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 2cy6_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 D N 0.957 121.349 120.400 -0.013 0.000 2.362 2 D HA 0.412 5.044 4.640 -0.012 0.000 0.238 2 D C 0.071 176.377 176.300 0.009 0.000 1.212 2 D CA 0.914 54.901 54.000 -0.021 0.000 0.902 2 D CB 0.492 41.244 40.800 -0.080 0.000 1.180 2 D HN 0.400 nan 8.370 nan 0.000 0.445 3 T N 1.673 116.242 114.554 0.026 0.000 2.767 3 T HA 0.447 4.789 4.350 -0.012 0.000 0.284 3 T C -0.039 174.684 174.700 0.038 0.000 0.973 3 T CA -0.567 61.569 62.100 0.061 0.000 0.996 3 T CB 0.558 69.477 68.868 0.085 0.000 0.927 3 T HN 0.101 nan 8.240 nan 0.000 0.456 4 I N 3.835 124.438 120.570 0.055 0.000 2.466 4 I HA 0.429 4.591 4.170 -0.012 0.000 0.289 4 I C -0.427 175.767 176.117 0.128 0.000 1.026 4 I CA -0.886 60.417 61.300 0.006 0.000 1.078 4 I CB 1.804 39.602 38.000 -0.336 0.000 1.249 4 I HN 0.300 nan 8.210 nan 0.000 0.429 5 V N 5.234 125.210 119.914 0.103 0.000 2.417 5 V HA 0.857 4.969 4.120 -0.012 0.000 0.291 5 V C 0.152 176.318 176.094 0.120 0.000 1.024 5 V CA -0.375 62.008 62.300 0.138 0.000 0.861 5 V CB 1.715 33.614 31.823 0.127 0.000 0.985 5 V HN 0.925 nan 8.190 nan 0.000 0.436 6 A N 4.369 127.292 122.820 0.172 0.000 2.556 6 A HA 0.895 5.208 4.320 -0.012 0.000 0.294 6 A C -1.353 176.364 177.584 0.223 0.000 1.091 6 A CA -0.582 51.556 52.037 0.168 0.000 0.704 6 A CB 2.195 21.275 19.000 0.134 0.000 1.300 6 A HN 0.570 nan 8.150 nan 0.000 0.406 7 V N 2.281 122.361 119.914 0.277 0.000 2.357 7 V HA 0.382 4.494 4.120 -0.012 0.000 0.284 7 V C -0.245 175.958 176.094 0.182 0.000 1.018 7 V CA -0.351 62.101 62.300 0.254 0.000 0.841 7 V CB 1.190 33.214 31.823 0.336 0.000 0.991 7 V HN 0.975 nan 8.190 nan 0.000 0.437 8 E N 5.501 125.764 120.200 0.104 0.000 2.191 8 E HA 0.647 4.990 4.350 -0.012 0.000 0.278 8 E C -1.428 175.130 176.600 -0.071 0.000 0.972 8 E CA -0.956 55.468 56.400 0.040 0.000 0.804 8 E CB 1.833 31.569 29.700 0.060 0.000 1.110 8 E HN 0.376 nan 8.360 nan 0.000 0.394 9 L N 3.104 124.240 121.223 -0.145 0.000 2.321 9 L HA 0.238 4.571 4.340 -0.012 0.000 0.272 9 L C -0.544 176.321 176.870 -0.007 0.000 1.050 9 L CA -0.260 54.370 54.840 -0.350 0.000 0.893 9 L CB 0.572 42.252 42.059 -0.632 0.000 1.272 9 L HN 0.589 nan 8.230 nan 0.000 0.435 10 D N 0.859 121.245 120.400 -0.024 0.000 2.412 10 D HA 0.165 4.797 4.640 -0.012 0.000 0.224 10 D C 1.173 177.515 176.300 0.070 0.000 1.093 10 D CA -0.113 53.835 54.000 -0.087 0.000 0.850 10 D CB 1.353 41.892 40.800 -0.434 0.000 1.046 10 D HN 0.554 nan 8.370 nan 0.000 0.507 11 T N 0.958 115.649 114.554 0.228 0.000 3.067 11 T HA 0.029 4.371 4.350 -0.012 0.000 0.257 11 T C 0.643 175.524 174.700 0.303 0.000 1.105 11 T CA 0.222 62.472 62.100 0.251 0.000 1.104 11 T CB -0.119 68.892 68.868 0.239 0.000 0.925 11 T HN 0.381 nan 8.240 nan 0.000 0.498 12 Y N 2.526 122.873 120.300 0.079 0.000 2.326 12 Y HA 0.479 5.022 4.550 -0.012 0.000 0.331 12 Y C -3.059 172.847 175.900 0.010 0.000 0.962 12 Y CA -3.084 54.985 58.100 -0.052 0.000 1.167 12 Y CB 1.966 40.352 38.460 -0.124 0.000 1.148 12 Y HN -0.064 nan 8.280 nan 0.000 0.463 13 P HA 0.163 nan 4.420 nan 0.000 0.276 13 P C -1.482 175.751 177.300 -0.111 0.000 1.264 13 P CA 0.088 63.130 63.100 -0.097 0.000 0.769 13 P CB 0.347 31.932 31.700 -0.191 0.000 0.840 14 N N 1.168 119.915 118.700 0.080 0.000 2.936 14 N HA 0.113 4.845 4.740 -0.012 0.000 0.243 14 N C 0.935 176.451 175.510 0.010 0.000 1.149 14 N CA -0.348 52.765 53.050 0.105 0.000 0.914 14 N CB 0.269 38.850 38.487 0.157 0.000 1.179 14 N HN 0.301 nan 8.380 nan 0.000 0.502 15 T N -2.932 111.599 114.554 -0.038 0.000 3.072 15 T HA -0.155 4.187 4.350 -0.012 0.000 0.266 15 T C 1.138 175.810 174.700 -0.047 0.000 1.127 15 T CA 0.775 62.832 62.100 -0.071 0.000 1.107 15 T CB -0.128 68.683 68.868 -0.094 0.000 0.910 15 T HN 0.394 nan 8.240 nan 0.000 0.513 16 D N 2.126 122.514 120.400 -0.020 0.000 2.349 16 D HA 0.004 4.637 4.640 -0.012 0.000 0.215 16 D C 1.428 177.715 176.300 -0.021 0.000 1.016 16 D CA -0.121 53.868 54.000 -0.017 0.000 0.870 16 D CB -0.630 40.167 40.800 -0.005 0.000 0.917 16 D HN 0.735 nan 8.370 nan 0.000 0.524 17 I N -4.534 116.024 120.570 -0.020 0.000 3.889 17 I HA 0.622 4.785 4.170 -0.012 0.000 0.332 17 I C 1.161 177.246 176.117 -0.053 0.000 1.493 17 I CA -0.185 61.096 61.300 -0.033 0.000 1.158 17 I CB 0.318 38.304 38.000 -0.023 0.000 1.117 17 I HN 0.014 nan 8.210 nan 0.000 0.411 18 G N 0.591 109.352 108.800 -0.065 0.000 2.175 18 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.244 18 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.244 18 G C -0.162 174.655 174.900 -0.138 0.000 0.982 18 G CA 0.107 45.152 45.100 -0.092 0.000 0.641 18 G HN 0.499 nan 8.290 nan 0.000 0.527 19 D N 2.020 122.338 120.400 -0.137 0.000 2.449 19 D HA 0.360 4.992 4.640 -0.012 0.000 0.236 19 D C -1.156 174.918 176.300 -0.377 0.000 1.149 19 D CA -0.375 53.461 54.000 -0.272 0.000 0.878 19 D CB 0.939 41.673 40.800 -0.109 0.000 1.198 19 D HN 0.284 nan 8.370 nan 0.000 0.446 20 P HA 0.064 nan 4.420 nan 0.000 0.275 20 P C -0.238 176.654 177.300 -0.679 0.000 1.266 20 P CA -0.374 62.321 63.100 -0.676 0.000 0.793 20 P CB 0.440 31.576 31.700 -0.940 0.000 1.074 21 S N -0.661 114.633 115.700 -0.677 0.000 2.704 21 S HA 0.345 4.808 4.470 -0.012 0.000 0.241 21 S C -0.459 174.024 174.600 -0.196 0.000 1.264 21 S CA -0.484 57.519 58.200 -0.329 0.000 1.236 21 S CB -1.521 61.587 63.200 -0.153 0.000 0.928 21 S HN 0.441 nan 8.310 nan 0.000 0.492 22 Y N -4.213 116.126 120.300 0.064 0.000 2.624 22 Y HA 0.722 5.265 4.550 -0.012 0.000 0.334 22 Y C -3.503 172.563 175.900 0.276 0.000 1.155 22 Y CA -3.213 54.956 58.100 0.115 0.000 1.046 22 Y CB -0.280 38.232 38.460 0.086 0.000 1.316 22 Y HN -0.094 nan 8.280 nan 0.000 0.457 23 P HA 0.126 nan 4.420 nan 0.000 0.266 23 P C -0.808 176.833 177.300 0.568 0.000 1.193 23 P CA 0.932 64.245 63.100 0.355 0.000 0.770 23 P CB 0.197 31.964 31.700 0.112 0.000 0.836 24 H N 0.788 120.181 119.070 0.538 0.000 3.037 24 H HA 0.494 5.042 4.556 -0.013 0.000 0.336 24 H C -0.930 174.626 175.328 0.379 0.000 1.323 24 H CA -1.096 55.247 56.048 0.491 0.000 1.159 24 H CB 0.439 30.413 29.762 0.354 0.000 1.882 24 H HN 0.281 nan 8.280 nan 0.000 0.535 25 I N -0.401 120.326 120.570 0.262 0.000 2.525 25 I HA 0.867 5.029 4.170 -0.012 0.000 0.301 25 I C 0.005 176.224 176.117 0.170 0.000 0.992 25 I CA -0.808 60.510 61.300 0.031 0.000 1.162 25 I CB 2.097 40.005 38.000 -0.155 0.000 1.332 25 I HN 0.762 nan 8.210 nan 0.000 0.458 26 G N 5.033 113.909 108.800 0.127 0.000 2.696 26 G HA2 0.682 4.635 3.960 -0.012 0.000 0.295 26 G HA3 0.682 4.635 3.960 -0.012 0.000 0.295 26 G C -1.415 173.550 174.900 0.110 0.000 1.398 26 G CA -0.798 44.393 45.100 0.152 0.000 0.920 26 G HN 0.619 nan 8.290 nan 0.000 0.492 27 I N 1.519 122.135 120.570 0.077 0.000 2.321 27 I HA 0.277 4.440 4.170 -0.012 0.000 0.291 27 I C -0.986 175.138 176.117 0.011 0.000 0.998 27 I CA -0.627 60.722 61.300 0.081 0.000 1.227 27 I CB 1.780 39.849 38.000 0.115 0.000 1.368 27 I HN 0.190 nan 8.210 nan 0.000 0.466 28 D N 7.831 128.281 120.400 0.083 0.000 2.344 28 D HA 0.419 5.051 4.640 -0.012 0.000 0.239 28 D C -0.421 175.956 176.300 0.128 0.000 1.064 28 D CA -0.170 53.877 54.000 0.079 0.000 0.829 28 D CB 2.032 42.944 40.800 0.187 0.000 1.129 28 D HN 0.151 nan 8.370 nan 0.000 0.506 29 I N 2.402 123.012 120.570 0.067 0.000 2.405 29 I HA 0.160 4.322 4.170 -0.012 0.000 0.280 29 I C 0.753 176.933 176.117 0.106 0.000 1.027 29 I CA -0.511 60.860 61.300 0.119 0.000 1.161 29 I CB 0.635 38.713 38.000 0.129 0.000 1.300 29 I HN 0.440 nan 8.210 nan 0.000 0.463 30 K N 1.795 122.322 120.400 0.211 0.000 3.274 30 K HA -0.185 4.127 4.320 -0.012 0.000 0.300 30 K C 0.192 176.812 176.600 0.032 0.000 1.230 30 K CA 0.867 57.291 56.287 0.229 0.000 0.884 30 K CB -1.012 31.569 32.500 0.134 0.000 1.242 30 K HN 0.656 nan 8.250 nan 0.000 0.467 31 S N -0.788 114.734 115.700 -0.296 0.000 2.543 31 S HA 0.300 4.762 4.470 -0.012 0.000 0.274 31 S C 0.172 174.123 174.600 -1.081 0.000 1.149 31 S CA -0.324 57.426 58.200 -0.750 0.000 0.866 31 S CB 2.302 65.301 63.200 -0.334 0.000 1.111 31 S HN 0.077 nan 8.310 nan 0.000 0.457 32 V N 3.849 123.011 119.914 -1.254 0.000 3.141 32 V HA 0.207 4.320 4.120 -0.012 0.000 0.265 32 V C 0.899 176.845 176.094 -0.245 0.000 1.126 32 V CA 1.218 63.164 62.300 -0.590 0.000 1.141 32 V CB -0.551 31.093 31.823 -0.297 0.000 0.743 32 V HN 0.704 nan 8.190 nan 0.000 0.492 33 R N 1.433 121.775 120.500 -0.263 0.000 2.308 33 R HA 0.269 4.601 4.340 -0.012 0.000 0.325 33 R C 0.411 176.626 176.300 -0.143 0.000 1.161 33 R CA -0.067 55.940 56.100 -0.156 0.000 1.022 33 R CB 0.478 30.691 30.300 -0.144 0.000 1.091 33 R HN 0.319 nan 8.270 nan 0.000 0.497 34 S N 2.868 118.513 115.700 -0.092 0.000 2.558 34 S HA -0.020 4.442 4.470 -0.012 0.000 0.293 34 S C 1.218 175.722 174.600 -0.160 0.000 1.292 34 S CA -0.204 57.944 58.200 -0.087 0.000 1.063 34 S CB 0.693 63.893 63.200 0.000 0.000 0.831 34 S HN 0.447 nan 8.310 nan 0.000 0.499 35 K N 1.506 121.733 120.400 -0.287 0.000 2.217 35 K HA 0.081 4.394 4.320 -0.012 0.000 0.202 35 K C 0.527 176.906 176.600 -0.368 0.000 1.051 35 K CA 1.000 56.997 56.287 -0.483 0.000 0.952 35 K CB -0.066 31.729 32.500 -1.175 0.000 0.736 35 K HN 0.506 nan 8.250 nan 0.000 0.453 36 K N 0.096 120.357 120.400 -0.232 0.000 2.546 36 K HA 0.184 4.497 4.320 -0.012 0.000 0.264 36 K C -1.404 175.212 176.600 0.027 0.000 0.937 36 K CA -0.364 55.896 56.287 -0.045 0.000 0.833 36 K CB 1.827 34.361 32.500 0.057 0.000 1.378 36 K HN 0.021 nan 8.250 nan 0.000 0.432 37 T N -0.519 114.079 114.554 0.074 0.000 2.883 37 T HA 0.910 5.253 4.350 -0.012 0.000 0.296 37 T C -1.199 173.608 174.700 0.179 0.000 1.117 37 T CA -0.903 61.285 62.100 0.147 0.000 1.006 37 T CB 1.813 70.746 68.868 0.109 0.000 1.191 37 T HN 0.629 nan 8.240 nan 0.000 0.508 38 A N 1.192 124.159 122.820 0.246 0.000 2.486 38 A HA 0.749 5.062 4.320 -0.012 0.000 0.300 38 A C -0.356 177.442 177.584 0.357 0.000 1.048 38 A CA -1.054 51.127 52.037 0.239 0.000 0.696 38 A CB 1.510 20.611 19.000 0.168 0.000 1.278 38 A HN 1.098 nan 8.150 nan 0.000 0.405 39 K N 0.666 121.238 120.400 0.287 0.000 2.489 39 K HA 0.164 4.477 4.320 -0.012 0.000 0.278 39 K C -1.075 175.724 176.600 0.332 0.000 1.000 39 K CA 0.495 56.907 56.287 0.208 0.000 1.012 39 K CB 0.358 32.651 32.500 -0.345 0.000 0.903 39 K HN 0.654 nan 8.250 nan 0.000 0.485 40 W N 5.147 126.548 121.300 0.168 0.000 2.900 40 W HA 0.286 4.939 4.660 -0.012 0.000 0.336 40 W C -1.480 175.127 176.519 0.146 0.000 1.064 40 W CA -1.199 56.236 57.345 0.150 0.000 1.237 40 W CB 0.932 30.487 29.460 0.158 0.000 1.391 40 W HN 0.583 nan 8.180 nan 0.000 0.468 41 N N 6.545 125.136 118.700 -0.181 0.000 2.645 41 N HA 0.130 4.862 4.740 -0.012 0.000 0.233 41 N C -0.258 174.866 175.510 -0.643 0.000 1.058 41 N CA -0.237 52.616 53.050 -0.329 0.000 0.942 41 N CB 0.358 38.776 38.487 -0.116 0.000 1.210 41 N HN 0.470 nan 8.380 nan 0.000 0.512 42 M N 2.503 121.453 119.600 -1.084 0.000 2.269 42 M HA 0.043 4.515 4.480 -0.012 0.000 0.350 42 M C -0.677 175.362 176.300 -0.435 0.000 1.429 42 M CA 0.555 55.298 55.300 -0.928 0.000 1.063 42 M CB -0.120 31.879 32.600 -1.001 0.000 1.841 42 M HN 0.485 nan 8.290 nan 0.000 0.455 43 Q N 4.506 123.990 119.800 -0.527 0.000 2.430 43 Q HA 0.255 4.587 4.340 -0.012 0.000 0.245 43 Q C -0.538 175.262 176.000 -0.333 0.000 1.021 43 Q CA -0.275 55.175 55.803 -0.589 0.000 0.867 43 Q CB 0.458 28.582 28.738 -1.023 0.000 1.210 43 Q HN 0.664 nan 8.270 nan 0.000 0.487 44 N N 1.000 119.590 118.700 -0.184 0.000 2.411 44 N HA 0.017 4.749 4.740 -0.012 0.000 0.261 44 N C 0.941 176.424 175.510 -0.045 0.000 1.248 44 N CA 0.982 53.989 53.050 -0.071 0.000 0.885 44 N CB 0.264 38.712 38.487 -0.066 0.000 1.062 44 N HN 0.854 nan 8.380 nan 0.000 0.471 45 G N 1.733 110.548 108.800 0.024 0.000 2.184 45 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.264 45 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.264 45 G C -0.129 174.789 174.900 0.030 0.000 0.975 45 G CA 0.235 45.355 45.100 0.033 0.000 0.642 45 G HN 0.499 nan 8.290 nan 0.000 0.536 46 K N 0.171 120.575 120.400 0.007 0.000 2.095 46 K HA 0.636 4.948 4.320 -0.012 0.000 0.252 46 K C 0.375 177.082 176.600 0.177 0.000 0.977 46 K CA -0.753 55.554 56.287 0.034 0.000 0.900 46 K CB 1.991 34.419 32.500 -0.120 0.000 1.060 46 K HN 0.089 nan 8.250 nan 0.000 0.449 47 V N 1.537 121.528 119.914 0.127 0.000 2.461 47 V HA 0.321 4.433 4.120 -0.012 0.000 0.275 47 V C 0.824 176.850 176.094 -0.113 0.000 1.047 47 V CA -0.408 61.889 62.300 -0.005 0.000 0.955 47 V CB 0.979 32.795 31.823 -0.011 0.000 0.988 47 V HN 0.855 nan 8.190 nan 0.000 0.471 48 G N 3.191 111.525 108.800 -0.777 0.000 2.471 48 G HA2 0.674 4.626 3.960 -0.012 0.000 0.332 48 G HA3 0.674 4.626 3.960 -0.012 0.000 0.332 48 G C -0.657 173.546 174.900 -1.162 0.000 1.176 48 G CA -0.449 43.834 45.100 -1.360 0.000 0.949 48 G HN 0.586 nan 8.290 nan 0.000 0.488 49 T N -0.009 114.169 114.554 -0.627 0.000 2.848 49 T HA 0.654 4.997 4.350 -0.012 0.000 0.285 49 T C -0.247 174.261 174.700 -0.320 0.000 0.995 49 T CA -0.160 61.708 62.100 -0.387 0.000 0.970 49 T CB 1.706 70.406 68.868 -0.281 0.000 0.976 49 T HN 0.906 nan 8.240 nan 0.000 0.441 50 A N 3.168 125.652 122.820 -0.560 0.000 2.318 50 A HA 0.701 5.014 4.320 -0.012 0.000 0.324 50 A C -0.657 176.523 177.584 -0.674 0.000 1.170 50 A CA -0.766 50.882 52.037 -0.648 0.000 0.810 50 A CB 0.615 18.945 19.000 -1.117 0.000 1.198 50 A HN 0.920 nan 8.150 nan 0.000 0.484 51 H N 2.042 121.000 119.070 -0.187 0.000 2.466 51 H HA 0.541 5.089 4.556 -0.012 0.000 0.338 51 H C -1.269 174.026 175.328 -0.054 0.000 1.091 51 H CA -0.256 55.730 56.048 -0.102 0.000 1.207 51 H CB 1.659 31.376 29.762 -0.075 0.000 1.466 51 H HN 0.493 nan 8.280 nan 0.000 0.493 52 I N 4.116 124.737 120.570 0.085 0.000 2.465 52 I HA 0.323 4.486 4.170 -0.012 0.000 0.291 52 I C -0.287 175.897 176.117 0.111 0.000 1.014 52 I CA -0.225 61.150 61.300 0.125 0.000 1.093 52 I CB 1.884 39.977 38.000 0.155 0.000 1.267 52 I HN 0.384 nan 8.210 nan 0.000 0.431 53 I N 6.177 126.797 120.570 0.084 0.000 2.534 53 I HA 0.406 4.568 4.170 -0.012 0.000 0.288 53 I C -1.482 174.583 176.117 -0.086 0.000 1.077 53 I CA -0.732 60.547 61.300 -0.036 0.000 1.051 53 I CB 2.034 40.002 38.000 -0.054 0.000 1.234 53 I HN 0.480 nan 8.210 nan 0.000 0.425 54 Y N 6.417 126.402 120.300 -0.524 0.000 2.492 54 Y HA 0.589 5.134 4.550 -0.009 0.000 0.346 54 Y C -1.190 174.430 175.900 -0.468 0.000 0.997 54 Y CA -0.676 57.077 58.100 -0.578 0.000 1.025 54 Y CB 1.792 39.655 38.460 -0.994 0.000 1.263 54 Y HN 0.743 nan 8.280 nan 0.000 0.454 55 N N 0.303 118.373 118.700 -1.050 0.000 2.262 55 N HA 0.289 5.021 4.740 -0.012 0.000 0.295 55 N C -0.391 174.518 175.510 -1.002 0.000 1.161 55 N CA -0.328 52.223 53.050 -0.832 0.000 0.767 55 N CB 1.873 40.116 38.487 -0.408 0.000 1.499 55 N HN 0.425 nan 8.380 nan 0.000 0.476 56 S N -0.361 115.063 115.700 -0.459 0.000 2.595 56 S HA -0.049 4.414 4.470 -0.012 0.000 0.235 56 S C 1.024 175.516 174.600 -0.180 0.000 0.974 56 S CA 0.576 58.657 58.200 -0.198 0.000 0.942 56 S CB -0.569 62.638 63.200 0.011 0.000 0.766 56 S HN 0.399 nan 8.310 nan 0.000 0.536 57 V N 1.457 121.237 119.914 -0.224 0.000 2.391 57 V HA 0.229 4.342 4.120 -0.012 0.000 0.237 57 V C 2.816 178.815 176.094 -0.158 0.000 1.046 57 V CA 1.376 63.584 62.300 -0.153 0.000 1.053 57 V CB -1.481 30.263 31.823 -0.133 0.000 0.704 57 V HN 0.563 nan 8.190 nan 0.000 0.475 58 G N -1.157 107.522 108.800 -0.201 0.000 2.484 58 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.218 58 G HA3 -0.129 3.824 3.960 -0.012 0.000 0.218 58 G C 0.783 175.582 174.900 -0.169 0.000 1.130 58 G CA 0.377 45.375 45.100 -0.169 0.000 0.784 58 G HN 0.534 nan 8.290 nan 0.000 0.543 59 K N -0.766 119.480 120.400 -0.257 0.000 3.244 59 K HA -0.195 4.118 4.320 -0.012 0.000 0.270 59 K C 0.070 176.659 176.600 -0.018 0.000 1.016 59 K CA 0.499 56.706 56.287 -0.133 0.000 0.754 59 K CB -0.844 31.637 32.500 -0.033 0.000 1.326 59 K HN 0.489 nan 8.250 nan 0.000 0.465 60 R N 1.545 121.994 120.500 -0.085 0.000 2.500 60 R HA 0.249 4.581 4.340 -0.012 0.000 0.299 60 R C -1.232 175.160 176.300 0.154 0.000 1.038 60 R CA -0.875 55.245 56.100 0.033 0.000 0.903 60 R CB 0.858 31.139 30.300 -0.032 0.000 1.177 60 R HN 0.118 nan 8.270 nan 0.000 0.455 61 L N 3.300 124.721 121.223 0.330 0.000 2.313 61 L HA 0.368 4.700 4.340 -0.012 0.000 0.282 61 L C -1.014 175.993 176.870 0.228 0.000 1.092 61 L CA 0.759 55.813 54.840 0.356 0.000 0.831 61 L CB 1.395 43.673 42.059 0.365 0.000 1.159 61 L HN 0.550 nan 8.230 nan 0.000 0.442 62 S N 3.560 119.361 115.700 0.167 0.000 2.536 62 S HA 0.958 5.420 4.470 -0.012 0.000 0.298 62 S C -0.814 173.860 174.600 0.123 0.000 1.083 62 S CA -0.369 57.903 58.200 0.119 0.000 0.995 62 S CB 1.834 65.067 63.200 0.055 0.000 1.058 62 S HN 0.931 nan 8.310 nan 0.000 0.488 63 A N 1.640 124.521 122.820 0.102 0.000 2.520 63 A HA 0.832 5.144 4.320 -0.012 0.000 0.298 63 A C -1.169 176.438 177.584 0.039 0.000 1.051 63 A CA -0.775 51.309 52.037 0.077 0.000 0.690 63 A CB 1.181 20.233 19.000 0.086 0.000 1.281 63 A HN 0.886 nan 8.150 nan 0.000 0.402 64 V N -0.350 119.580 119.914 0.027 0.000 2.789 64 V HA 0.861 4.973 4.120 -0.012 0.000 0.311 64 V C -0.618 175.452 176.094 -0.039 0.000 1.073 64 V CA -0.857 61.451 62.300 0.013 0.000 0.921 64 V CB 1.408 33.262 31.823 0.052 0.000 1.009 64 V HN 0.774 nan 8.190 nan 0.000 0.426 65 V N 2.861 122.719 119.914 -0.094 0.000 2.531 65 V HA 0.845 4.958 4.120 -0.012 0.000 0.301 65 V C 0.022 176.099 176.094 -0.028 0.000 1.034 65 V CA 0.005 62.206 62.300 -0.166 0.000 0.865 65 V CB 1.825 33.352 31.823 -0.492 0.000 0.995 65 V HN 1.258 nan 8.190 nan 0.000 0.424 66 S N 3.791 119.454 115.700 -0.061 0.000 2.627 66 S HA 0.883 5.346 4.470 -0.012 0.000 0.283 66 S C -1.555 172.920 174.600 -0.209 0.000 1.127 66 S CA -0.756 57.442 58.200 -0.003 0.000 0.863 66 S CB 2.126 65.355 63.200 0.048 0.000 1.121 66 S HN 0.407 nan 8.310 nan 0.000 0.479 67 Y N 0.007 120.376 120.300 0.115 0.000 2.570 67 Y HA 0.509 5.051 4.550 -0.012 0.000 0.345 67 Y C -1.990 173.933 175.900 0.038 0.000 1.014 67 Y CA -2.117 56.018 58.100 0.059 0.000 1.063 67 Y CB 1.620 40.128 38.460 0.079 0.000 1.272 67 Y HN 0.424 nan 8.280 nan 0.000 0.477 68 P HA -0.170 nan 4.420 nan 0.000 0.218 68 P C 0.660 178.016 177.300 0.095 0.000 1.146 68 P CA 2.061 65.227 63.100 0.110 0.000 0.813 68 P CB 0.074 31.827 31.700 0.088 0.000 0.778 69 N N -1.653 117.112 118.700 0.108 0.000 2.512 69 N HA -0.036 4.696 4.740 -0.012 0.000 0.183 69 N C 1.293 176.848 175.510 0.076 0.000 1.073 69 N CA 0.942 54.035 53.050 0.072 0.000 0.911 69 N CB -0.363 38.152 38.487 0.047 0.000 0.964 69 N HN 0.138 nan 8.380 nan 0.000 0.447 70 G N 0.153 109.016 108.800 0.105 0.000 2.231 70 G HA2 -0.256 3.696 3.960 -0.012 0.000 0.206 70 G HA3 -0.256 3.696 3.960 -0.012 0.000 0.206 70 G C -0.430 174.534 174.900 0.107 0.000 0.996 70 G CA 0.001 45.154 45.100 0.087 0.000 0.645 70 G HN 0.517 nan 8.290 nan 0.000 0.498 71 D N 0.942 121.428 120.400 0.143 0.000 2.443 71 D HA 0.561 5.194 4.640 -0.012 0.000 0.239 71 D C 0.203 176.634 176.300 0.218 0.000 1.136 71 D CA 1.312 55.413 54.000 0.169 0.000 0.879 71 D CB 1.042 41.954 40.800 0.186 0.000 1.195 71 D HN 0.245 nan 8.370 nan 0.000 0.443 72 S N 0.930 116.745 115.700 0.193 0.000 2.537 72 S HA 0.788 5.250 4.470 -0.012 0.000 0.270 72 S C -1.769 172.945 174.600 0.189 0.000 1.142 72 S CA -0.523 57.783 58.200 0.176 0.000 0.870 72 S CB 1.174 64.437 63.200 0.106 0.000 1.112 72 S HN 0.591 nan 8.310 nan 0.000 0.466 73 A N 2.552 125.479 122.820 0.178 0.000 2.398 73 A HA 0.802 5.114 4.320 -0.012 0.000 0.301 73 A C -0.632 176.996 177.584 0.073 0.000 1.041 73 A CA -0.533 51.599 52.037 0.159 0.000 0.711 73 A CB 1.722 20.881 19.000 0.265 0.000 1.240 73 A HN 0.629 nan 8.150 nan 0.000 0.420 74 T N 1.005 115.604 114.554 0.075 0.000 2.893 74 T HA 0.673 5.015 4.350 -0.012 0.000 0.291 74 T C -1.179 173.566 174.700 0.075 0.000 1.028 74 T CA -0.509 61.626 62.100 0.057 0.000 0.995 74 T CB 1.649 70.547 68.868 0.050 0.000 1.051 74 T HN 1.192 nan 8.240 nan 0.000 0.470 75 V N 1.824 121.785 119.914 0.078 0.000 2.888 75 V HA 0.803 4.915 4.120 -0.012 0.000 0.309 75 V C -1.316 174.847 176.094 0.115 0.000 1.114 75 V CA -0.266 62.096 62.300 0.103 0.000 0.940 75 V CB 2.432 34.323 31.823 0.112 0.000 1.021 75 V HN 0.948 nan 8.190 nan 0.000 0.426 76 S N 4.680 120.461 115.700 0.136 0.000 2.549 76 S HA 0.760 5.223 4.470 -0.012 0.000 0.280 76 S C -2.000 172.744 174.600 0.240 0.000 1.109 76 S CA -0.424 57.870 58.200 0.156 0.000 0.905 76 S CB 1.824 65.084 63.200 0.099 0.000 1.081 76 S HN 0.817 nan 8.310 nan 0.000 0.477 77 Y N 1.550 121.905 120.300 0.091 0.000 2.361 77 Y HA 0.362 4.904 4.550 -0.013 0.000 0.328 77 Y C -1.508 174.452 175.900 0.101 0.000 1.044 77 Y CA -1.062 57.091 58.100 0.089 0.000 1.085 77 Y CB 1.033 39.550 38.460 0.096 0.000 1.194 77 Y HN 0.522 nan 8.280 nan 0.000 0.438 78 D N 4.813 124.962 120.400 -0.420 0.000 2.358 78 D HA 0.399 5.032 4.640 -0.012 0.000 0.258 78 D C -0.992 174.984 176.300 -0.540 0.000 1.223 78 D CA 0.806 54.597 54.000 -0.348 0.000 0.886 78 D CB 1.391 42.042 40.800 -0.248 0.000 1.120 78 D HN 0.371 nan 8.370 nan 0.000 0.482 79 V N 2.643 122.451 119.914 -0.177 0.000 2.950 79 V HA 0.159 4.271 4.120 -0.012 0.000 0.295 79 V C -1.772 174.385 176.094 0.105 0.000 1.297 79 V CA -0.900 61.362 62.300 -0.063 0.000 0.962 79 V CB 2.538 34.407 31.823 0.076 0.000 1.081 79 V HN 0.331 nan 8.190 nan 0.000 0.432 80 D N 5.375 125.812 120.400 0.062 0.000 2.441 80 D HA 0.310 4.943 4.640 -0.012 0.000 0.221 80 D C 1.126 177.455 176.300 0.048 0.000 1.156 80 D CA -0.091 53.961 54.000 0.087 0.000 0.896 80 D CB 1.140 41.945 40.800 0.008 0.000 1.028 80 D HN 0.596 nan 8.370 nan 0.000 0.509 81 L N 2.428 123.679 121.223 0.047 0.000 2.362 81 L HA -0.108 4.224 4.340 -0.012 0.000 0.219 81 L C 1.382 178.226 176.870 -0.044 0.000 1.134 81 L CA 0.466 55.279 54.840 -0.046 0.000 0.807 81 L CB -0.055 41.848 42.059 -0.260 0.000 0.927 81 L HN 0.290 nan 8.230 nan 0.000 0.447 82 D N 0.367 120.655 120.400 -0.187 0.000 2.182 82 D HA -0.164 4.469 4.640 -0.012 0.000 0.201 82 D C 1.650 177.665 176.300 -0.475 0.000 0.986 82 D CA 1.060 54.646 54.000 -0.689 0.000 0.847 82 D CB -0.174 40.208 40.800 -0.697 0.000 0.942 82 D HN 0.307 nan 8.370 nan 0.000 0.467 83 N N -0.132 118.450 118.700 -0.197 0.000 2.398 83 N HA -0.041 4.691 4.740 -0.012 0.000 0.188 83 N C 1.583 177.101 175.510 0.014 0.000 1.122 83 N CA 0.130 53.130 53.050 -0.083 0.000 0.866 83 N CB 1.096 39.551 38.487 -0.054 0.000 0.970 83 N HN 0.232 nan 8.380 nan 0.000 0.462 84 V N -1.380 118.564 119.914 0.050 0.000 3.090 84 V HA 0.317 4.429 4.120 -0.012 0.000 0.237 84 V C 0.469 176.661 176.094 0.163 0.000 1.209 84 V CA 0.126 62.488 62.300 0.103 0.000 1.209 84 V CB 0.232 32.117 31.823 0.102 0.000 0.971 84 V HN -0.088 nan 8.190 nan 0.000 0.477 85 L N 3.018 124.378 121.223 0.228 0.000 2.399 85 L HA 0.496 4.829 4.340 -0.012 0.000 0.266 85 L C -2.087 175.064 176.870 0.468 0.000 1.114 85 L CA -1.946 53.074 54.840 0.300 0.000 0.804 85 L CB 1.106 43.343 42.059 0.296 0.000 1.146 85 L HN 0.201 nan 8.230 nan 0.000 0.451 86 P HA 0.007 nan 4.420 nan 0.000 0.272 86 P C 0.141 177.461 177.300 0.034 0.000 1.240 86 P CA -0.238 63.011 63.100 0.249 0.000 0.791 86 P CB 0.865 32.651 31.700 0.143 0.000 0.978 87 E N 0.342 120.319 120.200 -0.372 0.000 2.058 87 E HA -0.148 4.194 4.350 -0.012 0.000 0.194 87 E C -0.232 176.003 176.600 -0.609 0.000 0.997 87 E CA 1.134 56.852 56.400 -1.138 0.000 0.801 87 E CB -0.011 29.091 29.700 -0.996 0.000 0.746 87 E HN 0.427 nan 8.360 nan 0.000 0.450 88 W N 0.367 121.508 121.300 -0.265 0.000 2.520 88 W HA 0.381 5.032 4.660 -0.016 0.000 0.323 88 W C -0.349 176.122 176.519 -0.081 0.000 1.062 88 W CA -0.780 56.472 57.345 -0.155 0.000 1.215 88 W CB 1.385 30.729 29.460 -0.194 0.000 1.340 88 W HN -0.182 nan 8.180 nan 0.000 0.516 89 V N 0.061 120.096 119.914 0.202 0.000 3.182 89 V HA 0.694 4.807 4.120 -0.012 0.000 0.308 89 V C -0.657 175.485 176.094 0.080 0.000 1.240 89 V CA -1.856 60.502 62.300 0.096 0.000 1.063 89 V CB 2.090 33.931 31.823 0.030 0.000 1.076 89 V HN 0.585 nan 8.190 nan 0.000 0.446 90 R N 0.054 120.555 120.500 0.002 0.000 2.832 90 R HA 0.865 5.197 4.340 -0.012 0.000 0.271 90 R C -1.109 175.081 176.300 -0.184 0.000 0.996 90 R CA -0.594 55.484 56.100 -0.037 0.000 0.977 90 R CB 2.279 32.556 30.300 -0.038 0.000 1.168 90 R HN 1.008 nan 8.270 nan 0.000 0.482 91 V N -1.324 118.470 119.914 -0.201 0.000 2.715 91 V HA 0.999 5.111 4.120 -0.012 0.000 0.310 91 V C -0.100 175.833 176.094 -0.270 0.000 1.054 91 V CA -0.397 61.680 62.300 -0.372 0.000 0.928 91 V CB 1.613 33.171 31.823 -0.441 0.000 1.007 91 V HN 0.910 nan 8.190 nan 0.000 0.437 92 G N 2.514 110.827 108.800 -0.812 0.000 2.645 92 G HA2 0.667 4.620 3.960 -0.012 0.000 0.292 92 G HA3 0.667 4.620 3.960 -0.012 0.000 0.292 92 G C -1.913 172.471 174.900 -0.861 0.000 1.415 92 G CA -1.006 43.618 45.100 -0.793 0.000 0.785 92 G HN 0.879 nan 8.290 nan 0.000 0.483 93 L N 0.356 121.229 121.223 -0.582 0.000 2.381 93 L HA 0.783 5.116 4.340 -0.012 0.000 0.268 93 L C -0.149 176.671 176.870 -0.084 0.000 0.997 93 L CA -0.877 53.682 54.840 -0.468 0.000 0.818 93 L CB 2.266 43.808 42.059 -0.861 0.000 1.310 93 L HN 0.569 nan 8.230 nan 0.000 0.416 94 S N 1.152 116.805 115.700 -0.079 0.000 2.569 94 S HA 0.955 5.418 4.470 -0.012 0.000 0.280 94 S C -1.248 173.256 174.600 -0.161 0.000 1.111 94 S CA -0.181 57.943 58.200 -0.126 0.000 0.887 94 S CB 2.056 65.088 63.200 -0.279 0.000 1.095 94 S HN 0.803 nan 8.310 nan 0.000 0.476 95 A N 1.682 124.418 122.820 -0.140 0.000 2.599 95 A HA 0.916 5.229 4.320 -0.012 0.000 0.290 95 A C -0.797 176.737 177.584 -0.084 0.000 1.101 95 A CA -0.328 51.648 52.037 -0.102 0.000 0.674 95 A CB 1.195 20.145 19.000 -0.084 0.000 1.277 95 A HN 1.626 nan 8.150 nan 0.000 0.419 96 S N -0.836 114.832 115.700 -0.053 0.000 2.625 96 S HA 0.922 5.384 4.470 -0.012 0.000 0.271 96 S C -0.462 174.123 174.600 -0.026 0.000 1.161 96 S CA 0.145 58.317 58.200 -0.048 0.000 0.820 96 S CB 1.453 64.619 63.200 -0.057 0.000 1.137 96 S HN 2.264 nan 8.310 nan 0.000 0.470 97 T N -2.184 112.350 114.554 -0.034 0.000 2.883 97 T HA 0.910 5.253 4.350 -0.012 0.000 0.296 97 T C 0.328 174.990 174.700 -0.063 0.000 1.117 97 T CA -0.204 61.876 62.100 -0.032 0.000 1.006 97 T CB 1.232 70.093 68.868 -0.012 0.000 1.191 97 T HN 1.354 nan 8.240 nan 0.000 0.508 98 G N -0.054 108.693 108.800 -0.088 0.000 3.366 98 G HA2 0.470 4.422 3.960 -0.012 0.000 0.179 98 G HA3 0.470 4.422 3.960 -0.012 0.000 0.179 98 G C 0.448 175.270 174.900 -0.131 0.000 1.143 98 G CA -0.064 44.965 45.100 -0.119 0.000 0.810 98 G HN 0.786 nan 8.290 nan 0.000 0.697 99 L N -0.246 120.869 121.223 -0.180 0.000 2.017 99 L HA 0.265 4.598 4.340 -0.012 0.000 0.208 99 L C 0.779 177.440 176.870 -0.349 0.000 1.073 99 L CA 1.104 55.786 54.840 -0.264 0.000 0.745 99 L CB -0.810 41.065 42.059 -0.307 0.000 0.894 99 L HN 0.371 nan 8.230 nan 0.000 0.432 100 Y N 0.336 120.544 120.300 -0.153 0.000 2.374 100 Y HA 0.459 5.001 4.550 -0.013 0.000 0.322 100 Y C 0.487 176.352 175.900 -0.058 0.000 1.275 100 Y CA -0.574 57.488 58.100 -0.064 0.000 1.307 100 Y CB 0.618 39.081 38.460 0.006 0.000 1.282 100 Y HN 0.057 nan 8.280 nan 0.000 0.509 101 K N 0.304 120.822 120.400 0.197 0.000 2.522 101 K HA 0.710 5.022 4.320 -0.012 0.000 0.275 101 K C -1.752 174.924 176.600 0.127 0.000 1.006 101 K CA -0.961 55.392 56.287 0.109 0.000 0.890 101 K CB 3.189 35.722 32.500 0.055 0.000 1.475 101 K HN 0.799 nan 8.250 nan 0.000 0.441 102 E N -0.077 120.180 120.200 0.095 0.000 2.416 102 E HA 0.165 4.507 4.350 -0.012 0.000 0.280 102 E C -1.292 175.358 176.600 0.083 0.000 1.055 102 E CA -0.937 55.523 56.400 0.101 0.000 0.825 102 E CB 1.443 31.220 29.700 0.127 0.000 1.312 102 E HN 0.715 nan 8.360 nan 0.000 0.452 103 T N -0.234 114.374 114.554 0.090 0.000 2.919 103 T HA 0.326 4.668 4.350 -0.012 0.000 0.302 103 T C -0.135 174.629 174.700 0.107 0.000 1.031 103 T CA -0.475 61.675 62.100 0.084 0.000 1.127 103 T CB 0.025 68.946 68.868 0.089 0.000 0.952 103 T HN 0.509 nan 8.240 nan 0.000 0.540 104 N N 1.479 120.226 118.700 0.078 0.000 2.886 104 N HA 0.262 4.994 4.740 -0.012 0.000 0.285 104 N C -1.069 174.480 175.510 0.064 0.000 1.706 104 N CA -0.518 52.581 53.050 0.081 0.000 0.904 104 N CB 1.037 39.537 38.487 0.022 0.000 1.224 104 N HN 0.587 nan 8.380 nan 0.000 0.488 105 T N 1.557 116.186 114.554 0.125 0.000 2.771 105 T HA 0.349 4.692 4.350 -0.012 0.000 0.291 105 T C 0.133 174.933 174.700 0.166 0.000 0.954 105 T CA -0.229 61.932 62.100 0.102 0.000 1.045 105 T CB 0.960 69.900 68.868 0.119 0.000 0.917 105 T HN 0.117 nan 8.240 nan 0.000 0.484 106 I N 4.613 125.230 120.570 0.079 0.000 2.339 106 I HA 0.236 4.399 4.170 -0.012 0.000 0.290 106 I C 0.515 176.796 176.117 0.274 0.000 0.994 106 I CA -0.529 60.880 61.300 0.182 0.000 1.191 106 I CB 1.502 39.504 38.000 0.004 0.000 1.343 106 I HN 0.544 nan 8.210 nan 0.000 0.458 107 L N 4.489 125.944 121.223 0.385 0.000 2.354 107 L HA 0.078 4.411 4.340 -0.012 0.000 0.212 107 L C 0.840 178.029 176.870 0.532 0.000 1.091 107 L CA 0.823 55.901 54.840 0.397 0.000 0.828 107 L CB -0.110 42.096 42.059 0.246 0.000 0.973 107 L HN 0.825 nan 8.230 nan 0.000 0.461 108 S N -3.028 113.030 115.700 0.597 0.000 2.567 108 S HA 0.511 4.974 4.470 -0.012 0.000 0.270 108 S C -2.075 172.975 174.600 0.749 0.000 1.152 108 S CA -0.819 57.706 58.200 0.542 0.000 0.835 108 S CB 1.457 64.834 63.200 0.296 0.000 1.115 108 S HN 0.080 nan 8.310 nan 0.000 0.459 109 W N 2.425 124.005 121.300 0.466 0.000 3.405 109 W HA 0.675 5.326 4.660 -0.014 0.000 0.329 109 W C -1.265 175.446 176.519 0.320 0.000 1.142 109 W CA -0.231 57.417 57.345 0.506 0.000 1.235 109 W CB 1.577 31.470 29.460 0.721 0.000 1.341 109 W HN 1.256 nan 8.180 nan 0.000 0.481 110 S N 4.632 120.401 115.700 0.114 0.000 2.566 110 S HA 0.895 5.358 4.470 -0.012 0.000 0.298 110 S C -1.535 172.781 174.600 -0.473 0.000 1.083 110 S CA -0.601 57.404 58.200 -0.324 0.000 0.978 110 S CB 2.666 65.805 63.200 -0.103 0.000 1.073 110 S HN 0.651 nan 8.310 nan 0.000 0.491 111 F N 0.577 119.853 119.950 -1.123 0.000 2.596 111 F HA 0.647 5.168 4.527 -0.009 0.000 0.311 111 F C -1.270 174.176 175.800 -0.590 0.000 1.116 111 F CA -0.043 57.428 58.000 -0.882 0.000 0.957 111 F CB 2.113 40.342 39.000 -1.285 0.000 1.250 111 F HN 0.729 nan 8.300 nan 0.000 0.444 112 T N 3.557 117.521 114.554 -0.983 0.000 2.879 112 T HA 0.556 4.898 4.350 -0.012 0.000 0.290 112 T C -1.157 172.992 174.700 -0.918 0.000 0.993 112 T CA -0.786 60.898 62.100 -0.693 0.000 0.975 112 T CB 1.418 70.073 68.868 -0.354 0.000 0.981 112 T HN 0.645 nan 8.240 nan 0.000 0.439 113 S N 3.082 118.464 115.700 -0.530 0.000 2.482 113 S HA 0.776 5.239 4.470 -0.012 0.000 0.303 113 S C -1.009 173.561 174.600 -0.051 0.000 1.091 113 S CA -1.066 57.038 58.200 -0.161 0.000 1.057 113 S CB 1.661 64.945 63.200 0.141 0.000 1.031 113 S HN 0.580 nan 8.310 nan 0.000 0.485 114 K N 2.042 122.430 120.400 -0.021 0.000 2.443 114 K HA 0.488 4.801 4.320 -0.012 0.000 0.252 114 K C -1.471 175.125 176.600 -0.008 0.000 0.933 114 K CA -0.547 55.726 56.287 -0.024 0.000 0.792 114 K CB 2.045 34.512 32.500 -0.055 0.000 1.185 114 K HN 0.588 nan 8.250 nan 0.000 0.425 115 L N 3.656 124.865 121.223 -0.024 0.000 2.276 115 L HA 0.445 4.778 4.340 -0.012 0.000 0.286 115 L C -0.336 176.520 176.870 -0.024 0.000 1.024 115 L CA -0.676 54.141 54.840 -0.039 0.000 0.826 115 L CB 0.869 42.861 42.059 -0.111 0.000 1.211 115 L HN 0.393 nan 8.230 nan 0.000 0.422 116 K N 2.112 122.503 120.400 -0.015 0.000 2.208 116 K HA 0.727 5.039 4.320 -0.012 0.000 0.247 116 K C 0.033 176.634 176.600 0.002 0.000 0.953 116 K CA -0.654 55.630 56.287 -0.004 0.000 0.837 116 K CB 2.039 34.534 32.500 -0.008 0.000 1.131 116 K HN 0.592 nan 8.250 nan 0.000 0.431 117 S N 1.131 116.838 115.700 0.012 0.000 3.486 117 S HA -0.294 4.169 4.470 -0.012 0.000 0.632 117 S C 0.465 175.071 174.600 0.010 0.000 2.553 117 S CA 1.234 59.442 58.200 0.013 0.000 2.974 117 S CB -0.724 62.484 63.200 0.013 0.000 0.320 117 S HN 1.146 nan 8.310 nan 0.000 1.613 118 N N -0.499 118.207 118.700 0.010 0.000 2.979 118 N HA -0.191 4.542 4.740 -0.012 0.000 0.234 118 N C -0.608 174.905 175.510 0.006 0.000 0.938 118 N CA 2.803 55.859 53.050 0.011 0.000 0.961 118 N CB -1.564 36.932 38.487 0.016 0.000 1.089 118 N HN 1.968 nan 8.380 nan 0.000 0.576 119 S N -4.494 111.208 115.700 0.004 0.000 2.707 119 S HA 0.267 4.730 4.470 -0.012 0.000 0.268 119 S C -0.578 174.016 174.600 -0.011 0.000 1.004 119 S CA -0.403 57.794 58.200 -0.005 0.000 0.902 119 S CB -0.129 63.067 63.200 -0.007 0.000 1.157 119 S HN 0.427 nan 8.310 nan 0.000 0.468 120 T N 2.892 117.423 114.554 -0.038 0.000 2.872 120 T HA 0.029 4.371 4.350 -0.012 0.000 0.292 120 T C 0.971 175.619 174.700 -0.085 0.000 1.036 120 T CA 1.102 63.145 62.100 -0.094 0.000 1.136 120 T CB -0.538 68.246 68.868 -0.139 0.000 1.052 120 T HN 0.895 nan 8.240 nan 0.000 0.512 121 H N 1.738 120.798 119.070 -0.017 0.000 5.342 121 H HA 0.009 4.558 4.556 -0.013 0.000 0.143 121 H C 0.454 175.771 175.328 -0.018 0.000 0.761 121 H CA -0.069 55.967 56.048 -0.021 0.000 1.312 121 H CB -0.752 28.994 29.762 -0.028 0.000 1.472 121 H HN 0.770 nan 8.280 nan 0.000 0.987 122 E N 1.150 121.370 120.200 0.033 0.000 2.280 122 E HA 0.582 4.925 4.350 -0.012 0.000 0.264 122 E C -0.885 175.734 176.600 0.031 0.000 1.064 122 E CA -0.930 55.487 56.400 0.028 0.000 0.900 122 E CB 1.630 31.333 29.700 0.004 0.000 1.123 122 E HN 0.259 nan 8.360 nan 0.000 0.418 123 T N 1.528 116.097 114.554 0.026 0.000 3.128 123 T HA 0.260 4.602 4.350 -0.012 0.000 0.363 123 T C -1.516 173.197 174.700 0.023 0.000 1.610 123 T CA -0.984 61.128 62.100 0.019 0.000 1.126 123 T CB 1.087 69.967 68.868 0.020 0.000 1.416 123 T HN 0.493 nan 8.240 nan 0.000 0.480 124 N N 1.265 119.975 118.700 0.015 0.000 2.430 124 N HA 0.844 5.577 4.740 -0.012 0.000 0.292 124 N C -0.802 174.724 175.510 0.026 0.000 1.051 124 N CA -0.489 52.580 53.050 0.032 0.000 0.917 124 N CB 1.788 40.297 38.487 0.037 0.000 1.164 124 N HN 0.954 nan 8.380 nan 0.000 0.484 125 A N 1.059 123.909 122.820 0.051 0.000 2.574 125 A HA 0.693 5.005 4.320 -0.012 0.000 0.297 125 A C -1.875 175.761 177.584 0.087 0.000 1.062 125 A CA -0.549 51.513 52.037 0.043 0.000 0.686 125 A CB 1.133 20.139 19.000 0.010 0.000 1.285 125 A HN 0.519 nan 8.150 nan 0.000 0.403 126 L N 1.622 122.902 121.223 0.095 0.000 2.409 126 L HA 0.815 5.148 4.340 -0.012 0.000 0.272 126 L C -1.178 175.739 176.870 0.078 0.000 0.980 126 L CA -0.100 54.827 54.840 0.144 0.000 0.826 126 L CB 1.929 44.145 42.059 0.260 0.000 1.268 126 L HN 0.947 nan 8.230 nan 0.000 0.407 127 H N 4.396 123.417 119.070 -0.081 0.000 2.667 127 H HA 0.718 5.267 4.556 -0.012 0.000 0.353 127 H C -1.729 173.462 175.328 -0.228 0.000 1.072 127 H CA -0.720 55.183 56.048 -0.241 0.000 1.214 127 H CB 1.304 30.938 29.762 -0.213 0.000 1.600 127 H HN 0.489 nan 8.280 nan 0.000 0.527 128 F N 3.040 122.421 119.950 -0.948 0.000 2.588 128 F HA 0.848 5.367 4.527 -0.013 0.000 0.314 128 F C -1.652 173.408 175.800 -1.234 0.000 1.069 128 F CA -0.977 56.338 58.000 -1.142 0.000 0.931 128 F CB 0.732 38.972 39.000 -1.266 0.000 1.260 128 F HN 0.556 nan 8.300 nan 0.000 0.465 129 V N 1.787 121.212 119.914 -0.814 0.000 2.686 129 V HA 0.761 4.874 4.120 -0.012 0.000 0.306 129 V C -2.039 173.702 176.094 -0.588 0.000 1.065 129 V CA -1.226 60.721 62.300 -0.588 0.000 0.894 129 V CB 1.906 33.533 31.823 -0.327 0.000 1.004 129 V HN 0.699 nan 8.190 nan 0.000 0.424 130 F N 4.508 124.396 119.950 -0.104 0.000 2.403 130 F HA 0.517 5.036 4.527 -0.013 0.000 0.355 130 F C 1.042 176.672 175.800 -0.283 0.000 1.119 130 F CA -1.012 56.806 58.000 -0.304 0.000 1.007 130 F CB 1.771 40.363 39.000 -0.680 0.000 1.194 130 F HN 0.533 nan 8.300 nan 0.000 0.443 131 N N 1.099 119.768 118.700 -0.052 0.000 2.356 131 N HA 0.051 4.784 4.740 -0.012 0.000 0.178 131 N C -0.178 175.325 175.510 -0.011 0.000 1.075 131 N CA 0.421 53.471 53.050 -0.001 0.000 0.889 131 N CB 0.456 38.958 38.487 0.025 0.000 0.999 131 N HN 0.521 nan 8.380 nan 0.000 0.464 132 Q N 0.033 119.779 119.800 -0.089 0.000 2.289 132 Q HA 0.333 4.665 4.340 -0.012 0.000 0.270 132 Q C -1.197 174.731 176.000 -0.121 0.000 1.038 132 Q CA -0.423 55.370 55.803 -0.016 0.000 0.812 132 Q CB 1.542 30.310 28.738 0.049 0.000 1.300 132 Q HN -0.023 nan 8.270 nan 0.000 0.427 133 F N 0.337 120.353 119.950 0.110 0.000 2.377 133 F HA 0.480 5.000 4.527 -0.012 0.000 0.328 133 F C 0.917 176.737 175.800 0.032 0.000 1.094 133 F CA -0.283 57.742 58.000 0.041 0.000 1.093 133 F CB 1.388 40.386 39.000 -0.003 0.000 1.214 133 F HN 0.196 nan 8.300 nan 0.000 0.518 134 S N 1.543 117.354 115.700 0.186 0.000 2.608 134 S HA 0.215 4.678 4.470 -0.012 0.000 0.291 134 S C 1.060 175.712 174.600 0.087 0.000 1.146 134 S CA -0.954 57.312 58.200 0.109 0.000 1.043 134 S CB 1.853 65.097 63.200 0.073 0.000 1.037 134 S HN 0.566 nan 8.310 nan 0.000 0.520 135 K N 0.982 121.419 120.400 0.061 0.000 2.113 135 K HA -0.159 4.153 4.320 -0.012 0.000 0.208 135 K C 0.090 176.704 176.600 0.024 0.000 1.047 135 K CA 1.555 57.865 56.287 0.038 0.000 0.928 135 K CB -0.126 32.391 32.500 0.029 0.000 0.716 135 K HN 0.658 nan 8.250 nan 0.000 0.446 136 D N 0.648 121.061 120.400 0.022 0.000 2.432 136 D HA 0.034 4.667 4.640 -0.012 0.000 0.265 136 D C -1.192 175.111 176.300 0.006 0.000 1.160 136 D CA -0.343 53.662 54.000 0.008 0.000 0.911 136 D CB 0.724 41.525 40.800 0.002 0.000 1.052 136 D HN -0.186 nan 8.370 nan 0.000 0.508 137 Q N 2.930 122.733 119.800 0.006 0.000 2.566 137 Q HA 0.216 4.548 4.340 -0.012 0.000 0.221 137 Q C 0.720 176.703 176.000 -0.027 0.000 1.195 137 Q CA -0.068 55.735 55.803 0.000 0.000 0.967 137 Q CB 0.672 29.413 28.738 0.005 0.000 1.337 137 Q HN 0.313 nan 8.270 nan 0.000 0.553 138 K N 1.346 121.716 120.400 -0.050 0.000 2.283 138 K HA -0.111 4.201 4.320 -0.012 0.000 0.202 138 K C 0.289 176.754 176.600 -0.224 0.000 1.048 138 K CA 1.310 57.525 56.287 -0.120 0.000 0.948 138 K CB 0.391 32.805 32.500 -0.143 0.000 0.742 138 K HN 0.632 nan 8.250 nan 0.000 0.458 139 D N 0.022 120.331 120.400 -0.152 0.000 2.325 139 D HA 0.008 4.641 4.640 -0.012 0.000 0.225 139 D C 0.125 176.359 176.300 -0.110 0.000 1.096 139 D CA 0.097 53.968 54.000 -0.216 0.000 0.844 139 D CB -0.053 40.698 40.800 -0.081 0.000 0.925 139 D HN 0.030 nan 8.370 nan 0.000 0.513 140 L N 0.596 121.811 121.223 -0.014 0.000 2.346 140 L HA 0.451 4.783 4.340 -0.012 0.000 0.276 140 L C -0.229 176.684 176.870 0.071 0.000 1.006 140 L CA -1.062 53.800 54.840 0.036 0.000 0.817 140 L CB 2.491 44.551 42.059 0.001 0.000 1.272 140 L HN -0.183 nan 8.230 nan 0.000 0.421 141 I N 4.674 125.275 120.570 0.053 0.000 2.291 141 I HA 0.218 4.380 4.170 -0.012 0.000 0.292 141 I C -0.230 175.888 176.117 0.001 0.000 1.064 141 I CA -0.223 61.084 61.300 0.012 0.000 1.269 141 I CB 0.570 38.529 38.000 -0.069 0.000 1.418 141 I HN 0.318 nan 8.210 nan 0.000 0.485 142 L N 7.360 128.578 121.223 -0.009 0.000 2.290 142 L HA 0.376 4.708 4.340 -0.012 0.000 0.284 142 L C -0.006 176.844 176.870 -0.034 0.000 1.078 142 L CA -0.269 54.553 54.840 -0.030 0.000 0.815 142 L CB 0.495 42.531 42.059 -0.039 0.000 1.162 142 L HN 0.584 nan 8.230 nan 0.000 0.435 143 Q N 1.740 121.516 119.800 -0.041 0.000 2.365 143 Q HA 0.535 4.868 4.340 -0.012 0.000 0.269 143 Q C 0.588 176.553 176.000 -0.058 0.000 1.061 143 Q CA -0.144 55.631 55.803 -0.047 0.000 0.816 143 Q CB 2.482 31.194 28.738 -0.044 0.000 1.325 143 Q HN 0.824 nan 8.270 nan 0.000 0.446 144 G N 2.579 111.345 108.800 -0.057 0.000 2.622 144 G HA2 -0.355 3.597 3.960 -0.012 0.000 0.307 144 G HA3 -0.355 3.597 3.960 -0.012 0.000 0.307 144 G C 0.136 175.004 174.900 -0.054 0.000 1.226 144 G CA 0.596 45.662 45.100 -0.058 0.000 0.997 144 G HN 0.750 nan 8.290 nan 0.000 0.551 145 D N 2.145 122.510 120.400 -0.057 0.000 2.349 145 D HA 0.432 5.065 4.640 -0.012 0.000 0.224 145 D C 1.434 177.699 176.300 -0.058 0.000 1.029 145 D CA 0.920 54.889 54.000 -0.052 0.000 0.879 145 D CB -0.280 40.490 40.800 -0.049 0.000 0.906 145 D HN 0.835 nan 8.370 nan 0.000 0.528 146 A N 0.990 123.769 122.820 -0.068 0.000 2.477 146 A HA 0.425 4.737 4.320 -0.012 0.000 0.246 146 A C 0.797 178.334 177.584 -0.077 0.000 1.078 146 A CA 0.067 52.053 52.037 -0.086 0.000 0.770 146 A CB 0.075 19.014 19.000 -0.101 0.000 1.011 146 A HN 0.164 nan 8.150 nan 0.000 0.494 147 T N -0.715 113.787 114.554 -0.086 0.000 2.896 147 T HA 0.770 5.112 4.350 -0.012 0.000 0.297 147 T C -0.264 174.377 174.700 -0.099 0.000 1.108 147 T CA -0.103 61.953 62.100 -0.073 0.000 1.004 147 T CB 1.489 70.329 68.868 -0.047 0.000 1.159 147 T HN 1.119 nan 8.240 nan 0.000 0.499 148 T N -0.952 113.560 114.554 -0.071 0.000 2.888 148 T HA 0.825 5.168 4.350 -0.012 0.000 0.284 148 T C 0.433 175.130 174.700 -0.006 0.000 1.017 148 T CA -0.564 61.505 62.100 -0.053 0.000 1.022 148 T CB 1.494 70.356 68.868 -0.010 0.000 1.013 148 T HN 1.118 nan 8.240 nan 0.000 0.465 149 G N -0.023 108.790 108.800 0.021 0.000 3.108 149 G HA2 0.528 4.481 3.960 -0.012 0.000 0.268 149 G HA3 0.528 4.481 3.960 -0.012 0.000 0.268 149 G C 0.704 175.637 174.900 0.054 0.000 1.361 149 G CA -0.270 44.848 45.100 0.031 0.000 1.047 149 G HN 0.884 nan 8.290 nan 0.000 0.540 150 T N -1.976 112.607 114.554 0.048 0.000 3.100 150 T HA 0.028 4.370 4.350 -0.012 0.000 0.253 150 T C 1.189 175.927 174.700 0.063 0.000 1.118 150 T CA 1.175 63.306 62.100 0.053 0.000 1.058 150 T CB 0.062 68.954 68.868 0.039 0.000 0.953 150 T HN 0.473 nan 8.240 nan 0.000 0.515 151 D N 1.290 121.731 120.400 0.068 0.000 2.349 151 D HA 0.190 4.822 4.640 -0.012 0.000 0.224 151 D C 1.688 178.053 176.300 0.109 0.000 1.029 151 D CA 0.519 54.565 54.000 0.076 0.000 0.879 151 D CB -0.822 40.018 40.800 0.067 0.000 0.906 151 D HN 0.524 nan 8.370 nan 0.000 0.528 152 G N -0.285 108.596 108.800 0.136 0.000 2.176 152 G HA2 -0.269 3.683 3.960 -0.012 0.000 0.253 152 G HA3 -0.269 3.683 3.960 -0.012 0.000 0.253 152 G C 0.005 175.106 174.900 0.335 0.000 0.979 152 G CA -0.000 45.220 45.100 0.200 0.000 0.641 152 G HN 0.436 nan 8.290 nan 0.000 0.530 153 N N -0.343 118.498 118.700 0.236 0.000 2.472 153 N HA 0.665 5.398 4.740 -0.012 0.000 0.289 153 N C -0.512 174.958 175.510 -0.066 0.000 1.156 153 N CA -0.663 52.502 53.050 0.192 0.000 0.940 153 N CB 1.799 40.357 38.487 0.119 0.000 1.200 153 N HN 0.345 nan 8.380 nan 0.000 0.511 154 L N 0.958 121.932 121.223 -0.415 0.000 2.265 154 L HA 0.358 4.691 4.340 -0.012 0.000 0.289 154 L C -0.431 176.283 176.870 -0.261 0.000 1.033 154 L CA -0.206 54.298 54.840 -0.560 0.000 0.814 154 L CB 0.545 41.931 42.059 -1.122 0.000 1.203 154 L HN 0.296 nan 8.230 nan 0.000 0.423 155 E N 6.118 126.220 120.200 -0.164 0.000 2.014 155 E HA 0.149 4.492 4.350 -0.012 0.000 0.275 155 E C 0.875 177.411 176.600 -0.108 0.000 0.997 155 E CA -0.076 56.269 56.400 -0.092 0.000 0.804 155 E CB 1.361 31.031 29.700 -0.050 0.000 1.090 155 E HN 0.798 nan 8.360 nan 0.000 0.401 156 L N 1.481 122.637 121.223 -0.111 0.000 2.046 156 L HA -0.126 4.207 4.340 -0.012 0.000 0.208 156 L C 1.423 178.243 176.870 -0.084 0.000 1.077 156 L CA 1.308 56.077 54.840 -0.119 0.000 0.747 156 L CB -0.202 41.776 42.059 -0.135 0.000 0.896 156 L HN 0.409 nan 8.230 nan 0.000 0.432 157 T N -3.032 111.488 114.554 -0.057 0.000 2.938 157 T HA 0.425 4.768 4.350 -0.012 0.000 0.285 157 T C -0.121 174.561 174.700 -0.030 0.000 1.028 157 T CA -0.908 61.166 62.100 -0.043 0.000 1.005 157 T CB 1.945 70.794 68.868 -0.030 0.000 1.157 157 T HN -0.093 nan 8.240 nan 0.000 0.550 158 R N 0.043 120.527 120.500 -0.026 0.000 2.491 158 R HA 0.536 4.868 4.340 -0.012 0.000 0.283 158 R C -1.026 175.269 176.300 -0.009 0.000 1.072 158 R CA -0.102 55.985 56.100 -0.020 0.000 1.048 158 R CB 0.116 30.403 30.300 -0.022 0.000 0.983 158 R HN 0.579 nan 8.270 nan 0.000 0.450 159 V N 3.430 123.340 119.914 -0.006 0.000 2.735 159 V HA 0.368 4.481 4.120 -0.012 0.000 0.310 159 V C -0.210 175.885 176.094 0.001 0.000 1.061 159 V CA -0.903 61.399 62.300 0.003 0.000 0.913 159 V CB 1.934 33.763 31.823 0.009 0.000 1.005 159 V HN 1.023 nan 8.190 nan 0.000 0.428 160 S N 1.929 117.632 115.700 0.005 0.000 2.645 160 S HA 0.203 4.665 4.470 -0.012 0.000 0.266 160 S C 1.498 176.102 174.600 0.006 0.000 1.258 160 S CA 0.109 58.311 58.200 0.003 0.000 0.990 160 S CB 1.248 64.450 63.200 0.004 0.000 0.967 160 S HN 1.134 nan 8.310 nan 0.000 0.556 161 S N 1.358 117.061 115.700 0.005 0.000 2.392 161 S HA -0.274 4.189 4.470 -0.012 0.000 0.232 161 S C 1.088 175.694 174.600 0.010 0.000 1.041 161 S CA 1.538 59.742 58.200 0.006 0.000 1.026 161 S CB -1.278 61.925 63.200 0.005 0.000 0.845 161 S HN 0.967 nan 8.310 nan 0.000 0.465 162 N N 1.305 120.011 118.700 0.010 0.000 2.375 162 N HA 0.364 5.096 4.740 -0.012 0.000 0.220 162 N C 1.019 176.538 175.510 0.016 0.000 1.170 162 N CA 0.319 53.377 53.050 0.012 0.000 0.833 162 N CB -0.471 38.022 38.487 0.011 0.000 1.069 162 N HN 0.569 nan 8.380 nan 0.000 0.479 163 G N -0.929 107.881 108.800 0.017 0.000 2.175 163 G HA2 -0.332 3.620 3.960 -0.012 0.000 0.265 163 G HA3 -0.332 3.620 3.960 -0.012 0.000 0.265 163 G C 0.071 174.985 174.900 0.025 0.000 0.979 163 G CA 0.608 45.721 45.100 0.022 0.000 0.663 163 G HN 0.816 nan 8.290 nan 0.000 0.533 164 S N 1.911 117.623 115.700 0.021 0.000 2.513 164 S HA 0.651 5.114 4.470 -0.012 0.000 0.276 164 S C -1.701 172.911 174.600 0.021 0.000 1.254 164 S CA -0.868 57.346 58.200 0.023 0.000 1.053 164 S CB 1.875 65.087 63.200 0.019 0.000 0.958 164 S HN 0.277 nan 8.310 nan 0.000 0.491 165 P HA 0.194 nan 4.420 nan 0.000 0.275 165 P C -0.950 176.359 177.300 0.016 0.000 1.228 165 P CA -0.337 62.779 63.100 0.025 0.000 0.786 165 P CB 0.615 32.340 31.700 0.041 0.000 0.927 166 Q N 0.829 120.632 119.800 0.005 0.000 2.248 166 Q HA 0.544 4.877 4.340 -0.012 0.000 0.263 166 Q C 0.615 176.607 176.000 -0.013 0.000 1.007 166 Q CA -0.695 55.104 55.803 -0.006 0.000 0.877 166 Q CB 1.657 30.387 28.738 -0.013 0.000 1.315 166 Q HN 0.529 nan 8.270 nan 0.000 0.454 167 G N -0.360 108.424 108.800 -0.026 0.000 2.528 167 G HA2 0.282 4.235 3.960 -0.012 0.000 0.289 167 G HA3 0.282 4.235 3.960 -0.012 0.000 0.289 167 G C -0.128 174.744 174.900 -0.046 0.000 1.192 167 G CA -0.427 44.649 45.100 -0.041 0.000 0.921 167 G HN 0.591 nan 8.290 nan 0.000 0.512 168 S N -1.501 114.165 115.700 -0.056 0.000 3.549 168 S HA -0.178 4.284 4.470 -0.012 0.000 0.366 168 S C 0.576 175.147 174.600 -0.049 0.000 1.012 168 S CA 1.007 59.173 58.200 -0.056 0.000 1.141 168 S CB -1.204 61.962 63.200 -0.057 0.000 0.910 168 S HN 0.999 nan 8.310 nan 0.000 0.471 169 S N -0.124 115.549 115.700 -0.046 0.000 2.549 169 S HA 0.809 5.271 4.470 -0.012 0.000 0.297 169 S C -0.505 174.063 174.600 -0.053 0.000 1.115 169 S CA -0.193 57.980 58.200 -0.045 0.000 1.059 169 S CB 1.930 65.109 63.200 -0.036 0.000 1.046 169 S HN 0.766 nan 8.310 nan 0.000 0.506 170 V N 3.280 123.157 119.914 -0.061 0.000 2.808 170 V HA 0.922 5.034 4.120 -0.012 0.000 0.308 170 V C -0.273 175.772 176.094 -0.081 0.000 1.099 170 V CA 0.307 62.562 62.300 -0.076 0.000 0.920 170 V CB 1.476 33.248 31.823 -0.085 0.000 1.014 170 V HN 1.102 nan 8.190 nan 0.000 0.425 171 G N 5.535 114.279 108.800 -0.094 0.000 2.718 171 G HA2 0.815 4.768 3.960 -0.012 0.000 0.295 171 G HA3 0.815 4.768 3.960 -0.012 0.000 0.295 171 G C -1.618 173.218 174.900 -0.107 0.000 1.421 171 G CA -0.930 44.114 45.100 -0.093 0.000 0.902 171 G HN 0.873 nan 8.290 nan 0.000 0.501 172 R N -0.605 119.842 120.500 -0.088 0.000 2.855 172 R HA 0.849 5.182 4.340 -0.012 0.000 0.266 172 R C -1.004 175.265 176.300 -0.052 0.000 1.034 172 R CA -0.940 55.124 56.100 -0.059 0.000 0.944 172 R CB 2.473 32.779 30.300 0.009 0.000 1.219 172 R HN 0.877 nan 8.270 nan 0.000 0.474 173 A N 1.656 124.445 122.820 -0.053 0.000 2.385 173 A HA 0.639 4.951 4.320 -0.012 0.000 0.290 173 A C -1.505 176.096 177.584 0.029 0.000 1.094 173 A CA -0.574 51.442 52.037 -0.036 0.000 0.729 173 A CB 0.746 19.686 19.000 -0.099 0.000 1.194 173 A HN 0.391 nan 8.150 nan 0.000 0.442 174 L N 2.023 123.306 121.223 0.101 0.000 2.346 174 L HA 0.583 4.916 4.340 -0.012 0.000 0.274 174 L C -0.137 176.872 176.870 0.232 0.000 1.007 174 L CA -0.431 54.493 54.840 0.139 0.000 0.818 174 L CB 1.377 43.450 42.059 0.023 0.000 1.284 174 L HN 0.697 nan 8.230 nan 0.000 0.424 175 F N 0.988 121.028 119.950 0.150 0.000 2.518 175 F HA 0.012 4.531 4.527 -0.013 0.000 0.359 175 F C 1.039 176.844 175.800 0.008 0.000 1.118 175 F CA 0.163 58.127 58.000 -0.061 0.000 1.287 175 F CB 0.494 39.224 39.000 -0.451 0.000 1.132 175 F HN 0.500 nan 8.300 nan 0.000 0.587 176 Y N 4.236 123.940 120.300 -0.994 0.000 2.200 176 Y HA 0.118 4.664 4.550 -0.006 0.000 0.290 176 Y C 1.133 176.774 175.900 -0.433 0.000 1.137 176 Y CA 1.185 58.926 58.100 -0.597 0.000 1.163 176 Y CB -0.452 37.647 38.460 -0.602 0.000 0.988 176 Y HN 0.564 nan 8.280 nan 0.000 0.518 177 A N 1.952 124.553 122.820 -0.364 0.000 2.354 177 A HA 0.374 4.687 4.320 -0.012 0.000 0.269 177 A C -2.384 175.295 177.584 0.158 0.000 1.109 177 A CA -1.510 50.543 52.037 0.027 0.000 0.800 177 A CB -0.468 18.672 19.000 0.233 0.000 1.045 177 A HN 0.183 nan 8.150 nan 0.000 0.489 178 P HA 0.332 nan 4.420 nan 0.000 0.272 178 P C -0.794 176.782 177.300 0.460 0.000 1.230 178 P CA -0.147 63.099 63.100 0.242 0.000 0.788 178 P CB 0.778 32.564 31.700 0.145 0.000 0.949 179 V N 1.390 121.572 119.914 0.446 0.000 2.588 179 V HA 0.207 4.320 4.120 -0.012 0.000 0.304 179 V C 0.093 176.243 176.094 0.094 0.000 1.042 179 V CA -0.573 61.925 62.300 0.330 0.000 0.877 179 V CB 1.154 33.135 31.823 0.262 0.000 0.996 179 V HN 0.604 nan 8.190 nan 0.000 0.425 180 H N 3.695 122.503 119.070 -0.436 0.000 3.008 180 H HA 0.271 4.820 4.556 -0.012 0.000 0.268 180 H C 0.783 175.854 175.328 -0.427 0.000 1.323 180 H CA -0.449 54.964 56.048 -1.057 0.000 1.401 180 H CB 0.924 29.901 29.762 -1.308 0.000 1.556 180 H HN 0.676 nan 8.280 nan 0.000 0.502 181 I N 5.943 126.433 120.570 -0.132 0.000 2.716 181 I HA -0.004 4.159 4.170 -0.012 0.000 0.259 181 I C -0.018 176.213 176.117 0.190 0.000 1.172 181 I CA 0.376 61.732 61.300 0.093 0.000 1.478 181 I CB 0.127 38.216 38.000 0.148 0.000 1.104 181 I HN 0.546 nan 8.210 nan 0.000 0.439 182 W N -0.333 120.949 121.300 -0.030 0.000 3.075 182 W HA 0.660 5.310 4.660 -0.016 0.000 0.334 182 W C -1.216 175.180 176.519 -0.205 0.000 1.243 182 W CA -0.724 56.582 57.345 -0.065 0.000 1.170 182 W CB 0.951 30.438 29.460 0.046 0.000 1.452 182 W HN -0.274 nan 8.180 nan 0.000 0.572 183 E N 1.088 121.469 120.200 0.302 0.000 2.406 183 E HA 0.113 4.455 4.350 -0.012 0.000 0.297 183 E C 0.515 177.304 176.600 0.314 0.000 0.917 183 E CA 0.133 56.611 56.400 0.130 0.000 0.795 183 E CB 2.291 31.785 29.700 -0.344 0.000 1.285 183 E HN 0.525 nan 8.360 nan 0.000 0.400 184 S N 1.670 117.619 115.700 0.415 0.000 2.419 184 S HA -0.173 4.290 4.470 -0.012 0.000 0.233 184 S C 1.566 176.242 174.600 0.127 0.000 1.016 184 S CA 1.606 59.959 58.200 0.254 0.000 0.974 184 S CB -0.210 63.133 63.200 0.238 0.000 0.786 184 S HN 0.419 nan 8.310 nan 0.000 0.492 185 S N 1.509 117.273 115.700 0.107 0.000 2.561 185 S HA 0.440 4.902 4.470 -0.012 0.000 0.225 185 S C 0.758 175.382 174.600 0.039 0.000 0.977 185 S CA 0.014 58.251 58.200 0.061 0.000 0.926 185 S CB -0.642 62.591 63.200 0.054 0.000 0.769 185 S HN 0.779 nan 8.310 nan 0.000 0.533 186 A N 1.337 124.182 122.820 0.042 0.000 2.454 186 A HA 0.529 4.842 4.320 -0.012 0.000 0.260 186 A C 1.210 178.807 177.584 0.020 0.000 1.106 186 A CA -0.483 51.566 52.037 0.020 0.000 0.780 186 A CB 0.295 19.304 19.000 0.014 0.000 1.044 186 A HN 0.260 nan 8.150 nan 0.000 0.498 187 V N 3.019 122.937 119.914 0.007 0.000 2.548 187 V HA -0.079 4.034 4.120 -0.012 0.000 0.249 187 V C 0.595 176.680 176.094 -0.015 0.000 1.055 187 V CA 1.489 63.786 62.300 -0.004 0.000 1.065 187 V CB -0.368 31.452 31.823 -0.005 0.000 0.681 187 V HN 0.608 nan 8.190 nan 0.000 0.462 188 V N -0.289 119.616 119.914 -0.014 0.000 2.623 188 V HA 0.797 4.910 4.120 -0.012 0.000 0.304 188 V C -0.411 175.680 176.094 -0.006 0.000 1.054 188 V CA -0.491 61.791 62.300 -0.030 0.000 0.882 188 V CB 1.466 33.258 31.823 -0.052 0.000 1.002 188 V HN 0.168 nan 8.190 nan 0.000 0.424 189 A N 3.524 126.357 122.820 0.022 0.000 2.323 189 A HA 0.841 5.154 4.320 -0.012 0.000 0.305 189 A C 0.037 177.672 177.584 0.085 0.000 1.275 189 A CA -0.359 51.732 52.037 0.091 0.000 0.804 189 A CB 0.951 20.064 19.000 0.188 0.000 1.152 189 A HN 1.041 nan 8.150 nan 0.000 0.487 190 S N 1.404 117.128 115.700 0.040 0.000 2.532 190 S HA 0.925 5.388 4.470 -0.012 0.000 0.301 190 S C -0.531 174.107 174.600 0.063 0.000 1.083 190 S CA -0.656 57.514 58.200 -0.048 0.000 1.025 190 S CB 1.318 64.441 63.200 -0.129 0.000 1.056 190 S HN 1.351 nan 8.310 nan 0.000 0.494 191 F N -0.767 119.224 119.950 0.068 0.000 2.613 191 F HA 0.915 5.436 4.527 -0.009 0.000 0.314 191 F C -1.367 174.381 175.800 -0.088 0.000 1.075 191 F CA -1.126 56.827 58.000 -0.080 0.000 0.945 191 F CB 1.107 40.142 39.000 0.058 0.000 1.310 191 F HN 0.736 nan 8.300 nan 0.000 0.467 192 D N 0.557 120.930 120.400 -0.045 0.000 2.661 192 D HA 0.751 5.383 4.640 -0.012 0.000 0.228 192 D C -1.661 174.586 176.300 -0.087 0.000 1.210 192 D CA -0.836 53.148 54.000 -0.027 0.000 0.826 192 D CB 2.014 42.758 40.800 -0.094 0.000 1.542 192 D HN 0.991 nan 8.370 nan 0.000 0.447 193 A N 0.685 123.490 122.820 -0.025 0.000 2.520 193 A HA 0.794 5.107 4.320 -0.012 0.000 0.298 193 A C -1.076 176.517 177.584 0.015 0.000 1.051 193 A CA -0.693 51.315 52.037 -0.048 0.000 0.690 193 A CB 2.100 20.833 19.000 -0.445 0.000 1.281 193 A HN 0.502 nan 8.150 nan 0.000 0.402 194 T N 1.953 116.587 114.554 0.133 0.000 2.921 194 T HA 0.692 5.035 4.350 -0.012 0.000 0.297 194 T C -1.083 173.815 174.700 0.330 0.000 1.013 194 T CA -0.177 61.940 62.100 0.027 0.000 0.990 194 T CB 0.721 69.582 68.868 -0.012 0.000 1.023 194 T HN 1.074 nan 8.240 nan 0.000 0.447 195 F N -0.092 119.934 119.950 0.128 0.000 2.588 195 F HA 0.835 5.356 4.527 -0.010 0.000 0.310 195 F C -0.133 175.787 175.800 0.199 0.000 1.082 195 F CA -1.104 57.048 58.000 0.255 0.000 0.929 195 F CB 1.216 40.369 39.000 0.255 0.000 1.254 195 F HN 0.509 nan 8.300 nan 0.000 0.455 196 T N 0.821 115.606 114.554 0.386 0.000 2.855 196 T HA 0.828 5.170 4.350 -0.012 0.000 0.281 196 T C -1.018 173.929 174.700 0.410 0.000 1.007 196 T CA -0.558 61.649 62.100 0.179 0.000 1.009 196 T CB 1.537 70.441 68.868 0.059 0.000 0.983 196 T HN 0.974 nan 8.240 nan 0.000 0.455 197 F N 1.159 121.255 119.950 0.244 0.000 2.631 197 F HA 0.815 5.335 4.527 -0.011 0.000 0.308 197 F C -2.002 173.939 175.800 0.235 0.000 1.097 197 F CA -1.871 56.297 58.000 0.278 0.000 0.952 197 F CB 1.514 40.743 39.000 0.382 0.000 1.307 197 F HN 0.602 nan 8.300 nan 0.000 0.450 198 L N 4.019 125.457 121.223 0.359 0.000 2.415 198 L HA 0.603 4.936 4.340 -0.012 0.000 0.268 198 L C -1.545 175.535 176.870 0.350 0.000 0.984 198 L CA -1.199 53.805 54.840 0.273 0.000 0.853 198 L CB 1.013 43.171 42.059 0.165 0.000 1.215 198 L HN 0.731 nan 8.230 nan 0.000 0.419 199 I N 5.012 125.847 120.570 0.440 0.000 2.312 199 I HA 0.388 4.551 4.170 -0.012 0.000 0.290 199 I C 0.001 176.246 176.117 0.214 0.000 1.008 199 I CA -0.237 61.266 61.300 0.339 0.000 1.226 199 I CB 0.989 39.239 38.000 0.417 0.000 1.371 199 I HN 0.533 nan 8.210 nan 0.000 0.468 200 K N 4.341 124.831 120.400 0.150 0.000 2.378 200 K HA 0.676 4.988 4.320 -0.012 0.000 0.252 200 K C -1.193 175.458 176.600 0.086 0.000 0.931 200 K CA -0.468 55.877 56.287 0.097 0.000 0.794 200 K CB 2.070 34.617 32.500 0.079 0.000 1.181 200 K HN 0.517 nan 8.250 nan 0.000 0.425 201 S N 0.529 116.269 115.700 0.067 0.000 2.546 201 S HA 0.270 4.732 4.470 -0.012 0.000 0.274 201 S C -0.222 174.409 174.600 0.053 0.000 1.121 201 S CA -0.604 57.638 58.200 0.071 0.000 0.887 201 S CB 1.419 64.673 63.200 0.091 0.000 1.094 201 S HN 0.637 nan 8.310 nan 0.000 0.474 202 S N 1.722 117.457 115.700 0.059 0.000 2.578 202 S HA 0.306 4.769 4.470 -0.012 0.000 0.231 202 S C -0.101 174.544 174.600 0.074 0.000 0.994 202 S CA -0.409 57.822 58.200 0.050 0.000 0.956 202 S CB -0.246 62.979 63.200 0.041 0.000 0.870 202 S HN 0.643 nan 8.310 nan 0.000 0.494 203 D N 2.582 123.049 120.400 0.111 0.000 2.378 203 D HA 0.247 4.879 4.640 -0.012 0.000 0.238 203 D C 1.007 177.401 176.300 0.158 0.000 1.180 203 D CA 0.130 54.240 54.000 0.184 0.000 0.895 203 D CB 0.711 41.691 40.800 0.300 0.000 1.192 203 D HN 0.091 nan 8.370 nan 0.000 0.438 204 S N -0.146 115.684 115.700 0.215 0.000 2.419 204 S HA -0.158 4.305 4.470 -0.012 0.000 0.235 204 S C 0.728 175.349 174.600 0.036 0.000 1.019 204 S CA 1.130 59.411 58.200 0.135 0.000 0.982 204 S CB -0.175 63.151 63.200 0.209 0.000 0.789 204 S HN 0.469 nan 8.310 nan 0.000 0.490 205 H N 0.386 119.399 119.070 -0.094 0.000 2.947 205 H HA 0.331 4.880 4.556 -0.012 0.000 0.354 205 H C -3.131 172.179 175.328 -0.030 0.000 1.085 205 H CA -2.089 53.839 56.048 -0.201 0.000 1.253 205 H CB 1.971 31.423 29.762 -0.517 0.000 1.757 205 H HN -0.062 nan 8.280 nan 0.000 0.523 206 P HA 0.397 nan 4.420 nan 0.000 0.271 206 P C -1.133 176.394 177.300 0.378 0.000 1.218 206 P CA -0.242 63.019 63.100 0.268 0.000 0.780 206 P CB 1.479 33.268 31.700 0.148 0.000 0.901 207 A N 1.666 124.631 122.820 0.242 0.000 2.612 207 A HA 0.425 4.738 4.320 -0.012 0.000 0.293 207 A C -0.083 177.554 177.584 0.089 0.000 1.075 207 A CA -0.448 51.685 52.037 0.160 0.000 0.680 207 A CB 0.868 19.839 19.000 -0.048 0.000 1.279 207 A HN 0.466 nan 8.150 nan 0.000 0.411 208 D N -0.345 120.087 120.400 0.054 0.000 2.454 208 D HA 0.407 5.040 4.640 -0.012 0.000 0.219 208 D C 0.733 177.090 176.300 0.095 0.000 1.081 208 D CA 1.534 55.567 54.000 0.056 0.000 0.867 208 D CB 1.387 42.179 40.800 -0.012 0.000 1.054 208 D HN 1.273 nan 8.370 nan 0.000 0.500 209 G N 0.527 109.376 108.800 0.082 0.000 2.369 209 G HA2 0.168 4.121 3.960 -0.012 0.000 0.307 209 G HA3 0.168 4.121 3.960 -0.012 0.000 0.307 209 G C -1.744 173.166 174.900 0.017 0.000 1.327 209 G CA -0.887 44.264 45.100 0.086 0.000 0.963 209 G HN 0.017 nan 8.290 nan 0.000 0.590 210 I N 0.388 120.944 120.570 -0.024 0.000 2.608 210 I HA 0.728 4.891 4.170 -0.012 0.000 0.295 210 I C 0.345 176.415 176.117 -0.077 0.000 1.049 210 I CA -0.976 60.267 61.300 -0.096 0.000 1.063 210 I CB 2.147 40.059 38.000 -0.148 0.000 1.248 210 I HN 1.040 nan 8.210 nan 0.000 0.424 211 A N 4.588 127.348 122.820 -0.100 0.000 2.435 211 A HA 0.714 5.027 4.320 -0.012 0.000 0.304 211 A C -1.366 176.201 177.584 -0.028 0.000 1.064 211 A CA -0.437 51.601 52.037 0.000 0.000 0.727 211 A CB 1.452 20.463 19.000 0.018 0.000 1.284 211 A HN 0.574 nan 8.150 nan 0.000 0.415 212 F N 2.642 122.598 119.950 0.010 0.000 2.394 212 F HA 0.718 5.242 4.527 -0.006 0.000 0.340 212 F C -0.735 175.171 175.800 0.176 0.000 1.105 212 F CA -1.023 56.989 58.000 0.018 0.000 1.124 212 F CB 0.647 39.790 39.000 0.238 0.000 1.145 212 F HN 0.575 nan 8.300 nan 0.000 0.505 213 F N 4.940 124.264 119.950 -1.044 0.000 2.626 213 F HA 0.790 5.309 4.527 -0.013 0.000 0.311 213 F C -1.982 173.296 175.800 -0.871 0.000 1.088 213 F CA -1.789 55.754 58.000 -0.761 0.000 0.949 213 F CB 1.060 39.813 39.000 -0.412 0.000 1.322 213 F HN 0.290 nan 8.300 nan 0.000 0.461 214 I N 2.522 122.834 120.570 -0.431 0.000 2.465 214 I HA 0.633 4.796 4.170 -0.012 0.000 0.291 214 I C -0.627 175.467 176.117 -0.038 0.000 1.014 214 I CA -0.650 60.446 61.300 -0.340 0.000 1.093 214 I CB 2.154 39.985 38.000 -0.281 0.000 1.267 214 I HN 0.881 nan 8.210 nan 0.000 0.431 215 S N 3.043 118.736 115.700 -0.012 0.000 2.661 215 S HA 0.499 4.962 4.470 -0.012 0.000 0.285 215 S C -0.725 173.898 174.600 0.038 0.000 1.138 215 S CA -1.122 57.121 58.200 0.071 0.000 0.855 215 S CB 1.415 64.729 63.200 0.189 0.000 1.136 215 S HN 0.749 nan 8.310 nan 0.000 0.484 216 N N 0.424 119.150 118.700 0.043 0.000 2.283 216 N HA 0.044 4.777 4.740 -0.012 0.000 0.236 216 N C 1.559 177.081 175.510 0.021 0.000 1.252 216 N CA 0.035 53.108 53.050 0.039 0.000 0.856 216 N CB -0.058 38.447 38.487 0.030 0.000 1.099 216 N HN 0.785 nan 8.380 nan 0.000 0.444 217 I N -2.328 118.252 120.570 0.016 0.000 2.226 217 I HA -0.221 3.942 4.170 -0.012 0.000 0.245 217 I C 0.921 177.012 176.117 -0.044 0.000 1.100 217 I CA 1.457 62.749 61.300 -0.012 0.000 1.374 217 I CB -0.563 37.418 38.000 -0.031 0.000 1.057 217 I HN 0.618 nan 8.210 nan 0.000 0.413 218 D N 1.592 121.967 120.400 -0.042 0.000 2.352 218 D HA 0.008 4.640 4.640 -0.012 0.000 0.236 218 D C 0.734 177.009 176.300 -0.041 0.000 1.148 218 D CA -0.069 53.899 54.000 -0.054 0.000 0.844 218 D CB -0.207 40.560 40.800 -0.054 0.000 0.933 218 D HN 0.300 nan 8.370 nan 0.000 0.507 219 S N 0.337 116.025 115.700 -0.021 0.000 2.549 219 S HA 0.286 4.748 4.470 -0.012 0.000 0.286 219 S C 0.163 174.741 174.600 -0.035 0.000 1.314 219 S CA -0.363 57.826 58.200 -0.020 0.000 1.062 219 S CB 0.343 63.560 63.200 0.028 0.000 0.865 219 S HN 0.443 nan 8.310 nan 0.000 0.498 220 S N 4.316 119.976 115.700 -0.066 0.000 2.667 220 S HA 0.587 5.049 4.470 -0.012 0.000 0.292 220 S C -0.377 174.154 174.600 -0.116 0.000 1.126 220 S CA -1.063 57.092 58.200 -0.076 0.000 0.881 220 S CB 0.546 63.707 63.200 -0.066 0.000 1.132 220 S HN 0.694 nan 8.310 nan 0.000 0.492 221 I N 2.445 122.943 120.570 -0.119 0.000 2.662 221 I HA 0.158 4.321 4.170 -0.012 0.000 0.285 221 I C -2.154 173.889 176.117 -0.123 0.000 1.161 221 I CA -1.335 59.875 61.300 -0.149 0.000 1.415 221 I CB -0.121 37.804 38.000 -0.125 0.000 1.385 221 I HN 0.433 nan 8.210 nan 0.000 0.552 222 P HA 0.025 nan 4.420 nan 0.000 0.268 222 P C -0.337 176.920 177.300 -0.070 0.000 1.204 222 P CA -0.328 62.718 63.100 -0.091 0.000 0.768 222 P CB 0.460 32.109 31.700 -0.085 0.000 0.842 223 S N 1.781 117.449 115.700 -0.052 0.000 2.560 223 S HA 0.343 4.805 4.470 -0.012 0.000 0.284 223 S C 1.214 175.791 174.600 -0.038 0.000 1.327 223 S CA 0.233 58.407 58.200 -0.045 0.000 1.055 223 S CB -0.427 62.752 63.200 -0.036 0.000 0.868 223 S HN 1.009 nan 8.310 nan 0.000 0.506 224 G N 1.592 110.368 108.800 -0.039 0.000 2.160 224 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.251 224 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.251 224 G C 0.432 175.313 174.900 -0.032 0.000 1.008 224 G CA 0.370 45.450 45.100 -0.033 0.000 0.724 224 G HN 1.903 nan 8.290 nan 0.000 0.514 225 S N -0.541 115.131 115.700 -0.046 0.000 2.583 225 S HA 0.444 4.906 4.470 -0.012 0.000 0.239 225 S C 1.105 175.671 174.600 -0.056 0.000 0.966 225 S CA 0.782 58.953 58.200 -0.048 0.000 0.973 225 S CB 0.177 63.331 63.200 -0.077 0.000 0.794 225 S HN 1.446 nan 8.310 nan 0.000 0.463 226 T N -1.243 113.279 114.554 -0.054 0.000 2.698 226 T HA 0.597 4.939 4.350 -0.012 0.000 0.295 226 T C 1.278 175.947 174.700 -0.052 0.000 1.007 226 T CA 0.156 62.222 62.100 -0.057 0.000 0.980 226 T CB -0.009 68.825 68.868 -0.057 0.000 1.036 226 T HN 1.327 nan 8.240 nan 0.000 0.526 227 G N 1.657 110.420 108.800 -0.062 0.000 2.550 227 G HA2 -0.361 3.591 3.960 -0.012 0.000 0.277 227 G HA3 -0.361 3.591 3.960 -0.012 0.000 0.277 227 G C 0.776 175.650 174.900 -0.044 0.000 1.190 227 G CA 0.719 45.774 45.100 -0.076 0.000 0.971 227 G HN 1.245 nan 8.290 nan 0.000 0.559 228 R N 0.742 121.224 120.500 -0.029 0.000 2.293 228 R HA 0.168 4.501 4.340 -0.012 0.000 0.219 228 R C 2.188 178.514 176.300 0.044 0.000 1.091 228 R CA 1.759 57.872 56.100 0.022 0.000 1.004 228 R CB -0.320 30.005 30.300 0.043 0.000 0.865 228 R HN 0.509 nan 8.270 nan 0.000 0.469 229 L N 0.597 121.840 121.223 0.033 0.000 2.529 229 L HA 0.194 4.526 4.340 -0.012 0.000 0.223 229 L C 0.748 177.652 176.870 0.056 0.000 1.113 229 L CA 0.046 54.934 54.840 0.079 0.000 0.861 229 L CB -0.052 42.045 42.059 0.064 0.000 1.012 229 L HN 0.187 nan 8.230 nan 0.000 0.461 230 L N 0.399 121.617 121.223 -0.007 0.000 4.089 230 L HA -0.251 4.081 4.340 -0.012 0.000 0.408 230 L C 1.094 177.880 176.870 -0.141 0.000 1.184 230 L CA 0.205 55.015 54.840 -0.051 0.000 0.947 230 L CB -2.269 39.783 42.059 -0.011 0.000 2.066 230 L HN 0.509 nan 8.230 nan 0.000 0.851 231 G N -0.921 107.790 108.800 -0.148 0.000 2.175 231 G HA2 -0.344 3.608 3.960 -0.012 0.000 0.265 231 G HA3 -0.344 3.608 3.960 -0.012 0.000 0.265 231 G C 0.682 175.353 174.900 -0.381 0.000 0.979 231 G CA 0.740 45.703 45.100 -0.230 0.000 0.663 231 G HN 0.453 nan 8.290 nan 0.000 0.533 232 L N -2.381 118.603 121.223 -0.398 0.000 2.467 232 L HA 0.484 4.817 4.340 -0.012 0.000 0.213 232 L C 0.690 177.018 176.870 -0.903 0.000 1.053 232 L CA 0.253 54.640 54.840 -0.754 0.000 0.847 232 L CB 0.201 41.765 42.059 -0.824 0.000 1.075 232 L HN 0.132 nan 8.230 nan 0.000 0.479 233 F N -0.341 119.523 119.950 -0.143 0.000 2.563 233 F HA 0.392 4.909 4.527 -0.016 0.000 0.316 233 F C -1.695 174.058 175.800 -0.078 0.000 1.076 233 F CA -2.054 55.888 58.000 -0.096 0.000 0.921 233 F CB 0.878 39.836 39.000 -0.071 0.000 1.209 233 F HN -0.302 nan 8.300 nan 0.000 0.462 234 P HA 0.017 nan 4.420 nan 0.000 0.236 234 P C -0.866 176.465 177.300 0.052 0.000 1.177 234 P CA 1.080 64.209 63.100 0.050 0.000 0.773 234 P CB 0.172 31.892 31.700 0.034 0.000 0.878 235 D N -2.766 117.684 120.400 0.083 0.000 2.738 235 D HA 0.404 5.037 4.640 -0.012 0.000 0.308 235 D C -0.520 175.782 176.300 0.003 0.000 1.311 235 D CA -0.801 53.218 54.000 0.033 0.000 0.799 235 D CB -0.197 40.611 40.800 0.013 0.000 1.332 235 D HN -0.198 nan 8.370 nan 0.000 0.441 236 A N -0.433 122.368 122.820 -0.033 0.000 2.460 236 A HA 0.301 4.613 4.320 -0.012 0.000 0.258 236 A C 0.124 177.645 177.584 -0.105 0.000 1.300 236 A CA -0.418 51.573 52.037 -0.075 0.000 0.913 236 A CB -1.298 17.674 19.000 -0.045 0.000 1.031 236 A HN 0.455 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.644 118.700 -0.094 0.000 1.763 237 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 237 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667