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 3i56_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 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.748 122.155 120.400 0.011 0.000 2.295 2 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 2 K C 0.906 177.512 176.600 0.010 0.000 1.011 2 K CA -0.312 55.984 56.287 0.014 0.000 0.953 2 K CB 1.286 33.802 32.500 0.027 0.000 0.956 2 K HN 0.761 nan 8.250 nan 0.000 0.477 3 T N 0.461 115.020 114.554 0.008 0.000 3.014 3 T HA -0.030 4.320 4.350 -0.000 0.000 0.250 3 T C 0.382 175.087 174.700 0.008 0.000 1.060 3 T CA 0.023 62.126 62.100 0.006 0.000 1.040 3 T CB 0.007 68.877 68.868 0.003 0.000 0.971 3 T HN 0.415 nan 8.240 nan 0.000 0.497 4 N N 2.205 120.912 118.700 0.011 0.000 2.442 4 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 4 N C -2.082 173.434 175.510 0.010 0.000 1.138 4 N CA -1.774 51.283 53.050 0.012 0.000 0.956 4 N CB 1.779 40.276 38.487 0.017 0.000 1.067 4 N HN 0.085 nan 8.380 nan 0.000 0.474 5 P HA 0.043 nan 4.420 nan 0.000 0.222 5 P C 0.876 178.177 177.300 0.002 0.000 1.153 5 P CA 0.984 64.086 63.100 0.004 0.000 0.798 5 P CB 0.417 32.118 31.700 0.003 0.000 0.796 6 R N -1.013 119.489 120.500 0.003 0.000 2.090 6 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 6 R C 2.108 178.408 176.300 -0.001 0.000 1.110 6 R CA 0.825 56.925 56.100 0.000 0.000 0.973 6 R CB -1.152 29.149 30.300 0.003 0.000 0.869 6 R HN 0.178 nan 8.270 nan 0.000 0.440 7 L N 1.160 122.387 121.223 0.006 0.000 2.044 7 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 7 L C 2.292 179.166 176.870 0.006 0.000 1.075 7 L CA 1.959 56.804 54.840 0.008 0.000 0.747 7 L CB -0.446 41.629 42.059 0.027 0.000 0.903 7 L HN 0.141 nan 8.230 nan 0.000 0.435 8 S N -2.406 113.300 115.700 0.010 0.000 2.419 8 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 8 S C 2.102 176.702 174.600 0.001 0.000 1.016 8 S CA 1.337 59.542 58.200 0.008 0.000 0.974 8 S CB -0.735 62.470 63.200 0.009 0.000 0.786 8 S HN 0.485 nan 8.310 nan 0.000 0.492 9 S N 0.984 116.681 115.700 -0.005 0.000 2.388 9 S HA 0.135 4.605 4.470 -0.000 0.000 0.223 9 S C 1.681 176.268 174.600 -0.021 0.000 1.034 9 S CA 0.663 58.856 58.200 -0.011 0.000 0.963 9 S CB -0.513 62.679 63.200 -0.012 0.000 0.827 9 S HN 0.512 nan 8.310 nan 0.000 0.481 10 L N 1.828 123.037 121.223 -0.024 0.000 2.083 10 L HA 0.095 4.435 4.340 -0.000 0.000 0.209 10 L C 1.826 178.673 176.870 -0.038 0.000 1.083 10 L CA 1.729 56.545 54.840 -0.041 0.000 0.752 10 L CB -0.594 41.441 42.059 -0.040 0.000 0.899 10 L HN 0.376 nan 8.230 nan 0.000 0.433 11 I N -0.216 120.343 120.570 -0.018 0.000 2.315 11 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 11 I C 2.592 178.707 176.117 -0.003 0.000 1.117 11 I CA 1.030 62.327 61.300 -0.005 0.000 1.404 11 I CB -0.637 37.367 38.000 0.007 0.000 1.071 11 I HN 0.379 nan 8.210 nan 0.000 0.419 12 A N 0.461 123.277 122.820 -0.007 0.000 1.930 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 12 A C 1.928 179.504 177.584 -0.014 0.000 1.175 12 A CA 1.835 53.869 52.037 -0.005 0.000 0.627 12 A CB -0.446 18.550 19.000 -0.006 0.000 0.815 12 A HN 0.332 nan 8.150 nan 0.000 0.443 13 D N -0.006 120.374 120.400 -0.033 0.000 2.149 13 D HA -0.055 4.584 4.640 -0.000 0.000 0.201 13 D C 1.905 178.163 176.300 -0.069 0.000 0.972 13 D CA 0.831 54.797 54.000 -0.057 0.000 0.835 13 D CB -0.306 40.444 40.800 -0.083 0.000 0.966 13 D HN 0.428 nan 8.370 nan 0.000 0.476 14 L N 0.591 121.780 121.223 -0.058 0.000 2.131 14 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 14 L C 2.324 179.235 176.870 0.067 0.000 1.092 14 L CA 1.113 55.944 54.840 -0.016 0.000 0.759 14 L CB -0.093 41.987 42.059 0.034 0.000 0.903 14 L HN -0.046 nan 8.230 nan 0.000 0.435 15 K N -0.995 119.429 120.400 0.040 0.000 2.007 15 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 15 K C 2.312 178.939 176.600 0.045 0.000 1.047 15 K CA 1.348 57.664 56.287 0.049 0.000 0.937 15 K CB -0.259 32.259 32.500 0.030 0.000 0.718 15 K HN 0.014 nan 8.250 nan 0.000 0.438 16 S N 0.240 115.953 115.700 0.022 0.000 2.469 16 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 16 S C 1.722 176.338 174.600 0.028 0.000 0.998 16 S CA 1.056 59.267 58.200 0.017 0.000 0.957 16 S CB -0.102 63.098 63.200 -0.001 0.000 0.764 16 S HN 0.380 nan 8.310 nan 0.000 0.514 17 A N 0.567 123.410 122.820 0.039 0.000 1.911 17 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 17 A C 2.316 179.996 177.584 0.160 0.000 1.189 17 A CA 1.033 53.115 52.037 0.076 0.000 0.639 17 A CB -1.033 17.972 19.000 0.008 0.000 0.839 17 A HN 0.607 nan 8.150 nan 0.000 0.449 18 A N -0.107 122.818 122.820 0.175 0.000 2.014 18 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 18 A C 2.191 179.826 177.584 0.084 0.000 1.163 18 A CA 1.343 53.471 52.037 0.152 0.000 0.652 18 A CB -0.310 18.774 19.000 0.140 0.000 0.808 18 A HN 0.515 nan 8.150 nan 0.000 0.449 19 R N -0.931 119.608 120.500 0.066 0.000 2.112 19 R HA 0.077 4.417 4.340 -0.000 0.000 0.216 19 R C 2.328 178.651 176.300 0.039 0.000 1.080 19 R CA 1.244 57.369 56.100 0.043 0.000 0.996 19 R CB -0.142 30.178 30.300 0.033 0.000 0.902 19 R HN 0.451 nan 8.270 nan 0.000 0.449 20 S N 0.230 115.957 115.700 0.044 0.000 2.315 20 S HA 0.060 4.530 4.470 -0.000 0.000 0.211 20 S C 0.895 175.523 174.600 0.045 0.000 1.029 20 S CA 0.408 58.631 58.200 0.038 0.000 0.956 20 S CB 0.130 63.350 63.200 0.033 0.000 0.918 20 S HN 0.141 nan 8.310 nan 0.000 0.470 21 S N 0.571 116.310 115.700 0.065 0.000 2.624 21 S HA 0.395 4.865 4.470 -0.000 0.000 0.263 21 S C 1.358 175.998 174.600 0.067 0.000 1.287 21 S CA -0.195 58.049 58.200 0.073 0.000 0.990 21 S CB 0.755 64.019 63.200 0.107 0.000 0.950 21 S HN 0.522 nan 8.310 nan 0.000 0.561 22 G N 0.201 109.033 108.800 0.052 0.000 2.882 22 G HA2 0.267 4.227 3.960 -0.000 0.000 0.206 22 G HA3 0.267 4.227 3.960 -0.000 0.000 0.206 22 G C 0.597 175.503 174.900 0.009 0.000 1.155 22 G CA -0.012 45.104 45.100 0.026 0.000 0.800 22 G HN 0.784 nan 8.290 nan 0.000 0.524 23 G N -1.185 107.637 108.800 0.036 0.000 2.441 23 G HA2 0.458 4.418 3.960 -0.000 0.000 0.243 23 G HA3 0.458 4.418 3.960 -0.000 0.000 0.243 23 G C 0.722 175.589 174.900 -0.055 0.000 1.281 23 G CA 0.328 45.406 45.100 -0.036 0.000 0.854 23 G HN 0.403 nan 8.290 nan 0.000 0.560 24 A N 1.107 123.840 122.820 -0.144 0.000 2.226 24 A HA 0.283 4.603 4.320 -0.000 0.000 0.207 24 A C 2.189 179.684 177.584 -0.148 0.000 1.293 24 A CA 1.061 53.035 52.037 -0.106 0.000 0.968 24 A CB -0.007 18.935 19.000 -0.097 0.000 1.044 24 A HN 1.169 nan 8.150 nan 0.000 0.493 25 V N -3.519 116.208 119.914 -0.312 0.000 2.453 25 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 25 V C 2.115 178.091 176.094 -0.196 0.000 1.048 25 V CA 1.429 63.510 62.300 -0.364 0.000 1.049 25 V CB -1.621 29.805 31.823 -0.662 0.000 0.672 25 V HN 0.676 nan 8.190 nan 0.000 0.457 26 W N 1.614 122.906 121.300 -0.013 0.000 2.402 26 W HA 0.181 4.841 4.660 -0.000 0.000 0.286 26 W C 2.584 179.093 176.519 -0.016 0.000 1.221 26 W CA 0.466 57.803 57.345 -0.014 0.000 1.257 26 W CB -0.563 28.893 29.460 -0.008 0.000 1.120 26 W HN 0.340 nan 8.180 nan 0.000 0.551 27 G N -0.295 108.608 108.800 0.171 0.000 2.464 27 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 27 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 27 G C 0.855 175.788 174.900 0.055 0.000 1.138 27 G CA 1.178 46.335 45.100 0.096 0.000 0.793 27 G HN 0.245 nan 8.290 nan 0.000 0.539 28 D N -0.541 119.877 120.400 0.030 0.000 2.234 28 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 28 D C 2.437 178.746 176.300 0.015 0.000 0.962 28 D CA 0.413 54.415 54.000 0.002 0.000 0.855 28 D CB 0.237 41.015 40.800 -0.037 0.000 0.951 28 D HN 0.138 nan 8.370 nan 0.000 0.500 29 V N 0.191 120.137 119.914 0.052 0.000 2.535 29 V HA 0.027 4.147 4.120 -0.000 0.000 0.246 29 V C 2.371 178.483 176.094 0.030 0.000 1.045 29 V CA 1.286 63.618 62.300 0.052 0.000 1.058 29 V CB -0.229 31.677 31.823 0.138 0.000 0.689 29 V HN 0.274 nan 8.190 nan 0.000 0.461 30 A N -0.198 122.657 122.820 0.058 0.000 1.930 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 30 A C 2.132 179.731 177.584 0.025 0.000 1.175 30 A CA 1.769 53.828 52.037 0.037 0.000 0.627 30 A CB -0.381 18.651 19.000 0.054 0.000 0.815 30 A HN 0.593 nan 8.150 nan 0.000 0.443 31 E N -1.131 119.085 120.200 0.027 0.000 2.150 31 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 31 E C 2.217 178.834 176.600 0.028 0.000 0.985 31 E CA 1.007 57.422 56.400 0.025 0.000 0.814 31 E CB -0.027 29.685 29.700 0.019 0.000 0.752 31 E HN 0.437 nan 8.360 nan 0.000 0.466 32 R N 0.832 121.340 120.500 0.014 0.000 2.161 32 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 32 R C 1.783 178.091 176.300 0.012 0.000 1.055 32 R CA 0.833 56.944 56.100 0.017 0.000 0.996 32 R CB -0.219 30.073 30.300 -0.013 0.000 0.901 32 R HN 0.150 nan 8.270 nan 0.000 0.456 33 L N 0.045 121.235 121.223 -0.056 0.000 2.313 33 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 33 L C 1.706 178.662 176.870 0.144 0.000 1.119 33 L CA 0.954 55.733 54.840 -0.101 0.000 0.809 33 L CB -0.230 41.743 42.059 -0.143 0.000 0.933 33 L HN 0.272 nan 8.230 nan 0.000 0.449 34 E N 0.121 120.380 120.200 0.099 0.000 2.285 34 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 34 E C 0.483 177.144 176.600 0.101 0.000 0.997 34 E CA 0.288 56.741 56.400 0.088 0.000 0.845 34 E CB 0.330 30.061 29.700 0.050 0.000 0.782 34 E HN 0.393 nan 8.360 nan 0.000 0.491 35 K N 1.417 121.898 120.400 0.134 0.000 2.219 35 K HA 0.150 4.470 4.320 -0.000 0.000 0.258 35 K C -2.477 174.158 176.600 0.058 0.000 1.008 35 K CA -1.816 54.529 56.287 0.097 0.000 0.928 35 K CB 0.222 32.783 32.500 0.102 0.000 0.983 35 K HN -0.194 nan 8.250 nan 0.000 0.484 36 P HA -0.080 nan 4.420 nan 0.000 0.267 36 P C 0.038 177.097 177.300 -0.403 0.000 1.195 36 P CA 0.458 63.468 63.100 -0.149 0.000 0.773 36 P CB 0.458 32.105 31.700 -0.088 0.000 0.837 37 R N 2.217 122.440 120.500 -0.461 0.000 2.127 37 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 37 R C 2.210 178.299 176.300 -0.352 0.000 1.134 37 R CA 1.604 57.328 56.100 -0.628 0.000 0.975 37 R CB -0.378 29.745 30.300 -0.295 0.000 0.865 37 R HN 0.559 nan 8.270 nan 0.000 0.447 38 R N 0.372 120.759 120.500 -0.189 0.000 2.189 38 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 38 R C 1.584 177.856 176.300 -0.047 0.000 1.092 38 R CA 1.710 57.757 56.100 -0.088 0.000 0.989 38 R CB -0.570 29.696 30.300 -0.057 0.000 0.876 38 R HN 0.139 nan 8.270 nan 0.000 0.457 39 T N -2.558 111.964 114.554 -0.053 0.000 3.107 39 T HA 0.093 4.443 4.350 -0.000 0.000 0.249 39 T C 0.353 175.137 174.700 0.140 0.000 1.096 39 T CA -0.307 61.812 62.100 0.031 0.000 1.012 39 T CB -0.385 68.506 68.868 0.038 0.000 0.977 39 T HN 0.346 nan 8.240 nan 0.000 0.527 40 H N 0.725 119.790 119.070 -0.010 0.000 2.544 40 H HA 0.594 5.150 4.556 -0.000 0.000 0.365 40 H C 0.351 175.669 175.328 -0.016 0.000 1.268 40 H CA -0.914 55.127 56.048 -0.013 0.000 1.400 40 H CB 0.866 30.618 29.762 -0.016 0.000 1.538 40 H HN 0.370 nan 8.280 nan 0.000 0.597 41 A N 1.378 124.253 122.820 0.092 0.000 2.366 41 A HA 0.188 4.508 4.320 -0.000 0.000 0.272 41 A C -0.286 177.309 177.584 0.019 0.000 1.135 41 A CA -0.430 51.626 52.037 0.031 0.000 0.804 41 A CB 0.126 19.122 19.000 -0.007 0.000 1.064 41 A HN 0.789 nan 8.150 nan 0.000 0.499 42 E N 2.069 122.279 120.200 0.017 0.000 2.593 42 E HA 0.395 4.745 4.350 -0.000 0.000 0.232 42 E C -1.304 175.303 176.600 0.012 0.000 1.026 42 E CA -0.318 56.088 56.400 0.010 0.000 0.772 42 E CB 1.579 31.289 29.700 0.016 0.000 1.310 42 E HN 0.431 nan 8.360 nan 0.000 0.413 43 V N 2.526 122.443 119.914 0.005 0.000 2.483 43 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 43 V C 0.322 176.433 176.094 0.028 0.000 1.035 43 V CA -1.002 61.310 62.300 0.021 0.000 0.896 43 V CB 1.457 33.294 31.823 0.022 0.000 0.986 43 V HN 0.538 nan 8.190 nan 0.000 0.447 44 N N 2.372 121.095 118.700 0.039 0.000 2.482 44 N HA 0.466 5.206 4.740 -0.000 0.000 0.279 44 N C 1.025 176.565 175.510 0.050 0.000 1.182 44 N CA -0.650 52.425 53.050 0.042 0.000 0.969 44 N CB 2.197 40.705 38.487 0.034 0.000 1.201 44 N HN 0.495 nan 8.380 nan 0.000 0.523 45 L N 0.518 121.771 121.223 0.051 0.000 2.131 45 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 45 L C 2.292 179.182 176.870 0.034 0.000 1.092 45 L CA 1.244 56.115 54.840 0.051 0.000 0.759 45 L CB -0.667 41.421 42.059 0.049 0.000 0.903 45 L HN 0.682 nan 8.230 nan 0.000 0.435 46 G N -0.339 108.474 108.800 0.022 0.000 2.479 46 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 46 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 46 G C 1.809 176.703 174.900 -0.010 0.000 1.115 46 G CA 0.509 45.610 45.100 0.001 0.000 0.757 46 G HN 0.291 nan 8.290 nan 0.000 0.560 47 R N -0.273 120.245 120.500 0.029 0.000 2.100 47 R HA 0.190 4.530 4.340 -0.000 0.000 0.220 47 R C 2.448 178.805 176.300 0.095 0.000 1.091 47 R CA 0.442 56.585 56.100 0.071 0.000 0.986 47 R CB -0.173 30.204 30.300 0.129 0.000 0.888 47 R HN 0.407 nan 8.270 nan 0.000 0.444 48 I N 0.677 121.296 120.570 0.081 0.000 2.394 48 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 48 I C 2.152 178.301 176.117 0.053 0.000 1.136 48 I CA 0.995 62.349 61.300 0.089 0.000 1.425 48 I CB -0.180 37.873 38.000 0.088 0.000 1.079 48 I HN 0.192 nan 8.210 nan 0.000 0.425 49 E N 1.458 121.666 120.200 0.015 0.000 2.150 49 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 49 E C 2.232 178.794 176.600 -0.063 0.000 0.985 49 E CA 1.254 57.646 56.400 -0.014 0.000 0.814 49 E CB -0.066 29.622 29.700 -0.019 0.000 0.752 49 E HN 0.254 nan 8.360 nan 0.000 0.466 50 R N -1.370 119.045 120.500 -0.142 0.000 2.075 50 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 50 R C 1.148 177.245 176.300 -0.338 0.000 1.114 50 R CA 1.289 57.186 56.100 -0.338 0.000 0.972 50 R CB -0.053 29.871 30.300 -0.627 0.000 0.869 50 R HN 0.307 nan 8.270 nan 0.000 0.437 51 Y N -0.881 119.427 120.300 0.013 0.000 2.467 51 Y HA 0.430 4.980 4.550 -0.000 0.000 0.250 51 Y C 0.339 176.247 175.900 0.014 0.000 1.155 51 Y CA -0.584 57.523 58.100 0.012 0.000 1.249 51 Y CB 0.968 39.434 38.460 0.009 0.000 1.146 51 Y HN 0.064 nan 8.280 nan 0.000 0.524 52 A N 1.099 124.000 122.820 0.136 0.000 2.311 52 A HA 0.727 5.047 4.320 -0.000 0.000 0.334 52 A C -0.502 177.122 177.584 0.067 0.000 1.139 52 A CA -0.607 51.489 52.037 0.098 0.000 0.830 52 A CB 0.945 19.997 19.000 0.086 0.000 1.234 52 A HN 0.345 nan 8.150 nan 0.000 0.483 53 Q N 0.361 120.197 119.800 0.059 0.000 2.423 53 Q HA 0.596 4.936 4.340 -0.000 0.000 0.278 53 Q C -1.071 174.954 176.000 0.042 0.000 1.097 53 Q CA -0.806 55.024 55.803 0.045 0.000 0.809 53 Q CB 1.416 30.181 28.738 0.045 0.000 1.391 53 Q HN 0.657 nan 8.270 nan 0.000 0.428 54 E N 1.075 121.293 120.200 0.031 0.000 2.418 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 54 E C -0.604 176.010 176.600 0.024 0.000 1.070 54 E CA 0.237 56.652 56.400 0.025 0.000 0.931 54 E CB 0.255 29.965 29.700 0.016 0.000 0.954 54 E HN 0.653 nan 8.360 nan 0.000 0.439 55 D N 1.630 122.041 120.400 0.017 0.000 2.772 55 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 55 D C -0.531 175.782 176.300 0.021 0.000 1.143 55 D CA 1.284 55.286 54.000 0.003 0.000 0.700 55 D CB -0.705 40.082 40.800 -0.022 0.000 1.076 55 D HN 0.520 nan 8.370 nan 0.000 0.430 56 E N 0.027 120.257 120.200 0.049 0.000 2.294 56 E HA 0.226 4.576 4.350 -0.000 0.000 0.272 56 E C -0.908 175.737 176.600 0.075 0.000 0.896 56 E CA -0.426 56.021 56.400 0.078 0.000 0.802 56 E CB 1.128 30.874 29.700 0.077 0.000 1.267 56 E HN -0.134 nan 8.360 nan 0.000 0.406 57 T N 2.368 116.976 114.554 0.089 0.000 2.901 57 T HA 0.176 4.526 4.350 -0.000 0.000 0.301 57 T C -0.037 174.720 174.700 0.094 0.000 1.012 57 T CA -0.306 61.855 62.100 0.102 0.000 1.135 57 T CB 0.834 69.785 68.868 0.138 0.000 0.936 57 T HN 0.206 nan 8.240 nan 0.000 0.539 58 V N 4.275 124.252 119.914 0.105 0.000 2.350 58 V HA 0.304 4.424 4.120 -0.000 0.000 0.276 58 V C 0.144 176.306 176.094 0.113 0.000 1.028 58 V CA -0.734 61.624 62.300 0.097 0.000 0.860 58 V CB 1.263 33.147 31.823 0.101 0.000 0.990 58 V HN 0.654 nan 8.190 nan 0.000 0.453 59 V N 6.079 126.044 119.914 0.086 0.000 2.370 59 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 59 V C -0.070 176.054 176.094 0.050 0.000 1.023 59 V CA -0.403 61.957 62.300 0.100 0.000 0.857 59 V CB 1.934 33.831 31.823 0.124 0.000 0.985 59 V HN 0.633 nan 8.190 nan 0.000 0.443 60 V N 8.621 128.552 119.914 0.029 0.000 2.334 60 V HA 0.341 4.461 4.120 -0.000 0.000 0.281 60 V C -1.792 174.274 176.094 -0.047 0.000 1.016 60 V CA -1.479 60.808 62.300 -0.021 0.000 0.832 60 V CB 2.071 33.859 31.823 -0.059 0.000 0.999 60 V HN 0.770 nan 8.190 nan 0.000 0.439 61 P HA 0.273 nan 4.420 nan 0.000 0.225 61 P C 0.411 177.617 177.300 -0.156 0.000 1.768 61 P CA 0.633 63.681 63.100 -0.086 0.000 0.943 61 P CB 0.507 32.166 31.700 -0.067 0.000 1.936 62 G N 0.147 108.863 108.800 -0.140 0.000 2.623 62 G HA2 0.146 4.106 3.960 -0.000 0.000 0.085 62 G HA3 0.146 4.106 3.960 -0.000 0.000 0.085 62 G C -1.610 173.206 174.900 -0.139 0.000 1.116 62 G CA -0.429 44.597 45.100 -0.122 0.000 1.200 62 G HN 0.243 nan 8.290 nan 0.000 0.556 63 K N 0.028 120.362 120.400 -0.110 0.000 2.316 63 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 63 K C -1.209 175.299 176.600 -0.154 0.000 0.934 63 K CA -0.570 55.620 56.287 -0.163 0.000 0.802 63 K CB 2.379 34.830 32.500 -0.082 0.000 1.171 63 K HN 0.274 nan 8.250 nan 0.000 0.426 64 V N 5.362 125.135 119.914 -0.235 0.000 2.394 64 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 64 V C -0.257 175.842 176.094 0.007 0.000 1.031 64 V CA -0.815 61.424 62.300 -0.102 0.000 0.881 64 V CB 1.107 32.876 31.823 -0.090 0.000 0.982 64 V HN 0.642 nan 8.190 nan 0.000 0.451 65 L N 3.230 124.472 121.223 0.033 0.000 2.331 65 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 65 L C 1.441 178.348 176.870 0.061 0.000 1.022 65 L CA -0.558 54.310 54.840 0.048 0.000 0.812 65 L CB 1.446 43.523 42.059 0.030 0.000 1.257 65 L HN 0.731 nan 8.230 nan 0.000 0.435 66 G N 0.611 109.447 108.800 0.060 0.000 3.155 66 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.213 66 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.213 66 G C 0.431 175.354 174.900 0.039 0.000 1.196 66 G CA -0.034 45.098 45.100 0.054 0.000 0.846 66 G HN 0.456 nan 8.290 nan 0.000 0.516 67 S N 0.110 115.831 115.700 0.034 0.000 2.513 67 S HA 0.630 5.100 4.470 -0.000 0.000 0.276 67 S C 0.680 175.295 174.600 0.024 0.000 1.254 67 S CA 0.524 58.739 58.200 0.026 0.000 1.053 67 S CB 1.049 64.262 63.200 0.022 0.000 0.958 67 S HN 1.242 nan 8.310 nan 0.000 0.491 68 G N 1.651 110.462 108.800 0.018 0.000 2.592 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.684 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.684 68 G C -1.189 173.719 174.900 0.014 0.000 1.291 68 G CA -0.706 44.402 45.100 0.014 0.000 0.891 68 G HN 0.848 nan 8.290 nan 0.000 0.544 69 V N 0.060 119.979 119.914 0.008 0.000 2.547 69 V HA 0.776 4.896 4.120 -0.000 0.000 0.299 69 V C 0.164 176.262 176.094 0.007 0.000 1.040 69 V CA -0.690 61.614 62.300 0.007 0.000 0.913 69 V CB 1.539 33.363 31.823 0.001 0.000 0.992 69 V HN 1.151 nan 8.190 nan 0.000 0.449 70 L N 3.423 124.652 121.223 0.011 0.000 2.349 70 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 70 L C 0.556 177.430 176.870 0.007 0.000 0.996 70 L CA 0.588 55.435 54.840 0.013 0.000 0.825 70 L CB 1.822 43.896 42.059 0.025 0.000 1.243 70 L HN 0.709 nan 8.230 nan 0.000 0.412 71 Q N 2.535 122.337 119.800 0.004 0.000 2.431 71 Q HA 0.205 4.545 4.340 -0.000 0.000 0.244 71 Q C -0.202 175.800 176.000 0.004 0.000 0.880 71 Q CA 0.006 55.810 55.803 0.001 0.000 0.954 71 Q CB 0.758 29.494 28.738 -0.003 0.000 1.105 71 Q HN 0.571 nan 8.270 nan 0.000 0.558 72 K N 2.097 122.501 120.400 0.007 0.000 2.382 72 K HA 0.005 4.325 4.320 -0.000 0.000 0.275 72 K C -0.403 176.205 176.600 0.013 0.000 1.009 72 K CA 0.035 56.328 56.287 0.010 0.000 0.970 72 K CB 0.423 32.932 32.500 0.015 0.000 0.934 72 K HN -0.101 nan 8.250 nan 0.000 0.479 73 D N 3.366 123.773 120.400 0.011 0.000 2.608 73 D HA 0.069 4.709 4.640 -0.000 0.000 0.224 73 D C -0.670 175.640 176.300 0.017 0.000 1.123 73 D CA -0.393 53.613 54.000 0.010 0.000 1.030 73 D CB -0.083 40.720 40.800 0.005 0.000 1.093 73 D HN 0.237 nan 8.370 nan 0.000 0.497 74 V N -0.144 119.784 119.914 0.025 0.000 2.732 74 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 74 V C 0.437 176.556 176.094 0.041 0.000 1.053 74 V CA -0.808 61.515 62.300 0.038 0.000 0.957 74 V CB 1.818 33.672 31.823 0.051 0.000 1.018 74 V HN 0.138 nan 8.190 nan 0.000 0.452 75 T N 3.124 117.710 114.554 0.053 0.000 2.781 75 T HA 0.525 4.875 4.350 -0.000 0.000 0.305 75 T C -0.189 174.572 174.700 0.101 0.000 1.001 75 T CA -0.173 61.963 62.100 0.059 0.000 0.950 75 T CB 0.821 69.722 68.868 0.055 0.000 0.955 75 T HN 0.638 nan 8.240 nan 0.000 0.471 76 V N 3.031 123.021 119.914 0.126 0.000 2.439 76 V HA 0.734 4.854 4.120 -0.000 0.000 0.282 76 V C 0.295 176.590 176.094 0.335 0.000 1.039 76 V CA -0.852 61.583 62.300 0.224 0.000 0.913 76 V CB 1.200 33.200 31.823 0.294 0.000 0.983 76 V HN 0.985 nan 8.190 nan 0.000 0.460 77 A N 4.092 127.089 122.820 0.295 0.000 2.319 77 A HA 0.954 5.274 4.320 -0.000 0.000 0.310 77 A C -0.166 177.508 177.584 0.149 0.000 1.152 77 A CA -0.023 52.185 52.037 0.284 0.000 0.783 77 A CB 1.305 20.442 19.000 0.228 0.000 1.184 77 A HN 1.359 nan 8.150 nan 0.000 0.474 78 A N 1.563 124.398 122.820 0.024 0.000 2.552 78 A HA 0.690 5.010 4.320 -0.000 0.000 0.288 78 A C 0.551 178.016 177.584 -0.197 0.000 1.193 78 A CA -0.071 51.816 52.037 -0.250 0.000 0.713 78 A CB 0.158 18.741 19.000 -0.694 0.000 1.305 78 A HN 1.081 nan 8.150 nan 0.000 0.424 79 V N 0.153 119.946 119.914 -0.201 0.000 2.548 79 V HA 0.080 4.199 4.120 -0.000 0.000 0.249 79 V C 0.469 176.497 176.094 -0.109 0.000 1.055 79 V CA 2.055 64.284 62.300 -0.118 0.000 1.065 79 V CB -0.459 31.301 31.823 -0.104 0.000 0.681 79 V HN 0.774 nan 8.190 nan 0.000 0.462 80 D N -2.493 117.770 120.400 -0.229 0.000 2.654 80 D HA 0.402 5.042 4.640 -0.000 0.000 0.231 80 D C -1.875 174.210 176.300 -0.359 0.000 1.239 80 D CA -0.388 53.525 54.000 -0.145 0.000 0.790 80 D CB 2.436 43.207 40.800 -0.047 0.000 1.480 80 D HN 0.015 nan 8.370 nan 0.000 0.442 81 F N 0.757 120.716 119.950 0.014 0.000 2.551 81 F HA 0.301 4.828 4.527 -0.000 0.000 0.316 81 F C 0.896 176.704 175.800 0.014 0.000 1.089 81 F CA -0.703 57.306 58.000 0.015 0.000 0.915 81 F CB 1.978 40.986 39.000 0.013 0.000 1.186 81 F HN 0.083 nan 8.300 nan 0.000 0.456 82 S N 0.715 116.526 115.700 0.186 0.000 2.580 82 S HA 0.320 4.790 4.470 -0.000 0.000 0.274 82 S C 1.286 175.958 174.600 0.120 0.000 1.329 82 S CA -0.204 58.065 58.200 0.115 0.000 1.036 82 S CB 1.328 64.575 63.200 0.078 0.000 0.919 82 S HN 0.953 nan 8.310 nan 0.000 0.515 83 G N 1.629 110.476 108.800 0.079 0.000 2.517 83 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.222 83 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.222 83 G C 1.094 176.022 174.900 0.046 0.000 1.109 83 G CA 1.392 46.526 45.100 0.056 0.000 0.746 83 G HN 0.778 nan 8.290 nan 0.000 0.576 84 T N 0.930 115.515 114.554 0.051 0.000 2.976 84 T HA 0.279 4.629 4.350 -0.000 0.000 0.257 84 T C 2.822 177.553 174.700 0.052 0.000 1.051 84 T CA 0.980 63.105 62.100 0.041 0.000 1.141 84 T CB -0.173 68.717 68.868 0.037 0.000 0.881 84 T HN 0.357 nan 8.240 nan 0.000 0.461 85 A N 1.817 124.689 122.820 0.088 0.000 1.877 85 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 85 A C 2.187 179.826 177.584 0.091 0.000 1.186 85 A CA 1.928 54.039 52.037 0.124 0.000 0.620 85 A CB -0.690 18.438 19.000 0.212 0.000 0.822 85 A HN 0.553 nan 8.150 nan 0.000 0.443 86 E N -0.963 119.275 120.200 0.064 0.000 2.118 86 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 86 E C 1.923 178.472 176.600 -0.086 0.000 0.992 86 E CA 1.683 58.019 56.400 -0.107 0.000 0.804 86 E CB -0.112 29.528 29.700 -0.099 0.000 0.741 86 E HN 0.575 nan 8.360 nan 0.000 0.458 87 T N 0.317 114.854 114.554 -0.028 0.000 2.812 87 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 87 T C 1.601 176.290 174.700 -0.018 0.000 1.042 87 T CA 1.002 63.088 62.100 -0.024 0.000 1.140 87 T CB -0.033 68.831 68.868 -0.006 0.000 0.870 87 T HN 0.114 nan 8.240 nan 0.000 0.445 88 K N 0.392 120.791 120.400 -0.002 0.000 2.288 88 K HA 0.126 4.446 4.320 -0.000 0.000 0.201 88 K C 1.971 178.570 176.600 -0.001 0.000 1.048 88 K CA 0.776 57.066 56.287 0.005 0.000 0.956 88 K CB -0.098 32.415 32.500 0.022 0.000 0.746 88 K HN 0.368 nan 8.250 nan 0.000 0.461 89 I N 0.720 121.281 120.570 -0.015 0.000 2.429 89 I HA -0.165 4.005 4.170 -0.000 0.000 0.247 89 I C 1.321 177.408 176.117 -0.050 0.000 1.099 89 I CA 0.769 62.054 61.300 -0.026 0.000 1.422 89 I CB -0.075 37.900 38.000 -0.042 0.000 1.112 89 I HN -0.019 nan 8.210 nan 0.000 0.430 90 D N 0.846 121.199 120.400 -0.078 0.000 2.354 90 D HA -0.179 4.461 4.640 -0.000 0.000 0.216 90 D C 2.085 178.360 176.300 -0.043 0.000 0.970 90 D CA 0.969 54.926 54.000 -0.072 0.000 0.905 90 D CB -0.064 40.684 40.800 -0.086 0.000 0.903 90 D HN 0.456 nan 8.370 nan 0.000 0.508 91 Q N -0.481 119.300 119.800 -0.030 0.000 2.062 91 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 91 Q C 2.064 178.055 176.000 -0.015 0.000 0.967 91 Q CA 1.058 56.849 55.803 -0.019 0.000 0.832 91 Q CB 0.416 29.146 28.738 -0.013 0.000 0.899 91 Q HN 0.311 nan 8.270 nan 0.000 0.442 92 V N -4.686 115.220 119.914 -0.012 0.000 3.578 92 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 92 V C 0.608 176.698 176.094 -0.007 0.000 1.376 92 V CA 0.462 62.758 62.300 -0.007 0.000 1.083 92 V CB 0.545 32.367 31.823 -0.001 0.000 0.911 92 V HN 0.277 nan 8.190 nan 0.000 0.433 93 G N -0.146 108.646 108.800 -0.014 0.000 2.899 93 G HA2 0.559 4.519 3.960 -0.000 0.000 0.137 93 G HA3 0.559 4.519 3.960 -0.000 0.000 0.137 93 G C -1.515 173.366 174.900 -0.031 0.000 1.198 93 G CA -0.114 44.978 45.100 -0.013 0.000 1.126 93 G HN 0.217 nan 8.290 nan 0.000 0.589 94 E N -0.417 119.762 120.200 -0.036 0.000 2.287 94 E HA 0.554 4.904 4.350 -0.000 0.000 0.274 94 E C -0.988 175.546 176.600 -0.110 0.000 0.896 94 E CA -0.807 55.552 56.400 -0.068 0.000 0.788 94 E CB 1.914 31.590 29.700 -0.041 0.000 1.244 94 E HN 0.716 nan 8.360 nan 0.000 0.408 95 A N 3.940 126.610 122.820 -0.249 0.000 2.294 95 A HA 0.530 4.850 4.320 -0.000 0.000 0.316 95 A C -0.590 176.727 177.584 -0.445 0.000 1.359 95 A CA -0.388 51.311 52.037 -0.564 0.000 0.956 95 A CB 0.350 18.742 19.000 -1.013 0.000 1.155 95 A HN 0.298 nan 8.150 nan 0.000 0.544 96 V N 2.457 122.279 119.914 -0.154 0.000 2.667 96 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 96 V C 0.798 177.013 176.094 0.201 0.000 1.048 96 V CA -0.408 61.894 62.300 0.003 0.000 0.928 96 V CB 1.939 33.785 31.823 0.038 0.000 1.004 96 V HN 1.015 nan 8.190 nan 0.000 0.444 97 S N 2.913 118.702 115.700 0.148 0.000 2.580 97 S HA 0.256 4.726 4.470 -0.000 0.000 0.274 97 S C 0.739 175.387 174.600 0.079 0.000 1.329 97 S CA -0.322 57.980 58.200 0.170 0.000 1.036 97 S CB 0.903 64.156 63.200 0.088 0.000 0.919 97 S HN 0.600 nan 8.310 nan 0.000 0.515 98 L N 1.762 123.010 121.223 0.041 0.000 2.275 98 L HA 0.077 4.417 4.340 -0.000 0.000 0.215 98 L C 2.243 179.010 176.870 -0.171 0.000 1.119 98 L CA 1.704 56.510 54.840 -0.056 0.000 0.790 98 L CB -0.821 41.208 42.059 -0.049 0.000 0.919 98 L HN 0.864 nan 8.230 nan 0.000 0.443 99 E N -1.105 119.030 120.200 -0.108 0.000 2.152 99 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 99 E C 2.139 178.659 176.600 -0.132 0.000 0.983 99 E CA 0.987 57.310 56.400 -0.128 0.000 0.818 99 E CB -0.023 29.635 29.700 -0.070 0.000 0.758 99 E HN 0.582 nan 8.360 nan 0.000 0.467 100 Q N -0.547 119.201 119.800 -0.087 0.000 2.269 100 Q HA 0.100 4.440 4.340 -0.000 0.000 0.201 100 Q C 2.066 178.015 176.000 -0.084 0.000 0.946 100 Q CA 0.850 56.614 55.803 -0.066 0.000 0.877 100 Q CB 0.128 28.851 28.738 -0.025 0.000 0.963 100 Q HN 0.251 nan 8.270 nan 0.000 0.472 101 A N 0.777 123.527 122.820 -0.116 0.000 2.015 101 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 101 A C 1.925 179.343 177.584 -0.277 0.000 1.163 101 A CA 0.863 52.836 52.037 -0.107 0.000 0.646 101 A CB -0.420 18.555 19.000 -0.041 0.000 0.806 101 A HN 0.289 nan 8.150 nan 0.000 0.448 102 I N -1.065 119.202 120.570 -0.505 0.000 2.546 102 I HA -0.174 3.996 4.170 -0.000 0.000 0.255 102 I C 2.416 178.393 176.117 -0.233 0.000 1.163 102 I CA 1.455 62.399 61.300 -0.594 0.000 1.457 102 I CB -0.085 37.569 38.000 -0.578 0.000 1.092 102 I HN 0.453 nan 8.210 nan 0.000 0.434 103 E N 0.562 120.675 120.200 -0.146 0.000 2.140 103 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 103 E C 1.860 178.450 176.600 -0.018 0.000 0.973 103 E CA 0.432 56.792 56.400 -0.066 0.000 0.829 103 E CB 0.274 29.940 29.700 -0.057 0.000 0.781 103 E HN 0.366 nan 8.360 nan 0.000 0.466 104 N N 0.974 119.670 118.700 -0.006 0.000 2.106 104 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 104 N C 0.525 176.081 175.510 0.077 0.000 1.029 104 N CA 1.023 54.093 53.050 0.034 0.000 0.848 104 N CB -0.136 38.377 38.487 0.043 0.000 1.007 104 N HN 0.014 nan 8.380 nan 0.000 0.423 105 N N 0.559 119.338 118.700 0.131 0.000 2.841 105 N HA 0.216 4.956 4.740 -0.000 0.000 0.257 105 N C -2.308 173.406 175.510 0.339 0.000 1.396 105 N CA -1.832 51.352 53.050 0.224 0.000 0.823 105 N CB 1.196 39.852 38.487 0.282 0.000 1.162 105 N HN -0.056 nan 8.380 nan 0.000 0.503 106 P HA -0.018 nan 4.420 nan 0.000 0.225 106 P C 0.409 177.922 177.300 0.355 0.000 1.156 106 P CA 0.800 64.052 63.100 0.253 0.000 0.787 106 P CB 0.647 32.409 31.700 0.104 0.000 0.802 107 E N -0.080 120.264 120.200 0.241 0.000 2.418 107 E HA 0.125 4.475 4.350 -0.000 0.000 0.197 107 E C 1.407 178.060 176.600 0.087 0.000 1.026 107 E CA 0.766 57.254 56.400 0.146 0.000 0.862 107 E CB -1.139 28.620 29.700 0.097 0.000 0.799 107 E HN 0.243 nan 8.360 nan 0.000 0.518 108 G N 1.220 110.109 108.800 0.148 0.000 2.273 108 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 108 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 108 G C 0.165 174.937 174.900 -0.212 0.000 1.047 108 G CA 0.503 45.452 45.100 -0.252 0.000 0.869 108 G HN 0.372 nan 8.290 nan 0.000 0.502 109 S N -0.532 115.147 115.700 -0.035 0.000 2.654 109 S HA 0.614 5.083 4.470 -0.000 0.000 0.283 109 S C 0.572 175.203 174.600 0.053 0.000 1.180 109 S CA -0.113 58.071 58.200 -0.027 0.000 1.021 109 S CB 0.952 64.202 63.200 0.083 0.000 1.018 109 S HN 0.853 nan 8.310 nan 0.000 0.532 110 H N -1.466 117.578 119.070 -0.043 0.000 2.496 110 H HA -0.117 4.439 4.556 -0.000 0.000 0.323 110 H C -0.743 174.568 175.328 -0.028 0.000 1.054 110 H CA 0.772 56.804 56.048 -0.026 0.000 1.095 110 H CB -1.538 28.223 29.762 -0.002 0.000 1.595 110 H HN 0.558 nan 8.280 nan 0.000 0.388 111 V N 1.449 121.354 119.914 -0.016 0.000 2.760 111 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 111 V C -0.407 175.653 176.094 -0.058 0.000 1.077 111 V CA -0.938 61.341 62.300 -0.036 0.000 0.910 111 V CB 2.651 34.401 31.823 -0.122 0.000 1.008 111 V HN 0.435 nan 8.190 nan 0.000 0.424 112 R N 4.280 124.769 120.500 -0.018 0.000 2.393 112 R HA 0.714 5.054 4.340 -0.000 0.000 0.310 112 R C -1.532 174.755 176.300 -0.021 0.000 0.968 112 R CA -0.319 55.769 56.100 -0.019 0.000 0.867 112 R CB 1.865 32.174 30.300 0.015 0.000 1.124 112 R HN 0.536 nan 8.270 nan 0.000 0.450 113 V N 6.543 126.431 119.914 -0.043 0.000 2.348 113 V HA 0.395 4.515 4.120 -0.000 0.000 0.270 113 V C -0.126 175.949 176.094 -0.032 0.000 1.037 113 V CA -0.600 61.677 62.300 -0.038 0.000 0.872 113 V CB 1.027 32.815 31.823 -0.059 0.000 1.002 113 V HN 0.596 nan 8.190 nan 0.000 0.464 114 I N 6.286 126.851 120.570 -0.007 0.000 2.474 114 I HA 0.672 4.842 4.170 -0.000 0.000 0.294 114 I C 0.155 176.273 176.117 0.001 0.000 1.005 114 I CA -0.381 60.919 61.300 0.001 0.000 1.113 114 I CB 1.954 39.984 38.000 0.051 0.000 1.289 114 I HN 0.811 nan 8.210 nan 0.000 0.436 115 R N 0.000 120.496 120.500 -0.006 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 115 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535