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 2uul_1_H DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNADTSNRMA 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 0.000 176.053 176.300 -0.412 0.000 1.140 1 M CA 0.000 55.076 55.300 -0.373 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 F N 1.199 121.154 119.950 0.009 0.000 2.458 2 F HA 0.708 5.235 4.527 -0.000 0.000 0.330 2 F C 0.150 175.959 175.800 0.015 0.000 1.082 2 F CA -0.222 57.789 58.000 0.018 0.000 0.995 2 F CB 1.247 40.257 39.000 0.017 0.000 1.170 2 F HN 0.770 nan 8.300 nan 0.000 0.478 3 D N 0.576 121.120 120.400 0.239 0.000 2.385 3 D HA 0.480 5.120 4.640 -0.000 0.000 0.254 3 D C 0.911 177.236 176.300 0.041 0.000 1.053 3 D CA -0.585 53.483 54.000 0.114 0.000 0.992 3 D CB 0.914 41.775 40.800 0.101 0.000 1.145 3 D HN 0.546 nan 8.370 nan 0.000 0.523 4 A N -0.147 122.588 122.820 -0.142 0.000 1.997 4 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 4 A C 1.764 179.222 177.584 -0.210 0.000 1.172 4 A CA 1.340 53.238 52.037 -0.231 0.000 0.645 4 A CB -0.995 17.772 19.000 -0.388 0.000 0.813 4 A HN 0.530 nan 8.150 nan 0.000 0.454 5 F N -0.653 119.304 119.950 0.012 0.000 2.074 5 F HA -0.022 4.505 4.527 -0.000 0.000 0.290 5 F C 2.791 178.589 175.800 -0.004 0.000 1.118 5 F CA 1.553 59.553 58.000 -0.000 0.000 1.199 5 F CB -1.367 37.636 39.000 0.005 0.000 1.012 5 F HN 0.059 nan 8.300 nan 0.000 0.472 6 T N 0.067 114.794 114.554 0.288 0.000 2.737 6 T HA -0.278 4.072 4.350 -0.000 0.000 0.269 6 T C 2.016 176.728 174.700 0.021 0.000 1.040 6 T CA 1.899 64.117 62.100 0.198 0.000 1.142 6 T CB -0.281 68.760 68.868 0.288 0.000 0.861 6 T HN -0.022 nan 8.240 nan 0.000 0.456 7 K N 1.141 121.503 120.400 -0.063 0.000 2.074 7 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 7 K C 1.946 178.359 176.600 -0.311 0.000 1.048 7 K CA 1.528 57.574 56.287 -0.402 0.000 0.926 7 K CB -0.857 31.524 32.500 -0.197 0.000 0.713 7 K HN 0.270 nan 8.250 nan 0.000 0.444 8 V N 0.821 120.662 119.914 -0.122 0.000 2.270 8 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 8 V C 2.426 178.478 176.094 -0.070 0.000 1.043 8 V CA 1.885 64.139 62.300 -0.076 0.000 1.014 8 V CB -1.215 30.603 31.823 -0.008 0.000 0.645 8 V HN 0.478 nan 8.190 nan 0.000 0.447 9 A N 0.500 123.304 122.820 -0.027 0.000 1.873 9 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 9 A C 2.487 180.040 177.584 -0.052 0.000 1.193 9 A CA 2.719 54.746 52.037 -0.016 0.000 0.629 9 A CB -1.118 17.896 19.000 0.023 0.000 0.826 9 A HN 0.644 nan 8.150 nan 0.000 0.447 10 A N -0.930 121.821 122.820 -0.115 0.000 1.903 10 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 10 A C 2.119 179.630 177.584 -0.123 0.000 1.191 10 A CA 2.133 54.086 52.037 -0.140 0.000 0.638 10 A CB -0.675 18.089 19.000 -0.395 0.000 0.823 10 A HN 0.699 nan 8.150 nan 0.000 0.451 11 Q N -1.179 118.529 119.800 -0.153 0.000 2.187 11 Q HA 0.116 4.456 4.340 -0.000 0.000 0.199 11 Q C 2.354 178.321 176.000 -0.056 0.000 0.957 11 Q CA 0.988 56.731 55.803 -0.100 0.000 0.857 11 Q CB -0.292 28.383 28.738 -0.105 0.000 0.929 11 Q HN 0.701 nan 8.270 nan 0.000 0.453 12 A N 0.998 123.789 122.820 -0.049 0.000 1.930 12 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 12 A C 1.666 179.239 177.584 -0.017 0.000 1.175 12 A CA 1.780 53.801 52.037 -0.027 0.000 0.627 12 A CB -0.440 18.547 19.000 -0.020 0.000 0.815 12 A HN 0.354 nan 8.150 nan 0.000 0.443 13 D N -0.656 119.734 120.400 -0.016 0.000 2.123 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 13 D C 2.136 178.435 176.300 -0.002 0.000 0.976 13 D CA 2.112 56.109 54.000 -0.004 0.000 0.831 13 D CB -0.155 40.648 40.800 0.006 0.000 0.974 13 D HN 0.446 nan 8.370 nan 0.000 0.469 14 T N -2.087 112.464 114.554 -0.006 0.000 2.962 14 T HA -0.079 4.271 4.350 -0.000 0.000 0.270 14 T C 1.784 176.482 174.700 -0.004 0.000 1.088 14 T CA 0.622 62.721 62.100 -0.002 0.000 1.127 14 T CB -0.258 68.610 68.868 -0.001 0.000 0.883 14 T HN 0.109 nan 8.240 nan 0.000 0.493 15 R N 0.398 120.893 120.500 -0.008 0.000 2.300 15 R HA 0.302 4.642 4.340 -0.000 0.000 0.199 15 R C 1.851 178.148 176.300 -0.004 0.000 0.920 15 R CA 0.398 56.494 56.100 -0.007 0.000 1.046 15 R CB -0.045 30.250 30.300 -0.010 0.000 0.984 15 R HN 0.550 nan 8.270 nan 0.000 0.493 16 G N 1.951 110.749 108.800 -0.003 0.000 2.160 16 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 16 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 16 G C -0.241 174.658 174.900 -0.003 0.000 1.008 16 G CA 0.352 45.450 45.100 -0.002 0.000 0.724 16 G HN 0.380 nan 8.290 nan 0.000 0.514 17 E N -0.446 119.751 120.200 -0.005 0.000 2.222 17 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 17 E C 1.020 177.617 176.600 -0.005 0.000 0.963 17 E CA -0.917 55.480 56.400 -0.005 0.000 0.837 17 E CB 0.776 30.473 29.700 -0.006 0.000 1.183 17 E HN 0.335 nan 8.360 nan 0.000 0.403 18 M N 1.126 120.723 119.600 -0.005 0.000 2.291 18 M HA 0.281 4.761 4.480 -0.000 0.000 0.324 18 M C -0.224 176.074 176.300 -0.004 0.000 1.148 18 M CA -0.916 54.381 55.300 -0.005 0.000 1.104 18 M CB 0.700 33.297 32.600 -0.005 0.000 1.483 18 M HN 0.193 nan 8.290 nan 0.000 0.467 19 V N 1.526 121.439 119.914 -0.003 0.000 2.655 19 V HA 0.051 4.171 4.120 -0.000 0.000 0.300 19 V C 0.841 176.935 176.094 -0.000 0.000 1.044 19 V CA -0.455 61.845 62.300 -0.001 0.000 1.095 19 V CB 0.610 32.437 31.823 0.006 0.000 0.952 19 V HN 1.036 nan 8.190 nan 0.000 0.485 20 S N 3.779 119.478 115.700 -0.000 0.000 2.585 20 S HA 0.205 4.675 4.470 -0.000 0.000 0.273 20 S C 1.226 175.827 174.600 0.002 0.000 1.339 20 S CA -0.248 57.952 58.200 -0.000 0.000 1.028 20 S CB 1.454 64.653 63.200 -0.002 0.000 0.906 20 S HN 0.769 nan 8.310 nan 0.000 0.528 21 V N 1.809 121.724 119.914 0.001 0.000 2.278 21 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 21 V C 2.978 179.074 176.094 0.005 0.000 1.062 21 V CA 2.188 64.490 62.300 0.003 0.000 1.038 21 V CB -2.423 29.400 31.823 0.001 0.000 0.646 21 V HN 1.067 nan 8.190 nan 0.000 0.447 22 A N 1.252 124.074 122.820 0.003 0.000 1.896 22 A HA -0.371 3.949 4.320 -0.000 0.000 0.220 22 A C 2.281 179.869 177.584 0.006 0.000 1.206 22 A CA 2.848 54.887 52.037 0.003 0.000 0.647 22 A CB -0.793 18.208 19.000 0.001 0.000 0.828 22 A HN 0.794 nan 8.150 nan 0.000 0.455 23 Q N -0.684 119.120 119.800 0.007 0.000 2.230 23 Q HA 0.052 4.392 4.340 -0.000 0.000 0.202 23 Q C 1.989 178.004 176.000 0.024 0.000 0.963 23 Q CA 1.223 57.033 55.803 0.011 0.000 0.866 23 Q CB -0.350 28.393 28.738 0.008 0.000 0.931 23 Q HN 0.730 nan 8.270 nan 0.000 0.452 24 I N 1.549 122.132 120.570 0.022 0.000 2.315 24 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 24 I C 1.407 177.544 176.117 0.032 0.000 1.117 24 I CA 0.988 62.306 61.300 0.030 0.000 1.404 24 I CB -0.257 37.753 38.000 0.017 0.000 1.071 24 I HN 0.149 nan 8.210 nan 0.000 0.419 25 D N 1.301 121.714 120.400 0.022 0.000 2.117 25 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 25 D C 2.295 178.608 176.300 0.022 0.000 0.987 25 D CA 1.526 55.538 54.000 0.019 0.000 0.829 25 D CB -0.208 40.599 40.800 0.012 0.000 0.961 25 D HN 0.301 nan 8.370 nan 0.000 0.460 26 A N 0.655 123.486 122.820 0.018 0.000 1.917 26 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 26 A C 2.363 179.960 177.584 0.022 0.000 1.182 26 A CA 1.120 53.165 52.037 0.014 0.000 0.633 26 A CB -0.824 18.180 19.000 0.006 0.000 0.819 26 A HN 0.238 nan 8.150 nan 0.000 0.448 27 L N -1.234 120.018 121.223 0.048 0.000 2.156 27 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 27 L C 2.794 179.727 176.870 0.105 0.000 1.095 27 L CA 1.132 56.026 54.840 0.089 0.000 0.770 27 L CB -0.259 41.908 42.059 0.179 0.000 0.914 27 L HN 0.400 nan 8.230 nan 0.000 0.439 28 S N -0.853 114.893 115.700 0.076 0.000 2.402 28 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 28 S C 1.884 176.512 174.600 0.046 0.000 1.021 28 S CA 1.270 59.508 58.200 0.063 0.000 0.974 28 S CB 0.017 63.240 63.200 0.038 0.000 0.800 28 S HN 0.430 nan 8.310 nan 0.000 0.484 29 Q N -0.045 119.774 119.800 0.031 0.000 2.061 29 Q HA 0.001 4.341 4.340 -0.000 0.000 0.195 29 Q C 2.256 178.263 176.000 0.011 0.000 0.967 29 Q CA 0.800 56.613 55.803 0.017 0.000 0.829 29 Q CB -0.326 28.417 28.738 0.009 0.000 0.900 29 Q HN 0.449 nan 8.270 nan 0.000 0.450 30 M N 0.802 120.403 119.600 0.001 0.000 2.146 30 M HA -0.186 4.294 4.480 -0.000 0.000 0.256 30 M C 1.846 178.141 176.300 -0.009 0.000 1.075 30 M CA 1.376 56.661 55.300 -0.024 0.000 1.082 30 M CB -0.471 32.090 32.600 -0.066 0.000 1.355 30 M HN 0.182 nan 8.290 nan 0.000 0.402 31 V N 0.750 120.687 119.914 0.039 0.000 2.343 31 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 31 V C 2.734 178.849 176.094 0.035 0.000 1.051 31 V CA 1.844 64.184 62.300 0.067 0.000 1.036 31 V CB -1.521 30.374 31.823 0.119 0.000 0.654 31 V HN 0.643 nan 8.190 nan 0.000 0.451 32 A N -0.198 122.638 122.820 0.026 0.000 2.019 32 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 32 A C 1.946 179.536 177.584 0.011 0.000 1.164 32 A CA 1.501 53.548 52.037 0.017 0.000 0.644 32 A CB -0.332 18.677 19.000 0.015 0.000 0.805 32 A HN 0.677 nan 8.150 nan 0.000 0.449 33 E N -0.017 120.186 120.200 0.005 0.000 2.437 33 E HA 0.303 4.653 4.350 -0.000 0.000 0.189 33 E C 1.766 178.364 176.600 -0.003 0.000 1.054 33 E CA 0.279 56.679 56.400 0.001 0.000 0.874 33 E CB -0.132 29.567 29.700 -0.003 0.000 1.011 33 E HN 0.567 nan 8.360 nan 0.000 0.474 34 A N 2.557 125.374 122.820 -0.004 0.000 1.923 34 A HA -0.385 3.935 4.320 -0.000 0.000 0.222 34 A C 1.907 179.488 177.584 -0.005 0.000 1.258 34 A CA 2.422 54.452 52.037 -0.013 0.000 0.670 34 A CB -0.950 18.050 19.000 0.000 0.000 0.834 34 A HN 0.349 nan 8.150 nan 0.000 0.470 35 N N -0.847 117.857 118.700 0.008 0.000 2.084 35 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 35 N C 1.816 177.339 175.510 0.021 0.000 1.030 35 N CA 1.517 54.577 53.050 0.016 0.000 0.849 35 N CB -0.183 38.314 38.487 0.018 0.000 1.012 35 N HN 0.566 nan 8.380 nan 0.000 0.423 36 K N 0.989 121.400 120.400 0.018 0.000 2.009 36 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 36 K C 2.128 178.746 176.600 0.031 0.000 1.049 36 K CA 1.022 57.323 56.287 0.022 0.000 0.929 36 K CB -0.226 32.284 32.500 0.016 0.000 0.714 36 K HN 0.164 nan 8.250 nan 0.000 0.440 37 R N 1.438 121.952 120.500 0.023 0.000 2.113 37 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 37 R C 2.282 178.618 176.300 0.060 0.000 1.142 37 R CA 1.651 57.771 56.100 0.034 0.000 0.953 37 R CB -0.422 29.877 30.300 -0.002 0.000 0.860 37 R HN 0.154 nan 8.270 nan 0.000 0.438 38 L N 0.555 121.808 121.223 0.050 0.000 2.017 38 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 38 L C 2.244 179.170 176.870 0.092 0.000 1.073 38 L CA 1.425 56.320 54.840 0.091 0.000 0.745 38 L CB -0.705 41.402 42.059 0.081 0.000 0.894 38 L HN 0.293 nan 8.230 nan 0.000 0.432 39 D N 0.491 120.931 120.400 0.065 0.000 2.133 39 D HA -0.263 4.377 4.640 -0.000 0.000 0.192 39 D C 2.177 178.518 176.300 0.068 0.000 1.001 39 D CA 1.836 55.871 54.000 0.059 0.000 0.844 39 D CB -0.041 40.785 40.800 0.044 0.000 0.944 39 D HN 0.384 nan 8.370 nan 0.000 0.447 40 A N 0.851 123.715 122.820 0.074 0.000 1.873 40 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 40 A C 2.651 180.297 177.584 0.103 0.000 1.193 40 A CA 1.714 53.804 52.037 0.087 0.000 0.629 40 A CB -0.932 18.125 19.000 0.094 0.000 0.826 40 A HN 0.170 nan 8.150 nan 0.000 0.447 41 V N 0.769 120.757 119.914 0.125 0.000 2.295 41 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 41 V C 2.485 178.634 176.094 0.093 0.000 1.049 41 V CA 2.432 64.812 62.300 0.133 0.000 1.024 41 V CB -1.038 30.916 31.823 0.218 0.000 0.648 41 V HN 0.798 nan 8.190 nan 0.000 0.447 42 N N 0.137 118.890 118.700 0.088 0.000 2.188 42 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 42 N C 1.925 177.463 175.510 0.048 0.000 1.018 42 N CA 1.535 54.622 53.050 0.062 0.000 0.858 42 N CB -0.184 38.339 38.487 0.060 0.000 0.989 42 N HN 0.332 nan 8.380 nan 0.000 0.426 43 R N -0.259 120.272 120.500 0.052 0.000 2.073 43 R HA 0.053 4.393 4.340 -0.000 0.000 0.234 43 R C 2.170 178.498 176.300 0.047 0.000 1.134 43 R CA 1.495 57.621 56.100 0.045 0.000 0.952 43 R CB -0.292 30.035 30.300 0.045 0.000 0.850 43 R HN 0.305 nan 8.270 nan 0.000 0.433 44 I N -0.423 120.185 120.570 0.062 0.000 2.133 44 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 44 I C 2.121 178.262 176.117 0.041 0.000 1.074 44 I CA 1.505 62.846 61.300 0.069 0.000 1.342 44 I CB -0.483 37.583 38.000 0.110 0.000 1.053 44 I HN 0.189 nan 8.210 nan 0.000 0.404 45 T N 0.870 115.439 114.554 0.026 0.000 2.653 45 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 45 T C 1.819 176.521 174.700 0.005 0.000 1.035 45 T CA 1.742 63.842 62.100 0.000 0.000 1.154 45 T CB -0.415 68.449 68.868 -0.008 0.000 0.862 45 T HN 0.508 nan 8.240 nan 0.000 0.441 46 A N 0.710 123.539 122.820 0.015 0.000 2.239 46 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 46 A C 1.556 179.147 177.584 0.012 0.000 1.171 46 A CA 0.948 52.992 52.037 0.013 0.000 0.768 46 A CB -0.363 18.647 19.000 0.017 0.000 0.790 46 A HN 0.585 nan 8.150 nan 0.000 0.478 47 N N -1.585 117.124 118.700 0.015 0.000 2.299 47 N HA 0.369 5.109 4.740 -0.000 0.000 0.246 47 N C 1.230 176.748 175.510 0.014 0.000 1.254 47 N CA 0.444 53.503 53.050 0.014 0.000 0.879 47 N CB 0.574 39.072 38.487 0.017 0.000 1.214 47 N HN 0.286 nan 8.380 nan 0.000 0.510 48 A N 0.621 123.447 122.820 0.009 0.000 1.873 48 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 48 A C 2.232 179.821 177.584 0.009 0.000 1.193 48 A CA 2.365 54.407 52.037 0.007 0.000 0.629 48 A CB -0.826 18.167 19.000 -0.012 0.000 0.826 48 A HN 0.406 nan 8.150 nan 0.000 0.447 49 S N -0.943 114.760 115.700 0.006 0.000 2.406 49 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 49 S C 1.825 176.431 174.600 0.010 0.000 1.020 49 S CA 1.681 59.886 58.200 0.009 0.000 0.965 49 S CB -1.144 62.061 63.200 0.008 0.000 0.798 49 S HN 0.567 nan 8.310 nan 0.000 0.488 50 T N 2.945 117.504 114.554 0.008 0.000 2.674 50 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 50 T C 1.967 176.668 174.700 0.002 0.000 1.039 50 T CA 1.458 63.562 62.100 0.005 0.000 1.150 50 T CB -0.898 67.972 68.868 0.003 0.000 0.864 50 T HN 0.275 nan 8.240 nan 0.000 0.427 51 V N 1.486 121.404 119.914 0.005 0.000 2.250 51 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 51 V C 2.698 178.792 176.094 0.001 0.000 1.060 51 V CA 1.756 64.058 62.300 0.004 0.000 1.030 51 V CB -1.017 30.822 31.823 0.028 0.000 0.643 51 V HN 0.325 nan 8.190 nan 0.000 0.445 52 V N 0.648 120.568 119.914 0.011 0.000 2.229 52 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 52 V C 2.762 178.854 176.094 -0.002 0.000 1.042 52 V CA 2.339 64.645 62.300 0.010 0.000 1.000 52 V CB -1.000 30.835 31.823 0.021 0.000 0.637 52 V HN 0.755 nan 8.190 nan 0.000 0.446 53 S N 1.131 116.837 115.700 0.011 0.000 2.359 53 S HA -0.316 4.154 4.470 -0.000 0.000 0.223 53 S C 1.871 176.473 174.600 0.002 0.000 1.039 53 S CA 2.124 60.337 58.200 0.021 0.000 1.042 53 S CB -0.882 62.335 63.200 0.029 0.000 0.915 53 S HN 0.582 nan 8.310 nan 0.000 0.439 54 N N 2.822 121.517 118.700 -0.008 0.000 2.061 54 N HA -0.028 4.712 4.740 -0.000 0.000 0.193 54 N C 2.081 177.559 175.510 -0.055 0.000 1.030 54 N CA 1.759 54.795 53.050 -0.022 0.000 0.856 54 N CB -1.251 37.224 38.487 -0.021 0.000 1.023 54 N HN 0.663 nan 8.380 nan 0.000 0.424 55 A N 0.872 123.651 122.820 -0.068 0.000 1.877 55 A HA -0.011 4.308 4.320 -0.000 0.000 0.216 55 A C 2.381 179.847 177.584 -0.197 0.000 1.186 55 A CA 2.168 54.140 52.037 -0.109 0.000 0.620 55 A CB -0.994 17.954 19.000 -0.088 0.000 0.822 55 A HN 0.340 nan 8.150 nan 0.000 0.443 56 A N -0.253 122.442 122.820 -0.209 0.000 1.883 56 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 56 A C 2.266 179.499 177.584 -0.584 0.000 1.186 56 A CA 1.938 53.701 52.037 -0.455 0.000 0.624 56 A CB -0.532 18.382 19.000 -0.145 0.000 0.822 56 A HN 0.596 nan 8.150 nan 0.000 0.444 57 R N -0.367 120.049 120.500 -0.140 0.000 2.073 57 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 57 R C 2.314 178.586 176.300 -0.047 0.000 1.134 57 R CA 1.578 57.695 56.100 0.028 0.000 0.952 57 R CB -0.499 29.836 30.300 0.060 0.000 0.850 57 R HN 0.407 nan 8.270 nan 0.000 0.433 58 A N 1.417 124.177 122.820 -0.099 0.000 1.892 58 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 58 A C 2.092 179.601 177.584 -0.126 0.000 1.188 58 A CA 1.604 53.590 52.037 -0.086 0.000 0.631 58 A CB -0.784 18.166 19.000 -0.084 0.000 0.822 58 A HN 0.436 nan 8.150 nan 0.000 0.447 59 L N -1.331 119.731 121.223 -0.268 0.000 2.042 59 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 59 L C 2.127 178.886 176.870 -0.186 0.000 1.076 59 L CA 2.082 56.740 54.840 -0.303 0.000 0.749 59 L CB -0.779 40.972 42.059 -0.514 0.000 0.893 59 L HN 0.337 nan 8.230 nan 0.000 0.432 60 F N -0.075 119.868 119.950 -0.012 0.000 2.206 60 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 60 F C 2.562 178.356 175.800 -0.011 0.000 1.090 60 F CA 0.742 58.735 58.000 -0.012 0.000 1.323 60 F CB -1.671 37.323 39.000 -0.010 0.000 1.028 60 F HN 0.172 nan 8.300 nan 0.000 0.492 61 A N -0.069 122.843 122.820 0.154 0.000 1.908 61 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 61 A C 2.189 179.804 177.584 0.051 0.000 1.181 61 A CA 2.033 54.118 52.037 0.080 0.000 0.627 61 A CB -0.957 18.071 19.000 0.046 0.000 0.818 61 A HN 0.415 nan 8.150 nan 0.000 0.445 62 E N -0.943 119.274 120.200 0.028 0.000 2.204 62 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 62 E C 0.370 176.985 176.600 0.024 0.000 0.989 62 E CA 0.815 57.221 56.400 0.010 0.000 0.824 62 E CB 0.051 29.739 29.700 -0.019 0.000 0.756 62 E HN 0.696 nan 8.360 nan 0.000 0.477 63 Q N -0.757 119.074 119.800 0.053 0.000 3.429 63 Q HA 0.146 4.486 4.340 -0.000 0.000 0.237 63 Q C -2.276 173.774 176.000 0.084 0.000 0.932 63 Q CA -1.386 54.450 55.803 0.056 0.000 0.731 63 Q CB 1.718 30.486 28.738 0.049 0.000 1.383 63 Q HN 0.114 nan 8.270 nan 0.000 0.446 64 P HA -0.181 nan 4.420 nan 0.000 0.229 64 P C 1.302 178.621 177.300 0.032 0.000 1.160 64 P CA 0.793 63.926 63.100 0.055 0.000 0.777 64 P CB 0.302 32.023 31.700 0.034 0.000 0.814 65 Q N 0.038 119.855 119.800 0.029 0.000 2.364 65 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 65 Q C 1.806 177.814 176.000 0.013 0.000 0.977 65 Q CA 1.277 57.089 55.803 0.015 0.000 0.885 65 Q CB -1.391 27.355 28.738 0.013 0.000 0.941 65 Q HN 0.312 nan 8.270 nan 0.000 0.464 66 L N 0.734 121.980 121.223 0.037 0.000 2.156 66 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 66 L C 2.423 179.277 176.870 -0.027 0.000 1.095 66 L CA 1.196 56.060 54.840 0.040 0.000 0.770 66 L CB -0.199 41.948 42.059 0.147 0.000 0.914 66 L HN 0.308 nan 8.230 nan 0.000 0.439 67 I N -3.907 116.625 120.570 -0.064 0.000 4.070 67 I HA 0.310 4.480 4.170 -0.000 0.000 0.328 67 I C 1.207 177.269 176.117 -0.091 0.000 1.298 67 I CA -0.410 60.801 61.300 -0.149 0.000 1.173 67 I CB -0.165 37.669 38.000 -0.277 0.000 1.051 67 I HN -0.075 nan 8.210 nan 0.000 0.409 68 A N 2.966 125.757 122.820 -0.049 0.000 2.561 68 A HA 0.271 4.591 4.320 -0.000 0.000 0.234 68 A C -2.251 175.312 177.584 -0.035 0.000 1.055 68 A CA -0.594 51.422 52.037 -0.034 0.000 0.756 68 A CB -0.900 18.090 19.000 -0.018 0.000 0.986 68 A HN 0.169 nan 8.150 nan 0.000 0.505 69 P HA 0.259 nan 4.420 nan 0.000 0.264 69 P C 1.126 178.414 177.300 -0.020 0.000 1.193 69 P CA 1.804 64.887 63.100 -0.028 0.000 0.763 69 P CB 0.676 32.363 31.700 -0.022 0.000 0.810 70 G N 1.894 110.683 108.800 -0.019 0.000 2.284 70 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.230 70 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.230 70 G C 0.662 175.555 174.900 -0.012 0.000 1.021 70 G CA -0.137 44.956 45.100 -0.013 0.000 0.619 70 G HN 0.884 nan 8.290 nan 0.000 0.510 71 G N -0.415 108.375 108.800 -0.016 0.000 2.606 71 G HA2 0.411 4.371 3.960 -0.000 0.000 0.252 71 G HA3 0.411 4.371 3.960 -0.000 0.000 0.252 71 G C 0.784 175.675 174.900 -0.016 0.000 1.206 71 G CA 0.520 45.612 45.100 -0.013 0.000 0.861 71 G HN 0.354 nan 8.290 nan 0.000 0.561 72 N N 0.117 118.812 118.700 -0.008 0.000 2.453 72 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 72 N C 1.788 177.292 175.510 -0.009 0.000 1.041 72 N CA 0.739 53.786 53.050 -0.004 0.000 0.900 72 N CB 0.032 38.517 38.487 -0.004 0.000 0.961 72 N HN 0.444 nan 8.380 nan 0.000 0.443 73 A N 0.106 122.908 122.820 -0.029 0.000 2.465 73 A HA 0.089 4.409 4.320 -0.000 0.000 0.255 73 A C 0.092 177.602 177.584 -0.123 0.000 1.274 73 A CA -0.399 51.594 52.037 -0.074 0.000 0.920 73 A CB 0.101 19.032 19.000 -0.115 0.000 1.033 73 A HN 0.294 nan 8.150 nan 0.000 0.516 74 D N 0.496 120.846 120.400 -0.084 0.000 2.362 74 D HA 0.377 5.017 4.640 -0.000 0.000 0.242 74 D C 0.310 176.573 176.300 -0.060 0.000 1.132 74 D CA 1.801 55.755 54.000 -0.077 0.000 0.907 74 D CB 0.344 41.113 40.800 -0.051 0.000 1.195 74 D HN 0.451 nan 8.370 nan 0.000 0.429 75 T N 1.120 115.639 114.554 -0.057 0.000 0.544 75 T HA -0.153 4.197 4.350 -0.000 0.000 0.774 75 T C 0.829 175.505 174.700 -0.040 0.000 0.992 75 T CA 0.458 62.534 62.100 -0.039 0.000 4.075 75 T CB -1.290 67.564 68.868 -0.024 0.000 2.302 75 T HN 0.390 nan 8.240 nan 0.000 0.398 76 S N 3.730 119.411 115.700 -0.033 0.000 2.359 76 S HA -0.190 4.279 4.470 -0.000 0.000 0.223 76 S C 1.854 176.446 174.600 -0.014 0.000 1.039 76 S CA 1.829 60.013 58.200 -0.026 0.000 1.042 76 S CB -0.791 62.398 63.200 -0.018 0.000 0.915 76 S HN 0.970 nan 8.310 nan 0.000 0.439 77 N N 1.206 119.902 118.700 -0.007 0.000 2.161 77 N HA -0.254 4.486 4.740 -0.000 0.000 0.199 77 N C 1.677 177.192 175.510 0.007 0.000 0.990 77 N CA 2.152 55.203 53.050 0.002 0.000 0.902 77 N CB -0.166 38.322 38.487 0.002 0.000 1.074 77 N HN 0.401 nan 8.380 nan 0.000 0.556 78 R N -1.256 119.244 120.500 0.000 0.000 2.066 78 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 78 R C 2.195 178.500 176.300 0.008 0.000 1.122 78 R CA 1.158 57.264 56.100 0.009 0.000 0.974 78 R CB -0.460 29.841 30.300 0.001 0.000 0.871 78 R HN 0.309 nan 8.270 nan 0.000 0.435 79 M N 1.712 121.297 119.600 -0.026 0.000 2.088 79 M HA -0.218 4.262 4.480 -0.000 0.000 0.256 79 M C 2.186 178.500 176.300 0.024 0.000 1.071 79 M CA 2.031 57.308 55.300 -0.039 0.000 1.097 79 M CB -0.620 31.922 32.600 -0.096 0.000 1.315 79 M HN 0.166 nan 8.290 nan 0.000 0.406 80 A N -0.250 122.580 122.820 0.018 0.000 1.859 80 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 80 A C 2.446 180.061 177.584 0.051 0.000 1.198 80 A CA 3.023 55.080 52.037 0.034 0.000 0.629 80 A CB -1.745 17.269 19.000 0.022 0.000 0.830 80 A HN 0.766 nan 8.150 nan 0.000 0.446 81 A N -1.317 121.533 122.820 0.050 0.000 1.948 81 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 81 A C 2.441 180.081 177.584 0.092 0.000 1.177 81 A CA 2.053 54.129 52.037 0.066 0.000 0.636 81 A CB -1.446 17.593 19.000 0.064 0.000 0.815 81 A HN 0.923 nan 8.150 nan 0.000 0.449 82 C N -0.693 118.666 119.300 0.098 0.000 2.476 82 C HA 0.048 4.508 4.460 -0.000 0.000 0.278 82 C C 2.596 177.667 174.990 0.136 0.000 1.274 82 C CA 0.929 60.024 59.018 0.128 0.000 1.713 82 C CB -1.555 26.285 27.740 0.167 0.000 2.039 82 C HN 0.596 nan 8.230 nan 0.000 0.484 83 L N 0.707 122.014 121.223 0.140 0.000 1.997 83 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 83 L C 3.059 179.979 176.870 0.082 0.000 1.074 83 L CA 2.176 57.084 54.840 0.113 0.000 0.763 83 L CB -0.968 41.153 42.059 0.103 0.000 0.890 83 L HN 0.395 nan 8.230 nan 0.000 0.434 84 R N 0.143 120.688 120.500 0.076 0.000 2.117 84 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 84 R C 1.752 178.098 176.300 0.077 0.000 1.143 84 R CA 2.171 58.309 56.100 0.064 0.000 0.968 84 R CB -0.245 30.090 30.300 0.058 0.000 0.863 84 R HN 0.414 nan 8.270 nan 0.000 0.444 85 D N -0.277 120.185 120.400 0.104 0.000 2.123 85 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 85 D C 2.003 178.371 176.300 0.112 0.000 0.976 85 D CA 0.926 55.004 54.000 0.130 0.000 0.831 85 D CB -0.085 40.838 40.800 0.205 0.000 0.974 85 D HN 0.137 nan 8.370 nan 0.000 0.469 86 M N 0.494 120.150 119.600 0.093 0.000 2.065 86 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 86 M C 2.172 178.510 176.300 0.063 0.000 1.069 86 M CA 1.364 56.708 55.300 0.073 0.000 1.110 86 M CB -0.940 31.689 32.600 0.049 0.000 1.328 86 M HN 0.148 nan 8.290 nan 0.000 0.405 87 E N 0.613 120.841 120.200 0.046 0.000 2.051 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 87 E C 2.068 178.662 176.600 -0.010 0.000 0.991 87 E CA 1.126 57.536 56.400 0.016 0.000 0.799 87 E CB -0.055 29.651 29.700 0.011 0.000 0.748 87 E HN 0.451 nan 8.360 nan 0.000 0.449 88 I N 0.909 121.492 120.570 0.022 0.000 2.091 88 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 88 I C 2.526 178.697 176.117 0.090 0.000 1.061 88 I CA 1.319 62.649 61.300 0.049 0.000 1.317 88 I CB -0.294 37.785 38.000 0.131 0.000 1.031 88 I HN 0.197 nan 8.210 nan 0.000 0.401 89 I N -0.089 120.542 120.570 0.101 0.000 2.194 89 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 89 I C 2.465 178.584 176.117 0.004 0.000 1.093 89 I CA 1.298 62.649 61.300 0.085 0.000 1.355 89 I CB -0.355 37.702 38.000 0.094 0.000 1.046 89 I HN 0.261 nan 8.210 nan 0.000 0.413 90 L N 0.906 122.130 121.223 0.001 0.000 1.989 90 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 90 L C 2.665 179.420 176.870 -0.191 0.000 1.071 90 L CA 1.884 56.695 54.840 -0.049 0.000 0.749 90 L CB -0.673 41.406 42.059 0.033 0.000 0.890 90 L HN 0.106 nan 8.230 nan 0.000 0.431 91 R N -1.888 118.456 120.500 -0.260 0.000 2.112 91 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 91 R C 2.354 178.141 176.300 -0.855 0.000 1.137 91 R CA 2.442 58.205 56.100 -0.562 0.000 0.944 91 R CB -0.690 29.241 30.300 -0.615 0.000 0.857 91 R HN 0.420 nan 8.270 nan 0.000 0.435 92 Y N -0.046 119.959 120.300 -0.491 0.000 2.165 92 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 92 Y C 2.384 178.108 175.900 -0.294 0.000 1.155 92 Y CA 1.475 59.360 58.100 -0.358 0.000 1.164 92 Y CB -0.534 37.841 38.460 -0.142 0.000 0.978 92 Y HN -0.087 nan 8.280 nan 0.000 0.513 93 V N -0.067 119.732 119.914 -0.192 0.000 2.282 93 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 93 V C 2.553 178.513 176.094 -0.224 0.000 1.057 93 V CA 2.554 64.674 62.300 -0.301 0.000 1.032 93 V CB -1.391 30.050 31.823 -0.637 0.000 0.645 93 V HN 0.687 nan 8.190 nan 0.000 0.447 94 T N -2.138 112.281 114.554 -0.225 0.000 2.788 94 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 94 T C 1.839 176.558 174.700 0.031 0.000 1.044 94 T CA 1.815 63.858 62.100 -0.094 0.000 1.139 94 T CB -0.568 68.233 68.868 -0.110 0.000 0.867 94 T HN 0.400 nan 8.240 nan 0.000 0.454 95 Y N 2.469 122.714 120.300 -0.092 0.000 2.114 95 Y HA 0.077 4.627 4.550 -0.000 0.000 0.282 95 Y C 3.213 179.099 175.900 -0.024 0.000 1.165 95 Y CA 0.135 58.201 58.100 -0.056 0.000 1.148 95 Y CB -1.631 36.786 38.460 -0.072 0.000 0.972 95 Y HN 0.376 nan 8.280 nan 0.000 0.504 96 A N 0.073 122.893 122.820 -0.000 0.000 1.869 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 96 A C 2.572 180.024 177.584 -0.220 0.000 1.203 96 A CA 2.685 54.519 52.037 -0.339 0.000 0.638 96 A CB -1.361 17.076 19.000 -0.939 0.000 0.831 96 A HN 0.234 nan 8.150 nan 0.000 0.450 97 V N -1.201 118.706 119.914 -0.011 0.000 2.219 97 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 97 V C 2.273 178.484 176.094 0.195 0.000 1.053 97 V CA 2.440 64.892 62.300 0.252 0.000 1.009 97 V CB -1.114 30.858 31.823 0.249 0.000 0.636 97 V HN 0.625 nan 8.190 nan 0.000 0.445 98 F N 1.154 121.142 119.950 0.063 0.000 2.085 98 F HA -0.339 4.188 4.527 -0.000 0.000 0.299 98 F C 2.109 177.925 175.800 0.027 0.000 1.096 98 F CA 2.179 60.211 58.000 0.052 0.000 1.227 98 F CB -0.253 38.787 39.000 0.068 0.000 0.983 98 F HN 0.114 nan 8.300 nan 0.000 0.482 99 A N -0.623 122.284 122.820 0.144 0.000 2.195 99 A HA 0.353 4.673 4.320 -0.000 0.000 0.210 99 A C 1.690 179.244 177.584 -0.049 0.000 1.165 99 A CA 0.679 52.732 52.037 0.027 0.000 0.806 99 A CB -1.112 17.961 19.000 0.121 0.000 0.847 99 A HN 1.011 nan 8.150 nan 0.000 0.482 100 G N -0.576 108.223 108.800 -0.002 0.000 2.249 100 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 100 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 100 G C -0.279 174.660 174.900 0.066 0.000 1.036 100 G CA 0.722 45.841 45.100 0.032 0.000 0.824 100 G HN 0.727 nan 8.290 nan 0.000 0.504 101 D N -2.179 118.255 120.400 0.057 0.000 2.931 101 D HA 0.623 5.263 4.640 -0.000 0.000 0.215 101 D C 0.805 177.089 176.300 -0.027 0.000 1.297 101 D CA 0.398 54.441 54.000 0.073 0.000 0.892 101 D CB 0.571 41.429 40.800 0.097 0.000 1.642 101 D HN 0.477 nan 8.370 nan 0.000 0.560 102 A N 2.109 124.950 122.820 0.035 0.000 2.172 102 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 102 A C 1.995 179.558 177.584 -0.035 0.000 1.154 102 A CA 1.632 53.632 52.037 -0.062 0.000 0.701 102 A CB -0.626 18.458 19.000 0.140 0.000 0.789 102 A HN 0.582 nan 8.150 nan 0.000 0.465 103 S N 0.672 116.389 115.700 0.029 0.000 2.359 103 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 103 S C 2.140 176.723 174.600 -0.029 0.000 1.035 103 S CA 1.417 59.629 58.200 0.020 0.000 1.018 103 S CB -0.989 62.249 63.200 0.064 0.000 0.876 103 S HN 1.034 nan 8.310 nan 0.000 0.448 104 A N 1.814 124.626 122.820 -0.012 0.000 1.940 104 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 104 A C 2.281 179.888 177.584 0.039 0.000 1.190 104 A CA 2.002 54.065 52.037 0.044 0.000 0.647 104 A CB -0.942 18.132 19.000 0.124 0.000 0.821 104 A HN 0.578 nan 8.150 nan 0.000 0.457 105 L N -0.829 120.386 121.223 -0.012 0.000 2.049 105 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 105 L C 2.257 179.054 176.870 -0.122 0.000 1.074 105 L CA 2.114 56.913 54.840 -0.067 0.000 0.749 105 L CB -0.666 41.340 42.059 -0.088 0.000 0.907 105 L HN 0.311 nan 8.230 nan 0.000 0.439 106 E N 0.291 120.447 120.200 -0.074 0.000 2.070 106 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 106 E C 1.870 178.414 176.600 -0.094 0.000 1.004 106 E CA 1.716 58.079 56.400 -0.061 0.000 0.805 106 E CB -0.353 29.337 29.700 -0.017 0.000 0.744 106 E HN 0.587 nan 8.360 nan 0.000 0.451 107 D N -0.120 120.218 120.400 -0.103 0.000 2.110 107 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 107 D C 1.744 177.948 176.300 -0.159 0.000 0.975 107 D CA 0.881 54.814 54.000 -0.113 0.000 0.839 107 D CB -0.160 40.576 40.800 -0.107 0.000 0.996 107 D HN 0.102 nan 8.370 nan 0.000 0.464 108 R N -0.786 119.578 120.500 -0.228 0.000 2.334 108 R HA 0.229 4.569 4.340 -0.000 0.000 0.216 108 R C 1.159 177.143 176.300 -0.526 0.000 0.905 108 R CA -0.009 55.909 56.100 -0.303 0.000 1.064 108 R CB 0.524 30.695 30.300 -0.215 0.000 1.046 108 R HN 0.219 nan 8.270 nan 0.000 0.508 109 C N -1.354 117.648 119.300 -0.496 0.000 3.108 109 C HA 0.244 4.704 4.460 -0.000 0.000 0.459 109 C C 1.852 176.687 174.990 -0.258 0.000 1.439 109 C CA -0.213 58.503 59.018 -0.504 0.000 2.376 109 C CB -0.254 27.014 27.740 -0.788 0.000 2.844 109 C HN 0.348 nan 8.230 nan 0.000 0.516 110 L N 2.135 123.244 121.223 -0.190 0.000 2.156 110 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 110 L C 0.676 177.486 176.870 -0.100 0.000 1.095 110 L CA 0.920 55.695 54.840 -0.109 0.000 0.770 110 L CB -0.812 41.212 42.059 -0.060 0.000 0.914 110 L HN 0.504 nan 8.230 nan 0.000 0.439 111 N N 0.770 119.404 118.700 -0.110 0.000 2.475 111 N HA 0.163 4.903 4.740 -0.000 0.000 0.267 111 N C 0.983 176.438 175.510 -0.092 0.000 1.169 111 N CA 1.035 54.035 53.050 -0.084 0.000 0.947 111 N CB 0.904 39.343 38.487 -0.080 0.000 1.061 111 N HN 0.287 nan 8.380 nan 0.000 0.466 112 G N 2.651 111.407 108.800 -0.074 0.000 2.189 112 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 112 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 112 G C 0.757 175.587 174.900 -0.117 0.000 0.975 112 G CA 0.562 45.615 45.100 -0.079 0.000 0.644 112 G HN 0.596 nan 8.290 nan 0.000 0.537 113 L N 0.983 122.116 121.223 -0.149 0.000 2.056 113 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 113 L C 2.743 179.476 176.870 -0.229 0.000 1.078 113 L CA 2.868 57.550 54.840 -0.263 0.000 0.749 113 L CB -0.608 41.293 42.059 -0.263 0.000 0.901 113 L HN 0.441 nan 8.230 nan 0.000 0.433 114 R N -0.231 120.226 120.500 -0.072 0.000 2.103 114 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 114 R C 1.936 178.252 176.300 0.027 0.000 1.142 114 R CA 1.968 58.085 56.100 0.029 0.000 0.960 114 R CB -0.340 29.983 30.300 0.038 0.000 0.858 114 R HN 0.633 nan 8.270 nan 0.000 0.439 115 E N -0.546 119.643 120.200 -0.019 0.000 2.216 115 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 115 E C 1.718 178.306 176.600 -0.020 0.000 0.988 115 E CA 1.232 57.627 56.400 -0.007 0.000 0.834 115 E CB -0.405 29.288 29.700 -0.013 0.000 0.772 115 E HN 0.295 nan 8.360 nan 0.000 0.479 116 T N 1.245 115.748 114.554 -0.086 0.000 2.708 116 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 116 T C 1.558 176.250 174.700 -0.012 0.000 1.037 116 T CA 1.474 63.512 62.100 -0.102 0.000 1.146 116 T CB -0.406 68.336 68.868 -0.209 0.000 0.865 116 T HN 0.126 nan 8.240 nan 0.000 0.435 117 Y N 1.429 121.733 120.300 0.006 0.000 2.070 117 Y HA -0.117 4.433 4.550 -0.000 0.000 0.280 117 Y C 3.088 178.994 175.900 0.010 0.000 1.148 117 Y CA 0.533 58.639 58.100 0.011 0.000 1.125 117 Y CB -1.339 37.129 38.460 0.013 0.000 0.975 117 Y HN 0.162 nan 8.280 nan 0.000 0.492 118 S N -0.260 115.542 115.700 0.170 0.000 2.368 118 S HA -0.302 4.168 4.470 -0.000 0.000 0.226 118 S C 2.325 176.966 174.600 0.070 0.000 1.044 118 S CA 1.704 59.961 58.200 0.095 0.000 1.062 118 S CB -0.696 62.543 63.200 0.065 0.000 0.931 118 S HN 0.480 nan 8.310 nan 0.000 0.440 119 A N 0.693 123.547 122.820 0.057 0.000 1.933 119 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 119 A C 2.197 179.809 177.584 0.048 0.000 1.175 119 A CA 1.381 53.442 52.037 0.040 0.000 0.628 119 A CB -0.626 18.388 19.000 0.023 0.000 0.814 119 A HN 0.587 nan 8.150 nan 0.000 0.444 120 L N -1.721 119.546 121.223 0.073 0.000 2.313 120 L HA 0.131 4.471 4.340 -0.000 0.000 0.214 120 L C 1.785 178.695 176.870 0.066 0.000 1.119 120 L CA 0.739 55.625 54.840 0.076 0.000 0.809 120 L CB -0.170 41.957 42.059 0.114 0.000 0.933 120 L HN 0.599 nan 8.230 nan 0.000 0.449 121 G N -0.202 108.640 108.800 0.070 0.000 2.132 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 121 G C 0.264 175.183 174.900 0.032 0.000 0.989 121 G CA 0.146 45.273 45.100 0.046 0.000 0.676 121 G HN 0.233 nan 8.290 nan 0.000 0.522 122 T N 3.364 117.946 114.554 0.047 0.000 2.851 122 T HA 0.482 4.832 4.350 -0.000 0.000 0.298 122 T C -1.816 172.823 174.700 -0.102 0.000 0.977 122 T CA -0.307 61.762 62.100 -0.051 0.000 1.126 122 T CB 1.737 70.528 68.868 -0.128 0.000 0.916 122 T HN 0.239 nan 8.240 nan 0.000 0.529 123 P HA 0.201 nan 4.420 nan 0.000 0.280 123 P C 1.005 178.212 177.300 -0.155 0.000 1.300 123 P CA -0.241 62.805 63.100 -0.090 0.000 0.785 123 P CB 0.924 32.591 31.700 -0.056 0.000 0.874 124 G N 3.648 112.387 108.800 -0.101 0.000 2.404 124 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 124 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 124 G C 1.555 176.418 174.900 -0.061 0.000 1.174 124 G CA 0.897 45.943 45.100 -0.090 0.000 0.780 124 G HN 0.542 nan 8.290 nan 0.000 0.537 125 S N 0.779 116.461 115.700 -0.031 0.000 2.420 125 S HA -0.132 4.338 4.470 -0.000 0.000 0.237 125 S C 2.371 176.951 174.600 -0.033 0.000 1.023 125 S CA 1.811 60.000 58.200 -0.018 0.000 0.991 125 S CB -0.352 62.842 63.200 -0.010 0.000 0.792 125 S HN 0.256 nan 8.310 nan 0.000 0.488 126 S N 1.263 116.930 115.700 -0.056 0.000 2.371 126 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 126 S C 2.000 176.553 174.600 -0.079 0.000 1.029 126 S CA 0.968 59.131 58.200 -0.062 0.000 0.978 126 S CB -0.522 62.644 63.200 -0.056 0.000 0.833 126 S HN 0.421 nan 8.310 nan 0.000 0.466 127 V N 2.455 122.301 119.914 -0.115 0.000 2.287 127 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 127 V C 2.716 178.796 176.094 -0.022 0.000 1.053 127 V CA 1.758 64.000 62.300 -0.097 0.000 1.027 127 V CB -1.339 30.381 31.823 -0.171 0.000 0.646 127 V HN 0.528 nan 8.190 nan 0.000 0.447 128 A N -0.058 122.759 122.820 -0.005 0.000 1.884 128 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 128 A C 2.420 180.006 177.584 0.003 0.000 1.197 128 A CA 2.587 54.637 52.037 0.021 0.000 0.637 128 A CB -1.016 17.997 19.000 0.022 0.000 0.827 128 A HN 0.326 nan 8.150 nan 0.000 0.450 129 V N -0.069 119.832 119.914 -0.022 0.000 2.250 129 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 129 V C 2.849 178.909 176.094 -0.056 0.000 1.060 129 V CA 2.338 64.615 62.300 -0.039 0.000 1.030 129 V CB -1.665 30.129 31.823 -0.050 0.000 0.643 129 V HN 0.684 nan 8.190 nan 0.000 0.445 130 G N -0.495 108.262 108.800 -0.072 0.000 2.513 130 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 130 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 130 G C 1.672 176.553 174.900 -0.030 0.000 1.160 130 G CA 1.421 46.470 45.100 -0.085 0.000 0.767 130 G HN 0.395 nan 8.290 nan 0.000 0.571 131 V N 1.525 121.452 119.914 0.022 0.000 2.295 131 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 131 V C 3.180 179.307 176.094 0.056 0.000 1.049 131 V CA 2.074 64.435 62.300 0.101 0.000 1.024 131 V CB -1.146 30.767 31.823 0.149 0.000 0.648 131 V HN 0.465 nan 8.190 nan 0.000 0.447 132 G N -0.446 108.359 108.800 0.009 0.000 2.442 132 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 132 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 132 G C 1.681 176.512 174.900 -0.115 0.000 1.141 132 G CA 1.015 46.088 45.100 -0.046 0.000 0.763 132 G HN 0.480 nan 8.290 nan 0.000 0.554 133 K N -0.557 119.784 120.400 -0.099 0.000 2.057 133 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 133 K C 2.648 179.156 176.600 -0.154 0.000 1.050 133 K CA 1.009 57.227 56.287 -0.115 0.000 0.935 133 K CB -0.198 32.242 32.500 -0.100 0.000 0.715 133 K HN 0.273 nan 8.250 nan 0.000 0.439 134 M N 0.944 120.457 119.600 -0.143 0.000 2.159 134 M HA -0.194 4.286 4.480 -0.000 0.000 0.263 134 M C 2.292 178.281 176.300 -0.518 0.000 1.063 134 M CA 1.460 56.660 55.300 -0.167 0.000 1.110 134 M CB -0.132 32.488 32.600 0.034 0.000 1.374 134 M HN 0.036 nan 8.290 nan 0.000 0.411 135 K N 0.727 120.617 120.400 -0.849 0.000 2.009 135 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 135 K C 1.726 177.954 176.600 -0.620 0.000 1.049 135 K CA 1.749 57.222 56.287 -1.357 0.000 0.929 135 K CB -0.186 31.841 32.500 -0.788 0.000 0.714 135 K HN 0.397 nan 8.250 nan 0.000 0.440 136 E N -0.269 119.722 120.200 -0.348 0.000 2.038 136 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 136 E C 1.953 178.451 176.600 -0.170 0.000 1.000 136 E CA 1.347 57.625 56.400 -0.203 0.000 0.803 136 E CB -0.141 29.475 29.700 -0.139 0.000 0.750 136 E HN 0.458 nan 8.360 nan 0.000 0.448 137 A N 1.187 123.908 122.820 -0.165 0.000 1.902 137 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 137 A C 2.339 179.867 177.584 -0.094 0.000 1.181 137 A CA 1.718 53.691 52.037 -0.108 0.000 0.623 137 A CB -0.575 18.374 19.000 -0.085 0.000 0.818 137 A HN 0.325 nan 8.150 nan 0.000 0.443 138 A N -0.001 122.734 122.820 -0.142 0.000 1.865 138 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 138 A C 2.191 179.756 177.584 -0.033 0.000 1.191 138 A CA 1.555 53.562 52.037 -0.049 0.000 0.623 138 A CB -0.737 18.268 19.000 0.008 0.000 0.826 138 A HN 0.468 nan 8.150 nan 0.000 0.444 139 L N -0.780 120.387 121.223 -0.093 0.000 1.990 139 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 139 L C 3.174 180.027 176.870 -0.027 0.000 1.072 139 L CA 1.395 56.209 54.840 -0.044 0.000 0.755 139 L CB -0.793 41.222 42.059 -0.073 0.000 0.889 139 L HN 0.478 nan 8.230 nan 0.000 0.432 140 A N 0.247 123.041 122.820 -0.044 0.000 1.927 140 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 140 A C 2.189 179.765 177.584 -0.013 0.000 1.185 140 A CA 2.052 54.072 52.037 -0.029 0.000 0.639 140 A CB -0.844 18.134 19.000 -0.037 0.000 0.820 140 A HN 0.429 nan 8.150 nan 0.000 0.451 141 I N -0.280 120.284 120.570 -0.009 0.000 2.361 141 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 141 I C 2.546 178.673 176.117 0.017 0.000 1.133 141 I CA 1.601 62.904 61.300 0.006 0.000 1.413 141 I CB -0.266 37.741 38.000 0.012 0.000 1.073 141 I HN 0.408 nan 8.210 nan 0.000 0.424 142 V N 0.140 120.069 119.914 0.024 0.000 2.407 142 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 142 V C 1.864 177.971 176.094 0.021 0.000 1.041 142 V CA 1.726 64.045 62.300 0.032 0.000 1.040 142 V CB -0.626 31.227 31.823 0.051 0.000 0.671 142 V HN 0.381 nan 8.190 nan 0.000 0.455 143 N N 1.096 119.803 118.700 0.012 0.000 2.550 143 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 143 N C 0.432 175.945 175.510 0.004 0.000 1.110 143 N CA 0.920 53.974 53.050 0.006 0.000 0.912 143 N CB -0.545 37.942 38.487 -0.001 0.000 0.968 143 N HN 0.730 nan 8.380 nan 0.000 0.448 144 D N 1.621 122.024 120.400 0.005 0.000 2.434 144 D HA 0.024 4.664 4.640 -0.000 0.000 0.252 144 D C -1.556 174.748 176.300 0.006 0.000 1.185 144 D CA -1.374 52.628 54.000 0.003 0.000 0.886 144 D CB 1.192 41.994 40.800 0.003 0.000 1.148 144 D HN 0.053 nan 8.370 nan 0.000 0.483 145 P HA 0.124 nan 4.420 nan 0.000 0.231 145 P C -0.171 177.133 177.300 0.006 0.000 1.168 145 P CA 0.051 63.154 63.100 0.005 0.000 0.779 145 P CB 0.040 31.741 31.700 0.003 0.000 0.844 146 A N 0.668 123.491 122.820 0.005 0.000 2.587 146 A HA 0.340 4.660 4.320 -0.000 0.000 0.233 146 A C 1.575 179.164 177.584 0.008 0.000 1.049 146 A CA 0.796 52.837 52.037 0.006 0.000 0.754 146 A CB -1.310 17.693 19.000 0.005 0.000 0.977 146 A HN 0.399 nan 8.150 nan 0.000 0.509 147 G N 0.497 109.302 108.800 0.008 0.000 2.258 147 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.274 147 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.274 147 G C -0.023 174.884 174.900 0.011 0.000 1.021 147 G CA 0.890 45.996 45.100 0.009 0.000 0.798 147 G HN 1.277 nan 8.290 nan 0.000 0.507 148 I N -0.935 119.641 120.570 0.011 0.000 3.006 148 I HA 0.362 4.532 4.170 -0.000 0.000 0.306 148 I C 0.326 176.450 176.117 0.011 0.000 1.250 148 I CA -0.898 60.410 61.300 0.013 0.000 0.996 148 I CB 1.824 39.833 38.000 0.015 0.000 1.261 148 I HN 0.006 nan 8.210 nan 0.000 0.442 149 T N 5.971 120.532 114.554 0.012 0.000 2.867 149 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 149 T C -2.338 172.368 174.700 0.009 0.000 0.989 149 T CA -0.382 61.724 62.100 0.010 0.000 1.159 149 T CB -0.164 68.710 68.868 0.011 0.000 0.928 149 T HN 0.264 nan 8.240 nan 0.000 0.538 150 P HA 0.512 nan 4.420 nan 0.000 0.268 150 P C 0.199 177.502 177.300 0.006 0.000 1.205 150 P CA -0.082 63.022 63.100 0.006 0.000 0.771 150 P CB 0.722 32.425 31.700 0.005 0.000 0.858 151 G N 0.632 109.435 108.800 0.006 0.000 2.495 151 G HA2 0.387 4.347 3.960 -0.000 0.000 0.294 151 G HA3 0.387 4.347 3.960 -0.000 0.000 0.294 151 G C -2.048 172.854 174.900 0.004 0.000 1.397 151 G CA -0.613 44.490 45.100 0.005 0.000 0.790 151 G HN 0.513 nan 8.290 nan 0.000 0.486 152 D N -1.337 119.065 120.400 0.003 0.000 2.232 152 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 152 D C 0.482 176.783 176.300 0.002 0.000 1.093 152 D CA -0.372 53.629 54.000 0.002 0.000 0.845 152 D CB 1.189 41.989 40.800 -0.000 0.000 1.124 152 D HN 0.322 nan 8.370 nan 0.000 0.467 153 C N 2.852 122.154 119.300 0.003 0.000 2.881 153 C HA 0.143 4.603 4.460 -0.000 0.000 0.290 153 C C 2.154 177.145 174.990 0.001 0.000 1.362 153 C CA 0.178 59.199 59.018 0.005 0.000 1.757 153 C CB -1.564 26.183 27.740 0.010 0.000 2.265 153 C HN 0.805 nan 8.230 nan 0.000 0.600 154 S N 1.247 116.946 115.700 -0.003 0.000 2.428 154 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 154 S C 1.919 176.512 174.600 -0.012 0.000 1.014 154 S CA 1.359 59.555 58.200 -0.006 0.000 0.957 154 S CB -0.159 63.036 63.200 -0.007 0.000 0.784 154 S HN 0.583 nan 8.310 nan 0.000 0.499 155 A N 1.829 124.641 122.820 -0.012 0.000 1.873 155 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 155 A C 2.210 179.779 177.584 -0.026 0.000 1.186 155 A CA 1.412 53.437 52.037 -0.020 0.000 0.616 155 A CB -1.012 17.978 19.000 -0.018 0.000 0.823 155 A HN 0.517 nan 8.150 nan 0.000 0.442 156 L N 0.013 121.227 121.223 -0.014 0.000 1.989 156 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 156 L C 2.771 179.635 176.870 -0.010 0.000 1.071 156 L CA 2.302 57.137 54.840 -0.008 0.000 0.749 156 L CB -0.837 41.229 42.059 0.011 0.000 0.890 156 L HN 0.376 nan 8.230 nan 0.000 0.431 157 A N -1.972 120.847 122.820 -0.001 0.000 1.948 157 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 157 A C 2.544 180.120 177.584 -0.013 0.000 1.177 157 A CA 2.142 54.182 52.037 0.005 0.000 0.636 157 A CB -1.086 17.915 19.000 0.002 0.000 0.815 157 A HN 0.523 nan 8.150 nan 0.000 0.449 158 S N -1.125 114.555 115.700 -0.033 0.000 2.368 158 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 158 S C 2.033 176.574 174.600 -0.099 0.000 1.029 158 S CA 1.464 59.634 58.200 -0.049 0.000 0.988 158 S CB -0.289 62.884 63.200 -0.045 0.000 0.838 158 S HN 0.700 nan 8.310 nan 0.000 0.462 159 E N 0.268 120.385 120.200 -0.139 0.000 2.051 159 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 159 E C 1.973 178.299 176.600 -0.456 0.000 0.991 159 E CA 1.383 57.603 56.400 -0.301 0.000 0.799 159 E CB -0.199 29.360 29.700 -0.235 0.000 0.748 159 E HN 0.581 nan 8.360 nan 0.000 0.449 160 I N 0.898 121.364 120.570 -0.173 0.000 2.252 160 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 160 I C 2.592 178.787 176.117 0.131 0.000 1.102 160 I CA 0.914 62.219 61.300 0.010 0.000 1.385 160 I CB -0.329 37.767 38.000 0.159 0.000 1.064 160 I HN 0.173 nan 8.210 nan 0.000 0.414 161 A N 1.089 123.959 122.820 0.084 0.000 1.892 161 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 161 A C 2.459 180.096 177.584 0.089 0.000 1.188 161 A CA 2.081 54.187 52.037 0.116 0.000 0.631 161 A CB -1.592 17.424 19.000 0.028 0.000 0.822 161 A HN 0.466 nan 8.150 nan 0.000 0.447 162 G N -1.102 107.658 108.800 -0.067 0.000 2.574 162 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 162 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 162 G C 1.431 176.354 174.900 0.037 0.000 1.173 162 G CA 1.507 46.553 45.100 -0.090 0.000 0.772 162 G HN 0.529 nan 8.290 nan 0.000 0.585 163 Y N 0.049 120.383 120.300 0.055 0.000 2.145 163 Y HA 0.054 4.604 4.550 -0.000 0.000 0.286 163 Y C 2.636 178.519 175.900 -0.029 0.000 1.145 163 Y CA 0.347 58.436 58.100 -0.018 0.000 1.148 163 Y CB -1.239 37.164 38.460 -0.095 0.000 0.981 163 Y HN 0.173 nan 8.280 nan 0.000 0.507 164 F N 0.676 120.733 119.950 0.178 0.000 2.065 164 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 164 F C 2.210 178.055 175.800 0.076 0.000 1.112 164 F CA 1.922 59.983 58.000 0.102 0.000 1.212 164 F CB -0.750 38.288 39.000 0.062 0.000 0.975 164 F HN 0.019 nan 8.300 nan 0.000 0.476 165 D N -0.210 120.344 120.400 0.257 0.000 2.158 165 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 165 D C 2.346 178.717 176.300 0.118 0.000 0.995 165 D CA 1.350 55.439 54.000 0.148 0.000 0.846 165 D CB -0.330 40.529 40.800 0.097 0.000 0.941 165 D HN 0.369 nan 8.370 nan 0.000 0.456 166 R N 0.537 121.110 120.500 0.122 0.000 2.161 166 R HA 0.205 4.545 4.340 -0.000 0.000 0.213 166 R C 2.090 178.440 176.300 0.084 0.000 1.055 166 R CA 1.013 57.170 56.100 0.095 0.000 0.996 166 R CB -0.333 30.026 30.300 0.097 0.000 0.901 166 R HN 0.036 nan 8.270 nan 0.000 0.456 167 A N 2.128 125.004 122.820 0.093 0.000 1.883 167 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 167 A C 2.562 180.204 177.584 0.097 0.000 1.186 167 A CA 1.903 53.988 52.037 0.080 0.000 0.624 167 A CB -0.792 18.253 19.000 0.076 0.000 0.822 167 A HN 0.518 nan 8.150 nan 0.000 0.444 168 A N -0.158 122.731 122.820 0.115 0.000 1.858 168 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 168 A C 2.553 180.183 177.584 0.077 0.000 1.190 168 A CA 2.379 54.474 52.037 0.098 0.000 0.617 168 A CB -1.232 17.825 19.000 0.094 0.000 0.827 168 A HN 1.210 nan 8.150 nan 0.000 0.443 169 A N -0.240 122.622 122.820 0.070 0.000 1.986 169 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 169 A C 2.315 179.931 177.584 0.054 0.000 1.171 169 A CA 2.046 54.116 52.037 0.055 0.000 0.640 169 A CB -0.906 18.125 19.000 0.051 0.000 0.811 169 A HN 1.208 nan 8.150 nan 0.000 0.451 170 A N -0.508 122.346 122.820 0.058 0.000 2.239 170 A HA 0.247 4.567 4.320 -0.000 0.000 0.209 170 A C 1.482 179.106 177.584 0.067 0.000 1.171 170 A CA 1.411 53.477 52.037 0.049 0.000 0.768 170 A CB -0.626 18.394 19.000 0.035 0.000 0.790 170 A HN 1.260 nan 8.150 nan 0.000 0.478 171 V N -4.210 115.759 119.914 0.091 0.000 3.199 171 V HA 0.359 4.479 4.120 -0.000 0.000 0.331 171 V C 0.153 176.306 176.094 0.097 0.000 1.446 171 V CA 0.085 62.466 62.300 0.135 0.000 1.120 171 V CB -0.549 31.408 31.823 0.223 0.000 1.051 171 V HN 0.166 nan 8.190 nan 0.000 0.495 172 S N 0.000 115.739 115.700 0.065 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.226 58.200 0.044 0.000 1.107 172 S CB 0.000 63.220 63.200 0.034 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517