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 3g71_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.829 122.236 120.400 0.012 0.000 2.339 2 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 2 K C 1.001 177.607 176.600 0.011 0.000 1.050 2 K CA -0.248 56.048 56.287 0.016 0.000 0.956 2 K CB 1.265 33.782 32.500 0.029 0.000 0.990 2 K HN 0.674 nan 8.250 nan 0.000 0.475 3 T N 1.383 115.942 114.554 0.008 0.000 3.054 3 T HA -0.064 4.286 4.350 -0.000 0.000 0.259 3 T C 0.614 175.318 174.700 0.008 0.000 1.092 3 T CA 0.309 62.413 62.100 0.006 0.000 1.121 3 T CB -0.042 68.828 68.868 0.003 0.000 0.912 3 T HN 0.421 nan 8.240 nan 0.000 0.489 4 N N 1.851 120.558 118.700 0.011 0.000 2.452 4 N HA 0.127 4.867 4.740 -0.000 0.000 0.266 4 N C -2.079 173.437 175.510 0.010 0.000 1.175 4 N CA -1.736 51.322 53.050 0.012 0.000 0.945 4 N CB 1.726 40.224 38.487 0.017 0.000 1.063 4 N HN 0.079 nan 8.380 nan 0.000 0.472 5 P HA 0.033 nan 4.420 nan 0.000 0.222 5 P C 0.918 178.220 177.300 0.003 0.000 1.153 5 P CA 0.997 64.100 63.100 0.004 0.000 0.798 5 P CB 0.398 32.100 31.700 0.003 0.000 0.796 6 R N -0.899 119.603 120.500 0.004 0.000 2.090 6 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 6 R C 2.082 178.381 176.300 -0.001 0.000 1.110 6 R CA 0.849 56.950 56.100 0.001 0.000 0.973 6 R CB -1.178 29.124 30.300 0.003 0.000 0.869 6 R HN 0.185 nan 8.270 nan 0.000 0.440 7 L N 0.762 121.989 121.223 0.006 0.000 2.109 7 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 7 L C 1.953 178.827 176.870 0.007 0.000 1.086 7 L CA 1.667 56.512 54.840 0.009 0.000 0.760 7 L CB -0.216 41.860 42.059 0.027 0.000 0.910 7 L HN -0.043 nan 8.230 nan 0.000 0.437 8 S N -0.939 114.766 115.700 0.008 0.000 2.368 8 S HA -0.133 4.336 4.470 -0.000 0.000 0.224 8 S C 1.980 176.580 174.600 -0.001 0.000 1.029 8 S CA 1.378 59.582 58.200 0.007 0.000 0.988 8 S CB -0.247 62.957 63.200 0.007 0.000 0.838 8 S HN 0.557 nan 8.310 nan 0.000 0.462 9 S N 1.748 117.445 115.700 -0.006 0.000 2.355 9 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 9 S C 1.841 176.427 174.600 -0.023 0.000 1.031 9 S CA 0.900 59.092 58.200 -0.013 0.000 0.993 9 S CB -0.484 62.708 63.200 -0.014 0.000 0.859 9 S HN 0.383 nan 8.310 nan 0.000 0.453 10 L N 2.134 123.342 121.223 -0.025 0.000 2.042 10 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 10 L C 1.887 178.735 176.870 -0.037 0.000 1.076 10 L CA 1.641 56.457 54.840 -0.040 0.000 0.749 10 L CB -0.620 41.416 42.059 -0.038 0.000 0.893 10 L HN 0.285 nan 8.230 nan 0.000 0.432 11 I N -0.389 120.171 120.570 -0.017 0.000 2.286 11 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 11 I C 2.553 178.668 176.117 -0.003 0.000 1.115 11 I CA 1.092 62.390 61.300 -0.004 0.000 1.392 11 I CB -0.588 37.416 38.000 0.007 0.000 1.065 11 I HN 0.394 nan 8.210 nan 0.000 0.418 12 A N 0.376 123.191 122.820 -0.008 0.000 1.930 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 12 A C 1.899 179.473 177.584 -0.017 0.000 1.175 12 A CA 1.801 53.834 52.037 -0.007 0.000 0.627 12 A CB -0.441 18.554 19.000 -0.008 0.000 0.815 12 A HN 0.318 nan 8.150 nan 0.000 0.443 13 D N -0.093 120.286 120.400 -0.036 0.000 2.183 13 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 13 D C 1.847 178.099 176.300 -0.081 0.000 0.969 13 D CA 0.702 54.664 54.000 -0.062 0.000 0.842 13 D CB -0.226 40.524 40.800 -0.084 0.000 0.957 13 D HN 0.434 nan 8.370 nan 0.000 0.484 14 L N 0.377 121.564 121.223 -0.060 0.000 2.156 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 14 L C 2.285 179.190 176.870 0.059 0.000 1.095 14 L CA 1.001 55.827 54.840 -0.022 0.000 0.770 14 L CB -0.034 42.045 42.059 0.033 0.000 0.914 14 L HN -0.070 nan 8.230 nan 0.000 0.439 15 K N -0.897 119.525 120.400 0.037 0.000 2.031 15 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 15 K C 2.374 178.999 176.600 0.041 0.000 1.049 15 K CA 1.391 57.706 56.287 0.046 0.000 0.939 15 K CB -0.211 32.306 32.500 0.028 0.000 0.717 15 K HN 0.058 nan 8.250 nan 0.000 0.438 16 S N 0.623 116.333 115.700 0.017 0.000 2.383 16 S HA -0.151 4.318 4.470 -0.000 0.000 0.229 16 S C 1.960 176.575 174.600 0.024 0.000 1.030 16 S CA 1.308 59.516 58.200 0.012 0.000 1.002 16 S CB -0.146 63.050 63.200 -0.007 0.000 0.829 16 S HN 0.376 nan 8.310 nan 0.000 0.467 17 A N 0.507 123.342 122.820 0.025 0.000 2.016 17 A HA 0.453 4.773 4.320 -0.000 0.000 0.217 17 A C 2.302 179.986 177.584 0.167 0.000 1.162 17 A CA 1.312 53.385 52.037 0.060 0.000 0.662 17 A CB -0.896 18.077 19.000 -0.045 0.000 0.812 17 A HN 0.681 nan 8.150 nan 0.000 0.450 18 A N -0.206 122.714 122.820 0.167 0.000 2.016 18 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 18 A C 2.212 179.848 177.584 0.086 0.000 1.162 18 A CA 1.205 53.336 52.037 0.156 0.000 0.662 18 A CB -0.225 18.858 19.000 0.138 0.000 0.812 18 A HN 0.520 nan 8.150 nan 0.000 0.450 19 R N -0.765 119.774 120.500 0.066 0.000 2.075 19 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 19 R C 2.467 178.790 176.300 0.038 0.000 1.118 19 R CA 1.288 57.413 56.100 0.042 0.000 0.986 19 R CB -0.286 30.033 30.300 0.032 0.000 0.884 19 R HN 0.421 nan 8.270 nan 0.000 0.439 20 S N 0.540 116.264 115.700 0.040 0.000 2.345 20 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 20 S C 1.092 175.717 174.600 0.041 0.000 1.031 20 S CA 0.854 59.075 58.200 0.034 0.000 0.996 20 S CB 0.024 63.241 63.200 0.027 0.000 0.882 20 S HN 0.152 nan 8.310 nan 0.000 0.445 21 S N 0.063 115.800 115.700 0.061 0.000 2.671 21 S HA 0.477 4.947 4.470 -0.000 0.000 0.272 21 S C 1.356 175.994 174.600 0.063 0.000 1.174 21 S CA -0.262 57.980 58.200 0.070 0.000 1.004 21 S CB 0.642 63.904 63.200 0.104 0.000 1.077 21 S HN 0.459 nan 8.310 nan 0.000 0.553 22 G N -0.072 108.760 108.800 0.053 0.000 3.124 22 G HA2 0.331 4.291 3.960 -0.000 0.000 0.212 22 G HA3 0.331 4.291 3.960 -0.000 0.000 0.212 22 G C 0.536 175.440 174.900 0.007 0.000 1.181 22 G CA -0.150 44.965 45.100 0.024 0.000 0.803 22 G HN 0.745 nan 8.290 nan 0.000 0.529 23 G N -0.339 108.488 108.800 0.046 0.000 2.343 23 G HA2 0.442 4.402 3.960 -0.000 0.000 0.254 23 G HA3 0.442 4.402 3.960 -0.000 0.000 0.254 23 G C 0.670 175.541 174.900 -0.049 0.000 1.277 23 G CA 0.358 45.446 45.100 -0.019 0.000 0.909 23 G HN 0.411 nan 8.290 nan 0.000 0.502 24 A N 1.937 124.676 122.820 -0.136 0.000 2.508 24 A HA 0.392 4.712 4.320 -0.000 0.000 0.257 24 A C 1.728 179.222 177.584 -0.149 0.000 1.226 24 A CA 0.736 52.711 52.037 -0.103 0.000 0.947 24 A CB 0.325 19.270 19.000 -0.092 0.000 1.079 24 A HN 0.986 nan 8.150 nan 0.000 0.531 25 V N -4.971 114.773 119.914 -0.283 0.000 2.788 25 V HA 0.022 4.142 4.120 -0.000 0.000 0.241 25 V C 1.978 177.969 176.094 -0.171 0.000 1.083 25 V CA 0.501 62.599 62.300 -0.336 0.000 1.103 25 V CB -1.537 29.904 31.823 -0.636 0.000 0.800 25 V HN 0.640 nan 8.190 nan 0.000 0.476 26 W N 2.081 123.372 121.300 -0.016 0.000 2.374 26 W HA 0.125 4.785 4.660 -0.000 0.000 0.288 26 W C 2.440 178.948 176.519 -0.018 0.000 1.218 26 W CA 0.661 57.996 57.345 -0.016 0.000 1.245 26 W CB -0.392 29.061 29.460 -0.011 0.000 1.126 26 W HN 0.364 nan 8.180 nan 0.000 0.545 27 G N -0.817 108.088 108.800 0.176 0.000 2.683 27 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 27 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 27 G C 0.775 175.707 174.900 0.054 0.000 1.142 27 G CA 0.935 46.094 45.100 0.098 0.000 0.793 27 G HN 0.229 nan 8.290 nan 0.000 0.534 28 D N -0.578 119.842 120.400 0.033 0.000 2.240 28 D HA -0.002 4.638 4.640 -0.000 0.000 0.206 28 D C 2.416 178.724 176.300 0.013 0.000 0.963 28 D CA 0.239 54.241 54.000 0.003 0.000 0.863 28 D CB 0.335 41.114 40.800 -0.035 0.000 0.973 28 D HN 0.072 nan 8.370 nan 0.000 0.501 29 V N 0.364 120.304 119.914 0.044 0.000 2.719 29 V HA 0.010 4.130 4.120 -0.000 0.000 0.252 29 V C 2.318 178.430 176.094 0.031 0.000 1.065 29 V CA 1.354 63.682 62.300 0.047 0.000 1.086 29 V CB -0.163 31.739 31.823 0.131 0.000 0.700 29 V HN 0.282 nan 8.190 nan 0.000 0.467 30 A N -0.282 122.571 122.820 0.056 0.000 1.968 30 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 30 A C 2.138 179.737 177.584 0.024 0.000 1.169 30 A CA 1.521 53.581 52.037 0.037 0.000 0.638 30 A CB -0.320 18.712 19.000 0.052 0.000 0.812 30 A HN 0.582 nan 8.150 nan 0.000 0.446 31 E N -1.014 119.201 120.200 0.025 0.000 2.152 31 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 31 E C 2.210 178.826 176.600 0.028 0.000 0.983 31 E CA 0.984 57.399 56.400 0.024 0.000 0.818 31 E CB -0.027 29.683 29.700 0.018 0.000 0.758 31 E HN 0.419 nan 8.360 nan 0.000 0.467 32 R N 0.849 121.356 120.500 0.012 0.000 2.161 32 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 32 R C 1.831 178.136 176.300 0.009 0.000 1.055 32 R CA 0.803 56.913 56.100 0.017 0.000 0.996 32 R CB -0.242 30.050 30.300 -0.014 0.000 0.901 32 R HN 0.152 nan 8.270 nan 0.000 0.456 33 L N -0.024 121.162 121.223 -0.063 0.000 2.240 33 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 33 L C 1.780 178.744 176.870 0.157 0.000 1.106 33 L CA 1.152 55.925 54.840 -0.112 0.000 0.793 33 L CB -0.258 41.720 42.059 -0.136 0.000 0.927 33 L HN 0.277 nan 8.230 nan 0.000 0.446 34 E N -0.028 120.233 120.200 0.101 0.000 2.285 34 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 34 E C 0.532 177.193 176.600 0.102 0.000 0.997 34 E CA 0.319 56.773 56.400 0.090 0.000 0.845 34 E CB 0.308 30.038 29.700 0.051 0.000 0.782 34 E HN 0.372 nan 8.360 nan 0.000 0.491 35 K N 1.280 121.760 120.400 0.134 0.000 2.180 35 K HA 0.146 4.466 4.320 -0.000 0.000 0.251 35 K C -2.475 174.158 176.600 0.056 0.000 1.014 35 K CA -1.811 54.533 56.287 0.095 0.000 0.913 35 K CB 0.240 32.800 32.500 0.101 0.000 1.008 35 K HN -0.195 nan 8.250 nan 0.000 0.490 36 P HA -0.050 nan 4.420 nan 0.000 0.267 36 P C 0.031 177.097 177.300 -0.390 0.000 1.201 36 P CA 0.368 63.381 63.100 -0.145 0.000 0.775 36 P CB 0.469 32.118 31.700 -0.086 0.000 0.854 37 R N 2.268 122.489 120.500 -0.466 0.000 2.139 37 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 37 R C 2.193 178.276 176.300 -0.361 0.000 1.145 37 R CA 1.724 57.443 56.100 -0.636 0.000 0.976 37 R CB -0.404 29.720 30.300 -0.295 0.000 0.866 37 R HN 0.569 nan 8.270 nan 0.000 0.449 38 R N 0.334 120.720 120.500 -0.191 0.000 2.189 38 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 38 R C 1.792 178.066 176.300 -0.044 0.000 1.092 38 R CA 1.723 57.771 56.100 -0.087 0.000 0.989 38 R CB -0.669 29.597 30.300 -0.056 0.000 0.876 38 R HN 0.173 nan 8.270 nan 0.000 0.457 39 T N -2.360 112.166 114.554 -0.047 0.000 3.113 39 T HA 0.021 4.371 4.350 -0.000 0.000 0.256 39 T C 0.512 175.295 174.700 0.138 0.000 1.131 39 T CA -0.075 62.047 62.100 0.036 0.000 1.074 39 T CB -0.444 68.452 68.868 0.046 0.000 0.944 39 T HN 0.362 nan 8.240 nan 0.000 0.516 40 H N 1.033 120.098 119.070 -0.009 0.000 2.679 40 H HA 0.526 5.082 4.556 -0.000 0.000 0.369 40 H C 0.513 175.833 175.328 -0.014 0.000 1.178 40 H CA -0.706 55.334 56.048 -0.012 0.000 1.419 40 H CB 0.668 30.421 29.762 -0.016 0.000 1.458 40 H HN 0.391 nan 8.280 nan 0.000 0.605 41 A N 1.919 124.792 122.820 0.089 0.000 2.401 41 A HA 0.151 4.471 4.320 -0.000 0.000 0.259 41 A C -0.140 177.458 177.584 0.023 0.000 1.103 41 A CA -0.374 51.682 52.037 0.032 0.000 0.789 41 A CB 0.109 19.105 19.000 -0.006 0.000 1.035 41 A HN 0.821 nan 8.150 nan 0.000 0.491 42 E N 2.008 122.220 120.200 0.021 0.000 2.873 42 E HA 0.369 4.719 4.350 -0.000 0.000 0.232 42 E C -1.282 175.328 176.600 0.017 0.000 1.123 42 E CA -0.316 56.093 56.400 0.015 0.000 0.809 42 E CB 1.488 31.201 29.700 0.021 0.000 1.366 42 E HN 0.433 nan 8.360 nan 0.000 0.400 43 V N 2.268 122.188 119.914 0.010 0.000 2.481 43 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 43 V C 0.482 176.595 176.094 0.033 0.000 1.042 43 V CA -0.942 61.374 62.300 0.025 0.000 0.928 43 V CB 1.246 33.084 31.823 0.026 0.000 0.986 43 V HN 0.518 nan 8.190 nan 0.000 0.462 44 N N 2.212 120.936 118.700 0.041 0.000 2.448 44 N HA 0.473 5.213 4.740 -0.000 0.000 0.274 44 N C 0.988 176.528 175.510 0.050 0.000 1.239 44 N CA -0.651 52.425 53.050 0.043 0.000 0.982 44 N CB 1.622 40.130 38.487 0.035 0.000 1.199 44 N HN 0.482 nan 8.380 nan 0.000 0.576 45 L N 0.220 121.471 121.223 0.047 0.000 2.156 45 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 45 L C 2.169 179.056 176.870 0.027 0.000 1.095 45 L CA 0.920 55.788 54.840 0.046 0.000 0.770 45 L CB -0.601 41.484 42.059 0.043 0.000 0.914 45 L HN 0.647 nan 8.230 nan 0.000 0.439 46 G N -0.451 108.358 108.800 0.015 0.000 2.535 46 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 46 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 46 G C 1.763 176.648 174.900 -0.026 0.000 1.122 46 G CA 0.261 45.356 45.100 -0.008 0.000 0.769 46 G HN 0.268 nan 8.290 nan 0.000 0.549 47 R N -0.444 120.064 120.500 0.013 0.000 2.156 47 R HA 0.255 4.595 4.340 -0.000 0.000 0.207 47 R C 2.223 178.562 176.300 0.065 0.000 1.040 47 R CA 0.128 56.254 56.100 0.043 0.000 1.013 47 R CB -0.070 30.298 30.300 0.113 0.000 0.931 47 R HN 0.396 nan 8.270 nan 0.000 0.465 48 I N 0.579 121.185 120.570 0.060 0.000 2.617 48 I HA -0.126 4.044 4.170 -0.000 0.000 0.256 48 I C 2.001 178.137 176.117 0.033 0.000 1.167 48 I CA 0.809 62.153 61.300 0.072 0.000 1.469 48 I CB -0.037 38.010 38.000 0.078 0.000 1.098 48 I HN 0.146 nan 8.210 nan 0.000 0.436 49 E N 1.402 121.599 120.200 -0.006 0.000 2.216 49 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 49 E C 2.206 178.752 176.600 -0.090 0.000 0.988 49 E CA 1.101 57.482 56.400 -0.032 0.000 0.834 49 E CB -0.027 29.655 29.700 -0.031 0.000 0.772 49 E HN 0.241 nan 8.360 nan 0.000 0.479 50 R N -1.436 118.953 120.500 -0.185 0.000 2.100 50 R HA -0.001 4.339 4.340 -0.000 0.000 0.220 50 R C 1.155 177.191 176.300 -0.440 0.000 1.091 50 R CA 1.168 57.024 56.100 -0.406 0.000 0.986 50 R CB 0.013 29.888 30.300 -0.709 0.000 0.888 50 R HN 0.305 nan 8.270 nan 0.000 0.444 51 Y N -1.070 119.237 120.300 0.012 0.000 2.430 51 Y HA 0.424 4.974 4.550 -0.000 0.000 0.248 51 Y C 0.498 176.406 175.900 0.012 0.000 1.108 51 Y CA -0.508 57.599 58.100 0.010 0.000 1.264 51 Y CB 0.839 39.304 38.460 0.008 0.000 1.172 51 Y HN 0.033 nan 8.280 nan 0.000 0.520 52 A N 1.337 124.235 122.820 0.131 0.000 2.293 52 A HA 0.609 4.929 4.320 -0.000 0.000 0.302 52 A C -0.293 177.327 177.584 0.061 0.000 1.119 52 A CA -0.466 51.627 52.037 0.093 0.000 0.823 52 A CB 0.520 19.568 19.000 0.080 0.000 1.097 52 A HN 0.384 nan 8.150 nan 0.000 0.491 53 Q N 0.669 120.502 119.800 0.055 0.000 2.433 53 Q HA 0.596 4.936 4.340 -0.000 0.000 0.279 53 Q C -1.014 175.006 176.000 0.034 0.000 1.105 53 Q CA -0.828 54.998 55.803 0.039 0.000 0.815 53 Q CB 1.388 30.149 28.738 0.039 0.000 1.403 53 Q HN 0.668 nan 8.270 nan 0.000 0.435 54 E N 0.989 121.202 120.200 0.022 0.000 2.404 54 E HA -0.039 4.311 4.350 -0.000 0.000 0.261 54 E C -0.570 176.036 176.600 0.010 0.000 1.074 54 E CA 0.157 56.566 56.400 0.016 0.000 0.917 54 E CB 0.260 29.964 29.700 0.008 0.000 0.965 54 E HN 0.671 nan 8.360 nan 0.000 0.433 55 D N 1.440 121.843 120.400 0.005 0.000 2.837 55 D HA -0.195 4.445 4.640 -0.000 0.000 0.230 55 D C -0.513 175.785 176.300 -0.004 0.000 1.152 55 D CA 1.254 55.246 54.000 -0.012 0.000 0.736 55 D CB -0.578 40.198 40.800 -0.041 0.000 1.084 55 D HN 0.512 nan 8.370 nan 0.000 0.429 56 E N 0.364 120.584 120.200 0.033 0.000 2.302 56 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 56 E C -0.845 175.797 176.600 0.069 0.000 0.897 56 E CA -0.386 56.053 56.400 0.065 0.000 0.809 56 E CB 1.080 30.819 29.700 0.065 0.000 1.270 56 E HN -0.139 nan 8.360 nan 0.000 0.410 57 T N 2.312 116.916 114.554 0.085 0.000 2.916 57 T HA 0.123 4.473 4.350 -0.000 0.000 0.303 57 T C 0.107 174.858 174.700 0.085 0.000 1.025 57 T CA -0.244 61.913 62.100 0.096 0.000 1.142 57 T CB 0.796 69.742 68.868 0.130 0.000 0.947 57 T HN 0.196 nan 8.240 nan 0.000 0.544 58 V N 4.463 124.436 119.914 0.098 0.000 2.348 58 V HA 0.269 4.389 4.120 -0.000 0.000 0.270 58 V C 0.210 176.367 176.094 0.104 0.000 1.037 58 V CA -0.708 61.645 62.300 0.089 0.000 0.872 58 V CB 1.160 33.041 31.823 0.097 0.000 1.002 58 V HN 0.662 nan 8.190 nan 0.000 0.464 59 V N 6.214 126.174 119.914 0.075 0.000 2.370 59 V HA 0.367 4.487 4.120 -0.000 0.000 0.279 59 V C -0.027 176.093 176.094 0.043 0.000 1.029 59 V CA -0.383 61.971 62.300 0.090 0.000 0.870 59 V CB 1.931 33.814 31.823 0.100 0.000 0.984 59 V HN 0.631 nan 8.190 nan 0.000 0.451 60 V N 8.610 128.538 119.914 0.024 0.000 2.347 60 V HA 0.352 4.471 4.120 -0.000 0.000 0.280 60 V C -1.657 174.407 176.094 -0.051 0.000 1.021 60 V CA -1.385 60.900 62.300 -0.025 0.000 0.847 60 V CB 2.078 33.862 31.823 -0.065 0.000 0.990 60 V HN 0.783 nan 8.190 nan 0.000 0.444 61 P HA 0.264 nan 4.420 nan 0.000 0.235 61 P C 0.412 177.610 177.300 -0.170 0.000 1.725 61 P CA 0.531 63.575 63.100 -0.093 0.000 0.894 61 P CB 0.571 32.229 31.700 -0.071 0.000 1.704 62 G N -0.190 108.523 108.800 -0.146 0.000 2.947 62 G HA2 0.216 4.176 3.960 -0.000 0.000 0.115 62 G HA3 0.216 4.176 3.960 -0.000 0.000 0.115 62 G C -1.515 173.303 174.900 -0.138 0.000 1.214 62 G CA -0.343 44.681 45.100 -0.128 0.000 1.324 62 G HN 0.181 nan 8.290 nan 0.000 0.645 63 K N 0.143 120.479 120.400 -0.107 0.000 2.371 63 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 63 K C -1.342 175.175 176.600 -0.137 0.000 0.934 63 K CA -0.551 55.642 56.287 -0.155 0.000 0.798 63 K CB 2.498 34.952 32.500 -0.076 0.000 1.204 63 K HN 0.243 nan 8.250 nan 0.000 0.427 64 V N 5.567 125.355 119.914 -0.210 0.000 2.407 64 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 64 V C -0.071 176.044 176.094 0.036 0.000 1.037 64 V CA -0.728 61.533 62.300 -0.065 0.000 0.900 64 V CB 0.920 32.737 31.823 -0.009 0.000 0.983 64 V HN 0.649 nan 8.190 nan 0.000 0.459 65 L N 3.219 124.470 121.223 0.047 0.000 2.332 65 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 65 L C 1.334 178.244 176.870 0.066 0.000 1.016 65 L CA -0.584 54.290 54.840 0.056 0.000 0.809 65 L CB 1.267 43.348 42.059 0.036 0.000 1.280 65 L HN 0.701 nan 8.230 nan 0.000 0.447 66 G N 0.016 108.851 108.800 0.059 0.000 3.496 66 G HA2 0.109 4.069 3.960 -0.000 0.000 0.273 66 G HA3 0.109 4.069 3.960 -0.000 0.000 0.273 66 G C 0.185 175.107 174.900 0.036 0.000 1.279 66 G CA -0.053 45.078 45.100 0.051 0.000 1.041 66 G HN 0.407 nan 8.290 nan 0.000 0.539 67 S N 0.029 115.749 115.700 0.032 0.000 2.525 67 S HA 0.686 5.156 4.470 -0.000 0.000 0.278 67 S C 0.719 175.332 174.600 0.021 0.000 1.234 67 S CA 0.557 58.771 58.200 0.024 0.000 1.058 67 S CB 1.219 64.431 63.200 0.021 0.000 0.983 67 S HN 1.312 nan 8.310 nan 0.000 0.495 68 G N 1.397 110.205 108.800 0.014 0.000 2.710 68 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.668 68 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.668 68 G C -1.060 173.846 174.900 0.009 0.000 1.320 68 G CA -0.621 44.484 45.100 0.009 0.000 0.860 68 G HN 0.915 nan 8.290 nan 0.000 0.538 69 V N -0.057 119.858 119.914 0.003 0.000 2.547 69 V HA 0.763 4.883 4.120 -0.000 0.000 0.299 69 V C 0.197 176.292 176.094 0.001 0.000 1.040 69 V CA -0.701 61.600 62.300 0.002 0.000 0.913 69 V CB 1.533 33.355 31.823 -0.002 0.000 0.992 69 V HN 1.201 nan 8.190 nan 0.000 0.449 70 L N 3.529 124.755 121.223 0.006 0.000 2.349 70 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 70 L C 0.449 177.321 176.870 0.003 0.000 0.996 70 L CA 0.624 55.469 54.840 0.008 0.000 0.825 70 L CB 1.790 43.861 42.059 0.020 0.000 1.243 70 L HN 0.731 nan 8.230 nan 0.000 0.412 71 Q N 2.318 122.118 119.800 -0.000 0.000 2.431 71 Q HA 0.237 4.577 4.340 -0.000 0.000 0.244 71 Q C -0.182 175.818 176.000 0.000 0.000 0.880 71 Q CA 0.039 55.841 55.803 -0.002 0.000 0.954 71 Q CB 0.589 29.323 28.738 -0.006 0.000 1.105 71 Q HN 0.551 nan 8.270 nan 0.000 0.558 72 K N 1.947 122.349 120.400 0.003 0.000 2.436 72 K HA -0.031 4.289 4.320 -0.000 0.000 0.275 72 K C -0.485 176.121 176.600 0.010 0.000 0.999 72 K CA 0.148 56.439 56.287 0.006 0.000 0.980 72 K CB 0.383 32.889 32.500 0.010 0.000 0.919 72 K HN -0.056 nan 8.250 nan 0.000 0.484 73 D N 3.220 123.625 120.400 0.008 0.000 2.688 73 D HA 0.052 4.692 4.640 -0.000 0.000 0.228 73 D C -0.588 175.721 176.300 0.014 0.000 1.116 73 D CA -0.375 53.629 54.000 0.007 0.000 1.023 73 D CB -0.119 40.683 40.800 0.003 0.000 1.100 73 D HN 0.247 nan 8.370 nan 0.000 0.487 74 V N -0.696 119.232 119.914 0.022 0.000 2.713 74 V HA 0.609 4.729 4.120 -0.000 0.000 0.307 74 V C 0.521 176.639 176.094 0.040 0.000 1.052 74 V CA -0.759 61.562 62.300 0.035 0.000 0.967 74 V CB 1.786 33.638 31.823 0.047 0.000 1.019 74 V HN 0.087 nan 8.190 nan 0.000 0.459 75 T N 3.238 117.823 114.554 0.053 0.000 2.753 75 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 75 T C -0.258 174.504 174.700 0.104 0.000 0.981 75 T CA -0.155 61.982 62.100 0.063 0.000 0.956 75 T CB 0.853 69.757 68.868 0.060 0.000 0.936 75 T HN 0.647 nan 8.240 nan 0.000 0.463 76 V N 3.286 123.280 119.914 0.132 0.000 2.407 76 V HA 0.727 4.847 4.120 -0.000 0.000 0.278 76 V C 0.307 176.603 176.094 0.337 0.000 1.037 76 V CA -0.904 61.530 62.300 0.224 0.000 0.900 76 V CB 1.156 33.151 31.823 0.286 0.000 0.983 76 V HN 0.978 nan 8.190 nan 0.000 0.459 77 A N 4.233 127.221 122.820 0.280 0.000 2.318 77 A HA 0.976 5.296 4.320 -0.000 0.000 0.317 77 A C -0.087 177.576 177.584 0.132 0.000 1.159 77 A CA -0.023 52.179 52.037 0.275 0.000 0.799 77 A CB 1.312 20.453 19.000 0.235 0.000 1.194 77 A HN 1.410 nan 8.150 nan 0.000 0.479 78 A N 1.550 124.367 122.820 -0.005 0.000 2.588 78 A HA 0.647 4.967 4.320 -0.000 0.000 0.290 78 A C 0.510 177.949 177.584 -0.241 0.000 1.136 78 A CA -0.032 51.828 52.037 -0.295 0.000 0.681 78 A CB 0.096 18.627 19.000 -0.782 0.000 1.282 78 A HN 1.111 nan 8.150 nan 0.000 0.421 79 V N 0.103 119.880 119.914 -0.228 0.000 2.453 79 V HA 0.074 4.194 4.120 -0.000 0.000 0.247 79 V C 0.600 176.616 176.094 -0.131 0.000 1.048 79 V CA 2.064 64.283 62.300 -0.135 0.000 1.049 79 V CB -0.461 31.294 31.823 -0.114 0.000 0.672 79 V HN 0.780 nan 8.190 nan 0.000 0.457 80 D N -2.418 117.827 120.400 -0.259 0.000 2.654 80 D HA 0.403 5.043 4.640 -0.000 0.000 0.231 80 D C -1.957 174.116 176.300 -0.378 0.000 1.239 80 D CA -0.398 53.502 54.000 -0.168 0.000 0.790 80 D CB 2.533 43.305 40.800 -0.046 0.000 1.480 80 D HN 0.040 nan 8.370 nan 0.000 0.442 81 F N 0.732 120.691 119.950 0.016 0.000 2.551 81 F HA 0.289 4.816 4.527 -0.000 0.000 0.316 81 F C 0.915 176.724 175.800 0.015 0.000 1.089 81 F CA -0.695 57.315 58.000 0.017 0.000 0.915 81 F CB 1.963 40.972 39.000 0.015 0.000 1.186 81 F HN 0.089 nan 8.300 nan 0.000 0.456 82 S N 0.560 116.376 115.700 0.194 0.000 2.592 82 S HA 0.345 4.815 4.470 -0.000 0.000 0.271 82 S C 1.264 175.935 174.600 0.119 0.000 1.326 82 S CA -0.212 58.059 58.200 0.118 0.000 1.024 82 S CB 1.287 64.536 63.200 0.082 0.000 0.921 82 S HN 0.942 nan 8.310 nan 0.000 0.527 83 G N 1.203 110.049 108.800 0.077 0.000 2.503 83 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.221 83 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.221 83 G C 1.190 176.116 174.900 0.043 0.000 1.131 83 G CA 1.405 46.537 45.100 0.054 0.000 0.756 83 G HN 0.758 nan 8.290 nan 0.000 0.572 84 T N 1.120 115.702 114.554 0.046 0.000 2.942 84 T HA 0.213 4.563 4.350 -0.000 0.000 0.265 84 T C 2.799 177.526 174.700 0.046 0.000 1.062 84 T CA 1.149 63.272 62.100 0.037 0.000 1.139 84 T CB -0.203 68.686 68.868 0.033 0.000 0.883 84 T HN 0.388 nan 8.240 nan 0.000 0.468 85 A N 1.679 124.547 122.820 0.081 0.000 1.845 85 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 85 A C 2.176 179.801 177.584 0.070 0.000 1.195 85 A CA 1.836 53.941 52.037 0.114 0.000 0.616 85 A CB -0.722 18.403 19.000 0.209 0.000 0.832 85 A HN 0.543 nan 8.150 nan 0.000 0.443 86 E N -1.044 119.177 120.200 0.036 0.000 2.118 86 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 86 E C 1.966 178.505 176.600 -0.102 0.000 0.992 86 E CA 1.683 57.998 56.400 -0.142 0.000 0.804 86 E CB -0.107 29.507 29.700 -0.143 0.000 0.741 86 E HN 0.595 nan 8.360 nan 0.000 0.458 87 T N 0.335 114.865 114.554 -0.040 0.000 2.770 87 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 87 T C 1.664 176.349 174.700 -0.025 0.000 1.039 87 T CA 1.100 63.182 62.100 -0.031 0.000 1.142 87 T CB -0.040 68.821 68.868 -0.011 0.000 0.868 87 T HN 0.116 nan 8.240 nan 0.000 0.435 88 K N 0.388 120.783 120.400 -0.008 0.000 2.211 88 K HA 0.102 4.422 4.320 -0.000 0.000 0.203 88 K C 2.078 178.674 176.600 -0.007 0.000 1.050 88 K CA 0.826 57.112 56.287 -0.001 0.000 0.945 88 K CB -0.146 32.362 32.500 0.015 0.000 0.732 88 K HN 0.360 nan 8.250 nan 0.000 0.451 89 I N 0.931 121.490 120.570 -0.020 0.000 2.277 89 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 89 I C 1.398 177.485 176.117 -0.049 0.000 1.094 89 I CA 0.945 62.228 61.300 -0.028 0.000 1.393 89 I CB -0.132 37.841 38.000 -0.045 0.000 1.078 89 I HN 0.024 nan 8.210 nan 0.000 0.417 90 D N 0.699 121.054 120.400 -0.075 0.000 2.309 90 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 90 D C 2.137 178.413 176.300 -0.041 0.000 0.968 90 D CA 0.940 54.898 54.000 -0.069 0.000 0.882 90 D CB -0.104 40.647 40.800 -0.083 0.000 0.918 90 D HN 0.435 nan 8.370 nan 0.000 0.503 91 Q N -0.378 119.404 119.800 -0.030 0.000 2.083 91 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 91 Q C 1.578 177.569 176.000 -0.015 0.000 0.969 91 Q CA 1.049 56.840 55.803 -0.020 0.000 0.838 91 Q CB 0.423 29.153 28.738 -0.014 0.000 0.900 91 Q HN 0.290 nan 8.270 nan 0.000 0.436 92 V N -4.312 115.594 119.914 -0.013 0.000 2.988 92 V HA 0.658 4.778 4.120 -0.000 0.000 0.356 92 V C 0.198 176.287 176.094 -0.007 0.000 1.380 92 V CA 0.172 62.467 62.300 -0.008 0.000 1.184 92 V CB 0.369 32.190 31.823 -0.003 0.000 1.204 92 V HN 0.297 nan 8.190 nan 0.000 0.530 93 G N 0.179 108.971 108.800 -0.014 0.000 2.498 93 G HA2 0.428 4.388 3.960 -0.000 0.000 0.181 93 G HA3 0.428 4.388 3.960 -0.000 0.000 0.181 93 G C -1.656 173.227 174.900 -0.028 0.000 1.169 93 G CA -0.058 45.034 45.100 -0.012 0.000 0.992 93 G HN 0.341 nan 8.290 nan 0.000 0.490 94 E N -0.469 119.713 120.200 -0.030 0.000 2.278 94 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 94 E C -0.735 175.809 176.600 -0.093 0.000 0.890 94 E CA -0.798 55.567 56.400 -0.058 0.000 0.770 94 E CB 1.955 31.636 29.700 -0.033 0.000 1.212 94 E HN 0.892 nan 8.360 nan 0.000 0.415 95 A N 3.829 126.516 122.820 -0.222 0.000 2.260 95 A HA 0.534 4.854 4.320 -0.000 0.000 0.312 95 A C -0.774 176.596 177.584 -0.357 0.000 1.321 95 A CA -0.445 51.293 52.037 -0.497 0.000 0.928 95 A CB 0.578 19.008 19.000 -0.950 0.000 1.158 95 A HN 0.321 nan 8.150 nan 0.000 0.542 96 V N 2.718 122.582 119.914 -0.082 0.000 2.581 96 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 96 V C 0.803 177.043 176.094 0.243 0.000 1.041 96 V CA -0.313 62.019 62.300 0.052 0.000 0.907 96 V CB 1.992 33.861 31.823 0.076 0.000 0.994 96 V HN 1.052 nan 8.190 nan 0.000 0.442 97 S N 3.731 119.537 115.700 0.177 0.000 2.592 97 S HA 0.253 4.723 4.470 -0.000 0.000 0.271 97 S C 0.775 175.432 174.600 0.096 0.000 1.326 97 S CA -0.321 57.998 58.200 0.198 0.000 1.024 97 S CB 0.943 64.207 63.200 0.108 0.000 0.921 97 S HN 0.571 nan 8.310 nan 0.000 0.527 98 L N 1.677 122.931 121.223 0.051 0.000 2.275 98 L HA 0.082 4.422 4.340 -0.000 0.000 0.215 98 L C 2.237 179.021 176.870 -0.143 0.000 1.119 98 L CA 1.692 56.511 54.840 -0.035 0.000 0.790 98 L CB -0.818 41.222 42.059 -0.032 0.000 0.919 98 L HN 0.848 nan 8.230 nan 0.000 0.443 99 E N -1.118 119.027 120.200 -0.091 0.000 2.152 99 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 99 E C 2.163 178.689 176.600 -0.124 0.000 0.983 99 E CA 0.990 57.321 56.400 -0.114 0.000 0.818 99 E CB -0.023 29.641 29.700 -0.061 0.000 0.758 99 E HN 0.574 nan 8.360 nan 0.000 0.467 100 Q N -0.315 119.437 119.800 -0.079 0.000 2.096 100 Q HA 0.069 4.409 4.340 -0.000 0.000 0.197 100 Q C 2.196 178.145 176.000 -0.085 0.000 0.964 100 Q CA 1.039 56.805 55.803 -0.061 0.000 0.838 100 Q CB -0.067 28.661 28.738 -0.016 0.000 0.906 100 Q HN 0.276 nan 8.270 nan 0.000 0.444 101 A N 0.834 123.597 122.820 -0.096 0.000 2.024 101 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 101 A C 1.981 179.400 177.584 -0.275 0.000 1.164 101 A CA 1.156 53.143 52.037 -0.083 0.000 0.643 101 A CB -0.629 18.381 19.000 0.016 0.000 0.806 101 A HN 0.324 nan 8.150 nan 0.000 0.451 102 I N -1.178 119.078 120.570 -0.523 0.000 2.286 102 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 102 I C 2.535 178.490 176.117 -0.270 0.000 1.104 102 I CA 1.608 62.510 61.300 -0.663 0.000 1.397 102 I CB -0.216 37.408 38.000 -0.627 0.000 1.072 102 I HN 0.454 nan 8.210 nan 0.000 0.417 103 E N 0.794 120.894 120.200 -0.167 0.000 2.158 103 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 103 E C 1.800 178.384 176.600 -0.027 0.000 0.982 103 E CA 0.796 57.148 56.400 -0.079 0.000 0.823 103 E CB 0.188 29.850 29.700 -0.063 0.000 0.766 103 E HN 0.414 nan 8.360 nan 0.000 0.468 104 N N 0.836 119.528 118.700 -0.014 0.000 2.216 104 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 104 N C 0.405 175.963 175.510 0.080 0.000 1.017 104 N CA 0.850 53.920 53.050 0.033 0.000 0.861 104 N CB 0.011 38.524 38.487 0.043 0.000 0.986 104 N HN 0.020 nan 8.380 nan 0.000 0.428 105 N N 0.111 118.888 118.700 0.128 0.000 2.750 105 N HA 0.200 4.940 4.740 -0.000 0.000 0.253 105 N C -2.345 173.374 175.510 0.350 0.000 1.408 105 N CA -1.649 51.542 53.050 0.234 0.000 0.780 105 N CB 1.182 39.856 38.487 0.311 0.000 1.191 105 N HN -0.090 nan 8.380 nan 0.000 0.511 106 P HA -0.029 nan 4.420 nan 0.000 0.223 106 P C 0.315 177.839 177.300 0.374 0.000 1.151 106 P CA 0.931 64.177 63.100 0.244 0.000 0.787 106 P CB 0.650 32.407 31.700 0.094 0.000 0.788 107 E N -0.377 119.977 120.200 0.257 0.000 2.435 107 E HA 0.197 4.547 4.350 -0.000 0.000 0.195 107 E C 1.300 177.938 176.600 0.063 0.000 1.029 107 E CA 0.580 57.067 56.400 0.145 0.000 0.865 107 E CB -0.978 28.769 29.700 0.078 0.000 0.833 107 E HN 0.210 nan 8.360 nan 0.000 0.510 108 G N 1.502 110.380 108.800 0.131 0.000 2.338 108 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 108 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 108 G C 0.077 174.834 174.900 -0.239 0.000 1.040 108 G CA 0.466 45.392 45.100 -0.291 0.000 1.004 108 G HN 0.316 nan 8.290 nan 0.000 0.509 109 S N -0.022 115.631 115.700 -0.079 0.000 2.616 109 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 109 S C 0.605 175.173 174.600 -0.053 0.000 1.234 109 S CA -0.194 57.925 58.200 -0.135 0.000 1.028 109 S CB 1.019 64.170 63.200 -0.082 0.000 0.988 109 S HN 0.867 nan 8.310 nan 0.000 0.522 110 H N -1.665 117.380 119.070 -0.042 0.000 2.592 110 H HA -0.121 4.435 4.556 -0.000 0.000 0.323 110 H C -0.729 174.580 175.328 -0.031 0.000 1.117 110 H CA 0.722 56.754 56.048 -0.027 0.000 1.120 110 H CB -1.726 28.035 29.762 -0.003 0.000 1.561 110 H HN 0.540 nan 8.280 nan 0.000 0.409 111 V N 1.243 121.143 119.914 -0.024 0.000 2.638 111 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 111 V C -0.183 175.872 176.094 -0.065 0.000 1.052 111 V CA -0.941 61.331 62.300 -0.047 0.000 0.885 111 V CB 2.454 34.193 31.823 -0.141 0.000 0.999 111 V HN 0.414 nan 8.190 nan 0.000 0.424 112 R N 4.713 125.199 120.500 -0.022 0.000 2.294 112 R HA 0.666 5.006 4.340 -0.000 0.000 0.319 112 R C -1.408 174.878 176.300 -0.023 0.000 0.984 112 R CA -0.292 55.796 56.100 -0.021 0.000 0.861 112 R CB 1.702 32.011 30.300 0.016 0.000 1.104 112 R HN 0.547 nan 8.270 nan 0.000 0.451 113 V N 6.598 126.484 119.914 -0.046 0.000 2.385 113 V HA 0.349 4.469 4.120 -0.000 0.000 0.269 113 V C 0.026 176.103 176.094 -0.028 0.000 1.043 113 V CA -0.466 61.810 62.300 -0.040 0.000 0.906 113 V CB 0.990 32.777 31.823 -0.061 0.000 0.995 113 V HN 0.609 nan 8.190 nan 0.000 0.467 114 I N 6.419 126.987 120.570 -0.004 0.000 2.436 114 I HA 0.624 4.794 4.170 -0.000 0.000 0.289 114 I C 0.140 176.262 176.117 0.008 0.000 1.010 114 I CA -0.357 60.950 61.300 0.010 0.000 1.098 114 I CB 1.910 39.947 38.000 0.061 0.000 1.266 114 I HN 0.809 nan 8.210 nan 0.000 0.434 115 R N 0.000 120.501 120.500 0.001 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.103 56.100 0.005 0.000 0.921 115 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535