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 3bxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTMTFTAKN GNVTFDHKKH QTIVPDCAVC HGKTPGKIEG FGKEMAHGKS DATA SEQUENCE CKGCHEEMKK GPTKCGECHK K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.579 177.584 -0.008 0.000 0.000 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 1 A CB 0.000 19.003 19.000 0.005 0.000 0.000 2 D N -2.828 117.565 120.400 -0.012 0.000 2.946 2 D HA -0.027 4.577 4.640 -0.061 0.000 0.680 2 D C 0.122 176.401 176.300 -0.035 0.000 0.332 2 D CA 1.830 55.817 54.000 -0.022 0.000 1.142 2 D CB -0.889 39.899 40.800 -0.021 0.000 1.287 2 D HN 1.675 nan 8.370 nan 0.000 0.305 3 T N -0.401 114.128 114.554 -0.041 0.000 2.883 3 T HA 0.731 5.045 4.350 -0.061 0.000 0.301 3 T C -0.117 174.534 174.700 -0.081 0.000 1.158 3 T CA -0.812 61.248 62.100 -0.066 0.000 1.007 3 T CB 2.195 71.024 68.868 -0.065 0.000 1.186 3 T HN 0.096 nan 8.240 nan 0.000 0.499 4 M N 1.481 121.006 119.600 -0.126 0.000 2.423 4 M HA 0.504 4.948 4.480 -0.061 0.000 0.335 4 M C -0.470 175.605 176.300 -0.376 0.000 1.177 4 M CA -0.535 54.635 55.300 -0.217 0.000 1.038 4 M CB 2.082 34.547 32.600 -0.224 0.000 1.641 4 M HN 0.682 nan 8.290 nan 0.000 0.455 5 T N 2.744 117.102 114.554 -0.326 0.000 2.786 5 T HA 0.568 4.881 4.350 -0.061 0.000 0.283 5 T C -1.129 173.469 174.700 -0.171 0.000 0.992 5 T CA -0.408 61.538 62.100 -0.258 0.000 0.954 5 T CB 0.393 69.214 68.868 -0.078 0.000 0.934 5 T HN 0.223 nan 8.240 nan 0.000 0.440 6 F N 3.213 123.212 119.950 0.082 0.000 2.332 6 F HA 0.328 4.818 4.527 -0.061 0.000 0.368 6 F C 1.384 177.223 175.800 0.065 0.000 1.110 6 F CA -1.581 56.468 58.000 0.082 0.000 1.087 6 F CB 0.233 39.295 39.000 0.103 0.000 1.235 6 F HN 0.439 nan 8.300 nan 0.000 0.470 7 T N 0.512 115.197 114.554 0.218 0.000 2.901 7 T HA 0.716 5.029 4.350 -0.061 0.000 0.301 7 T C -0.136 174.646 174.700 0.138 0.000 1.012 7 T CA -0.469 61.717 62.100 0.142 0.000 1.135 7 T CB 1.278 70.204 68.868 0.097 0.000 0.936 7 T HN 0.829 nan 8.240 nan 0.000 0.539 8 A N 2.765 125.667 122.820 0.135 0.000 2.547 8 A HA 0.570 4.854 4.320 -0.061 0.000 0.297 8 A C 0.870 178.509 177.584 0.091 0.000 1.056 8 A CA -0.816 51.300 52.037 0.131 0.000 0.688 8 A CB 1.379 20.533 19.000 0.256 0.000 1.282 8 A HN 0.931 nan 8.150 nan 0.000 0.400 9 K N 1.226 121.652 120.400 0.043 0.000 2.147 9 K HA -0.160 4.124 4.320 -0.061 0.000 0.205 9 K C 0.682 177.290 176.600 0.014 0.000 1.049 9 K CA 1.849 58.149 56.287 0.022 0.000 0.936 9 K CB -0.165 32.335 32.500 0.001 0.000 0.722 9 K HN 0.631 nan 8.250 nan 0.000 0.446 10 N N 1.015 119.709 118.700 -0.011 0.000 2.314 10 N HA 0.091 4.794 4.740 -0.061 0.000 0.200 10 N C -0.075 175.458 175.510 0.039 0.000 1.135 10 N CA 0.641 53.666 53.050 -0.042 0.000 0.835 10 N CB 0.677 39.059 38.487 -0.174 0.000 0.989 10 N HN 0.389 nan 8.380 nan 0.000 0.478 11 G N 0.386 109.258 108.800 0.120 0.000 3.239 11 G HA2 -0.142 3.781 3.960 -0.061 0.000 0.666 11 G HA3 -0.142 3.781 3.960 -0.061 0.000 0.666 11 G C -1.388 173.660 174.900 0.246 0.000 1.313 11 G CA -1.065 44.137 45.100 0.170 0.000 1.001 11 G HN 0.350 nan 8.290 nan 0.000 0.573 12 N N -0.662 118.129 118.700 0.152 0.000 2.416 12 N HA 0.353 5.057 4.740 -0.061 0.000 0.246 12 N C 0.222 175.790 175.510 0.098 0.000 1.260 12 N CA -0.140 52.989 53.050 0.132 0.000 0.897 12 N CB 1.302 39.838 38.487 0.081 0.000 1.110 12 N HN 0.362 nan 8.380 nan 0.000 0.439 13 V N 1.610 121.576 119.914 0.086 0.000 2.370 13 V HA 0.218 4.301 4.120 -0.061 0.000 0.283 13 V C 0.090 176.178 176.094 -0.010 0.000 1.023 13 V CA -0.591 61.736 62.300 0.044 0.000 0.857 13 V CB 1.414 33.290 31.823 0.089 0.000 0.985 13 V HN 0.638 nan 8.190 nan 0.000 0.443 14 T N 6.069 120.623 114.554 0.001 0.000 2.799 14 T HA 0.544 4.858 4.350 -0.061 0.000 0.286 14 T C -0.789 173.951 174.700 0.067 0.000 0.973 14 T CA -0.032 62.050 62.100 -0.031 0.000 1.035 14 T CB 0.599 69.464 68.868 -0.005 0.000 0.932 14 T HN 0.462 nan 8.240 nan 0.000 0.469 15 F N 3.315 123.141 119.950 -0.207 0.000 2.539 15 F HA 0.358 4.854 4.527 -0.052 0.000 0.328 15 F C -0.655 175.136 175.800 -0.015 0.000 1.148 15 F CA -1.630 56.314 58.000 -0.094 0.000 0.940 15 F CB 1.333 40.218 39.000 -0.192 0.000 1.194 15 F HN 0.361 nan 8.300 nan 0.000 0.438 16 D N 5.215 125.438 120.400 -0.295 0.000 2.453 16 D HA 0.036 4.640 4.640 -0.061 0.000 0.223 16 D C 1.249 177.219 176.300 -0.550 0.000 1.183 16 D CA 0.478 54.304 54.000 -0.290 0.000 0.933 16 D CB -0.003 40.737 40.800 -0.101 0.000 1.038 16 D HN 0.826 nan 8.370 nan 0.000 0.513 17 H N 3.531 122.142 119.070 -0.766 0.000 2.353 17 H HA -0.140 4.380 4.556 -0.061 0.000 0.300 17 H C 1.727 176.924 175.328 -0.218 0.000 1.090 17 H CA 1.497 57.170 56.048 -0.625 0.000 1.327 17 H CB 0.611 30.241 29.762 -0.221 0.000 1.383 17 H HN 0.326 nan 8.280 nan 0.000 0.508 18 K N 1.114 121.422 120.400 -0.152 0.000 2.057 18 K HA -0.160 4.123 4.320 -0.061 0.000 0.207 18 K C 2.427 178.946 176.600 -0.136 0.000 1.049 18 K CA 1.578 57.776 56.287 -0.148 0.000 0.931 18 K CB -0.044 32.413 32.500 -0.072 0.000 0.714 18 K HN 0.132 nan 8.250 nan 0.000 0.440 19 K N -0.444 119.881 120.400 -0.125 0.000 2.057 19 K HA -0.202 4.081 4.320 -0.061 0.000 0.207 19 K C 1.833 178.346 176.600 -0.145 0.000 1.049 19 K CA 1.905 58.114 56.287 -0.131 0.000 0.931 19 K CB -0.129 32.283 32.500 -0.146 0.000 0.714 19 K HN 0.333 nan 8.250 nan 0.000 0.440 20 H N 0.253 119.220 119.070 -0.171 0.000 2.423 20 H HA -0.034 4.507 4.556 -0.024 0.000 0.297 20 H C 2.072 177.355 175.328 -0.076 0.000 1.075 20 H CA 1.609 57.614 56.048 -0.073 0.000 1.342 20 H CB 0.141 29.908 29.762 0.008 0.000 1.395 20 H HN 0.323 nan 8.280 nan 0.000 0.530 21 Q N -0.569 119.193 119.800 -0.063 0.000 2.170 21 Q HA -0.127 4.177 4.340 -0.061 0.000 0.203 21 Q C 1.861 177.831 176.000 -0.050 0.000 0.976 21 Q CA 1.823 57.570 55.803 -0.094 0.000 0.858 21 Q CB 0.114 28.734 28.738 -0.196 0.000 0.907 21 Q HN 0.450 nan 8.270 nan 0.000 0.433 22 T N 1.121 115.639 114.554 -0.060 0.000 2.851 22 T HA -0.054 4.259 4.350 -0.061 0.000 0.262 22 T C 1.922 176.600 174.700 -0.036 0.000 1.043 22 T CA 1.247 63.317 62.100 -0.049 0.000 1.140 22 T CB -0.065 68.767 68.868 -0.060 0.000 0.872 22 T HN 0.459 nan 8.240 nan 0.000 0.446 23 I N -0.934 119.611 120.570 -0.043 0.000 3.035 23 I HA 0.258 4.391 4.170 -0.061 0.000 0.271 23 I C 0.320 176.438 176.117 0.003 0.000 1.190 23 I CA 0.057 61.337 61.300 -0.034 0.000 1.472 23 I CB -0.070 37.886 38.000 -0.074 0.000 1.116 23 I HN -0.136 nan 8.210 nan 0.000 0.443 24 V N 4.243 124.176 119.914 0.033 0.000 2.498 24 V HA 0.214 4.297 4.120 -0.061 0.000 0.279 24 V C -0.921 175.203 176.094 0.049 0.000 1.048 24 V CA -0.974 61.367 62.300 0.069 0.000 0.967 24 V CB 0.830 32.732 31.823 0.133 0.000 0.988 24 V HN 0.164 nan 8.190 nan 0.000 0.473 25 P HA -0.067 nan 4.420 nan 0.000 0.218 25 P C 0.099 177.418 177.300 0.031 0.000 1.148 25 P CA 1.270 64.388 63.100 0.031 0.000 0.822 25 P CB 0.390 32.109 31.700 0.031 0.000 0.784 26 D N -2.879 117.548 120.400 0.044 0.000 2.803 26 D HA 0.080 4.683 4.640 -0.061 0.000 0.218 26 D C 0.631 176.973 176.300 0.069 0.000 1.245 26 D CA -0.592 53.435 54.000 0.044 0.000 0.821 26 D CB 0.928 41.752 40.800 0.039 0.000 1.626 26 D HN -0.204 nan 8.370 nan 0.000 0.487 27 C N 2.275 121.620 119.300 0.074 0.000 2.411 27 C HA -0.017 4.406 4.460 -0.061 0.000 0.279 27 C C 2.637 177.734 174.990 0.177 0.000 1.288 27 C CA 1.128 60.229 59.018 0.138 0.000 1.764 27 C CB -1.425 26.364 27.740 0.081 0.000 1.974 27 C HN 0.689 nan 8.230 nan 0.000 0.498 28 A N 0.609 123.495 122.820 0.111 0.000 2.076 28 A HA -0.067 4.217 4.320 -0.061 0.000 0.220 28 A C 2.251 179.881 177.584 0.077 0.000 1.160 28 A CA 1.804 53.899 52.037 0.096 0.000 0.653 28 A CB -0.616 18.421 19.000 0.061 0.000 0.801 28 A HN 0.413 nan 8.150 nan 0.000 0.455 29 V N -1.214 118.743 119.914 0.072 0.000 2.324 29 V HA -0.354 3.730 4.120 -0.061 0.000 0.250 29 V C 2.313 178.422 176.094 0.026 0.000 1.060 29 V CA 2.304 64.636 62.300 0.052 0.000 1.042 29 V CB -0.826 31.035 31.823 0.064 0.000 0.650 29 V HN 0.741 nan 8.190 nan 0.000 0.450 30 C N -2.249 117.061 119.300 0.016 0.000 2.935 30 C HA 0.211 4.634 4.460 -0.061 0.000 0.308 30 C C 2.048 176.904 174.990 -0.222 0.000 1.263 30 C CA -0.234 58.715 59.018 -0.115 0.000 1.738 30 C CB -0.717 26.923 27.740 -0.167 0.000 2.237 30 C HN 0.616 nan 8.230 nan 0.000 0.600 31 H N 0.108 119.190 119.070 0.020 0.000 2.827 31 H HA 0.270 4.788 4.556 -0.063 0.000 0.269 31 H C 1.637 176.972 175.328 0.012 0.000 1.031 31 H CA 1.064 57.120 56.048 0.014 0.000 1.202 31 H CB 0.512 30.291 29.762 0.029 0.000 1.511 31 H HN 0.522 nan 8.280 nan 0.000 0.517 32 G N 1.999 110.863 108.800 0.107 0.000 2.552 32 G HA2 -0.421 3.502 3.960 -0.061 0.000 0.265 32 G HA3 -0.421 3.502 3.960 -0.061 0.000 0.265 32 G C 1.034 175.978 174.900 0.074 0.000 1.234 32 G CA 0.546 45.688 45.100 0.071 0.000 0.944 32 G HN 0.353 nan 8.290 nan 0.000 0.568 33 K N -0.576 119.855 120.400 0.051 0.000 2.063 33 K HA 0.038 4.321 4.320 -0.061 0.000 0.208 33 K C 0.860 177.480 176.600 0.033 0.000 1.048 33 K CA 2.068 58.377 56.287 0.037 0.000 0.928 33 K CB -0.231 32.285 32.500 0.026 0.000 0.713 33 K HN 0.596 nan 8.250 nan 0.000 0.442 34 T N 1.721 116.297 114.554 0.037 0.000 2.912 34 T HA 0.348 4.661 4.350 -0.061 0.000 0.299 34 T C -2.824 171.869 174.700 -0.011 0.000 1.052 34 T CA -1.510 60.595 62.100 0.008 0.000 0.996 34 T CB 2.012 70.881 68.868 0.002 0.000 1.070 34 T HN -0.046 nan 8.240 nan 0.000 0.465 35 P HA 0.562 nan 4.420 nan 0.000 0.271 35 P C -0.021 177.150 177.300 -0.215 0.000 1.216 35 P CA 0.160 63.028 63.100 -0.387 0.000 0.771 35 P CB 0.763 32.209 31.700 -0.424 0.000 0.864 36 G N 0.940 109.648 108.800 -0.153 0.000 2.321 36 G HA2 0.256 4.179 3.960 -0.061 0.000 0.296 36 G HA3 0.256 4.179 3.960 -0.061 0.000 0.296 36 G C -1.503 173.472 174.900 0.125 0.000 1.287 36 G CA -0.867 44.235 45.100 0.004 0.000 0.846 36 G HN 0.531 nan 8.290 nan 0.000 0.508 37 K N 0.033 120.479 120.400 0.076 0.000 2.448 37 K HA 0.308 4.592 4.320 -0.061 0.000 0.278 37 K C -0.002 176.640 176.600 0.069 0.000 1.009 37 K CA -0.145 56.182 56.287 0.067 0.000 0.995 37 K CB 0.178 32.700 32.500 0.036 0.000 0.917 37 K HN 0.287 nan 8.250 nan 0.000 0.481 38 I N 4.899 125.480 120.570 0.018 0.000 2.278 38 I HA 0.005 4.138 4.170 -0.061 0.000 0.296 38 I C 0.663 176.793 176.117 0.022 0.000 1.121 38 I CA -0.328 60.961 61.300 -0.019 0.000 1.267 38 I CB 0.637 38.534 38.000 -0.172 0.000 1.447 38 I HN 0.647 nan 8.210 nan 0.000 0.509 39 E N 5.881 126.095 120.200 0.025 0.000 2.558 39 E HA -0.059 4.255 4.350 -0.061 0.000 0.255 39 E C 1.145 177.756 176.600 0.019 0.000 0.968 39 E CA 1.179 57.592 56.400 0.021 0.000 0.939 39 E CB 0.648 30.357 29.700 0.014 0.000 0.921 39 E HN 0.914 nan 8.360 nan 0.000 0.477 40 G N 4.593 113.399 108.800 0.010 0.000 2.176 40 G HA2 -0.335 3.588 3.960 -0.061 0.000 0.253 40 G HA3 -0.335 3.588 3.960 -0.061 0.000 0.253 40 G C 0.187 175.060 174.900 -0.045 0.000 0.979 40 G CA 0.123 45.209 45.100 -0.023 0.000 0.641 40 G HN 0.571 nan 8.290 nan 0.000 0.530 41 F N 2.033 121.893 119.950 -0.150 0.000 2.607 41 F HA 0.450 4.939 4.527 -0.062 0.000 0.374 41 F C 1.027 176.686 175.800 -0.234 0.000 1.104 41 F CA 1.951 59.816 58.000 -0.224 0.000 1.296 41 F CB 0.615 39.444 39.000 -0.286 0.000 1.085 41 F HN 0.817 nan 8.300 nan 0.000 0.584 42 G N 5.169 113.244 108.800 -1.207 0.000 2.360 42 G HA2 0.026 3.950 3.960 -0.061 0.000 0.276 42 G HA3 0.026 3.950 3.960 -0.061 0.000 0.276 42 G C -0.070 174.341 174.900 -0.815 0.000 1.256 42 G CA -0.228 44.372 45.100 -0.833 0.000 0.890 42 G HN 0.744 nan 8.290 nan 0.000 0.486 43 K N 0.143 120.215 120.400 -0.545 0.000 2.001 43 K HA -0.154 4.129 4.320 -0.061 0.000 0.214 43 K C 2.217 178.460 176.600 -0.596 0.000 1.050 43 K CA 2.584 58.509 56.287 -0.604 0.000 0.934 43 K CB -0.257 32.012 32.500 -0.384 0.000 0.718 43 K HN 0.455 nan 8.250 nan 0.000 0.443 44 E N 0.407 120.390 120.200 -0.362 0.000 2.051 44 E HA -0.174 4.139 4.350 -0.061 0.000 0.192 44 E C 2.083 178.552 176.600 -0.219 0.000 0.991 44 E CA 1.915 58.182 56.400 -0.222 0.000 0.799 44 E CB -0.110 29.501 29.700 -0.148 0.000 0.748 44 E HN 0.361 nan 8.360 nan 0.000 0.449 45 M N 0.048 119.473 119.600 -0.292 0.000 2.132 45 M HA -0.084 4.359 4.480 -0.061 0.000 0.263 45 M C 2.412 178.573 176.300 -0.231 0.000 1.065 45 M CA 1.456 56.622 55.300 -0.224 0.000 1.122 45 M CB -0.264 32.217 32.600 -0.199 0.000 1.365 45 M HN 0.188 nan 8.290 nan 0.000 0.411 46 A N -0.357 122.203 122.820 -0.433 0.000 1.902 46 A HA -0.192 4.091 4.320 -0.061 0.000 0.217 46 A C 1.649 179.181 177.584 -0.087 0.000 1.181 46 A CA 1.593 53.444 52.037 -0.310 0.000 0.623 46 A CB -1.268 17.433 19.000 -0.498 0.000 0.818 46 A HN 0.608 nan 8.150 nan 0.000 0.443 47 H N -1.190 117.802 119.070 -0.129 0.000 2.535 47 H HA 0.143 4.661 4.556 -0.063 0.000 0.273 47 H C 1.735 177.025 175.328 -0.063 0.000 0.983 47 H CA -0.357 55.650 56.048 -0.068 0.000 1.238 47 H CB 0.223 29.956 29.762 -0.048 0.000 1.412 47 H HN 0.541 nan 8.280 nan 0.000 0.562 48 G N 0.552 109.368 108.800 0.026 0.000 3.022 48 G HA2 0.029 3.953 3.960 -0.061 0.000 0.157 48 G HA3 0.029 3.953 3.960 -0.061 0.000 0.157 48 G C 0.684 175.569 174.900 -0.024 0.000 1.468 48 G CA -0.491 44.607 45.100 -0.004 0.000 1.058 48 G HN 0.100 nan 8.290 nan 0.000 0.581 49 K N -0.009 120.374 120.400 -0.028 0.000 2.283 49 K HA 0.013 4.296 4.320 -0.061 0.000 0.202 49 K C 2.689 179.264 176.600 -0.041 0.000 1.048 49 K CA 1.011 57.281 56.287 -0.027 0.000 0.948 49 K CB 0.016 32.505 32.500 -0.017 0.000 0.742 49 K HN 0.193 nan 8.250 nan 0.000 0.458 50 S N -0.162 115.511 115.700 -0.044 0.000 2.428 50 S HA -0.081 4.353 4.470 -0.061 0.000 0.230 50 S C 1.549 176.095 174.600 -0.091 0.000 1.014 50 S CA 0.779 58.954 58.200 -0.042 0.000 0.957 50 S CB 0.010 63.236 63.200 0.043 0.000 0.784 50 S HN 0.379 nan 8.310 nan 0.000 0.499 51 C N -0.579 118.646 119.300 -0.126 0.000 3.194 51 C HA 0.334 4.758 4.460 -0.061 0.000 0.219 51 C C 2.183 176.933 174.990 -0.400 0.000 2.504 51 C CA -0.630 58.235 59.018 -0.256 0.000 1.304 51 C CB -0.718 26.926 27.740 -0.160 0.000 1.270 51 C HN 0.410 nan 8.230 nan 0.000 0.723 52 K N 1.240 121.531 120.400 -0.182 0.000 2.103 52 K HA -0.118 4.166 4.320 -0.061 0.000 0.207 52 K C 1.846 178.412 176.600 -0.057 0.000 1.048 52 K CA 1.975 58.213 56.287 -0.081 0.000 0.930 52 K CB -0.651 31.875 32.500 0.043 0.000 0.716 52 K HN 0.567 nan 8.250 nan 0.000 0.444 53 G N 0.740 109.510 108.800 -0.051 0.000 2.440 53 G HA2 -0.335 3.588 3.960 -0.061 0.000 0.218 53 G HA3 -0.335 3.588 3.960 -0.061 0.000 0.218 53 G C 1.729 176.628 174.900 -0.001 0.000 1.154 53 G CA 1.000 46.091 45.100 -0.014 0.000 0.767 53 G HN 0.523 nan 8.290 nan 0.000 0.552 54 C N 0.329 119.606 119.300 -0.038 0.000 2.432 54 C HA -0.030 4.394 4.460 -0.061 0.000 0.277 54 C C 2.599 177.669 174.990 0.133 0.000 1.249 54 C CA 1.520 60.556 59.018 0.031 0.000 1.725 54 C CB -1.345 26.417 27.740 0.036 0.000 2.028 54 C HN 0.656 nan 8.230 nan 0.000 0.477 55 H N 0.188 119.306 119.070 0.080 0.000 2.352 55 H HA -0.127 4.402 4.556 -0.044 0.000 0.299 55 H C 2.238 177.597 175.328 0.052 0.000 1.097 55 H CA 1.922 58.015 56.048 0.075 0.000 1.311 55 H CB -0.053 29.761 29.762 0.087 0.000 1.377 55 H HN 0.668 nan 8.280 nan 0.000 0.504 56 E N 0.706 121.005 120.200 0.165 0.000 2.047 56 E HA -0.170 4.144 4.350 -0.061 0.000 0.191 56 E C 2.144 178.787 176.600 0.072 0.000 0.987 56 E CA 0.874 57.332 56.400 0.096 0.000 0.799 56 E CB 0.036 29.774 29.700 0.064 0.000 0.752 56 E HN 0.519 nan 8.360 nan 0.000 0.449 57 E N 0.349 120.589 120.200 0.065 0.000 2.106 57 E HA -0.164 4.149 4.350 -0.061 0.000 0.192 57 E C 1.575 178.207 176.600 0.053 0.000 0.984 57 E CA 0.940 57.370 56.400 0.049 0.000 0.806 57 E CB 0.200 29.925 29.700 0.041 0.000 0.750 57 E HN 0.129 nan 8.360 nan 0.000 0.458 58 M N 0.405 120.048 119.600 0.071 0.000 2.495 58 M HA 0.095 4.538 4.480 -0.061 0.000 0.237 58 M C 0.080 176.414 176.300 0.057 0.000 1.131 58 M CA 0.332 55.671 55.300 0.065 0.000 1.032 58 M CB 0.272 32.920 32.600 0.080 0.000 1.513 58 M HN -0.076 nan 8.290 nan 0.000 0.488 59 K N 1.358 121.794 120.400 0.061 0.000 3.071 59 K HA -0.176 4.108 4.320 -0.061 0.000 0.265 59 K C -0.068 176.552 176.600 0.033 0.000 1.060 59 K CA 0.671 56.985 56.287 0.044 0.000 0.767 59 K CB -1.672 30.846 32.500 0.030 0.000 1.241 59 K HN 0.515 nan 8.250 nan 0.000 0.486 60 K N -0.397 120.028 120.400 0.042 0.000 2.565 60 K HA 0.488 4.771 4.320 -0.061 0.000 0.251 60 K C -0.199 176.370 176.600 -0.053 0.000 0.956 60 K CA 0.236 56.523 56.287 0.001 0.000 0.809 60 K CB 1.612 34.116 32.500 0.006 0.000 1.267 60 K HN 0.366 nan 8.250 nan 0.000 0.438 61 G N 3.331 112.034 108.800 -0.161 0.000 2.603 61 G HA2 -0.107 3.817 3.960 -0.061 0.000 0.686 61 G HA3 -0.107 3.817 3.960 -0.061 0.000 0.686 61 G C -3.076 171.625 174.900 -0.331 0.000 1.286 61 G CA -1.085 43.744 45.100 -0.452 0.000 0.871 61 G HN 0.399 nan 8.290 nan 0.000 0.568 62 P HA 0.261 nan 4.420 nan 0.000 0.276 62 P C 0.715 178.126 177.300 0.185 0.000 1.235 62 P CA 0.746 63.842 63.100 -0.008 0.000 0.772 62 P CB 1.113 32.843 31.700 0.049 0.000 0.871 63 T N -0.947 113.678 114.554 0.120 0.000 2.975 63 T HA 0.171 4.485 4.350 -0.061 0.000 0.261 63 T C 0.590 175.332 174.700 0.071 0.000 0.984 63 T CA -0.132 62.038 62.100 0.117 0.000 0.911 63 T CB 0.176 69.098 68.868 0.089 0.000 1.127 63 T HN 0.098 nan 8.240 nan 0.000 0.514 64 K N 1.155 121.593 120.400 0.064 0.000 2.110 64 K HA 0.480 4.763 4.320 -0.061 0.000 0.263 64 K C 1.147 177.792 176.600 0.075 0.000 0.975 64 K CA -0.721 55.596 56.287 0.049 0.000 0.895 64 K CB 0.970 33.494 32.500 0.039 0.000 1.060 64 K HN 0.106 nan 8.250 nan 0.000 0.448 65 C N 0.878 120.221 119.300 0.072 0.000 2.393 65 C HA -0.136 4.288 4.460 -0.061 0.000 0.276 65 C C 2.417 177.521 174.990 0.191 0.000 1.215 65 C CA 1.403 60.509 59.018 0.147 0.000 1.743 65 C CB -1.171 26.617 27.740 0.079 0.000 2.044 65 C HN 0.977 nan 8.230 nan 0.000 0.464 66 G N -0.052 108.818 108.800 0.117 0.000 2.509 66 G HA2 -0.114 3.809 3.960 -0.061 0.000 0.218 66 G HA3 -0.114 3.809 3.960 -0.061 0.000 0.218 66 G C 1.489 176.442 174.900 0.090 0.000 1.124 66 G CA 0.351 45.516 45.100 0.108 0.000 0.776 66 G HN 0.731 nan 8.290 nan 0.000 0.547 67 E N -0.690 119.558 120.200 0.080 0.000 2.204 67 E HA -0.060 4.253 4.350 -0.061 0.000 0.194 67 E C 2.124 178.765 176.600 0.068 0.000 0.989 67 E CA 0.696 57.135 56.400 0.065 0.000 0.824 67 E CB -0.018 29.715 29.700 0.056 0.000 0.756 67 E HN 0.486 nan 8.360 nan 0.000 0.477 68 C N -0.361 118.977 119.300 0.064 0.000 2.480 68 C HA 0.095 4.519 4.460 -0.061 0.000 0.304 68 C C 1.026 175.969 174.990 -0.078 0.000 1.399 68 C CA -0.344 58.668 59.018 -0.010 0.000 1.900 68 C CB -0.328 27.365 27.740 -0.078 0.000 2.194 68 C HN 0.350 nan 8.230 nan 0.000 0.550 69 H N 2.409 121.540 119.070 0.101 0.000 2.723 69 H HA 0.289 4.812 4.556 -0.056 0.000 0.294 69 H C -0.404 174.963 175.328 0.065 0.000 1.079 69 H CA 0.589 56.689 56.048 0.087 0.000 1.411 69 H CB 0.418 30.227 29.762 0.079 0.000 1.439 69 H HN 0.306 nan 8.280 nan 0.000 0.474 70 K N 3.686 124.174 120.400 0.147 0.000 2.413 70 K HA 0.318 4.602 4.320 -0.061 0.000 0.257 70 K C 0.427 177.079 176.600 0.087 0.000 0.946 70 K CA -0.766 55.580 56.287 0.097 0.000 0.823 70 K CB 2.527 35.067 32.500 0.066 0.000 1.109 70 K HN 0.449 nan 8.250 nan 0.000 0.427 71 K N 0.000 120.443 120.400 0.071 0.000 0.000 71 K HA 0.000 4.284 4.320 -0.061 0.000 0.000 71 K CA 0.000 56.320 56.287 0.055 0.000 0.000 71 K CB 0.000 32.527 32.500 0.045 0.000 0.000 71 K HN 0.000 nan 8.250 nan 0.000 0.000