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 3pgd_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.234 176.600 -0.611 0.000 1.382 4 E CA 0.000 56.196 56.400 -0.339 0.000 0.976 4 E CB 0.000 29.595 29.700 -0.176 0.000 0.812 5 H N -0.551 118.505 119.070 -0.023 0.000 3.017 5 H HA 0.573 5.129 4.556 -0.001 0.000 0.346 5 H C -1.238 174.054 175.328 -0.060 0.000 1.286 5 H CA -0.628 55.372 56.048 -0.080 0.000 1.120 5 H CB 1.977 31.751 29.762 0.020 0.000 1.860 5 H HN 0.215 nan 8.280 nan 0.000 0.542 6 V N 2.551 122.481 119.914 0.026 0.000 2.733 6 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 6 V C -0.066 176.060 176.094 0.054 0.000 1.084 6 V CA -0.590 61.728 62.300 0.032 0.000 0.905 6 V CB 2.289 34.105 31.823 -0.013 0.000 1.010 6 V HN 0.485 nan 8.190 nan 0.000 0.424 7 I N 5.249 125.899 120.570 0.133 0.000 2.441 7 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 7 I C -0.825 175.330 176.117 0.063 0.000 0.994 7 I CA -0.551 60.859 61.300 0.184 0.000 1.144 7 I CB 1.905 40.077 38.000 0.288 0.000 1.314 7 I HN 0.449 nan 8.210 nan 0.000 0.445 8 I N 5.564 126.121 120.570 -0.022 0.000 2.478 8 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 8 I C -0.452 175.373 176.117 -0.487 0.000 1.042 8 I CA -0.576 60.615 61.300 -0.181 0.000 1.067 8 I CB 2.039 39.961 38.000 -0.130 0.000 1.233 8 I HN 0.565 nan 8.210 nan 0.000 0.431 9 Q N 5.671 125.049 119.800 -0.702 0.000 2.322 9 Q HA 0.706 5.046 4.340 -0.000 0.000 0.256 9 Q C -1.191 174.427 176.000 -0.637 0.000 0.960 9 Q CA -0.507 54.617 55.803 -1.131 0.000 0.934 9 Q CB 1.576 29.601 28.738 -1.187 0.000 1.200 9 Q HN 0.808 nan 8.270 nan 0.000 0.435 10 A N 4.736 127.200 122.820 -0.593 0.000 2.356 10 A HA 0.654 4.974 4.320 -0.000 0.000 0.310 10 A C -1.302 176.131 177.584 -0.251 0.000 1.075 10 A CA -0.658 51.200 52.037 -0.298 0.000 0.746 10 A CB 1.168 20.073 19.000 -0.158 0.000 1.221 10 A HN 0.871 nan 8.150 nan 0.000 0.443 11 E N 0.731 120.891 120.200 -0.068 0.000 2.390 11 E HA 0.771 5.120 4.350 -0.000 0.000 0.277 11 E C -1.267 175.455 176.600 0.204 0.000 0.939 11 E CA -0.766 55.653 56.400 0.031 0.000 0.769 11 E CB 2.020 31.756 29.700 0.060 0.000 1.251 11 E HN 0.940 nan 8.360 nan 0.000 0.450 12 F N -0.672 119.343 119.950 0.108 0.000 2.654 12 F HA 0.664 5.191 4.527 0.001 0.000 0.308 12 F C -2.106 173.774 175.800 0.134 0.000 1.108 12 F CA -1.207 56.860 58.000 0.111 0.000 0.957 12 F CB 1.334 40.401 39.000 0.111 0.000 1.309 12 F HN 0.547 nan 8.300 nan 0.000 0.446 13 Y N 2.831 123.267 120.300 0.227 0.000 2.446 13 Y HA 0.764 5.314 4.550 -0.001 0.000 0.345 13 Y C -1.748 174.305 175.900 0.256 0.000 0.984 13 Y CA -1.251 56.934 58.100 0.141 0.000 1.058 13 Y CB 2.037 40.532 38.460 0.058 0.000 1.220 13 Y HN 0.932 nan 8.280 nan 0.000 0.455 14 L N 6.024 127.271 121.223 0.040 0.000 2.385 14 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 14 L C -1.767 175.157 176.870 0.090 0.000 0.990 14 L CA -0.307 54.603 54.840 0.116 0.000 0.821 14 L CB 1.434 43.543 42.059 0.083 0.000 1.279 14 L HN 0.652 nan 8.230 nan 0.000 0.412 15 N N 4.478 123.272 118.700 0.156 0.000 2.319 15 N HA 0.597 5.336 4.740 -0.000 0.000 0.305 15 N C -2.147 173.405 175.510 0.070 0.000 1.103 15 N CA -1.266 51.872 53.050 0.147 0.000 0.815 15 N CB 2.135 40.723 38.487 0.169 0.000 1.288 15 N HN 0.487 nan 8.380 nan 0.000 0.493 16 P HA 0.198 nan 4.420 nan 0.000 0.257 16 P C -0.415 176.931 177.300 0.077 0.000 1.281 16 P CA 0.255 63.399 63.100 0.073 0.000 0.826 16 P CB 0.490 32.215 31.700 0.041 0.000 1.237 17 D N 0.807 121.250 120.400 0.072 0.000 2.218 17 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 17 D C 0.460 176.771 176.300 0.019 0.000 0.976 17 D CA 0.721 54.760 54.000 0.065 0.000 0.853 17 D CB -0.380 40.474 40.800 0.090 0.000 0.939 17 D HN 0.177 nan 8.370 nan 0.000 0.481 18 Q N -0.459 119.328 119.800 -0.022 0.000 2.464 18 Q HA -0.148 4.192 4.340 -0.000 0.000 0.304 18 Q C -0.981 174.849 176.000 -0.284 0.000 1.401 18 Q CA 0.430 56.163 55.803 -0.115 0.000 0.806 18 Q CB -2.084 26.709 28.738 0.091 0.000 1.134 18 Q HN 0.441 nan 8.270 nan 0.000 0.411 19 S N -1.357 114.107 115.700 -0.393 0.000 2.536 19 S HA 0.956 5.426 4.470 -0.000 0.000 0.298 19 S C 0.148 174.452 174.600 -0.493 0.000 1.083 19 S CA -0.201 57.828 58.200 -0.285 0.000 0.995 19 S CB 2.822 65.992 63.200 -0.049 0.000 1.058 19 S HN 0.527 nan 8.310 nan 0.000 0.488 20 G N 0.566 109.063 108.800 -0.505 0.000 2.703 20 G HA2 0.613 4.573 3.960 -0.000 0.000 0.294 20 G HA3 0.613 4.573 3.960 -0.000 0.000 0.294 20 G C -1.998 172.484 174.900 -0.698 0.000 1.451 20 G CA -0.850 43.734 45.100 -0.860 0.000 0.869 20 G HN 0.703 nan 8.290 nan 0.000 0.516 21 E N -0.714 118.917 120.200 -0.948 0.000 2.429 21 E HA 0.605 4.954 4.350 -0.000 0.000 0.276 21 E C -1.968 174.594 176.600 -0.063 0.000 0.953 21 E CA -0.851 55.362 56.400 -0.311 0.000 0.787 21 E CB 3.271 32.905 29.700 -0.109 0.000 1.307 21 E HN 0.356 nan 8.360 nan 0.000 0.458 22 F N 2.561 122.488 119.950 -0.038 0.000 2.557 22 F HA 0.569 5.096 4.527 -0.000 0.000 0.316 22 F C -1.615 174.170 175.800 -0.024 0.000 1.141 22 F CA -0.629 57.365 58.000 -0.010 0.000 0.922 22 F CB 1.354 40.384 39.000 0.050 0.000 1.194 22 F HN 0.521 nan 8.300 nan 0.000 0.443 23 M N 4.792 124.071 119.600 -0.535 0.000 2.534 23 M HA 0.599 5.079 4.480 -0.000 0.000 0.280 23 M C -2.411 173.481 176.300 -0.679 0.000 1.217 23 M CA -0.591 54.441 55.300 -0.445 0.000 0.893 23 M CB 1.625 34.151 32.600 -0.124 0.000 1.730 23 M HN 0.309 nan 8.290 nan 0.000 0.483 24 F N 1.189 120.621 119.950 -0.863 0.000 2.450 24 F HA 0.664 5.191 4.527 0.000 0.000 0.332 24 F C -0.226 175.416 175.800 -0.264 0.000 1.093 24 F CA 0.027 57.687 58.000 -0.567 0.000 1.003 24 F CB 1.354 39.977 39.000 -0.627 0.000 1.151 24 F HN 0.730 nan 8.300 nan 0.000 0.474 25 D N 3.541 123.940 120.400 -0.000 0.000 2.629 25 D HA 0.180 4.820 4.640 -0.000 0.000 0.250 25 D C -1.783 174.621 176.300 0.172 0.000 1.126 25 D CA -0.315 53.728 54.000 0.072 0.000 0.852 25 D CB 1.511 42.314 40.800 0.004 0.000 1.335 25 D HN 0.342 nan 8.370 nan 0.000 0.518 26 F N 3.995 123.970 119.950 0.042 0.000 2.375 26 F HA 0.240 4.767 4.527 0.000 0.000 0.361 26 F C 0.076 175.896 175.800 0.033 0.000 1.117 26 F CA -0.670 57.347 58.000 0.029 0.000 1.037 26 F CB 0.581 39.577 39.000 -0.006 0.000 1.192 26 F HN 0.291 nan 8.300 nan 0.000 0.452 27 D N 4.702 124.845 120.400 -0.428 0.000 2.737 27 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 27 D C 1.234 177.456 176.300 -0.130 0.000 1.155 27 D CA 1.802 55.580 54.000 -0.370 0.000 0.667 27 D CB -1.116 39.296 40.800 -0.646 0.000 1.060 27 D HN 1.232 nan 8.370 nan 0.000 0.427 28 G N -0.836 107.942 108.800 -0.037 0.000 2.176 28 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.232 28 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.232 28 G C -0.217 174.733 174.900 0.084 0.000 0.986 28 G CA 0.232 45.352 45.100 0.034 0.000 0.643 28 G HN 0.456 nan 8.290 nan 0.000 0.522 29 D N 0.570 121.035 120.400 0.109 0.000 2.248 29 D HA 0.373 5.012 4.640 -0.000 0.000 0.246 29 D C -0.113 176.302 176.300 0.192 0.000 1.027 29 D CA -0.471 53.621 54.000 0.154 0.000 0.853 29 D CB 1.720 42.636 40.800 0.192 0.000 1.243 29 D HN 0.378 nan 8.370 nan 0.000 0.462 30 E N 2.295 122.607 120.200 0.187 0.000 2.299 30 E HA 0.048 4.398 4.350 -0.000 0.000 0.272 30 E C 0.763 177.530 176.600 0.279 0.000 1.043 30 E CA -0.228 56.288 56.400 0.193 0.000 0.895 30 E CB 0.649 30.468 29.700 0.198 0.000 1.011 30 E HN 0.427 nan 8.360 nan 0.000 0.432 31 I N 5.063 125.762 120.570 0.216 0.000 2.235 31 I HA -0.028 4.141 4.170 -0.000 0.000 0.241 31 I C 0.664 177.076 176.117 0.492 0.000 1.085 31 I CA 0.852 62.322 61.300 0.284 0.000 1.378 31 I CB -0.135 37.994 38.000 0.216 0.000 1.076 31 I HN 0.491 nan 8.210 nan 0.000 0.415 32 F N -0.639 119.383 119.950 0.121 0.000 2.858 32 F HA 0.492 5.019 4.527 0.000 0.000 0.319 32 F C -0.810 175.014 175.800 0.041 0.000 1.166 32 F CA -1.271 56.707 58.000 -0.037 0.000 0.899 32 F CB 0.853 39.503 39.000 -0.583 0.000 1.332 32 F HN -0.036 nan 8.300 nan 0.000 0.461 33 H N -0.735 118.384 119.070 0.082 0.000 2.941 33 H HA 0.829 5.385 4.556 -0.000 0.000 0.344 33 H C -1.903 173.579 175.328 0.257 0.000 1.235 33 H CA -1.234 54.859 56.048 0.075 0.000 1.149 33 H CB 1.395 31.200 29.762 0.072 0.000 1.885 33 H HN 0.667 nan 8.280 nan 0.000 0.558 34 V N 1.436 121.541 119.914 0.317 0.000 2.435 34 V HA 0.057 4.177 4.120 -0.000 0.000 0.290 34 V C 0.157 176.373 176.094 0.204 0.000 1.030 34 V CA -0.621 61.781 62.300 0.170 0.000 0.881 34 V CB 1.318 33.241 31.823 0.166 0.000 0.983 34 V HN 0.761 nan 8.190 nan 0.000 0.445 35 D N 5.119 125.579 120.400 0.100 0.000 2.344 35 D HA 0.124 4.764 4.640 -0.000 0.000 0.253 35 D C 1.019 177.375 176.300 0.093 0.000 1.255 35 D CA -0.184 53.896 54.000 0.133 0.000 0.894 35 D CB 1.088 41.939 40.800 0.085 0.000 1.067 35 D HN 0.347 nan 8.370 nan 0.000 0.492 36 M N 3.015 122.673 119.600 0.098 0.000 2.132 36 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 36 M C 1.989 178.320 176.300 0.051 0.000 1.065 36 M CA 0.881 56.221 55.300 0.066 0.000 1.122 36 M CB -1.128 31.507 32.600 0.059 0.000 1.365 36 M HN 0.495 nan 8.290 nan 0.000 0.411 37 A N 0.920 123.773 122.820 0.054 0.000 1.858 37 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 37 A C 2.168 179.775 177.584 0.039 0.000 1.190 37 A CA 1.619 53.683 52.037 0.045 0.000 0.617 37 A CB -0.543 18.485 19.000 0.047 0.000 0.827 37 A HN 0.496 nan 8.150 nan 0.000 0.443 38 K N -0.642 119.783 120.400 0.042 0.000 2.487 38 K HA 0.066 4.385 4.320 -0.000 0.000 0.192 38 K C -0.338 176.277 176.600 0.025 0.000 1.027 38 K CA 0.366 56.672 56.287 0.033 0.000 1.054 38 K CB 0.044 32.566 32.500 0.035 0.000 0.824 38 K HN 0.439 nan 8.250 nan 0.000 0.510 39 K N 1.942 122.358 120.400 0.027 0.000 3.071 39 K HA -0.218 4.102 4.320 -0.000 0.000 0.262 39 K C -0.707 175.900 176.600 0.013 0.000 0.977 39 K CA 1.025 57.323 56.287 0.018 0.000 0.721 39 K CB -1.525 30.980 32.500 0.008 0.000 1.293 39 K HN 0.538 nan 8.250 nan 0.000 0.475 40 E N -0.975 119.233 120.200 0.013 0.000 2.266 40 E HA 0.356 4.706 4.350 -0.000 0.000 0.268 40 E C -0.800 175.773 176.600 -0.044 0.000 0.879 40 E CA -1.099 55.298 56.400 -0.004 0.000 0.762 40 E CB 1.518 31.220 29.700 0.003 0.000 1.199 40 E HN -0.015 nan 8.360 nan 0.000 0.422 41 T N 1.876 116.378 114.554 -0.087 0.000 2.817 41 T HA 0.161 4.511 4.350 -0.000 0.000 0.295 41 T C -0.148 174.346 174.700 -0.343 0.000 0.958 41 T CA -0.271 61.662 62.100 -0.278 0.000 1.157 41 T CB 0.371 68.970 68.868 -0.448 0.000 0.898 41 T HN 0.319 nan 8.240 nan 0.000 0.536 42 V N 4.840 124.502 119.914 -0.418 0.000 2.293 42 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 42 V C -0.375 175.602 176.094 -0.196 0.000 1.021 42 V CA -1.233 60.882 62.300 -0.308 0.000 0.815 42 V CB 0.139 31.700 31.823 -0.437 0.000 1.025 42 V HN 0.853 nan 8.190 nan 0.000 0.448 43 W N 3.525 124.871 121.300 0.078 0.000 2.238 43 W HA 0.411 5.071 4.660 -0.000 0.000 0.321 43 W C 1.548 178.201 176.519 0.223 0.000 1.293 43 W CA -0.448 57.033 57.345 0.226 0.000 1.204 43 W CB 0.510 30.101 29.460 0.218 0.000 1.167 43 W HN 0.435 nan 8.180 nan 0.000 0.553 44 R N 1.841 122.696 120.500 0.592 0.000 2.105 44 R HA 0.005 4.345 4.340 -0.000 0.000 0.239 44 R C -0.149 176.216 176.300 0.109 0.000 1.135 44 R CA 1.494 57.812 56.100 0.364 0.000 0.967 44 R CB -0.484 30.084 30.300 0.448 0.000 0.861 44 R HN 0.548 nan 8.270 nan 0.000 0.442 45 L N 0.301 121.447 121.223 -0.128 0.000 2.381 45 L HA 0.287 4.626 4.340 -0.000 0.000 0.274 45 L C 0.970 177.677 176.870 -0.273 0.000 0.988 45 L CA -0.643 53.952 54.840 -0.409 0.000 0.824 45 L CB 2.145 43.648 42.059 -0.927 0.000 1.263 45 L HN 0.110 nan 8.230 nan 0.000 0.410 46 E N 1.799 121.925 120.200 -0.123 0.000 2.197 46 E HA -0.284 4.066 4.350 -0.000 0.000 0.205 46 E C 1.398 177.939 176.600 -0.098 0.000 1.029 46 E CA 2.118 58.485 56.400 -0.054 0.000 0.828 46 E CB 0.244 29.914 29.700 -0.050 0.000 0.737 46 E HN 0.710 nan 8.360 nan 0.000 0.464 47 E N 0.031 120.148 120.200 -0.138 0.000 2.482 47 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 47 E C 1.496 178.169 176.600 0.122 0.000 1.047 47 E CA 0.335 56.724 56.400 -0.018 0.000 0.869 47 E CB -0.106 29.626 29.700 0.054 0.000 0.836 47 E HN 0.190 nan 8.360 nan 0.000 0.520 48 F N 1.997 121.887 119.950 -0.101 0.000 2.186 48 F HA 0.124 4.650 4.527 -0.001 0.000 0.299 48 F C 2.581 177.847 175.800 -0.891 0.000 1.090 48 F CA 1.155 58.974 58.000 -0.302 0.000 1.307 48 F CB -1.087 37.848 39.000 -0.108 0.000 1.019 48 F HN 0.180 nan 8.300 nan 0.000 0.489 49 G N -0.183 108.141 108.800 -0.793 0.000 2.559 49 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 49 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 49 G C 1.615 176.155 174.900 -0.599 0.000 1.126 49 G CA 0.121 44.557 45.100 -1.106 0.000 0.778 49 G HN 0.313 nan 8.290 nan 0.000 0.543 50 R N -0.835 119.347 120.500 -0.530 0.000 2.334 50 R HA 0.248 4.588 4.340 -0.000 0.000 0.216 50 R C 0.282 176.041 176.300 -0.901 0.000 0.905 50 R CA 0.012 55.708 56.100 -0.673 0.000 1.064 50 R CB 0.178 30.007 30.300 -0.785 0.000 1.046 50 R HN 0.387 nan 8.270 nan 0.000 0.508 51 F N 0.290 120.067 119.950 -0.289 0.000 2.735 51 F HA 0.507 5.033 4.527 -0.000 0.000 0.308 51 F C 0.365 176.008 175.800 -0.261 0.000 1.112 51 F CA -0.535 57.332 58.000 -0.223 0.000 1.235 51 F CB 1.167 40.065 39.000 -0.170 0.000 1.027 51 F HN -0.066 nan 8.300 nan 0.000 0.528 52 A N -0.229 122.435 122.820 -0.261 0.000 2.522 52 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 52 A C -0.895 176.623 177.584 -0.110 0.000 1.039 52 A CA -0.272 51.653 52.037 -0.187 0.000 0.643 52 A CB 0.556 19.458 19.000 -0.163 0.000 1.310 52 A HN 0.159 nan 8.150 nan 0.000 0.436 53 S N -0.613 115.185 115.700 0.163 0.000 2.638 53 S HA 0.898 5.368 4.470 -0.000 0.000 0.274 53 S C -1.138 173.637 174.600 0.290 0.000 1.157 53 S CA -0.608 57.786 58.200 0.322 0.000 0.826 53 S CB 1.686 64.959 63.200 0.121 0.000 1.139 53 S HN 2.018 nan 8.310 nan 0.000 0.474 54 F N 0.784 120.714 119.950 -0.034 0.000 2.596 54 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 54 F C -0.701 175.014 175.800 -0.141 0.000 1.116 54 F CA -0.509 57.375 58.000 -0.193 0.000 0.957 54 F CB 1.906 40.550 39.000 -0.594 0.000 1.250 54 F HN 0.794 nan 8.300 nan 0.000 0.444 55 E N 4.718 124.465 120.200 -0.755 0.000 1.881 55 E HA 0.368 4.717 4.350 -0.000 0.000 0.264 55 E C 0.769 177.126 176.600 -0.405 0.000 1.243 55 E CA 0.631 56.739 56.400 -0.486 0.000 0.965 55 E CB 0.623 30.064 29.700 -0.433 0.000 1.055 55 E HN 0.700 nan 8.360 nan 0.000 0.412 56 A N 4.122 126.892 122.820 -0.084 0.000 1.917 56 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 56 A C 2.005 179.565 177.584 -0.039 0.000 1.182 56 A CA 1.917 53.982 52.037 0.047 0.000 0.633 56 A CB -0.585 18.438 19.000 0.037 0.000 0.819 56 A HN 0.649 nan 8.150 nan 0.000 0.448 57 Q N 0.000 119.756 119.800 -0.074 0.000 2.152 57 Q HA -0.106 4.233 4.340 -0.000 0.000 0.206 57 Q C 1.893 177.837 176.000 -0.094 0.000 0.985 57 Q CA 2.303 58.064 55.803 -0.069 0.000 0.863 57 Q CB -1.190 27.510 28.738 -0.063 0.000 0.904 57 Q HN 0.529 nan 8.270 nan 0.000 0.422 58 G N -0.134 108.580 108.800 -0.143 0.000 2.469 58 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 58 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 58 G C 1.474 176.278 174.900 -0.160 0.000 1.136 58 G CA 1.228 46.243 45.100 -0.141 0.000 0.759 58 G HN 0.575 nan 8.290 nan 0.000 0.562 59 A N 0.426 123.083 122.820 -0.271 0.000 1.877 59 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 59 A C 2.393 179.878 177.584 -0.165 0.000 1.186 59 A CA 1.564 53.293 52.037 -0.514 0.000 0.620 59 A CB -0.434 18.158 19.000 -0.679 0.000 0.822 59 A HN 0.310 nan 8.150 nan 0.000 0.443 60 L N -0.256 120.917 121.223 -0.083 0.000 2.042 60 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 60 L C 3.033 179.902 176.870 -0.001 0.000 1.076 60 L CA 1.856 56.688 54.840 -0.014 0.000 0.749 60 L CB -0.753 41.302 42.059 -0.006 0.000 0.893 60 L HN 0.401 nan 8.230 nan 0.000 0.432 61 A N -0.324 122.485 122.820 -0.018 0.000 1.883 61 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 61 A C 2.190 179.785 177.584 0.019 0.000 1.186 61 A CA 2.254 54.289 52.037 -0.004 0.000 0.624 61 A CB -0.777 18.216 19.000 -0.012 0.000 0.822 61 A HN 0.476 nan 8.150 nan 0.000 0.444 62 N N -0.393 118.329 118.700 0.036 0.000 2.069 62 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 62 N C 1.412 176.982 175.510 0.100 0.000 1.031 62 N CA 1.388 54.495 53.050 0.094 0.000 0.852 62 N CB -0.449 38.151 38.487 0.188 0.000 1.018 62 N HN 0.382 nan 8.380 nan 0.000 0.423 63 I N 0.967 121.599 120.570 0.104 0.000 2.264 63 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 63 I C 1.997 178.149 176.117 0.058 0.000 1.111 63 I CA 0.638 62.014 61.300 0.128 0.000 1.382 63 I CB -0.699 37.392 38.000 0.152 0.000 1.060 63 I HN 0.117 nan 8.210 nan 0.000 0.418 64 A N -0.638 122.192 122.820 0.017 0.000 1.933 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 64 A C 2.452 179.997 177.584 -0.064 0.000 1.175 64 A CA 1.909 53.919 52.037 -0.044 0.000 0.628 64 A CB -1.025 17.961 19.000 -0.024 0.000 0.814 64 A HN 0.248 nan 8.150 nan 0.000 0.444 65 V N 0.674 120.577 119.914 -0.019 0.000 2.358 65 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 65 V C 2.162 178.240 176.094 -0.026 0.000 1.047 65 V CA 2.205 64.496 62.300 -0.016 0.000 1.035 65 V CB -0.779 31.051 31.823 0.013 0.000 0.658 65 V HN 0.519 nan 8.190 nan 0.000 0.452 66 D N 0.010 120.411 120.400 0.003 0.000 2.104 66 D HA -0.220 4.419 4.640 -0.000 0.000 0.194 66 D C 2.128 178.391 176.300 -0.061 0.000 0.994 66 D CA 1.629 55.643 54.000 0.023 0.000 0.830 66 D CB -0.191 40.675 40.800 0.110 0.000 0.959 66 D HN 0.433 nan 8.370 nan 0.000 0.452 67 K N 0.828 121.081 120.400 -0.244 0.000 2.026 67 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 67 K C 2.110 178.538 176.600 -0.288 0.000 1.048 67 K CA 1.368 57.313 56.287 -0.570 0.000 0.929 67 K CB -0.086 31.801 32.500 -1.022 0.000 0.713 67 K HN 0.011 nan 8.250 nan 0.000 0.439 68 A N 1.694 124.399 122.820 -0.191 0.000 1.908 68 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 68 A C 1.830 179.365 177.584 -0.082 0.000 1.181 68 A CA 1.879 53.847 52.037 -0.115 0.000 0.627 68 A CB -0.645 18.307 19.000 -0.081 0.000 0.818 68 A HN 0.418 nan 8.150 nan 0.000 0.445 69 N N -0.350 118.311 118.700 -0.065 0.000 2.216 69 N HA -0.104 4.635 4.740 -0.000 0.000 0.183 69 N C 1.629 177.115 175.510 -0.040 0.000 1.017 69 N CA 1.339 54.364 53.050 -0.042 0.000 0.861 69 N CB -0.535 37.938 38.487 -0.022 0.000 0.986 69 N HN 0.433 nan 8.380 nan 0.000 0.428 70 L N 2.073 123.274 121.223 -0.036 0.000 1.990 70 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 70 L C 2.082 178.928 176.870 -0.040 0.000 1.072 70 L CA 1.890 56.723 54.840 -0.012 0.000 0.755 70 L CB -0.933 41.147 42.059 0.034 0.000 0.889 70 L HN -0.016 nan 8.230 nan 0.000 0.432 71 E N -0.225 119.941 120.200 -0.057 0.000 2.097 71 E HA -0.234 4.115 4.350 -0.000 0.000 0.196 71 E C 2.132 178.685 176.600 -0.080 0.000 1.000 71 E CA 2.129 58.493 56.400 -0.060 0.000 0.804 71 E CB -0.342 29.322 29.700 -0.060 0.000 0.740 71 E HN 0.647 nan 8.360 nan 0.000 0.454 72 I N -0.305 120.223 120.570 -0.070 0.000 2.179 72 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 72 I C 2.169 178.229 176.117 -0.096 0.000 1.088 72 I CA 0.842 62.098 61.300 -0.074 0.000 1.357 72 I CB -0.276 37.692 38.000 -0.052 0.000 1.051 72 I HN 0.214 nan 8.210 nan 0.000 0.409 73 M N -0.016 119.534 119.600 -0.082 0.000 2.159 73 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 73 M C 2.409 178.628 176.300 -0.136 0.000 1.063 73 M CA 1.789 57.037 55.300 -0.086 0.000 1.110 73 M CB -1.523 31.044 32.600 -0.055 0.000 1.374 73 M HN 0.251 nan 8.290 nan 0.000 0.411 74 T N 0.482 114.939 114.554 -0.161 0.000 2.652 74 T HA -0.199 4.150 4.350 -0.000 0.000 0.267 74 T C 1.891 176.279 174.700 -0.521 0.000 1.039 74 T CA 1.879 63.825 62.100 -0.256 0.000 1.153 74 T CB -0.175 68.570 68.868 -0.204 0.000 0.863 74 T HN 0.362 nan 8.240 nan 0.000 0.428 75 K N 0.852 120.931 120.400 -0.535 0.000 2.057 75 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 75 K C 2.500 178.905 176.600 -0.325 0.000 1.049 75 K CA 1.087 56.994 56.287 -0.634 0.000 0.931 75 K CB -0.099 32.224 32.500 -0.294 0.000 0.714 75 K HN 0.096 nan 8.250 nan 0.000 0.440 76 R N 0.519 120.902 120.500 -0.194 0.000 2.105 76 R HA -0.105 4.234 4.340 -0.000 0.000 0.239 76 R C 1.869 178.113 176.300 -0.093 0.000 1.135 76 R CA 1.900 57.935 56.100 -0.108 0.000 0.967 76 R CB -0.266 29.987 30.300 -0.077 0.000 0.861 76 R HN 0.365 nan 8.270 nan 0.000 0.442 77 S N 0.067 115.694 115.700 -0.122 0.000 2.607 77 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 77 S C 0.548 175.116 174.600 -0.053 0.000 0.969 77 S CA 0.288 58.443 58.200 -0.076 0.000 0.927 77 S CB -0.291 62.865 63.200 -0.074 0.000 0.772 77 S HN 0.509 nan 8.310 nan 0.000 0.533 78 N N 0.947 119.598 118.700 -0.081 0.000 2.727 78 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 78 N C -1.135 174.489 175.510 0.191 0.000 1.040 78 N CA 0.862 53.952 53.050 0.068 0.000 0.712 78 N CB -1.545 36.999 38.487 0.095 0.000 0.912 78 N HN 0.654 nan 8.380 nan 0.000 0.545 79 Y N -3.197 117.097 120.300 -0.010 0.000 3.491 79 Y HA -0.262 4.287 4.550 -0.002 0.000 0.215 79 Y C 0.712 176.601 175.900 -0.018 0.000 1.219 79 Y CA 1.197 59.289 58.100 -0.014 0.000 1.485 79 Y CB -2.547 35.903 38.460 -0.017 0.000 1.450 79 Y HN 0.144 nan 8.280 nan 0.000 0.603 80 T N 3.394 117.981 114.554 0.055 0.000 2.769 80 T HA 0.277 4.627 4.350 -0.000 0.000 0.293 80 T C -1.287 173.423 174.700 0.017 0.000 0.931 80 T CA -0.933 61.187 62.100 0.033 0.000 1.139 80 T CB 0.744 69.619 68.868 0.011 0.000 0.881 80 T HN 0.143 nan 8.240 nan 0.000 0.532 81 P HA 0.356 nan 4.420 nan 0.000 0.276 81 P C 0.140 177.436 177.300 -0.007 0.000 1.244 81 P CA -0.799 62.298 63.100 -0.004 0.000 0.801 81 P CB 0.961 32.646 31.700 -0.025 0.000 1.006 82 I N 0.876 121.441 120.570 -0.007 0.000 2.754 82 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 82 I C -0.000 176.124 176.117 0.011 0.000 1.166 82 I CA 0.207 61.512 61.300 0.009 0.000 1.417 82 I CB 0.592 38.606 38.000 0.024 0.000 1.382 82 I HN 0.313 nan 8.210 nan 0.000 0.588 83 T N 6.822 121.393 114.554 0.028 0.000 2.780 83 T HA 0.182 4.532 4.350 -0.000 0.000 0.294 83 T C 0.007 174.754 174.700 0.079 0.000 0.949 83 T CA -0.584 61.538 62.100 0.038 0.000 1.074 83 T CB 0.007 68.896 68.868 0.034 0.000 0.910 83 T HN 0.503 nan 8.240 nan 0.000 0.501 84 N N 2.362 121.121 118.700 0.098 0.000 2.454 84 N HA 0.116 4.856 4.740 -0.000 0.000 0.260 84 N C -0.701 174.928 175.510 0.198 0.000 1.218 84 N CA 0.075 53.242 53.050 0.195 0.000 0.904 84 N CB 0.893 39.498 38.487 0.197 0.000 1.065 84 N HN 0.289 nan 8.380 nan 0.000 0.462 85 V N 5.118 125.188 119.914 0.259 0.000 2.376 85 V HA 0.275 4.394 4.120 -0.000 0.000 0.287 85 V C -1.949 174.227 176.094 0.138 0.000 1.015 85 V CA -1.596 60.801 62.300 0.162 0.000 0.834 85 V CB 1.872 33.753 31.823 0.097 0.000 1.001 85 V HN 0.564 nan 8.190 nan 0.000 0.428 86 P HA 0.292 nan 4.420 nan 0.000 0.272 86 P C -2.738 174.508 177.300 -0.090 0.000 1.223 86 P CA -1.358 61.745 63.100 0.005 0.000 0.784 86 P CB 0.651 32.378 31.700 0.046 0.000 0.923 87 P HA 0.324 nan 4.420 nan 0.000 0.281 87 P C -0.603 176.592 177.300 -0.174 0.000 1.264 87 P CA -0.420 62.563 63.100 -0.195 0.000 0.824 87 P CB 1.169 32.568 31.700 -0.503 0.000 1.092 88 E N -0.154 119.945 120.200 -0.167 0.000 2.216 88 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 88 E C -0.691 175.764 176.600 -0.242 0.000 0.997 88 E CA -0.950 55.355 56.400 -0.159 0.000 0.817 88 E CB 1.437 31.070 29.700 -0.111 0.000 1.096 88 E HN 0.136 nan 8.360 nan 0.000 0.393 89 V N 2.210 122.008 119.914 -0.193 0.000 2.628 89 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 89 V C -0.222 175.815 176.094 -0.097 0.000 1.045 89 V CA -0.615 61.558 62.300 -0.212 0.000 0.905 89 V CB 2.185 33.879 31.823 -0.214 0.000 0.997 89 V HN 0.698 nan 8.190 nan 0.000 0.436 90 T N 2.898 117.423 114.554 -0.049 0.000 2.991 90 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 90 T C -0.833 173.934 174.700 0.111 0.000 1.015 90 T CA -0.331 61.813 62.100 0.073 0.000 1.007 90 T CB 1.728 70.696 68.868 0.167 0.000 1.034 90 T HN 0.377 nan 8.240 nan 0.000 0.446 91 V N 5.665 125.656 119.914 0.129 0.000 2.547 91 V HA 0.863 4.983 4.120 -0.000 0.000 0.299 91 V C -0.124 176.050 176.094 0.134 0.000 1.040 91 V CA -0.700 61.685 62.300 0.142 0.000 0.913 91 V CB 1.293 33.218 31.823 0.170 0.000 0.992 91 V HN 0.851 nan 8.190 nan 0.000 0.449 92 L N 2.004 123.260 121.223 0.056 0.000 2.892 92 L HA 0.892 5.232 4.340 -0.000 0.000 0.269 92 L C -0.556 176.277 176.870 -0.061 0.000 1.058 92 L CA -0.743 54.123 54.840 0.043 0.000 0.923 92 L CB 2.363 44.491 42.059 0.115 0.000 1.518 92 L HN 0.618 nan 8.230 nan 0.000 0.402 93 T N -2.599 111.945 114.554 -0.017 0.000 2.925 93 T HA 0.309 4.659 4.350 -0.000 0.000 0.285 93 T C 0.576 175.305 174.700 0.048 0.000 1.021 93 T CA -0.516 61.569 62.100 -0.024 0.000 1.042 93 T CB 1.562 70.450 68.868 0.033 0.000 1.037 93 T HN 0.739 nan 8.240 nan 0.000 0.481 94 N N 1.153 119.882 118.700 0.047 0.000 2.069 94 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 94 N C 0.622 176.155 175.510 0.039 0.000 1.031 94 N CA 1.627 54.702 53.050 0.041 0.000 0.852 94 N CB -0.194 38.302 38.487 0.016 0.000 1.018 94 N HN 0.895 nan 8.380 nan 0.000 0.423 95 S N -0.849 114.880 115.700 0.048 0.000 2.651 95 S HA 0.591 5.061 4.470 -0.000 0.000 0.279 95 S C -2.996 171.660 174.600 0.093 0.000 1.148 95 S CA -1.366 56.867 58.200 0.055 0.000 0.837 95 S CB 2.081 65.300 63.200 0.031 0.000 1.138 95 S HN -0.003 nan 8.310 nan 0.000 0.478 96 P HA 0.188 nan 4.420 nan 0.000 0.266 96 P C -0.353 177.049 177.300 0.170 0.000 1.195 96 P CA -0.226 62.957 63.100 0.139 0.000 0.768 96 P CB 0.189 31.951 31.700 0.104 0.000 0.838 97 V N 1.241 121.321 119.914 0.276 0.000 2.461 97 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 97 V C 0.393 176.702 176.094 0.357 0.000 1.047 97 V CA -0.335 62.180 62.300 0.357 0.000 0.955 97 V CB 0.312 32.549 31.823 0.691 0.000 0.988 97 V HN 0.442 nan 8.190 nan 0.000 0.471 98 E N 3.869 124.163 120.200 0.157 0.000 2.216 98 E HA 0.483 4.833 4.350 -0.000 0.000 0.260 98 E C -1.170 175.374 176.600 -0.092 0.000 0.880 98 E CA -1.059 55.383 56.400 0.071 0.000 0.765 98 E CB 2.106 31.832 29.700 0.043 0.000 1.174 98 E HN 0.523 nan 8.360 nan 0.000 0.417 99 L N 2.479 123.555 121.223 -0.245 0.000 2.667 99 L HA -0.146 4.194 4.340 -0.000 0.000 0.296 99 L C 1.701 178.469 176.870 -0.169 0.000 1.252 99 L CA 1.939 56.602 54.840 -0.295 0.000 0.891 99 L CB -0.491 41.367 42.059 -0.334 0.000 1.141 99 L HN 0.897 nan 8.230 nan 0.000 0.501 100 R N 0.823 121.225 120.500 -0.164 0.000 4.000 100 R HA -0.174 4.166 4.340 -0.000 0.000 0.362 100 R C 0.324 176.554 176.300 -0.117 0.000 1.183 100 R CA 1.521 57.548 56.100 -0.121 0.000 1.011 100 R CB -2.963 27.284 30.300 -0.087 0.000 1.501 100 R HN 0.596 nan 8.270 nan 0.000 0.553 101 E N 0.713 120.828 120.200 -0.141 0.000 2.114 101 E HA 0.364 4.713 4.350 -0.000 0.000 0.266 101 E C -2.663 173.817 176.600 -0.199 0.000 0.896 101 E CA -2.644 53.678 56.400 -0.130 0.000 0.750 101 E CB 1.808 31.456 29.700 -0.086 0.000 1.121 101 E HN 0.353 nan 8.360 nan 0.000 0.413 102 P HA -0.032 nan 4.420 nan 0.000 0.260 102 P C -0.092 177.059 177.300 -0.249 0.000 1.172 102 P CA 0.506 63.465 63.100 -0.235 0.000 0.760 102 P CB 0.604 32.218 31.700 -0.143 0.000 0.773 103 N N 1.739 120.207 118.700 -0.387 0.000 3.283 103 N HA 0.587 5.327 4.740 -0.000 0.000 0.338 103 N C -1.640 173.839 175.510 -0.052 0.000 1.517 103 N CA -0.592 52.317 53.050 -0.235 0.000 0.733 103 N CB 1.636 39.960 38.487 -0.271 0.000 1.797 103 N HN -0.046 nan 8.380 nan 0.000 0.637 104 V N 1.456 121.425 119.914 0.090 0.000 2.623 104 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 104 V C -0.300 175.798 176.094 0.007 0.000 1.054 104 V CA -0.683 61.673 62.300 0.093 0.000 0.882 104 V CB 1.964 33.801 31.823 0.023 0.000 1.002 104 V HN 0.450 nan 8.190 nan 0.000 0.424 105 L N 5.272 126.315 121.223 -0.299 0.000 2.326 105 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 105 L C -0.664 176.114 176.870 -0.154 0.000 1.092 105 L CA -0.269 54.224 54.840 -0.578 0.000 0.810 105 L CB 1.296 42.567 42.059 -1.313 0.000 1.153 105 L HN 0.510 nan 8.230 nan 0.000 0.439 106 I N 3.004 123.597 120.570 0.037 0.000 2.418 106 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 106 I C -0.626 175.678 176.117 0.312 0.000 1.008 106 I CA -0.391 61.065 61.300 0.260 0.000 1.104 106 I CB 1.917 40.080 38.000 0.272 0.000 1.264 106 I HN 0.516 nan 8.210 nan 0.000 0.438 107 c N 7.697 126.495 118.600 0.330 0.000 2.264 107 c HA 0.499 5.069 4.570 -0.000 0.000 0.324 107 c C -0.455 173.643 174.090 0.013 0.000 1.267 107 c CA -0.493 55.872 56.329 0.059 0.000 1.618 107 c CB -0.276 41.987 42.510 -0.413 0.000 2.278 107 c HN 0.605 nan 8.230 nan 0.000 0.499 108 F N 8.146 127.984 119.950 -0.185 0.000 2.347 108 F HA 0.705 5.232 4.527 0.000 0.000 0.366 108 F C -0.654 174.953 175.800 -0.323 0.000 1.107 108 F CA -1.462 56.316 58.000 -0.370 0.000 1.058 108 F CB 0.452 39.276 39.000 -0.294 0.000 1.236 108 F HN 0.445 nan 8.300 nan 0.000 0.456 109 I N 5.757 125.915 120.570 -0.687 0.000 2.331 109 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 109 I C -0.457 175.250 176.117 -0.682 0.000 0.998 109 I CA -0.043 60.859 61.300 -0.664 0.000 1.267 109 I CB 1.249 38.901 38.000 -0.580 0.000 1.386 109 I HN 0.476 nan 8.210 nan 0.000 0.476 110 D N 4.166 124.243 120.400 -0.538 0.000 2.602 110 D HA 0.406 5.046 4.640 -0.000 0.000 0.236 110 D C -0.659 175.636 176.300 -0.009 0.000 1.209 110 D CA -0.755 53.019 54.000 -0.377 0.000 0.831 110 D CB 1.388 41.678 40.800 -0.849 0.000 1.478 110 D HN 0.377 nan 8.370 nan 0.000 0.438 111 K N 0.393 120.799 120.400 0.009 0.000 3.167 111 K HA -0.181 4.139 4.320 -0.000 0.000 0.272 111 K C -0.754 175.879 176.600 0.054 0.000 1.137 111 K CA 0.938 57.219 56.287 -0.010 0.000 0.800 111 K CB -1.790 30.691 32.500 -0.032 0.000 1.253 111 K HN 0.370 nan 8.250 nan 0.000 0.497 112 F N -2.691 117.194 119.950 -0.109 0.000 2.598 112 F HA 0.873 5.399 4.527 -0.001 0.000 0.327 112 F C -0.076 175.742 175.800 0.031 0.000 1.057 112 F CA -0.922 56.985 58.000 -0.154 0.000 0.957 112 F CB 2.381 41.135 39.000 -0.409 0.000 1.278 112 F HN -0.166 nan 8.300 nan 0.000 0.484 113 T N 1.763 116.389 114.554 0.119 0.000 2.977 113 T HA 0.458 4.808 4.350 -0.000 0.000 0.345 113 T C -3.242 171.693 174.700 0.392 0.000 1.562 113 T CA -1.120 61.089 62.100 0.181 0.000 1.090 113 T CB 1.927 70.889 68.868 0.156 0.000 1.383 113 T HN 0.651 nan 8.240 nan 0.000 0.484 114 P HA 0.383 nan 4.420 nan 0.000 0.276 114 P C -2.699 174.519 177.300 -0.136 0.000 1.261 114 P CA -1.622 61.519 63.100 0.068 0.000 0.800 114 P CB -0.117 31.647 31.700 0.107 0.000 1.066 115 P HA 0.119 nan 4.420 nan 0.000 0.230 115 P C -0.767 175.967 177.300 -0.943 0.000 1.791 115 P CA 0.081 62.310 63.100 -1.451 0.000 1.020 115 P CB -0.289 29.700 31.700 -2.852 0.000 1.977 116 V N 2.815 122.580 119.914 -0.249 0.000 2.525 116 V HA 0.422 4.541 4.120 -0.000 0.000 0.299 116 V C 0.351 176.402 176.094 -0.071 0.000 1.034 116 V CA -0.815 61.389 62.300 -0.161 0.000 0.863 116 V CB 2.373 33.955 31.823 -0.401 0.000 0.999 116 V HN 0.251 nan 8.190 nan 0.000 0.423 117 V N 2.085 122.017 119.914 0.029 0.000 3.130 117 V HA 0.755 4.874 4.120 -0.000 0.000 0.310 117 V C -0.958 175.039 176.094 -0.161 0.000 1.158 117 V CA -1.024 61.203 62.300 -0.122 0.000 1.029 117 V CB 2.609 34.311 31.823 -0.201 0.000 1.057 117 V HN 0.782 nan 8.190 nan 0.000 0.436 118 N N 0.327 118.887 118.700 -0.233 0.000 2.399 118 N HA 0.757 5.497 4.740 -0.000 0.000 0.280 118 N C -1.367 173.958 175.510 -0.309 0.000 1.008 118 N CA -0.478 52.438 53.050 -0.223 0.000 0.894 118 N CB 2.266 40.636 38.487 -0.194 0.000 1.273 118 N HN 0.680 nan 8.380 nan 0.000 0.486 119 V N 1.763 121.445 119.914 -0.385 0.000 2.483 119 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 119 V C -0.557 175.219 176.094 -0.529 0.000 1.027 119 V CA -0.456 61.471 62.300 -0.621 0.000 0.855 119 V CB 1.755 32.856 31.823 -1.203 0.000 0.995 119 V HN 0.688 nan 8.190 nan 0.000 0.424 120 T N 3.154 117.434 114.554 -0.456 0.000 2.848 120 T HA 0.432 4.782 4.350 -0.000 0.000 0.285 120 T C -0.865 173.677 174.700 -0.264 0.000 0.995 120 T CA -0.401 61.532 62.100 -0.279 0.000 0.970 120 T CB 1.143 69.930 68.868 -0.135 0.000 0.976 120 T HN 0.569 nan 8.240 nan 0.000 0.441 121 W N 2.930 124.187 121.300 -0.071 0.000 2.335 121 W HA 0.529 5.189 4.660 0.000 0.000 0.306 121 W C -0.216 176.306 176.519 0.005 0.000 1.216 121 W CA -0.859 56.466 57.345 -0.032 0.000 1.237 121 W CB 0.625 30.081 29.460 -0.007 0.000 1.243 121 W HN 0.300 nan 8.180 nan 0.000 0.493 122 L N 5.301 126.715 121.223 0.318 0.000 2.337 122 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 122 L C 0.323 177.265 176.870 0.121 0.000 1.018 122 L CA -0.810 54.128 54.840 0.163 0.000 0.876 122 L CB 0.815 42.920 42.059 0.077 0.000 1.236 122 L HN 0.363 nan 8.230 nan 0.000 0.436 123 R N 4.696 125.238 120.500 0.070 0.000 2.248 123 R HA 0.137 4.477 4.340 -0.000 0.000 0.337 123 R C -0.045 176.158 176.300 -0.161 0.000 1.085 123 R CA -0.057 55.936 56.100 -0.178 0.000 0.934 123 R CB 0.178 30.401 30.300 -0.129 0.000 1.034 123 R HN 0.635 nan 8.270 nan 0.000 0.465 124 N N 3.355 121.933 118.700 -0.202 0.000 2.747 124 N HA -0.190 4.549 4.740 -0.000 0.000 0.249 124 N C 0.577 176.063 175.510 -0.040 0.000 1.107 124 N CA 1.385 54.373 53.050 -0.103 0.000 0.707 124 N CB -1.238 37.194 38.487 -0.091 0.000 1.054 124 N HN 1.035 nan 8.380 nan 0.000 0.555 125 G N -2.626 106.159 108.800 -0.026 0.000 2.199 125 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 125 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 125 G C 0.131 175.036 174.900 0.008 0.000 0.982 125 G CA 1.444 46.545 45.100 0.002 0.000 0.632 125 G HN 1.038 nan 8.290 nan 0.000 0.529 126 K N 0.630 121.034 120.400 0.006 0.000 2.182 126 K HA 0.821 5.140 4.320 -0.000 0.000 0.262 126 K C -2.542 174.086 176.600 0.047 0.000 0.957 126 K CA -1.527 54.773 56.287 0.020 0.000 0.842 126 K CB 0.931 33.440 32.500 0.014 0.000 1.099 126 K HN 0.135 nan 8.250 nan 0.000 0.438 127 P HA 0.195 nan 4.420 nan 0.000 0.265 127 P C -0.832 176.527 177.300 0.099 0.000 1.193 127 P CA -0.288 62.859 63.100 0.078 0.000 0.765 127 P CB 0.837 32.568 31.700 0.053 0.000 0.823 128 V N 2.639 122.643 119.914 0.151 0.000 2.604 128 V HA 0.528 4.648 4.120 -0.000 0.000 0.305 128 V C 0.876 177.074 176.094 0.172 0.000 1.043 128 V CA -0.217 62.171 62.300 0.147 0.000 0.888 128 V CB 1.808 33.724 31.823 0.155 0.000 0.995 128 V HN 0.688 nan 8.190 nan 0.000 0.429 129 T N -1.916 112.716 114.554 0.129 0.000 3.130 129 T HA 0.073 4.423 4.350 -0.000 0.000 0.288 129 T C 0.438 175.202 174.700 0.107 0.000 0.936 129 T CA 0.162 62.345 62.100 0.137 0.000 0.897 129 T CB 0.067 68.999 68.868 0.106 0.000 1.178 129 T HN 0.585 nan 8.240 nan 0.000 0.543 130 T N 2.074 116.678 114.554 0.082 0.000 2.769 130 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 130 T C 1.632 176.364 174.700 0.052 0.000 0.931 130 T CA 0.342 62.478 62.100 0.061 0.000 1.139 130 T CB 0.346 69.244 68.868 0.051 0.000 0.881 130 T HN 0.920 nan 8.240 nan 0.000 0.532 131 G N 2.335 111.168 108.800 0.055 0.000 2.212 131 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.266 131 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.266 131 G C 0.422 175.365 174.900 0.072 0.000 0.978 131 G CA 0.183 45.312 45.100 0.048 0.000 0.632 131 G HN 1.432 nan 8.290 nan 0.000 0.537 132 V N -0.262 119.718 119.914 0.109 0.000 3.139 132 V HA 0.703 4.822 4.120 -0.000 0.000 0.307 132 V C 0.471 176.687 176.094 0.202 0.000 1.095 132 V CA 0.719 63.135 62.300 0.195 0.000 1.160 132 V CB 1.446 33.469 31.823 0.334 0.000 1.003 132 V HN 1.979 nan 8.190 nan 0.000 0.489 133 S N 2.037 117.899 115.700 0.270 0.000 2.671 133 S HA 0.825 5.295 4.470 -0.000 0.000 0.277 133 S C -0.884 173.830 174.600 0.189 0.000 1.165 133 S CA -0.268 58.061 58.200 0.214 0.000 0.822 133 S CB 2.203 65.516 63.200 0.187 0.000 1.150 133 S HN 1.434 nan 8.310 nan 0.000 0.479 134 E N -0.552 119.679 120.200 0.051 0.000 2.454 134 E HA 0.623 4.973 4.350 -0.000 0.000 0.279 134 E C -1.097 175.463 176.600 -0.067 0.000 1.029 134 E CA -1.064 55.202 56.400 -0.223 0.000 0.831 134 E CB 1.274 30.536 29.700 -0.730 0.000 1.405 134 E HN 0.822 nan 8.360 nan 0.000 0.463 135 T N -1.968 112.515 114.554 -0.118 0.000 2.937 135 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 135 T C 0.885 175.465 174.700 -0.199 0.000 1.012 135 T CA -0.221 61.861 62.100 -0.032 0.000 0.997 135 T CB 1.153 70.105 68.868 0.139 0.000 1.136 135 T HN 0.688 nan 8.240 nan 0.000 0.551 136 V N -1.398 118.399 119.914 -0.194 0.000 3.698 136 V HA 0.522 4.642 4.120 -0.000 0.000 0.280 136 V C -0.016 175.966 176.094 -0.186 0.000 0.995 136 V CA -1.029 61.129 62.300 -0.237 0.000 1.000 136 V CB -0.616 31.082 31.823 -0.207 0.000 1.248 136 V HN 0.735 nan 8.190 nan 0.000 0.429 137 F N 1.459 121.487 119.950 0.130 0.000 2.444 137 F HA 0.567 5.094 4.527 0.000 0.000 0.360 137 F C 0.371 176.336 175.800 0.275 0.000 1.106 137 F CA -0.205 57.908 58.000 0.188 0.000 1.170 137 F CB 0.238 39.238 39.000 0.001 0.000 1.113 137 F HN 0.265 nan 8.300 nan 0.000 0.521 138 L N 5.843 127.292 121.223 0.378 0.000 2.379 138 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 138 L C -2.150 174.830 176.870 0.183 0.000 1.084 138 L CA -2.159 52.842 54.840 0.267 0.000 0.802 138 L CB 1.124 43.347 42.059 0.273 0.000 1.175 138 L HN 0.321 nan 8.230 nan 0.000 0.448 139 P HA 0.378 nan 4.420 nan 0.000 0.281 139 P C -1.312 175.920 177.300 -0.114 0.000 1.249 139 P CA -0.581 62.451 63.100 -0.114 0.000 0.810 139 P CB 1.261 32.911 31.700 -0.083 0.000 1.008 140 R N 0.568 120.943 120.500 -0.208 0.000 2.837 140 R HA 0.268 4.608 4.340 -0.000 0.000 0.271 140 R C 1.203 177.383 176.300 -0.200 0.000 0.993 140 R CA -0.727 55.279 56.100 -0.158 0.000 0.931 140 R CB 1.473 31.674 30.300 -0.166 0.000 1.206 140 R HN 0.397 nan 8.270 nan 0.000 0.474 141 E N 0.927 121.013 120.200 -0.190 0.000 2.209 141 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 141 E C 0.364 176.638 176.600 -0.543 0.000 0.993 141 E CA 1.616 57.855 56.400 -0.269 0.000 0.819 141 E CB 0.071 29.665 29.700 -0.177 0.000 0.745 141 E HN 0.551 nan 8.360 nan 0.000 0.477 142 D N -1.257 118.883 120.400 -0.433 0.000 2.339 142 D HA -0.095 4.545 4.640 -0.000 0.000 0.217 142 D C 0.145 176.176 176.300 -0.448 0.000 1.050 142 D CA 0.176 53.900 54.000 -0.461 0.000 0.856 142 D CB -0.028 40.636 40.800 -0.226 0.000 0.922 142 D HN 0.154 nan 8.370 nan 0.000 0.518 143 H N -1.638 117.297 119.070 -0.225 0.000 3.636 143 H HA -0.140 4.415 4.556 -0.001 0.000 0.179 143 H C 0.442 175.466 175.328 -0.507 0.000 0.968 143 H CA 0.558 56.407 56.048 -0.332 0.000 1.220 143 H CB -2.015 27.613 29.762 -0.223 0.000 1.023 143 H HN 0.273 nan 8.280 nan 0.000 0.366 144 L N -0.452 120.575 121.223 -0.327 0.000 2.506 144 L HA 0.332 4.672 4.340 -0.000 0.000 0.199 144 L C 0.784 177.235 176.870 -0.698 0.000 1.178 144 L CA 0.191 54.801 54.840 -0.384 0.000 0.868 144 L CB 0.134 42.067 42.059 -0.209 0.000 1.451 144 L HN -0.129 nan 8.230 nan 0.000 0.526 145 F N -1.372 118.247 119.950 -0.552 0.000 2.593 145 F HA 0.574 5.100 4.527 -0.001 0.000 0.320 145 F C -0.155 175.395 175.800 -0.418 0.000 1.060 145 F CA -0.727 56.928 58.000 -0.575 0.000 0.940 145 F CB 1.781 40.240 39.000 -0.902 0.000 1.268 145 F HN 0.152 nan 8.300 nan 0.000 0.475 146 R N 1.094 121.664 120.500 0.116 0.000 2.740 146 R HA 0.694 5.033 4.340 -0.000 0.000 0.282 146 R C -1.355 175.102 176.300 0.262 0.000 0.969 146 R CA -1.095 55.121 56.100 0.194 0.000 0.918 146 R CB 2.423 32.900 30.300 0.295 0.000 1.175 146 R HN 0.553 nan 8.270 nan 0.000 0.464 147 K N 1.996 122.461 120.400 0.109 0.000 2.542 147 K HA 0.403 4.723 4.320 -0.000 0.000 0.259 147 K C -1.695 174.807 176.600 -0.164 0.000 0.932 147 K CA -0.569 55.729 56.287 0.018 0.000 0.820 147 K CB 1.314 33.791 32.500 -0.038 0.000 1.345 147 K HN 0.334 nan 8.250 nan 0.000 0.432 148 F N 2.144 122.079 119.950 -0.025 0.000 2.482 148 F HA 0.391 4.918 4.527 0.000 0.000 0.331 148 F C -0.078 175.437 175.800 -0.475 0.000 1.115 148 F CA -0.490 57.398 58.000 -0.186 0.000 0.955 148 F CB 1.540 40.392 39.000 -0.246 0.000 1.136 148 F HN 0.507 nan 8.300 nan 0.000 0.452 149 H N 1.554 120.430 119.070 -0.325 0.000 2.569 149 H HA 0.587 5.143 4.556 -0.001 0.000 0.357 149 H C -1.422 173.831 175.328 -0.125 0.000 1.153 149 H CA -0.757 55.151 56.048 -0.234 0.000 1.193 149 H CB 1.529 31.122 29.762 -0.281 0.000 1.602 149 H HN 0.418 nan 8.280 nan 0.000 0.523 150 Y N 1.361 121.995 120.300 0.557 0.000 2.442 150 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 150 Y C -1.159 174.864 175.900 0.206 0.000 0.976 150 Y CA -1.037 57.275 58.100 0.353 0.000 1.040 150 Y CB 1.782 40.337 38.460 0.158 0.000 1.228 150 Y HN 0.372 nan 8.280 nan 0.000 0.451 151 L N 6.080 127.226 121.223 -0.129 0.000 2.471 151 L HA 0.678 5.018 4.340 -0.000 0.000 0.263 151 L C -3.081 173.591 176.870 -0.331 0.000 0.985 151 L CA -2.613 51.896 54.840 -0.551 0.000 0.868 151 L CB 1.480 42.538 42.059 -1.669 0.000 1.203 151 L HN 0.244 nan 8.230 nan 0.000 0.429 152 P HA 0.415 nan 4.420 nan 0.000 0.271 152 P C -1.346 175.997 177.300 0.072 0.000 1.216 152 P CA 0.240 63.337 63.100 -0.006 0.000 0.776 152 P CB 0.483 32.173 31.700 -0.017 0.000 0.881 153 F N 1.140 120.959 119.950 -0.218 0.000 2.713 153 F HA 0.598 5.125 4.527 -0.000 0.000 0.311 153 F C -2.423 173.318 175.800 -0.099 0.000 1.141 153 F CA -1.791 56.103 58.000 -0.176 0.000 0.939 153 F CB 0.403 39.212 39.000 -0.317 0.000 1.325 153 F HN -0.021 nan 8.300 nan 0.000 0.453 154 L N 3.813 124.920 121.223 -0.193 0.000 2.265 154 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 154 L C -2.433 174.298 176.870 -0.231 0.000 1.033 154 L CA -2.189 52.476 54.840 -0.291 0.000 0.814 154 L CB 1.016 43.013 42.059 -0.104 0.000 1.203 154 L HN 0.404 nan 8.230 nan 0.000 0.423 155 P HA 0.150 nan 4.420 nan 0.000 0.269 155 P C -0.811 176.455 177.300 -0.058 0.000 1.252 155 P CA 0.039 63.084 63.100 -0.092 0.000 0.780 155 P CB 0.857 32.455 31.700 -0.170 0.000 0.829 156 S N 1.829 117.592 115.700 0.106 0.000 2.638 156 S HA 0.426 4.895 4.470 -0.000 0.000 0.302 156 S C 1.145 175.767 174.600 0.037 0.000 1.096 156 S CA -0.292 57.918 58.200 0.016 0.000 0.953 156 S CB 1.478 64.716 63.200 0.063 0.000 1.107 156 S HN 0.328 nan 8.310 nan 0.000 0.503 157 T N 0.682 115.234 114.554 -0.005 0.000 3.035 157 T HA 0.140 4.490 4.350 -0.000 0.000 0.259 157 T C 1.798 176.545 174.700 0.078 0.000 1.078 157 T CA 1.728 63.861 62.100 0.056 0.000 1.132 157 T CB -0.638 68.255 68.868 0.041 0.000 0.900 157 T HN 0.793 nan 8.240 nan 0.000 0.480 158 E N 1.089 121.320 120.200 0.052 0.000 2.112 158 E HA 0.062 4.411 4.350 -0.000 0.000 0.190 158 E C 0.841 177.461 176.600 0.034 0.000 0.979 158 E CA 0.613 57.036 56.400 0.038 0.000 0.814 158 E CB -0.498 29.215 29.700 0.022 0.000 0.762 158 E HN 0.583 nan 8.360 nan 0.000 0.460 159 D N -0.017 120.412 120.400 0.050 0.000 2.425 159 D HA 0.354 4.994 4.640 -0.000 0.000 0.247 159 D C -0.655 175.637 176.300 -0.013 0.000 1.147 159 D CA 0.117 54.105 54.000 -0.020 0.000 0.879 159 D CB 1.619 42.446 40.800 0.045 0.000 1.179 159 D HN 0.144 nan 8.370 nan 0.000 0.456 160 V N 2.945 122.750 119.914 -0.180 0.000 2.823 160 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 160 V C -1.142 174.738 176.094 -0.356 0.000 1.072 160 V CA -0.626 61.632 62.300 -0.070 0.000 0.937 160 V CB 1.710 33.594 31.823 0.101 0.000 1.013 160 V HN 0.407 nan 8.190 nan 0.000 0.430 161 Y N 1.545 121.836 120.300 -0.015 0.000 2.536 161 Y HA 0.654 5.203 4.550 -0.001 0.000 0.347 161 Y C -0.236 175.535 175.900 -0.215 0.000 1.000 161 Y CA -0.929 57.139 58.100 -0.053 0.000 1.051 161 Y CB 2.121 40.595 38.460 0.025 0.000 1.259 161 Y HN 0.514 nan 8.280 nan 0.000 0.468 162 D N 0.707 121.182 120.400 0.124 0.000 2.819 162 D HA 0.259 4.899 4.640 -0.000 0.000 0.232 162 D C -1.526 174.885 176.300 0.185 0.000 1.160 162 D CA -0.324 53.722 54.000 0.076 0.000 0.858 162 D CB 2.777 43.573 40.800 -0.006 0.000 1.610 162 D HN 0.538 nan 8.370 nan 0.000 0.481 163 c N 2.529 121.165 118.600 0.059 0.000 2.264 163 c HA 0.447 5.017 4.570 -0.000 0.000 0.324 163 c C 0.201 174.154 174.090 -0.228 0.000 1.267 163 c CA -0.603 55.600 56.329 -0.210 0.000 1.618 163 c CB -0.262 42.022 42.510 -0.377 0.000 2.278 163 c HN 0.503 nan 8.230 nan 0.000 0.499 164 R N 5.045 125.383 120.500 -0.270 0.000 2.207 164 R HA 0.652 4.992 4.340 -0.000 0.000 0.334 164 R C -1.434 174.685 176.300 -0.302 0.000 1.013 164 R CA -0.202 55.766 56.100 -0.219 0.000 0.858 164 R CB 0.859 31.066 30.300 -0.155 0.000 1.094 164 R HN 0.681 nan 8.270 nan 0.000 0.457 165 V N 4.751 124.507 119.914 -0.264 0.000 2.483 165 V HA 0.336 4.456 4.120 -0.000 0.000 0.297 165 V C -0.529 175.427 176.094 -0.230 0.000 1.027 165 V CA -0.776 61.342 62.300 -0.303 0.000 0.855 165 V CB 1.756 33.370 31.823 -0.348 0.000 0.995 165 V HN 0.815 nan 8.190 nan 0.000 0.424 166 E N 3.531 123.593 120.200 -0.230 0.000 2.227 166 E HA 0.649 4.999 4.350 -0.000 0.000 0.268 166 E C -1.173 175.314 176.600 -0.188 0.000 0.907 166 E CA -0.745 55.544 56.400 -0.185 0.000 0.786 166 E CB 2.661 32.254 29.700 -0.179 0.000 1.191 166 E HN 0.750 nan 8.360 nan 0.000 0.411 167 H N 1.804 120.703 119.070 -0.284 0.000 3.094 167 H HA 0.019 4.574 4.556 -0.001 0.000 0.346 167 H C -0.236 174.992 175.328 -0.167 0.000 1.238 167 H CA -0.596 55.260 56.048 -0.321 0.000 1.209 167 H CB 0.758 30.366 29.762 -0.258 0.000 1.911 167 H HN 0.700 nan 8.280 nan 0.000 0.540 168 W N 2.534 123.479 121.300 -0.591 0.000 2.359 168 W HA -0.083 4.577 4.660 -0.000 0.000 0.275 168 W C 1.745 178.190 176.519 -0.125 0.000 1.217 168 W CA 1.653 58.802 57.345 -0.326 0.000 1.196 168 W CB -0.885 28.369 29.460 -0.343 0.000 1.129 168 W HN 0.752 nan 8.180 nan 0.000 0.566 169 G N -0.488 108.461 108.800 0.250 0.000 2.985 169 G HA2 0.197 4.157 3.960 -0.000 0.000 0.209 169 G HA3 0.197 4.157 3.960 -0.000 0.000 0.209 169 G C 0.396 175.393 174.900 0.162 0.000 1.165 169 G CA -0.223 45.038 45.100 0.270 0.000 0.776 169 G HN -0.027 nan 8.290 nan 0.000 0.541 170 L N 0.339 121.637 121.223 0.126 0.000 2.325 170 L HA 0.374 4.713 4.340 -0.000 0.000 0.278 170 L C 0.245 177.139 176.870 0.040 0.000 1.023 170 L CA -0.874 54.000 54.840 0.055 0.000 0.811 170 L CB 1.958 44.028 42.059 0.018 0.000 1.249 170 L HN -0.061 nan 8.230 nan 0.000 0.431 171 D N 1.128 121.543 120.400 0.025 0.000 2.323 171 D HA -0.011 4.628 4.640 -0.000 0.000 0.209 171 D C 0.254 176.559 176.300 0.008 0.000 0.973 171 D CA 0.789 54.801 54.000 0.020 0.000 0.874 171 D CB 0.643 41.453 40.800 0.016 0.000 0.930 171 D HN 0.659 nan 8.370 nan 0.000 0.521 172 E N -0.086 120.112 120.200 -0.004 0.000 2.388 172 E HA 0.387 4.737 4.350 -0.000 0.000 0.280 172 E C -3.087 173.494 176.600 -0.032 0.000 1.019 172 E CA -1.821 54.570 56.400 -0.015 0.000 0.806 172 E CB 1.118 30.812 29.700 -0.011 0.000 1.246 172 E HN -0.326 nan 8.360 nan 0.000 0.443 173 P HA -0.039 nan 4.420 nan 0.000 0.264 173 P C -0.868 176.395 177.300 -0.062 0.000 1.179 173 P CA -0.268 62.792 63.100 -0.066 0.000 0.763 173 P CB 0.231 31.892 31.700 -0.064 0.000 0.806 174 L N 4.491 125.662 121.223 -0.088 0.000 2.272 174 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 174 L C -0.944 175.876 176.870 -0.083 0.000 1.032 174 L CA -0.121 54.671 54.840 -0.080 0.000 0.810 174 L CB 0.173 42.170 42.059 -0.103 0.000 1.205 174 L HN 0.212 nan 8.230 nan 0.000 0.422 175 L N 4.693 125.891 121.223 -0.042 0.000 2.309 175 L HA 0.487 4.827 4.340 -0.000 0.000 0.282 175 L C -0.399 176.478 176.870 0.012 0.000 1.036 175 L CA -0.859 53.970 54.840 -0.019 0.000 0.806 175 L CB 1.606 43.676 42.059 0.018 0.000 1.220 175 L HN 0.577 nan 8.230 nan 0.000 0.429 176 K N 1.729 122.141 120.400 0.021 0.000 2.502 176 K HA 0.361 4.681 4.320 -0.000 0.000 0.254 176 K C -0.793 175.898 176.600 0.152 0.000 0.947 176 K CA -0.533 55.799 56.287 0.075 0.000 0.834 176 K CB 1.042 33.562 32.500 0.033 0.000 1.112 176 K HN 0.417 nan 8.250 nan 0.000 0.427 177 H N 0.972 120.120 119.070 0.131 0.000 2.488 177 H HA 0.589 5.145 4.556 -0.001 0.000 0.347 177 H C -1.356 174.152 175.328 0.300 0.000 1.174 177 H CA -0.044 56.114 56.048 0.183 0.000 1.307 177 H CB 0.811 30.638 29.762 0.108 0.000 1.517 177 H HN 0.659 nan 8.280 nan 0.000 0.554 178 W N 4.824 126.222 121.300 0.164 0.000 3.544 178 W HA 0.235 4.895 4.660 -0.001 0.000 0.326 178 W C -1.813 174.886 176.519 0.300 0.000 1.137 178 W CA -0.381 57.111 57.345 0.245 0.000 1.252 178 W CB 0.947 30.478 29.460 0.119 0.000 1.302 178 W HN 0.710 nan 8.180 nan 0.000 0.467 179 E N 3.640 123.562 120.200 -0.464 0.000 2.410 179 E HA 0.408 4.757 4.350 -0.000 0.000 0.269 179 E C -1.130 174.810 176.600 -1.100 0.000 0.937 179 E CA -1.241 54.831 56.400 -0.547 0.000 0.793 179 E CB 1.913 31.567 29.700 -0.076 0.000 1.314 179 E HN 0.357 nan 8.360 nan 0.000 0.447 180 F N 3.097 122.629 119.950 -0.697 0.000 2.626 180 F HA 0.097 4.624 4.527 -0.000 0.000 0.374 180 F C -0.491 175.167 175.800 -0.236 0.000 1.184 180 F CA 0.134 57.885 58.000 -0.415 0.000 1.339 180 F CB -0.411 38.553 39.000 -0.060 0.000 1.730 180 F HN 0.461 nan 8.300 nan 0.000 0.650 181 D N 0.000 120.069 120.400 -0.551 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.740 54.000 -0.433 0.000 0.868 181 D CB 0.000 40.661 40.800 -0.232 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683