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 3cce_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 0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.885 122.292 120.400 0.012 0.000 2.466 2 K HA 0.127 4.447 4.320 -0.000 0.000 0.278 2 K C 1.115 177.721 176.600 0.010 0.000 1.048 2 K CA 0.194 56.490 56.287 0.015 0.000 1.088 2 K CB 0.721 33.238 32.500 0.028 0.000 0.884 2 K HN 0.709 nan 8.250 nan 0.000 0.478 3 T N 1.409 115.967 114.554 0.007 0.000 3.051 3 T HA -0.061 4.289 4.350 -0.000 0.000 0.255 3 T C 0.547 175.251 174.700 0.006 0.000 1.085 3 T CA 0.108 62.211 62.100 0.004 0.000 1.109 3 T CB 0.022 68.890 68.868 0.001 0.000 0.921 3 T HN 0.468 nan 8.240 nan 0.000 0.488 4 N N 2.015 120.721 118.700 0.009 0.000 2.431 4 N HA 0.142 4.882 4.740 -0.000 0.000 0.265 4 N C -2.028 173.487 175.510 0.008 0.000 1.184 4 N CA -1.768 51.288 53.050 0.009 0.000 0.943 4 N CB 1.676 40.172 38.487 0.014 0.000 1.080 4 N HN 0.073 nan 8.380 nan 0.000 0.477 5 P HA -0.061 nan 4.420 nan 0.000 0.216 5 P C 0.868 178.169 177.300 0.001 0.000 1.150 5 P CA 1.386 64.488 63.100 0.003 0.000 0.837 5 P CB 0.328 32.029 31.700 0.002 0.000 0.786 6 R N -1.185 119.316 120.500 0.001 0.000 2.115 6 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 6 R C 2.151 178.449 176.300 -0.003 0.000 1.100 6 R CA 0.677 56.776 56.100 -0.002 0.000 0.980 6 R CB -1.100 29.200 30.300 -0.001 0.000 0.875 6 R HN 0.157 nan 8.270 nan 0.000 0.445 7 L N 0.683 121.909 121.223 0.004 0.000 2.093 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 7 L C 2.312 179.185 176.870 0.006 0.000 1.085 7 L CA 1.797 56.642 54.840 0.008 0.000 0.755 7 L CB -0.629 41.446 42.059 0.027 0.000 0.904 7 L HN 0.050 nan 8.230 nan 0.000 0.435 8 S N -1.410 114.294 115.700 0.007 0.000 2.356 8 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 8 S C 2.112 176.710 174.600 -0.003 0.000 1.032 8 S CA 1.761 59.964 58.200 0.005 0.000 1.005 8 S CB -0.461 62.742 63.200 0.005 0.000 0.867 8 S HN 0.636 nan 8.310 nan 0.000 0.449 9 S N 1.652 117.347 115.700 -0.008 0.000 2.356 9 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 9 S C 1.757 176.341 174.600 -0.026 0.000 1.032 9 S CA 1.298 59.489 58.200 -0.016 0.000 1.005 9 S CB -0.757 62.433 63.200 -0.017 0.000 0.867 9 S HN 0.533 nan 8.310 nan 0.000 0.449 10 L N 2.293 123.498 121.223 -0.030 0.000 2.021 10 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 10 L C 1.905 178.748 176.870 -0.046 0.000 1.074 10 L CA 1.750 56.561 54.840 -0.048 0.000 0.760 10 L CB -0.769 41.263 42.059 -0.045 0.000 0.889 10 L HN 0.322 nan 8.230 nan 0.000 0.433 11 I N -0.365 120.190 120.570 -0.024 0.000 2.286 11 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 11 I C 2.567 178.679 176.117 -0.009 0.000 1.115 11 I CA 1.198 62.491 61.300 -0.012 0.000 1.392 11 I CB -0.675 37.326 38.000 0.002 0.000 1.065 11 I HN 0.424 nan 8.210 nan 0.000 0.418 12 A N 0.327 123.140 122.820 -0.012 0.000 1.969 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 12 A C 1.879 179.450 177.584 -0.020 0.000 1.169 12 A CA 1.842 53.873 52.037 -0.010 0.000 0.635 12 A CB -0.412 18.582 19.000 -0.010 0.000 0.810 12 A HN 0.335 nan 8.150 nan 0.000 0.445 13 D N -0.187 120.189 120.400 -0.040 0.000 2.162 13 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 13 D C 1.912 178.160 176.300 -0.086 0.000 0.967 13 D CA 0.574 54.535 54.000 -0.066 0.000 0.840 13 D CB -0.281 40.466 40.800 -0.088 0.000 0.972 13 D HN 0.407 nan 8.370 nan 0.000 0.482 14 L N 0.650 121.826 121.223 -0.078 0.000 2.046 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 14 L C 2.321 179.219 176.870 0.047 0.000 1.077 14 L CA 1.251 56.061 54.840 -0.049 0.000 0.747 14 L CB -0.112 41.954 42.059 0.011 0.000 0.896 14 L HN -0.023 nan 8.230 nan 0.000 0.432 15 K N -0.860 119.560 120.400 0.033 0.000 1.984 15 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 15 K C 2.334 178.961 176.600 0.045 0.000 1.046 15 K CA 1.620 57.936 56.287 0.048 0.000 0.934 15 K CB -0.395 32.122 32.500 0.028 0.000 0.717 15 K HN 0.088 nan 8.250 nan 0.000 0.438 16 S N 0.603 116.315 115.700 0.019 0.000 2.392 16 S HA -0.237 4.233 4.470 -0.000 0.000 0.232 16 S C 1.998 176.618 174.600 0.032 0.000 1.041 16 S CA 1.499 59.709 58.200 0.016 0.000 1.026 16 S CB -0.250 62.948 63.200 -0.004 0.000 0.845 16 S HN 0.400 nan 8.310 nan 0.000 0.465 17 A N 0.938 123.778 122.820 0.033 0.000 1.898 17 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 17 A C 2.438 180.135 177.584 0.188 0.000 1.181 17 A CA 1.667 53.753 52.037 0.081 0.000 0.620 17 A CB -1.258 17.728 19.000 -0.024 0.000 0.819 17 A HN 0.772 nan 8.150 nan 0.000 0.442 18 A N -0.507 122.433 122.820 0.201 0.000 2.015 18 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 18 A C 2.232 179.872 177.584 0.093 0.000 1.163 18 A CA 1.386 53.526 52.037 0.172 0.000 0.646 18 A CB -0.288 18.803 19.000 0.153 0.000 0.806 18 A HN 0.563 nan 8.150 nan 0.000 0.448 19 R N -0.943 119.601 120.500 0.074 0.000 2.064 19 R HA 0.068 4.408 4.340 -0.000 0.000 0.221 19 R C 2.502 178.827 176.300 0.043 0.000 1.136 19 R CA 1.243 57.372 56.100 0.047 0.000 0.980 19 R CB -0.352 29.969 30.300 0.035 0.000 0.876 19 R HN 0.430 nan 8.270 nan 0.000 0.437 20 S N 0.699 116.426 115.700 0.045 0.000 2.336 20 S HA -0.019 4.451 4.470 -0.000 0.000 0.214 20 S C 1.139 175.767 174.600 0.046 0.000 1.032 20 S CA 0.850 59.073 58.200 0.038 0.000 1.001 20 S CB -0.062 63.157 63.200 0.031 0.000 0.953 20 S HN 0.158 nan 8.310 nan 0.000 0.430 21 S N 0.213 115.952 115.700 0.066 0.000 2.640 21 S HA 0.412 4.882 4.470 -0.000 0.000 0.262 21 S C 1.613 176.256 174.600 0.072 0.000 1.232 21 S CA -0.106 58.139 58.200 0.074 0.000 0.988 21 S CB 0.392 63.654 63.200 0.103 0.000 1.034 21 S HN 0.512 nan 8.310 nan 0.000 0.569 22 G N -0.022 108.815 108.800 0.062 0.000 2.598 22 G HA2 0.191 4.151 3.960 -0.000 0.000 0.215 22 G HA3 0.191 4.151 3.960 -0.000 0.000 0.215 22 G C 0.693 175.604 174.900 0.018 0.000 1.131 22 G CA 0.183 45.302 45.100 0.033 0.000 0.785 22 G HN 0.836 nan 8.290 nan 0.000 0.539 23 G N -0.208 108.629 108.800 0.062 0.000 2.178 23 G HA2 0.385 4.345 3.960 -0.000 0.000 0.244 23 G HA3 0.385 4.345 3.960 -0.000 0.000 0.244 23 G C 0.785 175.655 174.900 -0.050 0.000 1.213 23 G CA 0.383 45.474 45.100 -0.015 0.000 0.912 23 G HN 0.582 nan 8.290 nan 0.000 0.474 24 A N 1.771 124.492 122.820 -0.165 0.000 2.456 24 A HA 0.345 4.665 4.320 -0.000 0.000 0.237 24 A C 2.042 179.531 177.584 -0.159 0.000 1.217 24 A CA 0.980 52.950 52.037 -0.112 0.000 0.962 24 A CB 0.248 19.190 19.000 -0.097 0.000 1.079 24 A HN 1.368 nan 8.150 nan 0.000 0.536 25 V N -4.150 115.564 119.914 -0.332 0.000 2.599 25 V HA -0.035 4.085 4.120 -0.000 0.000 0.245 25 V C 1.974 177.965 176.094 -0.172 0.000 1.046 25 V CA 1.038 63.132 62.300 -0.344 0.000 1.065 25 V CB -1.374 30.103 31.823 -0.576 0.000 0.703 25 V HN 0.624 nan 8.190 nan 0.000 0.464 26 W N 1.856 123.147 121.300 -0.015 0.000 2.335 26 W HA 0.025 4.685 4.660 -0.000 0.000 0.311 26 W C 2.690 179.197 176.519 -0.020 0.000 1.213 26 W CA 0.834 58.169 57.345 -0.017 0.000 1.274 26 W CB -0.827 28.627 29.460 -0.010 0.000 1.148 26 W HN 0.355 nan 8.180 nan 0.000 0.498 27 G N -0.393 108.529 108.800 0.203 0.000 2.443 27 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 27 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 27 G C 0.864 175.800 174.900 0.061 0.000 1.131 27 G CA 1.466 46.631 45.100 0.107 0.000 0.775 27 G HN 0.260 nan 8.290 nan 0.000 0.547 28 D N -0.488 119.934 120.400 0.036 0.000 2.137 28 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 28 D C 2.592 178.903 176.300 0.018 0.000 0.970 28 D CA 0.550 54.554 54.000 0.005 0.000 0.837 28 D CB 0.108 40.887 40.800 -0.035 0.000 0.981 28 D HN 0.107 nan 8.370 nan 0.000 0.475 29 V N 0.608 120.554 119.914 0.053 0.000 2.427 29 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 29 V C 2.443 178.554 176.094 0.027 0.000 1.051 29 V CA 1.549 63.880 62.300 0.052 0.000 1.048 29 V CB -0.672 31.238 31.823 0.144 0.000 0.666 29 V HN 0.296 nan 8.190 nan 0.000 0.456 30 A N -0.217 122.638 122.820 0.058 0.000 1.902 30 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 30 A C 2.174 179.768 177.584 0.017 0.000 1.181 30 A CA 1.926 53.983 52.037 0.034 0.000 0.623 30 A CB -0.461 18.570 19.000 0.052 0.000 0.818 30 A HN 0.612 nan 8.150 nan 0.000 0.443 31 E N -1.111 119.101 120.200 0.021 0.000 2.153 31 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 31 E C 2.254 178.865 176.600 0.018 0.000 0.988 31 E CA 1.197 57.608 56.400 0.019 0.000 0.811 31 E CB -0.094 29.616 29.700 0.016 0.000 0.746 31 E HN 0.455 nan 8.360 nan 0.000 0.466 32 R N 1.182 121.680 120.500 -0.003 0.000 2.119 32 R HA -0.024 4.316 4.340 -0.000 0.000 0.222 32 R C 1.929 178.204 176.300 -0.042 0.000 1.088 32 R CA 0.960 57.054 56.100 -0.010 0.000 0.984 32 R CB -0.414 29.862 30.300 -0.039 0.000 0.884 32 R HN 0.159 nan 8.270 nan 0.000 0.447 33 L N 0.099 121.254 121.223 -0.112 0.000 2.156 33 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 33 L C 2.006 178.956 176.870 0.133 0.000 1.095 33 L CA 1.347 56.084 54.840 -0.172 0.000 0.770 33 L CB -0.367 41.605 42.059 -0.144 0.000 0.914 33 L HN 0.279 nan 8.230 nan 0.000 0.439 34 E N 0.161 120.411 120.200 0.084 0.000 2.268 34 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 34 E C 0.531 177.196 176.600 0.107 0.000 0.995 34 E CA 0.538 56.989 56.400 0.085 0.000 0.836 34 E CB 0.184 29.912 29.700 0.048 0.000 0.763 34 E HN 0.431 nan 8.360 nan 0.000 0.491 35 K N 1.168 121.654 120.400 0.142 0.000 2.180 35 K HA 0.145 4.465 4.320 -0.000 0.000 0.251 35 K C -2.462 174.193 176.600 0.091 0.000 1.014 35 K CA -1.771 54.583 56.287 0.113 0.000 0.913 35 K CB -0.009 32.557 32.500 0.110 0.000 1.008 35 K HN -0.196 nan 8.250 nan 0.000 0.490 36 P HA -0.043 nan 4.420 nan 0.000 0.266 36 P C 0.013 177.116 177.300 -0.329 0.000 1.193 36 P CA 0.381 63.414 63.100 -0.111 0.000 0.770 36 P CB 0.459 32.120 31.700 -0.065 0.000 0.836 37 R N 2.497 122.723 120.500 -0.457 0.000 2.127 37 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 37 R C 2.246 178.326 176.300 -0.367 0.000 1.134 37 R CA 1.643 57.322 56.100 -0.702 0.000 0.975 37 R CB -0.376 29.710 30.300 -0.356 0.000 0.865 37 R HN 0.563 nan 8.270 nan 0.000 0.447 38 R N 0.335 120.725 120.500 -0.183 0.000 2.152 38 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 38 R C 1.739 178.020 176.300 -0.032 0.000 1.117 38 R CA 1.797 57.849 56.100 -0.081 0.000 0.981 38 R CB -0.814 29.456 30.300 -0.051 0.000 0.870 38 R HN 0.188 nan 8.270 nan 0.000 0.451 39 T N -2.322 112.219 114.554 -0.021 0.000 3.148 39 T HA 0.035 4.385 4.350 -0.000 0.000 0.253 39 T C 0.447 175.250 174.700 0.172 0.000 1.134 39 T CA -0.152 61.986 62.100 0.064 0.000 1.051 39 T CB -0.430 68.483 68.868 0.074 0.000 0.959 39 T HN 0.367 nan 8.240 nan 0.000 0.525 40 H N 0.927 119.994 119.070 -0.006 0.000 2.607 40 H HA 0.544 5.100 4.556 -0.000 0.000 0.367 40 H C 0.451 175.773 175.328 -0.010 0.000 1.181 40 H CA -0.772 55.271 56.048 -0.009 0.000 1.402 40 H CB 0.775 30.529 29.762 -0.013 0.000 1.474 40 H HN 0.379 nan 8.280 nan 0.000 0.596 41 A N 1.977 124.852 122.820 0.092 0.000 2.409 41 A HA 0.151 4.471 4.320 -0.000 0.000 0.262 41 A C -0.189 177.414 177.584 0.032 0.000 1.113 41 A CA -0.423 51.638 52.037 0.040 0.000 0.790 41 A CB 0.093 19.095 19.000 0.004 0.000 1.046 41 A HN 0.803 nan 8.150 nan 0.000 0.496 42 E N 1.995 122.213 120.200 0.030 0.000 2.593 42 E HA 0.391 4.741 4.350 -0.000 0.000 0.232 42 E C -1.342 175.273 176.600 0.025 0.000 1.026 42 E CA -0.349 56.065 56.400 0.023 0.000 0.772 42 E CB 1.570 31.286 29.700 0.026 0.000 1.310 42 E HN 0.388 nan 8.360 nan 0.000 0.413 43 V N 2.826 122.753 119.914 0.021 0.000 2.394 43 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 43 V C 0.328 176.448 176.094 0.043 0.000 1.031 43 V CA -1.007 61.314 62.300 0.035 0.000 0.881 43 V CB 1.228 33.074 31.823 0.039 0.000 0.982 43 V HN 0.555 nan 8.190 nan 0.000 0.451 44 N N 2.823 121.549 118.700 0.044 0.000 2.463 44 N HA 0.415 5.155 4.740 -0.000 0.000 0.270 44 N C 1.141 176.679 175.510 0.047 0.000 1.205 44 N CA -0.554 52.521 53.050 0.043 0.000 0.974 44 N CB 1.949 40.455 38.487 0.032 0.000 1.197 44 N HN 0.493 nan 8.380 nan 0.000 0.504 45 L N 0.605 121.855 121.223 0.046 0.000 2.079 45 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 45 L C 2.337 179.218 176.870 0.020 0.000 1.081 45 L CA 1.395 56.260 54.840 0.042 0.000 0.752 45 L CB -0.784 41.297 42.059 0.038 0.000 0.896 45 L HN 0.684 nan 8.230 nan 0.000 0.433 46 G N -0.311 108.493 108.800 0.006 0.000 2.485 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 46 G C 1.802 176.674 174.900 -0.046 0.000 1.115 46 G CA 0.655 45.743 45.100 -0.020 0.000 0.751 46 G HN 0.298 nan 8.290 nan 0.000 0.567 47 R N -0.349 120.144 120.500 -0.013 0.000 2.200 47 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 47 R C 2.264 178.581 176.300 0.029 0.000 1.033 47 R CA 0.198 56.294 56.100 -0.007 0.000 1.000 47 R CB -0.106 30.240 30.300 0.076 0.000 0.906 47 R HN 0.433 nan 8.270 nan 0.000 0.462 48 I N 0.227 120.821 120.570 0.040 0.000 2.480 48 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 48 I C 2.178 178.312 176.117 0.030 0.000 1.124 48 I CA 0.722 62.062 61.300 0.066 0.000 1.444 48 I CB -0.104 37.941 38.000 0.075 0.000 1.098 48 I HN 0.112 nan 8.210 nan 0.000 0.428 49 E N 1.707 121.902 120.200 -0.007 0.000 2.110 49 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 49 E C 2.242 178.799 176.600 -0.071 0.000 0.988 49 E CA 1.515 57.899 56.400 -0.027 0.000 0.804 49 E CB -0.180 29.502 29.700 -0.031 0.000 0.745 49 E HN 0.233 nan 8.360 nan 0.000 0.458 50 R N -1.486 118.913 120.500 -0.169 0.000 2.090 50 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 50 R C 1.509 177.618 176.300 -0.318 0.000 1.110 50 R CA 1.477 57.374 56.100 -0.338 0.000 0.973 50 R CB -0.118 29.803 30.300 -0.631 0.000 0.869 50 R HN 0.365 nan 8.270 nan 0.000 0.440 51 Y N -0.792 119.516 120.300 0.014 0.000 2.498 51 Y HA 0.386 4.936 4.550 -0.000 0.000 0.259 51 Y C 0.957 176.865 175.900 0.014 0.000 1.086 51 Y CA -0.459 57.649 58.100 0.012 0.000 1.287 51 Y CB 0.513 38.979 38.460 0.010 0.000 1.146 51 Y HN 0.074 nan 8.280 nan 0.000 0.523 52 A N 1.492 124.403 122.820 0.153 0.000 2.346 52 A HA 0.456 4.776 4.320 -0.000 0.000 0.252 52 A C -0.145 177.484 177.584 0.075 0.000 1.089 52 A CA -0.181 51.917 52.037 0.103 0.000 0.797 52 A CB 0.189 19.240 19.000 0.084 0.000 1.047 52 A HN 0.418 nan 8.150 nan 0.000 0.494 53 Q N 0.037 119.874 119.800 0.063 0.000 2.377 53 Q HA 0.492 4.832 4.340 -0.000 0.000 0.279 53 Q C -1.243 174.784 176.000 0.044 0.000 1.049 53 Q CA -0.816 55.016 55.803 0.049 0.000 0.825 53 Q CB 1.223 29.991 28.738 0.050 0.000 1.401 53 Q HN 0.695 nan 8.270 nan 0.000 0.404 54 E N 1.412 121.633 120.200 0.034 0.000 2.437 54 E HA -0.070 4.280 4.350 -0.000 0.000 0.263 54 E C -0.580 176.037 176.600 0.028 0.000 1.030 54 E CA 0.441 56.858 56.400 0.028 0.000 0.934 54 E CB 0.202 29.913 29.700 0.018 0.000 0.943 54 E HN 0.663 nan 8.360 nan 0.000 0.444 55 D N 1.664 122.077 120.400 0.022 0.000 2.772 55 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 55 D C -0.450 175.870 176.300 0.034 0.000 1.143 55 D CA 1.302 55.309 54.000 0.011 0.000 0.700 55 D CB -0.763 40.028 40.800 -0.014 0.000 1.076 55 D HN 0.543 nan 8.370 nan 0.000 0.430 56 E N 0.341 120.575 120.200 0.058 0.000 2.448 56 E HA 0.153 4.503 4.350 -0.000 0.000 0.288 56 E C -0.905 175.741 176.600 0.076 0.000 0.936 56 E CA -0.337 56.114 56.400 0.085 0.000 0.809 56 E CB 0.801 30.549 29.700 0.080 0.000 1.408 56 E HN -0.127 nan 8.360 nan 0.000 0.393 57 T N 2.300 116.906 114.554 0.087 0.000 2.871 57 T HA 0.041 4.391 4.350 -0.000 0.000 0.296 57 T C 0.266 175.019 174.700 0.089 0.000 0.998 57 T CA -0.016 62.142 62.100 0.097 0.000 1.162 57 T CB 0.607 69.552 68.868 0.128 0.000 0.947 57 T HN 0.180 nan 8.240 nan 0.000 0.536 58 V N 5.207 125.180 119.914 0.098 0.000 2.408 58 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 58 V C 0.357 176.516 176.094 0.107 0.000 1.047 58 V CA -0.528 61.827 62.300 0.092 0.000 0.937 58 V CB 1.093 32.976 31.823 0.100 0.000 0.999 58 V HN 0.657 nan 8.190 nan 0.000 0.472 59 V N 6.545 126.508 119.914 0.082 0.000 2.370 59 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 59 V C -0.040 176.086 176.094 0.054 0.000 1.029 59 V CA -0.369 61.990 62.300 0.099 0.000 0.870 59 V CB 1.887 33.776 31.823 0.110 0.000 0.984 59 V HN 0.619 nan 8.190 nan 0.000 0.451 60 V N 8.507 128.441 119.914 0.034 0.000 2.334 60 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 60 V C -1.766 174.301 176.094 -0.044 0.000 1.016 60 V CA -1.500 60.793 62.300 -0.013 0.000 0.832 60 V CB 1.969 33.766 31.823 -0.044 0.000 0.999 60 V HN 0.766 nan 8.190 nan 0.000 0.439 61 P HA 0.266 nan 4.420 nan 0.000 0.228 61 P C 0.422 177.634 177.300 -0.146 0.000 1.748 61 P CA 0.627 63.675 63.100 -0.088 0.000 0.909 61 P CB 0.525 32.184 31.700 -0.068 0.000 1.882 62 G N -0.024 108.698 108.800 -0.130 0.000 2.623 62 G HA2 0.178 4.138 3.960 -0.000 0.000 0.085 62 G HA3 0.178 4.138 3.960 -0.000 0.000 0.085 62 G C -1.628 173.200 174.900 -0.120 0.000 1.116 62 G CA -0.390 44.650 45.100 -0.101 0.000 1.200 62 G HN 0.240 nan 8.290 nan 0.000 0.556 63 K N -0.123 120.223 120.400 -0.090 0.000 2.426 63 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 63 K C -1.386 175.148 176.600 -0.110 0.000 0.941 63 K CA -0.584 55.619 56.287 -0.140 0.000 0.808 63 K CB 2.594 35.054 32.500 -0.066 0.000 1.265 63 K HN 0.287 nan 8.250 nan 0.000 0.432 64 V N 5.134 124.959 119.914 -0.149 0.000 2.427 64 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 64 V C -0.122 176.015 176.094 0.071 0.000 1.034 64 V CA -0.769 61.528 62.300 -0.005 0.000 0.893 64 V CB 1.133 33.012 31.823 0.094 0.000 0.982 64 V HN 0.640 nan 8.190 nan 0.000 0.452 65 L N 3.118 124.380 121.223 0.065 0.000 2.334 65 L HA 0.629 4.969 4.340 -0.000 0.000 0.270 65 L C 1.354 178.265 176.870 0.069 0.000 1.018 65 L CA -0.599 54.280 54.840 0.064 0.000 0.811 65 L CB 1.374 43.458 42.059 0.042 0.000 1.271 65 L HN 0.724 nan 8.230 nan 0.000 0.443 66 G N 0.180 109.015 108.800 0.058 0.000 3.379 66 G HA2 0.081 4.041 3.960 -0.000 0.000 0.253 66 G HA3 0.081 4.041 3.960 -0.000 0.000 0.253 66 G C 0.292 175.212 174.900 0.033 0.000 1.262 66 G CA -0.072 45.057 45.100 0.048 0.000 0.959 66 G HN 0.432 nan 8.290 nan 0.000 0.524 67 S N -0.119 115.599 115.700 0.030 0.000 2.584 67 S HA 0.655 5.125 4.470 -0.000 0.000 0.273 67 S C 0.840 175.449 174.600 0.016 0.000 1.311 67 S CA 0.561 58.773 58.200 0.020 0.000 1.034 67 S CB 1.160 64.371 63.200 0.018 0.000 0.939 67 S HN 1.299 nan 8.310 nan 0.000 0.513 68 G N 1.055 109.860 108.800 0.009 0.000 2.760 68 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.246 68 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.246 68 G C -0.993 173.909 174.900 0.004 0.000 1.359 68 G CA -0.533 44.569 45.100 0.003 0.000 0.861 68 G HN 0.886 nan 8.290 nan 0.000 0.541 69 V N 0.128 120.041 119.914 -0.003 0.000 2.581 69 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 69 V C 0.024 176.116 176.094 -0.002 0.000 1.041 69 V CA -0.546 61.753 62.300 -0.002 0.000 0.907 69 V CB 1.615 33.435 31.823 -0.005 0.000 0.994 69 V HN 1.194 nan 8.190 nan 0.000 0.442 70 L N 3.489 124.713 121.223 0.002 0.000 2.372 70 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 70 L C 0.388 177.258 176.870 0.001 0.000 0.988 70 L CA 0.628 55.471 54.840 0.004 0.000 0.833 70 L CB 1.791 43.859 42.059 0.014 0.000 1.236 70 L HN 0.717 nan 8.230 nan 0.000 0.410 71 Q N 2.322 122.122 119.800 -0.001 0.000 2.423 71 Q HA 0.236 4.576 4.340 -0.000 0.000 0.231 71 Q C -0.169 175.832 176.000 0.002 0.000 0.894 71 Q CA 0.075 55.877 55.803 -0.001 0.000 0.938 71 Q CB 0.551 29.286 28.738 -0.004 0.000 1.079 71 Q HN 0.545 nan 8.270 nan 0.000 0.552 72 K N 2.170 122.573 120.400 0.005 0.000 2.489 72 K HA -0.039 4.281 4.320 -0.000 0.000 0.278 72 K C -0.425 176.182 176.600 0.011 0.000 1.000 72 K CA 0.095 56.388 56.287 0.010 0.000 1.012 72 K CB 0.333 32.843 32.500 0.016 0.000 0.903 72 K HN -0.064 nan 8.250 nan 0.000 0.485 73 D N 3.732 124.138 120.400 0.010 0.000 2.558 73 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 73 D C -0.755 175.554 176.300 0.015 0.000 1.143 73 D CA -0.451 53.554 54.000 0.008 0.000 1.010 73 D CB -0.118 40.685 40.800 0.005 0.000 1.068 73 D HN 0.249 nan 8.370 nan 0.000 0.511 74 V N 0.041 119.968 119.914 0.022 0.000 2.919 74 V HA 0.659 4.779 4.120 -0.000 0.000 0.316 74 V C 0.366 176.482 176.094 0.038 0.000 1.077 74 V CA -0.845 61.476 62.300 0.035 0.000 0.977 74 V CB 1.824 33.676 31.823 0.047 0.000 1.039 74 V HN 0.147 nan 8.190 nan 0.000 0.441 75 T N 2.898 117.483 114.554 0.051 0.000 2.781 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.305 75 T C -0.221 174.539 174.700 0.100 0.000 1.001 75 T CA -0.093 62.043 62.100 0.060 0.000 0.950 75 T CB 0.686 69.590 68.868 0.061 0.000 0.955 75 T HN 0.639 nan 8.240 nan 0.000 0.471 76 V N 3.484 123.471 119.914 0.121 0.000 2.432 76 V HA 0.666 4.786 4.120 -0.000 0.000 0.275 76 V C 0.367 176.655 176.094 0.323 0.000 1.043 76 V CA -0.813 61.611 62.300 0.207 0.000 0.925 76 V CB 0.996 32.972 31.823 0.254 0.000 0.985 76 V HN 0.959 nan 8.190 nan 0.000 0.466 77 A N 4.559 127.543 122.820 0.274 0.000 2.304 77 A HA 0.940 5.260 4.320 -0.000 0.000 0.314 77 A C -0.083 177.574 177.584 0.123 0.000 1.187 77 A CA -0.115 52.087 52.037 0.275 0.000 0.810 77 A CB 1.188 20.319 19.000 0.218 0.000 1.183 77 A HN 1.288 nan 8.150 nan 0.000 0.487 78 A N 1.779 124.563 122.820 -0.061 0.000 2.566 78 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 78 A C 0.733 178.124 177.584 -0.322 0.000 1.112 78 A CA -0.192 51.630 52.037 -0.358 0.000 0.707 78 A CB 0.343 18.866 19.000 -0.797 0.000 1.302 78 A HN 1.095 nan 8.150 nan 0.000 0.409 79 V N 0.282 120.047 119.914 -0.249 0.000 2.343 79 V HA -0.033 4.087 4.120 -0.000 0.000 0.247 79 V C 0.730 176.726 176.094 -0.164 0.000 1.051 79 V CA 2.383 64.589 62.300 -0.157 0.000 1.036 79 V CB -0.531 31.220 31.823 -0.120 0.000 0.654 79 V HN 0.824 nan 8.190 nan 0.000 0.451 80 D N -2.931 117.292 120.400 -0.294 0.000 2.623 80 D HA 0.418 5.058 4.640 -0.000 0.000 0.241 80 D C -1.866 174.190 176.300 -0.407 0.000 1.241 80 D CA -0.440 53.441 54.000 -0.199 0.000 0.788 80 D CB 2.391 43.155 40.800 -0.060 0.000 1.413 80 D HN 0.025 nan 8.370 nan 0.000 0.429 81 F N 0.588 120.548 119.950 0.017 0.000 2.576 81 F HA 0.304 4.831 4.527 0.000 0.000 0.313 81 F C 0.924 176.734 175.800 0.016 0.000 1.078 81 F CA -0.744 57.266 58.000 0.017 0.000 0.921 81 F CB 1.947 40.956 39.000 0.015 0.000 1.232 81 F HN 0.113 nan 8.300 nan 0.000 0.459 82 S N 0.745 116.569 115.700 0.205 0.000 2.600 82 S HA 0.359 4.829 4.470 -0.000 0.000 0.265 82 S C 1.250 175.920 174.600 0.117 0.000 1.325 82 S CA -0.100 58.173 58.200 0.121 0.000 1.002 82 S CB 1.236 64.487 63.200 0.086 0.000 0.921 82 S HN 0.908 nan 8.310 nan 0.000 0.554 83 G N 1.038 109.882 108.800 0.073 0.000 2.446 83 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 83 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 83 G C 1.276 176.199 174.900 0.038 0.000 1.168 83 G CA 1.316 46.445 45.100 0.050 0.000 0.771 83 G HN 0.760 nan 8.290 nan 0.000 0.551 84 T N 1.515 116.093 114.554 0.039 0.000 2.777 84 T HA 0.082 4.432 4.350 -0.000 0.000 0.266 84 T C 2.833 177.555 174.700 0.036 0.000 1.040 84 T CA 1.431 63.549 62.100 0.030 0.000 1.141 84 T CB -0.393 68.492 68.868 0.029 0.000 0.868 84 T HN 0.384 nan 8.240 nan 0.000 0.444 85 A N 1.561 124.421 122.820 0.068 0.000 1.873 85 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 85 A C 2.184 179.797 177.584 0.048 0.000 1.193 85 A CA 2.213 54.307 52.037 0.096 0.000 0.629 85 A CB -0.801 18.310 19.000 0.185 0.000 0.826 85 A HN 0.610 nan 8.150 nan 0.000 0.447 86 E N -1.229 118.979 120.200 0.013 0.000 2.110 86 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 86 E C 1.967 178.501 176.600 -0.111 0.000 0.988 86 E CA 1.578 57.883 56.400 -0.160 0.000 0.804 86 E CB -0.148 29.443 29.700 -0.183 0.000 0.745 86 E HN 0.570 nan 8.360 nan 0.000 0.458 87 T N 0.502 115.027 114.554 -0.048 0.000 2.777 87 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 87 T C 1.635 176.316 174.700 -0.033 0.000 1.040 87 T CA 1.217 63.294 62.100 -0.038 0.000 1.141 87 T CB -0.041 68.816 68.868 -0.017 0.000 0.868 87 T HN 0.145 nan 8.240 nan 0.000 0.444 88 K N 0.484 120.873 120.400 -0.018 0.000 2.097 88 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 88 K C 2.203 178.791 176.600 -0.019 0.000 1.050 88 K CA 0.993 57.274 56.287 -0.010 0.000 0.938 88 K CB -0.243 32.260 32.500 0.006 0.000 0.718 88 K HN 0.333 nan 8.250 nan 0.000 0.442 89 I N 1.494 122.044 120.570 -0.033 0.000 2.202 89 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 89 I C 1.544 177.627 176.117 -0.057 0.000 1.091 89 I CA 1.205 62.480 61.300 -0.042 0.000 1.368 89 I CB -0.273 37.684 38.000 -0.072 0.000 1.058 89 I HN 0.099 nan 8.210 nan 0.000 0.410 90 D N 0.531 120.881 120.400 -0.082 0.000 2.311 90 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 90 D C 2.185 178.460 176.300 -0.043 0.000 0.972 90 D CA 0.942 54.900 54.000 -0.071 0.000 0.887 90 D CB -0.160 40.590 40.800 -0.083 0.000 0.915 90 D HN 0.467 nan 8.370 nan 0.000 0.497 91 Q N -0.289 119.491 119.800 -0.034 0.000 2.079 91 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 91 Q C 2.256 178.245 176.000 -0.017 0.000 0.974 91 Q CA 1.353 57.143 55.803 -0.022 0.000 0.840 91 Q CB 0.307 29.035 28.738 -0.017 0.000 0.898 91 Q HN 0.370 nan 8.270 nan 0.000 0.430 92 V N -5.196 114.708 119.914 -0.016 0.000 3.455 92 V HA 0.429 4.549 4.120 -0.000 0.000 0.250 92 V C 0.784 176.872 176.094 -0.010 0.000 1.230 92 V CA 0.707 63.001 62.300 -0.010 0.000 1.105 92 V CB 0.576 32.396 31.823 -0.005 0.000 0.850 92 V HN 0.226 nan 8.190 nan 0.000 0.461 93 G N -0.164 108.627 108.800 -0.015 0.000 3.187 93 G HA2 0.593 4.553 3.960 -0.000 0.000 0.175 93 G HA3 0.593 4.553 3.960 -0.000 0.000 0.175 93 G C -1.353 173.530 174.900 -0.028 0.000 1.112 93 G CA -0.054 45.038 45.100 -0.013 0.000 0.821 93 G HN 0.298 nan 8.290 nan 0.000 0.636 94 E N -0.338 119.844 120.200 -0.030 0.000 2.274 94 E HA 0.551 4.901 4.350 -0.000 0.000 0.269 94 E C -0.890 175.659 176.600 -0.085 0.000 0.891 94 E CA -0.858 55.509 56.400 -0.055 0.000 0.784 94 E CB 1.809 31.491 29.700 -0.031 0.000 1.225 94 E HN 0.657 nan 8.360 nan 0.000 0.412 95 A N 3.835 126.533 122.820 -0.203 0.000 2.309 95 A HA 0.535 4.855 4.320 -0.000 0.000 0.290 95 A C -0.676 176.723 177.584 -0.309 0.000 1.206 95 A CA -0.369 51.407 52.037 -0.436 0.000 0.850 95 A CB 0.798 19.263 19.000 -0.892 0.000 1.118 95 A HN 0.359 nan 8.150 nan 0.000 0.523 96 V N 2.464 122.348 119.914 -0.050 0.000 2.864 96 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 96 V C 0.630 176.904 176.094 0.299 0.000 1.073 96 V CA -0.189 62.162 62.300 0.085 0.000 0.956 96 V CB 2.399 34.271 31.823 0.081 0.000 1.023 96 V HN 1.128 nan 8.190 nan 0.000 0.435 97 S N 3.376 119.200 115.700 0.206 0.000 2.601 97 S HA 0.280 4.750 4.470 -0.000 0.000 0.271 97 S C 0.783 175.431 174.600 0.079 0.000 1.305 97 S CA -0.313 58.002 58.200 0.192 0.000 1.022 97 S CB 1.071 64.335 63.200 0.106 0.000 0.940 97 S HN 0.537 nan 8.310 nan 0.000 0.525 98 L N 1.708 122.945 121.223 0.023 0.000 2.191 98 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 98 L C 2.253 179.024 176.870 -0.166 0.000 1.103 98 L CA 1.784 56.588 54.840 -0.060 0.000 0.769 98 L CB -0.943 41.076 42.059 -0.066 0.000 0.908 98 L HN 0.839 nan 8.230 nan 0.000 0.438 99 E N -1.441 118.694 120.200 -0.110 0.000 2.158 99 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 99 E C 2.161 178.686 176.600 -0.125 0.000 0.982 99 E CA 0.724 57.044 56.400 -0.134 0.000 0.823 99 E CB -0.066 29.587 29.700 -0.079 0.000 0.766 99 E HN 0.545 nan 8.360 nan 0.000 0.468 100 Q N 0.139 119.897 119.800 -0.070 0.000 2.049 100 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 100 Q C 2.289 178.250 176.000 -0.065 0.000 0.971 100 Q CA 1.213 56.989 55.803 -0.045 0.000 0.833 100 Q CB -0.203 28.534 28.738 -0.002 0.000 0.896 100 Q HN 0.301 nan 8.270 nan 0.000 0.434 101 A N 1.228 124.007 122.820 -0.068 0.000 1.884 101 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 101 A C 2.059 179.528 177.584 -0.191 0.000 1.197 101 A CA 1.667 53.675 52.037 -0.048 0.000 0.637 101 A CB -0.944 18.061 19.000 0.009 0.000 0.827 101 A HN 0.362 nan 8.150 nan 0.000 0.450 102 I N -0.851 119.415 120.570 -0.507 0.000 2.208 102 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 102 I C 2.604 178.571 176.117 -0.250 0.000 1.097 102 I CA 1.866 62.780 61.300 -0.643 0.000 1.363 102 I CB -0.384 37.179 38.000 -0.727 0.000 1.051 102 I HN 0.567 nan 8.210 nan 0.000 0.413 103 E N 1.115 121.219 120.200 -0.161 0.000 2.072 103 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 103 E C 1.848 178.433 176.600 -0.024 0.000 0.985 103 E CA 1.250 57.604 56.400 -0.077 0.000 0.801 103 E CB 0.135 29.798 29.700 -0.061 0.000 0.750 103 E HN 0.455 nan 8.360 nan 0.000 0.452 104 N N 0.683 119.379 118.700 -0.007 0.000 2.207 104 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 104 N C 0.557 176.113 175.510 0.076 0.000 1.020 104 N CA 0.796 53.865 53.050 0.032 0.000 0.858 104 N CB -0.114 38.396 38.487 0.039 0.000 0.991 104 N HN 0.041 nan 8.380 nan 0.000 0.427 105 N N 1.044 119.820 118.700 0.127 0.000 2.886 105 N HA 0.204 4.944 4.740 -0.000 0.000 0.285 105 N C -2.134 173.590 175.510 0.356 0.000 1.706 105 N CA -1.996 51.193 53.050 0.232 0.000 0.904 105 N CB 0.936 39.607 38.487 0.306 0.000 1.224 105 N HN -0.033 nan 8.380 nan 0.000 0.488 106 P HA -0.078 nan 4.420 nan 0.000 0.222 106 P C 0.240 177.769 177.300 0.381 0.000 1.147 106 P CA 1.053 64.305 63.100 0.254 0.000 0.790 106 P CB 0.587 32.353 31.700 0.110 0.000 0.780 107 E N -0.541 119.817 120.200 0.263 0.000 2.489 107 E HA 0.223 4.573 4.350 -0.000 0.000 0.193 107 E C 1.279 177.915 176.600 0.060 0.000 1.057 107 E CA 0.412 56.902 56.400 0.150 0.000 0.866 107 E CB -1.047 28.706 29.700 0.088 0.000 0.916 107 E HN 0.193 nan 8.360 nan 0.000 0.500 108 G N 1.751 110.636 108.800 0.141 0.000 2.393 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.299 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.299 108 G C 0.130 174.890 174.900 -0.234 0.000 0.990 108 G CA 0.604 45.514 45.100 -0.316 0.000 1.118 108 G HN 0.339 nan 8.290 nan 0.000 0.513 109 S N -0.175 115.502 115.700 -0.040 0.000 2.617 109 S HA 0.632 5.102 4.470 -0.000 0.000 0.283 109 S C 0.458 175.088 174.600 0.050 0.000 1.189 109 S CA -0.264 57.915 58.200 -0.035 0.000 1.036 109 S CB 1.147 64.388 63.200 0.068 0.000 1.014 109 S HN 0.874 nan 8.310 nan 0.000 0.522 110 H N -1.318 117.723 119.070 -0.049 0.000 2.702 110 H HA -0.113 4.443 4.556 0.000 0.000 0.328 110 H C -0.849 174.459 175.328 -0.032 0.000 1.111 110 H CA 0.793 56.823 56.048 -0.030 0.000 1.109 110 H CB -1.489 28.270 29.762 -0.005 0.000 1.606 110 H HN 0.642 nan 8.280 nan 0.000 0.399 111 V N 1.853 121.750 119.914 -0.027 0.000 2.777 111 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 111 V C -0.630 175.424 176.094 -0.066 0.000 1.112 111 V CA -0.917 61.359 62.300 -0.040 0.000 0.917 111 V CB 2.418 34.171 31.823 -0.118 0.000 1.018 111 V HN 0.482 nan 8.190 nan 0.000 0.426 112 R N 5.095 125.582 120.500 -0.023 0.000 2.265 112 R HA 0.697 5.037 4.340 -0.000 0.000 0.328 112 R C -1.386 174.902 176.300 -0.020 0.000 0.969 112 R CA -0.263 55.822 56.100 -0.025 0.000 0.832 112 R CB 1.608 31.912 30.300 0.007 0.000 1.139 112 R HN 0.575 nan 8.270 nan 0.000 0.457 113 V N 6.403 126.290 119.914 -0.046 0.000 2.555 113 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 113 V C 0.193 176.274 176.094 -0.021 0.000 1.044 113 V CA -0.200 62.079 62.300 -0.034 0.000 1.026 113 V CB 0.983 32.773 31.823 -0.055 0.000 0.981 113 V HN 0.626 nan 8.190 nan 0.000 0.480 114 I N 5.954 126.526 120.570 0.004 0.000 2.533 114 I HA 0.640 4.810 4.170 -0.000 0.000 0.290 114 I C -0.013 176.116 176.117 0.021 0.000 1.056 114 I CA -0.446 60.867 61.300 0.022 0.000 1.057 114 I CB 2.005 40.045 38.000 0.067 0.000 1.240 114 I HN 0.825 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.513 120.500 0.022 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.114 56.100 0.023 0.000 0.921 115 R CB 0.000 30.304 30.300 0.007 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535