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 3k19_1_E DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.723 177.584 0.232 0.000 1.274 1 A CA 0.000 52.190 52.037 0.256 0.000 0.836 1 A CB 0.000 19.206 19.000 0.344 0.000 0.831 2 E N 3.067 123.364 120.200 0.163 0.000 2.292 2 E HA 0.258 4.607 4.350 -0.000 0.000 0.265 2 E C 0.734 177.425 176.600 0.152 0.000 1.093 2 E CA 0.067 56.560 56.400 0.155 0.000 0.922 2 E CB 0.118 29.884 29.700 0.108 0.000 1.001 2 E HN 0.688 nan 8.360 nan 0.000 0.444 3 I N 2.421 123.103 120.570 0.186 0.000 3.883 3 I HA 0.268 4.438 4.170 -0.000 0.000 0.326 3 I C -0.359 175.888 176.117 0.217 0.000 1.283 3 I CA -0.363 61.041 61.300 0.172 0.000 1.161 3 I CB 0.144 38.246 38.000 0.170 0.000 1.012 3 I HN 0.366 nan 8.210 nan 0.000 0.421 4 Y N 1.685 122.020 120.300 0.058 0.000 2.519 4 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 4 Y C -1.672 174.252 175.900 0.041 0.000 1.089 4 Y CA -1.138 56.985 58.100 0.040 0.000 1.025 4 Y CB 1.525 40.002 38.460 0.028 0.000 1.318 4 Y HN 0.079 nan 8.280 nan 0.000 0.452 5 N N 4.789 123.175 118.700 -0.523 0.000 3.151 5 N HA 0.240 4.980 4.740 -0.000 0.000 0.219 5 N C -2.337 172.934 175.510 -0.399 0.000 1.434 5 N CA -0.420 52.453 53.050 -0.296 0.000 0.767 5 N CB 0.578 39.006 38.487 -0.099 0.000 1.564 5 N HN 0.551 nan 8.380 nan 0.000 0.612 6 K N 1.525 121.672 120.400 -0.421 0.000 2.525 6 K HA 0.350 4.670 4.320 -0.000 0.000 0.254 6 K C -0.880 175.701 176.600 -0.030 0.000 0.934 6 K CA -0.414 55.731 56.287 -0.237 0.000 0.802 6 K CB 1.450 33.757 32.500 -0.321 0.000 1.295 6 K HN 0.384 nan 8.250 nan 0.000 0.433 7 D N 1.023 121.420 120.400 -0.005 0.000 2.835 7 D HA -0.154 4.486 4.640 -0.000 0.000 0.230 7 D C 0.744 177.077 176.300 0.054 0.000 1.130 7 D CA 1.774 55.795 54.000 0.036 0.000 0.738 7 D CB -1.225 39.612 40.800 0.061 0.000 1.090 7 D HN 1.017 nan 8.370 nan 0.000 0.433 8 G N -0.134 108.692 108.800 0.044 0.000 2.168 8 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 8 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 8 G C 0.098 175.050 174.900 0.086 0.000 0.977 8 G CA 0.474 45.609 45.100 0.059 0.000 0.659 8 G HN 0.663 nan 8.290 nan 0.000 0.533 9 N N 0.232 118.999 118.700 0.112 0.000 2.483 9 N HA 0.539 5.279 4.740 -0.000 0.000 0.267 9 N C -0.369 175.272 175.510 0.218 0.000 0.998 9 N CA -0.673 52.476 53.050 0.164 0.000 0.918 9 N CB 0.744 39.342 38.487 0.186 0.000 1.215 9 N HN 0.582 nan 8.380 nan 0.000 0.500 10 K N 1.269 121.781 120.400 0.186 0.000 2.244 10 K HA 0.645 4.965 4.320 -0.000 0.000 0.260 10 K C -1.279 175.456 176.600 0.225 0.000 0.951 10 K CA -0.859 55.552 56.287 0.206 0.000 0.826 10 K CB 1.695 34.267 32.500 0.121 0.000 1.108 10 K HN 0.066 nan 8.250 nan 0.000 0.433 11 V N 2.579 122.657 119.914 0.274 0.000 2.417 11 V HA 0.180 4.299 4.120 -0.000 0.000 0.291 11 V C -0.925 175.306 176.094 0.229 0.000 1.024 11 V CA -0.620 61.803 62.300 0.205 0.000 0.861 11 V CB 1.412 33.286 31.823 0.084 0.000 0.985 11 V HN 0.883 nan 8.190 nan 0.000 0.436 12 D N 4.499 125.055 120.400 0.261 0.000 2.392 12 D HA 0.311 4.951 4.640 -0.000 0.000 0.228 12 D C -0.776 175.763 176.300 0.399 0.000 1.074 12 D CA -0.395 53.776 54.000 0.285 0.000 0.838 12 D CB 1.655 42.592 40.800 0.228 0.000 1.067 12 D HN 0.371 nan 8.370 nan 0.000 0.511 13 L N 6.967 128.412 121.223 0.370 0.000 2.270 13 L HA 0.330 4.670 4.340 -0.000 0.000 0.286 13 L C -1.099 176.038 176.870 0.445 0.000 1.059 13 L CA -0.501 54.577 54.840 0.396 0.000 0.839 13 L CB -0.254 42.011 42.059 0.343 0.000 1.221 13 L HN 0.325 nan 8.230 nan 0.000 0.431 14 Y N 3.117 123.485 120.300 0.113 0.000 2.654 14 Y HA 1.038 5.588 4.550 -0.000 0.000 0.328 14 Y C 0.456 176.017 175.900 -0.566 0.000 1.174 14 Y CA -0.536 57.392 58.100 -0.287 0.000 1.293 14 Y CB 1.092 39.430 38.460 -0.203 0.000 1.464 14 Y HN 0.691 nan 8.280 nan 0.000 0.559 15 G N 0.191 108.476 108.800 -0.858 0.000 2.341 15 G HA2 0.457 4.417 3.960 -0.000 0.000 0.293 15 G HA3 0.457 4.417 3.960 -0.000 0.000 0.293 15 G C -2.196 172.433 174.900 -0.451 0.000 1.298 15 G CA -0.798 43.946 45.100 -0.594 0.000 0.868 15 G HN 1.132 nan 8.290 nan 0.000 0.540 16 K N -1.900 118.444 120.400 -0.094 0.000 2.639 16 K HA 0.720 5.040 4.320 -0.000 0.000 0.279 16 K C -1.106 175.538 176.600 0.073 0.000 0.976 16 K CA -0.537 55.769 56.287 0.031 0.000 0.861 16 K CB 1.530 34.009 32.500 -0.035 0.000 1.436 16 K HN 1.855 nan 8.250 nan 0.000 0.400 17 A N 1.821 124.722 122.820 0.136 0.000 2.267 17 A HA 0.570 4.890 4.320 -0.000 0.000 0.315 17 A C -0.906 176.649 177.584 -0.048 0.000 1.297 17 A CA -0.741 51.320 52.037 0.040 0.000 0.865 17 A CB 0.963 20.022 19.000 0.098 0.000 1.165 17 A HN 0.376 nan 8.150 nan 0.000 0.513 18 V N 3.133 122.897 119.914 -0.250 0.000 2.293 18 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 18 V C 0.960 176.950 176.094 -0.175 0.000 1.021 18 V CA -0.307 61.828 62.300 -0.276 0.000 0.815 18 V CB 1.205 32.660 31.823 -0.612 0.000 1.025 18 V HN 1.026 nan 8.190 nan 0.000 0.448 19 G N 4.730 113.489 108.800 -0.068 0.000 2.358 19 G HA2 0.491 4.451 3.960 -0.000 0.000 0.273 19 G HA3 0.491 4.451 3.960 -0.000 0.000 0.273 19 G C -0.986 173.911 174.900 -0.004 0.000 1.215 19 G CA 0.024 45.111 45.100 -0.022 0.000 0.910 19 G HN 0.494 nan 8.290 nan 0.000 0.467 20 L N 1.964 123.214 121.223 0.045 0.000 2.434 20 L HA 0.754 5.094 4.340 -0.000 0.000 0.260 20 L C -1.072 175.870 176.870 0.121 0.000 0.983 20 L CA -1.115 53.784 54.840 0.097 0.000 0.820 20 L CB 2.462 44.624 42.059 0.172 0.000 1.361 20 L HN 0.692 nan 8.230 nan 0.000 0.410 21 H N 2.171 121.277 119.070 0.061 0.000 2.954 21 H HA 0.620 5.176 4.556 -0.000 0.000 0.361 21 H C -1.766 173.615 175.328 0.088 0.000 1.122 21 H CA -0.363 55.650 56.048 -0.058 0.000 1.217 21 H CB 1.347 30.976 29.762 -0.221 0.000 1.776 21 H HN 0.469 nan 8.280 nan 0.000 0.533 22 Y N 3.753 123.735 120.300 -0.530 0.000 2.360 22 Y HA 0.356 4.906 4.550 -0.000 0.000 0.337 22 Y C -0.860 174.829 175.900 -0.351 0.000 1.039 22 Y CA -1.110 56.856 58.100 -0.222 0.000 1.109 22 Y CB 0.823 39.227 38.460 -0.094 0.000 1.201 22 Y HN 0.501 nan 8.280 nan 0.000 0.458 23 F N 1.719 121.852 119.950 0.306 0.000 2.445 23 F HA 0.583 5.110 4.527 -0.000 0.000 0.348 23 F C -0.002 175.902 175.800 0.174 0.000 1.125 23 F CA -0.312 57.833 58.000 0.242 0.000 0.983 23 F CB 1.525 40.647 39.000 0.204 0.000 1.198 23 F HN 0.256 nan 8.300 nan 0.000 0.436 24 S N 1.715 117.591 115.700 0.293 0.000 2.579 24 S HA 0.464 4.934 4.470 -0.000 0.000 0.272 24 S C -0.978 173.723 174.600 0.169 0.000 1.141 24 S CA -1.368 56.955 58.200 0.205 0.000 0.843 24 S CB 2.184 65.474 63.200 0.149 0.000 1.122 24 S HN 0.549 nan 8.310 nan 0.000 0.468 25 K N 0.682 121.162 120.400 0.134 0.000 2.202 25 K HA 0.645 4.965 4.320 -0.000 0.000 0.264 25 K C 0.793 177.445 176.600 0.087 0.000 1.010 25 K CA -0.051 56.300 56.287 0.107 0.000 0.940 25 K CB -0.143 32.411 32.500 0.090 0.000 0.983 25 K HN 0.985 nan 8.250 nan 0.000 0.475 26 G N 1.735 110.580 108.800 0.076 0.000 2.645 26 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.246 26 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.246 26 G C 0.301 175.235 174.900 0.058 0.000 1.322 26 G CA 0.087 45.223 45.100 0.060 0.000 0.898 26 G HN 0.804 nan 8.290 nan 0.000 0.573 27 N N 1.597 120.322 118.700 0.043 0.000 2.272 27 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 27 N C 2.076 177.606 175.510 0.033 0.000 1.014 27 N CA 2.777 55.847 53.050 0.033 0.000 0.870 27 N CB -0.239 38.259 38.487 0.019 0.000 0.975 27 N HN 2.261 nan 8.380 nan 0.000 0.433 28 G N 0.836 109.661 108.800 0.042 0.000 2.176 28 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.232 28 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.232 28 G C 0.618 175.531 174.900 0.022 0.000 0.986 28 G CA 0.440 45.567 45.100 0.045 0.000 0.643 28 G HN 0.484 nan 8.290 nan 0.000 0.522 29 E N 0.239 120.446 120.200 0.013 0.000 2.268 29 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 29 E C 1.792 178.389 176.600 -0.006 0.000 0.995 29 E CA 1.030 57.427 56.400 -0.004 0.000 0.836 29 E CB -0.197 29.500 29.700 -0.004 0.000 0.763 29 E HN 0.601 nan 8.360 nan 0.000 0.491 30 N N 0.421 119.127 118.700 0.011 0.000 2.236 30 N HA -0.021 4.719 4.740 -0.000 0.000 0.196 30 N C 0.091 175.615 175.510 0.023 0.000 1.114 30 N CA 0.146 53.204 53.050 0.014 0.000 0.859 30 N CB 0.478 38.982 38.487 0.029 0.000 0.982 30 N HN 0.074 nan 8.380 nan 0.000 0.493 31 S N -0.810 114.906 115.700 0.026 0.000 2.686 31 S HA 0.045 4.515 4.470 -0.000 0.000 0.270 31 S C 1.028 175.643 174.600 0.025 0.000 1.194 31 S CA -0.663 57.563 58.200 0.043 0.000 0.990 31 S CB 0.501 63.738 63.200 0.061 0.000 1.029 31 S HN 0.273 nan 8.310 nan 0.000 0.560 32 Y N 0.748 120.982 120.300 -0.111 0.000 2.184 32 Y HA 0.226 4.776 4.550 -0.000 0.000 0.290 32 Y C 2.012 177.795 175.900 -0.196 0.000 1.129 32 Y CA 1.822 59.812 58.100 -0.183 0.000 1.144 32 Y CB -0.799 37.471 38.460 -0.317 0.000 0.995 32 Y HN 0.734 nan 8.280 nan 0.000 0.513 33 G N -1.042 107.590 108.800 -0.281 0.000 3.079 33 G HA2 0.450 4.410 3.960 -0.000 0.000 0.233 33 G HA3 0.450 4.410 3.960 -0.000 0.000 0.233 33 G C 0.445 175.437 174.900 0.154 0.000 1.062 33 G CA 0.319 45.279 45.100 -0.233 0.000 0.809 33 G HN 0.910 nan 8.290 nan 0.000 0.535 34 G N -0.144 108.717 108.800 0.101 0.000 2.526 34 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.250 34 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.250 34 G C -1.070 173.933 174.900 0.172 0.000 1.289 34 G CA -0.152 45.017 45.100 0.115 0.000 0.947 34 G HN 0.756 nan 8.290 nan 0.000 0.517 35 N N 0.197 118.940 118.700 0.072 0.000 2.455 35 N HA 0.611 5.350 4.740 -0.000 0.000 0.285 35 N C -0.076 175.348 175.510 -0.143 0.000 1.080 35 N CA 0.878 53.939 53.050 0.019 0.000 0.932 35 N CB 1.645 40.163 38.487 0.052 0.000 1.610 35 N HN 2.559 nan 8.380 nan 0.000 0.493 36 G N 2.018 110.579 108.800 -0.398 0.000 2.353 36 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.615 36 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.615 36 G C -1.329 173.063 174.900 -0.847 0.000 1.280 36 G CA -0.795 43.948 45.100 -0.595 0.000 1.000 36 G HN 0.644 nan 8.290 nan 0.000 0.516 37 D N -0.072 120.034 120.400 -0.491 0.000 2.533 37 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 37 D C 1.246 177.378 176.300 -0.280 0.000 1.137 37 D CA 0.398 54.244 54.000 -0.256 0.000 0.867 37 D CB 0.351 41.121 40.800 -0.051 0.000 1.170 37 D HN 0.330 nan 8.370 nan 0.000 0.474 38 M N 2.406 121.868 119.600 -0.230 0.000 2.625 38 M HA 0.073 4.553 4.480 -0.000 0.000 0.396 38 M C -0.152 176.159 176.300 0.018 0.000 1.174 38 M CA -0.310 54.850 55.300 -0.234 0.000 0.898 38 M CB -0.225 32.042 32.600 -0.555 0.000 1.450 38 M HN 0.211 nan 8.290 nan 0.000 0.522 39 T N 2.532 117.111 114.554 0.041 0.000 2.946 39 T HA 0.227 4.577 4.350 -0.000 0.000 0.311 39 T C -0.409 174.405 174.700 0.190 0.000 1.063 39 T CA 0.693 62.845 62.100 0.087 0.000 1.139 39 T CB 0.099 68.990 68.868 0.039 0.000 0.994 39 T HN 0.433 nan 8.240 nan 0.000 0.547 40 Y N -0.833 119.482 120.300 0.025 0.000 2.713 40 Y HA 0.716 5.265 4.550 -0.000 0.000 0.335 40 Y C -1.138 174.812 175.900 0.083 0.000 1.222 40 Y CA -1.773 56.355 58.100 0.047 0.000 1.061 40 Y CB 0.687 39.156 38.460 0.016 0.000 1.314 40 Y HN 0.784 nan 8.280 nan 0.000 0.453 41 A N 1.944 124.879 122.820 0.191 0.000 2.479 41 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 41 A C -1.282 176.473 177.584 0.284 0.000 1.121 41 A CA -1.204 50.904 52.037 0.118 0.000 0.743 41 A CB 1.919 21.002 19.000 0.138 0.000 1.323 41 A HN 0.668 nan 8.150 nan 0.000 0.415 42 R N -0.506 120.104 120.500 0.184 0.000 2.807 42 R HA 0.793 5.133 4.340 -0.000 0.000 0.276 42 R C -1.892 174.458 176.300 0.084 0.000 0.979 42 R CA -0.705 55.480 56.100 0.143 0.000 0.928 42 R CB 1.707 32.048 30.300 0.068 0.000 1.191 42 R HN 0.669 nan 8.270 nan 0.000 0.471 43 L N -0.644 120.575 121.223 -0.007 0.000 2.466 43 L HA 0.814 5.154 4.340 -0.000 0.000 0.258 43 L C -0.745 175.834 176.870 -0.486 0.000 0.973 43 L CA -0.041 54.736 54.840 -0.105 0.000 0.826 43 L CB 2.485 44.681 42.059 0.229 0.000 1.372 43 L HN 0.800 nan 8.230 nan 0.000 0.409 44 G N 1.824 110.267 108.800 -0.594 0.000 2.349 44 G HA2 0.554 4.514 3.960 -0.000 0.000 0.294 44 G HA3 0.554 4.514 3.960 -0.000 0.000 0.294 44 G C -2.154 172.554 174.900 -0.319 0.000 1.380 44 G CA -0.115 44.568 45.100 -0.695 0.000 0.811 44 G HN 1.070 nan 8.290 nan 0.000 0.519 45 F N -0.777 119.240 119.950 0.111 0.000 2.588 45 F HA 0.781 5.307 4.527 -0.000 0.000 0.314 45 F C -0.820 175.184 175.800 0.340 0.000 1.134 45 F CA -1.725 56.449 58.000 0.290 0.000 0.961 45 F CB 1.538 40.676 39.000 0.231 0.000 1.239 45 F HN 0.384 nan 8.300 nan 0.000 0.448 46 K N 3.021 123.759 120.400 0.563 0.000 2.263 46 K HA 0.652 4.972 4.320 -0.000 0.000 0.272 46 K C -0.054 176.776 176.600 0.383 0.000 1.033 46 K CA -0.752 55.752 56.287 0.361 0.000 0.884 46 K CB 1.868 34.472 32.500 0.175 0.000 1.107 46 K HN 0.986 nan 8.250 nan 0.000 0.460 47 G N 2.256 111.294 108.800 0.397 0.000 2.372 47 G HA2 0.327 4.287 3.960 -0.000 0.000 0.323 47 G HA3 0.327 4.287 3.960 -0.000 0.000 0.323 47 G C -1.196 173.859 174.900 0.258 0.000 1.152 47 G CA -0.315 44.954 45.100 0.283 0.000 0.906 47 G HN 0.625 nan 8.290 nan 0.000 0.460 48 E N 0.775 121.100 120.200 0.209 0.000 2.274 48 E HA 0.490 4.840 4.350 -0.000 0.000 0.269 48 E C -1.442 175.259 176.600 0.168 0.000 0.891 48 E CA -0.612 55.912 56.400 0.208 0.000 0.784 48 E CB 2.148 31.949 29.700 0.167 0.000 1.225 48 E HN 0.393 nan 8.360 nan 0.000 0.412 49 T N 3.335 117.990 114.554 0.168 0.000 2.848 49 T HA 0.265 4.615 4.350 -0.000 0.000 0.285 49 T C -1.044 173.734 174.700 0.129 0.000 0.995 49 T CA -0.542 61.638 62.100 0.134 0.000 0.970 49 T CB 1.284 70.220 68.868 0.114 0.000 0.976 49 T HN 0.451 nan 8.240 nan 0.000 0.441 50 Q N 5.023 124.888 119.800 0.108 0.000 2.389 50 Q HA 0.314 4.653 4.340 -0.000 0.000 0.244 50 Q C 1.121 177.175 176.000 0.090 0.000 1.056 50 Q CA -0.290 55.574 55.803 0.102 0.000 0.908 50 Q CB 0.981 29.770 28.738 0.086 0.000 1.273 50 Q HN 0.735 nan 8.270 nan 0.000 0.471 51 I N 1.460 122.086 120.570 0.094 0.000 2.493 51 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 51 I C 0.681 176.840 176.117 0.071 0.000 1.160 51 I CA 1.025 62.369 61.300 0.074 0.000 1.445 51 I CB -0.301 37.739 38.000 0.066 0.000 1.086 51 I HN 0.691 nan 8.210 nan 0.000 0.433 52 N N -2.836 115.916 118.700 0.087 0.000 3.505 52 N HA 0.052 4.792 4.740 -0.000 0.000 0.349 52 N C 0.240 175.808 175.510 0.097 0.000 1.491 52 N CA -0.124 52.977 53.050 0.084 0.000 0.859 52 N CB 0.205 38.742 38.487 0.083 0.000 2.068 52 N HN -0.319 nan 8.380 nan 0.000 0.500 53 S N -0.902 114.855 115.700 0.096 0.000 2.382 53 S HA -0.048 4.421 4.470 -0.000 0.000 0.228 53 S C 0.190 174.854 174.600 0.107 0.000 1.027 53 S CA 1.555 59.808 58.200 0.088 0.000 0.991 53 S CB -0.509 62.736 63.200 0.075 0.000 0.823 53 S HN 0.570 nan 8.310 nan 0.000 0.469 54 D N -0.384 120.114 120.400 0.163 0.000 2.423 54 D HA 0.199 4.839 4.640 -0.000 0.000 0.212 54 D C -0.062 176.428 176.300 0.317 0.000 1.060 54 D CA 0.044 54.164 54.000 0.201 0.000 0.872 54 D CB 0.124 41.058 40.800 0.223 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.282 122.676 121.223 0.286 0.000 2.282 55 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 55 L C -0.537 176.446 176.870 0.188 0.000 1.033 55 L CA 0.209 55.200 54.840 0.251 0.000 0.807 55 L CB 1.742 43.878 42.059 0.128 0.000 1.209 55 L HN -0.293 nan 8.230 nan 0.000 0.423 56 T N 3.803 118.486 114.554 0.216 0.000 2.841 56 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 56 T C -0.047 174.820 174.700 0.278 0.000 0.991 56 T CA -0.535 61.698 62.100 0.222 0.000 0.966 56 T CB 1.415 70.412 68.868 0.216 0.000 0.962 56 T HN 0.761 nan 8.240 nan 0.000 0.438 57 G N 2.356 111.291 108.800 0.226 0.000 2.371 57 G HA2 0.684 4.644 3.960 -0.000 0.000 0.326 57 G HA3 0.684 4.644 3.960 -0.000 0.000 0.326 57 G C -1.323 173.743 174.900 0.276 0.000 1.127 57 G CA -0.656 44.553 45.100 0.182 0.000 0.885 57 G HN 0.721 nan 8.290 nan 0.000 0.477 58 Y N -0.757 119.631 120.300 0.147 0.000 2.597 58 Y HA 0.823 5.373 4.550 -0.000 0.000 0.340 58 Y C -0.018 175.980 175.900 0.163 0.000 1.097 58 Y CA -1.397 56.795 58.100 0.153 0.000 1.037 58 Y CB 1.493 40.050 38.460 0.161 0.000 1.305 58 Y HN 0.862 nan 8.280 nan 0.000 0.463 59 G N 0.906 109.868 108.800 0.270 0.000 2.690 59 G HA2 0.556 4.516 3.960 -0.000 0.000 0.293 59 G HA3 0.556 4.516 3.960 -0.000 0.000 0.293 59 G C -2.432 172.536 174.900 0.113 0.000 1.399 59 G CA -0.982 44.207 45.100 0.148 0.000 0.890 59 G HN 0.853 nan 8.290 nan 0.000 0.485 60 Q N -0.527 119.111 119.800 -0.270 0.000 2.391 60 Q HA 0.553 4.893 4.340 -0.000 0.000 0.279 60 Q C -2.348 173.314 176.000 -0.563 0.000 1.028 60 Q CA -0.947 54.588 55.803 -0.446 0.000 0.836 60 Q CB 2.968 31.392 28.738 -0.522 0.000 1.414 60 Q HN 0.672 nan 8.270 nan 0.000 0.397 61 W N 3.151 123.885 121.300 -0.943 0.000 3.259 61 W HA 0.516 5.176 4.660 -0.000 0.000 0.331 61 W C -1.964 174.288 176.519 -0.444 0.000 1.144 61 W CA -0.262 56.668 57.345 -0.692 0.000 1.227 61 W CB 1.522 30.494 29.460 -0.814 0.000 1.371 61 W HN 0.660 nan 8.180 nan 0.000 0.491 62 E N 5.536 125.140 120.200 -0.994 0.000 2.274 62 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 62 E C -2.191 173.848 176.600 -0.936 0.000 0.891 62 E CA -0.725 55.149 56.400 -0.877 0.000 0.784 62 E CB 1.742 31.254 29.700 -0.313 0.000 1.225 62 E HN 0.515 nan 8.360 nan 0.000 0.412 63 Y N 3.209 122.837 120.300 -1.120 0.000 2.549 63 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 63 Y C -0.877 174.712 175.900 -0.520 0.000 1.053 63 Y CA -0.843 56.768 58.100 -0.815 0.000 1.105 63 Y CB 1.792 39.744 38.460 -0.846 0.000 1.258 63 Y HN 0.596 nan 8.280 nan 0.000 0.478 64 N N 2.992 121.183 118.700 -0.849 0.000 2.531 64 N HA 0.327 5.067 4.740 -0.000 0.000 0.268 64 N C -2.205 173.057 175.510 -0.414 0.000 1.023 64 N CA -0.340 52.446 53.050 -0.440 0.000 0.896 64 N CB 0.344 38.591 38.487 -0.400 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.902 121.931 119.950 0.132 0.000 2.391 65 F HA 0.357 4.883 4.527 -0.000 0.000 0.359 65 F C 0.787 176.666 175.800 0.132 0.000 1.122 65 F CA -0.678 57.427 58.000 0.175 0.000 1.120 65 F CB 1.094 40.214 39.000 0.199 0.000 1.142 65 F HN 0.221 nan 8.300 nan 0.000 0.483 66 Q N 1.749 121.679 119.800 0.216 0.000 2.373 66 Q HA 0.259 4.599 4.340 -0.000 0.000 0.255 66 Q C 0.934 177.033 176.000 0.165 0.000 0.980 66 Q CA 0.169 56.066 55.803 0.157 0.000 0.882 66 Q CB 1.514 30.284 28.738 0.054 0.000 1.249 66 Q HN 0.953 nan 8.270 nan 0.000 0.438 67 G N 1.321 110.202 108.800 0.135 0.000 3.228 67 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.245 67 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.245 67 G C 0.480 175.412 174.900 0.052 0.000 1.051 67 G CA -0.199 44.956 45.100 0.092 0.000 0.809 67 G HN 0.593 nan 8.290 nan 0.000 0.531 68 N N 0.236 118.958 118.700 0.036 0.000 2.235 68 N HA 0.093 4.832 4.740 -0.000 0.000 0.209 68 N C -0.186 175.324 175.510 -0.001 0.000 1.122 68 N CA -0.510 52.542 53.050 0.003 0.000 0.845 68 N CB -0.034 38.432 38.487 -0.035 0.000 1.004 68 N HN -0.034 nan 8.380 nan 0.000 0.499 69 N N 0.397 119.106 118.700 0.015 0.000 2.476 69 N HA 0.194 4.934 4.740 -0.000 0.000 0.275 69 N C 0.244 175.764 175.510 0.017 0.000 1.190 69 N CA -0.386 52.672 53.050 0.012 0.000 0.977 69 N CB 1.472 39.972 38.487 0.022 0.000 1.200 69 N HN 0.316 nan 8.380 nan 0.000 0.515 70 S N -0.406 115.302 115.700 0.012 0.000 2.652 70 S HA 0.210 4.680 4.470 -0.000 0.000 0.267 70 S C 0.483 175.094 174.600 0.018 0.000 1.201 70 S CA -0.338 57.870 58.200 0.013 0.000 0.996 70 S CB 0.594 63.799 63.200 0.008 0.000 1.054 70 S HN 0.526 nan 8.310 nan 0.000 0.561 71 E N -0.101 120.108 120.200 0.016 0.000 2.419 71 E HA 0.225 4.574 4.350 -0.000 0.000 0.190 71 E C 1.019 177.628 176.600 0.015 0.000 1.040 71 E CA -0.079 56.331 56.400 0.018 0.000 0.900 71 E CB 0.181 29.889 29.700 0.013 0.000 1.054 71 E HN 0.698 nan 8.360 nan 0.000 0.462 72 G N 1.018 109.826 108.800 0.013 0.000 3.137 72 G HA2 0.246 4.206 3.960 -0.000 0.000 0.163 72 G HA3 0.246 4.206 3.960 -0.000 0.000 0.163 72 G C 1.140 176.047 174.900 0.011 0.000 1.602 72 G CA 0.297 45.403 45.100 0.010 0.000 1.067 72 G HN 0.169 nan 8.290 nan 0.000 0.568 73 A N 0.390 123.215 122.820 0.008 0.000 1.933 73 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 73 A C 1.749 179.338 177.584 0.009 0.000 1.175 73 A CA 2.249 54.291 52.037 0.007 0.000 0.628 73 A CB -0.497 18.505 19.000 0.003 0.000 0.814 73 A HN 0.545 nan 8.150 nan 0.000 0.444 74 D N -0.206 120.198 120.400 0.007 0.000 2.352 74 D HA 0.347 4.987 4.640 -0.000 0.000 0.236 74 D C 1.268 177.577 176.300 0.015 0.000 1.148 74 D CA 0.621 54.624 54.000 0.005 0.000 0.844 74 D CB -0.297 40.502 40.800 -0.002 0.000 0.933 74 D HN 0.308 nan 8.370 nan 0.000 0.507 75 A N 0.548 123.383 122.820 0.025 0.000 2.032 75 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 75 A C 2.085 179.703 177.584 0.057 0.000 1.165 75 A CA 1.232 53.294 52.037 0.042 0.000 0.645 75 A CB -0.215 18.812 19.000 0.046 0.000 0.807 75 A HN 0.129 nan 8.150 nan 0.000 0.453 76 Q N -0.479 119.348 119.800 0.045 0.000 2.402 76 Q HA 0.035 4.375 4.340 -0.000 0.000 0.206 76 Q C 0.189 176.201 176.000 0.021 0.000 0.919 76 Q CA 0.406 56.239 55.803 0.051 0.000 0.923 76 Q CB -0.634 28.130 28.738 0.044 0.000 1.048 76 Q HN 0.521 nan 8.270 nan 0.000 0.515 77 T N 1.301 115.857 114.554 0.003 0.000 2.704 77 T HA 0.197 4.547 4.350 -0.000 0.000 0.271 77 T C 1.144 175.820 174.700 -0.040 0.000 1.000 77 T CA 1.214 63.300 62.100 -0.023 0.000 1.216 77 T CB -0.016 68.835 68.868 -0.027 0.000 0.961 77 T HN 0.587 nan 8.240 nan 0.000 0.515 78 G N 4.068 112.826 108.800 -0.071 0.000 2.259 78 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 78 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 78 G C 0.170 174.972 174.900 -0.162 0.000 1.001 78 G CA -0.650 44.383 45.100 -0.111 0.000 0.627 78 G HN 0.624 nan 8.290 nan 0.000 0.501 79 N N 2.015 120.635 118.700 -0.133 0.000 2.492 79 N HA 0.524 5.264 4.740 -0.000 0.000 0.260 79 N C 0.260 175.535 175.510 -0.392 0.000 1.215 79 N CA 0.997 53.897 53.050 -0.251 0.000 0.923 79 N CB 0.835 39.307 38.487 -0.025 0.000 1.092 79 N HN 0.941 nan 8.380 nan 0.000 0.448 80 K N -1.652 118.234 120.400 -0.856 0.000 2.703 80 K HA 0.240 4.560 4.320 -0.000 0.000 0.285 80 K C -1.583 174.404 176.600 -1.022 0.000 1.014 80 K CA -0.810 55.062 56.287 -0.692 0.000 0.858 80 K CB 0.169 32.429 32.500 -0.400 0.000 1.467 80 K HN 0.225 nan 8.250 nan 0.000 0.383 81 T N 2.291 116.572 114.554 -0.455 0.000 2.749 81 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 81 T C 0.944 175.471 174.700 -0.288 0.000 0.936 81 T CA -0.411 61.537 62.100 -0.253 0.000 1.060 81 T CB 0.911 69.859 68.868 0.134 0.000 0.904 81 T HN 0.493 nan 8.240 nan 0.000 0.500 82 R N 2.157 122.445 120.500 -0.355 0.000 2.090 82 R HA 0.300 4.640 4.340 -0.000 0.000 0.219 82 R C 0.188 176.354 176.300 -0.223 0.000 1.100 82 R CA 0.668 56.590 56.100 -0.296 0.000 0.991 82 R CB 0.149 30.274 30.300 -0.292 0.000 0.893 82 R HN 0.446 nan 8.270 nan 0.000 0.443 83 L N -0.722 120.384 121.223 -0.196 0.000 2.388 83 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 83 L C -1.310 175.534 176.870 -0.045 0.000 0.998 83 L CA -1.053 53.751 54.840 -0.061 0.000 0.817 83 L CB 2.461 44.529 42.059 0.014 0.000 1.338 83 L HN -0.011 nan 8.230 nan 0.000 0.414 84 A N 3.158 126.017 122.820 0.066 0.000 2.483 84 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 84 A C -1.254 176.401 177.584 0.118 0.000 1.052 84 A CA -0.398 51.672 52.037 0.055 0.000 0.978 84 A CB 0.250 19.352 19.000 0.171 0.000 1.506 84 A HN 0.627 nan 8.150 nan 0.000 0.388 85 F N -0.461 119.515 119.950 0.043 0.000 2.741 85 F HA 0.962 5.489 4.527 -0.000 0.000 0.313 85 F C -0.353 175.474 175.800 0.046 0.000 1.153 85 F CA -0.775 57.235 58.000 0.017 0.000 0.931 85 F CB 0.996 39.985 39.000 -0.019 0.000 1.335 85 F HN 1.161 nan 8.300 nan 0.000 0.460 86 A N 0.192 123.178 122.820 0.277 0.000 2.539 86 A HA 1.000 5.320 4.320 -0.000 0.000 0.296 86 A C -0.676 176.854 177.584 -0.090 0.000 1.073 86 A CA -0.303 51.770 52.037 0.059 0.000 0.700 86 A CB 1.422 20.445 19.000 0.039 0.000 1.296 86 A HN 2.124 nan 8.150 nan 0.000 0.405 87 G N -0.765 107.690 108.800 -0.575 0.000 2.554 87 G HA2 0.609 4.569 3.960 -0.000 0.000 0.306 87 G HA3 0.609 4.569 3.960 -0.000 0.000 0.306 87 G C -2.025 172.529 174.900 -0.577 0.000 1.320 87 G CA -0.599 44.163 45.100 -0.565 0.000 0.800 87 G HN 0.925 nan 8.290 nan 0.000 0.481 88 L N -0.023 121.210 121.223 0.016 0.000 2.408 88 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 88 L C -0.491 176.652 176.870 0.456 0.000 0.986 88 L CA -0.856 54.137 54.840 0.255 0.000 0.820 88 L CB 2.623 44.796 42.059 0.189 0.000 1.303 88 L HN 0.392 nan 8.230 nan 0.000 0.411 89 K N 2.078 122.745 120.400 0.445 0.000 2.182 89 K HA 0.543 4.863 4.320 -0.000 0.000 0.262 89 K C -1.593 175.215 176.600 0.347 0.000 0.957 89 K CA -0.758 55.727 56.287 0.330 0.000 0.842 89 K CB 2.119 34.746 32.500 0.213 0.000 1.099 89 K HN 0.302 nan 8.250 nan 0.000 0.438 90 Y N 2.337 122.726 120.300 0.147 0.000 2.327 90 Y HA 0.393 4.943 4.550 -0.000 0.000 0.325 90 Y C 0.437 176.404 175.900 0.111 0.000 0.999 90 Y CA -0.451 57.725 58.100 0.126 0.000 1.195 90 Y CB 0.541 39.080 38.460 0.133 0.000 1.132 90 Y HN 0.947 nan 8.280 nan 0.000 0.455 91 A N 3.869 126.575 122.820 -0.189 0.000 5.273 91 A HA -0.351 3.969 4.320 -0.000 0.000 0.350 91 A C 0.960 178.468 177.584 -0.127 0.000 1.652 91 A CA 2.390 54.264 52.037 -0.271 0.000 0.709 91 A CB -1.547 17.097 19.000 -0.593 0.000 1.486 91 A HN 0.730 nan 8.150 nan 0.000 0.411 92 D N -0.906 119.420 120.400 -0.123 0.000 2.462 92 D HA 0.380 5.020 4.640 -0.000 0.000 0.221 92 D C 1.343 177.712 176.300 0.114 0.000 1.173 92 D CA 0.715 54.721 54.000 0.009 0.000 0.831 92 D CB 0.350 41.185 40.800 0.058 0.000 1.001 92 D HN 0.268 nan 8.370 nan 0.000 0.499 93 V N -0.199 119.763 119.914 0.081 0.000 2.649 93 V HA 0.274 4.394 4.120 -0.000 0.000 0.248 93 V C 1.413 177.678 176.094 0.284 0.000 1.054 93 V CA 1.029 63.493 62.300 0.273 0.000 1.073 93 V CB -0.295 31.691 31.823 0.271 0.000 0.699 93 V HN 0.368 nan 8.190 nan 0.000 0.463 94 G N 0.238 109.123 108.800 0.142 0.000 2.353 94 G HA2 0.187 4.146 3.960 -0.000 0.000 0.615 94 G HA3 0.187 4.146 3.960 -0.000 0.000 0.615 94 G C -0.499 174.479 174.900 0.130 0.000 1.280 94 G CA -0.225 44.876 45.100 0.001 0.000 1.000 94 G HN 0.919 nan 8.290 nan 0.000 0.516 95 S N -1.298 114.406 115.700 0.007 0.000 2.599 95 S HA 0.898 5.368 4.470 -0.000 0.000 0.294 95 S C -1.072 173.729 174.600 0.335 0.000 1.094 95 S CA -0.417 57.905 58.200 0.203 0.000 0.931 95 S CB 2.535 65.816 63.200 0.135 0.000 1.093 95 S HN 2.057 nan 8.310 nan 0.000 0.488 96 F N 1.498 121.602 119.950 0.257 0.000 2.588 96 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 96 F C -2.106 173.814 175.800 0.200 0.000 1.134 96 F CA -0.411 57.738 58.000 0.248 0.000 0.961 96 F CB 1.620 40.778 39.000 0.263 0.000 1.239 96 F HN 0.939 nan 8.300 nan 0.000 0.448 97 D N 3.417 123.426 120.400 -0.651 0.000 2.602 97 D HA 0.414 5.053 4.640 -0.000 0.000 0.236 97 D C -2.068 173.913 176.300 -0.532 0.000 1.209 97 D CA -0.552 53.185 54.000 -0.439 0.000 0.831 97 D CB 1.970 42.726 40.800 -0.074 0.000 1.478 97 D HN 0.502 nan 8.370 nan 0.000 0.438 98 Y N 0.026 120.148 120.300 -0.296 0.000 2.524 98 Y HA 0.678 5.227 4.550 -0.000 0.000 0.347 98 Y C 0.186 176.113 175.900 0.044 0.000 1.005 98 Y CA 0.574 58.585 58.100 -0.148 0.000 1.025 98 Y CB 1.950 40.375 38.460 -0.059 0.000 1.275 98 Y HN 1.027 nan 8.280 nan 0.000 0.460 99 G N 3.668 111.975 108.800 -0.820 0.000 2.260 99 G HA2 0.002 3.962 3.960 -0.000 0.000 0.250 99 G HA3 0.002 3.962 3.960 -0.000 0.000 0.250 99 G C -1.671 173.045 174.900 -0.308 0.000 1.340 99 G CA -1.025 43.810 45.100 -0.442 0.000 1.056 99 G HN 0.748 nan 8.290 nan 0.000 0.471 100 R N 1.128 121.582 120.500 -0.076 0.000 2.205 100 R HA 0.533 4.873 4.340 -0.000 0.000 0.342 100 R C -0.466 175.850 176.300 0.026 0.000 1.058 100 R CA -0.363 55.696 56.100 -0.069 0.000 0.904 100 R CB -0.002 30.265 30.300 -0.055 0.000 1.089 100 R HN 0.554 nan 8.270 nan 0.000 0.471 101 N N 2.431 121.070 118.700 -0.102 0.000 2.831 101 N HA 0.214 4.954 4.740 -0.000 0.000 0.276 101 N C -1.486 173.931 175.510 -0.155 0.000 1.416 101 N CA -0.725 52.252 53.050 -0.122 0.000 0.799 101 N CB 0.729 38.973 38.487 -0.406 0.000 1.554 101 N HN 0.273 nan 8.380 nan 0.000 0.541 102 Y N 0.011 120.223 120.300 -0.146 0.000 2.397 102 Y HA 0.331 4.881 4.550 -0.000 0.000 0.335 102 Y C 1.564 177.444 175.900 -0.033 0.000 1.213 102 Y CA 0.268 58.293 58.100 -0.124 0.000 1.391 102 Y CB 0.491 38.871 38.460 -0.133 0.000 1.293 102 Y HN 0.447 nan 8.280 nan 0.000 0.557 103 G N 0.820 109.722 108.800 0.170 0.000 2.467 103 G HA2 0.316 4.275 3.960 -0.000 0.000 0.257 103 G HA3 0.316 4.275 3.960 -0.000 0.000 0.257 103 G C 0.904 175.979 174.900 0.292 0.000 1.227 103 G CA -0.292 44.956 45.100 0.246 0.000 0.835 103 G HN 0.757 nan 8.290 nan 0.000 0.556 104 V N 1.326 121.398 119.914 0.263 0.000 2.324 104 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 104 V C 2.620 178.799 176.094 0.141 0.000 1.060 104 V CA 1.831 64.222 62.300 0.151 0.000 1.042 104 V CB -1.126 30.733 31.823 0.059 0.000 0.650 104 V HN 0.405 nan 8.190 nan 0.000 0.450 105 V N -0.584 119.430 119.914 0.167 0.000 3.186 105 V HA -0.193 3.927 4.120 -0.000 0.000 0.270 105 V C 2.250 178.431 176.094 0.144 0.000 1.149 105 V CA 1.987 64.364 62.300 0.128 0.000 1.160 105 V CB -1.373 30.532 31.823 0.136 0.000 0.758 105 V HN 0.706 nan 8.190 nan 0.000 0.516 106 Y N 1.185 121.540 120.300 0.092 0.000 2.457 106 Y HA -0.113 4.437 4.550 -0.000 0.000 0.292 106 Y C 2.151 178.056 175.900 0.009 0.000 1.125 106 Y CA 1.030 59.177 58.100 0.078 0.000 1.254 106 Y CB -0.093 38.474 38.460 0.179 0.000 1.012 106 Y HN 0.324 nan 8.280 nan 0.000 0.555 107 D N 0.254 120.664 120.400 0.016 0.000 2.172 107 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 107 D C 2.095 178.240 176.300 -0.259 0.000 0.999 107 D CA 1.558 55.505 54.000 -0.088 0.000 0.856 107 D CB -0.298 40.488 40.800 -0.024 0.000 0.934 107 D HN 0.520 nan 8.370 nan 0.000 0.453 108 A N 0.382 123.045 122.820 -0.261 0.000 1.844 108 A HA 0.031 4.351 4.320 -0.000 0.000 0.212 108 A C 2.369 179.719 177.584 -0.390 0.000 1.221 108 A CA 0.290 52.090 52.037 -0.395 0.000 0.607 108 A CB -0.786 18.093 19.000 -0.201 0.000 0.878 108 A HN 0.156 nan 8.150 nan 0.000 0.451 109 L N 0.151 121.205 121.223 -0.282 0.000 2.189 109 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 109 L C 2.657 179.304 176.870 -0.373 0.000 1.097 109 L CA 0.898 55.592 54.840 -0.244 0.000 0.764 109 L CB -0.839 41.149 42.059 -0.119 0.000 0.900 109 L HN 0.531 nan 8.230 nan 0.000 0.436 110 G N -0.915 107.448 108.800 -0.727 0.000 2.475 110 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 110 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 110 G C 1.265 176.140 174.900 -0.042 0.000 1.125 110 G CA 0.505 45.217 45.100 -0.646 0.000 0.755 110 G HN 0.234 nan 8.290 nan 0.000 0.565 111 Y N 1.778 121.992 120.300 -0.144 0.000 2.114 111 Y HA -0.177 4.373 4.550 -0.000 0.000 0.282 111 Y C 3.252 179.221 175.900 0.115 0.000 1.165 111 Y CA 1.522 59.639 58.100 0.027 0.000 1.148 111 Y CB -1.022 37.449 38.460 0.018 0.000 0.972 111 Y HN 0.356 nan 8.280 nan 0.000 0.504 112 T N -3.471 111.210 114.554 0.210 0.000 3.086 112 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 112 T C 0.677 175.433 174.700 0.093 0.000 1.074 112 T CA 0.311 62.509 62.100 0.163 0.000 0.988 112 T CB -0.154 68.788 68.868 0.123 0.000 0.988 112 T HN -0.027 nan 8.240 nan 0.000 0.530 113 D N 1.289 121.721 120.400 0.054 0.000 2.767 113 D HA 0.160 4.800 4.640 -0.000 0.000 0.231 113 D C 0.763 177.070 176.300 0.011 0.000 1.105 113 D CA -0.068 53.965 54.000 0.055 0.000 1.024 113 D CB -0.175 40.684 40.800 0.099 0.000 1.123 113 D HN 0.272 nan 8.370 nan 0.000 0.470 114 M N 0.231 119.822 119.600 -0.015 0.000 2.279 114 M HA 0.132 4.612 4.480 -0.000 0.000 0.299 114 M C 0.551 176.801 176.300 -0.083 0.000 0.970 114 M CA -0.121 55.115 55.300 -0.106 0.000 1.065 114 M CB 0.124 32.588 32.600 -0.226 0.000 1.669 114 M HN 0.074 nan 8.290 nan 0.000 0.582 115 L N 1.753 122.962 121.223 -0.024 0.000 2.492 115 L HA -0.030 4.309 4.340 -0.000 0.000 0.280 115 L C -0.976 175.809 176.870 -0.142 0.000 1.240 115 L CA -0.823 53.998 54.840 -0.032 0.000 0.831 115 L CB -0.477 41.609 42.059 0.044 0.000 1.100 115 L HN -0.053 nan 8.230 nan 0.000 0.505 116 P HA -0.172 nan 4.420 nan 0.000 0.216 116 P C 0.827 177.696 177.300 -0.720 0.000 1.150 116 P CA 1.222 64.019 63.100 -0.506 0.000 0.837 116 P CB 0.383 31.821 31.700 -0.437 0.000 0.786 117 E N -2.911 116.988 120.200 -0.502 0.000 3.203 117 E HA 0.146 4.496 4.350 -0.000 0.000 0.200 117 E C 0.779 177.125 176.600 -0.424 0.000 1.089 117 E CA 0.178 56.255 56.400 -0.538 0.000 1.430 117 E CB -0.410 28.844 29.700 -0.743 0.000 1.328 117 E HN -0.089 nan 8.360 nan 0.000 0.580 118 F N 0.792 120.745 119.950 0.005 0.000 2.415 118 F HA 0.657 5.184 4.527 -0.000 0.000 0.220 118 F C 1.589 177.425 175.800 0.060 0.000 0.876 118 F CA 0.260 58.292 58.000 0.053 0.000 1.067 118 F CB -0.711 38.327 39.000 0.063 0.000 2.152 118 F HN 0.223 nan 8.300 nan 0.000 0.651 119 G N -0.951 108.073 108.800 0.373 0.000 2.796 119 G HA2 0.317 4.276 3.960 -0.000 0.000 0.226 119 G HA3 0.317 4.276 3.960 -0.000 0.000 0.226 119 G C 0.555 175.559 174.900 0.174 0.000 1.381 119 G CA -0.135 45.127 45.100 0.270 0.000 0.867 119 G HN 1.924 nan 8.290 nan 0.000 0.552 120 G N -1.153 107.713 108.800 0.111 0.000 2.305 120 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.287 120 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.287 120 G C 0.641 175.537 174.900 -0.006 0.000 1.036 120 G CA 1.334 46.475 45.100 0.068 0.000 0.887 120 G HN 1.326 nan 8.290 nan 0.000 0.505 121 D N -0.399 119.990 120.400 -0.018 0.000 2.178 121 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 121 D C 2.598 178.655 176.300 -0.406 0.000 0.980 121 D CA 1.884 55.813 54.000 -0.118 0.000 0.842 121 D CB -0.045 40.758 40.800 0.005 0.000 0.948 121 D HN 0.628 nan 8.370 nan 0.000 0.472 122 T N -2.456 111.930 114.554 -0.280 0.000 3.188 122 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 122 T C 0.882 175.455 174.700 -0.213 0.000 1.077 122 T CA -0.226 61.704 62.100 -0.284 0.000 0.967 122 T CB 0.181 69.008 68.868 -0.069 0.000 1.006 122 T HN 0.056 nan 8.240 nan 0.000 0.552 123 A N 1.249 123.939 122.820 -0.217 0.000 3.175 123 A HA 0.578 4.898 4.320 -0.000 0.000 0.289 123 A C -0.491 177.043 177.584 -0.084 0.000 1.429 123 A CA -0.915 51.124 52.037 0.004 0.000 1.155 123 A CB -0.798 18.335 19.000 0.222 0.000 1.169 123 A HN 0.553 nan 8.150 nan 0.000 0.574 124 Y N 0.418 120.738 120.300 0.032 0.000 2.426 124 Y HA 0.233 4.783 4.550 -0.000 0.000 0.344 124 Y C 1.269 177.130 175.900 -0.065 0.000 1.256 124 Y CA 0.436 58.525 58.100 -0.018 0.000 1.451 124 Y CB 0.640 39.092 38.460 -0.014 0.000 1.342 124 Y HN 0.423 nan 8.280 nan 0.000 0.600 125 S N 1.427 117.158 115.700 0.052 0.000 2.601 125 S HA 0.057 4.527 4.470 -0.000 0.000 0.271 125 S C -0.184 174.369 174.600 -0.079 0.000 1.305 125 S CA -0.690 57.466 58.200 -0.073 0.000 1.022 125 S CB 0.316 63.441 63.200 -0.125 0.000 0.940 125 S HN 0.768 nan 8.310 nan 0.000 0.525 126 D N 0.996 121.311 120.400 -0.142 0.000 2.737 126 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 126 D C -0.488 175.686 176.300 -0.209 0.000 1.155 126 D CA 0.926 54.817 54.000 -0.181 0.000 0.667 126 D CB -0.768 39.932 40.800 -0.167 0.000 1.060 126 D HN 0.589 nan 8.370 nan 0.000 0.427 127 D N -0.993 119.324 120.400 -0.139 0.000 3.018 127 D HA 0.279 4.919 4.640 -0.000 0.000 0.331 127 D C 0.776 177.070 176.300 -0.011 0.000 1.334 127 D CA -0.607 53.336 54.000 -0.095 0.000 0.900 127 D CB -0.137 40.724 40.800 0.102 0.000 1.059 127 D HN 0.004 nan 8.370 nan 0.000 0.498 128 F N -0.666 119.178 119.950 -0.177 0.000 2.306 128 F HA -0.390 4.137 4.527 -0.000 0.000 0.519 128 F C 1.113 176.649 175.800 -0.440 0.000 0.600 128 F CA 1.186 58.945 58.000 -0.400 0.000 0.893 128 F CB -1.366 37.450 39.000 -0.306 0.000 3.425 128 F HN 0.133 nan 8.300 nan 0.000 0.200 129 F N -0.061 120.030 119.950 0.235 0.000 2.721 129 F HA 0.278 4.805 4.527 -0.000 0.000 0.301 129 F C 1.665 177.542 175.800 0.128 0.000 1.096 129 F CA 0.653 58.727 58.000 0.123 0.000 1.308 129 F CB -0.055 38.980 39.000 0.060 0.000 1.086 129 F HN 0.175 nan 8.300 nan 0.000 0.587 130 V N -2.650 117.434 119.914 0.284 0.000 3.649 130 V HA 0.623 4.742 4.120 -0.000 0.000 0.275 130 V C 0.787 177.025 176.094 0.241 0.000 1.281 130 V CA 0.830 63.289 62.300 0.264 0.000 1.143 130 V CB -0.579 31.387 31.823 0.238 0.000 0.892 130 V HN 0.138 nan 8.190 nan 0.000 0.441 131 G N -0.283 108.587 108.800 0.118 0.000 2.815 131 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 131 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 131 G C -1.210 173.553 174.900 -0.227 0.000 1.277 131 G CA -1.384 43.679 45.100 -0.062 0.000 0.795 131 G HN 0.179 nan 8.290 nan 0.000 0.528 132 R N -0.137 120.092 120.500 -0.451 0.000 2.401 132 R HA 0.428 4.768 4.340 -0.000 0.000 0.299 132 R C -0.114 176.009 176.300 -0.294 0.000 1.064 132 R CA 0.002 55.792 56.100 -0.516 0.000 1.000 132 R CB 0.793 30.711 30.300 -0.637 0.000 0.973 132 R HN 0.529 nan 8.270 nan 0.000 0.438 133 V N -0.624 119.146 119.914 -0.239 0.000 3.040 133 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 133 V C 0.221 176.209 176.094 -0.177 0.000 1.115 133 V CA -1.153 61.029 62.300 -0.198 0.000 0.998 133 V CB 1.981 33.687 31.823 -0.194 0.000 1.042 133 V HN 0.760 nan 8.190 nan 0.000 0.433 134 G N 0.147 108.851 108.800 -0.161 0.000 2.400 134 G HA2 0.587 4.547 3.960 -0.000 0.000 0.301 134 G HA3 0.587 4.547 3.960 -0.000 0.000 0.301 134 G C 0.771 175.582 174.900 -0.148 0.000 1.154 134 G CA -0.165 44.848 45.100 -0.146 0.000 0.852 134 G HN 2.444 nan 8.290 nan 0.000 0.511 135 G N -0.854 107.810 108.800 -0.227 0.000 2.351 135 G HA2 0.137 4.097 3.960 -0.000 0.000 0.297 135 G HA3 0.137 4.097 3.960 -0.000 0.000 0.297 135 G C 0.039 174.870 174.900 -0.115 0.000 1.054 135 G CA 0.286 45.243 45.100 -0.238 0.000 1.123 135 G HN 1.914 nan 8.290 nan 0.000 0.512 136 V N -2.093 117.679 119.914 -0.237 0.000 2.448 136 V HA 0.934 5.053 4.120 -0.000 0.000 0.295 136 V C 0.390 176.517 176.094 0.054 0.000 1.025 136 V CA -0.786 61.511 62.300 -0.005 0.000 0.859 136 V CB 1.761 33.574 31.823 -0.017 0.000 0.988 136 V HN 1.732 nan 8.190 nan 0.000 0.431 137 A N 3.512 126.526 122.820 0.323 0.000 2.260 137 A HA 0.759 5.079 4.320 -0.000 0.000 0.308 137 A C 0.354 178.070 177.584 0.219 0.000 1.254 137 A CA -0.325 51.895 52.037 0.305 0.000 0.874 137 A CB 0.311 19.619 19.000 0.513 0.000 1.153 137 A HN 0.986 nan 8.150 nan 0.000 0.527 138 T N 2.739 117.268 114.554 -0.042 0.000 2.815 138 T HA 0.412 4.762 4.350 -0.000 0.000 0.289 138 T C -1.013 173.762 174.700 0.125 0.000 1.000 138 T CA -0.074 62.055 62.100 0.048 0.000 0.958 138 T CB 0.491 69.320 68.868 -0.065 0.000 0.944 138 T HN 0.507 nan 8.240 nan 0.000 0.442 139 Y N 3.717 124.129 120.300 0.187 0.000 2.330 139 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 139 Y C -0.085 175.809 175.900 -0.010 0.000 1.036 139 Y CA -1.089 57.128 58.100 0.196 0.000 1.125 139 Y CB 0.797 39.430 38.460 0.289 0.000 1.194 139 Y HN 0.521 nan 8.280 nan 0.000 0.469 140 R N 4.641 124.631 120.500 -0.850 0.000 2.750 140 R HA 0.393 4.733 4.340 -0.000 0.000 0.281 140 R C -1.433 174.174 176.300 -1.156 0.000 0.972 140 R CA -1.121 54.466 56.100 -0.854 0.000 0.912 140 R CB 2.006 32.059 30.300 -0.411 0.000 1.187 140 R HN 0.734 nan 8.270 nan 0.000 0.464 141 N N 0.580 118.623 118.700 -1.095 0.000 2.352 141 N HA 0.222 4.962 4.740 -0.000 0.000 0.291 141 N C -1.522 173.680 175.510 -0.513 0.000 1.040 141 N CA -0.219 52.276 53.050 -0.925 0.000 0.864 141 N CB 2.164 39.839 38.487 -1.353 0.000 1.440 141 N HN 0.393 nan 8.380 nan 0.000 0.483 142 S N 2.144 117.656 115.700 -0.314 0.000 2.462 142 S HA 0.305 4.775 4.470 -0.000 0.000 0.294 142 S C -0.119 174.452 174.600 -0.047 0.000 1.144 142 S CA -0.514 57.601 58.200 -0.143 0.000 1.088 142 S CB 0.492 63.627 63.200 -0.108 0.000 1.009 142 S HN 0.697 nan 8.310 nan 0.000 0.484 143 N N 1.942 120.670 118.700 0.047 0.000 2.727 143 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 143 N C -0.157 175.505 175.510 0.253 0.000 1.040 143 N CA 0.431 53.567 53.050 0.143 0.000 0.712 143 N CB -1.628 36.921 38.487 0.103 0.000 0.912 143 N HN 0.823 nan 8.380 nan 0.000 0.545 144 F N 0.201 120.217 119.950 0.110 0.000 2.667 144 F HA -0.347 4.180 4.527 -0.000 0.000 0.195 144 F C 0.124 176.097 175.800 0.289 0.000 1.054 144 F CA 1.473 59.579 58.000 0.177 0.000 0.827 144 F CB -1.409 37.746 39.000 0.259 0.000 0.671 144 F HN 0.345 nan 8.300 nan 0.000 0.845 145 F N -0.670 119.316 119.950 0.060 0.000 2.795 145 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 145 F C 1.463 177.309 175.800 0.077 0.000 0.699 145 F CA 0.990 59.005 58.000 0.025 0.000 1.384 145 F CB -1.583 37.397 39.000 -0.034 0.000 1.672 145 F HN 0.830 nan 8.300 nan 0.000 0.345 146 G N -0.365 108.559 108.800 0.206 0.000 2.179 146 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 146 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 146 G C 0.876 175.894 174.900 0.196 0.000 0.977 146 G CA 0.367 45.563 45.100 0.161 0.000 0.641 146 G HN 0.532 nan 8.290 nan 0.000 0.533 147 L N -0.736 120.665 121.223 0.296 0.000 2.202 147 L HA 0.256 4.596 4.340 -0.000 0.000 0.205 147 L C 0.791 177.798 176.870 0.227 0.000 1.083 147 L CA 0.810 55.816 54.840 0.276 0.000 0.790 147 L CB 0.109 42.401 42.059 0.388 0.000 0.942 147 L HN 0.148 nan 8.230 nan 0.000 0.452 148 V N -0.137 119.940 119.914 0.272 0.000 2.443 148 V HA 0.265 4.384 4.120 -0.000 0.000 0.293 148 V C -0.900 175.323 176.094 0.215 0.000 1.021 148 V CA -0.980 61.449 62.300 0.215 0.000 0.848 148 V CB 1.817 33.754 31.823 0.191 0.000 0.998 148 V HN -0.025 nan 8.190 nan 0.000 0.424 149 D N 3.415 123.923 120.400 0.179 0.000 2.390 149 D HA 0.451 5.090 4.640 -0.000 0.000 0.249 149 D C 1.221 177.584 176.300 0.105 0.000 1.144 149 D CA 1.778 55.858 54.000 0.134 0.000 0.880 149 D CB 1.478 42.348 40.800 0.116 0.000 1.182 149 D HN 0.995 nan 8.370 nan 0.000 0.451 150 G N 1.982 110.785 108.800 0.004 0.000 2.179 150 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 150 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 150 G C 0.167 174.992 174.900 -0.124 0.000 0.977 150 G CA 0.188 45.178 45.100 -0.184 0.000 0.641 150 G HN 0.476 nan 8.290 nan 0.000 0.533 151 L N 1.992 123.312 121.223 0.161 0.000 2.264 151 L HA 0.653 4.993 4.340 -0.000 0.000 0.287 151 L C -0.557 176.470 176.870 0.263 0.000 1.039 151 L CA -1.082 53.957 54.840 0.331 0.000 0.829 151 L CB 0.616 42.924 42.059 0.416 0.000 1.211 151 L HN 0.182 nan 8.230 nan 0.000 0.427 152 N N 5.225 124.053 118.700 0.214 0.000 2.269 152 N HA 0.588 5.328 4.740 -0.000 0.000 0.304 152 N C -1.036 174.619 175.510 0.241 0.000 1.072 152 N CA -0.245 52.891 53.050 0.143 0.000 0.802 152 N CB 2.190 40.686 38.487 0.015 0.000 1.348 152 N HN 0.479 nan 8.380 nan 0.000 0.484 153 F N -0.892 119.053 119.950 -0.007 0.000 2.650 153 F HA 0.939 5.466 4.527 -0.000 0.000 0.320 153 F C -1.341 174.430 175.800 -0.049 0.000 1.091 153 F CA -1.339 56.668 58.000 0.011 0.000 0.962 153 F CB 1.334 40.378 39.000 0.074 0.000 1.363 153 F HN 0.509 nan 8.300 nan 0.000 0.482 154 A N 1.375 124.203 122.820 0.014 0.000 2.513 154 A HA 0.640 4.959 4.320 -0.000 0.000 0.296 154 A C -2.171 175.488 177.584 0.125 0.000 1.052 154 A CA -0.513 51.468 52.037 -0.093 0.000 0.714 154 A CB 1.249 20.184 19.000 -0.109 0.000 1.279 154 A HN 1.654 nan 8.150 nan 0.000 0.397 155 V N 2.058 122.092 119.914 0.200 0.000 2.581 155 V HA 0.827 4.947 4.120 -0.000 0.000 0.303 155 V C -0.477 175.695 176.094 0.130 0.000 1.041 155 V CA -0.266 62.134 62.300 0.167 0.000 0.907 155 V CB 1.615 33.578 31.823 0.234 0.000 0.994 155 V HN 1.035 nan 8.190 nan 0.000 0.442 156 Q N 4.392 124.177 119.800 -0.024 0.000 2.289 156 Q HA 0.473 4.813 4.340 -0.000 0.000 0.270 156 Q C -2.249 173.738 176.000 -0.021 0.000 1.038 156 Q CA -0.638 55.215 55.803 0.085 0.000 0.812 156 Q CB 2.341 31.170 28.738 0.151 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.506 122.962 120.300 0.259 0.000 2.331 157 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 157 Y C -0.438 175.611 175.900 0.248 0.000 0.992 157 Y CA -0.949 57.306 58.100 0.258 0.000 1.121 157 Y CB 1.450 40.044 38.460 0.223 0.000 1.184 157 Y HN 0.486 nan 8.280 nan 0.000 0.469 158 L N 4.073 125.509 121.223 0.355 0.000 2.276 158 L HA 0.663 5.002 4.340 -0.000 0.000 0.286 158 L C 0.440 177.408 176.870 0.163 0.000 1.024 158 L CA -0.202 54.749 54.840 0.185 0.000 0.826 158 L CB 0.401 42.449 42.059 -0.020 0.000 1.211 158 L HN 0.743 nan 8.230 nan 0.000 0.422 159 G N 3.658 112.555 108.800 0.162 0.000 2.554 159 G HA2 0.081 4.041 3.960 -0.000 0.000 0.238 159 G HA3 0.081 4.041 3.960 -0.000 0.000 0.238 159 G C -0.411 174.535 174.900 0.076 0.000 1.259 159 G CA -0.582 44.603 45.100 0.142 0.000 0.843 159 G HN 0.858 nan 8.290 nan 0.000 0.582 160 K N 1.077 121.520 120.400 0.072 0.000 2.447 160 K HA 0.028 4.348 4.320 -0.000 0.000 0.281 160 K C -0.592 176.017 176.600 0.015 0.000 1.031 160 K CA 0.021 56.332 56.287 0.041 0.000 1.019 160 K CB 0.198 32.725 32.500 0.045 0.000 0.918 160 K HN 0.379 nan 8.250 nan 0.000 0.476 161 N N 4.670 123.357 118.700 -0.021 0.000 2.682 161 N HA 0.094 4.834 4.740 -0.000 0.000 0.252 161 N C -1.488 173.994 175.510 -0.047 0.000 1.081 161 N CA -0.419 52.606 53.050 -0.040 0.000 0.844 161 N CB 1.572 40.011 38.487 -0.079 0.000 1.167 161 N HN 0.610 nan 8.380 nan 0.000 0.523 162 E N 2.031 122.217 120.200 -0.024 0.000 1.998 162 E HA 0.195 4.545 4.350 -0.000 0.000 0.257 162 E C 0.189 176.775 176.600 -0.023 0.000 1.038 162 E CA -0.201 56.187 56.400 -0.020 0.000 0.869 162 E CB 1.104 30.801 29.700 -0.005 0.000 1.135 162 E HN 0.253 nan 8.360 nan 0.000 0.430 163 R N 1.045 121.523 120.500 -0.036 0.000 2.519 163 R HA 0.188 4.527 4.340 -0.000 0.000 0.244 163 R C 0.686 176.969 176.300 -0.027 0.000 1.241 163 R CA -0.789 55.290 56.100 -0.035 0.000 1.120 163 R CB 0.525 30.794 30.300 -0.052 0.000 1.333 163 R HN 0.271 nan 8.270 nan 0.000 0.587 164 D N 0.386 120.769 120.400 -0.028 0.000 2.149 164 D HA -0.050 4.589 4.640 -0.000 0.000 0.201 164 D C 0.222 176.507 176.300 -0.025 0.000 0.972 164 D CA 1.376 55.362 54.000 -0.023 0.000 0.835 164 D CB 0.021 40.806 40.800 -0.025 0.000 0.966 164 D HN 0.362 nan 8.370 nan 0.000 0.476 165 T N 0.080 114.613 114.554 -0.034 0.000 2.922 165 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 165 T C 1.211 175.899 174.700 -0.020 0.000 1.005 165 T CA -0.280 61.797 62.100 -0.037 0.000 1.061 165 T CB 2.064 70.897 68.868 -0.057 0.000 1.007 165 T HN -0.046 nan 8.240 nan 0.000 0.502 166 A N 2.108 124.926 122.820 -0.003 0.000 1.929 166 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 166 A C 2.211 179.854 177.584 0.099 0.000 1.176 166 A CA 1.179 53.257 52.037 0.067 0.000 0.628 166 A CB -0.453 18.601 19.000 0.090 0.000 0.816 166 A HN 0.670 nan 8.150 nan 0.000 0.444 167 R N -0.005 120.474 120.500 -0.034 0.000 2.120 167 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 167 R C 1.312 177.570 176.300 -0.070 0.000 1.123 167 R CA 1.427 57.467 56.100 -0.100 0.000 0.975 167 R CB -0.207 29.984 30.300 -0.181 0.000 0.866 167 R HN 0.307 nan 8.270 nan 0.000 0.446 168 R N -0.002 120.448 120.500 -0.083 0.000 2.468 168 R HA 0.325 4.665 4.340 -0.000 0.000 0.280 168 R C -0.150 176.060 176.300 -0.150 0.000 0.963 168 R CA 0.005 56.031 56.100 -0.123 0.000 1.083 168 R CB 0.550 30.787 30.300 -0.105 0.000 1.200 168 R HN 0.064 nan 8.270 nan 0.000 0.541 169 S N 1.829 117.445 115.700 -0.139 0.000 2.758 169 S HA 0.506 4.976 4.470 -0.000 0.000 0.292 169 S C -0.071 174.339 174.600 -0.317 0.000 1.131 169 S CA -0.669 57.437 58.200 -0.158 0.000 0.997 169 S CB 1.631 64.790 63.200 -0.068 0.000 1.111 169 S HN 0.471 nan 8.310 nan 0.000 0.552 170 N N -0.579 117.986 118.700 -0.225 0.000 3.993 170 N HA 0.152 4.892 4.740 -0.000 0.000 0.204 170 N C -0.571 174.934 175.510 -0.008 0.000 1.071 170 N CA -0.721 52.199 53.050 -0.217 0.000 1.076 170 N CB 0.403 38.586 38.487 -0.507 0.000 1.644 170 N HN 0.656 nan 8.380 nan 0.000 0.650 171 G N 0.366 109.238 108.800 0.120 0.000 2.509 171 G HA2 0.285 4.244 3.960 -0.000 0.000 0.269 171 G HA3 0.285 4.244 3.960 -0.000 0.000 0.269 171 G C -0.499 174.463 174.900 0.103 0.000 1.416 171 G CA -0.349 44.805 45.100 0.090 0.000 1.052 171 G HN 0.672 nan 8.290 nan 0.000 0.542 172 D N -0.150 120.310 120.400 0.101 0.000 2.345 172 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 172 D C 0.370 176.763 176.300 0.155 0.000 1.108 172 D CA 0.651 54.727 54.000 0.127 0.000 0.894 172 D CB 1.484 42.358 40.800 0.123 0.000 1.203 172 D HN 0.587 nan 8.370 nan 0.000 0.430 173 G N -0.247 108.683 108.800 0.216 0.000 2.673 173 G HA2 0.490 4.449 3.960 -0.000 0.000 0.292 173 G HA3 0.490 4.449 3.960 -0.000 0.000 0.292 173 G C -1.253 173.870 174.900 0.372 0.000 1.450 173 G CA -0.447 44.830 45.100 0.295 0.000 0.837 173 G HN 0.323 nan 8.290 nan 0.000 0.505 174 V N -0.589 119.464 119.914 0.231 0.000 3.103 174 V HA 1.035 5.155 4.120 -0.000 0.000 0.318 174 V C 0.755 176.700 176.094 -0.249 0.000 1.114 174 V CA 0.272 62.572 62.300 0.000 0.000 1.020 174 V CB 1.910 33.663 31.823 -0.118 0.000 1.085 174 V HN 1.599 nan 8.190 nan 0.000 0.446 175 G N -0.518 108.069 108.800 -0.356 0.000 2.576 175 G HA2 0.730 4.689 3.960 -0.000 0.000 0.290 175 G HA3 0.730 4.689 3.960 -0.000 0.000 0.290 175 G C -0.843 173.928 174.900 -0.215 0.000 1.442 175 G CA 0.087 44.877 45.100 -0.517 0.000 0.792 175 G HN 1.201 nan 8.290 nan 0.000 0.491 176 G N -1.251 107.480 108.800 -0.115 0.000 2.645 176 G HA2 0.901 4.861 3.960 -0.000 0.000 0.292 176 G HA3 0.901 4.861 3.960 -0.000 0.000 0.292 176 G C -0.828 174.105 174.900 0.055 0.000 1.415 176 G CA 0.443 45.553 45.100 0.018 0.000 0.785 176 G HN 1.975 nan 8.290 nan 0.000 0.483 177 S N -1.074 114.688 115.700 0.104 0.000 2.543 177 S HA 0.675 5.145 4.470 -0.000 0.000 0.273 177 S C -1.280 173.412 174.600 0.154 0.000 1.152 177 S CA -0.732 57.529 58.200 0.100 0.000 0.910 177 S CB 1.333 64.568 63.200 0.058 0.000 1.105 177 S HN 0.758 nan 8.310 nan 0.000 0.465 178 I N 3.033 123.687 120.570 0.141 0.000 2.418 178 I HA 0.570 4.740 4.170 -0.000 0.000 0.287 178 I C -0.180 176.025 176.117 0.147 0.000 1.008 178 I CA -0.523 60.885 61.300 0.180 0.000 1.104 178 I CB 2.097 40.188 38.000 0.151 0.000 1.264 178 I HN 0.862 nan 8.210 nan 0.000 0.438 179 S N 6.132 121.932 115.700 0.167 0.000 2.532 179 S HA 0.572 5.042 4.470 -0.000 0.000 0.299 179 S C -1.307 173.432 174.600 0.233 0.000 1.105 179 S CA -0.638 57.662 58.200 0.167 0.000 1.018 179 S CB 1.659 64.929 63.200 0.116 0.000 1.021 179 S HN 0.519 nan 8.310 nan 0.000 0.483 180 Y N 1.883 122.261 120.300 0.129 0.000 2.364 180 Y HA 0.575 5.125 4.550 -0.000 0.000 0.340 180 Y C -0.668 175.330 175.900 0.164 0.000 0.975 180 Y CA -0.521 57.658 58.100 0.133 0.000 1.089 180 Y CB 1.569 40.092 38.460 0.105 0.000 1.192 180 Y HN 0.832 nan 8.280 nan 0.000 0.454 181 E N 5.948 125.875 120.200 -0.455 0.000 2.224 181 E HA 0.196 4.546 4.350 -0.000 0.000 0.265 181 E C -2.143 174.243 176.600 -0.356 0.000 0.878 181 E CA -0.984 55.277 56.400 -0.231 0.000 0.759 181 E CB 2.566 32.202 29.700 -0.107 0.000 1.164 181 E HN 0.609 nan 8.360 nan 0.000 0.414 182 Y N 2.747 122.948 120.300 -0.166 0.000 2.445 182 Y HA 0.146 4.695 4.550 -0.000 0.000 0.332 182 Y C -0.622 175.357 175.900 0.132 0.000 1.037 182 Y CA -0.596 57.482 58.100 -0.037 0.000 1.296 182 Y CB 0.628 39.181 38.460 0.156 0.000 1.099 182 Y HN 0.755 nan 8.280 nan 0.000 0.496 183 E N 4.783 124.773 120.200 -0.350 0.000 2.689 183 E HA -0.198 4.152 4.350 -0.000 0.000 0.165 183 E C 0.935 177.533 176.600 -0.002 0.000 1.609 183 E CA 1.106 57.322 56.400 -0.307 0.000 0.674 183 E CB -1.087 28.233 29.700 -0.632 0.000 1.103 183 E HN 1.485 nan 8.360 nan 0.000 0.373 184 G N 1.517 110.233 108.800 -0.140 0.000 2.304 184 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.252 184 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.252 184 G C 0.065 174.695 174.900 -0.450 0.000 1.014 184 G CA 0.458 45.324 45.100 -0.390 0.000 0.619 184 G HN 0.404 nan 8.290 nan 0.000 0.525 185 F N 0.885 120.833 119.950 -0.003 0.000 2.470 185 F HA 0.666 5.193 4.527 -0.000 0.000 0.329 185 F C 0.837 176.656 175.800 0.032 0.000 1.072 185 F CA 0.045 58.093 58.000 0.080 0.000 0.989 185 F CB 2.329 41.447 39.000 0.197 0.000 1.193 185 F HN 0.332 nan 8.300 nan 0.000 0.481 186 G N 2.476 111.412 108.800 0.227 0.000 2.753 186 G HA2 0.588 4.547 3.960 -0.000 0.000 0.295 186 G HA3 0.588 4.547 3.960 -0.000 0.000 0.295 186 G C -2.157 172.960 174.900 0.363 0.000 1.437 186 G CA -0.462 44.770 45.100 0.221 0.000 1.094 186 G HN 0.684 nan 8.290 nan 0.000 0.540 187 I N 2.106 122.893 120.570 0.362 0.000 2.509 187 I HA 0.726 4.896 4.170 -0.000 0.000 0.293 187 I C -0.958 175.294 176.117 0.224 0.000 1.020 187 I CA -1.038 60.447 61.300 0.309 0.000 1.088 187 I CB 2.135 40.281 38.000 0.244 0.000 1.267 187 I HN 0.274 nan 8.210 nan 0.000 0.430 188 V N 5.433 125.401 119.914 0.090 0.000 2.841 188 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 188 V C 0.001 176.094 176.094 -0.000 0.000 1.090 188 V CA -0.564 61.718 62.300 -0.029 0.000 0.930 188 V CB 1.678 33.305 31.823 -0.326 0.000 1.014 188 V HN 0.865 nan 8.190 nan 0.000 0.425 189 G N 1.719 110.544 108.800 0.042 0.000 2.643 189 G HA2 0.842 4.802 3.960 -0.000 0.000 0.305 189 G HA3 0.842 4.802 3.960 -0.000 0.000 0.305 189 G C -0.952 174.004 174.900 0.093 0.000 1.387 189 G CA -0.233 44.920 45.100 0.088 0.000 0.982 189 G HN 1.247 nan 8.290 nan 0.000 0.501 190 A N 1.403 124.308 122.820 0.141 0.000 2.486 190 A HA 0.866 5.186 4.320 -0.000 0.000 0.300 190 A C -1.886 175.840 177.584 0.237 0.000 1.048 190 A CA -0.723 51.393 52.037 0.132 0.000 0.696 190 A CB 1.884 20.924 19.000 0.067 0.000 1.278 190 A HN 1.466 nan 8.150 nan 0.000 0.405 191 Y N 0.308 120.610 120.300 0.002 0.000 2.581 191 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 191 Y C -0.175 175.585 175.900 -0.234 0.000 1.108 191 Y CA 0.175 58.269 58.100 -0.011 0.000 1.033 191 Y CB 2.027 40.489 38.460 0.003 0.000 1.318 191 Y HN 1.383 nan 8.280 nan 0.000 0.459 192 G N 1.851 109.936 108.800 -1.191 0.000 2.702 192 G HA2 0.724 4.684 3.960 -0.000 0.000 0.296 192 G HA3 0.724 4.684 3.960 -0.000 0.000 0.296 192 G C -2.303 172.049 174.900 -0.913 0.000 1.463 192 G CA -0.260 44.074 45.100 -1.277 0.000 0.890 192 G HN 1.108 nan 8.290 nan 0.000 0.534 193 A N -0.269 122.308 122.820 -0.405 0.000 2.475 193 A HA 1.093 5.413 4.320 -0.000 0.000 0.301 193 A C -0.251 177.411 177.584 0.131 0.000 1.059 193 A CA -0.007 51.967 52.037 -0.106 0.000 0.710 193 A CB 1.831 20.792 19.000 -0.065 0.000 1.288 193 A HN 2.486 nan 8.150 nan 0.000 0.408 194 A N 1.050 123.865 122.820 -0.008 0.000 2.606 194 A HA 0.708 5.027 4.320 -0.000 0.000 0.293 194 A C -1.478 176.071 177.584 -0.057 0.000 1.082 194 A CA -0.683 51.368 52.037 0.023 0.000 0.685 194 A CB 0.935 19.974 19.000 0.064 0.000 1.284 194 A HN 0.701 nan 8.150 nan 0.000 0.408 195 D N 1.237 121.655 120.400 0.031 0.000 2.382 195 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 195 D C 0.069 176.399 176.300 0.050 0.000 1.120 195 D CA 0.457 54.471 54.000 0.023 0.000 0.890 195 D CB 0.660 41.488 40.800 0.046 0.000 1.201 195 D HN 0.416 nan 8.370 nan 0.000 0.433 196 R N 0.540 121.044 120.500 0.008 0.000 2.404 196 R HA 0.329 4.669 4.340 -0.000 0.000 0.291 196 R C 0.571 176.887 176.300 0.026 0.000 1.025 196 R CA -0.653 55.464 56.100 0.029 0.000 0.991 196 R CB 0.774 31.037 30.300 -0.061 0.000 1.053 196 R HN 0.428 nan 8.270 nan 0.000 0.479 197 T N -0.531 114.041 114.554 0.030 0.000 2.766 197 T HA 0.039 4.389 4.350 -0.000 0.000 0.295 197 T C 1.117 175.829 174.700 0.020 0.000 1.024 197 T CA -0.782 61.331 62.100 0.021 0.000 1.018 197 T CB 0.587 69.463 68.868 0.013 0.000 1.002 197 T HN 0.415 nan 8.240 nan 0.000 0.532 198 N N 0.125 118.837 118.700 0.020 0.000 2.069 198 N HA -0.100 4.639 4.740 -0.000 0.000 0.191 198 N C 1.690 177.217 175.510 0.028 0.000 1.031 198 N CA 0.763 53.826 53.050 0.021 0.000 0.852 198 N CB -0.836 37.661 38.487 0.017 0.000 1.018 198 N HN 0.522 nan 8.380 nan 0.000 0.423 199 L N 1.798 123.038 121.223 0.029 0.000 2.127 199 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 199 L C 2.067 178.978 176.870 0.068 0.000 1.089 199 L CA 1.612 56.475 54.840 0.037 0.000 0.757 199 L CB -0.685 41.390 42.059 0.028 0.000 0.899 199 L HN 0.193 nan 8.230 nan 0.000 0.434 200 Q N -0.877 118.970 119.800 0.079 0.000 2.123 200 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 200 Q C 2.002 178.070 176.000 0.115 0.000 0.966 200 Q CA 1.657 57.545 55.803 0.141 0.000 0.845 200 Q CB -0.037 28.729 28.738 0.047 0.000 0.907 200 Q HN 0.642 nan 8.270 nan 0.000 0.439 201 E N 0.316 120.549 120.200 0.055 0.000 2.208 201 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 201 E C 1.590 178.221 176.600 0.053 0.000 0.988 201 E CA 0.662 57.089 56.400 0.044 0.000 0.828 201 E CB 0.025 29.739 29.700 0.022 0.000 0.763 201 E HN 0.254 nan 8.360 nan 0.000 0.478 202 A N 1.297 124.148 122.820 0.051 0.000 2.239 202 A HA -0.071 4.249 4.320 -0.000 0.000 0.209 202 A C 0.966 178.578 177.584 0.046 0.000 1.171 202 A CA 0.396 52.458 52.037 0.041 0.000 0.768 202 A CB 0.000 19.019 19.000 0.032 0.000 0.790 202 A HN 0.055 nan 8.150 nan 0.000 0.478 203 Q N -0.465 119.378 119.800 0.071 0.000 2.354 203 Q HA 0.205 4.545 4.340 -0.000 0.000 0.244 203 Q C -1.679 174.353 176.000 0.054 0.000 0.969 203 Q CA -1.733 54.109 55.803 0.066 0.000 0.885 203 Q CB 0.258 29.062 28.738 0.110 0.000 1.241 203 Q HN 0.147 nan 8.270 nan 0.000 0.461 204 P HA -0.018 nan 4.420 nan 0.000 0.217 204 P C -0.014 177.306 177.300 0.033 0.000 1.151 204 P CA 1.031 64.147 63.100 0.026 0.000 0.828 204 P CB 0.326 32.034 31.700 0.013 0.000 0.788 205 L N -0.503 120.740 121.223 0.033 0.000 2.289 205 L HA 0.616 4.956 4.340 -0.000 0.000 0.285 205 L C 0.493 177.421 176.870 0.096 0.000 1.049 205 L CA -0.367 54.496 54.840 0.040 0.000 0.804 205 L CB 0.749 42.808 42.059 0.000 0.000 1.195 205 L HN 0.124 nan 8.230 nan 0.000 0.428 206 G N 2.311 111.167 108.800 0.094 0.000 2.907 206 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 206 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 206 G C -1.430 173.519 174.900 0.083 0.000 1.115 206 G CA -0.899 44.275 45.100 0.123 0.000 0.760 206 G HN 0.634 nan 8.290 nan 0.000 0.620 207 N N 0.685 119.417 118.700 0.053 0.000 2.454 207 N HA 0.856 5.596 4.740 -0.000 0.000 0.291 207 N C 0.158 175.676 175.510 0.013 0.000 1.079 207 N CA 1.078 54.147 53.050 0.032 0.000 0.893 207 N CB 1.819 40.324 38.487 0.030 0.000 1.512 207 N HN 2.160 nan 8.380 nan 0.000 0.497 208 G N 1.635 110.436 108.800 0.001 0.000 2.352 208 G HA2 0.118 4.077 3.960 -0.000 0.000 0.302 208 G HA3 0.118 4.077 3.960 -0.000 0.000 0.302 208 G C -0.595 174.290 174.900 -0.025 0.000 1.370 208 G CA -0.586 44.507 45.100 -0.013 0.000 0.918 208 G HN 0.411 nan 8.290 nan 0.000 0.610 209 K N -0.802 119.583 120.400 -0.026 0.000 2.373 209 K HA 0.264 4.583 4.320 -0.000 0.000 0.200 209 K C 0.294 176.866 176.600 -0.046 0.000 1.054 209 K CA 0.118 56.389 56.287 -0.026 0.000 1.065 209 K CB 0.904 33.400 32.500 -0.008 0.000 0.886 209 K HN 0.202 nan 8.250 nan 0.000 0.546 210 K N 1.199 121.560 120.400 -0.065 0.000 2.378 210 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 210 K C -1.670 174.829 176.600 -0.168 0.000 0.931 210 K CA -0.450 55.782 56.287 -0.091 0.000 0.794 210 K CB 1.959 34.435 32.500 -0.041 0.000 1.181 210 K HN 0.052 nan 8.250 nan 0.000 0.425 211 A N 3.427 126.068 122.820 -0.298 0.000 2.317 211 A HA 0.640 4.960 4.320 -0.000 0.000 0.327 211 A C -1.112 176.264 177.584 -0.347 0.000 1.178 211 A CA -0.519 51.239 52.037 -0.466 0.000 0.817 211 A CB 0.655 18.995 19.000 -1.099 0.000 1.189 211 A HN 0.767 nan 8.150 nan 0.000 0.489 212 E N 0.977 121.035 120.200 -0.236 0.000 2.272 212 E HA 0.497 4.847 4.350 -0.000 0.000 0.269 212 E C -1.485 175.045 176.600 -0.116 0.000 0.877 212 E CA -0.524 55.778 56.400 -0.163 0.000 0.755 212 E CB 2.332 32.040 29.700 0.013 0.000 1.192 212 E HN 0.685 nan 8.360 nan 0.000 0.422 213 Q N 2.997 122.700 119.800 -0.162 0.000 2.263 213 Q HA 0.360 4.700 4.340 -0.000 0.000 0.266 213 Q C -1.459 174.531 176.000 -0.017 0.000 1.002 213 Q CA -0.812 54.950 55.803 -0.069 0.000 0.790 213 Q CB 2.067 30.823 28.738 0.031 0.000 1.272 213 Q HN 0.558 nan 8.270 nan 0.000 0.435 214 W N 1.470 122.761 121.300 -0.015 0.000 3.022 214 W HA 0.907 5.567 4.660 -0.000 0.000 0.335 214 W C -1.874 174.668 176.519 0.039 0.000 1.133 214 W CA -1.088 56.302 57.345 0.076 0.000 1.219 214 W CB 1.072 30.709 29.460 0.294 0.000 1.409 214 W HN 0.689 nan 8.180 nan 0.000 0.507 215 A N 2.445 125.394 122.820 0.215 0.000 2.517 215 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 215 A C -0.710 176.985 177.584 0.185 0.000 1.050 215 A CA -0.544 51.501 52.037 0.013 0.000 0.694 215 A CB 1.473 20.406 19.000 -0.111 0.000 1.277 215 A HN 0.755 nan 8.150 nan 0.000 0.400 216 T N -0.511 114.173 114.554 0.215 0.000 2.856 216 T HA 0.833 5.183 4.350 -0.000 0.000 0.283 216 T C 0.088 174.838 174.700 0.084 0.000 1.008 216 T CA -0.143 62.067 62.100 0.184 0.000 0.997 216 T CB 1.844 70.892 68.868 0.299 0.000 0.992 216 T HN 1.735 nan 8.240 nan 0.000 0.454 217 G N 1.230 110.022 108.800 -0.014 0.000 2.571 217 G HA2 0.684 4.643 3.960 -0.000 0.000 0.304 217 G HA3 0.684 4.643 3.960 -0.000 0.000 0.304 217 G C -1.841 173.187 174.900 0.213 0.000 1.314 217 G CA -0.918 44.176 45.100 -0.010 0.000 0.975 217 G HN 0.903 nan 8.290 nan 0.000 0.485 218 L N 1.169 122.607 121.223 0.358 0.000 2.438 218 L HA 0.700 5.040 4.340 -0.000 0.000 0.270 218 L C -0.684 176.324 176.870 0.231 0.000 0.972 218 L CA -0.830 54.205 54.840 0.323 0.000 0.831 218 L CB 2.207 44.394 42.059 0.213 0.000 1.273 218 L HN 0.781 nan 8.230 nan 0.000 0.405 219 K N 2.870 123.323 120.400 0.089 0.000 2.527 219 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 219 K C -1.987 174.467 176.600 -0.244 0.000 0.937 219 K CA -0.865 55.278 56.287 -0.241 0.000 0.826 219 K CB 2.188 34.248 32.500 -0.734 0.000 1.359 219 K HN 0.343 nan 8.250 nan 0.000 0.434 220 Y N 1.923 121.913 120.300 -0.517 0.000 2.328 220 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 220 Y C -1.578 173.946 175.900 -0.627 0.000 0.958 220 Y CA -0.808 56.886 58.100 -0.677 0.000 1.167 220 Y CB 1.617 39.657 38.460 -0.699 0.000 1.151 220 Y HN 0.840 nan 8.280 nan 0.000 0.470 221 D N 5.288 125.034 120.400 -1.090 0.000 2.454 221 D HA 0.706 5.346 4.640 -0.000 0.000 0.247 221 D C -1.482 174.339 176.300 -0.799 0.000 1.129 221 D CA 0.046 53.576 54.000 -0.783 0.000 0.877 221 D CB 0.771 41.300 40.800 -0.451 0.000 1.082 221 D HN 0.841 nan 8.370 nan 0.000 0.537 222 A N 3.340 125.702 122.820 -0.762 0.000 2.583 222 A HA 0.459 4.778 4.320 -0.000 0.000 0.300 222 A C -0.093 177.322 177.584 -0.282 0.000 0.966 222 A CA -0.496 51.240 52.037 -0.503 0.000 0.673 222 A CB 0.029 18.710 19.000 -0.531 0.000 1.297 222 A HN 0.571 nan 8.150 nan 0.000 0.418 223 N N 0.916 119.526 118.700 -0.151 0.000 2.815 223 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 223 N C 0.324 175.787 175.510 -0.080 0.000 1.114 223 N CA 0.624 53.643 53.050 -0.052 0.000 0.717 223 N CB -0.790 37.735 38.487 0.062 0.000 1.074 223 N HN 0.936 nan 8.380 nan 0.000 0.555 224 N N -1.693 116.886 118.700 -0.201 0.000 2.936 224 N HA -0.180 4.560 4.740 -0.000 0.000 0.236 224 N C -0.647 174.655 175.510 -0.346 0.000 0.930 224 N CA 1.567 54.376 53.050 -0.401 0.000 0.966 224 N CB -0.983 37.091 38.487 -0.688 0.000 1.090 224 N HN 0.580 nan 8.380 nan 0.000 0.592 225 I N 0.406 120.928 120.570 -0.079 0.000 2.377 225 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 225 I C -0.357 175.765 176.117 0.007 0.000 0.987 225 I CA -0.802 60.550 61.300 0.087 0.000 1.185 225 I CB 1.220 39.356 38.000 0.226 0.000 1.341 225 I HN -0.031 nan 8.210 nan 0.000 0.455 226 Y N 7.327 127.595 120.300 -0.055 0.000 2.363 226 Y HA 0.591 5.141 4.550 -0.000 0.000 0.325 226 Y C -1.305 174.584 175.900 -0.017 0.000 0.984 226 Y CA -0.592 57.451 58.100 -0.096 0.000 1.248 226 Y CB 1.047 39.434 38.460 -0.120 0.000 1.116 226 Y HN 0.374 nan 8.280 nan 0.000 0.470 227 L N 5.879 126.921 121.223 -0.303 0.000 2.356 227 L HA 0.946 5.285 4.340 -0.000 0.000 0.277 227 L C -0.713 175.979 176.870 -0.297 0.000 0.996 227 L CA -0.948 53.807 54.840 -0.142 0.000 0.822 227 L CB 1.747 43.795 42.059 -0.018 0.000 1.256 227 L HN 0.716 nan 8.230 nan 0.000 0.413 228 A N 2.840 125.600 122.820 -0.101 0.000 2.549 228 A HA 0.955 5.275 4.320 -0.000 0.000 0.297 228 A C -1.350 176.296 177.584 0.104 0.000 1.061 228 A CA -0.406 51.610 52.037 -0.036 0.000 0.690 228 A CB 2.052 21.049 19.000 -0.004 0.000 1.287 228 A HN 0.766 nan 8.150 nan 0.000 0.402 229 A N 1.615 124.521 122.820 0.144 0.000 2.455 229 A HA 0.798 5.117 4.320 -0.000 0.000 0.300 229 A C -0.894 176.791 177.584 0.168 0.000 1.040 229 A CA -0.590 51.537 52.037 0.150 0.000 0.697 229 A CB 1.203 20.282 19.000 0.131 0.000 1.265 229 A HN 0.840 nan 8.150 nan 0.000 0.407 230 N N 0.048 118.831 118.700 0.138 0.000 2.258 230 N HA 0.603 5.342 4.740 -0.000 0.000 0.299 230 N C -1.776 173.810 175.510 0.127 0.000 1.047 230 N CA -0.287 52.825 53.050 0.104 0.000 0.814 230 N CB 2.046 40.553 38.487 0.033 0.000 1.413 230 N HN 0.668 nan 8.380 nan 0.000 0.478 231 Y N 1.023 121.317 120.300 -0.009 0.000 2.406 231 Y HA 0.710 5.260 4.550 -0.000 0.000 0.340 231 Y C -0.479 175.299 175.900 -0.203 0.000 0.975 231 Y CA -0.425 57.641 58.100 -0.058 0.000 1.056 231 Y CB 1.499 39.968 38.460 0.016 0.000 1.210 231 Y HN 0.564 nan 8.280 nan 0.000 0.448 232 G N 4.133 112.281 108.800 -1.087 0.000 2.684 232 G HA2 0.620 4.580 3.960 -0.000 0.000 0.290 232 G HA3 0.620 4.580 3.960 -0.000 0.000 0.290 232 G C -1.887 172.253 174.900 -1.268 0.000 1.425 232 G CA -0.957 43.430 45.100 -1.189 0.000 0.822 232 G HN 0.574 nan 8.290 nan 0.000 0.482 233 E N -1.122 118.285 120.200 -1.322 0.000 2.433 233 E HA 0.720 5.069 4.350 -0.000 0.000 0.273 233 E C -1.001 175.323 176.600 -0.460 0.000 0.950 233 E CA -0.974 54.992 56.400 -0.724 0.000 0.796 233 E CB 2.697 32.138 29.700 -0.432 0.000 1.330 233 E HN 0.698 nan 8.360 nan 0.000 0.455 234 T N -0.966 113.474 114.554 -0.190 0.000 2.923 234 T HA 0.579 4.929 4.350 -0.000 0.000 0.311 234 T C -0.965 173.726 174.700 -0.015 0.000 1.183 234 T CA -1.179 60.871 62.100 -0.083 0.000 1.020 234 T CB 1.432 70.267 68.868 -0.055 0.000 1.165 234 T HN 0.182 nan 8.240 nan 0.000 0.482 235 R N 2.751 123.245 120.500 -0.011 0.000 2.337 235 R HA 0.443 4.782 4.340 -0.000 0.000 0.319 235 R C -0.216 176.049 176.300 -0.060 0.000 0.954 235 R CA -0.740 55.355 56.100 -0.008 0.000 0.840 235 R CB 0.477 30.786 30.300 0.015 0.000 1.164 235 R HN 0.893 nan 8.270 nan 0.000 0.472 236 N N 1.433 120.120 118.700 -0.021 0.000 2.725 236 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 236 N C 0.113 175.547 175.510 -0.127 0.000 1.031 236 N CA 1.209 54.236 53.050 -0.038 0.000 0.720 236 N CB -0.820 37.610 38.487 -0.096 0.000 0.930 236 N HN 0.768 nan 8.380 nan 0.000 0.543 237 A N -1.569 121.267 122.820 0.026 0.000 1.937 237 A HA 0.169 4.489 4.320 -0.000 0.000 0.198 237 A C 0.774 178.571 177.584 0.354 0.000 1.635 237 A CA 0.476 52.581 52.037 0.114 0.000 1.111 237 A CB 0.303 19.297 19.000 -0.011 0.000 1.165 237 A HN 0.189 nan 8.150 nan 0.000 0.460 238 T N 4.499 119.168 114.554 0.191 0.000 2.752 238 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 238 T C -2.690 171.971 174.700 -0.066 0.000 0.923 238 T CA -0.704 61.398 62.100 0.002 0.000 1.112 238 T CB 0.852 69.713 68.868 -0.011 0.000 0.884 238 T HN 0.238 nan 8.240 nan 0.000 0.525 239 P HA 0.336 nan 4.420 nan 0.000 0.276 239 P C -0.515 176.535 177.300 -0.416 0.000 1.235 239 P CA -0.349 62.408 63.100 -0.570 0.000 0.772 239 P CB 0.402 31.734 31.700 -0.613 0.000 0.871 240 I N -0.629 119.733 120.570 -0.347 0.000 2.934 240 I HA 0.699 4.869 4.170 -0.000 0.000 0.306 240 I C -1.002 174.994 176.117 -0.202 0.000 1.110 240 I CA -0.883 60.289 61.300 -0.215 0.000 1.019 240 I CB 2.651 40.574 38.000 -0.129 0.000 1.227 240 I HN 0.045 nan 8.210 nan 0.000 0.434 241 T N 2.460 116.920 114.554 -0.157 0.000 2.881 241 T HA 0.283 4.632 4.350 -0.000 0.000 0.290 241 T C -0.589 174.030 174.700 -0.134 0.000 1.000 241 T CA -0.437 61.576 62.100 -0.145 0.000 0.978 241 T CB 1.139 69.918 68.868 -0.147 0.000 0.997 241 T HN 0.656 nan 8.240 nan 0.000 0.443 242 N N 2.430 121.063 118.700 -0.111 0.000 2.521 242 N HA 0.148 4.887 4.740 -0.000 0.000 0.236 242 N C 0.920 176.334 175.510 -0.159 0.000 1.067 242 N CA -0.354 52.628 53.050 -0.113 0.000 0.939 242 N CB 0.541 39.011 38.487 -0.028 0.000 1.201 242 N HN 0.484 nan 8.380 nan 0.000 0.511 243 K N 1.937 122.150 120.400 -0.312 0.000 2.360 243 K HA -0.082 4.237 4.320 -0.000 0.000 0.201 243 K C 0.575 177.030 176.600 -0.241 0.000 1.046 243 K CA 1.106 57.203 56.287 -0.317 0.000 0.945 243 K CB 0.030 32.285 32.500 -0.407 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.269 120.210 119.950 -0.015 0.000 2.147 244 F HA -0.086 4.441 4.527 -0.000 0.000 0.291 244 F C 2.709 178.503 175.800 -0.011 0.000 1.093 244 F CA 1.184 59.178 58.000 -0.010 0.000 1.263 244 F CB -1.050 37.946 39.000 -0.007 0.000 1.036 244 F HN 0.009 nan 8.300 nan 0.000 0.481 245 T N -3.208 111.448 114.554 0.170 0.000 3.107 245 T HA 0.116 4.466 4.350 -0.000 0.000 0.249 245 T C 0.360 175.083 174.700 0.038 0.000 1.096 245 T CA 0.156 62.309 62.100 0.089 0.000 1.012 245 T CB -1.157 67.754 68.868 0.072 0.000 0.977 245 T HN 0.330 nan 8.240 nan 0.000 0.527 246 N N 1.089 119.798 118.700 0.014 0.000 2.725 246 N HA -0.130 4.610 4.740 -0.000 0.000 0.251 246 N C -0.991 174.504 175.510 -0.025 0.000 1.031 246 N CA 0.676 53.715 53.050 -0.019 0.000 0.720 246 N CB -1.213 37.267 38.487 -0.011 0.000 0.930 246 N HN 0.457 nan 8.380 nan 0.000 0.543 247 T N 0.112 114.648 114.554 -0.029 0.000 2.902 247 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 247 T C 0.126 174.787 174.700 -0.065 0.000 1.009 247 T CA -0.413 61.667 62.100 -0.033 0.000 1.051 247 T CB 1.727 70.587 68.868 -0.015 0.000 0.999 247 T HN 0.043 nan 8.240 nan 0.000 0.474 248 S N 0.361 116.017 115.700 -0.073 0.000 2.570 248 S HA 0.946 5.416 4.470 -0.000 0.000 0.286 248 S C 0.268 174.789 174.600 -0.132 0.000 1.099 248 S CA -0.454 57.671 58.200 -0.125 0.000 0.913 248 S CB 2.091 65.210 63.200 -0.135 0.000 1.085 248 S HN 1.158 nan 8.310 nan 0.000 0.480 249 G N 0.869 109.520 108.800 -0.247 0.000 2.512 249 G HA2 0.430 4.390 3.960 -0.000 0.000 0.181 249 G HA3 0.430 4.390 3.960 -0.000 0.000 0.181 249 G C -2.268 172.302 174.900 -0.550 0.000 1.173 249 G CA -0.591 44.361 45.100 -0.246 0.000 0.988 249 G HN 0.478 nan 8.290 nan 0.000 0.485 250 F N 0.857 120.787 119.950 -0.034 0.000 2.588 250 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 250 F C 0.572 176.353 175.800 -0.032 0.000 1.069 250 F CA -0.378 57.599 58.000 -0.038 0.000 0.931 250 F CB 2.435 41.430 39.000 -0.007 0.000 1.260 250 F HN 0.700 nan 8.300 nan 0.000 0.465 251 A N 2.196 125.095 122.820 0.132 0.000 2.347 251 A HA 0.247 4.567 4.320 -0.000 0.000 0.287 251 A C 1.103 178.734 177.584 0.077 0.000 1.199 251 A CA -0.455 51.624 52.037 0.070 0.000 0.851 251 A CB -0.136 18.880 19.000 0.028 0.000 1.118 251 A HN 0.862 nan 8.150 nan 0.000 0.525 252 N N 0.873 119.611 118.700 0.063 0.000 2.096 252 N HA -0.148 4.591 4.740 -0.000 0.000 0.195 252 N C 0.424 175.956 175.510 0.037 0.000 1.017 252 N CA 1.448 54.526 53.050 0.047 0.000 0.870 252 N CB 0.007 38.519 38.487 0.041 0.000 1.024 252 N HN 0.604 nan 8.380 nan 0.000 0.434 253 K N 0.287 120.707 120.400 0.033 0.000 2.543 253 K HA 0.216 4.536 4.320 -0.000 0.000 0.255 253 K C -1.359 175.246 176.600 0.009 0.000 0.934 253 K CA -0.248 56.055 56.287 0.026 0.000 0.810 253 K CB 1.715 34.238 32.500 0.039 0.000 1.315 253 K HN 0.140 nan 8.250 nan 0.000 0.433 254 T N 0.168 114.710 114.554 -0.019 0.000 2.909 254 T HA 0.601 4.951 4.350 -0.000 0.000 0.299 254 T C -0.903 173.730 174.700 -0.113 0.000 1.073 254 T CA -0.777 61.294 62.100 -0.048 0.000 0.999 254 T CB 1.806 70.647 68.868 -0.044 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.631 121.361 119.800 -0.117 0.000 2.330 255 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 255 Q C -1.519 174.333 176.000 -0.247 0.000 1.022 255 Q CA -0.944 54.733 55.803 -0.210 0.000 0.796 255 Q CB 1.882 30.599 28.738 -0.036 0.000 1.271 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.865 121.994 120.400 -0.451 0.000 2.505 256 D HA 0.455 5.095 4.640 -0.000 0.000 0.249 256 D C -1.010 175.115 176.300 -0.290 0.000 1.082 256 D CA -0.424 53.383 54.000 -0.322 0.000 0.839 256 D CB 2.406 43.033 40.800 -0.287 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.898 122.739 119.914 -0.121 0.000 2.482 257 V HA 0.339 4.459 4.120 -0.000 0.000 0.295 257 V C -0.846 175.227 176.094 -0.036 0.000 1.026 257 V CA -0.751 61.561 62.300 0.021 0.000 0.856 257 V CB 1.781 33.703 31.823 0.164 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.220 127.447 121.223 0.006 0.000 2.341 258 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 258 L C -0.534 176.391 176.870 0.091 0.000 1.005 258 L CA -0.367 54.472 54.840 -0.002 0.000 0.818 258 L CB 1.712 43.764 42.059 -0.012 0.000 1.259 258 L HN 0.499 nan 8.230 nan 0.000 0.418 259 L N 3.890 125.185 121.223 0.120 0.000 2.409 259 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 259 L C -0.745 176.223 176.870 0.164 0.000 0.980 259 L CA -0.686 54.250 54.840 0.161 0.000 0.826 259 L CB 2.587 44.766 42.059 0.201 0.000 1.268 259 L HN 0.206 nan 8.230 nan 0.000 0.407 260 V N 1.883 121.895 119.914 0.164 0.000 2.709 260 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 260 V C -0.473 175.731 176.094 0.184 0.000 1.062 260 V CA -0.522 61.888 62.300 0.182 0.000 0.901 260 V CB 1.977 33.925 31.823 0.207 0.000 1.003 260 V HN 0.817 nan 8.190 nan 0.000 0.425 261 A N 4.415 127.342 122.820 0.177 0.000 2.385 261 A HA 0.846 5.166 4.320 -0.000 0.000 0.290 261 A C -0.812 176.875 177.584 0.172 0.000 1.094 261 A CA -0.508 51.628 52.037 0.164 0.000 0.729 261 A CB 1.302 20.380 19.000 0.130 0.000 1.194 261 A HN 0.789 nan 8.150 nan 0.000 0.442 262 Q N 0.341 120.258 119.800 0.194 0.000 2.423 262 Q HA 0.614 4.953 4.340 -0.000 0.000 0.278 262 Q C -1.912 174.201 176.000 0.188 0.000 1.097 262 Q CA -0.701 55.202 55.803 0.166 0.000 0.809 262 Q CB 3.052 31.854 28.738 0.106 0.000 1.391 262 Q HN 0.732 nan 8.270 nan 0.000 0.428 263 Y N 0.819 121.116 120.300 -0.006 0.000 2.421 263 Y HA 0.315 4.865 4.550 -0.000 0.000 0.339 263 Y C -1.307 174.503 175.900 -0.149 0.000 0.996 263 Y CA -0.744 57.287 58.100 -0.115 0.000 1.046 263 Y CB 2.042 40.369 38.460 -0.222 0.000 1.226 263 Y HN 0.523 nan 8.280 nan 0.000 0.445 264 Q N 5.624 124.928 119.800 -0.826 0.000 2.465 264 Q HA 0.372 4.712 4.340 -0.000 0.000 0.237 264 Q C -1.696 173.901 176.000 -0.671 0.000 1.051 264 Q CA -0.214 55.256 55.803 -0.555 0.000 0.874 264 Q CB -0.093 28.396 28.738 -0.414 0.000 1.207 264 Q HN 0.560 nan 8.270 nan 0.000 0.508 265 F N 1.500 121.299 119.950 -0.252 0.000 2.490 265 F HA 0.028 4.554 4.527 -0.000 0.000 0.336 265 F C 1.387 177.117 175.800 -0.116 0.000 1.178 265 F CA 0.366 58.349 58.000 -0.029 0.000 1.301 265 F CB 0.709 39.788 39.000 0.132 0.000 1.175 265 F HN 0.568 nan 8.300 nan 0.000 0.593 266 D N 1.112 121.706 120.400 0.323 0.000 2.183 266 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 266 D C 1.891 178.303 176.300 0.186 0.000 0.969 266 D CA 1.232 55.342 54.000 0.183 0.000 0.842 266 D CB -0.233 40.690 40.800 0.206 0.000 0.957 266 D HN 0.459 nan 8.370 nan 0.000 0.484 267 F N -0.894 119.132 119.950 0.127 0.000 2.771 267 F HA 0.348 4.875 4.527 -0.000 0.000 0.299 267 F C 1.460 177.290 175.800 0.051 0.000 1.177 267 F CA 0.461 58.523 58.000 0.103 0.000 1.450 267 F CB -0.344 38.732 39.000 0.127 0.000 1.114 267 F HN -0.018 nan 8.300 nan 0.000 0.587 268 G N 0.343 108.841 108.800 -0.503 0.000 2.192 268 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 268 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 268 G C -0.461 174.074 174.900 -0.608 0.000 0.999 268 G CA -0.179 44.582 45.100 -0.566 0.000 0.659 268 G HN 0.498 nan 8.290 nan 0.000 0.503 269 L N 1.314 122.119 121.223 -0.697 0.000 2.312 269 L HA 0.829 5.169 4.340 -0.000 0.000 0.281 269 L C 0.555 177.446 176.870 0.035 0.000 1.070 269 L CA -0.748 53.950 54.840 -0.237 0.000 0.805 269 L CB 1.071 42.978 42.059 -0.253 0.000 1.174 269 L HN 0.228 nan 8.230 nan 0.000 0.434 270 R N 6.776 127.341 120.500 0.110 0.000 2.513 270 R HA 0.447 4.787 4.340 -0.000 0.000 0.283 270 R C -2.774 173.621 176.300 0.158 0.000 1.535 270 R CA -1.587 54.598 56.100 0.142 0.000 1.315 270 R CB 0.956 31.346 30.300 0.149 0.000 1.163 270 R HN 0.444 nan 8.270 nan 0.000 0.573 271 P HA 0.014 nan 4.420 nan 0.000 0.269 271 P C -0.851 176.549 177.300 0.167 0.000 1.209 271 P CA 0.002 63.228 63.100 0.210 0.000 0.776 271 P CB 1.564 33.434 31.700 0.284 0.000 0.876 272 S N 2.488 118.274 115.700 0.144 0.000 2.614 272 S HA 0.581 5.050 4.470 -0.000 0.000 0.288 272 S C -1.013 173.673 174.600 0.144 0.000 1.137 272 S CA -0.680 57.597 58.200 0.128 0.000 0.992 272 S CB 0.205 63.459 63.200 0.091 0.000 1.026 272 S HN 0.155 nan 8.310 nan 0.000 0.486 273 I N 3.749 124.411 120.570 0.154 0.000 2.436 273 I HA 0.759 4.929 4.170 -0.000 0.000 0.289 273 I C 0.098 176.330 176.117 0.192 0.000 1.010 273 I CA -0.510 60.893 61.300 0.172 0.000 1.098 273 I CB 1.092 39.187 38.000 0.158 0.000 1.266 273 I HN 0.823 nan 8.210 nan 0.000 0.434 274 A N 6.276 129.234 122.820 0.230 0.000 2.549 274 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 274 A C -2.120 175.636 177.584 0.287 0.000 1.061 274 A CA -0.530 51.649 52.037 0.236 0.000 0.690 274 A CB 1.976 21.099 19.000 0.204 0.000 1.287 274 A HN 0.584 nan 8.150 nan 0.000 0.402 275 Y N 0.653 120.975 120.300 0.036 0.000 2.406 275 Y HA 0.696 5.246 4.550 -0.000 0.000 0.340 275 Y C -0.675 175.035 175.900 -0.318 0.000 0.975 275 Y CA -0.157 57.828 58.100 -0.191 0.000 1.056 275 Y CB 2.319 40.678 38.460 -0.167 0.000 1.210 275 Y HN 0.629 nan 8.280 nan 0.000 0.448 276 T N 7.029 120.784 114.554 -1.332 0.000 2.928 276 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 276 T C -1.604 172.335 174.700 -1.268 0.000 1.000 276 T CA -0.913 60.502 62.100 -1.141 0.000 0.989 276 T CB 1.081 69.299 68.868 -1.083 0.000 1.005 276 T HN 0.574 nan 8.240 nan 0.000 0.442 277 K N 1.965 121.886 120.400 -0.799 0.000 2.565 277 K HA 0.570 4.890 4.320 -0.000 0.000 0.249 277 K C -1.335 175.107 176.600 -0.263 0.000 0.958 277 K CA -0.513 55.468 56.287 -0.510 0.000 0.806 277 K CB 1.540 33.820 32.500 -0.367 0.000 1.194 277 K HN 0.544 nan 8.250 nan 0.000 0.434 278 S N 4.618 120.198 115.700 -0.200 0.000 2.707 278 S HA 0.350 4.820 4.470 -0.000 0.000 0.312 278 S C -1.340 173.218 174.600 -0.071 0.000 1.116 278 S CA -0.855 57.274 58.200 -0.119 0.000 1.078 278 S CB 0.363 63.512 63.200 -0.085 0.000 0.997 278 S HN 0.616 nan 8.310 nan 0.000 0.477 279 K N 2.993 123.361 120.400 -0.053 0.000 2.221 279 K HA 0.830 5.150 4.320 -0.000 0.000 0.258 279 K C -0.488 176.103 176.600 -0.015 0.000 0.944 279 K CA -0.907 55.366 56.287 -0.023 0.000 0.823 279 K CB 1.758 34.255 32.500 -0.005 0.000 1.113 279 K HN 0.424 nan 8.250 nan 0.000 0.431 280 A N 3.297 126.115 122.820 -0.003 0.000 2.306 280 A HA 0.432 4.752 4.320 -0.000 0.000 0.314 280 A C -0.841 176.751 177.584 0.014 0.000 1.164 280 A CA -0.804 51.234 52.037 0.003 0.000 0.822 280 A CB 0.611 19.613 19.000 0.003 0.000 1.130 280 A HN 0.783 nan 8.150 nan 0.000 0.496 281 K N 1.222 121.633 120.400 0.019 0.000 2.324 281 K HA 0.457 4.777 4.320 -0.000 0.000 0.253 281 K C -1.278 175.339 176.600 0.030 0.000 0.932 281 K CA -0.695 55.608 56.287 0.027 0.000 0.799 281 K CB 1.452 33.973 32.500 0.034 0.000 1.154 281 K HN 0.677 nan 8.250 nan 0.000 0.425 282 D N 0.098 120.516 120.400 0.030 0.000 3.091 282 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 282 D C -0.361 175.957 176.300 0.030 0.000 1.129 282 D CA 0.575 54.593 54.000 0.030 0.000 0.913 282 D CB -1.560 39.259 40.800 0.032 0.000 1.101 282 D HN 0.195 nan 8.370 nan 0.000 0.426 283 V N 2.498 122.429 119.914 0.028 0.000 2.441 283 V HA -0.097 4.023 4.120 -0.000 0.000 0.279 283 V C 1.252 177.363 176.094 0.028 0.000 0.990 283 V CA 0.107 62.423 62.300 0.026 0.000 1.116 283 V CB 0.015 31.850 31.823 0.021 0.000 0.977 283 V HN 0.124 nan 8.190 nan 0.000 0.470 284 E N 5.087 125.305 120.200 0.029 0.000 3.288 284 E HA -0.082 4.268 4.350 -0.000 0.000 0.237 284 E C 1.245 177.862 176.600 0.028 0.000 0.958 284 E CA 0.915 57.332 56.400 0.028 0.000 0.947 284 E CB -0.639 29.078 29.700 0.028 0.000 0.896 284 E HN 1.035 nan 8.360 nan 0.000 0.566 285 G N 3.210 112.027 108.800 0.027 0.000 2.659 285 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.212 285 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.212 285 G C 0.804 175.723 174.900 0.032 0.000 1.226 285 G CA 0.074 45.191 45.100 0.029 0.000 0.739 285 G HN 0.433 nan 8.290 nan 0.000 0.528 286 I N 2.233 122.825 120.570 0.036 0.000 2.333 286 I HA 0.407 4.577 4.170 -0.000 0.000 0.246 286 I C 2.488 178.626 176.117 0.035 0.000 1.106 286 I CA 2.537 63.862 61.300 0.041 0.000 1.411 286 I CB -0.756 37.272 38.000 0.046 0.000 1.082 286 I HN 1.648 nan 8.210 nan 0.000 0.420 287 G N -0.137 108.681 108.800 0.031 0.000 3.298 287 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 287 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 287 G C -0.586 174.331 174.900 0.029 0.000 1.681 287 G CA 0.003 45.121 45.100 0.029 0.000 1.094 287 G HN 0.271 nan 8.290 nan 0.000 0.575 288 D N 0.881 121.299 120.400 0.029 0.000 2.344 288 D HA 0.628 5.268 4.640 -0.000 0.000 0.239 288 D C -0.171 176.145 176.300 0.027 0.000 1.064 288 D CA 0.048 54.065 54.000 0.028 0.000 0.829 288 D CB 1.930 42.748 40.800 0.029 0.000 1.129 288 D HN 0.620 nan 8.370 nan 0.000 0.506 289 V N 1.536 121.463 119.914 0.022 0.000 2.760 289 V HA 0.345 4.465 4.120 -0.000 0.000 0.309 289 V C -0.614 175.486 176.094 0.010 0.000 1.077 289 V CA -1.106 61.206 62.300 0.020 0.000 0.910 289 V CB 2.337 34.173 31.823 0.021 0.000 1.008 289 V HN 0.307 nan 8.190 nan 0.000 0.424 290 D N 2.845 123.250 120.400 0.008 0.000 2.312 290 D HA 0.417 5.057 4.640 -0.000 0.000 0.252 290 D C 0.866 177.162 176.300 -0.006 0.000 1.150 290 D CA -0.038 53.958 54.000 -0.006 0.000 0.870 290 D CB 1.838 42.632 40.800 -0.010 0.000 1.153 290 D HN 0.415 nan 8.370 nan 0.000 0.457 291 L N 1.184 122.401 121.223 -0.011 0.000 2.221 291 L HA 0.150 4.489 4.340 -0.000 0.000 0.202 291 L C 0.438 177.318 176.870 0.016 0.000 1.074 291 L CA 0.523 55.366 54.840 0.004 0.000 0.795 291 L CB 0.145 42.216 42.059 0.021 0.000 0.960 291 L HN 0.130 nan 8.230 nan 0.000 0.458 292 V N 0.056 119.959 119.914 -0.019 0.000 2.760 292 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 292 V C -1.183 174.806 176.094 -0.175 0.000 1.077 292 V CA -0.695 61.587 62.300 -0.030 0.000 0.910 292 V CB 1.987 33.792 31.823 -0.030 0.000 1.008 292 V HN 0.236 nan 8.190 nan 0.000 0.424 293 N N 3.433 122.015 118.700 -0.196 0.000 2.839 293 N HA 0.465 5.205 4.740 -0.000 0.000 0.258 293 N C -1.704 173.635 175.510 -0.285 0.000 1.150 293 N CA -0.390 52.448 53.050 -0.352 0.000 0.957 293 N CB 1.714 40.093 38.487 -0.181 0.000 1.560 293 N HN 0.737 nan 8.380 nan 0.000 0.588 294 Y N 0.868 120.867 120.300 -0.502 0.000 2.662 294 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 294 Y C -2.086 173.495 175.900 -0.532 0.000 1.185 294 Y CA -1.482 56.360 58.100 -0.430 0.000 1.074 294 Y CB 0.434 38.615 38.460 -0.464 0.000 1.330 294 Y HN 0.121 nan 8.280 nan 0.000 0.458 295 F N 1.889 121.967 119.950 0.213 0.000 2.443 295 F HA 0.544 5.071 4.527 -0.000 0.000 0.335 295 F C 0.169 176.047 175.800 0.130 0.000 1.104 295 F CA -0.592 57.538 58.000 0.216 0.000 1.013 295 F CB 1.843 40.933 39.000 0.150 0.000 1.136 295 F HN 0.557 nan 8.300 nan 0.000 0.470 296 E N 3.020 123.416 120.200 0.327 0.000 2.191 296 E HA 0.478 4.827 4.350 -0.000 0.000 0.263 296 E C -1.850 174.849 176.600 0.166 0.000 0.881 296 E CA -0.450 56.035 56.400 0.141 0.000 0.757 296 E CB 2.038 31.824 29.700 0.142 0.000 1.147 296 E HN 0.431 nan 8.360 nan 0.000 0.414 297 V N 3.509 123.507 119.914 0.140 0.000 2.444 297 V HA 0.807 4.926 4.120 -0.000 0.000 0.294 297 V C 0.328 176.542 176.094 0.201 0.000 1.022 297 V CA -0.242 62.166 62.300 0.180 0.000 0.850 297 V CB 1.481 33.426 31.823 0.204 0.000 0.992 297 V HN 0.746 nan 8.190 nan 0.000 0.426 298 G N 3.063 111.963 108.800 0.166 0.000 2.608 298 G HA2 0.868 4.828 3.960 -0.000 0.000 0.291 298 G HA3 0.868 4.828 3.960 -0.000 0.000 0.291 298 G C -1.580 173.397 174.900 0.129 0.000 1.425 298 G CA -0.068 45.125 45.100 0.155 0.000 0.787 298 G HN 1.150 nan 8.290 nan 0.000 0.484 299 A N -0.322 122.570 122.820 0.120 0.000 2.517 299 A HA 0.839 5.159 4.320 -0.000 0.000 0.297 299 A C -0.505 177.127 177.584 0.081 0.000 1.050 299 A CA -0.470 51.629 52.037 0.104 0.000 0.694 299 A CB 1.695 20.766 19.000 0.118 0.000 1.277 299 A HN 0.949 nan 8.150 nan 0.000 0.400 300 T N 1.609 116.168 114.554 0.009 0.000 2.824 300 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 300 T C -1.183 173.379 174.700 -0.231 0.000 0.995 300 T CA 0.078 62.099 62.100 -0.133 0.000 1.009 300 T CB 0.719 69.382 68.868 -0.341 0.000 0.955 300 T HN 0.514 nan 8.240 nan 0.000 0.452 301 Y N 3.056 123.108 120.300 -0.414 0.000 2.334 301 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 301 Y C -1.417 174.110 175.900 -0.622 0.000 0.960 301 Y CA -1.281 56.545 58.100 -0.456 0.000 1.164 301 Y CB 0.612 38.829 38.460 -0.406 0.000 1.155 301 Y HN 0.619 nan 8.280 nan 0.000 0.478 302 Y N 7.200 126.990 120.300 -0.850 0.000 2.454 302 Y HA 0.198 4.748 4.550 -0.000 0.000 0.345 302 Y C 0.319 175.785 175.900 -0.725 0.000 0.970 302 Y CA -0.557 57.197 58.100 -0.577 0.000 1.204 302 Y CB 0.206 38.455 38.460 -0.353 0.000 1.122 302 Y HN 0.685 nan 8.280 nan 0.000 0.514 303 F N 1.370 121.257 119.950 -0.107 0.000 2.171 303 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 303 F C 0.828 176.635 175.800 0.013 0.000 1.090 303 F CA 1.137 59.151 58.000 0.023 0.000 1.293 303 F CB -0.237 38.848 39.000 0.142 0.000 1.013 303 F HN 0.605 nan 8.300 nan 0.000 0.486 304 N N -1.450 117.373 118.700 0.205 0.000 3.546 304 N HA 0.059 4.799 4.740 -0.000 0.000 0.362 304 N C -0.049 175.510 175.510 0.082 0.000 1.477 304 N CA -0.399 52.714 53.050 0.104 0.000 0.841 304 N CB -0.025 38.526 38.487 0.107 0.000 2.283 304 N HN -0.066 nan 8.380 nan 0.000 0.497 305 K N -0.891 119.527 120.400 0.030 0.000 2.418 305 K HA 0.267 4.586 4.320 -0.000 0.000 0.195 305 K C 0.120 176.721 176.600 0.001 0.000 1.035 305 K CA 1.003 57.285 56.287 -0.007 0.000 1.003 305 K CB -0.267 32.212 32.500 -0.036 0.000 0.793 305 K HN 0.442 nan 8.250 nan 0.000 0.494 306 N N -0.609 118.100 118.700 0.016 0.000 2.510 306 N HA 0.103 4.843 4.740 -0.000 0.000 0.186 306 N C -0.124 175.353 175.510 -0.054 0.000 1.051 306 N CA -0.161 52.837 53.050 -0.085 0.000 0.877 306 N CB 0.337 38.775 38.487 -0.081 0.000 1.183 306 N HN 0.027 nan 8.380 nan 0.000 0.443 307 M N 0.536 120.215 119.600 0.131 0.000 2.705 307 M HA 0.494 4.974 4.480 -0.000 0.000 0.311 307 M C -1.336 175.172 176.300 0.347 0.000 1.214 307 M CA -0.579 54.875 55.300 0.256 0.000 0.920 307 M CB 1.776 34.550 32.600 0.289 0.000 1.687 307 M HN 0.108 nan 8.290 nan 0.000 0.481 308 S N -0.003 115.931 115.700 0.391 0.000 2.712 308 S HA 0.670 5.140 4.470 -0.000 0.000 0.279 308 S C -1.072 173.634 174.600 0.177 0.000 1.025 308 S CA -0.461 57.855 58.200 0.194 0.000 0.861 308 S CB 0.306 63.454 63.200 -0.086 0.000 1.091 308 S HN 1.152 nan 8.310 nan 0.000 0.457 309 T N -0.739 113.853 114.554 0.064 0.000 2.865 309 T HA 0.906 5.256 4.350 -0.000 0.000 0.294 309 T C -1.208 173.491 174.700 -0.001 0.000 1.119 309 T CA -0.710 61.388 62.100 -0.003 0.000 1.007 309 T CB 1.441 70.346 68.868 0.061 0.000 1.225 309 T HN 2.077 nan 8.240 nan 0.000 0.515 310 Y N -1.890 118.397 120.300 -0.022 0.000 2.592 310 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 310 Y C -1.995 173.912 175.900 0.013 0.000 1.136 310 Y CA -1.645 56.433 58.100 -0.037 0.000 1.042 310 Y CB 0.795 39.207 38.460 -0.080 0.000 1.325 310 Y HN 0.561 nan 8.280 nan 0.000 0.457 311 V N 2.521 122.575 119.914 0.234 0.000 2.444 311 V HA 0.413 4.533 4.120 -0.000 0.000 0.294 311 V C -1.263 174.977 176.094 0.244 0.000 1.022 311 V CA -0.391 62.030 62.300 0.203 0.000 0.850 311 V CB 1.440 33.331 31.823 0.113 0.000 0.992 311 V HN 0.802 nan 8.190 nan 0.000 0.426 312 D N 3.144 123.703 120.400 0.265 0.000 2.408 312 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 312 D C -1.555 174.959 176.300 0.356 0.000 1.075 312 D CA -0.245 53.892 54.000 0.227 0.000 0.832 312 D CB 1.469 42.299 40.800 0.050 0.000 1.162 312 D HN 0.431 nan 8.370 nan 0.000 0.515 313 Y N 5.318 125.704 120.300 0.144 0.000 2.326 313 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 313 Y C -1.263 174.637 175.900 -0.000 0.000 0.962 313 Y CA -1.278 56.879 58.100 0.095 0.000 1.167 313 Y CB 0.662 39.167 38.460 0.075 0.000 1.148 313 Y HN 0.238 nan 8.280 nan 0.000 0.463 314 I N 8.307 128.610 120.570 -0.446 0.000 2.312 314 I HA 0.263 4.432 4.170 -0.000 0.000 0.290 314 I C -0.137 175.507 176.117 -0.788 0.000 1.008 314 I CA -0.669 60.185 61.300 -0.743 0.000 1.226 314 I CB 1.020 38.324 38.000 -1.161 0.000 1.371 314 I HN 0.601 nan 8.210 nan 0.000 0.468 315 I N 6.015 126.238 120.570 -0.579 0.000 2.256 315 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 315 I C 0.661 176.712 176.117 -0.110 0.000 1.127 315 I CA -0.341 60.760 61.300 -0.332 0.000 1.247 315 I CB -0.163 37.755 38.000 -0.137 0.000 1.460 315 I HN 0.429 nan 8.210 nan 0.000 0.511 316 N N 5.194 123.812 118.700 -0.137 0.000 2.438 316 N HA -0.012 4.728 4.740 -0.000 0.000 0.267 316 N C 0.821 176.352 175.510 0.035 0.000 1.222 316 N CA 0.268 53.286 53.050 -0.054 0.000 0.930 316 N CB 0.863 39.326 38.487 -0.040 0.000 1.083 316 N HN 0.401 nan 8.380 nan 0.000 0.476 317 Q N 2.353 122.186 119.800 0.054 0.000 2.403 317 Q HA 0.175 4.514 4.340 -0.000 0.000 0.203 317 Q C 0.113 176.142 176.000 0.049 0.000 0.932 317 Q CA 0.031 55.880 55.803 0.077 0.000 0.945 317 Q CB 0.398 29.179 28.738 0.072 0.000 1.045 317 Q HN 0.585 nan 8.270 nan 0.000 0.511 318 I N 2.997 123.590 120.570 0.038 0.000 2.575 318 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 318 I C 0.793 176.940 176.117 0.049 0.000 1.085 318 I CA -0.097 61.227 61.300 0.040 0.000 1.403 318 I CB 0.475 38.502 38.000 0.044 0.000 1.409 318 I HN 0.134 nan 8.210 nan 0.000 0.557 319 D N 3.549 123.980 120.400 0.051 0.000 2.440 319 D HA 0.123 4.763 4.640 -0.000 0.000 0.258 319 D C 0.688 177.023 176.300 0.059 0.000 1.092 319 D CA -0.436 53.596 54.000 0.054 0.000 1.016 319 D CB 1.149 41.981 40.800 0.053 0.000 1.141 319 D HN 0.462 nan 8.370 nan 0.000 0.552 320 S N -0.926 114.810 115.700 0.060 0.000 2.603 320 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 320 S C 0.486 175.138 174.600 0.086 0.000 0.972 320 S CA 0.288 58.530 58.200 0.070 0.000 0.935 320 S CB -0.164 63.073 63.200 0.062 0.000 0.769 320 S HN 0.395 nan 8.310 nan 0.000 0.536 321 D N 1.922 122.368 120.400 0.077 0.000 2.342 321 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 321 D C 0.092 176.456 176.300 0.106 0.000 1.101 321 D CA -0.096 53.954 54.000 0.083 0.000 0.837 321 D CB -0.425 40.409 40.800 0.057 0.000 0.938 321 D HN 0.402 nan 8.370 nan 0.000 0.508 322 N N 1.825 120.589 118.700 0.106 0.000 2.359 322 N HA -0.104 4.636 4.740 -0.000 0.000 0.261 322 N C 1.071 176.676 175.510 0.159 0.000 1.267 322 N CA 0.217 53.324 53.050 0.096 0.000 0.864 322 N CB 0.718 39.238 38.487 0.054 0.000 1.063 322 N HN -0.134 nan 8.380 nan 0.000 0.474 323 K N 3.770 124.252 120.400 0.137 0.000 2.362 323 K HA -0.029 4.290 4.320 -0.000 0.000 0.200 323 K C 1.342 178.061 176.600 0.198 0.000 1.046 323 K CA 0.713 57.118 56.287 0.196 0.000 0.952 323 K CB 0.180 32.749 32.500 0.116 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -1.027 120.218 121.223 0.036 0.000 2.556 324 L HA 0.139 4.478 4.340 -0.000 0.000 0.226 324 L C 0.977 177.634 176.870 -0.354 0.000 1.089 324 L CA 0.456 55.231 54.840 -0.109 0.000 0.864 324 L CB 0.207 42.220 42.059 -0.077 0.000 1.067 324 L HN 0.328 nan 8.230 nan 0.000 0.477 325 G N 0.487 109.098 108.800 -0.314 0.000 2.141 325 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 325 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 325 G C 0.238 175.020 174.900 -0.196 0.000 0.984 325 G CA -0.064 44.784 45.100 -0.420 0.000 0.660 325 G HN 0.041 nan 8.290 nan 0.000 0.525 326 V N 1.401 121.247 119.914 -0.113 0.000 2.617 326 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 326 V C 1.816 177.894 176.094 -0.027 0.000 1.040 326 V CA 0.589 62.852 62.300 -0.061 0.000 1.149 326 V CB 0.548 32.357 31.823 -0.024 0.000 0.914 326 V HN 0.995 nan 8.190 nan 0.000 0.487 327 G N 3.938 112.722 108.800 -0.026 0.000 2.368 327 G HA2 0.199 4.158 3.960 -0.000 0.000 0.233 327 G HA3 0.199 4.158 3.960 -0.000 0.000 0.233 327 G C 0.862 175.784 174.900 0.038 0.000 1.267 327 G CA 0.283 45.384 45.100 0.002 0.000 0.873 327 G HN 1.145 nan 8.290 nan 0.000 0.539 328 S N 0.065 115.792 115.700 0.044 0.000 2.603 328 S HA 0.177 4.647 4.470 -0.000 0.000 0.232 328 S C 0.154 174.785 174.600 0.052 0.000 1.016 328 S CA -0.344 57.887 58.200 0.052 0.000 0.976 328 S CB 0.573 63.804 63.200 0.052 0.000 0.921 328 S HN 0.468 nan 8.310 nan 0.000 0.516 329 D N 2.552 122.985 120.400 0.054 0.000 2.348 329 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 329 D C -0.614 175.714 176.300 0.046 0.000 1.110 329 D CA -0.142 53.892 54.000 0.056 0.000 0.967 329 D CB 0.803 41.642 40.800 0.064 0.000 1.139 329 D HN 0.137 nan 8.370 nan 0.000 0.466 330 D N -0.449 119.979 120.400 0.047 0.000 2.329 330 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 330 D C -0.340 175.999 176.300 0.065 0.000 1.111 330 D CA 0.166 54.171 54.000 0.009 0.000 0.941 330 D CB 0.885 41.722 40.800 0.062 0.000 1.169 330 D HN 0.028 nan 8.370 nan 0.000 0.441 331 T N 0.118 114.679 114.554 0.012 0.000 2.991 331 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 331 T C -0.663 174.162 174.700 0.208 0.000 1.015 331 T CA -0.613 61.535 62.100 0.080 0.000 1.007 331 T CB 1.386 70.220 68.868 -0.057 0.000 1.034 331 T HN -0.011 nan 8.240 nan 0.000 0.446 332 V N 2.418 122.542 119.914 0.349 0.000 2.483 332 V HA 0.844 4.964 4.120 -0.000 0.000 0.295 332 V C 0.063 176.381 176.094 0.372 0.000 1.035 332 V CA -0.790 61.763 62.300 0.422 0.000 0.896 332 V CB 1.538 33.557 31.823 0.326 0.000 0.986 332 V HN 1.088 nan 8.190 nan 0.000 0.447 333 A N 4.542 127.549 122.820 0.312 0.000 2.331 333 A HA 0.853 5.173 4.320 -0.000 0.000 0.320 333 A C -0.912 176.824 177.584 0.253 0.000 1.138 333 A CA -0.527 51.632 52.037 0.203 0.000 0.790 333 A CB 1.531 20.464 19.000 -0.112 0.000 1.206 333 A HN 0.649 nan 8.150 nan 0.000 0.470 334 V N 1.949 122.023 119.914 0.267 0.000 2.448 334 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 334 V C 0.583 176.630 176.094 -0.077 0.000 1.025 334 V CA 0.019 62.392 62.300 0.121 0.000 0.859 334 V CB 1.663 33.639 31.823 0.255 0.000 0.988 334 V HN 1.215 nan 8.190 nan 0.000 0.431 335 G N 3.730 112.228 108.800 -0.503 0.000 2.571 335 G HA2 0.770 4.729 3.960 -0.000 0.000 0.304 335 G HA3 0.770 4.729 3.960 -0.000 0.000 0.304 335 G C -1.519 173.066 174.900 -0.525 0.000 1.314 335 G CA -0.548 44.133 45.100 -0.697 0.000 0.975 335 G HN 0.728 nan 8.290 nan 0.000 0.485 336 I N 2.048 122.479 120.570 -0.231 0.000 2.476 336 I HA 0.520 4.690 4.170 -0.000 0.000 0.281 336 I C -1.299 174.820 176.117 0.003 0.000 1.040 336 I CA -0.777 60.482 61.300 -0.068 0.000 1.094 336 I CB 1.508 39.507 38.000 -0.002 0.000 1.219 336 I HN 0.190 nan 8.210 nan 0.000 0.450 337 V N 8.256 128.209 119.914 0.066 0.000 2.378 337 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 337 V C -0.703 175.488 176.094 0.161 0.000 1.016 337 V CA -0.556 61.803 62.300 0.100 0.000 0.840 337 V CB 1.432 33.332 31.823 0.129 0.000 0.994 337 V HN 0.619 nan 8.190 nan 0.000 0.431 338 Y N 5.315 125.647 120.300 0.054 0.000 2.376 338 Y HA 0.723 5.273 4.550 -0.000 0.000 0.325 338 Y C 0.022 175.980 175.900 0.097 0.000 1.199 338 Y CA -0.298 57.853 58.100 0.086 0.000 1.206 338 Y CB 1.467 39.973 38.460 0.076 0.000 1.229 338 Y HN 0.735 nan 8.280 nan 0.000 0.480 339 Q N 5.052 124.349 119.800 -0.838 0.000 2.527 339 Q HA 0.458 4.798 4.340 -0.000 0.000 0.280 339 Q C -2.092 173.615 176.000 -0.489 0.000 0.977 339 Q CA -0.911 54.617 55.803 -0.458 0.000 0.837 339 Q CB 2.092 30.704 28.738 -0.209 0.000 1.454 339 Q HN 0.684 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.830 119.950 -0.200 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.961 58.000 -0.065 0.000 1.383 340 F CB 0.000 39.044 39.000 0.072 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574