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 2dsl_1_A DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL DLHGTAHGGF LYALADSAFA DATA SEQUENCE LASNTRGPAV ALSCRMDYFR PLGAGARVEA RAVEVNLSRR TATYRVEVVS DATA SEQUENCE EGKLVALFTG TVFRL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.337 176.300 0.062 0.000 2.045 3 D CA 0.000 54.022 54.000 0.037 0.000 0.868 3 D CB 0.000 40.819 40.800 0.032 0.000 0.688 4 P HA -0.119 nan 4.420 nan 0.000 0.215 4 P C 1.469 178.864 177.300 0.159 0.000 1.163 4 P CA 0.758 63.917 63.100 0.099 0.000 0.894 4 P CB 0.034 31.790 31.700 0.094 0.000 0.791 5 F N -0.783 119.178 119.950 0.018 0.000 2.134 5 F HA -0.143 4.387 4.527 0.005 0.000 0.299 5 F C 2.284 178.104 175.800 0.033 0.000 1.097 5 F CA 1.411 59.429 58.000 0.029 0.000 1.264 5 F CB -0.843 38.172 39.000 0.026 0.000 1.001 5 F HN -0.193 nan 8.300 nan 0.000 0.479 6 M N -0.256 119.358 119.600 0.023 0.000 2.065 6 M HA -0.250 4.233 4.480 0.006 0.000 0.259 6 M C 2.235 178.493 176.300 -0.069 0.000 1.069 6 M CA 1.953 57.206 55.300 -0.078 0.000 1.110 6 M CB -0.602 31.986 32.600 -0.021 0.000 1.328 6 M HN 0.145 nan 8.290 nan 0.000 0.405 7 E N 0.073 120.264 120.200 -0.015 0.000 2.070 7 E HA -0.220 4.134 4.350 0.006 0.000 0.197 7 E C 1.971 178.569 176.600 -0.004 0.000 1.004 7 E CA 1.509 57.909 56.400 -0.001 0.000 0.805 7 E CB -0.177 29.534 29.700 0.018 0.000 0.744 7 E HN 0.527 nan 8.360 nan 0.000 0.451 8 A N 0.911 123.726 122.820 -0.009 0.000 1.978 8 A HA -0.135 4.188 4.320 0.006 0.000 0.220 8 A C 2.062 179.641 177.584 -0.008 0.000 1.170 8 A CA 1.032 53.069 52.037 0.001 0.000 0.636 8 A CB -0.396 18.630 19.000 0.043 0.000 0.810 8 A HN 0.158 nan 8.150 nan 0.000 0.448 9 L N -1.464 119.713 121.223 -0.078 0.000 2.592 9 L HA 0.214 4.557 4.340 0.006 0.000 0.227 9 L C 1.584 178.568 176.870 0.190 0.000 1.127 9 L CA 0.456 55.332 54.840 0.061 0.000 0.884 9 L CB -0.185 41.775 42.059 -0.165 0.000 1.065 9 L HN 0.564 nan 8.230 nan 0.000 0.457 10 G N 0.825 109.675 108.800 0.083 0.000 2.143 10 G HA2 -0.265 3.699 3.960 0.006 0.000 0.248 10 G HA3 -0.265 3.699 3.960 0.006 0.000 0.248 10 G C 0.189 175.133 174.900 0.075 0.000 0.991 10 G CA -0.151 44.999 45.100 0.084 0.000 0.689 10 G HN 0.237 nan 8.290 nan 0.000 0.522 11 L N -0.267 120.977 121.223 0.034 0.000 2.395 11 L HA 0.580 4.923 4.340 0.006 0.000 0.269 11 L C 0.385 177.251 176.870 -0.006 0.000 1.133 11 L CA -0.411 54.430 54.840 0.003 0.000 0.812 11 L CB 0.857 42.878 42.059 -0.063 0.000 1.125 11 L HN -0.119 nan 8.230 nan 0.000 0.452 12 K N 1.887 122.284 120.400 -0.005 0.000 2.324 12 K HA 0.458 4.782 4.320 0.006 0.000 0.253 12 K C -1.037 175.555 176.600 -0.013 0.000 0.932 12 K CA -0.745 55.540 56.287 -0.004 0.000 0.799 12 K CB 2.491 34.996 32.500 0.009 0.000 1.154 12 K HN 0.214 nan 8.250 nan 0.000 0.425 13 V N 5.225 125.130 119.914 -0.016 0.000 2.408 13 V HA 0.172 4.295 4.120 0.006 0.000 0.267 13 V C 1.585 177.680 176.094 0.002 0.000 1.047 13 V CA -0.165 62.124 62.300 -0.019 0.000 0.937 13 V CB 0.532 32.335 31.823 -0.034 0.000 0.999 13 V HN 0.635 nan 8.190 nan 0.000 0.472 14 L N 3.092 124.329 121.223 0.022 0.000 2.253 14 L HA 0.266 4.609 4.340 0.006 0.000 0.205 14 L C 0.639 177.576 176.870 0.112 0.000 1.078 14 L CA 0.688 55.559 54.840 0.052 0.000 0.805 14 L CB 0.074 42.162 42.059 0.049 0.000 0.963 14 L HN 0.768 nan 8.230 nan 0.000 0.459 15 H N -0.624 118.435 119.070 -0.018 0.000 2.974 15 H HA 0.606 5.165 4.556 0.006 0.000 0.366 15 H C -1.709 173.607 175.328 -0.021 0.000 1.155 15 H CA -0.831 55.208 56.048 -0.015 0.000 1.186 15 H CB 1.917 31.673 29.762 -0.009 0.000 1.799 15 H HN -0.170 nan 8.280 nan 0.000 0.541 16 L N 4.183 125.021 121.223 -0.642 0.000 2.580 16 L HA 0.851 5.194 4.340 0.006 0.000 0.266 16 L C -1.637 174.937 176.870 -0.495 0.000 0.955 16 L CA 0.232 54.800 54.840 -0.453 0.000 0.886 16 L CB 1.185 43.115 42.059 -0.215 0.000 1.263 16 L HN 0.890 nan 8.230 nan 0.000 0.406 17 A N 4.693 127.283 122.820 -0.384 0.000 2.593 17 A HA 0.957 5.281 4.320 0.006 0.000 0.290 17 A C -2.949 174.592 177.584 -0.071 0.000 1.126 17 A CA -1.574 50.350 52.037 -0.189 0.000 0.695 17 A CB 1.311 20.245 19.000 -0.110 0.000 1.290 17 A HN 0.492 nan 8.150 nan 0.000 0.414 18 P HA 0.213 nan 4.420 nan 0.000 0.256 18 P C 0.979 178.309 177.300 0.050 0.000 1.173 18 P CA 2.518 65.624 63.100 0.010 0.000 0.768 18 P CB 0.184 31.894 31.700 0.016 0.000 0.758 19 G N 2.402 111.249 108.800 0.079 0.000 2.168 19 G HA2 -0.247 3.717 3.960 0.006 0.000 0.263 19 G HA3 -0.247 3.717 3.960 0.006 0.000 0.263 19 G C -0.085 174.932 174.900 0.195 0.000 0.977 19 G CA 0.508 45.722 45.100 0.190 0.000 0.659 19 G HN 0.660 nan 8.290 nan 0.000 0.533 20 E N -1.460 118.794 120.200 0.090 0.000 2.413 20 E HA 0.828 5.181 4.350 0.006 0.000 0.277 20 E C -0.573 176.035 176.600 0.014 0.000 0.958 20 E CA -0.758 55.699 56.400 0.095 0.000 0.779 20 E CB 1.954 31.741 29.700 0.146 0.000 1.278 20 E HN 1.516 nan 8.360 nan 0.000 0.456 21 A N 0.952 123.799 122.820 0.044 0.000 2.605 21 A HA 0.566 4.889 4.320 0.006 0.000 0.294 21 A C -1.680 175.934 177.584 0.051 0.000 1.062 21 A CA -0.690 51.347 52.037 0.000 0.000 0.682 21 A CB 1.887 20.840 19.000 -0.079 0.000 1.278 21 A HN 0.367 nan 8.150 nan 0.000 0.410 22 V N 1.402 121.356 119.914 0.068 0.000 2.531 22 V HA 0.613 4.736 4.120 0.006 0.000 0.301 22 V C -0.575 175.524 176.094 0.007 0.000 1.034 22 V CA -0.551 61.779 62.300 0.049 0.000 0.865 22 V CB 1.568 33.444 31.823 0.089 0.000 0.995 22 V HN 0.798 nan 8.190 nan 0.000 0.424 23 V N 3.599 123.494 119.914 -0.032 0.000 2.555 23 V HA 0.920 5.043 4.120 0.006 0.000 0.302 23 V C 0.224 176.292 176.094 -0.042 0.000 1.038 23 V CA -0.398 61.872 62.300 -0.049 0.000 0.887 23 V CB 1.874 33.641 31.823 -0.093 0.000 0.991 23 V HN 1.022 nan 8.190 nan 0.000 0.434 24 A N 2.795 125.603 122.820 -0.021 0.000 2.380 24 A HA 1.055 5.379 4.320 0.006 0.000 0.315 24 A C -0.020 177.577 177.584 0.021 0.000 1.101 24 A CA -0.058 51.979 52.037 0.001 0.000 0.771 24 A CB 2.071 21.081 19.000 0.017 0.000 1.287 24 A HN 1.373 nan 8.150 nan 0.000 0.436 25 G N -0.523 108.315 108.800 0.064 0.000 2.608 25 G HA2 0.552 4.516 3.960 0.006 0.000 0.291 25 G HA3 0.552 4.516 3.960 0.006 0.000 0.291 25 G C -1.736 173.278 174.900 0.190 0.000 1.425 25 G CA -0.409 44.777 45.100 0.143 0.000 0.787 25 G HN 0.782 nan 8.290 nan 0.000 0.484 26 E N -0.680 119.656 120.200 0.228 0.000 2.256 26 E HA 0.529 4.883 4.350 0.006 0.000 0.267 26 E C -0.785 175.920 176.600 0.174 0.000 0.892 26 E CA -0.726 55.773 56.400 0.166 0.000 0.775 26 E CB 2.598 32.347 29.700 0.082 0.000 1.207 26 E HN 0.231 nan 8.360 nan 0.000 0.420 27 V N 4.883 124.860 119.914 0.105 0.000 2.397 27 V HA 0.182 4.305 4.120 0.006 0.000 0.262 27 V C 0.463 176.498 176.094 -0.099 0.000 1.047 27 V CA 0.208 62.483 62.300 -0.042 0.000 1.003 27 V CB 0.027 31.863 31.823 0.022 0.000 1.037 27 V HN 0.585 nan 8.190 nan 0.000 0.480 28 R N 3.389 123.742 120.500 -0.245 0.000 2.549 28 R HA 0.584 4.927 4.340 0.006 0.000 0.259 28 R C 1.564 177.652 176.300 -0.353 0.000 1.095 28 R CA -0.159 55.712 56.100 -0.382 0.000 1.148 28 R CB 0.645 30.572 30.300 -0.621 0.000 1.181 28 R HN 0.638 nan 8.270 nan 0.000 0.571 29 A N 1.193 123.859 122.820 -0.257 0.000 1.978 29 A HA -0.181 4.142 4.320 0.006 0.000 0.220 29 A C 1.173 178.648 177.584 -0.182 0.000 1.170 29 A CA 1.952 53.888 52.037 -0.168 0.000 0.636 29 A CB -0.505 18.423 19.000 -0.120 0.000 0.810 29 A HN 0.845 nan 8.150 nan 0.000 0.448 30 D N -1.829 118.387 120.400 -0.307 0.000 2.325 30 D HA -0.021 4.623 4.640 0.006 0.000 0.234 30 D C 0.716 176.945 176.300 -0.118 0.000 1.122 30 D CA 0.372 54.242 54.000 -0.217 0.000 0.850 30 D CB -0.815 39.861 40.800 -0.207 0.000 0.921 30 D HN 0.747 nan 8.370 nan 0.000 0.513 31 H N -0.657 118.288 119.070 -0.208 0.000 2.893 31 H HA 0.303 4.862 4.556 0.005 0.000 0.270 31 H C 0.415 175.674 175.328 -0.116 0.000 1.095 31 H CA -0.482 55.381 56.048 -0.308 0.000 1.186 31 H CB 1.189 30.459 29.762 -0.820 0.000 1.562 31 H HN -0.037 nan 8.280 nan 0.000 0.536 32 L N 2.090 123.345 121.223 0.054 0.000 2.399 32 L HA 0.160 4.503 4.340 0.006 0.000 0.266 32 L C 0.250 177.197 176.870 0.128 0.000 1.114 32 L CA -0.776 54.110 54.840 0.076 0.000 0.804 32 L CB 0.802 42.880 42.059 0.032 0.000 1.146 32 L HN 0.293 nan 8.230 nan 0.000 0.451 33 D N 0.855 121.320 120.400 0.108 0.000 2.539 33 D HA 0.202 4.846 4.640 0.006 0.000 0.280 33 D C 1.110 177.445 176.300 0.058 0.000 1.208 33 D CA -0.644 53.403 54.000 0.078 0.000 1.088 33 D CB 0.316 41.044 40.800 -0.121 0.000 1.149 33 D HN 0.447 nan 8.370 nan 0.000 0.596 34 L N -2.168 119.080 121.223 0.041 0.000 2.083 34 L HA -0.082 4.261 4.340 0.006 0.000 0.209 34 L C 1.885 178.879 176.870 0.208 0.000 1.083 34 L CA 1.273 56.180 54.840 0.112 0.000 0.752 34 L CB -1.193 40.938 42.059 0.120 0.000 0.899 34 L HN 0.245 nan 8.230 nan 0.000 0.433 35 H N 1.433 120.493 119.070 -0.018 0.000 2.543 35 H HA 0.090 4.650 4.556 0.006 0.000 0.286 35 H C 1.927 177.251 175.328 -0.007 0.000 1.037 35 H CA 0.334 56.371 56.048 -0.018 0.000 1.250 35 H CB -0.490 29.252 29.762 -0.033 0.000 1.373 35 H HN 0.648 nan 8.280 nan 0.000 0.580 36 G N 0.305 109.181 108.800 0.127 0.000 2.143 36 G HA2 -0.291 3.673 3.960 0.006 0.000 0.249 36 G HA3 -0.291 3.673 3.960 0.006 0.000 0.249 36 G C 0.629 175.569 174.900 0.066 0.000 0.981 36 G CA 0.701 45.844 45.100 0.071 0.000 0.665 36 G HN 0.713 nan 8.290 nan 0.000 0.528 37 T N -2.187 112.417 114.554 0.082 0.000 2.949 37 T HA 0.827 5.180 4.350 0.006 0.000 0.287 37 T C 0.606 175.349 174.700 0.072 0.000 1.034 37 T CA 0.226 62.369 62.100 0.071 0.000 1.018 37 T CB 1.907 70.820 68.868 0.076 0.000 1.135 37 T HN 1.779 nan 8.240 nan 0.000 0.532 38 A N 1.947 124.824 122.820 0.095 0.000 2.561 38 A HA 0.141 4.464 4.320 0.006 0.000 0.251 38 A C 0.605 178.288 177.584 0.164 0.000 1.062 38 A CA -0.049 52.080 52.037 0.153 0.000 0.761 38 A CB -0.846 18.293 19.000 0.231 0.000 0.986 38 A HN 0.914 nan 8.150 nan 0.000 0.510 39 H N 2.417 121.549 119.070 0.104 0.000 2.897 39 H HA 0.083 4.644 4.556 0.008 0.000 0.347 39 H C 1.613 177.005 175.328 0.107 0.000 1.068 39 H CA 1.108 57.197 56.048 0.069 0.000 1.426 39 H CB 1.009 30.825 29.762 0.091 0.000 1.410 39 H HN 0.678 nan 8.280 nan 0.000 0.597 40 G N 3.172 111.966 108.800 -0.009 0.000 2.450 40 G HA2 -0.258 3.706 3.960 0.006 0.000 0.220 40 G HA3 -0.258 3.706 3.960 0.006 0.000 0.220 40 G C 1.628 176.790 174.900 0.436 0.000 1.130 40 G CA 0.593 45.734 45.100 0.069 0.000 0.760 40 G HN 0.708 nan 8.290 nan 0.000 0.557 41 G N 0.112 109.311 108.800 0.666 0.000 2.421 41 G HA2 -0.100 3.863 3.960 0.006 0.000 0.217 41 G HA3 -0.100 3.863 3.960 0.006 0.000 0.217 41 G C 1.519 176.618 174.900 0.331 0.000 1.143 41 G CA 0.776 46.113 45.100 0.395 0.000 0.784 41 G HN 0.372 nan 8.290 nan 0.000 0.541 42 F N 1.250 121.301 119.950 0.169 0.000 2.128 42 F HA 0.141 4.671 4.527 0.004 0.000 0.295 42 F C 2.366 178.197 175.800 0.052 0.000 1.100 42 F CA 0.904 58.903 58.000 -0.002 0.000 1.260 42 F CB -0.253 38.679 39.000 -0.114 0.000 1.009 42 F HN 0.020 nan 8.300 nan 0.000 0.476 43 L N -0.901 120.348 121.223 0.042 0.000 2.083 43 L HA -0.244 4.099 4.340 0.006 0.000 0.209 43 L C 2.400 179.253 176.870 -0.029 0.000 1.083 43 L CA 1.689 56.501 54.840 -0.047 0.000 0.752 43 L CB -1.047 41.146 42.059 0.223 0.000 0.899 43 L HN 0.268 nan 8.230 nan 0.000 0.433 44 Y N 0.747 121.072 120.300 0.042 0.000 2.200 44 Y HA -0.224 4.329 4.550 0.005 0.000 0.290 44 Y C 2.523 178.407 175.900 -0.026 0.000 1.137 44 Y CA 1.229 59.370 58.100 0.067 0.000 1.163 44 Y CB -0.209 38.362 38.460 0.184 0.000 0.988 44 Y HN 0.088 nan 8.280 nan 0.000 0.518 45 A N 0.229 123.142 122.820 0.155 0.000 1.908 45 A HA -0.215 4.108 4.320 0.006 0.000 0.218 45 A C 2.170 179.624 177.584 -0.218 0.000 1.181 45 A CA 1.842 53.921 52.037 0.071 0.000 0.627 45 A CB -1.238 17.827 19.000 0.108 0.000 0.818 45 A HN 0.575 nan 8.150 nan 0.000 0.445 46 L N -0.305 120.670 121.223 -0.413 0.000 2.017 46 L HA -0.043 4.301 4.340 0.006 0.000 0.208 46 L C 2.646 179.285 176.870 -0.385 0.000 1.073 46 L CA 2.371 56.950 54.840 -0.436 0.000 0.745 46 L CB -0.857 40.869 42.059 -0.554 0.000 0.894 46 L HN 0.319 nan 8.230 nan 0.000 0.432 47 A N -0.854 121.686 122.820 -0.467 0.000 1.898 47 A HA -0.264 4.059 4.320 0.006 0.000 0.216 47 A C 2.096 179.097 177.584 -0.972 0.000 1.181 47 A CA 1.789 53.418 52.037 -0.681 0.000 0.620 47 A CB -1.083 17.476 19.000 -0.735 0.000 0.819 47 A HN 0.595 nan 8.150 nan 0.000 0.442 48 D N -0.556 119.280 120.400 -0.940 0.000 2.144 48 D HA -0.101 4.542 4.640 0.006 0.000 0.199 48 D C 2.061 178.231 176.300 -0.218 0.000 0.984 48 D CA 1.610 55.248 54.000 -0.602 0.000 0.834 48 D CB 0.028 40.636 40.800 -0.320 0.000 0.955 48 D HN 0.354 nan 8.370 nan 0.000 0.465 49 S N -0.486 115.083 115.700 -0.218 0.000 2.368 49 S HA -0.094 4.380 4.470 0.006 0.000 0.224 49 S C 2.068 176.569 174.600 -0.165 0.000 1.029 49 S CA 0.958 59.074 58.200 -0.140 0.000 0.988 49 S CB -0.361 62.762 63.200 -0.128 0.000 0.838 49 S HN 0.461 nan 8.310 nan 0.000 0.462 50 A N 1.160 123.857 122.820 -0.204 0.000 1.898 50 A HA -0.027 4.297 4.320 0.006 0.000 0.216 50 A C 1.881 179.368 177.584 -0.162 0.000 1.181 50 A CA 1.293 53.229 52.037 -0.168 0.000 0.620 50 A CB -0.836 18.067 19.000 -0.163 0.000 0.819 50 A HN 0.500 nan 8.150 nan 0.000 0.442 51 F N 1.434 121.153 119.950 -0.385 0.000 2.095 51 F HA -0.126 4.405 4.527 0.007 0.000 0.298 51 F C 2.402 177.999 175.800 -0.339 0.000 1.104 51 F CA 1.229 59.014 58.000 -0.358 0.000 1.232 51 F CB -0.740 38.026 39.000 -0.391 0.000 0.987 51 F HN 0.239 nan 8.300 nan 0.000 0.475 52 A N 0.898 123.445 122.820 -0.455 0.000 1.877 52 A HA -0.118 4.205 4.320 0.006 0.000 0.216 52 A C 2.374 179.725 177.584 -0.389 0.000 1.186 52 A CA 1.855 53.589 52.037 -0.504 0.000 0.620 52 A CB -1.261 17.588 19.000 -0.252 0.000 0.822 52 A HN 0.514 nan 8.150 nan 0.000 0.443 53 L N -0.799 120.259 121.223 -0.274 0.000 2.046 53 L HA -0.197 4.147 4.340 0.006 0.000 0.208 53 L C 3.111 179.833 176.870 -0.247 0.000 1.077 53 L CA 1.102 55.814 54.840 -0.214 0.000 0.747 53 L CB -0.524 41.442 42.059 -0.156 0.000 0.896 53 L HN 0.444 nan 8.230 nan 0.000 0.432 54 A N 0.106 122.741 122.820 -0.307 0.000 1.902 54 A HA -0.213 4.111 4.320 0.006 0.000 0.217 54 A C 2.522 179.839 177.584 -0.446 0.000 1.181 54 A CA 2.018 53.867 52.037 -0.313 0.000 0.623 54 A CB -0.733 18.093 19.000 -0.290 0.000 0.818 54 A HN 0.519 nan 8.150 nan 0.000 0.443 55 S N 0.426 115.653 115.700 -0.788 0.000 2.383 55 S HA -0.160 4.314 4.470 0.006 0.000 0.227 55 S C 1.588 176.037 174.600 -0.251 0.000 1.026 55 S CA 1.265 59.092 58.200 -0.621 0.000 0.981 55 S CB -0.645 62.100 63.200 -0.757 0.000 0.818 55 S HN 0.535 nan 8.310 nan 0.000 0.472 56 N N 2.127 120.676 118.700 -0.253 0.000 2.364 56 N HA -0.063 4.681 4.740 0.006 0.000 0.183 56 N C 1.815 177.269 175.510 -0.094 0.000 1.022 56 N CA 1.650 54.611 53.050 -0.147 0.000 0.883 56 N CB -0.948 37.455 38.487 -0.141 0.000 0.965 56 N HN 0.844 nan 8.380 nan 0.000 0.438 57 T N -1.785 112.713 114.554 -0.094 0.000 3.025 57 T HA 0.002 4.356 4.350 0.006 0.000 0.270 57 T C 1.465 176.153 174.700 -0.020 0.000 1.126 57 T CA 0.706 62.774 62.100 -0.053 0.000 1.105 57 T CB 0.102 68.942 68.868 -0.046 0.000 0.884 57 T HN 0.006 nan 8.240 nan 0.000 0.522 58 R N 1.232 121.728 120.500 -0.006 0.000 2.334 58 R HA 0.494 4.837 4.340 0.006 0.000 0.212 58 R C 1.309 177.609 176.300 -0.000 0.000 0.897 58 R CA 0.548 56.657 56.100 0.015 0.000 1.056 58 R CB 0.091 30.425 30.300 0.058 0.000 1.046 58 R HN 0.624 nan 8.270 nan 0.000 0.513 59 G N 1.775 110.565 108.800 -0.016 0.000 2.392 59 G HA2 -0.097 3.867 3.960 0.006 0.000 0.677 59 G HA3 -0.097 3.867 3.960 0.006 0.000 0.677 59 G C -2.927 171.961 174.900 -0.020 0.000 1.334 59 G CA -1.218 43.873 45.100 -0.015 0.000 0.961 59 G HN -0.124 nan 8.290 nan 0.000 0.616 60 P HA 0.451 nan 4.420 nan 0.000 0.264 60 P C -0.054 177.253 177.300 0.012 0.000 1.183 60 P CA 1.040 64.135 63.100 -0.007 0.000 0.763 60 P CB 1.267 32.971 31.700 0.006 0.000 0.807 61 A N 2.632 125.455 122.820 0.004 0.000 2.604 61 A HA 0.550 4.874 4.320 0.006 0.000 0.295 61 A C -1.498 176.106 177.584 0.033 0.000 1.067 61 A CA -0.670 51.394 52.037 0.045 0.000 0.683 61 A CB 1.785 20.796 19.000 0.018 0.000 1.281 61 A HN 0.412 nan 8.150 nan 0.000 0.407 62 V N 1.267 121.247 119.914 0.110 0.000 2.555 62 V HA 0.758 4.882 4.120 0.006 0.000 0.302 62 V C 0.593 176.772 176.094 0.141 0.000 1.038 62 V CA 0.014 62.365 62.300 0.085 0.000 0.887 62 V CB 1.472 33.335 31.823 0.067 0.000 0.991 62 V HN 2.037 nan 8.190 nan 0.000 0.434 63 A N 6.025 128.934 122.820 0.148 0.000 2.477 63 A HA 0.444 4.767 4.320 0.006 0.000 0.246 63 A C 0.572 178.295 177.584 0.230 0.000 1.078 63 A CA 0.135 52.349 52.037 0.294 0.000 0.770 63 A CB 0.269 19.525 19.000 0.426 0.000 1.011 63 A HN 0.992 nan 8.150 nan 0.000 0.494 64 L N 1.491 122.861 121.223 0.245 0.000 2.379 64 L HA 0.207 4.550 4.340 0.006 0.000 0.190 64 L C 1.127 178.068 176.870 0.120 0.000 1.111 64 L CA 0.777 55.715 54.840 0.163 0.000 0.820 64 L CB 0.079 42.243 42.059 0.176 0.000 1.046 64 L HN 0.676 nan 8.230 nan 0.000 0.485 65 S N -1.175 114.589 115.700 0.106 0.000 2.547 65 S HA 0.562 5.035 4.470 0.006 0.000 0.281 65 S C -1.178 173.380 174.600 -0.070 0.000 1.118 65 S CA -0.676 57.540 58.200 0.026 0.000 0.947 65 S CB 1.331 64.536 63.200 0.008 0.000 1.053 65 S HN 0.196 nan 8.310 nan 0.000 0.482 66 C N 3.564 122.783 119.300 -0.134 0.000 2.626 66 C HA 0.737 5.200 4.460 0.006 0.000 0.310 66 C C -0.293 174.484 174.990 -0.355 0.000 1.191 66 C CA -0.922 57.850 59.018 -0.410 0.000 1.517 66 C CB 1.519 29.015 27.740 -0.406 0.000 2.102 66 C HN 0.984 nan 8.230 nan 0.000 0.479 67 R N 2.057 122.226 120.500 -0.551 0.000 2.599 67 R HA 0.794 5.138 4.340 0.006 0.000 0.295 67 R C -1.368 174.684 176.300 -0.413 0.000 0.963 67 R CA -0.535 55.356 56.100 -0.347 0.000 0.883 67 R CB 1.456 31.605 30.300 -0.252 0.000 1.171 67 R HN 0.756 nan 8.270 nan 0.000 0.450 68 M N 3.427 122.883 119.600 -0.240 0.000 2.197 68 M HA 0.369 4.852 4.480 0.006 0.000 0.301 68 M C -1.873 174.158 176.300 -0.447 0.000 0.987 68 M CA -0.276 54.837 55.300 -0.311 0.000 0.921 68 M CB 1.834 34.338 32.600 -0.160 0.000 1.569 68 M HN 0.472 nan 8.290 nan 0.000 0.431 69 D N 4.631 124.712 120.400 -0.532 0.000 2.381 69 D HA 0.256 4.899 4.640 0.006 0.000 0.235 69 D C -1.437 174.306 176.300 -0.929 0.000 1.068 69 D CA 0.131 53.817 54.000 -0.524 0.000 0.832 69 D CB 0.918 41.536 40.800 -0.303 0.000 1.101 69 D HN 0.508 nan 8.370 nan 0.000 0.515 70 Y N 1.643 121.693 120.300 -0.416 0.000 2.327 70 Y HA 0.178 4.730 4.550 0.004 0.000 0.336 70 Y C 0.790 176.533 175.900 -0.261 0.000 1.035 70 Y CA -0.595 57.287 58.100 -0.363 0.000 1.165 70 Y CB 0.640 39.028 38.460 -0.121 0.000 1.181 70 Y HN 0.304 nan 8.280 nan 0.000 0.494 71 F N 0.450 120.505 119.950 0.175 0.000 2.557 71 F HA 0.366 4.896 4.527 0.005 0.000 0.278 71 F C 0.383 176.246 175.800 0.104 0.000 1.051 71 F CA -0.464 57.603 58.000 0.111 0.000 1.357 71 F CB 0.166 39.209 39.000 0.071 0.000 1.104 71 F HN 0.184 nan 8.300 nan 0.000 0.654 72 R N 0.140 120.812 120.500 0.287 0.000 2.698 72 R HA 0.460 4.803 4.340 0.006 0.000 0.275 72 R C -2.783 173.609 176.300 0.154 0.000 1.001 72 R CA -1.847 54.368 56.100 0.192 0.000 0.896 72 R CB 1.467 31.871 30.300 0.174 0.000 1.218 72 R HN -0.212 nan 8.270 nan 0.000 0.462 73 P HA 0.263 nan 4.420 nan 0.000 0.277 73 P C -0.917 176.443 177.300 0.101 0.000 1.240 73 P CA -0.350 62.809 63.100 0.097 0.000 0.798 73 P CB 0.968 32.715 31.700 0.078 0.000 0.979 74 L N 0.943 122.229 121.223 0.105 0.000 2.362 74 L HA 0.618 4.961 4.340 0.006 0.000 0.271 74 L C 0.910 177.832 176.870 0.087 0.000 1.002 74 L CA -0.731 54.172 54.840 0.104 0.000 0.818 74 L CB 2.180 44.320 42.059 0.136 0.000 1.298 74 L HN 0.490 nan 8.230 nan 0.000 0.420 75 G N 0.959 109.800 108.800 0.070 0.000 2.502 75 G HA2 0.593 4.557 3.960 0.006 0.000 0.305 75 G HA3 0.593 4.557 3.960 0.006 0.000 0.305 75 G C -0.317 174.608 174.900 0.042 0.000 1.190 75 G CA -0.438 44.693 45.100 0.051 0.000 0.933 75 G HN 0.748 nan 8.290 nan 0.000 0.503 76 A N -1.082 121.751 122.820 0.023 0.000 2.540 76 A HA 0.511 4.834 4.320 0.006 0.000 0.239 76 A C 1.613 179.200 177.584 0.005 0.000 1.061 76 A CA 1.342 53.380 52.037 0.001 0.000 0.758 76 A CB -0.304 18.688 19.000 -0.014 0.000 0.991 76 A HN 2.560 nan 8.150 nan 0.000 0.502 77 G N 0.720 109.519 108.800 -0.002 0.000 2.241 77 G HA2 0.129 4.092 3.960 0.006 0.000 0.244 77 G HA3 0.129 4.092 3.960 0.006 0.000 0.244 77 G C 0.722 175.641 174.900 0.032 0.000 0.998 77 G CA 0.462 45.567 45.100 0.007 0.000 0.621 77 G HN 2.298 nan 8.290 nan 0.000 0.519 78 A N 0.316 123.165 122.820 0.048 0.000 2.540 78 A HA 0.622 4.946 4.320 0.006 0.000 0.239 78 A C 0.671 178.306 177.584 0.084 0.000 1.061 78 A CA 0.675 52.752 52.037 0.066 0.000 0.758 78 A CB 0.166 19.215 19.000 0.082 0.000 0.991 78 A HN 0.535 nan 8.150 nan 0.000 0.502 79 R N 0.634 121.178 120.500 0.072 0.000 2.297 79 R HA 0.534 4.877 4.340 0.006 0.000 0.308 79 R C -0.386 175.964 176.300 0.084 0.000 1.029 79 R CA -0.068 56.079 56.100 0.078 0.000 0.929 79 R CB 1.333 31.666 30.300 0.054 0.000 1.046 79 R HN 0.587 nan 8.270 nan 0.000 0.461 80 V N 1.757 121.730 119.914 0.098 0.000 3.040 80 V HA 0.560 4.684 4.120 0.006 0.000 0.312 80 V C -1.105 175.015 176.094 0.042 0.000 1.115 80 V CA -0.526 61.822 62.300 0.080 0.000 0.998 80 V CB 2.375 34.266 31.823 0.113 0.000 1.042 80 V HN 0.826 nan 8.190 nan 0.000 0.433 81 E N 2.548 122.759 120.200 0.018 0.000 2.343 81 E HA 0.781 5.135 4.350 0.006 0.000 0.270 81 E C -1.216 175.364 176.600 -0.033 0.000 0.895 81 E CA -0.862 55.534 56.400 -0.007 0.000 0.767 81 E CB 2.298 32.001 29.700 0.005 0.000 1.248 81 E HN 0.972 nan 8.360 nan 0.000 0.440 82 A N 2.618 125.401 122.820 -0.062 0.000 2.291 82 A HA 0.568 4.891 4.320 0.006 0.000 0.311 82 A C -0.699 176.852 177.584 -0.055 0.000 1.224 82 A CA -0.639 51.343 52.037 -0.091 0.000 0.821 82 A CB 0.559 19.454 19.000 -0.174 0.000 1.172 82 A HN 0.546 nan 8.150 nan 0.000 0.494 83 R N 1.922 122.407 120.500 -0.025 0.000 2.275 83 R HA 0.574 4.918 4.340 0.006 0.000 0.326 83 R C -0.231 176.086 176.300 0.029 0.000 0.973 83 R CA -0.180 55.926 56.100 0.010 0.000 0.854 83 R CB 1.905 32.218 30.300 0.023 0.000 1.156 83 R HN 0.764 nan 8.270 nan 0.000 0.487 84 A N 2.907 125.751 122.820 0.040 0.000 2.301 84 A HA 0.646 4.970 4.320 0.006 0.000 0.312 84 A C -0.064 177.611 177.584 0.152 0.000 1.182 84 A CA -0.611 51.482 52.037 0.092 0.000 0.826 84 A CB 0.884 19.917 19.000 0.055 0.000 1.134 84 A HN 0.530 nan 8.150 nan 0.000 0.501 85 V N 0.054 120.094 119.914 0.211 0.000 2.925 85 V HA 0.625 4.749 4.120 0.006 0.000 0.311 85 V C -0.429 175.812 176.094 0.245 0.000 1.104 85 V CA -0.867 61.553 62.300 0.199 0.000 0.954 85 V CB 1.553 33.444 31.823 0.114 0.000 1.022 85 V HN 0.952 nan 8.190 nan 0.000 0.427 86 E N 1.583 121.881 120.200 0.163 0.000 2.289 86 E HA 0.463 4.817 4.350 0.006 0.000 0.278 86 E C -0.151 176.358 176.600 -0.151 0.000 1.032 86 E CA -0.272 56.048 56.400 -0.133 0.000 0.854 86 E CB 1.964 31.617 29.700 -0.078 0.000 1.046 86 E HN 0.655 nan 8.360 nan 0.000 0.409 87 V N 3.893 123.658 119.914 -0.250 0.000 3.085 87 V HA 0.104 4.228 4.120 0.006 0.000 0.245 87 V C 0.063 176.070 176.094 -0.144 0.000 1.114 87 V CA 0.556 62.774 62.300 -0.137 0.000 1.108 87 V CB 0.152 31.917 31.823 -0.096 0.000 0.798 87 V HN 0.705 nan 8.190 nan 0.000 0.471 88 N N -0.408 118.160 118.700 -0.220 0.000 2.446 88 N HA 0.453 5.197 4.740 0.006 0.000 0.272 88 N C -1.837 173.567 175.510 -0.177 0.000 1.127 88 N CA -0.430 52.528 53.050 -0.154 0.000 0.896 88 N CB 1.981 40.406 38.487 -0.103 0.000 1.658 88 N HN 0.012 nan 8.380 nan 0.000 0.483 89 L N 2.261 123.420 121.223 -0.107 0.000 2.406 89 L HA 0.689 5.032 4.340 0.006 0.000 0.270 89 L C -1.151 175.689 176.870 -0.051 0.000 0.982 89 L CA -0.020 54.777 54.840 -0.073 0.000 0.843 89 L CB 1.241 43.272 42.059 -0.047 0.000 1.225 89 L HN 0.596 nan 8.230 nan 0.000 0.412 90 S N 3.004 118.674 115.700 -0.050 0.000 2.739 90 S HA 0.493 4.967 4.470 0.006 0.000 0.306 90 S C 0.893 175.457 174.600 -0.060 0.000 1.115 90 S CA -0.499 57.670 58.200 -0.052 0.000 0.985 90 S CB 1.929 65.095 63.200 -0.056 0.000 1.133 90 S HN 0.726 nan 8.310 nan 0.000 0.541 91 R N 0.537 120.998 120.500 -0.064 0.000 2.096 91 R HA 0.080 4.424 4.340 0.006 0.000 0.235 91 R C 1.436 177.662 176.300 -0.122 0.000 1.127 91 R CA 1.541 57.597 56.100 -0.073 0.000 0.968 91 R CB 0.029 30.293 30.300 -0.061 0.000 0.861 91 R HN 0.375 nan 8.270 nan 0.000 0.440 92 R N -0.218 120.185 120.500 -0.163 0.000 2.344 92 R HA 0.137 4.480 4.340 0.006 0.000 0.209 92 R C 0.061 176.142 176.300 -0.365 0.000 0.886 92 R CA 0.931 56.842 56.100 -0.314 0.000 1.040 92 R CB 1.351 31.448 30.300 -0.337 0.000 1.114 92 R HN 0.396 nan 8.270 nan 0.000 0.547 93 T N -2.317 112.130 114.554 -0.179 0.000 2.865 93 T HA 0.832 5.186 4.350 0.006 0.000 0.294 93 T C -1.024 173.664 174.700 -0.021 0.000 1.119 93 T CA -0.853 61.193 62.100 -0.090 0.000 1.007 93 T CB 2.632 71.473 68.868 -0.044 0.000 1.225 93 T HN 0.056 nan 8.240 nan 0.000 0.515 94 A N 0.557 123.411 122.820 0.056 0.000 2.574 94 A HA 0.792 5.116 4.320 0.006 0.000 0.297 94 A C -0.603 177.033 177.584 0.086 0.000 1.062 94 A CA -0.854 51.208 52.037 0.042 0.000 0.686 94 A CB 1.690 20.780 19.000 0.149 0.000 1.285 94 A HN 0.939 nan 8.150 nan 0.000 0.403 95 T N 1.397 115.860 114.554 -0.152 0.000 2.861 95 T HA 0.690 5.043 4.350 0.006 0.000 0.287 95 T C -1.507 172.976 174.700 -0.361 0.000 1.003 95 T CA -0.033 62.032 62.100 -0.059 0.000 0.977 95 T CB 0.742 69.588 68.868 -0.037 0.000 0.996 95 T HN 0.422 nan 8.240 nan 0.000 0.448 96 Y N 0.833 121.256 120.300 0.206 0.000 2.499 96 Y HA 0.654 5.207 4.550 0.005 0.000 0.347 96 Y C 0.261 176.247 175.900 0.143 0.000 0.987 96 Y CA -1.339 56.882 58.100 0.202 0.000 1.044 96 Y CB 1.721 40.394 38.460 0.354 0.000 1.245 96 Y HN 0.482 nan 8.280 nan 0.000 0.461 97 R N 1.457 122.102 120.500 0.241 0.000 2.460 97 R HA 0.840 5.184 4.340 0.006 0.000 0.303 97 R C -2.179 174.235 176.300 0.191 0.000 0.968 97 R CA -0.610 55.593 56.100 0.171 0.000 0.889 97 R CB 1.169 31.528 30.300 0.098 0.000 1.123 97 R HN 0.568 nan 8.270 nan 0.000 0.455 98 V N 3.998 124.021 119.914 0.181 0.000 2.482 98 V HA 0.281 4.405 4.120 0.006 0.000 0.295 98 V C -0.639 175.490 176.094 0.058 0.000 1.026 98 V CA -0.811 61.538 62.300 0.083 0.000 0.856 98 V CB 1.603 33.381 31.823 -0.076 0.000 1.001 98 V HN 0.850 nan 8.190 nan 0.000 0.424 99 E N 3.070 123.297 120.200 0.044 0.000 2.227 99 E HA 0.501 4.855 4.350 0.006 0.000 0.282 99 E C -1.019 175.592 176.600 0.018 0.000 1.015 99 E CA -0.546 55.886 56.400 0.053 0.000 0.823 99 E CB 2.391 32.131 29.700 0.066 0.000 1.081 99 E HN 0.455 nan 8.360 nan 0.000 0.396 100 V N 4.464 124.389 119.914 0.018 0.000 2.350 100 V HA 0.236 4.359 4.120 0.006 0.000 0.276 100 V C -0.133 175.990 176.094 0.048 0.000 1.028 100 V CA -0.537 61.763 62.300 -0.000 0.000 0.860 100 V CB 1.205 33.011 31.823 -0.028 0.000 0.990 100 V HN 0.388 nan 8.190 nan 0.000 0.453 101 V N 3.762 123.700 119.914 0.041 0.000 2.769 101 V HA 0.754 4.878 4.120 0.006 0.000 0.312 101 V C -0.194 175.933 176.094 0.056 0.000 1.061 101 V CA -0.405 61.929 62.300 0.057 0.000 0.931 101 V CB 2.237 34.087 31.823 0.045 0.000 1.010 101 V HN 0.812 nan 8.190 nan 0.000 0.433 102 S N 2.005 117.744 115.700 0.065 0.000 2.614 102 S HA 0.499 4.973 4.470 0.006 0.000 0.275 102 S C -0.396 174.237 174.600 0.056 0.000 1.161 102 S CA -0.423 57.815 58.200 0.063 0.000 0.969 102 S CB 1.171 64.418 63.200 0.079 0.000 1.059 102 S HN 0.822 nan 8.310 nan 0.000 0.482 103 E N 2.403 122.630 120.200 0.046 0.000 2.440 103 E HA -0.225 4.128 4.350 0.006 0.000 0.246 103 E C 0.888 177.509 176.600 0.035 0.000 1.165 103 E CA 1.456 57.879 56.400 0.038 0.000 0.726 103 E CB -1.890 27.834 29.700 0.039 0.000 1.271 103 E HN 1.687 nan 8.360 nan 0.000 0.397 104 G N -0.717 108.103 108.800 0.034 0.000 2.184 104 G HA2 -0.377 3.587 3.960 0.006 0.000 0.264 104 G HA3 -0.377 3.587 3.960 0.006 0.000 0.264 104 G C 0.228 175.149 174.900 0.036 0.000 0.975 104 G CA 0.985 46.103 45.100 0.030 0.000 0.642 104 G HN 0.333 nan 8.290 nan 0.000 0.536 105 K N -0.447 119.982 120.400 0.048 0.000 2.207 105 K HA 0.632 4.955 4.320 0.006 0.000 0.255 105 K C -0.452 176.200 176.600 0.085 0.000 0.941 105 K CA -1.159 55.163 56.287 0.059 0.000 0.825 105 K CB 2.209 34.746 32.500 0.062 0.000 1.119 105 K HN 0.070 nan 8.250 nan 0.000 0.430 106 L N 4.048 125.331 121.223 0.100 0.000 2.385 106 L HA 0.040 4.383 4.340 0.006 0.000 0.281 106 L C 0.498 177.533 176.870 0.274 0.000 1.106 106 L CA 0.448 55.389 54.840 0.169 0.000 0.856 106 L CB 0.795 42.950 42.059 0.162 0.000 1.186 106 L HN 0.577 nan 8.230 nan 0.000 0.453 107 V N 4.783 124.831 119.914 0.223 0.000 2.535 107 V HA 0.372 4.496 4.120 0.006 0.000 0.246 107 V C 0.918 177.096 176.094 0.141 0.000 1.045 107 V CA 1.073 63.498 62.300 0.208 0.000 1.058 107 V CB -0.570 31.336 31.823 0.138 0.000 0.689 107 V HN 0.909 nan 8.190 nan 0.000 0.461 108 A N -0.547 122.286 122.820 0.021 0.000 2.601 108 A HA 0.742 5.066 4.320 0.006 0.000 0.291 108 A C -2.097 175.350 177.584 -0.229 0.000 1.075 108 A CA -0.417 51.375 52.037 -0.409 0.000 0.671 108 A CB 1.683 20.475 19.000 -0.347 0.000 1.277 108 A HN 0.119 nan 8.150 nan 0.000 0.417 109 L N 0.704 121.694 121.223 -0.388 0.000 2.381 109 L HA 0.851 5.194 4.340 0.006 0.000 0.274 109 L C -1.554 175.262 176.870 -0.090 0.000 0.988 109 L CA -0.448 54.352 54.840 -0.066 0.000 0.824 109 L CB 1.353 43.491 42.059 0.130 0.000 1.263 109 L HN 0.751 nan 8.230 nan 0.000 0.410 110 F N 3.746 123.584 119.950 -0.187 0.000 2.458 110 F HA 0.784 5.314 4.527 0.005 0.000 0.336 110 F C -0.603 175.086 175.800 -0.186 0.000 1.114 110 F CA -0.118 57.744 58.000 -0.230 0.000 0.987 110 F CB 1.892 40.715 39.000 -0.294 0.000 1.130 110 F HN 0.527 nan 8.300 nan 0.000 0.458 111 T N 4.430 118.673 114.554 -0.517 0.000 2.841 111 T HA 0.734 5.087 4.350 0.006 0.000 0.285 111 T C -0.384 173.910 174.700 -0.677 0.000 0.991 111 T CA -0.757 61.138 62.100 -0.342 0.000 0.966 111 T CB 1.313 70.056 68.868 -0.208 0.000 0.962 111 T HN 0.947 nan 8.240 nan 0.000 0.438 112 G N 1.316 109.858 108.800 -0.430 0.000 2.667 112 G HA2 0.631 4.594 3.960 0.006 0.000 0.298 112 G HA3 0.631 4.594 3.960 0.006 0.000 0.298 112 G C -1.104 173.818 174.900 0.035 0.000 1.377 112 G CA -0.572 44.199 45.100 -0.548 0.000 0.964 112 G HN 0.603 nan 8.290 nan 0.000 0.493 113 T N 0.495 115.147 114.554 0.164 0.000 2.841 113 T HA 0.660 5.014 4.350 0.006 0.000 0.283 113 T C 0.186 175.147 174.700 0.434 0.000 1.000 113 T CA -0.442 61.843 62.100 0.310 0.000 0.977 113 T CB 1.588 70.544 68.868 0.147 0.000 0.979 113 T HN 1.099 nan 8.240 nan 0.000 0.446 114 V N 0.672 120.829 119.914 0.405 0.000 2.919 114 V HA 0.830 4.953 4.120 0.006 0.000 0.316 114 V C -0.968 175.274 176.094 0.246 0.000 1.077 114 V CA -1.237 61.249 62.300 0.309 0.000 0.977 114 V CB 1.663 33.593 31.823 0.179 0.000 1.039 114 V HN 0.742 nan 8.190 nan 0.000 0.441 115 F N 2.924 122.928 119.950 0.090 0.000 2.388 115 F HA 0.650 5.180 4.527 0.005 0.000 0.358 115 F C 0.596 176.421 175.800 0.041 0.000 1.122 115 F CA -0.817 57.219 58.000 0.060 0.000 1.056 115 F CB 1.087 40.116 39.000 0.049 0.000 1.155 115 F HN 0.574 nan 8.300 nan 0.000 0.461 116 R N 6.923 127.318 120.500 -0.175 0.000 2.347 116 R HA 0.415 4.758 4.340 0.006 0.000 0.304 116 R C -0.492 175.819 176.300 0.018 0.000 1.072 116 R CA -0.427 55.638 56.100 -0.058 0.000 0.980 116 R CB 0.746 30.981 30.300 -0.109 0.000 0.986 116 R HN 0.680 nan 8.270 nan 0.000 0.448 117 L N 0.000 121.303 121.223 0.133 0.000 2.949 117 L HA 0.000 4.344 4.340 0.006 0.000 0.249 117 L CA 0.000 54.939 54.840 0.165 0.000 0.813 117 L CB 0.000 42.141 42.059 0.136 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502