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 3h4n_1_A DATA FIRST_RESID 3 DATA SEQUENCE VVVLEAKNGN VTFDHKKHAG VKGECKACHT EAGGKIAGMG KDWAHKTXCT DATA SEQUENCE GCHKEMGKGP TKCGECHK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.154 176.094 0.099 0.000 1.182 3 V CA 0.000 62.344 62.300 0.074 0.000 1.235 3 V CB 0.000 31.844 31.823 0.035 0.000 1.184 4 V N 1.327 121.322 119.914 0.134 0.000 2.427 4 V HA 0.605 4.784 4.120 0.099 0.000 0.286 4 V C 0.015 176.164 176.094 0.091 0.000 1.034 4 V CA -0.525 61.851 62.300 0.126 0.000 0.893 4 V CB 1.502 33.429 31.823 0.173 0.000 0.982 4 V HN 0.785 nan 8.190 nan 0.000 0.452 5 V N 6.785 126.731 119.914 0.053 0.000 2.333 5 V HA 0.359 4.539 4.120 0.099 0.000 0.274 5 V C -0.019 176.085 176.094 0.017 0.000 1.028 5 V CA -0.369 61.953 62.300 0.038 0.000 0.851 5 V CB 1.193 33.034 31.823 0.031 0.000 1.000 5 V HN 0.626 nan 8.190 nan 0.000 0.456 6 L N 5.428 126.657 121.223 0.011 0.000 2.268 6 L HA 0.420 4.819 4.340 0.099 0.000 0.289 6 L C 0.616 177.493 176.870 0.011 0.000 1.064 6 L CA -0.163 54.666 54.840 -0.018 0.000 0.824 6 L CB 0.515 42.544 42.059 -0.050 0.000 1.202 6 L HN 0.612 nan 8.230 nan 0.000 0.433 7 E N 2.817 123.023 120.200 0.009 0.000 2.373 7 E HA 0.546 4.955 4.350 0.099 0.000 0.267 7 E C -0.324 176.307 176.600 0.051 0.000 1.032 7 E CA -0.286 56.132 56.400 0.030 0.000 0.889 7 E CB 1.397 31.106 29.700 0.015 0.000 0.984 7 E HN 0.666 nan 8.360 nan 0.000 0.425 8 A N 2.243 125.112 122.820 0.082 0.000 2.517 8 A HA 0.200 4.579 4.320 0.099 0.000 0.297 8 A C 0.425 178.044 177.584 0.059 0.000 1.050 8 A CA -0.859 51.237 52.037 0.099 0.000 0.694 8 A CB 1.121 20.269 19.000 0.246 0.000 1.277 8 A HN 0.731 nan 8.150 nan 0.000 0.400 9 K N 1.248 121.659 120.400 0.018 0.000 2.283 9 K HA -0.137 4.242 4.320 0.099 0.000 0.202 9 K C 0.669 177.263 176.600 -0.009 0.000 1.048 9 K CA 1.753 58.042 56.287 0.003 0.000 0.948 9 K CB -0.102 32.394 32.500 -0.006 0.000 0.742 9 K HN 0.612 nan 8.250 nan 0.000 0.458 10 N N 0.971 119.642 118.700 -0.048 0.000 2.383 10 N HA 0.078 4.877 4.740 0.099 0.000 0.192 10 N C 0.009 175.515 175.510 -0.006 0.000 1.141 10 N CA 0.663 53.664 53.050 -0.081 0.000 0.851 10 N CB 0.731 39.091 38.487 -0.212 0.000 0.976 10 N HN 0.351 nan 8.380 nan 0.000 0.465 11 G N 0.442 109.291 108.800 0.082 0.000 2.760 11 G HA2 -0.127 3.893 3.960 0.099 0.000 0.540 11 G HA3 -0.127 3.893 3.960 0.099 0.000 0.540 11 G C -1.413 173.622 174.900 0.226 0.000 1.476 11 G CA -1.020 44.167 45.100 0.145 0.000 0.949 11 G HN 0.151 nan 8.290 nan 0.000 0.633 12 N N -0.766 118.012 118.700 0.131 0.000 2.416 12 N HA 0.383 5.183 4.740 0.099 0.000 0.246 12 N C 0.321 175.875 175.510 0.072 0.000 1.260 12 N CA 0.011 53.122 53.050 0.103 0.000 0.897 12 N CB 1.518 40.041 38.487 0.061 0.000 1.110 12 N HN 0.503 nan 8.380 nan 0.000 0.439 13 V N 1.092 121.024 119.914 0.030 0.000 2.417 13 V HA 0.294 4.473 4.120 0.099 0.000 0.291 13 V C 0.166 176.280 176.094 0.033 0.000 1.024 13 V CA -0.668 61.623 62.300 -0.014 0.000 0.861 13 V CB 1.686 33.455 31.823 -0.090 0.000 0.985 13 V HN 0.566 nan 8.190 nan 0.000 0.436 14 T N 5.936 120.516 114.554 0.044 0.000 2.743 14 T HA 0.464 4.873 4.350 0.099 0.000 0.292 14 T C -0.702 174.049 174.700 0.085 0.000 0.972 14 T CA 0.011 62.146 62.100 0.058 0.000 0.967 14 T CB 0.291 69.178 68.868 0.032 0.000 0.926 14 T HN 0.446 nan 8.240 nan 0.000 0.459 15 F N 3.753 123.678 119.950 -0.042 0.000 2.427 15 F HA 0.492 5.079 4.527 0.100 0.000 0.346 15 F C -0.324 175.437 175.800 -0.065 0.000 1.120 15 F CA -1.190 56.759 58.000 -0.085 0.000 1.033 15 F CB 0.996 39.880 39.000 -0.192 0.000 1.126 15 F HN 0.327 nan 8.300 nan 0.000 0.462 16 D N 4.358 124.240 120.400 -0.862 0.000 2.440 16 D HA 0.185 4.884 4.640 0.099 0.000 0.239 16 D C 0.649 176.579 176.300 -0.618 0.000 1.084 16 D CA -0.168 53.543 54.000 -0.482 0.000 0.843 16 D CB 0.689 41.365 40.800 -0.205 0.000 1.097 16 D HN 0.702 nan 8.370 nan 0.000 0.531 17 H N 2.159 121.050 119.070 -0.297 0.000 2.422 17 H HA -0.065 4.552 4.556 0.101 0.000 0.298 17 H C 1.561 176.899 175.328 0.016 0.000 1.098 17 H CA 1.543 57.569 56.048 -0.037 0.000 1.315 17 H CB 0.524 30.365 29.762 0.131 0.000 1.382 17 H HN 0.353 nan 8.280 nan 0.000 0.523 18 K N 0.646 121.097 120.400 0.086 0.000 2.063 18 K HA -0.152 4.227 4.320 0.099 0.000 0.208 18 K C 1.753 178.353 176.600 -0.001 0.000 1.048 18 K CA 1.343 57.657 56.287 0.045 0.000 0.928 18 K CB -0.014 32.492 32.500 0.011 0.000 0.713 18 K HN 0.306 nan 8.250 nan 0.000 0.442 19 K N -0.034 120.329 120.400 -0.062 0.000 2.439 19 K HA -0.086 4.294 4.320 0.099 0.000 0.197 19 K C 0.761 177.154 176.600 -0.344 0.000 1.041 19 K CA 0.895 57.063 56.287 -0.197 0.000 0.970 19 K CB 0.031 32.368 32.500 -0.271 0.000 0.773 19 K HN 0.304 nan 8.250 nan 0.000 0.479 20 H N -0.923 118.130 119.070 -0.029 0.000 2.592 20 H HA 0.274 4.889 4.556 0.098 0.000 0.279 20 H C -0.184 175.214 175.328 0.117 0.000 1.089 20 H CA -0.329 55.761 56.048 0.069 0.000 1.150 20 H CB 0.717 30.557 29.762 0.129 0.000 1.575 20 H HN 0.079 nan 8.280 nan 0.000 0.547 21 A N 0.456 123.358 122.820 0.137 0.000 2.407 21 A HA 0.483 4.862 4.320 0.099 0.000 0.248 21 A C 1.325 178.954 177.584 0.076 0.000 1.082 21 A CA 0.318 52.424 52.037 0.116 0.000 0.785 21 A CB -0.359 18.689 19.000 0.081 0.000 1.020 21 A HN 0.635 nan 8.150 nan 0.000 0.489 22 G N 0.118 108.965 108.800 0.078 0.000 2.248 22 G HA2 0.107 4.127 3.960 0.099 0.000 0.263 22 G HA3 0.107 4.127 3.960 0.099 0.000 0.263 22 G C 0.056 174.992 174.900 0.060 0.000 1.082 22 G CA 0.380 45.513 45.100 0.055 0.000 0.863 22 G HN 2.222 nan 8.290 nan 0.000 0.495 23 V N -3.314 116.653 119.914 0.087 0.000 2.881 23 V HA 0.812 4.992 4.120 0.099 0.000 0.316 23 V C 0.766 176.907 176.094 0.079 0.000 1.070 23 V CA -1.419 60.935 62.300 0.091 0.000 0.976 23 V CB 1.855 33.761 31.823 0.138 0.000 1.038 23 V HN 0.487 nan 8.190 nan 0.000 0.446 24 K N 1.467 121.905 120.400 0.063 0.000 2.451 24 K HA 0.400 4.780 4.320 0.099 0.000 0.280 24 K C 1.196 177.831 176.600 0.057 0.000 1.020 24 K CA 1.165 57.482 56.287 0.050 0.000 1.008 24 K CB 0.077 32.599 32.500 0.036 0.000 0.917 24 K HN 1.763 nan 8.250 nan 0.000 0.478 25 G N 2.589 111.421 108.800 0.054 0.000 2.199 25 G HA2 -0.348 3.671 3.960 0.099 0.000 0.254 25 G HA3 -0.348 3.671 3.960 0.099 0.000 0.254 25 G C 0.400 175.349 174.900 0.082 0.000 0.982 25 G CA 0.698 45.834 45.100 0.060 0.000 0.632 25 G HN 0.906 nan 8.290 nan 0.000 0.529 26 E N -1.158 119.099 120.200 0.094 0.000 3.374 26 E HA -0.371 4.038 4.350 0.099 0.000 0.375 26 E C 2.103 178.799 176.600 0.159 0.000 1.535 26 E CA 2.920 59.392 56.400 0.120 0.000 1.664 26 E CB -1.533 28.225 29.700 0.096 0.000 1.707 26 E HN 1.024 nan 8.360 nan 0.000 0.469 27 C N 0.446 119.847 119.300 0.169 0.000 2.413 27 C HA -0.113 4.406 4.460 0.099 0.000 0.277 27 C C 2.154 177.293 174.990 0.248 0.000 1.265 27 C CA 1.329 60.495 59.018 0.246 0.000 1.752 27 C CB -0.990 26.858 27.740 0.181 0.000 1.998 27 C HN 0.389 nan 8.230 nan 0.000 0.489 28 K N 1.305 121.802 120.400 0.162 0.000 2.555 28 K HA 0.089 4.468 4.320 0.099 0.000 0.193 28 K C 2.061 178.721 176.600 0.100 0.000 1.032 28 K CA 0.728 57.095 56.287 0.132 0.000 1.004 28 K CB -0.165 32.390 32.500 0.092 0.000 0.804 28 K HN 0.524 nan 8.250 nan 0.000 0.496 29 A N 0.423 123.304 122.820 0.102 0.000 1.972 29 A HA -0.174 4.206 4.320 0.099 0.000 0.219 29 A C 2.013 179.630 177.584 0.054 0.000 1.169 29 A CA 1.399 53.477 52.037 0.069 0.000 0.635 29 A CB -0.331 18.725 19.000 0.094 0.000 0.810 29 A HN 0.418 nan 8.150 nan 0.000 0.446 30 C N -3.371 115.969 119.300 0.066 0.000 3.294 30 C HA 0.374 4.894 4.460 0.099 0.000 0.441 30 C C 1.446 176.402 174.990 -0.057 0.000 1.364 30 C CA -0.452 58.593 59.018 0.046 0.000 2.059 30 C CB -0.637 27.019 27.740 -0.140 0.000 2.925 30 C HN 0.606 nan 8.230 nan 0.000 0.633 31 H N 0.963 120.115 119.070 0.138 0.000 3.615 31 H HA 0.261 4.880 4.556 0.104 0.000 0.194 31 H C 0.825 176.203 175.328 0.082 0.000 1.592 31 H CA 1.208 57.311 56.048 0.092 0.000 1.593 31 H CB -0.982 28.819 29.762 0.065 0.000 0.736 31 H HN 0.266 nan 8.280 nan 0.000 0.787 32 T N -0.009 114.606 114.554 0.102 0.000 2.726 32 T HA -0.169 4.240 4.350 0.099 0.000 0.356 32 T C 1.248 175.980 174.700 0.053 0.000 1.048 32 T CA 0.795 62.930 62.100 0.059 0.000 1.132 32 T CB 0.145 69.028 68.868 0.024 0.000 1.071 32 T HN 0.725 nan 8.240 nan 0.000 0.519 33 E N 1.033 121.252 120.200 0.033 0.000 2.267 33 E HA -0.104 4.305 4.350 0.099 0.000 0.197 33 E C 2.235 178.823 176.600 -0.020 0.000 0.998 33 E CA 1.011 57.425 56.400 0.023 0.000 0.830 33 E CB -0.550 29.161 29.700 0.019 0.000 0.751 33 E HN 0.782 nan 8.360 nan 0.000 0.491 34 A N 1.636 124.429 122.820 -0.045 0.000 2.016 34 A HA 0.291 4.670 4.320 0.099 0.000 0.217 34 A C 1.455 178.933 177.584 -0.177 0.000 1.162 34 A CA 0.958 52.946 52.037 -0.083 0.000 0.662 34 A CB -0.769 18.193 19.000 -0.063 0.000 0.812 34 A HN 0.506 nan 8.150 nan 0.000 0.450 35 G N -2.389 106.254 108.800 -0.263 0.000 2.750 35 G HA2 0.408 4.427 3.960 0.099 0.000 0.228 35 G HA3 0.408 4.427 3.960 0.099 0.000 0.228 35 G C 0.531 175.206 174.900 -0.376 0.000 1.367 35 G CA -0.082 44.618 45.100 -0.666 0.000 0.871 35 G HN 2.368 nan 8.290 nan 0.000 0.560 36 G N -1.614 106.961 108.800 -0.374 0.000 2.356 36 G HA2 0.552 4.571 3.960 0.099 0.000 0.288 36 G HA3 0.552 4.571 3.960 0.099 0.000 0.288 36 G C -0.678 174.235 174.900 0.022 0.000 1.302 36 G CA 0.096 45.134 45.100 -0.102 0.000 0.887 36 G HN 0.931 nan 8.290 nan 0.000 0.521 37 K N -0.365 120.038 120.400 0.005 0.000 2.336 37 K HA 0.382 4.761 4.320 0.099 0.000 0.262 37 K C 0.065 176.651 176.600 -0.022 0.000 0.992 37 K CA 0.052 56.331 56.287 -0.013 0.000 0.927 37 K CB 0.686 33.163 32.500 -0.038 0.000 0.956 37 K HN 0.412 nan 8.250 nan 0.000 0.495 38 I N 2.060 122.552 120.570 -0.130 0.000 2.405 38 I HA 0.087 4.316 4.170 0.099 0.000 0.280 38 I C 1.163 177.144 176.117 -0.227 0.000 1.027 38 I CA -0.345 60.823 61.300 -0.221 0.000 1.161 38 I CB 1.517 39.202 38.000 -0.525 0.000 1.300 38 I HN 0.631 nan 8.210 nan 0.000 0.463 39 A N 4.603 127.355 122.820 -0.114 0.000 1.978 39 A HA -0.113 4.266 4.320 0.099 0.000 0.220 39 A C 2.113 179.643 177.584 -0.090 0.000 1.170 39 A CA 1.948 53.936 52.037 -0.082 0.000 0.636 39 A CB -0.587 18.395 19.000 -0.030 0.000 0.810 39 A HN 0.807 nan 8.150 nan 0.000 0.448 40 G N -1.596 107.154 108.800 -0.084 0.000 2.848 40 G HA2 0.239 4.258 3.960 0.099 0.000 0.208 40 G HA3 0.239 4.258 3.960 0.099 0.000 0.208 40 G C 0.567 175.396 174.900 -0.118 0.000 1.152 40 G CA 0.350 45.450 45.100 0.000 0.000 0.789 40 G HN 0.401 nan 8.290 nan 0.000 0.531 41 M N 1.581 120.950 119.600 -0.386 0.000 2.252 41 M HA 0.480 5.020 4.480 0.099 0.000 0.348 41 M C 0.552 176.744 176.300 -0.181 0.000 1.334 41 M CA 0.076 55.092 55.300 -0.473 0.000 1.071 41 M CB 0.223 32.513 32.600 -0.518 0.000 1.763 41 M HN 0.217 nan 8.290 nan 0.000 0.452 42 G N 4.082 112.824 108.800 -0.096 0.000 2.317 42 G HA2 0.095 4.115 3.960 0.099 0.000 0.293 42 G HA3 0.095 4.115 3.960 0.099 0.000 0.293 42 G C -0.377 174.489 174.900 -0.057 0.000 1.287 42 G CA -0.151 44.916 45.100 -0.054 0.000 0.850 42 G HN 0.819 nan 8.290 nan 0.000 0.515 43 K N -0.278 120.049 120.400 -0.121 0.000 2.032 43 K HA -0.127 4.252 4.320 0.099 0.000 0.209 43 K C 1.808 178.232 176.600 -0.294 0.000 1.048 43 K CA 2.620 58.709 56.287 -0.331 0.000 0.927 43 K CB -0.356 32.015 32.500 -0.216 0.000 0.712 43 K HN 0.421 nan 8.250 nan 0.000 0.441 44 D N -0.557 119.798 120.400 -0.075 0.000 2.117 44 D HA -0.167 4.532 4.640 0.099 0.000 0.197 44 D C 1.397 177.718 176.300 0.036 0.000 0.987 44 D CA 1.381 55.378 54.000 -0.004 0.000 0.829 44 D CB -0.143 40.670 40.800 0.022 0.000 0.961 44 D HN 0.399 nan 8.370 nan 0.000 0.460 45 W N 1.360 122.593 121.300 -0.111 0.000 2.354 45 W HA -0.143 4.578 4.660 0.102 0.000 0.315 45 W C 2.391 178.845 176.519 -0.107 0.000 1.206 45 W CA 1.982 59.266 57.345 -0.103 0.000 1.290 45 W CB -0.193 29.198 29.460 -0.116 0.000 1.152 45 W HN -0.043 nan 8.180 nan 0.000 0.489 46 A N -0.923 122.075 122.820 0.298 0.000 1.898 46 A HA -0.222 4.158 4.320 0.099 0.000 0.216 46 A C 1.565 179.253 177.584 0.172 0.000 1.181 46 A CA 1.874 54.054 52.037 0.240 0.000 0.620 46 A CB -1.372 17.692 19.000 0.107 0.000 0.819 46 A HN 0.601 nan 8.150 nan 0.000 0.442 47 H N -1.335 117.773 119.070 0.062 0.000 2.546 47 H HA 0.012 4.563 4.556 -0.007 0.000 0.277 47 H C 2.043 177.349 175.328 -0.036 0.000 1.004 47 H CA 1.003 57.065 56.048 0.024 0.000 1.231 47 H CB 0.264 30.052 29.762 0.043 0.000 1.382 47 H HN 0.548 nan 8.280 nan 0.000 0.580 48 K N 0.846 121.256 120.400 0.017 0.000 2.056 48 K HA 0.013 4.392 4.320 0.099 0.000 0.205 48 K C 0.700 177.184 176.600 -0.192 0.000 1.035 48 K CA 0.780 57.005 56.287 -0.103 0.000 0.955 48 K CB 0.323 32.715 32.500 -0.180 0.000 0.769 48 K HN -0.006 nan 8.250 nan 0.000 0.447 52 T N 1.506 115.969 114.554 -0.151 0.000 2.788 52 T HA -0.000 4.409 4.350 0.099 0.000 0.268 52 T C 1.851 176.509 174.700 -0.070 0.000 1.044 52 T CA 2.135 64.193 62.100 -0.069 0.000 1.139 52 T CB -0.636 68.243 68.868 0.018 0.000 0.867 52 T HN 0.735 nan 8.240 nan 0.000 0.454 53 G N 0.223 108.968 108.800 -0.093 0.000 2.446 53 G HA2 -0.282 3.737 3.960 0.099 0.000 0.217 53 G HA3 -0.282 3.737 3.960 0.099 0.000 0.217 53 G C 2.009 176.878 174.900 -0.052 0.000 1.168 53 G CA 1.067 46.124 45.100 -0.071 0.000 0.771 53 G HN 0.592 nan 8.290 nan 0.000 0.551 54 C N 0.198 119.445 119.300 -0.090 0.000 2.446 54 C HA 0.044 4.563 4.460 0.099 0.000 0.277 54 C C 2.583 177.624 174.990 0.087 0.000 1.275 54 C CA 1.299 60.307 59.018 -0.017 0.000 1.727 54 C CB -1.341 26.395 27.740 -0.007 0.000 2.010 54 C HN 0.643 nan 8.230 nan 0.000 0.486 55 H N 0.234 119.333 119.070 0.047 0.000 2.352 55 H HA -0.129 4.491 4.556 0.106 0.000 0.299 55 H C 2.298 177.639 175.328 0.021 0.000 1.097 55 H CA 1.661 57.733 56.048 0.041 0.000 1.311 55 H CB 0.033 29.826 29.762 0.051 0.000 1.377 55 H HN 0.536 nan 8.280 nan 0.000 0.504 56 K N 0.449 120.928 120.400 0.133 0.000 2.097 56 K HA -0.158 4.221 4.320 0.099 0.000 0.205 56 K C 2.154 178.783 176.600 0.047 0.000 1.050 56 K CA 1.201 57.529 56.287 0.069 0.000 0.938 56 K CB 0.071 32.595 32.500 0.040 0.000 0.718 56 K HN 0.162 nan 8.250 nan 0.000 0.442 57 E N 0.926 121.150 120.200 0.041 0.000 2.110 57 E HA -0.097 4.312 4.350 0.099 0.000 0.193 57 E C 1.672 178.292 176.600 0.034 0.000 0.988 57 E CA 1.347 57.763 56.400 0.027 0.000 0.804 57 E CB 0.118 29.828 29.700 0.018 0.000 0.745 57 E HN 0.200 nan 8.360 nan 0.000 0.458 58 M N -1.601 118.030 119.600 0.052 0.000 2.509 58 M HA 0.196 4.735 4.480 0.099 0.000 0.250 58 M C 1.202 177.521 176.300 0.031 0.000 1.132 58 M CA 0.686 56.012 55.300 0.044 0.000 1.080 58 M CB 0.589 33.225 32.600 0.060 0.000 1.408 58 M HN 0.287 nan 8.290 nan 0.000 0.484 59 G N 2.274 111.095 108.800 0.035 0.000 2.198 59 G HA2 -0.229 3.790 3.960 0.099 0.000 0.260 59 G HA3 -0.229 3.790 3.960 0.099 0.000 0.260 59 G C -0.204 174.697 174.900 0.002 0.000 1.025 59 G CA 0.296 45.408 45.100 0.019 0.000 0.769 59 G HN 0.384 nan 8.290 nan 0.000 0.507 60 K N -0.429 119.973 120.400 0.002 0.000 2.464 60 K HA 0.697 5.077 4.320 0.099 0.000 0.253 60 K C 0.373 176.888 176.600 -0.140 0.000 0.933 60 K CA 0.090 56.345 56.287 -0.053 0.000 0.801 60 K CB 2.069 34.540 32.500 -0.047 0.000 1.271 60 K HN 1.622 nan 8.250 nan 0.000 0.430 61 G N 2.697 111.345 108.800 -0.254 0.000 2.663 61 G HA2 -0.131 3.888 3.960 0.099 0.000 0.686 61 G HA3 -0.131 3.888 3.960 0.099 0.000 0.686 61 G C -2.967 171.681 174.900 -0.420 0.000 1.288 61 G CA -1.162 43.594 45.100 -0.573 0.000 0.836 61 G HN 0.361 nan 8.290 nan 0.000 0.584 62 P HA 0.257 nan 4.420 nan 0.000 0.271 62 P C 0.738 178.113 177.300 0.126 0.000 1.220 62 P CA 0.801 63.868 63.100 -0.054 0.000 0.768 62 P CB 1.077 32.779 31.700 0.004 0.000 0.848 63 T N -1.055 113.548 114.554 0.082 0.000 3.004 63 T HA 0.175 4.584 4.350 0.099 0.000 0.266 63 T C 0.518 175.250 174.700 0.053 0.000 0.986 63 T CA -0.173 61.984 62.100 0.095 0.000 0.902 63 T CB 0.203 69.114 68.868 0.071 0.000 1.118 63 T HN 0.128 nan 8.240 nan 0.000 0.522 64 K N 0.884 121.311 120.400 0.044 0.000 2.156 64 K HA 0.501 4.881 4.320 0.099 0.000 0.250 64 K C 1.042 177.677 176.600 0.057 0.000 0.955 64 K CA -0.648 55.660 56.287 0.035 0.000 0.855 64 K CB 1.110 33.626 32.500 0.026 0.000 1.101 64 K HN 0.069 nan 8.250 nan 0.000 0.434 65 C N 0.753 120.091 119.300 0.064 0.000 2.376 65 C HA -0.142 4.377 4.460 0.099 0.000 0.275 65 C C 2.414 177.508 174.990 0.173 0.000 1.200 65 C CA 1.475 60.577 59.018 0.140 0.000 1.756 65 C CB -1.194 26.607 27.740 0.102 0.000 2.050 65 C HN 0.991 nan 8.230 nan 0.000 0.460 66 G N -0.144 108.720 108.800 0.107 0.000 2.598 66 G HA2 -0.077 3.942 3.960 0.099 0.000 0.215 66 G HA3 -0.077 3.942 3.960 0.099 0.000 0.215 66 G C 1.463 176.405 174.900 0.069 0.000 1.131 66 G CA 0.282 45.440 45.100 0.096 0.000 0.785 66 G HN 0.722 nan 8.290 nan 0.000 0.539 67 E N -0.629 119.603 120.200 0.054 0.000 2.204 67 E HA -0.060 4.349 4.350 0.099 0.000 0.194 67 E C 2.165 178.780 176.600 0.026 0.000 0.989 67 E CA 0.720 57.139 56.400 0.032 0.000 0.824 67 E CB -0.023 29.690 29.700 0.022 0.000 0.756 67 E HN 0.467 nan 8.360 nan 0.000 0.477 68 C N -0.215 119.095 119.300 0.017 0.000 2.543 68 C HA 0.081 4.600 4.460 0.099 0.000 0.289 68 C C 1.026 175.954 174.990 -0.104 0.000 1.368 68 C CA -0.326 58.656 59.018 -0.060 0.000 1.778 68 C CB -0.397 27.256 27.740 -0.144 0.000 2.155 68 C HN 0.361 nan 8.230 nan 0.000 0.529 69 H N 2.233 121.346 119.070 0.071 0.000 2.864 69 H HA 0.365 4.973 4.556 0.087 0.000 0.281 69 H C -0.148 175.207 175.328 0.044 0.000 1.093 69 H CA 0.823 56.907 56.048 0.060 0.000 1.453 69 H CB 0.359 30.159 29.762 0.062 0.000 1.462 69 H HN 0.530 nan 8.280 nan 0.000 0.480 70 K N 0.000 120.481 120.400 0.134 0.000 0.000 70 K HA 0.000 4.379 4.320 0.099 0.000 0.000 70 K CA 0.000 56.338 56.287 0.084 0.000 0.000 70 K CB 0.000 32.532 32.500 0.054 0.000 0.000 70 K HN 0.000 nan 8.250 nan 0.000 0.000