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 1vsn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSIDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK ATGALLNLAP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQRNGI DSEDAYPYVG QDEScMYNPT DATA SEQUENCE GKAXAKCRGY REIPEGNEAA LKRAVAAGPV SVAIDASLTS FQFYSAGVYY DATA SEQUENCE ENcSSDLNHA VLAVGYGIKH WIIKNSWGES WGNAGYILMA RNKNXXXNAc DATA SEQUENCE GIANLASFPK MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXRXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXVXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE XXXXXAXXXX XXXXXXXQXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXGXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.042 19.000 0.069 0.000 0.831 2 P HA 0.329 nan 4.420 nan 0.000 0.269 2 P C -0.012 177.376 177.300 0.147 0.000 1.215 2 P CA -0.230 62.909 63.100 0.066 0.000 0.780 2 P CB 0.645 32.337 31.700 -0.012 0.000 0.898 3 D N -0.817 119.625 120.400 0.070 0.000 2.277 3 D HA -0.016 4.617 4.640 -0.012 0.000 0.208 3 D C 0.234 176.596 176.300 0.102 0.000 0.962 3 D CA 1.024 55.075 54.000 0.085 0.000 0.865 3 D CB 0.123 40.926 40.800 0.005 0.000 0.939 3 D HN 0.465 nan 8.370 nan 0.000 0.510 4 S N -0.542 115.118 115.700 -0.066 0.000 2.542 4 S HA 0.594 5.057 4.470 -0.012 0.000 0.276 4 S C -1.097 173.232 174.600 -0.451 0.000 1.148 4 S CA -0.991 57.027 58.200 -0.303 0.000 0.886 4 S CB 2.203 65.290 63.200 -0.189 0.000 1.109 4 S HN -0.012 nan 8.310 nan 0.000 0.458 5 I N 1.190 121.361 120.570 -0.665 0.000 2.787 5 I HA 0.693 4.856 4.170 -0.012 0.000 0.294 5 I C -2.304 173.564 176.117 -0.415 0.000 1.365 5 I CA -0.186 60.785 61.300 -0.550 0.000 1.029 5 I CB 2.365 39.990 38.000 -0.624 0.000 1.313 5 I HN 0.903 nan 8.210 nan 0.000 0.431 6 D N 4.909 125.098 120.400 -0.351 0.000 2.421 6 D HA 0.263 4.896 4.640 -0.012 0.000 0.254 6 D C -0.180 175.976 176.300 -0.241 0.000 1.238 6 D CA -0.071 53.813 54.000 -0.194 0.000 0.919 6 D CB 0.633 41.355 40.800 -0.130 0.000 1.152 6 D HN 0.455 nan 8.370 nan 0.000 0.552 7 Y N 2.023 122.253 120.300 -0.116 0.000 2.574 7 Y HA -0.019 4.523 4.550 -0.012 0.000 0.294 7 Y C 2.177 178.065 175.900 -0.019 0.000 1.142 7 Y CA 0.752 58.768 58.100 -0.140 0.000 1.314 7 Y CB 0.224 38.594 38.460 -0.149 0.000 0.991 7 Y HN 0.287 nan 8.280 nan 0.000 0.555 8 R N -0.030 120.532 120.500 0.103 0.000 2.148 8 R HA -0.096 4.237 4.340 -0.012 0.000 0.223 8 R C 1.819 178.147 176.300 0.046 0.000 1.088 8 R CA 1.048 57.199 56.100 0.086 0.000 0.985 8 R CB -0.133 30.162 30.300 -0.009 0.000 0.880 8 R HN 0.273 nan 8.270 nan 0.000 0.451 9 K N 0.417 120.807 120.400 -0.017 0.000 2.366 9 K HA -0.003 4.310 4.320 -0.012 0.000 0.198 9 K C 1.437 178.032 176.600 -0.008 0.000 1.044 9 K CA 0.673 56.941 56.287 -0.031 0.000 0.973 9 K CB 0.274 32.726 32.500 -0.080 0.000 0.767 9 K HN 0.055 nan 8.250 nan 0.000 0.475 10 K N -0.356 120.050 120.400 0.010 0.000 2.367 10 K HA 0.051 4.364 4.320 -0.012 0.000 0.194 10 K C 0.579 177.356 176.600 0.295 0.000 1.027 10 K CA 0.550 56.892 56.287 0.092 0.000 1.075 10 K CB 0.971 33.432 32.500 -0.064 0.000 0.845 10 K HN 0.283 nan 8.250 nan 0.000 0.529 11 G N 1.394 110.346 108.800 0.253 0.000 2.160 11 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.244 11 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.244 11 G C 0.150 175.233 174.900 0.305 0.000 1.022 11 G CA -0.031 45.208 45.100 0.232 0.000 0.741 11 G HN 0.296 nan 8.290 nan 0.000 0.508 12 Y N -0.794 119.584 120.300 0.131 0.000 2.462 12 Y HA 0.415 4.958 4.550 -0.013 0.000 0.261 12 Y C 1.373 177.338 175.900 0.108 0.000 1.146 12 Y CA -0.039 58.139 58.100 0.129 0.000 1.283 12 Y CB 0.841 39.416 38.460 0.193 0.000 1.090 12 Y HN 0.219 nan 8.280 nan 0.000 0.526 13 V N 0.805 120.884 119.914 0.274 0.000 2.495 13 V HA 0.331 4.444 4.120 -0.012 0.000 0.298 13 V C 0.252 176.446 176.094 0.168 0.000 1.031 13 V CA -1.139 61.291 62.300 0.216 0.000 0.871 13 V CB 1.450 33.428 31.823 0.258 0.000 0.988 13 V HN 0.205 nan 8.190 nan 0.000 0.432 14 T N 3.242 117.878 114.554 0.135 0.000 2.849 14 T HA 0.524 4.867 4.350 -0.012 0.000 0.284 14 T C -2.426 172.347 174.700 0.121 0.000 1.004 14 T CA -1.691 60.474 62.100 0.108 0.000 1.021 14 T CB 1.073 69.988 68.868 0.079 0.000 1.013 14 T HN 0.441 nan 8.240 nan 0.000 0.527 15 P HA 0.173 nan 4.420 nan 0.000 0.269 15 P C -0.497 176.852 177.300 0.082 0.000 1.217 15 P CA -0.526 62.640 63.100 0.109 0.000 0.783 15 P CB 0.242 31.995 31.700 0.089 0.000 0.898 16 V N 3.270 123.222 119.914 0.063 0.000 2.585 16 V HA 0.037 4.150 4.120 -0.012 0.000 0.296 16 V C 0.792 176.884 176.094 -0.004 0.000 1.035 16 V CA 0.475 62.763 62.300 -0.019 0.000 1.084 16 V CB -0.149 31.640 31.823 -0.057 0.000 0.953 16 V HN 0.448 nan 8.190 nan 0.000 0.483 17 K N 3.674 124.048 120.400 -0.043 0.000 2.211 17 K HA 0.440 4.753 4.320 -0.012 0.000 0.237 17 K C -0.429 176.043 176.600 -0.213 0.000 1.002 17 K CA -0.813 55.443 56.287 -0.052 0.000 0.885 17 K CB 1.297 33.861 32.500 0.106 0.000 1.136 17 K HN 0.657 nan 8.250 nan 0.000 0.448 18 N N 0.923 119.502 118.700 -0.200 0.000 2.442 18 N HA 0.022 4.754 4.740 -0.012 0.000 0.274 18 N C 0.752 176.075 175.510 -0.311 0.000 1.002 18 N CA -0.210 52.717 53.050 -0.206 0.000 0.910 18 N CB 0.956 39.421 38.487 -0.037 0.000 1.244 18 N HN 0.466 nan 8.380 nan 0.000 0.492 19 Q N 3.225 122.725 119.800 -0.501 0.000 2.369 19 Q HA 0.142 4.475 4.340 -0.012 0.000 0.206 19 Q C 1.026 177.090 176.000 0.106 0.000 0.963 19 Q CA 0.632 56.211 55.803 -0.374 0.000 0.894 19 Q CB 0.151 28.633 28.738 -0.427 0.000 0.965 19 Q HN 0.714 nan 8.270 nan 0.000 0.475 20 G N 1.362 110.168 108.800 0.009 0.000 2.569 20 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.259 20 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.259 20 G C -0.480 174.399 174.900 -0.035 0.000 1.263 20 G CA 0.035 45.143 45.100 0.014 0.000 0.928 20 G HN 0.330 nan 8.290 nan 0.000 0.572 21 Q N 0.173 119.958 119.800 -0.025 0.000 3.247 21 Q HA 0.429 4.762 4.340 -0.012 0.000 0.326 21 Q C 0.044 176.040 176.000 -0.007 0.000 1.402 21 Q CA 0.492 56.268 55.803 -0.045 0.000 0.994 21 Q CB -0.174 28.533 28.738 -0.051 0.000 1.647 21 Q HN 0.979 nan 8.270 nan 0.000 0.523 22 c N -1.254 117.364 118.600 0.030 0.000 2.811 22 c HA 0.627 5.190 4.570 -0.012 0.000 0.352 22 c C 0.859 175.010 174.090 0.102 0.000 1.098 22 c CA -0.592 55.783 56.329 0.076 0.000 1.295 22 c CB 1.224 43.809 42.510 0.125 0.000 1.758 22 c HN 0.686 nan 8.230 nan 0.000 0.488 23 G N 3.855 112.721 108.800 0.109 0.000 3.401 23 G HA2 0.314 4.267 3.960 -0.012 0.000 0.251 23 G HA3 0.314 4.267 3.960 -0.012 0.000 0.251 23 G C 0.788 175.823 174.900 0.225 0.000 0.960 23 G CA 0.484 45.674 45.100 0.149 0.000 1.900 23 G HN 1.379 nan 8.290 nan 0.000 0.645 24 S N -1.060 114.719 115.700 0.131 0.000 2.573 24 S HA -0.021 4.442 4.470 -0.012 0.000 0.244 24 S C 2.069 176.551 174.600 -0.197 0.000 0.984 24 S CA 0.113 58.233 58.200 -0.134 0.000 1.001 24 S CB -0.868 62.342 63.200 0.016 0.000 0.788 24 S HN 0.715 nan 8.310 nan 0.000 0.456 25 C N 0.777 120.078 119.300 0.000 0.000 2.413 25 C HA -0.043 4.410 4.460 -0.012 0.000 0.277 25 C C 2.665 177.597 174.990 -0.096 0.000 1.265 25 C CA 0.481 59.482 59.018 -0.028 0.000 1.752 25 C CB -2.006 25.723 27.740 -0.018 0.000 1.998 25 C HN 0.895 nan 8.230 nan 0.000 0.489 26 W N 2.354 123.606 121.300 -0.079 0.000 2.363 26 W HA 0.057 4.709 4.660 -0.014 0.000 0.296 26 W C 2.190 178.619 176.519 -0.150 0.000 1.212 26 W CA 1.252 58.509 57.345 -0.147 0.000 1.260 26 W CB -1.459 27.891 29.460 -0.184 0.000 1.131 26 W HN 0.464 nan 8.180 nan 0.000 0.530 27 A N 0.626 122.838 122.820 -1.013 0.000 1.929 27 A HA -0.035 4.278 4.320 -0.012 0.000 0.216 27 A C 1.841 179.069 177.584 -0.593 0.000 1.176 27 A CA 1.192 52.628 52.037 -1.001 0.000 0.628 27 A CB -1.277 16.875 19.000 -1.414 0.000 0.816 27 A HN 0.212 nan 8.150 nan 0.000 0.444 28 F N -0.341 119.335 119.950 -0.456 0.000 2.293 28 F HA -0.053 4.468 4.527 -0.010 0.000 0.297 28 F C 2.889 178.561 175.800 -0.214 0.000 1.089 28 F CA 1.354 59.163 58.000 -0.319 0.000 1.377 28 F CB -0.225 38.581 39.000 -0.322 0.000 1.051 28 F HN 0.256 nan 8.300 nan 0.000 0.511 29 S N -0.783 114.901 115.700 -0.027 0.000 2.383 29 S HA -0.150 4.313 4.470 -0.012 0.000 0.227 29 S C 2.316 176.926 174.600 0.017 0.000 1.026 29 S CA 1.674 59.858 58.200 -0.027 0.000 0.981 29 S CB -0.391 62.771 63.200 -0.063 0.000 0.818 29 S HN 0.274 nan 8.310 nan 0.000 0.472 30 S N 1.143 116.806 115.700 -0.061 0.000 2.345 30 S HA -0.099 4.364 4.470 -0.012 0.000 0.220 30 S C 2.061 176.739 174.600 0.130 0.000 1.031 30 S CA 1.466 59.641 58.200 -0.041 0.000 0.996 30 S CB -0.663 62.374 63.200 -0.270 0.000 0.882 30 S HN 0.690 nan 8.310 nan 0.000 0.445 31 V N 0.972 120.872 119.914 -0.023 0.000 2.515 31 V HA 0.037 4.150 4.120 -0.012 0.000 0.250 31 V C 2.169 178.287 176.094 0.040 0.000 1.058 31 V CA 1.908 64.201 62.300 -0.011 0.000 1.064 31 V CB -1.601 30.135 31.823 -0.146 0.000 0.675 31 V HN 0.421 nan 8.190 nan 0.000 0.461 32 G N 0.022 108.851 108.800 0.047 0.000 2.422 32 G HA2 -0.102 3.850 3.960 -0.012 0.000 0.218 32 G HA3 -0.102 3.850 3.960 -0.012 0.000 0.218 32 G C 1.707 176.667 174.900 0.101 0.000 1.146 32 G CA 1.130 46.273 45.100 0.072 0.000 0.769 32 G HN 0.881 nan 8.290 nan 0.000 0.547 33 A N 0.351 123.261 122.820 0.150 0.000 1.929 33 A HA 0.216 4.529 4.320 -0.012 0.000 0.216 33 A C 2.397 180.047 177.584 0.110 0.000 1.176 33 A CA 0.955 53.087 52.037 0.158 0.000 0.628 33 A CB -0.317 18.851 19.000 0.279 0.000 0.816 33 A HN 0.336 nan 8.150 nan 0.000 0.444 34 L N -0.751 120.558 121.223 0.144 0.000 2.093 34 L HA -0.164 4.168 4.340 -0.012 0.000 0.208 34 L C 2.515 179.414 176.870 0.048 0.000 1.085 34 L CA 1.367 56.262 54.840 0.092 0.000 0.755 34 L CB -0.436 41.705 42.059 0.137 0.000 0.904 34 L HN 0.452 nan 8.230 nan 0.000 0.435 35 E N -0.160 120.070 120.200 0.050 0.000 2.106 35 E HA -0.162 4.181 4.350 -0.012 0.000 0.192 35 E C 2.209 178.813 176.600 0.006 0.000 0.984 35 E CA 1.012 57.429 56.400 0.027 0.000 0.806 35 E CB -0.243 29.481 29.700 0.040 0.000 0.750 35 E HN 0.541 nan 8.360 nan 0.000 0.458 36 G N 0.660 109.483 108.800 0.038 0.000 2.408 36 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.217 36 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.217 36 G C 1.528 176.416 174.900 -0.019 0.000 1.150 36 G CA 0.278 45.411 45.100 0.056 0.000 0.776 36 G HN 0.069 nan 8.290 nan 0.000 0.542 37 Q N -0.335 119.460 119.800 -0.007 0.000 2.172 37 Q HA 0.067 4.400 4.340 -0.012 0.000 0.200 37 Q C 2.505 178.476 176.000 -0.049 0.000 0.964 37 Q CA 0.477 56.269 55.803 -0.018 0.000 0.855 37 Q CB -0.432 28.305 28.738 -0.001 0.000 0.918 37 Q HN 0.476 nan 8.270 nan 0.000 0.444 38 L N 1.213 122.406 121.223 -0.050 0.000 2.056 38 L HA -0.137 4.196 4.340 -0.012 0.000 0.207 38 L C 2.181 178.987 176.870 -0.107 0.000 1.078 38 L CA 1.791 56.599 54.840 -0.053 0.000 0.749 38 L CB -0.393 41.649 42.059 -0.027 0.000 0.901 38 L HN -0.025 nan 8.230 nan 0.000 0.433 39 K N 0.195 120.482 120.400 -0.189 0.000 2.097 39 K HA -0.210 4.102 4.320 -0.012 0.000 0.205 39 K C 2.210 178.570 176.600 -0.400 0.000 1.050 39 K CA 1.773 57.870 56.287 -0.317 0.000 0.938 39 K CB -0.271 31.948 32.500 -0.468 0.000 0.718 39 K HN 0.376 nan 8.250 nan 0.000 0.442 40 K N -0.618 119.550 120.400 -0.386 0.000 2.062 40 K HA -0.016 4.296 4.320 -0.012 0.000 0.205 40 K C 1.846 178.406 176.600 -0.067 0.000 1.051 40 K CA 1.178 57.353 56.287 -0.186 0.000 0.941 40 K CB -0.189 32.322 32.500 0.019 0.000 0.719 40 K HN 0.175 nan 8.250 nan 0.000 0.440 41 A N 0.343 123.127 122.820 -0.061 0.000 1.898 41 A HA -0.072 4.240 4.320 -0.012 0.000 0.214 41 A C 2.023 179.590 177.584 -0.029 0.000 1.183 41 A CA 1.810 53.831 52.037 -0.028 0.000 0.622 41 A CB -0.473 18.516 19.000 -0.018 0.000 0.824 41 A HN 0.570 nan 8.150 nan 0.000 0.444 42 T N -5.958 108.569 114.554 -0.045 0.000 2.971 42 T HA 0.430 4.772 4.350 -0.012 0.000 0.252 42 T C 1.407 176.083 174.700 -0.039 0.000 1.022 42 T CA 1.117 63.197 62.100 -0.033 0.000 0.980 42 T CB 0.469 69.322 68.868 -0.026 0.000 1.044 42 T HN 1.677 nan 8.240 nan 0.000 0.501 43 G N 1.363 110.123 108.800 -0.067 0.000 2.179 43 G HA2 0.004 3.957 3.960 -0.012 0.000 0.260 43 G HA3 0.004 3.957 3.960 -0.012 0.000 0.260 43 G C 0.199 175.065 174.900 -0.058 0.000 0.977 43 G CA -0.117 44.945 45.100 -0.063 0.000 0.641 43 G HN 1.296 nan 8.290 nan 0.000 0.533 44 A N -0.275 122.510 122.820 -0.058 0.000 2.318 44 A HA 0.818 5.131 4.320 -0.012 0.000 0.324 44 A C -0.401 177.154 177.584 -0.048 0.000 1.170 44 A CA -0.520 51.494 52.037 -0.039 0.000 0.810 44 A CB 1.508 20.496 19.000 -0.020 0.000 1.198 44 A HN 1.339 nan 8.150 nan 0.000 0.484 45 L N 3.481 124.686 121.223 -0.030 0.000 2.262 45 L HA 0.704 5.037 4.340 -0.012 0.000 0.288 45 L C -1.319 175.554 176.870 0.004 0.000 1.035 45 L CA -0.035 54.794 54.840 -0.018 0.000 0.820 45 L CB 0.512 42.572 42.059 0.002 0.000 1.204 45 L HN 0.584 nan 8.230 nan 0.000 0.424 46 L N 4.354 125.581 121.223 0.006 0.000 2.354 46 L HA 0.539 4.872 4.340 -0.012 0.000 0.264 46 L C -0.226 176.656 176.870 0.021 0.000 1.008 46 L CA -0.569 54.281 54.840 0.017 0.000 0.819 46 L CB 1.866 43.934 42.059 0.016 0.000 1.339 46 L HN 0.450 nan 8.230 nan 0.000 0.420 47 N N 2.325 121.040 118.700 0.025 0.000 2.430 47 N HA 0.390 5.122 4.740 -0.012 0.000 0.265 47 N C -0.779 174.737 175.510 0.010 0.000 1.100 47 N CA -0.096 52.966 53.050 0.020 0.000 0.961 47 N CB 0.922 39.427 38.487 0.028 0.000 1.075 47 N HN 0.410 nan 8.380 nan 0.000 0.478 48 L N 0.963 122.180 121.223 -0.010 0.000 2.416 48 L HA 0.482 4.815 4.340 -0.012 0.000 0.262 48 L C 0.798 177.624 176.870 -0.072 0.000 1.093 48 L CA -1.051 53.779 54.840 -0.017 0.000 0.801 48 L CB 0.846 42.900 42.059 -0.008 0.000 1.191 48 L HN 0.405 nan 8.230 nan 0.000 0.459 49 A N 2.663 125.445 122.820 -0.063 0.000 2.415 49 A HA 0.368 4.681 4.320 -0.012 0.000 0.309 49 A C -1.630 175.786 177.584 -0.281 0.000 1.356 49 A CA -1.270 50.691 52.037 -0.127 0.000 0.998 49 A CB -0.116 18.861 19.000 -0.038 0.000 1.145 49 A HN 0.535 nan 8.150 nan 0.000 0.545 50 P HA -0.160 nan 4.420 nan 0.000 0.221 50 P C 1.152 178.168 177.300 -0.473 0.000 1.150 50 P CA 0.878 63.567 63.100 -0.685 0.000 0.800 50 P CB 0.416 31.239 31.700 -1.461 0.000 0.787 51 Q N 0.702 120.338 119.800 -0.274 0.000 2.170 51 Q HA -0.136 4.197 4.340 -0.012 0.000 0.203 51 Q C 2.204 177.808 176.000 -0.661 0.000 0.976 51 Q CA 1.366 57.009 55.803 -0.267 0.000 0.858 51 Q CB -1.140 27.535 28.738 -0.104 0.000 0.907 51 Q HN 0.049 nan 8.270 nan 0.000 0.433 52 N N -0.469 117.696 118.700 -0.891 0.000 2.166 52 N HA -0.116 4.616 4.740 -0.012 0.000 0.186 52 N C 1.394 176.654 175.510 -0.417 0.000 1.019 52 N CA 1.199 53.723 53.050 -0.877 0.000 0.856 52 N CB -0.081 38.187 38.487 -0.365 0.000 0.993 52 N HN 0.366 nan 8.380 nan 0.000 0.426 53 L N -0.112 120.902 121.223 -0.350 0.000 2.095 53 L HA -0.033 4.300 4.340 -0.012 0.000 0.204 53 L C 2.463 179.258 176.870 -0.125 0.000 1.080 53 L CA 0.883 55.568 54.840 -0.258 0.000 0.759 53 L CB -0.719 41.178 42.059 -0.270 0.000 0.914 53 L HN 0.068 nan 8.230 nan 0.000 0.439 54 V N -0.827 118.961 119.914 -0.211 0.000 2.407 54 V HA -0.259 3.854 4.120 -0.012 0.000 0.248 54 V C 1.840 177.953 176.094 0.032 0.000 1.055 54 V CA 2.332 64.641 62.300 0.014 0.000 1.049 54 V CB -0.396 31.406 31.823 -0.036 0.000 0.662 54 V HN 0.382 nan 8.190 nan 0.000 0.455 55 D N -0.552 119.809 120.400 -0.065 0.000 2.213 55 D HA 0.007 4.640 4.640 -0.012 0.000 0.205 55 D C 1.981 178.253 176.300 -0.046 0.000 0.961 55 D CA 1.691 55.684 54.000 -0.012 0.000 0.853 55 D CB -0.179 40.672 40.800 0.084 0.000 0.967 55 D HN 0.635 nan 8.370 nan 0.000 0.496 56 c N 0.048 118.537 118.600 -0.186 0.000 2.700 56 c HA 0.206 4.768 4.570 -0.012 0.000 0.297 56 c C 0.983 174.768 174.090 -0.507 0.000 1.293 56 c CA -0.473 55.659 56.329 -0.329 0.000 1.756 56 c CB 0.240 42.494 42.510 -0.426 0.000 2.210 56 c HN -0.030 nan 8.230 nan 0.000 0.553 57 V N 3.566 123.178 119.914 -0.503 0.000 2.390 57 V HA 0.069 4.182 4.120 -0.012 0.000 0.260 57 V C 1.440 177.435 176.094 -0.166 0.000 1.043 57 V CA 0.910 63.007 62.300 -0.338 0.000 1.047 57 V CB 0.090 31.800 31.823 -0.189 0.000 1.066 57 V HN 0.685 nan 8.190 nan 0.000 0.481 58 S N 2.841 118.479 115.700 -0.103 0.000 2.481 58 S HA -0.101 4.362 4.470 -0.012 0.000 0.231 58 S C 1.275 175.831 174.600 -0.074 0.000 0.996 58 S CA 0.546 58.708 58.200 -0.063 0.000 0.942 58 S CB -0.106 63.083 63.200 -0.019 0.000 0.768 58 S HN 0.737 nan 8.310 nan 0.000 0.520 59 E N 1.478 121.624 120.200 -0.089 0.000 2.481 59 E HA 0.266 4.609 4.350 -0.012 0.000 0.195 59 E C 0.200 176.692 176.600 -0.179 0.000 1.047 59 E CA 0.075 56.415 56.400 -0.099 0.000 0.867 59 E CB -0.007 29.652 29.700 -0.068 0.000 0.858 59 E HN 0.475 nan 8.360 nan 0.000 0.513 60 N N -0.135 118.402 118.700 -0.272 0.000 2.563 60 N HA 0.109 4.842 4.740 -0.012 0.000 0.288 60 N C -0.325 175.012 175.510 -0.289 0.000 1.246 60 N CA -0.384 52.389 53.050 -0.462 0.000 0.946 60 N CB 0.988 38.887 38.487 -0.979 0.000 1.213 60 N HN -0.178 nan 8.380 nan 0.000 0.578 61 D N -0.888 119.336 120.400 -0.294 0.000 2.462 61 D HA 0.297 4.930 4.640 -0.012 0.000 0.221 61 D C 0.976 177.284 176.300 0.012 0.000 1.173 61 D CA 0.111 54.039 54.000 -0.120 0.000 0.831 61 D CB -0.120 40.605 40.800 -0.124 0.000 1.001 61 D HN 0.740 nan 8.370 nan 0.000 0.499 62 G N 0.207 109.089 108.800 0.138 0.000 2.596 62 G HA2 -0.416 3.537 3.960 -0.012 0.000 0.304 62 G HA3 -0.416 3.537 3.960 -0.012 0.000 0.304 62 G C 1.471 176.575 174.900 0.340 0.000 1.189 62 G CA 0.304 45.581 45.100 0.295 0.000 0.986 62 G HN 0.373 nan 8.290 nan 0.000 0.548 63 c N 2.190 120.899 118.600 0.180 0.000 2.511 63 c HA 0.369 4.931 4.570 -0.012 0.000 0.277 63 c C 2.764 176.930 174.090 0.126 0.000 1.451 63 c CA 1.182 57.601 56.329 0.150 0.000 1.735 63 c CB -1.391 41.166 42.510 0.077 0.000 1.704 63 c HN 1.061 nan 8.230 nan 0.000 0.571 64 G N -0.547 108.314 108.800 0.101 0.000 2.777 64 G HA2 0.470 4.423 3.960 -0.012 0.000 0.211 64 G HA3 0.470 4.423 3.960 -0.012 0.000 0.211 64 G C 0.679 175.591 174.900 0.019 0.000 1.149 64 G CA 0.928 46.051 45.100 0.038 0.000 0.785 64 G HN 0.845 nan 8.290 nan 0.000 0.536 65 G N -2.290 106.564 108.800 0.090 0.000 2.371 65 G HA2 0.525 4.477 3.960 -0.012 0.000 0.663 65 G HA3 0.525 4.477 3.960 -0.012 0.000 0.663 65 G C -0.168 174.407 174.900 -0.541 0.000 1.311 65 G CA -0.168 44.918 45.100 -0.024 0.000 0.985 65 G HN 1.662 nan 8.290 nan 0.000 0.566 66 G N -2.046 106.174 108.800 -0.966 0.000 2.317 66 G HA2 0.642 4.595 3.960 -0.012 0.000 0.293 66 G HA3 0.642 4.595 3.960 -0.012 0.000 0.293 66 G C -1.782 172.412 174.900 -1.177 0.000 1.287 66 G CA -0.317 43.919 45.100 -1.440 0.000 0.850 66 G HN 1.249 nan 8.290 nan 0.000 0.515 67 Y N -0.525 119.366 120.300 -0.682 0.000 2.468 67 Y HA 0.513 5.058 4.550 -0.010 0.000 0.342 67 Y C 1.536 177.249 175.900 -0.313 0.000 1.021 67 Y CA -0.963 56.919 58.100 -0.362 0.000 1.079 67 Y CB 2.251 40.529 38.460 -0.304 0.000 1.226 67 Y HN 0.410 nan 8.280 nan 0.000 0.460 68 M N 0.046 119.598 119.600 -0.079 0.000 2.229 68 M HA -0.127 4.345 4.480 -0.012 0.000 0.264 68 M C 2.136 178.017 176.300 -0.699 0.000 1.063 68 M CA 1.823 56.887 55.300 -0.393 0.000 1.114 68 M CB -0.632 31.742 32.600 -0.376 0.000 1.387 68 M HN 0.864 nan 8.290 nan 0.000 0.420 69 T N -1.873 112.404 114.554 -0.462 0.000 2.788 69 T HA -0.133 4.210 4.350 -0.012 0.000 0.268 69 T C 1.637 176.065 174.700 -0.454 0.000 1.044 69 T CA 1.923 63.611 62.100 -0.686 0.000 1.139 69 T CB -0.922 67.501 68.868 -0.742 0.000 0.867 69 T HN 0.499 nan 8.240 nan 0.000 0.454 70 N N 1.589 120.132 118.700 -0.261 0.000 2.244 70 N HA 0.130 4.862 4.740 -0.012 0.000 0.183 70 N C 2.270 177.747 175.510 -0.055 0.000 1.016 70 N CA 0.779 53.751 53.050 -0.130 0.000 0.866 70 N CB -0.272 38.122 38.487 -0.154 0.000 0.980 70 N HN 0.554 nan 8.380 nan 0.000 0.430 71 A N 0.774 123.522 122.820 -0.120 0.000 1.898 71 A HA -0.055 4.257 4.320 -0.012 0.000 0.216 71 A C 1.798 179.436 177.584 0.091 0.000 1.181 71 A CA 0.966 53.011 52.037 0.014 0.000 0.620 71 A CB -0.806 18.181 19.000 -0.022 0.000 0.819 71 A HN 0.245 nan 8.150 nan 0.000 0.442 72 F N -0.422 119.564 119.950 0.061 0.000 2.146 72 F HA -0.190 4.331 4.527 -0.011 0.000 0.298 72 F C 2.740 178.610 175.800 0.116 0.000 1.096 72 F CA 1.298 59.342 58.000 0.074 0.000 1.275 72 F CB -0.179 38.847 39.000 0.042 0.000 1.008 72 F HN 0.294 nan 8.300 nan 0.000 0.480 73 Q N -0.159 119.825 119.800 0.307 0.000 2.170 73 Q HA -0.265 4.068 4.340 -0.012 0.000 0.203 73 Q C 2.085 178.177 176.000 0.152 0.000 0.976 73 Q CA 1.668 57.620 55.803 0.247 0.000 0.858 73 Q CB -0.323 28.551 28.738 0.228 0.000 0.907 73 Q HN 0.597 nan 8.270 nan 0.000 0.433 74 Y N -0.140 120.196 120.300 0.060 0.000 2.163 74 Y HA -0.174 4.370 4.550 -0.011 0.000 0.288 74 Y C 1.877 177.777 175.900 -0.001 0.000 1.136 74 Y CA 1.454 59.562 58.100 0.014 0.000 1.147 74 Y CB -0.390 38.069 38.460 -0.001 0.000 0.987 74 Y HN -0.078 nan 8.280 nan 0.000 0.509 75 V N 1.375 121.210 119.914 -0.131 0.000 2.392 75 V HA -0.348 3.764 4.120 -0.012 0.000 0.249 75 V C 2.476 178.463 176.094 -0.180 0.000 1.059 75 V CA 2.346 64.528 62.300 -0.196 0.000 1.051 75 V CB -0.849 31.020 31.823 0.077 0.000 0.658 75 V HN 0.568 nan 8.190 nan 0.000 0.455 76 Q N 0.036 119.796 119.800 -0.067 0.000 2.016 76 Q HA -0.199 4.134 4.340 -0.012 0.000 0.200 76 Q C 2.505 178.446 176.000 -0.099 0.000 0.978 76 Q CA 1.636 57.412 55.803 -0.046 0.000 0.833 76 Q CB -0.044 28.708 28.738 0.024 0.000 0.895 76 Q HN 0.552 nan 8.270 nan 0.000 0.427 77 R N 0.337 120.765 120.500 -0.120 0.000 2.115 77 R HA -0.065 4.268 4.340 -0.012 0.000 0.230 77 R C 2.196 178.376 176.300 -0.199 0.000 1.111 77 R CA 1.230 57.257 56.100 -0.121 0.000 0.976 77 R CB -0.304 29.952 30.300 -0.074 0.000 0.870 77 R HN 0.438 nan 8.270 nan 0.000 0.445 78 N N 0.254 118.718 118.700 -0.393 0.000 2.174 78 N HA -0.073 4.660 4.740 -0.012 0.000 0.191 78 N C 0.556 175.875 175.510 -0.319 0.000 1.059 78 N CA 1.137 53.889 53.050 -0.497 0.000 0.889 78 N CB -0.013 37.822 38.487 -1.088 0.000 1.069 78 N HN 0.148 nan 8.380 nan 0.000 0.461 79 G N 1.216 109.930 108.800 -0.143 0.000 2.955 79 G HA2 -0.231 3.721 3.960 -0.012 0.000 0.604 79 G HA3 -0.231 3.721 3.960 -0.012 0.000 0.604 79 G C -0.661 174.199 174.900 -0.067 0.000 1.572 79 G CA 0.202 45.289 45.100 -0.021 0.000 1.016 79 G HN 0.655 nan 8.290 nan 0.000 0.569 80 I N 0.190 120.846 120.570 0.143 0.000 2.722 80 I HA 0.404 4.567 4.170 -0.012 0.000 0.295 80 I C -0.711 175.587 176.117 0.302 0.000 1.161 80 I CA -1.136 60.297 61.300 0.222 0.000 1.032 80 I CB 1.756 39.835 38.000 0.133 0.000 1.244 80 I HN 0.621 nan 8.210 nan 0.000 0.421 81 D N 4.247 124.864 120.400 0.363 0.000 2.358 81 D HA 0.240 4.873 4.640 -0.012 0.000 0.244 81 D C -0.070 176.315 176.300 0.143 0.000 1.163 81 D CA 0.131 54.278 54.000 0.244 0.000 0.945 81 D CB 1.477 42.458 40.800 0.301 0.000 1.152 81 D HN 0.582 nan 8.370 nan 0.000 0.451 82 S N 0.004 115.768 115.700 0.106 0.000 2.632 82 S HA 0.086 4.549 4.470 -0.012 0.000 0.267 82 S C 1.082 175.729 174.600 0.080 0.000 1.276 82 S CA -0.585 57.658 58.200 0.070 0.000 0.998 82 S CB 1.742 64.974 63.200 0.053 0.000 0.953 82 S HN 0.409 nan 8.310 nan 0.000 0.547 83 E N 0.878 121.110 120.200 0.054 0.000 2.118 83 E HA -0.188 4.155 4.350 -0.012 0.000 0.195 83 E C 1.054 177.707 176.600 0.087 0.000 0.992 83 E CA 1.920 58.358 56.400 0.064 0.000 0.804 83 E CB -0.452 29.274 29.700 0.043 0.000 0.741 83 E HN 0.709 nan 8.360 nan 0.000 0.458 84 D N -0.342 120.098 120.400 0.067 0.000 2.178 84 D HA -0.089 4.543 4.640 -0.012 0.000 0.202 84 D C 1.520 177.853 176.300 0.055 0.000 0.974 84 D CA 1.421 55.455 54.000 0.056 0.000 0.841 84 D CB -0.226 40.597 40.800 0.038 0.000 0.953 84 D HN 0.347 nan 8.370 nan 0.000 0.478 85 A N -1.066 121.794 122.820 0.067 0.000 2.178 85 A HA -0.013 4.299 4.320 -0.012 0.000 0.211 85 A C 0.514 178.153 177.584 0.092 0.000 1.157 85 A CA 0.233 52.299 52.037 0.049 0.000 0.780 85 A CB -0.063 18.958 19.000 0.035 0.000 0.828 85 A HN 0.326 nan 8.150 nan 0.000 0.476 86 Y N -0.077 120.231 120.300 0.014 0.000 2.517 86 Y HA 0.283 4.825 4.550 -0.013 0.000 0.328 86 Y C -2.995 172.925 175.900 0.033 0.000 1.130 86 Y CA -2.379 55.735 58.100 0.024 0.000 1.280 86 Y CB 1.195 39.684 38.460 0.048 0.000 1.101 86 Y HN 0.089 nan 8.280 nan 0.000 0.610 87 P HA -0.103 nan 4.420 nan 0.000 0.266 87 P C -1.070 176.353 177.300 0.204 0.000 1.195 87 P CA 0.440 63.654 63.100 0.190 0.000 0.768 87 P CB 0.355 32.123 31.700 0.114 0.000 0.838 88 Y N 3.843 124.178 120.300 0.058 0.000 2.436 88 Y HA 0.186 4.728 4.550 -0.015 0.000 0.336 88 Y C 1.154 177.090 175.900 0.061 0.000 1.049 88 Y CA 0.093 58.214 58.100 0.035 0.000 1.294 88 Y CB 0.383 38.867 38.460 0.040 0.000 1.179 88 Y HN 0.190 nan 8.280 nan 0.000 0.520 89 V N 2.140 121.729 119.914 -0.542 0.000 3.604 89 V HA 0.382 4.495 4.120 -0.012 0.000 0.277 89 V C 1.208 176.972 176.094 -0.550 0.000 1.399 89 V CA 0.299 62.364 62.300 -0.391 0.000 1.034 89 V CB 0.019 31.741 31.823 -0.169 0.000 0.824 89 V HN 1.216 nan 8.190 nan 0.000 0.439 90 G N 1.171 109.336 108.800 -1.059 0.000 2.147 90 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.244 90 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.244 90 G C -0.077 174.685 174.900 -0.229 0.000 1.005 90 G CA 0.612 45.352 45.100 -0.600 0.000 0.713 90 G HN 1.099 nan 8.290 nan 0.000 0.515 91 Q N -0.849 118.827 119.800 -0.206 0.000 2.462 91 Q HA 0.588 4.921 4.340 -0.012 0.000 0.285 91 Q C -1.711 174.257 176.000 -0.054 0.000 1.035 91 Q CA -1.245 54.505 55.803 -0.089 0.000 0.799 91 Q CB 1.443 30.138 28.738 -0.073 0.000 1.452 91 Q HN 0.071 nan 8.270 nan 0.000 0.404 92 D N 1.701 122.092 120.400 -0.015 0.000 2.343 92 D HA 0.213 4.845 4.640 -0.012 0.000 0.255 92 D C -0.540 175.765 176.300 0.008 0.000 1.187 92 D CA 0.472 54.476 54.000 0.006 0.000 0.875 92 D CB 1.044 41.854 40.800 0.016 0.000 1.136 92 D HN 0.393 nan 8.370 nan 0.000 0.469 93 E N 0.076 120.291 120.200 0.025 0.000 2.433 93 E HA 0.304 4.647 4.350 -0.012 0.000 0.273 93 E C -0.418 176.216 176.600 0.056 0.000 0.950 93 E CA -0.927 55.495 56.400 0.037 0.000 0.796 93 E CB 1.487 31.216 29.700 0.048 0.000 1.330 93 E HN 0.368 nan 8.360 nan 0.000 0.455 94 S N -0.522 115.211 115.700 0.054 0.000 2.585 94 S HA 0.067 4.530 4.470 -0.012 0.000 0.273 94 S C 0.455 175.120 174.600 0.109 0.000 1.339 94 S CA -0.887 57.350 58.200 0.061 0.000 1.028 94 S CB 0.784 64.009 63.200 0.042 0.000 0.906 94 S HN 0.647 nan 8.310 nan 0.000 0.528 95 c N 4.279 122.949 118.600 0.116 0.000 2.648 95 c HA 0.371 4.934 4.570 -0.012 0.000 0.406 95 c C 0.528 174.735 174.090 0.195 0.000 1.406 95 c CA -0.196 56.247 56.329 0.189 0.000 1.610 95 c CB -1.566 41.033 42.510 0.149 0.000 2.451 95 c HN 0.893 nan 8.230 nan 0.000 0.608 96 M N 7.563 127.312 119.600 0.248 0.000 3.075 96 M HA 0.283 4.755 4.480 -0.012 0.000 0.340 96 M C -0.566 175.737 176.300 0.006 0.000 1.329 96 M CA -0.589 54.718 55.300 0.011 0.000 0.778 96 M CB -0.407 32.056 32.600 -0.228 0.000 1.389 96 M HN 0.776 nan 8.290 nan 0.000 0.499 97 Y N 1.359 121.782 120.300 0.206 0.000 2.632 97 Y HA 0.231 4.773 4.550 -0.013 0.000 0.329 97 Y C -0.131 175.827 175.900 0.096 0.000 1.174 97 Y CA 0.488 58.742 58.100 0.257 0.000 1.469 97 Y CB 0.383 39.018 38.460 0.292 0.000 1.242 97 Y HN 0.433 nan 8.280 nan 0.000 0.540 98 N N 8.779 127.140 118.700 -0.564 0.000 2.476 98 N HA 0.266 4.998 4.740 -0.012 0.000 0.257 98 N C -2.061 172.993 175.510 -0.759 0.000 0.970 98 N CA -2.575 50.175 53.050 -0.500 0.000 0.938 98 N CB 1.549 39.867 38.487 -0.281 0.000 1.144 98 N HN 0.416 nan 8.380 nan 0.000 0.500 99 P HA -0.069 nan 4.420 nan 0.000 0.222 99 P C 0.682 177.886 177.300 -0.160 0.000 1.147 99 P CA 1.085 63.990 63.100 -0.324 0.000 0.790 99 P CB 0.320 31.978 31.700 -0.070 0.000 0.780 100 T N -0.807 113.658 114.554 -0.149 0.000 2.995 100 T HA 0.027 4.370 4.350 -0.012 0.000 0.269 100 T C 1.840 176.498 174.700 -0.069 0.000 1.091 100 T CA 1.416 63.466 62.100 -0.082 0.000 1.128 100 T CB -0.567 68.258 68.868 -0.071 0.000 0.891 100 T HN 0.224 nan 8.240 nan 0.000 0.492 101 G N 0.907 109.645 108.800 -0.104 0.000 3.189 101 G HA2 0.136 4.089 3.960 -0.012 0.000 0.225 101 G HA3 0.136 4.089 3.960 -0.012 0.000 0.225 101 G C 0.289 175.188 174.900 -0.003 0.000 1.159 101 G CA -0.470 44.600 45.100 -0.049 0.000 0.763 101 G HN 0.353 nan 8.290 nan 0.000 0.549 102 K N 1.175 121.576 120.400 0.001 0.000 2.472 102 K HA 0.417 4.730 4.320 -0.012 0.000 0.280 102 K C 0.237 176.880 176.600 0.072 0.000 1.028 102 K CA -0.042 56.300 56.287 0.091 0.000 1.045 102 K CB 0.389 32.963 32.500 0.124 0.000 0.902 102 K HN 0.127 nan 8.250 nan 0.000 0.478 106 K N -1.319 119.101 120.400 0.033 0.000 2.507 106 K HA 0.876 5.189 4.320 -0.012 0.000 0.284 106 K C -0.579 176.031 176.600 0.015 0.000 1.038 106 K CA -0.221 56.077 56.287 0.018 0.000 0.903 106 K CB 1.478 33.982 32.500 0.006 0.000 1.531 106 K HN 2.177 nan 8.250 nan 0.000 0.430 107 C N -0.904 118.400 119.300 0.008 0.000 3.173 107 C HA 0.680 5.133 4.460 -0.012 0.000 0.310 107 C C -0.831 174.157 174.990 -0.003 0.000 1.306 107 C CA -0.861 58.159 59.018 0.003 0.000 1.426 107 C CB 1.540 29.285 27.740 0.009 0.000 1.800 107 C HN 1.012 nan 8.230 nan 0.000 0.470 108 R N 1.800 122.291 120.500 -0.015 0.000 2.997 108 R HA 0.586 4.919 4.340 -0.012 0.000 0.358 108 R C 0.662 176.939 176.300 -0.039 0.000 1.191 108 R CA 0.691 56.778 56.100 -0.022 0.000 1.113 108 R CB 0.669 30.955 30.300 -0.025 0.000 1.433 108 R HN 1.671 nan 8.270 nan 0.000 0.584 109 G N 0.705 109.497 108.800 -0.012 0.000 2.409 109 G HA2 -0.186 3.766 3.960 -0.012 0.000 0.421 109 G HA3 -0.186 3.766 3.960 -0.012 0.000 0.421 109 G C -1.393 173.489 174.900 -0.030 0.000 1.259 109 G CA -0.627 44.452 45.100 -0.035 0.000 1.011 109 G HN 0.275 nan 8.290 nan 0.000 0.497 110 Y N -1.885 118.320 120.300 -0.159 0.000 2.655 110 Y HA 0.943 5.486 4.550 -0.011 0.000 0.336 110 Y C -0.486 175.207 175.900 -0.346 0.000 1.154 110 Y CA -1.646 56.275 58.100 -0.298 0.000 1.055 110 Y CB 1.312 39.696 38.460 -0.126 0.000 1.295 110 Y HN 0.678 nan 8.280 nan 0.000 0.465 111 R N 1.303 121.520 120.500 -0.472 0.000 2.621 111 R HA 0.386 4.719 4.340 -0.012 0.000 0.284 111 R C -1.431 174.622 176.300 -0.413 0.000 0.998 111 R CA -0.973 54.799 56.100 -0.546 0.000 0.895 111 R CB 2.170 32.006 30.300 -0.772 0.000 1.195 111 R HN 0.962 nan 8.270 nan 0.000 0.450 112 E N 1.848 121.968 120.200 -0.133 0.000 2.242 112 E HA 0.386 4.729 4.350 -0.012 0.000 0.275 112 E C -0.141 176.460 176.600 0.002 0.000 1.002 112 E CA -0.904 55.486 56.400 -0.017 0.000 0.841 112 E CB 1.729 31.460 29.700 0.052 0.000 1.109 112 E HN 0.244 nan 8.360 nan 0.000 0.394 113 I N 3.153 123.756 120.570 0.055 0.000 2.428 113 I HA 0.143 4.306 4.170 -0.012 0.000 0.289 113 I C -2.136 174.009 176.117 0.047 0.000 1.019 113 I CA -1.995 59.355 61.300 0.083 0.000 1.351 113 I CB 0.469 38.531 38.000 0.103 0.000 1.412 113 I HN 0.272 nan 8.210 nan 0.000 0.513 114 P HA -0.051 nan 4.420 nan 0.000 0.262 114 P C -0.426 176.890 177.300 0.026 0.000 1.182 114 P CA -0.118 62.999 63.100 0.030 0.000 0.761 114 P CB 0.266 31.986 31.700 0.033 0.000 0.795 115 E N 2.766 122.976 120.200 0.017 0.000 2.585 115 E HA 0.054 4.396 4.350 -0.012 0.000 0.252 115 E C 1.157 177.769 176.600 0.021 0.000 0.981 115 E CA 0.886 57.295 56.400 0.014 0.000 0.943 115 E CB -0.530 29.174 29.700 0.007 0.000 0.923 115 E HN 0.776 nan 8.360 nan 0.000 0.486 116 G N 4.234 113.048 108.800 0.024 0.000 2.184 116 G HA2 -0.307 3.645 3.960 -0.012 0.000 0.264 116 G HA3 -0.307 3.645 3.960 -0.012 0.000 0.264 116 G C 0.229 175.158 174.900 0.049 0.000 0.975 116 G CA 0.293 45.414 45.100 0.036 0.000 0.642 116 G HN 0.618 nan 8.290 nan 0.000 0.536 117 N N 1.042 119.771 118.700 0.048 0.000 2.521 117 N HA 0.305 5.038 4.740 -0.012 0.000 0.236 117 N C 1.250 176.813 175.510 0.087 0.000 1.067 117 N CA -0.028 53.058 53.050 0.061 0.000 0.939 117 N CB 0.473 38.990 38.487 0.050 0.000 1.201 117 N HN 0.539 nan 8.380 nan 0.000 0.511 118 E N 1.656 121.935 120.200 0.131 0.000 2.208 118 E HA -0.086 4.257 4.350 -0.012 0.000 0.193 118 E C 1.310 178.055 176.600 0.241 0.000 0.988 118 E CA 0.633 57.185 56.400 0.254 0.000 0.828 118 E CB 0.242 30.151 29.700 0.349 0.000 0.763 118 E HN 0.666 nan 8.360 nan 0.000 0.478 119 A N 1.343 124.234 122.820 0.118 0.000 1.929 119 A HA -0.001 4.312 4.320 -0.012 0.000 0.216 119 A C 2.336 179.958 177.584 0.062 0.000 1.176 119 A CA 1.360 53.431 52.037 0.057 0.000 0.628 119 A CB -0.303 18.713 19.000 0.026 0.000 0.816 119 A HN 0.268 nan 8.150 nan 0.000 0.444 120 A N -0.631 122.234 122.820 0.075 0.000 1.968 120 A HA 0.073 4.385 4.320 -0.012 0.000 0.217 120 A C 2.044 179.683 177.584 0.092 0.000 1.169 120 A CA 1.506 53.588 52.037 0.074 0.000 0.638 120 A CB -0.476 18.566 19.000 0.071 0.000 0.812 120 A HN 0.593 nan 8.150 nan 0.000 0.446 121 L N 0.025 121.311 121.223 0.105 0.000 2.141 121 L HA -0.060 4.273 4.340 -0.012 0.000 0.209 121 L C 2.188 179.165 176.870 0.179 0.000 1.094 121 L CA 2.352 57.239 54.840 0.078 0.000 0.763 121 L CB -0.493 41.514 42.059 -0.087 0.000 0.908 121 L HN 0.450 nan 8.230 nan 0.000 0.437 122 K N -0.601 119.946 120.400 0.244 0.000 2.057 122 K HA -0.156 4.156 4.320 -0.012 0.000 0.206 122 K C 2.219 178.828 176.600 0.015 0.000 1.050 122 K CA 1.272 57.574 56.287 0.024 0.000 0.935 122 K CB -0.062 32.266 32.500 -0.287 0.000 0.715 122 K HN 0.306 nan 8.250 nan 0.000 0.439 123 R N -0.052 120.471 120.500 0.038 0.000 2.115 123 R HA -0.049 4.284 4.340 -0.012 0.000 0.230 123 R C 2.350 178.684 176.300 0.056 0.000 1.111 123 R CA 0.995 57.128 56.100 0.055 0.000 0.976 123 R CB -0.220 30.105 30.300 0.041 0.000 0.870 123 R HN 0.230 nan 8.270 nan 0.000 0.445 124 A N 0.765 123.613 122.820 0.046 0.000 1.898 124 A HA -0.088 4.225 4.320 -0.012 0.000 0.216 124 A C 2.336 179.872 177.584 -0.081 0.000 1.181 124 A CA 1.167 53.167 52.037 -0.061 0.000 0.620 124 A CB -0.446 18.556 19.000 0.004 0.000 0.819 124 A HN 0.090 nan 8.150 nan 0.000 0.442 125 V N -0.084 119.887 119.914 0.095 0.000 2.343 125 V HA -0.233 3.880 4.120 -0.012 0.000 0.247 125 V C 3.050 179.315 176.094 0.285 0.000 1.051 125 V CA 1.927 64.341 62.300 0.190 0.000 1.036 125 V CB -1.196 30.903 31.823 0.460 0.000 0.654 125 V HN 0.606 nan 8.190 nan 0.000 0.451 126 A N -0.093 122.946 122.820 0.365 0.000 1.933 126 A HA -0.027 4.285 4.320 -0.012 0.000 0.218 126 A C 2.214 179.910 177.584 0.187 0.000 1.175 126 A CA 1.874 54.103 52.037 0.319 0.000 0.628 126 A CB -0.574 18.606 19.000 0.301 0.000 0.814 126 A HN 0.595 nan 8.150 nan 0.000 0.444 127 A N -1.530 121.338 122.820 0.080 0.000 2.251 127 A HA 0.514 4.827 4.320 -0.012 0.000 0.209 127 A C 1.123 178.676 177.584 -0.052 0.000 1.187 127 A CA 1.065 53.110 52.037 0.014 0.000 0.823 127 A CB -0.484 18.506 19.000 -0.017 0.000 0.846 127 A HN 0.960 nan 8.150 nan 0.000 0.486 128 G N -1.337 107.218 108.800 -0.410 0.000 2.846 128 G HA2 0.507 4.460 3.960 -0.012 0.000 0.299 128 G HA3 0.507 4.460 3.960 -0.012 0.000 0.299 128 G C -3.317 171.242 174.900 -0.569 0.000 1.242 128 G CA -1.171 43.405 45.100 -0.874 0.000 0.800 128 G HN -0.102 nan 8.290 nan 0.000 0.538 129 P HA 0.279 nan 4.420 nan 0.000 0.261 129 P C -0.509 176.778 177.300 -0.023 0.000 1.183 129 P CA 0.158 63.182 63.100 -0.127 0.000 0.761 129 P CB 0.944 32.632 31.700 -0.020 0.000 0.785 130 V N 4.102 124.034 119.914 0.030 0.000 2.555 130 V HA 0.230 4.343 4.120 -0.012 0.000 0.302 130 V C 0.262 176.418 176.094 0.102 0.000 1.038 130 V CA -0.414 61.947 62.300 0.102 0.000 0.887 130 V CB 2.034 33.913 31.823 0.092 0.000 0.991 130 V HN 0.396 nan 8.190 nan 0.000 0.434 131 S N 3.639 119.440 115.700 0.169 0.000 2.505 131 S HA 0.512 4.975 4.470 -0.012 0.000 0.276 131 S C -0.171 174.463 174.600 0.057 0.000 1.274 131 S CA -0.442 57.834 58.200 0.127 0.000 1.053 131 S CB 0.973 64.305 63.200 0.220 0.000 0.919 131 S HN 0.787 nan 8.310 nan 0.000 0.490 132 V N 0.214 120.117 119.914 -0.017 0.000 2.914 132 V HA 1.009 5.122 4.120 -0.012 0.000 0.314 132 V C -0.317 175.729 176.094 -0.079 0.000 1.084 132 V CA -1.367 60.896 62.300 -0.061 0.000 0.963 132 V CB 1.545 33.288 31.823 -0.133 0.000 1.025 132 V HN 0.855 nan 8.190 nan 0.000 0.432 133 A N 4.267 127.049 122.820 -0.064 0.000 2.318 133 A HA 0.975 5.288 4.320 -0.012 0.000 0.324 133 A C -0.397 177.149 177.584 -0.064 0.000 1.170 133 A CA -0.625 51.376 52.037 -0.060 0.000 0.810 133 A CB 0.807 19.803 19.000 -0.007 0.000 1.198 133 A HN 1.699 nan 8.150 nan 0.000 0.484 134 I N -1.569 118.953 120.570 -0.079 0.000 3.264 134 I HA 0.653 4.815 4.170 -0.012 0.000 0.315 134 I C -1.163 174.897 176.117 -0.094 0.000 1.154 134 I CA -1.041 60.211 61.300 -0.079 0.000 0.962 134 I CB 2.182 40.115 38.000 -0.111 0.000 1.265 134 I HN 0.430 nan 8.210 nan 0.000 0.463 135 D N 2.284 122.623 120.400 -0.101 0.000 2.359 135 D HA 0.599 5.232 4.640 -0.012 0.000 0.230 135 D C 0.018 176.154 176.300 -0.273 0.000 1.118 135 D CA -0.316 53.618 54.000 -0.109 0.000 0.844 135 D CB 1.655 42.432 40.800 -0.038 0.000 1.059 135 D HN 0.764 nan 8.370 nan 0.000 0.493 136 A N 2.922 125.518 122.820 -0.374 0.000 2.594 136 A HA 0.176 4.489 4.320 -0.012 0.000 0.287 136 A C 1.484 178.912 177.584 -0.260 0.000 1.227 136 A CA 0.129 51.712 52.037 -0.757 0.000 0.952 136 A CB -0.203 18.145 19.000 -1.087 0.000 1.161 136 A HN 0.479 nan 8.150 nan 0.000 0.524 137 S N -0.296 115.347 115.700 -0.096 0.000 2.461 137 S HA 0.165 4.627 4.470 -0.012 0.000 0.228 137 S C 0.739 175.392 174.600 0.088 0.000 1.005 137 S CA 0.000 58.204 58.200 0.006 0.000 0.942 137 S CB -0.601 62.601 63.200 0.003 0.000 0.776 137 S HN 0.442 nan 8.310 nan 0.000 0.514 138 L N 1.948 123.256 121.223 0.141 0.000 2.439 138 L HA 0.171 4.504 4.340 -0.012 0.000 0.269 138 L C 1.714 178.762 176.870 0.297 0.000 1.179 138 L CA -0.302 54.669 54.840 0.219 0.000 0.828 138 L CB 0.175 42.393 42.059 0.266 0.000 1.106 138 L HN 0.132 nan 8.230 nan 0.000 0.467 139 T N -0.657 114.067 114.554 0.282 0.000 2.833 139 T HA -0.152 4.191 4.350 -0.012 0.000 0.269 139 T C 1.896 176.865 174.700 0.448 0.000 1.054 139 T CA 1.644 63.960 62.100 0.360 0.000 1.135 139 T CB -0.097 68.958 68.868 0.312 0.000 0.869 139 T HN 0.857 nan 8.240 nan 0.000 0.466 140 S N 0.973 116.920 115.700 0.413 0.000 2.419 140 S HA -0.062 4.401 4.470 -0.012 0.000 0.233 140 S C 1.756 176.614 174.600 0.430 0.000 1.016 140 S CA 0.521 59.004 58.200 0.471 0.000 0.974 140 S CB -0.752 62.767 63.200 0.532 0.000 0.786 140 S HN 0.492 nan 8.310 nan 0.000 0.492 141 F N 2.813 122.877 119.950 0.190 0.000 2.149 141 F HA 0.015 4.532 4.527 -0.016 0.000 0.294 141 F C 2.654 178.631 175.800 0.294 0.000 1.095 141 F CA 1.249 59.206 58.000 -0.071 0.000 1.276 141 F CB -0.284 38.674 39.000 -0.071 0.000 1.023 141 F HN 0.064 nan 8.300 nan 0.000 0.480 142 Q N -0.163 119.911 119.800 0.455 0.000 2.096 142 Q HA -0.198 4.135 4.340 -0.012 0.000 0.204 142 Q C 1.639 177.678 176.000 0.065 0.000 0.982 142 Q CA 1.642 57.650 55.803 0.341 0.000 0.850 142 Q CB -0.992 27.703 28.738 -0.072 0.000 0.901 142 Q HN 0.507 nan 8.270 nan 0.000 0.422 143 F N -0.247 119.843 119.950 0.234 0.000 2.660 143 F HA 0.147 4.662 4.527 -0.019 0.000 0.297 143 F C 0.520 176.289 175.800 -0.052 0.000 1.132 143 F CA -1.024 57.022 58.000 0.077 0.000 1.372 143 F CB -0.191 38.850 39.000 0.069 0.000 1.003 143 F HN -0.029 nan 8.300 nan 0.000 0.524 144 Y N 2.111 122.311 120.300 -0.167 0.000 2.578 144 Y HA 0.300 4.841 4.550 -0.014 0.000 0.339 144 Y C 0.334 175.997 175.900 -0.396 0.000 1.231 144 Y CA -0.196 57.715 58.100 -0.315 0.000 1.461 144 Y CB 0.579 38.679 38.460 -0.599 0.000 1.323 144 Y HN 0.074 nan 8.280 nan 0.000 0.590 145 S N 4.019 119.021 115.700 -1.164 0.000 2.511 145 S HA 0.632 5.094 4.470 -0.012 0.000 0.283 145 S C -0.709 173.352 174.600 -0.898 0.000 1.078 145 S CA -0.632 57.043 58.200 -0.875 0.000 0.994 145 S CB 0.191 63.150 63.200 -0.403 0.000 1.171 145 S HN 2.172 nan 8.310 nan 0.000 0.444 146 A N 1.395 123.721 122.820 -0.823 0.000 2.439 146 A HA 0.428 4.741 4.320 -0.012 0.000 0.686 146 A C 1.311 178.738 177.584 -0.261 0.000 0.142 146 A CA 0.441 52.243 52.037 -0.393 0.000 0.040 146 A CB -2.028 16.841 19.000 -0.218 0.000 3.973 146 A HN 3.355 nan 8.150 nan 0.000 0.548 147 G N -1.318 107.480 108.800 -0.005 0.000 2.757 147 G HA2 0.322 4.275 3.960 -0.012 0.000 0.638 147 G HA3 0.322 4.275 3.960 -0.012 0.000 0.638 147 G C -0.208 174.858 174.900 0.277 0.000 1.344 147 G CA -0.006 45.162 45.100 0.113 0.000 0.855 147 G HN 2.237 nan 8.290 nan 0.000 0.537 148 V N 1.302 121.361 119.914 0.241 0.000 2.385 148 V HA 0.410 4.523 4.120 -0.012 0.000 0.269 148 V C 0.418 176.725 176.094 0.355 0.000 1.043 148 V CA -0.222 62.241 62.300 0.272 0.000 0.906 148 V CB 0.911 32.864 31.823 0.218 0.000 0.995 148 V HN 0.786 nan 8.190 nan 0.000 0.467 149 Y N 6.669 127.135 120.300 0.276 0.000 2.377 149 Y HA 0.476 5.020 4.550 -0.010 0.000 0.330 149 Y C -0.539 175.560 175.900 0.330 0.000 1.108 149 Y CA 0.168 58.440 58.100 0.286 0.000 1.308 149 Y CB 0.504 39.044 38.460 0.133 0.000 1.216 149 Y HN 0.655 nan 8.280 nan 0.000 0.518 150 Y N 3.878 123.857 120.300 -0.535 0.000 2.725 150 Y HA 0.235 4.779 4.550 -0.011 0.000 0.333 150 Y C -0.185 175.412 175.900 -0.505 0.000 1.242 150 Y CA -0.871 56.965 58.100 -0.440 0.000 1.059 150 Y CB 1.262 39.651 38.460 -0.117 0.000 1.306 150 Y HN 0.643 nan 8.280 nan 0.000 0.454 151 E N -0.893 118.968 120.200 -0.565 0.000 2.508 151 E HA 0.199 4.542 4.350 -0.012 0.000 0.217 151 E C -0.118 176.392 176.600 -0.151 0.000 0.896 151 E CA 0.268 56.478 56.400 -0.317 0.000 1.118 151 E CB 0.304 29.946 29.700 -0.096 0.000 1.133 151 E HN 0.683 nan 8.360 nan 0.000 0.526 152 N N 0.327 118.955 118.700 -0.119 0.000 2.398 152 N HA 0.079 4.811 4.740 -0.012 0.000 0.188 152 N C -0.300 175.195 175.510 -0.024 0.000 1.122 152 N CA -0.064 52.962 53.050 -0.040 0.000 0.866 152 N CB 0.410 38.895 38.487 -0.002 0.000 0.970 152 N HN 0.096 nan 8.380 nan 0.000 0.462 153 c N 1.050 119.615 118.600 -0.058 0.000 2.648 153 c HA 0.222 4.784 4.570 -0.012 0.000 0.415 153 c C 0.907 174.998 174.090 0.000 0.000 1.366 153 c CA -0.306 56.017 56.329 -0.009 0.000 1.756 153 c CB -0.740 41.764 42.510 -0.010 0.000 2.549 153 c HN 0.268 nan 8.230 nan 0.000 0.597 154 S N 3.412 119.121 115.700 0.014 0.000 2.562 154 S HA 0.260 4.723 4.470 -0.012 0.000 0.275 154 S C 0.934 175.547 174.600 0.022 0.000 1.281 154 S CA -0.397 57.813 58.200 0.017 0.000 1.045 154 S CB 1.207 64.415 63.200 0.014 0.000 0.962 154 S HN 0.871 nan 8.310 nan 0.000 0.503 155 S N 2.159 117.876 115.700 0.028 0.000 2.503 155 S HA 0.131 4.594 4.470 -0.012 0.000 0.217 155 S C -0.023 174.591 174.600 0.023 0.000 0.999 155 S CA 0.009 58.228 58.200 0.032 0.000 0.914 155 S CB 0.040 63.265 63.200 0.042 0.000 0.782 155 S HN 0.749 nan 8.310 nan 0.000 0.520 156 D N 2.030 122.442 120.400 0.019 0.000 3.139 156 D HA 0.435 5.068 4.640 -0.012 0.000 0.268 156 D C -0.766 175.543 176.300 0.015 0.000 1.322 156 D CA 0.230 54.240 54.000 0.017 0.000 0.940 156 D CB 0.225 41.034 40.800 0.016 0.000 1.050 156 D HN 0.236 nan 8.370 nan 0.000 0.503 157 L N 1.067 122.295 121.223 0.009 0.000 5.004 157 L HA -0.011 4.321 4.340 -0.012 0.000 0.245 157 L C -0.392 176.480 176.870 0.003 0.000 1.084 157 L CA -0.538 54.305 54.840 0.005 0.000 0.970 157 L CB 0.502 42.574 42.059 0.022 0.000 1.692 157 L HN -0.025 nan 8.230 nan 0.000 0.407 158 N N -1.018 117.680 118.700 -0.003 0.000 2.067 158 N HA 0.184 4.917 4.740 -0.012 0.000 0.227 158 N C -0.257 175.294 175.510 0.068 0.000 1.348 158 N CA -0.307 52.748 53.050 0.007 0.000 0.879 158 N CB 0.501 38.985 38.487 -0.005 0.000 1.109 158 N HN 0.637 nan 8.380 nan 0.000 0.501 159 H N 0.262 119.274 119.070 -0.097 0.000 2.895 159 H HA 0.819 5.369 4.556 -0.010 0.000 0.373 159 H C -1.646 173.617 175.328 -0.108 0.000 1.174 159 H CA -0.909 55.073 56.048 -0.110 0.000 1.144 159 H CB 1.980 31.616 29.762 -0.210 0.000 1.793 159 H HN 0.237 nan 8.280 nan 0.000 0.551 160 A N 3.576 126.041 122.820 -0.591 0.000 2.343 160 A HA 0.709 5.022 4.320 -0.012 0.000 0.316 160 A C -0.809 176.426 177.584 -0.582 0.000 1.104 160 A CA 0.017 51.806 52.037 -0.413 0.000 0.768 160 A CB 0.405 19.304 19.000 -0.168 0.000 1.213 160 A HN 0.689 nan 8.150 nan 0.000 0.456 161 V N 0.126 119.831 119.914 -0.349 0.000 3.084 161 V HA 0.746 4.859 4.120 -0.012 0.000 0.311 161 V C -0.652 175.371 176.094 -0.118 0.000 1.311 161 V CA -0.990 61.149 62.300 -0.269 0.000 1.062 161 V CB 1.606 33.292 31.823 -0.229 0.000 1.113 161 V HN 0.814 nan 8.190 nan 0.000 0.468 162 L N 1.143 122.328 121.223 -0.064 0.000 2.381 162 L HA 0.810 5.142 4.340 -0.012 0.000 0.274 162 L C -0.195 176.711 176.870 0.060 0.000 0.988 162 L CA -0.723 54.123 54.840 0.010 0.000 0.824 162 L CB 1.731 43.811 42.059 0.035 0.000 1.263 162 L HN 1.073 nan 8.230 nan 0.000 0.410 163 A N 4.045 126.904 122.820 0.065 0.000 2.279 163 A HA 0.445 4.758 4.320 -0.012 0.000 0.306 163 A C 0.553 178.249 177.584 0.187 0.000 1.300 163 A CA -0.421 51.694 52.037 0.130 0.000 0.925 163 A CB 0.526 19.542 19.000 0.027 0.000 1.152 163 A HN 0.660 nan 8.150 nan 0.000 0.544 164 V N 0.771 120.840 119.914 0.259 0.000 3.621 164 V HA 0.637 4.750 4.120 -0.012 0.000 0.285 164 V C 0.670 176.971 176.094 0.345 0.000 1.346 164 V CA 0.563 63.025 62.300 0.269 0.000 1.104 164 V CB -0.938 31.062 31.823 0.296 0.000 0.913 164 V HN 1.523 nan 8.190 nan 0.000 0.432 165 G N -0.050 108.976 108.800 0.377 0.000 2.323 165 G HA2 0.498 4.450 3.960 -0.012 0.000 0.291 165 G HA3 0.498 4.450 3.960 -0.012 0.000 0.291 165 G C -1.652 173.500 174.900 0.419 0.000 1.278 165 G CA -0.151 45.127 45.100 0.297 0.000 0.860 165 G HN 1.087 nan 8.290 nan 0.000 0.504 166 Y N -2.177 118.237 120.300 0.189 0.000 2.565 166 Y HA 0.846 5.388 4.550 -0.013 0.000 0.330 166 Y C 0.159 175.975 175.900 -0.139 0.000 1.150 166 Y CA -0.542 57.571 58.100 0.023 0.000 1.055 166 Y CB 1.211 39.540 38.460 -0.218 0.000 1.337 166 Y HN 1.722 nan 8.280 nan 0.000 0.457 167 G N 1.119 109.731 108.800 -0.313 0.000 2.664 167 G HA2 0.665 4.618 3.960 -0.012 0.000 0.303 167 G HA3 0.665 4.618 3.960 -0.012 0.000 0.303 167 G C -2.310 172.123 174.900 -0.778 0.000 1.243 167 G CA -0.992 43.816 45.100 -0.487 0.000 0.826 167 G HN 0.602 nan 8.290 nan 0.000 0.498 168 I N 0.133 120.397 120.570 -0.510 0.000 2.619 168 I HA 0.420 4.583 4.170 -0.012 0.000 0.292 168 I C -0.344 175.740 176.117 -0.055 0.000 1.100 168 I CA -0.526 60.603 61.300 -0.285 0.000 1.043 168 I CB 2.543 40.455 38.000 -0.146 0.000 1.239 168 I HN 0.264 nan 8.210 nan 0.000 0.420 169 K N 5.081 125.432 120.400 -0.081 0.000 2.159 169 K HA 0.585 4.898 4.320 -0.012 0.000 0.266 169 K C -0.774 175.749 176.600 -0.128 0.000 0.975 169 K CA -0.732 55.448 56.287 -0.179 0.000 0.865 169 K CB 1.313 33.688 32.500 -0.209 0.000 1.087 169 K HN 0.766 nan 8.250 nan 0.000 0.446 170 H N -0.512 118.475 119.070 -0.139 0.000 2.931 170 H HA 0.404 4.953 4.556 -0.011 0.000 0.331 170 H C -1.337 173.885 175.328 -0.176 0.000 1.273 170 H CA -1.159 54.835 56.048 -0.091 0.000 1.171 170 H CB 1.127 30.928 29.762 0.065 0.000 1.898 170 H HN 0.546 nan 8.280 nan 0.000 0.562 171 W N 0.899 122.443 121.300 0.407 0.000 2.656 171 W HA 0.508 5.160 4.660 -0.012 0.000 0.327 171 W C -0.520 176.184 176.519 0.308 0.000 1.041 171 W CA -0.868 56.678 57.345 0.335 0.000 1.229 171 W CB 1.722 31.323 29.460 0.234 0.000 1.397 171 W HN 0.320 nan 8.180 nan 0.000 0.479 172 I N 5.764 126.658 120.570 0.541 0.000 2.322 172 I HA 0.167 4.330 4.170 -0.012 0.000 0.292 172 I C -0.214 176.122 176.117 0.365 0.000 1.060 172 I CA -0.378 61.132 61.300 0.350 0.000 1.309 172 I CB 0.049 38.199 38.000 0.251 0.000 1.415 172 I HN 0.132 nan 8.210 nan 0.000 0.492 173 I N 6.949 127.714 120.570 0.325 0.000 2.362 173 I HA 0.283 4.445 4.170 -0.012 0.000 0.289 173 I C 0.113 176.357 176.117 0.211 0.000 0.994 173 I CA -0.649 60.799 61.300 0.246 0.000 1.158 173 I CB 1.539 39.649 38.000 0.185 0.000 1.315 173 I HN 0.578 nan 8.210 nan 0.000 0.451 174 K N 5.338 125.788 120.400 0.083 0.000 2.248 174 K HA 0.256 4.569 4.320 -0.012 0.000 0.281 174 K C -0.342 176.113 176.600 -0.242 0.000 1.054 174 K CA -0.379 55.760 56.287 -0.248 0.000 0.903 174 K CB 0.926 33.343 32.500 -0.137 0.000 1.077 174 K HN 0.493 nan 8.250 nan 0.000 0.474 175 N N 0.628 119.135 118.700 -0.320 0.000 2.502 175 N HA 0.200 4.933 4.740 -0.012 0.000 0.280 175 N C -0.584 174.692 175.510 -0.390 0.000 1.223 175 N CA -0.469 52.340 53.050 -0.401 0.000 0.966 175 N CB 1.457 39.579 38.487 -0.609 0.000 1.203 175 N HN 0.518 nan 8.380 nan 0.000 0.565 176 S N -0.394 115.022 115.700 -0.474 0.000 2.661 176 S HA 0.272 4.734 4.470 -0.012 0.000 0.245 176 S C -0.492 173.968 174.600 -0.233 0.000 1.117 176 S CA -0.649 57.281 58.200 -0.449 0.000 1.091 176 S CB -0.507 62.284 63.200 -0.681 0.000 0.887 176 S HN 0.528 nan 8.310 nan 0.000 0.491 177 W N 2.196 123.280 121.300 -0.360 0.000 2.926 177 W HA 0.618 5.283 4.660 0.009 0.000 0.419 177 W C 1.124 177.566 176.519 -0.129 0.000 0.993 177 W CA -0.547 56.608 57.345 -0.318 0.000 2.025 177 W CB -0.423 28.704 29.460 -0.555 0.000 1.152 177 W HN 0.726 nan 8.180 nan 0.000 0.659 178 G N 0.886 109.727 108.800 0.068 0.000 2.795 178 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.664 178 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.664 178 G C 0.623 175.605 174.900 0.137 0.000 1.381 178 G CA -0.244 44.903 45.100 0.079 0.000 0.853 178 G HN 0.232 nan 8.290 nan 0.000 0.545 179 E N -0.268 119.997 120.200 0.108 0.000 2.371 179 E HA 0.027 4.370 4.350 -0.012 0.000 0.194 179 E C 2.479 179.150 176.600 0.118 0.000 1.012 179 E CA 0.868 57.336 56.400 0.114 0.000 0.860 179 E CB -0.010 29.744 29.700 0.090 0.000 0.811 179 E HN 0.343 nan 8.360 nan 0.000 0.502 180 S N 0.558 116.335 115.700 0.127 0.000 2.489 180 S HA -0.073 4.389 4.470 -0.012 0.000 0.228 180 S C 0.187 174.866 174.600 0.130 0.000 0.995 180 S CA 0.209 58.473 58.200 0.106 0.000 0.934 180 S CB -0.050 63.207 63.200 0.094 0.000 0.771 180 S HN 0.326 nan 8.310 nan 0.000 0.522 181 W N 1.987 123.310 121.300 0.039 0.000 2.313 181 W HA 0.494 5.145 4.660 -0.016 0.000 0.328 181 W C 0.963 177.509 176.519 0.046 0.000 1.197 181 W CA 0.618 57.994 57.345 0.051 0.000 1.235 181 W CB 0.070 29.607 29.460 0.128 0.000 1.158 181 W HN 0.363 nan 8.180 nan 0.000 0.578 182 G N 3.496 111.594 108.800 -1.170 0.000 2.614 182 G HA2 -0.400 3.553 3.960 -0.012 0.000 0.303 182 G HA3 -0.400 3.553 3.960 -0.012 0.000 0.303 182 G C -0.090 174.603 174.900 -0.345 0.000 1.270 182 G CA 0.589 45.111 45.100 -0.964 0.000 0.988 182 G HN 0.847 nan 8.290 nan 0.000 0.551 183 N N 1.834 120.462 118.700 -0.119 0.000 2.949 183 N HA 0.545 5.277 4.740 -0.012 0.000 0.243 183 N C 0.757 176.332 175.510 0.108 0.000 1.113 183 N CA 1.376 54.423 53.050 -0.005 0.000 0.980 183 N CB -0.260 38.264 38.487 0.062 0.000 1.256 183 N HN 1.955 nan 8.380 nan 0.000 0.508 184 A N 1.978 124.847 122.820 0.082 0.000 2.822 184 A HA -0.087 4.226 4.320 -0.012 0.000 0.287 184 A C 1.373 179.092 177.584 0.225 0.000 1.479 184 A CA 1.588 53.715 52.037 0.150 0.000 0.779 184 A CB -1.931 17.164 19.000 0.158 0.000 1.022 184 A HN 1.525 nan 8.150 nan 0.000 0.532 185 G N -4.113 104.795 108.800 0.179 0.000 2.194 185 G HA2 -0.243 3.709 3.960 -0.012 0.000 0.236 185 G HA3 -0.243 3.709 3.960 -0.012 0.000 0.236 185 G C 0.024 174.942 174.900 0.030 0.000 0.987 185 G CA 0.687 45.877 45.100 0.150 0.000 0.635 185 G HN 1.476 nan 8.290 nan 0.000 0.520 186 Y N -0.266 120.118 120.300 0.140 0.000 2.496 186 Y HA 0.824 5.368 4.550 -0.010 0.000 0.331 186 Y C 0.400 176.309 175.900 0.014 0.000 1.140 186 Y CA -1.141 57.022 58.100 0.105 0.000 1.166 186 Y CB 1.683 40.182 38.460 0.066 0.000 1.249 186 Y HN 0.124 nan 8.280 nan 0.000 0.479 187 I N 2.909 123.551 120.570 0.120 0.000 2.656 187 I HA 0.346 4.508 4.170 -0.012 0.000 0.292 187 I C -1.794 174.260 176.117 -0.106 0.000 1.144 187 I CA -0.994 60.126 61.300 -0.299 0.000 1.038 187 I CB 1.909 39.556 38.000 -0.587 0.000 1.244 187 I HN 0.527 nan 8.210 nan 0.000 0.420 188 L N 7.367 128.499 121.223 -0.152 0.000 2.262 188 L HA 0.485 4.818 4.340 -0.012 0.000 0.288 188 L C -0.123 176.822 176.870 0.124 0.000 1.035 188 L CA -0.284 54.543 54.840 -0.022 0.000 0.820 188 L CB 1.114 43.051 42.059 -0.203 0.000 1.204 188 L HN 0.454 nan 8.230 nan 0.000 0.424 189 M N 2.462 122.233 119.600 0.286 0.000 2.363 189 M HA 0.481 4.954 4.480 -0.012 0.000 0.343 189 M C 0.424 176.990 176.300 0.444 0.000 1.165 189 M CA -0.580 54.969 55.300 0.414 0.000 1.046 189 M CB 1.929 34.803 32.600 0.456 0.000 1.648 189 M HN 0.640 nan 8.290 nan 0.000 0.452 190 A N 2.993 126.049 122.820 0.393 0.000 2.566 190 A HA 0.128 4.441 4.320 -0.012 0.000 0.245 190 A C -0.015 177.740 177.584 0.285 0.000 1.056 190 A CA 0.401 52.611 52.037 0.288 0.000 0.757 190 A CB -0.085 19.083 19.000 0.281 0.000 0.979 190 A HN 0.891 nan 8.150 nan 0.000 0.508 191 R N 2.791 123.319 120.500 0.047 0.000 2.445 191 R HA 0.373 4.706 4.340 -0.012 0.000 0.308 191 R C -0.295 175.963 176.300 -0.071 0.000 0.961 191 R CA -0.449 55.568 56.100 -0.137 0.000 0.862 191 R CB 0.387 30.197 30.300 -0.817 0.000 1.144 191 R HN 0.842 nan 8.270 nan 0.000 0.447 192 N N 2.163 120.884 118.700 0.035 0.000 2.776 192 N HA -0.147 4.586 4.740 -0.012 0.000 0.250 192 N C -1.276 174.238 175.510 0.007 0.000 1.112 192 N CA 0.980 54.038 53.050 0.015 0.000 0.733 192 N CB -0.788 37.664 38.487 -0.058 0.000 1.097 192 N HN 0.550 nan 8.380 nan 0.000 0.558 193 K N 1.164 121.589 120.400 0.042 0.000 3.045 193 K HA 0.353 4.666 4.320 -0.012 0.000 0.214 193 K C -0.049 176.610 176.600 0.097 0.000 1.213 193 K CA -0.359 55.925 56.287 -0.005 0.000 1.111 193 K CB 0.008 32.423 32.500 -0.142 0.000 1.454 193 K HN 0.370 nan 8.250 nan 0.000 0.498 199 A N 0.386 123.340 122.820 0.223 0.000 2.561 199 A HA 0.296 4.609 4.320 -0.012 0.000 0.251 199 A C 1.536 179.227 177.584 0.179 0.000 1.062 199 A CA 0.921 53.099 52.037 0.235 0.000 0.761 199 A CB -0.599 18.620 19.000 0.364 0.000 0.986 199 A HN 1.111 nan 8.150 nan 0.000 0.510 200 c N 0.712 119.382 118.600 0.117 0.000 4.400 200 c HA -0.150 4.412 4.570 -0.012 0.000 0.275 200 c C 1.677 175.796 174.090 0.049 0.000 1.391 200 c CA 0.684 57.063 56.329 0.083 0.000 1.816 200 c CB -2.248 40.339 42.510 0.128 0.000 1.404 200 c HN 2.873 nan 8.230 nan 0.000 0.754 201 G N -0.280 108.553 108.800 0.056 0.000 2.221 201 G HA2 -0.330 3.622 3.960 -0.012 0.000 0.265 201 G HA3 -0.330 3.622 3.960 -0.012 0.000 0.265 201 G C 0.524 175.426 174.900 0.003 0.000 1.041 201 G CA 0.509 45.627 45.100 0.031 0.000 0.807 201 G HN 1.054 nan 8.290 nan 0.000 0.502 202 I N -0.486 120.086 120.570 0.002 0.000 2.335 202 I HA 0.032 4.194 4.170 -0.012 0.000 0.251 202 I C 2.365 178.392 176.117 -0.150 0.000 1.129 202 I CA 2.332 63.577 61.300 -0.091 0.000 1.402 202 I CB 0.085 38.007 38.000 -0.130 0.000 1.069 202 I HN 0.471 nan 8.210 nan 0.000 0.424 203 A N -0.625 122.150 122.820 -0.075 0.000 2.500 203 A HA 0.183 4.496 4.320 -0.012 0.000 0.267 203 A C 1.359 178.931 177.584 -0.020 0.000 1.290 203 A CA -0.175 51.824 52.037 -0.064 0.000 0.928 203 A CB -0.376 18.616 19.000 -0.014 0.000 1.066 203 A HN 0.348 nan 8.150 nan 0.000 0.516 204 N N -0.507 118.184 118.700 -0.015 0.000 2.376 204 N HA 0.076 4.809 4.740 -0.012 0.000 0.177 204 N C -0.051 175.455 175.510 -0.006 0.000 1.024 204 N CA 0.854 53.902 53.050 -0.003 0.000 0.893 204 N CB 0.227 38.717 38.487 0.005 0.000 0.980 204 N HN 0.360 nan 8.380 nan 0.000 0.439 205 L N 0.093 121.309 121.223 -0.011 0.000 2.527 205 L HA 0.501 4.833 4.340 -0.012 0.000 0.261 205 L C -1.109 175.763 176.870 0.002 0.000 1.534 205 L CA -0.326 54.511 54.840 -0.005 0.000 0.757 205 L CB 0.399 42.463 42.059 0.008 0.000 0.999 205 L HN -0.125 nan 8.230 nan 0.000 0.517 206 A N 0.832 123.656 122.820 0.007 0.000 2.312 206 A HA 0.936 5.249 4.320 -0.012 0.000 0.326 206 A C -0.146 177.487 177.584 0.082 0.000 1.172 206 A CA 0.196 52.252 52.037 0.031 0.000 0.821 206 A CB 0.963 19.963 19.000 -0.001 0.000 1.166 206 A HN 0.586 nan 8.150 nan 0.000 0.493 207 S N 0.302 116.088 115.700 0.144 0.000 2.565 207 S HA 0.839 5.302 4.470 -0.012 0.000 0.269 207 S C -0.847 173.901 174.600 0.247 0.000 1.153 207 S CA -0.703 57.592 58.200 0.158 0.000 0.835 207 S CB 1.084 64.398 63.200 0.190 0.000 1.122 207 S HN 1.661 nan 8.310 nan 0.000 0.462 208 F N -1.086 118.884 119.950 0.032 0.000 2.588 208 F HA 0.915 5.434 4.527 -0.013 0.000 0.310 208 F C -3.199 172.349 175.800 -0.419 0.000 1.082 208 F CA -2.471 55.434 58.000 -0.159 0.000 0.929 208 F CB 1.411 40.362 39.000 -0.081 0.000 1.254 208 F HN 0.461 nan 8.300 nan 0.000 0.455 209 P HA 0.244 nan 4.420 nan 0.000 0.279 209 P C -1.329 175.897 177.300 -0.124 0.000 1.252 209 P CA -0.459 62.285 63.100 -0.594 0.000 0.811 209 P CB 1.542 32.802 31.700 -0.734 0.000 1.035 210 K N 2.428 122.762 120.400 -0.111 0.000 2.182 210 K HA 0.534 4.847 4.320 -0.012 0.000 0.262 210 K C 0.406 176.995 176.600 -0.018 0.000 0.957 210 K CA -0.537 55.743 56.287 -0.013 0.000 0.842 210 K CB 1.650 34.124 32.500 -0.043 0.000 1.099 210 K HN 0.566 nan 8.250 nan 0.000 0.438 4168 N N 0.000 118.699 118.700 -0.001 0.000 1.763 4168 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 4168 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 4168 N CB 0.000 38.510 38.487 0.039 0.000 1.341 4168 N HN 0.000 nan 8.380 nan 0.000 0.667