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 2uun_1_N DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.041 176.300 -0.432 0.000 1.140 1 M CA 0.000 55.083 55.300 -0.362 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.137 0.000 1.302 2 F N 1.063 121.028 119.950 0.026 0.000 2.458 2 F HA 0.703 5.230 4.527 0.000 0.000 0.330 2 F C 0.124 175.946 175.800 0.036 0.000 1.082 2 F CA -0.140 57.879 58.000 0.033 0.000 0.995 2 F CB 1.219 40.236 39.000 0.028 0.000 1.170 2 F HN 0.764 nan 8.300 nan 0.000 0.478 3 D N 0.344 120.894 120.400 0.250 0.000 2.442 3 D HA 0.541 5.181 4.640 -0.000 0.000 0.254 3 D C 0.872 177.219 176.300 0.079 0.000 1.069 3 D CA -0.592 53.496 54.000 0.148 0.000 1.017 3 D CB 0.774 41.664 40.800 0.151 0.000 1.172 3 D HN 0.528 nan 8.370 nan 0.000 0.561 4 A N -0.315 122.456 122.820 -0.081 0.000 1.927 4 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 4 A C 1.868 179.319 177.584 -0.221 0.000 1.185 4 A CA 1.421 53.334 52.037 -0.208 0.000 0.639 4 A CB -1.170 17.602 19.000 -0.380 0.000 0.820 4 A HN 0.549 nan 8.150 nan 0.000 0.451 5 F N -0.289 119.673 119.950 0.020 0.000 2.051 5 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 5 F C 2.857 178.665 175.800 0.014 0.000 1.122 5 F CA 1.804 59.810 58.000 0.010 0.000 1.201 5 F CB -1.334 37.673 39.000 0.012 0.000 0.978 5 F HN 0.096 nan 8.300 nan 0.000 0.472 6 T N -0.403 114.316 114.554 0.275 0.000 2.803 6 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 6 T C 1.994 176.744 174.700 0.083 0.000 1.052 6 T CA 1.566 63.799 62.100 0.221 0.000 1.136 6 T CB -0.249 68.795 68.868 0.292 0.000 0.864 6 T HN -0.019 nan 8.240 nan 0.000 0.467 7 K N 1.120 121.507 120.400 -0.022 0.000 2.097 7 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 7 K C 1.901 178.330 176.600 -0.284 0.000 1.049 7 K CA 1.334 57.396 56.287 -0.376 0.000 0.933 7 K CB -0.764 31.608 32.500 -0.212 0.000 0.717 7 K HN 0.237 nan 8.250 nan 0.000 0.442 8 V N 0.748 120.594 119.914 -0.113 0.000 2.346 8 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 8 V C 2.364 178.427 176.094 -0.051 0.000 1.037 8 V CA 1.630 63.886 62.300 -0.074 0.000 1.029 8 V CB -0.944 30.865 31.823 -0.023 0.000 0.663 8 V HN 0.457 nan 8.190 nan 0.000 0.454 9 A N 0.544 123.363 122.820 -0.000 0.000 1.903 9 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 9 A C 2.452 180.023 177.584 -0.023 0.000 1.191 9 A CA 2.655 54.699 52.037 0.012 0.000 0.638 9 A CB -1.042 17.991 19.000 0.055 0.000 0.823 9 A HN 0.627 nan 8.150 nan 0.000 0.451 10 A N -1.200 121.574 122.820 -0.076 0.000 1.948 10 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 10 A C 2.123 179.645 177.584 -0.104 0.000 1.177 10 A CA 1.996 53.971 52.037 -0.103 0.000 0.636 10 A CB -0.535 18.278 19.000 -0.312 0.000 0.815 10 A HN 0.705 nan 8.150 nan 0.000 0.449 11 Q N -1.297 118.424 119.800 -0.132 0.000 2.163 11 Q HA 0.135 4.475 4.340 -0.000 0.000 0.198 11 Q C 2.374 178.343 176.000 -0.051 0.000 0.954 11 Q CA 0.919 56.664 55.803 -0.096 0.000 0.851 11 Q CB -0.246 28.428 28.738 -0.107 0.000 0.928 11 Q HN 0.674 nan 8.270 nan 0.000 0.459 12 A N 0.926 123.722 122.820 -0.040 0.000 1.969 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 12 A C 1.602 179.180 177.584 -0.011 0.000 1.169 12 A CA 1.771 53.797 52.037 -0.020 0.000 0.635 12 A CB -0.413 18.581 19.000 -0.011 0.000 0.810 12 A HN 0.360 nan 8.150 nan 0.000 0.445 13 D N -0.570 119.825 120.400 -0.008 0.000 2.123 13 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 13 D C 2.112 178.414 176.300 0.003 0.000 0.976 13 D CA 2.068 56.070 54.000 0.003 0.000 0.831 13 D CB -0.137 40.672 40.800 0.015 0.000 0.974 13 D HN 0.443 nan 8.370 nan 0.000 0.469 14 T N -2.269 112.283 114.554 -0.003 0.000 3.051 14 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 14 T C 1.680 176.379 174.700 -0.002 0.000 1.127 14 T CA 0.496 62.596 62.100 0.001 0.000 1.107 14 T CB -0.218 68.650 68.868 -0.001 0.000 0.898 14 T HN 0.093 nan 8.240 nan 0.000 0.517 15 R N 0.288 120.785 120.500 -0.005 0.000 2.334 15 R HA 0.309 4.649 4.340 -0.000 0.000 0.216 15 R C 1.677 177.976 176.300 -0.002 0.000 0.905 15 R CA 0.323 56.420 56.100 -0.005 0.000 1.064 15 R CB 0.072 30.367 30.300 -0.008 0.000 1.046 15 R HN 0.517 nan 8.270 nan 0.000 0.508 16 G N 2.235 111.035 108.800 0.000 0.000 2.283 16 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 16 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 16 G C -0.291 174.610 174.900 0.001 0.000 1.029 16 G CA 0.581 45.682 45.100 0.002 0.000 0.840 16 G HN 0.397 nan 8.290 nan 0.000 0.505 17 E N -0.794 119.406 120.200 -0.000 0.000 2.299 17 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 17 E C 0.749 177.349 176.600 0.001 0.000 0.911 17 E CA -1.048 55.352 56.400 -0.000 0.000 0.789 17 E CB 0.963 30.662 29.700 -0.002 0.000 1.246 17 E HN 0.313 nan 8.360 nan 0.000 0.427 18 M N 1.265 120.866 119.600 0.002 0.000 2.274 18 M HA 0.269 4.749 4.480 -0.000 0.000 0.344 18 M C -0.178 176.125 176.300 0.004 0.000 1.161 18 M CA -0.877 54.425 55.300 0.003 0.000 1.126 18 M CB 0.833 33.435 32.600 0.003 0.000 1.522 18 M HN 0.194 nan 8.290 nan 0.000 0.461 19 V N 2.490 122.408 119.914 0.007 0.000 2.557 19 V HA -0.028 4.092 4.120 -0.000 0.000 0.301 19 V C 0.927 177.025 176.094 0.008 0.000 1.026 19 V CA -0.054 62.252 62.300 0.009 0.000 1.137 19 V CB 0.504 32.339 31.823 0.020 0.000 0.917 19 V HN 1.060 nan 8.190 nan 0.000 0.484 20 S N 4.639 120.342 115.700 0.004 0.000 2.579 20 S HA 0.113 4.583 4.470 -0.000 0.000 0.275 20 S C 1.336 175.940 174.600 0.006 0.000 1.345 20 S CA -0.216 57.986 58.200 0.003 0.000 1.031 20 S CB 1.395 64.595 63.200 0.000 0.000 0.892 20 S HN 0.889 nan 8.310 nan 0.000 0.529 21 V N 1.275 121.192 119.914 0.005 0.000 2.370 21 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 21 V C 2.827 178.925 176.094 0.007 0.000 1.068 21 V CA 2.073 64.377 62.300 0.007 0.000 1.061 21 V CB -2.382 29.444 31.823 0.005 0.000 0.656 21 V HN 1.039 nan 8.190 nan 0.000 0.455 22 A N 0.947 123.769 122.820 0.004 0.000 1.865 22 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 22 A C 2.288 179.874 177.584 0.004 0.000 1.191 22 A CA 2.286 54.324 52.037 0.002 0.000 0.623 22 A CB -0.656 18.343 19.000 -0.001 0.000 0.826 22 A HN 0.726 nan 8.150 nan 0.000 0.444 23 Q N -0.512 119.291 119.800 0.004 0.000 2.119 23 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 23 Q C 2.035 178.047 176.000 0.020 0.000 0.972 23 Q CA 1.351 57.158 55.803 0.006 0.000 0.847 23 Q CB -0.380 28.360 28.738 0.003 0.000 0.903 23 Q HN 0.714 nan 8.270 nan 0.000 0.433 24 I N 1.493 122.079 120.570 0.026 0.000 2.226 24 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 24 I C 1.603 177.744 176.117 0.039 0.000 1.100 24 I CA 1.112 62.437 61.300 0.041 0.000 1.374 24 I CB -0.290 37.729 38.000 0.033 0.000 1.057 24 I HN 0.155 nan 8.210 nan 0.000 0.413 25 D N 1.155 121.569 120.400 0.023 0.000 2.104 25 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 25 D C 2.271 178.580 176.300 0.016 0.000 0.994 25 D CA 1.629 55.641 54.000 0.019 0.000 0.830 25 D CB -0.297 40.510 40.800 0.011 0.000 0.959 25 D HN 0.338 nan 8.370 nan 0.000 0.452 26 A N 0.826 123.651 122.820 0.008 0.000 1.884 26 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 26 A C 2.445 180.025 177.584 -0.007 0.000 1.197 26 A CA 1.387 53.421 52.037 -0.005 0.000 0.637 26 A CB -0.980 18.012 19.000 -0.014 0.000 0.827 26 A HN 0.243 nan 8.150 nan 0.000 0.450 27 L N -1.124 120.106 121.223 0.011 0.000 2.017 27 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 27 L C 2.870 179.784 176.870 0.073 0.000 1.073 27 L CA 1.444 56.297 54.840 0.022 0.000 0.745 27 L CB -0.572 41.563 42.059 0.127 0.000 0.894 27 L HN 0.424 nan 8.230 nan 0.000 0.432 28 S N -0.881 114.869 115.700 0.083 0.000 2.392 28 S HA -0.307 4.163 4.470 -0.000 0.000 0.232 28 S C 1.976 176.603 174.600 0.044 0.000 1.041 28 S CA 1.695 59.938 58.200 0.072 0.000 1.026 28 S CB -0.153 63.076 63.200 0.048 0.000 0.845 28 S HN 0.417 nan 8.310 nan 0.000 0.465 29 Q N -0.199 119.615 119.800 0.022 0.000 2.033 29 Q HA -0.041 4.299 4.340 -0.000 0.000 0.196 29 Q C 2.271 178.270 176.000 -0.001 0.000 0.970 29 Q CA 1.089 56.897 55.803 0.009 0.000 0.828 29 Q CB -0.316 28.422 28.738 0.000 0.000 0.895 29 Q HN 0.530 nan 8.270 nan 0.000 0.440 30 M N 0.558 120.145 119.600 -0.020 0.000 2.195 30 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 30 M C 1.826 178.114 176.300 -0.020 0.000 1.066 30 M CA 1.155 56.427 55.300 -0.046 0.000 1.089 30 M CB -0.226 32.306 32.600 -0.112 0.000 1.377 30 M HN 0.135 nan 8.290 nan 0.000 0.411 31 V N 0.909 120.842 119.914 0.032 0.000 2.261 31 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 31 V C 2.681 178.798 176.094 0.039 0.000 1.047 31 V CA 1.938 64.283 62.300 0.075 0.000 1.015 31 V CB -1.375 30.523 31.823 0.124 0.000 0.642 31 V HN 0.651 nan 8.190 nan 0.000 0.446 32 A N -0.634 122.203 122.820 0.028 0.000 2.125 32 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 32 A C 1.902 179.493 177.584 0.012 0.000 1.156 32 A CA 1.538 53.587 52.037 0.019 0.000 0.671 32 A CB -0.347 18.662 19.000 0.015 0.000 0.794 32 A HN 0.689 nan 8.150 nan 0.000 0.459 33 E N -0.552 119.652 120.200 0.006 0.000 2.476 33 E HA 0.306 4.656 4.350 -0.000 0.000 0.196 33 E C 1.796 178.396 176.600 0.000 0.000 1.029 33 E CA 0.316 56.717 56.400 0.003 0.000 0.896 33 E CB 0.034 29.733 29.700 -0.002 0.000 1.012 33 E HN 0.563 nan 8.360 nan 0.000 0.475 34 A N 2.425 125.245 122.820 -0.000 0.000 1.909 34 A HA -0.351 3.969 4.320 -0.000 0.000 0.221 34 A C 1.874 179.456 177.584 -0.003 0.000 1.223 34 A CA 2.255 54.286 52.037 -0.009 0.000 0.658 34 A CB -0.887 18.115 19.000 0.004 0.000 0.831 34 A HN 0.318 nan 8.150 nan 0.000 0.462 35 N N -0.702 118.003 118.700 0.008 0.000 2.166 35 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 35 N C 1.758 177.281 175.510 0.022 0.000 1.019 35 N CA 1.396 54.456 53.050 0.016 0.000 0.856 35 N CB -0.153 38.344 38.487 0.017 0.000 0.993 35 N HN 0.552 nan 8.380 nan 0.000 0.426 36 K N 0.954 121.365 120.400 0.019 0.000 2.025 36 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 36 K C 2.125 178.745 176.600 0.033 0.000 1.049 36 K CA 0.743 57.045 56.287 0.025 0.000 0.933 36 K CB -0.160 32.351 32.500 0.019 0.000 0.714 36 K HN 0.176 nan 8.250 nan 0.000 0.438 37 R N 1.491 122.005 120.500 0.023 0.000 2.091 37 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 37 R C 2.272 178.602 176.300 0.050 0.000 1.136 37 R CA 1.197 57.315 56.100 0.031 0.000 0.959 37 R CB -0.263 30.034 30.300 -0.005 0.000 0.856 37 R HN 0.111 nan 8.270 nan 0.000 0.437 38 L N 0.580 121.826 121.223 0.038 0.000 2.027 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 38 L C 2.181 179.104 176.870 0.088 0.000 1.074 38 L CA 1.257 56.142 54.840 0.075 0.000 0.745 38 L CB -0.576 41.520 42.059 0.062 0.000 0.898 38 L HN 0.231 nan 8.230 nan 0.000 0.433 39 D N 0.421 120.859 120.400 0.064 0.000 2.127 39 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 39 D C 2.214 178.556 176.300 0.070 0.000 1.000 39 D CA 1.768 55.803 54.000 0.060 0.000 0.839 39 D CB -0.185 40.642 40.800 0.045 0.000 0.955 39 D HN 0.320 nan 8.370 nan 0.000 0.446 40 A N 0.731 123.595 122.820 0.074 0.000 1.909 40 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 40 A C 2.644 180.293 177.584 0.107 0.000 1.223 40 A CA 2.380 54.471 52.037 0.090 0.000 0.658 40 A CB -1.064 17.994 19.000 0.097 0.000 0.831 40 A HN 0.201 nan 8.150 nan 0.000 0.462 41 V N 0.553 120.543 119.914 0.126 0.000 2.307 41 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 41 V C 2.473 178.630 176.094 0.105 0.000 1.045 41 V CA 2.405 64.791 62.300 0.144 0.000 1.024 41 V CB -1.057 30.911 31.823 0.242 0.000 0.651 41 V HN 0.799 nan 8.190 nan 0.000 0.449 42 N N 0.244 119.004 118.700 0.099 0.000 2.166 42 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 42 N C 1.950 177.494 175.510 0.056 0.000 1.019 42 N CA 1.655 54.748 53.050 0.072 0.000 0.856 42 N CB -0.176 38.351 38.487 0.067 0.000 0.993 42 N HN 0.389 nan 8.380 nan 0.000 0.426 43 R N -0.295 120.241 120.500 0.059 0.000 2.073 43 R HA 0.101 4.441 4.340 -0.000 0.000 0.229 43 R C 2.259 178.591 176.300 0.052 0.000 1.120 43 R CA 1.165 57.295 56.100 0.050 0.000 0.967 43 R CB -0.252 30.077 30.300 0.049 0.000 0.862 43 R HN 0.309 nan 8.270 nan 0.000 0.436 44 I N 0.158 120.770 120.570 0.069 0.000 2.179 44 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 44 I C 2.072 178.219 176.117 0.050 0.000 1.088 44 I CA 1.459 62.806 61.300 0.078 0.000 1.357 44 I CB -0.429 37.640 38.000 0.115 0.000 1.051 44 I HN 0.195 nan 8.210 nan 0.000 0.409 45 T N 0.820 115.398 114.554 0.039 0.000 2.708 45 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 45 T C 1.900 176.609 174.700 0.015 0.000 1.037 45 T CA 1.465 63.574 62.100 0.015 0.000 1.146 45 T CB -0.338 68.536 68.868 0.010 0.000 0.865 45 T HN 0.472 nan 8.240 nan 0.000 0.435 46 A N 1.084 123.918 122.820 0.023 0.000 2.216 46 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 46 A C 1.585 179.178 177.584 0.016 0.000 1.160 46 A CA 1.008 53.056 52.037 0.018 0.000 0.725 46 A CB -0.509 18.504 19.000 0.022 0.000 0.784 46 A HN 0.584 nan 8.150 nan 0.000 0.472 47 N N -1.557 117.155 118.700 0.019 0.000 2.238 47 N HA 0.361 5.101 4.740 -0.000 0.000 0.235 47 N C 1.239 176.759 175.510 0.017 0.000 1.209 47 N CA 0.427 53.487 53.050 0.017 0.000 0.879 47 N CB 0.533 39.032 38.487 0.020 0.000 1.136 47 N HN 0.321 nan 8.380 nan 0.000 0.517 48 A N 0.445 123.274 122.820 0.014 0.000 1.902 48 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 48 A C 2.170 179.761 177.584 0.011 0.000 1.181 48 A CA 1.905 53.950 52.037 0.013 0.000 0.623 48 A CB -0.527 18.470 19.000 -0.004 0.000 0.818 48 A HN 0.368 nan 8.150 nan 0.000 0.443 49 S N -1.342 114.362 115.700 0.007 0.000 2.461 49 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 49 S C 1.747 176.352 174.600 0.009 0.000 1.005 49 S CA 1.416 59.621 58.200 0.009 0.000 0.942 49 S CB -0.698 62.506 63.200 0.007 0.000 0.776 49 S HN 0.480 nan 8.310 nan 0.000 0.514 50 T N 2.623 117.182 114.554 0.008 0.000 2.737 50 T HA 0.004 4.354 4.350 -0.000 0.000 0.265 50 T C 1.938 176.638 174.700 0.001 0.000 1.038 50 T CA 1.269 63.372 62.100 0.005 0.000 1.144 50 T CB -0.525 68.345 68.868 0.004 0.000 0.866 50 T HN 0.247 nan 8.240 nan 0.000 0.434 51 V N 1.395 121.312 119.914 0.005 0.000 2.252 51 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 51 V C 2.603 178.695 176.094 -0.002 0.000 1.056 51 V CA 1.638 63.939 62.300 0.003 0.000 1.022 51 V CB -0.801 31.038 31.823 0.027 0.000 0.641 51 V HN 0.304 nan 8.190 nan 0.000 0.445 52 V N 0.748 120.667 119.914 0.008 0.000 2.216 52 V HA -0.257 3.863 4.120 -0.000 0.000 0.243 52 V C 2.760 178.847 176.094 -0.012 0.000 1.044 52 V CA 2.512 64.815 62.300 0.005 0.000 0.995 52 V CB -1.075 30.758 31.823 0.017 0.000 0.633 52 V HN 0.765 nan 8.190 nan 0.000 0.446 53 S N 0.903 116.604 115.700 0.002 0.000 2.370 53 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 53 S C 1.808 176.401 174.600 -0.012 0.000 1.033 53 S CA 1.978 60.184 58.200 0.009 0.000 1.011 53 S CB -0.811 62.402 63.200 0.023 0.000 0.852 53 S HN 0.608 nan 8.310 nan 0.000 0.457 54 N N 2.790 121.478 118.700 -0.020 0.000 2.120 54 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 54 N C 2.027 177.495 175.510 -0.071 0.000 1.024 54 N CA 1.607 54.637 53.050 -0.033 0.000 0.852 54 N CB -1.095 37.375 38.487 -0.028 0.000 1.003 54 N HN 0.652 nan 8.380 nan 0.000 0.424 55 A N 0.871 123.641 122.820 -0.083 0.000 1.930 55 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 55 A C 2.359 179.810 177.584 -0.222 0.000 1.175 55 A CA 1.781 53.744 52.037 -0.123 0.000 0.627 55 A CB -0.764 18.177 19.000 -0.097 0.000 0.815 55 A HN 0.314 nan 8.150 nan 0.000 0.443 56 A N -0.111 122.567 122.820 -0.237 0.000 1.877 56 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 56 A C 2.250 179.458 177.584 -0.626 0.000 1.186 56 A CA 1.816 53.556 52.037 -0.494 0.000 0.620 56 A CB -0.522 18.356 19.000 -0.204 0.000 0.822 56 A HN 0.564 nan 8.150 nan 0.000 0.443 57 R N -0.383 120.002 120.500 -0.193 0.000 2.080 57 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 57 R C 2.326 178.573 176.300 -0.088 0.000 1.137 57 R CA 1.628 57.706 56.100 -0.036 0.000 0.943 57 R CB -0.487 29.832 30.300 0.032 0.000 0.846 57 R HN 0.420 nan 8.270 nan 0.000 0.431 58 A N 1.123 123.873 122.820 -0.116 0.000 1.908 58 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 58 A C 2.072 179.582 177.584 -0.122 0.000 1.181 58 A CA 1.519 53.502 52.037 -0.090 0.000 0.627 58 A CB -0.673 18.277 19.000 -0.082 0.000 0.818 58 A HN 0.435 nan 8.150 nan 0.000 0.445 59 L N -1.402 119.666 121.223 -0.259 0.000 2.046 59 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 59 L C 2.137 178.923 176.870 -0.140 0.000 1.077 59 L CA 1.988 56.665 54.840 -0.272 0.000 0.747 59 L CB -0.693 41.110 42.059 -0.427 0.000 0.896 59 L HN 0.322 nan 8.230 nan 0.000 0.432 60 F N 0.241 120.190 119.950 -0.002 0.000 2.146 60 F HA -0.018 4.509 4.527 0.000 0.000 0.298 60 F C 2.637 178.437 175.800 0.000 0.000 1.096 60 F CA 0.809 58.809 58.000 0.001 0.000 1.275 60 F CB -1.773 37.231 39.000 0.007 0.000 1.008 60 F HN 0.186 nan 8.300 nan 0.000 0.480 61 A N -0.312 122.607 122.820 0.164 0.000 1.940 61 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 61 A C 2.168 179.786 177.584 0.057 0.000 1.176 61 A CA 2.044 54.134 52.037 0.088 0.000 0.631 61 A CB -0.913 18.118 19.000 0.052 0.000 0.814 61 A HN 0.437 nan 8.150 nan 0.000 0.446 62 E N -1.078 119.145 120.200 0.038 0.000 2.285 62 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 62 E C 0.583 177.202 176.600 0.033 0.000 0.997 62 E CA 0.527 56.939 56.400 0.019 0.000 0.845 62 E CB 0.087 29.782 29.700 -0.007 0.000 0.782 62 E HN 0.668 nan 8.360 nan 0.000 0.491 63 Q N -0.556 119.283 119.800 0.066 0.000 3.180 63 Q HA 0.143 4.483 4.340 -0.000 0.000 0.317 63 Q C -2.242 173.815 176.000 0.095 0.000 0.824 63 Q CA -1.386 54.460 55.803 0.071 0.000 0.926 63 Q CB 1.561 30.341 28.738 0.071 0.000 1.487 63 Q HN 0.150 nan 8.270 nan 0.000 0.389 64 P HA -0.237 nan 4.420 nan 0.000 0.222 64 P C 1.447 178.763 177.300 0.028 0.000 1.147 64 P CA 1.097 64.230 63.100 0.055 0.000 0.790 64 P CB 0.221 31.939 31.700 0.030 0.000 0.780 65 Q N 0.343 120.157 119.800 0.023 0.000 2.234 65 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 65 Q C 1.876 177.882 176.000 0.009 0.000 0.980 65 Q CA 1.494 57.299 55.803 0.004 0.000 0.869 65 Q CB -1.544 27.196 28.738 0.003 0.000 0.912 65 Q HN 0.306 nan 8.270 nan 0.000 0.436 66 L N 0.724 121.972 121.223 0.043 0.000 2.131 66 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 66 L C 2.431 179.296 176.870 -0.009 0.000 1.092 66 L CA 1.467 56.338 54.840 0.051 0.000 0.759 66 L CB -0.385 41.768 42.059 0.158 0.000 0.903 66 L HN 0.330 nan 8.230 nan 0.000 0.435 67 I N -4.029 116.513 120.570 -0.047 0.000 4.082 67 I HA 0.375 4.545 4.170 -0.000 0.000 0.337 67 I C 1.097 177.197 176.117 -0.028 0.000 1.352 67 I CA -0.534 60.716 61.300 -0.084 0.000 1.097 67 I CB -0.046 37.809 38.000 -0.242 0.000 1.048 67 I HN -0.074 nan 8.210 nan 0.000 0.393 68 A N 2.828 125.608 122.820 -0.068 0.000 2.531 68 A HA 0.360 4.680 4.320 -0.000 0.000 0.236 68 A C -2.270 175.114 177.584 -0.333 0.000 1.062 68 A CA -0.721 51.227 52.037 -0.148 0.000 0.760 68 A CB -0.786 18.148 19.000 -0.110 0.000 0.995 68 A HN 0.147 nan 8.150 nan 0.000 0.501 69 P HA 0.230 nan 4.420 nan 0.000 0.264 69 P C 1.113 178.077 177.300 -0.560 0.000 1.183 69 P CA 1.891 64.218 63.100 -1.287 0.000 0.763 69 P CB 0.611 31.737 31.700 -0.956 0.000 0.807 70 G N 1.664 110.244 108.800 -0.367 0.000 2.268 70 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.240 70 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.240 70 G C 0.614 175.503 174.900 -0.017 0.000 1.010 70 G CA -0.146 44.896 45.100 -0.096 0.000 0.618 70 G HN 0.893 nan 8.290 nan 0.000 0.516 71 G N -0.485 108.304 108.800 -0.018 0.000 2.507 71 G HA2 0.450 4.410 3.960 -0.000 0.000 0.271 71 G HA3 0.450 4.410 3.960 -0.000 0.000 0.271 71 G C 0.777 175.717 174.900 0.068 0.000 1.189 71 G CA 0.496 45.609 45.100 0.022 0.000 0.859 71 G HN 0.285 nan 8.290 nan 0.000 0.542 72 N N 0.553 119.279 118.700 0.043 0.000 2.272 72 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 72 N C 1.861 177.394 175.510 0.039 0.000 1.014 72 N CA 1.002 54.077 53.050 0.041 0.000 0.870 72 N CB 0.043 38.542 38.487 0.020 0.000 0.975 72 N HN 0.464 nan 8.380 nan 0.000 0.433 73 A N -0.497 122.339 122.820 0.027 0.000 2.460 73 A HA 0.069 4.389 4.320 -0.000 0.000 0.258 73 A C -0.061 177.491 177.584 -0.054 0.000 1.300 73 A CA -0.474 51.545 52.037 -0.030 0.000 0.913 73 A CB -0.218 18.732 19.000 -0.083 0.000 1.031 73 A HN 0.413 nan 8.150 nan 0.000 0.512 74 Y N 0.896 121.134 120.300 -0.103 0.000 2.301 74 Y HA 0.452 5.002 4.550 -0.000 0.000 0.325 74 Y C 0.159 176.021 175.900 -0.063 0.000 1.203 74 Y CA -0.382 57.661 58.100 -0.095 0.000 1.255 74 Y CB 0.644 39.060 38.460 -0.073 0.000 1.232 74 Y HN 0.992 nan 8.280 nan 0.000 0.501 75 A N 3.155 125.433 122.820 -0.903 0.000 2.435 75 A HA -0.074 4.246 4.320 -0.000 0.000 0.686 75 A C 0.828 178.220 177.584 -0.320 0.000 0.138 75 A CA 0.114 51.771 52.037 -0.634 0.000 0.024 75 A CB -1.849 16.927 19.000 -0.374 0.000 3.974 75 A HN 0.985 nan 8.150 nan 0.000 0.548 76 S N 1.008 116.562 115.700 -0.243 0.000 2.380 76 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 76 S C 1.608 176.150 174.600 -0.096 0.000 1.050 76 S CA 2.447 60.565 58.200 -0.138 0.000 1.100 76 S CB -0.463 62.675 63.200 -0.104 0.000 0.984 76 S HN 1.200 nan 8.310 nan 0.000 0.434 77 D N 0.526 120.873 120.400 -0.088 0.000 2.204 77 D HA -0.219 4.421 4.640 -0.000 0.000 0.189 77 D C 2.209 178.486 176.300 -0.039 0.000 1.006 77 D CA 1.747 55.715 54.000 -0.052 0.000 0.855 77 D CB -0.004 40.766 40.800 -0.050 0.000 0.946 77 D HN 0.305 nan 8.370 nan 0.000 0.448 78 R N -1.033 119.432 120.500 -0.057 0.000 2.073 78 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 78 R C 2.342 178.631 176.300 -0.018 0.000 1.120 78 R CA 1.185 57.268 56.100 -0.027 0.000 0.967 78 R CB -0.439 29.845 30.300 -0.027 0.000 0.862 78 R HN 0.326 nan 8.270 nan 0.000 0.436 79 M N 1.291 120.857 119.600 -0.057 0.000 2.080 79 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 79 M C 2.167 178.477 176.300 0.017 0.000 1.068 79 M CA 1.991 57.263 55.300 -0.046 0.000 1.109 79 M CB -0.433 32.106 32.600 -0.102 0.000 1.342 79 M HN 0.127 nan 8.290 nan 0.000 0.405 80 A N -0.274 122.547 122.820 0.001 0.000 1.902 80 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 80 A C 2.399 180.007 177.584 0.039 0.000 1.181 80 A CA 2.175 54.224 52.037 0.020 0.000 0.623 80 A CB -1.536 17.466 19.000 0.003 0.000 0.818 80 A HN 0.701 nan 8.150 nan 0.000 0.443 81 A N -1.129 121.713 122.820 0.037 0.000 1.978 81 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 81 A C 2.394 180.028 177.584 0.082 0.000 1.170 81 A CA 1.813 53.884 52.037 0.056 0.000 0.636 81 A CB -1.307 17.725 19.000 0.054 0.000 0.810 81 A HN 0.899 nan 8.150 nan 0.000 0.448 82 C N -0.721 118.631 119.300 0.088 0.000 2.500 82 C HA 0.104 4.564 4.460 -0.000 0.000 0.279 82 C C 2.551 177.615 174.990 0.124 0.000 1.288 82 C CA 0.889 59.977 59.018 0.117 0.000 1.710 82 C CB -1.489 26.342 27.740 0.152 0.000 2.052 82 C HN 0.573 nan 8.230 nan 0.000 0.488 83 L N 0.820 122.120 121.223 0.128 0.000 2.012 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 83 L C 3.089 180.004 176.870 0.075 0.000 1.073 83 L CA 2.048 56.949 54.840 0.103 0.000 0.748 83 L CB -0.962 41.155 42.059 0.096 0.000 0.891 83 L HN 0.412 nan 8.230 nan 0.000 0.431 84 R N 0.360 120.901 120.500 0.069 0.000 2.133 84 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 84 R C 1.857 178.202 176.300 0.075 0.000 1.137 84 R CA 2.554 58.691 56.100 0.061 0.000 0.947 84 R CB -0.387 29.948 30.300 0.058 0.000 0.865 84 R HN 0.388 nan 8.270 nan 0.000 0.437 85 D N -0.196 120.264 120.400 0.101 0.000 2.097 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 85 D C 2.040 178.408 176.300 0.113 0.000 0.989 85 D CA 1.142 55.220 54.000 0.130 0.000 0.827 85 D CB -0.171 40.749 40.800 0.199 0.000 0.966 85 D HN 0.184 nan 8.370 nan 0.000 0.456 86 M N 0.471 120.125 119.600 0.090 0.000 2.073 86 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 86 M C 2.206 178.544 176.300 0.064 0.000 1.070 86 M CA 1.422 56.765 55.300 0.071 0.000 1.103 86 M CB -1.043 31.583 32.600 0.044 0.000 1.321 86 M HN 0.163 nan 8.290 nan 0.000 0.405 87 E N 0.560 120.789 120.200 0.047 0.000 2.038 87 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 87 E C 2.039 178.639 176.600 -0.000 0.000 1.000 87 E CA 1.388 57.800 56.400 0.019 0.000 0.803 87 E CB -0.097 29.610 29.700 0.013 0.000 0.750 87 E HN 0.458 nan 8.360 nan 0.000 0.448 88 I N 0.845 121.434 120.570 0.032 0.000 2.118 88 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 88 I C 2.482 178.658 176.117 0.099 0.000 1.070 88 I CA 1.327 62.664 61.300 0.061 0.000 1.327 88 I CB -0.303 37.778 38.000 0.136 0.000 1.034 88 I HN 0.224 nan 8.210 nan 0.000 0.405 89 I N -0.072 120.560 120.570 0.104 0.000 2.151 89 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 89 I C 2.515 178.639 176.117 0.011 0.000 1.080 89 I CA 1.387 62.740 61.300 0.090 0.000 1.339 89 I CB -0.385 37.675 38.000 0.101 0.000 1.039 89 I HN 0.245 nan 8.210 nan 0.000 0.409 90 L N 0.903 122.133 121.223 0.011 0.000 2.042 90 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 90 L C 2.649 179.413 176.870 -0.177 0.000 1.076 90 L CA 1.785 56.604 54.840 -0.034 0.000 0.749 90 L CB -0.594 41.493 42.059 0.047 0.000 0.893 90 L HN 0.098 nan 8.230 nan 0.000 0.432 91 R N -1.894 118.458 120.500 -0.246 0.000 2.083 91 R HA -0.237 4.103 4.340 -0.000 0.000 0.237 91 R C 2.282 178.061 176.300 -0.868 0.000 1.137 91 R CA 2.214 57.978 56.100 -0.560 0.000 0.951 91 R CB -0.526 29.404 30.300 -0.616 0.000 0.851 91 R HN 0.421 nan 8.270 nan 0.000 0.434 92 Y N -0.317 119.680 120.300 -0.505 0.000 2.373 92 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 92 Y C 2.215 177.931 175.900 -0.307 0.000 1.129 92 Y CA 0.894 58.755 58.100 -0.399 0.000 1.226 92 Y CB -0.073 38.279 38.460 -0.180 0.000 1.000 92 Y HN -0.096 nan 8.280 nan 0.000 0.549 93 V N -0.270 119.526 119.914 -0.197 0.000 2.295 93 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 93 V C 2.584 178.529 176.094 -0.249 0.000 1.049 93 V CA 2.461 64.575 62.300 -0.311 0.000 1.024 93 V CB -1.309 30.128 31.823 -0.644 0.000 0.648 93 V HN 0.618 nan 8.190 nan 0.000 0.447 94 T N -1.714 112.705 114.554 -0.224 0.000 2.759 94 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 94 T C 1.862 176.585 174.700 0.038 0.000 1.042 94 T CA 1.822 63.867 62.100 -0.091 0.000 1.140 94 T CB -0.564 68.252 68.868 -0.086 0.000 0.864 94 T HN 0.393 nan 8.240 nan 0.000 0.455 95 Y N 2.373 122.604 120.300 -0.114 0.000 2.114 95 Y HA 0.056 4.606 4.550 -0.000 0.000 0.282 95 Y C 3.214 179.088 175.900 -0.044 0.000 1.165 95 Y CA 0.227 58.279 58.100 -0.080 0.000 1.148 95 Y CB -1.645 36.754 38.460 -0.102 0.000 0.972 95 Y HN 0.399 nan 8.280 nan 0.000 0.504 96 A N -0.271 122.519 122.820 -0.050 0.000 1.908 96 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 96 A C 2.578 179.922 177.584 -0.400 0.000 1.181 96 A CA 2.103 53.894 52.037 -0.409 0.000 0.627 96 A CB -1.214 17.209 19.000 -0.962 0.000 0.818 96 A HN 0.254 nan 8.150 nan 0.000 0.445 97 V N -1.343 118.460 119.914 -0.186 0.000 2.261 97 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 97 V C 2.260 178.439 176.094 0.142 0.000 1.047 97 V CA 2.146 64.518 62.300 0.120 0.000 1.015 97 V CB -0.948 30.985 31.823 0.185 0.000 0.642 97 V HN 0.638 nan 8.190 nan 0.000 0.446 98 F N 1.416 121.378 119.950 0.021 0.000 2.091 98 F HA -0.245 4.282 4.527 0.000 0.000 0.299 98 F C 2.220 178.034 175.800 0.023 0.000 1.103 98 F CA 1.921 59.943 58.000 0.035 0.000 1.228 98 F CB -0.360 38.671 39.000 0.050 0.000 0.984 98 F HN 0.086 nan 8.300 nan 0.000 0.477 99 A N -0.313 122.624 122.820 0.195 0.000 2.067 99 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 99 A C 1.793 179.369 177.584 -0.013 0.000 1.156 99 A CA 0.871 52.958 52.037 0.084 0.000 0.683 99 A CB -1.378 17.707 19.000 0.141 0.000 0.808 99 A HN 1.080 nan 8.150 nan 0.000 0.455 100 G N -0.761 108.043 108.800 0.006 0.000 2.246 100 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.273 100 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.273 100 G C -0.316 174.625 174.900 0.070 0.000 1.055 100 G CA 0.644 45.767 45.100 0.039 0.000 0.851 100 G HN 0.829 nan 8.290 nan 0.000 0.500 101 D N -2.146 118.293 120.400 0.064 0.000 2.836 101 D HA 0.638 5.278 4.640 -0.000 0.000 0.215 101 D C 0.778 177.094 176.300 0.026 0.000 1.255 101 D CA 0.403 54.464 54.000 0.102 0.000 0.822 101 D CB 0.555 41.426 40.800 0.118 0.000 1.656 101 D HN 0.545 nan 8.370 nan 0.000 0.511 102 A N 1.844 124.743 122.820 0.131 0.000 2.167 102 A HA 0.016 4.336 4.320 -0.000 0.000 0.214 102 A C 1.946 179.555 177.584 0.042 0.000 1.151 102 A CA 1.403 53.480 52.037 0.067 0.000 0.735 102 A CB -0.603 18.551 19.000 0.255 0.000 0.802 102 A HN 0.580 nan 8.150 nan 0.000 0.467 103 S N 0.848 116.601 115.700 0.089 0.000 2.365 103 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 103 S C 2.131 176.740 174.600 0.015 0.000 1.039 103 S CA 1.446 59.688 58.200 0.070 0.000 1.033 103 S CB -0.965 62.304 63.200 0.116 0.000 0.887 103 S HN 0.981 nan 8.310 nan 0.000 0.447 104 A N 2.020 124.858 122.820 0.031 0.000 1.927 104 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 104 A C 2.290 179.916 177.584 0.071 0.000 1.185 104 A CA 1.981 54.069 52.037 0.085 0.000 0.639 104 A CB -0.970 18.134 19.000 0.172 0.000 0.820 104 A HN 0.599 nan 8.150 nan 0.000 0.451 105 L N -0.700 120.541 121.223 0.031 0.000 2.007 105 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 105 L C 2.252 179.061 176.870 -0.102 0.000 1.073 105 L CA 2.324 57.141 54.840 -0.038 0.000 0.744 105 L CB -0.698 41.337 42.059 -0.040 0.000 0.898 105 L HN 0.330 nan 8.230 nan 0.000 0.435 106 E N 0.350 120.526 120.200 -0.041 0.000 2.070 106 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 106 E C 1.909 178.465 176.600 -0.074 0.000 1.004 106 E CA 1.781 58.159 56.400 -0.037 0.000 0.805 106 E CB -0.436 29.270 29.700 0.011 0.000 0.744 106 E HN 0.619 nan 8.360 nan 0.000 0.451 107 D N -0.182 120.173 120.400 -0.075 0.000 2.137 107 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 107 D C 1.728 177.946 176.300 -0.135 0.000 0.970 107 D CA 0.790 54.737 54.000 -0.088 0.000 0.837 107 D CB -0.116 40.637 40.800 -0.079 0.000 0.981 107 D HN 0.119 nan 8.370 nan 0.000 0.475 108 R N -0.831 119.545 120.500 -0.206 0.000 2.334 108 R HA 0.232 4.572 4.340 -0.000 0.000 0.216 108 R C 1.124 177.121 176.300 -0.506 0.000 0.905 108 R CA -0.013 55.919 56.100 -0.279 0.000 1.064 108 R CB 0.660 30.857 30.300 -0.172 0.000 1.046 108 R HN 0.196 nan 8.270 nan 0.000 0.508 109 C N -1.160 117.841 119.300 -0.499 0.000 3.071 109 C HA 0.246 4.706 4.460 -0.000 0.000 0.408 109 C C 1.913 176.742 174.990 -0.268 0.000 1.708 109 C CA -0.192 58.510 59.018 -0.526 0.000 2.195 109 C CB -0.250 26.995 27.740 -0.825 0.000 2.436 109 C HN 0.319 nan 8.230 nan 0.000 0.572 110 L N 2.031 123.134 121.223 -0.200 0.000 2.179 110 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 110 L C 0.626 177.437 176.870 -0.100 0.000 1.096 110 L CA 0.913 55.685 54.840 -0.113 0.000 0.779 110 L CB -0.800 41.223 42.059 -0.060 0.000 0.922 110 L HN 0.507 nan 8.230 nan 0.000 0.443 111 N N 0.701 119.338 118.700 -0.105 0.000 2.452 111 N HA 0.188 4.928 4.740 -0.000 0.000 0.266 111 N C 0.946 176.404 175.510 -0.087 0.000 1.175 111 N CA 1.055 54.059 53.050 -0.078 0.000 0.945 111 N CB 0.974 39.420 38.487 -0.068 0.000 1.063 111 N HN 0.292 nan 8.380 nan 0.000 0.472 112 G N 2.558 111.315 108.800 -0.072 0.000 2.205 112 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 112 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 112 G C 0.738 175.567 174.900 -0.118 0.000 0.980 112 G CA 0.484 45.537 45.100 -0.079 0.000 0.632 112 G HN 0.582 nan 8.290 nan 0.000 0.533 113 L N 1.187 122.320 121.223 -0.150 0.000 2.027 113 L HA 0.185 4.525 4.340 -0.000 0.000 0.206 113 L C 2.776 179.492 176.870 -0.256 0.000 1.074 113 L CA 2.984 57.665 54.840 -0.266 0.000 0.745 113 L CB -0.830 41.077 42.059 -0.254 0.000 0.898 113 L HN 0.478 nan 8.230 nan 0.000 0.433 114 R N -0.187 120.256 120.500 -0.094 0.000 2.133 114 R HA -0.244 4.096 4.340 -0.000 0.000 0.245 114 R C 2.070 178.370 176.300 0.001 0.000 1.137 114 R CA 2.303 58.406 56.100 0.004 0.000 0.947 114 R CB -0.455 29.858 30.300 0.022 0.000 0.865 114 R HN 0.622 nan 8.270 nan 0.000 0.437 115 E N -0.161 120.021 120.200 -0.030 0.000 2.077 115 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 115 E C 1.945 178.528 176.600 -0.028 0.000 0.989 115 E CA 1.822 58.212 56.400 -0.017 0.000 0.800 115 E CB -0.873 28.816 29.700 -0.018 0.000 0.746 115 E HN 0.398 nan 8.360 nan 0.000 0.452 116 T N 1.389 115.889 114.554 -0.090 0.000 2.607 116 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 116 T C 1.760 176.448 174.700 -0.021 0.000 1.049 116 T CA 1.847 63.885 62.100 -0.104 0.000 1.162 116 T CB -0.576 68.162 68.868 -0.217 0.000 0.863 116 T HN 0.134 nan 8.240 nan 0.000 0.424 117 Y N 1.380 121.686 120.300 0.010 0.000 2.114 117 Y HA -0.125 4.425 4.550 -0.000 0.000 0.282 117 Y C 3.094 179.003 175.900 0.015 0.000 1.165 117 Y CA 0.442 58.551 58.100 0.016 0.000 1.148 117 Y CB -1.280 37.192 38.460 0.019 0.000 0.972 117 Y HN 0.153 nan 8.280 nan 0.000 0.504 118 S N -0.513 115.283 115.700 0.160 0.000 2.353 118 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 118 S C 2.364 177.007 174.600 0.072 0.000 1.035 118 S CA 1.273 59.531 58.200 0.096 0.000 1.025 118 S CB -0.641 62.597 63.200 0.064 0.000 0.902 118 S HN 0.501 nan 8.310 nan 0.000 0.440 119 A N 0.763 123.618 122.820 0.057 0.000 1.908 119 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 119 A C 2.113 179.728 177.584 0.052 0.000 1.181 119 A CA 1.433 53.496 52.037 0.042 0.000 0.627 119 A CB -0.659 18.356 19.000 0.026 0.000 0.818 119 A HN 0.544 nan 8.150 nan 0.000 0.445 120 L N -1.728 119.541 121.223 0.077 0.000 2.240 120 L HA 0.148 4.488 4.340 -0.000 0.000 0.211 120 L C 1.741 178.654 176.870 0.072 0.000 1.106 120 L CA 0.765 55.653 54.840 0.080 0.000 0.793 120 L CB -0.210 41.922 42.059 0.120 0.000 0.927 120 L HN 0.608 nan 8.230 nan 0.000 0.446 121 G N 0.043 108.889 108.800 0.077 0.000 2.142 121 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.225 121 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.225 121 G C 0.199 175.126 174.900 0.045 0.000 1.015 121 G CA 0.126 45.260 45.100 0.056 0.000 0.716 121 G HN 0.224 nan 8.290 nan 0.000 0.508 122 T N 2.842 117.433 114.554 0.063 0.000 2.832 122 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 122 T C -1.831 172.824 174.700 -0.075 0.000 0.968 122 T CA -0.487 61.590 62.100 -0.038 0.000 1.107 122 T CB 1.838 70.628 68.868 -0.129 0.000 0.916 122 T HN 0.223 nan 8.240 nan 0.000 0.517 123 P HA 0.186 nan 4.420 nan 0.000 0.277 123 P C 1.192 178.416 177.300 -0.125 0.000 1.354 123 P CA -0.235 62.825 63.100 -0.066 0.000 0.891 123 P CB 0.585 32.263 31.700 -0.036 0.000 1.058 124 G N 4.241 112.998 108.800 -0.073 0.000 2.513 124 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.219 124 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.219 124 G C 1.666 176.552 174.900 -0.023 0.000 1.160 124 G CA 1.353 46.437 45.100 -0.027 0.000 0.767 124 G HN 0.541 nan 8.290 nan 0.000 0.571 125 S N 0.348 116.044 115.700 -0.006 0.000 2.383 125 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 125 S C 2.428 177.017 174.600 -0.018 0.000 1.030 125 S CA 1.993 60.193 58.200 -0.000 0.000 1.002 125 S CB -0.522 62.680 63.200 0.004 0.000 0.829 125 S HN 0.275 nan 8.310 nan 0.000 0.467 126 S N 1.496 117.173 115.700 -0.039 0.000 2.356 126 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 126 S C 2.019 176.584 174.600 -0.058 0.000 1.032 126 S CA 1.251 59.425 58.200 -0.042 0.000 1.005 126 S CB -0.739 62.440 63.200 -0.035 0.000 0.867 126 S HN 0.464 nan 8.310 nan 0.000 0.449 127 V N 2.518 122.372 119.914 -0.099 0.000 2.250 127 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 127 V C 2.711 178.801 176.094 -0.007 0.000 1.060 127 V CA 1.907 64.160 62.300 -0.079 0.000 1.030 127 V CB -1.460 30.284 31.823 -0.132 0.000 0.643 127 V HN 0.560 nan 8.190 nan 0.000 0.445 128 A N -0.338 122.490 122.820 0.013 0.000 1.958 128 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 128 A C 2.398 179.990 177.584 0.014 0.000 1.178 128 A CA 2.447 54.505 52.037 0.035 0.000 0.642 128 A CB -0.815 18.207 19.000 0.037 0.000 0.816 128 A HN 0.375 nan 8.150 nan 0.000 0.453 129 V N -0.277 119.631 119.914 -0.011 0.000 2.307 129 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 129 V C 2.846 178.912 176.094 -0.045 0.000 1.045 129 V CA 1.949 64.232 62.300 -0.028 0.000 1.024 129 V CB -1.535 30.266 31.823 -0.036 0.000 0.651 129 V HN 0.624 nan 8.190 nan 0.000 0.449 130 G N -0.062 108.703 108.800 -0.057 0.000 2.446 130 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 130 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 130 G C 1.693 176.581 174.900 -0.019 0.000 1.168 130 G CA 1.350 46.407 45.100 -0.071 0.000 0.771 130 G HN 0.362 nan 8.290 nan 0.000 0.551 131 V N 1.702 121.636 119.914 0.033 0.000 2.255 131 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 131 V C 3.199 179.323 176.094 0.051 0.000 1.051 131 V CA 2.217 64.580 62.300 0.105 0.000 1.018 131 V CB -1.259 30.654 31.823 0.149 0.000 0.641 131 V HN 0.461 nan 8.190 nan 0.000 0.445 132 G N -0.366 108.438 108.800 0.007 0.000 2.513 132 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 132 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 132 G C 1.655 176.485 174.900 -0.117 0.000 1.160 132 G CA 1.234 46.303 45.100 -0.052 0.000 0.767 132 G HN 0.496 nan 8.290 nan 0.000 0.571 133 K N -0.491 119.850 120.400 -0.097 0.000 2.026 133 K HA 0.030 4.350 4.320 -0.000 0.000 0.208 133 K C 2.696 179.205 176.600 -0.151 0.000 1.048 133 K CA 1.292 57.511 56.287 -0.113 0.000 0.929 133 K CB -0.262 32.178 32.500 -0.100 0.000 0.713 133 K HN 0.284 nan 8.250 nan 0.000 0.439 134 M N 1.035 120.550 119.600 -0.141 0.000 2.108 134 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 134 M C 2.344 178.355 176.300 -0.483 0.000 1.066 134 M CA 1.535 56.736 55.300 -0.164 0.000 1.107 134 M CB -0.189 32.417 32.600 0.010 0.000 1.356 134 M HN 0.059 nan 8.290 nan 0.000 0.406 135 K N 0.495 120.419 120.400 -0.793 0.000 2.103 135 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 135 K C 1.565 177.807 176.600 -0.597 0.000 1.048 135 K CA 1.608 57.119 56.287 -1.293 0.000 0.930 135 K CB -0.031 32.000 32.500 -0.781 0.000 0.716 135 K HN 0.458 nan 8.250 nan 0.000 0.444 136 E N -0.408 119.590 120.200 -0.337 0.000 2.051 136 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 136 E C 1.939 178.445 176.600 -0.156 0.000 0.979 136 E CA 0.833 57.116 56.400 -0.194 0.000 0.803 136 E CB -0.036 29.585 29.700 -0.132 0.000 0.761 136 E HN 0.394 nan 8.360 nan 0.000 0.451 137 A N 1.439 124.167 122.820 -0.153 0.000 1.930 137 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 137 A C 2.333 179.869 177.584 -0.079 0.000 1.175 137 A CA 1.549 53.529 52.037 -0.096 0.000 0.627 137 A CB -0.566 18.388 19.000 -0.075 0.000 0.815 137 A HN 0.296 nan 8.150 nan 0.000 0.443 138 A N 0.067 122.815 122.820 -0.120 0.000 1.851 138 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 138 A C 2.184 179.757 177.584 -0.018 0.000 1.195 138 A CA 1.664 53.679 52.037 -0.036 0.000 0.622 138 A CB -0.805 18.189 19.000 -0.009 0.000 0.831 138 A HN 0.468 nan 8.150 nan 0.000 0.444 139 L N -0.926 120.254 121.223 -0.072 0.000 2.046 139 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 139 L C 3.079 179.939 176.870 -0.017 0.000 1.077 139 L CA 1.109 55.933 54.840 -0.027 0.000 0.747 139 L CB -0.535 41.491 42.059 -0.056 0.000 0.896 139 L HN 0.486 nan 8.230 nan 0.000 0.432 140 A N -0.172 122.627 122.820 -0.035 0.000 2.019 140 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 140 A C 2.182 179.762 177.584 -0.007 0.000 1.164 140 A CA 1.323 53.346 52.037 -0.022 0.000 0.644 140 A CB -0.529 18.452 19.000 -0.030 0.000 0.805 140 A HN 0.377 nan 8.150 nan 0.000 0.449 141 I N -0.360 120.209 120.570 -0.002 0.000 2.353 141 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 141 I C 2.530 178.661 176.117 0.024 0.000 1.119 141 I CA 1.270 62.577 61.300 0.012 0.000 1.417 141 I CB -0.000 38.011 38.000 0.018 0.000 1.078 141 I HN 0.336 nan 8.210 nan 0.000 0.421 142 V N -0.035 119.899 119.914 0.033 0.000 2.379 142 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 142 V C 1.853 177.964 176.094 0.029 0.000 1.044 142 V CA 1.835 64.160 62.300 0.041 0.000 1.036 142 V CB -0.701 31.159 31.823 0.061 0.000 0.664 142 V HN 0.399 nan 8.190 nan 0.000 0.453 143 N N 1.124 119.835 118.700 0.019 0.000 2.550 143 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 143 N C 0.443 175.958 175.510 0.009 0.000 1.110 143 N CA 0.976 54.034 53.050 0.012 0.000 0.912 143 N CB -0.592 37.898 38.487 0.006 0.000 0.968 143 N HN 0.763 nan 8.380 nan 0.000 0.448 144 D N 1.483 121.889 120.400 0.010 0.000 2.450 144 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 144 D C -1.560 174.745 176.300 0.009 0.000 1.162 144 D CA -1.374 52.631 54.000 0.007 0.000 0.879 144 D CB 1.160 41.965 40.800 0.007 0.000 1.163 144 D HN 0.028 nan 8.370 nan 0.000 0.472 145 P HA 0.095 nan 4.420 nan 0.000 0.229 145 P C -0.256 177.049 177.300 0.008 0.000 1.160 145 P CA 0.201 63.306 63.100 0.007 0.000 0.777 145 P CB 0.078 31.781 31.700 0.005 0.000 0.814 146 A N 0.486 123.310 122.820 0.008 0.000 2.531 146 A HA 0.400 4.720 4.320 -0.000 0.000 0.236 146 A C 1.552 179.142 177.584 0.010 0.000 1.062 146 A CA 0.581 52.623 52.037 0.008 0.000 0.760 146 A CB -1.203 17.801 19.000 0.007 0.000 0.995 146 A HN 0.360 nan 8.150 nan 0.000 0.501 147 G N 0.573 109.379 108.800 0.009 0.000 2.258 147 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.274 147 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.274 147 G C -0.022 174.885 174.900 0.013 0.000 1.021 147 G CA 0.879 45.986 45.100 0.011 0.000 0.798 147 G HN 1.140 nan 8.290 nan 0.000 0.507 148 I N -1.032 119.545 120.570 0.013 0.000 2.994 148 I HA 0.392 4.562 4.170 -0.000 0.000 0.306 148 I C 0.268 176.392 176.117 0.012 0.000 1.195 148 I CA -0.911 60.397 61.300 0.014 0.000 1.001 148 I CB 1.918 39.928 38.000 0.017 0.000 1.244 148 I HN -0.008 nan 8.210 nan 0.000 0.437 149 T N 5.821 120.383 114.554 0.013 0.000 2.817 149 T HA 0.193 4.543 4.350 -0.000 0.000 0.295 149 T C -2.345 172.361 174.700 0.010 0.000 0.958 149 T CA -0.432 61.674 62.100 0.011 0.000 1.157 149 T CB -0.006 68.869 68.868 0.011 0.000 0.898 149 T HN 0.255 nan 8.240 nan 0.000 0.536 150 P HA 0.461 nan 4.420 nan 0.000 0.265 150 P C 0.186 177.491 177.300 0.008 0.000 1.193 150 P CA 0.022 63.126 63.100 0.008 0.000 0.765 150 P CB 0.612 32.316 31.700 0.006 0.000 0.823 151 G N 0.939 109.744 108.800 0.008 0.000 2.495 151 G HA2 0.361 4.321 3.960 -0.000 0.000 0.294 151 G HA3 0.361 4.321 3.960 -0.000 0.000 0.294 151 G C -1.994 172.911 174.900 0.007 0.000 1.397 151 G CA -0.631 44.474 45.100 0.007 0.000 0.790 151 G HN 0.481 nan 8.290 nan 0.000 0.486 152 D N -1.129 119.274 120.400 0.006 0.000 2.313 152 D HA 0.490 5.130 4.640 -0.000 0.000 0.239 152 D C 0.629 176.933 176.300 0.007 0.000 1.142 152 D CA -0.310 53.693 54.000 0.005 0.000 0.847 152 D CB 0.848 41.650 40.800 0.003 0.000 1.082 152 D HN 0.331 nan 8.370 nan 0.000 0.480 153 C N 2.797 122.102 119.300 0.008 0.000 3.125 153 C HA 0.110 4.570 4.460 -0.000 0.000 0.284 153 C C 2.292 177.288 174.990 0.010 0.000 1.386 153 C CA 0.211 59.236 59.018 0.012 0.000 1.763 153 C CB -1.490 26.261 27.740 0.018 0.000 2.377 153 C HN 0.809 nan 8.230 nan 0.000 0.620 154 S N 2.296 117.999 115.700 0.004 0.000 2.359 154 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 154 S C 2.067 176.665 174.600 -0.003 0.000 1.035 154 S CA 1.644 59.844 58.200 0.000 0.000 1.018 154 S CB -0.473 62.726 63.200 -0.002 0.000 0.876 154 S HN 0.601 nan 8.310 nan 0.000 0.448 155 A N 1.794 124.610 122.820 -0.006 0.000 1.908 155 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 155 A C 2.294 179.870 177.584 -0.013 0.000 1.181 155 A CA 1.729 53.758 52.037 -0.013 0.000 0.627 155 A CB -0.994 17.998 19.000 -0.013 0.000 0.818 155 A HN 0.568 nan 8.150 nan 0.000 0.445 156 L N -0.305 120.919 121.223 0.000 0.000 2.017 156 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 156 L C 2.743 179.624 176.870 0.019 0.000 1.073 156 L CA 2.218 57.066 54.840 0.014 0.000 0.745 156 L CB -0.778 41.297 42.059 0.028 0.000 0.894 156 L HN 0.347 nan 8.230 nan 0.000 0.432 157 A N -1.667 121.166 122.820 0.021 0.000 1.948 157 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 157 A C 2.530 180.120 177.584 0.010 0.000 1.177 157 A CA 2.074 54.127 52.037 0.028 0.000 0.636 157 A CB -1.120 17.891 19.000 0.018 0.000 0.815 157 A HN 0.550 nan 8.150 nan 0.000 0.449 158 S N -0.909 114.782 115.700 -0.014 0.000 2.356 158 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 158 S C 2.030 176.579 174.600 -0.085 0.000 1.032 158 S CA 1.605 59.783 58.200 -0.037 0.000 1.005 158 S CB -0.355 62.822 63.200 -0.038 0.000 0.867 158 S HN 0.682 nan 8.310 nan 0.000 0.449 159 E N 0.336 120.467 120.200 -0.114 0.000 2.049 159 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 159 E C 2.021 178.407 176.600 -0.357 0.000 1.007 159 E CA 1.788 58.030 56.400 -0.262 0.000 0.809 159 E CB -0.311 29.297 29.700 -0.155 0.000 0.749 159 E HN 0.628 nan 8.360 nan 0.000 0.450 160 I N 0.855 121.390 120.570 -0.058 0.000 2.163 160 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 160 I C 2.665 178.903 176.117 0.202 0.000 1.085 160 I CA 1.118 62.503 61.300 0.142 0.000 1.347 160 I CB -0.520 37.617 38.000 0.228 0.000 1.044 160 I HN 0.204 nan 8.210 nan 0.000 0.408 161 A N 1.213 124.112 122.820 0.131 0.000 1.873 161 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 161 A C 2.472 180.117 177.584 0.102 0.000 1.193 161 A CA 2.265 54.387 52.037 0.142 0.000 0.629 161 A CB -1.672 17.352 19.000 0.040 0.000 0.826 161 A HN 0.485 nan 8.150 nan 0.000 0.447 162 G N -1.169 107.593 108.800 -0.064 0.000 2.574 162 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 162 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 162 G C 1.419 176.282 174.900 -0.062 0.000 1.173 162 G CA 1.566 46.584 45.100 -0.136 0.000 0.772 162 G HN 0.548 nan 8.290 nan 0.000 0.585 163 Y N 0.071 120.400 120.300 0.049 0.000 2.097 163 Y HA -0.003 4.547 4.550 -0.000 0.000 0.282 163 Y C 2.651 178.533 175.900 -0.029 0.000 1.152 163 Y CA 0.801 58.886 58.100 -0.025 0.000 1.136 163 Y CB -1.229 37.169 38.460 -0.105 0.000 0.975 163 Y HN 0.179 nan 8.280 nan 0.000 0.498 164 F N 0.565 120.613 119.950 0.163 0.000 2.065 164 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 164 F C 2.228 178.069 175.800 0.068 0.000 1.112 164 F CA 1.858 59.917 58.000 0.097 0.000 1.212 164 F CB -0.728 38.310 39.000 0.063 0.000 0.975 164 F HN 0.039 nan 8.300 nan 0.000 0.476 165 D N -0.013 120.534 120.400 0.244 0.000 2.116 165 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 165 D C 2.375 178.740 176.300 0.109 0.000 0.998 165 D CA 1.477 55.559 54.000 0.137 0.000 0.836 165 D CB -0.446 40.403 40.800 0.082 0.000 0.951 165 D HN 0.357 nan 8.370 nan 0.000 0.449 166 R N 0.985 121.548 120.500 0.105 0.000 2.148 166 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 166 R C 2.111 178.461 176.300 0.083 0.000 1.088 166 R CA 1.210 57.361 56.100 0.086 0.000 0.985 166 R CB -0.462 29.889 30.300 0.085 0.000 0.880 166 R HN 0.060 nan 8.270 nan 0.000 0.451 167 A N 2.139 125.016 122.820 0.095 0.000 1.865 167 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 167 A C 2.619 180.263 177.584 0.100 0.000 1.191 167 A CA 2.013 54.100 52.037 0.084 0.000 0.623 167 A CB -0.914 18.136 19.000 0.084 0.000 0.826 167 A HN 0.533 nan 8.150 nan 0.000 0.444 168 A N -0.164 122.727 122.820 0.118 0.000 1.892 168 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 168 A C 2.541 180.172 177.584 0.078 0.000 1.188 168 A CA 2.586 54.683 52.037 0.100 0.000 0.631 168 A CB -1.199 17.858 19.000 0.095 0.000 0.822 168 A HN 1.247 nan 8.150 nan 0.000 0.447 169 A N -0.506 122.356 122.820 0.070 0.000 1.978 169 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 169 A C 2.421 180.037 177.584 0.055 0.000 1.170 169 A CA 2.178 54.248 52.037 0.055 0.000 0.636 169 A CB -0.825 18.204 19.000 0.048 0.000 0.810 169 A HN 1.116 nan 8.150 nan 0.000 0.448 170 A N -0.452 122.403 122.820 0.058 0.000 1.970 170 A HA 0.341 4.661 4.320 -0.000 0.000 0.216 170 A C 1.397 179.016 177.584 0.058 0.000 1.170 170 A CA 1.113 53.177 52.037 0.045 0.000 0.645 170 A CB -0.989 18.028 19.000 0.029 0.000 0.816 170 A HN 1.034 nan 8.150 nan 0.000 0.447 171 V N -3.998 115.976 119.914 0.100 0.000 3.513 171 V HA 0.808 4.928 4.120 -0.000 0.000 0.297 171 V C 0.314 176.487 176.094 0.132 0.000 1.058 171 V CA -0.002 62.404 62.300 0.178 0.000 1.003 171 V CB 0.788 32.791 31.823 0.299 0.000 1.236 171 V HN 1.146 nan 8.190 nan 0.000 0.436 172 S N 0.000 115.777 115.700 0.128 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.243 58.200 0.071 0.000 1.107 172 S CB 0.000 63.236 63.200 0.061 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517