REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k19_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.724 177.584 0.233 0.000 1.274 1 A CA 0.000 52.191 52.037 0.257 0.000 0.836 1 A CB 0.000 19.207 19.000 0.345 0.000 0.831 2 E N 3.073 123.371 120.200 0.164 0.000 2.238 2 E HA 0.257 4.593 4.350 -0.023 0.000 0.264 2 E C 0.738 177.429 176.600 0.152 0.000 1.136 2 E CA 0.071 56.564 56.400 0.155 0.000 0.929 2 E CB 0.112 29.877 29.700 0.109 0.000 1.010 2 E HN 0.688 nan 8.360 nan 0.000 0.440 3 I N 2.414 123.096 120.570 0.186 0.000 3.883 3 I HA 0.268 4.424 4.170 -0.023 0.000 0.326 3 I C -0.350 175.896 176.117 0.216 0.000 1.283 3 I CA -0.364 61.039 61.300 0.172 0.000 1.161 3 I CB 0.145 38.247 38.000 0.170 0.000 1.012 3 I HN 0.365 nan 8.210 nan 0.000 0.421 4 Y N 1.676 122.011 120.300 0.058 0.000 2.519 4 Y HA 0.555 5.094 4.550 -0.019 0.000 0.336 4 Y C -1.658 174.267 175.900 0.041 0.000 1.089 4 Y CA -1.135 56.988 58.100 0.040 0.000 1.025 4 Y CB 1.537 40.014 38.460 0.028 0.000 1.318 4 Y HN 0.077 nan 8.280 nan 0.000 0.452 5 N N 4.879 123.264 118.700 -0.525 0.000 3.151 5 N HA 0.191 4.917 4.740 -0.023 0.000 0.219 5 N C -2.247 173.028 175.510 -0.392 0.000 1.434 5 N CA -0.393 52.483 53.050 -0.290 0.000 0.767 5 N CB 0.844 39.273 38.487 -0.096 0.000 1.564 5 N HN 0.767 nan 8.380 nan 0.000 0.612 6 K N 1.577 121.729 120.400 -0.414 0.000 2.525 6 K HA 0.376 4.682 4.320 -0.023 0.000 0.254 6 K C -1.124 175.460 176.600 -0.027 0.000 0.934 6 K CA -0.310 55.838 56.287 -0.233 0.000 0.802 6 K CB 0.879 33.187 32.500 -0.320 0.000 1.295 6 K HN 0.246 nan 8.250 nan 0.000 0.433 7 D N 2.713 123.111 120.400 -0.003 0.000 2.835 7 D HA -0.151 4.475 4.640 -0.023 0.000 0.230 7 D C 0.562 176.895 176.300 0.055 0.000 1.130 7 D CA 1.777 55.799 54.000 0.037 0.000 0.738 7 D CB -1.387 39.450 40.800 0.061 0.000 1.090 7 D HN 1.087 nan 8.370 nan 0.000 0.433 8 G N -0.109 108.718 108.800 0.045 0.000 2.168 8 G HA2 -0.375 3.571 3.960 -0.023 0.000 0.263 8 G HA3 -0.375 3.571 3.960 -0.023 0.000 0.263 8 G C 0.102 175.054 174.900 0.087 0.000 0.977 8 G CA 0.492 45.627 45.100 0.059 0.000 0.659 8 G HN 0.665 nan 8.290 nan 0.000 0.533 9 N N 0.214 118.982 118.700 0.113 0.000 2.483 9 N HA 0.538 5.264 4.740 -0.023 0.000 0.267 9 N C -0.364 175.278 175.510 0.220 0.000 0.998 9 N CA -0.678 52.471 53.050 0.164 0.000 0.918 9 N CB 0.749 39.347 38.487 0.185 0.000 1.215 9 N HN 0.581 nan 8.380 nan 0.000 0.500 10 K N 1.264 121.776 120.400 0.188 0.000 2.244 10 K HA 0.649 4.956 4.320 -0.023 0.000 0.260 10 K C -1.276 175.460 176.600 0.226 0.000 0.951 10 K CA -0.858 55.554 56.287 0.208 0.000 0.826 10 K CB 1.700 34.274 32.500 0.123 0.000 1.108 10 K HN 0.068 nan 8.250 nan 0.000 0.433 11 V N 2.563 122.641 119.914 0.274 0.000 2.417 11 V HA 0.182 4.288 4.120 -0.023 0.000 0.291 11 V C -0.942 175.290 176.094 0.229 0.000 1.024 11 V CA -0.626 61.797 62.300 0.204 0.000 0.861 11 V CB 1.425 33.298 31.823 0.083 0.000 0.985 11 V HN 0.885 nan 8.190 nan 0.000 0.436 12 D N 4.490 125.047 120.400 0.261 0.000 2.392 12 D HA 0.315 4.942 4.640 -0.023 0.000 0.228 12 D C -0.789 175.750 176.300 0.399 0.000 1.074 12 D CA -0.392 53.779 54.000 0.286 0.000 0.838 12 D CB 1.663 42.600 40.800 0.230 0.000 1.067 12 D HN 0.371 nan 8.370 nan 0.000 0.511 13 L N 6.958 128.403 121.223 0.370 0.000 2.270 13 L HA 0.334 4.660 4.340 -0.023 0.000 0.286 13 L C -1.107 176.030 176.870 0.444 0.000 1.059 13 L CA -0.510 54.567 54.840 0.395 0.000 0.839 13 L CB -0.227 42.038 42.059 0.342 0.000 1.221 13 L HN 0.326 nan 8.230 nan 0.000 0.431 14 Y N 3.118 123.485 120.300 0.112 0.000 2.654 14 Y HA 1.038 5.575 4.550 -0.021 0.000 0.328 14 Y C 0.448 176.006 175.900 -0.569 0.000 1.174 14 Y CA -0.538 57.388 58.100 -0.289 0.000 1.293 14 Y CB 1.113 39.451 38.460 -0.204 0.000 1.464 14 Y HN 0.694 nan 8.280 nan 0.000 0.559 15 G N 0.205 108.492 108.800 -0.855 0.000 2.341 15 G HA2 0.458 4.404 3.960 -0.023 0.000 0.293 15 G HA3 0.458 4.404 3.960 -0.023 0.000 0.293 15 G C -2.199 172.430 174.900 -0.451 0.000 1.298 15 G CA -0.803 43.942 45.100 -0.591 0.000 0.868 15 G HN 1.128 nan 8.290 nan 0.000 0.540 16 K N -1.897 118.445 120.400 -0.097 0.000 2.639 16 K HA 0.725 5.031 4.320 -0.023 0.000 0.279 16 K C -1.102 175.540 176.600 0.069 0.000 0.976 16 K CA -0.547 55.756 56.287 0.026 0.000 0.861 16 K CB 1.552 34.029 32.500 -0.039 0.000 1.436 16 K HN 1.848 nan 8.250 nan 0.000 0.400 17 A N 1.794 124.693 122.820 0.133 0.000 2.267 17 A HA 0.567 4.873 4.320 -0.023 0.000 0.315 17 A C -0.905 176.649 177.584 -0.050 0.000 1.297 17 A CA -0.740 51.320 52.037 0.038 0.000 0.865 17 A CB 0.948 20.007 19.000 0.098 0.000 1.165 17 A HN 0.375 nan 8.150 nan 0.000 0.513 18 V N 3.131 122.894 119.914 -0.252 0.000 2.293 18 V HA 0.481 4.587 4.120 -0.023 0.000 0.275 18 V C 0.966 176.957 176.094 -0.173 0.000 1.021 18 V CA -0.303 61.831 62.300 -0.276 0.000 0.815 18 V CB 1.194 32.650 31.823 -0.613 0.000 1.025 18 V HN 1.023 nan 8.190 nan 0.000 0.448 19 G N 4.749 113.510 108.800 -0.066 0.000 2.358 19 G HA2 0.490 4.436 3.960 -0.023 0.000 0.273 19 G HA3 0.490 4.436 3.960 -0.023 0.000 0.273 19 G C -0.980 173.918 174.900 -0.002 0.000 1.215 19 G CA 0.027 45.115 45.100 -0.020 0.000 0.910 19 G HN 0.494 nan 8.290 nan 0.000 0.467 20 L N 1.969 123.221 121.223 0.048 0.000 2.409 20 L HA 0.762 5.088 4.340 -0.023 0.000 0.262 20 L C -1.062 175.882 176.870 0.124 0.000 0.992 20 L CA -1.121 53.779 54.840 0.101 0.000 0.817 20 L CB 2.468 44.633 42.059 0.176 0.000 1.350 20 L HN 0.692 nan 8.230 nan 0.000 0.411 21 H N 2.115 121.225 119.070 0.066 0.000 2.954 21 H HA 0.620 5.162 4.556 -0.023 0.000 0.361 21 H C -1.774 173.611 175.328 0.095 0.000 1.122 21 H CA -0.367 55.648 56.048 -0.054 0.000 1.217 21 H CB 1.345 30.977 29.762 -0.217 0.000 1.776 21 H HN 0.468 nan 8.280 nan 0.000 0.533 22 Y N 3.728 123.712 120.300 -0.528 0.000 2.360 22 Y HA 0.358 4.894 4.550 -0.022 0.000 0.337 22 Y C -0.861 174.827 175.900 -0.354 0.000 1.039 22 Y CA -1.114 56.853 58.100 -0.222 0.000 1.109 22 Y CB 0.823 39.227 38.460 -0.094 0.000 1.201 22 Y HN 0.497 nan 8.280 nan 0.000 0.458 23 F N 1.703 121.838 119.950 0.308 0.000 2.445 23 F HA 0.587 5.100 4.527 -0.022 0.000 0.348 23 F C -0.001 175.904 175.800 0.175 0.000 1.125 23 F CA -0.313 57.833 58.000 0.243 0.000 0.983 23 F CB 1.537 40.660 39.000 0.205 0.000 1.198 23 F HN 0.256 nan 8.300 nan 0.000 0.436 24 S N 1.712 117.588 115.700 0.293 0.000 2.579 24 S HA 0.464 4.920 4.470 -0.023 0.000 0.272 24 S C -0.980 173.722 174.600 0.169 0.000 1.141 24 S CA -1.370 56.953 58.200 0.205 0.000 0.843 24 S CB 2.186 65.475 63.200 0.150 0.000 1.122 24 S HN 0.550 nan 8.310 nan 0.000 0.468 25 K N 0.681 121.161 120.400 0.134 0.000 2.202 25 K HA 0.647 4.953 4.320 -0.023 0.000 0.264 25 K C 0.790 177.443 176.600 0.087 0.000 1.010 25 K CA -0.055 56.297 56.287 0.108 0.000 0.940 25 K CB -0.141 32.413 32.500 0.090 0.000 0.983 25 K HN 0.987 nan 8.250 nan 0.000 0.475 26 G N 1.558 110.404 108.800 0.076 0.000 2.645 26 G HA2 -0.344 3.602 3.960 -0.023 0.000 0.246 26 G HA3 -0.344 3.602 3.960 -0.023 0.000 0.246 26 G C 0.325 175.260 174.900 0.058 0.000 1.322 26 G CA 0.227 45.362 45.100 0.060 0.000 0.898 26 G HN 0.783 nan 8.290 nan 0.000 0.573 27 N N 1.571 120.297 118.700 0.043 0.000 2.364 27 N HA 0.051 4.777 4.740 -0.023 0.000 0.183 27 N C 2.141 177.671 175.510 0.032 0.000 1.022 27 N CA 2.529 55.599 53.050 0.033 0.000 0.883 27 N CB -0.513 37.986 38.487 0.020 0.000 0.965 27 N HN 2.133 nan 8.380 nan 0.000 0.438 28 G N 0.285 109.110 108.800 0.041 0.000 2.176 28 G HA2 -0.274 3.672 3.960 -0.023 0.000 0.232 28 G HA3 -0.274 3.672 3.960 -0.023 0.000 0.232 28 G C 0.653 175.566 174.900 0.021 0.000 0.986 28 G CA 0.472 45.598 45.100 0.044 0.000 0.643 28 G HN 0.518 nan 8.290 nan 0.000 0.522 29 E N 0.248 120.455 120.200 0.012 0.000 2.268 29 E HA -0.036 4.300 4.350 -0.023 0.000 0.195 29 E C 1.789 178.385 176.600 -0.007 0.000 0.995 29 E CA 1.028 57.426 56.400 -0.005 0.000 0.836 29 E CB -0.196 29.501 29.700 -0.004 0.000 0.763 29 E HN 0.600 nan 8.360 nan 0.000 0.491 30 N N 0.424 119.131 118.700 0.011 0.000 2.236 30 N HA -0.021 4.706 4.740 -0.023 0.000 0.196 30 N C 0.080 175.603 175.510 0.023 0.000 1.114 30 N CA 0.139 53.198 53.050 0.014 0.000 0.859 30 N CB 0.480 38.984 38.487 0.029 0.000 0.982 30 N HN 0.072 nan 8.380 nan 0.000 0.493 31 S N -0.802 114.914 115.700 0.026 0.000 2.686 31 S HA 0.045 4.501 4.470 -0.023 0.000 0.270 31 S C 1.025 175.640 174.600 0.024 0.000 1.194 31 S CA -0.661 57.564 58.200 0.042 0.000 0.990 31 S CB 0.512 63.748 63.200 0.060 0.000 1.029 31 S HN 0.273 nan 8.310 nan 0.000 0.560 32 Y N 0.760 120.994 120.300 -0.110 0.000 2.184 32 Y HA 0.228 4.765 4.550 -0.023 0.000 0.290 32 Y C 2.013 177.796 175.900 -0.196 0.000 1.129 32 Y CA 1.817 59.807 58.100 -0.182 0.000 1.144 32 Y CB -0.799 37.472 38.460 -0.316 0.000 0.995 32 Y HN 0.735 nan 8.280 nan 0.000 0.513 33 G N -1.039 107.587 108.800 -0.290 0.000 3.079 33 G HA2 0.449 4.395 3.960 -0.023 0.000 0.233 33 G HA3 0.449 4.395 3.960 -0.023 0.000 0.233 33 G C 0.459 175.450 174.900 0.151 0.000 1.062 33 G CA 0.319 45.275 45.100 -0.240 0.000 0.809 33 G HN 0.909 nan 8.290 nan 0.000 0.535 34 G N -0.128 108.731 108.800 0.098 0.000 2.500 34 G HA2 -0.085 3.862 3.960 -0.023 0.000 0.209 34 G HA3 -0.085 3.862 3.960 -0.023 0.000 0.209 34 G C -1.035 173.967 174.900 0.171 0.000 1.283 34 G CA -0.143 45.025 45.100 0.113 0.000 0.960 34 G HN 0.770 nan 8.290 nan 0.000 0.528 35 N N 0.203 118.945 118.700 0.070 0.000 2.493 35 N HA 0.609 5.335 4.740 -0.023 0.000 0.279 35 N C -0.071 175.353 175.510 -0.145 0.000 1.082 35 N CA 0.894 53.955 53.050 0.017 0.000 0.963 35 N CB 1.619 40.136 38.487 0.051 0.000 1.627 35 N HN 2.566 nan 8.380 nan 0.000 0.499 36 G N 2.034 110.594 108.800 -0.401 0.000 2.343 36 G HA2 -0.117 3.829 3.960 -0.023 0.000 0.562 36 G HA3 -0.117 3.829 3.960 -0.023 0.000 0.562 36 G C -1.328 173.057 174.900 -0.857 0.000 1.269 36 G CA -0.782 43.955 45.100 -0.606 0.000 1.011 36 G HN 0.643 nan 8.290 nan 0.000 0.498 37 D N -0.035 120.066 120.400 -0.497 0.000 2.533 37 D HA 0.353 4.979 4.640 -0.023 0.000 0.236 37 D C 1.251 177.381 176.300 -0.282 0.000 1.137 37 D CA 0.389 54.233 54.000 -0.260 0.000 0.867 37 D CB 0.354 41.121 40.800 -0.055 0.000 1.170 37 D HN 0.329 nan 8.370 nan 0.000 0.474 38 M N 2.416 121.877 119.600 -0.233 0.000 2.625 38 M HA 0.073 4.540 4.480 -0.023 0.000 0.396 38 M C -0.142 176.168 176.300 0.017 0.000 1.174 38 M CA -0.305 54.853 55.300 -0.237 0.000 0.898 38 M CB -0.222 32.044 32.600 -0.556 0.000 1.450 38 M HN 0.211 nan 8.290 nan 0.000 0.522 39 T N 2.527 117.106 114.554 0.042 0.000 2.946 39 T HA 0.228 4.564 4.350 -0.023 0.000 0.311 39 T C -0.413 174.402 174.700 0.191 0.000 1.063 39 T CA 0.686 62.840 62.100 0.089 0.000 1.139 39 T CB 0.101 68.993 68.868 0.039 0.000 0.994 39 T HN 0.431 nan 8.240 nan 0.000 0.547 40 Y N -0.828 119.487 120.300 0.026 0.000 2.713 40 Y HA 0.716 5.252 4.550 -0.023 0.000 0.335 40 Y C -1.143 174.807 175.900 0.083 0.000 1.222 40 Y CA -1.779 56.350 58.100 0.047 0.000 1.061 40 Y CB 0.689 39.158 38.460 0.016 0.000 1.314 40 Y HN 0.785 nan 8.280 nan 0.000 0.453 41 A N 1.977 124.907 122.820 0.184 0.000 2.479 41 A HA 0.972 5.278 4.320 -0.023 0.000 0.296 41 A C -1.282 176.470 177.584 0.281 0.000 1.121 41 A CA -1.199 50.906 52.037 0.114 0.000 0.743 41 A CB 1.923 21.004 19.000 0.136 0.000 1.323 41 A HN 0.669 nan 8.150 nan 0.000 0.415 42 R N -0.499 120.110 120.500 0.181 0.000 2.807 42 R HA 0.794 5.121 4.340 -0.023 0.000 0.276 42 R C -1.902 174.447 176.300 0.083 0.000 0.979 42 R CA -0.704 55.481 56.100 0.143 0.000 0.928 42 R CB 1.716 32.056 30.300 0.068 0.000 1.191 42 R HN 0.673 nan 8.270 nan 0.000 0.471 43 L N -0.645 120.574 121.223 -0.007 0.000 2.466 43 L HA 0.813 5.140 4.340 -0.023 0.000 0.258 43 L C -0.749 175.827 176.870 -0.489 0.000 0.973 43 L CA -0.038 54.737 54.840 -0.108 0.000 0.826 43 L CB 2.487 44.680 42.059 0.224 0.000 1.372 43 L HN 0.801 nan 8.230 nan 0.000 0.409 44 G N 1.807 110.248 108.800 -0.598 0.000 2.349 44 G HA2 0.553 4.499 3.960 -0.023 0.000 0.294 44 G HA3 0.553 4.499 3.960 -0.023 0.000 0.294 44 G C -2.154 172.548 174.900 -0.330 0.000 1.380 44 G CA -0.111 44.568 45.100 -0.701 0.000 0.811 44 G HN 1.075 nan 8.290 nan 0.000 0.519 45 F N -0.789 119.222 119.950 0.102 0.000 2.588 45 F HA 0.781 5.297 4.527 -0.018 0.000 0.314 45 F C -0.821 175.183 175.800 0.340 0.000 1.134 45 F CA -1.713 56.458 58.000 0.286 0.000 0.961 45 F CB 1.542 40.679 39.000 0.229 0.000 1.239 45 F HN 0.383 nan 8.300 nan 0.000 0.448 46 K N 3.013 123.752 120.400 0.564 0.000 2.263 46 K HA 0.650 4.956 4.320 -0.023 0.000 0.272 46 K C -0.053 176.777 176.600 0.383 0.000 1.033 46 K CA -0.748 55.756 56.287 0.362 0.000 0.884 46 K CB 1.864 34.469 32.500 0.176 0.000 1.107 46 K HN 0.986 nan 8.250 nan 0.000 0.460 47 G N 2.261 111.300 108.800 0.397 0.000 2.372 47 G HA2 0.323 4.269 3.960 -0.023 0.000 0.323 47 G HA3 0.323 4.269 3.960 -0.023 0.000 0.323 47 G C -1.192 173.863 174.900 0.259 0.000 1.152 47 G CA -0.315 44.956 45.100 0.284 0.000 0.906 47 G HN 0.623 nan 8.290 nan 0.000 0.460 48 E N 0.784 121.109 120.200 0.209 0.000 2.274 48 E HA 0.490 4.826 4.350 -0.023 0.000 0.269 48 E C -1.429 175.272 176.600 0.168 0.000 0.891 48 E CA -0.611 55.914 56.400 0.207 0.000 0.784 48 E CB 2.135 31.935 29.700 0.166 0.000 1.225 48 E HN 0.390 nan 8.360 nan 0.000 0.412 49 T N 3.355 118.010 114.554 0.168 0.000 2.848 49 T HA 0.261 4.598 4.350 -0.023 0.000 0.285 49 T C -1.028 173.749 174.700 0.129 0.000 0.995 49 T CA -0.544 61.636 62.100 0.134 0.000 0.970 49 T CB 1.273 70.209 68.868 0.113 0.000 0.976 49 T HN 0.451 nan 8.240 nan 0.000 0.441 50 Q N 5.049 124.914 119.800 0.108 0.000 2.389 50 Q HA 0.309 4.635 4.340 -0.023 0.000 0.244 50 Q C 1.128 177.182 176.000 0.090 0.000 1.056 50 Q CA -0.283 55.581 55.803 0.102 0.000 0.908 50 Q CB 0.949 29.738 28.738 0.086 0.000 1.273 50 Q HN 0.737 nan 8.270 nan 0.000 0.471 51 I N 1.457 122.084 120.570 0.094 0.000 2.493 51 I HA -0.265 3.891 4.170 -0.023 0.000 0.254 51 I C 0.689 176.848 176.117 0.070 0.000 1.160 51 I CA 1.033 62.377 61.300 0.074 0.000 1.445 51 I CB -0.301 37.738 38.000 0.065 0.000 1.086 51 I HN 0.690 nan 8.210 nan 0.000 0.433 52 N N -2.840 115.911 118.700 0.086 0.000 3.505 52 N HA 0.052 4.778 4.740 -0.023 0.000 0.349 52 N C 0.248 175.816 175.510 0.097 0.000 1.491 52 N CA -0.122 52.978 53.050 0.084 0.000 0.859 52 N CB 0.201 38.737 38.487 0.082 0.000 2.068 52 N HN -0.319 nan 8.380 nan 0.000 0.500 53 S N -0.901 114.857 115.700 0.096 0.000 2.382 53 S HA -0.044 4.412 4.470 -0.023 0.000 0.228 53 S C 0.189 174.855 174.600 0.109 0.000 1.027 53 S CA 1.546 59.800 58.200 0.089 0.000 0.991 53 S CB -0.508 62.737 63.200 0.076 0.000 0.823 53 S HN 0.568 nan 8.310 nan 0.000 0.469 54 D N -0.380 120.119 120.400 0.165 0.000 2.423 54 D HA 0.197 4.824 4.640 -0.023 0.000 0.212 54 D C -0.067 176.425 176.300 0.320 0.000 1.060 54 D CA 0.043 54.166 54.000 0.205 0.000 0.872 54 D CB 0.127 41.068 40.800 0.234 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.304 122.698 121.223 0.285 0.000 2.275 55 L HA 0.336 4.662 4.340 -0.023 0.000 0.288 55 L C -0.526 176.456 176.870 0.187 0.000 1.046 55 L CA 0.214 55.202 54.840 0.248 0.000 0.805 55 L CB 1.726 43.858 42.059 0.122 0.000 1.193 55 L HN -0.293 nan 8.230 nan 0.000 0.426 56 T N 3.800 118.483 114.554 0.215 0.000 2.812 56 T HA 0.675 5.012 4.350 -0.023 0.000 0.282 56 T C -0.043 174.823 174.700 0.277 0.000 0.990 56 T CA -0.534 61.698 62.100 0.221 0.000 0.960 56 T CB 1.416 70.413 68.868 0.215 0.000 0.948 56 T HN 0.760 nan 8.240 nan 0.000 0.438 57 G N 2.360 111.295 108.800 0.225 0.000 2.371 57 G HA2 0.683 4.629 3.960 -0.023 0.000 0.326 57 G HA3 0.683 4.629 3.960 -0.023 0.000 0.326 57 G C -1.321 173.744 174.900 0.275 0.000 1.127 57 G CA -0.658 44.551 45.100 0.182 0.000 0.885 57 G HN 0.720 nan 8.290 nan 0.000 0.477 58 Y N -0.720 119.668 120.300 0.147 0.000 2.597 58 Y HA 0.826 5.362 4.550 -0.023 0.000 0.340 58 Y C -0.010 175.988 175.900 0.163 0.000 1.097 58 Y CA -1.405 56.787 58.100 0.153 0.000 1.037 58 Y CB 1.512 40.068 38.460 0.160 0.000 1.305 58 Y HN 0.858 nan 8.280 nan 0.000 0.463 59 G N 0.899 109.859 108.800 0.268 0.000 2.696 59 G HA2 0.555 4.501 3.960 -0.023 0.000 0.295 59 G HA3 0.555 4.501 3.960 -0.023 0.000 0.295 59 G C -2.434 172.533 174.900 0.112 0.000 1.398 59 G CA -0.980 44.209 45.100 0.148 0.000 0.920 59 G HN 0.852 nan 8.290 nan 0.000 0.492 60 Q N -0.513 119.124 119.800 -0.271 0.000 2.391 60 Q HA 0.556 4.883 4.340 -0.023 0.000 0.279 60 Q C -2.342 173.319 176.000 -0.564 0.000 1.028 60 Q CA -0.952 54.582 55.803 -0.448 0.000 0.836 60 Q CB 2.976 31.399 28.738 -0.525 0.000 1.414 60 Q HN 0.669 nan 8.270 nan 0.000 0.397 61 W N 3.154 123.888 121.300 -0.943 0.000 3.259 61 W HA 0.511 5.162 4.660 -0.016 0.000 0.331 61 W C -1.962 174.291 176.519 -0.443 0.000 1.144 61 W CA -0.260 56.669 57.345 -0.693 0.000 1.227 61 W CB 1.514 30.487 29.460 -0.810 0.000 1.371 61 W HN 0.659 nan 8.180 nan 0.000 0.491 62 E N 5.555 125.157 120.200 -0.997 0.000 2.260 62 E HA 0.271 4.607 4.350 -0.023 0.000 0.266 62 E C -2.188 173.850 176.600 -0.937 0.000 0.887 62 E CA -0.726 55.149 56.400 -0.875 0.000 0.777 62 E CB 1.743 31.255 29.700 -0.312 0.000 1.205 62 E HN 0.515 nan 8.360 nan 0.000 0.414 63 Y N 3.218 122.847 120.300 -1.119 0.000 2.549 63 Y HA 0.473 5.013 4.550 -0.018 0.000 0.339 63 Y C -0.870 174.722 175.900 -0.513 0.000 1.053 63 Y CA -0.838 56.776 58.100 -0.811 0.000 1.105 63 Y CB 1.787 39.743 38.460 -0.839 0.000 1.258 63 Y HN 0.598 nan 8.280 nan 0.000 0.478 64 N N 2.992 121.187 118.700 -0.841 0.000 2.531 64 N HA 0.327 5.054 4.740 -0.023 0.000 0.268 64 N C -2.203 173.063 175.510 -0.408 0.000 1.023 64 N CA -0.342 52.449 53.050 -0.432 0.000 0.896 64 N CB 0.351 38.602 38.487 -0.394 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.904 121.936 119.950 0.136 0.000 2.391 65 F HA 0.357 4.869 4.527 -0.024 0.000 0.359 65 F C 0.782 176.662 175.800 0.133 0.000 1.122 65 F CA -0.679 57.427 58.000 0.177 0.000 1.120 65 F CB 1.100 40.220 39.000 0.199 0.000 1.142 65 F HN 0.222 nan 8.300 nan 0.000 0.483 66 Q N 1.752 121.682 119.800 0.217 0.000 2.373 66 Q HA 0.261 4.587 4.340 -0.023 0.000 0.255 66 Q C 0.930 177.029 176.000 0.165 0.000 0.980 66 Q CA 0.162 56.059 55.803 0.158 0.000 0.882 66 Q CB 1.521 30.291 28.738 0.054 0.000 1.249 66 Q HN 0.953 nan 8.270 nan 0.000 0.438 67 G N 1.326 110.207 108.800 0.135 0.000 3.228 67 G HA2 -0.069 3.877 3.960 -0.023 0.000 0.245 67 G HA3 -0.069 3.877 3.960 -0.023 0.000 0.245 67 G C 0.472 175.403 174.900 0.052 0.000 1.051 67 G CA -0.203 44.952 45.100 0.092 0.000 0.809 67 G HN 0.593 nan 8.290 nan 0.000 0.531 68 N N 0.216 118.937 118.700 0.036 0.000 2.235 68 N HA 0.094 4.821 4.740 -0.023 0.000 0.209 68 N C -0.189 175.320 175.510 -0.002 0.000 1.122 68 N CA -0.525 52.527 53.050 0.003 0.000 0.845 68 N CB -0.034 38.432 38.487 -0.036 0.000 1.004 68 N HN -0.036 nan 8.380 nan 0.000 0.499 69 N N 0.400 119.109 118.700 0.015 0.000 2.476 69 N HA 0.195 4.921 4.740 -0.023 0.000 0.275 69 N C 0.248 175.768 175.510 0.017 0.000 1.190 69 N CA -0.382 52.675 53.050 0.012 0.000 0.977 69 N CB 1.459 39.959 38.487 0.022 0.000 1.200 69 N HN 0.317 nan 8.380 nan 0.000 0.515 70 S N -0.429 115.278 115.700 0.012 0.000 2.652 70 S HA 0.212 4.668 4.470 -0.023 0.000 0.267 70 S C 0.491 175.102 174.600 0.018 0.000 1.201 70 S CA -0.344 57.864 58.200 0.013 0.000 0.996 70 S CB 0.609 63.814 63.200 0.008 0.000 1.054 70 S HN 0.525 nan 8.310 nan 0.000 0.561 71 E N -0.103 120.106 120.200 0.016 0.000 2.444 71 E HA 0.220 4.556 4.350 -0.023 0.000 0.191 71 E C 1.036 177.645 176.600 0.015 0.000 1.041 71 E CA -0.061 56.349 56.400 0.018 0.000 0.883 71 E CB 0.170 29.878 29.700 0.013 0.000 1.024 71 E HN 0.699 nan 8.360 nan 0.000 0.470 72 G N 1.032 109.840 108.800 0.013 0.000 3.137 72 G HA2 0.241 4.187 3.960 -0.023 0.000 0.163 72 G HA3 0.241 4.187 3.960 -0.023 0.000 0.163 72 G C 1.144 176.050 174.900 0.011 0.000 1.602 72 G CA 0.303 45.409 45.100 0.010 0.000 1.067 72 G HN 0.169 nan 8.290 nan 0.000 0.568 73 A N 0.389 123.214 122.820 0.008 0.000 1.933 73 A HA -0.011 4.296 4.320 -0.023 0.000 0.218 73 A C 1.748 179.337 177.584 0.008 0.000 1.175 73 A CA 2.240 54.281 52.037 0.007 0.000 0.628 73 A CB -0.492 18.510 19.000 0.003 0.000 0.814 73 A HN 0.544 nan 8.150 nan 0.000 0.444 74 D N -0.195 120.209 120.400 0.007 0.000 2.352 74 D HA 0.346 4.972 4.640 -0.023 0.000 0.236 74 D C 1.266 177.575 176.300 0.015 0.000 1.148 74 D CA 0.620 54.623 54.000 0.005 0.000 0.844 74 D CB -0.295 40.504 40.800 -0.003 0.000 0.933 74 D HN 0.307 nan 8.370 nan 0.000 0.507 75 A N 0.547 123.382 122.820 0.025 0.000 2.032 75 A HA -0.232 4.075 4.320 -0.023 0.000 0.221 75 A C 2.085 179.703 177.584 0.056 0.000 1.165 75 A CA 1.229 53.291 52.037 0.041 0.000 0.645 75 A CB -0.214 18.813 19.000 0.046 0.000 0.807 75 A HN 0.129 nan 8.150 nan 0.000 0.453 76 Q N -0.481 119.346 119.800 0.044 0.000 2.402 76 Q HA 0.034 4.361 4.340 -0.023 0.000 0.206 76 Q C 0.189 176.201 176.000 0.020 0.000 0.919 76 Q CA 0.406 56.239 55.803 0.050 0.000 0.923 76 Q CB -0.634 28.131 28.738 0.044 0.000 1.048 76 Q HN 0.520 nan 8.270 nan 0.000 0.515 77 T N 1.309 115.864 114.554 0.003 0.000 2.704 77 T HA 0.196 4.532 4.350 -0.023 0.000 0.271 77 T C 1.141 175.817 174.700 -0.040 0.000 1.000 77 T CA 1.214 63.300 62.100 -0.024 0.000 1.216 77 T CB -0.027 68.825 68.868 -0.027 0.000 0.961 77 T HN 0.587 nan 8.240 nan 0.000 0.515 78 G N 4.060 112.817 108.800 -0.071 0.000 2.259 78 G HA2 -0.233 3.713 3.960 -0.023 0.000 0.217 78 G HA3 -0.233 3.713 3.960 -0.023 0.000 0.217 78 G C 0.169 174.972 174.900 -0.161 0.000 1.001 78 G CA -0.649 44.384 45.100 -0.111 0.000 0.627 78 G HN 0.623 nan 8.290 nan 0.000 0.501 79 N N 1.994 120.614 118.700 -0.133 0.000 2.479 79 N HA 0.529 5.255 4.740 -0.023 0.000 0.257 79 N C 0.265 175.540 175.510 -0.393 0.000 1.232 79 N CA 0.980 53.880 53.050 -0.251 0.000 0.920 79 N CB 0.846 39.317 38.487 -0.026 0.000 1.105 79 N HN 0.939 nan 8.380 nan 0.000 0.444 80 K N -1.677 118.211 120.400 -0.853 0.000 2.703 80 K HA 0.241 4.548 4.320 -0.023 0.000 0.285 80 K C -1.586 174.398 176.600 -1.027 0.000 1.014 80 K CA -0.811 55.061 56.287 -0.692 0.000 0.858 80 K CB 0.163 32.423 32.500 -0.400 0.000 1.467 80 K HN 0.227 nan 8.250 nan 0.000 0.383 81 T N 2.250 116.525 114.554 -0.464 0.000 2.749 81 T HA 0.234 4.570 4.350 -0.023 0.000 0.295 81 T C 0.934 175.459 174.700 -0.290 0.000 0.936 81 T CA -0.418 61.525 62.100 -0.261 0.000 1.060 81 T CB 0.917 69.860 68.868 0.126 0.000 0.904 81 T HN 0.492 nan 8.240 nan 0.000 0.500 82 R N 2.163 122.449 120.500 -0.356 0.000 2.090 82 R HA 0.304 4.630 4.340 -0.023 0.000 0.219 82 R C 0.187 176.354 176.300 -0.222 0.000 1.100 82 R CA 0.661 56.583 56.100 -0.296 0.000 0.991 82 R CB 0.153 30.278 30.300 -0.291 0.000 0.893 82 R HN 0.445 nan 8.270 nan 0.000 0.443 83 L N -0.731 120.375 121.223 -0.196 0.000 2.388 83 L HA 0.703 5.029 4.340 -0.023 0.000 0.264 83 L C -1.306 175.535 176.870 -0.048 0.000 0.998 83 L CA -1.061 53.742 54.840 -0.061 0.000 0.817 83 L CB 2.460 44.528 42.059 0.015 0.000 1.338 83 L HN -0.012 nan 8.230 nan 0.000 0.414 84 A N 3.124 125.981 122.820 0.063 0.000 2.483 84 A HA 0.657 4.964 4.320 -0.023 0.000 0.298 84 A C -1.261 176.393 177.584 0.116 0.000 1.052 84 A CA -0.398 51.671 52.037 0.053 0.000 0.978 84 A CB 0.257 19.360 19.000 0.171 0.000 1.506 84 A HN 0.629 nan 8.150 nan 0.000 0.388 85 F N -0.455 119.520 119.950 0.042 0.000 2.741 85 F HA 0.961 5.476 4.527 -0.020 0.000 0.313 85 F C -0.358 175.467 175.800 0.043 0.000 1.153 85 F CA -0.768 57.242 58.000 0.016 0.000 0.931 85 F CB 0.996 39.984 39.000 -0.021 0.000 1.335 85 F HN 1.159 nan 8.300 nan 0.000 0.460 86 A N 0.232 123.215 122.820 0.273 0.000 2.539 86 A HA 1.006 5.312 4.320 -0.023 0.000 0.296 86 A C -0.660 176.869 177.584 -0.091 0.000 1.073 86 A CA -0.313 51.759 52.037 0.058 0.000 0.700 86 A CB 1.431 20.454 19.000 0.038 0.000 1.296 86 A HN 2.132 nan 8.150 nan 0.000 0.405 87 G N -0.771 107.689 108.800 -0.566 0.000 2.548 87 G HA2 0.606 4.552 3.960 -0.023 0.000 0.301 87 G HA3 0.606 4.552 3.960 -0.023 0.000 0.301 87 G C -2.033 172.524 174.900 -0.572 0.000 1.349 87 G CA -0.598 44.168 45.100 -0.557 0.000 0.792 87 G HN 0.924 nan 8.290 nan 0.000 0.481 88 L N -0.031 121.205 121.223 0.022 0.000 2.408 88 L HA 0.562 4.888 4.340 -0.023 0.000 0.268 88 L C -0.493 176.651 176.870 0.457 0.000 0.986 88 L CA -0.857 54.138 54.840 0.258 0.000 0.820 88 L CB 2.629 44.803 42.059 0.191 0.000 1.303 88 L HN 0.394 nan 8.230 nan 0.000 0.411 89 K N 2.076 122.742 120.400 0.444 0.000 2.182 89 K HA 0.543 4.850 4.320 -0.023 0.000 0.262 89 K C -1.596 175.212 176.600 0.345 0.000 0.957 89 K CA -0.758 55.725 56.287 0.327 0.000 0.842 89 K CB 2.128 34.752 32.500 0.208 0.000 1.099 89 K HN 0.301 nan 8.250 nan 0.000 0.438 90 Y N 2.353 122.740 120.300 0.145 0.000 2.327 90 Y HA 0.394 4.930 4.550 -0.023 0.000 0.325 90 Y C 0.433 176.398 175.900 0.109 0.000 0.999 90 Y CA -0.464 57.711 58.100 0.125 0.000 1.195 90 Y CB 0.521 39.060 38.460 0.132 0.000 1.132 90 Y HN 0.946 nan 8.280 nan 0.000 0.455 91 A N 3.874 126.583 122.820 -0.186 0.000 5.273 91 A HA -0.350 3.956 4.320 -0.023 0.000 0.350 91 A C 0.952 178.458 177.584 -0.129 0.000 1.652 91 A CA 2.384 54.260 52.037 -0.269 0.000 0.709 91 A CB -1.546 17.098 19.000 -0.592 0.000 1.486 91 A HN 0.727 nan 8.150 nan 0.000 0.411 92 D N -0.906 119.418 120.400 -0.125 0.000 2.462 92 D HA 0.381 5.008 4.640 -0.023 0.000 0.221 92 D C 1.338 177.703 176.300 0.109 0.000 1.173 92 D CA 0.713 54.716 54.000 0.006 0.000 0.831 92 D CB 0.350 41.183 40.800 0.056 0.000 1.001 92 D HN 0.268 nan 8.370 nan 0.000 0.499 93 V N -0.206 119.754 119.914 0.076 0.000 2.649 93 V HA 0.273 4.379 4.120 -0.023 0.000 0.248 93 V C 1.416 177.675 176.094 0.274 0.000 1.054 93 V CA 1.028 63.489 62.300 0.268 0.000 1.073 93 V CB -0.306 31.676 31.823 0.266 0.000 0.699 93 V HN 0.370 nan 8.190 nan 0.000 0.463 94 G N 0.255 109.133 108.800 0.130 0.000 2.353 94 G HA2 0.180 4.126 3.960 -0.023 0.000 0.615 94 G HA3 0.180 4.126 3.960 -0.023 0.000 0.615 94 G C -0.489 174.481 174.900 0.117 0.000 1.280 94 G CA -0.226 44.864 45.100 -0.017 0.000 1.000 94 G HN 0.929 nan 8.290 nan 0.000 0.516 95 S N -1.305 114.390 115.700 -0.008 0.000 2.599 95 S HA 0.897 5.353 4.470 -0.023 0.000 0.294 95 S C -1.077 173.718 174.600 0.326 0.000 1.094 95 S CA -0.407 57.910 58.200 0.196 0.000 0.931 95 S CB 2.546 65.823 63.200 0.129 0.000 1.093 95 S HN 2.063 nan 8.310 nan 0.000 0.488 96 F N 1.501 121.603 119.950 0.253 0.000 2.588 96 F HA 0.627 5.140 4.527 -0.023 0.000 0.314 96 F C -2.112 173.808 175.800 0.200 0.000 1.134 96 F CA -0.412 57.735 58.000 0.246 0.000 0.961 96 F CB 1.603 40.761 39.000 0.263 0.000 1.239 96 F HN 0.939 nan 8.300 nan 0.000 0.448 97 D N 3.459 123.472 120.400 -0.645 0.000 2.602 97 D HA 0.416 5.043 4.640 -0.023 0.000 0.236 97 D C -2.067 173.914 176.300 -0.531 0.000 1.209 97 D CA -0.555 53.179 54.000 -0.443 0.000 0.831 97 D CB 1.981 42.734 40.800 -0.079 0.000 1.478 97 D HN 0.498 nan 8.370 nan 0.000 0.438 98 Y N 0.039 120.158 120.300 -0.301 0.000 2.524 98 Y HA 0.676 5.212 4.550 -0.024 0.000 0.347 98 Y C 0.184 176.109 175.900 0.041 0.000 1.005 98 Y CA 0.566 58.574 58.100 -0.153 0.000 1.025 98 Y CB 1.943 40.364 38.460 -0.065 0.000 1.275 98 Y HN 1.024 nan 8.280 nan 0.000 0.460 99 G N 3.729 112.034 108.800 -0.825 0.000 2.260 99 G HA2 0.004 3.950 3.960 -0.023 0.000 0.250 99 G HA3 0.004 3.950 3.960 -0.023 0.000 0.250 99 G C -1.671 173.045 174.900 -0.306 0.000 1.340 99 G CA -1.032 43.801 45.100 -0.445 0.000 1.056 99 G HN 0.745 nan 8.290 nan 0.000 0.471 100 R N 1.134 121.589 120.500 -0.075 0.000 2.205 100 R HA 0.533 4.859 4.340 -0.023 0.000 0.342 100 R C -0.476 175.844 176.300 0.032 0.000 1.058 100 R CA -0.367 55.693 56.100 -0.066 0.000 0.904 100 R CB 0.015 30.283 30.300 -0.054 0.000 1.089 100 R HN 0.555 nan 8.270 nan 0.000 0.471 101 N N 2.453 121.095 118.700 -0.096 0.000 3.102 101 N HA 0.213 4.939 4.740 -0.023 0.000 0.299 101 N C -1.483 173.939 175.510 -0.147 0.000 1.482 101 N CA -0.720 52.262 53.050 -0.114 0.000 0.785 101 N CB 0.735 38.980 38.487 -0.404 0.000 1.680 101 N HN 0.277 nan 8.380 nan 0.000 0.594 102 Y N 0.012 120.226 120.300 -0.144 0.000 2.397 102 Y HA 0.330 4.866 4.550 -0.023 0.000 0.335 102 Y C 1.562 177.443 175.900 -0.031 0.000 1.213 102 Y CA 0.249 58.276 58.100 -0.122 0.000 1.391 102 Y CB 0.501 38.882 38.460 -0.132 0.000 1.293 102 Y HN 0.447 nan 8.280 nan 0.000 0.557 103 G N 0.847 109.750 108.800 0.171 0.000 2.467 103 G HA2 0.314 4.260 3.960 -0.023 0.000 0.257 103 G HA3 0.314 4.260 3.960 -0.023 0.000 0.257 103 G C 0.909 175.984 174.900 0.292 0.000 1.227 103 G CA -0.289 44.961 45.100 0.249 0.000 0.835 103 G HN 0.760 nan 8.290 nan 0.000 0.556 104 V N 1.402 121.472 119.914 0.260 0.000 2.324 104 V HA -0.201 3.905 4.120 -0.023 0.000 0.250 104 V C 2.618 178.795 176.094 0.139 0.000 1.060 104 V CA 1.843 64.232 62.300 0.148 0.000 1.042 104 V CB -1.129 30.726 31.823 0.054 0.000 0.650 104 V HN 0.406 nan 8.190 nan 0.000 0.450 105 V N -0.575 119.437 119.914 0.164 0.000 3.186 105 V HA -0.192 3.914 4.120 -0.023 0.000 0.270 105 V C 2.247 178.427 176.094 0.143 0.000 1.149 105 V CA 1.984 64.360 62.300 0.126 0.000 1.160 105 V CB -1.380 30.524 31.823 0.134 0.000 0.758 105 V HN 0.709 nan 8.190 nan 0.000 0.516 106 Y N 1.162 121.517 120.300 0.092 0.000 2.457 106 Y HA -0.110 4.427 4.550 -0.022 0.000 0.292 106 Y C 2.148 178.054 175.900 0.011 0.000 1.125 106 Y CA 1.012 59.160 58.100 0.080 0.000 1.254 106 Y CB -0.089 38.480 38.460 0.182 0.000 1.012 106 Y HN 0.323 nan 8.280 nan 0.000 0.555 107 D N 0.256 120.666 120.400 0.016 0.000 2.203 107 D HA -0.250 4.377 4.640 -0.023 0.000 0.199 107 D C 2.089 178.234 176.300 -0.258 0.000 0.997 107 D CA 1.550 55.498 54.000 -0.087 0.000 0.863 107 D CB -0.281 40.504 40.800 -0.024 0.000 0.928 107 D HN 0.522 nan 8.370 nan 0.000 0.458 108 A N 0.371 123.034 122.820 -0.261 0.000 1.862 108 A HA 0.035 4.341 4.320 -0.023 0.000 0.211 108 A C 2.365 179.715 177.584 -0.391 0.000 1.220 108 A CA 0.267 52.066 52.037 -0.397 0.000 0.616 108 A CB -0.778 18.100 19.000 -0.203 0.000 0.878 108 A HN 0.154 nan 8.150 nan 0.000 0.453 109 L N 0.164 121.217 121.223 -0.284 0.000 2.189 109 L HA -0.188 4.139 4.340 -0.023 0.000 0.214 109 L C 2.659 179.305 176.870 -0.373 0.000 1.097 109 L CA 0.893 55.586 54.840 -0.246 0.000 0.764 109 L CB -0.839 41.147 42.059 -0.122 0.000 0.900 109 L HN 0.531 nan 8.230 nan 0.000 0.436 110 G N -0.887 107.476 108.800 -0.727 0.000 2.475 110 G HA2 -0.313 3.634 3.960 -0.023 0.000 0.220 110 G HA3 -0.313 3.634 3.960 -0.023 0.000 0.220 110 G C 1.267 176.143 174.900 -0.039 0.000 1.125 110 G CA 0.525 45.239 45.100 -0.642 0.000 0.755 110 G HN 0.235 nan 8.290 nan 0.000 0.565 111 Y N 1.759 121.974 120.300 -0.142 0.000 2.114 111 Y HA -0.175 4.361 4.550 -0.023 0.000 0.282 111 Y C 3.244 179.214 175.900 0.115 0.000 1.165 111 Y CA 1.518 59.635 58.100 0.028 0.000 1.148 111 Y CB -1.013 37.458 38.460 0.019 0.000 0.972 111 Y HN 0.358 nan 8.280 nan 0.000 0.504 112 T N -3.510 111.170 114.554 0.210 0.000 3.086 112 T HA 0.046 4.382 4.350 -0.023 0.000 0.250 112 T C 0.652 175.408 174.700 0.093 0.000 1.074 112 T CA 0.282 62.480 62.100 0.163 0.000 0.988 112 T CB -0.145 68.797 68.868 0.123 0.000 0.988 112 T HN -0.032 nan 8.240 nan 0.000 0.530 113 D N 1.305 121.738 120.400 0.055 0.000 2.767 113 D HA 0.168 4.795 4.640 -0.023 0.000 0.231 113 D C 0.758 177.064 176.300 0.010 0.000 1.105 113 D CA -0.076 53.957 54.000 0.056 0.000 1.024 113 D CB -0.157 40.703 40.800 0.101 0.000 1.123 113 D HN 0.271 nan 8.370 nan 0.000 0.470 114 M N 0.241 119.832 119.600 -0.016 0.000 2.279 114 M HA 0.133 4.600 4.480 -0.023 0.000 0.299 114 M C 0.544 176.793 176.300 -0.084 0.000 0.970 114 M CA -0.120 55.115 55.300 -0.108 0.000 1.065 114 M CB 0.129 32.591 32.600 -0.230 0.000 1.669 114 M HN 0.074 nan 8.290 nan 0.000 0.582 115 L N 1.753 122.961 121.223 -0.025 0.000 2.492 115 L HA -0.030 4.297 4.340 -0.023 0.000 0.280 115 L C -0.973 175.811 176.870 -0.143 0.000 1.240 115 L CA -0.831 53.989 54.840 -0.033 0.000 0.831 115 L CB -0.470 41.615 42.059 0.044 0.000 1.100 115 L HN -0.052 nan 8.230 nan 0.000 0.505 116 P HA -0.174 nan 4.420 nan 0.000 0.216 116 P C 0.832 177.701 177.300 -0.717 0.000 1.150 116 P CA 1.225 64.023 63.100 -0.503 0.000 0.837 116 P CB 0.383 31.822 31.700 -0.435 0.000 0.786 117 E N -2.864 117.032 120.200 -0.506 0.000 3.203 117 E HA 0.147 4.484 4.350 -0.023 0.000 0.200 117 E C 0.794 177.135 176.600 -0.433 0.000 1.089 117 E CA 0.185 56.257 56.400 -0.547 0.000 1.430 117 E CB -0.419 28.825 29.700 -0.760 0.000 1.328 117 E HN -0.088 nan 8.360 nan 0.000 0.580 118 F N 0.778 120.730 119.950 0.002 0.000 2.415 118 F HA 0.653 5.167 4.527 -0.022 0.000 0.220 118 F C 1.596 177.430 175.800 0.057 0.000 0.876 118 F CA 0.262 58.293 58.000 0.051 0.000 1.067 118 F CB -0.724 38.313 39.000 0.061 0.000 2.152 118 F HN 0.228 nan 8.300 nan 0.000 0.651 119 G N -0.946 108.076 108.800 0.369 0.000 2.796 119 G HA2 0.313 4.260 3.960 -0.023 0.000 0.226 119 G HA3 0.313 4.260 3.960 -0.023 0.000 0.226 119 G C 0.561 175.565 174.900 0.173 0.000 1.381 119 G CA -0.132 45.129 45.100 0.268 0.000 0.867 119 G HN 1.923 nan 8.290 nan 0.000 0.552 120 G N -1.165 107.702 108.800 0.111 0.000 2.305 120 G HA2 -0.162 3.784 3.960 -0.023 0.000 0.287 120 G HA3 -0.162 3.784 3.960 -0.023 0.000 0.287 120 G C 0.643 175.539 174.900 -0.007 0.000 1.036 120 G CA 1.342 46.482 45.100 0.068 0.000 0.887 120 G HN 1.328 nan 8.290 nan 0.000 0.505 121 D N -0.408 119.981 120.400 -0.019 0.000 2.178 121 D HA -0.016 4.610 4.640 -0.023 0.000 0.201 121 D C 2.593 178.648 176.300 -0.408 0.000 0.980 121 D CA 1.885 55.815 54.000 -0.117 0.000 0.842 121 D CB -0.038 40.767 40.800 0.008 0.000 0.948 121 D HN 0.628 nan 8.370 nan 0.000 0.472 122 T N -2.486 111.899 114.554 -0.282 0.000 3.188 122 T HA 0.392 4.728 4.350 -0.023 0.000 0.250 122 T C 0.873 175.444 174.700 -0.214 0.000 1.077 122 T CA -0.246 61.682 62.100 -0.287 0.000 0.967 122 T CB 0.205 69.030 68.868 -0.072 0.000 1.006 122 T HN 0.055 nan 8.240 nan 0.000 0.552 123 A N 1.259 123.948 122.820 -0.218 0.000 3.175 123 A HA 0.580 4.886 4.320 -0.023 0.000 0.289 123 A C -0.493 177.038 177.584 -0.087 0.000 1.429 123 A CA -0.910 51.128 52.037 0.002 0.000 1.155 123 A CB -0.796 18.338 19.000 0.224 0.000 1.169 123 A HN 0.552 nan 8.150 nan 0.000 0.574 124 Y N 0.410 120.729 120.300 0.031 0.000 2.426 124 Y HA 0.238 4.775 4.550 -0.023 0.000 0.344 124 Y C 1.267 177.126 175.900 -0.067 0.000 1.256 124 Y CA 0.434 58.523 58.100 -0.020 0.000 1.451 124 Y CB 0.648 39.099 38.460 -0.015 0.000 1.342 124 Y HN 0.422 nan 8.280 nan 0.000 0.600 125 S N 1.394 117.124 115.700 0.050 0.000 2.601 125 S HA 0.062 4.518 4.470 -0.023 0.000 0.271 125 S C -0.199 174.352 174.600 -0.081 0.000 1.305 125 S CA -0.697 57.458 58.200 -0.075 0.000 1.022 125 S CB 0.328 63.452 63.200 -0.127 0.000 0.940 125 S HN 0.768 nan 8.310 nan 0.000 0.525 126 D N 1.015 121.329 120.400 -0.144 0.000 2.737 126 D HA -0.167 4.459 4.640 -0.023 0.000 0.233 126 D C -0.491 175.682 176.300 -0.212 0.000 1.155 126 D CA 0.928 54.819 54.000 -0.183 0.000 0.667 126 D CB -0.768 39.931 40.800 -0.168 0.000 1.060 126 D HN 0.585 nan 8.370 nan 0.000 0.427 127 D N -0.993 119.321 120.400 -0.143 0.000 2.943 127 D HA 0.279 4.906 4.640 -0.023 0.000 0.347 127 D C 0.775 177.063 176.300 -0.019 0.000 1.305 127 D CA -0.611 53.327 54.000 -0.102 0.000 0.870 127 D CB -0.135 40.723 40.800 0.098 0.000 1.081 127 D HN 0.002 nan 8.370 nan 0.000 0.492 128 F N -0.653 119.191 119.950 -0.177 0.000 2.306 128 F HA -0.389 4.124 4.527 -0.022 0.000 0.519 128 F C 1.112 176.649 175.800 -0.438 0.000 0.600 128 F CA 1.180 58.939 58.000 -0.401 0.000 0.893 128 F CB -1.371 37.440 39.000 -0.314 0.000 3.425 128 F HN 0.135 nan 8.300 nan 0.000 0.200 129 F N -0.060 120.031 119.950 0.236 0.000 2.721 129 F HA 0.278 4.791 4.527 -0.023 0.000 0.301 129 F C 1.675 177.552 175.800 0.128 0.000 1.096 129 F CA 0.658 58.732 58.000 0.124 0.000 1.308 129 F CB -0.074 38.963 39.000 0.061 0.000 1.086 129 F HN 0.173 nan 8.300 nan 0.000 0.587 130 V N -2.632 117.452 119.914 0.285 0.000 3.649 130 V HA 0.617 4.724 4.120 -0.023 0.000 0.275 130 V C 0.792 177.030 176.094 0.241 0.000 1.281 130 V CA 0.848 63.307 62.300 0.264 0.000 1.143 130 V CB -0.595 31.371 31.823 0.238 0.000 0.892 130 V HN 0.140 nan 8.190 nan 0.000 0.441 131 G N -0.288 108.582 108.800 0.116 0.000 2.815 131 G HA2 0.476 4.422 3.960 -0.023 0.000 0.305 131 G HA3 0.476 4.422 3.960 -0.023 0.000 0.305 131 G C -1.208 173.553 174.900 -0.231 0.000 1.277 131 G CA -1.386 43.674 45.100 -0.067 0.000 0.795 131 G HN 0.183 nan 8.290 nan 0.000 0.528 132 R N -0.152 120.074 120.500 -0.457 0.000 2.401 132 R HA 0.429 4.756 4.340 -0.023 0.000 0.299 132 R C -0.116 176.010 176.300 -0.291 0.000 1.064 132 R CA 0.002 55.793 56.100 -0.515 0.000 1.000 132 R CB 0.799 30.717 30.300 -0.637 0.000 0.973 132 R HN 0.532 nan 8.270 nan 0.000 0.438 133 V N -0.634 119.138 119.914 -0.235 0.000 3.040 133 V HA 0.782 4.888 4.120 -0.023 0.000 0.312 133 V C 0.219 176.209 176.094 -0.174 0.000 1.115 133 V CA -1.151 61.032 62.300 -0.195 0.000 0.998 133 V CB 1.979 33.688 31.823 -0.190 0.000 1.042 133 V HN 0.761 nan 8.190 nan 0.000 0.433 134 G N 0.162 108.868 108.800 -0.158 0.000 2.400 134 G HA2 0.586 4.533 3.960 -0.023 0.000 0.301 134 G HA3 0.586 4.533 3.960 -0.023 0.000 0.301 134 G C 0.774 175.587 174.900 -0.145 0.000 1.154 134 G CA -0.164 44.850 45.100 -0.143 0.000 0.852 134 G HN 2.447 nan 8.290 nan 0.000 0.511 135 G N -0.880 107.787 108.800 -0.223 0.000 2.351 135 G HA2 0.136 4.082 3.960 -0.023 0.000 0.297 135 G HA3 0.136 4.082 3.960 -0.023 0.000 0.297 135 G C 0.042 174.876 174.900 -0.110 0.000 1.054 135 G CA 0.286 45.245 45.100 -0.235 0.000 1.123 135 G HN 1.907 nan 8.290 nan 0.000 0.512 136 V N -2.073 117.702 119.914 -0.231 0.000 2.448 136 V HA 0.932 5.039 4.120 -0.023 0.000 0.295 136 V C 0.393 176.522 176.094 0.057 0.000 1.025 136 V CA -0.790 61.510 62.300 -0.001 0.000 0.859 136 V CB 1.756 33.572 31.823 -0.012 0.000 0.988 136 V HN 1.725 nan 8.190 nan 0.000 0.431 137 A N 3.512 126.527 122.820 0.325 0.000 2.260 137 A HA 0.759 5.065 4.320 -0.023 0.000 0.308 137 A C 0.353 178.070 177.584 0.222 0.000 1.254 137 A CA -0.329 51.892 52.037 0.306 0.000 0.874 137 A CB 0.323 19.630 19.000 0.512 0.000 1.153 137 A HN 0.982 nan 8.150 nan 0.000 0.527 138 T N 2.739 117.270 114.554 -0.038 0.000 2.791 138 T HA 0.411 4.748 4.350 -0.023 0.000 0.288 138 T C -1.002 173.777 174.700 0.131 0.000 0.999 138 T CA -0.069 62.061 62.100 0.051 0.000 0.952 138 T CB 0.481 69.311 68.868 -0.064 0.000 0.938 138 T HN 0.507 nan 8.240 nan 0.000 0.444 139 Y N 3.715 124.129 120.300 0.191 0.000 2.330 139 Y HA 0.639 5.176 4.550 -0.023 0.000 0.336 139 Y C -0.079 175.816 175.900 -0.008 0.000 1.036 139 Y CA -1.074 57.144 58.100 0.198 0.000 1.125 139 Y CB 0.796 39.430 38.460 0.290 0.000 1.194 139 Y HN 0.520 nan 8.280 nan 0.000 0.469 140 R N 4.654 124.648 120.500 -0.843 0.000 2.750 140 R HA 0.389 4.716 4.340 -0.023 0.000 0.281 140 R C -1.429 174.174 176.300 -1.162 0.000 0.972 140 R CA -1.115 54.473 56.100 -0.852 0.000 0.912 140 R CB 1.986 32.039 30.300 -0.412 0.000 1.187 140 R HN 0.732 nan 8.270 nan 0.000 0.464 141 N N 0.602 118.641 118.700 -1.103 0.000 2.352 141 N HA 0.223 4.949 4.740 -0.023 0.000 0.291 141 N C -1.510 173.690 175.510 -0.516 0.000 1.040 141 N CA -0.218 52.272 53.050 -0.934 0.000 0.864 141 N CB 2.149 39.818 38.487 -1.363 0.000 1.440 141 N HN 0.393 nan 8.380 nan 0.000 0.483 142 S N 2.135 117.644 115.700 -0.318 0.000 2.462 142 S HA 0.303 4.759 4.470 -0.023 0.000 0.294 142 S C -0.119 174.451 174.600 -0.050 0.000 1.144 142 S CA -0.517 57.596 58.200 -0.145 0.000 1.088 142 S CB 0.500 63.634 63.200 -0.110 0.000 1.009 142 S HN 0.698 nan 8.310 nan 0.000 0.484 143 N N 1.939 120.667 118.700 0.046 0.000 2.714 143 N HA -0.217 4.509 4.740 -0.023 0.000 0.253 143 N C -0.156 175.506 175.510 0.253 0.000 1.024 143 N CA 0.438 53.574 53.050 0.143 0.000 0.726 143 N CB -1.629 36.920 38.487 0.103 0.000 0.908 143 N HN 0.822 nan 8.380 nan 0.000 0.542 144 F N 0.190 120.207 119.950 0.112 0.000 2.667 144 F HA -0.347 4.167 4.527 -0.022 0.000 0.195 144 F C 0.120 176.097 175.800 0.295 0.000 1.054 144 F CA 1.462 59.572 58.000 0.183 0.000 0.827 144 F CB -1.413 37.745 39.000 0.263 0.000 0.671 144 F HN 0.345 nan 8.300 nan 0.000 0.845 145 F N -0.645 119.340 119.950 0.058 0.000 2.795 145 F HA -0.179 4.335 4.527 -0.023 0.000 0.297 145 F C 1.461 177.306 175.800 0.076 0.000 0.699 145 F CA 0.993 59.008 58.000 0.024 0.000 1.384 145 F CB -1.580 37.400 39.000 -0.034 0.000 1.672 145 F HN 0.831 nan 8.300 nan 0.000 0.345 146 G N -0.371 108.551 108.800 0.203 0.000 2.179 146 G HA2 -0.345 3.602 3.960 -0.023 0.000 0.260 146 G HA3 -0.345 3.602 3.960 -0.023 0.000 0.260 146 G C 0.879 175.896 174.900 0.196 0.000 0.977 146 G CA 0.371 45.567 45.100 0.160 0.000 0.641 146 G HN 0.533 nan 8.290 nan 0.000 0.533 147 L N -0.741 120.659 121.223 0.296 0.000 2.202 147 L HA 0.255 4.581 4.340 -0.023 0.000 0.205 147 L C 0.794 177.801 176.870 0.227 0.000 1.083 147 L CA 0.813 55.819 54.840 0.276 0.000 0.790 147 L CB 0.103 42.394 42.059 0.386 0.000 0.942 147 L HN 0.148 nan 8.230 nan 0.000 0.452 148 V N -0.146 119.931 119.914 0.272 0.000 2.483 148 V HA 0.265 4.371 4.120 -0.023 0.000 0.297 148 V C -0.903 175.320 176.094 0.216 0.000 1.027 148 V CA -0.981 61.449 62.300 0.216 0.000 0.855 148 V CB 1.821 33.760 31.823 0.193 0.000 0.995 148 V HN -0.025 nan 8.190 nan 0.000 0.424 149 D N 3.416 123.924 120.400 0.180 0.000 2.390 149 D HA 0.451 5.077 4.640 -0.023 0.000 0.249 149 D C 1.222 177.586 176.300 0.107 0.000 1.144 149 D CA 1.772 55.853 54.000 0.135 0.000 0.880 149 D CB 1.477 42.347 40.800 0.117 0.000 1.182 149 D HN 0.996 nan 8.370 nan 0.000 0.451 150 G N 1.993 110.796 108.800 0.006 0.000 2.179 150 G HA2 -0.274 3.673 3.960 -0.023 0.000 0.260 150 G HA3 -0.274 3.673 3.960 -0.023 0.000 0.260 150 G C 0.171 174.999 174.900 -0.121 0.000 0.977 150 G CA 0.184 45.175 45.100 -0.182 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 1.998 123.321 121.223 0.167 0.000 2.264 151 L HA 0.648 4.975 4.340 -0.023 0.000 0.287 151 L C -0.544 176.486 176.870 0.266 0.000 1.039 151 L CA -1.077 53.964 54.840 0.336 0.000 0.829 151 L CB 0.593 42.902 42.059 0.417 0.000 1.211 151 L HN 0.183 nan 8.230 nan 0.000 0.427 152 N N 5.210 124.040 118.700 0.216 0.000 2.314 152 N HA 0.588 5.315 4.740 -0.023 0.000 0.304 152 N C -1.031 174.625 175.510 0.243 0.000 1.073 152 N CA -0.246 52.890 53.050 0.143 0.000 0.822 152 N CB 2.194 40.690 38.487 0.015 0.000 1.280 152 N HN 0.477 nan 8.380 nan 0.000 0.489 153 F N -0.903 119.045 119.950 -0.005 0.000 2.650 153 F HA 0.939 5.452 4.527 -0.022 0.000 0.320 153 F C -1.351 174.423 175.800 -0.044 0.000 1.091 153 F CA -1.333 56.676 58.000 0.014 0.000 0.962 153 F CB 1.334 40.380 39.000 0.077 0.000 1.363 153 F HN 0.510 nan 8.300 nan 0.000 0.482 154 A N 1.374 124.206 122.820 0.019 0.000 2.513 154 A HA 0.639 4.945 4.320 -0.023 0.000 0.296 154 A C -2.178 175.484 177.584 0.130 0.000 1.052 154 A CA -0.514 51.471 52.037 -0.087 0.000 0.714 154 A CB 1.251 20.188 19.000 -0.106 0.000 1.279 154 A HN 1.652 nan 8.150 nan 0.000 0.397 155 V N 2.067 122.104 119.914 0.206 0.000 2.581 155 V HA 0.824 4.930 4.120 -0.023 0.000 0.303 155 V C -0.473 175.700 176.094 0.131 0.000 1.041 155 V CA -0.264 62.136 62.300 0.168 0.000 0.907 155 V CB 1.608 33.572 31.823 0.234 0.000 0.994 155 V HN 1.033 nan 8.190 nan 0.000 0.442 156 Q N 4.435 124.220 119.800 -0.025 0.000 2.289 156 Q HA 0.475 4.802 4.340 -0.023 0.000 0.270 156 Q C -2.240 173.748 176.000 -0.019 0.000 1.038 156 Q CA -0.639 55.215 55.803 0.085 0.000 0.812 156 Q CB 2.328 31.155 28.738 0.148 0.000 1.300 156 Q HN 0.822 nan 8.270 nan 0.000 0.427 157 Y N 2.505 122.960 120.300 0.259 0.000 2.331 157 Y HA 0.430 4.967 4.550 -0.023 0.000 0.338 157 Y C -0.440 175.610 175.900 0.251 0.000 0.992 157 Y CA -0.957 57.298 58.100 0.258 0.000 1.121 157 Y CB 1.452 40.046 38.460 0.223 0.000 1.184 157 Y HN 0.487 nan 8.280 nan 0.000 0.469 158 L N 4.035 125.474 121.223 0.360 0.000 2.276 158 L HA 0.665 4.991 4.340 -0.023 0.000 0.286 158 L C 0.426 177.397 176.870 0.167 0.000 1.024 158 L CA -0.212 54.743 54.840 0.192 0.000 0.826 158 L CB 0.430 42.482 42.059 -0.011 0.000 1.211 158 L HN 0.742 nan 8.230 nan 0.000 0.422 159 G N 3.659 112.558 108.800 0.165 0.000 2.491 159 G HA2 0.084 4.030 3.960 -0.023 0.000 0.238 159 G HA3 0.084 4.030 3.960 -0.023 0.000 0.238 159 G C -0.409 174.537 174.900 0.078 0.000 1.277 159 G CA -0.579 44.607 45.100 0.144 0.000 0.851 159 G HN 0.861 nan 8.290 nan 0.000 0.573 160 K N 1.102 121.545 120.400 0.073 0.000 2.447 160 K HA 0.028 4.335 4.320 -0.023 0.000 0.281 160 K C -0.590 176.020 176.600 0.016 0.000 1.031 160 K CA 0.021 56.333 56.287 0.042 0.000 1.019 160 K CB 0.201 32.729 32.500 0.046 0.000 0.918 160 K HN 0.380 nan 8.250 nan 0.000 0.476 161 N N 4.661 123.349 118.700 -0.019 0.000 2.682 161 N HA 0.093 4.819 4.740 -0.023 0.000 0.252 161 N C -1.485 173.998 175.510 -0.045 0.000 1.081 161 N CA -0.421 52.606 53.050 -0.039 0.000 0.844 161 N CB 1.573 40.014 38.487 -0.077 0.000 1.167 161 N HN 0.611 nan 8.380 nan 0.000 0.523 162 E N 2.036 122.223 120.200 -0.023 0.000 1.924 162 E HA 0.192 4.528 4.350 -0.023 0.000 0.261 162 E C 0.191 176.778 176.600 -0.023 0.000 1.088 162 E CA -0.188 56.200 56.400 -0.020 0.000 0.909 162 E CB 1.088 30.785 29.700 -0.005 0.000 1.112 162 E HN 0.251 nan 8.360 nan 0.000 0.425 163 R N 1.044 121.522 120.500 -0.036 0.000 2.519 163 R HA 0.188 4.514 4.340 -0.023 0.000 0.244 163 R C 0.685 176.969 176.300 -0.027 0.000 1.241 163 R CA -0.796 55.283 56.100 -0.035 0.000 1.120 163 R CB 0.532 30.801 30.300 -0.052 0.000 1.333 163 R HN 0.271 nan 8.270 nan 0.000 0.587 164 D N 0.390 120.773 120.400 -0.028 0.000 2.183 164 D HA -0.051 4.575 4.640 -0.023 0.000 0.203 164 D C 0.225 176.510 176.300 -0.025 0.000 0.969 164 D CA 1.386 55.372 54.000 -0.024 0.000 0.842 164 D CB 0.028 40.813 40.800 -0.025 0.000 0.957 164 D HN 0.360 nan 8.370 nan 0.000 0.484 165 T N 0.041 114.575 114.554 -0.035 0.000 2.922 165 T HA 0.434 4.770 4.350 -0.023 0.000 0.285 165 T C 1.205 175.893 174.700 -0.020 0.000 1.005 165 T CA -0.285 61.792 62.100 -0.037 0.000 1.061 165 T CB 2.070 70.903 68.868 -0.058 0.000 1.007 165 T HN -0.048 nan 8.240 nan 0.000 0.502 166 A N 2.051 124.869 122.820 -0.004 0.000 1.929 166 A HA -0.007 4.299 4.320 -0.023 0.000 0.216 166 A C 2.209 179.852 177.584 0.099 0.000 1.176 166 A CA 1.171 53.248 52.037 0.066 0.000 0.628 166 A CB -0.449 18.604 19.000 0.089 0.000 0.816 166 A HN 0.667 nan 8.150 nan 0.000 0.444 167 R N 0.009 120.488 120.500 -0.035 0.000 2.120 167 R HA -0.027 4.299 4.340 -0.023 0.000 0.234 167 R C 1.312 177.569 176.300 -0.071 0.000 1.123 167 R CA 1.427 57.467 56.100 -0.100 0.000 0.975 167 R CB -0.205 29.987 30.300 -0.180 0.000 0.866 167 R HN 0.307 nan 8.270 nan 0.000 0.446 168 R N 0.002 120.452 120.500 -0.084 0.000 2.468 168 R HA 0.326 4.652 4.340 -0.023 0.000 0.280 168 R C -0.157 176.053 176.300 -0.151 0.000 0.963 168 R CA 0.003 56.029 56.100 -0.124 0.000 1.083 168 R CB 0.562 30.798 30.300 -0.106 0.000 1.200 168 R HN 0.063 nan 8.270 nan 0.000 0.541 169 S N 1.846 117.462 115.700 -0.140 0.000 2.758 169 S HA 0.507 4.963 4.470 -0.023 0.000 0.292 169 S C -0.064 174.348 174.600 -0.314 0.000 1.131 169 S CA -0.672 57.433 58.200 -0.157 0.000 0.997 169 S CB 1.637 64.796 63.200 -0.067 0.000 1.111 169 S HN 0.469 nan 8.310 nan 0.000 0.552 170 N N -0.587 117.981 118.700 -0.220 0.000 3.993 170 N HA 0.156 4.882 4.740 -0.023 0.000 0.204 170 N C -0.576 174.932 175.510 -0.002 0.000 1.071 170 N CA -0.728 52.197 53.050 -0.207 0.000 1.076 170 N CB 0.427 38.619 38.487 -0.492 0.000 1.644 170 N HN 0.656 nan 8.380 nan 0.000 0.650 171 G N 0.337 109.211 108.800 0.123 0.000 2.509 171 G HA2 0.289 4.236 3.960 -0.023 0.000 0.269 171 G HA3 0.289 4.236 3.960 -0.023 0.000 0.269 171 G C -0.512 174.450 174.900 0.103 0.000 1.416 171 G CA -0.355 44.800 45.100 0.090 0.000 1.052 171 G HN 0.670 nan 8.290 nan 0.000 0.542 172 D N -0.153 120.306 120.400 0.099 0.000 2.345 172 D HA 0.505 5.132 4.640 -0.023 0.000 0.247 172 D C 0.359 176.751 176.300 0.153 0.000 1.108 172 D CA 0.641 54.717 54.000 0.126 0.000 0.894 172 D CB 1.493 42.366 40.800 0.122 0.000 1.203 172 D HN 0.586 nan 8.370 nan 0.000 0.430 173 G N -0.244 108.684 108.800 0.214 0.000 2.673 173 G HA2 0.489 4.435 3.960 -0.023 0.000 0.292 173 G HA3 0.489 4.435 3.960 -0.023 0.000 0.292 173 G C -1.246 173.878 174.900 0.373 0.000 1.450 173 G CA -0.447 44.829 45.100 0.294 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.569 119.485 119.914 0.233 0.000 3.019 174 V HA 1.034 5.140 4.120 -0.023 0.000 0.317 174 V C 0.756 176.698 176.094 -0.252 0.000 1.094 174 V CA 0.267 62.567 62.300 -0.001 0.000 1.000 174 V CB 1.900 33.652 31.823 -0.119 0.000 1.060 174 V HN 1.589 nan 8.190 nan 0.000 0.443 175 G N -0.483 108.100 108.800 -0.362 0.000 2.576 175 G HA2 0.730 4.676 3.960 -0.023 0.000 0.290 175 G HA3 0.730 4.676 3.960 -0.023 0.000 0.290 175 G C -0.844 173.924 174.900 -0.220 0.000 1.442 175 G CA 0.083 44.868 45.100 -0.524 0.000 0.792 175 G HN 1.198 nan 8.290 nan 0.000 0.491 176 G N -1.236 107.493 108.800 -0.117 0.000 2.645 176 G HA2 0.900 4.847 3.960 -0.023 0.000 0.292 176 G HA3 0.900 4.847 3.960 -0.023 0.000 0.292 176 G C -0.827 174.106 174.900 0.054 0.000 1.415 176 G CA 0.432 45.542 45.100 0.017 0.000 0.785 176 G HN 1.967 nan 8.290 nan 0.000 0.483 177 S N -1.067 114.696 115.700 0.104 0.000 2.543 177 S HA 0.676 5.132 4.470 -0.023 0.000 0.273 177 S C -1.272 173.421 174.600 0.156 0.000 1.152 177 S CA -0.733 57.528 58.200 0.101 0.000 0.910 177 S CB 1.338 64.573 63.200 0.058 0.000 1.105 177 S HN 0.756 nan 8.310 nan 0.000 0.465 178 I N 3.013 123.669 120.570 0.142 0.000 2.418 178 I HA 0.573 4.729 4.170 -0.023 0.000 0.287 178 I C -0.180 176.026 176.117 0.148 0.000 1.008 178 I CA -0.523 60.885 61.300 0.181 0.000 1.104 178 I CB 2.092 40.183 38.000 0.152 0.000 1.264 178 I HN 0.861 nan 8.210 nan 0.000 0.438 179 S N 6.137 121.937 115.700 0.168 0.000 2.532 179 S HA 0.571 5.028 4.470 -0.023 0.000 0.299 179 S C -1.311 173.429 174.600 0.234 0.000 1.105 179 S CA -0.638 57.663 58.200 0.168 0.000 1.018 179 S CB 1.652 64.922 63.200 0.116 0.000 1.021 179 S HN 0.520 nan 8.310 nan 0.000 0.483 180 Y N 1.905 122.283 120.300 0.130 0.000 2.350 180 Y HA 0.575 5.111 4.550 -0.023 0.000 0.338 180 Y C -0.677 175.322 175.900 0.165 0.000 0.961 180 Y CA -0.524 57.656 58.100 0.133 0.000 1.100 180 Y CB 1.571 40.094 38.460 0.105 0.000 1.179 180 Y HN 0.831 nan 8.280 nan 0.000 0.454 181 E N 5.970 125.901 120.200 -0.449 0.000 2.224 181 E HA 0.197 4.533 4.350 -0.023 0.000 0.265 181 E C -2.141 174.244 176.600 -0.359 0.000 0.878 181 E CA -0.985 55.276 56.400 -0.232 0.000 0.759 181 E CB 2.563 32.199 29.700 -0.107 0.000 1.164 181 E HN 0.609 nan 8.360 nan 0.000 0.414 182 Y N 2.745 122.943 120.300 -0.169 0.000 2.445 182 Y HA 0.145 4.681 4.550 -0.023 0.000 0.332 182 Y C -0.611 175.368 175.900 0.132 0.000 1.037 182 Y CA -0.602 57.474 58.100 -0.039 0.000 1.296 182 Y CB 0.635 39.187 38.460 0.154 0.000 1.099 182 Y HN 0.755 nan 8.280 nan 0.000 0.496 183 E N 4.798 124.790 120.200 -0.347 0.000 2.689 183 E HA -0.201 4.135 4.350 -0.023 0.000 0.165 183 E C 0.937 177.535 176.600 -0.003 0.000 1.609 183 E CA 1.116 57.334 56.400 -0.303 0.000 0.674 183 E CB -1.085 28.241 29.700 -0.623 0.000 1.103 183 E HN 1.483 nan 8.360 nan 0.000 0.373 184 G N 1.557 110.272 108.800 -0.141 0.000 2.304 184 G HA2 -0.349 3.598 3.960 -0.023 0.000 0.252 184 G HA3 -0.349 3.598 3.960 -0.023 0.000 0.252 184 G C 0.063 174.694 174.900 -0.449 0.000 1.014 184 G CA 0.449 45.314 45.100 -0.392 0.000 0.619 184 G HN 0.405 nan 8.290 nan 0.000 0.525 185 F N 0.918 120.867 119.950 -0.002 0.000 2.470 185 F HA 0.664 5.178 4.527 -0.023 0.000 0.329 185 F C 0.835 176.654 175.800 0.032 0.000 1.072 185 F CA 0.045 58.093 58.000 0.081 0.000 0.989 185 F CB 2.330 41.448 39.000 0.197 0.000 1.193 185 F HN 0.329 nan 8.300 nan 0.000 0.481 186 G N 2.563 111.498 108.800 0.225 0.000 2.753 186 G HA2 0.594 4.541 3.960 -0.023 0.000 0.295 186 G HA3 0.594 4.541 3.960 -0.023 0.000 0.295 186 G C -2.148 172.970 174.900 0.364 0.000 1.437 186 G CA -0.466 44.765 45.100 0.219 0.000 1.094 186 G HN 0.683 nan 8.290 nan 0.000 0.540 187 I N 2.096 122.884 120.570 0.363 0.000 2.509 187 I HA 0.725 4.881 4.170 -0.023 0.000 0.293 187 I C -0.966 175.285 176.117 0.224 0.000 1.020 187 I CA -1.033 60.452 61.300 0.309 0.000 1.088 187 I CB 2.144 40.291 38.000 0.245 0.000 1.267 187 I HN 0.276 nan 8.210 nan 0.000 0.430 188 V N 5.408 125.376 119.914 0.090 0.000 2.841 188 V HA 0.777 4.883 4.120 -0.023 0.000 0.310 188 V C -0.010 176.084 176.094 0.000 0.000 1.090 188 V CA -0.567 61.717 62.300 -0.028 0.000 0.930 188 V CB 1.682 33.312 31.823 -0.322 0.000 1.014 188 V HN 0.864 nan 8.190 nan 0.000 0.425 189 G N 1.699 110.524 108.800 0.043 0.000 2.643 189 G HA2 0.842 4.788 3.960 -0.023 0.000 0.305 189 G HA3 0.842 4.788 3.960 -0.023 0.000 0.305 189 G C -0.948 174.008 174.900 0.093 0.000 1.387 189 G CA -0.233 44.920 45.100 0.088 0.000 0.982 189 G HN 1.248 nan 8.290 nan 0.000 0.501 190 A N 1.410 124.314 122.820 0.140 0.000 2.486 190 A HA 0.866 5.172 4.320 -0.023 0.000 0.300 190 A C -1.882 175.844 177.584 0.237 0.000 1.048 190 A CA -0.726 51.390 52.037 0.131 0.000 0.696 190 A CB 1.884 20.924 19.000 0.066 0.000 1.278 190 A HN 1.447 nan 8.150 nan 0.000 0.405 191 Y N 0.321 120.623 120.300 0.003 0.000 2.581 191 Y HA 0.642 5.179 4.550 -0.023 0.000 0.337 191 Y C -0.165 175.597 175.900 -0.231 0.000 1.108 191 Y CA 0.169 58.264 58.100 -0.009 0.000 1.033 191 Y CB 2.037 40.500 38.460 0.005 0.000 1.318 191 Y HN 1.364 nan 8.280 nan 0.000 0.459 192 G N 1.851 109.950 108.800 -1.169 0.000 2.732 192 G HA2 0.725 4.671 3.960 -0.023 0.000 0.296 192 G HA3 0.725 4.671 3.960 -0.023 0.000 0.296 192 G C -2.299 172.066 174.900 -0.891 0.000 1.448 192 G CA -0.270 44.078 45.100 -1.254 0.000 0.911 192 G HN 1.101 nan 8.290 nan 0.000 0.528 193 A N -0.290 122.299 122.820 -0.384 0.000 2.475 193 A HA 1.092 5.398 4.320 -0.023 0.000 0.301 193 A C -0.257 177.407 177.584 0.133 0.000 1.059 193 A CA -0.012 51.967 52.037 -0.096 0.000 0.710 193 A CB 1.834 20.798 19.000 -0.060 0.000 1.288 193 A HN 2.483 nan 8.150 nan 0.000 0.408 194 A N 1.066 123.878 122.820 -0.014 0.000 2.606 194 A HA 0.704 5.010 4.320 -0.023 0.000 0.293 194 A C -1.471 176.073 177.584 -0.067 0.000 1.082 194 A CA -0.685 51.360 52.037 0.013 0.000 0.685 194 A CB 0.927 19.953 19.000 0.043 0.000 1.284 194 A HN 0.703 nan 8.150 nan 0.000 0.408 195 D N 1.260 121.674 120.400 0.024 0.000 2.414 195 D HA 0.309 4.936 4.640 -0.023 0.000 0.242 195 D C 0.083 176.409 176.300 0.044 0.000 1.129 195 D CA 0.485 54.496 54.000 0.018 0.000 0.885 195 D CB 0.639 41.466 40.800 0.044 0.000 1.198 195 D HN 0.417 nan 8.370 nan 0.000 0.437 196 R N 0.557 121.059 120.500 0.004 0.000 2.404 196 R HA 0.333 4.659 4.340 -0.023 0.000 0.291 196 R C 0.562 176.877 176.300 0.025 0.000 1.025 196 R CA -0.659 55.456 56.100 0.026 0.000 0.991 196 R CB 0.777 31.039 30.300 -0.063 0.000 1.053 196 R HN 0.427 nan 8.270 nan 0.000 0.479 197 T N -0.541 114.031 114.554 0.030 0.000 2.813 197 T HA 0.042 4.378 4.350 -0.023 0.000 0.297 197 T C 1.114 175.826 174.700 0.020 0.000 1.036 197 T CA -0.790 61.323 62.100 0.021 0.000 1.044 197 T CB 0.597 69.473 68.868 0.014 0.000 0.993 197 T HN 0.415 nan 8.240 nan 0.000 0.535 198 N N 0.133 118.845 118.700 0.020 0.000 2.069 198 N HA -0.100 4.626 4.740 -0.023 0.000 0.191 198 N C 1.679 177.206 175.510 0.028 0.000 1.031 198 N CA 0.754 53.816 53.050 0.021 0.000 0.852 198 N CB -0.822 37.676 38.487 0.017 0.000 1.018 198 N HN 0.522 nan 8.380 nan 0.000 0.423 199 L N 1.781 123.021 121.223 0.029 0.000 2.127 199 L HA -0.146 4.180 4.340 -0.023 0.000 0.211 199 L C 2.065 178.976 176.870 0.068 0.000 1.089 199 L CA 1.597 56.459 54.840 0.037 0.000 0.757 199 L CB -0.669 41.407 42.059 0.028 0.000 0.899 199 L HN 0.188 nan 8.230 nan 0.000 0.434 200 Q N -0.863 118.984 119.800 0.078 0.000 2.123 200 Q HA -0.165 4.161 4.340 -0.023 0.000 0.199 200 Q C 1.998 178.066 176.000 0.114 0.000 0.966 200 Q CA 1.658 57.545 55.803 0.139 0.000 0.845 200 Q CB -0.032 28.732 28.738 0.044 0.000 0.907 200 Q HN 0.641 nan 8.270 nan 0.000 0.439 201 E N 0.334 120.566 120.200 0.054 0.000 2.208 201 E HA -0.077 4.259 4.350 -0.023 0.000 0.193 201 E C 1.599 178.231 176.600 0.052 0.000 0.988 201 E CA 0.665 57.091 56.400 0.044 0.000 0.828 201 E CB 0.019 29.732 29.700 0.022 0.000 0.763 201 E HN 0.254 nan 8.360 nan 0.000 0.478 202 A N 1.310 124.160 122.820 0.050 0.000 2.239 202 A HA -0.074 4.233 4.320 -0.023 0.000 0.209 202 A C 0.970 178.582 177.584 0.046 0.000 1.171 202 A CA 0.412 52.473 52.037 0.040 0.000 0.768 202 A CB -0.008 19.011 19.000 0.031 0.000 0.790 202 A HN 0.058 nan 8.150 nan 0.000 0.478 203 Q N -0.474 119.368 119.800 0.070 0.000 2.354 203 Q HA 0.205 4.531 4.340 -0.023 0.000 0.244 203 Q C -1.678 174.354 176.000 0.054 0.000 0.969 203 Q CA -1.723 54.119 55.803 0.066 0.000 0.885 203 Q CB 0.253 29.057 28.738 0.110 0.000 1.241 203 Q HN 0.150 nan 8.270 nan 0.000 0.461 204 P HA -0.017 nan 4.420 nan 0.000 0.217 204 P C -0.010 177.310 177.300 0.033 0.000 1.151 204 P CA 1.026 64.141 63.100 0.026 0.000 0.828 204 P CB 0.327 32.034 31.700 0.012 0.000 0.788 205 L N -0.497 120.745 121.223 0.032 0.000 2.289 205 L HA 0.615 4.941 4.340 -0.023 0.000 0.285 205 L C 0.499 177.427 176.870 0.095 0.000 1.049 205 L CA -0.361 54.503 54.840 0.039 0.000 0.804 205 L CB 0.737 42.795 42.059 -0.001 0.000 1.195 205 L HN 0.125 nan 8.230 nan 0.000 0.428 206 G N 2.306 111.163 108.800 0.094 0.000 2.907 206 G HA2 -0.165 3.781 3.960 -0.023 0.000 0.686 206 G HA3 -0.165 3.781 3.960 -0.023 0.000 0.686 206 G C -1.429 173.521 174.900 0.083 0.000 1.115 206 G CA -0.898 44.277 45.100 0.124 0.000 0.760 206 G HN 0.637 nan 8.290 nan 0.000 0.620 207 N N 0.687 119.419 118.700 0.053 0.000 2.454 207 N HA 0.857 5.583 4.740 -0.023 0.000 0.291 207 N C 0.165 175.683 175.510 0.014 0.000 1.079 207 N CA 1.098 54.168 53.050 0.033 0.000 0.893 207 N CB 1.817 40.322 38.487 0.031 0.000 1.512 207 N HN 2.172 nan 8.380 nan 0.000 0.497 208 G N 1.650 110.451 108.800 0.002 0.000 2.352 208 G HA2 0.114 4.061 3.960 -0.023 0.000 0.302 208 G HA3 0.114 4.061 3.960 -0.023 0.000 0.302 208 G C -0.603 174.282 174.900 -0.025 0.000 1.370 208 G CA -0.584 44.509 45.100 -0.012 0.000 0.918 208 G HN 0.412 nan 8.290 nan 0.000 0.610 209 K N -0.800 119.585 120.400 -0.026 0.000 2.373 209 K HA 0.265 4.572 4.320 -0.023 0.000 0.200 209 K C 0.283 176.855 176.600 -0.047 0.000 1.054 209 K CA 0.118 56.390 56.287 -0.027 0.000 1.065 209 K CB 0.911 33.406 32.500 -0.008 0.000 0.886 209 K HN 0.201 nan 8.250 nan 0.000 0.546 210 K N 1.206 121.566 120.400 -0.066 0.000 2.378 210 K HA 0.488 4.795 4.320 -0.023 0.000 0.252 210 K C -1.675 174.824 176.600 -0.169 0.000 0.931 210 K CA -0.442 55.790 56.287 -0.092 0.000 0.794 210 K CB 1.961 34.436 32.500 -0.041 0.000 1.181 210 K HN 0.053 nan 8.250 nan 0.000 0.425 211 A N 3.461 126.101 122.820 -0.301 0.000 2.317 211 A HA 0.635 4.941 4.320 -0.023 0.000 0.327 211 A C -1.100 176.276 177.584 -0.348 0.000 1.178 211 A CA -0.514 51.243 52.037 -0.467 0.000 0.817 211 A CB 0.639 18.976 19.000 -1.105 0.000 1.189 211 A HN 0.767 nan 8.150 nan 0.000 0.489 212 E N 1.012 121.072 120.200 -0.233 0.000 2.272 212 E HA 0.497 4.834 4.350 -0.023 0.000 0.269 212 E C -1.476 175.056 176.600 -0.113 0.000 0.877 212 E CA -0.528 55.775 56.400 -0.161 0.000 0.755 212 E CB 2.328 32.035 29.700 0.013 0.000 1.192 212 E HN 0.688 nan 8.360 nan 0.000 0.422 213 Q N 2.988 122.692 119.800 -0.159 0.000 2.263 213 Q HA 0.360 4.687 4.340 -0.023 0.000 0.266 213 Q C -1.455 174.537 176.000 -0.015 0.000 1.002 213 Q CA -0.813 54.950 55.803 -0.066 0.000 0.790 213 Q CB 2.068 30.826 28.738 0.034 0.000 1.272 213 Q HN 0.557 nan 8.270 nan 0.000 0.435 214 W N 1.466 122.758 121.300 -0.015 0.000 3.022 214 W HA 0.907 5.553 4.660 -0.023 0.000 0.335 214 W C -1.868 174.674 176.519 0.039 0.000 1.133 214 W CA -1.090 56.300 57.345 0.076 0.000 1.219 214 W CB 1.070 30.706 29.460 0.294 0.000 1.409 214 W HN 0.689 nan 8.180 nan 0.000 0.507 215 A N 2.445 125.391 122.820 0.209 0.000 2.517 215 A HA 0.731 5.038 4.320 -0.023 0.000 0.297 215 A C -0.709 176.984 177.584 0.183 0.000 1.050 215 A CA -0.550 51.494 52.037 0.012 0.000 0.694 215 A CB 1.486 20.419 19.000 -0.113 0.000 1.277 215 A HN 0.750 nan 8.150 nan 0.000 0.400 216 T N -0.529 114.153 114.554 0.212 0.000 2.856 216 T HA 0.835 5.171 4.350 -0.023 0.000 0.283 216 T C 0.082 174.831 174.700 0.082 0.000 1.008 216 T CA -0.149 62.060 62.100 0.182 0.000 0.997 216 T CB 1.850 70.897 68.868 0.298 0.000 0.992 216 T HN 1.735 nan 8.240 nan 0.000 0.454 217 G N 1.198 109.988 108.800 -0.015 0.000 2.571 217 G HA2 0.684 4.631 3.960 -0.023 0.000 0.304 217 G HA3 0.684 4.631 3.960 -0.023 0.000 0.304 217 G C -1.852 173.175 174.900 0.210 0.000 1.314 217 G CA -0.918 44.174 45.100 -0.013 0.000 0.975 217 G HN 0.903 nan 8.290 nan 0.000 0.485 218 L N 1.146 122.586 121.223 0.361 0.000 2.438 218 L HA 0.701 5.028 4.340 -0.023 0.000 0.270 218 L C -0.693 176.318 176.870 0.235 0.000 0.972 218 L CA -0.829 54.207 54.840 0.327 0.000 0.831 218 L CB 2.216 44.404 42.059 0.215 0.000 1.273 218 L HN 0.783 nan 8.230 nan 0.000 0.405 219 K N 2.863 123.318 120.400 0.092 0.000 2.527 219 K HA 0.442 4.748 4.320 -0.023 0.000 0.260 219 K C -1.989 174.466 176.600 -0.243 0.000 0.937 219 K CA -0.864 55.280 56.287 -0.239 0.000 0.826 219 K CB 2.182 34.240 32.500 -0.737 0.000 1.359 219 K HN 0.344 nan 8.250 nan 0.000 0.434 220 Y N 1.939 121.930 120.300 -0.516 0.000 2.345 220 Y HA 0.372 4.908 4.550 -0.022 0.000 0.331 220 Y C -1.570 173.953 175.900 -0.629 0.000 0.959 220 Y CA -0.810 56.883 58.100 -0.679 0.000 1.204 220 Y CB 1.602 39.642 38.460 -0.700 0.000 1.135 220 Y HN 0.838 nan 8.280 nan 0.000 0.477 221 D N 5.287 125.030 120.400 -1.095 0.000 2.454 221 D HA 0.707 5.333 4.640 -0.023 0.000 0.247 221 D C -1.473 174.344 176.300 -0.804 0.000 1.129 221 D CA 0.048 53.573 54.000 -0.791 0.000 0.877 221 D CB 0.781 41.305 40.800 -0.460 0.000 1.082 221 D HN 0.842 nan 8.370 nan 0.000 0.537 222 A N 3.343 125.707 122.820 -0.761 0.000 2.583 222 A HA 0.451 4.758 4.320 -0.023 0.000 0.300 222 A C -0.092 177.323 177.584 -0.282 0.000 0.966 222 A CA -0.493 51.242 52.037 -0.504 0.000 0.673 222 A CB 0.016 18.693 19.000 -0.539 0.000 1.297 222 A HN 0.575 nan 8.150 nan 0.000 0.418 223 N N 0.922 119.532 118.700 -0.150 0.000 2.815 223 N HA -0.210 4.517 4.740 -0.023 0.000 0.249 223 N C 0.327 175.792 175.510 -0.075 0.000 1.114 223 N CA 0.629 53.649 53.050 -0.050 0.000 0.717 223 N CB -0.792 37.733 38.487 0.063 0.000 1.074 223 N HN 0.935 nan 8.380 nan 0.000 0.555 224 N N -1.717 116.864 118.700 -0.197 0.000 2.936 224 N HA -0.181 4.546 4.740 -0.023 0.000 0.236 224 N C -0.636 174.673 175.510 -0.335 0.000 0.930 224 N CA 1.562 54.376 53.050 -0.394 0.000 0.966 224 N CB -0.989 37.090 38.487 -0.680 0.000 1.090 224 N HN 0.579 nan 8.380 nan 0.000 0.592 225 I N 0.398 120.925 120.570 -0.072 0.000 2.377 225 I HA 0.269 4.425 4.170 -0.023 0.000 0.293 225 I C -0.353 175.770 176.117 0.009 0.000 0.987 225 I CA -0.800 60.555 61.300 0.092 0.000 1.185 225 I CB 1.224 39.360 38.000 0.227 0.000 1.341 225 I HN -0.031 nan 8.210 nan 0.000 0.455 226 Y N 7.314 127.582 120.300 -0.053 0.000 2.363 226 Y HA 0.587 5.124 4.550 -0.022 0.000 0.325 226 Y C -1.308 174.582 175.900 -0.017 0.000 0.984 226 Y CA -0.591 57.452 58.100 -0.095 0.000 1.248 226 Y CB 1.041 39.429 38.460 -0.120 0.000 1.116 226 Y HN 0.374 nan 8.280 nan 0.000 0.470 227 L N 5.864 126.912 121.223 -0.293 0.000 2.356 227 L HA 0.946 5.272 4.340 -0.023 0.000 0.277 227 L C -0.703 175.994 176.870 -0.289 0.000 0.996 227 L CA -0.947 53.812 54.840 -0.136 0.000 0.822 227 L CB 1.743 43.792 42.059 -0.015 0.000 1.256 227 L HN 0.716 nan 8.230 nan 0.000 0.413 228 A N 2.841 125.605 122.820 -0.094 0.000 2.549 228 A HA 0.953 5.259 4.320 -0.023 0.000 0.297 228 A C -1.347 176.300 177.584 0.106 0.000 1.061 228 A CA -0.404 51.614 52.037 -0.031 0.000 0.690 228 A CB 2.045 21.046 19.000 0.002 0.000 1.287 228 A HN 0.765 nan 8.150 nan 0.000 0.402 229 A N 1.620 124.527 122.820 0.145 0.000 2.455 229 A HA 0.800 5.106 4.320 -0.023 0.000 0.300 229 A C -0.889 176.797 177.584 0.169 0.000 1.040 229 A CA -0.596 51.532 52.037 0.151 0.000 0.697 229 A CB 1.208 20.287 19.000 0.132 0.000 1.265 229 A HN 0.840 nan 8.150 nan 0.000 0.407 230 N N 0.041 118.824 118.700 0.138 0.000 2.258 230 N HA 0.599 5.325 4.740 -0.023 0.000 0.299 230 N C -1.788 173.798 175.510 0.127 0.000 1.047 230 N CA -0.284 52.828 53.050 0.104 0.000 0.814 230 N CB 2.042 40.549 38.487 0.034 0.000 1.413 230 N HN 0.665 nan 8.380 nan 0.000 0.478 231 Y N 1.034 121.329 120.300 -0.009 0.000 2.406 231 Y HA 0.708 5.244 4.550 -0.023 0.000 0.340 231 Y C -0.471 175.307 175.900 -0.204 0.000 0.975 231 Y CA -0.426 57.639 58.100 -0.058 0.000 1.056 231 Y CB 1.489 39.959 38.460 0.016 0.000 1.210 231 Y HN 0.563 nan 8.280 nan 0.000 0.448 232 G N 4.152 112.312 108.800 -1.068 0.000 2.684 232 G HA2 0.621 4.567 3.960 -0.023 0.000 0.290 232 G HA3 0.621 4.567 3.960 -0.023 0.000 0.290 232 G C -1.878 172.264 174.900 -1.264 0.000 1.425 232 G CA -0.952 43.439 45.100 -1.183 0.000 0.822 232 G HN 0.572 nan 8.290 nan 0.000 0.482 233 E N -1.111 118.293 120.200 -1.327 0.000 2.433 233 E HA 0.721 5.057 4.350 -0.023 0.000 0.273 233 E C -0.992 175.331 176.600 -0.461 0.000 0.950 233 E CA -0.972 54.992 56.400 -0.727 0.000 0.796 233 E CB 2.699 32.138 29.700 -0.434 0.000 1.330 233 E HN 0.695 nan 8.360 nan 0.000 0.455 234 T N -0.959 113.481 114.554 -0.189 0.000 2.923 234 T HA 0.578 4.914 4.350 -0.023 0.000 0.311 234 T C -0.965 173.728 174.700 -0.012 0.000 1.183 234 T CA -1.180 60.872 62.100 -0.080 0.000 1.020 234 T CB 1.420 70.257 68.868 -0.053 0.000 1.165 234 T HN 0.182 nan 8.240 nan 0.000 0.482 235 R N 2.779 123.274 120.500 -0.008 0.000 2.337 235 R HA 0.442 4.768 4.340 -0.023 0.000 0.319 235 R C -0.216 176.050 176.300 -0.057 0.000 0.954 235 R CA -0.738 55.359 56.100 -0.006 0.000 0.840 235 R CB 0.473 30.783 30.300 0.017 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.434 120.123 118.700 -0.018 0.000 2.725 236 N HA -0.245 4.482 4.740 -0.023 0.000 0.251 236 N C 0.108 175.546 175.510 -0.119 0.000 1.031 236 N CA 1.205 54.234 53.050 -0.035 0.000 0.720 236 N CB -0.826 37.605 38.487 -0.093 0.000 0.930 236 N HN 0.769 nan 8.380 nan 0.000 0.543 237 A N -1.565 121.275 122.820 0.034 0.000 1.937 237 A HA 0.169 4.475 4.320 -0.023 0.000 0.198 237 A C 0.770 178.567 177.584 0.354 0.000 1.635 237 A CA 0.474 52.585 52.037 0.123 0.000 1.111 237 A CB 0.301 19.301 19.000 -0.001 0.000 1.165 237 A HN 0.188 nan 8.150 nan 0.000 0.460 238 T N 4.518 119.186 114.554 0.190 0.000 2.752 238 T HA 0.392 4.728 4.350 -0.023 0.000 0.295 238 T C -2.688 171.971 174.700 -0.069 0.000 0.923 238 T CA -0.700 61.402 62.100 0.003 0.000 1.112 238 T CB 0.836 69.699 68.868 -0.009 0.000 0.884 238 T HN 0.238 nan 8.240 nan 0.000 0.525 239 P HA 0.325 nan 4.420 nan 0.000 0.276 239 P C -0.505 176.545 177.300 -0.416 0.000 1.235 239 P CA -0.331 62.428 63.100 -0.568 0.000 0.772 239 P CB 0.384 31.718 31.700 -0.610 0.000 0.871 240 I N -0.605 119.757 120.570 -0.347 0.000 2.934 240 I HA 0.703 4.859 4.170 -0.023 0.000 0.306 240 I C -0.980 175.015 176.117 -0.203 0.000 1.110 240 I CA -0.885 60.286 61.300 -0.216 0.000 1.019 240 I CB 2.647 40.569 38.000 -0.130 0.000 1.227 240 I HN 0.046 nan 8.210 nan 0.000 0.434 241 T N 2.416 116.876 114.554 -0.157 0.000 2.881 241 T HA 0.284 4.621 4.350 -0.023 0.000 0.290 241 T C -0.601 174.018 174.700 -0.134 0.000 1.000 241 T CA -0.441 61.572 62.100 -0.145 0.000 0.978 241 T CB 1.162 69.942 68.868 -0.147 0.000 0.997 241 T HN 0.658 nan 8.240 nan 0.000 0.443 242 N N 2.387 121.020 118.700 -0.111 0.000 2.521 242 N HA 0.151 4.877 4.740 -0.023 0.000 0.236 242 N C 0.920 176.334 175.510 -0.159 0.000 1.067 242 N CA -0.365 52.618 53.050 -0.113 0.000 0.939 242 N CB 0.538 39.009 38.487 -0.028 0.000 1.201 242 N HN 0.483 nan 8.380 nan 0.000 0.511 243 K N 1.914 122.127 120.400 -0.311 0.000 2.360 243 K HA -0.087 4.220 4.320 -0.023 0.000 0.201 243 K C 0.579 177.035 176.600 -0.240 0.000 1.046 243 K CA 1.123 57.219 56.287 -0.317 0.000 0.945 243 K CB 0.022 32.278 32.500 -0.407 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.286 120.227 119.950 -0.015 0.000 2.147 244 F HA -0.088 4.426 4.527 -0.022 0.000 0.291 244 F C 2.714 178.507 175.800 -0.011 0.000 1.093 244 F CA 1.198 59.192 58.000 -0.010 0.000 1.263 244 F CB -1.062 37.934 39.000 -0.007 0.000 1.036 244 F HN 0.010 nan 8.300 nan 0.000 0.481 245 T N -3.180 111.476 114.554 0.171 0.000 3.107 245 T HA 0.114 4.451 4.350 -0.023 0.000 0.249 245 T C 0.359 175.082 174.700 0.038 0.000 1.096 245 T CA 0.152 62.305 62.100 0.088 0.000 1.012 245 T CB -1.174 67.737 68.868 0.071 0.000 0.977 245 T HN 0.333 nan 8.240 nan 0.000 0.527 246 N N 1.098 119.807 118.700 0.014 0.000 2.725 246 N HA -0.131 4.596 4.740 -0.023 0.000 0.251 246 N C -0.988 174.507 175.510 -0.025 0.000 1.031 246 N CA 0.675 53.714 53.050 -0.019 0.000 0.720 246 N CB -1.205 37.275 38.487 -0.011 0.000 0.930 246 N HN 0.458 nan 8.380 nan 0.000 0.543 247 T N 0.109 114.646 114.554 -0.029 0.000 2.902 247 T HA 0.592 4.928 4.350 -0.023 0.000 0.283 247 T C 0.136 174.797 174.700 -0.065 0.000 1.009 247 T CA -0.409 61.671 62.100 -0.033 0.000 1.051 247 T CB 1.725 70.585 68.868 -0.015 0.000 0.999 247 T HN 0.041 nan 8.240 nan 0.000 0.474 248 S N 0.371 116.027 115.700 -0.074 0.000 2.570 248 S HA 0.946 5.403 4.470 -0.023 0.000 0.286 248 S C 0.270 174.791 174.600 -0.133 0.000 1.099 248 S CA -0.449 57.676 58.200 -0.125 0.000 0.913 248 S CB 2.084 65.203 63.200 -0.135 0.000 1.085 248 S HN 1.158 nan 8.310 nan 0.000 0.480 249 G N 0.868 109.519 108.800 -0.248 0.000 2.512 249 G HA2 0.429 4.375 3.960 -0.023 0.000 0.181 249 G HA3 0.429 4.375 3.960 -0.023 0.000 0.181 249 G C -2.270 172.299 174.900 -0.550 0.000 1.173 249 G CA -0.596 44.354 45.100 -0.250 0.000 0.988 249 G HN 0.477 nan 8.290 nan 0.000 0.485 250 F N 0.855 120.785 119.950 -0.034 0.000 2.588 250 F HA 0.761 5.275 4.527 -0.023 0.000 0.314 250 F C 0.575 176.357 175.800 -0.031 0.000 1.069 250 F CA -0.375 57.602 58.000 -0.038 0.000 0.931 250 F CB 2.440 41.436 39.000 -0.006 0.000 1.260 250 F HN 0.701 nan 8.300 nan 0.000 0.465 251 A N 2.186 125.085 122.820 0.132 0.000 2.347 251 A HA 0.251 4.557 4.320 -0.023 0.000 0.287 251 A C 1.097 178.727 177.584 0.078 0.000 1.199 251 A CA -0.462 51.617 52.037 0.070 0.000 0.851 251 A CB -0.116 18.901 19.000 0.028 0.000 1.118 251 A HN 0.863 nan 8.150 nan 0.000 0.525 252 N N 0.863 119.601 118.700 0.063 0.000 2.096 252 N HA -0.146 4.580 4.740 -0.023 0.000 0.195 252 N C 0.416 175.948 175.510 0.038 0.000 1.017 252 N CA 1.442 54.521 53.050 0.048 0.000 0.870 252 N CB 0.010 38.521 38.487 0.041 0.000 1.024 252 N HN 0.603 nan 8.380 nan 0.000 0.434 253 K N 0.283 120.703 120.400 0.034 0.000 2.543 253 K HA 0.213 4.519 4.320 -0.023 0.000 0.255 253 K C -1.371 175.235 176.600 0.010 0.000 0.934 253 K CA -0.247 56.056 56.287 0.027 0.000 0.810 253 K CB 1.702 34.225 32.500 0.040 0.000 1.315 253 K HN 0.138 nan 8.250 nan 0.000 0.433 254 T N 0.181 114.725 114.554 -0.018 0.000 2.909 254 T HA 0.603 4.939 4.350 -0.023 0.000 0.299 254 T C -0.906 173.727 174.700 -0.113 0.000 1.073 254 T CA -0.775 61.297 62.100 -0.047 0.000 0.999 254 T CB 1.806 70.648 68.868 -0.044 0.000 1.098 254 T HN 0.427 nan 8.240 nan 0.000 0.477 255 Q N 1.636 121.366 119.800 -0.117 0.000 2.330 255 Q HA 0.512 4.839 4.340 -0.023 0.000 0.269 255 Q C -1.514 174.338 176.000 -0.247 0.000 1.022 255 Q CA -0.948 54.729 55.803 -0.211 0.000 0.796 255 Q CB 1.893 30.609 28.738 -0.036 0.000 1.271 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.862 121.992 120.400 -0.451 0.000 2.505 256 D HA 0.454 5.080 4.640 -0.023 0.000 0.249 256 D C -1.016 175.112 176.300 -0.287 0.000 1.082 256 D CA -0.422 53.386 54.000 -0.320 0.000 0.839 256 D CB 2.410 43.039 40.800 -0.285 0.000 1.317 256 D HN 0.121 nan 8.370 nan 0.000 0.497 257 V N 2.887 122.730 119.914 -0.119 0.000 2.482 257 V HA 0.342 4.448 4.120 -0.023 0.000 0.295 257 V C -0.840 175.233 176.094 -0.036 0.000 1.026 257 V CA -0.751 61.562 62.300 0.022 0.000 0.856 257 V CB 1.798 33.720 31.823 0.164 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.223 127.449 121.223 0.006 0.000 2.341 258 L HA 0.680 5.007 4.340 -0.023 0.000 0.278 258 L C -0.533 176.392 176.870 0.092 0.000 1.005 258 L CA -0.365 54.475 54.840 -0.001 0.000 0.818 258 L CB 1.709 43.762 42.059 -0.011 0.000 1.259 258 L HN 0.500 nan 8.230 nan 0.000 0.418 259 L N 3.900 125.196 121.223 0.121 0.000 2.409 259 L HA 0.748 5.075 4.340 -0.023 0.000 0.272 259 L C -0.749 176.220 176.870 0.165 0.000 0.980 259 L CA -0.687 54.251 54.840 0.162 0.000 0.826 259 L CB 2.586 44.767 42.059 0.203 0.000 1.268 259 L HN 0.205 nan 8.230 nan 0.000 0.407 260 V N 1.880 121.893 119.914 0.165 0.000 2.709 260 V HA 0.824 4.930 4.120 -0.023 0.000 0.308 260 V C -0.475 175.730 176.094 0.185 0.000 1.062 260 V CA -0.523 61.887 62.300 0.183 0.000 0.901 260 V CB 1.978 33.926 31.823 0.208 0.000 1.003 260 V HN 0.816 nan 8.190 nan 0.000 0.425 261 A N 4.400 127.326 122.820 0.178 0.000 2.411 261 A HA 0.843 5.149 4.320 -0.023 0.000 0.285 261 A C -0.815 176.872 177.584 0.172 0.000 1.129 261 A CA -0.505 51.631 52.037 0.165 0.000 0.736 261 A CB 1.299 20.377 19.000 0.130 0.000 1.186 261 A HN 0.788 nan 8.150 nan 0.000 0.445 262 Q N 0.334 120.251 119.800 0.195 0.000 2.423 262 Q HA 0.618 4.944 4.340 -0.023 0.000 0.278 262 Q C -1.913 174.198 176.000 0.186 0.000 1.097 262 Q CA -0.704 55.199 55.803 0.166 0.000 0.809 262 Q CB 3.054 31.854 28.738 0.104 0.000 1.391 262 Q HN 0.730 nan 8.270 nan 0.000 0.428 263 Y N 0.818 121.114 120.300 -0.007 0.000 2.421 263 Y HA 0.312 4.848 4.550 -0.022 0.000 0.339 263 Y C -1.313 174.496 175.900 -0.152 0.000 0.996 263 Y CA -0.740 57.289 58.100 -0.117 0.000 1.046 263 Y CB 2.036 40.361 38.460 -0.225 0.000 1.226 263 Y HN 0.520 nan 8.280 nan 0.000 0.445 264 Q N 5.635 124.939 119.800 -0.826 0.000 2.465 264 Q HA 0.372 4.698 4.340 -0.023 0.000 0.237 264 Q C -1.695 173.900 176.000 -0.675 0.000 1.051 264 Q CA -0.213 55.255 55.803 -0.558 0.000 0.874 264 Q CB -0.107 28.380 28.738 -0.418 0.000 1.207 264 Q HN 0.558 nan 8.270 nan 0.000 0.508 265 F N 1.478 121.270 119.950 -0.263 0.000 2.490 265 F HA 0.029 4.542 4.527 -0.023 0.000 0.336 265 F C 1.395 177.124 175.800 -0.118 0.000 1.178 265 F CA 0.364 58.341 58.000 -0.038 0.000 1.301 265 F CB 0.713 39.786 39.000 0.122 0.000 1.175 265 F HN 0.564 nan 8.300 nan 0.000 0.593 266 D N 1.125 121.718 120.400 0.321 0.000 2.183 266 D HA -0.149 4.478 4.640 -0.023 0.000 0.203 266 D C 1.896 178.307 176.300 0.185 0.000 0.969 266 D CA 1.249 55.358 54.000 0.181 0.000 0.842 266 D CB -0.233 40.690 40.800 0.205 0.000 0.957 266 D HN 0.460 nan 8.370 nan 0.000 0.484 267 F N -0.906 119.119 119.950 0.125 0.000 2.771 267 F HA 0.347 4.861 4.527 -0.023 0.000 0.299 267 F C 1.463 177.292 175.800 0.047 0.000 1.177 267 F CA 0.461 58.522 58.000 0.101 0.000 1.450 267 F CB -0.353 38.723 39.000 0.126 0.000 1.114 267 F HN -0.017 nan 8.300 nan 0.000 0.587 268 G N 0.345 108.848 108.800 -0.494 0.000 2.192 268 G HA2 -0.171 3.775 3.960 -0.023 0.000 0.193 268 G HA3 -0.171 3.775 3.960 -0.023 0.000 0.193 268 G C -0.466 174.072 174.900 -0.603 0.000 0.999 268 G CA -0.179 44.584 45.100 -0.561 0.000 0.659 268 G HN 0.498 nan 8.290 nan 0.000 0.503 269 L N 1.302 122.114 121.223 -0.686 0.000 2.312 269 L HA 0.831 5.157 4.340 -0.023 0.000 0.281 269 L C 0.550 177.441 176.870 0.034 0.000 1.070 269 L CA -0.761 53.939 54.840 -0.234 0.000 0.805 269 L CB 1.077 42.985 42.059 -0.253 0.000 1.174 269 L HN 0.227 nan 8.230 nan 0.000 0.434 270 R N 6.778 127.343 120.500 0.109 0.000 2.513 270 R HA 0.447 4.774 4.340 -0.023 0.000 0.283 270 R C -2.773 173.620 176.300 0.157 0.000 1.535 270 R CA -1.592 54.591 56.100 0.139 0.000 1.315 270 R CB 0.960 31.348 30.300 0.146 0.000 1.163 270 R HN 0.444 nan 8.270 nan 0.000 0.573 271 P HA 0.013 nan 4.420 nan 0.000 0.269 271 P C -0.851 176.549 177.300 0.166 0.000 1.209 271 P CA 0.010 63.235 63.100 0.209 0.000 0.776 271 P CB 1.568 33.438 31.700 0.284 0.000 0.876 272 S N 2.519 118.304 115.700 0.143 0.000 2.614 272 S HA 0.581 5.038 4.470 -0.023 0.000 0.288 272 S C -1.010 173.677 174.600 0.144 0.000 1.137 272 S CA -0.683 57.593 58.200 0.128 0.000 0.992 272 S CB 0.217 63.471 63.200 0.090 0.000 1.026 272 S HN 0.156 nan 8.310 nan 0.000 0.486 273 I N 3.758 124.420 120.570 0.153 0.000 2.436 273 I HA 0.751 4.908 4.170 -0.023 0.000 0.289 273 I C 0.095 176.327 176.117 0.192 0.000 1.010 273 I CA -0.511 60.892 61.300 0.172 0.000 1.098 273 I CB 1.076 39.171 38.000 0.158 0.000 1.266 273 I HN 0.822 nan 8.210 nan 0.000 0.434 274 A N 6.316 129.274 122.820 0.230 0.000 2.549 274 A HA 0.739 5.045 4.320 -0.023 0.000 0.297 274 A C -2.106 175.651 177.584 0.289 0.000 1.061 274 A CA -0.529 51.650 52.037 0.237 0.000 0.690 274 A CB 1.959 21.082 19.000 0.205 0.000 1.287 274 A HN 0.580 nan 8.150 nan 0.000 0.402 275 Y N 0.696 121.018 120.300 0.037 0.000 2.406 275 Y HA 0.694 5.230 4.550 -0.023 0.000 0.340 275 Y C -0.660 175.049 175.900 -0.318 0.000 0.975 275 Y CA -0.160 57.827 58.100 -0.189 0.000 1.056 275 Y CB 2.310 40.673 38.460 -0.161 0.000 1.210 275 Y HN 0.622 nan 8.280 nan 0.000 0.448 276 T N 7.063 120.819 114.554 -1.330 0.000 2.928 276 T HA 0.384 4.721 4.350 -0.023 0.000 0.296 276 T C -1.587 172.352 174.700 -1.269 0.000 1.000 276 T CA -0.910 60.502 62.100 -1.146 0.000 0.989 276 T CB 1.052 69.267 68.868 -1.089 0.000 1.005 276 T HN 0.573 nan 8.240 nan 0.000 0.442 277 K N 1.988 121.907 120.400 -0.802 0.000 2.565 277 K HA 0.565 4.871 4.320 -0.023 0.000 0.249 277 K C -1.324 175.117 176.600 -0.265 0.000 0.958 277 K CA -0.508 55.471 56.287 -0.513 0.000 0.806 277 K CB 1.526 33.802 32.500 -0.373 0.000 1.194 277 K HN 0.543 nan 8.250 nan 0.000 0.434 278 S N 4.611 120.191 115.700 -0.201 0.000 2.640 278 S HA 0.347 4.803 4.470 -0.023 0.000 0.320 278 S C -1.336 173.221 174.600 -0.070 0.000 1.097 278 S CA -0.853 57.275 58.200 -0.119 0.000 1.092 278 S CB 0.357 63.506 63.200 -0.085 0.000 0.988 278 S HN 0.614 nan 8.310 nan 0.000 0.470 279 K N 3.005 123.374 120.400 -0.053 0.000 2.221 279 K HA 0.826 5.132 4.320 -0.023 0.000 0.258 279 K C -0.493 176.099 176.600 -0.015 0.000 0.944 279 K CA -0.899 55.374 56.287 -0.023 0.000 0.823 279 K CB 1.751 34.248 32.500 -0.005 0.000 1.113 279 K HN 0.423 nan 8.250 nan 0.000 0.431 280 A N 3.374 126.192 122.820 -0.003 0.000 2.306 280 A HA 0.421 4.727 4.320 -0.023 0.000 0.314 280 A C -0.828 176.764 177.584 0.014 0.000 1.164 280 A CA -0.793 51.246 52.037 0.003 0.000 0.822 280 A CB 0.585 19.587 19.000 0.003 0.000 1.130 280 A HN 0.785 nan 8.150 nan 0.000 0.496 281 K N 1.269 121.680 120.400 0.020 0.000 2.324 281 K HA 0.455 4.762 4.320 -0.023 0.000 0.253 281 K C -1.256 175.362 176.600 0.030 0.000 0.932 281 K CA -0.697 55.606 56.287 0.028 0.000 0.799 281 K CB 1.435 33.956 32.500 0.034 0.000 1.154 281 K HN 0.678 nan 8.250 nan 0.000 0.425 282 D N 0.094 120.512 120.400 0.030 0.000 3.091 282 D HA -0.128 4.498 4.640 -0.023 0.000 0.216 282 D C -0.358 175.960 176.300 0.030 0.000 1.129 282 D CA 0.574 54.593 54.000 0.030 0.000 0.913 282 D CB -1.572 39.248 40.800 0.033 0.000 1.101 282 D HN 0.196 nan 8.370 nan 0.000 0.426 283 V N 2.503 122.433 119.914 0.028 0.000 2.442 283 V HA -0.099 4.008 4.120 -0.023 0.000 0.272 283 V C 1.251 177.362 176.094 0.028 0.000 0.989 283 V CA 0.112 62.428 62.300 0.026 0.000 1.123 283 V CB -0.014 31.821 31.823 0.021 0.000 1.008 283 V HN 0.126 nan 8.190 nan 0.000 0.469 284 E N 5.054 125.271 120.200 0.029 0.000 3.288 284 E HA -0.090 4.247 4.350 -0.023 0.000 0.237 284 E C 1.248 177.864 176.600 0.028 0.000 0.958 284 E CA 0.920 57.337 56.400 0.028 0.000 0.947 284 E CB -0.648 29.069 29.700 0.028 0.000 0.896 284 E HN 1.036 nan 8.360 nan 0.000 0.566 285 G N 3.192 112.008 108.800 0.027 0.000 2.659 285 G HA2 -0.350 3.596 3.960 -0.023 0.000 0.212 285 G HA3 -0.350 3.596 3.960 -0.023 0.000 0.212 285 G C 0.802 175.721 174.900 0.032 0.000 1.226 285 G CA 0.078 45.195 45.100 0.028 0.000 0.739 285 G HN 0.434 nan 8.290 nan 0.000 0.528 286 I N 2.206 122.798 120.570 0.036 0.000 2.333 286 I HA 0.411 4.568 4.170 -0.023 0.000 0.246 286 I C 2.484 178.622 176.117 0.035 0.000 1.106 286 I CA 2.517 63.842 61.300 0.041 0.000 1.411 286 I CB -0.750 37.278 38.000 0.046 0.000 1.082 286 I HN 1.640 nan 8.210 nan 0.000 0.420 287 G N -0.119 108.699 108.800 0.031 0.000 3.298 287 G HA2 -0.230 3.717 3.960 -0.023 0.000 0.260 287 G HA3 -0.230 3.717 3.960 -0.023 0.000 0.260 287 G C -0.581 174.336 174.900 0.029 0.000 1.681 287 G CA 0.006 45.123 45.100 0.029 0.000 1.094 287 G HN 0.271 nan 8.290 nan 0.000 0.575 288 D N 0.894 121.311 120.400 0.029 0.000 2.344 288 D HA 0.626 5.252 4.640 -0.023 0.000 0.239 288 D C -0.170 176.146 176.300 0.027 0.000 1.064 288 D CA 0.052 54.069 54.000 0.028 0.000 0.829 288 D CB 1.913 42.731 40.800 0.029 0.000 1.129 288 D HN 0.617 nan 8.370 nan 0.000 0.506 289 V N 1.559 121.486 119.914 0.022 0.000 2.760 289 V HA 0.347 4.453 4.120 -0.023 0.000 0.309 289 V C -0.596 175.504 176.094 0.010 0.000 1.077 289 V CA -1.108 61.204 62.300 0.020 0.000 0.910 289 V CB 2.335 34.170 31.823 0.021 0.000 1.008 289 V HN 0.306 nan 8.190 nan 0.000 0.424 290 D N 2.837 123.242 120.400 0.008 0.000 2.312 290 D HA 0.417 5.044 4.640 -0.023 0.000 0.252 290 D C 0.859 177.155 176.300 -0.006 0.000 1.150 290 D CA -0.037 53.959 54.000 -0.006 0.000 0.870 290 D CB 1.845 42.639 40.800 -0.010 0.000 1.153 290 D HN 0.415 nan 8.370 nan 0.000 0.457 291 L N 1.165 122.381 121.223 -0.011 0.000 2.221 291 L HA 0.153 4.480 4.340 -0.023 0.000 0.202 291 L C 0.437 177.316 176.870 0.016 0.000 1.074 291 L CA 0.511 55.353 54.840 0.004 0.000 0.795 291 L CB 0.147 42.218 42.059 0.021 0.000 0.960 291 L HN 0.129 nan 8.230 nan 0.000 0.458 292 V N 0.063 119.966 119.914 -0.019 0.000 2.760 292 V HA 0.498 4.604 4.120 -0.023 0.000 0.309 292 V C -1.183 174.805 176.094 -0.177 0.000 1.077 292 V CA -0.691 61.591 62.300 -0.031 0.000 0.910 292 V CB 1.981 33.785 31.823 -0.030 0.000 1.008 292 V HN 0.240 nan 8.190 nan 0.000 0.424 293 N N 3.407 121.987 118.700 -0.200 0.000 2.839 293 N HA 0.459 5.186 4.740 -0.023 0.000 0.258 293 N C -1.700 173.637 175.510 -0.289 0.000 1.150 293 N CA -0.395 52.442 53.050 -0.356 0.000 0.957 293 N CB 1.684 40.061 38.487 -0.183 0.000 1.560 293 N HN 0.739 nan 8.380 nan 0.000 0.588 294 Y N 0.861 120.859 120.300 -0.503 0.000 2.662 294 Y HA 0.649 5.185 4.550 -0.023 0.000 0.334 294 Y C -2.082 173.497 175.900 -0.535 0.000 1.185 294 Y CA -1.480 56.361 58.100 -0.432 0.000 1.074 294 Y CB 0.440 38.620 38.460 -0.466 0.000 1.330 294 Y HN 0.119 nan 8.280 nan 0.000 0.458 295 F N 1.868 121.947 119.950 0.214 0.000 2.443 295 F HA 0.542 5.055 4.527 -0.023 0.000 0.335 295 F C 0.170 176.050 175.800 0.132 0.000 1.104 295 F CA -0.597 57.534 58.000 0.217 0.000 1.013 295 F CB 1.844 40.934 39.000 0.151 0.000 1.136 295 F HN 0.554 nan 8.300 nan 0.000 0.470 296 E N 3.031 123.429 120.200 0.329 0.000 2.165 296 E HA 0.475 4.811 4.350 -0.023 0.000 0.266 296 E C -1.836 174.864 176.600 0.167 0.000 0.889 296 E CA -0.446 56.040 56.400 0.143 0.000 0.756 296 E CB 2.026 31.813 29.700 0.146 0.000 1.131 296 E HN 0.431 nan 8.360 nan 0.000 0.411 297 V N 3.505 123.503 119.914 0.141 0.000 2.444 297 V HA 0.807 4.913 4.120 -0.023 0.000 0.294 297 V C 0.338 176.552 176.094 0.200 0.000 1.022 297 V CA -0.250 62.158 62.300 0.181 0.000 0.850 297 V CB 1.483 33.428 31.823 0.205 0.000 0.992 297 V HN 0.746 nan 8.190 nan 0.000 0.426 298 G N 3.053 111.953 108.800 0.166 0.000 2.608 298 G HA2 0.868 4.814 3.960 -0.023 0.000 0.291 298 G HA3 0.868 4.814 3.960 -0.023 0.000 0.291 298 G C -1.582 173.395 174.900 0.129 0.000 1.425 298 G CA -0.069 45.124 45.100 0.155 0.000 0.787 298 G HN 1.156 nan 8.290 nan 0.000 0.484 299 A N -0.321 122.571 122.820 0.120 0.000 2.517 299 A HA 0.833 5.140 4.320 -0.023 0.000 0.297 299 A C -0.503 177.130 177.584 0.082 0.000 1.050 299 A CA -0.463 51.636 52.037 0.104 0.000 0.694 299 A CB 1.668 20.739 19.000 0.119 0.000 1.277 299 A HN 0.953 nan 8.150 nan 0.000 0.400 300 T N 1.628 116.189 114.554 0.011 0.000 2.824 300 T HA 0.515 4.851 4.350 -0.023 0.000 0.280 300 T C -1.161 173.405 174.700 -0.222 0.000 0.995 300 T CA 0.087 62.111 62.100 -0.127 0.000 1.009 300 T CB 0.711 69.379 68.868 -0.334 0.000 0.955 300 T HN 0.516 nan 8.240 nan 0.000 0.452 301 Y N 3.050 123.106 120.300 -0.408 0.000 2.334 301 Y HA 0.473 5.009 4.550 -0.023 0.000 0.336 301 Y C -1.415 174.116 175.900 -0.615 0.000 0.960 301 Y CA -1.284 56.546 58.100 -0.450 0.000 1.164 301 Y CB 0.610 38.827 38.460 -0.404 0.000 1.155 301 Y HN 0.619 nan 8.280 nan 0.000 0.478 302 Y N 7.190 126.988 120.300 -0.837 0.000 2.454 302 Y HA 0.198 4.734 4.550 -0.023 0.000 0.345 302 Y C 0.321 175.789 175.900 -0.720 0.000 0.970 302 Y CA -0.549 57.209 58.100 -0.569 0.000 1.204 302 Y CB 0.216 38.467 38.460 -0.349 0.000 1.122 302 Y HN 0.686 nan 8.280 nan 0.000 0.514 303 F N 1.383 121.270 119.950 -0.105 0.000 2.171 303 F HA -0.191 4.322 4.527 -0.023 0.000 0.300 303 F C 0.829 176.637 175.800 0.013 0.000 1.090 303 F CA 1.140 59.154 58.000 0.024 0.000 1.293 303 F CB -0.234 38.852 39.000 0.143 0.000 1.013 303 F HN 0.605 nan 8.300 nan 0.000 0.486 304 N N -1.435 117.389 118.700 0.206 0.000 3.593 304 N HA 0.061 4.788 4.740 -0.023 0.000 0.357 304 N C -0.045 175.516 175.510 0.084 0.000 1.518 304 N CA -0.397 52.716 53.050 0.106 0.000 0.823 304 N CB -0.029 38.522 38.487 0.107 0.000 2.346 304 N HN -0.066 nan 8.380 nan 0.000 0.521 305 K N -0.895 119.525 120.400 0.032 0.000 2.459 305 K HA 0.271 4.578 4.320 -0.023 0.000 0.193 305 K C 0.116 176.718 176.600 0.003 0.000 1.030 305 K CA 0.982 57.266 56.287 -0.005 0.000 1.026 305 K CB -0.261 32.218 32.500 -0.035 0.000 0.809 305 K HN 0.439 nan 8.250 nan 0.000 0.504 306 N N -0.601 118.110 118.700 0.019 0.000 2.510 306 N HA 0.104 4.831 4.740 -0.023 0.000 0.186 306 N C -0.129 175.351 175.510 -0.050 0.000 1.051 306 N CA -0.157 52.844 53.050 -0.082 0.000 0.877 306 N CB 0.338 38.781 38.487 -0.074 0.000 1.183 306 N HN 0.027 nan 8.380 nan 0.000 0.443 307 M N 0.531 120.211 119.600 0.134 0.000 2.705 307 M HA 0.493 4.960 4.480 -0.023 0.000 0.311 307 M C -1.338 175.170 176.300 0.347 0.000 1.214 307 M CA -0.573 54.882 55.300 0.258 0.000 0.920 307 M CB 1.780 34.554 32.600 0.291 0.000 1.687 307 M HN 0.107 nan 8.290 nan 0.000 0.481 308 S N -0.002 115.931 115.700 0.388 0.000 2.712 308 S HA 0.671 5.127 4.470 -0.023 0.000 0.279 308 S C -1.072 173.633 174.600 0.175 0.000 1.025 308 S CA -0.466 57.849 58.200 0.191 0.000 0.861 308 S CB 0.306 63.451 63.200 -0.092 0.000 1.091 308 S HN 1.140 nan 8.310 nan 0.000 0.457 309 T N -0.729 113.863 114.554 0.064 0.000 2.865 309 T HA 0.910 5.246 4.350 -0.023 0.000 0.294 309 T C -1.204 173.496 174.700 -0.000 0.000 1.119 309 T CA -0.714 61.383 62.100 -0.004 0.000 1.007 309 T CB 1.437 70.341 68.868 0.060 0.000 1.225 309 T HN 2.075 nan 8.240 nan 0.000 0.515 310 Y N -1.949 118.338 120.300 -0.021 0.000 2.592 310 Y HA 0.736 5.272 4.550 -0.023 0.000 0.334 310 Y C -1.995 173.913 175.900 0.014 0.000 1.136 310 Y CA -1.652 56.427 58.100 -0.036 0.000 1.042 310 Y CB 0.770 39.182 38.460 -0.079 0.000 1.325 310 Y HN 0.560 nan 8.280 nan 0.000 0.457 311 V N 2.521 122.577 119.914 0.236 0.000 2.444 311 V HA 0.415 4.522 4.120 -0.023 0.000 0.294 311 V C -1.250 174.991 176.094 0.245 0.000 1.022 311 V CA -0.386 62.036 62.300 0.205 0.000 0.850 311 V CB 1.433 33.324 31.823 0.114 0.000 0.992 311 V HN 0.800 nan 8.190 nan 0.000 0.426 312 D N 3.143 123.704 120.400 0.267 0.000 2.408 312 D HA 0.380 5.007 4.640 -0.023 0.000 0.243 312 D C -1.551 174.964 176.300 0.358 0.000 1.075 312 D CA -0.244 53.894 54.000 0.229 0.000 0.832 312 D CB 1.463 42.295 40.800 0.054 0.000 1.162 312 D HN 0.433 nan 8.370 nan 0.000 0.515 313 Y N 5.326 125.712 120.300 0.144 0.000 2.326 313 Y HA 0.418 4.954 4.550 -0.023 0.000 0.331 313 Y C -1.259 174.641 175.900 -0.000 0.000 0.962 313 Y CA -1.275 56.883 58.100 0.095 0.000 1.167 313 Y CB 0.659 39.164 38.460 0.075 0.000 1.148 313 Y HN 0.238 nan 8.280 nan 0.000 0.463 314 I N 8.310 128.613 120.570 -0.445 0.000 2.312 314 I HA 0.259 4.415 4.170 -0.023 0.000 0.290 314 I C -0.128 175.517 176.117 -0.786 0.000 1.008 314 I CA -0.654 60.200 61.300 -0.743 0.000 1.226 314 I CB 0.987 38.292 38.000 -1.157 0.000 1.371 314 I HN 0.601 nan 8.210 nan 0.000 0.468 315 I N 6.024 126.248 120.570 -0.577 0.000 2.256 315 I HA 0.116 4.272 4.170 -0.023 0.000 0.294 315 I C 0.667 176.719 176.117 -0.109 0.000 1.127 315 I CA -0.339 60.763 61.300 -0.331 0.000 1.247 315 I CB -0.162 37.758 38.000 -0.135 0.000 1.460 315 I HN 0.430 nan 8.210 nan 0.000 0.511 316 N N 5.211 123.830 118.700 -0.135 0.000 2.438 316 N HA -0.012 4.715 4.740 -0.023 0.000 0.267 316 N C 0.819 176.350 175.510 0.035 0.000 1.222 316 N CA 0.269 53.287 53.050 -0.054 0.000 0.930 316 N CB 0.865 39.328 38.487 -0.040 0.000 1.083 316 N HN 0.402 nan 8.380 nan 0.000 0.476 317 Q N 2.368 122.199 119.800 0.052 0.000 2.403 317 Q HA 0.173 4.500 4.340 -0.023 0.000 0.203 317 Q C 0.118 176.147 176.000 0.047 0.000 0.932 317 Q CA 0.025 55.873 55.803 0.075 0.000 0.945 317 Q CB 0.398 29.177 28.738 0.069 0.000 1.045 317 Q HN 0.586 nan 8.270 nan 0.000 0.511 318 I N 3.026 123.618 120.570 0.037 0.000 2.634 318 I HA -0.021 4.135 4.170 -0.023 0.000 0.284 318 I C 0.806 176.953 176.117 0.049 0.000 1.124 318 I CA -0.063 61.261 61.300 0.039 0.000 1.417 318 I CB 0.433 38.459 38.000 0.044 0.000 1.396 318 I HN 0.136 nan 8.210 nan 0.000 0.571 319 D N 3.557 123.987 120.400 0.050 0.000 2.440 319 D HA 0.128 4.754 4.640 -0.023 0.000 0.258 319 D C 0.681 177.016 176.300 0.058 0.000 1.092 319 D CA -0.437 53.596 54.000 0.054 0.000 1.016 319 D CB 1.122 41.954 40.800 0.053 0.000 1.141 319 D HN 0.459 nan 8.370 nan 0.000 0.552 320 S N -1.006 114.730 115.700 0.060 0.000 2.603 320 S HA -0.091 4.365 4.470 -0.023 0.000 0.229 320 S C 0.475 175.127 174.600 0.086 0.000 0.972 320 S CA 0.272 58.514 58.200 0.070 0.000 0.935 320 S CB -0.165 63.073 63.200 0.062 0.000 0.769 320 S HN 0.392 nan 8.310 nan 0.000 0.536 321 D N 1.932 122.379 120.400 0.077 0.000 2.342 321 D HA 0.137 4.764 4.640 -0.023 0.000 0.221 321 D C 0.077 176.440 176.300 0.106 0.000 1.101 321 D CA -0.096 53.954 54.000 0.083 0.000 0.837 321 D CB -0.417 40.417 40.800 0.057 0.000 0.938 321 D HN 0.399 nan 8.370 nan 0.000 0.508 322 N N 1.811 120.575 118.700 0.106 0.000 2.411 322 N HA -0.100 4.626 4.740 -0.023 0.000 0.261 322 N C 1.070 176.676 175.510 0.160 0.000 1.248 322 N CA 0.202 53.310 53.050 0.096 0.000 0.885 322 N CB 0.725 39.244 38.487 0.055 0.000 1.062 322 N HN -0.137 nan 8.380 nan 0.000 0.471 323 K N 3.764 124.247 120.400 0.138 0.000 2.362 323 K HA -0.027 4.279 4.320 -0.023 0.000 0.200 323 K C 1.339 178.058 176.600 0.199 0.000 1.046 323 K CA 0.713 57.118 56.287 0.197 0.000 0.952 323 K CB 0.179 32.749 32.500 0.116 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -1.008 120.238 121.223 0.038 0.000 2.590 324 L HA 0.140 4.466 4.340 -0.023 0.000 0.227 324 L C 0.971 177.631 176.870 -0.350 0.000 1.099 324 L CA 0.448 55.224 54.840 -0.107 0.000 0.872 324 L CB 0.201 42.215 42.059 -0.076 0.000 1.088 324 L HN 0.328 nan 8.230 nan 0.000 0.479 325 G N 0.492 109.105 108.800 -0.312 0.000 2.141 325 G HA2 -0.232 3.714 3.960 -0.023 0.000 0.231 325 G HA3 -0.232 3.714 3.960 -0.023 0.000 0.231 325 G C 0.243 175.025 174.900 -0.196 0.000 0.984 325 G CA -0.058 44.790 45.100 -0.419 0.000 0.660 325 G HN 0.043 nan 8.290 nan 0.000 0.525 326 V N 1.415 121.262 119.914 -0.113 0.000 2.557 326 V HA 0.399 4.505 4.120 -0.023 0.000 0.301 326 V C 1.819 177.897 176.094 -0.026 0.000 1.026 326 V CA 0.593 62.857 62.300 -0.061 0.000 1.137 326 V CB 0.529 32.339 31.823 -0.023 0.000 0.917 326 V HN 1.003 nan 8.190 nan 0.000 0.484 327 G N 3.983 112.767 108.800 -0.025 0.000 2.368 327 G HA2 0.191 4.137 3.960 -0.023 0.000 0.233 327 G HA3 0.191 4.137 3.960 -0.023 0.000 0.233 327 G C 0.865 175.788 174.900 0.038 0.000 1.267 327 G CA 0.285 45.387 45.100 0.003 0.000 0.873 327 G HN 1.147 nan 8.290 nan 0.000 0.539 328 S N 0.081 115.807 115.700 0.044 0.000 2.603 328 S HA 0.177 4.634 4.470 -0.023 0.000 0.232 328 S C 0.164 174.795 174.600 0.052 0.000 1.016 328 S CA -0.343 57.888 58.200 0.052 0.000 0.976 328 S CB 0.573 63.803 63.200 0.052 0.000 0.921 328 S HN 0.472 nan 8.310 nan 0.000 0.516 329 D N 2.523 122.956 120.400 0.055 0.000 2.348 329 D HA 0.455 5.081 4.640 -0.023 0.000 0.249 329 D C -0.624 175.704 176.300 0.047 0.000 1.110 329 D CA -0.132 53.902 54.000 0.057 0.000 0.967 329 D CB 0.780 41.619 40.800 0.064 0.000 1.139 329 D HN 0.136 nan 8.370 nan 0.000 0.466 330 D N -0.482 119.947 120.400 0.049 0.000 2.312 330 D HA 0.432 5.058 4.640 -0.023 0.000 0.248 330 D C -0.361 175.979 176.300 0.067 0.000 1.086 330 D CA 0.149 54.156 54.000 0.011 0.000 0.948 330 D CB 0.923 41.762 40.800 0.066 0.000 1.162 330 D HN 0.025 nan 8.370 nan 0.000 0.446 331 T N 0.134 114.696 114.554 0.013 0.000 2.991 331 T HA 0.415 4.751 4.350 -0.023 0.000 0.303 331 T C -0.656 174.168 174.700 0.207 0.000 1.015 331 T CA -0.612 61.536 62.100 0.080 0.000 1.007 331 T CB 1.374 70.208 68.868 -0.056 0.000 1.034 331 T HN -0.012 nan 8.240 nan 0.000 0.446 332 V N 2.421 122.545 119.914 0.349 0.000 2.483 332 V HA 0.845 4.951 4.120 -0.023 0.000 0.295 332 V C 0.072 176.391 176.094 0.375 0.000 1.035 332 V CA -0.792 61.761 62.300 0.423 0.000 0.896 332 V CB 1.529 33.549 31.823 0.328 0.000 0.986 332 V HN 1.088 nan 8.190 nan 0.000 0.447 333 A N 4.524 127.534 122.820 0.316 0.000 2.331 333 A HA 0.855 5.161 4.320 -0.023 0.000 0.320 333 A C -0.915 176.824 177.584 0.259 0.000 1.138 333 A CA -0.529 51.633 52.037 0.209 0.000 0.790 333 A CB 1.544 20.482 19.000 -0.104 0.000 1.206 333 A HN 0.650 nan 8.150 nan 0.000 0.470 334 V N 1.938 122.015 119.914 0.272 0.000 2.448 334 V HA 0.762 4.868 4.120 -0.023 0.000 0.295 334 V C 0.580 176.629 176.094 -0.075 0.000 1.025 334 V CA 0.014 62.389 62.300 0.125 0.000 0.859 334 V CB 1.658 33.635 31.823 0.258 0.000 0.988 334 V HN 1.217 nan 8.190 nan 0.000 0.431 335 G N 3.711 112.207 108.800 -0.507 0.000 2.571 335 G HA2 0.771 4.718 3.960 -0.023 0.000 0.304 335 G HA3 0.771 4.718 3.960 -0.023 0.000 0.304 335 G C -1.515 173.068 174.900 -0.529 0.000 1.314 335 G CA -0.554 44.124 45.100 -0.703 0.000 0.975 335 G HN 0.730 nan 8.290 nan 0.000 0.485 336 I N 2.031 122.461 120.570 -0.233 0.000 2.476 336 I HA 0.521 4.678 4.170 -0.023 0.000 0.281 336 I C -1.302 174.816 176.117 0.002 0.000 1.040 336 I CA -0.774 60.484 61.300 -0.069 0.000 1.094 336 I CB 1.503 39.501 38.000 -0.003 0.000 1.219 336 I HN 0.191 nan 8.210 nan 0.000 0.450 337 V N 8.248 128.201 119.914 0.065 0.000 2.378 337 V HA 0.320 4.427 4.120 -0.023 0.000 0.288 337 V C -0.698 175.492 176.094 0.160 0.000 1.016 337 V CA -0.557 61.803 62.300 0.099 0.000 0.840 337 V CB 1.438 33.338 31.823 0.128 0.000 0.994 337 V HN 0.620 nan 8.190 nan 0.000 0.431 338 Y N 5.301 125.633 120.300 0.054 0.000 2.376 338 Y HA 0.722 5.258 4.550 -0.024 0.000 0.325 338 Y C 0.026 175.984 175.900 0.096 0.000 1.199 338 Y CA -0.297 57.854 58.100 0.085 0.000 1.206 338 Y CB 1.462 39.968 38.460 0.076 0.000 1.229 338 Y HN 0.735 nan 8.280 nan 0.000 0.480 339 Q N 5.001 124.287 119.800 -0.857 0.000 2.527 339 Q HA 0.455 4.782 4.340 -0.023 0.000 0.280 339 Q C -2.093 173.607 176.000 -0.500 0.000 0.977 339 Q CA -0.912 54.608 55.803 -0.471 0.000 0.837 339 Q CB 2.069 30.678 28.738 -0.215 0.000 1.454 339 Q HN 0.683 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.827 119.950 -0.205 0.000 2.286 340 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 340 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 340 F CB 0.000 39.044 39.000 0.073 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574