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 1gfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GPVGGVATYR 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 0.000 177.706 177.584 0.203 0.000 1.274 1 A CA 0.000 52.180 52.037 0.238 0.000 0.836 1 A CB 0.000 19.218 19.000 0.364 0.000 0.831 2 E N 2.341 122.631 120.200 0.150 0.000 1.814 2 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 2 E C 0.894 177.579 176.600 0.142 0.000 1.179 2 E CA -0.059 56.423 56.400 0.136 0.000 0.972 2 E CB -0.270 29.485 29.700 0.092 0.000 1.077 2 E HN 0.616 nan 8.360 nan 0.000 0.417 3 I N 1.799 122.477 120.570 0.180 0.000 3.251 3 I HA 0.146 4.316 4.170 -0.000 0.000 0.277 3 I C -0.173 176.078 176.117 0.224 0.000 1.268 3 I CA 0.097 61.504 61.300 0.179 0.000 1.449 3 I CB 0.029 38.139 38.000 0.183 0.000 1.083 3 I HN 0.296 nan 8.210 nan 0.000 0.464 4 Y N 1.694 122.030 120.300 0.061 0.000 2.479 4 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 4 Y C -1.559 174.368 175.900 0.044 0.000 1.055 4 Y CA -1.359 56.767 58.100 0.043 0.000 1.023 4 Y CB 1.458 39.936 38.460 0.029 0.000 1.287 4 Y HN 0.096 nan 8.280 nan 0.000 0.447 5 N N 4.854 123.188 118.700 -0.610 0.000 3.112 5 N HA 0.269 5.008 4.740 -0.000 0.000 0.231 5 N C -2.319 172.907 175.510 -0.473 0.000 1.385 5 N CA -0.412 52.418 53.050 -0.368 0.000 0.790 5 N CB 0.589 38.992 38.487 -0.138 0.000 1.563 5 N HN 0.557 nan 8.380 nan 0.000 0.613 6 K N 1.489 121.600 120.400 -0.483 0.000 2.557 6 K HA 0.313 4.633 4.320 -0.000 0.000 0.261 6 K C -0.995 175.570 176.600 -0.057 0.000 0.932 6 K CA -0.420 55.707 56.287 -0.267 0.000 0.829 6 K CB 1.356 33.660 32.500 -0.327 0.000 1.358 6 K HN 0.430 nan 8.250 nan 0.000 0.430 7 D N 1.008 121.399 120.400 -0.014 0.000 2.723 7 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 7 D C 0.744 177.072 176.300 0.047 0.000 1.138 7 D CA 1.844 55.862 54.000 0.031 0.000 0.676 7 D CB -1.043 39.793 40.800 0.061 0.000 1.069 7 D HN 1.017 nan 8.370 nan 0.000 0.430 8 G N -0.197 108.622 108.800 0.032 0.000 2.168 8 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.263 8 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.263 8 G C 0.146 175.092 174.900 0.076 0.000 0.977 8 G CA 0.581 45.710 45.100 0.049 0.000 0.659 8 G HN 0.643 nan 8.290 nan 0.000 0.533 9 N N 0.264 119.024 118.700 0.100 0.000 2.372 9 N HA 0.603 5.343 4.740 -0.000 0.000 0.285 9 N C -0.529 175.090 175.510 0.181 0.000 1.008 9 N CA -0.645 52.500 53.050 0.158 0.000 0.880 9 N CB 0.883 39.494 38.487 0.207 0.000 1.239 9 N HN 0.560 nan 8.380 nan 0.000 0.484 10 K N 1.232 121.737 120.400 0.175 0.000 2.507 10 K HA 0.603 4.923 4.320 -0.000 0.000 0.252 10 K C -1.488 175.239 176.600 0.212 0.000 0.943 10 K CA -0.863 55.530 56.287 0.176 0.000 0.808 10 K CB 1.497 34.052 32.500 0.092 0.000 1.142 10 K HN 0.089 nan 8.250 nan 0.000 0.426 11 V N 2.022 122.095 119.914 0.265 0.000 2.532 11 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 11 V C -0.761 175.465 176.094 0.220 0.000 1.041 11 V CA -0.489 61.944 62.300 0.220 0.000 0.926 11 V CB 1.620 33.532 31.823 0.149 0.000 0.992 11 V HN 0.930 nan 8.190 nan 0.000 0.457 12 D N 3.580 124.125 120.400 0.240 0.000 2.505 12 D HA 0.343 4.982 4.640 -0.000 0.000 0.250 12 D C -1.179 175.304 176.300 0.305 0.000 1.164 12 D CA -0.448 53.696 54.000 0.241 0.000 0.870 12 D CB 1.789 42.712 40.800 0.205 0.000 1.160 12 D HN 0.332 nan 8.370 nan 0.000 0.549 13 L N 5.876 127.259 121.223 0.267 0.000 2.276 13 L HA 0.482 4.821 4.340 -0.000 0.000 0.286 13 L C -1.216 175.755 176.870 0.168 0.000 1.061 13 L CA -0.336 54.642 54.840 0.231 0.000 0.807 13 L CB 0.418 42.634 42.059 0.261 0.000 1.177 13 L HN 0.384 nan 8.230 nan 0.000 0.429 14 Y N 2.830 123.061 120.300 -0.115 0.000 2.638 14 Y HA 1.006 5.556 4.550 -0.000 0.000 0.339 14 Y C -0.146 175.298 175.900 -0.760 0.000 1.084 14 Y CA -0.686 57.082 58.100 -0.553 0.000 1.068 14 Y CB 1.463 39.734 38.460 -0.314 0.000 1.294 14 Y HN 0.818 nan 8.280 nan 0.000 0.480 15 G N 0.817 109.064 108.800 -0.922 0.000 0.000 15 G HA2 0.515 4.475 3.960 -0.000 0.000 0.000 15 G HA3 0.515 4.475 3.960 -0.000 0.000 0.000 15 G C -2.310 172.450 174.900 -0.232 0.000 0.000 15 G CA -0.875 43.944 45.100 -0.468 0.000 0.000 15 G HN 1.103 nan 8.290 nan 0.000 0.000 16 K N -1.685 118.747 120.400 0.054 0.000 2.587 16 K HA 0.773 5.093 4.320 -0.000 0.000 0.276 16 K C -1.149 175.519 176.600 0.115 0.000 0.956 16 K CA -0.708 55.648 56.287 0.115 0.000 0.857 16 K CB 1.938 34.455 32.500 0.027 0.000 1.431 16 K HN 1.654 nan 8.250 nan 0.000 0.420 17 A N 1.825 124.730 122.820 0.142 0.000 2.291 17 A HA 0.576 4.896 4.320 -0.000 0.000 0.311 17 A C -0.979 176.583 177.584 -0.036 0.000 1.224 17 A CA -0.764 51.304 52.037 0.052 0.000 0.821 17 A CB 1.163 20.237 19.000 0.124 0.000 1.172 17 A HN 0.380 nan 8.150 nan 0.000 0.494 18 V N 2.845 122.616 119.914 -0.237 0.000 2.313 18 V HA 0.517 4.637 4.120 -0.000 0.000 0.278 18 V C 0.910 176.908 176.094 -0.161 0.000 1.017 18 V CA -0.290 61.858 62.300 -0.253 0.000 0.823 18 V CB 1.338 32.816 31.823 -0.575 0.000 1.010 18 V HN 1.049 nan 8.190 nan 0.000 0.443 19 G N 4.943 113.710 108.800 -0.054 0.000 2.365 19 G HA2 0.510 4.470 3.960 -0.000 0.000 0.293 19 G HA3 0.510 4.470 3.960 -0.000 0.000 0.293 19 G C -0.968 173.929 174.900 -0.004 0.000 1.128 19 G CA -0.037 45.051 45.100 -0.020 0.000 0.971 19 G HN 0.528 nan 8.290 nan 0.000 0.422 20 L N 2.240 123.477 121.223 0.022 0.000 2.422 20 L HA 0.788 5.128 4.340 -0.000 0.000 0.264 20 L C -1.167 175.731 176.870 0.047 0.000 0.984 20 L CA -1.208 53.666 54.840 0.057 0.000 0.819 20 L CB 2.384 44.512 42.059 0.114 0.000 1.330 20 L HN 0.631 nan 8.230 nan 0.000 0.410 21 H N 2.711 121.778 119.070 -0.006 0.000 2.865 21 H HA 0.613 5.169 4.556 -0.000 0.000 0.362 21 H C -1.765 173.591 175.328 0.047 0.000 1.114 21 H CA -0.367 55.610 56.048 -0.118 0.000 1.208 21 H CB 1.255 30.877 29.762 -0.233 0.000 1.727 21 H HN 0.484 nan 8.280 nan 0.000 0.534 22 Y N 4.174 124.168 120.300 -0.510 0.000 2.341 22 Y HA 0.328 4.878 4.550 -0.000 0.000 0.337 22 Y C -0.849 174.867 175.900 -0.307 0.000 1.014 22 Y CA -1.218 56.768 58.100 -0.191 0.000 1.111 22 Y CB 0.623 39.055 38.460 -0.046 0.000 1.194 22 Y HN 0.494 nan 8.280 nan 0.000 0.462 23 F N 1.557 121.697 119.950 0.316 0.000 2.402 23 F HA 0.624 5.150 4.527 -0.000 0.000 0.355 23 F C -0.016 175.881 175.800 0.162 0.000 1.123 23 F CA -0.381 57.757 58.000 0.230 0.000 1.021 23 F CB 1.638 40.752 39.000 0.190 0.000 1.160 23 F HN 0.225 nan 8.300 nan 0.000 0.451 24 S N 1.822 117.690 115.700 0.281 0.000 2.537 24 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 24 S C -0.981 173.713 174.600 0.157 0.000 1.142 24 S CA -1.448 56.867 58.200 0.191 0.000 0.870 24 S CB 2.095 65.382 63.200 0.145 0.000 1.112 24 S HN 0.579 nan 8.310 nan 0.000 0.466 25 K N 0.820 121.296 120.400 0.127 0.000 2.168 25 K HA 0.699 5.018 4.320 -0.000 0.000 0.258 25 K C 0.842 177.491 176.600 0.083 0.000 1.010 25 K CA -0.032 56.316 56.287 0.103 0.000 0.929 25 K CB -0.044 32.508 32.500 0.088 0.000 0.998 25 K HN 1.027 nan 8.250 nan 0.000 0.479 26 G N 1.397 110.240 108.800 0.072 0.000 2.553 26 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.242 26 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.242 26 G C -0.086 174.848 174.900 0.056 0.000 1.277 26 G CA 0.215 45.350 45.100 0.059 0.000 0.910 26 G HN 0.773 nan 8.290 nan 0.000 0.576 27 N N 2.234 120.961 118.700 0.045 0.000 2.322 27 N HA 0.317 5.057 4.740 -0.000 0.000 0.216 27 N C 1.825 177.356 175.510 0.036 0.000 1.144 27 N CA 1.490 54.562 53.050 0.037 0.000 0.830 27 N CB -0.901 37.602 38.487 0.027 0.000 1.034 27 N HN 2.058 nan 8.380 nan 0.000 0.484 28 G N 0.872 109.702 108.800 0.049 0.000 2.225 28 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.272 28 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.272 28 G C 0.805 175.723 174.900 0.031 0.000 0.996 28 G CA 0.943 46.074 45.100 0.052 0.000 0.710 28 G HN 0.592 nan 8.290 nan 0.000 0.522 29 E N -0.258 119.957 120.200 0.024 0.000 2.107 29 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 29 E C 1.964 178.567 176.600 0.005 0.000 0.982 29 E CA 0.848 57.253 56.400 0.008 0.000 0.809 29 E CB -0.164 29.542 29.700 0.010 0.000 0.756 29 E HN 0.566 nan 8.360 nan 0.000 0.459 30 N N 0.592 119.305 118.700 0.021 0.000 2.268 30 N HA -0.017 4.723 4.740 -0.000 0.000 0.204 30 N C -0.353 175.178 175.510 0.034 0.000 1.124 30 N CA 0.078 53.143 53.050 0.025 0.000 0.838 30 N CB 0.442 38.952 38.487 0.039 0.000 0.994 30 N HN 0.080 nan 8.380 nan 0.000 0.489 31 S N -0.977 114.744 115.700 0.035 0.000 2.730 31 S HA 0.110 4.579 4.470 -0.000 0.000 0.284 31 S C 0.991 175.611 174.600 0.033 0.000 1.153 31 S CA -0.748 57.482 58.200 0.050 0.000 0.995 31 S CB 0.770 64.010 63.200 0.066 0.000 1.058 31 S HN 0.253 nan 8.310 nan 0.000 0.552 32 Y N 1.264 121.500 120.300 -0.108 0.000 2.109 32 Y HA 0.150 4.700 4.550 -0.000 0.000 0.285 32 Y C 2.101 177.901 175.900 -0.167 0.000 1.131 32 Y CA 2.076 60.067 58.100 -0.182 0.000 1.121 32 Y CB -0.945 37.307 38.460 -0.346 0.000 0.987 32 Y HN 0.747 nan 8.280 nan 0.000 0.495 33 G N -0.896 107.749 108.800 -0.258 0.000 3.126 33 G HA2 0.434 4.394 3.960 -0.000 0.000 0.224 33 G HA3 0.434 4.394 3.960 -0.000 0.000 0.224 33 G C 0.430 175.431 174.900 0.168 0.000 1.142 33 G CA 0.359 45.352 45.100 -0.178 0.000 0.759 33 G HN 0.959 nan 8.290 nan 0.000 0.550 34 G N -0.223 108.647 108.800 0.117 0.000 2.582 34 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.222 34 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.222 34 G C -1.022 174.001 174.900 0.204 0.000 1.311 34 G CA -0.144 45.043 45.100 0.146 0.000 0.915 34 G HN 0.766 nan 8.290 nan 0.000 0.528 35 N N 0.169 118.934 118.700 0.107 0.000 2.308 35 N HA 0.646 5.386 4.740 -0.000 0.000 0.283 35 N C 0.104 175.539 175.510 -0.126 0.000 1.105 35 N CA 1.137 54.215 53.050 0.046 0.000 0.840 35 N CB 1.847 40.370 38.487 0.059 0.000 1.633 35 N HN 2.657 nan 8.380 nan 0.000 0.476 36 G N 1.890 110.462 108.800 -0.379 0.000 2.483 36 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.521 36 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.521 36 G C -1.195 173.170 174.900 -0.891 0.000 1.278 36 G CA -0.549 44.177 45.100 -0.623 0.000 0.965 36 G HN 0.721 nan 8.290 nan 0.000 0.504 37 D N 0.227 120.321 120.400 -0.510 0.000 2.531 37 D HA 0.393 5.032 4.640 -0.000 0.000 0.239 37 D C 1.321 177.451 176.300 -0.283 0.000 1.144 37 D CA 0.479 54.322 54.000 -0.262 0.000 0.869 37 D CB 0.250 41.018 40.800 -0.054 0.000 1.160 37 D HN 0.368 nan 8.370 nan 0.000 0.484 38 M N 2.403 121.842 119.600 -0.268 0.000 2.687 38 M HA 0.076 4.556 4.480 -0.000 0.000 0.413 38 M C -0.066 176.227 176.300 -0.012 0.000 1.216 38 M CA -0.358 54.785 55.300 -0.261 0.000 0.871 38 M CB -0.273 31.944 32.600 -0.639 0.000 1.481 38 M HN 0.184 nan 8.290 nan 0.000 0.521 39 T N 2.694 117.259 114.554 0.017 0.000 2.937 39 T HA 0.251 4.601 4.350 -0.000 0.000 0.316 39 T C -0.436 174.364 174.700 0.166 0.000 1.079 39 T CA 0.777 62.912 62.100 0.058 0.000 1.131 39 T CB 0.171 69.050 68.868 0.020 0.000 1.000 39 T HN 0.450 nan 8.240 nan 0.000 0.549 40 Y N -1.148 119.168 120.300 0.027 0.000 2.741 40 Y HA 0.686 5.236 4.550 -0.001 0.000 0.339 40 Y C -1.248 174.710 175.900 0.095 0.000 1.226 40 Y CA -1.753 56.380 58.100 0.055 0.000 1.072 40 Y CB 0.634 39.108 38.460 0.024 0.000 1.331 40 Y HN 0.791 nan 8.280 nan 0.000 0.453 41 A N 1.939 124.873 122.820 0.191 0.000 2.515 41 A HA 0.964 5.284 4.320 -0.000 0.000 0.296 41 A C -1.364 176.431 177.584 0.351 0.000 1.094 41 A CA -1.208 50.914 52.037 0.142 0.000 0.718 41 A CB 1.959 21.043 19.000 0.141 0.000 1.307 41 A HN 0.678 nan 8.150 nan 0.000 0.408 42 R N -0.354 120.298 120.500 0.254 0.000 2.807 42 R HA 0.790 5.130 4.340 -0.000 0.000 0.276 42 R C -1.974 174.417 176.300 0.152 0.000 0.979 42 R CA -0.760 55.468 56.100 0.214 0.000 0.928 42 R CB 1.813 32.199 30.300 0.144 0.000 1.191 42 R HN 0.668 nan 8.270 nan 0.000 0.471 43 L N -0.329 120.921 121.223 0.045 0.000 2.526 43 L HA 0.744 5.084 4.340 -0.000 0.000 0.263 43 L C -0.910 175.665 176.870 -0.493 0.000 0.943 43 L CA -0.005 54.787 54.840 -0.081 0.000 0.859 43 L CB 2.378 44.590 42.059 0.255 0.000 1.313 43 L HN 0.804 nan 8.230 nan 0.000 0.406 44 G N 2.446 110.741 108.800 -0.841 0.000 2.608 44 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 44 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 44 G C -2.033 172.450 174.900 -0.695 0.000 1.425 44 G CA -0.340 44.150 45.100 -1.017 0.000 0.787 44 G HN 0.798 nan 8.290 nan 0.000 0.484 45 F N -0.940 118.899 119.950 -0.186 0.000 2.588 45 F HA 0.870 5.396 4.527 -0.000 0.000 0.310 45 F C -0.859 175.083 175.800 0.236 0.000 1.082 45 F CA -1.591 56.460 58.000 0.085 0.000 0.929 45 F CB 2.150 41.236 39.000 0.144 0.000 1.254 45 F HN 0.344 nan 8.300 nan 0.000 0.455 46 K N 2.648 123.350 120.400 0.504 0.000 2.579 46 K HA 0.625 4.945 4.320 -0.000 0.000 0.250 46 K C -0.533 176.281 176.600 0.356 0.000 0.952 46 K CA -0.885 55.596 56.287 0.323 0.000 0.857 46 K CB 2.127 34.748 32.500 0.201 0.000 1.123 46 K HN 1.042 nan 8.250 nan 0.000 0.433 47 G N 1.747 110.775 108.800 0.379 0.000 2.432 47 G HA2 0.476 4.436 3.960 -0.000 0.000 0.331 47 G HA3 0.476 4.436 3.960 -0.000 0.000 0.331 47 G C -1.266 173.788 174.900 0.257 0.000 1.170 47 G CA -0.293 44.983 45.100 0.293 0.000 0.943 47 G HN 0.551 nan 8.290 nan 0.000 0.483 48 E N -0.326 120.002 120.200 0.212 0.000 2.291 48 E HA 0.499 4.849 4.350 -0.000 0.000 0.276 48 E C -1.595 175.106 176.600 0.168 0.000 0.896 48 E CA -0.617 55.908 56.400 0.210 0.000 0.774 48 E CB 2.311 32.112 29.700 0.167 0.000 1.227 48 E HN 0.451 nan 8.360 nan 0.000 0.413 49 T N 3.160 117.812 114.554 0.163 0.000 2.879 49 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 49 T C -1.013 173.757 174.700 0.116 0.000 0.993 49 T CA -0.517 61.659 62.100 0.126 0.000 0.975 49 T CB 1.320 70.253 68.868 0.108 0.000 0.981 49 T HN 0.444 nan 8.240 nan 0.000 0.439 50 Q N 4.920 124.778 119.800 0.097 0.000 2.431 50 Q HA 0.260 4.600 4.340 -0.000 0.000 0.234 50 Q C 1.199 177.242 176.000 0.072 0.000 1.203 50 Q CA -0.183 55.673 55.803 0.088 0.000 0.902 50 Q CB 0.414 29.196 28.738 0.074 0.000 1.455 50 Q HN 0.744 nan 8.270 nan 0.000 0.515 51 I N 1.876 122.488 120.570 0.071 0.000 2.454 51 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 51 I C 0.444 176.586 176.117 0.041 0.000 1.156 51 I CA 0.957 62.286 61.300 0.048 0.000 1.433 51 I CB -0.211 37.810 38.000 0.036 0.000 1.082 51 I HN 0.677 nan 8.210 nan 0.000 0.432 52 N N -3.604 115.129 118.700 0.054 0.000 3.465 52 N HA 0.044 4.784 4.740 -0.000 0.000 0.244 52 N C 0.056 175.611 175.510 0.075 0.000 1.454 52 N CA -0.240 52.842 53.050 0.054 0.000 0.865 52 N CB 0.403 38.914 38.487 0.041 0.000 1.439 52 N HN -0.328 nan 8.380 nan 0.000 0.480 53 S N -0.947 114.798 115.700 0.076 0.000 2.402 53 S HA -0.126 4.343 4.470 -0.000 0.000 0.233 53 S C 0.314 174.985 174.600 0.118 0.000 1.030 53 S CA 1.629 59.880 58.200 0.086 0.000 1.003 53 S CB -0.520 62.725 63.200 0.075 0.000 0.813 53 S HN 0.596 nan 8.310 nan 0.000 0.477 54 D N -0.398 120.101 120.400 0.166 0.000 2.379 54 D HA 0.150 4.789 4.640 -0.000 0.000 0.218 54 D C 0.149 176.637 176.300 0.314 0.000 1.006 54 D CA 0.078 54.237 54.000 0.264 0.000 0.893 54 D CB 0.021 41.095 40.800 0.456 0.000 1.019 54 D HN 0.226 nan 8.370 nan 0.000 0.503 55 L N 1.368 122.711 121.223 0.199 0.000 2.275 55 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 55 L C -0.525 176.427 176.870 0.136 0.000 1.046 55 L CA 0.233 55.159 54.840 0.144 0.000 0.805 55 L CB 1.598 43.656 42.059 -0.000 0.000 1.193 55 L HN -0.283 nan 8.230 nan 0.000 0.426 56 T N 3.747 118.407 114.554 0.176 0.000 2.861 56 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 56 T C -0.150 174.685 174.700 0.224 0.000 1.003 56 T CA -0.466 61.752 62.100 0.196 0.000 0.977 56 T CB 1.600 70.602 68.868 0.223 0.000 0.996 56 T HN 0.793 nan 8.240 nan 0.000 0.448 57 G N 1.642 110.551 108.800 0.182 0.000 2.454 57 G HA2 0.779 4.739 3.960 -0.000 0.000 0.329 57 G HA3 0.779 4.739 3.960 -0.000 0.000 0.329 57 G C -1.648 173.373 174.900 0.201 0.000 1.177 57 G CA -0.748 44.407 45.100 0.092 0.000 0.951 57 G HN 0.751 nan 8.290 nan 0.000 0.485 58 Y N -2.015 118.362 120.300 0.128 0.000 2.702 58 Y HA 0.756 5.306 4.550 -0.000 0.000 0.336 58 Y C -0.221 175.746 175.900 0.111 0.000 1.203 58 Y CA -1.223 56.953 58.100 0.126 0.000 1.072 58 Y CB 0.982 39.522 38.460 0.133 0.000 1.327 58 Y HN 1.109 nan 8.280 nan 0.000 0.456 59 G N 0.635 109.596 108.800 0.269 0.000 2.698 59 G HA2 0.550 4.509 3.960 -0.000 0.000 0.293 59 G HA3 0.550 4.509 3.960 -0.000 0.000 0.293 59 G C -2.473 172.365 174.900 -0.103 0.000 1.437 59 G CA -0.951 44.176 45.100 0.044 0.000 0.852 59 G HN 0.935 nan 8.290 nan 0.000 0.499 60 Q N -0.474 118.979 119.800 -0.578 0.000 2.352 60 Q HA 0.533 4.873 4.340 -0.000 0.000 0.270 60 Q C -2.372 173.198 176.000 -0.717 0.000 1.006 60 Q CA -0.904 54.493 55.803 -0.677 0.000 0.880 60 Q CB 2.666 31.058 28.738 -0.577 0.000 1.392 60 Q HN 0.731 nan 8.270 nan 0.000 0.401 61 W N 3.250 123.947 121.300 -1.004 0.000 3.022 61 W HA 0.648 5.308 4.660 -0.000 0.000 0.335 61 W C -1.820 174.453 176.519 -0.411 0.000 1.133 61 W CA -0.340 56.593 57.345 -0.687 0.000 1.219 61 W CB 1.780 30.778 29.460 -0.770 0.000 1.409 61 W HN 0.754 nan 8.180 nan 0.000 0.507 62 E N 4.470 123.962 120.200 -1.179 0.000 2.321 62 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 62 E C -2.325 173.600 176.600 -1.125 0.000 0.902 62 E CA -0.770 55.019 56.400 -1.017 0.000 0.758 62 E CB 2.156 31.631 29.700 -0.376 0.000 1.213 62 E HN 0.493 nan 8.360 nan 0.000 0.426 63 Y N 2.623 122.233 120.300 -1.150 0.000 2.536 63 Y HA 0.470 5.020 4.550 -0.000 0.000 0.347 63 Y C -1.087 174.456 175.900 -0.595 0.000 1.000 63 Y CA -0.887 56.711 58.100 -0.836 0.000 1.051 63 Y CB 1.912 39.870 38.460 -0.836 0.000 1.259 63 Y HN 0.607 nan 8.280 nan 0.000 0.468 64 N N 3.165 121.313 118.700 -0.919 0.000 2.443 64 N HA 0.360 5.100 4.740 -0.000 0.000 0.269 64 N C -2.175 173.075 175.510 -0.434 0.000 0.985 64 N CA -0.304 52.452 53.050 -0.490 0.000 0.921 64 N CB 0.394 38.631 38.487 -0.416 0.000 1.195 64 N HN 0.375 nan 8.380 nan 0.000 0.492 65 F N 2.126 122.155 119.950 0.131 0.000 2.332 65 F HA 0.342 4.868 4.527 -0.000 0.000 0.368 65 F C 0.509 176.399 175.800 0.150 0.000 1.110 65 F CA -0.781 57.328 58.000 0.183 0.000 1.087 65 F CB 1.101 40.225 39.000 0.208 0.000 1.235 65 F HN 0.236 nan 8.300 nan 0.000 0.470 66 Q N 1.753 121.700 119.800 0.246 0.000 2.330 66 Q HA 0.150 4.489 4.340 -0.000 0.000 0.279 66 Q C 1.059 177.167 176.000 0.180 0.000 1.024 66 Q CA 0.267 56.176 55.803 0.178 0.000 0.900 66 Q CB 1.346 30.130 28.738 0.077 0.000 1.221 66 Q HN 0.930 nan 8.270 nan 0.000 0.396 67 G N 2.104 111.000 108.800 0.160 0.000 3.393 67 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.255 67 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.255 67 G C 0.415 175.351 174.900 0.059 0.000 1.097 67 G CA -0.228 44.933 45.100 0.102 0.000 0.780 67 G HN 0.602 nan 8.290 nan 0.000 0.540 68 N N 0.073 118.801 118.700 0.047 0.000 2.282 68 N HA 0.111 4.851 4.740 -0.000 0.000 0.240 68 N C -0.418 175.098 175.510 0.009 0.000 1.182 68 N CA -0.612 52.445 53.050 0.013 0.000 0.874 68 N CB 0.026 38.500 38.487 -0.021 0.000 1.126 68 N HN -0.052 nan 8.380 nan 0.000 0.516 69 N N 0.302 119.018 118.700 0.026 0.000 2.485 69 N HA 0.234 4.974 4.740 -0.000 0.000 0.280 69 N C -0.146 175.377 175.510 0.022 0.000 1.205 69 N CA -0.374 52.689 53.050 0.023 0.000 0.959 69 N CB 1.576 40.085 38.487 0.036 0.000 1.206 69 N HN 0.311 nan 8.380 nan 0.000 0.545 70 S N -1.230 114.481 115.700 0.017 0.000 2.632 70 S HA 0.133 4.602 4.470 -0.000 0.000 0.271 70 S C 0.856 175.469 174.600 0.021 0.000 1.260 70 S CA -0.516 57.693 58.200 0.016 0.000 1.010 70 S CB 0.878 64.084 63.200 0.011 0.000 0.965 70 S HN 0.639 nan 8.310 nan 0.000 0.534 71 E N 1.258 121.469 120.200 0.018 0.000 2.511 71 E HA 0.162 4.512 4.350 -0.000 0.000 0.196 71 E C 0.943 177.554 176.600 0.018 0.000 1.066 71 E CA 0.112 56.523 56.400 0.020 0.000 0.871 71 E CB -0.560 29.148 29.700 0.014 0.000 0.863 71 E HN 0.674 nan 8.360 nan 0.000 0.520 72 G N 1.005 109.815 108.800 0.015 0.000 2.481 72 G HA2 0.203 4.163 3.960 -0.000 0.000 0.251 72 G HA3 0.203 4.163 3.960 -0.000 0.000 0.251 72 G C 1.122 176.031 174.900 0.016 0.000 1.492 72 G CA 0.048 45.156 45.100 0.013 0.000 1.060 72 G HN 0.223 nan 8.290 nan 0.000 0.553 73 A N 0.177 123.005 122.820 0.013 0.000 1.917 73 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 73 A C 1.932 179.525 177.584 0.015 0.000 1.182 73 A CA 2.385 54.429 52.037 0.013 0.000 0.633 73 A CB -0.626 18.379 19.000 0.009 0.000 0.819 73 A HN 0.676 nan 8.150 nan 0.000 0.448 74 D N -0.038 120.370 120.400 0.014 0.000 2.363 74 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 74 D C 1.601 177.915 176.300 0.024 0.000 1.020 74 D CA 0.838 54.846 54.000 0.014 0.000 0.892 74 D CB -0.375 40.429 40.800 0.007 0.000 0.900 74 D HN 0.402 nan 8.370 nan 0.000 0.531 75 A N 1.127 123.966 122.820 0.031 0.000 1.971 75 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 75 A C 2.166 179.791 177.584 0.068 0.000 1.182 75 A CA 1.563 53.628 52.037 0.047 0.000 0.649 75 A CB -0.402 18.625 19.000 0.046 0.000 0.818 75 A HN 0.194 nan 8.150 nan 0.000 0.458 76 Q N -0.534 119.304 119.800 0.063 0.000 2.392 76 Q HA 0.042 4.381 4.340 -0.000 0.000 0.203 76 Q C 0.115 176.146 176.000 0.053 0.000 0.917 76 Q CA 0.270 56.122 55.803 0.081 0.000 0.939 76 Q CB -0.438 28.346 28.738 0.076 0.000 1.063 76 Q HN 0.544 nan 8.270 nan 0.000 0.516 77 T N 1.019 115.591 114.554 0.029 0.000 2.800 77 T HA 0.158 4.508 4.350 -0.000 0.000 0.283 77 T C 1.199 175.892 174.700 -0.012 0.000 0.999 77 T CA 1.352 63.453 62.100 0.002 0.000 1.176 77 T CB 0.241 69.106 68.868 -0.005 0.000 0.973 77 T HN 0.622 nan 8.240 nan 0.000 0.519 78 G N 4.048 112.822 108.800 -0.043 0.000 2.241 78 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 78 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 78 G C 0.221 175.046 174.900 -0.125 0.000 0.998 78 G CA -0.367 44.683 45.100 -0.082 0.000 0.621 78 G HN 0.661 nan 8.290 nan 0.000 0.519 79 N N 1.911 120.560 118.700 -0.085 0.000 2.492 79 N HA 0.523 5.262 4.740 -0.000 0.000 0.260 79 N C 0.344 175.648 175.510 -0.343 0.000 1.215 79 N CA 0.889 53.835 53.050 -0.172 0.000 0.923 79 N CB 0.908 39.440 38.487 0.075 0.000 1.092 79 N HN 0.888 nan 8.380 nan 0.000 0.448 80 K N -1.147 118.745 120.400 -0.846 0.000 2.685 80 K HA 0.271 4.591 4.320 -0.000 0.000 0.290 80 K C -1.488 174.397 176.600 -1.192 0.000 1.018 80 K CA -0.727 55.094 56.287 -0.776 0.000 0.860 80 K CB 0.320 32.582 32.500 -0.398 0.000 1.498 80 K HN 0.228 nan 8.250 nan 0.000 0.390 81 T N 1.938 116.199 114.554 -0.490 0.000 2.743 81 T HA 0.289 4.639 4.350 -0.000 0.000 0.293 81 T C 1.009 175.546 174.700 -0.271 0.000 0.945 81 T CA -0.393 61.586 62.100 -0.201 0.000 1.030 81 T CB 0.939 69.941 68.868 0.222 0.000 0.912 81 T HN 0.454 nan 8.240 nan 0.000 0.483 82 R N 2.323 122.614 120.500 -0.348 0.000 2.075 82 R HA 0.305 4.645 4.340 -0.000 0.000 0.220 82 R C 0.161 176.300 176.300 -0.268 0.000 1.118 82 R CA 0.684 56.600 56.100 -0.307 0.000 0.986 82 R CB 0.190 30.300 30.300 -0.316 0.000 0.884 82 R HN 0.447 nan 8.270 nan 0.000 0.439 83 L N -0.733 120.342 121.223 -0.248 0.000 2.388 83 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 83 L C -1.194 175.639 176.870 -0.063 0.000 0.998 83 L CA -1.061 53.695 54.840 -0.139 0.000 0.817 83 L CB 2.381 44.375 42.059 -0.109 0.000 1.338 83 L HN -0.009 nan 8.230 nan 0.000 0.414 84 A N 3.120 125.965 122.820 0.041 0.000 2.562 84 A HA 0.660 4.979 4.320 -0.000 0.000 0.297 84 A C -1.253 176.362 177.584 0.051 0.000 1.100 84 A CA -0.372 51.678 52.037 0.021 0.000 0.914 84 A CB 0.306 19.390 19.000 0.139 0.000 1.490 84 A HN 0.623 nan 8.150 nan 0.000 0.391 85 F N -0.377 119.556 119.950 -0.030 0.000 2.693 85 F HA 0.945 5.472 4.527 -0.000 0.000 0.309 85 F C -0.348 175.461 175.800 0.015 0.000 1.129 85 F CA -0.761 57.217 58.000 -0.036 0.000 0.948 85 F CB 1.052 40.003 39.000 -0.081 0.000 1.315 85 F HN 0.973 nan 8.300 nan 0.000 0.447 86 A N 0.605 123.543 122.820 0.197 0.000 2.469 86 A HA 1.040 5.359 4.320 -0.000 0.000 0.299 86 A C -0.500 177.083 177.584 -0.003 0.000 1.098 86 A CA -0.396 51.671 52.037 0.049 0.000 0.737 86 A CB 1.451 20.471 19.000 0.033 0.000 1.312 86 A HN 2.076 nan 8.150 nan 0.000 0.414 87 G N -0.815 107.753 108.800 -0.387 0.000 2.548 87 G HA2 0.590 4.550 3.960 -0.000 0.000 0.301 87 G HA3 0.590 4.550 3.960 -0.000 0.000 0.301 87 G C -1.966 172.545 174.900 -0.649 0.000 1.349 87 G CA -0.593 44.245 45.100 -0.437 0.000 0.792 87 G HN 0.878 nan 8.290 nan 0.000 0.481 88 L N -0.320 120.802 121.223 -0.169 0.000 2.409 88 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 88 L C -0.569 176.503 176.870 0.337 0.000 0.992 88 L CA -0.905 53.974 54.840 0.066 0.000 0.817 88 L CB 2.754 44.885 42.059 0.119 0.000 1.350 88 L HN 0.411 nan 8.230 nan 0.000 0.411 89 K N 1.742 122.372 120.400 0.382 0.000 2.345 89 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 89 K C -1.754 175.046 176.600 0.332 0.000 0.934 89 K CA -0.808 55.686 56.287 0.345 0.000 0.801 89 K CB 2.511 35.184 32.500 0.287 0.000 1.137 89 K HN 0.298 nan 8.250 nan 0.000 0.424 90 Y N 2.705 123.087 120.300 0.136 0.000 2.332 90 Y HA 0.409 4.958 4.550 -0.000 0.000 0.326 90 Y C 0.485 176.439 175.900 0.090 0.000 0.978 90 Y CA -0.728 57.439 58.100 0.111 0.000 1.205 90 Y CB 0.388 38.917 38.460 0.116 0.000 1.131 90 Y HN 0.973 nan 8.280 nan 0.000 0.462 91 A N 4.164 127.056 122.820 0.120 0.000 5.330 91 A HA -0.348 3.972 4.320 -0.000 0.000 0.357 91 A C 1.076 178.591 177.584 -0.116 0.000 1.623 91 A CA 2.327 54.300 52.037 -0.107 0.000 0.744 91 A CB -1.476 17.307 19.000 -0.360 0.000 1.497 91 A HN 0.739 nan 8.150 nan 0.000 0.422 92 D N -0.694 119.609 120.400 -0.162 0.000 2.388 92 D HA 0.335 4.974 4.640 -0.000 0.000 0.221 92 D C 1.374 177.622 176.300 -0.087 0.000 1.133 92 D CA 0.747 54.695 54.000 -0.087 0.000 0.831 92 D CB 0.202 40.992 40.800 -0.016 0.000 0.962 92 D HN 0.258 nan 8.370 nan 0.000 0.502 93 V N 0.008 119.849 119.914 -0.122 0.000 2.788 93 V HA 0.234 4.354 4.120 -0.000 0.000 0.251 93 V C 1.342 177.447 176.094 0.018 0.000 1.068 93 V CA 0.977 63.288 62.300 0.018 0.000 1.090 93 V CB -0.246 31.574 31.823 -0.005 0.000 0.710 93 V HN 0.381 nan 8.190 nan 0.000 0.467 94 G N 0.289 109.059 108.800 -0.051 0.000 2.423 94 G HA2 0.124 4.084 3.960 -0.000 0.000 0.684 94 G HA3 0.124 4.084 3.960 -0.000 0.000 0.684 94 G C -0.446 174.471 174.900 0.029 0.000 1.309 94 G CA -0.292 44.709 45.100 -0.165 0.000 0.950 94 G HN 0.800 nan 8.290 nan 0.000 0.587 95 S N -1.174 114.485 115.700 -0.068 0.000 2.607 95 S HA 0.896 5.366 4.470 -0.000 0.000 0.303 95 S C -0.975 173.797 174.600 0.287 0.000 1.086 95 S CA -0.545 57.758 58.200 0.170 0.000 0.995 95 S CB 2.475 65.774 63.200 0.165 0.000 1.084 95 S HN 1.978 nan 8.310 nan 0.000 0.507 96 F N 1.456 121.545 119.950 0.233 0.000 2.574 96 F HA 0.637 5.164 4.527 -0.001 0.000 0.313 96 F C -1.908 174.017 175.800 0.208 0.000 1.130 96 F CA -0.480 57.664 58.000 0.241 0.000 0.936 96 F CB 1.662 40.818 39.000 0.260 0.000 1.219 96 F HN 0.948 nan 8.300 nan 0.000 0.445 97 D N 3.304 123.294 120.400 -0.683 0.000 2.583 97 D HA 0.452 5.092 4.640 -0.000 0.000 0.248 97 D C -2.035 173.947 176.300 -0.531 0.000 1.209 97 D CA -0.591 53.159 54.000 -0.417 0.000 0.848 97 D CB 2.078 42.879 40.800 0.001 0.000 1.431 97 D HN 0.492 nan 8.370 nan 0.000 0.436 98 Y N -0.078 120.060 120.300 -0.269 0.000 2.534 98 Y HA 0.655 5.205 4.550 -0.001 0.000 0.345 98 Y C 0.024 175.951 175.900 0.044 0.000 1.031 98 Y CA 0.508 58.524 58.100 -0.140 0.000 1.022 98 Y CB 1.905 40.333 38.460 -0.054 0.000 1.292 98 Y HN 1.067 nan 8.280 nan 0.000 0.459 99 G N 3.710 111.941 108.800 -0.947 0.000 2.278 99 G HA2 0.014 3.974 3.960 -0.000 0.000 0.265 99 G HA3 0.014 3.974 3.960 -0.000 0.000 0.265 99 G C -1.708 172.974 174.900 -0.364 0.000 1.329 99 G CA -1.034 43.739 45.100 -0.546 0.000 1.017 99 G HN 0.761 nan 8.290 nan 0.000 0.472 100 R N 0.975 121.387 120.500 -0.146 0.000 2.248 100 R HA 0.532 4.871 4.340 -0.000 0.000 0.328 100 R C -0.407 175.831 176.300 -0.103 0.000 1.067 100 R CA -0.201 55.816 56.100 -0.137 0.000 0.924 100 R CB 0.137 30.379 30.300 -0.097 0.000 1.013 100 R HN 0.593 nan 8.270 nan 0.000 0.454 101 N N 2.280 120.842 118.700 -0.230 0.000 3.344 101 N HA 0.195 4.935 4.740 -0.000 0.000 0.296 101 N C -1.781 173.528 175.510 -0.336 0.000 1.571 101 N CA -0.651 52.193 53.050 -0.344 0.000 0.844 101 N CB 0.649 38.847 38.487 -0.482 0.000 1.718 101 N HN 0.255 nan 8.380 nan 0.000 0.589 102 Y N 0.841 121.033 120.300 -0.179 0.000 2.359 102 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 102 Y C 1.519 177.397 175.900 -0.036 0.000 1.058 102 Y CA -0.195 57.822 58.100 -0.138 0.000 1.244 102 Y CB 0.209 38.589 38.460 -0.134 0.000 1.187 102 Y HN 0.449 nan 8.280 nan 0.000 0.510 103 G N 1.709 110.628 108.800 0.198 0.000 2.559 103 G HA2 0.220 4.180 3.960 -0.000 0.000 0.235 103 G HA3 0.220 4.180 3.960 -0.000 0.000 0.235 103 G C 0.977 176.045 174.900 0.281 0.000 1.266 103 G CA -0.135 45.112 45.100 0.245 0.000 0.847 103 G HN 0.731 nan 8.290 nan 0.000 0.583 104 V N 0.968 121.044 119.914 0.271 0.000 2.490 104 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 104 V C 2.698 178.861 176.094 0.116 0.000 1.061 104 V CA 1.548 63.939 62.300 0.152 0.000 1.064 104 V CB -0.993 30.875 31.823 0.075 0.000 0.670 104 V HN 0.417 nan 8.190 nan 0.000 0.461 105 V N -0.489 119.512 119.914 0.144 0.000 2.720 105 V HA -0.229 3.891 4.120 -0.000 0.000 0.256 105 V C 2.316 178.449 176.094 0.064 0.000 1.082 105 V CA 2.137 64.491 62.300 0.089 0.000 1.101 105 V CB -1.071 30.817 31.823 0.109 0.000 0.693 105 V HN 0.692 nan 8.190 nan 0.000 0.479 106 Y N 1.230 121.538 120.300 0.013 0.000 2.497 106 Y HA -0.156 4.394 4.550 -0.000 0.000 0.292 106 Y C 2.060 177.900 175.900 -0.099 0.000 1.137 106 Y CA 1.189 59.254 58.100 -0.058 0.000 1.285 106 Y CB -0.173 38.233 38.460 -0.091 0.000 0.991 106 Y HN 0.345 nan 8.280 nan 0.000 0.556 107 D N -0.210 120.132 120.400 -0.096 0.000 2.265 107 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 107 D C 1.998 178.122 176.300 -0.293 0.000 0.977 107 D CA 1.250 55.164 54.000 -0.144 0.000 0.871 107 D CB -0.124 40.644 40.800 -0.054 0.000 0.925 107 D HN 0.506 nan 8.370 nan 0.000 0.485 108 A N -0.036 122.604 122.820 -0.300 0.000 1.881 108 A HA 0.101 4.420 4.320 -0.000 0.000 0.210 108 A C 2.142 179.485 177.584 -0.402 0.000 1.239 108 A CA 0.045 51.846 52.037 -0.393 0.000 0.629 108 A CB -0.625 18.251 19.000 -0.208 0.000 0.906 108 A HN 0.141 nan 8.150 nan 0.000 0.460 109 L N 0.378 121.391 121.223 -0.350 0.000 2.349 109 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 109 L C 2.594 179.174 176.870 -0.484 0.000 1.130 109 L CA 0.726 55.368 54.840 -0.330 0.000 0.791 109 L CB -0.767 41.161 42.059 -0.219 0.000 0.918 109 L HN 0.527 nan 8.230 nan 0.000 0.444 110 G N -0.716 107.599 108.800 -0.809 0.000 2.442 110 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 110 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 110 G C 1.271 176.116 174.900 -0.093 0.000 1.141 110 G CA 0.451 45.147 45.100 -0.673 0.000 0.763 110 G HN 0.220 nan 8.290 nan 0.000 0.554 111 Y N 1.750 121.941 120.300 -0.182 0.000 2.132 111 Y HA -0.208 4.342 4.550 -0.001 0.000 0.280 111 Y C 3.206 179.157 175.900 0.086 0.000 1.193 111 Y CA 1.570 59.673 58.100 0.004 0.000 1.157 111 Y CB -0.921 37.539 38.460 0.001 0.000 0.966 111 Y HN 0.394 nan 8.280 nan 0.000 0.511 112 T N -4.098 110.554 114.554 0.162 0.000 3.054 112 T HA 0.082 4.432 4.350 -0.000 0.000 0.255 112 T C 0.617 175.342 174.700 0.042 0.000 1.035 112 T CA 0.212 62.381 62.100 0.115 0.000 0.941 112 T CB -0.054 68.870 68.868 0.093 0.000 1.026 112 T HN -0.038 nan 8.240 nan 0.000 0.533 113 D N 1.613 122.012 120.400 -0.001 0.000 2.767 113 D HA 0.175 4.815 4.640 -0.000 0.000 0.231 113 D C 0.619 176.898 176.300 -0.034 0.000 1.105 113 D CA -0.096 53.908 54.000 0.006 0.000 1.024 113 D CB -0.174 40.654 40.800 0.047 0.000 1.123 113 D HN 0.305 nan 8.370 nan 0.000 0.470 114 M N 0.734 120.303 119.600 -0.051 0.000 2.347 114 M HA 0.143 4.623 4.480 -0.000 0.000 0.324 114 M C 0.182 176.434 176.300 -0.081 0.000 1.028 114 M CA -0.214 55.011 55.300 -0.125 0.000 0.988 114 M CB 0.243 32.677 32.600 -0.277 0.000 1.528 114 M HN 0.043 nan 8.290 nan 0.000 0.550 115 L N 1.137 122.347 121.223 -0.022 0.000 2.467 115 L HA 0.105 4.445 4.340 -0.000 0.000 0.270 115 L C -1.020 175.788 176.870 -0.103 0.000 1.205 115 L CA -1.216 53.620 54.840 -0.006 0.000 0.828 115 L CB -0.315 41.793 42.059 0.082 0.000 1.101 115 L HN -0.081 nan 8.230 nan 0.000 0.479 116 P HA -0.185 nan 4.420 nan 0.000 0.215 116 P C 0.957 177.864 177.300 -0.655 0.000 1.157 116 P CA 1.211 64.049 63.100 -0.437 0.000 0.868 116 P CB 0.383 31.893 31.700 -0.317 0.000 0.788 117 E N -3.080 116.885 120.200 -0.392 0.000 2.441 117 E HA 0.162 4.512 4.350 -0.000 0.000 0.207 117 E C 0.645 176.931 176.600 -0.524 0.000 0.803 117 E CA 0.223 56.360 56.400 -0.438 0.000 1.240 117 E CB -0.145 29.326 29.700 -0.383 0.000 1.233 117 E HN -0.024 nan 8.360 nan 0.000 0.590 118 F N 0.303 120.279 119.950 0.043 0.000 2.616 118 F HA 0.721 5.247 4.527 -0.001 0.000 0.278 118 F C 1.408 177.248 175.800 0.066 0.000 1.125 118 F CA 0.137 58.179 58.000 0.070 0.000 1.056 118 F CB -0.303 38.730 39.000 0.055 0.000 1.992 118 F HN 0.106 nan 8.300 nan 0.000 0.571 119 G N -0.951 108.069 108.800 0.367 0.000 2.728 119 G HA2 0.350 4.309 3.960 -0.000 0.000 0.294 119 G HA3 0.350 4.309 3.960 -0.000 0.000 0.294 119 G C 0.424 175.424 174.900 0.166 0.000 1.342 119 G CA -0.195 45.059 45.100 0.257 0.000 0.866 119 G HN 1.857 nan 8.290 nan 0.000 0.534 120 G N -0.956 107.899 108.800 0.092 0.000 2.390 120 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.299 120 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.299 120 G C 0.670 175.558 174.900 -0.020 0.000 1.002 120 G CA 1.455 46.577 45.100 0.037 0.000 0.979 120 G HN 1.341 nan 8.290 nan 0.000 0.513 121 D N -0.487 119.908 120.400 -0.009 0.000 2.182 121 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 121 D C 2.660 178.729 176.300 -0.385 0.000 0.986 121 D CA 1.938 55.880 54.000 -0.097 0.000 0.847 121 D CB -0.008 40.819 40.800 0.044 0.000 0.942 121 D HN 0.614 nan 8.370 nan 0.000 0.467 122 T N -2.244 112.145 114.554 -0.276 0.000 3.081 122 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 122 T C 1.273 175.809 174.700 -0.272 0.000 1.113 122 T CA 0.108 62.034 62.100 -0.291 0.000 1.082 122 T CB 0.078 68.904 68.868 -0.070 0.000 0.939 122 T HN 0.074 nan 8.240 nan 0.000 0.506 123 A N 1.453 124.155 122.820 -0.197 0.000 3.063 123 A HA 0.487 4.807 4.320 -0.000 0.000 0.263 123 A C -0.516 177.019 177.584 -0.081 0.000 1.736 123 A CA -0.780 51.255 52.037 -0.003 0.000 1.408 123 A CB -1.336 17.781 19.000 0.194 0.000 1.108 123 A HN 0.559 nan 8.150 nan 0.000 0.621 124 Y N 0.559 120.895 120.300 0.059 0.000 2.480 124 Y HA 0.197 4.746 4.550 -0.000 0.000 0.338 124 Y C 1.252 177.155 175.900 0.005 0.000 1.220 124 Y CA 0.445 58.560 58.100 0.025 0.000 1.430 124 Y CB 0.646 39.124 38.460 0.030 0.000 1.311 124 Y HN 0.448 nan 8.280 nan 0.000 0.575 125 S N 1.977 117.752 115.700 0.124 0.000 2.601 125 S HA 0.046 4.516 4.470 -0.000 0.000 0.271 125 S C -0.220 174.383 174.600 0.005 0.000 1.305 125 S CA -0.758 57.456 58.200 0.022 0.000 1.022 125 S CB 0.307 63.486 63.200 -0.035 0.000 0.940 125 S HN 0.759 nan 8.310 nan 0.000 0.525 126 D N 1.035 121.399 120.400 -0.060 0.000 2.702 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 126 D C -0.559 175.664 176.300 -0.127 0.000 1.164 126 D CA 1.000 54.930 54.000 -0.116 0.000 0.638 126 D CB -0.841 39.892 40.800 -0.111 0.000 1.041 126 D HN 0.641 nan 8.370 nan 0.000 0.422 127 D N -1.050 119.312 120.400 -0.064 0.000 2.613 127 D HA 0.319 4.959 4.640 -0.000 0.000 0.312 127 D C 0.678 177.044 176.300 0.111 0.000 1.202 127 D CA -0.551 53.461 54.000 0.020 0.000 0.825 127 D CB 0.056 40.964 40.800 0.180 0.000 1.113 127 D HN -0.014 nan 8.370 nan 0.000 0.502 128 F N -0.095 119.791 119.950 -0.107 0.000 2.360 128 F HA -0.405 4.122 4.527 -0.000 0.000 0.355 128 F C 1.020 176.588 175.800 -0.385 0.000 1.410 128 F CA 1.441 59.262 58.000 -0.299 0.000 1.895 128 F CB -1.161 37.750 39.000 -0.148 0.000 0.892 128 F HN 0.219 nan 8.300 nan 0.000 0.204 129 F N 0.079 120.172 119.950 0.238 0.000 2.653 129 F HA 0.299 4.825 4.527 -0.000 0.000 0.304 129 F C 1.510 177.391 175.800 0.135 0.000 1.092 129 F CA 0.422 58.500 58.000 0.131 0.000 1.279 129 F CB -0.009 39.032 39.000 0.067 0.000 1.044 129 F HN 0.179 nan 8.300 nan 0.000 0.564 130 V N -2.659 117.433 119.914 0.297 0.000 2.878 130 V HA 0.488 4.608 4.120 -0.000 0.000 0.250 130 V C 1.037 177.283 176.094 0.252 0.000 1.075 130 V CA 1.129 63.589 62.300 0.267 0.000 1.096 130 V CB -0.662 31.312 31.823 0.251 0.000 0.724 130 V HN 0.165 nan 8.190 nan 0.000 0.467 131 G N -0.338 108.561 108.800 0.164 0.000 3.085 131 G HA2 0.626 4.586 3.960 -0.000 0.000 0.264 131 G HA3 0.626 4.586 3.960 -0.000 0.000 0.264 131 G C -3.332 171.607 174.900 0.064 0.000 1.206 131 G CA -1.378 43.766 45.100 0.073 0.000 0.809 131 G HN 0.174 nan 8.290 nan 0.000 0.592 132 P HA 0.441 nan 4.420 nan 0.000 0.275 132 P C -0.646 176.566 177.300 -0.146 0.000 1.227 132 P CA -0.180 62.799 63.100 -0.203 0.000 0.781 132 P CB 1.522 33.034 31.700 -0.313 0.000 0.906 133 V N 0.186 120.000 119.914 -0.165 0.000 3.049 133 V HA 0.840 4.959 4.120 -0.000 0.000 0.309 133 V C 0.154 176.143 176.094 -0.176 0.000 1.148 133 V CA -1.074 61.125 62.300 -0.167 0.000 0.990 133 V CB 1.689 33.401 31.823 -0.186 0.000 1.039 133 V HN 0.609 nan 8.190 nan 0.000 0.430 134 G N 0.219 108.922 108.800 -0.163 0.000 2.425 134 G HA2 0.598 4.558 3.960 -0.000 0.000 0.302 134 G HA3 0.598 4.558 3.960 -0.000 0.000 0.302 134 G C 0.840 175.646 174.900 -0.156 0.000 1.159 134 G CA -0.097 44.909 45.100 -0.157 0.000 0.865 134 G HN 2.389 nan 8.290 nan 0.000 0.515 135 G N -1.048 107.617 108.800 -0.225 0.000 2.212 135 G HA2 0.066 4.026 3.960 -0.000 0.000 0.255 135 G HA3 0.066 4.026 3.960 -0.000 0.000 0.255 135 G C 0.147 175.001 174.900 -0.078 0.000 1.062 135 G CA 0.335 45.339 45.100 -0.160 0.000 0.815 135 G HN 1.918 nan 8.290 nan 0.000 0.497 136 V N -2.513 117.263 119.914 -0.229 0.000 2.435 136 V HA 0.926 5.046 4.120 -0.000 0.000 0.290 136 V C 0.426 176.541 176.094 0.035 0.000 1.030 136 V CA -0.655 61.626 62.300 -0.032 0.000 0.881 136 V CB 1.684 33.473 31.823 -0.057 0.000 0.983 136 V HN 1.673 nan 8.190 nan 0.000 0.445 137 A N 3.557 126.560 122.820 0.305 0.000 2.260 137 A HA 0.780 5.100 4.320 -0.000 0.000 0.314 137 A C 0.253 177.960 177.584 0.206 0.000 1.257 137 A CA -0.388 51.841 52.037 0.320 0.000 0.871 137 A CB 0.617 19.973 19.000 0.593 0.000 1.166 137 A HN 0.951 nan 8.150 nan 0.000 0.522 138 T N 2.474 116.989 114.554 -0.065 0.000 2.812 138 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 138 T C -1.234 173.548 174.700 0.138 0.000 0.990 138 T CA -0.064 62.058 62.100 0.037 0.000 0.960 138 T CB 0.662 69.486 68.868 -0.074 0.000 0.948 138 T HN 0.504 nan 8.240 nan 0.000 0.438 139 Y N 3.524 123.933 120.300 0.181 0.000 2.331 139 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 139 Y C -0.220 175.680 175.900 0.001 0.000 0.992 139 Y CA -1.159 57.062 58.100 0.202 0.000 1.121 139 Y CB 0.846 39.473 38.460 0.279 0.000 1.184 139 Y HN 0.513 nan 8.280 nan 0.000 0.469 140 R N 4.962 124.996 120.500 -0.777 0.000 2.575 140 R HA 0.341 4.680 4.340 -0.000 0.000 0.293 140 R C -1.355 174.318 176.300 -1.045 0.000 0.983 140 R CA -0.996 54.655 56.100 -0.749 0.000 0.887 140 R CB 1.806 31.890 30.300 -0.361 0.000 1.184 140 R HN 0.687 nan 8.270 nan 0.000 0.445 141 N N 0.871 118.922 118.700 -1.083 0.000 2.284 141 N HA 0.320 5.060 4.740 -0.000 0.000 0.300 141 N C -1.399 173.789 175.510 -0.537 0.000 1.047 141 N CA -0.239 52.236 53.050 -0.959 0.000 0.821 141 N CB 2.132 39.792 38.487 -1.379 0.000 1.337 141 N HN 0.420 nan 8.380 nan 0.000 0.482 142 S N 1.963 117.452 115.700 -0.351 0.000 2.482 142 S HA 0.361 4.831 4.470 -0.000 0.000 0.303 142 S C -0.101 174.465 174.600 -0.057 0.000 1.091 142 S CA -0.572 57.536 58.200 -0.152 0.000 1.057 142 S CB 0.870 63.998 63.200 -0.120 0.000 1.031 142 S HN 0.713 nan 8.310 nan 0.000 0.485 143 N N 1.236 119.975 118.700 0.064 0.000 2.725 143 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 143 N C -0.215 175.451 175.510 0.260 0.000 1.103 143 N CA 0.609 53.751 53.050 0.153 0.000 0.707 143 N CB -1.760 36.786 38.487 0.099 0.000 1.043 143 N HN 0.827 nan 8.380 nan 0.000 0.553 144 F N 0.202 120.221 119.950 0.114 0.000 2.346 144 F HA -0.337 4.190 4.527 0.000 0.000 0.178 144 F C 0.212 176.199 175.800 0.312 0.000 1.026 144 F CA 1.072 59.209 58.000 0.228 0.000 0.831 144 F CB -1.473 37.706 39.000 0.298 0.000 0.804 144 F HN 0.252 nan 8.300 nan 0.000 0.815 145 F N 0.952 120.852 119.950 -0.083 0.000 3.069 145 F HA -0.270 4.257 4.527 -0.001 0.000 0.285 145 F C 1.614 177.428 175.800 0.024 0.000 0.827 145 F CA 1.493 59.446 58.000 -0.078 0.000 1.108 145 F CB -1.553 37.346 39.000 -0.168 0.000 1.252 145 F HN 1.112 nan 8.300 nan 0.000 0.483 146 G N -0.601 108.302 108.800 0.171 0.000 2.159 146 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 146 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 146 G C 0.715 175.731 174.900 0.195 0.000 0.977 146 G CA 0.272 45.461 45.100 0.148 0.000 0.652 146 G HN 0.533 nan 8.290 nan 0.000 0.531 147 L N -0.601 120.802 121.223 0.301 0.000 2.513 147 L HA 0.376 4.716 4.340 -0.000 0.000 0.222 147 L C 0.532 177.553 176.870 0.252 0.000 1.096 147 L CA 0.340 55.352 54.840 0.287 0.000 0.857 147 L CB 0.677 42.966 42.059 0.384 0.000 1.026 147 L HN 0.108 nan 8.230 nan 0.000 0.469 148 V N 0.030 120.122 119.914 0.296 0.000 2.439 148 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 148 V C -0.898 175.344 176.094 0.247 0.000 1.008 148 V CA -0.936 61.502 62.300 0.230 0.000 0.846 148 V CB 1.333 33.262 31.823 0.177 0.000 1.031 148 V HN 0.006 nan 8.190 nan 0.000 0.441 149 D N 3.582 124.103 120.400 0.202 0.000 2.531 149 D HA 0.331 4.971 4.640 -0.000 0.000 0.239 149 D C 1.331 177.763 176.300 0.220 0.000 1.144 149 D CA 2.217 56.323 54.000 0.177 0.000 0.869 149 D CB 1.218 42.105 40.800 0.146 0.000 1.160 149 D HN 0.966 nan 8.370 nan 0.000 0.484 150 G N 1.928 110.813 108.800 0.141 0.000 2.217 150 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 150 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 150 G C 0.185 175.219 174.900 0.223 0.000 0.990 150 G CA 0.148 45.268 45.100 0.033 0.000 0.627 150 G HN 0.503 nan 8.290 nan 0.000 0.522 151 L N 2.246 123.714 121.223 0.408 0.000 2.257 151 L HA 0.711 5.051 4.340 -0.000 0.000 0.290 151 L C -0.500 176.574 176.870 0.340 0.000 1.044 151 L CA -1.072 54.041 54.840 0.455 0.000 0.810 151 L CB 0.681 42.963 42.059 0.372 0.000 1.193 151 L HN 0.232 nan 8.230 nan 0.000 0.425 152 N N 5.067 123.943 118.700 0.292 0.000 2.321 152 N HA 0.653 5.392 4.740 -0.000 0.000 0.290 152 N C -1.226 174.463 175.510 0.299 0.000 1.212 152 N CA -0.231 52.937 53.050 0.197 0.000 0.767 152 N CB 2.334 40.857 38.487 0.060 0.000 1.494 152 N HN 0.505 nan 8.380 nan 0.000 0.479 153 F N -1.585 118.381 119.950 0.027 0.000 2.711 153 F HA 0.899 5.425 4.527 -0.001 0.000 0.313 153 F C -1.738 174.051 175.800 -0.018 0.000 1.141 153 F CA -1.120 56.903 58.000 0.037 0.000 0.941 153 F CB 1.223 40.285 39.000 0.104 0.000 1.349 153 F HN 0.572 nan 8.300 nan 0.000 0.464 154 A N 1.265 124.171 122.820 0.143 0.000 2.574 154 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 154 A C -2.209 175.492 177.584 0.195 0.000 1.062 154 A CA -0.502 51.550 52.037 0.024 0.000 0.686 154 A CB 1.569 20.547 19.000 -0.037 0.000 1.285 154 A HN 1.878 nan 8.150 nan 0.000 0.403 155 V N 1.279 121.316 119.914 0.205 0.000 2.769 155 V HA 0.847 4.966 4.120 -0.000 0.000 0.312 155 V C -0.773 175.320 176.094 -0.001 0.000 1.061 155 V CA -0.307 62.053 62.300 0.100 0.000 0.931 155 V CB 1.756 33.673 31.823 0.156 0.000 1.010 155 V HN 1.095 nan 8.190 nan 0.000 0.433 156 Q N 4.150 123.849 119.800 -0.168 0.000 2.289 156 Q HA 0.469 4.809 4.340 -0.000 0.000 0.270 156 Q C -2.338 173.578 176.000 -0.139 0.000 1.038 156 Q CA -0.638 55.136 55.803 -0.048 0.000 0.812 156 Q CB 2.272 31.080 28.738 0.117 0.000 1.300 156 Q HN 0.806 nan 8.270 nan 0.000 0.427 157 Y N 2.625 123.096 120.300 0.284 0.000 2.335 157 Y HA 0.398 4.948 4.550 -0.000 0.000 0.339 157 Y C -0.381 175.669 175.900 0.250 0.000 0.987 157 Y CA -0.764 57.501 58.100 0.274 0.000 1.140 157 Y CB 1.337 39.942 38.460 0.241 0.000 1.173 157 Y HN 0.530 nan 8.280 nan 0.000 0.486 158 L N 3.831 125.265 121.223 0.352 0.000 2.264 158 L HA 0.723 5.063 4.340 -0.000 0.000 0.289 158 L C 0.383 177.353 176.870 0.166 0.000 1.044 158 L CA -0.103 54.833 54.840 0.160 0.000 0.807 158 L CB 0.750 42.765 42.059 -0.073 0.000 1.192 158 L HN 0.724 nan 8.230 nan 0.000 0.425 159 G N 3.873 112.760 108.800 0.145 0.000 2.395 159 G HA2 0.201 4.161 3.960 -0.000 0.000 0.283 159 G HA3 0.201 4.161 3.960 -0.000 0.000 0.283 159 G C -0.621 174.317 174.900 0.063 0.000 1.178 159 G CA -0.698 44.481 45.100 0.132 0.000 0.837 159 G HN 0.826 nan 8.290 nan 0.000 0.518 160 K N 1.530 121.966 120.400 0.060 0.000 2.524 160 K HA -0.019 4.301 4.320 -0.000 0.000 0.279 160 K C -0.618 175.982 176.600 0.000 0.000 0.993 160 K CA 0.251 56.554 56.287 0.028 0.000 1.030 160 K CB 0.189 32.711 32.500 0.037 0.000 0.891 160 K HN 0.429 nan 8.250 nan 0.000 0.488 161 N N 4.284 122.960 118.700 -0.039 0.000 2.576 161 N HA 0.099 4.839 4.740 -0.000 0.000 0.269 161 N C -1.534 173.943 175.510 -0.055 0.000 1.058 161 N CA -0.428 52.590 53.050 -0.054 0.000 0.860 161 N CB 1.629 40.056 38.487 -0.099 0.000 1.249 161 N HN 0.573 nan 8.380 nan 0.000 0.525 162 E N 2.306 122.489 120.200 -0.028 0.000 1.986 162 E HA 0.208 4.558 4.350 -0.000 0.000 0.264 162 E C 0.044 176.631 176.600 -0.022 0.000 1.023 162 E CA -0.227 56.160 56.400 -0.022 0.000 0.834 162 E CB 1.310 31.007 29.700 -0.006 0.000 1.111 162 E HN 0.217 nan 8.360 nan 0.000 0.417 163 R N 1.307 121.788 120.500 -0.032 0.000 2.549 163 R HA 0.189 4.528 4.340 -0.000 0.000 0.259 163 R C 0.506 176.797 176.300 -0.016 0.000 1.095 163 R CA -0.770 55.313 56.100 -0.028 0.000 1.148 163 R CB 0.727 31.002 30.300 -0.043 0.000 1.181 163 R HN 0.349 nan 8.270 nan 0.000 0.571 164 D N 0.227 120.619 120.400 -0.014 0.000 2.350 164 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 164 D C 0.010 176.307 176.300 -0.005 0.000 0.968 164 D CA 1.339 55.334 54.000 -0.008 0.000 0.894 164 D CB 0.225 41.019 40.800 -0.009 0.000 0.909 164 D HN 0.280 nan 8.370 nan 0.000 0.520 165 T N -0.252 114.296 114.554 -0.009 0.000 2.807 165 T HA 0.434 4.784 4.350 -0.000 0.000 0.279 165 T C 1.006 175.717 174.700 0.018 0.000 0.993 165 T CA -0.533 61.565 62.100 -0.004 0.000 0.970 165 T CB 2.145 71.001 68.868 -0.020 0.000 0.950 165 T HN -0.086 nan 8.240 nan 0.000 0.441 166 A N 3.468 126.319 122.820 0.052 0.000 2.024 166 A HA -0.094 4.225 4.320 -0.000 0.000 0.220 166 A C 2.157 179.876 177.584 0.225 0.000 1.164 166 A CA 1.667 53.786 52.037 0.136 0.000 0.643 166 A CB -0.358 18.760 19.000 0.196 0.000 0.806 166 A HN 0.700 nan 8.150 nan 0.000 0.451 167 R N -0.349 120.209 120.500 0.096 0.000 2.115 167 R HA 0.018 4.357 4.340 -0.000 0.000 0.226 167 R C 1.505 177.814 176.300 0.015 0.000 1.100 167 R CA 1.214 57.337 56.100 0.038 0.000 0.980 167 R CB -0.128 30.105 30.300 -0.112 0.000 0.875 167 R HN 0.311 nan 8.270 nan 0.000 0.445 168 R N 0.147 120.632 120.500 -0.026 0.000 2.393 168 R HA 0.309 4.649 4.340 -0.000 0.000 0.244 168 R C -0.206 176.023 176.300 -0.119 0.000 0.920 168 R CA 0.047 56.102 56.100 -0.076 0.000 1.076 168 R CB 0.652 30.913 30.300 -0.067 0.000 1.119 168 R HN 0.085 nan 8.270 nan 0.000 0.524 169 S N 1.772 117.403 115.700 -0.114 0.000 2.745 169 S HA 0.494 4.964 4.470 -0.000 0.000 0.292 169 S C 0.042 174.438 174.600 -0.339 0.000 1.133 169 S CA -0.762 57.342 58.200 -0.159 0.000 0.998 169 S CB 1.741 64.898 63.200 -0.071 0.000 1.087 169 S HN 0.403 nan 8.310 nan 0.000 0.551 170 N N -0.773 117.765 118.700 -0.270 0.000 3.265 170 N HA 0.303 5.043 4.740 -0.000 0.000 0.235 170 N C -0.730 174.750 175.510 -0.050 0.000 1.343 170 N CA -0.858 52.010 53.050 -0.303 0.000 0.904 170 N CB 0.932 39.053 38.487 -0.609 0.000 1.492 170 N HN 0.666 nan 8.380 nan 0.000 0.504 171 G N -0.281 108.581 108.800 0.103 0.000 2.642 171 G HA2 0.364 4.324 3.960 -0.000 0.000 0.291 171 G HA3 0.364 4.324 3.960 -0.000 0.000 0.291 171 G C -0.672 174.298 174.900 0.117 0.000 1.345 171 G CA -0.472 44.686 45.100 0.097 0.000 1.043 171 G HN 0.635 nan 8.290 nan 0.000 0.528 172 D N -0.459 120.011 120.400 0.116 0.000 2.339 172 D HA 0.507 5.146 4.640 -0.000 0.000 0.245 172 D C 0.417 176.837 176.300 0.199 0.000 1.115 172 D CA 0.696 54.784 54.000 0.147 0.000 0.917 172 D CB 1.580 42.462 40.800 0.136 0.000 1.192 172 D HN 0.633 nan 8.370 nan 0.000 0.428 173 G N -0.769 108.194 108.800 0.271 0.000 2.576 173 G HA2 0.481 4.441 3.960 -0.000 0.000 0.290 173 G HA3 0.481 4.441 3.960 -0.000 0.000 0.290 173 G C -1.564 173.604 174.900 0.448 0.000 1.442 173 G CA -0.495 44.823 45.100 0.363 0.000 0.792 173 G HN 0.337 nan 8.290 nan 0.000 0.491 174 V N -0.715 119.383 119.914 0.307 0.000 2.914 174 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 174 V C 0.581 176.524 176.094 -0.252 0.000 1.084 174 V CA 0.121 62.475 62.300 0.090 0.000 0.963 174 V CB 1.967 33.821 31.823 0.052 0.000 1.025 174 V HN 1.540 nan 8.190 nan 0.000 0.432 175 G N 0.293 108.879 108.800 -0.357 0.000 2.704 175 G HA2 0.802 4.762 3.960 -0.000 0.000 0.293 175 G HA3 0.802 4.762 3.960 -0.000 0.000 0.293 175 G C -0.816 173.953 174.900 -0.218 0.000 1.421 175 G CA -0.159 44.606 45.100 -0.558 0.000 0.870 175 G HN 1.188 nan 8.290 nan 0.000 0.492 176 G N -0.937 107.797 108.800 -0.111 0.000 2.698 176 G HA2 0.810 4.770 3.960 -0.000 0.000 0.293 176 G HA3 0.810 4.770 3.960 -0.000 0.000 0.293 176 G C -0.760 174.179 174.900 0.065 0.000 1.437 176 G CA 0.330 45.444 45.100 0.024 0.000 0.852 176 G HN 1.697 nan 8.290 nan 0.000 0.499 177 S N -0.815 114.951 115.700 0.110 0.000 2.579 177 S HA 0.848 5.318 4.470 -0.000 0.000 0.272 177 S C -1.091 173.604 174.600 0.158 0.000 1.141 177 S CA -0.805 57.457 58.200 0.103 0.000 0.843 177 S CB 1.884 65.120 63.200 0.061 0.000 1.122 177 S HN 0.763 nan 8.310 nan 0.000 0.468 178 I N 1.760 122.408 120.570 0.131 0.000 2.686 178 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 178 I C -0.611 175.587 176.117 0.135 0.000 1.114 178 I CA -0.561 60.841 61.300 0.169 0.000 1.038 178 I CB 2.516 40.590 38.000 0.123 0.000 1.238 178 I HN 0.979 nan 8.210 nan 0.000 0.420 179 S N 4.215 120.020 115.700 0.175 0.000 2.556 179 S HA 0.688 5.158 4.470 -0.000 0.000 0.271 179 S C -1.799 172.970 174.600 0.282 0.000 1.135 179 S CA -0.689 57.617 58.200 0.177 0.000 0.858 179 S CB 2.373 65.643 63.200 0.116 0.000 1.114 179 S HN 0.564 nan 8.310 nan 0.000 0.468 180 Y N 0.713 121.086 120.300 0.121 0.000 2.421 180 Y HA 0.588 5.138 4.550 -0.001 0.000 0.339 180 Y C -1.178 174.821 175.900 0.164 0.000 0.996 180 Y CA -0.674 57.503 58.100 0.130 0.000 1.046 180 Y CB 1.955 40.477 38.460 0.104 0.000 1.226 180 Y HN 0.899 nan 8.280 nan 0.000 0.445 181 E N 5.746 125.652 120.200 -0.490 0.000 2.216 181 E HA 0.188 4.538 4.350 -0.000 0.000 0.260 181 E C -2.125 174.237 176.600 -0.398 0.000 0.880 181 E CA -0.857 55.360 56.400 -0.306 0.000 0.765 181 E CB 2.178 31.808 29.700 -0.117 0.000 1.174 181 E HN 0.526 nan 8.360 nan 0.000 0.417 182 Y N 3.142 123.264 120.300 -0.297 0.000 2.426 182 Y HA 0.123 4.673 4.550 -0.001 0.000 0.325 182 Y C -0.319 175.642 175.900 0.102 0.000 0.989 182 Y CA -0.979 57.041 58.100 -0.133 0.000 1.284 182 Y CB 0.586 39.015 38.460 -0.051 0.000 1.104 182 Y HN 0.694 nan 8.280 nan 0.000 0.481 183 E N 4.882 124.778 120.200 -0.507 0.000 2.708 183 E HA -0.245 4.105 4.350 -0.000 0.000 0.150 183 E C 1.013 177.510 176.600 -0.171 0.000 1.853 183 E CA 1.177 57.327 56.400 -0.418 0.000 0.643 183 E CB -1.059 28.205 29.700 -0.727 0.000 1.078 183 E HN 1.387 nan 8.360 nan 0.000 0.345 184 G N 1.891 110.528 108.800 -0.272 0.000 2.284 184 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.261 184 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.261 184 G C 0.064 174.622 174.900 -0.569 0.000 0.997 184 G CA 0.522 45.312 45.100 -0.517 0.000 0.621 184 G HN 0.425 nan 8.290 nan 0.000 0.534 185 F N 0.795 120.705 119.950 -0.067 0.000 2.432 185 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 185 F C 0.850 176.642 175.800 -0.014 0.000 1.076 185 F CA 0.057 58.074 58.000 0.028 0.000 1.018 185 F CB 2.285 41.367 39.000 0.135 0.000 1.201 185 F HN 0.338 nan 8.300 nan 0.000 0.489 186 G N 2.205 111.141 108.800 0.227 0.000 2.766 186 G HA2 0.601 4.561 3.960 -0.000 0.000 0.297 186 G HA3 0.601 4.561 3.960 -0.000 0.000 0.297 186 G C -2.235 172.870 174.900 0.341 0.000 1.431 186 G CA -0.511 44.717 45.100 0.214 0.000 1.042 186 G HN 0.726 nan 8.290 nan 0.000 0.542 187 I N 1.451 122.217 120.570 0.327 0.000 2.686 187 I HA 0.776 4.946 4.170 -0.000 0.000 0.295 187 I C -1.037 175.190 176.117 0.184 0.000 1.114 187 I CA -1.032 60.437 61.300 0.282 0.000 1.038 187 I CB 2.307 40.447 38.000 0.233 0.000 1.238 187 I HN 0.398 nan 8.210 nan 0.000 0.420 188 V N 4.239 124.183 119.914 0.050 0.000 3.049 188 V HA 0.889 5.008 4.120 -0.000 0.000 0.309 188 V C -0.179 175.911 176.094 -0.006 0.000 1.148 188 V CA -0.599 61.676 62.300 -0.042 0.000 0.990 188 V CB 1.670 33.315 31.823 -0.295 0.000 1.039 188 V HN 0.898 nan 8.190 nan 0.000 0.430 189 G N 0.641 109.458 108.800 0.028 0.000 2.732 189 G HA2 0.860 4.820 3.960 -0.000 0.000 0.295 189 G HA3 0.860 4.820 3.960 -0.000 0.000 0.295 189 G C -1.001 173.949 174.900 0.082 0.000 1.456 189 G CA -0.068 45.078 45.100 0.077 0.000 1.050 189 G HN 1.301 nan 8.290 nan 0.000 0.525 190 A N 1.400 124.299 122.820 0.132 0.000 2.498 190 A HA 0.918 5.237 4.320 -0.000 0.000 0.298 190 A C -1.883 175.839 177.584 0.231 0.000 1.075 190 A CA -0.824 51.286 52.037 0.121 0.000 0.714 190 A CB 2.087 21.117 19.000 0.051 0.000 1.299 190 A HN 1.623 nan 8.150 nan 0.000 0.407 191 Y N -0.063 120.237 120.300 -0.001 0.000 2.521 191 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 191 Y C -0.237 175.528 175.900 -0.226 0.000 1.121 191 Y CA 0.122 58.211 58.100 -0.019 0.000 1.037 191 Y CB 1.829 40.285 38.460 -0.007 0.000 1.330 191 Y HN 1.308 nan 8.280 nan 0.000 0.452 192 G N 2.161 110.190 108.800 -1.284 0.000 2.733 192 G HA2 0.779 4.739 3.960 -0.000 0.000 0.297 192 G HA3 0.779 4.739 3.960 -0.000 0.000 0.297 192 G C -2.201 172.031 174.900 -1.114 0.000 1.422 192 G CA -0.357 43.900 45.100 -1.405 0.000 0.942 192 G HN 1.100 nan 8.290 nan 0.000 0.510 193 A N -0.251 122.212 122.820 -0.596 0.000 2.475 193 A HA 1.075 5.394 4.320 -0.000 0.000 0.301 193 A C -0.255 177.395 177.584 0.110 0.000 1.059 193 A CA -0.007 51.922 52.037 -0.181 0.000 0.710 193 A CB 1.818 20.789 19.000 -0.048 0.000 1.288 193 A HN 2.430 nan 8.150 nan 0.000 0.408 194 A N 1.128 123.988 122.820 0.067 0.000 2.609 194 A HA 0.731 5.050 4.320 -0.000 0.000 0.291 194 A C -1.524 176.078 177.584 0.030 0.000 1.096 194 A CA -0.660 51.462 52.037 0.142 0.000 0.684 194 A CB 0.920 20.103 19.000 0.305 0.000 1.282 194 A HN 0.684 nan 8.150 nan 0.000 0.412 195 D N 0.790 121.251 120.400 0.103 0.000 2.339 195 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 195 D C 0.104 176.469 176.300 0.108 0.000 1.115 195 D CA 0.293 54.335 54.000 0.070 0.000 0.917 195 D CB 0.687 41.533 40.800 0.078 0.000 1.192 195 D HN 0.428 nan 8.370 nan 0.000 0.428 196 R N -0.077 120.450 120.500 0.045 0.000 2.598 196 R HA 0.468 4.808 4.340 -0.000 0.000 0.279 196 R C 0.307 176.633 176.300 0.043 0.000 0.984 196 R CA -0.715 55.421 56.100 0.059 0.000 0.999 196 R CB 1.166 31.436 30.300 -0.051 0.000 1.114 196 R HN 0.459 nan 8.270 nan 0.000 0.493 197 T N -1.240 113.335 114.554 0.036 0.000 2.847 197 T HA 0.120 4.470 4.350 -0.000 0.000 0.279 197 T C 1.086 175.796 174.700 0.018 0.000 0.984 197 T CA -0.905 61.208 62.100 0.023 0.000 0.988 197 T CB 0.774 69.650 68.868 0.012 0.000 1.040 197 T HN 0.362 nan 8.240 nan 0.000 0.528 198 N N -0.089 118.622 118.700 0.019 0.000 2.061 198 N HA -0.116 4.624 4.740 -0.000 0.000 0.193 198 N C 1.680 177.206 175.510 0.026 0.000 1.030 198 N CA 0.974 54.036 53.050 0.020 0.000 0.856 198 N CB -0.769 37.729 38.487 0.018 0.000 1.023 198 N HN 0.540 nan 8.380 nan 0.000 0.424 199 L N 1.948 123.188 121.223 0.028 0.000 2.083 199 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 199 L C 2.114 179.024 176.870 0.066 0.000 1.083 199 L CA 1.604 56.469 54.840 0.041 0.000 0.752 199 L CB -0.701 41.379 42.059 0.035 0.000 0.899 199 L HN 0.206 nan 8.230 nan 0.000 0.433 200 Q N -0.822 119.015 119.800 0.061 0.000 2.167 200 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 200 Q C 1.954 177.991 176.000 0.063 0.000 0.970 200 Q CA 1.659 57.511 55.803 0.080 0.000 0.855 200 Q CB -0.063 28.645 28.738 -0.051 0.000 0.911 200 Q HN 0.646 nan 8.270 nan 0.000 0.438 201 E N 0.089 120.307 120.200 0.031 0.000 2.285 201 E HA -0.046 4.303 4.350 -0.000 0.000 0.194 201 E C 1.494 178.120 176.600 0.044 0.000 0.997 201 E CA 0.567 56.984 56.400 0.028 0.000 0.845 201 E CB 0.114 29.822 29.700 0.014 0.000 0.782 201 E HN 0.251 nan 8.360 nan 0.000 0.491 202 A N 1.125 123.975 122.820 0.049 0.000 2.235 202 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 202 A C 0.926 178.543 177.584 0.055 0.000 1.172 202 A CA 0.244 52.308 52.037 0.045 0.000 0.786 202 A CB 0.082 19.104 19.000 0.037 0.000 0.804 202 A HN 0.030 nan 8.150 nan 0.000 0.479 203 Q N -0.313 119.536 119.800 0.082 0.000 2.340 203 Q HA 0.207 4.547 4.340 -0.000 0.000 0.249 203 Q C -1.649 174.394 176.000 0.071 0.000 0.957 203 Q CA -1.824 54.033 55.803 0.090 0.000 0.882 203 Q CB 0.136 28.970 28.738 0.160 0.000 1.235 203 Q HN 0.141 nan 8.270 nan 0.000 0.439 204 P HA -0.040 nan 4.420 nan 0.000 0.217 204 P C -0.136 177.191 177.300 0.045 0.000 1.151 204 P CA 1.059 64.183 63.100 0.040 0.000 0.828 204 P CB 0.327 32.042 31.700 0.026 0.000 0.788 205 L N -0.896 120.359 121.223 0.053 0.000 2.307 205 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 205 L C 0.493 177.426 176.870 0.105 0.000 1.023 205 L CA -0.428 54.446 54.840 0.057 0.000 0.810 205 L CB 1.133 43.206 42.059 0.024 0.000 1.231 205 L HN 0.084 nan 8.230 nan 0.000 0.423 206 G N 2.134 110.986 108.800 0.087 0.000 2.785 206 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 206 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 206 G C -1.370 173.571 174.900 0.069 0.000 1.155 206 G CA -0.852 44.306 45.100 0.098 0.000 0.760 206 G HN 0.696 nan 8.290 nan 0.000 0.624 207 N N 0.651 119.376 118.700 0.042 0.000 2.500 207 N HA 0.839 5.579 4.740 -0.000 0.000 0.291 207 N C 0.156 175.670 175.510 0.008 0.000 1.092 207 N CA 1.111 54.176 53.050 0.025 0.000 0.890 207 N CB 1.678 40.181 38.487 0.026 0.000 1.466 207 N HN 2.055 nan 8.380 nan 0.000 0.507 208 G N 1.550 110.347 108.800 -0.005 0.000 2.316 208 G HA2 0.220 4.180 3.960 -0.000 0.000 0.296 208 G HA3 0.220 4.180 3.960 -0.000 0.000 0.296 208 G C -1.040 173.843 174.900 -0.029 0.000 1.399 208 G CA -0.646 44.443 45.100 -0.017 0.000 0.833 208 G HN 0.376 nan 8.290 nan 0.000 0.565 209 K N -0.561 119.823 120.400 -0.027 0.000 2.506 209 K HA 0.357 4.676 4.320 -0.000 0.000 0.204 209 K C -0.184 176.395 176.600 -0.035 0.000 1.045 209 K CA -0.164 56.108 56.287 -0.024 0.000 1.074 209 K CB 1.100 33.597 32.500 -0.005 0.000 0.842 209 K HN 0.242 nan 8.250 nan 0.000 0.514 210 K N 0.962 121.322 120.400 -0.066 0.000 2.543 210 K HA 0.487 4.806 4.320 -0.000 0.000 0.255 210 K C -1.876 174.620 176.600 -0.174 0.000 0.934 210 K CA -0.330 55.905 56.287 -0.087 0.000 0.810 210 K CB 1.962 34.442 32.500 -0.034 0.000 1.315 210 K HN 0.071 nan 8.250 nan 0.000 0.433 211 A N 3.143 125.771 122.820 -0.319 0.000 2.312 211 A HA 0.707 5.027 4.320 -0.000 0.000 0.326 211 A C -0.996 176.380 177.584 -0.348 0.000 1.172 211 A CA -0.430 51.306 52.037 -0.502 0.000 0.821 211 A CB 0.707 18.966 19.000 -1.234 0.000 1.166 211 A HN 0.737 nan 8.150 nan 0.000 0.493 212 E N 0.515 120.577 120.200 -0.229 0.000 2.343 212 E HA 0.587 4.937 4.350 -0.000 0.000 0.270 212 E C -1.436 175.102 176.600 -0.103 0.000 0.895 212 E CA -0.615 55.704 56.400 -0.135 0.000 0.767 212 E CB 2.349 32.072 29.700 0.038 0.000 1.248 212 E HN 0.690 nan 8.360 nan 0.000 0.440 213 Q N 2.168 121.890 119.800 -0.129 0.000 2.327 213 Q HA 0.346 4.686 4.340 -0.000 0.000 0.265 213 Q C -1.657 174.341 176.000 -0.004 0.000 0.993 213 Q CA -0.816 54.945 55.803 -0.071 0.000 0.885 213 Q CB 2.121 30.856 28.738 -0.006 0.000 1.379 213 Q HN 0.593 nan 8.270 nan 0.000 0.408 214 W N 1.136 122.432 121.300 -0.006 0.000 3.217 214 W HA 0.903 5.563 4.660 -0.001 0.000 0.323 214 W C -2.095 174.435 176.519 0.017 0.000 1.216 214 W CA -0.919 56.469 57.345 0.072 0.000 1.194 214 W CB 0.898 30.531 29.460 0.288 0.000 1.397 214 W HN 0.765 nan 8.180 nan 0.000 0.537 215 A N 2.223 125.173 122.820 0.216 0.000 2.549 215 A HA 0.810 5.130 4.320 -0.000 0.000 0.297 215 A C -0.674 177.044 177.584 0.224 0.000 1.061 215 A CA -0.542 51.495 52.037 0.000 0.000 0.690 215 A CB 1.623 20.553 19.000 -0.118 0.000 1.287 215 A HN 0.803 nan 8.150 nan 0.000 0.402 216 T N -0.841 113.848 114.554 0.225 0.000 2.885 216 T HA 0.849 5.199 4.350 -0.000 0.000 0.285 216 T C 0.053 174.803 174.700 0.082 0.000 1.019 216 T CA -0.180 62.045 62.100 0.208 0.000 1.010 216 T CB 1.885 70.957 68.868 0.340 0.000 1.022 216 T HN 1.803 nan 8.240 nan 0.000 0.466 217 G N 0.838 109.637 108.800 -0.001 0.000 2.620 217 G HA2 0.680 4.640 3.960 -0.000 0.000 0.301 217 G HA3 0.680 4.640 3.960 -0.000 0.000 0.301 217 G C -1.947 173.095 174.900 0.237 0.000 1.347 217 G CA -0.892 44.211 45.100 0.005 0.000 0.971 217 G HN 0.871 nan 8.290 nan 0.000 0.488 218 L N 0.726 122.196 121.223 0.412 0.000 2.431 218 L HA 0.757 5.096 4.340 -0.000 0.000 0.266 218 L C -0.564 176.438 176.870 0.219 0.000 0.978 218 L CA -0.777 54.269 54.840 0.344 0.000 0.822 218 L CB 2.521 44.704 42.059 0.207 0.000 1.310 218 L HN 0.830 nan 8.230 nan 0.000 0.409 219 K N 2.148 122.587 120.400 0.065 0.000 2.556 219 K HA 0.511 4.831 4.320 -0.000 0.000 0.274 219 K C -1.957 174.524 176.600 -0.199 0.000 0.966 219 K CA -0.906 55.217 56.287 -0.272 0.000 0.865 219 K CB 2.064 34.075 32.500 -0.815 0.000 1.444 219 K HN 0.315 nan 8.250 nan 0.000 0.433 220 Y N 1.656 121.661 120.300 -0.492 0.000 2.327 220 Y HA 0.364 4.914 4.550 -0.000 0.000 0.325 220 Y C -1.737 173.816 175.900 -0.579 0.000 0.999 220 Y CA -1.067 56.693 58.100 -0.567 0.000 1.195 220 Y CB 1.678 39.846 38.460 -0.485 0.000 1.132 220 Y HN 0.839 nan 8.280 nan 0.000 0.455 221 D N 5.309 125.027 120.400 -1.137 0.000 2.438 221 D HA 0.695 5.334 4.640 -0.000 0.000 0.257 221 D C -1.391 174.414 176.300 -0.825 0.000 1.148 221 D CA 0.122 53.644 54.000 -0.796 0.000 0.902 221 D CB 0.523 41.063 40.800 -0.433 0.000 1.062 221 D HN 0.782 nan 8.370 nan 0.000 0.518 222 A N 2.882 125.180 122.820 -0.870 0.000 2.569 222 A HA 0.510 4.830 4.320 -0.000 0.000 0.292 222 A C -0.182 177.203 177.584 -0.332 0.000 1.032 222 A CA -0.668 51.034 52.037 -0.559 0.000 0.669 222 A CB 0.281 18.944 19.000 -0.561 0.000 1.290 222 A HN 0.465 nan 8.150 nan 0.000 0.422 223 N N 1.404 119.980 118.700 -0.206 0.000 2.758 223 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 223 N C 0.319 175.705 175.510 -0.208 0.000 1.076 223 N CA 0.660 53.633 53.050 -0.129 0.000 0.696 223 N CB -0.907 37.575 38.487 -0.009 0.000 0.979 223 N HN 0.825 nan 8.380 nan 0.000 0.550 224 N N -2.326 116.183 118.700 -0.318 0.000 2.936 224 N HA -0.196 4.544 4.740 -0.000 0.000 0.236 224 N C -0.538 174.638 175.510 -0.558 0.000 0.930 224 N CA 1.649 54.370 53.050 -0.548 0.000 0.966 224 N CB -0.955 37.005 38.487 -0.878 0.000 1.090 224 N HN 0.586 nan 8.380 nan 0.000 0.592 225 I N 0.265 120.676 120.570 -0.265 0.000 2.377 225 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 225 I C -0.378 175.686 176.117 -0.088 0.000 0.987 225 I CA -0.844 60.410 61.300 -0.077 0.000 1.185 225 I CB 1.370 39.433 38.000 0.106 0.000 1.341 225 I HN -0.040 nan 8.210 nan 0.000 0.455 226 Y N 7.141 127.371 120.300 -0.117 0.000 2.327 226 Y HA 0.634 5.184 4.550 0.000 0.000 0.325 226 Y C -1.574 174.292 175.900 -0.057 0.000 0.999 226 Y CA -0.628 57.386 58.100 -0.144 0.000 1.195 226 Y CB 1.093 39.456 38.460 -0.161 0.000 1.132 226 Y HN 0.382 nan 8.280 nan 0.000 0.455 227 L N 5.939 126.866 121.223 -0.494 0.000 2.385 227 L HA 0.972 5.311 4.340 -0.000 0.000 0.273 227 L C -0.687 175.911 176.870 -0.453 0.000 0.990 227 L CA -1.005 53.683 54.840 -0.254 0.000 0.821 227 L CB 1.851 43.868 42.059 -0.071 0.000 1.279 227 L HN 0.719 nan 8.230 nan 0.000 0.412 228 A N 2.640 125.329 122.820 -0.217 0.000 2.539 228 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 228 A C -1.313 176.301 177.584 0.049 0.000 1.073 228 A CA -0.429 51.530 52.037 -0.130 0.000 0.700 228 A CB 2.112 21.084 19.000 -0.047 0.000 1.296 228 A HN 0.786 nan 8.150 nan 0.000 0.405 229 A N 1.364 124.251 122.820 0.111 0.000 2.486 229 A HA 0.801 5.120 4.320 -0.000 0.000 0.300 229 A C -0.903 176.779 177.584 0.163 0.000 1.048 229 A CA -0.600 51.513 52.037 0.125 0.000 0.696 229 A CB 1.230 20.294 19.000 0.107 0.000 1.278 229 A HN 0.869 nan 8.150 nan 0.000 0.405 230 N N -0.258 118.516 118.700 0.123 0.000 2.229 230 N HA 0.673 5.413 4.740 -0.000 0.000 0.298 230 N C -1.789 173.791 175.510 0.117 0.000 1.114 230 N CA -0.367 52.740 53.050 0.096 0.000 0.776 230 N CB 2.283 40.784 38.487 0.022 0.000 1.501 230 N HN 0.681 nan 8.380 nan 0.000 0.474 231 Y N 0.286 120.564 120.300 -0.037 0.000 2.479 231 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 231 Y C -0.757 175.003 175.900 -0.233 0.000 1.055 231 Y CA -0.370 57.676 58.100 -0.089 0.000 1.023 231 Y CB 1.691 40.144 38.460 -0.012 0.000 1.287 231 Y HN 0.610 nan 8.280 nan 0.000 0.447 232 G N 3.651 111.707 108.800 -1.241 0.000 2.608 232 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 232 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 232 G C -1.964 172.123 174.900 -1.355 0.000 1.425 232 G CA -0.958 43.361 45.100 -1.302 0.000 0.787 232 G HN 0.580 nan 8.290 nan 0.000 0.484 233 E N -1.338 118.099 120.200 -1.272 0.000 2.456 233 E HA 0.741 5.091 4.350 -0.000 0.000 0.276 233 E C -0.951 175.365 176.600 -0.473 0.000 0.981 233 E CA -0.939 55.034 56.400 -0.712 0.000 0.814 233 E CB 2.722 32.144 29.700 -0.464 0.000 1.382 233 E HN 0.768 nan 8.360 nan 0.000 0.459 234 T N -1.135 113.292 114.554 -0.212 0.000 2.853 234 T HA 0.625 4.974 4.350 -0.000 0.000 0.311 234 T C -1.178 173.503 174.700 -0.031 0.000 1.307 234 T CA -1.184 60.855 62.100 -0.101 0.000 1.019 234 T CB 1.526 70.353 68.868 -0.069 0.000 1.264 234 T HN 0.219 nan 8.240 nan 0.000 0.497 235 R N 1.894 122.382 120.500 -0.020 0.000 2.513 235 R HA 0.482 4.822 4.340 -0.000 0.000 0.301 235 R C -0.150 176.120 176.300 -0.051 0.000 0.968 235 R CA -0.834 55.260 56.100 -0.010 0.000 0.872 235 R CB 0.920 31.227 30.300 0.011 0.000 1.177 235 R HN 0.918 nan 8.270 nan 0.000 0.444 236 N N 1.106 119.796 118.700 -0.016 0.000 2.701 236 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 236 N C 0.208 175.671 175.510 -0.078 0.000 1.046 236 N CA 1.293 54.331 53.050 -0.019 0.000 0.733 236 N CB -0.450 37.980 38.487 -0.094 0.000 0.973 236 N HN 0.778 nan 8.380 nan 0.000 0.541 237 A N -1.224 121.617 122.820 0.034 0.000 2.009 237 A HA 0.132 4.452 4.320 -0.000 0.000 0.197 237 A C 0.889 178.688 177.584 0.358 0.000 1.471 237 A CA 0.401 52.502 52.037 0.105 0.000 0.973 237 A CB 0.241 19.220 19.000 -0.034 0.000 1.020 237 A HN 0.200 nan 8.150 nan 0.000 0.476 238 T N 4.511 119.156 114.554 0.153 0.000 2.769 238 T HA 0.341 4.691 4.350 -0.000 0.000 0.293 238 T C -2.614 171.986 174.700 -0.168 0.000 0.931 238 T CA -0.606 61.451 62.100 -0.072 0.000 1.139 238 T CB 0.652 69.486 68.868 -0.056 0.000 0.881 238 T HN 0.270 nan 8.240 nan 0.000 0.532 239 P HA 0.337 nan 4.420 nan 0.000 0.276 239 P C -0.489 176.554 177.300 -0.429 0.000 1.230 239 P CA -0.369 62.339 63.100 -0.652 0.000 0.776 239 P CB 0.511 31.805 31.700 -0.677 0.000 0.888 240 I N -0.904 119.457 120.570 -0.348 0.000 2.865 240 I HA 0.693 4.863 4.170 -0.000 0.000 0.302 240 I C -1.099 174.906 176.117 -0.186 0.000 1.140 240 I CA -0.826 60.351 61.300 -0.204 0.000 1.021 240 I CB 2.672 40.598 38.000 -0.123 0.000 1.233 240 I HN 0.063 nan 8.210 nan 0.000 0.427 241 T N 2.572 117.041 114.554 -0.142 0.000 2.921 241 T HA 0.305 4.655 4.350 -0.000 0.000 0.297 241 T C -0.716 173.912 174.700 -0.120 0.000 1.013 241 T CA -0.470 61.553 62.100 -0.127 0.000 0.990 241 T CB 1.279 70.070 68.868 -0.128 0.000 1.023 241 T HN 0.641 nan 8.240 nan 0.000 0.447 242 N N 2.195 120.836 118.700 -0.098 0.000 2.437 242 N HA 0.176 4.915 4.740 -0.000 0.000 0.243 242 N C 0.980 176.394 175.510 -0.160 0.000 1.041 242 N CA -0.303 52.682 53.050 -0.108 0.000 0.940 242 N CB 0.765 39.242 38.487 -0.017 0.000 1.133 242 N HN 0.494 nan 8.380 nan 0.000 0.506 243 K N 2.350 122.556 120.400 -0.323 0.000 2.280 243 K HA -0.086 4.233 4.320 -0.000 0.000 0.202 243 K C 0.768 177.217 176.600 -0.252 0.000 1.047 243 K CA 1.192 57.280 56.287 -0.331 0.000 0.942 243 K CB 0.033 32.270 32.500 -0.438 0.000 0.739 243 K HN 0.414 nan 8.250 nan 0.000 0.457 244 F N 0.650 120.597 119.950 -0.004 0.000 2.094 244 F HA -0.122 4.405 4.527 -0.000 0.000 0.291 244 F C 2.844 178.642 175.800 -0.002 0.000 1.109 244 F CA 1.375 59.374 58.000 -0.001 0.000 1.221 244 F CB -1.328 37.673 39.000 0.002 0.000 1.014 244 F HN 0.040 nan 8.300 nan 0.000 0.473 245 T N -3.151 111.515 114.554 0.187 0.000 3.067 245 T HA 0.027 4.376 4.350 -0.000 0.000 0.261 245 T C 0.681 175.408 174.700 0.046 0.000 1.110 245 T CA 0.694 62.854 62.100 0.100 0.000 1.113 245 T CB -0.926 67.991 68.868 0.083 0.000 0.917 245 T HN 0.408 nan 8.240 nan 0.000 0.499 246 N N 0.620 119.329 118.700 0.016 0.000 2.747 246 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 246 N C -0.857 174.642 175.510 -0.018 0.000 1.107 246 N CA 0.615 53.657 53.050 -0.014 0.000 0.707 246 N CB -1.536 36.949 38.487 -0.003 0.000 1.054 246 N HN 0.428 nan 8.380 nan 0.000 0.555 247 T N 0.055 114.599 114.554 -0.016 0.000 2.922 247 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 247 T C 0.164 174.837 174.700 -0.045 0.000 1.005 247 T CA -0.206 61.884 62.100 -0.017 0.000 1.061 247 T CB 1.588 70.458 68.868 0.003 0.000 1.007 247 T HN 0.088 nan 8.240 nan 0.000 0.502 248 S N -0.160 115.511 115.700 -0.049 0.000 2.618 248 S HA 0.943 5.413 4.470 -0.000 0.000 0.277 248 S C 0.093 174.641 174.600 -0.086 0.000 1.138 248 S CA -0.519 57.624 58.200 -0.094 0.000 0.844 248 S CB 2.208 65.338 63.200 -0.116 0.000 1.127 248 S HN 1.165 nan 8.310 nan 0.000 0.474 249 G N 0.286 108.976 108.800 -0.183 0.000 2.455 249 G HA2 0.452 4.411 3.960 -0.000 0.000 0.223 249 G HA3 0.452 4.411 3.960 -0.000 0.000 0.223 249 G C -2.365 172.305 174.900 -0.383 0.000 1.226 249 G CA -0.636 44.393 45.100 -0.118 0.000 0.948 249 G HN 0.455 nan 8.290 nan 0.000 0.478 250 F N 1.046 120.980 119.950 -0.025 0.000 2.577 250 F HA 0.786 5.313 4.527 -0.001 0.000 0.318 250 F C 0.793 176.572 175.800 -0.035 0.000 1.065 250 F CA -0.316 57.661 58.000 -0.038 0.000 0.929 250 F CB 2.145 41.137 39.000 -0.014 0.000 1.237 250 F HN 0.734 nan 8.300 nan 0.000 0.468 251 A N 1.903 124.787 122.820 0.107 0.000 2.477 251 A HA 0.192 4.511 4.320 -0.000 0.000 0.246 251 A C 1.069 178.696 177.584 0.071 0.000 1.078 251 A CA -0.345 51.725 52.037 0.056 0.000 0.770 251 A CB 0.072 19.084 19.000 0.019 0.000 1.011 251 A HN 0.851 nan 8.150 nan 0.000 0.494 252 N N 0.418 119.149 118.700 0.051 0.000 2.142 252 N HA -0.052 4.687 4.740 -0.000 0.000 0.186 252 N C 0.386 175.914 175.510 0.031 0.000 1.023 252 N CA 1.226 54.301 53.050 0.042 0.000 0.852 252 N CB 0.017 38.526 38.487 0.036 0.000 0.998 252 N HN 0.604 nan 8.380 nan 0.000 0.424 253 K N 0.356 120.771 120.400 0.026 0.000 2.546 253 K HA 0.251 4.570 4.320 -0.000 0.000 0.264 253 K C -1.324 175.277 176.600 0.001 0.000 0.937 253 K CA -0.246 56.051 56.287 0.016 0.000 0.833 253 K CB 1.804 34.321 32.500 0.029 0.000 1.378 253 K HN 0.151 nan 8.250 nan 0.000 0.432 254 T N -0.449 114.088 114.554 -0.029 0.000 2.883 254 T HA 0.580 4.929 4.350 -0.000 0.000 0.301 254 T C -1.083 173.547 174.700 -0.117 0.000 1.158 254 T CA -0.775 61.292 62.100 -0.054 0.000 1.007 254 T CB 1.849 70.684 68.868 -0.054 0.000 1.186 254 T HN 0.415 nan 8.240 nan 0.000 0.499 255 Q N 1.491 121.217 119.800 -0.123 0.000 2.290 255 Q HA 0.417 4.756 4.340 -0.000 0.000 0.269 255 Q C -1.534 174.321 176.000 -0.241 0.000 1.016 255 Q CA -0.867 54.812 55.803 -0.205 0.000 0.754 255 Q CB 1.900 30.645 28.738 0.011 0.000 1.247 255 Q HN 0.668 nan 8.270 nan 0.000 0.451 256 D N 2.067 122.187 120.400 -0.467 0.000 2.362 256 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 256 D C -0.695 175.431 176.300 -0.289 0.000 1.050 256 D CA -0.476 53.329 54.000 -0.326 0.000 0.839 256 D CB 2.567 43.195 40.800 -0.287 0.000 1.283 256 D HN 0.122 nan 8.370 nan 0.000 0.477 257 V N 1.995 121.831 119.914 -0.131 0.000 2.577 257 V HA 0.448 4.567 4.120 -0.000 0.000 0.303 257 V C -0.740 175.281 176.094 -0.122 0.000 1.042 257 V CA -0.828 61.463 62.300 -0.014 0.000 0.872 257 V CB 2.164 34.044 31.823 0.095 0.000 0.998 257 V HN 0.361 nan 8.190 nan 0.000 0.423 258 L N 5.739 126.928 121.223 -0.056 0.000 2.410 258 L HA 0.704 5.043 4.340 -0.000 0.000 0.270 258 L C -0.694 176.185 176.870 0.014 0.000 0.983 258 L CA -0.342 54.449 54.840 -0.082 0.000 0.822 258 L CB 1.879 43.900 42.059 -0.063 0.000 1.285 258 L HN 0.557 nan 8.230 nan 0.000 0.409 259 L N 3.281 124.518 121.223 0.023 0.000 2.422 259 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 259 L C -0.828 176.095 176.870 0.088 0.000 0.984 259 L CA -0.829 54.060 54.840 0.082 0.000 0.819 259 L CB 2.727 44.860 42.059 0.123 0.000 1.330 259 L HN 0.197 nan 8.230 nan 0.000 0.410 260 V N 1.356 121.334 119.914 0.108 0.000 2.777 260 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 260 V C -0.764 175.417 176.094 0.145 0.000 1.112 260 V CA -0.488 61.895 62.300 0.138 0.000 0.917 260 V CB 2.005 33.932 31.823 0.173 0.000 1.018 260 V HN 0.854 nan 8.190 nan 0.000 0.426 261 A N 4.443 127.350 122.820 0.145 0.000 2.374 261 A HA 0.938 5.258 4.320 -0.000 0.000 0.305 261 A C -0.907 176.772 177.584 0.157 0.000 1.053 261 A CA -0.521 51.597 52.037 0.135 0.000 0.726 261 A CB 1.787 20.851 19.000 0.105 0.000 1.229 261 A HN 0.787 nan 8.150 nan 0.000 0.431 262 Q N 0.086 119.991 119.800 0.174 0.000 2.462 262 Q HA 0.542 4.882 4.340 -0.000 0.000 0.285 262 Q C -2.064 174.031 176.000 0.158 0.000 1.035 262 Q CA -0.674 55.224 55.803 0.158 0.000 0.799 262 Q CB 2.880 31.692 28.738 0.123 0.000 1.452 262 Q HN 0.752 nan 8.270 nan 0.000 0.404 263 Y N 0.750 121.031 120.300 -0.032 0.000 2.457 263 Y HA 0.350 4.900 4.550 -0.001 0.000 0.343 263 Y C -1.429 174.343 175.900 -0.212 0.000 0.994 263 Y CA -0.652 57.352 58.100 -0.159 0.000 1.031 263 Y CB 2.218 40.523 38.460 -0.258 0.000 1.246 263 Y HN 0.576 nan 8.280 nan 0.000 0.449 264 Q N 5.186 124.530 119.800 -0.759 0.000 2.400 264 Q HA 0.402 4.742 4.340 -0.000 0.000 0.255 264 Q C -1.851 173.762 176.000 -0.645 0.000 1.008 264 Q CA -0.242 55.263 55.803 -0.497 0.000 0.841 264 Q CB 0.290 28.796 28.738 -0.387 0.000 1.220 264 Q HN 0.577 nan 8.270 nan 0.000 0.474 265 F N 2.053 121.829 119.950 -0.290 0.000 2.410 265 F HA 0.103 4.629 4.527 -0.000 0.000 0.334 265 F C 1.268 176.832 175.800 -0.394 0.000 1.134 265 F CA 0.085 57.886 58.000 -0.331 0.000 1.227 265 F CB 0.887 39.400 39.000 -0.811 0.000 1.194 265 F HN 0.674 nan 8.300 nan 0.000 0.571 266 D N 1.018 121.420 120.400 0.003 0.000 2.182 266 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 266 D C 1.626 177.960 176.300 0.057 0.000 0.986 266 D CA 1.717 55.738 54.000 0.035 0.000 0.847 266 D CB -0.222 40.671 40.800 0.155 0.000 0.942 266 D HN 0.501 nan 8.370 nan 0.000 0.467 267 F N -2.470 117.562 119.950 0.137 0.000 2.811 267 F HA 0.397 4.923 4.527 -0.001 0.000 0.301 267 F C 1.546 177.314 175.800 -0.055 0.000 1.151 267 F CA 0.259 58.308 58.000 0.081 0.000 1.412 267 F CB -0.111 38.962 39.000 0.120 0.000 1.113 267 F HN -0.046 nan 8.300 nan 0.000 0.579 268 G N 0.699 109.309 108.800 -0.317 0.000 2.201 268 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.212 268 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.212 268 G C -0.401 174.192 174.900 -0.511 0.000 0.994 268 G CA -0.126 44.688 45.100 -0.477 0.000 0.644 268 G HN 0.444 nan 8.290 nan 0.000 0.508 269 L N 1.661 122.647 121.223 -0.395 0.000 2.265 269 L HA 0.758 5.098 4.340 -0.000 0.000 0.288 269 L C 0.608 177.533 176.870 0.092 0.000 1.058 269 L CA -0.728 54.077 54.840 -0.058 0.000 0.809 269 L CB 0.909 43.032 42.059 0.108 0.000 1.179 269 L HN 0.232 nan 8.230 nan 0.000 0.429 270 R N 7.576 128.133 120.500 0.093 0.000 2.396 270 R HA 0.474 4.814 4.340 -0.000 0.000 0.292 270 R C -2.690 173.698 176.300 0.146 0.000 1.240 270 R CA -1.702 54.471 56.100 0.122 0.000 1.270 270 R CB 0.840 31.211 30.300 0.118 0.000 1.108 270 R HN 0.437 nan 8.270 nan 0.000 0.573 271 P HA 0.053 nan 4.420 nan 0.000 0.275 271 P C -0.928 176.470 177.300 0.163 0.000 1.227 271 P CA -0.138 63.082 63.100 0.200 0.000 0.781 271 P CB 1.825 33.679 31.700 0.256 0.000 0.906 272 S N 2.698 118.485 115.700 0.147 0.000 2.526 272 S HA 0.693 5.163 4.470 -0.000 0.000 0.293 272 S C -1.080 173.609 174.600 0.149 0.000 1.092 272 S CA -0.683 57.598 58.200 0.135 0.000 0.980 272 S CB 0.416 63.681 63.200 0.109 0.000 1.048 272 S HN 0.201 nan 8.310 nan 0.000 0.483 273 I N 3.117 123.776 120.570 0.149 0.000 2.548 273 I HA 0.696 4.866 4.170 -0.000 0.000 0.287 273 I C -0.076 176.139 176.117 0.164 0.000 1.103 273 I CA -0.373 61.025 61.300 0.162 0.000 1.049 273 I CB 1.010 39.099 38.000 0.149 0.000 1.232 273 I HN 0.874 nan 8.210 nan 0.000 0.429 274 A N 5.827 128.757 122.820 0.183 0.000 2.569 274 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 274 A C -2.243 175.424 177.584 0.138 0.000 1.136 274 A CA -0.532 51.597 52.037 0.154 0.000 0.710 274 A CB 2.454 21.537 19.000 0.137 0.000 1.303 274 A HN 0.547 nan 8.150 nan 0.000 0.413 275 Y N 0.097 120.298 120.300 -0.164 0.000 2.401 275 Y HA 0.649 5.199 4.550 -0.000 0.000 0.330 275 Y C -0.813 174.794 175.900 -0.487 0.000 1.071 275 Y CA -0.269 57.565 58.100 -0.444 0.000 1.049 275 Y CB 2.115 40.308 38.460 -0.445 0.000 1.239 275 Y HN 0.697 nan 8.280 nan 0.000 0.437 276 T N 6.664 120.312 114.554 -1.509 0.000 2.893 276 T HA 0.536 4.886 4.350 -0.000 0.000 0.293 276 T C -1.634 172.292 174.700 -1.291 0.000 1.027 276 T CA -0.978 60.367 62.100 -1.259 0.000 0.988 276 T CB 1.588 69.775 68.868 -1.135 0.000 1.043 276 T HN 0.564 nan 8.240 nan 0.000 0.461 277 K N 1.576 121.503 120.400 -0.789 0.000 2.616 277 K HA 0.511 4.831 4.320 -0.000 0.000 0.255 277 K C -1.611 174.837 176.600 -0.253 0.000 0.995 277 K CA -0.448 55.543 56.287 -0.493 0.000 0.860 277 K CB 1.555 33.806 32.500 -0.416 0.000 1.264 277 K HN 0.581 nan 8.250 nan 0.000 0.451 278 S N 4.055 119.658 115.700 -0.162 0.000 2.605 278 S HA 0.510 4.980 4.470 -0.000 0.000 0.308 278 S C -1.621 172.951 174.600 -0.046 0.000 1.113 278 S CA -0.795 57.349 58.200 -0.092 0.000 1.049 278 S CB 0.563 63.734 63.200 -0.049 0.000 1.001 278 S HN 0.605 nan 8.310 nan 0.000 0.480 279 K N 2.768 123.147 120.400 -0.035 0.000 2.397 279 K HA 0.823 5.143 4.320 -0.000 0.000 0.253 279 K C -0.646 175.952 176.600 -0.004 0.000 0.932 279 K CA -0.947 55.335 56.287 -0.008 0.000 0.795 279 K CB 1.795 34.299 32.500 0.006 0.000 1.159 279 K HN 0.464 nan 8.250 nan 0.000 0.424 280 A N 3.413 126.236 122.820 0.005 0.000 2.327 280 A HA 0.417 4.737 4.320 -0.000 0.000 0.283 280 A C -0.794 176.800 177.584 0.017 0.000 1.127 280 A CA -0.633 51.409 52.037 0.008 0.000 0.810 280 A CB 0.419 19.424 19.000 0.007 0.000 1.066 280 A HN 0.785 nan 8.150 nan 0.000 0.492 281 K N 1.143 121.555 120.400 0.020 0.000 2.316 281 K HA 0.465 4.785 4.320 -0.000 0.000 0.251 281 K C -1.056 175.561 176.600 0.029 0.000 0.934 281 K CA -0.804 55.499 56.287 0.027 0.000 0.802 281 K CB 1.531 34.050 32.500 0.032 0.000 1.171 281 K HN 0.657 nan 8.250 nan 0.000 0.426 282 D N -0.342 120.076 120.400 0.030 0.000 3.012 282 D HA -0.144 4.495 4.640 -0.000 0.000 0.222 282 D C -0.228 176.090 176.300 0.030 0.000 1.167 282 D CA 0.614 54.632 54.000 0.030 0.000 0.854 282 D CB -1.784 39.034 40.800 0.031 0.000 1.107 282 D HN 0.175 nan 8.370 nan 0.000 0.421 283 V N 2.111 122.043 119.914 0.029 0.000 2.584 283 V HA -0.113 4.006 4.120 -0.000 0.000 0.303 283 V C 1.274 177.387 176.094 0.031 0.000 1.035 283 V CA 0.239 62.556 62.300 0.029 0.000 1.172 283 V CB 0.462 32.300 31.823 0.025 0.000 0.896 283 V HN 0.093 nan 8.190 nan 0.000 0.486 284 E N 5.192 125.412 120.200 0.032 0.000 2.463 284 E HA 0.180 4.530 4.350 -0.000 0.000 0.248 284 E C 1.174 177.793 176.600 0.033 0.000 1.106 284 E CA 0.726 57.145 56.400 0.032 0.000 0.946 284 E CB -0.255 29.465 29.700 0.032 0.000 0.971 284 E HN 1.020 nan 8.360 nan 0.000 0.478 285 G N 3.020 111.839 108.800 0.032 0.000 2.475 285 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.209 285 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.209 285 G C 0.780 175.703 174.900 0.038 0.000 1.127 285 G CA 0.067 45.188 45.100 0.035 0.000 0.681 285 G HN 0.433 nan 8.290 nan 0.000 0.517 286 I N 2.101 122.696 120.570 0.042 0.000 2.585 286 I HA 0.490 4.660 4.170 -0.000 0.000 0.254 286 I C 2.180 178.321 176.117 0.040 0.000 1.129 286 I CA 2.225 63.554 61.300 0.047 0.000 1.455 286 I CB -0.363 37.670 38.000 0.055 0.000 1.111 286 I HN 1.524 nan 8.210 nan 0.000 0.433 287 G N 0.189 109.010 108.800 0.035 0.000 2.662 287 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 287 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 287 G C -0.844 174.075 174.900 0.032 0.000 1.212 287 G CA -0.214 44.906 45.100 0.032 0.000 0.968 287 G HN 0.199 nan 8.290 nan 0.000 0.576 288 D N 1.169 121.589 120.400 0.033 0.000 2.232 288 D HA 0.569 5.209 4.640 -0.000 0.000 0.242 288 D C 0.186 176.506 176.300 0.034 0.000 1.093 288 D CA 0.156 54.175 54.000 0.032 0.000 0.845 288 D CB 1.720 42.540 40.800 0.033 0.000 1.124 288 D HN 0.745 nan 8.370 nan 0.000 0.467 289 V N 1.021 120.953 119.914 0.030 0.000 2.709 289 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 289 V C -0.346 175.763 176.094 0.025 0.000 1.062 289 V CA -1.144 61.175 62.300 0.031 0.000 0.901 289 V CB 2.267 34.108 31.823 0.030 0.000 1.003 289 V HN 0.267 nan 8.190 nan 0.000 0.425 290 D N 2.422 122.839 120.400 0.028 0.000 2.350 290 D HA 0.454 5.093 4.640 -0.000 0.000 0.249 290 D C 0.774 177.087 176.300 0.022 0.000 1.119 290 D CA -0.052 53.961 54.000 0.021 0.000 0.886 290 D CB 1.988 42.803 40.800 0.026 0.000 1.195 290 D HN 0.453 nan 8.370 nan 0.000 0.437 291 L N 0.858 122.092 121.223 0.019 0.000 2.388 291 L HA 0.206 4.546 4.340 -0.000 0.000 0.209 291 L C 0.222 177.127 176.870 0.057 0.000 1.061 291 L CA 0.340 55.200 54.840 0.033 0.000 0.834 291 L CB 0.317 42.401 42.059 0.042 0.000 1.029 291 L HN 0.122 nan 8.230 nan 0.000 0.473 292 V N -0.002 119.937 119.914 0.042 0.000 2.888 292 V HA 0.518 4.637 4.120 -0.000 0.000 0.309 292 V C -1.211 174.858 176.094 -0.041 0.000 1.114 292 V CA -0.722 61.623 62.300 0.075 0.000 0.940 292 V CB 2.097 33.968 31.823 0.081 0.000 1.021 292 V HN 0.217 nan 8.190 nan 0.000 0.426 293 N N 2.998 121.688 118.700 -0.017 0.000 3.063 293 N HA 0.435 5.174 4.740 -0.000 0.000 0.242 293 N C -1.607 173.876 175.510 -0.044 0.000 1.146 293 N CA -0.357 52.598 53.050 -0.157 0.000 0.974 293 N CB 1.691 40.158 38.487 -0.032 0.000 1.584 293 N HN 0.794 nan 8.380 nan 0.000 0.636 294 Y N 0.728 120.860 120.300 -0.280 0.000 2.814 294 Y HA 0.678 5.228 4.550 -0.000 0.000 0.348 294 Y C -2.055 173.673 175.900 -0.287 0.000 1.245 294 Y CA -1.273 56.705 58.100 -0.204 0.000 1.086 294 Y CB 0.517 38.781 38.460 -0.326 0.000 1.373 294 Y HN 0.086 nan 8.280 nan 0.000 0.451 295 F N 1.278 121.377 119.950 0.248 0.000 2.538 295 F HA 0.634 5.161 4.527 -0.001 0.000 0.325 295 F C -0.107 175.800 175.800 0.178 0.000 1.066 295 F CA -0.727 57.396 58.000 0.205 0.000 0.946 295 F CB 2.050 41.104 39.000 0.089 0.000 1.199 295 F HN 0.582 nan 8.300 nan 0.000 0.473 296 E N 1.979 122.375 120.200 0.327 0.000 2.256 296 E HA 0.571 4.920 4.350 -0.000 0.000 0.268 296 E C -2.062 174.644 176.600 0.178 0.000 0.877 296 E CA -0.467 56.042 56.400 0.181 0.000 0.757 296 E CB 2.253 32.088 29.700 0.226 0.000 1.183 296 E HN 0.426 nan 8.360 nan 0.000 0.418 297 V N 2.742 122.746 119.914 0.149 0.000 2.588 297 V HA 0.867 4.987 4.120 -0.000 0.000 0.304 297 V C 0.261 176.489 176.094 0.223 0.000 1.042 297 V CA -0.240 62.174 62.300 0.190 0.000 0.877 297 V CB 1.667 33.619 31.823 0.216 0.000 0.996 297 V HN 0.769 nan 8.190 nan 0.000 0.425 298 G N 2.515 111.433 108.800 0.197 0.000 2.623 298 G HA2 0.886 4.845 3.960 -0.000 0.000 0.290 298 G HA3 0.886 4.845 3.960 -0.000 0.000 0.290 298 G C -1.584 173.417 174.900 0.168 0.000 1.437 298 G CA -0.041 45.180 45.100 0.202 0.000 0.798 298 G HN 1.241 nan 8.290 nan 0.000 0.488 299 A N -0.369 122.553 122.820 0.170 0.000 2.547 299 A HA 0.884 5.203 4.320 -0.000 0.000 0.297 299 A C -0.571 177.094 177.584 0.134 0.000 1.056 299 A CA -0.459 51.663 52.037 0.143 0.000 0.688 299 A CB 1.781 20.869 19.000 0.148 0.000 1.282 299 A HN 1.030 nan 8.150 nan 0.000 0.400 300 T N 1.213 115.796 114.554 0.048 0.000 2.863 300 T HA 0.600 4.949 4.350 -0.000 0.000 0.285 300 T C -1.526 173.066 174.700 -0.180 0.000 1.009 300 T CA -0.104 61.949 62.100 -0.078 0.000 0.989 300 T CB 1.102 69.813 68.868 -0.262 0.000 1.004 300 T HN 0.598 nan 8.240 nan 0.000 0.455 301 Y N 2.376 122.461 120.300 -0.358 0.000 2.338 301 Y HA 0.536 5.086 4.550 -0.000 0.000 0.333 301 Y C -1.730 173.858 175.900 -0.521 0.000 0.968 301 Y CA -1.338 56.539 58.100 -0.371 0.000 1.123 301 Y CB 0.874 39.140 38.460 -0.324 0.000 1.165 301 Y HN 0.616 nan 8.280 nan 0.000 0.452 302 Y N 7.025 126.946 120.300 -0.632 0.000 2.367 302 Y HA 0.239 4.789 4.550 -0.000 0.000 0.342 302 Y C 0.292 175.961 175.900 -0.386 0.000 0.979 302 Y CA -0.465 57.441 58.100 -0.324 0.000 1.161 302 Y CB 0.404 38.730 38.460 -0.223 0.000 1.155 302 Y HN 0.698 nan 8.280 nan 0.000 0.503 303 F N 1.272 121.356 119.950 0.223 0.000 2.163 303 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 303 F C 0.868 176.774 175.800 0.177 0.000 1.094 303 F CA 1.087 59.264 58.000 0.295 0.000 1.290 303 F CB -0.030 39.142 39.000 0.288 0.000 1.017 303 F HN 0.595 nan 8.300 nan 0.000 0.483 304 N N -1.117 117.790 118.700 0.345 0.000 3.517 304 N HA 0.064 4.804 4.740 -0.000 0.000 0.329 304 N C -0.244 175.360 175.510 0.157 0.000 1.569 304 N CA -0.551 52.619 53.050 0.200 0.000 0.852 304 N CB 0.129 38.727 38.487 0.185 0.000 1.955 304 N HN -0.021 nan 8.380 nan 0.000 0.555 305 K N -1.073 119.374 120.400 0.078 0.000 2.525 305 K HA 0.229 4.548 4.320 -0.000 0.000 0.192 305 K C -0.195 176.433 176.600 0.047 0.000 1.029 305 K CA 1.034 57.336 56.287 0.025 0.000 1.029 305 K CB -0.401 32.088 32.500 -0.019 0.000 0.814 305 K HN 0.449 nan 8.250 nan 0.000 0.503 306 N N -0.665 118.090 118.700 0.092 0.000 2.257 306 N HA 0.146 4.886 4.740 -0.000 0.000 0.200 306 N C -0.743 174.818 175.510 0.086 0.000 1.163 306 N CA -0.215 52.847 53.050 0.019 0.000 0.891 306 N CB 0.662 39.178 38.487 0.048 0.000 1.067 306 N HN 0.036 nan 8.380 nan 0.000 0.497 307 M N 0.773 120.518 119.600 0.242 0.000 2.457 307 M HA 0.529 5.008 4.480 -0.000 0.000 0.300 307 M C -1.560 175.036 176.300 0.493 0.000 1.141 307 M CA -0.615 54.883 55.300 0.330 0.000 0.901 307 M CB 1.951 34.715 32.600 0.273 0.000 1.687 307 M HN 0.071 nan 8.290 nan 0.000 0.449 308 S N 1.275 117.261 115.700 0.476 0.000 2.595 308 S HA 0.960 5.430 4.470 -0.000 0.000 0.270 308 S C -1.085 173.741 174.600 0.377 0.000 1.145 308 S CA -0.300 58.159 58.200 0.432 0.000 0.825 308 S CB 1.520 64.813 63.200 0.155 0.000 1.107 308 S HN 0.987 nan 8.310 nan 0.000 0.461 309 T N -0.757 113.975 114.554 0.296 0.000 2.864 309 T HA 0.878 5.228 4.350 -0.000 0.000 0.299 309 T C -1.291 173.504 174.700 0.157 0.000 1.166 309 T CA -0.748 61.460 62.100 0.180 0.000 1.007 309 T CB 1.323 70.320 68.868 0.215 0.000 1.219 309 T HN 1.955 nan 8.240 nan 0.000 0.506 310 Y N -1.958 118.385 120.300 0.073 0.000 2.641 310 Y HA 0.704 5.254 4.550 -0.000 0.000 0.333 310 Y C -2.180 173.774 175.900 0.091 0.000 1.174 310 Y CA -1.653 56.477 58.100 0.051 0.000 1.057 310 Y CB 0.695 39.162 38.460 0.012 0.000 1.322 310 Y HN 0.567 nan 8.280 nan 0.000 0.457 311 V N 2.493 122.579 119.914 0.288 0.000 2.443 311 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 311 V C -1.215 175.078 176.094 0.332 0.000 1.021 311 V CA -0.426 62.022 62.300 0.247 0.000 0.848 311 V CB 1.319 33.230 31.823 0.147 0.000 0.998 311 V HN 0.801 nan 8.190 nan 0.000 0.424 312 D N 2.834 123.472 120.400 0.398 0.000 2.192 312 D HA 0.444 5.083 4.640 -0.000 0.000 0.246 312 D C -1.517 175.058 176.300 0.457 0.000 1.042 312 D CA -0.201 54.034 54.000 0.392 0.000 0.847 312 D CB 1.699 42.715 40.800 0.360 0.000 1.186 312 D HN 0.448 nan 8.370 nan 0.000 0.461 313 Y N 4.906 125.318 120.300 0.186 0.000 2.329 313 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 313 Y C -1.346 174.527 175.900 -0.046 0.000 0.992 313 Y CA -1.349 56.802 58.100 0.084 0.000 1.151 313 Y CB 0.605 39.111 38.460 0.076 0.000 1.150 313 Y HN 0.229 nan 8.280 nan 0.000 0.450 314 I N 8.205 128.562 120.570 -0.355 0.000 2.312 314 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 314 I C 0.066 175.759 176.117 -0.707 0.000 1.031 314 I CA -0.394 60.465 61.300 -0.736 0.000 1.293 314 I CB 1.002 38.227 38.000 -1.292 0.000 1.403 314 I HN 0.626 nan 8.210 nan 0.000 0.484 315 I N 6.156 126.399 120.570 -0.546 0.000 2.257 315 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 315 I C 0.672 176.755 176.117 -0.056 0.000 1.137 315 I CA -0.416 60.683 61.300 -0.335 0.000 1.255 315 I CB -0.226 37.640 38.000 -0.222 0.000 1.485 315 I HN 0.467 nan 8.210 nan 0.000 0.534 316 N N 4.191 122.824 118.700 -0.111 0.000 2.411 316 N HA -0.059 4.681 4.740 -0.000 0.000 0.261 316 N C 0.797 176.363 175.510 0.093 0.000 1.248 316 N CA 0.579 53.626 53.050 -0.004 0.000 0.885 316 N CB 0.908 39.384 38.487 -0.018 0.000 1.062 316 N HN 0.407 nan 8.380 nan 0.000 0.471 317 Q N 2.499 122.387 119.800 0.147 0.000 2.319 317 Q HA 0.205 4.545 4.340 -0.000 0.000 0.209 317 Q C 0.226 176.293 176.000 0.111 0.000 0.884 317 Q CA -0.185 55.713 55.803 0.159 0.000 0.938 317 Q CB 0.586 29.461 28.738 0.228 0.000 1.098 317 Q HN 0.591 nan 8.270 nan 0.000 0.517 318 I N 3.442 124.070 120.570 0.097 0.000 2.872 318 I HA -0.088 4.082 4.170 -0.000 0.000 0.291 318 I C 0.748 176.910 176.117 0.076 0.000 1.216 318 I CA 0.521 61.870 61.300 0.081 0.000 1.424 318 I CB 0.176 38.226 38.000 0.083 0.000 1.351 318 I HN 0.177 nan 8.210 nan 0.000 0.592 319 D N 3.476 123.918 120.400 0.070 0.000 2.198 319 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 319 D C 0.746 177.088 176.300 0.070 0.000 1.010 319 D CA -0.431 53.609 54.000 0.067 0.000 0.880 319 D CB 1.565 42.403 40.800 0.062 0.000 1.209 319 D HN 0.514 nan 8.370 nan 0.000 0.451 320 S N 1.430 117.171 115.700 0.068 0.000 2.461 320 S HA -0.222 4.247 4.470 -0.000 0.000 0.246 320 S C 0.574 175.229 174.600 0.091 0.000 1.007 320 S CA 0.984 59.229 58.200 0.075 0.000 0.976 320 S CB -0.241 62.998 63.200 0.065 0.000 0.763 320 S HN 0.530 nan 8.310 nan 0.000 0.508 321 D N 1.514 121.964 120.400 0.083 0.000 2.388 321 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 321 D C -0.000 176.366 176.300 0.111 0.000 1.133 321 D CA -0.138 53.917 54.000 0.091 0.000 0.831 321 D CB -0.484 40.353 40.800 0.061 0.000 0.962 321 D HN 0.357 nan 8.370 nan 0.000 0.502 322 N N 2.075 120.843 118.700 0.113 0.000 2.434 322 N HA -0.090 4.649 4.740 -0.000 0.000 0.268 322 N C 1.171 176.778 175.510 0.161 0.000 1.256 322 N CA 0.061 53.174 53.050 0.104 0.000 0.914 322 N CB 0.785 39.315 38.487 0.071 0.000 1.088 322 N HN -0.165 nan 8.380 nan 0.000 0.478 323 K N 3.864 124.359 120.400 0.157 0.000 2.218 323 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 323 K C 1.481 178.224 176.600 0.237 0.000 1.046 323 K CA 1.007 57.434 56.287 0.233 0.000 0.933 323 K CB -0.031 32.554 32.500 0.142 0.000 0.728 323 K HN 0.624 nan 8.250 nan 0.000 0.454 324 L N -0.750 120.503 121.223 0.049 0.000 2.446 324 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 324 L C 1.246 177.889 176.870 -0.378 0.000 1.116 324 L CA 0.653 55.431 54.840 -0.105 0.000 0.844 324 L CB -0.174 41.840 42.059 -0.073 0.000 0.970 324 L HN 0.412 nan 8.230 nan 0.000 0.457 325 G N -0.068 108.547 108.800 -0.308 0.000 2.159 325 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.227 325 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.227 325 G C 0.270 175.057 174.900 -0.188 0.000 0.986 325 G CA -0.072 44.769 45.100 -0.432 0.000 0.651 325 G HN 0.044 nan 8.290 nan 0.000 0.523 326 V N 1.337 121.189 119.914 -0.104 0.000 2.720 326 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 326 V C 1.765 177.852 176.094 -0.012 0.000 1.071 326 V CA 0.712 62.982 62.300 -0.049 0.000 1.199 326 V CB 0.738 32.555 31.823 -0.009 0.000 0.900 326 V HN 0.906 nan 8.190 nan 0.000 0.494 327 G N 3.341 112.136 108.800 -0.007 0.000 2.491 327 G HA2 0.290 4.249 3.960 -0.000 0.000 0.238 327 G HA3 0.290 4.249 3.960 -0.000 0.000 0.238 327 G C 0.860 175.792 174.900 0.052 0.000 1.277 327 G CA 0.237 45.348 45.100 0.019 0.000 0.851 327 G HN 1.083 nan 8.290 nan 0.000 0.573 328 S N 0.111 115.845 115.700 0.057 0.000 2.540 328 S HA 0.146 4.616 4.470 -0.000 0.000 0.222 328 S C 0.230 174.867 174.600 0.062 0.000 1.008 328 S CA -0.332 57.907 58.200 0.065 0.000 0.939 328 S CB 0.397 63.635 63.200 0.064 0.000 0.865 328 S HN 0.477 nan 8.310 nan 0.000 0.499 329 D N 2.755 123.192 120.400 0.062 0.000 2.358 329 D HA 0.373 5.013 4.640 -0.000 0.000 0.244 329 D C -0.464 175.869 176.300 0.055 0.000 1.163 329 D CA -0.050 53.988 54.000 0.063 0.000 0.945 329 D CB 0.541 41.382 40.800 0.069 0.000 1.152 329 D HN 0.164 nan 8.370 nan 0.000 0.451 330 D N -0.362 120.074 120.400 0.061 0.000 2.358 330 D HA 0.391 5.031 4.640 -0.000 0.000 0.244 330 D C -0.235 176.110 176.300 0.076 0.000 1.163 330 D CA 0.289 54.316 54.000 0.046 0.000 0.945 330 D CB 0.752 41.651 40.800 0.166 0.000 1.152 330 D HN 0.054 nan 8.370 nan 0.000 0.451 331 T N -0.153 114.420 114.554 0.033 0.000 2.993 331 T HA 0.457 4.807 4.350 -0.000 0.000 0.312 331 T C -0.954 173.845 174.700 0.165 0.000 1.115 331 T CA -0.622 61.512 62.100 0.057 0.000 1.027 331 T CB 1.484 70.291 68.868 -0.102 0.000 1.116 331 T HN 0.008 nan 8.240 nan 0.000 0.464 332 V N 2.261 122.351 119.914 0.294 0.000 2.444 332 V HA 0.801 4.921 4.120 -0.000 0.000 0.294 332 V C -0.008 176.366 176.094 0.466 0.000 1.022 332 V CA -0.861 61.665 62.300 0.377 0.000 0.850 332 V CB 1.424 33.385 31.823 0.230 0.000 0.992 332 V HN 1.110 nan 8.190 nan 0.000 0.426 333 A N 4.876 127.966 122.820 0.449 0.000 2.305 333 A HA 0.891 5.211 4.320 -0.000 0.000 0.322 333 A C -0.735 177.065 177.584 0.360 0.000 1.187 333 A CA -0.512 51.774 52.037 0.414 0.000 0.825 333 A CB 1.386 20.518 19.000 0.221 0.000 1.164 333 A HN 0.697 nan 8.150 nan 0.000 0.498 334 V N 1.612 121.720 119.914 0.323 0.000 2.588 334 V HA 0.810 4.930 4.120 -0.000 0.000 0.304 334 V C 0.506 176.545 176.094 -0.092 0.000 1.042 334 V CA 0.084 62.455 62.300 0.118 0.000 0.877 334 V CB 1.837 33.824 31.823 0.273 0.000 0.996 334 V HN 1.319 nan 8.190 nan 0.000 0.425 335 G N 3.009 111.493 108.800 -0.528 0.000 2.660 335 G HA2 0.794 4.754 3.960 -0.000 0.000 0.294 335 G HA3 0.794 4.754 3.960 -0.000 0.000 0.294 335 G C -1.859 172.815 174.900 -0.377 0.000 1.369 335 G CA -0.625 44.161 45.100 -0.523 0.000 0.912 335 G HN 0.798 nan 8.290 nan 0.000 0.479 336 I N 1.038 121.529 120.570 -0.131 0.000 2.497 336 I HA 0.585 4.755 4.170 -0.000 0.000 0.284 336 I C -1.301 174.851 176.117 0.057 0.000 1.060 336 I CA -0.785 60.514 61.300 -0.002 0.000 1.071 336 I CB 1.751 39.761 38.000 0.017 0.000 1.216 336 I HN 0.259 nan 8.210 nan 0.000 0.442 337 V N 8.050 128.045 119.914 0.135 0.000 2.384 337 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 337 V C -0.830 175.384 176.094 0.199 0.000 1.020 337 V CA -0.590 61.804 62.300 0.156 0.000 0.850 337 V CB 1.323 33.264 31.823 0.198 0.000 0.987 337 V HN 0.632 nan 8.190 nan 0.000 0.436 338 Y N 5.239 125.591 120.300 0.088 0.000 2.420 338 Y HA 0.752 5.301 4.550 -0.000 0.000 0.334 338 Y C -0.133 175.863 175.900 0.159 0.000 1.094 338 Y CA -0.565 57.603 58.100 0.114 0.000 1.126 338 Y CB 1.751 40.259 38.460 0.081 0.000 1.217 338 Y HN 0.779 nan 8.280 nan 0.000 0.462 339 Q N 4.949 124.245 119.800 -0.840 0.000 2.522 339 Q HA 0.598 4.938 4.340 -0.000 0.000 0.285 339 Q C -2.011 173.735 176.000 -0.424 0.000 0.982 339 Q CA -0.946 54.583 55.803 -0.457 0.000 0.805 339 Q CB 2.569 31.211 28.738 -0.161 0.000 1.457 339 Q HN 0.655 nan 8.270 nan 0.000 0.394 340 F N 0.000 119.779 119.950 -0.285 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.935 58.000 -0.109 0.000 1.383 340 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574