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 3ccu_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 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.695 122.102 120.400 0.013 0.000 2.380 2 K HA 0.356 4.676 4.320 -0.000 0.000 0.267 2 K C 0.947 177.553 176.600 0.010 0.000 0.990 2 K CA -0.163 56.133 56.287 0.015 0.000 0.946 2 K CB 0.910 33.427 32.500 0.028 0.000 0.937 2 K HN 0.765 nan 8.250 nan 0.000 0.491 3 T N -0.049 114.510 114.554 0.008 0.000 2.955 3 T HA -0.020 4.330 4.350 -0.000 0.000 0.251 3 T C 0.268 174.972 174.700 0.007 0.000 1.002 3 T CA -0.046 62.057 62.100 0.005 0.000 0.970 3 T CB 0.065 68.934 68.868 0.002 0.000 1.091 3 T HN 0.455 nan 8.240 nan 0.000 0.495 4 N N 2.374 121.080 118.700 0.010 0.000 2.452 4 N HA 0.167 4.907 4.740 -0.000 0.000 0.266 4 N C -2.063 173.452 175.510 0.010 0.000 1.175 4 N CA -1.687 51.369 53.050 0.011 0.000 0.945 4 N CB 1.757 40.253 38.487 0.016 0.000 1.063 4 N HN 0.086 nan 8.380 nan 0.000 0.472 5 P HA -0.005 nan 4.420 nan 0.000 0.219 5 P C 0.894 178.195 177.300 0.002 0.000 1.150 5 P CA 1.118 64.220 63.100 0.004 0.000 0.814 5 P CB 0.374 32.076 31.700 0.002 0.000 0.787 6 R N -0.882 119.620 120.500 0.003 0.000 2.073 6 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 6 R C 2.136 178.436 176.300 -0.001 0.000 1.120 6 R CA 0.860 56.960 56.100 -0.000 0.000 0.967 6 R CB -1.312 28.990 30.300 0.002 0.000 0.862 6 R HN 0.168 nan 8.270 nan 0.000 0.436 7 L N 1.033 122.260 121.223 0.007 0.000 2.083 7 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 7 L C 1.963 178.837 176.870 0.006 0.000 1.083 7 L CA 1.742 56.589 54.840 0.010 0.000 0.752 7 L CB -0.344 41.733 42.059 0.030 0.000 0.899 7 L HN -0.009 nan 8.230 nan 0.000 0.433 8 S N -0.954 114.751 115.700 0.007 0.000 2.368 8 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 8 S C 1.985 176.583 174.600 -0.004 0.000 1.030 8 S CA 1.443 59.646 58.200 0.005 0.000 0.999 8 S CB -0.329 62.874 63.200 0.005 0.000 0.844 8 S HN 0.567 nan 8.310 nan 0.000 0.459 9 S N 1.755 117.450 115.700 -0.009 0.000 2.355 9 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 9 S C 1.848 176.431 174.600 -0.028 0.000 1.031 9 S CA 0.959 59.149 58.200 -0.017 0.000 0.993 9 S CB -0.564 62.625 63.200 -0.018 0.000 0.859 9 S HN 0.369 nan 8.310 nan 0.000 0.453 10 L N 2.228 123.432 121.223 -0.031 0.000 2.043 10 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 10 L C 1.878 178.720 176.870 -0.047 0.000 1.075 10 L CA 1.673 56.484 54.840 -0.049 0.000 0.752 10 L CB -0.724 41.309 42.059 -0.043 0.000 0.891 10 L HN 0.316 nan 8.230 nan 0.000 0.432 11 I N -0.590 119.965 120.570 -0.026 0.000 2.252 11 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 11 I C 2.581 178.691 176.117 -0.011 0.000 1.102 11 I CA 1.124 62.416 61.300 -0.013 0.000 1.385 11 I CB -0.645 37.355 38.000 0.001 0.000 1.064 11 I HN 0.385 nan 8.210 nan 0.000 0.414 12 A N 0.560 123.372 122.820 -0.013 0.000 1.902 12 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 12 A C 1.920 179.491 177.584 -0.021 0.000 1.181 12 A CA 2.047 54.077 52.037 -0.011 0.000 0.623 12 A CB -0.550 18.444 19.000 -0.011 0.000 0.818 12 A HN 0.342 nan 8.150 nan 0.000 0.443 13 D N 0.057 120.432 120.400 -0.042 0.000 2.117 13 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 13 D C 1.924 178.172 176.300 -0.087 0.000 0.982 13 D CA 0.948 54.906 54.000 -0.070 0.000 0.828 13 D CB -0.420 40.321 40.800 -0.098 0.000 0.967 13 D HN 0.431 nan 8.370 nan 0.000 0.464 14 L N 0.572 121.745 121.223 -0.082 0.000 2.079 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 14 L C 2.351 179.253 176.870 0.053 0.000 1.081 14 L CA 1.293 56.107 54.840 -0.044 0.000 0.752 14 L CB -0.186 41.884 42.059 0.019 0.000 0.896 14 L HN 0.005 nan 8.230 nan 0.000 0.433 15 K N -0.950 119.471 120.400 0.034 0.000 2.001 15 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 15 K C 2.380 179.006 176.600 0.044 0.000 1.048 15 K CA 1.491 57.806 56.287 0.047 0.000 0.932 15 K CB -0.326 32.190 32.500 0.028 0.000 0.715 15 K HN 0.089 nan 8.250 nan 0.000 0.437 16 S N 0.720 116.431 115.700 0.017 0.000 2.374 16 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 16 S C 2.039 176.657 174.600 0.031 0.000 1.037 16 S CA 1.510 59.718 58.200 0.014 0.000 1.024 16 S CB -0.234 62.962 63.200 -0.007 0.000 0.861 16 S HN 0.396 nan 8.310 nan 0.000 0.456 17 A N 0.933 123.771 122.820 0.031 0.000 1.929 17 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 17 A C 2.431 180.126 177.584 0.185 0.000 1.176 17 A CA 1.641 53.727 52.037 0.082 0.000 0.628 17 A CB -1.229 17.765 19.000 -0.010 0.000 0.816 17 A HN 0.745 nan 8.150 nan 0.000 0.444 18 A N -0.181 122.758 122.820 0.198 0.000 1.969 18 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 18 A C 2.257 179.897 177.584 0.093 0.000 1.169 18 A CA 1.495 53.634 52.037 0.171 0.000 0.635 18 A CB -0.332 18.758 19.000 0.150 0.000 0.810 18 A HN 0.568 nan 8.150 nan 0.000 0.445 19 R N -0.688 119.855 120.500 0.072 0.000 2.057 19 R HA 0.036 4.376 4.340 -0.000 0.000 0.224 19 R C 2.537 178.862 176.300 0.042 0.000 1.136 19 R CA 1.340 57.467 56.100 0.046 0.000 0.968 19 R CB -0.378 29.943 30.300 0.034 0.000 0.863 19 R HN 0.460 nan 8.270 nan 0.000 0.433 20 S N 0.785 116.512 115.700 0.046 0.000 2.336 20 S HA -0.030 4.440 4.470 -0.000 0.000 0.214 20 S C 1.121 175.749 174.600 0.048 0.000 1.032 20 S CA 0.845 59.068 58.200 0.039 0.000 1.001 20 S CB -0.092 63.128 63.200 0.033 0.000 0.953 20 S HN 0.172 nan 8.310 nan 0.000 0.430 21 S N 0.457 116.199 115.700 0.070 0.000 2.641 21 S HA 0.411 4.881 4.470 -0.000 0.000 0.261 21 S C 1.533 176.175 174.600 0.071 0.000 1.257 21 S CA -0.139 58.108 58.200 0.078 0.000 0.983 21 S CB 0.507 63.778 63.200 0.118 0.000 0.990 21 S HN 0.522 nan 8.310 nan 0.000 0.572 22 G N -0.019 108.814 108.800 0.054 0.000 2.776 22 G HA2 0.239 4.199 3.960 -0.000 0.000 0.209 22 G HA3 0.239 4.199 3.960 -0.000 0.000 0.209 22 G C 0.658 175.561 174.900 0.004 0.000 1.145 22 G CA 0.059 45.173 45.100 0.023 0.000 0.791 22 G HN 0.828 nan 8.290 nan 0.000 0.530 23 G N -0.428 108.395 108.800 0.039 0.000 2.265 23 G HA2 0.404 4.364 3.960 -0.000 0.000 0.240 23 G HA3 0.404 4.364 3.960 -0.000 0.000 0.240 23 G C 0.796 175.657 174.900 -0.065 0.000 1.270 23 G CA 0.365 45.435 45.100 -0.050 0.000 0.901 23 G HN 0.483 nan 8.290 nan 0.000 0.507 24 A N 1.715 124.435 122.820 -0.167 0.000 2.312 24 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 24 A C 2.162 179.655 177.584 -0.153 0.000 1.256 24 A CA 1.027 52.997 52.037 -0.112 0.000 0.966 24 A CB 0.129 19.070 19.000 -0.099 0.000 1.053 24 A HN 1.263 nan 8.150 nan 0.000 0.510 25 V N -3.794 115.926 119.914 -0.324 0.000 2.407 25 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 25 V C 2.075 178.074 176.094 -0.158 0.000 1.041 25 V CA 1.277 63.370 62.300 -0.345 0.000 1.040 25 V CB -1.555 29.897 31.823 -0.619 0.000 0.671 25 V HN 0.655 nan 8.190 nan 0.000 0.455 26 W N 1.715 123.005 121.300 -0.016 0.000 2.338 26 W HA 0.043 4.703 4.660 -0.000 0.000 0.304 26 W C 2.655 179.163 176.519 -0.020 0.000 1.212 26 W CA 0.646 57.981 57.345 -0.016 0.000 1.264 26 W CB -0.691 28.763 29.460 -0.010 0.000 1.142 26 W HN 0.364 nan 8.180 nan 0.000 0.512 27 G N -0.420 108.495 108.800 0.192 0.000 2.448 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 27 G C 0.850 175.786 174.900 0.059 0.000 1.135 27 G CA 1.339 46.501 45.100 0.103 0.000 0.784 27 G HN 0.194 nan 8.290 nan 0.000 0.543 28 D N -0.362 120.059 120.400 0.036 0.000 2.123 28 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 28 D C 2.611 178.923 176.300 0.019 0.000 0.976 28 D CA 0.444 54.448 54.000 0.006 0.000 0.831 28 D CB 0.113 40.892 40.800 -0.034 0.000 0.974 28 D HN 0.105 nan 8.370 nan 0.000 0.469 29 V N 0.445 120.393 119.914 0.058 0.000 2.548 29 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 29 V C 2.334 178.446 176.094 0.031 0.000 1.055 29 V CA 1.541 63.876 62.300 0.060 0.000 1.065 29 V CB -0.504 31.419 31.823 0.166 0.000 0.681 29 V HN 0.265 nan 8.190 nan 0.000 0.462 30 A N -0.279 122.576 122.820 0.058 0.000 1.898 30 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 30 A C 2.157 179.750 177.584 0.016 0.000 1.181 30 A CA 1.661 53.718 52.037 0.032 0.000 0.620 30 A CB -0.397 18.633 19.000 0.050 0.000 0.819 30 A HN 0.590 nan 8.150 nan 0.000 0.442 31 E N -0.966 119.246 120.200 0.019 0.000 2.153 31 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 31 E C 2.243 178.852 176.600 0.014 0.000 0.988 31 E CA 1.177 57.587 56.400 0.017 0.000 0.811 31 E CB -0.070 29.639 29.700 0.014 0.000 0.746 31 E HN 0.452 nan 8.360 nan 0.000 0.466 32 R N 1.125 121.621 120.500 -0.006 0.000 2.093 32 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 32 R C 1.929 178.193 176.300 -0.061 0.000 1.101 32 R CA 1.028 57.118 56.100 -0.017 0.000 0.979 32 R CB -0.446 29.827 30.300 -0.044 0.000 0.877 32 R HN 0.154 nan 8.270 nan 0.000 0.441 33 L N 0.240 121.381 121.223 -0.136 0.000 2.141 33 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 33 L C 2.070 179.003 176.870 0.104 0.000 1.094 33 L CA 1.444 56.150 54.840 -0.223 0.000 0.763 33 L CB -0.411 41.549 42.059 -0.165 0.000 0.908 33 L HN 0.300 nan 8.230 nan 0.000 0.437 34 E N 0.105 120.350 120.200 0.075 0.000 2.204 34 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 34 E C 0.667 177.335 176.600 0.113 0.000 0.989 34 E CA 0.526 56.978 56.400 0.086 0.000 0.824 34 E CB 0.190 29.918 29.700 0.047 0.000 0.756 34 E HN 0.421 nan 8.360 nan 0.000 0.477 35 K N 1.071 121.557 120.400 0.144 0.000 2.149 35 K HA 0.119 4.439 4.320 -0.000 0.000 0.245 35 K C -2.451 174.212 176.600 0.104 0.000 1.024 35 K CA -1.665 54.692 56.287 0.117 0.000 0.899 35 K CB -0.039 32.527 32.500 0.111 0.000 1.038 35 K HN -0.190 nan 8.250 nan 0.000 0.496 36 P HA -0.025 nan 4.420 nan 0.000 0.266 36 P C -0.021 177.083 177.300 -0.327 0.000 1.193 36 P CA 0.367 63.404 63.100 -0.106 0.000 0.770 36 P CB 0.484 32.147 31.700 -0.062 0.000 0.836 37 R N 2.478 122.700 120.500 -0.463 0.000 2.105 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 37 R C 2.277 178.356 176.300 -0.370 0.000 1.135 37 R CA 1.741 57.414 56.100 -0.712 0.000 0.967 37 R CB -0.367 29.717 30.300 -0.361 0.000 0.861 37 R HN 0.562 nan 8.270 nan 0.000 0.442 38 R N 0.316 120.706 120.500 -0.183 0.000 2.159 38 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 38 R C 1.946 178.225 176.300 -0.034 0.000 1.131 38 R CA 1.864 57.915 56.100 -0.082 0.000 0.982 38 R CB -0.916 29.353 30.300 -0.052 0.000 0.868 38 R HN 0.225 nan 8.270 nan 0.000 0.453 39 T N -2.148 112.392 114.554 -0.023 0.000 3.055 39 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 39 T C 0.689 175.478 174.700 0.148 0.000 1.111 39 T CA 0.089 62.223 62.100 0.056 0.000 1.118 39 T CB -0.528 68.382 68.868 0.071 0.000 0.909 39 T HN 0.390 nan 8.240 nan 0.000 0.501 40 H N 1.347 120.412 119.070 -0.008 0.000 2.913 40 H HA 0.435 4.991 4.556 -0.000 0.000 0.365 40 H C 0.599 175.919 175.328 -0.013 0.000 1.155 40 H CA -0.468 55.574 56.048 -0.011 0.000 1.417 40 H CB 0.422 30.175 29.762 -0.015 0.000 1.386 40 H HN 0.446 nan 8.280 nan 0.000 0.614 41 A N 2.049 124.923 122.820 0.091 0.000 2.363 41 A HA 0.173 4.493 4.320 -0.000 0.000 0.270 41 A C -0.161 177.439 177.584 0.026 0.000 1.121 41 A CA -0.475 51.584 52.037 0.037 0.000 0.800 41 A CB 0.180 19.181 19.000 0.001 0.000 1.052 41 A HN 0.799 nan 8.150 nan 0.000 0.493 42 E N 1.806 122.020 120.200 0.023 0.000 2.437 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.238 42 E C -1.345 175.265 176.600 0.017 0.000 0.969 42 E CA -0.341 56.068 56.400 0.016 0.000 0.759 42 E CB 1.607 31.319 29.700 0.020 0.000 1.283 42 E HN 0.406 nan 8.360 nan 0.000 0.416 43 V N 2.525 122.446 119.914 0.012 0.000 2.435 43 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 43 V C 0.319 176.433 176.094 0.034 0.000 1.030 43 V CA -1.107 61.209 62.300 0.026 0.000 0.881 43 V CB 1.370 33.210 31.823 0.029 0.000 0.983 43 V HN 0.543 nan 8.190 nan 0.000 0.445 44 N N 2.422 121.145 118.700 0.040 0.000 2.434 44 N HA 0.444 5.184 4.740 -0.000 0.000 0.266 44 N C 1.116 176.654 175.510 0.048 0.000 1.223 44 N CA -0.575 52.500 53.050 0.042 0.000 0.972 44 N CB 1.845 40.351 38.487 0.033 0.000 1.207 44 N HN 0.513 nan 8.380 nan 0.000 0.525 45 L N 0.443 121.694 121.223 0.047 0.000 2.083 45 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 45 L C 2.317 179.202 176.870 0.024 0.000 1.083 45 L CA 1.262 56.128 54.840 0.044 0.000 0.752 45 L CB -0.737 41.347 42.059 0.041 0.000 0.899 45 L HN 0.673 nan 8.230 nan 0.000 0.433 46 G N -0.273 108.535 108.800 0.013 0.000 2.462 46 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 46 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 46 G C 1.798 176.681 174.900 -0.029 0.000 1.121 46 G CA 0.593 45.686 45.100 -0.011 0.000 0.758 46 G HN 0.292 nan 8.290 nan 0.000 0.559 47 R N -0.256 120.250 120.500 0.010 0.000 2.127 47 R HA 0.202 4.542 4.340 -0.000 0.000 0.217 47 R C 2.376 178.710 176.300 0.056 0.000 1.074 47 R CA 0.370 56.492 56.100 0.037 0.000 0.991 47 R CB -0.158 30.208 30.300 0.109 0.000 0.895 47 R HN 0.416 nan 8.270 nan 0.000 0.450 48 I N 0.586 121.189 120.570 0.055 0.000 2.353 48 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 48 I C 2.224 178.358 176.117 0.028 0.000 1.119 48 I CA 0.940 62.281 61.300 0.069 0.000 1.417 48 I CB -0.201 37.844 38.000 0.075 0.000 1.078 48 I HN 0.178 nan 8.210 nan 0.000 0.421 49 E N 1.671 121.866 120.200 -0.009 0.000 2.110 49 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 49 E C 2.242 178.787 176.600 -0.091 0.000 0.988 49 E CA 1.494 57.874 56.400 -0.034 0.000 0.804 49 E CB -0.175 29.503 29.700 -0.036 0.000 0.745 49 E HN 0.237 nan 8.360 nan 0.000 0.458 50 R N -1.460 118.924 120.500 -0.194 0.000 2.073 50 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 50 R C 1.375 177.403 176.300 -0.452 0.000 1.120 50 R CA 1.547 57.398 56.100 -0.415 0.000 0.967 50 R CB -0.122 29.748 30.300 -0.716 0.000 0.862 50 R HN 0.347 nan 8.270 nan 0.000 0.436 51 Y N -1.031 119.277 120.300 0.013 0.000 2.445 51 Y HA 0.414 4.964 4.550 -0.000 0.000 0.247 51 Y C 0.609 176.518 175.900 0.014 0.000 1.129 51 Y CA -0.483 57.624 58.100 0.011 0.000 1.251 51 Y CB 0.742 39.207 38.460 0.009 0.000 1.176 51 Y HN 0.064 nan 8.280 nan 0.000 0.522 52 A N 1.393 124.289 122.820 0.126 0.000 2.286 52 A HA 0.592 4.912 4.320 -0.000 0.000 0.286 52 A C -0.215 177.407 177.584 0.063 0.000 1.097 52 A CA -0.382 51.710 52.037 0.092 0.000 0.821 52 A CB 0.485 19.531 19.000 0.076 0.000 1.076 52 A HN 0.393 nan 8.150 nan 0.000 0.490 53 Q N 0.461 120.295 119.800 0.056 0.000 2.421 53 Q HA 0.540 4.880 4.340 -0.000 0.000 0.280 53 Q C -1.143 174.880 176.000 0.037 0.000 1.085 53 Q CA -0.790 55.038 55.803 0.042 0.000 0.807 53 Q CB 1.299 30.063 28.738 0.043 0.000 1.405 53 Q HN 0.681 nan 8.270 nan 0.000 0.419 54 E N 1.304 121.519 120.200 0.026 0.000 2.418 54 E HA -0.051 4.299 4.350 -0.000 0.000 0.261 54 E C -0.592 176.018 176.600 0.017 0.000 1.070 54 E CA 0.385 56.797 56.400 0.020 0.000 0.931 54 E CB 0.235 29.942 29.700 0.011 0.000 0.954 54 E HN 0.677 nan 8.360 nan 0.000 0.439 55 D N 1.578 121.984 120.400 0.010 0.000 2.837 55 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 55 D C -0.445 175.862 176.300 0.011 0.000 1.152 55 D CA 1.234 55.230 54.000 -0.006 0.000 0.736 55 D CB -0.737 40.043 40.800 -0.034 0.000 1.084 55 D HN 0.538 nan 8.370 nan 0.000 0.429 56 E N 0.443 120.669 120.200 0.043 0.000 2.448 56 E HA 0.148 4.498 4.350 -0.000 0.000 0.288 56 E C -0.895 175.748 176.600 0.072 0.000 0.936 56 E CA -0.316 56.129 56.400 0.075 0.000 0.809 56 E CB 0.827 30.572 29.700 0.074 0.000 1.408 56 E HN -0.132 nan 8.360 nan 0.000 0.393 57 T N 2.263 116.867 114.554 0.084 0.000 2.908 57 T HA 0.035 4.385 4.350 -0.000 0.000 0.301 57 T C 0.257 175.009 174.700 0.087 0.000 1.019 57 T CA 0.023 62.179 62.100 0.093 0.000 1.152 57 T CB 0.584 69.526 68.868 0.123 0.000 0.966 57 T HN 0.175 nan 8.240 nan 0.000 0.540 58 V N 5.107 125.079 119.914 0.097 0.000 2.432 58 V HA 0.220 4.340 4.120 -0.000 0.000 0.271 58 V C 0.340 176.499 176.094 0.107 0.000 1.046 58 V CA -0.530 61.825 62.300 0.091 0.000 0.945 58 V CB 1.265 33.146 31.823 0.098 0.000 0.992 58 V HN 0.649 nan 8.190 nan 0.000 0.471 59 V N 6.442 126.406 119.914 0.082 0.000 2.370 59 V HA 0.375 4.495 4.120 -0.000 0.000 0.283 59 V C -0.119 176.007 176.094 0.054 0.000 1.023 59 V CA -0.376 61.984 62.300 0.100 0.000 0.857 59 V CB 1.980 33.868 31.823 0.109 0.000 0.985 59 V HN 0.624 nan 8.190 nan 0.000 0.443 60 V N 8.604 128.538 119.914 0.033 0.000 2.334 60 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 60 V C -1.757 174.312 176.094 -0.042 0.000 1.016 60 V CA -1.458 60.832 62.300 -0.017 0.000 0.832 60 V CB 2.022 33.809 31.823 -0.060 0.000 0.999 60 V HN 0.773 nan 8.190 nan 0.000 0.439 61 P HA 0.271 nan 4.420 nan 0.000 0.237 61 P C 0.396 177.614 177.300 -0.137 0.000 1.723 61 P CA 0.587 63.639 63.100 -0.080 0.000 0.882 61 P CB 0.549 32.211 31.700 -0.064 0.000 1.810 62 G N -0.071 108.655 108.800 -0.122 0.000 2.637 62 G HA2 0.206 4.166 3.960 -0.000 0.000 0.112 62 G HA3 0.206 4.166 3.960 -0.000 0.000 0.112 62 G C -1.647 173.179 174.900 -0.123 0.000 1.181 62 G CA -0.418 44.623 45.100 -0.098 0.000 1.150 62 G HN 0.212 nan 8.290 nan 0.000 0.561 63 K N 0.083 120.425 120.400 -0.097 0.000 2.371 63 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 63 K C -1.251 175.269 176.600 -0.134 0.000 0.934 63 K CA -0.569 55.628 56.287 -0.150 0.000 0.798 63 K CB 2.439 34.897 32.500 -0.071 0.000 1.204 63 K HN 0.280 nan 8.250 nan 0.000 0.427 64 V N 5.491 125.282 119.914 -0.206 0.000 2.407 64 V HA 0.366 4.486 4.120 -0.000 0.000 0.278 64 V C 0.033 176.149 176.094 0.037 0.000 1.037 64 V CA -0.743 61.520 62.300 -0.063 0.000 0.900 64 V CB 0.962 32.779 31.823 -0.010 0.000 0.983 64 V HN 0.661 nan 8.190 nan 0.000 0.459 65 L N 3.131 124.382 121.223 0.047 0.000 2.332 65 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 65 L C 1.418 178.327 176.870 0.065 0.000 1.016 65 L CA -0.559 54.314 54.840 0.055 0.000 0.809 65 L CB 1.213 43.294 42.059 0.036 0.000 1.280 65 L HN 0.718 nan 8.230 nan 0.000 0.447 66 G N -0.115 108.719 108.800 0.057 0.000 3.383 66 G HA2 0.070 4.030 3.960 -0.000 0.000 0.251 66 G HA3 0.070 4.030 3.960 -0.000 0.000 0.251 66 G C 0.312 175.233 174.900 0.035 0.000 1.203 66 G CA -0.060 45.069 45.100 0.049 0.000 0.852 66 G HN 0.418 nan 8.290 nan 0.000 0.531 67 S N 0.017 115.736 115.700 0.031 0.000 2.565 67 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 67 S C 0.800 175.412 174.600 0.020 0.000 1.309 67 S CA 0.594 58.807 58.200 0.023 0.000 1.043 67 S CB 1.130 64.343 63.200 0.020 0.000 0.939 67 S HN 1.279 nan 8.310 nan 0.000 0.504 68 G N 1.180 109.988 108.800 0.013 0.000 2.728 68 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.294 68 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.294 68 G C -1.188 173.717 174.900 0.008 0.000 1.342 68 G CA -0.574 44.530 45.100 0.008 0.000 0.866 68 G HN 0.922 nan 8.290 nan 0.000 0.534 69 V N 0.183 120.098 119.914 0.002 0.000 2.540 69 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 69 V C -0.044 176.050 176.094 -0.000 0.000 1.035 69 V CA -0.608 61.693 62.300 0.001 0.000 0.873 69 V CB 1.527 33.348 31.823 -0.003 0.000 0.992 69 V HN 1.156 nan 8.190 nan 0.000 0.428 70 L N 4.115 125.341 121.223 0.005 0.000 2.325 70 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 70 L C 0.557 177.428 176.870 0.003 0.000 1.004 70 L CA 0.703 55.547 54.840 0.007 0.000 0.823 70 L CB 1.676 43.746 42.059 0.018 0.000 1.236 70 L HN 0.732 nan 8.230 nan 0.000 0.415 71 Q N 2.589 122.389 119.800 -0.001 0.000 2.431 71 Q HA 0.214 4.554 4.340 -0.000 0.000 0.244 71 Q C -0.179 175.821 176.000 0.000 0.000 0.880 71 Q CA -0.027 55.775 55.803 -0.002 0.000 0.954 71 Q CB 0.625 29.359 28.738 -0.006 0.000 1.105 71 Q HN 0.571 nan 8.270 nan 0.000 0.558 72 K N 2.141 122.543 120.400 0.003 0.000 2.436 72 K HA -0.028 4.292 4.320 -0.000 0.000 0.275 72 K C -0.308 176.297 176.600 0.010 0.000 0.999 72 K CA 0.090 56.381 56.287 0.007 0.000 0.980 72 K CB 0.338 32.844 32.500 0.011 0.000 0.919 72 K HN -0.085 nan 8.250 nan 0.000 0.484 73 D N 3.345 123.750 120.400 0.008 0.000 2.619 73 D HA 0.075 4.714 4.640 -0.000 0.000 0.224 73 D C -0.734 175.574 176.300 0.014 0.000 1.133 73 D CA -0.440 53.564 54.000 0.007 0.000 1.017 73 D CB -0.206 40.596 40.800 0.003 0.000 1.077 73 D HN 0.265 nan 8.370 nan 0.000 0.503 74 V N -0.266 119.661 119.914 0.021 0.000 2.769 74 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 74 V C 0.422 176.539 176.094 0.039 0.000 1.058 74 V CA -0.794 61.526 62.300 0.034 0.000 0.952 74 V CB 1.769 33.619 31.823 0.045 0.000 1.019 74 V HN 0.118 nan 8.190 nan 0.000 0.445 75 T N 3.487 118.071 114.554 0.050 0.000 2.738 75 T HA 0.516 4.866 4.350 -0.000 0.000 0.298 75 T C -0.212 174.547 174.700 0.099 0.000 0.962 75 T CA -0.100 62.036 62.100 0.060 0.000 0.972 75 T CB 0.790 69.693 68.868 0.058 0.000 0.928 75 T HN 0.659 nan 8.240 nan 0.000 0.474 76 V N 3.449 123.438 119.914 0.126 0.000 2.370 76 V HA 0.703 4.823 4.120 -0.000 0.000 0.279 76 V C 0.318 176.605 176.094 0.322 0.000 1.029 76 V CA -0.924 61.504 62.300 0.213 0.000 0.870 76 V CB 1.129 33.115 31.823 0.271 0.000 0.984 76 V HN 0.983 nan 8.190 nan 0.000 0.451 77 A N 4.317 127.297 122.820 0.267 0.000 2.318 77 A HA 0.983 5.303 4.320 -0.000 0.000 0.324 77 A C -0.059 177.607 177.584 0.137 0.000 1.170 77 A CA -0.015 52.186 52.037 0.272 0.000 0.810 77 A CB 1.322 20.455 19.000 0.221 0.000 1.198 77 A HN 1.424 nan 8.150 nan 0.000 0.484 78 A N 1.490 124.314 122.820 0.007 0.000 2.602 78 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 78 A C 0.550 177.985 177.584 -0.249 0.000 1.114 78 A CA -0.004 51.859 52.037 -0.289 0.000 0.683 78 A CB 0.037 18.590 19.000 -0.745 0.000 1.281 78 A HN 1.154 nan 8.150 nan 0.000 0.416 79 V N -0.033 119.748 119.914 -0.223 0.000 2.427 79 V HA 0.063 4.183 4.120 -0.000 0.000 0.248 79 V C 0.634 176.649 176.094 -0.131 0.000 1.051 79 V CA 2.502 64.723 62.300 -0.131 0.000 1.048 79 V CB -0.685 31.077 31.823 -0.103 0.000 0.666 79 V HN 0.879 nan 8.190 nan 0.000 0.456 80 D N -2.739 117.494 120.400 -0.278 0.000 2.648 80 D HA 0.445 5.085 4.640 -0.000 0.000 0.244 80 D C -1.708 174.351 176.300 -0.401 0.000 1.244 80 D CA -0.538 53.353 54.000 -0.182 0.000 0.772 80 D CB 1.572 42.353 40.800 -0.033 0.000 1.379 80 D HN -0.055 nan 8.370 nan 0.000 0.428 81 F N 0.587 120.548 119.950 0.018 0.000 2.563 81 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 81 F C 0.960 176.770 175.800 0.016 0.000 1.076 81 F CA -0.868 57.143 58.000 0.018 0.000 0.921 81 F CB 1.864 40.874 39.000 0.016 0.000 1.209 81 F HN 0.188 nan 8.300 nan 0.000 0.462 82 S N 0.377 116.191 115.700 0.189 0.000 2.600 82 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 82 S C 1.267 175.936 174.600 0.114 0.000 1.325 82 S CA -0.201 58.068 58.200 0.115 0.000 1.002 82 S CB 1.123 64.370 63.200 0.079 0.000 0.921 82 S HN 0.935 nan 8.310 nan 0.000 0.554 83 G N 0.848 109.691 108.800 0.072 0.000 2.491 83 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 83 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 83 G C 1.273 176.198 174.900 0.042 0.000 1.180 83 G CA 1.423 46.553 45.100 0.050 0.000 0.774 83 G HN 0.757 nan 8.290 nan 0.000 0.562 84 T N 1.533 116.113 114.554 0.043 0.000 2.746 84 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 84 T C 2.808 177.536 174.700 0.045 0.000 1.039 84 T CA 1.510 63.631 62.100 0.035 0.000 1.142 84 T CB -0.415 68.473 68.868 0.033 0.000 0.866 84 T HN 0.415 nan 8.240 nan 0.000 0.444 85 A N 1.632 124.499 122.820 0.079 0.000 1.849 85 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 85 A C 2.189 179.818 177.584 0.076 0.000 1.202 85 A CA 2.213 54.319 52.037 0.115 0.000 0.629 85 A CB -0.922 18.201 19.000 0.206 0.000 0.834 85 A HN 0.604 nan 8.150 nan 0.000 0.447 86 E N -1.313 118.915 120.200 0.047 0.000 2.130 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 86 E C 2.019 178.562 176.600 -0.096 0.000 0.998 86 E CA 1.743 58.062 56.400 -0.135 0.000 0.806 86 E CB -0.191 29.416 29.700 -0.155 0.000 0.738 86 E HN 0.576 nan 8.360 nan 0.000 0.459 87 T N 0.342 114.874 114.554 -0.037 0.000 2.737 87 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 87 T C 1.655 176.341 174.700 -0.023 0.000 1.038 87 T CA 1.276 63.358 62.100 -0.030 0.000 1.144 87 T CB -0.047 68.814 68.868 -0.012 0.000 0.866 87 T HN 0.147 nan 8.240 nan 0.000 0.434 88 K N 0.456 120.852 120.400 -0.007 0.000 2.097 88 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 88 K C 2.195 178.791 176.600 -0.007 0.000 1.049 88 K CA 1.045 57.332 56.287 -0.000 0.000 0.933 88 K CB -0.266 32.242 32.500 0.015 0.000 0.717 88 K HN 0.349 nan 8.250 nan 0.000 0.442 89 I N 1.455 122.017 120.570 -0.014 0.000 2.163 89 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 89 I C 1.587 177.678 176.117 -0.043 0.000 1.081 89 I CA 1.212 62.498 61.300 -0.022 0.000 1.353 89 I CB -0.304 37.674 38.000 -0.036 0.000 1.054 89 I HN 0.093 nan 8.210 nan 0.000 0.407 90 D N 0.573 120.931 120.400 -0.070 0.000 2.315 90 D HA -0.196 4.444 4.640 -0.000 0.000 0.211 90 D C 2.172 178.449 176.300 -0.038 0.000 0.977 90 D CA 0.976 54.937 54.000 -0.064 0.000 0.894 90 D CB -0.154 40.600 40.800 -0.077 0.000 0.910 90 D HN 0.486 nan 8.370 nan 0.000 0.490 91 Q N -0.367 119.416 119.800 -0.028 0.000 2.049 91 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 91 Q C 2.266 178.257 176.000 -0.014 0.000 0.971 91 Q CA 1.382 57.174 55.803 -0.018 0.000 0.833 91 Q CB 0.271 29.001 28.738 -0.013 0.000 0.896 91 Q HN 0.364 nan 8.270 nan 0.000 0.434 92 V N -4.852 115.055 119.914 -0.012 0.000 3.621 92 V HA 0.431 4.551 4.120 -0.000 0.000 0.263 92 V C 0.730 176.820 176.094 -0.006 0.000 1.272 92 V CA 0.698 62.993 62.300 -0.007 0.000 1.080 92 V CB 0.604 32.426 31.823 -0.003 0.000 0.816 92 V HN 0.257 nan 8.190 nan 0.000 0.451 93 G N -0.187 108.606 108.800 -0.011 0.000 3.198 93 G HA2 0.586 4.546 3.960 -0.000 0.000 0.166 93 G HA3 0.586 4.546 3.960 -0.000 0.000 0.166 93 G C -1.308 173.578 174.900 -0.023 0.000 1.134 93 G CA 0.012 45.106 45.100 -0.009 0.000 0.941 93 G HN 0.289 nan 8.290 nan 0.000 0.639 94 E N -0.403 119.782 120.200 -0.025 0.000 2.307 94 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 94 E C -0.961 175.592 176.600 -0.080 0.000 0.900 94 E CA -0.793 55.576 56.400 -0.051 0.000 0.790 94 E CB 1.873 31.555 29.700 -0.030 0.000 1.261 94 E HN 0.687 nan 8.360 nan 0.000 0.405 95 A N 3.325 126.027 122.820 -0.198 0.000 2.328 95 A HA 0.614 4.934 4.320 -0.000 0.000 0.284 95 A C -0.696 176.702 177.584 -0.310 0.000 1.160 95 A CA -0.342 51.438 52.037 -0.428 0.000 0.818 95 A CB 0.892 19.356 19.000 -0.892 0.000 1.087 95 A HN 0.318 nan 8.150 nan 0.000 0.504 96 V N 2.132 121.993 119.914 -0.088 0.000 2.789 96 V HA 0.516 4.636 4.120 -0.000 0.000 0.311 96 V C 0.447 176.696 176.094 0.258 0.000 1.073 96 V CA -0.348 61.986 62.300 0.056 0.000 0.921 96 V CB 2.295 34.163 31.823 0.076 0.000 1.009 96 V HN 1.143 nan 8.190 nan 0.000 0.426 97 S N 3.393 119.201 115.700 0.180 0.000 2.580 97 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 97 S C 0.800 175.450 174.600 0.083 0.000 1.329 97 S CA -0.371 57.942 58.200 0.187 0.000 1.036 97 S CB 1.032 64.295 63.200 0.106 0.000 0.919 97 S HN 0.528 nan 8.310 nan 0.000 0.515 98 L N 1.893 123.139 121.223 0.039 0.000 2.261 98 L HA -0.009 4.331 4.340 -0.000 0.000 0.216 98 L C 2.303 179.076 176.870 -0.161 0.000 1.114 98 L CA 1.736 56.542 54.840 -0.055 0.000 0.777 98 L CB -1.113 40.909 42.059 -0.062 0.000 0.910 98 L HN 0.825 nan 8.230 nan 0.000 0.440 99 E N -1.390 118.750 120.200 -0.100 0.000 2.152 99 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 99 E C 2.190 178.720 176.600 -0.117 0.000 0.983 99 E CA 0.791 57.117 56.400 -0.122 0.000 0.818 99 E CB -0.033 29.625 29.700 -0.069 0.000 0.758 99 E HN 0.558 nan 8.360 nan 0.000 0.467 100 Q N -0.155 119.604 119.800 -0.068 0.000 2.062 100 Q HA 0.019 4.359 4.340 -0.000 0.000 0.196 100 Q C 2.278 178.241 176.000 -0.061 0.000 0.967 100 Q CA 1.048 56.824 55.803 -0.046 0.000 0.832 100 Q CB -0.140 28.594 28.738 -0.006 0.000 0.899 100 Q HN 0.280 nan 8.270 nan 0.000 0.442 101 A N 1.329 124.111 122.820 -0.063 0.000 1.892 101 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 101 A C 2.055 179.533 177.584 -0.177 0.000 1.188 101 A CA 1.481 53.498 52.037 -0.034 0.000 0.631 101 A CB -0.851 18.170 19.000 0.035 0.000 0.822 101 A HN 0.342 nan 8.150 nan 0.000 0.447 102 I N -0.920 119.355 120.570 -0.490 0.000 2.361 102 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 102 I C 2.568 178.544 176.117 -0.236 0.000 1.133 102 I CA 1.798 62.718 61.300 -0.633 0.000 1.413 102 I CB -0.313 37.264 38.000 -0.705 0.000 1.073 102 I HN 0.565 nan 8.210 nan 0.000 0.424 103 E N 1.051 121.163 120.200 -0.146 0.000 2.112 103 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 103 E C 1.796 178.389 176.600 -0.011 0.000 0.979 103 E CA 0.902 57.263 56.400 -0.065 0.000 0.814 103 E CB 0.177 29.845 29.700 -0.055 0.000 0.762 103 E HN 0.427 nan 8.360 nan 0.000 0.460 104 N N 0.777 119.481 118.700 0.007 0.000 2.354 104 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 104 N C 0.372 175.936 175.510 0.090 0.000 1.021 104 N CA 0.739 53.816 53.050 0.044 0.000 0.887 104 N CB 0.066 38.583 38.487 0.050 0.000 0.974 104 N HN 0.056 nan 8.380 nan 0.000 0.437 105 N N 0.135 118.921 118.700 0.143 0.000 2.687 105 N HA 0.179 4.919 4.740 -0.000 0.000 0.275 105 N C -2.241 173.497 175.510 0.381 0.000 1.789 105 N CA -1.613 51.582 53.050 0.242 0.000 0.806 105 N CB 0.938 39.604 38.487 0.299 0.000 1.256 105 N HN -0.101 nan 8.380 nan 0.000 0.500 106 P HA -0.098 nan 4.420 nan 0.000 0.219 106 P C 0.362 177.907 177.300 0.409 0.000 1.146 106 P CA 1.146 64.419 63.100 0.289 0.000 0.808 106 P CB 0.596 32.368 31.700 0.121 0.000 0.779 107 E N -0.453 119.899 120.200 0.254 0.000 2.427 107 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 107 E C 1.283 177.906 176.600 0.038 0.000 1.028 107 E CA 0.614 57.095 56.400 0.135 0.000 0.864 107 E CB -1.063 28.684 29.700 0.077 0.000 0.813 107 E HN 0.235 nan 8.360 nan 0.000 0.514 108 G N 1.617 110.477 108.800 0.101 0.000 2.372 108 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.297 108 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.297 108 G C 0.054 174.811 174.900 -0.238 0.000 1.005 108 G CA 0.496 45.414 45.100 -0.303 0.000 1.173 108 G HN 0.332 nan 8.290 nan 0.000 0.511 109 S N 0.163 115.824 115.700 -0.066 0.000 2.651 109 S HA 0.671 5.141 4.470 -0.000 0.000 0.291 109 S C 0.458 175.059 174.600 0.002 0.000 1.141 109 S CA -0.289 57.857 58.200 -0.089 0.000 1.027 109 S CB 1.213 64.407 63.200 -0.010 0.000 1.043 109 S HN 0.946 nan 8.310 nan 0.000 0.530 110 H N -1.368 117.674 119.070 -0.048 0.000 2.591 110 H HA -0.114 4.442 4.556 -0.000 0.000 0.325 110 H C -0.785 174.525 175.328 -0.030 0.000 1.096 110 H CA 0.804 56.835 56.048 -0.029 0.000 1.108 110 H CB -1.574 28.184 29.762 -0.006 0.000 1.590 110 H HN 0.636 nan 8.280 nan 0.000 0.399 111 V N 1.692 121.598 119.914 -0.013 0.000 2.711 111 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 111 V C -0.456 175.605 176.094 -0.056 0.000 1.097 111 V CA -0.930 61.352 62.300 -0.029 0.000 0.906 111 V CB 2.308 34.072 31.823 -0.099 0.000 1.015 111 V HN 0.476 nan 8.190 nan 0.000 0.427 112 R N 5.171 125.664 120.500 -0.013 0.000 2.255 112 R HA 0.684 5.024 4.340 -0.000 0.000 0.326 112 R C -1.311 174.981 176.300 -0.014 0.000 0.986 112 R CA -0.234 55.857 56.100 -0.015 0.000 0.847 112 R CB 1.610 31.922 30.300 0.018 0.000 1.111 112 R HN 0.573 nan 8.270 nan 0.000 0.452 113 V N 6.549 126.440 119.914 -0.039 0.000 2.488 113 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 113 V C 0.135 176.217 176.094 -0.019 0.000 1.046 113 V CA -0.165 62.116 62.300 -0.031 0.000 0.986 113 V CB 1.014 32.806 31.823 -0.052 0.000 0.989 113 V HN 0.635 nan 8.190 nan 0.000 0.475 114 I N 6.217 126.788 120.570 0.002 0.000 2.533 114 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 114 I C -0.025 176.099 176.117 0.012 0.000 1.056 114 I CA -0.455 60.854 61.300 0.015 0.000 1.057 114 I CB 2.061 40.098 38.000 0.061 0.000 1.240 114 I HN 0.810 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.505 120.500 0.008 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.106 56.100 0.011 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535