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 1yi2_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 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 K N 0.902 121.308 120.400 0.010 0.000 2.202 2 K HA 0.462 4.782 4.320 -0.000 0.000 0.264 2 K C 0.901 177.506 176.600 0.008 0.000 1.010 2 K CA -0.195 56.099 56.287 0.012 0.000 0.940 2 K CB 0.970 33.485 32.500 0.024 0.000 0.983 2 K HN 0.352 nan 8.250 nan 0.000 0.475 3 T N 0.300 114.858 114.554 0.006 0.000 3.042 3 T HA -0.039 4.311 4.350 -0.000 0.000 0.245 3 T C 0.613 175.317 174.700 0.006 0.000 1.029 3 T CA 0.153 62.255 62.100 0.004 0.000 1.120 3 T CB -0.006 68.862 68.868 0.000 0.000 0.917 3 T HN 0.431 nan 8.240 nan 0.000 0.467 4 N N 2.442 121.147 118.700 0.009 0.000 2.452 4 N HA 0.064 4.804 4.740 -0.000 0.000 0.266 4 N C -2.163 173.351 175.510 0.008 0.000 1.209 4 N CA -1.513 51.543 53.050 0.009 0.000 0.929 4 N CB 1.609 40.104 38.487 0.014 0.000 1.063 4 N HN 0.044 nan 8.380 nan 0.000 0.472 5 P HA -0.002 nan 4.420 nan 0.000 0.221 5 P C 0.881 178.181 177.300 0.000 0.000 1.150 5 P CA 1.059 64.161 63.100 0.002 0.000 0.800 5 P CB 0.407 32.108 31.700 0.001 0.000 0.787 6 R N -0.755 119.745 120.500 0.001 0.000 2.055 6 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 6 R C 2.161 178.458 176.300 -0.004 0.000 1.135 6 R CA 0.880 56.979 56.100 -0.002 0.000 0.959 6 R CB -1.542 28.758 30.300 0.000 0.000 0.854 6 R HN 0.149 nan 8.270 nan 0.000 0.431 7 L N 1.157 122.382 121.223 0.004 0.000 2.079 7 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 7 L C 2.345 179.217 176.870 0.003 0.000 1.081 7 L CA 1.765 56.608 54.840 0.006 0.000 0.752 7 L CB -0.635 41.440 42.059 0.027 0.000 0.896 7 L HN 0.059 nan 8.230 nan 0.000 0.433 8 S N -1.307 114.396 115.700 0.005 0.000 2.348 8 S HA -0.193 4.276 4.470 -0.000 0.000 0.221 8 S C 2.083 176.680 174.600 -0.006 0.000 1.033 8 S CA 1.679 59.881 58.200 0.003 0.000 1.010 8 S CB -0.381 62.821 63.200 0.004 0.000 0.891 8 S HN 0.678 nan 8.310 nan 0.000 0.442 9 S N 1.424 117.118 115.700 -0.010 0.000 2.383 9 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 9 S C 1.719 176.302 174.600 -0.029 0.000 1.026 9 S CA 1.130 59.320 58.200 -0.018 0.000 0.981 9 S CB -0.541 62.648 63.200 -0.018 0.000 0.818 9 S HN 0.482 nan 8.310 nan 0.000 0.472 10 L N 2.264 123.467 121.223 -0.033 0.000 2.012 10 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 10 L C 1.870 178.707 176.870 -0.055 0.000 1.073 10 L CA 1.684 56.492 54.840 -0.054 0.000 0.748 10 L CB -0.714 41.314 42.059 -0.051 0.000 0.891 10 L HN 0.292 nan 8.230 nan 0.000 0.431 11 I N -0.309 120.241 120.570 -0.033 0.000 2.286 11 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 11 I C 2.545 178.651 176.117 -0.017 0.000 1.115 11 I CA 1.206 62.493 61.300 -0.022 0.000 1.392 11 I CB -0.624 37.373 38.000 -0.006 0.000 1.065 11 I HN 0.412 nan 8.210 nan 0.000 0.418 12 A N 0.261 123.070 122.820 -0.018 0.000 1.969 12 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 12 A C 1.921 179.491 177.584 -0.024 0.000 1.169 12 A CA 1.696 53.725 52.037 -0.014 0.000 0.635 12 A CB -0.411 18.582 19.000 -0.012 0.000 0.810 12 A HN 0.336 nan 8.150 nan 0.000 0.445 13 D N 0.087 120.460 120.400 -0.045 0.000 2.123 13 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 13 D C 1.926 178.172 176.300 -0.089 0.000 0.976 13 D CA 0.796 54.754 54.000 -0.069 0.000 0.831 13 D CB -0.322 40.421 40.800 -0.096 0.000 0.974 13 D HN 0.419 nan 8.370 nan 0.000 0.469 14 L N 0.673 121.840 121.223 -0.093 0.000 2.127 14 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 14 L C 2.348 179.239 176.870 0.036 0.000 1.089 14 L CA 1.217 56.013 54.840 -0.073 0.000 0.757 14 L CB -0.118 41.924 42.059 -0.028 0.000 0.899 14 L HN -0.009 nan 8.230 nan 0.000 0.434 15 K N -0.916 119.499 120.400 0.024 0.000 1.991 15 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 15 K C 2.312 178.939 176.600 0.045 0.000 1.045 15 K CA 1.436 57.749 56.287 0.044 0.000 0.937 15 K CB -0.418 32.097 32.500 0.026 0.000 0.720 15 K HN 0.041 nan 8.250 nan 0.000 0.438 16 S N 0.673 116.385 115.700 0.020 0.000 2.400 16 S HA -0.268 4.202 4.470 -0.000 0.000 0.234 16 S C 1.969 176.592 174.600 0.038 0.000 1.049 16 S CA 1.579 59.790 58.200 0.019 0.000 1.039 16 S CB -0.269 62.931 63.200 -0.000 0.000 0.856 16 S HN 0.411 nan 8.310 nan 0.000 0.465 17 A N 1.051 123.899 122.820 0.047 0.000 1.872 17 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 17 A C 2.498 180.194 177.584 0.187 0.000 1.187 17 A CA 1.666 53.767 52.037 0.107 0.000 0.614 17 A CB -1.432 17.607 19.000 0.064 0.000 0.826 17 A HN 0.777 nan 8.150 nan 0.000 0.442 18 A N -0.157 122.788 122.820 0.207 0.000 1.940 18 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 18 A C 2.260 179.898 177.584 0.090 0.000 1.176 18 A CA 1.776 53.912 52.037 0.165 0.000 0.631 18 A CB -0.400 18.687 19.000 0.145 0.000 0.814 18 A HN 0.581 nan 8.150 nan 0.000 0.446 19 R N -0.659 119.884 120.500 0.072 0.000 2.052 19 R HA 0.013 4.353 4.340 -0.000 0.000 0.226 19 R C 2.620 178.946 176.300 0.043 0.000 1.145 19 R CA 1.383 57.510 56.100 0.046 0.000 0.952 19 R CB -0.462 29.859 30.300 0.035 0.000 0.847 19 R HN 0.479 nan 8.270 nan 0.000 0.431 20 S N 0.821 116.549 115.700 0.047 0.000 2.361 20 S HA -0.079 4.391 4.470 -0.000 0.000 0.214 20 S C 1.264 175.893 174.600 0.048 0.000 1.034 20 S CA 1.087 59.311 58.200 0.041 0.000 1.025 20 S CB -0.223 63.000 63.200 0.038 0.000 0.996 20 S HN 0.214 nan 8.310 nan 0.000 0.422 21 S N 0.448 116.190 115.700 0.070 0.000 2.618 21 S HA 0.356 4.825 4.470 -0.000 0.000 0.254 21 S C 1.506 176.141 174.600 0.059 0.000 1.284 21 S CA 0.041 58.286 58.200 0.075 0.000 0.975 21 S CB -0.156 63.117 63.200 0.121 0.000 1.022 21 S HN 0.585 nan 8.310 nan 0.000 0.571 22 G N -0.575 108.251 108.800 0.044 0.000 3.088 22 G HA2 0.397 4.357 3.960 -0.000 0.000 0.217 22 G HA3 0.397 4.357 3.960 -0.000 0.000 0.217 22 G C 0.557 175.446 174.900 -0.020 0.000 1.159 22 G CA -0.011 45.094 45.100 0.010 0.000 0.760 22 G HN 0.803 nan 8.290 nan 0.000 0.550 23 G N -0.365 108.433 108.800 -0.004 0.000 2.391 23 G HA2 0.411 4.371 3.960 -0.000 0.000 0.234 23 G HA3 0.411 4.371 3.960 -0.000 0.000 0.234 23 G C 0.814 175.652 174.900 -0.103 0.000 1.284 23 G CA 0.438 45.461 45.100 -0.129 0.000 0.873 23 G HN 0.470 nan 8.290 nan 0.000 0.549 24 A N 1.400 124.105 122.820 -0.193 0.000 2.066 24 A HA 0.267 4.587 4.320 -0.000 0.000 0.198 24 A C 2.334 179.834 177.584 -0.139 0.000 1.405 24 A CA 1.162 53.129 52.037 -0.116 0.000 0.973 24 A CB -0.191 18.744 19.000 -0.107 0.000 1.026 24 A HN 1.323 nan 8.150 nan 0.000 0.474 25 V N -3.030 116.702 119.914 -0.304 0.000 2.343 25 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 25 V C 2.146 178.207 176.094 -0.055 0.000 1.051 25 V CA 1.710 63.834 62.300 -0.293 0.000 1.036 25 V CB -1.679 29.797 31.823 -0.578 0.000 0.654 25 V HN 0.687 nan 8.190 nan 0.000 0.451 26 W N 1.449 122.739 121.300 -0.017 0.000 2.338 26 W HA 0.025 4.685 4.660 -0.000 0.000 0.304 26 W C 2.673 179.179 176.519 -0.021 0.000 1.212 26 W CA 0.502 57.837 57.345 -0.017 0.000 1.264 26 W CB -0.659 28.795 29.460 -0.011 0.000 1.142 26 W HN 0.383 nan 8.180 nan 0.000 0.512 27 G N -0.531 108.392 108.800 0.204 0.000 2.484 27 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 27 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 27 G C 0.834 175.774 174.900 0.067 0.000 1.130 27 G CA 1.251 46.416 45.100 0.108 0.000 0.784 27 G HN 0.163 nan 8.290 nan 0.000 0.543 28 D N -0.216 120.215 120.400 0.052 0.000 2.123 28 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 28 D C 2.652 178.970 176.300 0.031 0.000 0.976 28 D CA 0.487 54.499 54.000 0.020 0.000 0.831 28 D CB 0.108 40.900 40.800 -0.014 0.000 0.974 28 D HN 0.104 nan 8.370 nan 0.000 0.469 29 V N 0.579 120.537 119.914 0.073 0.000 2.515 29 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 29 V C 2.376 178.483 176.094 0.020 0.000 1.058 29 V CA 1.511 63.846 62.300 0.059 0.000 1.064 29 V CB -0.629 31.285 31.823 0.152 0.000 0.675 29 V HN 0.245 nan 8.190 nan 0.000 0.461 30 A N -0.138 122.712 122.820 0.049 0.000 1.902 30 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 30 A C 2.176 179.766 177.584 0.010 0.000 1.181 30 A CA 1.820 53.871 52.037 0.023 0.000 0.623 30 A CB -0.424 18.601 19.000 0.041 0.000 0.818 30 A HN 0.585 nan 8.150 nan 0.000 0.443 31 E N -1.102 119.108 120.200 0.016 0.000 2.150 31 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 31 E C 2.240 178.847 176.600 0.012 0.000 0.985 31 E CA 1.076 57.486 56.400 0.015 0.000 0.814 31 E CB -0.034 29.675 29.700 0.015 0.000 0.752 31 E HN 0.440 nan 8.360 nan 0.000 0.466 32 R N 0.994 121.487 120.500 -0.012 0.000 2.093 32 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 32 R C 1.852 178.105 176.300 -0.079 0.000 1.101 32 R CA 1.074 57.159 56.100 -0.025 0.000 0.979 32 R CB -0.485 29.782 30.300 -0.055 0.000 0.877 32 R HN 0.167 nan 8.270 nan 0.000 0.441 33 L N 0.179 121.302 121.223 -0.166 0.000 2.141 33 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 33 L C 2.148 179.087 176.870 0.116 0.000 1.094 33 L CA 1.379 56.063 54.840 -0.260 0.000 0.763 33 L CB -0.387 41.558 42.059 -0.190 0.000 0.908 33 L HN 0.281 nan 8.230 nan 0.000 0.437 34 E N 0.138 120.383 120.200 0.075 0.000 2.204 34 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 34 E C 0.646 177.314 176.600 0.115 0.000 0.989 34 E CA 0.591 57.042 56.400 0.086 0.000 0.824 34 E CB 0.247 29.974 29.700 0.046 0.000 0.756 34 E HN 0.401 nan 8.360 nan 0.000 0.477 35 K N 0.921 121.410 120.400 0.150 0.000 2.149 35 K HA 0.133 4.453 4.320 -0.000 0.000 0.245 35 K C -2.466 174.196 176.600 0.105 0.000 1.024 35 K CA -1.712 54.647 56.287 0.120 0.000 0.899 35 K CB -0.004 32.563 32.500 0.112 0.000 1.038 35 K HN -0.181 nan 8.250 nan 0.000 0.496 36 P HA -0.030 nan 4.420 nan 0.000 0.266 36 P C -0.070 177.021 177.300 -0.348 0.000 1.193 36 P CA 0.380 63.410 63.100 -0.116 0.000 0.770 36 P CB 0.475 32.135 31.700 -0.067 0.000 0.836 37 R N 2.552 122.756 120.500 -0.494 0.000 2.105 37 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 37 R C 2.270 178.348 176.300 -0.370 0.000 1.135 37 R CA 1.632 57.283 56.100 -0.748 0.000 0.967 37 R CB -0.385 29.691 30.300 -0.374 0.000 0.861 37 R HN 0.561 nan 8.270 nan 0.000 0.442 38 R N 0.394 120.782 120.500 -0.188 0.000 2.159 38 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 38 R C 1.833 178.111 176.300 -0.036 0.000 1.131 38 R CA 1.849 57.898 56.100 -0.084 0.000 0.982 38 R CB -0.838 29.430 30.300 -0.054 0.000 0.868 38 R HN 0.222 nan 8.270 nan 0.000 0.453 39 T N -2.379 112.161 114.554 -0.024 0.000 3.067 39 T HA 0.001 4.351 4.350 -0.000 0.000 0.261 39 T C 0.667 175.456 174.700 0.148 0.000 1.110 39 T CA -0.063 62.070 62.100 0.055 0.000 1.113 39 T CB -0.470 68.438 68.868 0.068 0.000 0.917 39 T HN 0.370 nan 8.240 nan 0.000 0.499 40 H N 1.330 120.394 119.070 -0.010 0.000 2.895 40 H HA 0.434 4.990 4.556 -0.000 0.000 0.371 40 H C 0.607 175.925 175.328 -0.017 0.000 1.219 40 H CA -0.436 55.603 56.048 -0.014 0.000 1.431 40 H CB 0.425 30.177 29.762 -0.018 0.000 1.414 40 H HN 0.446 nan 8.280 nan 0.000 0.617 41 A N 1.872 124.743 122.820 0.085 0.000 2.363 41 A HA 0.201 4.521 4.320 -0.000 0.000 0.270 41 A C -0.231 177.365 177.584 0.020 0.000 1.121 41 A CA -0.519 51.536 52.037 0.030 0.000 0.800 41 A CB 0.265 19.261 19.000 -0.007 0.000 1.052 41 A HN 0.797 nan 8.150 nan 0.000 0.493 42 E N 1.698 121.908 120.200 0.017 0.000 2.402 42 E HA 0.428 4.778 4.350 -0.000 0.000 0.244 42 E C -1.392 175.215 176.600 0.012 0.000 0.945 42 E CA -0.385 56.021 56.400 0.010 0.000 0.774 42 E CB 1.710 31.420 29.700 0.017 0.000 1.296 42 E HN 0.389 nan 8.360 nan 0.000 0.414 43 V N 2.507 122.424 119.914 0.005 0.000 2.513 43 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 43 V C 0.192 176.305 176.094 0.032 0.000 1.035 43 V CA -1.087 61.226 62.300 0.022 0.000 0.889 43 V CB 1.595 33.432 31.823 0.023 0.000 0.988 43 V HN 0.560 nan 8.190 nan 0.000 0.440 44 N N 2.342 121.067 118.700 0.042 0.000 2.489 44 N HA 0.469 5.209 4.740 -0.000 0.000 0.284 44 N C 1.111 176.654 175.510 0.055 0.000 1.158 44 N CA -0.617 52.460 53.050 0.046 0.000 0.965 44 N CB 2.191 40.702 38.487 0.039 0.000 1.195 44 N HN 0.511 nan 8.380 nan 0.000 0.506 45 L N 0.710 121.966 121.223 0.056 0.000 2.043 45 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 45 L C 2.382 179.277 176.870 0.042 0.000 1.075 45 L CA 1.649 56.523 54.840 0.056 0.000 0.752 45 L CB -0.868 41.222 42.059 0.051 0.000 0.891 45 L HN 0.694 nan 8.230 nan 0.000 0.432 46 G N -0.287 108.531 108.800 0.031 0.000 2.517 46 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.222 46 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.222 46 G C 1.802 176.709 174.900 0.012 0.000 1.109 46 G CA 1.001 46.110 45.100 0.014 0.000 0.746 46 G HN 0.333 nan 8.290 nan 0.000 0.576 47 R N -0.229 120.300 120.500 0.050 0.000 2.127 47 R HA 0.191 4.531 4.340 -0.000 0.000 0.217 47 R C 2.486 178.862 176.300 0.127 0.000 1.074 47 R CA 0.432 56.592 56.100 0.100 0.000 0.991 47 R CB -0.181 30.204 30.300 0.141 0.000 0.895 47 R HN 0.425 nan 8.270 nan 0.000 0.450 48 I N 0.825 121.453 120.570 0.097 0.000 2.252 48 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 48 I C 2.285 178.441 176.117 0.064 0.000 1.102 48 I CA 1.161 62.522 61.300 0.101 0.000 1.385 48 I CB -0.268 37.786 38.000 0.090 0.000 1.064 48 I HN 0.204 nan 8.210 nan 0.000 0.414 49 E N 1.610 121.826 120.200 0.026 0.000 2.118 49 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 49 E C 2.243 178.807 176.600 -0.060 0.000 0.992 49 E CA 1.519 57.915 56.400 -0.007 0.000 0.804 49 E CB -0.207 29.485 29.700 -0.014 0.000 0.741 49 E HN 0.247 nan 8.360 nan 0.000 0.458 50 R N -1.448 118.971 120.500 -0.136 0.000 2.090 50 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 50 R C 0.966 177.006 176.300 -0.434 0.000 1.110 50 R CA 1.424 57.306 56.100 -0.362 0.000 0.973 50 R CB -0.045 29.883 30.300 -0.620 0.000 0.869 50 R HN 0.332 nan 8.270 nan 0.000 0.440 51 Y N -1.240 119.068 120.300 0.014 0.000 2.557 51 Y HA 0.446 4.996 4.550 -0.000 0.000 0.247 51 Y C 0.260 176.169 175.900 0.015 0.000 1.164 51 Y CA -0.486 57.621 58.100 0.013 0.000 1.218 51 Y CB 0.933 39.399 38.460 0.010 0.000 1.210 51 Y HN 0.038 nan 8.280 nan 0.000 0.529 52 A N 1.402 124.299 122.820 0.129 0.000 2.282 52 A HA 0.701 5.021 4.320 -0.000 0.000 0.319 52 A C -0.316 177.307 177.584 0.065 0.000 1.121 52 A CA -0.491 51.603 52.037 0.095 0.000 0.836 52 A CB 0.668 19.716 19.000 0.081 0.000 1.146 52 A HN 0.379 nan 8.150 nan 0.000 0.494 53 Q N 0.808 120.643 119.800 0.059 0.000 2.359 53 Q HA 0.534 4.873 4.340 -0.000 0.000 0.274 53 Q C -1.076 174.948 176.000 0.039 0.000 1.074 53 Q CA -0.726 55.103 55.803 0.044 0.000 0.810 53 Q CB 1.446 30.211 28.738 0.046 0.000 1.342 53 Q HN 0.678 nan 8.270 nan 0.000 0.427 54 E N 1.560 121.777 120.200 0.028 0.000 2.467 54 E HA -0.108 4.242 4.350 -0.000 0.000 0.264 54 E C -0.506 176.104 176.600 0.017 0.000 1.020 54 E CA 0.776 57.189 56.400 0.021 0.000 0.945 54 E CB 0.255 29.962 29.700 0.012 0.000 0.942 54 E HN 0.684 nan 8.360 nan 0.000 0.449 55 D N 1.727 122.133 120.400 0.011 0.000 2.945 55 D HA -0.203 4.437 4.640 -0.000 0.000 0.225 55 D C -0.441 175.867 176.300 0.012 0.000 1.158 55 D CA 1.203 55.199 54.000 -0.008 0.000 0.805 55 D CB -0.694 40.083 40.800 -0.037 0.000 1.098 55 D HN 0.539 nan 8.370 nan 0.000 0.426 56 E N 0.513 120.741 120.200 0.046 0.000 2.432 56 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 56 E C -0.897 175.748 176.600 0.074 0.000 0.937 56 E CA -0.334 56.113 56.400 0.079 0.000 0.812 56 E CB 0.850 30.597 29.700 0.079 0.000 1.377 56 E HN -0.150 nan 8.360 nan 0.000 0.399 57 T N 2.533 117.139 114.554 0.085 0.000 2.871 57 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 57 T C 0.232 174.986 174.700 0.090 0.000 0.998 57 T CA 0.009 62.166 62.100 0.096 0.000 1.162 57 T CB 0.498 69.441 68.868 0.125 0.000 0.947 57 T HN 0.186 nan 8.240 nan 0.000 0.536 58 V N 5.450 125.422 119.914 0.097 0.000 2.427 58 V HA 0.164 4.284 4.120 -0.000 0.000 0.268 58 V C 0.358 176.513 176.094 0.102 0.000 1.046 58 V CA -0.406 61.947 62.300 0.089 0.000 0.970 58 V CB 1.111 32.992 31.823 0.095 0.000 1.001 58 V HN 0.647 nan 8.190 nan 0.000 0.476 59 V N 6.736 126.699 119.914 0.081 0.000 2.328 59 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 59 V C -0.020 176.106 176.094 0.053 0.000 1.021 59 V CA -0.423 61.939 62.300 0.103 0.000 0.838 59 V CB 1.809 33.711 31.823 0.132 0.000 0.999 59 V HN 0.616 nan 8.190 nan 0.000 0.447 60 V N 8.794 128.723 119.914 0.026 0.000 2.348 60 V HA 0.307 4.427 4.120 -0.000 0.000 0.270 60 V C -1.556 174.511 176.094 -0.045 0.000 1.037 60 V CA -1.414 60.871 62.300 -0.024 0.000 0.872 60 V CB 1.773 33.555 31.823 -0.069 0.000 1.002 60 V HN 0.748 nan 8.190 nan 0.000 0.464 61 P HA 0.264 nan 4.420 nan 0.000 0.226 61 P C 0.405 177.625 177.300 -0.133 0.000 1.758 61 P CA 0.563 63.618 63.100 -0.076 0.000 0.896 61 P CB 0.554 32.219 31.700 -0.059 0.000 1.784 62 G N -0.055 108.673 108.800 -0.121 0.000 2.818 62 G HA2 0.231 4.191 3.960 -0.000 0.000 0.109 62 G HA3 0.231 4.191 3.960 -0.000 0.000 0.109 62 G C -1.578 173.247 174.900 -0.125 0.000 1.206 62 G CA -0.371 44.669 45.100 -0.099 0.000 1.243 62 G HN 0.210 nan 8.290 nan 0.000 0.609 63 K N 0.084 120.422 120.400 -0.103 0.000 2.422 63 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 63 K C -1.290 175.225 176.600 -0.142 0.000 0.933 63 K CA -0.562 55.630 56.287 -0.158 0.000 0.798 63 K CB 2.528 34.983 32.500 -0.076 0.000 1.238 63 K HN 0.272 nan 8.250 nan 0.000 0.428 64 V N 5.319 125.101 119.914 -0.220 0.000 2.439 64 V HA 0.389 4.509 4.120 -0.000 0.000 0.282 64 V C -0.018 176.093 176.094 0.029 0.000 1.039 64 V CA -0.708 61.547 62.300 -0.075 0.000 0.913 64 V CB 1.001 32.804 31.823 -0.033 0.000 0.983 64 V HN 0.646 nan 8.190 nan 0.000 0.460 65 L N 2.987 124.237 121.223 0.045 0.000 2.313 65 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 65 L C 1.417 178.327 176.870 0.066 0.000 1.010 65 L CA -0.610 54.264 54.840 0.056 0.000 0.814 65 L CB 1.494 43.575 42.059 0.036 0.000 1.304 65 L HN 0.719 nan 8.230 nan 0.000 0.441 66 G N 0.032 108.868 108.800 0.060 0.000 3.210 66 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 66 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 66 G C 0.391 175.314 174.900 0.039 0.000 1.200 66 G CA -0.059 45.072 45.100 0.053 0.000 0.834 66 G HN 0.437 nan 8.290 nan 0.000 0.524 67 S N 0.040 115.761 115.700 0.035 0.000 2.565 67 S HA 0.608 5.078 4.470 -0.000 0.000 0.276 67 S C 0.823 175.439 174.600 0.027 0.000 1.326 67 S CA 0.537 58.753 58.200 0.027 0.000 1.045 67 S CB 1.079 64.294 63.200 0.025 0.000 0.918 67 S HN 1.258 nan 8.310 nan 0.000 0.505 68 G N 1.122 109.934 108.800 0.020 0.000 2.698 68 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.225 68 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.225 68 G C -1.154 173.755 174.900 0.016 0.000 1.345 68 G CA -0.556 44.554 45.100 0.016 0.000 0.871 68 G HN 0.925 nan 8.290 nan 0.000 0.540 69 V N 0.051 119.971 119.914 0.010 0.000 2.680 69 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 69 V C -0.161 175.939 176.094 0.009 0.000 1.052 69 V CA -0.633 61.673 62.300 0.009 0.000 0.908 69 V CB 1.631 33.456 31.823 0.003 0.000 1.001 69 V HN 1.198 nan 8.190 nan 0.000 0.431 70 L N 3.631 124.862 121.223 0.013 0.000 2.343 70 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 70 L C 0.531 177.407 176.870 0.010 0.000 0.996 70 L CA 0.666 55.515 54.840 0.015 0.000 0.831 70 L CB 1.724 43.800 42.059 0.028 0.000 1.232 70 L HN 0.730 nan 8.230 nan 0.000 0.413 71 Q N 2.501 122.304 119.800 0.005 0.000 2.423 71 Q HA 0.208 4.547 4.340 -0.000 0.000 0.231 71 Q C -0.140 175.863 176.000 0.005 0.000 0.894 71 Q CA 0.033 55.837 55.803 0.003 0.000 0.938 71 Q CB 0.573 29.310 28.738 -0.002 0.000 1.079 71 Q HN 0.561 nan 8.270 nan 0.000 0.552 72 K N 2.104 122.509 120.400 0.007 0.000 2.485 72 K HA -0.042 4.278 4.320 -0.000 0.000 0.277 72 K C -0.386 176.223 176.600 0.014 0.000 0.990 72 K CA 0.180 56.474 56.287 0.011 0.000 0.994 72 K CB 0.317 32.826 32.500 0.015 0.000 0.906 72 K HN -0.054 nan 8.250 nan 0.000 0.488 73 D N 3.312 123.719 120.400 0.012 0.000 2.619 73 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 73 D C -0.697 175.614 176.300 0.018 0.000 1.133 73 D CA -0.465 53.542 54.000 0.011 0.000 1.017 73 D CB -0.053 40.751 40.800 0.006 0.000 1.077 73 D HN 0.241 nan 8.370 nan 0.000 0.503 74 V N -0.159 119.772 119.914 0.027 0.000 2.769 74 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 74 V C 0.476 176.598 176.094 0.047 0.000 1.058 74 V CA -0.855 61.468 62.300 0.040 0.000 0.952 74 V CB 1.768 33.623 31.823 0.052 0.000 1.019 74 V HN 0.140 nan 8.190 nan 0.000 0.445 75 T N 3.081 117.669 114.554 0.057 0.000 2.738 75 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 75 T C -0.189 174.575 174.700 0.107 0.000 0.962 75 T CA -0.103 62.037 62.100 0.068 0.000 0.972 75 T CB 0.789 69.696 68.868 0.065 0.000 0.928 75 T HN 0.626 nan 8.240 nan 0.000 0.474 76 V N 3.281 123.278 119.914 0.138 0.000 2.439 76 V HA 0.704 4.824 4.120 -0.000 0.000 0.282 76 V C 0.290 176.568 176.094 0.306 0.000 1.039 76 V CA -0.874 61.556 62.300 0.216 0.000 0.913 76 V CB 1.224 33.216 31.823 0.282 0.000 0.983 76 V HN 0.976 nan 8.190 nan 0.000 0.460 77 A N 4.325 127.294 122.820 0.247 0.000 2.291 77 A HA 0.938 5.258 4.320 -0.000 0.000 0.311 77 A C -0.097 177.550 177.584 0.106 0.000 1.224 77 A CA -0.072 52.111 52.037 0.243 0.000 0.821 77 A CB 1.126 20.252 19.000 0.210 0.000 1.172 77 A HN 1.293 nan 8.150 nan 0.000 0.494 78 A N 1.699 124.500 122.820 -0.032 0.000 2.530 78 A HA 0.680 5.000 4.320 -0.000 0.000 0.288 78 A C 0.687 178.116 177.584 -0.258 0.000 1.172 78 A CA -0.147 51.702 52.037 -0.314 0.000 0.733 78 A CB 0.270 18.800 19.000 -0.784 0.000 1.320 78 A HN 1.059 nan 8.150 nan 0.000 0.419 79 V N -0.001 119.774 119.914 -0.232 0.000 2.427 79 V HA 0.056 4.176 4.120 -0.000 0.000 0.248 79 V C 0.622 176.642 176.094 -0.124 0.000 1.051 79 V CA 2.508 64.727 62.300 -0.135 0.000 1.048 79 V CB -0.721 31.037 31.823 -0.108 0.000 0.666 79 V HN 0.912 nan 8.190 nan 0.000 0.456 80 D N -2.736 117.506 120.400 -0.264 0.000 2.683 80 D HA 0.433 5.073 4.640 -0.000 0.000 0.246 80 D C -1.685 174.406 176.300 -0.348 0.000 1.238 80 D CA -0.560 53.355 54.000 -0.142 0.000 0.759 80 D CB 1.428 42.219 40.800 -0.016 0.000 1.349 80 D HN -0.071 nan 8.370 nan 0.000 0.426 81 F N 0.560 120.519 119.950 0.015 0.000 2.577 81 F HA 0.516 5.043 4.527 -0.000 0.000 0.318 81 F C 0.891 176.700 175.800 0.015 0.000 1.065 81 F CA -0.911 57.099 58.000 0.016 0.000 0.929 81 F CB 1.844 40.853 39.000 0.015 0.000 1.237 81 F HN 0.214 nan 8.300 nan 0.000 0.468 82 S N 0.194 116.012 115.700 0.195 0.000 2.600 82 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 82 S C 1.259 175.929 174.600 0.118 0.000 1.325 82 S CA -0.178 58.093 58.200 0.118 0.000 1.002 82 S CB 1.146 64.395 63.200 0.082 0.000 0.921 82 S HN 0.948 nan 8.310 nan 0.000 0.554 83 G N 0.793 109.638 108.800 0.074 0.000 2.442 83 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 83 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 83 G C 1.234 176.158 174.900 0.041 0.000 1.141 83 G CA 1.294 46.424 45.100 0.050 0.000 0.763 83 G HN 0.745 nan 8.290 nan 0.000 0.554 84 T N 1.293 115.874 114.554 0.045 0.000 2.812 84 T HA 0.129 4.479 4.350 -0.000 0.000 0.264 84 T C 2.833 177.562 174.700 0.047 0.000 1.042 84 T CA 1.322 63.444 62.100 0.037 0.000 1.140 84 T CB -0.320 68.569 68.868 0.035 0.000 0.870 84 T HN 0.380 nan 8.240 nan 0.000 0.445 85 A N 1.642 124.511 122.820 0.082 0.000 1.851 85 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 85 A C 2.159 179.790 177.584 0.078 0.000 1.195 85 A CA 2.132 54.238 52.037 0.116 0.000 0.622 85 A CB -0.854 18.268 19.000 0.203 0.000 0.831 85 A HN 0.604 nan 8.150 nan 0.000 0.444 86 E N -1.153 119.077 120.200 0.050 0.000 2.171 86 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 86 E C 1.893 178.434 176.600 -0.098 0.000 0.997 86 E CA 1.700 58.019 56.400 -0.135 0.000 0.810 86 E CB -0.142 29.460 29.700 -0.163 0.000 0.738 86 E HN 0.588 nan 8.360 nan 0.000 0.467 87 T N 0.295 114.828 114.554 -0.036 0.000 2.770 87 T HA -0.050 4.300 4.350 -0.000 0.000 0.258 87 T C 1.616 176.302 174.700 -0.022 0.000 1.039 87 T CA 1.127 63.209 62.100 -0.030 0.000 1.143 87 T CB -0.046 68.815 68.868 -0.012 0.000 0.866 87 T HN 0.141 nan 8.240 nan 0.000 0.428 88 K N 0.640 121.038 120.400 -0.003 0.000 2.103 88 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 88 K C 2.153 178.752 176.600 -0.001 0.000 1.048 88 K CA 1.134 57.423 56.287 0.004 0.000 0.930 88 K CB -0.328 32.184 32.500 0.019 0.000 0.716 88 K HN 0.349 nan 8.250 nan 0.000 0.444 89 I N 1.384 121.950 120.570 -0.007 0.000 2.163 89 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 89 I C 1.524 177.621 176.117 -0.034 0.000 1.081 89 I CA 1.174 62.466 61.300 -0.012 0.000 1.353 89 I CB -0.239 37.750 38.000 -0.019 0.000 1.054 89 I HN 0.084 nan 8.210 nan 0.000 0.407 90 D N 0.661 121.023 120.400 -0.063 0.000 2.354 90 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 90 D C 2.075 178.354 176.300 -0.035 0.000 0.970 90 D CA 0.918 54.883 54.000 -0.059 0.000 0.905 90 D CB -0.158 40.596 40.800 -0.076 0.000 0.903 90 D HN 0.533 nan 8.370 nan 0.000 0.508 91 Q N -0.315 119.470 119.800 -0.025 0.000 2.269 91 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 91 Q C 1.931 177.925 176.000 -0.011 0.000 0.946 91 Q CA 0.811 56.605 55.803 -0.016 0.000 0.877 91 Q CB 0.572 29.304 28.738 -0.011 0.000 0.963 91 Q HN 0.331 nan 8.270 nan 0.000 0.472 92 V N -5.597 114.312 119.914 -0.009 0.000 3.398 92 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 92 V C 0.450 176.543 176.094 -0.002 0.000 1.496 92 V CA 0.307 62.604 62.300 -0.004 0.000 1.044 92 V CB 0.732 32.556 31.823 0.001 0.000 0.880 92 V HN 0.196 nan 8.190 nan 0.000 0.443 93 G N 0.097 108.893 108.800 -0.007 0.000 2.726 93 G HA2 0.567 4.527 3.960 -0.000 0.000 0.198 93 G HA3 0.567 4.527 3.960 -0.000 0.000 0.198 93 G C -1.634 173.255 174.900 -0.018 0.000 1.195 93 G CA 0.028 45.126 45.100 -0.004 0.000 0.951 93 G HN 0.292 nan 8.290 nan 0.000 0.532 94 E N -0.540 119.651 120.200 -0.016 0.000 2.278 94 E HA 0.589 4.939 4.350 -0.000 0.000 0.272 94 E C -0.758 175.806 176.600 -0.060 0.000 0.890 94 E CA -0.850 55.525 56.400 -0.041 0.000 0.770 94 E CB 1.968 31.655 29.700 -0.022 0.000 1.212 94 E HN 0.762 nan 8.360 nan 0.000 0.415 95 A N 3.410 126.125 122.820 -0.175 0.000 2.274 95 A HA 0.631 4.951 4.320 -0.000 0.000 0.309 95 A C -0.839 176.580 177.584 -0.276 0.000 1.226 95 A CA -0.413 51.398 52.037 -0.377 0.000 0.853 95 A CB 0.879 19.353 19.000 -0.876 0.000 1.146 95 A HN 0.345 nan 8.150 nan 0.000 0.518 96 V N 1.950 121.855 119.914 -0.015 0.000 2.962 96 V HA 0.569 4.689 4.120 -0.000 0.000 0.313 96 V C 0.467 176.720 176.094 0.264 0.000 1.099 96 V CA -0.390 61.958 62.300 0.080 0.000 0.971 96 V CB 2.327 34.198 31.823 0.081 0.000 1.028 96 V HN 1.114 nan 8.190 nan 0.000 0.430 97 S N 2.797 118.598 115.700 0.169 0.000 2.584 97 S HA 0.355 4.825 4.470 -0.000 0.000 0.273 97 S C 0.771 175.403 174.600 0.054 0.000 1.311 97 S CA -0.419 57.879 58.200 0.162 0.000 1.034 97 S CB 1.054 64.309 63.200 0.092 0.000 0.939 97 S HN 0.483 nan 8.310 nan 0.000 0.513 98 L N 2.162 123.387 121.223 0.003 0.000 2.187 98 L HA -0.037 4.303 4.340 -0.000 0.000 0.213 98 L C 2.397 179.146 176.870 -0.203 0.000 1.100 98 L CA 1.726 56.498 54.840 -0.114 0.000 0.765 98 L CB -1.173 40.809 42.059 -0.128 0.000 0.904 98 L HN 0.798 nan 8.230 nan 0.000 0.437 99 E N -1.157 118.970 120.200 -0.122 0.000 2.150 99 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 99 E C 2.232 178.759 176.600 -0.122 0.000 0.985 99 E CA 1.003 57.325 56.400 -0.131 0.000 0.814 99 E CB -0.092 29.564 29.700 -0.072 0.000 0.752 99 E HN 0.562 nan 8.360 nan 0.000 0.466 100 Q N -0.255 119.501 119.800 -0.074 0.000 2.096 100 Q HA 0.032 4.371 4.340 -0.000 0.000 0.197 100 Q C 2.277 178.243 176.000 -0.056 0.000 0.964 100 Q CA 1.023 56.798 55.803 -0.046 0.000 0.838 100 Q CB -0.128 28.605 28.738 -0.008 0.000 0.906 100 Q HN 0.284 nan 8.270 nan 0.000 0.444 101 A N 1.400 124.182 122.820 -0.064 0.000 1.892 101 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 101 A C 2.053 179.556 177.584 -0.135 0.000 1.188 101 A CA 1.395 53.418 52.037 -0.023 0.000 0.631 101 A CB -0.861 18.154 19.000 0.026 0.000 0.822 101 A HN 0.342 nan 8.150 nan 0.000 0.447 102 I N -0.787 119.506 120.570 -0.460 0.000 2.423 102 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 102 I C 2.530 178.537 176.117 -0.185 0.000 1.151 102 I CA 1.813 62.770 61.300 -0.572 0.000 1.421 102 I CB -0.273 37.346 38.000 -0.635 0.000 1.079 102 I HN 0.575 nan 8.210 nan 0.000 0.431 103 E N 0.946 121.081 120.200 -0.109 0.000 2.102 103 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 103 E C 1.700 178.309 176.600 0.015 0.000 0.971 103 E CA 0.572 56.949 56.400 -0.038 0.000 0.821 103 E CB 0.197 29.875 29.700 -0.038 0.000 0.777 103 E HN 0.425 nan 8.360 nan 0.000 0.460 104 N N 1.065 119.783 118.700 0.031 0.000 2.459 104 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 104 N C 0.252 175.825 175.510 0.105 0.000 1.046 104 N CA 0.664 53.750 53.050 0.060 0.000 0.904 104 N CB 0.137 38.659 38.487 0.058 0.000 0.964 104 N HN 0.066 nan 8.380 nan 0.000 0.444 105 N N -0.202 118.595 118.700 0.162 0.000 2.666 105 N HA 0.132 4.872 4.740 -0.000 0.000 0.253 105 N C -2.302 173.444 175.510 0.394 0.000 1.621 105 N CA -1.287 51.910 53.050 0.244 0.000 0.785 105 N CB 0.839 39.494 38.487 0.281 0.000 1.332 105 N HN -0.127 nan 8.380 nan 0.000 0.514 106 P HA -0.081 nan 4.420 nan 0.000 0.221 106 P C 0.315 177.842 177.300 0.379 0.000 1.145 106 P CA 1.091 64.393 63.100 0.337 0.000 0.795 106 P CB 0.581 32.372 31.700 0.153 0.000 0.775 107 E N -0.391 119.940 120.200 0.218 0.000 2.502 107 E HA 0.207 4.557 4.350 -0.000 0.000 0.194 107 E C 1.246 177.822 176.600 -0.041 0.000 1.062 107 E CA 0.416 56.868 56.400 0.087 0.000 0.867 107 E CB -1.135 28.596 29.700 0.051 0.000 0.888 107 E HN 0.210 nan 8.360 nan 0.000 0.510 108 G N 1.711 110.497 108.800 -0.023 0.000 2.372 108 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.290 108 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.290 108 G C 0.057 174.767 174.900 -0.316 0.000 0.965 108 G CA 0.609 45.423 45.100 -0.477 0.000 1.263 108 G HN 0.308 nan 8.290 nan 0.000 0.498 109 S N 0.178 115.811 115.700 -0.113 0.000 2.621 109 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 109 S C 0.456 175.052 174.600 -0.008 0.000 1.093 109 S CA -0.381 57.755 58.200 -0.106 0.000 1.017 109 S CB 1.367 64.547 63.200 -0.033 0.000 1.077 109 S HN 0.852 nan 8.310 nan 0.000 0.517 110 H N -1.477 117.557 119.070 -0.060 0.000 2.692 110 H HA -0.122 4.434 4.556 -0.000 0.000 0.316 110 H C -0.460 174.847 175.328 -0.035 0.000 1.176 110 H CA 0.889 56.916 56.048 -0.035 0.000 1.142 110 H CB -1.697 28.059 29.762 -0.011 0.000 1.475 110 H HN 0.682 nan 8.280 nan 0.000 0.423 111 V N 0.647 120.548 119.914 -0.022 0.000 2.656 111 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 111 V C -0.221 175.843 176.094 -0.050 0.000 1.051 111 V CA -1.003 61.276 62.300 -0.035 0.000 0.893 111 V CB 2.531 34.275 31.823 -0.133 0.000 0.999 111 V HN 0.385 nan 8.190 nan 0.000 0.426 112 R N 4.835 125.328 120.500 -0.011 0.000 2.360 112 R HA 0.671 5.011 4.340 -0.000 0.000 0.318 112 R C -1.570 174.723 176.300 -0.012 0.000 0.950 112 R CA -0.348 55.744 56.100 -0.014 0.000 0.837 112 R CB 1.644 31.955 30.300 0.018 0.000 1.165 112 R HN 0.651 nan 8.270 nan 0.000 0.458 113 V N 6.330 126.222 119.914 -0.037 0.000 2.555 113 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 113 V C 0.128 176.204 176.094 -0.029 0.000 1.044 113 V CA -0.091 62.191 62.300 -0.030 0.000 1.026 113 V CB 0.959 32.753 31.823 -0.047 0.000 0.981 113 V HN 0.618 nan 8.190 nan 0.000 0.480 114 I N 6.155 126.718 120.570 -0.011 0.000 2.533 114 I HA 0.612 4.782 4.170 -0.000 0.000 0.290 114 I C -0.024 176.087 176.117 -0.010 0.000 1.056 114 I CA -0.458 60.835 61.300 -0.011 0.000 1.057 114 I CB 1.985 40.005 38.000 0.034 0.000 1.240 114 I HN 0.804 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.487 120.500 -0.021 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 115 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535