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 3ccl_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 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 K N 1.908 122.314 120.400 0.010 0.000 2.569 2 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 2 K C 1.072 177.677 176.600 0.008 0.000 0.984 2 K CA 0.419 56.714 56.287 0.013 0.000 1.064 2 K CB 0.247 32.763 32.500 0.027 0.000 0.866 2 K HN 0.790 nan 8.250 nan 0.000 0.492 3 T N 0.825 115.383 114.554 0.006 0.000 3.015 3 T HA -0.046 4.304 4.350 -0.000 0.000 0.250 3 T C 0.385 175.088 174.700 0.005 0.000 1.057 3 T CA -0.023 62.079 62.100 0.004 0.000 1.066 3 T CB 0.038 68.906 68.868 0.000 0.000 0.959 3 T HN 0.499 nan 8.240 nan 0.000 0.488 4 N N 2.124 120.829 118.700 0.009 0.000 2.442 4 N HA 0.180 4.920 4.740 -0.000 0.000 0.265 4 N C -2.070 173.445 175.510 0.008 0.000 1.138 4 N CA -1.846 51.209 53.050 0.009 0.000 0.956 4 N CB 1.728 40.223 38.487 0.013 0.000 1.067 4 N HN 0.055 nan 8.380 nan 0.000 0.474 5 P HA -0.003 nan 4.420 nan 0.000 0.221 5 P C 0.828 178.129 177.300 0.001 0.000 1.150 5 P CA 1.094 64.196 63.100 0.002 0.000 0.800 5 P CB 0.356 32.057 31.700 0.001 0.000 0.787 6 R N -0.965 119.536 120.500 0.001 0.000 2.090 6 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 6 R C 2.088 178.386 176.300 -0.004 0.000 1.110 6 R CA 0.796 56.895 56.100 -0.002 0.000 0.973 6 R CB -1.260 29.040 30.300 0.000 0.000 0.869 6 R HN 0.177 nan 8.270 nan 0.000 0.440 7 L N 1.063 122.288 121.223 0.004 0.000 2.093 7 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 7 L C 1.967 178.840 176.870 0.005 0.000 1.085 7 L CA 1.733 56.577 54.840 0.007 0.000 0.755 7 L CB -0.388 41.687 42.059 0.026 0.000 0.904 7 L HN -0.021 nan 8.230 nan 0.000 0.435 8 S N -0.807 114.897 115.700 0.006 0.000 2.370 8 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 8 S C 1.976 176.573 174.600 -0.004 0.000 1.033 8 S CA 1.506 59.708 58.200 0.004 0.000 1.011 8 S CB -0.369 62.834 63.200 0.004 0.000 0.852 8 S HN 0.578 nan 8.310 nan 0.000 0.457 9 S N 1.761 117.455 115.700 -0.009 0.000 2.345 9 S HA -0.021 4.449 4.470 -0.000 0.000 0.220 9 S C 1.853 176.436 174.600 -0.028 0.000 1.031 9 S CA 0.966 59.155 58.200 -0.017 0.000 0.996 9 S CB -0.625 62.564 63.200 -0.018 0.000 0.882 9 S HN 0.369 nan 8.310 nan 0.000 0.445 10 L N 2.257 123.461 121.223 -0.032 0.000 2.051 10 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 10 L C 1.878 178.719 176.870 -0.048 0.000 1.076 10 L CA 1.688 56.498 54.840 -0.049 0.000 0.758 10 L CB -0.710 41.321 42.059 -0.045 0.000 0.890 10 L HN 0.327 nan 8.230 nan 0.000 0.433 11 I N -0.729 119.826 120.570 -0.026 0.000 2.252 11 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 11 I C 2.588 178.698 176.117 -0.012 0.000 1.102 11 I CA 1.057 62.349 61.300 -0.014 0.000 1.385 11 I CB -0.672 37.329 38.000 0.001 0.000 1.064 11 I HN 0.383 nan 8.210 nan 0.000 0.414 12 A N 0.726 123.537 122.820 -0.014 0.000 1.908 12 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 12 A C 1.924 179.494 177.584 -0.023 0.000 1.181 12 A CA 2.129 54.159 52.037 -0.012 0.000 0.627 12 A CB -0.587 18.406 19.000 -0.012 0.000 0.818 12 A HN 0.345 nan 8.150 nan 0.000 0.445 13 D N 0.085 120.459 120.400 -0.043 0.000 2.097 13 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 13 D C 1.924 178.172 176.300 -0.086 0.000 0.989 13 D CA 1.088 55.046 54.000 -0.070 0.000 0.827 13 D CB -0.494 40.248 40.800 -0.098 0.000 0.966 13 D HN 0.430 nan 8.370 nan 0.000 0.456 14 L N 0.559 121.731 121.223 -0.085 0.000 2.081 14 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 14 L C 2.360 179.256 176.870 0.043 0.000 1.080 14 L CA 1.329 56.138 54.840 -0.051 0.000 0.754 14 L CB -0.211 41.854 42.059 0.010 0.000 0.893 14 L HN 0.016 nan 8.230 nan 0.000 0.433 15 K N -0.977 119.440 120.400 0.028 0.000 2.007 15 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 15 K C 2.377 179.000 176.600 0.039 0.000 1.047 15 K CA 1.490 57.802 56.287 0.042 0.000 0.937 15 K CB -0.350 32.165 32.500 0.025 0.000 0.718 15 K HN 0.074 nan 8.250 nan 0.000 0.438 16 S N 0.591 116.299 115.700 0.013 0.000 2.387 16 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 16 S C 1.966 176.580 174.600 0.023 0.000 1.035 16 S CA 1.442 59.648 58.200 0.010 0.000 1.014 16 S CB -0.199 62.996 63.200 -0.008 0.000 0.836 16 S HN 0.396 nan 8.310 nan 0.000 0.466 17 A N 0.936 123.770 122.820 0.022 0.000 1.897 17 A HA 0.366 4.686 4.320 -0.000 0.000 0.215 17 A C 2.433 180.112 177.584 0.158 0.000 1.181 17 A CA 1.492 53.565 52.037 0.061 0.000 0.620 17 A CB -1.275 17.706 19.000 -0.032 0.000 0.821 17 A HN 0.724 nan 8.150 nan 0.000 0.443 18 A N -0.216 122.716 122.820 0.186 0.000 2.019 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 18 A C 2.239 179.880 177.584 0.094 0.000 1.164 18 A CA 1.558 53.699 52.037 0.173 0.000 0.644 18 A CB -0.339 18.755 19.000 0.157 0.000 0.805 18 A HN 0.579 nan 8.150 nan 0.000 0.449 19 R N -0.984 119.559 120.500 0.071 0.000 2.064 19 R HA 0.058 4.398 4.340 -0.000 0.000 0.221 19 R C 2.526 178.851 176.300 0.042 0.000 1.136 19 R CA 1.225 57.352 56.100 0.046 0.000 0.980 19 R CB -0.386 29.934 30.300 0.034 0.000 0.876 19 R HN 0.438 nan 8.270 nan 0.000 0.437 20 S N 0.821 116.547 115.700 0.044 0.000 2.343 20 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 20 S C 1.156 175.784 174.600 0.046 0.000 1.033 20 S CA 0.971 59.193 58.200 0.037 0.000 1.014 20 S CB -0.041 63.177 63.200 0.030 0.000 0.915 20 S HN 0.173 nan 8.310 nan 0.000 0.435 21 S N 0.126 115.866 115.700 0.068 0.000 2.652 21 S HA 0.457 4.927 4.470 -0.000 0.000 0.267 21 S C 1.425 176.068 174.600 0.070 0.000 1.201 21 S CA -0.201 58.045 58.200 0.077 0.000 0.996 21 S CB 0.543 63.812 63.200 0.115 0.000 1.054 21 S HN 0.485 nan 8.310 nan 0.000 0.561 22 G N -0.211 108.625 108.800 0.059 0.000 3.088 22 G HA2 0.326 4.286 3.960 -0.000 0.000 0.212 22 G HA3 0.326 4.286 3.960 -0.000 0.000 0.212 22 G C 0.565 175.472 174.900 0.011 0.000 1.173 22 G CA -0.098 45.020 45.100 0.029 0.000 0.779 22 G HN 0.768 nan 8.290 nan 0.000 0.540 23 G N -0.298 108.531 108.800 0.049 0.000 2.313 23 G HA2 0.429 4.389 3.960 -0.000 0.000 0.250 23 G HA3 0.429 4.389 3.960 -0.000 0.000 0.250 23 G C 0.790 175.657 174.900 -0.055 0.000 1.281 23 G CA 0.374 45.453 45.100 -0.034 0.000 0.917 23 G HN 0.367 nan 8.290 nan 0.000 0.501 24 A N 1.933 124.663 122.820 -0.149 0.000 2.259 24 A HA 0.278 4.598 4.320 -0.000 0.000 0.213 24 A C 2.221 179.717 177.584 -0.146 0.000 1.209 24 A CA 1.039 53.013 52.037 -0.104 0.000 0.910 24 A CB 0.067 19.010 19.000 -0.094 0.000 0.946 24 A HN 1.152 nan 8.150 nan 0.000 0.497 25 V N -3.723 116.005 119.914 -0.311 0.000 2.407 25 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 25 V C 2.124 178.119 176.094 -0.165 0.000 1.041 25 V CA 1.306 63.398 62.300 -0.346 0.000 1.040 25 V CB -1.647 29.793 31.823 -0.639 0.000 0.671 25 V HN 0.668 nan 8.190 nan 0.000 0.455 26 W N 1.720 123.011 121.300 -0.015 0.000 2.338 26 W HA 0.045 4.705 4.660 -0.000 0.000 0.304 26 W C 2.672 179.179 176.519 -0.019 0.000 1.212 26 W CA 0.667 58.002 57.345 -0.016 0.000 1.264 26 W CB -0.762 28.692 29.460 -0.010 0.000 1.142 26 W HN 0.359 nan 8.180 nan 0.000 0.512 27 G N -0.410 108.506 108.800 0.193 0.000 2.448 27 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 27 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 27 G C 0.874 175.809 174.900 0.060 0.000 1.135 27 G CA 1.366 46.529 45.100 0.104 0.000 0.784 27 G HN 0.226 nan 8.290 nan 0.000 0.543 28 D N -0.398 120.024 120.400 0.036 0.000 2.137 28 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 28 D C 2.605 178.916 176.300 0.019 0.000 0.970 28 D CA 0.465 54.469 54.000 0.006 0.000 0.837 28 D CB 0.107 40.887 40.800 -0.034 0.000 0.981 28 D HN 0.097 nan 8.370 nan 0.000 0.475 29 V N 0.640 120.586 119.914 0.054 0.000 2.358 29 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 29 V C 2.477 178.588 176.094 0.030 0.000 1.047 29 V CA 1.639 63.972 62.300 0.055 0.000 1.035 29 V CB -0.736 31.179 31.823 0.155 0.000 0.658 29 V HN 0.294 nan 8.190 nan 0.000 0.452 30 A N -0.282 122.573 122.820 0.059 0.000 1.940 30 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 30 A C 2.151 179.746 177.584 0.019 0.000 1.176 30 A CA 1.939 53.996 52.037 0.033 0.000 0.631 30 A CB -0.457 18.572 19.000 0.049 0.000 0.814 30 A HN 0.638 nan 8.150 nan 0.000 0.446 31 E N -1.114 119.099 120.200 0.022 0.000 2.150 31 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 31 E C 2.216 178.829 176.600 0.021 0.000 0.985 31 E CA 1.114 57.526 56.400 0.021 0.000 0.814 31 E CB -0.087 29.623 29.700 0.017 0.000 0.752 31 E HN 0.462 nan 8.360 nan 0.000 0.466 32 R N 1.240 121.740 120.500 0.000 0.000 2.153 32 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 32 R C 1.879 178.156 176.300 -0.038 0.000 1.072 32 R CA 0.908 57.005 56.100 -0.005 0.000 0.990 32 R CB -0.387 29.892 30.300 -0.035 0.000 0.889 32 R HN 0.159 nan 8.270 nan 0.000 0.452 33 L N 0.108 121.267 121.223 -0.107 0.000 2.156 33 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 33 L C 1.967 178.930 176.870 0.155 0.000 1.095 33 L CA 1.247 55.981 54.840 -0.177 0.000 0.770 33 L CB -0.361 41.607 42.059 -0.153 0.000 0.914 33 L HN 0.275 nan 8.230 nan 0.000 0.439 34 E N 0.196 120.454 120.200 0.097 0.000 2.204 34 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 34 E C 0.605 177.274 176.600 0.114 0.000 0.989 34 E CA 0.509 56.965 56.400 0.094 0.000 0.824 34 E CB 0.192 29.923 29.700 0.051 0.000 0.756 34 E HN 0.411 nan 8.360 nan 0.000 0.477 35 K N 1.221 121.711 120.400 0.149 0.000 2.180 35 K HA 0.118 4.438 4.320 -0.000 0.000 0.251 35 K C -2.459 174.182 176.600 0.070 0.000 1.014 35 K CA -1.705 54.648 56.287 0.110 0.000 0.913 35 K CB 0.009 32.575 32.500 0.111 0.000 1.008 35 K HN -0.188 nan 8.250 nan 0.000 0.490 36 P HA -0.047 nan 4.420 nan 0.000 0.266 36 P C 0.021 177.100 177.300 -0.368 0.000 1.193 36 P CA 0.406 63.424 63.100 -0.136 0.000 0.770 36 P CB 0.463 32.117 31.700 -0.077 0.000 0.836 37 R N 2.578 122.796 120.500 -0.471 0.000 2.117 37 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 37 R C 2.290 178.381 176.300 -0.348 0.000 1.143 37 R CA 1.824 57.523 56.100 -0.668 0.000 0.968 37 R CB -0.405 29.699 30.300 -0.327 0.000 0.863 37 R HN 0.568 nan 8.270 nan 0.000 0.444 38 R N 0.416 120.810 120.500 -0.178 0.000 2.152 38 R HA -0.084 4.255 4.340 -0.000 0.000 0.232 38 R C 1.900 178.180 176.300 -0.033 0.000 1.117 38 R CA 1.859 57.913 56.100 -0.078 0.000 0.981 38 R CB -0.912 29.357 30.300 -0.051 0.000 0.870 38 R HN 0.214 nan 8.270 nan 0.000 0.451 39 T N -2.204 112.332 114.554 -0.029 0.000 3.085 39 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 39 T C 0.618 175.407 174.700 0.149 0.000 1.127 39 T CA 0.102 62.232 62.100 0.050 0.000 1.103 39 T CB -0.513 68.391 68.868 0.061 0.000 0.921 39 T HN 0.397 nan 8.240 nan 0.000 0.510 40 H N 1.104 120.169 119.070 -0.009 0.000 2.745 40 H HA 0.498 5.053 4.556 -0.000 0.000 0.373 40 H C 0.482 175.802 175.328 -0.014 0.000 1.226 40 H CA -0.584 55.457 56.048 -0.013 0.000 1.435 40 H CB 0.550 30.303 29.762 -0.016 0.000 1.461 40 H HN 0.413 nan 8.280 nan 0.000 0.616 41 A N 1.719 124.592 122.820 0.089 0.000 2.331 41 A HA 0.201 4.521 4.320 -0.000 0.000 0.283 41 A C -0.264 177.336 177.584 0.026 0.000 1.142 41 A CA -0.585 51.474 52.037 0.036 0.000 0.812 41 A CB 0.253 19.254 19.000 0.002 0.000 1.074 41 A HN 0.800 nan 8.150 nan 0.000 0.497 42 E N 1.878 122.092 120.200 0.023 0.000 2.489 42 E HA 0.404 4.754 4.350 -0.000 0.000 0.232 42 E C -1.273 175.339 176.600 0.019 0.000 0.990 42 E CA -0.386 56.025 56.400 0.017 0.000 0.768 42 E CB 1.490 31.203 29.700 0.021 0.000 1.270 42 E HN 0.406 nan 8.360 nan 0.000 0.423 43 V N 2.155 122.079 119.914 0.015 0.000 2.435 43 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 43 V C 0.351 176.469 176.094 0.040 0.000 1.030 43 V CA -1.084 61.234 62.300 0.030 0.000 0.881 43 V CB 1.255 33.097 31.823 0.032 0.000 0.983 43 V HN 0.531 nan 8.190 nan 0.000 0.445 44 N N 2.431 121.159 118.700 0.047 0.000 2.476 44 N HA 0.458 5.198 4.740 -0.000 0.000 0.275 44 N C 1.110 176.654 175.510 0.058 0.000 1.190 44 N CA -0.623 52.457 53.050 0.050 0.000 0.977 44 N CB 2.088 40.599 38.487 0.041 0.000 1.200 44 N HN 0.520 nan 8.380 nan 0.000 0.515 45 L N 0.534 121.791 121.223 0.056 0.000 2.083 45 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 45 L C 2.309 179.201 176.870 0.037 0.000 1.083 45 L CA 1.375 56.247 54.840 0.053 0.000 0.752 45 L CB -0.779 41.308 42.059 0.047 0.000 0.899 45 L HN 0.687 nan 8.230 nan 0.000 0.433 46 G N -0.431 108.385 108.800 0.027 0.000 2.499 46 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 46 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 46 G C 1.805 176.707 174.900 0.003 0.000 1.109 46 G CA 0.565 45.670 45.100 0.008 0.000 0.749 46 G HN 0.299 nan 8.290 nan 0.000 0.568 47 R N -0.364 120.161 120.500 0.042 0.000 2.140 47 R HA 0.220 4.560 4.340 -0.000 0.000 0.213 47 R C 2.368 178.732 176.300 0.106 0.000 1.059 47 R CA 0.246 56.398 56.100 0.087 0.000 1.000 47 R CB -0.121 30.263 30.300 0.140 0.000 0.910 47 R HN 0.416 nan 8.270 nan 0.000 0.455 48 I N 0.626 121.245 120.570 0.082 0.000 2.353 48 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 48 I C 2.180 178.324 176.117 0.045 0.000 1.119 48 I CA 1.001 62.353 61.300 0.087 0.000 1.417 48 I CB -0.159 37.892 38.000 0.085 0.000 1.078 48 I HN 0.158 nan 8.210 nan 0.000 0.421 49 E N 1.485 121.691 120.200 0.010 0.000 2.153 49 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 49 E C 2.229 178.783 176.600 -0.077 0.000 0.988 49 E CA 1.310 57.698 56.400 -0.021 0.000 0.811 49 E CB -0.112 29.575 29.700 -0.023 0.000 0.746 49 E HN 0.259 nan 8.360 nan 0.000 0.466 50 R N -1.417 118.989 120.500 -0.158 0.000 2.075 50 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 50 R C 1.249 177.275 176.300 -0.457 0.000 1.114 50 R CA 1.326 57.197 56.100 -0.382 0.000 0.972 50 R CB -0.072 29.848 30.300 -0.633 0.000 0.869 50 R HN 0.322 nan 8.270 nan 0.000 0.437 51 Y N -0.770 119.537 120.300 0.013 0.000 2.442 51 Y HA 0.415 4.965 4.550 -0.000 0.000 0.250 51 Y C 0.620 176.528 175.900 0.013 0.000 1.113 51 Y CA -0.380 57.727 58.100 0.011 0.000 1.273 51 Y CB 0.716 39.181 38.460 0.009 0.000 1.138 51 Y HN 0.060 nan 8.280 nan 0.000 0.522 52 A N 1.391 124.286 122.820 0.125 0.000 2.322 52 A HA 0.556 4.876 4.320 -0.000 0.000 0.269 52 A C -0.171 177.449 177.584 0.060 0.000 1.094 52 A CA -0.389 51.702 52.037 0.090 0.000 0.807 52 A CB 0.387 19.433 19.000 0.077 0.000 1.047 52 A HN 0.402 nan 8.150 nan 0.000 0.487 53 Q N 0.804 120.637 119.800 0.054 0.000 2.397 53 Q HA 0.525 4.865 4.340 -0.000 0.000 0.275 53 Q C -1.080 174.941 176.000 0.035 0.000 1.090 53 Q CA -0.807 55.020 55.803 0.040 0.000 0.809 53 Q CB 1.340 30.102 28.738 0.041 0.000 1.362 53 Q HN 0.685 nan 8.270 nan 0.000 0.431 54 E N 1.448 121.663 120.200 0.025 0.000 2.436 54 E HA -0.060 4.290 4.350 -0.000 0.000 0.262 54 E C -0.625 175.986 176.600 0.017 0.000 1.063 54 E CA 0.343 56.754 56.400 0.019 0.000 0.944 54 E CB 0.191 29.897 29.700 0.010 0.000 0.950 54 E HN 0.674 nan 8.360 nan 0.000 0.444 55 D N 1.932 122.338 120.400 0.011 0.000 2.699 55 D HA -0.200 4.440 4.640 -0.000 0.000 0.239 55 D C -0.455 175.854 176.300 0.015 0.000 1.136 55 D CA 1.314 55.313 54.000 -0.002 0.000 0.668 55 D CB -0.764 40.020 40.800 -0.026 0.000 1.060 55 D HN 0.555 nan 8.370 nan 0.000 0.429 56 E N 0.182 120.407 120.200 0.042 0.000 2.499 56 E HA 0.112 4.462 4.350 -0.000 0.000 0.327 56 E C -0.936 175.704 176.600 0.067 0.000 0.929 56 E CA -0.349 56.093 56.400 0.070 0.000 0.788 56 E CB 0.768 30.510 29.700 0.070 0.000 1.452 56 E HN -0.102 nan 8.360 nan 0.000 0.387 57 T N 2.198 116.799 114.554 0.079 0.000 2.908 57 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 57 T C 0.162 174.912 174.700 0.083 0.000 1.019 57 T CA 0.032 62.186 62.100 0.090 0.000 1.152 57 T CB 0.646 69.586 68.868 0.119 0.000 0.966 57 T HN 0.192 nan 8.240 nan 0.000 0.540 58 V N 5.153 125.124 119.914 0.094 0.000 2.368 58 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 58 V C 0.319 176.475 176.094 0.104 0.000 1.045 58 V CA -0.585 61.768 62.300 0.088 0.000 0.899 58 V CB 1.138 33.018 31.823 0.096 0.000 1.006 58 V HN 0.651 nan 8.190 nan 0.000 0.470 59 V N 6.441 126.403 119.914 0.079 0.000 2.407 59 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 59 V C -0.028 176.098 176.094 0.052 0.000 1.037 59 V CA -0.320 62.038 62.300 0.097 0.000 0.900 59 V CB 1.922 33.804 31.823 0.098 0.000 0.983 59 V HN 0.612 nan 8.190 nan 0.000 0.459 60 V N 8.367 128.303 119.914 0.036 0.000 2.334 60 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 60 V C -1.767 174.301 176.094 -0.042 0.000 1.016 60 V CA -1.408 60.884 62.300 -0.014 0.000 0.832 60 V CB 2.041 33.836 31.823 -0.048 0.000 0.999 60 V HN 0.785 nan 8.190 nan 0.000 0.439 61 P HA 0.258 nan 4.420 nan 0.000 0.237 61 P C 0.405 177.615 177.300 -0.150 0.000 1.723 61 P CA 0.606 63.654 63.100 -0.087 0.000 0.882 61 P CB 0.537 32.195 31.700 -0.070 0.000 1.810 62 G N -0.197 108.525 108.800 -0.131 0.000 2.637 62 G HA2 0.206 4.166 3.960 -0.000 0.000 0.112 62 G HA3 0.206 4.166 3.960 -0.000 0.000 0.112 62 G C -1.653 173.170 174.900 -0.127 0.000 1.181 62 G CA -0.422 44.612 45.100 -0.110 0.000 1.150 62 G HN 0.181 nan 8.290 nan 0.000 0.561 63 K N 0.034 120.378 120.400 -0.094 0.000 2.316 63 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 63 K C -1.216 175.312 176.600 -0.119 0.000 0.934 63 K CA -0.558 55.646 56.287 -0.139 0.000 0.802 63 K CB 2.371 34.831 32.500 -0.066 0.000 1.171 63 K HN 0.263 nan 8.250 nan 0.000 0.426 64 V N 5.452 125.261 119.914 -0.176 0.000 2.394 64 V HA 0.381 4.501 4.120 -0.000 0.000 0.282 64 V C -0.001 176.121 176.094 0.047 0.000 1.031 64 V CA -0.768 61.508 62.300 -0.041 0.000 0.881 64 V CB 1.039 32.873 31.823 0.018 0.000 0.982 64 V HN 0.664 nan 8.190 nan 0.000 0.451 65 L N 3.096 124.352 121.223 0.055 0.000 2.331 65 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 65 L C 1.269 178.181 176.870 0.071 0.000 1.015 65 L CA -0.612 54.265 54.840 0.061 0.000 0.807 65 L CB 1.302 43.385 42.059 0.040 0.000 1.293 65 L HN 0.721 nan 8.230 nan 0.000 0.451 66 G N -0.055 108.781 108.800 0.060 0.000 3.678 66 G HA2 0.169 4.129 3.960 -0.000 0.000 0.287 66 G HA3 0.169 4.129 3.960 -0.000 0.000 0.287 66 G C 0.111 175.034 174.900 0.038 0.000 1.280 66 G CA -0.038 45.093 45.100 0.053 0.000 1.118 66 G HN 0.393 nan 8.290 nan 0.000 0.563 67 S N -0.154 115.567 115.700 0.036 0.000 2.585 67 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 67 S C 0.789 175.404 174.600 0.025 0.000 1.241 67 S CA 0.600 58.816 58.200 0.027 0.000 1.041 67 S CB 1.275 64.490 63.200 0.025 0.000 0.987 67 S HN 1.358 nan 8.310 nan 0.000 0.512 68 G N 1.091 109.901 108.800 0.018 0.000 2.760 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.246 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.246 68 G C -1.025 173.882 174.900 0.012 0.000 1.359 68 G CA -0.529 44.578 45.100 0.012 0.000 0.861 68 G HN 0.926 nan 8.290 nan 0.000 0.541 69 V N 0.067 119.985 119.914 0.006 0.000 2.581 69 V HA 0.748 4.868 4.120 -0.000 0.000 0.303 69 V C 0.123 176.219 176.094 0.003 0.000 1.041 69 V CA -0.608 61.694 62.300 0.004 0.000 0.907 69 V CB 1.558 33.380 31.823 -0.001 0.000 0.994 69 V HN 1.137 nan 8.190 nan 0.000 0.442 70 L N 3.619 124.846 121.223 0.007 0.000 2.349 70 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 70 L C 0.440 177.312 176.870 0.003 0.000 0.996 70 L CA 0.642 55.487 54.840 0.008 0.000 0.825 70 L CB 1.809 43.879 42.059 0.018 0.000 1.243 70 L HN 0.736 nan 8.230 nan 0.000 0.412 71 Q N 2.430 122.230 119.800 -0.000 0.000 2.431 71 Q HA 0.235 4.575 4.340 -0.000 0.000 0.244 71 Q C -0.212 175.788 176.000 -0.000 0.000 0.880 71 Q CA -0.079 55.723 55.803 -0.002 0.000 0.954 71 Q CB 0.620 29.354 28.738 -0.006 0.000 1.105 71 Q HN 0.544 nan 8.270 nan 0.000 0.558 72 K N 2.251 122.652 120.400 0.002 0.000 2.489 72 K HA -0.033 4.287 4.320 -0.000 0.000 0.278 72 K C -0.413 176.192 176.600 0.008 0.000 1.000 72 K CA 0.147 56.437 56.287 0.005 0.000 1.012 72 K CB 0.314 32.820 32.500 0.009 0.000 0.903 72 K HN -0.045 nan 8.250 nan 0.000 0.485 73 D N 3.531 123.935 120.400 0.006 0.000 2.551 73 D HA 0.094 4.734 4.640 -0.000 0.000 0.223 73 D C -0.678 175.629 176.300 0.012 0.000 1.144 73 D CA -0.474 53.530 54.000 0.006 0.000 1.025 73 D CB -0.036 40.765 40.800 0.002 0.000 1.085 73 D HN 0.252 nan 8.370 nan 0.000 0.506 74 V N 0.135 120.060 119.914 0.019 0.000 2.769 74 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 74 V C 0.358 176.473 176.094 0.036 0.000 1.058 74 V CA -0.833 61.486 62.300 0.031 0.000 0.952 74 V CB 1.814 33.663 31.823 0.043 0.000 1.019 74 V HN 0.171 nan 8.190 nan 0.000 0.445 75 T N 2.977 117.560 114.554 0.048 0.000 2.733 75 T HA 0.556 4.906 4.350 -0.000 0.000 0.294 75 T C -0.281 174.476 174.700 0.096 0.000 0.956 75 T CA -0.133 62.002 62.100 0.058 0.000 0.987 75 T CB 0.916 69.818 68.868 0.057 0.000 0.920 75 T HN 0.667 nan 8.240 nan 0.000 0.470 76 V N 3.340 123.326 119.914 0.120 0.000 2.394 76 V HA 0.728 4.848 4.120 -0.000 0.000 0.282 76 V C 0.265 176.543 176.094 0.307 0.000 1.031 76 V CA -0.949 61.475 62.300 0.207 0.000 0.881 76 V CB 1.204 33.187 31.823 0.265 0.000 0.982 76 V HN 0.996 nan 8.190 nan 0.000 0.451 77 A N 4.207 127.185 122.820 0.262 0.000 2.318 77 A HA 0.992 5.312 4.320 -0.000 0.000 0.324 77 A C -0.058 177.613 177.584 0.146 0.000 1.170 77 A CA 0.019 52.215 52.037 0.265 0.000 0.810 77 A CB 1.343 20.477 19.000 0.224 0.000 1.198 77 A HN 1.458 nan 8.150 nan 0.000 0.484 78 A N 1.412 124.243 122.820 0.019 0.000 2.588 78 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 78 A C 0.465 177.888 177.584 -0.269 0.000 1.136 78 A CA 0.030 51.906 52.037 -0.269 0.000 0.681 78 A CB -0.009 18.586 19.000 -0.675 0.000 1.282 78 A HN 1.154 nan 8.150 nan 0.000 0.421 79 V N 0.077 119.841 119.914 -0.250 0.000 2.548 79 V HA 0.114 4.234 4.120 -0.000 0.000 0.249 79 V C 0.507 176.493 176.094 -0.179 0.000 1.055 79 V CA 2.249 64.453 62.300 -0.160 0.000 1.065 79 V CB -0.621 31.130 31.823 -0.121 0.000 0.681 79 V HN 0.830 nan 8.190 nan 0.000 0.462 80 D N -2.353 117.835 120.400 -0.354 0.000 2.720 80 D HA 0.369 5.009 4.640 -0.000 0.000 0.239 80 D C -1.858 174.149 176.300 -0.489 0.000 1.218 80 D CA -0.475 53.362 54.000 -0.270 0.000 0.748 80 D CB 1.722 42.479 40.800 -0.072 0.000 1.387 80 D HN -0.034 nan 8.370 nan 0.000 0.438 81 F N 0.702 120.662 119.950 0.017 0.000 2.563 81 F HA 0.456 4.982 4.527 -0.000 0.000 0.316 81 F C 1.095 176.904 175.800 0.016 0.000 1.076 81 F CA -0.832 57.178 58.000 0.018 0.000 0.921 81 F CB 1.787 40.797 39.000 0.016 0.000 1.209 81 F HN 0.144 nan 8.300 nan 0.000 0.462 82 S N 0.464 116.276 115.700 0.186 0.000 2.600 82 S HA 0.345 4.815 4.470 -0.000 0.000 0.265 82 S C 1.318 175.987 174.600 0.114 0.000 1.325 82 S CA -0.206 58.063 58.200 0.114 0.000 1.002 82 S CB 1.045 64.293 63.200 0.079 0.000 0.921 82 S HN 0.947 nan 8.310 nan 0.000 0.554 83 G N 0.649 109.493 108.800 0.073 0.000 2.476 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 83 G C 1.267 176.192 174.900 0.042 0.000 1.164 83 G CA 1.373 46.504 45.100 0.052 0.000 0.768 83 G HN 0.747 nan 8.290 nan 0.000 0.560 84 T N 1.365 115.945 114.554 0.044 0.000 2.777 84 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 84 T C 2.819 177.545 174.700 0.044 0.000 1.040 84 T CA 1.395 63.516 62.100 0.036 0.000 1.141 84 T CB -0.354 68.534 68.868 0.033 0.000 0.868 84 T HN 0.396 nan 8.240 nan 0.000 0.444 85 A N 1.640 124.507 122.820 0.078 0.000 1.841 85 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 85 A C 2.172 179.797 177.584 0.068 0.000 1.199 85 A CA 2.131 54.234 52.037 0.111 0.000 0.621 85 A CB -0.893 18.226 19.000 0.199 0.000 0.835 85 A HN 0.594 nan 8.150 nan 0.000 0.445 86 E N -1.299 118.929 120.200 0.047 0.000 2.171 86 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 86 E C 1.965 178.496 176.600 -0.114 0.000 0.997 86 E CA 1.702 58.010 56.400 -0.154 0.000 0.810 86 E CB -0.157 29.452 29.700 -0.152 0.000 0.738 86 E HN 0.575 nan 8.360 nan 0.000 0.467 87 T N 0.165 114.693 114.554 -0.044 0.000 2.770 87 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 87 T C 1.624 176.306 174.700 -0.029 0.000 1.039 87 T CA 1.117 63.195 62.100 -0.036 0.000 1.142 87 T CB -0.020 68.839 68.868 -0.015 0.000 0.868 87 T HN 0.130 nan 8.240 nan 0.000 0.435 88 K N 0.541 120.935 120.400 -0.011 0.000 2.097 88 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 88 K C 2.143 178.735 176.600 -0.013 0.000 1.049 88 K CA 1.055 57.339 56.287 -0.005 0.000 0.933 88 K CB -0.262 32.245 32.500 0.012 0.000 0.717 88 K HN 0.356 nan 8.250 nan 0.000 0.442 89 I N 1.370 121.925 120.570 -0.025 0.000 2.133 89 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 89 I C 1.612 177.697 176.117 -0.054 0.000 1.074 89 I CA 1.219 62.498 61.300 -0.036 0.000 1.342 89 I CB -0.329 37.633 38.000 -0.064 0.000 1.053 89 I HN 0.096 nan 8.210 nan 0.000 0.404 90 D N 0.595 120.945 120.400 -0.083 0.000 2.315 90 D HA -0.213 4.427 4.640 -0.000 0.000 0.211 90 D C 2.166 178.440 176.300 -0.043 0.000 0.977 90 D CA 1.056 55.012 54.000 -0.072 0.000 0.894 90 D CB -0.180 40.570 40.800 -0.084 0.000 0.910 90 D HN 0.486 nan 8.370 nan 0.000 0.490 91 Q N -0.446 119.335 119.800 -0.033 0.000 2.049 91 Q HA -0.067 4.272 4.340 -0.000 0.000 0.198 91 Q C 2.088 178.078 176.000 -0.017 0.000 0.971 91 Q CA 1.258 57.048 55.803 -0.021 0.000 0.833 91 Q CB 0.323 29.052 28.738 -0.015 0.000 0.896 91 Q HN 0.354 nan 8.270 nan 0.000 0.434 92 V N -4.898 115.007 119.914 -0.015 0.000 3.528 92 V HA 0.516 4.636 4.120 -0.000 0.000 0.294 92 V C 0.505 176.593 176.094 -0.009 0.000 1.404 92 V CA 0.452 62.747 62.300 -0.010 0.000 1.065 92 V CB 0.601 32.421 31.823 -0.005 0.000 0.904 92 V HN 0.268 nan 8.190 nan 0.000 0.435 93 G N 0.024 108.814 108.800 -0.016 0.000 2.899 93 G HA2 0.545 4.505 3.960 -0.000 0.000 0.137 93 G HA3 0.545 4.505 3.960 -0.000 0.000 0.137 93 G C -1.435 173.447 174.900 -0.029 0.000 1.198 93 G CA 0.094 45.186 45.100 -0.014 0.000 1.126 93 G HN 0.294 nan 8.290 nan 0.000 0.589 94 E N -0.427 119.753 120.200 -0.033 0.000 2.307 94 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 94 E C -0.986 175.559 176.600 -0.092 0.000 0.900 94 E CA -0.802 55.562 56.400 -0.059 0.000 0.790 94 E CB 1.830 31.510 29.700 -0.033 0.000 1.261 94 E HN 0.754 nan 8.360 nan 0.000 0.405 95 A N 3.666 126.357 122.820 -0.215 0.000 2.276 95 A HA 0.585 4.905 4.320 -0.000 0.000 0.300 95 A C -0.677 176.718 177.584 -0.315 0.000 1.235 95 A CA -0.377 51.385 52.037 -0.457 0.000 0.867 95 A CB 0.748 19.171 19.000 -0.961 0.000 1.137 95 A HN 0.313 nan 8.150 nan 0.000 0.527 96 V N 2.434 122.315 119.914 -0.055 0.000 2.769 96 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 96 V C 0.681 176.933 176.094 0.263 0.000 1.061 96 V CA -0.338 62.005 62.300 0.071 0.000 0.931 96 V CB 2.142 34.014 31.823 0.081 0.000 1.010 96 V HN 1.101 nan 8.190 nan 0.000 0.433 97 S N 3.168 118.978 115.700 0.184 0.000 2.592 97 S HA 0.263 4.733 4.470 -0.000 0.000 0.271 97 S C 0.728 175.382 174.600 0.090 0.000 1.326 97 S CA -0.294 58.017 58.200 0.186 0.000 1.024 97 S CB 0.918 64.179 63.200 0.102 0.000 0.921 97 S HN 0.538 nan 8.310 nan 0.000 0.527 98 L N 1.518 122.764 121.223 0.038 0.000 2.275 98 L HA 0.117 4.457 4.340 -0.000 0.000 0.215 98 L C 2.215 178.995 176.870 -0.149 0.000 1.119 98 L CA 1.666 56.482 54.840 -0.041 0.000 0.790 98 L CB -1.221 40.811 42.059 -0.046 0.000 0.919 98 L HN 0.844 nan 8.230 nan 0.000 0.443 99 E N -1.250 118.891 120.200 -0.098 0.000 2.152 99 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 99 E C 2.163 178.688 176.600 -0.125 0.000 0.983 99 E CA 0.832 57.157 56.400 -0.125 0.000 0.818 99 E CB -0.032 29.625 29.700 -0.071 0.000 0.758 99 E HN 0.550 nan 8.360 nan 0.000 0.467 100 Q N -0.050 119.707 119.800 -0.072 0.000 2.020 100 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 100 Q C 2.315 178.274 176.000 -0.068 0.000 0.974 100 Q CA 1.177 56.950 55.803 -0.049 0.000 0.829 100 Q CB -0.216 28.519 28.738 -0.005 0.000 0.894 100 Q HN 0.295 nan 8.270 nan 0.000 0.433 101 A N 1.232 124.014 122.820 -0.062 0.000 1.927 101 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 101 A C 2.042 179.517 177.584 -0.182 0.000 1.185 101 A CA 1.518 53.538 52.037 -0.028 0.000 0.639 101 A CB -0.886 18.156 19.000 0.071 0.000 0.820 101 A HN 0.359 nan 8.150 nan 0.000 0.451 102 I N -1.013 119.260 120.570 -0.494 0.000 2.286 102 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 102 I C 2.573 178.541 176.117 -0.248 0.000 1.115 102 I CA 1.822 62.733 61.300 -0.648 0.000 1.392 102 I CB -0.329 37.260 38.000 -0.686 0.000 1.065 102 I HN 0.560 nan 8.210 nan 0.000 0.418 103 E N 1.061 121.170 120.200 -0.153 0.000 2.112 103 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 103 E C 1.867 178.458 176.600 -0.016 0.000 0.979 103 E CA 0.922 57.281 56.400 -0.070 0.000 0.814 103 E CB 0.167 29.833 29.700 -0.057 0.000 0.762 103 E HN 0.416 nan 8.360 nan 0.000 0.460 104 N N 0.911 119.612 118.700 0.002 0.000 2.216 104 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 104 N C 0.480 176.041 175.510 0.085 0.000 1.017 104 N CA 0.933 54.007 53.050 0.041 0.000 0.861 104 N CB -0.086 38.431 38.487 0.050 0.000 0.986 104 N HN 0.063 nan 8.380 nan 0.000 0.428 105 N N 0.275 119.058 118.700 0.139 0.000 2.752 105 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 105 N C -2.287 173.437 175.510 0.358 0.000 1.562 105 N CA -1.769 51.420 53.050 0.231 0.000 0.788 105 N CB 1.053 39.711 38.487 0.286 0.000 1.192 105 N HN -0.086 nan 8.380 nan 0.000 0.503 106 P HA -0.069 nan 4.420 nan 0.000 0.222 106 P C 0.265 177.791 177.300 0.377 0.000 1.147 106 P CA 1.032 64.293 63.100 0.268 0.000 0.790 106 P CB 0.584 32.351 31.700 0.111 0.000 0.780 107 E N -0.385 119.964 120.200 0.248 0.000 2.482 107 E HA 0.194 4.544 4.350 -0.000 0.000 0.196 107 E C 1.310 177.945 176.600 0.059 0.000 1.047 107 E CA 0.514 56.999 56.400 0.141 0.000 0.869 107 E CB -1.102 28.649 29.700 0.085 0.000 0.836 107 E HN 0.210 nan 8.360 nan 0.000 0.520 108 G N 1.653 110.528 108.800 0.124 0.000 2.371 108 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.299 108 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.299 108 G C 0.081 174.845 174.900 -0.225 0.000 1.014 108 G CA 0.543 45.469 45.100 -0.291 0.000 1.097 108 G HN 0.329 nan 8.290 nan 0.000 0.512 109 S N -0.002 115.668 115.700 -0.049 0.000 2.617 109 S HA 0.634 5.104 4.470 -0.000 0.000 0.283 109 S C 0.513 175.133 174.600 0.033 0.000 1.189 109 S CA -0.273 57.894 58.200 -0.055 0.000 1.036 109 S CB 1.095 64.325 63.200 0.051 0.000 1.014 109 S HN 0.858 nan 8.310 nan 0.000 0.522 110 H N -1.451 117.590 119.070 -0.049 0.000 2.591 110 H HA -0.116 4.440 4.556 -0.000 0.000 0.325 110 H C -0.808 174.499 175.328 -0.035 0.000 1.096 110 H CA 0.734 56.763 56.048 -0.032 0.000 1.108 110 H CB -1.574 28.183 29.762 -0.008 0.000 1.590 110 H HN 0.564 nan 8.280 nan 0.000 0.399 111 V N 1.497 121.400 119.914 -0.018 0.000 2.733 111 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 111 V C -0.394 175.664 176.094 -0.060 0.000 1.084 111 V CA -0.943 61.335 62.300 -0.036 0.000 0.905 111 V CB 2.527 34.282 31.823 -0.112 0.000 1.010 111 V HN 0.463 nan 8.190 nan 0.000 0.424 112 R N 4.758 125.247 120.500 -0.019 0.000 2.294 112 R HA 0.686 5.026 4.340 -0.000 0.000 0.319 112 R C -1.425 174.863 176.300 -0.021 0.000 0.984 112 R CA -0.271 55.817 56.100 -0.020 0.000 0.861 112 R CB 1.706 32.015 30.300 0.015 0.000 1.104 112 R HN 0.545 nan 8.270 nan 0.000 0.451 113 V N 6.621 126.508 119.914 -0.045 0.000 2.432 113 V HA 0.324 4.444 4.120 -0.000 0.000 0.271 113 V C 0.112 176.188 176.094 -0.030 0.000 1.046 113 V CA -0.307 61.970 62.300 -0.039 0.000 0.945 113 V CB 0.951 32.739 31.823 -0.059 0.000 0.992 113 V HN 0.625 nan 8.190 nan 0.000 0.471 114 I N 6.265 126.830 120.570 -0.008 0.000 2.545 114 I HA 0.679 4.849 4.170 -0.000 0.000 0.292 114 I C 0.035 176.151 176.117 -0.001 0.000 1.040 114 I CA -0.465 60.835 61.300 0.000 0.000 1.068 114 I CB 2.094 40.122 38.000 0.048 0.000 1.251 114 I HN 0.817 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.495 120.500 -0.008 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 115 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535