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 1z7k_1_B DATA FIRST_RESID 2 DATA SEQUENCE VPMDcSRYPN TTSEEGKVMI LcNKALNPVc GTDGVTYDNE cVLcAHNLEQ DATA SEQUENCE GTSVGKKHDG Ec 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.106 176.094 0.020 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 P HA 0.491 nan 4.420 nan 0.000 0.285 3 P C -0.449 176.860 177.300 0.014 0.000 1.372 3 P CA 0.139 63.246 63.100 0.012 0.000 0.764 3 P CB 0.444 32.149 31.700 0.008 0.000 1.744 4 M N -2.821 116.787 119.600 0.013 0.000 2.643 4 M HA 0.461 4.941 4.480 -0.000 0.000 0.276 4 M C -1.986 174.327 176.300 0.021 0.000 1.200 4 M CA -0.887 54.427 55.300 0.023 0.000 0.863 4 M CB 2.089 34.710 32.600 0.035 0.000 1.711 4 M HN -0.055 nan 8.290 nan 0.000 0.492 5 D N 0.741 121.153 120.400 0.019 0.000 2.441 5 D HA 0.494 5.134 4.640 -0.000 0.000 0.231 5 D C -0.165 176.152 176.300 0.028 0.000 1.073 5 D CA -0.429 53.572 54.000 0.002 0.000 0.850 5 D CB 1.378 42.157 40.800 -0.036 0.000 1.062 5 D HN 0.736 nan 8.370 nan 0.000 0.524 6 c N 2.109 120.753 118.600 0.074 0.000 2.539 6 c HA 0.037 4.607 4.570 -0.000 0.000 0.271 6 c C 2.259 176.420 174.090 0.119 0.000 1.412 6 c CA 0.029 56.465 56.329 0.179 0.000 1.729 6 c CB -1.078 41.508 42.510 0.128 0.000 1.739 6 c HN 0.629 nan 8.230 nan 0.000 0.570 7 S N 0.540 116.243 115.700 0.006 0.000 2.453 7 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 7 S C 1.976 176.514 174.600 -0.103 0.000 1.005 7 S CA 0.432 58.618 58.200 -0.024 0.000 0.949 7 S CB -0.348 62.834 63.200 -0.030 0.000 0.774 7 S HN 0.679 nan 8.310 nan 0.000 0.510 8 R N 0.279 120.637 120.500 -0.238 0.000 2.303 8 R HA -0.092 4.248 4.340 -0.000 0.000 0.225 8 R C -0.715 175.234 176.300 -0.584 0.000 1.114 8 R CA 0.917 56.750 56.100 -0.445 0.000 1.007 8 R CB -0.018 29.897 30.300 -0.642 0.000 0.861 8 R HN 0.395 nan 8.270 nan 0.000 0.471 9 Y N 0.707 121.004 120.300 -0.005 0.000 2.429 9 Y HA 0.408 4.958 4.550 0.000 0.000 0.342 9 Y C -1.890 174.008 175.900 -0.004 0.000 1.004 9 Y CA -3.217 54.880 58.100 -0.004 0.000 1.075 9 Y CB 1.239 39.696 38.460 -0.004 0.000 1.214 9 Y HN 0.037 nan 8.280 nan 0.000 0.455 10 P HA 0.096 nan 4.420 nan 0.000 0.271 10 P C -1.280 176.065 177.300 0.076 0.000 1.218 10 P CA -0.191 62.954 63.100 0.075 0.000 0.780 10 P CB 1.004 32.740 31.700 0.058 0.000 0.901 11 N N -0.067 118.662 118.700 0.048 0.000 2.321 11 N HA 0.627 5.367 4.740 -0.000 0.000 0.290 11 N C -1.229 174.294 175.510 0.023 0.000 1.212 11 N CA -0.685 52.386 53.050 0.036 0.000 0.767 11 N CB 1.453 39.960 38.487 0.034 0.000 1.494 11 N HN 0.177 nan 8.380 nan 0.000 0.479 12 T N -0.304 114.260 114.554 0.017 0.000 2.933 12 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 12 T C -1.044 173.660 174.700 0.008 0.000 1.092 12 T CA -0.479 61.628 62.100 0.012 0.000 1.008 12 T CB 1.511 70.386 68.868 0.011 0.000 1.102 12 T HN 0.533 nan 8.240 nan 0.000 0.469 13 T N 2.219 116.776 114.554 0.006 0.000 2.799 13 T HA 0.504 4.854 4.350 -0.000 0.000 0.286 13 T C 0.619 175.320 174.700 0.002 0.000 0.973 13 T CA -0.314 61.788 62.100 0.003 0.000 1.035 13 T CB 1.503 70.372 68.868 0.002 0.000 0.932 13 T HN 0.555 nan 8.240 nan 0.000 0.469 14 S N 1.003 116.704 115.700 0.001 0.000 2.596 14 S HA 0.130 4.600 4.470 -0.000 0.000 0.262 14 S C 1.548 176.149 174.600 0.000 0.000 1.218 14 S CA -0.172 58.029 58.200 0.001 0.000 0.998 14 S CB 0.709 63.910 63.200 -0.000 0.000 1.060 14 S HN 0.822 nan 8.310 nan 0.000 0.552 15 E N 0.576 120.776 120.200 0.000 0.000 2.112 15 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 15 E C 1.473 178.073 176.600 -0.001 0.000 0.979 15 E CA 1.543 57.943 56.400 -0.000 0.000 0.814 15 E CB -0.165 29.535 29.700 0.000 0.000 0.762 15 E HN 0.731 nan 8.360 nan 0.000 0.460 16 E N -1.111 119.088 120.200 -0.001 0.000 2.403 16 E HA 0.159 4.509 4.350 -0.000 0.000 0.188 16 E C 0.691 177.289 176.600 -0.002 0.000 1.056 16 E CA 0.443 56.841 56.400 -0.002 0.000 0.892 16 E CB 0.317 30.015 29.700 -0.002 0.000 1.049 16 E HN 0.293 nan 8.360 nan 0.000 0.465 17 G N 1.788 110.586 108.800 -0.002 0.000 2.157 17 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 17 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 17 G C 0.033 174.931 174.900 -0.003 0.000 0.979 17 G CA -0.012 45.087 45.100 -0.003 0.000 0.650 17 G HN 0.240 nan 8.290 nan 0.000 0.529 18 K N 0.806 121.204 120.400 -0.003 0.000 2.383 18 K HA 0.388 4.708 4.320 -0.000 0.000 0.286 18 K C 0.483 177.081 176.600 -0.003 0.000 1.051 18 K CA -0.223 56.061 56.287 -0.004 0.000 0.974 18 K CB 1.408 33.906 32.500 -0.004 0.000 0.968 18 K HN 0.075 nan 8.250 nan 0.000 0.475 19 V N 5.976 125.888 119.914 -0.004 0.000 2.432 19 V HA 0.185 4.304 4.120 -0.000 0.000 0.271 19 V C 0.194 176.288 176.094 -0.001 0.000 1.046 19 V CA -0.159 62.140 62.300 -0.001 0.000 0.945 19 V CB 0.715 32.537 31.823 -0.002 0.000 0.992 19 V HN 0.705 nan 8.190 nan 0.000 0.471 20 M N 6.060 125.662 119.600 0.003 0.000 2.181 20 M HA 0.520 5.000 4.480 -0.000 0.000 0.323 20 M C -1.066 175.239 176.300 0.009 0.000 1.004 20 M CA -0.543 54.759 55.300 0.003 0.000 0.941 20 M CB 1.884 34.486 32.600 0.003 0.000 1.579 20 M HN 0.375 nan 8.290 nan 0.000 0.427 21 I N 4.341 124.915 120.570 0.006 0.000 2.395 21 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 21 I C -0.425 175.693 176.117 0.003 0.000 1.023 21 I CA 0.035 61.343 61.300 0.014 0.000 1.350 21 I CB 0.724 38.725 38.000 0.002 0.000 1.409 21 I HN 0.536 nan 8.210 nan 0.000 0.507 22 L N 6.048 127.286 121.223 0.025 0.000 2.264 22 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 22 L C -0.780 176.097 176.870 0.011 0.000 1.044 22 L CA -0.347 54.504 54.840 0.018 0.000 0.807 22 L CB 0.887 42.966 42.059 0.033 0.000 1.192 22 L HN 0.579 nan 8.230 nan 0.000 0.425 23 c N 2.517 121.102 118.600 -0.025 0.000 2.493 23 c HA 0.353 4.923 4.570 -0.000 0.000 0.326 23 c C 0.371 174.450 174.090 -0.018 0.000 1.200 23 c CA -1.179 55.112 56.329 -0.064 0.000 1.739 23 c CB 1.461 43.897 42.510 -0.123 0.000 2.300 23 c HN 0.870 nan 8.230 nan 0.000 0.500 24 N N 1.372 120.072 118.700 -0.000 0.000 2.415 24 N HA 0.060 4.800 4.740 -0.000 0.000 0.248 24 N C -0.404 175.106 175.510 0.000 0.000 1.271 24 N CA 0.028 53.090 53.050 0.020 0.000 0.913 24 N CB 0.757 39.274 38.487 0.050 0.000 1.129 24 N HN 0.666 nan 8.380 nan 0.000 0.444 25 K N -0.026 120.379 120.400 0.007 0.000 2.675 25 K HA 0.236 4.556 4.320 -0.000 0.000 0.213 25 K C -0.153 176.451 176.600 0.007 0.000 1.074 25 K CA -0.470 55.819 56.287 0.003 0.000 1.172 25 K CB 0.609 33.112 32.500 0.004 0.000 0.927 25 K HN 0.595 nan 8.250 nan 0.000 0.471 26 A N 1.000 123.826 122.820 0.011 0.000 2.322 26 A HA 0.311 4.631 4.320 -0.000 0.000 0.269 26 A C -0.414 177.177 177.584 0.011 0.000 1.094 26 A CA -0.509 51.536 52.037 0.015 0.000 0.807 26 A CB 0.419 19.433 19.000 0.023 0.000 1.047 26 A HN 0.424 nan 8.150 nan 0.000 0.487 27 L N 2.920 124.150 121.223 0.012 0.000 2.287 27 L HA 0.323 4.662 4.340 -0.000 0.000 0.280 27 L C -0.820 176.060 176.870 0.017 0.000 1.055 27 L CA -0.290 54.557 54.840 0.011 0.000 0.863 27 L CB -0.016 42.048 42.059 0.008 0.000 1.245 27 L HN 0.673 nan 8.230 nan 0.000 0.432 28 N N 5.938 124.651 118.700 0.021 0.000 2.762 28 N HA 0.305 5.045 4.740 -0.000 0.000 0.252 28 N C -2.649 172.881 175.510 0.034 0.000 1.269 28 N CA -1.037 52.030 53.050 0.030 0.000 0.799 28 N CB 1.557 40.066 38.487 0.036 0.000 1.173 28 N HN 0.355 nan 8.380 nan 0.000 0.516 29 P HA 0.018 nan 4.420 nan 0.000 0.268 29 P C -0.042 177.284 177.300 0.044 0.000 1.205 29 P CA -0.044 63.077 63.100 0.035 0.000 0.771 29 P CB 1.048 32.762 31.700 0.023 0.000 0.858 30 V N 0.393 120.337 119.914 0.048 0.000 3.001 30 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 30 V C -0.770 175.319 176.094 -0.009 0.000 1.099 30 V CA -1.030 61.284 62.300 0.022 0.000 0.989 30 V CB 1.795 33.632 31.823 0.022 0.000 1.040 30 V HN 0.722 nan 8.190 nan 0.000 0.434 31 c N 3.452 121.948 118.600 -0.175 0.000 2.264 31 c HA 0.841 5.411 4.570 -0.000 0.000 0.324 31 c C 1.044 175.048 174.090 -0.143 0.000 1.267 31 c CA 0.396 56.580 56.329 -0.243 0.000 1.618 31 c CB -0.636 41.439 42.510 -0.725 0.000 2.278 31 c HN 1.451 nan 8.230 nan 0.000 0.499 32 G N 3.498 112.333 108.800 0.058 0.000 2.569 32 G HA2 0.297 4.257 3.960 -0.000 0.000 0.249 32 G HA3 0.297 4.257 3.960 -0.000 0.000 0.249 32 G C 1.014 175.933 174.900 0.032 0.000 1.216 32 G CA 0.390 45.544 45.100 0.089 0.000 0.845 32 G HN 0.850 nan 8.290 nan 0.000 0.568 33 T N -0.571 113.998 114.554 0.024 0.000 3.025 33 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 33 T C 1.658 176.382 174.700 0.039 0.000 1.126 33 T CA 1.866 63.981 62.100 0.024 0.000 1.105 33 T CB -0.348 68.531 68.868 0.018 0.000 0.884 33 T HN 0.640 nan 8.240 nan 0.000 0.522 34 D N -0.476 119.963 120.400 0.065 0.000 2.340 34 D HA 0.200 4.840 4.640 -0.000 0.000 0.220 34 D C 1.544 177.865 176.300 0.036 0.000 1.039 34 D CA 0.754 54.791 54.000 0.063 0.000 0.866 34 D CB -0.842 40.018 40.800 0.100 0.000 0.913 34 D HN 0.471 nan 8.370 nan 0.000 0.523 35 G N 0.039 108.854 108.800 0.024 0.000 2.162 35 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 35 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 35 G C 0.199 175.074 174.900 -0.042 0.000 0.976 35 G CA 0.457 45.556 45.100 -0.003 0.000 0.655 35 G HN 0.824 nan 8.290 nan 0.000 0.533 36 V N 0.397 120.273 119.914 -0.062 0.000 2.539 36 V HA 0.805 4.925 4.120 -0.000 0.000 0.292 36 V C 0.433 176.352 176.094 -0.292 0.000 1.045 36 V CA 0.327 62.490 62.300 -0.229 0.000 0.945 36 V CB 1.682 33.262 31.823 -0.406 0.000 0.993 36 V HN 0.320 nan 8.190 nan 0.000 0.464 37 T N 7.169 121.540 114.554 -0.305 0.000 2.749 37 T HA 0.492 4.842 4.350 -0.000 0.000 0.295 37 T C -0.965 173.522 174.700 -0.355 0.000 0.936 37 T CA 0.462 62.435 62.100 -0.211 0.000 1.060 37 T CB 0.134 68.929 68.868 -0.121 0.000 0.904 37 T HN 0.642 nan 8.240 nan 0.000 0.500 38 Y N 1.644 121.888 120.300 -0.094 0.000 2.377 38 Y HA 0.246 4.796 4.550 -0.000 0.000 0.339 38 Y C 1.512 177.372 175.900 -0.067 0.000 1.011 38 Y CA -1.045 56.997 58.100 -0.095 0.000 1.093 38 Y CB 1.117 39.512 38.460 -0.108 0.000 1.201 38 Y HN 0.593 nan 8.280 nan 0.000 0.455 39 D N 1.143 121.583 120.400 0.066 0.000 2.149 39 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 39 D C 0.081 176.398 176.300 0.029 0.000 1.001 39 D CA 1.758 55.774 54.000 0.027 0.000 0.849 39 D CB 0.088 40.895 40.800 0.012 0.000 0.939 39 D HN 0.804 nan 8.370 nan 0.000 0.449 40 N N -1.491 117.228 118.700 0.030 0.000 3.020 40 N HA 0.049 4.789 4.740 -0.000 0.000 0.248 40 N C 0.359 175.854 175.510 -0.024 0.000 1.480 40 N CA -0.655 52.399 53.050 0.006 0.000 0.874 40 N CB 1.994 40.474 38.487 -0.012 0.000 1.433 40 N HN -0.259 nan 8.380 nan 0.000 0.530 41 E N -0.030 120.153 120.200 -0.028 0.000 2.110 41 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 41 E C 1.722 178.205 176.600 -0.195 0.000 0.988 41 E CA 1.420 57.791 56.400 -0.049 0.000 0.804 41 E CB -0.025 29.712 29.700 0.062 0.000 0.745 41 E HN 0.580 nan 8.360 nan 0.000 0.458 42 c N -0.146 118.198 118.600 -0.427 0.000 2.425 42 c HA -0.072 4.498 4.570 -0.000 0.000 0.277 42 c C 2.593 176.464 174.090 -0.365 0.000 1.280 42 c CA 0.836 56.681 56.329 -0.807 0.000 1.744 42 c CB -0.843 40.998 42.510 -1.114 0.000 1.989 42 c HN 0.338 nan 8.230 nan 0.000 0.491 43 V N 0.923 120.716 119.914 -0.201 0.000 2.427 43 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 43 V C 2.429 178.482 176.094 -0.069 0.000 1.051 43 V CA 2.060 64.314 62.300 -0.076 0.000 1.048 43 V CB -0.768 31.061 31.823 0.009 0.000 0.666 43 V HN 0.676 nan 8.190 nan 0.000 0.456 44 L N -0.588 120.528 121.223 -0.178 0.000 2.017 44 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 44 L C 2.547 179.288 176.870 -0.215 0.000 1.073 44 L CA 2.150 56.726 54.840 -0.440 0.000 0.745 44 L CB -0.396 41.347 42.059 -0.527 0.000 0.894 44 L HN 0.426 nan 8.230 nan 0.000 0.432 45 c N -0.072 118.435 118.600 -0.155 0.000 2.413 45 c HA -0.198 4.372 4.570 -0.000 0.000 0.276 45 c C 3.081 177.135 174.090 -0.060 0.000 1.236 45 c CA 0.875 57.153 56.329 -0.084 0.000 1.735 45 c CB -1.339 41.139 42.510 -0.054 0.000 2.031 45 c HN 0.727 nan 8.230 nan 0.000 0.474 46 A N -0.453 122.328 122.820 -0.065 0.000 1.902 46 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 46 A C 2.128 179.712 177.584 0.001 0.000 1.181 46 A CA 1.881 53.900 52.037 -0.030 0.000 0.623 46 A CB -1.083 17.899 19.000 -0.029 0.000 0.818 46 A HN 0.821 nan 8.150 nan 0.000 0.443 47 H N 0.291 119.324 119.070 -0.061 0.000 2.319 47 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 47 H C 1.750 177.055 175.328 -0.038 0.000 1.092 47 H CA 1.963 57.997 56.048 -0.023 0.000 1.302 47 H CB -0.142 29.625 29.762 0.008 0.000 1.373 47 H HN 0.386 nan 8.280 nan 0.000 0.497 48 N N 0.962 119.586 118.700 -0.126 0.000 2.120 48 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 48 N C 2.213 177.642 175.510 -0.136 0.000 1.024 48 N CA 0.483 53.445 53.050 -0.146 0.000 0.852 48 N CB -0.397 38.052 38.487 -0.063 0.000 1.003 48 N HN 0.322 nan 8.380 nan 0.000 0.424 49 L N 1.314 122.483 121.223 -0.091 0.000 2.056 49 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 49 L C 1.751 178.574 176.870 -0.078 0.000 1.078 49 L CA 1.683 56.483 54.840 -0.066 0.000 0.749 49 L CB -0.664 41.373 42.059 -0.036 0.000 0.901 49 L HN 0.053 nan 8.230 nan 0.000 0.433 50 E N -0.807 119.335 120.200 -0.096 0.000 2.158 50 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 50 E C 2.049 178.582 176.600 -0.111 0.000 0.982 50 E CA 0.814 57.165 56.400 -0.082 0.000 0.823 50 E CB 0.205 29.869 29.700 -0.060 0.000 0.766 50 E HN 0.375 nan 8.360 nan 0.000 0.468 51 Q N -1.519 118.160 119.800 -0.202 0.000 2.396 51 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 51 Q C 1.117 177.034 176.000 -0.140 0.000 0.906 51 Q CA 0.811 56.495 55.803 -0.199 0.000 0.927 51 Q CB 1.123 29.640 28.738 -0.369 0.000 1.069 51 Q HN 0.346 nan 8.270 nan 0.000 0.523 52 G N 1.894 110.617 108.800 -0.127 0.000 2.148 52 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 52 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 52 G C 0.530 175.387 174.900 -0.072 0.000 0.981 52 G CA 0.770 45.822 45.100 -0.081 0.000 0.670 52 G HN 0.468 nan 8.290 nan 0.000 0.528 53 T N -2.756 111.737 114.554 -0.102 0.000 2.770 53 T HA 0.661 5.011 4.350 -0.000 0.000 0.281 53 T C 0.769 175.450 174.700 -0.033 0.000 0.981 53 T CA 0.482 62.551 62.100 -0.051 0.000 0.955 53 T CB 1.994 70.839 68.868 -0.037 0.000 1.060 53 T HN 0.840 nan 8.240 nan 0.000 0.531 54 S N 0.217 115.915 115.700 -0.004 0.000 2.665 54 S HA 0.380 4.850 4.470 -0.000 0.000 0.235 54 S C -0.351 174.251 174.600 0.003 0.000 1.084 54 S CA -0.695 57.501 58.200 -0.006 0.000 1.151 54 S CB -0.553 62.644 63.200 -0.005 0.000 1.151 54 S HN 0.616 nan 8.310 nan 0.000 0.461 55 V N 2.149 122.071 119.914 0.013 0.000 2.655 55 V HA 0.479 4.599 4.120 -0.000 0.000 0.300 55 V C 1.357 177.430 176.094 -0.034 0.000 1.044 55 V CA 0.371 62.674 62.300 0.006 0.000 1.095 55 V CB 0.859 32.697 31.823 0.025 0.000 0.952 55 V HN 0.560 nan 8.190 nan 0.000 0.485 56 G N 3.167 111.954 108.800 -0.022 0.000 2.552 56 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 56 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 56 G C -0.651 174.225 174.900 -0.041 0.000 1.240 56 G CA -0.809 44.274 45.100 -0.029 0.000 1.002 56 G HN 0.667 nan 8.290 nan 0.000 0.493 57 K N 0.174 120.555 120.400 -0.032 0.000 2.262 57 K HA 0.251 4.571 4.320 -0.000 0.000 0.282 57 K C 1.017 177.605 176.600 -0.020 0.000 1.066 57 K CA -0.459 55.808 56.287 -0.035 0.000 0.901 57 K CB 1.040 33.528 32.500 -0.020 0.000 1.089 57 K HN 0.483 nan 8.250 nan 0.000 0.476 58 K N 2.536 122.906 120.400 -0.051 0.000 2.031 58 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 58 K C -0.279 176.358 176.600 0.062 0.000 1.049 58 K CA 1.429 57.708 56.287 -0.012 0.000 0.939 58 K CB 0.087 32.562 32.500 -0.041 0.000 0.717 58 K HN 0.837 nan 8.250 nan 0.000 0.438 59 H N -3.653 115.434 119.070 0.029 0.000 3.068 59 H HA 0.221 4.777 4.556 -0.000 0.000 0.342 59 H C -0.564 174.782 175.328 0.030 0.000 1.284 59 H CA -0.810 55.252 56.048 0.025 0.000 1.181 59 H CB 0.572 30.346 29.762 0.021 0.000 1.898 59 H HN -0.177 nan 8.280 nan 0.000 0.540 60 D N 1.620 122.136 120.400 0.194 0.000 2.221 60 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 60 D C 1.302 177.709 176.300 0.179 0.000 0.982 60 D CA 1.641 55.720 54.000 0.132 0.000 0.857 60 D CB -0.131 40.728 40.800 0.098 0.000 0.934 60 D HN 0.670 nan 8.370 nan 0.000 0.475 61 G N 0.434 109.458 108.800 0.373 0.000 2.508 61 G HA2 0.247 4.207 3.960 -0.000 0.000 0.278 61 G HA3 0.247 4.207 3.960 -0.000 0.000 0.278 61 G C -0.146 174.870 174.900 0.193 0.000 1.389 61 G CA -0.526 44.729 45.100 0.258 0.000 1.050 61 G HN 0.118 nan 8.290 nan 0.000 0.522 62 E N -1.268 119.024 120.200 0.153 0.000 2.331 62 E HA 0.309 4.659 4.350 -0.000 0.000 0.272 62 E C -0.021 176.667 176.600 0.146 0.000 1.036 62 E CA -0.857 55.594 56.400 0.085 0.000 0.864 62 E CB 0.618 30.348 29.700 0.050 0.000 1.035 62 E HN 0.315 nan 8.360 nan 0.000 0.408 63 c N 0.000 118.630 118.600 0.050 0.000 0.000 63 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 63 c CA 0.000 56.386 56.329 0.095 0.000 0.000 63 c CB 0.000 42.516 42.510 0.009 0.000 0.000 63 c HN 0.000 nan 8.230 nan 0.000 0.000