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 5cna_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 1.517 121.913 120.400 -0.008 0.000 2.304 2 D HA 0.485 5.126 4.640 0.000 0.000 0.250 2 D C -0.427 175.880 176.300 0.011 0.000 1.107 2 D CA 0.636 54.627 54.000 -0.016 0.000 0.885 2 D CB 1.113 41.872 40.800 -0.068 0.000 1.192 2 D HN 0.359 nan 8.370 nan 0.000 0.436 3 T N 3.015 117.587 114.554 0.030 0.000 2.811 3 T HA 0.369 4.719 4.350 0.000 0.000 0.309 3 T C 0.410 175.144 174.700 0.057 0.000 1.005 3 T CA -0.422 61.714 62.100 0.061 0.000 0.955 3 T CB 0.162 69.077 68.868 0.077 0.000 0.970 3 T HN 0.145 nan 8.240 nan 0.000 0.496 4 I N 3.798 124.405 120.570 0.061 0.000 2.378 4 I HA 0.424 4.594 4.170 0.000 0.000 0.291 4 I C -0.395 175.796 176.117 0.123 0.000 0.992 4 I CA -0.906 60.419 61.300 0.041 0.000 1.154 4 I CB 1.939 39.846 38.000 -0.156 0.000 1.315 4 I HN 0.239 nan 8.210 nan 0.000 0.448 5 V N 5.829 125.816 119.914 0.122 0.000 2.448 5 V HA 0.815 4.935 4.120 0.000 0.000 0.295 5 V C 0.050 176.244 176.094 0.166 0.000 1.025 5 V CA -0.303 62.091 62.300 0.157 0.000 0.859 5 V CB 1.645 33.556 31.823 0.147 0.000 0.988 5 V HN 0.891 nan 8.190 nan 0.000 0.431 6 A N 4.221 127.166 122.820 0.208 0.000 2.594 6 A HA 0.906 5.226 4.320 0.000 0.000 0.291 6 A C -1.515 176.221 177.584 0.254 0.000 1.105 6 A CA -0.570 51.600 52.037 0.221 0.000 0.694 6 A CB 2.263 21.368 19.000 0.174 0.000 1.291 6 A HN 0.600 nan 8.150 nan 0.000 0.410 7 V N 2.239 122.329 119.914 0.295 0.000 2.349 7 V HA 0.367 4.487 4.120 0.000 0.000 0.284 7 V C -0.297 175.916 176.094 0.198 0.000 1.014 7 V CA -0.361 62.096 62.300 0.261 0.000 0.826 7 V CB 1.087 33.111 31.823 0.335 0.000 1.009 7 V HN 0.974 nan 8.190 nan 0.000 0.431 8 E N 5.315 125.590 120.200 0.125 0.000 2.216 8 E HA 0.630 4.980 4.350 0.000 0.000 0.279 8 E C -1.265 175.307 176.600 -0.048 0.000 0.997 8 E CA -0.915 55.523 56.400 0.063 0.000 0.817 8 E CB 1.804 31.555 29.700 0.085 0.000 1.096 8 E HN 0.364 nan 8.360 nan 0.000 0.393 9 L N 3.300 124.452 121.223 -0.118 0.000 2.426 9 L HA 0.220 4.561 4.340 0.000 0.000 0.255 9 L C -0.599 176.260 176.870 -0.019 0.000 1.080 9 L CA -0.341 54.302 54.840 -0.328 0.000 0.960 9 L CB 0.513 42.224 42.059 -0.580 0.000 1.326 9 L HN 0.609 nan 8.230 nan 0.000 0.441 10 D N 0.298 120.692 120.400 -0.010 0.000 2.339 10 D HA 0.125 4.766 4.640 0.000 0.000 0.241 10 D C 1.290 177.669 176.300 0.132 0.000 1.183 10 D CA 0.073 54.075 54.000 0.002 0.000 0.859 10 D CB 1.321 41.990 40.800 -0.218 0.000 1.067 10 D HN 0.537 nan 8.370 nan 0.000 0.484 11 T N 1.267 115.954 114.554 0.222 0.000 3.054 11 T HA -0.009 4.341 4.350 0.000 0.000 0.259 11 T C 0.799 175.622 174.700 0.205 0.000 1.092 11 T CA 0.265 62.486 62.100 0.202 0.000 1.121 11 T CB -0.197 68.785 68.868 0.189 0.000 0.912 11 T HN 0.363 nan 8.240 nan 0.000 0.489 12 Y N 4.048 124.405 120.300 0.095 0.000 2.331 12 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 12 Y C -2.714 173.255 175.900 0.115 0.000 0.992 12 Y CA -3.076 55.081 58.100 0.095 0.000 1.121 12 Y CB 1.814 40.334 38.460 0.100 0.000 1.184 12 Y HN -0.044 nan 8.280 nan 0.000 0.469 13 P HA 0.158 nan 4.420 nan 0.000 0.279 13 P C -1.496 175.718 177.300 -0.143 0.000 1.318 13 P CA -0.087 62.939 63.100 -0.123 0.000 0.819 13 P CB 0.282 31.878 31.700 -0.173 0.000 0.927 14 N N 1.621 120.373 118.700 0.085 0.000 3.044 14 N HA 0.077 4.818 4.740 0.000 0.000 0.254 14 N C 1.384 176.917 175.510 0.038 0.000 1.253 14 N CA -0.276 52.853 53.050 0.132 0.000 0.944 14 N CB 0.344 38.945 38.487 0.191 0.000 1.217 14 N HN 0.310 nan 8.380 nan 0.000 0.498 15 T N -2.082 112.459 114.554 -0.020 0.000 2.778 15 T HA -0.285 4.065 4.350 0.000 0.000 0.269 15 T C 1.516 176.197 174.700 -0.032 0.000 1.050 15 T CA 1.488 63.556 62.100 -0.053 0.000 1.137 15 T CB -0.181 68.641 68.868 -0.076 0.000 0.860 15 T HN 0.506 nan 8.240 nan 0.000 0.468 16 D N 2.807 123.203 120.400 -0.007 0.000 2.178 16 D HA -0.146 4.494 4.640 0.000 0.000 0.201 16 D C 1.806 178.100 176.300 -0.010 0.000 0.980 16 D CA 1.169 55.165 54.000 -0.006 0.000 0.842 16 D CB -0.434 40.372 40.800 0.009 0.000 0.948 16 D HN 0.728 nan 8.370 nan 0.000 0.472 17 I N -4.093 116.476 120.570 -0.002 0.000 3.874 17 I HA 0.536 4.706 4.170 0.000 0.000 0.331 17 I C 1.208 177.308 176.117 -0.028 0.000 1.489 17 I CA -0.065 61.226 61.300 -0.014 0.000 1.187 17 I CB 0.427 38.425 38.000 -0.003 0.000 1.150 17 I HN 0.103 nan 8.210 nan 0.000 0.412 18 G N 0.829 109.605 108.800 -0.040 0.000 2.176 18 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 18 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 18 G C -0.216 174.630 174.900 -0.090 0.000 0.979 18 G CA 0.090 45.151 45.100 -0.064 0.000 0.641 18 G HN 0.505 nan 8.290 nan 0.000 0.530 19 D N 2.524 122.889 120.400 -0.058 0.000 2.425 19 D HA 0.395 5.035 4.640 0.000 0.000 0.247 19 D C -1.363 174.775 176.300 -0.271 0.000 1.147 19 D CA -0.839 53.102 54.000 -0.099 0.000 0.879 19 D CB 1.108 41.977 40.800 0.114 0.000 1.179 19 D HN 0.246 nan 8.370 nan 0.000 0.456 20 P HA -0.031 nan 4.420 nan 0.000 0.270 20 P C 0.487 177.417 177.300 -0.617 0.000 1.223 20 P CA -0.192 62.512 63.100 -0.660 0.000 0.785 20 P CB 0.537 31.663 31.700 -0.956 0.000 0.923 21 S N 0.177 115.531 115.700 -0.577 0.000 2.520 21 S HA -0.141 4.330 4.470 0.000 0.000 0.249 21 S C 0.685 175.160 174.600 -0.208 0.000 0.983 21 S CA 0.805 58.803 58.200 -0.338 0.000 0.958 21 S CB -1.393 61.681 63.200 -0.210 0.000 0.750 21 S HN 0.562 nan 8.310 nan 0.000 0.527 22 Y N -1.945 118.374 120.300 0.032 0.000 2.602 22 Y HA 0.819 5.369 4.550 0.000 0.000 0.342 22 Y C -3.377 172.655 175.900 0.220 0.000 1.029 22 Y CA -4.457 53.687 58.100 0.073 0.000 1.080 22 Y CB -0.377 38.119 38.460 0.060 0.000 1.284 22 Y HN -0.246 nan 8.280 nan 0.000 0.485 23 P HA 0.087 nan 4.420 nan 0.000 0.264 23 P C -0.694 176.975 177.300 0.615 0.000 1.183 23 P CA 0.973 64.275 63.100 0.337 0.000 0.763 23 P CB 0.177 31.898 31.700 0.035 0.000 0.807 24 H N 1.365 120.759 119.070 0.541 0.000 2.960 24 H HA 0.605 5.162 4.556 0.000 0.000 0.323 24 H C -0.841 174.726 175.328 0.398 0.000 1.326 24 H CA -1.160 55.199 56.048 0.518 0.000 1.124 24 H CB 0.802 30.828 29.762 0.439 0.000 1.853 24 H HN 0.305 nan 8.280 nan 0.000 0.536 25 I N -0.889 119.854 120.570 0.288 0.000 2.530 25 I HA 0.866 5.037 4.170 0.000 0.000 0.297 25 I C -0.294 175.932 176.117 0.183 0.000 1.011 25 I CA -0.867 60.466 61.300 0.055 0.000 1.107 25 I CB 2.233 40.172 38.000 -0.101 0.000 1.285 25 I HN 0.790 nan 8.210 nan 0.000 0.436 26 G N 5.362 114.246 108.800 0.140 0.000 2.690 26 G HA2 0.669 4.629 3.960 0.000 0.000 0.293 26 G HA3 0.669 4.629 3.960 0.000 0.000 0.293 26 G C -1.480 173.488 174.900 0.114 0.000 1.399 26 G CA -0.811 44.383 45.100 0.157 0.000 0.890 26 G HN 0.634 nan 8.290 nan 0.000 0.485 27 I N 1.362 121.980 120.570 0.080 0.000 2.339 27 I HA 0.250 4.420 4.170 0.000 0.000 0.290 27 I C -0.999 175.120 176.117 0.004 0.000 0.994 27 I CA -0.710 60.635 61.300 0.075 0.000 1.191 27 I CB 1.806 39.857 38.000 0.085 0.000 1.343 27 I HN 0.222 nan 8.210 nan 0.000 0.458 28 D N 7.962 128.409 120.400 0.077 0.000 2.427 28 D HA 0.353 4.993 4.640 0.000 0.000 0.226 28 D C -0.233 176.130 176.300 0.104 0.000 1.076 28 D CA -0.176 53.867 54.000 0.071 0.000 0.849 28 D CB 1.676 42.605 40.800 0.216 0.000 1.052 28 D HN 0.159 nan 8.370 nan 0.000 0.515 29 I N 2.692 123.273 120.570 0.018 0.000 2.306 29 I HA 0.102 4.273 4.170 0.000 0.000 0.288 29 I C 1.184 177.346 176.117 0.076 0.000 1.036 29 I CA -0.271 61.074 61.300 0.075 0.000 1.221 29 I CB 0.731 38.764 38.000 0.056 0.000 1.385 29 I HN 0.448 nan 8.210 nan 0.000 0.472 30 K N 1.794 122.296 120.400 0.169 0.000 3.548 30 K HA -0.229 4.091 4.320 0.000 0.000 0.310 30 K C 0.516 177.167 176.600 0.084 0.000 1.282 30 K CA 1.574 57.975 56.287 0.191 0.000 1.008 30 K CB -0.691 31.871 32.500 0.103 0.000 1.265 30 K HN 0.653 nan 8.250 nan 0.000 0.430 31 S N -0.798 114.766 115.700 -0.227 0.000 2.599 31 S HA 0.433 4.904 4.470 0.000 0.000 0.287 31 S C 0.455 174.316 174.600 -1.231 0.000 1.105 31 S CA -0.367 57.439 58.200 -0.658 0.000 0.899 31 S CB 2.385 65.396 63.200 -0.315 0.000 1.100 31 S HN 0.056 nan 8.310 nan 0.000 0.482 32 V N 2.715 121.833 119.914 -1.327 0.000 2.667 32 V HA 0.193 4.314 4.120 0.000 0.000 0.252 32 V C 1.016 176.912 176.094 -0.331 0.000 1.065 32 V CA 1.217 63.010 62.300 -0.845 0.000 1.083 32 V CB -0.540 31.023 31.823 -0.432 0.000 0.692 32 V HN 0.770 nan 8.190 nan 0.000 0.468 33 R N 1.810 122.136 120.500 -0.290 0.000 2.609 33 R HA 0.200 4.541 4.340 0.000 0.000 0.271 33 R C 0.458 176.673 176.300 -0.142 0.000 1.403 33 R CA -0.051 55.954 56.100 -0.157 0.000 1.138 33 R CB -0.029 30.189 30.300 -0.135 0.000 1.142 33 R HN 0.385 nan 8.270 nan 0.000 0.559 34 S N 2.607 118.255 115.700 -0.086 0.000 2.573 34 S HA -0.061 4.409 4.470 0.000 0.000 0.297 34 S C 1.224 175.752 174.600 -0.120 0.000 1.280 34 S CA -0.025 58.133 58.200 -0.070 0.000 1.061 34 S CB 0.649 63.862 63.200 0.022 0.000 0.812 34 S HN 0.472 nan 8.310 nan 0.000 0.500 35 K N 1.091 121.358 120.400 -0.222 0.000 2.296 35 K HA 0.083 4.404 4.320 0.000 0.000 0.200 35 K C 0.432 176.878 176.600 -0.257 0.000 1.048 35 K CA 0.821 56.898 56.287 -0.351 0.000 0.966 35 K CB -0.002 31.989 32.500 -0.848 0.000 0.754 35 K HN 0.445 nan 8.250 nan 0.000 0.466 36 K N 0.452 120.761 120.400 -0.151 0.000 2.557 36 K HA 0.163 4.483 4.320 0.000 0.000 0.257 36 K C -1.372 175.264 176.600 0.060 0.000 0.933 36 K CA -0.322 55.969 56.287 0.007 0.000 0.820 36 K CB 1.657 34.220 32.500 0.105 0.000 1.330 36 K HN 0.024 nan 8.250 nan 0.000 0.432 37 T N -0.199 114.414 114.554 0.097 0.000 2.865 37 T HA 0.945 5.296 4.350 0.000 0.000 0.294 37 T C -1.116 173.692 174.700 0.179 0.000 1.119 37 T CA -0.846 61.350 62.100 0.160 0.000 1.007 37 T CB 1.796 70.751 68.868 0.144 0.000 1.225 37 T HN 0.682 nan 8.240 nan 0.000 0.515 38 A N 0.924 123.889 122.820 0.242 0.000 2.547 38 A HA 0.714 5.034 4.320 0.000 0.000 0.297 38 A C -0.539 177.223 177.584 0.297 0.000 1.056 38 A CA -0.998 51.168 52.037 0.216 0.000 0.688 38 A CB 1.497 20.592 19.000 0.158 0.000 1.282 38 A HN 1.015 nan 8.150 nan 0.000 0.400 39 K N 0.739 121.239 120.400 0.167 0.000 2.448 39 K HA 0.205 4.525 4.320 0.000 0.000 0.278 39 K C -1.168 175.567 176.600 0.224 0.000 1.009 39 K CA 0.255 56.544 56.287 0.003 0.000 0.995 39 K CB 0.441 32.604 32.500 -0.561 0.000 0.917 39 K HN 0.670 nan 8.250 nan 0.000 0.481 40 W N 5.421 126.771 121.300 0.083 0.000 2.756 40 W HA 0.302 4.962 4.660 0.001 0.000 0.333 40 W C -1.337 175.249 176.519 0.113 0.000 1.025 40 W CA -0.954 56.460 57.345 0.116 0.000 1.246 40 W CB 0.841 30.394 29.460 0.156 0.000 1.358 40 W HN 0.460 nan 8.180 nan 0.000 0.444 41 N N 7.013 125.637 118.700 -0.127 0.000 2.663 41 N HA 0.040 4.780 4.740 0.000 0.000 0.250 41 N C 0.286 175.471 175.510 -0.542 0.000 1.129 41 N CA -0.056 52.830 53.050 -0.273 0.000 0.995 41 N CB 0.490 38.902 38.487 -0.125 0.000 1.324 41 N HN 0.424 nan 8.380 nan 0.000 0.512 42 M N 1.603 120.673 119.600 -0.883 0.000 2.251 42 M HA -0.028 4.453 4.480 0.000 0.000 0.343 42 M C -0.260 175.744 176.300 -0.492 0.000 1.245 42 M CA 0.749 55.489 55.300 -0.933 0.000 1.061 42 M CB 0.016 32.051 32.600 -0.940 0.000 1.723 42 M HN 0.360 nan 8.290 nan 0.000 0.449 43 Q N 3.983 123.482 119.800 -0.502 0.000 2.413 43 Q HA 0.232 4.572 4.340 0.000 0.000 0.258 43 Q C -0.806 175.089 176.000 -0.174 0.000 1.037 43 Q CA -0.447 55.052 55.803 -0.508 0.000 0.764 43 Q CB 0.755 28.908 28.738 -0.974 0.000 1.217 43 Q HN 0.686 nan 8.270 nan 0.000 0.490 44 N N 0.898 119.533 118.700 -0.108 0.000 2.411 44 N HA 0.067 4.807 4.740 0.000 0.000 0.261 44 N C 0.968 176.486 175.510 0.013 0.000 1.248 44 N CA 1.863 54.908 53.050 -0.009 0.000 0.885 44 N CB 0.360 38.829 38.487 -0.030 0.000 1.062 44 N HN 0.790 nan 8.380 nan 0.000 0.471 45 G N 1.886 110.731 108.800 0.075 0.000 2.199 45 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 45 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 45 G C -0.287 174.666 174.900 0.089 0.000 0.982 45 G CA 0.149 45.292 45.100 0.071 0.000 0.632 45 G HN 0.585 nan 8.290 nan 0.000 0.529 46 K N 0.320 120.796 120.400 0.127 0.000 2.156 46 K HA 0.685 5.005 4.320 0.000 0.000 0.250 46 K C 0.148 176.892 176.600 0.240 0.000 0.955 46 K CA -0.821 55.567 56.287 0.169 0.000 0.855 46 K CB 2.291 34.870 32.500 0.130 0.000 1.101 46 K HN 0.124 nan 8.250 nan 0.000 0.434 47 V N 1.717 121.705 119.914 0.123 0.000 2.432 47 V HA 0.345 4.465 4.120 0.000 0.000 0.271 47 V C 0.820 176.754 176.094 -0.267 0.000 1.046 47 V CA -0.395 61.871 62.300 -0.057 0.000 0.945 47 V CB 0.850 32.654 31.823 -0.032 0.000 0.992 47 V HN 0.867 nan 8.190 nan 0.000 0.471 48 G N 3.443 111.703 108.800 -0.900 0.000 2.597 48 G HA2 0.724 4.684 3.960 0.000 0.000 0.317 48 G HA3 0.724 4.684 3.960 0.000 0.000 0.317 48 G C -0.683 173.514 174.900 -1.172 0.000 1.230 48 G CA -0.490 43.793 45.100 -1.361 0.000 0.996 48 G HN 0.578 nan 8.290 nan 0.000 0.490 49 T N -0.361 113.796 114.554 -0.662 0.000 2.886 49 T HA 0.682 5.032 4.350 0.000 0.000 0.292 49 T C -0.425 174.156 174.700 -0.199 0.000 1.012 49 T CA -0.183 61.717 62.100 -0.334 0.000 0.982 49 T CB 1.788 70.538 68.868 -0.197 0.000 1.018 49 T HN 0.984 nan 8.240 nan 0.000 0.451 50 A N 2.251 124.882 122.820 -0.315 0.000 2.355 50 A HA 0.764 5.084 4.320 0.000 0.000 0.317 50 A C -1.270 176.161 177.584 -0.254 0.000 1.094 50 A CA -0.608 51.197 52.037 -0.388 0.000 0.764 50 A CB 0.895 19.379 19.000 -0.861 0.000 1.230 50 A HN 0.946 nan 8.150 nan 0.000 0.448 51 H N 1.056 120.014 119.070 -0.187 0.000 2.689 51 H HA 0.709 5.265 4.556 0.000 0.000 0.346 51 H C -1.598 173.691 175.328 -0.064 0.000 1.037 51 H CA -0.416 55.570 56.048 -0.103 0.000 1.234 51 H CB 0.943 30.657 29.762 -0.081 0.000 1.572 51 H HN 0.502 nan 8.280 nan 0.000 0.524 52 I N 6.559 126.863 120.570 -0.444 0.000 2.545 52 I HA 0.390 4.560 4.170 0.000 0.000 0.292 52 I C -0.659 175.263 176.117 -0.325 0.000 1.040 52 I CA -0.567 60.596 61.300 -0.229 0.000 1.068 52 I CB 1.716 39.671 38.000 -0.076 0.000 1.251 52 I HN 0.575 nan 8.210 nan 0.000 0.424 53 I N 2.847 123.283 120.570 -0.223 0.000 2.865 53 I HA 0.733 4.903 4.170 0.000 0.000 0.302 53 I C -1.635 174.300 176.117 -0.302 0.000 1.140 53 I CA -1.081 60.047 61.300 -0.286 0.000 1.021 53 I CB 2.490 40.387 38.000 -0.172 0.000 1.233 53 I HN 0.606 nan 8.210 nan 0.000 0.427 54 Y N 3.480 123.387 120.300 -0.655 0.000 2.521 54 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 54 Y C -2.022 173.620 175.900 -0.429 0.000 1.151 54 Y CA -0.665 57.086 58.100 -0.582 0.000 1.054 54 Y CB 1.873 39.807 38.460 -0.876 0.000 1.338 54 Y HN 0.971 nan 8.280 nan 0.000 0.453 55 N N 0.194 118.321 118.700 -0.956 0.000 2.331 55 N HA 0.339 5.080 4.740 0.000 0.000 0.280 55 N C -0.710 174.299 175.510 -0.834 0.000 1.155 55 N CA -0.282 52.409 53.050 -0.597 0.000 0.822 55 N CB 1.780 40.071 38.487 -0.327 0.000 1.619 55 N HN 0.432 nan 8.380 nan 0.000 0.476 56 S N -0.423 115.061 115.700 -0.360 0.000 2.561 56 S HA -0.016 4.454 4.470 0.000 0.000 0.225 56 S C 1.144 175.649 174.600 -0.158 0.000 0.977 56 S CA 0.399 58.490 58.200 -0.180 0.000 0.926 56 S CB -0.365 62.843 63.200 0.014 0.000 0.769 56 S HN 0.378 nan 8.310 nan 0.000 0.533 57 V N 2.086 121.894 119.914 -0.177 0.000 2.446 57 V HA -0.041 4.080 4.120 0.000 0.000 0.244 57 V C 2.122 178.131 176.094 -0.142 0.000 1.039 57 V CA 1.670 63.895 62.300 -0.125 0.000 1.045 57 V CB -0.421 31.337 31.823 -0.109 0.000 0.681 57 V HN 0.427 nan 8.190 nan 0.000 0.459 58 D N -0.274 120.007 120.400 -0.199 0.000 2.240 58 D HA 0.024 4.664 4.640 0.000 0.000 0.206 58 D C 0.773 176.957 176.300 -0.193 0.000 0.963 58 D CA 0.259 54.150 54.000 -0.182 0.000 0.863 58 D CB -0.032 40.656 40.800 -0.187 0.000 0.973 58 D HN 0.366 nan 8.370 nan 0.000 0.501 59 K N 0.382 120.593 120.400 -0.315 0.000 3.244 59 K HA -0.218 4.103 4.320 0.000 0.000 0.270 59 K C 0.078 176.643 176.600 -0.058 0.000 1.016 59 K CA 0.278 56.448 56.287 -0.195 0.000 0.754 59 K CB -1.162 31.319 32.500 -0.031 0.000 1.326 59 K HN 0.121 nan 8.250 nan 0.000 0.465 60 R N 1.327 121.744 120.500 -0.139 0.000 2.532 60 R HA 0.411 4.751 4.340 0.000 0.000 0.297 60 R C -1.459 174.919 176.300 0.130 0.000 0.984 60 R CA -0.949 55.151 56.100 -0.001 0.000 0.884 60 R CB 1.037 31.300 30.300 -0.062 0.000 1.182 60 R HN 0.148 nan 8.270 nan 0.000 0.442 61 L N 3.008 124.392 121.223 0.269 0.000 2.264 61 L HA 0.496 4.836 4.340 0.000 0.000 0.289 61 L C -1.214 175.768 176.870 0.186 0.000 1.044 61 L CA 0.362 55.386 54.840 0.307 0.000 0.807 61 L CB 1.774 44.042 42.059 0.348 0.000 1.192 61 L HN 0.577 nan 8.230 nan 0.000 0.425 62 S N 3.457 119.223 115.700 0.112 0.000 2.542 62 S HA 0.962 5.433 4.470 0.000 0.000 0.293 62 S C -0.852 173.786 174.600 0.063 0.000 1.089 62 S CA -0.430 57.820 58.200 0.082 0.000 0.961 62 S CB 1.846 65.071 63.200 0.041 0.000 1.062 62 S HN 0.909 nan 8.310 nan 0.000 0.483 63 A N 1.738 124.597 122.820 0.065 0.000 2.475 63 A HA 0.893 5.213 4.320 0.000 0.000 0.301 63 A C -1.404 176.197 177.584 0.028 0.000 1.059 63 A CA -0.684 51.376 52.037 0.037 0.000 0.710 63 A CB 1.333 20.360 19.000 0.047 0.000 1.288 63 A HN 0.637 nan 8.150 nan 0.000 0.408 64 V N 0.991 120.913 119.914 0.014 0.000 2.760 64 V HA 0.644 4.765 4.120 0.000 0.000 0.309 64 V C -0.790 175.279 176.094 -0.042 0.000 1.077 64 V CA -0.573 61.733 62.300 0.011 0.000 0.910 64 V CB 1.825 33.674 31.823 0.044 0.000 1.008 64 V HN 0.779 nan 8.190 nan 0.000 0.424 65 V N 3.088 122.965 119.914 -0.062 0.000 2.588 65 V HA 0.885 5.005 4.120 0.000 0.000 0.304 65 V C -0.266 175.825 176.094 -0.005 0.000 1.042 65 V CA -0.310 61.925 62.300 -0.109 0.000 0.877 65 V CB 2.100 33.713 31.823 -0.350 0.000 0.996 65 V HN 1.093 nan 8.190 nan 0.000 0.425 66 S N 3.231 118.896 115.700 -0.058 0.000 2.570 66 S HA 0.820 5.291 4.470 0.000 0.000 0.270 66 S C -1.663 172.814 174.600 -0.205 0.000 1.149 66 S CA -0.877 57.316 58.200 -0.011 0.000 0.837 66 S CB 1.628 64.834 63.200 0.010 0.000 1.124 66 S HN 0.422 nan 8.310 nan 0.000 0.465 67 Y N 1.016 121.359 120.300 0.072 0.000 2.429 67 Y HA 0.582 5.132 4.550 0.001 0.000 0.342 67 Y C -2.326 173.579 175.900 0.008 0.000 1.004 67 Y CA -2.214 55.901 58.100 0.025 0.000 1.075 67 Y CB 1.422 39.914 38.460 0.053 0.000 1.214 67 Y HN 0.480 nan 8.280 nan 0.000 0.455 68 P HA -0.131 nan 4.420 nan 0.000 0.262 68 P C -0.774 176.574 177.300 0.081 0.000 1.182 68 P CA 0.602 63.745 63.100 0.071 0.000 0.761 68 P CB 0.274 32.001 31.700 0.045 0.000 0.795 69 N N -0.013 118.721 118.700 0.056 0.000 2.714 69 N HA -0.091 4.649 4.740 0.000 0.000 0.253 69 N C -0.186 175.355 175.510 0.052 0.000 1.024 69 N CA 0.468 53.545 53.050 0.044 0.000 0.726 69 N CB -1.034 37.470 38.487 0.029 0.000 0.908 69 N HN 0.718 nan 8.380 nan 0.000 0.542 70 A N -0.306 122.560 122.820 0.077 0.000 2.581 70 A HA 0.468 4.788 4.320 0.000 0.000 0.290 70 A C -1.024 176.622 177.584 0.103 0.000 1.119 70 A CA -0.772 51.316 52.037 0.086 0.000 0.670 70 A CB 1.218 20.288 19.000 0.116 0.000 1.280 70 A HN 0.124 nan 8.150 nan 0.000 0.425 71 D N 1.030 121.491 120.400 0.103 0.000 2.378 71 D HA 0.380 5.020 4.640 0.000 0.000 0.238 71 D C 0.397 176.792 176.300 0.158 0.000 1.180 71 D CA 1.163 55.227 54.000 0.107 0.000 0.895 71 D CB 0.801 41.660 40.800 0.099 0.000 1.192 71 D HN 0.649 nan 8.370 nan 0.000 0.438 72 S N -0.684 115.092 115.700 0.128 0.000 2.568 72 S HA 0.743 5.213 4.470 0.000 0.000 0.302 72 S C -0.647 174.038 174.600 0.141 0.000 1.082 72 S CA -1.008 57.272 58.200 0.133 0.000 1.009 72 S CB 2.137 65.381 63.200 0.073 0.000 1.069 72 S HN 0.522 nan 8.310 nan 0.000 0.500 73 A N 1.417 124.331 122.820 0.156 0.000 2.337 73 A HA 0.837 5.157 4.320 0.000 0.000 0.329 73 A C -0.186 177.444 177.584 0.076 0.000 1.146 73 A CA -0.684 51.442 52.037 0.148 0.000 0.800 73 A CB 1.176 20.318 19.000 0.235 0.000 1.220 73 A HN 0.811 nan 8.150 nan 0.000 0.472 74 T N 0.605 115.202 114.554 0.072 0.000 2.903 74 T HA 0.655 5.005 4.350 0.000 0.000 0.299 74 T C -1.321 173.422 174.700 0.072 0.000 1.093 74 T CA -0.465 61.669 62.100 0.057 0.000 1.002 74 T CB 1.672 70.572 68.868 0.053 0.000 1.127 74 T HN 1.240 nan 8.240 nan 0.000 0.488 75 V N 1.649 121.609 119.914 0.076 0.000 2.969 75 V HA 0.788 4.908 4.120 0.000 0.000 0.304 75 V C -1.563 174.598 176.094 0.113 0.000 1.192 75 V CA -0.307 62.054 62.300 0.101 0.000 0.962 75 V CB 2.385 34.274 31.823 0.110 0.000 1.045 75 V HN 1.003 nan 8.190 nan 0.000 0.428 76 S N 5.043 120.824 115.700 0.134 0.000 2.564 76 S HA 0.829 5.300 4.470 0.000 0.000 0.274 76 S C -1.828 172.909 174.600 0.228 0.000 1.124 76 S CA -0.546 57.742 58.200 0.147 0.000 0.869 76 S CB 1.955 65.209 63.200 0.089 0.000 1.105 76 S HN 0.981 nan 8.310 nan 0.000 0.472 77 Y N 0.917 121.266 120.300 0.081 0.000 2.442 77 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 77 Y C -1.863 174.092 175.900 0.092 0.000 1.100 77 Y CA -0.852 57.297 58.100 0.082 0.000 1.034 77 Y CB 1.151 39.667 38.460 0.093 0.000 1.285 77 Y HN 0.689 nan 8.280 nan 0.000 0.440 78 D N 4.317 124.397 120.400 -0.533 0.000 2.264 78 D HA 0.514 5.154 4.640 0.000 0.000 0.250 78 D C -1.289 174.779 176.300 -0.388 0.000 1.113 78 D CA 0.178 53.983 54.000 -0.325 0.000 0.871 78 D CB 1.844 42.488 40.800 -0.261 0.000 1.167 78 D HN 0.355 nan 8.370 nan 0.000 0.447 79 V N 2.565 122.457 119.914 -0.037 0.000 2.775 79 V HA 0.135 4.255 4.120 0.000 0.000 0.295 79 V C -1.740 174.450 176.094 0.161 0.000 1.226 79 V CA -0.882 61.463 62.300 0.075 0.000 0.934 79 V CB 2.105 34.074 31.823 0.244 0.000 1.056 79 V HN 0.516 nan 8.190 nan 0.000 0.436 80 D N 5.852 126.307 120.400 0.092 0.000 2.383 80 D HA 0.209 4.849 4.640 0.000 0.000 0.245 80 D C 1.237 177.567 176.300 0.050 0.000 1.263 80 D CA 0.035 54.086 54.000 0.085 0.000 0.936 80 D CB 0.968 41.768 40.800 0.001 0.000 1.053 80 D HN 0.629 nan 8.370 nan 0.000 0.507 81 L N 2.459 123.724 121.223 0.069 0.000 2.353 81 L HA -0.142 4.198 4.340 0.000 0.000 0.220 81 L C 1.189 178.002 176.870 -0.095 0.000 1.133 81 L CA 0.649 55.476 54.840 -0.022 0.000 0.798 81 L CB -0.091 41.871 42.059 -0.162 0.000 0.922 81 L HN 0.300 nan 8.230 nan 0.000 0.445 82 D N -0.148 120.058 120.400 -0.323 0.000 2.350 82 D HA -0.113 4.528 4.640 0.000 0.000 0.216 82 D C 1.384 177.406 176.300 -0.464 0.000 0.968 82 D CA 0.753 54.209 54.000 -0.906 0.000 0.894 82 D CB -0.142 39.982 40.800 -1.126 0.000 0.909 82 D HN 0.355 nan 8.370 nan 0.000 0.520 83 N N -0.460 118.130 118.700 -0.183 0.000 2.236 83 N HA 0.036 4.776 4.740 0.000 0.000 0.196 83 N C 1.322 176.851 175.510 0.032 0.000 1.114 83 N CA 0.083 53.097 53.050 -0.059 0.000 0.859 83 N CB 1.319 39.780 38.487 -0.044 0.000 0.982 83 N HN 0.089 nan 8.380 nan 0.000 0.493 84 V N 0.012 119.961 119.914 0.059 0.000 3.013 84 V HA 0.274 4.394 4.120 0.000 0.000 0.238 84 V C 0.734 176.918 176.094 0.151 0.000 1.161 84 V CA 0.395 62.757 62.300 0.102 0.000 1.170 84 V CB 0.614 32.498 31.823 0.101 0.000 0.917 84 V HN 0.011 nan 8.190 nan 0.000 0.478 85 L N 2.307 123.659 121.223 0.215 0.000 2.344 85 L HA 0.455 4.795 4.340 0.000 0.000 0.272 85 L C -2.169 174.960 176.870 0.432 0.000 1.035 85 L CA -1.868 53.142 54.840 0.284 0.000 0.807 85 L CB 1.233 43.459 42.059 0.279 0.000 1.237 85 L HN 0.083 nan 8.230 nan 0.000 0.442 86 P HA -0.036 nan 4.420 nan 0.000 0.270 86 P C -0.207 177.079 177.300 -0.022 0.000 1.227 86 P CA -0.177 63.041 63.100 0.196 0.000 0.788 86 P CB 0.484 32.252 31.700 0.113 0.000 0.926 87 E N -0.153 119.758 120.200 -0.482 0.000 2.358 87 E HA -0.065 4.285 4.350 0.000 0.000 0.195 87 E C -0.363 175.910 176.600 -0.545 0.000 1.010 87 E CA 0.340 56.070 56.400 -1.116 0.000 0.856 87 E CB -0.104 28.705 29.700 -1.484 0.000 0.795 87 E HN 0.389 nan 8.360 nan 0.000 0.504 88 W N 1.261 122.397 121.300 -0.272 0.000 2.587 88 W HA 0.437 5.097 4.660 0.000 0.000 0.324 88 W C -0.334 176.127 176.519 -0.097 0.000 1.040 88 W CA -0.738 56.499 57.345 -0.180 0.000 1.222 88 W CB 1.909 31.233 29.460 -0.226 0.000 1.381 88 W HN -0.084 nan 8.180 nan 0.000 0.483 89 V N 0.248 120.261 119.914 0.164 0.000 3.103 89 V HA 0.696 4.816 4.120 0.000 0.000 0.311 89 V C -0.937 175.191 176.094 0.057 0.000 1.322 89 V CA -1.734 60.615 62.300 0.081 0.000 1.063 89 V CB 2.223 34.068 31.823 0.036 0.000 1.090 89 V HN 0.521 nan 8.190 nan 0.000 0.462 90 R N 0.022 120.515 120.500 -0.011 0.000 2.686 90 R HA 0.808 5.148 4.340 0.000 0.000 0.283 90 R C -1.256 174.936 176.300 -0.179 0.000 0.978 90 R CA -0.512 55.557 56.100 -0.051 0.000 0.897 90 R CB 2.345 32.613 30.300 -0.053 0.000 1.192 90 R HN 1.014 nan 8.270 nan 0.000 0.457 91 V N -0.810 118.960 119.914 -0.240 0.000 2.769 91 V HA 1.028 5.148 4.120 0.000 0.000 0.312 91 V C 0.081 175.922 176.094 -0.422 0.000 1.058 91 V CA -0.411 61.609 62.300 -0.466 0.000 0.952 91 V CB 1.666 33.182 31.823 -0.512 0.000 1.019 91 V HN 0.917 nan 8.190 nan 0.000 0.445 92 G N 1.935 110.149 108.800 -0.977 0.000 2.548 92 G HA2 0.595 4.556 3.960 0.000 0.000 0.301 92 G HA3 0.595 4.556 3.960 0.000 0.000 0.301 92 G C -1.910 172.346 174.900 -1.074 0.000 1.349 92 G CA -1.042 43.535 45.100 -0.871 0.000 0.792 92 G HN 0.869 nan 8.290 nan 0.000 0.481 93 L N 0.472 121.254 121.223 -0.736 0.000 2.346 93 L HA 0.786 5.127 4.340 0.000 0.000 0.274 93 L C 0.124 176.940 176.870 -0.090 0.000 1.007 93 L CA -0.840 53.687 54.840 -0.522 0.000 0.818 93 L CB 2.074 43.638 42.059 -0.825 0.000 1.284 93 L HN 0.545 nan 8.230 nan 0.000 0.424 94 S N 1.079 116.775 115.700 -0.008 0.000 2.599 94 S HA 0.969 5.439 4.470 0.000 0.000 0.287 94 S C -1.211 173.333 174.600 -0.095 0.000 1.105 94 S CA -0.205 57.973 58.200 -0.037 0.000 0.899 94 S CB 2.091 65.212 63.200 -0.133 0.000 1.100 94 S HN 0.807 nan 8.310 nan 0.000 0.482 95 A N 1.374 124.139 122.820 -0.091 0.000 2.586 95 A HA 0.854 5.174 4.320 0.000 0.000 0.291 95 A C -0.895 176.657 177.584 -0.053 0.000 1.062 95 A CA -0.252 51.747 52.037 -0.063 0.000 0.666 95 A CB 0.946 19.912 19.000 -0.057 0.000 1.281 95 A HN 1.713 nan 8.150 nan 0.000 0.421 96 S N -0.894 114.790 115.700 -0.028 0.000 2.636 96 S HA 0.911 5.382 4.470 0.000 0.000 0.266 96 S C -0.629 173.966 174.600 -0.009 0.000 1.147 96 S CA 0.044 58.228 58.200 -0.026 0.000 0.815 96 S CB 1.269 64.448 63.200 -0.035 0.000 1.119 96 S HN 2.347 nan 8.310 nan 0.000 0.470 97 T N -2.124 112.417 114.554 -0.021 0.000 2.900 97 T HA 0.878 5.228 4.350 0.000 0.000 0.303 97 T C 0.327 174.993 174.700 -0.056 0.000 1.142 97 T CA -0.230 61.857 62.100 -0.022 0.000 1.007 97 T CB 1.284 70.148 68.868 -0.008 0.000 1.156 97 T HN 1.347 nan 8.240 nan 0.000 0.490 98 G N 0.186 108.931 108.800 -0.092 0.000 3.244 98 G HA2 0.470 4.430 3.960 0.000 0.000 0.197 98 G HA3 0.470 4.430 3.960 0.000 0.000 0.197 98 G C 0.593 175.396 174.900 -0.163 0.000 1.531 98 G CA -0.179 44.846 45.100 -0.125 0.000 0.747 98 G HN 0.771 nan 8.290 nan 0.000 0.763 99 L N -0.772 120.301 121.223 -0.250 0.000 2.056 99 L HA 0.310 4.650 4.340 0.000 0.000 0.207 99 L C 0.562 177.152 176.870 -0.467 0.000 1.078 99 L CA 0.951 55.566 54.840 -0.375 0.000 0.749 99 L CB -0.349 41.392 42.059 -0.531 0.000 0.901 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 Y N 0.911 121.139 120.300 -0.121 0.000 2.354 100 Y HA 0.420 4.971 4.550 0.000 0.000 0.322 100 Y C 0.416 176.288 175.900 -0.045 0.000 1.253 100 Y CA -0.937 57.133 58.100 -0.049 0.000 1.272 100 Y CB 0.729 39.181 38.460 -0.014 0.000 1.255 100 Y HN 0.043 nan 8.280 nan 0.000 0.500 101 K N 0.859 121.373 120.400 0.190 0.000 2.263 101 K HA 0.727 5.047 4.320 0.000 0.000 0.249 101 K C -1.510 175.160 176.600 0.116 0.000 1.076 101 K CA -0.920 55.431 56.287 0.107 0.000 0.884 101 K CB 2.659 35.196 32.500 0.061 0.000 1.394 101 K HN 0.823 nan 8.250 nan 0.000 0.476 102 E N -0.703 119.550 120.200 0.088 0.000 2.419 102 E HA 0.135 4.485 4.350 0.000 0.000 0.285 102 E C -1.268 175.380 176.600 0.081 0.000 1.079 102 E CA -0.860 55.596 56.400 0.093 0.000 0.864 102 E CB 0.629 30.397 29.700 0.113 0.000 1.216 102 E HN 0.673 nan 8.360 nan 0.000 0.428 103 T N 0.030 114.636 114.554 0.086 0.000 2.918 103 T HA 0.315 4.666 4.350 0.000 0.000 0.302 103 T C -0.002 174.756 174.700 0.097 0.000 1.045 103 T CA -0.513 61.633 62.100 0.077 0.000 1.114 103 T CB 0.216 69.131 68.868 0.079 0.000 0.965 103 T HN 0.533 nan 8.240 nan 0.000 0.540 104 N N 1.472 120.216 118.700 0.073 0.000 2.844 104 N HA 0.218 4.959 4.740 0.000 0.000 0.268 104 N C -1.041 174.507 175.510 0.064 0.000 1.574 104 N CA -0.511 52.587 53.050 0.081 0.000 0.838 104 N CB 0.918 39.425 38.487 0.035 0.000 1.177 104 N HN 0.597 nan 8.380 nan 0.000 0.495 105 T N 1.716 116.338 114.554 0.114 0.000 2.780 105 T HA 0.315 4.665 4.350 0.000 0.000 0.294 105 T C 0.236 175.030 174.700 0.156 0.000 0.949 105 T CA -0.187 61.972 62.100 0.099 0.000 1.074 105 T CB 1.161 70.096 68.868 0.112 0.000 0.910 105 T HN 0.129 nan 8.240 nan 0.000 0.501 106 I N 4.430 125.053 120.570 0.088 0.000 2.354 106 I HA 0.253 4.423 4.170 0.000 0.000 0.292 106 I C 0.506 176.774 176.117 0.251 0.000 0.989 106 I CA -0.704 60.704 61.300 0.180 0.000 1.188 106 I CB 1.371 39.392 38.000 0.034 0.000 1.342 106 I HN 0.566 nan 8.210 nan 0.000 0.457 107 L N 4.396 125.824 121.223 0.341 0.000 2.408 107 L HA 0.140 4.480 4.340 0.000 0.000 0.215 107 L C 0.718 177.869 176.870 0.469 0.000 1.081 107 L CA 0.575 55.627 54.840 0.353 0.000 0.840 107 L CB -0.138 42.058 42.059 0.228 0.000 1.002 107 L HN 0.768 nan 8.230 nan 0.000 0.468 108 S N -2.523 113.486 115.700 0.515 0.000 2.537 108 S HA 0.558 5.028 4.470 0.000 0.000 0.271 108 S C -2.029 172.977 174.600 0.677 0.000 1.148 108 S CA -0.716 57.780 58.200 0.494 0.000 0.868 108 S CB 1.746 65.123 63.200 0.296 0.000 1.115 108 S HN 0.104 nan 8.310 nan 0.000 0.461 109 W N 2.763 124.337 121.300 0.456 0.000 3.211 109 W HA 0.706 5.366 4.660 0.000 0.000 0.335 109 W C -1.232 175.473 176.519 0.310 0.000 1.113 109 W CA -0.266 57.375 57.345 0.493 0.000 1.235 109 W CB 1.676 31.544 29.460 0.679 0.000 1.365 109 W HN 1.296 nan 8.180 nan 0.000 0.476 110 S N 4.839 120.609 115.700 0.116 0.000 2.595 110 S HA 0.895 5.365 4.470 0.000 0.000 0.281 110 S C -1.671 172.660 174.600 -0.449 0.000 1.117 110 S CA -0.634 57.365 58.200 -0.334 0.000 0.873 110 S CB 2.667 65.802 63.200 -0.107 0.000 1.108 110 S HN 0.716 nan 8.310 nan 0.000 0.477 111 F N 0.410 119.732 119.950 -1.046 0.000 2.628 111 F HA 0.691 5.219 4.527 0.000 0.000 0.309 111 F C -1.446 174.038 175.800 -0.526 0.000 1.108 111 F CA 0.010 57.521 58.000 -0.814 0.000 0.971 111 F CB 2.075 40.334 39.000 -1.234 0.000 1.279 111 F HN 0.779 nan 8.300 nan 0.000 0.441 112 T N 3.319 117.310 114.554 -0.937 0.000 2.971 112 T HA 0.513 4.863 4.350 0.000 0.000 0.304 112 T C -1.489 172.767 174.700 -0.741 0.000 1.038 112 T CA -0.742 61.026 62.100 -0.554 0.000 1.007 112 T CB 1.633 70.352 68.868 -0.248 0.000 1.055 112 T HN 0.588 nan 8.240 nan 0.000 0.451 113 S N 2.313 117.765 115.700 -0.413 0.000 2.521 113 S HA 0.742 5.212 4.470 0.000 0.000 0.295 113 S C -1.321 173.251 174.600 -0.046 0.000 1.098 113 S CA -0.768 57.332 58.200 -0.168 0.000 0.999 113 S CB 0.630 63.870 63.200 0.066 0.000 1.034 113 S HN 0.598 nan 8.310 nan 0.000 0.483 114 K N 3.013 123.405 120.400 -0.012 0.000 2.498 114 K HA 0.596 4.916 4.320 0.000 0.000 0.254 114 K C -1.627 174.972 176.600 -0.002 0.000 0.933 114 K CA -0.592 55.686 56.287 -0.014 0.000 0.806 114 K CB 2.013 34.495 32.500 -0.031 0.000 1.301 114 K HN 0.465 nan 8.250 nan 0.000 0.432 115 L N 2.620 123.830 121.223 -0.021 0.000 2.409 115 L HA 0.470 4.810 4.340 0.000 0.000 0.272 115 L C -0.923 175.934 176.870 -0.021 0.000 0.980 115 L CA -0.771 54.047 54.840 -0.036 0.000 0.826 115 L CB 1.922 43.912 42.059 -0.115 0.000 1.268 115 L HN 0.405 nan 8.230 nan 0.000 0.407 116 K N 2.441 122.836 120.400 -0.007 0.000 2.449 116 K HA 0.382 4.702 4.320 0.000 0.000 0.257 116 K C -0.172 176.432 176.600 0.006 0.000 0.989 116 K CA -0.414 55.876 56.287 0.006 0.000 0.916 116 K CB 1.812 34.318 32.500 0.011 0.000 1.136 116 K HN 0.661 nan 8.250 nan 0.000 0.439 117 S N 0.951 116.656 115.700 0.009 0.000 2.641 117 S HA -0.022 4.448 4.470 0.000 0.000 0.261 117 S C 1.238 175.849 174.600 0.018 0.000 1.257 117 S CA -0.119 58.089 58.200 0.014 0.000 0.983 117 S CB 0.536 63.747 63.200 0.019 0.000 0.990 117 S HN 0.779 nan 8.310 nan 0.000 0.572 118 N N 0.489 119.201 118.700 0.020 0.000 2.258 118 N HA -0.142 4.598 4.740 0.000 0.000 0.187 118 N C 0.076 175.595 175.510 0.014 0.000 1.012 118 N CA 1.258 54.317 53.050 0.016 0.000 0.870 118 N CB -0.393 38.105 38.487 0.019 0.000 0.977 118 N HN 0.380 nan 8.380 nan 0.000 0.434 119 S N 0.319 116.032 115.700 0.021 0.000 2.474 119 S HA 0.063 4.534 4.470 0.000 0.000 0.276 119 S C 0.072 174.689 174.600 0.029 0.000 1.227 119 S CA -0.664 57.550 58.200 0.024 0.000 1.050 119 S CB 1.105 64.322 63.200 0.030 0.000 0.939 119 S HN 0.371 nan 8.310 nan 0.000 0.490 120 T N 2.153 116.718 114.554 0.019 0.000 2.934 120 T HA -0.079 4.271 4.350 0.000 0.000 0.321 120 T C 0.935 175.691 174.700 0.093 0.000 1.080 120 T CA 0.841 62.950 62.100 0.014 0.000 1.132 120 T CB -0.304 68.545 68.868 -0.031 0.000 1.039 120 T HN 0.909 nan 8.240 nan 0.000 0.543 121 H N 0.719 119.785 119.070 -0.006 0.000 3.235 121 H HA -0.159 4.397 4.556 0.000 0.000 0.269 121 H C 0.157 175.483 175.328 -0.003 0.000 1.077 121 H CA 1.105 57.148 56.048 -0.007 0.000 1.194 121 H CB -0.375 29.384 29.762 -0.006 0.000 1.292 121 H HN 0.702 nan 8.280 nan 0.000 0.326 122 E N 1.732 121.993 120.200 0.101 0.000 2.028 122 E HA 0.076 4.426 4.350 0.000 0.000 0.275 122 E C -0.259 176.361 176.600 0.035 0.000 1.171 122 E CA -0.137 56.294 56.400 0.051 0.000 1.186 122 E CB 0.524 30.252 29.700 0.046 0.000 1.256 122 E HN 0.200 nan 8.360 nan 0.000 0.474 123 T N 1.674 116.242 114.554 0.023 0.000 2.856 123 T HA 0.215 4.565 4.350 0.000 0.000 0.292 123 T C 0.081 174.784 174.700 0.005 0.000 0.980 123 T CA -0.546 61.561 62.100 0.011 0.000 1.091 123 T CB 0.608 69.478 68.868 0.003 0.000 0.936 123 T HN 0.143 nan 8.240 nan 0.000 0.503 124 N N 1.283 119.986 118.700 0.004 0.000 2.399 124 N HA 0.713 5.453 4.740 0.000 0.000 0.295 124 N C -0.884 174.633 175.510 0.012 0.000 1.048 124 N CA -0.409 52.651 53.050 0.017 0.000 0.886 124 N CB 1.586 40.080 38.487 0.012 0.000 1.185 124 N HN 0.840 nan 8.380 nan 0.000 0.487 125 A N 1.301 124.139 122.820 0.030 0.000 2.556 125 A HA 0.800 5.120 4.320 0.000 0.000 0.294 125 A C -1.834 175.793 177.584 0.072 0.000 1.091 125 A CA -0.500 51.554 52.037 0.028 0.000 0.704 125 A CB 1.210 20.211 19.000 0.001 0.000 1.300 125 A HN 0.547 nan 8.150 nan 0.000 0.406 126 L N 1.063 122.335 121.223 0.082 0.000 2.464 126 L HA 0.788 5.128 4.340 0.000 0.000 0.266 126 L C -1.279 175.653 176.870 0.104 0.000 0.965 126 L CA -0.044 54.880 54.840 0.140 0.000 0.833 126 L CB 2.117 44.319 42.059 0.238 0.000 1.296 126 L HN 0.992 nan 8.230 nan 0.000 0.405 127 H N 4.047 123.095 119.070 -0.038 0.000 2.865 127 H HA 0.734 5.290 4.556 0.000 0.000 0.362 127 H C -1.838 173.388 175.328 -0.170 0.000 1.114 127 H CA -0.673 55.273 56.048 -0.171 0.000 1.208 127 H CB 1.447 31.110 29.762 -0.165 0.000 1.727 127 H HN 0.485 nan 8.280 nan 0.000 0.534 128 F N 3.046 122.367 119.950 -1.049 0.000 2.601 128 F HA 0.623 5.150 4.527 0.000 0.000 0.309 128 F C -1.648 173.410 175.800 -1.237 0.000 1.089 128 F CA -1.300 56.022 58.000 -1.130 0.000 0.940 128 F CB 1.726 39.919 39.000 -1.345 0.000 1.273 128 F HN 0.582 nan 8.300 nan 0.000 0.450 129 M N 3.949 123.052 119.600 -0.829 0.000 2.271 129 M HA 0.627 5.107 4.480 0.000 0.000 0.285 129 M C -2.518 173.470 176.300 -0.520 0.000 1.059 129 M CA -0.359 54.603 55.300 -0.563 0.000 0.940 129 M CB 1.687 34.109 32.600 -0.295 0.000 1.636 129 M HN 0.663 nan 8.290 nan 0.000 0.460 130 F N 3.957 123.864 119.950 -0.072 0.000 2.445 130 F HA 0.453 4.981 4.527 0.000 0.000 0.348 130 F C 0.651 176.314 175.800 -0.228 0.000 1.125 130 F CA -0.689 57.160 58.000 -0.251 0.000 0.983 130 F CB 1.124 39.813 39.000 -0.519 0.000 1.198 130 F HN 0.606 nan 8.300 nan 0.000 0.436 131 N N 1.737 120.423 118.700 -0.023 0.000 2.220 131 N HA 0.033 4.773 4.740 0.000 0.000 0.195 131 N C -0.424 175.091 175.510 0.008 0.000 1.123 131 N CA 0.300 53.367 53.050 0.027 0.000 0.874 131 N CB 0.981 39.493 38.487 0.042 0.000 0.995 131 N HN 0.630 nan 8.380 nan 0.000 0.498 132 Q N -0.024 119.715 119.800 -0.102 0.000 2.313 132 Q HA 0.276 4.617 4.340 0.000 0.000 0.260 132 Q C -1.852 174.075 176.000 -0.122 0.000 0.972 132 Q CA -0.382 55.414 55.803 -0.011 0.000 0.886 132 Q CB 1.205 29.966 28.738 0.040 0.000 1.373 132 Q HN -0.106 nan 8.270 nan 0.000 0.416 133 F N 1.048 121.054 119.950 0.093 0.000 2.436 133 F HA 0.471 4.998 4.527 0.000 0.000 0.340 133 F C 0.532 176.346 175.800 0.023 0.000 1.113 133 F CA -0.401 57.618 58.000 0.031 0.000 1.022 133 F CB 2.057 41.055 39.000 -0.003 0.000 1.128 133 F HN 0.311 nan 8.300 nan 0.000 0.466 134 S N 2.451 118.250 115.700 0.164 0.000 2.632 134 S HA 0.139 4.609 4.470 0.000 0.000 0.271 134 S C 1.325 175.975 174.600 0.083 0.000 1.260 134 S CA -0.866 57.394 58.200 0.100 0.000 1.010 134 S CB 1.398 64.637 63.200 0.064 0.000 0.965 134 S HN 0.595 nan 8.310 nan 0.000 0.534 135 K N 1.029 121.462 120.400 0.054 0.000 2.103 135 K HA -0.132 4.189 4.320 0.000 0.000 0.207 135 K C 0.053 176.666 176.600 0.022 0.000 1.048 135 K CA 1.464 57.771 56.287 0.034 0.000 0.930 135 K CB -0.199 32.316 32.500 0.025 0.000 0.716 135 K HN 0.644 nan 8.250 nan 0.000 0.444 136 D N 0.868 121.280 120.400 0.020 0.000 2.462 136 D HA 0.044 4.684 4.640 0.000 0.000 0.249 136 D C -1.176 175.129 176.300 0.007 0.000 1.117 136 D CA -0.342 53.661 54.000 0.006 0.000 0.900 136 D CB 0.772 41.572 40.800 -0.000 0.000 1.039 136 D HN -0.181 nan 8.370 nan 0.000 0.516 137 Q N 2.997 122.802 119.800 0.008 0.000 2.681 137 Q HA 0.195 4.535 4.340 0.000 0.000 0.222 137 Q C 0.597 176.581 176.000 -0.028 0.000 1.258 137 Q CA -0.095 55.709 55.803 0.002 0.000 1.014 137 Q CB 0.504 29.255 28.738 0.021 0.000 1.384 137 Q HN 0.325 nan 8.270 nan 0.000 0.570 138 K N 1.084 121.453 120.400 -0.052 0.000 2.519 138 K HA -0.115 4.206 4.320 0.000 0.000 0.196 138 K C -0.066 176.403 176.600 -0.218 0.000 1.041 138 K CA 1.126 57.341 56.287 -0.119 0.000 0.954 138 K CB 0.350 32.762 32.500 -0.146 0.000 0.774 138 K HN 0.568 nan 8.250 nan 0.000 0.480 139 D N -0.222 120.103 120.400 -0.126 0.000 2.402 139 D HA 0.061 4.701 4.640 0.000 0.000 0.216 139 D C 0.135 176.415 176.300 -0.035 0.000 1.128 139 D CA -0.054 53.854 54.000 -0.153 0.000 0.833 139 D CB 0.085 40.898 40.800 0.022 0.000 0.971 139 D HN 0.007 nan 8.370 nan 0.000 0.503 140 L N 0.372 121.604 121.223 0.014 0.000 2.381 140 L HA 0.496 4.837 4.340 0.000 0.000 0.268 140 L C -0.533 176.381 176.870 0.074 0.000 0.997 140 L CA -1.070 53.802 54.840 0.053 0.000 0.818 140 L CB 2.740 44.808 42.059 0.015 0.000 1.310 140 L HN -0.186 nan 8.230 nan 0.000 0.416 141 I N 4.200 124.805 120.570 0.057 0.000 2.337 141 I HA 0.284 4.455 4.170 0.000 0.000 0.285 141 I C -0.472 175.647 176.117 0.004 0.000 1.041 141 I CA -0.288 61.027 61.300 0.024 0.000 1.199 141 I CB 0.977 38.954 38.000 -0.038 0.000 1.370 141 I HN 0.308 nan 8.210 nan 0.000 0.470 142 L N 7.224 128.442 121.223 -0.008 0.000 2.290 142 L HA 0.398 4.738 4.340 0.000 0.000 0.284 142 L C -0.220 176.632 176.870 -0.030 0.000 1.078 142 L CA -0.327 54.495 54.840 -0.029 0.000 0.815 142 L CB 0.663 42.698 42.059 -0.040 0.000 1.162 142 L HN 0.547 nan 8.230 nan 0.000 0.435 143 Q N 2.926 122.705 119.800 -0.035 0.000 2.309 143 Q HA 0.674 5.014 4.340 0.000 0.000 0.270 143 Q C 0.187 176.157 176.000 -0.049 0.000 1.023 143 Q CA -0.360 55.420 55.803 -0.039 0.000 0.758 143 Q CB 2.500 31.215 28.738 -0.038 0.000 1.247 143 Q HN 0.864 nan 8.270 nan 0.000 0.455 144 G N 2.263 111.034 108.800 -0.048 0.000 2.443 144 G HA2 -0.205 3.755 3.960 0.000 0.000 0.209 144 G HA3 -0.205 3.755 3.960 0.000 0.000 0.209 144 G C -0.665 174.206 174.900 -0.048 0.000 1.176 144 G CA -0.335 44.734 45.100 -0.052 0.000 1.074 144 G HN 0.601 nan 8.290 nan 0.000 0.577 145 D N 1.779 122.149 120.400 -0.050 0.000 2.325 145 D HA 0.457 5.097 4.640 0.000 0.000 0.225 145 D C 1.277 177.547 176.300 -0.051 0.000 1.096 145 D CA 0.875 54.848 54.000 -0.045 0.000 0.844 145 D CB 0.147 40.923 40.800 -0.040 0.000 0.925 145 D HN 0.853 nan 8.370 nan 0.000 0.513 146 A N 1.035 123.818 122.820 -0.063 0.000 2.440 146 A HA 0.475 4.795 4.320 0.000 0.000 0.251 146 A C 0.643 178.182 177.584 -0.075 0.000 1.089 146 A CA -0.099 51.889 52.037 -0.081 0.000 0.779 146 A CB 0.217 19.154 19.000 -0.106 0.000 1.022 146 A HN 0.116 nan 8.150 nan 0.000 0.492 147 T N 0.033 114.538 114.554 -0.083 0.000 2.893 147 T HA 0.729 5.079 4.350 0.000 0.000 0.293 147 T C -0.032 174.613 174.700 -0.092 0.000 1.027 147 T CA -0.196 61.863 62.100 -0.067 0.000 0.988 147 T CB 1.432 70.274 68.868 -0.043 0.000 1.043 147 T HN 0.908 nan 8.240 nan 0.000 0.461 148 T N -1.468 113.046 114.554 -0.067 0.000 2.919 148 T HA 0.774 5.124 4.350 0.000 0.000 0.282 148 T C 1.358 176.063 174.700 0.009 0.000 1.020 148 T CA -0.097 61.967 62.100 -0.060 0.000 0.994 148 T CB 1.006 69.865 68.868 -0.015 0.000 1.180 148 T HN 1.775 nan 8.240 nan 0.000 0.566 149 G N 0.401 109.243 108.800 0.069 0.000 2.498 149 G HA2 -0.288 3.672 3.960 0.000 0.000 0.229 149 G HA3 -0.288 3.672 3.960 0.000 0.000 0.229 149 G C 0.427 175.364 174.900 0.062 0.000 1.156 149 G CA 0.209 45.354 45.100 0.074 0.000 0.680 149 G HN 1.125 nan 8.290 nan 0.000 0.512 150 T N 2.554 117.131 114.554 0.038 0.000 2.793 150 T HA 0.414 4.764 4.350 0.000 0.000 0.289 150 T C 0.824 175.558 174.700 0.057 0.000 0.956 150 T CA 1.023 63.146 62.100 0.038 0.000 1.177 150 T CB 0.291 69.172 68.868 0.022 0.000 0.897 150 T HN 0.602 nan 8.240 nan 0.000 0.533 151 D N 2.251 122.689 120.400 0.063 0.000 2.946 151 D HA -0.224 4.416 4.640 0.000 0.000 0.202 151 D C 1.112 177.474 176.300 0.104 0.000 1.068 151 D CA 1.320 55.365 54.000 0.076 0.000 1.011 151 D CB -1.383 39.464 40.800 0.079 0.000 1.105 151 D HN 1.102 nan 8.370 nan 0.000 0.425 152 G N 0.288 109.162 108.800 0.122 0.000 2.132 152 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 152 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 152 G C -0.007 175.067 174.900 0.290 0.000 1.000 152 G CA 0.399 45.605 45.100 0.177 0.000 0.693 152 G HN 0.399 nan 8.290 nan 0.000 0.515 153 N N -0.731 118.095 118.700 0.211 0.000 2.432 153 N HA 0.715 5.455 4.740 0.000 0.000 0.292 153 N C -0.508 174.964 175.510 -0.064 0.000 1.193 153 N CA -0.712 52.444 53.050 0.178 0.000 0.878 153 N CB 1.694 40.246 38.487 0.108 0.000 1.252 153 N HN 0.328 nan 8.380 nan 0.000 0.520 154 L N 1.006 122.016 121.223 -0.356 0.000 2.272 154 L HA 0.385 4.725 4.340 0.000 0.000 0.289 154 L C -0.519 176.202 176.870 -0.249 0.000 1.032 154 L CA -0.195 54.315 54.840 -0.551 0.000 0.810 154 L CB 0.646 42.044 42.059 -1.102 0.000 1.205 154 L HN 0.296 nan 8.230 nan 0.000 0.422 155 E N 6.168 126.270 120.200 -0.163 0.000 2.055 155 E HA 0.184 4.535 4.350 0.000 0.000 0.274 155 E C 0.727 177.265 176.600 -0.104 0.000 0.949 155 E CA -0.122 56.225 56.400 -0.088 0.000 0.775 155 E CB 1.503 31.173 29.700 -0.049 0.000 1.097 155 E HN 0.781 nan 8.360 nan 0.000 0.404 156 L N 1.498 122.660 121.223 -0.101 0.000 2.291 156 L HA -0.060 4.280 4.340 0.000 0.000 0.214 156 L C 1.142 177.970 176.870 -0.070 0.000 1.120 156 L CA 0.996 55.774 54.840 -0.104 0.000 0.799 156 L CB -0.067 41.925 42.059 -0.113 0.000 0.925 156 L HN 0.386 nan 8.230 nan 0.000 0.446 157 T N -3.487 111.040 114.554 -0.046 0.000 2.906 157 T HA 0.367 4.717 4.350 0.000 0.000 0.295 157 T C -0.269 174.417 174.700 -0.024 0.000 1.075 157 T CA -0.900 61.180 62.100 -0.033 0.000 1.005 157 T CB 2.314 71.171 68.868 -0.018 0.000 1.136 157 T HN -0.036 nan 8.240 nan 0.000 0.498 158 R N 0.809 121.295 120.500 -0.022 0.000 2.570 158 R HA 0.476 4.816 4.340 0.000 0.000 0.277 158 R C -1.199 175.098 176.300 -0.005 0.000 1.039 158 R CA -0.114 55.976 56.100 -0.016 0.000 1.065 158 R CB 0.015 30.304 30.300 -0.019 0.000 0.964 158 R HN 0.557 nan 8.270 nan 0.000 0.428 159 V N 4.494 124.407 119.914 -0.002 0.000 2.638 159 V HA 0.176 4.296 4.120 0.000 0.000 0.306 159 V C -0.171 175.926 176.094 0.005 0.000 1.052 159 V CA -0.746 61.559 62.300 0.007 0.000 0.885 159 V CB 2.014 33.845 31.823 0.013 0.000 0.999 159 V HN 1.083 nan 8.190 nan 0.000 0.424 160 S N 3.374 119.078 115.700 0.007 0.000 2.580 160 S HA 0.058 4.529 4.470 0.000 0.000 0.261 160 S C 1.429 176.033 174.600 0.007 0.000 1.366 160 S CA 0.228 58.431 58.200 0.005 0.000 0.996 160 S CB 0.678 63.882 63.200 0.006 0.000 0.902 160 S HN 0.794 nan 8.310 nan 0.000 0.566 161 S N 1.621 117.324 115.700 0.005 0.000 2.402 161 S HA -0.186 4.284 4.470 0.000 0.000 0.233 161 S C 1.178 175.784 174.600 0.010 0.000 1.030 161 S CA 1.542 59.746 58.200 0.007 0.000 1.003 161 S CB -0.911 62.292 63.200 0.005 0.000 0.813 161 S HN 0.959 nan 8.310 nan 0.000 0.477 162 N N 0.390 119.097 118.700 0.011 0.000 2.320 162 N HA 0.375 5.115 4.740 0.000 0.000 0.237 162 N C 0.793 176.313 175.510 0.017 0.000 1.129 162 N CA 0.327 53.385 53.050 0.013 0.000 0.854 162 N CB -0.025 38.469 38.487 0.012 0.000 1.083 162 N HN 0.328 nan 8.380 nan 0.000 0.504 163 G N -0.444 108.366 108.800 0.018 0.000 2.179 163 G HA2 -0.308 3.653 3.960 0.000 0.000 0.260 163 G HA3 -0.308 3.653 3.960 0.000 0.000 0.260 163 G C 0.007 174.922 174.900 0.025 0.000 0.977 163 G CA 0.414 45.528 45.100 0.023 0.000 0.641 163 G HN 0.832 nan 8.290 nan 0.000 0.533 164 S N 1.091 116.804 115.700 0.022 0.000 2.554 164 S HA 0.745 5.216 4.470 0.000 0.000 0.278 164 S C -1.793 172.822 174.600 0.024 0.000 1.242 164 S CA -1.217 56.998 58.200 0.025 0.000 1.051 164 S CB 2.785 65.998 63.200 0.022 0.000 0.986 164 S HN 0.322 nan 8.310 nan 0.000 0.502 165 P HA 0.153 nan 4.420 nan 0.000 0.269 165 P C -1.018 176.293 177.300 0.020 0.000 1.215 165 P CA -0.208 62.910 63.100 0.029 0.000 0.780 165 P CB 0.461 32.187 31.700 0.043 0.000 0.898 166 Q N 0.470 120.275 119.800 0.009 0.000 2.345 166 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 166 Q C 0.633 176.627 176.000 -0.010 0.000 1.054 166 Q CA -0.638 55.164 55.803 -0.003 0.000 0.835 166 Q CB 1.882 30.614 28.738 -0.010 0.000 1.339 166 Q HN 0.566 nan 8.270 nan 0.000 0.447 167 G N 0.069 108.855 108.800 -0.025 0.000 2.621 167 G HA2 0.224 4.184 3.960 0.000 0.000 0.271 167 G HA3 0.224 4.184 3.960 0.000 0.000 0.271 167 G C -0.110 174.762 174.900 -0.047 0.000 1.236 167 G CA -0.350 44.723 45.100 -0.045 0.000 0.958 167 G HN 0.625 nan 8.290 nan 0.000 0.512 168 S N -1.419 114.245 115.700 -0.059 0.000 3.367 168 S HA -0.166 4.304 4.470 0.000 0.000 0.375 168 S C 0.566 175.139 174.600 -0.045 0.000 0.962 168 S CA 1.029 59.196 58.200 -0.055 0.000 1.229 168 S CB -1.102 62.064 63.200 -0.057 0.000 0.905 168 S HN 0.920 nan 8.310 nan 0.000 0.482 169 S N -0.118 115.558 115.700 -0.040 0.000 2.537 169 S HA 0.789 5.259 4.470 0.000 0.000 0.301 169 S C -0.404 174.171 174.600 -0.042 0.000 1.092 169 S CA -0.518 57.660 58.200 -0.037 0.000 1.048 169 S CB 1.483 64.666 63.200 -0.029 0.000 1.053 169 S HN 0.267 nan 8.310 nan 0.000 0.501 170 V N 2.495 122.380 119.914 -0.049 0.000 2.851 170 V HA 0.846 4.967 4.120 0.000 0.000 0.307 170 V C 0.163 176.218 176.094 -0.065 0.000 1.129 170 V CA -0.228 62.036 62.300 -0.061 0.000 0.932 170 V CB 1.967 33.749 31.823 -0.069 0.000 1.024 170 V HN 1.065 nan 8.190 nan 0.000 0.426 171 G N 3.779 112.534 108.800 -0.074 0.000 2.742 171 G HA2 0.783 4.743 3.960 0.000 0.000 0.296 171 G HA3 0.783 4.743 3.960 0.000 0.000 0.296 171 G C -1.665 173.186 174.900 -0.082 0.000 1.436 171 G CA -0.776 44.279 45.100 -0.076 0.000 0.928 171 G HN 0.581 nan 8.290 nan 0.000 0.520 172 R N -0.495 119.965 120.500 -0.066 0.000 2.771 172 R HA 0.809 5.149 4.340 0.000 0.000 0.274 172 R C -1.008 175.269 176.300 -0.040 0.000 0.987 172 R CA -0.887 55.198 56.100 -0.025 0.000 0.908 172 R CB 2.707 33.024 30.300 0.028 0.000 1.213 172 R HN 0.833 nan 8.270 nan 0.000 0.468 173 A N 2.570 125.355 122.820 -0.059 0.000 2.375 173 A HA 0.660 4.980 4.320 0.000 0.000 0.295 173 A C -1.462 176.103 177.584 -0.030 0.000 1.066 173 A CA -0.558 51.438 52.037 -0.067 0.000 0.722 173 A CB 0.879 19.791 19.000 -0.146 0.000 1.206 173 A HN 0.428 nan 8.150 nan 0.000 0.435 174 L N 1.747 123.004 121.223 0.056 0.000 2.354 174 L HA 0.612 4.952 4.340 0.000 0.000 0.269 174 L C -0.346 176.640 176.870 0.194 0.000 1.005 174 L CA -0.456 54.439 54.840 0.092 0.000 0.819 174 L CB 1.636 43.690 42.059 -0.007 0.000 1.311 174 L HN 0.701 nan 8.230 nan 0.000 0.423 175 F N 0.686 120.670 119.950 0.056 0.000 2.443 175 F HA 0.120 4.647 4.527 0.000 0.000 0.353 175 F C 1.011 176.790 175.800 -0.035 0.000 1.101 175 F CA -0.076 57.850 58.000 -0.122 0.000 1.226 175 F CB 0.548 39.232 39.000 -0.526 0.000 1.140 175 F HN 0.480 nan 8.300 nan 0.000 0.557 176 Y N 4.398 124.220 120.300 -0.796 0.000 2.081 176 Y HA -0.061 4.489 4.550 0.000 0.000 0.280 176 Y C 1.334 176.920 175.900 -0.524 0.000 1.163 176 Y CA 1.701 59.444 58.100 -0.595 0.000 1.135 176 Y CB -0.542 37.579 38.460 -0.565 0.000 0.970 176 Y HN 0.604 nan 8.280 nan 0.000 0.498 177 A N 1.099 123.593 122.820 -0.543 0.000 2.440 177 A HA 0.310 4.630 4.320 0.000 0.000 0.251 177 A C -2.405 175.203 177.584 0.040 0.000 1.089 177 A CA -1.351 50.612 52.037 -0.123 0.000 0.779 177 A CB -0.502 18.537 19.000 0.065 0.000 1.022 177 A HN 0.191 nan 8.150 nan 0.000 0.492 178 P HA 0.212 nan 4.420 nan 0.000 0.266 178 P C -0.746 176.790 177.300 0.394 0.000 1.195 178 P CA 0.029 63.248 63.100 0.198 0.000 0.768 178 P CB 0.573 32.359 31.700 0.144 0.000 0.838 179 V N 3.097 123.215 119.914 0.340 0.000 2.435 179 V HA 0.166 4.286 4.120 0.000 0.000 0.290 179 V C 0.262 176.406 176.094 0.083 0.000 1.030 179 V CA -0.421 62.042 62.300 0.271 0.000 0.881 179 V CB 0.962 32.913 31.823 0.213 0.000 0.983 179 V HN 0.580 nan 8.190 nan 0.000 0.445 180 H N 4.038 122.877 119.070 -0.385 0.000 3.014 180 H HA 0.240 4.796 4.556 0.000 0.000 0.266 180 H C 0.973 176.060 175.328 -0.403 0.000 1.455 180 H CA -0.527 54.934 56.048 -0.978 0.000 1.402 180 H CB 0.744 29.692 29.762 -1.356 0.000 1.626 180 H HN 0.679 nan 8.280 nan 0.000 0.520 181 I N 5.500 126.024 120.570 -0.077 0.000 2.493 181 I HA -0.088 4.082 4.170 0.000 0.000 0.254 181 I C 0.104 176.324 176.117 0.173 0.000 1.160 181 I CA 0.655 62.006 61.300 0.086 0.000 1.445 181 I CB 0.018 38.095 38.000 0.127 0.000 1.086 181 I HN 0.561 nan 8.210 nan 0.000 0.433 182 W N -0.857 120.424 121.300 -0.032 0.000 3.074 182 W HA 0.629 5.289 4.660 0.000 0.000 0.332 182 W C -1.156 175.278 176.519 -0.141 0.000 1.253 182 W CA -0.754 56.564 57.345 -0.045 0.000 1.180 182 W CB 0.839 30.330 29.460 0.052 0.000 1.445 182 W HN -0.298 nan 8.180 nan 0.000 0.573 183 E N 0.491 120.900 120.200 0.349 0.000 2.335 183 E HA 0.221 4.571 4.350 0.000 0.000 0.280 183 E C 0.324 177.145 176.600 0.367 0.000 0.918 183 E CA -0.294 56.222 56.400 0.192 0.000 0.765 183 E CB 2.802 32.381 29.700 -0.202 0.000 1.218 183 E HN 0.439 nan 8.360 nan 0.000 0.425 184 S N 1.044 116.982 115.700 0.396 0.000 2.374 184 S HA -0.194 4.276 4.470 0.000 0.000 0.227 184 S C 1.498 176.187 174.600 0.148 0.000 1.037 184 S CA 1.943 60.310 58.200 0.278 0.000 1.024 184 S CB -0.161 63.196 63.200 0.262 0.000 0.861 184 S HN 0.573 nan 8.310 nan 0.000 0.456 185 S N 0.911 116.678 115.700 0.113 0.000 2.577 185 S HA 0.586 5.056 4.470 0.000 0.000 0.219 185 S C 0.460 175.090 174.600 0.050 0.000 0.962 185 S CA -0.150 58.092 58.200 0.071 0.000 0.921 185 S CB -0.127 63.111 63.200 0.063 0.000 0.789 185 S HN 0.495 nan 8.310 nan 0.000 0.497 186 A N 1.116 123.969 122.820 0.054 0.000 2.450 186 A HA 0.560 4.880 4.320 0.000 0.000 0.255 186 A C 1.171 178.772 177.584 0.028 0.000 1.096 186 A CA -0.510 51.545 52.037 0.031 0.000 0.778 186 A CB 0.337 19.354 19.000 0.029 0.000 1.031 186 A HN 0.235 nan 8.150 nan 0.000 0.494 187 V N 2.822 122.745 119.914 0.014 0.000 2.407 187 V HA -0.029 4.091 4.120 0.000 0.000 0.245 187 V C 0.557 176.649 176.094 -0.003 0.000 1.041 187 V CA 1.465 63.767 62.300 0.004 0.000 1.040 187 V CB -0.181 31.641 31.823 -0.002 0.000 0.671 187 V HN 0.616 nan 8.190 nan 0.000 0.455 188 V N -0.757 119.156 119.914 -0.001 0.000 2.808 188 V HA 0.856 4.976 4.120 0.000 0.000 0.308 188 V C -0.607 175.492 176.094 0.009 0.000 1.099 188 V CA -0.333 61.962 62.300 -0.009 0.000 0.920 188 V CB 1.605 33.413 31.823 -0.025 0.000 1.014 188 V HN 0.236 nan 8.190 nan 0.000 0.425 189 A N 3.091 125.928 122.820 0.028 0.000 2.449 189 A HA 1.030 5.351 4.320 0.000 0.000 0.302 189 A C -0.401 177.232 177.584 0.082 0.000 1.048 189 A CA -0.210 51.873 52.037 0.076 0.000 0.708 189 A CB 2.033 21.127 19.000 0.156 0.000 1.274 189 A HN 1.414 nan 8.150 nan 0.000 0.410 190 S N 0.170 115.926 115.700 0.093 0.000 2.588 190 S HA 0.891 5.361 4.470 0.000 0.000 0.269 190 S C -0.875 173.797 174.600 0.119 0.000 1.157 190 S CA -0.647 57.583 58.200 0.049 0.000 0.824 190 S CB 1.254 64.414 63.200 -0.067 0.000 1.126 190 S HN 1.935 nan 8.310 nan 0.000 0.464 191 F N -1.217 118.741 119.950 0.014 0.000 2.645 191 F HA 0.887 5.414 4.527 0.000 0.000 0.310 191 F C -1.052 174.643 175.800 -0.174 0.000 1.102 191 F CA -0.739 57.165 58.000 -0.160 0.000 0.952 191 F CB 1.490 40.455 39.000 -0.058 0.000 1.326 191 F HN 0.880 nan 8.300 nan 0.000 0.456 192 E N 1.682 121.831 120.200 -0.085 0.000 2.331 192 E HA 0.740 5.090 4.350 0.000 0.000 0.275 192 E C -2.079 174.436 176.600 -0.142 0.000 0.895 192 E CA -1.081 55.232 56.400 -0.145 0.000 0.753 192 E CB 2.343 31.952 29.700 -0.152 0.000 1.216 192 E HN 1.221 nan 8.360 nan 0.000 0.434 193 A N 2.535 125.275 122.820 -0.132 0.000 2.486 193 A HA 0.742 5.063 4.320 0.000 0.000 0.300 193 A C -1.099 176.468 177.584 -0.029 0.000 1.048 193 A CA -0.492 51.524 52.037 -0.035 0.000 0.696 193 A CB 2.118 20.962 19.000 -0.261 0.000 1.278 193 A HN 0.453 nan 8.150 nan 0.000 0.405 194 T N 1.726 116.401 114.554 0.202 0.000 2.933 194 T HA 0.748 5.098 4.350 0.000 0.000 0.305 194 T C -1.189 173.797 174.700 0.477 0.000 1.092 194 T CA -0.219 62.022 62.100 0.235 0.000 1.008 194 T CB 0.993 69.998 68.868 0.228 0.000 1.102 194 T HN 1.218 nan 8.240 nan 0.000 0.469 195 F N -0.771 119.344 119.950 0.276 0.000 2.628 195 F HA 0.717 5.244 4.527 0.000 0.000 0.309 195 F C -0.307 175.657 175.800 0.273 0.000 1.108 195 F CA -1.165 57.033 58.000 0.329 0.000 0.971 195 F CB 0.779 39.959 39.000 0.300 0.000 1.279 195 F HN 0.532 nan 8.300 nan 0.000 0.441 196 T N 0.930 115.692 114.554 0.347 0.000 2.867 196 T HA 0.804 5.154 4.350 0.000 0.000 0.282 196 T C -0.787 174.094 174.700 0.301 0.000 1.000 196 T CA -0.485 61.687 62.100 0.119 0.000 1.042 196 T CB 1.391 70.295 68.868 0.061 0.000 0.973 196 T HN 0.818 nan 8.240 nan 0.000 0.465 197 F N 0.941 120.996 119.950 0.174 0.000 2.664 197 F HA 0.899 5.426 4.527 0.000 0.000 0.329 197 F C -1.501 174.405 175.800 0.175 0.000 1.090 197 F CA -2.052 56.077 58.000 0.214 0.000 0.978 197 F CB 1.402 40.566 39.000 0.273 0.000 1.378 197 F HN 0.607 nan 8.300 nan 0.000 0.495 198 L N 2.498 123.964 121.223 0.406 0.000 2.555 198 L HA 0.567 4.908 4.340 0.000 0.000 0.264 198 L C -1.807 175.256 176.870 0.320 0.000 0.972 198 L CA -0.461 54.553 54.840 0.290 0.000 0.876 198 L CB 1.373 43.539 42.059 0.179 0.000 1.216 198 L HN 0.689 nan 8.230 nan 0.000 0.415 199 I N 5.830 126.628 120.570 0.380 0.000 2.359 199 I HA 0.395 4.565 4.170 0.000 0.000 0.284 199 I C -0.550 175.690 176.117 0.205 0.000 1.018 199 I CA -0.531 60.949 61.300 0.299 0.000 1.173 199 I CB 1.069 39.296 38.000 0.379 0.000 1.326 199 I HN 0.587 nan 8.210 nan 0.000 0.462 200 K N 3.900 124.387 120.400 0.145 0.000 2.463 200 K HA 0.589 4.909 4.320 0.000 0.000 0.255 200 K C -0.972 175.678 176.600 0.084 0.000 0.942 200 K CA -0.579 55.768 56.287 0.100 0.000 0.814 200 K CB 2.306 34.856 32.500 0.084 0.000 1.122 200 K HN 0.338 nan 8.250 nan 0.000 0.425 201 S N 3.011 118.752 115.700 0.069 0.000 2.475 201 S HA 0.385 4.855 4.470 0.000 0.000 0.298 201 S C -1.565 173.063 174.600 0.047 0.000 1.119 201 S CA -1.772 56.468 58.200 0.066 0.000 1.085 201 S CB 0.986 64.225 63.200 0.065 0.000 1.028 201 S HN 0.685 nan 8.310 nan 0.000 0.489 202 P HA 0.093 nan 4.420 nan 0.000 0.241 202 P C -0.403 176.917 177.300 0.033 0.000 1.191 202 P CA 0.441 63.565 63.100 0.040 0.000 0.771 202 P CB -0.054 31.673 31.700 0.045 0.000 0.929 203 D N -1.282 119.143 120.400 0.042 0.000 2.350 203 D HA 0.156 4.796 4.640 0.000 0.000 0.238 203 D C 0.124 176.367 176.300 -0.095 0.000 0.989 203 D CA -0.781 53.227 54.000 0.014 0.000 0.921 203 D CB 1.371 42.250 40.800 0.131 0.000 1.297 203 D HN -0.269 nan 8.370 nan 0.000 0.490 204 S N -0.532 115.032 115.700 -0.227 0.000 2.641 204 S HA -0.074 4.396 4.470 0.000 0.000 0.239 204 S C -0.012 174.124 174.600 -0.773 0.000 0.972 204 S CA 0.368 58.302 58.200 -0.443 0.000 0.954 204 S CB -0.479 62.431 63.200 -0.484 0.000 0.767 204 S HN 0.391 nan 8.310 nan 0.000 0.539 205 H N 0.673 119.616 119.070 -0.212 0.000 2.538 205 H HA 0.256 4.812 4.556 0.000 0.000 0.239 205 H C -2.991 172.290 175.328 -0.078 0.000 1.401 205 H CA -2.224 53.661 56.048 -0.271 0.000 1.499 205 H CB 0.382 29.690 29.762 -0.757 0.000 1.624 205 H HN 0.159 nan 8.280 nan 0.000 0.524 206 P HA 0.295 nan 4.420 nan 0.000 0.268 206 P C -0.356 177.090 177.300 0.242 0.000 1.205 206 P CA 0.062 63.250 63.100 0.146 0.000 0.771 206 P CB 1.502 33.256 31.700 0.090 0.000 0.858 207 A N 2.293 125.236 122.820 0.205 0.000 2.604 207 A HA 0.398 4.718 4.320 0.000 0.000 0.295 207 A C 0.007 177.650 177.584 0.098 0.000 1.067 207 A CA -0.492 51.649 52.037 0.173 0.000 0.683 207 A CB 0.964 19.987 19.000 0.039 0.000 1.281 207 A HN 0.468 nan 8.150 nan 0.000 0.407 208 D N -0.094 120.350 120.400 0.072 0.000 2.454 208 D HA 0.401 5.041 4.640 0.000 0.000 0.219 208 D C 0.744 177.114 176.300 0.116 0.000 1.081 208 D CA 1.491 55.547 54.000 0.094 0.000 0.867 208 D CB 1.331 42.153 40.800 0.036 0.000 1.054 208 D HN 1.255 nan 8.370 nan 0.000 0.500 209 G N 0.578 109.434 108.800 0.093 0.000 2.361 209 G HA2 0.182 4.142 3.960 0.000 0.000 0.305 209 G HA3 0.182 4.142 3.960 0.000 0.000 0.305 209 G C -1.728 173.190 174.900 0.030 0.000 1.367 209 G CA -0.892 44.260 45.100 0.087 0.000 0.951 209 G HN 0.012 nan 8.290 nan 0.000 0.615 210 I N 0.269 120.836 120.570 -0.006 0.000 2.646 210 I HA 0.777 4.947 4.170 0.000 0.000 0.299 210 I C 0.301 176.399 176.117 -0.033 0.000 1.036 210 I CA -0.978 60.292 61.300 -0.050 0.000 1.074 210 I CB 2.191 40.142 38.000 -0.082 0.000 1.258 210 I HN 1.127 nan 8.210 nan 0.000 0.430 211 A N 4.316 127.115 122.820 -0.036 0.000 2.520 211 A HA 0.658 4.979 4.320 0.000 0.000 0.298 211 A C -1.553 176.065 177.584 0.057 0.000 1.051 211 A CA -0.400 51.668 52.037 0.051 0.000 0.690 211 A CB 1.397 20.427 19.000 0.051 0.000 1.281 211 A HN 0.564 nan 8.150 nan 0.000 0.402 212 F N 2.936 122.901 119.950 0.025 0.000 2.399 212 F HA 0.810 5.337 4.527 0.000 0.000 0.334 212 F C -0.754 175.137 175.800 0.151 0.000 1.097 212 F CA -1.104 56.879 58.000 -0.028 0.000 1.076 212 F CB 0.869 39.956 39.000 0.145 0.000 1.162 212 F HN 0.641 nan 8.300 nan 0.000 0.495 213 F N 4.710 124.096 119.950 -0.940 0.000 2.631 213 F HA 0.753 5.280 4.527 0.000 0.000 0.308 213 F C -2.094 173.250 175.800 -0.760 0.000 1.097 213 F CA -1.592 56.023 58.000 -0.642 0.000 0.952 213 F CB 1.015 39.793 39.000 -0.370 0.000 1.307 213 F HN 0.304 nan 8.300 nan 0.000 0.450 214 I N 2.776 123.181 120.570 -0.275 0.000 2.433 214 I HA 0.669 4.839 4.170 0.000 0.000 0.292 214 I C -0.527 175.612 176.117 0.036 0.000 1.001 214 I CA -0.513 60.648 61.300 -0.232 0.000 1.119 214 I CB 2.118 40.027 38.000 -0.151 0.000 1.289 214 I HN 0.907 nan 8.210 nan 0.000 0.438 215 S N 4.139 119.869 115.700 0.051 0.000 2.671 215 S HA 0.483 4.954 4.470 0.000 0.000 0.277 215 S C -1.022 173.611 174.600 0.056 0.000 1.165 215 S CA -1.153 57.109 58.200 0.104 0.000 0.822 215 S CB 1.534 64.855 63.200 0.202 0.000 1.150 215 S HN 0.650 nan 8.310 nan 0.000 0.479 216 N N 0.497 119.226 118.700 0.048 0.000 2.479 216 N HA 0.110 4.850 4.740 0.000 0.000 0.257 216 N C 1.196 176.716 175.510 0.017 0.000 1.232 216 N CA -0.411 52.660 53.050 0.036 0.000 0.920 216 N CB 0.299 38.802 38.487 0.027 0.000 1.105 216 N HN 0.718 nan 8.380 nan 0.000 0.444 217 I N 0.463 121.036 120.570 0.006 0.000 2.181 217 I HA -0.362 3.809 4.170 0.000 0.000 0.247 217 I C 0.585 176.672 176.117 -0.051 0.000 1.081 217 I CA 1.971 63.255 61.300 -0.028 0.000 1.340 217 I CB -0.481 37.491 38.000 -0.047 0.000 1.036 217 I HN 0.638 nan 8.210 nan 0.000 0.417 218 D N -0.460 119.912 120.400 -0.045 0.000 2.561 218 D HA 0.070 4.710 4.640 0.000 0.000 0.232 218 D C 0.516 176.790 176.300 -0.043 0.000 1.198 218 D CA -0.149 53.818 54.000 -0.055 0.000 0.826 218 D CB -0.056 40.710 40.800 -0.057 0.000 0.992 218 D HN -0.043 nan 8.370 nan 0.000 0.490 219 S N -0.198 115.486 115.700 -0.026 0.000 2.560 219 S HA 0.366 4.836 4.470 0.000 0.000 0.284 219 S C -0.006 174.564 174.600 -0.049 0.000 1.327 219 S CA -0.208 57.972 58.200 -0.034 0.000 1.055 219 S CB 0.446 63.644 63.200 -0.003 0.000 0.868 219 S HN 0.250 nan 8.310 nan 0.000 0.506 220 S N 2.697 118.350 115.700 -0.078 0.000 2.599 220 S HA 0.519 4.990 4.470 0.000 0.000 0.287 220 S C -0.453 174.075 174.600 -0.121 0.000 1.105 220 S CA -0.748 57.403 58.200 -0.082 0.000 0.899 220 S CB 0.942 64.101 63.200 -0.068 0.000 1.100 220 S HN 0.713 nan 8.310 nan 0.000 0.482 221 I N 3.181 123.680 120.570 -0.118 0.000 2.662 221 I HA 0.114 4.284 4.170 0.000 0.000 0.285 221 I C -2.118 173.927 176.117 -0.119 0.000 1.161 221 I CA -1.241 59.972 61.300 -0.144 0.000 1.415 221 I CB -0.001 37.930 38.000 -0.115 0.000 1.385 221 I HN 0.314 nan 8.210 nan 0.000 0.552 222 P HA 0.043 nan 4.420 nan 0.000 0.270 222 P C -0.712 176.547 177.300 -0.068 0.000 1.223 222 P CA -0.312 62.734 63.100 -0.090 0.000 0.785 222 P CB 0.457 32.103 31.700 -0.090 0.000 0.923 223 S N 0.871 116.541 115.700 -0.049 0.000 2.516 223 S HA 0.387 4.857 4.470 0.000 0.000 0.282 223 S C 1.319 175.898 174.600 -0.034 0.000 1.286 223 S CA 0.132 58.308 58.200 -0.040 0.000 1.066 223 S CB -0.302 62.879 63.200 -0.032 0.000 0.884 223 S HN 0.972 nan 8.310 nan 0.000 0.491 224 G N 2.349 111.127 108.800 -0.036 0.000 2.155 224 G HA2 -0.328 3.633 3.960 0.000 0.000 0.257 224 G HA3 -0.328 3.633 3.960 0.000 0.000 0.257 224 G C 0.493 175.376 174.900 -0.029 0.000 0.983 224 G CA 0.191 45.272 45.100 -0.030 0.000 0.676 224 G HN 1.394 nan 8.290 nan 0.000 0.528 225 S N 0.338 116.013 115.700 -0.040 0.000 2.859 225 S HA 0.399 4.869 4.470 0.000 0.000 0.245 225 S C 1.122 175.697 174.600 -0.041 0.000 1.008 225 S CA 0.723 58.901 58.200 -0.037 0.000 1.089 225 S CB -0.312 62.846 63.200 -0.070 0.000 0.798 225 S HN 1.281 nan 8.310 nan 0.000 0.477 226 T N -1.706 112.824 114.554 -0.039 0.000 2.732 226 T HA 0.621 4.971 4.350 0.000 0.000 0.287 226 T C 1.399 176.078 174.700 -0.035 0.000 0.993 226 T CA -0.140 61.934 62.100 -0.043 0.000 0.966 226 T CB 0.038 68.878 68.868 -0.047 0.000 1.047 226 T HN 0.924 nan 8.240 nan 0.000 0.527 227 G N 2.146 110.920 108.800 -0.044 0.000 2.672 227 G HA2 -0.457 3.503 3.960 0.000 0.000 0.324 227 G HA3 -0.457 3.503 3.960 0.000 0.000 0.324 227 G C 0.965 175.856 174.900 -0.015 0.000 1.286 227 G CA 1.472 46.541 45.100 -0.051 0.000 1.004 227 G HN 1.276 nan 8.290 nan 0.000 0.548 228 R N 0.288 120.787 120.500 -0.003 0.000 2.204 228 R HA 0.002 4.342 4.340 0.000 0.000 0.253 228 R C 2.432 178.775 176.300 0.071 0.000 1.172 228 R CA 2.403 58.533 56.100 0.051 0.000 0.994 228 R CB -0.652 29.683 30.300 0.058 0.000 0.874 228 R HN 0.499 nan 8.270 nan 0.000 0.462 229 L N 0.978 122.236 121.223 0.057 0.000 2.591 229 L HA 0.224 4.564 4.340 0.000 0.000 0.228 229 L C 0.430 177.344 176.870 0.074 0.000 1.133 229 L CA -0.060 54.841 54.840 0.103 0.000 0.880 229 L CB -0.219 41.888 42.059 0.080 0.000 1.033 229 L HN 0.199 nan 8.230 nan 0.000 0.450 230 L N 0.597 121.834 121.223 0.023 0.000 3.970 230 L HA -0.321 4.019 4.340 0.000 0.000 0.425 230 L C 1.231 178.029 176.870 -0.120 0.000 1.162 230 L CA 0.465 55.289 54.840 -0.027 0.000 0.968 230 L CB -2.472 39.595 42.059 0.013 0.000 1.896 230 L HN 0.555 nan 8.230 nan 0.000 1.006 231 G N -1.328 107.392 108.800 -0.133 0.000 2.153 231 G HA2 -0.325 3.635 3.960 0.000 0.000 0.252 231 G HA3 -0.325 3.635 3.960 0.000 0.000 0.252 231 G C 0.621 175.308 174.900 -0.354 0.000 0.994 231 G CA 0.612 45.592 45.100 -0.201 0.000 0.698 231 G HN 0.461 nan 8.290 nan 0.000 0.521 232 L N -2.386 118.579 121.223 -0.431 0.000 2.624 232 L HA 0.484 4.824 4.340 0.000 0.000 0.222 232 L C 0.823 177.190 176.870 -0.839 0.000 1.046 232 L CA -0.089 54.277 54.840 -0.789 0.000 0.872 232 L CB 0.139 41.494 42.059 -1.174 0.000 1.190 232 L HN 0.090 nan 8.230 nan 0.000 0.487 233 F N 0.974 120.843 119.950 -0.136 0.000 2.425 233 F HA 0.358 4.886 4.527 0.000 0.000 0.331 233 F C -1.396 174.358 175.800 -0.077 0.000 1.085 233 F CA -2.313 55.631 58.000 -0.094 0.000 1.028 233 F CB 0.344 39.303 39.000 -0.068 0.000 1.177 233 F HN -0.266 nan 8.300 nan 0.000 0.487 234 P HA -0.030 nan 4.420 nan 0.000 0.219 234 P C -0.453 176.876 177.300 0.048 0.000 1.154 234 P CA 1.153 64.279 63.100 0.042 0.000 0.826 234 P CB 0.276 31.992 31.700 0.027 0.000 0.795 235 D N -0.604 119.837 120.400 0.070 0.000 2.758 235 D HA 0.501 5.141 4.640 0.000 0.000 0.262 235 D C -0.618 175.701 176.300 0.033 0.000 1.113 235 D CA -1.164 52.858 54.000 0.036 0.000 1.114 235 D CB -0.005 40.804 40.800 0.016 0.000 1.363 235 D HN -0.045 nan 8.370 nan 0.000 0.617 236 A N -0.157 122.658 122.820 -0.008 0.000 3.105 236 A HA 0.313 4.633 4.320 0.000 0.000 0.297 236 A C -0.400 177.140 177.584 -0.074 0.000 0.977 236 A CA -0.648 51.361 52.037 -0.047 0.000 1.020 236 A CB -0.870 18.117 19.000 -0.023 0.000 1.098 236 A HN 0.397 nan 8.150 nan 0.000 0.497 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667