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 3fjg_1_C DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.269 176.300 -0.052 0.000 2.045 21 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 21 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 22 V N 2.409 122.258 119.914 -0.108 0.000 2.407 22 V HA 0.496 4.616 4.120 0.001 0.000 0.291 22 V C -0.560 175.443 176.094 -0.151 0.000 1.018 22 V CA -0.821 61.399 62.300 -0.134 0.000 0.842 22 V CB 1.584 33.256 31.823 -0.251 0.000 0.996 22 V HN 0.398 nan 8.190 nan 0.000 0.426 23 N N 5.212 123.873 118.700 -0.066 0.000 2.469 23 N HA 0.576 5.317 4.740 0.001 0.000 0.253 23 N C -0.982 174.503 175.510 -0.043 0.000 0.970 23 N CA -0.373 52.632 53.050 -0.075 0.000 0.940 23 N CB 2.331 40.837 38.487 0.031 0.000 1.128 23 N HN 0.408 nan 8.380 nan 0.000 0.503 24 L N 2.576 123.713 121.223 -0.143 0.000 2.331 24 L HA 0.511 4.852 4.340 0.001 0.000 0.275 24 L C -0.717 175.989 176.870 -0.273 0.000 1.022 24 L CA -0.563 54.279 54.840 0.004 0.000 0.812 24 L CB 0.761 42.937 42.059 0.195 0.000 1.257 24 L HN 0.389 nan 8.230 nan 0.000 0.435 25 Y N 0.469 120.642 120.300 -0.212 0.000 2.477 25 Y HA 0.818 5.369 4.550 0.001 0.000 0.347 25 Y C 0.506 175.569 175.900 -1.394 0.000 0.981 25 Y CA -0.597 57.001 58.100 -0.836 0.000 1.033 25 Y CB 2.582 40.424 38.460 -1.030 0.000 1.245 25 Y HN 0.654 nan 8.280 nan 0.000 0.455 26 G N 1.888 109.729 108.800 -1.599 0.000 2.320 26 G HA2 0.374 4.335 3.960 0.001 0.000 0.296 26 G HA3 0.374 4.335 3.960 0.001 0.000 0.296 26 G C -3.462 171.229 174.900 -0.348 0.000 1.306 26 G CA -1.180 43.050 45.100 -1.449 0.000 0.836 26 G HN 0.238 nan 8.290 nan 0.000 0.517 27 P HA 0.362 nan 4.420 nan 0.000 0.274 27 P C 0.738 178.381 177.300 0.572 0.000 1.237 27 P CA 0.270 63.651 63.100 0.468 0.000 0.793 27 P CB 0.839 32.812 31.700 0.454 0.000 0.977 28 G N -0.200 108.937 108.800 0.561 0.000 2.491 28 G HA2 0.363 4.324 3.960 0.001 0.000 0.238 28 G HA3 0.363 4.324 3.960 0.001 0.000 0.238 28 G C 0.818 175.988 174.900 0.450 0.000 1.277 28 G CA 0.435 45.760 45.100 0.375 0.000 0.851 28 G HN 0.818 nan 8.290 nan 0.000 0.573 29 G N 2.148 111.077 108.800 0.215 0.000 2.472 29 G HA2 -0.161 3.800 3.960 0.001 0.000 0.217 29 G HA3 -0.161 3.800 3.960 0.001 0.000 0.217 29 G C -1.284 173.627 174.900 0.018 0.000 2.125 29 G CA 0.335 45.361 45.100 -0.123 0.000 1.637 29 G HN 0.629 nan 8.290 nan 0.000 0.548 30 P HA 0.047 nan 4.420 nan 0.000 0.230 30 P C 1.505 178.543 177.300 -0.437 0.000 1.158 30 P CA 1.537 64.574 63.100 -0.105 0.000 0.769 30 P CB -0.450 31.314 31.700 0.107 0.000 0.807 31 H N -0.498 118.352 119.070 -0.366 0.000 2.421 31 H HA -0.069 4.487 4.556 0.001 0.000 0.298 31 H C 1.290 176.243 175.328 -0.624 0.000 1.087 31 H CA 2.123 57.861 56.048 -0.515 0.000 1.330 31 H CB -1.568 27.886 29.762 -0.513 0.000 1.388 31 H HN 0.138 nan 8.280 nan 0.000 0.526 32 T N -0.697 113.009 114.554 -1.413 0.000 2.708 32 T HA 0.010 4.361 4.350 0.001 0.000 0.266 32 T C 2.436 176.434 174.700 -1.170 0.000 1.037 32 T CA 1.501 62.861 62.100 -1.233 0.000 1.146 32 T CB -0.838 67.294 68.868 -1.225 0.000 0.865 32 T HN 0.468 nan 8.240 nan 0.000 0.435 33 A N 1.665 123.665 122.820 -1.368 0.000 1.902 33 A HA 0.128 4.449 4.320 0.001 0.000 0.217 33 A C 2.504 179.515 177.584 -0.956 0.000 1.181 33 A CA 1.423 52.743 52.037 -1.195 0.000 0.623 33 A CB -0.996 17.223 19.000 -1.303 0.000 0.818 33 A HN 0.539 nan 8.150 nan 0.000 0.443 34 L N -0.734 119.970 121.223 -0.865 0.000 2.093 34 L HA -0.178 4.163 4.340 0.001 0.000 0.208 34 L C 2.569 179.227 176.870 -0.353 0.000 1.085 34 L CA 1.379 55.861 54.840 -0.597 0.000 0.755 34 L CB -0.376 41.314 42.059 -0.615 0.000 0.904 34 L HN 0.392 nan 8.230 nan 0.000 0.435 35 K N -0.152 120.033 120.400 -0.360 0.000 2.057 35 K HA -0.159 4.161 4.320 0.001 0.000 0.206 35 K C 1.628 178.131 176.600 -0.161 0.000 1.050 35 K CA 1.370 57.530 56.287 -0.211 0.000 0.935 35 K CB -0.232 32.153 32.500 -0.191 0.000 0.715 35 K HN 0.272 nan 8.250 nan 0.000 0.439 36 D N 1.198 121.474 120.400 -0.208 0.000 2.104 36 D HA -0.129 4.511 4.640 0.001 0.000 0.194 36 D C 1.968 178.220 176.300 -0.080 0.000 0.994 36 D CA 1.028 54.954 54.000 -0.123 0.000 0.830 36 D CB -0.310 40.431 40.800 -0.098 0.000 0.959 36 D HN 0.136 nan 8.370 nan 0.000 0.452 37 I N 1.044 121.531 120.570 -0.139 0.000 2.226 37 I HA -0.256 3.915 4.170 0.001 0.000 0.245 37 I C 2.435 178.677 176.117 0.209 0.000 1.100 37 I CA 1.029 62.340 61.300 0.017 0.000 1.374 37 I CB -0.188 37.736 38.000 -0.127 0.000 1.057 37 I HN -0.072 nan 8.210 nan 0.000 0.413 38 A N 0.906 123.806 122.820 0.134 0.000 1.865 38 A HA -0.321 3.999 4.320 0.001 0.000 0.217 38 A C 2.070 179.702 177.584 0.080 0.000 1.191 38 A CA 2.564 54.668 52.037 0.112 0.000 0.623 38 A CB -1.123 17.848 19.000 -0.049 0.000 0.826 38 A HN 0.515 nan 8.150 nan 0.000 0.444 39 N N -0.443 118.272 118.700 0.025 0.000 2.036 39 N HA -0.234 4.507 4.740 0.001 0.000 0.195 39 N C 1.798 177.326 175.510 0.031 0.000 1.037 39 N CA 2.266 55.323 53.050 0.011 0.000 0.855 39 N CB -0.251 38.232 38.487 -0.007 0.000 1.033 39 N HN 0.523 nan 8.380 nan 0.000 0.423 40 K N -1.325 119.115 120.400 0.067 0.000 2.097 40 K HA -0.210 4.111 4.320 0.001 0.000 0.206 40 K C 1.941 178.579 176.600 0.062 0.000 1.049 40 K CA 1.199 57.537 56.287 0.086 0.000 0.933 40 K CB -0.279 32.310 32.500 0.148 0.000 0.717 40 K HN 0.337 nan 8.250 nan 0.000 0.442 41 Y N 0.987 121.236 120.300 -0.084 0.000 2.200 41 Y HA -0.169 4.382 4.550 0.001 0.000 0.290 41 Y C 2.297 178.083 175.900 -0.191 0.000 1.137 41 Y CA 1.752 59.663 58.100 -0.316 0.000 1.163 41 Y CB -0.197 38.088 38.460 -0.291 0.000 0.988 41 Y HN 0.018 nan 8.280 nan 0.000 0.518 42 S N 0.234 115.901 115.700 -0.056 0.000 2.368 42 S HA -0.224 4.247 4.470 0.001 0.000 0.225 42 S C 1.773 176.285 174.600 -0.146 0.000 1.030 42 S CA 1.577 59.707 58.200 -0.117 0.000 0.999 42 S CB -0.356 62.813 63.200 -0.050 0.000 0.844 42 S HN 0.552 nan 8.310 nan 0.000 0.459 43 E N 1.027 121.167 120.200 -0.100 0.000 2.086 43 E HA -0.243 4.107 4.350 0.001 0.000 0.200 43 E C 2.175 178.701 176.600 -0.124 0.000 1.012 43 E CA 1.330 57.678 56.400 -0.086 0.000 0.812 43 E CB -0.135 29.536 29.700 -0.047 0.000 0.743 43 E HN 0.411 nan 8.360 nan 0.000 0.453 44 K N 0.091 120.383 120.400 -0.180 0.000 2.001 44 K HA -0.129 4.192 4.320 0.001 0.000 0.208 44 K C 2.263 178.710 176.600 -0.257 0.000 1.048 44 K CA 1.950 58.115 56.287 -0.204 0.000 0.932 44 K CB -0.046 32.315 32.500 -0.232 0.000 0.715 44 K HN 0.234 nan 8.250 nan 0.000 0.437 45 T N -4.127 110.178 114.554 -0.415 0.000 3.037 45 T HA 0.215 4.566 4.350 0.001 0.000 0.252 45 T C 1.367 175.926 174.700 -0.235 0.000 1.073 45 T CA 0.688 62.559 62.100 -0.383 0.000 1.091 45 T CB 0.469 68.944 68.868 -0.655 0.000 0.935 45 T HN 0.438 nan 8.240 nan 0.000 0.488 46 G N 0.892 109.568 108.800 -0.207 0.000 2.176 46 G HA2 -0.224 3.736 3.960 0.001 0.000 0.253 46 G HA3 -0.224 3.736 3.960 0.001 0.000 0.253 46 G C 0.073 174.911 174.900 -0.103 0.000 0.979 46 G CA 0.020 45.045 45.100 -0.125 0.000 0.641 46 G HN 0.721 nan 8.290 nan 0.000 0.530 47 V N 1.385 121.224 119.914 -0.125 0.000 2.530 47 V HA 0.370 4.490 4.120 0.001 0.000 0.282 47 V C 0.934 177.005 176.094 -0.038 0.000 1.048 47 V CA -0.221 62.051 62.300 -0.047 0.000 0.997 47 V CB 1.627 33.476 31.823 0.043 0.000 0.987 47 V HN 0.357 nan 8.190 nan 0.000 0.477 48 K N 4.032 124.404 120.400 -0.047 0.000 2.297 48 K HA 0.474 4.795 4.320 0.001 0.000 0.286 48 K C -1.120 175.413 176.600 -0.111 0.000 1.053 48 K CA -0.332 55.916 56.287 -0.065 0.000 0.940 48 K CB 1.041 33.508 32.500 -0.055 0.000 1.019 48 K HN 0.511 nan 8.250 nan 0.000 0.475 49 V N 5.260 125.082 119.914 -0.154 0.000 2.378 49 V HA 0.229 4.350 4.120 0.001 0.000 0.288 49 V C -0.585 175.380 176.094 -0.215 0.000 1.016 49 V CA -1.099 61.027 62.300 -0.290 0.000 0.840 49 V CB 1.447 32.965 31.823 -0.509 0.000 0.994 49 V HN 0.773 nan 8.190 nan 0.000 0.431 50 N N 3.573 122.150 118.700 -0.204 0.000 2.425 50 N HA 0.426 5.167 4.740 0.001 0.000 0.268 50 N C -0.712 174.691 175.510 -0.178 0.000 0.991 50 N CA -0.305 52.649 53.050 -0.160 0.000 0.931 50 N CB 2.383 40.783 38.487 -0.145 0.000 1.130 50 N HN 0.387 nan 8.380 nan 0.000 0.493 51 V N 3.371 123.221 119.914 -0.107 0.000 2.277 51 V HA 0.214 4.334 4.120 0.001 0.000 0.269 51 V C 0.071 176.191 176.094 0.044 0.000 1.036 51 V CA -0.887 61.393 62.300 -0.034 0.000 0.821 51 V CB 0.063 31.872 31.823 -0.024 0.000 1.052 51 V HN 0.495 nan 8.190 nan 0.000 0.462 52 N N 5.340 123.944 118.700 -0.160 0.000 2.499 52 N HA 0.632 5.372 4.740 0.001 0.000 0.281 52 N C -0.665 174.801 175.510 -0.072 0.000 1.098 52 N CA -0.010 52.888 53.050 -0.252 0.000 0.979 52 N CB 2.127 40.181 38.487 -0.721 0.000 1.121 52 N HN 0.639 nan 8.380 nan 0.000 0.466 53 F N -1.611 118.293 119.950 -0.076 0.000 2.668 53 F HA 0.828 5.355 4.527 0.001 0.000 0.309 53 F C 0.103 176.039 175.800 0.226 0.000 1.117 53 F CA -0.694 57.325 58.000 0.033 0.000 0.951 53 F CB 1.402 40.425 39.000 0.038 0.000 1.323 53 F HN 0.654 nan 8.300 nan 0.000 0.451 54 G N 0.734 109.874 108.800 0.566 0.000 2.359 54 G HA2 0.318 4.279 3.960 0.001 0.000 0.303 54 G HA3 0.318 4.279 3.960 0.001 0.000 0.303 54 G C -3.554 171.657 174.900 0.517 0.000 1.293 54 G CA -1.045 44.339 45.100 0.473 0.000 0.964 54 G HN 0.570 nan 8.290 nan 0.000 0.531 55 P HA 0.142 nan 4.420 nan 0.000 0.266 55 P C 0.923 178.089 177.300 -0.223 0.000 1.195 55 P CA 0.112 63.269 63.100 0.095 0.000 0.768 55 P CB 0.847 32.568 31.700 0.035 0.000 0.838 56 Q N 3.422 123.001 119.800 -0.368 0.000 2.096 56 Q HA -0.302 4.038 4.340 0.001 0.000 0.208 56 Q C 1.795 177.222 176.000 -0.954 0.000 0.993 56 Q CA 2.406 57.602 55.803 -1.011 0.000 0.862 56 Q CB -0.589 27.785 28.738 -0.607 0.000 0.915 56 Q HN 0.537 nan 8.270 nan 0.000 0.416 57 A N 0.228 122.759 122.820 -0.483 0.000 1.978 57 A HA -0.227 4.093 4.320 0.001 0.000 0.220 57 A C 2.216 179.668 177.584 -0.219 0.000 1.170 57 A CA 2.181 54.038 52.037 -0.300 0.000 0.636 57 A CB -1.160 17.728 19.000 -0.186 0.000 0.810 57 A HN 0.734 nan 8.150 nan 0.000 0.448 58 T N -3.362 111.054 114.554 -0.231 0.000 2.904 58 T HA -0.124 4.226 4.350 0.001 0.000 0.267 58 T C 1.529 176.269 174.700 0.067 0.000 1.059 58 T CA 1.184 63.252 62.100 -0.054 0.000 1.137 58 T CB -0.465 68.418 68.868 0.025 0.000 0.879 58 T HN 0.917 nan 8.240 nan 0.000 0.467 59 W N -1.187 120.190 121.300 0.130 0.000 2.870 59 W HA 0.407 5.068 4.660 0.001 0.000 0.358 59 W C 1.187 177.764 176.519 0.097 0.000 1.043 59 W CA -0.903 56.541 57.345 0.166 0.000 1.692 59 W CB -0.641 29.008 29.460 0.315 0.000 1.100 59 W HN 0.088 nan 8.180 nan 0.000 0.557 60 F N 3.488 123.312 119.950 -0.210 0.000 2.095 60 F HA -0.195 4.332 4.527 0.001 0.000 0.298 60 F C 2.322 178.088 175.800 -0.057 0.000 1.104 60 F CA 2.222 60.099 58.000 -0.205 0.000 1.232 60 F CB -0.228 38.505 39.000 -0.445 0.000 0.987 60 F HN -0.290 nan 8.300 nan 0.000 0.475 61 E N 0.436 120.564 120.200 -0.121 0.000 2.077 61 E HA -0.242 4.109 4.350 0.001 0.000 0.193 61 E C 2.246 178.764 176.600 -0.136 0.000 0.989 61 E CA 1.282 57.572 56.400 -0.183 0.000 0.800 61 E CB -0.506 29.167 29.700 -0.044 0.000 0.746 61 E HN 0.456 nan 8.360 nan 0.000 0.452 62 K N 0.524 120.911 120.400 -0.022 0.000 2.097 62 K HA -0.044 4.277 4.320 0.001 0.000 0.205 62 K C 2.072 178.595 176.600 -0.129 0.000 1.050 62 K CA 1.042 57.339 56.287 0.018 0.000 0.938 62 K CB -0.053 32.556 32.500 0.181 0.000 0.718 62 K HN 0.054 nan 8.250 nan 0.000 0.442 63 A N 1.456 124.025 122.820 -0.418 0.000 1.940 63 A HA -0.191 4.129 4.320 0.001 0.000 0.219 63 A C 1.837 179.335 177.584 -0.144 0.000 1.176 63 A CA 1.605 53.175 52.037 -0.779 0.000 0.631 63 A CB -0.357 18.251 19.000 -0.655 0.000 0.814 63 A HN 0.294 nan 8.150 nan 0.000 0.446 64 K N -0.397 119.942 120.400 -0.101 0.000 2.147 64 K HA -0.171 4.149 4.320 0.001 0.000 0.205 64 K C 1.930 178.533 176.600 0.005 0.000 1.049 64 K CA 1.746 58.020 56.287 -0.021 0.000 0.936 64 K CB -0.099 32.245 32.500 -0.260 0.000 0.722 64 K HN 0.475 nan 8.250 nan 0.000 0.446 65 K N 0.499 120.886 120.400 -0.021 0.000 2.044 65 K HA -0.098 4.223 4.320 0.001 0.000 0.204 65 K C 1.134 177.758 176.600 0.039 0.000 1.049 65 K CA 1.604 57.898 56.287 0.011 0.000 0.945 65 K CB 0.160 32.668 32.500 0.014 0.000 0.724 65 K HN 0.225 nan 8.250 nan 0.000 0.440 66 D N -1.047 119.394 120.400 0.067 0.000 2.539 66 D HA 0.160 4.801 4.640 0.001 0.000 0.232 66 D C -0.329 176.080 176.300 0.181 0.000 1.256 66 D CA -0.476 53.591 54.000 0.111 0.000 0.810 66 D CB -0.057 40.817 40.800 0.124 0.000 1.090 66 D HN 0.052 nan 8.370 nan 0.000 0.519 67 A N 0.724 123.651 122.820 0.177 0.000 2.548 67 A HA 0.182 4.502 4.320 0.001 0.000 0.247 67 A C 0.747 178.460 177.584 0.215 0.000 1.067 67 A CA 0.155 52.362 52.037 0.283 0.000 0.757 67 A CB 0.341 19.408 19.000 0.111 0.000 0.996 67 A HN 0.134 nan 8.150 nan 0.000 0.504 68 D N 1.360 121.881 120.400 0.202 0.000 2.323 68 D HA 0.193 4.834 4.640 0.001 0.000 0.218 68 D C 0.199 176.610 176.300 0.186 0.000 0.973 68 D CA 1.181 55.255 54.000 0.123 0.000 0.890 68 D CB 0.293 41.138 40.800 0.074 0.000 1.011 68 D HN 0.583 nan 8.370 nan 0.000 0.499 69 I N 1.235 121.943 120.570 0.230 0.000 2.619 69 I HA 0.233 4.404 4.170 0.001 0.000 0.292 69 I C -0.901 175.309 176.117 0.155 0.000 1.100 69 I CA -0.649 60.794 61.300 0.238 0.000 1.043 69 I CB 2.939 41.077 38.000 0.230 0.000 1.239 69 I HN -0.332 nan 8.210 nan 0.000 0.420 70 L N 6.097 127.334 121.223 0.023 0.000 2.272 70 L HA 0.511 4.852 4.340 0.001 0.000 0.289 70 L C -0.644 176.189 176.870 -0.060 0.000 1.032 70 L CA -0.625 54.100 54.840 -0.192 0.000 0.810 70 L CB 0.782 42.556 42.059 -0.476 0.000 1.205 70 L HN 0.452 nan 8.230 nan 0.000 0.422 71 F N 0.830 120.736 119.950 -0.073 0.000 2.470 71 F HA 0.949 5.477 4.527 0.001 0.000 0.329 71 F C 0.303 176.067 175.800 -0.060 0.000 1.072 71 F CA -0.785 57.143 58.000 -0.120 0.000 0.989 71 F CB 1.425 40.450 39.000 0.041 0.000 1.193 71 F HN 0.360 nan 8.300 nan 0.000 0.481 72 G N -0.292 108.509 108.800 0.001 0.000 2.605 72 G HA2 0.575 4.536 3.960 0.001 0.000 0.296 72 G HA3 0.575 4.536 3.960 0.001 0.000 0.296 72 G C -0.790 174.228 174.900 0.197 0.000 1.304 72 G CA -0.724 44.412 45.100 0.061 0.000 0.941 72 G HN 1.091 nan 8.290 nan 0.000 0.475 73 A N -0.489 122.483 122.820 0.253 0.000 2.390 73 A HA 0.651 4.972 4.320 0.001 0.000 0.232 73 A C 0.983 178.656 177.584 0.148 0.000 1.233 73 A CA 1.022 53.245 52.037 0.310 0.000 0.907 73 A CB -0.224 19.017 19.000 0.402 0.000 0.967 73 A HN 1.871 nan 8.150 nan 0.000 0.512 74 S N -2.406 113.371 115.700 0.128 0.000 2.655 74 S HA 0.271 4.741 4.470 0.001 0.000 0.266 74 S C -0.057 174.590 174.600 0.077 0.000 1.149 74 S CA 0.083 58.336 58.200 0.089 0.000 0.818 74 S CB 0.466 63.746 63.200 0.133 0.000 1.130 74 S HN 0.020 nan 8.310 nan 0.000 0.476 75 D N 0.287 120.729 120.400 0.070 0.000 2.110 75 D HA -0.093 4.547 4.640 0.001 0.000 0.202 75 D C 1.818 178.153 176.300 0.058 0.000 0.975 75 D CA 1.897 55.927 54.000 0.050 0.000 0.839 75 D CB 0.035 40.861 40.800 0.043 0.000 0.996 75 D HN 0.673 nan 8.370 nan 0.000 0.464 76 Q N 1.011 120.855 119.800 0.073 0.000 2.135 76 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 76 Q C 2.038 178.083 176.000 0.075 0.000 0.981 76 Q CA 2.437 58.282 55.803 0.069 0.000 0.856 76 Q CB -0.955 27.827 28.738 0.074 0.000 0.902 76 Q HN 0.192 nan 8.270 nan 0.000 0.425 77 S N 0.050 115.810 115.700 0.099 0.000 2.395 77 S HA 0.151 4.621 4.470 0.001 0.000 0.225 77 S C 2.156 176.810 174.600 0.090 0.000 1.027 77 S CA 0.463 58.727 58.200 0.106 0.000 0.965 77 S CB -0.596 62.696 63.200 0.154 0.000 0.812 77 S HN 0.544 nan 8.310 nan 0.000 0.482 78 A N 1.875 124.741 122.820 0.076 0.000 1.898 78 A HA 0.150 4.471 4.320 0.001 0.000 0.216 78 A C 2.210 179.819 177.584 0.042 0.000 1.181 78 A CA 1.375 53.441 52.037 0.048 0.000 0.620 78 A CB -0.877 18.129 19.000 0.010 0.000 0.819 78 A HN 0.500 nan 8.150 nan 0.000 0.442 79 L N -0.163 121.086 121.223 0.043 0.000 2.017 79 L HA -0.100 4.240 4.340 0.001 0.000 0.208 79 L C 2.698 179.600 176.870 0.052 0.000 1.073 79 L CA 2.210 57.077 54.840 0.044 0.000 0.745 79 L CB -0.642 41.441 42.059 0.040 0.000 0.894 79 L HN 0.345 nan 8.230 nan 0.000 0.432 80 A N -0.228 122.621 122.820 0.048 0.000 1.883 80 A HA -0.209 4.112 4.320 0.001 0.000 0.217 80 A C 2.268 179.876 177.584 0.039 0.000 1.186 80 A CA 2.280 54.337 52.037 0.034 0.000 0.624 80 A CB -0.942 18.072 19.000 0.025 0.000 0.822 80 A HN 0.521 nan 8.150 nan 0.000 0.444 81 I N -0.403 120.208 120.570 0.069 0.000 2.252 81 I HA -0.240 3.930 4.170 0.001 0.000 0.245 81 I C 2.944 179.214 176.117 0.254 0.000 1.102 81 I CA 0.992 62.369 61.300 0.130 0.000 1.385 81 I CB -0.327 37.790 38.000 0.195 0.000 1.064 81 I HN 0.354 nan 8.210 nan 0.000 0.414 82 A N 0.017 122.926 122.820 0.148 0.000 1.972 82 A HA -0.180 4.140 4.320 0.001 0.000 0.219 82 A C 2.427 180.154 177.584 0.239 0.000 1.169 82 A CA 1.998 54.103 52.037 0.115 0.000 0.635 82 A CB -0.625 18.383 19.000 0.013 0.000 0.810 82 A HN 0.389 nan 8.150 nan 0.000 0.446 83 S N 0.181 115.977 115.700 0.161 0.000 2.447 83 S HA -0.107 4.364 4.470 0.001 0.000 0.233 83 S C 1.217 175.894 174.600 0.130 0.000 1.006 83 S CA 1.166 59.445 58.200 0.132 0.000 0.957 83 S CB -0.299 62.943 63.200 0.070 0.000 0.773 83 S HN 0.580 nan 8.310 nan 0.000 0.507 84 D N 0.425 120.892 120.400 0.111 0.000 2.312 84 D HA 0.060 4.701 4.640 0.001 0.000 0.211 84 D C 0.829 177.162 176.300 0.055 0.000 0.964 84 D CA 0.603 54.584 54.000 -0.031 0.000 0.877 84 D CB -0.138 40.469 40.800 -0.322 0.000 0.924 84 D HN 0.413 nan 8.370 nan 0.000 0.515 85 F N 0.152 120.238 119.950 0.227 0.000 2.765 85 F HA 0.233 4.760 4.527 0.001 0.000 0.302 85 F C 1.963 177.894 175.800 0.218 0.000 1.111 85 F CA 0.254 58.414 58.000 0.265 0.000 1.359 85 F CB 0.134 39.316 39.000 0.303 0.000 1.097 85 F HN -0.035 nan 8.300 nan 0.000 0.577 86 G N 1.699 110.678 108.800 0.298 0.000 2.550 86 G HA2 -0.428 3.533 3.960 0.001 0.000 0.277 86 G HA3 -0.428 3.533 3.960 0.001 0.000 0.277 86 G C 1.227 176.248 174.900 0.202 0.000 1.190 86 G CA 0.415 45.634 45.100 0.198 0.000 0.971 86 G HN 0.430 nan 8.290 nan 0.000 0.559 87 K N 0.589 121.073 120.400 0.140 0.000 2.442 87 K HA -0.025 4.295 4.320 0.001 0.000 0.198 87 K C 1.492 178.145 176.600 0.087 0.000 1.044 87 K CA 1.979 58.324 56.287 0.098 0.000 0.948 87 K CB -0.119 32.417 32.500 0.060 0.000 0.762 87 K HN 0.382 nan 8.250 nan 0.000 0.472 88 D N 0.752 121.241 120.400 0.148 0.000 2.092 88 D HA -0.050 4.591 4.640 0.001 0.000 0.193 88 D C 0.182 176.391 176.300 -0.152 0.000 0.994 88 D CA 1.127 55.151 54.000 0.038 0.000 0.828 88 D CB -0.051 40.901 40.800 0.252 0.000 0.963 88 D HN 0.164 nan 8.370 nan 0.000 0.450 89 F N -0.502 119.487 119.950 0.064 0.000 2.556 89 F HA 0.307 4.834 4.527 0.001 0.000 0.327 89 F C 0.569 176.395 175.800 0.044 0.000 1.059 89 F CA -1.002 57.014 58.000 0.027 0.000 0.953 89 F CB 1.336 40.334 39.000 -0.003 0.000 1.227 89 F HN -0.340 nan 8.300 nan 0.000 0.478 90 N N 0.914 119.734 118.700 0.200 0.000 2.564 90 N HA 0.270 5.011 4.740 0.001 0.000 0.248 90 N C 0.716 176.298 175.510 0.119 0.000 0.986 90 N CA -0.366 52.759 53.050 0.126 0.000 0.921 90 N CB 1.389 39.916 38.487 0.067 0.000 1.136 90 N HN 0.623 nan 8.380 nan 0.000 0.509 91 V N 1.598 121.581 119.914 0.114 0.000 2.794 91 V HA -0.201 3.920 4.120 0.001 0.000 0.260 91 V C 1.837 177.965 176.094 0.057 0.000 1.103 91 V CA 2.165 64.516 62.300 0.085 0.000 1.125 91 V CB -0.885 30.983 31.823 0.076 0.000 0.702 91 V HN 0.688 nan 8.190 nan 0.000 0.494 92 S N 0.285 116.016 115.700 0.052 0.000 2.481 92 S HA -0.025 4.445 4.470 0.001 0.000 0.231 92 S C 1.641 176.258 174.600 0.029 0.000 0.996 92 S CA 0.942 59.163 58.200 0.034 0.000 0.942 92 S CB -0.522 62.696 63.200 0.030 0.000 0.768 92 S HN 0.772 nan 8.310 nan 0.000 0.520 93 K N 0.777 121.200 120.400 0.040 0.000 2.437 93 K HA 0.354 4.675 4.320 0.001 0.000 0.198 93 K C -0.301 176.314 176.600 0.025 0.000 1.024 93 K CA -0.173 56.133 56.287 0.032 0.000 1.148 93 K CB -0.025 32.500 32.500 0.041 0.000 0.860 93 K HN 0.435 nan 8.250 nan 0.000 0.515 94 I N 3.079 123.661 120.570 0.020 0.000 2.587 94 I HA -0.068 4.103 4.170 0.001 0.000 0.284 94 I C 0.115 176.214 176.117 -0.030 0.000 1.134 94 I CA 0.362 61.659 61.300 -0.006 0.000 1.410 94 I CB 0.305 38.301 38.000 -0.007 0.000 1.392 94 I HN -0.111 nan 8.210 nan 0.000 0.545 95 K N 8.283 128.648 120.400 -0.058 0.000 2.334 95 K HA 0.418 4.738 4.320 0.001 0.000 0.265 95 K C -2.543 173.989 176.600 -0.114 0.000 1.039 95 K CA -2.101 54.142 56.287 -0.072 0.000 0.920 95 K CB 1.105 33.565 32.500 -0.066 0.000 1.160 95 K HN 0.152 nan 8.250 nan 0.000 0.451 96 P HA 0.236 nan 4.420 nan 0.000 0.276 96 P C 0.203 177.436 177.300 -0.111 0.000 1.235 96 P CA -0.234 62.819 63.100 -0.078 0.000 0.772 96 P CB 0.822 32.508 31.700 -0.023 0.000 0.871 97 L N 1.719 122.864 121.223 -0.130 0.000 2.694 97 L HA 0.294 4.634 4.340 0.001 0.000 0.228 97 L C -0.066 176.396 176.870 -0.680 0.000 1.048 97 L CA 0.353 54.976 54.840 -0.362 0.000 0.887 97 L CB 0.198 42.083 42.059 -0.290 0.000 1.265 97 L HN 0.309 nan 8.230 nan 0.000 0.492 98 Y N -0.759 119.503 120.300 -0.063 0.000 2.588 98 Y HA 0.513 5.064 4.550 0.001 0.000 0.343 98 Y C -0.563 175.447 175.900 0.182 0.000 1.065 98 Y CA -1.437 56.605 58.100 -0.097 0.000 1.038 98 Y CB 1.877 40.144 38.460 -0.320 0.000 1.297 98 Y HN -0.072 nan 8.280 nan 0.000 0.467 99 F N 0.066 120.218 119.950 0.336 0.000 2.631 99 F HA 0.967 5.494 4.527 0.001 0.000 0.328 99 F C -0.899 175.044 175.800 0.239 0.000 1.067 99 F CA -1.115 57.056 58.000 0.286 0.000 0.969 99 F CB 1.717 40.819 39.000 0.171 0.000 1.332 99 F HN 0.431 nan 8.300 nan 0.000 0.490 100 R N 0.555 121.266 120.500 0.350 0.000 2.734 100 R HA 0.355 4.695 4.340 0.001 0.000 0.271 100 R C -1.497 175.002 176.300 0.331 0.000 1.021 100 R CA -0.646 55.554 56.100 0.167 0.000 0.893 100 R CB 1.184 31.239 30.300 -0.408 0.000 1.244 100 R HN 0.873 nan 8.270 nan 0.000 0.464 101 E N 1.447 121.803 120.200 0.260 0.000 2.319 101 E HA 0.534 4.884 4.350 0.001 0.000 0.268 101 E C -0.604 176.105 176.600 0.181 0.000 1.050 101 E CA -0.581 55.844 56.400 0.042 0.000 0.878 101 E CB 1.439 31.058 29.700 -0.135 0.000 1.066 101 E HN 0.671 nan 8.360 nan 0.000 0.406 102 A N 3.042 125.884 122.820 0.036 0.000 2.425 102 A HA 0.482 4.803 4.320 0.001 0.000 0.242 102 A C 0.482 177.942 177.584 -0.208 0.000 1.077 102 A CA -0.294 51.605 52.037 -0.230 0.000 0.781 102 A CB -0.165 18.588 19.000 -0.411 0.000 1.020 102 A HN 0.676 nan 8.150 nan 0.000 0.494 103 I N -1.789 118.616 120.570 -0.275 0.000 3.174 103 I HA 0.697 4.867 4.170 0.001 0.000 0.313 103 I C -0.902 175.064 176.117 -0.253 0.000 1.155 103 I CA -1.165 60.008 61.300 -0.212 0.000 0.977 103 I CB 2.064 39.959 38.000 -0.174 0.000 1.248 103 I HN 0.432 nan 8.210 nan 0.000 0.453 104 I N 3.330 123.798 120.570 -0.169 0.000 2.321 104 I HA 0.330 4.501 4.170 0.001 0.000 0.291 104 I C -0.826 175.192 176.117 -0.164 0.000 0.998 104 I CA -0.589 60.622 61.300 -0.147 0.000 1.227 104 I CB 1.612 39.581 38.000 -0.051 0.000 1.368 104 I HN 0.367 nan 8.210 nan 0.000 0.466 105 L N 7.765 128.836 121.223 -0.253 0.000 2.264 105 L HA 0.477 4.817 4.340 0.001 0.000 0.289 105 L C 0.388 177.262 176.870 0.006 0.000 1.044 105 L CA 0.243 54.943 54.840 -0.233 0.000 0.807 105 L CB 1.171 42.904 42.059 -0.544 0.000 1.192 105 L HN 0.726 nan 8.230 nan 0.000 0.425 106 T N 1.364 116.017 114.554 0.164 0.000 2.950 106 T HA 0.498 4.849 4.350 0.001 0.000 0.288 106 T C -0.064 174.911 174.700 0.457 0.000 1.035 106 T CA -0.992 61.294 62.100 0.309 0.000 1.028 106 T CB 1.174 70.127 68.868 0.140 0.000 1.109 106 T HN 0.495 nan 8.240 nan 0.000 0.514 107 Q N 1.104 121.075 119.800 0.285 0.000 2.386 107 Q HA 0.135 4.475 4.340 0.001 0.000 0.282 107 Q C 0.047 176.117 176.000 0.116 0.000 1.050 107 Q CA -0.051 55.814 55.803 0.105 0.000 0.918 107 Q CB 0.398 29.082 28.738 -0.090 0.000 1.266 107 Q HN 0.644 nan 8.270 nan 0.000 0.423 108 K N 0.482 120.945 120.400 0.105 0.000 2.511 108 K HA -0.001 4.320 4.320 0.001 0.000 0.277 108 K C 0.919 177.550 176.600 0.052 0.000 1.025 108 K CA 1.564 57.903 56.287 0.085 0.000 1.112 108 K CB -0.426 32.116 32.500 0.071 0.000 0.859 108 K HN 0.810 nan 8.250 nan 0.000 0.485 109 G N 3.445 112.274 108.800 0.050 0.000 2.195 109 G HA2 -0.349 3.612 3.960 0.001 0.000 0.246 109 G HA3 -0.349 3.612 3.960 0.001 0.000 0.246 109 G C 0.165 175.084 174.900 0.031 0.000 0.984 109 G CA 0.246 45.366 45.100 0.033 0.000 0.633 109 G HN 0.928 nan 8.290 nan 0.000 0.525 110 N N -0.180 118.545 118.700 0.043 0.000 2.688 110 N HA -0.147 4.594 4.740 0.001 0.000 0.258 110 N C -0.273 175.250 175.510 0.022 0.000 1.016 110 N CA 1.326 54.399 53.050 0.039 0.000 0.747 110 N CB -0.291 38.217 38.487 0.035 0.000 0.895 110 N HN 0.431 nan 8.380 nan 0.000 0.543 111 P HA -0.151 nan 4.420 nan 0.000 0.219 111 P C 1.386 178.686 177.300 0.001 0.000 1.146 111 P CA 1.008 64.110 63.100 0.003 0.000 0.808 111 P CB 0.133 31.830 31.700 -0.006 0.000 0.779 112 L N -1.211 120.013 121.223 0.002 0.000 2.591 112 L HA 0.135 4.476 4.340 0.001 0.000 0.228 112 L C 0.525 177.396 176.870 0.002 0.000 1.133 112 L CA 0.096 54.934 54.840 -0.002 0.000 0.880 112 L CB -0.574 41.480 42.059 -0.008 0.000 1.033 112 L HN -0.107 nan 8.230 nan 0.000 0.450 113 K N 0.413 120.818 120.400 0.008 0.000 3.117 113 K HA -0.158 4.162 4.320 0.001 0.000 0.269 113 K C -0.103 176.503 176.600 0.010 0.000 1.098 113 K CA 0.633 56.925 56.287 0.009 0.000 0.785 113 K CB -2.285 30.219 32.500 0.006 0.000 1.242 113 K HN 0.336 nan 8.250 nan 0.000 0.491 114 I N 1.240 121.818 120.570 0.013 0.000 2.618 114 I HA -0.062 4.108 4.170 0.001 0.000 0.284 114 I C 1.554 177.681 176.117 0.016 0.000 1.146 114 I CA 0.617 61.926 61.300 0.015 0.000 1.425 114 I CB 0.384 38.394 38.000 0.017 0.000 1.383 114 I HN 0.079 nan 8.210 nan 0.000 0.562 115 K N 4.446 124.857 120.400 0.018 0.000 2.402 115 K HA 0.412 4.732 4.320 0.001 0.000 0.204 115 K C 0.430 177.041 176.600 0.019 0.000 1.056 115 K CA -0.173 56.124 56.287 0.017 0.000 1.069 115 K CB 1.192 33.702 32.500 0.016 0.000 0.888 115 K HN 0.920 nan 8.250 nan 0.000 0.546 116 G N 0.264 109.079 108.800 0.026 0.000 2.343 116 G HA2 -0.017 3.944 3.960 0.001 0.000 0.289 116 G HA3 -0.017 3.944 3.960 0.001 0.000 0.289 116 G C -0.077 174.862 174.900 0.064 0.000 1.295 116 G CA -0.940 44.179 45.100 0.032 0.000 0.869 116 G HN -0.048 nan 8.290 nan 0.000 0.522 117 L N 0.014 121.282 121.223 0.076 0.000 2.056 117 L HA -0.015 4.326 4.340 0.001 0.000 0.207 117 L C 3.047 180.026 176.870 0.183 0.000 1.078 117 L CA 1.662 56.594 54.840 0.154 0.000 0.749 117 L CB -0.396 41.697 42.059 0.057 0.000 0.901 117 L HN 0.610 nan 8.230 nan 0.000 0.433 118 K N -0.253 120.208 120.400 0.102 0.000 2.103 118 K HA -0.230 4.091 4.320 0.001 0.000 0.207 118 K C 1.763 178.419 176.600 0.095 0.000 1.048 118 K CA 1.596 57.942 56.287 0.097 0.000 0.930 118 K CB -0.176 32.358 32.500 0.057 0.000 0.716 118 K HN 0.181 nan 8.250 nan 0.000 0.444 119 D N 1.007 121.451 120.400 0.073 0.000 2.123 119 D HA -0.130 4.511 4.640 0.001 0.000 0.196 119 D C 1.718 178.044 176.300 0.043 0.000 0.992 119 D CA 0.954 54.983 54.000 0.048 0.000 0.833 119 D CB -0.029 40.792 40.800 0.035 0.000 0.954 119 D HN 0.102 nan 8.370 nan 0.000 0.455 120 L N -0.159 121.107 121.223 0.070 0.000 2.275 120 L HA -0.080 4.261 4.340 0.001 0.000 0.215 120 L C 2.357 179.208 176.870 -0.031 0.000 1.119 120 L CA 0.875 55.715 54.840 -0.001 0.000 0.790 120 L CB -0.279 41.783 42.059 0.004 0.000 0.919 120 L HN 0.010 nan 8.230 nan 0.000 0.443 121 A N -0.202 122.690 122.820 0.121 0.000 2.016 121 A HA -0.080 4.240 4.320 0.001 0.000 0.217 121 A C 1.881 179.491 177.584 0.043 0.000 1.162 121 A CA 1.041 53.151 52.037 0.120 0.000 0.662 121 A CB -0.179 18.952 19.000 0.220 0.000 0.812 121 A HN 0.398 nan 8.150 nan 0.000 0.450 122 N N -0.214 118.507 118.700 0.034 0.000 2.356 122 N HA 0.076 4.817 4.740 0.001 0.000 0.178 122 N C 0.060 175.568 175.510 -0.003 0.000 1.075 122 N CA 0.379 53.439 53.050 0.018 0.000 0.889 122 N CB 0.350 38.852 38.487 0.026 0.000 0.999 122 N HN 0.478 nan 8.380 nan 0.000 0.464 123 K N 0.975 121.365 120.400 -0.017 0.000 2.106 123 K HA 0.315 4.636 4.320 0.001 0.000 0.246 123 K C 0.008 176.579 176.600 -0.049 0.000 0.987 123 K CA -0.514 55.756 56.287 -0.028 0.000 0.904 123 K CB 1.489 33.974 32.500 -0.026 0.000 1.071 123 K HN -0.203 nan 8.250 nan 0.000 0.453 124 K N 2.268 122.641 120.400 -0.046 0.000 2.171 124 K HA 0.127 4.447 4.320 0.001 0.000 0.274 124 K C -0.347 176.211 176.600 -0.070 0.000 1.110 124 K CA -0.227 56.025 56.287 -0.058 0.000 0.952 124 K CB -0.087 32.386 32.500 -0.045 0.000 1.309 124 K HN 0.336 nan 8.250 nan 0.000 0.414 125 V N -0.075 119.780 119.914 -0.099 0.000 3.040 125 V HA 0.544 4.665 4.120 0.001 0.000 0.312 125 V C -0.479 175.529 176.094 -0.144 0.000 1.115 125 V CA -1.451 60.783 62.300 -0.108 0.000 0.998 125 V CB 2.040 33.795 31.823 -0.114 0.000 1.042 125 V HN 0.531 nan 8.190 nan 0.000 0.433 126 R N 2.081 122.503 120.500 -0.130 0.000 2.338 126 R HA 0.772 5.112 4.340 0.001 0.000 0.317 126 R C -1.160 175.043 176.300 -0.161 0.000 0.968 126 R CA -0.445 55.563 56.100 -0.154 0.000 0.849 126 R CB 1.723 31.951 30.300 -0.121 0.000 1.128 126 R HN 0.724 nan 8.270 nan 0.000 0.448 127 I N 3.247 123.668 120.570 -0.248 0.000 2.474 127 I HA 0.361 4.532 4.170 0.001 0.000 0.294 127 I C -0.081 175.879 176.117 -0.263 0.000 1.005 127 I CA -1.309 59.837 61.300 -0.257 0.000 1.113 127 I CB 2.071 39.797 38.000 -0.456 0.000 1.289 127 I HN 0.264 nan 8.210 nan 0.000 0.436 128 V N 4.398 124.228 119.914 -0.140 0.000 2.581 128 V HA 0.833 4.954 4.120 0.001 0.000 0.303 128 V C -0.182 175.872 176.094 -0.067 0.000 1.041 128 V CA -0.764 61.436 62.300 -0.167 0.000 0.907 128 V CB 1.487 33.209 31.823 -0.168 0.000 0.994 128 V HN 0.584 nan 8.190 nan 0.000 0.442 129 V N 0.829 120.671 119.914 -0.120 0.000 2.841 129 V HA 0.804 4.925 4.120 0.001 0.000 0.310 129 V C -3.064 173.094 176.094 0.106 0.000 1.090 129 V CA -2.516 59.814 62.300 0.050 0.000 0.930 129 V CB 2.187 34.051 31.823 0.069 0.000 1.014 129 V HN 0.744 nan 8.190 nan 0.000 0.425 130 P HA 0.514 nan 4.420 nan 0.000 0.287 130 P C -0.910 176.543 177.300 0.254 0.000 1.307 130 P CA 0.231 63.443 63.100 0.187 0.000 0.777 130 P CB 0.682 32.500 31.700 0.198 0.000 0.883 131 E N 2.078 122.439 120.200 0.267 0.000 2.246 131 E HA 0.283 4.633 4.350 0.001 0.000 0.266 131 E C 1.168 177.867 176.600 0.166 0.000 0.880 131 E CA -0.643 55.914 56.400 0.261 0.000 0.762 131 E CB 2.105 32.026 29.700 0.368 0.000 1.180 131 E HN 0.427 nan 8.360 nan 0.000 0.416 132 G N 2.069 110.944 108.800 0.126 0.000 2.443 132 G HA2 -0.074 3.887 3.960 0.001 0.000 0.219 132 G HA3 -0.074 3.887 3.960 0.001 0.000 0.219 132 G C 0.924 175.851 174.900 0.046 0.000 1.131 132 G CA 0.579 45.727 45.100 0.080 0.000 0.775 132 G HN 0.741 nan 8.290 nan 0.000 0.547 133 A N -1.200 121.643 122.820 0.038 0.000 2.774 133 A HA 0.103 4.424 4.320 0.001 0.000 0.290 133 A C 2.142 179.723 177.584 -0.005 0.000 1.484 133 A CA 1.728 53.767 52.037 0.003 0.000 0.863 133 A CB -1.722 17.274 19.000 -0.006 0.000 0.989 133 A HN 2.329 nan 8.150 nan 0.000 0.554 134 G N -1.997 106.803 108.800 0.000 0.000 2.166 134 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 134 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 134 G C 0.558 175.445 174.900 -0.023 0.000 0.986 134 G CA 1.481 46.575 45.100 -0.011 0.000 0.683 134 G HN 1.143 nan 8.290 nan 0.000 0.527 135 K N -0.817 119.571 120.400 -0.021 0.000 2.477 135 K HA 0.411 4.731 4.320 0.001 0.000 0.208 135 K C 0.407 176.979 176.600 -0.046 0.000 1.117 135 K CA 0.686 56.950 56.287 -0.038 0.000 1.039 135 K CB 1.187 33.668 32.500 -0.031 0.000 0.937 135 K HN 0.292 nan 8.250 nan 0.000 0.570 136 S N 0.642 116.327 115.700 -0.025 0.000 2.536 136 S HA 0.348 4.818 4.470 0.001 0.000 0.271 136 S C -1.859 172.745 174.600 0.007 0.000 1.134 136 S CA -0.924 57.263 58.200 -0.022 0.000 0.897 136 S CB 0.816 64.019 63.200 0.005 0.000 1.094 136 S HN 0.075 nan 8.310 nan 0.000 0.473 137 N N 2.965 121.666 118.700 0.002 0.000 2.589 137 N HA 0.300 5.040 4.740 0.001 0.000 0.232 137 N C -0.832 174.743 175.510 0.108 0.000 1.015 137 N CA -0.146 52.930 53.050 0.043 0.000 0.931 137 N CB 1.423 39.920 38.487 0.017 0.000 1.150 137 N HN 0.583 nan 8.380 nan 0.000 0.512 138 T N -0.849 113.792 114.554 0.144 0.000 2.876 138 T HA 0.201 4.552 4.350 0.001 0.000 0.289 138 T C 1.254 176.113 174.700 0.264 0.000 1.014 138 T CA -0.657 61.571 62.100 0.214 0.000 0.986 138 T CB 0.787 69.780 68.868 0.208 0.000 1.021 138 T HN 0.362 nan 8.240 nan 0.000 0.458 139 S N 2.489 118.402 115.700 0.355 0.000 2.493 139 S HA 0.021 4.491 4.470 0.001 0.000 0.243 139 S C 2.084 177.002 174.600 0.530 0.000 0.991 139 S CA 1.147 59.608 58.200 0.434 0.000 0.957 139 S CB -0.614 62.904 63.200 0.529 0.000 0.756 139 S HN 0.913 nan 8.310 nan 0.000 0.521 140 G N 1.029 110.081 108.800 0.420 0.000 2.511 140 G HA2 0.082 4.043 3.960 0.001 0.000 0.217 140 G HA3 0.082 4.043 3.960 0.001 0.000 0.217 140 G C 0.522 175.577 174.900 0.258 0.000 1.133 140 G CA 0.316 45.609 45.100 0.322 0.000 0.792 140 G HN 0.515 nan 8.290 nan 0.000 0.539 141 T N 1.193 115.885 114.554 0.230 0.000 2.831 141 T HA 0.385 4.736 4.350 0.001 0.000 0.291 141 T C 1.474 176.243 174.700 0.114 0.000 0.981 141 T CA 1.084 63.283 62.100 0.165 0.000 1.174 141 T CB 0.599 69.545 68.868 0.131 0.000 0.929 141 T HN 0.926 nan 8.240 nan 0.000 0.532 142 G N 2.349 111.175 108.800 0.043 0.000 2.175 142 G HA2 -0.292 3.669 3.960 0.001 0.000 0.244 142 G HA3 -0.292 3.669 3.960 0.001 0.000 0.244 142 G C 0.971 175.814 174.900 -0.095 0.000 0.982 142 G CA 0.165 45.228 45.100 -0.062 0.000 0.641 142 G HN 0.614 nan 8.290 nan 0.000 0.527 143 V N 2.027 121.942 119.914 0.001 0.000 2.255 143 V HA -0.065 4.055 4.120 0.001 0.000 0.243 143 V C 2.730 178.794 176.094 -0.051 0.000 1.038 143 V CA 2.514 64.817 62.300 0.004 0.000 1.008 143 V CB -0.840 30.996 31.823 0.023 0.000 0.645 143 V HN 0.775 nan 8.190 nan 0.000 0.449 144 W N 2.393 123.675 121.300 -0.030 0.000 2.358 144 W HA -0.215 4.446 4.660 0.001 0.000 0.303 144 W C 2.059 178.474 176.519 -0.173 0.000 1.208 144 W CA 1.731 59.016 57.345 -0.100 0.000 1.274 144 W CB -0.833 28.669 29.460 0.070 0.000 1.138 144 W HN 0.579 nan 8.180 nan 0.000 0.515 145 E N 0.641 120.180 120.200 -1.103 0.000 2.152 145 E HA -0.209 4.141 4.350 0.001 0.000 0.192 145 E C 1.354 177.675 176.600 -0.464 0.000 0.983 145 E CA 1.550 57.295 56.400 -1.091 0.000 0.818 145 E CB -0.606 28.360 29.700 -1.225 0.000 0.758 145 E HN 0.025 nan 8.360 nan 0.000 0.467 146 D N 0.378 120.584 120.400 -0.324 0.000 2.224 146 D HA -0.020 4.621 4.640 0.001 0.000 0.205 146 D C 1.974 178.193 176.300 -0.136 0.000 0.965 146 D CA 1.001 54.894 54.000 -0.179 0.000 0.852 146 D CB 0.015 40.749 40.800 -0.109 0.000 0.947 146 D HN 0.299 nan 8.370 nan 0.000 0.494 147 M N -0.458 119.052 119.600 -0.149 0.000 2.115 147 M HA -0.015 4.466 4.480 0.001 0.000 0.261 147 M C 1.989 178.202 176.300 -0.145 0.000 1.079 147 M CA 0.706 55.930 55.300 -0.128 0.000 1.143 147 M CB -0.059 32.462 32.600 -0.131 0.000 1.332 147 M HN -0.057 nan 8.290 nan 0.000 0.421 148 I N 0.810 121.253 120.570 -0.212 0.000 2.830 148 I HA -0.044 4.126 4.170 0.001 0.000 0.263 148 I C 2.105 178.160 176.117 -0.104 0.000 1.230 148 I CA 0.939 62.120 61.300 -0.200 0.000 1.480 148 I CB -0.505 37.273 38.000 -0.370 0.000 1.095 148 I HN 0.201 nan 8.210 nan 0.000 0.455 149 G N -0.264 108.464 108.800 -0.119 0.000 2.484 149 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 149 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 149 G C 1.744 176.610 174.900 -0.057 0.000 1.130 149 G CA 0.040 45.089 45.100 -0.085 0.000 0.784 149 G HN 0.316 nan 8.290 nan 0.000 0.543 150 R N 0.392 120.857 120.500 -0.058 0.000 2.339 150 R HA -0.005 4.335 4.340 0.001 0.000 0.199 150 R C 2.532 178.819 176.300 -0.022 0.000 1.018 150 R CA 1.149 57.227 56.100 -0.036 0.000 1.036 150 R CB -0.149 30.133 30.300 -0.031 0.000 0.899 150 R HN 0.487 nan 8.270 nan 0.000 0.473 151 T N -2.499 112.042 114.554 -0.021 0.000 3.055 151 T HA -0.077 4.274 4.350 0.001 0.000 0.265 151 T C 0.692 175.392 174.700 0.001 0.000 1.111 151 T CA 0.066 62.163 62.100 -0.005 0.000 1.118 151 T CB 0.035 68.906 68.868 0.004 0.000 0.909 151 T HN 0.268 nan 8.240 nan 0.000 0.501 152 Q N 0.712 120.509 119.800 -0.004 0.000 2.453 152 Q HA -0.190 4.151 4.340 0.001 0.000 0.294 152 Q C -0.848 175.157 176.000 0.009 0.000 1.295 152 Q CA 0.881 56.684 55.803 -0.001 0.000 0.853 152 Q CB -1.941 26.796 28.738 -0.001 0.000 1.193 152 Q HN 0.802 nan 8.270 nan 0.000 0.461 153 D N -0.999 119.411 120.400 0.016 0.000 2.602 153 D HA 0.313 4.953 4.640 0.001 0.000 0.245 153 D C 0.159 176.483 176.300 0.039 0.000 1.325 153 D CA -0.556 53.460 54.000 0.026 0.000 0.952 153 D CB 0.890 41.708 40.800 0.029 0.000 1.317 153 D HN 0.046 nan 8.370 nan 0.000 0.577 154 I N 3.869 124.462 120.570 0.038 0.000 2.394 154 I HA -0.076 4.094 4.170 0.001 0.000 0.251 154 I C 1.809 177.966 176.117 0.067 0.000 1.136 154 I CA 1.490 62.821 61.300 0.051 0.000 1.425 154 I CB 0.012 38.037 38.000 0.041 0.000 1.079 154 I HN 0.421 nan 8.210 nan 0.000 0.425 155 K N -0.617 119.817 120.400 0.057 0.000 2.057 155 K HA -0.137 4.183 4.320 0.001 0.000 0.207 155 K C 1.953 178.601 176.600 0.079 0.000 1.049 155 K CA 1.996 58.319 56.287 0.060 0.000 0.931 155 K CB -0.364 32.163 32.500 0.045 0.000 0.714 155 K HN 0.344 nan 8.250 nan 0.000 0.440 156 T N 1.646 116.249 114.554 0.081 0.000 2.708 156 T HA -0.090 4.260 4.350 0.001 0.000 0.266 156 T C 1.905 176.702 174.700 0.162 0.000 1.037 156 T CA 1.140 63.304 62.100 0.106 0.000 1.146 156 T CB -0.207 68.711 68.868 0.083 0.000 0.865 156 T HN 0.126 nan 8.240 nan 0.000 0.435 157 I N 1.055 121.716 120.570 0.151 0.000 2.163 157 I HA -0.251 3.920 4.170 0.001 0.000 0.243 157 I C 2.843 179.126 176.117 0.277 0.000 1.085 157 I CA 1.478 62.914 61.300 0.226 0.000 1.347 157 I CB -0.480 37.619 38.000 0.164 0.000 1.044 157 I HN 0.281 nan 8.210 nan 0.000 0.408 158 Q N 0.516 120.427 119.800 0.185 0.000 2.084 158 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 158 Q C 2.089 178.166 176.000 0.130 0.000 0.978 158 Q CA 1.598 57.493 55.803 0.154 0.000 0.844 158 Q CB -0.116 28.683 28.738 0.102 0.000 0.898 158 Q HN 0.476 nan 8.270 nan 0.000 0.426 159 N N 0.058 118.830 118.700 0.121 0.000 2.142 159 N HA -0.150 4.591 4.740 0.001 0.000 0.186 159 N C 1.399 176.952 175.510 0.071 0.000 1.023 159 N CA 0.942 54.040 53.050 0.079 0.000 0.852 159 N CB -0.379 38.153 38.487 0.074 0.000 0.998 159 N HN 0.188 nan 8.380 nan 0.000 0.424 160 F N 1.986 121.932 119.950 -0.005 0.000 2.102 160 F HA -0.099 4.429 4.527 0.001 0.000 0.298 160 F C 2.595 178.274 175.800 -0.201 0.000 1.105 160 F CA 1.274 59.236 58.000 -0.063 0.000 1.239 160 F CB -0.005 39.007 39.000 0.020 0.000 0.991 160 F HN -0.082 nan 8.300 nan 0.000 0.474 161 R N 0.521 121.072 120.500 0.085 0.000 2.096 161 R HA -0.175 4.166 4.340 0.001 0.000 0.235 161 R C 1.886 178.106 176.300 -0.133 0.000 1.127 161 R CA 1.937 57.955 56.100 -0.137 0.000 0.968 161 R CB -0.606 29.763 30.300 0.115 0.000 0.861 161 R HN 0.432 nan 8.270 nan 0.000 0.440 162 N N 0.086 118.748 118.700 -0.064 0.000 2.364 162 N HA -0.110 4.631 4.740 0.001 0.000 0.183 162 N C 0.851 176.274 175.510 -0.145 0.000 1.022 162 N CA 0.671 53.680 53.050 -0.067 0.000 0.883 162 N CB 0.010 38.480 38.487 -0.028 0.000 0.965 162 N HN 0.227 nan 8.380 nan 0.000 0.438 163 N N 0.581 119.133 118.700 -0.245 0.000 2.412 163 N HA 0.104 4.844 4.740 0.001 0.000 0.184 163 N C -0.175 175.101 175.510 -0.389 0.000 1.101 163 N CA 0.218 53.086 53.050 -0.304 0.000 0.881 163 N CB 0.377 38.651 38.487 -0.355 0.000 0.969 163 N HN 0.216 nan 8.380 nan 0.000 0.459 164 I N 1.911 122.198 120.570 -0.472 0.000 2.421 164 I HA -0.028 4.143 4.170 0.001 0.000 0.291 164 I C 1.520 177.376 176.117 -0.435 0.000 1.089 164 I CA -0.292 60.660 61.300 -0.580 0.000 1.354 164 I CB 0.942 38.404 38.000 -0.897 0.000 1.413 164 I HN -0.129 nan 8.210 nan 0.000 0.513 165 V N 3.376 123.080 119.914 -0.350 0.000 3.235 165 V HA 0.396 4.516 4.120 0.001 0.000 0.259 165 V C 0.796 176.762 176.094 -0.213 0.000 1.133 165 V CA 0.517 62.682 62.300 -0.226 0.000 1.128 165 V CB -0.518 31.203 31.823 -0.169 0.000 0.757 165 V HN 0.744 nan 8.190 nan 0.000 0.469 166 A N -0.265 122.353 122.820 -0.336 0.000 2.513 166 A HA 0.753 5.074 4.320 0.001 0.000 0.296 166 A C -1.360 175.991 177.584 -0.389 0.000 1.052 166 A CA -0.440 51.456 52.037 -0.236 0.000 0.714 166 A CB 0.802 19.719 19.000 -0.139 0.000 1.279 166 A HN 0.208 nan 8.150 nan 0.000 0.397 167 F N 2.427 122.355 119.950 -0.036 0.000 2.361 167 F HA 0.493 5.021 4.527 0.001 0.000 0.364 167 F C 0.720 176.520 175.800 0.000 0.000 1.120 167 F CA -0.607 57.395 58.000 0.003 0.000 1.102 167 F CB 1.724 40.751 39.000 0.045 0.000 1.183 167 F HN 0.512 nan 8.300 nan 0.000 0.476 168 V N 1.842 121.823 119.914 0.112 0.000 2.837 168 V HA 0.488 4.608 4.120 0.001 0.000 0.310 168 V C -1.929 174.215 176.094 0.084 0.000 1.059 168 V CA -2.006 60.326 62.300 0.053 0.000 1.004 168 V CB 1.532 33.329 31.823 -0.043 0.000 1.045 168 V HN 0.422 nan 8.190 nan 0.000 0.465 169 P HA -0.002 nan 4.420 nan 0.000 0.226 169 P C -0.188 177.162 177.300 0.082 0.000 1.153 169 P CA 1.175 64.313 63.100 0.063 0.000 0.777 169 P CB -0.196 31.523 31.700 0.032 0.000 0.794 170 N N -3.984 114.762 118.700 0.078 0.000 3.185 170 N HA 0.121 4.862 4.740 0.001 0.000 0.238 170 N C 0.215 175.777 175.510 0.086 0.000 1.451 170 N CA -0.693 52.431 53.050 0.122 0.000 0.888 170 N CB -0.266 38.304 38.487 0.138 0.000 1.413 170 N HN -0.464 nan 8.380 nan 0.000 0.511 171 S N -1.110 114.686 115.700 0.160 0.000 2.399 171 S HA 0.002 4.473 4.470 0.001 0.000 0.231 171 S C 1.694 176.192 174.600 -0.169 0.000 1.022 171 S CA 1.366 59.593 58.200 0.044 0.000 0.983 171 S CB -0.879 62.405 63.200 0.139 0.000 0.803 171 S HN 0.730 nan 8.310 nan 0.000 0.480 172 G N 1.161 109.993 108.800 0.053 0.000 2.408 172 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 172 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 172 G C 1.527 176.383 174.900 -0.074 0.000 1.150 172 G CA 1.045 46.188 45.100 0.072 0.000 0.776 172 G HN 0.541 nan 8.290 nan 0.000 0.542 173 S N 1.112 116.761 115.700 -0.085 0.000 2.383 173 S HA 0.058 4.529 4.470 0.001 0.000 0.227 173 S C 2.763 177.198 174.600 -0.274 0.000 1.026 173 S CA 1.039 59.165 58.200 -0.124 0.000 0.981 173 S CB -0.298 62.860 63.200 -0.069 0.000 0.818 173 S HN 0.562 nan 8.310 nan 0.000 0.472 174 A N 2.186 124.742 122.820 -0.440 0.000 1.898 174 A HA -0.102 4.218 4.320 0.001 0.000 0.216 174 A C 2.102 178.970 177.584 -1.193 0.000 1.181 174 A CA 1.392 52.932 52.037 -0.829 0.000 0.620 174 A CB -0.579 17.783 19.000 -1.063 0.000 0.819 174 A HN 0.400 nan 8.150 nan 0.000 0.442 175 R N -0.000 119.749 120.500 -1.251 0.000 2.083 175 R HA -0.204 4.137 4.340 0.001 0.000 0.237 175 R C 2.271 178.386 176.300 -0.308 0.000 1.137 175 R CA 2.134 57.686 56.100 -0.913 0.000 0.951 175 R CB -0.303 29.775 30.300 -0.371 0.000 0.851 175 R HN 0.567 nan 8.270 nan 0.000 0.434 176 K N 0.306 120.578 120.400 -0.213 0.000 2.025 176 K HA -0.115 4.206 4.320 0.001 0.000 0.207 176 K C 2.206 178.750 176.600 -0.093 0.000 1.049 176 K CA 0.931 57.167 56.287 -0.085 0.000 0.933 176 K CB -0.176 32.292 32.500 -0.052 0.000 0.714 176 K HN 0.151 nan 8.250 nan 0.000 0.438 177 L N 1.104 122.237 121.223 -0.149 0.000 2.012 177 L HA -0.199 4.142 4.340 0.001 0.000 0.210 177 L C 2.054 178.868 176.870 -0.093 0.000 1.073 177 L CA 1.778 56.542 54.840 -0.126 0.000 0.748 177 L CB -0.935 41.027 42.059 -0.161 0.000 0.891 177 L HN 0.247 nan 8.230 nan 0.000 0.431 178 F N 0.759 120.546 119.950 -0.271 0.000 2.134 178 F HA -0.196 4.332 4.527 0.001 0.000 0.299 178 F C 2.399 178.152 175.800 -0.077 0.000 1.097 178 F CA 1.796 59.692 58.000 -0.172 0.000 1.264 178 F CB -0.186 38.693 39.000 -0.201 0.000 1.001 178 F HN 0.154 nan 8.300 nan 0.000 0.479 179 A N -0.379 122.470 122.820 0.049 0.000 2.019 179 A HA -0.208 4.113 4.320 0.001 0.000 0.219 179 A C 1.923 179.461 177.584 -0.077 0.000 1.164 179 A CA 1.524 53.568 52.037 0.012 0.000 0.644 179 A CB -0.731 18.320 19.000 0.084 0.000 0.805 179 A HN 0.621 nan 8.150 nan 0.000 0.449 180 Q N -0.962 118.785 119.800 -0.089 0.000 2.373 180 Q HA 0.033 4.374 4.340 0.001 0.000 0.206 180 Q C -0.175 175.746 176.000 -0.133 0.000 0.942 180 Q CA 0.256 56.004 55.803 -0.090 0.000 0.953 180 Q CB 0.048 28.744 28.738 -0.070 0.000 1.022 180 Q HN 0.569 nan 8.270 nan 0.000 0.502 181 D N 0.718 120.988 120.400 -0.218 0.000 2.751 181 D HA -0.219 4.421 4.640 0.001 0.000 0.233 181 D C 0.154 176.345 176.300 -0.182 0.000 1.149 181 D CA 0.939 54.789 54.000 -0.250 0.000 0.682 181 D CB -0.624 40.067 40.800 -0.182 0.000 1.068 181 D HN 0.451 nan 8.370 nan 0.000 0.429 182 Q N -1.263 118.439 119.800 -0.162 0.000 2.319 182 Q HA 0.414 4.754 4.340 0.001 0.000 0.202 182 Q C 0.461 176.391 176.000 -0.116 0.000 0.896 182 Q CA 0.886 56.617 55.803 -0.120 0.000 0.942 182 Q CB 0.933 29.612 28.738 -0.099 0.000 1.083 182 Q HN 0.394 nan 8.270 nan 0.000 0.510 183 A N -0.021 122.722 122.820 -0.129 0.000 2.515 183 A HA 0.330 4.651 4.320 0.001 0.000 0.298 183 A C -0.650 176.896 177.584 -0.064 0.000 1.059 183 A CA -0.705 51.290 52.037 -0.069 0.000 0.698 183 A CB 1.310 20.312 19.000 0.003 0.000 1.289 183 A HN -0.033 nan 8.150 nan 0.000 0.404 184 D N 0.609 120.997 120.400 -0.021 0.000 2.240 184 D HA 0.265 4.906 4.640 0.001 0.000 0.206 184 D C 0.746 177.153 176.300 0.177 0.000 0.963 184 D CA 1.711 55.716 54.000 0.008 0.000 0.863 184 D CB 0.457 41.242 40.800 -0.026 0.000 0.973 184 D HN 0.721 nan 8.370 nan 0.000 0.501 185 A N 0.337 123.269 122.820 0.188 0.000 2.422 185 A HA 0.454 4.774 4.320 0.001 0.000 0.302 185 A C -1.995 175.726 177.584 0.227 0.000 1.041 185 A CA -0.603 51.558 52.037 0.206 0.000 0.708 185 A CB 1.780 20.807 19.000 0.045 0.000 1.257 185 A HN 0.119 nan 8.150 nan 0.000 0.414 186 W N 4.974 126.212 121.300 -0.104 0.000 2.538 186 W HA 0.603 5.264 4.660 0.001 0.000 0.322 186 W C -1.599 174.769 176.519 -0.251 0.000 1.028 186 W CA -1.689 55.514 57.345 -0.237 0.000 1.228 186 W CB 0.797 29.968 29.460 -0.482 0.000 1.356 186 W HN 0.438 nan 8.180 nan 0.000 0.452 187 I N 6.958 127.518 120.570 -0.017 0.000 2.421 187 I HA 0.191 4.362 4.170 0.001 0.000 0.291 187 I C 0.694 176.476 176.117 -0.559 0.000 1.089 187 I CA 0.448 61.612 61.300 -0.227 0.000 1.354 187 I CB -0.127 37.857 38.000 -0.026 0.000 1.413 187 I HN 0.546 nan 8.210 nan 0.000 0.513 188 T N 5.574 119.612 114.554 -0.861 0.000 2.587 188 T HA 0.563 4.913 4.350 0.001 0.000 0.282 188 T C -1.849 172.280 174.700 -0.952 0.000 1.018 188 T CA -0.464 60.971 62.100 -1.108 0.000 1.120 188 T CB 0.698 68.502 68.868 -1.774 0.000 1.538 188 T HN 0.405 nan 8.240 nan 0.000 0.480 189 W N 0.837 122.000 121.300 -0.228 0.000 2.689 189 W HA 0.541 5.201 4.660 0.001 0.000 0.340 189 W C 1.073 177.512 176.519 -0.133 0.000 1.060 189 W CA -0.819 56.462 57.345 -0.107 0.000 1.218 189 W CB 0.929 30.403 29.460 0.024 0.000 1.410 189 W HN 0.551 nan 8.180 nan 0.000 0.528 190 I N 2.492 123.110 120.570 0.079 0.000 2.300 190 I HA -0.356 3.814 4.170 0.001 0.000 0.252 190 I C 2.143 178.237 176.117 -0.039 0.000 1.119 190 I CA 2.180 63.463 61.300 -0.029 0.000 1.384 190 I CB -0.485 37.482 38.000 -0.056 0.000 1.062 190 I HN 0.554 nan 8.210 nan 0.000 0.426 191 D N -1.372 118.966 120.400 -0.103 0.000 2.219 191 D HA -0.281 4.360 4.640 0.001 0.000 0.205 191 D C 1.960 178.261 176.300 0.002 0.000 0.970 191 D CA 1.110 55.038 54.000 -0.121 0.000 0.851 191 D CB -0.961 39.636 40.800 -0.339 0.000 0.943 191 D HN 0.543 nan 8.370 nan 0.000 0.488 192 W N 1.387 122.689 121.300 0.003 0.000 2.425 192 W HA -0.041 4.619 4.660 0.001 0.000 0.277 192 W C 3.038 179.542 176.519 -0.025 0.000 1.231 192 W CA 1.178 58.529 57.345 0.011 0.000 1.248 192 W CB -0.147 29.251 29.460 -0.104 0.000 1.117 192 W HN -0.031 nan 8.180 nan 0.000 0.568 193 S N -0.121 115.651 115.700 0.121 0.000 2.377 193 S HA -0.113 4.357 4.470 0.001 0.000 0.223 193 S C 2.062 176.697 174.600 0.059 0.000 1.030 193 S CA 0.947 59.184 58.200 0.061 0.000 0.970 193 S CB -0.192 63.003 63.200 -0.009 0.000 0.830 193 S HN -0.076 nan 8.310 nan 0.000 0.473 194 K N 1.530 121.954 120.400 0.039 0.000 2.097 194 K HA 0.109 4.430 4.320 0.001 0.000 0.206 194 K C 2.161 178.803 176.600 0.070 0.000 1.049 194 K CA 1.167 57.467 56.287 0.021 0.000 0.933 194 K CB -0.866 31.637 32.500 0.005 0.000 0.717 194 K HN 0.343 nan 8.250 nan 0.000 0.442 195 S N 0.998 116.770 115.700 0.119 0.000 2.496 195 S HA 0.045 4.516 4.470 0.001 0.000 0.224 195 S C 0.455 175.110 174.600 0.091 0.000 0.996 195 S CA 0.241 58.506 58.200 0.108 0.000 0.927 195 S CB 0.089 63.244 63.200 -0.075 0.000 0.774 195 S HN 0.260 nan 8.310 nan 0.000 0.524 196 N N 1.089 119.862 118.700 0.121 0.000 2.687 196 N HA 0.170 4.911 4.740 0.001 0.000 0.275 196 N C -2.545 173.045 175.510 0.133 0.000 1.789 196 N CA -0.805 52.340 53.050 0.157 0.000 0.806 196 N CB 1.397 40.042 38.487 0.263 0.000 1.256 196 N HN 0.157 nan 8.380 nan 0.000 0.500 197 P HA -0.072 nan 4.420 nan 0.000 0.220 197 P C 0.371 177.720 177.300 0.083 0.000 1.148 197 P CA 1.262 64.402 63.100 0.066 0.000 0.803 197 P CB 0.525 32.246 31.700 0.034 0.000 0.782 198 D N -1.016 119.442 120.400 0.096 0.000 2.348 198 D HA 0.027 4.667 4.640 0.001 0.000 0.211 198 D C 1.785 178.167 176.300 0.137 0.000 0.998 198 D CA 0.122 54.181 54.000 0.098 0.000 0.873 198 D CB -0.430 40.420 40.800 0.084 0.000 0.925 198 D HN 0.137 nan 8.370 nan 0.000 0.524 199 I N 0.259 120.937 120.570 0.181 0.000 2.676 199 I HA 0.066 4.237 4.170 0.001 0.000 0.259 199 I C 1.246 177.565 176.117 0.337 0.000 1.194 199 I CA 0.668 62.124 61.300 0.261 0.000 1.473 199 I CB 0.197 38.389 38.000 0.320 0.000 1.096 199 I HN 0.011 nan 8.210 nan 0.000 0.443 200 G N -1.871 107.084 108.800 0.259 0.000 2.340 200 G HA2 0.347 4.308 3.960 0.001 0.000 0.299 200 G HA3 0.347 4.308 3.960 0.001 0.000 0.299 200 G C -1.220 173.773 174.900 0.156 0.000 1.291 200 G CA -0.558 44.710 45.100 0.280 0.000 0.841 200 G HN -0.204 nan 8.290 nan 0.000 0.500 201 T N 0.915 115.552 114.554 0.138 0.000 2.770 201 T HA 0.674 5.024 4.350 0.001 0.000 0.283 201 T C 0.413 175.137 174.700 0.040 0.000 0.988 201 T CA 0.378 62.523 62.100 0.075 0.000 0.957 201 T CB 1.289 70.197 68.868 0.066 0.000 0.930 201 T HN 1.180 nan 8.240 nan 0.000 0.443 202 A N 3.286 126.110 122.820 0.007 0.000 2.401 202 A HA 0.628 4.949 4.320 0.001 0.000 0.259 202 A C -0.119 177.453 177.584 -0.020 0.000 1.103 202 A CA -0.442 51.578 52.037 -0.030 0.000 0.789 202 A CB 0.281 19.255 19.000 -0.043 0.000 1.035 202 A HN 0.686 nan 8.150 nan 0.000 0.491 203 V N 2.373 122.267 119.914 -0.033 0.000 2.444 203 V HA 0.553 4.674 4.120 0.001 0.000 0.294 203 V C 0.731 176.805 176.094 -0.034 0.000 1.022 203 V CA -0.457 61.831 62.300 -0.020 0.000 0.850 203 V CB 1.181 33.000 31.823 -0.006 0.000 0.992 203 V HN 1.204 nan 8.190 nan 0.000 0.426 204 A N 5.962 128.769 122.820 -0.022 0.000 2.498 204 A HA 0.564 4.884 4.320 0.001 0.000 0.239 204 A C -0.102 177.467 177.584 -0.026 0.000 1.068 204 A CA 0.016 52.038 52.037 -0.024 0.000 0.766 204 A CB 0.005 19.002 19.000 -0.005 0.000 1.003 204 A HN 0.772 nan 8.150 nan 0.000 0.497 205 I N 1.293 121.836 120.570 -0.044 0.000 2.440 205 I HA 0.139 4.309 4.170 0.001 0.000 0.294 205 I C 0.199 176.302 176.117 -0.024 0.000 0.995 205 I CA -0.486 60.789 61.300 -0.042 0.000 1.306 205 I CB 1.063 39.015 38.000 -0.080 0.000 1.407 205 I HN 0.702 nan 8.210 nan 0.000 0.501 206 E N 5.376 125.570 120.200 -0.010 0.000 2.900 206 E HA -0.128 4.223 4.350 0.001 0.000 0.259 206 E C 0.665 177.269 176.600 0.007 0.000 0.918 206 E CA 0.344 56.746 56.400 0.003 0.000 0.960 206 E CB 0.196 29.898 29.700 0.004 0.000 0.908 206 E HN 0.305 nan 8.360 nan 0.000 0.511 207 K N 2.708 123.126 120.400 0.030 0.000 2.152 207 K HA -0.155 4.165 4.320 0.001 0.000 0.206 207 K C 0.853 177.490 176.600 0.061 0.000 1.048 207 K CA 1.377 57.701 56.287 0.061 0.000 0.933 207 K CB -0.056 32.487 32.500 0.071 0.000 0.721 207 K HN 0.636 nan 8.250 nan 0.000 0.447 208 D N -0.302 120.119 120.400 0.036 0.000 2.340 208 D HA -0.066 4.575 4.640 0.001 0.000 0.220 208 D C 1.603 177.912 176.300 0.015 0.000 1.039 208 D CA 0.327 54.344 54.000 0.029 0.000 0.866 208 D CB -0.033 40.779 40.800 0.020 0.000 0.913 208 D HN 0.196 nan 8.370 nan 0.000 0.523 209 L N -0.045 121.179 121.223 0.001 0.000 2.685 209 L HA 0.207 4.547 4.340 0.001 0.000 0.235 209 L C 1.009 177.852 176.870 -0.045 0.000 1.070 209 L CA -0.160 54.664 54.840 -0.026 0.000 0.888 209 L CB 0.755 42.791 42.059 -0.039 0.000 1.203 209 L HN -0.125 nan 8.230 nan 0.000 0.499 210 V N 2.466 122.346 119.914 -0.057 0.000 2.740 210 V HA 0.150 4.270 4.120 0.001 0.000 0.303 210 V C 0.096 176.094 176.094 -0.159 0.000 1.054 210 V CA -0.391 61.821 62.300 -0.147 0.000 1.106 210 V CB 1.564 33.246 31.823 -0.235 0.000 0.957 210 V HN 0.053 nan 8.190 nan 0.000 0.486 211 V N 5.251 125.061 119.914 -0.174 0.000 2.850 211 V HA 0.676 4.796 4.120 0.001 0.000 0.315 211 V C -1.202 174.812 176.094 -0.135 0.000 1.064 211 V CA -0.850 61.427 62.300 -0.040 0.000 0.979 211 V CB 1.666 33.536 31.823 0.077 0.000 1.039 211 V HN 0.725 nan 8.190 nan 0.000 0.452 212 Y N 1.605 121.999 120.300 0.157 0.000 2.350 212 Y HA 0.776 5.326 4.550 0.001 0.000 0.338 212 Y C 0.435 176.425 175.900 0.149 0.000 0.961 212 Y CA -0.707 57.507 58.100 0.191 0.000 1.100 212 Y CB 1.846 40.322 38.460 0.027 0.000 1.179 212 Y HN 0.616 nan 8.280 nan 0.000 0.454 213 R N 0.423 121.042 120.500 0.199 0.000 2.902 213 R HA 0.729 5.069 4.340 0.001 0.000 0.258 213 R C -0.507 175.843 176.300 0.083 0.000 1.071 213 R CA -0.992 55.127 56.100 0.031 0.000 1.024 213 R CB 1.885 32.094 30.300 -0.152 0.000 1.184 213 R HN 0.745 nan 8.270 nan 0.000 0.492 214 T N -1.629 113.003 114.554 0.129 0.000 2.945 214 T HA 0.468 4.819 4.350 0.001 0.000 0.286 214 T C -0.552 174.335 174.700 0.312 0.000 1.025 214 T CA -0.660 61.598 62.100 0.263 0.000 1.039 214 T CB 1.106 70.079 68.868 0.174 0.000 1.068 214 T HN 0.385 nan 8.240 nan 0.000 0.497 215 F N 2.867 122.931 119.950 0.190 0.000 2.404 215 F HA 0.626 5.154 4.527 0.001 0.000 0.339 215 F C -0.339 175.438 175.800 -0.038 0.000 1.105 215 F CA -0.649 57.323 58.000 -0.046 0.000 1.087 215 F CB 0.906 39.588 39.000 -0.530 0.000 1.143 215 F HN 0.939 nan 8.300 nan 0.000 0.491 216 N N 3.625 121.775 118.700 -0.917 0.000 2.525 216 N HA 0.665 5.406 4.740 0.001 0.000 0.270 216 N C -1.760 173.276 175.510 -0.790 0.000 1.321 216 N CA -0.732 51.906 53.050 -0.688 0.000 0.797 216 N CB 1.965 40.289 38.487 -0.272 0.000 1.529 216 N HN 0.474 nan 8.380 nan 0.000 0.491 217 V N -2.649 117.023 119.914 -0.404 0.000 2.962 217 V HA 0.733 4.853 4.120 0.001 0.000 0.313 217 V C -0.700 175.357 176.094 -0.061 0.000 1.099 217 V CA -0.845 61.349 62.300 -0.177 0.000 0.971 217 V CB 1.859 33.647 31.823 -0.058 0.000 1.028 217 V HN 0.882 nan 8.190 nan 0.000 0.430 218 I N 2.073 122.654 120.570 0.019 0.000 2.571 218 I HA 0.792 4.963 4.170 0.001 0.000 0.289 218 I C 0.046 176.285 176.117 0.205 0.000 1.115 218 I CA -0.668 60.689 61.300 0.094 0.000 1.045 218 I CB 1.732 39.797 38.000 0.108 0.000 1.238 218 I HN 1.145 nan 8.210 nan 0.000 0.424 219 A N 7.254 130.166 122.820 0.153 0.000 2.354 219 A HA 0.437 4.758 4.320 0.001 0.000 0.269 219 A C -0.162 177.427 177.584 0.008 0.000 1.109 219 A CA -0.571 51.540 52.037 0.123 0.000 0.800 219 A CB 0.524 19.559 19.000 0.058 0.000 1.045 219 A HN 0.780 nan 8.150 nan 0.000 0.489 220 K N 2.020 122.282 120.400 -0.230 0.000 2.276 220 K HA 0.190 4.511 4.320 0.001 0.000 0.259 220 K C -0.485 175.877 176.600 -0.396 0.000 1.001 220 K CA -0.392 55.398 56.287 -0.828 0.000 0.927 220 K CB 0.474 32.394 32.500 -0.967 0.000 0.969 220 K HN 0.515 nan 8.250 nan 0.000 0.490 221 E N 0.630 120.593 120.200 -0.395 0.000 2.414 221 E HA 0.033 4.384 4.350 0.001 0.000 0.263 221 E C 0.760 177.269 176.600 -0.150 0.000 1.000 221 E CA 1.268 57.551 56.400 -0.195 0.000 0.914 221 E CB 0.498 30.107 29.700 -0.151 0.000 0.948 221 E HN 0.904 nan 8.360 nan 0.000 0.444 222 G N 2.187 110.933 108.800 -0.091 0.000 2.221 222 G HA2 -0.262 3.698 3.960 0.001 0.000 0.265 222 G HA3 -0.262 3.698 3.960 0.001 0.000 0.265 222 G C 0.481 175.344 174.900 -0.062 0.000 1.041 222 G CA 0.268 45.330 45.100 -0.063 0.000 0.807 222 G HN 0.759 nan 8.290 nan 0.000 0.502 223 A N 0.021 122.802 122.820 -0.066 0.000 2.445 223 A HA 0.693 5.014 4.320 0.001 0.000 0.242 223 A C 1.232 178.808 177.584 -0.013 0.000 1.075 223 A CA 0.841 52.852 52.037 -0.043 0.000 0.777 223 A CB 0.292 19.274 19.000 -0.031 0.000 1.013 223 A HN 2.076 nan 8.150 nan 0.000 0.493 224 S N 1.369 117.069 115.700 -0.000 0.000 2.600 224 S HA 0.183 4.654 4.470 0.001 0.000 0.265 224 S C 1.131 175.748 174.600 0.028 0.000 1.325 224 S CA -0.144 58.063 58.200 0.011 0.000 1.002 224 S CB 0.853 64.061 63.200 0.013 0.000 0.921 224 S HN 0.712 nan 8.310 nan 0.000 0.554 225 K N 0.586 121.005 120.400 0.031 0.000 2.147 225 K HA -0.124 4.197 4.320 0.001 0.000 0.205 225 K C 1.681 178.322 176.600 0.069 0.000 1.049 225 K CA 1.616 57.929 56.287 0.044 0.000 0.936 225 K CB -0.484 32.038 32.500 0.037 0.000 0.722 225 K HN 0.729 nan 8.250 nan 0.000 0.446 226 E N -0.450 119.792 120.200 0.070 0.000 2.106 226 E HA -0.092 4.258 4.350 0.001 0.000 0.192 226 E C 1.931 178.605 176.600 0.124 0.000 0.984 226 E CA 1.570 58.032 56.400 0.103 0.000 0.806 226 E CB -0.322 29.423 29.700 0.074 0.000 0.750 226 E HN 0.253 nan 8.360 nan 0.000 0.458 227 T N 0.960 115.567 114.554 0.088 0.000 2.652 227 T HA -0.211 4.140 4.350 0.001 0.000 0.267 227 T C 1.788 176.568 174.700 0.133 0.000 1.039 227 T CA 1.629 63.793 62.100 0.106 0.000 1.153 227 T CB -0.302 68.607 68.868 0.069 0.000 0.863 227 T HN 0.212 nan 8.240 nan 0.000 0.428 228 Q N 0.763 120.619 119.800 0.093 0.000 2.061 228 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 228 Q C 2.248 178.304 176.000 0.094 0.000 0.984 228 Q CA 1.520 57.370 55.803 0.078 0.000 0.846 228 Q CB -0.241 28.530 28.738 0.055 0.000 0.902 228 Q HN 0.421 nan 8.270 nan 0.000 0.421 229 D N 0.146 120.621 120.400 0.125 0.000 2.133 229 D HA -0.178 4.462 4.640 0.001 0.000 0.195 229 D C 1.489 177.885 176.300 0.160 0.000 0.997 229 D CA 0.961 55.062 54.000 0.168 0.000 0.840 229 D CB -0.274 40.660 40.800 0.224 0.000 0.947 229 D HN 0.158 nan 8.370 nan 0.000 0.452 230 F N 1.063 120.970 119.950 -0.072 0.000 2.186 230 F HA -0.030 4.498 4.527 0.001 0.000 0.299 230 F C 2.138 177.865 175.800 -0.120 0.000 1.090 230 F CA 0.757 58.548 58.000 -0.348 0.000 1.307 230 F CB -0.194 38.562 39.000 -0.408 0.000 1.019 230 F HN -0.118 nan 8.300 nan 0.000 0.489 231 I N 0.126 120.652 120.570 -0.072 0.000 2.226 231 I HA -0.310 3.861 4.170 0.001 0.000 0.245 231 I C 2.639 178.692 176.117 -0.107 0.000 1.100 231 I CA 1.220 62.458 61.300 -0.105 0.000 1.374 231 I CB -0.928 37.079 38.000 0.012 0.000 1.057 231 I HN 0.218 nan 8.210 nan 0.000 0.413 232 A N -0.028 122.771 122.820 -0.035 0.000 1.972 232 A HA -0.280 4.041 4.320 0.001 0.000 0.219 232 A C 2.248 179.829 177.584 -0.004 0.000 1.169 232 A CA 1.337 53.372 52.037 -0.003 0.000 0.635 232 A CB -0.953 18.075 19.000 0.047 0.000 0.810 232 A HN 0.524 nan 8.150 nan 0.000 0.446 233 Y N 0.594 120.794 120.300 -0.167 0.000 2.333 233 Y HA -0.084 4.467 4.550 0.001 0.000 0.290 233 Y C 1.770 177.552 175.900 -0.197 0.000 1.144 233 Y CA 1.337 59.340 58.100 -0.161 0.000 1.228 233 Y CB -0.234 38.081 38.460 -0.241 0.000 0.985 233 Y HN 0.235 nan 8.280 nan 0.000 0.542 234 L N -0.943 120.129 121.223 -0.252 0.000 2.450 234 L HA -0.194 4.146 4.340 0.001 0.000 0.224 234 L C 1.810 178.690 176.870 0.016 0.000 1.149 234 L CA 1.311 56.085 54.840 -0.109 0.000 0.816 234 L CB -0.423 41.617 42.059 -0.031 0.000 0.932 234 L HN 0.113 nan 8.230 nan 0.000 0.449 235 S N -1.293 114.360 115.700 -0.079 0.000 2.539 235 S HA 0.060 4.531 4.470 0.001 0.000 0.221 235 S C 0.939 175.491 174.600 -0.080 0.000 0.987 235 S CA -0.155 58.005 58.200 -0.067 0.000 0.929 235 S CB 0.248 63.391 63.200 -0.094 0.000 0.832 235 S HN 0.512 nan 8.310 nan 0.000 0.492 236 S N 1.492 117.086 115.700 -0.176 0.000 2.608 236 S HA 0.292 4.762 4.470 0.001 0.000 0.261 236 S C 1.149 175.666 174.600 -0.139 0.000 1.314 236 S CA -0.500 57.587 58.200 -0.188 0.000 0.992 236 S CB 0.602 63.588 63.200 -0.356 0.000 0.935 236 S HN -0.068 nan 8.310 nan 0.000 0.564 237 K N 1.450 121.798 120.400 -0.087 0.000 2.063 237 K HA -0.107 4.213 4.320 0.001 0.000 0.208 237 K C 2.237 178.797 176.600 -0.067 0.000 1.048 237 K CA 1.783 58.042 56.287 -0.046 0.000 0.928 237 K CB -0.729 31.759 32.500 -0.020 0.000 0.713 237 K HN 0.863 nan 8.250 nan 0.000 0.442 238 E N 0.734 120.867 120.200 -0.112 0.000 2.077 238 E HA -0.148 4.203 4.350 0.001 0.000 0.193 238 E C 2.003 178.511 176.600 -0.152 0.000 0.989 238 E CA 1.279 57.618 56.400 -0.102 0.000 0.800 238 E CB -0.504 29.167 29.700 -0.048 0.000 0.746 238 E HN 0.191 nan 8.360 nan 0.000 0.452 239 A N 2.151 124.807 122.820 -0.273 0.000 1.902 239 A HA -0.192 4.128 4.320 0.001 0.000 0.217 239 A C 2.193 179.767 177.584 -0.017 0.000 1.181 239 A CA 1.820 53.732 52.037 -0.209 0.000 0.623 239 A CB -0.433 18.426 19.000 -0.235 0.000 0.818 239 A HN 0.198 nan 8.150 nan 0.000 0.443 240 K N -0.131 120.302 120.400 0.056 0.000 2.063 240 K HA -0.200 4.121 4.320 0.001 0.000 0.208 240 K C 1.944 178.559 176.600 0.025 0.000 1.048 240 K CA 1.800 58.160 56.287 0.121 0.000 0.928 240 K CB -0.238 32.334 32.500 0.119 0.000 0.713 240 K HN 0.639 nan 8.250 nan 0.000 0.442 241 E N 0.643 120.831 120.200 -0.019 0.000 2.077 241 E HA -0.168 4.182 4.350 0.001 0.000 0.193 241 E C 2.054 178.612 176.600 -0.071 0.000 0.989 241 E CA 1.070 57.447 56.400 -0.039 0.000 0.800 241 E CB -0.101 29.574 29.700 -0.042 0.000 0.746 241 E HN 0.293 nan 8.360 nan 0.000 0.452 242 I N 0.101 120.602 120.570 -0.115 0.000 2.233 242 I HA -0.226 3.945 4.170 0.001 0.000 0.243 242 I C 1.953 177.982 176.117 -0.146 0.000 1.093 242 I CA 0.860 62.063 61.300 -0.161 0.000 1.380 242 I CB -0.198 37.652 38.000 -0.250 0.000 1.067 242 I HN 0.029 nan 8.210 nan 0.000 0.413 243 F N 1.369 121.161 119.950 -0.263 0.000 2.120 243 F HA -0.271 4.257 4.527 0.001 0.000 0.300 243 F C 2.578 178.339 175.800 -0.065 0.000 1.095 243 F CA 1.659 59.447 58.000 -0.353 0.000 1.249 243 F CB -0.564 37.814 39.000 -1.038 0.000 0.995 243 F HN -0.037 nan 8.300 nan 0.000 0.480 244 K N 1.281 121.719 120.400 0.063 0.000 2.103 244 K HA -0.248 4.073 4.320 0.001 0.000 0.207 244 K C 2.136 178.728 176.600 -0.013 0.000 1.048 244 K CA 1.794 58.096 56.287 0.025 0.000 0.930 244 K CB -0.240 32.254 32.500 -0.011 0.000 0.716 244 K HN 0.364 nan 8.250 nan 0.000 0.444 245 K N -0.763 119.591 120.400 -0.078 0.000 2.283 245 K HA -0.148 4.172 4.320 0.001 0.000 0.202 245 K C 0.850 177.255 176.600 -0.324 0.000 1.048 245 K CA 1.201 57.353 56.287 -0.225 0.000 0.948 245 K CB -0.128 32.172 32.500 -0.333 0.000 0.742 245 K HN 0.181 nan 8.250 nan 0.000 0.458 246 Y N 0.303 120.589 120.300 -0.023 0.000 2.466 246 Y HA 0.242 4.793 4.550 0.001 0.000 0.272 246 Y C 1.415 177.233 175.900 -0.136 0.000 1.169 246 Y CA 0.388 58.474 58.100 -0.023 0.000 1.285 246 Y CB 1.021 39.533 38.460 0.086 0.000 1.078 246 Y HN 0.409 nan 8.280 nan 0.000 0.523 247 G N -1.644 107.146 108.800 -0.016 0.000 2.179 247 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 247 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 247 G C -0.290 174.492 174.900 -0.196 0.000 0.990 247 G CA -0.598 44.416 45.100 -0.143 0.000 0.646 247 G HN 0.254 nan 8.290 nan 0.000 0.517 248 W N 1.334 122.599 121.300 -0.057 0.000 2.311 248 W HA 0.782 5.443 4.660 0.001 0.000 0.310 248 W C 0.949 177.328 176.519 -0.232 0.000 1.274 248 W CA -0.501 56.755 57.345 -0.148 0.000 1.215 248 W CB 0.522 29.858 29.460 -0.207 0.000 1.227 248 W HN 0.125 nan 8.180 nan 0.000 0.523 249 R N 1.205 121.555 120.500 -0.249 0.000 2.919 249 R HA 0.353 4.694 4.340 0.001 0.000 0.260 249 R C 0.616 176.473 176.300 -0.738 0.000 1.067 249 R CA -0.814 54.968 56.100 -0.529 0.000 1.003 249 R CB 1.869 31.750 30.300 -0.697 0.000 1.192 249 R HN 0.503 nan 8.270 nan 0.000 0.488 250 E N -0.539 119.305 120.200 -0.593 0.000 2.421 250 E HA 0.080 4.430 4.350 0.001 0.000 0.209 250 E C -0.641 175.937 176.600 -0.036 0.000 0.871 250 E CA 0.174 56.345 56.400 -0.382 0.000 1.064 250 E CB 0.781 30.257 29.700 -0.374 0.000 1.075 250 E HN 0.557 nan 8.360 nan 0.000 0.513 251 H N 0.000 119.161 119.070 0.152 0.000 2.539 251 H HA 0.000 4.557 4.556 0.001 0.000 0.296 251 H CA 0.000 56.182 56.048 0.224 0.000 1.023 251 H CB 0.000 29.819 29.762 0.095 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496