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 3cc7_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 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 K N 1.117 121.523 120.400 0.010 0.000 2.440 2 K HA 0.280 4.599 4.320 -0.000 0.000 0.270 2 K C 0.921 177.525 176.600 0.007 0.000 0.980 2 K CA 0.069 56.363 56.287 0.011 0.000 0.953 2 K CB 0.539 33.054 32.500 0.024 0.000 0.925 2 K HN 0.829 nan 8.250 nan 0.000 0.497 3 T N -0.139 114.418 114.554 0.005 0.000 2.959 3 T HA -0.023 4.327 4.350 -0.000 0.000 0.254 3 T C 0.164 174.867 174.700 0.005 0.000 1.003 3 T CA -0.097 62.005 62.100 0.003 0.000 0.950 3 T CB 0.053 68.921 68.868 -0.000 0.000 1.090 3 T HN 0.462 nan 8.240 nan 0.000 0.503 4 N N 2.462 121.167 118.700 0.008 0.000 2.401 4 N HA 0.213 4.953 4.740 -0.000 0.000 0.255 4 N C -2.065 173.450 175.510 0.009 0.000 1.110 4 N CA -1.873 51.183 53.050 0.009 0.000 0.949 4 N CB 1.701 40.196 38.487 0.013 0.000 1.110 4 N HN 0.074 nan 8.380 nan 0.000 0.490 5 P HA -0.082 nan 4.420 nan 0.000 0.218 5 P C 0.959 178.261 177.300 0.003 0.000 1.148 5 P CA 1.219 64.321 63.100 0.004 0.000 0.822 5 P CB 0.368 32.069 31.700 0.002 0.000 0.784 6 R N -0.877 119.625 120.500 0.003 0.000 2.062 6 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 6 R C 2.213 178.513 176.300 0.000 0.000 1.136 6 R CA 1.058 57.159 56.100 0.001 0.000 0.948 6 R CB -1.592 28.710 30.300 0.004 0.000 0.845 6 R HN 0.163 nan 8.270 nan 0.000 0.430 7 L N 1.176 122.403 121.223 0.008 0.000 2.081 7 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 7 L C 2.420 179.296 176.870 0.010 0.000 1.080 7 L CA 1.878 56.726 54.840 0.013 0.000 0.754 7 L CB -0.682 41.396 42.059 0.032 0.000 0.893 7 L HN 0.089 nan 8.230 nan 0.000 0.433 8 S N -1.470 114.236 115.700 0.010 0.000 2.359 8 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 8 S C 2.093 176.693 174.600 -0.000 0.000 1.035 8 S CA 1.728 59.933 58.200 0.008 0.000 1.018 8 S CB -0.397 62.807 63.200 0.007 0.000 0.876 8 S HN 0.677 nan 8.310 nan 0.000 0.448 9 S N 1.468 117.165 115.700 -0.005 0.000 2.355 9 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 9 S C 1.730 176.316 174.600 -0.023 0.000 1.031 9 S CA 1.164 59.356 58.200 -0.013 0.000 0.993 9 S CB -0.645 62.546 63.200 -0.015 0.000 0.859 9 S HN 0.499 nan 8.310 nan 0.000 0.453 10 L N 2.227 123.435 121.223 -0.026 0.000 2.043 10 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 10 L C 1.839 178.684 176.870 -0.041 0.000 1.075 10 L CA 1.681 56.495 54.840 -0.043 0.000 0.752 10 L CB -0.666 41.370 42.059 -0.038 0.000 0.891 10 L HN 0.317 nan 8.230 nan 0.000 0.432 11 I N -0.663 119.895 120.570 -0.020 0.000 2.252 11 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 11 I C 2.573 178.686 176.117 -0.006 0.000 1.102 11 I CA 1.071 62.366 61.300 -0.008 0.000 1.385 11 I CB -0.662 37.341 38.000 0.005 0.000 1.064 11 I HN 0.368 nan 8.210 nan 0.000 0.414 12 A N 0.548 123.363 122.820 -0.009 0.000 1.933 12 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 12 A C 1.925 179.498 177.584 -0.017 0.000 1.175 12 A CA 2.005 54.038 52.037 -0.008 0.000 0.628 12 A CB -0.505 18.491 19.000 -0.008 0.000 0.814 12 A HN 0.344 nan 8.150 nan 0.000 0.444 13 D N -0.056 120.322 120.400 -0.037 0.000 2.123 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 13 D C 1.934 178.186 176.300 -0.079 0.000 0.976 13 D CA 0.795 54.758 54.000 -0.063 0.000 0.831 13 D CB -0.369 40.378 40.800 -0.089 0.000 0.974 13 D HN 0.423 nan 8.370 nan 0.000 0.469 14 L N 0.636 121.815 121.223 -0.073 0.000 2.079 14 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 14 L C 2.333 179.239 176.870 0.061 0.000 1.081 14 L CA 1.278 56.096 54.840 -0.038 0.000 0.752 14 L CB -0.141 41.930 42.059 0.020 0.000 0.896 14 L HN -0.008 nan 8.230 nan 0.000 0.433 15 K N -1.065 119.359 120.400 0.039 0.000 2.031 15 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 15 K C 2.333 178.962 176.600 0.048 0.000 1.049 15 K CA 1.386 57.705 56.287 0.053 0.000 0.939 15 K CB -0.270 32.249 32.500 0.032 0.000 0.717 15 K HN 0.067 nan 8.250 nan 0.000 0.438 16 S N 0.525 116.238 115.700 0.021 0.000 2.419 16 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 16 S C 1.873 176.493 174.600 0.033 0.000 1.019 16 S CA 1.294 59.504 58.200 0.017 0.000 0.982 16 S CB -0.126 63.072 63.200 -0.003 0.000 0.789 16 S HN 0.382 nan 8.310 nan 0.000 0.490 17 A N 0.781 123.627 122.820 0.044 0.000 1.903 17 A HA 0.497 4.817 4.320 -0.000 0.000 0.213 17 A C 2.424 180.124 177.584 0.192 0.000 1.185 17 A CA 1.197 53.291 52.037 0.096 0.000 0.628 17 A CB -1.250 17.765 19.000 0.024 0.000 0.830 17 A HN 0.678 nan 8.150 nan 0.000 0.446 18 A N 0.203 123.152 122.820 0.215 0.000 1.940 18 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 18 A C 2.261 179.902 177.584 0.096 0.000 1.176 18 A CA 1.710 53.853 52.037 0.177 0.000 0.631 18 A CB -0.383 18.708 19.000 0.151 0.000 0.814 18 A HN 0.569 nan 8.150 nan 0.000 0.446 19 R N -0.886 119.659 120.500 0.076 0.000 2.057 19 R HA 0.037 4.377 4.340 -0.000 0.000 0.224 19 R C 2.598 178.925 176.300 0.044 0.000 1.136 19 R CA 1.297 57.426 56.100 0.048 0.000 0.968 19 R CB -0.460 29.862 30.300 0.037 0.000 0.863 19 R HN 0.456 nan 8.270 nan 0.000 0.433 20 S N 0.832 116.561 115.700 0.048 0.000 2.349 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.216 20 S C 1.239 175.868 174.600 0.049 0.000 1.033 20 S CA 1.023 59.247 58.200 0.041 0.000 1.021 20 S CB -0.105 63.116 63.200 0.035 0.000 0.968 20 S HN 0.192 nan 8.310 nan 0.000 0.426 21 S N 0.147 115.890 115.700 0.071 0.000 2.596 21 S HA 0.416 4.886 4.470 -0.000 0.000 0.262 21 S C 1.465 176.105 174.600 0.067 0.000 1.218 21 S CA -0.072 58.175 58.200 0.078 0.000 0.998 21 S CB 0.164 63.435 63.200 0.119 0.000 1.060 21 S HN 0.530 nan 8.310 nan 0.000 0.552 22 G N -0.415 108.418 108.800 0.056 0.000 3.088 22 G HA2 0.363 4.323 3.960 -0.000 0.000 0.217 22 G HA3 0.363 4.323 3.960 -0.000 0.000 0.217 22 G C 0.542 175.440 174.900 -0.004 0.000 1.159 22 G CA -0.069 45.044 45.100 0.023 0.000 0.760 22 G HN 0.775 nan 8.290 nan 0.000 0.550 23 G N -0.093 108.722 108.800 0.025 0.000 2.340 23 G HA2 0.420 4.380 3.960 -0.000 0.000 0.245 23 G HA3 0.420 4.380 3.960 -0.000 0.000 0.245 23 G C 0.807 175.640 174.900 -0.112 0.000 1.294 23 G CA 0.397 45.435 45.100 -0.103 0.000 0.896 23 G HN 0.390 nan 8.290 nan 0.000 0.522 24 A N 1.888 124.587 122.820 -0.201 0.000 2.324 24 A HA 0.288 4.608 4.320 -0.000 0.000 0.220 24 A C 2.179 179.658 177.584 -0.176 0.000 1.209 24 A CA 0.989 52.945 52.037 -0.135 0.000 0.918 24 A CB 0.128 19.061 19.000 -0.111 0.000 0.959 24 A HN 1.116 nan 8.150 nan 0.000 0.507 25 V N -3.933 115.765 119.914 -0.360 0.000 2.407 25 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 25 V C 2.109 178.110 176.094 -0.155 0.000 1.041 25 V CA 1.149 63.229 62.300 -0.366 0.000 1.040 25 V CB -1.654 29.776 31.823 -0.656 0.000 0.671 25 V HN 0.678 nan 8.190 nan 0.000 0.455 26 W N 1.730 123.021 121.300 -0.016 0.000 2.342 26 W HA 0.036 4.696 4.660 -0.000 0.000 0.297 26 W C 2.599 179.106 176.519 -0.020 0.000 1.213 26 W CA 0.564 57.899 57.345 -0.016 0.000 1.251 26 W CB -0.604 28.851 29.460 -0.009 0.000 1.136 26 W HN 0.368 nan 8.180 nan 0.000 0.526 27 G N -0.500 108.410 108.800 0.183 0.000 2.464 27 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 27 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 27 G C 0.872 175.804 174.900 0.053 0.000 1.138 27 G CA 1.218 46.377 45.100 0.098 0.000 0.793 27 G HN 0.180 nan 8.290 nan 0.000 0.539 28 D N -0.215 120.202 120.400 0.028 0.000 2.149 28 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 28 D C 2.594 178.901 176.300 0.012 0.000 0.972 28 D CA 0.485 54.485 54.000 -0.001 0.000 0.835 28 D CB 0.114 40.890 40.800 -0.040 0.000 0.966 28 D HN 0.111 nan 8.370 nan 0.000 0.476 29 V N 0.487 120.431 119.914 0.050 0.000 2.453 29 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 29 V C 2.439 178.546 176.094 0.022 0.000 1.048 29 V CA 1.490 63.819 62.300 0.048 0.000 1.049 29 V CB -0.614 31.294 31.823 0.142 0.000 0.672 29 V HN 0.268 nan 8.190 nan 0.000 0.457 30 A N -0.176 122.677 122.820 0.055 0.000 1.902 30 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 30 A C 2.159 179.751 177.584 0.013 0.000 1.181 30 A CA 1.962 54.018 52.037 0.031 0.000 0.623 30 A CB -0.476 18.555 19.000 0.051 0.000 0.818 30 A HN 0.603 nan 8.150 nan 0.000 0.443 31 E N -1.153 119.057 120.200 0.016 0.000 2.153 31 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 31 E C 2.247 178.853 176.600 0.009 0.000 0.988 31 E CA 1.190 57.598 56.400 0.014 0.000 0.811 31 E CB -0.065 29.642 29.700 0.011 0.000 0.746 31 E HN 0.464 nan 8.360 nan 0.000 0.466 32 R N 1.051 121.541 120.500 -0.016 0.000 2.119 32 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 32 R C 1.892 178.137 176.300 -0.092 0.000 1.088 32 R CA 0.995 57.074 56.100 -0.035 0.000 0.984 32 R CB -0.411 29.851 30.300 -0.064 0.000 0.884 32 R HN 0.159 nan 8.270 nan 0.000 0.447 33 L N 0.253 121.386 121.223 -0.151 0.000 2.156 33 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 33 L C 2.000 178.938 176.870 0.113 0.000 1.095 33 L CA 1.408 56.118 54.840 -0.216 0.000 0.770 33 L CB -0.418 41.549 42.059 -0.152 0.000 0.914 33 L HN 0.298 nan 8.230 nan 0.000 0.439 34 E N 0.178 120.424 120.200 0.077 0.000 2.204 34 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 34 E C 0.620 177.288 176.600 0.114 0.000 0.989 34 E CA 0.489 56.941 56.400 0.086 0.000 0.824 34 E CB 0.162 29.890 29.700 0.047 0.000 0.756 34 E HN 0.424 nan 8.360 nan 0.000 0.477 35 K N 1.236 121.725 120.400 0.147 0.000 2.230 35 K HA 0.113 4.433 4.320 -0.000 0.000 0.253 35 K C -2.469 174.206 176.600 0.125 0.000 1.008 35 K CA -1.705 54.658 56.287 0.126 0.000 0.910 35 K CB 0.032 32.602 32.500 0.118 0.000 0.994 35 K HN -0.198 nan 8.250 nan 0.000 0.495 36 P HA -0.049 nan 4.420 nan 0.000 0.265 36 P C -0.032 177.084 177.300 -0.307 0.000 1.187 36 P CA 0.445 63.488 63.100 -0.094 0.000 0.766 36 P CB 0.468 32.136 31.700 -0.054 0.000 0.820 37 R N 2.910 123.133 120.500 -0.463 0.000 2.117 37 R HA -0.231 4.109 4.340 -0.000 0.000 0.243 37 R C 2.208 178.285 176.300 -0.372 0.000 1.143 37 R CA 1.796 57.466 56.100 -0.717 0.000 0.968 37 R CB -0.407 29.676 30.300 -0.361 0.000 0.863 37 R HN 0.571 nan 8.270 nan 0.000 0.444 38 R N 0.417 120.807 120.500 -0.183 0.000 2.193 38 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 38 R C 1.801 178.083 176.300 -0.030 0.000 1.110 38 R CA 1.811 57.863 56.100 -0.080 0.000 0.988 38 R CB -0.686 29.584 30.300 -0.051 0.000 0.871 38 R HN 0.205 nan 8.270 nan 0.000 0.458 39 T N -2.579 111.967 114.554 -0.013 0.000 3.081 39 T HA 0.026 4.376 4.350 -0.000 0.000 0.255 39 T C 0.586 175.382 174.700 0.160 0.000 1.113 39 T CA -0.167 61.973 62.100 0.067 0.000 1.082 39 T CB -0.436 68.479 68.868 0.079 0.000 0.939 39 T HN 0.362 nan 8.240 nan 0.000 0.506 40 H N 1.280 120.344 119.070 -0.009 0.000 2.836 40 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 40 H C 0.529 175.848 175.328 -0.014 0.000 1.164 40 H CA -0.474 55.567 56.048 -0.012 0.000 1.425 40 H CB 0.509 30.262 29.762 -0.016 0.000 1.414 40 H HN 0.427 nan 8.280 nan 0.000 0.614 41 A N 2.139 125.010 122.820 0.086 0.000 2.366 41 A HA 0.172 4.492 4.320 -0.000 0.000 0.272 41 A C -0.190 177.408 177.584 0.024 0.000 1.135 41 A CA -0.506 51.551 52.037 0.034 0.000 0.804 41 A CB 0.160 19.159 19.000 -0.002 0.000 1.064 41 A HN 0.785 nan 8.150 nan 0.000 0.499 42 E N 1.832 122.045 120.200 0.022 0.000 2.255 42 E HA 0.428 4.778 4.350 -0.000 0.000 0.245 42 E C -1.296 175.314 176.600 0.017 0.000 0.909 42 E CA -0.413 55.996 56.400 0.015 0.000 0.747 42 E CB 1.621 31.333 29.700 0.020 0.000 1.215 42 E HN 0.413 nan 8.360 nan 0.000 0.424 43 V N 2.380 122.301 119.914 0.012 0.000 2.417 43 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 43 V C 0.251 176.366 176.094 0.036 0.000 1.024 43 V CA -1.189 61.127 62.300 0.027 0.000 0.861 43 V CB 1.270 33.111 31.823 0.029 0.000 0.985 43 V HN 0.538 nan 8.190 nan 0.000 0.436 44 N N 2.622 121.348 118.700 0.042 0.000 2.434 44 N HA 0.433 5.173 4.740 -0.000 0.000 0.266 44 N C 1.147 176.688 175.510 0.052 0.000 1.223 44 N CA -0.573 52.504 53.050 0.045 0.000 0.972 44 N CB 1.870 40.379 38.487 0.036 0.000 1.207 44 N HN 0.537 nan 8.380 nan 0.000 0.525 45 L N 0.457 121.710 121.223 0.051 0.000 2.131 45 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 45 L C 2.314 179.203 176.870 0.031 0.000 1.092 45 L CA 1.210 56.080 54.840 0.050 0.000 0.759 45 L CB -0.730 41.356 42.059 0.046 0.000 0.903 45 L HN 0.679 nan 8.230 nan 0.000 0.435 46 G N -0.289 108.523 108.800 0.020 0.000 2.479 46 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.220 46 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.220 46 G C 1.809 176.700 174.900 -0.014 0.000 1.115 46 G CA 0.551 45.650 45.100 -0.002 0.000 0.757 46 G HN 0.296 nan 8.290 nan 0.000 0.560 47 R N -0.308 120.207 120.500 0.026 0.000 2.127 47 R HA 0.214 4.554 4.340 -0.000 0.000 0.217 47 R C 2.421 178.771 176.300 0.084 0.000 1.074 47 R CA 0.298 56.437 56.100 0.065 0.000 0.991 47 R CB -0.152 30.227 30.300 0.132 0.000 0.895 47 R HN 0.402 nan 8.270 nan 0.000 0.450 48 I N 0.717 121.330 120.570 0.072 0.000 2.315 48 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 48 I C 2.226 178.367 176.117 0.040 0.000 1.117 48 I CA 1.148 62.496 61.300 0.080 0.000 1.404 48 I CB -0.215 37.834 38.000 0.081 0.000 1.071 48 I HN 0.200 nan 8.210 nan 0.000 0.419 49 E N 1.518 121.719 120.200 0.002 0.000 2.150 49 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 49 E C 2.241 178.791 176.600 -0.083 0.000 0.985 49 E CA 1.344 57.728 56.400 -0.026 0.000 0.814 49 E CB -0.141 29.542 29.700 -0.028 0.000 0.752 49 E HN 0.246 nan 8.360 nan 0.000 0.466 50 R N -1.353 119.040 120.500 -0.177 0.000 2.073 50 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 50 R C 1.235 177.269 176.300 -0.443 0.000 1.120 50 R CA 1.463 57.324 56.100 -0.399 0.000 0.967 50 R CB -0.109 29.775 30.300 -0.693 0.000 0.862 50 R HN 0.336 nan 8.270 nan 0.000 0.436 51 Y N -0.896 119.412 120.300 0.013 0.000 2.467 51 Y HA 0.426 4.976 4.550 -0.000 0.000 0.250 51 Y C 0.529 176.437 175.900 0.014 0.000 1.155 51 Y CA -0.482 57.625 58.100 0.012 0.000 1.249 51 Y CB 0.822 39.287 38.460 0.009 0.000 1.146 51 Y HN 0.071 nan 8.280 nan 0.000 0.524 52 A N 1.295 124.190 122.820 0.126 0.000 2.279 52 A HA 0.645 4.965 4.320 -0.000 0.000 0.303 52 A C -0.277 177.344 177.584 0.062 0.000 1.108 52 A CA -0.440 51.652 52.037 0.092 0.000 0.830 52 A CB 0.613 19.661 19.000 0.079 0.000 1.106 52 A HN 0.383 nan 8.150 nan 0.000 0.493 53 Q N 0.465 120.299 119.800 0.057 0.000 2.421 53 Q HA 0.548 4.888 4.340 -0.000 0.000 0.280 53 Q C -1.113 174.911 176.000 0.040 0.000 1.085 53 Q CA -0.835 54.994 55.803 0.044 0.000 0.807 53 Q CB 1.293 30.058 28.738 0.045 0.000 1.405 53 Q HN 0.673 nan 8.270 nan 0.000 0.419 54 E N 1.127 121.345 120.200 0.030 0.000 2.418 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 54 E C -0.581 176.034 176.600 0.025 0.000 1.070 54 E CA 0.296 56.711 56.400 0.025 0.000 0.931 54 E CB 0.210 29.919 29.700 0.015 0.000 0.954 54 E HN 0.712 nan 8.360 nan 0.000 0.439 55 D N 1.106 121.518 120.400 0.019 0.000 3.012 55 D HA -0.197 4.443 4.640 -0.000 0.000 0.222 55 D C -0.367 175.952 176.300 0.031 0.000 1.167 55 D CA 1.329 55.333 54.000 0.008 0.000 0.854 55 D CB -0.863 39.927 40.800 -0.016 0.000 1.107 55 D HN 0.549 nan 8.370 nan 0.000 0.421 56 E N 0.308 120.541 120.200 0.054 0.000 2.343 56 E HA 0.220 4.570 4.350 -0.000 0.000 0.260 56 E C -0.871 175.774 176.600 0.076 0.000 0.908 56 E CA -0.355 56.093 56.400 0.080 0.000 0.814 56 E CB 0.890 30.635 29.700 0.075 0.000 1.302 56 E HN -0.140 nan 8.360 nan 0.000 0.408 57 T N 2.377 116.984 114.554 0.088 0.000 2.902 57 T HA 0.046 4.396 4.350 -0.000 0.000 0.301 57 T C 0.195 174.950 174.700 0.092 0.000 1.012 57 T CA -0.111 62.048 62.100 0.098 0.000 1.151 57 T CB 0.695 69.641 68.868 0.130 0.000 0.946 57 T HN 0.184 nan 8.240 nan 0.000 0.542 58 V N 5.138 125.112 119.914 0.100 0.000 2.408 58 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 58 V C 0.258 176.416 176.094 0.107 0.000 1.047 58 V CA -0.398 61.959 62.300 0.093 0.000 0.937 58 V CB 1.214 33.098 31.823 0.100 0.000 0.999 58 V HN 0.662 nan 8.190 nan 0.000 0.472 59 V N 6.732 126.695 119.914 0.083 0.000 2.347 59 V HA 0.365 4.485 4.120 -0.000 0.000 0.280 59 V C -0.118 176.006 176.094 0.050 0.000 1.021 59 V CA -0.416 61.941 62.300 0.096 0.000 0.847 59 V CB 1.926 33.817 31.823 0.113 0.000 0.990 59 V HN 0.597 nan 8.190 nan 0.000 0.444 60 V N 8.564 128.494 119.914 0.027 0.000 2.328 60 V HA 0.352 4.471 4.120 -0.000 0.000 0.278 60 V C -1.820 174.247 176.094 -0.046 0.000 1.021 60 V CA -1.548 60.739 62.300 -0.020 0.000 0.838 60 V CB 2.014 33.802 31.823 -0.059 0.000 0.999 60 V HN 0.754 nan 8.190 nan 0.000 0.447 61 P HA 0.302 nan 4.420 nan 0.000 0.225 61 P C 0.377 177.590 177.300 -0.145 0.000 1.768 61 P CA 0.630 63.677 63.100 -0.088 0.000 0.943 61 P CB 0.563 32.217 31.700 -0.077 0.000 1.936 62 G N 0.358 109.082 108.800 -0.127 0.000 2.600 62 G HA2 0.121 4.081 3.960 -0.000 0.000 0.103 62 G HA3 0.121 4.081 3.960 -0.000 0.000 0.103 62 G C -1.708 173.120 174.900 -0.120 0.000 1.090 62 G CA -0.486 44.556 45.100 -0.098 0.000 1.090 62 G HN 0.267 nan 8.290 nan 0.000 0.500 63 K N 0.019 120.364 120.400 -0.091 0.000 2.316 63 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 63 K C -1.061 175.462 176.600 -0.129 0.000 0.934 63 K CA -0.581 55.621 56.287 -0.142 0.000 0.802 63 K CB 2.327 34.788 32.500 -0.066 0.000 1.171 63 K HN 0.314 nan 8.250 nan 0.000 0.426 64 V N 5.301 125.097 119.914 -0.197 0.000 2.427 64 V HA 0.412 4.531 4.120 -0.000 0.000 0.286 64 V C -0.065 176.050 176.094 0.033 0.000 1.034 64 V CA -0.781 61.481 62.300 -0.064 0.000 0.893 64 V CB 1.154 32.962 31.823 -0.025 0.000 0.982 64 V HN 0.659 nan 8.190 nan 0.000 0.452 65 L N 2.818 124.071 121.223 0.050 0.000 2.313 65 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 65 L C 1.380 178.290 176.870 0.068 0.000 1.010 65 L CA -0.634 54.241 54.840 0.058 0.000 0.814 65 L CB 1.497 43.578 42.059 0.038 0.000 1.304 65 L HN 0.726 nan 8.230 nan 0.000 0.441 66 G N -0.039 108.797 108.800 0.060 0.000 3.327 66 G HA2 0.040 4.000 3.960 -0.000 0.000 0.240 66 G HA3 0.040 4.000 3.960 -0.000 0.000 0.240 66 G C 0.344 175.266 174.900 0.037 0.000 1.222 66 G CA -0.033 45.098 45.100 0.051 0.000 0.871 66 G HN 0.409 nan 8.290 nan 0.000 0.525 67 S N 0.059 115.779 115.700 0.034 0.000 2.545 67 S HA 0.629 5.098 4.470 -0.000 0.000 0.275 67 S C 0.744 175.358 174.600 0.023 0.000 1.299 67 S CA 0.585 58.800 58.200 0.025 0.000 1.048 67 S CB 1.065 64.278 63.200 0.023 0.000 0.938 67 S HN 1.276 nan 8.310 nan 0.000 0.496 68 G N 1.328 110.138 108.800 0.016 0.000 2.710 68 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.668 68 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.668 68 G C -1.138 173.769 174.900 0.011 0.000 1.320 68 G CA -0.683 44.424 45.100 0.011 0.000 0.860 68 G HN 0.866 nan 8.290 nan 0.000 0.538 69 V N 0.336 120.253 119.914 0.004 0.000 2.435 69 V HA 0.700 4.820 4.120 -0.000 0.000 0.290 69 V C 0.156 176.252 176.094 0.002 0.000 1.030 69 V CA -0.611 61.691 62.300 0.003 0.000 0.881 69 V CB 1.441 33.263 31.823 -0.002 0.000 0.983 69 V HN 1.085 nan 8.190 nan 0.000 0.445 70 L N 4.426 125.653 121.223 0.007 0.000 2.325 70 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 70 L C 0.524 177.397 176.870 0.004 0.000 1.004 70 L CA 0.685 55.529 54.840 0.008 0.000 0.823 70 L CB 1.689 43.760 42.059 0.020 0.000 1.236 70 L HN 0.720 nan 8.230 nan 0.000 0.415 71 Q N 2.464 122.264 119.800 0.001 0.000 2.391 71 Q HA 0.225 4.565 4.340 -0.000 0.000 0.243 71 Q C -0.173 175.828 176.000 0.001 0.000 0.874 71 Q CA -0.002 55.801 55.803 -0.001 0.000 0.950 71 Q CB 0.624 29.359 28.738 -0.005 0.000 1.103 71 Q HN 0.552 nan 8.270 nan 0.000 0.544 72 K N 2.102 122.504 120.400 0.004 0.000 2.436 72 K HA -0.021 4.299 4.320 -0.000 0.000 0.275 72 K C -0.431 176.176 176.600 0.011 0.000 0.999 72 K CA 0.090 56.382 56.287 0.008 0.000 0.980 72 K CB 0.372 32.879 32.500 0.012 0.000 0.919 72 K HN -0.069 nan 8.250 nan 0.000 0.484 73 D N 3.502 123.907 120.400 0.009 0.000 2.558 73 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 73 D C -0.634 175.675 176.300 0.016 0.000 1.143 73 D CA -0.454 53.551 54.000 0.009 0.000 1.010 73 D CB -0.074 40.728 40.800 0.004 0.000 1.068 73 D HN 0.256 nan 8.370 nan 0.000 0.511 74 V N -0.078 119.850 119.914 0.023 0.000 2.881 74 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 74 V C 0.335 176.453 176.094 0.040 0.000 1.070 74 V CA -0.794 61.527 62.300 0.035 0.000 0.976 74 V CB 1.827 33.679 31.823 0.047 0.000 1.038 74 V HN 0.157 nan 8.190 nan 0.000 0.446 75 T N 2.597 117.183 114.554 0.053 0.000 2.743 75 T HA 0.580 4.930 4.350 -0.000 0.000 0.292 75 T C -0.329 174.432 174.700 0.102 0.000 0.972 75 T CA -0.173 61.965 62.100 0.063 0.000 0.967 75 T CB 1.013 69.917 68.868 0.061 0.000 0.926 75 T HN 0.674 nan 8.240 nan 0.000 0.459 76 V N 3.192 123.184 119.914 0.131 0.000 2.394 76 V HA 0.740 4.860 4.120 -0.000 0.000 0.282 76 V C 0.240 176.525 176.094 0.318 0.000 1.031 76 V CA -0.930 61.501 62.300 0.219 0.000 0.881 76 V CB 1.246 33.244 31.823 0.293 0.000 0.982 76 V HN 1.010 nan 8.190 nan 0.000 0.451 77 A N 4.164 127.137 122.820 0.256 0.000 2.303 77 A HA 0.985 5.305 4.320 -0.000 0.000 0.320 77 A C -0.085 177.568 177.584 0.114 0.000 1.192 77 A CA -0.024 52.161 52.037 0.246 0.000 0.821 77 A CB 1.326 20.449 19.000 0.204 0.000 1.188 77 A HN 1.442 nan 8.150 nan 0.000 0.492 78 A N 1.531 124.343 122.820 -0.012 0.000 2.602 78 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 78 A C 0.502 177.940 177.584 -0.243 0.000 1.114 78 A CA -0.043 51.818 52.037 -0.294 0.000 0.683 78 A CB 0.088 18.618 19.000 -0.782 0.000 1.281 78 A HN 1.116 nan 8.150 nan 0.000 0.416 79 V N 0.073 119.854 119.914 -0.221 0.000 2.453 79 V HA 0.078 4.198 4.120 -0.000 0.000 0.247 79 V C 0.601 176.615 176.094 -0.133 0.000 1.048 79 V CA 2.427 64.651 62.300 -0.128 0.000 1.049 79 V CB -0.567 31.199 31.823 -0.094 0.000 0.672 79 V HN 0.863 nan 8.190 nan 0.000 0.457 80 D N -2.689 117.546 120.400 -0.276 0.000 2.648 80 D HA 0.420 5.060 4.640 -0.000 0.000 0.244 80 D C -1.803 174.247 176.300 -0.416 0.000 1.244 80 D CA -0.510 53.377 54.000 -0.187 0.000 0.772 80 D CB 1.789 42.563 40.800 -0.042 0.000 1.379 80 D HN -0.047 nan 8.370 nan 0.000 0.428 81 F N 0.595 120.556 119.950 0.018 0.000 2.565 81 F HA 0.428 4.955 4.527 -0.000 0.000 0.313 81 F C 0.876 176.686 175.800 0.016 0.000 1.091 81 F CA -0.859 57.152 58.000 0.018 0.000 0.915 81 F CB 1.940 40.949 39.000 0.016 0.000 1.208 81 F HN 0.160 nan 8.300 nan 0.000 0.453 82 S N 0.500 116.313 115.700 0.188 0.000 2.593 82 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 82 S C 1.306 175.976 174.600 0.116 0.000 1.334 82 S CA -0.186 58.083 58.200 0.115 0.000 1.015 82 S CB 1.206 64.454 63.200 0.080 0.000 0.912 82 S HN 0.966 nan 8.310 nan 0.000 0.541 83 G N 1.120 109.964 108.800 0.074 0.000 2.505 83 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 83 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 83 G C 1.246 176.171 174.900 0.041 0.000 1.145 83 G CA 1.432 46.563 45.100 0.051 0.000 0.761 83 G HN 0.752 nan 8.290 nan 0.000 0.571 84 T N 1.099 115.680 114.554 0.045 0.000 2.857 84 T HA 0.172 4.522 4.350 -0.000 0.000 0.266 84 T C 2.817 177.545 174.700 0.045 0.000 1.048 84 T CA 1.274 63.395 62.100 0.036 0.000 1.139 84 T CB -0.275 68.613 68.868 0.033 0.000 0.874 84 T HN 0.393 nan 8.240 nan 0.000 0.455 85 A N 1.491 124.360 122.820 0.081 0.000 1.858 85 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 85 A C 2.164 179.789 177.584 0.069 0.000 1.190 85 A CA 1.993 54.100 52.037 0.117 0.000 0.617 85 A CB -0.719 18.409 19.000 0.213 0.000 0.827 85 A HN 0.570 nan 8.150 nan 0.000 0.443 86 E N -1.144 119.075 120.200 0.031 0.000 2.085 86 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 86 E C 2.054 178.591 176.600 -0.105 0.000 0.994 86 E CA 1.692 57.999 56.400 -0.156 0.000 0.801 86 E CB -0.146 29.464 29.700 -0.150 0.000 0.743 86 E HN 0.576 nan 8.360 nan 0.000 0.453 87 T N 0.510 115.039 114.554 -0.042 0.000 2.674 87 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 87 T C 1.686 176.371 174.700 -0.026 0.000 1.039 87 T CA 1.376 63.457 62.100 -0.032 0.000 1.150 87 T CB -0.069 68.791 68.868 -0.012 0.000 0.864 87 T HN 0.139 nan 8.240 nan 0.000 0.427 88 K N 0.439 120.834 120.400 -0.009 0.000 2.097 88 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 88 K C 2.236 178.831 176.600 -0.009 0.000 1.049 88 K CA 1.069 57.355 56.287 -0.002 0.000 0.933 88 K CB -0.305 32.204 32.500 0.015 0.000 0.717 88 K HN 0.349 nan 8.250 nan 0.000 0.442 89 I N 1.554 122.113 120.570 -0.018 0.000 2.179 89 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 89 I C 1.538 177.628 176.117 -0.046 0.000 1.088 89 I CA 1.245 62.530 61.300 -0.026 0.000 1.357 89 I CB -0.298 37.673 38.000 -0.048 0.000 1.051 89 I HN 0.105 nan 8.210 nan 0.000 0.409 90 D N 0.482 120.838 120.400 -0.073 0.000 2.309 90 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 90 D C 2.149 178.426 176.300 -0.039 0.000 0.968 90 D CA 0.885 54.846 54.000 -0.065 0.000 0.882 90 D CB -0.162 40.589 40.800 -0.081 0.000 0.918 90 D HN 0.478 nan 8.370 nan 0.000 0.503 91 Q N -0.308 119.475 119.800 -0.029 0.000 2.230 91 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 91 Q C 1.797 177.789 176.000 -0.014 0.000 0.963 91 Q CA 0.868 56.659 55.803 -0.019 0.000 0.866 91 Q CB 0.536 29.266 28.738 -0.014 0.000 0.931 91 Q HN 0.322 nan 8.270 nan 0.000 0.452 92 V N -5.927 113.979 119.914 -0.013 0.000 3.398 92 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 92 V C 0.401 176.491 176.094 -0.006 0.000 1.496 92 V CA 0.270 62.566 62.300 -0.007 0.000 1.044 92 V CB 0.717 32.538 31.823 -0.003 0.000 0.880 92 V HN 0.201 nan 8.190 nan 0.000 0.443 93 G N 0.201 108.994 108.800 -0.013 0.000 2.795 93 G HA2 0.544 4.503 3.960 -0.000 0.000 0.127 93 G HA3 0.544 4.503 3.960 -0.000 0.000 0.127 93 G C -1.518 173.367 174.900 -0.025 0.000 1.203 93 G CA 0.176 45.270 45.100 -0.010 0.000 1.145 93 G HN 0.314 nan 8.290 nan 0.000 0.580 94 E N -0.376 119.808 120.200 -0.027 0.000 2.313 94 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 94 E C -0.788 175.765 176.600 -0.079 0.000 0.898 94 E CA -0.768 55.600 56.400 -0.052 0.000 0.803 94 E CB 1.718 31.401 29.700 -0.028 0.000 1.286 94 E HN 0.783 nan 8.360 nan 0.000 0.401 95 A N 3.549 126.249 122.820 -0.201 0.000 2.309 95 A HA 0.598 4.918 4.320 -0.000 0.000 0.290 95 A C -0.682 176.717 177.584 -0.309 0.000 1.206 95 A CA -0.343 51.435 52.037 -0.432 0.000 0.850 95 A CB 0.815 19.252 19.000 -0.940 0.000 1.118 95 A HN 0.339 nan 8.150 nan 0.000 0.523 96 V N 2.223 122.111 119.914 -0.042 0.000 2.914 96 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 96 V C 0.572 176.837 176.094 0.285 0.000 1.084 96 V CA -0.265 62.083 62.300 0.079 0.000 0.963 96 V CB 2.368 34.239 31.823 0.080 0.000 1.025 96 V HN 1.133 nan 8.190 nan 0.000 0.432 97 S N 2.754 118.569 115.700 0.192 0.000 2.617 97 S HA 0.358 4.827 4.470 -0.000 0.000 0.269 97 S C 0.756 175.403 174.600 0.078 0.000 1.292 97 S CA -0.369 57.942 58.200 0.185 0.000 1.010 97 S CB 1.060 64.323 63.200 0.105 0.000 0.944 97 S HN 0.463 nan 8.310 nan 0.000 0.536 98 L N 1.503 122.740 121.223 0.024 0.000 2.083 98 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 98 L C 2.453 179.226 176.870 -0.162 0.000 1.083 98 L CA 1.792 56.594 54.840 -0.063 0.000 0.752 98 L CB -1.353 40.666 42.059 -0.067 0.000 0.899 98 L HN 0.828 nan 8.230 nan 0.000 0.433 99 E N -1.099 119.036 120.200 -0.108 0.000 2.160 99 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 99 E C 2.205 178.730 176.600 -0.125 0.000 0.991 99 E CA 1.106 57.431 56.400 -0.126 0.000 0.810 99 E CB -0.110 29.548 29.700 -0.070 0.000 0.742 99 E HN 0.566 nan 8.360 nan 0.000 0.466 100 Q N -0.299 119.456 119.800 -0.076 0.000 2.062 100 Q HA 0.016 4.356 4.340 -0.000 0.000 0.196 100 Q C 2.329 178.286 176.000 -0.073 0.000 0.967 100 Q CA 1.046 56.817 55.803 -0.053 0.000 0.832 100 Q CB -0.159 28.573 28.738 -0.009 0.000 0.899 100 Q HN 0.309 nan 8.270 nan 0.000 0.442 101 A N 1.251 124.026 122.820 -0.075 0.000 1.917 101 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 101 A C 2.041 179.501 177.584 -0.208 0.000 1.182 101 A CA 1.326 53.334 52.037 -0.047 0.000 0.633 101 A CB -0.792 18.237 19.000 0.049 0.000 0.819 101 A HN 0.329 nan 8.150 nan 0.000 0.448 102 I N -0.842 119.413 120.570 -0.526 0.000 2.286 102 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 102 I C 2.577 178.531 176.117 -0.273 0.000 1.115 102 I CA 1.796 62.669 61.300 -0.711 0.000 1.392 102 I CB -0.326 37.234 38.000 -0.734 0.000 1.065 102 I HN 0.546 nan 8.210 nan 0.000 0.418 103 E N 1.168 121.269 120.200 -0.165 0.000 2.076 103 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 103 E C 1.861 178.451 176.600 -0.017 0.000 0.979 103 E CA 1.025 57.380 56.400 -0.075 0.000 0.807 103 E CB 0.128 29.793 29.700 -0.060 0.000 0.761 103 E HN 0.428 nan 8.360 nan 0.000 0.454 104 N N 0.976 119.676 118.700 -0.001 0.000 2.188 104 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 104 N C 0.599 176.159 175.510 0.084 0.000 1.018 104 N CA 0.894 53.967 53.050 0.038 0.000 0.858 104 N CB -0.115 38.398 38.487 0.043 0.000 0.989 104 N HN 0.065 nan 8.380 nan 0.000 0.426 105 N N 0.277 119.061 118.700 0.139 0.000 2.723 105 N HA 0.189 4.929 4.740 -0.000 0.000 0.290 105 N C -2.212 173.528 175.510 0.384 0.000 1.882 105 N CA -1.827 51.369 53.050 0.242 0.000 0.851 105 N CB 0.890 39.559 38.487 0.304 0.000 1.234 105 N HN -0.048 nan 8.380 nan 0.000 0.491 106 P HA -0.081 nan 4.420 nan 0.000 0.222 106 P C 0.375 177.923 177.300 0.413 0.000 1.147 106 P CA 1.020 64.302 63.100 0.303 0.000 0.790 106 P CB 0.610 32.386 31.700 0.127 0.000 0.780 107 E N -0.451 119.906 120.200 0.262 0.000 2.481 107 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 107 E C 1.308 177.929 176.600 0.036 0.000 1.047 107 E CA 0.500 56.983 56.400 0.137 0.000 0.867 107 E CB -1.095 28.656 29.700 0.085 0.000 0.858 107 E HN 0.216 nan 8.360 nan 0.000 0.513 108 G N 1.609 110.466 108.800 0.095 0.000 2.366 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.299 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.299 108 G C 0.112 174.866 174.900 -0.244 0.000 1.020 108 G CA 0.583 45.472 45.100 -0.351 0.000 1.026 108 G HN 0.342 nan 8.290 nan 0.000 0.512 109 S N -0.157 115.514 115.700 -0.049 0.000 2.617 109 S HA 0.630 5.100 4.470 -0.000 0.000 0.283 109 S C 0.456 175.082 174.600 0.044 0.000 1.189 109 S CA -0.242 57.928 58.200 -0.050 0.000 1.036 109 S CB 1.112 64.346 63.200 0.056 0.000 1.014 109 S HN 0.895 nan 8.310 nan 0.000 0.522 110 H N -1.299 117.744 119.070 -0.045 0.000 2.702 110 H HA -0.111 4.445 4.556 -0.000 0.000 0.328 110 H C -0.850 174.463 175.328 -0.025 0.000 1.111 110 H CA 0.742 56.775 56.048 -0.025 0.000 1.109 110 H CB -1.546 28.214 29.762 -0.003 0.000 1.606 110 H HN 0.609 nan 8.280 nan 0.000 0.399 111 V N 1.867 121.776 119.914 -0.009 0.000 2.851 111 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 111 V C -0.606 175.462 176.094 -0.044 0.000 1.129 111 V CA -0.928 61.361 62.300 -0.019 0.000 0.932 111 V CB 2.582 34.353 31.823 -0.086 0.000 1.024 111 V HN 0.505 nan 8.190 nan 0.000 0.426 112 R N 4.796 125.292 120.500 -0.006 0.000 2.295 112 R HA 0.690 5.030 4.340 -0.000 0.000 0.324 112 R C -1.459 174.835 176.300 -0.010 0.000 0.968 112 R CA -0.288 55.805 56.100 -0.010 0.000 0.837 112 R CB 1.667 31.980 30.300 0.021 0.000 1.133 112 R HN 0.548 nan 8.270 nan 0.000 0.450 113 V N 6.569 126.462 119.914 -0.036 0.000 2.455 113 V HA 0.279 4.399 4.120 -0.000 0.000 0.273 113 V C 0.216 176.297 176.094 -0.022 0.000 1.045 113 V CA -0.193 62.089 62.300 -0.030 0.000 0.976 113 V CB 0.814 32.606 31.823 -0.052 0.000 0.993 113 V HN 0.625 nan 8.190 nan 0.000 0.475 114 I N 6.253 126.823 120.570 -0.001 0.000 2.509 114 I HA 0.666 4.836 4.170 -0.000 0.000 0.293 114 I C 0.055 176.175 176.117 0.004 0.000 1.020 114 I CA -0.429 60.876 61.300 0.008 0.000 1.088 114 I CB 2.027 40.059 38.000 0.053 0.000 1.267 114 I HN 0.819 nan 8.210 nan 0.000 0.430 115 R N 0.000 120.499 120.500 -0.001 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.101 56.100 0.002 0.000 0.921 115 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535