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 2omf_1_A 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 0.000 177.719 177.584 0.225 0.000 1.274 1 A CA 0.000 52.194 52.037 0.261 0.000 0.836 1 A CB 0.000 19.215 19.000 0.358 0.000 0.831 2 E N 2.601 122.898 120.200 0.162 0.000 1.944 2 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 2 E C 0.823 177.512 176.600 0.149 0.000 1.195 2 E CA -0.104 56.385 56.400 0.149 0.000 0.926 2 E CB -0.049 29.713 29.700 0.103 0.000 1.051 2 E HN 0.637 nan 8.360 nan 0.000 0.404 3 I N 2.206 122.887 120.570 0.184 0.000 3.578 3 I HA 0.218 4.387 4.170 -0.000 0.000 0.295 3 I C -0.301 175.950 176.117 0.224 0.000 1.280 3 I CA -0.141 61.266 61.300 0.177 0.000 1.347 3 I CB 0.104 38.211 38.000 0.178 0.000 1.051 3 I HN 0.341 nan 8.210 nan 0.000 0.460 4 Y N 1.744 122.081 120.300 0.061 0.000 2.482 4 Y HA 0.562 5.111 4.550 -0.000 0.000 0.334 4 Y C -1.576 174.350 175.900 0.043 0.000 1.091 4 Y CA -1.188 56.937 58.100 0.042 0.000 1.027 4 Y CB 1.489 39.965 38.460 0.028 0.000 1.306 4 Y HN 0.079 nan 8.280 nan 0.000 0.446 5 N N 4.931 123.297 118.700 -0.557 0.000 3.112 5 N HA 0.264 5.004 4.740 -0.000 0.000 0.231 5 N C -2.305 172.937 175.510 -0.447 0.000 1.385 5 N CA -0.407 52.448 53.050 -0.325 0.000 0.790 5 N CB 0.631 39.044 38.487 -0.123 0.000 1.563 5 N HN 0.563 nan 8.380 nan 0.000 0.613 6 K N 1.573 121.704 120.400 -0.448 0.000 2.557 6 K HA 0.307 4.626 4.320 -0.000 0.000 0.261 6 K C -1.047 175.520 176.600 -0.056 0.000 0.932 6 K CA -0.410 55.718 56.287 -0.265 0.000 0.829 6 K CB 1.416 33.702 32.500 -0.357 0.000 1.358 6 K HN 0.429 nan 8.250 nan 0.000 0.430 7 D N 1.087 121.476 120.400 -0.018 0.000 2.746 7 D HA -0.162 4.478 4.640 -0.000 0.000 0.236 7 D C 0.735 177.061 176.300 0.044 0.000 1.129 7 D CA 1.820 55.836 54.000 0.027 0.000 0.691 7 D CB -1.069 39.765 40.800 0.056 0.000 1.077 7 D HN 1.020 nan 8.370 nan 0.000 0.432 8 G N -0.162 108.658 108.800 0.032 0.000 2.175 8 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.265 8 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.265 8 G C 0.154 175.100 174.900 0.076 0.000 0.979 8 G CA 0.576 45.706 45.100 0.049 0.000 0.663 8 G HN 0.633 nan 8.290 nan 0.000 0.533 9 N N 0.273 119.032 118.700 0.099 0.000 2.407 9 N HA 0.578 5.318 4.740 -0.000 0.000 0.277 9 N C -0.424 175.196 175.510 0.184 0.000 0.995 9 N CA -0.675 52.468 53.050 0.155 0.000 0.903 9 N CB 0.845 39.455 38.487 0.204 0.000 1.218 9 N HN 0.586 nan 8.380 nan 0.000 0.487 10 K N 1.041 121.543 120.400 0.170 0.000 2.397 10 K HA 0.676 4.995 4.320 -0.000 0.000 0.253 10 K C -1.428 175.297 176.600 0.208 0.000 0.932 10 K CA -0.881 55.513 56.287 0.177 0.000 0.795 10 K CB 1.709 34.271 32.500 0.103 0.000 1.159 10 K HN 0.073 nan 8.250 nan 0.000 0.424 11 V N 2.168 122.233 119.914 0.251 0.000 2.495 11 V HA 0.271 4.390 4.120 -0.000 0.000 0.298 11 V C -1.045 175.182 176.094 0.221 0.000 1.031 11 V CA -0.600 61.827 62.300 0.213 0.000 0.871 11 V CB 1.573 33.481 31.823 0.142 0.000 0.988 11 V HN 0.922 nan 8.190 nan 0.000 0.432 12 D N 4.306 124.854 120.400 0.246 0.000 2.414 12 D HA 0.362 5.002 4.640 -0.000 0.000 0.232 12 D C -0.982 175.520 176.300 0.336 0.000 1.070 12 D CA -0.414 53.742 54.000 0.260 0.000 0.839 12 D CB 1.765 42.700 40.800 0.225 0.000 1.079 12 D HN 0.364 nan 8.370 nan 0.000 0.521 13 L N 6.202 127.609 121.223 0.307 0.000 2.264 13 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 13 L C -1.287 175.751 176.870 0.281 0.000 1.044 13 L CA -0.432 54.583 54.840 0.291 0.000 0.807 13 L CB 0.362 42.600 42.059 0.298 0.000 1.192 13 L HN 0.364 nan 8.230 nan 0.000 0.425 14 Y N 2.938 123.230 120.300 -0.013 0.000 2.605 14 Y HA 1.019 5.569 4.550 -0.000 0.000 0.343 14 Y C -0.093 175.404 175.900 -0.671 0.000 1.036 14 Y CA -0.730 57.111 58.100 -0.432 0.000 1.065 14 Y CB 1.606 39.917 38.460 -0.248 0.000 1.288 14 Y HN 0.789 nan 8.280 nan 0.000 0.481 15 G N 0.901 109.138 108.800 -0.939 0.000 2.356 15 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 15 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 15 G C -2.338 172.379 174.900 -0.305 0.000 1.423 15 G CA -1.069 43.722 45.100 -0.515 0.000 0.806 15 G HN 1.053 nan 8.290 nan 0.000 0.527 16 K N -1.525 118.888 120.400 0.022 0.000 2.568 16 K HA 0.781 5.101 4.320 -0.000 0.000 0.273 16 K C -1.188 175.488 176.600 0.126 0.000 0.951 16 K CA -0.814 55.536 56.287 0.106 0.000 0.854 16 K CB 2.121 34.641 32.500 0.034 0.000 1.424 16 K HN 1.534 nan 8.250 nan 0.000 0.427 17 A N 1.960 124.874 122.820 0.156 0.000 2.291 17 A HA 0.550 4.869 4.320 -0.000 0.000 0.311 17 A C -0.977 176.580 177.584 -0.044 0.000 1.224 17 A CA -0.763 51.307 52.037 0.056 0.000 0.821 17 A CB 1.137 20.209 19.000 0.119 0.000 1.172 17 A HN 0.383 nan 8.150 nan 0.000 0.494 18 V N 3.047 122.803 119.914 -0.264 0.000 2.293 18 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 18 V C 0.965 176.934 176.094 -0.208 0.000 1.021 18 V CA -0.269 61.848 62.300 -0.305 0.000 0.815 18 V CB 1.188 32.605 31.823 -0.676 0.000 1.025 18 V HN 1.036 nan 8.190 nan 0.000 0.448 19 G N 4.830 113.576 108.800 -0.090 0.000 2.360 19 G HA2 0.492 4.451 3.960 -0.000 0.000 0.279 19 G HA3 0.492 4.451 3.960 -0.000 0.000 0.279 19 G C -0.969 173.911 174.900 -0.033 0.000 1.189 19 G CA 0.007 45.079 45.100 -0.047 0.000 0.941 19 G HN 0.522 nan 8.290 nan 0.000 0.445 20 L N 2.122 123.345 121.223 -0.000 0.000 2.422 20 L HA 0.755 5.095 4.340 -0.000 0.000 0.264 20 L C -1.166 175.729 176.870 0.041 0.000 0.984 20 L CA -1.100 53.766 54.840 0.042 0.000 0.819 20 L CB 2.479 44.593 42.059 0.092 0.000 1.330 20 L HN 0.647 nan 8.230 nan 0.000 0.410 21 H N 2.665 121.735 119.070 0.001 0.000 2.856 21 H HA 0.620 5.176 4.556 -0.000 0.000 0.355 21 H C -1.745 173.610 175.328 0.046 0.000 1.079 21 H CA -0.333 55.645 56.048 -0.116 0.000 1.240 21 H CB 1.236 30.860 29.762 -0.230 0.000 1.701 21 H HN 0.456 nan 8.280 nan 0.000 0.527 22 Y N 4.128 124.118 120.300 -0.517 0.000 2.360 22 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 22 Y C -0.834 174.889 175.900 -0.293 0.000 1.039 22 Y CA -1.268 56.733 58.100 -0.166 0.000 1.109 22 Y CB 0.684 39.127 38.460 -0.029 0.000 1.201 22 Y HN 0.502 nan 8.280 nan 0.000 0.458 23 F N 1.425 121.567 119.950 0.320 0.000 2.427 23 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 23 F C 0.086 175.989 175.800 0.172 0.000 1.125 23 F CA -0.401 57.741 58.000 0.236 0.000 0.989 23 F CB 1.586 40.706 39.000 0.200 0.000 1.165 23 F HN 0.200 nan 8.300 nan 0.000 0.442 24 S N 1.863 117.734 115.700 0.284 0.000 2.564 24 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 24 S C -0.895 173.804 174.600 0.164 0.000 1.124 24 S CA -1.357 56.963 58.200 0.199 0.000 0.869 24 S CB 2.205 65.497 63.200 0.153 0.000 1.105 24 S HN 0.561 nan 8.310 nan 0.000 0.472 25 K N 0.732 121.212 120.400 0.132 0.000 2.126 25 K HA 0.715 5.035 4.320 -0.000 0.000 0.257 25 K C 0.813 177.465 176.600 0.086 0.000 1.007 25 K CA -0.143 56.209 56.287 0.107 0.000 0.928 25 K CB 0.108 32.663 32.500 0.092 0.000 1.013 25 K HN 0.939 nan 8.250 nan 0.000 0.473 26 G N 1.561 110.406 108.800 0.075 0.000 2.525 26 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 26 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 26 G C -0.114 174.820 174.900 0.058 0.000 1.238 26 G CA 0.196 45.333 45.100 0.060 0.000 0.926 26 G HN 0.761 nan 8.290 nan 0.000 0.574 27 N N 2.279 121.006 118.700 0.046 0.000 2.327 27 N HA 0.330 5.070 4.740 -0.000 0.000 0.231 27 N C 1.796 177.329 175.510 0.037 0.000 1.130 27 N CA 1.411 54.483 53.050 0.037 0.000 0.845 27 N CB -0.841 37.662 38.487 0.027 0.000 1.073 27 N HN 2.072 nan 8.380 nan 0.000 0.496 28 G N 0.943 109.774 108.800 0.051 0.000 2.225 28 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.272 28 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.272 28 G C 0.805 175.725 174.900 0.033 0.000 0.996 28 G CA 0.941 46.074 45.100 0.055 0.000 0.710 28 G HN 0.593 nan 8.290 nan 0.000 0.522 29 E N -0.236 119.979 120.200 0.025 0.000 2.152 29 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 29 E C 1.977 178.579 176.600 0.005 0.000 0.983 29 E CA 0.905 57.310 56.400 0.008 0.000 0.818 29 E CB -0.159 29.546 29.700 0.009 0.000 0.758 29 E HN 0.587 nan 8.360 nan 0.000 0.467 30 N N 0.511 119.224 118.700 0.021 0.000 2.230 30 N HA -0.022 4.718 4.740 -0.000 0.000 0.202 30 N C -0.132 175.399 175.510 0.036 0.000 1.119 30 N CA 0.096 53.161 53.050 0.025 0.000 0.851 30 N CB 0.489 38.999 38.487 0.038 0.000 0.990 30 N HN 0.070 nan 8.380 nan 0.000 0.497 31 S N -0.921 114.802 115.700 0.038 0.000 2.707 31 S HA 0.076 4.546 4.470 -0.000 0.000 0.276 31 S C 1.073 175.696 174.600 0.038 0.000 1.179 31 S CA -0.696 57.537 58.200 0.055 0.000 0.992 31 S CB 0.760 64.003 63.200 0.073 0.000 1.030 31 S HN 0.255 nan 8.310 nan 0.000 0.554 32 Y N 1.268 121.509 120.300 -0.098 0.000 2.133 32 Y HA 0.180 4.730 4.550 -0.000 0.000 0.287 32 Y C 1.978 177.772 175.900 -0.177 0.000 1.134 32 Y CA 1.989 59.984 58.100 -0.176 0.000 1.133 32 Y CB -0.818 37.445 38.460 -0.329 0.000 0.987 32 Y HN 0.750 nan 8.280 nan 0.000 0.502 33 G N -0.935 107.708 108.800 -0.263 0.000 3.192 33 G HA2 0.454 4.413 3.960 -0.000 0.000 0.239 33 G HA3 0.454 4.413 3.960 -0.000 0.000 0.239 33 G C 0.439 175.429 174.900 0.150 0.000 1.084 33 G CA 0.295 45.264 45.100 -0.218 0.000 0.784 33 G HN 0.930 nan 8.290 nan 0.000 0.540 34 G N -0.043 108.823 108.800 0.109 0.000 2.548 34 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.208 34 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.208 34 G C -0.882 174.140 174.900 0.204 0.000 1.308 34 G CA -0.119 45.072 45.100 0.151 0.000 0.924 34 G HN 0.890 nan 8.290 nan 0.000 0.540 35 N N -0.021 118.751 118.700 0.121 0.000 2.555 35 N HA 0.616 5.356 4.740 -0.000 0.000 0.265 35 N C -0.046 175.388 175.510 -0.127 0.000 1.135 35 N CA 1.006 54.088 53.050 0.052 0.000 0.925 35 N CB 1.624 40.150 38.487 0.065 0.000 1.662 35 N HN 2.695 nan 8.380 nan 0.000 0.489 36 G N 1.850 110.425 108.800 -0.375 0.000 2.422 36 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.607 36 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.607 36 G C -1.317 173.059 174.900 -0.873 0.000 1.270 36 G CA -0.516 44.250 45.100 -0.557 0.000 0.992 36 G HN 0.729 nan 8.290 nan 0.000 0.499 37 D N 0.004 120.106 120.400 -0.496 0.000 2.458 37 D HA 0.475 5.115 4.640 -0.000 0.000 0.243 37 D C 1.316 177.438 176.300 -0.296 0.000 1.146 37 D CA 0.278 54.110 54.000 -0.280 0.000 0.877 37 D CB 0.348 41.109 40.800 -0.064 0.000 1.176 37 D HN 0.345 nan 8.370 nan 0.000 0.461 38 M N 2.147 121.584 119.600 -0.270 0.000 2.540 38 M HA 0.074 4.553 4.480 -0.000 0.000 0.404 38 M C -0.055 176.235 176.300 -0.016 0.000 1.133 38 M CA -0.319 54.826 55.300 -0.259 0.000 0.900 38 M CB -0.266 31.964 32.600 -0.618 0.000 1.540 38 M HN 0.227 nan 8.290 nan 0.000 0.539 39 T N 2.859 117.414 114.554 0.001 0.000 2.939 39 T HA 0.129 4.479 4.350 -0.000 0.000 0.312 39 T C -0.401 174.386 174.700 0.143 0.000 1.064 39 T CA 0.979 63.100 62.100 0.034 0.000 1.136 39 T CB -0.029 68.842 68.868 0.005 0.000 1.035 39 T HN 0.450 nan 8.240 nan 0.000 0.538 40 Y N -0.875 119.442 120.300 0.029 0.000 2.750 40 Y HA 0.722 5.272 4.550 -0.000 0.000 0.335 40 Y C -1.087 174.872 175.900 0.099 0.000 1.252 40 Y CA -1.697 56.438 58.100 0.058 0.000 1.064 40 Y CB 0.722 39.199 38.460 0.028 0.000 1.321 40 Y HN 0.775 nan 8.280 nan 0.000 0.451 41 A N 1.590 124.572 122.820 0.270 0.000 2.556 41 A HA 0.952 5.272 4.320 -0.000 0.000 0.294 41 A C -1.479 176.340 177.584 0.392 0.000 1.091 41 A CA -1.189 50.974 52.037 0.211 0.000 0.704 41 A CB 2.019 21.139 19.000 0.201 0.000 1.300 41 A HN 0.667 nan 8.150 nan 0.000 0.406 42 R N -0.292 120.381 120.500 0.288 0.000 2.744 42 R HA 0.765 5.105 4.340 -0.000 0.000 0.279 42 R C -2.032 174.357 176.300 0.149 0.000 0.977 42 R CA -0.717 55.509 56.100 0.211 0.000 0.906 42 R CB 1.816 32.207 30.300 0.152 0.000 1.197 42 R HN 0.653 nan 8.270 nan 0.000 0.463 43 L N -0.098 121.150 121.223 0.042 0.000 2.482 43 L HA 0.788 5.128 4.340 -0.000 0.000 0.263 43 L C -0.752 175.818 176.870 -0.500 0.000 0.957 43 L CA -0.048 54.751 54.840 -0.068 0.000 0.836 43 L CB 2.400 44.632 42.059 0.288 0.000 1.324 43 L HN 0.799 nan 8.230 nan 0.000 0.406 44 G N 2.359 110.670 108.800 -0.814 0.000 2.608 44 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 44 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 44 G C -2.039 172.451 174.900 -0.683 0.000 1.425 44 G CA -0.380 44.115 45.100 -1.008 0.000 0.787 44 G HN 0.736 nan 8.290 nan 0.000 0.484 45 F N -0.927 118.931 119.950 -0.153 0.000 2.588 45 F HA 0.874 5.400 4.527 -0.000 0.000 0.310 45 F C -0.924 175.020 175.800 0.240 0.000 1.082 45 F CA -1.789 56.268 58.000 0.094 0.000 0.929 45 F CB 2.027 41.121 39.000 0.156 0.000 1.254 45 F HN 0.380 nan 8.300 nan 0.000 0.455 46 K N 2.411 123.139 120.400 0.548 0.000 2.545 46 K HA 0.671 4.990 4.320 -0.000 0.000 0.252 46 K C -0.565 176.266 176.600 0.386 0.000 0.948 46 K CA -0.942 55.569 56.287 0.375 0.000 0.827 46 K CB 2.247 34.892 32.500 0.242 0.000 1.128 46 K HN 1.055 nan 8.250 nan 0.000 0.429 47 G N 1.621 110.653 108.800 0.388 0.000 2.453 47 G HA2 0.498 4.458 3.960 -0.000 0.000 0.323 47 G HA3 0.498 4.458 3.960 -0.000 0.000 0.323 47 G C -1.348 173.708 174.900 0.260 0.000 1.198 47 G CA -0.327 44.941 45.100 0.281 0.000 0.959 47 G HN 0.569 nan 8.290 nan 0.000 0.482 48 E N -0.096 120.231 120.200 0.213 0.000 2.307 48 E HA 0.455 4.805 4.350 -0.000 0.000 0.280 48 E C -1.554 175.147 176.600 0.169 0.000 0.900 48 E CA -0.581 55.949 56.400 0.217 0.000 0.790 48 E CB 2.159 31.966 29.700 0.179 0.000 1.261 48 E HN 0.451 nan 8.360 nan 0.000 0.405 49 T N 3.137 117.789 114.554 0.163 0.000 2.824 49 T HA 0.275 4.624 4.350 -0.000 0.000 0.282 49 T C -0.872 173.898 174.700 0.116 0.000 0.993 49 T CA -0.486 61.689 62.100 0.125 0.000 0.967 49 T CB 1.404 70.335 68.868 0.104 0.000 0.960 49 T HN 0.455 nan 8.240 nan 0.000 0.441 50 Q N 4.621 124.479 119.800 0.097 0.000 2.389 50 Q HA 0.307 4.646 4.340 -0.000 0.000 0.244 50 Q C 1.015 177.059 176.000 0.073 0.000 1.056 50 Q CA -0.222 55.633 55.803 0.088 0.000 0.908 50 Q CB 0.746 29.529 28.738 0.074 0.000 1.273 50 Q HN 0.733 nan 8.270 nan 0.000 0.471 51 I N 2.020 122.634 120.570 0.072 0.000 2.676 51 I HA -0.190 3.980 4.170 -0.000 0.000 0.259 51 I C 0.360 176.503 176.117 0.044 0.000 1.194 51 I CA 0.691 62.022 61.300 0.050 0.000 1.473 51 I CB -0.130 37.894 38.000 0.039 0.000 1.096 51 I HN 0.677 nan 8.210 nan 0.000 0.443 52 N N -3.232 115.503 118.700 0.057 0.000 3.514 52 N HA 0.028 4.767 4.740 -0.000 0.000 0.268 52 N C 0.070 175.626 175.510 0.078 0.000 1.391 52 N CA -0.221 52.864 53.050 0.057 0.000 0.821 52 N CB 0.320 38.835 38.487 0.047 0.000 1.563 52 N HN -0.327 nan 8.380 nan 0.000 0.426 53 S N -0.898 114.849 115.700 0.078 0.000 2.387 53 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 53 S C 0.308 174.979 174.600 0.119 0.000 1.035 53 S CA 1.650 59.903 58.200 0.087 0.000 1.014 53 S CB -0.507 62.738 63.200 0.075 0.000 0.836 53 S HN 0.605 nan 8.310 nan 0.000 0.466 54 D N -0.387 120.116 120.400 0.172 0.000 2.388 54 D HA 0.180 4.820 4.640 -0.000 0.000 0.208 54 D C 0.002 176.506 176.300 0.340 0.000 1.035 54 D CA 0.106 54.268 54.000 0.269 0.000 0.875 54 D CB 0.137 41.221 40.800 0.473 0.000 0.984 54 D HN 0.224 nan 8.370 nan 0.000 0.508 55 L N 1.090 122.445 121.223 0.219 0.000 2.296 55 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 55 L C -0.672 176.283 176.870 0.143 0.000 1.023 55 L CA 0.073 55.011 54.840 0.164 0.000 0.812 55 L CB 1.931 43.999 42.059 0.015 0.000 1.223 55 L HN -0.315 nan 8.230 nan 0.000 0.421 56 T N 3.711 118.374 114.554 0.181 0.000 2.848 56 T HA 0.757 5.107 4.350 -0.000 0.000 0.285 56 T C -0.164 174.675 174.700 0.232 0.000 0.995 56 T CA -0.467 61.752 62.100 0.199 0.000 0.970 56 T CB 1.567 70.571 68.868 0.226 0.000 0.976 56 T HN 0.789 nan 8.240 nan 0.000 0.441 57 G N 1.801 110.712 108.800 0.185 0.000 2.417 57 G HA2 0.763 4.723 3.960 -0.000 0.000 0.334 57 G HA3 0.763 4.723 3.960 -0.000 0.000 0.334 57 G C -1.621 173.402 174.900 0.204 0.000 1.150 57 G CA -0.726 44.431 45.100 0.094 0.000 0.923 57 G HN 0.727 nan 8.290 nan 0.000 0.485 58 Y N -1.792 118.591 120.300 0.140 0.000 2.677 58 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 58 Y C -0.162 175.824 175.900 0.143 0.000 1.196 58 Y CA -1.306 56.879 58.100 0.143 0.000 1.059 58 Y CB 1.092 39.642 38.460 0.149 0.000 1.315 58 Y HN 1.049 nan 8.280 nan 0.000 0.455 59 G N 0.550 109.544 108.800 0.323 0.000 2.698 59 G HA2 0.548 4.507 3.960 -0.000 0.000 0.293 59 G HA3 0.548 4.507 3.960 -0.000 0.000 0.293 59 G C -2.470 172.442 174.900 0.019 0.000 1.437 59 G CA -0.964 44.217 45.100 0.134 0.000 0.852 59 G HN 0.923 nan 8.290 nan 0.000 0.499 60 Q N -0.532 119.003 119.800 -0.441 0.000 2.353 60 Q HA 0.572 4.912 4.340 -0.000 0.000 0.275 60 Q C -2.371 173.230 176.000 -0.665 0.000 1.029 60 Q CA -0.947 54.517 55.803 -0.565 0.000 0.848 60 Q CB 2.783 31.193 28.738 -0.546 0.000 1.390 60 Q HN 0.748 nan 8.270 nan 0.000 0.401 61 W N 3.188 123.907 121.300 -0.969 0.000 3.129 61 W HA 0.598 5.258 4.660 -0.000 0.000 0.333 61 W C -1.940 174.308 176.519 -0.453 0.000 1.141 61 W CA -0.286 56.633 57.345 -0.709 0.000 1.224 61 W CB 1.705 30.665 29.460 -0.834 0.000 1.393 61 W HN 0.744 nan 8.180 nan 0.000 0.499 62 E N 4.841 124.374 120.200 -1.112 0.000 2.308 62 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 62 E C -2.267 173.673 176.600 -1.099 0.000 0.890 62 E CA -0.797 55.012 56.400 -0.984 0.000 0.754 62 E CB 2.205 31.689 29.700 -0.360 0.000 1.207 62 E HN 0.522 nan 8.360 nan 0.000 0.426 63 Y N 2.729 122.332 120.300 -1.162 0.000 2.536 63 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 63 Y C -1.066 174.469 175.900 -0.609 0.000 1.000 63 Y CA -0.875 56.706 58.100 -0.865 0.000 1.051 63 Y CB 1.923 39.853 38.460 -0.884 0.000 1.259 63 Y HN 0.595 nan 8.280 nan 0.000 0.468 64 N N 2.962 121.158 118.700 -0.840 0.000 2.443 64 N HA 0.369 5.108 4.740 -0.000 0.000 0.269 64 N C -2.186 173.060 175.510 -0.440 0.000 0.985 64 N CA -0.318 52.448 53.050 -0.474 0.000 0.921 64 N CB 0.467 38.696 38.487 -0.431 0.000 1.195 64 N HN 0.373 nan 8.380 nan 0.000 0.492 65 F N 2.051 122.098 119.950 0.161 0.000 2.361 65 F HA 0.356 4.882 4.527 -0.000 0.000 0.364 65 F C 0.515 176.403 175.800 0.146 0.000 1.117 65 F CA -0.760 57.358 58.000 0.196 0.000 1.071 65 F CB 1.182 40.305 39.000 0.206 0.000 1.188 65 F HN 0.234 nan 8.300 nan 0.000 0.464 66 Q N 1.697 121.634 119.800 0.228 0.000 2.337 66 Q HA 0.193 4.533 4.340 -0.000 0.000 0.270 66 Q C 1.030 177.134 176.000 0.174 0.000 1.002 66 Q CA 0.221 56.126 55.803 0.169 0.000 0.888 66 Q CB 1.431 30.213 28.738 0.073 0.000 1.222 66 Q HN 0.933 nan 8.270 nan 0.000 0.400 67 G N 1.975 110.866 108.800 0.152 0.000 3.393 67 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.255 67 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.255 67 G C 0.418 175.349 174.900 0.053 0.000 1.097 67 G CA -0.223 44.935 45.100 0.096 0.000 0.780 67 G HN 0.603 nan 8.290 nan 0.000 0.540 68 N N 0.025 118.750 118.700 0.041 0.000 2.282 68 N HA 0.105 4.845 4.740 -0.000 0.000 0.240 68 N C -0.391 175.122 175.510 0.005 0.000 1.182 68 N CA -0.598 52.456 53.050 0.007 0.000 0.874 68 N CB 0.036 38.506 38.487 -0.028 0.000 1.126 68 N HN -0.033 nan 8.380 nan 0.000 0.516 69 N N 0.238 118.952 118.700 0.022 0.000 2.485 69 N HA 0.254 4.994 4.740 -0.000 0.000 0.280 69 N C 0.060 175.582 175.510 0.019 0.000 1.205 69 N CA -0.357 52.704 53.050 0.019 0.000 0.959 69 N CB 1.627 40.133 38.487 0.032 0.000 1.206 69 N HN 0.311 nan 8.380 nan 0.000 0.545 70 S N -0.840 114.870 115.700 0.015 0.000 2.686 70 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 70 S C 0.529 175.140 174.600 0.018 0.000 1.194 70 S CA -0.403 57.805 58.200 0.014 0.000 0.990 70 S CB 0.917 64.123 63.200 0.009 0.000 1.029 70 S HN 0.502 nan 8.310 nan 0.000 0.560 71 E N 0.002 120.210 120.200 0.014 0.000 2.465 71 E HA 0.194 4.543 4.350 -0.000 0.000 0.191 71 E C 1.097 177.706 176.600 0.014 0.000 1.053 71 E CA -0.032 56.377 56.400 0.015 0.000 0.869 71 E CB -0.036 29.670 29.700 0.010 0.000 0.977 71 E HN 0.711 nan 8.360 nan 0.000 0.483 72 G N 0.689 109.497 108.800 0.013 0.000 2.666 72 G HA2 0.218 4.178 3.960 -0.000 0.000 0.207 72 G HA3 0.218 4.178 3.960 -0.000 0.000 0.207 72 G C 1.050 175.958 174.900 0.014 0.000 1.481 72 G CA 0.207 45.314 45.100 0.011 0.000 1.071 72 G HN 0.168 nan 8.290 nan 0.000 0.572 73 A N -0.045 122.782 122.820 0.011 0.000 2.019 73 A HA -0.031 4.288 4.320 -0.000 0.000 0.219 73 A C 1.834 179.426 177.584 0.014 0.000 1.164 73 A CA 2.177 54.221 52.037 0.012 0.000 0.644 73 A CB -0.433 18.572 19.000 0.008 0.000 0.805 73 A HN 0.621 nan 8.150 nan 0.000 0.449 74 D N -0.336 120.072 120.400 0.013 0.000 2.340 74 D HA 0.233 4.873 4.640 -0.000 0.000 0.220 74 D C 1.511 177.825 176.300 0.022 0.000 1.039 74 D CA 0.740 54.748 54.000 0.013 0.000 0.866 74 D CB -0.263 40.541 40.800 0.007 0.000 0.913 74 D HN 0.324 nan 8.370 nan 0.000 0.523 75 A N 1.003 123.841 122.820 0.030 0.000 2.009 75 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 75 A C 2.109 179.733 177.584 0.067 0.000 1.175 75 A CA 1.419 53.483 52.037 0.045 0.000 0.651 75 A CB -0.334 18.692 19.000 0.045 0.000 0.815 75 A HN 0.178 nan 8.150 nan 0.000 0.459 76 Q N -0.409 119.428 119.800 0.062 0.000 2.319 76 Q HA 0.049 4.388 4.340 -0.000 0.000 0.202 76 Q C -0.008 176.020 176.000 0.047 0.000 0.896 76 Q CA 0.238 56.087 55.803 0.078 0.000 0.942 76 Q CB -0.386 28.396 28.738 0.073 0.000 1.083 76 Q HN 0.545 nan 8.270 nan 0.000 0.510 77 T N 1.245 115.814 114.554 0.026 0.000 2.822 77 T HA 0.170 4.520 4.350 -0.000 0.000 0.288 77 T C 1.193 175.885 174.700 -0.014 0.000 0.991 77 T CA 1.252 63.351 62.100 -0.000 0.000 1.176 77 T CB 0.219 69.084 68.868 -0.007 0.000 0.951 77 T HN 0.605 nan 8.240 nan 0.000 0.526 78 G N 3.654 112.427 108.800 -0.045 0.000 2.176 78 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 78 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 78 G C 0.139 174.963 174.900 -0.127 0.000 0.979 78 G CA -0.434 44.615 45.100 -0.085 0.000 0.641 78 G HN 0.663 nan 8.290 nan 0.000 0.530 79 N N 1.612 120.256 118.700 -0.092 0.000 2.530 79 N HA 0.574 5.314 4.740 -0.000 0.000 0.273 79 N C 0.286 175.579 175.510 -0.361 0.000 1.173 79 N CA 0.601 53.545 53.050 -0.177 0.000 0.967 79 N CB 1.090 39.620 38.487 0.072 0.000 1.109 79 N HN 0.840 nan 8.380 nan 0.000 0.453 80 K N -1.142 118.745 120.400 -0.855 0.000 2.660 80 K HA 0.276 4.596 4.320 -0.000 0.000 0.285 80 K C -1.466 174.419 176.600 -1.191 0.000 0.997 80 K CA -0.732 55.082 56.287 -0.788 0.000 0.861 80 K CB 0.312 32.559 32.500 -0.422 0.000 1.469 80 K HN 0.218 nan 8.250 nan 0.000 0.395 81 T N 1.831 116.031 114.554 -0.590 0.000 2.817 81 T HA 0.268 4.618 4.350 -0.000 0.000 0.293 81 T C 0.994 175.491 174.700 -0.338 0.000 0.964 81 T CA -0.361 61.541 62.100 -0.329 0.000 1.085 81 T CB 0.955 69.901 68.868 0.131 0.000 0.921 81 T HN 0.489 nan 8.240 nan 0.000 0.502 82 R N 2.149 122.416 120.500 -0.389 0.000 2.105 82 R HA 0.336 4.676 4.340 -0.000 0.000 0.214 82 R C 0.094 176.226 176.300 -0.279 0.000 1.091 82 R CA 0.634 56.533 56.100 -0.334 0.000 1.007 82 R CB 0.230 30.331 30.300 -0.331 0.000 0.912 82 R HN 0.439 nan 8.270 nan 0.000 0.450 83 L N -0.774 120.307 121.223 -0.237 0.000 2.409 83 L HA 0.683 5.023 4.340 -0.000 0.000 0.262 83 L C -1.387 175.447 176.870 -0.059 0.000 0.992 83 L CA -1.073 53.706 54.840 -0.103 0.000 0.817 83 L CB 2.479 44.525 42.059 -0.022 0.000 1.350 83 L HN -0.050 nan 8.230 nan 0.000 0.411 84 A N 3.170 126.023 122.820 0.056 0.000 2.562 84 A HA 0.689 5.008 4.320 -0.000 0.000 0.297 84 A C -1.265 176.374 177.584 0.093 0.000 1.100 84 A CA -0.351 51.715 52.037 0.049 0.000 0.914 84 A CB 0.367 19.456 19.000 0.147 0.000 1.490 84 A HN 0.619 nan 8.150 nan 0.000 0.391 85 F N -0.326 119.635 119.950 0.018 0.000 2.686 85 F HA 0.948 5.474 4.527 -0.000 0.000 0.311 85 F C -0.356 175.481 175.800 0.061 0.000 1.128 85 F CA -0.799 57.207 58.000 0.010 0.000 0.946 85 F CB 1.085 40.066 39.000 -0.032 0.000 1.336 85 F HN 0.945 nan 8.300 nan 0.000 0.457 86 A N 0.559 123.534 122.820 0.258 0.000 2.454 86 A HA 1.031 5.351 4.320 -0.000 0.000 0.302 86 A C -0.530 177.062 177.584 0.014 0.000 1.079 86 A CA -0.378 51.718 52.037 0.098 0.000 0.731 86 A CB 1.440 20.484 19.000 0.072 0.000 1.299 86 A HN 2.053 nan 8.150 nan 0.000 0.413 87 G N -0.795 107.768 108.800 -0.396 0.000 2.548 87 G HA2 0.603 4.562 3.960 -0.000 0.000 0.301 87 G HA3 0.603 4.562 3.960 -0.000 0.000 0.301 87 G C -1.999 172.497 174.900 -0.672 0.000 1.349 87 G CA -0.583 44.215 45.100 -0.504 0.000 0.792 87 G HN 0.888 nan 8.290 nan 0.000 0.481 88 L N -0.293 120.814 121.223 -0.194 0.000 2.409 88 L HA 0.604 4.943 4.340 -0.000 0.000 0.262 88 L C -0.662 176.402 176.870 0.324 0.000 0.992 88 L CA -0.863 54.015 54.840 0.063 0.000 0.817 88 L CB 2.792 44.920 42.059 0.115 0.000 1.350 88 L HN 0.439 nan 8.230 nan 0.000 0.411 89 K N 1.980 122.604 120.400 0.373 0.000 2.376 89 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 89 K C -1.743 175.056 176.600 0.332 0.000 0.939 89 K CA -0.821 55.669 56.287 0.338 0.000 0.809 89 K CB 2.522 35.191 32.500 0.282 0.000 1.121 89 K HN 0.285 nan 8.250 nan 0.000 0.425 90 Y N 2.732 123.113 120.300 0.134 0.000 2.331 90 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 90 Y C 0.549 176.504 175.900 0.092 0.000 0.960 90 Y CA -0.721 57.446 58.100 0.112 0.000 1.130 90 Y CB 0.595 39.126 38.460 0.118 0.000 1.164 90 Y HN 0.984 nan 8.280 nan 0.000 0.458 91 A N 4.194 127.047 122.820 0.055 0.000 5.389 91 A HA -0.345 3.975 4.320 -0.000 0.000 0.356 91 A C 1.098 178.603 177.584 -0.132 0.000 1.646 91 A CA 2.249 54.185 52.037 -0.168 0.000 0.770 91 A CB -1.452 17.255 19.000 -0.490 0.000 1.478 91 A HN 0.765 nan 8.150 nan 0.000 0.424 92 D N -0.758 119.545 120.400 -0.162 0.000 2.342 92 D HA 0.305 4.945 4.640 -0.000 0.000 0.221 92 D C 1.444 177.705 176.300 -0.064 0.000 1.101 92 D CA 0.769 54.721 54.000 -0.080 0.000 0.837 92 D CB 0.127 40.916 40.800 -0.017 0.000 0.938 92 D HN 0.257 nan 8.370 nan 0.000 0.508 93 V N 0.138 120.002 119.914 -0.084 0.000 2.719 93 V HA 0.200 4.320 4.120 -0.000 0.000 0.252 93 V C 1.372 177.516 176.094 0.085 0.000 1.065 93 V CA 1.070 63.419 62.300 0.081 0.000 1.086 93 V CB -0.272 31.590 31.823 0.065 0.000 0.700 93 V HN 0.386 nan 8.190 nan 0.000 0.467 94 G N 0.116 108.910 108.800 -0.011 0.000 2.371 94 G HA2 0.165 4.125 3.960 -0.000 0.000 0.663 94 G HA3 0.165 4.125 3.960 -0.000 0.000 0.663 94 G C -0.495 174.416 174.900 0.020 0.000 1.311 94 G CA -0.241 44.776 45.100 -0.138 0.000 0.985 94 G HN 0.813 nan 8.290 nan 0.000 0.566 95 S N -1.248 114.393 115.700 -0.098 0.000 2.600 95 S HA 0.895 5.365 4.470 -0.000 0.000 0.300 95 S C -1.056 173.684 174.600 0.234 0.000 1.087 95 S CA -0.480 57.802 58.200 0.136 0.000 0.965 95 S CB 2.460 65.732 63.200 0.119 0.000 1.089 95 S HN 2.027 nan 8.310 nan 0.000 0.496 96 F N 1.575 121.647 119.950 0.203 0.000 2.574 96 F HA 0.645 5.171 4.527 -0.001 0.000 0.313 96 F C -1.966 173.948 175.800 0.190 0.000 1.130 96 F CA -0.466 57.665 58.000 0.219 0.000 0.936 96 F CB 1.642 40.796 39.000 0.257 0.000 1.219 96 F HN 0.946 nan 8.300 nan 0.000 0.445 97 D N 3.363 123.329 120.400 -0.723 0.000 2.596 97 D HA 0.437 5.077 4.640 -0.000 0.000 0.234 97 D C -2.067 173.919 176.300 -0.524 0.000 1.181 97 D CA -0.590 53.146 54.000 -0.441 0.000 0.856 97 D CB 2.081 42.861 40.800 -0.034 0.000 1.498 97 D HN 0.503 nan 8.370 nan 0.000 0.446 98 Y N 0.142 120.287 120.300 -0.258 0.000 2.504 98 Y HA 0.671 5.221 4.550 -0.000 0.000 0.344 98 Y C 0.035 175.970 175.900 0.059 0.000 1.023 98 Y CA 0.426 58.455 58.100 -0.118 0.000 1.020 98 Y CB 1.938 40.389 38.460 -0.016 0.000 1.282 98 Y HN 1.025 nan 8.280 nan 0.000 0.454 99 G N 3.990 112.308 108.800 -0.804 0.000 2.302 99 G HA2 0.049 4.008 3.960 -0.000 0.000 0.264 99 G HA3 0.049 4.008 3.960 -0.000 0.000 0.264 99 G C -1.780 172.921 174.900 -0.331 0.000 1.335 99 G CA -1.153 43.675 45.100 -0.453 0.000 0.982 99 G HN 0.745 nan 8.290 nan 0.000 0.473 100 R N 0.922 121.352 120.500 -0.117 0.000 2.216 100 R HA 0.563 4.902 4.340 -0.000 0.000 0.332 100 R C -0.432 175.829 176.300 -0.065 0.000 1.056 100 R CA -0.261 55.766 56.100 -0.123 0.000 0.901 100 R CB 0.294 30.537 30.300 -0.095 0.000 1.039 100 R HN 0.622 nan 8.270 nan 0.000 0.456 101 N N 2.492 121.075 118.700 -0.195 0.000 3.243 101 N HA 0.176 4.916 4.740 -0.000 0.000 0.280 101 N C -1.785 173.546 175.510 -0.300 0.000 1.545 101 N CA -0.672 52.230 53.050 -0.247 0.000 0.854 101 N CB 0.624 38.869 38.487 -0.403 0.000 1.612 101 N HN 0.294 nan 8.380 nan 0.000 0.577 102 Y N 0.660 120.847 120.300 -0.188 0.000 2.377 102 Y HA 0.382 4.931 4.550 -0.000 0.000 0.330 102 Y C 1.581 177.449 175.900 -0.054 0.000 1.108 102 Y CA 0.349 58.351 58.100 -0.163 0.000 1.308 102 Y CB 0.482 38.822 38.460 -0.199 0.000 1.216 102 Y HN 0.481 nan 8.280 nan 0.000 0.518 103 G N 1.417 110.314 108.800 0.163 0.000 2.614 103 G HA2 0.225 4.185 3.960 -0.000 0.000 0.239 103 G HA3 0.225 4.185 3.960 -0.000 0.000 0.239 103 G C 0.953 176.024 174.900 0.285 0.000 1.240 103 G CA -0.129 45.113 45.100 0.237 0.000 0.842 103 G HN 0.744 nan 8.290 nan 0.000 0.584 104 V N 0.389 120.469 119.914 0.276 0.000 2.515 104 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 104 V C 2.662 178.834 176.094 0.130 0.000 1.058 104 V CA 1.448 63.840 62.300 0.155 0.000 1.064 104 V CB -0.916 30.946 31.823 0.065 0.000 0.675 104 V HN 0.405 nan 8.190 nan 0.000 0.461 105 V N -0.403 119.607 119.914 0.160 0.000 2.867 105 V HA -0.222 3.898 4.120 -0.000 0.000 0.260 105 V C 2.303 178.453 176.094 0.093 0.000 1.099 105 V CA 2.124 64.489 62.300 0.107 0.000 1.122 105 V CB -1.161 30.735 31.823 0.122 0.000 0.708 105 V HN 0.703 nan 8.190 nan 0.000 0.490 106 Y N 1.029 121.362 120.300 0.055 0.000 2.571 106 Y HA -0.121 4.429 4.550 -0.000 0.000 0.294 106 Y C 2.016 177.884 175.900 -0.054 0.000 1.141 106 Y CA 0.983 59.089 58.100 0.010 0.000 1.308 106 Y CB -0.098 38.399 38.460 0.062 0.000 1.002 106 Y HN 0.322 nan 8.280 nan 0.000 0.551 107 D N -0.161 120.225 120.400 -0.024 0.000 2.263 107 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 107 D C 1.969 178.126 176.300 -0.239 0.000 0.971 107 D CA 1.231 55.180 54.000 -0.084 0.000 0.867 107 D CB -0.038 40.750 40.800 -0.020 0.000 0.929 107 D HN 0.512 nan 8.370 nan 0.000 0.492 108 A N -0.084 122.571 122.820 -0.275 0.000 1.909 108 A HA 0.109 4.429 4.320 -0.000 0.000 0.210 108 A C 2.129 179.459 177.584 -0.423 0.000 1.273 108 A CA 0.016 51.808 52.037 -0.409 0.000 0.654 108 A CB -0.605 18.258 19.000 -0.229 0.000 0.945 108 A HN 0.138 nan 8.150 nan 0.000 0.471 109 L N 0.385 121.393 121.223 -0.359 0.000 2.349 109 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 109 L C 2.537 179.116 176.870 -0.485 0.000 1.130 109 L CA 0.753 55.386 54.840 -0.345 0.000 0.791 109 L CB -0.680 41.234 42.059 -0.242 0.000 0.918 109 L HN 0.513 nan 8.230 nan 0.000 0.444 110 G N -1.023 107.309 108.800 -0.780 0.000 2.448 110 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 110 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 110 G C 1.259 176.120 174.900 -0.064 0.000 1.127 110 G CA 0.248 44.965 45.100 -0.639 0.000 0.766 110 G HN 0.222 nan 8.290 nan 0.000 0.552 111 Y N 1.846 122.045 120.300 -0.168 0.000 2.139 111 Y HA -0.176 4.373 4.550 -0.000 0.000 0.282 111 Y C 3.160 179.125 175.900 0.108 0.000 1.179 111 Y CA 1.482 59.587 58.100 0.009 0.000 1.161 111 Y CB -0.875 37.583 38.460 -0.004 0.000 0.970 111 Y HN 0.345 nan 8.280 nan 0.000 0.511 112 T N -3.632 111.034 114.554 0.186 0.000 3.092 112 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 112 T C 0.385 175.121 174.700 0.060 0.000 1.031 112 T CA 0.116 62.297 62.100 0.136 0.000 0.925 112 T CB -0.082 68.842 68.868 0.095 0.000 1.036 112 T HN -0.037 nan 8.240 nan 0.000 0.544 113 D N 1.524 121.932 120.400 0.014 0.000 2.741 113 D HA 0.244 4.884 4.640 -0.000 0.000 0.233 113 D C 0.535 176.822 176.300 -0.021 0.000 1.160 113 D CA -0.287 53.723 54.000 0.016 0.000 1.003 113 D CB -0.072 40.755 40.800 0.044 0.000 1.064 113 D HN 0.264 nan 8.370 nan 0.000 0.503 114 M N 1.468 121.046 119.600 -0.037 0.000 2.327 114 M HA 0.140 4.620 4.480 -0.000 0.000 0.365 114 M C 0.049 176.301 176.300 -0.079 0.000 0.992 114 M CA -0.225 55.006 55.300 -0.115 0.000 0.985 114 M CB 0.329 32.776 32.600 -0.254 0.000 1.673 114 M HN 0.083 nan 8.290 nan 0.000 0.586 115 L N 1.340 122.549 121.223 -0.024 0.000 2.452 115 L HA 0.110 4.450 4.340 -0.000 0.000 0.267 115 L C -0.996 175.802 176.870 -0.120 0.000 1.188 115 L CA -1.160 53.670 54.840 -0.017 0.000 0.821 115 L CB -0.176 41.922 42.059 0.065 0.000 1.102 115 L HN -0.088 nan 8.230 nan 0.000 0.470 116 P HA -0.196 nan 4.420 nan 0.000 0.216 116 P C 0.916 177.789 177.300 -0.711 0.000 1.153 116 P CA 1.236 64.057 63.100 -0.465 0.000 0.858 116 P CB 0.386 31.858 31.700 -0.381 0.000 0.789 117 E N -3.174 116.732 120.200 -0.489 0.000 2.571 117 E HA 0.153 4.503 4.350 -0.000 0.000 0.204 117 E C 0.652 176.949 176.600 -0.505 0.000 0.851 117 E CA 0.186 56.271 56.400 -0.524 0.000 1.358 117 E CB -0.214 29.151 29.700 -0.559 0.000 1.327 117 E HN -0.040 nan 8.360 nan 0.000 0.665 118 F N 0.486 120.434 119.950 -0.004 0.000 2.616 118 F HA 0.713 5.240 4.527 -0.001 0.000 0.278 118 F C 1.453 177.278 175.800 0.043 0.000 1.125 118 F CA 0.193 58.214 58.000 0.035 0.000 1.056 118 F CB -0.333 38.671 39.000 0.006 0.000 1.992 118 F HN 0.131 nan 8.300 nan 0.000 0.571 119 G N -0.925 108.076 108.800 0.334 0.000 2.760 119 G HA2 0.346 4.305 3.960 -0.000 0.000 0.246 119 G HA3 0.346 4.305 3.960 -0.000 0.000 0.246 119 G C 0.471 175.465 174.900 0.156 0.000 1.359 119 G CA -0.195 45.049 45.100 0.239 0.000 0.861 119 G HN 1.876 nan 8.290 nan 0.000 0.541 120 G N -1.068 107.786 108.800 0.090 0.000 2.341 120 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.292 120 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.292 120 G C 0.646 175.534 174.900 -0.019 0.000 1.021 120 G CA 1.426 46.552 45.100 0.043 0.000 0.905 120 G HN 1.363 nan 8.290 nan 0.000 0.508 121 D N -0.584 119.805 120.400 -0.018 0.000 2.218 121 D HA -0.008 4.631 4.640 -0.000 0.000 0.204 121 D C 2.608 178.658 176.300 -0.417 0.000 0.976 121 D CA 1.839 55.772 54.000 -0.112 0.000 0.853 121 D CB 0.026 40.849 40.800 0.038 0.000 0.939 121 D HN 0.614 nan 8.370 nan 0.000 0.481 122 T N -2.486 111.881 114.554 -0.312 0.000 3.081 122 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 122 T C 1.295 175.794 174.700 -0.335 0.000 1.100 122 T CA -0.018 61.868 62.100 -0.357 0.000 1.038 122 T CB 0.168 68.971 68.868 -0.108 0.000 0.962 122 T HN 0.054 nan 8.240 nan 0.000 0.516 123 A N 1.391 124.073 122.820 -0.231 0.000 3.074 123 A HA 0.493 4.813 4.320 -0.000 0.000 0.251 123 A C -0.438 177.113 177.584 -0.054 0.000 1.695 123 A CA -0.814 51.230 52.037 0.011 0.000 1.343 123 A CB -1.351 17.795 19.000 0.244 0.000 1.078 123 A HN 0.577 nan 8.150 nan 0.000 0.644 124 Y N 0.240 120.583 120.300 0.072 0.000 2.457 124 Y HA 0.196 4.746 4.550 -0.000 0.000 0.341 124 Y C 1.265 177.159 175.900 -0.009 0.000 1.240 124 Y CA 0.381 58.496 58.100 0.025 0.000 1.437 124 Y CB 0.525 39.000 38.460 0.025 0.000 1.328 124 Y HN 0.371 nan 8.280 nan 0.000 0.588 125 S N 1.548 117.313 115.700 0.109 0.000 2.610 125 S HA 0.063 4.532 4.470 -0.000 0.000 0.273 125 S C -0.356 174.223 174.600 -0.035 0.000 1.274 125 S CA -0.771 57.416 58.200 -0.021 0.000 1.023 125 S CB 0.291 63.444 63.200 -0.077 0.000 0.962 125 S HN 0.747 nan 8.310 nan 0.000 0.523 126 D N 1.303 121.638 120.400 -0.107 0.000 2.692 126 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 126 D C -0.577 175.630 176.300 -0.156 0.000 1.172 126 D CA 0.931 54.839 54.000 -0.154 0.000 0.636 126 D CB -0.806 39.908 40.800 -0.142 0.000 1.028 126 D HN 0.611 nan 8.370 nan 0.000 0.419 127 D N -0.847 119.490 120.400 -0.105 0.000 2.656 127 D HA 0.305 4.945 4.640 -0.000 0.000 0.303 127 D C 0.614 176.946 176.300 0.053 0.000 1.199 127 D CA -0.535 53.455 54.000 -0.016 0.000 0.797 127 D CB 0.040 40.937 40.800 0.160 0.000 1.170 127 D HN 0.004 nan 8.370 nan 0.000 0.509 128 F N -0.374 119.497 119.950 -0.131 0.000 2.271 128 F HA -0.399 4.127 4.527 -0.000 0.000 0.306 128 F C 1.077 176.656 175.800 -0.367 0.000 1.484 128 F CA 1.270 59.081 58.000 -0.315 0.000 1.166 128 F CB -1.168 37.725 39.000 -0.179 0.000 3.762 128 F HN 0.174 nan 8.300 nan 0.000 0.149 129 F N 0.293 120.374 119.950 0.217 0.000 2.727 129 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 129 F C 1.656 177.537 175.800 0.136 0.000 1.097 129 F CA 0.478 58.550 58.000 0.121 0.000 1.330 129 F CB -0.275 38.767 39.000 0.070 0.000 1.084 129 F HN 0.214 nan 8.300 nan 0.000 0.578 130 V N -2.661 117.432 119.914 0.299 0.000 2.788 130 V HA 0.439 4.559 4.120 -0.000 0.000 0.251 130 V C 1.078 177.354 176.094 0.304 0.000 1.068 130 V CA 1.141 63.610 62.300 0.282 0.000 1.090 130 V CB -0.788 31.186 31.823 0.251 0.000 0.710 130 V HN 0.165 nan 8.190 nan 0.000 0.467 131 G N -0.314 108.595 108.800 0.183 0.000 3.183 131 G HA2 0.511 4.471 3.960 -0.000 0.000 0.247 131 G HA3 0.511 4.471 3.960 -0.000 0.000 0.247 131 G C -0.951 173.885 174.900 -0.107 0.000 1.211 131 G CA -1.364 43.780 45.100 0.074 0.000 0.835 131 G HN 0.255 nan 8.290 nan 0.000 0.604 132 R N -0.385 119.904 120.500 -0.351 0.000 2.442 132 R HA 0.471 4.811 4.340 -0.000 0.000 0.291 132 R C -0.459 175.671 176.300 -0.283 0.000 1.069 132 R CA -0.042 55.762 56.100 -0.493 0.000 1.022 132 R CB 1.053 30.969 30.300 -0.639 0.000 0.976 132 R HN 0.409 nan 8.270 nan 0.000 0.443 133 V N -0.668 119.092 119.914 -0.258 0.000 3.114 133 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 133 V C 0.222 176.190 176.094 -0.210 0.000 1.168 133 V CA -1.283 60.884 62.300 -0.221 0.000 1.015 133 V CB 1.956 33.642 31.823 -0.228 0.000 1.050 133 V HN 0.828 nan 8.190 nan 0.000 0.433 134 G N -0.376 108.310 108.800 -0.189 0.000 2.412 134 G HA2 0.600 4.560 3.960 -0.000 0.000 0.318 134 G HA3 0.600 4.560 3.960 -0.000 0.000 0.318 134 G C 0.763 175.559 174.900 -0.173 0.000 1.146 134 G CA -0.210 44.787 45.100 -0.173 0.000 0.882 134 G HN 2.368 nan 8.290 nan 0.000 0.501 135 G N -1.204 107.451 108.800 -0.242 0.000 2.298 135 G HA2 0.109 4.069 3.960 -0.000 0.000 0.287 135 G HA3 0.109 4.069 3.960 -0.000 0.000 0.287 135 G C 0.103 174.937 174.900 -0.111 0.000 1.075 135 G CA 0.368 45.342 45.100 -0.209 0.000 0.960 135 G HN 1.898 nan 8.290 nan 0.000 0.502 136 V N -2.590 117.171 119.914 -0.255 0.000 2.459 136 V HA 0.942 5.062 4.120 -0.000 0.000 0.295 136 V C 0.366 176.468 176.094 0.014 0.000 1.029 136 V CA -0.738 61.538 62.300 -0.041 0.000 0.874 136 V CB 1.817 33.602 31.823 -0.063 0.000 0.985 136 V HN 1.690 nan 8.190 nan 0.000 0.438 137 A N 3.440 126.435 122.820 0.293 0.000 2.260 137 A HA 0.800 5.119 4.320 -0.000 0.000 0.314 137 A C 0.232 177.942 177.584 0.209 0.000 1.257 137 A CA -0.399 51.827 52.037 0.315 0.000 0.871 137 A CB 0.635 19.997 19.000 0.602 0.000 1.166 137 A HN 0.972 nan 8.150 nan 0.000 0.522 138 T N 2.389 116.911 114.554 -0.053 0.000 2.812 138 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 138 T C -1.161 173.605 174.700 0.110 0.000 0.990 138 T CA -0.101 62.023 62.100 0.040 0.000 0.960 138 T CB 0.734 69.559 68.868 -0.070 0.000 0.948 138 T HN 0.516 nan 8.240 nan 0.000 0.438 139 Y N 3.293 123.702 120.300 0.181 0.000 2.341 139 Y HA 0.669 5.218 4.550 -0.000 0.000 0.337 139 Y C -0.215 175.698 175.900 0.021 0.000 1.014 139 Y CA -1.124 57.103 58.100 0.211 0.000 1.111 139 Y CB 0.926 39.569 38.460 0.305 0.000 1.194 139 Y HN 0.522 nan 8.280 nan 0.000 0.462 140 R N 4.730 124.692 120.500 -0.897 0.000 2.628 140 R HA 0.339 4.679 4.340 -0.000 0.000 0.288 140 R C -1.464 174.198 176.300 -1.063 0.000 0.980 140 R CA -1.054 54.583 56.100 -0.771 0.000 0.891 140 R CB 1.907 31.980 30.300 -0.379 0.000 1.188 140 R HN 0.705 nan 8.270 nan 0.000 0.450 141 N N 0.796 118.885 118.700 -1.019 0.000 2.284 141 N HA 0.292 5.032 4.740 -0.000 0.000 0.300 141 N C -1.454 173.749 175.510 -0.513 0.000 1.047 141 N CA -0.247 52.256 53.050 -0.912 0.000 0.821 141 N CB 2.146 39.839 38.487 -1.323 0.000 1.337 141 N HN 0.421 nan 8.380 nan 0.000 0.482 142 S N 2.225 117.719 115.700 -0.343 0.000 2.454 142 S HA 0.353 4.823 4.470 -0.000 0.000 0.306 142 S C -0.108 174.452 174.600 -0.066 0.000 1.100 142 S CA -0.576 57.530 58.200 -0.158 0.000 1.087 142 S CB 0.666 63.791 63.200 -0.125 0.000 1.019 142 S HN 0.705 nan 8.310 nan 0.000 0.480 143 N N 1.502 120.233 118.700 0.052 0.000 2.754 143 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 143 N C -0.245 175.412 175.510 0.245 0.000 1.093 143 N CA 0.477 53.615 53.050 0.146 0.000 0.699 143 N CB -1.696 36.846 38.487 0.093 0.000 1.016 143 N HN 0.816 nan 8.380 nan 0.000 0.552 144 F N 0.236 120.249 119.950 0.106 0.000 2.489 144 F HA -0.333 4.194 4.527 0.000 0.000 0.203 144 F C 0.229 176.210 175.800 0.300 0.000 1.030 144 F CA 1.125 59.256 58.000 0.218 0.000 0.877 144 F CB -1.553 37.623 39.000 0.294 0.000 0.855 144 F HN 0.275 nan 8.300 nan 0.000 0.832 145 F N 0.496 120.374 119.950 -0.119 0.000 3.069 145 F HA -0.249 4.277 4.527 -0.001 0.000 0.285 145 F C 1.600 177.392 175.800 -0.013 0.000 0.827 145 F CA 1.461 59.392 58.000 -0.114 0.000 1.108 145 F CB -1.530 37.337 39.000 -0.221 0.000 1.252 145 F HN 1.102 nan 8.300 nan 0.000 0.483 146 G N -0.568 108.314 108.800 0.137 0.000 2.143 146 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.249 146 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.249 146 G C 0.736 175.742 174.900 0.177 0.000 0.981 146 G CA 0.281 45.458 45.100 0.128 0.000 0.665 146 G HN 0.534 nan 8.290 nan 0.000 0.528 147 L N -0.761 120.626 121.223 0.274 0.000 2.463 147 L HA 0.332 4.672 4.340 -0.000 0.000 0.219 147 L C 0.622 177.650 176.870 0.263 0.000 1.088 147 L CA 0.462 55.470 54.840 0.279 0.000 0.849 147 L CB 0.590 42.880 42.059 0.384 0.000 1.012 147 L HN 0.117 nan 8.230 nan 0.000 0.468 148 V N 0.157 120.259 119.914 0.313 0.000 2.385 148 V HA 0.213 4.333 4.120 -0.000 0.000 0.277 148 V C -0.874 175.372 176.094 0.252 0.000 1.012 148 V CA -0.967 61.483 62.300 0.250 0.000 0.832 148 V CB 1.264 33.218 31.823 0.218 0.000 1.028 148 V HN 0.013 nan 8.190 nan 0.000 0.436 149 D N 3.716 124.238 120.400 0.203 0.000 2.531 149 D HA 0.328 4.968 4.640 -0.000 0.000 0.239 149 D C 1.321 177.741 176.300 0.199 0.000 1.144 149 D CA 2.155 56.257 54.000 0.170 0.000 0.869 149 D CB 1.236 42.119 40.800 0.140 0.000 1.160 149 D HN 0.973 nan 8.370 nan 0.000 0.484 150 G N 1.922 110.791 108.800 0.115 0.000 2.195 150 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 150 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 150 G C 0.140 175.120 174.900 0.134 0.000 0.984 150 G CA 0.150 45.241 45.100 -0.016 0.000 0.633 150 G HN 0.498 nan 8.290 nan 0.000 0.525 151 L N 2.144 123.587 121.223 0.366 0.000 2.265 151 L HA 0.713 5.053 4.340 -0.000 0.000 0.289 151 L C -0.500 176.565 176.870 0.326 0.000 1.033 151 L CA -1.145 53.965 54.840 0.449 0.000 0.814 151 L CB 0.730 43.027 42.059 0.396 0.000 1.203 151 L HN 0.221 nan 8.230 nan 0.000 0.423 152 N N 4.982 123.848 118.700 0.277 0.000 2.312 152 N HA 0.655 5.394 4.740 -0.000 0.000 0.296 152 N C -1.196 174.488 175.510 0.290 0.000 1.193 152 N CA -0.247 52.913 53.050 0.184 0.000 0.773 152 N CB 2.355 40.874 38.487 0.053 0.000 1.435 152 N HN 0.511 nan 8.380 nan 0.000 0.484 153 F N -1.664 118.317 119.950 0.052 0.000 2.711 153 F HA 0.906 5.432 4.527 -0.001 0.000 0.313 153 F C -1.696 174.118 175.800 0.023 0.000 1.141 153 F CA -1.105 56.936 58.000 0.068 0.000 0.941 153 F CB 1.229 40.309 39.000 0.134 0.000 1.349 153 F HN 0.583 nan 8.300 nan 0.000 0.464 154 A N 1.055 123.993 122.820 0.196 0.000 2.604 154 A HA 0.765 5.084 4.320 -0.000 0.000 0.295 154 A C -2.208 175.521 177.584 0.243 0.000 1.067 154 A CA -0.451 51.628 52.037 0.070 0.000 0.683 154 A CB 1.580 20.577 19.000 -0.005 0.000 1.281 154 A HN 1.949 nan 8.150 nan 0.000 0.407 155 V N 0.935 120.997 119.914 0.247 0.000 2.876 155 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 155 V C -0.944 175.180 176.094 0.050 0.000 1.085 155 V CA -0.283 62.105 62.300 0.148 0.000 0.945 155 V CB 1.836 33.792 31.823 0.222 0.000 1.017 155 V HN 1.159 nan 8.190 nan 0.000 0.428 156 Q N 3.994 123.707 119.800 -0.145 0.000 2.315 156 Q HA 0.513 4.852 4.340 -0.000 0.000 0.273 156 Q C -2.364 173.508 176.000 -0.213 0.000 1.053 156 Q CA -0.642 55.133 55.803 -0.047 0.000 0.817 156 Q CB 2.397 31.201 28.738 0.111 0.000 1.326 156 Q HN 0.805 nan 8.270 nan 0.000 0.423 157 Y N 2.556 123.024 120.300 0.280 0.000 2.331 157 Y HA 0.442 4.992 4.550 -0.000 0.000 0.338 157 Y C -0.543 175.504 175.900 0.246 0.000 0.976 157 Y CA -0.838 57.424 58.100 0.270 0.000 1.137 157 Y CB 1.500 40.104 38.460 0.240 0.000 1.172 157 Y HN 0.527 nan 8.280 nan 0.000 0.478 158 L N 3.725 125.140 121.223 0.321 0.000 2.287 158 L HA 0.802 5.142 4.340 -0.000 0.000 0.287 158 L C 0.224 177.188 176.870 0.156 0.000 1.022 158 L CA -0.166 54.762 54.840 0.146 0.000 0.814 158 L CB 0.936 42.948 42.059 -0.079 0.000 1.217 158 L HN 0.700 nan 8.230 nan 0.000 0.420 159 G N 3.492 112.374 108.800 0.138 0.000 2.425 159 G HA2 0.248 4.208 3.960 -0.000 0.000 0.302 159 G HA3 0.248 4.208 3.960 -0.000 0.000 0.302 159 G C -0.805 174.129 174.900 0.056 0.000 1.159 159 G CA -0.771 44.405 45.100 0.127 0.000 0.865 159 G HN 0.831 nan 8.290 nan 0.000 0.515 160 K N 0.915 121.347 120.400 0.054 0.000 2.489 160 K HA -0.000 4.319 4.320 -0.000 0.000 0.278 160 K C -0.683 175.914 176.600 -0.005 0.000 1.000 160 K CA 0.191 56.490 56.287 0.020 0.000 1.012 160 K CB 0.175 32.694 32.500 0.032 0.000 0.903 160 K HN 0.399 nan 8.250 nan 0.000 0.485 161 N N 4.321 122.994 118.700 -0.045 0.000 2.617 161 N HA 0.103 4.843 4.740 -0.000 0.000 0.263 161 N C -1.573 173.901 175.510 -0.060 0.000 1.074 161 N CA -0.411 52.604 53.050 -0.059 0.000 0.841 161 N CB 1.565 39.989 38.487 -0.106 0.000 1.221 161 N HN 0.570 nan 8.380 nan 0.000 0.529 162 E N 2.089 122.270 120.200 -0.032 0.000 1.993 162 E HA 0.221 4.571 4.350 -0.000 0.000 0.271 162 E C 0.067 176.652 176.600 -0.025 0.000 1.008 162 E CA -0.203 56.182 56.400 -0.025 0.000 0.814 162 E CB 1.393 31.087 29.700 -0.009 0.000 1.098 162 E HN 0.208 nan 8.360 nan 0.000 0.407 163 R N 1.381 121.860 120.500 -0.035 0.000 2.608 163 R HA 0.191 4.531 4.340 -0.000 0.000 0.255 163 R C 0.485 176.773 176.300 -0.020 0.000 1.086 163 R CA -0.806 55.276 56.100 -0.032 0.000 1.125 163 R CB 0.702 30.973 30.300 -0.047 0.000 1.193 163 R HN 0.366 nan 8.270 nan 0.000 0.553 164 D N 0.191 120.580 120.400 -0.018 0.000 2.350 164 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 164 D C 0.048 176.342 176.300 -0.009 0.000 0.968 164 D CA 1.330 55.323 54.000 -0.011 0.000 0.894 164 D CB 0.224 41.017 40.800 -0.012 0.000 0.909 164 D HN 0.268 nan 8.370 nan 0.000 0.520 165 T N -0.551 113.995 114.554 -0.013 0.000 2.856 165 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 165 T C 0.971 175.680 174.700 0.015 0.000 1.008 165 T CA -0.518 61.577 62.100 -0.007 0.000 0.997 165 T CB 2.238 71.092 68.868 -0.023 0.000 0.992 165 T HN -0.099 nan 8.240 nan 0.000 0.454 166 A N 3.117 125.966 122.820 0.047 0.000 1.969 166 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 166 A C 2.128 179.839 177.584 0.212 0.000 1.169 166 A CA 1.602 53.717 52.037 0.130 0.000 0.635 166 A CB -0.398 18.716 19.000 0.189 0.000 0.810 166 A HN 0.736 nan 8.150 nan 0.000 0.445 167 R N -0.229 120.328 120.500 0.096 0.000 2.120 167 R HA -0.031 4.308 4.340 -0.000 0.000 0.234 167 R C 1.456 177.771 176.300 0.023 0.000 1.123 167 R CA 1.383 57.514 56.100 0.052 0.000 0.975 167 R CB -0.132 30.109 30.300 -0.098 0.000 0.866 167 R HN 0.309 nan 8.270 nan 0.000 0.446 168 R N 0.108 120.591 120.500 -0.028 0.000 2.393 168 R HA 0.300 4.639 4.340 -0.000 0.000 0.244 168 R C -0.176 176.048 176.300 -0.127 0.000 0.920 168 R CA 0.031 56.081 56.100 -0.084 0.000 1.076 168 R CB 0.655 30.909 30.300 -0.076 0.000 1.119 168 R HN 0.074 nan 8.270 nan 0.000 0.524 169 S N 1.897 117.526 115.700 -0.118 0.000 2.722 169 S HA 0.479 4.949 4.470 -0.000 0.000 0.292 169 S C 0.074 174.474 174.600 -0.333 0.000 1.135 169 S CA -0.716 57.389 58.200 -0.159 0.000 1.003 169 S CB 1.631 64.789 63.200 -0.070 0.000 1.067 169 S HN 0.423 nan 8.310 nan 0.000 0.546 170 N N -0.683 117.853 118.700 -0.273 0.000 3.171 170 N HA 0.296 5.036 4.740 -0.000 0.000 0.239 170 N C -0.700 174.768 175.510 -0.070 0.000 1.275 170 N CA -0.878 51.978 53.050 -0.324 0.000 0.920 170 N CB 0.922 39.029 38.487 -0.633 0.000 1.554 170 N HN 0.653 nan 8.380 nan 0.000 0.504 171 G N -0.176 108.671 108.800 0.079 0.000 2.642 171 G HA2 0.358 4.318 3.960 -0.000 0.000 0.291 171 G HA3 0.358 4.318 3.960 -0.000 0.000 0.291 171 G C -0.621 174.336 174.900 0.096 0.000 1.345 171 G CA -0.453 44.694 45.100 0.078 0.000 1.043 171 G HN 0.639 nan 8.290 nan 0.000 0.528 172 D N -0.457 120.004 120.400 0.102 0.000 2.362 172 D HA 0.497 5.136 4.640 -0.000 0.000 0.242 172 D C 0.480 176.888 176.300 0.179 0.000 1.132 172 D CA 0.787 54.867 54.000 0.133 0.000 0.907 172 D CB 1.491 42.369 40.800 0.130 0.000 1.195 172 D HN 0.642 nan 8.370 nan 0.000 0.429 173 G N -0.998 107.947 108.800 0.242 0.000 2.559 173 G HA2 0.499 4.458 3.960 -0.000 0.000 0.291 173 G HA3 0.499 4.458 3.960 -0.000 0.000 0.291 173 G C -1.667 173.479 174.900 0.409 0.000 1.424 173 G CA -0.489 44.812 45.100 0.335 0.000 0.786 173 G HN 0.355 nan 8.290 nan 0.000 0.485 174 V N -0.755 119.347 119.914 0.313 0.000 2.925 174 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 174 V C 0.468 176.404 176.094 -0.263 0.000 1.104 174 V CA 0.179 62.510 62.300 0.050 0.000 0.954 174 V CB 2.009 33.831 31.823 -0.002 0.000 1.022 174 V HN 1.633 nan 8.190 nan 0.000 0.427 175 G N 0.587 109.138 108.800 -0.415 0.000 2.692 175 G HA2 0.833 4.792 3.960 -0.000 0.000 0.291 175 G HA3 0.833 4.792 3.960 -0.000 0.000 0.291 175 G C -0.787 173.961 174.900 -0.254 0.000 1.423 175 G CA -0.095 44.635 45.100 -0.616 0.000 0.843 175 G HN 1.201 nan 8.290 nan 0.000 0.486 176 G N -1.118 107.606 108.800 -0.127 0.000 2.660 176 G HA2 0.843 4.803 3.960 -0.000 0.000 0.290 176 G HA3 0.843 4.803 3.960 -0.000 0.000 0.290 176 G C -0.779 174.157 174.900 0.060 0.000 1.432 176 G CA 0.356 45.467 45.100 0.019 0.000 0.807 176 G HN 1.769 nan 8.290 nan 0.000 0.485 177 S N -1.192 114.577 115.700 0.114 0.000 2.579 177 S HA 0.829 5.299 4.470 -0.000 0.000 0.272 177 S C -1.239 173.460 174.600 0.165 0.000 1.141 177 S CA -0.778 57.486 58.200 0.107 0.000 0.843 177 S CB 1.858 65.100 63.200 0.070 0.000 1.122 177 S HN 0.773 nan 8.310 nan 0.000 0.468 178 I N 2.062 122.715 120.570 0.138 0.000 2.607 178 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 178 I C -0.557 175.647 176.117 0.146 0.000 1.129 178 I CA -0.477 60.929 61.300 0.176 0.000 1.042 178 I CB 2.445 40.520 38.000 0.126 0.000 1.242 178 I HN 0.969 nan 8.210 nan 0.000 0.421 179 S N 4.929 120.739 115.700 0.182 0.000 2.588 179 S HA 0.732 5.202 4.470 -0.000 0.000 0.275 179 S C -1.662 173.107 174.600 0.283 0.000 1.130 179 S CA -0.682 57.630 58.200 0.187 0.000 0.855 179 S CB 2.603 65.886 63.200 0.139 0.000 1.116 179 S HN 0.551 nan 8.310 nan 0.000 0.472 180 Y N 0.396 120.773 120.300 0.129 0.000 2.433 180 Y HA 0.576 5.126 4.550 -0.001 0.000 0.337 180 Y C -1.364 174.632 175.900 0.160 0.000 1.026 180 Y CA -0.655 57.523 58.100 0.131 0.000 1.037 180 Y CB 1.947 40.471 38.460 0.106 0.000 1.245 180 Y HN 0.910 nan 8.280 nan 0.000 0.443 181 E N 5.683 125.552 120.200 -0.551 0.000 2.216 181 E HA 0.201 4.550 4.350 -0.000 0.000 0.260 181 E C -2.167 174.195 176.600 -0.396 0.000 0.880 181 E CA -0.849 55.358 56.400 -0.323 0.000 0.765 181 E CB 2.265 31.880 29.700 -0.140 0.000 1.174 181 E HN 0.519 nan 8.360 nan 0.000 0.417 182 Y N 2.938 123.075 120.300 -0.272 0.000 2.363 182 Y HA 0.134 4.684 4.550 -0.001 0.000 0.325 182 Y C -0.243 175.721 175.900 0.107 0.000 0.984 182 Y CA -0.956 57.081 58.100 -0.105 0.000 1.248 182 Y CB 0.698 39.167 38.460 0.015 0.000 1.116 182 Y HN 0.703 nan 8.280 nan 0.000 0.470 183 E N 4.961 124.826 120.200 -0.559 0.000 2.513 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.156 183 E C 1.006 177.492 176.600 -0.191 0.000 1.740 183 E CA 1.209 57.339 56.400 -0.449 0.000 0.646 183 E CB -1.082 28.171 29.700 -0.745 0.000 1.080 183 E HN 1.372 nan 8.360 nan 0.000 0.345 184 G N 1.527 110.152 108.800 -0.293 0.000 2.347 184 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.247 184 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.247 184 G C 0.088 174.637 174.900 -0.586 0.000 1.037 184 G CA 0.337 45.111 45.100 -0.544 0.000 0.622 184 G HN 0.409 nan 8.290 nan 0.000 0.521 185 F N 1.255 121.163 119.950 -0.070 0.000 2.397 185 F HA 0.650 5.177 4.527 -0.000 0.000 0.331 185 F C 0.939 176.724 175.800 -0.025 0.000 1.090 185 F CA 0.172 58.184 58.000 0.019 0.000 1.065 185 F CB 2.072 41.157 39.000 0.140 0.000 1.184 185 F HN 0.358 nan 8.300 nan 0.000 0.499 186 G N 2.298 111.217 108.800 0.198 0.000 2.753 186 G HA2 0.617 4.576 3.960 -0.000 0.000 0.297 186 G HA3 0.617 4.576 3.960 -0.000 0.000 0.297 186 G C -2.167 172.928 174.900 0.325 0.000 1.430 186 G CA -0.530 44.678 45.100 0.179 0.000 1.040 186 G HN 0.719 nan 8.290 nan 0.000 0.530 187 I N 1.477 122.248 120.570 0.334 0.000 2.686 187 I HA 0.766 4.935 4.170 -0.000 0.000 0.295 187 I C -1.056 175.193 176.117 0.218 0.000 1.114 187 I CA -1.012 60.468 61.300 0.300 0.000 1.038 187 I CB 2.300 40.444 38.000 0.240 0.000 1.238 187 I HN 0.382 nan 8.210 nan 0.000 0.420 188 V N 4.355 124.319 119.914 0.084 0.000 3.049 188 V HA 0.884 5.003 4.120 -0.000 0.000 0.309 188 V C -0.131 175.966 176.094 0.005 0.000 1.148 188 V CA -0.602 61.692 62.300 -0.010 0.000 0.990 188 V CB 1.687 33.353 31.823 -0.262 0.000 1.039 188 V HN 0.891 nan 8.190 nan 0.000 0.430 189 G N 0.555 109.377 108.800 0.036 0.000 2.662 189 G HA2 0.874 4.834 3.960 -0.000 0.000 0.302 189 G HA3 0.874 4.834 3.960 -0.000 0.000 0.302 189 G C -1.065 173.884 174.900 0.083 0.000 1.389 189 G CA -0.158 44.986 45.100 0.075 0.000 0.998 189 G HN 1.330 nan 8.290 nan 0.000 0.502 190 A N 1.176 124.077 122.820 0.135 0.000 2.515 190 A HA 0.880 5.199 4.320 -0.000 0.000 0.298 190 A C -1.924 175.802 177.584 0.237 0.000 1.059 190 A CA -0.743 51.371 52.037 0.128 0.000 0.698 190 A CB 1.956 20.991 19.000 0.058 0.000 1.289 190 A HN 1.690 nan 8.150 nan 0.000 0.404 191 Y N 0.254 120.553 120.300 -0.001 0.000 2.521 191 Y HA 0.602 5.152 4.550 -0.000 0.000 0.332 191 Y C -0.251 175.518 175.900 -0.219 0.000 1.121 191 Y CA 0.138 58.231 58.100 -0.012 0.000 1.037 191 Y CB 1.792 40.249 38.460 -0.005 0.000 1.330 191 Y HN 1.357 nan 8.280 nan 0.000 0.452 192 G N 2.199 110.294 108.800 -1.175 0.000 2.733 192 G HA2 0.769 4.728 3.960 -0.000 0.000 0.297 192 G HA3 0.769 4.728 3.960 -0.000 0.000 0.297 192 G C -2.201 172.135 174.900 -0.940 0.000 1.422 192 G CA -0.366 43.959 45.100 -1.292 0.000 0.942 192 G HN 1.094 nan 8.290 nan 0.000 0.510 193 A N -0.208 122.335 122.820 -0.462 0.000 2.449 193 A HA 1.066 5.386 4.320 -0.000 0.000 0.302 193 A C -0.171 177.493 177.584 0.133 0.000 1.048 193 A CA 0.017 51.976 52.037 -0.130 0.000 0.708 193 A CB 1.801 20.769 19.000 -0.053 0.000 1.274 193 A HN 2.385 nan 8.150 nan 0.000 0.410 194 A N 1.136 123.995 122.820 0.066 0.000 2.593 194 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 194 A C -1.489 176.111 177.584 0.027 0.000 1.126 194 A CA -0.661 51.457 52.037 0.135 0.000 0.695 194 A CB 0.928 20.098 19.000 0.284 0.000 1.290 194 A HN 0.677 nan 8.150 nan 0.000 0.414 195 D N 0.828 121.286 120.400 0.097 0.000 2.304 195 D HA 0.441 5.081 4.640 -0.000 0.000 0.247 195 D C -0.011 176.352 176.300 0.104 0.000 1.089 195 D CA 0.256 54.294 54.000 0.063 0.000 0.910 195 D CB 0.765 41.608 40.800 0.072 0.000 1.199 195 D HN 0.410 nan 8.370 nan 0.000 0.426 196 R N 0.100 120.622 120.500 0.037 0.000 2.486 196 R HA 0.419 4.759 4.340 -0.000 0.000 0.286 196 R C 0.377 176.699 176.300 0.037 0.000 0.999 196 R CA -0.682 55.449 56.100 0.052 0.000 0.993 196 R CB 1.095 31.361 30.300 -0.058 0.000 1.084 196 R HN 0.448 nan 8.270 nan 0.000 0.487 197 T N -0.953 113.620 114.554 0.032 0.000 2.849 197 T HA 0.094 4.444 4.350 -0.000 0.000 0.284 197 T C 1.126 175.836 174.700 0.017 0.000 1.004 197 T CA -0.879 61.232 62.100 0.020 0.000 1.021 197 T CB 0.747 69.620 68.868 0.008 0.000 1.013 197 T HN 0.371 nan 8.240 nan 0.000 0.527 198 N N -0.001 118.709 118.700 0.017 0.000 2.037 198 N HA -0.125 4.615 4.740 -0.000 0.000 0.196 198 N C 1.675 177.199 175.510 0.025 0.000 1.034 198 N CA 1.063 54.124 53.050 0.019 0.000 0.861 198 N CB -0.825 37.672 38.487 0.017 0.000 1.039 198 N HN 0.566 nan 8.380 nan 0.000 0.427 199 L N 1.844 123.083 121.223 0.027 0.000 2.079 199 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 199 L C 2.139 179.048 176.870 0.065 0.000 1.081 199 L CA 1.608 56.471 54.840 0.039 0.000 0.752 199 L CB -0.668 41.411 42.059 0.032 0.000 0.896 199 L HN 0.224 nan 8.230 nan 0.000 0.433 200 Q N -0.830 119.007 119.800 0.062 0.000 2.079 200 Q HA -0.186 4.153 4.340 -0.000 0.000 0.200 200 Q C 2.015 178.060 176.000 0.074 0.000 0.974 200 Q CA 1.722 57.578 55.803 0.088 0.000 0.840 200 Q CB -0.082 28.638 28.738 -0.031 0.000 0.898 200 Q HN 0.629 nan 8.270 nan 0.000 0.430 201 E N 0.125 120.346 120.200 0.035 0.000 2.274 201 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 201 E C 1.479 178.106 176.600 0.045 0.000 0.996 201 E CA 0.667 57.086 56.400 0.032 0.000 0.840 201 E CB 0.054 29.764 29.700 0.016 0.000 0.772 201 E HN 0.259 nan 8.360 nan 0.000 0.491 202 A N 1.089 123.938 122.820 0.048 0.000 2.235 202 A HA -0.040 4.279 4.320 -0.000 0.000 0.208 202 A C 0.899 178.515 177.584 0.053 0.000 1.172 202 A CA 0.218 52.281 52.037 0.043 0.000 0.786 202 A CB 0.091 19.112 19.000 0.035 0.000 0.804 202 A HN 0.024 nan 8.150 nan 0.000 0.479 203 Q N -0.299 119.548 119.800 0.079 0.000 2.354 203 Q HA 0.212 4.552 4.340 -0.000 0.000 0.244 203 Q C -1.613 174.427 176.000 0.066 0.000 0.969 203 Q CA -1.887 53.967 55.803 0.084 0.000 0.885 203 Q CB 0.195 29.022 28.738 0.149 0.000 1.241 203 Q HN 0.145 nan 8.270 nan 0.000 0.461 204 P HA -0.052 nan 4.420 nan 0.000 0.216 204 P C -0.099 177.226 177.300 0.041 0.000 1.153 204 P CA 1.069 64.190 63.100 0.035 0.000 0.848 204 P CB 0.304 32.016 31.700 0.020 0.000 0.787 205 L N -0.927 120.323 121.223 0.044 0.000 2.307 205 L HA 0.607 4.947 4.340 -0.000 0.000 0.282 205 L C 0.555 177.485 176.870 0.100 0.000 1.051 205 L CA -0.393 54.477 54.840 0.050 0.000 0.804 205 L CB 0.853 42.920 42.059 0.013 0.000 1.197 205 L HN 0.114 nan 8.230 nan 0.000 0.431 206 G N 2.061 110.914 108.800 0.088 0.000 2.777 206 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 206 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 206 G C -1.307 173.635 174.900 0.071 0.000 1.177 206 G CA -0.840 44.322 45.100 0.103 0.000 0.775 206 G HN 0.697 nan 8.290 nan 0.000 0.613 207 N N 0.690 119.417 118.700 0.044 0.000 2.500 207 N HA 0.834 5.573 4.740 -0.000 0.000 0.291 207 N C 0.135 175.649 175.510 0.008 0.000 1.092 207 N CA 1.090 54.156 53.050 0.026 0.000 0.890 207 N CB 1.678 40.181 38.487 0.027 0.000 1.466 207 N HN 2.069 nan 8.380 nan 0.000 0.507 208 G N 1.544 110.341 108.800 -0.005 0.000 2.321 208 G HA2 0.204 4.163 3.960 -0.000 0.000 0.298 208 G HA3 0.204 4.163 3.960 -0.000 0.000 0.298 208 G C -0.952 173.930 174.900 -0.030 0.000 1.385 208 G CA -0.638 44.451 45.100 -0.018 0.000 0.856 208 G HN 0.379 nan 8.290 nan 0.000 0.584 209 K N -0.598 119.785 120.400 -0.029 0.000 2.469 209 K HA 0.339 4.659 4.320 -0.000 0.000 0.204 209 K C -0.065 176.511 176.600 -0.040 0.000 1.047 209 K CA -0.101 56.170 56.287 -0.026 0.000 1.072 209 K CB 1.046 33.542 32.500 -0.006 0.000 0.863 209 K HN 0.254 nan 8.250 nan 0.000 0.530 210 K N 0.910 121.266 120.400 -0.072 0.000 2.543 210 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 210 K C -1.884 174.600 176.600 -0.194 0.000 0.934 210 K CA -0.373 55.855 56.287 -0.099 0.000 0.810 210 K CB 2.005 34.479 32.500 -0.043 0.000 1.315 210 K HN 0.056 nan 8.250 nan 0.000 0.433 211 A N 3.173 125.784 122.820 -0.348 0.000 2.317 211 A HA 0.707 5.026 4.320 -0.000 0.000 0.327 211 A C -1.091 176.273 177.584 -0.367 0.000 1.178 211 A CA -0.476 51.239 52.037 -0.538 0.000 0.817 211 A CB 0.726 18.924 19.000 -1.336 0.000 1.189 211 A HN 0.745 nan 8.150 nan 0.000 0.489 212 E N 0.708 120.766 120.200 -0.236 0.000 2.343 212 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 212 E C -1.454 175.093 176.600 -0.089 0.000 0.895 212 E CA -0.652 55.664 56.400 -0.140 0.000 0.767 212 E CB 2.377 32.090 29.700 0.022 0.000 1.248 212 E HN 0.685 nan 8.360 nan 0.000 0.440 213 Q N 2.155 121.895 119.800 -0.100 0.000 2.327 213 Q HA 0.377 4.717 4.340 -0.000 0.000 0.265 213 Q C -1.600 174.421 176.000 0.034 0.000 0.993 213 Q CA -0.861 54.918 55.803 -0.040 0.000 0.885 213 Q CB 2.229 30.983 28.738 0.026 0.000 1.379 213 Q HN 0.603 nan 8.270 nan 0.000 0.408 214 W N 0.994 122.294 121.300 0.001 0.000 3.167 214 W HA 0.912 5.571 4.660 -0.001 0.000 0.324 214 W C -2.016 174.507 176.519 0.006 0.000 1.230 214 W CA -0.966 56.419 57.345 0.067 0.000 1.184 214 W CB 0.964 30.577 29.460 0.255 0.000 1.414 214 W HN 0.771 nan 8.180 nan 0.000 0.551 215 A N 1.976 124.930 122.820 0.224 0.000 2.594 215 A HA 0.819 5.139 4.320 -0.000 0.000 0.295 215 A C -0.736 176.978 177.584 0.216 0.000 1.071 215 A CA -0.477 51.547 52.037 -0.021 0.000 0.685 215 A CB 1.576 20.496 19.000 -0.133 0.000 1.285 215 A HN 0.882 nan 8.150 nan 0.000 0.405 216 T N -1.180 113.490 114.554 0.192 0.000 2.916 216 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 216 T C -0.004 174.724 174.700 0.046 0.000 1.055 216 T CA -0.234 61.975 62.100 0.181 0.000 1.009 216 T CB 1.931 70.992 68.868 0.322 0.000 1.118 216 T HN 2.022 nan 8.240 nan 0.000 0.497 217 G N 0.299 109.081 108.800 -0.030 0.000 2.690 217 G HA2 0.674 4.633 3.960 -0.000 0.000 0.293 217 G HA3 0.674 4.633 3.960 -0.000 0.000 0.293 217 G C -2.117 172.900 174.900 0.195 0.000 1.399 217 G CA -0.888 44.190 45.100 -0.037 0.000 0.890 217 G HN 0.883 nan 8.290 nan 0.000 0.485 218 L N 0.420 121.873 121.223 0.384 0.000 2.445 218 L HA 0.753 5.093 4.340 -0.000 0.000 0.262 218 L C -0.646 176.369 176.870 0.241 0.000 0.974 218 L CA -0.776 54.273 54.840 0.348 0.000 0.822 218 L CB 2.642 44.828 42.059 0.213 0.000 1.339 218 L HN 0.860 nan 8.230 nan 0.000 0.409 219 K N 1.910 122.357 120.400 0.078 0.000 2.556 219 K HA 0.528 4.848 4.320 -0.000 0.000 0.274 219 K C -1.929 174.566 176.600 -0.174 0.000 0.966 219 K CA -0.929 55.217 56.287 -0.235 0.000 0.865 219 K CB 2.094 34.147 32.500 -0.744 0.000 1.444 219 K HN 0.305 nan 8.250 nan 0.000 0.433 220 Y N 1.562 121.595 120.300 -0.446 0.000 2.332 220 Y HA 0.388 4.937 4.550 -0.000 0.000 0.326 220 Y C -1.746 173.826 175.900 -0.548 0.000 0.978 220 Y CA -1.026 56.753 58.100 -0.534 0.000 1.205 220 Y CB 1.764 39.958 38.460 -0.444 0.000 1.131 220 Y HN 0.838 nan 8.280 nan 0.000 0.462 221 D N 5.336 125.042 120.400 -1.155 0.000 2.408 221 D HA 0.693 5.333 4.640 -0.000 0.000 0.261 221 D C -1.440 174.364 176.300 -0.826 0.000 1.190 221 D CA 0.115 53.647 54.000 -0.780 0.000 0.910 221 D CB 0.568 41.109 40.800 -0.432 0.000 1.097 221 D HN 0.819 nan 8.370 nan 0.000 0.522 222 A N 2.908 125.218 122.820 -0.849 0.000 2.550 222 A HA 0.513 4.832 4.320 -0.000 0.000 0.295 222 A C -0.169 177.241 177.584 -0.290 0.000 1.001 222 A CA -0.580 51.132 52.037 -0.541 0.000 0.660 222 A CB 0.218 18.875 19.000 -0.572 0.000 1.308 222 A HN 0.455 nan 8.150 nan 0.000 0.426 223 N N 1.171 119.770 118.700 -0.168 0.000 2.754 223 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 223 N C 0.356 175.786 175.510 -0.133 0.000 1.093 223 N CA 0.749 53.750 53.050 -0.081 0.000 0.699 223 N CB -0.862 37.647 38.487 0.036 0.000 1.016 223 N HN 0.841 nan 8.380 nan 0.000 0.552 224 N N -2.386 116.164 118.700 -0.252 0.000 2.936 224 N HA -0.188 4.551 4.740 -0.000 0.000 0.236 224 N C -0.454 174.788 175.510 -0.446 0.000 0.930 224 N CA 1.685 54.458 53.050 -0.463 0.000 0.966 224 N CB -0.959 37.077 38.487 -0.752 0.000 1.090 224 N HN 0.584 nan 8.380 nan 0.000 0.592 225 I N 0.079 120.550 120.570 -0.166 0.000 2.437 225 I HA 0.349 4.519 4.170 -0.000 0.000 0.298 225 I C -0.308 175.797 176.117 -0.019 0.000 0.984 225 I CA -0.819 60.486 61.300 0.008 0.000 1.214 225 I CB 1.335 39.445 38.000 0.183 0.000 1.365 225 I HN -0.023 nan 8.210 nan 0.000 0.469 226 Y N 6.567 126.824 120.300 -0.072 0.000 2.322 226 Y HA 0.613 5.163 4.550 0.000 0.000 0.324 226 Y C -1.614 174.269 175.900 -0.028 0.000 1.027 226 Y CA -0.578 57.456 58.100 -0.111 0.000 1.179 226 Y CB 1.095 39.472 38.460 -0.138 0.000 1.136 226 Y HN 0.372 nan 8.280 nan 0.000 0.449 227 L N 5.712 126.683 121.223 -0.419 0.000 2.386 227 L HA 1.000 5.340 4.340 -0.000 0.000 0.271 227 L C -0.726 175.899 176.870 -0.408 0.000 0.993 227 L CA -1.016 53.697 54.840 -0.212 0.000 0.819 227 L CB 1.969 44.001 42.059 -0.045 0.000 1.294 227 L HN 0.724 nan 8.230 nan 0.000 0.414 228 A N 2.489 125.195 122.820 -0.190 0.000 2.594 228 A HA 0.974 5.293 4.320 -0.000 0.000 0.295 228 A C -1.516 176.104 177.584 0.059 0.000 1.071 228 A CA -0.345 51.622 52.037 -0.117 0.000 0.685 228 A CB 2.083 21.029 19.000 -0.089 0.000 1.285 228 A HN 0.805 nan 8.150 nan 0.000 0.405 229 A N 1.232 124.126 122.820 0.122 0.000 2.520 229 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 229 A C -0.941 176.732 177.584 0.147 0.000 1.051 229 A CA -0.586 51.526 52.037 0.126 0.000 0.690 229 A CB 1.289 20.356 19.000 0.112 0.000 1.281 229 A HN 0.870 nan 8.150 nan 0.000 0.402 230 N N -0.356 118.405 118.700 0.103 0.000 2.229 230 N HA 0.671 5.411 4.740 -0.000 0.000 0.298 230 N C -1.811 173.748 175.510 0.081 0.000 1.114 230 N CA -0.355 52.732 53.050 0.062 0.000 0.776 230 N CB 2.250 40.726 38.487 -0.018 0.000 1.501 230 N HN 0.669 nan 8.380 nan 0.000 0.474 231 Y N 0.330 120.602 120.300 -0.047 0.000 2.433 231 Y HA 0.704 5.254 4.550 -0.000 0.000 0.337 231 Y C -0.716 175.033 175.900 -0.250 0.000 1.026 231 Y CA -0.417 57.627 58.100 -0.094 0.000 1.037 231 Y CB 1.508 39.962 38.460 -0.009 0.000 1.245 231 Y HN 0.598 nan 8.280 nan 0.000 0.443 232 G N 3.817 111.841 108.800 -1.293 0.000 2.649 232 G HA2 0.625 4.585 3.960 -0.000 0.000 0.290 232 G HA3 0.625 4.585 3.960 -0.000 0.000 0.290 232 G C -1.884 172.178 174.900 -1.396 0.000 1.426 232 G CA -0.947 43.345 45.100 -1.346 0.000 0.794 232 G HN 0.571 nan 8.290 nan 0.000 0.483 233 E N -1.390 117.992 120.200 -1.363 0.000 2.446 233 E HA 0.733 5.083 4.350 -0.000 0.000 0.276 233 E C -0.932 175.397 176.600 -0.451 0.000 0.969 233 E CA -0.905 55.055 56.400 -0.734 0.000 0.800 233 E CB 2.759 32.188 29.700 -0.452 0.000 1.341 233 E HN 0.763 nan 8.360 nan 0.000 0.460 234 T N -1.123 113.315 114.554 -0.193 0.000 2.853 234 T HA 0.628 4.978 4.350 -0.000 0.000 0.311 234 T C -1.271 173.416 174.700 -0.022 0.000 1.307 234 T CA -1.155 60.893 62.100 -0.086 0.000 1.019 234 T CB 1.475 70.307 68.868 -0.059 0.000 1.264 234 T HN 0.220 nan 8.240 nan 0.000 0.497 235 R N 2.083 122.574 120.500 -0.016 0.000 2.532 235 R HA 0.478 4.818 4.340 -0.000 0.000 0.297 235 R C -0.178 176.090 176.300 -0.053 0.000 0.984 235 R CA -0.780 55.315 56.100 -0.008 0.000 0.884 235 R CB 0.966 31.273 30.300 0.010 0.000 1.182 235 R HN 0.923 nan 8.270 nan 0.000 0.442 236 N N 1.013 119.703 118.700 -0.017 0.000 2.696 236 N HA -0.258 4.481 4.740 -0.000 0.000 0.249 236 N C 0.230 175.677 175.510 -0.106 0.000 1.090 236 N CA 1.333 54.366 53.050 -0.029 0.000 0.716 236 N CB -0.514 37.913 38.487 -0.101 0.000 1.020 236 N HN 0.780 nan 8.380 nan 0.000 0.548 237 A N -1.334 121.490 122.820 0.006 0.000 2.026 237 A HA 0.150 4.470 4.320 -0.000 0.000 0.198 237 A C 0.903 178.697 177.584 0.350 0.000 1.390 237 A CA 0.473 52.547 52.037 0.061 0.000 0.915 237 A CB 0.293 19.261 19.000 -0.054 0.000 0.974 237 A HN 0.190 nan 8.150 nan 0.000 0.477 238 T N 4.268 118.937 114.554 0.192 0.000 2.779 238 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 238 T C -2.641 172.008 174.700 -0.085 0.000 0.938 238 T CA -0.667 61.436 62.100 0.006 0.000 1.119 238 T CB 0.928 69.790 68.868 -0.010 0.000 0.891 238 T HN 0.248 nan 8.240 nan 0.000 0.526 239 P HA 0.414 nan 4.420 nan 0.000 0.280 239 P C -0.612 176.431 177.300 -0.429 0.000 1.244 239 P CA -0.460 62.262 63.100 -0.629 0.000 0.784 239 P CB 0.650 31.953 31.700 -0.662 0.000 0.913 240 I N -1.059 119.295 120.570 -0.360 0.000 2.969 240 I HA 0.720 4.890 4.170 -0.000 0.000 0.307 240 I C -1.135 174.862 176.117 -0.201 0.000 1.149 240 I CA -0.872 60.298 61.300 -0.216 0.000 1.008 240 I CB 2.626 40.546 38.000 -0.133 0.000 1.232 240 I HN 0.077 nan 8.210 nan 0.000 0.435 241 T N 2.306 116.770 114.554 -0.151 0.000 2.952 241 T HA 0.294 4.644 4.350 -0.000 0.000 0.305 241 T C -0.825 173.800 174.700 -0.125 0.000 1.064 241 T CA -0.475 61.544 62.100 -0.135 0.000 1.008 241 T CB 1.315 70.101 68.868 -0.136 0.000 1.078 241 T HN 0.650 nan 8.240 nan 0.000 0.459 242 N N 2.236 120.875 118.700 -0.101 0.000 2.437 242 N HA 0.184 4.924 4.740 -0.000 0.000 0.243 242 N C 0.992 176.405 175.510 -0.161 0.000 1.041 242 N CA -0.297 52.688 53.050 -0.108 0.000 0.940 242 N CB 0.805 39.284 38.487 -0.014 0.000 1.133 242 N HN 0.501 nan 8.380 nan 0.000 0.506 243 K N 2.399 122.607 120.400 -0.321 0.000 2.209 243 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 243 K C 0.883 177.331 176.600 -0.252 0.000 1.048 243 K CA 1.243 57.334 56.287 -0.326 0.000 0.940 243 K CB 0.001 32.248 32.500 -0.423 0.000 0.729 243 K HN 0.404 nan 8.250 nan 0.000 0.451 244 F N 0.847 120.792 119.950 -0.007 0.000 2.039 244 F HA -0.166 4.360 4.527 -0.000 0.000 0.294 244 F C 2.927 178.724 175.800 -0.005 0.000 1.130 244 F CA 1.571 59.569 58.000 -0.004 0.000 1.189 244 F CB -1.440 37.559 39.000 -0.001 0.000 0.983 244 F HN 0.078 nan 8.300 nan 0.000 0.471 245 T N -3.039 111.625 114.554 0.184 0.000 3.055 245 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 245 T C 0.739 175.464 174.700 0.041 0.000 1.111 245 T CA 0.833 62.991 62.100 0.096 0.000 1.118 245 T CB -0.878 68.038 68.868 0.079 0.000 0.909 245 T HN 0.439 nan 8.240 nan 0.000 0.501 246 N N 0.519 119.225 118.700 0.009 0.000 2.776 246 N HA -0.125 4.614 4.740 -0.000 0.000 0.249 246 N C -0.814 174.683 175.510 -0.023 0.000 1.111 246 N CA 0.565 53.604 53.050 -0.019 0.000 0.711 246 N CB -1.538 36.945 38.487 -0.006 0.000 1.065 246 N HN 0.435 nan 8.380 nan 0.000 0.556 247 T N -0.131 114.411 114.554 -0.021 0.000 2.918 247 T HA 0.653 5.002 4.350 -0.000 0.000 0.283 247 T C 0.139 174.808 174.700 -0.053 0.000 1.001 247 T CA -0.188 61.898 62.100 -0.023 0.000 1.041 247 T CB 1.688 70.553 68.868 -0.003 0.000 1.028 247 T HN 0.078 nan 8.240 nan 0.000 0.511 248 S N -0.666 114.999 115.700 -0.058 0.000 2.579 248 S HA 0.901 5.370 4.470 -0.000 0.000 0.272 248 S C -0.022 174.516 174.600 -0.102 0.000 1.141 248 S CA -0.409 57.727 58.200 -0.106 0.000 0.843 248 S CB 2.146 65.270 63.200 -0.127 0.000 1.122 248 S HN 1.196 nan 8.310 nan 0.000 0.468 249 G N 0.456 109.131 108.800 -0.208 0.000 2.404 249 G HA2 0.450 4.410 3.960 -0.000 0.000 0.253 249 G HA3 0.450 4.410 3.960 -0.000 0.000 0.253 249 G C -2.357 172.279 174.900 -0.439 0.000 1.253 249 G CA -0.646 44.356 45.100 -0.165 0.000 0.917 249 G HN 0.451 nan 8.290 nan 0.000 0.480 250 F N 0.984 120.919 119.950 -0.025 0.000 2.561 250 F HA 0.778 5.305 4.527 -0.000 0.000 0.321 250 F C 0.780 176.562 175.800 -0.031 0.000 1.065 250 F CA -0.356 57.623 58.000 -0.035 0.000 0.934 250 F CB 2.211 41.204 39.000 -0.012 0.000 1.215 250 F HN 0.704 nan 8.300 nan 0.000 0.471 251 A N 2.092 124.982 122.820 0.116 0.000 2.454 251 A HA 0.216 4.536 4.320 -0.000 0.000 0.260 251 A C 1.104 178.731 177.584 0.072 0.000 1.106 251 A CA -0.439 51.634 52.037 0.060 0.000 0.780 251 A CB -0.088 18.927 19.000 0.026 0.000 1.044 251 A HN 0.852 nan 8.150 nan 0.000 0.498 252 N N 0.827 119.560 118.700 0.056 0.000 2.061 252 N HA -0.113 4.626 4.740 -0.000 0.000 0.193 252 N C 0.505 176.036 175.510 0.034 0.000 1.030 252 N CA 1.351 54.427 53.050 0.044 0.000 0.856 252 N CB -0.013 38.497 38.487 0.038 0.000 1.023 252 N HN 0.609 nan 8.380 nan 0.000 0.424 253 K N 0.346 120.765 120.400 0.030 0.000 2.527 253 K HA 0.285 4.605 4.320 -0.000 0.000 0.260 253 K C -1.220 175.385 176.600 0.008 0.000 0.937 253 K CA -0.292 56.008 56.287 0.023 0.000 0.826 253 K CB 1.914 34.434 32.500 0.035 0.000 1.359 253 K HN 0.185 nan 8.250 nan 0.000 0.434 254 T N -0.406 114.136 114.554 -0.018 0.000 2.894 254 T HA 0.577 4.927 4.350 -0.000 0.000 0.309 254 T C -1.133 173.507 174.700 -0.099 0.000 1.208 254 T CA -0.782 61.292 62.100 -0.043 0.000 1.016 254 T CB 1.740 70.582 68.868 -0.043 0.000 1.192 254 T HN 0.417 nan 8.240 nan 0.000 0.491 255 Q N 1.583 121.324 119.800 -0.099 0.000 2.292 255 Q HA 0.441 4.781 4.340 -0.000 0.000 0.270 255 Q C -1.549 174.334 176.000 -0.195 0.000 1.024 255 Q CA -0.889 54.818 55.803 -0.159 0.000 0.768 255 Q CB 1.983 30.748 28.738 0.045 0.000 1.250 255 Q HN 0.668 nan 8.270 nan 0.000 0.447 256 D N 2.111 122.268 120.400 -0.406 0.000 2.362 256 D HA 0.507 5.146 4.640 -0.000 0.000 0.247 256 D C -0.732 175.400 176.300 -0.280 0.000 1.050 256 D CA -0.442 53.377 54.000 -0.301 0.000 0.839 256 D CB 2.581 43.211 40.800 -0.282 0.000 1.283 256 D HN 0.131 nan 8.370 nan 0.000 0.477 257 V N 1.847 121.680 119.914 -0.134 0.000 2.709 257 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 257 V C -0.753 175.265 176.094 -0.127 0.000 1.062 257 V CA -0.834 61.449 62.300 -0.028 0.000 0.901 257 V CB 2.402 34.279 31.823 0.089 0.000 1.003 257 V HN 0.370 nan 8.190 nan 0.000 0.425 258 L N 5.273 126.460 121.223 -0.061 0.000 2.464 258 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 258 L C -0.854 176.027 176.870 0.018 0.000 0.965 258 L CA -0.227 54.562 54.840 -0.085 0.000 0.833 258 L CB 1.859 43.874 42.059 -0.073 0.000 1.296 258 L HN 0.575 nan 8.230 nan 0.000 0.405 259 L N 2.884 124.130 121.223 0.039 0.000 2.371 259 L HA 0.931 5.271 4.340 -0.000 0.000 0.262 259 L C -0.755 176.176 176.870 0.103 0.000 1.006 259 L CA -0.973 53.923 54.840 0.094 0.000 0.818 259 L CB 2.703 44.840 42.059 0.130 0.000 1.354 259 L HN 0.212 nan 8.230 nan 0.000 0.415 260 V N 0.723 120.710 119.914 0.120 0.000 2.891 260 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 260 V C -0.944 175.242 176.094 0.154 0.000 1.171 260 V CA -0.525 61.866 62.300 0.152 0.000 0.943 260 V CB 1.987 33.928 31.823 0.197 0.000 1.037 260 V HN 0.878 nan 8.190 nan 0.000 0.427 261 A N 4.124 127.040 122.820 0.159 0.000 2.408 261 A HA 0.918 5.237 4.320 -0.000 0.000 0.295 261 A C -0.960 176.724 177.584 0.166 0.000 1.040 261 A CA -0.500 51.625 52.037 0.147 0.000 0.707 261 A CB 1.833 20.901 19.000 0.113 0.000 1.235 261 A HN 0.780 nan 8.150 nan 0.000 0.418 262 Q N 0.068 119.979 119.800 0.185 0.000 2.565 262 Q HA 0.615 4.955 4.340 -0.000 0.000 0.294 262 Q C -2.016 174.086 176.000 0.169 0.000 1.005 262 Q CA -0.754 55.146 55.803 0.162 0.000 0.771 262 Q CB 2.825 31.636 28.738 0.121 0.000 1.486 262 Q HN 0.754 nan 8.270 nan 0.000 0.422 263 Y N 0.616 120.900 120.300 -0.026 0.000 2.479 263 Y HA 0.317 4.867 4.550 -0.001 0.000 0.338 263 Y C -1.597 174.186 175.900 -0.193 0.000 1.055 263 Y CA -0.618 57.394 58.100 -0.147 0.000 1.023 263 Y CB 2.236 40.545 38.460 -0.253 0.000 1.287 263 Y HN 0.587 nan 8.280 nan 0.000 0.447 264 Q N 5.281 124.587 119.800 -0.824 0.000 2.400 264 Q HA 0.420 4.760 4.340 -0.000 0.000 0.255 264 Q C -1.807 173.769 176.000 -0.707 0.000 1.008 264 Q CA -0.262 55.212 55.803 -0.548 0.000 0.841 264 Q CB 0.273 28.762 28.738 -0.416 0.000 1.220 264 Q HN 0.565 nan 8.270 nan 0.000 0.474 265 F N 1.670 121.407 119.950 -0.354 0.000 2.444 265 F HA 0.074 4.601 4.527 -0.000 0.000 0.331 265 F C 1.357 176.921 175.800 -0.393 0.000 1.167 265 F CA 0.201 57.997 58.000 -0.341 0.000 1.262 265 F CB 0.758 39.295 39.000 -0.771 0.000 1.196 265 F HN 0.615 nan 8.300 nan 0.000 0.583 266 D N 1.018 121.428 120.400 0.017 0.000 2.219 266 D HA -0.166 4.474 4.640 -0.000 0.000 0.205 266 D C 1.824 178.158 176.300 0.058 0.000 0.970 266 D CA 1.312 55.330 54.000 0.030 0.000 0.851 266 D CB -0.233 40.647 40.800 0.133 0.000 0.943 266 D HN 0.472 nan 8.370 nan 0.000 0.488 267 F N -1.720 118.313 119.950 0.137 0.000 2.802 267 F HA 0.381 4.908 4.527 -0.001 0.000 0.300 267 F C 1.585 177.375 175.800 -0.016 0.000 1.168 267 F CA 0.478 58.532 58.000 0.089 0.000 1.433 267 F CB -0.044 39.027 39.000 0.118 0.000 1.115 267 F HN -0.026 nan 8.300 nan 0.000 0.582 268 G N 0.529 109.133 108.800 -0.327 0.000 2.380 268 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 268 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 268 G C -0.354 174.224 174.900 -0.537 0.000 1.001 268 G CA -0.218 44.569 45.100 -0.521 0.000 0.668 268 G HN 0.383 nan 8.290 nan 0.000 0.483 269 L N 2.135 123.112 121.223 -0.410 0.000 2.360 269 L HA 0.736 5.076 4.340 -0.000 0.000 0.276 269 L C 0.630 177.541 176.870 0.067 0.000 1.121 269 L CA -0.354 54.444 54.840 -0.069 0.000 0.845 269 L CB 0.753 42.855 42.059 0.072 0.000 1.143 269 L HN 0.278 nan 8.230 nan 0.000 0.452 270 R N 7.517 128.076 120.500 0.099 0.000 2.363 270 R HA 0.481 4.821 4.340 -0.000 0.000 0.297 270 R C -2.737 173.652 176.300 0.149 0.000 1.208 270 R CA -1.689 54.486 56.100 0.126 0.000 1.121 270 R CB 0.981 31.363 30.300 0.135 0.000 1.124 270 R HN 0.449 nan 8.270 nan 0.000 0.561 271 P HA 0.063 nan 4.420 nan 0.000 0.274 271 P C -0.957 176.439 177.300 0.160 0.000 1.231 271 P CA -0.187 63.033 63.100 0.200 0.000 0.790 271 P CB 1.741 33.599 31.700 0.262 0.000 0.951 272 S N 2.082 117.870 115.700 0.146 0.000 2.547 272 S HA 0.667 5.137 4.470 -0.000 0.000 0.281 272 S C -1.251 173.437 174.600 0.147 0.000 1.118 272 S CA -0.668 57.612 58.200 0.134 0.000 0.947 272 S CB 0.446 63.709 63.200 0.105 0.000 1.053 272 S HN 0.176 nan 8.310 nan 0.000 0.482 273 I N 3.133 123.794 120.570 0.151 0.000 2.534 273 I HA 0.781 4.951 4.170 -0.000 0.000 0.288 273 I C 0.014 176.235 176.117 0.174 0.000 1.077 273 I CA -0.453 60.947 61.300 0.166 0.000 1.051 273 I CB 1.143 39.234 38.000 0.152 0.000 1.234 273 I HN 0.902 nan 8.210 nan 0.000 0.425 274 A N 5.625 128.565 122.820 0.202 0.000 2.594 274 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 274 A C -2.268 175.424 177.584 0.180 0.000 1.105 274 A CA -0.519 51.626 52.037 0.179 0.000 0.694 274 A CB 2.364 21.463 19.000 0.164 0.000 1.291 274 A HN 0.563 nan 8.150 nan 0.000 0.410 275 Y N 0.113 120.343 120.300 -0.116 0.000 2.433 275 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 275 Y C -0.813 174.814 175.900 -0.455 0.000 1.026 275 Y CA -0.292 57.575 58.100 -0.388 0.000 1.037 275 Y CB 2.210 40.449 38.460 -0.368 0.000 1.245 275 Y HN 0.718 nan 8.280 nan 0.000 0.443 276 T N 6.589 120.210 114.554 -1.555 0.000 2.916 276 T HA 0.511 4.861 4.350 -0.000 0.000 0.298 276 T C -1.687 172.233 174.700 -1.301 0.000 1.031 276 T CA -0.991 60.352 62.100 -1.261 0.000 0.993 276 T CB 1.651 69.865 68.868 -1.090 0.000 1.045 276 T HN 0.572 nan 8.240 nan 0.000 0.454 277 K N 1.521 121.446 120.400 -0.792 0.000 2.588 277 K HA 0.557 4.877 4.320 -0.000 0.000 0.250 277 K C -1.618 174.828 176.600 -0.255 0.000 0.972 277 K CA -0.486 55.507 56.287 -0.490 0.000 0.821 277 K CB 1.675 33.943 32.500 -0.387 0.000 1.249 277 K HN 0.580 nan 8.250 nan 0.000 0.442 278 S N 4.104 119.704 115.700 -0.166 0.000 2.605 278 S HA 0.480 4.950 4.470 -0.000 0.000 0.308 278 S C -1.616 172.954 174.600 -0.050 0.000 1.113 278 S CA -0.813 57.329 58.200 -0.096 0.000 1.049 278 S CB 0.534 63.701 63.200 -0.055 0.000 1.001 278 S HN 0.613 nan 8.310 nan 0.000 0.480 279 K N 2.777 123.156 120.400 -0.035 0.000 2.324 279 K HA 0.848 5.168 4.320 -0.000 0.000 0.253 279 K C -0.621 175.978 176.600 -0.003 0.000 0.932 279 K CA -0.979 55.303 56.287 -0.009 0.000 0.799 279 K CB 1.845 34.348 32.500 0.005 0.000 1.154 279 K HN 0.458 nan 8.250 nan 0.000 0.425 280 A N 3.178 126.002 122.820 0.006 0.000 2.310 280 A HA 0.446 4.766 4.320 -0.000 0.000 0.299 280 A C -0.851 176.744 177.584 0.019 0.000 1.147 280 A CA -0.737 51.306 52.037 0.010 0.000 0.818 280 A CB 0.499 19.504 19.000 0.009 0.000 1.096 280 A HN 0.778 nan 8.150 nan 0.000 0.495 281 K N 1.133 121.546 120.400 0.022 0.000 2.316 281 K HA 0.471 4.790 4.320 -0.000 0.000 0.251 281 K C -1.086 175.532 176.600 0.030 0.000 0.934 281 K CA -0.786 55.518 56.287 0.029 0.000 0.802 281 K CB 1.493 34.014 32.500 0.034 0.000 1.171 281 K HN 0.660 nan 8.250 nan 0.000 0.426 282 D N -0.292 120.127 120.400 0.030 0.000 3.041 282 D HA -0.144 4.496 4.640 -0.000 0.000 0.220 282 D C -0.224 176.094 176.300 0.030 0.000 1.157 282 D CA 0.585 54.603 54.000 0.030 0.000 0.876 282 D CB -1.774 39.044 40.800 0.031 0.000 1.107 282 D HN 0.183 nan 8.370 nan 0.000 0.422 283 V N 2.062 121.993 119.914 0.029 0.000 2.584 283 V HA -0.132 3.988 4.120 -0.000 0.000 0.303 283 V C 1.285 177.397 176.094 0.030 0.000 1.035 283 V CA 0.362 62.679 62.300 0.028 0.000 1.172 283 V CB 0.441 32.278 31.823 0.025 0.000 0.896 283 V HN 0.094 nan 8.190 nan 0.000 0.486 284 E N 5.215 125.433 120.200 0.031 0.000 2.406 284 E HA 0.207 4.557 4.350 -0.000 0.000 0.247 284 E C 1.152 177.770 176.600 0.031 0.000 1.160 284 E CA 0.704 57.122 56.400 0.030 0.000 0.950 284 E CB -0.277 29.441 29.700 0.031 0.000 0.993 284 E HN 1.026 nan 8.360 nan 0.000 0.472 285 G N 2.809 111.627 108.800 0.030 0.000 2.424 285 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.207 285 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.207 285 G C 0.735 175.657 174.900 0.037 0.000 1.061 285 G CA 0.041 45.161 45.100 0.033 0.000 0.657 285 G HN 0.420 nan 8.290 nan 0.000 0.508 286 I N 1.900 122.494 120.570 0.040 0.000 3.081 286 I HA 0.524 4.694 4.170 -0.000 0.000 0.274 286 I C 2.092 178.232 176.117 0.038 0.000 1.178 286 I CA 1.865 63.192 61.300 0.045 0.000 1.460 286 I CB -0.096 37.937 38.000 0.055 0.000 1.137 286 I HN 1.434 nan 8.210 nan 0.000 0.443 287 G N 0.380 109.200 108.800 0.033 0.000 2.662 287 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.236 287 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.236 287 G C -0.807 174.111 174.900 0.031 0.000 1.212 287 G CA -0.201 44.917 45.100 0.031 0.000 0.968 287 G HN 0.213 nan 8.290 nan 0.000 0.576 288 D N 0.920 121.339 120.400 0.031 0.000 2.198 288 D HA 0.598 5.237 4.640 -0.000 0.000 0.245 288 D C 0.137 176.457 176.300 0.032 0.000 1.079 288 D CA 0.201 54.220 54.000 0.031 0.000 0.854 288 D CB 1.808 42.627 40.800 0.031 0.000 1.148 288 D HN 0.794 nan 8.370 nan 0.000 0.456 289 V N 0.999 120.930 119.914 0.029 0.000 2.851 289 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 289 V C -0.559 175.549 176.094 0.022 0.000 1.129 289 V CA -1.138 61.180 62.300 0.030 0.000 0.932 289 V CB 2.271 34.112 31.823 0.030 0.000 1.024 289 V HN 0.288 nan 8.190 nan 0.000 0.426 290 D N 2.174 122.589 120.400 0.024 0.000 2.345 290 D HA 0.495 5.135 4.640 -0.000 0.000 0.247 290 D C 0.753 177.062 176.300 0.015 0.000 1.108 290 D CA -0.046 53.963 54.000 0.014 0.000 0.894 290 D CB 1.905 42.715 40.800 0.016 0.000 1.203 290 D HN 0.468 nan 8.370 nan 0.000 0.430 291 L N 0.624 121.854 121.223 0.012 0.000 2.467 291 L HA 0.232 4.571 4.340 -0.000 0.000 0.213 291 L C 0.067 176.965 176.870 0.047 0.000 1.053 291 L CA 0.245 55.100 54.840 0.026 0.000 0.847 291 L CB 0.417 42.496 42.059 0.035 0.000 1.075 291 L HN 0.112 nan 8.230 nan 0.000 0.479 292 V N 0.288 120.216 119.914 0.024 0.000 2.808 292 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 292 V C -1.287 174.754 176.094 -0.089 0.000 1.099 292 V CA -0.656 61.667 62.300 0.039 0.000 0.920 292 V CB 2.036 33.882 31.823 0.037 0.000 1.014 292 V HN 0.230 nan 8.190 nan 0.000 0.425 293 N N 3.504 122.156 118.700 -0.080 0.000 3.127 293 N HA 0.426 5.165 4.740 -0.000 0.000 0.239 293 N C -1.531 173.899 175.510 -0.133 0.000 1.200 293 N CA -0.379 52.538 53.050 -0.222 0.000 0.924 293 N CB 1.507 39.949 38.487 -0.075 0.000 1.583 293 N HN 0.755 nan 8.380 nan 0.000 0.645 294 Y N 0.791 120.892 120.300 -0.332 0.000 2.779 294 Y HA 0.725 5.275 4.550 -0.000 0.000 0.340 294 Y C -1.969 173.709 175.900 -0.369 0.000 1.252 294 Y CA -1.316 56.627 58.100 -0.263 0.000 1.072 294 Y CB 0.640 38.887 38.460 -0.355 0.000 1.343 294 Y HN 0.070 nan 8.280 nan 0.000 0.450 295 F N 1.114 121.213 119.950 0.248 0.000 2.538 295 F HA 0.629 5.156 4.527 -0.001 0.000 0.325 295 F C -0.122 175.783 175.800 0.176 0.000 1.066 295 F CA -0.738 57.390 58.000 0.213 0.000 0.946 295 F CB 2.141 41.199 39.000 0.096 0.000 1.199 295 F HN 0.609 nan 8.300 nan 0.000 0.473 296 E N 1.701 122.099 120.200 0.330 0.000 2.293 296 E HA 0.658 5.008 4.350 -0.000 0.000 0.270 296 E C -2.078 174.619 176.600 0.162 0.000 0.879 296 E CA -0.533 55.956 56.400 0.149 0.000 0.756 296 E CB 2.477 32.287 29.700 0.183 0.000 1.208 296 E HN 0.438 nan 8.360 nan 0.000 0.428 297 V N 2.161 122.154 119.914 0.131 0.000 2.686 297 V HA 0.845 4.965 4.120 -0.000 0.000 0.306 297 V C 0.157 176.378 176.094 0.212 0.000 1.065 297 V CA -0.169 62.237 62.300 0.177 0.000 0.894 297 V CB 1.713 33.655 31.823 0.198 0.000 1.004 297 V HN 0.813 nan 8.190 nan 0.000 0.424 298 G N 2.293 111.205 108.800 0.187 0.000 2.550 298 G HA2 0.925 4.885 3.960 -0.000 0.000 0.293 298 G HA3 0.925 4.885 3.960 -0.000 0.000 0.293 298 G C -1.584 173.411 174.900 0.158 0.000 1.402 298 G CA -0.006 45.206 45.100 0.187 0.000 0.784 298 G HN 1.357 nan 8.290 nan 0.000 0.482 299 A N -0.673 122.241 122.820 0.156 0.000 2.589 299 A HA 0.871 5.191 4.320 -0.000 0.000 0.296 299 A C -0.659 177.001 177.584 0.126 0.000 1.062 299 A CA -0.394 51.724 52.037 0.136 0.000 0.686 299 A CB 1.694 20.781 19.000 0.146 0.000 1.282 299 A HN 1.092 nan 8.150 nan 0.000 0.404 300 T N 1.172 115.754 114.554 0.047 0.000 2.863 300 T HA 0.593 4.942 4.350 -0.000 0.000 0.285 300 T C -1.563 173.030 174.700 -0.179 0.000 1.009 300 T CA -0.101 61.954 62.100 -0.074 0.000 0.989 300 T CB 1.103 69.807 68.868 -0.273 0.000 1.004 300 T HN 0.605 nan 8.240 nan 0.000 0.455 301 Y N 2.523 122.616 120.300 -0.344 0.000 2.331 301 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 301 Y C -1.624 173.961 175.900 -0.524 0.000 0.960 301 Y CA -1.294 56.585 58.100 -0.369 0.000 1.130 301 Y CB 0.773 39.037 38.460 -0.327 0.000 1.164 301 Y HN 0.613 nan 8.280 nan 0.000 0.458 302 Y N 6.934 126.821 120.300 -0.688 0.000 2.383 302 Y HA 0.217 4.767 4.550 -0.000 0.000 0.344 302 Y C 0.293 175.936 175.900 -0.428 0.000 0.986 302 Y CA -0.336 57.544 58.100 -0.367 0.000 1.175 302 Y CB 0.394 38.700 38.460 -0.256 0.000 1.152 302 Y HN 0.701 nan 8.280 nan 0.000 0.511 303 F N 1.281 121.326 119.950 0.160 0.000 2.206 303 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 303 F C 0.846 176.734 175.800 0.148 0.000 1.090 303 F CA 0.968 59.116 58.000 0.247 0.000 1.323 303 F CB 0.014 39.166 39.000 0.252 0.000 1.028 303 F HN 0.610 nan 8.300 nan 0.000 0.492 304 N N -1.153 117.733 118.700 0.310 0.000 3.496 304 N HA 0.044 4.783 4.740 -0.000 0.000 0.331 304 N C -0.164 175.430 175.510 0.141 0.000 1.532 304 N CA -0.484 52.672 53.050 0.177 0.000 0.863 304 N CB 0.131 38.716 38.487 0.164 0.000 1.927 304 N HN -0.035 nan 8.380 nan 0.000 0.529 305 K N -0.966 119.473 120.400 0.066 0.000 2.504 305 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 305 K C 0.001 176.621 176.600 0.033 0.000 1.036 305 K CA 1.270 57.569 56.287 0.021 0.000 0.984 305 K CB -0.396 32.091 32.500 -0.022 0.000 0.788 305 K HN 0.453 nan 8.250 nan 0.000 0.488 306 N N -0.587 118.144 118.700 0.052 0.000 2.294 306 N HA 0.134 4.874 4.740 -0.000 0.000 0.186 306 N C -0.643 174.860 175.510 -0.012 0.000 1.107 306 N CA -0.115 52.906 53.050 -0.048 0.000 0.884 306 N CB 0.583 39.040 38.487 -0.050 0.000 1.030 306 N HN 0.045 nan 8.380 nan 0.000 0.482 307 M N 0.721 120.421 119.600 0.166 0.000 2.386 307 M HA 0.453 4.933 4.480 -0.000 0.000 0.293 307 M C -1.520 175.032 176.300 0.420 0.000 1.120 307 M CA -0.546 54.908 55.300 0.256 0.000 0.909 307 M CB 1.849 34.584 32.600 0.226 0.000 1.661 307 M HN 0.065 nan 8.290 nan 0.000 0.452 308 S N 1.428 117.357 115.700 0.381 0.000 2.615 308 S HA 1.012 5.482 4.470 -0.000 0.000 0.269 308 S C -1.007 173.774 174.600 0.302 0.000 1.161 308 S CA -0.273 58.130 58.200 0.338 0.000 0.817 308 S CB 1.844 65.073 63.200 0.047 0.000 1.131 308 S HN 0.978 nan 8.310 nan 0.000 0.467 309 T N -0.999 113.683 114.554 0.212 0.000 2.894 309 T HA 0.813 5.163 4.350 -0.000 0.000 0.309 309 T C -1.345 173.407 174.700 0.087 0.000 1.208 309 T CA -0.748 61.408 62.100 0.094 0.000 1.016 309 T CB 1.180 70.148 68.868 0.167 0.000 1.192 309 T HN 1.762 nan 8.240 nan 0.000 0.491 310 Y N -1.395 118.936 120.300 0.052 0.000 2.689 310 Y HA 0.822 5.371 4.550 -0.000 0.000 0.333 310 Y C -1.991 173.954 175.900 0.075 0.000 1.208 310 Y CA -1.670 56.450 58.100 0.034 0.000 1.055 310 Y CB 0.741 39.199 38.460 -0.003 0.000 1.304 310 Y HN 0.599 nan 8.280 nan 0.000 0.455 311 V N 1.529 121.655 119.914 0.354 0.000 2.686 311 V HA 0.476 4.595 4.120 -0.000 0.000 0.306 311 V C -1.532 174.764 176.094 0.336 0.000 1.065 311 V CA -0.496 61.977 62.300 0.289 0.000 0.894 311 V CB 1.672 33.595 31.823 0.167 0.000 1.004 311 V HN 0.812 nan 8.190 nan 0.000 0.424 312 D N 2.363 122.983 120.400 0.367 0.000 2.502 312 D HA 0.440 5.079 4.640 -0.000 0.000 0.249 312 D C -1.766 174.801 176.300 0.445 0.000 1.092 312 D CA -0.263 53.943 54.000 0.342 0.000 0.839 312 D CB 1.822 42.770 40.800 0.247 0.000 1.264 312 D HN 0.439 nan 8.370 nan 0.000 0.511 313 Y N 5.030 125.437 120.300 0.180 0.000 2.331 313 Y HA 0.446 4.995 4.550 -0.000 0.000 0.334 313 Y C -1.294 174.589 175.900 -0.028 0.000 0.960 313 Y CA -1.397 56.759 58.100 0.094 0.000 1.130 313 Y CB 0.718 39.226 38.460 0.079 0.000 1.164 313 Y HN 0.259 nan 8.280 nan 0.000 0.458 314 I N 8.416 128.818 120.570 -0.279 0.000 2.312 314 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 314 I C -0.183 175.543 176.117 -0.651 0.000 1.008 314 I CA -0.529 60.361 61.300 -0.684 0.000 1.226 314 I CB 1.128 38.397 38.000 -1.219 0.000 1.371 314 I HN 0.612 nan 8.210 nan 0.000 0.468 315 I N 6.141 126.402 120.570 -0.516 0.000 2.268 315 I HA 0.131 4.300 4.170 -0.000 0.000 0.290 315 I C 0.580 176.666 176.117 -0.051 0.000 1.125 315 I CA -0.431 60.680 61.300 -0.315 0.000 1.236 315 I CB -0.017 37.847 38.000 -0.227 0.000 1.469 315 I HN 0.445 nan 8.210 nan 0.000 0.512 316 N N 4.742 123.390 118.700 -0.085 0.000 2.440 316 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 316 N C 0.774 176.339 175.510 0.091 0.000 1.239 316 N CA 0.412 53.467 53.050 0.008 0.000 0.909 316 N CB 0.919 39.406 38.487 0.000 0.000 1.066 316 N HN 0.413 nan 8.380 nan 0.000 0.474 317 Q N 2.458 122.336 119.800 0.129 0.000 2.319 317 Q HA 0.195 4.534 4.340 -0.000 0.000 0.202 317 Q C 0.279 176.337 176.000 0.096 0.000 0.896 317 Q CA -0.182 55.706 55.803 0.140 0.000 0.942 317 Q CB 0.591 29.441 28.738 0.186 0.000 1.083 317 Q HN 0.581 nan 8.270 nan 0.000 0.510 318 I N 3.193 123.813 120.570 0.084 0.000 2.813 318 I HA -0.069 4.100 4.170 -0.000 0.000 0.287 318 I C 0.762 176.922 176.117 0.071 0.000 1.196 318 I CA 0.423 61.767 61.300 0.072 0.000 1.421 318 I CB 0.285 38.331 38.000 0.077 0.000 1.365 318 I HN 0.177 nan 8.210 nan 0.000 0.591 319 D N 3.150 123.590 120.400 0.066 0.000 2.198 319 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 319 D C 0.724 177.065 176.300 0.068 0.000 1.010 319 D CA -0.411 53.628 54.000 0.065 0.000 0.880 319 D CB 1.638 42.474 40.800 0.060 0.000 1.209 319 D HN 0.518 nan 8.370 nan 0.000 0.451 320 S N 1.642 117.382 115.700 0.067 0.000 2.461 320 S HA -0.223 4.247 4.470 -0.000 0.000 0.246 320 S C 0.600 175.255 174.600 0.091 0.000 1.007 320 S CA 0.981 59.225 58.200 0.074 0.000 0.976 320 S CB -0.228 63.011 63.200 0.065 0.000 0.763 320 S HN 0.529 nan 8.310 nan 0.000 0.508 321 D N 1.632 122.081 120.400 0.082 0.000 2.395 321 D HA 0.148 4.788 4.640 -0.000 0.000 0.226 321 D C 0.005 176.370 176.300 0.110 0.000 1.146 321 D CA -0.132 53.921 54.000 0.089 0.000 0.830 321 D CB -0.524 40.311 40.800 0.059 0.000 0.958 321 D HN 0.387 nan 8.370 nan 0.000 0.501 322 N N 2.039 120.807 118.700 0.113 0.000 2.440 322 N HA -0.093 4.647 4.740 -0.000 0.000 0.265 322 N C 1.170 176.780 175.510 0.166 0.000 1.239 322 N CA 0.033 53.146 53.050 0.105 0.000 0.909 322 N CB 0.801 39.330 38.487 0.071 0.000 1.066 322 N HN -0.178 nan 8.380 nan 0.000 0.474 323 K N 3.824 124.318 120.400 0.157 0.000 2.218 323 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 323 K C 1.462 178.218 176.600 0.259 0.000 1.046 323 K CA 1.041 57.466 56.287 0.231 0.000 0.933 323 K CB -0.031 32.551 32.500 0.137 0.000 0.728 323 K HN 0.631 nan 8.250 nan 0.000 0.454 324 L N -0.953 120.308 121.223 0.063 0.000 2.477 324 L HA 0.082 4.422 4.340 -0.000 0.000 0.220 324 L C 1.193 177.841 176.870 -0.370 0.000 1.106 324 L CA 0.579 55.363 54.840 -0.093 0.000 0.851 324 L CB -0.028 41.990 42.059 -0.068 0.000 0.994 324 L HN 0.400 nan 8.230 nan 0.000 0.462 325 G N -0.062 108.537 108.800 -0.335 0.000 2.163 325 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.213 325 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.213 325 G C 0.239 175.022 174.900 -0.194 0.000 0.991 325 G CA -0.125 44.697 45.100 -0.463 0.000 0.653 325 G HN 0.033 nan 8.290 nan 0.000 0.518 326 V N 1.534 121.385 119.914 -0.106 0.000 2.617 326 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 326 V C 1.720 177.807 176.094 -0.013 0.000 1.040 326 V CA 0.648 62.918 62.300 -0.049 0.000 1.149 326 V CB 0.815 32.630 31.823 -0.012 0.000 0.914 326 V HN 0.855 nan 8.190 nan 0.000 0.487 327 G N 3.568 112.363 108.800 -0.008 0.000 2.491 327 G HA2 0.280 4.240 3.960 -0.000 0.000 0.238 327 G HA3 0.280 4.240 3.960 -0.000 0.000 0.238 327 G C 0.867 175.800 174.900 0.054 0.000 1.277 327 G CA 0.240 45.352 45.100 0.020 0.000 0.851 327 G HN 1.049 nan 8.290 nan 0.000 0.573 328 S N 0.205 115.940 115.700 0.059 0.000 2.540 328 S HA 0.144 4.613 4.470 -0.000 0.000 0.222 328 S C 0.228 174.869 174.600 0.067 0.000 1.008 328 S CA -0.345 57.896 58.200 0.068 0.000 0.939 328 S CB 0.403 63.642 63.200 0.065 0.000 0.865 328 S HN 0.469 nan 8.310 nan 0.000 0.499 329 D N 2.822 123.263 120.400 0.068 0.000 2.344 329 D HA 0.377 5.016 4.640 -0.000 0.000 0.244 329 D C -0.419 175.923 176.300 0.069 0.000 1.134 329 D CA -0.017 54.026 54.000 0.071 0.000 0.930 329 D CB 0.605 41.450 40.800 0.075 0.000 1.175 329 D HN 0.162 nan 8.370 nan 0.000 0.437 330 D N -0.315 120.131 120.400 0.076 0.000 2.358 330 D HA 0.402 5.041 4.640 -0.000 0.000 0.244 330 D C -0.217 176.143 176.300 0.101 0.000 1.163 330 D CA 0.275 54.315 54.000 0.066 0.000 0.945 330 D CB 0.773 41.677 40.800 0.174 0.000 1.152 330 D HN 0.062 nan 8.370 nan 0.000 0.451 331 T N -0.183 114.416 114.554 0.074 0.000 2.993 331 T HA 0.472 4.822 4.350 -0.000 0.000 0.312 331 T C -0.949 173.883 174.700 0.220 0.000 1.115 331 T CA -0.615 61.549 62.100 0.106 0.000 1.027 331 T CB 1.529 70.376 68.868 -0.034 0.000 1.116 331 T HN 0.009 nan 8.240 nan 0.000 0.464 332 V N 2.043 122.152 119.914 0.324 0.000 2.487 332 V HA 0.850 4.969 4.120 -0.000 0.000 0.298 332 V C -0.197 176.187 176.094 0.482 0.000 1.028 332 V CA -0.833 61.699 62.300 0.386 0.000 0.860 332 V CB 1.596 33.541 31.823 0.202 0.000 0.991 332 V HN 1.115 nan 8.190 nan 0.000 0.427 333 A N 4.623 127.717 122.820 0.457 0.000 2.318 333 A HA 0.914 5.233 4.320 -0.000 0.000 0.324 333 A C -0.904 176.918 177.584 0.397 0.000 1.170 333 A CA -0.546 51.746 52.037 0.425 0.000 0.810 333 A CB 1.595 20.688 19.000 0.155 0.000 1.198 333 A HN 0.677 nan 8.150 nan 0.000 0.484 334 V N 1.271 121.409 119.914 0.374 0.000 2.656 334 V HA 0.878 4.998 4.120 -0.000 0.000 0.307 334 V C 0.506 176.573 176.094 -0.046 0.000 1.051 334 V CA 0.106 62.510 62.300 0.173 0.000 0.893 334 V CB 1.964 33.959 31.823 0.287 0.000 0.999 334 V HN 1.385 nan 8.190 nan 0.000 0.426 335 G N 2.794 111.320 108.800 -0.457 0.000 2.704 335 G HA2 0.729 4.689 3.960 -0.000 0.000 0.293 335 G HA3 0.729 4.689 3.960 -0.000 0.000 0.293 335 G C -1.988 172.631 174.900 -0.469 0.000 1.421 335 G CA -0.546 44.240 45.100 -0.523 0.000 0.870 335 G HN 0.800 nan 8.290 nan 0.000 0.492 336 I N 1.213 121.661 120.570 -0.204 0.000 2.468 336 I HA 0.644 4.813 4.170 -0.000 0.000 0.285 336 I C -1.235 174.880 176.117 -0.003 0.000 1.039 336 I CA -0.864 60.395 61.300 -0.068 0.000 1.074 336 I CB 1.775 39.764 38.000 -0.018 0.000 1.228 336 I HN 0.270 nan 8.210 nan 0.000 0.436 337 V N 8.001 127.957 119.914 0.070 0.000 2.417 337 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 337 V C -0.953 175.235 176.094 0.157 0.000 1.024 337 V CA -0.613 61.752 62.300 0.108 0.000 0.861 337 V CB 1.418 33.331 31.823 0.151 0.000 0.985 337 V HN 0.634 nan 8.190 nan 0.000 0.436 338 Y N 5.353 125.693 120.300 0.066 0.000 2.377 338 Y HA 0.730 5.280 4.550 -0.000 0.000 0.339 338 Y C -0.136 175.850 175.900 0.144 0.000 1.011 338 Y CA -0.433 57.727 58.100 0.099 0.000 1.093 338 Y CB 1.641 40.146 38.460 0.076 0.000 1.201 338 Y HN 0.773 nan 8.280 nan 0.000 0.455 339 Q N 5.433 124.752 119.800 -0.802 0.000 2.482 339 Q HA 0.638 4.977 4.340 -0.000 0.000 0.286 339 Q C -1.932 173.849 176.000 -0.365 0.000 1.007 339 Q CA -0.950 54.612 55.803 -0.401 0.000 0.801 339 Q CB 2.770 31.412 28.738 -0.160 0.000 1.455 339 Q HN 0.659 nan 8.270 nan 0.000 0.398 340 F N 0.000 119.837 119.950 -0.189 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.967 58.000 -0.056 0.000 1.383 340 F CB 0.000 39.033 39.000 0.055 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574