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 2uun_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.027 176.300 -0.455 0.000 1.140 1 M CA 0.000 55.056 55.300 -0.407 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 F N 0.883 120.850 119.950 0.028 0.000 2.507 2 F HA 0.737 5.263 4.527 -0.000 0.000 0.327 2 F C -0.062 175.762 175.800 0.039 0.000 1.068 2 F CA -0.232 57.790 58.000 0.036 0.000 0.965 2 F CB 1.433 40.452 39.000 0.032 0.000 1.192 2 F HN 0.778 nan 8.300 nan 0.000 0.476 3 D N 0.216 120.773 120.400 0.262 0.000 2.384 3 D HA 0.548 5.188 4.640 -0.000 0.000 0.250 3 D C 0.872 177.229 176.300 0.094 0.000 1.029 3 D CA -0.562 53.531 54.000 0.156 0.000 0.990 3 D CB 1.058 41.949 40.800 0.153 0.000 1.175 3 D HN 0.574 nan 8.370 nan 0.000 0.532 4 A N 0.164 122.952 122.820 -0.054 0.000 1.929 4 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 4 A C 1.846 179.329 177.584 -0.168 0.000 1.211 4 A CA 1.711 53.640 52.037 -0.180 0.000 0.657 4 A CB -1.238 17.542 19.000 -0.367 0.000 0.827 4 A HN 0.579 nan 8.150 nan 0.000 0.462 5 F N -0.458 119.501 119.950 0.016 0.000 2.031 5 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 5 F C 2.858 178.665 175.800 0.011 0.000 1.133 5 F CA 1.798 59.802 58.000 0.007 0.000 1.188 5 F CB -1.337 37.668 39.000 0.008 0.000 0.974 5 F HN 0.100 nan 8.300 nan 0.000 0.473 6 T N -0.374 114.349 114.554 0.282 0.000 2.849 6 T HA -0.229 4.121 4.350 -0.000 0.000 0.270 6 T C 1.957 176.701 174.700 0.074 0.000 1.066 6 T CA 1.558 63.786 62.100 0.212 0.000 1.130 6 T CB -0.251 68.787 68.868 0.283 0.000 0.864 6 T HN 0.004 nan 8.240 nan 0.000 0.481 7 K N 1.100 121.484 120.400 -0.027 0.000 2.057 7 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 7 K C 1.960 178.395 176.600 -0.274 0.000 1.050 7 K CA 1.262 57.337 56.287 -0.353 0.000 0.935 7 K CB -0.772 31.607 32.500 -0.202 0.000 0.715 7 K HN 0.209 nan 8.250 nan 0.000 0.439 8 V N 1.280 121.126 119.914 -0.113 0.000 2.270 8 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 8 V C 2.431 178.494 176.094 -0.051 0.000 1.043 8 V CA 1.957 64.214 62.300 -0.072 0.000 1.014 8 V CB -1.187 30.622 31.823 -0.023 0.000 0.645 8 V HN 0.481 nan 8.190 nan 0.000 0.447 9 A N 0.352 123.170 122.820 -0.003 0.000 1.927 9 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 9 A C 2.449 180.019 177.584 -0.025 0.000 1.185 9 A CA 2.658 54.699 52.037 0.007 0.000 0.639 9 A CB -1.009 18.019 19.000 0.047 0.000 0.820 9 A HN 0.649 nan 8.150 nan 0.000 0.451 10 A N -1.102 121.671 122.820 -0.078 0.000 1.948 10 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 10 A C 2.119 179.639 177.584 -0.107 0.000 1.177 10 A CA 1.924 53.895 52.037 -0.110 0.000 0.636 10 A CB -0.535 18.267 19.000 -0.331 0.000 0.815 10 A HN 0.696 nan 8.150 nan 0.000 0.449 11 Q N -1.172 118.548 119.800 -0.132 0.000 2.187 11 Q HA 0.118 4.458 4.340 -0.000 0.000 0.199 11 Q C 2.347 178.316 176.000 -0.051 0.000 0.957 11 Q CA 0.963 56.709 55.803 -0.095 0.000 0.857 11 Q CB -0.254 28.421 28.738 -0.104 0.000 0.929 11 Q HN 0.679 nan 8.270 nan 0.000 0.453 12 A N 0.925 123.721 122.820 -0.040 0.000 1.968 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 12 A C 1.622 179.199 177.584 -0.012 0.000 1.169 12 A CA 1.689 53.713 52.037 -0.021 0.000 0.638 12 A CB -0.388 18.605 19.000 -0.012 0.000 0.812 12 A HN 0.346 nan 8.150 nan 0.000 0.446 13 D N -0.431 119.963 120.400 -0.010 0.000 2.117 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 13 D C 2.112 178.413 176.300 0.001 0.000 0.982 13 D CA 2.126 56.126 54.000 0.001 0.000 0.828 13 D CB -0.161 40.645 40.800 0.011 0.000 0.967 13 D HN 0.442 nan 8.370 nan 0.000 0.464 14 T N -2.223 112.328 114.554 -0.004 0.000 3.007 14 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 14 T C 1.755 176.453 174.700 -0.003 0.000 1.107 14 T CA 0.566 62.665 62.100 -0.001 0.000 1.118 14 T CB -0.237 68.629 68.868 -0.003 0.000 0.889 14 T HN 0.110 nan 8.240 nan 0.000 0.506 15 R N 0.269 120.765 120.500 -0.007 0.000 2.312 15 R HA 0.309 4.649 4.340 -0.000 0.000 0.205 15 R C 1.763 178.062 176.300 -0.003 0.000 0.904 15 R CA 0.377 56.474 56.100 -0.006 0.000 1.052 15 R CB 0.044 30.339 30.300 -0.009 0.000 1.014 15 R HN 0.529 nan 8.270 nan 0.000 0.503 16 G N 2.080 110.879 108.800 -0.001 0.000 2.198 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 16 G C -0.301 174.599 174.900 -0.000 0.000 1.025 16 G CA 0.352 45.453 45.100 0.001 0.000 0.769 16 G HN 0.384 nan 8.290 nan 0.000 0.507 17 E N -0.548 119.651 120.200 -0.002 0.000 2.263 17 E HA 0.628 4.978 4.350 -0.000 0.000 0.264 17 E C 0.836 177.436 176.600 -0.000 0.000 0.923 17 E CA -1.057 55.342 56.400 -0.001 0.000 0.802 17 E CB 0.878 30.576 29.700 -0.003 0.000 1.228 17 E HN 0.298 nan 8.360 nan 0.000 0.417 18 M N 1.522 121.123 119.600 0.001 0.000 2.233 18 M HA 0.196 4.676 4.480 -0.000 0.000 0.350 18 M C -0.103 176.198 176.300 0.003 0.000 1.176 18 M CA -0.621 54.681 55.300 0.002 0.000 1.150 18 M CB 0.532 33.133 32.600 0.002 0.000 1.530 18 M HN 0.220 nan 8.290 nan 0.000 0.459 19 V N 2.736 122.653 119.914 0.006 0.000 2.720 19 V HA -0.052 4.068 4.120 -0.000 0.000 0.307 19 V C 0.955 177.052 176.094 0.006 0.000 1.071 19 V CA 0.018 62.323 62.300 0.008 0.000 1.199 19 V CB 0.623 32.457 31.823 0.018 0.000 0.900 19 V HN 1.061 nan 8.190 nan 0.000 0.494 20 S N 4.384 120.086 115.700 0.003 0.000 2.564 20 S HA 0.139 4.609 4.470 -0.000 0.000 0.278 20 S C 1.296 175.899 174.600 0.005 0.000 1.333 20 S CA -0.283 57.918 58.200 0.003 0.000 1.048 20 S CB 1.371 64.570 63.200 -0.001 0.000 0.900 20 S HN 0.999 nan 8.310 nan 0.000 0.505 21 V N 1.657 121.574 119.914 0.005 0.000 2.357 21 V HA -0.277 3.843 4.120 -0.000 0.000 0.257 21 V C 2.720 178.817 176.094 0.006 0.000 1.082 21 V CA 2.215 64.518 62.300 0.006 0.000 1.078 21 V CB -2.408 29.418 31.823 0.004 0.000 0.663 21 V HN 1.053 nan 8.190 nan 0.000 0.455 22 A N 1.307 124.129 122.820 0.003 0.000 1.841 22 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 22 A C 2.286 179.872 177.584 0.002 0.000 1.199 22 A CA 2.470 54.508 52.037 0.001 0.000 0.621 22 A CB -0.808 18.191 19.000 -0.002 0.000 0.835 22 A HN 0.738 nan 8.150 nan 0.000 0.445 23 Q N -0.316 119.486 119.800 0.002 0.000 2.124 23 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 23 Q C 2.025 178.036 176.000 0.018 0.000 0.977 23 Q CA 1.484 57.289 55.803 0.004 0.000 0.850 23 Q CB -0.523 28.216 28.738 0.001 0.000 0.901 23 Q HN 0.730 nan 8.270 nan 0.000 0.429 24 I N 1.617 122.202 120.570 0.025 0.000 2.208 24 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 24 I C 1.616 177.754 176.117 0.036 0.000 1.097 24 I CA 1.247 62.571 61.300 0.040 0.000 1.363 24 I CB -0.422 37.597 38.000 0.032 0.000 1.051 24 I HN 0.170 nan 8.210 nan 0.000 0.413 25 D N 1.163 121.576 120.400 0.021 0.000 2.104 25 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 25 D C 2.287 178.594 176.300 0.011 0.000 0.994 25 D CA 1.692 55.701 54.000 0.016 0.000 0.830 25 D CB -0.281 40.524 40.800 0.008 0.000 0.959 25 D HN 0.351 nan 8.370 nan 0.000 0.452 26 A N 0.645 123.467 122.820 0.003 0.000 1.917 26 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 26 A C 2.419 179.993 177.584 -0.017 0.000 1.182 26 A CA 1.166 53.197 52.037 -0.010 0.000 0.633 26 A CB -0.865 18.123 19.000 -0.019 0.000 0.819 26 A HN 0.240 nan 8.150 nan 0.000 0.448 27 L N -1.107 120.115 121.223 -0.002 0.000 2.093 27 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 27 L C 2.836 179.733 176.870 0.046 0.000 1.085 27 L CA 1.330 56.169 54.840 -0.002 0.000 0.755 27 L CB -0.444 41.672 42.059 0.095 0.000 0.904 27 L HN 0.394 nan 8.230 nan 0.000 0.435 28 S N -0.891 114.845 115.700 0.061 0.000 2.400 28 S HA -0.254 4.216 4.470 -0.000 0.000 0.232 28 S C 1.950 176.572 174.600 0.037 0.000 1.025 28 S CA 1.383 59.620 58.200 0.062 0.000 0.993 28 S CB -0.076 63.150 63.200 0.044 0.000 0.808 28 S HN 0.412 nan 8.310 nan 0.000 0.478 29 Q N -0.216 119.593 119.800 0.014 0.000 2.096 29 Q HA 0.019 4.359 4.340 -0.000 0.000 0.197 29 Q C 2.230 178.224 176.000 -0.009 0.000 0.964 29 Q CA 0.839 56.643 55.803 0.002 0.000 0.838 29 Q CB -0.227 28.507 28.738 -0.006 0.000 0.906 29 Q HN 0.507 nan 8.270 nan 0.000 0.444 30 M N 0.389 119.970 119.600 -0.031 0.000 2.202 30 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 30 M C 1.801 178.079 176.300 -0.038 0.000 1.063 30 M CA 1.023 56.287 55.300 -0.060 0.000 1.097 30 M CB -0.084 32.436 32.600 -0.133 0.000 1.382 30 M HN 0.115 nan 8.290 nan 0.000 0.413 31 V N 0.932 120.852 119.914 0.010 0.000 2.295 31 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 31 V C 2.660 178.773 176.094 0.031 0.000 1.049 31 V CA 1.889 64.224 62.300 0.059 0.000 1.024 31 V CB -1.346 30.548 31.823 0.119 0.000 0.648 31 V HN 0.637 nan 8.190 nan 0.000 0.447 32 A N -0.587 122.247 122.820 0.023 0.000 2.125 32 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 32 A C 1.890 179.480 177.584 0.010 0.000 1.156 32 A CA 1.536 53.583 52.037 0.017 0.000 0.671 32 A CB -0.340 18.669 19.000 0.014 0.000 0.794 32 A HN 0.691 nan 8.150 nan 0.000 0.459 33 E N -0.611 119.591 120.200 0.004 0.000 2.501 33 E HA 0.311 4.661 4.350 -0.000 0.000 0.201 33 E C 1.761 178.362 176.600 0.001 0.000 1.016 33 E CA 0.326 56.727 56.400 0.003 0.000 0.920 33 E CB 0.059 29.758 29.700 -0.002 0.000 1.023 33 E HN 0.554 nan 8.360 nan 0.000 0.474 34 A N 2.273 125.093 122.820 0.001 0.000 1.929 34 A HA -0.336 3.984 4.320 -0.000 0.000 0.221 34 A C 1.877 179.463 177.584 0.003 0.000 1.211 34 A CA 2.130 54.163 52.037 -0.006 0.000 0.657 34 A CB -0.809 18.195 19.000 0.006 0.000 0.827 34 A HN 0.304 nan 8.150 nan 0.000 0.462 35 N N -0.944 117.764 118.700 0.013 0.000 2.244 35 N HA -0.125 4.614 4.740 -0.000 0.000 0.183 35 N C 1.745 177.271 175.510 0.027 0.000 1.016 35 N CA 1.267 54.330 53.050 0.021 0.000 0.866 35 N CB -0.119 38.380 38.487 0.021 0.000 0.980 35 N HN 0.551 nan 8.380 nan 0.000 0.430 36 K N 0.862 121.276 120.400 0.024 0.000 2.062 36 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 36 K C 2.085 178.709 176.600 0.040 0.000 1.051 36 K CA 0.572 56.877 56.287 0.030 0.000 0.941 36 K CB -0.085 32.430 32.500 0.024 0.000 0.719 36 K HN 0.132 nan 8.250 nan 0.000 0.440 37 R N 1.491 122.010 120.500 0.032 0.000 2.083 37 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 37 R C 2.235 178.575 176.300 0.066 0.000 1.137 37 R CA 1.308 57.433 56.100 0.041 0.000 0.951 37 R CB -0.291 30.012 30.300 0.005 0.000 0.851 37 R HN 0.105 nan 8.270 nan 0.000 0.434 38 L N 0.607 121.864 121.223 0.057 0.000 2.027 38 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 38 L C 2.184 179.112 176.870 0.097 0.000 1.074 38 L CA 1.319 56.217 54.840 0.097 0.000 0.745 38 L CB -0.618 41.491 42.059 0.084 0.000 0.898 38 L HN 0.240 nan 8.230 nan 0.000 0.433 39 D N 0.444 120.886 120.400 0.070 0.000 2.133 39 D HA -0.264 4.376 4.640 -0.000 0.000 0.192 39 D C 2.182 178.526 176.300 0.074 0.000 1.001 39 D CA 1.796 55.834 54.000 0.063 0.000 0.844 39 D CB -0.069 40.760 40.800 0.048 0.000 0.944 39 D HN 0.381 nan 8.370 nan 0.000 0.447 40 A N 0.721 123.590 122.820 0.081 0.000 1.873 40 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 40 A C 2.642 180.292 177.584 0.109 0.000 1.193 40 A CA 1.715 53.809 52.037 0.094 0.000 0.629 40 A CB -0.892 18.170 19.000 0.104 0.000 0.826 40 A HN 0.175 nan 8.150 nan 0.000 0.447 41 V N 0.704 120.695 119.914 0.129 0.000 2.358 41 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 41 V C 2.460 178.613 176.094 0.098 0.000 1.047 41 V CA 2.342 64.725 62.300 0.139 0.000 1.035 41 V CB -1.072 30.889 31.823 0.229 0.000 0.658 41 V HN 0.775 nan 8.190 nan 0.000 0.452 42 N N 0.322 119.077 118.700 0.092 0.000 2.120 42 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 42 N C 1.968 177.508 175.510 0.051 0.000 1.024 42 N CA 1.672 54.761 53.050 0.065 0.000 0.852 42 N CB -0.165 38.359 38.487 0.061 0.000 1.003 42 N HN 0.378 nan 8.380 nan 0.000 0.424 43 R N -0.331 120.203 120.500 0.056 0.000 2.073 43 R HA 0.078 4.418 4.340 -0.000 0.000 0.229 43 R C 2.213 178.543 176.300 0.050 0.000 1.120 43 R CA 1.157 57.286 56.100 0.048 0.000 0.967 43 R CB -0.243 30.087 30.300 0.049 0.000 0.862 43 R HN 0.334 nan 8.270 nan 0.000 0.436 44 I N 0.067 120.677 120.570 0.066 0.000 2.163 44 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 44 I C 2.110 178.256 176.117 0.049 0.000 1.081 44 I CA 1.365 62.710 61.300 0.075 0.000 1.353 44 I CB -0.461 37.609 38.000 0.117 0.000 1.054 44 I HN 0.155 nan 8.210 nan 0.000 0.407 45 T N 1.007 115.583 114.554 0.036 0.000 2.652 45 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 45 T C 1.919 176.626 174.700 0.012 0.000 1.039 45 T CA 1.599 63.706 62.100 0.012 0.000 1.153 45 T CB -0.411 68.460 68.868 0.005 0.000 0.863 45 T HN 0.475 nan 8.240 nan 0.000 0.428 46 A N 0.999 123.831 122.820 0.019 0.000 2.259 46 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 46 A C 1.567 179.159 177.584 0.014 0.000 1.178 46 A CA 1.106 53.153 52.037 0.015 0.000 0.734 46 A CB -0.533 18.479 19.000 0.019 0.000 0.774 46 A HN 0.613 nan 8.150 nan 0.000 0.481 47 N N -1.802 116.909 118.700 0.017 0.000 2.299 47 N HA 0.363 5.103 4.740 -0.000 0.000 0.246 47 N C 1.188 176.708 175.510 0.016 0.000 1.254 47 N CA 0.426 53.485 53.050 0.016 0.000 0.879 47 N CB 0.567 39.065 38.487 0.018 0.000 1.214 47 N HN 0.304 nan 8.380 nan 0.000 0.510 48 A N 0.431 123.259 122.820 0.012 0.000 1.902 48 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 48 A C 2.189 179.778 177.584 0.009 0.000 1.181 48 A CA 1.995 54.038 52.037 0.011 0.000 0.623 48 A CB -0.523 18.474 19.000 -0.005 0.000 0.818 48 A HN 0.376 nan 8.150 nan 0.000 0.443 49 S N -1.456 114.247 115.700 0.005 0.000 2.436 49 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 49 S C 1.784 176.388 174.600 0.007 0.000 1.014 49 S CA 1.425 59.629 58.200 0.006 0.000 0.950 49 S CB -0.783 62.420 63.200 0.005 0.000 0.784 49 S HN 0.465 nan 8.310 nan 0.000 0.504 50 T N 2.797 117.355 114.554 0.006 0.000 2.737 50 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 50 T C 1.941 176.640 174.700 -0.002 0.000 1.038 50 T CA 1.416 63.517 62.100 0.002 0.000 1.144 50 T CB -0.625 68.244 68.868 0.002 0.000 0.866 50 T HN 0.253 nan 8.240 nan 0.000 0.434 51 V N 1.442 121.357 119.914 0.003 0.000 2.231 51 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 51 V C 2.649 178.740 176.094 -0.005 0.000 1.058 51 V CA 1.812 64.112 62.300 0.000 0.000 1.022 51 V CB -0.954 30.884 31.823 0.024 0.000 0.640 51 V HN 0.310 nan 8.190 nan 0.000 0.445 52 V N 0.867 120.784 119.914 0.006 0.000 2.233 52 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 52 V C 2.753 178.838 176.094 -0.015 0.000 1.050 52 V CA 2.645 64.946 62.300 0.002 0.000 1.010 52 V CB -1.105 30.726 31.823 0.014 0.000 0.637 52 V HN 0.782 nan 8.190 nan 0.000 0.444 53 S N 0.746 116.444 115.700 -0.003 0.000 2.356 53 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 53 S C 1.828 176.417 174.600 -0.020 0.000 1.032 53 S CA 1.781 59.983 58.200 0.003 0.000 1.005 53 S CB -0.763 62.447 63.200 0.017 0.000 0.867 53 S HN 0.597 nan 8.310 nan 0.000 0.449 54 N N 2.839 121.524 118.700 -0.024 0.000 2.120 54 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 54 N C 2.023 177.490 175.510 -0.071 0.000 1.024 54 N CA 1.570 54.598 53.050 -0.037 0.000 0.852 54 N CB -1.093 37.376 38.487 -0.030 0.000 1.003 54 N HN 0.642 nan 8.380 nan 0.000 0.424 55 A N 0.908 123.679 122.820 -0.082 0.000 1.902 55 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 55 A C 2.365 179.818 177.584 -0.218 0.000 1.181 55 A CA 1.970 53.935 52.037 -0.120 0.000 0.623 55 A CB -0.825 18.120 19.000 -0.092 0.000 0.818 55 A HN 0.326 nan 8.150 nan 0.000 0.443 56 A N -0.363 122.312 122.820 -0.242 0.000 1.873 56 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 56 A C 2.239 179.439 177.584 -0.639 0.000 1.186 56 A CA 1.703 53.432 52.037 -0.513 0.000 0.616 56 A CB -0.525 18.325 19.000 -0.250 0.000 0.823 56 A HN 0.558 nan 8.150 nan 0.000 0.442 57 R N -0.276 120.100 120.500 -0.206 0.000 2.094 57 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 57 R C 2.307 178.550 176.300 -0.095 0.000 1.137 57 R CA 1.764 57.834 56.100 -0.050 0.000 0.943 57 R CB -0.503 29.810 30.300 0.022 0.000 0.850 57 R HN 0.426 nan 8.270 nan 0.000 0.433 58 A N 1.003 123.752 122.820 -0.119 0.000 1.940 58 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 58 A C 2.048 179.564 177.584 -0.114 0.000 1.176 58 A CA 1.521 53.504 52.037 -0.089 0.000 0.631 58 A CB -0.629 18.323 19.000 -0.081 0.000 0.814 58 A HN 0.439 nan 8.150 nan 0.000 0.446 59 L N -1.442 119.635 121.223 -0.244 0.000 2.027 59 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 59 L C 2.093 178.890 176.870 -0.122 0.000 1.074 59 L CA 1.965 56.653 54.840 -0.253 0.000 0.745 59 L CB -0.801 40.999 42.059 -0.431 0.000 0.898 59 L HN 0.311 nan 8.230 nan 0.000 0.433 60 F N 0.272 120.221 119.950 -0.002 0.000 2.186 60 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 60 F C 2.608 178.409 175.800 0.001 0.000 1.090 60 F CA 0.718 58.718 58.000 0.001 0.000 1.307 60 F CB -1.788 37.216 39.000 0.007 0.000 1.019 60 F HN 0.193 nan 8.300 nan 0.000 0.489 61 A N -0.138 122.777 122.820 0.158 0.000 1.908 61 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 61 A C 2.193 179.812 177.584 0.058 0.000 1.181 61 A CA 1.985 54.074 52.037 0.087 0.000 0.627 61 A CB -0.934 18.096 19.000 0.049 0.000 0.818 61 A HN 0.412 nan 8.150 nan 0.000 0.445 62 E N -0.948 119.275 120.200 0.038 0.000 2.208 62 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 62 E C 0.501 177.122 176.600 0.034 0.000 0.988 62 E CA 0.685 57.097 56.400 0.020 0.000 0.828 62 E CB 0.064 29.761 29.700 -0.006 0.000 0.763 62 E HN 0.685 nan 8.360 nan 0.000 0.478 63 Q N -0.740 119.100 119.800 0.066 0.000 3.230 63 Q HA 0.145 4.485 4.340 -0.000 0.000 0.303 63 Q C -2.248 173.807 176.000 0.093 0.000 0.884 63 Q CA -1.406 54.439 55.803 0.071 0.000 0.859 63 Q CB 1.590 30.370 28.738 0.070 0.000 1.432 63 Q HN 0.131 nan 8.270 nan 0.000 0.403 64 P HA -0.250 nan 4.420 nan 0.000 0.219 64 P C 1.445 178.761 177.300 0.027 0.000 1.146 64 P CA 1.165 64.297 63.100 0.053 0.000 0.808 64 P CB 0.227 31.943 31.700 0.027 0.000 0.779 65 Q N 0.099 119.913 119.800 0.022 0.000 2.368 65 Q HA -0.141 4.199 4.340 -0.000 0.000 0.210 65 Q C 1.817 177.822 176.000 0.009 0.000 0.982 65 Q CA 1.387 57.192 55.803 0.004 0.000 0.884 65 Q CB -1.442 27.298 28.738 0.003 0.000 0.933 65 Q HN 0.316 nan 8.270 nan 0.000 0.460 66 L N 0.761 122.008 121.223 0.040 0.000 2.141 66 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 66 L C 2.351 179.207 176.870 -0.024 0.000 1.094 66 L CA 1.306 56.172 54.840 0.043 0.000 0.763 66 L CB -0.314 41.833 42.059 0.147 0.000 0.908 66 L HN 0.318 nan 8.230 nan 0.000 0.437 67 I N -4.120 116.413 120.570 -0.061 0.000 4.154 67 I HA 0.379 4.549 4.170 -0.000 0.000 0.334 67 I C 1.022 177.121 176.117 -0.030 0.000 1.371 67 I CA -0.548 60.693 61.300 -0.098 0.000 1.110 67 I CB -0.009 37.836 38.000 -0.258 0.000 1.085 67 I HN -0.081 nan 8.210 nan 0.000 0.398 68 A N 2.731 125.512 122.820 -0.065 0.000 2.483 68 A HA 0.425 4.745 4.320 -0.000 0.000 0.238 68 A C -2.308 175.096 177.584 -0.300 0.000 1.070 68 A CA -0.834 51.122 52.037 -0.136 0.000 0.770 68 A CB -0.712 18.227 19.000 -0.103 0.000 1.008 68 A HN 0.138 nan 8.150 nan 0.000 0.497 69 P HA 0.249 nan 4.420 nan 0.000 0.264 69 P C 1.093 178.079 177.300 -0.523 0.000 1.183 69 P CA 1.842 64.220 63.100 -1.203 0.000 0.763 69 P CB 0.670 31.814 31.700 -0.927 0.000 0.807 70 G N 1.708 110.305 108.800 -0.339 0.000 2.308 70 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.221 70 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.221 70 G C 0.640 175.545 174.900 0.008 0.000 1.032 70 G CA -0.167 44.887 45.100 -0.076 0.000 0.623 70 G HN 0.881 nan 8.290 nan 0.000 0.506 71 G N -0.292 108.509 108.800 0.001 0.000 2.606 71 G HA2 0.400 4.360 3.960 -0.000 0.000 0.252 71 G HA3 0.400 4.360 3.960 -0.000 0.000 0.252 71 G C 0.820 175.763 174.900 0.071 0.000 1.206 71 G CA 0.537 45.655 45.100 0.030 0.000 0.861 71 G HN 0.319 nan 8.290 nan 0.000 0.561 72 N N 0.240 118.964 118.700 0.041 0.000 2.381 72 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 72 N C 1.835 177.362 175.510 0.028 0.000 1.025 72 N CA 0.885 53.956 53.050 0.035 0.000 0.888 72 N CB 0.054 38.549 38.487 0.014 0.000 0.965 72 N HN 0.453 nan 8.380 nan 0.000 0.438 73 A N -0.513 122.314 122.820 0.013 0.000 2.387 73 A HA 0.074 4.394 4.320 -0.000 0.000 0.234 73 A C 0.103 177.646 177.584 -0.069 0.000 1.253 73 A CA -0.492 51.515 52.037 -0.049 0.000 0.894 73 A CB -0.173 18.752 19.000 -0.125 0.000 0.963 73 A HN 0.389 nan 8.150 nan 0.000 0.508 74 Y N 1.055 121.289 120.300 -0.109 0.000 2.326 74 Y HA 0.417 4.967 4.550 -0.000 0.000 0.333 74 Y C 0.275 176.136 175.900 -0.066 0.000 1.240 74 Y CA -0.239 57.803 58.100 -0.097 0.000 1.365 74 Y CB 0.457 38.872 38.460 -0.074 0.000 1.289 74 Y HN 1.052 nan 8.280 nan 0.000 0.548 75 A N 2.960 125.151 122.820 -1.048 0.000 2.435 75 A HA -0.104 4.216 4.320 -0.000 0.000 0.686 75 A C 0.851 178.227 177.584 -0.347 0.000 0.138 75 A CA 0.177 51.783 52.037 -0.718 0.000 0.024 75 A CB -1.878 16.851 19.000 -0.453 0.000 3.974 75 A HN 0.980 nan 8.150 nan 0.000 0.548 76 S N 0.768 116.317 115.700 -0.253 0.000 2.359 76 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 76 S C 1.597 176.136 174.600 -0.101 0.000 1.039 76 S CA 2.119 60.232 58.200 -0.144 0.000 1.042 76 S CB -0.417 62.721 63.200 -0.104 0.000 0.915 76 S HN 1.132 nan 8.310 nan 0.000 0.439 77 D N 0.772 121.115 120.400 -0.094 0.000 2.204 77 D HA -0.211 4.429 4.640 -0.000 0.000 0.189 77 D C 2.209 178.482 176.300 -0.046 0.000 1.006 77 D CA 1.697 55.662 54.000 -0.058 0.000 0.855 77 D CB -0.008 40.758 40.800 -0.057 0.000 0.946 77 D HN 0.279 nan 8.370 nan 0.000 0.448 78 R N -1.034 119.425 120.500 -0.067 0.000 2.062 78 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 78 R C 2.359 178.643 176.300 -0.026 0.000 1.128 78 R CA 1.223 57.300 56.100 -0.037 0.000 0.960 78 R CB -0.501 29.775 30.300 -0.041 0.000 0.855 78 R HN 0.308 nan 8.270 nan 0.000 0.432 79 M N 1.328 120.889 119.600 -0.065 0.000 2.106 79 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 79 M C 2.125 178.433 176.300 0.013 0.000 1.068 79 M CA 1.950 57.220 55.300 -0.050 0.000 1.100 79 M CB -0.433 32.106 32.600 -0.102 0.000 1.351 79 M HN 0.150 nan 8.290 nan 0.000 0.404 80 A N -0.467 122.352 122.820 -0.002 0.000 1.902 80 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 80 A C 2.386 179.992 177.584 0.037 0.000 1.181 80 A CA 2.053 54.101 52.037 0.018 0.000 0.623 80 A CB -1.447 17.554 19.000 0.001 0.000 0.818 80 A HN 0.680 nan 8.150 nan 0.000 0.443 81 A N -1.079 121.762 122.820 0.035 0.000 1.933 81 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 81 A C 2.407 180.040 177.584 0.081 0.000 1.175 81 A CA 1.744 53.813 52.037 0.054 0.000 0.628 81 A CB -1.358 17.674 19.000 0.052 0.000 0.814 81 A HN 0.852 nan 8.150 nan 0.000 0.444 82 C N -0.489 118.862 119.300 0.086 0.000 2.476 82 C HA 0.028 4.488 4.460 -0.000 0.000 0.278 82 C C 2.593 177.657 174.990 0.123 0.000 1.274 82 C CA 1.016 60.103 59.018 0.115 0.000 1.713 82 C CB -1.558 26.270 27.740 0.147 0.000 2.039 82 C HN 0.580 nan 8.230 nan 0.000 0.484 83 L N 0.682 121.980 121.223 0.126 0.000 2.013 83 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 83 L C 3.092 180.005 176.870 0.072 0.000 1.073 83 L CA 2.069 56.968 54.840 0.098 0.000 0.753 83 L CB -0.959 41.154 42.059 0.091 0.000 0.890 83 L HN 0.393 nan 8.230 nan 0.000 0.432 84 R N 0.227 120.767 120.500 0.067 0.000 2.103 84 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 84 R C 1.796 178.139 176.300 0.072 0.000 1.142 84 R CA 2.251 58.386 56.100 0.058 0.000 0.960 84 R CB -0.271 30.061 30.300 0.054 0.000 0.858 84 R HN 0.400 nan 8.270 nan 0.000 0.439 85 D N -0.234 120.226 120.400 0.099 0.000 2.123 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 85 D C 2.022 178.389 176.300 0.111 0.000 0.976 85 D CA 0.982 55.059 54.000 0.130 0.000 0.831 85 D CB -0.123 40.799 40.800 0.204 0.000 0.974 85 D HN 0.149 nan 8.370 nan 0.000 0.469 86 M N 0.484 120.138 119.600 0.090 0.000 2.082 86 M HA -0.169 4.311 4.480 -0.000 0.000 0.258 86 M C 2.171 178.507 176.300 0.059 0.000 1.069 86 M CA 1.347 56.689 55.300 0.071 0.000 1.102 86 M CB -0.929 31.697 32.600 0.044 0.000 1.336 86 M HN 0.150 nan 8.290 nan 0.000 0.404 87 E N 0.606 120.832 120.200 0.043 0.000 2.051 87 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 87 E C 2.059 178.652 176.600 -0.012 0.000 0.991 87 E CA 1.144 57.551 56.400 0.012 0.000 0.799 87 E CB -0.039 29.664 29.700 0.005 0.000 0.748 87 E HN 0.438 nan 8.360 nan 0.000 0.449 88 I N 0.878 121.459 120.570 0.018 0.000 2.118 88 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 88 I C 2.437 178.597 176.117 0.072 0.000 1.070 88 I CA 1.258 62.579 61.300 0.036 0.000 1.327 88 I CB -0.274 37.799 38.000 0.122 0.000 1.034 88 I HN 0.210 nan 8.210 nan 0.000 0.405 89 I N -0.005 120.620 120.570 0.091 0.000 2.194 89 I HA -0.334 3.836 4.170 -0.000 0.000 0.246 89 I C 2.479 178.592 176.117 -0.006 0.000 1.093 89 I CA 1.443 62.789 61.300 0.078 0.000 1.355 89 I CB -0.377 37.679 38.000 0.093 0.000 1.046 89 I HN 0.267 nan 8.210 nan 0.000 0.413 90 L N 0.764 121.980 121.223 -0.011 0.000 2.093 90 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 90 L C 2.626 179.380 176.870 -0.193 0.000 1.085 90 L CA 1.625 56.435 54.840 -0.050 0.000 0.755 90 L CB -0.549 41.537 42.059 0.046 0.000 0.904 90 L HN 0.080 nan 8.230 nan 0.000 0.435 91 R N -1.758 118.577 120.500 -0.275 0.000 2.083 91 R HA -0.230 4.110 4.340 -0.000 0.000 0.237 91 R C 2.253 177.999 176.300 -0.923 0.000 1.137 91 R CA 2.155 57.903 56.100 -0.586 0.000 0.951 91 R CB -0.534 29.382 30.300 -0.640 0.000 0.851 91 R HN 0.413 nan 8.270 nan 0.000 0.434 92 Y N -0.134 119.836 120.300 -0.550 0.000 2.293 92 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 92 Y C 2.271 177.966 175.900 -0.342 0.000 1.137 92 Y CA 0.993 58.821 58.100 -0.454 0.000 1.202 92 Y CB -0.222 38.107 38.460 -0.218 0.000 0.990 92 Y HN -0.106 nan 8.280 nan 0.000 0.537 93 V N -0.171 119.606 119.914 -0.228 0.000 2.287 93 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 93 V C 2.577 178.509 176.094 -0.270 0.000 1.053 93 V CA 2.523 64.615 62.300 -0.347 0.000 1.027 93 V CB -1.365 30.042 31.823 -0.693 0.000 0.646 93 V HN 0.633 nan 8.190 nan 0.000 0.447 94 T N -1.978 112.438 114.554 -0.230 0.000 2.833 94 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 94 T C 1.845 176.568 174.700 0.039 0.000 1.054 94 T CA 1.690 63.736 62.100 -0.090 0.000 1.135 94 T CB -0.514 68.308 68.868 -0.077 0.000 0.869 94 T HN 0.410 nan 8.240 nan 0.000 0.466 95 Y N 2.237 122.469 120.300 -0.114 0.000 2.145 95 Y HA 0.192 4.742 4.550 -0.000 0.000 0.286 95 Y C 3.175 179.047 175.900 -0.047 0.000 1.145 95 Y CA -0.015 58.044 58.100 -0.068 0.000 1.148 95 Y CB -1.610 36.808 38.460 -0.071 0.000 0.981 95 Y HN 0.379 nan 8.280 nan 0.000 0.507 96 A N 0.022 122.807 122.820 -0.057 0.000 1.865 96 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 96 A C 2.563 179.910 177.584 -0.396 0.000 1.191 96 A CA 2.378 54.156 52.037 -0.430 0.000 0.623 96 A CB -1.288 17.084 19.000 -1.045 0.000 0.826 96 A HN 0.232 nan 8.150 nan 0.000 0.444 97 V N -1.292 118.480 119.914 -0.237 0.000 2.332 97 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 97 V C 2.318 178.494 176.094 0.136 0.000 1.055 97 V CA 2.306 64.658 62.300 0.086 0.000 1.038 97 V CB -0.942 30.978 31.823 0.161 0.000 0.651 97 V HN 0.644 nan 8.190 nan 0.000 0.450 98 F N 1.115 121.072 119.950 0.011 0.000 2.186 98 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 98 F C 2.133 177.946 175.800 0.023 0.000 1.090 98 F CA 1.462 59.481 58.000 0.032 0.000 1.307 98 F CB -0.181 38.847 39.000 0.047 0.000 1.019 98 F HN 0.081 nan 8.300 nan 0.000 0.489 99 A N -0.256 122.647 122.820 0.139 0.000 2.132 99 A HA 0.335 4.655 4.320 -0.000 0.000 0.213 99 A C 1.760 179.330 177.584 -0.023 0.000 1.154 99 A CA 0.653 52.716 52.037 0.042 0.000 0.753 99 A CB -1.205 17.867 19.000 0.120 0.000 0.826 99 A HN 0.880 nan 8.150 nan 0.000 0.469 100 G N -0.573 108.228 108.800 0.002 0.000 2.273 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.280 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.280 100 G C -0.280 174.670 174.900 0.083 0.000 1.047 100 G CA 0.723 45.847 45.100 0.041 0.000 0.869 100 G HN 0.806 nan 8.290 nan 0.000 0.502 101 D N -2.233 118.219 120.400 0.087 0.000 2.878 101 D HA 0.620 5.260 4.640 -0.000 0.000 0.211 101 D C 0.826 177.166 176.300 0.067 0.000 1.271 101 D CA 0.361 54.438 54.000 0.128 0.000 0.845 101 D CB 0.471 41.347 40.800 0.126 0.000 1.679 101 D HN 0.518 nan 8.370 nan 0.000 0.536 102 A N 1.984 124.912 122.820 0.180 0.000 2.216 102 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 102 A C 1.946 179.565 177.584 0.058 0.000 1.160 102 A CA 1.561 53.666 52.037 0.114 0.000 0.725 102 A CB -0.626 18.546 19.000 0.286 0.000 0.784 102 A HN 0.579 nan 8.150 nan 0.000 0.472 103 S N 0.754 116.513 115.700 0.099 0.000 2.353 103 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 103 S C 2.157 176.767 174.600 0.016 0.000 1.035 103 S CA 1.356 59.603 58.200 0.079 0.000 1.025 103 S CB -1.005 62.276 63.200 0.134 0.000 0.902 103 S HN 0.986 nan 8.310 nan 0.000 0.440 104 A N 2.213 125.050 122.820 0.030 0.000 1.915 104 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 104 A C 2.301 179.909 177.584 0.039 0.000 1.198 104 A CA 2.061 54.141 52.037 0.072 0.000 0.647 104 A CB -1.072 18.031 19.000 0.171 0.000 0.825 104 A HN 0.601 nan 8.150 nan 0.000 0.456 105 L N -0.715 120.517 121.223 0.015 0.000 2.005 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 105 L C 2.266 179.068 176.870 -0.114 0.000 1.072 105 L CA 2.410 57.211 54.840 -0.065 0.000 0.744 105 L CB -0.644 41.383 42.059 -0.053 0.000 0.895 105 L HN 0.347 nan 8.230 nan 0.000 0.433 106 E N 0.325 120.497 120.200 -0.047 0.000 2.038 106 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 106 E C 1.945 178.495 176.600 -0.083 0.000 1.000 106 E CA 1.800 58.176 56.400 -0.040 0.000 0.803 106 E CB -0.445 29.261 29.700 0.011 0.000 0.750 106 E HN 0.608 nan 8.360 nan 0.000 0.448 107 D N -0.119 120.231 120.400 -0.083 0.000 2.103 107 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 107 D C 1.838 178.056 176.300 -0.138 0.000 0.978 107 D CA 0.846 54.790 54.000 -0.093 0.000 0.829 107 D CB -0.146 40.603 40.800 -0.085 0.000 0.981 107 D HN 0.116 nan 8.370 nan 0.000 0.464 108 R N -0.725 119.654 120.500 -0.203 0.000 2.317 108 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 108 R C 1.355 177.367 176.300 -0.479 0.000 0.914 108 R CA 0.025 55.962 56.100 -0.272 0.000 1.060 108 R CB 0.481 30.662 30.300 -0.200 0.000 1.015 108 R HN 0.211 nan 8.270 nan 0.000 0.498 109 C N -1.008 117.993 119.300 -0.498 0.000 2.794 109 C HA 0.266 4.726 4.460 -0.000 0.000 0.443 109 C C 1.961 176.801 174.990 -0.250 0.000 1.484 109 C CA -0.215 58.506 59.018 -0.495 0.000 2.501 109 C CB -0.267 27.003 27.740 -0.783 0.000 2.715 109 C HN 0.336 nan 8.230 nan 0.000 0.570 110 L N 1.931 123.041 121.223 -0.189 0.000 2.240 110 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 110 L C 0.549 177.360 176.870 -0.099 0.000 1.106 110 L CA 0.811 55.584 54.840 -0.111 0.000 0.793 110 L CB -0.771 41.251 42.059 -0.062 0.000 0.927 110 L HN 0.492 nan 8.230 nan 0.000 0.446 111 N N 0.627 119.264 118.700 -0.105 0.000 2.420 111 N HA 0.233 4.973 4.740 -0.000 0.000 0.262 111 N C 0.897 176.355 175.510 -0.086 0.000 1.144 111 N CA 1.008 54.011 53.050 -0.078 0.000 0.952 111 N CB 0.884 39.330 38.487 -0.069 0.000 1.081 111 N HN 0.284 nan 8.380 nan 0.000 0.480 112 G N 2.758 111.515 108.800 -0.071 0.000 2.225 112 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 112 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 112 G C 0.771 175.601 174.900 -0.116 0.000 0.988 112 G CA 0.404 45.458 45.100 -0.077 0.000 0.625 112 G HN 0.582 nan 8.290 nan 0.000 0.527 113 L N 1.494 122.626 121.223 -0.152 0.000 2.042 113 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 113 L C 2.752 179.473 176.870 -0.248 0.000 1.076 113 L CA 3.145 57.823 54.840 -0.270 0.000 0.749 113 L CB -0.730 41.166 42.059 -0.272 0.000 0.893 113 L HN 0.520 nan 8.230 nan 0.000 0.432 114 R N -0.368 120.081 120.500 -0.086 0.000 2.096 114 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 114 R C 1.988 178.296 176.300 0.012 0.000 1.139 114 R CA 1.937 58.045 56.100 0.013 0.000 0.952 114 R CB -0.370 29.949 30.300 0.031 0.000 0.854 114 R HN 0.593 nan 8.270 nan 0.000 0.436 115 E N 0.105 120.291 120.200 -0.024 0.000 2.072 115 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 115 E C 1.912 178.501 176.600 -0.017 0.000 0.985 115 E CA 1.714 58.108 56.400 -0.010 0.000 0.801 115 E CB -0.888 28.803 29.700 -0.014 0.000 0.750 115 E HN 0.350 nan 8.360 nan 0.000 0.452 116 T N 1.563 116.068 114.554 -0.082 0.000 2.580 116 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 116 T C 1.758 176.464 174.700 0.009 0.000 1.063 116 T CA 1.865 63.908 62.100 -0.094 0.000 1.170 116 T CB -0.659 68.080 68.868 -0.216 0.000 0.863 116 T HN 0.114 nan 8.240 nan 0.000 0.418 117 Y N 1.367 121.674 120.300 0.011 0.000 2.139 117 Y HA -0.151 4.399 4.550 -0.000 0.000 0.282 117 Y C 3.074 178.984 175.900 0.016 0.000 1.179 117 Y CA 0.513 58.623 58.100 0.016 0.000 1.161 117 Y CB -1.311 37.161 38.460 0.020 0.000 0.970 117 Y HN 0.171 nan 8.280 nan 0.000 0.511 118 S N -0.580 115.217 115.700 0.162 0.000 2.356 118 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 118 S C 2.363 177.007 174.600 0.074 0.000 1.032 118 S CA 1.205 59.463 58.200 0.097 0.000 1.005 118 S CB -0.576 62.663 63.200 0.064 0.000 0.867 118 S HN 0.491 nan 8.310 nan 0.000 0.449 119 A N 0.915 123.772 122.820 0.062 0.000 1.902 119 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 119 A C 2.119 179.737 177.584 0.055 0.000 1.181 119 A CA 1.390 53.454 52.037 0.046 0.000 0.623 119 A CB -0.687 18.331 19.000 0.031 0.000 0.818 119 A HN 0.553 nan 8.150 nan 0.000 0.443 120 L N -1.722 119.550 121.223 0.081 0.000 2.240 120 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 120 L C 1.810 178.722 176.870 0.070 0.000 1.106 120 L CA 0.789 55.678 54.840 0.082 0.000 0.793 120 L CB -0.236 41.897 42.059 0.122 0.000 0.927 120 L HN 0.613 nan 8.230 nan 0.000 0.446 121 G N -0.343 108.500 108.800 0.073 0.000 2.131 121 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.223 121 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.223 121 G C 0.247 175.168 174.900 0.034 0.000 0.990 121 G CA 0.094 45.224 45.100 0.049 0.000 0.671 121 G HN 0.229 nan 8.290 nan 0.000 0.521 122 T N 3.245 117.825 114.554 0.044 0.000 2.814 122 T HA 0.476 4.826 4.350 -0.000 0.000 0.297 122 T C -1.844 172.790 174.700 -0.110 0.000 0.956 122 T CA -0.358 61.701 62.100 -0.068 0.000 1.123 122 T CB 1.766 70.511 68.868 -0.205 0.000 0.902 122 T HN 0.220 nan 8.240 nan 0.000 0.528 123 P HA 0.181 nan 4.420 nan 0.000 0.273 123 P C 1.216 178.434 177.300 -0.135 0.000 1.428 123 P CA -0.237 62.816 63.100 -0.078 0.000 0.995 123 P CB 0.450 32.126 31.700 -0.041 0.000 1.286 124 G N 4.101 112.840 108.800 -0.102 0.000 2.505 124 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 124 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 124 G C 1.657 176.544 174.900 -0.022 0.000 1.145 124 G CA 1.277 46.346 45.100 -0.053 0.000 0.761 124 G HN 0.530 nan 8.290 nan 0.000 0.571 125 S N 0.445 116.141 115.700 -0.006 0.000 2.387 125 S HA -0.148 4.322 4.470 -0.000 0.000 0.230 125 S C 2.424 177.016 174.600 -0.013 0.000 1.035 125 S CA 1.961 60.161 58.200 0.002 0.000 1.014 125 S CB -0.562 62.640 63.200 0.004 0.000 0.836 125 S HN 0.272 nan 8.310 nan 0.000 0.466 126 S N 1.518 117.199 115.700 -0.033 0.000 2.356 126 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 126 S C 2.017 176.587 174.600 -0.049 0.000 1.032 126 S CA 1.342 59.521 58.200 -0.036 0.000 1.005 126 S CB -0.763 62.418 63.200 -0.032 0.000 0.867 126 S HN 0.467 nan 8.310 nan 0.000 0.449 127 V N 2.300 122.162 119.914 -0.087 0.000 2.324 127 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 127 V C 2.648 178.744 176.094 0.004 0.000 1.060 127 V CA 1.848 64.109 62.300 -0.065 0.000 1.042 127 V CB -1.360 30.396 31.823 -0.111 0.000 0.650 127 V HN 0.558 nan 8.190 nan 0.000 0.450 128 A N -0.302 122.529 122.820 0.018 0.000 1.940 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 128 A C 2.401 179.998 177.584 0.021 0.000 1.176 128 A CA 2.118 54.179 52.037 0.040 0.000 0.631 128 A CB -0.699 18.326 19.000 0.041 0.000 0.814 128 A HN 0.358 nan 8.150 nan 0.000 0.446 129 V N -0.059 119.853 119.914 -0.004 0.000 2.343 129 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 129 V C 2.823 178.895 176.094 -0.037 0.000 1.051 129 V CA 1.957 64.244 62.300 -0.022 0.000 1.036 129 V CB -1.542 30.263 31.823 -0.030 0.000 0.654 129 V HN 0.616 nan 8.190 nan 0.000 0.451 130 G N 0.024 108.797 108.800 -0.045 0.000 2.480 130 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 130 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 130 G C 1.696 176.587 174.900 -0.014 0.000 1.200 130 G CA 1.358 46.422 45.100 -0.061 0.000 0.782 130 G HN 0.355 nan 8.290 nan 0.000 0.554 131 V N 1.794 121.733 119.914 0.042 0.000 2.250 131 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 131 V C 3.179 179.308 176.094 0.058 0.000 1.060 131 V CA 2.306 64.677 62.300 0.119 0.000 1.030 131 V CB -1.287 30.634 31.823 0.162 0.000 0.643 131 V HN 0.480 nan 8.190 nan 0.000 0.445 132 G N -0.515 108.292 108.800 0.012 0.000 2.440 132 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 132 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 132 G C 1.654 176.488 174.900 -0.110 0.000 1.154 132 G CA 1.105 46.178 45.100 -0.045 0.000 0.767 132 G HN 0.506 nan 8.290 nan 0.000 0.552 133 K N -0.456 119.888 120.400 -0.093 0.000 2.057 133 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 133 K C 2.659 179.170 176.600 -0.149 0.000 1.049 133 K CA 1.208 57.428 56.287 -0.111 0.000 0.931 133 K CB -0.246 32.196 32.500 -0.097 0.000 0.714 133 K HN 0.270 nan 8.250 nan 0.000 0.440 134 M N 1.020 120.537 119.600 -0.137 0.000 2.149 134 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 134 M C 2.328 178.345 176.300 -0.471 0.000 1.064 134 M CA 1.488 56.691 55.300 -0.162 0.000 1.102 134 M CB -0.138 32.475 32.600 0.021 0.000 1.369 134 M HN 0.058 nan 8.290 nan 0.000 0.408 135 K N 0.582 120.549 120.400 -0.721 0.000 2.057 135 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 135 K C 1.602 177.841 176.600 -0.601 0.000 1.049 135 K CA 1.623 57.173 56.287 -1.228 0.000 0.931 135 K CB -0.041 32.021 32.500 -0.730 0.000 0.714 135 K HN 0.423 nan 8.250 nan 0.000 0.440 136 E N -0.186 119.812 120.200 -0.337 0.000 2.047 136 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 136 E C 1.956 178.458 176.600 -0.163 0.000 0.987 136 E CA 1.029 57.309 56.400 -0.199 0.000 0.799 136 E CB -0.088 29.532 29.700 -0.134 0.000 0.752 136 E HN 0.413 nan 8.360 nan 0.000 0.449 137 A N 1.379 124.104 122.820 -0.158 0.000 1.902 137 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 137 A C 2.342 179.874 177.584 -0.088 0.000 1.181 137 A CA 1.679 53.656 52.037 -0.100 0.000 0.623 137 A CB -0.638 18.313 19.000 -0.081 0.000 0.818 137 A HN 0.306 nan 8.150 nan 0.000 0.443 138 A N -0.038 122.701 122.820 -0.135 0.000 1.851 138 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 138 A C 2.194 179.761 177.584 -0.029 0.000 1.195 138 A CA 1.586 53.592 52.037 -0.052 0.000 0.622 138 A CB -0.781 18.191 19.000 -0.046 0.000 0.831 138 A HN 0.466 nan 8.150 nan 0.000 0.444 139 L N -0.768 120.407 121.223 -0.080 0.000 2.012 139 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 139 L C 3.135 179.993 176.870 -0.020 0.000 1.073 139 L CA 1.256 56.077 54.840 -0.032 0.000 0.748 139 L CB -0.648 41.376 42.059 -0.059 0.000 0.891 139 L HN 0.479 nan 8.230 nan 0.000 0.431 140 A N -0.041 122.757 122.820 -0.038 0.000 1.948 140 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 140 A C 2.192 179.771 177.584 -0.009 0.000 1.177 140 A CA 1.797 53.820 52.037 -0.024 0.000 0.636 140 A CB -0.682 18.298 19.000 -0.032 0.000 0.815 140 A HN 0.409 nan 8.150 nan 0.000 0.449 141 I N -0.486 120.082 120.570 -0.004 0.000 2.353 141 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 141 I C 2.485 178.615 176.117 0.021 0.000 1.119 141 I CA 1.293 62.598 61.300 0.010 0.000 1.417 141 I CB 0.031 38.040 38.000 0.015 0.000 1.078 141 I HN 0.335 nan 8.210 nan 0.000 0.421 142 V N -0.557 119.375 119.914 0.030 0.000 2.591 142 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 142 V C 1.815 177.926 176.094 0.029 0.000 1.053 142 V CA 1.672 63.997 62.300 0.040 0.000 1.068 142 V CB -0.607 31.253 31.823 0.063 0.000 0.689 142 V HN 0.381 nan 8.190 nan 0.000 0.462 143 N N 0.968 119.680 118.700 0.019 0.000 2.494 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 143 N C 0.467 175.983 175.510 0.009 0.000 1.076 143 N CA 0.904 53.962 53.050 0.013 0.000 0.908 143 N CB -0.501 37.990 38.487 0.006 0.000 0.967 143 N HN 0.730 nan 8.380 nan 0.000 0.449 144 D N 1.478 121.883 120.400 0.009 0.000 2.472 144 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 144 D C -1.554 174.752 176.300 0.009 0.000 1.174 144 D CA -1.185 52.819 54.000 0.007 0.000 0.883 144 D CB 1.149 41.953 40.800 0.007 0.000 1.149 144 D HN 0.070 nan 8.370 nan 0.000 0.488 145 P HA 0.110 nan 4.420 nan 0.000 0.229 145 P C -0.252 177.053 177.300 0.008 0.000 1.160 145 P CA 0.099 63.203 63.100 0.008 0.000 0.777 145 P CB 0.087 31.790 31.700 0.005 0.000 0.814 146 A N 0.612 123.436 122.820 0.007 0.000 2.561 146 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 146 A C 1.567 179.157 177.584 0.010 0.000 1.055 146 A CA 0.651 52.693 52.037 0.008 0.000 0.756 146 A CB -1.268 17.736 19.000 0.007 0.000 0.986 146 A HN 0.368 nan 8.150 nan 0.000 0.505 147 G N 0.691 109.497 108.800 0.009 0.000 2.296 147 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.282 147 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.282 147 G C -0.001 174.907 174.900 0.013 0.000 1.014 147 G CA 0.996 46.102 45.100 0.011 0.000 0.812 147 G HN 1.246 nan 8.290 nan 0.000 0.508 148 I N -1.039 119.538 120.570 0.013 0.000 2.994 148 I HA 0.442 4.612 4.170 -0.000 0.000 0.306 148 I C 0.319 176.443 176.117 0.013 0.000 1.195 148 I CA -0.905 60.404 61.300 0.015 0.000 1.001 148 I CB 1.833 39.844 38.000 0.017 0.000 1.244 148 I HN -0.010 nan 8.210 nan 0.000 0.437 149 T N 6.001 120.563 114.554 0.013 0.000 2.817 149 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 149 T C -2.315 172.392 174.700 0.011 0.000 0.958 149 T CA -0.421 61.686 62.100 0.012 0.000 1.157 149 T CB -0.032 68.843 68.868 0.012 0.000 0.898 149 T HN 0.290 nan 8.240 nan 0.000 0.536 150 P HA 0.492 nan 4.420 nan 0.000 0.269 150 P C 0.223 177.528 177.300 0.009 0.000 1.209 150 P CA -0.015 63.090 63.100 0.009 0.000 0.776 150 P CB 0.605 32.309 31.700 0.007 0.000 0.876 151 G N 0.552 109.357 108.800 0.009 0.000 2.349 151 G HA2 0.354 4.314 3.960 -0.000 0.000 0.294 151 G HA3 0.354 4.314 3.960 -0.000 0.000 0.294 151 G C -2.059 172.845 174.900 0.008 0.000 1.380 151 G CA -0.660 44.445 45.100 0.008 0.000 0.811 151 G HN 0.523 nan 8.290 nan 0.000 0.519 152 D N -1.317 119.088 120.400 0.007 0.000 2.249 152 D HA 0.531 5.171 4.640 -0.000 0.000 0.246 152 D C 0.540 176.845 176.300 0.009 0.000 1.114 152 D CA -0.326 53.678 54.000 0.006 0.000 0.854 152 D CB 1.074 41.876 40.800 0.004 0.000 1.132 152 D HN 0.365 nan 8.370 nan 0.000 0.461 153 C N 2.852 122.158 119.300 0.010 0.000 3.115 153 C HA 0.139 4.599 4.460 -0.000 0.000 0.277 153 C C 2.130 177.128 174.990 0.013 0.000 1.460 153 C CA 0.137 59.163 59.018 0.015 0.000 1.789 153 C CB -1.475 26.277 27.740 0.020 0.000 2.674 153 C HN 0.791 nan 8.230 nan 0.000 0.582 154 S N 1.854 117.558 115.700 0.007 0.000 2.368 154 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 154 S C 2.035 176.635 174.600 0.000 0.000 1.029 154 S CA 1.452 59.654 58.200 0.003 0.000 0.988 154 S CB -0.343 62.856 63.200 -0.000 0.000 0.838 154 S HN 0.590 nan 8.310 nan 0.000 0.462 155 A N 1.887 124.705 122.820 -0.002 0.000 1.902 155 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 155 A C 2.270 179.849 177.584 -0.008 0.000 1.181 155 A CA 1.647 53.678 52.037 -0.009 0.000 0.623 155 A CB -1.002 17.992 19.000 -0.011 0.000 0.818 155 A HN 0.545 nan 8.150 nan 0.000 0.443 156 L N -0.182 121.044 121.223 0.006 0.000 2.017 156 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 156 L C 2.737 179.628 176.870 0.034 0.000 1.073 156 L CA 2.252 57.106 54.840 0.023 0.000 0.745 156 L CB -0.784 41.295 42.059 0.034 0.000 0.894 156 L HN 0.356 nan 8.230 nan 0.000 0.432 157 A N -1.777 121.062 122.820 0.031 0.000 1.986 157 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 157 A C 2.540 180.137 177.584 0.022 0.000 1.171 157 A CA 2.138 54.198 52.037 0.037 0.000 0.640 157 A CB -1.053 17.961 19.000 0.023 0.000 0.811 157 A HN 0.548 nan 8.150 nan 0.000 0.451 158 S N -1.141 114.556 115.700 -0.004 0.000 2.371 158 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 158 S C 2.013 176.571 174.600 -0.071 0.000 1.029 158 S CA 1.325 59.508 58.200 -0.027 0.000 0.978 158 S CB -0.313 62.869 63.200 -0.030 0.000 0.833 158 S HN 0.680 nan 8.310 nan 0.000 0.466 159 E N 0.442 120.588 120.200 -0.089 0.000 2.058 159 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 159 E C 1.962 178.396 176.600 -0.278 0.000 0.997 159 E CA 1.680 57.949 56.400 -0.218 0.000 0.801 159 E CB -0.263 29.363 29.700 -0.124 0.000 0.746 159 E HN 0.616 nan 8.360 nan 0.000 0.450 160 I N 0.860 121.431 120.570 0.003 0.000 2.179 160 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 160 I C 2.644 178.914 176.117 0.255 0.000 1.088 160 I CA 0.990 62.411 61.300 0.202 0.000 1.357 160 I CB -0.439 37.720 38.000 0.265 0.000 1.051 160 I HN 0.172 nan 8.210 nan 0.000 0.409 161 A N 1.176 124.091 122.820 0.160 0.000 1.948 161 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 161 A C 2.449 180.107 177.584 0.124 0.000 1.177 161 A CA 2.098 54.233 52.037 0.164 0.000 0.636 161 A CB -1.530 17.502 19.000 0.054 0.000 0.815 161 A HN 0.487 nan 8.150 nan 0.000 0.449 162 G N -1.392 107.378 108.800 -0.050 0.000 2.446 162 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 162 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 162 G C 1.429 176.297 174.900 -0.053 0.000 1.168 162 G CA 1.321 46.342 45.100 -0.131 0.000 0.771 162 G HN 0.546 nan 8.290 nan 0.000 0.551 163 Y N -0.067 120.263 120.300 0.050 0.000 2.200 163 Y HA 0.086 4.636 4.550 -0.000 0.000 0.290 163 Y C 2.547 178.413 175.900 -0.057 0.000 1.137 163 Y CA 0.357 58.438 58.100 -0.032 0.000 1.163 163 Y CB -0.898 37.498 38.460 -0.108 0.000 0.988 163 Y HN 0.160 nan 8.280 nan 0.000 0.518 164 F N 0.663 120.715 119.950 0.171 0.000 2.069 164 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 164 F C 2.190 178.032 175.800 0.071 0.000 1.113 164 F CA 1.794 59.855 58.000 0.101 0.000 1.214 164 F CB -0.715 38.324 39.000 0.066 0.000 0.978 164 F HN 0.019 nan 8.300 nan 0.000 0.474 165 D N 0.059 120.610 120.400 0.251 0.000 2.133 165 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 165 D C 2.342 178.707 176.300 0.108 0.000 0.997 165 D CA 1.514 55.598 54.000 0.139 0.000 0.840 165 D CB -0.456 40.397 40.800 0.087 0.000 0.947 165 D HN 0.381 nan 8.370 nan 0.000 0.452 166 R N 0.941 121.503 120.500 0.104 0.000 2.115 166 R HA 0.121 4.461 4.340 -0.000 0.000 0.226 166 R C 2.158 178.506 176.300 0.081 0.000 1.100 166 R CA 1.180 57.330 56.100 0.084 0.000 0.980 166 R CB -0.483 29.866 30.300 0.082 0.000 0.875 166 R HN 0.064 nan 8.270 nan 0.000 0.445 167 A N 2.119 124.994 122.820 0.092 0.000 1.883 167 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 167 A C 2.592 180.236 177.584 0.100 0.000 1.186 167 A CA 1.948 54.034 52.037 0.082 0.000 0.624 167 A CB -0.805 18.242 19.000 0.077 0.000 0.822 167 A HN 0.526 nan 8.150 nan 0.000 0.444 168 A N -0.172 122.719 122.820 0.118 0.000 1.883 168 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 168 A C 2.543 180.175 177.584 0.081 0.000 1.186 168 A CA 2.349 54.447 52.037 0.102 0.000 0.624 168 A CB -1.181 17.878 19.000 0.098 0.000 0.822 168 A HN 1.206 nan 8.150 nan 0.000 0.444 169 A N -0.292 122.570 122.820 0.071 0.000 1.948 169 A HA 0.085 4.405 4.320 -0.000 0.000 0.220 169 A C 2.433 180.050 177.584 0.056 0.000 1.177 169 A CA 2.266 54.337 52.037 0.056 0.000 0.636 169 A CB -0.884 18.145 19.000 0.049 0.000 0.815 169 A HN 1.120 nan 8.150 nan 0.000 0.449 170 A N -0.603 122.253 122.820 0.059 0.000 1.968 170 A HA 0.333 4.653 4.320 -0.000 0.000 0.217 170 A C 1.198 178.818 177.584 0.060 0.000 1.169 170 A CA 1.225 53.289 52.037 0.046 0.000 0.638 170 A CB -0.876 18.142 19.000 0.029 0.000 0.812 170 A HN 1.132 nan 8.150 nan 0.000 0.446 171 V N -2.938 117.037 119.914 0.101 0.000 2.769 171 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 171 V C -0.317 175.859 176.094 0.136 0.000 1.058 171 V CA -0.007 62.399 62.300 0.178 0.000 0.952 171 V CB 0.933 32.937 31.823 0.302 0.000 1.019 171 V HN 1.492 nan 8.190 nan 0.000 0.445 172 S N 0.000 115.776 115.700 0.126 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.243 58.200 0.073 0.000 1.107 172 S CB 0.000 63.236 63.200 0.060 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517