REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o0e_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.720 177.584 0.227 0.000 1.274 1 A CA 0.000 52.193 52.037 0.260 0.000 0.836 1 A CB 0.000 19.253 19.000 0.422 0.000 0.831 2 E N 2.063 122.361 120.200 0.163 0.000 2.217 2 E HA 0.394 4.742 4.350 -0.004 0.000 0.279 2 E C 0.681 177.370 176.600 0.149 0.000 1.068 2 E CA 0.014 56.503 56.400 0.149 0.000 0.882 2 E CB 0.319 30.081 29.700 0.104 0.000 1.039 2 E HN 0.664 nan 8.360 nan 0.000 0.418 3 I N 2.145 122.822 120.570 0.178 0.000 4.139 3 I HA 0.310 4.478 4.170 -0.004 0.000 0.335 3 I C -0.437 175.809 176.117 0.216 0.000 1.327 3 I CA -0.372 61.031 61.300 0.171 0.000 1.112 3 I CB 0.480 38.584 38.000 0.173 0.000 1.058 3 I HN 0.288 nan 8.210 nan 0.000 0.396 4 Y N 1.643 121.977 120.300 0.057 0.000 2.479 4 Y HA 0.607 5.154 4.550 -0.004 0.000 0.338 4 Y C -1.590 174.334 175.900 0.041 0.000 1.055 4 Y CA -1.138 56.985 58.100 0.039 0.000 1.023 4 Y CB 1.529 40.005 38.460 0.025 0.000 1.287 4 Y HN 0.052 nan 8.280 nan 0.000 0.447 5 N N 5.339 123.716 118.700 -0.538 0.000 2.875 5 N HA 0.276 5.014 4.740 -0.004 0.000 0.253 5 N C -2.120 173.103 175.510 -0.478 0.000 1.296 5 N CA -0.356 52.485 53.050 -0.349 0.000 0.816 5 N CB 1.051 39.462 38.487 -0.126 0.000 1.504 5 N HN 0.793 nan 8.380 nan 0.000 0.582 6 K N 1.389 121.513 120.400 -0.461 0.000 2.557 6 K HA 0.228 4.545 4.320 -0.004 0.000 0.257 6 K C -1.258 175.316 176.600 -0.044 0.000 0.933 6 K CA -0.495 55.628 56.287 -0.272 0.000 0.820 6 K CB 1.408 33.685 32.500 -0.372 0.000 1.330 6 K HN 0.339 nan 8.250 nan 0.000 0.432 7 D N 1.998 122.392 120.400 -0.010 0.000 2.689 7 D HA -0.185 4.453 4.640 -0.004 0.000 0.237 7 D C 0.706 177.037 176.300 0.051 0.000 1.148 7 D CA 1.677 55.697 54.000 0.034 0.000 0.656 7 D CB -1.305 39.531 40.800 0.060 0.000 1.050 7 D HN 1.078 nan 8.370 nan 0.000 0.426 8 G N 0.030 108.850 108.800 0.034 0.000 2.230 8 G HA2 -0.414 3.544 3.960 -0.004 0.000 0.270 8 G HA3 -0.414 3.544 3.960 -0.004 0.000 0.270 8 G C 0.274 175.223 174.900 0.081 0.000 0.987 8 G CA 0.833 45.963 45.100 0.050 0.000 0.664 8 G HN 0.680 nan 8.290 nan 0.000 0.539 9 N N 0.563 119.331 118.700 0.113 0.000 2.419 9 N HA 0.512 5.249 4.740 -0.004 0.000 0.264 9 N C 0.010 175.646 175.510 0.210 0.000 1.031 9 N CA -0.366 52.784 53.050 0.167 0.000 0.951 9 N CB 0.454 39.060 38.487 0.198 0.000 1.101 9 N HN 0.634 nan 8.380 nan 0.000 0.488 10 K N 0.827 121.339 120.400 0.186 0.000 2.318 10 K HA 0.699 5.017 4.320 -0.004 0.000 0.249 10 K C -1.420 175.308 176.600 0.212 0.000 0.942 10 K CA -1.007 55.397 56.287 0.195 0.000 0.808 10 K CB 1.840 34.409 32.500 0.116 0.000 1.189 10 K HN 0.095 nan 8.250 nan 0.000 0.428 11 V N 1.982 122.039 119.914 0.238 0.000 2.482 11 V HA 0.178 4.296 4.120 -0.004 0.000 0.295 11 V C -1.146 175.082 176.094 0.223 0.000 1.026 11 V CA -0.723 61.703 62.300 0.209 0.000 0.856 11 V CB 1.543 33.449 31.823 0.137 0.000 1.001 11 V HN 0.901 nan 8.190 nan 0.000 0.424 12 D N 4.466 125.016 120.400 0.250 0.000 2.317 12 D HA 0.320 4.958 4.640 -0.004 0.000 0.234 12 D C -0.841 175.678 176.300 0.366 0.000 1.112 12 D CA -0.340 53.821 54.000 0.268 0.000 0.840 12 D CB 1.894 42.826 40.800 0.220 0.000 1.078 12 D HN 0.391 nan 8.370 nan 0.000 0.486 13 L N 6.729 128.154 121.223 0.336 0.000 2.272 13 L HA 0.372 4.710 4.340 -0.004 0.000 0.289 13 L C -1.341 175.729 176.870 0.333 0.000 1.032 13 L CA -0.529 54.519 54.840 0.346 0.000 0.810 13 L CB 0.545 42.798 42.059 0.324 0.000 1.205 13 L HN 0.307 nan 8.230 nan 0.000 0.422 14 Y N 2.961 123.261 120.300 0.001 0.000 2.545 14 Y HA 1.002 5.550 4.550 -0.004 0.000 0.348 14 Y C -0.163 175.331 175.900 -0.676 0.000 1.002 14 Y CA -0.632 57.179 58.100 -0.482 0.000 1.039 14 Y CB 1.689 39.984 38.460 -0.275 0.000 1.271 14 Y HN 0.736 nan 8.280 nan 0.000 0.467 15 G N 1.542 109.603 108.800 -1.231 0.000 2.548 15 G HA2 0.613 4.571 3.960 -0.004 0.000 0.301 15 G HA3 0.613 4.571 3.960 -0.004 0.000 0.301 15 G C -2.265 172.429 174.900 -0.343 0.000 1.349 15 G CA -1.329 43.412 45.100 -0.597 0.000 0.792 15 G HN 0.977 nan 8.290 nan 0.000 0.481 16 K N -1.628 118.769 120.400 -0.005 0.000 2.562 16 K HA 0.734 5.052 4.320 -0.004 0.000 0.267 16 K C -1.358 175.289 176.600 0.079 0.000 0.938 16 K CA -0.890 55.433 56.287 0.060 0.000 0.840 16 K CB 2.112 34.602 32.500 -0.017 0.000 1.390 16 K HN 1.340 nan 8.250 nan 0.000 0.428 17 A N 2.108 124.994 122.820 0.111 0.000 2.285 17 A HA 0.522 4.840 4.320 -0.004 0.000 0.310 17 A C -0.866 176.668 177.584 -0.083 0.000 1.266 17 A CA -0.743 51.302 52.037 0.015 0.000 0.832 17 A CB 0.918 19.972 19.000 0.091 0.000 1.163 17 A HN 0.385 nan 8.150 nan 0.000 0.499 18 V N 2.967 122.697 119.914 -0.306 0.000 2.311 18 V HA 0.515 4.633 4.120 -0.004 0.000 0.275 18 V C 0.995 176.960 176.094 -0.214 0.000 1.022 18 V CA -0.246 61.867 62.300 -0.312 0.000 0.830 18 V CB 1.200 32.658 31.823 -0.608 0.000 1.012 18 V HN 0.995 nan 8.190 nan 0.000 0.452 19 G N 4.665 113.405 108.800 -0.101 0.000 2.355 19 G HA2 0.536 4.493 3.960 -0.004 0.000 0.276 19 G HA3 0.536 4.493 3.960 -0.004 0.000 0.276 19 G C -1.075 173.804 174.900 -0.036 0.000 1.198 19 G CA -0.097 44.971 45.100 -0.054 0.000 0.876 19 G HN 0.561 nan 8.290 nan 0.000 0.478 20 L N 1.923 123.144 121.223 -0.003 0.000 2.493 20 L HA 0.624 4.961 4.340 -0.004 0.000 0.265 20 L C -1.169 175.719 176.870 0.030 0.000 0.954 20 L CA -0.864 54.002 54.840 0.043 0.000 0.844 20 L CB 2.280 44.395 42.059 0.093 0.000 1.302 20 L HN 0.696 nan 8.230 nan 0.000 0.405 21 H N 2.854 121.936 119.070 0.020 0.000 2.600 21 H HA 0.643 5.197 4.556 -0.004 0.000 0.357 21 H C -1.581 173.764 175.328 0.029 0.000 1.106 21 H CA -0.436 55.543 56.048 -0.115 0.000 1.193 21 H CB 1.406 31.025 29.762 -0.239 0.000 1.594 21 H HN 0.500 nan 8.280 nan 0.000 0.526 22 Y N 3.673 123.804 120.300 -0.282 0.000 2.360 22 Y HA 0.325 4.873 4.550 -0.004 0.000 0.337 22 Y C -0.909 174.826 175.900 -0.275 0.000 1.039 22 Y CA -1.156 56.878 58.100 -0.111 0.000 1.109 22 Y CB 0.769 39.209 38.460 -0.033 0.000 1.201 22 Y HN 0.502 nan 8.280 nan 0.000 0.458 23 F N 1.293 121.410 119.950 0.279 0.000 2.477 23 F HA 0.630 5.155 4.527 -0.004 0.000 0.335 23 F C -0.015 175.816 175.800 0.053 0.000 1.130 23 F CA -0.401 57.693 58.000 0.157 0.000 0.948 23 F CB 1.897 40.941 39.000 0.074 0.000 1.154 23 F HN 0.237 nan 8.300 nan 0.000 0.439 24 S N 1.896 117.725 115.700 0.215 0.000 2.579 24 S HA 0.443 4.911 4.470 -0.004 0.000 0.272 24 S C -1.061 173.608 174.600 0.116 0.000 1.141 24 S CA -1.345 56.927 58.200 0.119 0.000 0.843 24 S CB 2.118 65.368 63.200 0.083 0.000 1.122 24 S HN 0.368 nan 8.310 nan 0.000 0.468 25 K N 1.266 121.717 120.400 0.084 0.000 2.295 25 K HA 0.503 4.821 4.320 -0.004 0.000 0.270 25 K C 1.052 177.692 176.600 0.066 0.000 1.011 25 K CA 0.272 56.604 56.287 0.075 0.000 0.953 25 K CB 0.177 32.715 32.500 0.063 0.000 0.956 25 K HN 0.979 nan 8.250 nan 0.000 0.477 26 G N 2.561 111.398 108.800 0.062 0.000 2.564 26 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.273 26 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.273 26 G C 0.506 175.437 174.900 0.052 0.000 1.242 26 G CA 0.207 45.338 45.100 0.051 0.000 0.951 26 G HN 0.716 nan 8.290 nan 0.000 0.564 27 N N 2.232 120.955 118.700 0.039 0.000 2.453 27 N HA 0.060 4.798 4.740 -0.004 0.000 0.183 27 N C 2.059 177.588 175.510 0.033 0.000 1.041 27 N CA 2.383 55.452 53.050 0.031 0.000 0.900 27 N CB -0.395 38.104 38.487 0.020 0.000 0.961 27 N HN 2.174 nan 8.380 nan 0.000 0.443 28 G N 0.889 109.713 108.800 0.040 0.000 2.153 28 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.252 28 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.252 28 G C 0.759 175.675 174.900 0.026 0.000 0.994 28 G CA 0.627 45.752 45.100 0.043 0.000 0.698 28 G HN 0.422 nan 8.290 nan 0.000 0.521 29 E N -0.436 119.774 120.200 0.016 0.000 2.150 29 E HA -0.042 4.306 4.350 -0.004 0.000 0.193 29 E C 1.943 178.542 176.600 -0.003 0.000 0.985 29 E CA 0.751 57.151 56.400 0.001 0.000 0.814 29 E CB -0.064 29.634 29.700 -0.003 0.000 0.752 29 E HN 0.572 nan 8.360 nan 0.000 0.466 30 N N 0.840 119.547 118.700 0.012 0.000 2.276 30 N HA -0.016 4.722 4.740 -0.004 0.000 0.212 30 N C -0.398 175.129 175.510 0.030 0.000 1.127 30 N CA -0.152 52.907 53.050 0.016 0.000 0.834 30 N CB 0.433 38.935 38.487 0.026 0.000 1.014 30 N HN 0.015 nan 8.380 nan 0.000 0.491 31 S N -0.892 114.825 115.700 0.029 0.000 2.730 31 S HA 0.113 4.581 4.470 -0.004 0.000 0.284 31 S C 0.934 175.562 174.600 0.047 0.000 1.153 31 S CA -0.719 57.507 58.200 0.044 0.000 0.995 31 S CB 0.762 63.986 63.200 0.041 0.000 1.058 31 S HN 0.248 nan 8.310 nan 0.000 0.552 32 Y N 1.114 121.358 120.300 -0.094 0.000 2.163 32 Y HA 0.173 4.721 4.550 -0.004 0.000 0.288 32 Y C 2.072 177.889 175.900 -0.138 0.000 1.136 32 Y CA 2.024 60.037 58.100 -0.145 0.000 1.147 32 Y CB -0.852 37.441 38.460 -0.278 0.000 0.987 32 Y HN 0.774 nan 8.280 nan 0.000 0.509 33 G N -1.383 107.322 108.800 -0.158 0.000 2.743 33 G HA2 0.430 4.387 3.960 -0.004 0.000 0.206 33 G HA3 0.430 4.387 3.960 -0.004 0.000 0.206 33 G C 0.506 175.504 174.900 0.163 0.000 1.115 33 G CA 0.412 45.451 45.100 -0.101 0.000 0.782 33 G HN 0.895 nan 8.290 nan 0.000 0.524 34 G N -0.391 108.476 108.800 0.113 0.000 2.466 34 G HA2 0.146 4.104 3.960 -0.004 0.000 0.316 34 G HA3 0.146 4.104 3.960 -0.004 0.000 0.316 34 G C -1.228 173.767 174.900 0.158 0.000 1.270 34 G CA -0.119 45.054 45.100 0.122 0.000 0.982 34 G HN 0.953 nan 8.290 nan 0.000 0.506 35 N N -0.227 118.521 118.700 0.080 0.000 2.455 35 N HA 0.742 5.480 4.740 -0.004 0.000 0.285 35 N C 0.091 175.555 175.510 -0.076 0.000 1.080 35 N CA 1.684 54.761 53.050 0.045 0.000 0.932 35 N CB 1.574 40.100 38.487 0.066 0.000 1.610 35 N HN 2.522 nan 8.380 nan 0.000 0.493 36 G N 1.724 110.380 108.800 -0.241 0.000 2.316 36 G HA2 0.005 3.963 3.960 -0.004 0.000 0.349 36 G HA3 0.005 3.963 3.960 -0.004 0.000 0.349 36 G C -1.647 172.666 174.900 -0.979 0.000 1.274 36 G CA -0.752 44.049 45.100 -0.499 0.000 1.018 36 G HN 0.698 nan 8.290 nan 0.000 0.486 37 D N 0.151 120.119 120.400 -0.719 0.000 2.425 37 D HA 0.504 5.142 4.640 -0.004 0.000 0.247 37 D C 1.278 177.338 176.300 -0.400 0.000 1.147 37 D CA 0.130 53.812 54.000 -0.529 0.000 0.879 37 D CB 0.512 41.161 40.800 -0.250 0.000 1.179 37 D HN 0.302 nan 8.370 nan 0.000 0.456 38 M N 1.919 121.301 119.600 -0.363 0.000 2.327 38 M HA 0.072 4.549 4.480 -0.004 0.000 0.365 38 M C 0.030 176.275 176.300 -0.092 0.000 0.992 38 M CA -0.234 54.858 55.300 -0.346 0.000 0.985 38 M CB -0.357 31.790 32.600 -0.754 0.000 1.673 38 M HN 0.223 nan 8.290 nan 0.000 0.586 39 T N 2.998 117.519 114.554 -0.054 0.000 2.923 39 T HA 0.079 4.426 4.350 -0.004 0.000 0.304 39 T C -0.417 174.352 174.700 0.115 0.000 1.044 39 T CA 0.953 63.059 62.100 0.010 0.000 1.141 39 T CB -0.221 68.629 68.868 -0.029 0.000 1.023 39 T HN 0.408 nan 8.240 nan 0.000 0.533 40 Y N -0.323 119.968 120.300 -0.014 0.000 2.670 40 Y HA 0.759 5.307 4.550 -0.004 0.000 0.334 40 Y C -0.947 174.991 175.900 0.063 0.000 1.185 40 Y CA -1.823 56.288 58.100 0.017 0.000 1.053 40 Y CB 0.846 39.297 38.460 -0.016 0.000 1.298 40 Y HN 0.740 nan 8.280 nan 0.000 0.459 41 A N 1.954 124.859 122.820 0.142 0.000 2.469 41 A HA 0.949 5.266 4.320 -0.004 0.000 0.299 41 A C -1.306 176.463 177.584 0.308 0.000 1.098 41 A CA -1.219 50.885 52.037 0.110 0.000 0.737 41 A CB 1.861 20.944 19.000 0.138 0.000 1.312 41 A HN 0.683 nan 8.150 nan 0.000 0.414 42 R N 0.073 120.703 120.500 0.218 0.000 2.686 42 R HA 0.701 5.039 4.340 -0.004 0.000 0.286 42 R C -1.961 174.407 176.300 0.112 0.000 0.969 42 R CA -0.681 55.520 56.100 0.168 0.000 0.898 42 R CB 1.828 32.193 30.300 0.108 0.000 1.183 42 R HN 0.595 nan 8.270 nan 0.000 0.456 43 L N 0.061 121.312 121.223 0.046 0.000 2.388 43 L HA 0.857 5.195 4.340 -0.004 0.000 0.264 43 L C -0.453 176.125 176.870 -0.487 0.000 0.998 43 L CA -0.110 54.692 54.840 -0.063 0.000 0.817 43 L CB 2.421 44.656 42.059 0.295 0.000 1.338 43 L HN 0.814 nan 8.230 nan 0.000 0.414 44 G N 1.826 110.209 108.800 -0.695 0.000 2.451 44 G HA2 0.530 4.487 3.960 -0.004 0.000 0.292 44 G HA3 0.530 4.487 3.960 -0.004 0.000 0.292 44 G C -2.034 172.550 174.900 -0.527 0.000 1.427 44 G CA -0.349 44.255 45.100 -0.826 0.000 0.792 44 G HN 0.739 nan 8.290 nan 0.000 0.498 45 F N -0.975 118.975 119.950 -0.001 0.000 2.576 45 F HA 0.908 5.432 4.527 -0.004 0.000 0.313 45 F C -0.708 175.304 175.800 0.354 0.000 1.078 45 F CA -1.578 56.558 58.000 0.226 0.000 0.921 45 F CB 2.152 41.275 39.000 0.204 0.000 1.232 45 F HN 0.370 nan 8.300 nan 0.000 0.459 46 K N 1.798 122.539 120.400 0.568 0.000 2.413 46 K HA 0.683 5.001 4.320 -0.004 0.000 0.257 46 K C -0.475 176.348 176.600 0.371 0.000 0.946 46 K CA -0.832 55.673 56.287 0.362 0.000 0.823 46 K CB 2.165 34.787 32.500 0.203 0.000 1.109 46 K HN 1.049 nan 8.250 nan 0.000 0.427 47 G N 1.595 110.611 108.800 0.360 0.000 2.448 47 G HA2 0.453 4.411 3.960 -0.004 0.000 0.324 47 G HA3 0.453 4.411 3.960 -0.004 0.000 0.324 47 G C -1.313 173.731 174.900 0.239 0.000 1.203 47 G CA -0.231 45.030 45.100 0.268 0.000 0.954 47 G HN 0.457 nan 8.290 nan 0.000 0.480 48 E N 0.217 120.535 120.200 0.197 0.000 2.304 48 E HA 0.494 4.842 4.350 -0.004 0.000 0.277 48 E C -1.653 175.041 176.600 0.157 0.000 0.898 48 E CA -0.532 55.983 56.400 0.191 0.000 0.764 48 E CB 2.581 32.374 29.700 0.155 0.000 1.216 48 E HN 0.438 nan 8.360 nan 0.000 0.419 49 T N 3.014 117.660 114.554 0.154 0.000 2.886 49 T HA 0.258 4.606 4.350 -0.004 0.000 0.292 49 T C -1.030 173.737 174.700 0.113 0.000 1.012 49 T CA -0.579 61.595 62.100 0.123 0.000 0.982 49 T CB 1.260 70.192 68.868 0.107 0.000 1.018 49 T HN 0.275 nan 8.240 nan 0.000 0.451 50 Q N 4.971 124.828 119.800 0.094 0.000 2.369 50 Q HA 0.278 4.616 4.340 -0.004 0.000 0.247 50 Q C 1.069 177.113 176.000 0.075 0.000 1.083 50 Q CA -0.020 55.833 55.803 0.084 0.000 0.905 50 Q CB 0.790 29.570 28.738 0.070 0.000 1.305 50 Q HN 0.752 nan 8.270 nan 0.000 0.465 51 I N 1.672 122.288 120.570 0.077 0.000 2.406 51 I HA -0.233 3.935 4.170 -0.004 0.000 0.249 51 I C 0.559 176.709 176.117 0.054 0.000 1.122 51 I CA 0.960 62.295 61.300 0.059 0.000 1.431 51 I CB 0.123 38.154 38.000 0.051 0.000 1.087 51 I HN 0.575 nan 8.210 nan 0.000 0.424 52 N N -2.373 116.368 118.700 0.068 0.000 3.441 52 N HA -0.009 4.728 4.740 -0.004 0.000 0.313 52 N C 0.556 176.118 175.510 0.087 0.000 1.526 52 N CA -0.022 53.069 53.050 0.069 0.000 0.871 52 N CB 0.179 38.704 38.487 0.063 0.000 1.779 52 N HN -0.162 nan 8.380 nan 0.000 0.529 53 S N -1.514 114.238 115.700 0.086 0.000 2.402 53 S HA -0.189 4.279 4.470 -0.004 0.000 0.233 53 S C 0.358 175.024 174.600 0.110 0.000 1.030 53 S CA 1.787 60.039 58.200 0.086 0.000 1.003 53 S CB -0.554 62.691 63.200 0.075 0.000 0.813 53 S HN 0.577 nan 8.310 nan 0.000 0.477 54 D N 0.148 120.647 120.400 0.165 0.000 2.525 54 D HA 0.279 4.917 4.640 -0.004 0.000 0.248 54 D C 0.212 176.682 176.300 0.284 0.000 1.000 54 D CA -0.107 54.033 54.000 0.233 0.000 0.923 54 D CB -0.264 40.750 40.800 0.358 0.000 1.101 54 D HN 0.327 nan 8.370 nan 0.000 0.493 55 L N 1.738 123.102 121.223 0.235 0.000 2.331 55 L HA 0.277 4.614 4.340 -0.004 0.000 0.278 55 L C -0.533 176.421 176.870 0.140 0.000 1.106 55 L CA 0.614 55.551 54.840 0.162 0.000 0.824 55 L CB 1.115 43.184 42.059 0.017 0.000 1.142 55 L HN -0.205 nan 8.230 nan 0.000 0.443 56 T N 4.046 118.701 114.554 0.169 0.000 2.881 56 T HA 0.658 5.006 4.350 -0.004 0.000 0.290 56 T C -0.034 174.804 174.700 0.231 0.000 1.000 56 T CA -0.459 61.749 62.100 0.180 0.000 0.978 56 T CB 1.492 70.469 68.868 0.181 0.000 0.997 56 T HN 0.810 nan 8.240 nan 0.000 0.443 57 G N 1.878 110.796 108.800 0.197 0.000 2.389 57 G HA2 0.683 4.641 3.960 -0.004 0.000 0.317 57 G HA3 0.683 4.641 3.960 -0.004 0.000 0.317 57 G C -1.286 173.787 174.900 0.288 0.000 1.137 57 G CA -0.700 44.510 45.100 0.184 0.000 0.870 57 G HN 0.756 nan 8.290 nan 0.000 0.496 58 Y N -1.008 119.369 120.300 0.128 0.000 2.571 58 Y HA 0.803 5.351 4.550 -0.004 0.000 0.341 58 Y C -0.070 175.919 175.900 0.149 0.000 1.076 58 Y CA -1.379 56.806 58.100 0.142 0.000 1.029 58 Y CB 1.609 40.163 38.460 0.156 0.000 1.308 58 Y HN 0.860 nan 8.280 nan 0.000 0.461 59 G N 1.394 110.341 108.800 0.245 0.000 2.706 59 G HA2 0.543 4.501 3.960 -0.004 0.000 0.297 59 G HA3 0.543 4.501 3.960 -0.004 0.000 0.297 59 G C -2.453 172.467 174.900 0.033 0.000 1.403 59 G CA -0.953 44.211 45.100 0.106 0.000 0.954 59 G HN 0.871 nan 8.290 nan 0.000 0.500 60 Q N -0.088 119.480 119.800 -0.387 0.000 2.353 60 Q HA 0.550 4.888 4.340 -0.004 0.000 0.275 60 Q C -2.344 173.264 176.000 -0.652 0.000 1.029 60 Q CA -0.952 54.529 55.803 -0.537 0.000 0.848 60 Q CB 2.929 31.346 28.738 -0.536 0.000 1.390 60 Q HN 0.665 nan 8.270 nan 0.000 0.401 61 W N 3.035 123.763 121.300 -0.955 0.000 3.274 61 W HA 0.569 5.227 4.660 -0.004 0.000 0.327 61 W C -1.947 174.279 176.519 -0.488 0.000 1.172 61 W CA -0.254 56.645 57.345 -0.744 0.000 1.217 61 W CB 1.615 30.503 29.460 -0.954 0.000 1.376 61 W HN 0.704 nan 8.180 nan 0.000 0.507 62 E N 4.563 124.108 120.200 -1.092 0.000 2.308 62 E HA 0.356 4.704 4.350 -0.004 0.000 0.275 62 E C -2.308 173.636 176.600 -1.094 0.000 0.890 62 E CA -0.798 55.013 56.400 -0.983 0.000 0.754 62 E CB 2.318 31.801 29.700 -0.362 0.000 1.207 62 E HN 0.502 nan 8.360 nan 0.000 0.426 63 Y N 2.520 122.130 120.300 -1.149 0.000 2.536 63 Y HA 0.425 4.973 4.550 -0.004 0.000 0.347 63 Y C -1.130 174.417 175.900 -0.588 0.000 1.000 63 Y CA -0.868 56.709 58.100 -0.871 0.000 1.051 63 Y CB 1.944 39.828 38.460 -0.960 0.000 1.259 63 Y HN 0.619 nan 8.280 nan 0.000 0.468 64 N N 3.523 121.697 118.700 -0.877 0.000 2.479 64 N HA 0.405 5.142 4.740 -0.004 0.000 0.261 64 N C -2.133 173.084 175.510 -0.489 0.000 0.979 64 N CA -0.339 52.423 53.050 -0.480 0.000 0.930 64 N CB 0.523 38.760 38.487 -0.417 0.000 1.172 64 N HN 0.360 nan 8.380 nan 0.000 0.499 65 F N 1.706 121.728 119.950 0.120 0.000 2.415 65 F HA 0.369 4.894 4.527 -0.003 0.000 0.348 65 F C 0.614 176.484 175.800 0.116 0.000 1.119 65 F CA -0.818 57.279 58.000 0.162 0.000 1.069 65 F CB 1.364 40.481 39.000 0.194 0.000 1.124 65 F HN 0.227 nan 8.300 nan 0.000 0.472 66 Q N 1.617 121.555 119.800 0.230 0.000 2.299 66 Q HA 0.291 4.628 4.340 -0.004 0.000 0.246 66 Q C 0.908 176.990 176.000 0.137 0.000 0.935 66 Q CA 0.027 55.924 55.803 0.157 0.000 0.887 66 Q CB 1.664 30.437 28.738 0.058 0.000 1.223 66 Q HN 0.981 nan 8.270 nan 0.000 0.439 67 G N 1.423 110.283 108.800 0.099 0.000 3.044 67 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.223 67 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.223 67 G C 0.602 175.509 174.900 0.011 0.000 1.123 67 G CA -0.132 44.997 45.100 0.048 0.000 0.765 67 G HN 0.600 nan 8.290 nan 0.000 0.546 68 N N 0.687 119.385 118.700 -0.004 0.000 2.314 68 N HA 0.062 4.800 4.740 -0.004 0.000 0.200 68 N C -0.233 175.257 175.510 -0.033 0.000 1.135 68 N CA -0.433 52.592 53.050 -0.041 0.000 0.835 68 N CB -0.107 38.326 38.487 -0.090 0.000 0.989 68 N HN 0.012 nan 8.380 nan 0.000 0.478 69 N N 0.198 118.892 118.700 -0.009 0.000 2.466 69 N HA 0.191 4.929 4.740 -0.004 0.000 0.294 69 N C -0.132 175.377 175.510 -0.001 0.000 1.129 69 N CA -0.496 52.551 53.050 -0.005 0.000 0.931 69 N CB 1.599 40.092 38.487 0.009 0.000 1.193 69 N HN 0.275 nan 8.380 nan 0.000 0.500 70 S N -0.503 115.195 115.700 -0.003 0.000 2.645 70 S HA 0.176 4.644 4.470 -0.004 0.000 0.266 70 S C 0.667 175.270 174.600 0.004 0.000 1.258 70 S CA -0.360 57.839 58.200 -0.002 0.000 0.990 70 S CB 0.898 64.095 63.200 -0.005 0.000 0.967 70 S HN 0.526 nan 8.310 nan 0.000 0.556 71 E N 0.552 120.753 120.200 0.003 0.000 2.511 71 E HA 0.123 4.471 4.350 -0.004 0.000 0.196 71 E C 1.218 177.821 176.600 0.005 0.000 1.066 71 E CA 0.170 56.573 56.400 0.005 0.000 0.871 71 E CB -0.265 29.435 29.700 0.001 0.000 0.863 71 E HN 0.755 nan 8.360 nan 0.000 0.520 72 G N 0.420 109.222 108.800 0.003 0.000 2.514 72 G HA2 0.163 4.121 3.960 -0.004 0.000 0.245 72 G HA3 0.163 4.121 3.960 -0.004 0.000 0.245 72 G C 1.014 175.917 174.900 0.004 0.000 1.488 72 G CA 0.183 45.284 45.100 0.002 0.000 1.063 72 G HN 0.182 nan 8.290 nan 0.000 0.557 73 A N -0.357 122.465 122.820 0.002 0.000 2.131 73 A HA -0.042 4.276 4.320 -0.004 0.000 0.220 73 A C 1.804 179.390 177.584 0.003 0.000 1.158 73 A CA 2.166 54.205 52.037 0.002 0.000 0.665 73 A CB -0.371 18.629 19.000 -0.001 0.000 0.795 73 A HN 0.674 nan 8.150 nan 0.000 0.460 74 D N -1.094 119.307 120.400 0.002 0.000 2.369 74 D HA 0.288 4.926 4.640 -0.004 0.000 0.211 74 D C 1.442 177.747 176.300 0.007 0.000 1.077 74 D CA 0.672 54.672 54.000 -0.000 0.000 0.842 74 D CB -0.121 40.675 40.800 -0.008 0.000 0.947 74 D HN 0.273 nan 8.370 nan 0.000 0.509 75 A N 0.850 123.679 122.820 0.016 0.000 2.093 75 A HA -0.224 4.094 4.320 -0.004 0.000 0.222 75 A C 2.074 179.687 177.584 0.049 0.000 1.162 75 A CA 1.355 53.411 52.037 0.030 0.000 0.655 75 A CB -0.276 18.744 19.000 0.034 0.000 0.805 75 A HN 0.186 nan 8.150 nan 0.000 0.461 76 Q N -0.552 119.273 119.800 0.042 0.000 2.319 76 Q HA 0.055 4.393 4.340 -0.004 0.000 0.209 76 Q C -0.051 175.963 176.000 0.024 0.000 0.884 76 Q CA 0.264 56.100 55.803 0.055 0.000 0.938 76 Q CB -0.234 28.537 28.738 0.054 0.000 1.098 76 Q HN 0.565 nan 8.270 nan 0.000 0.517 77 T N 1.051 115.607 114.554 0.003 0.000 2.822 77 T HA 0.212 4.560 4.350 -0.004 0.000 0.288 77 T C 1.222 175.898 174.700 -0.040 0.000 0.991 77 T CA 1.146 63.232 62.100 -0.024 0.000 1.176 77 T CB 0.360 69.210 68.868 -0.030 0.000 0.951 77 T HN 0.571 nan 8.240 nan 0.000 0.526 78 G N 3.521 112.278 108.800 -0.070 0.000 2.199 78 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.254 78 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.254 78 G C 0.137 174.946 174.900 -0.153 0.000 0.982 78 G CA -0.454 44.580 45.100 -0.111 0.000 0.632 78 G HN 0.669 nan 8.290 nan 0.000 0.529 79 N N 1.772 120.402 118.700 -0.118 0.000 2.513 79 N HA 0.543 5.280 4.740 -0.004 0.000 0.268 79 N C 0.302 175.601 175.510 -0.353 0.000 1.180 79 N CA 0.750 53.674 53.050 -0.209 0.000 0.948 79 N CB 0.862 39.360 38.487 0.020 0.000 1.083 79 N HN 0.853 nan 8.380 nan 0.000 0.455 80 K N -1.289 118.629 120.400 -0.802 0.000 2.660 80 K HA 0.307 4.625 4.320 -0.004 0.000 0.285 80 K C -1.481 174.444 176.600 -1.125 0.000 0.997 80 K CA -0.829 55.041 56.287 -0.695 0.000 0.861 80 K CB 0.307 32.560 32.500 -0.410 0.000 1.469 80 K HN 0.202 nan 8.250 nan 0.000 0.395 81 T N 1.930 116.183 114.554 -0.501 0.000 2.780 81 T HA 0.242 4.590 4.350 -0.004 0.000 0.294 81 T C 0.930 175.439 174.700 -0.319 0.000 0.949 81 T CA -0.443 61.486 62.100 -0.285 0.000 1.074 81 T CB 1.121 70.045 68.868 0.093 0.000 0.910 81 T HN 0.486 nan 8.240 nan 0.000 0.501 82 R N 1.794 122.068 120.500 -0.377 0.000 2.090 82 R HA 0.309 4.647 4.340 -0.004 0.000 0.219 82 R C 0.090 176.231 176.300 -0.265 0.000 1.100 82 R CA 0.711 56.618 56.100 -0.323 0.000 0.991 82 R CB 0.173 30.287 30.300 -0.310 0.000 0.893 82 R HN 0.481 nan 8.270 nan 0.000 0.443 83 L N -1.086 119.999 121.223 -0.230 0.000 2.434 83 L HA 0.697 5.035 4.340 -0.004 0.000 0.260 83 L C -1.449 175.374 176.870 -0.079 0.000 0.983 83 L CA -1.134 53.647 54.840 -0.099 0.000 0.820 83 L CB 2.471 44.534 42.059 0.007 0.000 1.361 83 L HN -0.094 nan 8.230 nan 0.000 0.410 84 A N 2.694 125.529 122.820 0.025 0.000 2.513 84 A HA 0.780 5.097 4.320 -0.004 0.000 0.285 84 A C -1.310 176.303 177.584 0.048 0.000 1.047 84 A CA -0.378 51.660 52.037 0.001 0.000 0.864 84 A CB 0.674 19.758 19.000 0.140 0.000 1.373 84 A HN 0.671 nan 8.150 nan 0.000 0.403 85 F N -0.264 119.680 119.950 -0.010 0.000 2.741 85 F HA 0.950 5.475 4.527 -0.003 0.000 0.313 85 F C -0.321 175.461 175.800 -0.031 0.000 1.153 85 F CA -0.788 57.182 58.000 -0.049 0.000 0.931 85 F CB 1.070 40.025 39.000 -0.075 0.000 1.335 85 F HN 1.091 nan 8.300 nan 0.000 0.460 86 A N 0.239 123.165 122.820 0.176 0.000 2.498 86 A HA 1.014 5.332 4.320 -0.004 0.000 0.298 86 A C -0.622 176.838 177.584 -0.208 0.000 1.075 86 A CA -0.372 51.655 52.037 -0.017 0.000 0.714 86 A CB 1.459 20.452 19.000 -0.012 0.000 1.299 86 A HN 1.990 nan 8.150 nan 0.000 0.407 87 G N -0.745 107.656 108.800 -0.666 0.000 2.645 87 G HA2 0.622 4.579 3.960 -0.004 0.000 0.292 87 G HA3 0.622 4.579 3.960 -0.004 0.000 0.292 87 G C -1.940 172.590 174.900 -0.617 0.000 1.415 87 G CA -0.570 44.019 45.100 -0.851 0.000 0.785 87 G HN 0.807 nan 8.290 nan 0.000 0.483 88 L N -0.308 120.887 121.223 -0.047 0.000 2.393 88 L HA 0.719 5.057 4.340 -0.004 0.000 0.260 88 L C -0.408 176.722 176.870 0.433 0.000 1.002 88 L CA -0.800 54.176 54.840 0.227 0.000 0.818 88 L CB 2.857 45.022 42.059 0.176 0.000 1.369 88 L HN 0.539 nan 8.230 nan 0.000 0.412 89 K N 1.339 121.961 120.400 0.370 0.000 2.507 89 K HA 0.405 4.723 4.320 -0.004 0.000 0.252 89 K C -2.007 174.781 176.600 0.313 0.000 0.943 89 K CA -0.625 55.848 56.287 0.311 0.000 0.808 89 K CB 1.444 34.079 32.500 0.225 0.000 1.142 89 K HN 0.404 nan 8.250 nan 0.000 0.426 90 Y N 2.969 123.350 120.300 0.134 0.000 2.334 90 Y HA 0.431 4.979 4.550 -0.004 0.000 0.336 90 Y C -0.331 175.621 175.900 0.086 0.000 0.960 90 Y CA -1.604 56.562 58.100 0.110 0.000 1.164 90 Y CB 1.055 39.587 38.460 0.119 0.000 1.155 90 Y HN 0.760 nan 8.280 nan 0.000 0.478 91 A N 5.227 128.107 122.820 0.100 0.000 2.592 91 A HA 0.017 4.335 4.320 -0.004 0.000 0.250 91 A C 0.953 178.476 177.584 -0.102 0.000 1.017 91 A CA 1.383 53.407 52.037 -0.022 0.000 0.794 91 A CB -0.426 18.561 19.000 -0.022 0.000 0.917 91 A HN 0.948 nan 8.150 nan 0.000 0.515 92 D N 0.162 120.531 120.400 -0.050 0.000 2.880 92 D HA -0.205 4.433 4.640 -0.004 0.000 0.198 92 D C 0.968 177.262 176.300 -0.011 0.000 1.059 92 D CA 1.672 55.647 54.000 -0.041 0.000 1.019 92 D CB -1.381 39.419 40.800 -0.001 0.000 1.112 92 D HN 0.484 nan 8.370 nan 0.000 0.424 93 V N -0.557 119.369 119.914 0.021 0.000 2.878 93 V HA 0.394 4.512 4.120 -0.004 0.000 0.250 93 V C 1.630 177.788 176.094 0.105 0.000 1.075 93 V CA 1.607 64.014 62.300 0.179 0.000 1.096 93 V CB 0.363 32.319 31.823 0.222 0.000 0.724 93 V HN 0.634 nan 8.190 nan 0.000 0.467 94 G N 0.398 109.205 108.800 0.013 0.000 2.280 94 G HA2 0.186 4.144 3.960 -0.004 0.000 0.277 94 G HA3 0.186 4.144 3.960 -0.004 0.000 0.277 94 G C -0.487 174.450 174.900 0.062 0.000 1.288 94 G CA -0.091 44.941 45.100 -0.113 0.000 1.075 94 G HN 1.150 nan 8.290 nan 0.000 0.480 95 S N -1.334 114.381 115.700 0.025 0.000 2.566 95 S HA 0.662 5.130 4.470 -0.004 0.000 0.273 95 S C -1.386 173.428 174.600 0.357 0.000 1.157 95 S CA -0.443 57.889 58.200 0.221 0.000 0.938 95 S CB 1.869 65.145 63.200 0.128 0.000 1.087 95 S HN 1.937 nan 8.310 nan 0.000 0.474 96 F N 3.109 123.228 119.950 0.283 0.000 2.444 96 F HA 0.691 5.215 4.527 -0.004 0.000 0.342 96 F C -1.022 174.894 175.800 0.194 0.000 1.121 96 F CA -0.784 57.366 58.000 0.249 0.000 0.997 96 F CB 1.369 40.503 39.000 0.223 0.000 1.130 96 F HN 0.838 nan 8.300 nan 0.000 0.454 97 D N 4.220 124.303 120.400 -0.528 0.000 2.879 97 D HA 0.340 4.978 4.640 -0.004 0.000 0.236 97 D C -1.903 174.072 176.300 -0.542 0.000 1.171 97 D CA -0.525 53.184 54.000 -0.484 0.000 0.868 97 D CB 1.584 42.293 40.800 -0.152 0.000 1.598 97 D HN 0.409 nan 8.370 nan 0.000 0.497 98 Y N 1.536 121.552 120.300 -0.473 0.000 2.485 98 Y HA 0.740 5.288 4.550 -0.004 0.000 0.345 98 Y C 0.396 176.285 175.900 -0.018 0.000 0.998 98 Y CA 0.468 58.425 58.100 -0.239 0.000 1.059 98 Y CB 1.918 40.276 38.460 -0.170 0.000 1.234 98 Y HN 0.947 nan 8.280 nan 0.000 0.461 99 G N 3.937 112.187 108.800 -0.916 0.000 2.302 99 G HA2 0.003 3.961 3.960 -0.004 0.000 0.264 99 G HA3 0.003 3.961 3.960 -0.004 0.000 0.264 99 G C -1.628 173.050 174.900 -0.371 0.000 1.335 99 G CA -1.037 43.711 45.100 -0.587 0.000 0.982 99 G HN 0.790 nan 8.290 nan 0.000 0.473 100 R N 0.951 121.363 120.500 -0.147 0.000 2.296 100 R HA 0.528 4.866 4.340 -0.004 0.000 0.323 100 R C -0.374 175.918 176.300 -0.013 0.000 1.067 100 R CA -0.095 55.942 56.100 -0.105 0.000 0.946 100 R CB 0.121 30.367 30.300 -0.089 0.000 0.991 100 R HN 0.597 nan 8.270 nan 0.000 0.448 101 N N 2.587 121.214 118.700 -0.121 0.000 3.204 101 N HA 0.203 4.940 4.740 -0.004 0.000 0.285 101 N C -1.693 173.693 175.510 -0.207 0.000 1.536 101 N CA -0.716 52.248 53.050 -0.142 0.000 0.832 101 N CB 0.652 38.958 38.487 -0.301 0.000 1.645 101 N HN 0.334 nan 8.380 nan 0.000 0.586 102 Y N 0.404 120.618 120.300 -0.142 0.000 2.359 102 Y HA 0.367 4.915 4.550 -0.004 0.000 0.330 102 Y C 1.539 177.432 175.900 -0.011 0.000 1.143 102 Y CA 0.247 58.269 58.100 -0.130 0.000 1.318 102 Y CB 0.529 38.873 38.460 -0.193 0.000 1.234 102 Y HN 0.449 nan 8.280 nan 0.000 0.522 103 G N 1.319 110.237 108.800 0.196 0.000 2.483 103 G HA2 0.280 4.238 3.960 -0.004 0.000 0.248 103 G HA3 0.280 4.238 3.960 -0.004 0.000 0.248 103 G C 0.938 176.041 174.900 0.338 0.000 1.248 103 G CA -0.252 45.013 45.100 0.274 0.000 0.838 103 G HN 0.756 nan 8.290 nan 0.000 0.566 104 V N 1.236 121.349 119.914 0.332 0.000 2.392 104 V HA -0.188 3.930 4.120 -0.004 0.000 0.249 104 V C 2.642 178.852 176.094 0.192 0.000 1.059 104 V CA 1.756 64.188 62.300 0.219 0.000 1.051 104 V CB -1.082 30.828 31.823 0.145 0.000 0.658 104 V HN 0.416 nan 8.190 nan 0.000 0.455 105 V N -0.667 119.378 119.914 0.217 0.000 3.078 105 V HA -0.201 3.917 4.120 -0.004 0.000 0.265 105 V C 2.267 178.451 176.094 0.151 0.000 1.122 105 V CA 1.918 64.313 62.300 0.159 0.000 1.141 105 V CB -1.386 30.531 31.823 0.157 0.000 0.735 105 V HN 0.661 nan 8.190 nan 0.000 0.498 106 Y N 1.435 121.805 120.300 0.117 0.000 2.293 106 Y HA -0.203 4.344 4.550 -0.004 0.000 0.291 106 Y C 2.254 178.160 175.900 0.010 0.000 1.137 106 Y CA 1.596 59.745 58.100 0.081 0.000 1.202 106 Y CB -0.143 38.410 38.460 0.154 0.000 0.990 106 Y HN 0.317 nan 8.280 nan 0.000 0.537 107 D N 0.103 120.536 120.400 0.055 0.000 2.157 107 D HA -0.297 4.340 4.640 -0.004 0.000 0.191 107 D C 2.197 178.385 176.300 -0.187 0.000 1.004 107 D CA 1.823 55.800 54.000 -0.038 0.000 0.854 107 D CB -0.536 40.273 40.800 0.015 0.000 0.936 107 D HN 0.499 nan 8.370 nan 0.000 0.446 108 A N 0.253 122.961 122.820 -0.187 0.000 1.855 108 A HA -0.018 4.300 4.320 -0.004 0.000 0.213 108 A C 2.399 179.799 177.584 -0.307 0.000 1.195 108 A CA 0.578 52.441 52.037 -0.291 0.000 0.610 108 A CB -0.806 18.110 19.000 -0.140 0.000 0.837 108 A HN 0.209 nan 8.150 nan 0.000 0.444 109 L N -0.082 120.975 121.223 -0.277 0.000 2.349 109 L HA -0.150 4.188 4.340 -0.004 0.000 0.220 109 L C 2.608 179.240 176.870 -0.397 0.000 1.130 109 L CA 0.706 55.377 54.840 -0.282 0.000 0.791 109 L CB -0.498 41.437 42.059 -0.206 0.000 0.918 109 L HN 0.533 nan 8.230 nan 0.000 0.444 110 G N -1.304 107.120 108.800 -0.626 0.000 2.408 110 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.217 110 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.217 110 G C 1.243 176.137 174.900 -0.010 0.000 1.150 110 G CA 0.231 45.034 45.100 -0.496 0.000 0.776 110 G HN 0.214 nan 8.290 nan 0.000 0.542 111 Y N 2.039 122.272 120.300 -0.112 0.000 2.132 111 Y HA -0.203 4.345 4.550 -0.004 0.000 0.280 111 Y C 3.039 179.008 175.900 0.114 0.000 1.193 111 Y CA 1.486 59.607 58.100 0.036 0.000 1.157 111 Y CB -0.860 37.612 38.460 0.020 0.000 0.966 111 Y HN 0.339 nan 8.280 nan 0.000 0.511 112 T N -3.634 111.037 114.554 0.194 0.000 3.176 112 T HA 0.113 4.460 4.350 -0.004 0.000 0.263 112 T C 0.542 175.292 174.700 0.084 0.000 1.021 112 T CA 0.140 62.328 62.100 0.147 0.000 0.905 112 T CB 0.028 68.962 68.868 0.110 0.000 1.057 112 T HN -0.012 nan 8.240 nan 0.000 0.558 113 D N 1.047 121.475 120.400 0.047 0.000 2.706 113 D HA 0.234 4.872 4.640 -0.004 0.000 0.236 113 D C 0.901 177.200 176.300 -0.001 0.000 1.231 113 D CA -0.267 53.756 54.000 0.038 0.000 0.828 113 D CB 0.094 40.929 40.800 0.057 0.000 1.015 113 D HN 0.192 nan 8.370 nan 0.000 0.484 114 M N -0.048 119.537 119.600 -0.026 0.000 2.495 114 M HA 0.171 4.649 4.480 -0.004 0.000 0.237 114 M C 0.553 176.807 176.300 -0.077 0.000 1.131 114 M CA -0.013 55.216 55.300 -0.118 0.000 1.032 114 M CB -0.351 32.075 32.600 -0.291 0.000 1.513 114 M HN 0.047 nan 8.290 nan 0.000 0.488 115 L N 0.919 122.129 121.223 -0.022 0.000 2.464 115 L HA 0.060 4.398 4.340 -0.004 0.000 0.264 115 L C -0.874 175.916 176.870 -0.135 0.000 1.199 115 L CA -1.259 53.567 54.840 -0.023 0.000 0.818 115 L CB -0.247 41.848 42.059 0.059 0.000 1.102 115 L HN -0.004 nan 8.230 nan 0.000 0.473 116 P HA -0.122 nan 4.420 nan 0.000 0.216 116 P C 0.811 177.615 177.300 -0.826 0.000 1.153 116 P CA 0.936 63.724 63.100 -0.521 0.000 0.844 116 P CB 0.409 31.840 31.700 -0.449 0.000 0.787 117 E N -2.387 117.447 120.200 -0.610 0.000 2.444 117 E HA 0.174 4.522 4.350 -0.004 0.000 0.203 117 E C 0.502 176.737 176.600 -0.608 0.000 0.847 117 E CA 0.241 56.224 56.400 -0.694 0.000 1.142 117 E CB -0.090 29.057 29.700 -0.922 0.000 1.125 117 E HN -0.032 nan 8.360 nan 0.000 0.521 118 F N 0.091 120.020 119.950 -0.034 0.000 2.476 118 F HA 0.746 5.271 4.527 -0.004 0.000 0.358 118 F C 1.172 176.999 175.800 0.046 0.000 1.091 118 F CA 0.010 58.025 58.000 0.024 0.000 1.131 118 F CB 0.254 39.283 39.000 0.048 0.000 1.653 118 F HN 0.140 nan 8.300 nan 0.000 0.518 119 G N -1.201 107.814 108.800 0.358 0.000 2.592 119 G HA2 0.400 4.358 3.960 -0.004 0.000 0.684 119 G HA3 0.400 4.358 3.960 -0.004 0.000 0.684 119 G C 0.237 175.243 174.900 0.176 0.000 1.291 119 G CA -0.210 45.055 45.100 0.276 0.000 0.891 119 G HN 1.771 nan 8.290 nan 0.000 0.544 120 G N -0.805 108.065 108.800 0.116 0.000 2.421 120 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.300 120 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.300 120 G C 0.634 175.529 174.900 -0.007 0.000 0.974 120 G CA 1.394 46.526 45.100 0.053 0.000 1.062 120 G HN 1.306 nan 8.290 nan 0.000 0.514 121 D N -0.928 119.468 120.400 -0.007 0.000 2.309 121 D HA 0.003 4.641 4.640 -0.004 0.000 0.212 121 D C 2.355 178.418 176.300 -0.396 0.000 0.968 121 D CA 1.673 55.612 54.000 -0.102 0.000 0.882 121 D CB 0.122 40.952 40.800 0.050 0.000 0.918 121 D HN 0.524 nan 8.370 nan 0.000 0.503 122 T N -1.593 112.798 114.554 -0.271 0.000 3.060 122 T HA 0.240 4.588 4.350 -0.004 0.000 0.249 122 T C 1.048 175.625 174.700 -0.205 0.000 1.079 122 T CA 0.009 61.949 62.100 -0.266 0.000 1.013 122 T CB -0.043 68.814 68.868 -0.017 0.000 0.975 122 T HN 0.020 nan 8.240 nan 0.000 0.518 123 A N 1.664 124.400 122.820 -0.140 0.000 3.037 123 A HA 0.469 4.787 4.320 -0.004 0.000 0.272 123 A C -0.653 176.934 177.584 0.004 0.000 1.723 123 A CA -0.588 51.500 52.037 0.085 0.000 1.413 123 A CB -1.257 17.939 19.000 0.325 0.000 1.112 123 A HN 0.624 nan 8.150 nan 0.000 0.606 124 Y N 0.725 121.077 120.300 0.087 0.000 2.425 124 Y HA 0.165 4.712 4.550 -0.004 0.000 0.331 124 Y C 1.251 177.139 175.900 -0.020 0.000 1.157 124 Y CA 0.354 58.473 58.100 0.031 0.000 1.372 124 Y CB 0.762 39.245 38.460 0.037 0.000 1.253 124 Y HN 0.466 nan 8.280 nan 0.000 0.536 125 S N 3.635 119.384 115.700 0.082 0.000 2.537 125 S HA -0.038 4.430 4.470 -0.004 0.000 0.286 125 S C 0.140 174.714 174.600 -0.044 0.000 1.299 125 S CA -0.198 57.978 58.200 -0.040 0.000 1.067 125 S CB -0.070 63.076 63.200 -0.091 0.000 0.864 125 S HN 0.810 nan 8.310 nan 0.000 0.494 126 D N 0.968 121.301 120.400 -0.112 0.000 2.945 126 D HA -0.163 4.475 4.640 -0.004 0.000 0.225 126 D C -0.495 175.682 176.300 -0.205 0.000 1.158 126 D CA 0.920 54.821 54.000 -0.166 0.000 0.805 126 D CB -0.809 39.898 40.800 -0.154 0.000 1.098 126 D HN 0.667 nan 8.370 nan 0.000 0.426 127 D N -0.768 119.562 120.400 -0.118 0.000 2.590 127 D HA 0.340 4.978 4.640 -0.004 0.000 0.280 127 D C 0.842 177.119 176.300 -0.038 0.000 1.197 127 D CA -0.463 53.483 54.000 -0.090 0.000 0.967 127 D CB -0.137 40.736 40.800 0.121 0.000 0.987 127 D HN -0.005 nan 8.370 nan 0.000 0.508 128 F N 0.079 119.906 119.950 -0.204 0.000 2.640 128 F HA -0.399 4.125 4.527 -0.004 0.000 0.227 128 F C 1.092 176.642 175.800 -0.416 0.000 1.481 128 F CA 1.267 59.012 58.000 -0.425 0.000 1.964 128 F CB -1.208 37.557 39.000 -0.391 0.000 0.564 128 F HN 0.190 nan 8.300 nan 0.000 0.224 129 F N 0.436 120.513 119.950 0.211 0.000 2.645 129 F HA 0.329 4.854 4.527 -0.004 0.000 0.300 129 F C 1.438 177.328 175.800 0.150 0.000 1.115 129 F CA 0.429 58.505 58.000 0.128 0.000 1.355 129 F CB -0.165 38.878 39.000 0.072 0.000 1.026 129 F HN 0.223 nan 8.300 nan 0.000 0.536 130 V N -3.497 116.590 119.914 0.288 0.000 3.523 130 V HA 0.644 4.761 4.120 -0.004 0.000 0.255 130 V C 0.919 177.212 176.094 0.332 0.000 1.226 130 V CA 0.686 63.168 62.300 0.302 0.000 1.092 130 V CB -0.131 31.853 31.823 0.270 0.000 0.817 130 V HN 0.112 nan 8.190 nan 0.000 0.458 131 G N -0.149 108.762 108.800 0.185 0.000 3.086 131 G HA2 0.532 4.490 3.960 -0.004 0.000 0.282 131 G HA3 0.532 4.490 3.960 -0.004 0.000 0.282 131 G C -1.085 173.706 174.900 -0.181 0.000 1.343 131 G CA -1.397 43.732 45.100 0.048 0.000 0.895 131 G HN 0.218 nan 8.290 nan 0.000 0.557 132 R N -0.391 119.838 120.500 -0.453 0.000 2.484 132 R HA 0.391 4.729 4.340 -0.004 0.000 0.293 132 R C -0.040 176.070 176.300 -0.318 0.000 1.023 132 R CA 0.091 55.832 56.100 -0.600 0.000 1.037 132 R CB 0.661 30.555 30.300 -0.678 0.000 0.951 132 R HN 0.496 nan 8.270 nan 0.000 0.418 133 V N -0.829 118.926 119.914 -0.264 0.000 3.130 133 V HA 0.802 4.920 4.120 -0.004 0.000 0.310 133 V C 0.076 176.060 176.094 -0.184 0.000 1.158 133 V CA -1.151 61.026 62.300 -0.205 0.000 1.029 133 V CB 2.004 33.712 31.823 -0.192 0.000 1.057 133 V HN 0.754 nan 8.190 nan 0.000 0.436 134 G N -0.191 108.510 108.800 -0.166 0.000 2.367 134 G HA2 0.604 4.562 3.960 -0.004 0.000 0.314 134 G HA3 0.604 4.562 3.960 -0.004 0.000 0.314 134 G C 0.757 175.578 174.900 -0.131 0.000 1.130 134 G CA -0.170 44.844 45.100 -0.144 0.000 0.864 134 G HN 2.447 nan 8.290 nan 0.000 0.486 135 G N -0.398 108.281 108.800 -0.201 0.000 2.333 135 G HA2 0.094 4.052 3.960 -0.004 0.000 0.296 135 G HA3 0.094 4.052 3.960 -0.004 0.000 0.296 135 G C 0.077 174.976 174.900 -0.002 0.000 1.059 135 G CA 0.243 45.221 45.100 -0.204 0.000 1.050 135 G HN 1.897 nan 8.290 nan 0.000 0.508 136 V N -2.018 117.823 119.914 -0.122 0.000 2.357 136 V HA 0.894 5.012 4.120 -0.004 0.000 0.284 136 V C 0.572 176.796 176.094 0.216 0.000 1.018 136 V CA -0.834 61.533 62.300 0.112 0.000 0.841 136 V CB 1.324 33.174 31.823 0.046 0.000 0.991 136 V HN 1.661 nan 8.190 nan 0.000 0.437 137 A N 3.966 127.090 122.820 0.507 0.000 2.409 137 A HA 0.720 5.038 4.320 -0.004 0.000 0.267 137 A C 0.482 178.302 177.584 0.393 0.000 1.127 137 A CA -0.105 52.225 52.037 0.489 0.000 0.795 137 A CB 0.139 19.539 19.000 0.666 0.000 1.061 137 A HN 1.015 nan 8.150 nan 0.000 0.502 138 T N 2.519 117.197 114.554 0.207 0.000 2.949 138 T HA 0.393 4.741 4.350 -0.004 0.000 0.300 138 T C -1.201 173.725 174.700 0.377 0.000 0.988 138 T CA -0.140 62.114 62.100 0.256 0.000 0.993 138 T CB 0.639 69.558 68.868 0.084 0.000 0.984 138 T HN 0.523 nan 8.240 nan 0.000 0.442 139 Y N 3.886 124.389 120.300 0.338 0.000 2.328 139 Y HA 0.651 5.198 4.550 -0.004 0.000 0.337 139 Y C -0.213 175.744 175.900 0.093 0.000 1.008 139 Y CA -1.044 57.223 58.100 0.277 0.000 1.129 139 Y CB 0.780 39.401 38.460 0.268 0.000 1.185 139 Y HN 0.509 nan 8.280 nan 0.000 0.476 140 R N 5.366 125.441 120.500 -0.708 0.000 2.575 140 R HA 0.338 4.676 4.340 -0.004 0.000 0.293 140 R C -1.374 174.321 176.300 -1.008 0.000 0.983 140 R CA -0.993 54.678 56.100 -0.716 0.000 0.887 140 R CB 1.840 31.940 30.300 -0.334 0.000 1.184 140 R HN 0.707 nan 8.270 nan 0.000 0.445 141 N N 1.085 119.087 118.700 -1.164 0.000 2.284 141 N HA 0.212 4.950 4.740 -0.004 0.000 0.300 141 N C -1.477 173.616 175.510 -0.695 0.000 1.047 141 N CA -0.188 52.200 53.050 -1.105 0.000 0.821 141 N CB 2.329 39.791 38.487 -1.708 0.000 1.337 141 N HN 0.387 nan 8.380 nan 0.000 0.482 142 S N 2.129 117.549 115.700 -0.467 0.000 2.449 142 S HA 0.321 4.788 4.470 -0.004 0.000 0.310 142 S C -0.134 174.376 174.600 -0.150 0.000 1.096 142 S CA -0.352 57.699 58.200 -0.248 0.000 1.095 142 S CB 0.041 63.132 63.200 -0.182 0.000 1.007 142 S HN 0.716 nan 8.310 nan 0.000 0.474 143 N N 2.514 121.197 118.700 -0.028 0.000 2.754 143 N HA -0.211 4.527 4.740 -0.004 0.000 0.248 143 N C -0.247 175.391 175.510 0.214 0.000 1.093 143 N CA 0.815 53.918 53.050 0.088 0.000 0.699 143 N CB -1.678 36.844 38.487 0.057 0.000 1.016 143 N HN 0.836 nan 8.380 nan 0.000 0.552 144 F N 0.243 120.240 119.950 0.077 0.000 2.547 144 F HA -0.333 4.192 4.527 -0.004 0.000 0.192 144 F C 0.108 176.095 175.800 0.310 0.000 1.038 144 F CA 1.291 59.420 58.000 0.215 0.000 0.852 144 F CB -1.575 37.621 39.000 0.326 0.000 0.753 144 F HN 0.273 nan 8.300 nan 0.000 0.840 145 F N 0.234 120.158 119.950 -0.043 0.000 3.074 145 F HA -0.204 4.321 4.527 -0.004 0.000 0.289 145 F C 1.447 177.271 175.800 0.040 0.000 0.863 145 F CA 1.274 59.250 58.000 -0.040 0.000 1.121 145 F CB -1.530 37.412 39.000 -0.096 0.000 1.169 145 F HN 0.972 nan 8.300 nan 0.000 0.570 146 G N -1.297 107.593 108.800 0.151 0.000 2.159 146 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.256 146 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.256 146 G C 0.709 175.706 174.900 0.161 0.000 0.977 146 G CA 0.226 45.400 45.100 0.124 0.000 0.652 146 G HN 0.446 nan 8.290 nan 0.000 0.531 147 L N -0.609 120.761 121.223 0.245 0.000 2.425 147 L HA 0.315 4.652 4.340 -0.004 0.000 0.215 147 L C 0.981 177.978 176.870 0.211 0.000 1.065 147 L CA 1.164 56.148 54.840 0.239 0.000 0.842 147 L CB 0.163 42.417 42.059 0.324 0.000 1.033 147 L HN 0.170 nan 8.230 nan 0.000 0.474 148 V N 0.488 120.555 119.914 0.254 0.000 2.376 148 V HA 0.287 4.404 4.120 -0.004 0.000 0.287 148 V C -0.448 175.776 176.094 0.216 0.000 1.015 148 V CA -1.238 61.197 62.300 0.225 0.000 0.834 148 V CB 1.986 33.947 31.823 0.230 0.000 1.001 148 V HN 0.065 nan 8.190 nan 0.000 0.428 149 D N 4.064 124.569 120.400 0.174 0.000 2.412 149 D HA 0.361 4.999 4.640 -0.004 0.000 0.257 149 D C 1.211 177.547 176.300 0.060 0.000 1.217 149 D CA 1.961 56.032 54.000 0.117 0.000 0.897 149 D CB 1.399 42.266 40.800 0.111 0.000 1.132 149 D HN 1.042 nan 8.370 nan 0.000 0.493 150 G N 2.497 111.273 108.800 -0.039 0.000 2.195 150 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.224 150 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.224 150 G C 0.117 174.906 174.900 -0.185 0.000 0.990 150 G CA -0.211 44.725 45.100 -0.272 0.000 0.639 150 G HN 0.474 nan 8.290 nan 0.000 0.514 151 L N 2.345 123.654 121.223 0.143 0.000 2.265 151 L HA 0.699 5.037 4.340 -0.004 0.000 0.289 151 L C -0.524 176.500 176.870 0.256 0.000 1.033 151 L CA -0.975 54.075 54.840 0.350 0.000 0.814 151 L CB 0.750 43.089 42.059 0.467 0.000 1.203 151 L HN 0.219 nan 8.230 nan 0.000 0.423 152 N N 4.983 123.814 118.700 0.219 0.000 2.240 152 N HA 0.581 5.318 4.740 -0.004 0.000 0.302 152 N C -1.201 174.451 175.510 0.236 0.000 1.106 152 N CA -0.270 52.853 53.050 0.122 0.000 0.778 152 N CB 2.356 40.845 38.487 0.003 0.000 1.431 152 N HN 0.478 nan 8.380 nan 0.000 0.479 153 F N -0.927 119.044 119.950 0.036 0.000 2.650 153 F HA 0.948 5.472 4.527 -0.004 0.000 0.320 153 F C -1.250 174.535 175.800 -0.025 0.000 1.091 153 F CA -1.148 56.880 58.000 0.047 0.000 0.962 153 F CB 1.337 40.412 39.000 0.126 0.000 1.363 153 F HN 0.509 nan 8.300 nan 0.000 0.482 154 A N 0.972 123.916 122.820 0.207 0.000 2.574 154 A HA 0.775 5.093 4.320 -0.004 0.000 0.297 154 A C -2.123 175.639 177.584 0.297 0.000 1.062 154 A CA -0.783 51.306 52.037 0.087 0.000 0.686 154 A CB 1.666 20.673 19.000 0.012 0.000 1.285 154 A HN 0.993 nan 8.150 nan 0.000 0.403 155 V N 1.542 121.660 119.914 0.339 0.000 2.638 155 V HA 0.678 4.796 4.120 -0.004 0.000 0.306 155 V C -0.338 175.962 176.094 0.342 0.000 1.052 155 V CA -0.435 62.075 62.300 0.350 0.000 0.885 155 V CB 1.660 33.734 31.823 0.418 0.000 0.999 155 V HN 0.973 nan 8.190 nan 0.000 0.424 156 Q N 2.930 122.909 119.800 0.299 0.000 2.347 156 Q HA 0.539 4.876 4.340 -0.004 0.000 0.271 156 Q C -2.277 173.966 176.000 0.404 0.000 1.064 156 Q CA -0.703 55.307 55.803 0.345 0.000 0.800 156 Q CB 2.799 31.719 28.738 0.303 0.000 1.304 156 Q HN 0.783 nan 8.270 nan 0.000 0.438 157 Y N 3.887 124.374 120.300 0.311 0.000 2.352 157 Y HA 0.500 5.048 4.550 -0.004 0.000 0.339 157 Y C -1.666 174.404 175.900 0.284 0.000 0.992 157 Y CA -1.033 57.242 58.100 0.292 0.000 1.100 157 Y CB 1.334 39.942 38.460 0.247 0.000 1.192 157 Y HN 0.613 nan 8.280 nan 0.000 0.458 158 L N 6.989 128.116 121.223 -0.160 0.000 2.276 158 L HA 0.675 5.013 4.340 -0.004 0.000 0.286 158 L C 0.110 176.863 176.870 -0.194 0.000 1.024 158 L CA -0.307 54.476 54.840 -0.096 0.000 0.826 158 L CB 0.601 42.549 42.059 -0.186 0.000 1.211 158 L HN 0.792 nan 8.230 nan 0.000 0.422 159 G N 3.698 112.567 108.800 0.116 0.000 2.491 159 G HA2 0.106 4.064 3.960 -0.004 0.000 0.242 159 G HA3 0.106 4.064 3.960 -0.004 0.000 0.242 159 G C -0.397 174.539 174.900 0.061 0.000 1.266 159 G CA -0.574 44.643 45.100 0.195 0.000 0.844 159 G HN 0.801 nan 8.290 nan 0.000 0.571 160 K N 0.873 121.314 120.400 0.068 0.000 2.448 160 K HA 0.014 4.332 4.320 -0.004 0.000 0.278 160 K C -0.507 176.103 176.600 0.016 0.000 1.009 160 K CA 0.166 56.471 56.287 0.029 0.000 0.995 160 K CB 0.089 32.617 32.500 0.047 0.000 0.917 160 K HN 0.539 nan 8.250 nan 0.000 0.481 161 N N 3.411 122.096 118.700 -0.025 0.000 2.617 161 N HA 0.090 4.828 4.740 -0.004 0.000 0.263 161 N C -1.730 173.756 175.510 -0.041 0.000 1.074 161 N CA -0.396 52.632 53.050 -0.037 0.000 0.841 161 N CB 1.442 39.884 38.487 -0.075 0.000 1.221 161 N HN 0.476 nan 8.380 nan 0.000 0.529 162 E N 2.207 122.397 120.200 -0.017 0.000 1.936 162 E HA 0.204 4.552 4.350 -0.004 0.000 0.267 162 E C -0.158 176.432 176.600 -0.017 0.000 1.076 162 E CA -0.096 56.297 56.400 -0.013 0.000 0.870 162 E CB 0.715 30.416 29.700 0.002 0.000 1.093 162 E HN 0.314 nan 8.360 nan 0.000 0.411 163 R N 1.072 121.555 120.500 -0.029 0.000 2.705 163 R HA 0.186 4.524 4.340 -0.004 0.000 0.246 163 R C 0.528 176.814 176.300 -0.023 0.000 1.142 163 R CA -0.830 55.252 56.100 -0.030 0.000 1.114 163 R CB 0.691 30.963 30.300 -0.047 0.000 1.256 163 R HN 0.319 nan 8.270 nan 0.000 0.536 164 D N 0.425 120.811 120.400 -0.024 0.000 2.310 164 D HA -0.041 4.597 4.640 -0.004 0.000 0.212 164 D C -0.020 176.266 176.300 -0.023 0.000 0.965 164 D CA 1.299 55.287 54.000 -0.020 0.000 0.879 164 D CB 0.236 41.023 40.800 -0.021 0.000 0.921 164 D HN 0.389 nan 8.370 nan 0.000 0.510 165 T N -0.799 113.738 114.554 -0.029 0.000 2.940 165 T HA 0.552 4.900 4.350 -0.004 0.000 0.288 165 T C 1.231 175.922 174.700 -0.014 0.000 1.033 165 T CA -0.426 61.656 62.100 -0.031 0.000 1.033 165 T CB 2.241 71.080 68.868 -0.047 0.000 1.079 165 T HN -0.128 nan 8.240 nan 0.000 0.496 166 A N 1.599 124.416 122.820 -0.005 0.000 1.877 166 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 166 A C 2.253 179.892 177.584 0.092 0.000 1.186 166 A CA 1.786 53.854 52.037 0.052 0.000 0.620 166 A CB -0.634 18.383 19.000 0.028 0.000 0.822 166 A HN 0.746 nan 8.150 nan 0.000 0.443 167 R N -0.133 120.361 120.500 -0.010 0.000 2.081 167 R HA -0.061 4.277 4.340 -0.004 0.000 0.235 167 R C 1.449 177.742 176.300 -0.011 0.000 1.131 167 R CA 1.615 57.704 56.100 -0.019 0.000 0.960 167 R CB -0.227 29.999 30.300 -0.123 0.000 0.856 167 R HN 0.341 nan 8.270 nan 0.000 0.436 168 R N 0.306 120.771 120.500 -0.059 0.000 2.426 168 R HA 0.290 4.628 4.340 -0.004 0.000 0.263 168 R C -0.145 176.077 176.300 -0.131 0.000 0.961 168 R CA 0.022 56.060 56.100 -0.103 0.000 1.086 168 R CB 0.381 30.626 30.300 -0.090 0.000 1.186 168 R HN 0.073 nan 8.270 nan 0.000 0.537 169 S N 1.808 117.436 115.700 -0.121 0.000 2.722 169 S HA 0.499 4.967 4.470 -0.004 0.000 0.292 169 S C -0.012 174.419 174.600 -0.282 0.000 1.135 169 S CA -0.690 57.427 58.200 -0.138 0.000 1.003 169 S CB 1.580 64.748 63.200 -0.054 0.000 1.067 169 S HN 0.443 nan 8.310 nan 0.000 0.546 170 N N -0.446 118.119 118.700 -0.226 0.000 3.043 170 N HA 0.300 5.038 4.740 -0.004 0.000 0.243 170 N C -0.403 175.087 175.510 -0.032 0.000 1.347 170 N CA -0.921 51.986 53.050 -0.237 0.000 0.896 170 N CB 0.906 39.083 38.487 -0.517 0.000 1.501 170 N HN 0.622 nan 8.380 nan 0.000 0.504 171 G N -0.159 108.699 108.800 0.096 0.000 2.574 171 G HA2 0.285 4.243 3.960 -0.004 0.000 0.248 171 G HA3 0.285 4.243 3.960 -0.004 0.000 0.248 171 G C -0.605 174.308 174.900 0.022 0.000 1.422 171 G CA -0.255 44.880 45.100 0.058 0.000 1.051 171 G HN 0.622 nan 8.290 nan 0.000 0.560 172 D N -0.485 119.919 120.400 0.006 0.000 2.283 172 D HA 0.572 5.209 4.640 -0.004 0.000 0.248 172 D C 0.421 176.672 176.300 -0.082 0.000 1.072 172 D CA 0.576 54.537 54.000 -0.066 0.000 0.929 172 D CB 1.531 42.324 40.800 -0.012 0.000 1.182 172 D HN 0.637 nan 8.370 nan 0.000 0.433 173 G N -0.823 107.856 108.800 -0.201 0.000 2.523 173 G HA2 0.501 4.459 3.960 -0.004 0.000 0.291 173 G HA3 0.501 4.459 3.960 -0.004 0.000 0.291 173 G C -1.650 173.272 174.900 0.036 0.000 1.450 173 G CA -0.473 44.636 45.100 0.014 0.000 0.790 173 G HN 0.335 nan 8.290 nan 0.000 0.496 174 V N -0.833 119.193 119.914 0.186 0.000 3.078 174 V HA 1.022 5.140 4.120 -0.004 0.000 0.311 174 V C 0.537 176.520 176.094 -0.185 0.000 1.138 174 V CA 0.133 62.506 62.300 0.121 0.000 1.007 174 V CB 1.894 33.803 31.823 0.143 0.000 1.045 174 V HN 1.790 nan 8.190 nan 0.000 0.432 175 G N -0.007 108.670 108.800 -0.205 0.000 2.623 175 G HA2 0.803 4.761 3.960 -0.004 0.000 0.290 175 G HA3 0.803 4.761 3.960 -0.004 0.000 0.290 175 G C -0.798 174.065 174.900 -0.062 0.000 1.437 175 G CA 0.064 44.916 45.100 -0.414 0.000 0.798 175 G HN 1.236 nan 8.290 nan 0.000 0.488 176 G N -1.192 107.605 108.800 -0.005 0.000 2.645 176 G HA2 0.907 4.864 3.960 -0.004 0.000 0.292 176 G HA3 0.907 4.864 3.960 -0.004 0.000 0.292 176 G C -0.778 174.193 174.900 0.119 0.000 1.415 176 G CA 0.418 45.586 45.100 0.113 0.000 0.785 176 G HN 1.903 nan 8.290 nan 0.000 0.483 177 S N -1.316 114.480 115.700 0.159 0.000 2.537 177 S HA 0.786 5.254 4.470 -0.004 0.000 0.271 177 S C -1.282 173.426 174.600 0.180 0.000 1.148 177 S CA -0.761 57.522 58.200 0.138 0.000 0.868 177 S CB 1.667 64.930 63.200 0.104 0.000 1.115 177 S HN 0.785 nan 8.310 nan 0.000 0.461 178 I N 1.937 122.594 120.570 0.146 0.000 2.686 178 I HA 0.667 4.834 4.170 -0.004 0.000 0.295 178 I C -0.759 175.443 176.117 0.141 0.000 1.114 178 I CA -0.639 60.768 61.300 0.177 0.000 1.038 178 I CB 2.583 40.672 38.000 0.148 0.000 1.238 178 I HN 0.955 nan 8.210 nan 0.000 0.420 179 S N 4.289 120.096 115.700 0.177 0.000 2.536 179 S HA 0.634 5.102 4.470 -0.004 0.000 0.271 179 S C -1.468 173.286 174.600 0.256 0.000 1.134 179 S CA -0.833 57.470 58.200 0.172 0.000 0.897 179 S CB 1.962 65.230 63.200 0.114 0.000 1.094 179 S HN 0.589 nan 8.310 nan 0.000 0.473 180 Y N 0.685 121.063 120.300 0.130 0.000 2.406 180 Y HA 0.563 5.111 4.550 -0.004 0.000 0.340 180 Y C -0.969 175.033 175.900 0.170 0.000 0.975 180 Y CA -0.418 57.764 58.100 0.137 0.000 1.056 180 Y CB 1.776 40.303 38.460 0.112 0.000 1.210 180 Y HN 0.860 nan 8.280 nan 0.000 0.448 181 E N 5.222 125.144 120.200 -0.463 0.000 2.191 181 E HA 0.213 4.561 4.350 -0.004 0.000 0.263 181 E C -2.083 174.323 176.600 -0.322 0.000 0.881 181 E CA -0.838 55.424 56.400 -0.230 0.000 0.757 181 E CB 2.137 31.760 29.700 -0.129 0.000 1.147 181 E HN 0.493 nan 8.360 nan 0.000 0.414 182 Y N 2.245 122.474 120.300 -0.118 0.000 2.338 182 Y HA 0.156 4.703 4.550 -0.004 0.000 0.333 182 Y C -0.139 175.832 175.900 0.118 0.000 0.968 182 Y CA -1.134 56.972 58.100 0.010 0.000 1.123 182 Y CB 1.128 39.708 38.460 0.200 0.000 1.165 182 Y HN 0.670 nan 8.280 nan 0.000 0.452 183 E N 4.820 124.758 120.200 -0.436 0.000 2.173 183 E HA -0.282 4.065 4.350 -0.004 0.000 0.160 183 E C 1.029 177.618 176.600 -0.019 0.000 1.581 183 E CA 1.374 57.580 56.400 -0.323 0.000 0.618 183 E CB -1.044 28.333 29.700 -0.539 0.000 1.049 183 E HN 1.261 nan 8.360 nan 0.000 0.311 184 G N 1.491 110.239 108.800 -0.088 0.000 2.454 184 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.225 184 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.225 184 G C 0.144 174.911 174.900 -0.223 0.000 1.138 184 G CA 0.060 45.020 45.100 -0.233 0.000 0.667 184 G HN 0.386 nan 8.290 nan 0.000 0.512 185 F N 2.109 122.082 119.950 0.039 0.000 2.418 185 F HA 0.537 5.062 4.527 -0.004 0.000 0.341 185 F C 1.157 176.987 175.800 0.050 0.000 1.120 185 F CA 0.801 58.860 58.000 0.097 0.000 1.232 185 F CB 1.618 40.725 39.000 0.179 0.000 1.175 185 F HN 0.392 nan 8.300 nan 0.000 0.569 186 G N 2.907 111.837 108.800 0.217 0.000 2.687 186 G HA2 0.635 4.593 3.960 -0.004 0.000 0.301 186 G HA3 0.635 4.593 3.960 -0.004 0.000 0.301 186 G C -2.162 172.989 174.900 0.417 0.000 1.416 186 G CA -0.480 44.764 45.100 0.241 0.000 1.005 186 G HN 0.475 nan 8.290 nan 0.000 0.509 187 I N 1.942 122.750 120.570 0.397 0.000 2.582 187 I HA 0.726 4.894 4.170 -0.004 0.000 0.292 187 I C -0.506 175.730 176.117 0.197 0.000 1.066 187 I CA -0.880 60.610 61.300 0.316 0.000 1.053 187 I CB 2.300 40.456 38.000 0.260 0.000 1.241 187 I HN 0.600 nan 8.210 nan 0.000 0.421 188 V N 3.543 123.476 119.914 0.033 0.000 2.932 188 V HA 1.050 5.167 4.120 -0.004 0.000 0.307 188 V C -0.493 175.580 176.094 -0.035 0.000 1.147 188 V CA -0.389 61.867 62.300 -0.073 0.000 0.951 188 V CB 1.192 32.806 31.823 -0.347 0.000 1.031 188 V HN 0.937 nan 8.190 nan 0.000 0.426 189 G N 1.219 110.032 108.800 0.023 0.000 2.620 189 G HA2 1.017 4.975 3.960 -0.004 0.000 0.301 189 G HA3 1.017 4.975 3.960 -0.004 0.000 0.301 189 G C -0.869 174.084 174.900 0.089 0.000 1.347 189 G CA -0.382 44.762 45.100 0.074 0.000 0.971 189 G HN 1.887 nan 8.290 nan 0.000 0.488 190 A N 0.564 123.473 122.820 0.148 0.000 2.566 190 A HA 0.784 5.102 4.320 -0.004 0.000 0.297 190 A C -2.051 175.687 177.584 0.256 0.000 1.059 190 A CA -0.609 51.521 52.037 0.155 0.000 0.691 190 A CB 1.575 20.633 19.000 0.096 0.000 1.282 190 A HN 1.622 nan 8.150 nan 0.000 0.401 191 Y N 0.556 120.877 120.300 0.035 0.000 2.534 191 Y HA 0.681 5.229 4.550 -0.004 0.000 0.345 191 Y C -0.070 175.707 175.900 -0.206 0.000 1.031 191 Y CA 0.123 58.234 58.100 0.020 0.000 1.022 191 Y CB 2.150 40.617 38.460 0.012 0.000 1.292 191 Y HN 1.332 nan 8.280 nan 0.000 0.459 192 G N 2.126 110.270 108.800 -1.093 0.000 2.746 192 G HA2 0.707 4.664 3.960 -0.004 0.000 0.297 192 G HA3 0.707 4.664 3.960 -0.004 0.000 0.297 192 G C -2.144 172.149 174.900 -1.012 0.000 1.426 192 G CA -0.366 43.930 45.100 -1.340 0.000 0.989 192 G HN 0.952 nan 8.290 nan 0.000 0.520 193 A N -0.037 122.480 122.820 -0.505 0.000 2.380 193 A HA 1.087 5.405 4.320 -0.004 0.000 0.315 193 A C -0.085 177.564 177.584 0.108 0.000 1.101 193 A CA -0.136 51.818 52.037 -0.138 0.000 0.771 193 A CB 1.914 20.899 19.000 -0.025 0.000 1.287 193 A HN 2.445 nan 8.150 nan 0.000 0.436 194 A N 1.096 123.895 122.820 -0.034 0.000 2.605 194 A HA 0.630 4.948 4.320 -0.004 0.000 0.294 194 A C -1.406 176.103 177.584 -0.124 0.000 1.062 194 A CA -0.703 51.311 52.037 -0.038 0.000 0.682 194 A CB 0.705 19.704 19.000 -0.001 0.000 1.278 194 A HN 0.723 nan 8.150 nan 0.000 0.410 195 D N 0.781 121.160 120.400 -0.034 0.000 2.400 195 D HA 0.374 5.011 4.640 -0.004 0.000 0.238 195 D C 0.257 176.562 176.300 0.008 0.000 1.157 195 D CA 0.706 54.695 54.000 -0.018 0.000 0.889 195 D CB 0.418 41.227 40.800 0.014 0.000 1.199 195 D HN 0.433 nan 8.370 nan 0.000 0.436 196 R N -0.005 120.497 120.500 0.003 0.000 2.589 196 R HA 0.426 4.764 4.340 -0.004 0.000 0.293 196 R C -0.017 176.312 176.300 0.048 0.000 0.963 196 R CA -0.791 55.336 56.100 0.044 0.000 0.905 196 R CB 1.382 31.677 30.300 -0.009 0.000 1.144 196 R HN 0.465 nan 8.270 nan 0.000 0.459 197 T N -0.427 114.163 114.554 0.060 0.000 2.898 197 T HA 0.038 4.386 4.350 -0.004 0.000 0.301 197 T C 1.110 175.836 174.700 0.044 0.000 1.049 197 T CA -0.760 61.366 62.100 0.044 0.000 1.095 197 T CB 0.630 69.519 68.868 0.035 0.000 0.976 197 T HN 0.406 nan 8.240 nan 0.000 0.539 198 N N 0.334 119.055 118.700 0.035 0.000 2.094 198 N HA -0.118 4.620 4.740 -0.004 0.000 0.191 198 N C 1.656 177.190 175.510 0.040 0.000 1.023 198 N CA 0.808 53.878 53.050 0.034 0.000 0.857 198 N CB -0.728 37.775 38.487 0.026 0.000 1.013 198 N HN 0.523 nan 8.380 nan 0.000 0.426 199 L N 1.860 123.107 121.223 0.040 0.000 2.079 199 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 199 L C 2.237 179.150 176.870 0.072 0.000 1.081 199 L CA 1.656 56.522 54.840 0.044 0.000 0.752 199 L CB -0.556 41.523 42.059 0.033 0.000 0.896 199 L HN 0.230 nan 8.230 nan 0.000 0.433 200 Q N -1.208 118.651 119.800 0.098 0.000 2.123 200 Q HA -0.168 4.170 4.340 -0.004 0.000 0.199 200 Q C 2.048 178.136 176.000 0.145 0.000 0.966 200 Q CA 1.317 57.223 55.803 0.172 0.000 0.845 200 Q CB 0.013 28.852 28.738 0.169 0.000 0.907 200 Q HN 0.613 nan 8.270 nan 0.000 0.439 201 E N 0.293 120.546 120.200 0.089 0.000 2.152 201 E HA -0.083 4.264 4.350 -0.004 0.000 0.192 201 E C 1.616 178.252 176.600 0.060 0.000 0.983 201 E CA 0.649 57.090 56.400 0.069 0.000 0.818 201 E CB 0.048 29.775 29.700 0.046 0.000 0.758 201 E HN 0.240 nan 8.360 nan 0.000 0.467 202 A N 1.216 124.068 122.820 0.053 0.000 2.248 202 A HA -0.089 4.229 4.320 -0.004 0.000 0.210 202 A C 0.909 178.516 177.584 0.037 0.000 1.174 202 A CA 0.544 52.604 52.037 0.039 0.000 0.750 202 A CB -0.020 18.998 19.000 0.031 0.000 0.780 202 A HN 0.056 nan 8.150 nan 0.000 0.478 203 Q N -0.250 119.582 119.800 0.053 0.000 2.259 203 Q HA 0.232 4.569 4.340 -0.004 0.000 0.246 203 Q C -1.559 174.460 176.000 0.033 0.000 0.920 203 Q CA -2.139 53.687 55.803 0.038 0.000 0.895 203 Q CB 0.642 29.410 28.738 0.050 0.000 1.220 203 Q HN 0.221 nan 8.270 nan 0.000 0.439 204 P HA -0.075 nan 4.420 nan 0.000 0.219 204 P C -0.031 177.280 177.300 0.019 0.000 1.150 204 P CA 0.910 64.019 63.100 0.014 0.000 0.814 204 P CB 0.409 32.111 31.700 0.004 0.000 0.787 205 L N -0.374 120.856 121.223 0.012 0.000 2.295 205 L HA 0.654 4.992 4.340 -0.004 0.000 0.285 205 L C 0.760 177.672 176.870 0.071 0.000 1.035 205 L CA 0.328 55.181 54.840 0.021 0.000 0.806 205 L CB 0.909 42.958 42.059 -0.017 0.000 1.214 205 L HN 0.153 nan 8.230 nan 0.000 0.426 206 G N 2.193 111.043 108.800 0.083 0.000 2.895 206 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.686 206 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.686 206 G C -1.247 173.704 174.900 0.085 0.000 1.108 206 G CA -0.845 44.325 45.100 0.116 0.000 0.761 206 G HN 0.698 nan 8.290 nan 0.000 0.611 207 N N 0.894 119.631 118.700 0.063 0.000 2.397 207 N HA 0.794 5.532 4.740 -0.004 0.000 0.291 207 N C 0.133 175.660 175.510 0.030 0.000 1.065 207 N CA 0.893 53.969 53.050 0.044 0.000 0.884 207 N CB 2.050 40.559 38.487 0.037 0.000 1.551 207 N HN 2.229 nan 8.380 nan 0.000 0.487 208 G N 1.938 110.751 108.800 0.022 0.000 2.361 208 G HA2 0.057 4.015 3.960 -0.004 0.000 0.305 208 G HA3 0.057 4.015 3.960 -0.004 0.000 0.305 208 G C -0.625 174.272 174.900 -0.004 0.000 1.367 208 G CA -0.478 44.625 45.100 0.006 0.000 0.951 208 G HN 0.458 nan 8.290 nan 0.000 0.615 209 K N -0.673 119.720 120.400 -0.012 0.000 2.391 209 K HA 0.263 4.580 4.320 -0.004 0.000 0.197 209 K C 0.778 177.356 176.600 -0.038 0.000 1.087 209 K CA 0.759 57.038 56.287 -0.013 0.000 1.012 209 K CB 0.703 33.203 32.500 -0.000 0.000 0.925 209 K HN 0.673 nan 8.250 nan 0.000 0.547 210 K N 0.065 120.429 120.400 -0.060 0.000 2.375 210 K HA 0.769 5.087 4.320 -0.004 0.000 0.249 210 K C -1.181 175.306 176.600 -0.188 0.000 0.942 210 K CA -1.046 55.176 56.287 -0.108 0.000 0.806 210 K CB 2.293 34.757 32.500 -0.060 0.000 1.227 210 K HN -0.083 nan 8.250 nan 0.000 0.430 211 A N 1.956 124.561 122.820 -0.358 0.000 2.312 211 A HA 0.503 4.821 4.320 -0.004 0.000 0.328 211 A C -1.065 176.277 177.584 -0.403 0.000 1.158 211 A CA -0.589 51.134 52.037 -0.523 0.000 0.821 211 A CB 1.050 19.354 19.000 -1.161 0.000 1.170 211 A HN 0.858 nan 8.150 nan 0.000 0.490 212 E N 0.623 120.655 120.200 -0.281 0.000 2.291 212 E HA 0.444 4.792 4.350 -0.004 0.000 0.276 212 E C -1.596 174.929 176.600 -0.126 0.000 0.896 212 E CA -0.283 56.013 56.400 -0.174 0.000 0.774 212 E CB 1.664 31.358 29.700 -0.010 0.000 1.227 212 E HN 0.726 nan 8.360 nan 0.000 0.413 213 Q N 3.864 123.563 119.800 -0.168 0.000 2.315 213 Q HA 0.515 4.853 4.340 -0.004 0.000 0.273 213 Q C -1.414 174.572 176.000 -0.024 0.000 1.053 213 Q CA -0.865 54.884 55.803 -0.090 0.000 0.817 213 Q CB 2.224 30.972 28.738 0.017 0.000 1.326 213 Q HN 0.524 nan 8.270 nan 0.000 0.423 214 W N 0.793 122.079 121.300 -0.023 0.000 3.296 214 W HA 0.883 5.541 4.660 -0.004 0.000 0.314 214 W C -2.058 174.479 176.519 0.029 0.000 1.238 214 W CA -0.936 56.444 57.345 0.058 0.000 1.193 214 W CB 0.643 30.267 29.460 0.273 0.000 1.383 214 W HN 0.768 nan 8.180 nan 0.000 0.545 215 A N 1.857 124.853 122.820 0.294 0.000 2.602 215 A HA 0.941 5.259 4.320 -0.004 0.000 0.290 215 A C -0.879 176.866 177.584 0.268 0.000 1.114 215 A CA -0.618 51.483 52.037 0.106 0.000 0.683 215 A CB 1.624 20.581 19.000 -0.072 0.000 1.281 215 A HN 0.930 nan 8.150 nan 0.000 0.416 216 T N -1.487 113.190 114.554 0.206 0.000 2.933 216 T HA 0.782 5.130 4.350 -0.004 0.000 0.305 216 T C -0.217 174.531 174.700 0.081 0.000 1.092 216 T CA -0.079 62.129 62.100 0.179 0.000 1.008 216 T CB 1.651 70.708 68.868 0.315 0.000 1.102 216 T HN 1.897 nan 8.240 nan 0.000 0.469 217 G N 0.994 109.776 108.800 -0.030 0.000 2.571 217 G HA2 0.718 4.676 3.960 -0.004 0.000 0.304 217 G HA3 0.718 4.676 3.960 -0.004 0.000 0.304 217 G C -1.873 173.152 174.900 0.208 0.000 1.314 217 G CA -0.986 44.102 45.100 -0.020 0.000 0.975 217 G HN 0.998 nan 8.290 nan 0.000 0.485 218 L N 1.066 122.531 121.223 0.404 0.000 2.436 218 L HA 0.829 5.166 4.340 -0.004 0.000 0.268 218 L C -0.778 176.240 176.870 0.247 0.000 0.974 218 L CA -0.889 54.175 54.840 0.374 0.000 0.826 218 L CB 2.079 44.283 42.059 0.242 0.000 1.291 218 L HN 0.765 nan 8.230 nan 0.000 0.406 219 K N 3.078 123.507 120.400 0.048 0.000 2.508 219 K HA 0.457 4.775 4.320 -0.004 0.000 0.260 219 K C -2.113 174.268 176.600 -0.365 0.000 0.949 219 K CA -0.862 55.210 56.287 -0.358 0.000 0.834 219 K CB 2.152 34.087 32.500 -0.942 0.000 1.365 219 K HN 0.427 nan 8.250 nan 0.000 0.437 220 Y N 1.509 121.412 120.300 -0.662 0.000 2.350 220 Y HA 0.419 4.966 4.550 -0.004 0.000 0.338 220 Y C -1.642 173.863 175.900 -0.658 0.000 0.961 220 Y CA -0.758 56.865 58.100 -0.794 0.000 1.100 220 Y CB 2.000 39.912 38.460 -0.913 0.000 1.179 220 Y HN 0.845 nan 8.280 nan 0.000 0.454 221 D N 5.195 124.875 120.400 -1.201 0.000 2.346 221 D HA 0.673 5.311 4.640 -0.004 0.000 0.255 221 D C -1.519 174.287 176.300 -0.824 0.000 1.276 221 D CA 0.142 53.661 54.000 -0.803 0.000 0.941 221 D CB 0.726 41.257 40.800 -0.448 0.000 1.199 221 D HN 0.865 nan 8.370 nan 0.000 0.537 222 A N 2.661 124.975 122.820 -0.844 0.000 2.549 222 A HA 0.491 4.808 4.320 -0.004 0.000 0.291 222 A C -0.309 177.114 177.584 -0.268 0.000 1.034 222 A CA -0.739 50.987 52.037 -0.519 0.000 0.655 222 A CB 0.522 19.217 19.000 -0.508 0.000 1.299 222 A HN 0.243 nan 8.150 nan 0.000 0.427 223 N N 1.372 119.984 118.700 -0.147 0.000 2.710 223 N HA -0.224 4.514 4.740 -0.004 0.000 0.249 223 N C 0.370 175.790 175.510 -0.150 0.000 1.059 223 N CA 1.658 54.664 53.050 -0.073 0.000 0.720 223 N CB -1.073 37.441 38.487 0.046 0.000 0.983 223 N HN 0.983 nan 8.380 nan 0.000 0.544 224 N N -2.944 115.584 118.700 -0.288 0.000 2.965 224 N HA -0.225 4.512 4.740 -0.004 0.000 0.232 224 N C -0.099 175.078 175.510 -0.555 0.000 0.913 224 N CA 1.344 54.054 53.050 -0.565 0.000 0.981 224 N CB -1.359 36.529 38.487 -0.998 0.000 1.077 224 N HN 0.587 nan 8.380 nan 0.000 0.589 225 I N 0.603 121.053 120.570 -0.199 0.000 2.472 225 I HA 0.236 4.404 4.170 -0.004 0.000 0.290 225 I C -0.061 176.050 176.117 -0.010 0.000 1.016 225 I CA -0.492 60.818 61.300 0.017 0.000 1.348 225 I CB 0.770 38.905 38.000 0.224 0.000 1.417 225 I HN 0.026 nan 8.210 nan 0.000 0.521 226 Y N 6.873 127.132 120.300 -0.067 0.000 2.327 226 Y HA 0.599 5.147 4.550 -0.004 0.000 0.325 226 Y C -1.398 174.492 175.900 -0.017 0.000 0.999 226 Y CA -0.657 57.384 58.100 -0.099 0.000 1.195 226 Y CB 1.010 39.395 38.460 -0.125 0.000 1.132 226 Y HN 0.321 nan 8.280 nan 0.000 0.455 227 L N 5.594 126.650 121.223 -0.278 0.000 2.365 227 L HA 1.003 5.341 4.340 -0.004 0.000 0.273 227 L C -0.690 175.967 176.870 -0.355 0.000 1.000 227 L CA -1.119 53.628 54.840 -0.154 0.000 0.819 227 L CB 1.916 43.949 42.059 -0.045 0.000 1.284 227 L HN 0.710 nan 8.230 nan 0.000 0.418 228 A N 2.146 124.889 122.820 -0.127 0.000 2.574 228 A HA 0.931 5.249 4.320 -0.004 0.000 0.297 228 A C -1.401 176.232 177.584 0.082 0.000 1.062 228 A CA -0.395 51.598 52.037 -0.072 0.000 0.686 228 A CB 2.000 20.982 19.000 -0.031 0.000 1.285 228 A HN 0.799 nan 8.150 nan 0.000 0.403 229 A N 1.388 124.290 122.820 0.137 0.000 2.414 229 A HA 0.821 5.139 4.320 -0.004 0.000 0.306 229 A C -0.791 176.901 177.584 0.180 0.000 1.054 229 A CA -0.625 51.502 52.037 0.151 0.000 0.724 229 A CB 1.182 20.265 19.000 0.137 0.000 1.267 229 A HN 0.835 nan 8.150 nan 0.000 0.418 230 N N 0.036 118.823 118.700 0.144 0.000 2.296 230 N HA 0.551 5.289 4.740 -0.004 0.000 0.294 230 N C -1.868 173.726 175.510 0.140 0.000 1.033 230 N CA -0.236 52.883 53.050 0.114 0.000 0.839 230 N CB 1.942 40.455 38.487 0.044 0.000 1.395 230 N HN 0.655 nan 8.380 nan 0.000 0.479 231 Y N 1.362 121.681 120.300 0.031 0.000 2.391 231 Y HA 0.745 5.293 4.550 -0.004 0.000 0.341 231 Y C -0.256 175.583 175.900 -0.102 0.000 0.965 231 Y CA -0.377 57.723 58.100 -0.001 0.000 1.067 231 Y CB 1.510 40.013 38.460 0.072 0.000 1.199 231 Y HN 0.558 nan 8.280 nan 0.000 0.450 232 G N 4.007 112.129 108.800 -1.129 0.000 2.660 232 G HA2 0.587 4.544 3.960 -0.004 0.000 0.290 232 G HA3 0.587 4.544 3.960 -0.004 0.000 0.290 232 G C -1.973 172.096 174.900 -1.385 0.000 1.432 232 G CA -0.993 43.352 45.100 -1.258 0.000 0.807 232 G HN 0.530 nan 8.290 nan 0.000 0.485 233 E N -0.565 118.754 120.200 -1.467 0.000 2.356 233 E HA 0.586 4.934 4.350 -0.004 0.000 0.275 233 E C -0.848 175.413 176.600 -0.564 0.000 0.904 233 E CA -0.872 55.031 56.400 -0.829 0.000 0.757 233 E CB 2.658 32.048 29.700 -0.516 0.000 1.232 233 E HN 0.666 nan 8.360 nan 0.000 0.442 234 T N -0.094 114.304 114.554 -0.261 0.000 2.908 234 T HA 0.653 5.001 4.350 -0.004 0.000 0.290 234 T C -0.368 174.301 174.700 -0.052 0.000 1.034 234 T CA -0.953 61.067 62.100 -0.133 0.000 1.010 234 T CB 1.457 70.282 68.868 -0.072 0.000 1.068 234 T HN 0.350 nan 8.240 nan 0.000 0.481 235 R N 2.256 122.733 120.500 -0.038 0.000 2.502 235 R HA 0.375 4.713 4.340 -0.004 0.000 0.298 235 R C -0.505 175.755 176.300 -0.067 0.000 1.018 235 R CA -0.804 55.286 56.100 -0.017 0.000 0.899 235 R CB 1.094 31.408 30.300 0.023 0.000 1.181 235 R HN 0.855 nan 8.270 nan 0.000 0.444 236 N N 0.926 119.607 118.700 -0.031 0.000 2.714 236 N HA -0.246 4.492 4.740 -0.004 0.000 0.250 236 N C 0.006 175.404 175.510 -0.187 0.000 1.117 236 N CA 1.392 54.410 53.050 -0.052 0.000 0.719 236 N CB -0.894 37.539 38.487 -0.091 0.000 1.081 236 N HN 0.770 nan 8.380 nan 0.000 0.557 237 A N -1.583 121.185 122.820 -0.087 0.000 2.009 237 A HA 0.202 4.519 4.320 -0.004 0.000 0.197 237 A C 0.799 178.488 177.584 0.175 0.000 1.471 237 A CA 0.644 52.624 52.037 -0.095 0.000 0.973 237 A CB 0.202 19.139 19.000 -0.104 0.000 1.020 237 A HN 0.178 nan 8.150 nan 0.000 0.476 238 T N 4.327 118.978 114.554 0.162 0.000 2.834 238 T HA 0.385 4.732 4.350 -0.004 0.000 0.298 238 T C -2.639 172.127 174.700 0.110 0.000 0.966 238 T CA -0.634 61.495 62.100 0.048 0.000 1.141 238 T CB 0.835 69.709 68.868 0.009 0.000 0.905 238 T HN 0.239 nan 8.240 nan 0.000 0.535 239 P HA 0.408 nan 4.420 nan 0.000 0.275 239 P C -0.590 176.508 177.300 -0.338 0.000 1.227 239 P CA -0.435 62.408 63.100 -0.429 0.000 0.781 239 P CB 0.430 31.863 31.700 -0.444 0.000 0.906 240 I N -1.557 118.818 120.570 -0.325 0.000 2.802 240 I HA 0.620 4.788 4.170 -0.004 0.000 0.298 240 I C -1.036 174.976 176.117 -0.176 0.000 1.176 240 I CA -0.760 60.430 61.300 -0.183 0.000 1.025 240 I CB 2.575 40.509 38.000 -0.109 0.000 1.243 240 I HN 0.034 nan 8.210 nan 0.000 0.424 241 T N 2.851 117.333 114.554 -0.120 0.000 2.841 241 T HA 0.314 4.662 4.350 -0.004 0.000 0.285 241 T C -0.575 174.072 174.700 -0.088 0.000 0.991 241 T CA -0.473 61.560 62.100 -0.112 0.000 0.966 241 T CB 1.120 69.919 68.868 -0.115 0.000 0.962 241 T HN 0.624 nan 8.240 nan 0.000 0.438 242 N N 2.550 121.208 118.700 -0.070 0.000 2.437 242 N HA 0.156 4.894 4.740 -0.004 0.000 0.243 242 N C 0.945 176.394 175.510 -0.102 0.000 1.041 242 N CA -0.284 52.739 53.050 -0.045 0.000 0.940 242 N CB 0.762 39.263 38.487 0.023 0.000 1.133 242 N HN 0.498 nan 8.380 nan 0.000 0.506 243 K N 2.387 122.636 120.400 -0.252 0.000 2.362 243 K HA -0.047 4.271 4.320 -0.004 0.000 0.200 243 K C 0.634 177.029 176.600 -0.342 0.000 1.046 243 K CA 1.060 57.134 56.287 -0.355 0.000 0.952 243 K CB 0.113 32.308 32.500 -0.508 0.000 0.753 243 K HN 0.451 nan 8.250 nan 0.000 0.466 244 F N 0.060 120.005 119.950 -0.008 0.000 2.387 244 F HA -0.016 4.509 4.527 -0.004 0.000 0.294 244 F C 2.095 177.890 175.800 -0.007 0.000 1.093 244 F CA 0.745 58.742 58.000 -0.005 0.000 1.420 244 F CB -0.149 38.850 39.000 -0.001 0.000 1.086 244 F HN -0.135 nan 8.300 nan 0.000 0.531 245 T N -1.775 112.863 114.554 0.140 0.000 3.069 245 T HA 0.059 4.407 4.350 -0.004 0.000 0.252 245 T C 0.286 175.004 174.700 0.029 0.000 1.053 245 T CA -0.043 62.105 62.100 0.080 0.000 0.964 245 T CB -0.426 68.482 68.868 0.066 0.000 1.005 245 T HN 0.097 nan 8.240 nan 0.000 0.532 246 N N 2.501 121.202 118.700 0.002 0.000 2.696 246 N HA -0.141 4.596 4.740 -0.004 0.000 0.256 246 N C -0.778 174.716 175.510 -0.027 0.000 1.031 246 N CA 1.025 54.061 53.050 -0.024 0.000 0.730 246 N CB -1.030 37.447 38.487 -0.017 0.000 0.894 246 N HN 0.643 nan 8.380 nan 0.000 0.544 247 T N -2.563 111.971 114.554 -0.033 0.000 2.893 247 T HA 0.842 5.190 4.350 -0.004 0.000 0.293 247 T C -0.148 174.511 174.700 -0.070 0.000 1.027 247 T CA -0.757 61.319 62.100 -0.039 0.000 0.988 247 T CB 2.219 71.077 68.868 -0.017 0.000 1.043 247 T HN 0.047 nan 8.240 nan 0.000 0.461 248 S N -0.077 115.567 115.700 -0.092 0.000 2.740 248 S HA 1.047 5.514 4.470 -0.004 0.000 0.300 248 S C 0.324 174.810 174.600 -0.189 0.000 1.147 248 S CA -0.142 57.964 58.200 -0.156 0.000 0.871 248 S CB 1.714 64.807 63.200 -0.178 0.000 1.173 248 S HN 1.610 nan 8.310 nan 0.000 0.510 249 G N 0.066 108.651 108.800 -0.357 0.000 2.292 249 G HA2 0.273 4.231 3.960 -0.004 0.000 0.194 249 G HA3 0.273 4.231 3.960 -0.004 0.000 0.194 249 G C -2.182 172.255 174.900 -0.771 0.000 1.329 249 G CA -0.759 44.076 45.100 -0.442 0.000 1.100 249 G HN 0.527 nan 8.290 nan 0.000 0.470 250 F N 1.011 120.948 119.950 -0.023 0.000 2.588 250 F HA 0.739 5.264 4.527 -0.004 0.000 0.310 250 F C 0.608 176.395 175.800 -0.022 0.000 1.082 250 F CA -0.227 57.756 58.000 -0.028 0.000 0.929 250 F CB 2.496 41.495 39.000 -0.002 0.000 1.254 250 F HN 0.779 nan 8.300 nan 0.000 0.455 251 A N 2.219 125.136 122.820 0.161 0.000 2.404 251 A HA 0.220 4.538 4.320 -0.004 0.000 0.273 251 A C 1.044 178.680 177.584 0.086 0.000 1.144 251 A CA -0.420 51.669 52.037 0.087 0.000 0.806 251 A CB -0.059 18.973 19.000 0.052 0.000 1.080 251 A HN 0.905 nan 8.150 nan 0.000 0.509 252 N N 1.053 119.793 118.700 0.068 0.000 2.258 252 N HA -0.102 4.635 4.740 -0.004 0.000 0.187 252 N C 0.081 175.614 175.510 0.039 0.000 1.012 252 N CA 1.361 54.442 53.050 0.051 0.000 0.870 252 N CB 0.040 38.555 38.487 0.046 0.000 0.977 252 N HN 0.645 nan 8.380 nan 0.000 0.434 253 K N -0.221 120.201 120.400 0.037 0.000 2.557 253 K HA 0.157 4.475 4.320 -0.004 0.000 0.257 253 K C -1.255 175.354 176.600 0.015 0.000 0.933 253 K CA -0.348 55.956 56.287 0.027 0.000 0.820 253 K CB 2.175 34.699 32.500 0.041 0.000 1.330 253 K HN -0.019 nan 8.250 nan 0.000 0.432 254 T N -0.441 114.104 114.554 -0.014 0.000 2.906 254 T HA 0.461 4.809 4.350 -0.004 0.000 0.295 254 T C -0.789 173.858 174.700 -0.088 0.000 1.061 254 T CA -0.914 61.167 62.100 -0.033 0.000 1.000 254 T CB 1.923 70.772 68.868 -0.031 0.000 1.103 254 T HN 0.428 nan 8.240 nan 0.000 0.486 255 Q N 1.446 121.202 119.800 -0.073 0.000 2.322 255 Q HA 0.494 4.832 4.340 -0.004 0.000 0.265 255 Q C -1.312 174.581 176.000 -0.178 0.000 0.985 255 Q CA -0.871 54.856 55.803 -0.127 0.000 0.849 255 Q CB 1.480 30.250 28.738 0.053 0.000 1.274 255 Q HN 0.612 nan 8.270 nan 0.000 0.449 256 D N 2.078 122.242 120.400 -0.394 0.000 2.502 256 D HA 0.439 5.077 4.640 -0.004 0.000 0.249 256 D C -1.038 175.100 176.300 -0.269 0.000 1.092 256 D CA -0.369 53.453 54.000 -0.297 0.000 0.839 256 D CB 2.284 42.911 40.800 -0.289 0.000 1.264 256 D HN 0.125 nan 8.370 nan 0.000 0.511 257 V N 3.047 122.904 119.914 -0.094 0.000 2.577 257 V HA 0.476 4.594 4.120 -0.004 0.000 0.303 257 V C -0.606 175.467 176.094 -0.035 0.000 1.042 257 V CA -0.658 61.660 62.300 0.029 0.000 0.872 257 V CB 2.036 33.967 31.823 0.179 0.000 0.998 257 V HN 0.368 nan 8.190 nan 0.000 0.423 258 L N 6.137 127.365 121.223 0.010 0.000 2.408 258 L HA 0.720 5.058 4.340 -0.004 0.000 0.268 258 L C -1.135 175.778 176.870 0.073 0.000 0.986 258 L CA -0.618 54.212 54.840 -0.017 0.000 0.820 258 L CB 2.195 44.237 42.059 -0.028 0.000 1.303 258 L HN 0.397 nan 8.230 nan 0.000 0.411 259 L N 3.141 124.416 121.223 0.086 0.000 2.422 259 L HA 0.783 5.121 4.340 -0.004 0.000 0.264 259 L C -1.029 175.922 176.870 0.135 0.000 0.984 259 L CA -0.897 54.019 54.840 0.126 0.000 0.819 259 L CB 2.834 44.981 42.059 0.147 0.000 1.330 259 L HN 0.256 nan 8.230 nan 0.000 0.410 260 V N 1.300 121.303 119.914 0.148 0.000 2.668 260 V HA 0.755 4.873 4.120 -0.004 0.000 0.304 260 V C -0.525 175.677 176.094 0.181 0.000 1.071 260 V CA -0.501 61.907 62.300 0.180 0.000 0.894 260 V CB 1.901 33.866 31.823 0.237 0.000 1.008 260 V HN 0.850 nan 8.190 nan 0.000 0.425 261 A N 4.445 127.372 122.820 0.179 0.000 2.343 261 A HA 0.927 5.244 4.320 -0.004 0.000 0.316 261 A C -0.759 176.944 177.584 0.198 0.000 1.104 261 A CA -0.525 51.618 52.037 0.177 0.000 0.768 261 A CB 1.611 20.699 19.000 0.146 0.000 1.213 261 A HN 0.796 nan 8.150 nan 0.000 0.456 262 Q N 0.300 120.233 119.800 0.222 0.000 2.340 262 Q HA 0.468 4.806 4.340 -0.004 0.000 0.276 262 Q C -2.068 174.064 176.000 0.220 0.000 1.048 262 Q CA -0.486 55.439 55.803 0.204 0.000 0.832 262 Q CB 2.870 31.691 28.738 0.138 0.000 1.373 262 Q HN 0.776 nan 8.270 nan 0.000 0.409 263 Y N 0.901 121.256 120.300 0.091 0.000 2.524 263 Y HA 0.498 5.045 4.550 -0.004 0.000 0.344 263 Y C -1.132 174.793 175.900 0.042 0.000 1.012 263 Y CA -0.624 57.491 58.100 0.025 0.000 1.068 263 Y CB 2.094 40.534 38.460 -0.033 0.000 1.249 263 Y HN 0.507 nan 8.280 nan 0.000 0.468 264 Q N 3.912 123.327 119.800 -0.643 0.000 2.339 264 Q HA 0.404 4.741 4.340 -0.004 0.000 0.268 264 Q C -2.112 173.712 176.000 -0.293 0.000 1.027 264 Q CA -0.371 55.245 55.803 -0.312 0.000 0.759 264 Q CB 0.462 28.992 28.738 -0.347 0.000 1.244 264 Q HN 0.532 nan 8.270 nan 0.000 0.464 265 F N 1.854 121.736 119.950 -0.113 0.000 2.375 265 F HA 0.214 4.739 4.527 -0.004 0.000 0.333 265 F C 1.346 177.058 175.800 -0.147 0.000 1.104 265 F CA -0.428 57.530 58.000 -0.069 0.000 1.149 265 F CB 0.930 39.764 39.000 -0.276 0.000 1.190 265 F HN 0.593 nan 8.300 nan 0.000 0.533 266 D N 1.284 121.802 120.400 0.197 0.000 2.158 266 D HA -0.241 4.397 4.640 -0.004 0.000 0.197 266 D C 1.865 178.277 176.300 0.187 0.000 0.995 266 D CA 1.857 55.956 54.000 0.164 0.000 0.846 266 D CB -0.277 40.657 40.800 0.224 0.000 0.941 266 D HN 0.519 nan 8.370 nan 0.000 0.456 267 F N -2.420 117.656 119.950 0.210 0.000 2.743 267 F HA 0.434 4.959 4.527 -0.004 0.000 0.297 267 F C 1.574 177.499 175.800 0.209 0.000 1.131 267 F CA 0.640 58.754 58.000 0.189 0.000 1.426 267 F CB 0.234 39.350 39.000 0.193 0.000 1.116 267 F HN -0.019 nan 8.300 nan 0.000 0.583 268 G N 0.829 109.446 108.800 -0.306 0.000 3.006 268 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.195 268 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.195 268 G C -0.248 174.606 174.900 -0.077 0.000 1.034 268 G CA -0.236 44.748 45.100 -0.194 0.000 0.807 268 G HN 0.290 nan 8.290 nan 0.000 0.469 269 L N 2.170 123.191 121.223 -0.335 0.000 2.534 269 L HA 0.480 4.817 4.340 -0.004 0.000 0.271 269 L C 0.821 177.750 176.870 0.098 0.000 1.178 269 L CA -0.064 54.693 54.840 -0.139 0.000 0.907 269 L CB 0.480 42.235 42.059 -0.508 0.000 1.164 269 L HN 0.317 nan 8.230 nan 0.000 0.482 270 R N 7.374 127.991 120.500 0.196 0.000 2.352 270 R HA 0.424 4.762 4.340 -0.004 0.000 0.304 270 R C -2.595 173.840 176.300 0.225 0.000 1.104 270 R CA -1.761 54.494 56.100 0.257 0.000 0.991 270 R CB 1.028 31.488 30.300 0.267 0.000 1.140 270 R HN 0.325 nan 8.270 nan 0.000 0.540 271 P HA 0.060 nan 4.420 nan 0.000 0.272 271 P C -0.969 176.451 177.300 0.200 0.000 1.223 271 P CA -0.188 63.048 63.100 0.226 0.000 0.784 271 P CB 1.662 33.533 31.700 0.286 0.000 0.923 272 S N 1.941 117.740 115.700 0.165 0.000 2.575 272 S HA 0.623 5.091 4.470 -0.004 0.000 0.278 272 S C -1.208 173.486 174.600 0.158 0.000 1.139 272 S CA -0.627 57.665 58.200 0.153 0.000 0.954 272 S CB 0.334 63.608 63.200 0.124 0.000 1.054 272 S HN 0.158 nan 8.310 nan 0.000 0.483 273 I N 3.165 123.836 120.570 0.167 0.000 2.545 273 I HA 0.824 4.992 4.170 -0.004 0.000 0.292 273 I C 0.055 176.290 176.117 0.197 0.000 1.040 273 I CA -0.622 60.788 61.300 0.183 0.000 1.068 273 I CB 1.318 39.422 38.000 0.173 0.000 1.251 273 I HN 0.827 nan 8.210 nan 0.000 0.424 274 A N 5.458 128.417 122.820 0.230 0.000 2.572 274 A HA 0.759 5.077 4.320 -0.004 0.000 0.295 274 A C -2.208 175.494 177.584 0.196 0.000 1.072 274 A CA -0.509 51.656 52.037 0.215 0.000 0.691 274 A CB 2.012 21.146 19.000 0.224 0.000 1.291 274 A HN 0.585 nan 8.150 nan 0.000 0.404 275 Y N 0.444 120.689 120.300 -0.091 0.000 2.442 275 Y HA 0.707 5.255 4.550 -0.004 0.000 0.344 275 Y C -0.610 175.051 175.900 -0.398 0.000 0.976 275 Y CA -0.178 57.696 58.100 -0.378 0.000 1.040 275 Y CB 2.447 40.627 38.460 -0.465 0.000 1.228 275 Y HN 0.671 nan 8.280 nan 0.000 0.451 276 T N 6.638 120.302 114.554 -1.482 0.000 2.991 276 T HA 0.387 4.735 4.350 -0.004 0.000 0.303 276 T C -1.601 172.309 174.700 -1.318 0.000 1.015 276 T CA -0.960 60.411 62.100 -1.215 0.000 1.007 276 T CB 1.174 69.339 68.868 -1.173 0.000 1.034 276 T HN 0.533 nan 8.240 nan 0.000 0.446 277 K N 1.973 121.905 120.400 -0.781 0.000 2.615 277 K HA 0.552 4.870 4.320 -0.004 0.000 0.249 277 K C -1.410 175.068 176.600 -0.205 0.000 0.977 277 K CA -0.458 55.559 56.287 -0.450 0.000 0.833 277 K CB 1.681 34.013 32.500 -0.280 0.000 1.208 277 K HN 0.577 nan 8.250 nan 0.000 0.443 278 S N 3.795 119.407 115.700 -0.147 0.000 2.552 278 S HA 0.488 4.955 4.470 -0.004 0.000 0.314 278 S C -1.486 173.097 174.600 -0.029 0.000 1.099 278 S CA -0.760 57.395 58.200 -0.076 0.000 1.070 278 S CB 0.618 63.791 63.200 -0.046 0.000 0.998 278 S HN 0.642 nan 8.310 nan 0.000 0.474 279 K N 3.140 123.532 120.400 -0.013 0.000 2.427 279 K HA 0.844 5.162 4.320 -0.004 0.000 0.252 279 K C -0.718 175.892 176.600 0.016 0.000 0.931 279 K CA -0.810 55.484 56.287 0.012 0.000 0.793 279 K CB 1.694 34.209 32.500 0.025 0.000 1.211 279 K HN 0.510 nan 8.250 nan 0.000 0.426 280 A N 3.301 126.136 122.820 0.025 0.000 2.293 280 A HA 0.601 4.919 4.320 -0.004 0.000 0.302 280 A C -0.901 176.703 177.584 0.033 0.000 1.119 280 A CA -0.614 51.439 52.037 0.027 0.000 0.823 280 A CB 0.560 19.577 19.000 0.029 0.000 1.097 280 A HN 0.801 nan 8.150 nan 0.000 0.491 281 K N 0.321 120.742 120.400 0.034 0.000 2.477 281 K HA 0.483 4.801 4.320 -0.004 0.000 0.255 281 K C -1.311 175.312 176.600 0.038 0.000 0.952 281 K CA -0.781 55.529 56.287 0.038 0.000 0.826 281 K CB 1.691 34.217 32.500 0.042 0.000 1.331 281 K HN 0.591 nan 8.250 nan 0.000 0.437 282 D N -0.175 120.247 120.400 0.037 0.000 2.870 282 D HA -0.135 4.503 4.640 -0.004 0.000 0.228 282 D C -0.645 175.677 176.300 0.036 0.000 1.147 282 D CA 0.681 54.703 54.000 0.036 0.000 0.757 282 D CB -1.589 39.234 40.800 0.037 0.000 1.091 282 D HN 0.115 nan 8.370 nan 0.000 0.429 283 V N 1.827 121.762 119.914 0.036 0.000 2.427 283 V HA 0.027 4.145 4.120 -0.004 0.000 0.268 283 V C 1.128 177.242 176.094 0.033 0.000 1.046 283 V CA -0.585 61.735 62.300 0.035 0.000 0.970 283 V CB 1.018 32.861 31.823 0.033 0.000 1.001 283 V HN 0.083 nan 8.190 nan 0.000 0.476 284 E N 4.418 124.637 120.200 0.031 0.000 2.558 284 E HA 0.086 4.433 4.350 -0.004 0.000 0.255 284 E C 1.197 177.814 176.600 0.028 0.000 0.968 284 E CA 0.728 57.145 56.400 0.029 0.000 0.939 284 E CB 0.052 29.768 29.700 0.027 0.000 0.921 284 E HN 1.045 nan 8.360 nan 0.000 0.477 285 G N 2.566 111.381 108.800 0.026 0.000 2.225 285 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.254 285 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.254 285 G C 0.599 175.516 174.900 0.028 0.000 0.988 285 G CA 0.413 45.528 45.100 0.026 0.000 0.625 285 G HN 0.525 nan 8.290 nan 0.000 0.527 286 I N -1.309 119.280 120.570 0.032 0.000 3.990 286 I HA 0.576 4.744 4.170 -0.004 0.000 0.275 286 I C 2.105 178.241 176.117 0.032 0.000 1.157 286 I CA 1.535 62.856 61.300 0.035 0.000 1.338 286 I CB -0.020 38.008 38.000 0.047 0.000 1.588 286 I HN 1.250 nan 8.210 nan 0.000 0.441 287 G N 0.647 109.467 108.800 0.033 0.000 3.138 287 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.247 287 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.247 287 G C -0.895 174.026 174.900 0.036 0.000 1.642 287 G CA -0.046 45.073 45.100 0.033 0.000 1.087 287 G HN 0.226 nan 8.290 nan 0.000 0.558 288 D N 1.300 121.722 120.400 0.037 0.000 2.193 288 D HA 0.621 5.259 4.640 -0.004 0.000 0.244 288 D C 0.157 176.483 176.300 0.042 0.000 1.064 288 D CA 0.141 54.164 54.000 0.039 0.000 0.845 288 D CB 1.868 42.692 40.800 0.039 0.000 1.148 288 D HN 0.776 nan 8.370 nan 0.000 0.464 289 V N 0.642 120.582 119.914 0.043 0.000 2.971 289 V HA 0.336 4.453 4.120 -0.004 0.000 0.309 289 V C -0.565 175.555 176.094 0.043 0.000 1.130 289 V CA -1.150 61.178 62.300 0.047 0.000 0.964 289 V CB 2.426 34.280 31.823 0.050 0.000 1.029 289 V HN 0.246 nan 8.190 nan 0.000 0.427 290 D N 1.828 122.256 120.400 0.047 0.000 2.304 290 D HA 0.504 5.141 4.640 -0.004 0.000 0.250 290 D C 0.739 177.065 176.300 0.043 0.000 1.107 290 D CA -0.062 53.962 54.000 0.040 0.000 0.885 290 D CB 1.821 42.646 40.800 0.042 0.000 1.192 290 D HN 0.461 nan 8.370 nan 0.000 0.436 291 L N 0.867 122.113 121.223 0.037 0.000 2.349 291 L HA 0.218 4.555 4.340 -0.004 0.000 0.200 291 L C 0.229 177.141 176.870 0.070 0.000 1.064 291 L CA 0.328 55.200 54.840 0.055 0.000 0.821 291 L CB 0.227 42.326 42.059 0.066 0.000 1.027 291 L HN 0.136 nan 8.230 nan 0.000 0.476 292 V N 0.064 119.998 119.914 0.034 0.000 2.789 292 V HA 0.503 4.621 4.120 -0.004 0.000 0.311 292 V C -1.112 174.918 176.094 -0.107 0.000 1.073 292 V CA -0.675 61.639 62.300 0.022 0.000 0.921 292 V CB 1.984 33.809 31.823 0.004 0.000 1.009 292 V HN 0.211 nan 8.190 nan 0.000 0.426 293 N N 3.010 121.640 118.700 -0.115 0.000 2.976 293 N HA 0.423 5.160 4.740 -0.004 0.000 0.249 293 N C -1.670 173.760 175.510 -0.133 0.000 1.258 293 N CA -0.366 52.556 53.050 -0.212 0.000 0.864 293 N CB 1.568 40.029 38.487 -0.044 0.000 1.551 293 N HN 0.766 nan 8.380 nan 0.000 0.607 294 Y N 0.738 120.826 120.300 -0.352 0.000 2.677 294 Y HA 0.721 5.268 4.550 -0.004 0.000 0.334 294 Y C -1.879 173.847 175.900 -0.289 0.000 1.196 294 Y CA -1.321 56.639 58.100 -0.232 0.000 1.059 294 Y CB 0.616 38.877 38.460 -0.332 0.000 1.315 294 Y HN 0.059 nan 8.280 nan 0.000 0.455 295 F N 1.323 121.445 119.950 0.286 0.000 2.507 295 F HA 0.590 5.114 4.527 -0.004 0.000 0.327 295 F C 0.003 175.952 175.800 0.250 0.000 1.068 295 F CA -0.723 57.448 58.000 0.284 0.000 0.965 295 F CB 1.971 41.083 39.000 0.185 0.000 1.192 295 F HN 0.593 nan 8.300 nan 0.000 0.476 296 E N 2.003 122.441 120.200 0.396 0.000 2.234 296 E HA 0.519 4.867 4.350 -0.004 0.000 0.266 296 E C -1.971 174.757 176.600 0.214 0.000 0.877 296 E CA -0.466 56.079 56.400 0.242 0.000 0.758 296 E CB 2.189 32.014 29.700 0.208 0.000 1.170 296 E HN 0.414 nan 8.360 nan 0.000 0.415 297 V N 2.845 122.861 119.914 0.169 0.000 2.495 297 V HA 0.867 4.985 4.120 -0.004 0.000 0.298 297 V C 0.341 176.543 176.094 0.181 0.000 1.031 297 V CA -0.183 62.200 62.300 0.139 0.000 0.871 297 V CB 1.539 33.391 31.823 0.049 0.000 0.988 297 V HN 0.769 nan 8.190 nan 0.000 0.432 298 G N 2.710 111.607 108.800 0.160 0.000 2.547 298 G HA2 0.790 4.747 3.960 -0.004 0.000 0.291 298 G HA3 0.790 4.747 3.960 -0.004 0.000 0.291 298 G C -1.562 173.422 174.900 0.141 0.000 1.471 298 G CA 0.030 45.229 45.100 0.165 0.000 0.798 298 G HN 1.129 nan 8.290 nan 0.000 0.504 299 A N -0.034 122.870 122.820 0.140 0.000 2.515 299 A HA 0.933 5.251 4.320 -0.004 0.000 0.298 299 A C -0.334 177.331 177.584 0.135 0.000 1.059 299 A CA -0.554 51.558 52.037 0.125 0.000 0.698 299 A CB 1.866 20.921 19.000 0.091 0.000 1.289 299 A HN 1.110 nan 8.150 nan 0.000 0.404 300 T N 1.040 115.660 114.554 0.111 0.000 2.829 300 T HA 0.514 4.861 4.350 -0.004 0.000 0.280 300 T C -1.133 173.562 174.700 -0.010 0.000 0.999 300 T CA -0.064 62.054 62.100 0.029 0.000 0.983 300 T CB 0.951 69.756 68.868 -0.106 0.000 0.968 300 T HN 0.505 nan 8.240 nan 0.000 0.446 301 Y N 2.482 122.615 120.300 -0.278 0.000 2.334 301 Y HA 0.462 5.010 4.550 -0.004 0.000 0.336 301 Y C -1.263 174.332 175.900 -0.507 0.000 0.960 301 Y CA -1.294 56.602 58.100 -0.340 0.000 1.164 301 Y CB 0.675 38.916 38.460 -0.365 0.000 1.155 301 Y HN 0.641 nan 8.280 nan 0.000 0.478 302 Y N 7.077 126.972 120.300 -0.674 0.000 2.477 302 Y HA 0.151 4.699 4.550 -0.004 0.000 0.349 302 Y C 0.218 175.649 175.900 -0.781 0.000 0.977 302 Y CA -0.352 57.432 58.100 -0.528 0.000 1.214 302 Y CB 0.206 38.503 38.460 -0.272 0.000 1.124 302 Y HN 0.711 nan 8.280 nan 0.000 0.521 303 F N 1.245 120.979 119.950 -0.360 0.000 2.186 303 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 303 F C 0.684 176.438 175.800 -0.076 0.000 1.090 303 F CA 0.790 58.651 58.000 -0.232 0.000 1.307 303 F CB -0.153 38.794 39.000 -0.089 0.000 1.019 303 F HN 0.559 nan 8.300 nan 0.000 0.489 304 N N -1.718 117.088 118.700 0.177 0.000 3.395 304 N HA 0.056 4.794 4.740 -0.004 0.000 0.293 304 N C -0.259 175.321 175.510 0.118 0.000 1.489 304 N CA -0.746 52.373 53.050 0.114 0.000 0.871 304 N CB 0.143 38.692 38.487 0.102 0.000 1.649 304 N HN -0.108 nan 8.380 nan 0.000 0.501 305 K N -0.751 119.687 120.400 0.064 0.000 2.555 305 K HA 0.099 4.417 4.320 -0.004 0.000 0.193 305 K C -0.379 176.237 176.600 0.028 0.000 1.032 305 K CA 1.103 57.415 56.287 0.042 0.000 1.004 305 K CB -0.529 31.972 32.500 0.000 0.000 0.804 305 K HN 0.531 nan 8.250 nan 0.000 0.496 306 N N -0.681 118.041 118.700 0.035 0.000 2.445 306 N HA 0.117 4.855 4.740 -0.004 0.000 0.204 306 N C -0.355 175.134 175.510 -0.035 0.000 1.098 306 N CA -0.215 52.805 53.050 -0.050 0.000 0.859 306 N CB 0.469 38.951 38.487 -0.008 0.000 1.249 306 N HN 0.032 nan 8.380 nan 0.000 0.462 307 M N 0.728 120.392 119.600 0.107 0.000 2.465 307 M HA 0.466 4.944 4.480 -0.004 0.000 0.316 307 M C -1.497 174.963 176.300 0.267 0.000 1.121 307 M CA -0.530 54.878 55.300 0.180 0.000 0.934 307 M CB 1.887 34.579 32.600 0.152 0.000 1.692 307 M HN 0.067 nan 8.290 nan 0.000 0.444 308 S N 0.882 116.722 115.700 0.233 0.000 2.588 308 S HA 0.969 5.437 4.470 -0.004 0.000 0.269 308 S C -1.131 173.551 174.600 0.136 0.000 1.157 308 S CA -0.717 57.534 58.200 0.085 0.000 0.824 308 S CB 1.659 64.729 63.200 -0.216 0.000 1.126 308 S HN 0.825 nan 8.310 nan 0.000 0.464 309 T N -0.360 114.215 114.554 0.036 0.000 2.896 309 T HA 0.846 5.194 4.350 -0.004 0.000 0.297 309 T C -1.308 173.376 174.700 -0.026 0.000 1.108 309 T CA -0.785 61.299 62.100 -0.027 0.000 1.004 309 T CB 1.222 70.146 68.868 0.092 0.000 1.159 309 T HN 1.365 nan 8.240 nan 0.000 0.499 310 Y N -1.637 118.670 120.300 0.012 0.000 2.670 310 Y HA 0.827 5.374 4.550 -0.004 0.000 0.334 310 Y C -1.843 174.089 175.900 0.053 0.000 1.185 310 Y CA -1.738 56.366 58.100 0.006 0.000 1.053 310 Y CB 0.788 39.230 38.460 -0.030 0.000 1.298 310 Y HN 0.562 nan 8.280 nan 0.000 0.459 311 V N 1.535 121.648 119.914 0.332 0.000 2.638 311 V HA 0.469 4.587 4.120 -0.004 0.000 0.306 311 V C -1.538 174.732 176.094 0.293 0.000 1.052 311 V CA -0.530 61.937 62.300 0.277 0.000 0.885 311 V CB 1.697 33.626 31.823 0.176 0.000 0.999 311 V HN 0.809 nan 8.190 nan 0.000 0.424 312 D N 2.349 122.931 120.400 0.303 0.000 2.542 312 D HA 0.325 4.962 4.640 -0.004 0.000 0.252 312 D C -1.512 174.989 176.300 0.334 0.000 1.222 312 D CA -0.231 53.946 54.000 0.295 0.000 0.895 312 D CB 1.473 42.400 40.800 0.211 0.000 1.207 312 D HN 0.574 nan 8.370 nan 0.000 0.558 313 Y N 4.601 124.995 120.300 0.156 0.000 2.342 313 Y HA 0.377 4.925 4.550 -0.004 0.000 0.338 313 Y C -0.351 175.515 175.900 -0.055 0.000 0.965 313 Y CA -0.946 57.192 58.100 0.064 0.000 1.159 313 Y CB 0.742 39.235 38.460 0.055 0.000 1.157 313 Y HN 0.251 nan 8.280 nan 0.000 0.486 314 I N 8.044 128.635 120.570 0.034 0.000 2.304 314 I HA 0.185 4.353 4.170 -0.004 0.000 0.291 314 I C -0.275 175.865 176.117 0.040 0.000 1.018 314 I CA -0.574 60.562 61.300 -0.273 0.000 1.260 314 I CB 1.060 38.426 38.000 -1.057 0.000 1.390 314 I HN 0.606 nan 8.210 nan 0.000 0.475 315 I N 6.435 127.073 120.570 0.113 0.000 2.256 315 I HA 0.119 4.286 4.170 -0.004 0.000 0.294 315 I C 0.549 176.751 176.117 0.142 0.000 1.127 315 I CA -0.216 61.179 61.300 0.158 0.000 1.247 315 I CB -0.122 37.949 38.000 0.119 0.000 1.460 315 I HN 0.424 nan 8.210 nan 0.000 0.511 316 N N 4.749 123.488 118.700 0.065 0.000 2.442 316 N HA 0.084 4.822 4.740 -0.004 0.000 0.265 316 N C 0.773 176.349 175.510 0.111 0.000 1.138 316 N CA 0.102 53.183 53.050 0.052 0.000 0.956 316 N CB 1.035 39.526 38.487 0.007 0.000 1.067 316 N HN 0.385 nan 8.380 nan 0.000 0.474 317 Q N 2.689 122.569 119.800 0.133 0.000 2.339 317 Q HA 0.158 4.496 4.340 -0.004 0.000 0.205 317 Q C 0.246 176.308 176.000 0.103 0.000 0.925 317 Q CA 0.029 55.915 55.803 0.139 0.000 0.898 317 Q CB 0.270 29.118 28.738 0.183 0.000 1.013 317 Q HN 0.617 nan 8.270 nan 0.000 0.504 318 I N 4.463 125.087 120.570 0.090 0.000 3.089 318 I HA -0.188 3.980 4.170 -0.004 0.000 0.321 318 I C 0.059 176.224 176.117 0.081 0.000 1.222 318 I CA 0.417 61.766 61.300 0.082 0.000 1.452 318 I CB -0.669 37.384 38.000 0.089 0.000 1.321 318 I HN 0.168 nan 8.210 nan 0.000 0.539 319 D N 4.333 124.779 120.400 0.077 0.000 2.372 319 D HA 0.081 4.719 4.640 -0.004 0.000 0.243 319 D C 1.019 177.365 176.300 0.078 0.000 1.121 319 D CA -0.506 53.538 54.000 0.073 0.000 0.898 319 D CB 0.380 41.221 40.800 0.068 0.000 1.202 319 D HN 0.519 nan 8.370 nan 0.000 0.428 320 S N -0.192 115.552 115.700 0.073 0.000 2.555 320 S HA -0.139 4.329 4.470 -0.004 0.000 0.230 320 S C 0.646 175.302 174.600 0.092 0.000 0.978 320 S CA 0.239 58.486 58.200 0.079 0.000 0.934 320 S CB -0.370 62.871 63.200 0.067 0.000 0.766 320 S HN 0.636 nan 8.310 nan 0.000 0.533 321 D N 0.755 121.205 120.400 0.084 0.000 2.463 321 D HA 0.051 4.689 4.640 -0.004 0.000 0.224 321 D C -0.032 176.334 176.300 0.110 0.000 1.174 321 D CA -0.621 53.431 54.000 0.087 0.000 0.829 321 D CB -0.963 39.867 40.800 0.050 0.000 0.993 321 D HN 0.222 nan 8.370 nan 0.000 0.497 322 N N 1.849 120.626 118.700 0.128 0.000 2.365 322 N HA -0.102 4.636 4.740 -0.004 0.000 0.265 322 N C 0.653 176.290 175.510 0.212 0.000 1.288 322 N CA 0.255 53.386 53.050 0.134 0.000 0.869 322 N CB 0.690 39.242 38.487 0.109 0.000 1.071 322 N HN 0.171 nan 8.380 nan 0.000 0.480 323 K N 3.305 123.808 120.400 0.171 0.000 2.442 323 K HA -0.022 4.296 4.320 -0.004 0.000 0.198 323 K C 1.150 177.936 176.600 0.309 0.000 1.042 323 K CA 0.702 57.113 56.287 0.205 0.000 0.958 323 K CB 0.295 32.856 32.500 0.102 0.000 0.766 323 K HN 0.582 nan 8.250 nan 0.000 0.474 324 L N -0.712 120.637 121.223 0.210 0.000 2.693 324 L HA 0.157 4.494 4.340 -0.004 0.000 0.235 324 L C 0.819 177.646 176.870 -0.071 0.000 1.127 324 L CA -0.001 54.903 54.840 0.106 0.000 0.914 324 L CB 0.607 42.692 42.059 0.044 0.000 1.193 324 L HN 0.349 nan 8.230 nan 0.000 0.502 325 G N 0.584 109.346 108.800 -0.063 0.000 2.143 325 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.248 325 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.248 325 G C 0.290 175.109 174.900 -0.135 0.000 0.991 325 G CA 0.184 45.101 45.100 -0.304 0.000 0.689 325 G HN 0.103 nan 8.290 nan 0.000 0.522 326 V N 1.030 120.923 119.914 -0.035 0.000 2.599 326 V HA 0.441 4.559 4.120 -0.004 0.000 0.300 326 V C 1.722 177.828 176.094 0.021 0.000 1.034 326 V CA 0.322 62.622 62.300 -0.001 0.000 1.115 326 V CB 0.782 32.627 31.823 0.037 0.000 0.934 326 V HN 0.887 nan 8.190 nan 0.000 0.485 327 G N 3.625 112.438 108.800 0.021 0.000 2.321 327 G HA2 0.235 4.193 3.960 -0.004 0.000 0.237 327 G HA3 0.235 4.193 3.960 -0.004 0.000 0.237 327 G C 0.901 175.846 174.900 0.075 0.000 1.282 327 G CA 0.286 45.410 45.100 0.040 0.000 0.886 327 G HN 1.064 nan 8.290 nan 0.000 0.528 328 S N 0.763 116.504 115.700 0.069 0.000 2.512 328 S HA 0.129 4.597 4.470 -0.004 0.000 0.216 328 S C 0.400 175.043 174.600 0.073 0.000 1.006 328 S CA -0.270 57.975 58.200 0.076 0.000 0.915 328 S CB 0.440 63.684 63.200 0.073 0.000 0.824 328 S HN 0.481 nan 8.310 nan 0.000 0.497 329 D N 2.581 123.021 120.400 0.067 0.000 2.358 329 D HA 0.387 5.024 4.640 -0.004 0.000 0.244 329 D C -0.418 175.914 176.300 0.053 0.000 1.163 329 D CA 0.045 54.081 54.000 0.061 0.000 0.945 329 D CB 0.603 41.435 40.800 0.054 0.000 1.152 329 D HN 0.153 nan 8.370 nan 0.000 0.451 330 D N -0.707 119.720 120.400 0.044 0.000 2.383 330 D HA 0.476 5.114 4.640 -0.004 0.000 0.248 330 D C -0.360 175.901 176.300 -0.064 0.000 1.170 330 D CA 0.185 54.188 54.000 0.004 0.000 0.977 330 D CB 0.843 41.693 40.800 0.083 0.000 1.120 330 D HN 0.084 nan 8.370 nan 0.000 0.481 331 T N -0.569 113.868 114.554 -0.195 0.000 2.982 331 T HA 0.478 4.825 4.350 -0.004 0.000 0.321 331 T C -1.032 173.467 174.700 -0.336 0.000 1.229 331 T CA -0.670 61.298 62.100 -0.219 0.000 1.044 331 T CB 1.445 70.179 68.868 -0.223 0.000 1.184 331 T HN 0.030 nan 8.240 nan 0.000 0.477 332 V N 1.865 121.669 119.914 -0.184 0.000 2.444 332 V HA 0.805 4.923 4.120 -0.004 0.000 0.294 332 V C 0.125 176.349 176.094 0.217 0.000 1.022 332 V CA -0.920 61.326 62.300 -0.091 0.000 0.850 332 V CB 1.431 33.118 31.823 -0.227 0.000 0.992 332 V HN 1.154 nan 8.190 nan 0.000 0.426 333 A N 4.724 127.709 122.820 0.275 0.000 2.306 333 A HA 0.879 5.197 4.320 -0.004 0.000 0.314 333 A C -0.582 177.212 177.584 0.351 0.000 1.164 333 A CA -0.482 51.741 52.037 0.309 0.000 0.822 333 A CB 1.200 20.267 19.000 0.112 0.000 1.130 333 A HN 0.822 nan 8.150 nan 0.000 0.496 334 V N 1.246 121.374 119.914 0.356 0.000 2.577 334 V HA 0.777 4.895 4.120 -0.004 0.000 0.303 334 V C 0.416 176.514 176.094 0.007 0.000 1.042 334 V CA -0.073 62.342 62.300 0.192 0.000 0.872 334 V CB 1.548 33.530 31.823 0.264 0.000 0.998 334 V HN 1.284 nan 8.190 nan 0.000 0.423 335 G N 3.369 111.923 108.800 -0.411 0.000 2.638 335 G HA2 0.783 4.741 3.960 -0.004 0.000 0.302 335 G HA3 0.783 4.741 3.960 -0.004 0.000 0.302 335 G C -1.622 172.951 174.900 -0.545 0.000 1.365 335 G CA -0.625 44.098 45.100 -0.629 0.000 0.987 335 G HN 0.815 nan 8.290 nan 0.000 0.495 336 I N 1.673 122.088 120.570 -0.257 0.000 2.447 336 I HA 0.661 4.829 4.170 -0.004 0.000 0.287 336 I C -1.337 174.748 176.117 -0.054 0.000 1.023 336 I CA -0.950 60.282 61.300 -0.114 0.000 1.083 336 I CB 1.881 39.863 38.000 -0.029 0.000 1.245 336 I HN 0.223 nan 8.210 nan 0.000 0.434 337 V N 8.055 127.973 119.914 0.007 0.000 2.443 337 V HA 0.308 4.426 4.120 -0.004 0.000 0.293 337 V C -1.024 175.135 176.094 0.109 0.000 1.021 337 V CA -0.598 61.729 62.300 0.045 0.000 0.848 337 V CB 1.490 33.353 31.823 0.066 0.000 0.998 337 V HN 0.630 nan 8.190 nan 0.000 0.424 338 Y N 5.769 126.079 120.300 0.017 0.000 2.330 338 Y HA 0.670 5.218 4.550 -0.003 0.000 0.336 338 Y C 0.128 176.087 175.900 0.098 0.000 1.036 338 Y CA -0.230 57.903 58.100 0.055 0.000 1.125 338 Y CB 1.249 39.735 38.460 0.042 0.000 1.194 338 Y HN 0.748 nan 8.280 nan 0.000 0.469 339 Q N 5.593 124.967 119.800 -0.710 0.000 2.605 339 Q HA 0.655 4.993 4.340 -0.004 0.000 0.296 339 Q C -1.869 173.822 176.000 -0.515 0.000 1.056 339 Q CA -0.895 54.633 55.803 -0.458 0.000 0.778 339 Q CB 3.053 31.669 28.738 -0.204 0.000 1.497 339 Q HN 0.694 nan 8.270 nan 0.000 0.443 340 F N 0.000 119.795 119.950 -0.258 0.000 2.286 340 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 340 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 340 F CB 0.000 39.014 39.000 0.023 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574