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_L DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYTSNRMA 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 0.000 176.061 176.300 -0.398 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.336 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 F N 1.168 121.122 119.950 0.006 0.000 2.458 2 F HA 0.728 5.255 4.527 0.000 0.000 0.330 2 F C 0.097 175.904 175.800 0.010 0.000 1.082 2 F CA -0.164 57.845 58.000 0.015 0.000 0.995 2 F CB 1.277 40.285 39.000 0.014 0.000 1.170 2 F HN 0.751 nan 8.300 nan 0.000 0.478 3 D N 0.339 120.874 120.400 0.225 0.000 2.326 3 D HA 0.514 5.154 4.640 -0.000 0.000 0.248 3 D C 0.803 177.119 176.300 0.027 0.000 1.001 3 D CA -0.651 53.405 54.000 0.093 0.000 0.961 3 D CB 1.065 41.909 40.800 0.075 0.000 1.183 3 D HN 0.550 nan 8.370 nan 0.000 0.502 4 A N 0.134 122.871 122.820 -0.138 0.000 1.958 4 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 4 A C 1.772 179.250 177.584 -0.177 0.000 1.178 4 A CA 1.432 53.347 52.037 -0.203 0.000 0.642 4 A CB -1.062 17.735 19.000 -0.339 0.000 0.816 4 A HN 0.541 nan 8.150 nan 0.000 0.453 5 F N -0.311 119.649 119.950 0.017 0.000 2.039 5 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 5 F C 2.817 178.618 175.800 0.003 0.000 1.130 5 F CA 1.646 59.649 58.000 0.005 0.000 1.189 5 F CB -1.466 37.539 39.000 0.009 0.000 0.983 5 F HN 0.080 nan 8.300 nan 0.000 0.471 6 T N -0.048 114.674 114.554 0.280 0.000 2.721 6 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 6 T C 2.008 176.735 174.700 0.046 0.000 1.038 6 T CA 1.920 64.140 62.100 0.201 0.000 1.145 6 T CB -0.290 68.745 68.868 0.278 0.000 0.858 6 T HN -0.015 nan 8.240 nan 0.000 0.459 7 K N 1.133 121.507 120.400 -0.043 0.000 2.032 7 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 7 K C 2.004 178.435 176.600 -0.283 0.000 1.048 7 K CA 1.460 57.526 56.287 -0.369 0.000 0.927 7 K CB -0.904 31.487 32.500 -0.181 0.000 0.712 7 K HN 0.257 nan 8.250 nan 0.000 0.441 8 V N 1.122 120.972 119.914 -0.107 0.000 2.261 8 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 8 V C 2.399 178.457 176.094 -0.060 0.000 1.047 8 V CA 2.029 64.288 62.300 -0.067 0.000 1.015 8 V CB -1.256 30.566 31.823 -0.002 0.000 0.642 8 V HN 0.472 nan 8.190 nan 0.000 0.446 9 A N 0.096 122.909 122.820 -0.010 0.000 2.042 9 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 9 A C 2.321 179.885 177.584 -0.033 0.000 1.167 9 A CA 2.352 54.389 52.037 0.000 0.000 0.649 9 A CB -0.688 18.337 19.000 0.042 0.000 0.809 9 A HN 0.647 nan 8.150 nan 0.000 0.457 10 A N -1.389 121.361 122.820 -0.116 0.000 1.970 10 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 10 A C 2.040 179.551 177.584 -0.122 0.000 1.170 10 A CA 1.406 53.355 52.037 -0.146 0.000 0.645 10 A CB -0.278 18.447 19.000 -0.458 0.000 0.816 10 A HN 0.609 nan 8.150 nan 0.000 0.447 11 Q N -0.944 118.774 119.800 -0.138 0.000 2.354 11 Q HA 0.212 4.552 4.340 -0.000 0.000 0.203 11 Q C 2.158 178.127 176.000 -0.052 0.000 0.933 11 Q CA 0.761 56.507 55.803 -0.095 0.000 0.901 11 Q CB -0.109 28.570 28.738 -0.098 0.000 1.007 11 Q HN 0.652 nan 8.270 nan 0.000 0.495 12 A N 0.808 123.602 122.820 -0.044 0.000 1.930 12 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 12 A C 1.625 179.200 177.584 -0.014 0.000 1.176 12 A CA 1.608 53.630 52.037 -0.024 0.000 0.632 12 A CB -0.311 18.679 19.000 -0.016 0.000 0.819 12 A HN 0.342 nan 8.150 nan 0.000 0.445 13 D N -0.332 120.060 120.400 -0.012 0.000 2.144 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 13 D C 2.043 178.343 176.300 -0.000 0.000 0.978 13 D CA 2.049 56.049 54.000 -0.001 0.000 0.833 13 D CB -0.148 40.658 40.800 0.009 0.000 0.961 13 D HN 0.436 nan 8.370 nan 0.000 0.470 14 T N -2.481 112.070 114.554 -0.005 0.000 3.072 14 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 14 T C 1.775 176.474 174.700 -0.003 0.000 1.127 14 T CA 0.471 62.570 62.100 -0.001 0.000 1.107 14 T CB -0.210 68.658 68.868 -0.000 0.000 0.910 14 T HN 0.098 nan 8.240 nan 0.000 0.513 15 R N 0.159 120.656 120.500 -0.006 0.000 2.312 15 R HA 0.317 4.657 4.340 -0.000 0.000 0.205 15 R C 1.868 178.166 176.300 -0.003 0.000 0.904 15 R CA 0.389 56.486 56.100 -0.005 0.000 1.052 15 R CB 0.099 30.394 30.300 -0.009 0.000 1.014 15 R HN 0.535 nan 8.270 nan 0.000 0.503 16 G N 1.880 110.679 108.800 -0.002 0.000 2.153 16 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 16 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 16 G C -0.132 174.767 174.900 -0.002 0.000 0.994 16 G CA 0.484 45.583 45.100 -0.001 0.000 0.698 16 G HN 0.378 nan 8.290 nan 0.000 0.521 17 E N -0.465 119.733 120.200 -0.003 0.000 2.232 17 E HA 0.713 5.063 4.350 -0.000 0.000 0.265 17 E C 1.009 177.607 176.600 -0.004 0.000 1.001 17 E CA -0.861 55.536 56.400 -0.004 0.000 0.870 17 E CB 0.688 30.385 29.700 -0.005 0.000 1.175 17 E HN 0.346 nan 8.360 nan 0.000 0.407 18 M N 0.997 120.595 119.600 -0.003 0.000 2.359 18 M HA 0.303 4.783 4.480 -0.000 0.000 0.322 18 M C -0.370 175.929 176.300 -0.003 0.000 1.166 18 M CA -1.024 54.274 55.300 -0.003 0.000 1.067 18 M CB 0.962 33.560 32.600 -0.004 0.000 1.523 18 M HN 0.181 nan 8.290 nan 0.000 0.467 19 V N 1.605 121.518 119.914 -0.002 0.000 2.585 19 V HA 0.055 4.175 4.120 -0.000 0.000 0.296 19 V C 0.788 176.883 176.094 0.001 0.000 1.035 19 V CA -0.505 61.795 62.300 0.001 0.000 1.084 19 V CB 0.437 32.265 31.823 0.008 0.000 0.953 19 V HN 1.024 nan 8.190 nan 0.000 0.483 20 S N 3.989 119.689 115.700 0.001 0.000 2.576 20 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 20 S C 1.324 175.926 174.600 0.003 0.000 1.339 20 S CA -0.272 57.928 58.200 0.000 0.000 1.039 20 S CB 1.381 64.580 63.200 -0.001 0.000 0.902 20 S HN 0.932 nan 8.310 nan 0.000 0.516 21 V N 1.586 121.501 119.914 0.002 0.000 2.311 21 V HA -0.317 3.803 4.120 -0.000 0.000 0.256 21 V C 2.851 178.947 176.094 0.005 0.000 1.077 21 V CA 2.333 64.635 62.300 0.003 0.000 1.067 21 V CB -2.422 29.402 31.823 0.001 0.000 0.659 21 V HN 1.069 nan 8.190 nan 0.000 0.451 22 A N 0.954 123.776 122.820 0.004 0.000 1.873 22 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 22 A C 2.274 179.862 177.584 0.007 0.000 1.193 22 A CA 2.477 54.517 52.037 0.004 0.000 0.629 22 A CB -0.664 18.337 19.000 0.002 0.000 0.826 22 A HN 0.778 nan 8.150 nan 0.000 0.447 23 Q N -0.586 119.219 119.800 0.008 0.000 2.230 23 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 23 Q C 1.972 177.988 176.000 0.026 0.000 0.963 23 Q CA 1.127 56.938 55.803 0.013 0.000 0.866 23 Q CB -0.326 28.417 28.738 0.009 0.000 0.931 23 Q HN 0.721 nan 8.270 nan 0.000 0.452 24 I N 1.520 122.104 120.570 0.023 0.000 2.286 24 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 24 I C 1.460 177.597 176.117 0.033 0.000 1.115 24 I CA 1.050 62.368 61.300 0.030 0.000 1.392 24 I CB -0.278 37.731 38.000 0.016 0.000 1.065 24 I HN 0.146 nan 8.210 nan 0.000 0.418 25 D N 1.206 121.620 120.400 0.022 0.000 2.097 25 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 25 D C 2.306 178.620 176.300 0.024 0.000 0.984 25 D CA 1.510 55.522 54.000 0.020 0.000 0.826 25 D CB -0.190 40.617 40.800 0.012 0.000 0.973 25 D HN 0.290 nan 8.370 nan 0.000 0.460 26 A N 0.610 123.443 122.820 0.021 0.000 1.948 26 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 26 A C 2.352 179.952 177.584 0.027 0.000 1.177 26 A CA 1.094 53.142 52.037 0.017 0.000 0.636 26 A CB -0.777 18.229 19.000 0.010 0.000 0.815 26 A HN 0.238 nan 8.150 nan 0.000 0.449 27 L N -1.363 119.893 121.223 0.054 0.000 2.179 27 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 27 L C 2.761 179.700 176.870 0.116 0.000 1.096 27 L CA 1.109 56.009 54.840 0.100 0.000 0.779 27 L CB -0.241 41.930 42.059 0.187 0.000 0.922 27 L HN 0.378 nan 8.230 nan 0.000 0.443 28 S N -0.825 114.924 115.700 0.082 0.000 2.423 28 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 28 S C 1.867 176.497 174.600 0.049 0.000 1.014 28 S CA 1.145 59.386 58.200 0.068 0.000 0.965 28 S CB 0.017 63.242 63.200 0.041 0.000 0.785 28 S HN 0.410 nan 8.310 nan 0.000 0.495 29 Q N 0.024 119.845 119.800 0.035 0.000 2.062 29 Q HA 0.006 4.346 4.340 -0.000 0.000 0.196 29 Q C 2.244 178.252 176.000 0.014 0.000 0.967 29 Q CA 0.860 56.674 55.803 0.020 0.000 0.832 29 Q CB -0.252 28.493 28.738 0.011 0.000 0.899 29 Q HN 0.449 nan 8.270 nan 0.000 0.442 30 M N 0.550 120.155 119.600 0.009 0.000 2.195 30 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 30 M C 1.734 178.033 176.300 -0.001 0.000 1.066 30 M CA 1.227 56.518 55.300 -0.015 0.000 1.089 30 M CB -0.245 32.323 32.600 -0.053 0.000 1.377 30 M HN 0.167 nan 8.290 nan 0.000 0.411 31 V N 0.639 120.582 119.914 0.047 0.000 2.379 31 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 31 V C 2.731 178.847 176.094 0.037 0.000 1.044 31 V CA 1.630 63.973 62.300 0.072 0.000 1.036 31 V CB -1.387 30.509 31.823 0.122 0.000 0.664 31 V HN 0.612 nan 8.190 nan 0.000 0.453 32 A N 0.080 122.917 122.820 0.028 0.000 1.940 32 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 32 A C 1.928 179.518 177.584 0.011 0.000 1.176 32 A CA 1.655 53.702 52.037 0.018 0.000 0.631 32 A CB -0.386 18.623 19.000 0.015 0.000 0.814 32 A HN 0.671 nan 8.150 nan 0.000 0.446 33 E N 0.191 120.395 120.200 0.005 0.000 2.445 33 E HA 0.259 4.609 4.350 -0.000 0.000 0.189 33 E C 1.763 178.360 176.600 -0.004 0.000 1.069 33 E CA 0.298 56.698 56.400 0.000 0.000 0.871 33 E CB -0.222 29.476 29.700 -0.003 0.000 0.991 33 E HN 0.600 nan 8.360 nan 0.000 0.481 34 A N 2.540 125.357 122.820 -0.005 0.000 1.896 34 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 34 A C 1.923 179.501 177.584 -0.011 0.000 1.206 34 A CA 2.171 54.198 52.037 -0.017 0.000 0.647 34 A CB -0.858 18.139 19.000 -0.006 0.000 0.828 34 A HN 0.331 nan 8.150 nan 0.000 0.455 35 N N -0.602 118.100 118.700 0.003 0.000 2.104 35 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 35 N C 1.792 177.312 175.510 0.016 0.000 1.024 35 N CA 1.607 54.664 53.050 0.011 0.000 0.853 35 N CB -0.192 38.303 38.487 0.014 0.000 1.008 35 N HN 0.554 nan 8.380 nan 0.000 0.424 36 K N 0.914 121.322 120.400 0.013 0.000 2.009 36 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 36 K C 2.145 178.761 176.600 0.027 0.000 1.049 36 K CA 0.940 57.238 56.287 0.019 0.000 0.929 36 K CB -0.202 32.306 32.500 0.013 0.000 0.714 36 K HN 0.161 nan 8.250 nan 0.000 0.440 37 R N 1.458 121.969 120.500 0.018 0.000 2.113 37 R HA -0.177 4.163 4.340 -0.000 0.000 0.244 37 R C 2.292 178.623 176.300 0.052 0.000 1.142 37 R CA 1.538 57.654 56.100 0.028 0.000 0.953 37 R CB -0.401 29.894 30.300 -0.008 0.000 0.860 37 R HN 0.141 nan 8.270 nan 0.000 0.438 38 L N 0.536 121.782 121.223 0.038 0.000 2.046 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 38 L C 2.225 179.147 176.870 0.087 0.000 1.077 38 L CA 1.366 56.253 54.840 0.079 0.000 0.747 38 L CB -0.676 41.420 42.059 0.062 0.000 0.896 38 L HN 0.289 nan 8.230 nan 0.000 0.432 39 D N 0.484 120.921 120.400 0.061 0.000 2.106 39 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 39 D C 2.231 178.571 176.300 0.066 0.000 0.997 39 D CA 1.769 55.803 54.000 0.056 0.000 0.834 39 D CB -0.017 40.808 40.800 0.041 0.000 0.956 39 D HN 0.346 nan 8.370 nan 0.000 0.448 40 A N 0.808 123.670 122.820 0.071 0.000 1.917 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 40 A C 2.616 180.262 177.584 0.103 0.000 1.182 40 A CA 1.625 53.713 52.037 0.084 0.000 0.633 40 A CB -0.850 18.204 19.000 0.089 0.000 0.819 40 A HN 0.173 nan 8.150 nan 0.000 0.448 41 V N 0.536 120.525 119.914 0.123 0.000 2.307 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 41 V C 2.462 178.616 176.094 0.100 0.000 1.045 41 V CA 2.319 64.703 62.300 0.141 0.000 1.024 41 V CB -1.000 30.965 31.823 0.237 0.000 0.651 41 V HN 0.769 nan 8.190 nan 0.000 0.449 42 N N 0.272 119.029 118.700 0.094 0.000 2.120 42 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 42 N C 1.932 177.472 175.510 0.051 0.000 1.024 42 N CA 1.614 54.704 53.050 0.067 0.000 0.852 42 N CB -0.202 38.323 38.487 0.063 0.000 1.003 42 N HN 0.305 nan 8.380 nan 0.000 0.424 43 R N -0.268 120.265 120.500 0.054 0.000 2.081 43 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 43 R C 2.173 178.501 176.300 0.047 0.000 1.131 43 R CA 1.488 57.615 56.100 0.045 0.000 0.960 43 R CB -0.280 30.047 30.300 0.045 0.000 0.856 43 R HN 0.329 nan 8.270 nan 0.000 0.436 44 I N -0.632 119.976 120.570 0.063 0.000 2.286 44 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 44 I C 1.995 178.137 176.117 0.042 0.000 1.104 44 I CA 1.259 62.600 61.300 0.069 0.000 1.397 44 I CB -0.255 37.811 38.000 0.110 0.000 1.072 44 I HN 0.182 nan 8.210 nan 0.000 0.417 45 T N 0.787 115.359 114.554 0.030 0.000 2.708 45 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 45 T C 1.902 176.606 174.700 0.006 0.000 1.037 45 T CA 1.443 63.546 62.100 0.005 0.000 1.146 45 T CB -0.321 68.547 68.868 -0.001 0.000 0.865 45 T HN 0.450 nan 8.240 nan 0.000 0.435 46 A N 0.975 123.805 122.820 0.016 0.000 2.259 46 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 46 A C 1.596 179.187 177.584 0.011 0.000 1.178 46 A CA 1.109 53.154 52.037 0.013 0.000 0.734 46 A CB -0.495 18.516 19.000 0.018 0.000 0.774 46 A HN 0.585 nan 8.150 nan 0.000 0.481 47 N N -2.017 116.691 118.700 0.013 0.000 2.143 47 N HA 0.328 5.068 4.740 -0.000 0.000 0.229 47 N C 1.338 176.855 175.510 0.011 0.000 1.294 47 N CA 0.460 53.517 53.050 0.012 0.000 0.883 47 N CB 0.422 38.918 38.487 0.016 0.000 1.148 47 N HN 0.270 nan 8.380 nan 0.000 0.511 48 A N 0.797 123.621 122.820 0.007 0.000 1.915 48 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 48 A C 2.214 179.801 177.584 0.005 0.000 1.198 48 A CA 2.570 54.609 52.037 0.004 0.000 0.647 48 A CB -0.867 18.124 19.000 -0.016 0.000 0.825 48 A HN 0.424 nan 8.150 nan 0.000 0.456 49 S N -1.545 114.156 115.700 0.002 0.000 2.436 49 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 49 S C 1.794 176.397 174.600 0.005 0.000 1.014 49 S CA 1.483 59.685 58.200 0.004 0.000 0.950 49 S CB -0.999 62.203 63.200 0.004 0.000 0.784 49 S HN 0.559 nan 8.310 nan 0.000 0.504 50 T N 2.945 117.501 114.554 0.004 0.000 2.674 50 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 50 T C 1.943 176.642 174.700 -0.002 0.000 1.039 50 T CA 1.499 63.599 62.100 0.001 0.000 1.150 50 T CB -0.829 68.040 68.868 0.000 0.000 0.864 50 T HN 0.274 nan 8.240 nan 0.000 0.427 51 V N 1.476 121.392 119.914 0.002 0.000 2.252 51 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 51 V C 2.710 178.802 176.094 -0.002 0.000 1.056 51 V CA 1.664 63.965 62.300 0.002 0.000 1.022 51 V CB -0.982 30.856 31.823 0.025 0.000 0.641 51 V HN 0.322 nan 8.190 nan 0.000 0.445 52 V N 0.825 120.743 119.914 0.007 0.000 2.216 52 V HA -0.265 3.855 4.120 -0.000 0.000 0.243 52 V C 2.785 178.871 176.094 -0.014 0.000 1.044 52 V CA 2.496 64.798 62.300 0.003 0.000 0.995 52 V CB -1.179 30.652 31.823 0.014 0.000 0.633 52 V HN 0.753 nan 8.190 nan 0.000 0.446 53 S N 1.049 116.749 115.700 -0.001 0.000 2.365 53 S HA -0.327 4.143 4.470 -0.000 0.000 0.225 53 S C 1.859 176.448 174.600 -0.018 0.000 1.039 53 S CA 2.222 60.425 58.200 0.005 0.000 1.033 53 S CB -0.851 62.360 63.200 0.017 0.000 0.887 53 S HN 0.594 nan 8.310 nan 0.000 0.447 54 N N 2.545 121.230 118.700 -0.024 0.000 2.120 54 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 54 N C 2.070 177.538 175.510 -0.071 0.000 1.024 54 N CA 1.593 54.622 53.050 -0.036 0.000 0.852 54 N CB -1.169 37.301 38.487 -0.029 0.000 1.003 54 N HN 0.649 nan 8.380 nan 0.000 0.424 55 A N 1.006 123.777 122.820 -0.082 0.000 1.858 55 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 55 A C 2.382 179.835 177.584 -0.217 0.000 1.190 55 A CA 2.139 54.105 52.037 -0.119 0.000 0.617 55 A CB -1.082 17.864 19.000 -0.090 0.000 0.827 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 A N -0.165 122.509 122.820 -0.244 0.000 1.873 56 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 56 A C 2.272 179.426 177.584 -0.716 0.000 1.193 56 A CA 2.203 53.927 52.037 -0.522 0.000 0.629 56 A CB -0.616 18.241 19.000 -0.238 0.000 0.826 56 A HN 0.591 nan 8.150 nan 0.000 0.447 57 R N -0.458 119.900 120.500 -0.237 0.000 2.091 57 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 57 R C 2.280 178.525 176.300 -0.092 0.000 1.136 57 R CA 1.648 57.716 56.100 -0.053 0.000 0.959 57 R CB -0.457 29.857 30.300 0.022 0.000 0.856 57 R HN 0.457 nan 8.270 nan 0.000 0.437 58 A N 1.150 123.889 122.820 -0.134 0.000 1.877 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 58 A C 2.071 179.580 177.584 -0.125 0.000 1.186 58 A CA 1.386 53.365 52.037 -0.096 0.000 0.620 58 A CB -0.726 18.223 19.000 -0.085 0.000 0.822 58 A HN 0.413 nan 8.150 nan 0.000 0.443 59 L N -1.215 119.853 121.223 -0.258 0.000 2.043 59 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 59 L C 2.113 178.919 176.870 -0.107 0.000 1.075 59 L CA 2.117 56.804 54.840 -0.256 0.000 0.752 59 L CB -0.709 41.101 42.059 -0.414 0.000 0.891 59 L HN 0.339 nan 8.230 nan 0.000 0.432 60 F N -0.108 119.842 119.950 -0.000 0.000 2.206 60 F HA 0.065 4.592 4.527 0.000 0.000 0.298 60 F C 2.581 178.383 175.800 0.002 0.000 1.090 60 F CA 0.681 58.683 58.000 0.003 0.000 1.323 60 F CB -1.718 37.287 39.000 0.008 0.000 1.028 60 F HN 0.177 nan 8.300 nan 0.000 0.492 61 A N -0.295 122.621 122.820 0.159 0.000 1.933 61 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 61 A C 2.185 179.805 177.584 0.060 0.000 1.175 61 A CA 1.888 53.979 52.037 0.089 0.000 0.628 61 A CB -0.844 18.186 19.000 0.051 0.000 0.814 61 A HN 0.415 nan 8.150 nan 0.000 0.444 62 E N -0.920 119.304 120.200 0.041 0.000 2.216 62 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 62 E C 0.425 177.046 176.600 0.036 0.000 0.988 62 E CA 0.624 57.038 56.400 0.022 0.000 0.834 62 E CB 0.082 29.779 29.700 -0.005 0.000 0.772 62 E HN 0.665 nan 8.360 nan 0.000 0.479 63 Q N -0.534 119.306 119.800 0.068 0.000 3.244 63 Q HA 0.154 4.494 4.340 -0.000 0.000 0.249 63 Q C -2.271 173.784 176.000 0.091 0.000 0.951 63 Q CA -1.443 54.402 55.803 0.069 0.000 0.740 63 Q CB 1.733 30.514 28.738 0.071 0.000 1.334 63 Q HN 0.136 nan 8.270 nan 0.000 0.448 64 P HA -0.188 nan 4.420 nan 0.000 0.225 64 P C 1.389 178.707 177.300 0.030 0.000 1.156 64 P CA 0.807 63.941 63.100 0.057 0.000 0.787 64 P CB 0.281 32.002 31.700 0.035 0.000 0.802 65 Q N 0.293 120.106 119.800 0.022 0.000 2.308 65 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 65 Q C 1.780 177.784 176.000 0.006 0.000 0.985 65 Q CA 1.424 57.229 55.803 0.003 0.000 0.881 65 Q CB -1.477 27.262 28.738 0.002 0.000 0.917 65 Q HN 0.313 nan 8.270 nan 0.000 0.443 66 L N 0.656 121.899 121.223 0.034 0.000 2.141 66 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 66 L C 2.405 179.265 176.870 -0.017 0.000 1.094 66 L CA 1.265 56.127 54.840 0.038 0.000 0.763 66 L CB -0.233 41.901 42.059 0.124 0.000 0.908 66 L HN 0.324 nan 8.230 nan 0.000 0.437 67 I N -4.035 116.504 120.570 -0.051 0.000 4.057 67 I HA 0.332 4.502 4.170 -0.000 0.000 0.334 67 I C 1.151 177.269 176.117 0.003 0.000 1.308 67 I CA -0.461 60.790 61.300 -0.081 0.000 1.125 67 I CB -0.095 37.762 38.000 -0.239 0.000 1.034 67 I HN -0.082 nan 8.210 nan 0.000 0.401 68 A N 2.809 125.608 122.820 -0.036 0.000 2.520 68 A HA 0.334 4.654 4.320 -0.000 0.000 0.235 68 A C -2.267 175.164 177.584 -0.255 0.000 1.065 68 A CA -0.678 51.299 52.037 -0.100 0.000 0.764 68 A CB -0.810 18.137 19.000 -0.087 0.000 1.002 68 A HN 0.146 nan 8.150 nan 0.000 0.502 69 P HA 0.253 nan 4.420 nan 0.000 0.264 69 P C 1.141 178.080 177.300 -0.602 0.000 1.183 69 P CA 1.826 64.141 63.100 -1.308 0.000 0.763 69 P CB 0.676 31.765 31.700 -1.018 0.000 0.807 70 G N 1.660 110.198 108.800 -0.436 0.000 2.358 70 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.224 70 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.224 70 G C 0.690 175.569 174.900 -0.035 0.000 1.073 70 G CA -0.127 44.891 45.100 -0.137 0.000 0.635 70 G HN 0.887 nan 8.290 nan 0.000 0.509 71 G N -0.266 108.513 108.800 -0.036 0.000 2.636 71 G HA2 0.373 4.333 3.960 -0.000 0.000 0.246 71 G HA3 0.373 4.333 3.960 -0.000 0.000 0.246 71 G C 0.808 175.740 174.900 0.053 0.000 1.216 71 G CA 0.565 45.671 45.100 0.009 0.000 0.854 71 G HN 0.414 nan 8.290 nan 0.000 0.572 72 N N 0.164 118.884 118.700 0.034 0.000 2.520 72 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 72 N C 1.721 177.248 175.510 0.029 0.000 1.068 72 N CA 0.744 53.814 53.050 0.032 0.000 0.911 72 N CB 0.034 38.528 38.487 0.012 0.000 0.961 72 N HN 0.453 nan 8.380 nan 0.000 0.446 73 A N -0.516 122.313 122.820 0.014 0.000 2.470 73 A HA 0.089 4.409 4.320 -0.000 0.000 0.251 73 A C 0.118 177.661 177.584 -0.069 0.000 1.245 73 A CA -0.534 51.474 52.037 -0.048 0.000 0.932 73 A CB -0.123 18.798 19.000 -0.132 0.000 1.037 73 A HN 0.413 nan 8.150 nan 0.000 0.522 74 Y N 1.384 121.617 120.300 -0.111 0.000 2.314 74 Y HA 0.426 4.976 4.550 -0.000 0.000 0.334 74 Y C 0.662 176.519 175.900 -0.072 0.000 1.266 74 Y CA 0.829 58.868 58.100 -0.101 0.000 1.391 74 Y CB 0.476 38.891 38.460 -0.074 0.000 1.306 74 Y HN 0.737 nan 8.280 nan 0.000 0.558 75 T N 1.999 116.032 114.554 -0.868 0.000 0.542 75 T HA -0.174 4.176 4.350 -0.000 0.000 0.774 75 T C 0.388 174.910 174.700 -0.297 0.000 0.992 75 T CA 0.286 62.020 62.100 -0.610 0.000 4.076 75 T CB -1.343 67.277 68.868 -0.413 0.000 2.302 75 T HN 0.984 nan 8.240 nan 0.000 0.398 76 S N 3.439 119.004 115.700 -0.225 0.000 2.356 76 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 76 S C 1.851 176.397 174.600 -0.090 0.000 1.032 76 S CA 1.701 59.821 58.200 -0.132 0.000 1.005 76 S CB -0.761 62.379 63.200 -0.100 0.000 0.867 76 S HN 0.947 nan 8.310 nan 0.000 0.449 77 N N 1.246 119.897 118.700 -0.083 0.000 2.103 77 N HA -0.240 4.500 4.740 -0.000 0.000 0.200 77 N C 1.760 177.248 175.510 -0.036 0.000 1.016 77 N CA 2.061 55.080 53.050 -0.050 0.000 0.890 77 N CB -0.113 38.344 38.487 -0.049 0.000 1.075 77 N HN 0.358 nan 8.380 nan 0.000 0.506 78 R N -1.037 119.432 120.500 -0.051 0.000 2.055 78 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 78 R C 2.228 178.517 176.300 -0.019 0.000 1.135 78 R CA 1.253 57.339 56.100 -0.023 0.000 0.959 78 R CB -0.535 29.752 30.300 -0.021 0.000 0.854 78 R HN 0.309 nan 8.270 nan 0.000 0.431 79 M N 1.528 121.090 119.600 -0.063 0.000 2.147 79 M HA -0.267 4.213 4.480 -0.000 0.000 0.253 79 M C 2.156 178.462 176.300 0.010 0.000 1.075 79 M CA 2.188 57.453 55.300 -0.058 0.000 1.085 79 M CB -0.515 32.017 32.600 -0.113 0.000 1.305 79 M HN 0.198 nan 8.290 nan 0.000 0.409 80 A N -0.685 122.134 122.820 -0.002 0.000 1.902 80 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 80 A C 2.375 179.982 177.584 0.038 0.000 1.181 80 A CA 2.352 54.400 52.037 0.018 0.000 0.623 80 A CB -1.495 17.506 19.000 0.002 0.000 0.818 80 A HN 0.725 nan 8.150 nan 0.000 0.443 81 A N -1.253 121.590 122.820 0.037 0.000 1.972 81 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 81 A C 2.385 180.021 177.584 0.087 0.000 1.169 81 A CA 1.689 53.761 52.037 0.058 0.000 0.635 81 A CB -1.315 17.720 19.000 0.058 0.000 0.810 81 A HN 0.822 nan 8.150 nan 0.000 0.446 82 C N -0.523 118.832 119.300 0.092 0.000 2.476 82 C HA 0.041 4.501 4.460 -0.000 0.000 0.278 82 C C 2.582 177.652 174.990 0.134 0.000 1.274 82 C CA 1.007 60.100 59.018 0.125 0.000 1.713 82 C CB -1.499 26.335 27.740 0.156 0.000 2.039 82 C HN 0.584 nan 8.230 nan 0.000 0.484 83 L N 0.577 121.880 121.223 0.134 0.000 2.042 83 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 83 L C 3.063 179.980 176.870 0.078 0.000 1.076 83 L CA 1.847 56.753 54.840 0.109 0.000 0.749 83 L CB -0.913 41.205 42.059 0.099 0.000 0.893 83 L HN 0.409 nan 8.230 nan 0.000 0.432 84 R N 0.302 120.845 120.500 0.073 0.000 2.091 84 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 84 R C 1.791 178.135 176.300 0.073 0.000 1.136 84 R CA 2.019 58.155 56.100 0.060 0.000 0.959 84 R CB -0.167 30.166 30.300 0.055 0.000 0.856 84 R HN 0.353 nan 8.270 nan 0.000 0.437 85 D N -0.012 120.450 120.400 0.103 0.000 2.117 85 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 85 D C 1.986 178.354 176.300 0.114 0.000 0.987 85 D CA 1.109 55.188 54.000 0.132 0.000 0.829 85 D CB -0.092 40.833 40.800 0.208 0.000 0.961 85 D HN 0.158 nan 8.370 nan 0.000 0.460 86 M N 0.394 120.051 119.600 0.094 0.000 2.065 86 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 86 M C 2.183 178.518 176.300 0.059 0.000 1.069 86 M CA 1.301 56.645 55.300 0.074 0.000 1.110 86 M CB -0.932 31.697 32.600 0.049 0.000 1.328 86 M HN 0.154 nan 8.290 nan 0.000 0.405 87 E N 0.647 120.873 120.200 0.043 0.000 2.051 87 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 87 E C 2.066 178.660 176.600 -0.011 0.000 0.991 87 E CA 1.203 57.610 56.400 0.011 0.000 0.799 87 E CB -0.048 29.655 29.700 0.005 0.000 0.748 87 E HN 0.439 nan 8.360 nan 0.000 0.449 88 I N 0.790 121.374 120.570 0.023 0.000 2.069 88 I HA -0.350 3.820 4.170 -0.000 0.000 0.237 88 I C 2.514 178.685 176.117 0.091 0.000 1.053 88 I CA 1.309 62.638 61.300 0.049 0.000 1.311 88 I CB -0.321 37.757 38.000 0.130 0.000 1.030 88 I HN 0.196 nan 8.210 nan 0.000 0.398 89 I N 0.019 120.654 120.570 0.108 0.000 2.143 89 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 89 I C 2.453 178.571 176.117 0.002 0.000 1.068 89 I CA 1.504 62.857 61.300 0.088 0.000 1.326 89 I CB -0.452 37.604 38.000 0.093 0.000 1.028 89 I HN 0.278 nan 8.210 nan 0.000 0.412 90 L N 0.723 121.939 121.223 -0.011 0.000 2.017 90 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 90 L C 2.645 179.399 176.870 -0.193 0.000 1.073 90 L CA 1.810 56.616 54.840 -0.056 0.000 0.745 90 L CB -0.659 41.413 42.059 0.021 0.000 0.894 90 L HN 0.100 nan 8.230 nan 0.000 0.432 91 R N -1.907 118.429 120.500 -0.272 0.000 2.096 91 R HA -0.257 4.083 4.340 -0.000 0.000 0.240 91 R C 2.331 178.087 176.300 -0.906 0.000 1.139 91 R CA 2.293 58.044 56.100 -0.582 0.000 0.952 91 R CB -0.578 29.341 30.300 -0.635 0.000 0.854 91 R HN 0.414 nan 8.270 nan 0.000 0.436 92 Y N -0.119 119.890 120.300 -0.485 0.000 2.145 92 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 92 Y C 2.383 178.113 175.900 -0.284 0.000 1.145 92 Y CA 1.445 59.338 58.100 -0.344 0.000 1.148 92 Y CB -0.571 37.805 38.460 -0.139 0.000 0.981 92 Y HN -0.117 nan 8.280 nan 0.000 0.507 93 V N -0.044 119.760 119.914 -0.184 0.000 2.282 93 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 93 V C 2.563 178.537 176.094 -0.200 0.000 1.057 93 V CA 2.554 64.684 62.300 -0.283 0.000 1.032 93 V CB -1.434 30.022 31.823 -0.612 0.000 0.645 93 V HN 0.688 nan 8.190 nan 0.000 0.447 94 T N -2.010 112.418 114.554 -0.211 0.000 2.759 94 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 94 T C 1.839 176.572 174.700 0.055 0.000 1.042 94 T CA 1.856 63.905 62.100 -0.084 0.000 1.140 94 T CB -0.554 68.250 68.868 -0.106 0.000 0.864 94 T HN 0.404 nan 8.240 nan 0.000 0.455 95 Y N 2.430 122.676 120.300 -0.090 0.000 2.128 95 Y HA 0.097 4.647 4.550 -0.000 0.000 0.284 95 Y C 3.223 179.113 175.900 -0.016 0.000 1.154 95 Y CA 0.095 58.160 58.100 -0.058 0.000 1.149 95 Y CB -1.653 36.758 38.460 -0.082 0.000 0.976 95 Y HN 0.378 nan 8.280 nan 0.000 0.505 96 A N 0.136 122.962 122.820 0.010 0.000 1.869 96 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 96 A C 2.584 180.066 177.584 -0.171 0.000 1.203 96 A CA 2.786 54.616 52.037 -0.346 0.000 0.638 96 A CB -1.371 17.019 19.000 -1.017 0.000 0.831 96 A HN 0.238 nan 8.150 nan 0.000 0.450 97 V N -1.279 118.662 119.914 0.045 0.000 2.252 97 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 97 V C 2.318 178.543 176.094 0.219 0.000 1.056 97 V CA 2.415 64.884 62.300 0.283 0.000 1.022 97 V CB -1.030 30.954 31.823 0.269 0.000 0.641 97 V HN 0.636 nan 8.190 nan 0.000 0.445 98 F N 0.970 120.961 119.950 0.068 0.000 2.192 98 F HA -0.234 4.293 4.527 0.000 0.000 0.301 98 F C 2.012 177.827 175.800 0.026 0.000 1.079 98 F CA 1.747 59.779 58.000 0.054 0.000 1.303 98 F CB -0.122 38.918 39.000 0.066 0.000 1.024 98 F HN 0.114 nan 8.300 nan 0.000 0.494 99 A N -0.657 122.248 122.820 0.141 0.000 2.288 99 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 99 A C 1.626 179.187 177.584 -0.039 0.000 1.199 99 A CA 0.546 52.604 52.037 0.035 0.000 0.891 99 A CB -0.850 18.228 19.000 0.130 0.000 0.923 99 A HN 0.815 nan 8.150 nan 0.000 0.500 100 G N -0.241 108.570 108.800 0.018 0.000 2.305 100 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.287 100 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.287 100 G C -0.304 174.640 174.900 0.074 0.000 1.036 100 G CA 0.829 45.962 45.100 0.055 0.000 0.887 100 G HN 0.761 nan 8.290 nan 0.000 0.505 101 D N -2.216 118.222 120.400 0.062 0.000 2.871 101 D HA 0.608 5.248 4.640 -0.000 0.000 0.209 101 D C 0.904 177.180 176.300 -0.040 0.000 1.292 101 D CA 0.357 54.400 54.000 0.072 0.000 0.869 101 D CB 0.448 41.305 40.800 0.095 0.000 1.663 101 D HN 0.496 nan 8.370 nan 0.000 0.557 102 A N 2.159 124.989 122.820 0.016 0.000 2.131 102 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 102 A C 2.049 179.601 177.584 -0.053 0.000 1.158 102 A CA 1.932 53.920 52.037 -0.081 0.000 0.665 102 A CB -0.699 18.372 19.000 0.118 0.000 0.795 102 A HN 0.612 nan 8.150 nan 0.000 0.460 103 S N 0.564 116.273 115.700 0.015 0.000 2.359 103 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 103 S C 2.150 176.728 174.600 -0.037 0.000 1.035 103 S CA 1.482 59.690 58.200 0.013 0.000 1.018 103 S CB -1.000 62.234 63.200 0.058 0.000 0.876 103 S HN 1.044 nan 8.310 nan 0.000 0.448 104 A N 2.101 124.908 122.820 -0.021 0.000 1.903 104 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 104 A C 2.317 179.910 177.584 0.015 0.000 1.191 104 A CA 2.008 54.061 52.037 0.027 0.000 0.638 104 A CB -1.098 17.964 19.000 0.103 0.000 0.823 104 A HN 0.587 nan 8.150 nan 0.000 0.451 105 L N -0.658 120.557 121.223 -0.012 0.000 2.027 105 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 105 L C 2.276 179.066 176.870 -0.133 0.000 1.074 105 L CA 2.292 57.088 54.840 -0.073 0.000 0.745 105 L CB -0.592 41.415 42.059 -0.086 0.000 0.898 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 E N 0.043 120.193 120.200 -0.083 0.000 2.051 106 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 106 E C 1.863 178.401 176.600 -0.103 0.000 0.991 106 E CA 1.498 57.856 56.400 -0.069 0.000 0.799 106 E CB -0.253 29.433 29.700 -0.024 0.000 0.748 106 E HN 0.592 nan 8.360 nan 0.000 0.449 107 D N 0.153 120.488 120.400 -0.109 0.000 2.106 107 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 107 D C 1.789 177.990 176.300 -0.164 0.000 0.977 107 D CA 0.865 54.795 54.000 -0.116 0.000 0.844 107 D CB -0.255 40.480 40.800 -0.107 0.000 1.002 107 D HN 0.080 nan 8.370 nan 0.000 0.461 108 R N -0.582 119.784 120.500 -0.223 0.000 2.313 108 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 108 R C 1.231 177.207 176.300 -0.541 0.000 0.958 108 R CA 0.067 55.987 56.100 -0.300 0.000 1.047 108 R CB 0.254 30.433 30.300 -0.203 0.000 0.955 108 R HN 0.242 nan 8.270 nan 0.000 0.481 109 C N -1.603 117.382 119.300 -0.525 0.000 3.209 109 C HA 0.238 4.698 4.460 -0.000 0.000 0.503 109 C C 1.840 176.662 174.990 -0.278 0.000 1.288 109 C CA -0.245 58.449 59.018 -0.541 0.000 2.491 109 C CB -0.227 26.984 27.740 -0.882 0.000 3.186 109 C HN 0.350 nan 8.230 nan 0.000 0.484 110 L N 1.861 122.960 121.223 -0.207 0.000 2.162 110 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 110 L C 0.730 177.536 176.870 -0.106 0.000 1.086 110 L CA 0.813 55.582 54.840 -0.119 0.000 0.778 110 L CB -0.838 41.179 42.059 -0.069 0.000 0.928 110 L HN 0.446 nan 8.230 nan 0.000 0.446 111 N N 0.879 119.513 118.700 -0.110 0.000 2.440 111 N HA 0.121 4.861 4.740 -0.000 0.000 0.265 111 N C 1.003 176.456 175.510 -0.095 0.000 1.239 111 N CA 1.195 54.193 53.050 -0.086 0.000 0.909 111 N CB 0.733 39.170 38.487 -0.082 0.000 1.066 111 N HN 0.345 nan 8.380 nan 0.000 0.474 112 G N 2.715 111.470 108.800 -0.076 0.000 2.212 112 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.266 112 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.266 112 G C 0.804 175.634 174.900 -0.117 0.000 0.978 112 G CA 0.486 45.538 45.100 -0.080 0.000 0.632 112 G HN 0.591 nan 8.290 nan 0.000 0.537 113 L N 1.170 122.301 121.223 -0.153 0.000 2.046 113 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 113 L C 2.724 179.455 176.870 -0.232 0.000 1.077 113 L CA 3.030 57.709 54.840 -0.268 0.000 0.747 113 L CB -0.574 41.325 42.059 -0.267 0.000 0.896 113 L HN 0.477 nan 8.230 nan 0.000 0.432 114 R N -0.397 120.058 120.500 -0.075 0.000 2.105 114 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 114 R C 1.911 178.230 176.300 0.032 0.000 1.135 114 R CA 1.796 57.914 56.100 0.029 0.000 0.967 114 R CB -0.253 30.070 30.300 0.038 0.000 0.861 114 R HN 0.614 nan 8.270 nan 0.000 0.442 115 E N -0.523 119.669 120.200 -0.014 0.000 2.230 115 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 115 E C 1.707 178.302 176.600 -0.009 0.000 0.987 115 E CA 1.148 57.548 56.400 -0.001 0.000 0.841 115 E CB -0.391 29.304 29.700 -0.009 0.000 0.783 115 E HN 0.272 nan 8.360 nan 0.000 0.481 116 T N 1.292 115.804 114.554 -0.069 0.000 2.708 116 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 116 T C 1.600 176.312 174.700 0.020 0.000 1.037 116 T CA 1.492 63.545 62.100 -0.078 0.000 1.146 116 T CB -0.418 68.332 68.868 -0.196 0.000 0.865 116 T HN 0.121 nan 8.240 nan 0.000 0.435 117 Y N 1.350 121.655 120.300 0.009 0.000 2.145 117 Y HA -0.076 4.473 4.550 -0.000 0.000 0.286 117 Y C 3.085 178.994 175.900 0.014 0.000 1.145 117 Y CA 0.346 58.455 58.100 0.015 0.000 1.148 117 Y CB -1.276 37.195 38.460 0.018 0.000 0.981 117 Y HN 0.162 nan 8.280 nan 0.000 0.507 118 S N -0.259 115.544 115.700 0.171 0.000 2.359 118 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 118 S C 2.354 176.999 174.600 0.075 0.000 1.039 118 S CA 1.533 59.792 58.200 0.098 0.000 1.042 118 S CB -0.656 62.584 63.200 0.067 0.000 0.915 118 S HN 0.476 nan 8.310 nan 0.000 0.439 119 A N 0.832 123.690 122.820 0.064 0.000 1.933 119 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 119 A C 2.211 179.828 177.584 0.055 0.000 1.175 119 A CA 1.428 53.493 52.037 0.046 0.000 0.628 119 A CB -0.661 18.357 19.000 0.030 0.000 0.814 119 A HN 0.583 nan 8.150 nan 0.000 0.444 120 L N -1.911 119.360 121.223 0.081 0.000 2.179 120 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 120 L C 1.814 178.727 176.870 0.071 0.000 1.096 120 L CA 0.826 55.717 54.840 0.083 0.000 0.779 120 L CB -0.206 41.930 42.059 0.128 0.000 0.922 120 L HN 0.618 nan 8.230 nan 0.000 0.443 121 G N -0.277 108.567 108.800 0.074 0.000 2.134 121 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.209 121 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.209 121 G C 0.233 175.153 174.900 0.033 0.000 0.993 121 G CA 0.063 45.192 45.100 0.048 0.000 0.669 121 G HN 0.218 nan 8.290 nan 0.000 0.519 122 T N 3.362 117.941 114.554 0.041 0.000 2.851 122 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 122 T C -1.909 172.723 174.700 -0.112 0.000 0.977 122 T CA -0.404 61.658 62.100 -0.064 0.000 1.126 122 T CB 1.737 70.499 68.868 -0.175 0.000 0.916 122 T HN 0.206 nan 8.240 nan 0.000 0.529 123 P HA 0.186 nan 4.420 nan 0.000 0.274 123 P C 1.116 178.324 177.300 -0.153 0.000 1.291 123 P CA -0.209 62.838 63.100 -0.088 0.000 0.815 123 P CB 0.698 32.369 31.700 -0.049 0.000 0.897 124 G N 4.115 112.856 108.800 -0.099 0.000 2.514 124 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 124 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 124 G C 1.614 176.492 174.900 -0.037 0.000 1.198 124 G CA 1.239 46.301 45.100 -0.063 0.000 0.780 124 G HN 0.526 nan 8.290 nan 0.000 0.565 125 S N 0.651 116.344 115.700 -0.011 0.000 2.409 125 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 125 S C 2.388 176.978 174.600 -0.016 0.000 1.060 125 S CA 2.132 60.330 58.200 -0.003 0.000 1.052 125 S CB -0.643 62.557 63.200 0.000 0.000 0.871 125 S HN 0.303 nan 8.310 nan 0.000 0.465 126 S N 1.306 116.984 115.700 -0.036 0.000 2.355 126 S HA 0.013 4.483 4.470 -0.000 0.000 0.222 126 S C 2.036 176.608 174.600 -0.047 0.000 1.031 126 S CA 1.108 59.286 58.200 -0.036 0.000 0.993 126 S CB -0.620 62.563 63.200 -0.029 0.000 0.859 126 S HN 0.436 nan 8.310 nan 0.000 0.453 127 V N 2.409 122.273 119.914 -0.083 0.000 2.332 127 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 127 V C 2.667 178.765 176.094 0.006 0.000 1.055 127 V CA 1.728 63.993 62.300 -0.058 0.000 1.038 127 V CB -1.332 30.429 31.823 -0.104 0.000 0.651 127 V HN 0.534 nan 8.190 nan 0.000 0.450 128 A N -0.188 122.641 122.820 0.015 0.000 1.892 128 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 128 A C 2.428 180.023 177.584 0.019 0.000 1.188 128 A CA 2.358 54.417 52.037 0.036 0.000 0.631 128 A CB -0.854 18.167 19.000 0.034 0.000 0.822 128 A HN 0.333 nan 8.150 nan 0.000 0.447 129 V N -0.107 119.804 119.914 -0.005 0.000 2.332 129 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 129 V C 2.816 178.889 176.094 -0.034 0.000 1.055 129 V CA 2.104 64.392 62.300 -0.020 0.000 1.038 129 V CB -1.468 30.337 31.823 -0.029 0.000 0.651 129 V HN 0.655 nan 8.190 nan 0.000 0.450 130 G N -0.407 108.367 108.800 -0.044 0.000 2.446 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 130 G C 1.695 176.588 174.900 -0.013 0.000 1.168 130 G CA 1.279 46.342 45.100 -0.062 0.000 0.771 130 G HN 0.375 nan 8.290 nan 0.000 0.551 131 V N 1.657 121.595 119.914 0.040 0.000 2.287 131 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 131 V C 3.184 179.322 176.094 0.073 0.000 1.053 131 V CA 2.119 64.488 62.300 0.115 0.000 1.027 131 V CB -1.163 30.752 31.823 0.153 0.000 0.646 131 V HN 0.460 nan 8.190 nan 0.000 0.447 132 G N -0.350 108.466 108.800 0.026 0.000 2.469 132 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 132 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 132 G C 1.664 176.509 174.900 -0.093 0.000 1.150 132 G CA 1.119 46.202 45.100 -0.028 0.000 0.763 132 G HN 0.487 nan 8.290 nan 0.000 0.561 133 K N -0.494 119.859 120.400 -0.079 0.000 2.097 133 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 133 K C 2.663 179.185 176.600 -0.130 0.000 1.049 133 K CA 1.192 57.419 56.287 -0.099 0.000 0.933 133 K CB -0.207 32.239 32.500 -0.090 0.000 0.717 133 K HN 0.302 nan 8.250 nan 0.000 0.442 134 M N 0.814 120.345 119.600 -0.115 0.000 2.175 134 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 134 M C 2.277 178.297 176.300 -0.468 0.000 1.063 134 M CA 1.390 56.610 55.300 -0.134 0.000 1.119 134 M CB -0.131 32.503 32.600 0.056 0.000 1.377 134 M HN 0.027 nan 8.290 nan 0.000 0.415 135 K N 0.779 120.716 120.400 -0.771 0.000 2.020 135 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 135 K C 1.755 177.996 176.600 -0.598 0.000 1.050 135 K CA 1.887 57.411 56.287 -1.272 0.000 0.929 135 K CB -0.196 31.885 32.500 -0.699 0.000 0.714 135 K HN 0.405 nan 8.250 nan 0.000 0.443 136 E N -0.524 119.478 120.200 -0.330 0.000 2.058 136 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 136 E C 1.903 178.403 176.600 -0.167 0.000 0.997 136 E CA 1.255 57.538 56.400 -0.196 0.000 0.801 136 E CB -0.105 29.517 29.700 -0.131 0.000 0.746 136 E HN 0.450 nan 8.360 nan 0.000 0.450 137 A N 1.027 123.749 122.820 -0.163 0.000 1.929 137 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 137 A C 2.292 179.822 177.584 -0.089 0.000 1.176 137 A CA 1.478 53.453 52.037 -0.103 0.000 0.628 137 A CB -0.447 18.505 19.000 -0.080 0.000 0.816 137 A HN 0.315 nan 8.150 nan 0.000 0.444 138 A N 0.143 122.883 122.820 -0.134 0.000 1.845 138 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 138 A C 2.166 179.729 177.584 -0.035 0.000 1.195 138 A CA 1.503 53.509 52.037 -0.051 0.000 0.616 138 A CB -0.763 18.223 19.000 -0.022 0.000 0.832 138 A HN 0.454 nan 8.150 nan 0.000 0.443 139 L N -0.699 120.467 121.223 -0.095 0.000 1.990 139 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 139 L C 3.165 180.016 176.870 -0.033 0.000 1.072 139 L CA 1.434 56.244 54.840 -0.050 0.000 0.755 139 L CB -0.807 41.205 42.059 -0.079 0.000 0.889 139 L HN 0.482 nan 8.230 nan 0.000 0.432 140 A N 0.265 123.057 122.820 -0.047 0.000 1.915 140 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 140 A C 2.178 179.753 177.584 -0.014 0.000 1.198 140 A CA 2.209 54.228 52.037 -0.030 0.000 0.647 140 A CB -0.882 18.097 19.000 -0.035 0.000 0.825 140 A HN 0.445 nan 8.150 nan 0.000 0.456 141 I N -0.330 120.234 120.570 -0.010 0.000 2.493 141 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 141 I C 2.480 178.606 176.117 0.015 0.000 1.160 141 I CA 1.457 62.759 61.300 0.004 0.000 1.445 141 I CB -0.181 37.825 38.000 0.010 0.000 1.086 141 I HN 0.403 nan 8.210 nan 0.000 0.433 142 V N -0.170 119.756 119.914 0.021 0.000 2.535 142 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 142 V C 1.827 177.932 176.094 0.019 0.000 1.045 142 V CA 1.554 63.872 62.300 0.030 0.000 1.058 142 V CB -0.544 31.308 31.823 0.048 0.000 0.689 142 V HN 0.360 nan 8.190 nan 0.000 0.461 143 N N 1.070 119.776 118.700 0.010 0.000 2.512 143 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 143 N C 0.416 175.928 175.510 0.003 0.000 1.073 143 N CA 0.864 53.917 53.050 0.004 0.000 0.911 143 N CB -0.519 37.966 38.487 -0.003 0.000 0.964 143 N HN 0.694 nan 8.380 nan 0.000 0.447 144 D N 1.607 122.009 120.400 0.003 0.000 2.472 144 D HA 0.012 4.652 4.640 -0.000 0.000 0.248 144 D C -1.501 174.802 176.300 0.005 0.000 1.174 144 D CA -1.287 52.714 54.000 0.003 0.000 0.883 144 D CB 1.163 41.965 40.800 0.003 0.000 1.149 144 D HN 0.073 nan 8.370 nan 0.000 0.488 145 P HA 0.114 nan 4.420 nan 0.000 0.227 145 P C -0.205 177.098 177.300 0.005 0.000 1.161 145 P CA 0.059 63.162 63.100 0.004 0.000 0.788 145 P CB 0.057 31.759 31.700 0.002 0.000 0.822 146 A N 0.644 123.467 122.820 0.005 0.000 2.587 146 A HA 0.357 4.677 4.320 -0.000 0.000 0.233 146 A C 1.546 179.134 177.584 0.007 0.000 1.049 146 A CA 0.759 52.800 52.037 0.005 0.000 0.754 146 A CB -1.309 17.694 19.000 0.005 0.000 0.977 146 A HN 0.397 nan 8.150 nan 0.000 0.509 147 G N 0.599 109.403 108.800 0.007 0.000 2.225 147 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.267 147 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.267 147 G C -0.038 174.869 174.900 0.011 0.000 1.024 147 G CA 0.844 45.949 45.100 0.009 0.000 0.784 147 G HN 1.309 nan 8.290 nan 0.000 0.507 148 I N -1.139 119.437 120.570 0.010 0.000 3.102 148 I HA 0.412 4.582 4.170 -0.000 0.000 0.310 148 I C 0.246 176.369 176.117 0.010 0.000 1.246 148 I CA -0.896 60.411 61.300 0.012 0.000 0.979 148 I CB 1.829 39.837 38.000 0.014 0.000 1.267 148 I HN 0.008 nan 8.210 nan 0.000 0.451 149 T N 5.511 120.071 114.554 0.011 0.000 2.888 149 T HA 0.239 4.589 4.350 -0.000 0.000 0.301 149 T C -2.350 172.354 174.700 0.008 0.000 1.001 149 T CA -0.448 61.658 62.100 0.009 0.000 1.147 149 T CB 0.144 69.018 68.868 0.009 0.000 0.931 149 T HN 0.277 nan 8.240 nan 0.000 0.541 150 P HA 0.563 nan 4.420 nan 0.000 0.272 150 P C 0.180 177.483 177.300 0.005 0.000 1.223 150 P CA -0.186 62.917 63.100 0.006 0.000 0.784 150 P CB 0.750 32.453 31.700 0.004 0.000 0.923 151 G N 0.127 108.930 108.800 0.005 0.000 2.428 151 G HA2 0.360 4.320 3.960 -0.000 0.000 0.304 151 G HA3 0.360 4.320 3.960 -0.000 0.000 0.304 151 G C -2.055 172.847 174.900 0.003 0.000 1.303 151 G CA -0.598 44.505 45.100 0.004 0.000 0.825 151 G HN 0.519 nan 8.290 nan 0.000 0.484 152 D N -1.180 119.221 120.400 0.002 0.000 2.329 152 D HA 0.507 5.147 4.640 -0.000 0.000 0.232 152 D C 0.465 176.765 176.300 0.001 0.000 1.088 152 D CA -0.398 53.602 54.000 0.001 0.000 0.835 152 D CB 0.975 41.774 40.800 -0.001 0.000 1.078 152 D HN 0.351 nan 8.370 nan 0.000 0.495 153 C N 3.028 122.330 119.300 0.002 0.000 2.668 153 C HA 0.130 4.590 4.460 -0.000 0.000 0.301 153 C C 2.215 177.204 174.990 -0.001 0.000 1.351 153 C CA 0.061 59.081 59.018 0.003 0.000 1.757 153 C CB -1.689 26.056 27.740 0.009 0.000 2.179 153 C HN 0.797 nan 8.230 nan 0.000 0.586 154 S N 1.626 117.323 115.700 -0.004 0.000 2.383 154 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 154 S C 1.987 176.579 174.600 -0.013 0.000 1.026 154 S CA 1.450 59.645 58.200 -0.008 0.000 0.981 154 S CB -0.228 62.967 63.200 -0.009 0.000 0.818 154 S HN 0.592 nan 8.310 nan 0.000 0.472 155 A N 1.692 124.503 122.820 -0.014 0.000 1.898 155 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 155 A C 2.237 179.804 177.584 -0.029 0.000 1.181 155 A CA 1.442 53.466 52.037 -0.022 0.000 0.620 155 A CB -0.983 18.006 19.000 -0.019 0.000 0.819 155 A HN 0.525 nan 8.150 nan 0.000 0.442 156 L N -0.060 121.152 121.223 -0.018 0.000 2.012 156 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 156 L C 2.765 179.626 176.870 -0.015 0.000 1.073 156 L CA 2.195 57.027 54.840 -0.013 0.000 0.748 156 L CB -0.797 41.266 42.059 0.007 0.000 0.891 156 L HN 0.374 nan 8.230 nan 0.000 0.431 157 A N -1.938 120.878 122.820 -0.006 0.000 1.908 157 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 157 A C 2.541 180.113 177.584 -0.020 0.000 1.181 157 A CA 2.113 54.149 52.037 -0.001 0.000 0.627 157 A CB -1.147 17.851 19.000 -0.002 0.000 0.818 157 A HN 0.499 nan 8.150 nan 0.000 0.445 158 S N -1.070 114.608 115.700 -0.037 0.000 2.382 158 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 158 S C 2.037 176.577 174.600 -0.101 0.000 1.027 158 S CA 1.605 59.774 58.200 -0.052 0.000 0.991 158 S CB -0.281 62.891 63.200 -0.045 0.000 0.823 158 S HN 0.705 nan 8.310 nan 0.000 0.469 159 E N 0.247 120.361 120.200 -0.144 0.000 2.047 159 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 159 E C 2.003 178.323 176.600 -0.467 0.000 0.987 159 E CA 1.228 57.439 56.400 -0.315 0.000 0.799 159 E CB -0.195 29.352 29.700 -0.256 0.000 0.752 159 E HN 0.575 nan 8.360 nan 0.000 0.449 160 I N 1.119 121.578 120.570 -0.184 0.000 2.226 160 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 160 I C 2.618 178.818 176.117 0.137 0.000 1.100 160 I CA 1.058 62.364 61.300 0.010 0.000 1.374 160 I CB -0.376 37.718 38.000 0.156 0.000 1.057 160 I HN 0.181 nan 8.210 nan 0.000 0.413 161 A N 1.016 123.887 122.820 0.085 0.000 1.940 161 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 161 A C 2.444 180.084 177.584 0.095 0.000 1.176 161 A CA 2.006 54.114 52.037 0.118 0.000 0.631 161 A CB -1.494 17.520 19.000 0.024 0.000 0.814 161 A HN 0.481 nan 8.150 nan 0.000 0.446 162 G N -1.217 107.546 108.800 -0.061 0.000 2.446 162 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 162 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 162 G C 1.432 176.361 174.900 0.048 0.000 1.168 162 G CA 1.338 46.390 45.100 -0.080 0.000 0.771 162 G HN 0.508 nan 8.290 nan 0.000 0.551 163 Y N 0.286 120.623 120.300 0.062 0.000 2.089 163 Y HA 0.024 4.574 4.550 -0.000 0.000 0.282 163 Y C 2.647 178.535 175.900 -0.020 0.000 1.139 163 Y CA 0.358 58.452 58.100 -0.009 0.000 1.123 163 Y CB -1.402 37.009 38.460 -0.082 0.000 0.980 163 Y HN 0.166 nan 8.280 nan 0.000 0.493 164 F N 0.692 120.756 119.950 0.190 0.000 2.063 164 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 164 F C 2.226 178.074 175.800 0.081 0.000 1.105 164 F CA 2.033 60.097 58.000 0.106 0.000 1.215 164 F CB -0.832 38.208 39.000 0.066 0.000 0.972 164 F HN 0.051 nan 8.300 nan 0.000 0.483 165 D N -0.324 120.227 120.400 0.251 0.000 2.182 165 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 165 D C 2.337 178.708 176.300 0.119 0.000 0.986 165 D CA 1.269 55.358 54.000 0.149 0.000 0.847 165 D CB -0.323 40.536 40.800 0.099 0.000 0.942 165 D HN 0.401 nan 8.370 nan 0.000 0.467 166 R N 0.470 121.045 120.500 0.125 0.000 2.161 166 R HA 0.216 4.556 4.340 -0.000 0.000 0.213 166 R C 2.069 178.419 176.300 0.084 0.000 1.055 166 R CA 0.970 57.129 56.100 0.098 0.000 0.996 166 R CB -0.303 30.058 30.300 0.102 0.000 0.901 166 R HN 0.026 nan 8.270 nan 0.000 0.456 167 A N 2.185 125.060 122.820 0.092 0.000 1.858 167 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 167 A C 2.574 180.215 177.584 0.095 0.000 1.190 167 A CA 1.839 53.922 52.037 0.077 0.000 0.617 167 A CB -0.835 18.209 19.000 0.072 0.000 0.827 167 A HN 0.502 nan 8.150 nan 0.000 0.443 168 A N -0.059 122.830 122.820 0.115 0.000 1.851 168 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 168 A C 2.574 180.205 177.584 0.079 0.000 1.195 168 A CA 2.672 54.769 52.037 0.099 0.000 0.622 168 A CB -1.349 17.709 19.000 0.096 0.000 0.831 168 A HN 1.294 nan 8.150 nan 0.000 0.444 169 A N -0.228 122.635 122.820 0.072 0.000 1.971 169 A HA -0.000 4.320 4.320 -0.000 0.000 0.222 169 A C 2.363 179.980 177.584 0.055 0.000 1.182 169 A CA 2.467 54.539 52.037 0.058 0.000 0.649 169 A CB -1.054 17.979 19.000 0.054 0.000 0.818 169 A HN 1.329 nan 8.150 nan 0.000 0.458 170 A N -0.717 122.138 122.820 0.058 0.000 2.239 170 A HA 0.258 4.578 4.320 -0.000 0.000 0.209 170 A C 1.473 179.095 177.584 0.064 0.000 1.171 170 A CA 1.446 53.511 52.037 0.047 0.000 0.768 170 A CB -0.630 18.388 19.000 0.030 0.000 0.790 170 A HN 1.319 nan 8.150 nan 0.000 0.478 171 V N -4.184 115.784 119.914 0.091 0.000 3.199 171 V HA 0.362 4.482 4.120 -0.000 0.000 0.331 171 V C 0.119 176.274 176.094 0.102 0.000 1.446 171 V CA 0.066 62.449 62.300 0.138 0.000 1.120 171 V CB -0.569 31.392 31.823 0.230 0.000 1.051 171 V HN 0.163 nan 8.190 nan 0.000 0.495 172 S N 0.000 115.741 115.700 0.069 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.049 0.000 1.107 172 S CB 0.000 63.224 63.200 0.040 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517