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 1eqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 S N -1.480 114.225 115.700 0.007 0.000 4.636 2 S HA 0.197 4.666 4.470 -0.000 0.000 0.044 2 S C -0.004 174.601 174.600 0.009 0.000 0.860 2 S CA 0.484 58.689 58.200 0.007 0.000 0.895 2 S CB -0.620 62.584 63.200 0.007 0.000 0.432 2 S HN 0.773 nan 8.310 nan 0.000 0.796 3 R N 1.704 122.210 120.500 0.009 0.000 2.242 3 R HA 0.822 5.162 4.340 -0.000 0.000 0.138 3 R C 1.107 177.414 176.300 0.012 0.000 2.004 3 R CA 1.523 57.630 56.100 0.011 0.000 1.618 3 R CB -0.472 29.834 30.300 0.011 0.000 1.371 3 R HN 1.079 nan 8.270 nan 0.000 0.480 4 G N -0.679 108.128 108.800 0.012 0.000 2.566 4 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.599 4 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.599 4 G C -1.541 173.367 174.900 0.014 0.000 1.292 4 G CA -0.563 44.545 45.100 0.012 0.000 0.922 4 G HN 0.301 nan 8.290 nan 0.000 0.514 5 V N 1.297 121.220 119.914 0.014 0.000 2.409 5 V HA 0.577 4.696 4.120 -0.000 0.000 0.290 5 V C -0.131 175.973 176.094 0.017 0.000 1.017 5 V CA -0.485 61.825 62.300 0.016 0.000 0.841 5 V CB 1.518 33.350 31.823 0.015 0.000 1.003 5 V HN 0.971 nan 8.190 nan 0.000 0.426 6 N N 4.605 123.316 118.700 0.019 0.000 2.621 6 N HA 0.382 5.122 4.740 -0.000 0.000 0.237 6 N C -0.859 174.661 175.510 0.018 0.000 0.997 6 N CA -0.392 52.670 53.050 0.020 0.000 0.918 6 N CB 1.011 39.512 38.487 0.024 0.000 1.122 6 N HN 0.712 nan 8.380 nan 0.000 0.510 7 K N 2.514 122.923 120.400 0.014 0.000 2.427 7 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 7 K C -1.627 174.972 176.600 -0.001 0.000 0.931 7 K CA -0.740 55.552 56.287 0.007 0.000 0.793 7 K CB 1.482 33.989 32.500 0.011 0.000 1.211 7 K HN 0.174 nan 8.250 nan 0.000 0.426 8 V N 5.250 125.152 119.914 -0.020 0.000 2.604 8 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 8 V C -0.391 175.645 176.094 -0.098 0.000 1.043 8 V CA -0.819 61.457 62.300 -0.040 0.000 0.888 8 V CB 1.645 33.449 31.823 -0.031 0.000 0.995 8 V HN 0.717 nan 8.190 nan 0.000 0.429 9 I N 5.307 125.813 120.570 -0.108 0.000 2.465 9 I HA 0.578 4.748 4.170 -0.000 0.000 0.291 9 I C -1.042 174.948 176.117 -0.212 0.000 1.014 9 I CA -0.467 60.722 61.300 -0.184 0.000 1.093 9 I CB 1.963 39.927 38.000 -0.060 0.000 1.267 9 I HN 0.364 nan 8.210 nan 0.000 0.431 10 L N 6.586 127.612 121.223 -0.328 0.000 2.445 10 L HA 0.626 4.965 4.340 -0.000 0.000 0.262 10 L C -1.153 175.591 176.870 -0.209 0.000 0.974 10 L CA -0.904 53.761 54.840 -0.292 0.000 0.822 10 L CB 2.657 44.488 42.059 -0.380 0.000 1.339 10 L HN 0.183 nan 8.230 nan 0.000 0.409 11 V N 1.611 121.452 119.914 -0.121 0.000 2.409 11 V HA 0.902 5.021 4.120 -0.000 0.000 0.290 11 V C 0.104 176.149 176.094 -0.083 0.000 1.017 11 V CA -0.186 62.096 62.300 -0.030 0.000 0.841 11 V CB 1.438 33.281 31.823 0.034 0.000 1.003 11 V HN 0.952 nan 8.190 nan 0.000 0.426 12 G N 3.916 112.670 108.800 -0.077 0.000 2.600 12 G HA2 0.458 4.417 3.960 -0.000 0.000 0.293 12 G HA3 0.458 4.417 3.960 -0.000 0.000 0.293 12 G C -1.651 173.220 174.900 -0.049 0.000 1.408 12 G CA -0.888 44.158 45.100 -0.090 0.000 0.782 12 G HN 0.573 nan 8.290 nan 0.000 0.482 13 N N -0.469 118.200 118.700 -0.051 0.000 2.399 13 N HA 0.515 5.255 4.740 -0.000 0.000 0.295 13 N C -0.864 174.678 175.510 0.053 0.000 1.048 13 N CA -0.728 52.321 53.050 -0.002 0.000 0.886 13 N CB 2.279 40.763 38.487 -0.005 0.000 1.185 13 N HN 0.182 nan 8.380 nan 0.000 0.487 14 L N 1.155 122.424 121.223 0.077 0.000 2.453 14 L HA 0.182 4.521 4.340 -0.000 0.000 0.272 14 L C 1.684 178.668 176.870 0.189 0.000 1.182 14 L CA 0.489 55.403 54.840 0.123 0.000 0.858 14 L CB 0.445 42.551 42.059 0.079 0.000 1.120 14 L HN 0.829 nan 8.230 nan 0.000 0.474 15 G N 2.009 110.998 108.800 0.315 0.000 2.838 15 G HA2 0.129 4.088 3.960 -0.000 0.000 0.210 15 G HA3 0.129 4.088 3.960 -0.000 0.000 0.210 15 G C 0.199 175.169 174.900 0.116 0.000 1.153 15 G CA 0.144 45.453 45.100 0.348 0.000 0.778 15 G HN 0.665 nan 8.290 nan 0.000 0.539 16 Q N 0.063 119.909 119.800 0.078 0.000 2.435 16 Q HA 0.294 4.634 4.340 -0.000 0.000 0.282 16 Q C -1.757 174.259 176.000 0.027 0.000 1.020 16 Q CA -1.034 54.783 55.803 0.023 0.000 0.820 16 Q CB 1.265 29.992 28.738 -0.019 0.000 1.436 16 Q HN 0.006 nan 8.270 nan 0.000 0.395 17 D N 1.962 122.371 120.400 0.015 0.000 2.370 17 D HA 0.065 4.705 4.640 -0.000 0.000 0.235 17 D C -2.093 174.208 176.300 0.001 0.000 1.228 17 D CA -0.422 53.585 54.000 0.011 0.000 0.884 17 D CB 0.107 40.909 40.800 0.004 0.000 1.201 17 D HN 0.366 nan 8.370 nan 0.000 0.456 18 P HA 0.022 nan 4.420 nan 0.000 0.264 18 P C -0.408 176.876 177.300 -0.026 0.000 1.193 18 P CA 0.419 63.507 63.100 -0.019 0.000 0.763 18 P CB 0.390 32.074 31.700 -0.027 0.000 0.810 19 E N 2.960 123.138 120.200 -0.037 0.000 2.069 19 E HA 0.182 4.532 4.350 -0.000 0.000 0.254 19 E C -0.315 176.254 176.600 -0.052 0.000 1.088 19 E CA -0.468 55.908 56.400 -0.040 0.000 1.017 19 E CB -0.008 29.665 29.700 -0.046 0.000 1.226 19 E HN 0.133 nan 8.360 nan 0.000 0.458 20 V N 2.608 122.498 119.914 -0.039 0.000 3.441 20 V HA 0.418 4.537 4.120 -0.000 0.000 0.300 20 V C 0.635 176.713 176.094 -0.026 0.000 1.091 20 V CA -0.311 61.959 62.300 -0.050 0.000 1.099 20 V CB 0.987 32.807 31.823 -0.005 0.000 1.138 20 V HN 0.605 nan 8.190 nan 0.000 0.471 21 R N -0.540 119.926 120.500 -0.057 0.000 3.429 21 R HA 0.262 4.602 4.340 -0.000 0.000 0.277 21 R C -2.385 173.844 176.300 -0.119 0.000 0.978 21 R CA -0.769 55.351 56.100 0.034 0.000 0.891 21 R CB 0.640 30.940 30.300 -0.001 0.000 1.299 21 R HN 0.618 nan 8.270 nan 0.000 0.541 22 Y N 1.948 122.250 120.300 0.004 0.000 2.562 22 Y HA 0.688 5.238 4.550 -0.000 0.000 0.343 22 Y C 0.994 176.902 175.900 0.013 0.000 1.025 22 Y CA -0.652 57.456 58.100 0.014 0.000 1.082 22 Y CB 1.897 40.361 38.460 0.007 0.000 1.264 22 Y HN 0.600 nan 8.280 nan 0.000 0.478 23 M N 0.706 120.392 119.600 0.143 0.000 3.053 23 M HA 0.723 5.203 4.480 -0.000 0.000 0.281 23 M C -2.991 173.352 176.300 0.073 0.000 1.304 23 M CA -2.074 53.276 55.300 0.082 0.000 0.767 23 M CB 1.839 34.466 32.600 0.045 0.000 1.730 23 M HN 0.223 nan 8.290 nan 0.000 0.437 24 P HA 0.057 nan 4.420 nan 0.000 0.269 24 P C -0.649 176.668 177.300 0.028 0.000 1.211 24 P CA 0.718 63.836 63.100 0.030 0.000 0.781 24 P CB 0.174 31.883 31.700 0.015 0.000 0.877 25 N N -0.810 117.904 118.700 0.024 0.000 2.946 25 N HA -0.217 4.522 4.740 -0.000 0.000 0.228 25 N C 0.633 176.169 175.510 0.044 0.000 0.873 25 N CA 1.135 54.197 53.050 0.021 0.000 1.029 25 N CB -1.737 36.752 38.487 0.003 0.000 1.047 25 N HN 0.944 nan 8.380 nan 0.000 0.612 26 G N 0.953 109.796 108.800 0.071 0.000 2.623 26 G HA2 0.039 3.999 3.960 -0.000 0.000 0.281 26 G HA3 0.039 3.999 3.960 -0.000 0.000 0.281 26 G C 0.117 175.111 174.900 0.158 0.000 1.087 26 G CA 0.239 45.420 45.100 0.134 0.000 1.244 26 G HN 0.701 nan 8.290 nan 0.000 0.544 27 G N -0.270 108.602 108.800 0.120 0.000 2.389 27 G HA2 0.873 4.832 3.960 -0.000 0.000 0.328 27 G HA3 0.873 4.832 3.960 -0.000 0.000 0.328 27 G C 0.225 175.037 174.900 -0.147 0.000 1.133 27 G CA 0.295 45.414 45.100 0.031 0.000 0.891 27 G HN 1.767 nan 8.290 nan 0.000 0.485 28 A N 1.115 123.821 122.820 -0.190 0.000 2.276 28 A HA 0.633 4.952 4.320 -0.000 0.000 0.300 28 A C -0.477 176.986 177.584 -0.203 0.000 1.235 28 A CA -0.430 51.336 52.037 -0.452 0.000 0.867 28 A CB 0.855 19.727 19.000 -0.214 0.000 1.137 28 A HN 0.990 nan 8.150 nan 0.000 0.527 29 V N 2.543 122.285 119.914 -0.286 0.000 2.509 29 V HA 0.546 4.666 4.120 -0.000 0.000 0.289 29 V C 0.349 176.322 176.094 -0.201 0.000 1.026 29 V CA -0.403 61.809 62.300 -0.148 0.000 0.872 29 V CB 1.061 32.880 31.823 -0.007 0.000 1.017 29 V HN 1.181 nan 8.190 nan 0.000 0.436 30 A N 3.574 126.266 122.820 -0.214 0.000 2.327 30 A HA 0.770 5.090 4.320 -0.000 0.000 0.283 30 A C 0.098 177.575 177.584 -0.178 0.000 1.127 30 A CA -0.369 51.568 52.037 -0.167 0.000 0.810 30 A CB 0.304 19.225 19.000 -0.132 0.000 1.066 30 A HN 0.836 nan 8.150 nan 0.000 0.492 31 N N 1.147 119.775 118.700 -0.121 0.000 2.813 31 N HA 0.298 5.038 4.740 -0.000 0.000 0.282 31 N C -0.386 175.091 175.510 -0.056 0.000 1.748 31 N CA -0.256 52.733 53.050 -0.101 0.000 0.860 31 N CB 0.694 39.128 38.487 -0.089 0.000 1.204 31 N HN 0.738 nan 8.380 nan 0.000 0.490 32 I N -2.032 118.510 120.570 -0.047 0.000 2.662 32 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 32 I C -0.389 175.749 176.117 0.035 0.000 1.046 32 I CA -0.051 61.246 61.300 -0.003 0.000 1.361 32 I CB 1.213 39.212 38.000 -0.002 0.000 1.429 32 I HN -0.022 nan 8.210 nan 0.000 0.558 33 T N 7.404 122.012 114.554 0.091 0.000 2.821 33 T HA 0.465 4.815 4.350 -0.000 0.000 0.307 33 T C 0.012 174.895 174.700 0.305 0.000 1.034 33 T CA -0.411 61.800 62.100 0.184 0.000 0.953 33 T CB 0.610 69.576 68.868 0.164 0.000 0.968 33 T HN 0.400 nan 8.240 nan 0.000 0.462 34 L N 2.464 123.834 121.223 0.245 0.000 2.439 34 L HA 0.733 5.073 4.340 -0.000 0.000 0.261 34 L C 0.371 177.341 176.870 0.167 0.000 1.153 34 L CA -0.758 54.179 54.840 0.162 0.000 0.808 34 L CB 0.928 42.985 42.059 -0.002 0.000 1.126 34 L HN 0.629 nan 8.230 nan 0.000 0.460 35 A N 1.084 123.801 122.820 -0.171 0.000 2.357 35 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 35 A C -0.264 177.122 177.584 -0.330 0.000 1.121 35 A CA -0.508 51.167 52.037 -0.604 0.000 0.742 35 A CB 1.218 19.263 19.000 -1.591 0.000 1.181 35 A HN 0.682 nan 8.150 nan 0.000 0.454 36 T N -0.388 114.086 114.554 -0.135 0.000 2.944 36 T HA 0.850 5.200 4.350 -0.000 0.000 0.284 36 T C 0.089 174.710 174.700 -0.132 0.000 1.010 36 T CA -0.554 61.498 62.100 -0.081 0.000 1.025 36 T CB 1.430 70.326 68.868 0.046 0.000 1.079 36 T HN 0.641 nan 8.240 nan 0.000 0.516 37 S N 0.394 116.039 115.700 -0.093 0.000 2.564 37 S HA 0.595 5.064 4.470 -0.000 0.000 0.274 37 S C -1.344 173.237 174.600 -0.032 0.000 1.124 37 S CA -1.052 57.090 58.200 -0.096 0.000 0.869 37 S CB 1.798 64.924 63.200 -0.123 0.000 1.105 37 S HN 0.823 nan 8.310 nan 0.000 0.472 38 E N 1.518 121.701 120.200 -0.029 0.000 2.317 38 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 38 E C -1.040 175.523 176.600 -0.062 0.000 0.899 38 E CA -0.415 56.022 56.400 0.063 0.000 0.814 38 E CB 1.859 31.699 29.700 0.235 0.000 1.296 38 E HN 0.649 nan 8.360 nan 0.000 0.404 39 S N 1.553 117.230 115.700 -0.040 0.000 2.713 39 S HA 0.687 5.157 4.470 -0.000 0.000 0.283 39 S C -0.458 174.184 174.600 0.069 0.000 1.161 39 S CA -0.630 57.463 58.200 -0.178 0.000 0.999 39 S CB 0.792 63.926 63.200 -0.111 0.000 1.039 39 S HN 0.720 nan 8.310 nan 0.000 0.548 40 W N 0.009 121.305 121.300 -0.007 0.000 0.769 40 W HA 0.342 5.001 4.660 -0.001 0.000 0.324 40 W C -0.628 175.889 176.519 -0.003 0.000 0.907 40 W CA -1.003 56.339 57.345 -0.005 0.000 1.089 40 W CB -0.804 28.653 29.460 -0.005 0.000 1.121 40 W HN 0.902 nan 8.180 nan 0.000 0.499 41 R N 3.068 123.636 120.500 0.114 0.000 2.587 41 R HA 0.197 4.537 4.340 -0.000 0.000 0.268 41 R C -0.378 175.996 176.300 0.122 0.000 0.978 41 R CA 1.610 57.758 56.100 0.080 0.000 1.097 41 R CB 0.273 30.593 30.300 0.034 0.000 0.917 41 R HN 0.439 nan 8.270 nan 0.000 0.414 42 D N 2.433 122.894 120.400 0.101 0.000 2.991 42 D HA -0.035 4.605 4.640 -0.000 0.000 0.135 42 D C -1.440 174.913 176.300 0.087 0.000 0.838 42 D CA -0.498 53.554 54.000 0.087 0.000 1.325 42 D CB 0.332 41.186 40.800 0.090 0.000 5.251 42 D HN 0.528 nan 8.370 nan 0.000 0.705 43 K N 0.018 120.452 120.400 0.058 0.000 6.088 43 K HA -0.046 4.274 4.320 -0.000 0.000 0.624 43 K C -0.412 176.221 176.600 0.055 0.000 1.685 43 K CA 1.320 57.637 56.287 0.050 0.000 1.516 43 K CB -1.131 31.398 32.500 0.047 0.000 1.815 43 K HN 0.699 nan 8.250 nan 0.000 0.319 44 A N 1.748 124.591 122.820 0.039 0.000 2.430 44 A HA 0.695 5.015 4.320 -0.000 0.000 0.155 44 A C 0.473 178.071 177.584 0.022 0.000 1.381 44 A CA 0.583 52.641 52.037 0.034 0.000 2.576 44 A CB 0.540 19.558 19.000 0.030 0.000 2.939 44 A HN 0.551 nan 8.150 nan 0.000 1.219 45 T N -1.669 112.895 114.554 0.015 0.000 3.266 45 T HA 0.402 4.752 4.350 -0.000 0.000 0.264 45 T C 0.727 175.431 174.700 0.007 0.000 0.839 45 T CA 0.761 62.868 62.100 0.011 0.000 0.828 45 T CB 0.205 69.080 68.868 0.010 0.000 1.255 45 T HN 1.462 nan 8.240 nan 0.000 0.652 46 G N 1.075 109.878 108.800 0.004 0.000 3.382 46 G HA2 0.624 4.584 3.960 -0.000 0.000 0.183 46 G HA3 0.624 4.584 3.960 -0.000 0.000 0.183 46 G C -1.494 173.404 174.900 -0.004 0.000 1.246 46 G CA -0.136 44.964 45.100 -0.000 0.000 0.828 46 G HN 0.192 nan 8.290 nan 0.000 0.728 47 E N 0.004 120.199 120.200 -0.009 0.000 2.238 47 E HA 0.650 5.000 4.350 -0.000 0.000 0.267 47 E C 0.053 176.637 176.600 -0.026 0.000 0.887 47 E CA -0.606 55.785 56.400 -0.015 0.000 0.769 47 E CB 0.869 30.562 29.700 -0.012 0.000 1.187 47 E HN 0.438 nan 8.360 nan 0.000 0.416 48 M N 2.671 122.249 119.600 -0.036 0.000 7.119 48 M HA -0.215 4.265 4.480 -0.000 0.000 0.157 48 M C -0.887 175.364 176.300 -0.082 0.000 0.628 48 M CA 1.126 56.390 55.300 -0.060 0.000 1.296 48 M CB -0.565 32.003 32.600 -0.054 0.000 0.551 48 M HN 0.855 nan 8.290 nan 0.000 0.190 49 K N 1.297 121.613 120.400 -0.139 0.000 3.310 49 K HA 0.093 4.413 4.320 -0.000 0.000 0.179 49 K C -0.738 175.638 176.600 -0.374 0.000 1.298 49 K CA -0.175 55.990 56.287 -0.203 0.000 0.711 49 K CB 0.406 32.807 32.500 -0.165 0.000 1.083 49 K HN 0.633 nan 8.250 nan 0.000 0.493 50 E N 1.687 121.705 120.200 -0.302 0.000 2.232 50 E HA 0.334 4.683 4.350 -0.000 0.000 0.265 50 E C -1.394 175.004 176.600 -0.338 0.000 1.001 50 E CA -0.242 55.941 56.400 -0.362 0.000 0.870 50 E CB 1.846 31.416 29.700 -0.216 0.000 1.175 50 E HN 0.479 nan 8.360 nan 0.000 0.407 51 Q N 0.707 120.296 119.800 -0.352 0.000 2.359 51 Q HA 0.416 4.755 4.340 -0.000 0.000 0.274 51 Q C -1.663 174.243 176.000 -0.157 0.000 1.074 51 Q CA -0.624 55.044 55.803 -0.226 0.000 0.810 51 Q CB 1.870 30.470 28.738 -0.231 0.000 1.342 51 Q HN 0.689 nan 8.270 nan 0.000 0.427 52 T N -0.032 114.448 114.554 -0.123 0.000 2.949 52 T HA 0.393 4.742 4.350 -0.000 0.000 0.300 52 T C -0.530 174.024 174.700 -0.243 0.000 0.988 52 T CA -0.927 61.052 62.100 -0.201 0.000 0.993 52 T CB 1.485 70.183 68.868 -0.283 0.000 0.984 52 T HN 0.387 nan 8.240 nan 0.000 0.442 53 E N 2.246 122.316 120.200 -0.218 0.000 2.373 53 E HA 0.202 4.552 4.350 -0.000 0.000 0.267 53 E C -1.118 175.249 176.600 -0.388 0.000 1.032 53 E CA -0.201 56.051 56.400 -0.245 0.000 0.889 53 E CB 0.843 30.379 29.700 -0.273 0.000 0.984 53 E HN 0.738 nan 8.360 nan 0.000 0.425 54 W N 2.272 123.437 121.300 -0.225 0.000 2.362 54 W HA 0.188 4.847 4.660 -0.001 0.000 0.316 54 W C -0.163 176.226 176.519 -0.217 0.000 1.024 54 W CA -0.615 56.662 57.345 -0.114 0.000 1.270 54 W CB 0.695 30.110 29.460 -0.073 0.000 1.273 54 W HN 0.425 nan 8.180 nan 0.000 0.424 55 H N 1.922 121.083 119.070 0.151 0.000 2.487 55 H HA 0.466 5.022 4.556 -0.000 0.000 0.333 55 H C 0.149 175.529 175.328 0.086 0.000 1.114 55 H CA -0.708 55.386 56.048 0.075 0.000 1.310 55 H CB 0.986 30.756 29.762 0.013 0.000 1.462 55 H HN 0.036 nan 8.280 nan 0.000 0.516 56 R N 2.769 123.352 120.500 0.138 0.000 2.346 56 R HA 0.255 4.594 4.340 -0.000 0.000 0.309 56 R C -0.765 175.567 176.300 0.055 0.000 1.119 56 R CA -0.503 55.645 56.100 0.081 0.000 1.112 56 R CB 0.174 30.499 30.300 0.042 0.000 1.132 56 R HN 0.337 nan 8.270 nan 0.000 0.538 57 V N 1.941 121.876 119.914 0.036 0.000 2.953 57 V HA 0.331 4.450 4.120 -0.000 0.000 0.304 57 V C 0.543 176.583 176.094 -0.089 0.000 1.073 57 V CA -0.570 61.715 62.300 -0.025 0.000 1.064 57 V CB 1.878 33.676 31.823 -0.041 0.000 1.047 57 V HN 0.277 nan 8.190 nan 0.000 0.478 58 V N 4.172 123.987 119.914 -0.165 0.000 2.532 58 V HA 0.416 4.536 4.120 -0.000 0.000 0.294 58 V C -0.401 175.378 176.094 -0.525 0.000 1.036 58 V CA -0.317 61.784 62.300 -0.331 0.000 0.876 58 V CB 1.454 33.075 31.823 -0.337 0.000 1.012 58 V HN 0.617 nan 8.190 nan 0.000 0.432 59 L N 4.545 125.462 121.223 -0.510 0.000 2.375 59 L HA 0.736 5.076 4.340 -0.000 0.000 0.268 59 L C -0.756 175.716 176.870 -0.663 0.000 1.058 59 L CA -0.303 54.271 54.840 -0.444 0.000 0.803 59 L CB 1.302 43.234 42.059 -0.212 0.000 1.212 59 L HN 0.410 nan 8.230 nan 0.000 0.451 60 F N -1.059 118.864 119.950 -0.045 0.000 2.692 60 F HA 0.687 5.214 4.527 -0.001 0.000 0.320 60 F C 0.915 176.687 175.800 -0.048 0.000 1.123 60 F CA -0.203 57.764 58.000 -0.055 0.000 0.961 60 F CB 0.828 39.805 39.000 -0.039 0.000 1.383 60 F HN 0.646 nan 8.300 nan 0.000 0.483 61 G N 1.362 110.275 108.800 0.188 0.000 2.602 61 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.317 61 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.317 61 G C 1.260 176.192 174.900 0.054 0.000 1.327 61 G CA 0.933 46.085 45.100 0.087 0.000 0.971 61 G HN 0.941 nan 8.290 nan 0.000 0.540 62 K N -0.862 119.570 120.400 0.053 0.000 2.015 62 K HA -0.185 4.135 4.320 -0.000 0.000 0.220 62 K C 2.775 179.396 176.600 0.034 0.000 1.055 62 K CA 2.378 58.692 56.287 0.045 0.000 0.951 62 K CB -0.399 32.131 32.500 0.050 0.000 0.725 62 K HN 0.323 nan 8.250 nan 0.000 0.449 63 L N 0.704 121.949 121.223 0.036 0.000 2.034 63 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 63 L C 2.705 179.569 176.870 -0.011 0.000 1.077 63 L CA 2.243 57.095 54.840 0.020 0.000 0.769 63 L CB -1.973 40.094 42.059 0.014 0.000 0.890 63 L HN 0.456 nan 8.230 nan 0.000 0.435 64 A N -0.239 122.564 122.820 -0.029 0.000 1.869 64 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 64 A C 2.207 179.752 177.584 -0.065 0.000 1.203 64 A CA 2.100 54.091 52.037 -0.077 0.000 0.638 64 A CB -0.626 18.319 19.000 -0.093 0.000 0.831 64 A HN 0.572 nan 8.150 nan 0.000 0.450 65 E N -0.444 119.733 120.200 -0.038 0.000 2.038 65 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 65 E C 2.064 178.635 176.600 -0.048 0.000 1.000 65 E CA 1.467 57.852 56.400 -0.026 0.000 0.803 65 E CB -0.540 29.169 29.700 0.015 0.000 0.750 65 E HN 0.405 nan 8.360 nan 0.000 0.448 66 V N 1.977 121.887 119.914 -0.007 0.000 2.231 66 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 66 V C 2.490 178.580 176.094 -0.007 0.000 1.058 66 V CA 2.147 64.465 62.300 0.029 0.000 1.022 66 V CB -1.135 30.741 31.823 0.089 0.000 0.640 66 V HN 0.373 nan 8.190 nan 0.000 0.445 67 A N -0.381 122.435 122.820 -0.005 0.000 1.884 67 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 67 A C 2.574 180.129 177.584 -0.048 0.000 1.197 67 A CA 2.963 54.992 52.037 -0.013 0.000 0.637 67 A CB -1.173 17.807 19.000 -0.034 0.000 0.827 67 A HN 0.544 nan 8.150 nan 0.000 0.450 68 S N -0.451 115.203 115.700 -0.077 0.000 2.359 68 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 68 S C 1.891 176.391 174.600 -0.167 0.000 1.035 68 S CA 1.840 59.986 58.200 -0.090 0.000 1.018 68 S CB -0.471 62.691 63.200 -0.063 0.000 0.876 68 S HN 0.679 nan 8.310 nan 0.000 0.448 69 E N -1.271 118.733 120.200 -0.326 0.000 2.208 69 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 69 E C 0.832 176.941 176.600 -0.818 0.000 0.988 69 E CA 0.990 56.989 56.400 -0.668 0.000 0.828 69 E CB -0.032 29.031 29.700 -1.062 0.000 0.763 69 E HN 0.730 nan 8.360 nan 0.000 0.478 70 Y N -0.484 119.826 120.300 0.016 0.000 2.610 70 Y HA 0.298 4.848 4.550 -0.001 0.000 0.254 70 Y C 0.509 176.416 175.900 0.012 0.000 1.110 70 Y CA -0.366 57.742 58.100 0.014 0.000 1.238 70 Y CB 0.573 39.041 38.460 0.014 0.000 1.322 70 Y HN -0.165 nan 8.280 nan 0.000 0.547 71 L N 2.197 123.474 121.223 0.091 0.000 2.334 71 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 71 L C 0.014 176.914 176.870 0.050 0.000 1.075 71 L CA -0.577 54.306 54.840 0.072 0.000 0.804 71 L CB 0.835 42.921 42.059 0.045 0.000 1.174 71 L HN -0.060 nan 8.230 nan 0.000 0.438 72 R N 1.547 122.079 120.500 0.053 0.000 2.888 72 R HA 0.404 4.744 4.340 -0.000 0.000 0.264 72 R C -0.784 175.543 176.300 0.045 0.000 1.045 72 R CA -1.148 54.978 56.100 0.044 0.000 0.962 72 R CB 1.482 31.810 30.300 0.047 0.000 1.210 72 R HN 0.452 nan 8.270 nan 0.000 0.479 73 K N -0.025 120.401 120.400 0.044 0.000 2.336 73 K HA 0.117 4.437 4.320 -0.000 0.000 0.262 73 K C 0.863 177.495 176.600 0.053 0.000 0.992 73 K CA 1.483 57.803 56.287 0.055 0.000 0.927 73 K CB 0.101 32.632 32.500 0.052 0.000 0.956 73 K HN 0.671 nan 8.250 nan 0.000 0.495 74 G N 1.061 109.899 108.800 0.062 0.000 2.377 74 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.250 74 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.250 74 G C 0.151 175.073 174.900 0.036 0.000 1.039 74 G CA 0.571 45.700 45.100 0.047 0.000 0.625 74 G HN 0.680 nan 8.290 nan 0.000 0.526 75 S N 0.416 116.140 115.700 0.039 0.000 2.569 75 S HA 0.376 4.845 4.470 -0.000 0.000 0.274 75 S C 0.303 174.918 174.600 0.026 0.000 1.353 75 S CA 0.517 58.737 58.200 0.034 0.000 1.023 75 S CB 1.298 64.523 63.200 0.042 0.000 0.876 75 S HN 0.651 nan 8.310 nan 0.000 0.540 76 Q N 1.499 121.312 119.800 0.023 0.000 2.341 76 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 76 Q C -1.040 174.977 176.000 0.029 0.000 1.013 76 Q CA -0.639 55.173 55.803 0.016 0.000 0.798 76 Q CB 1.012 29.756 28.738 0.011 0.000 1.253 76 Q HN 0.613 nan 8.270 nan 0.000 0.457 77 V N 1.283 121.212 119.914 0.025 0.000 3.046 77 V HA 0.619 4.739 4.120 -0.000 0.000 0.316 77 V C -1.468 174.663 176.094 0.063 0.000 1.104 77 V CA -0.996 61.332 62.300 0.047 0.000 1.006 77 V CB 1.661 33.499 31.823 0.025 0.000 1.058 77 V HN 0.764 nan 8.190 nan 0.000 0.440 78 Y N 3.207 123.488 120.300 -0.031 0.000 2.328 78 Y HA 0.798 5.348 4.550 -0.000 0.000 0.337 78 Y C -0.931 174.948 175.900 -0.035 0.000 0.966 78 Y CA -1.209 56.869 58.100 -0.037 0.000 1.136 78 Y CB 1.268 39.712 38.460 -0.027 0.000 1.170 78 Y HN 0.634 nan 8.280 nan 0.000 0.470 79 I N 5.567 125.754 120.570 -0.638 0.000 2.603 79 I HA 0.298 4.468 4.170 -0.000 0.000 0.300 79 I C 0.070 175.772 176.117 -0.692 0.000 1.017 79 I CA -0.646 60.358 61.300 -0.492 0.000 1.098 79 I CB 1.928 39.763 38.000 -0.275 0.000 1.279 79 I HN 0.755 nan 8.210 nan 0.000 0.437 80 E N 2.581 122.539 120.200 -0.403 0.000 3.157 80 E HA 0.307 4.656 4.350 -0.000 0.000 0.203 80 E C 0.590 177.121 176.600 -0.114 0.000 0.982 80 E CA -0.281 55.960 56.400 -0.265 0.000 1.217 80 E CB 0.914 30.553 29.700 -0.101 0.000 1.123 80 E HN 0.902 nan 8.360 nan 0.000 0.457 81 G N 0.936 109.669 108.800 -0.112 0.000 2.468 81 G HA2 0.125 4.084 3.960 -0.000 0.000 0.264 81 G HA3 0.125 4.084 3.960 -0.000 0.000 0.264 81 G C -0.096 174.789 174.900 -0.025 0.000 1.460 81 G CA -0.129 44.942 45.100 -0.049 0.000 1.060 81 G HN 0.273 nan 8.290 nan 0.000 0.543 82 Q N -1.609 118.192 119.800 0.003 0.000 2.421 82 Q HA 0.581 4.921 4.340 -0.000 0.000 0.280 82 Q C -1.014 175.005 176.000 0.030 0.000 1.085 82 Q CA -1.001 54.812 55.803 0.017 0.000 0.807 82 Q CB 1.924 30.680 28.738 0.029 0.000 1.405 82 Q HN 0.357 nan 8.270 nan 0.000 0.419 83 L N 2.033 123.275 121.223 0.033 0.000 2.490 83 L HA 0.264 4.604 4.340 -0.000 0.000 0.274 83 L C 0.247 177.151 176.870 0.055 0.000 1.201 83 L CA 0.196 55.062 54.840 0.044 0.000 0.869 83 L CB 0.301 42.385 42.059 0.041 0.000 1.123 83 L HN 0.650 nan 8.230 nan 0.000 0.484 84 R N 2.472 123.012 120.500 0.068 0.000 2.921 84 R HA 0.200 4.540 4.340 -0.000 0.000 0.269 84 R C -1.355 175.005 176.300 0.100 0.000 1.696 84 R CA -0.381 55.769 56.100 0.082 0.000 1.161 84 R CB 1.127 31.485 30.300 0.097 0.000 1.337 84 R HN 0.606 nan 8.270 nan 0.000 0.496 85 T N 5.129 119.741 114.554 0.097 0.000 2.779 85 T HA 0.274 4.623 4.350 -0.000 0.000 0.296 85 T C 0.307 175.092 174.700 0.143 0.000 0.938 85 T CA -0.225 61.950 62.100 0.124 0.000 1.119 85 T CB 0.414 69.342 68.868 0.100 0.000 0.891 85 T HN 0.495 nan 8.240 nan 0.000 0.526 86 R N 2.136 122.756 120.500 0.201 0.000 2.534 86 R HA 0.521 4.861 4.340 -0.000 0.000 0.301 86 R C -0.669 175.802 176.300 0.286 0.000 0.961 86 R CA -1.116 55.108 56.100 0.206 0.000 0.871 86 R CB 1.556 31.970 30.300 0.189 0.000 1.170 86 R HN 0.380 nan 8.270 nan 0.000 0.446 87 K N 4.797 125.314 120.400 0.195 0.000 2.249 87 K HA 0.249 4.568 4.320 -0.000 0.000 0.280 87 K C -1.252 175.480 176.600 0.220 0.000 1.033 87 K CA -0.481 55.887 56.287 0.135 0.000 0.946 87 K CB 0.770 33.295 32.500 0.042 0.000 1.005 87 K HN 0.781 nan 8.250 nan 0.000 0.469 88 W N 1.649 122.932 121.300 -0.028 0.000 3.425 88 W HA 0.191 4.853 4.660 0.002 0.000 0.318 88 W C -1.290 175.195 176.519 -0.057 0.000 1.201 88 W CA -0.872 56.443 57.345 -0.051 0.000 1.212 88 W CB -0.256 29.151 29.460 -0.089 0.000 1.355 88 W HN 0.542 nan 8.180 nan 0.000 0.515 89 T N 0.771 115.313 114.554 -0.020 0.000 2.749 89 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 89 T C 0.416 175.102 174.700 -0.022 0.000 0.936 89 T CA -0.319 61.698 62.100 -0.139 0.000 1.060 89 T CB 1.356 70.193 68.868 -0.052 0.000 0.904 89 T HN 0.410 nan 8.240 nan 0.000 0.500 90 D N 2.708 122.987 120.400 -0.202 0.000 2.228 90 D HA -0.030 4.610 4.640 -0.000 0.000 0.259 90 D C 0.856 177.188 176.300 0.053 0.000 1.249 90 D CA -0.419 53.602 54.000 0.035 0.000 0.997 90 D CB 0.090 40.840 40.800 -0.084 0.000 1.151 90 D HN 0.451 nan 8.370 nan 0.000 0.536 91 Q N -1.231 118.606 119.800 0.062 0.000 2.319 91 Q HA 0.153 4.493 4.340 -0.000 0.000 0.217 91 Q C -0.398 175.607 176.000 0.008 0.000 0.924 91 Q CA 0.687 56.512 55.803 0.038 0.000 0.964 91 Q CB -0.687 28.073 28.738 0.038 0.000 1.025 91 Q HN 0.550 nan 8.270 nan 0.000 0.465 92 S N -5.109 110.582 115.700 -0.013 0.000 7.214 92 S HA 0.084 4.554 4.470 -0.000 0.000 0.053 92 S C 0.805 175.371 174.600 -0.056 0.000 1.473 92 S CA -0.370 57.813 58.200 -0.028 0.000 1.050 92 S CB -0.832 62.354 63.200 -0.024 0.000 1.190 92 S HN 0.340 nan 8.310 nan 0.000 0.542 93 G N 2.024 110.774 108.800 -0.083 0.000 2.588 93 G HA2 0.544 4.503 3.960 -0.000 0.000 0.281 93 G HA3 0.544 4.503 3.960 -0.000 0.000 0.281 93 G C -0.874 173.912 174.900 -0.191 0.000 1.236 93 G CA -0.524 44.508 45.100 -0.114 0.000 0.969 93 G HN 0.579 nan 8.290 nan 0.000 0.504 94 Q N 0.191 119.872 119.800 -0.199 0.000 2.274 94 Q HA 0.328 4.668 4.340 -0.000 0.000 0.256 94 Q C -1.244 174.515 176.000 -0.401 0.000 0.927 94 Q CA -0.357 55.280 55.803 -0.277 0.000 0.939 94 Q CB 1.603 30.237 28.738 -0.173 0.000 1.201 94 Q HN 0.357 nan 8.270 nan 0.000 0.426 95 D N 2.104 122.053 120.400 -0.750 0.000 2.433 95 D HA 0.415 5.055 4.640 -0.000 0.000 0.236 95 D C -0.678 175.131 176.300 -0.818 0.000 1.026 95 D CA -0.609 52.872 54.000 -0.864 0.000 0.884 95 D CB 1.381 41.334 40.800 -1.411 0.000 1.384 95 D HN 0.374 nan 8.370 nan 0.000 0.477 96 R N 1.338 121.721 120.500 -0.195 0.000 2.628 96 R HA 0.472 4.812 4.340 -0.000 0.000 0.288 96 R C -1.160 175.494 176.300 0.590 0.000 0.980 96 R CA -0.714 55.477 56.100 0.152 0.000 0.891 96 R CB 1.064 31.419 30.300 0.093 0.000 1.188 96 R HN 0.489 nan 8.270 nan 0.000 0.450 97 Y N 0.525 121.048 120.300 0.372 0.000 2.364 97 Y HA 0.279 4.829 4.550 -0.002 0.000 0.340 97 Y C 0.143 176.136 175.900 0.155 0.000 0.975 97 Y CA -1.061 57.200 58.100 0.268 0.000 1.089 97 Y CB 3.026 41.651 38.460 0.276 0.000 1.192 97 Y HN 0.453 nan 8.280 nan 0.000 0.454 98 T N 3.045 117.695 114.554 0.161 0.000 2.738 98 T HA 0.241 4.590 4.350 -0.000 0.000 0.298 98 T C -0.085 174.663 174.700 0.079 0.000 0.962 98 T CA -0.525 61.636 62.100 0.103 0.000 0.972 98 T CB 0.161 69.059 68.868 0.051 0.000 0.928 98 T HN 0.662 nan 8.240 nan 0.000 0.474 99 T N 1.007 115.618 114.554 0.095 0.000 2.932 99 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 99 T C -0.416 174.314 174.700 0.050 0.000 1.039 99 T CA -1.151 60.990 62.100 0.069 0.000 1.024 99 T CB 1.542 70.450 68.868 0.066 0.000 1.090 99 T HN 0.185 nan 8.240 nan 0.000 0.496 100 E N 1.787 122.007 120.200 0.033 0.000 2.070 100 E HA 0.345 4.694 4.350 -0.000 0.000 0.282 100 E C -0.680 175.903 176.600 -0.028 0.000 1.104 100 E CA -0.212 56.193 56.400 0.009 0.000 0.876 100 E CB 1.047 30.748 29.700 0.002 0.000 1.055 100 E HN 0.486 nan 8.360 nan 0.000 0.401 101 V N 4.010 123.921 119.914 -0.004 0.000 2.370 101 V HA 0.174 4.293 4.120 -0.000 0.000 0.283 101 V C 0.220 176.318 176.094 0.007 0.000 1.023 101 V CA -0.838 61.456 62.300 -0.009 0.000 0.857 101 V CB 1.662 33.550 31.823 0.108 0.000 0.985 101 V HN 0.301 nan 8.190 nan 0.000 0.443 102 V N 5.484 125.377 119.914 -0.035 0.000 2.270 102 V HA 0.350 4.470 4.120 -0.000 0.000 0.263 102 V C -0.016 176.128 176.094 0.084 0.000 1.066 102 V CA -0.455 61.844 62.300 -0.001 0.000 0.857 102 V CB 1.156 32.953 31.823 -0.044 0.000 1.099 102 V HN 0.571 nan 8.190 nan 0.000 0.476 103 V N 5.890 125.878 119.914 0.123 0.000 2.325 103 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 103 V C 0.638 176.784 176.094 0.086 0.000 1.016 103 V CA -0.004 62.391 62.300 0.159 0.000 0.818 103 V CB 0.303 32.247 31.823 0.202 0.000 1.019 103 V HN 1.022 nan 8.190 nan 0.000 0.434 104 N N 3.177 121.921 118.700 0.073 0.000 3.401 104 N HA -0.308 4.431 4.740 -0.000 0.000 0.217 104 N C 1.096 176.632 175.510 0.044 0.000 0.158 104 N CA 2.134 55.215 53.050 0.051 0.000 3.479 104 N CB -1.425 37.086 38.487 0.040 0.000 1.108 104 N HN 0.539 nan 8.380 nan 0.000 0.294 105 V N 0.297 120.235 119.914 0.041 0.000 2.764 105 V HA -0.107 4.013 4.120 -0.000 0.000 0.261 105 V C 1.534 177.650 176.094 0.037 0.000 1.108 105 V CA 1.955 64.277 62.300 0.036 0.000 1.129 105 V CB -1.356 30.487 31.823 0.033 0.000 0.701 105 V HN 0.663 nan 8.190 nan 0.000 0.495 106 G N -1.829 106.993 108.800 0.036 0.000 3.247 106 G HA2 0.741 4.700 3.960 -0.000 0.000 0.226 106 G HA3 0.741 4.700 3.960 -0.000 0.000 0.226 106 G C -0.376 174.548 174.900 0.040 0.000 1.220 106 G CA -0.279 44.839 45.100 0.029 0.000 0.875 106 G HN 0.850 nan 8.290 nan 0.000 0.606 107 G N -1.828 106.986 108.800 0.024 0.000 2.386 107 G HA2 0.525 4.485 3.960 -0.000 0.000 0.302 107 G HA3 0.525 4.485 3.960 -0.000 0.000 0.302 107 G C -0.851 174.078 174.900 0.048 0.000 1.629 107 G CA 0.324 45.451 45.100 0.045 0.000 0.917 107 G HN 0.929 nan 8.290 nan 0.000 0.676 108 T N 0.233 114.811 114.554 0.040 0.000 2.913 108 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 108 T C 0.059 174.823 174.700 0.108 0.000 1.008 108 T CA -0.066 62.063 62.100 0.049 0.000 1.067 108 T CB 0.860 69.740 68.868 0.021 0.000 0.996 108 T HN 0.985 nan 8.240 nan 0.000 0.513 109 M N 3.870 123.554 119.600 0.139 0.000 2.325 109 M HA 0.344 4.824 4.480 -0.000 0.000 0.285 109 M C -1.519 174.845 176.300 0.107 0.000 1.119 109 M CA -0.613 54.763 55.300 0.126 0.000 0.959 109 M CB 2.021 34.710 32.600 0.148 0.000 1.737 109 M HN 0.818 nan 8.290 nan 0.000 0.486 110 Q N 2.996 122.835 119.800 0.066 0.000 2.248 110 Q HA 0.740 5.080 4.340 -0.000 0.000 0.263 110 Q C -1.461 174.558 176.000 0.033 0.000 1.007 110 Q CA -1.004 54.830 55.803 0.052 0.000 0.877 110 Q CB 2.410 31.176 28.738 0.046 0.000 1.315 110 Q HN 0.666 nan 8.270 nan 0.000 0.454 111 M N 0.856 120.472 119.600 0.027 0.000 2.768 111 M HA 0.272 4.752 4.480 -0.000 0.000 0.274 111 M C 0.804 177.109 176.300 0.008 0.000 1.076 111 M CA -0.854 54.453 55.300 0.012 0.000 0.928 111 M CB 0.028 32.634 32.600 0.011 0.000 1.596 111 M HN 0.814 nan 8.290 nan 0.000 0.546 112 L N 0.734 121.959 121.223 0.002 0.000 2.349 112 L HA 0.013 4.352 4.340 -0.000 0.000 0.220 112 L C 0.949 177.824 176.870 0.007 0.000 1.130 112 L CA 0.966 55.807 54.840 0.002 0.000 0.791 112 L CB -0.813 41.245 42.059 -0.002 0.000 0.918 112 L HN 0.937 nan 8.230 nan 0.000 0.444 113 G N -0.889 107.917 108.800 0.010 0.000 2.568 113 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.797 113 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.797 113 G C 0.178 175.087 174.900 0.014 0.000 1.336 113 G CA -0.123 44.985 45.100 0.014 0.000 0.908 113 G HN 0.814 nan 8.290 nan 0.000 0.533 114 G N 0.000 108.811 108.800 0.019 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.111 45.100 0.019 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925