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 2iuh_1_A DATA FIRST_RESID 4 DATA SEQUENCE NMSLQNAEWY WGDISREEVN EKLRDTADGT FLVRDASTKM HGDYTLTLRK DATA SEQUENCE GGNNKLIKIF HRDGKYGFSD PLTFSSVVEL INHYRNESLA QYNPKLDVKL DATA SEQUENCE LYPVSKYQQD QVVKE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.503 175.510 -0.012 0.000 1.280 4 N CA 0.000 53.053 53.050 0.005 0.000 0.885 4 N CB 0.000 38.494 38.487 0.011 0.000 1.341 5 M N 1.469 121.059 119.600 -0.017 0.000 2.247 5 M HA 0.524 5.008 4.480 0.006 0.000 0.326 5 M C -0.030 176.225 176.300 -0.076 0.000 1.134 5 M CA -0.199 55.075 55.300 -0.044 0.000 1.136 5 M CB 1.208 33.778 32.600 -0.049 0.000 1.454 5 M HN 0.388 nan 8.290 nan 0.000 0.467 6 S N 1.268 116.913 115.700 -0.092 0.000 2.580 6 S HA 0.194 4.668 4.470 0.006 0.000 0.274 6 S C 0.760 175.236 174.600 -0.208 0.000 1.329 6 S CA -0.853 57.271 58.200 -0.126 0.000 1.036 6 S CB 0.836 63.981 63.200 -0.092 0.000 0.919 6 S HN 0.803 nan 8.310 nan 0.000 0.515 7 L N 3.937 124.986 121.223 -0.290 0.000 2.043 7 L HA -0.132 4.212 4.340 0.006 0.000 0.212 7 L C 2.329 178.932 176.870 -0.444 0.000 1.075 7 L CA 1.924 56.473 54.840 -0.485 0.000 0.752 7 L CB -0.654 41.000 42.059 -0.675 0.000 0.891 7 L HN 0.727 nan 8.230 nan 0.000 0.432 8 Q N -0.563 119.096 119.800 -0.234 0.000 2.291 8 Q HA -0.131 4.213 4.340 0.006 0.000 0.205 8 Q C 1.759 177.753 176.000 -0.009 0.000 0.970 8 Q CA 1.717 57.522 55.803 0.003 0.000 0.876 8 Q CB -0.439 28.316 28.738 0.029 0.000 0.935 8 Q HN 0.741 nan 8.270 nan 0.000 0.455 9 N N 0.082 118.730 118.700 -0.087 0.000 2.325 9 N HA 0.150 4.893 4.740 0.006 0.000 0.182 9 N C 0.050 175.493 175.510 -0.113 0.000 1.088 9 N CA -0.058 52.965 53.050 -0.045 0.000 0.879 9 N CB 0.394 38.860 38.487 -0.035 0.000 0.983 9 N HN 0.056 nan 8.380 nan 0.000 0.471 10 A N 1.850 124.466 122.820 -0.341 0.000 2.548 10 A HA -0.060 4.264 4.320 0.006 0.000 0.247 10 A C 1.342 178.507 177.584 -0.698 0.000 1.067 10 A CA -0.093 51.530 52.037 -0.690 0.000 0.757 10 A CB 0.074 18.237 19.000 -1.395 0.000 0.996 10 A HN 0.507 nan 8.150 nan 0.000 0.504 11 E N 2.911 122.796 120.200 -0.524 0.000 2.160 11 E HA -0.217 4.137 4.350 0.006 0.000 0.195 11 E C 1.069 177.383 176.600 -0.476 0.000 0.991 11 E CA 1.619 57.741 56.400 -0.464 0.000 0.810 11 E CB -0.252 29.415 29.700 -0.056 0.000 0.742 11 E HN 0.957 nan 8.360 nan 0.000 0.466 12 W N -0.187 121.075 121.300 -0.062 0.000 3.290 12 W HA 0.225 4.885 4.660 -0.001 0.000 0.287 12 W C -0.060 176.564 176.519 0.175 0.000 1.288 12 W CA -0.921 56.445 57.345 0.034 0.000 1.725 12 W CB -0.556 28.908 29.460 0.007 0.000 1.103 12 W HN -0.102 nan 8.180 nan 0.000 0.670 13 Y N 1.135 121.327 120.300 -0.181 0.000 2.383 13 Y HA 0.216 4.771 4.550 0.008 0.000 0.344 13 Y C -0.286 175.530 175.900 -0.140 0.000 0.986 13 Y CA -1.325 56.760 58.100 -0.026 0.000 1.175 13 Y CB 0.181 38.468 38.460 -0.287 0.000 1.152 13 Y HN -0.058 nan 8.280 nan 0.000 0.511 14 W N 4.800 125.760 121.300 -0.567 0.000 3.123 14 W HA 0.377 5.041 4.660 0.007 0.000 0.383 14 W C 1.357 177.493 176.519 -0.638 0.000 1.102 14 W CA 0.412 57.457 57.345 -0.499 0.000 1.865 14 W CB 0.057 29.375 29.460 -0.238 0.000 1.111 14 W HN 1.020 nan 8.180 nan 0.000 0.621 15 G N 1.573 109.685 108.800 -1.145 0.000 2.651 15 G HA2 -0.448 3.516 3.960 0.006 0.000 0.315 15 G HA3 -0.448 3.516 3.960 0.006 0.000 0.315 15 G C 0.254 175.103 174.900 -0.085 0.000 1.258 15 G CA 1.077 45.835 45.100 -0.569 0.000 1.002 15 G HN 0.199 nan 8.290 nan 0.000 0.551 16 D N 1.610 122.005 120.400 -0.008 0.000 3.057 16 D HA 0.399 5.043 4.640 0.006 0.000 0.246 16 D C 1.083 177.401 176.300 0.030 0.000 1.238 16 D CA 0.061 54.084 54.000 0.038 0.000 0.949 16 D CB -0.995 39.832 40.800 0.046 0.000 1.086 16 D HN 0.690 nan 8.370 nan 0.000 0.487 17 I N -2.013 118.575 120.570 0.030 0.000 2.664 17 I HA 0.516 4.690 4.170 0.006 0.000 0.308 17 I C 0.476 176.592 176.117 -0.003 0.000 0.984 17 I CA -0.940 60.368 61.300 0.013 0.000 1.213 17 I CB 1.568 39.568 38.000 -0.000 0.000 1.379 17 I HN -0.034 nan 8.210 nan 0.000 0.501 18 S N 3.351 119.039 115.700 -0.019 0.000 2.624 18 S HA 0.293 4.767 4.470 0.006 0.000 0.263 18 S C 0.978 175.558 174.600 -0.033 0.000 1.287 18 S CA -0.501 57.688 58.200 -0.019 0.000 0.990 18 S CB 1.424 64.612 63.200 -0.020 0.000 0.950 18 S HN 0.886 nan 8.310 nan 0.000 0.561 19 R N 0.395 120.882 120.500 -0.022 0.000 2.096 19 R HA -0.110 4.234 4.340 0.006 0.000 0.235 19 R C 2.184 178.458 176.300 -0.043 0.000 1.127 19 R CA 1.672 57.754 56.100 -0.029 0.000 0.968 19 R CB -0.321 29.969 30.300 -0.017 0.000 0.861 19 R HN 0.886 nan 8.270 nan 0.000 0.440 20 E N 0.067 120.244 120.200 -0.040 0.000 2.072 20 E HA -0.243 4.111 4.350 0.006 0.000 0.191 20 E C 1.744 178.305 176.600 -0.065 0.000 0.985 20 E CA 1.353 57.726 56.400 -0.045 0.000 0.801 20 E CB 0.074 29.754 29.700 -0.034 0.000 0.750 20 E HN 0.435 nan 8.360 nan 0.000 0.452 21 E N 0.002 120.155 120.200 -0.078 0.000 2.106 21 E HA -0.153 4.201 4.350 0.006 0.000 0.192 21 E C 2.060 178.557 176.600 -0.172 0.000 0.984 21 E CA 1.023 57.352 56.400 -0.118 0.000 0.806 21 E CB 0.215 29.842 29.700 -0.121 0.000 0.750 21 E HN 0.048 nan 8.360 nan 0.000 0.458 22 V N 1.967 121.783 119.914 -0.163 0.000 2.343 22 V HA -0.292 3.832 4.120 0.006 0.000 0.247 22 V C 2.167 178.179 176.094 -0.137 0.000 1.051 22 V CA 1.806 63.995 62.300 -0.184 0.000 1.036 22 V CB -0.740 31.006 31.823 -0.130 0.000 0.654 22 V HN 0.369 nan 8.190 nan 0.000 0.451 23 N N 0.238 118.881 118.700 -0.094 0.000 2.069 23 N HA -0.220 4.524 4.740 0.006 0.000 0.196 23 N C 1.828 177.290 175.510 -0.080 0.000 1.024 23 N CA 1.801 54.808 53.050 -0.072 0.000 0.869 23 N CB -0.248 38.207 38.487 -0.054 0.000 1.035 23 N HN 0.512 nan 8.380 nan 0.000 0.434 24 E N 1.064 121.207 120.200 -0.094 0.000 2.106 24 E HA -0.073 4.281 4.350 0.006 0.000 0.192 24 E C 1.846 178.379 176.600 -0.112 0.000 0.984 24 E CA 0.766 57.111 56.400 -0.091 0.000 0.806 24 E CB -0.188 29.458 29.700 -0.089 0.000 0.750 24 E HN 0.444 nan 8.360 nan 0.000 0.458 25 K N 0.311 120.612 120.400 -0.166 0.000 2.211 25 K HA 0.013 4.337 4.320 0.006 0.000 0.203 25 K C 1.907 178.426 176.600 -0.134 0.000 1.050 25 K CA 0.631 56.799 56.287 -0.198 0.000 0.945 25 K CB 0.058 32.344 32.500 -0.357 0.000 0.732 25 K HN 0.103 nan 8.250 nan 0.000 0.451 26 L N 0.456 121.615 121.223 -0.107 0.000 2.607 26 L HA 0.113 4.456 4.340 0.006 0.000 0.228 26 L C 0.791 177.636 176.870 -0.042 0.000 1.123 26 L CA -0.292 54.509 54.840 -0.064 0.000 0.890 26 L CB 0.075 42.103 42.059 -0.051 0.000 1.103 26 L HN 0.072 nan 8.230 nan 0.000 0.468 27 R N 1.553 122.024 120.500 -0.049 0.000 2.484 27 R HA -0.095 4.249 4.340 0.006 0.000 0.293 27 R C 0.315 176.599 176.300 -0.027 0.000 1.023 27 R CA 0.617 56.695 56.100 -0.036 0.000 1.037 27 R CB 0.078 30.354 30.300 -0.039 0.000 0.951 27 R HN 0.144 nan 8.270 nan 0.000 0.418 28 D N 1.427 121.816 120.400 -0.018 0.000 3.041 28 D HA -0.157 4.487 4.640 0.006 0.000 0.220 28 D C -0.619 175.674 176.300 -0.011 0.000 1.157 28 D CA 1.820 55.812 54.000 -0.014 0.000 0.876 28 D CB -0.724 40.066 40.800 -0.017 0.000 1.107 28 D HN 0.715 nan 8.370 nan 0.000 0.422 29 T N -2.968 111.583 114.554 -0.006 0.000 2.918 29 T HA 0.757 5.111 4.350 0.006 0.000 0.283 29 T C 0.696 175.413 174.700 0.028 0.000 1.001 29 T CA -0.355 61.748 62.100 0.005 0.000 1.041 29 T CB 1.855 70.730 68.868 0.012 0.000 1.028 29 T HN 0.516 nan 8.240 nan 0.000 0.511 30 A N 1.589 124.435 122.820 0.044 0.000 2.386 30 A HA 0.408 4.732 4.320 0.006 0.000 0.248 30 A C 0.201 177.870 177.584 0.143 0.000 1.082 30 A CA -0.643 51.446 52.037 0.086 0.000 0.789 30 A CB -0.427 18.624 19.000 0.086 0.000 1.025 30 A HN 0.895 nan 8.150 nan 0.000 0.490 31 D N 0.305 120.779 120.400 0.123 0.000 2.525 31 D HA 0.357 5.001 4.640 0.006 0.000 0.235 31 D C 1.327 177.715 176.300 0.148 0.000 1.137 31 D CA 2.157 56.222 54.000 0.108 0.000 0.868 31 D CB 0.471 41.316 40.800 0.074 0.000 1.180 31 D HN 1.129 nan 8.370 nan 0.000 0.465 32 G N 1.694 110.558 108.800 0.106 0.000 2.195 32 G HA2 -0.269 3.694 3.960 0.006 0.000 0.246 32 G HA3 -0.269 3.694 3.960 0.006 0.000 0.246 32 G C 0.554 175.582 174.900 0.213 0.000 0.984 32 G CA 0.273 45.419 45.100 0.077 0.000 0.633 32 G HN 0.604 nan 8.290 nan 0.000 0.525 33 T N 1.642 116.357 114.554 0.270 0.000 2.870 33 T HA 0.537 4.891 4.350 0.006 0.000 0.300 33 T C -0.120 174.723 174.700 0.239 0.000 0.989 33 T CA 1.001 63.258 62.100 0.263 0.000 1.139 33 T CB 0.572 69.542 68.868 0.170 0.000 0.920 33 T HN 1.151 nan 8.240 nan 0.000 0.537 34 F N 2.035 122.022 119.950 0.061 0.000 2.686 34 F HA 0.816 5.346 4.527 0.004 0.000 0.311 34 F C -1.852 174.000 175.800 0.087 0.000 1.128 34 F CA -1.782 56.233 58.000 0.025 0.000 0.946 34 F CB 1.181 40.157 39.000 -0.041 0.000 1.336 34 F HN 0.532 nan 8.300 nan 0.000 0.457 35 L N 0.065 121.344 121.223 0.094 0.000 2.671 35 L HA 0.917 5.260 4.340 0.006 0.000 0.259 35 L C -2.090 174.980 176.870 0.333 0.000 1.021 35 L CA -1.074 53.869 54.840 0.173 0.000 0.871 35 L CB 1.732 43.823 42.059 0.054 0.000 1.472 35 L HN 0.631 nan 8.230 nan 0.000 0.410 36 V N 1.134 121.347 119.914 0.500 0.000 2.604 36 V HA 0.858 4.982 4.120 0.006 0.000 0.305 36 V C -0.217 176.151 176.094 0.457 0.000 1.043 36 V CA -0.360 62.226 62.300 0.477 0.000 0.888 36 V CB 1.748 33.929 31.823 0.595 0.000 0.995 36 V HN 1.042 nan 8.190 nan 0.000 0.429 37 R N 1.462 122.178 120.500 0.359 0.000 2.905 37 R HA 0.690 5.033 4.340 0.006 0.000 0.260 37 R C -1.376 175.166 176.300 0.403 0.000 1.086 37 R CA -1.032 55.242 56.100 0.289 0.000 0.978 37 R CB 1.155 31.539 30.300 0.139 0.000 1.215 37 R HN 0.420 nan 8.270 nan 0.000 0.480 38 D N 0.762 121.363 120.400 0.335 0.000 2.399 38 D HA 0.211 4.855 4.640 0.006 0.000 0.241 38 D C -0.004 176.366 176.300 0.118 0.000 1.133 38 D CA 0.278 54.433 54.000 0.258 0.000 0.890 38 D CB 1.124 42.035 40.800 0.185 0.000 1.201 38 D HN 0.682 nan 8.370 nan 0.000 0.432 39 A N 1.872 124.710 122.820 0.029 0.000 2.498 39 A HA 0.100 4.424 4.320 0.006 0.000 0.239 39 A C 1.580 179.175 177.584 0.017 0.000 1.068 39 A CA -0.081 51.961 52.037 0.008 0.000 0.766 39 A CB 0.229 19.202 19.000 -0.044 0.000 1.003 39 A HN 0.511 nan 8.150 nan 0.000 0.497 40 S N 0.370 116.082 115.700 0.021 0.000 2.368 40 S HA -0.145 4.329 4.470 0.006 0.000 0.226 40 S C 1.352 175.962 174.600 0.017 0.000 1.044 40 S CA 2.008 60.219 58.200 0.018 0.000 1.062 40 S CB -0.547 62.662 63.200 0.015 0.000 0.931 40 S HN 1.151 nan 8.310 nan 0.000 0.440 41 T N -1.381 113.184 114.554 0.019 0.000 2.919 41 T HA 0.515 4.869 4.350 0.006 0.000 0.282 41 T C 0.378 175.090 174.700 0.019 0.000 1.020 41 T CA -0.939 61.175 62.100 0.022 0.000 0.994 41 T CB 1.276 70.162 68.868 0.030 0.000 1.180 41 T HN -0.182 nan 8.240 nan 0.000 0.566 42 K N -0.284 120.131 120.400 0.025 0.000 2.367 42 K HA 0.316 4.639 4.320 0.006 0.000 0.195 42 K C 1.516 178.139 176.600 0.038 0.000 1.060 42 K CA 0.414 56.711 56.287 0.016 0.000 1.022 42 K CB 0.151 32.660 32.500 0.014 0.000 0.894 42 K HN 0.646 nan 8.250 nan 0.000 0.540 43 M N -0.381 119.262 119.600 0.073 0.000 2.431 43 M HA 0.077 4.561 4.480 0.006 0.000 0.237 43 M C 0.368 176.789 176.300 0.201 0.000 1.130 43 M CA 0.464 55.826 55.300 0.104 0.000 1.002 43 M CB 0.272 32.924 32.600 0.087 0.000 1.524 43 M HN 0.030 nan 8.290 nan 0.000 0.482 44 H N 0.549 119.673 119.070 0.090 0.000 2.823 44 H HA 0.402 4.962 4.556 0.007 0.000 0.222 44 H C -0.791 174.615 175.328 0.130 0.000 1.414 44 H CA 0.295 56.460 56.048 0.196 0.000 1.289 44 H CB 0.388 30.250 29.762 0.168 0.000 1.970 44 H HN 0.411 nan 8.280 nan 0.000 0.517 45 G N 1.677 110.439 108.800 -0.064 0.000 2.841 45 G HA2 -0.181 3.783 3.960 0.006 0.000 0.684 45 G HA3 -0.181 3.783 3.960 0.006 0.000 0.684 45 G C -0.279 174.482 174.900 -0.232 0.000 1.273 45 G CA -0.368 44.492 45.100 -0.400 0.000 0.811 45 G HN 0.307 nan 8.290 nan 0.000 0.631 46 D N -0.238 120.004 120.400 -0.263 0.000 2.162 46 D HA 0.171 4.815 4.640 0.006 0.000 0.205 46 D C 0.669 176.531 176.300 -0.730 0.000 0.964 46 D CA 1.669 55.371 54.000 -0.496 0.000 0.847 46 D CB 0.080 40.514 40.800 -0.610 0.000 0.988 46 D HN 0.502 nan 8.370 nan 0.000 0.480 47 Y N -0.928 119.387 120.300 0.024 0.000 2.570 47 Y HA 0.515 5.071 4.550 0.009 0.000 0.345 47 Y C -0.068 175.846 175.900 0.023 0.000 1.014 47 Y CA -1.023 57.123 58.100 0.076 0.000 1.063 47 Y CB 2.063 40.599 38.460 0.126 0.000 1.272 47 Y HN -0.453 nan 8.280 nan 0.000 0.477 48 T N 3.352 118.042 114.554 0.226 0.000 2.833 48 T HA 0.319 4.673 4.350 0.006 0.000 0.297 48 T C -1.107 173.686 174.700 0.155 0.000 1.015 48 T CA -0.542 61.631 62.100 0.122 0.000 0.963 48 T CB 0.556 69.467 68.868 0.072 0.000 0.955 48 T HN 0.438 nan 8.240 nan 0.000 0.449 49 L N 4.413 125.705 121.223 0.115 0.000 2.360 49 L HA 0.511 4.854 4.340 0.006 0.000 0.276 49 L C -0.188 176.707 176.870 0.042 0.000 1.121 49 L CA 0.609 55.507 54.840 0.097 0.000 0.845 49 L CB 0.441 42.522 42.059 0.037 0.000 1.143 49 L HN 0.542 nan 8.230 nan 0.000 0.452 50 T N 7.063 121.664 114.554 0.078 0.000 2.786 50 T HA 0.632 4.986 4.350 0.006 0.000 0.283 50 T C -0.548 174.198 174.700 0.076 0.000 0.992 50 T CA -0.409 61.715 62.100 0.040 0.000 0.954 50 T CB 0.935 69.815 68.868 0.020 0.000 0.934 50 T HN 0.606 nan 8.240 nan 0.000 0.440 51 L N 0.452 121.698 121.223 0.037 0.000 2.323 51 L HA 0.954 5.298 4.340 0.006 0.000 0.265 51 L C -0.425 176.468 176.870 0.038 0.000 1.012 51 L CA -1.400 53.482 54.840 0.071 0.000 0.820 51 L CB 1.274 43.346 42.059 0.021 0.000 1.334 51 L HN 0.264 nan 8.230 nan 0.000 0.427 52 R N 1.685 122.222 120.500 0.062 0.000 2.221 52 R HA 0.630 4.974 4.340 0.006 0.000 0.327 52 R C -1.044 175.277 176.300 0.034 0.000 1.033 52 R CA -0.172 55.954 56.100 0.043 0.000 0.887 52 R CB 0.605 30.941 30.300 0.060 0.000 1.057 52 R HN 0.845 nan 8.270 nan 0.000 0.455 53 K N 2.385 122.794 120.400 0.015 0.000 2.581 53 K HA 0.430 4.754 4.320 0.006 0.000 0.249 53 K C -0.481 176.123 176.600 0.007 0.000 0.966 53 K CA 0.008 56.301 56.287 0.010 0.000 0.811 53 K CB 1.379 33.876 32.500 -0.006 0.000 1.223 53 K HN 0.658 nan 8.250 nan 0.000 0.438 54 G N 2.773 111.580 108.800 0.013 0.000 2.273 54 G HA2 -0.173 3.791 3.960 0.006 0.000 0.280 54 G HA3 -0.173 3.791 3.960 0.006 0.000 0.280 54 G C 0.787 175.691 174.900 0.007 0.000 1.047 54 G CA 0.628 45.733 45.100 0.009 0.000 0.869 54 G HN 1.645 nan 8.290 nan 0.000 0.502 55 G N -1.660 107.147 108.800 0.010 0.000 2.175 55 G HA2 -0.339 3.625 3.960 0.006 0.000 0.265 55 G HA3 -0.339 3.625 3.960 0.006 0.000 0.265 55 G C 0.272 175.172 174.900 0.000 0.000 0.979 55 G CA 0.869 45.972 45.100 0.006 0.000 0.663 55 G HN 1.046 nan 8.290 nan 0.000 0.533 56 N N -0.239 118.461 118.700 -0.000 0.000 2.453 56 N HA 0.417 5.161 4.740 0.006 0.000 0.290 56 N C -1.039 174.467 175.510 -0.007 0.000 1.250 56 N CA -0.789 52.258 53.050 -0.006 0.000 0.815 56 N CB 1.034 39.516 38.487 -0.008 0.000 1.381 56 N HN 0.088 nan 8.380 nan 0.000 0.510 57 N N 1.141 119.833 118.700 -0.012 0.000 2.408 57 N HA 0.252 4.995 4.740 0.006 0.000 0.280 57 N C -0.824 174.674 175.510 -0.021 0.000 1.002 57 N CA -0.302 52.740 53.050 -0.014 0.000 0.907 57 N CB 1.353 39.829 38.487 -0.019 0.000 1.161 57 N HN 0.178 nan 8.380 nan 0.000 0.488 58 K N 2.382 122.766 120.400 -0.027 0.000 2.293 58 K HA 0.396 4.720 4.320 0.006 0.000 0.267 58 K C -0.526 176.040 176.600 -0.056 0.000 1.010 58 K CA -0.722 55.538 56.287 -0.046 0.000 0.875 58 K CB 1.339 33.800 32.500 -0.064 0.000 1.106 58 K HN 0.308 nan 8.250 nan 0.000 0.450 59 L N 4.043 125.236 121.223 -0.051 0.000 2.289 59 L HA 0.512 4.856 4.340 0.006 0.000 0.285 59 L C -0.029 176.796 176.870 -0.076 0.000 1.049 59 L CA -0.212 54.601 54.840 -0.046 0.000 0.804 59 L CB 0.747 42.793 42.059 -0.022 0.000 1.195 59 L HN 0.467 nan 8.230 nan 0.000 0.428 60 I N 3.783 124.295 120.570 -0.097 0.000 2.468 60 I HA 0.288 4.462 4.170 0.006 0.000 0.285 60 I C -0.299 175.763 176.117 -0.091 0.000 1.039 60 I CA -0.893 60.309 61.300 -0.164 0.000 1.074 60 I CB 1.402 39.176 38.000 -0.377 0.000 1.228 60 I HN 0.359 nan 8.210 nan 0.000 0.436 61 K N 6.412 126.755 120.400 -0.095 0.000 2.401 61 K HA 0.433 4.757 4.320 0.006 0.000 0.278 61 K C -0.444 176.029 176.600 -0.212 0.000 1.018 61 K CA 0.049 56.203 56.287 -0.221 0.000 0.981 61 K CB 0.918 33.163 32.500 -0.425 0.000 0.933 61 K HN 0.522 nan 8.250 nan 0.000 0.477 62 I N 4.238 124.698 120.570 -0.182 0.000 2.362 62 I HA 0.259 4.432 4.170 0.006 0.000 0.289 62 I C -0.229 175.774 176.117 -0.189 0.000 0.994 62 I CA -0.743 60.535 61.300 -0.036 0.000 1.158 62 I CB 0.673 38.780 38.000 0.179 0.000 1.315 62 I HN 0.283 nan 8.210 nan 0.000 0.451 63 F N 4.267 124.304 119.950 0.144 0.000 2.397 63 F HA 0.379 4.909 4.527 0.005 0.000 0.331 63 F C 0.469 176.355 175.800 0.143 0.000 1.090 63 F CA -0.417 57.634 58.000 0.085 0.000 1.065 63 F CB 0.986 39.986 39.000 -0.001 0.000 1.184 63 F HN 0.437 nan 8.300 nan 0.000 0.499 64 H N 3.792 122.921 119.070 0.099 0.000 2.860 64 H HA 0.551 5.112 4.556 0.007 0.000 0.312 64 H C -1.078 174.170 175.328 -0.133 0.000 0.995 64 H CA -0.826 55.096 56.048 -0.209 0.000 1.311 64 H CB 0.650 30.258 29.762 -0.258 0.000 1.478 64 H HN 0.707 nan 8.280 nan 0.000 0.508 65 R N 3.560 123.928 120.500 -0.220 0.000 2.604 65 R HA 0.105 4.449 4.340 0.006 0.000 0.281 65 R C -0.812 175.357 176.300 -0.219 0.000 1.020 65 R CA -0.852 55.102 56.100 -0.244 0.000 0.899 65 R CB 1.490 31.722 30.300 -0.114 0.000 1.205 65 R HN 0.805 nan 8.270 nan 0.000 0.450 66 D N 1.495 121.761 120.400 -0.224 0.000 2.772 66 D HA -0.171 4.473 4.640 0.006 0.000 0.233 66 D C 0.736 176.981 176.300 -0.091 0.000 1.143 66 D CA 2.078 55.999 54.000 -0.130 0.000 0.700 66 D CB -0.870 39.883 40.800 -0.079 0.000 1.076 66 D HN 1.036 nan 8.370 nan 0.000 0.430 67 G N -0.690 108.038 108.800 -0.120 0.000 2.148 67 G HA2 -0.351 3.613 3.960 0.006 0.000 0.254 67 G HA3 -0.351 3.613 3.960 0.006 0.000 0.254 67 G C 0.255 175.193 174.900 0.062 0.000 0.981 67 G CA 0.837 45.960 45.100 0.038 0.000 0.670 67 G HN 0.629 nan 8.290 nan 0.000 0.528 68 K N -1.080 119.316 120.400 -0.007 0.000 2.340 68 K HA 0.768 5.091 4.320 0.006 0.000 0.244 68 K C -0.941 175.637 176.600 -0.035 0.000 0.973 68 K CA -0.924 55.391 56.287 0.047 0.000 0.828 68 K CB 1.660 34.189 32.500 0.048 0.000 1.226 68 K HN 0.140 nan 8.250 nan 0.000 0.437 69 Y N -0.548 119.871 120.300 0.199 0.000 2.499 69 Y HA 0.752 5.307 4.550 0.008 0.000 0.347 69 Y C 0.510 176.504 175.900 0.157 0.000 0.987 69 Y CA -0.540 57.661 58.100 0.168 0.000 1.044 69 Y CB 2.816 41.319 38.460 0.071 0.000 1.245 69 Y HN 0.772 nan 8.280 nan 0.000 0.461 70 G N 0.250 109.187 108.800 0.227 0.000 2.342 70 G HA2 0.210 4.174 3.960 0.006 0.000 0.297 70 G HA3 0.210 4.174 3.960 0.006 0.000 0.297 70 G C -0.890 173.998 174.900 -0.019 0.000 1.313 70 G CA -0.818 44.293 45.100 0.020 0.000 0.830 70 G HN 0.500 nan 8.290 nan 0.000 0.506 71 F N 0.956 120.943 119.950 0.061 0.000 2.569 71 F HA 0.355 4.887 4.527 0.008 0.000 0.295 71 F C 1.548 177.450 175.800 0.171 0.000 1.115 71 F CA 0.725 58.704 58.000 -0.035 0.000 1.450 71 F CB 0.662 39.326 39.000 -0.560 0.000 1.107 71 F HN 0.573 nan 8.300 nan 0.000 0.563 72 S N -1.882 114.012 115.700 0.324 0.000 2.587 72 S HA 0.214 4.688 4.470 0.006 0.000 0.269 72 S C -1.529 173.156 174.600 0.142 0.000 1.154 72 S CA -1.325 56.997 58.200 0.203 0.000 0.824 72 S CB 1.560 64.906 63.200 0.244 0.000 1.118 72 S HN -0.115 nan 8.310 nan 0.000 0.462 73 D N 2.991 123.410 120.400 0.032 0.000 2.455 73 D HA 0.295 4.939 4.640 0.006 0.000 0.241 73 D C -1.712 174.628 176.300 0.067 0.000 1.138 73 D CA 0.073 54.087 54.000 0.024 0.000 0.877 73 D CB 0.360 41.142 40.800 -0.029 0.000 1.187 73 D HN 0.506 nan 8.370 nan 0.000 0.451 74 P HA 0.208 nan 4.420 nan 0.000 0.279 74 P C -0.468 176.875 177.300 0.071 0.000 1.239 74 P CA -0.418 62.705 63.100 0.038 0.000 0.789 74 P CB 0.945 32.655 31.700 0.016 0.000 0.933 75 L N 2.761 124.022 121.223 0.062 0.000 2.278 75 L HA 0.243 4.587 4.340 0.006 0.000 0.287 75 L C 1.351 178.259 176.870 0.065 0.000 1.072 75 L CA -0.087 54.819 54.840 0.109 0.000 0.819 75 L CB 0.579 42.703 42.059 0.108 0.000 1.176 75 L HN 0.555 nan 8.230 nan 0.000 0.435 76 T N -1.779 112.789 114.554 0.023 0.000 3.091 76 T HA 0.306 4.659 4.350 0.006 0.000 0.277 76 T C 0.084 174.594 174.700 -0.316 0.000 0.996 76 T CA -0.261 61.742 62.100 -0.162 0.000 0.897 76 T CB -0.125 68.576 68.868 -0.277 0.000 1.109 76 T HN 0.085 nan 8.240 nan 0.000 0.534 77 F N 2.435 122.415 119.950 0.049 0.000 2.399 77 F HA 0.497 5.024 4.527 0.001 0.000 0.334 77 F C 1.738 177.626 175.800 0.146 0.000 1.097 77 F CA -0.906 57.124 58.000 0.049 0.000 1.076 77 F CB 1.861 40.852 39.000 -0.014 0.000 1.162 77 F HN 0.117 nan 8.300 nan 0.000 0.495 78 S N -0.376 115.486 115.700 0.270 0.000 2.496 78 S HA 0.145 4.618 4.470 0.006 0.000 0.224 78 S C 0.318 175.066 174.600 0.246 0.000 0.996 78 S CA 0.436 58.780 58.200 0.239 0.000 0.927 78 S CB -0.383 62.896 63.200 0.131 0.000 0.774 78 S HN 0.639 nan 8.310 nan 0.000 0.524 79 S N -1.031 114.691 115.700 0.038 0.000 2.588 79 S HA 0.517 4.991 4.470 0.006 0.000 0.269 79 S C 0.473 174.687 174.600 -0.643 0.000 1.157 79 S CA -0.371 57.545 58.200 -0.474 0.000 0.824 79 S CB 1.074 64.132 63.200 -0.236 0.000 1.126 79 S HN -0.035 nan 8.310 nan 0.000 0.464 80 V N 1.422 120.771 119.914 -0.943 0.000 2.343 80 V HA -0.132 3.992 4.120 0.006 0.000 0.247 80 V C 2.462 178.439 176.094 -0.194 0.000 1.051 80 V CA 2.072 64.043 62.300 -0.548 0.000 1.036 80 V CB -0.946 30.534 31.823 -0.571 0.000 0.654 80 V HN 0.751 nan 8.190 nan 0.000 0.451 81 V N 0.066 119.945 119.914 -0.057 0.000 2.287 81 V HA -0.337 3.787 4.120 0.006 0.000 0.248 81 V C 2.477 178.609 176.094 0.062 0.000 1.053 81 V CA 2.503 64.907 62.300 0.174 0.000 1.027 81 V CB -0.601 31.281 31.823 0.100 0.000 0.646 81 V HN 0.684 nan 8.190 nan 0.000 0.447 82 E N -0.268 119.931 120.200 -0.001 0.000 2.110 82 E HA -0.253 4.101 4.350 0.006 0.000 0.193 82 E C 2.167 178.744 176.600 -0.038 0.000 0.988 82 E CA 1.417 57.851 56.400 0.057 0.000 0.804 82 E CB -0.098 29.690 29.700 0.147 0.000 0.745 82 E HN 0.481 nan 8.360 nan 0.000 0.458 83 L N 0.853 121.906 121.223 -0.284 0.000 1.994 83 L HA -0.179 4.164 4.340 0.006 0.000 0.208 83 L C 2.130 178.770 176.870 -0.383 0.000 1.071 83 L CA 1.419 55.805 54.840 -0.756 0.000 0.745 83 L CB -0.397 41.154 42.059 -0.845 0.000 0.892 83 L HN 0.190 nan 8.230 nan 0.000 0.431 84 I N 0.350 120.729 120.570 -0.318 0.000 2.163 84 I HA -0.279 3.894 4.170 0.006 0.000 0.243 84 I C 2.247 178.227 176.117 -0.228 0.000 1.085 84 I CA 1.268 62.342 61.300 -0.377 0.000 1.347 84 I CB -1.805 35.726 38.000 -0.781 0.000 1.044 84 I HN 0.395 nan 8.210 nan 0.000 0.408 85 N N 0.090 118.733 118.700 -0.095 0.000 2.205 85 N HA -0.236 4.507 4.740 0.006 0.000 0.186 85 N C 1.908 177.395 175.510 -0.037 0.000 1.015 85 N CA 1.244 54.284 53.050 -0.017 0.000 0.862 85 N CB -0.656 37.867 38.487 0.059 0.000 0.986 85 N HN 0.553 nan 8.380 nan 0.000 0.429 86 H N -1.115 117.848 119.070 -0.180 0.000 2.387 86 H HA -0.060 4.498 4.556 0.004 0.000 0.299 86 H C 0.795 175.852 175.328 -0.452 0.000 1.090 86 H CA 1.569 57.445 56.048 -0.287 0.000 1.332 86 H CB 0.010 29.576 29.762 -0.327 0.000 1.386 86 H HN 0.262 nan 8.280 nan 0.000 0.516 87 Y N -0.303 120.021 120.300 0.041 0.000 2.468 87 Y HA 0.188 4.745 4.550 0.011 0.000 0.268 87 Y C 1.833 177.639 175.900 -0.158 0.000 1.177 87 Y CA -0.355 57.737 58.100 -0.014 0.000 1.265 87 Y CB 0.369 38.828 38.460 -0.001 0.000 1.103 87 Y HN 0.103 nan 8.280 nan 0.000 0.522 88 R N 0.039 120.472 120.500 -0.112 0.000 2.148 88 R HA -0.087 4.257 4.340 0.006 0.000 0.227 88 R C 0.526 176.770 176.300 -0.094 0.000 1.103 88 R CA 1.304 57.330 56.100 -0.124 0.000 0.983 88 R CB -0.183 30.069 30.300 -0.081 0.000 0.874 88 R HN 0.477 nan 8.270 nan 0.000 0.451 89 N N -0.343 118.290 118.700 -0.113 0.000 2.171 89 N HA -0.001 4.743 4.740 0.006 0.000 0.212 89 N C -0.726 174.718 175.510 -0.111 0.000 1.184 89 N CA -0.104 52.881 53.050 -0.108 0.000 0.888 89 N CB 0.992 39.406 38.487 -0.122 0.000 1.038 89 N HN -0.021 nan 8.380 nan 0.000 0.517 90 E N 0.349 120.492 120.200 -0.096 0.000 2.256 90 E HA 0.319 4.673 4.350 0.006 0.000 0.268 90 E C -0.987 175.721 176.600 0.181 0.000 0.877 90 E CA -0.617 55.764 56.400 -0.031 0.000 0.757 90 E CB 1.456 31.025 29.700 -0.218 0.000 1.183 90 E HN -0.073 nan 8.360 nan 0.000 0.418 91 S N 3.591 119.386 115.700 0.159 0.000 2.572 91 S HA 0.126 4.600 4.470 0.006 0.000 0.279 91 S C 0.914 175.679 174.600 0.275 0.000 1.341 91 S CA -0.270 58.028 58.200 0.164 0.000 1.043 91 S CB 0.324 63.576 63.200 0.086 0.000 0.887 91 S HN 0.675 nan 8.310 nan 0.000 0.516 92 L N 3.832 125.142 121.223 0.144 0.000 2.599 92 L HA 0.100 4.444 4.340 0.006 0.000 0.230 92 L C 2.538 179.471 176.870 0.106 0.000 1.141 92 L CA 0.547 55.430 54.840 0.073 0.000 0.877 92 L CB -0.743 41.228 42.059 -0.147 0.000 1.009 92 L HN 0.894 nan 8.230 nan 0.000 0.447 93 A N 0.974 123.839 122.820 0.076 0.000 1.997 93 A HA -0.290 4.034 4.320 0.006 0.000 0.221 93 A C 2.270 179.872 177.584 0.029 0.000 1.172 93 A CA 2.063 54.128 52.037 0.045 0.000 0.645 93 A CB -0.479 18.542 19.000 0.034 0.000 0.813 93 A HN 0.689 nan 8.150 nan 0.000 0.454 94 Q N -2.216 117.584 119.800 0.001 0.000 2.364 94 Q HA -0.180 4.164 4.340 0.006 0.000 0.209 94 Q C 1.513 177.390 176.000 -0.204 0.000 0.977 94 Q CA 1.753 57.487 55.803 -0.116 0.000 0.885 94 Q CB -0.515 28.117 28.738 -0.175 0.000 0.941 94 Q HN 0.789 nan 8.270 nan 0.000 0.464 95 Y N 0.240 120.549 120.300 0.014 0.000 2.436 95 Y HA 0.219 4.772 4.550 0.004 0.000 0.288 95 Y C 0.773 176.661 175.900 -0.020 0.000 1.112 95 Y CA 0.105 58.203 58.100 -0.004 0.000 1.220 95 Y CB 0.737 39.160 38.460 -0.061 0.000 1.073 95 Y HN 0.145 nan 8.280 nan 0.000 0.552 96 N N -0.949 117.818 118.700 0.111 0.000 2.554 96 N HA 0.127 4.871 4.740 0.006 0.000 0.271 96 N C -2.789 172.735 175.510 0.024 0.000 1.081 96 N CA -1.408 51.672 53.050 0.050 0.000 0.994 96 N CB 1.923 40.423 38.487 0.022 0.000 1.641 96 N HN -0.261 nan 8.380 nan 0.000 0.511 97 P HA -0.029 nan 4.420 nan 0.000 0.219 97 P C 0.531 177.833 177.300 0.003 0.000 1.146 97 P CA 1.281 64.387 63.100 0.010 0.000 0.808 97 P CB 0.407 32.112 31.700 0.008 0.000 0.779 98 K N -0.931 119.468 120.400 -0.003 0.000 2.525 98 K HA 0.076 4.400 4.320 0.006 0.000 0.192 98 K C 0.655 177.244 176.600 -0.018 0.000 1.029 98 K CA 0.495 56.776 56.287 -0.010 0.000 1.029 98 K CB -0.190 32.302 32.500 -0.013 0.000 0.814 98 K HN 0.198 nan 8.250 nan 0.000 0.503 99 L N 1.010 122.220 121.223 -0.020 0.000 3.100 99 L HA 0.157 4.501 4.340 0.006 0.000 0.259 99 L C -0.319 176.542 176.870 -0.016 0.000 1.316 99 L CA -0.473 54.346 54.840 -0.036 0.000 0.992 99 L CB 0.420 42.433 42.059 -0.076 0.000 1.390 99 L HN -0.076 nan 8.230 nan 0.000 0.550 100 D N 1.834 122.231 120.400 -0.003 0.000 2.545 100 D HA 0.262 4.905 4.640 0.006 0.000 0.227 100 D C -0.713 175.588 176.300 0.002 0.000 1.150 100 D CA 0.473 54.477 54.000 0.007 0.000 1.046 100 D CB 0.444 41.250 40.800 0.010 0.000 1.098 100 D HN 0.002 nan 8.370 nan 0.000 0.502 101 V N 2.392 122.304 119.914 -0.004 0.000 3.147 101 V HA 0.403 4.527 4.120 0.006 0.000 0.299 101 V C -1.225 174.855 176.094 -0.024 0.000 1.302 101 V CA -0.882 61.409 62.300 -0.016 0.000 1.015 101 V CB 2.167 33.975 31.823 -0.025 0.000 1.086 101 V HN 0.224 nan 8.190 nan 0.000 0.437 102 K N 3.727 124.101 120.400 -0.043 0.000 2.211 102 K HA 0.653 4.977 4.320 0.006 0.000 0.237 102 K C -0.971 175.543 176.600 -0.145 0.000 1.002 102 K CA -0.830 55.419 56.287 -0.062 0.000 0.885 102 K CB 1.726 34.190 32.500 -0.061 0.000 1.136 102 K HN 0.573 nan 8.250 nan 0.000 0.448 103 L N 3.886 124.965 121.223 -0.241 0.000 2.375 103 L HA 0.132 4.476 4.340 0.006 0.000 0.276 103 L C 0.795 177.531 176.870 -0.223 0.000 1.162 103 L CA -0.035 54.508 54.840 -0.495 0.000 0.991 103 L CB -0.372 41.035 42.059 -1.086 0.000 1.315 103 L HN 0.525 nan 8.230 nan 0.000 0.431 104 L N 2.335 123.488 121.223 -0.117 0.000 2.145 104 L HA 0.039 4.383 4.340 0.006 0.000 0.201 104 L C -0.151 176.535 176.870 -0.307 0.000 1.075 104 L CA 0.772 55.376 54.840 -0.394 0.000 0.773 104 L CB 0.080 41.589 42.059 -0.917 0.000 0.936 104 L HN 0.402 nan 8.230 nan 0.000 0.451 105 Y N 0.576 121.068 120.300 0.319 0.000 2.526 105 Y HA 0.367 4.921 4.550 0.007 0.000 0.328 105 Y C -2.408 173.452 175.900 -0.066 0.000 0.995 105 Y CA -3.931 54.258 58.100 0.148 0.000 1.304 105 Y CB 0.185 38.697 38.460 0.087 0.000 1.096 105 Y HN -0.108 nan 8.280 nan 0.000 0.499 106 P HA 0.088 nan 4.420 nan 0.000 0.276 106 P C -0.244 176.972 177.300 -0.140 0.000 1.230 106 P CA -0.096 62.681 63.100 -0.539 0.000 0.776 106 P CB 1.813 33.437 31.700 -0.127 0.000 0.888 107 V N 3.003 122.840 119.914 -0.128 0.000 2.381 107 V HA 0.065 4.189 4.120 0.006 0.000 0.257 107 V C 1.238 177.535 176.094 0.339 0.000 1.057 107 V CA 0.221 62.581 62.300 0.100 0.000 1.013 107 V CB -0.135 31.699 31.823 0.019 0.000 1.069 107 V HN 0.616 nan 8.190 nan 0.000 0.484 108 S N 4.470 120.302 115.700 0.220 0.000 2.513 108 S HA 0.245 4.719 4.470 0.006 0.000 0.276 108 S C 1.266 175.832 174.600 -0.057 0.000 1.254 108 S CA -0.754 57.485 58.200 0.065 0.000 1.053 108 S CB 0.697 63.934 63.200 0.063 0.000 0.958 108 S HN 0.882 nan 8.310 nan 0.000 0.491 109 K N 3.616 123.589 120.400 -0.712 0.000 2.486 109 K HA -0.041 4.283 4.320 0.006 0.000 0.194 109 K C 0.474 176.698 176.600 -0.628 0.000 1.033 109 K CA 1.062 56.686 56.287 -1.105 0.000 1.004 109 K CB -0.231 31.203 32.500 -1.776 0.000 0.798 109 K HN 0.776 nan 8.250 nan 0.000 0.495 110 Y N 1.229 121.403 120.300 -0.210 0.000 2.500 110 Y HA 0.089 4.642 4.550 0.006 0.000 0.270 110 Y C 0.931 176.798 175.900 -0.055 0.000 1.134 110 Y CA -0.502 57.523 58.100 -0.126 0.000 1.293 110 Y CB 0.478 38.869 38.460 -0.115 0.000 1.063 110 Y HN 0.109 nan 8.280 nan 0.000 0.534 111 Q N 2.377 122.232 119.800 0.091 0.000 2.553 111 Q HA 0.130 4.474 4.340 0.006 0.000 0.221 111 Q C -0.968 175.075 176.000 0.073 0.000 1.219 111 Q CA -0.160 55.694 55.803 0.086 0.000 0.955 111 Q CB 0.147 28.937 28.738 0.086 0.000 1.399 111 Q HN 0.377 nan 8.270 nan 0.000 0.551 112 Q N 2.886 122.722 119.800 0.060 0.000 2.325 112 Q HA 0.268 4.612 4.340 0.006 0.000 0.262 112 Q C -1.067 174.955 176.000 0.037 0.000 0.968 112 Q CA -0.693 55.141 55.803 0.051 0.000 0.877 112 Q CB 1.610 30.374 28.738 0.043 0.000 1.253 112 Q HN 0.547 nan 8.270 nan 0.000 0.448 113 D N 2.659 123.080 120.400 0.034 0.000 2.225 113 D HA 0.134 4.778 4.640 0.006 0.000 0.249 113 D C -0.354 175.958 176.300 0.019 0.000 1.052 113 D CA -0.268 53.746 54.000 0.023 0.000 0.909 113 D CB 1.310 42.121 40.800 0.020 0.000 1.186 113 D HN 0.365 nan 8.370 nan 0.000 0.431 114 Q N 0.738 120.546 119.800 0.014 0.000 2.347 114 Q HA 0.383 4.727 4.340 0.006 0.000 0.262 114 Q C -0.506 175.499 176.000 0.008 0.000 0.980 114 Q CA -0.766 55.043 55.803 0.011 0.000 0.867 114 Q CB 2.144 30.888 28.738 0.009 0.000 1.242 114 Q HN 0.194 nan 8.270 nan 0.000 0.453 115 V N 3.419 123.338 119.914 0.007 0.000 2.585 115 V HA 0.041 4.165 4.120 0.006 0.000 0.296 115 V C 0.254 176.350 176.094 0.004 0.000 1.035 115 V CA -0.186 62.117 62.300 0.005 0.000 1.084 115 V CB 0.921 32.747 31.823 0.004 0.000 0.953 115 V HN 0.511 nan 8.190 nan 0.000 0.483 116 V N 5.665 125.580 119.914 0.003 0.000 2.509 116 V HA 0.359 4.483 4.120 0.006 0.000 0.284 116 V C 0.181 176.276 176.094 0.001 0.000 1.047 116 V CA -0.603 61.699 62.300 0.002 0.000 0.952 116 V CB 1.271 33.094 31.823 0.001 0.000 0.988 116 V HN 0.846 nan 8.190 nan 0.000 0.469 117 K N 3.471 123.871 120.400 0.001 0.000 2.244 117 K HA 0.433 4.757 4.320 0.006 0.000 0.260 117 K C -0.384 176.216 176.600 0.001 0.000 0.951 117 K CA -0.645 55.643 56.287 0.001 0.000 0.826 117 K CB 1.369 33.869 32.500 0.001 0.000 1.108 117 K HN 0.690 nan 8.250 nan 0.000 0.433 118 E N 0.000 120.200 120.200 0.000 0.000 2.725 118 E HA 0.000 4.354 4.350 0.006 0.000 0.291 118 E CA 0.000 56.400 56.400 0.000 0.000 0.976 118 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440