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 2fcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIGIFFSTST GNTTEVADFI GKTLGAKADA PIDVDDVTDP QALKDYDLLF DATA SEQUENCE LGAPTWNTGA DTERSGTSWD EFLYDKLPEV DMKDLPVAIF GLGDAEGYPD DATA SEQUENCE NFCDAIEEIH DCFAKQGAKP VGFSNPDDYD YEESKSVRDG KFLGLPLDMV DATA SEQUENCE NDQIPMEKRV AGWVEAVVSE TGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.797 176.600 0.329 0.000 0.988 1 K CA 0.000 56.401 56.287 0.190 0.000 0.838 1 K CB 0.000 32.598 32.500 0.163 0.000 1.064 2 I N 2.580 123.312 120.570 0.270 0.000 2.377 2 I HA 0.593 4.763 4.170 -0.000 0.000 0.293 2 I C 0.712 176.835 176.117 0.009 0.000 0.987 2 I CA -0.751 60.662 61.300 0.187 0.000 1.185 2 I CB 2.096 40.191 38.000 0.158 0.000 1.341 2 I HN 0.680 nan 8.210 nan 0.000 0.455 3 G N 6.386 114.982 108.800 -0.340 0.000 2.417 3 G HA2 0.792 4.751 3.960 -0.000 0.000 0.334 3 G HA3 0.792 4.751 3.960 -0.000 0.000 0.334 3 G C -0.856 173.910 174.900 -0.223 0.000 1.150 3 G CA -0.487 44.098 45.100 -0.858 0.000 0.923 3 G HN 0.497 nan 8.290 nan 0.000 0.485 4 I N 0.885 121.262 120.570 -0.322 0.000 2.439 4 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 4 I C -1.253 174.777 176.117 -0.146 0.000 1.023 4 I CA -0.371 60.929 61.300 0.001 0.000 1.100 4 I CB 1.653 39.663 38.000 0.017 0.000 1.238 4 I HN 0.221 nan 8.210 nan 0.000 0.445 5 F N 7.002 127.104 119.950 0.253 0.000 2.520 5 F HA 0.680 5.207 4.527 0.000 0.000 0.322 5 F C -0.133 175.908 175.800 0.401 0.000 1.103 5 F CA -0.669 57.447 58.000 0.194 0.000 0.926 5 F CB 1.829 40.859 39.000 0.050 0.000 1.154 5 F HN 0.344 nan 8.300 nan 0.000 0.453 6 F N -0.057 119.989 119.950 0.161 0.000 2.789 6 F HA 0.854 5.381 4.527 -0.000 0.000 0.319 6 F C -1.080 174.672 175.800 -0.079 0.000 1.168 6 F CA -1.235 56.895 58.000 0.216 0.000 0.934 6 F CB 1.518 40.641 39.000 0.205 0.000 1.375 6 F HN 0.323 nan 8.300 nan 0.000 0.480 7 S N -0.550 115.103 115.700 -0.077 0.000 2.596 7 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 7 S C -1.385 173.338 174.600 0.206 0.000 1.155 7 S CA -0.026 58.015 58.200 -0.265 0.000 0.827 7 S CB 1.927 64.893 63.200 -0.389 0.000 1.130 7 S HN 1.187 nan 8.310 nan 0.000 0.467 8 T N -0.286 114.338 114.554 0.117 0.000 2.769 8 T HA 0.585 4.935 4.350 -0.000 0.000 0.306 8 T C 0.135 174.864 174.700 0.049 0.000 1.400 8 T CA 0.309 62.529 62.100 0.199 0.000 1.007 8 T CB 1.311 70.363 68.868 0.306 0.000 1.392 8 T HN 0.535 nan 8.240 nan 0.000 0.500 9 S N -0.462 115.261 115.700 0.040 0.000 2.807 9 S HA 0.155 4.625 4.470 -0.000 0.000 0.247 9 S C 1.516 176.097 174.600 -0.033 0.000 1.078 9 S CA 1.142 59.228 58.200 -0.190 0.000 0.867 9 S CB -0.142 62.584 63.200 -0.791 0.000 0.797 9 S HN 0.935 nan 8.310 nan 0.000 0.515 10 T N -1.896 112.755 114.554 0.162 0.000 3.134 10 T HA 0.505 4.855 4.350 -0.000 0.000 0.260 10 T C 1.363 176.159 174.700 0.159 0.000 1.027 10 T CA 0.731 62.941 62.100 0.184 0.000 0.913 10 T CB 0.317 69.364 68.868 0.299 0.000 1.046 10 T HN 1.021 nan 8.240 nan 0.000 0.553 11 G N 2.143 111.041 108.800 0.163 0.000 2.179 11 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 11 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 11 G C 1.031 176.011 174.900 0.132 0.000 0.977 11 G CA 0.337 45.524 45.100 0.145 0.000 0.641 11 G HN 0.516 nan 8.290 nan 0.000 0.533 12 N N 0.246 119.035 118.700 0.149 0.000 2.142 12 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 12 N C 2.151 177.733 175.510 0.121 0.000 1.023 12 N CA 1.885 55.004 53.050 0.115 0.000 0.852 12 N CB -0.318 38.234 38.487 0.108 0.000 0.998 12 N HN 0.483 nan 8.380 nan 0.000 0.424 13 T N 0.743 115.407 114.554 0.183 0.000 2.788 13 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 13 T C 1.968 176.714 174.700 0.077 0.000 1.044 13 T CA 1.353 63.594 62.100 0.235 0.000 1.139 13 T CB -0.428 68.638 68.868 0.330 0.000 0.867 13 T HN 0.314 nan 8.240 nan 0.000 0.454 14 T N 2.147 116.704 114.554 0.005 0.000 2.720 14 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 14 T C 1.894 176.464 174.700 -0.216 0.000 1.037 14 T CA 1.242 63.172 62.100 -0.283 0.000 1.144 14 T CB -0.293 68.573 68.868 -0.004 0.000 0.864 14 T HN 0.530 nan 8.240 nan 0.000 0.444 15 E N 0.331 120.491 120.200 -0.065 0.000 2.085 15 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 15 E C 2.366 178.940 176.600 -0.042 0.000 0.994 15 E CA 1.055 57.430 56.400 -0.041 0.000 0.801 15 E CB -0.226 29.467 29.700 -0.012 0.000 0.743 15 E HN 0.260 nan 8.360 nan 0.000 0.453 16 V N 1.109 121.003 119.914 -0.034 0.000 2.358 16 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 16 V C 2.279 178.251 176.094 -0.204 0.000 1.047 16 V CA 1.720 63.973 62.300 -0.078 0.000 1.035 16 V CB -0.646 31.160 31.823 -0.028 0.000 0.658 16 V HN 0.314 nan 8.190 nan 0.000 0.452 17 A N -0.124 122.589 122.820 -0.178 0.000 1.902 17 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 17 A C 1.999 179.437 177.584 -0.244 0.000 1.181 17 A CA 2.040 53.943 52.037 -0.224 0.000 0.623 17 A CB -0.596 18.097 19.000 -0.511 0.000 0.818 17 A HN 0.519 nan 8.150 nan 0.000 0.443 18 D N -1.191 119.083 120.400 -0.211 0.000 2.117 18 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 18 D C 1.626 177.861 176.300 -0.107 0.000 0.987 18 D CA 1.137 55.055 54.000 -0.137 0.000 0.829 18 D CB -0.425 40.323 40.800 -0.086 0.000 0.961 18 D HN 0.501 nan 8.370 nan 0.000 0.460 19 F N 1.133 120.966 119.950 -0.195 0.000 2.134 19 F HA -0.128 4.399 4.527 0.000 0.000 0.299 19 F C 2.165 177.831 175.800 -0.224 0.000 1.097 19 F CA 1.058 58.949 58.000 -0.181 0.000 1.264 19 F CB -0.057 38.845 39.000 -0.163 0.000 1.001 19 F HN -0.123 nan 8.300 nan 0.000 0.479 20 I N 0.180 120.511 120.570 -0.397 0.000 2.208 20 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 20 I C 2.770 178.583 176.117 -0.507 0.000 1.097 20 I CA 1.414 62.378 61.300 -0.560 0.000 1.363 20 I CB -1.350 36.274 38.000 -0.627 0.000 1.051 20 I HN 0.313 nan 8.210 nan 0.000 0.413 21 G N 1.017 109.602 108.800 -0.359 0.000 2.440 21 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 21 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 21 G C 1.746 176.483 174.900 -0.271 0.000 1.154 21 G CA 0.592 45.536 45.100 -0.260 0.000 0.767 21 G HN 0.185 nan 8.290 nan 0.000 0.552 22 K N 0.571 120.775 120.400 -0.327 0.000 2.057 22 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 22 K C 2.922 179.297 176.600 -0.374 0.000 1.049 22 K CA 1.765 57.867 56.287 -0.310 0.000 0.931 22 K CB -1.187 31.141 32.500 -0.286 0.000 0.714 22 K HN 0.543 nan 8.250 nan 0.000 0.440 23 T N -0.255 113.953 114.554 -0.578 0.000 2.788 23 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 23 T C 2.110 176.638 174.700 -0.287 0.000 1.044 23 T CA 0.959 62.781 62.100 -0.463 0.000 1.139 23 T CB -0.322 68.212 68.868 -0.555 0.000 0.867 23 T HN 0.090 nan 8.240 nan 0.000 0.454 24 L N 0.640 121.697 121.223 -0.276 0.000 2.341 24 L HA 0.293 4.633 4.340 -0.000 0.000 0.214 24 L C 2.197 178.995 176.870 -0.120 0.000 1.115 24 L CA 0.433 55.167 54.840 -0.176 0.000 0.820 24 L CB -1.220 40.737 42.059 -0.169 0.000 0.944 24 L HN 0.705 nan 8.230 nan 0.000 0.452 25 G N 0.509 109.231 108.800 -0.131 0.000 2.574 25 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.286 25 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.286 25 G C 0.907 175.772 174.900 -0.059 0.000 1.212 25 G CA 0.435 45.482 45.100 -0.088 0.000 0.979 25 G HN 0.357 nan 8.290 nan 0.000 0.557 26 A N -0.180 122.617 122.820 -0.038 0.000 2.178 26 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 26 A C 2.127 179.709 177.584 -0.004 0.000 1.157 26 A CA 2.223 54.249 52.037 -0.018 0.000 0.689 26 A CB -0.380 18.612 19.000 -0.013 0.000 0.787 26 A HN 0.639 nan 8.150 nan 0.000 0.465 27 K N -0.432 119.963 120.400 -0.008 0.000 2.432 27 K HA 0.229 4.549 4.320 -0.000 0.000 0.196 27 K C 0.555 177.178 176.600 0.038 0.000 1.038 27 K CA 0.650 56.946 56.287 0.015 0.000 0.986 27 K CB -0.084 32.420 32.500 0.008 0.000 0.782 27 K HN 0.447 nan 8.250 nan 0.000 0.485 28 A N 1.302 124.130 122.820 0.014 0.000 2.380 28 A HA 0.388 4.708 4.320 -0.000 0.000 0.315 28 A C -1.126 176.471 177.584 0.021 0.000 1.101 28 A CA -0.848 51.203 52.037 0.022 0.000 0.771 28 A CB 1.162 20.141 19.000 -0.035 0.000 1.287 28 A HN -0.084 nan 8.150 nan 0.000 0.436 29 D N 0.819 121.245 120.400 0.044 0.000 2.348 29 D HA 0.530 5.170 4.640 -0.000 0.000 0.249 29 D C 0.658 176.934 176.300 -0.040 0.000 1.110 29 D CA 0.508 54.533 54.000 0.042 0.000 0.967 29 D CB 1.412 42.300 40.800 0.147 0.000 1.139 29 D HN 0.760 nan 8.370 nan 0.000 0.466 30 A N 1.808 124.609 122.820 -0.032 0.000 2.498 30 A HA 0.346 4.666 4.320 -0.000 0.000 0.239 30 A C -2.108 175.428 177.584 -0.080 0.000 1.068 30 A CA -0.765 51.243 52.037 -0.048 0.000 0.766 30 A CB -0.467 18.520 19.000 -0.022 0.000 1.003 30 A HN 0.341 nan 8.150 nan 0.000 0.497 31 P HA 0.249 nan 4.420 nan 0.000 0.267 31 P C -0.787 176.551 177.300 0.064 0.000 1.200 31 P CA 0.465 63.561 63.100 -0.007 0.000 0.772 31 P CB 0.329 32.019 31.700 -0.017 0.000 0.855 32 I N 1.697 122.241 120.570 -0.044 0.000 2.436 32 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 32 I C 0.120 176.065 176.117 -0.287 0.000 1.010 32 I CA -0.816 60.388 61.300 -0.159 0.000 1.098 32 I CB 1.768 39.533 38.000 -0.392 0.000 1.266 32 I HN 0.216 nan 8.210 nan 0.000 0.434 33 D N 4.865 125.002 120.400 -0.437 0.000 2.351 33 D HA 0.090 4.730 4.640 -0.000 0.000 0.251 33 D C 0.970 176.938 176.300 -0.552 0.000 1.137 33 D CA 0.062 53.533 54.000 -0.880 0.000 0.879 33 D CB 2.055 42.425 40.800 -0.715 0.000 1.181 33 D HN 0.257 nan 8.370 nan 0.000 0.448 34 V N 3.778 123.248 119.914 -0.741 0.000 2.453 34 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 34 V C 1.842 177.653 176.094 -0.471 0.000 1.068 34 V CA 2.171 63.997 62.300 -0.790 0.000 1.070 34 V CB -0.432 30.486 31.823 -1.508 0.000 0.664 34 V HN 0.650 nan 8.190 nan 0.000 0.461 35 D N -0.405 119.764 120.400 -0.385 0.000 2.263 35 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 35 D C 1.636 177.858 176.300 -0.130 0.000 0.971 35 D CA 1.050 54.927 54.000 -0.204 0.000 0.867 35 D CB -0.078 40.605 40.800 -0.194 0.000 0.929 35 D HN 0.439 nan 8.370 nan 0.000 0.492 36 D N -0.578 119.733 120.400 -0.148 0.000 2.349 36 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 36 D C -0.115 176.174 176.300 -0.019 0.000 1.016 36 D CA 0.114 54.070 54.000 -0.074 0.000 0.870 36 D CB 0.669 41.423 40.800 -0.077 0.000 0.917 36 D HN 0.071 nan 8.370 nan 0.000 0.524 37 V N 2.220 122.124 119.914 -0.017 0.000 2.408 37 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 37 V C 1.760 177.915 176.094 0.101 0.000 1.047 37 V CA 0.071 62.414 62.300 0.071 0.000 0.937 37 V CB 1.084 32.949 31.823 0.069 0.000 0.999 37 V HN 0.172 nan 8.190 nan 0.000 0.472 38 T N 1.098 115.703 114.554 0.085 0.000 2.755 38 T HA -0.005 4.345 4.350 -0.000 0.000 0.251 38 T C 0.676 175.420 174.700 0.074 0.000 1.044 38 T CA 0.344 62.483 62.100 0.065 0.000 1.154 38 T CB -0.082 68.811 68.868 0.042 0.000 0.866 38 T HN 0.502 nan 8.240 nan 0.000 0.416 39 D N 3.569 124.015 120.400 0.078 0.000 2.339 39 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 39 D C -1.617 174.744 176.300 0.102 0.000 1.183 39 D CA -2.632 51.408 54.000 0.067 0.000 0.859 39 D CB 1.612 42.445 40.800 0.056 0.000 1.067 39 D HN 0.103 nan 8.370 nan 0.000 0.484 40 P HA -0.087 nan 4.420 nan 0.000 0.233 40 P C 0.900 178.242 177.300 0.070 0.000 1.167 40 P CA 0.515 63.683 63.100 0.114 0.000 0.770 40 P CB 0.462 32.120 31.700 -0.071 0.000 0.837 41 Q N -0.205 119.621 119.800 0.044 0.000 2.369 41 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 41 Q C 2.146 178.184 176.000 0.064 0.000 0.963 41 Q CA 1.112 56.937 55.803 0.036 0.000 0.894 41 Q CB -0.869 27.879 28.738 0.017 0.000 0.965 41 Q HN 0.248 nan 8.270 nan 0.000 0.475 42 A N 0.818 123.696 122.820 0.096 0.000 1.978 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 42 A C 2.032 179.748 177.584 0.221 0.000 1.170 42 A CA 1.016 53.144 52.037 0.152 0.000 0.636 42 A CB -0.492 18.646 19.000 0.229 0.000 0.810 42 A HN 0.271 nan 8.150 nan 0.000 0.448 43 L N -0.218 121.083 121.223 0.131 0.000 2.129 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 43 L C 2.242 179.263 176.870 0.251 0.000 1.087 43 L CA 1.857 56.764 54.840 0.112 0.000 0.757 43 L CB -0.392 41.677 42.059 0.016 0.000 0.896 43 L HN 0.346 nan 8.230 nan 0.000 0.434 44 K N -0.702 119.791 120.400 0.155 0.000 2.432 44 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 44 K C 0.565 177.205 176.600 0.065 0.000 1.038 44 K CA 0.411 56.765 56.287 0.111 0.000 0.986 44 K CB 0.003 32.537 32.500 0.057 0.000 0.782 44 K HN 0.288 nan 8.250 nan 0.000 0.485 45 D N -0.004 120.390 120.400 -0.010 0.000 2.324 45 D HA 0.000 4.640 4.640 -0.000 0.000 0.235 45 D C -0.373 175.697 176.300 -0.383 0.000 1.095 45 D CA 0.635 54.499 54.000 -0.226 0.000 0.871 45 D CB -0.062 40.532 40.800 -0.343 0.000 0.906 45 D HN 0.122 nan 8.370 nan 0.000 0.522 46 Y N -0.397 119.962 120.300 0.098 0.000 2.598 46 Y HA 0.233 4.783 4.550 0.000 0.000 0.340 46 Y C 1.205 177.140 175.900 0.060 0.000 1.038 46 Y CA -1.086 57.071 58.100 0.095 0.000 1.100 46 Y CB 1.496 40.048 38.460 0.154 0.000 1.281 46 Y HN -0.313 nan 8.280 nan 0.000 0.488 47 D N 0.521 121.055 120.400 0.223 0.000 2.327 47 D HA 0.102 4.742 4.640 -0.000 0.000 0.205 47 D C -0.570 175.771 176.300 0.067 0.000 0.989 47 D CA 0.935 55.000 54.000 0.108 0.000 0.873 47 D CB 0.815 41.658 40.800 0.072 0.000 0.955 47 D HN 0.232 nan 8.370 nan 0.000 0.515 48 L N 0.294 121.565 121.223 0.081 0.000 2.545 48 L HA 0.376 4.716 4.340 -0.000 0.000 0.258 48 L C -2.180 174.669 176.870 -0.035 0.000 0.942 48 L CA -0.566 54.246 54.840 -0.046 0.000 0.855 48 L CB 2.040 44.017 42.059 -0.137 0.000 1.374 48 L HN -0.256 nan 8.230 nan 0.000 0.411 49 L N 4.270 125.419 121.223 -0.124 0.000 2.362 49 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 49 L C -1.244 175.523 176.870 -0.171 0.000 0.998 49 L CA -0.417 54.396 54.840 -0.045 0.000 0.820 49 L CB 1.881 43.958 42.059 0.030 0.000 1.270 49 L HN 0.504 nan 8.230 nan 0.000 0.415 50 F N 3.707 123.718 119.950 0.101 0.000 2.404 50 F HA 0.523 5.051 4.527 0.000 0.000 0.354 50 F C -0.069 175.921 175.800 0.317 0.000 1.122 50 F CA -0.352 57.785 58.000 0.228 0.000 1.080 50 F CB 1.302 40.457 39.000 0.259 0.000 1.131 50 F HN 0.154 nan 8.300 nan 0.000 0.471 51 L N 3.462 124.906 121.223 0.369 0.000 2.333 51 L HA 0.818 5.158 4.340 -0.000 0.000 0.280 51 L C 0.144 176.886 176.870 -0.214 0.000 1.004 51 L CA -0.702 54.233 54.840 0.158 0.000 0.820 51 L CB 1.829 43.761 42.059 -0.212 0.000 1.247 51 L HN 0.718 nan 8.230 nan 0.000 0.416 52 G N 1.784 110.386 108.800 -0.329 0.000 2.571 52 G HA2 0.867 4.827 3.960 -0.000 0.000 0.304 52 G HA3 0.867 4.827 3.960 -0.000 0.000 0.304 52 G C -1.638 173.105 174.900 -0.263 0.000 1.314 52 G CA -0.497 43.860 45.100 -1.240 0.000 0.975 52 G HN 0.802 nan 8.290 nan 0.000 0.485 53 A N 2.213 124.843 122.820 -0.317 0.000 2.594 53 A HA 0.910 5.230 4.320 -0.000 0.000 0.296 53 A C -3.092 174.487 177.584 -0.008 0.000 1.061 53 A CA -1.091 50.946 52.037 0.001 0.000 0.689 53 A CB 2.265 21.172 19.000 -0.156 0.000 1.280 53 A HN 0.591 nan 8.150 nan 0.000 0.406 54 P HA 0.566 nan 4.420 nan 0.000 0.284 54 P C -0.553 176.792 177.300 0.075 0.000 1.292 54 P CA -0.130 63.026 63.100 0.094 0.000 0.800 54 P CB 1.086 32.950 31.700 0.274 0.000 1.188 55 T N 0.405 114.925 114.554 -0.057 0.000 2.815 55 T HA 0.268 4.618 4.350 -0.000 0.000 0.289 55 T C -0.303 174.270 174.700 -0.212 0.000 1.000 55 T CA 0.139 62.182 62.100 -0.095 0.000 0.958 55 T CB 0.577 69.332 68.868 -0.189 0.000 0.944 55 T HN 0.468 nan 8.240 nan 0.000 0.442 56 W N 1.626 122.865 121.300 -0.102 0.000 3.097 56 W HA 0.258 4.918 4.660 -0.000 0.000 0.245 56 W C 0.539 177.001 176.519 -0.095 0.000 1.120 56 W CA -0.389 56.895 57.345 -0.102 0.000 1.468 56 W CB 0.629 30.069 29.460 -0.033 0.000 0.851 56 W HN 0.384 nan 8.180 nan 0.000 0.692 57 N N 1.335 120.124 118.700 0.149 0.000 2.918 57 N HA 0.110 4.850 4.740 -0.000 0.000 0.247 57 N C -0.604 174.922 175.510 0.027 0.000 1.117 57 N CA 0.325 53.431 53.050 0.094 0.000 1.005 57 N CB 0.404 38.953 38.487 0.103 0.000 1.297 57 N HN -0.218 nan 8.380 nan 0.000 0.513 58 T N 0.021 114.566 114.554 -0.015 0.000 2.866 58 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 58 T C 1.459 176.182 174.700 0.038 0.000 1.005 58 T CA 0.791 62.883 62.100 -0.014 0.000 1.162 58 T CB 0.396 69.291 68.868 0.046 0.000 0.968 58 T HN 0.706 nan 8.240 nan 0.000 0.530 59 G N 2.003 110.824 108.800 0.036 0.000 2.189 59 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.267 59 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.267 59 G C 0.339 175.258 174.900 0.031 0.000 0.975 59 G CA 0.047 45.170 45.100 0.040 0.000 0.644 59 G HN 1.286 nan 8.290 nan 0.000 0.537 60 A N -0.227 122.611 122.820 0.030 0.000 2.445 60 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 60 A C 1.119 178.718 177.584 0.025 0.000 1.075 60 A CA 1.143 53.198 52.037 0.029 0.000 0.777 60 A CB 0.303 19.326 19.000 0.038 0.000 1.013 60 A HN 0.391 nan 8.150 nan 0.000 0.493 61 D N -0.094 120.317 120.400 0.018 0.000 2.137 61 D HA -0.004 4.636 4.640 -0.000 0.000 0.202 61 D C 1.021 177.339 176.300 0.029 0.000 0.970 61 D CA 1.995 56.004 54.000 0.016 0.000 0.837 61 D CB 0.164 40.965 40.800 0.003 0.000 0.981 61 D HN 0.744 nan 8.370 nan 0.000 0.475 62 T N -3.400 111.166 114.554 0.020 0.000 2.887 62 T HA 0.463 4.812 4.350 -0.000 0.000 0.292 62 T C -0.648 174.096 174.700 0.073 0.000 1.087 62 T CA -0.788 61.341 62.100 0.047 0.000 1.009 62 T CB 1.663 70.475 68.868 -0.094 0.000 1.203 62 T HN 0.129 nan 8.240 nan 0.000 0.518 63 E N 0.141 120.445 120.200 0.173 0.000 2.246 63 E HA -0.200 4.150 4.350 -0.000 0.000 0.211 63 E C 0.666 177.345 176.600 0.131 0.000 1.278 63 E CA 0.149 56.656 56.400 0.179 0.000 0.694 63 E CB -0.892 28.878 29.700 0.116 0.000 1.166 63 E HN 0.578 nan 8.360 nan 0.000 0.370 64 R N -0.140 120.435 120.500 0.125 0.000 2.246 64 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 64 R C 2.477 178.846 176.300 0.115 0.000 0.984 64 R CA 1.136 57.290 56.100 0.090 0.000 1.015 64 R CB 0.098 30.428 30.300 0.049 0.000 0.930 64 R HN 0.370 nan 8.270 nan 0.000 0.475 65 S N -0.163 115.626 115.700 0.148 0.000 2.414 65 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 65 S C 1.580 176.337 174.600 0.262 0.000 1.022 65 S CA 0.688 59.009 58.200 0.202 0.000 0.958 65 S CB 0.079 63.409 63.200 0.217 0.000 0.797 65 S HN 0.425 nan 8.310 nan 0.000 0.493 66 G N 1.368 110.277 108.800 0.181 0.000 2.176 66 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 66 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 66 G C 0.194 175.075 174.900 -0.032 0.000 1.024 66 G CA 0.865 46.011 45.100 0.077 0.000 0.755 66 G HN 1.369 nan 8.290 nan 0.000 0.507 67 T N -5.025 109.569 114.554 0.067 0.000 2.742 67 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 67 T C 1.293 176.024 174.700 0.052 0.000 1.025 67 T CA 0.673 62.792 62.100 0.032 0.000 1.020 67 T CB 1.286 70.217 68.868 0.106 0.000 1.317 67 T HN 0.301 nan 8.240 nan 0.000 0.538 68 S N -0.652 115.023 115.700 -0.041 0.000 2.465 68 S HA -0.048 4.422 4.470 -0.000 0.000 0.241 68 S C 1.253 175.863 174.600 0.016 0.000 1.000 68 S CA 0.989 59.150 58.200 -0.065 0.000 0.964 68 S CB -0.688 62.400 63.200 -0.188 0.000 0.763 68 S HN 0.681 nan 8.310 nan 0.000 0.512 69 W N 2.041 123.358 121.300 0.028 0.000 2.363 69 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 69 W C 1.803 178.404 176.519 0.137 0.000 1.212 69 W CA 0.466 57.859 57.345 0.080 0.000 1.260 69 W CB -0.223 29.269 29.460 0.053 0.000 1.131 69 W HN 0.247 nan 8.180 nan 0.000 0.530 70 D N -0.193 120.424 120.400 0.361 0.000 2.149 70 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 70 D C 1.823 178.317 176.300 0.324 0.000 0.990 70 D CA 1.590 55.780 54.000 0.318 0.000 0.839 70 D CB -0.526 40.408 40.800 0.223 0.000 0.948 70 D HN 0.346 nan 8.370 nan 0.000 0.460 71 E N -0.540 119.808 120.200 0.246 0.000 2.060 71 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 71 E C 2.027 178.740 176.600 0.188 0.000 0.974 71 E CA 0.008 56.525 56.400 0.195 0.000 0.808 71 E CB -0.186 29.587 29.700 0.121 0.000 0.768 71 E HN 0.169 nan 8.360 nan 0.000 0.453 72 F N 1.986 121.973 119.950 0.061 0.000 2.091 72 F HA -0.232 4.295 4.527 0.000 0.000 0.299 72 F C 2.161 177.958 175.800 -0.005 0.000 1.103 72 F CA 1.521 59.533 58.000 0.020 0.000 1.228 72 F CB -0.239 38.744 39.000 -0.028 0.000 0.984 72 F HN 0.005 nan 8.300 nan 0.000 0.477 73 L N -1.308 120.014 121.223 0.165 0.000 2.042 73 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 73 L C 2.103 178.602 176.870 -0.617 0.000 1.076 73 L CA 1.722 56.399 54.840 -0.273 0.000 0.749 73 L CB -0.845 40.951 42.059 -0.438 0.000 0.893 73 L HN 0.241 nan 8.230 nan 0.000 0.432 74 Y N -1.498 118.793 120.300 -0.014 0.000 2.503 74 Y HA -0.022 4.528 4.550 -0.000 0.000 0.277 74 Y C 2.149 177.992 175.900 -0.095 0.000 1.102 74 Y CA 0.012 58.081 58.100 -0.053 0.000 1.261 74 Y CB 0.113 38.565 38.460 -0.013 0.000 1.096 74 Y HN 0.122 nan 8.280 nan 0.000 0.546 75 D N -0.201 120.194 120.400 -0.010 0.000 2.262 75 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 75 D C 1.624 177.808 176.300 -0.194 0.000 0.964 75 D CA 0.953 54.911 54.000 -0.070 0.000 0.875 75 D CB 0.192 40.969 40.800 -0.039 0.000 0.996 75 D HN 0.160 nan 8.370 nan 0.000 0.497 76 K N -0.160 120.009 120.400 -0.385 0.000 2.240 76 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 76 K C 1.771 178.013 176.600 -0.597 0.000 1.053 76 K CA -0.137 55.813 56.287 -0.561 0.000 0.973 76 K CB 0.013 31.888 32.500 -1.042 0.000 0.924 76 K HN -0.126 nan 8.250 nan 0.000 0.477 77 L N 2.054 122.829 121.223 -0.748 0.000 2.081 77 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 77 L C -1.451 175.211 176.870 -0.346 0.000 1.080 77 L CA 1.921 56.441 54.840 -0.532 0.000 0.754 77 L CB -0.928 40.821 42.059 -0.516 0.000 0.893 77 L HN 0.080 nan 8.230 nan 0.000 0.433 78 P HA -0.174 nan 4.420 nan 0.000 0.220 78 P C 0.813 178.023 177.300 -0.148 0.000 1.144 78 P CA 1.496 64.487 63.100 -0.181 0.000 0.800 78 P CB -0.106 31.517 31.700 -0.127 0.000 0.772 79 E N -1.286 118.815 120.200 -0.165 0.000 2.489 79 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 79 E C -0.057 176.480 176.600 -0.104 0.000 1.057 79 E CA 0.030 56.358 56.400 -0.120 0.000 0.866 79 E CB 0.184 29.812 29.700 -0.120 0.000 0.916 79 E HN 0.089 nan 8.360 nan 0.000 0.500 80 V N 1.944 121.783 119.914 -0.124 0.000 2.398 80 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 80 V C -0.354 175.699 176.094 -0.069 0.000 1.026 80 V CA -1.027 61.223 62.300 -0.083 0.000 0.868 80 V CB 1.602 33.376 31.823 -0.081 0.000 0.982 80 V HN -0.004 nan 8.190 nan 0.000 0.443 81 D N 5.137 125.514 120.400 -0.037 0.000 2.411 81 D HA 0.285 4.925 4.640 -0.000 0.000 0.225 81 D C 0.407 176.705 176.300 -0.003 0.000 1.156 81 D CA -0.131 53.855 54.000 -0.024 0.000 0.874 81 D CB 0.927 41.717 40.800 -0.018 0.000 1.034 81 D HN 0.474 nan 8.370 nan 0.000 0.502 82 M N 2.798 122.399 119.600 0.001 0.000 2.637 82 M HA 0.086 4.566 4.480 -0.000 0.000 0.286 82 M C 0.633 176.953 176.300 0.035 0.000 1.246 82 M CA -0.464 54.858 55.300 0.038 0.000 0.978 82 M CB -0.009 32.636 32.600 0.074 0.000 1.417 82 M HN 0.219 nan 8.290 nan 0.000 0.487 83 K N 2.106 122.517 120.400 0.018 0.000 2.504 83 K HA -0.138 4.182 4.320 -0.000 0.000 0.278 83 K C -0.074 176.538 176.600 0.019 0.000 1.025 83 K CA 0.900 57.196 56.287 0.015 0.000 1.093 83 K CB 0.284 32.789 32.500 0.008 0.000 0.873 83 K HN 0.307 nan 8.250 nan 0.000 0.483 84 D N 1.273 121.683 120.400 0.017 0.000 3.006 84 D HA -0.253 4.387 4.640 -0.000 0.000 0.208 84 D C -0.141 176.167 176.300 0.013 0.000 1.116 84 D CA 0.914 54.922 54.000 0.013 0.000 0.998 84 D CB -0.902 39.903 40.800 0.009 0.000 1.124 84 D HN 0.513 nan 8.370 nan 0.000 0.413 85 L N 1.555 122.794 121.223 0.027 0.000 2.360 85 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 85 L C -1.891 174.981 176.870 0.003 0.000 1.121 85 L CA -1.182 53.675 54.840 0.029 0.000 0.845 85 L CB 0.878 42.976 42.059 0.066 0.000 1.143 85 L HN -0.250 nan 8.230 nan 0.000 0.452 86 P HA 0.124 nan 4.420 nan 0.000 0.281 86 P C -1.142 176.074 177.300 -0.139 0.000 1.252 86 P CA -0.115 62.928 63.100 -0.094 0.000 0.778 86 P CB 1.377 33.002 31.700 -0.126 0.000 0.895 87 V N 0.341 120.155 119.914 -0.166 0.000 2.709 87 V HA 0.914 5.033 4.120 -0.000 0.000 0.308 87 V C -0.823 175.139 176.094 -0.221 0.000 1.062 87 V CA -1.323 60.841 62.300 -0.227 0.000 0.901 87 V CB 1.711 33.367 31.823 -0.279 0.000 1.003 87 V HN 0.639 nan 8.190 nan 0.000 0.425 88 A N 5.953 128.620 122.820 -0.256 0.000 2.319 88 A HA 0.896 5.216 4.320 -0.000 0.000 0.310 88 A C -0.650 177.109 177.584 0.291 0.000 1.152 88 A CA -0.628 51.365 52.037 -0.073 0.000 0.783 88 A CB 0.741 19.439 19.000 -0.502 0.000 1.184 88 A HN 0.952 nan 8.150 nan 0.000 0.474 89 I N 2.998 123.801 120.570 0.389 0.000 2.377 89 I HA 0.493 4.663 4.170 -0.000 0.000 0.293 89 I C -0.577 175.734 176.117 0.323 0.000 0.987 89 I CA -0.501 60.964 61.300 0.274 0.000 1.185 89 I CB 1.285 39.327 38.000 0.069 0.000 1.341 89 I HN 0.675 nan 8.210 nan 0.000 0.455 90 F N 3.439 123.445 119.950 0.095 0.000 2.508 90 F HA 0.962 5.489 4.527 -0.000 0.000 0.325 90 F C 0.055 175.796 175.800 -0.099 0.000 1.090 90 F CA -0.759 57.144 58.000 -0.162 0.000 0.945 90 F CB 1.530 40.412 39.000 -0.196 0.000 1.156 90 F HN 0.416 nan 8.300 nan 0.000 0.463 91 G N 3.061 111.807 108.800 -0.091 0.000 2.620 91 G HA2 0.660 4.620 3.960 -0.000 0.000 0.301 91 G HA3 0.660 4.620 3.960 -0.000 0.000 0.301 91 G C -2.216 172.595 174.900 -0.149 0.000 1.347 91 G CA -1.032 43.968 45.100 -0.166 0.000 0.971 91 G HN 0.658 nan 8.290 nan 0.000 0.488 92 L N 0.647 121.802 121.223 -0.114 0.000 2.331 92 L HA 0.915 5.254 4.340 -0.000 0.000 0.275 92 L C 0.844 177.595 176.870 -0.198 0.000 1.022 92 L CA 0.286 55.061 54.840 -0.109 0.000 0.812 92 L CB 2.020 44.085 42.059 0.009 0.000 1.257 92 L HN 0.926 nan 8.230 nan 0.000 0.435 93 G N 0.404 109.085 108.800 -0.198 0.000 2.570 93 G HA2 0.460 4.420 3.960 -0.000 0.000 0.310 93 G HA3 0.460 4.420 3.960 -0.000 0.000 0.310 93 G C -2.109 172.813 174.900 0.037 0.000 1.266 93 G CA -0.279 44.721 45.100 -0.167 0.000 0.825 93 G HN 0.391 nan 8.290 nan 0.000 0.483 94 D N -0.915 119.608 120.400 0.206 0.000 2.386 94 D HA 0.566 5.206 4.640 -0.000 0.000 0.247 94 D C 0.875 177.289 176.300 0.191 0.000 1.336 94 D CA 0.215 54.327 54.000 0.187 0.000 0.976 94 D CB 1.376 42.281 40.800 0.175 0.000 1.257 94 D HN 0.565 nan 8.370 nan 0.000 0.570 95 A N 3.598 126.314 122.820 -0.173 0.000 2.066 95 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 95 A C 1.715 179.191 177.584 -0.179 0.000 1.157 95 A CA 0.943 52.678 52.037 -0.504 0.000 0.670 95 A CB -0.028 18.363 19.000 -1.014 0.000 0.804 95 A HN 0.551 nan 8.150 nan 0.000 0.453 96 E N -0.654 119.477 120.200 -0.115 0.000 2.086 96 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 96 E C 2.183 178.705 176.600 -0.131 0.000 0.975 96 E CA 1.008 57.351 56.400 -0.095 0.000 0.813 96 E CB -0.427 29.228 29.700 -0.075 0.000 0.768 96 E HN 0.549 nan 8.360 nan 0.000 0.457 97 G N -0.381 108.322 108.800 -0.161 0.000 2.464 97 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 97 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 97 G C 0.351 174.735 174.900 -0.861 0.000 1.138 97 G CA 0.348 45.174 45.100 -0.456 0.000 0.793 97 G HN 0.149 nan 8.290 nan 0.000 0.539 98 Y N 0.247 120.546 120.300 -0.002 0.000 2.470 98 Y HA 0.304 4.854 4.550 -0.000 0.000 0.352 98 Y C -1.680 174.265 175.900 0.075 0.000 0.967 98 Y CA -2.154 55.966 58.100 0.033 0.000 1.121 98 Y CB 1.745 40.227 38.460 0.036 0.000 1.149 98 Y HN 0.036 nan 8.280 nan 0.000 0.641 99 P HA -0.125 nan 4.420 nan 0.000 0.220 99 P C 0.448 177.867 177.300 0.199 0.000 1.148 99 P CA 1.586 64.754 63.100 0.113 0.000 0.803 99 P CB 0.573 32.292 31.700 0.032 0.000 0.782 100 D N -1.456 119.045 120.400 0.169 0.000 2.369 100 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 100 D C 0.586 176.994 176.300 0.179 0.000 1.077 100 D CA 0.299 54.398 54.000 0.165 0.000 0.842 100 D CB -0.066 40.796 40.800 0.103 0.000 0.947 100 D HN 0.177 nan 8.370 nan 0.000 0.509 101 N N 0.266 119.099 118.700 0.222 0.000 2.466 101 N HA 0.022 4.762 4.740 -0.000 0.000 0.272 101 N C -0.596 175.017 175.510 0.171 0.000 1.455 101 N CA -0.300 52.851 53.050 0.168 0.000 0.875 101 N CB 0.860 39.445 38.487 0.163 0.000 1.372 101 N HN 0.072 nan 8.380 nan 0.000 0.492 102 F N 1.911 121.874 119.950 0.022 0.000 2.538 102 F HA -0.002 4.525 4.527 -0.000 0.000 0.382 102 F C 1.053 176.818 175.800 -0.058 0.000 1.069 102 F CA 0.014 57.969 58.000 -0.075 0.000 1.138 102 F CB 0.178 39.041 39.000 -0.228 0.000 1.068 102 F HN 0.248 nan 8.300 nan 0.000 0.556 103 C N 5.205 124.209 119.300 -0.493 0.000 4.235 103 C HA -0.237 4.223 4.460 -0.000 0.000 0.301 103 C C 1.500 176.372 174.990 -0.197 0.000 1.409 103 C CA 0.496 59.245 59.018 -0.449 0.000 2.024 103 C CB -2.533 24.789 27.740 -0.696 0.000 1.286 103 C HN 0.865 nan 8.230 nan 0.000 0.746 104 D N 0.576 120.895 120.400 -0.136 0.000 2.265 104 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 104 D C 1.981 178.236 176.300 -0.075 0.000 0.977 104 D CA 1.511 55.458 54.000 -0.088 0.000 0.871 104 D CB -0.117 40.654 40.800 -0.049 0.000 0.925 104 D HN 0.807 nan 8.370 nan 0.000 0.485 105 A N 0.372 123.141 122.820 -0.084 0.000 2.067 105 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 105 A C 2.279 179.810 177.584 -0.087 0.000 1.158 105 A CA 0.460 52.457 52.037 -0.067 0.000 0.661 105 A CB -0.532 18.431 19.000 -0.062 0.000 0.801 105 A HN 0.211 nan 8.150 nan 0.000 0.452 106 I N -0.517 120.001 120.570 -0.086 0.000 2.208 106 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 106 I C 2.580 178.690 176.117 -0.012 0.000 1.097 106 I CA 1.887 63.156 61.300 -0.053 0.000 1.363 106 I CB -0.324 37.690 38.000 0.023 0.000 1.051 106 I HN 0.531 nan 8.210 nan 0.000 0.413 107 E N 1.028 121.203 120.200 -0.041 0.000 2.085 107 E HA -0.309 4.040 4.350 -0.000 0.000 0.194 107 E C 2.093 178.728 176.600 0.059 0.000 0.994 107 E CA 1.619 58.006 56.400 -0.022 0.000 0.801 107 E CB -0.033 29.621 29.700 -0.076 0.000 0.743 107 E HN 0.496 nan 8.360 nan 0.000 0.453 108 E N 0.322 120.539 120.200 0.028 0.000 2.051 108 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 108 E C 2.251 178.873 176.600 0.037 0.000 0.991 108 E CA 1.215 57.646 56.400 0.053 0.000 0.799 108 E CB -0.100 29.638 29.700 0.062 0.000 0.748 108 E HN 0.343 nan 8.360 nan 0.000 0.449 109 I N 0.951 121.502 120.570 -0.031 0.000 2.226 109 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 109 I C 2.788 178.967 176.117 0.103 0.000 1.100 109 I CA 1.313 62.576 61.300 -0.061 0.000 1.374 109 I CB -0.684 37.120 38.000 -0.328 0.000 1.057 109 I HN 0.356 nan 8.210 nan 0.000 0.413 110 H N 1.625 120.701 119.070 0.010 0.000 2.290 110 H HA -0.223 4.333 4.556 -0.000 0.000 0.298 110 H C 1.644 177.034 175.328 0.104 0.000 1.087 110 H CA 2.340 58.430 56.048 0.070 0.000 1.291 110 H CB -0.107 29.695 29.762 0.067 0.000 1.369 110 H HN 0.285 nan 8.280 nan 0.000 0.492 111 D N 0.130 120.652 120.400 0.203 0.000 2.097 111 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 111 D C 2.667 178.987 176.300 0.033 0.000 0.989 111 D CA 1.224 55.302 54.000 0.129 0.000 0.827 111 D CB -0.831 40.064 40.800 0.158 0.000 0.966 111 D HN 0.362 nan 8.370 nan 0.000 0.456 112 C N 0.071 119.384 119.300 0.023 0.000 2.429 112 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 112 C C 2.629 177.536 174.990 -0.139 0.000 1.262 112 C CA 0.203 59.170 59.018 -0.085 0.000 1.733 112 C CB -1.312 26.318 27.740 -0.184 0.000 2.010 112 C HN 0.234 nan 8.230 nan 0.000 0.483 113 F N 1.363 121.244 119.950 -0.115 0.000 2.186 113 F HA -0.047 4.480 4.527 0.000 0.000 0.299 113 F C 2.530 178.263 175.800 -0.113 0.000 1.090 113 F CA 1.341 59.281 58.000 -0.100 0.000 1.307 113 F CB -0.602 38.336 39.000 -0.102 0.000 1.019 113 F HN 0.142 nan 8.300 nan 0.000 0.489 114 A N -0.242 122.573 122.820 -0.007 0.000 1.940 114 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 114 A C 2.166 179.731 177.584 -0.032 0.000 1.176 114 A CA 1.860 53.857 52.037 -0.067 0.000 0.631 114 A CB -0.730 18.161 19.000 -0.180 0.000 0.814 114 A HN 0.348 nan 8.150 nan 0.000 0.446 115 K N -0.880 119.496 120.400 -0.039 0.000 2.211 115 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 115 K C 1.481 178.051 176.600 -0.051 0.000 1.050 115 K CA 1.156 57.420 56.287 -0.037 0.000 0.945 115 K CB 0.003 32.478 32.500 -0.042 0.000 0.732 115 K HN 0.388 nan 8.250 nan 0.000 0.451 116 Q N -1.024 118.732 119.800 -0.074 0.000 2.403 116 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 116 Q C 0.992 176.974 176.000 -0.030 0.000 0.932 116 Q CA 0.920 56.676 55.803 -0.077 0.000 0.945 116 Q CB 1.261 29.913 28.738 -0.143 0.000 1.045 116 Q HN 0.567 nan 8.270 nan 0.000 0.511 117 G N 0.208 109.002 108.800 -0.011 0.000 2.176 117 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 117 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 117 G C 0.433 175.347 174.900 0.022 0.000 0.986 117 G CA 0.024 45.127 45.100 0.005 0.000 0.643 117 G HN 0.589 nan 8.290 nan 0.000 0.522 118 A N 0.004 122.851 122.820 0.045 0.000 2.448 118 A HA 0.572 4.892 4.320 -0.000 0.000 0.239 118 A C 0.635 178.234 177.584 0.025 0.000 1.080 118 A CA 1.033 53.111 52.037 0.069 0.000 0.779 118 A CB 0.385 19.493 19.000 0.180 0.000 1.026 118 A HN 0.616 nan 8.150 nan 0.000 0.499 119 K N 1.885 122.288 120.400 0.006 0.000 2.464 119 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 119 K C -2.886 173.688 176.600 -0.043 0.000 1.000 119 K CA -1.907 54.374 56.287 -0.009 0.000 0.951 119 K CB 0.894 33.385 32.500 -0.015 0.000 1.183 119 K HN 0.335 nan 8.250 nan 0.000 0.445 120 P HA -0.023 nan 4.420 nan 0.000 0.271 120 P C -0.717 176.440 177.300 -0.238 0.000 1.220 120 P CA -0.403 62.684 63.100 -0.022 0.000 0.768 120 P CB 1.003 32.825 31.700 0.204 0.000 0.848 121 V N -0.450 119.249 119.914 -0.359 0.000 3.156 121 V HA 0.921 5.041 4.120 -0.000 0.000 0.311 121 V C 0.614 176.439 176.094 -0.449 0.000 1.208 121 V CA -0.585 61.398 62.300 -0.528 0.000 1.063 121 V CB 0.983 32.605 31.823 -0.335 0.000 1.098 121 V HN 0.750 nan 8.190 nan 0.000 0.452 122 G N 0.382 108.972 108.800 -0.351 0.000 2.298 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.287 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.287 122 G C -0.496 174.644 174.900 0.400 0.000 1.075 122 G CA 0.305 45.429 45.100 0.040 0.000 0.960 122 G HN 0.956 nan 8.290 nan 0.000 0.502 123 F N 0.864 120.997 119.950 0.306 0.000 2.485 123 F HA 0.600 5.126 4.527 -0.000 0.000 0.327 123 F C 1.237 177.213 175.800 0.294 0.000 1.203 123 F CA -0.577 57.588 58.000 0.275 0.000 1.295 123 F CB 1.091 40.201 39.000 0.183 0.000 1.191 123 F HN 0.532 nan 8.300 nan 0.000 0.588 124 S N 0.345 116.324 115.700 0.464 0.000 2.667 124 S HA 0.448 4.918 4.470 -0.000 0.000 0.292 124 S C -0.905 173.862 174.600 0.278 0.000 1.126 124 S CA -1.168 57.215 58.200 0.306 0.000 0.881 124 S CB 1.730 65.023 63.200 0.156 0.000 1.132 124 S HN 0.521 nan 8.310 nan 0.000 0.492 125 N N 1.947 120.768 118.700 0.201 0.000 2.420 125 N HA 0.318 5.058 4.740 -0.000 0.000 0.262 125 N C -1.674 173.981 175.510 0.243 0.000 1.144 125 N CA -2.042 51.119 53.050 0.185 0.000 0.952 125 N CB 0.908 39.467 38.487 0.120 0.000 1.081 125 N HN 0.365 nan 8.380 nan 0.000 0.480 126 P HA -0.042 nan 4.420 nan 0.000 0.225 126 P C 0.087 177.641 177.300 0.424 0.000 1.148 126 P CA 0.922 64.340 63.100 0.530 0.000 0.779 126 P CB 0.426 32.395 31.700 0.449 0.000 0.780 127 D N -0.635 119.899 120.400 0.224 0.000 2.363 127 D HA -0.075 4.565 4.640 -0.000 0.000 0.220 127 D C 1.273 177.628 176.300 0.091 0.000 0.994 127 D CA 0.512 54.587 54.000 0.125 0.000 0.890 127 D CB -0.433 40.404 40.800 0.061 0.000 0.906 127 D HN 0.106 nan 8.370 nan 0.000 0.530 128 D N -0.219 120.226 120.400 0.075 0.000 2.123 128 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 128 D C 0.345 176.524 176.300 -0.201 0.000 0.992 128 D CA 1.120 55.057 54.000 -0.106 0.000 0.833 128 D CB -0.036 40.638 40.800 -0.210 0.000 0.954 128 D HN 0.325 nan 8.370 nan 0.000 0.455 129 Y N -0.144 120.240 120.300 0.141 0.000 2.487 129 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 129 Y C -0.081 175.894 175.900 0.126 0.000 1.076 129 Y CA -1.181 56.977 58.100 0.096 0.000 1.115 129 Y CB 1.379 39.854 38.460 0.024 0.000 1.235 129 Y HN -0.352 nan 8.280 nan 0.000 0.468 130 D N 1.918 122.433 120.400 0.192 0.000 2.359 130 D HA 0.275 4.915 4.640 -0.000 0.000 0.230 130 D C -1.301 175.011 176.300 0.020 0.000 1.118 130 D CA 0.340 54.350 54.000 0.017 0.000 0.844 130 D CB 0.168 40.959 40.800 -0.015 0.000 1.059 130 D HN 0.401 nan 8.370 nan 0.000 0.493 131 Y N -0.082 120.170 120.300 -0.080 0.000 2.689 131 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 131 Y C 0.381 176.284 175.900 0.005 0.000 1.208 131 Y CA -0.880 57.166 58.100 -0.091 0.000 1.055 131 Y CB 0.918 39.268 38.460 -0.183 0.000 1.304 131 Y HN -0.071 nan 8.280 nan 0.000 0.455 132 E N 1.043 121.261 120.200 0.030 0.000 2.099 132 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 132 E C -0.463 176.186 176.600 0.081 0.000 0.962 132 E CA 1.203 57.593 56.400 -0.015 0.000 0.826 132 E CB 0.322 30.038 29.700 0.028 0.000 0.788 132 E HN 0.824 nan 8.360 nan 0.000 0.461 133 E N -0.927 119.459 120.200 0.311 0.000 2.430 133 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 133 E C -0.964 175.860 176.600 0.373 0.000 1.003 133 E CA -0.812 55.774 56.400 0.311 0.000 0.801 133 E CB 2.016 31.803 29.700 0.145 0.000 1.313 133 E HN -0.074 nan 8.360 nan 0.000 0.459 134 S N -0.240 115.590 115.700 0.218 0.000 2.535 134 S HA 0.251 4.721 4.470 -0.000 0.000 0.272 134 S C -0.289 174.264 174.600 -0.079 0.000 1.149 134 S CA -0.718 57.510 58.200 0.046 0.000 0.888 134 S CB 1.589 64.746 63.200 -0.072 0.000 1.110 134 S HN 0.572 nan 8.310 nan 0.000 0.463 135 K N 1.647 121.991 120.400 -0.093 0.000 2.439 135 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 135 K C 0.991 177.463 176.600 -0.213 0.000 1.041 135 K CA 0.733 56.952 56.287 -0.113 0.000 0.970 135 K CB -0.028 32.431 32.500 -0.069 0.000 0.773 135 K HN 0.456 nan 8.250 nan 0.000 0.479 136 S N 0.711 116.202 115.700 -0.348 0.000 2.593 136 S HA 0.058 4.528 4.470 -0.000 0.000 0.217 136 S C 0.333 174.449 174.600 -0.805 0.000 0.966 136 S CA -0.068 57.820 58.200 -0.520 0.000 0.914 136 S CB 0.336 63.270 63.200 -0.444 0.000 0.776 136 S HN -0.071 nan 8.310 nan 0.000 0.523 137 V N 2.349 121.875 119.914 -0.647 0.000 2.394 137 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 137 V C 0.067 175.988 176.094 -0.289 0.000 1.031 137 V CA -0.582 61.424 62.300 -0.489 0.000 0.881 137 V CB 1.327 32.974 31.823 -0.294 0.000 0.982 137 V HN 0.194 nan 8.190 nan 0.000 0.451 138 R N 3.375 123.711 120.500 -0.273 0.000 2.510 138 R HA 0.346 4.686 4.340 -0.000 0.000 0.287 138 R C -0.928 175.257 176.300 -0.192 0.000 1.084 138 R CA -0.402 55.564 56.100 -0.222 0.000 0.934 138 R CB 1.147 31.283 30.300 -0.272 0.000 1.201 138 R HN 0.781 nan 8.270 nan 0.000 0.431 139 D N 3.015 123.341 120.400 -0.123 0.000 2.945 139 D HA -0.164 4.476 4.640 -0.000 0.000 0.225 139 D C 0.551 176.810 176.300 -0.068 0.000 1.158 139 D CA 1.998 55.945 54.000 -0.089 0.000 0.805 139 D CB -0.951 39.785 40.800 -0.105 0.000 1.098 139 D HN 1.088 nan 8.370 nan 0.000 0.426 140 G N -0.004 108.762 108.800 -0.056 0.000 2.136 140 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.242 140 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.242 140 G C 0.138 175.043 174.900 0.007 0.000 0.989 140 G CA 0.905 45.997 45.100 -0.013 0.000 0.682 140 G HN 0.759 nan 8.290 nan 0.000 0.522 141 K N -1.254 119.118 120.400 -0.046 0.000 2.512 141 K HA 0.747 5.067 4.320 -0.000 0.000 0.263 141 K C -1.322 175.255 176.600 -0.039 0.000 0.966 141 K CA -1.357 54.931 56.287 0.002 0.000 0.851 141 K CB 1.709 34.184 32.500 -0.043 0.000 1.395 141 K HN 0.038 nan 8.250 nan 0.000 0.440 142 F N 2.121 122.078 119.950 0.012 0.000 2.410 142 F HA 0.266 4.793 4.527 0.000 0.000 0.348 142 F C 1.078 176.885 175.800 0.012 0.000 1.106 142 F CA -0.791 57.214 58.000 0.010 0.000 1.163 142 F CB 0.924 39.965 39.000 0.069 0.000 1.129 142 F HN 0.470 nan 8.300 nan 0.000 0.516 143 L N 4.837 126.089 121.223 0.048 0.000 2.711 143 L HA 0.203 4.543 4.340 -0.000 0.000 0.242 143 L C 0.942 178.113 176.870 0.501 0.000 1.153 143 L CA 0.384 55.294 54.840 0.116 0.000 0.898 143 L CB -1.440 40.451 42.059 -0.281 0.000 1.044 143 L HN 0.795 nan 8.230 nan 0.000 0.437 144 G N -0.595 108.511 108.800 0.511 0.000 2.348 144 G HA2 0.338 4.298 3.960 -0.000 0.000 0.296 144 G HA3 0.338 4.298 3.960 -0.000 0.000 0.296 144 G C -2.166 172.813 174.900 0.131 0.000 1.258 144 G CA -0.713 44.617 45.100 0.383 0.000 0.868 144 G HN -0.186 nan 8.290 nan 0.000 0.488 145 L N 2.526 123.588 121.223 -0.268 0.000 2.276 145 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 145 L C -2.151 174.443 176.870 -0.460 0.000 1.024 145 L CA -2.059 52.410 54.840 -0.618 0.000 0.826 145 L CB 1.599 42.722 42.059 -1.559 0.000 1.211 145 L HN 0.296 nan 8.230 nan 0.000 0.422 146 P HA 0.347 nan 4.420 nan 0.000 0.282 146 P C -1.341 175.814 177.300 -0.242 0.000 1.249 146 P CA -0.307 62.441 63.100 -0.587 0.000 0.806 146 P CB 1.459 32.475 31.700 -1.140 0.000 0.984 147 L N 1.877 122.961 121.223 -0.232 0.000 2.422 147 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 147 L C -0.328 176.460 176.870 -0.136 0.000 0.984 147 L CA -0.581 54.228 54.840 -0.051 0.000 0.819 147 L CB 2.535 44.586 42.059 -0.013 0.000 1.330 147 L HN 0.264 nan 8.230 nan 0.000 0.410 148 D N 3.601 123.933 120.400 -0.114 0.000 2.464 148 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 148 D C 0.318 176.617 176.300 -0.002 0.000 1.104 148 D CA -0.359 53.581 54.000 -0.101 0.000 0.883 148 D CB 1.202 41.844 40.800 -0.264 0.000 1.050 148 D HN 0.386 nan 8.370 nan 0.000 0.524 149 M N 2.526 122.124 119.600 -0.003 0.000 2.495 149 M HA 0.036 4.516 4.480 -0.000 0.000 0.237 149 M C 1.362 177.666 176.300 0.006 0.000 1.131 149 M CA 0.087 55.391 55.300 0.007 0.000 1.032 149 M CB 0.507 33.113 32.600 0.010 0.000 1.513 149 M HN 0.202 nan 8.290 nan 0.000 0.488 150 V N 1.223 121.138 119.914 0.000 0.000 2.331 150 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 150 V C 1.906 178.002 176.094 0.002 0.000 1.034 150 V CA 1.425 63.725 62.300 0.001 0.000 1.027 150 V CB -0.388 31.434 31.823 -0.002 0.000 0.667 150 V HN 0.502 nan 8.190 nan 0.000 0.457 151 N N -1.020 117.681 118.700 0.001 0.000 2.356 151 N HA -0.020 4.719 4.740 -0.000 0.000 0.178 151 N C -0.124 175.400 175.510 0.024 0.000 1.075 151 N CA 0.442 53.495 53.050 0.006 0.000 0.889 151 N CB 0.140 38.624 38.487 -0.006 0.000 0.999 151 N HN 0.369 nan 8.380 nan 0.000 0.464 152 D N 1.217 121.640 120.400 0.038 0.000 2.686 152 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 152 D C 0.630 176.968 176.300 0.064 0.000 1.160 152 D CA 0.646 54.674 54.000 0.048 0.000 0.645 152 D CB -0.883 39.926 40.800 0.015 0.000 1.039 152 D HN 0.353 nan 8.370 nan 0.000 0.423 153 Q N -0.446 119.429 119.800 0.126 0.000 2.224 153 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 153 Q C 0.994 177.021 176.000 0.045 0.000 0.970 153 Q CA 1.028 56.896 55.803 0.107 0.000 0.865 153 Q CB 0.395 29.246 28.738 0.187 0.000 0.922 153 Q HN 0.587 nan 8.270 nan 0.000 0.445 154 I N 1.216 121.821 120.570 0.058 0.000 2.499 154 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 154 I C -2.465 173.648 176.117 -0.008 0.000 1.048 154 I CA -2.782 58.502 61.300 -0.026 0.000 1.062 154 I CB 2.110 40.023 38.000 -0.144 0.000 1.238 154 I HN -0.170 nan 8.210 nan 0.000 0.426 155 P HA 0.022 nan 4.420 nan 0.000 0.262 155 P C 0.673 177.925 177.300 -0.080 0.000 1.199 155 P CA -0.108 62.958 63.100 -0.058 0.000 0.763 155 P CB 0.667 32.330 31.700 -0.062 0.000 0.790 156 M N 3.182 122.716 119.600 -0.111 0.000 2.065 156 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 156 M C 1.190 177.341 176.300 -0.248 0.000 1.071 156 M CA 2.264 57.471 55.300 -0.154 0.000 1.109 156 M CB -0.709 31.780 32.600 -0.185 0.000 1.313 156 M HN 0.253 nan 8.290 nan 0.000 0.408 157 E N 0.386 120.325 120.200 -0.435 0.000 2.065 157 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 157 E C 1.993 178.528 176.600 -0.109 0.000 1.016 157 E CA 2.120 58.145 56.400 -0.625 0.000 0.818 157 E CB -0.465 28.866 29.700 -0.615 0.000 0.749 157 E HN 0.515 nan 8.360 nan 0.000 0.453 158 K N 0.522 120.884 120.400 -0.063 0.000 2.097 158 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 158 K C 2.297 178.925 176.600 0.047 0.000 1.049 158 K CA 1.362 57.659 56.287 0.016 0.000 0.933 158 K CB -0.008 32.487 32.500 -0.008 0.000 0.717 158 K HN -0.008 nan 8.250 nan 0.000 0.442 159 R N 0.258 120.767 120.500 0.016 0.000 2.066 159 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 159 R C 1.985 178.351 176.300 0.110 0.000 1.131 159 R CA 1.454 57.574 56.100 0.034 0.000 0.955 159 R CB -0.152 30.135 30.300 -0.022 0.000 0.851 159 R HN 0.059 nan 8.270 nan 0.000 0.432 160 V N 1.203 121.192 119.914 0.125 0.000 2.358 160 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 160 V C 2.521 178.790 176.094 0.292 0.000 1.047 160 V CA 1.791 64.232 62.300 0.235 0.000 1.035 160 V CB -0.644 31.307 31.823 0.213 0.000 0.658 160 V HN 0.558 nan 8.190 nan 0.000 0.452 161 A N 0.673 123.665 122.820 0.288 0.000 1.902 161 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 161 A C 2.418 180.072 177.584 0.116 0.000 1.181 161 A CA 1.978 54.115 52.037 0.168 0.000 0.623 161 A CB -1.227 17.893 19.000 0.201 0.000 0.818 161 A HN 0.520 nan 8.150 nan 0.000 0.443 162 G N -1.684 107.202 108.800 0.143 0.000 2.418 162 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 162 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 162 G C 1.403 176.408 174.900 0.175 0.000 1.158 162 G CA 1.094 46.270 45.100 0.126 0.000 0.771 162 G HN 0.700 nan 8.290 nan 0.000 0.545 163 W N 1.069 122.393 121.300 0.039 0.000 2.379 163 W HA -0.066 4.594 4.660 0.000 0.000 0.307 163 W C 2.448 179.021 176.519 0.090 0.000 1.200 163 W CA 1.652 59.036 57.345 0.065 0.000 1.297 163 W CB -0.458 29.046 29.460 0.074 0.000 1.140 163 W HN 0.028 nan 8.180 nan 0.000 0.507 164 V N 1.200 121.134 119.914 0.033 0.000 2.287 164 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 164 V C 2.185 178.213 176.094 -0.110 0.000 1.053 164 V CA 2.520 64.724 62.300 -0.161 0.000 1.027 164 V CB -1.005 30.688 31.823 -0.217 0.000 0.646 164 V HN 0.225 nan 8.190 nan 0.000 0.447 165 E N -0.015 120.153 120.200 -0.054 0.000 2.058 165 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 165 E C 2.321 178.888 176.600 -0.056 0.000 0.997 165 E CA 1.402 57.778 56.400 -0.041 0.000 0.801 165 E CB -0.387 29.306 29.700 -0.011 0.000 0.746 165 E HN 0.613 nan 8.360 nan 0.000 0.450 166 A N 0.686 123.471 122.820 -0.058 0.000 1.933 166 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 166 A C 2.468 179.968 177.584 -0.141 0.000 1.175 166 A CA 1.221 53.219 52.037 -0.066 0.000 0.628 166 A CB -0.610 18.383 19.000 -0.011 0.000 0.814 166 A HN 0.135 nan 8.150 nan 0.000 0.444 167 V N -0.598 119.160 119.914 -0.259 0.000 2.358 167 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 167 V C 2.561 178.539 176.094 -0.194 0.000 1.047 167 V CA 1.903 64.014 62.300 -0.316 0.000 1.035 167 V CB -0.567 30.929 31.823 -0.545 0.000 0.658 167 V HN 0.371 nan 8.190 nan 0.000 0.452 168 V N -0.394 119.452 119.914 -0.114 0.000 2.407 168 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 168 V C 2.554 178.609 176.094 -0.065 0.000 1.055 168 V CA 2.265 64.525 62.300 -0.066 0.000 1.049 168 V CB -0.427 31.379 31.823 -0.028 0.000 0.662 168 V HN 0.546 nan 8.190 nan 0.000 0.455 169 S N -0.659 115.003 115.700 -0.064 0.000 2.345 169 S HA -0.242 4.228 4.470 -0.000 0.000 0.220 169 S C 2.010 176.578 174.600 -0.054 0.000 1.031 169 S CA 1.759 59.931 58.200 -0.047 0.000 0.996 169 S CB -0.271 62.908 63.200 -0.035 0.000 0.882 169 S HN 0.741 nan 8.310 nan 0.000 0.445 170 E N 0.512 120.666 120.200 -0.076 0.000 2.085 170 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 170 E C 1.983 178.534 176.600 -0.081 0.000 0.994 170 E CA 1.742 58.094 56.400 -0.080 0.000 0.801 170 E CB -0.116 29.515 29.700 -0.116 0.000 0.743 170 E HN 0.693 nan 8.360 nan 0.000 0.453 171 T N -3.830 110.664 114.554 -0.100 0.000 3.054 171 T HA 0.205 4.555 4.350 -0.000 0.000 0.259 171 T C 1.563 176.229 174.700 -0.058 0.000 1.092 171 T CA 0.647 62.694 62.100 -0.090 0.000 1.121 171 T CB 0.330 69.123 68.868 -0.126 0.000 0.912 171 T HN 0.366 nan 8.240 nan 0.000 0.489 172 G N 0.882 109.653 108.800 -0.049 0.000 2.148 172 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 172 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 172 G C 0.211 175.097 174.900 -0.024 0.000 0.981 172 G CA 0.140 45.221 45.100 -0.031 0.000 0.670 172 G HN 0.667 nan 8.290 nan 0.000 0.528 173 V N 0.000 119.897 119.914 -0.029 0.000 2.409 173 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 173 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 173 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 173 V HN 0.000 nan 8.190 nan 0.000 0.556