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 3bwk_1_D DATA FIRST_RESID 8 DATA SEQUENCE YEANYEDVIK KYKPADAKLD RIAYDWRLHG GVTPVKDQAL cGSCWAFSSV DATA SEQUENCE GSVESQYAIR KKALFLFSEQ ELVDcSVKNN GcYGGYITNA FDDMIDLGGL DATA SEQUENCE cSQDDYPYVS NLPETcNLKR cNERYTIKSY VSIPDDKFKE ALRYLGPISI DATA SEQUENCE SIAASDDFAF YRGGFYDGEc GAAPNHAVIL VGYGMKXXXX XXXXXXXKFY DATA SEQUENCE YYIIKNSWGS DWGEGGYINL ETDENGYKKT cSIGTEAYVP LL 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.694 175.900 -0.343 0.000 1.272 8 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 8 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 9 E N 1.080 121.139 120.200 -0.235 0.000 2.373 9 E HA 0.703 5.276 4.350 0.371 0.000 0.263 9 E C -0.740 175.723 176.600 -0.228 0.000 1.073 9 E CA -0.185 55.916 56.400 -0.499 0.000 0.894 9 E CB 1.006 30.535 29.700 -0.285 0.000 1.008 9 E HN 0.654 nan 8.360 nan 0.000 0.420 10 A N 3.009 125.703 122.820 -0.210 0.000 2.282 10 A HA 0.413 4.955 4.320 0.371 0.000 0.324 10 A C -0.621 176.943 177.584 -0.032 0.000 1.119 10 A CA -0.680 51.303 52.037 -0.090 0.000 0.880 10 A CB 1.054 20.009 19.000 -0.075 0.000 1.294 10 A HN 0.719 nan 8.150 nan 0.000 0.493 11 N N -1.178 117.517 118.700 -0.008 0.000 2.400 11 N HA 0.311 5.274 4.740 0.371 0.000 0.288 11 N C 0.162 175.701 175.510 0.048 0.000 1.024 11 N CA -0.433 52.635 53.050 0.030 0.000 0.894 11 N CB 0.739 39.235 38.487 0.016 0.000 1.173 11 N HN 0.584 nan 8.380 nan 0.000 0.487 12 Y N 2.796 123.085 120.300 -0.018 0.000 2.181 12 Y HA -0.117 4.660 4.550 0.378 0.000 0.288 12 Y C 1.366 177.266 175.900 -0.001 0.000 1.146 12 Y CA 1.910 60.002 58.100 -0.014 0.000 1.164 12 Y CB 0.192 38.647 38.460 -0.007 0.000 0.982 12 Y HN 0.721 nan 8.280 nan 0.000 0.515 13 E N -0.475 119.716 120.200 -0.015 0.000 2.150 13 E HA -0.185 4.387 4.350 0.371 0.000 0.193 13 E C 1.691 178.223 176.600 -0.112 0.000 0.985 13 E CA 1.073 57.428 56.400 -0.075 0.000 0.814 13 E CB -0.083 29.631 29.700 0.023 0.000 0.752 13 E HN 0.570 nan 8.360 nan 0.000 0.466 14 D N 0.433 120.788 120.400 -0.076 0.000 2.097 14 D HA -0.110 4.753 4.640 0.371 0.000 0.197 14 D C 2.141 178.399 176.300 -0.069 0.000 0.984 14 D CA 0.815 54.780 54.000 -0.058 0.000 0.826 14 D CB -0.094 40.687 40.800 -0.030 0.000 0.973 14 D HN 0.020 nan 8.370 nan 0.000 0.460 15 V N 1.194 121.040 119.914 -0.113 0.000 2.307 15 V HA -0.201 4.142 4.120 0.371 0.000 0.245 15 V C 2.438 178.470 176.094 -0.102 0.000 1.045 15 V CA 0.983 63.229 62.300 -0.090 0.000 1.024 15 V CB -0.215 31.505 31.823 -0.171 0.000 0.651 15 V HN 0.084 nan 8.190 nan 0.000 0.449 16 I N -0.287 120.074 120.570 -0.349 0.000 2.353 16 I HA -0.149 4.243 4.170 0.371 0.000 0.248 16 I C 2.329 178.366 176.117 -0.133 0.000 1.119 16 I CA 1.602 62.720 61.300 -0.304 0.000 1.417 16 I CB -0.431 37.219 38.000 -0.583 0.000 1.078 16 I HN 0.185 nan 8.210 nan 0.000 0.421 17 K N 0.205 120.530 120.400 -0.125 0.000 2.103 17 K HA -0.258 4.285 4.320 0.371 0.000 0.207 17 K C 2.150 178.717 176.600 -0.056 0.000 1.048 17 K CA 1.748 57.985 56.287 -0.085 0.000 0.930 17 K CB -0.206 32.253 32.500 -0.069 0.000 0.716 17 K HN 0.328 nan 8.250 nan 0.000 0.444 18 K N -0.127 120.266 120.400 -0.012 0.000 2.116 18 K HA -0.122 4.421 4.320 0.371 0.000 0.203 18 K C 1.484 178.061 176.600 -0.038 0.000 1.052 18 K CA 1.205 57.483 56.287 -0.016 0.000 0.952 18 K CB 0.031 32.540 32.500 0.016 0.000 0.729 18 K HN 0.072 nan 8.250 nan 0.000 0.446 19 Y N 0.931 121.183 120.300 -0.081 0.000 2.476 19 Y HA 0.174 4.948 4.550 0.372 0.000 0.283 19 Y C 0.551 176.412 175.900 -0.066 0.000 1.109 19 Y CA 0.359 58.439 58.100 -0.034 0.000 1.246 19 Y CB 0.455 38.922 38.460 0.013 0.000 1.068 19 Y HN -0.118 nan 8.280 nan 0.000 0.552 20 K N 2.146 122.509 120.400 -0.062 0.000 2.312 20 K HA 0.199 4.741 4.320 0.371 0.000 0.287 20 K C -2.707 173.732 176.600 -0.269 0.000 1.062 20 K CA -1.981 54.059 56.287 -0.413 0.000 0.934 20 K CB 0.588 32.714 32.500 -0.623 0.000 1.027 20 K HN -0.109 nan 8.250 nan 0.000 0.478 21 P HA -0.045 nan 4.420 nan 0.000 0.267 21 P C -1.194 176.026 177.300 -0.134 0.000 1.200 21 P CA -0.159 62.866 63.100 -0.125 0.000 0.772 21 P CB 0.759 32.423 31.700 -0.060 0.000 0.855 22 A N 2.963 125.730 122.820 -0.089 0.000 2.548 22 A HA 0.089 4.632 4.320 0.371 0.000 0.247 22 A C 0.614 178.163 177.584 -0.059 0.000 1.067 22 A CA 0.229 52.223 52.037 -0.072 0.000 0.757 22 A CB -0.828 18.141 19.000 -0.052 0.000 0.996 22 A HN 0.742 nan 8.150 nan 0.000 0.504 23 D N -0.736 119.629 120.400 -0.058 0.000 2.945 23 D HA -0.188 4.675 4.640 0.371 0.000 0.225 23 D C 0.445 176.726 176.300 -0.031 0.000 1.158 23 D CA 1.532 55.510 54.000 -0.038 0.000 0.805 23 D CB -1.994 38.792 40.800 -0.022 0.000 1.098 23 D HN 1.112 nan 8.370 nan 0.000 0.426 24 A N 0.049 122.833 122.820 -0.059 0.000 2.366 24 A HA 0.463 5.005 4.320 0.371 0.000 0.249 24 A C 0.608 178.201 177.584 0.016 0.000 1.084 24 A CA 0.210 52.234 52.037 -0.021 0.000 0.794 24 A CB 0.779 19.734 19.000 -0.075 0.000 1.034 24 A HN 0.114 nan 8.150 nan 0.000 0.491 25 K N 0.748 121.201 120.400 0.088 0.000 2.471 25 K HA 0.397 4.940 4.320 0.371 0.000 0.252 25 K C -1.425 175.268 176.600 0.154 0.000 0.938 25 K CA -0.805 55.539 56.287 0.095 0.000 0.796 25 K CB 2.054 34.586 32.500 0.053 0.000 1.161 25 K HN 0.493 nan 8.250 nan 0.000 0.425 26 L N 2.760 124.087 121.223 0.173 0.000 2.462 26 L HA 0.083 4.645 4.340 0.371 0.000 0.272 26 L C -0.369 176.544 176.870 0.071 0.000 1.166 26 L CA 0.329 55.255 54.840 0.144 0.000 0.880 26 L CB 0.207 42.353 42.059 0.145 0.000 1.142 26 L HN 0.507 nan 8.230 nan 0.000 0.473 27 D N 3.885 124.316 120.400 0.051 0.000 2.339 27 D HA 0.157 5.020 4.640 0.371 0.000 0.241 27 D C 0.863 177.257 176.300 0.157 0.000 1.183 27 D CA 0.161 54.205 54.000 0.073 0.000 0.859 27 D CB 0.609 41.440 40.800 0.051 0.000 1.067 27 D HN 0.517 nan 8.370 nan 0.000 0.484 28 R N 3.001 123.558 120.500 0.096 0.000 2.310 28 R HA 0.209 4.772 4.340 0.371 0.000 0.202 28 R C 1.412 177.802 176.300 0.150 0.000 0.933 28 R CA 0.237 56.352 56.100 0.026 0.000 1.054 28 R CB 0.294 30.529 30.300 -0.109 0.000 0.985 28 R HN 0.556 nan 8.270 nan 0.000 0.489 29 I N -0.150 120.549 120.570 0.215 0.000 2.296 29 I HA 0.027 4.420 4.170 0.371 0.000 0.242 29 I C 0.728 176.948 176.117 0.172 0.000 1.087 29 I CA 0.398 61.815 61.300 0.194 0.000 1.393 29 I CB 0.172 38.233 38.000 0.102 0.000 1.093 29 I HN -0.026 nan 8.210 nan 0.000 0.421 30 A N -0.437 122.441 122.820 0.095 0.000 2.517 30 A HA 0.668 5.210 4.320 0.371 0.000 0.297 30 A C -1.856 175.508 177.584 -0.367 0.000 1.050 30 A CA -0.185 51.752 52.037 -0.167 0.000 0.694 30 A CB 1.185 20.100 19.000 -0.142 0.000 1.277 30 A HN 0.180 nan 8.150 nan 0.000 0.400 31 Y N 1.437 121.146 120.300 -0.985 0.000 2.348 31 Y HA 0.524 5.295 4.550 0.368 0.000 0.321 31 Y C -1.771 173.761 175.900 -0.614 0.000 1.163 31 Y CA -0.668 56.944 58.100 -0.814 0.000 1.070 31 Y CB 1.888 39.776 38.460 -0.952 0.000 1.250 31 Y HN 0.682 nan 8.280 nan 0.000 0.425 32 D N 4.463 124.362 120.400 -0.835 0.000 2.505 32 D HA 0.153 5.016 4.640 0.371 0.000 0.250 32 D C -0.194 175.859 176.300 -0.413 0.000 1.164 32 D CA -0.378 53.364 54.000 -0.429 0.000 0.870 32 D CB 0.708 41.348 40.800 -0.266 0.000 1.160 32 D HN 0.732 nan 8.370 nan 0.000 0.549 33 W N 2.674 123.898 121.300 -0.126 0.000 2.421 33 W HA -0.018 4.862 4.660 0.366 0.000 0.270 33 W C 2.150 178.653 176.519 -0.027 0.000 1.233 33 W CA 0.034 57.377 57.345 -0.004 0.000 1.226 33 W CB 0.216 29.744 29.460 0.113 0.000 1.121 33 W HN 0.336 nan 8.180 nan 0.000 0.579 34 R N 0.028 120.599 120.500 0.117 0.000 2.127 34 R HA -0.155 4.407 4.340 0.371 0.000 0.238 34 R C 1.776 178.038 176.300 -0.063 0.000 1.134 34 R CA 1.206 57.319 56.100 0.022 0.000 0.975 34 R CB -0.630 29.618 30.300 -0.088 0.000 0.865 34 R HN 0.312 nan 8.270 nan 0.000 0.447 35 L N -0.783 120.315 121.223 -0.208 0.000 2.446 35 L HA 0.000 4.563 4.340 0.371 0.000 0.219 35 L C 1.047 177.603 176.870 -0.524 0.000 1.116 35 L CA 0.533 55.121 54.840 -0.421 0.000 0.844 35 L CB 0.059 41.725 42.059 -0.655 0.000 0.970 35 L HN 0.271 nan 8.230 nan 0.000 0.457 36 H N -0.422 118.617 119.070 -0.052 0.000 2.510 36 H HA 0.293 5.071 4.556 0.370 0.000 0.266 36 H C 0.979 176.479 175.328 0.287 0.000 1.146 36 H CA 0.611 56.675 56.048 0.025 0.000 0.993 36 H CB 0.923 30.557 29.762 -0.213 0.000 1.727 36 H HN 0.288 nan 8.280 nan 0.000 0.590 37 G N 0.811 109.796 108.800 0.309 0.000 2.142 37 G HA2 -0.235 3.947 3.960 0.371 0.000 0.225 37 G HA3 -0.235 3.947 3.960 0.371 0.000 0.225 37 G C 0.981 176.057 174.900 0.293 0.000 1.015 37 G CA 0.244 45.506 45.100 0.270 0.000 0.716 37 G HN 0.614 nan 8.290 nan 0.000 0.508 38 G N -1.338 107.677 108.800 0.359 0.000 3.441 38 G HA2 0.527 4.709 3.960 0.371 0.000 0.263 38 G HA3 0.527 4.709 3.960 0.371 0.000 0.263 38 G C -0.025 174.925 174.900 0.084 0.000 1.014 38 G CA 0.629 45.806 45.100 0.130 0.000 0.833 38 G HN 1.070 nan 8.290 nan 0.000 0.514 39 V N 1.918 121.922 119.914 0.151 0.000 2.577 39 V HA 0.485 4.827 4.120 0.371 0.000 0.303 39 V C 0.310 176.468 176.094 0.106 0.000 1.042 39 V CA -0.801 61.582 62.300 0.138 0.000 0.872 39 V CB 1.315 33.264 31.823 0.209 0.000 0.998 39 V HN 0.296 nan 8.190 nan 0.000 0.423 40 T N 3.258 117.856 114.554 0.074 0.000 2.874 40 T HA 0.575 5.147 4.350 0.371 0.000 0.281 40 T C -2.465 172.273 174.700 0.063 0.000 0.994 40 T CA -1.801 60.323 62.100 0.041 0.000 1.015 40 T CB 1.077 69.937 68.868 -0.013 0.000 1.028 40 T HN 0.437 nan 8.240 nan 0.000 0.523 41 P HA 0.141 nan 4.420 nan 0.000 0.269 41 P C -0.053 177.269 177.300 0.037 0.000 1.211 41 P CA -0.557 62.577 63.100 0.056 0.000 0.781 41 P CB 0.167 31.884 31.700 0.029 0.000 0.877 42 V N 1.745 121.678 119.914 0.032 0.000 2.637 42 V HA 0.182 4.525 4.120 0.371 0.000 0.296 42 V C 0.013 176.094 176.094 -0.021 0.000 1.046 42 V CA 0.219 62.497 62.300 -0.037 0.000 1.066 42 V CB -0.015 31.732 31.823 -0.127 0.000 0.968 42 V HN 0.371 nan 8.190 nan 0.000 0.483 43 K N 3.782 124.159 120.400 -0.039 0.000 2.288 43 K HA 0.535 5.078 4.320 0.371 0.000 0.234 43 K C -1.218 175.279 176.600 -0.172 0.000 1.037 43 K CA -0.870 55.397 56.287 -0.033 0.000 0.914 43 K CB 1.149 33.724 32.500 0.126 0.000 1.197 43 K HN 0.808 nan 8.250 nan 0.000 0.471 44 D N 0.987 121.246 120.400 -0.234 0.000 2.788 44 D HA 0.046 4.909 4.640 0.371 0.000 0.247 44 D C 0.216 176.241 176.300 -0.460 0.000 1.236 44 D CA -0.295 53.541 54.000 -0.273 0.000 0.898 44 D CB 1.476 42.237 40.800 -0.065 0.000 1.401 44 D HN 0.523 nan 8.370 nan 0.000 0.549 45 Q N 2.937 122.339 119.800 -0.663 0.000 2.436 45 Q HA 0.233 4.796 4.340 0.371 0.000 0.209 45 Q C 1.118 177.167 176.000 0.081 0.000 0.965 45 Q CA 0.576 56.088 55.803 -0.485 0.000 0.910 45 Q CB -0.135 28.319 28.738 -0.473 0.000 0.980 45 Q HN 0.527 nan 8.270 nan 0.000 0.491 46 A N 1.363 124.194 122.820 0.018 0.000 5.938 46 A HA -0.260 4.282 4.320 0.371 0.000 0.284 46 A C 0.045 177.614 177.584 -0.024 0.000 1.994 46 A CA 0.731 52.787 52.037 0.031 0.000 0.717 46 A CB -1.334 17.727 19.000 0.102 0.000 1.191 46 A HN 0.488 nan 8.150 nan 0.000 0.377 47 L N 0.171 121.375 121.223 -0.032 0.000 2.423 47 L HA 0.541 5.104 4.340 0.371 0.000 0.249 47 L C 0.090 176.923 176.870 -0.062 0.000 1.276 47 L CA 0.619 55.417 54.840 -0.069 0.000 1.199 47 L CB -0.532 41.486 42.059 -0.069 0.000 1.407 47 L HN 1.427 nan 8.230 nan 0.000 0.410 48 c N 1.481 120.057 118.600 -0.040 0.000 3.006 48 c HA 0.627 5.420 4.570 0.371 0.000 0.359 48 c C 1.186 175.281 174.090 0.009 0.000 1.103 48 c CA -0.514 55.805 56.329 -0.016 0.000 1.286 48 c CB 1.196 43.738 42.510 0.054 0.000 1.694 48 c HN 0.778 nan 8.230 nan 0.000 0.511 49 G N 3.325 112.126 108.800 0.001 0.000 3.452 49 G HA2 0.239 4.421 3.960 0.371 0.000 0.258 49 G HA3 0.239 4.421 3.960 0.371 0.000 0.258 49 G C 0.857 175.867 174.900 0.184 0.000 1.305 49 G CA 0.556 45.699 45.100 0.072 0.000 1.514 49 G HN 1.312 nan 8.290 nan 0.000 0.593 50 S N -1.050 114.713 115.700 0.105 0.000 2.622 50 S HA -0.046 4.646 4.470 0.371 0.000 0.236 50 S C 2.197 176.676 174.600 -0.202 0.000 0.956 50 S CA 0.177 58.294 58.200 -0.137 0.000 0.971 50 S CB -0.986 62.231 63.200 0.030 0.000 0.782 50 S HN 0.697 nan 8.310 nan 0.000 0.468 51 C N 1.114 120.444 119.300 0.049 0.000 2.398 51 C HA -0.108 4.575 4.460 0.371 0.000 0.279 51 C C 2.648 177.638 174.990 0.000 0.000 1.250 51 C CA 0.581 59.670 59.018 0.118 0.000 1.786 51 C CB -2.077 25.879 27.740 0.360 0.000 2.018 51 C HN 0.897 nan 8.230 nan 0.000 0.494 52 W N 2.153 123.470 121.300 0.028 0.000 2.374 52 W HA 0.091 4.972 4.660 0.369 0.000 0.288 52 W C 2.188 178.626 176.519 -0.136 0.000 1.218 52 W CA 1.194 58.489 57.345 -0.084 0.000 1.245 52 W CB -1.409 27.980 29.460 -0.118 0.000 1.126 52 W HN 0.484 nan 8.180 nan 0.000 0.545 53 A N 0.890 123.139 122.820 -0.952 0.000 1.898 53 A HA -0.023 4.520 4.320 0.371 0.000 0.214 53 A C 1.865 179.093 177.584 -0.592 0.000 1.183 53 A CA 1.160 52.632 52.037 -0.942 0.000 0.622 53 A CB -1.375 16.787 19.000 -1.398 0.000 0.824 53 A HN 0.164 nan 8.150 nan 0.000 0.444 54 F N 0.264 119.948 119.950 -0.444 0.000 2.171 54 F HA -0.150 4.599 4.527 0.370 0.000 0.300 54 F C 2.972 178.627 175.800 -0.241 0.000 1.090 54 F CA 1.619 59.429 58.000 -0.317 0.000 1.293 54 F CB -0.354 38.468 39.000 -0.295 0.000 1.013 54 F HN 0.272 nan 8.300 nan 0.000 0.486 55 S N -0.310 115.344 115.700 -0.077 0.000 2.345 55 S HA -0.179 4.513 4.470 0.371 0.000 0.220 55 S C 2.407 176.944 174.600 -0.104 0.000 1.031 55 S CA 1.725 59.868 58.200 -0.096 0.000 0.996 55 S CB -0.683 62.451 63.200 -0.111 0.000 0.882 55 S HN 0.441 nan 8.310 nan 0.000 0.445 56 S N 0.914 116.487 115.700 -0.211 0.000 2.355 56 S HA -0.034 4.659 4.470 0.371 0.000 0.222 56 S C 1.912 176.429 174.600 -0.138 0.000 1.031 56 S CA 1.312 59.295 58.200 -0.361 0.000 0.993 56 S CB -1.025 61.690 63.200 -0.810 0.000 0.859 56 S HN 0.352 nan 8.310 nan 0.000 0.453 57 V N 2.683 122.489 119.914 -0.179 0.000 2.295 57 V HA -0.057 4.285 4.120 0.371 0.000 0.246 57 V C 2.960 179.058 176.094 0.006 0.000 1.049 57 V CA 1.871 64.115 62.300 -0.092 0.000 1.024 57 V CB -1.785 29.908 31.823 -0.216 0.000 0.648 57 V HN 0.650 nan 8.190 nan 0.000 0.447 58 G N 0.401 109.178 108.800 -0.039 0.000 2.469 58 G HA2 -0.326 3.857 3.960 0.371 0.000 0.219 58 G HA3 -0.326 3.857 3.960 0.371 0.000 0.219 58 G C 1.872 176.802 174.900 0.049 0.000 1.150 58 G CA 1.568 46.670 45.100 0.002 0.000 0.763 58 G HN 0.659 nan 8.290 nan 0.000 0.561 59 S N 0.158 115.904 115.700 0.076 0.000 2.399 59 S HA -0.078 4.615 4.470 0.371 0.000 0.231 59 S C 2.260 176.944 174.600 0.140 0.000 1.022 59 S CA 1.451 59.715 58.200 0.107 0.000 0.983 59 S CB -0.370 62.934 63.200 0.173 0.000 0.803 59 S HN 0.138 nan 8.310 nan 0.000 0.480 60 V N 2.159 122.197 119.914 0.207 0.000 2.453 60 V HA -0.098 4.245 4.120 0.371 0.000 0.247 60 V C 2.717 179.025 176.094 0.357 0.000 1.048 60 V CA 1.847 64.309 62.300 0.270 0.000 1.049 60 V CB -0.910 31.050 31.823 0.228 0.000 0.672 60 V HN 0.517 nan 8.190 nan 0.000 0.457 61 E N 0.478 120.837 120.200 0.265 0.000 2.085 61 E HA -0.198 4.374 4.350 0.371 0.000 0.194 61 E C 2.448 179.118 176.600 0.118 0.000 0.994 61 E CA 1.707 58.171 56.400 0.108 0.000 0.801 61 E CB -0.229 29.443 29.700 -0.046 0.000 0.743 61 E HN 0.521 nan 8.360 nan 0.000 0.453 62 S N 0.598 116.345 115.700 0.078 0.000 2.368 62 S HA -0.169 4.523 4.470 0.371 0.000 0.225 62 S C 1.913 176.502 174.600 -0.018 0.000 1.030 62 S CA 0.883 59.085 58.200 0.003 0.000 0.999 62 S CB -0.114 63.048 63.200 -0.063 0.000 0.844 62 S HN 0.200 nan 8.310 nan 0.000 0.459 63 Q N 0.042 119.865 119.800 0.039 0.000 2.050 63 Q HA -0.044 4.518 4.340 0.371 0.000 0.202 63 Q C 1.894 177.925 176.000 0.052 0.000 0.980 63 Q CA 1.489 57.300 55.803 0.014 0.000 0.840 63 Q CB -0.607 28.156 28.738 0.040 0.000 0.898 63 Q HN 0.620 nan 8.270 nan 0.000 0.424 64 Y N 0.541 120.850 120.300 0.014 0.000 2.207 64 Y HA -0.238 4.533 4.550 0.370 0.000 0.287 64 Y C 2.319 178.272 175.900 0.087 0.000 1.156 64 Y CA 1.323 59.407 58.100 -0.028 0.000 1.182 64 Y CB -0.495 37.872 38.460 -0.155 0.000 0.979 64 Y HN 0.164 nan 8.280 nan 0.000 0.521 65 A N -0.126 122.850 122.820 0.260 0.000 1.898 65 A HA -0.150 4.392 4.320 0.371 0.000 0.216 65 A C 2.213 179.890 177.584 0.155 0.000 1.181 65 A CA 1.811 53.981 52.037 0.222 0.000 0.620 65 A CB -0.972 18.116 19.000 0.147 0.000 0.819 65 A HN 0.457 nan 8.150 nan 0.000 0.442 66 I N -1.092 119.522 120.570 0.072 0.000 2.252 66 I HA -0.186 4.206 4.170 0.371 0.000 0.245 66 I C 2.632 178.807 176.117 0.098 0.000 1.102 66 I CA 0.941 62.284 61.300 0.072 0.000 1.385 66 I CB -0.204 37.739 38.000 -0.096 0.000 1.064 66 I HN 0.150 nan 8.210 nan 0.000 0.414 67 R N 0.988 121.518 120.500 0.050 0.000 2.090 67 R HA 0.038 4.601 4.340 0.371 0.000 0.219 67 R C 1.931 178.256 176.300 0.042 0.000 1.100 67 R CA 1.019 57.133 56.100 0.024 0.000 0.991 67 R CB -0.424 29.842 30.300 -0.058 0.000 0.893 67 R HN 0.315 nan 8.270 nan 0.000 0.443 68 K N 0.350 120.797 120.400 0.079 0.000 2.361 68 K HA 0.123 4.665 4.320 0.371 0.000 0.194 68 K C -0.086 176.654 176.600 0.235 0.000 1.032 68 K CA -0.030 56.361 56.287 0.174 0.000 1.048 68 K CB 0.404 33.054 32.500 0.251 0.000 0.842 68 K HN -0.037 nan 8.250 nan 0.000 0.526 69 K N -0.114 120.411 120.400 0.208 0.000 3.125 69 K HA -0.211 4.332 4.320 0.371 0.000 0.268 69 K C -0.969 175.722 176.600 0.152 0.000 1.078 69 K CA 0.387 56.775 56.287 0.168 0.000 0.775 69 K CB -1.434 31.145 32.500 0.130 0.000 1.253 69 K HN 0.341 nan 8.250 nan 0.000 0.486 70 A N 0.147 123.084 122.820 0.196 0.000 2.612 70 A HA 0.662 5.205 4.320 0.371 0.000 0.293 70 A C -1.422 176.172 177.584 0.017 0.000 1.075 70 A CA -0.889 51.172 52.037 0.040 0.000 0.680 70 A CB 1.278 20.228 19.000 -0.084 0.000 1.279 70 A HN 0.193 nan 8.150 nan 0.000 0.411 71 L N 1.189 122.321 121.223 -0.151 0.000 2.281 71 L HA 0.709 5.271 4.340 0.371 0.000 0.285 71 L C -1.632 175.000 176.870 -0.397 0.000 1.074 71 L CA -0.195 54.561 54.840 -0.140 0.000 0.817 71 L CB 0.054 42.044 42.059 -0.115 0.000 1.168 71 L HN 0.552 nan 8.230 nan 0.000 0.434 72 F N 5.291 125.056 119.950 -0.308 0.000 2.482 72 F HA 0.487 5.236 4.527 0.371 0.000 0.331 72 F C -0.388 174.904 175.800 -0.847 0.000 1.115 72 F CA -0.571 57.048 58.000 -0.635 0.000 0.955 72 F CB 1.589 40.032 39.000 -0.927 0.000 1.136 72 F HN 0.199 nan 8.300 nan 0.000 0.452 73 L N 4.450 125.322 121.223 -0.585 0.000 2.287 73 L HA 0.507 5.070 4.340 0.371 0.000 0.287 73 L C -0.740 175.817 176.870 -0.521 0.000 1.022 73 L CA -0.369 54.171 54.840 -0.499 0.000 0.814 73 L CB 0.809 42.724 42.059 -0.240 0.000 1.217 73 L HN 0.534 nan 8.230 nan 0.000 0.420 74 F N 0.240 120.080 119.950 -0.183 0.000 2.509 74 F HA 0.361 5.110 4.527 0.370 0.000 0.334 74 F C 0.799 176.486 175.800 -0.188 0.000 1.060 74 F CA -0.904 56.971 58.000 -0.208 0.000 0.997 74 F CB 1.871 40.720 39.000 -0.253 0.000 1.271 74 F HN 0.306 nan 8.300 nan 0.000 0.488 75 S N 0.732 116.465 115.700 0.054 0.000 2.404 75 S HA 0.171 4.863 4.470 0.371 0.000 0.309 75 S C 0.556 175.011 174.600 -0.242 0.000 1.076 75 S CA -0.562 57.588 58.200 -0.083 0.000 1.095 75 S CB 0.456 63.630 63.200 -0.044 0.000 0.972 75 S HN 0.611 nan 8.310 nan 0.000 0.484 76 E N 2.918 122.890 120.200 -0.379 0.000 2.110 76 E HA -0.139 4.433 4.350 0.371 0.000 0.193 76 E C 1.858 178.245 176.600 -0.356 0.000 0.988 76 E CA 0.969 57.026 56.400 -0.571 0.000 0.804 76 E CB -0.065 28.922 29.700 -1.188 0.000 0.745 76 E HN 0.688 nan 8.360 nan 0.000 0.458 77 Q N 0.847 120.555 119.800 -0.154 0.000 2.170 77 Q HA -0.202 4.361 4.340 0.371 0.000 0.203 77 Q C 1.951 177.694 176.000 -0.428 0.000 0.976 77 Q CA 1.626 57.375 55.803 -0.090 0.000 0.858 77 Q CB -0.083 28.720 28.738 0.108 0.000 0.907 77 Q HN 0.367 nan 8.270 nan 0.000 0.433 78 E N -0.406 119.330 120.200 -0.774 0.000 2.051 78 E HA -0.195 4.377 4.350 0.371 0.000 0.192 78 E C 1.856 178.233 176.600 -0.371 0.000 0.991 78 E CA 1.198 57.040 56.400 -0.931 0.000 0.799 78 E CB -0.170 29.095 29.700 -0.725 0.000 0.748 78 E HN 0.464 nan 8.360 nan 0.000 0.449 79 L N 0.439 121.507 121.223 -0.259 0.000 2.056 79 L HA -0.163 4.399 4.340 0.371 0.000 0.207 79 L C 2.680 179.605 176.870 0.092 0.000 1.078 79 L CA 0.715 55.511 54.840 -0.072 0.000 0.749 79 L CB -0.341 41.648 42.059 -0.116 0.000 0.901 79 L HN 0.083 nan 8.230 nan 0.000 0.433 80 V N 0.012 119.904 119.914 -0.037 0.000 2.287 80 V HA -0.329 4.013 4.120 0.371 0.000 0.248 80 V C 1.992 178.170 176.094 0.140 0.000 1.053 80 V CA 2.113 64.485 62.300 0.120 0.000 1.027 80 V CB -0.518 31.323 31.823 0.030 0.000 0.646 80 V HN 0.449 nan 8.190 nan 0.000 0.447 81 D N -1.362 119.066 120.400 0.046 0.000 2.224 81 D HA -0.065 4.797 4.640 0.371 0.000 0.205 81 D C 1.774 178.121 176.300 0.078 0.000 0.965 81 D CA 1.368 55.416 54.000 0.079 0.000 0.852 81 D CB -0.060 40.816 40.800 0.127 0.000 0.947 81 D HN 0.513 nan 8.370 nan 0.000 0.494 82 c N -0.949 117.681 118.600 0.049 0.000 3.545 82 c HA 0.244 5.037 4.570 0.371 0.000 0.368 82 c C 1.107 175.221 174.090 0.039 0.000 1.400 82 c CA -0.689 55.665 56.329 0.041 0.000 1.848 82 c CB -0.151 42.368 42.510 0.015 0.000 2.576 82 c HN 0.097 nan 8.230 nan 0.000 0.683 83 S N 2.156 117.897 115.700 0.068 0.000 2.437 83 S HA 0.173 4.865 4.470 0.371 0.000 0.304 83 S C 1.309 175.907 174.600 -0.004 0.000 1.167 83 S CA 0.075 58.301 58.200 0.044 0.000 1.106 83 S CB 0.386 63.656 63.200 0.116 0.000 1.099 83 S HN 0.504 nan 8.310 nan 0.000 0.524 84 V N 4.230 124.132 119.914 -0.019 0.000 2.719 84 V HA 0.048 4.390 4.120 0.371 0.000 0.252 84 V C 1.814 177.873 176.094 -0.058 0.000 1.065 84 V CA 1.026 63.309 62.300 -0.028 0.000 1.086 84 V CB -0.571 31.242 31.823 -0.017 0.000 0.700 84 V HN 0.781 nan 8.190 nan 0.000 0.467 85 K N 0.985 121.337 120.400 -0.080 0.000 2.486 85 K HA 0.140 4.682 4.320 0.371 0.000 0.194 85 K C 0.226 176.729 176.600 -0.162 0.000 1.033 85 K CA 0.241 56.472 56.287 -0.093 0.000 1.004 85 K CB -0.148 32.303 32.500 -0.082 0.000 0.798 85 K HN 0.531 nan 8.250 nan 0.000 0.495 86 N N 0.766 119.306 118.700 -0.265 0.000 2.531 86 N HA 0.192 5.154 4.740 0.371 0.000 0.290 86 N C -0.312 175.014 175.510 -0.307 0.000 1.257 86 N CA -0.542 52.206 53.050 -0.504 0.000 0.863 86 N CB 1.027 38.829 38.487 -1.141 0.000 1.320 86 N HN -0.048 nan 8.380 nan 0.000 0.538 87 N N 0.164 118.677 118.700 -0.311 0.000 2.480 87 N HA 0.182 5.145 4.740 0.371 0.000 0.281 87 N C 0.985 176.606 175.510 0.184 0.000 1.381 87 N CA -0.048 52.974 53.050 -0.047 0.000 0.903 87 N CB 0.915 39.373 38.487 -0.049 0.000 1.274 87 N HN 0.806 nan 8.380 nan 0.000 0.505 88 G N 1.338 110.314 108.800 0.294 0.000 2.629 88 G HA2 -0.414 3.768 3.960 0.371 0.000 0.313 88 G HA3 -0.414 3.768 3.960 0.371 0.000 0.313 88 G C 1.087 176.270 174.900 0.472 0.000 1.217 88 G CA 0.633 46.006 45.100 0.456 0.000 0.994 88 G HN 0.407 nan 8.290 nan 0.000 0.549 89 c N -0.014 118.737 118.600 0.252 0.000 2.472 89 c HA 0.228 5.020 4.570 0.371 0.000 0.278 89 c C 2.288 176.359 174.090 -0.031 0.000 1.447 89 c CA 1.249 57.620 56.329 0.071 0.000 1.773 89 c CB -1.595 40.842 42.510 -0.122 0.000 1.793 89 c HN 0.464 nan 8.230 nan 0.000 0.544 90 Y N 1.298 121.671 120.300 0.121 0.000 2.529 90 Y HA 0.337 5.109 4.550 0.370 0.000 0.290 90 Y C 1.570 177.484 175.900 0.025 0.000 1.177 90 Y CA 0.876 59.009 58.100 0.054 0.000 1.305 90 Y CB -0.400 38.068 38.460 0.012 0.000 1.047 90 Y HN 0.402 nan 8.280 nan 0.000 0.522 91 G N -1.149 107.774 108.800 0.206 0.000 2.423 91 G HA2 0.371 4.553 3.960 0.371 0.000 0.684 91 G HA3 0.371 4.553 3.960 0.371 0.000 0.684 91 G C -0.425 174.127 174.900 -0.580 0.000 1.309 91 G CA -0.626 44.492 45.100 0.030 0.000 0.950 91 G HN 0.593 nan 8.290 nan 0.000 0.587 92 G N -1.747 106.490 108.800 -0.937 0.000 2.490 92 G HA2 0.762 4.944 3.960 0.371 0.000 0.308 92 G HA3 0.762 4.944 3.960 0.371 0.000 0.308 92 G C -1.901 172.432 174.900 -0.945 0.000 1.286 92 G CA -0.444 43.825 45.100 -1.384 0.000 0.825 92 G HN 1.189 nan 8.290 nan 0.000 0.479 93 Y N -0.950 119.099 120.300 -0.418 0.000 2.512 93 Y HA 0.469 5.240 4.550 0.369 0.000 0.348 93 Y C 1.359 177.137 175.900 -0.203 0.000 0.990 93 Y CA -0.859 57.119 58.100 -0.202 0.000 1.033 93 Y CB 2.376 40.729 38.460 -0.179 0.000 1.259 93 Y HN 0.367 nan 8.280 nan 0.000 0.461 94 I N 0.479 121.048 120.570 -0.000 0.000 2.179 94 I HA -0.281 4.112 4.170 0.371 0.000 0.242 94 I C 2.225 178.062 176.117 -0.466 0.000 1.088 94 I CA 2.222 63.391 61.300 -0.219 0.000 1.357 94 I CB -0.313 37.661 38.000 -0.044 0.000 1.051 94 I HN 0.861 nan 8.210 nan 0.000 0.409 95 T N -1.266 113.029 114.554 -0.432 0.000 2.777 95 T HA -0.127 4.445 4.350 0.371 0.000 0.266 95 T C 1.693 176.227 174.700 -0.278 0.000 1.040 95 T CA 1.515 63.325 62.100 -0.484 0.000 1.141 95 T CB -0.610 68.080 68.868 -0.297 0.000 0.868 95 T HN 0.200 nan 8.240 nan 0.000 0.444 96 N N 2.338 120.937 118.700 -0.169 0.000 2.166 96 N HA 0.102 5.065 4.740 0.371 0.000 0.186 96 N C 2.149 177.561 175.510 -0.163 0.000 1.019 96 N CA 1.393 54.365 53.050 -0.130 0.000 0.856 96 N CB -0.783 37.651 38.487 -0.088 0.000 0.993 96 N HN 0.624 nan 8.380 nan 0.000 0.426 97 A N 0.210 122.897 122.820 -0.221 0.000 1.877 97 A HA -0.069 4.473 4.320 0.371 0.000 0.216 97 A C 1.843 179.282 177.584 -0.242 0.000 1.186 97 A CA 1.032 52.959 52.037 -0.184 0.000 0.620 97 A CB -0.858 18.030 19.000 -0.186 0.000 0.822 97 A HN 0.166 nan 8.150 nan 0.000 0.443 98 F N 0.909 120.684 119.950 -0.291 0.000 2.134 98 F HA -0.134 4.614 4.527 0.368 0.000 0.299 98 F C 2.116 177.807 175.800 -0.181 0.000 1.097 98 F CA 1.280 59.070 58.000 -0.351 0.000 1.264 98 F CB -0.817 37.648 39.000 -0.891 0.000 1.001 98 F HN 0.209 nan 8.300 nan 0.000 0.479 99 D N 0.290 120.698 120.400 0.013 0.000 2.126 99 D HA -0.198 4.664 4.640 0.371 0.000 0.190 99 D C 1.855 178.142 176.300 -0.022 0.000 1.001 99 D CA 1.740 55.746 54.000 0.010 0.000 0.841 99 D CB -0.547 40.223 40.800 -0.050 0.000 0.949 99 D HN 0.207 nan 8.370 nan 0.000 0.446 100 D N -0.147 120.232 120.400 -0.035 0.000 2.219 100 D HA -0.081 4.781 4.640 0.371 0.000 0.205 100 D C 2.264 178.555 176.300 -0.014 0.000 0.970 100 D CA 0.512 54.495 54.000 -0.028 0.000 0.851 100 D CB -0.161 40.624 40.800 -0.025 0.000 0.943 100 D HN 0.422 nan 8.370 nan 0.000 0.488 101 M N -1.234 118.366 119.600 -0.001 0.000 2.349 101 M HA 0.057 4.759 4.480 0.371 0.000 0.266 101 M C 2.069 178.375 176.300 0.009 0.000 1.076 101 M CA 0.982 56.281 55.300 -0.003 0.000 1.126 101 M CB -0.206 32.394 32.600 -0.001 0.000 1.392 101 M HN -0.132 nan 8.290 nan 0.000 0.440 102 I N 1.543 122.130 120.570 0.029 0.000 2.163 102 I HA -0.233 4.159 4.170 0.371 0.000 0.240 102 I C 2.013 178.129 176.117 -0.003 0.000 1.081 102 I CA 1.363 62.675 61.300 0.020 0.000 1.353 102 I CB -0.407 37.612 38.000 0.031 0.000 1.054 102 I HN 0.278 nan 8.210 nan 0.000 0.407 103 D N 0.592 120.981 120.400 -0.019 0.000 2.178 103 D HA -0.089 4.773 4.640 0.371 0.000 0.202 103 D C 2.241 178.535 176.300 -0.010 0.000 0.974 103 D CA 1.137 55.125 54.000 -0.021 0.000 0.841 103 D CB -0.117 40.662 40.800 -0.036 0.000 0.953 103 D HN 0.298 nan 8.370 nan 0.000 0.478 104 L N -0.285 120.932 121.223 -0.010 0.000 2.465 104 L HA 0.040 4.602 4.340 0.371 0.000 0.224 104 L C 1.435 178.303 176.870 -0.004 0.000 1.145 104 L CA 0.693 55.530 54.840 -0.004 0.000 0.834 104 L CB -0.197 41.857 42.059 -0.008 0.000 0.944 104 L HN 0.145 nan 8.230 nan 0.000 0.451 105 G N -0.416 108.380 108.800 -0.008 0.000 2.130 105 G HA2 0.009 4.191 3.960 0.371 0.000 0.216 105 G HA3 0.009 4.191 3.960 0.371 0.000 0.216 105 G C 0.471 175.357 174.900 -0.024 0.000 0.999 105 G CA -0.038 45.056 45.100 -0.011 0.000 0.686 105 G HN 0.858 nan 8.290 nan 0.000 0.515 106 G N -1.721 107.061 108.800 -0.030 0.000 2.479 106 G HA2 0.263 4.446 3.960 0.371 0.000 0.686 106 G HA3 0.263 4.446 3.960 0.371 0.000 0.686 106 G C -0.370 174.484 174.900 -0.076 0.000 1.295 106 G CA -0.405 44.661 45.100 -0.056 0.000 0.922 106 G HN 1.098 nan 8.290 nan 0.000 0.582 107 L N -0.455 120.680 121.223 -0.147 0.000 2.399 107 L HA 0.540 5.102 4.340 0.371 0.000 0.266 107 L C 0.911 177.779 176.870 -0.002 0.000 1.114 107 L CA -0.843 53.891 54.840 -0.177 0.000 0.804 107 L CB 1.267 43.044 42.059 -0.469 0.000 1.146 107 L HN 0.764 nan 8.230 nan 0.000 0.451 108 c N 0.328 118.967 118.600 0.065 0.000 2.351 108 c HA 0.395 5.188 4.570 0.371 0.000 0.359 108 c C 0.734 175.008 174.090 0.305 0.000 1.193 108 c CA -0.985 55.479 56.329 0.225 0.000 2.270 108 c CB 1.124 43.768 42.510 0.223 0.000 2.369 108 c HN 0.880 nan 8.230 nan 0.000 0.553 109 S N 1.052 116.982 115.700 0.383 0.000 2.568 109 S HA -0.004 4.688 4.470 0.371 0.000 0.282 109 S C 0.799 175.504 174.600 0.175 0.000 1.338 109 S CA 0.011 58.366 58.200 0.258 0.000 1.045 109 S CB 0.432 63.776 63.200 0.241 0.000 0.873 109 S HN 0.874 nan 8.310 nan 0.000 0.516 110 Q N 1.044 120.897 119.800 0.088 0.000 2.181 110 Q HA -0.212 4.350 4.340 0.371 0.000 0.205 110 Q C 1.327 177.382 176.000 0.092 0.000 0.980 110 Q CA 2.104 57.947 55.803 0.066 0.000 0.862 110 Q CB -0.250 28.486 28.738 -0.004 0.000 0.905 110 Q HN 0.952 nan 8.270 nan 0.000 0.429 111 D N -0.271 120.175 120.400 0.077 0.000 2.183 111 D HA -0.163 4.699 4.640 0.371 0.000 0.203 111 D C 1.016 177.370 176.300 0.090 0.000 0.969 111 D CA 0.774 54.817 54.000 0.072 0.000 0.842 111 D CB -0.351 40.478 40.800 0.049 0.000 0.957 111 D HN 0.248 nan 8.370 nan 0.000 0.484 112 D N -0.639 119.836 120.400 0.125 0.000 2.183 112 D HA -0.078 4.785 4.640 0.371 0.000 0.203 112 D C -0.069 176.308 176.300 0.128 0.000 0.969 112 D CA 0.700 54.772 54.000 0.119 0.000 0.842 112 D CB 0.081 40.973 40.800 0.154 0.000 0.957 112 D HN 0.347 nan 8.370 nan 0.000 0.484 113 Y N 0.636 120.969 120.300 0.055 0.000 2.535 113 Y HA 0.223 4.996 4.550 0.372 0.000 0.351 113 Y C -2.434 173.498 175.900 0.053 0.000 1.050 113 Y CA -2.114 56.014 58.100 0.047 0.000 1.168 113 Y CB 1.485 39.972 38.460 0.045 0.000 1.116 113 Y HN -0.153 nan 8.280 nan 0.000 0.654 114 P HA -0.068 nan 4.420 nan 0.000 0.272 114 P C -0.998 176.453 177.300 0.251 0.000 1.223 114 P CA 0.143 63.364 63.100 0.202 0.000 0.784 114 P CB 1.016 32.790 31.700 0.122 0.000 0.923 115 Y N 1.952 122.302 120.300 0.083 0.000 2.436 115 Y HA 0.237 5.010 4.550 0.371 0.000 0.336 115 Y C 0.588 176.532 175.900 0.075 0.000 1.049 115 Y CA 0.100 58.244 58.100 0.073 0.000 1.294 115 Y CB 0.526 39.033 38.460 0.079 0.000 1.179 115 Y HN 0.097 nan 8.280 nan 0.000 0.520 116 V N 7.260 126.986 119.914 -0.314 0.000 2.778 116 V HA 0.156 4.499 4.120 0.371 0.000 0.356 116 V C 0.567 176.344 176.094 -0.528 0.000 1.283 116 V CA 0.665 62.761 62.300 -0.340 0.000 1.247 116 V CB -1.222 30.524 31.823 -0.129 0.000 1.408 116 V HN 1.171 nan 8.190 nan 0.000 0.620 117 S N 2.428 117.417 115.700 -1.186 0.000 4.136 117 S HA -0.416 4.276 4.470 0.371 0.000 0.539 117 S C 1.397 175.828 174.600 -0.282 0.000 1.754 117 S CA 2.331 60.077 58.200 -0.758 0.000 4.093 117 S CB -1.508 61.482 63.200 -0.349 0.000 1.066 117 S HN 1.190 nan 8.310 nan 0.000 0.491 118 N N 2.287 120.891 118.700 -0.160 0.000 2.512 118 N HA 0.102 5.065 4.740 0.371 0.000 0.183 118 N C 0.580 176.049 175.510 -0.069 0.000 1.073 118 N CA 0.818 53.813 53.050 -0.093 0.000 0.911 118 N CB -0.967 37.470 38.487 -0.084 0.000 0.964 118 N HN 0.751 nan 8.380 nan 0.000 0.447 119 L N 2.661 123.831 121.223 -0.088 0.000 2.530 119 L HA 0.239 4.801 4.340 0.371 0.000 0.273 119 L C -2.307 174.545 176.870 -0.030 0.000 1.141 119 L CA -1.648 53.160 54.840 -0.054 0.000 0.905 119 L CB -0.140 41.882 42.059 -0.062 0.000 1.202 119 L HN -0.028 nan 8.230 nan 0.000 0.473 120 P HA 0.138 nan 4.420 nan 0.000 0.267 120 P C -1.180 176.135 177.300 0.025 0.000 1.209 120 P CA 0.176 63.290 63.100 0.023 0.000 0.763 120 P CB 0.422 32.142 31.700 0.033 0.000 0.816 121 E N 0.465 120.691 120.200 0.044 0.000 2.340 121 E HA 0.341 4.913 4.350 0.371 0.000 0.273 121 E C -0.281 176.363 176.600 0.075 0.000 0.891 121 E CA -0.879 55.553 56.400 0.054 0.000 0.757 121 E CB 1.752 31.492 29.700 0.067 0.000 1.231 121 E HN 0.380 nan 8.360 nan 0.000 0.439 122 T N -1.487 113.104 114.554 0.063 0.000 2.910 122 T HA 0.108 4.681 4.350 0.371 0.000 0.293 122 T C 0.565 175.330 174.700 0.109 0.000 1.015 122 T CA -0.754 61.387 62.100 0.069 0.000 1.094 122 T CB 0.826 69.719 68.868 0.043 0.000 0.968 122 T HN 0.596 nan 8.240 nan 0.000 0.521 123 c N 4.407 123.080 118.600 0.121 0.000 2.519 123 c HA 0.237 5.029 4.570 0.371 0.000 0.402 123 c C 0.452 174.625 174.090 0.139 0.000 1.475 123 c CA 0.021 56.450 56.329 0.168 0.000 1.504 123 c CB -2.347 40.231 42.510 0.113 0.000 2.454 123 c HN 0.956 nan 8.230 nan 0.000 0.615 124 N N 4.802 123.602 118.700 0.167 0.000 2.617 124 N HA 0.330 5.292 4.740 0.371 0.000 0.263 124 N C 0.347 175.921 175.510 0.106 0.000 1.074 124 N CA -0.432 52.657 53.050 0.065 0.000 0.841 124 N CB 0.722 39.185 38.487 -0.039 0.000 1.221 124 N HN 0.723 nan 8.380 nan 0.000 0.529 125 L N 2.065 123.373 121.223 0.142 0.000 2.478 125 L HA 0.075 4.638 4.340 0.371 0.000 0.223 125 L C 1.753 178.670 176.870 0.078 0.000 1.140 125 L CA 0.573 55.507 54.840 0.157 0.000 0.842 125 L CB 0.014 42.142 42.059 0.116 0.000 0.953 125 L HN 0.472 nan 8.230 nan 0.000 0.452 126 K N 0.118 120.537 120.400 0.032 0.000 2.280 126 K HA -0.140 4.402 4.320 0.371 0.000 0.202 126 K C 1.961 178.555 176.600 -0.009 0.000 1.047 126 K CA 0.864 57.156 56.287 0.008 0.000 0.942 126 K CB -0.057 32.441 32.500 -0.003 0.000 0.739 126 K HN 0.321 nan 8.250 nan 0.000 0.457 127 R N 0.108 120.580 120.500 -0.046 0.000 2.241 127 R HA -0.034 4.528 4.340 0.371 0.000 0.224 127 R C 0.482 176.782 176.300 0.001 0.000 1.101 127 R CA 0.386 56.436 56.100 -0.083 0.000 0.995 127 R CB -0.271 29.863 30.300 -0.277 0.000 0.870 127 R HN 0.148 nan 8.270 nan 0.000 0.463 128 c N 1.129 119.765 118.600 0.060 0.000 2.330 128 c HA 0.305 5.097 4.570 0.371 0.000 0.344 128 c C 0.974 175.101 174.090 0.062 0.000 1.273 128 c CA -1.303 55.085 56.329 0.098 0.000 1.879 128 c CB 0.990 43.585 42.510 0.141 0.000 2.376 128 c HN 0.382 nan 8.230 nan 0.000 0.534 129 N N 1.236 119.975 118.700 0.064 0.000 2.297 129 N HA 0.026 4.989 4.740 0.371 0.000 0.204 129 N C 0.491 176.010 175.510 0.015 0.000 1.036 129 N CA 0.373 53.446 53.050 0.039 0.000 0.991 129 N CB -0.489 38.025 38.487 0.044 0.000 1.198 129 N HN 0.788 nan 8.380 nan 0.000 0.515 130 E N 1.130 121.339 120.200 0.015 0.000 2.383 130 E HA 0.102 4.674 4.350 0.371 0.000 0.264 130 E C -0.392 176.069 176.600 -0.232 0.000 1.050 130 E CA -0.150 56.175 56.400 -0.125 0.000 0.896 130 E CB 0.571 30.188 29.700 -0.138 0.000 0.982 130 E HN 0.076 nan 8.360 nan 0.000 0.424 131 R N 2.486 122.732 120.500 -0.423 0.000 2.740 131 R HA 0.337 4.899 4.340 0.371 0.000 0.282 131 R C -1.344 174.561 176.300 -0.658 0.000 0.969 131 R CA -0.775 55.107 56.100 -0.364 0.000 0.918 131 R CB 1.136 31.342 30.300 -0.156 0.000 1.175 131 R HN 0.513 nan 8.270 nan 0.000 0.464 132 Y N 0.317 120.517 120.300 -0.166 0.000 2.363 132 Y HA 0.214 4.987 4.550 0.371 0.000 0.325 132 Y C 0.817 176.582 175.900 -0.225 0.000 0.984 132 Y CA -0.752 57.192 58.100 -0.260 0.000 1.248 132 Y CB 1.731 39.721 38.460 -0.783 0.000 1.116 132 Y HN 0.537 nan 8.280 nan 0.000 0.470 133 T N 1.507 116.098 114.554 0.062 0.000 2.902 133 T HA 0.768 5.341 4.350 0.371 0.000 0.280 133 T C -0.033 174.738 174.700 0.118 0.000 0.992 133 T CA -0.739 61.388 62.100 0.045 0.000 1.015 133 T CB 1.236 70.119 68.868 0.025 0.000 1.044 133 T HN 0.578 nan 8.240 nan 0.000 0.520 134 I N -1.454 119.161 120.570 0.075 0.000 2.750 134 I HA 0.554 4.947 4.170 0.371 0.000 0.308 134 I C 0.702 176.843 176.117 0.040 0.000 1.016 134 I CA -1.340 60.001 61.300 0.068 0.000 1.098 134 I CB 2.139 40.179 38.000 0.067 0.000 1.279 134 I HN 0.561 nan 8.210 nan 0.000 0.454 135 K N 1.391 121.803 120.400 0.020 0.000 2.128 135 K HA 0.141 4.684 4.320 0.371 0.000 0.202 135 K C 0.501 177.111 176.600 0.017 0.000 1.050 135 K CA 1.124 57.420 56.287 0.016 0.000 0.966 135 K CB 0.238 32.742 32.500 0.007 0.000 0.759 135 K HN 0.919 nan 8.250 nan 0.000 0.454 136 S N -1.350 114.353 115.700 0.005 0.000 2.694 136 S HA 0.400 5.092 4.470 0.371 0.000 0.273 136 S C -1.729 172.859 174.600 -0.019 0.000 1.180 136 S CA -1.111 57.071 58.200 -0.030 0.000 0.864 136 S CB 0.733 63.885 63.200 -0.081 0.000 1.198 136 S HN 0.211 nan 8.310 nan 0.000 0.499 137 Y N -1.740 118.465 120.300 -0.160 0.000 2.625 137 Y HA 0.891 5.662 4.550 0.369 0.000 0.338 137 Y C -1.288 174.577 175.900 -0.058 0.000 1.123 137 Y CA -1.300 56.651 58.100 -0.249 0.000 1.046 137 Y CB 1.146 39.254 38.460 -0.587 0.000 1.299 137 Y HN 0.880 nan 8.280 nan 0.000 0.464 138 V N 1.458 121.455 119.914 0.139 0.000 2.709 138 V HA 0.605 4.947 4.120 0.371 0.000 0.308 138 V C -0.726 175.505 176.094 0.229 0.000 1.062 138 V CA -0.505 61.876 62.300 0.135 0.000 0.901 138 V CB 2.044 33.913 31.823 0.076 0.000 1.003 138 V HN 1.039 nan 8.190 nan 0.000 0.425 139 S N 6.308 122.095 115.700 0.144 0.000 2.548 139 S HA 0.539 5.231 4.470 0.371 0.000 0.277 139 S C -0.414 174.072 174.600 -0.190 0.000 1.315 139 S CA -0.590 57.492 58.200 -0.196 0.000 1.050 139 S CB 0.230 63.326 63.200 -0.174 0.000 0.918 139 S HN 0.527 nan 8.310 nan 0.000 0.497 140 I N 6.662 127.046 120.570 -0.309 0.000 2.312 140 I HA 0.369 4.762 4.170 0.371 0.000 0.290 140 I C -2.106 173.876 176.117 -0.224 0.000 1.008 140 I CA -3.043 58.054 61.300 -0.338 0.000 1.226 140 I CB 0.454 38.272 38.000 -0.304 0.000 1.371 140 I HN 0.416 nan 8.210 nan 0.000 0.468 141 P HA 0.020 nan 4.420 nan 0.000 0.267 141 P C 0.784 178.079 177.300 -0.007 0.000 1.200 141 P CA 0.049 63.056 63.100 -0.155 0.000 0.772 141 P CB 0.813 32.385 31.700 -0.215 0.000 0.855 142 D N 2.135 122.494 120.400 -0.068 0.000 2.200 142 D HA -0.273 4.589 4.640 0.371 0.000 0.192 142 D C 0.885 176.990 176.300 -0.324 0.000 1.008 142 D CA 1.918 55.770 54.000 -0.246 0.000 0.872 142 D CB -0.185 40.484 40.800 -0.218 0.000 0.923 142 D HN 0.465 nan 8.370 nan 0.000 0.447 143 D N -1.420 118.871 120.400 -0.181 0.000 2.342 143 D HA -0.024 4.838 4.640 0.371 0.000 0.221 143 D C 0.391 176.753 176.300 0.104 0.000 1.101 143 D CA 0.039 53.992 54.000 -0.078 0.000 0.837 143 D CB 0.164 40.822 40.800 -0.236 0.000 0.938 143 D HN 0.142 nan 8.370 nan 0.000 0.508 144 K N 0.091 120.542 120.400 0.085 0.000 2.676 144 K HA 0.151 4.694 4.320 0.371 0.000 0.205 144 K C 0.504 177.263 176.600 0.266 0.000 1.084 144 K CA -0.546 55.816 56.287 0.126 0.000 1.057 144 K CB -0.057 32.379 32.500 -0.106 0.000 0.791 144 K HN -0.013 nan 8.250 nan 0.000 0.484 145 F N 1.907 121.864 119.950 0.012 0.000 2.084 145 F HA -0.036 4.752 4.527 0.435 0.000 0.296 145 F C 2.061 177.920 175.800 0.097 0.000 1.111 145 F CA 1.092 59.098 58.000 0.011 0.000 1.224 145 F CB -0.219 38.739 39.000 -0.069 0.000 0.991 145 F HN -0.010 nan 8.300 nan 0.000 0.471 146 K N -0.010 120.542 120.400 0.253 0.000 2.057 146 K HA -0.209 4.333 4.320 0.371 0.000 0.207 146 K C 2.067 178.721 176.600 0.090 0.000 1.049 146 K CA 1.502 57.774 56.287 -0.026 0.000 0.931 146 K CB -0.318 31.883 32.500 -0.499 0.000 0.714 146 K HN 0.298 nan 8.250 nan 0.000 0.440 147 E N 0.807 121.092 120.200 0.142 0.000 2.031 147 E HA -0.214 4.358 4.350 0.371 0.000 0.193 147 E C 1.981 178.763 176.600 0.302 0.000 0.994 147 E CA 1.188 57.733 56.400 0.242 0.000 0.800 147 E CB -0.066 29.822 29.700 0.313 0.000 0.752 147 E HN 0.294 nan 8.360 nan 0.000 0.447 148 A N 1.060 124.069 122.820 0.315 0.000 1.908 148 A HA -0.185 4.358 4.320 0.371 0.000 0.218 148 A C 2.128 179.861 177.584 0.248 0.000 1.181 148 A CA 1.164 53.382 52.037 0.301 0.000 0.627 148 A CB -0.654 18.467 19.000 0.202 0.000 0.818 148 A HN 0.336 nan 8.150 nan 0.000 0.445 149 L N -0.377 121.010 121.223 0.273 0.000 1.989 149 L HA -0.167 4.395 4.340 0.371 0.000 0.211 149 L C 2.539 179.681 176.870 0.453 0.000 1.071 149 L CA 2.417 57.505 54.840 0.413 0.000 0.749 149 L CB -1.134 41.245 42.059 0.534 0.000 0.890 149 L HN 0.503 nan 8.230 nan 0.000 0.431 150 R N -1.378 119.188 120.500 0.109 0.000 2.081 150 R HA -0.178 4.384 4.340 0.371 0.000 0.235 150 R C 2.061 178.133 176.300 -0.379 0.000 1.131 150 R CA 1.850 57.669 56.100 -0.470 0.000 0.960 150 R CB -0.493 29.272 30.300 -0.891 0.000 0.856 150 R HN 0.482 nan 8.270 nan 0.000 0.436 151 Y N -2.019 118.390 120.300 0.182 0.000 2.507 151 Y HA 0.187 4.958 4.550 0.368 0.000 0.263 151 Y C 1.235 177.284 175.900 0.249 0.000 1.093 151 Y CA -0.360 57.856 58.100 0.194 0.000 1.285 151 Y CB 0.519 39.058 38.460 0.132 0.000 1.115 151 Y HN -0.032 nan 8.280 nan 0.000 0.533 152 L N -1.307 120.088 121.223 0.287 0.000 2.435 152 L HA 0.499 5.062 4.340 0.371 0.000 0.195 152 L C 1.070 177.963 176.870 0.039 0.000 1.072 152 L CA 1.299 56.178 54.840 0.064 0.000 0.833 152 L CB -0.277 41.756 42.059 -0.043 0.000 1.081 152 L HN 0.203 nan 8.230 nan 0.000 0.485 153 G N -1.952 106.906 108.800 0.096 0.000 2.334 153 G HA2 0.009 4.191 3.960 0.371 0.000 0.315 153 G HA3 0.009 4.191 3.960 0.371 0.000 0.315 153 G C -2.909 171.922 174.900 -0.116 0.000 1.284 153 G CA -1.044 43.915 45.100 -0.234 0.000 0.985 153 G HN -0.161 nan 8.290 nan 0.000 0.504 154 P HA 0.319 nan 4.420 nan 0.000 0.262 154 P C -0.141 177.144 177.300 -0.026 0.000 1.182 154 P CA 0.347 63.410 63.100 -0.062 0.000 0.761 154 P CB 0.275 31.921 31.700 -0.090 0.000 0.795 155 I N 1.662 122.223 120.570 -0.016 0.000 2.339 155 I HA 0.163 4.555 4.170 0.371 0.000 0.290 155 I C 0.742 176.840 176.117 -0.032 0.000 0.994 155 I CA -0.642 60.622 61.300 -0.060 0.000 1.191 155 I CB 1.462 39.330 38.000 -0.220 0.000 1.343 155 I HN 0.235 nan 8.210 nan 0.000 0.458 156 S N 7.891 123.626 115.700 0.059 0.000 2.481 156 S HA 0.433 5.125 4.470 0.371 0.000 0.282 156 S C -0.351 174.273 174.600 0.041 0.000 1.243 156 S CA -0.324 57.920 58.200 0.074 0.000 1.078 156 S CB -0.311 63.007 63.200 0.197 0.000 0.916 156 S HN 0.482 nan 8.310 nan 0.000 0.495 157 I N 1.953 122.501 120.570 -0.037 0.000 2.934 157 I HA 0.713 5.106 4.170 0.371 0.000 0.306 157 I C -0.132 175.952 176.117 -0.055 0.000 1.110 157 I CA -1.042 60.224 61.300 -0.057 0.000 1.019 157 I CB 2.240 40.158 38.000 -0.135 0.000 1.227 157 I HN 0.527 nan 8.210 nan 0.000 0.434 158 S N 4.164 119.856 115.700 -0.014 0.000 2.646 158 S HA 0.809 5.502 4.470 0.371 0.000 0.276 158 S C -0.504 174.061 174.600 -0.059 0.000 1.222 158 S CA -0.578 57.609 58.200 -0.022 0.000 1.014 158 S CB 1.809 65.036 63.200 0.046 0.000 0.991 158 S HN 0.799 nan 8.310 nan 0.000 0.533 159 I N -0.084 120.432 120.570 -0.090 0.000 2.827 159 I HA 0.598 4.991 4.170 0.371 0.000 0.298 159 I C -1.246 174.809 176.117 -0.103 0.000 1.235 159 I CA -1.113 60.110 61.300 -0.127 0.000 1.021 159 I CB 1.976 39.828 38.000 -0.247 0.000 1.259 159 I HN 0.916 nan 8.210 nan 0.000 0.427 160 A N 6.035 128.789 122.820 -0.110 0.000 2.478 160 A HA 0.792 5.334 4.320 0.371 0.000 0.327 160 A C -0.240 177.238 177.584 -0.177 0.000 1.431 160 A CA -0.259 51.727 52.037 -0.084 0.000 1.014 160 A CB 0.098 19.081 19.000 -0.028 0.000 1.143 160 A HN 0.763 nan 8.150 nan 0.000 0.532 161 A N 2.745 125.439 122.820 -0.211 0.000 2.301 161 A HA 0.679 5.221 4.320 0.371 0.000 0.298 161 A C 0.758 178.312 177.584 -0.049 0.000 1.185 161 A CA 0.119 51.961 52.037 -0.325 0.000 0.830 161 A CB 0.275 19.097 19.000 -0.297 0.000 1.112 161 A HN 1.417 nan 8.150 nan 0.000 0.508 162 S N 1.161 116.905 115.700 0.072 0.000 2.758 162 S HA 0.427 5.119 4.470 0.371 0.000 0.292 162 S C 0.648 175.296 174.600 0.080 0.000 1.131 162 S CA 0.078 58.341 58.200 0.104 0.000 0.997 162 S CB 0.865 64.163 63.200 0.163 0.000 1.111 162 S HN 0.708 nan 8.310 nan 0.000 0.552 163 D N 0.436 120.827 120.400 -0.015 0.000 2.144 163 D HA -0.163 4.700 4.640 0.371 0.000 0.199 163 D C 0.948 177.100 176.300 -0.247 0.000 0.984 163 D CA 1.333 55.184 54.000 -0.248 0.000 0.834 163 D CB -0.826 39.928 40.800 -0.077 0.000 0.955 163 D HN 0.497 nan 8.370 nan 0.000 0.465 164 D N -0.302 120.172 120.400 0.125 0.000 2.123 164 D HA -0.142 4.721 4.640 0.371 0.000 0.196 164 D C 1.733 178.313 176.300 0.466 0.000 0.992 164 D CA 0.600 54.783 54.000 0.305 0.000 0.833 164 D CB -0.667 40.317 40.800 0.306 0.000 0.954 164 D HN 0.247 nan 8.370 nan 0.000 0.455 165 F N 1.616 121.768 119.950 0.337 0.000 2.075 165 F HA -0.192 4.556 4.527 0.369 0.000 0.297 165 F C 2.299 178.477 175.800 0.629 0.000 1.113 165 F CA 1.739 59.973 58.000 0.389 0.000 1.218 165 F CB -0.268 38.872 39.000 0.233 0.000 0.984 165 F HN -0.054 nan 8.300 nan 0.000 0.472 166 A N -0.279 122.835 122.820 0.489 0.000 1.948 166 A HA -0.225 4.317 4.320 0.371 0.000 0.220 166 A C 1.946 179.773 177.584 0.405 0.000 1.177 166 A CA 1.822 53.989 52.037 0.216 0.000 0.636 166 A CB -1.526 17.167 19.000 -0.512 0.000 0.815 166 A HN 0.543 nan 8.150 nan 0.000 0.449 167 F N -2.885 117.318 119.950 0.423 0.000 2.693 167 F HA 0.199 4.949 4.527 0.372 0.000 0.303 167 F C 0.623 176.545 175.800 0.203 0.000 1.097 167 F CA -0.798 57.361 58.000 0.265 0.000 1.330 167 F CB -0.035 39.068 39.000 0.172 0.000 1.067 167 F HN 0.271 nan 8.300 nan 0.000 0.565 168 Y N 2.637 123.061 120.300 0.207 0.000 2.569 168 Y HA 0.164 4.939 4.550 0.376 0.000 0.332 168 Y C 0.889 176.494 175.900 -0.491 0.000 1.120 168 Y CA -0.202 57.819 58.100 -0.133 0.000 1.416 168 Y CB 0.350 38.643 38.460 -0.278 0.000 1.210 168 Y HN -0.068 nan 8.280 nan 0.000 0.528 169 R N 4.644 124.629 120.500 -0.858 0.000 2.629 169 R HA 0.333 4.896 4.340 0.371 0.000 0.408 169 R C -0.211 175.581 176.300 -0.846 0.000 1.057 169 R CA 0.240 55.881 56.100 -0.765 0.000 1.119 169 R CB 0.404 30.504 30.300 -0.333 0.000 1.403 169 R HN 0.997 nan 8.270 nan 0.000 0.576 170 G N -0.718 107.194 108.800 -1.479 0.000 2.459 170 G HA2 0.293 4.475 3.960 0.371 0.000 0.685 170 G HA3 0.293 4.475 3.960 0.371 0.000 0.685 170 G C -0.152 174.577 174.900 -0.284 0.000 1.303 170 G CA -0.137 44.479 45.100 -0.807 0.000 0.907 170 G HN 0.527 nan 8.290 nan 0.000 0.632 171 G N -1.165 107.631 108.800 -0.006 0.000 2.655 171 G HA2 0.380 4.563 3.960 0.371 0.000 0.680 171 G HA3 0.380 4.563 3.960 0.371 0.000 0.680 171 G C -0.086 174.978 174.900 0.273 0.000 1.302 171 G CA 0.125 45.301 45.100 0.126 0.000 0.872 171 G HN 2.151 nan 8.290 nan 0.000 0.540 172 F N 1.179 121.168 119.950 0.066 0.000 2.557 172 F HA 0.496 5.244 4.527 0.368 0.000 0.384 172 F C 0.730 176.587 175.800 0.094 0.000 1.057 172 F CA -0.331 57.679 58.000 0.017 0.000 1.169 172 F CB 0.111 39.044 39.000 -0.113 0.000 1.070 172 F HN 0.587 nan 8.300 nan 0.000 0.554 173 Y N 7.536 127.532 120.300 -0.506 0.000 2.537 173 Y HA 0.131 4.901 4.550 0.366 0.000 0.339 173 Y C 0.535 176.223 175.900 -0.354 0.000 1.066 173 Y CA -0.258 57.603 58.100 -0.399 0.000 1.357 173 Y CB 0.294 38.412 38.460 -0.569 0.000 1.175 173 Y HN 0.686 nan 8.280 nan 0.000 0.525 174 D N 3.459 123.491 120.400 -0.614 0.000 2.650 174 D HA 0.198 5.060 4.640 0.371 0.000 0.265 174 D C 0.500 176.482 176.300 -0.530 0.000 1.339 174 D CA -0.174 53.588 54.000 -0.396 0.000 0.816 174 D CB -0.215 40.593 40.800 0.013 0.000 1.091 174 D HN 0.636 nan 8.370 nan 0.000 0.483 175 G N -0.061 108.040 108.800 -1.165 0.000 2.543 175 G HA2 0.365 4.547 3.960 0.371 0.000 0.290 175 G HA3 0.365 4.547 3.960 0.371 0.000 0.290 175 G C -0.157 174.640 174.900 -0.172 0.000 1.310 175 G CA -0.621 44.161 45.100 -0.529 0.000 1.025 175 G HN 0.112 nan 8.290 nan 0.000 0.502 176 E N -1.582 118.654 120.200 0.060 0.000 2.374 176 E HA 0.283 4.855 4.350 0.371 0.000 0.260 176 E C -0.265 176.469 176.600 0.223 0.000 1.101 176 E CA -0.314 56.160 56.400 0.124 0.000 0.907 176 E CB 0.991 30.755 29.700 0.107 0.000 1.014 176 E HN 0.299 nan 8.360 nan 0.000 0.427 177 c N 1.481 120.182 118.600 0.169 0.000 2.347 177 c HA 0.545 5.337 4.570 0.371 0.000 0.366 177 c C 1.011 175.154 174.090 0.089 0.000 1.241 177 c CA -0.556 55.859 56.329 0.143 0.000 2.360 177 c CB 0.736 43.312 42.510 0.111 0.000 2.290 177 c HN 0.831 nan 8.230 nan 0.000 0.587 178 G N 0.171 108.997 108.800 0.043 0.000 2.599 178 G HA2 0.454 4.636 3.960 0.371 0.000 0.264 178 G HA3 0.454 4.636 3.960 0.371 0.000 0.264 178 G C 0.822 175.739 174.900 0.029 0.000 1.200 178 G CA 0.363 45.480 45.100 0.028 0.000 0.896 178 G HN 1.070 nan 8.290 nan 0.000 0.536 179 A N 0.128 122.965 122.820 0.028 0.000 1.898 179 A HA 0.501 5.044 4.320 0.371 0.000 0.216 179 A C 1.456 179.056 177.584 0.025 0.000 1.181 179 A CA 2.116 54.170 52.037 0.028 0.000 0.620 179 A CB -0.386 18.631 19.000 0.028 0.000 0.819 179 A HN 1.879 nan 8.150 nan 0.000 0.442 180 A N -1.767 121.067 122.820 0.022 0.000 2.587 180 A HA 0.648 5.190 4.320 0.371 0.000 0.293 180 A C -3.168 174.429 177.584 0.022 0.000 1.087 180 A CA -1.604 50.448 52.037 0.025 0.000 0.692 180 A CB 0.432 19.450 19.000 0.030 0.000 1.291 180 A HN 0.003 nan 8.150 nan 0.000 0.407 181 P HA 0.177 nan 4.420 nan 0.000 0.267 181 P C -0.280 177.046 177.300 0.043 0.000 1.209 181 P CA 0.437 63.554 63.100 0.029 0.000 0.763 181 P CB 0.385 32.110 31.700 0.043 0.000 0.816 182 N N 0.611 119.339 118.700 0.047 0.000 2.081 182 N HA 0.070 5.032 4.740 0.371 0.000 0.230 182 N C -0.639 174.954 175.510 0.138 0.000 1.351 182 N CA -0.053 53.037 53.050 0.066 0.000 0.840 182 N CB -0.047 38.464 38.487 0.040 0.000 1.189 182 N HN 0.394 nan 8.380 nan 0.000 0.503 183 H N 0.191 119.249 119.070 -0.020 0.000 3.042 183 H HA 0.782 5.560 4.556 0.371 0.000 0.346 183 H C -1.915 173.387 175.328 -0.043 0.000 1.294 183 H CA -0.460 55.574 56.048 -0.023 0.000 1.141 183 H CB 1.746 31.472 29.762 -0.060 0.000 1.872 183 H HN 0.232 nan 8.280 nan 0.000 0.541 184 A N 2.901 125.478 122.820 -0.404 0.000 2.343 184 A HA 0.694 5.236 4.320 0.371 0.000 0.308 184 A C -0.774 176.440 177.584 -0.618 0.000 1.092 184 A CA 0.076 51.905 52.037 -0.348 0.000 0.751 184 A CB 0.392 19.339 19.000 -0.088 0.000 1.203 184 A HN 0.900 nan 8.150 nan 0.000 0.452 185 V N 0.084 119.728 119.914 -0.450 0.000 3.139 185 V HA 0.820 5.163 4.120 0.371 0.000 0.310 185 V C -0.517 175.470 176.094 -0.178 0.000 1.260 185 V CA -1.079 61.000 62.300 -0.368 0.000 1.064 185 V CB 1.504 33.113 31.823 -0.358 0.000 1.160 185 V HN 0.675 nan 8.190 nan 0.000 0.470 186 I N 1.103 121.604 120.570 -0.115 0.000 2.436 186 I HA 0.412 4.804 4.170 0.371 0.000 0.289 186 I C -1.153 174.978 176.117 0.023 0.000 1.010 186 I CA -0.724 60.554 61.300 -0.036 0.000 1.098 186 I CB 1.786 39.784 38.000 -0.004 0.000 1.266 186 I HN 0.376 nan 8.210 nan 0.000 0.434 187 L N 6.976 128.209 121.223 0.017 0.000 2.361 187 L HA 0.144 4.707 4.340 0.371 0.000 0.278 187 L C 0.900 177.885 176.870 0.192 0.000 1.113 187 L CA 0.389 55.284 54.840 0.093 0.000 0.849 187 L CB 1.298 43.339 42.059 -0.031 0.000 1.155 187 L HN 0.574 nan 8.230 nan 0.000 0.452 188 V N 0.904 120.995 119.914 0.295 0.000 3.528 188 V HA 0.833 5.175 4.120 0.371 0.000 0.294 188 V C 0.663 177.029 176.094 0.454 0.000 1.404 188 V CA 0.594 63.117 62.300 0.371 0.000 1.065 188 V CB -0.065 31.972 31.823 0.357 0.000 0.904 188 V HN 0.810 nan 8.190 nan 0.000 0.435 189 G N 0.113 109.164 108.800 0.418 0.000 2.344 189 G HA2 0.457 4.639 3.960 0.371 0.000 0.282 189 G HA3 0.457 4.639 3.960 0.371 0.000 0.282 189 G C -1.619 173.541 174.900 0.432 0.000 1.281 189 G CA -0.160 45.149 45.100 0.348 0.000 0.877 189 G HN 0.923 nan 8.290 nan 0.000 0.494 190 Y N -1.896 118.486 120.300 0.137 0.000 2.625 190 Y HA 0.897 5.682 4.550 0.391 0.000 0.338 190 Y C 0.251 175.991 175.900 -0.267 0.000 1.123 190 Y CA -0.734 57.321 58.100 -0.075 0.000 1.046 190 Y CB 1.474 39.838 38.460 -0.159 0.000 1.299 190 Y HN 1.511 nan 8.280 nan 0.000 0.464 191 G N 1.162 109.599 108.800 -0.605 0.000 2.663 191 G HA2 0.597 4.779 3.960 0.371 0.000 0.299 191 G HA3 0.597 4.779 3.960 0.371 0.000 0.299 191 G C -2.179 172.120 174.900 -1.002 0.000 1.372 191 G CA -1.134 43.519 45.100 -0.745 0.000 0.781 191 G HN 0.789 nan 8.290 nan 0.000 0.491 192 M N 0.643 119.922 119.600 -0.535 0.000 2.371 192 M HA 0.532 5.234 4.480 0.371 0.000 0.287 192 M C -1.544 174.752 176.300 -0.007 0.000 1.149 192 M CA -0.687 54.379 55.300 -0.389 0.000 0.929 192 M CB 2.349 34.600 32.600 -0.582 0.000 1.683 192 M HN 0.880 nan 8.290 nan 0.000 0.470 206 F N 2.565 122.472 119.950 -0.071 0.000 2.500 206 F HA 0.476 5.232 4.527 0.381 0.000 0.349 206 F C -1.457 174.342 175.800 -0.001 0.000 1.127 206 F CA -0.780 57.268 58.000 0.079 0.000 0.998 206 F CB 0.713 39.830 39.000 0.195 0.000 1.237 206 F HN -0.080 nan 8.300 nan 0.000 0.439 207 Y N 5.693 125.732 120.300 -0.435 0.000 2.352 207 Y HA 0.533 5.324 4.550 0.402 0.000 0.326 207 Y C -0.595 174.884 175.900 -0.701 0.000 1.166 207 Y CA -0.631 57.160 58.100 -0.516 0.000 1.182 207 Y CB 1.024 39.269 38.460 -0.358 0.000 1.216 207 Y HN 0.545 nan 8.280 nan 0.000 0.474 208 Y N -1.307 118.757 120.300 -0.393 0.000 2.609 208 Y HA 0.624 5.396 4.550 0.370 0.000 0.336 208 Y C -2.012 173.778 175.900 -0.183 0.000 1.129 208 Y CA -2.461 55.447 58.100 -0.321 0.000 1.040 208 Y CB 0.631 38.931 38.460 -0.267 0.000 1.310 208 Y HN 0.501 nan 8.280 nan 0.000 0.460 209 Y N 1.945 122.417 120.300 0.288 0.000 2.335 209 Y HA 0.608 5.363 4.550 0.342 0.000 0.323 209 Y C 0.061 176.198 175.900 0.394 0.000 1.224 209 Y CA -0.817 57.471 58.100 0.314 0.000 1.241 209 Y CB 1.335 39.953 38.460 0.264 0.000 1.235 209 Y HN 0.484 nan 8.280 nan 0.000 0.492 210 I N 4.167 125.064 120.570 0.544 0.000 2.312 210 I HA 0.235 4.627 4.170 0.371 0.000 0.290 210 I C -1.022 175.329 176.117 0.390 0.000 1.008 210 I CA -0.366 61.194 61.300 0.433 0.000 1.226 210 I CB 0.620 38.829 38.000 0.349 0.000 1.371 210 I HN 0.324 nan 8.210 nan 0.000 0.468 211 I N 6.841 127.625 120.570 0.356 0.000 2.354 211 I HA 0.248 4.640 4.170 0.371 0.000 0.292 211 I C 0.197 176.458 176.117 0.239 0.000 0.989 211 I CA -0.420 61.034 61.300 0.257 0.000 1.188 211 I CB 1.418 39.540 38.000 0.204 0.000 1.342 211 I HN 0.443 nan 8.210 nan 0.000 0.457 212 K N 5.379 125.834 120.400 0.091 0.000 2.262 212 K HA 0.317 4.859 4.320 0.371 0.000 0.282 212 K C -0.401 176.038 176.600 -0.269 0.000 1.066 212 K CA -0.432 55.719 56.287 -0.226 0.000 0.901 212 K CB 0.525 32.954 32.500 -0.118 0.000 1.089 212 K HN 0.537 nan 8.250 nan 0.000 0.476 213 N N 0.839 119.316 118.700 -0.372 0.000 2.502 213 N HA 0.198 5.160 4.740 0.371 0.000 0.280 213 N C -0.630 174.587 175.510 -0.489 0.000 1.223 213 N CA -0.469 52.260 53.050 -0.535 0.000 0.966 213 N CB 1.559 39.512 38.487 -0.889 0.000 1.203 213 N HN 0.565 nan 8.380 nan 0.000 0.565 214 S N -0.266 115.064 115.700 -0.616 0.000 2.751 214 S HA 0.282 4.975 4.470 0.371 0.000 0.247 214 S C -0.545 173.852 174.600 -0.339 0.000 1.103 214 S CA -0.683 57.234 58.200 -0.472 0.000 1.090 214 S CB -0.477 62.428 63.200 -0.490 0.000 0.928 214 S HN 0.533 nan 8.310 nan 0.000 0.502 215 W N 2.004 123.092 121.300 -0.352 0.000 2.862 215 W HA 0.625 5.509 4.660 0.373 0.000 0.426 215 W C 1.031 177.480 176.519 -0.117 0.000 0.950 215 W CA -0.524 56.645 57.345 -0.294 0.000 2.150 215 W CB -0.487 28.718 29.460 -0.426 0.000 1.161 215 W HN 0.732 nan 8.180 nan 0.000 0.696 216 G N 0.863 109.700 108.800 0.062 0.000 2.746 216 G HA2 -0.211 3.971 3.960 0.371 0.000 0.685 216 G HA3 -0.211 3.971 3.960 0.371 0.000 0.685 216 G C 0.724 175.697 174.900 0.122 0.000 1.350 216 G CA -0.171 44.974 45.100 0.076 0.000 0.837 216 G HN 0.253 nan 8.290 nan 0.000 0.564 217 S N -1.040 114.716 115.700 0.093 0.000 2.527 217 S HA 0.087 4.779 4.470 0.371 0.000 0.222 217 S C 1.185 175.849 174.600 0.106 0.000 0.985 217 S CA 1.379 59.639 58.200 0.100 0.000 0.921 217 S CB 0.119 63.365 63.200 0.077 0.000 0.772 217 S HN 1.174 nan 8.310 nan 0.000 0.529 218 D N -0.235 120.235 120.400 0.116 0.000 2.561 218 D HA 0.175 5.038 4.640 0.371 0.000 0.232 218 D C -0.456 175.941 176.300 0.161 0.000 1.198 218 D CA -0.586 53.469 54.000 0.092 0.000 0.826 218 D CB -0.737 40.103 40.800 0.067 0.000 0.992 218 D HN 0.633 nan 8.370 nan 0.000 0.490 219 W N 0.869 122.186 121.300 0.029 0.000 2.736 219 W HA 0.508 5.388 4.660 0.367 0.000 0.335 219 W C 0.811 177.324 176.519 -0.009 0.000 1.059 219 W CA 0.533 57.911 57.345 0.054 0.000 1.226 219 W CB 1.521 31.086 29.460 0.175 0.000 1.416 219 W HN 0.287 nan 8.180 nan 0.000 0.505 220 G N 3.222 111.253 108.800 -1.282 0.000 2.564 220 G HA2 -0.324 3.859 3.960 0.371 0.000 0.273 220 G HA3 -0.324 3.859 3.960 0.371 0.000 0.273 220 G C -0.455 174.103 174.900 -0.570 0.000 1.242 220 G CA 0.196 44.531 45.100 -1.275 0.000 0.951 220 G HN 0.709 nan 8.290 nan 0.000 0.564 221 E N 1.652 121.710 120.200 -0.236 0.000 1.998 221 E HA 0.449 5.021 4.350 0.371 0.000 0.257 221 E C 0.998 177.656 176.600 0.098 0.000 1.038 221 E CA 0.427 56.789 56.400 -0.064 0.000 0.869 221 E CB 0.053 29.763 29.700 0.017 0.000 1.135 221 E HN 1.891 nan 8.360 nan 0.000 0.430 222 G N 2.510 111.346 108.800 0.061 0.000 2.258 222 G HA2 -0.314 3.869 3.960 0.371 0.000 0.274 222 G HA3 -0.314 3.869 3.960 0.371 0.000 0.274 222 G C 0.875 175.909 174.900 0.224 0.000 1.021 222 G CA 0.449 45.637 45.100 0.146 0.000 0.798 222 G HN 1.006 nan 8.290 nan 0.000 0.507 223 G N -3.048 105.867 108.800 0.191 0.000 2.176 223 G HA2 -0.161 4.022 3.960 0.371 0.000 0.232 223 G HA3 -0.161 4.022 3.960 0.371 0.000 0.232 223 G C 0.143 175.053 174.900 0.016 0.000 0.986 223 G CA 0.559 45.743 45.100 0.140 0.000 0.643 223 G HN 1.255 nan 8.290 nan 0.000 0.522 224 Y N -0.749 119.693 120.300 0.236 0.000 2.562 224 Y HA 0.817 5.588 4.550 0.368 0.000 0.343 224 Y C 0.266 176.277 175.900 0.185 0.000 1.025 224 Y CA -1.039 57.190 58.100 0.216 0.000 1.082 224 Y CB 2.045 40.581 38.460 0.126 0.000 1.264 224 Y HN 0.225 nan 8.280 nan 0.000 0.478 225 I N 1.961 122.735 120.570 0.341 0.000 2.656 225 I HA 0.389 4.781 4.170 0.371 0.000 0.292 225 I C -1.674 174.524 176.117 0.133 0.000 1.144 225 I CA -0.809 60.568 61.300 0.129 0.000 1.038 225 I CB 1.419 39.356 38.000 -0.104 0.000 1.244 225 I HN 0.620 nan 8.210 nan 0.000 0.420 226 N N 8.280 127.000 118.700 0.034 0.000 2.419 226 N HA 0.486 5.448 4.740 0.371 0.000 0.264 226 N C -1.244 174.313 175.510 0.080 0.000 1.031 226 N CA -0.151 52.921 53.050 0.036 0.000 0.951 226 N CB 1.681 39.979 38.487 -0.316 0.000 1.101 226 N HN 0.461 nan 8.380 nan 0.000 0.488 227 L N 0.873 122.227 121.223 0.218 0.000 2.341 227 L HA 0.343 4.905 4.340 0.371 0.000 0.278 227 L C 0.822 177.852 176.870 0.267 0.000 1.005 227 L CA -0.811 54.167 54.840 0.229 0.000 0.818 227 L CB 1.976 44.171 42.059 0.228 0.000 1.259 227 L HN 0.416 nan 8.230 nan 0.000 0.418 228 E N 1.801 122.156 120.200 0.259 0.000 2.502 228 E HA 0.045 4.618 4.350 0.371 0.000 0.261 228 E C -0.505 176.161 176.600 0.110 0.000 0.974 228 E CA 0.526 57.020 56.400 0.157 0.000 0.936 228 E CB 0.851 30.756 29.700 0.342 0.000 0.926 228 E HN 0.607 nan 8.360 nan 0.000 0.459 229 T N 2.297 116.829 114.554 -0.036 0.000 2.590 229 T HA 0.295 4.868 4.350 0.371 0.000 0.282 229 T C -1.546 173.088 174.700 -0.109 0.000 0.989 229 T CA -0.339 61.728 62.100 -0.055 0.000 1.091 229 T CB 0.965 69.698 68.868 -0.224 0.000 1.460 229 T HN 0.676 nan 8.240 nan 0.000 0.499 230 D N -0.670 119.601 120.400 -0.215 0.000 2.687 230 D HA 0.377 5.240 4.640 0.371 0.000 0.264 230 D C 0.875 176.772 176.300 -0.672 0.000 1.091 230 D CA -0.623 53.153 54.000 -0.374 0.000 1.123 230 D CB 0.439 41.083 40.800 -0.259 0.000 1.407 230 D HN 0.605 nan 8.370 nan 0.000 0.591 231 E N -0.750 118.857 120.200 -0.989 0.000 2.077 231 E HA -0.188 4.384 4.350 0.371 0.000 0.193 231 E C 1.130 177.364 176.600 -0.610 0.000 0.989 231 E CA 0.919 56.721 56.400 -0.996 0.000 0.800 231 E CB 0.015 29.207 29.700 -0.845 0.000 0.746 231 E HN 0.319 nan 8.360 nan 0.000 0.452 232 N N -0.435 117.876 118.700 -0.647 0.000 2.396 232 N HA -0.070 4.893 4.740 0.371 0.000 0.180 232 N C 0.994 176.060 175.510 -0.740 0.000 1.028 232 N CA 1.229 53.798 53.050 -0.802 0.000 0.893 232 N CB 0.458 38.117 38.487 -1.379 0.000 0.967 232 N HN 0.352 nan 8.380 nan 0.000 0.440 233 G N -0.165 108.298 108.800 -0.562 0.000 2.142 233 G HA2 -0.277 3.906 3.960 0.371 0.000 0.225 233 G HA3 -0.277 3.906 3.960 0.371 0.000 0.225 233 G C 0.519 175.412 174.900 -0.011 0.000 1.015 233 G CA 0.184 45.132 45.100 -0.252 0.000 0.716 233 G HN 0.488 nan 8.290 nan 0.000 0.508 234 Y N -0.113 120.116 120.300 -0.118 0.000 2.347 234 Y HA 0.195 4.693 4.550 -0.087 0.000 0.294 234 Y C 1.920 177.756 175.900 -0.107 0.000 1.117 234 Y CA 0.534 58.551 58.100 -0.138 0.000 1.184 234 Y CB 0.282 38.669 38.460 -0.122 0.000 1.047 234 Y HN 0.246 nan 8.280 nan 0.000 0.546 235 K N 2.560 123.012 120.400 0.086 0.000 2.436 235 K HA -0.009 4.533 4.320 0.371 0.000 0.282 235 K C -0.845 175.815 176.600 0.099 0.000 1.044 235 K CA 0.038 56.366 56.287 0.068 0.000 1.028 235 K CB 0.363 32.894 32.500 0.051 0.000 0.919 235 K HN -0.153 nan 8.250 nan 0.000 0.474 236 K N 3.456 123.897 120.400 0.069 0.000 2.307 236 K HA 0.219 4.761 4.320 0.371 0.000 0.263 236 K C -0.747 175.916 176.600 0.104 0.000 0.973 236 K CA -0.568 55.768 56.287 0.082 0.000 0.846 236 K CB 1.874 34.377 32.500 0.004 0.000 1.100 236 K HN 0.520 nan 8.250 nan 0.000 0.438 237 T N 0.827 115.470 114.554 0.149 0.000 2.799 237 T HA 0.135 4.707 4.350 0.371 0.000 0.286 237 T C 0.272 175.043 174.700 0.118 0.000 0.973 237 T CA -0.260 61.930 62.100 0.150 0.000 1.035 237 T CB 0.281 69.267 68.868 0.197 0.000 0.932 237 T HN 0.681 nan 8.240 nan 0.000 0.469 238 c N 2.660 121.318 118.600 0.097 0.000 4.397 238 c HA -0.210 4.582 4.570 0.371 0.000 0.291 238 c C 1.312 175.410 174.090 0.014 0.000 1.408 238 c CA 0.449 56.805 56.329 0.046 0.000 1.971 238 c CB -3.203 39.311 42.510 0.006 0.000 1.258 238 c HN 1.214 nan 8.230 nan 0.000 0.795 239 S N -2.125 113.596 115.700 0.035 0.000 3.521 239 S HA -0.265 4.427 4.470 0.371 0.000 0.328 239 S C 0.258 174.879 174.600 0.035 0.000 1.165 239 S CA 1.045 59.262 58.200 0.028 0.000 0.941 239 S CB -1.749 61.462 63.200 0.019 0.000 0.951 239 S HN 1.613 nan 8.310 nan 0.000 0.539 240 I N -1.270 119.332 120.570 0.052 0.000 2.752 240 I HA 0.473 4.865 4.170 0.371 0.000 0.289 240 I C 1.335 177.550 176.117 0.164 0.000 1.197 240 I CA 0.509 61.851 61.300 0.070 0.000 1.432 240 I CB -0.283 37.767 38.000 0.085 0.000 1.359 240 I HN 0.471 nan 8.210 nan 0.000 0.571 241 G N 3.202 112.073 108.800 0.117 0.000 2.176 241 G HA2 -0.283 3.899 3.960 0.371 0.000 0.252 241 G HA3 -0.283 3.899 3.960 0.371 0.000 0.252 241 G C 0.569 175.592 174.900 0.204 0.000 1.024 241 G CA 0.482 45.682 45.100 0.167 0.000 0.755 241 G HN 0.841 nan 8.290 nan 0.000 0.507 242 T N 0.148 114.767 114.554 0.108 0.000 2.635 242 T HA -0.047 4.525 4.350 0.371 0.000 0.267 242 T C 1.074 175.812 174.700 0.063 0.000 1.040 242 T CA 1.657 63.800 62.100 0.071 0.000 1.156 242 T CB -0.030 68.870 68.868 0.053 0.000 0.863 242 T HN 0.540 nan 8.240 nan 0.000 0.430 243 E N 0.985 121.233 120.200 0.081 0.000 2.174 243 E HA 0.558 5.130 4.350 0.371 0.000 0.282 243 E C -0.965 175.644 176.600 0.016 0.000 0.992 243 E CA -0.264 56.201 56.400 0.108 0.000 0.803 243 E CB 1.629 31.491 29.700 0.270 0.000 1.090 243 E HN 0.274 nan 8.360 nan 0.000 0.396 244 A N 4.491 127.164 122.820 -0.246 0.000 2.499 244 A HA 0.535 5.078 4.320 0.371 0.000 0.280 244 A C -1.683 175.603 177.584 -0.497 0.000 1.135 244 A CA -0.592 51.255 52.037 -0.316 0.000 0.744 244 A CB 0.372 19.121 19.000 -0.418 0.000 1.213 244 A HN 0.506 nan 8.150 nan 0.000 0.434 245 Y N 0.543 120.847 120.300 0.006 0.000 2.477 245 Y HA 0.601 5.378 4.550 0.378 0.000 0.347 245 Y C -0.096 175.816 175.900 0.019 0.000 0.981 245 Y CA -1.097 57.046 58.100 0.071 0.000 1.033 245 Y CB 2.423 41.014 38.460 0.219 0.000 1.245 245 Y HN 0.357 nan 8.280 nan 0.000 0.455 246 V N 4.874 124.851 119.914 0.105 0.000 2.409 246 V HA 0.457 4.800 4.120 0.371 0.000 0.291 246 V C -2.260 173.749 176.094 -0.141 0.000 1.020 246 V CA -2.124 60.166 62.300 -0.017 0.000 0.848 246 V CB 1.612 33.412 31.823 -0.039 0.000 0.990 246 V HN 0.540 nan 8.190 nan 0.000 0.430 247 P HA 0.501 nan 4.420 nan 0.000 0.276 247 P C -1.231 175.981 177.300 -0.147 0.000 1.252 247 P CA -0.383 62.503 63.100 -0.357 0.000 0.802 247 P CB 1.499 32.984 31.700 -0.358 0.000 1.035 248 L N 0.262 121.426 121.223 -0.098 0.000 2.434 248 L HA 0.496 5.059 4.340 0.371 0.000 0.260 248 L C 0.139 176.997 176.870 -0.020 0.000 0.983 248 L CA -0.845 53.964 54.840 -0.051 0.000 0.820 248 L CB 1.978 44.005 42.059 -0.053 0.000 1.361 248 L HN 0.227 nan 8.230 nan 0.000 0.410 249 L N 0.000 121.216 121.223 -0.012 0.000 2.949 249 L HA 0.000 4.562 4.340 0.371 0.000 0.249 249 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 249 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502