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 2j6x_1_H DATA FIRST_RESID 7 DATA SEQUENCE EYNAPSEIKY IDVVNTYDLE EEASKVVPHG GFNYIAGASG DEWTKRANDR DATA SEQUENCE AWKHKLLYPR LAQDVEAPDT STEILGHKIK APFIMAPIAA HGLAHTTKEA DATA SEQUENCE GTARAVSEFG TIMSISAYSG ATFEEISEGL NGGPRWFQIY MAKDDQQNRD DATA SEQUENCE ILDEAKSDGA TAIILTADST VSGNRDRDVK NKFVYPFGMP IXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XSKQKISPRD IEEIAAHSGL PVFVKGIQHP EDADMAIKAG DATA SEQUENCE ASGIWVSNHG ARQLYEAPGS FDTLPAIAER VNKRVPIVFD SGVRRGEHVA DATA SEQUENCE KALASGADVV ALGRPVLFGL ALGGWQGAYS VLDYFQKDLT RVMQLTGSQN DATA SEQUENCE VEDLKGLDLF DNPYGYEY 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.696 176.600 0.160 0.000 1.382 7 E CA 0.000 56.450 56.400 0.083 0.000 0.976 7 E CB 0.000 29.753 29.700 0.088 0.000 0.812 8 Y N 1.400 121.721 120.300 0.035 0.000 2.252 8 Y HA 0.445 4.995 4.550 -0.000 0.000 0.318 8 Y C -1.763 174.198 175.900 0.103 0.000 1.220 8 Y CA -0.881 57.253 58.100 0.056 0.000 1.207 8 Y CB 1.049 39.518 38.460 0.016 0.000 1.244 8 Y HN -0.017 nan 8.280 nan 0.000 0.404 9 N N 4.934 123.492 118.700 -0.237 0.000 2.868 9 N HA 0.414 5.154 4.740 -0.000 0.000 0.252 9 N C -0.236 175.159 175.510 -0.192 0.000 1.130 9 N CA 0.099 53.067 53.050 -0.136 0.000 1.026 9 N CB 1.041 39.467 38.487 -0.101 0.000 1.335 9 N HN 0.636 nan 8.380 nan 0.000 0.516 10 A N 2.695 125.514 122.820 -0.002 0.000 2.371 10 A HA 0.426 4.746 4.320 -0.000 0.000 0.257 10 A C -1.858 175.724 177.584 -0.003 0.000 1.089 10 A CA -1.019 51.081 52.037 0.106 0.000 0.794 10 A CB 0.029 19.267 19.000 0.397 0.000 1.029 10 A HN 0.279 nan 8.150 nan 0.000 0.488 11 P HA 0.146 nan 4.420 nan 0.000 0.269 11 P C 0.187 177.252 177.300 -0.392 0.000 1.215 11 P CA 0.085 63.127 63.100 -0.097 0.000 0.780 11 P CB 1.233 32.947 31.700 0.024 0.000 0.898 12 S N -0.623 114.908 115.700 -0.281 0.000 2.554 12 S HA 0.026 4.496 4.470 -0.000 0.000 0.227 12 S C 0.567 175.148 174.600 -0.031 0.000 1.050 12 S CA -0.075 57.949 58.200 -0.294 0.000 0.927 12 S CB -0.004 63.137 63.200 -0.098 0.000 0.859 12 S HN 0.569 nan 8.310 nan 0.000 0.494 13 E N 1.797 122.040 120.200 0.071 0.000 2.415 13 E HA 0.109 4.459 4.350 -0.000 0.000 0.260 13 E C -1.002 175.717 176.600 0.198 0.000 1.016 13 E CA 0.154 56.626 56.400 0.119 0.000 0.924 13 E CB 0.338 30.075 29.700 0.061 0.000 0.961 13 E HN 0.304 nan 8.360 nan 0.000 0.459 14 I N 6.014 126.628 120.570 0.073 0.000 2.321 14 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 14 I C -0.349 175.645 176.117 -0.206 0.000 0.998 14 I CA -0.289 60.954 61.300 -0.094 0.000 1.227 14 I CB 0.828 38.769 38.000 -0.098 0.000 1.368 14 I HN 0.482 nan 8.210 nan 0.000 0.466 15 K N 4.307 124.516 120.400 -0.317 0.000 2.610 15 K HA 0.423 4.743 4.320 -0.000 0.000 0.278 15 K C -1.699 174.673 176.600 -0.380 0.000 0.964 15 K CA -1.050 55.047 56.287 -0.317 0.000 0.859 15 K CB 0.837 33.267 32.500 -0.116 0.000 1.434 15 K HN 0.130 nan 8.250 nan 0.000 0.410 16 Y N 1.726 121.933 120.300 -0.156 0.000 2.411 16 Y HA 0.316 4.866 4.550 -0.000 0.000 0.333 16 Y C 0.792 176.661 175.900 -0.051 0.000 1.186 16 Y CA -0.249 57.792 58.100 -0.099 0.000 1.381 16 Y CB 0.561 38.975 38.460 -0.075 0.000 1.273 16 Y HN 0.550 nan 8.280 nan 0.000 0.546 17 I N -1.063 119.590 120.570 0.137 0.000 2.846 17 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 17 I C -0.999 175.155 176.117 0.062 0.000 1.053 17 I CA -1.329 60.011 61.300 0.066 0.000 1.050 17 I CB 2.059 40.073 38.000 0.024 0.000 1.239 17 I HN 0.287 nan 8.210 nan 0.000 0.439 18 D N 3.902 124.319 120.400 0.029 0.000 2.351 18 D HA 0.355 4.995 4.640 -0.000 0.000 0.251 18 D C -0.490 175.799 176.300 -0.019 0.000 1.137 18 D CA 0.050 54.059 54.000 0.016 0.000 0.879 18 D CB 2.135 42.940 40.800 0.007 0.000 1.181 18 D HN 0.322 nan 8.370 nan 0.000 0.448 19 V N 3.101 123.000 119.914 -0.023 0.000 2.349 19 V HA 0.090 4.210 4.120 -0.000 0.000 0.284 19 V C 1.218 177.263 176.094 -0.082 0.000 1.014 19 V CA -0.622 61.594 62.300 -0.140 0.000 0.826 19 V CB 1.527 33.182 31.823 -0.281 0.000 1.009 19 V HN 0.360 nan 8.190 nan 0.000 0.431 20 V N 3.706 123.562 119.914 -0.098 0.000 2.500 20 V HA 0.110 4.230 4.120 -0.000 0.000 0.243 20 V C 0.686 176.766 176.094 -0.023 0.000 1.039 20 V CA 1.442 63.733 62.300 -0.014 0.000 1.053 20 V CB -0.400 31.414 31.823 -0.015 0.000 0.695 20 V HN 1.059 nan 8.190 nan 0.000 0.463 21 N N -2.022 116.561 118.700 -0.195 0.000 2.825 21 N HA 0.179 4.919 4.740 -0.000 0.000 0.253 21 N C 0.321 175.563 175.510 -0.447 0.000 1.426 21 N CA 0.084 52.968 53.050 -0.277 0.000 0.851 21 N CB 1.060 39.565 38.487 0.031 0.000 1.470 21 N HN -0.032 nan 8.380 nan 0.000 0.517 22 T N -3.966 110.276 114.554 -0.520 0.000 3.023 22 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 22 T C 0.974 175.531 174.700 -0.238 0.000 1.093 22 T CA 0.836 62.663 62.100 -0.454 0.000 1.129 22 T CB -0.689 67.891 68.868 -0.480 0.000 0.899 22 T HN 0.470 nan 8.240 nan 0.000 0.491 23 Y N 2.517 122.770 120.300 -0.078 0.000 2.145 23 Y HA -0.056 4.493 4.550 -0.000 0.000 0.286 23 Y C 2.370 178.241 175.900 -0.048 0.000 1.145 23 Y CA 1.382 59.472 58.100 -0.017 0.000 1.148 23 Y CB -0.596 37.862 38.460 -0.004 0.000 0.981 23 Y HN 0.203 nan 8.280 nan 0.000 0.507 24 D N -0.299 120.146 120.400 0.075 0.000 2.263 24 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 24 D C 1.953 178.218 176.300 -0.059 0.000 0.971 24 D CA 0.739 54.736 54.000 -0.005 0.000 0.867 24 D CB -0.283 40.503 40.800 -0.023 0.000 0.929 24 D HN 0.208 nan 8.370 nan 0.000 0.492 25 L N 0.896 122.080 121.223 -0.066 0.000 2.131 25 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 25 L C 2.237 178.984 176.870 -0.205 0.000 1.092 25 L CA 1.345 56.152 54.840 -0.056 0.000 0.759 25 L CB -0.622 41.463 42.059 0.044 0.000 0.903 25 L HN 0.062 nan 8.230 nan 0.000 0.435 26 E N -0.469 119.511 120.200 -0.366 0.000 2.023 26 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 26 E C 2.141 178.515 176.600 -0.378 0.000 1.003 26 E CA 1.463 57.381 56.400 -0.803 0.000 0.809 26 E CB -0.129 29.281 29.700 -0.483 0.000 0.755 26 E HN 0.496 nan 8.360 nan 0.000 0.449 27 E N -0.147 119.929 120.200 -0.207 0.000 2.150 27 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 27 E C 1.886 178.364 176.600 -0.203 0.000 0.985 27 E CA 0.844 57.139 56.400 -0.175 0.000 0.814 27 E CB 0.139 29.779 29.700 -0.098 0.000 0.752 27 E HN 0.235 nan 8.360 nan 0.000 0.466 28 E N 0.348 120.451 120.200 -0.162 0.000 2.047 28 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 28 E C 1.919 178.435 176.600 -0.139 0.000 0.987 28 E CA 1.077 57.403 56.400 -0.124 0.000 0.799 28 E CB -0.359 29.297 29.700 -0.075 0.000 0.752 28 E HN 0.322 nan 8.360 nan 0.000 0.449 29 A N 1.346 124.084 122.820 -0.137 0.000 2.015 29 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 29 A C 2.372 179.772 177.584 -0.306 0.000 1.163 29 A CA 1.970 53.977 52.037 -0.049 0.000 0.646 29 A CB -0.569 18.550 19.000 0.199 0.000 0.806 29 A HN 0.328 nan 8.150 nan 0.000 0.448 30 S N 0.273 115.506 115.700 -0.780 0.000 2.399 30 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 30 S C 1.707 175.964 174.600 -0.572 0.000 1.022 30 S CA 1.441 58.837 58.200 -1.341 0.000 0.983 30 S CB -0.436 62.006 63.200 -1.262 0.000 0.803 30 S HN 0.619 nan 8.310 nan 0.000 0.480 31 K N 0.132 120.332 120.400 -0.333 0.000 2.360 31 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 31 K C 1.582 178.104 176.600 -0.129 0.000 1.046 31 K CA 1.028 57.204 56.287 -0.186 0.000 0.945 31 K CB -0.099 32.322 32.500 -0.131 0.000 0.750 31 K HN 0.362 nan 8.250 nan 0.000 0.464 32 V N 0.397 120.239 119.914 -0.120 0.000 3.497 32 V HA 0.051 4.171 4.120 -0.000 0.000 0.272 32 V C -0.207 175.874 176.094 -0.021 0.000 1.474 32 V CA -0.055 62.214 62.300 -0.052 0.000 1.025 32 V CB 1.299 33.113 31.823 -0.014 0.000 0.820 32 V HN -0.162 nan 8.190 nan 0.000 0.437 33 V N 3.072 122.978 119.914 -0.014 0.000 2.509 33 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 33 V C -2.204 173.918 176.094 0.046 0.000 1.047 33 V CA -1.857 60.499 62.300 0.093 0.000 0.952 33 V CB 0.889 32.907 31.823 0.326 0.000 0.988 33 V HN 0.309 nan 8.190 nan 0.000 0.469 34 P HA -0.013 nan 4.420 nan 0.000 0.264 34 P C 0.962 178.367 177.300 0.174 0.000 1.183 34 P CA 0.238 63.329 63.100 -0.015 0.000 0.763 34 P CB 0.301 31.824 31.700 -0.294 0.000 0.807 35 H N 2.970 122.092 119.070 0.087 0.000 2.321 35 H HA -0.181 4.375 4.556 -0.000 0.000 0.295 35 H C 1.894 177.344 175.328 0.203 0.000 1.102 35 H CA 2.555 58.687 56.048 0.139 0.000 1.266 35 H CB -0.464 29.346 29.762 0.080 0.000 1.363 35 H HN 0.563 nan 8.280 nan 0.000 0.492 36 G N -0.618 108.328 108.800 0.244 0.000 2.404 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 36 G C 1.972 176.887 174.900 0.024 0.000 1.174 36 G CA 0.706 45.942 45.100 0.226 0.000 0.780 36 G HN 0.534 nan 8.290 nan 0.000 0.537 37 G N 0.172 109.131 108.800 0.266 0.000 2.408 37 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 37 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 37 G C 1.608 176.571 174.900 0.106 0.000 1.150 37 G CA 0.801 45.986 45.100 0.142 0.000 0.776 37 G HN 0.341 nan 8.290 nan 0.000 0.542 38 F N 1.991 121.983 119.950 0.070 0.000 2.134 38 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 38 F C 2.312 178.099 175.800 -0.022 0.000 1.097 38 F CA 1.626 59.660 58.000 0.057 0.000 1.264 38 F CB -0.037 38.981 39.000 0.031 0.000 1.001 38 F HN 0.091 nan 8.300 nan 0.000 0.479 39 N N -1.131 117.467 118.700 -0.171 0.000 2.446 39 N HA -0.167 4.573 4.740 -0.000 0.000 0.179 39 N C 1.698 177.031 175.510 -0.295 0.000 1.054 39 N CA 0.687 53.580 53.050 -0.262 0.000 0.905 39 N CB -0.408 37.938 38.487 -0.234 0.000 0.973 39 N HN 0.439 nan 8.380 nan 0.000 0.448 40 Y N 1.976 121.972 120.300 -0.506 0.000 2.181 40 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 40 Y C 2.089 177.776 175.900 -0.354 0.000 1.146 40 Y CA 1.363 59.117 58.100 -0.577 0.000 1.164 40 Y CB -0.159 37.628 38.460 -1.121 0.000 0.982 40 Y HN -0.080 nan 8.280 nan 0.000 0.515 41 I N -0.139 120.296 120.570 -0.224 0.000 2.233 41 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 41 I C 2.508 178.445 176.117 -0.300 0.000 1.093 41 I CA 1.207 62.368 61.300 -0.232 0.000 1.380 41 I CB -0.538 37.373 38.000 -0.148 0.000 1.067 41 I HN 0.289 nan 8.210 nan 0.000 0.413 42 A N 0.558 123.163 122.820 -0.358 0.000 2.123 42 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 42 A C 1.431 178.926 177.584 -0.149 0.000 1.152 42 A CA 0.691 52.597 52.037 -0.218 0.000 0.728 42 A CB -0.864 17.894 19.000 -0.404 0.000 0.814 42 A HN 0.379 nan 8.150 nan 0.000 0.464 43 G N -1.654 107.026 108.800 -0.201 0.000 2.580 43 G HA2 0.592 4.552 3.960 -0.000 0.000 0.278 43 G HA3 0.592 4.552 3.960 -0.000 0.000 0.278 43 G C -0.225 174.604 174.900 -0.118 0.000 1.212 43 G CA 0.244 45.261 45.100 -0.139 0.000 0.939 43 G HN 0.960 nan 8.290 nan 0.000 0.513 44 A N -0.734 122.049 122.820 -0.062 0.000 2.533 44 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 44 A C 0.072 177.656 177.584 0.001 0.000 1.228 44 A CA -0.489 51.535 52.037 -0.021 0.000 0.689 44 A CB 0.622 19.640 19.000 0.030 0.000 1.303 44 A HN 0.934 nan 8.150 nan 0.000 0.444 45 S N -0.001 115.730 115.700 0.052 0.000 2.572 45 S HA 0.485 4.955 4.470 -0.000 0.000 0.279 45 S C 1.099 175.680 174.600 -0.033 0.000 1.341 45 S CA 0.806 59.031 58.200 0.043 0.000 1.043 45 S CB 0.464 63.742 63.200 0.130 0.000 0.887 45 S HN 2.422 nan 8.310 nan 0.000 0.516 46 G N 2.953 111.577 108.800 -0.294 0.000 2.556 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.283 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.283 46 G C 0.022 174.732 174.900 -0.316 0.000 1.177 46 G CA 0.433 45.123 45.100 -0.684 0.000 0.978 46 G HN 0.864 nan 8.290 nan 0.000 0.554 47 D N 1.253 121.502 120.400 -0.250 0.000 2.358 47 D HA 0.245 4.885 4.640 -0.000 0.000 0.224 47 D C 0.812 177.203 176.300 0.153 0.000 1.123 47 D CA 0.770 54.774 54.000 0.007 0.000 0.833 47 D CB -0.438 40.397 40.800 0.058 0.000 0.946 47 D HN 0.954 nan 8.370 nan 0.000 0.505 48 E N -1.821 118.503 120.200 0.206 0.000 2.637 48 E HA -0.266 4.084 4.350 -0.000 0.000 0.265 48 E C 0.023 176.791 176.600 0.280 0.000 1.073 48 E CA 0.462 56.997 56.400 0.226 0.000 0.778 48 E CB -2.187 27.576 29.700 0.105 0.000 1.362 48 E HN 0.595 nan 8.360 nan 0.000 0.413 49 W N 0.839 122.298 121.300 0.264 0.000 2.381 49 W HA -0.135 4.525 4.660 -0.000 0.000 0.301 49 W C 2.323 178.870 176.519 0.046 0.000 1.205 49 W CA 2.033 59.460 57.345 0.136 0.000 1.285 49 W CB -0.062 29.476 29.460 0.128 0.000 1.133 49 W HN 0.050 nan 8.180 nan 0.000 0.521 50 T N 0.380 115.117 114.554 0.305 0.000 2.867 50 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 50 T C 1.742 176.423 174.700 -0.032 0.000 1.057 50 T CA 1.596 63.749 62.100 0.089 0.000 1.136 50 T CB -0.280 68.678 68.868 0.150 0.000 0.874 50 T HN 0.140 nan 8.240 nan 0.000 0.466 51 K N 0.954 121.372 120.400 0.031 0.000 2.097 51 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 51 K C 2.543 179.103 176.600 -0.066 0.000 1.049 51 K CA 0.866 57.154 56.287 0.003 0.000 0.933 51 K CB -0.034 32.490 32.500 0.039 0.000 0.717 51 K HN 0.095 nan 8.250 nan 0.000 0.442 52 R N 0.277 120.691 120.500 -0.144 0.000 2.075 52 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 52 R C 2.091 178.174 176.300 -0.362 0.000 1.126 52 R CA 1.315 57.269 56.100 -0.244 0.000 0.963 52 R CB -0.289 29.824 30.300 -0.312 0.000 0.858 52 R HN 0.250 nan 8.270 nan 0.000 0.435 53 A N 1.619 124.120 122.820 -0.532 0.000 1.908 53 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 53 A C 1.801 179.204 177.584 -0.300 0.000 1.181 53 A CA 1.826 53.550 52.037 -0.523 0.000 0.627 53 A CB -0.689 17.949 19.000 -0.604 0.000 0.818 53 A HN 0.402 nan 8.150 nan 0.000 0.445 54 N N 0.106 118.689 118.700 -0.196 0.000 2.094 54 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 54 N C 1.475 176.893 175.510 -0.153 0.000 1.023 54 N CA 1.832 54.802 53.050 -0.133 0.000 0.857 54 N CB -0.514 37.961 38.487 -0.020 0.000 1.013 54 N HN 0.647 nan 8.380 nan 0.000 0.426 55 D N 0.174 120.550 120.400 -0.041 0.000 2.103 55 D HA 0.031 4.671 4.640 -0.000 0.000 0.199 55 D C 1.654 177.973 176.300 0.033 0.000 0.978 55 D CA 0.883 54.956 54.000 0.122 0.000 0.829 55 D CB 0.151 41.040 40.800 0.147 0.000 0.981 55 D HN 0.151 nan 8.370 nan 0.000 0.464 56 R N -0.147 120.262 120.500 -0.151 0.000 2.276 56 R HA 0.210 4.550 4.340 -0.000 0.000 0.203 56 R C 2.038 178.175 176.300 -0.272 0.000 1.017 56 R CA 0.609 56.634 56.100 -0.126 0.000 1.010 56 R CB 0.035 30.198 30.300 -0.228 0.000 0.900 56 R HN 0.096 nan 8.270 nan 0.000 0.469 57 A N 0.360 122.878 122.820 -0.503 0.000 2.070 57 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 57 A C 1.342 178.683 177.584 -0.405 0.000 1.159 57 A CA 0.709 52.261 52.037 -0.808 0.000 0.656 57 A CB -0.670 18.049 19.000 -0.468 0.000 0.800 57 A HN 0.460 nan 8.150 nan 0.000 0.453 58 W N -0.382 120.798 121.300 -0.201 0.000 2.465 58 W HA -0.010 4.650 4.660 -0.000 0.000 0.268 58 W C 1.826 178.340 176.519 -0.007 0.000 1.242 58 W CA 0.936 58.124 57.345 -0.262 0.000 1.248 58 W CB 0.138 29.319 29.460 -0.466 0.000 1.118 58 W HN 0.089 nan 8.180 nan 0.000 0.587 59 K N -0.632 119.915 120.400 0.245 0.000 2.459 59 K HA -0.002 4.318 4.320 -0.000 0.000 0.193 59 K C 1.173 178.020 176.600 0.412 0.000 1.030 59 K CA 0.767 57.240 56.287 0.310 0.000 1.026 59 K CB -0.444 32.257 32.500 0.334 0.000 0.809 59 K HN 0.373 nan 8.250 nan 0.000 0.504 60 H N -0.199 119.039 119.070 0.280 0.000 2.462 60 H HA 0.056 4.612 4.556 -0.000 0.000 0.292 60 H C -0.097 175.374 175.328 0.238 0.000 1.049 60 H CA 0.511 56.692 56.048 0.222 0.000 1.334 60 H CB 0.439 30.288 29.762 0.145 0.000 1.404 60 H HN -0.184 nan 8.280 nan 0.000 0.544 61 K N 1.516 122.181 120.400 0.441 0.000 2.502 61 K HA 0.353 4.673 4.320 -0.000 0.000 0.254 61 K C -1.094 175.701 176.600 0.324 0.000 0.947 61 K CA -0.225 56.283 56.287 0.368 0.000 0.834 61 K CB 2.669 35.427 32.500 0.430 0.000 1.112 61 K HN 0.071 nan 8.250 nan 0.000 0.427 62 L N 3.702 125.095 121.223 0.284 0.000 2.317 62 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 62 L C 0.178 177.079 176.870 0.051 0.000 1.024 62 L CA -1.160 53.779 54.840 0.164 0.000 0.810 62 L CB 1.006 43.142 42.059 0.127 0.000 1.240 62 L HN 0.318 nan 8.230 nan 0.000 0.427 63 L N 2.446 123.687 121.223 0.030 0.000 2.397 63 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 63 L C -0.743 176.112 176.870 -0.025 0.000 1.148 63 L CA -0.119 54.747 54.840 0.044 0.000 0.825 63 L CB 0.184 42.278 42.059 0.058 0.000 1.117 63 L HN 0.386 nan 8.230 nan 0.000 0.456 64 Y N 3.332 123.678 120.300 0.077 0.000 2.327 64 Y HA 0.251 4.801 4.550 -0.000 0.000 0.336 64 Y C -1.658 174.257 175.900 0.026 0.000 1.035 64 Y CA -2.025 56.104 58.100 0.048 0.000 1.165 64 Y CB 0.683 39.187 38.460 0.073 0.000 1.181 64 Y HN 0.396 nan 8.280 nan 0.000 0.494 65 P HA 0.213 nan 4.420 nan 0.000 0.275 65 P C -0.761 176.598 177.300 0.098 0.000 1.227 65 P CA -0.338 62.818 63.100 0.092 0.000 0.781 65 P CB 1.087 32.815 31.700 0.048 0.000 0.906 66 R N 2.184 122.721 120.500 0.062 0.000 2.670 66 R HA 0.604 4.944 4.340 -0.000 0.000 0.289 66 R C -0.181 176.132 176.300 0.022 0.000 0.965 66 R CA -0.965 55.158 56.100 0.039 0.000 0.899 66 R CB 1.660 31.979 30.300 0.031 0.000 1.173 66 R HN 0.524 nan 8.270 nan 0.000 0.456 67 L N 0.870 122.101 121.223 0.013 0.000 2.330 67 L HA 0.510 4.850 4.340 -0.000 0.000 0.271 67 L C 0.676 177.549 176.870 0.004 0.000 1.013 67 L CA -1.052 53.793 54.840 0.008 0.000 0.816 67 L CB 1.604 43.667 42.059 0.008 0.000 1.287 67 L HN 0.854 nan 8.230 nan 0.000 0.435 68 A N 1.570 124.392 122.820 0.003 0.000 2.640 68 A HA -0.182 4.138 4.320 -0.000 0.000 0.300 68 A C 1.177 178.762 177.584 0.001 0.000 1.499 68 A CA 0.650 52.688 52.037 0.001 0.000 0.759 68 A CB -1.247 17.753 19.000 0.000 0.000 1.048 68 A HN 0.797 nan 8.150 nan 0.000 0.450 69 Q N -0.425 119.377 119.800 0.003 0.000 2.403 69 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 69 Q C 0.564 176.565 176.000 0.003 0.000 0.932 69 Q CA 0.894 56.700 55.803 0.003 0.000 0.945 69 Q CB -0.028 28.714 28.738 0.007 0.000 1.045 69 Q HN 0.922 nan 8.270 nan 0.000 0.511 70 D N -0.495 119.906 120.400 0.002 0.000 2.723 70 D HA -0.147 4.493 4.640 -0.000 0.000 0.236 70 D C -1.334 174.967 176.300 0.001 0.000 1.138 70 D CA 0.213 54.214 54.000 0.001 0.000 0.676 70 D CB -0.774 40.026 40.800 0.000 0.000 1.069 70 D HN -0.044 nan 8.370 nan 0.000 0.430 71 V N 0.995 120.909 119.914 0.001 0.000 2.495 71 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 71 V C 0.246 176.339 176.094 -0.001 0.000 1.031 71 V CA -0.443 61.857 62.300 0.001 0.000 0.871 71 V CB 1.932 33.757 31.823 0.003 0.000 0.988 71 V HN 0.248 nan 8.190 nan 0.000 0.432 72 E N 3.400 123.599 120.200 -0.002 0.000 2.356 72 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 72 E C -0.237 176.360 176.600 -0.004 0.000 0.904 72 E CA -0.276 56.122 56.400 -0.003 0.000 0.757 72 E CB 1.992 31.690 29.700 -0.004 0.000 1.232 72 E HN 1.212 nan 8.360 nan 0.000 0.442 73 A N 2.950 125.767 122.820 -0.005 0.000 2.251 73 A HA -0.117 4.203 4.320 -0.000 0.000 0.283 73 A C -2.429 175.151 177.584 -0.006 0.000 1.415 73 A CA 0.240 52.273 52.037 -0.006 0.000 0.742 73 A CB -1.828 17.168 19.000 -0.007 0.000 1.151 73 A HN 0.369 nan 8.150 nan 0.000 0.354 74 P HA 0.331 nan 4.420 nan 0.000 0.269 74 P C -0.182 177.114 177.300 -0.007 0.000 1.209 74 P CA 0.052 63.150 63.100 -0.004 0.000 0.776 74 P CB 0.523 32.222 31.700 -0.002 0.000 0.876 75 D N 0.662 121.057 120.400 -0.009 0.000 2.412 75 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 75 D C 0.829 177.117 176.300 -0.020 0.000 1.093 75 D CA -0.259 53.731 54.000 -0.016 0.000 0.850 75 D CB 0.316 41.106 40.800 -0.016 0.000 1.046 75 D HN 0.243 nan 8.370 nan 0.000 0.507 76 T N -0.102 114.436 114.554 -0.027 0.000 3.148 76 T HA 0.075 4.425 4.350 -0.000 0.000 0.253 76 T C 0.864 175.521 174.700 -0.072 0.000 1.134 76 T CA -0.314 61.764 62.100 -0.037 0.000 1.051 76 T CB -0.097 68.759 68.868 -0.020 0.000 0.959 76 T HN 0.126 nan 8.240 nan 0.000 0.525 77 S N 1.529 117.189 115.700 -0.066 0.000 2.549 77 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 77 S C 0.192 174.760 174.600 -0.055 0.000 1.320 77 S CA -0.273 57.883 58.200 -0.074 0.000 1.058 77 S CB 0.932 64.097 63.200 -0.059 0.000 0.882 77 S HN 0.601 nan 8.310 nan 0.000 0.498 78 T N 1.932 116.450 114.554 -0.059 0.000 2.754 78 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 78 T C -1.895 172.799 174.700 -0.010 0.000 1.205 78 T CA -0.681 61.402 62.100 -0.029 0.000 1.009 78 T CB 1.591 70.444 68.868 -0.025 0.000 1.368 78 T HN 0.636 nan 8.240 nan 0.000 0.509 79 E N 1.125 121.338 120.200 0.021 0.000 2.292 79 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 79 E C -1.761 174.894 176.600 0.092 0.000 0.881 79 E CA -0.728 55.703 56.400 0.053 0.000 0.754 79 E CB 1.438 31.164 29.700 0.043 0.000 1.201 79 E HN 0.388 nan 8.360 nan 0.000 0.425 80 I N 6.770 127.432 120.570 0.154 0.000 2.529 80 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 80 I C -0.381 175.940 176.117 0.341 0.000 1.088 80 I CA -0.584 60.863 61.300 0.244 0.000 1.062 80 I CB 0.993 39.150 38.000 0.262 0.000 1.218 80 I HN 0.913 nan 8.210 nan 0.000 0.442 81 L N 8.274 129.651 121.223 0.256 0.000 3.660 81 L HA -0.303 4.037 4.340 -0.000 0.000 0.440 81 L C 1.163 178.078 176.870 0.075 0.000 1.262 81 L CA 0.878 55.836 54.840 0.198 0.000 0.837 81 L CB -1.707 40.533 42.059 0.302 0.000 1.689 81 L HN 1.053 nan 8.230 nan 0.000 0.890 82 G N -1.854 106.965 108.800 0.032 0.000 2.225 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 82 G C 0.236 175.081 174.900 -0.092 0.000 0.988 82 G CA 0.379 45.443 45.100 -0.060 0.000 0.625 82 G HN 0.561 nan 8.290 nan 0.000 0.527 83 H N 1.332 120.472 119.070 0.116 0.000 2.668 83 H HA 0.354 4.910 4.556 -0.000 0.000 0.303 83 H C 0.219 175.560 175.328 0.022 0.000 1.074 83 H CA -0.138 55.950 56.048 0.068 0.000 1.406 83 H CB 1.057 30.860 29.762 0.069 0.000 1.442 83 H HN 0.034 nan 8.280 nan 0.000 0.482 84 K N 5.032 125.506 120.400 0.124 0.000 2.310 84 K HA 0.226 4.546 4.320 -0.000 0.000 0.290 84 K C 0.548 177.148 176.600 0.000 0.000 1.077 84 K CA -0.244 56.068 56.287 0.042 0.000 0.922 84 K CB 0.327 32.838 32.500 0.019 0.000 1.057 84 K HN 0.612 nan 8.250 nan 0.000 0.479 85 I N -0.749 119.798 120.570 -0.039 0.000 2.740 85 I HA 0.378 4.548 4.170 -0.000 0.000 0.303 85 I C 0.851 176.881 176.117 -0.144 0.000 1.044 85 I CA -0.934 60.308 61.300 -0.097 0.000 1.064 85 I CB 1.863 39.791 38.000 -0.120 0.000 1.249 85 I HN 0.080 nan 8.210 nan 0.000 0.433 86 K N 2.662 122.934 120.400 -0.213 0.000 2.288 86 K HA 0.250 4.570 4.320 -0.000 0.000 0.201 86 K C 0.412 176.860 176.600 -0.254 0.000 1.048 86 K CA 0.718 56.827 56.287 -0.296 0.000 0.956 86 K CB -0.006 32.138 32.500 -0.593 0.000 0.746 86 K HN 0.824 nan 8.250 nan 0.000 0.461 87 A N 1.148 123.787 122.820 -0.302 0.000 2.572 87 A HA 0.425 4.745 4.320 -0.000 0.000 0.295 87 A C -2.653 174.573 177.584 -0.597 0.000 1.072 87 A CA -1.221 50.517 52.037 -0.498 0.000 0.691 87 A CB 1.630 20.101 19.000 -0.882 0.000 1.291 87 A HN -0.185 nan 8.150 nan 0.000 0.404 88 P HA 0.289 nan 4.420 nan 0.000 0.237 88 P C -1.096 176.136 177.300 -0.114 0.000 1.723 88 P CA 0.428 63.413 63.100 -0.192 0.000 0.882 88 P CB -1.276 30.396 31.700 -0.047 0.000 1.810 89 F N -0.052 119.855 119.950 -0.071 0.000 2.591 89 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 89 F C -0.398 175.293 175.800 -0.181 0.000 1.098 89 F CA -2.347 55.559 58.000 -0.158 0.000 0.937 89 F CB 0.873 39.724 39.000 -0.249 0.000 1.250 89 F HN -0.146 nan 8.300 nan 0.000 0.447 90 I N 0.222 120.797 120.570 0.008 0.000 3.023 90 I HA 0.730 4.900 4.170 -0.000 0.000 0.312 90 I C -0.728 175.356 176.117 -0.055 0.000 1.056 90 I CA -1.424 59.816 61.300 -0.100 0.000 1.033 90 I CB 1.972 39.791 38.000 -0.302 0.000 1.233 90 I HN 0.726 nan 8.210 nan 0.000 0.462 91 M N 3.608 123.175 119.600 -0.054 0.000 2.146 91 M HA 0.509 4.989 4.480 -0.000 0.000 0.352 91 M C -0.020 176.321 176.300 0.067 0.000 1.343 91 M CA -0.156 55.136 55.300 -0.015 0.000 1.115 91 M CB 0.453 33.056 32.600 0.005 0.000 1.657 91 M HN 0.773 nan 8.290 nan 0.000 0.471 92 A N 7.983 130.848 122.820 0.076 0.000 2.498 92 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 92 A C -2.310 175.296 177.584 0.036 0.000 1.068 92 A CA -1.060 51.060 52.037 0.138 0.000 0.766 92 A CB -0.919 18.120 19.000 0.065 0.000 1.003 92 A HN 0.691 nan 8.150 nan 0.000 0.497 93 P HA 0.340 nan 4.420 nan 0.000 0.271 93 P C -0.887 176.363 177.300 -0.084 0.000 1.233 93 P CA 0.658 63.700 63.100 -0.096 0.000 0.764 93 P CB 0.327 31.863 31.700 -0.275 0.000 0.825 94 I N 2.273 122.886 120.570 0.072 0.000 2.619 94 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 94 I C 0.068 176.345 176.117 0.267 0.000 1.100 94 I CA -1.102 60.249 61.300 0.086 0.000 1.043 94 I CB 2.364 40.329 38.000 -0.058 0.000 1.239 94 I HN 0.264 nan 8.210 nan 0.000 0.420 95 A N 4.698 127.686 122.820 0.280 0.000 2.316 95 A HA 0.745 5.065 4.320 -0.000 0.000 0.284 95 A C 0.685 178.518 177.584 0.415 0.000 1.115 95 A CA 0.253 52.506 52.037 0.359 0.000 0.812 95 A CB 0.690 19.959 19.000 0.448 0.000 1.064 95 A HN 1.694 nan 8.150 nan 0.000 0.489 96 A N 1.306 124.346 122.820 0.365 0.000 2.578 96 A HA -0.165 4.155 4.320 -0.000 0.000 0.298 96 A C 0.760 178.562 177.584 0.363 0.000 1.472 96 A CA 1.137 53.390 52.037 0.360 0.000 0.734 96 A CB -2.795 16.486 19.000 0.469 0.000 1.091 96 A HN 1.084 nan 8.150 nan 0.000 0.426 97 H N -0.237 118.896 119.070 0.105 0.000 2.456 97 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 97 H C 2.399 177.793 175.328 0.110 0.000 1.079 97 H CA 1.002 57.110 56.048 0.100 0.000 1.322 97 H CB 0.107 29.905 29.762 0.061 0.000 1.388 97 H HN 0.810 nan 8.280 nan 0.000 0.538 98 G N 1.180 110.037 108.800 0.096 0.000 2.532 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 98 G C 1.676 176.767 174.900 0.318 0.000 1.102 98 G CA 0.460 45.480 45.100 -0.134 0.000 0.742 98 G HN 0.291 nan 8.290 nan 0.000 0.577 99 L N -0.028 121.487 121.223 0.486 0.000 2.217 99 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 99 L C 3.172 180.351 176.870 0.515 0.000 1.107 99 L CA 0.835 55.935 54.840 0.434 0.000 0.783 99 L CB -0.169 42.048 42.059 0.263 0.000 0.919 99 L HN 0.317 nan 8.230 nan 0.000 0.442 100 A N -2.263 120.789 122.820 0.387 0.000 1.924 100 A HA 0.026 4.346 4.320 -0.000 0.000 0.211 100 A C 0.864 178.685 177.584 0.396 0.000 1.198 100 A CA 0.626 52.880 52.037 0.363 0.000 0.657 100 A CB 0.099 19.251 19.000 0.254 0.000 0.852 100 A HN 0.377 nan 8.150 nan 0.000 0.454 101 H N -1.549 117.665 119.070 0.240 0.000 3.079 101 H HA 0.169 4.725 4.556 -0.000 0.000 0.356 101 H C 0.861 176.279 175.328 0.149 0.000 1.221 101 H CA 0.472 56.630 56.048 0.184 0.000 1.185 101 H CB 1.469 31.319 29.762 0.148 0.000 1.882 101 H HN 0.199 nan 8.280 nan 0.000 0.543 102 T N -0.543 113.966 114.554 -0.075 0.000 2.881 102 T HA -0.176 4.173 4.350 -0.000 0.000 0.270 102 T C 1.666 176.434 174.700 0.113 0.000 1.068 102 T CA 1.843 63.951 62.100 0.013 0.000 1.131 102 T CB -0.537 68.299 68.868 -0.053 0.000 0.871 102 T HN 0.617 nan 8.240 nan 0.000 0.479 103 T N 0.168 114.924 114.554 0.337 0.000 3.085 103 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 103 T C 1.126 175.923 174.700 0.160 0.000 1.127 103 T CA 0.497 62.752 62.100 0.257 0.000 1.103 103 T CB -0.539 68.516 68.868 0.312 0.000 0.921 103 T HN 0.883 nan 8.240 nan 0.000 0.510 104 K N 0.819 121.328 120.400 0.181 0.000 2.020 104 K HA -0.390 3.930 4.320 -0.000 0.000 0.142 104 K C 0.673 177.316 176.600 0.071 0.000 1.458 104 K CA 1.904 58.256 56.287 0.108 0.000 0.544 104 K CB -1.486 30.982 32.500 -0.053 0.000 0.566 104 K HN 0.227 nan 8.250 nan 0.000 0.927 105 E N 0.627 120.759 120.200 -0.114 0.000 2.265 105 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 105 E C 1.975 178.508 176.600 -0.110 0.000 0.996 105 E CA 1.670 57.884 56.400 -0.311 0.000 0.832 105 E CB -0.200 29.247 29.700 -0.422 0.000 0.756 105 E HN 0.529 nan 8.360 nan 0.000 0.491 106 A N 0.482 123.277 122.820 -0.042 0.000 1.929 106 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 106 A C 2.389 179.987 177.584 0.023 0.000 1.176 106 A CA 1.450 53.479 52.037 -0.012 0.000 0.628 106 A CB -1.023 17.973 19.000 -0.006 0.000 0.816 106 A HN 0.356 nan 8.150 nan 0.000 0.444 107 G N -0.688 108.158 108.800 0.077 0.000 2.459 107 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 107 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 107 G C 1.585 176.582 174.900 0.162 0.000 1.183 107 G CA 1.712 46.896 45.100 0.140 0.000 0.776 107 G HN 0.422 nan 8.290 nan 0.000 0.552 108 T N 1.713 116.358 114.554 0.151 0.000 2.746 108 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 108 T C 2.795 177.567 174.700 0.120 0.000 1.039 108 T CA 1.437 63.641 62.100 0.173 0.000 1.142 108 T CB -0.373 68.668 68.868 0.288 0.000 0.866 108 T HN 0.377 nan 8.240 nan 0.000 0.444 109 A N 1.575 124.429 122.820 0.058 0.000 1.940 109 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 109 A C 2.293 179.892 177.584 0.026 0.000 1.176 109 A CA 1.839 53.893 52.037 0.029 0.000 0.631 109 A CB -0.547 18.451 19.000 -0.002 0.000 0.814 109 A HN 0.428 nan 8.150 nan 0.000 0.446 110 R N -0.574 119.929 120.500 0.004 0.000 2.073 110 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 110 R C 2.320 178.671 176.300 0.085 0.000 1.120 110 R CA 1.294 57.340 56.100 -0.090 0.000 0.967 110 R CB -0.412 29.675 30.300 -0.355 0.000 0.862 110 R HN 0.408 nan 8.270 nan 0.000 0.436 111 A N 0.212 123.212 122.820 0.299 0.000 1.908 111 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 111 A C 2.219 180.031 177.584 0.380 0.000 1.181 111 A CA 1.775 54.108 52.037 0.495 0.000 0.627 111 A CB -0.608 18.632 19.000 0.400 0.000 0.818 111 A HN 0.233 nan 8.150 nan 0.000 0.445 112 V N -0.725 119.321 119.914 0.220 0.000 2.379 112 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 112 V C 2.809 179.013 176.094 0.184 0.000 1.044 112 V CA 2.189 64.594 62.300 0.174 0.000 1.036 112 V CB -0.603 31.270 31.823 0.082 0.000 0.664 112 V HN 0.677 nan 8.190 nan 0.000 0.453 113 S N -0.476 115.294 115.700 0.116 0.000 2.348 113 S HA -0.226 4.244 4.470 -0.000 0.000 0.221 113 S C 2.027 176.695 174.600 0.115 0.000 1.033 113 S CA 1.723 59.962 58.200 0.066 0.000 1.010 113 S CB -0.295 62.906 63.200 0.002 0.000 0.891 113 S HN 0.636 nan 8.310 nan 0.000 0.442 114 E N 0.024 120.327 120.200 0.172 0.000 2.085 114 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 114 E C 1.821 178.676 176.600 0.424 0.000 0.994 114 E CA 1.240 57.791 56.400 0.253 0.000 0.801 114 E CB -0.474 29.400 29.700 0.291 0.000 0.743 114 E HN 0.721 nan 8.360 nan 0.000 0.453 115 F N 0.678 120.858 119.950 0.384 0.000 2.186 115 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 115 F C 1.309 177.169 175.800 0.100 0.000 1.090 115 F CA 1.855 59.991 58.000 0.227 0.000 1.307 115 F CB 0.194 39.197 39.000 0.005 0.000 1.019 115 F HN 0.124 nan 8.300 nan 0.000 0.489 116 G N 0.769 109.612 108.800 0.073 0.000 2.237 116 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.153 116 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.153 116 G C 0.112 175.003 174.900 -0.016 0.000 1.039 116 G CA 0.157 45.207 45.100 -0.083 0.000 0.719 116 G HN 0.656 nan 8.290 nan 0.000 0.491 117 T N -0.828 113.804 114.554 0.129 0.000 2.724 117 T HA 0.747 5.097 4.350 -0.000 0.000 0.274 117 T C 0.152 174.781 174.700 -0.119 0.000 0.984 117 T CA -0.643 61.463 62.100 0.011 0.000 1.024 117 T CB 1.067 69.982 68.868 0.079 0.000 1.320 117 T HN 0.439 nan 8.240 nan 0.000 0.555 118 I N 2.425 122.833 120.570 -0.270 0.000 2.395 118 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 118 I C -0.041 175.891 176.117 -0.309 0.000 1.023 118 I CA -0.481 60.543 61.300 -0.459 0.000 1.350 118 I CB 1.382 38.822 38.000 -0.934 0.000 1.409 118 I HN 0.515 nan 8.210 nan 0.000 0.507 119 M N 6.230 125.699 119.600 -0.219 0.000 2.157 119 M HA 0.309 4.789 4.480 -0.000 0.000 0.354 119 M C -0.638 175.643 176.300 -0.032 0.000 1.170 119 M CA 0.326 55.578 55.300 -0.079 0.000 1.060 119 M CB 1.000 33.588 32.600 -0.020 0.000 1.615 119 M HN 0.426 nan 8.290 nan 0.000 0.460 120 S N 6.210 121.932 115.700 0.038 0.000 2.457 120 S HA 0.587 5.057 4.470 -0.000 0.000 0.289 120 S C -0.320 174.338 174.600 0.097 0.000 1.163 120 S CA -0.607 57.667 58.200 0.124 0.000 1.078 120 S CB 0.197 63.493 63.200 0.161 0.000 0.987 120 S HN 0.692 nan 8.310 nan 0.000 0.482 121 I N 2.621 123.279 120.570 0.147 0.000 2.307 121 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 121 I C 0.645 176.759 176.117 -0.004 0.000 1.021 121 I CA -0.306 61.086 61.300 0.153 0.000 1.224 121 I CB 1.333 39.566 38.000 0.388 0.000 1.376 121 I HN 0.502 nan 8.210 nan 0.000 0.470 122 S N 4.546 120.213 115.700 -0.054 0.000 2.549 122 S HA 0.224 4.694 4.470 -0.000 0.000 0.283 122 S C 1.389 175.926 174.600 -0.106 0.000 1.320 122 S CA -0.002 58.105 58.200 -0.155 0.000 1.058 122 S CB 1.129 64.325 63.200 -0.006 0.000 0.882 122 S HN 0.738 nan 8.310 nan 0.000 0.498 123 A N 5.303 127.954 122.820 -0.281 0.000 2.019 123 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 123 A C 1.040 178.807 177.584 0.305 0.000 1.164 123 A CA 1.209 53.271 52.037 0.041 0.000 0.644 123 A CB -0.562 18.410 19.000 -0.047 0.000 0.805 123 A HN 0.905 nan 8.150 nan 0.000 0.449 124 Y N 0.674 121.032 120.300 0.097 0.000 2.596 124 Y HA 0.266 4.816 4.550 -0.000 0.000 0.316 124 Y C 1.360 177.274 175.900 0.023 0.000 1.156 124 Y CA -0.799 57.344 58.100 0.071 0.000 1.300 124 Y CB -1.260 37.280 38.460 0.133 0.000 1.130 124 Y HN 0.250 nan 8.280 nan 0.000 0.518 125 S N -0.025 115.760 115.700 0.141 0.000 2.560 125 S HA 0.195 4.665 4.470 -0.000 0.000 0.284 125 S C 1.592 176.183 174.600 -0.015 0.000 1.327 125 S CA 0.212 58.433 58.200 0.035 0.000 1.055 125 S CB 0.987 64.155 63.200 -0.053 0.000 0.868 125 S HN 0.591 nan 8.310 nan 0.000 0.506 126 G N 2.487 111.264 108.800 -0.038 0.000 2.920 126 G HA2 0.460 4.420 3.960 -0.000 0.000 0.208 126 G HA3 0.460 4.420 3.960 -0.000 0.000 0.208 126 G C 0.272 175.091 174.900 -0.136 0.000 1.159 126 G CA 0.325 45.367 45.100 -0.097 0.000 0.784 126 G HN 1.083 nan 8.290 nan 0.000 0.535 127 A N -0.643 122.099 122.820 -0.130 0.000 2.374 127 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 127 A C 0.067 177.571 177.584 -0.132 0.000 1.094 127 A CA -0.341 51.623 52.037 -0.121 0.000 0.765 127 A CB 1.226 20.157 19.000 -0.115 0.000 1.268 127 A HN 0.085 nan 8.150 nan 0.000 0.438 128 T N 0.004 114.500 114.554 -0.098 0.000 2.813 128 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 128 T C 0.907 175.569 174.700 -0.064 0.000 1.036 128 T CA 0.013 62.052 62.100 -0.101 0.000 1.044 128 T CB -0.180 68.672 68.868 -0.026 0.000 0.993 128 T HN 0.357 nan 8.240 nan 0.000 0.535 129 F N 0.727 120.666 119.950 -0.018 0.000 2.154 129 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 129 F C 2.565 178.350 175.800 -0.026 0.000 1.087 129 F CA 1.649 59.633 58.000 -0.027 0.000 1.274 129 F CB -0.406 38.563 39.000 -0.052 0.000 1.009 129 F HN 0.731 nan 8.300 nan 0.000 0.485 130 E N 0.427 120.726 120.200 0.165 0.000 2.051 130 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 130 E C 2.026 178.653 176.600 0.045 0.000 0.991 130 E CA 1.578 58.026 56.400 0.081 0.000 0.799 130 E CB -0.110 29.622 29.700 0.054 0.000 0.748 130 E HN 0.510 nan 8.360 nan 0.000 0.449 131 E N 0.169 120.385 120.200 0.027 0.000 2.110 131 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 131 E C 2.219 178.820 176.600 0.001 0.000 0.988 131 E CA 1.035 57.437 56.400 0.003 0.000 0.804 131 E CB -0.044 29.646 29.700 -0.016 0.000 0.745 131 E HN 0.372 nan 8.360 nan 0.000 0.458 132 I N 0.605 121.184 120.570 0.015 0.000 2.233 132 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 132 I C 2.351 178.485 176.117 0.029 0.000 1.093 132 I CA 0.662 61.972 61.300 0.018 0.000 1.380 132 I CB -0.191 37.835 38.000 0.043 0.000 1.067 132 I HN -0.024 nan 8.210 nan 0.000 0.413 133 S N 0.258 115.991 115.700 0.054 0.000 2.387 133 S HA -0.244 4.226 4.470 -0.000 0.000 0.230 133 S C 1.979 176.578 174.600 -0.002 0.000 1.035 133 S CA 1.400 59.618 58.200 0.030 0.000 1.014 133 S CB -0.344 62.876 63.200 0.034 0.000 0.836 133 S HN 0.451 nan 8.310 nan 0.000 0.466 134 E N 0.974 121.170 120.200 -0.007 0.000 2.077 134 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 134 E C 2.201 178.766 176.600 -0.057 0.000 0.989 134 E CA 1.319 57.702 56.400 -0.028 0.000 0.800 134 E CB -0.467 29.219 29.700 -0.023 0.000 0.746 134 E HN 0.529 nan 8.360 nan 0.000 0.452 135 G N 1.153 109.919 108.800 -0.056 0.000 2.408 135 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 135 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 135 G C 1.747 176.593 174.900 -0.090 0.000 1.150 135 G CA 0.374 45.419 45.100 -0.093 0.000 0.776 135 G HN 0.209 nan 8.290 nan 0.000 0.542 136 L N -0.269 120.926 121.223 -0.046 0.000 2.093 136 L HA 0.005 4.344 4.340 -0.000 0.000 0.208 136 L C 1.393 178.238 176.870 -0.043 0.000 1.085 136 L CA 0.701 55.521 54.840 -0.033 0.000 0.755 136 L CB -0.378 41.677 42.059 -0.007 0.000 0.904 136 L HN 0.311 nan 8.230 nan 0.000 0.435 137 N N 0.078 118.752 118.700 -0.045 0.000 2.725 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 137 N C 0.649 176.141 175.510 -0.031 0.000 1.031 137 N CA 0.960 53.983 53.050 -0.046 0.000 0.720 137 N CB -1.037 37.407 38.487 -0.072 0.000 0.930 137 N HN 0.585 nan 8.380 nan 0.000 0.543 138 G N -2.560 106.228 108.800 -0.019 0.000 2.217 138 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.246 138 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.246 138 G C 0.676 175.572 174.900 -0.008 0.000 0.990 138 G CA 0.492 45.586 45.100 -0.010 0.000 0.627 138 G HN 1.163 nan 8.290 nan 0.000 0.522 139 G N 1.319 110.108 108.800 -0.019 0.000 2.554 139 G HA2 0.487 4.447 3.960 -0.000 0.000 0.238 139 G HA3 0.487 4.447 3.960 -0.000 0.000 0.238 139 G C -1.310 173.558 174.900 -0.053 0.000 1.259 139 G CA 0.125 45.205 45.100 -0.033 0.000 0.843 139 G HN 0.366 nan 8.290 nan 0.000 0.582 140 P HA 0.205 nan 4.420 nan 0.000 0.271 140 P C -0.410 176.762 177.300 -0.212 0.000 1.218 140 P CA -0.026 62.944 63.100 -0.216 0.000 0.780 140 P CB 0.896 32.229 31.700 -0.611 0.000 0.901 141 R N 1.232 121.680 120.500 -0.086 0.000 2.725 141 R HA 0.597 4.937 4.340 -0.000 0.000 0.277 141 R C -1.586 174.883 176.300 0.282 0.000 0.987 141 R CA -0.762 55.351 56.100 0.022 0.000 0.901 141 R CB 1.066 31.427 30.300 0.102 0.000 1.207 141 R HN 0.296 nan 8.270 nan 0.000 0.463 142 W N 1.806 123.160 121.300 0.091 0.000 2.706 142 W HA 0.506 5.166 4.660 -0.000 0.000 0.346 142 W C -0.946 175.700 176.519 0.212 0.000 1.071 142 W CA -1.544 55.885 57.345 0.141 0.000 1.206 142 W CB 1.411 30.931 29.460 0.099 0.000 1.413 142 W HN 0.479 nan 8.180 nan 0.000 0.542 143 F N 3.303 123.412 119.950 0.266 0.000 2.467 143 F HA 0.310 4.837 4.527 -0.000 0.000 0.336 143 F C 0.083 175.927 175.800 0.073 0.000 1.123 143 F CA -0.809 57.299 58.000 0.181 0.000 0.964 143 F CB 1.265 40.389 39.000 0.206 0.000 1.136 143 F HN 0.143 nan 8.300 nan 0.000 0.447 144 Q N 7.518 126.853 119.800 -0.775 0.000 2.331 144 Q HA 0.306 4.646 4.340 -0.000 0.000 0.257 144 Q C -1.347 173.954 176.000 -1.164 0.000 0.957 144 Q CA -0.578 54.745 55.803 -0.800 0.000 0.923 144 Q CB 1.287 29.643 28.738 -0.635 0.000 1.212 144 Q HN 0.877 nan 8.270 nan 0.000 0.443 145 I N 4.280 124.404 120.570 -0.743 0.000 2.385 145 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 145 I C -1.422 174.437 176.117 -0.429 0.000 0.988 145 I CA -0.433 60.591 61.300 -0.460 0.000 1.265 145 I CB 0.699 38.663 38.000 -0.059 0.000 1.388 145 I HN 0.543 nan 8.210 nan 0.000 0.480 146 Y N 7.451 127.596 120.300 -0.258 0.000 2.335 146 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 146 Y C 0.190 176.061 175.900 -0.047 0.000 0.987 146 Y CA -0.890 57.087 58.100 -0.205 0.000 1.140 146 Y CB 1.303 39.526 38.460 -0.396 0.000 1.173 146 Y HN 0.377 nan 8.280 nan 0.000 0.486 147 M N 3.624 123.311 119.600 0.144 0.000 2.200 147 M HA 0.304 4.784 4.480 -0.000 0.000 0.355 147 M C 0.283 176.650 176.300 0.112 0.000 1.283 147 M CA -0.242 55.122 55.300 0.107 0.000 1.124 147 M CB 0.685 33.327 32.600 0.071 0.000 1.625 147 M HN 0.739 nan 8.290 nan 0.000 0.463 148 A N 3.718 126.599 122.820 0.102 0.000 2.332 148 A HA 0.234 4.554 4.320 -0.000 0.000 0.258 148 A C 0.910 178.526 177.584 0.054 0.000 1.087 148 A CA -0.369 51.718 52.037 0.083 0.000 0.802 148 A CB 0.500 19.547 19.000 0.080 0.000 1.042 148 A HN 0.967 nan 8.150 nan 0.000 0.489 149 K N -0.072 120.353 120.400 0.042 0.000 2.097 149 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 149 K C 0.005 176.618 176.600 0.021 0.000 1.049 149 K CA 1.422 57.725 56.287 0.028 0.000 0.933 149 K CB -0.050 32.463 32.500 0.022 0.000 0.717 149 K HN 0.800 nan 8.250 nan 0.000 0.442 150 D N 1.285 121.698 120.400 0.023 0.000 2.344 150 D HA -0.024 4.616 4.640 -0.000 0.000 0.253 150 D C 0.232 176.538 176.300 0.011 0.000 1.255 150 D CA 0.005 54.014 54.000 0.015 0.000 0.894 150 D CB 0.715 41.525 40.800 0.017 0.000 1.067 150 D HN -0.015 nan 8.370 nan 0.000 0.492 151 D N 2.782 123.181 120.400 -0.003 0.000 2.158 151 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 151 D C 1.459 177.734 176.300 -0.042 0.000 0.995 151 D CA 0.978 54.964 54.000 -0.023 0.000 0.846 151 D CB 0.144 40.926 40.800 -0.031 0.000 0.941 151 D HN 0.482 nan 8.370 nan 0.000 0.456 152 Q N 0.884 120.668 119.800 -0.027 0.000 2.119 152 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 152 Q C 1.988 177.981 176.000 -0.011 0.000 0.972 152 Q CA 1.518 57.304 55.803 -0.028 0.000 0.847 152 Q CB -0.190 28.541 28.738 -0.010 0.000 0.903 152 Q HN 0.513 nan 8.270 nan 0.000 0.433 153 Q N -1.049 118.758 119.800 0.012 0.000 2.245 153 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 153 Q C 1.549 177.581 176.000 0.054 0.000 0.955 153 Q CA 0.961 56.787 55.803 0.038 0.000 0.870 153 Q CB -0.206 28.562 28.738 0.051 0.000 0.945 153 Q HN 0.262 nan 8.270 nan 0.000 0.461 154 N N 1.756 120.478 118.700 0.036 0.000 2.043 154 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 154 N C 1.731 177.248 175.510 0.012 0.000 1.037 154 N CA 1.383 54.459 53.050 0.044 0.000 0.851 154 N CB -0.209 38.287 38.487 0.016 0.000 1.027 154 N HN 0.306 nan 8.380 nan 0.000 0.422 155 R N 0.505 120.943 120.500 -0.104 0.000 2.096 155 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 155 R C 1.334 177.666 176.300 0.053 0.000 1.127 155 R CA 1.154 57.119 56.100 -0.226 0.000 0.968 155 R CB -0.125 29.912 30.300 -0.440 0.000 0.861 155 R HN 0.265 nan 8.270 nan 0.000 0.440 156 D N 0.607 121.034 120.400 0.045 0.000 2.084 156 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 156 D C 1.899 178.247 176.300 0.080 0.000 0.985 156 D CA 1.132 55.173 54.000 0.069 0.000 0.826 156 D CB -0.185 40.646 40.800 0.052 0.000 0.978 156 D HN 0.151 nan 8.370 nan 0.000 0.456 157 I N 0.569 121.199 120.570 0.100 0.000 2.286 157 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 157 I C 2.394 178.550 176.117 0.066 0.000 1.115 157 I CA 0.577 61.947 61.300 0.116 0.000 1.392 157 I CB -0.027 38.101 38.000 0.212 0.000 1.065 157 I HN -0.015 nan 8.210 nan 0.000 0.418 158 L N -0.001 121.304 121.223 0.137 0.000 2.046 158 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 158 L C 2.169 179.077 176.870 0.063 0.000 1.077 158 L CA 1.273 56.204 54.840 0.152 0.000 0.747 158 L CB -0.703 41.520 42.059 0.273 0.000 0.896 158 L HN 0.256 nan 8.230 nan 0.000 0.432 159 D N 0.249 120.707 120.400 0.096 0.000 2.104 159 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 159 D C 1.995 178.248 176.300 -0.077 0.000 0.994 159 D CA 1.764 55.777 54.000 0.022 0.000 0.830 159 D CB -0.101 40.739 40.800 0.066 0.000 0.959 159 D HN 0.568 nan 8.370 nan 0.000 0.452 160 E N 0.355 120.498 120.200 -0.094 0.000 2.358 160 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 160 E C 1.886 178.166 176.600 -0.534 0.000 1.010 160 E CA 0.695 56.975 56.400 -0.201 0.000 0.856 160 E CB 0.019 29.676 29.700 -0.070 0.000 0.795 160 E HN 0.151 nan 8.360 nan 0.000 0.504 161 A N 2.333 124.827 122.820 -0.544 0.000 1.873 161 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 161 A C 2.217 179.526 177.584 -0.459 0.000 1.186 161 A CA 1.620 53.181 52.037 -0.794 0.000 0.616 161 A CB -0.458 18.142 19.000 -0.667 0.000 0.823 161 A HN 0.189 nan 8.150 nan 0.000 0.442 162 K N -0.241 120.016 120.400 -0.239 0.000 2.057 162 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 162 K C 2.212 178.717 176.600 -0.159 0.000 1.049 162 K CA 1.529 57.734 56.287 -0.137 0.000 0.931 162 K CB -0.176 32.273 32.500 -0.084 0.000 0.714 162 K HN 0.416 nan 8.250 nan 0.000 0.440 163 S N 0.949 116.531 115.700 -0.196 0.000 2.399 163 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 163 S C 1.389 175.862 174.600 -0.210 0.000 1.022 163 S CA 1.641 59.738 58.200 -0.171 0.000 0.983 163 S CB -0.287 62.822 63.200 -0.151 0.000 0.803 163 S HN 0.453 nan 8.310 nan 0.000 0.480 164 D N 0.108 120.286 120.400 -0.369 0.000 2.264 164 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 164 D C 1.221 177.398 176.300 -0.205 0.000 0.966 164 D CA 1.181 54.950 54.000 -0.385 0.000 0.864 164 D CB -0.173 40.119 40.800 -0.846 0.000 0.933 164 D HN 0.442 nan 8.370 nan 0.000 0.499 165 G N -1.328 107.378 108.800 -0.157 0.000 2.183 165 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.168 165 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.168 165 G C 0.343 175.261 174.900 0.030 0.000 1.008 165 G CA 0.043 45.117 45.100 -0.044 0.000 0.677 165 G HN 0.581 nan 8.290 nan 0.000 0.498 166 A N 0.650 123.480 122.820 0.016 0.000 2.511 166 A HA 0.582 4.902 4.320 -0.000 0.000 0.242 166 A C 1.436 179.134 177.584 0.190 0.000 1.069 166 A CA 1.640 53.771 52.037 0.156 0.000 0.763 166 A CB 0.210 19.313 19.000 0.171 0.000 1.001 166 A HN 1.358 nan 8.150 nan 0.000 0.498 167 T N -1.000 113.757 114.554 0.340 0.000 3.040 167 T HA 0.586 4.936 4.350 -0.000 0.000 0.266 167 T C 0.227 175.049 174.700 0.203 0.000 1.005 167 T CA 0.490 62.784 62.100 0.325 0.000 0.906 167 T CB 0.018 69.206 68.868 0.533 0.000 1.082 167 T HN 1.670 nan 8.240 nan 0.000 0.531 168 A N 1.212 124.062 122.820 0.050 0.000 2.594 168 A HA 0.708 5.028 4.320 -0.000 0.000 0.295 168 A C -1.605 175.940 177.584 -0.064 0.000 1.071 168 A CA -0.864 51.018 52.037 -0.258 0.000 0.685 168 A CB 1.195 19.538 19.000 -1.095 0.000 1.285 168 A HN 0.218 nan 8.150 nan 0.000 0.405 169 I N 1.811 122.380 120.570 -0.001 0.000 2.404 169 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 169 I C -0.545 175.604 176.117 0.053 0.000 0.992 169 I CA -0.510 60.837 61.300 0.078 0.000 1.149 169 I CB 1.193 39.258 38.000 0.108 0.000 1.315 169 I HN 0.504 nan 8.210 nan 0.000 0.446 170 I N 6.495 127.055 120.570 -0.016 0.000 2.330 170 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 170 I C -0.240 175.766 176.117 -0.186 0.000 1.001 170 I CA -0.697 60.552 61.300 -0.084 0.000 1.193 170 I CB 1.516 39.367 38.000 -0.250 0.000 1.345 170 I HN 0.305 nan 8.210 nan 0.000 0.461 171 L N 7.114 128.270 121.223 -0.112 0.000 2.270 171 L HA 0.377 4.717 4.340 -0.000 0.000 0.286 171 L C 0.040 176.803 176.870 -0.179 0.000 1.059 171 L CA 0.400 55.159 54.840 -0.135 0.000 0.839 171 L CB 0.651 42.682 42.059 -0.047 0.000 1.221 171 L HN 0.520 nan 8.230 nan 0.000 0.431 172 T N 5.231 119.608 114.554 -0.295 0.000 2.738 172 T HA 0.391 4.741 4.350 -0.000 0.000 0.294 172 T C 0.968 175.640 174.700 -0.048 0.000 0.914 172 T CA 0.294 62.248 62.100 -0.243 0.000 1.052 172 T CB 0.983 69.601 68.868 -0.416 0.000 0.897 172 T HN 0.732 nan 8.240 nan 0.000 0.522 173 A N 2.714 125.530 122.820 -0.007 0.000 2.390 173 A HA 0.196 4.516 4.320 -0.000 0.000 0.232 173 A C 1.526 179.137 177.584 0.044 0.000 1.233 173 A CA -0.343 51.712 52.037 0.031 0.000 0.907 173 A CB 0.074 19.085 19.000 0.018 0.000 0.967 173 A HN 0.737 nan 8.150 nan 0.000 0.512 174 D N -1.165 119.269 120.400 0.058 0.000 2.328 174 D HA 0.115 4.754 4.640 -0.000 0.000 0.221 174 D C 0.445 176.747 176.300 0.004 0.000 1.072 174 D CA 0.588 54.614 54.000 0.043 0.000 0.850 174 D CB -0.061 40.778 40.800 0.064 0.000 0.922 174 D HN 0.053 nan 8.370 nan 0.000 0.516 175 S N -0.575 115.141 115.700 0.028 0.000 2.843 175 S HA 0.053 4.523 4.470 -0.000 0.000 0.249 175 S C 1.483 176.066 174.600 -0.029 0.000 1.047 175 S CA 0.023 58.202 58.200 -0.036 0.000 1.042 175 S CB 0.444 63.643 63.200 -0.002 0.000 0.936 175 S HN 0.460 nan 8.310 nan 0.000 0.531 176 T N -0.841 113.712 114.554 -0.002 0.000 2.778 176 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 176 T C 0.799 175.489 174.700 -0.017 0.000 1.050 176 T CA 0.989 63.088 62.100 -0.001 0.000 1.137 176 T CB -0.077 68.796 68.868 0.008 0.000 0.860 176 T HN 0.260 nan 8.240 nan 0.000 0.468 177 V N 0.788 120.686 119.914 -0.025 0.000 3.102 177 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 177 V C -0.411 175.656 176.094 -0.045 0.000 1.135 177 V CA -0.593 61.690 62.300 -0.028 0.000 1.022 177 V CB 2.376 34.191 31.823 -0.015 0.000 1.056 177 V HN 0.691 nan 8.190 nan 0.000 0.436 178 S N 2.903 118.579 115.700 -0.039 0.000 2.672 178 S HA 0.760 5.230 4.470 -0.000 0.000 0.276 178 S C 0.280 174.856 174.600 -0.040 0.000 1.207 178 S CA 0.054 58.222 58.200 -0.053 0.000 1.002 178 S CB 1.352 64.537 63.200 -0.025 0.000 0.998 178 S HN 1.529 nan 8.310 nan 0.000 0.542 179 G N 0.338 109.106 108.800 -0.054 0.000 2.599 179 G HA2 0.281 4.241 3.960 -0.000 0.000 0.264 179 G HA3 0.281 4.241 3.960 -0.000 0.000 0.264 179 G C -0.078 174.811 174.900 -0.019 0.000 1.200 179 G CA -1.032 44.052 45.100 -0.027 0.000 0.896 179 G HN 0.972 nan 8.290 nan 0.000 0.536 180 N N -0.273 118.419 118.700 -0.013 0.000 3.050 180 N HA 0.170 4.910 4.740 -0.000 0.000 0.289 180 N C -0.114 175.364 175.510 -0.053 0.000 1.209 180 N CA -0.415 52.614 53.050 -0.036 0.000 1.154 180 N CB 0.340 38.795 38.487 -0.054 0.000 1.444 180 N HN 0.270 nan 8.380 nan 0.000 0.529 181 R N 1.277 121.753 120.500 -0.041 0.000 2.325 181 R HA 0.063 4.403 4.340 -0.000 0.000 0.323 181 R C -0.192 176.084 176.300 -0.040 0.000 1.177 181 R CA -0.448 55.621 56.100 -0.052 0.000 1.018 181 R CB 0.506 30.764 30.300 -0.070 0.000 1.070 181 R HN 0.436 nan 8.270 nan 0.000 0.495 182 D N 2.061 122.431 120.400 -0.050 0.000 2.178 182 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 182 D C 1.508 177.802 176.300 -0.010 0.000 0.974 182 D CA 1.249 55.229 54.000 -0.034 0.000 0.841 182 D CB 0.254 41.024 40.800 -0.050 0.000 0.953 182 D HN 0.358 nan 8.370 nan 0.000 0.478 183 R N 0.425 120.913 120.500 -0.020 0.000 2.081 183 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 183 R C 1.548 177.857 176.300 0.014 0.000 1.131 183 R CA 1.223 57.317 56.100 -0.010 0.000 0.960 183 R CB -0.056 30.212 30.300 -0.054 0.000 0.856 183 R HN 0.153 nan 8.270 nan 0.000 0.436 184 D N -0.069 120.338 120.400 0.010 0.000 2.117 184 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 184 D C 1.973 178.340 176.300 0.112 0.000 0.982 184 D CA 1.008 55.063 54.000 0.090 0.000 0.828 184 D CB -0.183 40.682 40.800 0.109 0.000 0.967 184 D HN 0.004 nan 8.370 nan 0.000 0.464 185 V N 1.045 120.996 119.914 0.062 0.000 2.270 185 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 185 V C 2.296 178.422 176.094 0.053 0.000 1.043 185 V CA 1.536 63.866 62.300 0.049 0.000 1.014 185 V CB -0.335 31.501 31.823 0.022 0.000 0.645 185 V HN 0.143 nan 8.190 nan 0.000 0.447 186 K N 0.035 120.465 120.400 0.050 0.000 2.211 186 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 186 K C 1.651 178.303 176.600 0.086 0.000 1.050 186 K CA 1.462 57.783 56.287 0.056 0.000 0.945 186 K CB -0.223 32.307 32.500 0.050 0.000 0.732 186 K HN 0.577 nan 8.250 nan 0.000 0.451 187 N N 0.471 119.241 118.700 0.116 0.000 2.373 187 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 187 N C -0.757 174.844 175.510 0.153 0.000 1.082 187 N CA -0.048 53.101 53.050 0.165 0.000 0.885 187 N CB 0.292 38.900 38.487 0.202 0.000 0.977 187 N HN -0.063 nan 8.380 nan 0.000 0.462 188 K N 0.833 121.305 120.400 0.120 0.000 3.419 188 K HA -0.224 4.096 4.320 -0.000 0.000 0.272 188 K C -0.785 175.876 176.600 0.101 0.000 0.973 188 K CA 0.128 56.467 56.287 0.086 0.000 0.749 188 K CB -1.818 30.710 32.500 0.048 0.000 1.403 188 K HN 0.249 nan 8.250 nan 0.000 0.456 189 F N 0.871 120.817 119.950 -0.007 0.000 2.484 189 F HA 0.336 4.863 4.527 -0.000 0.000 0.360 189 F C 0.148 175.887 175.800 -0.101 0.000 1.101 189 F CA -0.553 57.422 58.000 -0.042 0.000 1.251 189 F CB 0.901 39.879 39.000 -0.037 0.000 1.132 189 F HN -0.038 nan 8.300 nan 0.000 0.570 190 V N 8.328 127.609 119.914 -1.055 0.000 2.487 190 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 190 V C -1.127 174.183 176.094 -1.308 0.000 1.028 190 V CA -0.812 60.937 62.300 -0.918 0.000 0.860 190 V CB 1.044 32.625 31.823 -0.402 0.000 0.991 190 V HN 0.691 nan 8.190 nan 0.000 0.427 191 Y N 8.213 127.935 120.300 -0.964 0.000 2.805 191 Y HA 0.169 4.719 4.550 -0.000 0.000 0.331 191 Y C -0.985 174.547 175.900 -0.613 0.000 1.241 191 Y CA -0.417 57.257 58.100 -0.711 0.000 1.546 191 Y CB 0.891 39.122 38.460 -0.382 0.000 1.248 191 Y HN 0.599 nan 8.280 nan 0.000 0.559 192 P HA 0.089 nan 4.420 nan 0.000 0.268 192 P C 0.141 177.193 177.300 -0.414 0.000 1.329 192 P CA 0.581 63.321 63.100 -0.600 0.000 0.899 192 P CB 0.327 31.531 31.700 -0.827 0.000 1.378 193 F N 0.320 120.230 119.950 -0.067 0.000 2.549 193 F HA 0.501 5.028 4.527 -0.000 0.000 0.275 193 F C 1.497 177.242 175.800 -0.092 0.000 0.990 193 F CA 0.641 58.597 58.000 -0.073 0.000 1.274 193 F CB -0.748 38.209 39.000 -0.071 0.000 1.064 193 F HN 0.027 nan 8.300 nan 0.000 0.715 194 G N 1.033 109.861 108.800 0.045 0.000 2.662 194 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 194 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 194 G C -0.832 174.022 174.900 -0.077 0.000 1.271 194 G CA -0.719 44.353 45.100 -0.047 0.000 0.816 194 G HN 0.070 nan 8.290 nan 0.000 0.608 195 M N 2.030 121.560 119.600 -0.116 0.000 1.986 195 M HA 0.282 4.762 4.480 -0.000 0.000 0.247 195 M C -1.579 174.681 176.300 -0.066 0.000 0.851 195 M CA -1.506 53.728 55.300 -0.110 0.000 0.785 195 M CB 2.110 34.592 32.600 -0.196 0.000 1.554 195 M HN 0.339 nan 8.290 nan 0.000 0.361 196 P HA -0.089 nan 4.420 nan 0.000 0.221 196 P C -0.044 177.226 177.300 -0.050 0.000 1.141 196 P CA 1.359 64.425 63.100 -0.056 0.000 0.794 196 P CB 0.546 32.202 31.700 -0.073 0.000 0.764 219 K N 1.933 122.364 120.400 0.051 0.000 2.312 219 K HA 0.301 4.621 4.320 -0.000 0.000 0.287 219 K C 0.638 177.256 176.600 0.030 0.000 1.062 219 K CA -0.070 56.239 56.287 0.038 0.000 0.934 219 K CB 0.500 33.025 32.500 0.042 0.000 1.027 219 K HN 0.637 nan 8.250 nan 0.000 0.478 220 Q N 2.436 122.247 119.800 0.019 0.000 2.349 220 Q HA 0.007 4.347 4.340 -0.000 0.000 0.209 220 Q C 0.366 176.373 176.000 0.013 0.000 0.920 220 Q CA 0.608 56.419 55.803 0.013 0.000 0.901 220 Q CB 0.370 29.113 28.738 0.007 0.000 1.021 220 Q HN 0.417 nan 8.270 nan 0.000 0.519 221 K N 1.664 122.071 120.400 0.013 0.000 3.165 221 K HA 0.196 4.516 4.320 -0.000 0.000 0.259 221 K C -0.755 175.852 176.600 0.012 0.000 1.282 221 K CA -0.211 56.081 56.287 0.010 0.000 1.259 221 K CB -0.209 32.295 32.500 0.008 0.000 1.546 221 K HN 0.094 nan 8.250 nan 0.000 0.384 222 I N 1.742 122.321 120.570 0.016 0.000 2.648 222 I HA -0.095 4.075 4.170 -0.000 0.000 0.284 222 I C 0.641 176.765 176.117 0.012 0.000 1.153 222 I CA 0.307 61.617 61.300 0.017 0.000 1.426 222 I CB 0.848 38.862 38.000 0.022 0.000 1.381 222 I HN 0.352 nan 8.210 nan 0.000 0.571 223 S N 5.628 121.334 115.700 0.011 0.000 2.671 223 S HA 0.545 5.015 4.470 -0.000 0.000 0.299 223 S C -2.142 172.463 174.600 0.009 0.000 1.116 223 S CA -1.392 56.812 58.200 0.008 0.000 0.912 223 S CB 1.862 65.065 63.200 0.006 0.000 1.130 223 S HN 0.305 nan 8.310 nan 0.000 0.501 224 P HA -0.050 nan 4.420 nan 0.000 0.218 224 P C 1.160 178.465 177.300 0.008 0.000 1.146 224 P CA 1.109 64.213 63.100 0.007 0.000 0.813 224 P CB 0.013 31.717 31.700 0.006 0.000 0.778 225 R N -0.692 119.812 120.500 0.008 0.000 2.189 225 R HA -0.065 4.275 4.340 -0.000 0.000 0.218 225 R C 1.695 178.002 176.300 0.011 0.000 1.074 225 R CA 0.882 56.987 56.100 0.008 0.000 0.991 225 R CB -0.516 29.788 30.300 0.007 0.000 0.883 225 R HN 0.285 nan 8.270 nan 0.000 0.457 226 D N 0.886 121.293 120.400 0.012 0.000 2.144 226 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 226 D C 1.864 178.175 176.300 0.017 0.000 0.984 226 D CA 1.177 55.186 54.000 0.015 0.000 0.834 226 D CB 0.006 40.816 40.800 0.017 0.000 0.955 226 D HN 0.249 nan 8.370 nan 0.000 0.465 227 I N 1.493 122.071 120.570 0.013 0.000 2.179 227 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 227 I C 2.399 178.522 176.117 0.011 0.000 1.088 227 I CA 1.019 62.325 61.300 0.010 0.000 1.357 227 I CB -0.279 37.723 38.000 0.004 0.000 1.051 227 I HN -0.059 nan 8.210 nan 0.000 0.409 228 E N 0.936 121.142 120.200 0.010 0.000 2.058 228 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 228 E C 2.053 178.668 176.600 0.025 0.000 0.997 228 E CA 1.577 57.984 56.400 0.012 0.000 0.801 228 E CB -0.231 29.475 29.700 0.010 0.000 0.746 228 E HN 0.607 nan 8.360 nan 0.000 0.450 229 E N 0.460 120.678 120.200 0.029 0.000 2.152 229 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 229 E C 2.170 178.813 176.600 0.071 0.000 0.983 229 E CA 0.457 56.883 56.400 0.043 0.000 0.818 229 E CB -0.031 29.683 29.700 0.024 0.000 0.758 229 E HN 0.251 nan 8.360 nan 0.000 0.467 230 I N 1.394 122.000 120.570 0.060 0.000 2.179 230 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 230 I C 2.575 178.745 176.117 0.089 0.000 1.088 230 I CA 1.036 62.387 61.300 0.085 0.000 1.357 230 I CB -0.320 37.717 38.000 0.062 0.000 1.051 230 I HN 0.080 nan 8.210 nan 0.000 0.409 231 A N 0.819 123.668 122.820 0.049 0.000 1.865 231 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 231 A C 2.555 180.158 177.584 0.033 0.000 1.191 231 A CA 2.136 54.188 52.037 0.026 0.000 0.623 231 A CB -1.097 17.904 19.000 0.002 0.000 0.826 231 A HN 0.431 nan 8.150 nan 0.000 0.444 232 A N -1.177 121.670 122.820 0.045 0.000 1.908 232 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 232 A C 2.082 179.707 177.584 0.068 0.000 1.181 232 A CA 2.346 54.410 52.037 0.046 0.000 0.627 232 A CB -0.872 18.158 19.000 0.050 0.000 0.818 232 A HN 0.800 nan 8.150 nan 0.000 0.445 233 H N 0.413 119.488 119.070 0.009 0.000 2.333 233 H HA -0.067 4.489 4.556 -0.000 0.000 0.302 233 H C 2.499 177.834 175.328 0.011 0.000 1.075 233 H CA 2.343 58.398 56.048 0.012 0.000 1.348 233 H CB -0.108 29.666 29.762 0.019 0.000 1.393 233 H HN 0.530 nan 8.280 nan 0.000 0.509 234 S N -1.209 114.488 115.700 -0.006 0.000 2.387 234 S HA 0.065 4.535 4.470 -0.000 0.000 0.226 234 S C 2.104 176.660 174.600 -0.074 0.000 1.026 234 S CA 0.947 59.113 58.200 -0.057 0.000 0.972 234 S CB -0.442 62.788 63.200 0.050 0.000 0.814 234 S HN 0.847 nan 8.310 nan 0.000 0.477 235 G N 0.770 109.544 108.800 -0.043 0.000 2.179 235 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 235 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 235 G C -0.023 174.862 174.900 -0.025 0.000 0.977 235 G CA 0.475 45.552 45.100 -0.038 0.000 0.641 235 G HN 0.564 nan 8.290 nan 0.000 0.533 236 L N 1.064 122.278 121.223 -0.014 0.000 2.375 236 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 236 L C -1.848 175.005 176.870 -0.027 0.000 1.058 236 L CA -2.447 52.388 54.840 -0.009 0.000 0.803 236 L CB 1.175 43.243 42.059 0.014 0.000 1.212 236 L HN -0.156 nan 8.230 nan 0.000 0.451 237 P HA 0.047 nan 4.420 nan 0.000 0.265 237 P C -1.053 176.187 177.300 -0.100 0.000 1.193 237 P CA -0.025 63.012 63.100 -0.104 0.000 0.765 237 P CB 0.576 32.203 31.700 -0.123 0.000 0.823 238 V N 4.596 124.430 119.914 -0.134 0.000 2.448 238 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 238 V C -0.151 175.855 176.094 -0.147 0.000 1.025 238 V CA -0.431 61.830 62.300 -0.065 0.000 0.859 238 V CB 0.824 32.630 31.823 -0.028 0.000 0.988 238 V HN 0.354 nan 8.190 nan 0.000 0.431 239 F N 3.033 122.940 119.950 -0.073 0.000 2.394 239 F HA 0.537 5.064 4.527 -0.000 0.000 0.340 239 F C 0.311 176.116 175.800 0.008 0.000 1.105 239 F CA -0.609 57.402 58.000 0.018 0.000 1.124 239 F CB 1.764 40.853 39.000 0.148 0.000 1.145 239 F HN 0.194 nan 8.300 nan 0.000 0.505 240 V N 3.727 123.752 119.914 0.184 0.000 2.383 240 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 240 V C -0.190 175.997 176.094 0.155 0.000 1.036 240 V CA -0.938 61.429 62.300 0.112 0.000 0.889 240 V CB 1.186 33.051 31.823 0.070 0.000 0.985 240 V HN 0.625 nan 8.190 nan 0.000 0.459 241 K N 3.085 123.490 120.400 0.008 0.000 2.244 241 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 241 K C 0.655 177.220 176.600 -0.059 0.000 0.951 241 K CA 0.283 56.504 56.287 -0.111 0.000 0.826 241 K CB 1.464 33.611 32.500 -0.588 0.000 1.108 241 K HN 0.907 nan 8.250 nan 0.000 0.433 242 G N 3.565 112.376 108.800 0.018 0.000 2.183 242 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.168 242 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.168 242 G C -0.091 174.863 174.900 0.091 0.000 1.008 242 G CA -0.474 44.658 45.100 0.054 0.000 0.677 242 G HN 0.554 nan 8.290 nan 0.000 0.498 243 I N 1.181 121.825 120.570 0.125 0.000 2.556 243 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 243 I C 1.258 177.457 176.117 0.137 0.000 1.114 243 I CA 0.260 61.640 61.300 0.132 0.000 1.418 243 I CB 1.245 39.333 38.000 0.147 0.000 1.394 243 I HN 0.060 nan 8.210 nan 0.000 0.552 244 Q N 3.696 123.576 119.800 0.134 0.000 2.171 244 Q HA 0.160 4.500 4.340 -0.000 0.000 0.250 244 Q C -0.024 176.055 176.000 0.132 0.000 0.791 244 Q CA 0.186 56.065 55.803 0.126 0.000 0.950 244 Q CB 0.882 29.687 28.738 0.111 0.000 1.151 244 Q HN 0.574 nan 8.270 nan 0.000 0.480 245 H N 2.433 121.532 119.070 0.049 0.000 2.469 245 H HA 0.208 4.764 4.556 -0.000 0.000 0.342 245 H C -1.829 173.521 175.328 0.037 0.000 1.115 245 H CA -1.752 54.318 56.048 0.035 0.000 1.204 245 H CB 2.374 32.153 29.762 0.028 0.000 1.492 245 H HN -0.184 nan 8.280 nan 0.000 0.499 246 P HA -0.099 nan 4.420 nan 0.000 0.226 246 P C 0.784 178.154 177.300 0.117 0.000 1.153 246 P CA 0.781 63.882 63.100 0.002 0.000 0.777 246 P CB 0.576 32.225 31.700 -0.085 0.000 0.794 247 E N 0.416 120.805 120.200 0.314 0.000 2.150 247 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 247 E C 1.392 178.075 176.600 0.139 0.000 0.985 247 E CA 0.924 57.457 56.400 0.222 0.000 0.814 247 E CB -0.510 29.322 29.700 0.221 0.000 0.752 247 E HN 0.317 nan 8.360 nan 0.000 0.466 248 D N 0.854 121.350 120.400 0.159 0.000 2.178 248 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 248 D C 1.828 178.176 176.300 0.080 0.000 0.974 248 D CA 1.167 55.224 54.000 0.095 0.000 0.841 248 D CB -0.141 40.719 40.800 0.100 0.000 0.953 248 D HN 0.145 nan 8.370 nan 0.000 0.478 249 A N 0.937 123.810 122.820 0.089 0.000 1.855 249 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 249 A C 1.923 179.535 177.584 0.046 0.000 1.191 249 A CA 1.587 53.664 52.037 0.068 0.000 0.613 249 A CB -0.536 18.505 19.000 0.069 0.000 0.829 249 A HN 0.005 nan 8.150 nan 0.000 0.442 250 D N -0.605 119.823 120.400 0.047 0.000 2.127 250 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 250 D C 1.914 178.231 176.300 0.027 0.000 1.000 250 D CA 1.786 55.806 54.000 0.034 0.000 0.839 250 D CB -0.365 40.458 40.800 0.038 0.000 0.955 250 D HN 0.323 nan 8.370 nan 0.000 0.446 251 M N 0.713 120.333 119.600 0.033 0.000 2.106 251 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 251 M C 1.974 178.284 176.300 0.017 0.000 1.068 251 M CA 1.912 57.226 55.300 0.023 0.000 1.100 251 M CB -0.628 31.986 32.600 0.025 0.000 1.351 251 M HN 0.009 nan 8.290 nan 0.000 0.404 252 A N 0.312 123.145 122.820 0.021 0.000 1.897 252 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 252 A C 2.121 179.702 177.584 -0.005 0.000 1.181 252 A CA 1.461 53.505 52.037 0.012 0.000 0.620 252 A CB -0.800 18.214 19.000 0.024 0.000 0.821 252 A HN 0.595 nan 8.150 nan 0.000 0.443 253 I N -0.276 120.292 120.570 -0.005 0.000 2.179 253 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 253 I C 2.497 178.605 176.117 -0.014 0.000 1.088 253 I CA 1.895 63.185 61.300 -0.018 0.000 1.357 253 I CB -0.229 37.763 38.000 -0.012 0.000 1.051 253 I HN 0.363 nan 8.210 nan 0.000 0.409 254 K N 1.610 122.007 120.400 -0.005 0.000 2.103 254 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 254 K C 1.864 178.461 176.600 -0.005 0.000 1.048 254 K CA 1.539 57.824 56.287 -0.003 0.000 0.930 254 K CB -0.120 32.381 32.500 0.003 0.000 0.716 254 K HN 0.313 nan 8.250 nan 0.000 0.444 255 A N 0.174 122.992 122.820 -0.004 0.000 2.261 255 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 255 A C 1.093 178.670 177.584 -0.010 0.000 1.223 255 A CA 0.707 52.742 52.037 -0.004 0.000 0.833 255 A CB -0.620 18.380 19.000 0.001 0.000 0.830 255 A HN 0.606 nan 8.150 nan 0.000 0.483 256 G N -1.988 106.801 108.800 -0.019 0.000 2.136 256 G HA2 0.094 4.054 3.960 -0.000 0.000 0.242 256 G HA3 0.094 4.054 3.960 -0.000 0.000 0.242 256 G C 0.385 175.257 174.900 -0.048 0.000 0.989 256 G CA 0.239 45.322 45.100 -0.029 0.000 0.682 256 G HN 1.616 nan 8.290 nan 0.000 0.522 257 A N -0.142 122.645 122.820 -0.056 0.000 2.462 257 A HA 0.713 5.033 4.320 -0.000 0.000 0.243 257 A C 1.380 178.871 177.584 -0.155 0.000 1.076 257 A CA 1.111 53.090 52.037 -0.097 0.000 0.773 257 A CB 0.602 19.556 19.000 -0.076 0.000 1.010 257 A HN 0.889 nan 8.150 nan 0.000 0.493 258 S N 0.416 115.962 115.700 -0.257 0.000 2.535 258 S HA 0.399 4.869 4.470 -0.000 0.000 0.214 258 S C 0.701 174.978 174.600 -0.538 0.000 0.980 258 S CA 0.581 58.587 58.200 -0.323 0.000 0.907 258 S CB 0.196 63.222 63.200 -0.289 0.000 0.790 258 S HN 1.351 nan 8.310 nan 0.000 0.510 259 G N 0.782 109.143 108.800 -0.733 0.000 2.703 259 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 259 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 259 G C -1.716 172.995 174.900 -0.315 0.000 1.451 259 G CA -0.538 44.050 45.100 -0.852 0.000 0.869 259 G HN 0.045 nan 8.290 nan 0.000 0.516 260 I N 1.195 121.789 120.570 0.041 0.000 2.354 260 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 260 I C -0.998 175.374 176.117 0.426 0.000 0.989 260 I CA -1.256 60.171 61.300 0.211 0.000 1.188 260 I CB 1.614 39.700 38.000 0.142 0.000 1.342 260 I HN 0.562 nan 8.210 nan 0.000 0.457 261 W N 8.299 129.746 121.300 0.245 0.000 2.299 261 W HA 0.436 5.096 4.660 0.000 0.000 0.319 261 W C -1.188 175.393 176.519 0.103 0.000 1.008 261 W CA -0.853 56.615 57.345 0.204 0.000 1.384 261 W CB 1.324 30.892 29.460 0.179 0.000 1.220 261 W HN 0.077 nan 8.180 nan 0.000 0.402 262 V N 5.883 126.028 119.914 0.385 0.000 2.470 262 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 262 V C 0.323 176.499 176.094 0.137 0.000 1.040 262 V CA 0.309 62.770 62.300 0.267 0.000 1.008 262 V CB 0.761 32.779 31.823 0.325 0.000 0.990 262 V HN 0.496 nan 8.190 nan 0.000 0.477 263 S N 3.399 119.156 115.700 0.095 0.000 2.558 263 S HA 0.387 4.857 4.470 -0.000 0.000 0.277 263 S C -0.329 174.288 174.600 0.028 0.000 1.143 263 S CA -0.523 57.682 58.200 0.007 0.000 0.865 263 S CB 1.504 64.754 63.200 0.083 0.000 1.102 263 S HN 0.902 nan 8.310 nan 0.000 0.454 264 N N 1.904 120.610 118.700 0.011 0.000 2.282 264 N HA 0.189 4.929 4.740 -0.000 0.000 0.240 264 N C -0.038 175.549 175.510 0.129 0.000 1.182 264 N CA 0.171 53.261 53.050 0.066 0.000 0.874 264 N CB -0.638 37.884 38.487 0.057 0.000 1.126 264 N HN 0.909 nan 8.380 nan 0.000 0.516 265 H N 0.116 119.163 119.070 -0.038 0.000 2.886 265 H HA -0.102 4.454 4.556 -0.000 0.000 0.294 265 H C 1.038 176.338 175.328 -0.046 0.000 1.246 265 H CA 0.827 56.846 56.048 -0.047 0.000 1.142 265 H CB -1.359 28.386 29.762 -0.028 0.000 1.358 265 H HN 0.637 nan 8.280 nan 0.000 0.406 266 G N -0.435 108.375 108.800 0.016 0.000 2.225 266 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.267 266 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.267 266 G C 0.967 175.889 174.900 0.036 0.000 1.024 266 G CA 1.157 46.259 45.100 0.003 0.000 0.784 266 G HN 2.002 nan 8.290 nan 0.000 0.507 267 A N -2.061 120.797 122.820 0.063 0.000 2.860 267 A HA -0.269 4.051 4.320 -0.000 0.000 0.267 267 A C 1.623 179.253 177.584 0.076 0.000 1.421 267 A CA 2.277 54.360 52.037 0.077 0.000 0.831 267 A CB -1.626 17.419 19.000 0.074 0.000 1.041 267 A HN 1.128 nan 8.150 nan 0.000 0.623 268 R N -1.302 119.241 120.500 0.071 0.000 2.317 268 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 268 R C 1.436 177.717 176.300 -0.032 0.000 0.914 268 R CA 0.594 56.705 56.100 0.019 0.000 1.060 268 R CB 0.107 30.436 30.300 0.050 0.000 1.015 268 R HN 0.677 nan 8.270 nan 0.000 0.498 269 Q N 0.100 119.895 119.800 -0.008 0.000 3.081 269 Q HA 0.185 4.525 4.340 -0.000 0.000 0.207 269 Q C -0.135 175.886 176.000 0.035 0.000 1.170 269 Q CA -0.692 55.084 55.803 -0.045 0.000 0.327 269 Q CB -0.554 28.124 28.738 -0.100 0.000 5.799 269 Q HN 0.017 nan 8.270 nan 0.000 0.306 270 L N 2.432 123.682 121.223 0.044 0.000 2.660 270 L HA -0.033 4.307 4.340 -0.000 0.000 0.272 270 L C -0.499 176.448 176.870 0.128 0.000 1.194 270 L CA 0.599 55.484 54.840 0.076 0.000 0.945 270 L CB -0.636 41.454 42.059 0.051 0.000 1.212 270 L HN 0.298 nan 8.230 nan 0.000 0.490 271 Y N 4.723 125.045 120.300 0.036 0.000 2.300 271 Y HA 0.176 4.726 4.550 -0.000 0.000 0.328 271 Y C 1.050 176.988 175.900 0.064 0.000 1.270 271 Y CA -0.050 58.086 58.100 0.060 0.000 1.352 271 Y CB 0.452 38.937 38.460 0.041 0.000 1.286 271 Y HN 0.850 nan 8.280 nan 0.000 0.536 272 E N 0.649 120.280 120.200 -0.950 0.000 2.389 272 E HA -0.232 4.118 4.350 -0.000 0.000 0.243 272 E C -1.190 175.278 176.600 -0.220 0.000 1.154 272 E CA 0.350 56.341 56.400 -0.682 0.000 0.723 272 E CB -1.191 28.153 29.700 -0.593 0.000 1.261 272 E HN 0.681 nan 8.360 nan 0.000 0.390 273 A N 0.688 123.468 122.820 -0.066 0.000 2.288 273 A HA 0.789 5.109 4.320 -0.000 0.000 0.328 273 A C -2.352 175.311 177.584 0.132 0.000 1.123 273 A CA -1.200 50.859 52.037 0.036 0.000 0.861 273 A CB 0.776 19.801 19.000 0.043 0.000 1.272 273 A HN 0.033 nan 8.150 nan 0.000 0.490 274 P HA 0.252 nan 4.420 nan 0.000 0.272 274 P C 0.352 177.691 177.300 0.065 0.000 1.230 274 P CA 0.169 63.337 63.100 0.115 0.000 0.788 274 P CB 0.257 32.001 31.700 0.073 0.000 0.949 275 G N 0.645 109.452 108.800 0.011 0.000 2.305 275 G HA2 0.002 3.962 3.960 -0.000 0.000 0.243 275 G HA3 0.002 3.962 3.960 -0.000 0.000 0.243 275 G C 1.293 176.192 174.900 -0.003 0.000 1.288 275 G CA 0.015 45.082 45.100 -0.055 0.000 0.901 275 G HN 0.513 nan 8.290 nan 0.000 0.516 276 S N 2.117 117.840 115.700 0.038 0.000 2.374 276 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 276 S C 1.973 176.767 174.600 0.324 0.000 1.037 276 S CA 1.884 60.176 58.200 0.153 0.000 1.024 276 S CB -0.377 62.873 63.200 0.082 0.000 0.861 276 S HN 0.657 nan 8.310 nan 0.000 0.456 277 F N 2.404 122.354 119.950 -0.001 0.000 2.216 277 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 277 F C 1.844 177.503 175.800 -0.234 0.000 1.085 277 F CA 1.589 59.373 58.000 -0.358 0.000 1.326 277 F CB -0.545 37.777 39.000 -1.129 0.000 1.027 277 F HN 0.210 nan 8.300 nan 0.000 0.497 278 D N -0.416 119.816 120.400 -0.279 0.000 2.219 278 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 278 D C 2.351 178.531 176.300 -0.200 0.000 0.970 278 D CA 1.835 55.679 54.000 -0.261 0.000 0.851 278 D CB -0.459 40.313 40.800 -0.047 0.000 0.943 278 D HN 0.452 nan 8.370 nan 0.000 0.488 279 T N -1.342 113.152 114.554 -0.099 0.000 3.088 279 T HA -0.024 4.326 4.350 -0.000 0.000 0.259 279 T C 1.889 176.564 174.700 -0.041 0.000 1.122 279 T CA -0.003 62.071 62.100 -0.043 0.000 1.095 279 T CB -0.071 68.819 68.868 0.036 0.000 0.930 279 T HN -0.018 nan 8.240 nan 0.000 0.508 280 L N 2.461 123.632 121.223 -0.087 0.000 2.005 280 L HA 0.228 4.568 4.340 -0.000 0.000 0.207 280 L C -0.889 175.942 176.870 -0.065 0.000 1.072 280 L CA 1.618 56.440 54.840 -0.030 0.000 0.744 280 L CB -1.307 40.688 42.059 -0.106 0.000 0.895 280 L HN 0.090 nan 8.230 nan 0.000 0.433 281 P HA -0.163 nan 4.420 nan 0.000 0.216 281 P C 1.523 178.785 177.300 -0.063 0.000 1.150 281 P CA 2.096 65.135 63.100 -0.102 0.000 0.843 281 P CB -0.215 31.398 31.700 -0.145 0.000 0.787 282 A N -1.106 121.670 122.820 -0.073 0.000 1.930 282 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 282 A C 2.170 179.732 177.584 -0.037 0.000 1.175 282 A CA 1.249 53.248 52.037 -0.063 0.000 0.627 282 A CB -1.493 17.453 19.000 -0.090 0.000 0.815 282 A HN 0.116 nan 8.150 nan 0.000 0.443 283 I N -0.283 120.279 120.570 -0.014 0.000 2.202 283 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 283 I C 2.963 179.099 176.117 0.032 0.000 1.091 283 I CA 1.023 62.337 61.300 0.024 0.000 1.368 283 I CB -0.332 37.709 38.000 0.069 0.000 1.058 283 I HN 0.324 nan 8.210 nan 0.000 0.410 284 A N 0.265 123.104 122.820 0.032 0.000 1.940 284 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 284 A C 2.250 179.846 177.584 0.020 0.000 1.176 284 A CA 2.109 54.167 52.037 0.035 0.000 0.631 284 A CB -0.641 18.380 19.000 0.035 0.000 0.814 284 A HN 0.478 nan 8.150 nan 0.000 0.446 285 E N -0.842 119.361 120.200 0.005 0.000 2.150 285 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 285 E C 2.177 178.778 176.600 0.002 0.000 0.985 285 E CA 1.240 57.640 56.400 -0.000 0.000 0.814 285 E CB -0.021 29.671 29.700 -0.013 0.000 0.752 285 E HN 0.454 nan 8.360 nan 0.000 0.466 286 R N -0.386 120.116 120.500 0.003 0.000 2.093 286 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 286 R C 1.962 178.271 176.300 0.015 0.000 1.101 286 R CA 1.013 57.118 56.100 0.007 0.000 0.979 286 R CB -0.450 29.854 30.300 0.008 0.000 0.877 286 R HN 0.093 nan 8.270 nan 0.000 0.441 287 V N 1.265 121.192 119.914 0.022 0.000 2.515 287 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 287 V C 0.645 176.749 176.094 0.017 0.000 1.058 287 V CA 1.448 63.762 62.300 0.024 0.000 1.064 287 V CB -0.987 30.857 31.823 0.036 0.000 0.675 287 V HN 0.673 nan 8.190 nan 0.000 0.461 288 N N 0.500 119.210 118.700 0.017 0.000 2.716 288 N HA -0.276 4.464 4.740 -0.000 0.000 0.250 288 N C 0.447 175.965 175.510 0.014 0.000 1.033 288 N CA 0.904 53.962 53.050 0.013 0.000 0.727 288 N CB -0.798 37.695 38.487 0.009 0.000 0.950 288 N HN 0.537 nan 8.380 nan 0.000 0.541 289 K N -2.707 117.704 120.400 0.019 0.000 3.349 289 K HA -0.278 4.042 4.320 -0.000 0.000 0.310 289 K C 1.090 177.697 176.600 0.011 0.000 1.267 289 K CA 1.468 57.767 56.287 0.019 0.000 0.920 289 K CB -1.579 30.932 32.500 0.018 0.000 1.240 289 K HN 0.662 nan 8.250 nan 0.000 0.453 290 R N 0.599 121.102 120.500 0.005 0.000 2.092 290 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 290 R C 1.381 177.672 176.300 -0.016 0.000 1.119 290 R CA 1.615 57.712 56.100 -0.005 0.000 0.970 290 R CB 0.033 30.329 30.300 -0.007 0.000 0.864 290 R HN 0.298 nan 8.270 nan 0.000 0.440 291 V N -2.853 117.051 119.914 -0.017 0.000 3.114 291 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 291 V C -2.812 173.277 176.094 -0.009 0.000 1.168 291 V CA -2.934 59.340 62.300 -0.043 0.000 1.015 291 V CB 2.308 34.073 31.823 -0.097 0.000 1.050 291 V HN -0.139 nan 8.190 nan 0.000 0.433 292 P HA 0.474 nan 4.420 nan 0.000 0.275 292 P C -0.739 176.642 177.300 0.136 0.000 1.228 292 P CA 0.010 63.159 63.100 0.081 0.000 0.786 292 P CB 0.767 32.554 31.700 0.146 0.000 0.927 293 I N 1.901 122.565 120.570 0.157 0.000 2.354 293 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 293 I C 0.080 176.287 176.117 0.151 0.000 0.989 293 I CA -1.078 60.329 61.300 0.177 0.000 1.188 293 I CB 1.811 39.900 38.000 0.148 0.000 1.342 293 I HN -0.009 nan 8.210 nan 0.000 0.457 294 V N 6.626 126.587 119.914 0.078 0.000 2.539 294 V HA 0.353 4.473 4.120 -0.000 0.000 0.292 294 V C -0.522 175.464 176.094 -0.178 0.000 1.045 294 V CA -0.573 61.556 62.300 -0.286 0.000 0.945 294 V CB 1.702 32.863 31.823 -1.103 0.000 0.993 294 V HN 0.468 nan 8.190 nan 0.000 0.464 295 F N 4.656 124.476 119.950 -0.217 0.000 2.532 295 F HA 0.764 5.291 4.527 -0.000 0.000 0.321 295 F C -0.554 175.248 175.800 0.004 0.000 1.089 295 F CA -0.480 57.506 58.000 -0.023 0.000 0.926 295 F CB 1.705 40.777 39.000 0.119 0.000 1.168 295 F HN 0.703 nan 8.300 nan 0.000 0.459 296 D N 1.487 121.340 120.400 -0.912 0.000 2.626 296 D HA 0.616 5.256 4.640 -0.000 0.000 0.278 296 D C -1.479 174.339 176.300 -0.804 0.000 1.211 296 D CA -0.951 52.699 54.000 -0.584 0.000 0.903 296 D CB 1.756 42.548 40.800 -0.013 0.000 1.408 296 D HN 0.533 nan 8.370 nan 0.000 0.454 297 S N -0.826 114.732 115.700 -0.237 0.000 3.759 297 S HA 0.453 4.923 4.470 -0.000 0.000 0.780 297 S C 0.365 175.051 174.600 0.143 0.000 0.456 297 S CA 0.250 58.407 58.200 -0.072 0.000 1.341 297 S CB -1.397 61.728 63.200 -0.125 0.000 0.718 297 S HN 1.802 nan 8.310 nan 0.000 1.008 298 G N -0.322 108.621 108.800 0.238 0.000 2.227 298 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.168 298 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.168 298 G C -0.085 175.160 174.900 0.574 0.000 1.006 298 G CA -0.231 45.102 45.100 0.388 0.000 0.684 298 G HN 1.358 nan 8.290 nan 0.000 0.489 299 V N 2.202 122.384 119.914 0.447 0.000 2.425 299 V HA 0.359 4.479 4.120 -0.000 0.000 0.276 299 V C 1.338 177.589 176.094 0.261 0.000 1.017 299 V CA 0.261 62.734 62.300 0.289 0.000 1.062 299 V CB 0.935 32.843 31.823 0.142 0.000 0.997 299 V HN 0.332 nan 8.190 nan 0.000 0.476 300 R N 3.712 124.418 120.500 0.344 0.000 2.517 300 R HA 0.359 4.699 4.340 -0.000 0.000 0.265 300 R C 0.441 176.622 176.300 -0.198 0.000 0.921 300 R CA 0.042 56.160 56.100 0.029 0.000 1.054 300 R CB 0.853 30.916 30.300 -0.395 0.000 1.340 300 R HN 0.574 nan 8.270 nan 0.000 0.551 301 R N -1.537 118.736 120.500 -0.377 0.000 2.774 301 R HA 0.376 4.716 4.340 -0.000 0.000 0.272 301 R C 0.808 176.899 176.300 -0.348 0.000 1.000 301 R CA -0.285 55.493 56.100 -0.536 0.000 0.906 301 R CB 1.214 31.021 30.300 -0.822 0.000 1.227 301 R HN -0.010 nan 8.270 nan 0.000 0.468 302 G N 0.670 109.296 108.800 -0.290 0.000 2.462 302 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 302 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 302 G C 0.803 175.604 174.900 -0.165 0.000 1.121 302 G CA 0.808 45.820 45.100 -0.147 0.000 0.758 302 G HN 0.575 nan 8.290 nan 0.000 0.559 303 E N -0.000 120.044 120.200 -0.260 0.000 2.118 303 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 303 E C 2.096 178.566 176.600 -0.217 0.000 0.992 303 E CA 1.138 57.418 56.400 -0.201 0.000 0.804 303 E CB -0.279 29.309 29.700 -0.188 0.000 0.741 303 E HN 0.758 nan 8.360 nan 0.000 0.458 304 H N -1.032 117.728 119.070 -0.516 0.000 2.395 304 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 304 H C 2.057 177.013 175.328 -0.619 0.000 1.070 304 H CA 0.811 56.216 56.048 -1.072 0.000 1.356 304 H CB 0.188 28.954 29.762 -1.659 0.000 1.401 304 H HN -0.013 nan 8.280 nan 0.000 0.524 305 V N 1.328 121.145 119.914 -0.162 0.000 2.332 305 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 305 V C 2.708 178.809 176.094 0.012 0.000 1.055 305 V CA 1.740 64.035 62.300 -0.008 0.000 1.038 305 V CB -0.880 31.003 31.823 0.100 0.000 0.651 305 V HN 0.542 nan 8.190 nan 0.000 0.450 306 A N -0.079 122.735 122.820 -0.011 0.000 1.873 306 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 306 A C 2.290 179.908 177.584 0.056 0.000 1.186 306 A CA 1.925 53.977 52.037 0.025 0.000 0.616 306 A CB -0.430 18.579 19.000 0.016 0.000 0.823 306 A HN 0.562 nan 8.150 nan 0.000 0.442 307 K N -0.157 120.265 120.400 0.037 0.000 2.097 307 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 307 K C 2.249 178.989 176.600 0.235 0.000 1.049 307 K CA 1.081 57.448 56.287 0.134 0.000 0.933 307 K CB -0.307 32.238 32.500 0.075 0.000 0.717 307 K HN 0.440 nan 8.250 nan 0.000 0.442 308 A N 1.133 124.048 122.820 0.157 0.000 1.898 308 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 308 A C 2.061 179.720 177.584 0.124 0.000 1.181 308 A CA 1.156 53.277 52.037 0.140 0.000 0.620 308 A CB -0.427 18.606 19.000 0.055 0.000 0.819 308 A HN 0.081 nan 8.150 nan 0.000 0.442 309 L N -0.264 121.025 121.223 0.109 0.000 2.017 309 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 309 L C 2.938 179.866 176.870 0.098 0.000 1.073 309 L CA 1.885 56.782 54.840 0.095 0.000 0.745 309 L CB -0.757 41.349 42.059 0.078 0.000 0.894 309 L HN 0.378 nan 8.230 nan 0.000 0.432 310 A N -1.945 120.944 122.820 0.114 0.000 2.125 310 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 310 A C 2.263 179.919 177.584 0.120 0.000 1.156 310 A CA 1.812 53.920 52.037 0.118 0.000 0.671 310 A CB -0.442 18.641 19.000 0.139 0.000 0.794 310 A HN 0.419 nan 8.150 nan 0.000 0.459 311 S N -2.296 113.486 115.700 0.138 0.000 2.540 311 S HA 0.419 4.889 4.470 -0.000 0.000 0.218 311 S C 1.215 175.848 174.600 0.055 0.000 0.977 311 S CA 0.620 58.878 58.200 0.096 0.000 0.918 311 S CB 0.590 63.866 63.200 0.128 0.000 0.806 311 S HN 1.421 nan 8.310 nan 0.000 0.496 312 G N 1.055 109.898 108.800 0.071 0.000 2.260 312 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.179 312 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.179 312 G C 0.176 175.126 174.900 0.084 0.000 1.002 312 G CA -0.305 44.833 45.100 0.065 0.000 0.677 312 G HN 0.711 nan 8.290 nan 0.000 0.486 313 A N 0.289 123.170 122.820 0.101 0.000 2.386 313 A HA 0.591 4.911 4.320 -0.000 0.000 0.248 313 A C 1.010 178.656 177.584 0.103 0.000 1.082 313 A CA 0.873 52.986 52.037 0.128 0.000 0.789 313 A CB 0.393 19.495 19.000 0.170 0.000 1.025 313 A HN 0.140 nan 8.150 nan 0.000 0.490 314 D N -0.781 119.679 120.400 0.101 0.000 2.394 314 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 314 D C 0.673 177.014 176.300 0.068 0.000 0.990 314 D CA 1.683 55.734 54.000 0.085 0.000 0.902 314 D CB 0.375 41.234 40.800 0.099 0.000 1.038 314 D HN 0.500 nan 8.370 nan 0.000 0.499 315 V N -0.991 118.958 119.914 0.058 0.000 3.160 315 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 315 V C -0.148 175.963 176.094 0.029 0.000 1.181 315 V CA -1.084 61.230 62.300 0.023 0.000 1.047 315 V CB 1.955 33.757 31.823 -0.034 0.000 1.068 315 V HN -0.087 nan 8.190 nan 0.000 0.441 316 V N -1.517 118.425 119.914 0.047 0.000 3.019 316 V HA 1.066 5.186 4.120 -0.000 0.000 0.317 316 V C 0.135 176.193 176.094 -0.060 0.000 1.094 316 V CA -0.308 62.037 62.300 0.075 0.000 1.000 316 V CB 1.366 33.296 31.823 0.179 0.000 1.060 316 V HN 2.039 nan 8.190 nan 0.000 0.443 317 A N 2.760 125.527 122.820 -0.088 0.000 2.365 317 A HA 0.882 5.202 4.320 -0.000 0.000 0.318 317 A C -0.784 176.735 177.584 -0.107 0.000 1.091 317 A CA -0.823 51.161 52.037 -0.089 0.000 0.763 317 A CB 1.238 20.254 19.000 0.027 0.000 1.248 317 A HN 0.967 nan 8.150 nan 0.000 0.442 318 L N 2.142 123.253 121.223 -0.187 0.000 2.325 318 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 318 L C 0.987 177.739 176.870 -0.197 0.000 1.023 318 L CA -0.266 54.387 54.840 -0.311 0.000 0.811 318 L CB 1.912 43.616 42.059 -0.591 0.000 1.249 318 L HN 0.931 nan 8.230 nan 0.000 0.431 319 G N 1.066 109.746 108.800 -0.199 0.000 2.710 319 G HA2 0.157 4.117 3.960 -0.000 0.000 0.198 319 G HA3 0.157 4.117 3.960 -0.000 0.000 0.198 319 G C 1.010 175.738 174.900 -0.286 0.000 1.797 319 G CA -0.250 44.731 45.100 -0.199 0.000 0.759 319 G HN 0.516 nan 8.290 nan 0.000 0.808 320 R N 1.242 121.539 120.500 -0.339 0.000 2.096 320 R HA -0.088 4.252 4.340 -0.000 0.000 0.240 320 R C -0.263 175.537 176.300 -0.834 0.000 1.139 320 R CA 2.210 57.924 56.100 -0.643 0.000 0.952 320 R CB -0.933 29.026 30.300 -0.569 0.000 0.854 320 R HN 0.313 nan 8.270 nan 0.000 0.436 321 P HA -0.072 nan 4.420 nan 0.000 0.218 321 P C 1.426 178.664 177.300 -0.103 0.000 1.149 321 P CA 1.110 64.137 63.100 -0.122 0.000 0.817 321 P CB -0.043 31.678 31.700 0.034 0.000 0.785 322 V N -0.258 119.565 119.914 -0.151 0.000 2.358 322 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 322 V C 2.609 178.628 176.094 -0.125 0.000 1.047 322 V CA 1.496 63.728 62.300 -0.113 0.000 1.035 322 V CB -1.375 30.370 31.823 -0.130 0.000 0.658 322 V HN -0.022 nan 8.190 nan 0.000 0.452 323 L N -0.708 120.360 121.223 -0.258 0.000 2.017 323 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 323 L C 2.302 179.134 176.870 -0.063 0.000 1.073 323 L CA 1.981 56.678 54.840 -0.240 0.000 0.745 323 L CB -1.164 40.659 42.059 -0.393 0.000 0.894 323 L HN 0.243 nan 8.230 nan 0.000 0.432 324 F N -0.295 119.666 119.950 0.018 0.000 2.161 324 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 324 F C 2.493 178.317 175.800 0.039 0.000 1.089 324 F CA 0.986 59.026 58.000 0.066 0.000 1.282 324 F CB -1.830 37.209 39.000 0.065 0.000 1.010 324 F HN 0.123 nan 8.300 nan 0.000 0.485 325 G N 0.022 108.913 108.800 0.152 0.000 2.418 325 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 325 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 325 G C 1.748 176.675 174.900 0.045 0.000 1.158 325 G CA 0.822 45.966 45.100 0.073 0.000 0.771 325 G HN 0.330 nan 8.290 nan 0.000 0.545 326 L N 1.262 122.509 121.223 0.041 0.000 2.017 326 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 326 L C 3.135 180.049 176.870 0.075 0.000 1.073 326 L CA 2.114 56.956 54.840 0.002 0.000 0.745 326 L CB -0.553 41.532 42.059 0.043 0.000 0.894 326 L HN 0.240 nan 8.230 nan 0.000 0.432 327 A N -1.032 121.910 122.820 0.203 0.000 1.972 327 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 327 A C 2.199 179.924 177.584 0.234 0.000 1.169 327 A CA 1.940 54.151 52.037 0.290 0.000 0.635 327 A CB -0.715 18.474 19.000 0.316 0.000 0.810 327 A HN 0.503 nan 8.150 nan 0.000 0.446 328 L N -2.233 119.078 121.223 0.148 0.000 2.307 328 L HA 0.178 4.518 4.340 -0.000 0.000 0.211 328 L C 1.765 178.664 176.870 0.048 0.000 1.099 328 L CA 0.837 55.730 54.840 0.087 0.000 0.816 328 L CB 0.108 42.202 42.059 0.058 0.000 0.952 328 L HN 0.485 nan 8.230 nan 0.000 0.455 329 G N -1.136 107.662 108.800 -0.003 0.000 5.129 329 G HA2 0.426 4.386 3.960 -0.000 0.000 0.253 329 G HA3 0.426 4.386 3.960 -0.000 0.000 0.253 329 G C 0.589 175.334 174.900 -0.258 0.000 0.912 329 G CA 0.182 45.221 45.100 -0.101 0.000 0.729 329 G HN 0.355 nan 8.290 nan 0.000 0.373 330 G N 0.879 109.410 108.800 -0.449 0.000 2.581 330 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.291 330 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.291 330 G C 1.377 176.090 174.900 -0.310 0.000 1.277 330 G CA 0.795 45.401 45.100 -0.823 0.000 0.959 330 G HN 1.059 nan 8.290 nan 0.000 0.554 331 W N 0.457 121.622 121.300 -0.224 0.000 2.350 331 W HA -0.088 4.572 4.660 -0.000 0.000 0.289 331 W C 2.021 178.507 176.519 -0.055 0.000 1.215 331 W CA 1.674 58.965 57.345 -0.090 0.000 1.236 331 W CB -0.706 28.727 29.460 -0.045 0.000 1.130 331 W HN 0.673 nan 8.180 nan 0.000 0.541 332 Q N 0.618 119.808 119.800 -1.017 0.000 2.172 332 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 332 Q C 2.736 178.480 176.000 -0.426 0.000 0.964 332 Q CA 1.494 56.573 55.803 -1.207 0.000 0.855 332 Q CB -0.502 27.042 28.738 -1.991 0.000 0.918 332 Q HN 0.459 nan 8.270 nan 0.000 0.444 333 G N 0.847 109.477 108.800 -0.283 0.000 2.394 333 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 333 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 333 G C 1.501 176.411 174.900 0.017 0.000 1.165 333 G CA 0.739 45.791 45.100 -0.080 0.000 0.784 333 G HN 0.389 nan 8.290 nan 0.000 0.535 334 A N -0.012 122.825 122.820 0.029 0.000 1.902 334 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 334 A C 2.167 179.826 177.584 0.124 0.000 1.181 334 A CA 1.614 53.694 52.037 0.072 0.000 0.623 334 A CB -0.704 18.352 19.000 0.093 0.000 0.818 334 A HN 0.449 nan 8.150 nan 0.000 0.443 335 Y N 1.525 121.898 120.300 0.121 0.000 2.128 335 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 335 Y C 2.746 178.767 175.900 0.202 0.000 1.154 335 Y CA 2.057 60.292 58.100 0.225 0.000 1.149 335 Y CB -0.274 38.396 38.460 0.350 0.000 0.976 335 Y HN 0.333 nan 8.280 nan 0.000 0.505 336 S N -0.742 115.153 115.700 0.326 0.000 2.400 336 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 336 S C 2.047 176.701 174.600 0.091 0.000 1.025 336 S CA 1.389 59.727 58.200 0.232 0.000 0.993 336 S CB -0.683 62.640 63.200 0.205 0.000 0.808 336 S HN 0.339 nan 8.310 nan 0.000 0.478 337 V N 1.803 121.740 119.914 0.039 0.000 2.379 337 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 337 V C 2.108 178.231 176.094 0.049 0.000 1.044 337 V CA 1.380 63.693 62.300 0.021 0.000 1.036 337 V CB -0.664 31.168 31.823 0.015 0.000 0.664 337 V HN 0.417 nan 8.190 nan 0.000 0.453 338 L N -0.092 121.040 121.223 -0.153 0.000 2.072 338 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 338 L C 2.346 178.996 176.870 -0.366 0.000 1.079 338 L CA 1.844 56.412 54.840 -0.453 0.000 0.752 338 L CB -0.662 40.897 42.059 -0.835 0.000 0.906 338 L HN 0.365 nan 8.230 nan 0.000 0.436 339 D N -0.446 119.825 120.400 -0.215 0.000 2.104 339 D HA -0.303 4.337 4.640 -0.000 0.000 0.194 339 D C 2.102 178.467 176.300 0.107 0.000 0.994 339 D CA 1.387 55.420 54.000 0.056 0.000 0.830 339 D CB -0.119 40.711 40.800 0.050 0.000 0.959 339 D HN 0.317 nan 8.370 nan 0.000 0.452 340 Y N -0.332 119.935 120.300 -0.056 0.000 2.114 340 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 340 Y C 1.866 177.667 175.900 -0.165 0.000 1.165 340 Y CA 1.803 59.825 58.100 -0.130 0.000 1.148 340 Y CB -0.578 37.744 38.460 -0.230 0.000 0.972 340 Y HN -0.006 nan 8.280 nan 0.000 0.504 341 F N 0.741 120.614 119.950 -0.128 0.000 2.134 341 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 341 F C 2.652 178.414 175.800 -0.063 0.000 1.097 341 F CA 1.921 59.748 58.000 -0.287 0.000 1.264 341 F CB -0.769 37.809 39.000 -0.704 0.000 1.001 341 F HN 0.294 nan 8.300 nan 0.000 0.479 342 Q N 0.763 120.779 119.800 0.361 0.000 2.123 342 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 342 Q C 1.763 177.848 176.000 0.142 0.000 0.966 342 Q CA 1.706 57.752 55.803 0.405 0.000 0.845 342 Q CB -0.542 28.558 28.738 0.603 0.000 0.907 342 Q HN 0.242 nan 8.270 nan 0.000 0.439 343 K N 0.212 120.635 120.400 0.038 0.000 2.057 343 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 343 K C 1.837 178.333 176.600 -0.173 0.000 1.049 343 K CA 1.383 57.633 56.287 -0.062 0.000 0.931 343 K CB -0.189 32.266 32.500 -0.076 0.000 0.714 343 K HN 0.287 nan 8.250 nan 0.000 0.440 344 D N 0.803 120.984 120.400 -0.365 0.000 2.123 344 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 344 D C 1.714 177.891 176.300 -0.205 0.000 0.992 344 D CA 0.720 54.458 54.000 -0.436 0.000 0.833 344 D CB 0.022 40.337 40.800 -0.809 0.000 0.954 344 D HN -0.003 nan 8.370 nan 0.000 0.455 345 L N 0.025 121.195 121.223 -0.089 0.000 2.056 345 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 345 L C 2.142 179.007 176.870 -0.009 0.000 1.078 345 L CA 1.678 56.515 54.840 -0.004 0.000 0.749 345 L CB -0.957 41.170 42.059 0.114 0.000 0.901 345 L HN -0.039 nan 8.230 nan 0.000 0.433 346 T N -0.016 114.534 114.554 -0.007 0.000 2.699 346 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 346 T C 1.969 176.652 174.700 -0.028 0.000 1.036 346 T CA 1.922 64.016 62.100 -0.011 0.000 1.147 346 T CB -0.331 68.533 68.868 -0.007 0.000 0.862 346 T HN 0.408 nan 8.240 nan 0.000 0.446 347 R N 0.639 121.107 120.500 -0.053 0.000 2.070 347 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 347 R C 2.365 178.639 176.300 -0.043 0.000 1.137 347 R CA 1.494 57.561 56.100 -0.055 0.000 0.945 347 R CB -0.617 29.634 30.300 -0.082 0.000 0.845 347 R HN 0.264 nan 8.270 nan 0.000 0.430 348 V N 1.613 121.496 119.914 -0.052 0.000 2.287 348 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 348 V C 2.549 178.637 176.094 -0.010 0.000 1.053 348 V CA 2.274 64.553 62.300 -0.035 0.000 1.027 348 V CB -0.486 31.309 31.823 -0.046 0.000 0.646 348 V HN 0.408 nan 8.190 nan 0.000 0.447 349 M N -0.622 118.974 119.600 -0.006 0.000 2.080 349 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 349 M C 2.410 178.712 176.300 0.004 0.000 1.068 349 M CA 2.328 57.631 55.300 0.005 0.000 1.109 349 M CB -0.448 32.156 32.600 0.006 0.000 1.342 349 M HN 0.334 nan 8.290 nan 0.000 0.405 350 Q N 0.796 120.593 119.800 -0.004 0.000 2.084 350 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 350 Q C 1.659 177.660 176.000 0.001 0.000 0.978 350 Q CA 1.670 57.471 55.803 -0.003 0.000 0.844 350 Q CB -0.308 28.424 28.738 -0.010 0.000 0.898 350 Q HN 0.559 nan 8.270 nan 0.000 0.426 351 L N -0.258 120.965 121.223 -0.001 0.000 2.313 351 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 351 L C 1.996 178.878 176.870 0.021 0.000 1.119 351 L CA 1.374 56.217 54.840 0.004 0.000 0.809 351 L CB -0.458 41.597 42.059 -0.005 0.000 0.933 351 L HN 0.380 nan 8.230 nan 0.000 0.449 352 T N -4.328 110.243 114.554 0.027 0.000 3.065 352 T HA 0.234 4.584 4.350 -0.000 0.000 0.252 352 T C 1.387 176.112 174.700 0.042 0.000 1.099 352 T CA 0.499 62.628 62.100 0.049 0.000 1.063 352 T CB 0.654 69.556 68.868 0.057 0.000 0.948 352 T HN 0.392 nan 8.240 nan 0.000 0.506 353 G N 0.889 109.705 108.800 0.027 0.000 2.131 353 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.223 353 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.223 353 G C -0.012 174.900 174.900 0.019 0.000 0.990 353 G CA -0.102 45.010 45.100 0.020 0.000 0.671 353 G HN 0.667 nan 8.290 nan 0.000 0.521 354 S N 0.102 115.814 115.700 0.020 0.000 2.420 354 S HA 0.474 4.944 4.470 -0.000 0.000 0.313 354 S C 0.924 175.532 174.600 0.013 0.000 1.079 354 S CA -0.110 58.102 58.200 0.020 0.000 1.104 354 S CB 1.807 65.022 63.200 0.025 0.000 0.969 354 S HN 0.428 nan 8.310 nan 0.000 0.471 355 Q N 3.717 123.523 119.800 0.010 0.000 2.123 355 Q HA 0.020 4.360 4.340 -0.000 0.000 0.196 355 Q C 0.283 176.285 176.000 0.004 0.000 0.958 355 Q CA 1.498 57.304 55.803 0.005 0.000 0.841 355 Q CB 0.163 28.904 28.738 0.004 0.000 0.915 355 Q HN 0.848 nan 8.270 nan 0.000 0.455 356 N N -2.939 115.765 118.700 0.006 0.000 2.701 356 N HA 0.249 4.989 4.740 -0.000 0.000 0.290 356 N C 0.187 175.702 175.510 0.009 0.000 1.338 356 N CA -0.275 52.777 53.050 0.004 0.000 0.799 356 N CB 0.563 39.050 38.487 0.001 0.000 1.491 356 N HN -0.189 nan 8.380 nan 0.000 0.540 357 V N 0.067 119.984 119.914 0.005 0.000 2.343 357 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 357 V C 1.887 177.993 176.094 0.021 0.000 1.051 357 V CA 1.750 64.056 62.300 0.010 0.000 1.036 357 V CB -0.738 31.084 31.823 -0.001 0.000 0.654 357 V HN 0.649 nan 8.190 nan 0.000 0.451 358 E N -0.078 120.133 120.200 0.019 0.000 2.160 358 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 358 E C 1.936 178.552 176.600 0.027 0.000 0.991 358 E CA 1.275 57.690 56.400 0.024 0.000 0.810 358 E CB -0.444 29.268 29.700 0.020 0.000 0.742 358 E HN 0.615 nan 8.360 nan 0.000 0.466 359 D N 0.529 120.944 120.400 0.024 0.000 2.144 359 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 359 D C 2.140 178.462 176.300 0.037 0.000 0.984 359 D CA 0.539 54.556 54.000 0.027 0.000 0.834 359 D CB -0.226 40.587 40.800 0.022 0.000 0.955 359 D HN 0.198 nan 8.370 nan 0.000 0.465 360 L N 0.514 121.761 121.223 0.040 0.000 2.191 360 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 360 L C 2.145 179.052 176.870 0.061 0.000 1.103 360 L CA 1.050 55.921 54.840 0.051 0.000 0.769 360 L CB -0.270 41.818 42.059 0.049 0.000 0.908 360 L HN -0.030 nan 8.230 nan 0.000 0.438 361 K N -0.096 120.336 120.400 0.054 0.000 2.365 361 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 361 K C 1.724 178.358 176.600 0.058 0.000 1.045 361 K CA 0.932 57.254 56.287 0.058 0.000 0.962 361 K CB -0.116 32.414 32.500 0.051 0.000 0.759 361 K HN 0.357 nan 8.250 nan 0.000 0.469 362 G N 0.840 109.672 108.800 0.053 0.000 3.233 362 G HA2 0.137 4.097 3.960 -0.000 0.000 0.234 362 G HA3 0.137 4.097 3.960 -0.000 0.000 0.234 362 G C 0.266 175.203 174.900 0.063 0.000 1.137 362 G CA -0.413 44.718 45.100 0.051 0.000 0.763 362 G HN 0.009 nan 8.290 nan 0.000 0.549 363 L N 1.603 122.873 121.223 0.079 0.000 2.499 363 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 363 L C -0.161 176.787 176.870 0.131 0.000 1.195 363 L CA -0.415 54.487 54.840 0.102 0.000 0.882 363 L CB 0.473 42.602 42.059 0.118 0.000 1.133 363 L HN 0.040 nan 8.230 nan 0.000 0.483 364 D N 3.793 124.281 120.400 0.146 0.000 2.414 364 D HA 0.373 5.013 4.640 -0.000 0.000 0.242 364 D C -0.189 176.325 176.300 0.356 0.000 1.129 364 D CA 0.263 54.386 54.000 0.205 0.000 0.885 364 D CB 1.128 42.004 40.800 0.127 0.000 1.198 364 D HN 0.233 nan 8.370 nan 0.000 0.437 365 L N 1.793 123.215 121.223 0.332 0.000 2.362 365 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 365 L C -0.353 176.692 176.870 0.291 0.000 1.002 365 L CA -1.135 53.884 54.840 0.299 0.000 0.818 365 L CB 1.814 44.011 42.059 0.230 0.000 1.298 365 L HN 0.256 nan 8.230 nan 0.000 0.420 366 F N 2.348 122.268 119.950 -0.049 0.000 2.424 366 F HA 0.224 4.751 4.527 -0.000 0.000 0.356 366 F C 0.392 176.210 175.800 0.030 0.000 1.110 366 F CA -0.382 57.555 58.000 -0.105 0.000 1.161 366 F CB 0.570 39.299 39.000 -0.453 0.000 1.115 366 F HN 0.397 nan 8.300 nan 0.000 0.507 367 D N 4.798 124.949 120.400 -0.415 0.000 2.371 367 D HA -0.004 4.636 4.640 -0.000 0.000 0.256 367 D C -0.553 175.572 176.300 -0.292 0.000 1.193 367 D CA 0.323 54.163 54.000 -0.267 0.000 0.881 367 D CB 0.613 41.261 40.800 -0.252 0.000 1.143 367 D HN 0.479 nan 8.370 nan 0.000 0.473 368 N N 3.676 122.410 118.700 0.057 0.000 2.707 368 N HA 0.188 4.928 4.740 -0.000 0.000 0.235 368 N C -1.994 173.534 175.510 0.030 0.000 1.028 368 N CA -1.835 51.332 53.050 0.195 0.000 0.906 368 N CB 1.261 40.016 38.487 0.446 0.000 1.131 368 N HN 0.046 nan 8.380 nan 0.000 0.509 369 P HA -0.011 nan 4.420 nan 0.000 0.245 369 P C 0.260 177.335 177.300 -0.375 0.000 1.212 369 P CA 0.642 63.559 63.100 -0.306 0.000 0.774 369 P CB 0.044 31.497 31.700 -0.412 0.000 0.999 370 Y N 0.324 120.566 120.300 -0.096 0.000 2.475 370 Y HA 0.228 4.778 4.550 -0.000 0.000 0.289 370 Y C 2.058 177.970 175.900 0.020 0.000 1.121 370 Y CA 0.973 59.019 58.100 -0.089 0.000 1.257 370 Y CB -0.765 37.543 38.460 -0.253 0.000 1.026 370 Y HN 0.088 nan 8.280 nan 0.000 0.555 371 G N 0.073 108.999 108.800 0.211 0.000 2.553 371 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.242 371 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.242 371 G C 0.523 175.663 174.900 0.400 0.000 1.277 371 G CA 0.392 45.677 45.100 0.309 0.000 0.910 371 G HN 0.269 nan 8.290 nan 0.000 0.576 372 Y N 1.519 121.976 120.300 0.262 0.000 2.263 372 Y HA 0.103 4.653 4.550 -0.000 0.000 0.292 372 Y C 2.911 178.933 175.900 0.203 0.000 1.130 372 Y CA 2.539 60.767 58.100 0.213 0.000 1.179 372 Y CB 0.159 38.702 38.460 0.138 0.000 0.998 372 Y HN 0.477 nan 8.280 nan 0.000 0.532 373 E N -1.124 119.231 120.200 0.258 0.000 2.478 373 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 373 E C -0.464 176.250 176.600 0.189 0.000 1.045 373 E CA 0.312 56.812 56.400 0.166 0.000 0.868 373 E CB -0.189 29.625 29.700 0.190 0.000 0.885 373 E HN 0.414 nan 8.360 nan 0.000 0.505 374 Y N 0.000 120.336 120.300 0.060 0.000 2.660 374 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 374 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 374 Y CB 0.000 38.417 38.460 -0.072 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758