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 1s72_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 0.006 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 1.008 121.415 120.400 0.011 0.000 2.168 2 K HA 0.500 4.820 4.320 -0.000 0.000 0.258 2 K C 0.829 177.433 176.600 0.008 0.000 1.010 2 K CA -0.139 56.156 56.287 0.013 0.000 0.929 2 K CB 0.968 33.483 32.500 0.024 0.000 0.998 2 K HN 0.259 nan 8.250 nan 0.000 0.479 3 T N 0.079 114.636 114.554 0.006 0.000 3.038 3 T HA -0.023 4.326 4.350 -0.000 0.000 0.244 3 T C 0.449 175.152 174.700 0.005 0.000 1.016 3 T CA 0.054 62.156 62.100 0.003 0.000 1.098 3 T CB 0.048 68.916 68.868 -0.000 0.000 0.954 3 T HN 0.424 nan 8.240 nan 0.000 0.469 4 N N 2.562 121.267 118.700 0.008 0.000 2.431 4 N HA 0.094 4.834 4.740 -0.000 0.000 0.265 4 N C -2.157 173.358 175.510 0.009 0.000 1.184 4 N CA -1.580 51.476 53.050 0.009 0.000 0.943 4 N CB 1.637 40.133 38.487 0.014 0.000 1.080 4 N HN 0.055 nan 8.380 nan 0.000 0.477 5 P HA -0.042 nan 4.420 nan 0.000 0.220 5 P C 0.958 178.259 177.300 0.002 0.000 1.148 5 P CA 1.126 64.228 63.100 0.003 0.000 0.803 5 P CB 0.380 32.081 31.700 0.002 0.000 0.782 6 R N -0.746 119.755 120.500 0.003 0.000 2.057 6 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 6 R C 2.183 178.483 176.300 -0.001 0.000 1.136 6 R CA 0.979 57.079 56.100 0.000 0.000 0.952 6 R CB -1.595 28.707 30.300 0.003 0.000 0.848 6 R HN 0.172 nan 8.270 nan 0.000 0.430 7 L N 1.132 122.359 121.223 0.007 0.000 2.127 7 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 7 L C 2.355 179.230 176.870 0.008 0.000 1.089 7 L CA 1.743 56.590 54.840 0.012 0.000 0.757 7 L CB -0.572 41.506 42.059 0.032 0.000 0.899 7 L HN 0.048 nan 8.230 nan 0.000 0.434 8 S N -1.401 114.303 115.700 0.008 0.000 2.355 8 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 8 S C 2.071 176.669 174.600 -0.004 0.000 1.031 8 S CA 1.545 59.748 58.200 0.005 0.000 0.993 8 S CB -0.336 62.867 63.200 0.006 0.000 0.859 8 S HN 0.668 nan 8.310 nan 0.000 0.453 9 S N 1.539 117.234 115.700 -0.008 0.000 2.383 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 9 S C 1.715 176.298 174.600 -0.028 0.000 1.026 9 S CA 1.145 59.335 58.200 -0.017 0.000 0.981 9 S CB -0.542 62.648 63.200 -0.017 0.000 0.818 9 S HN 0.477 nan 8.310 nan 0.000 0.472 10 L N 2.271 123.475 121.223 -0.031 0.000 2.012 10 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 10 L C 1.891 178.730 176.870 -0.052 0.000 1.073 10 L CA 1.655 56.464 54.840 -0.051 0.000 0.748 10 L CB -0.760 41.272 42.059 -0.046 0.000 0.891 10 L HN 0.287 nan 8.230 nan 0.000 0.431 11 I N -0.263 120.289 120.570 -0.030 0.000 2.208 11 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 11 I C 2.555 178.662 176.117 -0.016 0.000 1.097 11 I CA 1.366 62.654 61.300 -0.019 0.000 1.363 11 I CB -0.633 37.365 38.000 -0.003 0.000 1.051 11 I HN 0.420 nan 8.210 nan 0.000 0.413 12 A N 0.131 122.941 122.820 -0.017 0.000 1.969 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 12 A C 1.928 179.497 177.584 -0.025 0.000 1.169 12 A CA 1.756 53.785 52.037 -0.013 0.000 0.635 12 A CB -0.441 18.552 19.000 -0.011 0.000 0.810 12 A HN 0.349 nan 8.150 nan 0.000 0.445 13 D N 0.048 120.420 120.400 -0.046 0.000 2.149 13 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 13 D C 1.913 178.156 176.300 -0.095 0.000 0.972 13 D CA 0.790 54.748 54.000 -0.071 0.000 0.835 13 D CB -0.273 40.471 40.800 -0.094 0.000 0.966 13 D HN 0.431 nan 8.370 nan 0.000 0.476 14 L N 0.619 121.784 121.223 -0.096 0.000 2.131 14 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 14 L C 2.362 179.250 176.870 0.030 0.000 1.092 14 L CA 1.164 55.955 54.840 -0.082 0.000 0.759 14 L CB -0.121 41.920 42.059 -0.030 0.000 0.903 14 L HN -0.035 nan 8.230 nan 0.000 0.435 15 K N -0.940 119.474 120.400 0.022 0.000 2.031 15 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 15 K C 2.364 178.989 176.600 0.041 0.000 1.049 15 K CA 1.407 57.719 56.287 0.043 0.000 0.939 15 K CB -0.264 32.251 32.500 0.025 0.000 0.717 15 K HN 0.053 nan 8.250 nan 0.000 0.438 16 S N 0.568 116.278 115.700 0.016 0.000 2.402 16 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 16 S C 1.925 176.545 174.600 0.033 0.000 1.030 16 S CA 1.356 59.565 58.200 0.015 0.000 1.003 16 S CB -0.155 63.043 63.200 -0.004 0.000 0.813 16 S HN 0.390 nan 8.310 nan 0.000 0.477 17 A N 0.481 123.324 122.820 0.038 0.000 1.970 17 A HA 0.465 4.785 4.320 -0.000 0.000 0.216 17 A C 2.304 180.006 177.584 0.196 0.000 1.170 17 A CA 1.265 53.356 52.037 0.091 0.000 0.645 17 A CB -0.927 18.076 19.000 0.006 0.000 0.816 17 A HN 0.669 nan 8.150 nan 0.000 0.447 18 A N -0.294 122.646 122.820 0.201 0.000 2.067 18 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 18 A C 2.188 179.828 177.584 0.093 0.000 1.156 18 A CA 1.108 53.252 52.037 0.177 0.000 0.683 18 A CB -0.248 18.851 19.000 0.164 0.000 0.808 18 A HN 0.531 nan 8.150 nan 0.000 0.455 19 R N -0.628 119.916 120.500 0.074 0.000 2.055 19 R HA 0.039 4.379 4.340 -0.000 0.000 0.221 19 R C 2.486 178.811 176.300 0.043 0.000 1.154 19 R CA 1.342 57.470 56.100 0.046 0.000 0.975 19 R CB -0.406 29.916 30.300 0.035 0.000 0.869 19 R HN 0.432 nan 8.270 nan 0.000 0.437 20 S N 0.864 116.592 115.700 0.046 0.000 2.349 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.216 20 S C 1.118 175.746 174.600 0.047 0.000 1.033 20 S CA 0.935 59.159 58.200 0.040 0.000 1.021 20 S CB -0.167 63.056 63.200 0.037 0.000 0.968 20 S HN 0.193 nan 8.310 nan 0.000 0.426 21 S N 0.463 116.204 115.700 0.069 0.000 2.617 21 S HA 0.350 4.820 4.470 -0.000 0.000 0.255 21 S C 1.530 176.165 174.600 0.058 0.000 1.318 21 S CA -0.025 58.219 58.200 0.074 0.000 0.978 21 S CB 0.320 63.591 63.200 0.119 0.000 0.961 21 S HN 0.557 nan 8.310 nan 0.000 0.582 22 G N -0.114 108.709 108.800 0.038 0.000 2.848 22 G HA2 0.293 4.253 3.960 -0.000 0.000 0.208 22 G HA3 0.293 4.253 3.960 -0.000 0.000 0.208 22 G C 0.678 175.568 174.900 -0.017 0.000 1.152 22 G CA 0.052 45.157 45.100 0.007 0.000 0.789 22 G HN 0.850 nan 8.290 nan 0.000 0.531 23 G N -0.715 108.084 108.800 -0.001 0.000 2.460 23 G HA2 0.381 4.341 3.960 -0.000 0.000 0.230 23 G HA3 0.381 4.341 3.960 -0.000 0.000 0.230 23 G C 0.829 175.676 174.900 -0.089 0.000 1.248 23 G CA 0.391 45.434 45.100 -0.096 0.000 0.863 23 G HN 0.596 nan 8.290 nan 0.000 0.549 24 A N 1.065 123.777 122.820 -0.180 0.000 2.140 24 A HA 0.300 4.620 4.320 -0.000 0.000 0.199 24 A C 2.250 179.745 177.584 -0.148 0.000 1.416 24 A CA 1.165 53.131 52.037 -0.118 0.000 1.018 24 A CB -0.116 18.818 19.000 -0.111 0.000 1.117 24 A HN 1.247 nan 8.150 nan 0.000 0.480 25 V N -2.850 116.876 119.914 -0.312 0.000 2.307 25 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 25 V C 2.192 178.225 176.094 -0.102 0.000 1.045 25 V CA 1.671 63.777 62.300 -0.323 0.000 1.024 25 V CB -1.847 29.594 31.823 -0.637 0.000 0.651 25 V HN 0.678 nan 8.190 nan 0.000 0.449 26 W N 1.528 122.818 121.300 -0.017 0.000 2.318 26 W HA -0.076 4.584 4.660 -0.000 0.000 0.313 26 W C 2.739 179.245 176.519 -0.021 0.000 1.221 26 W CA 0.733 58.068 57.345 -0.017 0.000 1.266 26 W CB -0.884 28.570 29.460 -0.011 0.000 1.150 26 W HN 0.380 nan 8.180 nan 0.000 0.496 27 G N -0.267 108.653 108.800 0.199 0.000 2.408 27 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 27 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 27 G C 0.871 175.809 174.900 0.064 0.000 1.150 27 G CA 1.538 46.701 45.100 0.105 0.000 0.776 27 G HN 0.196 nan 8.290 nan 0.000 0.542 28 D N -0.249 120.176 120.400 0.041 0.000 2.097 28 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 28 D C 2.697 179.011 176.300 0.024 0.000 0.989 28 D CA 0.773 54.780 54.000 0.012 0.000 0.827 28 D CB -0.025 40.762 40.800 -0.022 0.000 0.966 28 D HN 0.131 nan 8.370 nan 0.000 0.456 29 V N 0.560 120.515 119.914 0.067 0.000 2.427 29 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 29 V C 2.399 178.506 176.094 0.021 0.000 1.051 29 V CA 1.633 63.969 62.300 0.061 0.000 1.048 29 V CB -0.742 31.184 31.823 0.172 0.000 0.666 29 V HN 0.265 nan 8.190 nan 0.000 0.456 30 A N -0.251 122.600 122.820 0.052 0.000 1.902 30 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 30 A C 2.182 179.768 177.584 0.003 0.000 1.181 30 A CA 1.869 53.919 52.037 0.023 0.000 0.623 30 A CB -0.431 18.595 19.000 0.043 0.000 0.818 30 A HN 0.607 nan 8.150 nan 0.000 0.443 31 E N -1.116 119.090 120.200 0.009 0.000 2.150 31 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 31 E C 2.249 178.846 176.600 -0.005 0.000 0.985 31 E CA 1.035 57.438 56.400 0.006 0.000 0.814 31 E CB -0.058 29.647 29.700 0.009 0.000 0.752 31 E HN 0.426 nan 8.360 nan 0.000 0.466 32 R N 1.137 121.617 120.500 -0.033 0.000 2.115 32 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 32 R C 1.854 178.053 176.300 -0.170 0.000 1.100 32 R CA 1.054 57.116 56.100 -0.064 0.000 0.980 32 R CB -0.443 29.809 30.300 -0.080 0.000 0.875 32 R HN 0.174 nan 8.270 nan 0.000 0.445 33 L N -0.011 121.080 121.223 -0.220 0.000 2.217 33 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 33 L C 2.063 178.955 176.870 0.038 0.000 1.107 33 L CA 1.235 55.873 54.840 -0.336 0.000 0.783 33 L CB -0.367 41.580 42.059 -0.188 0.000 0.919 33 L HN 0.282 nan 8.230 nan 0.000 0.442 34 E N 0.174 120.399 120.200 0.041 0.000 2.208 34 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 34 E C 0.615 177.284 176.600 0.114 0.000 0.988 34 E CA 0.517 56.962 56.400 0.075 0.000 0.828 34 E CB 0.289 30.012 29.700 0.039 0.000 0.763 34 E HN 0.378 nan 8.360 nan 0.000 0.478 35 K N 1.074 121.558 120.400 0.140 0.000 2.180 35 K HA 0.126 4.446 4.320 -0.000 0.000 0.251 35 K C -2.507 174.196 176.600 0.171 0.000 1.014 35 K CA -1.795 54.572 56.287 0.133 0.000 0.913 35 K CB 0.125 32.691 32.500 0.109 0.000 1.008 35 K HN -0.186 nan 8.250 nan 0.000 0.490 36 P HA -0.080 nan 4.420 nan 0.000 0.263 36 P C 0.023 177.176 177.300 -0.245 0.000 1.175 36 P CA 0.533 63.600 63.100 -0.056 0.000 0.761 36 P CB 0.427 32.107 31.700 -0.033 0.000 0.794 37 R N 3.082 123.328 120.500 -0.424 0.000 2.133 37 R HA -0.251 4.089 4.340 -0.000 0.000 0.247 37 R C 2.243 178.318 176.300 -0.376 0.000 1.151 37 R CA 1.964 57.645 56.100 -0.697 0.000 0.971 37 R CB -0.346 29.737 30.300 -0.362 0.000 0.866 37 R HN 0.574 nan 8.270 nan 0.000 0.447 38 R N 0.123 120.516 120.500 -0.177 0.000 2.193 38 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 38 R C 1.758 178.042 176.300 -0.027 0.000 1.110 38 R CA 1.802 57.855 56.100 -0.079 0.000 0.988 38 R CB -0.602 29.669 30.300 -0.048 0.000 0.871 38 R HN 0.223 nan 8.270 nan 0.000 0.458 39 T N -2.627 111.928 114.554 0.001 0.000 3.065 39 T HA 0.032 4.382 4.350 -0.000 0.000 0.252 39 T C 0.561 175.362 174.700 0.169 0.000 1.099 39 T CA -0.261 61.887 62.100 0.079 0.000 1.063 39 T CB -0.399 68.524 68.868 0.091 0.000 0.948 39 T HN 0.357 nan 8.240 nan 0.000 0.506 40 H N 1.482 120.548 119.070 -0.008 0.000 2.929 40 H HA 0.444 5.000 4.556 -0.000 0.000 0.358 40 H C 0.774 176.094 175.328 -0.013 0.000 1.111 40 H CA -0.474 55.567 56.048 -0.011 0.000 1.409 40 H CB 0.529 30.282 29.762 -0.015 0.000 1.373 40 H HN 0.459 nan 8.280 nan 0.000 0.610 41 A N 2.567 125.439 122.820 0.087 0.000 2.462 41 A HA 0.110 4.430 4.320 -0.000 0.000 0.243 41 A C -0.026 177.576 177.584 0.030 0.000 1.076 41 A CA -0.226 51.833 52.037 0.037 0.000 0.773 41 A CB 0.176 19.177 19.000 0.001 0.000 1.010 41 A HN 0.835 nan 8.150 nan 0.000 0.493 42 E N 1.389 121.602 120.200 0.021 0.000 2.580 42 E HA 0.408 4.758 4.350 -0.000 0.000 0.248 42 E C -1.510 175.099 176.600 0.015 0.000 1.018 42 E CA -0.357 56.051 56.400 0.013 0.000 0.775 42 E CB 1.686 31.397 29.700 0.018 0.000 1.378 42 E HN 0.381 nan 8.360 nan 0.000 0.401 43 V N 2.476 122.395 119.914 0.008 0.000 2.513 43 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 43 V C 0.299 176.411 176.094 0.029 0.000 1.035 43 V CA -1.026 61.288 62.300 0.024 0.000 0.889 43 V CB 1.595 33.435 31.823 0.028 0.000 0.988 43 V HN 0.553 nan 8.190 nan 0.000 0.440 44 N N 2.200 120.922 118.700 0.037 0.000 2.458 44 N HA 0.449 5.189 4.740 -0.000 0.000 0.271 44 N C 1.076 176.613 175.510 0.044 0.000 1.210 44 N CA -0.610 52.463 53.050 0.038 0.000 0.978 44 N CB 1.856 40.362 38.487 0.031 0.000 1.206 44 N HN 0.505 nan 8.380 nan 0.000 0.536 45 L N 0.429 121.678 121.223 0.043 0.000 2.131 45 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 45 L C 2.298 179.180 176.870 0.021 0.000 1.092 45 L CA 1.137 56.002 54.840 0.041 0.000 0.759 45 L CB -0.738 41.344 42.059 0.039 0.000 0.903 45 L HN 0.673 nan 8.230 nan 0.000 0.435 46 G N -0.166 108.640 108.800 0.010 0.000 2.450 46 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 46 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 46 G C 1.819 176.698 174.900 -0.035 0.000 1.130 46 G CA 0.569 45.660 45.100 -0.014 0.000 0.760 46 G HN 0.280 nan 8.290 nan 0.000 0.557 47 R N -0.245 120.259 120.500 0.006 0.000 2.093 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.224 47 R C 2.514 178.845 176.300 0.051 0.000 1.101 47 R CA 0.435 56.556 56.100 0.035 0.000 0.979 47 R CB -0.196 30.178 30.300 0.124 0.000 0.877 47 R HN 0.403 nan 8.270 nan 0.000 0.441 48 I N 0.794 121.398 120.570 0.056 0.000 2.226 48 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 48 I C 2.288 178.421 176.117 0.027 0.000 1.100 48 I CA 1.318 62.659 61.300 0.069 0.000 1.374 48 I CB -0.278 37.765 38.000 0.071 0.000 1.057 48 I HN 0.210 nan 8.210 nan 0.000 0.413 49 E N 1.480 121.673 120.200 -0.012 0.000 2.153 49 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 49 E C 2.214 178.753 176.600 -0.102 0.000 0.988 49 E CA 1.364 57.742 56.400 -0.038 0.000 0.811 49 E CB -0.183 29.494 29.700 -0.037 0.000 0.746 49 E HN 0.259 nan 8.360 nan 0.000 0.466 50 R N -1.428 118.943 120.500 -0.215 0.000 2.119 50 R HA -0.033 4.307 4.340 -0.000 0.000 0.222 50 R C 0.924 176.922 176.300 -0.503 0.000 1.088 50 R CA 1.166 56.995 56.100 -0.451 0.000 0.984 50 R CB 0.025 29.865 30.300 -0.768 0.000 0.884 50 R HN 0.333 nan 8.270 nan 0.000 0.447 51 Y N -1.186 119.122 120.300 0.013 0.000 2.527 51 Y HA 0.445 4.995 4.550 -0.000 0.000 0.247 51 Y C 0.352 176.261 175.900 0.014 0.000 1.138 51 Y CA -0.600 57.507 58.100 0.011 0.000 1.228 51 Y CB 0.963 39.428 38.460 0.009 0.000 1.252 51 Y HN 0.030 nan 8.280 nan 0.000 0.531 52 A N 1.486 124.376 122.820 0.116 0.000 2.279 52 A HA 0.686 5.006 4.320 -0.000 0.000 0.303 52 A C -0.326 177.294 177.584 0.061 0.000 1.108 52 A CA -0.437 51.653 52.037 0.088 0.000 0.830 52 A CB 0.598 19.641 19.000 0.072 0.000 1.106 52 A HN 0.374 nan 8.150 nan 0.000 0.493 53 Q N 0.609 120.442 119.800 0.055 0.000 2.345 53 Q HA 0.524 4.864 4.340 -0.000 0.000 0.275 53 Q C -1.185 174.838 176.000 0.037 0.000 1.063 53 Q CA -0.765 55.063 55.803 0.042 0.000 0.819 53 Q CB 1.483 30.248 28.738 0.044 0.000 1.356 53 Q HN 0.682 nan 8.270 nan 0.000 0.418 54 E N 1.378 121.593 120.200 0.026 0.000 2.437 54 E HA -0.091 4.259 4.350 -0.000 0.000 0.263 54 E C -0.424 176.184 176.600 0.015 0.000 1.030 54 E CA 0.698 57.110 56.400 0.019 0.000 0.934 54 E CB 0.276 29.983 29.700 0.010 0.000 0.943 54 E HN 0.703 nan 8.360 nan 0.000 0.444 55 D N 1.078 121.484 120.400 0.010 0.000 3.028 55 D HA -0.194 4.446 4.640 -0.000 0.000 0.207 55 D C -0.317 175.988 176.300 0.009 0.000 1.100 55 D CA 1.225 55.219 54.000 -0.008 0.000 0.995 55 D CB -0.573 40.204 40.800 -0.038 0.000 1.108 55 D HN 0.565 nan 8.370 nan 0.000 0.421 56 E N 0.737 120.963 120.200 0.043 0.000 2.185 56 E HA 0.286 4.635 4.350 -0.000 0.000 0.261 56 E C -0.867 175.777 176.600 0.072 0.000 0.879 56 E CA -0.309 56.136 56.400 0.076 0.000 0.756 56 E CB 1.006 30.752 29.700 0.076 0.000 1.152 56 E HN -0.177 nan 8.360 nan 0.000 0.416 57 T N 3.186 117.791 114.554 0.084 0.000 2.817 57 T HA 0.085 4.435 4.350 -0.000 0.000 0.295 57 T C 0.069 174.821 174.700 0.087 0.000 0.958 57 T CA -0.261 61.895 62.100 0.093 0.000 1.157 57 T CB 0.569 69.509 68.868 0.120 0.000 0.898 57 T HN 0.222 nan 8.240 nan 0.000 0.536 58 V N 5.215 125.185 119.914 0.094 0.000 2.508 58 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 58 V C 0.297 176.453 176.094 0.103 0.000 1.041 58 V CA -0.348 62.005 62.300 0.089 0.000 1.016 58 V CB 1.188 33.068 31.823 0.095 0.000 0.984 58 V HN 0.626 nan 8.190 nan 0.000 0.478 59 V N 6.132 126.094 119.914 0.080 0.000 2.407 59 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 59 V C -0.183 175.943 176.094 0.053 0.000 1.018 59 V CA -0.521 61.838 62.300 0.098 0.000 0.842 59 V CB 1.918 33.813 31.823 0.119 0.000 0.996 59 V HN 0.603 nan 8.190 nan 0.000 0.426 60 V N 8.289 128.220 119.914 0.027 0.000 2.333 60 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 60 V C -1.643 174.428 176.094 -0.038 0.000 1.028 60 V CA -1.480 60.808 62.300 -0.019 0.000 0.851 60 V CB 1.892 33.674 31.823 -0.069 0.000 1.000 60 V HN 0.752 nan 8.190 nan 0.000 0.456 61 P HA 0.258 nan 4.420 nan 0.000 0.228 61 P C 0.417 177.647 177.300 -0.116 0.000 1.748 61 P CA 0.631 63.690 63.100 -0.068 0.000 0.909 61 P CB 0.507 32.171 31.700 -0.059 0.000 1.882 62 G N -0.007 108.735 108.800 -0.098 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 -1.644 173.197 174.900 -0.099 0.000 1.181 62 G CA -0.421 44.640 45.100 -0.064 0.000 1.150 62 G HN 0.226 nan 8.290 nan 0.000 0.561 63 K N 0.004 120.354 120.400 -0.084 0.000 2.371 63 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 63 K C -1.285 175.233 176.600 -0.137 0.000 0.934 63 K CA -0.572 55.629 56.287 -0.143 0.000 0.798 63 K CB 2.478 34.938 32.500 -0.066 0.000 1.204 63 K HN 0.268 nan 8.250 nan 0.000 0.427 64 V N 5.495 125.279 119.914 -0.217 0.000 2.407 64 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 64 V C -0.045 176.062 176.094 0.022 0.000 1.037 64 V CA -0.719 61.530 62.300 -0.086 0.000 0.900 64 V CB 1.013 32.797 31.823 -0.066 0.000 0.983 64 V HN 0.660 nan 8.190 nan 0.000 0.459 65 L N 3.187 124.433 121.223 0.038 0.000 2.334 65 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 65 L C 1.494 178.402 176.870 0.062 0.000 1.018 65 L CA -0.538 54.333 54.840 0.051 0.000 0.811 65 L CB 1.376 43.455 42.059 0.033 0.000 1.271 65 L HN 0.720 nan 8.230 nan 0.000 0.443 66 G N 0.173 109.007 108.800 0.057 0.000 3.124 66 G HA2 0.013 3.973 3.960 -0.000 0.000 0.212 66 G HA3 0.013 3.973 3.960 -0.000 0.000 0.212 66 G C 0.415 175.336 174.900 0.036 0.000 1.181 66 G CA -0.070 45.060 45.100 0.050 0.000 0.803 66 G HN 0.453 nan 8.290 nan 0.000 0.529 67 S N -0.129 115.589 115.700 0.031 0.000 2.584 67 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 67 S C 0.787 175.400 174.600 0.020 0.000 1.311 67 S CA 0.477 58.691 58.200 0.023 0.000 1.034 67 S CB 1.187 64.399 63.200 0.020 0.000 0.939 67 S HN 1.257 nan 8.310 nan 0.000 0.513 68 G N 0.694 109.502 108.800 0.014 0.000 2.728 68 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.294 68 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.294 68 G C -1.199 173.705 174.900 0.008 0.000 1.342 68 G CA -0.586 44.519 45.100 0.008 0.000 0.866 68 G HN 0.925 nan 8.290 nan 0.000 0.534 69 V N 0.205 120.120 119.914 0.002 0.000 2.604 69 V HA 0.727 4.847 4.120 -0.000 0.000 0.305 69 V C -0.110 175.984 176.094 -0.000 0.000 1.043 69 V CA -0.647 61.653 62.300 0.001 0.000 0.888 69 V CB 1.551 33.372 31.823 -0.003 0.000 0.995 69 V HN 1.150 nan 8.190 nan 0.000 0.429 70 L N 4.024 125.251 121.223 0.006 0.000 2.333 70 L HA 0.537 4.877 4.340 -0.000 0.000 0.280 70 L C 0.451 177.324 176.870 0.004 0.000 1.004 70 L CA 0.693 55.538 54.840 0.007 0.000 0.820 70 L CB 1.776 43.847 42.059 0.020 0.000 1.247 70 L HN 0.738 nan 8.230 nan 0.000 0.416 71 Q N 2.363 122.162 119.800 -0.000 0.000 2.422 71 Q HA 0.236 4.576 4.340 -0.000 0.000 0.255 71 Q C -0.158 175.843 176.000 0.001 0.000 0.864 71 Q CA -0.111 55.691 55.803 -0.001 0.000 0.968 71 Q CB 0.633 29.368 28.738 -0.005 0.000 1.130 71 Q HN 0.556 nan 8.270 nan 0.000 0.556 72 K N 2.107 122.509 120.400 0.002 0.000 2.469 72 K HA -0.055 4.265 4.320 -0.000 0.000 0.274 72 K C -0.334 176.272 176.600 0.011 0.000 0.983 72 K CA 0.287 56.578 56.287 0.007 0.000 0.974 72 K CB 0.271 32.777 32.500 0.010 0.000 0.913 72 K HN -0.041 nan 8.250 nan 0.000 0.493 73 D N 3.156 123.562 120.400 0.010 0.000 2.563 73 D HA 0.126 4.766 4.640 -0.000 0.000 0.222 73 D C -0.672 175.638 176.300 0.017 0.000 1.145 73 D CA -0.543 53.463 54.000 0.010 0.000 1.001 73 D CB -0.009 40.794 40.800 0.005 0.000 1.049 73 D HN 0.257 nan 8.370 nan 0.000 0.515 74 V N -0.043 119.886 119.914 0.026 0.000 2.994 74 V HA 0.701 4.821 4.120 -0.000 0.000 0.318 74 V C 0.336 176.457 176.094 0.045 0.000 1.085 74 V CA -0.813 61.510 62.300 0.038 0.000 0.998 74 V CB 1.759 33.612 31.823 0.049 0.000 1.063 74 V HN 0.194 nan 8.190 nan 0.000 0.447 75 T N 2.272 116.860 114.554 0.057 0.000 2.749 75 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 75 T C -0.362 174.402 174.700 0.107 0.000 0.970 75 T CA -0.190 61.951 62.100 0.069 0.000 0.980 75 T CB 1.074 69.982 68.868 0.066 0.000 0.924 75 T HN 0.664 nan 8.240 nan 0.000 0.456 76 V N 3.010 123.009 119.914 0.142 0.000 2.398 76 V HA 0.759 4.879 4.120 -0.000 0.000 0.286 76 V C 0.119 176.400 176.094 0.312 0.000 1.026 76 V CA -0.939 61.491 62.300 0.217 0.000 0.868 76 V CB 1.389 33.380 31.823 0.281 0.000 0.982 76 V HN 1.019 nan 8.190 nan 0.000 0.443 77 A N 4.119 127.087 122.820 0.248 0.000 2.304 77 A HA 0.968 5.288 4.320 -0.000 0.000 0.314 77 A C -0.108 177.540 177.584 0.106 0.000 1.187 77 A CA -0.052 52.132 52.037 0.245 0.000 0.810 77 A CB 1.228 20.355 19.000 0.213 0.000 1.183 77 A HN 1.364 nan 8.150 nan 0.000 0.487 78 A N 1.692 124.498 122.820 -0.024 0.000 2.564 78 A HA 0.664 4.984 4.320 -0.000 0.000 0.288 78 A C 0.659 178.107 177.584 -0.226 0.000 1.164 78 A CA -0.122 51.743 52.037 -0.286 0.000 0.712 78 A CB 0.189 18.742 19.000 -0.745 0.000 1.303 78 A HN 1.068 nan 8.150 nan 0.000 0.418 79 V N 0.092 119.885 119.914 -0.201 0.000 2.427 79 V HA 0.035 4.154 4.120 -0.000 0.000 0.248 79 V C 0.678 176.712 176.094 -0.101 0.000 1.051 79 V CA 2.657 64.891 62.300 -0.110 0.000 1.048 79 V CB -0.686 31.090 31.823 -0.077 0.000 0.666 79 V HN 0.933 nan 8.190 nan 0.000 0.456 80 D N -3.017 117.241 120.400 -0.237 0.000 2.694 80 D HA 0.419 5.059 4.640 -0.000 0.000 0.260 80 D C -1.720 174.374 176.300 -0.343 0.000 1.250 80 D CA -0.572 53.357 54.000 -0.118 0.000 0.763 80 D CB 1.348 42.148 40.800 -0.001 0.000 1.311 80 D HN -0.081 nan 8.370 nan 0.000 0.420 81 F N 0.465 120.426 119.950 0.018 0.000 2.576 81 F HA 0.514 5.041 4.527 -0.000 0.000 0.313 81 F C 0.848 176.658 175.800 0.016 0.000 1.078 81 F CA -0.902 57.110 58.000 0.019 0.000 0.921 81 F CB 1.833 40.843 39.000 0.017 0.000 1.232 81 F HN 0.223 nan 8.300 nan 0.000 0.459 82 S N 0.161 115.976 115.700 0.192 0.000 2.600 82 S HA 0.382 4.852 4.470 -0.000 0.000 0.265 82 S C 1.260 175.931 174.600 0.118 0.000 1.325 82 S CA -0.162 58.108 58.200 0.117 0.000 1.002 82 S CB 1.081 64.329 63.200 0.079 0.000 0.921 82 S HN 0.951 nan 8.310 nan 0.000 0.554 83 G N 0.465 109.309 108.800 0.073 0.000 2.442 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 83 G C 1.219 176.143 174.900 0.039 0.000 1.141 83 G CA 1.230 46.359 45.100 0.049 0.000 0.763 83 G HN 0.738 nan 8.290 nan 0.000 0.554 84 T N 1.344 115.924 114.554 0.044 0.000 2.857 84 T HA 0.144 4.494 4.350 -0.000 0.000 0.266 84 T C 2.831 177.559 174.700 0.046 0.000 1.048 84 T CA 1.241 63.362 62.100 0.035 0.000 1.139 84 T CB -0.282 68.606 68.868 0.032 0.000 0.874 84 T HN 0.367 nan 8.240 nan 0.000 0.455 85 A N 1.655 124.523 122.820 0.079 0.000 1.865 85 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 85 A C 2.167 179.801 177.584 0.082 0.000 1.191 85 A CA 2.043 54.148 52.037 0.112 0.000 0.623 85 A CB -0.739 18.377 19.000 0.192 0.000 0.826 85 A HN 0.599 nan 8.150 nan 0.000 0.444 86 E N -1.034 119.196 120.200 0.051 0.000 2.209 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 86 E C 1.829 178.374 176.600 -0.091 0.000 0.993 86 E CA 1.583 57.910 56.400 -0.121 0.000 0.819 86 E CB -0.113 29.486 29.700 -0.170 0.000 0.745 86 E HN 0.579 nan 8.360 nan 0.000 0.477 87 T N 0.369 114.903 114.554 -0.034 0.000 2.809 87 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 87 T C 1.622 176.310 174.700 -0.021 0.000 1.039 87 T CA 1.051 63.134 62.100 -0.029 0.000 1.141 87 T CB -0.016 68.844 68.868 -0.012 0.000 0.869 87 T HN 0.138 nan 8.240 nan 0.000 0.437 88 K N 0.708 121.106 120.400 -0.004 0.000 2.057 88 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 88 K C 2.178 178.777 176.600 -0.001 0.000 1.049 88 K CA 1.073 57.362 56.287 0.003 0.000 0.931 88 K CB -0.270 32.240 32.500 0.017 0.000 0.714 88 K HN 0.321 nan 8.250 nan 0.000 0.440 89 I N 1.418 121.986 120.570 -0.004 0.000 2.315 89 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 89 I C 1.344 177.442 176.117 -0.033 0.000 1.117 89 I CA 1.109 62.404 61.300 -0.008 0.000 1.404 89 I CB -0.194 37.805 38.000 -0.001 0.000 1.071 89 I HN 0.097 nan 8.210 nan 0.000 0.419 90 D N 0.491 120.856 120.400 -0.058 0.000 2.371 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.221 90 D C 2.087 178.367 176.300 -0.034 0.000 0.986 90 D CA 0.732 54.697 54.000 -0.058 0.000 0.899 90 D CB -0.023 40.731 40.800 -0.077 0.000 0.902 90 D HN 0.491 nan 8.370 nan 0.000 0.530 91 Q N -0.248 119.537 119.800 -0.024 0.000 2.269 91 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 91 Q C 2.011 178.004 176.000 -0.011 0.000 0.946 91 Q CA 0.847 56.640 55.803 -0.016 0.000 0.877 91 Q CB 0.545 29.276 28.738 -0.011 0.000 0.963 91 Q HN 0.307 nan 8.270 nan 0.000 0.472 92 V N -5.463 114.446 119.914 -0.009 0.000 3.548 92 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 92 V C 0.642 176.734 176.094 -0.003 0.000 1.446 92 V CA 0.457 62.755 62.300 -0.004 0.000 1.023 92 V CB 0.729 32.552 31.823 -0.000 0.000 0.820 92 V HN 0.211 nan 8.190 nan 0.000 0.438 93 G N -0.089 108.707 108.800 -0.006 0.000 3.008 93 G HA2 0.587 4.547 3.960 -0.000 0.000 0.148 93 G HA3 0.587 4.547 3.960 -0.000 0.000 0.148 93 G C -1.448 173.443 174.900 -0.016 0.000 1.184 93 G CA 0.039 45.137 45.100 -0.003 0.000 1.087 93 G HN 0.277 nan 8.290 nan 0.000 0.602 94 E N -0.579 119.613 120.200 -0.015 0.000 2.311 94 E HA 0.562 4.912 4.350 -0.000 0.000 0.281 94 E C -0.973 175.592 176.600 -0.059 0.000 0.905 94 E CA -0.802 55.575 56.400 -0.039 0.000 0.778 94 E CB 2.044 31.732 29.700 -0.020 0.000 1.240 94 E HN 0.719 nan 8.360 nan 0.000 0.410 95 A N 3.215 125.931 122.820 -0.173 0.000 2.274 95 A HA 0.647 4.967 4.320 -0.000 0.000 0.309 95 A C -0.840 176.578 177.584 -0.277 0.000 1.226 95 A CA -0.392 51.416 52.037 -0.380 0.000 0.853 95 A CB 0.960 19.443 19.000 -0.863 0.000 1.146 95 A HN 0.320 nan 8.150 nan 0.000 0.518 96 V N 2.070 121.969 119.914 -0.025 0.000 2.876 96 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 96 V C 0.468 176.721 176.094 0.264 0.000 1.085 96 V CA -0.309 62.040 62.300 0.082 0.000 0.945 96 V CB 2.411 34.285 31.823 0.086 0.000 1.017 96 V HN 1.147 nan 8.190 nan 0.000 0.428 97 S N 3.480 119.281 115.700 0.168 0.000 2.584 97 S HA 0.316 4.786 4.470 -0.000 0.000 0.273 97 S C 0.783 175.423 174.600 0.065 0.000 1.311 97 S CA -0.377 57.923 58.200 0.166 0.000 1.034 97 S CB 1.053 64.309 63.200 0.094 0.000 0.939 97 S HN 0.502 nan 8.310 nan 0.000 0.513 98 L N 1.969 123.203 121.223 0.019 0.000 2.261 98 L HA -0.007 4.333 4.340 -0.000 0.000 0.216 98 L C 2.279 179.035 176.870 -0.189 0.000 1.114 98 L CA 1.696 56.482 54.840 -0.090 0.000 0.777 98 L CB -1.161 40.838 42.059 -0.101 0.000 0.910 98 L HN 0.803 nan 8.230 nan 0.000 0.440 99 E N -1.347 118.786 120.200 -0.112 0.000 2.152 99 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 99 E C 2.180 178.712 176.600 -0.115 0.000 0.983 99 E CA 0.758 57.082 56.400 -0.127 0.000 0.818 99 E CB -0.056 29.601 29.700 -0.071 0.000 0.758 99 E HN 0.559 nan 8.360 nan 0.000 0.467 100 Q N -0.128 119.633 119.800 -0.065 0.000 2.123 100 Q HA 0.064 4.404 4.340 -0.000 0.000 0.196 100 Q C 2.247 178.222 176.000 -0.042 0.000 0.958 100 Q CA 0.946 56.727 55.803 -0.038 0.000 0.841 100 Q CB -0.091 28.646 28.738 -0.002 0.000 0.915 100 Q HN 0.267 nan 8.270 nan 0.000 0.455 101 A N 1.620 124.411 122.820 -0.049 0.000 1.873 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 101 A C 2.077 179.603 177.584 -0.097 0.000 1.193 101 A CA 1.422 53.458 52.037 -0.001 0.000 0.629 101 A CB -0.897 18.131 19.000 0.046 0.000 0.826 101 A HN 0.326 nan 8.150 nan 0.000 0.447 102 I N -0.655 119.649 120.570 -0.443 0.000 2.315 102 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 102 I C 2.573 178.587 176.117 -0.171 0.000 1.125 102 I CA 1.950 62.914 61.300 -0.560 0.000 1.392 102 I CB -0.302 37.306 38.000 -0.653 0.000 1.065 102 I HN 0.595 nan 8.210 nan 0.000 0.424 103 E N 1.011 121.149 120.200 -0.103 0.000 2.060 103 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 103 E C 1.613 178.224 176.600 0.018 0.000 0.974 103 E CA 0.685 57.064 56.400 -0.035 0.000 0.808 103 E CB 0.157 29.835 29.700 -0.037 0.000 0.768 103 E HN 0.440 nan 8.360 nan 0.000 0.453 104 N N 1.162 119.883 118.700 0.034 0.000 2.515 104 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 104 N C 0.026 175.597 175.510 0.102 0.000 1.109 104 N CA 0.612 53.697 53.050 0.060 0.000 0.903 104 N CB 0.161 38.682 38.487 0.057 0.000 0.969 104 N HN 0.087 nan 8.380 nan 0.000 0.450 105 N N -0.364 118.427 118.700 0.152 0.000 2.805 105 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 105 N C -2.435 173.296 175.510 0.368 0.000 1.447 105 N CA -0.997 52.190 53.050 0.227 0.000 0.785 105 N CB 0.793 39.433 38.487 0.255 0.000 1.458 105 N HN -0.164 nan 8.380 nan 0.000 0.547 106 P HA -0.035 nan 4.420 nan 0.000 0.226 106 P C 0.357 177.886 177.300 0.380 0.000 1.153 106 P CA 0.976 64.278 63.100 0.337 0.000 0.777 106 P CB 0.611 32.401 31.700 0.150 0.000 0.794 107 E N -0.231 120.101 120.200 0.220 0.000 2.435 107 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 107 E C 1.295 177.873 176.600 -0.036 0.000 1.029 107 E CA 0.564 57.018 56.400 0.089 0.000 0.865 107 E CB -1.064 28.666 29.700 0.051 0.000 0.833 107 E HN 0.213 nan 8.360 nan 0.000 0.510 108 G N 1.585 110.380 108.800 -0.009 0.000 2.372 108 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.297 108 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.297 108 G C 0.011 174.740 174.900 -0.285 0.000 1.005 108 G CA 0.514 45.368 45.100 -0.410 0.000 1.173 108 G HN 0.296 nan 8.290 nan 0.000 0.511 109 S N 0.225 115.863 115.700 -0.103 0.000 2.593 109 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 109 S C 0.455 175.039 174.600 -0.027 0.000 1.112 109 S CA -0.353 57.776 58.200 -0.118 0.000 1.043 109 S CB 1.356 64.526 63.200 -0.048 0.000 1.054 109 S HN 0.893 nan 8.310 nan 0.000 0.516 110 H N -1.523 117.513 119.070 -0.057 0.000 2.677 110 H HA -0.120 4.436 4.556 -0.000 0.000 0.321 110 H C -0.461 174.845 175.328 -0.036 0.000 1.171 110 H CA 0.823 56.851 56.048 -0.035 0.000 1.139 110 H CB -1.775 27.980 29.762 -0.011 0.000 1.515 110 H HN 0.675 nan 8.280 nan 0.000 0.423 111 V N 0.633 120.531 119.914 -0.027 0.000 2.769 111 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 111 V C -0.215 175.849 176.094 -0.049 0.000 1.061 111 V CA -0.994 61.280 62.300 -0.044 0.000 0.931 111 V CB 2.622 34.348 31.823 -0.161 0.000 1.010 111 V HN 0.413 nan 8.190 nan 0.000 0.433 112 R N 4.521 125.012 120.500 -0.014 0.000 2.435 112 R HA 0.641 4.981 4.340 -0.000 0.000 0.308 112 R C -1.761 174.535 176.300 -0.006 0.000 0.975 112 R CA -0.349 55.745 56.100 -0.010 0.000 0.867 112 R CB 1.587 31.901 30.300 0.023 0.000 1.171 112 R HN 0.643 nan 8.270 nan 0.000 0.470 113 V N 6.244 126.140 119.914 -0.030 0.000 2.508 113 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 113 V C 0.163 176.250 176.094 -0.012 0.000 1.041 113 V CA -0.132 62.155 62.300 -0.022 0.000 1.016 113 V CB 0.897 32.695 31.823 -0.041 0.000 0.984 113 V HN 0.599 nan 8.190 nan 0.000 0.478 114 I N 6.210 126.784 120.570 0.008 0.000 2.498 114 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 114 I C 0.023 176.148 176.117 0.013 0.000 1.032 114 I CA -0.474 60.837 61.300 0.019 0.000 1.073 114 I CB 1.941 39.978 38.000 0.063 0.000 1.251 114 I HN 0.808 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.505 120.500 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 56.105 56.100 0.009 0.000 0.921 115 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535