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 1opf_1_F 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 0.000 177.720 177.584 0.227 0.000 1.274 1 A CA 0.000 52.198 52.037 0.268 0.000 0.836 1 A CB 0.000 19.273 19.000 0.456 0.000 0.831 2 E N 2.801 123.101 120.200 0.166 0.000 1.893 2 E HA 0.346 4.696 4.350 -0.000 0.000 0.269 2 E C 0.830 177.528 176.600 0.163 0.000 1.129 2 E CA -0.299 56.194 56.400 0.154 0.000 0.904 2 E CB -0.044 29.721 29.700 0.108 0.000 1.077 2 E HN 0.639 nan 8.360 nan 0.000 0.407 3 I N 2.189 122.877 120.570 0.198 0.000 3.251 3 I HA 0.149 4.319 4.170 -0.000 0.000 0.277 3 I C -0.218 176.044 176.117 0.243 0.000 1.268 3 I CA 0.108 61.522 61.300 0.190 0.000 1.449 3 I CB -0.012 38.098 38.000 0.183 0.000 1.083 3 I HN 0.322 nan 8.210 nan 0.000 0.464 4 Y N 1.703 122.040 120.300 0.061 0.000 2.474 4 Y HA 0.503 5.053 4.550 -0.000 0.000 0.326 4 Y C -1.834 174.091 175.900 0.043 0.000 1.160 4 Y CA -1.449 56.676 58.100 0.042 0.000 1.056 4 Y CB 1.245 39.722 38.460 0.029 0.000 1.330 4 Y HN 0.070 nan 8.280 nan 0.000 0.447 5 N N 5.452 123.979 118.700 -0.289 0.000 2.732 5 N HA 0.291 5.031 4.740 -0.000 0.000 0.247 5 N C -2.138 173.137 175.510 -0.392 0.000 1.305 5 N CA -0.388 52.544 53.050 -0.196 0.000 0.762 5 N CB 0.648 39.101 38.487 -0.058 0.000 1.361 5 N HN 0.567 nan 8.380 nan 0.000 0.545 6 K N 1.279 121.364 120.400 -0.525 0.000 2.477 6 K HA 0.322 4.642 4.320 -0.000 0.000 0.255 6 K C -0.534 176.018 176.600 -0.080 0.000 0.952 6 K CA -0.455 55.618 56.287 -0.356 0.000 0.826 6 K CB 1.235 33.412 32.500 -0.539 0.000 1.331 6 K HN 0.417 nan 8.250 nan 0.000 0.437 7 D N 0.807 121.189 120.400 -0.030 0.000 2.737 7 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 7 D C 0.316 176.650 176.300 0.056 0.000 1.155 7 D CA 1.606 55.624 54.000 0.030 0.000 0.667 7 D CB -1.025 39.811 40.800 0.061 0.000 1.060 7 D HN 0.963 nan 8.370 nan 0.000 0.427 8 G N 0.648 109.474 108.800 0.043 0.000 2.367 8 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.295 8 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.295 8 G C -0.304 174.658 174.900 0.103 0.000 1.019 8 G CA 0.218 45.356 45.100 0.063 0.000 1.224 8 G HN 0.653 nan 8.290 nan 0.000 0.510 9 N N -0.239 118.544 118.700 0.139 0.000 3.049 9 N HA 0.277 5.017 4.740 -0.000 0.000 0.241 9 N C -0.428 175.242 175.510 0.267 0.000 1.323 9 N CA -0.528 52.639 53.050 0.195 0.000 0.824 9 N CB 0.608 39.230 38.487 0.225 0.000 1.557 9 N HN 0.686 nan 8.380 nan 0.000 0.612 10 K N 0.997 121.519 120.400 0.203 0.000 2.185 10 K HA 0.689 5.009 4.320 -0.000 0.000 0.269 10 K C -0.925 175.806 176.600 0.219 0.000 0.987 10 K CA -0.836 55.584 56.287 0.222 0.000 0.865 10 K CB 1.964 34.546 32.500 0.137 0.000 1.090 10 K HN 0.013 nan 8.250 nan 0.000 0.450 11 V N 2.612 122.675 119.914 0.249 0.000 2.384 11 V HA 0.124 4.244 4.120 -0.000 0.000 0.287 11 V C -0.853 175.367 176.094 0.210 0.000 1.020 11 V CA -0.659 61.749 62.300 0.180 0.000 0.850 11 V CB 1.370 33.224 31.823 0.051 0.000 0.987 11 V HN 0.849 nan 8.190 nan 0.000 0.436 12 D N 4.845 125.389 120.400 0.240 0.000 2.454 12 D HA 0.295 4.935 4.640 -0.000 0.000 0.225 12 D C -0.637 175.901 176.300 0.397 0.000 1.081 12 D CA -0.228 53.925 54.000 0.254 0.000 0.864 12 D CB 1.441 42.338 40.800 0.161 0.000 1.040 12 D HN 0.476 nan 8.370 nan 0.000 0.517 13 L N 5.835 127.287 121.223 0.382 0.000 2.257 13 L HA 0.401 4.740 4.340 -0.000 0.000 0.290 13 L C -1.207 175.910 176.870 0.412 0.000 1.044 13 L CA -0.558 54.538 54.840 0.427 0.000 0.810 13 L CB 0.142 42.414 42.059 0.356 0.000 1.193 13 L HN 0.293 nan 8.230 nan 0.000 0.425 14 Y N 3.249 123.528 120.300 -0.034 0.000 2.665 14 Y HA 1.026 5.576 4.550 -0.000 0.000 0.336 14 Y C -0.090 175.338 175.900 -0.786 0.000 1.085 14 Y CA -0.953 56.791 58.100 -0.592 0.000 1.096 14 Y CB 1.293 39.545 38.460 -0.348 0.000 1.301 14 Y HN 0.612 nan 8.280 nan 0.000 0.493 15 G N 0.425 108.491 108.800 -1.223 0.000 2.554 15 G HA2 0.639 4.599 3.960 -0.000 0.000 0.306 15 G HA3 0.639 4.599 3.960 -0.000 0.000 0.306 15 G C -2.046 172.719 174.900 -0.224 0.000 1.320 15 G CA -1.349 43.425 45.100 -0.544 0.000 0.800 15 G HN 0.592 nan 8.290 nan 0.000 0.481 16 K N -1.341 119.073 120.400 0.025 0.000 2.555 16 K HA 0.711 5.031 4.320 -0.000 0.000 0.279 16 K C -1.574 175.083 176.600 0.095 0.000 0.986 16 K CA -0.761 55.559 56.287 0.056 0.000 0.880 16 K CB 2.716 35.220 32.500 0.006 0.000 1.474 16 K HN 1.125 nan 8.250 nan 0.000 0.433 17 A N 1.480 124.339 122.820 0.065 0.000 2.679 17 A HA 0.407 4.727 4.320 -0.000 0.000 0.288 17 A C -1.237 176.300 177.584 -0.077 0.000 1.160 17 A CA -0.552 51.499 52.037 0.023 0.000 0.763 17 A CB 0.648 19.725 19.000 0.129 0.000 1.270 17 A HN 0.222 nan 8.150 nan 0.000 0.417 18 V N 2.156 121.893 119.914 -0.295 0.000 2.318 18 V HA 0.546 4.666 4.120 -0.000 0.000 0.271 18 V C 1.051 177.014 176.094 -0.218 0.000 1.030 18 V CA -0.025 62.075 62.300 -0.333 0.000 0.844 18 V CB 1.252 32.648 31.823 -0.712 0.000 1.015 18 V HN 0.975 nan 8.190 nan 0.000 0.460 19 G N 5.062 113.798 108.800 -0.107 0.000 2.360 19 G HA2 0.501 4.461 3.960 -0.000 0.000 0.279 19 G HA3 0.501 4.461 3.960 -0.000 0.000 0.279 19 G C -0.959 173.917 174.900 -0.040 0.000 1.189 19 G CA -0.025 45.043 45.100 -0.054 0.000 0.941 19 G HN 0.499 nan 8.290 nan 0.000 0.445 20 L N 1.996 123.224 121.223 0.008 0.000 2.393 20 L HA 0.817 5.157 4.340 -0.000 0.000 0.260 20 L C -1.038 175.895 176.870 0.105 0.000 1.002 20 L CA -1.248 53.632 54.840 0.067 0.000 0.818 20 L CB 2.477 44.607 42.059 0.119 0.000 1.369 20 L HN 0.678 nan 8.230 nan 0.000 0.412 21 H N 1.888 120.991 119.070 0.055 0.000 3.026 21 H HA 0.567 5.123 4.556 0.001 0.000 0.352 21 H C -1.708 173.665 175.328 0.075 0.000 1.090 21 H CA -0.437 55.571 56.048 -0.067 0.000 1.268 21 H CB 1.092 30.744 29.762 -0.182 0.000 1.816 21 H HN 0.465 nan 8.280 nan 0.000 0.518 22 Y N 3.427 123.487 120.300 -0.400 0.000 2.376 22 Y HA 0.423 4.973 4.550 -0.000 0.000 0.325 22 Y C -0.657 175.026 175.900 -0.362 0.000 1.199 22 Y CA -1.085 56.913 58.100 -0.170 0.000 1.206 22 Y CB 0.822 39.246 38.460 -0.061 0.000 1.229 22 Y HN 0.473 nan 8.280 nan 0.000 0.480 23 F N 0.387 120.517 119.950 0.300 0.000 2.536 23 F HA 0.587 5.114 4.527 0.000 0.000 0.322 23 F C -0.228 175.630 175.800 0.096 0.000 1.144 23 F CA -0.484 57.641 58.000 0.209 0.000 0.924 23 F CB 2.055 41.168 39.000 0.189 0.000 1.181 23 F HN 0.222 nan 8.300 nan 0.000 0.438 24 S N 1.453 117.289 115.700 0.228 0.000 2.556 24 S HA 0.419 4.889 4.470 -0.000 0.000 0.271 24 S C -1.166 173.501 174.600 0.112 0.000 1.135 24 S CA -1.326 56.944 58.200 0.115 0.000 0.858 24 S CB 2.279 65.518 63.200 0.064 0.000 1.114 24 S HN 0.581 nan 8.310 nan 0.000 0.468 25 K N 0.990 121.437 120.400 0.078 0.000 2.382 25 K HA 0.531 4.851 4.320 -0.000 0.000 0.275 25 K C 0.872 177.509 176.600 0.062 0.000 1.009 25 K CA 0.344 56.675 56.287 0.074 0.000 0.970 25 K CB -0.195 32.341 32.500 0.060 0.000 0.934 25 K HN 0.939 nan 8.250 nan 0.000 0.479 26 G N 2.983 111.821 108.800 0.063 0.000 2.547 26 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.271 26 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.271 26 G C 0.388 175.316 174.900 0.048 0.000 1.209 26 G CA 0.314 45.444 45.100 0.050 0.000 0.959 26 G HN 0.969 nan 8.290 nan 0.000 0.563 27 N N 2.358 121.077 118.700 0.032 0.000 2.398 27 N HA 0.262 5.002 4.740 -0.000 0.000 0.188 27 N C 1.767 177.287 175.510 0.016 0.000 1.122 27 N CA 1.563 54.625 53.050 0.021 0.000 0.866 27 N CB -0.138 38.355 38.487 0.010 0.000 0.970 27 N HN 2.451 nan 8.380 nan 0.000 0.462 28 G N 1.025 109.840 108.800 0.024 0.000 2.203 28 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 28 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 28 G C 0.571 175.471 174.900 0.001 0.000 1.012 28 G CA 0.567 45.679 45.100 0.020 0.000 0.749 28 G HN 0.526 nan 8.290 nan 0.000 0.512 29 E N -0.857 119.341 120.200 -0.005 0.000 2.409 29 E HA -0.050 4.300 4.350 -0.000 0.000 0.198 29 E C 1.889 178.476 176.600 -0.023 0.000 1.024 29 E CA 0.783 57.171 56.400 -0.020 0.000 0.861 29 E CB 0.009 29.697 29.700 -0.020 0.000 0.788 29 E HN 0.542 nan 8.360 nan 0.000 0.521 30 N N 0.110 118.806 118.700 -0.007 0.000 2.203 30 N HA -0.026 4.714 4.740 -0.000 0.000 0.207 30 N C -0.510 174.999 175.510 -0.002 0.000 1.130 30 N CA -0.167 52.882 53.050 -0.003 0.000 0.861 30 N CB 0.632 39.129 38.487 0.016 0.000 1.005 30 N HN -0.020 nan 8.380 nan 0.000 0.507 31 S N -1.479 114.215 115.700 -0.010 0.000 2.687 31 S HA 0.121 4.591 4.470 -0.000 0.000 0.283 31 S C 1.048 175.629 174.600 -0.032 0.000 1.170 31 S CA -0.754 57.437 58.200 -0.014 0.000 1.008 31 S CB 0.909 64.102 63.200 -0.013 0.000 1.026 31 S HN 0.257 nan 8.310 nan 0.000 0.541 32 Y N 2.401 122.584 120.300 -0.195 0.000 2.049 32 Y HA 0.030 4.580 4.550 -0.000 0.000 0.277 32 Y C 2.103 177.856 175.900 -0.246 0.000 1.143 32 Y CA 2.361 60.304 58.100 -0.262 0.000 1.115 32 Y CB -0.945 37.240 38.460 -0.459 0.000 0.975 32 Y HN 0.785 nan 8.280 nan 0.000 0.487 33 G N -1.203 107.440 108.800 -0.262 0.000 3.020 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.217 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.217 33 G C 0.379 175.353 174.900 0.124 0.000 1.144 33 G CA 0.394 45.385 45.100 -0.181 0.000 0.760 33 G HN 0.969 nan 8.290 nan 0.000 0.548 34 G N -0.368 108.475 108.800 0.072 0.000 2.566 34 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.599 34 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.599 34 G C -1.215 173.785 174.900 0.166 0.000 1.292 34 G CA -0.199 44.963 45.100 0.103 0.000 0.922 34 G HN 0.620 nan 8.290 nan 0.000 0.514 35 N N 0.233 118.973 118.700 0.066 0.000 2.264 35 N HA 0.685 5.425 4.740 -0.000 0.000 0.288 35 N C 0.101 175.529 175.510 -0.136 0.000 1.094 35 N CA 0.923 53.984 53.050 0.019 0.000 0.817 35 N CB 1.972 40.479 38.487 0.034 0.000 1.604 35 N HN 2.479 nan 8.380 nan 0.000 0.473 36 G N 1.709 110.296 108.800 -0.356 0.000 2.331 36 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.402 36 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.402 36 G C -1.614 172.705 174.900 -0.968 0.000 1.275 36 G CA -0.794 43.970 45.100 -0.560 0.000 1.003 36 G HN 0.641 nan 8.290 nan 0.000 0.500 37 D N -0.022 120.004 120.400 -0.624 0.000 2.389 37 D HA 0.522 5.162 4.640 -0.000 0.000 0.247 37 D C 1.215 177.310 176.300 -0.343 0.000 1.128 37 D CA -0.055 53.705 54.000 -0.399 0.000 0.884 37 D CB 0.543 41.267 40.800 -0.126 0.000 1.194 37 D HN 0.304 nan 8.370 nan 0.000 0.441 38 M N 2.235 121.664 119.600 -0.286 0.000 2.511 38 M HA 0.088 4.568 4.480 -0.000 0.000 0.387 38 M C -0.030 176.266 176.300 -0.007 0.000 1.112 38 M CA -0.317 54.822 55.300 -0.269 0.000 0.921 38 M CB -0.295 31.932 32.600 -0.621 0.000 1.501 38 M HN 0.236 nan 8.290 nan 0.000 0.538 39 T N 2.849 117.411 114.554 0.013 0.000 2.933 39 T HA 0.149 4.499 4.350 -0.000 0.000 0.306 39 T C -0.366 174.435 174.700 0.168 0.000 1.045 39 T CA 0.875 63.009 62.100 0.057 0.000 1.143 39 T CB -0.061 68.815 68.868 0.013 0.000 1.003 39 T HN 0.439 nan 8.240 nan 0.000 0.540 40 Y N -0.319 119.988 120.300 0.012 0.000 2.744 40 Y HA 0.785 5.335 4.550 0.000 0.000 0.330 40 Y C -0.846 175.096 175.900 0.071 0.000 1.263 40 Y CA -1.691 56.431 58.100 0.037 0.000 1.065 40 Y CB 0.741 39.210 38.460 0.014 0.000 1.306 40 Y HN 0.753 nan 8.280 nan 0.000 0.459 41 A N 1.138 124.121 122.820 0.271 0.000 2.564 41 A HA 0.984 5.304 4.320 -0.000 0.000 0.288 41 A C -1.411 176.370 177.584 0.329 0.000 1.164 41 A CA -1.170 50.965 52.037 0.165 0.000 0.712 41 A CB 2.022 21.096 19.000 0.124 0.000 1.303 41 A HN 0.667 nan 8.150 nan 0.000 0.418 42 R N -1.059 119.572 120.500 0.218 0.000 2.836 42 R HA 0.827 5.167 4.340 -0.000 0.000 0.269 42 R C -2.070 174.282 176.300 0.086 0.000 1.010 42 R CA -0.705 55.500 56.100 0.175 0.000 0.930 42 R CB 1.543 31.886 30.300 0.071 0.000 1.218 42 R HN 0.793 nan 8.270 nan 0.000 0.473 43 L N -0.765 120.452 121.223 -0.011 0.000 2.545 43 L HA 0.775 5.115 4.340 -0.000 0.000 0.258 43 L C -0.800 175.845 176.870 -0.375 0.000 0.942 43 L CA 0.054 54.848 54.840 -0.078 0.000 0.855 43 L CB 2.410 44.606 42.059 0.229 0.000 1.374 43 L HN 0.818 nan 8.230 nan 0.000 0.411 44 G N 2.080 110.576 108.800 -0.507 0.000 2.488 44 G HA2 0.647 4.607 3.960 -0.000 0.000 0.301 44 G HA3 0.647 4.607 3.960 -0.000 0.000 0.301 44 G C -2.079 172.768 174.900 -0.088 0.000 1.339 44 G CA -0.008 44.778 45.100 -0.522 0.000 0.803 44 G HN 1.129 nan 8.290 nan 0.000 0.482 45 F N -0.790 119.304 119.950 0.239 0.000 2.654 45 F HA 0.772 5.299 4.527 -0.000 0.000 0.314 45 F C -1.096 174.913 175.800 0.349 0.000 1.116 45 F CA -1.656 56.566 58.000 0.371 0.000 1.017 45 F CB 1.296 40.444 39.000 0.248 0.000 1.285 45 F HN 0.603 nan 8.300 nan 0.000 0.448 46 K N 2.413 123.147 120.400 0.556 0.000 2.376 46 K HA 0.844 5.164 4.320 -0.000 0.000 0.257 46 K C -0.508 176.312 176.600 0.367 0.000 0.939 46 K CA -1.035 55.471 56.287 0.366 0.000 0.809 46 K CB 2.357 34.973 32.500 0.193 0.000 1.121 46 K HN 1.021 nan 8.250 nan 0.000 0.425 47 G N 1.422 110.444 108.800 0.370 0.000 2.432 47 G HA2 0.474 4.434 3.960 -0.000 0.000 0.331 47 G HA3 0.474 4.434 3.960 -0.000 0.000 0.331 47 G C -1.455 173.604 174.900 0.266 0.000 1.170 47 G CA -0.532 44.732 45.100 0.272 0.000 0.943 47 G HN 0.678 nan 8.290 nan 0.000 0.483 48 E N -0.281 120.048 120.200 0.216 0.000 2.287 48 E HA 0.474 4.824 4.350 -0.000 0.000 0.274 48 E C -1.549 175.153 176.600 0.170 0.000 0.896 48 E CA -0.577 55.949 56.400 0.209 0.000 0.788 48 E CB 2.176 31.972 29.700 0.159 0.000 1.244 48 E HN 0.441 nan 8.360 nan 0.000 0.408 49 T N 3.113 117.771 114.554 0.172 0.000 2.876 49 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 49 T C -1.088 173.691 174.700 0.133 0.000 1.014 49 T CA -0.480 61.705 62.100 0.142 0.000 0.986 49 T CB 1.453 70.401 68.868 0.133 0.000 1.021 49 T HN 0.462 nan 8.240 nan 0.000 0.458 50 Q N 4.180 124.045 119.800 0.107 0.000 2.390 50 Q HA 0.393 4.733 4.340 -0.000 0.000 0.249 50 Q C 1.093 177.151 176.000 0.097 0.000 0.996 50 Q CA -0.271 55.590 55.803 0.097 0.000 0.899 50 Q CB 1.023 29.805 28.738 0.072 0.000 1.216 50 Q HN 0.704 nan 8.270 nan 0.000 0.465 51 I N 1.646 122.284 120.570 0.114 0.000 2.315 51 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 51 I C 0.711 176.884 176.117 0.095 0.000 1.117 51 I CA 1.007 62.371 61.300 0.107 0.000 1.404 51 I CB -0.210 37.865 38.000 0.125 0.000 1.071 51 I HN 0.716 nan 8.210 nan 0.000 0.419 52 N N -2.429 116.330 118.700 0.098 0.000 3.593 52 N HA 0.049 4.789 4.740 -0.000 0.000 0.357 52 N C -0.117 175.434 175.510 0.068 0.000 1.518 52 N CA -0.398 52.701 53.050 0.081 0.000 0.823 52 N CB 0.294 38.837 38.487 0.092 0.000 2.346 52 N HN -0.284 nan 8.380 nan 0.000 0.521 53 S N -0.784 114.948 115.700 0.053 0.000 2.634 53 S HA 0.244 4.714 4.470 -0.000 0.000 0.221 53 S C -0.533 174.059 174.600 -0.014 0.000 0.952 53 S CA -0.032 58.182 58.200 0.022 0.000 0.930 53 S CB -0.583 62.626 63.200 0.015 0.000 0.780 53 S HN 0.476 nan 8.310 nan 0.000 0.498 54 D N -0.402 119.994 120.400 -0.007 0.000 2.097 54 D HA 0.116 4.756 4.640 -0.000 0.000 0.325 54 D C -0.256 176.028 176.300 -0.027 0.000 1.087 54 D CA -0.205 53.699 54.000 -0.159 0.000 0.917 54 D CB 0.193 40.756 40.800 -0.394 0.000 1.784 54 D HN 0.181 nan 8.370 nan 0.000 0.532 55 L N 2.138 123.484 121.223 0.205 0.000 2.292 55 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 55 L C -0.650 176.338 176.870 0.196 0.000 1.065 55 L CA 0.585 55.615 54.840 0.316 0.000 0.806 55 L CB 1.299 43.564 42.059 0.343 0.000 1.175 55 L HN -0.197 nan 8.230 nan 0.000 0.431 56 T N 3.771 118.450 114.554 0.208 0.000 2.921 56 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 56 T C -0.132 174.748 174.700 0.301 0.000 1.013 56 T CA -0.526 61.689 62.100 0.192 0.000 0.990 56 T CB 1.562 70.498 68.868 0.114 0.000 1.023 56 T HN 0.794 nan 8.240 nan 0.000 0.447 57 G N 1.987 110.964 108.800 0.294 0.000 2.389 57 G HA2 0.693 4.653 3.960 -0.000 0.000 0.328 57 G HA3 0.693 4.653 3.960 -0.000 0.000 0.328 57 G C -1.485 173.683 174.900 0.447 0.000 1.133 57 G CA -0.617 44.689 45.100 0.344 0.000 0.891 57 G HN 0.669 nan 8.290 nan 0.000 0.485 58 Y N -1.139 119.263 120.300 0.170 0.000 2.581 58 Y HA 0.811 5.361 4.550 -0.000 0.000 0.337 58 Y C -0.132 175.898 175.900 0.217 0.000 1.108 58 Y CA -1.986 56.225 58.100 0.184 0.000 1.033 58 Y CB 1.184 39.754 38.460 0.184 0.000 1.318 58 Y HN 0.909 nan 8.280 nan 0.000 0.459 59 G N 1.076 110.007 108.800 0.218 0.000 2.696 59 G HA2 0.576 4.536 3.960 -0.000 0.000 0.295 59 G HA3 0.576 4.536 3.960 -0.000 0.000 0.295 59 G C -2.350 172.590 174.900 0.067 0.000 1.398 59 G CA -1.001 44.160 45.100 0.101 0.000 0.920 59 G HN 0.853 nan 8.290 nan 0.000 0.492 60 Q N -0.482 119.137 119.800 -0.302 0.000 2.391 60 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 60 Q C -2.347 173.293 176.000 -0.599 0.000 1.028 60 Q CA -0.941 54.585 55.803 -0.461 0.000 0.836 60 Q CB 2.984 31.404 28.738 -0.530 0.000 1.414 60 Q HN 0.656 nan 8.270 nan 0.000 0.397 61 W N 3.271 124.054 121.300 -0.861 0.000 3.211 61 W HA 0.509 5.169 4.660 0.000 0.000 0.335 61 W C -1.889 174.351 176.519 -0.465 0.000 1.113 61 W CA -0.223 56.701 57.345 -0.700 0.000 1.235 61 W CB 1.492 30.413 29.460 -0.899 0.000 1.365 61 W HN 0.661 nan 8.180 nan 0.000 0.476 62 E N 4.744 124.355 120.200 -0.982 0.000 2.272 62 E HA 0.389 4.739 4.350 -0.000 0.000 0.269 62 E C -2.260 173.706 176.600 -1.057 0.000 0.877 62 E CA -0.937 54.937 56.400 -0.876 0.000 0.755 62 E CB 2.266 31.742 29.700 -0.373 0.000 1.192 62 E HN 0.488 nan 8.360 nan 0.000 0.422 63 Y N 2.878 122.525 120.300 -1.089 0.000 2.457 63 Y HA 0.348 4.898 4.550 -0.000 0.000 0.343 63 Y C -1.133 174.477 175.900 -0.482 0.000 0.994 63 Y CA -0.903 56.692 58.100 -0.842 0.000 1.031 63 Y CB 1.655 39.537 38.460 -0.963 0.000 1.246 63 Y HN 0.617 nan 8.280 nan 0.000 0.449 64 N N 4.274 122.566 118.700 -0.680 0.000 2.426 64 N HA 0.400 5.140 4.740 -0.000 0.000 0.275 64 N C -1.983 173.349 175.510 -0.298 0.000 1.019 64 N CA -0.217 52.634 53.050 -0.331 0.000 0.941 64 N CB 0.517 38.775 38.487 -0.381 0.000 1.123 64 N HN 0.402 nan 8.380 nan 0.000 0.486 65 F N 1.991 122.013 119.950 0.120 0.000 2.402 65 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 65 F C 0.304 176.178 175.800 0.123 0.000 1.123 65 F CA -0.834 57.272 58.000 0.176 0.000 1.021 65 F CB 1.551 40.671 39.000 0.201 0.000 1.160 65 F HN 0.270 nan 8.300 nan 0.000 0.451 66 Q N 1.845 121.771 119.800 0.210 0.000 2.314 66 Q HA 0.253 4.593 4.340 -0.000 0.000 0.258 66 Q C 0.914 177.003 176.000 0.147 0.000 0.954 66 Q CA 0.117 56.004 55.803 0.140 0.000 0.890 66 Q CB 1.668 30.426 28.738 0.034 0.000 1.210 66 Q HN 0.972 nan 8.270 nan 0.000 0.410 67 G N 2.131 111.009 108.800 0.130 0.000 3.044 67 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.223 67 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.223 67 G C 0.597 175.521 174.900 0.041 0.000 1.123 67 G CA -0.174 44.976 45.100 0.084 0.000 0.765 67 G HN 0.595 nan 8.290 nan 0.000 0.546 68 N N 0.926 119.639 118.700 0.022 0.000 2.362 68 N HA 0.067 4.807 4.740 -0.000 0.000 0.204 68 N C -0.134 175.365 175.510 -0.018 0.000 1.166 68 N CA -0.363 52.677 53.050 -0.016 0.000 0.831 68 N CB -0.147 38.303 38.487 -0.062 0.000 1.008 68 N HN 0.019 nan 8.380 nan 0.000 0.472 69 N N 0.032 118.734 118.700 0.002 0.000 2.485 69 N HA 0.241 4.981 4.740 -0.000 0.000 0.280 69 N C -0.047 175.466 175.510 0.005 0.000 1.205 69 N CA -0.457 52.593 53.050 -0.000 0.000 0.959 69 N CB 1.512 40.005 38.487 0.011 0.000 1.206 69 N HN 0.308 nan 8.380 nan 0.000 0.545 70 S N -0.927 114.774 115.700 0.002 0.000 2.707 70 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 70 S C 0.427 175.032 174.600 0.010 0.000 1.179 70 S CA -0.497 57.705 58.200 0.003 0.000 0.992 70 S CB 0.951 64.151 63.200 -0.001 0.000 1.030 70 S HN 0.483 nan 8.310 nan 0.000 0.554 71 E N 0.243 120.448 120.200 0.009 0.000 2.403 71 E HA 0.188 4.538 4.350 -0.000 0.000 0.187 71 E C 1.070 177.676 176.600 0.009 0.000 1.073 71 E CA -0.103 56.304 56.400 0.012 0.000 0.888 71 E CB -0.146 29.560 29.700 0.009 0.000 1.035 71 E HN 0.712 nan 8.360 nan 0.000 0.471 72 G N 0.753 109.557 108.800 0.006 0.000 2.783 72 G HA2 0.224 4.184 3.960 -0.000 0.000 0.182 72 G HA3 0.224 4.184 3.960 -0.000 0.000 0.182 72 G C 1.060 175.963 174.900 0.004 0.000 1.516 72 G CA 0.249 45.351 45.100 0.003 0.000 1.079 72 G HN 0.189 nan 8.290 nan 0.000 0.573 73 A N 0.158 122.979 122.820 0.001 0.000 1.969 73 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 73 A C 1.869 179.453 177.584 -0.001 0.000 1.169 73 A CA 2.127 54.164 52.037 -0.000 0.000 0.635 73 A CB -0.486 18.512 19.000 -0.004 0.000 0.810 73 A HN 0.592 nan 8.150 nan 0.000 0.445 74 D N 0.186 120.584 120.400 -0.003 0.000 2.363 74 D HA 0.122 4.762 4.640 -0.000 0.000 0.226 74 D C 1.616 177.917 176.300 0.002 0.000 1.020 74 D CA 0.841 54.837 54.000 -0.007 0.000 0.892 74 D CB -0.428 40.364 40.800 -0.014 0.000 0.900 74 D HN 0.352 nan 8.370 nan 0.000 0.531 75 A N 1.511 124.338 122.820 0.013 0.000 1.923 75 A HA -0.312 4.008 4.320 -0.000 0.000 0.222 75 A C 2.167 179.776 177.584 0.042 0.000 1.258 75 A CA 1.968 54.023 52.037 0.029 0.000 0.670 75 A CB -0.589 18.432 19.000 0.035 0.000 0.834 75 A HN 0.213 nan 8.150 nan 0.000 0.470 76 Q N -0.215 119.606 119.800 0.034 0.000 2.451 76 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 76 Q C 0.153 176.154 176.000 0.001 0.000 0.947 76 Q CA 0.568 56.393 55.803 0.036 0.000 0.937 76 Q CB -0.792 27.965 28.738 0.031 0.000 1.025 76 Q HN 0.594 nan 8.270 nan 0.000 0.511 77 T N 1.380 115.927 114.554 -0.012 0.000 2.708 77 T HA 0.223 4.573 4.350 -0.000 0.000 0.271 77 T C 1.164 175.830 174.700 -0.057 0.000 0.985 77 T CA 1.067 63.144 62.100 -0.039 0.000 1.229 77 T CB 0.014 68.858 68.868 -0.040 0.000 0.934 77 T HN 0.587 nan 8.240 nan 0.000 0.522 78 G N 4.020 112.767 108.800 -0.089 0.000 2.278 78 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.210 78 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.210 78 G C 0.126 174.918 174.900 -0.181 0.000 1.000 78 G CA -0.779 44.244 45.100 -0.129 0.000 0.635 78 G HN 0.608 nan 8.290 nan 0.000 0.495 79 N N 2.014 120.626 118.700 -0.148 0.000 2.492 79 N HA 0.521 5.261 4.740 -0.000 0.000 0.262 79 N C 0.273 175.525 175.510 -0.431 0.000 1.202 79 N CA 0.891 53.785 53.050 -0.260 0.000 0.926 79 N CB 0.860 39.327 38.487 -0.033 0.000 1.078 79 N HN 0.916 nan 8.380 nan 0.000 0.454 80 K N -1.455 118.420 120.400 -0.875 0.000 2.607 80 K HA 0.445 4.765 4.320 -0.000 0.000 0.287 80 K C -1.391 174.506 176.600 -1.173 0.000 0.996 80 K CA -0.936 54.893 56.287 -0.763 0.000 0.876 80 K CB 0.648 32.867 32.500 -0.468 0.000 1.496 80 K HN 0.136 nan 8.250 nan 0.000 0.415 81 T N 1.572 115.749 114.554 -0.629 0.000 2.744 81 T HA 0.271 4.621 4.350 -0.000 0.000 0.291 81 T C 0.646 175.103 174.700 -0.405 0.000 0.957 81 T CA -0.600 61.237 62.100 -0.440 0.000 1.002 81 T CB 1.105 69.945 68.868 -0.046 0.000 0.919 81 T HN 0.519 nan 8.240 nan 0.000 0.468 82 R N 2.045 122.274 120.500 -0.452 0.000 2.140 82 R HA 0.357 4.697 4.340 -0.000 0.000 0.213 82 R C 0.098 176.228 176.300 -0.283 0.000 1.059 82 R CA 0.645 56.531 56.100 -0.357 0.000 1.000 82 R CB 0.257 30.361 30.300 -0.328 0.000 0.910 82 R HN 0.458 nan 8.270 nan 0.000 0.455 83 L N -1.072 119.982 121.223 -0.281 0.000 2.466 83 L HA 0.629 4.968 4.340 -0.000 0.000 0.258 83 L C -1.672 175.068 176.870 -0.218 0.000 0.973 83 L CA -1.028 53.711 54.840 -0.169 0.000 0.826 83 L CB 2.543 44.549 42.059 -0.090 0.000 1.372 83 L HN -0.074 nan 8.230 nan 0.000 0.409 84 A N 2.906 125.642 122.820 -0.140 0.000 2.538 84 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 84 A C -1.316 176.227 177.584 -0.068 0.000 1.065 84 A CA -0.383 51.573 52.037 -0.136 0.000 0.936 84 A CB 0.376 19.413 19.000 0.063 0.000 1.481 84 A HN 0.615 nan 8.150 nan 0.000 0.394 85 F N -0.413 119.518 119.950 -0.032 0.000 2.923 85 F HA 0.982 5.509 4.527 -0.000 0.000 0.323 85 F C -0.268 175.488 175.800 -0.074 0.000 1.189 85 F CA -1.030 56.924 58.000 -0.076 0.000 0.930 85 F CB 0.943 39.876 39.000 -0.112 0.000 1.414 85 F HN 1.260 nan 8.300 nan 0.000 0.496 86 A N -0.243 122.736 122.820 0.265 0.000 2.604 86 A HA 0.932 5.252 4.320 -0.000 0.000 0.295 86 A C -0.769 176.720 177.584 -0.159 0.000 1.067 86 A CA -0.160 51.888 52.037 0.019 0.000 0.683 86 A CB 1.278 20.310 19.000 0.053 0.000 1.281 86 A HN 2.147 nan 8.150 nan 0.000 0.407 87 G N -0.698 107.802 108.800 -0.501 0.000 2.554 87 G HA2 0.624 4.584 3.960 -0.000 0.000 0.306 87 G HA3 0.624 4.584 3.960 -0.000 0.000 0.306 87 G C -2.064 172.821 174.900 -0.024 0.000 1.320 87 G CA -0.582 44.316 45.100 -0.338 0.000 0.800 87 G HN 0.994 nan 8.290 nan 0.000 0.481 88 L N 0.607 122.095 121.223 0.442 0.000 2.438 88 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 88 L C -0.348 176.850 176.870 0.547 0.000 0.972 88 L CA -0.928 54.219 54.840 0.511 0.000 0.831 88 L CB 2.484 44.738 42.059 0.325 0.000 1.273 88 L HN 0.785 nan 8.230 nan 0.000 0.405 89 K N 2.276 122.917 120.400 0.402 0.000 2.182 89 K HA 0.569 4.889 4.320 -0.000 0.000 0.262 89 K C -1.699 175.053 176.600 0.253 0.000 0.957 89 K CA -0.679 55.728 56.287 0.200 0.000 0.842 89 K CB 2.292 34.749 32.500 -0.072 0.000 1.099 89 K HN 0.466 nan 8.250 nan 0.000 0.438 90 Y N 2.962 123.313 120.300 0.085 0.000 2.331 90 Y HA 0.395 4.945 4.550 -0.000 0.000 0.326 90 Y C 0.416 176.353 175.900 0.061 0.000 1.020 90 Y CA 0.359 58.507 58.100 0.080 0.000 1.136 90 Y CB 1.355 39.877 38.460 0.104 0.000 1.157 90 Y HN 1.121 nan 8.280 nan 0.000 0.444 91 A N 3.785 126.267 122.820 -0.564 0.000 5.172 91 A HA -0.376 3.944 4.320 -0.000 0.000 0.351 91 A C 1.157 178.636 177.584 -0.175 0.000 1.659 91 A CA 2.565 54.325 52.037 -0.462 0.000 0.696 91 A CB -1.638 16.919 19.000 -0.739 0.000 1.492 91 A HN 0.804 nan 8.150 nan 0.000 0.407 92 D N -1.521 118.830 120.400 -0.082 0.000 2.500 92 D HA 0.310 4.950 4.640 -0.000 0.000 0.218 92 D C 1.680 178.037 176.300 0.096 0.000 1.140 92 D CA 0.756 54.767 54.000 0.019 0.000 0.830 92 D CB 0.343 41.184 40.800 0.070 0.000 1.055 92 D HN 0.260 nan 8.370 nan 0.000 0.512 93 V N 0.916 120.945 119.914 0.191 0.000 2.332 93 V HA 0.040 4.160 4.120 -0.000 0.000 0.248 93 V C 1.493 177.684 176.094 0.162 0.000 1.055 93 V CA 1.698 64.186 62.300 0.313 0.000 1.038 93 V CB -0.643 31.443 31.823 0.439 0.000 0.651 93 V HN 0.406 nan 8.190 nan 0.000 0.450 94 G N -0.501 108.349 108.800 0.084 0.000 2.343 94 G HA2 0.161 4.121 3.960 -0.000 0.000 0.465 94 G HA3 0.161 4.121 3.960 -0.000 0.000 0.465 94 G C -0.483 174.437 174.900 0.033 0.000 1.282 94 G CA -0.269 44.760 45.100 -0.119 0.000 0.996 94 G HN 0.837 nan 8.290 nan 0.000 0.521 95 S N -1.255 114.397 115.700 -0.080 0.000 2.638 95 S HA 0.879 5.349 4.470 -0.000 0.000 0.298 95 S C -0.889 173.884 174.600 0.289 0.000 1.111 95 S CA -0.473 57.802 58.200 0.125 0.000 1.027 95 S CB 2.275 65.495 63.200 0.033 0.000 1.064 95 S HN 1.951 nan 8.310 nan 0.000 0.525 96 F N 1.453 121.553 119.950 0.249 0.000 2.607 96 F HA 0.555 5.082 4.527 0.000 0.000 0.322 96 F C -1.930 173.991 175.800 0.202 0.000 1.176 96 F CA -0.499 57.645 58.000 0.239 0.000 0.977 96 F CB 1.349 40.497 39.000 0.245 0.000 1.242 96 F HN 0.923 nan 8.300 nan 0.000 0.465 97 D N 3.598 123.614 120.400 -0.640 0.000 2.559 97 D HA 0.519 5.159 4.640 -0.000 0.000 0.250 97 D C -1.944 174.009 176.300 -0.578 0.000 1.135 97 D CA -0.699 53.006 54.000 -0.492 0.000 0.955 97 D CB 2.293 42.896 40.800 -0.329 0.000 1.442 97 D HN 0.488 nan 8.370 nan 0.000 0.471 98 Y N -0.256 119.830 120.300 -0.356 0.000 2.519 98 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 98 Y C -0.189 175.724 175.900 0.022 0.000 1.089 98 Y CA 0.303 58.289 58.100 -0.189 0.000 1.025 98 Y CB 1.714 40.103 38.460 -0.118 0.000 1.318 98 Y HN 1.034 nan 8.280 nan 0.000 0.452 99 G N 4.080 112.399 108.800 -0.802 0.000 2.334 99 G HA2 0.054 4.014 3.960 -0.000 0.000 0.249 99 G HA3 0.054 4.014 3.960 -0.000 0.000 0.249 99 G C -1.743 172.985 174.900 -0.286 0.000 1.327 99 G CA -1.021 43.760 45.100 -0.531 0.000 0.979 99 G HN 0.754 nan 8.290 nan 0.000 0.471 100 R N 1.009 121.457 120.500 -0.087 0.000 2.242 100 R HA 0.538 4.878 4.340 -0.000 0.000 0.334 100 R C -0.497 175.861 176.300 0.097 0.000 1.071 100 R CA -0.156 55.907 56.100 -0.061 0.000 0.922 100 R CB 0.025 30.277 30.300 -0.080 0.000 1.023 100 R HN 0.593 nan 8.270 nan 0.000 0.458 101 N N 2.729 121.429 118.700 0.001 0.000 2.732 101 N HA 0.186 4.926 4.740 -0.000 0.000 0.259 101 N C -1.667 173.825 175.510 -0.030 0.000 1.402 101 N CA -0.690 52.392 53.050 0.054 0.000 0.829 101 N CB 0.675 39.067 38.487 -0.158 0.000 1.495 101 N HN 0.264 nan 8.380 nan 0.000 0.511 102 Y N 0.176 120.464 120.300 -0.021 0.000 2.480 102 Y HA 0.337 4.887 4.550 -0.000 0.000 0.338 102 Y C 1.620 177.553 175.900 0.055 0.000 1.220 102 Y CA 0.717 58.813 58.100 -0.007 0.000 1.430 102 Y CB 0.356 38.849 38.460 0.056 0.000 1.311 102 Y HN 0.481 nan 8.280 nan 0.000 0.575 103 G N 0.753 109.700 108.800 0.246 0.000 2.539 103 G HA2 0.336 4.296 3.960 -0.000 0.000 0.258 103 G HA3 0.336 4.296 3.960 -0.000 0.000 0.258 103 G C 0.918 176.011 174.900 0.322 0.000 1.202 103 G CA -0.212 45.064 45.100 0.293 0.000 0.851 103 G HN 0.777 nan 8.290 nan 0.000 0.556 104 V N 0.291 120.365 119.914 0.267 0.000 2.407 104 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 104 V C 2.575 178.765 176.094 0.159 0.000 1.055 104 V CA 1.836 64.234 62.300 0.163 0.000 1.049 104 V CB -0.996 30.870 31.823 0.071 0.000 0.662 104 V HN 0.382 nan 8.190 nan 0.000 0.455 105 V N -0.261 119.769 119.914 0.194 0.000 2.982 105 V HA -0.225 3.895 4.120 -0.000 0.000 0.265 105 V C 2.359 178.569 176.094 0.192 0.000 1.122 105 V CA 2.246 64.649 62.300 0.172 0.000 1.143 105 V CB -1.467 30.473 31.823 0.195 0.000 0.726 105 V HN 0.735 nan 8.190 nan 0.000 0.507 106 Y N 1.633 122.007 120.300 0.123 0.000 2.293 106 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 106 Y C 2.202 178.130 175.900 0.047 0.000 1.137 106 Y CA 1.237 59.404 58.100 0.112 0.000 1.202 106 Y CB -0.384 38.197 38.460 0.202 0.000 0.990 106 Y HN 0.353 nan 8.280 nan 0.000 0.537 107 D N 0.241 120.591 120.400 -0.085 0.000 2.149 107 D HA -0.267 4.373 4.640 -0.000 0.000 0.194 107 D C 2.213 178.340 176.300 -0.289 0.000 1.001 107 D CA 1.734 55.625 54.000 -0.183 0.000 0.849 107 D CB -0.513 40.254 40.800 -0.055 0.000 0.939 107 D HN 0.491 nan 8.370 nan 0.000 0.449 108 A N 0.551 123.232 122.820 -0.232 0.000 1.843 108 A HA -0.026 4.294 4.320 -0.000 0.000 0.213 108 A C 2.396 179.800 177.584 -0.299 0.000 1.202 108 A CA 0.576 52.419 52.037 -0.322 0.000 0.607 108 A CB -0.795 18.128 19.000 -0.128 0.000 0.847 108 A HN 0.198 nan 8.150 nan 0.000 0.445 109 L N 0.020 121.144 121.223 -0.165 0.000 2.349 109 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 109 L C 2.639 179.415 176.870 -0.158 0.000 1.130 109 L CA 0.683 55.480 54.840 -0.072 0.000 0.791 109 L CB -0.847 41.275 42.059 0.106 0.000 0.918 109 L HN 0.515 nan 8.230 nan 0.000 0.444 110 G N -0.577 107.925 108.800 -0.497 0.000 2.440 110 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 110 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 110 G C 1.271 176.195 174.900 0.040 0.000 1.154 110 G CA 0.525 45.334 45.100 -0.484 0.000 0.767 110 G HN 0.217 nan 8.290 nan 0.000 0.552 111 Y N 1.848 122.100 120.300 -0.081 0.000 2.139 111 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 111 Y C 3.241 179.229 175.900 0.146 0.000 1.179 111 Y CA 1.469 59.612 58.100 0.072 0.000 1.161 111 Y CB -1.167 37.330 38.460 0.061 0.000 0.970 111 Y HN 0.377 nan 8.280 nan 0.000 0.511 112 T N -3.459 111.245 114.554 0.251 0.000 3.086 112 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 112 T C 0.652 175.424 174.700 0.120 0.000 1.074 112 T CA 0.346 62.559 62.100 0.188 0.000 0.988 112 T CB -0.094 68.861 68.868 0.146 0.000 0.988 112 T HN -0.003 nan 8.240 nan 0.000 0.530 113 D N 1.349 121.812 120.400 0.105 0.000 2.845 113 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 113 D C 0.564 176.875 176.300 0.018 0.000 1.158 113 D CA -0.228 53.831 54.000 0.098 0.000 0.990 113 D CB -0.110 40.811 40.800 0.202 0.000 1.094 113 D HN 0.228 nan 8.370 nan 0.000 0.486 114 M N 0.854 120.436 119.600 -0.030 0.000 2.289 114 M HA 0.144 4.624 4.480 -0.000 0.000 0.335 114 M C 0.225 176.461 176.300 -0.106 0.000 0.961 114 M CA -0.253 54.965 55.300 -0.136 0.000 1.018 114 M CB 0.200 32.598 32.600 -0.336 0.000 1.678 114 M HN 0.081 nan 8.290 nan 0.000 0.589 115 L N 1.456 122.654 121.223 -0.042 0.000 2.482 115 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 115 L C -0.919 175.857 176.870 -0.156 0.000 1.228 115 L CA -0.656 54.158 54.840 -0.043 0.000 0.827 115 L CB -0.324 41.762 42.059 0.045 0.000 1.099 115 L HN -0.063 nan 8.230 nan 0.000 0.494 116 P HA -0.162 nan 4.420 nan 0.000 0.218 116 P C 0.726 177.551 177.300 -0.791 0.000 1.148 116 P CA 1.189 63.988 63.100 -0.501 0.000 0.822 116 P CB 0.459 31.939 31.700 -0.366 0.000 0.784 117 E N -2.984 116.891 120.200 -0.541 0.000 3.952 117 E HA 0.145 4.495 4.350 -0.000 0.000 0.223 117 E C 0.651 176.974 176.600 -0.462 0.000 1.295 117 E CA -0.007 56.034 56.400 -0.597 0.000 1.670 117 E CB -0.541 28.650 29.700 -0.847 0.000 1.588 117 E HN -0.157 nan 8.360 nan 0.000 0.664 118 F N 1.156 121.106 119.950 -0.001 0.000 2.023 118 F HA 0.541 5.068 4.527 -0.000 0.000 0.234 118 F C 1.694 177.541 175.800 0.078 0.000 0.954 118 F CA 0.790 58.828 58.000 0.063 0.000 1.180 118 F CB -0.707 38.322 39.000 0.048 0.000 1.932 118 F HN 0.340 nan 8.300 nan 0.000 0.556 119 G N -1.218 107.819 108.800 0.396 0.000 2.760 119 G HA2 0.351 4.311 3.960 -0.000 0.000 0.246 119 G HA3 0.351 4.311 3.960 -0.000 0.000 0.246 119 G C 0.631 175.637 174.900 0.176 0.000 1.359 119 G CA -0.182 45.085 45.100 0.277 0.000 0.861 119 G HN 1.894 nan 8.290 nan 0.000 0.541 120 G N -1.109 107.761 108.800 0.118 0.000 2.175 120 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 120 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 120 G C 0.912 175.801 174.900 -0.019 0.000 0.979 120 G CA 1.379 46.524 45.100 0.075 0.000 0.663 120 G HN 1.569 nan 8.290 nan 0.000 0.533 121 D N 0.193 120.591 120.400 -0.003 0.000 2.248 121 D HA -0.189 4.451 4.640 -0.000 0.000 0.189 121 D C 2.660 178.716 176.300 -0.407 0.000 1.011 121 D CA 2.587 56.516 54.000 -0.119 0.000 0.868 121 D CB -0.357 40.463 40.800 0.033 0.000 0.931 121 D HN 0.713 nan 8.370 nan 0.000 0.449 122 T N -2.341 112.062 114.554 -0.250 0.000 3.160 122 T HA 0.256 4.606 4.350 -0.000 0.000 0.257 122 T C 0.991 175.561 174.700 -0.217 0.000 1.147 122 T CA 0.374 62.329 62.100 -0.242 0.000 1.064 122 T CB 0.103 68.943 68.868 -0.046 0.000 0.949 122 T HN 0.171 nan 8.240 nan 0.000 0.526 123 A N 1.218 123.897 122.820 -0.235 0.000 3.215 123 A HA 0.544 4.864 4.320 -0.000 0.000 0.269 123 A C -0.533 176.959 177.584 -0.153 0.000 1.517 123 A CA -0.938 51.059 52.037 -0.066 0.000 1.221 123 A CB -0.921 18.124 19.000 0.075 0.000 1.160 123 A HN 0.514 nan 8.150 nan 0.000 0.620 124 Y N 1.133 121.426 120.300 -0.011 0.000 2.610 124 Y HA 0.193 4.743 4.550 0.000 0.000 0.332 124 Y C 1.414 177.255 175.900 -0.097 0.000 1.201 124 Y CA 0.533 58.604 58.100 -0.048 0.000 1.465 124 Y CB 0.490 38.936 38.460 -0.024 0.000 1.283 124 Y HN 0.581 nan 8.280 nan 0.000 0.563 125 S N 1.715 117.412 115.700 -0.005 0.000 2.580 125 S HA 0.139 4.609 4.470 -0.000 0.000 0.274 125 S C -0.085 174.453 174.600 -0.103 0.000 1.329 125 S CA -0.597 57.532 58.200 -0.118 0.000 1.036 125 S CB 0.748 63.843 63.200 -0.175 0.000 0.919 125 S HN 0.812 nan 8.310 nan 0.000 0.515 126 D N -0.074 120.228 120.400 -0.164 0.000 2.800 126 D HA -0.150 4.490 4.640 -0.000 0.000 0.232 126 D C -0.659 175.509 176.300 -0.219 0.000 1.137 126 D CA 1.199 55.082 54.000 -0.196 0.000 0.718 126 D CB -1.108 39.587 40.800 -0.176 0.000 1.084 126 D HN 0.794 nan 8.370 nan 0.000 0.432 127 D N -0.896 119.402 120.400 -0.170 0.000 2.886 127 D HA 0.312 4.952 4.640 -0.000 0.000 0.355 127 D C 0.673 176.935 176.300 -0.063 0.000 1.274 127 D CA -0.514 53.407 54.000 -0.132 0.000 0.836 127 D CB -0.089 40.754 40.800 0.072 0.000 1.109 127 D HN 0.024 nan 8.370 nan 0.000 0.488 128 F N -0.827 118.953 119.950 -0.283 0.000 2.183 128 F HA -0.381 4.146 4.527 -0.000 0.000 0.318 128 F C 1.062 176.551 175.800 -0.518 0.000 1.131 128 F CA 0.908 58.589 58.000 -0.530 0.000 0.912 128 F CB -1.291 37.405 39.000 -0.505 0.000 4.134 128 F HN 0.080 nan 8.300 nan 0.000 0.137 129 F N 0.423 120.489 119.950 0.194 0.000 2.765 129 F HA 0.245 4.772 4.527 -0.000 0.000 0.302 129 F C 1.735 177.607 175.800 0.120 0.000 1.111 129 F CA 0.619 58.683 58.000 0.107 0.000 1.359 129 F CB -0.471 38.568 39.000 0.065 0.000 1.097 129 F HN 0.228 nan 8.300 nan 0.000 0.577 130 V N -2.813 117.254 119.914 0.255 0.000 3.406 130 V HA 0.550 4.670 4.120 -0.000 0.000 0.263 130 V C 0.929 177.133 176.094 0.183 0.000 1.172 130 V CA 0.923 63.366 62.300 0.239 0.000 1.140 130 V CB -0.626 31.321 31.823 0.207 0.000 0.784 130 V HN 0.157 nan 8.190 nan 0.000 0.467 131 G N -0.282 108.554 108.800 0.059 0.000 3.058 131 G HA2 0.493 4.453 3.960 -0.000 0.000 0.282 131 G HA3 0.493 4.453 3.960 -0.000 0.000 0.282 131 G C -0.973 173.764 174.900 -0.272 0.000 1.248 131 G CA -1.347 43.671 45.100 -0.136 0.000 0.822 131 G HN 0.219 nan 8.290 nan 0.000 0.579 132 R N -0.811 119.381 120.500 -0.512 0.000 2.543 132 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 132 R C -0.767 175.347 176.300 -0.310 0.000 1.074 132 R CA -0.016 55.744 56.100 -0.567 0.000 1.076 132 R CB 1.192 31.087 30.300 -0.675 0.000 0.993 132 R HN 0.236 nan 8.270 nan 0.000 0.459 133 V N 0.355 120.123 119.914 -0.243 0.000 3.188 133 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 133 V C 0.213 176.200 176.094 -0.179 0.000 1.232 133 V CA -1.119 61.060 62.300 -0.201 0.000 1.043 133 V CB 2.291 34.010 31.823 -0.174 0.000 1.068 133 V HN 0.942 nan 8.190 nan 0.000 0.439 134 G N -0.177 108.518 108.800 -0.176 0.000 2.412 134 G HA2 0.544 4.504 3.960 -0.000 0.000 0.318 134 G HA3 0.544 4.504 3.960 -0.000 0.000 0.318 134 G C 0.736 175.546 174.900 -0.151 0.000 1.146 134 G CA 0.021 45.026 45.100 -0.159 0.000 0.882 134 G HN 1.997 nan 8.290 nan 0.000 0.501 135 G N -0.828 107.847 108.800 -0.208 0.000 2.395 135 G HA2 0.062 4.022 3.960 -0.000 0.000 0.300 135 G HA3 0.062 4.022 3.960 -0.000 0.000 0.300 135 G C 0.182 175.076 174.900 -0.009 0.000 0.998 135 G CA 0.414 45.410 45.100 -0.174 0.000 1.046 135 G HN 1.743 nan 8.290 nan 0.000 0.513 136 V N -2.155 117.703 119.914 -0.094 0.000 2.435 136 V HA 0.905 5.025 4.120 -0.000 0.000 0.290 136 V C 0.493 176.678 176.094 0.152 0.000 1.030 136 V CA -0.887 61.452 62.300 0.065 0.000 0.881 136 V CB 1.674 33.516 31.823 0.031 0.000 0.983 136 V HN 1.484 nan 8.190 nan 0.000 0.445 137 A N 3.637 126.657 122.820 0.333 0.000 2.274 137 A HA 0.798 5.118 4.320 -0.000 0.000 0.309 137 A C 0.305 177.992 177.584 0.172 0.000 1.226 137 A CA -0.375 51.840 52.037 0.295 0.000 0.853 137 A CB 0.501 19.790 19.000 0.482 0.000 1.146 137 A HN 0.986 nan 8.150 nan 0.000 0.518 138 T N 1.679 116.199 114.554 -0.058 0.000 2.861 138 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 138 T C -1.249 173.520 174.700 0.115 0.000 1.003 138 T CA -0.177 61.945 62.100 0.037 0.000 0.977 138 T CB 1.039 69.875 68.868 -0.053 0.000 0.996 138 T HN 0.536 nan 8.240 nan 0.000 0.448 139 Y N 2.768 123.132 120.300 0.107 0.000 2.331 139 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 139 Y C -0.430 175.445 175.900 -0.043 0.000 0.960 139 Y CA -1.039 57.135 58.100 0.125 0.000 1.130 139 Y CB 1.003 39.581 38.460 0.197 0.000 1.164 139 Y HN 0.552 nan 8.280 nan 0.000 0.458 140 R N 4.200 124.262 120.500 -0.730 0.000 2.778 140 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 140 R C -1.283 174.338 176.300 -1.133 0.000 0.977 140 R CA -1.220 54.422 56.100 -0.764 0.000 0.950 140 R CB 1.867 31.938 30.300 -0.380 0.000 1.165 140 R HN 0.655 nan 8.270 nan 0.000 0.474 141 N N 0.259 118.310 118.700 -1.082 0.000 2.310 141 N HA 0.236 4.976 4.740 -0.000 0.000 0.292 141 N C -1.621 173.564 175.510 -0.542 0.000 1.049 141 N CA -0.258 52.205 53.050 -0.978 0.000 0.849 141 N CB 2.321 39.898 38.487 -1.518 0.000 1.532 141 N HN 0.433 nan 8.380 nan 0.000 0.479 142 S N 2.005 117.505 115.700 -0.333 0.000 2.475 142 S HA 0.358 4.828 4.470 -0.000 0.000 0.298 142 S C 0.008 174.594 174.600 -0.023 0.000 1.119 142 S CA -0.582 57.535 58.200 -0.139 0.000 1.085 142 S CB 0.611 63.743 63.200 -0.112 0.000 1.028 142 S HN 0.655 nan 8.310 nan 0.000 0.489 143 N N 1.619 120.370 118.700 0.086 0.000 2.716 143 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 143 N C -0.196 175.499 175.510 0.309 0.000 1.033 143 N CA 0.549 53.713 53.050 0.189 0.000 0.727 143 N CB -1.446 37.121 38.487 0.134 0.000 0.950 143 N HN 0.819 nan 8.380 nan 0.000 0.541 144 F N 0.012 120.054 119.950 0.154 0.000 2.694 144 F HA -0.333 4.194 4.527 -0.000 0.000 0.215 144 F C 0.034 176.075 175.800 0.402 0.000 1.032 144 F CA 1.104 59.256 58.000 0.254 0.000 0.871 144 F CB -1.725 37.456 39.000 0.302 0.000 0.776 144 F HN 0.286 nan 8.300 nan 0.000 0.850 145 F N -0.071 119.875 119.950 -0.006 0.000 3.074 145 F HA -0.178 4.349 4.527 0.000 0.000 0.289 145 F C 1.539 177.363 175.800 0.039 0.000 0.863 145 F CA 1.133 59.113 58.000 -0.033 0.000 1.121 145 F CB -1.579 37.340 39.000 -0.135 0.000 1.169 145 F HN 1.009 nan 8.300 nan 0.000 0.570 146 G N -0.813 108.105 108.800 0.196 0.000 2.184 146 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 146 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 146 G C 0.965 175.986 174.900 0.201 0.000 0.975 146 G CA 0.428 45.626 45.100 0.163 0.000 0.642 146 G HN 0.554 nan 8.290 nan 0.000 0.536 147 L N -0.509 120.890 121.223 0.294 0.000 2.072 147 L HA 0.182 4.522 4.340 -0.000 0.000 0.205 147 L C 0.950 177.976 176.870 0.259 0.000 1.079 147 L CA 1.075 56.088 54.840 0.289 0.000 0.752 147 L CB -0.245 42.060 42.059 0.410 0.000 0.906 147 L HN 0.167 nan 8.230 nan 0.000 0.436 148 V N 0.012 120.115 119.914 0.314 0.000 2.376 148 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 148 V C -0.744 175.514 176.094 0.273 0.000 1.015 148 V CA -1.016 61.440 62.300 0.260 0.000 0.834 148 V CB 1.482 33.437 31.823 0.220 0.000 1.001 148 V HN 0.037 nan 8.190 nan 0.000 0.428 149 D N 3.832 124.372 120.400 0.233 0.000 2.458 149 D HA 0.353 4.993 4.640 -0.000 0.000 0.243 149 D C 1.303 177.723 176.300 0.200 0.000 1.146 149 D CA 1.787 55.896 54.000 0.183 0.000 0.877 149 D CB 1.510 42.395 40.800 0.141 0.000 1.176 149 D HN 1.003 nan 8.370 nan 0.000 0.461 150 G N 1.869 110.724 108.800 0.092 0.000 2.225 150 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 150 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 150 G C 0.259 175.236 174.900 0.128 0.000 0.988 150 G CA 0.046 45.108 45.100 -0.064 0.000 0.625 150 G HN 0.478 nan 8.290 nan 0.000 0.527 151 L N 2.202 123.650 121.223 0.375 0.000 2.261 151 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 151 L C -0.408 176.660 176.870 0.329 0.000 1.059 151 L CA -0.707 54.398 54.840 0.443 0.000 0.816 151 L CB 0.576 42.857 42.059 0.370 0.000 1.191 151 L HN 0.221 nan 8.230 nan 0.000 0.431 152 N N 5.087 123.958 118.700 0.286 0.000 2.240 152 N HA 0.606 5.346 4.740 -0.000 0.000 0.302 152 N C -1.248 174.448 175.510 0.310 0.000 1.106 152 N CA -0.220 52.959 53.050 0.214 0.000 0.778 152 N CB 2.356 40.894 38.487 0.086 0.000 1.431 152 N HN 0.460 nan 8.380 nan 0.000 0.479 153 F N -0.851 119.113 119.950 0.024 0.000 2.662 153 F HA 0.915 5.442 4.527 -0.000 0.000 0.312 153 F C -1.554 174.233 175.800 -0.022 0.000 1.113 153 F CA -1.118 56.904 58.000 0.037 0.000 0.951 153 F CB 1.247 40.309 39.000 0.103 0.000 1.344 153 F HN 0.520 nan 8.300 nan 0.000 0.462 154 A N 1.242 124.095 122.820 0.054 0.000 2.589 154 A HA 0.717 5.037 4.320 -0.000 0.000 0.296 154 A C -2.272 175.410 177.584 0.163 0.000 1.062 154 A CA -0.489 51.509 52.037 -0.066 0.000 0.686 154 A CB 1.593 20.546 19.000 -0.080 0.000 1.282 154 A HN 1.933 nan 8.150 nan 0.000 0.404 155 V N 1.812 121.863 119.914 0.228 0.000 2.483 155 V HA 0.683 4.803 4.120 -0.000 0.000 0.297 155 V C -0.566 175.678 176.094 0.250 0.000 1.027 155 V CA -0.243 62.213 62.300 0.260 0.000 0.855 155 V CB 1.426 33.446 31.823 0.327 0.000 0.995 155 V HN 1.046 nan 8.190 nan 0.000 0.424 156 Q N 4.580 124.496 119.800 0.193 0.000 2.306 156 Q HA 0.481 4.821 4.340 -0.000 0.000 0.265 156 Q C -2.062 174.126 176.000 0.313 0.000 1.022 156 Q CA -0.821 55.122 55.803 0.234 0.000 0.853 156 Q CB 2.235 31.088 28.738 0.192 0.000 1.327 156 Q HN 0.853 nan 8.270 nan 0.000 0.449 157 Y N 4.028 124.472 120.300 0.240 0.000 2.338 157 Y HA 0.383 4.933 4.550 0.000 0.000 0.328 157 Y C -1.680 174.384 175.900 0.273 0.000 0.965 157 Y CA -1.100 57.151 58.100 0.252 0.000 1.208 157 Y CB 1.014 39.603 38.460 0.215 0.000 1.132 157 Y HN 0.601 nan 8.280 nan 0.000 0.469 158 L N 6.758 127.832 121.223 -0.248 0.000 2.265 158 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 158 L C 0.271 176.873 176.870 -0.446 0.000 1.058 158 L CA 0.009 54.723 54.840 -0.210 0.000 0.809 158 L CB 0.650 42.611 42.059 -0.163 0.000 1.179 158 L HN 0.786 nan 8.230 nan 0.000 0.429 159 G N 4.013 112.705 108.800 -0.181 0.000 2.476 159 G HA2 0.186 4.146 3.960 -0.000 0.000 0.269 159 G HA3 0.186 4.146 3.960 -0.000 0.000 0.269 159 G C -0.664 174.193 174.900 -0.073 0.000 1.195 159 G CA -0.710 44.353 45.100 -0.062 0.000 0.843 159 G HN 0.817 nan 8.290 nan 0.000 0.545 160 K N 1.037 121.422 120.400 -0.025 0.000 2.401 160 K HA 0.040 4.360 4.320 -0.000 0.000 0.278 160 K C -0.789 175.785 176.600 -0.042 0.000 1.018 160 K CA -0.047 56.219 56.287 -0.036 0.000 0.981 160 K CB 0.204 32.706 32.500 0.003 0.000 0.933 160 K HN 0.442 nan 8.250 nan 0.000 0.477 161 N N 4.297 122.946 118.700 -0.085 0.000 2.617 161 N HA 0.104 4.844 4.740 -0.000 0.000 0.263 161 N C -1.467 173.990 175.510 -0.088 0.000 1.074 161 N CA -0.393 52.604 53.050 -0.087 0.000 0.841 161 N CB 1.586 39.995 38.487 -0.130 0.000 1.221 161 N HN 0.559 nan 8.380 nan 0.000 0.529 162 E N 2.216 122.384 120.200 -0.053 0.000 1.924 162 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 162 E C 0.068 176.642 176.600 -0.044 0.000 1.088 162 E CA -0.166 56.207 56.400 -0.044 0.000 0.909 162 E CB 1.099 30.785 29.700 -0.023 0.000 1.112 162 E HN 0.244 nan 8.360 nan 0.000 0.425 163 R N 1.094 121.559 120.500 -0.058 0.000 2.541 163 R HA 0.190 4.530 4.340 -0.000 0.000 0.254 163 R C 0.672 176.945 176.300 -0.044 0.000 1.130 163 R CA -0.868 55.199 56.100 -0.055 0.000 1.152 163 R CB 0.626 30.882 30.300 -0.073 0.000 1.222 163 R HN 0.270 nan 8.270 nan 0.000 0.579 164 D N 0.484 120.858 120.400 -0.044 0.000 2.221 164 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 164 D C 0.128 176.403 176.300 -0.041 0.000 0.982 164 D CA 1.517 55.494 54.000 -0.038 0.000 0.857 164 D CB 0.070 40.846 40.800 -0.040 0.000 0.934 164 D HN 0.387 nan 8.370 nan 0.000 0.475 165 T N -0.427 114.097 114.554 -0.049 0.000 2.918 165 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 165 T C 1.123 175.803 174.700 -0.034 0.000 1.026 165 T CA -0.399 61.671 62.100 -0.050 0.000 1.031 165 T CB 2.272 71.100 68.868 -0.066 0.000 1.046 165 T HN -0.088 nan 8.240 nan 0.000 0.479 166 A N 2.018 124.826 122.820 -0.019 0.000 1.897 166 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 166 A C 2.235 179.883 177.584 0.106 0.000 1.181 166 A CA 1.419 53.486 52.037 0.050 0.000 0.620 166 A CB -0.532 18.498 19.000 0.050 0.000 0.821 166 A HN 0.722 nan 8.150 nan 0.000 0.443 167 R N 0.056 120.560 120.500 0.006 0.000 2.096 167 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 167 R C 1.791 178.075 176.300 -0.027 0.000 1.139 167 R CA 1.888 57.993 56.100 0.007 0.000 0.952 167 R CB -0.333 29.907 30.300 -0.101 0.000 0.854 167 R HN 0.338 nan 8.270 nan 0.000 0.436 168 R N 0.436 120.888 120.500 -0.080 0.000 2.299 168 R HA 0.220 4.560 4.340 -0.000 0.000 0.197 168 R C 0.298 176.491 176.300 -0.177 0.000 0.971 168 R CA 0.208 56.229 56.100 -0.132 0.000 1.030 168 R CB -0.207 30.022 30.300 -0.117 0.000 0.932 168 R HN 0.122 nan 8.270 nan 0.000 0.477 169 S N 2.003 117.611 115.700 -0.152 0.000 2.632 169 S HA 0.320 4.790 4.470 -0.000 0.000 0.267 169 S C 0.280 174.668 174.600 -0.355 0.000 1.276 169 S CA -0.604 57.486 58.200 -0.184 0.000 0.998 169 S CB 1.024 64.169 63.200 -0.093 0.000 0.953 169 S HN 0.424 nan 8.310 nan 0.000 0.547 170 N N -0.234 118.266 118.700 -0.333 0.000 2.815 170 N HA 0.281 5.021 4.740 -0.000 0.000 0.253 170 N C -0.494 174.918 175.510 -0.164 0.000 1.202 170 N CA -0.865 51.912 53.050 -0.455 0.000 0.925 170 N CB 0.950 38.959 38.487 -0.798 0.000 1.622 170 N HN 0.611 nan 8.380 nan 0.000 0.497 171 G N 0.315 109.114 108.800 -0.003 0.000 2.510 171 G HA2 0.418 4.378 3.960 -0.000 0.000 0.280 171 G HA3 0.418 4.378 3.960 -0.000 0.000 0.280 171 G C -0.707 174.189 174.900 -0.007 0.000 1.386 171 G CA -0.386 44.724 45.100 0.016 0.000 1.047 171 G HN 0.734 nan 8.290 nan 0.000 0.527 172 D N -1.332 119.068 120.400 -0.001 0.000 2.312 172 D HA 0.580 5.220 4.640 -0.000 0.000 0.248 172 D C 0.464 176.749 176.300 -0.025 0.000 1.086 172 D CA 0.150 54.111 54.000 -0.064 0.000 0.948 172 D CB 1.580 42.374 40.800 -0.010 0.000 1.162 172 D HN 0.692 nan 8.370 nan 0.000 0.446 173 G N -1.221 107.522 108.800 -0.095 0.000 2.548 173 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 173 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 173 G C -1.753 173.270 174.900 0.206 0.000 1.349 173 G CA -0.759 44.427 45.100 0.143 0.000 0.792 173 G HN 0.455 nan 8.290 nan 0.000 0.481 174 V N -0.869 119.232 119.914 0.311 0.000 3.007 174 V HA 0.985 5.105 4.120 -0.000 0.000 0.311 174 V C 0.488 176.432 176.094 -0.250 0.000 1.120 174 V CA 0.121 62.519 62.300 0.163 0.000 0.980 174 V CB 1.801 33.752 31.823 0.213 0.000 1.033 174 V HN 1.662 nan 8.190 nan 0.000 0.429 175 G N 0.240 108.831 108.800 -0.348 0.000 2.684 175 G HA2 0.852 4.812 3.960 -0.000 0.000 0.290 175 G HA3 0.852 4.812 3.960 -0.000 0.000 0.290 175 G C -0.787 174.032 174.900 -0.135 0.000 1.425 175 G CA -0.162 44.610 45.100 -0.548 0.000 0.822 175 G HN 1.278 nan 8.290 nan 0.000 0.482 176 G N -1.035 107.738 108.800 -0.045 0.000 2.632 176 G HA2 0.765 4.725 3.960 -0.000 0.000 0.292 176 G HA3 0.765 4.725 3.960 -0.000 0.000 0.292 176 G C -0.706 174.253 174.900 0.097 0.000 1.465 176 G CA 0.482 45.630 45.100 0.080 0.000 0.824 176 G HN 1.663 nan 8.290 nan 0.000 0.509 177 S N -1.027 114.750 115.700 0.128 0.000 2.661 177 S HA 0.878 5.348 4.470 -0.000 0.000 0.285 177 S C -1.008 173.690 174.600 0.164 0.000 1.138 177 S CA -0.860 57.408 58.200 0.115 0.000 0.855 177 S CB 2.151 65.396 63.200 0.075 0.000 1.136 177 S HN 0.785 nan 8.310 nan 0.000 0.484 178 I N 1.718 122.369 120.570 0.135 0.000 2.586 178 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 178 I C -1.004 175.195 176.117 0.137 0.000 1.147 178 I CA -0.253 61.145 61.300 0.163 0.000 1.047 178 I CB 2.401 40.471 38.000 0.118 0.000 1.244 178 I HN 0.942 nan 8.210 nan 0.000 0.429 179 S N 5.030 120.834 115.700 0.173 0.000 2.541 179 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 179 S C -1.454 173.303 174.600 0.261 0.000 1.112 179 S CA -0.751 57.559 58.200 0.183 0.000 0.925 179 S CB 2.157 65.443 63.200 0.144 0.000 1.067 179 S HN 0.504 nan 8.310 nan 0.000 0.479 180 Y N 1.611 121.988 120.300 0.128 0.000 2.326 180 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 180 Y C -0.716 175.286 175.900 0.170 0.000 0.973 180 Y CA -0.696 57.480 58.100 0.127 0.000 1.162 180 Y CB 1.398 39.907 38.460 0.082 0.000 1.147 180 Y HN 0.794 nan 8.280 nan 0.000 0.456 181 E N 5.886 125.862 120.200 -0.373 0.000 2.179 181 E HA 0.281 4.631 4.350 -0.000 0.000 0.275 181 E C -1.914 174.468 176.600 -0.363 0.000 0.945 181 E CA -0.883 55.385 56.400 -0.221 0.000 0.792 181 E CB 2.874 32.504 29.700 -0.116 0.000 1.125 181 E HN 0.677 nan 8.360 nan 0.000 0.397 182 Y N 1.961 122.125 120.300 -0.225 0.000 2.376 182 Y HA 0.062 4.612 4.550 0.000 0.000 0.321 182 Y C 0.675 176.660 175.900 0.140 0.000 1.189 182 Y CA -0.250 57.784 58.100 -0.111 0.000 1.069 182 Y CB 0.847 39.255 38.460 -0.086 0.000 1.292 182 Y HN 0.706 nan 8.280 nan 0.000 0.430 183 E N 3.513 123.492 120.200 -0.368 0.000 4.052 183 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 183 E C 0.378 176.973 176.600 -0.008 0.000 1.231 183 E CA 2.449 58.760 56.400 -0.147 0.000 2.254 183 E CB -1.668 28.131 29.700 0.166 0.000 1.844 183 E HN 1.396 nan 8.360 nan 0.000 0.340 184 G N 0.006 108.873 108.800 0.110 0.000 5.371 184 G HA2 0.401 4.361 3.960 -0.000 0.000 0.208 184 G HA3 0.401 4.361 3.960 -0.000 0.000 0.208 184 G C -0.599 174.109 174.900 -0.319 0.000 0.815 184 G CA 0.029 45.000 45.100 -0.215 0.000 0.735 184 G HN 0.060 nan 8.290 nan 0.000 0.284 185 F N 0.594 120.582 119.950 0.063 0.000 2.507 185 F HA 0.815 5.342 4.527 0.000 0.000 0.327 185 F C 0.663 176.483 175.800 0.034 0.000 1.068 185 F CA -0.758 57.303 58.000 0.103 0.000 0.965 185 F CB 2.570 41.687 39.000 0.194 0.000 1.192 185 F HN 0.129 nan 8.300 nan 0.000 0.476 186 G N 2.298 111.240 108.800 0.236 0.000 2.731 186 G HA2 0.611 4.571 3.960 -0.000 0.000 0.298 186 G HA3 0.611 4.571 3.960 -0.000 0.000 0.298 186 G C -2.291 172.840 174.900 0.386 0.000 1.424 186 G CA -0.472 44.766 45.100 0.230 0.000 1.029 186 G HN 0.551 nan 8.290 nan 0.000 0.518 187 I N 2.212 123.000 120.570 0.362 0.000 2.569 187 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 187 I C -0.950 175.290 176.117 0.205 0.000 1.088 187 I CA -0.858 60.617 61.300 0.292 0.000 1.047 187 I CB 1.714 39.856 38.000 0.236 0.000 1.237 187 I HN 0.396 nan 8.210 nan 0.000 0.421 188 V N 4.191 124.148 119.914 0.071 0.000 2.925 188 V HA 0.988 5.108 4.120 -0.000 0.000 0.311 188 V C -0.080 176.012 176.094 -0.003 0.000 1.104 188 V CA -0.631 61.651 62.300 -0.029 0.000 0.954 188 V CB 1.604 33.263 31.823 -0.274 0.000 1.022 188 V HN 0.897 nan 8.190 nan 0.000 0.427 189 G N 0.756 109.574 108.800 0.031 0.000 2.719 189 G HA2 0.917 4.877 3.960 -0.000 0.000 0.298 189 G HA3 0.917 4.877 3.960 -0.000 0.000 0.298 189 G C -0.990 173.961 174.900 0.085 0.000 1.433 189 G CA -0.163 44.979 45.100 0.071 0.000 1.034 189 G HN 1.510 nan 8.290 nan 0.000 0.517 190 A N 1.143 124.048 122.820 0.141 0.000 2.549 190 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 190 A C -1.944 175.800 177.584 0.266 0.000 1.061 190 A CA -0.729 51.398 52.037 0.150 0.000 0.690 190 A CB 1.956 21.013 19.000 0.095 0.000 1.287 190 A HN 1.833 nan 8.150 nan 0.000 0.402 191 Y N 0.115 120.436 120.300 0.034 0.000 2.592 191 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 191 Y C -0.188 175.622 175.900 -0.150 0.000 1.136 191 Y CA 0.109 58.235 58.100 0.043 0.000 1.042 191 Y CB 1.687 40.171 38.460 0.040 0.000 1.325 191 Y HN 1.481 nan 8.280 nan 0.000 0.457 192 G N 1.479 109.746 108.800 -0.889 0.000 2.677 192 G HA2 0.839 4.799 3.960 -0.000 0.000 0.291 192 G HA3 0.839 4.799 3.960 -0.000 0.000 0.291 192 G C -2.233 172.273 174.900 -0.657 0.000 1.435 192 G CA -0.407 44.093 45.100 -1.000 0.000 0.826 192 G HN 1.324 nan 8.290 nan 0.000 0.491 193 A N -1.000 121.770 122.820 -0.084 0.000 2.566 193 A HA 1.053 5.373 4.320 -0.000 0.000 0.297 193 A C -0.487 177.214 177.584 0.195 0.000 1.059 193 A CA 0.232 52.281 52.037 0.020 0.000 0.691 193 A CB 1.382 20.360 19.000 -0.036 0.000 1.282 193 A HN 2.523 nan 8.150 nan 0.000 0.401 194 A N 1.093 123.915 122.820 0.003 0.000 2.609 194 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 194 A C -1.503 176.053 177.584 -0.046 0.000 1.096 194 A CA -0.675 51.378 52.037 0.028 0.000 0.684 194 A CB 0.897 19.940 19.000 0.070 0.000 1.282 194 A HN 0.706 nan 8.150 nan 0.000 0.412 195 D N 1.119 121.536 120.400 0.029 0.000 2.382 195 D HA 0.291 4.931 4.640 -0.000 0.000 0.245 195 D C 0.128 176.463 176.300 0.057 0.000 1.120 195 D CA 0.464 54.477 54.000 0.023 0.000 0.890 195 D CB 0.687 41.511 40.800 0.039 0.000 1.201 195 D HN 0.396 nan 8.370 nan 0.000 0.433 196 R N 0.252 120.760 120.500 0.015 0.000 2.500 196 R HA 0.325 4.665 4.340 -0.000 0.000 0.275 196 R C 0.610 176.935 176.300 0.041 0.000 1.051 196 R CA -0.461 55.667 56.100 0.046 0.000 1.088 196 R CB 0.913 31.196 30.300 -0.027 0.000 1.063 196 R HN 0.480 nan 8.270 nan 0.000 0.511 197 T N -1.263 113.315 114.554 0.040 0.000 2.881 197 T HA 0.134 4.484 4.350 -0.000 0.000 0.278 197 T C 1.112 175.831 174.700 0.033 0.000 0.982 197 T CA -0.982 61.134 62.100 0.026 0.000 0.989 197 T CB 0.869 69.742 68.868 0.008 0.000 1.058 197 T HN 0.412 nan 8.240 nan 0.000 0.529 198 N N 0.081 118.796 118.700 0.026 0.000 2.060 198 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 198 N C 1.693 177.224 175.510 0.034 0.000 1.028 198 N CA 1.079 54.145 53.050 0.027 0.000 0.861 198 N CB -0.760 37.739 38.487 0.019 0.000 1.029 198 N HN 0.525 nan 8.380 nan 0.000 0.428 199 L N 1.786 123.028 121.223 0.032 0.000 2.079 199 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 199 L C 2.250 179.163 176.870 0.073 0.000 1.081 199 L CA 1.614 56.475 54.840 0.036 0.000 0.752 199 L CB -0.653 41.419 42.059 0.021 0.000 0.896 199 L HN 0.183 nan 8.230 nan 0.000 0.433 200 Q N -0.802 119.064 119.800 0.109 0.000 2.046 200 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 200 Q C 2.074 178.187 176.000 0.188 0.000 0.975 200 Q CA 1.790 57.729 55.803 0.226 0.000 0.836 200 Q CB -0.151 28.702 28.738 0.192 0.000 0.896 200 Q HN 0.608 nan 8.270 nan 0.000 0.428 201 E N 0.435 120.697 120.200 0.103 0.000 2.204 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 201 E C 1.762 178.402 176.600 0.067 0.000 0.990 201 E CA 0.762 57.209 56.400 0.078 0.000 0.821 201 E CB -0.074 29.654 29.700 0.046 0.000 0.750 201 E HN 0.312 nan 8.360 nan 0.000 0.477 202 A N 1.164 124.019 122.820 0.058 0.000 2.172 202 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 202 A C 1.064 178.666 177.584 0.029 0.000 1.154 202 A CA 0.574 52.633 52.037 0.036 0.000 0.701 202 A CB 0.027 19.042 19.000 0.025 0.000 0.789 202 A HN 0.062 nan 8.150 nan 0.000 0.465 203 Q N -0.530 119.296 119.800 0.044 0.000 2.340 203 Q HA 0.206 4.546 4.340 -0.000 0.000 0.249 203 Q C -1.719 174.286 176.000 0.009 0.000 0.957 203 Q CA -1.950 53.858 55.803 0.008 0.000 0.882 203 Q CB 0.108 28.832 28.738 -0.023 0.000 1.235 203 Q HN 0.138 nan 8.270 nan 0.000 0.439 204 P HA -0.085 nan 4.420 nan 0.000 0.216 204 P C -0.084 177.213 177.300 -0.005 0.000 1.153 204 P CA 1.140 64.234 63.100 -0.010 0.000 0.848 204 P CB 0.287 31.974 31.700 -0.022 0.000 0.787 205 L N -0.757 120.452 121.223 -0.023 0.000 2.289 205 L HA 0.585 4.925 4.340 -0.000 0.000 0.285 205 L C 0.543 177.434 176.870 0.036 0.000 1.049 205 L CA -0.412 54.421 54.840 -0.012 0.000 0.804 205 L CB 0.616 42.644 42.059 -0.052 0.000 1.195 205 L HN 0.108 nan 8.230 nan 0.000 0.428 206 G N 2.260 111.096 108.800 0.059 0.000 3.039 206 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 206 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 206 G C -1.358 173.594 174.900 0.087 0.000 1.066 206 G CA -0.874 44.289 45.100 0.104 0.000 0.774 206 G HN 0.672 nan 8.290 nan 0.000 0.591 207 N N 0.759 119.495 118.700 0.059 0.000 2.371 207 N HA 0.876 5.616 4.740 -0.000 0.000 0.291 207 N C 0.198 175.723 175.510 0.025 0.000 1.053 207 N CA 1.081 54.157 53.050 0.042 0.000 0.870 207 N CB 1.857 40.363 38.487 0.032 0.000 1.503 207 N HN 2.068 nan 8.380 nan 0.000 0.485 208 G N 1.588 110.399 108.800 0.018 0.000 2.321 208 G HA2 0.174 4.134 3.960 -0.000 0.000 0.298 208 G HA3 0.174 4.134 3.960 -0.000 0.000 0.298 208 G C -0.714 174.181 174.900 -0.007 0.000 1.385 208 G CA -0.567 44.532 45.100 -0.000 0.000 0.856 208 G HN 0.420 nan 8.290 nan 0.000 0.584 209 K N -0.918 119.474 120.400 -0.014 0.000 2.440 209 K HA 0.272 4.592 4.320 -0.000 0.000 0.207 209 K C 0.044 176.623 176.600 -0.035 0.000 1.112 209 K CA 0.034 56.313 56.287 -0.013 0.000 1.036 209 K CB 0.978 33.480 32.500 0.003 0.000 0.935 209 K HN 0.143 nan 8.250 nan 0.000 0.564 210 K N 1.306 121.671 120.400 -0.058 0.000 2.426 210 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 210 K C -1.663 174.833 176.600 -0.174 0.000 0.936 210 K CA -0.360 55.873 56.287 -0.090 0.000 0.801 210 K CB 1.948 34.427 32.500 -0.035 0.000 1.139 210 K HN 0.077 nan 8.250 nan 0.000 0.424 211 A N 3.714 126.332 122.820 -0.337 0.000 2.317 211 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 211 A C -1.141 176.169 177.584 -0.457 0.000 1.178 211 A CA -0.551 51.175 52.037 -0.518 0.000 0.817 211 A CB 0.491 18.855 19.000 -1.061 0.000 1.189 211 A HN 0.789 nan 8.150 nan 0.000 0.489 212 E N 2.102 122.122 120.200 -0.300 0.000 2.308 212 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 212 E C -1.427 175.073 176.600 -0.166 0.000 0.890 212 E CA -0.842 55.418 56.400 -0.233 0.000 0.754 212 E CB 1.378 31.014 29.700 -0.108 0.000 1.207 212 E HN 0.622 nan 8.360 nan 0.000 0.426 213 Q N 2.572 122.268 119.800 -0.173 0.000 2.413 213 Q HA 0.613 4.953 4.340 -0.000 0.000 0.276 213 Q C -1.247 174.785 176.000 0.054 0.000 1.099 213 Q CA -0.979 54.782 55.803 -0.069 0.000 0.814 213 Q CB 2.508 31.250 28.738 0.008 0.000 1.379 213 Q HN 0.760 nan 8.270 nan 0.000 0.436 214 W N -0.409 120.900 121.300 0.015 0.000 3.275 214 W HA 0.844 5.504 4.660 0.000 0.000 0.306 214 W C -2.150 174.416 176.519 0.079 0.000 1.259 214 W CA -0.939 56.472 57.345 0.111 0.000 1.194 214 W CB 0.605 30.266 29.460 0.335 0.000 1.375 214 W HN 0.851 nan 8.180 nan 0.000 0.564 215 A N 1.705 124.816 122.820 0.485 0.000 2.601 215 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 215 A C -0.860 176.919 177.584 0.326 0.000 1.075 215 A CA -0.345 51.866 52.037 0.291 0.000 0.671 215 A CB 1.402 20.425 19.000 0.038 0.000 1.277 215 A HN 1.086 nan 8.150 nan 0.000 0.417 216 T N -1.323 113.397 114.554 0.276 0.000 2.906 216 T HA 0.854 5.204 4.350 -0.000 0.000 0.295 216 T C -0.009 174.738 174.700 0.078 0.000 1.061 216 T CA -0.099 62.106 62.100 0.175 0.000 1.000 216 T CB 1.773 70.786 68.868 0.241 0.000 1.103 216 T HN 2.009 nan 8.240 nan 0.000 0.486 217 G N 0.561 109.332 108.800 -0.048 0.000 2.605 217 G HA2 0.757 4.717 3.960 -0.000 0.000 0.296 217 G HA3 0.757 4.717 3.960 -0.000 0.000 0.296 217 G C -1.892 173.114 174.900 0.177 0.000 1.304 217 G CA -1.035 44.027 45.100 -0.064 0.000 0.941 217 G HN 0.911 nan 8.290 nan 0.000 0.475 218 L N 0.271 121.744 121.223 0.417 0.000 2.513 218 L HA 0.630 4.970 4.340 -0.000 0.000 0.261 218 L C -1.138 175.908 176.870 0.294 0.000 0.945 218 L CA -0.896 54.171 54.840 0.378 0.000 0.848 218 L CB 2.631 44.832 42.059 0.237 0.000 1.334 218 L HN 0.881 nan 8.230 nan 0.000 0.407 219 K N 2.266 122.724 120.400 0.096 0.000 2.562 219 K HA 0.431 4.751 4.320 -0.000 0.000 0.267 219 K C -1.965 174.480 176.600 -0.259 0.000 0.938 219 K CA -0.905 55.237 56.287 -0.241 0.000 0.840 219 K CB 2.094 34.157 32.500 -0.729 0.000 1.390 219 K HN 0.309 nan 8.250 nan 0.000 0.428 220 Y N 2.079 122.081 120.300 -0.496 0.000 2.464 220 Y HA 0.377 4.927 4.550 -0.000 0.000 0.326 220 Y C -1.599 173.951 175.900 -0.583 0.000 0.969 220 Y CA -1.095 56.643 58.100 -0.604 0.000 1.270 220 Y CB 1.302 39.430 38.460 -0.553 0.000 1.103 220 Y HN 0.852 nan 8.280 nan 0.000 0.491 221 D N 5.028 124.799 120.400 -1.047 0.000 2.454 221 D HA 0.712 5.352 4.640 -0.000 0.000 0.247 221 D C -1.459 174.373 176.300 -0.780 0.000 1.129 221 D CA -0.035 53.483 54.000 -0.803 0.000 0.877 221 D CB 0.593 41.099 40.800 -0.491 0.000 1.082 221 D HN 0.740 nan 8.370 nan 0.000 0.537 222 A N 3.319 125.643 122.820 -0.828 0.000 2.586 222 A HA 0.514 4.834 4.320 -0.000 0.000 0.298 222 A C -0.576 176.813 177.584 -0.326 0.000 1.013 222 A CA -0.891 50.828 52.037 -0.530 0.000 0.707 222 A CB 0.274 18.966 19.000 -0.515 0.000 1.276 222 A HN 0.469 nan 8.150 nan 0.000 0.414 223 N N 1.963 120.569 118.700 -0.157 0.000 2.708 223 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 223 N C 0.274 175.747 175.510 -0.062 0.000 1.046 223 N CA 1.094 54.116 53.050 -0.046 0.000 0.715 223 N CB -1.002 37.524 38.487 0.065 0.000 0.895 223 N HN 0.875 nan 8.380 nan 0.000 0.545 224 N N -2.242 116.342 118.700 -0.194 0.000 2.765 224 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 224 N C -0.559 174.685 175.510 -0.444 0.000 1.063 224 N CA 1.469 54.266 53.050 -0.421 0.000 0.862 224 N CB -0.804 37.289 38.487 -0.656 0.000 1.145 224 N HN 0.695 nan 8.380 nan 0.000 0.581 225 I N 0.404 120.879 120.570 -0.159 0.000 2.378 225 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 225 I C -0.583 175.469 176.117 -0.108 0.000 0.992 225 I CA -0.831 60.465 61.300 -0.006 0.000 1.154 225 I CB 1.433 39.548 38.000 0.192 0.000 1.315 225 I HN -0.062 nan 8.210 nan 0.000 0.448 226 Y N 7.472 127.700 120.300 -0.120 0.000 2.326 226 Y HA 0.614 5.164 4.550 0.000 0.000 0.329 226 Y C -1.410 174.462 175.900 -0.047 0.000 0.973 226 Y CA -0.583 57.429 58.100 -0.146 0.000 1.162 226 Y CB 1.144 39.514 38.460 -0.150 0.000 1.147 226 Y HN 0.337 nan 8.280 nan 0.000 0.456 227 L N 5.754 126.744 121.223 -0.388 0.000 2.410 227 L HA 0.950 5.290 4.340 -0.000 0.000 0.270 227 L C -0.923 175.778 176.870 -0.282 0.000 0.983 227 L CA -0.973 53.785 54.840 -0.137 0.000 0.822 227 L CB 1.934 43.991 42.059 -0.003 0.000 1.285 227 L HN 0.734 nan 8.230 nan 0.000 0.409 228 A N 2.609 125.395 122.820 -0.055 0.000 2.572 228 A HA 0.980 5.300 4.320 -0.000 0.000 0.295 228 A C -1.510 176.160 177.584 0.144 0.000 1.072 228 A CA -0.336 51.712 52.037 0.018 0.000 0.691 228 A CB 2.138 21.195 19.000 0.095 0.000 1.291 228 A HN 0.798 nan 8.150 nan 0.000 0.404 229 A N 1.142 124.074 122.820 0.187 0.000 2.486 229 A HA 0.830 5.150 4.320 -0.000 0.000 0.300 229 A C -0.881 176.820 177.584 0.195 0.000 1.048 229 A CA -0.579 51.567 52.037 0.181 0.000 0.696 229 A CB 1.308 20.405 19.000 0.162 0.000 1.278 229 A HN 0.874 nan 8.150 nan 0.000 0.405 230 N N -0.443 118.355 118.700 0.163 0.000 2.242 230 N HA 0.673 5.413 4.740 -0.000 0.000 0.292 230 N C -1.917 173.691 175.510 0.164 0.000 1.125 230 N CA -0.347 52.783 53.050 0.135 0.000 0.783 230 N CB 2.309 40.839 38.487 0.072 0.000 1.558 230 N HN 0.684 nan 8.380 nan 0.000 0.472 231 Y N 0.455 120.781 120.300 0.043 0.000 2.442 231 Y HA 0.659 5.209 4.550 -0.000 0.000 0.330 231 Y C -0.884 174.986 175.900 -0.051 0.000 1.100 231 Y CA -0.389 57.720 58.100 0.014 0.000 1.034 231 Y CB 1.452 39.957 38.460 0.074 0.000 1.285 231 Y HN 0.592 nan 8.280 nan 0.000 0.440 232 G N 3.710 111.890 108.800 -1.033 0.000 2.645 232 G HA2 0.654 4.614 3.960 -0.000 0.000 0.292 232 G HA3 0.654 4.614 3.960 -0.000 0.000 0.292 232 G C -1.910 172.173 174.900 -1.362 0.000 1.415 232 G CA -0.982 43.483 45.100 -1.058 0.000 0.785 232 G HN 0.563 nan 8.290 nan 0.000 0.483 233 E N -1.222 118.066 120.200 -1.519 0.000 2.433 233 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 233 E C -1.177 175.016 176.600 -0.678 0.000 0.976 233 E CA -0.924 54.901 56.400 -0.958 0.000 0.793 233 E CB 2.708 31.962 29.700 -0.742 0.000 1.311 233 E HN 0.742 nan 8.360 nan 0.000 0.460 234 T N -0.882 113.483 114.554 -0.315 0.000 2.894 234 T HA 0.604 4.954 4.350 -0.000 0.000 0.309 234 T C -0.929 173.720 174.700 -0.084 0.000 1.208 234 T CA -1.167 60.828 62.100 -0.175 0.000 1.016 234 T CB 1.584 70.366 68.868 -0.144 0.000 1.192 234 T HN 0.174 nan 8.240 nan 0.000 0.491 235 R N 2.429 122.886 120.500 -0.071 0.000 2.437 235 R HA 0.450 4.790 4.340 -0.000 0.000 0.310 235 R C 0.005 176.234 176.300 -0.119 0.000 0.955 235 R CA -0.770 55.299 56.100 -0.052 0.000 0.851 235 R CB 0.698 30.988 30.300 -0.016 0.000 1.161 235 R HN 0.922 nan 8.270 nan 0.000 0.446 236 N N 1.425 120.079 118.700 -0.076 0.000 2.708 236 N HA -0.263 4.477 4.740 -0.000 0.000 0.251 236 N C 0.104 175.470 175.510 -0.241 0.000 1.017 236 N CA 1.170 54.165 53.050 -0.091 0.000 0.742 236 N CB -0.623 37.797 38.487 -0.111 0.000 0.943 236 N HN 0.745 nan 8.380 nan 0.000 0.539 237 A N -1.394 121.329 122.820 -0.162 0.000 2.141 237 A HA 0.137 4.457 4.320 -0.000 0.000 0.196 237 A C 0.790 178.404 177.584 0.049 0.000 1.502 237 A CA 0.265 52.185 52.037 -0.195 0.000 1.075 237 A CB 0.447 19.284 19.000 -0.273 0.000 1.217 237 A HN 0.188 nan 8.150 nan 0.000 0.477 238 T N 4.641 119.224 114.554 0.049 0.000 2.752 238 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 238 T C -2.663 172.035 174.700 -0.002 0.000 0.923 238 T CA -0.793 61.272 62.100 -0.058 0.000 1.112 238 T CB 0.813 69.641 68.868 -0.065 0.000 0.884 238 T HN 0.240 nan 8.240 nan 0.000 0.525 239 P HA 0.252 nan 4.420 nan 0.000 0.268 239 P C -0.499 176.620 177.300 -0.301 0.000 1.204 239 P CA -0.189 62.760 63.100 -0.252 0.000 0.768 239 P CB 0.430 31.948 31.700 -0.303 0.000 0.842 240 I N -0.949 119.448 120.570 -0.288 0.000 3.074 240 I HA 0.747 4.917 4.170 -0.000 0.000 0.310 240 I C -0.994 174.999 176.117 -0.207 0.000 1.153 240 I CA -0.867 60.315 61.300 -0.198 0.000 0.993 240 I CB 2.610 40.536 38.000 -0.124 0.000 1.237 240 I HN 0.084 nan 8.210 nan 0.000 0.443 241 T N 2.056 116.515 114.554 -0.159 0.000 2.956 241 T HA 0.320 4.670 4.350 -0.000 0.000 0.312 241 T C -1.092 173.524 174.700 -0.141 0.000 1.151 241 T CA -0.544 61.463 62.100 -0.155 0.000 1.024 241 T CB 1.444 70.215 68.868 -0.161 0.000 1.140 241 T HN 0.682 nan 8.240 nan 0.000 0.473 242 N N 2.262 120.885 118.700 -0.127 0.000 2.546 242 N HA 0.185 4.925 4.740 -0.000 0.000 0.238 242 N C 0.990 176.385 175.510 -0.191 0.000 0.984 242 N CA -0.491 52.485 53.050 -0.123 0.000 0.935 242 N CB 0.833 39.297 38.487 -0.037 0.000 1.122 242 N HN 0.428 nan 8.380 nan 0.000 0.510 243 K N 2.323 122.499 120.400 -0.373 0.000 2.281 243 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 243 K C 0.710 177.077 176.600 -0.389 0.000 1.046 243 K CA 1.294 57.311 56.287 -0.451 0.000 0.938 243 K CB 0.020 32.128 32.500 -0.653 0.000 0.737 243 K HN 0.459 nan 8.250 nan 0.000 0.458 244 F N 0.541 120.477 119.950 -0.023 0.000 2.188 244 F HA -0.062 4.465 4.527 -0.000 0.000 0.289 244 F C 2.672 178.460 175.800 -0.020 0.000 1.082 244 F CA 1.213 59.202 58.000 -0.019 0.000 1.282 244 F CB -1.321 37.671 39.000 -0.014 0.000 1.060 244 F HN -0.010 nan 8.300 nan 0.000 0.493 245 T N -2.907 111.735 114.554 0.146 0.000 3.118 245 T HA 0.008 4.358 4.350 -0.000 0.000 0.260 245 T C 0.769 175.479 174.700 0.018 0.000 1.139 245 T CA 0.682 62.825 62.100 0.071 0.000 1.085 245 T CB -0.915 67.984 68.868 0.052 0.000 0.934 245 T HN 0.329 nan 8.240 nan 0.000 0.518 246 N N 0.599 119.292 118.700 -0.013 0.000 2.735 246 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 246 N C -0.886 174.592 175.510 -0.053 0.000 1.083 246 N CA 0.980 54.004 53.050 -0.045 0.000 0.703 246 N CB -1.366 37.103 38.487 -0.029 0.000 1.005 246 N HN 0.511 nan 8.380 nan 0.000 0.550 247 T N -0.317 114.203 114.554 -0.056 0.000 2.945 247 T HA 0.737 5.087 4.350 -0.000 0.000 0.286 247 T C -0.046 174.594 174.700 -0.100 0.000 1.025 247 T CA -0.434 61.627 62.100 -0.064 0.000 1.039 247 T CB 1.772 70.615 68.868 -0.041 0.000 1.068 247 T HN 0.120 nan 8.240 nan 0.000 0.497 248 S N -0.524 115.102 115.700 -0.122 0.000 2.697 248 S HA 0.979 5.449 4.470 -0.000 0.000 0.289 248 S C 0.155 174.618 174.600 -0.229 0.000 1.149 248 S CA -0.376 57.712 58.200 -0.187 0.000 0.850 248 S CB 2.089 65.164 63.200 -0.208 0.000 1.151 248 S HN 1.212 nan 8.310 nan 0.000 0.491 249 G N 0.031 108.597 108.800 -0.389 0.000 2.534 249 G HA2 0.392 4.352 3.960 -0.000 0.000 0.142 249 G HA3 0.392 4.352 3.960 -0.000 0.000 0.142 249 G C -2.305 172.102 174.900 -0.821 0.000 1.178 249 G CA -0.652 44.150 45.100 -0.496 0.000 1.037 249 G HN 0.510 nan 8.290 nan 0.000 0.474 250 F N 0.891 120.809 119.950 -0.053 0.000 2.599 250 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 250 F C 0.616 176.381 175.800 -0.058 0.000 1.076 250 F CA -0.312 57.649 58.000 -0.066 0.000 0.937 250 F CB 2.305 41.279 39.000 -0.043 0.000 1.282 250 F HN 0.752 nan 8.300 nan 0.000 0.460 251 A N 1.861 124.749 122.820 0.115 0.000 2.450 251 A HA 0.222 4.542 4.320 -0.000 0.000 0.255 251 A C 1.038 178.653 177.584 0.052 0.000 1.096 251 A CA -0.375 51.691 52.037 0.048 0.000 0.778 251 A CB 0.023 19.029 19.000 0.011 0.000 1.031 251 A HN 0.885 nan 8.150 nan 0.000 0.494 252 N N 0.496 119.219 118.700 0.039 0.000 2.223 252 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 252 N C 0.330 175.847 175.510 0.011 0.000 1.016 252 N CA 1.204 54.271 53.050 0.028 0.000 0.863 252 N CB 0.078 38.582 38.487 0.028 0.000 0.983 252 N HN 0.516 nan 8.380 nan 0.000 0.429 253 K N -0.038 120.365 120.400 0.006 0.000 2.556 253 K HA 0.288 4.608 4.320 -0.000 0.000 0.274 253 K C -1.270 175.315 176.600 -0.025 0.000 0.966 253 K CA -0.302 55.980 56.287 -0.007 0.000 0.865 253 K CB 2.024 34.533 32.500 0.014 0.000 1.444 253 K HN 0.104 nan 8.250 nan 0.000 0.433 254 T N -0.795 113.722 114.554 -0.063 0.000 2.982 254 T HA 0.452 4.801 4.350 -0.000 0.000 0.321 254 T C -1.049 173.557 174.700 -0.156 0.000 1.229 254 T CA -0.817 61.232 62.100 -0.086 0.000 1.044 254 T CB 1.723 70.539 68.868 -0.086 0.000 1.184 254 T HN 0.344 nan 8.240 nan 0.000 0.477 255 Q N 1.603 121.321 119.800 -0.136 0.000 2.368 255 Q HA 0.475 4.815 4.340 -0.000 0.000 0.263 255 Q C -1.341 174.504 176.000 -0.258 0.000 1.009 255 Q CA -0.605 55.076 55.803 -0.204 0.000 0.818 255 Q CB 1.092 29.821 28.738 -0.015 0.000 1.239 255 Q HN 0.599 nan 8.270 nan 0.000 0.464 256 D N 2.229 122.348 120.400 -0.469 0.000 2.217 256 D HA 0.421 5.061 4.640 -0.000 0.000 0.243 256 D C -0.916 175.188 176.300 -0.327 0.000 1.054 256 D CA -0.321 53.470 54.000 -0.348 0.000 0.838 256 D CB 1.899 42.517 40.800 -0.303 0.000 1.162 256 D HN 0.131 nan 8.370 nan 0.000 0.472 257 V N 2.753 122.576 119.914 -0.151 0.000 2.638 257 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 257 V C -0.740 175.309 176.094 -0.075 0.000 1.052 257 V CA -0.809 61.482 62.300 -0.015 0.000 0.885 257 V CB 2.136 34.021 31.823 0.104 0.000 0.999 257 V HN 0.349 nan 8.190 nan 0.000 0.424 258 L N 5.701 126.923 121.223 -0.001 0.000 2.408 258 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 258 L C -0.726 176.194 176.870 0.083 0.000 0.986 258 L CA -0.349 54.484 54.840 -0.012 0.000 0.820 258 L CB 1.946 44.008 42.059 0.004 0.000 1.303 258 L HN 0.526 nan 8.230 nan 0.000 0.411 259 L N 3.400 124.684 121.223 0.101 0.000 2.436 259 L HA 0.789 5.129 4.340 -0.000 0.000 0.268 259 L C -0.856 176.111 176.870 0.161 0.000 0.974 259 L CA -0.752 54.181 54.840 0.155 0.000 0.826 259 L CB 2.676 44.853 42.059 0.196 0.000 1.291 259 L HN 0.227 nan 8.230 nan 0.000 0.406 260 V N 1.202 121.220 119.914 0.173 0.000 2.876 260 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 260 V C -0.470 175.736 176.094 0.187 0.000 1.085 260 V CA -0.639 61.775 62.300 0.189 0.000 0.945 260 V CB 1.941 33.905 31.823 0.234 0.000 1.017 260 V HN 0.828 nan 8.190 nan 0.000 0.428 261 A N 3.577 126.501 122.820 0.174 0.000 2.446 261 A HA 0.824 5.144 4.320 -0.000 0.000 0.282 261 A C -0.910 176.759 177.584 0.141 0.000 1.102 261 A CA -0.492 51.637 52.037 0.153 0.000 0.737 261 A CB 1.358 20.434 19.000 0.127 0.000 1.212 261 A HN 0.805 nan 8.150 nan 0.000 0.434 262 Q N 0.625 120.518 119.800 0.154 0.000 2.345 262 Q HA 0.514 4.854 4.340 -0.000 0.000 0.275 262 Q C -1.962 174.090 176.000 0.087 0.000 1.063 262 Q CA -0.654 55.204 55.803 0.092 0.000 0.819 262 Q CB 3.074 31.837 28.738 0.042 0.000 1.356 262 Q HN 0.737 nan 8.270 nan 0.000 0.418 263 Y N 1.164 121.397 120.300 -0.112 0.000 2.391 263 Y HA 0.345 4.894 4.550 -0.000 0.000 0.341 263 Y C -1.057 174.669 175.900 -0.291 0.000 0.965 263 Y CA -0.742 57.255 58.100 -0.171 0.000 1.067 263 Y CB 1.991 40.333 38.460 -0.197 0.000 1.199 263 Y HN 0.546 nan 8.280 nan 0.000 0.450 264 Q N 5.566 124.792 119.800 -0.956 0.000 2.421 264 Q HA 0.351 4.691 4.340 -0.000 0.000 0.242 264 Q C -1.704 174.024 176.000 -0.453 0.000 1.024 264 Q CA -0.272 55.168 55.803 -0.605 0.000 0.891 264 Q CB -0.090 28.382 28.738 -0.443 0.000 1.222 264 Q HN 0.512 nan 8.270 nan 0.000 0.483 265 F N 1.575 121.436 119.950 -0.148 0.000 2.485 265 F HA 0.059 4.586 4.527 -0.000 0.000 0.327 265 F C 1.270 177.042 175.800 -0.046 0.000 1.203 265 F CA -0.323 57.699 58.000 0.037 0.000 1.295 265 F CB 0.523 39.471 39.000 -0.086 0.000 1.191 265 F HN 0.582 nan 8.300 nan 0.000 0.588 266 D N 0.954 121.584 120.400 0.384 0.000 2.123 266 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 266 D C 1.870 178.319 176.300 0.249 0.000 0.976 266 D CA 1.422 55.567 54.000 0.241 0.000 0.831 266 D CB -0.451 40.492 40.800 0.238 0.000 0.974 266 D HN 0.471 nan 8.370 nan 0.000 0.469 267 F N -0.805 119.235 119.950 0.151 0.000 2.771 267 F HA 0.351 4.878 4.527 -0.000 0.000 0.299 267 F C 1.581 177.496 175.800 0.191 0.000 1.177 267 F CA 0.450 58.545 58.000 0.158 0.000 1.450 267 F CB -0.404 38.690 39.000 0.156 0.000 1.114 267 F HN 0.048 nan 8.300 nan 0.000 0.587 268 G N 0.193 108.878 108.800 -0.191 0.000 2.316 268 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 268 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 268 G C -0.263 174.485 174.900 -0.254 0.000 0.999 268 G CA -0.212 44.701 45.100 -0.312 0.000 0.649 268 G HN 0.434 nan 8.290 nan 0.000 0.489 269 L N 1.786 122.822 121.223 -0.312 0.000 2.410 269 L HA 0.714 5.054 4.340 -0.000 0.000 0.273 269 L C 0.724 177.512 176.870 -0.136 0.000 1.152 269 L CA 0.049 54.842 54.840 -0.078 0.000 0.855 269 L CB 0.705 42.711 42.059 -0.087 0.000 1.129 269 L HN 0.260 nan 8.230 nan 0.000 0.463 270 R N 6.936 127.401 120.500 -0.057 0.000 2.629 270 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 270 R C -2.660 173.596 176.300 -0.074 0.000 1.719 270 R CA -1.609 54.428 56.100 -0.106 0.000 1.472 270 R CB 0.893 31.224 30.300 0.052 0.000 1.237 270 R HN 0.470 nan 8.270 nan 0.000 0.589 271 P HA 0.027 nan 4.420 nan 0.000 0.270 271 P C -0.757 176.537 177.300 -0.010 0.000 1.223 271 P CA -0.054 63.023 63.100 -0.038 0.000 0.785 271 P CB 1.565 33.237 31.700 -0.047 0.000 0.923 272 S N 1.262 116.982 115.700 0.033 0.000 2.549 272 S HA 0.696 5.166 4.470 -0.000 0.000 0.280 272 S C -1.269 173.388 174.600 0.094 0.000 1.109 272 S CA -0.693 57.541 58.200 0.056 0.000 0.905 272 S CB 0.536 63.764 63.200 0.047 0.000 1.081 272 S HN 0.239 nan 8.310 nan 0.000 0.477 273 I N 2.626 123.266 120.570 0.117 0.000 2.607 273 I HA 0.767 4.937 4.170 -0.000 0.000 0.290 273 I C -0.293 175.933 176.117 0.183 0.000 1.129 273 I CA -0.322 61.069 61.300 0.152 0.000 1.042 273 I CB 1.356 39.433 38.000 0.129 0.000 1.242 273 I HN 0.894 nan 8.210 nan 0.000 0.421 274 A N 5.452 128.415 122.820 0.238 0.000 2.610 274 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 274 A C -2.408 175.347 177.584 0.285 0.000 1.086 274 A CA -0.485 51.692 52.037 0.235 0.000 0.677 274 A CB 2.132 21.247 19.000 0.191 0.000 1.278 274 A HN 0.547 nan 8.150 nan 0.000 0.414 275 Y N 0.347 120.647 120.300 0.000 0.000 2.406 275 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 275 Y C -0.630 175.073 175.900 -0.329 0.000 0.975 275 Y CA -0.386 57.585 58.100 -0.214 0.000 1.056 275 Y CB 2.383 40.756 38.460 -0.145 0.000 1.210 275 Y HN 0.674 nan 8.280 nan 0.000 0.448 276 T N 6.719 120.480 114.554 -1.320 0.000 2.879 276 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 276 T C -1.408 172.566 174.700 -1.211 0.000 0.993 276 T CA -0.937 60.502 62.100 -1.102 0.000 0.975 276 T CB 1.174 69.368 68.868 -1.124 0.000 0.981 276 T HN 0.525 nan 8.240 nan 0.000 0.439 277 K N 1.975 121.924 120.400 -0.753 0.000 2.615 277 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 277 K C -1.353 175.095 176.600 -0.253 0.000 0.977 277 K CA -0.425 55.561 56.287 -0.502 0.000 0.833 277 K CB 1.564 33.811 32.500 -0.422 0.000 1.208 277 K HN 0.579 nan 8.250 nan 0.000 0.443 278 S N 3.782 119.377 115.700 -0.175 0.000 2.478 278 S HA 0.408 4.878 4.470 -0.000 0.000 0.312 278 S C -1.455 173.110 174.600 -0.060 0.000 1.094 278 S CA -0.731 57.408 58.200 -0.102 0.000 1.081 278 S CB 0.743 63.914 63.200 -0.049 0.000 1.007 278 S HN 0.616 nan 8.310 nan 0.000 0.475 279 K N 3.799 124.168 120.400 -0.051 0.000 2.426 279 K HA 0.721 5.041 4.320 -0.000 0.000 0.254 279 K C -0.752 175.836 176.600 -0.019 0.000 0.936 279 K CA -0.712 55.562 56.287 -0.022 0.000 0.801 279 K CB 1.559 34.055 32.500 -0.007 0.000 1.139 279 K HN 0.616 nan 8.250 nan 0.000 0.424 280 A N 4.186 127.002 122.820 -0.007 0.000 2.316 280 A HA 0.469 4.789 4.320 -0.000 0.000 0.284 280 A C -0.827 176.760 177.584 0.005 0.000 1.115 280 A CA -0.479 51.555 52.037 -0.005 0.000 0.812 280 A CB 0.529 19.528 19.000 -0.002 0.000 1.064 280 A HN 0.812 nan 8.150 nan 0.000 0.489 281 K N 0.738 121.143 120.400 0.008 0.000 2.385 281 K HA 0.454 4.774 4.320 -0.000 0.000 0.248 281 K C -1.199 175.412 176.600 0.019 0.000 0.955 281 K CA -0.888 55.410 56.287 0.018 0.000 0.816 281 K CB 1.609 34.123 32.500 0.023 0.000 1.250 281 K HN 0.632 nan 8.250 nan 0.000 0.434 282 D N -0.027 120.387 120.400 0.023 0.000 2.945 282 D HA -0.133 4.507 4.640 -0.000 0.000 0.225 282 D C -0.434 175.879 176.300 0.022 0.000 1.158 282 D CA 0.682 54.696 54.000 0.023 0.000 0.805 282 D CB -1.499 39.316 40.800 0.026 0.000 1.098 282 D HN 0.145 nan 8.370 nan 0.000 0.426 283 V N 1.998 121.923 119.914 0.020 0.000 2.479 283 V HA -0.024 4.096 4.120 -0.000 0.000 0.281 283 V C 1.169 177.274 176.094 0.018 0.000 1.031 283 V CA -0.336 61.975 62.300 0.017 0.000 1.038 283 V CB 0.802 32.633 31.823 0.014 0.000 0.981 283 V HN 0.076 nan 8.190 nan 0.000 0.478 284 E N 4.493 124.704 120.200 0.017 0.000 2.652 284 E HA 0.002 4.352 4.350 -0.000 0.000 0.255 284 E C 1.287 177.898 176.600 0.018 0.000 0.952 284 E CA 0.758 57.169 56.400 0.017 0.000 0.947 284 E CB -0.242 29.468 29.700 0.015 0.000 0.912 284 E HN 1.084 nan 8.360 nan 0.000 0.489 285 G N 2.895 111.706 108.800 0.019 0.000 2.220 285 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.269 285 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.269 285 G C 0.729 175.643 174.900 0.023 0.000 0.977 285 G CA 0.574 45.686 45.100 0.019 0.000 0.634 285 G HN 0.585 nan 8.290 nan 0.000 0.539 286 I N -1.304 119.281 120.570 0.025 0.000 3.518 286 I HA 0.455 4.625 4.170 -0.000 0.000 0.260 286 I C 2.161 178.293 176.117 0.026 0.000 1.148 286 I CA 1.046 62.363 61.300 0.029 0.000 1.440 286 I CB 0.284 38.305 38.000 0.035 0.000 1.485 286 I HN 0.827 nan 8.210 nan 0.000 0.456 287 G N 1.136 109.951 108.800 0.024 0.000 3.355 287 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.247 287 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.247 287 G C -0.810 174.104 174.900 0.024 0.000 1.818 287 G CA -0.237 44.877 45.100 0.024 0.000 1.309 287 G HN 0.250 nan 8.290 nan 0.000 0.546 288 D N 1.243 121.659 120.400 0.026 0.000 2.344 288 D HA 0.619 5.259 4.640 -0.000 0.000 0.239 288 D C -0.040 176.276 176.300 0.027 0.000 1.064 288 D CA 0.039 54.054 54.000 0.026 0.000 0.829 288 D CB 1.885 42.702 40.800 0.029 0.000 1.129 288 D HN 0.704 nan 8.370 nan 0.000 0.506 289 V N 0.758 120.686 119.914 0.023 0.000 2.789 289 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 289 V C -0.396 175.709 176.094 0.019 0.000 1.073 289 V CA -1.098 61.217 62.300 0.025 0.000 0.921 289 V CB 2.487 34.325 31.823 0.025 0.000 1.009 289 V HN 0.252 nan 8.190 nan 0.000 0.426 290 D N 2.578 122.991 120.400 0.023 0.000 2.277 290 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 290 D C 0.840 177.150 176.300 0.016 0.000 1.134 290 D CA -0.073 53.936 54.000 0.014 0.000 0.863 290 D CB 2.043 42.854 40.800 0.017 0.000 1.143 290 D HN 0.452 nan 8.370 nan 0.000 0.458 291 L N 1.211 122.441 121.223 0.012 0.000 2.253 291 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 291 L C 0.390 177.288 176.870 0.048 0.000 1.078 291 L CA 0.512 55.368 54.840 0.027 0.000 0.805 291 L CB 0.250 42.331 42.059 0.037 0.000 0.963 291 L HN 0.120 nan 8.230 nan 0.000 0.459 292 V N -0.106 119.824 119.914 0.027 0.000 2.932 292 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 292 V C -1.274 174.776 176.094 -0.072 0.000 1.147 292 V CA -0.791 61.539 62.300 0.051 0.000 0.951 292 V CB 2.198 34.061 31.823 0.067 0.000 1.031 292 V HN 0.229 nan 8.190 nan 0.000 0.426 293 N N 3.070 121.736 118.700 -0.057 0.000 2.718 293 N HA 0.524 5.264 4.740 -0.000 0.000 0.260 293 N C -1.564 173.872 175.510 -0.123 0.000 1.089 293 N CA -0.359 52.547 53.050 -0.239 0.000 1.021 293 N CB 2.003 40.429 38.487 -0.103 0.000 1.618 293 N HN 0.791 nan 8.380 nan 0.000 0.554 294 Y N 0.519 120.588 120.300 -0.385 0.000 2.891 294 Y HA 0.659 5.209 4.550 0.000 0.000 0.361 294 Y C -2.159 173.506 175.900 -0.392 0.000 1.255 294 Y CA -1.305 56.621 58.100 -0.289 0.000 1.103 294 Y CB 0.458 38.741 38.460 -0.295 0.000 1.454 294 Y HN 0.135 nan 8.280 nan 0.000 0.449 295 F N 1.180 121.383 119.950 0.420 0.000 2.561 295 F HA 0.648 5.175 4.527 0.000 0.000 0.321 295 F C -0.168 175.863 175.800 0.384 0.000 1.065 295 F CA -0.775 57.449 58.000 0.374 0.000 0.934 295 F CB 2.199 41.357 39.000 0.263 0.000 1.215 295 F HN 0.609 nan 8.300 nan 0.000 0.471 296 E N 1.675 122.180 120.200 0.509 0.000 2.266 296 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 296 E C -2.039 174.735 176.600 0.289 0.000 0.879 296 E CA -0.537 56.075 56.400 0.353 0.000 0.762 296 E CB 2.519 32.407 29.700 0.314 0.000 1.199 296 E HN 0.445 nan 8.360 nan 0.000 0.422 297 V N 2.649 122.718 119.914 0.259 0.000 2.525 297 V HA 0.763 4.883 4.120 -0.000 0.000 0.299 297 V C 0.172 176.377 176.094 0.185 0.000 1.034 297 V CA -0.226 62.183 62.300 0.182 0.000 0.863 297 V CB 1.572 33.465 31.823 0.117 0.000 0.999 297 V HN 0.758 nan 8.190 nan 0.000 0.423 298 G N 2.865 111.748 108.800 0.138 0.000 2.682 298 G HA2 0.929 4.889 3.960 -0.000 0.000 0.290 298 G HA3 0.929 4.889 3.960 -0.000 0.000 0.290 298 G C -1.461 173.493 174.900 0.090 0.000 1.425 298 G CA -0.214 44.963 45.100 0.129 0.000 0.807 298 G HN 1.293 nan 8.290 nan 0.000 0.482 299 A N -0.201 122.674 122.820 0.092 0.000 2.512 299 A HA 0.743 5.063 4.320 -0.000 0.000 0.294 299 A C -0.608 177.024 177.584 0.080 0.000 1.054 299 A CA -0.433 51.646 52.037 0.070 0.000 0.756 299 A CB 1.255 20.303 19.000 0.079 0.000 1.293 299 A HN 0.999 nan 8.150 nan 0.000 0.395 300 T N 1.777 116.341 114.554 0.017 0.000 2.797 300 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 300 T C -1.104 173.535 174.700 -0.102 0.000 0.991 300 T CA -0.086 61.967 62.100 -0.078 0.000 0.979 300 T CB 0.950 69.624 68.868 -0.323 0.000 0.943 300 T HN 0.641 nan 8.240 nan 0.000 0.444 301 Y N 3.535 123.697 120.300 -0.230 0.000 2.388 301 Y HA 0.487 5.038 4.550 0.001 0.000 0.328 301 Y C -1.427 174.283 175.900 -0.316 0.000 0.963 301 Y CA -1.693 56.265 58.100 -0.237 0.000 1.240 301 Y CB 0.215 38.523 38.460 -0.253 0.000 1.118 301 Y HN 0.586 nan 8.280 nan 0.000 0.484 302 Y N 6.477 126.324 120.300 -0.755 0.000 2.359 302 Y HA 0.175 4.725 4.550 0.000 0.000 0.334 302 Y C 0.335 175.745 175.900 -0.817 0.000 1.058 302 Y CA -0.127 57.656 58.100 -0.529 0.000 1.244 302 Y CB 0.324 38.599 38.460 -0.308 0.000 1.187 302 Y HN 0.633 nan 8.280 nan 0.000 0.510 303 F N 1.341 121.151 119.950 -0.233 0.000 2.103 303 F HA -0.049 4.478 4.527 -0.001 0.000 0.278 303 F C 1.144 176.918 175.800 -0.043 0.000 1.176 303 F CA 0.806 58.738 58.000 -0.113 0.000 1.116 303 F CB -0.450 38.584 39.000 0.055 0.000 1.030 303 F HN 0.542 nan 8.300 nan 0.000 0.498 304 N N 0.165 119.016 118.700 0.252 0.000 2.867 304 N HA 0.185 4.925 4.740 -0.000 0.000 0.326 304 N C -0.004 175.570 175.510 0.106 0.000 1.355 304 N CA -0.459 52.670 53.050 0.131 0.000 0.830 304 N CB -0.244 38.315 38.487 0.121 0.000 1.152 304 N HN 0.165 nan 8.380 nan 0.000 0.569 305 K N -1.832 118.604 120.400 0.060 0.000 2.487 305 K HA 0.216 4.536 4.320 -0.000 0.000 0.192 305 K C -0.328 176.288 176.600 0.027 0.000 1.027 305 K CA 0.608 56.915 56.287 0.033 0.000 1.054 305 K CB -0.475 32.024 32.500 -0.001 0.000 0.824 305 K HN 0.465 nan 8.250 nan 0.000 0.510 306 N N 0.083 118.798 118.700 0.025 0.000 2.365 306 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 306 N C -1.362 174.106 175.510 -0.069 0.000 1.287 306 N CA -0.329 52.669 53.050 -0.087 0.000 0.882 306 N CB 0.812 39.235 38.487 -0.106 0.000 1.250 306 N HN 0.027 nan 8.380 nan 0.000 0.507 307 M N 0.768 120.412 119.600 0.073 0.000 2.490 307 M HA 0.451 4.931 4.480 -0.000 0.000 0.286 307 M C -1.780 174.683 176.300 0.271 0.000 1.185 307 M CA -0.328 55.056 55.300 0.139 0.000 0.912 307 M CB 1.878 34.543 32.600 0.109 0.000 1.744 307 M HN 0.095 nan 8.290 nan 0.000 0.494 308 S N 0.349 116.214 115.700 0.274 0.000 2.643 308 S HA 0.973 5.443 4.470 -0.000 0.000 0.266 308 S C -1.276 173.446 174.600 0.204 0.000 1.130 308 S CA -0.348 57.971 58.200 0.198 0.000 0.817 308 S CB 1.638 64.735 63.200 -0.172 0.000 1.107 308 S HN 1.149 nan 8.310 nan 0.000 0.471 309 T N -0.730 113.897 114.554 0.122 0.000 2.885 309 T HA 0.791 5.141 4.350 -0.000 0.000 0.322 309 T C -1.593 173.140 174.700 0.056 0.000 1.387 309 T CA -0.844 61.280 62.100 0.039 0.000 1.041 309 T CB 1.140 70.111 68.868 0.172 0.000 1.287 309 T HN 1.779 nan 8.240 nan 0.000 0.491 310 Y N -1.584 118.728 120.300 0.020 0.000 2.609 310 Y HA 0.819 5.369 4.550 0.000 0.000 0.336 310 Y C -1.854 174.076 175.900 0.050 0.000 1.129 310 Y CA -1.637 56.462 58.100 -0.001 0.000 1.040 310 Y CB 0.914 39.338 38.460 -0.060 0.000 1.310 310 Y HN 0.586 nan 8.280 nan 0.000 0.460 311 V N 2.161 122.254 119.914 0.298 0.000 2.531 311 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 311 V C -1.360 174.897 176.094 0.272 0.000 1.034 311 V CA -0.442 62.010 62.300 0.253 0.000 0.865 311 V CB 1.645 33.573 31.823 0.174 0.000 0.995 311 V HN 0.830 nan 8.190 nan 0.000 0.424 312 D N 2.507 123.085 120.400 0.296 0.000 2.649 312 D HA 0.421 5.061 4.640 -0.000 0.000 0.249 312 D C -1.706 174.807 176.300 0.356 0.000 1.112 312 D CA -0.242 53.925 54.000 0.278 0.000 0.850 312 D CB 1.979 42.871 40.800 0.154 0.000 1.399 312 D HN 0.475 nan 8.370 nan 0.000 0.503 313 Y N 4.175 124.576 120.300 0.168 0.000 2.350 313 Y HA 0.446 4.996 4.550 -0.000 0.000 0.338 313 Y C -0.979 174.909 175.900 -0.021 0.000 0.961 313 Y CA -0.904 57.246 58.100 0.085 0.000 1.100 313 Y CB 0.923 39.425 38.460 0.069 0.000 1.179 313 Y HN 0.244 nan 8.280 nan 0.000 0.454 314 I N 8.234 128.474 120.570 -0.549 0.000 2.330 314 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 314 I C -0.638 175.235 176.117 -0.407 0.000 1.025 314 I CA -0.718 60.220 61.300 -0.604 0.000 1.197 314 I CB 0.882 38.141 38.000 -1.235 0.000 1.358 314 I HN 0.569 nan 8.210 nan 0.000 0.467 315 I N 6.213 126.822 120.570 0.065 0.000 2.260 315 I HA 0.077 4.247 4.170 -0.000 0.000 0.297 315 I C 0.810 177.022 176.117 0.159 0.000 1.143 315 I CA 0.012 61.453 61.300 0.236 0.000 1.271 315 I CB -0.577 37.677 38.000 0.423 0.000 1.461 315 I HN 0.369 nan 8.210 nan 0.000 0.530 316 N N 4.977 123.681 118.700 0.007 0.000 2.416 316 N HA -0.009 4.731 4.740 -0.000 0.000 0.271 316 N C 0.925 176.507 175.510 0.119 0.000 1.245 316 N CA 0.274 53.341 53.050 0.029 0.000 0.940 316 N CB 0.702 39.174 38.487 -0.025 0.000 1.175 316 N HN 0.354 nan 8.380 nan 0.000 0.483 317 Q N 2.512 122.403 119.800 0.151 0.000 2.432 317 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 317 Q C 0.217 176.281 176.000 0.107 0.000 0.945 317 Q CA 0.228 56.121 55.803 0.149 0.000 0.924 317 Q CB 0.305 29.128 28.738 0.142 0.000 1.016 317 Q HN 0.619 nan 8.270 nan 0.000 0.503 318 I N 2.312 122.938 120.570 0.093 0.000 2.683 318 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 318 I C 0.627 176.790 176.117 0.076 0.000 1.175 318 I CA 0.312 61.659 61.300 0.079 0.000 1.429 318 I CB 0.104 38.151 38.000 0.079 0.000 1.371 318 I HN -0.067 nan 8.210 nan 0.000 0.569 319 D N 3.570 124.014 120.400 0.072 0.000 2.387 319 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 319 D C 1.183 177.526 176.300 0.071 0.000 1.141 319 D CA -0.127 53.915 54.000 0.069 0.000 0.987 319 D CB 1.429 42.268 40.800 0.065 0.000 1.116 319 D HN 0.560 nan 8.370 nan 0.000 0.491 320 S N -0.024 115.716 115.700 0.067 0.000 2.402 320 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 320 S C 1.101 175.754 174.600 0.088 0.000 1.021 320 S CA 0.747 58.992 58.200 0.075 0.000 0.974 320 S CB -0.107 63.130 63.200 0.062 0.000 0.800 320 S HN 0.605 nan 8.310 nan 0.000 0.484 321 D N 1.837 122.279 120.400 0.070 0.000 2.358 321 D HA -0.082 4.558 4.640 -0.000 0.000 0.241 321 D C 0.268 176.625 176.300 0.095 0.000 1.094 321 D CA -0.150 53.889 54.000 0.064 0.000 0.907 321 D CB -1.029 39.794 40.800 0.039 0.000 0.893 321 D HN 0.339 nan 8.370 nan 0.000 0.528 322 N N 1.809 120.581 118.700 0.119 0.000 2.365 322 N HA -0.110 4.630 4.740 -0.000 0.000 0.265 322 N C 1.000 176.637 175.510 0.212 0.000 1.288 322 N CA 0.013 53.140 53.050 0.128 0.000 0.869 322 N CB 0.847 39.392 38.487 0.097 0.000 1.071 322 N HN 0.001 nan 8.380 nan 0.000 0.480 323 K N 3.908 124.408 120.400 0.166 0.000 2.063 323 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 323 K C 1.594 178.355 176.600 0.269 0.000 1.048 323 K CA 1.090 57.505 56.287 0.214 0.000 0.928 323 K CB -0.150 32.420 32.500 0.116 0.000 0.713 323 K HN 0.625 nan 8.250 nan 0.000 0.442 324 L N -0.092 121.195 121.223 0.106 0.000 2.552 324 L HA 0.009 4.349 4.340 -0.000 0.000 0.227 324 L C 0.959 177.705 176.870 -0.207 0.000 1.146 324 L CA 0.584 55.412 54.840 -0.019 0.000 0.858 324 L CB -0.381 41.655 42.059 -0.038 0.000 0.969 324 L HN 0.425 nan 8.230 nan 0.000 0.451 325 G N 0.303 109.021 108.800 -0.137 0.000 2.149 325 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 325 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 325 G C 0.182 174.972 174.900 -0.183 0.000 1.018 325 G CA 0.041 44.920 45.100 -0.368 0.000 0.728 325 G HN 0.089 nan 8.290 nan 0.000 0.508 326 V N 0.423 120.294 119.914 -0.071 0.000 2.843 326 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 326 V C 1.708 177.794 176.094 -0.014 0.000 1.065 326 V CA 0.306 62.579 62.300 -0.044 0.000 1.116 326 V CB 1.070 32.889 31.823 -0.006 0.000 0.968 326 V HN 0.864 nan 8.190 nan 0.000 0.487 327 G N 2.062 110.850 108.800 -0.020 0.000 2.491 327 G HA2 0.342 4.302 3.960 -0.000 0.000 0.242 327 G HA3 0.342 4.302 3.960 -0.000 0.000 0.242 327 G C 0.796 175.715 174.900 0.031 0.000 1.266 327 G CA 0.285 45.385 45.100 -0.001 0.000 0.844 327 G HN 1.059 nan 8.290 nan 0.000 0.571 328 S N 0.122 115.844 115.700 0.037 0.000 2.540 328 S HA 0.150 4.620 4.470 -0.000 0.000 0.222 328 S C 0.237 174.860 174.600 0.039 0.000 1.008 328 S CA -0.317 57.912 58.200 0.049 0.000 0.939 328 S CB 0.381 63.615 63.200 0.056 0.000 0.865 328 S HN 0.474 nan 8.310 nan 0.000 0.499 329 D N 2.706 123.120 120.400 0.024 0.000 2.358 329 D HA 0.380 5.020 4.640 -0.000 0.000 0.244 329 D C -0.490 175.791 176.300 -0.033 0.000 1.163 329 D CA -0.009 53.996 54.000 0.008 0.000 0.945 329 D CB 0.534 41.340 40.800 0.010 0.000 1.152 329 D HN 0.202 nan 8.370 nan 0.000 0.451 330 D N -0.437 119.922 120.400 -0.069 0.000 2.387 330 D HA 0.475 5.115 4.640 -0.000 0.000 0.251 330 D C -0.157 176.005 176.300 -0.231 0.000 1.141 330 D CA 0.037 53.914 54.000 -0.205 0.000 0.987 330 D CB 0.992 41.641 40.800 -0.252 0.000 1.116 330 D HN 0.089 nan 8.370 nan 0.000 0.491 331 T N -0.403 113.908 114.554 -0.405 0.000 2.916 331 T HA 0.532 4.882 4.350 -0.000 0.000 0.305 331 T C -0.905 173.580 174.700 -0.358 0.000 1.119 331 T CA -0.640 61.270 62.100 -0.316 0.000 1.008 331 T CB 1.719 70.366 68.868 -0.369 0.000 1.129 331 T HN 0.047 nan 8.240 nan 0.000 0.480 332 V N 1.539 121.427 119.914 -0.044 0.000 2.577 332 V HA 0.824 4.944 4.120 -0.000 0.000 0.303 332 V C -0.203 176.093 176.094 0.336 0.000 1.042 332 V CA -0.923 61.470 62.300 0.154 0.000 0.872 332 V CB 1.536 33.506 31.823 0.244 0.000 0.998 332 V HN 1.147 nan 8.190 nan 0.000 0.423 333 A N 4.126 127.144 122.820 0.330 0.000 2.325 333 A HA 0.931 5.251 4.320 -0.000 0.000 0.333 333 A C -0.812 176.987 177.584 0.358 0.000 1.155 333 A CA -0.618 51.590 52.037 0.286 0.000 0.814 333 A CB 1.710 20.691 19.000 -0.032 0.000 1.206 333 A HN 0.845 nan 8.150 nan 0.000 0.482 334 V N 2.045 122.172 119.914 0.355 0.000 2.498 334 V HA 0.610 4.730 4.120 -0.000 0.000 0.283 334 V C 0.488 176.571 176.094 -0.020 0.000 1.015 334 V CA 0.009 62.427 62.300 0.196 0.000 0.867 334 V CB 1.258 33.278 31.823 0.328 0.000 1.025 334 V HN 1.251 nan 8.190 nan 0.000 0.441 335 G N 3.299 111.797 108.800 -0.503 0.000 2.511 335 G HA2 0.858 4.818 3.960 -0.000 0.000 0.318 335 G HA3 0.858 4.818 3.960 -0.000 0.000 0.318 335 G C -1.297 173.259 174.900 -0.573 0.000 1.210 335 G CA -0.756 43.950 45.100 -0.657 0.000 0.969 335 G HN 0.743 nan 8.290 nan 0.000 0.484 336 I N 0.732 121.127 120.570 -0.292 0.000 2.500 336 I HA 0.561 4.731 4.170 -0.000 0.000 0.286 336 I C -1.410 174.663 176.117 -0.074 0.000 1.063 336 I CA -0.793 60.431 61.300 -0.127 0.000 1.062 336 I CB 1.744 39.718 38.000 -0.045 0.000 1.223 336 I HN 0.228 nan 8.210 nan 0.000 0.435 337 V N 7.839 127.745 119.914 -0.014 0.000 2.448 337 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 337 V C -0.881 175.254 176.094 0.068 0.000 1.025 337 V CA -0.623 61.693 62.300 0.026 0.000 0.859 337 V CB 1.442 33.301 31.823 0.060 0.000 0.988 337 V HN 0.656 nan 8.190 nan 0.000 0.431 338 Y N 5.277 125.582 120.300 0.008 0.000 2.387 338 Y HA 0.736 5.286 4.550 -0.000 0.000 0.336 338 Y C 0.030 175.985 175.900 0.092 0.000 1.067 338 Y CA -0.309 57.816 58.100 0.043 0.000 1.114 338 Y CB 1.580 40.055 38.460 0.025 0.000 1.208 338 Y HN 0.808 nan 8.280 nan 0.000 0.458 339 Q N 4.718 123.911 119.800 -1.012 0.000 2.814 339 Q HA 0.701 5.040 4.340 -0.000 0.000 0.322 339 Q C -1.850 173.933 176.000 -0.361 0.000 0.888 339 Q CA -0.989 54.531 55.803 -0.472 0.000 0.768 339 Q CB 2.937 31.556 28.738 -0.199 0.000 1.443 339 Q HN 0.757 nan 8.270 nan 0.000 0.497 340 F N 0.000 119.851 119.950 -0.165 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 340 F CB 0.000 39.048 39.000 0.081 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574