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_F 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 0.000 176.071 176.300 -0.381 0.000 1.140 1 M CA 0.000 55.101 55.300 -0.332 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 F N 1.189 121.149 119.950 0.016 0.000 2.432 2 F HA 0.712 5.239 4.527 0.000 0.000 0.329 2 F C 0.259 176.072 175.800 0.021 0.000 1.076 2 F CA -0.111 57.903 58.000 0.024 0.000 1.018 2 F CB 1.143 40.156 39.000 0.022 0.000 1.201 2 F HN 0.771 nan 8.300 nan 0.000 0.489 3 D N 0.372 120.923 120.400 0.251 0.000 2.440 3 D HA 0.500 5.140 4.640 -0.000 0.000 0.258 3 D C 0.826 177.163 176.300 0.061 0.000 1.092 3 D CA -0.604 53.469 54.000 0.123 0.000 1.016 3 D CB 0.861 41.723 40.800 0.103 0.000 1.141 3 D HN 0.530 nan 8.370 nan 0.000 0.552 4 A N -0.274 122.478 122.820 -0.113 0.000 1.986 4 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 4 A C 1.782 179.272 177.584 -0.157 0.000 1.171 4 A CA 1.260 53.184 52.037 -0.189 0.000 0.640 4 A CB -1.007 17.794 19.000 -0.331 0.000 0.811 4 A HN 0.520 nan 8.150 nan 0.000 0.451 5 F N -0.427 119.529 119.950 0.010 0.000 2.053 5 F HA -0.052 4.475 4.527 -0.000 0.000 0.292 5 F C 2.811 178.607 175.800 -0.006 0.000 1.125 5 F CA 1.650 59.648 58.000 -0.002 0.000 1.193 5 F CB -1.370 37.632 39.000 0.003 0.000 0.996 5 F HN 0.070 nan 8.300 nan 0.000 0.470 6 T N -0.014 114.714 114.554 0.290 0.000 2.721 6 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 6 T C 2.009 176.724 174.700 0.025 0.000 1.038 6 T CA 1.860 64.079 62.100 0.198 0.000 1.145 6 T CB -0.278 68.762 68.868 0.286 0.000 0.858 6 T HN -0.019 nan 8.240 nan 0.000 0.459 7 K N 1.163 121.525 120.400 -0.064 0.000 2.032 7 K HA -0.079 4.240 4.320 -0.000 0.000 0.209 7 K C 1.980 178.390 176.600 -0.317 0.000 1.048 7 K CA 1.603 57.643 56.287 -0.411 0.000 0.927 7 K CB -0.924 31.453 32.500 -0.204 0.000 0.712 7 K HN 0.259 nan 8.250 nan 0.000 0.441 8 V N 1.031 120.869 119.914 -0.125 0.000 2.270 8 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 8 V C 2.426 178.479 176.094 -0.069 0.000 1.043 8 V CA 1.951 64.204 62.300 -0.079 0.000 1.014 8 V CB -1.277 30.538 31.823 -0.013 0.000 0.645 8 V HN 0.491 nan 8.190 nan 0.000 0.447 9 A N 0.452 123.258 122.820 -0.022 0.000 1.915 9 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 9 A C 2.456 180.014 177.584 -0.043 0.000 1.198 9 A CA 2.987 55.018 52.037 -0.011 0.000 0.647 9 A CB -1.098 17.919 19.000 0.027 0.000 0.825 9 A HN 0.666 nan 8.150 nan 0.000 0.456 10 A N -1.101 121.655 122.820 -0.107 0.000 1.873 10 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 10 A C 2.124 179.641 177.584 -0.112 0.000 1.193 10 A CA 1.978 53.938 52.037 -0.128 0.000 0.629 10 A CB -0.729 18.048 19.000 -0.371 0.000 0.826 10 A HN 0.672 nan 8.150 nan 0.000 0.447 11 Q N -0.926 118.782 119.800 -0.153 0.000 2.170 11 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 11 Q C 2.305 178.273 176.000 -0.054 0.000 0.976 11 Q CA 1.314 57.057 55.803 -0.099 0.000 0.858 11 Q CB -0.342 28.334 28.738 -0.104 0.000 0.907 11 Q HN 0.713 nan 8.270 nan 0.000 0.433 12 A N 0.702 123.494 122.820 -0.047 0.000 1.930 12 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 12 A C 1.645 179.220 177.584 -0.016 0.000 1.176 12 A CA 1.590 53.611 52.037 -0.026 0.000 0.632 12 A CB -0.365 18.623 19.000 -0.020 0.000 0.819 12 A HN 0.391 nan 8.150 nan 0.000 0.445 13 D N -0.407 119.984 120.400 -0.014 0.000 2.123 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 13 D C 2.057 178.357 176.300 -0.001 0.000 0.976 13 D CA 2.121 56.119 54.000 -0.003 0.000 0.831 13 D CB -0.173 40.631 40.800 0.007 0.000 0.974 13 D HN 0.424 nan 8.370 nan 0.000 0.469 14 T N -2.208 112.343 114.554 -0.004 0.000 2.977 14 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 14 T C 1.756 176.455 174.700 -0.003 0.000 1.105 14 T CA 0.618 62.718 62.100 -0.000 0.000 1.116 14 T CB -0.283 68.586 68.868 0.001 0.000 0.878 14 T HN 0.128 nan 8.240 nan 0.000 0.509 15 R N 0.190 120.686 120.500 -0.007 0.000 2.312 15 R HA 0.312 4.652 4.340 -0.000 0.000 0.205 15 R C 1.987 178.285 176.300 -0.004 0.000 0.904 15 R CA 0.410 56.507 56.100 -0.006 0.000 1.052 15 R CB 0.031 30.325 30.300 -0.009 0.000 1.014 15 R HN 0.548 nan 8.270 nan 0.000 0.503 16 G N 1.848 110.646 108.800 -0.003 0.000 2.168 16 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 16 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 16 G C -0.094 174.805 174.900 -0.003 0.000 0.977 16 G CA 0.471 45.571 45.100 -0.001 0.000 0.659 16 G HN 0.380 nan 8.290 nan 0.000 0.533 17 E N -0.253 119.944 120.200 -0.004 0.000 2.250 17 E HA 0.684 5.034 4.350 -0.000 0.000 0.265 17 E C 1.084 177.681 176.600 -0.005 0.000 1.033 17 E CA -0.740 55.657 56.400 -0.005 0.000 0.888 17 E CB 0.594 30.290 29.700 -0.006 0.000 1.151 17 E HN 0.378 nan 8.360 nan 0.000 0.412 18 M N 1.130 120.728 119.600 -0.005 0.000 2.288 18 M HA 0.270 4.750 4.480 -0.000 0.000 0.334 18 M C -0.352 175.946 176.300 -0.004 0.000 1.150 18 M CA -0.957 54.340 55.300 -0.005 0.000 1.118 18 M CB 0.855 33.452 32.600 -0.005 0.000 1.501 18 M HN 0.179 nan 8.290 nan 0.000 0.462 19 V N 1.522 121.434 119.914 -0.003 0.000 2.673 19 V HA 0.048 4.168 4.120 -0.000 0.000 0.303 19 V C 0.796 176.890 176.094 -0.000 0.000 1.046 19 V CA -0.499 61.800 62.300 -0.000 0.000 1.126 19 V CB 0.573 32.400 31.823 0.007 0.000 0.934 19 V HN 1.032 nan 8.190 nan 0.000 0.487 20 S N 3.750 119.450 115.700 -0.000 0.000 2.576 20 S HA 0.204 4.674 4.470 -0.000 0.000 0.276 20 S C 1.256 175.857 174.600 0.002 0.000 1.339 20 S CA -0.275 57.925 58.200 -0.000 0.000 1.039 20 S CB 1.395 64.594 63.200 -0.002 0.000 0.902 20 S HN 0.878 nan 8.310 nan 0.000 0.516 21 V N 1.958 121.873 119.914 0.002 0.000 2.252 21 V HA -0.317 3.803 4.120 -0.000 0.000 0.255 21 V C 2.941 179.037 176.094 0.005 0.000 1.071 21 V CA 2.383 64.684 62.300 0.003 0.000 1.050 21 V CB -2.410 29.414 31.823 0.002 0.000 0.654 21 V HN 1.101 nan 8.190 nan 0.000 0.448 22 A N 0.942 123.764 122.820 0.003 0.000 1.915 22 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 22 A C 2.257 179.845 177.584 0.006 0.000 1.198 22 A CA 2.800 54.840 52.037 0.003 0.000 0.647 22 A CB -0.726 18.274 19.000 0.001 0.000 0.825 22 A HN 0.821 nan 8.150 nan 0.000 0.456 23 Q N -0.777 119.027 119.800 0.007 0.000 2.245 23 Q HA 0.100 4.440 4.340 -0.000 0.000 0.201 23 Q C 1.983 177.997 176.000 0.024 0.000 0.955 23 Q CA 1.096 56.906 55.803 0.011 0.000 0.870 23 Q CB -0.283 28.459 28.738 0.007 0.000 0.945 23 Q HN 0.736 nan 8.270 nan 0.000 0.461 24 I N 1.549 122.133 120.570 0.023 0.000 2.315 24 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 24 I C 1.433 177.571 176.117 0.035 0.000 1.117 24 I CA 0.960 62.279 61.300 0.033 0.000 1.404 24 I CB -0.265 37.746 38.000 0.020 0.000 1.071 24 I HN 0.119 nan 8.210 nan 0.000 0.419 25 D N 1.331 121.745 120.400 0.022 0.000 2.117 25 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 25 D C 2.315 178.628 176.300 0.021 0.000 0.982 25 D CA 1.557 55.569 54.000 0.019 0.000 0.828 25 D CB -0.178 40.629 40.800 0.011 0.000 0.967 25 D HN 0.302 nan 8.370 nan 0.000 0.464 26 A N 0.570 123.400 122.820 0.017 0.000 1.940 26 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 26 A C 2.362 179.956 177.584 0.017 0.000 1.176 26 A CA 1.063 53.106 52.037 0.011 0.000 0.631 26 A CB -0.771 18.232 19.000 0.004 0.000 0.814 26 A HN 0.234 nan 8.150 nan 0.000 0.446 27 L N -1.286 119.962 121.223 0.042 0.000 2.156 27 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 27 L C 2.763 179.690 176.870 0.094 0.000 1.095 27 L CA 1.187 56.073 54.840 0.076 0.000 0.770 27 L CB -0.284 41.881 42.059 0.176 0.000 0.914 27 L HN 0.384 nan 8.230 nan 0.000 0.439 28 S N -0.889 114.856 115.700 0.074 0.000 2.447 28 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 28 S C 1.882 176.508 174.600 0.043 0.000 1.006 28 S CA 1.121 59.361 58.200 0.065 0.000 0.957 28 S CB 0.017 63.243 63.200 0.043 0.000 0.773 28 S HN 0.414 nan 8.310 nan 0.000 0.507 29 Q N -0.019 119.797 119.800 0.027 0.000 2.089 29 Q HA 0.008 4.348 4.340 -0.000 0.000 0.195 29 Q C 2.255 178.256 176.000 0.003 0.000 0.963 29 Q CA 0.841 56.651 55.803 0.012 0.000 0.834 29 Q CB -0.263 28.478 28.738 0.005 0.000 0.906 29 Q HN 0.461 nan 8.270 nan 0.000 0.452 30 M N 0.622 120.216 119.600 -0.009 0.000 2.144 30 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 30 M C 1.821 178.105 176.300 -0.026 0.000 1.067 30 M CA 1.296 56.574 55.300 -0.037 0.000 1.095 30 M CB -0.352 32.198 32.600 -0.083 0.000 1.365 30 M HN 0.172 nan 8.290 nan 0.000 0.406 31 V N 0.940 120.866 119.914 0.021 0.000 2.343 31 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 31 V C 2.785 178.896 176.094 0.029 0.000 1.051 31 V CA 1.839 64.171 62.300 0.055 0.000 1.036 31 V CB -1.596 30.298 31.823 0.119 0.000 0.654 31 V HN 0.635 nan 8.190 nan 0.000 0.451 32 A N 0.084 122.917 122.820 0.022 0.000 1.940 32 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 32 A C 2.002 179.590 177.584 0.007 0.000 1.176 32 A CA 1.836 53.881 52.037 0.014 0.000 0.631 32 A CB -0.416 18.591 19.000 0.012 0.000 0.814 32 A HN 0.686 nan 8.150 nan 0.000 0.446 33 E N 0.101 120.301 120.200 0.000 0.000 2.476 33 E HA 0.257 4.607 4.350 -0.000 0.000 0.191 33 E C 1.829 178.425 176.600 -0.007 0.000 1.064 33 E CA 0.300 56.699 56.400 -0.003 0.000 0.866 33 E CB -0.271 29.425 29.700 -0.007 0.000 0.952 33 E HN 0.591 nan 8.360 nan 0.000 0.492 34 A N 2.648 125.462 122.820 -0.010 0.000 1.935 34 A HA -0.390 3.930 4.320 -0.000 0.000 0.224 34 A C 1.903 179.483 177.584 -0.008 0.000 1.324 34 A CA 2.465 54.490 52.037 -0.019 0.000 0.686 34 A CB -1.005 17.992 19.000 -0.005 0.000 0.837 34 A HN 0.368 nan 8.150 nan 0.000 0.481 35 N N -0.971 117.732 118.700 0.005 0.000 2.188 35 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 35 N C 1.792 177.314 175.510 0.020 0.000 1.018 35 N CA 1.340 54.399 53.050 0.015 0.000 0.858 35 N CB -0.156 38.341 38.487 0.017 0.000 0.989 35 N HN 0.571 nan 8.380 nan 0.000 0.426 36 K N 1.008 121.417 120.400 0.016 0.000 2.026 36 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 36 K C 2.118 178.736 176.600 0.030 0.000 1.048 36 K CA 0.872 57.172 56.287 0.021 0.000 0.929 36 K CB -0.175 32.333 32.500 0.014 0.000 0.713 36 K HN 0.160 nan 8.250 nan 0.000 0.439 37 R N 1.528 122.041 120.500 0.021 0.000 2.096 37 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 37 R C 2.295 178.632 176.300 0.062 0.000 1.139 37 R CA 1.466 57.585 56.100 0.032 0.000 0.952 37 R CB -0.389 29.907 30.300 -0.007 0.000 0.854 37 R HN 0.131 nan 8.270 nan 0.000 0.436 38 L N 0.639 121.894 121.223 0.053 0.000 2.012 38 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 38 L C 2.245 179.173 176.870 0.096 0.000 1.073 38 L CA 1.504 56.403 54.840 0.098 0.000 0.748 38 L CB -0.708 41.401 42.059 0.084 0.000 0.891 38 L HN 0.303 nan 8.230 nan 0.000 0.431 39 D N 0.380 120.820 120.400 0.067 0.000 2.116 39 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 39 D C 2.201 178.542 176.300 0.068 0.000 0.998 39 D CA 1.665 55.701 54.000 0.059 0.000 0.836 39 D CB -0.014 40.812 40.800 0.043 0.000 0.951 39 D HN 0.365 nan 8.370 nan 0.000 0.449 40 A N 1.007 123.872 122.820 0.074 0.000 1.881 40 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 40 A C 2.641 180.287 177.584 0.104 0.000 1.215 40 A CA 2.039 54.129 52.037 0.088 0.000 0.648 40 A CB -1.029 18.029 19.000 0.097 0.000 0.832 40 A HN 0.174 nan 8.150 nan 0.000 0.455 41 V N 0.640 120.629 119.914 0.125 0.000 2.295 41 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 41 V C 2.474 178.624 176.094 0.094 0.000 1.049 41 V CA 2.459 64.841 62.300 0.136 0.000 1.024 41 V CB -1.081 30.877 31.823 0.225 0.000 0.648 41 V HN 0.814 nan 8.190 nan 0.000 0.447 42 N N 0.110 118.863 118.700 0.089 0.000 2.188 42 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 42 N C 1.914 177.453 175.510 0.048 0.000 1.018 42 N CA 1.479 54.566 53.050 0.062 0.000 0.858 42 N CB -0.182 38.340 38.487 0.059 0.000 0.989 42 N HN 0.320 nan 8.380 nan 0.000 0.426 43 R N -0.264 120.268 120.500 0.053 0.000 2.073 43 R HA 0.065 4.405 4.340 -0.000 0.000 0.234 43 R C 2.145 178.474 176.300 0.048 0.000 1.134 43 R CA 1.524 57.651 56.100 0.046 0.000 0.952 43 R CB -0.284 30.044 30.300 0.046 0.000 0.850 43 R HN 0.306 nan 8.270 nan 0.000 0.433 44 I N -0.503 120.105 120.570 0.064 0.000 2.163 44 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 44 I C 2.069 178.212 176.117 0.043 0.000 1.081 44 I CA 1.402 62.745 61.300 0.070 0.000 1.353 44 I CB -0.369 37.697 38.000 0.111 0.000 1.054 44 I HN 0.186 nan 8.210 nan 0.000 0.407 45 T N 0.833 115.405 114.554 0.029 0.000 2.699 45 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 45 T C 1.808 176.513 174.700 0.007 0.000 1.036 45 T CA 1.609 63.712 62.100 0.004 0.000 1.147 45 T CB -0.368 68.498 68.868 -0.003 0.000 0.862 45 T HN 0.483 nan 8.240 nan 0.000 0.446 46 A N 0.763 123.593 122.820 0.017 0.000 2.239 46 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 46 A C 1.554 179.146 177.584 0.013 0.000 1.171 46 A CA 0.840 52.885 52.037 0.014 0.000 0.768 46 A CB -0.367 18.643 19.000 0.017 0.000 0.790 46 A HN 0.561 nan 8.150 nan 0.000 0.478 47 N N -1.702 117.008 118.700 0.016 0.000 2.194 47 N HA 0.337 5.077 4.740 -0.000 0.000 0.231 47 N C 1.335 176.855 175.510 0.016 0.000 1.247 47 N CA 0.470 53.529 53.050 0.016 0.000 0.884 47 N CB 0.468 38.966 38.487 0.019 0.000 1.146 47 N HN 0.265 nan 8.380 nan 0.000 0.516 48 A N 0.869 123.697 122.820 0.012 0.000 1.881 48 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 48 A C 2.216 179.807 177.584 0.012 0.000 1.215 48 A CA 2.610 54.653 52.037 0.010 0.000 0.648 48 A CB -1.025 17.970 19.000 -0.008 0.000 0.832 48 A HN 0.424 nan 8.150 nan 0.000 0.455 49 S N -1.478 114.227 115.700 0.008 0.000 2.453 49 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 49 S C 1.733 176.340 174.600 0.011 0.000 1.005 49 S CA 1.592 59.798 58.200 0.010 0.000 0.949 49 S CB -0.957 62.249 63.200 0.009 0.000 0.774 49 S HN 0.584 nan 8.310 nan 0.000 0.510 50 T N 2.678 117.238 114.554 0.009 0.000 2.701 50 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 50 T C 1.953 176.655 174.700 0.004 0.000 1.040 50 T CA 1.325 63.429 62.100 0.006 0.000 1.147 50 T CB -0.742 68.128 68.868 0.005 0.000 0.865 50 T HN 0.277 nan 8.240 nan 0.000 0.426 51 V N 1.578 121.497 119.914 0.008 0.000 2.282 51 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 51 V C 2.707 178.803 176.094 0.005 0.000 1.057 51 V CA 1.584 63.889 62.300 0.009 0.000 1.032 51 V CB -0.915 30.928 31.823 0.034 0.000 0.645 51 V HN 0.316 nan 8.190 nan 0.000 0.447 52 V N 0.787 120.709 119.914 0.013 0.000 2.229 52 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 52 V C 2.756 178.846 176.094 -0.006 0.000 1.042 52 V CA 2.328 64.634 62.300 0.009 0.000 1.000 52 V CB -1.057 30.778 31.823 0.020 0.000 0.637 52 V HN 0.748 nan 8.190 nan 0.000 0.446 53 S N 1.026 116.730 115.700 0.007 0.000 2.353 53 S HA -0.303 4.167 4.470 -0.000 0.000 0.222 53 S C 1.880 176.475 174.600 -0.008 0.000 1.035 53 S CA 2.045 60.253 58.200 0.014 0.000 1.025 53 S CB -0.860 62.355 63.200 0.025 0.000 0.902 53 S HN 0.575 nan 8.310 nan 0.000 0.440 54 N N 2.718 121.410 118.700 -0.013 0.000 2.069 54 N HA -0.001 4.739 4.740 -0.000 0.000 0.191 54 N C 2.075 177.550 175.510 -0.058 0.000 1.031 54 N CA 1.657 54.692 53.050 -0.024 0.000 0.852 54 N CB -1.178 37.296 38.487 -0.021 0.000 1.018 54 N HN 0.651 nan 8.380 nan 0.000 0.423 55 A N 0.965 123.743 122.820 -0.070 0.000 1.883 55 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 55 A C 2.392 179.855 177.584 -0.202 0.000 1.186 55 A CA 2.212 54.184 52.037 -0.109 0.000 0.624 55 A CB -0.987 17.963 19.000 -0.083 0.000 0.822 55 A HN 0.340 nan 8.150 nan 0.000 0.444 56 A N -0.283 122.401 122.820 -0.226 0.000 1.883 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 56 A C 2.264 179.470 177.584 -0.631 0.000 1.186 56 A CA 1.997 53.740 52.037 -0.490 0.000 0.624 56 A CB -0.553 18.320 19.000 -0.211 0.000 0.822 56 A HN 0.595 nan 8.150 nan 0.000 0.444 57 R N -0.374 120.020 120.500 -0.177 0.000 2.070 57 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 57 R C 2.280 178.545 176.300 -0.059 0.000 1.137 57 R CA 1.673 57.772 56.100 -0.001 0.000 0.945 57 R CB -0.495 29.836 30.300 0.052 0.000 0.845 57 R HN 0.411 nan 8.270 nan 0.000 0.430 58 A N 1.086 123.849 122.820 -0.095 0.000 1.972 58 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 58 A C 2.060 179.581 177.584 -0.105 0.000 1.169 58 A CA 1.363 53.356 52.037 -0.072 0.000 0.635 58 A CB -0.602 18.359 19.000 -0.065 0.000 0.810 58 A HN 0.444 nan 8.150 nan 0.000 0.446 59 L N -1.440 119.642 121.223 -0.235 0.000 2.046 59 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 59 L C 2.055 178.850 176.870 -0.124 0.000 1.077 59 L CA 2.049 56.734 54.840 -0.258 0.000 0.747 59 L CB -0.679 41.126 42.059 -0.424 0.000 0.896 59 L HN 0.313 nan 8.230 nan 0.000 0.432 60 F N 0.015 119.965 119.950 -0.001 0.000 2.259 60 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 60 F C 2.534 178.335 175.800 0.001 0.000 1.088 60 F CA 0.673 58.674 58.000 0.002 0.000 1.358 60 F CB -1.589 37.415 39.000 0.007 0.000 1.040 60 F HN 0.199 nan 8.300 nan 0.000 0.505 61 A N -0.339 122.579 122.820 0.164 0.000 1.930 61 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 61 A C 2.163 179.784 177.584 0.061 0.000 1.175 61 A CA 1.606 53.700 52.037 0.094 0.000 0.627 61 A CB -0.767 18.268 19.000 0.058 0.000 0.815 61 A HN 0.376 nan 8.150 nan 0.000 0.443 62 E N -0.834 119.390 120.200 0.040 0.000 2.208 62 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 62 E C 0.339 176.959 176.600 0.033 0.000 0.988 62 E CA 0.645 57.057 56.400 0.021 0.000 0.828 62 E CB 0.069 29.765 29.700 -0.006 0.000 0.763 62 E HN 0.652 nan 8.360 nan 0.000 0.478 63 Q N -0.623 119.215 119.800 0.064 0.000 3.429 63 Q HA 0.149 4.489 4.340 -0.000 0.000 0.237 63 Q C -2.288 173.767 176.000 0.092 0.000 0.932 63 Q CA -1.416 54.426 55.803 0.066 0.000 0.731 63 Q CB 1.718 30.494 28.738 0.064 0.000 1.383 63 Q HN 0.118 nan 8.270 nan 0.000 0.446 64 P HA -0.174 nan 4.420 nan 0.000 0.233 64 P C 1.236 178.554 177.300 0.031 0.000 1.167 64 P CA 0.785 63.919 63.100 0.056 0.000 0.770 64 P CB 0.319 32.038 31.700 0.033 0.000 0.837 65 Q N -0.068 119.749 119.800 0.028 0.000 2.291 65 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 65 Q C 1.812 177.822 176.000 0.016 0.000 0.970 65 Q CA 1.179 56.988 55.803 0.010 0.000 0.876 65 Q CB -1.340 27.403 28.738 0.008 0.000 0.935 65 Q HN 0.309 nan 8.270 nan 0.000 0.455 66 L N 0.930 122.180 121.223 0.045 0.000 2.141 66 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 66 L C 2.350 179.219 176.870 -0.001 0.000 1.094 66 L CA 1.184 56.056 54.840 0.054 0.000 0.763 66 L CB -0.243 41.905 42.059 0.148 0.000 0.908 66 L HN 0.300 nan 8.230 nan 0.000 0.437 67 I N -4.002 116.545 120.570 -0.039 0.000 4.082 67 I HA 0.340 4.510 4.170 -0.000 0.000 0.337 67 I C 1.036 177.130 176.117 -0.039 0.000 1.352 67 I CA -0.498 60.749 61.300 -0.088 0.000 1.097 67 I CB -0.085 37.777 38.000 -0.231 0.000 1.048 67 I HN -0.077 nan 8.210 nan 0.000 0.393 68 A N 2.778 125.564 122.820 -0.056 0.000 2.498 68 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 68 A C -2.331 175.125 177.584 -0.213 0.000 1.068 68 A CA -0.838 51.130 52.037 -0.115 0.000 0.766 68 A CB -0.676 18.273 19.000 -0.085 0.000 1.003 68 A HN 0.134 nan 8.150 nan 0.000 0.497 69 P HA 0.266 nan 4.420 nan 0.000 0.265 69 P C 1.107 178.170 177.300 -0.394 0.000 1.193 69 P CA 1.818 64.348 63.100 -0.950 0.000 0.765 69 P CB 0.725 31.863 31.700 -0.936 0.000 0.823 70 G N 1.601 110.294 108.800 -0.177 0.000 2.268 70 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.240 70 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.240 70 G C 0.669 175.591 174.900 0.038 0.000 1.010 70 G CA -0.120 44.978 45.100 -0.004 0.000 0.618 70 G HN 0.890 nan 8.290 nan 0.000 0.516 71 G N -0.454 108.364 108.800 0.029 0.000 2.606 71 G HA2 0.399 4.359 3.960 -0.000 0.000 0.252 71 G HA3 0.399 4.359 3.960 -0.000 0.000 0.252 71 G C 0.809 175.748 174.900 0.066 0.000 1.206 71 G CA 0.509 45.631 45.100 0.036 0.000 0.861 71 G HN 0.343 nan 8.290 nan 0.000 0.561 72 N N 0.200 118.925 118.700 0.042 0.000 2.443 72 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 72 N C 1.745 177.273 175.510 0.029 0.000 1.037 72 N CA 0.812 53.883 53.050 0.035 0.000 0.896 72 N CB 0.032 38.528 38.487 0.015 0.000 0.959 72 N HN 0.452 nan 8.380 nan 0.000 0.442 73 A N -0.518 122.314 122.820 0.020 0.000 2.503 73 A HA 0.089 4.409 4.320 -0.000 0.000 0.263 73 A C 0.045 177.594 177.584 -0.058 0.000 1.258 73 A CA -0.533 51.482 52.037 -0.037 0.000 0.936 73 A CB -0.135 18.815 19.000 -0.083 0.000 1.070 73 A HN 0.395 nan 8.150 nan 0.000 0.522 74 Y N 1.374 121.613 120.300 -0.102 0.000 2.314 74 Y HA 0.417 4.967 4.550 -0.000 0.000 0.334 74 Y C 0.759 176.619 175.900 -0.067 0.000 1.266 74 Y CA 0.824 58.868 58.100 -0.094 0.000 1.391 74 Y CB 0.382 38.801 38.460 -0.068 0.000 1.306 74 Y HN 0.723 nan 8.280 nan 0.000 0.558 75 T N 2.059 115.989 114.554 -1.039 0.000 0.544 75 T HA -0.181 4.169 4.350 -0.000 0.000 0.774 75 T C 0.517 175.019 174.700 -0.329 0.000 0.992 75 T CA 0.397 62.044 62.100 -0.756 0.000 4.075 75 T CB -1.260 67.257 68.868 -0.585 0.000 2.302 75 T HN 0.968 nan 8.240 nan 0.000 0.398 76 S N 3.582 119.138 115.700 -0.240 0.000 2.353 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 76 S C 1.865 176.408 174.600 -0.096 0.000 1.035 76 S CA 1.765 59.885 58.200 -0.134 0.000 1.025 76 S CB -0.756 62.386 63.200 -0.095 0.000 0.902 76 S HN 0.967 nan 8.310 nan 0.000 0.440 77 N N 1.235 119.879 118.700 -0.094 0.000 2.161 77 N HA -0.243 4.497 4.740 -0.000 0.000 0.199 77 N C 1.678 177.160 175.510 -0.047 0.000 0.990 77 N CA 2.060 55.073 53.050 -0.062 0.000 0.902 77 N CB -0.148 38.298 38.487 -0.068 0.000 1.074 77 N HN 0.388 nan 8.380 nan 0.000 0.556 78 R N -1.236 119.224 120.500 -0.068 0.000 2.080 78 R HA 0.018 4.358 4.340 -0.000 0.000 0.222 78 R C 2.195 178.481 176.300 -0.023 0.000 1.107 78 R CA 1.104 57.183 56.100 -0.035 0.000 0.980 78 R CB -0.410 29.867 30.300 -0.039 0.000 0.879 78 R HN 0.316 nan 8.270 nan 0.000 0.439 79 M N 1.550 121.113 119.600 -0.062 0.000 2.089 79 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 79 M C 2.138 178.447 176.300 0.015 0.000 1.071 79 M CA 2.023 57.294 55.300 -0.050 0.000 1.096 79 M CB -0.431 32.105 32.600 -0.107 0.000 1.330 79 M HN 0.146 nan 8.290 nan 0.000 0.403 80 A N -0.334 122.486 122.820 0.000 0.000 1.877 80 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 80 A C 2.427 180.035 177.584 0.040 0.000 1.186 80 A CA 2.314 54.363 52.037 0.021 0.000 0.620 80 A CB -1.588 17.415 19.000 0.004 0.000 0.822 80 A HN 0.711 nan 8.150 nan 0.000 0.443 81 A N -1.007 121.834 122.820 0.035 0.000 1.917 81 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 81 A C 2.443 180.077 177.584 0.084 0.000 1.182 81 A CA 1.983 54.053 52.037 0.054 0.000 0.633 81 A CB -1.460 17.569 19.000 0.049 0.000 0.819 81 A HN 0.904 nan 8.150 nan 0.000 0.448 82 C N -0.668 118.688 119.300 0.093 0.000 2.466 82 C HA 0.047 4.507 4.460 -0.000 0.000 0.278 82 C C 2.593 177.662 174.990 0.131 0.000 1.288 82 C CA 0.928 60.020 59.018 0.124 0.000 1.722 82 C CB -1.561 26.277 27.740 0.164 0.000 2.017 82 C HN 0.587 nan 8.230 nan 0.000 0.488 83 L N 0.613 121.918 121.223 0.135 0.000 1.990 83 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 83 L C 3.074 179.991 176.870 0.079 0.000 1.072 83 L CA 2.118 57.023 54.840 0.109 0.000 0.755 83 L CB -0.963 41.157 42.059 0.101 0.000 0.889 83 L HN 0.383 nan 8.230 nan 0.000 0.432 84 R N 0.152 120.695 120.500 0.071 0.000 2.117 84 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 84 R C 1.786 178.130 176.300 0.073 0.000 1.143 84 R CA 2.182 58.319 56.100 0.061 0.000 0.968 84 R CB -0.242 30.091 30.300 0.055 0.000 0.863 84 R HN 0.403 nan 8.270 nan 0.000 0.444 85 D N -0.150 120.309 120.400 0.098 0.000 2.097 85 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 85 D C 2.026 178.391 176.300 0.107 0.000 0.984 85 D CA 1.067 55.141 54.000 0.124 0.000 0.826 85 D CB -0.140 40.778 40.800 0.196 0.000 0.973 85 D HN 0.132 nan 8.370 nan 0.000 0.460 86 M N 0.562 120.216 119.600 0.090 0.000 2.110 86 M HA -0.197 4.283 4.480 -0.000 0.000 0.257 86 M C 2.184 178.521 176.300 0.061 0.000 1.071 86 M CA 1.457 56.800 55.300 0.071 0.000 1.096 86 M CB -1.025 31.602 32.600 0.045 0.000 1.300 86 M HN 0.168 nan 8.290 nan 0.000 0.411 87 E N 0.527 120.755 120.200 0.047 0.000 2.058 87 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 87 E C 2.057 178.658 176.600 0.003 0.000 0.997 87 E CA 1.326 57.738 56.400 0.020 0.000 0.801 87 E CB -0.096 29.613 29.700 0.014 0.000 0.746 87 E HN 0.471 nan 8.360 nan 0.000 0.450 88 I N 0.759 121.351 120.570 0.037 0.000 2.091 88 I HA -0.348 3.822 4.170 -0.000 0.000 0.239 88 I C 2.523 178.703 176.117 0.106 0.000 1.061 88 I CA 1.281 62.627 61.300 0.076 0.000 1.317 88 I CB -0.297 37.786 38.000 0.138 0.000 1.031 88 I HN 0.203 nan 8.210 nan 0.000 0.401 89 I N -0.078 120.547 120.570 0.091 0.000 2.194 89 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 89 I C 2.451 178.563 176.117 -0.008 0.000 1.093 89 I CA 1.291 62.630 61.300 0.066 0.000 1.355 89 I CB -0.325 37.721 38.000 0.076 0.000 1.046 89 I HN 0.248 nan 8.210 nan 0.000 0.413 90 L N 0.851 122.068 121.223 -0.011 0.000 1.994 90 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 90 L C 2.644 179.399 176.870 -0.191 0.000 1.071 90 L CA 1.841 56.642 54.840 -0.066 0.000 0.745 90 L CB -0.655 41.413 42.059 0.016 0.000 0.892 90 L HN 0.102 nan 8.230 nan 0.000 0.431 91 R N -1.881 118.469 120.500 -0.250 0.000 2.096 91 R HA -0.256 4.084 4.340 -0.000 0.000 0.240 91 R C 2.334 178.143 176.300 -0.818 0.000 1.139 91 R CA 2.321 58.099 56.100 -0.537 0.000 0.952 91 R CB -0.614 29.337 30.300 -0.582 0.000 0.854 91 R HN 0.442 nan 8.270 nan 0.000 0.436 92 Y N -0.395 119.622 120.300 -0.472 0.000 2.293 92 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 92 Y C 2.279 177.989 175.900 -0.316 0.000 1.137 92 Y CA 1.198 59.066 58.100 -0.387 0.000 1.202 92 Y CB -0.152 38.208 38.460 -0.168 0.000 0.990 92 Y HN -0.086 nan 8.280 nan 0.000 0.537 93 V N -0.182 119.605 119.914 -0.212 0.000 2.407 93 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 93 V C 2.513 178.476 176.094 -0.218 0.000 1.055 93 V CA 2.352 64.473 62.300 -0.299 0.000 1.049 93 V CB -1.241 30.207 31.823 -0.626 0.000 0.662 93 V HN 0.658 nan 8.190 nan 0.000 0.455 94 T N -2.032 112.387 114.554 -0.226 0.000 2.746 94 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 94 T C 1.867 176.589 174.700 0.037 0.000 1.039 94 T CA 1.727 63.772 62.100 -0.093 0.000 1.142 94 T CB -0.576 68.230 68.868 -0.104 0.000 0.866 94 T HN 0.378 nan 8.240 nan 0.000 0.444 95 Y N 2.562 122.806 120.300 -0.093 0.000 2.081 95 Y HA 0.051 4.601 4.550 -0.000 0.000 0.280 95 Y C 3.242 179.132 175.900 -0.016 0.000 1.163 95 Y CA 0.155 58.220 58.100 -0.058 0.000 1.135 95 Y CB -1.679 36.723 38.460 -0.097 0.000 0.970 95 Y HN 0.376 nan 8.280 nan 0.000 0.498 96 A N 0.160 122.983 122.820 0.005 0.000 1.869 96 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 96 A C 2.578 180.042 177.584 -0.201 0.000 1.203 96 A CA 2.868 54.699 52.037 -0.343 0.000 0.638 96 A CB -1.380 17.006 19.000 -1.024 0.000 0.831 96 A HN 0.245 nan 8.150 nan 0.000 0.450 97 V N -1.257 118.666 119.914 0.015 0.000 2.252 97 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 97 V C 2.297 178.512 176.094 0.201 0.000 1.056 97 V CA 2.418 64.876 62.300 0.263 0.000 1.022 97 V CB -1.072 30.905 31.823 0.256 0.000 0.641 97 V HN 0.626 nan 8.190 nan 0.000 0.445 98 F N 1.207 121.195 119.950 0.062 0.000 2.087 98 F HA -0.277 4.250 4.527 0.000 0.000 0.299 98 F C 2.143 177.958 175.800 0.025 0.000 1.100 98 F CA 1.948 59.978 58.000 0.050 0.000 1.226 98 F CB -0.223 38.814 39.000 0.063 0.000 0.983 98 F HN 0.105 nan 8.300 nan 0.000 0.479 99 A N -0.407 122.503 122.820 0.150 0.000 2.218 99 A HA 0.321 4.641 4.320 -0.000 0.000 0.209 99 A C 1.721 179.276 177.584 -0.048 0.000 1.168 99 A CA 0.668 52.717 52.037 0.020 0.000 0.804 99 A CB -1.259 17.809 19.000 0.114 0.000 0.834 99 A HN 0.934 nan 8.150 nan 0.000 0.482 100 G N -0.539 108.258 108.800 -0.005 0.000 2.283 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 100 G C -0.235 174.708 174.900 0.072 0.000 1.029 100 G CA 0.812 45.932 45.100 0.034 0.000 0.840 100 G HN 0.746 nan 8.290 nan 0.000 0.505 101 D N -2.314 118.121 120.400 0.059 0.000 2.886 101 D HA 0.642 5.282 4.640 -0.000 0.000 0.216 101 D C 0.821 177.106 176.300 -0.024 0.000 1.256 101 D CA 0.375 54.421 54.000 0.077 0.000 0.844 101 D CB 0.629 41.493 40.800 0.106 0.000 1.669 101 D HN 0.442 nan 8.370 nan 0.000 0.513 102 A N 1.936 124.781 122.820 0.042 0.000 2.172 102 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 102 A C 1.955 179.522 177.584 -0.029 0.000 1.154 102 A CA 1.633 53.639 52.037 -0.051 0.000 0.701 102 A CB -0.644 18.440 19.000 0.139 0.000 0.789 102 A HN 0.577 nan 8.150 nan 0.000 0.465 103 S N 0.643 116.365 115.700 0.037 0.000 2.359 103 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 103 S C 2.132 176.724 174.600 -0.013 0.000 1.035 103 S CA 1.361 59.580 58.200 0.033 0.000 1.018 103 S CB -0.924 62.321 63.200 0.076 0.000 0.876 103 S HN 0.962 nan 8.310 nan 0.000 0.448 104 A N 2.044 124.867 122.820 0.005 0.000 1.903 104 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 104 A C 2.293 179.910 177.584 0.055 0.000 1.191 104 A CA 1.954 54.031 52.037 0.066 0.000 0.638 104 A CB -1.000 18.092 19.000 0.153 0.000 0.823 104 A HN 0.570 nan 8.150 nan 0.000 0.451 105 L N -0.669 120.560 121.223 0.009 0.000 2.023 105 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 105 L C 2.293 179.097 176.870 -0.110 0.000 1.073 105 L CA 2.263 57.075 54.840 -0.048 0.000 0.745 105 L CB -0.635 41.378 42.059 -0.078 0.000 0.900 105 L HN 0.339 nan 8.230 nan 0.000 0.435 106 E N 0.300 120.462 120.200 -0.065 0.000 2.033 106 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 106 E C 1.914 178.461 176.600 -0.088 0.000 1.011 106 E CA 1.769 58.136 56.400 -0.055 0.000 0.815 106 E CB -0.474 29.219 29.700 -0.012 0.000 0.755 106 E HN 0.582 nan 8.360 nan 0.000 0.451 107 D N 0.115 120.463 120.400 -0.086 0.000 2.077 107 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 107 D C 1.939 178.152 176.300 -0.144 0.000 0.986 107 D CA 1.077 55.018 54.000 -0.099 0.000 0.829 107 D CB -0.281 40.465 40.800 -0.090 0.000 0.983 107 D HN 0.108 nan 8.370 nan 0.000 0.453 108 R N -0.857 119.527 120.500 -0.192 0.000 2.310 108 R HA 0.182 4.522 4.340 -0.000 0.000 0.202 108 R C 1.362 177.350 176.300 -0.520 0.000 0.933 108 R CA 0.042 55.979 56.100 -0.271 0.000 1.054 108 R CB 0.298 30.520 30.300 -0.128 0.000 0.985 108 R HN 0.234 nan 8.270 nan 0.000 0.489 109 C N -1.223 117.762 119.300 -0.526 0.000 2.947 109 C HA 0.249 4.709 4.460 -0.000 0.000 0.453 109 C C 1.970 176.791 174.990 -0.283 0.000 1.467 109 C CA -0.227 58.464 59.018 -0.546 0.000 2.442 109 C CB -0.312 26.935 27.740 -0.823 0.000 2.794 109 C HN 0.333 nan 8.230 nan 0.000 0.543 110 L N 1.864 122.963 121.223 -0.206 0.000 2.109 110 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 110 L C 0.729 177.532 176.870 -0.111 0.000 1.086 110 L CA 0.932 55.698 54.840 -0.124 0.000 0.760 110 L CB -0.921 41.096 42.059 -0.070 0.000 0.910 110 L HN 0.467 nan 8.230 nan 0.000 0.437 111 N N 0.841 119.474 118.700 -0.111 0.000 2.440 111 N HA 0.117 4.857 4.740 -0.000 0.000 0.265 111 N C 0.982 176.434 175.510 -0.097 0.000 1.239 111 N CA 1.184 54.182 53.050 -0.087 0.000 0.909 111 N CB 0.724 39.164 38.487 -0.079 0.000 1.066 111 N HN 0.350 nan 8.380 nan 0.000 0.474 112 G N 2.671 111.423 108.800 -0.080 0.000 2.205 112 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 112 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 112 G C 0.784 175.610 174.900 -0.123 0.000 0.980 112 G CA 0.481 45.531 45.100 -0.084 0.000 0.632 112 G HN 0.585 nan 8.290 nan 0.000 0.533 113 L N 1.177 122.303 121.223 -0.161 0.000 2.046 113 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 113 L C 2.757 179.471 176.870 -0.259 0.000 1.077 113 L CA 2.980 57.651 54.840 -0.281 0.000 0.747 113 L CB -0.630 41.256 42.059 -0.288 0.000 0.896 113 L HN 0.460 nan 8.230 nan 0.000 0.432 114 R N -0.304 120.138 120.500 -0.097 0.000 2.103 114 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 114 R C 1.907 178.215 176.300 0.014 0.000 1.142 114 R CA 1.945 58.049 56.100 0.007 0.000 0.960 114 R CB -0.317 29.999 30.300 0.027 0.000 0.858 114 R HN 0.624 nan 8.270 nan 0.000 0.439 115 E N -0.537 119.647 120.200 -0.026 0.000 2.230 115 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 115 E C 1.720 178.310 176.600 -0.018 0.000 0.987 115 E CA 1.239 57.633 56.400 -0.010 0.000 0.841 115 E CB -0.398 29.294 29.700 -0.015 0.000 0.783 115 E HN 0.310 nan 8.360 nan 0.000 0.481 116 T N 1.190 115.698 114.554 -0.078 0.000 2.746 116 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 116 T C 1.552 176.260 174.700 0.014 0.000 1.039 116 T CA 1.365 63.416 62.100 -0.082 0.000 1.142 116 T CB -0.362 68.391 68.868 -0.192 0.000 0.866 116 T HN 0.117 nan 8.240 nan 0.000 0.444 117 Y N 1.421 121.724 120.300 0.006 0.000 2.109 117 Y HA -0.066 4.484 4.550 -0.000 0.000 0.285 117 Y C 3.089 178.996 175.900 0.012 0.000 1.131 117 Y CA 0.334 58.441 58.100 0.011 0.000 1.121 117 Y CB -1.335 37.133 38.460 0.014 0.000 0.987 117 Y HN 0.166 nan 8.280 nan 0.000 0.495 118 S N -0.172 115.630 115.700 0.170 0.000 2.372 118 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 118 S C 2.281 176.925 174.600 0.073 0.000 1.044 118 S CA 1.634 59.892 58.200 0.097 0.000 1.050 118 S CB -0.622 62.618 63.200 0.067 0.000 0.901 118 S HN 0.467 nan 8.310 nan 0.000 0.447 119 A N 0.638 123.495 122.820 0.062 0.000 1.969 119 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 119 A C 2.203 179.819 177.584 0.052 0.000 1.169 119 A CA 1.134 53.197 52.037 0.044 0.000 0.635 119 A CB -0.560 18.457 19.000 0.028 0.000 0.810 119 A HN 0.578 nan 8.150 nan 0.000 0.445 120 L N -1.668 119.602 121.223 0.078 0.000 2.179 120 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 120 L C 1.769 178.680 176.870 0.067 0.000 1.096 120 L CA 0.859 55.746 54.840 0.079 0.000 0.779 120 L CB -0.189 41.942 42.059 0.121 0.000 0.922 120 L HN 0.601 nan 8.230 nan 0.000 0.443 121 G N -0.211 108.631 108.800 0.071 0.000 2.134 121 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 121 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 121 G C 0.196 175.116 174.900 0.034 0.000 0.993 121 G CA 0.030 45.158 45.100 0.048 0.000 0.669 121 G HN 0.214 nan 8.290 nan 0.000 0.519 122 T N 3.225 117.805 114.554 0.043 0.000 2.832 122 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 122 T C -1.936 172.703 174.700 -0.101 0.000 0.968 122 T CA -0.564 61.499 62.100 -0.062 0.000 1.107 122 T CB 1.892 70.652 68.868 -0.179 0.000 0.916 122 T HN 0.206 nan 8.240 nan 0.000 0.517 123 P HA 0.191 nan 4.420 nan 0.000 0.279 123 P C 1.072 178.287 177.300 -0.142 0.000 1.318 123 P CA -0.214 62.836 63.100 -0.084 0.000 0.819 123 P CB 0.782 32.453 31.700 -0.047 0.000 0.927 124 G N 3.951 112.702 108.800 -0.082 0.000 2.459 124 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 124 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 124 G C 1.582 176.462 174.900 -0.034 0.000 1.183 124 G CA 1.076 46.146 45.100 -0.049 0.000 0.776 124 G HN 0.530 nan 8.290 nan 0.000 0.552 125 S N 0.721 116.414 115.700 -0.013 0.000 2.402 125 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 125 S C 2.415 177.004 174.600 -0.018 0.000 1.030 125 S CA 1.875 60.072 58.200 -0.004 0.000 1.003 125 S CB -0.467 62.733 63.200 0.000 0.000 0.813 125 S HN 0.279 nan 8.310 nan 0.000 0.477 126 S N 1.450 117.128 115.700 -0.038 0.000 2.355 126 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 126 S C 2.058 176.624 174.600 -0.057 0.000 1.031 126 S CA 1.125 59.300 58.200 -0.042 0.000 0.993 126 S CB -0.662 62.515 63.200 -0.037 0.000 0.859 126 S HN 0.427 nan 8.310 nan 0.000 0.453 127 V N 2.478 122.337 119.914 -0.093 0.000 2.278 127 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 127 V C 2.689 178.783 176.094 -0.001 0.000 1.062 127 V CA 1.919 64.177 62.300 -0.070 0.000 1.038 127 V CB -1.356 30.396 31.823 -0.118 0.000 0.646 127 V HN 0.555 nan 8.190 nan 0.000 0.447 128 A N -0.461 122.368 122.820 0.014 0.000 1.908 128 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 128 A C 2.403 179.997 177.584 0.016 0.000 1.181 128 A CA 2.296 54.354 52.037 0.035 0.000 0.627 128 A CB -0.757 18.264 19.000 0.036 0.000 0.818 128 A HN 0.357 nan 8.150 nan 0.000 0.445 129 V N -0.173 119.736 119.914 -0.009 0.000 2.343 129 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 129 V C 2.820 178.889 176.094 -0.042 0.000 1.051 129 V CA 1.901 64.186 62.300 -0.025 0.000 1.036 129 V CB -1.463 30.340 31.823 -0.034 0.000 0.654 129 V HN 0.632 nan 8.190 nan 0.000 0.451 130 G N -0.043 108.725 108.800 -0.054 0.000 2.491 130 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 130 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 130 G C 1.701 176.592 174.900 -0.014 0.000 1.180 130 G CA 1.382 46.441 45.100 -0.068 0.000 0.774 130 G HN 0.362 nan 8.290 nan 0.000 0.562 131 V N 1.701 121.638 119.914 0.038 0.000 2.287 131 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 131 V C 3.186 179.329 176.094 0.081 0.000 1.053 131 V CA 2.223 64.594 62.300 0.118 0.000 1.027 131 V CB -1.227 30.687 31.823 0.153 0.000 0.646 131 V HN 0.475 nan 8.190 nan 0.000 0.447 132 G N -0.314 108.501 108.800 0.025 0.000 2.469 132 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 132 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 132 G C 1.647 176.487 174.900 -0.100 0.000 1.150 132 G CA 1.100 46.179 45.100 -0.035 0.000 0.763 132 G HN 0.508 nan 8.290 nan 0.000 0.561 133 K N -0.409 119.941 120.400 -0.083 0.000 2.097 133 K HA 0.071 4.391 4.320 -0.000 0.000 0.206 133 K C 2.630 179.148 176.600 -0.136 0.000 1.049 133 K CA 1.139 57.364 56.287 -0.102 0.000 0.933 133 K CB -0.222 32.224 32.500 -0.089 0.000 0.717 133 K HN 0.285 nan 8.250 nan 0.000 0.442 134 M N 0.933 120.464 119.600 -0.115 0.000 2.213 134 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 134 M C 2.304 178.331 176.300 -0.456 0.000 1.062 134 M CA 1.379 56.605 55.300 -0.123 0.000 1.105 134 M CB -0.099 32.554 32.600 0.088 0.000 1.385 134 M HN 0.048 nan 8.290 nan 0.000 0.417 135 K N 0.687 120.634 120.400 -0.755 0.000 2.009 135 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 135 K C 1.743 177.966 176.600 -0.628 0.000 1.049 135 K CA 1.652 57.156 56.287 -1.305 0.000 0.929 135 K CB -0.142 31.904 32.500 -0.757 0.000 0.714 135 K HN 0.385 nan 8.250 nan 0.000 0.440 136 E N -0.410 119.582 120.200 -0.347 0.000 2.085 136 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 136 E C 1.850 178.349 176.600 -0.169 0.000 0.994 136 E CA 1.159 57.436 56.400 -0.205 0.000 0.801 136 E CB -0.042 29.576 29.700 -0.138 0.000 0.743 136 E HN 0.420 nan 8.360 nan 0.000 0.453 137 A N 1.028 123.748 122.820 -0.167 0.000 1.929 137 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 137 A C 2.313 179.843 177.584 -0.091 0.000 1.176 137 A CA 1.339 53.313 52.037 -0.104 0.000 0.628 137 A CB -0.409 18.543 19.000 -0.080 0.000 0.816 137 A HN 0.301 nan 8.150 nan 0.000 0.444 138 A N 0.221 122.960 122.820 -0.136 0.000 1.865 138 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 138 A C 2.173 179.737 177.584 -0.032 0.000 1.191 138 A CA 1.585 53.595 52.037 -0.044 0.000 0.623 138 A CB -0.764 18.242 19.000 0.011 0.000 0.826 138 A HN 0.465 nan 8.150 nan 0.000 0.444 139 L N -0.769 120.396 121.223 -0.096 0.000 1.990 139 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 139 L C 3.168 180.019 176.870 -0.032 0.000 1.072 139 L CA 1.388 56.198 54.840 -0.051 0.000 0.755 139 L CB -0.788 41.224 42.059 -0.079 0.000 0.889 139 L HN 0.469 nan 8.230 nan 0.000 0.432 140 A N 0.350 123.142 122.820 -0.047 0.000 1.892 140 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 140 A C 2.212 179.787 177.584 -0.014 0.000 1.188 140 A CA 2.024 54.044 52.037 -0.030 0.000 0.631 140 A CB -0.857 18.122 19.000 -0.036 0.000 0.822 140 A HN 0.406 nan 8.150 nan 0.000 0.447 141 I N -0.200 120.364 120.570 -0.010 0.000 2.264 141 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 141 I C 2.586 178.712 176.117 0.016 0.000 1.111 141 I CA 1.756 63.059 61.300 0.006 0.000 1.382 141 I CB -0.404 37.604 38.000 0.013 0.000 1.060 141 I HN 0.409 nan 8.210 nan 0.000 0.418 142 V N 0.469 120.397 119.914 0.023 0.000 2.323 142 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 142 V C 1.953 178.059 176.094 0.020 0.000 1.041 142 V CA 1.842 64.161 62.300 0.031 0.000 1.025 142 V CB -0.722 31.131 31.823 0.049 0.000 0.656 142 V HN 0.385 nan 8.190 nan 0.000 0.451 143 N N 1.222 119.928 118.700 0.011 0.000 2.585 143 N HA -0.088 4.651 4.740 -0.000 0.000 0.188 143 N C 0.474 175.986 175.510 0.003 0.000 1.102 143 N CA 1.133 54.186 53.050 0.005 0.000 0.920 143 N CB -0.710 37.776 38.487 -0.002 0.000 0.963 143 N HN 0.779 nan 8.380 nan 0.000 0.447 144 D N 1.265 121.667 120.400 0.004 0.000 2.417 144 D HA 0.045 4.685 4.640 -0.000 0.000 0.250 144 D C -1.600 174.703 176.300 0.005 0.000 1.166 144 D CA -1.485 52.517 54.000 0.003 0.000 0.881 144 D CB 1.175 41.976 40.800 0.003 0.000 1.164 144 D HN 0.034 nan 8.370 nan 0.000 0.467 145 P HA 0.136 nan 4.420 nan 0.000 0.231 145 P C -0.217 177.086 177.300 0.006 0.000 1.168 145 P CA 0.019 63.122 63.100 0.005 0.000 0.779 145 P CB 0.096 31.798 31.700 0.003 0.000 0.844 146 A N 0.574 123.397 122.820 0.005 0.000 2.561 146 A HA 0.389 4.709 4.320 -0.000 0.000 0.234 146 A C 1.596 179.185 177.584 0.008 0.000 1.055 146 A CA 0.655 52.696 52.037 0.006 0.000 0.756 146 A CB -1.225 17.778 19.000 0.005 0.000 0.986 146 A HN 0.364 nan 8.150 nan 0.000 0.505 147 G N 0.327 109.132 108.800 0.008 0.000 2.233 147 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.270 147 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.270 147 G C 0.001 174.908 174.900 0.011 0.000 1.011 147 G CA 0.932 46.038 45.100 0.009 0.000 0.762 147 G HN 1.262 nan 8.290 nan 0.000 0.511 148 I N -0.676 119.901 120.570 0.011 0.000 2.913 148 I HA 0.377 4.547 4.170 -0.000 0.000 0.302 148 I C 0.329 176.453 176.117 0.011 0.000 1.246 148 I CA -0.857 60.450 61.300 0.012 0.000 1.010 148 I CB 1.797 39.806 38.000 0.015 0.000 1.259 148 I HN 0.003 nan 8.210 nan 0.000 0.434 149 T N 6.419 120.980 114.554 0.011 0.000 2.871 149 T HA 0.156 4.506 4.350 -0.000 0.000 0.296 149 T C -2.325 172.380 174.700 0.009 0.000 0.998 149 T CA -0.343 61.763 62.100 0.010 0.000 1.162 149 T CB -0.152 68.722 68.868 0.010 0.000 0.947 149 T HN 0.287 nan 8.240 nan 0.000 0.536 150 P HA 0.517 nan 4.420 nan 0.000 0.271 150 P C 0.197 177.501 177.300 0.006 0.000 1.218 150 P CA -0.157 62.946 63.100 0.006 0.000 0.780 150 P CB 0.746 32.449 31.700 0.005 0.000 0.901 151 G N 0.391 109.195 108.800 0.005 0.000 2.548 151 G HA2 0.400 4.360 3.960 -0.000 0.000 0.301 151 G HA3 0.400 4.360 3.960 -0.000 0.000 0.301 151 G C -1.989 172.914 174.900 0.004 0.000 1.349 151 G CA -0.554 44.548 45.100 0.005 0.000 0.792 151 G HN 0.488 nan 8.290 nan 0.000 0.481 152 D N -1.251 119.150 120.400 0.002 0.000 2.317 152 D HA 0.483 5.123 4.640 -0.000 0.000 0.234 152 D C 0.436 176.737 176.300 0.002 0.000 1.112 152 D CA -0.380 53.621 54.000 0.001 0.000 0.840 152 D CB 1.062 41.861 40.800 -0.001 0.000 1.078 152 D HN 0.308 nan 8.370 nan 0.000 0.486 153 C N 2.905 122.207 119.300 0.002 0.000 2.778 153 C HA 0.126 4.586 4.460 -0.000 0.000 0.294 153 C C 2.208 177.198 174.990 0.000 0.000 1.331 153 C CA 0.159 59.180 59.018 0.004 0.000 1.741 153 C CB -1.611 26.135 27.740 0.009 0.000 2.106 153 C HN 0.801 nan 8.230 nan 0.000 0.603 154 S N 1.450 117.147 115.700 -0.004 0.000 2.383 154 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 154 S C 1.990 176.583 174.600 -0.012 0.000 1.026 154 S CA 1.374 59.570 58.200 -0.007 0.000 0.981 154 S CB -0.236 62.959 63.200 -0.008 0.000 0.818 154 S HN 0.580 nan 8.310 nan 0.000 0.472 155 A N 2.068 124.880 122.820 -0.013 0.000 1.858 155 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 155 A C 2.246 179.814 177.584 -0.026 0.000 1.190 155 A CA 1.587 53.612 52.037 -0.020 0.000 0.617 155 A CB -1.132 17.857 19.000 -0.018 0.000 0.827 155 A HN 0.525 nan 8.150 nan 0.000 0.443 156 L N -0.033 121.181 121.223 -0.015 0.000 1.990 156 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 156 L C 2.791 179.655 176.870 -0.010 0.000 1.072 156 L CA 2.392 57.227 54.840 -0.009 0.000 0.755 156 L CB -0.892 41.173 42.059 0.010 0.000 0.889 156 L HN 0.398 nan 8.230 nan 0.000 0.432 157 A N -2.036 120.782 122.820 -0.002 0.000 1.948 157 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 157 A C 2.550 180.125 177.584 -0.015 0.000 1.177 157 A CA 2.237 54.276 52.037 0.002 0.000 0.636 157 A CB -1.113 17.886 19.000 -0.002 0.000 0.815 157 A HN 0.527 nan 8.150 nan 0.000 0.449 158 S N -1.219 114.460 115.700 -0.034 0.000 2.387 158 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 158 S C 2.030 176.572 174.600 -0.097 0.000 1.026 158 S CA 1.391 59.561 58.200 -0.049 0.000 0.972 158 S CB -0.279 62.895 63.200 -0.042 0.000 0.814 158 S HN 0.698 nan 8.310 nan 0.000 0.477 159 E N 0.303 120.423 120.200 -0.134 0.000 2.072 159 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 159 E C 1.960 178.287 176.600 -0.455 0.000 0.985 159 E CA 1.234 57.460 56.400 -0.291 0.000 0.801 159 E CB -0.169 29.393 29.700 -0.229 0.000 0.750 159 E HN 0.575 nan 8.360 nan 0.000 0.452 160 I N 1.024 121.489 120.570 -0.174 0.000 2.163 160 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 160 I C 2.668 178.871 176.117 0.143 0.000 1.081 160 I CA 0.979 62.292 61.300 0.021 0.000 1.353 160 I CB -0.441 37.660 38.000 0.169 0.000 1.054 160 I HN 0.164 nan 8.210 nan 0.000 0.407 161 A N 1.192 124.071 122.820 0.099 0.000 1.903 161 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 161 A C 2.444 180.087 177.584 0.099 0.000 1.191 161 A CA 2.365 54.472 52.037 0.116 0.000 0.638 161 A CB -1.710 17.303 19.000 0.021 0.000 0.823 161 A HN 0.500 nan 8.150 nan 0.000 0.451 162 G N -1.523 107.245 108.800 -0.052 0.000 2.513 162 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 162 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 162 G C 1.431 176.356 174.900 0.042 0.000 1.160 162 G CA 1.425 46.483 45.100 -0.071 0.000 0.767 162 G HN 0.539 nan 8.290 nan 0.000 0.571 163 Y N -0.012 120.329 120.300 0.068 0.000 2.145 163 Y HA 0.046 4.596 4.550 -0.000 0.000 0.286 163 Y C 2.593 178.486 175.900 -0.011 0.000 1.145 163 Y CA 0.292 58.389 58.100 -0.006 0.000 1.148 163 Y CB -1.186 37.225 38.460 -0.082 0.000 0.981 163 Y HN 0.181 nan 8.280 nan 0.000 0.507 164 F N 0.523 120.573 119.950 0.167 0.000 2.126 164 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 164 F C 2.125 177.968 175.800 0.072 0.000 1.096 164 F CA 1.778 59.837 58.000 0.097 0.000 1.255 164 F CB -0.493 38.543 39.000 0.060 0.000 0.997 164 F HN 0.031 nan 8.300 nan 0.000 0.479 165 D N -0.316 120.233 120.400 0.249 0.000 2.144 165 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 165 D C 2.359 178.729 176.300 0.117 0.000 0.978 165 D CA 0.943 55.031 54.000 0.146 0.000 0.833 165 D CB -0.242 40.615 40.800 0.095 0.000 0.961 165 D HN 0.349 nan 8.370 nan 0.000 0.470 166 R N 0.670 121.243 120.500 0.121 0.000 2.161 166 R HA 0.202 4.542 4.340 -0.000 0.000 0.213 166 R C 2.083 178.431 176.300 0.081 0.000 1.055 166 R CA 0.957 57.114 56.100 0.094 0.000 0.996 166 R CB -0.392 29.965 30.300 0.096 0.000 0.901 166 R HN -0.003 nan 8.270 nan 0.000 0.456 167 A N 2.306 125.178 122.820 0.087 0.000 1.859 167 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 167 A C 2.604 180.242 177.584 0.090 0.000 1.198 167 A CA 2.162 54.241 52.037 0.071 0.000 0.629 167 A CB -0.960 18.080 19.000 0.066 0.000 0.830 167 A HN 0.520 nan 8.150 nan 0.000 0.446 168 A N -0.223 122.665 122.820 0.112 0.000 1.851 168 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 168 A C 2.579 180.209 177.584 0.077 0.000 1.195 168 A CA 2.766 54.861 52.037 0.097 0.000 0.622 168 A CB -1.339 17.717 19.000 0.093 0.000 0.831 168 A HN 1.328 nan 8.150 nan 0.000 0.444 169 A N -0.322 122.539 122.820 0.069 0.000 1.986 169 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 169 A C 2.335 179.951 177.584 0.053 0.000 1.171 169 A CA 2.213 54.283 52.037 0.055 0.000 0.640 169 A CB -0.968 18.063 19.000 0.051 0.000 0.811 169 A HN 1.285 nan 8.150 nan 0.000 0.451 170 A N -0.594 122.259 122.820 0.055 0.000 2.239 170 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 170 A C 1.457 179.076 177.584 0.058 0.000 1.171 170 A CA 1.446 53.509 52.037 0.043 0.000 0.768 170 A CB -0.625 18.390 19.000 0.025 0.000 0.790 170 A HN 1.267 nan 8.150 nan 0.000 0.478 171 V N -4.160 115.806 119.914 0.087 0.000 3.199 171 V HA 0.345 4.465 4.120 -0.000 0.000 0.331 171 V C 0.149 176.306 176.094 0.105 0.000 1.446 171 V CA 0.060 62.441 62.300 0.135 0.000 1.120 171 V CB -0.603 31.357 31.823 0.229 0.000 1.051 171 V HN 0.171 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 63.223 63.200 0.039 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517