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 1yjn_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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.423 121.828 120.400 0.008 0.000 2.436 2 K HA 0.274 4.594 4.320 -0.000 0.000 0.275 2 K C 1.039 177.644 176.600 0.007 0.000 0.999 2 K CA -0.046 56.248 56.287 0.011 0.000 0.980 2 K CB 0.865 33.379 32.500 0.024 0.000 0.919 2 K HN 0.587 nan 8.250 nan 0.000 0.484 3 T N 0.912 115.469 114.554 0.005 0.000 3.010 3 T HA -0.063 4.287 4.350 -0.000 0.000 0.252 3 T C 0.563 175.266 174.700 0.005 0.000 1.047 3 T CA 0.263 62.365 62.100 0.003 0.000 1.140 3 T CB -0.042 68.826 68.868 0.000 0.000 0.885 3 T HN 0.493 nan 8.240 nan 0.000 0.464 4 N N 2.192 120.897 118.700 0.008 0.000 2.438 4 N HA 0.083 4.822 4.740 -0.000 0.000 0.267 4 N C -2.074 173.440 175.510 0.006 0.000 1.222 4 N CA -1.631 51.424 53.050 0.008 0.000 0.930 4 N CB 1.475 39.969 38.487 0.012 0.000 1.083 4 N HN 0.037 nan 8.380 nan 0.000 0.476 5 P HA -0.119 nan 4.420 nan 0.000 0.216 5 P C 0.972 178.271 177.300 -0.001 0.000 1.150 5 P CA 1.339 64.440 63.100 0.001 0.000 0.837 5 P CB 0.300 32.000 31.700 -0.000 0.000 0.786 6 R N -0.693 119.807 120.500 -0.001 0.000 2.082 6 R HA -0.115 4.225 4.340 -0.000 0.000 0.228 6 R C 2.233 178.529 176.300 -0.007 0.000 1.140 6 R CA 1.261 57.358 56.100 -0.005 0.000 0.920 6 R CB -1.794 28.504 30.300 -0.003 0.000 0.828 6 R HN 0.138 nan 8.270 nan 0.000 0.430 7 L N 1.617 122.839 121.223 -0.001 0.000 2.103 7 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 7 L C 2.077 178.947 176.870 -0.000 0.000 1.080 7 L CA 1.849 56.690 54.840 0.001 0.000 0.764 7 L CB -0.561 41.511 42.059 0.022 0.000 0.890 7 L HN 0.087 nan 8.230 nan 0.000 0.435 8 S N -0.793 114.909 115.700 0.003 0.000 2.351 8 S HA -0.186 4.284 4.470 -0.000 0.000 0.220 8 S C 1.913 176.509 174.600 -0.006 0.000 1.035 8 S CA 1.590 59.791 58.200 0.002 0.000 1.031 8 S CB -0.499 62.702 63.200 0.002 0.000 0.928 8 S HN 0.643 nan 8.310 nan 0.000 0.433 9 S N 2.032 117.725 115.700 -0.011 0.000 2.348 9 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 9 S C 1.890 176.472 174.600 -0.029 0.000 1.033 9 S CA 1.228 59.417 58.200 -0.018 0.000 1.010 9 S CB -0.742 62.447 63.200 -0.018 0.000 0.891 9 S HN 0.391 nan 8.310 nan 0.000 0.442 10 L N 2.286 123.488 121.223 -0.035 0.000 2.034 10 L HA -0.165 4.175 4.340 -0.000 0.000 0.217 10 L C 1.937 178.772 176.870 -0.057 0.000 1.077 10 L CA 1.710 56.517 54.840 -0.056 0.000 0.769 10 L CB -0.820 41.206 42.059 -0.055 0.000 0.890 10 L HN 0.322 nan 8.230 nan 0.000 0.435 11 I N -0.404 120.145 120.570 -0.035 0.000 2.163 11 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 11 I C 2.641 178.747 176.117 -0.018 0.000 1.085 11 I CA 1.363 62.649 61.300 -0.023 0.000 1.347 11 I CB -0.699 37.298 38.000 -0.006 0.000 1.044 11 I HN 0.462 nan 8.210 nan 0.000 0.408 12 A N 0.558 123.369 122.820 -0.016 0.000 1.908 12 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 12 A C 1.934 179.506 177.584 -0.020 0.000 1.181 12 A CA 2.185 54.215 52.037 -0.011 0.000 0.627 12 A CB -0.616 18.378 19.000 -0.011 0.000 0.818 12 A HN 0.389 nan 8.150 nan 0.000 0.445 13 D N 0.106 120.483 120.400 -0.039 0.000 2.078 13 D HA -0.128 4.511 4.640 -0.000 0.000 0.193 13 D C 1.977 178.236 176.300 -0.069 0.000 0.990 13 D CA 1.100 55.064 54.000 -0.060 0.000 0.827 13 D CB -0.614 40.133 40.800 -0.088 0.000 0.975 13 D HN 0.412 nan 8.370 nan 0.000 0.451 14 L N 0.632 121.802 121.223 -0.087 0.000 2.103 14 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 14 L C 2.359 179.253 176.870 0.040 0.000 1.080 14 L CA 1.503 56.304 54.840 -0.065 0.000 0.764 14 L CB -0.250 41.791 42.059 -0.030 0.000 0.890 14 L HN 0.075 nan 8.230 nan 0.000 0.435 15 K N -1.016 119.401 120.400 0.029 0.000 1.980 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 15 K C 2.241 178.871 176.600 0.049 0.000 1.043 15 K CA 1.410 57.726 56.287 0.048 0.000 0.938 15 K CB -0.483 32.035 32.500 0.029 0.000 0.724 15 K HN 0.061 nan 8.250 nan 0.000 0.438 16 S N 0.687 116.402 115.700 0.024 0.000 2.413 16 S HA -0.265 4.205 4.470 -0.000 0.000 0.237 16 S C 1.926 176.551 174.600 0.041 0.000 1.044 16 S CA 1.527 59.741 58.200 0.023 0.000 1.024 16 S CB -0.267 62.936 63.200 0.005 0.000 0.829 16 S HN 0.406 nan 8.310 nan 0.000 0.475 17 A N 0.824 123.675 122.820 0.052 0.000 1.874 17 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 17 A C 2.468 180.166 177.584 0.190 0.000 1.189 17 A CA 1.438 53.540 52.037 0.108 0.000 0.615 17 A CB -1.313 17.720 19.000 0.055 0.000 0.830 17 A HN 0.780 nan 8.150 nan 0.000 0.443 18 A N -0.288 122.654 122.820 0.203 0.000 2.019 18 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 18 A C 2.231 179.869 177.584 0.091 0.000 1.164 18 A CA 1.502 53.639 52.037 0.168 0.000 0.644 18 A CB -0.334 18.758 19.000 0.153 0.000 0.805 18 A HN 0.558 nan 8.150 nan 0.000 0.449 19 R N -0.566 119.978 120.500 0.074 0.000 2.048 19 R HA 0.026 4.366 4.340 -0.000 0.000 0.224 19 R C 2.531 178.858 176.300 0.044 0.000 1.163 19 R CA 1.288 57.416 56.100 0.047 0.000 0.956 19 R CB -0.467 29.855 30.300 0.037 0.000 0.849 19 R HN 0.462 nan 8.270 nan 0.000 0.435 20 S N 0.974 116.702 115.700 0.048 0.000 2.436 20 S HA -0.099 4.371 4.470 -0.000 0.000 0.215 20 S C 1.180 175.810 174.600 0.050 0.000 1.047 20 S CA 1.008 59.234 58.200 0.042 0.000 1.086 20 S CB -0.338 62.886 63.200 0.040 0.000 1.072 20 S HN 0.229 nan 8.310 nan 0.000 0.411 21 S N 0.655 116.397 115.700 0.070 0.000 2.658 21 S HA 0.266 4.736 4.470 -0.000 0.000 0.249 21 S C 1.569 176.206 174.600 0.061 0.000 1.363 21 S CA 0.124 58.370 58.200 0.075 0.000 0.964 21 S CB -0.169 63.102 63.200 0.120 0.000 0.973 21 S HN 0.641 nan 8.310 nan 0.000 0.588 22 G N -0.414 108.411 108.800 0.043 0.000 2.880 22 G HA2 0.330 4.290 3.960 -0.000 0.000 0.209 22 G HA3 0.330 4.290 3.960 -0.000 0.000 0.209 22 G C 0.647 175.538 174.900 -0.015 0.000 1.157 22 G CA 0.061 45.168 45.100 0.011 0.000 0.779 22 G HN 0.883 nan 8.290 nan 0.000 0.539 23 G N 0.149 108.950 108.800 0.001 0.000 2.138 23 G HA2 0.348 4.308 3.960 -0.000 0.000 0.244 23 G HA3 0.348 4.308 3.960 -0.000 0.000 0.244 23 G C 0.919 175.756 174.900 -0.104 0.000 1.166 23 G CA 0.391 45.420 45.100 -0.118 0.000 0.902 23 G HN 0.479 nan 8.290 nan 0.000 0.460 24 A N 2.092 124.798 122.820 -0.190 0.000 2.167 24 A HA 0.267 4.587 4.320 -0.000 0.000 0.208 24 A C 2.332 179.833 177.584 -0.138 0.000 1.198 24 A CA 1.164 53.130 52.037 -0.118 0.000 0.863 24 A CB 0.049 18.985 19.000 -0.108 0.000 0.904 24 A HN 1.316 nan 8.150 nan 0.000 0.484 25 V N -3.863 115.874 119.914 -0.296 0.000 2.488 25 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 25 V C 2.104 178.176 176.094 -0.036 0.000 1.046 25 V CA 1.235 63.373 62.300 -0.270 0.000 1.053 25 V CB -1.576 29.932 31.823 -0.524 0.000 0.679 25 V HN 0.676 nan 8.190 nan 0.000 0.458 26 W N 1.612 122.904 121.300 -0.013 0.000 2.342 26 W HA 0.010 4.670 4.660 -0.000 0.000 0.297 26 W C 2.562 179.071 176.519 -0.016 0.000 1.213 26 W CA 0.489 57.826 57.345 -0.013 0.000 1.251 26 W CB -0.497 28.959 29.460 -0.007 0.000 1.136 26 W HN 0.396 nan 8.180 nan 0.000 0.526 27 G N -0.762 108.163 108.800 0.208 0.000 2.623 27 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 27 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 27 G C 0.808 175.752 174.900 0.072 0.000 1.138 27 G CA 1.073 46.241 45.100 0.113 0.000 0.794 27 G HN 0.160 nan 8.290 nan 0.000 0.535 28 D N -0.053 120.384 120.400 0.062 0.000 2.110 28 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 28 D C 2.675 179.000 176.300 0.042 0.000 0.975 28 D CA 0.603 54.621 54.000 0.029 0.000 0.839 28 D CB 0.081 40.879 40.800 -0.005 0.000 0.996 28 D HN 0.067 nan 8.370 nan 0.000 0.464 29 V N 0.897 120.861 119.914 0.083 0.000 2.407 29 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 29 V C 2.486 178.599 176.094 0.032 0.000 1.055 29 V CA 1.631 63.971 62.300 0.067 0.000 1.049 29 V CB -0.892 31.019 31.823 0.148 0.000 0.662 29 V HN 0.276 nan 8.190 nan 0.000 0.455 30 A N -0.264 122.592 122.820 0.060 0.000 1.978 30 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 30 A C 2.192 179.788 177.584 0.020 0.000 1.170 30 A CA 2.097 54.153 52.037 0.032 0.000 0.636 30 A CB -0.393 18.637 19.000 0.049 0.000 0.810 30 A HN 0.652 nan 8.150 nan 0.000 0.448 31 E N -1.139 119.077 120.200 0.026 0.000 2.028 31 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 31 E C 2.297 178.914 176.600 0.028 0.000 0.984 31 E CA 0.979 57.395 56.400 0.026 0.000 0.800 31 E CB -0.176 29.538 29.700 0.023 0.000 0.758 31 E HN 0.420 nan 8.360 nan 0.000 0.448 32 R N 1.539 122.046 120.500 0.012 0.000 2.117 32 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 32 R C 1.947 178.250 176.300 0.005 0.000 1.143 32 R CA 1.410 57.519 56.100 0.014 0.000 0.968 32 R CB -0.732 29.555 30.300 -0.021 0.000 0.863 32 R HN 0.205 nan 8.270 nan 0.000 0.444 33 L N -0.318 120.845 121.223 -0.099 0.000 2.156 33 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 33 L C 2.316 179.295 176.870 0.182 0.000 1.095 33 L CA 1.372 56.102 54.840 -0.184 0.000 0.770 33 L CB -0.439 41.509 42.059 -0.186 0.000 0.914 33 L HN 0.289 nan 8.230 nan 0.000 0.439 34 E N 0.240 120.502 120.200 0.103 0.000 2.338 34 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 34 E C 0.519 177.187 176.600 0.112 0.000 1.007 34 E CA 0.484 56.941 56.400 0.095 0.000 0.849 34 E CB 0.331 30.062 29.700 0.051 0.000 0.774 34 E HN 0.374 nan 8.360 nan 0.000 0.506 35 K N 0.841 121.335 120.400 0.157 0.000 2.102 35 K HA 0.194 4.514 4.320 -0.000 0.000 0.244 35 K C -2.492 174.126 176.600 0.030 0.000 1.021 35 K CA -1.923 54.423 56.287 0.100 0.000 0.913 35 K CB 0.197 32.758 32.500 0.102 0.000 1.062 35 K HN -0.187 nan 8.250 nan 0.000 0.485 36 P HA -0.074 nan 4.420 nan 0.000 0.264 36 P C 0.020 177.062 177.300 -0.430 0.000 1.179 36 P CA 0.530 63.531 63.100 -0.167 0.000 0.763 36 P CB 0.436 32.079 31.700 -0.094 0.000 0.806 37 R N 2.945 123.140 120.500 -0.508 0.000 2.091 37 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 37 R C 2.348 178.423 176.300 -0.375 0.000 1.136 37 R CA 1.846 57.518 56.100 -0.714 0.000 0.959 37 R CB -0.408 29.701 30.300 -0.319 0.000 0.856 37 R HN 0.570 nan 8.270 nan 0.000 0.437 38 R N 0.511 120.894 120.500 -0.195 0.000 2.117 38 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 38 R C 2.062 178.333 176.300 -0.048 0.000 1.143 38 R CA 1.964 58.011 56.100 -0.089 0.000 0.968 38 R CB -1.186 29.078 30.300 -0.061 0.000 0.863 38 R HN 0.249 nan 8.270 nan 0.000 0.444 39 T N -1.955 112.568 114.554 -0.051 0.000 3.035 39 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 39 T C 0.736 175.510 174.700 0.123 0.000 1.109 39 T CA 0.307 62.424 62.100 0.029 0.000 1.119 39 T CB -0.595 68.299 68.868 0.043 0.000 0.900 39 T HN 0.421 nan 8.240 nan 0.000 0.503 40 H N 1.206 120.267 119.070 -0.014 0.000 2.871 40 H HA 0.445 5.001 4.556 -0.000 0.000 0.377 40 H C 0.567 175.882 175.328 -0.022 0.000 1.307 40 H CA -0.462 55.574 56.048 -0.019 0.000 1.449 40 H CB 0.375 30.124 29.762 -0.022 0.000 1.452 40 H HN 0.451 nan 8.280 nan 0.000 0.619 41 A N 1.433 124.302 122.820 0.082 0.000 2.309 41 A HA 0.232 4.552 4.320 -0.000 0.000 0.298 41 A C -0.350 177.241 177.584 0.010 0.000 1.165 41 A CA -0.597 51.453 52.037 0.023 0.000 0.821 41 A CB 0.349 19.339 19.000 -0.016 0.000 1.102 41 A HN 0.778 nan 8.150 nan 0.000 0.500 42 E N 1.857 122.062 120.200 0.009 0.000 2.331 42 E HA 0.423 4.773 4.350 -0.000 0.000 0.243 42 E C -1.391 175.211 176.600 0.003 0.000 0.925 42 E CA -0.369 56.033 56.400 0.003 0.000 0.760 42 E CB 1.722 31.428 29.700 0.011 0.000 1.254 42 E HN 0.372 nan 8.360 nan 0.000 0.419 43 V N 2.922 122.833 119.914 -0.004 0.000 2.459 43 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 43 V C 0.186 176.296 176.094 0.026 0.000 1.029 43 V CA -1.026 61.281 62.300 0.012 0.000 0.874 43 V CB 1.582 33.411 31.823 0.009 0.000 0.985 43 V HN 0.573 nan 8.190 nan 0.000 0.438 44 N N 2.575 121.298 118.700 0.039 0.000 2.495 44 N HA 0.455 5.194 4.740 -0.000 0.000 0.280 44 N C 1.126 176.672 175.510 0.060 0.000 1.168 44 N CA -0.584 52.494 53.050 0.047 0.000 0.978 44 N CB 2.130 40.642 38.487 0.042 0.000 1.191 44 N HN 0.496 nan 8.380 nan 0.000 0.497 45 L N 0.765 122.026 121.223 0.063 0.000 2.013 45 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 45 L C 2.360 179.265 176.870 0.059 0.000 1.073 45 L CA 1.692 56.572 54.840 0.066 0.000 0.753 45 L CB -0.867 41.226 42.059 0.058 0.000 0.890 45 L HN 0.696 nan 8.230 nan 0.000 0.432 46 G N -0.359 108.471 108.800 0.049 0.000 2.517 46 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.222 46 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.222 46 G C 1.783 176.717 174.900 0.057 0.000 1.109 46 G CA 1.027 46.151 45.100 0.041 0.000 0.746 46 G HN 0.334 nan 8.290 nan 0.000 0.576 47 R N -0.175 120.379 120.500 0.088 0.000 2.093 47 R HA 0.163 4.503 4.340 -0.000 0.000 0.224 47 R C 2.498 178.912 176.300 0.191 0.000 1.101 47 R CA 0.583 56.776 56.100 0.155 0.000 0.979 47 R CB -0.196 30.188 30.300 0.140 0.000 0.877 47 R HN 0.435 nan 8.270 nan 0.000 0.441 48 I N 0.726 121.374 120.570 0.129 0.000 2.202 48 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 48 I C 2.238 178.415 176.117 0.099 0.000 1.091 48 I CA 1.220 62.596 61.300 0.127 0.000 1.368 48 I CB -0.393 37.669 38.000 0.103 0.000 1.058 48 I HN 0.185 nan 8.210 nan 0.000 0.410 49 E N 1.562 121.798 120.200 0.061 0.000 2.273 49 E HA -0.266 4.083 4.350 -0.000 0.000 0.198 49 E C 2.146 178.734 176.600 -0.021 0.000 1.002 49 E CA 1.377 57.791 56.400 0.023 0.000 0.828 49 E CB -0.234 29.474 29.700 0.013 0.000 0.747 49 E HN 0.289 nan 8.360 nan 0.000 0.491 50 R N -1.615 118.858 120.500 -0.045 0.000 2.210 50 R HA -0.003 4.337 4.340 -0.000 0.000 0.203 50 R C 0.764 176.812 176.300 -0.420 0.000 1.010 50 R CA 0.889 56.831 56.100 -0.264 0.000 1.008 50 R CB 0.145 30.212 30.300 -0.388 0.000 0.923 50 R HN 0.297 nan 8.270 nan 0.000 0.469 51 Y N -1.492 118.818 120.300 0.016 0.000 2.499 51 Y HA 0.441 4.991 4.550 -0.000 0.000 0.253 51 Y C 0.347 176.257 175.900 0.017 0.000 1.105 51 Y CA -0.310 57.798 58.100 0.014 0.000 1.240 51 Y CB 0.780 39.248 38.460 0.012 0.000 1.289 51 Y HN -0.007 nan 8.280 nan 0.000 0.534 52 A N 1.507 124.416 122.820 0.149 0.000 2.322 52 A HA 0.585 4.905 4.320 -0.000 0.000 0.269 52 A C -0.102 177.523 177.584 0.069 0.000 1.094 52 A CA -0.344 51.755 52.037 0.103 0.000 0.807 52 A CB 0.330 19.385 19.000 0.091 0.000 1.047 52 A HN 0.382 nan 8.150 nan 0.000 0.487 53 Q N 1.081 120.919 119.800 0.062 0.000 2.347 53 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 53 Q C -0.929 175.096 176.000 0.041 0.000 1.064 53 Q CA -0.701 55.130 55.803 0.046 0.000 0.800 53 Q CB 1.415 30.180 28.738 0.046 0.000 1.304 53 Q HN 0.685 nan 8.270 nan 0.000 0.438 54 E N 1.696 121.914 120.200 0.029 0.000 2.508 54 E HA -0.129 4.221 4.350 -0.000 0.000 0.266 54 E C -0.507 176.105 176.600 0.020 0.000 1.010 54 E CA 0.903 57.316 56.400 0.023 0.000 0.955 54 E CB 0.242 29.950 29.700 0.013 0.000 0.946 54 E HN 0.722 nan 8.360 nan 0.000 0.454 55 D N 1.705 122.113 120.400 0.014 0.000 2.981 55 D HA -0.200 4.440 4.640 -0.000 0.000 0.223 55 D C -0.388 175.924 176.300 0.020 0.000 1.151 55 D CA 1.230 55.228 54.000 -0.003 0.000 0.827 55 D CB -0.796 39.986 40.800 -0.031 0.000 1.101 55 D HN 0.557 nan 8.370 nan 0.000 0.426 56 E N 0.587 120.817 120.200 0.050 0.000 2.502 56 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 56 E C -0.796 175.850 176.600 0.076 0.000 0.974 56 E CA -0.327 56.122 56.400 0.080 0.000 0.795 56 E CB 0.768 30.517 29.700 0.082 0.000 1.385 56 E HN -0.131 nan 8.360 nan 0.000 0.400 57 T N 2.047 116.652 114.554 0.086 0.000 2.933 57 T HA 0.014 4.364 4.350 -0.000 0.000 0.306 57 T C 0.207 174.965 174.700 0.096 0.000 1.045 57 T CA 0.048 62.208 62.100 0.099 0.000 1.143 57 T CB 0.594 69.540 68.868 0.131 0.000 1.003 57 T HN 0.180 nan 8.240 nan 0.000 0.540 58 V N 4.839 124.816 119.914 0.106 0.000 2.364 58 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 58 V C 0.278 176.441 176.094 0.115 0.000 1.036 58 V CA -0.628 61.731 62.300 0.098 0.000 0.880 58 V CB 1.287 33.171 31.823 0.102 0.000 0.991 58 V HN 0.668 nan 8.190 nan 0.000 0.460 59 V N 6.370 126.342 119.914 0.096 0.000 2.350 59 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 59 V C -0.031 176.100 176.094 0.060 0.000 1.028 59 V CA -0.409 61.962 62.300 0.118 0.000 0.860 59 V CB 1.849 33.770 31.823 0.163 0.000 0.990 59 V HN 0.626 nan 8.190 nan 0.000 0.453 60 V N 8.618 128.550 119.914 0.029 0.000 2.328 60 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 60 V C -1.703 174.358 176.094 -0.056 0.000 1.021 60 V CA -1.483 60.800 62.300 -0.027 0.000 0.838 60 V CB 1.874 33.652 31.823 -0.075 0.000 0.999 60 V HN 0.761 nan 8.190 nan 0.000 0.447 61 P HA 0.269 nan 4.420 nan 0.000 0.228 61 P C 0.395 177.600 177.300 -0.159 0.000 1.748 61 P CA 0.618 63.663 63.100 -0.092 0.000 0.909 61 P CB 0.545 32.206 31.700 -0.066 0.000 1.882 62 G N -0.013 108.696 108.800 -0.152 0.000 2.637 62 G HA2 0.203 4.163 3.960 -0.000 0.000 0.112 62 G HA3 0.203 4.163 3.960 -0.000 0.000 0.112 62 G C -1.668 173.137 174.900 -0.157 0.000 1.181 62 G CA -0.422 44.596 45.100 -0.137 0.000 1.150 62 G HN 0.238 nan 8.290 nan 0.000 0.561 63 K N -0.201 120.124 120.400 -0.125 0.000 2.328 63 K HA 0.711 5.031 4.320 -0.000 0.000 0.246 63 K C -1.282 175.222 176.600 -0.160 0.000 0.955 63 K CA -0.586 55.595 56.287 -0.177 0.000 0.817 63 K CB 2.469 34.914 32.500 -0.092 0.000 1.208 63 K HN 0.293 nan 8.250 nan 0.000 0.432 64 V N 4.736 124.519 119.914 -0.219 0.000 2.483 64 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 64 V C -0.213 175.893 176.094 0.020 0.000 1.035 64 V CA -0.854 61.397 62.300 -0.081 0.000 0.896 64 V CB 1.276 33.071 31.823 -0.047 0.000 0.986 64 V HN 0.645 nan 8.190 nan 0.000 0.447 65 L N 2.838 124.085 121.223 0.039 0.000 2.322 65 L HA 0.667 5.006 4.340 -0.000 0.000 0.269 65 L C 1.178 178.087 176.870 0.065 0.000 1.012 65 L CA -0.631 54.240 54.840 0.051 0.000 0.815 65 L CB 1.532 43.611 42.059 0.033 0.000 1.295 65 L HN 0.748 nan 8.230 nan 0.000 0.438 66 G N 0.331 109.167 108.800 0.060 0.000 3.562 66 G HA2 0.170 4.130 3.960 -0.000 0.000 0.279 66 G HA3 0.170 4.130 3.960 -0.000 0.000 0.279 66 G C 0.097 175.022 174.900 0.041 0.000 1.314 66 G CA -0.093 45.041 45.100 0.055 0.000 1.189 66 G HN 0.441 nan 8.290 nan 0.000 0.562 67 S N -0.015 115.708 115.700 0.039 0.000 2.525 67 S HA 0.727 5.196 4.470 -0.000 0.000 0.278 67 S C 0.750 175.370 174.600 0.032 0.000 1.234 67 S CA 0.436 58.655 58.200 0.031 0.000 1.058 67 S CB 1.413 64.629 63.200 0.028 0.000 0.983 67 S HN 1.351 nan 8.310 nan 0.000 0.495 68 G N 1.153 109.969 108.800 0.026 0.000 2.757 68 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.638 68 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.638 68 G C -0.919 173.995 174.900 0.023 0.000 1.344 68 G CA -0.593 44.521 45.100 0.023 0.000 0.855 68 G HN 0.894 nan 8.290 nan 0.000 0.537 69 V N -0.063 119.862 119.914 0.018 0.000 2.732 69 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 69 V C 0.170 176.275 176.094 0.018 0.000 1.053 69 V CA -0.637 61.673 62.300 0.016 0.000 0.957 69 V CB 1.647 33.475 31.823 0.010 0.000 1.018 69 V HN 1.268 nan 8.190 nan 0.000 0.452 70 L N 2.501 123.735 121.223 0.019 0.000 2.406 70 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 70 L C 0.286 177.164 176.870 0.013 0.000 0.980 70 L CA 0.593 55.446 54.840 0.021 0.000 0.831 70 L CB 1.884 43.962 42.059 0.031 0.000 1.253 70 L HN 0.731 nan 8.230 nan 0.000 0.406 71 Q N 2.347 122.153 119.800 0.009 0.000 2.471 71 Q HA 0.252 4.592 4.340 -0.000 0.000 0.241 71 Q C -0.235 175.769 176.000 0.007 0.000 0.886 71 Q CA -0.095 55.711 55.803 0.005 0.000 0.953 71 Q CB 0.612 29.350 28.738 0.001 0.000 1.108 71 Q HN 0.535 nan 8.270 nan 0.000 0.575 72 K N 2.374 122.780 120.400 0.009 0.000 2.484 72 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 72 K C -0.424 176.185 176.600 0.015 0.000 1.013 72 K CA 0.261 56.556 56.287 0.012 0.000 1.029 72 K CB 0.281 32.791 32.500 0.018 0.000 0.902 72 K HN 0.011 nan 8.250 nan 0.000 0.481 73 D N 3.709 124.116 120.400 0.012 0.000 2.688 73 D HA 0.057 4.697 4.640 -0.000 0.000 0.228 73 D C -0.343 175.967 176.300 0.017 0.000 1.116 73 D CA -0.464 53.542 54.000 0.010 0.000 1.023 73 D CB -0.094 40.709 40.800 0.005 0.000 1.100 73 D HN 0.252 nan 8.370 nan 0.000 0.487 74 V N -0.596 119.333 119.914 0.026 0.000 2.834 74 V HA 0.630 4.750 4.120 -0.000 0.000 0.313 74 V C 0.463 176.582 176.094 0.041 0.000 1.060 74 V CA -0.773 61.550 62.300 0.038 0.000 0.989 74 V CB 1.744 33.598 31.823 0.052 0.000 1.041 74 V HN 0.129 nan 8.190 nan 0.000 0.459 75 T N 2.775 117.361 114.554 0.053 0.000 2.781 75 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 75 T C -0.228 174.532 174.700 0.100 0.000 1.001 75 T CA -0.152 61.983 62.100 0.059 0.000 0.950 75 T CB 0.805 69.707 68.868 0.056 0.000 0.955 75 T HN 0.644 nan 8.240 nan 0.000 0.471 76 V N 3.259 123.248 119.914 0.126 0.000 2.432 76 V HA 0.675 4.795 4.120 -0.000 0.000 0.275 76 V C 0.348 176.633 176.094 0.318 0.000 1.043 76 V CA -0.791 61.640 62.300 0.218 0.000 0.925 76 V CB 1.048 33.050 31.823 0.298 0.000 0.985 76 V HN 0.981 nan 8.190 nan 0.000 0.466 77 A N 4.442 127.425 122.820 0.271 0.000 2.310 77 A HA 0.920 5.240 4.320 -0.000 0.000 0.304 77 A C -0.069 177.600 177.584 0.141 0.000 1.231 77 A CA -0.021 52.178 52.037 0.270 0.000 0.799 77 A CB 1.072 20.197 19.000 0.209 0.000 1.162 77 A HN 1.242 nan 8.150 nan 0.000 0.486 78 A N 1.610 124.439 122.820 0.015 0.000 2.483 78 A HA 0.712 5.032 4.320 -0.000 0.000 0.286 78 A C 0.769 178.204 177.584 -0.249 0.000 1.207 78 A CA -0.056 51.817 52.037 -0.273 0.000 0.764 78 A CB 0.136 18.742 19.000 -0.656 0.000 1.341 78 A HN 1.043 nan 8.150 nan 0.000 0.428 79 V N -0.127 119.639 119.914 -0.247 0.000 2.453 79 V HA 0.069 4.189 4.120 -0.000 0.000 0.247 79 V C 0.655 176.655 176.094 -0.156 0.000 1.048 79 V CA 2.492 64.696 62.300 -0.160 0.000 1.049 79 V CB -0.818 30.921 31.823 -0.139 0.000 0.672 79 V HN 0.930 nan 8.190 nan 0.000 0.457 80 D N -2.688 117.527 120.400 -0.307 0.000 2.683 80 D HA 0.439 5.079 4.640 -0.000 0.000 0.246 80 D C -1.707 174.328 176.300 -0.442 0.000 1.238 80 D CA -0.551 53.325 54.000 -0.207 0.000 0.759 80 D CB 1.337 42.105 40.800 -0.053 0.000 1.349 80 D HN -0.068 nan 8.370 nan 0.000 0.426 81 F N 0.915 120.870 119.950 0.008 0.000 2.532 81 F HA 0.461 4.988 4.527 -0.000 0.000 0.321 81 F C 0.712 176.518 175.800 0.011 0.000 1.089 81 F CA -0.934 57.073 58.000 0.011 0.000 0.926 81 F CB 2.066 41.072 39.000 0.010 0.000 1.168 81 F HN 0.243 nan 8.300 nan 0.000 0.459 82 S N 0.820 116.623 115.700 0.172 0.000 2.572 82 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 82 S C 1.313 175.983 174.600 0.118 0.000 1.341 82 S CA -0.204 58.061 58.200 0.108 0.000 1.043 82 S CB 1.187 64.432 63.200 0.075 0.000 0.887 82 S HN 0.960 nan 8.310 nan 0.000 0.516 83 G N 1.946 110.793 108.800 0.078 0.000 2.574 83 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 83 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 83 G C 1.315 176.244 174.900 0.049 0.000 1.173 83 G CA 1.532 46.666 45.100 0.057 0.000 0.772 83 G HN 0.771 nan 8.290 nan 0.000 0.585 84 T N 1.478 116.060 114.554 0.048 0.000 2.684 84 T HA -0.023 4.326 4.350 -0.000 0.000 0.267 84 T C 2.808 177.538 174.700 0.050 0.000 1.036 84 T CA 1.911 64.035 62.100 0.040 0.000 1.148 84 T CB -0.528 68.362 68.868 0.037 0.000 0.863 84 T HN 0.449 nan 8.240 nan 0.000 0.436 85 A N 1.380 124.250 122.820 0.083 0.000 1.849 85 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 85 A C 2.160 179.793 177.584 0.081 0.000 1.202 85 A CA 2.282 54.388 52.037 0.115 0.000 0.629 85 A CB -1.005 18.113 19.000 0.197 0.000 0.834 85 A HN 0.633 nan 8.150 nan 0.000 0.447 86 E N -1.308 118.936 120.200 0.074 0.000 2.187 86 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 86 E C 1.954 178.500 176.600 -0.090 0.000 1.004 86 E CA 1.826 58.160 56.400 -0.110 0.000 0.813 86 E CB -0.156 29.480 29.700 -0.106 0.000 0.736 86 E HN 0.616 nan 8.360 nan 0.000 0.468 87 T N 0.233 114.769 114.554 -0.029 0.000 2.770 87 T HA -0.049 4.301 4.350 -0.000 0.000 0.258 87 T C 1.613 176.301 174.700 -0.019 0.000 1.039 87 T CA 1.095 63.179 62.100 -0.026 0.000 1.143 87 T CB -0.048 68.815 68.868 -0.008 0.000 0.866 87 T HN 0.141 nan 8.240 nan 0.000 0.428 88 K N 0.641 121.042 120.400 0.000 0.000 2.211 88 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 88 K C 2.096 178.696 176.600 0.001 0.000 1.047 88 K CA 1.002 57.292 56.287 0.006 0.000 0.935 88 K CB -0.293 32.220 32.500 0.022 0.000 0.728 88 K HN 0.377 nan 8.250 nan 0.000 0.452 89 I N 1.256 121.820 120.570 -0.010 0.000 2.141 89 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 89 I C 1.564 177.657 176.117 -0.039 0.000 1.071 89 I CA 1.112 62.400 61.300 -0.020 0.000 1.345 89 I CB -0.291 37.682 38.000 -0.044 0.000 1.066 89 I HN 0.063 nan 8.210 nan 0.000 0.406 90 D N 0.823 121.182 120.400 -0.068 0.000 2.280 90 D HA -0.224 4.416 4.640 -0.000 0.000 0.206 90 D C 2.163 178.441 176.300 -0.036 0.000 0.988 90 D CA 1.099 55.062 54.000 -0.062 0.000 0.886 90 D CB -0.262 40.494 40.800 -0.074 0.000 0.914 90 D HN 0.504 nan 8.370 nan 0.000 0.473 91 Q N -0.245 119.539 119.800 -0.026 0.000 2.084 91 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 91 Q C 2.092 178.085 176.000 -0.012 0.000 0.978 91 Q CA 1.419 57.213 55.803 -0.016 0.000 0.844 91 Q CB 0.166 28.898 28.738 -0.010 0.000 0.898 91 Q HN 0.399 nan 8.270 nan 0.000 0.426 92 V N -4.967 114.942 119.914 -0.009 0.000 3.477 92 V HA 0.544 4.664 4.120 -0.000 0.000 0.297 92 V C 0.480 176.572 176.094 -0.004 0.000 1.433 92 V CA 0.371 62.669 62.300 -0.005 0.000 1.052 92 V CB 0.593 32.417 31.823 0.001 0.000 0.895 92 V HN 0.271 nan 8.190 nan 0.000 0.438 93 G N 0.328 109.122 108.800 -0.011 0.000 2.696 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.151 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.151 93 G C -1.441 173.443 174.900 -0.027 0.000 1.197 93 G CA 0.219 45.313 45.100 -0.010 0.000 1.053 93 G HN 0.393 nan 8.290 nan 0.000 0.546 94 E N -0.417 119.765 120.200 -0.031 0.000 2.307 94 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 94 E C -0.957 175.587 176.600 -0.093 0.000 0.900 94 E CA -0.821 55.542 56.400 -0.061 0.000 0.790 94 E CB 1.646 31.324 29.700 -0.037 0.000 1.261 94 E HN 0.818 nan 8.360 nan 0.000 0.405 95 A N 3.783 126.470 122.820 -0.222 0.000 2.276 95 A HA 0.598 4.918 4.320 -0.000 0.000 0.300 95 A C -0.641 176.712 177.584 -0.385 0.000 1.235 95 A CA -0.394 51.361 52.037 -0.470 0.000 0.867 95 A CB 0.777 19.180 19.000 -0.995 0.000 1.137 95 A HN 0.337 nan 8.150 nan 0.000 0.527 96 V N 2.207 122.052 119.914 -0.115 0.000 2.914 96 V HA 0.580 4.700 4.120 -0.000 0.000 0.314 96 V C 0.680 176.909 176.094 0.225 0.000 1.084 96 V CA -0.409 61.905 62.300 0.023 0.000 0.963 96 V CB 2.013 33.866 31.823 0.050 0.000 1.025 96 V HN 1.086 nan 8.190 nan 0.000 0.432 97 S N 2.634 118.428 115.700 0.156 0.000 2.585 97 S HA 0.270 4.739 4.470 -0.000 0.000 0.273 97 S C 0.779 175.416 174.600 0.062 0.000 1.339 97 S CA -0.261 58.038 58.200 0.166 0.000 1.028 97 S CB 0.845 64.095 63.200 0.083 0.000 0.906 97 S HN 0.525 nan 8.310 nan 0.000 0.528 98 L N 2.143 123.370 121.223 0.006 0.000 2.141 98 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 98 L C 2.419 179.168 176.870 -0.202 0.000 1.094 98 L CA 1.740 56.515 54.840 -0.108 0.000 0.763 98 L CB -1.181 40.803 42.059 -0.124 0.000 0.908 98 L HN 0.833 nan 8.230 nan 0.000 0.437 99 E N -1.105 119.017 120.200 -0.129 0.000 2.153 99 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 99 E C 2.186 178.705 176.600 -0.135 0.000 0.988 99 E CA 1.147 57.462 56.400 -0.141 0.000 0.811 99 E CB -0.074 29.578 29.700 -0.081 0.000 0.746 99 E HN 0.567 nan 8.360 nan 0.000 0.466 100 Q N -0.069 119.681 119.800 -0.084 0.000 2.008 100 Q HA -0.012 4.328 4.340 -0.000 0.000 0.196 100 Q C 2.348 178.307 176.000 -0.068 0.000 0.973 100 Q CA 1.042 56.812 55.803 -0.056 0.000 0.826 100 Q CB -0.262 28.466 28.738 -0.016 0.000 0.894 100 Q HN 0.289 nan 8.270 nan 0.000 0.439 101 A N 1.594 124.376 122.820 -0.063 0.000 1.894 101 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 101 A C 2.096 179.621 177.584 -0.097 0.000 1.237 101 A CA 1.831 53.857 52.037 -0.018 0.000 0.660 101 A CB -1.150 17.858 19.000 0.013 0.000 0.835 101 A HN 0.400 nan 8.150 nan 0.000 0.461 102 I N -0.961 119.349 120.570 -0.433 0.000 2.185 102 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 102 I C 2.669 178.694 176.117 -0.154 0.000 1.088 102 I CA 2.216 63.184 61.300 -0.554 0.000 1.347 102 I CB -0.305 37.303 38.000 -0.653 0.000 1.041 102 I HN 0.611 nan 8.210 nan 0.000 0.415 103 E N 0.699 120.837 120.200 -0.103 0.000 2.072 103 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 103 E C 1.762 178.375 176.600 0.021 0.000 0.982 103 E CA 1.041 57.422 56.400 -0.031 0.000 0.803 103 E CB 0.108 29.787 29.700 -0.035 0.000 0.755 103 E HN 0.470 nan 8.360 nan 0.000 0.453 104 N N 0.939 119.659 118.700 0.033 0.000 2.381 104 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 104 N C 0.371 175.944 175.510 0.106 0.000 1.025 104 N CA 0.751 53.837 53.050 0.061 0.000 0.888 104 N CB 0.015 38.538 38.487 0.059 0.000 0.965 104 N HN 0.072 nan 8.380 nan 0.000 0.438 105 N N -0.261 118.540 118.700 0.169 0.000 2.700 105 N HA 0.137 4.877 4.740 -0.000 0.000 0.242 105 N C -2.295 173.454 175.510 0.399 0.000 1.541 105 N CA -1.392 51.806 53.050 0.248 0.000 0.764 105 N CB 0.913 39.571 38.487 0.285 0.000 1.319 105 N HN -0.126 nan 8.380 nan 0.000 0.518 106 P HA -0.085 nan 4.420 nan 0.000 0.219 106 P C 0.265 177.787 177.300 0.370 0.000 1.146 106 P CA 1.122 64.425 63.100 0.339 0.000 0.808 106 P CB 0.542 32.338 31.700 0.159 0.000 0.779 107 E N -0.212 120.111 120.200 0.205 0.000 2.512 107 E HA 0.216 4.566 4.350 -0.000 0.000 0.195 107 E C 1.165 177.737 176.600 -0.047 0.000 1.083 107 E CA 0.272 56.719 56.400 0.079 0.000 0.873 107 E CB -1.302 28.427 29.700 0.049 0.000 0.897 107 E HN 0.206 nan 8.360 nan 0.000 0.514 108 G N 1.828 110.599 108.800 -0.050 0.000 2.266 108 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.269 108 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.269 108 G C 0.062 174.755 174.900 -0.344 0.000 0.863 108 G CA 0.732 45.511 45.100 -0.535 0.000 1.268 108 G HN 0.321 nan 8.290 nan 0.000 0.426 109 S N 0.560 116.185 115.700 -0.124 0.000 2.648 109 S HA 0.687 5.157 4.470 -0.000 0.000 0.305 109 S C 0.274 174.885 174.600 0.018 0.000 1.094 109 S CA -0.525 57.621 58.200 -0.089 0.000 0.983 109 S CB 1.456 64.652 63.200 -0.007 0.000 1.101 109 S HN 0.870 nan 8.310 nan 0.000 0.514 110 H N -1.295 117.737 119.070 -0.064 0.000 2.592 110 H HA -0.111 4.445 4.556 -0.000 0.000 0.323 110 H C -0.861 174.446 175.328 -0.035 0.000 1.117 110 H CA 0.862 56.888 56.048 -0.037 0.000 1.120 110 H CB -1.382 28.372 29.762 -0.012 0.000 1.561 110 H HN 0.610 nan 8.280 nan 0.000 0.409 111 V N 1.479 121.386 119.914 -0.010 0.000 2.733 111 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 111 V C -0.467 175.602 176.094 -0.041 0.000 1.084 111 V CA -0.931 61.357 62.300 -0.020 0.000 0.905 111 V CB 2.520 34.287 31.823 -0.094 0.000 1.010 111 V HN 0.445 nan 8.190 nan 0.000 0.424 112 R N 4.640 125.140 120.500 -0.000 0.000 2.294 112 R HA 0.698 5.038 4.340 -0.000 0.000 0.319 112 R C -1.475 174.822 176.300 -0.005 0.000 0.984 112 R CA -0.276 55.821 56.100 -0.005 0.000 0.861 112 R CB 1.754 32.069 30.300 0.025 0.000 1.104 112 R HN 0.539 nan 8.270 nan 0.000 0.451 113 V N 6.658 126.554 119.914 -0.029 0.000 2.408 113 V HA 0.349 4.469 4.120 -0.000 0.000 0.267 113 V C 0.030 176.104 176.094 -0.033 0.000 1.047 113 V CA -0.391 61.894 62.300 -0.025 0.000 0.937 113 V CB 0.938 32.737 31.823 -0.040 0.000 0.999 113 V HN 0.617 nan 8.190 nan 0.000 0.472 114 I N 6.347 126.906 120.570 -0.018 0.000 2.509 114 I HA 0.686 4.856 4.170 -0.000 0.000 0.293 114 I C 0.053 176.152 176.117 -0.031 0.000 1.020 114 I CA -0.465 60.815 61.300 -0.033 0.000 1.088 114 I CB 2.074 40.079 38.000 0.008 0.000 1.267 114 I HN 0.809 nan 8.210 nan 0.000 0.430 115 R N 0.000 120.470 120.500 -0.050 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 115 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535