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 1vq6_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 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 1.872 122.277 120.400 0.009 0.000 2.168 2 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 2 K C 0.872 177.476 176.600 0.006 0.000 1.010 2 K CA -0.445 55.849 56.287 0.010 0.000 0.929 2 K CB 0.916 33.430 32.500 0.024 0.000 0.998 2 K HN 0.700 nan 8.250 nan 0.000 0.479 3 T N 0.115 114.672 114.554 0.004 0.000 3.046 3 T HA -0.035 4.315 4.350 -0.000 0.000 0.242 3 T C 0.587 175.290 174.700 0.005 0.000 1.018 3 T CA 0.098 62.199 62.100 0.003 0.000 1.131 3 T CB -0.012 68.855 68.868 -0.001 0.000 0.904 3 T HN 0.437 nan 8.240 nan 0.000 0.459 4 N N 2.605 121.310 118.700 0.008 0.000 2.434 4 N HA 0.039 4.779 4.740 -0.000 0.000 0.268 4 N C -2.157 173.358 175.510 0.009 0.000 1.256 4 N CA -1.343 51.713 53.050 0.010 0.000 0.914 4 N CB 1.554 40.050 38.487 0.015 0.000 1.088 4 N HN 0.064 nan 8.380 nan 0.000 0.478 5 P HA -0.026 nan 4.420 nan 0.000 0.221 5 P C 0.935 178.237 177.300 0.002 0.000 1.150 5 P CA 1.099 64.201 63.100 0.003 0.000 0.800 5 P CB 0.407 32.108 31.700 0.002 0.000 0.787 6 R N -0.750 119.752 120.500 0.003 0.000 2.052 6 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 6 R C 2.193 178.493 176.300 0.000 0.000 1.145 6 R CA 0.913 57.013 56.100 0.000 0.000 0.952 6 R CB -1.583 28.719 30.300 0.003 0.000 0.847 6 R HN 0.130 nan 8.270 nan 0.000 0.431 7 L N 1.304 122.532 121.223 0.008 0.000 2.129 7 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 7 L C 2.409 179.285 176.870 0.009 0.000 1.087 7 L CA 1.907 56.754 54.840 0.013 0.000 0.757 7 L CB -0.547 41.532 42.059 0.034 0.000 0.896 7 L HN 0.138 nan 8.230 nan 0.000 0.434 8 S N -1.460 114.245 115.700 0.009 0.000 2.338 8 S HA -0.193 4.277 4.470 -0.000 0.000 0.218 8 S C 2.093 176.692 174.600 -0.003 0.000 1.032 8 S CA 1.650 59.853 58.200 0.006 0.000 0.999 8 S CB -0.543 62.661 63.200 0.006 0.000 0.905 8 S HN 0.655 nan 8.310 nan 0.000 0.439 9 S N 1.948 117.644 115.700 -0.007 0.000 2.370 9 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 9 S C 1.764 176.348 174.600 -0.026 0.000 1.033 9 S CA 1.331 59.522 58.200 -0.015 0.000 1.011 9 S CB -0.792 62.399 63.200 -0.015 0.000 0.852 9 S HN 0.518 nan 8.310 nan 0.000 0.457 10 L N 2.287 123.493 121.223 -0.029 0.000 1.990 10 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 10 L C 1.941 178.781 176.870 -0.050 0.000 1.072 10 L CA 1.713 56.525 54.840 -0.048 0.000 0.755 10 L CB -0.813 41.220 42.059 -0.043 0.000 0.889 10 L HN 0.297 nan 8.230 nan 0.000 0.432 11 I N -0.297 120.256 120.570 -0.029 0.000 2.194 11 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 11 I C 2.571 178.679 176.117 -0.016 0.000 1.093 11 I CA 1.412 62.700 61.300 -0.018 0.000 1.355 11 I CB -0.649 37.350 38.000 -0.002 0.000 1.046 11 I HN 0.458 nan 8.210 nan 0.000 0.413 12 A N 0.178 122.988 122.820 -0.016 0.000 1.930 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 12 A C 1.965 179.535 177.584 -0.024 0.000 1.175 12 A CA 1.779 53.809 52.037 -0.013 0.000 0.627 12 A CB -0.481 18.512 19.000 -0.011 0.000 0.815 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 D N 0.110 120.484 120.400 -0.043 0.000 2.117 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 13 D C 1.921 178.168 176.300 -0.088 0.000 0.987 13 D CA 0.951 54.911 54.000 -0.067 0.000 0.829 13 D CB -0.328 40.419 40.800 -0.088 0.000 0.961 13 D HN 0.425 nan 8.370 nan 0.000 0.460 14 L N 0.678 121.845 121.223 -0.093 0.000 2.079 14 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 14 L C 2.397 179.278 176.870 0.019 0.000 1.081 14 L CA 1.245 56.035 54.840 -0.083 0.000 0.752 14 L CB -0.116 41.922 42.059 -0.036 0.000 0.896 14 L HN -0.011 nan 8.230 nan 0.000 0.433 15 K N -1.022 119.389 120.400 0.018 0.000 1.991 15 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 15 K C 2.340 178.963 176.600 0.039 0.000 1.045 15 K CA 1.475 57.786 56.287 0.039 0.000 0.937 15 K CB -0.380 32.135 32.500 0.024 0.000 0.720 15 K HN 0.067 nan 8.250 nan 0.000 0.438 16 S N 0.703 116.411 115.700 0.014 0.000 2.392 16 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 16 S C 2.004 176.621 174.600 0.029 0.000 1.041 16 S CA 1.498 59.706 58.200 0.013 0.000 1.026 16 S CB -0.239 62.958 63.200 -0.005 0.000 0.845 16 S HN 0.404 nan 8.310 nan 0.000 0.465 17 A N 0.671 123.505 122.820 0.025 0.000 1.929 17 A HA 0.344 4.664 4.320 -0.000 0.000 0.216 17 A C 2.370 180.066 177.584 0.186 0.000 1.176 17 A CA 1.550 53.627 52.037 0.066 0.000 0.628 17 A CB -1.074 17.890 19.000 -0.060 0.000 0.816 17 A HN 0.724 nan 8.150 nan 0.000 0.444 18 A N -0.369 122.565 122.820 0.191 0.000 2.014 18 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 18 A C 2.215 179.858 177.584 0.100 0.000 1.163 18 A CA 1.216 53.364 52.037 0.185 0.000 0.652 18 A CB -0.263 18.836 19.000 0.165 0.000 0.808 18 A HN 0.551 nan 8.150 nan 0.000 0.449 19 R N -0.793 119.753 120.500 0.076 0.000 2.064 19 R HA 0.056 4.396 4.340 -0.000 0.000 0.221 19 R C 2.482 178.809 176.300 0.045 0.000 1.136 19 R CA 1.256 57.385 56.100 0.048 0.000 0.980 19 R CB -0.389 29.933 30.300 0.036 0.000 0.876 19 R HN 0.417 nan 8.270 nan 0.000 0.437 20 S N 0.889 116.618 115.700 0.048 0.000 2.344 20 S HA -0.062 4.408 4.470 -0.000 0.000 0.217 20 S C 1.207 175.837 174.600 0.051 0.000 1.033 20 S CA 1.007 59.232 58.200 0.042 0.000 1.017 20 S CB -0.123 63.099 63.200 0.037 0.000 0.941 20 S HN 0.202 nan 8.310 nan 0.000 0.430 21 S N 0.131 115.877 115.700 0.076 0.000 2.647 21 S HA 0.369 4.839 4.470 -0.000 0.000 0.251 21 S C 1.176 175.812 174.600 0.060 0.000 1.320 21 S CA 0.075 58.325 58.200 0.083 0.000 0.968 21 S CB 0.029 63.313 63.200 0.141 0.000 1.005 21 S HN 0.564 nan 8.310 nan 0.000 0.576 22 G N -0.561 108.265 108.800 0.044 0.000 3.899 22 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 22 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 22 G C 0.285 175.176 174.900 -0.016 0.000 1.054 22 G CA -0.171 44.937 45.100 0.013 0.000 0.846 22 G HN 0.738 nan 8.290 nan 0.000 0.525 23 G N -1.423 107.371 108.800 -0.010 0.000 2.580 23 G HA2 0.520 4.480 3.960 -0.000 0.000 0.278 23 G HA3 0.520 4.480 3.960 -0.000 0.000 0.278 23 G C 0.626 175.470 174.900 -0.093 0.000 1.212 23 G CA 0.328 45.362 45.100 -0.109 0.000 0.939 23 G HN 0.511 nan 8.290 nan 0.000 0.513 24 A N -1.229 121.491 122.820 -0.167 0.000 2.141 24 A HA 0.303 4.623 4.320 -0.000 0.000 0.196 24 A C 2.190 179.697 177.584 -0.130 0.000 1.502 24 A CA 1.202 53.174 52.037 -0.108 0.000 1.075 24 A CB -0.318 18.622 19.000 -0.100 0.000 1.217 24 A HN 1.243 nan 8.150 nan 0.000 0.477 25 V N -2.957 116.788 119.914 -0.282 0.000 2.343 25 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 25 V C 2.149 178.207 176.094 -0.060 0.000 1.051 25 V CA 1.739 63.866 62.300 -0.288 0.000 1.036 25 V CB -1.698 29.776 31.823 -0.583 0.000 0.654 25 V HN 0.676 nan 8.190 nan 0.000 0.451 26 W N 1.467 122.757 121.300 -0.017 0.000 2.338 26 W HA 0.019 4.679 4.660 -0.000 0.000 0.304 26 W C 2.680 179.187 176.519 -0.020 0.000 1.212 26 W CA 0.550 57.885 57.345 -0.017 0.000 1.264 26 W CB -0.673 28.781 29.460 -0.010 0.000 1.142 26 W HN 0.382 nan 8.180 nan 0.000 0.512 27 G N -0.611 108.315 108.800 0.209 0.000 2.511 27 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 27 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 27 G C 0.829 175.770 174.900 0.068 0.000 1.133 27 G CA 1.242 46.409 45.100 0.112 0.000 0.792 27 G HN 0.228 nan 8.290 nan 0.000 0.539 28 D N -0.336 120.095 120.400 0.052 0.000 2.137 28 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 28 D C 2.572 178.889 176.300 0.028 0.000 0.970 28 D CA 0.595 54.605 54.000 0.017 0.000 0.837 28 D CB 0.142 40.931 40.800 -0.020 0.000 0.981 28 D HN 0.099 nan 8.370 nan 0.000 0.475 29 V N 0.668 120.624 119.914 0.070 0.000 2.379 29 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 29 V C 2.508 178.615 176.094 0.023 0.000 1.044 29 V CA 1.522 63.855 62.300 0.056 0.000 1.036 29 V CB -0.767 31.144 31.823 0.146 0.000 0.664 29 V HN 0.302 nan 8.190 nan 0.000 0.453 30 A N -0.300 122.552 122.820 0.054 0.000 1.948 30 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 30 A C 2.163 179.755 177.584 0.012 0.000 1.177 30 A CA 2.241 54.294 52.037 0.027 0.000 0.636 30 A CB -0.441 18.586 19.000 0.045 0.000 0.815 30 A HN 0.641 nan 8.150 nan 0.000 0.449 31 E N -1.190 119.019 120.200 0.016 0.000 2.028 31 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 31 E C 2.311 178.916 176.600 0.008 0.000 0.984 31 E CA 1.133 57.542 56.400 0.014 0.000 0.800 31 E CB -0.141 29.567 29.700 0.013 0.000 0.758 31 E HN 0.445 nan 8.360 nan 0.000 0.448 32 R N 1.305 121.796 120.500 -0.015 0.000 2.127 32 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 32 R C 1.886 178.128 176.300 -0.098 0.000 1.134 32 R CA 1.293 57.373 56.100 -0.032 0.000 0.975 32 R CB -0.641 29.623 30.300 -0.060 0.000 0.865 32 R HN 0.212 nan 8.270 nan 0.000 0.447 33 L N -0.204 120.923 121.223 -0.161 0.000 2.217 33 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 33 L C 2.076 179.007 176.870 0.101 0.000 1.107 33 L CA 1.297 55.983 54.840 -0.257 0.000 0.783 33 L CB -0.362 41.593 42.059 -0.174 0.000 0.919 33 L HN 0.298 nan 8.230 nan 0.000 0.442 34 E N -0.015 120.232 120.200 0.078 0.000 2.347 34 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 34 E C 0.531 177.205 176.600 0.123 0.000 1.008 34 E CA 0.349 56.804 56.400 0.093 0.000 0.852 34 E CB 0.344 30.073 29.700 0.048 0.000 0.783 34 E HN 0.358 nan 8.360 nan 0.000 0.505 35 K N 1.034 121.535 120.400 0.168 0.000 2.138 35 K HA 0.158 4.478 4.320 -0.000 0.000 0.251 35 K C -2.506 174.161 176.600 0.111 0.000 1.015 35 K CA -1.851 54.516 56.287 0.134 0.000 0.917 35 K CB 0.196 32.772 32.500 0.127 0.000 1.021 35 K HN -0.188 nan 8.250 nan 0.000 0.485 36 P HA -0.033 nan 4.420 nan 0.000 0.265 36 P C -0.079 176.999 177.300 -0.370 0.000 1.187 36 P CA 0.396 63.417 63.100 -0.131 0.000 0.766 36 P CB 0.457 32.115 31.700 -0.071 0.000 0.820 37 R N 2.883 123.072 120.500 -0.518 0.000 2.139 37 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 37 R C 2.260 178.363 176.300 -0.328 0.000 1.145 37 R CA 1.657 57.333 56.100 -0.707 0.000 0.976 37 R CB -0.425 29.661 30.300 -0.356 0.000 0.866 37 R HN 0.573 nan 8.270 nan 0.000 0.449 38 R N 0.534 120.929 120.500 -0.175 0.000 2.120 38 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 38 R C 1.853 178.134 176.300 -0.031 0.000 1.123 38 R CA 1.880 57.934 56.100 -0.077 0.000 0.975 38 R CB -0.819 29.449 30.300 -0.052 0.000 0.866 38 R HN 0.215 nan 8.270 nan 0.000 0.446 39 T N -2.257 112.285 114.554 -0.019 0.000 3.067 39 T HA 0.003 4.353 4.350 -0.000 0.000 0.261 39 T C 0.665 175.457 174.700 0.153 0.000 1.110 39 T CA -0.021 62.114 62.100 0.058 0.000 1.113 39 T CB -0.482 68.428 68.868 0.071 0.000 0.917 39 T HN 0.379 nan 8.240 nan 0.000 0.499 40 H N 1.249 120.311 119.070 -0.014 0.000 2.822 40 H HA 0.460 5.016 4.556 -0.000 0.000 0.373 40 H C 0.558 175.873 175.328 -0.022 0.000 1.223 40 H CA -0.502 55.535 56.048 -0.018 0.000 1.436 40 H CB 0.469 30.219 29.762 -0.020 0.000 1.439 40 H HN 0.430 nan 8.280 nan 0.000 0.618 41 A N 1.836 124.703 122.820 0.079 0.000 2.366 41 A HA 0.174 4.494 4.320 -0.000 0.000 0.272 41 A C -0.193 177.397 177.584 0.011 0.000 1.135 41 A CA -0.480 51.570 52.037 0.021 0.000 0.804 41 A CB 0.179 19.168 19.000 -0.020 0.000 1.064 41 A HN 0.791 nan 8.150 nan 0.000 0.499 42 E N 2.039 122.243 120.200 0.008 0.000 2.518 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.240 42 E C -1.314 175.288 176.600 0.003 0.000 0.996 42 E CA -0.377 56.024 56.400 0.002 0.000 0.768 42 E CB 1.543 31.249 29.700 0.010 0.000 1.329 42 E HN 0.420 nan 8.360 nan 0.000 0.408 43 V N 1.727 121.638 119.914 -0.004 0.000 2.513 43 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 43 V C 0.273 176.381 176.094 0.023 0.000 1.035 43 V CA -1.156 61.151 62.300 0.012 0.000 0.889 43 V CB 1.651 33.482 31.823 0.012 0.000 0.988 43 V HN 0.511 nan 8.190 nan 0.000 0.440 44 N N 1.901 120.623 118.700 0.036 0.000 2.476 44 N HA 0.467 5.207 4.740 -0.000 0.000 0.275 44 N C 1.106 176.649 175.510 0.055 0.000 1.190 44 N CA -0.608 52.468 53.050 0.043 0.000 0.977 44 N CB 2.016 40.526 38.487 0.039 0.000 1.200 44 N HN 0.550 nan 8.380 nan 0.000 0.515 45 L N 0.567 121.825 121.223 0.058 0.000 2.079 45 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 45 L C 2.352 179.254 176.870 0.053 0.000 1.081 45 L CA 1.420 56.297 54.840 0.062 0.000 0.752 45 L CB -0.818 41.275 42.059 0.057 0.000 0.896 45 L HN 0.686 nan 8.230 nan 0.000 0.433 46 G N -0.220 108.606 108.800 0.044 0.000 2.517 46 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 46 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 46 G C 1.815 176.742 174.900 0.045 0.000 1.109 46 G CA 0.835 45.955 45.100 0.034 0.000 0.746 46 G HN 0.312 nan 8.290 nan 0.000 0.576 47 R N -0.243 120.306 120.500 0.080 0.000 2.127 47 R HA 0.196 4.535 4.340 -0.000 0.000 0.217 47 R C 2.464 178.870 176.300 0.177 0.000 1.074 47 R CA 0.367 56.557 56.100 0.150 0.000 0.991 47 R CB -0.153 30.242 30.300 0.158 0.000 0.895 47 R HN 0.432 nan 8.270 nan 0.000 0.450 48 I N 0.738 121.378 120.570 0.118 0.000 2.353 48 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 48 I C 2.252 178.417 176.117 0.081 0.000 1.119 48 I CA 1.030 62.398 61.300 0.113 0.000 1.417 48 I CB -0.267 37.790 38.000 0.095 0.000 1.078 48 I HN 0.163 nan 8.210 nan 0.000 0.421 49 E N 1.672 121.900 120.200 0.046 0.000 2.160 49 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 49 E C 2.224 178.800 176.600 -0.039 0.000 0.991 49 E CA 1.512 57.917 56.400 0.009 0.000 0.810 49 E CB -0.191 29.510 29.700 0.001 0.000 0.742 49 E HN 0.275 nan 8.360 nan 0.000 0.466 50 R N -1.540 118.908 120.500 -0.087 0.000 2.119 50 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 50 R C 0.905 176.941 176.300 -0.440 0.000 1.088 50 R CA 1.175 57.087 56.100 -0.314 0.000 0.984 50 R CB 0.021 30.020 30.300 -0.502 0.000 0.884 50 R HN 0.296 nan 8.270 nan 0.000 0.447 51 Y N -1.130 119.178 120.300 0.013 0.000 2.557 51 Y HA 0.450 5.000 4.550 -0.000 0.000 0.247 51 Y C 0.194 176.103 175.900 0.015 0.000 1.164 51 Y CA -0.431 57.676 58.100 0.012 0.000 1.218 51 Y CB 0.917 39.383 38.460 0.009 0.000 1.210 51 Y HN 0.019 nan 8.280 nan 0.000 0.529 52 A N 1.410 124.304 122.820 0.123 0.000 2.293 52 A HA 0.671 4.991 4.320 -0.000 0.000 0.302 52 A C -0.236 177.384 177.584 0.059 0.000 1.119 52 A CA -0.483 51.609 52.037 0.091 0.000 0.823 52 A CB 0.589 19.637 19.000 0.080 0.000 1.097 52 A HN 0.389 nan 8.150 nan 0.000 0.491 53 Q N 1.158 120.992 119.800 0.056 0.000 2.372 53 Q HA 0.541 4.881 4.340 -0.000 0.000 0.273 53 Q C -1.016 175.007 176.000 0.037 0.000 1.078 53 Q CA -0.713 55.114 55.803 0.040 0.000 0.806 53 Q CB 1.450 30.213 28.738 0.042 0.000 1.332 53 Q HN 0.681 nan 8.270 nan 0.000 0.435 54 E N 1.518 121.734 120.200 0.026 0.000 2.436 54 E HA -0.108 4.242 4.350 -0.000 0.000 0.262 54 E C -0.442 176.168 176.600 0.017 0.000 1.063 54 E CA 0.728 57.141 56.400 0.020 0.000 0.944 54 E CB 0.263 29.969 29.700 0.011 0.000 0.950 54 E HN 0.736 nan 8.360 nan 0.000 0.444 55 D N 1.115 121.521 120.400 0.011 0.000 3.076 55 D HA -0.202 4.438 4.640 -0.000 0.000 0.218 55 D C -0.377 175.931 176.300 0.013 0.000 1.156 55 D CA 1.246 55.243 54.000 -0.006 0.000 0.921 55 D CB -0.565 40.214 40.800 -0.035 0.000 1.113 55 D HN 0.539 nan 8.370 nan 0.000 0.418 56 E N 0.669 120.896 120.200 0.046 0.000 2.279 56 E HA 0.235 4.585 4.350 -0.000 0.000 0.252 56 E C -0.846 175.799 176.600 0.075 0.000 0.894 56 E CA -0.330 56.117 56.400 0.078 0.000 0.785 56 E CB 0.930 30.677 29.700 0.079 0.000 1.237 56 E HN -0.166 nan 8.360 nan 0.000 0.418 57 T N 2.896 117.502 114.554 0.087 0.000 2.829 57 T HA 0.044 4.394 4.350 -0.000 0.000 0.293 57 T C 0.164 174.918 174.700 0.089 0.000 0.970 57 T CA -0.119 62.038 62.100 0.095 0.000 1.168 57 T CB 0.466 69.408 68.868 0.122 0.000 0.911 57 T HN 0.200 nan 8.240 nan 0.000 0.535 58 V N 5.463 125.434 119.914 0.096 0.000 2.427 58 V HA 0.178 4.298 4.120 -0.000 0.000 0.268 58 V C 0.370 176.525 176.094 0.102 0.000 1.046 58 V CA -0.424 61.929 62.300 0.089 0.000 0.970 58 V CB 1.028 32.908 31.823 0.095 0.000 1.001 58 V HN 0.631 nan 8.190 nan 0.000 0.476 59 V N 6.518 126.480 119.914 0.079 0.000 2.357 59 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 59 V C -0.105 176.017 176.094 0.046 0.000 1.018 59 V CA -0.427 61.931 62.300 0.096 0.000 0.841 59 V CB 1.965 33.862 31.823 0.123 0.000 0.991 59 V HN 0.619 nan 8.190 nan 0.000 0.437 60 V N 8.468 128.394 119.914 0.019 0.000 2.328 60 V HA 0.345 4.465 4.120 -0.000 0.000 0.278 60 V C -1.722 174.341 176.094 -0.052 0.000 1.021 60 V CA -1.487 60.793 62.300 -0.033 0.000 0.838 60 V CB 1.924 33.698 31.823 -0.082 0.000 0.999 60 V HN 0.764 nan 8.190 nan 0.000 0.447 61 P HA 0.262 nan 4.420 nan 0.000 0.237 61 P C 0.424 177.636 177.300 -0.147 0.000 1.723 61 P CA 0.577 63.626 63.100 -0.086 0.000 0.882 61 P CB 0.567 32.224 31.700 -0.072 0.000 1.810 62 G N -0.120 108.604 108.800 -0.127 0.000 2.947 62 G HA2 0.239 4.199 3.960 -0.000 0.000 0.115 62 G HA3 0.239 4.199 3.960 -0.000 0.000 0.115 62 G C -1.536 173.286 174.900 -0.129 0.000 1.214 62 G CA -0.339 44.699 45.100 -0.103 0.000 1.324 62 G HN 0.223 nan 8.290 nan 0.000 0.645 63 K N -0.012 120.319 120.400 -0.114 0.000 2.464 63 K HA 0.662 4.982 4.320 -0.000 0.000 0.253 63 K C -1.445 175.060 176.600 -0.159 0.000 0.933 63 K CA -0.564 55.620 56.287 -0.173 0.000 0.801 63 K CB 2.628 35.076 32.500 -0.086 0.000 1.271 63 K HN 0.281 nan 8.250 nan 0.000 0.430 64 V N 5.004 124.776 119.914 -0.237 0.000 2.472 64 V HA 0.427 4.547 4.120 -0.000 0.000 0.290 64 V C -0.144 175.957 176.094 0.012 0.000 1.037 64 V CA -0.780 61.462 62.300 -0.096 0.000 0.908 64 V CB 1.160 32.941 31.823 -0.070 0.000 0.985 64 V HN 0.637 nan 8.190 nan 0.000 0.454 65 L N 2.888 124.132 121.223 0.034 0.000 2.330 65 L HA 0.597 4.936 4.340 -0.000 0.000 0.271 65 L C 1.406 178.313 176.870 0.061 0.000 1.013 65 L CA -0.608 54.262 54.840 0.049 0.000 0.816 65 L CB 1.567 43.644 42.059 0.031 0.000 1.287 65 L HN 0.740 nan 8.230 nan 0.000 0.435 66 G N 0.403 109.239 108.800 0.059 0.000 3.155 66 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.213 66 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.213 66 G C 0.416 175.340 174.900 0.041 0.000 1.196 66 G CA -0.057 45.075 45.100 0.054 0.000 0.846 66 G HN 0.453 nan 8.290 nan 0.000 0.516 67 S N -0.004 115.718 115.700 0.037 0.000 2.565 67 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 67 S C 0.806 175.424 174.600 0.031 0.000 1.309 67 S CA 0.517 58.736 58.200 0.030 0.000 1.043 67 S CB 1.099 64.316 63.200 0.027 0.000 0.939 67 S HN 1.259 nan 8.310 nan 0.000 0.504 68 G N 1.271 110.086 108.800 0.025 0.000 2.685 68 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.387 68 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.387 68 G C -1.154 173.759 174.900 0.022 0.000 1.324 68 G CA -0.584 44.530 45.100 0.022 0.000 0.878 68 G HN 0.903 nan 8.290 nan 0.000 0.527 69 V N 0.131 120.055 119.914 0.017 0.000 2.555 69 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 69 V C -0.077 176.027 176.094 0.016 0.000 1.038 69 V CA -0.618 61.691 62.300 0.015 0.000 0.887 69 V CB 1.574 33.402 31.823 0.008 0.000 0.991 69 V HN 1.188 nan 8.190 nan 0.000 0.434 70 L N 3.666 124.900 121.223 0.019 0.000 2.349 70 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 70 L C 0.376 177.254 176.870 0.014 0.000 0.996 70 L CA 0.656 55.508 54.840 0.021 0.000 0.825 70 L CB 1.847 43.926 42.059 0.034 0.000 1.243 70 L HN 0.725 nan 8.230 nan 0.000 0.412 71 Q N 2.222 122.027 119.800 0.009 0.000 2.422 71 Q HA 0.252 4.592 4.340 -0.000 0.000 0.255 71 Q C -0.235 175.769 176.000 0.007 0.000 0.864 71 Q CA -0.041 55.765 55.803 0.005 0.000 0.968 71 Q CB 0.655 29.393 28.738 0.000 0.000 1.130 71 Q HN 0.542 nan 8.270 nan 0.000 0.556 72 K N 2.306 122.711 120.400 0.009 0.000 2.447 72 K HA -0.042 4.278 4.320 -0.000 0.000 0.281 72 K C -0.551 176.059 176.600 0.016 0.000 1.031 72 K CA 0.148 56.443 56.287 0.012 0.000 1.019 72 K CB 0.335 32.845 32.500 0.015 0.000 0.918 72 K HN -0.001 nan 8.250 nan 0.000 0.476 73 D N 3.929 124.337 120.400 0.012 0.000 2.545 73 D HA 0.057 4.697 4.640 -0.000 0.000 0.227 73 D C -0.607 175.705 176.300 0.019 0.000 1.150 73 D CA -0.372 53.635 54.000 0.012 0.000 1.046 73 D CB -0.024 40.779 40.800 0.006 0.000 1.098 73 D HN 0.225 nan 8.370 nan 0.000 0.502 74 V N 0.056 119.987 119.914 0.028 0.000 2.815 74 V HA 0.618 4.738 4.120 -0.000 0.000 0.314 74 V C 0.419 176.542 176.094 0.048 0.000 1.064 74 V CA -0.916 61.408 62.300 0.040 0.000 0.952 74 V CB 1.812 33.666 31.823 0.052 0.000 1.020 74 V HN 0.131 nan 8.190 nan 0.000 0.439 75 T N 3.092 117.680 114.554 0.057 0.000 2.728 75 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 75 T C -0.197 174.568 174.700 0.107 0.000 0.940 75 T CA -0.077 62.064 62.100 0.068 0.000 1.013 75 T CB 0.879 69.787 68.868 0.066 0.000 0.912 75 T HN 0.651 nan 8.240 nan 0.000 0.484 76 V N 3.143 123.141 119.914 0.141 0.000 2.435 76 V HA 0.734 4.854 4.120 -0.000 0.000 0.290 76 V C 0.159 176.449 176.094 0.327 0.000 1.030 76 V CA -0.950 61.482 62.300 0.221 0.000 0.881 76 V CB 1.390 33.384 31.823 0.285 0.000 0.983 76 V HN 0.989 nan 8.190 nan 0.000 0.445 77 A N 4.184 127.164 122.820 0.266 0.000 2.310 77 A HA 0.915 5.235 4.320 -0.000 0.000 0.304 77 A C -0.086 177.563 177.584 0.108 0.000 1.231 77 A CA -0.162 52.038 52.037 0.272 0.000 0.799 77 A CB 0.983 20.109 19.000 0.211 0.000 1.162 77 A HN 1.228 nan 8.150 nan 0.000 0.486 78 A N 1.678 124.456 122.820 -0.070 0.000 2.387 78 A HA 0.669 4.989 4.320 -0.000 0.000 0.303 78 A C 0.858 178.289 177.584 -0.256 0.000 1.145 78 A CA -0.295 51.519 52.037 -0.372 0.000 0.801 78 A CB 0.586 19.041 19.000 -0.909 0.000 1.342 78 A HN 1.090 nan 8.150 nan 0.000 0.440 79 V N 0.089 119.880 119.914 -0.204 0.000 2.594 79 V HA 0.011 4.131 4.120 -0.000 0.000 0.253 79 V C 0.623 176.662 176.094 -0.091 0.000 1.069 79 V CA 2.479 64.714 62.300 -0.108 0.000 1.082 79 V CB -1.096 30.674 31.823 -0.088 0.000 0.680 79 V HN 0.957 nan 8.190 nan 0.000 0.469 80 D N -2.735 117.527 120.400 -0.230 0.000 2.742 80 D HA 0.411 5.051 4.640 -0.000 0.000 0.262 80 D C -1.657 174.434 176.300 -0.349 0.000 1.240 80 D CA -0.584 53.349 54.000 -0.112 0.000 0.752 80 D CB 1.111 41.909 40.800 -0.003 0.000 1.290 80 D HN -0.098 nan 8.370 nan 0.000 0.420 81 F N 0.628 120.587 119.950 0.015 0.000 2.563 81 F HA 0.531 5.058 4.527 -0.000 0.000 0.316 81 F C 0.806 176.615 175.800 0.015 0.000 1.076 81 F CA -0.902 57.108 58.000 0.017 0.000 0.921 81 F CB 1.938 40.947 39.000 0.015 0.000 1.209 81 F HN 0.251 nan 8.300 nan 0.000 0.462 82 S N 0.271 116.083 115.700 0.187 0.000 2.600 82 S HA 0.358 4.828 4.470 -0.000 0.000 0.265 82 S C 1.269 175.942 174.600 0.121 0.000 1.325 82 S CA -0.147 58.122 58.200 0.115 0.000 1.002 82 S CB 1.143 64.391 63.200 0.080 0.000 0.921 82 S HN 0.951 nan 8.310 nan 0.000 0.554 83 G N 0.813 109.659 108.800 0.076 0.000 2.442 83 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 83 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 83 G C 1.239 176.166 174.900 0.045 0.000 1.141 83 G CA 1.273 46.405 45.100 0.053 0.000 0.763 83 G HN 0.749 nan 8.290 nan 0.000 0.554 84 T N 1.357 115.940 114.554 0.048 0.000 2.812 84 T HA 0.116 4.466 4.350 -0.000 0.000 0.264 84 T C 2.841 177.572 174.700 0.052 0.000 1.042 84 T CA 1.345 63.469 62.100 0.041 0.000 1.140 84 T CB -0.349 68.541 68.868 0.037 0.000 0.870 84 T HN 0.379 nan 8.240 nan 0.000 0.445 85 A N 1.651 124.524 122.820 0.087 0.000 1.851 85 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 85 A C 2.151 179.789 177.584 0.091 0.000 1.195 85 A CA 2.207 54.318 52.037 0.125 0.000 0.622 85 A CB -0.895 18.232 19.000 0.212 0.000 0.831 85 A HN 0.602 nan 8.150 nan 0.000 0.444 86 E N -1.177 119.062 120.200 0.064 0.000 2.219 86 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 86 E C 1.892 178.442 176.600 -0.084 0.000 0.998 86 E CA 1.718 58.048 56.400 -0.118 0.000 0.818 86 E CB -0.154 29.459 29.700 -0.146 0.000 0.741 86 E HN 0.600 nan 8.360 nan 0.000 0.477 87 T N 0.243 114.781 114.554 -0.026 0.000 2.770 87 T HA -0.053 4.297 4.350 -0.000 0.000 0.258 87 T C 1.603 176.294 174.700 -0.014 0.000 1.039 87 T CA 1.162 63.249 62.100 -0.022 0.000 1.143 87 T CB -0.042 68.823 68.868 -0.005 0.000 0.866 87 T HN 0.147 nan 8.240 nan 0.000 0.428 88 K N 0.718 121.121 120.400 0.004 0.000 2.063 88 K HA -0.014 4.306 4.320 -0.000 0.000 0.208 88 K C 2.214 178.817 176.600 0.005 0.000 1.048 88 K CA 1.174 57.468 56.287 0.010 0.000 0.928 88 K CB -0.375 32.140 32.500 0.025 0.000 0.713 88 K HN 0.327 nan 8.250 nan 0.000 0.442 89 I N 1.626 122.198 120.570 0.004 0.000 2.142 89 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 89 I C 1.481 177.582 176.117 -0.027 0.000 1.078 89 I CA 1.279 62.578 61.300 -0.002 0.000 1.343 89 I CB -0.288 37.709 38.000 -0.005 0.000 1.046 89 I HN 0.101 nan 8.210 nan 0.000 0.405 90 D N 0.516 120.883 120.400 -0.055 0.000 2.384 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.222 90 D C 2.103 178.384 176.300 -0.031 0.000 0.976 90 D CA 0.816 54.784 54.000 -0.054 0.000 0.915 90 D CB -0.130 40.626 40.800 -0.073 0.000 0.896 90 D HN 0.517 nan 8.370 nan 0.000 0.523 91 Q N -0.414 119.374 119.800 -0.020 0.000 2.269 91 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 91 Q C 1.671 177.666 176.000 -0.009 0.000 0.946 91 Q CA 0.801 56.597 55.803 -0.013 0.000 0.877 91 Q CB 0.600 29.333 28.738 -0.007 0.000 0.963 91 Q HN 0.312 nan 8.270 nan 0.000 0.472 92 V N -4.855 115.056 119.914 -0.006 0.000 3.252 92 V HA 0.637 4.757 4.120 -0.000 0.000 0.320 92 V C 0.262 176.356 176.094 0.000 0.000 1.459 92 V CA 0.188 62.487 62.300 -0.001 0.000 1.095 92 V CB 0.545 32.370 31.823 0.003 0.000 0.997 92 V HN 0.223 nan 8.190 nan 0.000 0.469 93 G N 0.196 108.993 108.800 -0.006 0.000 2.512 93 G HA2 0.516 4.476 3.960 -0.000 0.000 0.186 93 G HA3 0.516 4.476 3.960 -0.000 0.000 0.186 93 G C -1.670 173.219 174.900 -0.018 0.000 1.189 93 G CA 0.057 45.156 45.100 -0.003 0.000 0.994 93 G HN 0.319 nan 8.290 nan 0.000 0.506 94 E N -0.361 119.829 120.200 -0.017 0.000 2.294 94 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 94 E C -0.557 176.004 176.600 -0.066 0.000 0.896 94 E CA -0.767 55.606 56.400 -0.045 0.000 0.802 94 E CB 1.666 31.350 29.700 -0.026 0.000 1.267 94 E HN 0.834 nan 8.360 nan 0.000 0.406 95 A N 3.487 126.198 122.820 -0.182 0.000 2.320 95 A HA 0.597 4.917 4.320 -0.000 0.000 0.287 95 A C -0.588 176.801 177.584 -0.326 0.000 1.181 95 A CA -0.306 51.494 52.037 -0.394 0.000 0.831 95 A CB 0.646 19.111 19.000 -0.892 0.000 1.102 95 A HN 0.343 nan 8.150 nan 0.000 0.513 96 V N 1.846 121.716 119.914 -0.073 0.000 3.040 96 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 96 V C 0.474 176.706 176.094 0.230 0.000 1.115 96 V CA -0.402 61.921 62.300 0.038 0.000 0.998 96 V CB 2.139 33.996 31.823 0.058 0.000 1.042 96 V HN 1.105 nan 8.190 nan 0.000 0.433 97 S N 1.722 117.513 115.700 0.152 0.000 2.610 97 S HA 0.423 4.892 4.470 -0.000 0.000 0.273 97 S C 0.654 175.291 174.600 0.062 0.000 1.274 97 S CA -0.439 57.857 58.200 0.159 0.000 1.023 97 S CB 1.055 64.309 63.200 0.089 0.000 0.962 97 S HN 0.452 nan 8.310 nan 0.000 0.523 98 L N 1.638 122.869 121.223 0.013 0.000 2.191 98 L HA 0.046 4.386 4.340 -0.000 0.000 0.212 98 L C 2.403 179.158 176.870 -0.193 0.000 1.103 98 L CA 1.613 56.393 54.840 -0.099 0.000 0.769 98 L CB -1.359 40.631 42.059 -0.115 0.000 0.908 98 L HN 0.755 nan 8.230 nan 0.000 0.438 99 E N -0.911 119.218 120.200 -0.118 0.000 2.204 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 99 E C 2.204 178.732 176.600 -0.120 0.000 0.990 99 E CA 0.921 57.243 56.400 -0.129 0.000 0.821 99 E CB -0.110 29.547 29.700 -0.072 0.000 0.750 99 E HN 0.563 nan 8.360 nan 0.000 0.477 100 Q N -0.350 119.404 119.800 -0.076 0.000 2.089 100 Q HA 0.100 4.440 4.340 -0.000 0.000 0.195 100 Q C 2.319 178.287 176.000 -0.054 0.000 0.963 100 Q CA 0.871 56.645 55.803 -0.048 0.000 0.834 100 Q CB -0.136 28.596 28.738 -0.010 0.000 0.906 100 Q HN 0.291 nan 8.270 nan 0.000 0.452 101 A N 1.464 124.255 122.820 -0.049 0.000 1.917 101 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 101 A C 2.042 179.575 177.584 -0.086 0.000 1.182 101 A CA 1.369 53.410 52.037 0.007 0.000 0.633 101 A CB -0.869 18.178 19.000 0.080 0.000 0.819 101 A HN 0.344 nan 8.150 nan 0.000 0.448 102 I N -1.040 119.293 120.570 -0.395 0.000 2.423 102 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 102 I C 2.544 178.552 176.117 -0.181 0.000 1.151 102 I CA 1.788 62.762 61.300 -0.544 0.000 1.421 102 I CB -0.206 37.392 38.000 -0.671 0.000 1.079 102 I HN 0.558 nan 8.210 nan 0.000 0.431 103 E N 0.648 120.787 120.200 -0.102 0.000 2.102 103 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 103 E C 1.780 178.390 176.600 0.017 0.000 0.971 103 E CA 0.410 56.788 56.400 -0.036 0.000 0.821 103 E CB 0.213 29.891 29.700 -0.037 0.000 0.777 103 E HN 0.417 nan 8.360 nan 0.000 0.460 104 N N 1.237 119.955 118.700 0.030 0.000 2.309 104 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 104 N C 0.501 176.071 175.510 0.099 0.000 1.018 104 N CA 0.843 53.927 53.050 0.057 0.000 0.876 104 N CB -0.026 38.496 38.487 0.058 0.000 0.972 104 N HN 0.064 nan 8.380 nan 0.000 0.434 105 N N -0.048 118.745 118.700 0.155 0.000 2.711 105 N HA 0.152 4.892 4.740 -0.000 0.000 0.263 105 N C -2.170 173.555 175.510 0.358 0.000 1.667 105 N CA -1.631 51.558 53.050 0.231 0.000 0.785 105 N CB 0.911 39.561 38.487 0.271 0.000 1.231 105 N HN -0.120 nan 8.380 nan 0.000 0.503 106 P HA -0.128 nan 4.420 nan 0.000 0.216 106 P C 0.373 177.903 177.300 0.383 0.000 1.150 106 P CA 1.294 64.572 63.100 0.296 0.000 0.843 106 P CB 0.548 32.331 31.700 0.139 0.000 0.787 107 E N -0.494 119.836 120.200 0.215 0.000 2.511 107 E HA 0.213 4.563 4.350 -0.000 0.000 0.196 107 E C 1.041 177.632 176.600 -0.015 0.000 1.066 107 E CA 0.408 56.869 56.400 0.101 0.000 0.871 107 E CB -1.194 28.538 29.700 0.052 0.000 0.863 107 E HN 0.264 nan 8.360 nan 0.000 0.520 108 G N 1.599 110.428 108.800 0.048 0.000 2.222 108 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.234 108 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 108 G C -0.041 174.684 174.900 -0.292 0.000 0.698 108 G CA 0.604 45.492 45.100 -0.355 0.000 1.094 108 G HN 0.301 nan 8.290 nan 0.000 0.316 109 S N 1.611 117.241 115.700 -0.116 0.000 2.632 109 S HA 0.743 5.213 4.470 -0.000 0.000 0.289 109 S C 0.223 174.811 174.600 -0.020 0.000 1.115 109 S CA -0.388 57.736 58.200 -0.125 0.000 0.889 109 S CB 1.640 64.794 63.200 -0.076 0.000 1.116 109 S HN 1.148 nan 8.310 nan 0.000 0.486 110 H N -1.597 117.440 119.070 -0.056 0.000 2.741 110 H HA -0.124 4.432 4.556 -0.000 0.000 0.305 110 H C -0.394 174.916 175.328 -0.029 0.000 1.169 110 H CA 0.938 56.967 56.048 -0.031 0.000 1.144 110 H CB -1.681 28.076 29.762 -0.009 0.000 1.397 110 H HN 0.696 nan 8.280 nan 0.000 0.409 111 V N 0.693 120.597 119.914 -0.017 0.000 2.555 111 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 111 V C -0.011 176.055 176.094 -0.047 0.000 1.038 111 V CA -0.935 61.349 62.300 -0.028 0.000 0.887 111 V CB 2.287 34.041 31.823 -0.114 0.000 0.991 111 V HN 0.356 nan 8.190 nan 0.000 0.434 112 R N 5.048 125.544 120.500 -0.007 0.000 2.343 112 R HA 0.660 5.000 4.340 -0.000 0.000 0.320 112 R C -1.512 174.782 176.300 -0.010 0.000 0.956 112 R CA -0.333 55.761 56.100 -0.010 0.000 0.836 112 R CB 1.626 31.940 30.300 0.023 0.000 1.151 112 R HN 0.617 nan 8.270 nan 0.000 0.450 113 V N 6.320 126.212 119.914 -0.036 0.000 2.530 113 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 113 V C 0.149 176.223 176.094 -0.034 0.000 1.048 113 V CA -0.216 62.065 62.300 -0.032 0.000 0.997 113 V CB 1.048 32.842 31.823 -0.049 0.000 0.987 113 V HN 0.624 nan 8.190 nan 0.000 0.477 114 I N 5.613 126.170 120.570 -0.021 0.000 2.686 114 I HA 0.664 4.833 4.170 -0.000 0.000 0.295 114 I C -0.096 176.003 176.117 -0.030 0.000 1.114 114 I CA -0.536 60.746 61.300 -0.029 0.000 1.038 114 I CB 2.164 40.172 38.000 0.013 0.000 1.238 114 I HN 0.829 nan 8.210 nan 0.000 0.420 115 R N 0.000 120.474 120.500 -0.044 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 115 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535