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 3cc4_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 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.787 122.193 120.400 0.011 0.000 2.382 2 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 2 K C 0.881 177.486 176.600 0.008 0.000 1.009 2 K CA -0.193 56.102 56.287 0.013 0.000 0.970 2 K CB 1.030 33.545 32.500 0.025 0.000 0.934 2 K HN 0.766 nan 8.250 nan 0.000 0.479 3 T N 0.680 115.238 114.554 0.006 0.000 3.015 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.250 3 T C 0.413 175.116 174.700 0.005 0.000 1.057 3 T CA 0.084 62.186 62.100 0.004 0.000 1.066 3 T CB 0.035 68.903 68.868 0.000 0.000 0.959 3 T HN 0.431 nan 8.240 nan 0.000 0.488 4 N N 2.071 120.776 118.700 0.009 0.000 2.442 4 N HA 0.174 4.914 4.740 -0.000 0.000 0.265 4 N C -2.106 173.408 175.510 0.008 0.000 1.138 4 N CA -1.793 51.263 53.050 0.009 0.000 0.956 4 N CB 1.773 40.268 38.487 0.014 0.000 1.067 4 N HN 0.049 nan 8.380 nan 0.000 0.474 5 P HA 0.025 nan 4.420 nan 0.000 0.219 5 P C 0.888 178.189 177.300 0.001 0.000 1.150 5 P CA 1.032 64.134 63.100 0.003 0.000 0.814 5 P CB 0.383 32.084 31.700 0.001 0.000 0.787 6 R N -0.994 119.507 120.500 0.002 0.000 2.115 6 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 6 R C 2.045 178.343 176.300 -0.003 0.000 1.100 6 R CA 0.821 56.920 56.100 -0.001 0.000 0.980 6 R CB -1.087 29.213 30.300 0.002 0.000 0.875 6 R HN 0.193 nan 8.270 nan 0.000 0.445 7 L N 0.625 121.851 121.223 0.004 0.000 2.131 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.206 7 L C 1.911 178.784 176.870 0.005 0.000 1.087 7 L CA 1.639 56.484 54.840 0.008 0.000 0.767 7 L CB -0.170 41.905 42.059 0.027 0.000 0.917 7 L HN -0.056 nan 8.230 nan 0.000 0.441 8 S N -1.077 114.626 115.700 0.006 0.000 2.402 8 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 8 S C 1.989 176.587 174.600 -0.004 0.000 1.021 8 S CA 1.317 59.519 58.200 0.004 0.000 0.974 8 S CB -0.190 63.012 63.200 0.005 0.000 0.800 8 S HN 0.523 nan 8.310 nan 0.000 0.484 9 S N 1.421 117.116 115.700 -0.009 0.000 2.377 9 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 9 S C 1.768 176.351 174.600 -0.028 0.000 1.030 9 S CA 0.451 58.641 58.200 -0.017 0.000 0.970 9 S CB -0.327 62.863 63.200 -0.017 0.000 0.830 9 S HN 0.366 nan 8.310 nan 0.000 0.473 10 L N 2.275 123.480 121.223 -0.031 0.000 2.046 10 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 10 L C 1.830 178.671 176.870 -0.048 0.000 1.077 10 L CA 1.634 56.444 54.840 -0.049 0.000 0.747 10 L CB -0.657 41.375 42.059 -0.046 0.000 0.896 10 L HN 0.279 nan 8.230 nan 0.000 0.432 11 I N -0.347 120.207 120.570 -0.027 0.000 2.226 11 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 11 I C 2.542 178.651 176.117 -0.013 0.000 1.100 11 I CA 1.179 62.470 61.300 -0.014 0.000 1.374 11 I CB -0.599 37.401 38.000 -0.000 0.000 1.057 11 I HN 0.373 nan 8.210 nan 0.000 0.413 12 A N 0.204 123.015 122.820 -0.015 0.000 1.969 12 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 12 A C 1.886 179.455 177.584 -0.025 0.000 1.169 12 A CA 1.773 53.802 52.037 -0.013 0.000 0.635 12 A CB -0.417 18.576 19.000 -0.012 0.000 0.810 12 A HN 0.331 nan 8.150 nan 0.000 0.445 13 D N -0.066 120.307 120.400 -0.045 0.000 2.162 13 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 13 D C 1.884 178.127 176.300 -0.096 0.000 0.967 13 D CA 0.758 54.714 54.000 -0.073 0.000 0.840 13 D CB -0.268 40.474 40.800 -0.097 0.000 0.972 13 D HN 0.423 nan 8.370 nan 0.000 0.482 14 L N 0.513 121.682 121.223 -0.089 0.000 2.141 14 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 14 L C 2.298 179.191 176.870 0.039 0.000 1.094 14 L CA 1.051 55.854 54.840 -0.062 0.000 0.763 14 L CB -0.073 41.984 42.059 -0.004 0.000 0.908 14 L HN -0.061 nan 8.230 nan 0.000 0.437 15 K N -1.002 119.412 120.400 0.024 0.000 2.062 15 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 15 K C 2.407 179.028 176.600 0.036 0.000 1.051 15 K CA 1.301 57.612 56.287 0.039 0.000 0.941 15 K CB -0.133 32.381 32.500 0.023 0.000 0.719 15 K HN 0.068 nan 8.250 nan 0.000 0.440 16 S N 0.609 116.317 115.700 0.013 0.000 2.382 16 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 16 S C 1.974 176.590 174.600 0.026 0.000 1.027 16 S CA 1.285 59.491 58.200 0.010 0.000 0.991 16 S CB -0.128 63.067 63.200 -0.009 0.000 0.823 16 S HN 0.373 nan 8.310 nan 0.000 0.469 17 A N 0.676 123.512 122.820 0.027 0.000 2.014 17 A HA 0.404 4.724 4.320 -0.000 0.000 0.218 17 A C 2.326 180.016 177.584 0.177 0.000 1.163 17 A CA 1.405 53.487 52.037 0.075 0.000 0.652 17 A CB -0.960 18.032 19.000 -0.013 0.000 0.808 17 A HN 0.675 nan 8.150 nan 0.000 0.449 18 A N -0.055 122.868 122.820 0.173 0.000 1.968 18 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 18 A C 2.238 179.874 177.584 0.087 0.000 1.169 18 A CA 1.354 53.485 52.037 0.157 0.000 0.638 18 A CB -0.272 18.810 19.000 0.138 0.000 0.812 18 A HN 0.533 nan 8.150 nan 0.000 0.446 19 R N -0.682 119.858 120.500 0.066 0.000 2.075 19 R HA 0.058 4.398 4.340 -0.000 0.000 0.220 19 R C 2.483 178.807 176.300 0.039 0.000 1.118 19 R CA 1.320 57.446 56.100 0.043 0.000 0.986 19 R CB -0.281 30.038 30.300 0.032 0.000 0.884 19 R HN 0.440 nan 8.270 nan 0.000 0.439 20 S N 0.491 116.217 115.700 0.043 0.000 2.345 20 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 20 S C 1.047 175.674 174.600 0.044 0.000 1.031 20 S CA 0.805 59.027 58.200 0.037 0.000 0.984 20 S CB 0.055 63.274 63.200 0.032 0.000 0.874 20 S HN 0.154 nan 8.310 nan 0.000 0.451 21 S N 0.132 115.872 115.700 0.066 0.000 2.713 21 S HA 0.490 4.960 4.470 -0.000 0.000 0.277 21 S C 1.358 175.994 174.600 0.061 0.000 1.168 21 S CA -0.312 57.930 58.200 0.071 0.000 0.994 21 S CB 0.810 64.075 63.200 0.108 0.000 1.054 21 S HN 0.447 nan 8.310 nan 0.000 0.555 22 G N -0.113 108.715 108.800 0.046 0.000 3.026 22 G HA2 0.327 4.287 3.960 -0.000 0.000 0.208 22 G HA3 0.327 4.287 3.960 -0.000 0.000 0.208 22 G C 0.546 175.443 174.900 -0.006 0.000 1.169 22 G CA -0.089 45.021 45.100 0.017 0.000 0.788 22 G HN 0.746 nan 8.290 nan 0.000 0.533 23 G N -1.016 107.794 108.800 0.016 0.000 2.442 23 G HA2 0.463 4.423 3.960 -0.000 0.000 0.249 23 G HA3 0.463 4.423 3.960 -0.000 0.000 0.249 23 G C 0.711 175.572 174.900 -0.065 0.000 1.263 23 G CA 0.336 45.395 45.100 -0.067 0.000 0.846 23 G HN 0.352 nan 8.290 nan 0.000 0.555 24 A N 1.378 124.115 122.820 -0.140 0.000 2.287 24 A HA 0.295 4.615 4.320 -0.000 0.000 0.214 24 A C 2.145 179.652 177.584 -0.129 0.000 1.228 24 A CA 0.918 52.897 52.037 -0.097 0.000 0.939 24 A CB 0.147 19.092 19.000 -0.091 0.000 0.992 24 A HN 0.666 nan 8.150 nan 0.000 0.502 25 V N -2.019 117.730 119.914 -0.275 0.000 2.307 25 V HA -0.260 3.859 4.120 -0.000 0.000 0.245 25 V C 2.212 178.219 176.094 -0.145 0.000 1.045 25 V CA 1.588 63.688 62.300 -0.334 0.000 1.024 25 V CB -1.675 29.733 31.823 -0.691 0.000 0.651 25 V HN 0.755 nan 8.190 nan 0.000 0.449 26 W N 1.239 122.529 121.300 -0.017 0.000 2.392 26 W HA 0.089 4.749 4.660 -0.000 0.000 0.279 26 W C 2.502 179.009 176.519 -0.020 0.000 1.225 26 W CA 0.404 57.738 57.345 -0.017 0.000 1.233 26 W CB -0.524 28.929 29.460 -0.011 0.000 1.122 26 W HN 0.322 nan 8.180 nan 0.000 0.561 27 G N -0.353 108.553 108.800 0.178 0.000 2.494 27 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 27 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 27 G C 0.853 175.787 174.900 0.057 0.000 1.140 27 G CA 1.148 46.306 45.100 0.098 0.000 0.801 27 G HN 0.209 nan 8.290 nan 0.000 0.536 28 D N -0.375 120.047 120.400 0.037 0.000 2.194 28 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 28 D C 2.521 178.833 176.300 0.019 0.000 0.964 28 D CA 0.430 54.435 54.000 0.008 0.000 0.846 28 D CB 0.199 40.983 40.800 -0.027 0.000 0.962 28 D HN 0.113 nan 8.370 nan 0.000 0.490 29 V N 0.357 120.305 119.914 0.056 0.000 2.488 29 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 29 V C 2.385 178.495 176.094 0.027 0.000 1.046 29 V CA 1.434 63.768 62.300 0.056 0.000 1.053 29 V CB -0.420 31.497 31.823 0.157 0.000 0.679 29 V HN 0.278 nan 8.190 nan 0.000 0.458 30 A N -0.335 122.518 122.820 0.054 0.000 1.930 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 30 A C 2.153 179.746 177.584 0.015 0.000 1.175 30 A CA 1.740 53.795 52.037 0.030 0.000 0.627 30 A CB -0.386 18.642 19.000 0.047 0.000 0.815 30 A HN 0.594 nan 8.150 nan 0.000 0.443 31 E N -1.134 119.077 120.200 0.019 0.000 2.152 31 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 31 E C 2.222 178.832 176.600 0.016 0.000 0.983 31 E CA 0.979 57.389 56.400 0.017 0.000 0.818 31 E CB -0.019 29.690 29.700 0.015 0.000 0.758 31 E HN 0.435 nan 8.360 nan 0.000 0.467 32 R N 0.820 121.318 120.500 -0.004 0.000 2.127 32 R HA 0.020 4.360 4.340 -0.000 0.000 0.217 32 R C 1.812 178.080 176.300 -0.053 0.000 1.074 32 R CA 0.863 56.956 56.100 -0.013 0.000 0.991 32 R CB -0.243 30.032 30.300 -0.042 0.000 0.895 32 R HN 0.147 nan 8.270 nan 0.000 0.450 33 L N 0.035 121.189 121.223 -0.116 0.000 2.313 33 L HA 0.045 4.384 4.340 -0.000 0.000 0.214 33 L C 1.709 178.644 176.870 0.108 0.000 1.119 33 L CA 1.039 55.772 54.840 -0.177 0.000 0.809 33 L CB -0.235 41.724 42.059 -0.166 0.000 0.933 33 L HN 0.269 nan 8.230 nan 0.000 0.449 34 E N -0.026 120.223 120.200 0.082 0.000 2.299 34 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 34 E C 0.511 177.173 176.600 0.104 0.000 0.998 34 E CA 0.217 56.667 56.400 0.084 0.000 0.851 34 E CB 0.362 30.089 29.700 0.046 0.000 0.795 34 E HN 0.377 nan 8.360 nan 0.000 0.492 35 K N 1.345 121.828 120.400 0.138 0.000 2.180 35 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 35 K C -2.478 174.181 176.600 0.097 0.000 1.014 35 K CA -1.798 54.555 56.287 0.111 0.000 0.913 35 K CB 0.199 32.765 32.500 0.110 0.000 1.008 35 K HN -0.194 nan 8.250 nan 0.000 0.490 36 P HA -0.043 nan 4.420 nan 0.000 0.267 36 P C 0.116 177.214 177.300 -0.336 0.000 1.201 36 P CA 0.356 63.389 63.100 -0.112 0.000 0.775 36 P CB 0.479 32.138 31.700 -0.067 0.000 0.854 37 R N 2.162 122.395 120.500 -0.444 0.000 2.105 37 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 37 R C 2.255 178.338 176.300 -0.361 0.000 1.135 37 R CA 1.785 57.499 56.100 -0.643 0.000 0.967 37 R CB -0.311 29.797 30.300 -0.319 0.000 0.861 37 R HN 0.556 nan 8.270 nan 0.000 0.442 38 R N 0.106 120.497 120.500 -0.182 0.000 2.152 38 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 38 R C 1.822 178.100 176.300 -0.036 0.000 1.117 38 R CA 1.786 57.836 56.100 -0.082 0.000 0.981 38 R CB -0.717 29.551 30.300 -0.053 0.000 0.870 38 R HN 0.178 nan 8.270 nan 0.000 0.451 39 T N -2.391 112.147 114.554 -0.027 0.000 3.088 39 T HA 0.015 4.365 4.350 -0.000 0.000 0.259 39 T C 0.558 175.347 174.700 0.148 0.000 1.122 39 T CA -0.078 62.053 62.100 0.053 0.000 1.095 39 T CB -0.451 68.455 68.868 0.063 0.000 0.930 39 T HN 0.366 nan 8.240 nan 0.000 0.508 40 H N 1.127 120.191 119.070 -0.009 0.000 2.757 40 H HA 0.498 5.054 4.556 -0.000 0.000 0.370 40 H C 0.529 175.848 175.328 -0.015 0.000 1.172 40 H CA -0.624 55.416 56.048 -0.013 0.000 1.426 40 H CB 0.592 30.344 29.762 -0.017 0.000 1.438 40 H HN 0.400 nan 8.280 nan 0.000 0.612 41 A N 2.029 124.903 122.820 0.090 0.000 2.409 41 A HA 0.140 4.460 4.320 -0.000 0.000 0.262 41 A C -0.122 177.477 177.584 0.025 0.000 1.113 41 A CA -0.369 51.689 52.037 0.034 0.000 0.790 41 A CB 0.068 19.067 19.000 -0.003 0.000 1.046 41 A HN 0.802 nan 8.150 nan 0.000 0.496 42 E N 1.981 122.194 120.200 0.022 0.000 2.593 42 E HA 0.396 4.746 4.350 -0.000 0.000 0.232 42 E C -1.262 175.348 176.600 0.017 0.000 1.026 42 E CA -0.318 56.091 56.400 0.015 0.000 0.772 42 E CB 1.486 31.197 29.700 0.019 0.000 1.310 42 E HN 0.443 nan 8.360 nan 0.000 0.413 43 V N 2.201 122.122 119.914 0.012 0.000 2.435 43 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 43 V C 0.374 176.488 176.094 0.035 0.000 1.030 43 V CA -1.097 61.219 62.300 0.027 0.000 0.881 43 V CB 1.329 33.169 31.823 0.029 0.000 0.983 43 V HN 0.514 nan 8.190 nan 0.000 0.445 44 N N 2.361 121.086 118.700 0.042 0.000 2.458 44 N HA 0.458 5.198 4.740 -0.000 0.000 0.271 44 N C 1.045 176.586 175.510 0.052 0.000 1.210 44 N CA -0.623 52.454 53.050 0.044 0.000 0.978 44 N CB 1.948 40.457 38.487 0.036 0.000 1.206 44 N HN 0.522 nan 8.380 nan 0.000 0.536 45 L N 0.331 121.584 121.223 0.050 0.000 2.201 45 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 45 L C 2.215 179.103 176.870 0.031 0.000 1.105 45 L CA 1.006 55.875 54.840 0.049 0.000 0.775 45 L CB -0.614 41.472 42.059 0.045 0.000 0.913 45 L HN 0.661 nan 8.230 nan 0.000 0.440 46 G N -0.394 108.418 108.800 0.021 0.000 2.498 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 46 G C 1.796 176.688 174.900 -0.014 0.000 1.119 46 G CA 0.280 45.379 45.100 -0.002 0.000 0.766 46 G HN 0.284 nan 8.290 nan 0.000 0.552 47 R N -0.476 120.041 120.500 0.028 0.000 2.156 47 R HA 0.264 4.604 4.340 -0.000 0.000 0.207 47 R C 2.273 178.629 176.300 0.093 0.000 1.040 47 R CA 0.104 56.248 56.100 0.073 0.000 1.013 47 R CB -0.072 30.310 30.300 0.136 0.000 0.931 47 R HN 0.390 nan 8.270 nan 0.000 0.465 48 I N 0.596 121.209 120.570 0.073 0.000 2.353 48 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 48 I C 2.142 178.284 176.117 0.041 0.000 1.119 48 I CA 0.941 62.289 61.300 0.080 0.000 1.417 48 I CB -0.122 37.927 38.000 0.081 0.000 1.078 48 I HN 0.155 nan 8.210 nan 0.000 0.421 49 E N 1.506 121.708 120.200 0.004 0.000 2.150 49 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 49 E C 2.230 178.781 176.600 -0.081 0.000 0.985 49 E CA 1.357 57.742 56.400 -0.025 0.000 0.814 49 E CB -0.097 29.586 29.700 -0.027 0.000 0.752 49 E HN 0.233 nan 8.360 nan 0.000 0.466 50 R N -1.458 118.939 120.500 -0.171 0.000 2.075 50 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 50 R C 1.364 177.405 176.300 -0.432 0.000 1.114 50 R CA 1.394 57.259 56.100 -0.392 0.000 0.972 50 R CB -0.086 29.807 30.300 -0.678 0.000 0.869 50 R HN 0.318 nan 8.270 nan 0.000 0.437 51 Y N -0.965 119.343 120.300 0.013 0.000 2.444 51 Y HA 0.408 4.958 4.550 -0.000 0.000 0.249 51 Y C 0.527 176.436 175.900 0.014 0.000 1.134 51 Y CA -0.465 57.642 58.100 0.011 0.000 1.261 51 Y CB 0.799 39.264 38.460 0.009 0.000 1.143 51 Y HN 0.058 nan 8.280 nan 0.000 0.523 52 A N 1.231 124.128 122.820 0.128 0.000 2.279 52 A HA 0.631 4.950 4.320 -0.000 0.000 0.303 52 A C -0.321 177.300 177.584 0.061 0.000 1.108 52 A CA -0.503 51.589 52.037 0.092 0.000 0.830 52 A CB 0.602 19.650 19.000 0.080 0.000 1.106 52 A HN 0.375 nan 8.150 nan 0.000 0.493 53 Q N 0.549 120.382 119.800 0.055 0.000 2.451 53 Q HA 0.592 4.932 4.340 -0.000 0.000 0.281 53 Q C -1.041 174.980 176.000 0.035 0.000 1.099 53 Q CA -0.860 54.967 55.803 0.040 0.000 0.806 53 Q CB 1.361 30.123 28.738 0.040 0.000 1.419 53 Q HN 0.667 nan 8.270 nan 0.000 0.427 54 E N 0.928 121.142 120.200 0.024 0.000 2.404 54 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 54 E C -0.565 176.043 176.600 0.014 0.000 1.074 54 E CA 0.201 56.612 56.400 0.018 0.000 0.917 54 E CB 0.250 29.956 29.700 0.009 0.000 0.965 54 E HN 0.677 nan 8.360 nan 0.000 0.433 55 D N 1.273 121.678 120.400 0.009 0.000 2.945 55 D HA -0.199 4.441 4.640 -0.000 0.000 0.225 55 D C -0.397 175.908 176.300 0.008 0.000 1.158 55 D CA 1.228 55.224 54.000 -0.007 0.000 0.805 55 D CB -0.635 40.143 40.800 -0.037 0.000 1.098 55 D HN 0.527 nan 8.370 nan 0.000 0.426 56 E N 0.488 120.713 120.200 0.041 0.000 2.283 56 E HA 0.218 4.568 4.350 -0.000 0.000 0.258 56 E C -0.842 175.799 176.600 0.070 0.000 0.893 56 E CA -0.362 56.081 56.400 0.071 0.000 0.798 56 E CB 1.015 30.758 29.700 0.071 0.000 1.242 56 E HN -0.149 nan 8.360 nan 0.000 0.414 57 T N 2.517 117.121 114.554 0.083 0.000 2.902 57 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 57 T C 0.170 174.922 174.700 0.087 0.000 1.012 57 T CA -0.230 61.926 62.100 0.094 0.000 1.151 57 T CB 0.677 69.620 68.868 0.125 0.000 0.946 57 T HN 0.187 nan 8.240 nan 0.000 0.542 58 V N 4.788 124.761 119.914 0.098 0.000 2.432 58 V HA 0.241 4.361 4.120 -0.000 0.000 0.271 58 V C 0.282 176.441 176.094 0.110 0.000 1.046 58 V CA -0.589 61.767 62.300 0.093 0.000 0.945 58 V CB 1.140 33.023 31.823 0.101 0.000 0.992 58 V HN 0.653 nan 8.190 nan 0.000 0.471 59 V N 6.275 126.239 119.914 0.083 0.000 2.357 59 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 59 V C -0.094 176.032 176.094 0.053 0.000 1.018 59 V CA -0.430 61.931 62.300 0.101 0.000 0.841 59 V CB 1.964 33.864 31.823 0.128 0.000 0.991 59 V HN 0.631 nan 8.190 nan 0.000 0.437 60 V N 8.632 128.565 119.914 0.032 0.000 2.347 60 V HA 0.356 4.476 4.120 -0.000 0.000 0.280 60 V C -1.720 174.349 176.094 -0.042 0.000 1.021 60 V CA -1.432 60.857 62.300 -0.018 0.000 0.847 60 V CB 2.051 33.840 31.823 -0.057 0.000 0.990 60 V HN 0.768 nan 8.190 nan 0.000 0.444 61 P HA 0.298 nan 4.420 nan 0.000 0.220 61 P C 0.341 177.552 177.300 -0.149 0.000 1.778 61 P CA 0.498 63.547 63.100 -0.085 0.000 0.912 61 P CB 0.613 32.272 31.700 -0.067 0.000 1.861 62 G N -0.025 108.699 108.800 -0.127 0.000 2.637 62 G HA2 0.210 4.170 3.960 -0.000 0.000 0.112 62 G HA3 0.210 4.170 3.960 -0.000 0.000 0.112 62 G C -1.642 173.183 174.900 -0.124 0.000 1.181 62 G CA -0.421 44.619 45.100 -0.099 0.000 1.150 62 G HN 0.196 nan 8.290 nan 0.000 0.561 63 K N 0.092 120.434 120.400 -0.096 0.000 2.316 63 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 63 K C -1.197 175.322 176.600 -0.136 0.000 0.934 63 K CA -0.557 55.640 56.287 -0.150 0.000 0.802 63 K CB 2.355 34.812 32.500 -0.072 0.000 1.171 63 K HN 0.259 nan 8.250 nan 0.000 0.426 64 V N 5.563 125.352 119.914 -0.209 0.000 2.407 64 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 64 V C -0.012 176.101 176.094 0.032 0.000 1.037 64 V CA -0.739 61.521 62.300 -0.067 0.000 0.900 64 V CB 0.980 32.796 31.823 -0.012 0.000 0.983 64 V HN 0.667 nan 8.190 nan 0.000 0.459 65 L N 3.144 124.393 121.223 0.045 0.000 2.332 65 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 65 L C 1.411 178.321 176.870 0.065 0.000 1.016 65 L CA -0.521 54.352 54.840 0.054 0.000 0.809 65 L CB 1.253 43.333 42.059 0.035 0.000 1.280 65 L HN 0.714 nan 8.230 nan 0.000 0.447 66 G N -0.083 108.751 108.800 0.058 0.000 3.383 66 G HA2 0.078 4.038 3.960 -0.000 0.000 0.251 66 G HA3 0.078 4.038 3.960 -0.000 0.000 0.251 66 G C 0.255 175.178 174.900 0.037 0.000 1.203 66 G CA -0.078 45.053 45.100 0.051 0.000 0.852 66 G HN 0.432 nan 8.290 nan 0.000 0.531 67 S N 0.118 115.838 115.700 0.033 0.000 2.565 67 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 67 S C 0.762 175.376 174.600 0.023 0.000 1.309 67 S CA 0.506 58.721 58.200 0.025 0.000 1.043 67 S CB 1.228 64.441 63.200 0.022 0.000 0.939 67 S HN 1.272 nan 8.310 nan 0.000 0.504 68 G N 1.176 109.985 108.800 0.016 0.000 2.685 68 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.387 68 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.387 68 G C -1.101 173.806 174.900 0.011 0.000 1.324 68 G CA -0.652 44.455 45.100 0.011 0.000 0.878 68 G HN 0.872 nan 8.290 nan 0.000 0.527 69 V N 0.147 120.063 119.914 0.005 0.000 2.513 69 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 69 V C 0.066 176.162 176.094 0.003 0.000 1.035 69 V CA -0.607 61.695 62.300 0.004 0.000 0.889 69 V CB 1.543 33.366 31.823 -0.001 0.000 0.988 69 V HN 1.170 nan 8.190 nan 0.000 0.440 70 L N 3.783 125.011 121.223 0.007 0.000 2.343 70 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 70 L C 0.423 177.296 176.870 0.004 0.000 0.996 70 L CA 0.639 55.485 54.840 0.009 0.000 0.831 70 L CB 1.777 43.848 42.059 0.021 0.000 1.232 70 L HN 0.714 nan 8.230 nan 0.000 0.413 71 Q N 2.291 122.091 119.800 0.000 0.000 2.402 71 Q HA 0.234 4.574 4.340 -0.000 0.000 0.231 71 Q C -0.160 175.840 176.000 0.001 0.000 0.888 71 Q CA 0.053 55.855 55.803 -0.001 0.000 0.938 71 Q CB 0.664 29.399 28.738 -0.005 0.000 1.086 71 Q HN 0.552 nan 8.270 nan 0.000 0.543 72 K N 1.824 122.226 120.400 0.003 0.000 2.382 72 K HA -0.014 4.306 4.320 -0.000 0.000 0.275 72 K C -0.447 176.159 176.600 0.010 0.000 1.009 72 K CA 0.052 56.343 56.287 0.007 0.000 0.970 72 K CB 0.425 32.931 32.500 0.010 0.000 0.934 72 K HN -0.100 nan 8.250 nan 0.000 0.479 73 D N 3.227 123.632 120.400 0.008 0.000 2.619 73 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 73 D C -0.751 175.558 176.300 0.014 0.000 1.133 73 D CA -0.401 53.603 54.000 0.008 0.000 1.017 73 D CB -0.154 40.648 40.800 0.003 0.000 1.077 73 D HN 0.242 nan 8.370 nan 0.000 0.503 74 V N -0.343 119.584 119.914 0.022 0.000 2.732 74 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 74 V C 0.467 176.585 176.094 0.040 0.000 1.053 74 V CA -0.798 61.523 62.300 0.035 0.000 0.957 74 V CB 1.794 33.645 31.823 0.048 0.000 1.018 74 V HN 0.115 nan 8.190 nan 0.000 0.452 75 T N 3.269 117.855 114.554 0.052 0.000 2.753 75 T HA 0.548 4.898 4.350 -0.000 0.000 0.297 75 T C -0.247 174.515 174.700 0.103 0.000 0.981 75 T CA -0.172 61.965 62.100 0.062 0.000 0.956 75 T CB 0.953 69.856 68.868 0.060 0.000 0.936 75 T HN 0.656 nan 8.240 nan 0.000 0.463 76 V N 3.184 123.176 119.914 0.131 0.000 2.394 76 V HA 0.736 4.856 4.120 -0.000 0.000 0.282 76 V C 0.260 176.558 176.094 0.340 0.000 1.031 76 V CA -0.950 61.484 62.300 0.224 0.000 0.881 76 V CB 1.190 33.185 31.823 0.288 0.000 0.982 76 V HN 0.996 nan 8.190 nan 0.000 0.451 77 A N 4.180 127.171 122.820 0.285 0.000 2.303 77 A HA 0.978 5.298 4.320 -0.000 0.000 0.320 77 A C -0.076 177.591 177.584 0.137 0.000 1.192 77 A CA -0.020 52.187 52.037 0.284 0.000 0.821 77 A CB 1.287 20.426 19.000 0.231 0.000 1.188 77 A HN 1.421 nan 8.150 nan 0.000 0.492 78 A N 1.571 124.389 122.820 -0.002 0.000 2.588 78 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 78 A C 0.527 177.961 177.584 -0.249 0.000 1.136 78 A CA -0.043 51.810 52.037 -0.306 0.000 0.681 78 A CB 0.092 18.619 19.000 -0.789 0.000 1.282 78 A HN 1.107 nan 8.150 nan 0.000 0.421 79 V N 0.045 119.822 119.914 -0.228 0.000 2.453 79 V HA 0.080 4.199 4.120 -0.000 0.000 0.247 79 V C 0.567 176.586 176.094 -0.125 0.000 1.048 79 V CA 2.386 64.607 62.300 -0.131 0.000 1.049 79 V CB -0.587 31.175 31.823 -0.102 0.000 0.672 79 V HN 0.850 nan 8.190 nan 0.000 0.457 80 D N -2.681 117.564 120.400 -0.259 0.000 2.648 80 D HA 0.438 5.078 4.640 -0.000 0.000 0.244 80 D C -1.748 174.316 176.300 -0.393 0.000 1.244 80 D CA -0.499 53.405 54.000 -0.160 0.000 0.772 80 D CB 1.838 42.615 40.800 -0.039 0.000 1.379 80 D HN -0.048 nan 8.370 nan 0.000 0.428 81 F N 0.513 120.473 119.950 0.017 0.000 2.563 81 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 81 F C 0.957 176.766 175.800 0.016 0.000 1.076 81 F CA -0.761 57.250 58.000 0.018 0.000 0.921 81 F CB 1.935 40.944 39.000 0.016 0.000 1.209 81 F HN 0.179 nan 8.300 nan 0.000 0.462 82 S N 0.327 116.143 115.700 0.194 0.000 2.624 82 S HA 0.408 4.878 4.470 -0.000 0.000 0.263 82 S C 1.243 175.913 174.600 0.116 0.000 1.287 82 S CA -0.180 58.091 58.200 0.117 0.000 0.990 82 S CB 1.152 64.400 63.200 0.080 0.000 0.950 82 S HN 0.918 nan 8.310 nan 0.000 0.561 83 G N 0.502 109.346 108.800 0.073 0.000 2.440 83 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 83 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 83 G C 1.216 176.142 174.900 0.043 0.000 1.154 83 G CA 1.332 46.462 45.100 0.051 0.000 0.767 83 G HN 0.743 nan 8.290 nan 0.000 0.552 84 T N 1.295 115.876 114.554 0.045 0.000 2.904 84 T HA 0.184 4.534 4.350 -0.000 0.000 0.267 84 T C 2.802 177.531 174.700 0.047 0.000 1.059 84 T CA 1.182 63.304 62.100 0.037 0.000 1.137 84 T CB -0.240 68.648 68.868 0.033 0.000 0.879 84 T HN 0.377 nan 8.240 nan 0.000 0.467 85 A N 1.703 124.571 122.820 0.081 0.000 1.845 85 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 85 A C 2.181 179.813 177.584 0.080 0.000 1.195 85 A CA 1.964 54.071 52.037 0.116 0.000 0.616 85 A CB -0.745 18.377 19.000 0.203 0.000 0.832 85 A HN 0.563 nan 8.150 nan 0.000 0.443 86 E N -1.088 119.142 120.200 0.050 0.000 2.160 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 86 E C 1.963 178.510 176.600 -0.088 0.000 0.991 86 E CA 1.628 57.956 56.400 -0.119 0.000 0.810 86 E CB -0.121 29.499 29.700 -0.133 0.000 0.742 86 E HN 0.588 nan 8.360 nan 0.000 0.466 87 T N 0.440 114.976 114.554 -0.031 0.000 2.737 87 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 87 T C 1.665 176.353 174.700 -0.021 0.000 1.038 87 T CA 1.227 63.312 62.100 -0.025 0.000 1.144 87 T CB -0.059 68.804 68.868 -0.008 0.000 0.866 87 T HN 0.130 nan 8.240 nan 0.000 0.434 88 K N 0.421 120.819 120.400 -0.004 0.000 2.148 88 K HA 0.083 4.402 4.320 -0.000 0.000 0.204 88 K C 2.128 178.726 176.600 -0.004 0.000 1.050 88 K CA 0.900 57.188 56.287 0.002 0.000 0.942 88 K CB -0.190 32.320 32.500 0.017 0.000 0.724 88 K HN 0.357 nan 8.250 nan 0.000 0.446 89 I N 1.057 121.618 120.570 -0.014 0.000 2.333 89 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 89 I C 1.392 177.483 176.117 -0.044 0.000 1.106 89 I CA 1.005 62.291 61.300 -0.022 0.000 1.411 89 I CB -0.154 37.825 38.000 -0.034 0.000 1.082 89 I HN 0.039 nan 8.210 nan 0.000 0.420 90 D N 0.644 121.002 120.400 -0.069 0.000 2.309 90 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 90 D C 2.127 178.405 176.300 -0.038 0.000 0.968 90 D CA 0.907 54.868 54.000 -0.064 0.000 0.882 90 D CB -0.095 40.657 40.800 -0.079 0.000 0.918 90 D HN 0.445 nan 8.370 nan 0.000 0.503 91 Q N -0.419 119.364 119.800 -0.028 0.000 2.187 91 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 91 Q C 2.034 178.026 176.000 -0.014 0.000 0.957 91 Q CA 0.922 56.714 55.803 -0.018 0.000 0.857 91 Q CB 0.538 29.268 28.738 -0.012 0.000 0.929 91 Q HN 0.338 nan 8.270 nan 0.000 0.453 92 V N -6.014 113.892 119.914 -0.012 0.000 3.539 92 V HA 0.489 4.609 4.120 -0.000 0.000 0.262 92 V C 0.705 176.795 176.094 -0.007 0.000 1.381 92 V CA 0.477 62.773 62.300 -0.007 0.000 1.060 92 V CB 0.713 32.535 31.823 -0.002 0.000 0.842 92 V HN 0.189 nan 8.190 nan 0.000 0.445 93 G N -0.213 108.580 108.800 -0.011 0.000 3.100 93 G HA2 0.614 4.574 3.960 -0.000 0.000 0.174 93 G HA3 0.614 4.574 3.960 -0.000 0.000 0.174 93 G C -1.457 173.428 174.900 -0.025 0.000 1.136 93 G CA -0.092 45.002 45.100 -0.010 0.000 0.881 93 G HN 0.248 nan 8.290 nan 0.000 0.616 94 E N -0.461 119.722 120.200 -0.027 0.000 2.278 94 E HA 0.553 4.903 4.350 -0.000 0.000 0.272 94 E C -1.020 175.527 176.600 -0.089 0.000 0.890 94 E CA -0.844 55.523 56.400 -0.056 0.000 0.770 94 E CB 1.982 31.663 29.700 -0.032 0.000 1.212 94 E HN 0.664 nan 8.360 nan 0.000 0.415 95 A N 3.805 126.497 122.820 -0.214 0.000 2.279 95 A HA 0.535 4.855 4.320 -0.000 0.000 0.306 95 A C -0.673 176.683 177.584 -0.379 0.000 1.300 95 A CA -0.393 51.356 52.037 -0.479 0.000 0.925 95 A CB 0.575 19.031 19.000 -0.906 0.000 1.152 95 A HN 0.316 nan 8.150 nan 0.000 0.544 96 V N 2.646 122.490 119.914 -0.117 0.000 2.715 96 V HA 0.534 4.653 4.120 -0.000 0.000 0.310 96 V C 0.722 176.960 176.094 0.241 0.000 1.054 96 V CA -0.329 61.991 62.300 0.035 0.000 0.928 96 V CB 2.116 33.980 31.823 0.067 0.000 1.007 96 V HN 1.060 nan 8.190 nan 0.000 0.437 97 S N 3.538 119.347 115.700 0.180 0.000 2.580 97 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 97 S C 0.795 175.454 174.600 0.097 0.000 1.329 97 S CA -0.348 57.975 58.200 0.207 0.000 1.036 97 S CB 0.990 64.260 63.200 0.116 0.000 0.919 97 S HN 0.571 nan 8.310 nan 0.000 0.515 98 L N 1.893 123.146 121.223 0.050 0.000 2.265 98 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 98 L C 2.232 179.007 176.870 -0.159 0.000 1.117 98 L CA 1.767 56.580 54.840 -0.046 0.000 0.782 98 L CB -0.882 41.145 42.059 -0.053 0.000 0.914 98 L HN 0.850 nan 8.230 nan 0.000 0.441 99 E N -1.138 119.002 120.200 -0.100 0.000 2.152 99 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 99 E C 2.179 178.705 176.600 -0.123 0.000 0.983 99 E CA 1.035 57.362 56.400 -0.122 0.000 0.818 99 E CB -0.064 29.596 29.700 -0.066 0.000 0.758 99 E HN 0.584 nan 8.360 nan 0.000 0.467 100 Q N -0.291 119.466 119.800 -0.072 0.000 2.137 100 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 100 Q C 2.189 178.151 176.000 -0.064 0.000 0.960 100 Q CA 0.995 56.768 55.803 -0.050 0.000 0.847 100 Q CB -0.042 28.690 28.738 -0.009 0.000 0.915 100 Q HN 0.271 nan 8.270 nan 0.000 0.448 101 A N 0.942 123.716 122.820 -0.077 0.000 1.978 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 101 A C 1.976 179.445 177.584 -0.192 0.000 1.170 101 A CA 1.120 53.130 52.037 -0.045 0.000 0.636 101 A CB -0.567 18.454 19.000 0.035 0.000 0.810 101 A HN 0.315 nan 8.150 nan 0.000 0.448 102 I N -1.151 119.143 120.570 -0.459 0.000 2.439 102 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 102 I C 2.469 178.460 176.117 -0.210 0.000 1.139 102 I CA 1.449 62.404 61.300 -0.575 0.000 1.438 102 I CB -0.139 37.490 38.000 -0.619 0.000 1.085 102 I HN 0.476 nan 8.210 nan 0.000 0.427 103 E N 0.867 120.990 120.200 -0.128 0.000 2.122 103 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 103 E C 1.764 178.362 176.600 -0.003 0.000 0.977 103 E CA 0.620 56.987 56.400 -0.054 0.000 0.820 103 E CB 0.228 29.899 29.700 -0.048 0.000 0.770 103 E HN 0.404 nan 8.360 nan 0.000 0.462 104 N N 0.950 119.658 118.700 0.014 0.000 2.331 104 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 104 N C 0.336 175.903 175.510 0.096 0.000 1.019 104 N CA 0.765 53.846 53.050 0.050 0.000 0.881 104 N CB 0.051 38.571 38.487 0.055 0.000 0.972 104 N HN 0.033 nan 8.380 nan 0.000 0.435 105 N N 0.070 118.860 118.700 0.150 0.000 2.726 105 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 105 N C -2.303 173.428 175.510 0.368 0.000 1.530 105 N CA -1.582 51.614 53.050 0.244 0.000 0.772 105 N CB 1.110 39.779 38.487 0.303 0.000 1.220 105 N HN -0.105 nan 8.380 nan 0.000 0.508 106 P HA -0.039 nan 4.420 nan 0.000 0.223 106 P C 0.364 177.890 177.300 0.377 0.000 1.151 106 P CA 0.978 64.243 63.100 0.274 0.000 0.787 106 P CB 0.658 32.429 31.700 0.119 0.000 0.788 107 E N -0.394 119.952 120.200 0.243 0.000 2.435 107 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 107 E C 1.295 177.910 176.600 0.025 0.000 1.029 107 E CA 0.602 57.077 56.400 0.126 0.000 0.865 107 E CB -1.006 28.736 29.700 0.070 0.000 0.833 107 E HN 0.219 nan 8.360 nan 0.000 0.510 108 G N 1.533 110.369 108.800 0.060 0.000 2.338 108 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 108 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 108 G C 0.087 174.822 174.900 -0.274 0.000 1.040 108 G CA 0.477 45.349 45.100 -0.380 0.000 1.004 108 G HN 0.332 nan 8.290 nan 0.000 0.509 109 S N -0.069 115.575 115.700 -0.093 0.000 2.617 109 S HA 0.627 5.097 4.470 -0.000 0.000 0.283 109 S C 0.543 175.128 174.600 -0.026 0.000 1.189 109 S CA -0.207 57.927 58.200 -0.109 0.000 1.036 109 S CB 1.063 64.250 63.200 -0.022 0.000 1.014 109 S HN 0.897 nan 8.310 nan 0.000 0.522 110 H N -1.431 117.607 119.070 -0.053 0.000 2.591 110 H HA -0.118 4.438 4.556 -0.000 0.000 0.325 110 H C -0.737 174.569 175.328 -0.037 0.000 1.096 110 H CA 0.759 56.787 56.048 -0.034 0.000 1.108 110 H CB -1.622 28.135 29.762 -0.009 0.000 1.590 110 H HN 0.589 nan 8.280 nan 0.000 0.399 111 V N 1.489 121.386 119.914 -0.029 0.000 2.760 111 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 111 V C -0.435 175.622 176.094 -0.062 0.000 1.077 111 V CA -0.955 61.316 62.300 -0.049 0.000 0.910 111 V CB 2.594 34.328 31.823 -0.148 0.000 1.008 111 V HN 0.454 nan 8.190 nan 0.000 0.424 112 R N 4.688 125.176 120.500 -0.019 0.000 2.343 112 R HA 0.676 5.016 4.340 -0.000 0.000 0.320 112 R C -1.521 174.771 176.300 -0.014 0.000 0.956 112 R CA -0.310 55.781 56.100 -0.015 0.000 0.836 112 R CB 1.701 32.014 30.300 0.020 0.000 1.151 112 R HN 0.558 nan 8.270 nan 0.000 0.450 113 V N 6.531 126.422 119.914 -0.038 0.000 2.455 113 V HA 0.332 4.452 4.120 -0.000 0.000 0.273 113 V C 0.099 176.180 176.094 -0.022 0.000 1.045 113 V CA -0.296 61.985 62.300 -0.031 0.000 0.976 113 V CB 0.954 32.747 31.823 -0.051 0.000 0.993 113 V HN 0.612 nan 8.190 nan 0.000 0.475 114 I N 6.323 126.893 120.570 -0.001 0.000 2.498 114 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 114 I C 0.074 176.195 176.117 0.005 0.000 1.032 114 I CA -0.432 60.874 61.300 0.009 0.000 1.073 114 I CB 2.034 40.067 38.000 0.055 0.000 1.251 114 I HN 0.806 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.499 120.500 -0.001 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.102 56.100 0.003 0.000 0.921 115 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535