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 1wap_1_T DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.437 176.300 0.228 0.000 2.045 8 D CA 0.000 54.083 54.000 0.138 0.000 0.868 8 D CB 0.000 40.801 40.800 0.002 0.000 0.688 9 F N -0.736 119.244 119.950 0.049 0.000 2.675 9 F HA 0.834 5.360 4.527 -0.001 0.000 0.324 9 F C -0.949 174.806 175.800 -0.076 0.000 1.106 9 F CA -1.076 56.890 58.000 -0.057 0.000 0.970 9 F CB 0.806 39.773 39.000 -0.056 0.000 1.385 9 F HN 0.165 nan 8.300 nan 0.000 0.489 10 V N -0.537 119.440 119.914 0.105 0.000 2.823 10 V HA 0.871 4.991 4.120 -0.001 0.000 0.312 10 V C -1.310 174.874 176.094 0.150 0.000 1.072 10 V CA -1.069 61.250 62.300 0.032 0.000 0.937 10 V CB 1.284 33.075 31.823 -0.054 0.000 1.013 10 V HN 0.861 nan 8.190 nan 0.000 0.430 11 V N 4.885 124.868 119.914 0.115 0.000 2.398 11 V HA 0.600 4.720 4.120 -0.001 0.000 0.286 11 V C -0.252 175.862 176.094 0.034 0.000 1.026 11 V CA -0.218 62.139 62.300 0.096 0.000 0.868 11 V CB 1.222 33.115 31.823 0.116 0.000 0.982 11 V HN 0.809 nan 8.190 nan 0.000 0.443 12 I N 4.786 125.366 120.570 0.015 0.000 2.499 12 I HA 0.480 4.649 4.170 -0.001 0.000 0.288 12 I C -0.332 175.783 176.117 -0.003 0.000 1.048 12 I CA -0.433 60.867 61.300 -0.000 0.000 1.062 12 I CB 1.945 39.937 38.000 -0.014 0.000 1.238 12 I HN 0.490 nan 8.210 nan 0.000 0.426 13 K N 5.610 126.009 120.400 -0.002 0.000 2.307 13 K HA 0.766 5.085 4.320 -0.001 0.000 0.263 13 K C -0.657 175.939 176.600 -0.007 0.000 0.973 13 K CA -0.550 55.734 56.287 -0.004 0.000 0.846 13 K CB 1.598 34.098 32.500 -0.000 0.000 1.100 13 K HN 0.727 nan 8.250 nan 0.000 0.438 14 A N 3.722 126.536 122.820 -0.010 0.000 2.454 14 A HA 0.195 4.515 4.320 -0.001 0.000 0.260 14 A C 0.644 178.223 177.584 -0.008 0.000 1.106 14 A CA -0.427 51.603 52.037 -0.011 0.000 0.780 14 A CB 0.845 19.837 19.000 -0.014 0.000 1.044 14 A HN 0.634 nan 8.150 nan 0.000 0.498 15 V N 2.272 122.182 119.914 -0.007 0.000 3.565 15 V HA 0.095 4.215 4.120 -0.001 0.000 0.260 15 V C 0.861 176.952 176.094 -0.006 0.000 1.231 15 V CA 1.694 63.991 62.300 -0.005 0.000 1.100 15 V CB -0.647 31.174 31.823 -0.004 0.000 0.807 15 V HN 1.024 nan 8.190 nan 0.000 0.454 16 E N -1.473 118.722 120.200 -0.007 0.000 2.445 16 E HA 0.372 4.721 4.350 -0.001 0.000 0.273 16 E C -1.538 175.056 176.600 -0.010 0.000 0.961 16 E CA -0.950 55.445 56.400 -0.007 0.000 0.807 16 E CB 1.296 30.992 29.700 -0.007 0.000 1.362 16 E HN -0.050 nan 8.360 nan 0.000 0.453 17 D N -0.423 119.971 120.400 -0.009 0.000 2.357 17 D HA 0.294 4.933 4.640 -0.001 0.000 0.242 17 D C 0.883 177.174 176.300 -0.014 0.000 1.153 17 D CA 1.418 55.411 54.000 -0.011 0.000 0.918 17 D CB 0.959 41.753 40.800 -0.009 0.000 1.181 17 D HN 0.827 nan 8.370 nan 0.000 0.435 18 G N 0.009 108.799 108.800 -0.017 0.000 2.187 18 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.261 18 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.261 18 G C 0.442 175.325 174.900 -0.029 0.000 1.000 18 G CA 0.350 45.437 45.100 -0.023 0.000 0.718 18 G HN 0.450 nan 8.290 nan 0.000 0.519 19 V N 0.080 119.976 119.914 -0.029 0.000 2.788 19 V HA 0.178 4.297 4.120 -0.001 0.000 0.307 19 V C 0.755 176.818 176.094 -0.051 0.000 1.069 19 V CA 0.546 62.825 62.300 -0.035 0.000 1.173 19 V CB 0.881 32.686 31.823 -0.030 0.000 0.925 19 V HN 0.496 nan 8.190 nan 0.000 0.492 20 N N 2.480 121.140 118.700 -0.066 0.000 2.392 20 N HA 0.540 5.280 4.740 -0.001 0.000 0.283 20 N C -1.109 174.331 175.510 -0.117 0.000 1.003 20 N CA -0.472 52.517 53.050 -0.100 0.000 0.892 20 N CB 2.037 40.454 38.487 -0.117 0.000 1.193 20 N HN 0.405 nan 8.380 nan 0.000 0.487 21 V N 3.731 123.572 119.914 -0.122 0.000 2.313 21 V HA 0.420 4.540 4.120 -0.001 0.000 0.278 21 V C -0.246 175.745 176.094 -0.172 0.000 1.017 21 V CA -0.543 61.685 62.300 -0.121 0.000 0.823 21 V CB 0.264 32.043 31.823 -0.072 0.000 1.010 21 V HN 0.585 nan 8.190 nan 0.000 0.443 22 I N 4.061 124.482 120.570 -0.248 0.000 2.354 22 I HA 0.582 4.751 4.170 -0.001 0.000 0.292 22 I C 0.882 176.810 176.117 -0.316 0.000 0.989 22 I CA -0.282 60.788 61.300 -0.384 0.000 1.188 22 I CB 1.774 39.347 38.000 -0.711 0.000 1.342 22 I HN 0.648 nan 8.210 nan 0.000 0.457 23 G N 6.772 115.377 108.800 -0.326 0.000 2.322 23 G HA2 0.612 4.572 3.960 -0.001 0.000 0.309 23 G HA3 0.612 4.572 3.960 -0.001 0.000 0.309 23 G C -0.864 173.863 174.900 -0.289 0.000 1.121 23 G CA -0.357 44.566 45.100 -0.295 0.000 0.886 23 G HN 0.280 nan 8.290 nan 0.000 0.447 24 L N 1.894 123.149 121.223 0.054 0.000 2.309 24 L HA 0.415 4.755 4.340 -0.001 0.000 0.282 24 L C 1.215 178.288 176.870 0.338 0.000 1.036 24 L CA -0.544 54.435 54.840 0.232 0.000 0.806 24 L CB 1.766 43.968 42.059 0.238 0.000 1.220 24 L HN 0.662 nan 8.230 nan 0.000 0.429 25 T N 0.198 114.970 114.554 0.362 0.000 2.916 25 T HA 0.229 4.578 4.350 -0.001 0.000 0.303 25 T C 0.298 175.110 174.700 0.186 0.000 1.025 25 T CA -0.612 61.670 62.100 0.304 0.000 1.142 25 T CB 0.419 69.427 68.868 0.234 0.000 0.947 25 T HN 0.567 nan 8.240 nan 0.000 0.544 26 R N 1.702 122.285 120.500 0.139 0.000 2.490 26 R HA 0.539 4.879 4.340 -0.001 0.000 0.280 26 R C 0.711 177.040 176.300 0.048 0.000 1.077 26 R CA 0.819 56.963 56.100 0.075 0.000 1.065 26 R CB -0.177 30.138 30.300 0.025 0.000 1.003 26 R HN 1.186 nan 8.270 nan 0.000 0.470 27 G N 0.847 109.668 108.800 0.036 0.000 2.316 27 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.349 27 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.349 27 G C 0.470 175.387 174.900 0.029 0.000 1.274 27 G CA -0.135 44.980 45.100 0.025 0.000 1.018 27 G HN 0.595 nan 8.290 nan 0.000 0.486 28 T N -1.969 112.600 114.554 0.024 0.000 2.788 28 T HA 0.078 4.428 4.350 -0.001 0.000 0.268 28 T C 0.620 175.337 174.700 0.027 0.000 1.044 28 T CA 2.131 64.243 62.100 0.021 0.000 1.139 28 T CB -0.237 68.641 68.868 0.016 0.000 0.867 28 T HN 0.490 nan 8.240 nan 0.000 0.454 29 D N 1.602 122.023 120.400 0.035 0.000 2.225 29 D HA 0.459 5.099 4.640 -0.001 0.000 0.249 29 D C -0.668 175.668 176.300 0.059 0.000 1.052 29 D CA -0.063 53.960 54.000 0.039 0.000 0.909 29 D CB 1.516 42.339 40.800 0.038 0.000 1.186 29 D HN 0.173 nan 8.370 nan 0.000 0.431 30 T N 1.876 116.462 114.554 0.054 0.000 2.864 30 T HA 0.462 4.811 4.350 -0.001 0.000 0.310 30 T C -0.031 174.707 174.700 0.064 0.000 1.040 30 T CA -0.909 61.240 62.100 0.082 0.000 0.977 30 T CB 0.685 69.599 68.868 0.075 0.000 0.976 30 T HN 0.366 nan 8.240 nan 0.000 0.459 31 K N 1.030 121.494 120.400 0.107 0.000 2.495 31 K HA 0.709 5.029 4.320 -0.001 0.000 0.268 31 K C -1.356 175.384 176.600 0.233 0.000 1.008 31 K CA -1.104 55.216 56.287 0.055 0.000 0.882 31 K CB 1.175 33.689 32.500 0.023 0.000 1.443 31 K HN 0.074 nan 8.250 nan 0.000 0.447 32 F N 2.834 122.804 119.950 0.033 0.000 2.472 32 F HA 0.169 4.695 4.527 -0.001 0.000 0.364 32 F C 1.324 177.137 175.800 0.022 0.000 1.090 32 F CA -0.562 57.427 58.000 -0.018 0.000 1.188 32 F CB 0.025 38.999 39.000 -0.043 0.000 1.105 32 F HN 0.798 nan 8.300 nan 0.000 0.536 33 H N -0.573 118.645 119.070 0.246 0.000 2.595 33 H HA 0.237 4.792 4.556 -0.001 0.000 0.265 33 H C -0.197 175.255 175.328 0.207 0.000 0.953 33 H CA 0.372 56.528 56.048 0.181 0.000 1.197 33 H CB 0.168 30.015 29.762 0.143 0.000 1.438 33 H HN 0.589 nan 8.280 nan 0.000 0.531 34 H N -0.479 118.460 119.070 -0.218 0.000 3.123 34 H HA 0.426 4.981 4.556 -0.001 0.000 0.346 34 H C -1.682 173.546 175.328 -0.167 0.000 1.138 34 H CA -0.724 55.266 56.048 -0.097 0.000 1.273 34 H CB 1.892 31.653 29.762 -0.001 0.000 1.926 34 H HN 0.153 nan 8.280 nan 0.000 0.524 35 S N 3.517 118.813 115.700 -0.672 0.000 2.594 35 S HA 0.281 4.751 4.470 -0.001 0.000 0.322 35 S C -0.887 173.294 174.600 -0.698 0.000 1.085 35 S CA -0.694 57.191 58.200 -0.525 0.000 1.116 35 S CB 0.594 63.619 63.200 -0.292 0.000 0.979 35 S HN 0.625 nan 8.310 nan 0.000 0.465 36 E N 4.183 124.137 120.200 -0.411 0.000 2.152 36 E HA 0.228 4.578 4.350 -0.001 0.000 0.285 36 E C 0.029 176.567 176.600 -0.105 0.000 1.043 36 E CA -0.507 55.806 56.400 -0.145 0.000 0.839 36 E CB 0.557 30.315 29.700 0.097 0.000 1.069 36 E HN 0.630 nan 8.360 nan 0.000 0.399 37 K N 4.939 125.290 120.400 -0.081 0.000 2.249 37 K HA 0.251 4.571 4.320 -0.001 0.000 0.280 37 K C -0.798 175.783 176.600 -0.032 0.000 1.033 37 K CA -0.414 55.839 56.287 -0.058 0.000 0.946 37 K CB 0.703 33.176 32.500 -0.045 0.000 1.005 37 K HN 0.479 nan 8.250 nan 0.000 0.469 38 L N 3.660 124.864 121.223 -0.031 0.000 2.343 38 L HA 0.273 4.613 4.340 -0.001 0.000 0.278 38 L C -0.608 176.251 176.870 -0.019 0.000 0.996 38 L CA -0.912 53.915 54.840 -0.022 0.000 0.831 38 L CB 1.821 43.866 42.059 -0.023 0.000 1.232 38 L HN 0.801 nan 8.230 nan 0.000 0.413 39 D N 3.026 123.418 120.400 -0.014 0.000 2.354 39 D HA 0.101 4.741 4.640 -0.001 0.000 0.247 39 D C 0.081 176.374 176.300 -0.011 0.000 1.138 39 D CA -0.324 53.669 54.000 -0.012 0.000 0.958 39 D CB 1.328 42.122 40.800 -0.010 0.000 1.144 39 D HN 0.271 nan 8.370 nan 0.000 0.458 40 K N 0.036 120.430 120.400 -0.009 0.000 2.530 40 K HA 0.061 4.381 4.320 -0.001 0.000 0.280 40 K C 0.974 177.570 176.600 -0.007 0.000 1.004 40 K CA 1.007 57.289 56.287 -0.008 0.000 1.071 40 K CB -0.026 32.470 32.500 -0.007 0.000 0.876 40 K HN 0.639 nan 8.250 nan 0.000 0.487 41 G N 2.869 111.665 108.800 -0.007 0.000 2.225 41 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.254 41 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.254 41 G C -0.152 174.743 174.900 -0.007 0.000 0.988 41 G CA 0.383 45.480 45.100 -0.006 0.000 0.625 41 G HN 0.694 nan 8.290 nan 0.000 0.527 42 E N -0.292 119.903 120.200 -0.009 0.000 2.374 42 E HA 0.517 4.867 4.350 -0.001 0.000 0.260 42 E C -0.221 176.373 176.600 -0.010 0.000 1.101 42 E CA -0.224 56.170 56.400 -0.010 0.000 0.907 42 E CB 1.872 31.566 29.700 -0.010 0.000 1.014 42 E HN 0.156 nan 8.360 nan 0.000 0.427 43 V N 3.216 123.123 119.914 -0.012 0.000 2.588 43 V HA 0.414 4.533 4.120 -0.001 0.000 0.304 43 V C -0.459 175.624 176.094 -0.018 0.000 1.042 43 V CA -0.689 61.603 62.300 -0.012 0.000 0.877 43 V CB 1.657 33.474 31.823 -0.011 0.000 0.996 43 V HN 0.552 nan 8.190 nan 0.000 0.425 44 I N 5.062 125.622 120.570 -0.017 0.000 2.509 44 I HA 0.614 4.784 4.170 -0.001 0.000 0.293 44 I C -1.288 174.816 176.117 -0.022 0.000 1.020 44 I CA -0.828 60.458 61.300 -0.023 0.000 1.088 44 I CB 1.820 39.808 38.000 -0.020 0.000 1.267 44 I HN 0.552 nan 8.210 nan 0.000 0.430 45 I N 7.991 128.535 120.570 -0.044 0.000 2.330 45 I HA 0.570 4.739 4.170 -0.001 0.000 0.286 45 I C -0.034 176.044 176.117 -0.065 0.000 1.025 45 I CA 0.042 61.308 61.300 -0.056 0.000 1.197 45 I CB 1.369 39.265 38.000 -0.174 0.000 1.358 45 I HN 0.524 nan 8.210 nan 0.000 0.467 46 A N 5.905 128.713 122.820 -0.021 0.000 2.355 46 A HA 0.746 5.065 4.320 -0.001 0.000 0.317 46 A C -0.504 177.042 177.584 -0.063 0.000 1.094 46 A CA -0.625 51.377 52.037 -0.058 0.000 0.764 46 A CB 1.081 20.029 19.000 -0.086 0.000 1.230 46 A HN 0.642 nan 8.150 nan 0.000 0.448 47 Q N 0.447 120.214 119.800 -0.055 0.000 2.221 47 Q HA 0.499 4.839 4.340 -0.001 0.000 0.242 47 Q C -1.237 174.668 176.000 -0.159 0.000 0.940 47 Q CA -0.388 55.404 55.803 -0.018 0.000 0.896 47 Q CB 1.238 30.013 28.738 0.062 0.000 1.226 47 Q HN 0.659 nan 8.270 nan 0.000 0.463 48 F N 0.769 120.776 119.950 0.093 0.000 2.418 48 F HA 0.248 4.775 4.527 0.000 0.000 0.341 48 F C 0.999 176.838 175.800 0.065 0.000 1.120 48 F CA 0.162 58.207 58.000 0.074 0.000 1.232 48 F CB 1.086 40.119 39.000 0.054 0.000 1.175 48 F HN 0.512 nan 8.300 nan 0.000 0.569 49 T N -1.459 113.242 114.554 0.245 0.000 2.647 49 T HA 0.337 4.686 4.350 -0.001 0.000 0.295 49 T C 0.560 175.302 174.700 0.070 0.000 1.126 49 T CA -0.780 61.402 62.100 0.136 0.000 1.040 49 T CB 1.130 70.071 68.868 0.122 0.000 1.472 49 T HN 0.365 nan 8.240 nan 0.000 0.500 50 E N 0.013 120.205 120.200 -0.014 0.000 2.160 50 E HA -0.083 4.267 4.350 -0.001 0.000 0.195 50 E C 1.470 177.841 176.600 -0.382 0.000 0.991 50 E CA 1.799 58.075 56.400 -0.205 0.000 0.810 50 E CB -0.352 29.155 29.700 -0.321 0.000 0.742 50 E HN 0.743 nan 8.360 nan 0.000 0.466 51 H N -1.642 117.428 119.070 -0.001 0.000 2.639 51 H HA 0.250 4.806 4.556 -0.000 0.000 0.267 51 H C -0.194 175.147 175.328 0.021 0.000 0.958 51 H CA 0.672 56.681 56.048 -0.065 0.000 1.221 51 H CB 0.905 30.536 29.762 -0.218 0.000 1.446 51 H HN -0.120 nan 8.280 nan 0.000 0.512 52 T N 0.043 114.723 114.554 0.210 0.000 2.791 52 T HA 0.235 4.585 4.350 -0.001 0.000 0.288 52 T C 0.457 175.370 174.700 0.355 0.000 0.999 52 T CA -0.422 61.878 62.100 0.333 0.000 0.952 52 T CB 1.341 70.411 68.868 0.336 0.000 0.938 52 T HN 0.292 nan 8.240 nan 0.000 0.444 53 S N 0.934 116.828 115.700 0.323 0.000 2.666 53 S HA 0.660 5.130 4.470 -0.001 0.000 0.239 53 S C 0.380 175.139 174.600 0.265 0.000 1.031 53 S CA -0.397 57.958 58.200 0.259 0.000 1.015 53 S CB 0.547 63.802 63.200 0.091 0.000 0.981 53 S HN 0.863 nan 8.310 nan 0.000 0.547 54 A N 0.926 123.977 122.820 0.385 0.000 2.574 54 A HA 0.803 5.122 4.320 -0.001 0.000 0.297 54 A C -1.498 176.258 177.584 0.286 0.000 1.062 54 A CA -0.722 51.539 52.037 0.372 0.000 0.686 54 A CB 1.071 20.191 19.000 0.199 0.000 1.285 54 A HN 0.377 nan 8.150 nan 0.000 0.403 55 I N 1.116 121.823 120.570 0.229 0.000 2.533 55 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 55 I C -0.354 175.768 176.117 0.009 0.000 1.056 55 I CA -0.471 60.850 61.300 0.035 0.000 1.057 55 I CB 2.363 40.313 38.000 -0.085 0.000 1.240 55 I HN 0.706 nan 8.210 nan 0.000 0.423 56 K N 5.568 125.918 120.400 -0.084 0.000 2.270 56 K HA 0.762 5.081 4.320 -0.001 0.000 0.255 56 K C -1.627 174.899 176.600 -0.123 0.000 0.936 56 K CA -0.526 55.702 56.287 -0.099 0.000 0.809 56 K CB 2.007 34.405 32.500 -0.171 0.000 1.131 56 K HN 0.399 nan 8.250 nan 0.000 0.427 57 V N 4.334 124.204 119.914 -0.072 0.000 2.495 57 V HA 0.528 4.648 4.120 -0.001 0.000 0.298 57 V C -0.635 175.428 176.094 -0.053 0.000 1.031 57 V CA -0.862 61.398 62.300 -0.068 0.000 0.871 57 V CB 1.560 33.358 31.823 -0.041 0.000 0.988 57 V HN 0.792 nan 8.190 nan 0.000 0.432 58 R N 2.819 123.284 120.500 -0.059 0.000 2.514 58 R HA 0.707 5.046 4.340 -0.001 0.000 0.296 58 R C -0.186 176.094 176.300 -0.033 0.000 1.012 58 R CA 0.444 56.520 56.100 -0.039 0.000 0.897 58 R CB 1.829 32.101 30.300 -0.046 0.000 1.184 58 R HN 1.229 nan 8.270 nan 0.000 0.440 59 G N 2.175 110.962 108.800 -0.020 0.000 2.381 59 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.672 59 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.672 59 G C -1.494 173.398 174.900 -0.013 0.000 1.324 59 G CA -0.882 44.208 45.100 -0.017 0.000 0.975 59 G HN 0.611 nan 8.290 nan 0.000 0.593 60 E N 0.036 120.230 120.200 -0.010 0.000 2.223 60 E HA 0.582 4.931 4.350 -0.001 0.000 0.282 60 E C 0.225 176.821 176.600 -0.008 0.000 1.046 60 E CA 0.244 56.640 56.400 -0.007 0.000 0.857 60 E CB 0.767 30.464 29.700 -0.005 0.000 1.055 60 E HN 1.505 nan 8.360 nan 0.000 0.409 61 A N 4.008 126.824 122.820 -0.007 0.000 2.608 61 A HA 0.439 4.759 4.320 -0.001 0.000 0.292 61 A C -1.952 175.631 177.584 -0.002 0.000 1.066 61 A CA -0.808 51.225 52.037 -0.007 0.000 0.676 61 A CB 1.157 20.150 19.000 -0.012 0.000 1.277 61 A HN 0.530 nan 8.150 nan 0.000 0.413 62 L N 1.426 122.649 121.223 -0.001 0.000 2.295 62 L HA 0.842 5.182 4.340 -0.001 0.000 0.285 62 L C -1.100 175.773 176.870 0.004 0.000 1.035 62 L CA -0.215 54.626 54.840 0.003 0.000 0.806 62 L CB 0.781 42.843 42.059 0.004 0.000 1.214 62 L HN 0.535 nan 8.230 nan 0.000 0.426 63 I N 4.511 125.084 120.570 0.006 0.000 2.433 63 I HA 0.438 4.608 4.170 -0.001 0.000 0.292 63 I C -0.506 175.614 176.117 0.006 0.000 1.001 63 I CA -0.436 60.867 61.300 0.006 0.000 1.119 63 I CB 1.807 39.811 38.000 0.007 0.000 1.289 63 I HN 0.594 nan 8.210 nan 0.000 0.438 64 Q N 4.308 124.110 119.800 0.003 0.000 2.333 64 Q HA 0.616 4.956 4.340 -0.001 0.000 0.267 64 Q C -0.561 175.408 176.000 -0.052 0.000 1.012 64 Q CA -0.635 55.162 55.803 -0.011 0.000 0.824 64 Q CB 2.752 31.494 28.738 0.006 0.000 1.290 64 Q HN 0.806 nan 8.270 nan 0.000 0.449 65 T N -2.345 112.148 114.554 -0.103 0.000 2.716 65 T HA 0.600 4.949 4.350 -0.001 0.000 0.286 65 T C 0.706 175.217 174.700 -0.315 0.000 1.052 65 T CA -0.096 61.865 62.100 -0.231 0.000 1.024 65 T CB 0.878 69.609 68.868 -0.228 0.000 1.349 65 T HN 0.451 nan 8.240 nan 0.000 0.525 66 A N -0.359 122.136 122.820 -0.542 0.000 2.076 66 A HA 0.053 4.373 4.320 -0.001 0.000 0.220 66 A C 1.180 178.492 177.584 -0.453 0.000 1.160 66 A CA 1.211 52.915 52.037 -0.554 0.000 0.653 66 A CB -1.129 17.457 19.000 -0.689 0.000 0.801 66 A HN 0.791 nan 8.150 nan 0.000 0.455 67 Y N -0.798 119.480 120.300 -0.037 0.000 2.524 67 Y HA 0.458 5.008 4.550 -0.001 0.000 0.266 67 Y C 1.399 177.290 175.900 -0.015 0.000 1.180 67 Y CA -0.392 57.695 58.100 -0.022 0.000 1.244 67 Y CB -0.526 37.924 38.460 -0.016 0.000 1.125 67 Y HN 0.469 nan 8.280 nan 0.000 0.524 68 G N 0.075 108.904 108.800 0.048 0.000 2.352 68 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.324 68 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.324 68 G C -1.066 173.846 174.900 0.021 0.000 1.249 68 G CA -1.087 44.037 45.100 0.039 0.000 1.053 68 G HN 0.067 nan 8.290 nan 0.000 0.492 69 E N -0.769 119.446 120.200 0.025 0.000 2.212 69 E HA 0.707 5.057 4.350 -0.001 0.000 0.270 69 E C -0.484 176.131 176.600 0.025 0.000 0.956 69 E CA -0.758 55.653 56.400 0.019 0.000 0.825 69 E CB 1.871 31.579 29.700 0.014 0.000 1.167 69 E HN 0.528 nan 8.360 nan 0.000 0.400 70 M N 2.058 121.670 119.600 0.021 0.000 2.421 70 M HA 0.299 4.779 4.480 -0.001 0.000 0.287 70 M C -1.873 174.436 176.300 0.015 0.000 1.183 70 M CA -0.429 54.884 55.300 0.022 0.000 0.916 70 M CB 2.016 34.634 32.600 0.030 0.000 1.701 70 M HN 0.204 nan 8.290 nan 0.000 0.470 71 K N 2.019 122.427 120.400 0.013 0.000 2.323 71 K HA 0.687 5.007 4.320 -0.001 0.000 0.259 71 K C -1.074 175.530 176.600 0.007 0.000 0.947 71 K CA -0.394 55.898 56.287 0.008 0.000 0.819 71 K CB 1.323 33.827 32.500 0.007 0.000 1.109 71 K HN 0.854 nan 8.250 nan 0.000 0.429 72 S N 2.994 118.696 115.700 0.004 0.000 2.585 72 S HA 0.370 4.840 4.470 -0.001 0.000 0.277 72 S C -0.278 174.322 174.600 0.000 0.000 1.241 72 S CA -0.738 57.463 58.200 0.002 0.000 1.041 72 S CB 1.522 64.720 63.200 -0.003 0.000 0.987 72 S HN 0.513 nan 8.310 nan 0.000 0.512 73 E N 1.279 121.479 120.200 0.001 0.000 2.232 73 E HA 0.436 4.785 4.350 -0.001 0.000 0.264 73 E C -0.348 176.252 176.600 -0.001 0.000 0.973 73 E CA -0.743 55.658 56.400 0.001 0.000 0.849 73 E CB 1.571 31.273 29.700 0.003 0.000 1.198 73 E HN 0.875 nan 8.360 nan 0.000 0.407 74 K N 0.000 120.400 120.400 -0.001 0.000 2.780 74 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 74 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 74 K CB 0.000 32.500 32.500 0.000 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543