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_B 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 0.000 177.580 177.584 -0.007 0.000 0.000 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.000 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.000 2 D N 1.134 121.529 120.400 -0.007 0.000 2.656 2 D HA 0.478 5.116 4.640 -0.003 0.000 0.303 2 D C -1.114 175.179 176.300 -0.012 0.000 1.199 2 D CA 0.304 54.311 54.000 0.011 0.000 0.797 2 D CB 0.484 41.322 40.800 0.063 0.000 1.170 2 D HN 0.168 nan 8.370 nan 0.000 0.509 3 T N 2.118 116.651 114.554 -0.035 0.000 2.797 3 T HA 0.487 4.835 4.350 -0.003 0.000 0.279 3 T C 0.285 174.941 174.700 -0.073 0.000 0.991 3 T CA -0.503 61.564 62.100 -0.055 0.000 0.979 3 T CB 1.230 70.076 68.868 -0.036 0.000 0.943 3 T HN 0.150 nan 8.240 nan 0.000 0.444 4 M N 2.555 122.101 119.600 -0.091 0.000 2.227 4 M HA 0.368 4.847 4.480 -0.003 0.000 0.335 4 M C -0.213 175.891 176.300 -0.326 0.000 1.053 4 M CA -0.594 54.557 55.300 -0.247 0.000 0.973 4 M CB 1.710 34.112 32.600 -0.330 0.000 1.623 4 M HN 0.397 nan 8.290 nan 0.000 0.434 5 T N 3.618 117.974 114.554 -0.330 0.000 2.756 5 T HA 0.536 4.885 4.350 -0.003 0.000 0.290 5 T C -0.799 173.730 174.700 -0.286 0.000 0.985 5 T CA -0.313 61.663 62.100 -0.206 0.000 0.955 5 T CB 0.158 68.982 68.868 -0.072 0.000 0.930 5 T HN 0.242 nan 8.240 nan 0.000 0.451 6 F N 3.037 123.038 119.950 0.085 0.000 2.411 6 F HA 0.332 4.860 4.527 0.002 0.000 0.355 6 F C 1.576 177.421 175.800 0.076 0.000 1.117 6 F CA -1.082 56.972 58.000 0.090 0.000 1.139 6 F CB 0.645 39.722 39.000 0.128 0.000 1.120 6 F HN 0.448 nan 8.300 nan 0.000 0.493 7 T N 0.731 115.414 114.554 0.215 0.000 2.919 7 T HA 0.687 5.035 4.350 -0.003 0.000 0.302 7 T C -0.243 174.558 174.700 0.169 0.000 1.031 7 T CA -0.555 61.637 62.100 0.153 0.000 1.127 7 T CB 1.255 70.185 68.868 0.103 0.000 0.952 7 T HN 0.875 nan 8.240 nan 0.000 0.540 8 A N 2.088 125.005 122.820 0.162 0.000 2.540 8 A HA 0.542 4.860 4.320 -0.003 0.000 0.297 8 A C 0.639 178.294 177.584 0.118 0.000 1.056 8 A CA -1.063 51.074 52.037 0.166 0.000 0.700 8 A CB 1.315 20.509 19.000 0.323 0.000 1.280 8 A HN 0.787 nan 8.150 nan 0.000 0.398 9 K N 1.009 121.445 120.400 0.061 0.000 2.209 9 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 9 K C 1.121 177.735 176.600 0.023 0.000 1.048 9 K CA 1.714 58.021 56.287 0.033 0.000 0.940 9 K CB 0.031 32.537 32.500 0.010 0.000 0.729 9 K HN 0.763 nan 8.250 nan 0.000 0.451 10 N N -0.029 118.668 118.700 -0.004 0.000 2.314 10 N HA 0.048 4.786 4.740 -0.003 0.000 0.200 10 N C -0.013 175.528 175.510 0.051 0.000 1.135 10 N CA 0.578 53.602 53.050 -0.044 0.000 0.835 10 N CB 0.930 39.299 38.487 -0.197 0.000 0.989 10 N HN 0.102 nan 8.380 nan 0.000 0.478 11 G N 0.330 109.222 108.800 0.153 0.000 2.957 11 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.636 11 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.636 11 G C -1.417 173.646 174.900 0.271 0.000 1.401 11 G CA -1.053 44.166 45.100 0.199 0.000 0.941 11 G HN 0.291 nan 8.290 nan 0.000 0.610 12 N N -0.841 117.960 118.700 0.168 0.000 2.381 12 N HA 0.388 5.126 4.740 -0.003 0.000 0.241 12 N C -0.013 175.565 175.510 0.112 0.000 1.279 12 N CA -0.083 53.055 53.050 0.148 0.000 0.896 12 N CB 1.298 39.848 38.487 0.104 0.000 1.118 12 N HN 0.339 nan 8.380 nan 0.000 0.438 13 V N 1.349 121.337 119.914 0.124 0.000 2.444 13 V HA 0.235 4.353 4.120 -0.003 0.000 0.294 13 V C -0.090 176.126 176.094 0.203 0.000 1.022 13 V CA -0.664 61.702 62.300 0.110 0.000 0.850 13 V CB 1.606 33.467 31.823 0.063 0.000 0.992 13 V HN 0.630 nan 8.190 nan 0.000 0.426 14 T N 5.826 120.482 114.554 0.171 0.000 2.799 14 T HA 0.549 4.898 4.350 -0.003 0.000 0.286 14 T C -0.852 174.019 174.700 0.284 0.000 0.973 14 T CA -0.051 62.148 62.100 0.166 0.000 1.035 14 T CB 0.683 69.610 68.868 0.098 0.000 0.932 14 T HN 0.458 nan 8.240 nan 0.000 0.469 15 F N 3.723 123.729 119.950 0.095 0.000 2.496 15 F HA 0.364 4.888 4.527 -0.005 0.000 0.341 15 F C -0.542 175.325 175.800 0.111 0.000 1.134 15 F CA -1.694 56.385 58.000 0.133 0.000 0.968 15 F CB 1.094 40.222 39.000 0.213 0.000 1.205 15 F HN 0.357 nan 8.300 nan 0.000 0.436 16 D N 5.230 125.488 120.400 -0.236 0.000 2.422 16 D HA 0.046 4.684 4.640 -0.003 0.000 0.227 16 D C 1.250 177.254 176.300 -0.493 0.000 1.190 16 D CA 0.444 54.301 54.000 -0.238 0.000 0.905 16 D CB 0.071 40.839 40.800 -0.054 0.000 1.034 16 D HN 0.838 nan 8.370 nan 0.000 0.507 17 H N 3.614 122.247 119.070 -0.728 0.000 2.321 17 H HA -0.149 4.405 4.556 -0.003 0.000 0.300 17 H C 1.754 176.960 175.328 -0.202 0.000 1.087 17 H CA 1.518 57.214 56.048 -0.587 0.000 1.319 17 H CB 0.616 30.249 29.762 -0.214 0.000 1.379 17 H HN 0.341 nan 8.280 nan 0.000 0.501 18 K N 1.026 121.344 120.400 -0.136 0.000 2.032 18 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 18 K C 2.435 178.966 176.600 -0.115 0.000 1.048 18 K CA 1.819 58.024 56.287 -0.136 0.000 0.927 18 K CB -0.057 32.401 32.500 -0.070 0.000 0.712 18 K HN 0.128 nan 8.250 nan 0.000 0.441 19 K N -0.510 119.833 120.400 -0.095 0.000 2.057 19 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 19 K C 1.965 178.496 176.600 -0.115 0.000 1.049 19 K CA 1.968 58.195 56.287 -0.100 0.000 0.931 19 K CB -0.139 32.296 32.500 -0.109 0.000 0.714 19 K HN 0.315 nan 8.250 nan 0.000 0.440 20 H N 0.245 119.230 119.070 -0.141 0.000 2.421 20 H HA -0.071 4.483 4.556 -0.003 0.000 0.298 20 H C 2.022 177.320 175.328 -0.050 0.000 1.087 20 H CA 1.756 57.775 56.048 -0.049 0.000 1.330 20 H CB 0.106 29.881 29.762 0.023 0.000 1.388 20 H HN 0.342 nan 8.280 nan 0.000 0.526 21 Q N -0.700 119.085 119.800 -0.026 0.000 2.167 21 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 21 Q C 1.840 177.818 176.000 -0.038 0.000 0.970 21 Q CA 1.680 57.446 55.803 -0.062 0.000 0.855 21 Q CB 0.217 28.854 28.738 -0.168 0.000 0.911 21 Q HN 0.439 nan 8.270 nan 0.000 0.438 22 T N 1.082 115.606 114.554 -0.050 0.000 2.904 22 T HA -0.038 4.310 4.350 -0.003 0.000 0.267 22 T C 1.815 176.496 174.700 -0.032 0.000 1.059 22 T CA 1.061 63.135 62.100 -0.043 0.000 1.137 22 T CB 0.004 68.840 68.868 -0.053 0.000 0.879 22 T HN 0.463 nan 8.240 nan 0.000 0.467 23 I N -1.782 118.767 120.570 -0.034 0.000 4.035 23 I HA 0.318 4.486 4.170 -0.003 0.000 0.321 23 I C -0.067 176.054 176.117 0.007 0.000 1.289 23 I CA 0.093 61.377 61.300 -0.027 0.000 1.236 23 I CB 0.520 38.482 38.000 -0.063 0.000 1.076 23 I HN -0.161 nan 8.210 nan 0.000 0.418 24 V N 5.288 125.223 119.914 0.035 0.000 2.235 24 V HA 0.354 4.472 4.120 -0.003 0.000 0.266 24 V C -2.123 174.000 176.094 0.048 0.000 1.055 24 V CA -0.853 61.483 62.300 0.061 0.000 0.844 24 V CB 0.449 32.340 31.823 0.114 0.000 1.097 24 V HN 0.215 nan 8.190 nan 0.000 0.453 25 P HA 0.282 nan 4.420 nan 0.000 0.220 25 P C -0.610 176.708 177.300 0.030 0.000 1.793 25 P CA 0.329 63.442 63.100 0.022 0.000 0.917 25 P CB 0.294 32.001 31.700 0.011 0.000 1.755 26 D N -0.407 120.020 120.400 0.044 0.000 2.478 26 D HA 0.077 4.716 4.640 -0.003 0.000 0.240 26 D C 0.857 177.203 176.300 0.076 0.000 1.364 26 D CA -0.424 53.606 54.000 0.050 0.000 0.987 26 D CB 0.625 41.451 40.800 0.042 0.000 1.328 26 D HN -0.086 nan 8.370 nan 0.000 0.584 27 C N 2.948 122.304 119.300 0.093 0.000 2.403 27 C HA -0.087 4.371 4.460 -0.003 0.000 0.279 27 C C 2.703 177.800 174.990 0.178 0.000 1.269 27 C CA 1.114 60.233 59.018 0.169 0.000 1.774 27 C CB -1.311 26.519 27.740 0.150 0.000 1.993 27 C HN 0.766 nan 8.230 nan 0.000 0.496 28 A N 0.449 123.337 122.820 0.113 0.000 2.070 28 A HA -0.054 4.265 4.320 -0.003 0.000 0.220 28 A C 2.260 179.885 177.584 0.068 0.000 1.159 28 A CA 1.804 53.898 52.037 0.094 0.000 0.656 28 A CB -0.601 18.436 19.000 0.062 0.000 0.800 28 A HN 0.417 nan 8.150 nan 0.000 0.453 29 V N -1.169 118.780 119.914 0.058 0.000 2.332 29 V HA -0.343 3.776 4.120 -0.003 0.000 0.248 29 V C 2.364 178.459 176.094 0.001 0.000 1.055 29 V CA 2.278 64.598 62.300 0.034 0.000 1.038 29 V CB -0.825 31.024 31.823 0.044 0.000 0.651 29 V HN 0.738 nan 8.190 nan 0.000 0.450 30 C N -2.024 117.259 119.300 -0.029 0.000 2.791 30 C HA 0.185 4.643 4.460 -0.003 0.000 0.288 30 C C 2.074 176.904 174.990 -0.266 0.000 1.271 30 C CA -0.122 58.790 59.018 -0.178 0.000 1.726 30 C CB -0.736 26.840 27.740 -0.273 0.000 2.145 30 C HN 0.625 nan 8.230 nan 0.000 0.572 31 H N -0.098 118.993 119.070 0.034 0.000 2.986 31 H HA 0.257 4.811 4.556 -0.003 0.000 0.267 31 H C 1.674 177.015 175.328 0.022 0.000 1.072 31 H CA 0.965 57.030 56.048 0.027 0.000 1.202 31 H CB 0.208 29.995 29.762 0.042 0.000 1.535 31 H HN 0.496 nan 8.280 nan 0.000 0.522 32 G N 2.399 111.270 108.800 0.117 0.000 2.582 32 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.288 32 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.288 32 G C 1.085 176.036 174.900 0.086 0.000 1.247 32 G CA 0.440 45.589 45.100 0.081 0.000 0.972 32 G HN 0.257 nan 8.290 nan 0.000 0.557 33 K N 0.797 121.232 120.400 0.058 0.000 2.486 33 K HA 0.119 4.437 4.320 -0.003 0.000 0.194 33 K C 0.981 177.601 176.600 0.033 0.000 1.033 33 K CA 1.215 57.527 56.287 0.041 0.000 1.004 33 K CB -0.031 32.485 32.500 0.028 0.000 0.798 33 K HN 0.467 nan 8.250 nan 0.000 0.495 34 T N 3.097 117.676 114.554 0.042 0.000 3.064 34 T HA 0.266 4.614 4.350 -0.003 0.000 0.367 34 T C -2.731 171.943 174.700 -0.043 0.000 1.202 34 T CA -1.536 60.567 62.100 0.005 0.000 1.133 34 T CB 1.799 70.673 68.868 0.010 0.000 1.074 34 T HN -0.150 nan 8.240 nan 0.000 0.519 35 P HA 0.435 nan 4.420 nan 0.000 0.262 35 P C 0.635 177.709 177.300 -0.376 0.000 1.182 35 P CA 0.844 63.630 63.100 -0.522 0.000 0.761 35 P CB 0.575 32.083 31.700 -0.320 0.000 0.795 36 G N 1.799 110.317 108.800 -0.471 0.000 2.373 36 G HA2 0.046 4.004 3.960 -0.003 0.000 0.250 36 G HA3 0.046 4.004 3.960 -0.003 0.000 0.250 36 G C -1.388 173.514 174.900 0.004 0.000 1.304 36 G CA -0.844 44.169 45.100 -0.144 0.000 0.948 36 G HN 0.291 nan 8.290 nan 0.000 0.474 37 K N 0.134 120.548 120.400 0.025 0.000 2.414 37 K HA 0.324 4.642 4.320 -0.003 0.000 0.272 37 K C 0.018 176.672 176.600 0.091 0.000 0.993 37 K CA 0.130 56.448 56.287 0.052 0.000 0.964 37 K CB 0.755 33.277 32.500 0.037 0.000 0.925 37 K HN 0.403 nan 8.250 nan 0.000 0.487 38 I N 2.651 123.263 120.570 0.069 0.000 2.306 38 I HA 0.002 4.170 4.170 -0.003 0.000 0.288 38 I C 0.951 177.119 176.117 0.085 0.000 1.036 38 I CA -0.626 60.715 61.300 0.069 0.000 1.221 38 I CB 0.968 38.955 38.000 -0.022 0.000 1.385 38 I HN 0.468 nan 8.210 nan 0.000 0.472 39 E N 6.202 126.443 120.200 0.068 0.000 2.480 39 E HA -0.025 4.323 4.350 -0.003 0.000 0.258 39 E C 1.020 177.652 176.600 0.053 0.000 0.984 39 E CA 1.132 57.564 56.400 0.054 0.000 0.930 39 E CB 0.736 30.458 29.700 0.036 0.000 0.936 39 E HN 0.923 nan 8.360 nan 0.000 0.466 40 G N 4.471 113.299 108.800 0.046 0.000 2.176 40 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.253 40 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.253 40 G C 0.137 175.032 174.900 -0.008 0.000 0.979 40 G CA 0.066 45.171 45.100 0.008 0.000 0.641 40 G HN 0.577 nan 8.290 nan 0.000 0.530 41 F N 1.963 121.857 119.950 -0.093 0.000 2.607 41 F HA 0.452 4.978 4.527 -0.002 0.000 0.374 41 F C 1.038 176.740 175.800 -0.163 0.000 1.104 41 F CA 2.046 59.953 58.000 -0.154 0.000 1.296 41 F CB 0.672 39.566 39.000 -0.176 0.000 1.085 41 F HN 0.782 nan 8.300 nan 0.000 0.584 42 G N 5.007 113.138 108.800 -1.115 0.000 2.336 42 G HA2 0.031 3.989 3.960 -0.003 0.000 0.286 42 G HA3 0.031 3.989 3.960 -0.003 0.000 0.286 42 G C -0.125 174.270 174.900 -0.841 0.000 1.269 42 G CA -0.232 44.412 45.100 -0.759 0.000 0.873 42 G HN 0.743 nan 8.290 nan 0.000 0.494 43 K N 0.151 120.215 120.400 -0.560 0.000 2.020 43 K HA -0.118 4.200 4.320 -0.003 0.000 0.212 43 K C 2.128 178.332 176.600 -0.660 0.000 1.050 43 K CA 2.439 58.344 56.287 -0.636 0.000 0.929 43 K CB -0.251 31.984 32.500 -0.441 0.000 0.714 43 K HN 0.562 nan 8.250 nan 0.000 0.443 44 E N 0.154 120.105 120.200 -0.416 0.000 2.051 44 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 44 E C 2.174 178.620 176.600 -0.257 0.000 0.991 44 E CA 1.673 57.913 56.400 -0.267 0.000 0.799 44 E CB -0.090 29.505 29.700 -0.175 0.000 0.748 44 E HN 0.369 nan 8.360 nan 0.000 0.449 45 M N 0.400 119.798 119.600 -0.336 0.000 2.132 45 M HA -0.107 4.371 4.480 -0.003 0.000 0.263 45 M C 2.504 178.629 176.300 -0.291 0.000 1.065 45 M CA 1.301 56.437 55.300 -0.273 0.000 1.122 45 M CB -0.189 32.263 32.600 -0.247 0.000 1.365 45 M HN 0.137 nan 8.290 nan 0.000 0.411 46 A N -0.433 122.075 122.820 -0.521 0.000 1.933 46 A HA -0.186 4.133 4.320 -0.003 0.000 0.218 46 A C 1.658 179.189 177.584 -0.088 0.000 1.175 46 A CA 1.524 53.348 52.037 -0.355 0.000 0.628 46 A CB -1.226 17.460 19.000 -0.524 0.000 0.814 46 A HN 0.597 nan 8.150 nan 0.000 0.444 47 H N -1.204 117.763 119.070 -0.171 0.000 2.529 47 H HA 0.114 4.669 4.556 -0.003 0.000 0.277 47 H C 1.760 177.037 175.328 -0.086 0.000 0.999 47 H CA -0.314 55.676 56.048 -0.096 0.000 1.256 47 H CB 0.238 29.957 29.762 -0.071 0.000 1.402 47 H HN 0.542 nan 8.280 nan 0.000 0.566 48 G N 0.393 109.198 108.800 0.008 0.000 3.022 48 G HA2 0.004 3.963 3.960 -0.003 0.000 0.157 48 G HA3 0.004 3.963 3.960 -0.003 0.000 0.157 48 G C 0.892 175.766 174.900 -0.044 0.000 1.468 48 G CA -0.423 44.664 45.100 -0.021 0.000 1.058 48 G HN 0.019 nan 8.290 nan 0.000 0.581 49 K N 0.363 120.736 120.400 -0.046 0.000 2.283 49 K HA 0.015 4.333 4.320 -0.003 0.000 0.202 49 K C 2.585 179.145 176.600 -0.067 0.000 1.048 49 K CA 0.731 56.989 56.287 -0.047 0.000 0.948 49 K CB -0.189 32.291 32.500 -0.033 0.000 0.742 49 K HN 0.213 nan 8.250 nan 0.000 0.458 50 S N -0.049 115.610 115.700 -0.068 0.000 2.461 50 S HA -0.046 4.422 4.470 -0.003 0.000 0.228 50 S C 1.672 176.191 174.600 -0.134 0.000 1.005 50 S CA 0.628 58.788 58.200 -0.068 0.000 0.942 50 S CB 0.079 63.311 63.200 0.054 0.000 0.776 50 S HN 0.328 nan 8.310 nan 0.000 0.514 51 C N -0.483 118.721 119.300 -0.160 0.000 3.194 51 C HA 0.322 4.781 4.460 -0.003 0.000 0.219 51 C C 2.182 176.938 174.990 -0.390 0.000 2.504 51 C CA -0.586 58.263 59.018 -0.282 0.000 1.304 51 C CB -0.667 26.957 27.740 -0.195 0.000 1.270 51 C HN 0.420 nan 8.230 nan 0.000 0.723 52 K N 1.306 121.597 120.400 -0.182 0.000 2.097 52 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 52 K C 1.823 178.384 176.600 -0.066 0.000 1.049 52 K CA 1.929 58.163 56.287 -0.089 0.000 0.933 52 K CB -0.614 31.891 32.500 0.009 0.000 0.717 52 K HN 0.560 nan 8.250 nan 0.000 0.442 53 G N 0.696 109.456 108.800 -0.066 0.000 2.422 53 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 53 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 53 G C 1.707 176.596 174.900 -0.018 0.000 1.146 53 G CA 0.905 45.988 45.100 -0.028 0.000 0.769 53 G HN 0.512 nan 8.290 nan 0.000 0.547 54 C N 0.266 119.530 119.300 -0.060 0.000 2.446 54 C HA 0.018 4.476 4.460 -0.003 0.000 0.277 54 C C 2.566 177.614 174.990 0.098 0.000 1.275 54 C CA 1.367 60.385 59.018 -0.001 0.000 1.727 54 C CB -1.293 26.441 27.740 -0.011 0.000 2.010 54 C HN 0.654 nan 8.230 nan 0.000 0.486 55 H N 0.152 119.260 119.070 0.064 0.000 2.352 55 H HA -0.133 4.421 4.556 -0.004 0.000 0.299 55 H C 2.265 177.616 175.328 0.039 0.000 1.097 55 H CA 1.912 57.996 56.048 0.060 0.000 1.311 55 H CB -0.054 29.750 29.762 0.069 0.000 1.377 55 H HN 0.650 nan 8.280 nan 0.000 0.504 56 E N 0.477 120.767 120.200 0.150 0.000 2.047 56 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 56 E C 2.192 178.830 176.600 0.063 0.000 0.987 56 E CA 1.114 57.564 56.400 0.084 0.000 0.799 56 E CB 0.080 29.811 29.700 0.051 0.000 0.752 56 E HN 0.377 nan 8.360 nan 0.000 0.449 57 E N 0.852 121.086 120.200 0.057 0.000 2.072 57 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 57 E C 1.782 178.411 176.600 0.048 0.000 0.985 57 E CA 1.242 57.667 56.400 0.043 0.000 0.801 57 E CB 0.019 29.739 29.700 0.034 0.000 0.750 57 E HN 0.160 nan 8.360 nan 0.000 0.452 58 M N -0.013 119.627 119.600 0.067 0.000 2.595 58 M HA 0.060 4.539 4.480 -0.003 0.000 0.248 58 M C -0.115 176.216 176.300 0.051 0.000 1.119 58 M CA 0.271 55.608 55.300 0.061 0.000 1.079 58 M CB 0.465 33.114 32.600 0.081 0.000 1.472 58 M HN -0.127 nan 8.290 nan 0.000 0.501 59 K N 1.245 121.678 120.400 0.055 0.000 3.035 59 K HA -0.144 4.174 4.320 -0.003 0.000 0.262 59 K C -0.956 175.659 176.600 0.025 0.000 1.024 59 K CA 0.936 57.245 56.287 0.038 0.000 0.748 59 K CB -1.525 30.989 32.500 0.025 0.000 1.247 59 K HN 0.304 nan 8.250 nan 0.000 0.482 60 K N 0.047 120.467 120.400 0.033 0.000 2.525 60 K HA 0.608 4.926 4.320 -0.003 0.000 0.254 60 K C 0.369 176.924 176.600 -0.075 0.000 0.934 60 K CA 0.237 56.517 56.287 -0.011 0.000 0.802 60 K CB 2.158 34.658 32.500 -0.000 0.000 1.295 60 K HN 0.368 nan 8.250 nan 0.000 0.433 61 G N 3.075 111.758 108.800 -0.195 0.000 2.663 61 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.686 61 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.686 61 G C -2.977 171.674 174.900 -0.414 0.000 1.288 61 G CA -1.167 43.620 45.100 -0.522 0.000 0.836 61 G HN 0.340 nan 8.290 nan 0.000 0.584 62 P HA 0.252 nan 4.420 nan 0.000 0.271 62 P C 0.777 178.166 177.300 0.147 0.000 1.226 62 P CA 0.822 63.896 63.100 -0.043 0.000 0.765 62 P CB 1.019 32.738 31.700 0.032 0.000 0.835 63 T N -0.842 113.767 114.554 0.092 0.000 2.975 63 T HA 0.183 4.531 4.350 -0.003 0.000 0.261 63 T C 0.585 175.314 174.700 0.049 0.000 0.984 63 T CA -0.086 62.072 62.100 0.096 0.000 0.911 63 T CB 0.209 69.122 68.868 0.074 0.000 1.127 63 T HN 0.086 nan 8.240 nan 0.000 0.514 64 K N 0.963 121.388 120.400 0.042 0.000 2.118 64 K HA 0.484 4.803 4.320 -0.003 0.000 0.254 64 K C 1.106 177.735 176.600 0.048 0.000 0.961 64 K CA -0.580 55.724 56.287 0.028 0.000 0.876 64 K CB 1.186 33.700 32.500 0.024 0.000 1.077 64 K HN 0.099 nan 8.250 nan 0.000 0.440 65 C N 0.735 120.061 119.300 0.044 0.000 2.393 65 C HA -0.137 4.321 4.460 -0.003 0.000 0.276 65 C C 2.410 177.494 174.990 0.158 0.000 1.215 65 C CA 1.386 60.468 59.018 0.107 0.000 1.743 65 C CB -1.177 26.595 27.740 0.054 0.000 2.044 65 C HN 0.990 nan 8.230 nan 0.000 0.464 66 G N -0.062 108.796 108.800 0.098 0.000 2.509 66 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.218 66 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.218 66 G C 1.506 176.455 174.900 0.082 0.000 1.124 66 G CA 0.381 45.538 45.100 0.095 0.000 0.776 66 G HN 0.730 nan 8.290 nan 0.000 0.547 67 E N -0.679 119.563 120.200 0.069 0.000 2.208 67 E HA -0.050 4.298 4.350 -0.003 0.000 0.193 67 E C 2.205 178.841 176.600 0.060 0.000 0.988 67 E CA 0.648 57.080 56.400 0.054 0.000 0.828 67 E CB -0.015 29.709 29.700 0.041 0.000 0.763 67 E HN 0.468 nan 8.360 nan 0.000 0.478 68 C N -0.162 119.173 119.300 0.058 0.000 2.520 68 C HA 0.071 4.529 4.460 -0.003 0.000 0.291 68 C C 1.101 176.054 174.990 -0.061 0.000 1.364 68 C CA -0.284 58.731 59.018 -0.005 0.000 1.781 68 C CB -0.405 27.290 27.740 -0.076 0.000 2.171 68 C HN 0.353 nan 8.230 nan 0.000 0.516 69 H N 2.422 121.547 119.070 0.092 0.000 2.846 69 H HA 0.216 4.771 4.556 -0.003 0.000 0.278 69 H C -0.360 175.009 175.328 0.067 0.000 1.117 69 H CA 0.529 56.627 56.048 0.084 0.000 1.406 69 H CB 0.330 30.135 29.762 0.072 0.000 1.445 69 H HN 0.287 nan 8.280 nan 0.000 0.469 70 K N 4.365 124.851 120.400 0.144 0.000 2.389 70 K HA 0.257 4.576 4.320 -0.003 0.000 0.261 70 K C 0.484 177.141 176.600 0.094 0.000 1.014 70 K CA -0.523 55.825 56.287 0.101 0.000 0.920 70 K CB 1.988 34.533 32.500 0.075 0.000 1.149 70 K HN 0.495 nan 8.250 nan 0.000 0.444 71 K N 0.000 120.450 120.400 0.083 0.000 0.000 71 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 71 K CA 0.000 56.326 56.287 0.065 0.000 0.000 71 K CB 0.000 32.531 32.500 0.052 0.000 0.000 71 K HN 0.000 nan 8.250 nan 0.000 0.000