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 1wlv_1_C DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL NLHGTAHGGF 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 0.000 176.338 176.300 0.063 0.000 2.045 3 D CA 0.000 54.023 54.000 0.038 0.000 0.868 3 D CB 0.000 40.819 40.800 0.032 0.000 0.688 4 P HA -0.103 nan 4.420 nan 0.000 0.215 4 P C 1.440 178.844 177.300 0.174 0.000 1.157 4 P CA 0.699 63.862 63.100 0.105 0.000 0.874 4 P CB 0.058 31.815 31.700 0.096 0.000 0.790 5 F N -0.677 119.283 119.950 0.017 0.000 2.146 5 F HA -0.106 4.421 4.527 0.001 0.000 0.298 5 F C 2.238 178.053 175.800 0.026 0.000 1.096 5 F CA 1.365 59.381 58.000 0.026 0.000 1.275 5 F CB -0.839 38.176 39.000 0.024 0.000 1.008 5 F HN -0.197 nan 8.300 nan 0.000 0.480 6 M N -0.407 119.205 119.600 0.019 0.000 2.117 6 M HA -0.196 4.284 4.480 0.001 0.000 0.262 6 M C 2.085 178.343 176.300 -0.071 0.000 1.065 6 M CA 1.548 56.794 55.300 -0.089 0.000 1.114 6 M CB -0.487 32.091 32.600 -0.037 0.000 1.361 6 M HN -0.003 nan 8.290 nan 0.000 0.408 7 E N 0.407 120.599 120.200 -0.012 0.000 2.110 7 E HA -0.119 4.231 4.350 0.001 0.000 0.193 7 E C 2.106 178.710 176.600 0.006 0.000 0.988 7 E CA 1.473 57.874 56.400 0.003 0.000 0.804 7 E CB -0.364 29.349 29.700 0.022 0.000 0.745 7 E HN 0.496 nan 8.360 nan 0.000 0.458 8 A N 1.014 123.837 122.820 0.006 0.000 1.933 8 A HA -0.105 4.215 4.320 0.001 0.000 0.218 8 A C 2.219 179.808 177.584 0.009 0.000 1.175 8 A CA 0.966 53.017 52.037 0.022 0.000 0.628 8 A CB -0.517 18.530 19.000 0.077 0.000 0.814 8 A HN 0.195 nan 8.150 nan 0.000 0.444 9 L N -1.136 120.032 121.223 -0.092 0.000 2.591 9 L HA 0.183 4.523 4.340 0.001 0.000 0.228 9 L C 1.564 178.506 176.870 0.121 0.000 1.133 9 L CA 0.441 55.282 54.840 0.002 0.000 0.880 9 L CB -0.390 41.517 42.059 -0.254 0.000 1.033 9 L HN 0.576 nan 8.230 nan 0.000 0.450 10 G N 1.020 109.857 108.800 0.061 0.000 2.176 10 G HA2 -0.273 3.688 3.960 0.001 0.000 0.252 10 G HA3 -0.273 3.688 3.960 0.001 0.000 0.252 10 G C 0.137 175.067 174.900 0.049 0.000 1.024 10 G CA -0.086 45.058 45.100 0.073 0.000 0.755 10 G HN 0.255 nan 8.290 nan 0.000 0.507 11 L N -0.325 120.895 121.223 -0.006 0.000 2.375 11 L HA 0.599 4.939 4.340 0.001 0.000 0.271 11 L C 0.335 177.189 176.870 -0.026 0.000 1.107 11 L CA -0.506 54.313 54.840 -0.036 0.000 0.806 11 L CB 1.003 42.997 42.059 -0.109 0.000 1.146 11 L HN -0.090 nan 8.230 nan 0.000 0.447 12 K N 2.127 122.514 120.400 -0.022 0.000 2.378 12 K HA 0.448 4.769 4.320 0.001 0.000 0.252 12 K C -1.049 175.538 176.600 -0.021 0.000 0.931 12 K CA -0.752 55.527 56.287 -0.015 0.000 0.794 12 K CB 2.586 35.086 32.500 -0.000 0.000 1.181 12 K HN 0.206 nan 8.250 nan 0.000 0.425 13 V N 4.815 124.716 119.914 -0.021 0.000 2.488 13 V HA 0.145 4.266 4.120 0.001 0.000 0.277 13 V C 1.501 177.596 176.094 0.001 0.000 1.046 13 V CA -0.055 62.232 62.300 -0.021 0.000 0.986 13 V CB 0.504 32.307 31.823 -0.032 0.000 0.989 13 V HN 0.646 nan 8.190 nan 0.000 0.475 14 L N 3.212 124.447 121.223 0.021 0.000 2.425 14 L HA 0.338 4.679 4.340 0.001 0.000 0.215 14 L C 0.523 177.463 176.870 0.115 0.000 1.065 14 L CA 0.385 55.255 54.840 0.050 0.000 0.842 14 L CB 0.164 42.249 42.059 0.044 0.000 1.033 14 L HN 0.762 nan 8.230 nan 0.000 0.474 15 H N -0.420 118.636 119.070 -0.022 0.000 3.038 15 H HA 0.629 5.186 4.556 0.002 0.000 0.362 15 H C -1.780 173.534 175.328 -0.023 0.000 1.167 15 H CA -0.847 55.190 56.048 -0.018 0.000 1.197 15 H CB 1.972 31.726 29.762 -0.012 0.000 1.840 15 H HN -0.176 nan 8.280 nan 0.000 0.540 16 L N 4.039 124.924 121.223 -0.563 0.000 2.516 16 L HA 0.878 5.218 4.340 0.001 0.000 0.267 16 L C -1.588 174.997 176.870 -0.476 0.000 0.957 16 L CA 0.210 54.811 54.840 -0.398 0.000 0.860 16 L CB 1.353 43.293 42.059 -0.198 0.000 1.265 16 L HN 0.890 nan 8.230 nan 0.000 0.403 17 A N 4.575 127.189 122.820 -0.343 0.000 2.583 17 A HA 0.939 5.259 4.320 0.001 0.000 0.289 17 A C -2.954 174.586 177.584 -0.073 0.000 1.151 17 A CA -1.521 50.401 52.037 -0.191 0.000 0.695 17 A CB 1.284 20.201 19.000 -0.137 0.000 1.290 17 A HN 0.490 nan 8.150 nan 0.000 0.419 18 P HA 0.244 nan 4.420 nan 0.000 0.256 18 P C 0.901 178.226 177.300 0.042 0.000 1.173 18 P CA 2.455 65.558 63.100 0.004 0.000 0.768 18 P CB 0.187 31.893 31.700 0.010 0.000 0.758 19 G N 2.398 111.239 108.800 0.068 0.000 2.168 19 G HA2 -0.239 3.722 3.960 0.001 0.000 0.257 19 G HA3 -0.239 3.722 3.960 0.001 0.000 0.257 19 G C -0.119 174.892 174.900 0.186 0.000 0.997 19 G CA 0.447 45.650 45.100 0.172 0.000 0.708 19 G HN 0.670 nan 8.290 nan 0.000 0.520 20 E N -1.662 118.586 120.200 0.080 0.000 2.412 20 E HA 0.818 5.168 4.350 0.001 0.000 0.279 20 E C -0.609 175.995 176.600 0.007 0.000 0.984 20 E CA -0.745 55.705 56.400 0.084 0.000 0.788 20 E CB 1.776 31.553 29.700 0.129 0.000 1.277 20 E HN 1.538 nan 8.360 nan 0.000 0.455 21 A N 1.054 123.892 122.820 0.031 0.000 2.594 21 A HA 0.590 4.911 4.320 0.001 0.000 0.296 21 A C -1.665 175.940 177.584 0.036 0.000 1.061 21 A CA -0.672 51.361 52.037 -0.006 0.000 0.689 21 A CB 1.943 20.895 19.000 -0.080 0.000 1.280 21 A HN 0.400 nan 8.150 nan 0.000 0.406 22 V N 1.395 121.341 119.914 0.053 0.000 2.577 22 V HA 0.635 4.755 4.120 0.001 0.000 0.303 22 V C -0.606 175.488 176.094 0.001 0.000 1.042 22 V CA -0.552 61.770 62.300 0.038 0.000 0.872 22 V CB 1.556 33.426 31.823 0.078 0.000 0.998 22 V HN 0.814 nan 8.190 nan 0.000 0.423 23 V N 3.321 123.212 119.914 -0.038 0.000 2.680 23 V HA 0.946 5.067 4.120 0.001 0.000 0.309 23 V C 0.164 176.226 176.094 -0.053 0.000 1.052 23 V CA -0.384 61.883 62.300 -0.056 0.000 0.908 23 V CB 1.993 33.757 31.823 -0.099 0.000 1.001 23 V HN 1.048 nan 8.190 nan 0.000 0.431 24 A N 2.445 125.243 122.820 -0.036 0.000 2.423 24 A HA 1.062 5.383 4.320 0.001 0.000 0.304 24 A C -0.058 177.522 177.584 -0.006 0.000 1.104 24 A CA -0.042 51.984 52.037 -0.018 0.000 0.757 24 A CB 2.121 21.123 19.000 0.003 0.000 1.313 24 A HN 1.406 nan 8.150 nan 0.000 0.423 25 G N -0.710 108.108 108.800 0.031 0.000 2.606 25 G HA2 0.566 4.526 3.960 0.001 0.000 0.300 25 G HA3 0.566 4.526 3.960 0.001 0.000 0.300 25 G C -1.689 173.302 174.900 0.151 0.000 1.360 25 G CA -0.236 44.922 45.100 0.096 0.000 0.783 25 G HN 0.873 nan 8.290 nan 0.000 0.484 26 E N -0.590 119.739 120.200 0.214 0.000 2.314 26 E HA 0.517 4.867 4.350 0.001 0.000 0.272 26 E C -1.066 175.651 176.600 0.195 0.000 0.884 26 E CA -0.712 55.792 56.400 0.173 0.000 0.753 26 E CB 2.589 32.349 29.700 0.101 0.000 1.213 26 E HN 0.291 nan 8.360 nan 0.000 0.432 27 V N 4.885 124.874 119.914 0.126 0.000 2.415 27 V HA 0.226 4.346 4.120 0.001 0.000 0.267 27 V C 0.477 176.555 176.094 -0.027 0.000 1.042 27 V CA 0.180 62.476 62.300 -0.007 0.000 1.000 27 V CB 0.130 31.964 31.823 0.017 0.000 1.015 27 V HN 0.610 nan 8.190 nan 0.000 0.478 28 R N 3.451 123.892 120.500 -0.098 0.000 2.700 28 R HA 0.634 4.975 4.340 0.001 0.000 0.253 28 R C 1.500 177.619 176.300 -0.302 0.000 1.091 28 R CA -0.251 55.689 56.100 -0.267 0.000 1.104 28 R CB 0.789 30.820 30.300 -0.449 0.000 1.202 28 R HN 0.635 nan 8.270 nan 0.000 0.532 29 A N 1.148 123.832 122.820 -0.226 0.000 1.978 29 A HA -0.190 4.130 4.320 0.001 0.000 0.220 29 A C 1.291 178.760 177.584 -0.191 0.000 1.170 29 A CA 2.014 53.954 52.037 -0.161 0.000 0.636 29 A CB -0.556 18.375 19.000 -0.114 0.000 0.810 29 A HN 0.865 nan 8.150 nan 0.000 0.448 30 D N -1.656 118.553 120.400 -0.320 0.000 2.336 30 D HA -0.057 4.584 4.640 0.001 0.000 0.229 30 D C 0.658 176.816 176.300 -0.236 0.000 1.061 30 D CA 0.534 54.373 54.000 -0.268 0.000 0.875 30 D CB -0.715 39.925 40.800 -0.267 0.000 0.904 30 D HN 0.751 nan 8.370 nan 0.000 0.525 31 H N -0.486 118.455 119.070 -0.216 0.000 2.672 31 H HA 0.318 4.875 4.556 0.001 0.000 0.277 31 H C 0.412 175.658 175.328 -0.137 0.000 1.074 31 H CA -0.545 55.308 56.048 -0.325 0.000 1.173 31 H CB 0.944 30.163 29.762 -0.905 0.000 1.558 31 H HN -0.038 nan 8.280 nan 0.000 0.539 32 L N 1.812 123.052 121.223 0.029 0.000 2.421 32 L HA 0.169 4.510 4.340 0.001 0.000 0.263 32 L C 0.441 177.389 176.870 0.130 0.000 1.122 32 L CA -0.872 54.007 54.840 0.066 0.000 0.804 32 L CB 0.632 42.703 42.059 0.020 0.000 1.150 32 L HN 0.351 nan 8.230 nan 0.000 0.457 33 N N 0.965 119.733 118.700 0.113 0.000 2.643 33 N HA 0.221 4.961 4.740 0.001 0.000 0.305 33 N C 0.707 176.215 175.510 -0.003 0.000 1.283 33 N CA -0.832 52.271 53.050 0.088 0.000 0.946 33 N CB 0.111 38.520 38.487 -0.129 0.000 1.149 33 N HN 0.660 nan 8.380 nan 0.000 0.600 34 L N -3.322 117.838 121.223 -0.105 0.000 2.353 34 L HA 0.038 4.379 4.340 0.001 0.000 0.220 34 L C 0.886 177.659 176.870 -0.162 0.000 1.133 34 L CA 1.419 56.162 54.840 -0.160 0.000 0.798 34 L CB -0.597 41.310 42.059 -0.253 0.000 0.922 34 L HN 0.430 nan 8.230 nan 0.000 0.445 35 H N 0.923 119.977 119.070 -0.027 0.000 2.553 35 H HA 0.252 4.808 4.556 0.001 0.000 0.265 35 H C 1.763 177.082 175.328 -0.015 0.000 0.964 35 H CA 0.464 56.496 56.048 -0.026 0.000 1.156 35 H CB 0.640 30.378 29.762 -0.041 0.000 1.411 35 H HN 0.588 nan 8.280 nan 0.000 0.558 36 G N 1.599 110.453 108.800 0.089 0.000 2.136 36 G HA2 -0.282 3.679 3.960 0.001 0.000 0.242 36 G HA3 -0.282 3.679 3.960 0.001 0.000 0.242 36 G C 0.607 175.539 174.900 0.054 0.000 0.989 36 G CA 0.653 45.786 45.100 0.056 0.000 0.682 36 G HN 0.610 nan 8.290 nan 0.000 0.522 37 T N -2.397 112.199 114.554 0.069 0.000 2.940 37 T HA 0.838 5.189 4.350 0.001 0.000 0.288 37 T C 0.542 175.282 174.700 0.067 0.000 1.045 37 T CA 0.267 62.402 62.100 0.058 0.000 1.018 37 T CB 1.962 70.860 68.868 0.050 0.000 1.151 37 T HN 1.797 nan 8.240 nan 0.000 0.529 38 A N 2.103 124.974 122.820 0.084 0.000 2.561 38 A HA 0.158 4.479 4.320 0.001 0.000 0.251 38 A C 0.610 178.296 177.584 0.170 0.000 1.062 38 A CA -0.084 52.035 52.037 0.138 0.000 0.761 38 A CB -0.840 18.278 19.000 0.198 0.000 0.986 38 A HN 0.914 nan 8.150 nan 0.000 0.510 39 H N 2.476 121.619 119.070 0.121 0.000 2.928 39 H HA 0.047 4.603 4.556 0.000 0.000 0.338 39 H C 1.632 177.050 175.328 0.150 0.000 1.047 39 H CA 1.228 57.344 56.048 0.112 0.000 1.435 39 H CB 0.952 30.793 29.762 0.131 0.000 1.428 39 H HN 0.711 nan 8.280 nan 0.000 0.590 40 G N 3.290 112.093 108.800 0.005 0.000 2.462 40 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 40 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 40 G C 1.619 176.791 174.900 0.452 0.000 1.121 40 G CA 0.586 45.723 45.100 0.061 0.000 0.758 40 G HN 0.701 nan 8.290 nan 0.000 0.559 41 G N -0.038 109.167 108.800 0.675 0.000 2.448 41 G HA2 -0.047 3.914 3.960 0.001 0.000 0.218 41 G HA3 -0.047 3.914 3.960 0.001 0.000 0.218 41 G C 1.470 176.596 174.900 0.377 0.000 1.135 41 G CA 0.682 46.048 45.100 0.444 0.000 0.784 41 G HN 0.377 nan 8.290 nan 0.000 0.543 42 F N 1.220 121.305 119.950 0.225 0.000 2.149 42 F HA 0.173 4.701 4.527 0.002 0.000 0.294 42 F C 2.349 178.199 175.800 0.084 0.000 1.095 42 F CA 0.838 58.875 58.000 0.061 0.000 1.276 42 F CB -0.207 38.782 39.000 -0.019 0.000 1.023 42 F HN 0.014 nan 8.300 nan 0.000 0.480 43 L N -0.813 120.486 121.223 0.126 0.000 2.083 43 L HA -0.246 4.095 4.340 0.001 0.000 0.209 43 L C 2.405 179.279 176.870 0.006 0.000 1.083 43 L CA 1.754 56.607 54.840 0.022 0.000 0.752 43 L CB -1.109 41.117 42.059 0.277 0.000 0.899 43 L HN 0.268 nan 8.230 nan 0.000 0.433 44 Y N 0.806 121.152 120.300 0.077 0.000 2.200 44 Y HA -0.235 4.316 4.550 0.003 0.000 0.290 44 Y C 2.524 178.415 175.900 -0.014 0.000 1.137 44 Y CA 1.244 59.395 58.100 0.085 0.000 1.163 44 Y CB -0.227 38.356 38.460 0.205 0.000 0.988 44 Y HN 0.088 nan 8.280 nan 0.000 0.518 45 A N 0.214 123.131 122.820 0.161 0.000 1.940 45 A HA -0.206 4.115 4.320 0.001 0.000 0.219 45 A C 2.169 179.617 177.584 -0.227 0.000 1.176 45 A CA 1.812 53.886 52.037 0.061 0.000 0.631 45 A CB -1.219 17.832 19.000 0.086 0.000 0.814 45 A HN 0.582 nan 8.150 nan 0.000 0.446 46 L N -0.260 120.716 121.223 -0.411 0.000 1.994 46 L HA -0.030 4.310 4.340 0.001 0.000 0.208 46 L C 2.646 179.287 176.870 -0.383 0.000 1.071 46 L CA 2.406 56.986 54.840 -0.433 0.000 0.745 46 L CB -0.930 40.816 42.059 -0.522 0.000 0.892 46 L HN 0.311 nan 8.230 nan 0.000 0.431 47 A N -0.797 121.748 122.820 -0.459 0.000 1.902 47 A HA -0.287 4.033 4.320 0.001 0.000 0.217 47 A C 2.100 179.122 177.584 -0.937 0.000 1.181 47 A CA 1.931 53.563 52.037 -0.675 0.000 0.623 47 A CB -1.137 17.409 19.000 -0.757 0.000 0.818 47 A HN 0.619 nan 8.150 nan 0.000 0.443 48 D N -0.705 119.168 120.400 -0.879 0.000 2.178 48 D HA -0.088 4.553 4.640 0.001 0.000 0.201 48 D C 2.064 178.253 176.300 -0.185 0.000 0.980 48 D CA 1.514 55.188 54.000 -0.542 0.000 0.842 48 D CB 0.028 40.645 40.800 -0.306 0.000 0.948 48 D HN 0.352 nan 8.370 nan 0.000 0.472 49 S N -0.508 115.069 115.700 -0.205 0.000 2.368 49 S HA -0.098 4.373 4.470 0.001 0.000 0.224 49 S C 2.067 176.571 174.600 -0.159 0.000 1.029 49 S CA 0.985 59.105 58.200 -0.134 0.000 0.988 49 S CB -0.367 62.753 63.200 -0.134 0.000 0.838 49 S HN 0.459 nan 8.310 nan 0.000 0.462 50 A N 1.007 123.707 122.820 -0.199 0.000 1.930 50 A HA -0.028 4.293 4.320 0.001 0.000 0.217 50 A C 1.885 179.368 177.584 -0.168 0.000 1.175 50 A CA 1.278 53.214 52.037 -0.168 0.000 0.627 50 A CB -0.801 18.101 19.000 -0.163 0.000 0.815 50 A HN 0.511 nan 8.150 nan 0.000 0.443 51 F N 1.338 121.059 119.950 -0.383 0.000 2.102 51 F HA -0.080 4.446 4.527 -0.002 0.000 0.298 51 F C 2.392 177.990 175.800 -0.336 0.000 1.105 51 F CA 1.174 58.956 58.000 -0.364 0.000 1.239 51 F CB -0.669 38.100 39.000 -0.386 0.000 0.991 51 F HN 0.234 nan 8.300 nan 0.000 0.474 52 A N 0.946 123.508 122.820 -0.431 0.000 1.877 52 A HA -0.099 4.222 4.320 0.001 0.000 0.216 52 A C 2.357 179.714 177.584 -0.377 0.000 1.186 52 A CA 1.808 53.559 52.037 -0.477 0.000 0.620 52 A CB -1.227 17.642 19.000 -0.219 0.000 0.822 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 L N -0.751 120.312 121.223 -0.267 0.000 2.017 53 L HA -0.196 4.145 4.340 0.001 0.000 0.208 53 L C 3.129 179.851 176.870 -0.247 0.000 1.073 53 L CA 1.127 55.841 54.840 -0.210 0.000 0.745 53 L CB -0.612 41.357 42.059 -0.151 0.000 0.894 53 L HN 0.437 nan 8.230 nan 0.000 0.432 54 A N 0.306 122.940 122.820 -0.309 0.000 1.877 54 A HA -0.236 4.084 4.320 0.001 0.000 0.216 54 A C 2.538 179.860 177.584 -0.438 0.000 1.186 54 A CA 2.208 54.053 52.037 -0.319 0.000 0.620 54 A CB -0.803 18.003 19.000 -0.323 0.000 0.822 54 A HN 0.533 nan 8.150 nan 0.000 0.443 55 S N 0.241 115.483 115.700 -0.764 0.000 2.383 55 S HA -0.146 4.324 4.470 0.001 0.000 0.227 55 S C 1.553 176.012 174.600 -0.236 0.000 1.026 55 S CA 1.220 59.078 58.200 -0.570 0.000 0.981 55 S CB -0.650 62.130 63.200 -0.699 0.000 0.818 55 S HN 0.573 nan 8.310 nan 0.000 0.472 56 N N 1.945 120.497 118.700 -0.245 0.000 2.520 56 N HA -0.039 4.702 4.740 0.001 0.000 0.185 56 N C 1.672 177.125 175.510 -0.094 0.000 1.068 56 N CA 1.497 54.461 53.050 -0.144 0.000 0.911 56 N CB -0.552 37.851 38.487 -0.140 0.000 0.961 56 N HN 0.848 nan 8.380 nan 0.000 0.446 57 T N -1.760 112.738 114.554 -0.093 0.000 3.072 57 T HA 0.068 4.418 4.350 0.001 0.000 0.266 57 T C 1.528 176.213 174.700 -0.025 0.000 1.127 57 T CA 0.508 62.574 62.100 -0.056 0.000 1.107 57 T CB 0.162 69.000 68.868 -0.051 0.000 0.910 57 T HN -0.020 nan 8.240 nan 0.000 0.513 58 R N 1.289 121.782 120.500 -0.012 0.000 2.312 58 R HA 0.497 4.837 4.340 0.001 0.000 0.205 58 R C 1.314 177.611 176.300 -0.004 0.000 0.904 58 R CA 0.565 56.670 56.100 0.009 0.000 1.052 58 R CB 0.072 30.401 30.300 0.049 0.000 1.014 58 R HN 0.622 nan 8.270 nan 0.000 0.503 59 G N 1.545 110.334 108.800 -0.018 0.000 2.354 59 G HA2 -0.089 3.872 3.960 0.001 0.000 0.582 59 G HA3 -0.089 3.872 3.960 0.001 0.000 0.582 59 G C -2.990 171.898 174.900 -0.020 0.000 1.316 59 G CA -1.199 43.892 45.100 -0.016 0.000 0.995 59 G HN -0.132 nan 8.290 nan 0.000 0.573 60 P HA 0.475 nan 4.420 nan 0.000 0.268 60 P C -0.140 177.169 177.300 0.015 0.000 1.204 60 P CA 0.922 64.020 63.100 -0.003 0.000 0.768 60 P CB 1.350 33.056 31.700 0.011 0.000 0.842 61 A N 2.926 125.748 122.820 0.004 0.000 2.594 61 A HA 0.598 4.918 4.320 0.001 0.000 0.295 61 A C -1.428 176.176 177.584 0.034 0.000 1.071 61 A CA -0.708 51.352 52.037 0.038 0.000 0.685 61 A CB 1.986 20.984 19.000 -0.003 0.000 1.285 61 A HN 0.417 nan 8.150 nan 0.000 0.405 62 V N 1.176 121.156 119.914 0.109 0.000 2.604 62 V HA 0.767 4.887 4.120 0.001 0.000 0.305 62 V C 0.445 176.629 176.094 0.150 0.000 1.043 62 V CA -0.013 62.345 62.300 0.096 0.000 0.888 62 V CB 1.396 33.270 31.823 0.085 0.000 0.995 62 V HN 2.025 nan 8.190 nan 0.000 0.429 63 A N 6.035 128.952 122.820 0.161 0.000 2.477 63 A HA 0.513 4.833 4.320 0.001 0.000 0.246 63 A C 0.478 178.205 177.584 0.238 0.000 1.078 63 A CA 0.101 52.318 52.037 0.301 0.000 0.770 63 A CB 0.328 19.587 19.000 0.432 0.000 1.011 63 A HN 1.015 nan 8.150 nan 0.000 0.494 64 L N 1.418 122.791 121.223 0.249 0.000 2.488 64 L HA 0.250 4.591 4.340 0.001 0.000 0.186 64 L C 1.072 178.016 176.870 0.123 0.000 1.124 64 L CA 0.622 55.562 54.840 0.168 0.000 0.838 64 L CB 0.016 42.182 42.059 0.177 0.000 1.107 64 L HN 0.650 nan 8.230 nan 0.000 0.494 65 S N -1.060 114.704 115.700 0.107 0.000 2.571 65 S HA 0.587 5.057 4.470 0.001 0.000 0.284 65 S C -1.173 173.386 174.600 -0.069 0.000 1.128 65 S CA -0.644 57.573 58.200 0.027 0.000 0.970 65 S CB 1.323 64.528 63.200 0.008 0.000 1.039 65 S HN 0.205 nan 8.310 nan 0.000 0.485 66 C N 3.486 122.707 119.300 -0.132 0.000 2.712 66 C HA 0.756 5.217 4.460 0.001 0.000 0.308 66 C C -0.264 174.527 174.990 -0.332 0.000 1.201 66 C CA -0.910 57.865 59.018 -0.405 0.000 1.554 66 C CB 1.597 29.113 27.740 -0.374 0.000 2.117 66 C HN 0.987 nan 8.230 nan 0.000 0.480 67 R N 1.914 122.096 120.500 -0.530 0.000 2.686 67 R HA 0.819 5.159 4.340 0.001 0.000 0.286 67 R C -1.433 174.649 176.300 -0.364 0.000 0.969 67 R CA -0.532 55.376 56.100 -0.320 0.000 0.898 67 R CB 1.574 31.731 30.300 -0.237 0.000 1.183 67 R HN 0.791 nan 8.270 nan 0.000 0.456 68 M N 3.247 122.727 119.600 -0.200 0.000 2.204 68 M HA 0.384 4.864 4.480 0.001 0.000 0.293 68 M C -1.970 174.078 176.300 -0.421 0.000 0.994 68 M CA -0.253 54.880 55.300 -0.277 0.000 0.925 68 M CB 2.022 34.538 32.600 -0.141 0.000 1.577 68 M HN 0.489 nan 8.290 nan 0.000 0.439 69 D N 4.386 124.472 120.400 -0.523 0.000 2.308 69 D HA 0.284 4.925 4.640 0.001 0.000 0.242 69 D C -1.540 174.193 176.300 -0.944 0.000 1.059 69 D CA 0.112 53.800 54.000 -0.521 0.000 0.830 69 D CB 1.164 41.782 40.800 -0.302 0.000 1.161 69 D HN 0.536 nan 8.370 nan 0.000 0.494 70 Y N 1.601 121.632 120.300 -0.448 0.000 2.341 70 Y HA 0.194 4.745 4.550 0.002 0.000 0.340 70 Y C 0.732 176.449 175.900 -0.305 0.000 0.997 70 Y CA -0.700 57.163 58.100 -0.396 0.000 1.149 70 Y CB 0.684 39.066 38.460 -0.130 0.000 1.171 70 Y HN 0.303 nan 8.280 nan 0.000 0.494 71 F N 0.442 120.492 119.950 0.167 0.000 2.553 71 F HA 0.351 4.878 4.527 -0.000 0.000 0.282 71 F C 0.486 176.341 175.800 0.092 0.000 1.089 71 F CA -0.390 57.672 58.000 0.104 0.000 1.411 71 F CB 0.235 39.273 39.000 0.065 0.000 1.125 71 F HN 0.156 nan 8.300 nan 0.000 0.610 72 R N 0.729 121.390 120.500 0.268 0.000 2.621 72 R HA 0.402 4.743 4.340 0.001 0.000 0.284 72 R C -2.756 173.626 176.300 0.137 0.000 0.998 72 R CA -1.799 54.406 56.100 0.175 0.000 0.895 72 R CB 1.920 32.317 30.300 0.161 0.000 1.195 72 R HN -0.170 nan 8.270 nan 0.000 0.450 73 P HA 0.336 nan 4.420 nan 0.000 0.279 73 P C -0.911 176.437 177.300 0.080 0.000 1.252 73 P CA -0.388 62.757 63.100 0.074 0.000 0.811 73 P CB 1.258 32.980 31.700 0.037 0.000 1.035 74 L N 0.299 121.573 121.223 0.085 0.000 2.371 74 L HA 0.695 5.036 4.340 0.001 0.000 0.262 74 L C 0.717 177.628 176.870 0.068 0.000 1.006 74 L CA -0.787 54.104 54.840 0.085 0.000 0.818 74 L CB 2.361 44.490 42.059 0.116 0.000 1.354 74 L HN 0.512 nan 8.230 nan 0.000 0.415 75 G N 0.198 109.030 108.800 0.054 0.000 2.597 75 G HA2 0.676 4.636 3.960 0.001 0.000 0.317 75 G HA3 0.676 4.636 3.960 0.001 0.000 0.317 75 G C -0.641 174.276 174.900 0.030 0.000 1.230 75 G CA -0.531 44.591 45.100 0.037 0.000 0.996 75 G HN 0.746 nan 8.290 nan 0.000 0.490 76 A N -1.329 121.497 122.820 0.010 0.000 2.531 76 A HA 0.507 4.828 4.320 0.001 0.000 0.236 76 A C 1.589 179.176 177.584 0.004 0.000 1.062 76 A CA 1.467 53.499 52.037 -0.007 0.000 0.760 76 A CB -0.305 18.680 19.000 -0.026 0.000 0.995 76 A HN 2.591 nan 8.150 nan 0.000 0.501 77 G N 0.535 109.339 108.800 0.006 0.000 2.234 77 G HA2 0.146 4.107 3.960 0.001 0.000 0.235 77 G HA3 0.146 4.107 3.960 0.001 0.000 0.235 77 G C 0.678 175.599 174.900 0.035 0.000 0.997 77 G CA 0.417 45.526 45.100 0.016 0.000 0.623 77 G HN 2.283 nan 8.290 nan 0.000 0.514 78 A N 0.485 123.334 122.820 0.048 0.000 2.520 78 A HA 0.648 4.968 4.320 0.001 0.000 0.245 78 A C 0.648 178.281 177.584 0.081 0.000 1.072 78 A CA 0.498 52.574 52.037 0.064 0.000 0.761 78 A CB 0.168 19.215 19.000 0.078 0.000 1.004 78 A HN 0.505 nan 8.150 nan 0.000 0.499 79 R N 0.955 121.497 120.500 0.069 0.000 2.308 79 R HA 0.516 4.857 4.340 0.001 0.000 0.305 79 R C -0.359 175.987 176.300 0.077 0.000 1.053 79 R CA -0.166 55.977 56.100 0.071 0.000 0.957 79 R CB 1.196 31.526 30.300 0.049 0.000 1.022 79 R HN 0.513 nan 8.270 nan 0.000 0.461 80 V N 1.550 121.517 119.914 0.088 0.000 2.962 80 V HA 0.594 4.715 4.120 0.001 0.000 0.313 80 V C -1.141 174.970 176.094 0.029 0.000 1.099 80 V CA -0.575 61.768 62.300 0.071 0.000 0.971 80 V CB 2.054 33.942 31.823 0.108 0.000 1.028 80 V HN 0.893 nan 8.190 nan 0.000 0.430 81 E N 3.874 124.078 120.200 0.007 0.000 2.331 81 E HA 0.773 5.123 4.350 0.001 0.000 0.275 81 E C -1.439 175.138 176.600 -0.039 0.000 0.895 81 E CA -0.776 55.614 56.400 -0.017 0.000 0.753 81 E CB 2.246 31.945 29.700 -0.002 0.000 1.216 81 E HN 1.021 nan 8.360 nan 0.000 0.434 82 A N 4.244 127.023 122.820 -0.069 0.000 2.318 82 A HA 0.618 4.938 4.320 0.001 0.000 0.317 82 A C -0.805 176.743 177.584 -0.061 0.000 1.159 82 A CA -0.715 51.266 52.037 -0.094 0.000 0.799 82 A CB 0.764 19.659 19.000 -0.176 0.000 1.194 82 A HN 0.612 nan 8.150 nan 0.000 0.479 83 R N 1.864 122.345 120.500 -0.032 0.000 2.288 83 R HA 0.583 4.924 4.340 0.001 0.000 0.326 83 R C -0.350 175.963 176.300 0.022 0.000 0.959 83 R CA -0.238 55.864 56.100 0.003 0.000 0.834 83 R CB 1.942 32.252 30.300 0.018 0.000 1.157 83 R HN 0.746 nan 8.270 nan 0.000 0.470 84 A N 3.059 125.900 122.820 0.035 0.000 2.292 84 A HA 0.613 4.934 4.320 0.001 0.000 0.319 84 A C -0.051 177.628 177.584 0.158 0.000 1.206 84 A CA -0.653 51.438 52.037 0.091 0.000 0.835 84 A CB 0.901 19.927 19.000 0.043 0.000 1.164 84 A HN 0.541 nan 8.150 nan 0.000 0.505 85 V N 0.303 120.348 119.914 0.218 0.000 2.789 85 V HA 0.616 4.736 4.120 0.001 0.000 0.311 85 V C -0.355 175.885 176.094 0.243 0.000 1.073 85 V CA -0.850 61.571 62.300 0.203 0.000 0.921 85 V CB 1.576 33.466 31.823 0.113 0.000 1.009 85 V HN 0.930 nan 8.190 nan 0.000 0.426 86 E N 1.936 122.226 120.200 0.150 0.000 2.257 86 E HA 0.415 4.765 4.350 0.001 0.000 0.278 86 E C 0.056 176.555 176.600 -0.168 0.000 1.049 86 E CA -0.278 56.010 56.400 -0.188 0.000 0.876 86 E CB 1.840 31.470 29.700 -0.117 0.000 1.035 86 E HN 0.681 nan 8.360 nan 0.000 0.419 87 V N 3.861 123.630 119.914 -0.242 0.000 2.949 87 V HA 0.084 4.205 4.120 0.001 0.000 0.245 87 V C 0.292 176.305 176.094 -0.135 0.000 1.086 87 V CA 0.444 62.667 62.300 -0.128 0.000 1.097 87 V CB -0.021 31.754 31.823 -0.080 0.000 0.762 87 V HN 0.658 nan 8.190 nan 0.000 0.470 88 N N -0.285 118.293 118.700 -0.204 0.000 2.371 88 N HA 0.488 5.229 4.740 0.001 0.000 0.280 88 N C -1.839 173.567 175.510 -0.174 0.000 1.084 88 N CA -0.412 52.551 53.050 -0.145 0.000 0.892 88 N CB 2.080 40.509 38.487 -0.096 0.000 1.653 88 N HN 0.032 nan 8.380 nan 0.000 0.480 89 L N 2.771 123.926 121.223 -0.112 0.000 2.404 89 L HA 0.759 5.100 4.340 0.001 0.000 0.272 89 L C -0.838 175.996 176.870 -0.059 0.000 0.980 89 L CA -0.156 54.633 54.840 -0.085 0.000 0.836 89 L CB 1.290 43.312 42.059 -0.062 0.000 1.238 89 L HN 0.756 nan 8.230 nan 0.000 0.408 90 S N 3.405 119.070 115.700 -0.059 0.000 2.751 90 S HA 0.623 5.093 4.470 0.001 0.000 0.310 90 S C 0.926 175.484 174.600 -0.070 0.000 1.128 90 S CA -0.807 57.358 58.200 -0.059 0.000 0.931 90 S CB 1.630 64.793 63.200 -0.062 0.000 1.177 90 S HN 0.634 nan 8.310 nan 0.000 0.530 91 R N -0.275 120.181 120.500 -0.073 0.000 2.096 91 R HA 0.101 4.441 4.340 0.001 0.000 0.235 91 R C 1.777 177.993 176.300 -0.141 0.000 1.127 91 R CA 1.307 57.358 56.100 -0.083 0.000 0.968 91 R CB -0.218 30.043 30.300 -0.065 0.000 0.861 91 R HN 0.487 nan 8.270 nan 0.000 0.440 92 R N -0.539 119.841 120.500 -0.200 0.000 2.335 92 R HA 0.103 4.443 4.340 0.001 0.000 0.210 92 R C -0.276 175.742 176.300 -0.470 0.000 0.892 92 R CA 0.568 56.426 56.100 -0.404 0.000 1.048 92 R CB 1.126 31.167 30.300 -0.431 0.000 1.067 92 R HN 0.248 nan 8.270 nan 0.000 0.524 93 T N -3.638 110.779 114.554 -0.228 0.000 2.816 93 T HA 0.865 5.215 4.350 0.001 0.000 0.299 93 T C -1.130 173.547 174.700 -0.040 0.000 1.230 93 T CA -0.722 61.304 62.100 -0.123 0.000 1.007 93 T CB 2.207 71.035 68.868 -0.066 0.000 1.289 93 T HN -0.047 nan 8.240 nan 0.000 0.508 94 A N 0.678 123.521 122.820 0.040 0.000 2.566 94 A HA 0.782 5.103 4.320 0.001 0.000 0.297 94 A C -0.625 177.009 177.584 0.083 0.000 1.059 94 A CA -0.847 51.206 52.037 0.027 0.000 0.691 94 A CB 1.667 20.748 19.000 0.134 0.000 1.282 94 A HN 0.959 nan 8.150 nan 0.000 0.401 95 T N 1.505 115.979 114.554 -0.134 0.000 2.861 95 T HA 0.696 5.046 4.350 0.001 0.000 0.287 95 T C -1.496 173.031 174.700 -0.287 0.000 1.003 95 T CA -0.036 62.052 62.100 -0.021 0.000 0.977 95 T CB 0.739 69.595 68.868 -0.020 0.000 0.996 95 T HN 0.422 nan 8.240 nan 0.000 0.448 96 Y N 0.846 121.280 120.300 0.225 0.000 2.499 96 Y HA 0.645 5.195 4.550 -0.001 0.000 0.347 96 Y C 0.258 176.261 175.900 0.172 0.000 0.987 96 Y CA -1.311 56.923 58.100 0.224 0.000 1.044 96 Y CB 1.745 40.433 38.460 0.380 0.000 1.245 96 Y HN 0.469 nan 8.280 nan 0.000 0.461 97 R N 1.523 122.181 120.500 0.262 0.000 2.393 97 R HA 0.829 5.170 4.340 0.001 0.000 0.310 97 R C -2.148 174.279 176.300 0.211 0.000 0.968 97 R CA -0.591 55.625 56.100 0.194 0.000 0.867 97 R CB 1.113 31.479 30.300 0.109 0.000 1.124 97 R HN 0.573 nan 8.270 nan 0.000 0.450 98 V N 4.157 124.195 119.914 0.206 0.000 2.443 98 V HA 0.270 4.391 4.120 0.001 0.000 0.293 98 V C -0.643 175.484 176.094 0.055 0.000 1.021 98 V CA -0.796 61.550 62.300 0.077 0.000 0.848 98 V CB 1.609 33.348 31.823 -0.140 0.000 0.998 98 V HN 0.849 nan 8.190 nan 0.000 0.424 99 E N 3.121 123.345 120.200 0.040 0.000 2.200 99 E HA 0.496 4.846 4.350 0.001 0.000 0.283 99 E C -0.991 175.616 176.600 0.011 0.000 1.015 99 E CA -0.498 55.931 56.400 0.049 0.000 0.819 99 E CB 2.266 32.003 29.700 0.062 0.000 1.081 99 E HN 0.462 nan 8.360 nan 0.000 0.397 100 V N 4.501 124.423 119.914 0.014 0.000 2.350 100 V HA 0.261 4.382 4.120 0.001 0.000 0.276 100 V C -0.109 176.011 176.094 0.044 0.000 1.028 100 V CA -0.566 61.732 62.300 -0.004 0.000 0.860 100 V CB 1.212 33.019 31.823 -0.027 0.000 0.990 100 V HN 0.390 nan 8.190 nan 0.000 0.453 101 V N 3.526 123.462 119.914 0.037 0.000 2.914 101 V HA 0.724 4.845 4.120 0.001 0.000 0.314 101 V C -0.194 175.931 176.094 0.052 0.000 1.084 101 V CA -0.467 61.865 62.300 0.053 0.000 0.963 101 V CB 2.309 34.157 31.823 0.042 0.000 1.025 101 V HN 0.799 nan 8.190 nan 0.000 0.432 102 S N 2.013 117.749 115.700 0.060 0.000 2.736 102 S HA 0.475 4.945 4.470 0.001 0.000 0.285 102 S C -0.504 174.126 174.600 0.050 0.000 1.163 102 S CA -0.438 57.797 58.200 0.058 0.000 1.025 102 S CB 0.799 64.044 63.200 0.074 0.000 1.030 102 S HN 0.817 nan 8.310 nan 0.000 0.486 103 E N 2.657 122.881 120.200 0.040 0.000 2.297 103 E HA -0.218 4.133 4.350 0.001 0.000 0.228 103 E C 0.903 177.521 176.600 0.030 0.000 1.213 103 E CA 1.395 57.814 56.400 0.032 0.000 0.712 103 E CB -1.938 27.782 29.700 0.033 0.000 1.202 103 E HN 1.638 nan 8.360 nan 0.000 0.376 104 G N -0.981 107.836 108.800 0.028 0.000 2.184 104 G HA2 -0.349 3.612 3.960 0.001 0.000 0.264 104 G HA3 -0.349 3.612 3.960 0.001 0.000 0.264 104 G C 0.181 175.100 174.900 0.031 0.000 0.975 104 G CA 0.862 45.977 45.100 0.025 0.000 0.642 104 G HN 0.207 nan 8.290 nan 0.000 0.536 105 K N -0.289 120.137 120.400 0.044 0.000 2.207 105 K HA 0.583 4.903 4.320 0.001 0.000 0.255 105 K C -0.368 176.280 176.600 0.081 0.000 0.941 105 K CA -1.174 55.146 56.287 0.055 0.000 0.825 105 K CB 2.218 34.755 32.500 0.061 0.000 1.119 105 K HN 0.175 nan 8.250 nan 0.000 0.430 106 L N 4.106 125.387 121.223 0.097 0.000 2.342 106 L HA 0.059 4.400 4.340 0.001 0.000 0.285 106 L C 0.747 177.777 176.870 0.266 0.000 1.095 106 L CA 0.381 55.319 54.840 0.163 0.000 0.843 106 L CB 0.568 42.719 42.059 0.154 0.000 1.201 106 L HN 0.475 nan 8.230 nan 0.000 0.445 107 V N 4.757 124.796 119.914 0.208 0.000 2.535 107 V HA 0.338 4.458 4.120 0.001 0.000 0.246 107 V C 0.933 177.106 176.094 0.133 0.000 1.045 107 V CA 1.133 63.548 62.300 0.192 0.000 1.058 107 V CB -0.535 31.367 31.823 0.132 0.000 0.689 107 V HN 0.906 nan 8.190 nan 0.000 0.461 108 A N -0.592 122.249 122.820 0.034 0.000 2.608 108 A HA 0.728 5.049 4.320 0.001 0.000 0.292 108 A C -2.051 175.429 177.584 -0.173 0.000 1.066 108 A CA -0.410 51.428 52.037 -0.332 0.000 0.676 108 A CB 1.690 20.502 19.000 -0.313 0.000 1.277 108 A HN 0.108 nan 8.150 nan 0.000 0.413 109 L N 0.964 121.995 121.223 -0.320 0.000 2.356 109 L HA 0.865 5.205 4.340 0.001 0.000 0.277 109 L C -1.463 175.371 176.870 -0.061 0.000 0.996 109 L CA -0.504 54.320 54.840 -0.026 0.000 0.822 109 L CB 1.309 43.474 42.059 0.176 0.000 1.256 109 L HN 0.752 nan 8.230 nan 0.000 0.413 110 F N 3.617 123.467 119.950 -0.167 0.000 2.495 110 F HA 0.803 5.330 4.527 -0.001 0.000 0.327 110 F C -0.677 175.026 175.800 -0.163 0.000 1.103 110 F CA -0.155 57.720 58.000 -0.208 0.000 0.949 110 F CB 2.065 40.900 39.000 -0.275 0.000 1.142 110 F HN 0.515 nan 8.300 nan 0.000 0.457 111 T N 4.231 118.468 114.554 -0.528 0.000 2.881 111 T HA 0.704 5.055 4.350 0.001 0.000 0.291 111 T C -0.430 173.836 174.700 -0.724 0.000 0.990 111 T CA -0.742 61.148 62.100 -0.350 0.000 0.976 111 T CB 1.253 69.999 68.868 -0.203 0.000 0.970 111 T HN 0.955 nan 8.240 nan 0.000 0.438 112 G N 1.385 109.906 108.800 -0.464 0.000 2.620 112 G HA2 0.650 4.611 3.960 0.001 0.000 0.301 112 G HA3 0.650 4.611 3.960 0.001 0.000 0.301 112 G C -1.062 173.876 174.900 0.063 0.000 1.347 112 G CA -0.583 44.163 45.100 -0.590 0.000 0.971 112 G HN 0.597 nan 8.290 nan 0.000 0.488 113 T N 0.452 115.113 114.554 0.180 0.000 2.841 113 T HA 0.664 5.014 4.350 0.001 0.000 0.283 113 T C 0.141 175.100 174.700 0.432 0.000 1.000 113 T CA -0.442 61.847 62.100 0.316 0.000 0.977 113 T CB 1.610 70.566 68.868 0.146 0.000 0.979 113 T HN 1.072 nan 8.240 nan 0.000 0.446 114 V N 0.537 120.686 119.914 0.392 0.000 3.019 114 V HA 0.851 4.972 4.120 0.001 0.000 0.317 114 V C -1.070 175.164 176.094 0.233 0.000 1.094 114 V CA -1.260 61.220 62.300 0.300 0.000 1.000 114 V CB 1.778 33.704 31.823 0.172 0.000 1.060 114 V HN 0.742 nan 8.190 nan 0.000 0.443 115 F N 2.253 122.256 119.950 0.089 0.000 2.427 115 F HA 0.678 5.207 4.527 0.002 0.000 0.346 115 F C 0.512 176.337 175.800 0.042 0.000 1.120 115 F CA -0.794 57.242 58.000 0.060 0.000 1.033 115 F CB 1.319 40.348 39.000 0.048 0.000 1.126 115 F HN 0.554 nan 8.300 nan 0.000 0.462 116 R N 7.138 127.493 120.500 -0.242 0.000 2.234 116 R HA 0.441 4.782 4.340 0.001 0.000 0.324 116 R C -0.518 175.788 176.300 0.010 0.000 1.054 116 R CA -0.542 55.509 56.100 -0.082 0.000 0.912 116 R CB 0.847 31.070 30.300 -0.128 0.000 1.030 116 R HN 0.674 nan 8.270 nan 0.000 0.455 117 L N 0.000 121.310 121.223 0.146 0.000 2.949 117 L HA 0.000 4.340 4.340 0.001 0.000 0.249 117 L CA 0.000 54.948 54.840 0.180 0.000 0.813 117 L CB 0.000 42.145 42.059 0.143 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502