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 3o6u_1_D DATA FIRST_RESID 29 DATA SEQUENCE LKDGDYTVET AKADDHGYKA KLSIKVSDGK ITEAKYNEFN GETNAXKRED DATA SEQUENCE KDYNEKXTGV SGIGPAEYEP QLEKALIEKQ SSDIDVITGA TSSSNQFKKL DATA SEQUENCE AEKVLKNAEE GKTEATLVDL 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.874 176.870 0.007 0.000 1.165 29 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 29 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 30 K N 1.395 121.808 120.400 0.022 0.000 2.218 30 K HA 0.412 4.732 4.320 -0.000 0.000 0.276 30 K C -0.593 176.123 176.600 0.194 0.000 1.022 30 K CA -0.786 55.558 56.287 0.095 0.000 0.946 30 K CB 0.936 33.506 32.500 0.116 0.000 1.000 30 K HN 0.412 nan 8.250 nan 0.000 0.468 31 D N 0.408 120.894 120.400 0.143 0.000 2.400 31 D HA 0.442 5.082 4.640 -0.000 0.000 0.238 31 D C 0.905 177.276 176.300 0.119 0.000 1.157 31 D CA 0.908 54.989 54.000 0.135 0.000 0.889 31 D CB 0.657 41.496 40.800 0.065 0.000 1.199 31 D HN 0.687 nan 8.370 nan 0.000 0.436 32 G N 0.591 109.413 108.800 0.036 0.000 2.346 32 G HA2 0.103 4.062 3.960 -0.000 0.000 0.294 32 G HA3 0.103 4.062 3.960 -0.000 0.000 0.294 32 G C -1.788 172.909 174.900 -0.337 0.000 1.294 32 G CA -0.883 44.102 45.100 -0.192 0.000 0.962 32 G HN 0.394 nan 8.290 nan 0.000 0.508 33 D N 0.264 120.350 120.400 -0.525 0.000 2.308 33 D HA 0.649 5.289 4.640 -0.000 0.000 0.242 33 D C -0.942 174.982 176.300 -0.627 0.000 1.059 33 D CA 0.229 53.997 54.000 -0.387 0.000 0.830 33 D CB 1.214 41.898 40.800 -0.192 0.000 1.161 33 D HN 0.325 nan 8.370 nan 0.000 0.494 34 Y N 0.179 120.482 120.300 0.006 0.000 2.485 34 Y HA 0.533 5.083 4.550 -0.000 0.000 0.345 34 Y C 0.459 176.364 175.900 0.008 0.000 0.998 34 Y CA -0.721 57.382 58.100 0.004 0.000 1.059 34 Y CB 2.327 40.785 38.460 -0.002 0.000 1.234 34 Y HN 0.022 nan 8.280 nan 0.000 0.461 35 T N 2.912 117.558 114.554 0.153 0.000 2.921 35 T HA 0.607 4.957 4.350 -0.000 0.000 0.297 35 T C -0.999 173.756 174.700 0.091 0.000 1.013 35 T CA -0.778 61.383 62.100 0.102 0.000 0.990 35 T CB 1.140 70.047 68.868 0.064 0.000 1.023 35 T HN 0.536 nan 8.240 nan 0.000 0.447 36 V N 0.544 120.507 119.914 0.081 0.000 2.960 36 V HA 0.953 5.073 4.120 -0.000 0.000 0.315 36 V C -0.675 175.477 176.094 0.098 0.000 1.087 36 V CA -0.960 61.381 62.300 0.068 0.000 0.982 36 V CB 2.066 33.907 31.823 0.031 0.000 1.039 36 V HN 0.987 nan 8.190 nan 0.000 0.437 37 E N 1.134 121.392 120.200 0.097 0.000 2.363 37 E HA 0.469 4.819 4.350 -0.000 0.000 0.281 37 E C -0.705 175.953 176.600 0.096 0.000 0.953 37 E CA -0.541 55.940 56.400 0.135 0.000 0.778 37 E CB 2.308 32.108 29.700 0.166 0.000 1.220 37 E HN 1.106 nan 8.360 nan 0.000 0.431 38 T N 1.094 115.701 114.554 0.087 0.000 2.916 38 T HA 0.315 4.664 4.350 -0.000 0.000 0.303 38 T C 1.202 175.922 174.700 0.034 0.000 1.025 38 T CA 0.123 62.250 62.100 0.045 0.000 1.142 38 T CB 1.444 70.324 68.868 0.020 0.000 0.947 38 T HN 0.562 nan 8.240 nan 0.000 0.544 39 A N 3.410 126.245 122.820 0.025 0.000 1.902 39 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 39 A C 1.036 178.626 177.584 0.009 0.000 1.181 39 A CA 1.084 53.134 52.037 0.022 0.000 0.623 39 A CB -0.422 18.588 19.000 0.016 0.000 0.818 39 A HN 0.993 nan 8.150 nan 0.000 0.443 40 K N -2.085 118.312 120.400 -0.004 0.000 2.477 40 K HA 0.734 5.054 4.320 -0.000 0.000 0.255 40 K C -0.478 176.098 176.600 -0.040 0.000 0.952 40 K CA -0.423 55.852 56.287 -0.019 0.000 0.826 40 K CB 1.792 34.283 32.500 -0.015 0.000 1.331 40 K HN 0.183 nan 8.250 nan 0.000 0.437 41 A N 2.275 125.058 122.820 -0.061 0.000 2.561 41 A HA 0.041 4.361 4.320 -0.000 0.000 0.234 41 A C 0.108 177.661 177.584 -0.051 0.000 1.055 41 A CA 0.323 52.311 52.037 -0.083 0.000 0.756 41 A CB -0.368 18.571 19.000 -0.103 0.000 0.986 41 A HN 0.924 nan 8.150 nan 0.000 0.505 42 D N 1.214 121.598 120.400 -0.025 0.000 2.398 42 D HA 0.013 4.653 4.640 -0.000 0.000 0.264 42 D C 0.460 176.728 176.300 -0.053 0.000 1.263 42 D CA -0.110 53.886 54.000 -0.006 0.000 1.037 42 D CB 0.034 40.872 40.800 0.063 0.000 1.101 42 D HN 0.404 nan 8.370 nan 0.000 0.551 43 D N -1.633 118.696 120.400 -0.118 0.000 2.158 43 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 43 D C 1.520 177.621 176.300 -0.332 0.000 0.995 43 D CA 1.172 55.008 54.000 -0.273 0.000 0.846 43 D CB -0.120 40.420 40.800 -0.433 0.000 0.941 43 D HN 0.430 nan 8.370 nan 0.000 0.456 44 H N -1.806 117.307 119.070 0.072 0.000 2.539 44 H HA 0.326 4.882 4.556 -0.000 0.000 0.269 44 H C 1.422 176.664 175.328 -0.142 0.000 0.980 44 H CA 0.906 56.998 56.048 0.072 0.000 1.152 44 H CB 0.987 30.912 29.762 0.272 0.000 1.407 44 H HN 0.205 nan 8.280 nan 0.000 0.564 45 G N 0.434 109.170 108.800 -0.106 0.000 2.138 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.193 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.193 45 G C -0.699 173.938 174.900 -0.439 0.000 0.998 45 G CA -0.507 44.424 45.100 -0.282 0.000 0.668 45 G HN 0.282 nan 8.290 nan 0.000 0.516 46 Y N 0.717 120.978 120.300 -0.066 0.000 2.360 46 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 46 Y C 0.875 176.612 175.900 -0.272 0.000 1.039 46 Y CA -0.680 57.312 58.100 -0.181 0.000 1.109 46 Y CB 1.395 39.773 38.460 -0.137 0.000 1.201 46 Y HN 0.059 nan 8.280 nan 0.000 0.458 47 K N 1.468 121.612 120.400 -0.426 0.000 2.416 47 K HA 0.928 5.248 4.320 -0.000 0.000 0.244 47 K C -1.061 175.241 176.600 -0.496 0.000 1.044 47 K CA -1.165 54.802 56.287 -0.534 0.000 0.972 47 K CB 1.305 33.324 32.500 -0.802 0.000 1.286 47 K HN 0.684 nan 8.250 nan 0.000 0.500 48 A N 1.229 123.919 122.820 -0.218 0.000 2.488 48 A HA 0.428 4.748 4.320 -0.000 0.000 0.295 48 A C -1.605 176.134 177.584 0.257 0.000 1.045 48 A CA -0.655 51.418 52.037 0.059 0.000 0.703 48 A CB 1.293 20.407 19.000 0.190 0.000 1.271 48 A HN 0.621 nan 8.150 nan 0.000 0.400 49 K N 1.613 122.229 120.400 0.360 0.000 2.316 49 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 49 K C -1.807 174.990 176.600 0.327 0.000 0.934 49 K CA -0.697 55.788 56.287 0.330 0.000 0.802 49 K CB 1.769 34.455 32.500 0.311 0.000 1.171 49 K HN 0.797 nan 8.250 nan 0.000 0.426 50 L N 1.762 123.129 121.223 0.241 0.000 2.436 50 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 50 L C -1.750 175.197 176.870 0.129 0.000 0.974 50 L CA 0.093 55.064 54.840 0.218 0.000 0.826 50 L CB 2.339 44.461 42.059 0.105 0.000 1.291 50 L HN 0.648 nan 8.230 nan 0.000 0.406 51 S N 5.472 121.250 115.700 0.129 0.000 2.526 51 S HA 0.863 5.333 4.470 -0.000 0.000 0.293 51 S C -0.651 174.013 174.600 0.106 0.000 1.092 51 S CA -0.542 57.719 58.200 0.103 0.000 0.980 51 S CB 1.536 64.783 63.200 0.078 0.000 1.048 51 S HN 0.749 nan 8.310 nan 0.000 0.483 52 I N -0.701 119.940 120.570 0.118 0.000 3.042 52 I HA 0.744 4.914 4.170 -0.000 0.000 0.310 52 I C -1.126 175.069 176.117 0.131 0.000 1.117 52 I CA -1.033 60.339 61.300 0.120 0.000 1.003 52 I CB 2.170 40.238 38.000 0.114 0.000 1.228 52 I HN 0.484 nan 8.210 nan 0.000 0.443 53 K N 2.690 123.155 120.400 0.109 0.000 2.378 53 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 53 K C -2.017 174.652 176.600 0.114 0.000 0.931 53 K CA -0.641 55.700 56.287 0.090 0.000 0.794 53 K CB 2.555 35.083 32.500 0.047 0.000 1.181 53 K HN 0.630 nan 8.250 nan 0.000 0.425 54 V N 2.408 122.406 119.914 0.140 0.000 2.444 54 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 54 V C -0.735 175.411 176.094 0.087 0.000 1.022 54 V CA -0.624 61.754 62.300 0.131 0.000 0.850 54 V CB 1.611 33.555 31.823 0.202 0.000 0.992 54 V HN 0.774 nan 8.190 nan 0.000 0.426 55 S N 2.453 118.189 115.700 0.060 0.000 2.557 55 S HA 0.488 4.958 4.470 -0.000 0.000 0.291 55 S C -0.070 174.551 174.600 0.036 0.000 1.116 55 S CA -0.413 57.812 58.200 0.042 0.000 0.992 55 S CB 1.154 64.373 63.200 0.031 0.000 1.028 55 S HN 0.980 nan 8.310 nan 0.000 0.484 56 D N 2.043 122.461 120.400 0.031 0.000 2.837 56 D HA -0.160 4.479 4.640 -0.000 0.000 0.230 56 D C 0.871 177.187 176.300 0.026 0.000 1.152 56 D CA 1.837 55.852 54.000 0.025 0.000 0.736 56 D CB -0.989 39.823 40.800 0.020 0.000 1.084 56 D HN 1.151 nan 8.370 nan 0.000 0.429 57 G N -0.488 108.332 108.800 0.033 0.000 2.168 57 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 57 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 57 G C 0.161 175.075 174.900 0.024 0.000 0.997 57 G CA 0.847 45.964 45.100 0.028 0.000 0.708 57 G HN 0.529 nan 8.290 nan 0.000 0.520 58 K N -0.440 119.978 120.400 0.031 0.000 2.324 58 K HA 0.634 4.954 4.320 -0.000 0.000 0.253 58 K C 0.319 176.943 176.600 0.040 0.000 0.932 58 K CA -1.121 55.184 56.287 0.029 0.000 0.799 58 K CB 1.980 34.495 32.500 0.025 0.000 1.154 58 K HN 0.165 nan 8.250 nan 0.000 0.425 59 I N 1.716 122.309 120.570 0.038 0.000 2.517 59 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 59 I C 1.131 177.278 176.117 0.050 0.000 1.106 59 I CA 0.461 61.792 61.300 0.052 0.000 1.402 59 I CB 0.778 38.808 38.000 0.049 0.000 1.399 59 I HN 0.762 nan 8.210 nan 0.000 0.535 60 T N 4.638 119.225 114.554 0.054 0.000 2.958 60 T HA 0.231 4.581 4.350 -0.000 0.000 0.256 60 T C 0.349 175.077 174.700 0.047 0.000 0.983 60 T CA 0.350 62.477 62.100 0.045 0.000 0.924 60 T CB 0.215 69.107 68.868 0.039 0.000 1.136 60 T HN 0.655 nan 8.240 nan 0.000 0.506 61 E N -0.022 120.212 120.200 0.057 0.000 2.429 61 E HA 0.742 5.092 4.350 -0.000 0.000 0.276 61 E C -1.586 175.062 176.600 0.080 0.000 0.953 61 E CA -1.170 55.266 56.400 0.060 0.000 0.787 61 E CB 2.465 32.194 29.700 0.049 0.000 1.307 61 E HN 0.140 nan 8.360 nan 0.000 0.458 62 A N 1.871 124.746 122.820 0.093 0.000 2.518 62 A HA 0.442 4.762 4.320 -0.000 0.000 0.295 62 A C -1.543 176.130 177.584 0.148 0.000 1.052 62 A CA -0.642 51.472 52.037 0.128 0.000 0.824 62 A CB 1.210 20.304 19.000 0.157 0.000 1.325 62 A HN 0.407 nan 8.150 nan 0.000 0.394 63 K N 2.146 122.640 120.400 0.157 0.000 2.450 63 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 63 K C -1.925 174.829 176.600 0.257 0.000 0.953 63 K CA -0.514 55.873 56.287 0.165 0.000 0.844 63 K CB 1.078 33.635 32.500 0.095 0.000 1.103 63 K HN 0.717 nan 8.250 nan 0.000 0.429 64 Y N 4.939 125.333 120.300 0.158 0.000 2.388 64 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 64 Y C -1.341 174.655 175.900 0.160 0.000 0.963 64 Y CA -1.070 57.154 58.100 0.207 0.000 1.240 64 Y CB 0.877 39.562 38.460 0.375 0.000 1.118 64 Y HN 0.521 nan 8.280 nan 0.000 0.484 65 N N 6.220 124.837 118.700 -0.137 0.000 2.443 65 N HA 0.187 4.927 4.740 -0.000 0.000 0.269 65 N C -1.077 174.327 175.510 -0.176 0.000 0.985 65 N CA -0.590 52.341 53.050 -0.198 0.000 0.921 65 N CB 1.729 40.202 38.487 -0.023 0.000 1.195 65 N HN 0.735 nan 8.380 nan 0.000 0.492 66 E N 1.469 121.457 120.200 -0.353 0.000 2.366 66 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 66 E C -0.559 176.051 176.600 0.017 0.000 1.051 66 E CA -0.176 56.109 56.400 -0.192 0.000 0.884 66 E CB 0.843 30.396 29.700 -0.245 0.000 1.006 66 E HN 0.497 nan 8.360 nan 0.000 0.417 67 F N -0.843 119.103 119.950 -0.006 0.000 2.713 67 F HA 0.337 4.864 4.527 -0.000 0.000 0.311 67 F C -1.080 174.846 175.800 0.209 0.000 1.141 67 F CA -1.374 56.666 58.000 0.066 0.000 0.939 67 F CB 1.007 40.007 39.000 0.001 0.000 1.325 67 F HN 0.204 nan 8.300 nan 0.000 0.453 68 N N 0.926 119.839 118.700 0.356 0.000 2.430 68 N HA 0.193 4.933 4.740 -0.000 0.000 0.265 68 N C 0.987 176.559 175.510 0.102 0.000 1.100 68 N CA 0.699 53.794 53.050 0.075 0.000 0.961 68 N CB 1.844 40.359 38.487 0.047 0.000 1.075 68 N HN 1.047 nan 8.380 nan 0.000 0.478 69 G N 3.269 112.012 108.800 -0.096 0.000 2.442 69 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 69 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 69 G C 1.197 176.131 174.900 0.057 0.000 1.141 69 G CA 0.612 45.703 45.100 -0.015 0.000 0.763 69 G HN 0.599 nan 8.290 nan 0.000 0.554 70 E N -0.067 120.136 120.200 0.005 0.000 2.086 70 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 70 E C 2.951 179.574 176.600 0.038 0.000 0.975 70 E CA 1.590 57.999 56.400 0.015 0.000 0.813 70 E CB -0.373 29.317 29.700 -0.016 0.000 0.768 70 E HN 0.585 nan 8.360 nan 0.000 0.457 71 T N -2.561 112.021 114.554 0.046 0.000 3.040 71 T HA 0.079 4.429 4.350 -0.000 0.000 0.252 71 T C 0.959 175.700 174.700 0.068 0.000 1.064 71 T CA 0.758 62.887 62.100 0.048 0.000 1.110 71 T CB 0.181 69.071 68.868 0.038 0.000 0.921 71 T HN 0.033 nan 8.240 nan 0.000 0.480 72 N N 0.303 119.086 118.700 0.139 0.000 2.984 72 N HA -0.136 4.604 4.740 -0.000 0.000 0.227 72 N C 0.335 175.904 175.510 0.099 0.000 0.903 72 N CA 0.801 53.934 53.050 0.139 0.000 0.995 72 N CB -1.700 36.785 38.487 -0.004 0.000 1.065 72 N HN 0.922 nan 8.380 nan 0.000 0.585 76 R N 1.098 121.488 120.500 -0.183 0.000 2.316 76 R HA 0.046 4.386 4.340 -0.000 0.000 0.202 76 R C 0.558 176.806 176.300 -0.086 0.000 1.029 76 R CA 1.502 57.508 56.100 -0.156 0.000 1.018 76 R CB -0.018 30.183 30.300 -0.165 0.000 0.888 76 R HN 0.175 nan 8.270 nan 0.000 0.471 77 E N 0.375 120.538 120.200 -0.061 0.000 2.526 77 E HA 0.039 4.389 4.350 -0.000 0.000 0.208 77 E C -0.602 175.996 176.600 -0.004 0.000 0.997 77 E CA -0.260 56.123 56.400 -0.029 0.000 0.961 77 E CB 0.473 30.159 29.700 -0.023 0.000 1.030 77 E HN 0.219 nan 8.360 nan 0.000 0.483 78 D N 1.961 122.364 120.400 0.004 0.000 2.339 78 D HA 0.020 4.660 4.640 -0.000 0.000 0.241 78 D C 0.767 177.110 176.300 0.072 0.000 1.183 78 D CA 0.114 54.145 54.000 0.051 0.000 0.859 78 D CB 1.093 41.942 40.800 0.081 0.000 1.067 78 D HN -0.066 nan 8.370 nan 0.000 0.484 79 K N 3.258 123.689 120.400 0.051 0.000 2.026 79 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 79 K C 0.926 177.555 176.600 0.048 0.000 1.048 79 K CA 1.218 57.528 56.287 0.038 0.000 0.929 79 K CB 0.162 32.676 32.500 0.023 0.000 0.713 79 K HN 0.292 nan 8.250 nan 0.000 0.439 80 D N -0.333 120.103 120.400 0.059 0.000 2.127 80 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 80 D C 1.722 178.053 176.300 0.052 0.000 1.000 80 D CA 1.538 55.569 54.000 0.052 0.000 0.839 80 D CB -0.289 40.556 40.800 0.076 0.000 0.955 80 D HN 0.277 nan 8.370 nan 0.000 0.446 81 Y N 0.890 121.186 120.300 -0.007 0.000 2.165 81 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 81 Y C 1.855 177.730 175.900 -0.041 0.000 1.155 81 Y CA 1.774 59.857 58.100 -0.027 0.000 1.164 81 Y CB -0.296 38.136 38.460 -0.048 0.000 0.978 81 Y HN -0.007 nan 8.280 nan 0.000 0.513 82 N N -0.290 118.482 118.700 0.120 0.000 2.270 82 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 82 N C 1.589 177.084 175.510 -0.026 0.000 1.016 82 N CA 1.282 54.359 53.050 0.046 0.000 0.870 82 N CB -0.066 38.443 38.487 0.036 0.000 0.979 82 N HN 0.476 nan 8.380 nan 0.000 0.431 83 E N 0.604 120.786 120.200 -0.030 0.000 2.001 83 E HA -0.056 4.293 4.350 -0.000 0.000 0.193 83 E C 0.484 177.037 176.600 -0.078 0.000 0.994 83 E CA 0.720 57.096 56.400 -0.040 0.000 0.815 83 E CB 0.104 29.789 29.700 -0.026 0.000 0.770 83 E HN 0.158 nan 8.360 nan 0.000 0.453 87 G N 1.726 110.500 108.800 -0.043 0.000 2.484 87 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 87 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 87 G C 1.546 176.423 174.900 -0.038 0.000 1.219 87 G CA 1.470 46.547 45.100 -0.039 0.000 0.791 87 G HN 0.393 nan 8.290 nan 0.000 0.550 88 V N 1.633 121.516 119.914 -0.053 0.000 2.233 88 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 88 V C 3.072 179.146 176.094 -0.033 0.000 1.050 88 V CA 2.686 64.958 62.300 -0.047 0.000 1.010 88 V CB -0.572 31.212 31.823 -0.065 0.000 0.637 88 V HN 0.596 nan 8.190 nan 0.000 0.444 89 S N -1.312 114.369 115.700 -0.032 0.000 2.511 89 S HA 0.386 4.856 4.470 -0.000 0.000 0.214 89 S C 1.493 176.089 174.600 -0.006 0.000 0.997 89 S CA 0.622 58.811 58.200 -0.018 0.000 0.908 89 S CB 1.036 64.225 63.200 -0.017 0.000 0.803 89 S HN 1.245 nan 8.310 nan 0.000 0.504 90 G N 1.157 109.956 108.800 -0.003 0.000 2.132 90 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.234 90 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.234 90 G C -0.225 174.690 174.900 0.025 0.000 0.989 90 G CA 0.211 45.315 45.100 0.006 0.000 0.676 90 G HN 0.751 nan 8.290 nan 0.000 0.522 91 I N -0.782 119.816 120.570 0.046 0.000 2.771 91 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 91 I C 0.077 176.289 176.117 0.159 0.000 1.527 91 I CA -0.285 61.073 61.300 0.096 0.000 1.024 91 I CB 1.516 39.591 38.000 0.124 0.000 1.388 91 I HN 0.326 nan 8.210 nan 0.000 0.447 92 G N 5.211 114.087 108.800 0.127 0.000 2.597 92 G HA2 0.587 4.547 3.960 -0.000 0.000 0.317 92 G HA3 0.587 4.547 3.960 -0.000 0.000 0.317 92 G C -2.602 172.188 174.900 -0.183 0.000 1.230 92 G CA -1.303 43.853 45.100 0.094 0.000 0.996 92 G HN 0.384 nan 8.290 nan 0.000 0.490 93 P HA -0.080 nan 4.420 nan 0.000 0.218 93 P C 1.972 178.874 177.300 -0.663 0.000 1.148 93 P CA 1.841 64.272 63.100 -1.115 0.000 0.822 93 P CB 0.210 31.608 31.700 -0.502 0.000 0.784 94 A N -0.090 122.541 122.820 -0.315 0.000 2.070 94 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 94 A C 2.018 179.510 177.584 -0.154 0.000 1.159 94 A CA 1.423 53.349 52.037 -0.184 0.000 0.656 94 A CB -0.667 18.275 19.000 -0.098 0.000 0.800 94 A HN 0.175 nan 8.150 nan 0.000 0.453 95 E N -1.081 119.022 120.200 -0.163 0.000 2.132 95 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 95 E C 1.916 178.499 176.600 -0.028 0.000 0.951 95 E CA 1.262 57.623 56.400 -0.063 0.000 0.843 95 E CB -0.569 29.134 29.700 0.004 0.000 0.807 95 E HN 0.904 nan 8.360 nan 0.000 0.467 96 Y N 1.527 121.831 120.300 0.007 0.000 2.420 96 Y HA 0.227 4.776 4.550 -0.000 0.000 0.292 96 Y C 1.826 177.734 175.900 0.014 0.000 1.119 96 Y CA 0.440 58.540 58.100 -0.000 0.000 1.229 96 Y CB -0.561 37.903 38.460 0.006 0.000 1.026 96 Y HN -0.115 nan 8.280 nan 0.000 0.554 97 E N 1.401 121.571 120.200 -0.050 0.000 2.038 97 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 97 E C -0.447 176.224 176.600 0.118 0.000 1.000 97 E CA 1.763 58.247 56.400 0.140 0.000 0.803 97 E CB -1.222 28.434 29.700 -0.073 0.000 0.750 97 E HN 0.442 nan 8.360 nan 0.000 0.448 98 P HA -0.130 nan 4.420 nan 0.000 0.218 98 P C 1.062 178.374 177.300 0.020 0.000 1.149 98 P CA 1.232 64.351 63.100 0.031 0.000 0.817 98 P CB 0.040 31.742 31.700 0.004 0.000 0.785 99 Q N -0.715 119.094 119.800 0.016 0.000 2.084 99 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 99 Q C 2.122 178.074 176.000 -0.079 0.000 0.978 99 Q CA 1.163 56.960 55.803 -0.010 0.000 0.844 99 Q CB -0.652 28.093 28.738 0.012 0.000 0.898 99 Q HN 0.291 nan 8.270 nan 0.000 0.426 100 L N 0.523 121.650 121.223 -0.159 0.000 2.017 100 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 100 L C 2.142 178.819 176.870 -0.323 0.000 1.073 100 L CA 1.274 55.809 54.840 -0.508 0.000 0.745 100 L CB -0.430 41.014 42.059 -1.025 0.000 0.894 100 L HN 0.219 nan 8.230 nan 0.000 0.432 101 E N 0.280 120.448 120.200 -0.054 0.000 2.160 101 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 101 E C 2.130 178.777 176.600 0.080 0.000 0.991 101 E CA 1.233 57.706 56.400 0.122 0.000 0.810 101 E CB -0.027 29.760 29.700 0.144 0.000 0.742 101 E HN 0.449 nan 8.360 nan 0.000 0.466 102 K N 0.143 120.557 120.400 0.025 0.000 2.167 102 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 102 K C 2.150 178.760 176.600 0.017 0.000 1.052 102 K CA 0.728 57.029 56.287 0.024 0.000 0.956 102 K CB 0.072 32.579 32.500 0.012 0.000 0.735 102 K HN 0.034 nan 8.250 nan 0.000 0.451 103 A N 1.525 124.336 122.820 -0.015 0.000 1.898 103 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 103 A C 2.091 179.704 177.584 0.048 0.000 1.181 103 A CA 1.072 53.103 52.037 -0.011 0.000 0.620 103 A CB -0.457 18.498 19.000 -0.074 0.000 0.819 103 A HN 0.217 nan 8.150 nan 0.000 0.442 104 L N 0.068 121.358 121.223 0.113 0.000 2.017 104 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 104 L C 2.019 178.951 176.870 0.104 0.000 1.073 104 L CA 1.777 56.726 54.840 0.181 0.000 0.745 104 L CB -0.394 41.869 42.059 0.341 0.000 0.894 104 L HN 0.414 nan 8.230 nan 0.000 0.432 105 I N -0.545 120.078 120.570 0.090 0.000 3.334 105 I HA -0.128 4.042 4.170 -0.000 0.000 0.282 105 I C 2.037 178.181 176.117 0.045 0.000 1.313 105 I CA 0.697 62.036 61.300 0.064 0.000 1.396 105 I CB -0.182 37.854 38.000 0.060 0.000 1.054 105 I HN 0.402 nan 8.210 nan 0.000 0.495 106 E N 1.100 121.326 120.200 0.042 0.000 2.206 106 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 106 E C 1.911 178.527 176.600 0.027 0.000 0.935 106 E CA 0.783 57.200 56.400 0.029 0.000 0.875 106 E CB 0.266 29.979 29.700 0.022 0.000 0.841 106 E HN -0.024 nan 8.360 nan 0.000 0.477 107 K N 0.371 120.790 120.400 0.033 0.000 2.400 107 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 107 K C 0.165 176.780 176.600 0.026 0.000 1.033 107 K CA 0.280 56.584 56.287 0.028 0.000 1.021 107 K CB 0.447 32.967 32.500 0.034 0.000 0.808 107 K HN 0.125 nan 8.250 nan 0.000 0.505 108 Q N 0.248 120.067 119.800 0.031 0.000 2.426 108 Q HA -0.190 4.150 4.340 -0.000 0.000 0.254 108 Q C 0.072 176.080 176.000 0.013 0.000 1.017 108 Q CA 1.330 57.146 55.803 0.022 0.000 1.083 108 Q CB -2.138 26.609 28.738 0.015 0.000 1.552 108 Q HN 0.463 nan 8.270 nan 0.000 0.532 109 S N -2.554 113.158 115.700 0.020 0.000 2.685 109 S HA 0.582 5.052 4.470 -0.000 0.000 0.282 109 S C 0.664 175.275 174.600 0.018 0.000 1.159 109 S CA 0.006 58.210 58.200 0.006 0.000 0.833 109 S CB 1.795 64.997 63.200 0.003 0.000 1.151 109 S HN 0.226 nan 8.310 nan 0.000 0.485 110 S N -0.797 114.901 115.700 -0.003 0.000 2.631 110 S HA 0.169 4.639 4.470 -0.000 0.000 0.217 110 S C 0.013 174.634 174.600 0.035 0.000 0.958 110 S CA 0.307 58.507 58.200 0.000 0.000 0.920 110 S CB -0.751 62.418 63.200 -0.051 0.000 0.776 110 S HN 0.707 nan 8.310 nan 0.000 0.517 111 D N 2.303 122.721 120.400 0.030 0.000 2.631 111 D HA 0.336 4.976 4.640 -0.000 0.000 0.227 111 D C 0.078 176.400 176.300 0.036 0.000 1.146 111 D CA -0.432 53.584 54.000 0.027 0.000 1.009 111 D CB -0.102 40.706 40.800 0.013 0.000 1.057 111 D HN 0.643 nan 8.370 nan 0.000 0.509 112 I N -1.982 118.622 120.570 0.056 0.000 2.707 112 I HA 0.535 4.705 4.170 -0.000 0.000 0.309 112 I C -0.416 175.709 176.117 0.012 0.000 1.001 112 I CA -1.052 60.271 61.300 0.039 0.000 1.129 112 I CB 1.538 39.571 38.000 0.055 0.000 1.308 112 I HN -0.207 nan 8.210 nan 0.000 0.466 113 D N 4.467 124.862 120.400 -0.007 0.000 2.383 113 D HA 0.154 4.794 4.640 -0.000 0.000 0.252 113 D C 0.275 176.555 176.300 -0.033 0.000 1.166 113 D CA -0.084 53.907 54.000 -0.016 0.000 0.879 113 D CB 1.690 42.480 40.800 -0.017 0.000 1.164 113 D HN 0.518 nan 8.370 nan 0.000 0.462 114 V N 2.803 122.700 119.914 -0.029 0.000 2.872 114 V HA 0.080 4.200 4.120 -0.000 0.000 0.307 114 V C 0.085 176.145 176.094 -0.056 0.000 1.072 114 V CA -0.198 62.075 62.300 -0.045 0.000 1.148 114 V CB 0.223 32.026 31.823 -0.034 0.000 0.954 114 V HN 0.388 nan 8.190 nan 0.000 0.490 115 I N 5.765 126.286 120.570 -0.081 0.000 2.315 115 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 115 I C 0.739 176.814 176.117 -0.071 0.000 1.006 115 I CA -0.460 60.797 61.300 -0.072 0.000 1.265 115 I CB 1.412 39.364 38.000 -0.081 0.000 1.387 115 I HN 0.815 nan 8.210 nan 0.000 0.475 116 T N 2.933 117.461 114.554 -0.043 0.000 2.905 116 T HA 0.189 4.539 4.350 -0.000 0.000 0.299 116 T C 1.300 175.977 174.700 -0.038 0.000 1.024 116 T CA 0.274 62.353 62.100 -0.035 0.000 1.151 116 T CB 0.779 69.635 68.868 -0.020 0.000 0.987 116 T HN 1.097 nan 8.240 nan 0.000 0.535 117 G N 1.933 110.707 108.800 -0.043 0.000 2.225 117 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.254 117 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.254 117 G C 0.386 175.237 174.900 -0.083 0.000 0.988 117 G CA -0.225 44.851 45.100 -0.040 0.000 0.625 117 G HN 1.720 nan 8.290 nan 0.000 0.527 118 A N -0.104 122.626 122.820 -0.149 0.000 2.992 118 A HA 0.711 5.031 4.320 -0.000 0.000 0.263 118 A C 1.318 178.765 177.584 -0.228 0.000 0.928 118 A CA 1.367 53.217 52.037 -0.313 0.000 1.061 118 A CB 0.014 18.625 19.000 -0.649 0.000 1.173 118 A HN 0.428 nan 8.150 nan 0.000 0.482 119 T N -0.044 114.437 114.554 -0.122 0.000 2.622 119 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 119 T C 2.394 177.056 174.700 -0.062 0.000 1.047 119 T CA 2.294 64.348 62.100 -0.077 0.000 1.159 119 T CB -0.153 68.690 68.868 -0.042 0.000 0.863 119 T HN 0.695 nan 8.240 nan 0.000 0.422 120 S N 1.041 116.713 115.700 -0.046 0.000 2.365 120 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 120 S C 2.365 176.964 174.600 -0.002 0.000 1.037 120 S CA 2.139 60.335 58.200 -0.007 0.000 1.060 120 S CB -0.850 62.363 63.200 0.022 0.000 0.974 120 S HN 0.403 nan 8.310 nan 0.000 0.427 121 S N 1.052 116.725 115.700 -0.045 0.000 2.392 121 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 121 S C 2.190 176.810 174.600 0.034 0.000 1.041 121 S CA 1.561 59.767 58.200 0.010 0.000 1.026 121 S CB -0.725 62.348 63.200 -0.212 0.000 0.845 121 S HN 0.648 nan 8.310 nan 0.000 0.465 122 S N 1.417 117.074 115.700 -0.073 0.000 2.382 122 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 122 S C 1.626 176.251 174.600 0.041 0.000 1.027 122 S CA 1.138 59.307 58.200 -0.051 0.000 0.991 122 S CB -0.417 62.729 63.200 -0.089 0.000 0.823 122 S HN 0.608 nan 8.310 nan 0.000 0.469 123 N N 0.677 119.396 118.700 0.033 0.000 2.250 123 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 123 N C 1.954 177.497 175.510 0.055 0.000 1.017 123 N CA 0.682 53.756 53.050 0.041 0.000 0.866 123 N CB -0.103 38.398 38.487 0.023 0.000 0.985 123 N HN 0.428 nan 8.380 nan 0.000 0.429 124 Q N 0.776 120.623 119.800 0.078 0.000 2.050 124 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 124 Q C 1.866 177.902 176.000 0.060 0.000 0.980 124 Q CA 1.367 57.225 55.803 0.092 0.000 0.840 124 Q CB -0.162 28.672 28.738 0.159 0.000 0.898 124 Q HN 0.429 nan 8.270 nan 0.000 0.424 125 F N 1.050 120.908 119.950 -0.153 0.000 2.102 125 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 125 F C 1.896 177.563 175.800 -0.222 0.000 1.105 125 F CA 1.661 59.416 58.000 -0.409 0.000 1.239 125 F CB 0.003 38.593 39.000 -0.684 0.000 0.991 125 F HN -0.040 nan 8.300 nan 0.000 0.474 126 K N 0.441 120.893 120.400 0.087 0.000 2.063 126 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 126 K C 2.123 178.655 176.600 -0.113 0.000 1.048 126 K CA 1.802 58.091 56.287 0.004 0.000 0.928 126 K CB -0.222 32.321 32.500 0.072 0.000 0.713 126 K HN 0.295 nan 8.250 nan 0.000 0.442 127 K N 0.898 121.253 120.400 -0.076 0.000 2.002 127 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 127 K C 2.212 178.743 176.600 -0.114 0.000 1.048 127 K CA 1.164 57.409 56.287 -0.070 0.000 0.930 127 K CB -0.296 32.187 32.500 -0.029 0.000 0.714 127 K HN 0.126 nan 8.250 nan 0.000 0.438 128 L N 0.633 121.766 121.223 -0.150 0.000 2.081 128 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 128 L C 2.616 179.337 176.870 -0.248 0.000 1.080 128 L CA 1.235 55.975 54.840 -0.166 0.000 0.754 128 L CB -0.625 41.339 42.059 -0.158 0.000 0.893 128 L HN 0.236 nan 8.230 nan 0.000 0.433 129 A N -0.249 122.326 122.820 -0.409 0.000 1.872 129 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 129 A C 2.140 179.600 177.584 -0.206 0.000 1.187 129 A CA 1.453 53.257 52.037 -0.388 0.000 0.614 129 A CB -0.465 18.202 19.000 -0.555 0.000 0.826 129 A HN 0.373 nan 8.150 nan 0.000 0.442 130 E N -0.487 119.617 120.200 -0.159 0.000 2.086 130 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 130 E C 2.115 178.658 176.600 -0.095 0.000 1.012 130 E CA 1.908 58.247 56.400 -0.102 0.000 0.812 130 E CB -0.091 29.565 29.700 -0.074 0.000 0.743 130 E HN 0.480 nan 8.360 nan 0.000 0.453 131 K N 0.520 120.865 120.400 -0.092 0.000 2.026 131 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 131 K C 1.926 178.477 176.600 -0.081 0.000 1.048 131 K CA 1.072 57.316 56.287 -0.071 0.000 0.929 131 K CB -0.712 31.757 32.500 -0.052 0.000 0.713 131 K HN 0.074 nan 8.250 nan 0.000 0.439 132 V N 0.640 120.497 119.914 -0.094 0.000 2.515 132 V HA -0.119 4.001 4.120 -0.000 0.000 0.250 132 V C 2.024 178.021 176.094 -0.162 0.000 1.058 132 V CA 1.452 63.697 62.300 -0.091 0.000 1.064 132 V CB -0.215 31.571 31.823 -0.061 0.000 0.675 132 V HN 0.351 nan 8.190 nan 0.000 0.461 133 L N -0.525 120.607 121.223 -0.151 0.000 2.141 133 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 133 L C 2.530 179.294 176.870 -0.176 0.000 1.094 133 L CA 1.709 56.449 54.840 -0.167 0.000 0.763 133 L CB -0.514 41.475 42.059 -0.116 0.000 0.908 133 L HN 0.273 nan 8.230 nan 0.000 0.437 134 K N 0.136 120.455 120.400 -0.135 0.000 2.057 134 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 134 K C 1.860 178.375 176.600 -0.142 0.000 1.050 134 K CA 1.229 57.449 56.287 -0.112 0.000 0.935 134 K CB 0.103 32.559 32.500 -0.074 0.000 0.715 134 K HN 0.221 nan 8.250 nan 0.000 0.439 135 N N 0.511 119.113 118.700 -0.164 0.000 2.223 135 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 135 N C 1.377 176.631 175.510 -0.426 0.000 1.016 135 N CA 1.277 54.226 53.050 -0.169 0.000 0.863 135 N CB -0.181 38.264 38.487 -0.070 0.000 0.983 135 N HN 0.245 nan 8.380 nan 0.000 0.429 136 A N 0.388 122.776 122.820 -0.720 0.000 1.975 136 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 136 A C 2.098 179.427 177.584 -0.426 0.000 1.170 136 A CA 0.839 52.197 52.037 -1.132 0.000 0.656 136 A CB -0.296 18.124 19.000 -0.966 0.000 0.821 136 A HN 0.242 nan 8.150 nan 0.000 0.449 137 E N -0.007 120.039 120.200 -0.257 0.000 2.106 137 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 137 E C 1.089 177.642 176.600 -0.079 0.000 0.984 137 E CA 1.246 57.569 56.400 -0.127 0.000 0.806 137 E CB -0.010 29.631 29.700 -0.098 0.000 0.750 137 E HN 0.726 nan 8.360 nan 0.000 0.458 138 E N -0.917 119.235 120.200 -0.079 0.000 2.403 138 E HA 0.135 4.485 4.350 -0.000 0.000 0.188 138 E C 0.565 177.178 176.600 0.022 0.000 1.056 138 E CA 0.260 56.645 56.400 -0.024 0.000 0.892 138 E CB 0.757 30.446 29.700 -0.019 0.000 1.049 138 E HN 0.332 nan 8.360 nan 0.000 0.465 139 G N 2.881 111.708 108.800 0.044 0.000 2.296 139 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.282 139 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.282 139 G C 0.248 175.295 174.900 0.243 0.000 1.014 139 G CA 0.718 45.934 45.100 0.194 0.000 0.812 139 G HN 0.278 nan 8.290 nan 0.000 0.508 140 K N 0.876 121.402 120.400 0.210 0.000 2.220 140 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 140 K C 1.775 178.553 176.600 0.297 0.000 1.098 140 K CA 0.362 56.755 56.287 0.178 0.000 0.928 140 K CB -0.005 32.550 32.500 0.091 0.000 1.214 140 K HN 0.253 nan 8.250 nan 0.000 0.442 141 T N 0.285 114.944 114.554 0.175 0.000 3.113 141 T HA -0.031 4.319 4.350 -0.000 0.000 0.256 141 T C 0.306 175.019 174.700 0.021 0.000 1.131 141 T CA -0.188 61.927 62.100 0.024 0.000 1.074 141 T CB -0.127 68.661 68.868 -0.134 0.000 0.944 141 T HN 0.580 nan 8.240 nan 0.000 0.516 142 E N 1.922 122.154 120.200 0.053 0.000 2.373 142 E HA 0.434 4.784 4.350 -0.000 0.000 0.267 142 E C -0.123 176.508 176.600 0.051 0.000 1.032 142 E CA -0.451 55.971 56.400 0.036 0.000 0.889 142 E CB 0.672 30.392 29.700 0.033 0.000 0.984 142 E HN 0.324 nan 8.360 nan 0.000 0.425 143 A N 3.375 126.216 122.820 0.036 0.000 2.524 143 A HA 0.241 4.561 4.320 -0.000 0.000 0.250 143 A C 0.560 178.172 177.584 0.047 0.000 1.078 143 A CA 0.230 52.294 52.037 0.044 0.000 0.761 143 A CB -0.319 18.701 19.000 0.033 0.000 1.012 143 A HN 0.709 nan 8.150 nan 0.000 0.500 144 T N 1.133 115.720 114.554 0.054 0.000 2.912 144 T HA 0.681 5.031 4.350 -0.000 0.000 0.288 144 T C -0.391 174.337 174.700 0.046 0.000 1.030 144 T CA -0.783 61.343 62.100 0.045 0.000 1.020 144 T CB 0.834 69.726 68.868 0.039 0.000 1.056 144 T HN 0.427 nan 8.240 nan 0.000 0.480 145 L N 2.336 123.582 121.223 0.038 0.000 2.309 145 L HA 0.688 5.028 4.340 -0.000 0.000 0.282 145 L C -0.488 176.399 176.870 0.027 0.000 1.036 145 L CA -1.224 53.639 54.840 0.038 0.000 0.806 145 L CB 1.865 43.944 42.059 0.034 0.000 1.220 145 L HN 0.486 nan 8.230 nan 0.000 0.429 146 V N 1.480 121.411 119.914 0.028 0.000 2.581 146 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 146 V C -0.789 175.315 176.094 0.016 0.000 1.041 146 V CA -0.534 61.776 62.300 0.016 0.000 0.907 146 V CB 2.247 34.077 31.823 0.012 0.000 0.994 146 V HN 0.678 nan 8.190 nan 0.000 0.442 147 D N 2.998 123.404 120.400 0.010 0.000 2.303 147 D HA 0.600 5.240 4.640 -0.000 0.000 0.236 147 D C -0.420 175.884 176.300 0.007 0.000 1.068 147 D CA -0.227 53.778 54.000 0.008 0.000 0.830 147 D CB 1.058 41.861 40.800 0.005 0.000 1.109 147 D HN 0.359 nan 8.370 nan 0.000 0.496 148 L N 0.000 121.229 121.223 0.009 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.846 54.840 0.010 0.000 0.813 148 L CB 0.000 42.071 42.059 0.019 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502