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 3o0e_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 0.000 177.708 177.584 0.207 0.000 1.274 1 A CA 0.000 52.178 52.037 0.235 0.000 0.836 1 A CB 0.000 19.229 19.000 0.381 0.000 0.831 2 E N 2.217 122.504 120.200 0.146 0.000 2.217 2 E HA 0.395 4.744 4.350 -0.001 0.000 0.279 2 E C 0.545 177.225 176.600 0.134 0.000 1.068 2 E CA 0.050 56.530 56.400 0.133 0.000 0.882 2 E CB 0.233 29.987 29.700 0.090 0.000 1.039 2 E HN 0.743 nan 8.360 nan 0.000 0.418 3 I N 2.291 122.958 120.570 0.162 0.000 4.227 3 I HA 0.351 4.520 4.170 -0.001 0.000 0.334 3 I C -0.634 175.605 176.117 0.203 0.000 1.341 3 I CA -0.484 60.910 61.300 0.157 0.000 1.123 3 I CB 0.464 38.560 38.000 0.160 0.000 1.097 3 I HN 0.348 nan 8.210 nan 0.000 0.399 4 Y N 1.519 121.848 120.300 0.048 0.000 2.513 4 Y HA 0.607 5.156 4.550 -0.001 0.000 0.340 4 Y C -1.685 174.236 175.900 0.036 0.000 1.055 4 Y CA -1.130 56.989 58.100 0.032 0.000 1.020 4 Y CB 1.555 40.026 38.460 0.017 0.000 1.301 4 Y HN 0.052 nan 8.280 nan 0.000 0.453 5 N N 5.314 123.661 118.700 -0.587 0.000 2.699 5 N HA 0.303 5.043 4.740 -0.001 0.000 0.271 5 N C -2.114 173.097 175.510 -0.499 0.000 1.216 5 N CA -0.362 52.462 53.050 -0.377 0.000 0.844 5 N CB 1.111 39.511 38.487 -0.145 0.000 1.462 5 N HN 0.798 nan 8.380 nan 0.000 0.555 6 K N 1.611 121.752 120.400 -0.432 0.000 2.569 6 K HA 0.193 4.513 4.320 -0.001 0.000 0.259 6 K C -1.359 175.236 176.600 -0.009 0.000 0.932 6 K CA -0.468 55.680 56.287 -0.233 0.000 0.833 6 K CB 1.357 33.675 32.500 -0.303 0.000 1.340 6 K HN 0.415 nan 8.250 nan 0.000 0.429 7 D N 1.708 122.115 120.400 0.012 0.000 2.699 7 D HA -0.183 4.456 4.640 -0.001 0.000 0.239 7 D C 0.754 177.092 176.300 0.065 0.000 1.136 7 D CA 1.609 55.639 54.000 0.050 0.000 0.668 7 D CB -1.137 39.708 40.800 0.076 0.000 1.060 7 D HN 1.002 nan 8.370 nan 0.000 0.429 8 G N -0.310 108.517 108.800 0.045 0.000 2.216 8 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.269 8 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.269 8 G C 0.295 175.246 174.900 0.085 0.000 0.981 8 G CA 0.601 45.734 45.100 0.056 0.000 0.658 8 G HN 0.669 nan 8.290 nan 0.000 0.539 9 N N 0.757 119.528 118.700 0.119 0.000 2.422 9 N HA 0.493 5.233 4.740 -0.001 0.000 0.264 9 N C 0.096 175.729 175.510 0.205 0.000 1.063 9 N CA -0.267 52.883 53.050 0.167 0.000 0.959 9 N CB 0.396 39.000 38.487 0.196 0.000 1.087 9 N HN 0.636 nan 8.380 nan 0.000 0.483 10 K N 0.853 121.360 120.400 0.179 0.000 2.318 10 K HA 0.685 5.004 4.320 -0.001 0.000 0.249 10 K C -1.402 175.322 176.600 0.205 0.000 0.942 10 K CA -0.998 55.401 56.287 0.186 0.000 0.808 10 K CB 1.776 34.341 32.500 0.109 0.000 1.189 10 K HN 0.098 nan 8.250 nan 0.000 0.428 11 V N 1.867 121.918 119.914 0.228 0.000 2.482 11 V HA 0.171 4.290 4.120 -0.001 0.000 0.295 11 V C -1.130 175.092 176.094 0.213 0.000 1.026 11 V CA -0.734 61.689 62.300 0.204 0.000 0.856 11 V CB 1.571 33.478 31.823 0.141 0.000 1.001 11 V HN 0.890 nan 8.190 nan 0.000 0.424 12 D N 4.441 124.986 120.400 0.242 0.000 2.274 12 D HA 0.340 4.980 4.640 -0.001 0.000 0.239 12 D C -0.881 175.631 176.300 0.353 0.000 1.104 12 D CA -0.340 53.814 54.000 0.257 0.000 0.840 12 D CB 1.930 42.856 40.800 0.210 0.000 1.100 12 D HN 0.405 nan 8.370 nan 0.000 0.477 13 L N 6.649 128.063 121.223 0.318 0.000 2.272 13 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 13 L C -1.355 175.707 176.870 0.319 0.000 1.032 13 L CA -0.532 54.502 54.840 0.323 0.000 0.810 13 L CB 0.593 42.829 42.059 0.296 0.000 1.205 13 L HN 0.317 nan 8.230 nan 0.000 0.422 14 Y N 2.997 123.298 120.300 0.001 0.000 2.545 14 Y HA 1.012 5.561 4.550 -0.001 0.000 0.348 14 Y C -0.156 175.328 175.900 -0.692 0.000 1.002 14 Y CA -0.612 57.198 58.100 -0.482 0.000 1.039 14 Y CB 1.688 39.974 38.460 -0.290 0.000 1.271 14 Y HN 0.734 nan 8.280 nan 0.000 0.467 15 G N 1.351 109.416 108.800 -1.225 0.000 2.488 15 G HA2 0.606 4.566 3.960 -0.001 0.000 0.301 15 G HA3 0.606 4.566 3.960 -0.001 0.000 0.301 15 G C -2.210 172.468 174.900 -0.370 0.000 1.339 15 G CA -1.204 43.532 45.100 -0.605 0.000 0.803 15 G HN 1.050 nan 8.290 nan 0.000 0.482 16 K N -2.003 118.387 120.400 -0.016 0.000 2.587 16 K HA 0.759 5.079 4.320 -0.001 0.000 0.276 16 K C -1.196 175.443 176.600 0.066 0.000 0.956 16 K CA -0.745 55.568 56.287 0.042 0.000 0.857 16 K CB 1.944 34.416 32.500 -0.048 0.000 1.431 16 K HN 1.402 nan 8.250 nan 0.000 0.420 17 A N 1.975 124.851 122.820 0.093 0.000 2.293 17 A HA 0.557 4.877 4.320 -0.001 0.000 0.312 17 A C -0.969 176.562 177.584 -0.089 0.000 1.309 17 A CA -0.766 51.274 52.037 0.005 0.000 0.839 17 A CB 0.895 19.945 19.000 0.084 0.000 1.155 17 A HN 0.399 nan 8.150 nan 0.000 0.501 18 V N 2.930 122.658 119.914 -0.311 0.000 2.318 18 V HA 0.508 4.628 4.120 -0.001 0.000 0.271 18 V C 1.020 176.993 176.094 -0.201 0.000 1.030 18 V CA -0.218 61.895 62.300 -0.311 0.000 0.844 18 V CB 1.165 32.614 31.823 -0.623 0.000 1.015 18 V HN 0.991 nan 8.190 nan 0.000 0.460 19 G N 4.708 113.458 108.800 -0.084 0.000 2.364 19 G HA2 0.526 4.486 3.960 -0.001 0.000 0.267 19 G HA3 0.526 4.486 3.960 -0.001 0.000 0.267 19 G C -1.062 173.831 174.900 -0.011 0.000 1.233 19 G CA -0.084 44.995 45.100 -0.035 0.000 0.885 19 G HN 0.553 nan 8.290 nan 0.000 0.490 20 L N 1.930 123.163 121.223 0.018 0.000 2.482 20 L HA 0.629 4.968 4.340 -0.001 0.000 0.263 20 L C -1.152 175.744 176.870 0.044 0.000 0.957 20 L CA -0.863 54.015 54.840 0.063 0.000 0.836 20 L CB 2.309 44.433 42.059 0.108 0.000 1.324 20 L HN 0.697 nan 8.230 nan 0.000 0.406 21 H N 2.836 121.926 119.070 0.033 0.000 2.679 21 H HA 0.643 5.199 4.556 -0.001 0.000 0.360 21 H C -1.594 173.739 175.328 0.007 0.000 1.105 21 H CA -0.430 55.550 56.048 -0.114 0.000 1.196 21 H CB 1.416 31.036 29.762 -0.237 0.000 1.636 21 H HN 0.491 nan 8.280 nan 0.000 0.531 22 Y N 3.662 123.783 120.300 -0.298 0.000 2.360 22 Y HA 0.336 4.885 4.550 -0.001 0.000 0.337 22 Y C -0.907 174.811 175.900 -0.303 0.000 1.039 22 Y CA -1.180 56.841 58.100 -0.132 0.000 1.109 22 Y CB 0.815 39.250 38.460 -0.042 0.000 1.201 22 Y HN 0.504 nan 8.280 nan 0.000 0.458 23 F N 1.325 121.445 119.950 0.284 0.000 2.477 23 F HA 0.634 5.160 4.527 -0.001 0.000 0.335 23 F C -0.036 175.802 175.800 0.062 0.000 1.130 23 F CA -0.382 57.718 58.000 0.166 0.000 0.948 23 F CB 1.896 40.949 39.000 0.088 0.000 1.154 23 F HN 0.249 nan 8.300 nan 0.000 0.439 24 S N 2.115 117.952 115.700 0.229 0.000 2.579 24 S HA 0.449 4.919 4.470 -0.001 0.000 0.272 24 S C -1.101 173.575 174.600 0.127 0.000 1.141 24 S CA -1.249 57.029 58.200 0.130 0.000 0.843 24 S CB 2.165 65.417 63.200 0.088 0.000 1.122 24 S HN 0.267 nan 8.310 nan 0.000 0.468 25 K N 1.196 121.652 120.400 0.093 0.000 2.202 25 K HA 0.590 4.910 4.320 -0.001 0.000 0.264 25 K C 1.043 177.685 176.600 0.071 0.000 1.010 25 K CA 0.762 57.099 56.287 0.083 0.000 0.940 25 K CB 0.607 33.149 32.500 0.069 0.000 0.983 25 K HN 1.034 nan 8.250 nan 0.000 0.475 26 G N 2.432 111.271 108.800 0.066 0.000 2.539 26 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.256 26 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.256 26 G C 0.531 175.463 174.900 0.054 0.000 1.233 26 G CA 0.441 45.573 45.100 0.054 0.000 0.936 26 G HN 0.687 nan 8.290 nan 0.000 0.571 27 N N 1.352 120.076 118.700 0.040 0.000 2.520 27 N HA 0.323 5.063 4.740 -0.001 0.000 0.185 27 N C 1.946 177.477 175.510 0.034 0.000 1.068 27 N CA 1.882 54.952 53.050 0.032 0.000 0.911 27 N CB -0.320 38.179 38.487 0.019 0.000 0.961 27 N HN 2.413 nan 8.380 nan 0.000 0.446 28 G N -0.071 108.754 108.800 0.042 0.000 2.143 28 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.248 28 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.248 28 G C 0.590 175.506 174.900 0.025 0.000 0.991 28 G CA 0.471 45.598 45.100 0.044 0.000 0.689 28 G HN 0.492 nan 8.290 nan 0.000 0.522 29 E N -0.593 119.616 120.200 0.015 0.000 2.274 29 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 29 E C 1.893 178.490 176.600 -0.006 0.000 0.996 29 E CA 0.929 57.328 56.400 -0.001 0.000 0.840 29 E CB -0.005 29.691 29.700 -0.006 0.000 0.772 29 E HN 0.461 nan 8.360 nan 0.000 0.491 30 N N 0.194 118.899 118.700 0.009 0.000 2.276 30 N HA 0.017 4.757 4.740 -0.001 0.000 0.212 30 N C -0.806 174.720 175.510 0.026 0.000 1.127 30 N CA -0.057 53.000 53.050 0.011 0.000 0.834 30 N CB 0.493 38.993 38.487 0.023 0.000 1.014 30 N HN -0.146 nan 8.380 nan 0.000 0.491 31 S N -0.761 114.954 115.700 0.026 0.000 2.730 31 S HA 0.137 4.606 4.470 -0.001 0.000 0.284 31 S C 0.496 175.122 174.600 0.045 0.000 1.153 31 S CA -0.634 57.590 58.200 0.041 0.000 0.995 31 S CB 0.697 63.920 63.200 0.038 0.000 1.058 31 S HN 0.323 nan 8.310 nan 0.000 0.552 32 Y N 1.297 121.539 120.300 -0.096 0.000 2.184 32 Y HA 0.082 4.631 4.550 -0.001 0.000 0.290 32 Y C 1.971 177.784 175.900 -0.145 0.000 1.129 32 Y CA 2.008 60.020 58.100 -0.146 0.000 1.144 32 Y CB -0.733 37.564 38.460 -0.273 0.000 0.995 32 Y HN 0.689 nan 8.280 nan 0.000 0.513 33 G N -1.287 107.404 108.800 -0.182 0.000 2.743 33 G HA2 0.423 4.382 3.960 -0.001 0.000 0.206 33 G HA3 0.423 4.382 3.960 -0.001 0.000 0.206 33 G C 0.552 175.538 174.900 0.144 0.000 1.115 33 G CA 0.427 45.446 45.100 -0.137 0.000 0.782 33 G HN 0.905 nan 8.290 nan 0.000 0.524 34 G N -0.386 108.472 108.800 0.098 0.000 2.526 34 G HA2 0.120 4.080 3.960 -0.001 0.000 0.250 34 G HA3 0.120 4.080 3.960 -0.001 0.000 0.250 34 G C -1.149 173.839 174.900 0.146 0.000 1.289 34 G CA -0.098 45.066 45.100 0.107 0.000 0.947 34 G HN 0.964 nan 8.290 nan 0.000 0.517 35 N N -0.259 118.488 118.700 0.078 0.000 2.406 35 N HA 0.745 5.485 4.740 -0.001 0.000 0.283 35 N C 0.099 175.565 175.510 -0.072 0.000 1.074 35 N CA 1.648 54.727 53.050 0.049 0.000 0.916 35 N CB 1.609 40.139 38.487 0.073 0.000 1.639 35 N HN 2.512 nan 8.380 nan 0.000 0.485 36 G N 1.674 110.333 108.800 -0.236 0.000 2.298 36 G HA2 0.009 3.968 3.960 -0.001 0.000 0.309 36 G HA3 0.009 3.968 3.960 -0.001 0.000 0.309 36 G C -1.675 172.632 174.900 -0.989 0.000 1.279 36 G CA -0.727 44.084 45.100 -0.480 0.000 1.042 36 G HN 0.712 nan 8.290 nan 0.000 0.480 37 D N 0.149 120.116 120.400 -0.722 0.000 2.425 37 D HA 0.524 5.163 4.640 -0.001 0.000 0.247 37 D C 1.257 177.315 176.300 -0.403 0.000 1.147 37 D CA 0.087 53.763 54.000 -0.539 0.000 0.879 37 D CB 0.540 41.192 40.800 -0.246 0.000 1.179 37 D HN 0.294 nan 8.370 nan 0.000 0.456 38 M N 1.883 121.265 119.600 -0.363 0.000 2.410 38 M HA 0.078 4.557 4.480 -0.001 0.000 0.376 38 M C 0.010 176.262 176.300 -0.079 0.000 1.051 38 M CA -0.242 54.853 55.300 -0.342 0.000 0.949 38 M CB -0.392 31.761 32.600 -0.745 0.000 1.577 38 M HN 0.222 nan 8.290 nan 0.000 0.560 39 T N 2.993 117.523 114.554 -0.040 0.000 2.891 39 T HA 0.098 4.447 4.350 -0.001 0.000 0.296 39 T C -0.407 174.374 174.700 0.135 0.000 1.025 39 T CA 0.912 63.029 62.100 0.028 0.000 1.149 39 T CB -0.217 68.643 68.868 -0.014 0.000 1.007 39 T HN 0.406 nan 8.240 nan 0.000 0.528 40 Y N -0.265 120.030 120.300 -0.008 0.000 2.670 40 Y HA 0.765 5.315 4.550 -0.001 0.000 0.334 40 Y C -0.914 175.026 175.900 0.067 0.000 1.185 40 Y CA -1.828 56.285 58.100 0.023 0.000 1.053 40 Y CB 0.836 39.290 38.460 -0.010 0.000 1.298 40 Y HN 0.737 nan 8.280 nan 0.000 0.459 41 A N 1.894 124.814 122.820 0.167 0.000 2.479 41 A HA 0.963 5.282 4.320 -0.001 0.000 0.296 41 A C -1.262 176.517 177.584 0.325 0.000 1.121 41 A CA -1.222 50.892 52.037 0.127 0.000 0.743 41 A CB 1.865 20.950 19.000 0.141 0.000 1.323 41 A HN 0.686 nan 8.150 nan 0.000 0.415 42 R N 0.530 121.169 120.500 0.231 0.000 2.744 42 R HA 0.650 4.990 4.340 -0.001 0.000 0.279 42 R C -1.845 174.540 176.300 0.141 0.000 0.977 42 R CA -0.724 55.490 56.100 0.190 0.000 0.906 42 R CB 1.982 32.348 30.300 0.110 0.000 1.197 42 R HN 0.564 nan 8.270 nan 0.000 0.463 43 L N 0.469 121.740 121.223 0.079 0.000 2.409 43 L HA 0.830 5.169 4.340 -0.001 0.000 0.262 43 L C -0.310 176.290 176.870 -0.450 0.000 0.992 43 L CA -0.214 54.607 54.840 -0.031 0.000 0.817 43 L CB 2.188 44.444 42.059 0.330 0.000 1.350 43 L HN 0.835 nan 8.230 nan 0.000 0.411 44 G N 2.086 110.460 108.800 -0.710 0.000 2.506 44 G HA2 0.571 4.530 3.960 -0.001 0.000 0.292 44 G HA3 0.571 4.530 3.960 -0.001 0.000 0.292 44 G C -2.016 172.556 174.900 -0.546 0.000 1.425 44 G CA -0.514 44.083 45.100 -0.840 0.000 0.788 44 G HN 0.529 nan 8.290 nan 0.000 0.490 45 F N -1.038 118.891 119.950 -0.034 0.000 2.576 45 F HA 0.891 5.418 4.527 -0.001 0.000 0.313 45 F C -0.716 175.279 175.800 0.324 0.000 1.078 45 F CA -1.494 56.619 58.000 0.188 0.000 0.921 45 F CB 2.196 41.302 39.000 0.176 0.000 1.232 45 F HN 0.349 nan 8.300 nan 0.000 0.459 46 K N 1.946 122.677 120.400 0.553 0.000 2.463 46 K HA 0.661 4.980 4.320 -0.001 0.000 0.255 46 K C -0.663 176.144 176.600 0.344 0.000 0.942 46 K CA -0.927 55.566 56.287 0.342 0.000 0.814 46 K CB 2.172 34.795 32.500 0.205 0.000 1.122 46 K HN 1.064 nan 8.250 nan 0.000 0.425 47 G N 1.909 110.907 108.800 0.329 0.000 2.495 47 G HA2 0.458 4.417 3.960 -0.001 0.000 0.318 47 G HA3 0.458 4.417 3.960 -0.001 0.000 0.318 47 G C -1.409 173.632 174.900 0.235 0.000 1.257 47 G CA -0.282 44.977 45.100 0.266 0.000 0.962 47 G HN 0.547 nan 8.290 nan 0.000 0.483 48 E N 0.197 120.514 120.200 0.196 0.000 2.290 48 E HA 0.534 4.884 4.350 -0.001 0.000 0.274 48 E C -1.451 175.245 176.600 0.159 0.000 0.889 48 E CA -0.610 55.905 56.400 0.192 0.000 0.760 48 E CB 2.391 32.183 29.700 0.153 0.000 1.206 48 E HN 0.430 nan 8.360 nan 0.000 0.419 49 T N 2.918 117.567 114.554 0.159 0.000 2.848 49 T HA 0.224 4.574 4.350 -0.001 0.000 0.285 49 T C -1.060 173.711 174.700 0.119 0.000 0.995 49 T CA -0.664 61.513 62.100 0.129 0.000 0.970 49 T CB 1.341 70.277 68.868 0.114 0.000 0.976 49 T HN 0.331 nan 8.240 nan 0.000 0.441 50 Q N 5.036 124.896 119.800 0.100 0.000 2.402 50 Q HA 0.269 4.608 4.340 -0.001 0.000 0.238 50 Q C 1.072 177.122 176.000 0.082 0.000 1.126 50 Q CA -0.019 55.838 55.803 0.090 0.000 0.904 50 Q CB 0.771 29.553 28.738 0.074 0.000 1.357 50 Q HN 0.758 nan 8.270 nan 0.000 0.491 51 I N 1.663 122.285 120.570 0.087 0.000 2.406 51 I HA -0.237 3.932 4.170 -0.001 0.000 0.249 51 I C 0.561 176.717 176.117 0.065 0.000 1.122 51 I CA 0.969 62.312 61.300 0.071 0.000 1.431 51 I CB 0.109 38.149 38.000 0.066 0.000 1.087 51 I HN 0.573 nan 8.210 nan 0.000 0.424 52 N N -2.357 116.390 118.700 0.079 0.000 3.441 52 N HA -0.008 4.731 4.740 -0.001 0.000 0.313 52 N C 0.517 176.083 175.510 0.092 0.000 1.526 52 N CA -0.026 53.071 53.050 0.078 0.000 0.871 52 N CB 0.179 38.710 38.487 0.073 0.000 1.779 52 N HN -0.165 nan 8.380 nan 0.000 0.529 53 S N -1.638 114.116 115.700 0.090 0.000 2.419 53 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 53 S C 0.299 174.964 174.600 0.108 0.000 1.019 53 S CA 1.645 59.897 58.200 0.086 0.000 0.982 53 S CB -0.525 62.719 63.200 0.072 0.000 0.789 53 S HN 0.566 nan 8.310 nan 0.000 0.490 54 D N 0.232 120.729 120.400 0.161 0.000 2.525 54 D HA 0.265 4.904 4.640 -0.001 0.000 0.248 54 D C 0.234 176.703 176.300 0.281 0.000 1.000 54 D CA -0.091 54.043 54.000 0.222 0.000 0.923 54 D CB -0.303 40.702 40.800 0.341 0.000 1.101 54 D HN 0.322 nan 8.370 nan 0.000 0.493 55 L N 1.759 123.132 121.223 0.250 0.000 2.331 55 L HA 0.271 4.611 4.340 -0.001 0.000 0.278 55 L C -0.548 176.417 176.870 0.158 0.000 1.106 55 L CA 0.599 55.554 54.840 0.192 0.000 0.824 55 L CB 1.091 43.193 42.059 0.070 0.000 1.142 55 L HN -0.197 nan 8.230 nan 0.000 0.443 56 T N 4.065 118.729 114.554 0.184 0.000 2.879 56 T HA 0.657 5.006 4.350 -0.001 0.000 0.290 56 T C -0.028 174.819 174.700 0.246 0.000 0.993 56 T CA -0.474 61.741 62.100 0.192 0.000 0.975 56 T CB 1.472 70.453 68.868 0.188 0.000 0.981 56 T HN 0.809 nan 8.240 nan 0.000 0.439 57 G N 1.971 110.897 108.800 0.210 0.000 2.389 57 G HA2 0.689 4.649 3.960 -0.001 0.000 0.317 57 G HA3 0.689 4.649 3.960 -0.001 0.000 0.317 57 G C -1.284 173.792 174.900 0.292 0.000 1.137 57 G CA -0.713 44.503 45.100 0.193 0.000 0.870 57 G HN 0.756 nan 8.290 nan 0.000 0.496 58 Y N -0.942 119.438 120.300 0.133 0.000 2.571 58 Y HA 0.813 5.363 4.550 -0.000 0.000 0.341 58 Y C -0.050 175.941 175.900 0.151 0.000 1.076 58 Y CA -1.316 56.871 58.100 0.146 0.000 1.029 58 Y CB 1.563 40.120 38.460 0.161 0.000 1.308 58 Y HN 0.886 nan 8.280 nan 0.000 0.461 59 G N 1.157 110.104 108.800 0.244 0.000 2.704 59 G HA2 0.547 4.507 3.960 -0.001 0.000 0.293 59 G HA3 0.547 4.507 3.960 -0.001 0.000 0.293 59 G C -2.471 172.406 174.900 -0.038 0.000 1.421 59 G CA -0.976 44.167 45.100 0.072 0.000 0.870 59 G HN 0.882 nan 8.290 nan 0.000 0.492 60 Q N -0.512 119.009 119.800 -0.466 0.000 2.426 60 Q HA 0.541 4.880 4.340 -0.001 0.000 0.278 60 Q C -2.385 173.225 176.000 -0.649 0.000 1.007 60 Q CA -0.936 54.522 55.803 -0.576 0.000 0.850 60 Q CB 2.922 31.315 28.738 -0.576 0.000 1.427 60 Q HN 0.691 nan 8.270 nan 0.000 0.391 61 W N 2.894 123.656 121.300 -0.895 0.000 3.274 61 W HA 0.585 5.245 4.660 -0.000 0.000 0.327 61 W C -1.930 174.310 176.519 -0.465 0.000 1.172 61 W CA -0.227 56.693 57.345 -0.708 0.000 1.217 61 W CB 1.631 30.537 29.460 -0.923 0.000 1.376 61 W HN 0.711 nan 8.180 nan 0.000 0.507 62 E N 4.430 123.939 120.200 -1.152 0.000 2.331 62 E HA 0.370 4.719 4.350 -0.001 0.000 0.275 62 E C -2.311 173.606 176.600 -1.139 0.000 0.895 62 E CA -0.814 54.972 56.400 -1.023 0.000 0.753 62 E CB 2.357 31.828 29.700 -0.382 0.000 1.216 62 E HN 0.495 nan 8.360 nan 0.000 0.434 63 Y N 2.389 122.003 120.300 -1.144 0.000 2.545 63 Y HA 0.418 4.968 4.550 -0.001 0.000 0.348 63 Y C -1.157 174.403 175.900 -0.566 0.000 1.002 63 Y CA -0.872 56.716 58.100 -0.855 0.000 1.039 63 Y CB 1.943 39.850 38.460 -0.921 0.000 1.271 63 Y HN 0.613 nan 8.280 nan 0.000 0.467 64 N N 3.587 121.767 118.700 -0.867 0.000 2.476 64 N HA 0.407 5.146 4.740 -0.001 0.000 0.257 64 N C -2.107 173.104 175.510 -0.498 0.000 0.970 64 N CA -0.322 52.438 53.050 -0.483 0.000 0.938 64 N CB 0.502 38.737 38.487 -0.420 0.000 1.144 64 N HN 0.359 nan 8.380 nan 0.000 0.500 65 F N 1.635 121.656 119.950 0.119 0.000 2.415 65 F HA 0.372 4.898 4.527 -0.001 0.000 0.348 65 F C 0.615 176.486 175.800 0.120 0.000 1.119 65 F CA -0.831 57.270 58.000 0.168 0.000 1.069 65 F CB 1.366 40.489 39.000 0.204 0.000 1.124 65 F HN 0.222 nan 8.300 nan 0.000 0.472 66 Q N 1.597 121.532 119.800 0.225 0.000 2.299 66 Q HA 0.302 4.641 4.340 -0.001 0.000 0.246 66 Q C 0.873 176.959 176.000 0.143 0.000 0.935 66 Q CA 0.010 55.906 55.803 0.156 0.000 0.887 66 Q CB 1.689 30.459 28.738 0.053 0.000 1.223 66 Q HN 0.982 nan 8.270 nan 0.000 0.439 67 G N 1.444 110.310 108.800 0.110 0.000 3.159 67 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.232 67 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.232 67 G C 0.589 175.501 174.900 0.020 0.000 1.116 67 G CA -0.146 44.990 45.100 0.059 0.000 0.767 67 G HN 0.597 nan 8.290 nan 0.000 0.547 68 N N 0.660 119.362 118.700 0.004 0.000 2.314 68 N HA 0.061 4.801 4.740 -0.001 0.000 0.200 68 N C -0.246 175.246 175.510 -0.029 0.000 1.135 68 N CA -0.425 52.604 53.050 -0.036 0.000 0.835 68 N CB -0.117 38.319 38.487 -0.085 0.000 0.989 68 N HN 0.006 nan 8.380 nan 0.000 0.478 69 N N 0.218 118.915 118.700 -0.005 0.000 2.472 69 N HA 0.181 4.920 4.740 -0.001 0.000 0.289 69 N C -0.086 175.426 175.510 0.002 0.000 1.156 69 N CA -0.476 52.572 53.050 -0.003 0.000 0.940 69 N CB 1.583 40.076 38.487 0.010 0.000 1.200 69 N HN 0.285 nan 8.380 nan 0.000 0.511 70 S N -0.545 115.155 115.700 -0.000 0.000 2.645 70 S HA 0.172 4.642 4.470 -0.001 0.000 0.266 70 S C 0.700 175.304 174.600 0.008 0.000 1.258 70 S CA -0.340 57.861 58.200 0.002 0.000 0.990 70 S CB 0.886 64.085 63.200 -0.001 0.000 0.967 70 S HN 0.526 nan 8.310 nan 0.000 0.556 71 E N 0.520 120.723 120.200 0.006 0.000 2.511 71 E HA 0.113 4.462 4.350 -0.001 0.000 0.196 71 E C 1.249 177.854 176.600 0.008 0.000 1.066 71 E CA 0.269 56.674 56.400 0.009 0.000 0.871 71 E CB -0.259 29.443 29.700 0.004 0.000 0.863 71 E HN 0.756 nan 8.360 nan 0.000 0.520 72 G N 0.455 109.259 108.800 0.006 0.000 2.624 72 G HA2 0.165 4.125 3.960 -0.001 0.000 0.217 72 G HA3 0.165 4.125 3.960 -0.001 0.000 0.217 72 G C 1.055 175.959 174.900 0.006 0.000 1.506 72 G CA 0.220 45.323 45.100 0.005 0.000 1.072 72 G HN 0.183 nan 8.290 nan 0.000 0.568 73 A N -0.181 122.641 122.820 0.003 0.000 2.076 73 A HA -0.048 4.272 4.320 -0.001 0.000 0.220 73 A C 1.817 179.403 177.584 0.004 0.000 1.160 73 A CA 2.236 54.275 52.037 0.003 0.000 0.653 73 A CB -0.392 18.608 19.000 0.000 0.000 0.801 73 A HN 0.661 nan 8.150 nan 0.000 0.455 74 D N -1.157 119.245 120.400 0.003 0.000 2.369 74 D HA 0.299 4.939 4.640 -0.001 0.000 0.211 74 D C 1.461 177.766 176.300 0.008 0.000 1.077 74 D CA 0.678 54.678 54.000 0.001 0.000 0.842 74 D CB -0.134 40.662 40.800 -0.006 0.000 0.947 74 D HN 0.278 nan 8.370 nan 0.000 0.509 75 A N 0.928 123.758 122.820 0.017 0.000 2.042 75 A HA -0.230 4.090 4.320 -0.001 0.000 0.222 75 A C 2.116 179.729 177.584 0.048 0.000 1.167 75 A CA 1.359 53.414 52.037 0.031 0.000 0.649 75 A CB -0.318 18.703 19.000 0.035 0.000 0.809 75 A HN 0.204 nan 8.150 nan 0.000 0.457 76 Q N -0.550 119.274 119.800 0.041 0.000 2.319 76 Q HA 0.041 4.380 4.340 -0.001 0.000 0.209 76 Q C -0.085 175.928 176.000 0.021 0.000 0.884 76 Q CA 0.254 56.088 55.803 0.052 0.000 0.938 76 Q CB -0.093 28.676 28.738 0.052 0.000 1.098 76 Q HN 0.581 nan 8.270 nan 0.000 0.517 77 T N 0.986 115.541 114.554 0.002 0.000 2.822 77 T HA 0.188 4.538 4.350 -0.001 0.000 0.288 77 T C 1.195 175.869 174.700 -0.043 0.000 0.991 77 T CA 1.113 63.198 62.100 -0.025 0.000 1.176 77 T CB 0.383 69.233 68.868 -0.030 0.000 0.951 77 T HN 0.576 nan 8.240 nan 0.000 0.526 78 G N 3.472 112.228 108.800 -0.073 0.000 2.199 78 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 78 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 78 G C 0.139 174.944 174.900 -0.159 0.000 0.982 78 G CA -0.448 44.583 45.100 -0.115 0.000 0.632 78 G HN 0.673 nan 8.290 nan 0.000 0.529 79 N N 1.679 120.303 118.700 -0.125 0.000 2.518 79 N HA 0.545 5.284 4.740 -0.001 0.000 0.266 79 N C 0.303 175.594 175.510 -0.366 0.000 1.196 79 N CA 0.712 53.629 53.050 -0.222 0.000 0.947 79 N CB 0.893 39.381 38.487 0.002 0.000 1.098 79 N HN 0.843 nan 8.380 nan 0.000 0.450 80 K N -1.293 118.618 120.400 -0.815 0.000 2.625 80 K HA 0.320 4.639 4.320 -0.001 0.000 0.284 80 K C -1.454 174.478 176.600 -1.113 0.000 0.984 80 K CA -0.826 55.041 56.287 -0.699 0.000 0.865 80 K CB 0.388 32.632 32.500 -0.426 0.000 1.468 80 K HN 0.189 nan 8.250 nan 0.000 0.407 81 T N 2.014 116.270 114.554 -0.497 0.000 2.780 81 T HA 0.232 4.582 4.350 -0.001 0.000 0.294 81 T C 0.942 175.444 174.700 -0.331 0.000 0.949 81 T CA -0.453 61.471 62.100 -0.293 0.000 1.074 81 T CB 1.081 69.997 68.868 0.080 0.000 0.910 81 T HN 0.486 nan 8.240 nan 0.000 0.501 82 R N 1.841 122.105 120.500 -0.393 0.000 2.090 82 R HA 0.299 4.639 4.340 -0.001 0.000 0.219 82 R C 0.120 176.253 176.300 -0.278 0.000 1.100 82 R CA 0.731 56.630 56.100 -0.335 0.000 0.991 82 R CB 0.147 30.254 30.300 -0.321 0.000 0.893 82 R HN 0.474 nan 8.270 nan 0.000 0.443 83 L N -1.153 119.917 121.223 -0.255 0.000 2.424 83 L HA 0.694 5.034 4.340 -0.001 0.000 0.258 83 L C -1.452 175.349 176.870 -0.115 0.000 0.995 83 L CA -1.115 53.649 54.840 -0.126 0.000 0.821 83 L CB 2.492 44.530 42.059 -0.034 0.000 1.383 83 L HN -0.076 nan 8.230 nan 0.000 0.410 84 A N 2.690 125.509 122.820 -0.003 0.000 2.522 84 A HA 0.741 5.061 4.320 -0.001 0.000 0.290 84 A C -1.317 176.288 177.584 0.035 0.000 1.047 84 A CA -0.388 51.635 52.037 -0.023 0.000 0.935 84 A CB 0.530 19.598 19.000 0.113 0.000 1.451 84 A HN 0.666 nan 8.150 nan 0.000 0.398 85 F N -0.330 119.610 119.950 -0.017 0.000 2.741 85 F HA 0.952 5.478 4.527 -0.001 0.000 0.313 85 F C -0.318 175.462 175.800 -0.033 0.000 1.153 85 F CA -0.768 57.202 58.000 -0.051 0.000 0.931 85 F CB 1.035 39.991 39.000 -0.074 0.000 1.335 85 F HN 1.124 nan 8.300 nan 0.000 0.460 86 A N 0.211 123.143 122.820 0.187 0.000 2.498 86 A HA 1.013 5.333 4.320 -0.001 0.000 0.298 86 A C -0.638 176.828 177.584 -0.197 0.000 1.075 86 A CA -0.372 51.661 52.037 -0.006 0.000 0.714 86 A CB 1.468 20.464 19.000 -0.008 0.000 1.299 86 A HN 2.007 nan 8.150 nan 0.000 0.407 87 G N -0.740 107.665 108.800 -0.658 0.000 2.645 87 G HA2 0.624 4.583 3.960 -0.001 0.000 0.292 87 G HA3 0.624 4.583 3.960 -0.001 0.000 0.292 87 G C -1.940 172.574 174.900 -0.644 0.000 1.415 87 G CA -0.569 44.017 45.100 -0.857 0.000 0.785 87 G HN 0.818 nan 8.290 nan 0.000 0.483 88 L N -0.294 120.894 121.223 -0.058 0.000 2.393 88 L HA 0.718 5.058 4.340 -0.001 0.000 0.260 88 L C -0.394 176.740 176.870 0.440 0.000 1.002 88 L CA -0.809 54.168 54.840 0.229 0.000 0.818 88 L CB 2.868 45.036 42.059 0.181 0.000 1.369 88 L HN 0.536 nan 8.230 nan 0.000 0.412 89 K N 1.313 121.940 120.400 0.379 0.000 2.507 89 K HA 0.410 4.730 4.320 -0.001 0.000 0.252 89 K C -2.041 174.752 176.600 0.323 0.000 0.943 89 K CA -0.633 55.846 56.287 0.320 0.000 0.808 89 K CB 1.565 34.206 32.500 0.234 0.000 1.142 89 K HN 0.424 nan 8.250 nan 0.000 0.426 90 Y N 2.873 123.258 120.300 0.141 0.000 2.334 90 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 90 Y C -0.350 175.604 175.900 0.091 0.000 0.960 90 Y CA -1.551 56.618 58.100 0.116 0.000 1.164 90 Y CB 1.137 39.673 38.460 0.127 0.000 1.155 90 Y HN 0.761 nan 8.280 nan 0.000 0.478 91 A N 5.300 128.150 122.820 0.049 0.000 2.581 91 A HA -0.004 4.316 4.320 -0.001 0.000 0.257 91 A C 0.951 178.465 177.584 -0.117 0.000 1.022 91 A CA 1.430 53.435 52.037 -0.052 0.000 0.812 91 A CB -0.492 18.473 19.000 -0.058 0.000 0.918 91 A HN 0.947 nan 8.150 nan 0.000 0.516 92 D N 0.194 120.559 120.400 -0.058 0.000 2.880 92 D HA -0.204 4.435 4.640 -0.001 0.000 0.198 92 D C 0.967 177.250 176.300 -0.028 0.000 1.059 92 D CA 1.638 55.607 54.000 -0.051 0.000 1.019 92 D CB -1.395 39.400 40.800 -0.008 0.000 1.112 92 D HN 0.483 nan 8.370 nan 0.000 0.424 93 V N -0.545 119.381 119.914 0.019 0.000 2.788 93 V HA 0.370 4.489 4.120 -0.001 0.000 0.251 93 V C 1.647 177.804 176.094 0.104 0.000 1.068 93 V CA 1.661 64.071 62.300 0.184 0.000 1.090 93 V CB 0.320 32.291 31.823 0.246 0.000 0.710 93 V HN 0.639 nan 8.190 nan 0.000 0.467 94 G N 0.340 109.145 108.800 0.007 0.000 2.280 94 G HA2 0.178 4.138 3.960 -0.001 0.000 0.277 94 G HA3 0.178 4.138 3.960 -0.001 0.000 0.277 94 G C -0.481 174.456 174.900 0.062 0.000 1.288 94 G CA -0.092 44.935 45.100 -0.122 0.000 1.075 94 G HN 1.138 nan 8.290 nan 0.000 0.480 95 S N -1.335 114.384 115.700 0.032 0.000 2.603 95 S HA 0.658 5.128 4.470 -0.001 0.000 0.274 95 S C -1.376 173.450 174.600 0.377 0.000 1.168 95 S CA -0.439 57.901 58.200 0.233 0.000 0.963 95 S CB 1.856 65.139 63.200 0.139 0.000 1.078 95 S HN 1.940 nan 8.310 nan 0.000 0.477 96 F N 3.092 123.226 119.950 0.306 0.000 2.444 96 F HA 0.693 5.219 4.527 -0.001 0.000 0.342 96 F C -0.979 174.955 175.800 0.223 0.000 1.121 96 F CA -0.776 57.398 58.000 0.290 0.000 0.997 96 F CB 1.357 40.523 39.000 0.278 0.000 1.130 96 F HN 0.840 nan 8.300 nan 0.000 0.454 97 D N 4.174 124.281 120.400 -0.489 0.000 2.879 97 D HA 0.336 4.975 4.640 -0.001 0.000 0.236 97 D C -1.910 174.083 176.300 -0.512 0.000 1.171 97 D CA -0.535 53.186 54.000 -0.464 0.000 0.868 97 D CB 1.595 42.307 40.800 -0.146 0.000 1.598 97 D HN 0.405 nan 8.370 nan 0.000 0.497 98 Y N 1.506 121.532 120.300 -0.457 0.000 2.485 98 Y HA 0.740 5.290 4.550 -0.000 0.000 0.345 98 Y C 0.435 176.326 175.900 -0.016 0.000 0.998 98 Y CA 0.504 58.470 58.100 -0.223 0.000 1.059 98 Y CB 1.904 40.271 38.460 -0.154 0.000 1.234 98 Y HN 0.951 nan 8.280 nan 0.000 0.461 99 G N 3.850 112.116 108.800 -0.890 0.000 2.278 99 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.265 99 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.265 99 G C -1.618 173.068 174.900 -0.357 0.000 1.329 99 G CA -1.035 43.730 45.100 -0.558 0.000 1.017 99 G HN 0.794 nan 8.290 nan 0.000 0.472 100 R N 0.932 121.346 120.500 -0.144 0.000 2.296 100 R HA 0.526 4.866 4.340 -0.001 0.000 0.323 100 R C -0.349 175.941 176.300 -0.017 0.000 1.067 100 R CA -0.073 55.963 56.100 -0.108 0.000 0.946 100 R CB 0.080 30.324 30.300 -0.093 0.000 0.991 100 R HN 0.599 nan 8.270 nan 0.000 0.448 101 N N 2.594 121.216 118.700 -0.129 0.000 3.243 101 N HA 0.201 4.941 4.740 -0.001 0.000 0.280 101 N C -1.722 173.656 175.510 -0.221 0.000 1.545 101 N CA -0.708 52.249 53.050 -0.154 0.000 0.854 101 N CB 0.653 38.955 38.487 -0.308 0.000 1.612 101 N HN 0.332 nan 8.380 nan 0.000 0.577 102 Y N 0.423 120.630 120.300 -0.155 0.000 2.359 102 Y HA 0.379 4.928 4.550 -0.001 0.000 0.330 102 Y C 1.515 177.396 175.900 -0.031 0.000 1.143 102 Y CA 0.259 58.273 58.100 -0.142 0.000 1.318 102 Y CB 0.580 38.922 38.460 -0.196 0.000 1.234 102 Y HN 0.452 nan 8.280 nan 0.000 0.522 103 G N 1.375 110.283 108.800 0.179 0.000 2.527 103 G HA2 0.288 4.247 3.960 -0.001 0.000 0.248 103 G HA3 0.288 4.247 3.960 -0.001 0.000 0.248 103 G C 0.928 176.015 174.900 0.311 0.000 1.231 103 G CA -0.261 44.989 45.100 0.250 0.000 0.838 103 G HN 0.750 nan 8.290 nan 0.000 0.570 104 V N 1.145 121.237 119.914 0.297 0.000 2.392 104 V HA -0.187 3.933 4.120 -0.001 0.000 0.249 104 V C 2.636 178.826 176.094 0.160 0.000 1.059 104 V CA 1.739 64.144 62.300 0.175 0.000 1.051 104 V CB -1.083 30.789 31.823 0.082 0.000 0.658 104 V HN 0.410 nan 8.190 nan 0.000 0.455 105 V N -0.661 119.367 119.914 0.191 0.000 3.241 105 V HA -0.191 3.928 4.120 -0.001 0.000 0.269 105 V C 2.243 178.418 176.094 0.136 0.000 1.151 105 V CA 1.857 64.240 62.300 0.138 0.000 1.158 105 V CB -1.390 30.517 31.823 0.140 0.000 0.764 105 V HN 0.667 nan 8.190 nan 0.000 0.508 106 Y N 1.403 121.763 120.300 0.100 0.000 2.293 106 Y HA -0.192 4.357 4.550 -0.001 0.000 0.291 106 Y C 2.237 178.132 175.900 -0.008 0.000 1.137 106 Y CA 1.548 59.687 58.100 0.065 0.000 1.202 106 Y CB -0.120 38.423 38.460 0.139 0.000 0.990 106 Y HN 0.322 nan 8.280 nan 0.000 0.537 107 D N 0.145 120.563 120.400 0.031 0.000 2.157 107 D HA -0.302 4.337 4.640 -0.001 0.000 0.191 107 D C 2.196 178.367 176.300 -0.214 0.000 1.004 107 D CA 1.854 55.816 54.000 -0.064 0.000 0.854 107 D CB -0.549 40.243 40.800 -0.013 0.000 0.936 107 D HN 0.498 nan 8.370 nan 0.000 0.446 108 A N 0.496 123.189 122.820 -0.212 0.000 1.855 108 A HA -0.053 4.267 4.320 -0.001 0.000 0.213 108 A C 2.138 179.526 177.584 -0.326 0.000 1.195 108 A CA 0.511 52.359 52.037 -0.314 0.000 0.610 108 A CB -0.583 18.322 19.000 -0.158 0.000 0.837 108 A HN 0.160 nan 8.150 nan 0.000 0.444 109 L N 0.174 121.223 121.223 -0.291 0.000 2.261 109 L HA -0.159 4.181 4.340 -0.001 0.000 0.216 109 L C 2.535 179.159 176.870 -0.409 0.000 1.114 109 L CA 1.783 56.450 54.840 -0.288 0.000 0.777 109 L CB -1.796 40.138 42.059 -0.210 0.000 0.910 109 L HN 0.509 nan 8.230 nan 0.000 0.440 110 G N -1.632 106.768 108.800 -0.667 0.000 2.422 110 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 110 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 110 G C 1.363 176.238 174.900 -0.042 0.000 1.146 110 G CA 0.174 44.947 45.100 -0.545 0.000 0.769 110 G HN 0.238 nan 8.290 nan 0.000 0.547 111 Y N 2.019 122.238 120.300 -0.136 0.000 2.132 111 Y HA -0.206 4.343 4.550 -0.001 0.000 0.280 111 Y C 3.056 179.011 175.900 0.092 0.000 1.193 111 Y CA 1.494 59.605 58.100 0.018 0.000 1.157 111 Y CB -0.881 37.584 38.460 0.007 0.000 0.966 111 Y HN 0.343 nan 8.280 nan 0.000 0.511 112 T N -3.649 111.008 114.554 0.171 0.000 3.176 112 T HA 0.112 4.461 4.350 -0.001 0.000 0.263 112 T C 0.538 175.275 174.700 0.062 0.000 1.021 112 T CA 0.164 62.339 62.100 0.126 0.000 0.905 112 T CB 0.043 68.966 68.868 0.091 0.000 1.057 112 T HN -0.012 nan 8.240 nan 0.000 0.558 113 D N 1.164 121.579 120.400 0.024 0.000 2.894 113 D HA 0.233 4.873 4.640 -0.001 0.000 0.248 113 D C 0.907 177.194 176.300 -0.022 0.000 1.291 113 D CA -0.258 53.754 54.000 0.020 0.000 0.840 113 D CB 0.099 40.928 40.800 0.048 0.000 1.044 113 D HN 0.227 nan 8.370 nan 0.000 0.484 114 M N -0.075 119.491 119.600 -0.056 0.000 2.428 114 M HA 0.174 4.653 4.480 -0.001 0.000 0.239 114 M C 0.629 176.864 176.300 -0.110 0.000 1.121 114 M CA -0.054 55.157 55.300 -0.148 0.000 1.019 114 M CB -0.268 32.142 32.600 -0.316 0.000 1.485 114 M HN 0.025 nan 8.290 nan 0.000 0.484 115 L N 1.126 122.317 121.223 -0.053 0.000 2.476 115 L HA 0.056 4.395 4.340 -0.001 0.000 0.264 115 L C -0.847 175.932 176.870 -0.152 0.000 1.224 115 L CA -1.208 53.600 54.840 -0.053 0.000 0.821 115 L CB -0.243 41.835 42.059 0.031 0.000 1.101 115 L HN -0.009 nan 8.230 nan 0.000 0.488 116 P HA -0.114 nan 4.420 nan 0.000 0.216 116 P C 0.785 177.591 177.300 -0.823 0.000 1.153 116 P CA 0.920 63.710 63.100 -0.516 0.000 0.844 116 P CB 0.408 31.852 31.700 -0.426 0.000 0.787 117 E N -2.385 117.452 120.200 -0.606 0.000 2.444 117 E HA 0.179 4.528 4.350 -0.001 0.000 0.203 117 E C 0.463 176.701 176.600 -0.604 0.000 0.847 117 E CA 0.233 56.220 56.400 -0.689 0.000 1.142 117 E CB -0.111 29.034 29.700 -0.926 0.000 1.125 117 E HN -0.038 nan 8.360 nan 0.000 0.521 118 F N 0.117 120.047 119.950 -0.032 0.000 2.456 118 F HA 0.750 5.277 4.527 -0.001 0.000 0.364 118 F C 1.136 176.962 175.800 0.044 0.000 1.092 118 F CA 0.004 58.020 58.000 0.026 0.000 1.125 118 F CB 0.352 39.383 39.000 0.052 0.000 1.543 118 F HN 0.150 nan 8.300 nan 0.000 0.504 119 G N -1.249 107.762 108.800 0.353 0.000 2.592 119 G HA2 0.404 4.364 3.960 -0.001 0.000 0.684 119 G HA3 0.404 4.364 3.960 -0.001 0.000 0.684 119 G C 0.213 175.210 174.900 0.163 0.000 1.291 119 G CA -0.217 45.041 45.100 0.263 0.000 0.891 119 G HN 1.727 nan 8.290 nan 0.000 0.544 120 G N -0.706 108.156 108.800 0.103 0.000 2.441 120 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.298 120 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.298 120 G C 0.637 175.529 174.900 -0.012 0.000 0.949 120 G CA 1.391 46.516 45.100 0.042 0.000 1.072 120 G HN 1.296 nan 8.290 nan 0.000 0.512 121 D N -0.557 119.835 120.400 -0.013 0.000 2.351 121 D HA 0.010 4.649 4.640 -0.001 0.000 0.216 121 D C 2.362 178.416 176.300 -0.410 0.000 0.968 121 D CA 1.617 55.548 54.000 -0.116 0.000 0.899 121 D CB 0.087 40.913 40.800 0.044 0.000 0.907 121 D HN 0.495 nan 8.370 nan 0.000 0.514 122 T N -0.939 113.458 114.554 -0.263 0.000 3.057 122 T HA 0.181 4.531 4.350 -0.001 0.000 0.254 122 T C 1.299 175.900 174.700 -0.165 0.000 1.094 122 T CA 0.269 62.244 62.100 -0.209 0.000 1.088 122 T CB 0.295 69.143 68.868 -0.034 0.000 0.934 122 T HN 0.132 nan 8.240 nan 0.000 0.497 123 A N 1.792 124.537 122.820 -0.124 0.000 3.063 123 A HA 0.448 4.768 4.320 -0.001 0.000 0.263 123 A C -0.580 177.005 177.584 0.001 0.000 1.736 123 A CA -0.558 51.534 52.037 0.091 0.000 1.408 123 A CB -1.239 17.956 19.000 0.325 0.000 1.108 123 A HN 0.451 nan 8.150 nan 0.000 0.621 124 Y N 0.689 121.040 120.300 0.085 0.000 2.425 124 Y HA 0.158 4.708 4.550 -0.001 0.000 0.331 124 Y C 1.273 177.162 175.900 -0.018 0.000 1.157 124 Y CA 0.432 58.552 58.100 0.033 0.000 1.372 124 Y CB 0.755 39.241 38.460 0.044 0.000 1.253 124 Y HN 0.458 nan 8.280 nan 0.000 0.536 125 S N 3.480 119.231 115.700 0.084 0.000 2.549 125 S HA -0.030 4.440 4.470 -0.001 0.000 0.283 125 S C 0.131 174.710 174.600 -0.035 0.000 1.320 125 S CA -0.228 57.950 58.200 -0.037 0.000 1.058 125 S CB -0.047 63.099 63.200 -0.092 0.000 0.882 125 S HN 0.810 nan 8.310 nan 0.000 0.498 126 D N 1.002 121.339 120.400 -0.106 0.000 2.945 126 D HA -0.162 4.478 4.640 -0.001 0.000 0.225 126 D C -0.505 175.685 176.300 -0.184 0.000 1.158 126 D CA 0.899 54.805 54.000 -0.156 0.000 0.805 126 D CB -0.803 39.910 40.800 -0.144 0.000 1.098 126 D HN 0.648 nan 8.370 nan 0.000 0.426 127 D N -0.795 119.549 120.400 -0.094 0.000 2.736 127 D HA 0.342 4.982 4.640 -0.001 0.000 0.293 127 D C 0.822 177.135 176.300 0.021 0.000 1.241 127 D CA -0.456 53.521 54.000 -0.039 0.000 0.965 127 D CB -0.151 40.744 40.800 0.159 0.000 0.992 127 D HN 0.007 nan 8.370 nan 0.000 0.510 128 F N -0.096 119.751 119.950 -0.173 0.000 2.756 128 F HA -0.400 4.127 4.527 -0.001 0.000 0.240 128 F C 1.083 176.659 175.800 -0.373 0.000 1.487 128 F CA 1.217 58.994 58.000 -0.371 0.000 1.859 128 F CB -1.184 37.626 39.000 -0.318 0.000 1.319 128 F HN 0.170 nan 8.300 nan 0.000 0.230 129 F N 0.482 120.565 119.950 0.221 0.000 2.664 129 F HA 0.323 4.849 4.527 -0.001 0.000 0.301 129 F C 1.434 177.321 175.800 0.144 0.000 1.126 129 F CA 0.425 58.502 58.000 0.128 0.000 1.373 129 F CB -0.154 38.889 39.000 0.071 0.000 1.042 129 F HN 0.231 nan 8.300 nan 0.000 0.535 130 V N -3.510 116.578 119.914 0.289 0.000 3.523 130 V HA 0.637 4.757 4.120 -0.001 0.000 0.255 130 V C 0.912 177.200 176.094 0.323 0.000 1.226 130 V CA 0.653 63.133 62.300 0.300 0.000 1.092 130 V CB -0.120 31.863 31.823 0.266 0.000 0.817 130 V HN 0.103 nan 8.190 nan 0.000 0.458 131 G N -0.128 108.778 108.800 0.176 0.000 3.022 131 G HA2 0.543 4.503 3.960 -0.001 0.000 0.284 131 G HA3 0.543 4.503 3.960 -0.001 0.000 0.284 131 G C -1.076 173.708 174.900 -0.194 0.000 1.375 131 G CA -1.407 43.711 45.100 0.031 0.000 0.902 131 G HN 0.229 nan 8.290 nan 0.000 0.538 132 R N -0.435 119.789 120.500 -0.460 0.000 2.484 132 R HA 0.383 4.722 4.340 -0.001 0.000 0.293 132 R C -0.002 176.107 176.300 -0.320 0.000 1.023 132 R CA 0.094 55.840 56.100 -0.590 0.000 1.037 132 R CB 0.615 30.513 30.300 -0.669 0.000 0.951 132 R HN 0.495 nan 8.270 nan 0.000 0.418 133 V N -0.828 118.924 119.914 -0.270 0.000 3.160 133 V HA 0.801 4.921 4.120 -0.001 0.000 0.310 133 V C 0.097 176.076 176.094 -0.191 0.000 1.181 133 V CA -1.150 61.023 62.300 -0.212 0.000 1.047 133 V CB 1.978 33.680 31.823 -0.201 0.000 1.068 133 V HN 0.750 nan 8.190 nan 0.000 0.441 134 G N -0.229 108.468 108.800 -0.172 0.000 2.377 134 G HA2 0.598 4.558 3.960 -0.001 0.000 0.299 134 G HA3 0.598 4.558 3.960 -0.001 0.000 0.299 134 G C 0.772 175.583 174.900 -0.148 0.000 1.150 134 G CA -0.150 44.858 45.100 -0.153 0.000 0.847 134 G HN 2.458 nan 8.290 nan 0.000 0.501 135 G N -0.476 108.188 108.800 -0.227 0.000 2.333 135 G HA2 0.093 4.053 3.960 -0.001 0.000 0.296 135 G HA3 0.093 4.053 3.960 -0.001 0.000 0.296 135 G C 0.079 174.941 174.900 -0.063 0.000 1.059 135 G CA 0.245 45.189 45.100 -0.260 0.000 1.050 135 G HN 1.890 nan 8.290 nan 0.000 0.508 136 V N -1.985 117.832 119.914 -0.161 0.000 2.357 136 V HA 0.891 5.010 4.120 -0.001 0.000 0.284 136 V C 0.586 176.805 176.094 0.208 0.000 1.018 136 V CA -0.842 61.506 62.300 0.081 0.000 0.841 136 V CB 1.305 33.138 31.823 0.017 0.000 0.991 136 V HN 1.654 nan 8.190 nan 0.000 0.437 137 A N 3.955 127.096 122.820 0.535 0.000 2.409 137 A HA 0.711 5.031 4.320 -0.001 0.000 0.267 137 A C 0.488 178.365 177.584 0.489 0.000 1.127 137 A CA -0.090 52.323 52.037 0.626 0.000 0.795 137 A CB 0.128 19.696 19.000 0.947 0.000 1.061 137 A HN 1.004 nan 8.150 nan 0.000 0.502 138 T N 2.551 117.258 114.554 0.255 0.000 2.949 138 T HA 0.397 4.747 4.350 -0.001 0.000 0.300 138 T C -1.206 173.714 174.700 0.366 0.000 0.988 138 T CA -0.126 62.086 62.100 0.187 0.000 0.993 138 T CB 0.637 69.512 68.868 0.011 0.000 0.984 138 T HN 0.521 nan 8.240 nan 0.000 0.442 139 Y N 3.906 124.371 120.300 0.276 0.000 2.328 139 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 139 Y C -0.205 175.725 175.900 0.050 0.000 1.008 139 Y CA -1.040 57.224 58.100 0.273 0.000 1.129 139 Y CB 0.775 39.439 38.460 0.339 0.000 1.185 139 Y HN 0.496 nan 8.280 nan 0.000 0.476 140 R N 5.411 125.477 120.500 -0.725 0.000 2.575 140 R HA 0.328 4.668 4.340 -0.001 0.000 0.293 140 R C -1.405 174.294 176.300 -1.001 0.000 0.983 140 R CA -0.990 54.670 56.100 -0.733 0.000 0.887 140 R CB 1.908 31.994 30.300 -0.355 0.000 1.184 140 R HN 0.719 nan 8.270 nan 0.000 0.445 141 N N 1.250 119.256 118.700 -1.158 0.000 2.284 141 N HA 0.225 4.965 4.740 -0.001 0.000 0.300 141 N C -1.309 173.790 175.510 -0.685 0.000 1.047 141 N CA -0.302 52.088 53.050 -1.100 0.000 0.821 141 N CB 2.091 39.559 38.487 -1.699 0.000 1.337 141 N HN 0.650 nan 8.380 nan 0.000 0.482 142 S N 2.536 117.960 115.700 -0.460 0.000 2.449 142 S HA 0.364 4.834 4.470 -0.001 0.000 0.310 142 S C 0.042 174.559 174.600 -0.138 0.000 1.096 142 S CA -0.554 57.503 58.200 -0.237 0.000 1.095 142 S CB 0.775 63.872 63.200 -0.172 0.000 1.007 142 S HN 0.703 nan 8.310 nan 0.000 0.474 143 N N 0.923 119.617 118.700 -0.010 0.000 2.754 143 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 143 N C -0.208 175.428 175.510 0.210 0.000 1.093 143 N CA 0.858 53.971 53.050 0.104 0.000 0.699 143 N CB -1.690 36.842 38.487 0.076 0.000 1.016 143 N HN 0.987 nan 8.380 nan 0.000 0.552 144 F N 0.224 120.218 119.950 0.074 0.000 2.642 144 F HA -0.334 4.193 4.527 -0.000 0.000 0.200 144 F C 0.076 176.064 175.800 0.313 0.000 1.041 144 F CA 1.336 59.457 58.000 0.201 0.000 0.851 144 F CB -1.599 37.584 39.000 0.305 0.000 0.727 144 F HN 0.278 nan 8.300 nan 0.000 0.848 145 F N -0.025 119.868 119.950 -0.095 0.000 3.043 145 F HA -0.178 4.348 4.527 -0.001 0.000 0.290 145 F C 1.418 177.227 175.800 0.014 0.000 0.844 145 F CA 1.200 59.148 58.000 -0.087 0.000 1.184 145 F CB -1.513 37.385 39.000 -0.170 0.000 1.246 145 F HN 0.957 nan 8.300 nan 0.000 0.536 146 G N -0.779 108.104 108.800 0.137 0.000 2.159 146 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.256 146 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.256 146 G C 0.740 175.732 174.900 0.153 0.000 0.977 146 G CA 0.368 45.538 45.100 0.116 0.000 0.652 146 G HN 0.572 nan 8.290 nan 0.000 0.531 147 L N -0.971 120.391 121.223 0.231 0.000 2.388 147 L HA 0.360 4.699 4.340 -0.001 0.000 0.209 147 L C 0.697 177.688 176.870 0.202 0.000 1.061 147 L CA 0.427 55.404 54.840 0.228 0.000 0.834 147 L CB 0.370 42.613 42.059 0.307 0.000 1.029 147 L HN 0.096 nan 8.230 nan 0.000 0.473 148 V N 0.036 120.095 119.914 0.243 0.000 2.376 148 V HA 0.222 4.341 4.120 -0.001 0.000 0.287 148 V C -0.995 175.234 176.094 0.226 0.000 1.015 148 V CA -0.837 61.590 62.300 0.211 0.000 0.834 148 V CB 1.490 33.427 31.823 0.190 0.000 1.001 148 V HN 0.007 nan 8.190 nan 0.000 0.428 149 D N 3.825 124.344 120.400 0.198 0.000 2.412 149 D HA 0.442 5.082 4.640 -0.001 0.000 0.257 149 D C 1.164 177.587 176.300 0.205 0.000 1.217 149 D CA 2.223 56.325 54.000 0.171 0.000 0.897 149 D CB 0.701 41.587 40.800 0.143 0.000 1.132 149 D HN 0.988 nan 8.370 nan 0.000 0.493 150 G N 2.849 111.727 108.800 0.131 0.000 2.195 150 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.224 150 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.224 150 G C 0.003 175.018 174.900 0.191 0.000 0.990 150 G CA -0.011 45.103 45.100 0.023 0.000 0.639 150 G HN 0.542 nan 8.290 nan 0.000 0.514 151 L N 2.287 123.722 121.223 0.353 0.000 2.265 151 L HA 0.697 5.037 4.340 -0.001 0.000 0.289 151 L C -0.533 176.504 176.870 0.278 0.000 1.033 151 L CA -0.962 54.121 54.840 0.404 0.000 0.814 151 L CB 0.747 43.024 42.059 0.363 0.000 1.203 151 L HN 0.215 nan 8.230 nan 0.000 0.423 152 N N 4.979 123.820 118.700 0.236 0.000 2.240 152 N HA 0.571 5.310 4.740 -0.001 0.000 0.302 152 N C -1.216 174.432 175.510 0.230 0.000 1.106 152 N CA -0.276 52.853 53.050 0.131 0.000 0.778 152 N CB 2.360 40.858 38.487 0.018 0.000 1.431 152 N HN 0.469 nan 8.380 nan 0.000 0.479 153 F N -0.850 119.116 119.950 0.027 0.000 2.640 153 F HA 0.948 5.475 4.527 -0.001 0.000 0.324 153 F C -1.219 174.551 175.800 -0.050 0.000 1.077 153 F CA -1.154 56.863 58.000 0.028 0.000 0.965 153 F CB 1.375 40.437 39.000 0.104 0.000 1.351 153 F HN 0.501 nan 8.300 nan 0.000 0.487 154 A N 1.179 124.092 122.820 0.155 0.000 2.520 154 A HA 0.728 5.048 4.320 -0.001 0.000 0.298 154 A C -2.031 175.661 177.584 0.180 0.000 1.051 154 A CA -0.497 51.547 52.037 0.012 0.000 0.690 154 A CB 1.611 20.579 19.000 -0.055 0.000 1.281 154 A HN 1.892 nan 8.150 nan 0.000 0.402 155 V N 1.665 121.680 119.914 0.169 0.000 2.638 155 V HA 0.806 4.926 4.120 -0.001 0.000 0.306 155 V C -0.903 175.075 176.094 -0.193 0.000 1.052 155 V CA -0.229 62.124 62.300 0.089 0.000 0.885 155 V CB 1.550 33.517 31.823 0.240 0.000 0.999 155 V HN 1.104 nan 8.190 nan 0.000 0.424 156 Q N 5.037 124.660 119.800 -0.295 0.000 2.331 156 Q HA 0.564 4.904 4.340 -0.001 0.000 0.272 156 Q C -2.251 173.607 176.000 -0.237 0.000 1.062 156 Q CA -0.699 54.912 55.803 -0.320 0.000 0.806 156 Q CB 2.459 31.207 28.738 0.017 0.000 1.312 156 Q HN 0.853 nan 8.270 nan 0.000 0.431 157 Y N 2.481 122.967 120.300 0.310 0.000 2.341 157 Y HA 0.521 5.070 4.550 -0.000 0.000 0.338 157 Y C -0.636 175.429 175.900 0.274 0.000 0.965 157 Y CA -0.936 57.336 58.100 0.287 0.000 1.108 157 Y CB 1.347 39.955 38.460 0.248 0.000 1.180 157 Y HN 0.514 nan 8.280 nan 0.000 0.458 158 L N 3.455 124.904 121.223 0.375 0.000 2.294 158 L HA 0.750 5.090 4.340 -0.001 0.000 0.283 158 L C 0.457 177.436 176.870 0.182 0.000 1.015 158 L CA -0.414 54.553 54.840 0.212 0.000 0.831 158 L CB 0.741 42.817 42.059 0.028 0.000 1.217 158 L HN 0.921 nan 8.230 nan 0.000 0.420 159 G N 4.199 113.109 108.800 0.183 0.000 2.491 159 G HA2 0.115 4.074 3.960 -0.001 0.000 0.242 159 G HA3 0.115 4.074 3.960 -0.001 0.000 0.242 159 G C -0.479 174.467 174.900 0.078 0.000 1.266 159 G CA -0.622 44.566 45.100 0.146 0.000 0.844 159 G HN 0.712 nan 8.290 nan 0.000 0.571 160 K N 0.819 121.260 120.400 0.068 0.000 2.448 160 K HA 0.035 4.354 4.320 -0.001 0.000 0.278 160 K C -0.750 175.857 176.600 0.011 0.000 1.009 160 K CA 0.135 56.444 56.287 0.037 0.000 0.995 160 K CB 0.720 33.246 32.500 0.044 0.000 0.917 160 K HN 0.460 nan 8.250 nan 0.000 0.481 161 N N 2.325 121.009 118.700 -0.026 0.000 2.617 161 N HA 0.071 4.811 4.740 -0.001 0.000 0.263 161 N C -1.658 173.825 175.510 -0.045 0.000 1.074 161 N CA -0.423 52.602 53.050 -0.042 0.000 0.841 161 N CB 1.499 39.937 38.487 -0.081 0.000 1.221 161 N HN 0.563 nan 8.380 nan 0.000 0.529 162 E N 2.366 122.553 120.200 -0.021 0.000 1.936 162 E HA 0.190 4.540 4.350 -0.001 0.000 0.267 162 E C -0.149 176.439 176.600 -0.019 0.000 1.076 162 E CA -0.244 56.147 56.400 -0.015 0.000 0.870 162 E CB 0.561 30.261 29.700 0.000 0.000 1.093 162 E HN 0.297 nan 8.360 nan 0.000 0.411 163 R N 1.694 122.176 120.500 -0.030 0.000 2.700 163 R HA 0.166 4.506 4.340 -0.001 0.000 0.253 163 R C 0.575 176.861 176.300 -0.023 0.000 1.091 163 R CA -0.889 55.192 56.100 -0.032 0.000 1.104 163 R CB 0.514 30.785 30.300 -0.049 0.000 1.202 163 R HN 0.354 nan 8.270 nan 0.000 0.532 164 D N 0.766 121.151 120.400 -0.025 0.000 2.218 164 D HA -0.123 4.517 4.640 -0.001 0.000 0.194 164 D C 0.110 176.397 176.300 -0.023 0.000 1.007 164 D CA 1.713 55.700 54.000 -0.023 0.000 0.879 164 D CB 0.115 40.898 40.800 -0.027 0.000 0.918 164 D HN 0.415 nan 8.370 nan 0.000 0.449 165 T N -1.375 113.163 114.554 -0.028 0.000 2.924 165 T HA 0.616 4.965 4.350 -0.001 0.000 0.291 165 T C 1.076 175.769 174.700 -0.012 0.000 1.045 165 T CA -0.277 61.805 62.100 -0.029 0.000 1.015 165 T CB 2.140 70.981 68.868 -0.046 0.000 1.103 165 T HN -0.077 nan 8.240 nan 0.000 0.496 166 A N 1.526 124.344 122.820 -0.003 0.000 1.877 166 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 166 A C 2.243 179.882 177.584 0.092 0.000 1.186 166 A CA 1.814 53.884 52.037 0.054 0.000 0.620 166 A CB -0.637 18.382 19.000 0.031 0.000 0.822 166 A HN 0.747 nan 8.150 nan 0.000 0.443 167 R N -0.020 120.470 120.500 -0.018 0.000 2.091 167 R HA -0.079 4.261 4.340 -0.001 0.000 0.238 167 R C 1.455 177.757 176.300 0.003 0.000 1.136 167 R CA 1.703 57.784 56.100 -0.032 0.000 0.959 167 R CB -0.246 29.977 30.300 -0.129 0.000 0.856 167 R HN 0.360 nan 8.270 nan 0.000 0.437 168 R N 0.303 120.774 120.500 -0.048 0.000 2.388 168 R HA 0.287 4.627 4.340 -0.001 0.000 0.247 168 R C -0.118 176.106 176.300 -0.126 0.000 0.931 168 R CA 0.019 56.062 56.100 -0.093 0.000 1.082 168 R CB 0.386 30.634 30.300 -0.087 0.000 1.135 168 R HN 0.072 nan 8.270 nan 0.000 0.525 169 S N 1.634 117.267 115.700 -0.112 0.000 2.722 169 S HA 0.469 4.938 4.470 -0.001 0.000 0.292 169 S C -0.113 174.308 174.600 -0.297 0.000 1.135 169 S CA -0.636 57.482 58.200 -0.137 0.000 1.003 169 S CB 1.399 64.570 63.200 -0.048 0.000 1.067 169 S HN 0.524 nan 8.310 nan 0.000 0.546 170 N N -1.213 117.339 118.700 -0.247 0.000 2.935 170 N HA 0.535 5.275 4.740 -0.001 0.000 0.248 170 N C -0.380 175.110 175.510 -0.033 0.000 1.276 170 N CA -0.979 51.899 53.050 -0.287 0.000 0.906 170 N CB 0.396 38.533 38.487 -0.583 0.000 1.564 170 N HN 0.598 nan 8.380 nan 0.000 0.500 171 G N -0.549 108.324 108.800 0.122 0.000 2.574 171 G HA2 0.327 4.286 3.960 -0.001 0.000 0.248 171 G HA3 0.327 4.286 3.960 -0.001 0.000 0.248 171 G C -0.902 174.058 174.900 0.101 0.000 1.422 171 G CA -0.434 44.728 45.100 0.103 0.000 1.051 171 G HN 0.644 nan 8.290 nan 0.000 0.560 172 D N -0.397 120.067 120.400 0.106 0.000 2.283 172 D HA 0.563 5.203 4.640 -0.001 0.000 0.248 172 D C 0.389 176.790 176.300 0.169 0.000 1.072 172 D CA 0.532 54.608 54.000 0.126 0.000 0.929 172 D CB 1.508 42.376 40.800 0.114 0.000 1.182 172 D HN 0.606 nan 8.370 nan 0.000 0.433 173 G N -0.683 108.256 108.800 0.231 0.000 2.646 173 G HA2 0.530 4.490 3.960 -0.001 0.000 0.291 173 G HA3 0.530 4.490 3.960 -0.001 0.000 0.291 173 G C -1.551 173.622 174.900 0.456 0.000 1.445 173 G CA -0.470 44.847 45.100 0.362 0.000 0.814 173 G HN 0.322 nan 8.290 nan 0.000 0.495 174 V N -0.760 119.396 119.914 0.403 0.000 2.962 174 V HA 1.021 5.140 4.120 -0.001 0.000 0.313 174 V C 0.523 176.534 176.094 -0.138 0.000 1.099 174 V CA 0.056 62.497 62.300 0.235 0.000 0.971 174 V CB 1.854 33.799 31.823 0.203 0.000 1.028 174 V HN 1.661 nan 8.190 nan 0.000 0.430 175 G N 0.051 108.715 108.800 -0.226 0.000 2.646 175 G HA2 0.796 4.756 3.960 -0.001 0.000 0.291 175 G HA3 0.796 4.756 3.960 -0.001 0.000 0.291 175 G C -0.806 174.007 174.900 -0.146 0.000 1.445 175 G CA 0.044 44.875 45.100 -0.449 0.000 0.814 175 G HN 1.213 nan 8.290 nan 0.000 0.495 176 G N -1.137 107.623 108.800 -0.067 0.000 2.687 176 G HA2 0.899 4.859 3.960 -0.001 0.000 0.291 176 G HA3 0.899 4.859 3.960 -0.001 0.000 0.291 176 G C -0.762 174.178 174.900 0.065 0.000 1.420 176 G CA 0.344 45.468 45.100 0.040 0.000 0.796 176 G HN 1.853 nan 8.290 nan 0.000 0.485 177 S N -1.179 114.585 115.700 0.107 0.000 2.537 177 S HA 0.779 5.249 4.470 -0.001 0.000 0.270 177 S C -1.214 173.475 174.600 0.147 0.000 1.142 177 S CA -0.771 57.488 58.200 0.099 0.000 0.870 177 S CB 1.730 64.969 63.200 0.066 0.000 1.112 177 S HN 0.726 nan 8.310 nan 0.000 0.466 178 I N 2.152 122.793 120.570 0.118 0.000 2.647 178 I HA 0.646 4.816 4.170 -0.001 0.000 0.295 178 I C -0.639 175.551 176.117 0.122 0.000 1.078 178 I CA -0.672 60.717 61.300 0.149 0.000 1.048 178 I CB 2.500 40.569 38.000 0.115 0.000 1.239 178 I HN 0.961 nan 8.210 nan 0.000 0.421 179 S N 4.508 120.306 115.700 0.162 0.000 2.540 179 S HA 0.630 5.100 4.470 -0.001 0.000 0.275 179 S C -1.480 173.286 174.600 0.276 0.000 1.123 179 S CA -0.777 57.527 58.200 0.172 0.000 0.907 179 S CB 2.215 65.488 63.200 0.121 0.000 1.081 179 S HN 0.529 nan 8.310 nan 0.000 0.476 180 Y N 0.948 121.321 120.300 0.123 0.000 2.373 180 Y HA 0.667 5.217 4.550 -0.001 0.000 0.336 180 Y C -0.883 175.118 175.900 0.170 0.000 0.979 180 Y CA -0.799 57.380 58.100 0.131 0.000 1.080 180 Y CB 2.029 40.551 38.460 0.103 0.000 1.190 180 Y HN 0.940 nan 8.280 nan 0.000 0.446 181 E N 4.978 124.930 120.200 -0.414 0.000 2.182 181 E HA 0.315 4.664 4.350 -0.001 0.000 0.258 181 E C -2.323 174.010 176.600 -0.446 0.000 0.879 181 E CA -0.561 55.670 56.400 -0.282 0.000 0.754 181 E CB 0.807 30.434 29.700 -0.120 0.000 1.162 181 E HN 0.517 nan 8.360 nan 0.000 0.419 182 Y N 3.582 123.645 120.300 -0.395 0.000 2.326 182 Y HA 0.251 4.800 4.550 -0.001 0.000 0.329 182 Y C -0.425 175.474 175.900 -0.002 0.000 0.973 182 Y CA -0.999 56.966 58.100 -0.224 0.000 1.162 182 Y CB 1.028 39.408 38.460 -0.133 0.000 1.147 182 Y HN 0.681 nan 8.280 nan 0.000 0.456 183 E N 4.803 124.730 120.200 -0.456 0.000 2.106 183 E HA -0.308 4.041 4.350 -0.001 0.000 0.175 183 E C 1.010 177.579 176.600 -0.052 0.000 1.448 183 E CA 1.304 57.509 56.400 -0.324 0.000 0.672 183 E CB -1.093 28.307 29.700 -0.501 0.000 1.057 183 E HN 1.198 nan 8.360 nan 0.000 0.321 184 G N -0.139 108.604 108.800 -0.094 0.000 2.397 184 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.211 184 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.211 184 G C 0.119 174.874 174.900 -0.241 0.000 1.077 184 G CA -0.112 44.839 45.100 -0.249 0.000 0.649 184 G HN 0.279 nan 8.290 nan 0.000 0.511 185 F N 2.044 121.976 119.950 -0.030 0.000 2.418 185 F HA 0.541 5.067 4.527 -0.001 0.000 0.341 185 F C 1.153 176.942 175.800 -0.018 0.000 1.120 185 F CA 0.830 58.853 58.000 0.039 0.000 1.232 185 F CB 1.643 40.721 39.000 0.130 0.000 1.175 185 F HN 0.366 nan 8.300 nan 0.000 0.569 186 G N 2.823 111.721 108.800 0.164 0.000 2.687 186 G HA2 0.626 4.586 3.960 -0.001 0.000 0.301 186 G HA3 0.626 4.586 3.960 -0.001 0.000 0.301 186 G C -2.165 172.967 174.900 0.387 0.000 1.416 186 G CA -0.473 44.748 45.100 0.202 0.000 1.005 186 G HN 0.473 nan 8.290 nan 0.000 0.509 187 I N 1.875 122.665 120.570 0.367 0.000 2.498 187 I HA 0.718 4.888 4.170 -0.001 0.000 0.290 187 I C -0.856 175.377 176.117 0.193 0.000 1.032 187 I CA -0.759 60.724 61.300 0.305 0.000 1.073 187 I CB 2.263 40.419 38.000 0.259 0.000 1.251 187 I HN 0.331 nan 8.210 nan 0.000 0.426 188 V N 5.778 125.710 119.914 0.030 0.000 2.888 188 V HA 0.895 5.015 4.120 -0.001 0.000 0.309 188 V C -0.110 175.956 176.094 -0.047 0.000 1.114 188 V CA -0.549 61.702 62.300 -0.081 0.000 0.940 188 V CB 1.846 33.458 31.823 -0.353 0.000 1.021 188 V HN 0.862 nan 8.190 nan 0.000 0.426 189 G N 1.803 110.609 108.800 0.011 0.000 2.591 189 G HA2 0.912 4.872 3.960 -0.001 0.000 0.306 189 G HA3 0.912 4.872 3.960 -0.001 0.000 0.306 189 G C -1.125 173.817 174.900 0.071 0.000 1.334 189 G CA -0.191 44.944 45.100 0.059 0.000 0.981 189 G HN 1.294 nan 8.290 nan 0.000 0.491 190 A N 0.710 123.608 122.820 0.129 0.000 2.574 190 A HA 0.805 5.125 4.320 -0.001 0.000 0.297 190 A C -2.047 175.684 177.584 0.244 0.000 1.062 190 A CA -0.633 51.484 52.037 0.134 0.000 0.686 190 A CB 1.668 20.712 19.000 0.073 0.000 1.285 190 A HN 1.582 nan 8.150 nan 0.000 0.403 191 Y N 0.420 120.726 120.300 0.010 0.000 2.534 191 Y HA 0.677 5.227 4.550 -0.001 0.000 0.345 191 Y C -0.070 175.690 175.900 -0.233 0.000 1.031 191 Y CA 0.091 58.189 58.100 -0.003 0.000 1.022 191 Y CB 2.166 40.616 38.460 -0.017 0.000 1.292 191 Y HN 1.306 nan 8.280 nan 0.000 0.459 192 G N 2.105 110.234 108.800 -1.119 0.000 2.746 192 G HA2 0.711 4.670 3.960 -0.001 0.000 0.297 192 G HA3 0.711 4.670 3.960 -0.001 0.000 0.297 192 G C -2.115 172.168 174.900 -1.029 0.000 1.426 192 G CA -0.345 43.921 45.100 -1.391 0.000 0.989 192 G HN 0.944 nan 8.290 nan 0.000 0.520 193 A N 0.063 122.585 122.820 -0.496 0.000 2.384 193 A HA 1.100 5.420 4.320 -0.001 0.000 0.312 193 A C -0.095 177.592 177.584 0.172 0.000 1.113 193 A CA -0.177 51.797 52.037 -0.105 0.000 0.779 193 A CB 1.942 20.948 19.000 0.009 0.000 1.307 193 A HN 2.482 nan 8.150 nan 0.000 0.436 194 A N 0.937 123.788 122.820 0.052 0.000 2.599 194 A HA 0.608 4.928 4.320 -0.001 0.000 0.294 194 A C -1.499 176.075 177.584 -0.016 0.000 1.055 194 A CA -0.740 51.345 52.037 0.080 0.000 0.683 194 A CB 0.557 19.648 19.000 0.150 0.000 1.278 194 A HN 0.738 nan 8.150 nan 0.000 0.412 195 D N 0.815 121.248 120.400 0.056 0.000 2.400 195 D HA 0.409 5.048 4.640 -0.001 0.000 0.238 195 D C 0.326 176.668 176.300 0.070 0.000 1.157 195 D CA 0.690 54.718 54.000 0.047 0.000 0.889 195 D CB 0.382 41.222 40.800 0.067 0.000 1.199 195 D HN 0.454 nan 8.370 nan 0.000 0.436 196 R N -0.096 120.433 120.500 0.048 0.000 2.664 196 R HA 0.477 4.816 4.340 -0.001 0.000 0.286 196 R C -0.078 176.266 176.300 0.072 0.000 0.967 196 R CA -0.838 55.310 56.100 0.080 0.000 0.933 196 R CB 1.421 31.737 30.300 0.026 0.000 1.146 196 R HN 0.499 nan 8.270 nan 0.000 0.468 197 T N -0.625 113.975 114.554 0.077 0.000 2.898 197 T HA 0.060 4.409 4.350 -0.001 0.000 0.301 197 T C 1.039 175.771 174.700 0.054 0.000 1.049 197 T CA -0.778 61.355 62.100 0.055 0.000 1.095 197 T CB 0.670 69.564 68.868 0.043 0.000 0.976 197 T HN 0.395 nan 8.240 nan 0.000 0.539 198 N N 0.435 119.160 118.700 0.042 0.000 2.094 198 N HA -0.115 4.625 4.740 -0.001 0.000 0.191 198 N C 1.808 177.345 175.510 0.045 0.000 1.023 198 N CA 1.229 54.303 53.050 0.039 0.000 0.857 198 N CB -0.776 37.729 38.487 0.030 0.000 1.013 198 N HN 0.724 nan 8.380 nan 0.000 0.426 199 L N 1.303 122.552 121.223 0.043 0.000 2.079 199 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 199 L C 1.999 178.913 176.870 0.073 0.000 1.081 199 L CA 1.739 56.607 54.840 0.046 0.000 0.752 199 L CB -0.631 41.449 42.059 0.035 0.000 0.896 199 L HN 0.125 nan 8.230 nan 0.000 0.433 200 Q N -0.561 119.299 119.800 0.100 0.000 2.172 200 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 200 Q C 2.149 178.238 176.000 0.148 0.000 0.964 200 Q CA 1.654 57.559 55.803 0.171 0.000 0.855 200 Q CB -0.040 28.810 28.738 0.188 0.000 0.918 200 Q HN 0.677 nan 8.270 nan 0.000 0.444 201 E N 0.200 120.457 120.200 0.095 0.000 2.152 201 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 201 E C 1.581 178.220 176.600 0.064 0.000 0.983 201 E CA 0.664 57.109 56.400 0.075 0.000 0.818 201 E CB 0.016 29.747 29.700 0.053 0.000 0.758 201 E HN 0.273 nan 8.360 nan 0.000 0.467 202 A N 1.162 124.015 122.820 0.056 0.000 2.248 202 A HA -0.087 4.233 4.320 -0.001 0.000 0.210 202 A C 0.804 178.413 177.584 0.040 0.000 1.174 202 A CA 0.537 52.599 52.037 0.042 0.000 0.750 202 A CB -0.028 18.992 19.000 0.033 0.000 0.780 202 A HN 0.059 nan 8.150 nan 0.000 0.478 203 Q N -0.215 119.619 119.800 0.057 0.000 2.259 203 Q HA 0.231 4.571 4.340 -0.001 0.000 0.249 203 Q C -1.585 174.437 176.000 0.037 0.000 0.914 203 Q CA -2.098 53.731 55.803 0.043 0.000 0.904 203 Q CB 0.748 29.520 28.738 0.057 0.000 1.213 203 Q HN 0.229 nan 8.270 nan 0.000 0.428 204 P HA -0.039 nan 4.420 nan 0.000 0.219 204 P C 0.123 177.436 177.300 0.023 0.000 1.150 204 P CA 1.001 64.112 63.100 0.017 0.000 0.814 204 P CB 0.472 32.176 31.700 0.007 0.000 0.787 205 L N -0.291 120.941 121.223 0.015 0.000 2.289 205 L HA 0.645 4.984 4.340 -0.001 0.000 0.285 205 L C 0.590 177.505 176.870 0.074 0.000 1.049 205 L CA -0.272 54.583 54.840 0.025 0.000 0.804 205 L CB 0.915 42.968 42.059 -0.010 0.000 1.195 205 L HN 0.117 nan 8.230 nan 0.000 0.428 206 G N 2.274 111.126 108.800 0.086 0.000 2.895 206 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 206 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 206 G C -1.301 173.653 174.900 0.089 0.000 1.108 206 G CA -0.801 44.371 45.100 0.120 0.000 0.761 206 G HN 0.792 nan 8.290 nan 0.000 0.611 207 N N 0.637 119.377 118.700 0.066 0.000 2.371 207 N HA 0.882 5.622 4.740 -0.001 0.000 0.291 207 N C 0.163 175.693 175.510 0.033 0.000 1.053 207 N CA 1.247 54.326 53.050 0.048 0.000 0.870 207 N CB 1.907 40.418 38.487 0.040 0.000 1.503 207 N HN 2.118 nan 8.380 nan 0.000 0.485 208 G N 1.593 110.409 108.800 0.026 0.000 2.352 208 G HA2 0.070 4.030 3.960 -0.001 0.000 0.302 208 G HA3 0.070 4.030 3.960 -0.001 0.000 0.302 208 G C -0.757 174.147 174.900 0.006 0.000 1.370 208 G CA -0.593 44.514 45.100 0.012 0.000 0.918 208 G HN 0.466 nan 8.290 nan 0.000 0.610 209 K N -0.606 119.794 120.400 0.000 0.000 2.367 209 K HA 0.238 4.557 4.320 -0.001 0.000 0.195 209 K C 0.382 176.972 176.600 -0.017 0.000 1.060 209 K CA 0.459 56.748 56.287 0.002 0.000 1.022 209 K CB 0.077 32.585 32.500 0.012 0.000 0.894 209 K HN 0.375 nan 8.250 nan 0.000 0.540 210 K N 0.396 120.772 120.400 -0.040 0.000 2.375 210 K HA 0.453 4.773 4.320 -0.001 0.000 0.249 210 K C -1.395 175.105 176.600 -0.167 0.000 0.942 210 K CA -0.625 55.614 56.287 -0.080 0.000 0.806 210 K CB 2.208 34.688 32.500 -0.034 0.000 1.227 210 K HN 0.005 nan 8.250 nan 0.000 0.430 211 A N 1.950 124.574 122.820 -0.326 0.000 2.325 211 A HA 0.528 4.848 4.320 -0.001 0.000 0.333 211 A C -0.968 176.379 177.584 -0.395 0.000 1.155 211 A CA -0.389 51.334 52.037 -0.523 0.000 0.814 211 A CB 1.024 19.294 19.000 -1.216 0.000 1.206 211 A HN 0.772 nan 8.150 nan 0.000 0.482 212 E N 0.528 120.553 120.200 -0.292 0.000 2.291 212 E HA 0.446 4.795 4.350 -0.001 0.000 0.276 212 E C -1.598 174.923 176.600 -0.132 0.000 0.896 212 E CA -0.268 56.026 56.400 -0.175 0.000 0.774 212 E CB 1.660 31.354 29.700 -0.011 0.000 1.227 212 E HN 0.721 nan 8.360 nan 0.000 0.413 213 Q N 3.804 123.502 119.800 -0.170 0.000 2.315 213 Q HA 0.529 4.869 4.340 -0.001 0.000 0.273 213 Q C -1.448 174.535 176.000 -0.029 0.000 1.053 213 Q CA -0.877 54.870 55.803 -0.094 0.000 0.817 213 Q CB 2.231 30.976 28.738 0.011 0.000 1.326 213 Q HN 0.534 nan 8.270 nan 0.000 0.423 214 W N 0.740 122.016 121.300 -0.040 0.000 3.363 214 W HA 0.877 5.537 4.660 -0.001 0.000 0.306 214 W C -2.094 174.433 176.519 0.014 0.000 1.253 214 W CA -0.917 56.450 57.345 0.037 0.000 1.195 214 W CB 0.604 30.214 29.460 0.250 0.000 1.366 214 W HN 0.774 nan 8.180 nan 0.000 0.551 215 A N 1.878 124.866 122.820 0.280 0.000 2.609 215 A HA 0.937 5.257 4.320 -0.001 0.000 0.291 215 A C -0.886 176.850 177.584 0.254 0.000 1.096 215 A CA -0.623 51.469 52.037 0.093 0.000 0.684 215 A CB 1.636 20.586 19.000 -0.083 0.000 1.282 215 A HN 0.930 nan 8.150 nan 0.000 0.412 216 T N -1.369 113.304 114.554 0.198 0.000 2.952 216 T HA 0.770 5.120 4.350 -0.001 0.000 0.305 216 T C -0.208 174.539 174.700 0.079 0.000 1.064 216 T CA -0.058 62.147 62.100 0.174 0.000 1.008 216 T CB 1.621 70.676 68.868 0.312 0.000 1.078 216 T HN 1.858 nan 8.240 nan 0.000 0.459 217 G N 1.187 109.967 108.800 -0.033 0.000 2.571 217 G HA2 0.720 4.679 3.960 -0.001 0.000 0.304 217 G HA3 0.720 4.679 3.960 -0.001 0.000 0.304 217 G C -1.824 173.199 174.900 0.206 0.000 1.314 217 G CA -0.989 44.096 45.100 -0.025 0.000 0.975 217 G HN 0.993 nan 8.290 nan 0.000 0.485 218 L N 1.138 122.597 121.223 0.393 0.000 2.436 218 L HA 0.824 5.164 4.340 -0.001 0.000 0.268 218 L C -0.753 176.249 176.870 0.221 0.000 0.974 218 L CA -0.880 54.173 54.840 0.356 0.000 0.826 218 L CB 2.067 44.264 42.059 0.229 0.000 1.291 218 L HN 0.765 nan 8.230 nan 0.000 0.406 219 K N 3.020 123.429 120.400 0.015 0.000 2.508 219 K HA 0.464 4.783 4.320 -0.001 0.000 0.260 219 K C -2.098 174.253 176.600 -0.415 0.000 0.949 219 K CA -0.869 55.186 56.287 -0.387 0.000 0.834 219 K CB 2.134 34.069 32.500 -0.942 0.000 1.365 219 K HN 0.418 nan 8.250 nan 0.000 0.437 220 Y N 1.459 121.335 120.300 -0.706 0.000 2.350 220 Y HA 0.409 4.959 4.550 -0.001 0.000 0.338 220 Y C -1.623 173.881 175.900 -0.659 0.000 0.961 220 Y CA -0.747 56.881 58.100 -0.786 0.000 1.100 220 Y CB 1.980 39.933 38.460 -0.845 0.000 1.179 220 Y HN 0.843 nan 8.280 nan 0.000 0.454 221 D N 5.173 124.881 120.400 -1.152 0.000 2.346 221 D HA 0.667 5.306 4.640 -0.001 0.000 0.255 221 D C -1.581 174.257 176.300 -0.770 0.000 1.276 221 D CA 0.114 53.665 54.000 -0.748 0.000 0.941 221 D CB 0.713 41.273 40.800 -0.399 0.000 1.199 221 D HN 0.836 nan 8.370 nan 0.000 0.537 222 A N 2.903 125.257 122.820 -0.777 0.000 2.569 222 A HA 0.487 4.806 4.320 -0.001 0.000 0.292 222 A C -0.497 176.958 177.584 -0.214 0.000 1.032 222 A CA -0.529 51.223 52.037 -0.474 0.000 0.669 222 A CB 0.387 19.086 19.000 -0.502 0.000 1.290 222 A HN 0.533 nan 8.150 nan 0.000 0.422 223 N N 1.890 120.526 118.700 -0.106 0.000 2.702 223 N HA -0.282 4.457 4.740 -0.001 0.000 0.255 223 N C 0.203 175.655 175.510 -0.098 0.000 0.983 223 N CA 1.633 54.660 53.050 -0.038 0.000 0.768 223 N CB -1.742 36.777 38.487 0.052 0.000 0.918 223 N HN 1.228 nan 8.380 nan 0.000 0.540 224 N N -3.713 114.837 118.700 -0.249 0.000 2.972 224 N HA -0.206 4.533 4.740 -0.001 0.000 0.225 224 N C -0.515 174.661 175.510 -0.556 0.000 0.883 224 N CA 1.475 54.201 53.050 -0.541 0.000 1.010 224 N CB -1.399 36.529 38.487 -0.932 0.000 1.052 224 N HN 0.729 nan 8.380 nan 0.000 0.598 225 I N 0.672 121.133 120.570 -0.180 0.000 2.428 225 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 225 I C -0.093 176.022 176.117 -0.004 0.000 1.019 225 I CA -0.462 60.856 61.300 0.029 0.000 1.351 225 I CB 0.734 38.882 38.000 0.245 0.000 1.412 225 I HN 0.023 nan 8.210 nan 0.000 0.513 226 Y N 7.310 127.559 120.300 -0.086 0.000 2.322 226 Y HA 0.580 5.129 4.550 -0.001 0.000 0.324 226 Y C -1.264 174.610 175.900 -0.043 0.000 1.027 226 Y CA -0.849 57.182 58.100 -0.115 0.000 1.179 226 Y CB 1.501 39.866 38.460 -0.158 0.000 1.136 226 Y HN 0.465 nan 8.280 nan 0.000 0.449 227 L N 5.453 126.473 121.223 -0.339 0.000 2.346 227 L HA 1.070 5.410 4.340 -0.001 0.000 0.276 227 L C -1.491 175.123 176.870 -0.428 0.000 1.006 227 L CA -0.367 54.343 54.840 -0.216 0.000 0.817 227 L CB 1.694 43.696 42.059 -0.094 0.000 1.272 227 L HN 0.666 nan 8.230 nan 0.000 0.421 228 A N 3.636 126.352 122.820 -0.172 0.000 2.549 228 A HA 0.945 5.265 4.320 -0.001 0.000 0.297 228 A C -1.372 176.247 177.584 0.060 0.000 1.061 228 A CA -0.122 51.857 52.037 -0.096 0.000 0.690 228 A CB 1.732 20.716 19.000 -0.027 0.000 1.287 228 A HN 1.244 nan 8.150 nan 0.000 0.402 229 A N 1.399 124.288 122.820 0.115 0.000 2.414 229 A HA 0.814 5.134 4.320 -0.001 0.000 0.306 229 A C -0.791 176.890 177.584 0.161 0.000 1.054 229 A CA -0.620 51.495 52.037 0.131 0.000 0.724 229 A CB 1.157 20.227 19.000 0.117 0.000 1.267 229 A HN 0.835 nan 8.150 nan 0.000 0.418 230 N N 0.060 118.838 118.700 0.130 0.000 2.296 230 N HA 0.551 5.291 4.740 -0.001 0.000 0.294 230 N C -1.866 173.724 175.510 0.132 0.000 1.033 230 N CA -0.237 52.874 53.050 0.103 0.000 0.839 230 N CB 1.946 40.453 38.487 0.034 0.000 1.395 230 N HN 0.659 nan 8.380 nan 0.000 0.479 231 Y N 1.352 121.665 120.300 0.021 0.000 2.391 231 Y HA 0.746 5.296 4.550 -0.001 0.000 0.341 231 Y C -0.264 175.563 175.900 -0.121 0.000 0.965 231 Y CA -0.381 57.711 58.100 -0.013 0.000 1.067 231 Y CB 1.528 40.024 38.460 0.059 0.000 1.199 231 Y HN 0.555 nan 8.280 nan 0.000 0.450 232 G N 3.908 112.021 108.800 -1.145 0.000 2.660 232 G HA2 0.594 4.553 3.960 -0.001 0.000 0.290 232 G HA3 0.594 4.553 3.960 -0.001 0.000 0.290 232 G C -1.970 172.075 174.900 -1.424 0.000 1.432 232 G CA -1.004 43.318 45.100 -1.296 0.000 0.807 232 G HN 0.540 nan 8.290 nan 0.000 0.485 233 E N -0.569 118.731 120.200 -1.500 0.000 2.340 233 E HA 0.591 4.941 4.350 -0.001 0.000 0.273 233 E C -0.765 175.495 176.600 -0.566 0.000 0.891 233 E CA -0.884 55.018 56.400 -0.831 0.000 0.757 233 E CB 2.651 32.056 29.700 -0.492 0.000 1.231 233 E HN 0.662 nan 8.360 nan 0.000 0.439 234 T N -0.213 114.180 114.554 -0.267 0.000 2.924 234 T HA 0.638 4.988 4.350 -0.001 0.000 0.291 234 T C -0.466 174.198 174.700 -0.060 0.000 1.045 234 T CA -0.955 61.061 62.100 -0.141 0.000 1.015 234 T CB 1.731 70.549 68.868 -0.083 0.000 1.103 234 T HN 0.414 nan 8.240 nan 0.000 0.496 235 R N 1.858 122.328 120.500 -0.049 0.000 2.507 235 R HA 0.337 4.677 4.340 -0.001 0.000 0.298 235 R C -0.508 175.743 176.300 -0.081 0.000 1.087 235 R CA -0.451 55.634 56.100 -0.025 0.000 0.917 235 R CB 0.275 30.585 30.300 0.017 0.000 1.173 235 R HN 0.862 nan 8.270 nan 0.000 0.472 236 N N 1.882 120.555 118.700 -0.044 0.000 2.725 236 N HA -0.250 4.490 4.740 -0.001 0.000 0.249 236 N C -0.240 175.134 175.510 -0.228 0.000 1.103 236 N CA 1.372 54.380 53.050 -0.070 0.000 0.707 236 N CB -1.046 37.379 38.487 -0.103 0.000 1.043 236 N HN 0.682 nan 8.380 nan 0.000 0.553 237 A N -1.329 121.420 122.820 -0.118 0.000 2.009 237 A HA 0.171 4.490 4.320 -0.001 0.000 0.197 237 A C 0.787 178.471 177.584 0.167 0.000 1.471 237 A CA 0.938 52.898 52.037 -0.128 0.000 0.973 237 A CB -0.051 18.866 19.000 -0.140 0.000 1.020 237 A HN 0.308 nan 8.150 nan 0.000 0.476 238 T N 2.207 116.855 114.554 0.157 0.000 2.799 238 T HA 0.438 4.787 4.350 -0.001 0.000 0.296 238 T C -2.714 172.056 174.700 0.117 0.000 0.947 238 T CA -1.424 60.706 62.100 0.050 0.000 1.141 238 T CB 0.729 69.597 68.868 0.001 0.000 0.891 238 T HN 0.210 nan 8.240 nan 0.000 0.533 239 P HA 0.458 nan 4.420 nan 0.000 0.275 239 P C -0.409 176.694 177.300 -0.329 0.000 1.227 239 P CA -0.563 62.292 63.100 -0.408 0.000 0.781 239 P CB 0.533 31.979 31.700 -0.425 0.000 0.906 240 I N -0.901 119.481 120.570 -0.312 0.000 2.722 240 I HA 0.670 4.840 4.170 -0.001 0.000 0.295 240 I C -0.828 175.191 176.117 -0.163 0.000 1.161 240 I CA -0.871 60.324 61.300 -0.174 0.000 1.032 240 I CB 2.618 40.560 38.000 -0.097 0.000 1.244 240 I HN 0.226 nan 8.210 nan 0.000 0.421 241 T N 0.147 114.634 114.554 -0.111 0.000 2.881 241 T HA 0.401 4.751 4.350 -0.001 0.000 0.290 241 T C -0.653 174.001 174.700 -0.077 0.000 1.000 241 T CA -0.692 61.347 62.100 -0.102 0.000 0.978 241 T CB 1.522 70.326 68.868 -0.107 0.000 0.997 241 T HN 0.661 nan 8.240 nan 0.000 0.443 242 N N 2.142 120.807 118.700 -0.058 0.000 2.415 242 N HA 0.192 4.931 4.740 -0.001 0.000 0.246 242 N C 0.815 176.274 175.510 -0.086 0.000 1.078 242 N CA -0.430 52.600 53.050 -0.033 0.000 0.942 242 N CB 0.894 39.399 38.487 0.029 0.000 1.140 242 N HN 0.637 nan 8.380 nan 0.000 0.501 243 K N 2.404 122.672 120.400 -0.220 0.000 2.365 243 K HA -0.030 4.290 4.320 -0.001 0.000 0.199 243 K C 0.676 177.081 176.600 -0.325 0.000 1.045 243 K CA 1.004 57.100 56.287 -0.318 0.000 0.962 243 K CB 0.120 32.364 32.500 -0.427 0.000 0.759 243 K HN 0.438 nan 8.250 nan 0.000 0.469 244 F N 0.291 120.238 119.950 -0.005 0.000 2.335 244 F HA -0.070 4.456 4.527 -0.001 0.000 0.296 244 F C 2.545 178.342 175.800 -0.005 0.000 1.091 244 F CA 1.013 59.011 58.000 -0.003 0.000 1.399 244 F CB -0.441 38.559 39.000 0.001 0.000 1.067 244 F HN 0.007 nan 8.300 nan 0.000 0.520 245 T N -4.130 110.518 114.554 0.156 0.000 3.054 245 T HA 0.176 4.525 4.350 -0.001 0.000 0.255 245 T C 0.313 175.034 174.700 0.034 0.000 1.035 245 T CA -0.148 62.003 62.100 0.086 0.000 0.941 245 T CB -0.870 68.042 68.868 0.074 0.000 1.026 245 T HN 0.154 nan 8.240 nan 0.000 0.533 246 N N 1.238 119.942 118.700 0.007 0.000 2.642 246 N HA -0.129 4.611 4.740 -0.001 0.000 0.269 246 N C -1.096 174.399 175.510 -0.025 0.000 1.073 246 N CA 1.009 54.046 53.050 -0.023 0.000 0.748 246 N CB -1.010 37.464 38.487 -0.021 0.000 0.894 246 N HN 0.486 nan 8.380 nan 0.000 0.548 247 T N -0.392 114.144 114.554 -0.031 0.000 2.900 247 T HA 0.750 5.099 4.350 -0.001 0.000 0.295 247 T C -0.210 174.451 174.700 -0.065 0.000 1.044 247 T CA -0.443 61.635 62.100 -0.035 0.000 0.995 247 T CB 1.781 70.641 68.868 -0.013 0.000 1.072 247 T HN 0.297 nan 8.240 nan 0.000 0.473 248 S N 0.496 116.145 115.700 -0.086 0.000 2.740 248 S HA 1.036 5.506 4.470 -0.001 0.000 0.300 248 S C 0.088 174.584 174.600 -0.174 0.000 1.147 248 S CA -0.037 58.075 58.200 -0.146 0.000 0.871 248 S CB 1.982 65.078 63.200 -0.173 0.000 1.173 248 S HN 1.399 nan 8.310 nan 0.000 0.510 249 G N -0.112 108.492 108.800 -0.326 0.000 2.384 249 G HA2 0.316 4.275 3.960 -0.001 0.000 0.150 249 G HA3 0.316 4.275 3.960 -0.001 0.000 0.150 249 G C -1.942 172.513 174.900 -0.742 0.000 1.269 249 G CA -0.669 44.185 45.100 -0.410 0.000 1.094 249 G HN 0.815 nan 8.290 nan 0.000 0.467 250 F N 1.028 120.968 119.950 -0.017 0.000 2.588 250 F HA 0.745 5.271 4.527 -0.001 0.000 0.310 250 F C 0.569 176.358 175.800 -0.020 0.000 1.082 250 F CA -0.258 57.728 58.000 -0.023 0.000 0.929 250 F CB 2.498 41.500 39.000 0.003 0.000 1.254 250 F HN 0.745 nan 8.300 nan 0.000 0.455 251 A N 2.084 125.006 122.820 0.170 0.000 2.354 251 A HA 0.236 4.556 4.320 -0.001 0.000 0.281 251 A C 0.994 178.628 177.584 0.085 0.000 1.174 251 A CA -0.435 51.655 52.037 0.089 0.000 0.828 251 A CB -0.039 18.992 19.000 0.052 0.000 1.099 251 A HN 0.899 nan 8.150 nan 0.000 0.516 252 N N 0.416 119.156 118.700 0.067 0.000 2.192 252 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 252 N C 0.132 175.664 175.510 0.036 0.000 1.013 252 N CA 1.376 54.456 53.050 0.050 0.000 0.863 252 N CB 0.041 38.555 38.487 0.046 0.000 0.990 252 N HN 0.610 nan 8.380 nan 0.000 0.430 253 K N -0.025 120.395 120.400 0.034 0.000 2.561 253 K HA 0.203 4.522 4.320 -0.001 0.000 0.254 253 K C -1.496 175.111 176.600 0.012 0.000 0.942 253 K CA -0.517 55.785 56.287 0.024 0.000 0.818 253 K CB 1.489 34.013 32.500 0.038 0.000 1.306 253 K HN -0.004 nan 8.250 nan 0.000 0.435 254 T N 0.081 114.624 114.554 -0.019 0.000 2.900 254 T HA 0.581 4.930 4.350 -0.001 0.000 0.295 254 T C -0.868 173.776 174.700 -0.093 0.000 1.044 254 T CA -0.892 61.186 62.100 -0.037 0.000 0.995 254 T CB 1.513 70.359 68.868 -0.036 0.000 1.072 254 T HN 0.439 nan 8.240 nan 0.000 0.473 255 Q N 1.502 121.256 119.800 -0.077 0.000 2.322 255 Q HA 0.484 4.824 4.340 -0.001 0.000 0.265 255 Q C -1.295 174.596 176.000 -0.181 0.000 0.985 255 Q CA -0.888 54.836 55.803 -0.132 0.000 0.849 255 Q CB 1.476 30.243 28.738 0.049 0.000 1.274 255 Q HN 0.616 nan 8.270 nan 0.000 0.449 256 D N 2.055 122.220 120.400 -0.392 0.000 2.502 256 D HA 0.459 5.099 4.640 -0.001 0.000 0.249 256 D C -1.024 175.113 176.300 -0.272 0.000 1.092 256 D CA -0.369 53.453 54.000 -0.297 0.000 0.839 256 D CB 2.318 42.943 40.800 -0.292 0.000 1.264 256 D HN 0.121 nan 8.370 nan 0.000 0.511 257 V N 2.931 122.783 119.914 -0.105 0.000 2.638 257 V HA 0.437 4.557 4.120 -0.001 0.000 0.306 257 V C -0.946 175.122 176.094 -0.043 0.000 1.052 257 V CA -0.677 61.633 62.300 0.016 0.000 0.885 257 V CB 2.452 34.373 31.823 0.163 0.000 0.999 257 V HN 0.375 nan 8.190 nan 0.000 0.424 258 L N 5.856 127.083 121.223 0.007 0.000 2.431 258 L HA 0.677 5.017 4.340 -0.001 0.000 0.266 258 L C -0.950 175.960 176.870 0.066 0.000 0.978 258 L CA -0.295 54.535 54.840 -0.015 0.000 0.822 258 L CB 2.048 44.092 42.059 -0.025 0.000 1.310 258 L HN 0.509 nan 8.230 nan 0.000 0.409 259 L N 3.435 124.705 121.223 0.078 0.000 2.431 259 L HA 0.738 5.078 4.340 -0.001 0.000 0.266 259 L C -0.846 176.093 176.870 0.114 0.000 0.978 259 L CA -0.816 54.090 54.840 0.110 0.000 0.822 259 L CB 2.873 45.012 42.059 0.132 0.000 1.310 259 L HN 0.263 nan 8.230 nan 0.000 0.409 260 V N 1.943 121.931 119.914 0.122 0.000 2.733 260 V HA 0.867 4.987 4.120 -0.001 0.000 0.306 260 V C -1.004 175.175 176.094 0.142 0.000 1.084 260 V CA -0.161 62.225 62.300 0.144 0.000 0.905 260 V CB 2.059 33.980 31.823 0.164 0.000 1.010 260 V HN 0.858 nan 8.190 nan 0.000 0.424 261 A N 5.596 128.495 122.820 0.132 0.000 2.331 261 A HA 0.945 5.264 4.320 -0.001 0.000 0.320 261 A C -0.809 176.846 177.584 0.119 0.000 1.138 261 A CA -0.547 51.562 52.037 0.120 0.000 0.790 261 A CB 1.646 20.703 19.000 0.096 0.000 1.206 261 A HN 0.834 nan 8.150 nan 0.000 0.470 262 Q N 0.286 120.163 119.800 0.129 0.000 2.309 262 Q HA 0.462 4.801 4.340 -0.001 0.000 0.273 262 Q C -2.036 173.998 176.000 0.055 0.000 1.040 262 Q CA -0.437 55.402 55.803 0.061 0.000 0.834 262 Q CB 2.809 31.549 28.738 0.003 0.000 1.345 262 Q HN 0.772 nan 8.270 nan 0.000 0.414 263 Y N 0.957 121.153 120.300 -0.172 0.000 2.524 263 Y HA 0.524 5.073 4.550 -0.001 0.000 0.344 263 Y C -1.111 174.486 175.900 -0.505 0.000 1.012 263 Y CA -0.643 57.298 58.100 -0.265 0.000 1.068 263 Y CB 2.078 40.397 38.460 -0.236 0.000 1.249 263 Y HN 0.518 nan 8.280 nan 0.000 0.468 264 Q N 4.422 123.603 119.800 -1.030 0.000 2.339 264 Q HA 0.407 4.747 4.340 -0.001 0.000 0.268 264 Q C -2.026 173.614 176.000 -0.601 0.000 1.027 264 Q CA -0.293 55.047 55.803 -0.772 0.000 0.759 264 Q CB 0.488 28.897 28.738 -0.548 0.000 1.244 264 Q HN 0.590 nan 8.270 nan 0.000 0.464 265 F N 1.977 121.809 119.950 -0.197 0.000 2.375 265 F HA 0.217 4.743 4.527 -0.001 0.000 0.333 265 F C 1.283 176.962 175.800 -0.201 0.000 1.104 265 F CA -0.866 57.050 58.000 -0.140 0.000 1.149 265 F CB 0.952 39.753 39.000 -0.332 0.000 1.190 265 F HN 0.559 nan 8.300 nan 0.000 0.533 266 D N 1.506 122.031 120.400 0.207 0.000 2.172 266 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 266 D C 1.734 178.135 176.300 0.168 0.000 0.999 266 D CA 1.935 56.035 54.000 0.167 0.000 0.856 266 D CB -0.228 40.710 40.800 0.231 0.000 0.934 266 D HN 0.531 nan 8.370 nan 0.000 0.453 267 F N -2.649 117.406 119.950 0.175 0.000 2.743 267 F HA 0.442 4.969 4.527 -0.001 0.000 0.297 267 F C 1.579 177.495 175.800 0.194 0.000 1.131 267 F CA 0.621 58.723 58.000 0.171 0.000 1.426 267 F CB 0.245 39.351 39.000 0.176 0.000 1.116 267 F HN -0.020 nan 8.300 nan 0.000 0.583 268 G N 0.818 109.402 108.800 -0.361 0.000 3.006 268 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.195 268 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.195 268 G C -0.272 174.427 174.900 -0.335 0.000 1.034 268 G CA -0.224 44.678 45.100 -0.330 0.000 0.807 268 G HN 0.298 nan 8.290 nan 0.000 0.469 269 L N 2.073 123.101 121.223 -0.325 0.000 2.462 269 L HA 0.551 4.891 4.340 -0.001 0.000 0.272 269 L C 0.735 177.412 176.870 -0.321 0.000 1.166 269 L CA -0.228 54.581 54.840 -0.051 0.000 0.880 269 L CB 0.570 42.756 42.059 0.212 0.000 1.142 269 L HN 0.290 nan 8.230 nan 0.000 0.473 270 R N 7.267 127.561 120.500 -0.343 0.000 2.352 270 R HA 0.422 4.762 4.340 -0.001 0.000 0.304 270 R C -2.605 173.551 176.300 -0.241 0.000 1.104 270 R CA -1.755 54.080 56.100 -0.442 0.000 0.991 270 R CB 1.085 31.064 30.300 -0.535 0.000 1.140 270 R HN 0.330 nan 8.270 nan 0.000 0.540 271 P HA 0.116 nan 4.420 nan 0.000 0.272 271 P C -1.060 176.218 177.300 -0.037 0.000 1.223 271 P CA -0.169 62.905 63.100 -0.043 0.000 0.784 271 P CB 1.455 33.170 31.700 0.025 0.000 0.923 272 S N 1.678 117.390 115.700 0.020 0.000 2.572 272 S HA 0.558 5.028 4.470 -0.001 0.000 0.274 272 S C -0.615 174.036 174.600 0.084 0.000 1.150 272 S CA -0.477 57.747 58.200 0.039 0.000 0.944 272 S CB 0.846 64.058 63.200 0.020 0.000 1.071 272 S HN 0.240 nan 8.310 nan 0.000 0.479 273 I N 2.241 122.872 120.570 0.102 0.000 2.545 273 I HA 0.829 4.999 4.170 -0.001 0.000 0.292 273 I C -0.077 176.137 176.117 0.162 0.000 1.040 273 I CA -0.657 60.727 61.300 0.140 0.000 1.068 273 I CB 1.352 39.431 38.000 0.132 0.000 1.251 273 I HN 0.807 nan 8.210 nan 0.000 0.424 274 A N 5.576 128.520 122.820 0.207 0.000 2.572 274 A HA 0.757 5.076 4.320 -0.001 0.000 0.295 274 A C -2.183 175.518 177.584 0.195 0.000 1.072 274 A CA -0.515 51.639 52.037 0.195 0.000 0.691 274 A CB 2.063 21.179 19.000 0.193 0.000 1.291 274 A HN 0.597 nan 8.150 nan 0.000 0.404 275 Y N 0.540 120.788 120.300 -0.087 0.000 2.442 275 Y HA 0.706 5.255 4.550 -0.001 0.000 0.344 275 Y C -0.594 175.077 175.900 -0.383 0.000 0.976 275 Y CA -0.179 57.706 58.100 -0.357 0.000 1.040 275 Y CB 2.440 40.630 38.460 -0.450 0.000 1.228 275 Y HN 0.657 nan 8.280 nan 0.000 0.451 276 T N 6.797 120.491 114.554 -1.433 0.000 3.011 276 T HA 0.374 4.724 4.350 -0.001 0.000 0.303 276 T C -1.590 172.327 174.700 -1.305 0.000 0.997 276 T CA -0.974 60.417 62.100 -1.182 0.000 1.007 276 T CB 1.117 69.276 68.868 -1.181 0.000 1.017 276 T HN 0.507 nan 8.240 nan 0.000 0.443 277 K N 2.076 122.006 120.400 -0.783 0.000 2.615 277 K HA 0.537 4.857 4.320 -0.001 0.000 0.249 277 K C -1.458 175.011 176.600 -0.219 0.000 0.977 277 K CA -0.463 55.542 56.287 -0.471 0.000 0.833 277 K CB 1.875 34.187 32.500 -0.313 0.000 1.208 277 K HN 0.596 nan 8.250 nan 0.000 0.443 278 S N 3.558 119.164 115.700 -0.157 0.000 2.552 278 S HA 0.527 4.997 4.470 -0.001 0.000 0.314 278 S C -1.485 173.094 174.600 -0.035 0.000 1.099 278 S CA -0.737 57.415 58.200 -0.081 0.000 1.070 278 S CB 0.647 63.820 63.200 -0.044 0.000 0.998 278 S HN 0.614 nan 8.310 nan 0.000 0.474 279 K N 2.996 123.385 120.400 -0.019 0.000 2.378 279 K HA 0.862 5.182 4.320 -0.001 0.000 0.252 279 K C -0.659 175.948 176.600 0.011 0.000 0.931 279 K CA -0.665 55.626 56.287 0.007 0.000 0.794 279 K CB 1.513 34.025 32.500 0.020 0.000 1.181 279 K HN 0.487 nan 8.250 nan 0.000 0.425 280 A N 3.371 126.204 122.820 0.021 0.000 2.302 280 A HA 0.640 4.959 4.320 -0.001 0.000 0.285 280 A C -0.755 176.847 177.584 0.030 0.000 1.105 280 A CA -0.600 51.452 52.037 0.024 0.000 0.816 280 A CB 0.490 19.507 19.000 0.027 0.000 1.067 280 A HN 0.743 nan 8.150 nan 0.000 0.489 281 K N 0.245 120.665 120.400 0.032 0.000 2.477 281 K HA 0.425 4.745 4.320 -0.001 0.000 0.255 281 K C -1.316 175.306 176.600 0.037 0.000 0.952 281 K CA -0.628 55.681 56.287 0.036 0.000 0.826 281 K CB 1.878 34.402 32.500 0.040 0.000 1.331 281 K HN 0.705 nan 8.250 nan 0.000 0.437 282 D N -0.279 120.143 120.400 0.036 0.000 2.870 282 D HA -0.145 4.494 4.640 -0.001 0.000 0.228 282 D C -0.569 175.753 176.300 0.036 0.000 1.147 282 D CA 0.564 54.586 54.000 0.036 0.000 0.757 282 D CB -1.297 39.525 40.800 0.037 0.000 1.091 282 D HN 0.069 nan 8.370 nan 0.000 0.429 283 V N 1.431 121.366 119.914 0.035 0.000 2.427 283 V HA 0.061 4.181 4.120 -0.001 0.000 0.268 283 V C 1.064 177.178 176.094 0.033 0.000 1.046 283 V CA -0.511 61.810 62.300 0.035 0.000 0.970 283 V CB 0.704 32.547 31.823 0.034 0.000 1.001 283 V HN 0.139 nan 8.190 nan 0.000 0.476 284 E N 4.472 124.691 120.200 0.032 0.000 2.558 284 E HA 0.105 4.455 4.350 -0.001 0.000 0.255 284 E C 1.199 177.816 176.600 0.028 0.000 0.968 284 E CA 0.718 57.135 56.400 0.029 0.000 0.939 284 E CB 0.095 29.812 29.700 0.028 0.000 0.921 284 E HN 1.028 nan 8.360 nan 0.000 0.477 285 G N 2.618 111.434 108.800 0.026 0.000 2.253 285 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.251 285 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.251 285 G C 0.641 175.557 174.900 0.026 0.000 0.998 285 G CA 0.386 45.501 45.100 0.025 0.000 0.621 285 G HN 0.525 nan 8.290 nan 0.000 0.524 286 I N -1.096 119.492 120.570 0.030 0.000 3.878 286 I HA 0.570 4.740 4.170 -0.001 0.000 0.273 286 I C 2.102 178.238 176.117 0.031 0.000 1.165 286 I CA 1.615 62.935 61.300 0.033 0.000 1.360 286 I CB 0.177 38.204 38.000 0.045 0.000 1.539 286 I HN 1.236 nan 8.210 nan 0.000 0.447 287 G N 0.558 109.377 108.800 0.032 0.000 3.299 287 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.251 287 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.251 287 G C -0.867 174.053 174.900 0.035 0.000 1.741 287 G CA -0.081 45.038 45.100 0.032 0.000 1.151 287 G HN 0.214 nan 8.290 nan 0.000 0.561 288 D N 1.316 121.737 120.400 0.035 0.000 2.198 288 D HA 0.612 5.251 4.640 -0.001 0.000 0.245 288 D C 0.138 176.462 176.300 0.040 0.000 1.079 288 D CA 0.137 54.159 54.000 0.037 0.000 0.854 288 D CB 1.865 42.687 40.800 0.038 0.000 1.148 288 D HN 0.752 nan 8.370 nan 0.000 0.456 289 V N 0.751 120.689 119.914 0.041 0.000 2.888 289 V HA 0.338 4.457 4.120 -0.001 0.000 0.309 289 V C -0.521 175.597 176.094 0.040 0.000 1.114 289 V CA -1.145 61.182 62.300 0.045 0.000 0.940 289 V CB 2.365 34.217 31.823 0.048 0.000 1.021 289 V HN 0.246 nan 8.190 nan 0.000 0.426 290 D N 2.043 122.469 120.400 0.043 0.000 2.304 290 D HA 0.510 5.150 4.640 -0.001 0.000 0.250 290 D C 0.724 177.048 176.300 0.039 0.000 1.107 290 D CA -0.040 53.981 54.000 0.035 0.000 0.885 290 D CB 1.771 42.593 40.800 0.037 0.000 1.192 290 D HN 0.461 nan 8.370 nan 0.000 0.436 291 L N 0.989 122.232 121.223 0.033 0.000 2.433 291 L HA 0.236 4.575 4.340 -0.001 0.000 0.200 291 L C 0.151 177.062 176.870 0.069 0.000 1.059 291 L CA 0.290 55.162 54.840 0.053 0.000 0.835 291 L CB 0.242 42.339 42.059 0.063 0.000 1.076 291 L HN 0.149 nan 8.230 nan 0.000 0.481 292 V N 0.113 120.043 119.914 0.027 0.000 2.789 292 V HA 0.507 4.626 4.120 -0.001 0.000 0.311 292 V C -1.127 174.888 176.094 -0.132 0.000 1.073 292 V CA -0.661 61.643 62.300 0.007 0.000 0.921 292 V CB 1.948 33.763 31.823 -0.013 0.000 1.009 292 V HN 0.218 nan 8.190 nan 0.000 0.426 293 N N 3.116 121.727 118.700 -0.147 0.000 2.976 293 N HA 0.418 5.157 4.740 -0.001 0.000 0.249 293 N C -1.671 173.745 175.510 -0.157 0.000 1.258 293 N CA -0.369 52.535 53.050 -0.243 0.000 0.864 293 N CB 1.556 40.003 38.487 -0.066 0.000 1.551 293 N HN 0.764 nan 8.380 nan 0.000 0.607 294 Y N 0.747 120.823 120.300 -0.373 0.000 2.677 294 Y HA 0.706 5.255 4.550 -0.001 0.000 0.334 294 Y C -1.863 173.853 175.900 -0.306 0.000 1.196 294 Y CA -1.343 56.605 58.100 -0.253 0.000 1.059 294 Y CB 0.648 38.901 38.460 -0.346 0.000 1.315 294 Y HN 0.074 nan 8.280 nan 0.000 0.455 295 F N 1.359 121.472 119.950 0.272 0.000 2.507 295 F HA 0.571 5.098 4.527 -0.001 0.000 0.327 295 F C 0.029 175.976 175.800 0.244 0.000 1.068 295 F CA -0.697 57.465 58.000 0.270 0.000 0.965 295 F CB 1.949 41.057 39.000 0.180 0.000 1.192 295 F HN 0.588 nan 8.300 nan 0.000 0.476 296 E N 2.137 122.573 120.200 0.394 0.000 2.224 296 E HA 0.500 4.850 4.350 -0.001 0.000 0.265 296 E C -1.952 174.770 176.600 0.202 0.000 0.878 296 E CA -0.468 56.076 56.400 0.240 0.000 0.759 296 E CB 2.179 32.005 29.700 0.211 0.000 1.164 296 E HN 0.413 nan 8.360 nan 0.000 0.414 297 V N 2.876 122.887 119.914 0.163 0.000 2.495 297 V HA 0.855 4.974 4.120 -0.001 0.000 0.298 297 V C 0.302 176.498 176.094 0.170 0.000 1.031 297 V CA -0.232 62.144 62.300 0.128 0.000 0.871 297 V CB 1.572 33.422 31.823 0.045 0.000 0.988 297 V HN 0.758 nan 8.190 nan 0.000 0.432 298 G N 2.781 111.666 108.800 0.140 0.000 2.632 298 G HA2 0.783 4.742 3.960 -0.001 0.000 0.292 298 G HA3 0.783 4.742 3.960 -0.001 0.000 0.292 298 G C -1.516 173.448 174.900 0.107 0.000 1.465 298 G CA 0.029 45.217 45.100 0.148 0.000 0.824 298 G HN 1.110 nan 8.290 nan 0.000 0.509 299 A N 0.191 123.085 122.820 0.123 0.000 2.475 299 A HA 0.942 5.261 4.320 -0.001 0.000 0.301 299 A C -0.304 177.357 177.584 0.129 0.000 1.059 299 A CA -0.601 51.490 52.037 0.089 0.000 0.710 299 A CB 1.896 20.955 19.000 0.098 0.000 1.288 299 A HN 1.076 nan 8.150 nan 0.000 0.408 300 T N 1.028 115.613 114.554 0.052 0.000 2.829 300 T HA 0.499 4.849 4.350 -0.001 0.000 0.280 300 T C -1.146 173.568 174.700 0.023 0.000 0.999 300 T CA -0.064 62.106 62.100 0.116 0.000 0.983 300 T CB 0.940 69.851 68.868 0.071 0.000 0.968 300 T HN 0.498 nan 8.240 nan 0.000 0.446 301 Y N 3.098 123.380 120.300 -0.031 0.000 2.356 301 Y HA 0.449 4.998 4.550 -0.001 0.000 0.334 301 Y C -1.232 174.618 175.900 -0.084 0.000 0.958 301 Y CA -1.242 56.754 58.100 -0.173 0.000 1.196 301 Y CB 0.621 38.943 38.460 -0.230 0.000 1.137 301 Y HN 0.530 nan 8.280 nan 0.000 0.485 302 Y N 7.266 127.188 120.300 -0.631 0.000 2.425 302 Y HA 0.139 4.688 4.550 -0.001 0.000 0.347 302 Y C 0.245 175.665 175.900 -0.800 0.000 0.976 302 Y CA -1.335 56.450 58.100 -0.525 0.000 1.190 302 Y CB -0.037 38.256 38.460 -0.278 0.000 1.136 302 Y HN 0.729 nan 8.280 nan 0.000 0.517 303 F N 1.194 120.980 119.950 -0.274 0.000 2.186 303 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 303 F C 0.716 176.462 175.800 -0.090 0.000 1.090 303 F CA 1.133 59.010 58.000 -0.205 0.000 1.307 303 F CB -0.085 38.880 39.000 -0.058 0.000 1.019 303 F HN 0.537 nan 8.300 nan 0.000 0.489 304 N N -1.783 116.984 118.700 0.111 0.000 3.427 304 N HA 0.060 4.799 4.740 -0.001 0.000 0.313 304 N C -0.178 175.304 175.510 -0.048 0.000 1.491 304 N CA -0.615 52.459 53.050 0.040 0.000 0.870 304 N CB 0.184 38.708 38.487 0.062 0.000 1.763 304 N HN -0.072 nan 8.380 nan 0.000 0.502 305 K N -0.934 119.430 120.400 -0.060 0.000 2.574 305 K HA 0.125 4.444 4.320 -0.001 0.000 0.193 305 K C -0.089 176.423 176.600 -0.147 0.000 1.035 305 K CA 1.405 57.618 56.287 -0.123 0.000 0.982 305 K CB -0.447 32.003 32.500 -0.083 0.000 0.795 305 K HN 0.493 nan 8.250 nan 0.000 0.491 306 N N -0.949 117.687 118.700 -0.107 0.000 2.445 306 N HA 0.145 4.885 4.740 -0.001 0.000 0.204 306 N C -0.490 174.935 175.510 -0.143 0.000 1.098 306 N CA -0.227 52.726 53.050 -0.162 0.000 0.859 306 N CB 0.467 38.903 38.487 -0.085 0.000 1.249 306 N HN 0.055 nan 8.380 nan 0.000 0.462 307 M N 0.678 120.282 119.600 0.007 0.000 2.535 307 M HA 0.472 4.952 4.480 -0.001 0.000 0.314 307 M C -1.505 174.938 176.300 0.239 0.000 1.153 307 M CA -0.520 54.860 55.300 0.132 0.000 0.924 307 M CB 1.916 34.608 32.600 0.154 0.000 1.710 307 M HN 0.062 nan 8.290 nan 0.000 0.451 308 S N 0.790 116.661 115.700 0.284 0.000 2.596 308 S HA 0.972 5.442 4.470 -0.001 0.000 0.270 308 S C -1.144 173.665 174.600 0.348 0.000 1.155 308 S CA -0.697 57.695 58.200 0.319 0.000 0.827 308 S CB 1.678 64.981 63.200 0.171 0.000 1.130 308 S HN 0.836 nan 8.310 nan 0.000 0.467 309 T N -0.374 114.368 114.554 0.313 0.000 2.903 309 T HA 0.840 5.189 4.350 -0.001 0.000 0.299 309 T C -1.313 173.508 174.700 0.201 0.000 1.093 309 T CA -0.777 61.422 62.100 0.164 0.000 1.002 309 T CB 1.213 70.221 68.868 0.234 0.000 1.127 309 T HN 1.344 nan 8.240 nan 0.000 0.488 310 Y N -1.528 118.880 120.300 0.179 0.000 2.670 310 Y HA 0.818 5.367 4.550 -0.001 0.000 0.334 310 Y C -1.840 174.144 175.900 0.140 0.000 1.185 310 Y CA -1.761 56.425 58.100 0.144 0.000 1.053 310 Y CB 0.808 39.340 38.460 0.120 0.000 1.298 310 Y HN 0.562 nan 8.280 nan 0.000 0.459 311 V N 1.549 121.702 119.914 0.399 0.000 2.577 311 V HA 0.460 4.579 4.120 -0.001 0.000 0.303 311 V C -1.543 174.740 176.094 0.314 0.000 1.042 311 V CA -0.528 61.963 62.300 0.319 0.000 0.872 311 V CB 1.645 33.601 31.823 0.222 0.000 0.998 311 V HN 0.806 nan 8.190 nan 0.000 0.423 312 D N 2.427 123.018 120.400 0.317 0.000 2.505 312 D HA 0.333 4.972 4.640 -0.001 0.000 0.250 312 D C -1.467 175.038 176.300 0.342 0.000 1.164 312 D CA -0.231 53.949 54.000 0.300 0.000 0.870 312 D CB 1.457 42.380 40.800 0.205 0.000 1.160 312 D HN 0.582 nan 8.370 nan 0.000 0.549 313 Y N 4.606 125.006 120.300 0.166 0.000 2.342 313 Y HA 0.369 4.918 4.550 -0.001 0.000 0.338 313 Y C -0.358 175.518 175.900 -0.040 0.000 0.965 313 Y CA -0.954 57.193 58.100 0.077 0.000 1.159 313 Y CB 0.730 39.230 38.460 0.066 0.000 1.157 313 Y HN 0.250 nan 8.280 nan 0.000 0.486 314 I N 8.046 128.648 120.570 0.053 0.000 2.304 314 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 314 I C -0.269 175.881 176.117 0.055 0.000 1.018 314 I CA -0.593 60.557 61.300 -0.250 0.000 1.260 314 I CB 1.015 38.418 38.000 -0.994 0.000 1.390 314 I HN 0.601 nan 8.210 nan 0.000 0.475 315 I N 6.442 127.086 120.570 0.122 0.000 2.256 315 I HA 0.120 4.289 4.170 -0.001 0.000 0.294 315 I C 0.572 176.775 176.117 0.145 0.000 1.127 315 I CA -0.240 61.158 61.300 0.164 0.000 1.247 315 I CB -0.126 37.947 38.000 0.122 0.000 1.460 315 I HN 0.421 nan 8.210 nan 0.000 0.511 316 N N 4.776 123.518 118.700 0.070 0.000 2.442 316 N HA 0.069 4.809 4.740 -0.001 0.000 0.265 316 N C 0.793 176.369 175.510 0.110 0.000 1.138 316 N CA 0.147 53.230 53.050 0.054 0.000 0.956 316 N CB 1.018 39.513 38.487 0.013 0.000 1.067 316 N HN 0.392 nan 8.380 nan 0.000 0.474 317 Q N 2.709 122.585 119.800 0.127 0.000 2.339 317 Q HA 0.157 4.497 4.340 -0.001 0.000 0.205 317 Q C 0.254 176.313 176.000 0.098 0.000 0.925 317 Q CA 0.061 55.944 55.803 0.133 0.000 0.898 317 Q CB 0.248 29.088 28.738 0.170 0.000 1.013 317 Q HN 0.617 nan 8.270 nan 0.000 0.504 318 I N 4.370 124.990 120.570 0.083 0.000 3.089 318 I HA -0.195 3.975 4.170 -0.001 0.000 0.321 318 I C 0.015 176.179 176.117 0.079 0.000 1.222 318 I CA 0.476 61.823 61.300 0.077 0.000 1.452 318 I CB -0.726 37.324 38.000 0.083 0.000 1.321 318 I HN 0.158 nan 8.210 nan 0.000 0.539 319 D N 4.111 124.557 120.400 0.076 0.000 2.339 319 D HA 0.147 4.787 4.640 -0.001 0.000 0.245 319 D C 0.985 177.332 176.300 0.079 0.000 1.115 319 D CA -0.573 53.471 54.000 0.074 0.000 0.917 319 D CB 0.403 41.243 40.800 0.068 0.000 1.192 319 D HN 0.510 nan 8.370 nan 0.000 0.428 320 S N -0.490 115.256 115.700 0.076 0.000 2.607 320 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 320 S C 0.515 175.175 174.600 0.101 0.000 0.969 320 S CA 0.156 58.406 58.200 0.084 0.000 0.927 320 S CB -0.461 62.782 63.200 0.072 0.000 0.772 320 S HN 0.616 nan 8.310 nan 0.000 0.533 321 D N 0.599 121.053 120.400 0.091 0.000 2.427 321 D HA 0.065 4.705 4.640 -0.001 0.000 0.224 321 D C 0.006 176.375 176.300 0.115 0.000 1.157 321 D CA -0.631 53.425 54.000 0.093 0.000 0.828 321 D CB -0.880 39.953 40.800 0.055 0.000 0.974 321 D HN 0.221 nan 8.370 nan 0.000 0.498 322 N N 1.912 120.692 118.700 0.133 0.000 2.365 322 N HA -0.097 4.642 4.740 -0.001 0.000 0.265 322 N C 0.772 176.412 175.510 0.216 0.000 1.288 322 N CA 0.218 53.350 53.050 0.137 0.000 0.869 322 N CB 0.703 39.255 38.487 0.108 0.000 1.071 322 N HN 0.148 nan 8.380 nan 0.000 0.480 323 K N 3.298 123.802 120.400 0.172 0.000 2.442 323 K HA -0.058 4.261 4.320 -0.001 0.000 0.198 323 K C 1.112 177.899 176.600 0.311 0.000 1.044 323 K CA 0.770 57.180 56.287 0.205 0.000 0.948 323 K CB 0.257 32.819 32.500 0.104 0.000 0.762 323 K HN 0.610 nan 8.250 nan 0.000 0.472 324 L N -0.597 120.753 121.223 0.211 0.000 2.693 324 L HA 0.136 4.475 4.340 -0.001 0.000 0.235 324 L C 0.822 177.651 176.870 -0.068 0.000 1.127 324 L CA 0.024 54.930 54.840 0.110 0.000 0.914 324 L CB 0.550 42.637 42.059 0.046 0.000 1.193 324 L HN 0.320 nan 8.230 nan 0.000 0.502 325 G N 0.623 109.377 108.800 -0.077 0.000 2.153 325 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.252 325 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.252 325 G C 0.307 175.115 174.900 -0.154 0.000 0.994 325 G CA 0.206 45.100 45.100 -0.345 0.000 0.698 325 G HN 0.110 nan 8.290 nan 0.000 0.521 326 V N 0.993 120.881 119.914 -0.044 0.000 2.617 326 V HA 0.427 4.547 4.120 -0.001 0.000 0.304 326 V C 1.718 177.823 176.094 0.018 0.000 1.040 326 V CA 0.358 62.656 62.300 -0.003 0.000 1.149 326 V CB 0.698 32.544 31.823 0.038 0.000 0.914 326 V HN 0.864 nan 8.190 nan 0.000 0.487 327 G N 3.616 112.428 108.800 0.019 0.000 2.353 327 G HA2 0.263 4.222 3.960 -0.001 0.000 0.239 327 G HA3 0.263 4.222 3.960 -0.001 0.000 0.239 327 G C 0.888 175.831 174.900 0.071 0.000 1.295 327 G CA 0.254 45.377 45.100 0.037 0.000 0.884 327 G HN 1.054 nan 8.290 nan 0.000 0.537 328 S N 0.618 116.357 115.700 0.066 0.000 2.512 328 S HA 0.131 4.600 4.470 -0.001 0.000 0.216 328 S C 0.375 175.018 174.600 0.072 0.000 1.006 328 S CA -0.283 57.962 58.200 0.074 0.000 0.915 328 S CB 0.423 63.666 63.200 0.072 0.000 0.824 328 S HN 0.477 nan 8.310 nan 0.000 0.497 329 D N 2.672 123.111 120.400 0.066 0.000 2.360 329 D HA 0.381 5.021 4.640 -0.001 0.000 0.242 329 D C -0.424 175.909 176.300 0.055 0.000 1.184 329 D CA 0.084 54.121 54.000 0.062 0.000 0.930 329 D CB 0.612 41.444 40.800 0.054 0.000 1.161 329 D HN 0.156 nan 8.370 nan 0.000 0.447 330 D N -0.625 119.805 120.400 0.051 0.000 2.383 330 D HA 0.474 5.114 4.640 -0.001 0.000 0.248 330 D C -0.357 175.912 176.300 -0.052 0.000 1.170 330 D CA 0.197 54.208 54.000 0.017 0.000 0.977 330 D CB 0.845 41.706 40.800 0.102 0.000 1.120 330 D HN 0.087 nan 8.370 nan 0.000 0.481 331 T N -0.570 113.879 114.554 -0.176 0.000 3.041 331 T HA 0.474 4.823 4.350 -0.001 0.000 0.321 331 T C -1.042 173.460 174.700 -0.330 0.000 1.184 331 T CA -0.681 61.299 62.100 -0.201 0.000 1.050 331 T CB 1.405 70.151 68.868 -0.203 0.000 1.159 331 T HN 0.034 nan 8.240 nan 0.000 0.469 332 V N 1.829 121.631 119.914 -0.187 0.000 2.444 332 V HA 0.811 4.930 4.120 -0.001 0.000 0.294 332 V C 0.150 176.365 176.094 0.202 0.000 1.022 332 V CA -0.934 61.305 62.300 -0.102 0.000 0.850 332 V CB 1.437 33.126 31.823 -0.223 0.000 0.992 332 V HN 1.160 nan 8.190 nan 0.000 0.426 333 A N 4.668 127.645 122.820 0.261 0.000 2.310 333 A HA 0.875 5.195 4.320 -0.001 0.000 0.299 333 A C -0.548 177.250 177.584 0.358 0.000 1.147 333 A CA -0.480 51.734 52.037 0.296 0.000 0.818 333 A CB 1.184 20.242 19.000 0.096 0.000 1.096 333 A HN 0.831 nan 8.150 nan 0.000 0.495 334 V N 1.196 121.335 119.914 0.375 0.000 2.531 334 V HA 0.775 4.895 4.120 -0.001 0.000 0.301 334 V C 0.438 176.576 176.094 0.073 0.000 1.034 334 V CA -0.078 62.366 62.300 0.241 0.000 0.865 334 V CB 1.510 33.514 31.823 0.302 0.000 0.995 334 V HN 1.271 nan 8.190 nan 0.000 0.424 335 G N 3.323 111.942 108.800 -0.302 0.000 2.638 335 G HA2 0.785 4.745 3.960 -0.001 0.000 0.302 335 G HA3 0.785 4.745 3.960 -0.001 0.000 0.302 335 G C -1.619 172.985 174.900 -0.492 0.000 1.365 335 G CA -0.633 44.135 45.100 -0.553 0.000 0.987 335 G HN 0.820 nan 8.290 nan 0.000 0.495 336 I N 1.706 122.146 120.570 -0.216 0.000 2.478 336 I HA 0.644 4.814 4.170 -0.001 0.000 0.287 336 I C -1.341 174.763 176.117 -0.021 0.000 1.042 336 I CA -0.918 60.341 61.300 -0.068 0.000 1.067 336 I CB 1.861 39.868 38.000 0.012 0.000 1.233 336 I HN 0.230 nan 8.210 nan 0.000 0.431 337 V N 8.044 127.983 119.914 0.041 0.000 2.443 337 V HA 0.315 4.434 4.120 -0.001 0.000 0.293 337 V C -1.029 175.128 176.094 0.105 0.000 1.021 337 V CA -0.604 61.730 62.300 0.057 0.000 0.848 337 V CB 1.484 33.354 31.823 0.078 0.000 0.998 337 V HN 0.625 nan 8.190 nan 0.000 0.424 338 Y N 5.729 126.030 120.300 0.003 0.000 2.330 338 Y HA 0.667 5.216 4.550 -0.001 0.000 0.336 338 Y C 0.129 176.064 175.900 0.058 0.000 1.036 338 Y CA -0.233 57.884 58.100 0.029 0.000 1.125 338 Y CB 1.264 39.740 38.460 0.026 0.000 1.194 338 Y HN 0.746 nan 8.280 nan 0.000 0.469 339 Q N 5.685 125.033 119.800 -0.754 0.000 2.544 339 Q HA 0.645 4.985 4.340 -0.001 0.000 0.291 339 Q C -1.870 173.789 176.000 -0.568 0.000 1.068 339 Q CA -0.891 54.609 55.803 -0.506 0.000 0.785 339 Q CB 3.046 31.614 28.738 -0.283 0.000 1.481 339 Q HN 0.689 nan 8.270 nan 0.000 0.430 340 F N 0.000 119.770 119.950 -0.301 0.000 2.286 340 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 340 F CA 0.000 57.917 58.000 -0.138 0.000 1.383 340 F CB 0.000 39.000 39.000 0.000 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574