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 3cc2_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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 0.829 121.237 120.400 0.013 0.000 2.258 2 K HA 0.451 4.771 4.320 -0.000 0.000 0.264 2 K C 0.893 177.498 176.600 0.009 0.000 1.007 2 K CA -0.219 56.077 56.287 0.015 0.000 0.941 2 K CB 1.017 33.533 32.500 0.026 0.000 0.966 2 K HN 0.387 nan 8.250 nan 0.000 0.480 3 T N 0.140 114.698 114.554 0.007 0.000 2.999 3 T HA -0.024 4.326 4.350 -0.000 0.000 0.247 3 T C 0.357 175.061 174.700 0.006 0.000 1.012 3 T CA 0.073 62.175 62.100 0.004 0.000 1.048 3 T CB 0.057 68.925 68.868 0.000 0.000 1.020 3 T HN 0.434 nan 8.240 nan 0.000 0.478 4 N N 2.348 121.053 118.700 0.009 0.000 2.420 4 N HA 0.148 4.888 4.740 -0.000 0.000 0.262 4 N C -2.141 173.375 175.510 0.010 0.000 1.144 4 N CA -1.763 51.293 53.050 0.010 0.000 0.952 4 N CB 1.706 40.202 38.487 0.014 0.000 1.081 4 N HN 0.043 nan 8.380 nan 0.000 0.480 5 P HA -0.018 nan 4.420 nan 0.000 0.221 5 P C 0.890 178.192 177.300 0.004 0.000 1.150 5 P CA 1.092 64.195 63.100 0.005 0.000 0.800 5 P CB 0.383 32.085 31.700 0.003 0.000 0.787 6 R N -0.825 119.678 120.500 0.005 0.000 2.062 6 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 6 R C 2.155 178.457 176.300 0.003 0.000 1.128 6 R CA 0.908 57.010 56.100 0.003 0.000 0.960 6 R CB -1.412 28.891 30.300 0.005 0.000 0.855 6 R HN 0.175 nan 8.270 nan 0.000 0.432 7 L N 0.884 122.113 121.223 0.011 0.000 2.131 7 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 7 L C 2.323 179.200 176.870 0.012 0.000 1.092 7 L CA 1.715 56.565 54.840 0.016 0.000 0.759 7 L CB -0.514 41.566 42.059 0.035 0.000 0.903 7 L HN 0.021 nan 8.230 nan 0.000 0.435 8 S N -1.545 114.162 115.700 0.011 0.000 2.383 8 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 8 S C 2.062 176.662 174.600 0.000 0.000 1.026 8 S CA 1.477 59.682 58.200 0.009 0.000 0.981 8 S CB -0.258 62.947 63.200 0.008 0.000 0.818 8 S HN 0.652 nan 8.310 nan 0.000 0.472 9 S N 1.363 117.060 115.700 -0.005 0.000 2.387 9 S HA 0.005 4.475 4.470 -0.000 0.000 0.226 9 S C 1.680 176.267 174.600 -0.023 0.000 1.026 9 S CA 0.995 59.188 58.200 -0.013 0.000 0.972 9 S CB -0.475 62.717 63.200 -0.013 0.000 0.814 9 S HN 0.477 nan 8.310 nan 0.000 0.477 10 L N 2.404 123.613 121.223 -0.025 0.000 1.989 10 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 10 L C 1.898 178.744 176.870 -0.040 0.000 1.071 10 L CA 1.695 56.510 54.840 -0.042 0.000 0.749 10 L CB -0.776 41.261 42.059 -0.036 0.000 0.890 10 L HN 0.285 nan 8.230 nan 0.000 0.431 11 I N -0.252 120.306 120.570 -0.020 0.000 2.194 11 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 11 I C 2.558 178.671 176.117 -0.007 0.000 1.093 11 I CA 1.383 62.678 61.300 -0.009 0.000 1.355 11 I CB -0.664 37.338 38.000 0.004 0.000 1.046 11 I HN 0.427 nan 8.210 nan 0.000 0.413 12 A N 0.185 122.999 122.820 -0.010 0.000 1.930 12 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 12 A C 1.919 179.492 177.584 -0.018 0.000 1.175 12 A CA 1.799 53.831 52.037 -0.008 0.000 0.627 12 A CB -0.446 18.549 19.000 -0.007 0.000 0.815 12 A HN 0.346 nan 8.150 nan 0.000 0.443 13 D N 0.011 120.389 120.400 -0.038 0.000 2.149 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 13 D C 1.914 178.164 176.300 -0.082 0.000 0.972 13 D CA 0.768 54.730 54.000 -0.063 0.000 0.835 13 D CB -0.276 40.473 40.800 -0.086 0.000 0.966 13 D HN 0.433 nan 8.370 nan 0.000 0.476 14 L N 0.605 121.785 121.223 -0.073 0.000 2.083 14 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 14 L C 2.363 179.264 176.870 0.051 0.000 1.083 14 L CA 1.203 56.017 54.840 -0.043 0.000 0.752 14 L CB -0.134 41.932 42.059 0.011 0.000 0.899 14 L HN -0.042 nan 8.230 nan 0.000 0.433 15 K N -0.874 119.547 120.400 0.036 0.000 2.025 15 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 15 K C 2.372 178.999 176.600 0.046 0.000 1.049 15 K CA 1.518 57.834 56.287 0.049 0.000 0.933 15 K CB -0.315 32.202 32.500 0.029 0.000 0.714 15 K HN 0.075 nan 8.250 nan 0.000 0.438 16 S N 0.573 116.285 115.700 0.021 0.000 2.387 16 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 16 S C 1.979 176.599 174.600 0.032 0.000 1.035 16 S CA 1.408 59.618 58.200 0.017 0.000 1.014 16 S CB -0.190 63.008 63.200 -0.003 0.000 0.836 16 S HN 0.395 nan 8.310 nan 0.000 0.466 17 A N 0.746 123.588 122.820 0.036 0.000 1.930 17 A HA 0.389 4.709 4.320 -0.000 0.000 0.215 17 A C 2.382 180.077 177.584 0.185 0.000 1.176 17 A CA 1.444 53.531 52.037 0.082 0.000 0.632 17 A CB -1.110 17.885 19.000 -0.008 0.000 0.819 17 A HN 0.704 nan 8.150 nan 0.000 0.445 18 A N -0.240 122.699 122.820 0.198 0.000 2.015 18 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 18 A C 2.229 179.869 177.584 0.093 0.000 1.163 18 A CA 1.360 53.501 52.037 0.173 0.000 0.646 18 A CB -0.290 18.802 19.000 0.153 0.000 0.806 18 A HN 0.555 nan 8.150 nan 0.000 0.448 19 R N -0.712 119.832 120.500 0.073 0.000 2.055 19 R HA 0.036 4.376 4.340 -0.000 0.000 0.221 19 R C 2.554 178.880 176.300 0.043 0.000 1.154 19 R CA 1.324 57.452 56.100 0.047 0.000 0.975 19 R CB -0.451 29.870 30.300 0.035 0.000 0.869 19 R HN 0.434 nan 8.270 nan 0.000 0.437 20 S N 0.840 116.567 115.700 0.045 0.000 2.344 20 S HA -0.066 4.404 4.470 -0.000 0.000 0.217 20 S C 1.177 175.805 174.600 0.047 0.000 1.033 20 S CA 1.100 59.323 58.200 0.039 0.000 1.017 20 S CB -0.108 63.112 63.200 0.034 0.000 0.941 20 S HN 0.195 nan 8.310 nan 0.000 0.430 21 S N 0.183 115.924 115.700 0.069 0.000 2.652 21 S HA 0.440 4.910 4.470 -0.000 0.000 0.267 21 S C 1.586 176.225 174.600 0.066 0.000 1.201 21 S CA -0.150 58.096 58.200 0.076 0.000 0.996 21 S CB 0.411 63.681 63.200 0.117 0.000 1.054 21 S HN 0.492 nan 8.310 nan 0.000 0.561 22 G N -0.218 108.614 108.800 0.053 0.000 2.813 22 G HA2 0.279 4.239 3.960 -0.000 0.000 0.209 22 G HA3 0.279 4.239 3.960 -0.000 0.000 0.209 22 G C 0.681 175.582 174.900 0.002 0.000 1.150 22 G CA 0.076 45.189 45.100 0.022 0.000 0.785 22 G HN 0.837 nan 8.290 nan 0.000 0.535 23 G N -0.254 108.562 108.800 0.026 0.000 2.257 23 G HA2 0.373 4.333 3.960 -0.000 0.000 0.235 23 G HA3 0.373 4.333 3.960 -0.000 0.000 0.235 23 G C 0.845 175.701 174.900 -0.074 0.000 1.225 23 G CA 0.395 45.456 45.100 -0.066 0.000 0.878 23 G HN 0.545 nan 8.290 nan 0.000 0.505 24 A N 1.676 124.395 122.820 -0.168 0.000 2.226 24 A HA 0.298 4.618 4.320 -0.000 0.000 0.207 24 A C 2.266 179.756 177.584 -0.156 0.000 1.293 24 A CA 1.119 53.087 52.037 -0.115 0.000 0.968 24 A CB 0.007 18.945 19.000 -0.103 0.000 1.044 24 A HN 1.281 nan 8.150 nan 0.000 0.493 25 V N -3.253 116.467 119.914 -0.324 0.000 2.323 25 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 25 V C 2.152 178.138 176.094 -0.179 0.000 1.041 25 V CA 1.549 63.632 62.300 -0.362 0.000 1.025 25 V CB -1.714 29.714 31.823 -0.658 0.000 0.656 25 V HN 0.671 nan 8.190 nan 0.000 0.451 26 W N 1.626 122.917 121.300 -0.015 0.000 2.338 26 W HA 0.017 4.677 4.660 -0.000 0.000 0.304 26 W C 2.722 179.229 176.519 -0.021 0.000 1.212 26 W CA 0.701 58.036 57.345 -0.016 0.000 1.264 26 W CB -0.849 28.606 29.460 -0.009 0.000 1.142 26 W HN 0.363 nan 8.180 nan 0.000 0.512 27 G N -0.299 108.613 108.800 0.186 0.000 2.422 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 27 G C 0.871 175.804 174.900 0.055 0.000 1.140 27 G CA 1.456 46.615 45.100 0.099 0.000 0.775 27 G HN 0.207 nan 8.290 nan 0.000 0.545 28 D N -0.323 120.094 120.400 0.030 0.000 2.123 28 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 28 D C 2.649 178.957 176.300 0.012 0.000 0.976 28 D CA 0.581 54.582 54.000 0.000 0.000 0.831 28 D CB 0.058 40.837 40.800 -0.037 0.000 0.974 28 D HN 0.118 nan 8.370 nan 0.000 0.469 29 V N 0.528 120.472 119.914 0.050 0.000 2.515 29 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 29 V C 2.377 178.483 176.094 0.020 0.000 1.058 29 V CA 1.568 63.899 62.300 0.051 0.000 1.064 29 V CB -0.639 31.281 31.823 0.161 0.000 0.675 29 V HN 0.267 nan 8.190 nan 0.000 0.461 30 A N -0.208 122.642 122.820 0.050 0.000 1.898 30 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 30 A C 2.175 179.761 177.584 0.004 0.000 1.181 30 A CA 1.766 53.818 52.037 0.025 0.000 0.620 30 A CB -0.407 18.621 19.000 0.046 0.000 0.819 30 A HN 0.596 nan 8.150 nan 0.000 0.442 31 E N -0.996 119.208 120.200 0.008 0.000 2.106 31 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 31 E C 2.258 178.854 176.600 -0.006 0.000 0.984 31 E CA 1.156 57.559 56.400 0.005 0.000 0.806 31 E CB -0.081 29.623 29.700 0.006 0.000 0.750 31 E HN 0.439 nan 8.360 nan 0.000 0.458 32 R N 1.153 121.632 120.500 -0.035 0.000 2.115 32 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 32 R C 1.877 178.076 176.300 -0.168 0.000 1.100 32 R CA 1.097 57.157 56.100 -0.067 0.000 0.980 32 R CB -0.445 29.803 30.300 -0.086 0.000 0.875 32 R HN 0.177 nan 8.270 nan 0.000 0.445 33 L N 0.042 121.138 121.223 -0.211 0.000 2.217 33 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 33 L C 2.027 178.928 176.870 0.051 0.000 1.107 33 L CA 1.286 55.950 54.840 -0.294 0.000 0.783 33 L CB -0.360 41.596 42.059 -0.172 0.000 0.919 33 L HN 0.290 nan 8.230 nan 0.000 0.442 34 E N 0.135 120.364 120.200 0.048 0.000 2.208 34 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 34 E C 0.595 177.263 176.600 0.113 0.000 0.988 34 E CA 0.479 56.925 56.400 0.076 0.000 0.828 34 E CB 0.230 29.954 29.700 0.040 0.000 0.763 34 E HN 0.401 nan 8.360 nan 0.000 0.478 35 K N 1.227 121.710 120.400 0.138 0.000 2.230 35 K HA 0.110 4.430 4.320 -0.000 0.000 0.253 35 K C -2.479 174.226 176.600 0.175 0.000 1.008 35 K CA -1.685 54.682 56.287 0.135 0.000 0.910 35 K CB 0.025 32.593 32.500 0.114 0.000 0.994 35 K HN -0.183 nan 8.250 nan 0.000 0.495 36 P HA -0.048 nan 4.420 nan 0.000 0.265 36 P C 0.025 177.174 177.300 -0.251 0.000 1.187 36 P CA 0.405 63.470 63.100 -0.058 0.000 0.766 36 P CB 0.468 32.148 31.700 -0.034 0.000 0.820 37 R N 2.776 123.018 120.500 -0.429 0.000 2.117 37 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 37 R C 2.243 178.330 176.300 -0.356 0.000 1.143 37 R CA 1.891 57.583 56.100 -0.679 0.000 0.968 37 R CB -0.382 29.706 30.300 -0.353 0.000 0.863 37 R HN 0.571 nan 8.270 nan 0.000 0.444 38 R N 0.270 120.668 120.500 -0.170 0.000 2.193 38 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 38 R C 1.814 178.100 176.300 -0.024 0.000 1.110 38 R CA 1.819 57.875 56.100 -0.074 0.000 0.988 38 R CB -0.641 29.631 30.300 -0.046 0.000 0.871 38 R HN 0.219 nan 8.270 nan 0.000 0.458 39 T N -2.486 112.069 114.554 0.002 0.000 3.067 39 T HA 0.021 4.371 4.350 -0.000 0.000 0.257 39 T C 0.575 175.377 174.700 0.170 0.000 1.105 39 T CA -0.210 61.938 62.100 0.080 0.000 1.104 39 T CB -0.422 68.501 68.868 0.091 0.000 0.925 39 T HN 0.368 nan 8.240 nan 0.000 0.498 40 H N 1.458 120.524 119.070 -0.007 0.000 2.852 40 H HA 0.451 5.007 4.556 -0.000 0.000 0.362 40 H C 0.742 176.063 175.328 -0.012 0.000 1.122 40 H CA -0.500 55.542 56.048 -0.010 0.000 1.419 40 H CB 0.533 30.287 29.762 -0.013 0.000 1.401 40 H HN 0.456 nan 8.280 nan 0.000 0.609 41 A N 2.523 125.397 122.820 0.090 0.000 2.462 41 A HA 0.103 4.423 4.320 -0.000 0.000 0.243 41 A C -0.017 177.585 177.584 0.031 0.000 1.076 41 A CA -0.226 51.834 52.037 0.039 0.000 0.773 41 A CB 0.136 19.138 19.000 0.004 0.000 1.010 41 A HN 0.833 nan 8.150 nan 0.000 0.493 42 E N 1.554 121.767 120.200 0.023 0.000 2.580 42 E HA 0.395 4.745 4.350 -0.000 0.000 0.248 42 E C -1.449 175.161 176.600 0.016 0.000 1.018 42 E CA -0.350 56.059 56.400 0.015 0.000 0.775 42 E CB 1.626 31.337 29.700 0.019 0.000 1.378 42 E HN 0.392 nan 8.360 nan 0.000 0.401 43 V N 2.453 122.373 119.914 0.010 0.000 2.435 43 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 43 V C 0.338 176.449 176.094 0.029 0.000 1.030 43 V CA -1.015 61.300 62.300 0.024 0.000 0.881 43 V CB 1.416 33.256 31.823 0.027 0.000 0.983 43 V HN 0.543 nan 8.190 nan 0.000 0.445 44 N N 2.423 121.144 118.700 0.035 0.000 2.458 44 N HA 0.443 5.183 4.740 -0.000 0.000 0.271 44 N C 1.081 176.615 175.510 0.039 0.000 1.210 44 N CA -0.611 52.460 53.050 0.035 0.000 0.978 44 N CB 1.912 40.416 38.487 0.028 0.000 1.206 44 N HN 0.505 nan 8.380 nan 0.000 0.536 45 L N 0.406 121.652 121.223 0.039 0.000 2.191 45 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 45 L C 2.284 179.162 176.870 0.014 0.000 1.103 45 L CA 1.133 55.995 54.840 0.037 0.000 0.769 45 L CB -0.717 41.364 42.059 0.036 0.000 0.908 45 L HN 0.666 nan 8.230 nan 0.000 0.438 46 G N -0.103 108.699 108.800 0.003 0.000 2.450 46 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 46 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 46 G C 1.816 176.685 174.900 -0.052 0.000 1.130 46 G CA 0.546 45.632 45.100 -0.024 0.000 0.760 46 G HN 0.281 nan 8.290 nan 0.000 0.557 47 R N -0.171 120.320 120.500 -0.014 0.000 2.093 47 R HA 0.161 4.501 4.340 -0.000 0.000 0.224 47 R C 2.498 178.806 176.300 0.013 0.000 1.101 47 R CA 0.549 56.649 56.100 -0.000 0.000 0.979 47 R CB -0.215 30.142 30.300 0.095 0.000 0.877 47 R HN 0.405 nan 8.270 nan 0.000 0.441 48 I N 0.767 121.359 120.570 0.036 0.000 2.252 48 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 48 I C 2.311 178.435 176.117 0.013 0.000 1.102 48 I CA 1.247 62.580 61.300 0.055 0.000 1.385 48 I CB -0.283 37.757 38.000 0.065 0.000 1.064 48 I HN 0.219 nan 8.210 nan 0.000 0.414 49 E N 1.539 121.724 120.200 -0.024 0.000 2.110 49 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 49 E C 2.239 178.775 176.600 -0.106 0.000 0.988 49 E CA 1.476 57.849 56.400 -0.046 0.000 0.804 49 E CB -0.191 29.482 29.700 -0.045 0.000 0.745 49 E HN 0.239 nan 8.360 nan 0.000 0.458 50 R N -1.448 118.915 120.500 -0.228 0.000 2.115 50 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 50 R C 1.109 177.132 176.300 -0.462 0.000 1.100 50 R CA 1.352 57.185 56.100 -0.445 0.000 0.980 50 R CB -0.037 29.796 30.300 -0.778 0.000 0.875 50 R HN 0.349 nan 8.270 nan 0.000 0.445 51 Y N -1.156 119.151 120.300 0.013 0.000 2.500 51 Y HA 0.430 4.980 4.550 -0.000 0.000 0.246 51 Y C 0.430 176.339 175.900 0.014 0.000 1.146 51 Y CA -0.641 57.466 58.100 0.011 0.000 1.230 51 Y CB 0.893 39.358 38.460 0.008 0.000 1.214 51 Y HN 0.039 nan 8.280 nan 0.000 0.526 52 A N 1.496 124.386 122.820 0.116 0.000 2.279 52 A HA 0.644 4.964 4.320 -0.000 0.000 0.303 52 A C -0.284 177.338 177.584 0.063 0.000 1.108 52 A CA -0.420 51.669 52.037 0.087 0.000 0.830 52 A CB 0.599 19.641 19.000 0.070 0.000 1.106 52 A HN 0.388 nan 8.150 nan 0.000 0.493 53 Q N 0.645 120.479 119.800 0.058 0.000 2.345 53 Q HA 0.508 4.848 4.340 -0.000 0.000 0.275 53 Q C -1.193 174.831 176.000 0.041 0.000 1.063 53 Q CA -0.728 55.102 55.803 0.045 0.000 0.819 53 Q CB 1.328 30.094 28.738 0.047 0.000 1.356 53 Q HN 0.683 nan 8.270 nan 0.000 0.418 54 E N 1.639 121.857 120.200 0.030 0.000 2.437 54 E HA -0.093 4.257 4.350 -0.000 0.000 0.263 54 E C -0.481 176.132 176.600 0.022 0.000 1.030 54 E CA 0.696 57.111 56.400 0.024 0.000 0.934 54 E CB 0.244 29.953 29.700 0.015 0.000 0.943 54 E HN 0.711 nan 8.360 nan 0.000 0.444 55 D N 1.267 121.677 120.400 0.017 0.000 3.059 55 D HA -0.202 4.438 4.640 -0.000 0.000 0.220 55 D C -0.343 175.970 176.300 0.022 0.000 1.169 55 D CA 1.248 55.249 54.000 0.002 0.000 0.902 55 D CB -0.650 40.135 40.800 -0.025 0.000 1.116 55 D HN 0.559 nan 8.370 nan 0.000 0.417 56 E N 0.586 120.817 120.200 0.051 0.000 2.255 56 E HA 0.241 4.591 4.350 -0.000 0.000 0.256 56 E C -0.905 175.740 176.600 0.075 0.000 0.887 56 E CA -0.352 56.096 56.400 0.081 0.000 0.782 56 E CB 0.991 30.739 29.700 0.079 0.000 1.214 56 E HN -0.174 nan 8.360 nan 0.000 0.417 57 T N 3.001 117.607 114.554 0.086 0.000 2.817 57 T HA 0.071 4.421 4.350 -0.000 0.000 0.295 57 T C 0.161 174.914 174.700 0.088 0.000 0.958 57 T CA -0.190 61.967 62.100 0.095 0.000 1.157 57 T CB 0.549 69.491 68.868 0.124 0.000 0.898 57 T HN 0.215 nan 8.240 nan 0.000 0.536 58 V N 5.284 125.255 119.914 0.094 0.000 2.508 58 V HA 0.181 4.301 4.120 -0.000 0.000 0.281 58 V C 0.332 176.487 176.094 0.102 0.000 1.041 58 V CA -0.353 62.000 62.300 0.088 0.000 1.016 58 V CB 1.078 32.958 31.823 0.095 0.000 0.984 58 V HN 0.631 nan 8.190 nan 0.000 0.478 59 V N 6.301 126.261 119.914 0.076 0.000 2.378 59 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 59 V C -0.153 175.970 176.094 0.049 0.000 1.016 59 V CA -0.499 61.856 62.300 0.092 0.000 0.840 59 V CB 1.909 33.792 31.823 0.100 0.000 0.994 59 V HN 0.608 nan 8.190 nan 0.000 0.431 60 V N 8.285 128.216 119.914 0.028 0.000 2.333 60 V HA 0.335 4.455 4.120 -0.000 0.000 0.274 60 V C -1.693 174.379 176.094 -0.036 0.000 1.028 60 V CA -1.497 60.792 62.300 -0.018 0.000 0.851 60 V CB 1.923 33.708 31.823 -0.062 0.000 1.000 60 V HN 0.752 nan 8.190 nan 0.000 0.456 61 P HA 0.272 nan 4.420 nan 0.000 0.228 61 P C 0.403 177.635 177.300 -0.115 0.000 1.748 61 P CA 0.606 63.664 63.100 -0.070 0.000 0.909 61 P CB 0.546 32.207 31.700 -0.065 0.000 1.882 62 G N 0.047 108.791 108.800 -0.094 0.000 2.637 62 G HA2 0.190 4.150 3.960 -0.000 0.000 0.112 62 G HA3 0.190 4.150 3.960 -0.000 0.000 0.112 62 G C -1.646 173.196 174.900 -0.097 0.000 1.181 62 G CA -0.421 44.645 45.100 -0.058 0.000 1.150 62 G HN 0.223 nan 8.290 nan 0.000 0.561 63 K N 0.068 120.419 120.400 -0.082 0.000 2.371 63 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 63 K C -1.237 175.285 176.600 -0.131 0.000 0.934 63 K CA -0.570 55.632 56.287 -0.141 0.000 0.798 63 K CB 2.455 34.916 32.500 -0.065 0.000 1.204 63 K HN 0.270 nan 8.250 nan 0.000 0.427 64 V N 5.560 125.350 119.914 -0.207 0.000 2.407 64 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 64 V C 0.014 176.123 176.094 0.025 0.000 1.037 64 V CA -0.699 61.556 62.300 -0.075 0.000 0.900 64 V CB 0.941 32.741 31.823 -0.039 0.000 0.983 64 V HN 0.660 nan 8.190 nan 0.000 0.459 65 L N 3.236 124.482 121.223 0.038 0.000 2.334 65 L HA 0.593 4.933 4.340 -0.000 0.000 0.270 65 L C 1.479 178.385 176.870 0.060 0.000 1.018 65 L CA -0.500 54.369 54.840 0.050 0.000 0.811 65 L CB 1.290 43.368 42.059 0.032 0.000 1.271 65 L HN 0.719 nan 8.230 nan 0.000 0.443 66 G N 0.123 108.956 108.800 0.055 0.000 3.262 66 G HA2 0.033 3.993 3.960 -0.000 0.000 0.228 66 G HA3 0.033 3.993 3.960 -0.000 0.000 0.228 66 G C 0.369 175.289 174.900 0.034 0.000 1.197 66 G CA -0.090 45.039 45.100 0.049 0.000 0.819 66 G HN 0.459 nan 8.290 nan 0.000 0.531 67 S N -0.024 115.694 115.700 0.029 0.000 2.584 67 S HA 0.638 5.108 4.470 -0.000 0.000 0.273 67 S C 0.785 175.395 174.600 0.018 0.000 1.311 67 S CA 0.464 58.676 58.200 0.020 0.000 1.034 67 S CB 1.217 64.428 63.200 0.018 0.000 0.939 67 S HN 1.262 nan 8.310 nan 0.000 0.513 68 G N 0.769 109.575 108.800 0.011 0.000 2.728 68 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.294 68 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.294 68 G C -1.187 173.716 174.900 0.006 0.000 1.342 68 G CA -0.607 44.496 45.100 0.005 0.000 0.866 68 G HN 0.922 nan 8.290 nan 0.000 0.534 69 V N 0.235 120.148 119.914 -0.001 0.000 2.604 69 V HA 0.724 4.844 4.120 -0.000 0.000 0.305 69 V C -0.072 176.021 176.094 -0.002 0.000 1.043 69 V CA -0.681 61.619 62.300 -0.000 0.000 0.888 69 V CB 1.542 33.362 31.823 -0.004 0.000 0.995 69 V HN 1.124 nan 8.190 nan 0.000 0.429 70 L N 4.066 125.291 121.223 0.004 0.000 2.333 70 L HA 0.533 4.873 4.340 -0.000 0.000 0.280 70 L C 0.492 177.364 176.870 0.003 0.000 1.004 70 L CA 0.693 55.537 54.840 0.005 0.000 0.820 70 L CB 1.741 43.811 42.059 0.018 0.000 1.247 70 L HN 0.743 nan 8.230 nan 0.000 0.416 71 Q N 2.430 122.230 119.800 -0.001 0.000 2.369 71 Q HA 0.229 4.569 4.340 -0.000 0.000 0.254 71 Q C -0.205 175.795 176.000 0.001 0.000 0.858 71 Q CA -0.101 55.701 55.803 -0.001 0.000 0.961 71 Q CB 0.740 29.475 28.738 -0.005 0.000 1.119 71 Q HN 0.552 nan 8.270 nan 0.000 0.538 72 K N 2.146 122.548 120.400 0.003 0.000 2.436 72 K HA -0.016 4.304 4.320 -0.000 0.000 0.275 72 K C -0.379 176.228 176.600 0.012 0.000 0.999 72 K CA 0.074 56.366 56.287 0.008 0.000 0.980 72 K CB 0.388 32.894 32.500 0.011 0.000 0.919 72 K HN -0.081 nan 8.250 nan 0.000 0.484 73 D N 3.536 123.943 120.400 0.011 0.000 2.608 73 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 73 D C -0.683 175.627 176.300 0.017 0.000 1.123 73 D CA -0.428 53.578 54.000 0.010 0.000 1.030 73 D CB -0.152 40.652 40.800 0.006 0.000 1.093 73 D HN 0.246 nan 8.370 nan 0.000 0.497 74 V N -0.217 119.712 119.914 0.025 0.000 2.881 74 V HA 0.666 4.786 4.120 -0.000 0.000 0.316 74 V C 0.390 176.511 176.094 0.045 0.000 1.070 74 V CA -0.809 61.513 62.300 0.038 0.000 0.976 74 V CB 1.794 33.646 31.823 0.049 0.000 1.038 74 V HN 0.135 nan 8.190 nan 0.000 0.446 75 T N 2.951 117.539 114.554 0.056 0.000 2.733 75 T HA 0.562 4.912 4.350 -0.000 0.000 0.294 75 T C -0.265 174.499 174.700 0.106 0.000 0.956 75 T CA -0.147 61.994 62.100 0.068 0.000 0.987 75 T CB 0.931 69.838 68.868 0.065 0.000 0.920 75 T HN 0.662 nan 8.240 nan 0.000 0.470 76 V N 3.145 123.143 119.914 0.139 0.000 2.394 76 V HA 0.741 4.861 4.120 -0.000 0.000 0.282 76 V C 0.190 176.472 176.094 0.313 0.000 1.031 76 V CA -0.939 61.490 62.300 0.216 0.000 0.881 76 V CB 1.319 33.307 31.823 0.275 0.000 0.982 76 V HN 0.999 nan 8.190 nan 0.000 0.451 77 A N 4.185 127.157 122.820 0.253 0.000 2.304 77 A HA 0.958 5.278 4.320 -0.000 0.000 0.314 77 A C -0.099 177.552 177.584 0.112 0.000 1.187 77 A CA -0.074 52.116 52.037 0.254 0.000 0.810 77 A CB 1.197 20.329 19.000 0.220 0.000 1.183 77 A HN 1.334 nan 8.150 nan 0.000 0.487 78 A N 1.696 124.500 122.820 -0.026 0.000 2.564 78 A HA 0.668 4.988 4.320 -0.000 0.000 0.288 78 A C 0.637 178.083 177.584 -0.231 0.000 1.164 78 A CA -0.169 51.687 52.037 -0.302 0.000 0.712 78 A CB 0.281 18.810 19.000 -0.785 0.000 1.303 78 A HN 1.056 nan 8.150 nan 0.000 0.418 79 V N 0.102 119.896 119.914 -0.200 0.000 2.515 79 V HA 0.050 4.170 4.120 -0.000 0.000 0.250 79 V C 0.592 176.627 176.094 -0.098 0.000 1.058 79 V CA 2.552 64.790 62.300 -0.104 0.000 1.064 79 V CB -0.666 31.115 31.823 -0.070 0.000 0.675 79 V HN 0.906 nan 8.190 nan 0.000 0.461 80 D N -2.908 117.349 120.400 -0.238 0.000 2.683 80 D HA 0.416 5.056 4.640 -0.000 0.000 0.246 80 D C -1.713 174.375 176.300 -0.354 0.000 1.238 80 D CA -0.537 53.388 54.000 -0.126 0.000 0.759 80 D CB 1.437 42.233 40.800 -0.008 0.000 1.349 80 D HN -0.077 nan 8.370 nan 0.000 0.426 81 F N 0.470 120.432 119.950 0.020 0.000 2.588 81 F HA 0.501 5.028 4.527 0.000 0.000 0.314 81 F C 0.822 176.632 175.800 0.017 0.000 1.069 81 F CA -0.872 57.139 58.000 0.020 0.000 0.931 81 F CB 1.896 40.906 39.000 0.017 0.000 1.260 81 F HN 0.198 nan 8.300 nan 0.000 0.465 82 S N 0.165 115.981 115.700 0.193 0.000 2.603 82 S HA 0.388 4.858 4.470 -0.000 0.000 0.268 82 S C 1.240 175.910 174.600 0.117 0.000 1.317 82 S CA -0.188 58.082 58.200 0.117 0.000 1.012 82 S CB 1.189 64.436 63.200 0.079 0.000 0.926 82 S HN 0.956 nan 8.310 nan 0.000 0.539 83 G N 0.909 109.753 108.800 0.073 0.000 2.469 83 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 83 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 83 G C 1.225 176.148 174.900 0.039 0.000 1.150 83 G CA 1.381 46.510 45.100 0.049 0.000 0.763 83 G HN 0.750 nan 8.290 nan 0.000 0.561 84 T N 1.394 115.974 114.554 0.043 0.000 2.777 84 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 84 T C 2.833 177.560 174.700 0.045 0.000 1.040 84 T CA 1.348 63.469 62.100 0.035 0.000 1.141 84 T CB -0.335 68.552 68.868 0.032 0.000 0.868 84 T HN 0.386 nan 8.240 nan 0.000 0.444 85 A N 1.546 124.413 122.820 0.078 0.000 1.883 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 85 A C 2.176 179.810 177.584 0.083 0.000 1.186 85 A CA 2.007 54.111 52.037 0.112 0.000 0.624 85 A CB -0.695 18.418 19.000 0.189 0.000 0.822 85 A HN 0.592 nan 8.150 nan 0.000 0.444 86 E N -1.084 119.146 120.200 0.049 0.000 2.204 86 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 86 E C 1.857 178.404 176.600 -0.090 0.000 0.990 86 E CA 1.499 57.828 56.400 -0.119 0.000 0.821 86 E CB -0.079 29.525 29.700 -0.160 0.000 0.750 86 E HN 0.585 nan 8.360 nan 0.000 0.477 87 T N 0.444 114.978 114.554 -0.033 0.000 2.770 87 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 87 T C 1.634 176.322 174.700 -0.021 0.000 1.039 87 T CA 1.020 63.103 62.100 -0.028 0.000 1.142 87 T CB -0.006 68.855 68.868 -0.011 0.000 0.868 87 T HN 0.130 nan 8.240 nan 0.000 0.435 88 K N 0.684 121.081 120.400 -0.004 0.000 2.057 88 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 88 K C 2.206 178.805 176.600 -0.003 0.000 1.050 88 K CA 1.077 57.365 56.287 0.002 0.000 0.935 88 K CB -0.292 32.217 32.500 0.016 0.000 0.715 88 K HN 0.319 nan 8.250 nan 0.000 0.439 89 I N 1.496 122.063 120.570 -0.005 0.000 2.226 89 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 89 I C 1.452 177.549 176.117 -0.035 0.000 1.100 89 I CA 1.161 62.455 61.300 -0.010 0.000 1.374 89 I CB -0.240 37.756 38.000 -0.007 0.000 1.057 89 I HN 0.098 nan 8.210 nan 0.000 0.413 90 D N 0.417 120.781 120.400 -0.059 0.000 2.350 90 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 90 D C 2.166 178.446 176.300 -0.035 0.000 0.968 90 D CA 0.796 54.761 54.000 -0.059 0.000 0.894 90 D CB -0.060 40.694 40.800 -0.076 0.000 0.909 90 D HN 0.456 nan 8.370 nan 0.000 0.520 91 Q N -0.327 119.459 119.800 -0.025 0.000 2.187 91 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 91 Q C 2.013 178.006 176.000 -0.012 0.000 0.957 91 Q CA 0.977 56.770 55.803 -0.016 0.000 0.857 91 Q CB 0.502 29.234 28.738 -0.011 0.000 0.929 91 Q HN 0.325 nan 8.270 nan 0.000 0.453 92 V N -5.742 114.167 119.914 -0.009 0.000 3.604 92 V HA 0.497 4.617 4.120 -0.000 0.000 0.277 92 V C 0.669 176.761 176.094 -0.003 0.000 1.399 92 V CA 0.479 62.776 62.300 -0.005 0.000 1.034 92 V CB 0.741 32.564 31.823 -0.000 0.000 0.824 92 V HN 0.211 nan 8.190 nan 0.000 0.439 93 G N 0.005 108.801 108.800 -0.007 0.000 3.111 93 G HA2 0.596 4.556 3.960 -0.000 0.000 0.158 93 G HA3 0.596 4.556 3.960 -0.000 0.000 0.158 93 G C -1.396 173.494 174.900 -0.017 0.000 1.161 93 G CA 0.098 45.196 45.100 -0.004 0.000 1.025 93 G HN 0.301 nan 8.290 nan 0.000 0.619 94 E N -0.556 119.634 120.200 -0.016 0.000 2.311 94 E HA 0.558 4.908 4.350 -0.000 0.000 0.281 94 E C -0.937 175.625 176.600 -0.064 0.000 0.905 94 E CA -0.809 55.566 56.400 -0.043 0.000 0.778 94 E CB 1.912 31.598 29.700 -0.023 0.000 1.240 94 E HN 0.714 nan 8.360 nan 0.000 0.410 95 A N 3.366 126.075 122.820 -0.185 0.000 2.289 95 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 95 A C -0.793 176.606 177.584 -0.309 0.000 1.208 95 A CA -0.363 51.425 52.037 -0.415 0.000 0.845 95 A CB 0.876 19.334 19.000 -0.904 0.000 1.125 95 A HN 0.329 nan 8.150 nan 0.000 0.517 96 V N 2.150 122.036 119.914 -0.047 0.000 2.876 96 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 96 V C 0.483 176.740 176.094 0.272 0.000 1.085 96 V CA -0.296 62.048 62.300 0.073 0.000 0.945 96 V CB 2.400 34.271 31.823 0.080 0.000 1.017 96 V HN 1.144 nan 8.190 nan 0.000 0.428 97 S N 3.236 119.043 115.700 0.179 0.000 2.601 97 S HA 0.348 4.818 4.470 -0.000 0.000 0.271 97 S C 0.786 175.429 174.600 0.071 0.000 1.305 97 S CA -0.391 57.915 58.200 0.178 0.000 1.022 97 S CB 1.063 64.326 63.200 0.104 0.000 0.940 97 S HN 0.470 nan 8.310 nan 0.000 0.525 98 L N 1.735 122.971 121.223 0.023 0.000 2.187 98 L HA -0.002 4.338 4.340 -0.000 0.000 0.213 98 L C 2.395 179.154 176.870 -0.186 0.000 1.100 98 L CA 1.718 56.508 54.840 -0.083 0.000 0.765 98 L CB -1.343 40.666 42.059 -0.083 0.000 0.904 98 L HN 0.801 nan 8.230 nan 0.000 0.437 99 E N -1.075 119.059 120.200 -0.111 0.000 2.106 99 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 99 E C 2.233 178.760 176.600 -0.121 0.000 0.984 99 E CA 1.039 57.364 56.400 -0.124 0.000 0.806 99 E CB -0.123 29.537 29.700 -0.066 0.000 0.750 99 E HN 0.554 nan 8.360 nan 0.000 0.458 100 Q N -0.244 119.513 119.800 -0.072 0.000 2.096 100 Q HA 0.038 4.378 4.340 -0.000 0.000 0.197 100 Q C 2.247 178.211 176.000 -0.060 0.000 0.964 100 Q CA 1.021 56.795 55.803 -0.048 0.000 0.838 100 Q CB -0.108 28.625 28.738 -0.008 0.000 0.906 100 Q HN 0.284 nan 8.270 nan 0.000 0.444 101 A N 1.328 124.104 122.820 -0.073 0.000 1.883 101 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 101 A C 2.062 179.539 177.584 -0.179 0.000 1.186 101 A CA 1.325 53.336 52.037 -0.043 0.000 0.624 101 A CB -0.768 18.240 19.000 0.013 0.000 0.822 101 A HN 0.316 nan 8.150 nan 0.000 0.444 102 I N -0.803 119.466 120.570 -0.502 0.000 2.264 102 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 102 I C 2.586 178.569 176.117 -0.223 0.000 1.111 102 I CA 1.858 62.786 61.300 -0.620 0.000 1.382 102 I CB -0.305 37.294 38.000 -0.668 0.000 1.060 102 I HN 0.548 nan 8.210 nan 0.000 0.418 103 E N 1.015 121.130 120.200 -0.141 0.000 2.072 103 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 103 E C 1.740 178.334 176.600 -0.009 0.000 0.982 103 E CA 0.954 57.317 56.400 -0.062 0.000 0.803 103 E CB 0.159 29.827 29.700 -0.053 0.000 0.755 103 E HN 0.438 nan 8.360 nan 0.000 0.453 104 N N 0.784 119.489 118.700 0.009 0.000 2.457 104 N HA -0.087 4.652 4.740 -0.000 0.000 0.180 104 N C 0.198 175.760 175.510 0.087 0.000 1.050 104 N CA 0.618 53.694 53.050 0.043 0.000 0.906 104 N CB 0.170 38.684 38.487 0.044 0.000 0.968 104 N HN 0.059 nan 8.380 nan 0.000 0.445 105 N N -0.010 118.771 118.700 0.135 0.000 2.700 105 N HA 0.153 4.893 4.740 -0.000 0.000 0.242 105 N C -2.336 173.389 175.510 0.358 0.000 1.541 105 N CA -1.380 51.806 53.050 0.226 0.000 0.764 105 N CB 0.968 39.619 38.487 0.274 0.000 1.319 105 N HN -0.135 nan 8.380 nan 0.000 0.518 106 P HA -0.058 nan 4.420 nan 0.000 0.222 106 P C 0.315 177.849 177.300 0.391 0.000 1.147 106 P CA 1.040 64.311 63.100 0.285 0.000 0.790 106 P CB 0.612 32.385 31.700 0.123 0.000 0.780 107 E N -0.372 119.979 120.200 0.252 0.000 2.435 107 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 107 E C 1.297 177.917 176.600 0.034 0.000 1.029 107 E CA 0.546 57.026 56.400 0.133 0.000 0.865 107 E CB -1.055 28.693 29.700 0.079 0.000 0.833 107 E HN 0.214 nan 8.360 nan 0.000 0.510 108 G N 1.654 110.511 108.800 0.094 0.000 2.372 108 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.297 108 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.297 108 G C 0.066 174.823 174.900 -0.239 0.000 1.005 108 G CA 0.530 45.431 45.100 -0.332 0.000 1.173 108 G HN 0.332 nan 8.290 nan 0.000 0.511 109 S N 0.004 115.672 115.700 -0.053 0.000 2.608 109 S HA 0.667 5.137 4.470 -0.000 0.000 0.291 109 S C 0.487 175.111 174.600 0.041 0.000 1.146 109 S CA -0.236 57.933 58.200 -0.052 0.000 1.043 109 S CB 1.258 64.482 63.200 0.040 0.000 1.037 109 S HN 0.932 nan 8.310 nan 0.000 0.520 110 H N -1.358 117.683 119.070 -0.049 0.000 2.672 110 H HA -0.120 4.436 4.556 0.000 0.000 0.325 110 H C -0.424 174.886 175.328 -0.030 0.000 1.158 110 H CA 0.857 56.888 56.048 -0.029 0.000 1.134 110 H CB -1.803 27.956 29.762 -0.005 0.000 1.553 110 H HN 0.756 nan 8.280 nan 0.000 0.419 111 V N 0.561 120.464 119.914 -0.019 0.000 2.823 111 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 111 V C -0.363 175.700 176.094 -0.052 0.000 1.072 111 V CA -1.027 61.251 62.300 -0.038 0.000 0.937 111 V CB 2.779 34.516 31.823 -0.143 0.000 1.013 111 V HN 0.401 nan 8.190 nan 0.000 0.430 112 R N 4.249 124.738 120.500 -0.018 0.000 2.451 112 R HA 0.672 5.012 4.340 -0.000 0.000 0.307 112 R C -1.743 174.549 176.300 -0.013 0.000 0.965 112 R CA -0.362 55.729 56.100 -0.016 0.000 0.865 112 R CB 1.687 31.998 30.300 0.019 0.000 1.174 112 R HN 0.682 nan 8.270 nan 0.000 0.455 113 V N 6.376 126.267 119.914 -0.038 0.000 2.455 113 V HA 0.326 4.446 4.120 -0.000 0.000 0.273 113 V C 0.102 176.186 176.094 -0.016 0.000 1.045 113 V CA -0.186 62.096 62.300 -0.030 0.000 0.976 113 V CB 0.908 32.701 31.823 -0.051 0.000 0.993 113 V HN 0.602 nan 8.190 nan 0.000 0.475 114 I N 6.490 127.064 120.570 0.007 0.000 2.466 114 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 114 I C 0.080 176.208 176.117 0.018 0.000 1.026 114 I CA -0.420 60.895 61.300 0.024 0.000 1.078 114 I CB 1.890 39.931 38.000 0.069 0.000 1.249 114 I HN 0.793 nan 8.210 nan 0.000 0.429 115 R N 0.000 120.509 120.500 0.014 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.108 56.100 0.014 0.000 0.921 115 R CB 0.000 30.300 30.300 0.000 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535