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 3k1b_1_D 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 0.000 177.676 177.584 0.153 0.000 1.274 1 A CA 0.000 52.108 52.037 0.119 0.000 0.836 1 A CB 0.000 19.149 19.000 0.249 0.000 0.831 2 E N 1.546 121.817 120.200 0.119 0.000 2.313 2 E HA 0.564 4.914 4.350 0.000 0.000 0.276 2 E C 0.467 177.155 176.600 0.147 0.000 1.031 2 E CA -0.089 56.385 56.400 0.123 0.000 0.857 2 E CB 0.548 30.296 29.700 0.080 0.000 1.040 2 E HN 0.647 nan 8.360 nan 0.000 0.408 3 I N 1.446 122.124 120.570 0.180 0.000 4.730 3 I HA 0.308 4.478 4.170 0.000 0.000 0.332 3 I C -0.418 175.827 176.117 0.214 0.000 1.299 3 I CA -0.536 60.879 61.300 0.192 0.000 1.294 3 I CB 0.627 38.759 38.000 0.221 0.000 1.317 3 I HN 0.310 nan 8.210 nan 0.000 0.457 4 Y N 2.134 122.468 120.300 0.057 0.000 2.442 4 Y HA 0.643 5.193 4.550 0.000 0.000 0.330 4 Y C -1.874 174.044 175.900 0.030 0.000 1.100 4 Y CA -1.046 57.076 58.100 0.037 0.000 1.034 4 Y CB 1.514 39.991 38.460 0.028 0.000 1.285 4 Y HN 0.095 nan 8.280 nan 0.000 0.440 5 N N 5.462 123.870 118.700 -0.486 0.000 2.572 5 N HA 0.434 5.174 4.740 0.000 0.000 0.287 5 N C -2.335 172.891 175.510 -0.472 0.000 1.136 5 N CA -0.580 52.284 53.050 -0.311 0.000 0.900 5 N CB 1.029 39.449 38.487 -0.111 0.000 1.484 5 N HN 0.562 nan 8.380 nan 0.000 0.526 6 K N 2.631 122.788 120.400 -0.404 0.000 2.580 6 K HA 0.301 4.621 4.320 0.000 0.000 0.258 6 K C -1.399 175.185 176.600 -0.027 0.000 0.936 6 K CA -0.471 55.675 56.287 -0.236 0.000 0.852 6 K CB 1.276 33.578 32.500 -0.330 0.000 1.329 6 K HN 0.514 nan 8.250 nan 0.000 0.430 7 D N 0.921 121.317 120.400 -0.006 0.000 2.981 7 D HA -0.086 4.554 4.640 0.000 0.000 0.213 7 D C 0.834 177.159 176.300 0.042 0.000 1.054 7 D CA 1.605 55.624 54.000 0.032 0.000 0.815 7 D CB -1.181 39.663 40.800 0.073 0.000 1.063 7 D HN 0.966 nan 8.370 nan 0.000 0.446 8 G N 0.164 108.979 108.800 0.025 0.000 2.353 8 G HA2 -0.389 3.571 3.960 0.000 0.000 0.258 8 G HA3 -0.389 3.571 3.960 0.000 0.000 0.258 8 G C 0.277 175.204 174.900 0.045 0.000 1.013 8 G CA 0.663 45.779 45.100 0.028 0.000 0.622 8 G HN 0.614 nan 8.290 nan 0.000 0.535 9 N N 0.562 119.309 118.700 0.079 0.000 2.444 9 N HA 0.566 5.306 4.740 0.000 0.000 0.262 9 N C -0.474 175.152 175.510 0.194 0.000 0.974 9 N CA -0.652 52.476 53.050 0.130 0.000 0.933 9 N CB 0.826 39.404 38.487 0.153 0.000 1.137 9 N HN 0.553 nan 8.380 nan 0.000 0.498 10 K N 1.628 122.119 120.400 0.152 0.000 2.367 10 K HA 0.500 4.820 4.320 0.000 0.000 0.263 10 K C -1.163 175.544 176.600 0.179 0.000 1.000 10 K CA -0.801 55.592 56.287 0.177 0.000 0.891 10 K CB 1.355 33.911 32.500 0.093 0.000 1.117 10 K HN 0.059 nan 8.250 nan 0.000 0.443 11 V N 2.979 123.046 119.914 0.255 0.000 2.407 11 V HA 0.204 4.324 4.120 0.000 0.000 0.278 11 V C -0.698 175.502 176.094 0.177 0.000 1.037 11 V CA -0.407 61.972 62.300 0.132 0.000 0.900 11 V CB 1.244 33.046 31.823 -0.034 0.000 0.983 11 V HN 0.868 nan 8.190 nan 0.000 0.459 12 D N 4.835 125.339 120.400 0.172 0.000 2.381 12 D HA 0.424 5.064 4.640 0.000 0.000 0.235 12 D C -0.948 175.524 176.300 0.287 0.000 1.068 12 D CA -0.466 53.637 54.000 0.172 0.000 0.832 12 D CB 1.631 42.474 40.800 0.072 0.000 1.101 12 D HN 0.350 nan 8.370 nan 0.000 0.515 13 L N 6.683 128.106 121.223 0.333 0.000 2.294 13 L HA 0.569 4.909 4.340 0.000 0.000 0.283 13 L C -1.653 175.473 176.870 0.428 0.000 1.015 13 L CA -0.574 54.548 54.840 0.469 0.000 0.831 13 L CB 0.231 42.546 42.059 0.427 0.000 1.217 13 L HN 0.468 nan 8.230 nan 0.000 0.420 14 Y N 2.868 123.160 120.300 -0.013 0.000 2.715 14 Y HA 1.008 5.558 4.550 -0.000 0.000 0.331 14 Y C 0.203 175.783 175.900 -0.533 0.000 1.197 14 Y CA -0.584 57.168 58.100 -0.580 0.000 1.079 14 Y CB 1.235 39.505 38.460 -0.316 0.000 1.298 14 Y HN 0.962 nan 8.280 nan 0.000 0.477 15 G N 0.919 109.237 108.800 -0.804 0.000 2.250 15 G HA2 0.339 4.299 3.960 0.000 0.000 0.252 15 G HA3 0.339 4.299 3.960 0.000 0.000 0.252 15 G C -1.917 172.917 174.900 -0.110 0.000 1.325 15 G CA -0.494 44.344 45.100 -0.438 0.000 1.091 15 G HN 1.101 nan 8.290 nan 0.000 0.476 16 K N -1.264 119.202 120.400 0.110 0.000 2.571 16 K HA 0.785 5.105 4.320 0.000 0.000 0.289 16 K C -0.848 175.823 176.600 0.118 0.000 1.028 16 K CA -0.463 55.950 56.287 0.211 0.000 0.895 16 K CB 1.627 34.172 32.500 0.074 0.000 1.534 16 K HN 1.913 nan 8.250 nan 0.000 0.421 17 A N 0.883 123.784 122.820 0.134 0.000 2.287 17 A HA 0.585 4.905 4.320 0.000 0.000 0.317 17 A C -0.996 176.565 177.584 -0.039 0.000 1.220 17 A CA -0.737 51.299 52.037 -0.003 0.000 0.835 17 A CB 1.102 20.100 19.000 -0.003 0.000 1.180 17 A HN 0.321 nan 8.150 nan 0.000 0.500 18 V N 3.265 123.063 119.914 -0.194 0.000 2.327 18 V HA 0.377 4.497 4.120 0.000 0.000 0.272 18 V C 0.895 176.973 176.094 -0.027 0.000 1.019 18 V CA -0.205 62.015 62.300 -0.134 0.000 0.814 18 V CB 1.327 32.956 31.823 -0.323 0.000 1.040 18 V HN 1.129 nan 8.190 nan 0.000 0.440 19 G N 4.986 113.801 108.800 0.025 0.000 2.563 19 G HA2 0.357 4.317 3.960 0.000 0.000 0.295 19 G HA3 0.357 4.317 3.960 0.000 0.000 0.295 19 G C -0.544 174.415 174.900 0.099 0.000 0.874 19 G CA 0.165 45.298 45.100 0.056 0.000 1.642 19 G HN 0.412 nan 8.290 nan 0.000 0.483 20 L N 2.003 123.320 121.223 0.157 0.000 2.332 20 L HA 0.859 5.199 4.340 0.000 0.000 0.269 20 L C -0.512 176.449 176.870 0.153 0.000 1.016 20 L CA -1.490 53.453 54.840 0.171 0.000 0.809 20 L CB 2.009 44.194 42.059 0.212 0.000 1.280 20 L HN 0.619 nan 8.230 nan 0.000 0.447 21 H N 1.121 120.216 119.070 0.042 0.000 3.153 21 H HA 0.444 5.000 4.556 0.000 0.000 0.323 21 H C -1.780 173.663 175.328 0.191 0.000 1.096 21 H CA -0.535 55.516 56.048 0.005 0.000 1.385 21 H CB 0.758 30.603 29.762 0.138 0.000 2.027 21 H HN 0.453 nan 8.280 nan 0.000 0.499 22 Y N 3.289 123.537 120.300 -0.087 0.000 2.419 22 Y HA 0.449 4.999 4.550 -0.000 0.000 0.328 22 Y C -0.635 175.237 175.900 -0.046 0.000 1.162 22 Y CA -1.007 57.165 58.100 0.120 0.000 1.174 22 Y CB 0.893 39.359 38.460 0.010 0.000 1.228 22 Y HN 0.459 nan 8.280 nan 0.000 0.473 23 F N 0.751 120.928 119.950 0.379 0.000 2.500 23 F HA 0.496 5.023 4.527 0.000 0.000 0.349 23 F C -0.224 175.664 175.800 0.148 0.000 1.127 23 F CA -0.524 57.619 58.000 0.239 0.000 0.998 23 F CB 1.631 40.744 39.000 0.189 0.000 1.237 23 F HN 0.205 nan 8.300 nan 0.000 0.439 24 S N 2.227 118.028 115.700 0.169 0.000 2.536 24 S HA 0.495 4.965 4.470 0.000 0.000 0.287 24 S C -0.755 173.896 174.600 0.085 0.000 1.101 24 S CA -1.174 57.088 58.200 0.103 0.000 0.950 24 S CB 1.987 65.204 63.200 0.029 0.000 1.056 24 S HN 0.579 nan 8.310 nan 0.000 0.481 25 K N 1.179 121.625 120.400 0.078 0.000 2.237 25 K HA 0.624 4.944 4.320 0.000 0.000 0.270 25 K C 1.089 177.716 176.600 0.045 0.000 1.015 25 K CA 0.109 56.439 56.287 0.072 0.000 0.949 25 K CB -0.017 32.521 32.500 0.064 0.000 0.976 25 K HN 0.726 nan 8.250 nan 0.000 0.472 26 G N 2.672 111.498 108.800 0.044 0.000 2.660 26 G HA2 -0.456 3.504 3.960 0.000 0.000 0.321 26 G HA3 -0.456 3.504 3.960 0.000 0.000 0.321 26 G C 0.723 175.631 174.900 0.012 0.000 1.246 26 G CA 0.757 45.873 45.100 0.026 0.000 1.000 26 G HN 0.811 nan 8.290 nan 0.000 0.550 27 N N 2.665 121.364 118.700 -0.001 0.000 2.521 27 N HA 0.202 4.942 4.740 0.000 0.000 0.188 27 N C 2.162 177.657 175.510 -0.025 0.000 1.146 27 N CA 1.933 54.974 53.050 -0.015 0.000 0.893 27 N CB -0.737 37.737 38.487 -0.022 0.000 0.975 27 N HN 1.815 nan 8.380 nan 0.000 0.451 28 G N 1.069 109.860 108.800 -0.016 0.000 2.391 28 G HA2 -0.487 3.473 3.960 0.000 0.000 0.261 28 G HA3 -0.487 3.473 3.960 0.000 0.000 0.261 28 G C 1.056 175.926 174.900 -0.050 0.000 0.985 28 G CA 1.544 46.628 45.100 -0.027 0.000 0.638 28 G HN 0.708 nan 8.290 nan 0.000 0.562 29 E N 0.245 120.414 120.200 -0.052 0.000 2.077 29 E HA -0.155 4.195 4.350 0.000 0.000 0.193 29 E C 1.626 178.182 176.600 -0.074 0.000 0.989 29 E CA 1.137 57.496 56.400 -0.069 0.000 0.800 29 E CB -0.364 29.297 29.700 -0.064 0.000 0.746 29 E HN 0.502 nan 8.360 nan 0.000 0.452 30 N N 1.113 119.779 118.700 -0.056 0.000 3.091 30 N HA 0.007 4.747 4.740 0.000 0.000 0.301 30 N C -0.986 174.500 175.510 -0.040 0.000 1.325 30 N CA 0.387 53.405 53.050 -0.052 0.000 1.143 30 N CB 0.205 38.669 38.487 -0.038 0.000 1.450 30 N HN 0.360 nan 8.380 nan 0.000 0.542 31 S N -0.548 115.117 115.700 -0.058 0.000 2.998 31 S HA 0.208 4.678 4.470 0.000 0.000 0.323 31 S C 0.423 174.977 174.600 -0.077 0.000 1.141 31 S CA -0.717 57.456 58.200 -0.046 0.000 0.873 31 S CB 0.708 63.883 63.200 -0.042 0.000 1.315 31 S HN 0.262 nan 8.310 nan 0.000 0.637 32 Y N 0.120 120.272 120.300 -0.248 0.000 2.441 32 Y HA 0.453 5.003 4.550 0.000 0.000 0.288 32 Y C 1.839 177.461 175.900 -0.464 0.000 1.118 32 Y CA 1.209 59.102 58.100 -0.346 0.000 1.215 32 Y CB -0.333 37.861 38.460 -0.444 0.000 1.118 32 Y HN 0.742 nan 8.280 nan 0.000 0.547 33 G N -0.720 107.803 108.800 -0.461 0.000 2.798 33 G HA2 0.456 4.416 3.960 0.000 0.000 0.200 33 G HA3 0.456 4.416 3.960 0.000 0.000 0.200 33 G C 0.576 175.244 174.900 -0.386 0.000 1.092 33 G CA 0.482 45.155 45.100 -0.712 0.000 0.800 33 G HN 0.791 nan 8.290 nan 0.000 0.566 34 G N -0.341 108.324 108.800 -0.225 0.000 2.295 34 G HA2 0.267 4.227 3.960 0.000 0.000 0.155 34 G HA3 0.267 4.227 3.960 0.000 0.000 0.155 34 G C -1.595 173.330 174.900 0.043 0.000 1.307 34 G CA 0.194 45.285 45.100 -0.015 0.000 1.140 34 G HN 0.952 nan 8.290 nan 0.000 0.470 35 N N -0.094 118.651 118.700 0.075 0.000 5.360 35 N HA 0.592 5.332 4.740 0.000 0.000 0.154 35 N C -0.609 174.775 175.510 -0.209 0.000 1.009 35 N CA 1.159 54.179 53.050 -0.050 0.000 1.167 35 N CB 1.068 39.523 38.487 -0.053 0.000 1.517 35 N HN 2.661 nan 8.380 nan 0.000 0.911 36 G N 2.089 110.586 108.800 -0.505 0.000 2.465 36 G HA2 0.048 4.008 3.960 0.000 0.000 0.681 36 G HA3 0.048 4.008 3.960 0.000 0.000 0.681 36 G C -0.947 173.351 174.900 -1.003 0.000 1.340 36 G CA -0.292 44.446 45.100 -0.603 0.000 0.884 36 G HN 0.837 nan 8.290 nan 0.000 0.650 37 D N -0.192 119.746 120.400 -0.771 0.000 2.631 37 D HA 0.186 4.826 4.640 0.000 0.000 0.225 37 D C 1.325 177.403 176.300 -0.371 0.000 1.189 37 D CA 0.666 54.434 54.000 -0.387 0.000 0.871 37 D CB 0.267 41.051 40.800 -0.027 0.000 1.224 37 D HN 0.355 nan 8.370 nan 0.000 0.510 38 M N 0.803 120.266 119.600 -0.228 0.000 2.204 38 M HA 0.049 4.529 4.480 0.000 0.000 0.407 38 M C -0.104 176.214 176.300 0.030 0.000 0.920 38 M CA -0.159 55.002 55.300 -0.232 0.000 1.037 38 M CB -0.732 31.553 32.600 -0.525 0.000 2.010 38 M HN 0.307 nan 8.290 nan 0.000 0.674 39 T N 3.313 117.929 114.554 0.103 0.000 2.510 39 T HA -0.047 4.303 4.350 0.000 0.000 0.218 39 T C -0.280 174.600 174.700 0.299 0.000 1.031 39 T CA 1.260 63.466 62.100 0.178 0.000 1.169 39 T CB -0.528 68.397 68.868 0.096 0.000 1.007 39 T HN 0.435 nan 8.240 nan 0.000 0.462 40 Y N -0.008 120.299 120.300 0.011 0.000 3.044 40 Y HA 0.813 5.363 4.550 -0.000 0.000 0.295 40 Y C -1.015 174.919 175.900 0.057 0.000 1.754 40 Y CA -1.703 56.416 58.100 0.032 0.000 1.082 40 Y CB 0.655 39.121 38.460 0.011 0.000 1.973 40 Y HN 0.826 nan 8.280 nan 0.000 0.427 41 A N 0.956 123.586 122.820 -0.316 0.000 2.573 41 A HA 0.752 5.072 4.320 0.000 0.000 0.299 41 A C -1.784 175.825 177.584 0.043 0.000 1.060 41 A CA -0.941 50.978 52.037 -0.197 0.000 0.736 41 A CB 1.503 20.479 19.000 -0.040 0.000 1.280 41 A HN 0.630 nan 8.150 nan 0.000 0.401 42 R N 0.081 120.571 120.500 -0.017 0.000 2.668 42 R HA 0.880 5.220 4.340 0.000 0.000 0.279 42 R C -1.327 174.995 176.300 0.037 0.000 0.976 42 R CA -0.861 55.244 56.100 0.008 0.000 0.978 42 R CB 1.396 31.630 30.300 -0.109 0.000 1.133 42 R HN 0.805 nan 8.270 nan 0.000 0.484 43 L N -0.541 120.677 121.223 -0.008 0.000 2.506 43 L HA 0.788 5.128 4.340 0.000 0.000 0.257 43 L C -0.563 176.121 176.870 -0.310 0.000 0.964 43 L CA -0.010 54.822 54.840 -0.014 0.000 0.836 43 L CB 2.488 44.728 42.059 0.301 0.000 1.384 43 L HN 0.765 nan 8.230 nan 0.000 0.410 44 G N 1.701 110.334 108.800 -0.278 0.000 2.322 44 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 44 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 44 G C -2.179 173.022 174.900 0.501 0.000 1.369 44 G CA -0.215 44.790 45.100 -0.159 0.000 0.821 44 G HN 0.949 nan 8.290 nan 0.000 0.536 45 F N -0.506 119.876 119.950 0.719 0.000 2.617 45 F HA 0.697 5.224 4.527 -0.000 0.000 0.325 45 F C -0.417 175.596 175.800 0.354 0.000 1.179 45 F CA -2.037 56.289 58.000 0.543 0.000 0.965 45 F CB 1.672 40.899 39.000 0.378 0.000 1.232 45 F HN 0.263 nan 8.300 nan 0.000 0.461 46 K N 3.778 124.383 120.400 0.341 0.000 2.206 46 K HA 0.463 4.783 4.320 0.000 0.000 0.268 46 K C 0.157 176.879 176.600 0.204 0.000 1.111 46 K CA -0.224 56.170 56.287 0.179 0.000 0.955 46 K CB 1.100 33.552 32.500 -0.079 0.000 1.406 46 K HN 0.968 nan 8.250 nan 0.000 0.427 47 G N 2.110 111.069 108.800 0.265 0.000 2.356 47 G HA2 0.291 4.251 3.960 0.000 0.000 0.322 47 G HA3 0.291 4.251 3.960 0.000 0.000 0.322 47 G C -0.894 174.104 174.900 0.164 0.000 1.125 47 G CA -0.283 44.914 45.100 0.161 0.000 0.885 47 G HN 0.537 nan 8.290 nan 0.000 0.467 48 E N -0.135 120.139 120.200 0.123 0.000 2.392 48 E HA 0.671 5.021 4.350 0.000 0.000 0.269 48 E C -1.467 175.183 176.600 0.084 0.000 0.924 48 E CA -0.813 55.654 56.400 0.111 0.000 0.784 48 E CB 2.521 32.264 29.700 0.073 0.000 1.292 48 E HN 0.403 nan 8.360 nan 0.000 0.447 49 T N 2.118 116.716 114.554 0.073 0.000 3.509 49 T HA 0.116 4.466 4.350 0.000 0.000 0.330 49 T C -1.239 173.488 174.700 0.045 0.000 0.851 49 T CA -0.476 61.660 62.100 0.061 0.000 1.057 49 T CB 0.688 69.595 68.868 0.064 0.000 1.023 49 T HN 0.454 nan 8.240 nan 0.000 0.470 50 Q N 4.917 124.732 119.800 0.025 0.000 2.318 50 Q HA 0.094 4.434 4.340 0.000 0.000 0.270 50 Q C 1.424 177.434 176.000 0.017 0.000 1.237 50 Q CA 0.039 55.846 55.803 0.007 0.000 0.937 50 Q CB 0.217 28.950 28.738 -0.009 0.000 1.375 50 Q HN 0.754 nan 8.270 nan 0.000 0.452 51 I N 1.438 122.025 120.570 0.029 0.000 2.076 51 I HA -0.355 3.815 4.170 0.000 0.000 0.237 51 I C 1.369 177.504 176.117 0.029 0.000 1.059 51 I CA 1.528 62.852 61.300 0.039 0.000 1.317 51 I CB -0.389 37.648 38.000 0.062 0.000 1.037 51 I HN 0.633 nan 8.210 nan 0.000 0.398 52 N N -1.058 117.653 118.700 0.020 0.000 3.383 52 N HA 0.130 4.870 4.740 0.000 0.000 0.296 52 N C 0.695 176.181 175.510 -0.040 0.000 1.501 52 N CA 0.065 53.115 53.050 0.001 0.000 0.768 52 N CB 0.131 38.632 38.487 0.023 0.000 2.751 52 N HN -0.116 nan 8.380 nan 0.000 0.490 53 S N -0.905 114.754 115.700 -0.068 0.000 2.503 53 S HA 0.204 4.674 4.470 0.000 0.000 0.217 53 S C -0.134 174.370 174.600 -0.159 0.000 0.999 53 S CA 0.382 58.529 58.200 -0.088 0.000 0.914 53 S CB -0.071 63.091 63.200 -0.063 0.000 0.782 53 S HN 0.555 nan 8.310 nan 0.000 0.520 54 D N -0.041 120.198 120.400 -0.268 0.000 2.434 54 D HA 0.172 4.812 4.640 0.000 0.000 0.288 54 D C 0.040 176.049 176.300 -0.485 0.000 1.083 54 D CA -0.132 53.558 54.000 -0.516 0.000 0.903 54 D CB 0.087 40.294 40.800 -0.989 0.000 1.476 54 D HN 0.174 nan 8.370 nan 0.000 0.502 55 L N 2.042 123.099 121.223 -0.277 0.000 2.367 55 L HA 0.223 4.563 4.340 0.000 0.000 0.275 55 L C -0.276 176.577 176.870 -0.027 0.000 1.129 55 L CA 0.966 55.796 54.840 -0.016 0.000 0.839 55 L CB 1.154 43.290 42.059 0.129 0.000 1.133 55 L HN -0.187 nan 8.230 nan 0.000 0.453 56 T N 3.254 117.801 114.554 -0.012 0.000 2.876 56 T HA 0.648 4.998 4.350 0.000 0.000 0.289 56 T C -0.101 174.622 174.700 0.038 0.000 1.014 56 T CA -0.516 61.569 62.100 -0.025 0.000 0.986 56 T CB 1.611 70.414 68.868 -0.108 0.000 1.021 56 T HN 0.737 nan 8.240 nan 0.000 0.458 57 G N 1.965 110.814 108.800 0.082 0.000 2.356 57 G HA2 0.699 4.659 3.960 0.000 0.000 0.322 57 G HA3 0.699 4.659 3.960 0.000 0.000 0.322 57 G C -1.096 173.955 174.900 0.253 0.000 1.125 57 G CA -0.745 44.460 45.100 0.176 0.000 0.885 57 G HN 0.784 nan 8.290 nan 0.000 0.467 58 Y N -0.308 119.994 120.300 0.004 0.000 2.644 58 Y HA 0.871 5.421 4.550 0.000 0.000 0.338 58 Y C 0.275 176.155 175.900 -0.034 0.000 1.119 58 Y CA -1.331 56.760 58.100 -0.015 0.000 1.060 58 Y CB 1.742 40.173 38.460 -0.049 0.000 1.294 58 Y HN 0.826 nan 8.280 nan 0.000 0.472 59 G N 0.325 109.121 108.800 -0.007 0.000 2.870 59 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 59 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 59 G C -1.944 172.987 174.900 0.052 0.000 1.324 59 G CA -1.026 44.026 45.100 -0.080 0.000 0.808 59 G HN 0.831 nan 8.290 nan 0.000 0.535 60 Q N -1.335 118.621 119.800 0.260 0.000 3.370 60 Q HA 0.283 4.623 4.340 0.000 0.000 0.165 60 Q C -2.417 173.774 176.000 0.318 0.000 0.925 60 Q CA -0.295 55.705 55.803 0.329 0.000 1.332 60 Q CB -0.017 29.015 28.738 0.491 0.000 1.506 60 Q HN 0.879 nan 8.270 nan 0.000 0.643 61 W N 3.976 125.107 121.300 -0.281 0.000 2.781 61 W HA 0.864 5.524 4.660 0.000 0.000 0.345 61 W C -1.436 174.987 176.519 -0.161 0.000 1.085 61 W CA -0.485 56.674 57.345 -0.310 0.000 1.198 61 W CB 1.675 30.686 29.460 -0.748 0.000 1.423 61 W HN 0.679 nan 8.180 nan 0.000 0.532 62 E N 4.382 124.012 120.200 -0.950 0.000 2.451 62 E HA 0.202 4.552 4.350 0.000 0.000 0.295 62 E C -2.500 173.573 176.600 -0.878 0.000 0.966 62 E CA -0.580 55.307 56.400 -0.854 0.000 0.808 62 E CB 1.638 31.168 29.700 -0.284 0.000 1.242 62 E HN 0.502 nan 8.360 nan 0.000 0.412 63 Y N 2.834 122.537 120.300 -0.997 0.000 2.634 63 Y HA 0.563 5.113 4.550 -0.000 0.000 0.340 63 Y C -1.268 174.397 175.900 -0.392 0.000 1.058 63 Y CA -0.843 56.804 58.100 -0.756 0.000 1.081 63 Y CB 2.119 40.021 38.460 -0.931 0.000 1.295 63 Y HN 0.636 nan 8.280 nan 0.000 0.487 64 N N 2.057 120.246 118.700 -0.852 0.000 2.410 64 N HA 0.441 5.181 4.740 0.000 0.000 0.287 64 N C -2.203 172.995 175.510 -0.520 0.000 1.044 64 N CA -0.338 52.469 53.050 -0.405 0.000 0.881 64 N CB 0.732 38.991 38.487 -0.380 0.000 1.405 64 N HN 0.411 nan 8.380 nan 0.000 0.490 65 F N 1.268 121.212 119.950 -0.009 0.000 2.469 65 F HA 0.451 4.978 4.527 0.000 0.000 0.332 65 F C 0.742 176.591 175.800 0.082 0.000 1.103 65 F CA -0.965 57.080 58.000 0.074 0.000 0.979 65 F CB 1.563 40.649 39.000 0.144 0.000 1.137 65 F HN 0.170 nan 8.300 nan 0.000 0.463 66 Q N 1.131 121.062 119.800 0.218 0.000 2.221 66 Q HA 0.393 4.733 4.340 0.000 0.000 0.242 66 Q C 0.636 176.731 176.000 0.159 0.000 0.940 66 Q CA -0.124 55.783 55.803 0.174 0.000 0.896 66 Q CB 1.849 30.621 28.738 0.058 0.000 1.226 66 Q HN 0.998 nan 8.270 nan 0.000 0.463 67 G N 0.516 109.397 108.800 0.135 0.000 3.342 67 G HA2 -0.063 3.897 3.960 0.000 0.000 0.252 67 G HA3 -0.063 3.897 3.960 0.000 0.000 0.252 67 G C 0.429 175.362 174.900 0.055 0.000 1.011 67 G CA -0.198 44.956 45.100 0.092 0.000 0.869 67 G HN 0.610 nan 8.290 nan 0.000 0.514 68 N N 0.190 118.911 118.700 0.034 0.000 2.383 68 N HA 0.109 4.849 4.740 0.000 0.000 0.192 68 N C 0.107 175.615 175.510 -0.003 0.000 1.141 68 N CA -0.308 52.740 53.050 -0.003 0.000 0.851 68 N CB 0.027 38.483 38.487 -0.051 0.000 0.976 68 N HN 0.032 nan 8.380 nan 0.000 0.465 69 N N -0.341 118.368 118.700 0.016 0.000 2.477 69 N HA 0.382 5.122 4.740 0.000 0.000 0.284 69 N C -0.376 175.146 175.510 0.020 0.000 1.182 69 N CA -0.636 52.423 53.050 0.015 0.000 0.949 69 N CB 1.495 39.998 38.487 0.026 0.000 1.204 69 N HN 0.275 nan 8.380 nan 0.000 0.526 70 S N -0.766 114.943 115.700 0.015 0.000 2.758 70 S HA 0.364 4.834 4.470 0.000 0.000 0.292 70 S C 0.376 174.988 174.600 0.020 0.000 1.131 70 S CA -0.488 57.721 58.200 0.015 0.000 0.997 70 S CB 1.154 64.359 63.200 0.008 0.000 1.111 70 S HN 0.538 nan 8.310 nan 0.000 0.552 71 E N -0.129 120.082 120.200 0.018 0.000 2.479 71 E HA 0.201 4.551 4.350 0.000 0.000 0.193 71 E C 1.128 177.738 176.600 0.018 0.000 1.049 71 E CA 0.103 56.515 56.400 0.021 0.000 0.870 71 E CB 0.068 29.779 29.700 0.019 0.000 0.944 71 E HN 0.714 nan 8.360 nan 0.000 0.492 72 G N 0.909 109.717 108.800 0.013 0.000 2.975 72 G HA2 0.297 4.257 3.960 0.000 0.000 0.159 72 G HA3 0.297 4.257 3.960 0.000 0.000 0.159 72 G C 1.105 176.010 174.900 0.009 0.000 1.525 72 G CA 0.163 45.269 45.100 0.009 0.000 1.075 72 G HN 0.183 nan 8.290 nan 0.000 0.574 73 A N 1.272 124.094 122.820 0.004 0.000 1.941 73 A HA -0.256 4.064 4.320 0.000 0.000 0.220 73 A C 1.979 179.565 177.584 0.004 0.000 1.407 73 A CA 3.009 55.047 52.037 0.001 0.000 0.766 73 A CB -1.380 17.618 19.000 -0.004 0.000 0.838 73 A HN 0.730 nan 8.150 nan 0.000 0.482 74 D N 0.495 120.896 120.400 0.000 0.000 2.417 74 D HA -0.006 4.634 4.640 0.000 0.000 0.225 74 D C 1.441 177.747 176.300 0.011 0.000 0.983 74 D CA 1.282 55.282 54.000 -0.001 0.000 0.949 74 D CB -0.923 39.872 40.800 -0.008 0.000 0.879 74 D HN 0.684 nan 8.370 nan 0.000 0.520 75 A N 0.502 123.333 122.820 0.019 0.000 2.077 75 A HA -0.336 3.984 4.320 0.000 0.000 0.227 75 A C 2.015 179.627 177.584 0.047 0.000 1.316 75 A CA 2.337 54.396 52.037 0.036 0.000 0.701 75 A CB -0.455 18.569 19.000 0.040 0.000 0.829 75 A HN 0.470 nan 8.150 nan 0.000 0.512 76 Q N -1.716 118.104 119.800 0.032 0.000 2.140 76 Q HA 0.089 4.429 4.340 0.000 0.000 0.227 76 Q C -0.357 175.646 176.000 0.004 0.000 0.798 76 Q CA 0.348 56.173 55.803 0.035 0.000 0.987 76 Q CB 0.640 29.401 28.738 0.038 0.000 1.161 76 Q HN 0.661 nan 8.270 nan 0.000 0.480 77 T N -0.349 114.199 114.554 -0.010 0.000 2.913 77 T HA 0.394 4.744 4.350 0.000 0.000 0.297 77 T C 1.195 175.865 174.700 -0.049 0.000 1.029 77 T CA 0.713 62.792 62.100 -0.036 0.000 1.104 77 T CB 1.296 70.140 68.868 -0.040 0.000 0.964 77 T HN 0.466 nan 8.240 nan 0.000 0.532 78 G N 2.134 110.886 108.800 -0.080 0.000 2.199 78 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 78 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 78 G C 0.024 174.838 174.900 -0.143 0.000 0.982 78 G CA -0.532 44.505 45.100 -0.104 0.000 0.632 78 G HN 0.676 nan 8.290 nan 0.000 0.529 79 N N 1.712 120.327 118.700 -0.143 0.000 2.419 79 N HA 0.544 5.284 4.740 0.000 0.000 0.264 79 N C 0.181 175.478 175.510 -0.354 0.000 1.031 79 N CA 0.094 52.989 53.050 -0.258 0.000 0.951 79 N CB 1.176 39.600 38.487 -0.105 0.000 1.101 79 N HN 0.753 nan 8.380 nan 0.000 0.488 80 K N -0.314 119.677 120.400 -0.682 0.000 2.522 80 K HA 0.430 4.750 4.320 0.000 0.000 0.275 80 K C -1.005 175.081 176.600 -0.857 0.000 1.006 80 K CA -0.692 55.251 56.287 -0.574 0.000 0.890 80 K CB 0.767 33.076 32.500 -0.318 0.000 1.475 80 K HN 0.090 nan 8.250 nan 0.000 0.441 81 T N 1.532 115.963 114.554 -0.204 0.000 2.749 81 T HA 0.263 4.613 4.350 0.000 0.000 0.295 81 T C 0.907 175.498 174.700 -0.181 0.000 0.936 81 T CA -0.258 61.842 62.100 0.000 0.000 1.060 81 T CB 0.763 69.772 68.868 0.235 0.000 0.904 81 T HN 0.488 nan 8.240 nan 0.000 0.500 82 R N 2.692 123.029 120.500 -0.271 0.000 2.062 82 R HA 0.352 4.692 4.340 0.000 0.000 0.218 82 R C 0.036 176.183 176.300 -0.255 0.000 1.161 82 R CA 0.537 56.474 56.100 -0.273 0.000 0.994 82 R CB 0.234 30.375 30.300 -0.264 0.000 0.888 82 R HN 0.425 nan 8.270 nan 0.000 0.442 83 L N -0.191 120.898 121.223 -0.223 0.000 2.362 83 L HA 0.652 4.992 4.340 0.000 0.000 0.271 83 L C -1.285 175.542 176.870 -0.071 0.000 1.002 83 L CA -0.849 53.876 54.840 -0.192 0.000 0.818 83 L CB 2.315 44.318 42.059 -0.092 0.000 1.298 83 L HN 0.089 nan 8.230 nan 0.000 0.420 84 A N 3.939 126.733 122.820 -0.043 0.000 2.500 84 A HA 0.809 5.129 4.320 0.000 0.000 0.291 84 A C -1.136 176.641 177.584 0.322 0.000 1.048 84 A CA -0.412 51.764 52.037 0.233 0.000 0.791 84 A CB 0.785 19.962 19.000 0.296 0.000 1.309 84 A HN 0.718 nan 8.150 nan 0.000 0.397 85 F N -0.405 119.580 119.950 0.058 0.000 2.829 85 F HA 0.792 5.319 4.527 -0.000 0.000 0.319 85 F C -0.348 175.450 175.800 -0.002 0.000 1.153 85 F CA -0.841 57.174 58.000 0.024 0.000 0.912 85 F CB 0.645 39.631 39.000 -0.024 0.000 1.292 85 F HN 1.124 nan 8.300 nan 0.000 0.447 86 A N 0.624 123.408 122.820 -0.060 0.000 2.387 86 A HA 1.060 5.380 4.320 0.000 0.000 0.303 86 A C -0.350 177.048 177.584 -0.310 0.000 1.145 86 A CA -0.629 51.273 52.037 -0.225 0.000 0.801 86 A CB 1.471 20.485 19.000 0.024 0.000 1.342 86 A HN 2.049 nan 8.150 nan 0.000 0.440 87 G N -1.097 107.544 108.800 -0.266 0.000 2.489 87 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 87 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 87 G C -1.899 173.329 174.900 0.546 0.000 1.487 87 G CA -0.709 44.462 45.100 0.118 0.000 0.795 87 G HN 0.840 nan 8.290 nan 0.000 0.513 88 L N 0.262 121.791 121.223 0.510 0.000 2.362 88 L HA 0.583 4.923 4.340 0.000 0.000 0.275 88 L C -0.048 176.966 176.870 0.240 0.000 0.998 88 L CA -0.909 54.131 54.840 0.334 0.000 0.820 88 L CB 2.393 44.581 42.059 0.216 0.000 1.270 88 L HN 0.340 nan 8.230 nan 0.000 0.415 89 K N 2.382 122.813 120.400 0.050 0.000 2.227 89 K HA 0.398 4.718 4.320 0.000 0.000 0.280 89 K C -1.506 175.146 176.600 0.087 0.000 1.041 89 K CA -0.355 55.927 56.287 -0.009 0.000 0.905 89 K CB 1.223 33.612 32.500 -0.185 0.000 1.068 89 K HN 0.400 nan 8.250 nan 0.000 0.470 90 Y N 3.052 123.357 120.300 0.008 0.000 2.333 90 Y HA 0.338 4.888 4.550 0.000 0.000 0.324 90 Y C 0.359 176.271 175.900 0.022 0.000 1.033 90 Y CA 0.168 58.278 58.100 0.017 0.000 1.224 90 Y CB 0.743 39.221 38.460 0.030 0.000 1.120 90 Y HN 0.899 nan 8.280 nan 0.000 0.457 91 A N 3.621 126.134 122.820 -0.513 0.000 5.123 91 A HA -0.356 3.964 4.320 0.000 0.000 0.337 91 A C 0.608 178.164 177.584 -0.046 0.000 1.775 91 A CA 2.345 54.209 52.037 -0.289 0.000 0.704 91 A CB -1.538 17.382 19.000 -0.133 0.000 1.426 91 A HN 0.707 nan 8.150 nan 0.000 0.391 92 D N -1.425 119.029 120.400 0.090 0.000 2.594 92 D HA 0.369 5.009 4.640 0.000 0.000 0.256 92 D C 1.220 177.641 176.300 0.202 0.000 1.393 92 D CA 0.681 54.748 54.000 0.110 0.000 0.797 92 D CB 0.295 41.173 40.800 0.129 0.000 1.110 92 D HN 0.431 nan 8.370 nan 0.000 0.495 93 V N -0.791 119.281 119.914 0.265 0.000 2.488 93 V HA 0.384 4.504 4.120 0.000 0.000 0.246 93 V C 1.554 177.690 176.094 0.071 0.000 1.046 93 V CA 1.280 63.747 62.300 0.278 0.000 1.053 93 V CB -0.422 31.561 31.823 0.267 0.000 0.679 93 V HN 0.338 nan 8.190 nan 0.000 0.458 94 G N -0.217 108.654 108.800 0.118 0.000 2.384 94 G HA2 0.342 4.302 3.960 0.000 0.000 0.150 94 G HA3 0.342 4.302 3.960 0.000 0.000 0.150 94 G C -0.509 174.516 174.900 0.208 0.000 1.269 94 G CA 0.386 45.563 45.100 0.129 0.000 1.094 94 G HN 1.225 nan 8.290 nan 0.000 0.467 95 S N -1.126 114.786 115.700 0.354 0.000 2.565 95 S HA 0.841 5.311 4.470 0.000 0.000 0.269 95 S C -1.519 173.409 174.600 0.547 0.000 1.153 95 S CA 0.220 58.622 58.200 0.336 0.000 0.835 95 S CB 1.812 65.111 63.200 0.165 0.000 1.122 95 S HN 2.175 nan 8.310 nan 0.000 0.462 96 F N 1.625 121.770 119.950 0.324 0.000 2.725 96 F HA 0.588 5.115 4.527 -0.000 0.000 0.309 96 F C -2.223 173.751 175.800 0.290 0.000 1.132 96 F CA -0.400 57.794 58.000 0.323 0.000 0.957 96 F CB 1.470 40.622 39.000 0.254 0.000 1.286 96 F HN 1.032 nan 8.300 nan 0.000 0.440 97 D N 2.491 123.167 120.400 0.459 0.000 2.755 97 D HA 0.248 4.888 4.640 0.000 0.000 0.277 97 D C -2.213 174.228 176.300 0.236 0.000 1.261 97 D CA -0.441 53.807 54.000 0.414 0.000 0.759 97 D CB 2.484 43.391 40.800 0.177 0.000 1.279 97 D HN 0.666 nan 8.370 nan 0.000 0.420 98 Y N -0.042 120.421 120.300 0.273 0.000 2.376 98 Y HA 0.506 5.056 4.550 0.000 0.000 0.321 98 Y C -0.612 175.439 175.900 0.253 0.000 1.189 98 Y CA 0.662 58.905 58.100 0.238 0.000 1.069 98 Y CB 1.352 39.986 38.460 0.289 0.000 1.292 98 Y HN 1.073 nan 8.280 nan 0.000 0.430 99 G N 4.476 112.999 108.800 -0.461 0.000 2.373 99 G HA2 0.129 4.089 3.960 0.000 0.000 0.250 99 G HA3 0.129 4.089 3.960 0.000 0.000 0.250 99 G C -1.945 172.778 174.900 -0.295 0.000 1.304 99 G CA -1.301 43.643 45.100 -0.261 0.000 0.948 99 G HN 0.651 nan 8.290 nan 0.000 0.474 100 R N 0.922 121.288 120.500 -0.224 0.000 2.207 100 R HA 0.590 4.930 4.340 0.000 0.000 0.334 100 R C -0.740 175.273 176.300 -0.479 0.000 1.013 100 R CA -0.461 55.470 56.100 -0.281 0.000 0.858 100 R CB 0.631 30.811 30.300 -0.199 0.000 1.094 100 R HN 0.579 nan 8.270 nan 0.000 0.457 101 N N 2.188 120.620 118.700 -0.446 0.000 2.934 101 N HA 0.191 4.931 4.740 0.000 0.000 0.253 101 N C -1.323 174.092 175.510 -0.158 0.000 1.466 101 N CA -0.663 52.107 53.050 -0.468 0.000 0.858 101 N CB 0.712 38.823 38.487 -0.627 0.000 1.459 101 N HN 0.259 nan 8.380 nan 0.000 0.532 102 Y N -0.408 119.801 120.300 -0.152 0.000 2.394 102 Y HA 0.348 4.898 4.550 0.000 0.000 0.351 102 Y C 1.631 177.541 175.900 0.017 0.000 1.272 102 Y CA 0.198 58.281 58.100 -0.029 0.000 1.508 102 Y CB 0.335 38.878 38.460 0.139 0.000 1.369 102 Y HN 0.462 nan 8.280 nan 0.000 0.639 103 G N -0.601 108.333 108.800 0.222 0.000 2.417 103 G HA2 0.376 4.336 3.960 0.000 0.000 0.334 103 G HA3 0.376 4.336 3.960 0.000 0.000 0.334 103 G C 0.716 175.700 174.900 0.140 0.000 1.150 103 G CA -0.329 44.884 45.100 0.189 0.000 0.923 103 G HN 0.779 nan 8.290 nan 0.000 0.485 104 V N 0.462 120.350 119.914 -0.044 0.000 2.453 104 V HA -0.139 3.981 4.120 0.000 0.000 0.252 104 V C 2.151 178.224 176.094 -0.035 0.000 1.068 104 V CA 2.015 64.236 62.300 -0.131 0.000 1.070 104 V CB -0.692 30.910 31.823 -0.369 0.000 0.664 104 V HN 0.357 nan 8.190 nan 0.000 0.461 105 V N -0.485 119.451 119.914 0.037 0.000 3.623 105 V HA 0.060 4.180 4.120 0.000 0.000 0.271 105 V C 1.887 178.062 176.094 0.135 0.000 1.248 105 V CA 1.147 63.502 62.300 0.093 0.000 1.156 105 V CB -0.756 31.160 31.823 0.155 0.000 0.870 105 V HN 0.810 nan 8.190 nan 0.000 0.453 106 Y N 0.179 120.499 120.300 0.033 0.000 2.466 106 Y HA 0.104 4.654 4.550 -0.000 0.000 0.272 106 Y C 1.710 177.601 175.900 -0.016 0.000 1.169 106 Y CA 0.081 58.201 58.100 0.033 0.000 1.285 106 Y CB -0.035 38.498 38.460 0.121 0.000 1.078 106 Y HN 0.319 nan 8.280 nan 0.000 0.523 107 D N 0.265 120.608 120.400 -0.095 0.000 2.144 107 D HA -0.127 4.513 4.640 0.000 0.000 0.200 107 D C 2.164 178.267 176.300 -0.328 0.000 0.978 107 D CA 1.548 55.424 54.000 -0.207 0.000 0.833 107 D CB -0.147 40.585 40.800 -0.114 0.000 0.961 107 D HN 0.463 nan 8.370 nan 0.000 0.470 108 A N 0.204 122.878 122.820 -0.244 0.000 1.861 108 A HA 0.027 4.347 4.320 0.000 0.000 0.212 108 A C 2.268 179.672 177.584 -0.300 0.000 1.199 108 A CA 0.469 52.310 52.037 -0.327 0.000 0.613 108 A CB -0.706 18.224 19.000 -0.116 0.000 0.846 108 A HN 0.169 nan 8.150 nan 0.000 0.446 109 L N -0.026 121.132 121.223 -0.109 0.000 2.275 109 L HA -0.058 4.282 4.340 0.000 0.000 0.215 109 L C 2.690 179.515 176.870 -0.075 0.000 1.119 109 L CA 0.554 55.395 54.840 0.002 0.000 0.790 109 L CB -1.022 41.130 42.059 0.154 0.000 0.919 109 L HN 0.505 nan 8.230 nan 0.000 0.443 110 G N 0.331 108.856 108.800 -0.457 0.000 2.833 110 G HA2 -0.409 3.551 3.960 0.000 0.000 0.226 110 G HA3 -0.409 3.551 3.960 0.000 0.000 0.226 110 G C 1.193 176.064 174.900 -0.048 0.000 1.228 110 G CA 1.509 46.286 45.100 -0.539 0.000 0.779 110 G HN 0.239 nan 8.290 nan 0.000 0.651 111 Y N 1.419 121.689 120.300 -0.051 0.000 2.205 111 Y HA -0.253 4.297 4.550 0.000 0.000 0.277 111 Y C 3.219 179.124 175.900 0.008 0.000 1.251 111 Y CA 1.979 60.130 58.100 0.085 0.000 1.154 111 Y CB -1.390 37.155 38.460 0.142 0.000 0.949 111 Y HN 0.527 nan 8.280 nan 0.000 0.524 112 T N -4.526 110.094 114.554 0.111 0.000 2.975 112 T HA 0.097 4.447 4.350 0.000 0.000 0.257 112 T C 0.541 175.218 174.700 -0.038 0.000 1.003 112 T CA 0.234 62.327 62.100 -0.010 0.000 0.932 112 T CB -0.134 68.758 68.868 0.040 0.000 1.087 112 T HN -0.022 nan 8.240 nan 0.000 0.512 113 D N 1.487 121.906 120.400 0.031 0.000 2.551 113 D HA 0.077 4.717 4.640 0.000 0.000 0.248 113 D C 0.770 177.067 176.300 -0.004 0.000 1.238 113 D CA 0.306 54.348 54.000 0.069 0.000 1.236 113 D CB -0.197 40.735 40.800 0.220 0.000 1.133 113 D HN 0.334 nan 8.370 nan 0.000 0.504 114 M N 1.157 120.719 119.600 -0.064 0.000 2.195 114 M HA 0.066 4.546 4.480 0.000 0.000 0.243 114 M C 0.588 176.819 176.300 -0.116 0.000 1.313 114 M CA -0.045 55.178 55.300 -0.130 0.000 1.077 114 M CB -0.129 32.289 32.600 -0.303 0.000 1.664 114 M HN 0.091 nan 8.290 nan 0.000 0.584 115 L N 1.613 122.780 121.223 -0.094 0.000 2.496 115 L HA -0.099 4.241 4.340 0.000 0.000 0.305 115 L C -1.281 175.476 176.870 -0.188 0.000 1.305 115 L CA -0.429 54.344 54.840 -0.112 0.000 0.830 115 L CB -1.096 40.928 42.059 -0.059 0.000 1.067 115 L HN -0.001 nan 8.230 nan 0.000 0.569 116 P HA -0.141 nan 4.420 nan 0.000 0.224 116 P C 0.493 177.388 177.300 -0.676 0.000 1.142 116 P CA 1.346 64.117 63.100 -0.550 0.000 0.778 116 P CB 0.343 31.642 31.700 -0.668 0.000 0.764 117 E N -3.947 115.971 120.200 -0.470 0.000 2.967 117 E HA 0.081 4.431 4.350 0.000 0.000 0.287 117 E C 0.594 177.072 176.600 -0.202 0.000 1.132 117 E CA 0.035 56.153 56.400 -0.471 0.000 2.067 117 E CB -0.657 28.489 29.700 -0.924 0.000 2.121 117 E HN -0.216 nan 8.360 nan 0.000 1.046 118 F N 1.527 121.485 119.950 0.013 0.000 2.280 118 F HA 0.544 5.071 4.527 -0.000 0.000 0.185 118 F C 1.987 177.827 175.800 0.066 0.000 0.742 118 F CA 0.634 58.668 58.000 0.057 0.000 1.047 118 F CB -1.249 37.765 39.000 0.023 0.000 2.211 118 F HN 0.353 nan 8.300 nan 0.000 0.712 119 G N -0.580 108.456 108.800 0.394 0.000 2.561 119 G HA2 0.097 4.057 3.960 0.000 0.000 0.528 119 G HA3 0.097 4.057 3.960 0.000 0.000 0.528 119 G C 0.806 175.807 174.900 0.168 0.000 1.334 119 G CA 0.429 45.708 45.100 0.298 0.000 0.911 119 G HN 1.849 nan 8.290 nan 0.000 0.538 120 G N -1.319 107.536 108.800 0.091 0.000 2.386 120 G HA2 -0.154 3.806 3.960 0.000 0.000 0.295 120 G HA3 -0.154 3.806 3.960 0.000 0.000 0.295 120 G C 0.471 175.362 174.900 -0.015 0.000 0.979 120 G CA 1.395 46.522 45.100 0.046 0.000 1.193 120 G HN 1.030 nan 8.290 nan 0.000 0.508 121 D N -0.040 120.342 120.400 -0.031 0.000 2.113 121 D HA -0.010 4.630 4.640 0.000 0.000 0.206 121 D C 2.706 178.787 176.300 -0.366 0.000 0.979 121 D CA 1.973 55.893 54.000 -0.133 0.000 0.862 121 D CB -0.289 40.501 40.800 -0.018 0.000 1.013 121 D HN 0.490 nan 8.370 nan 0.000 0.455 122 T N -0.809 113.571 114.554 -0.289 0.000 3.052 122 T HA -0.155 4.195 4.350 0.000 0.000 0.270 122 T C 0.979 175.444 174.700 -0.392 0.000 1.181 122 T CA 0.825 62.719 62.100 -0.344 0.000 1.079 122 T CB -0.548 68.210 68.868 -0.183 0.000 0.817 122 T HN 0.156 nan 8.240 nan 0.000 0.592 123 A N 0.769 123.359 122.820 -0.383 0.000 3.079 123 A HA 0.585 4.905 4.320 0.000 0.000 0.315 123 A C -0.392 177.010 177.584 -0.304 0.000 1.334 123 A CA -0.998 50.878 52.037 -0.267 0.000 1.048 123 A CB -0.467 18.414 19.000 -0.199 0.000 1.156 123 A HN 0.392 nan 8.150 nan 0.000 0.523 124 Y N 0.694 120.949 120.300 -0.075 0.000 2.511 124 Y HA 0.205 4.755 4.550 0.000 0.000 0.347 124 Y C 1.309 177.127 175.900 -0.137 0.000 1.257 124 Y CA 0.398 58.441 58.100 -0.094 0.000 1.469 124 Y CB 0.521 38.944 38.460 -0.061 0.000 1.353 124 Y HN 0.516 nan 8.280 nan 0.000 0.617 125 S N 1.064 116.776 115.700 0.020 0.000 2.617 125 S HA 0.119 4.589 4.470 0.000 0.000 0.269 125 S C -0.073 174.474 174.600 -0.088 0.000 1.292 125 S CA -0.555 57.586 58.200 -0.097 0.000 1.010 125 S CB 0.522 63.639 63.200 -0.139 0.000 0.944 125 S HN 0.760 nan 8.310 nan 0.000 0.536 126 D N 0.248 120.565 120.400 -0.139 0.000 3.039 126 D HA -0.147 4.493 4.640 0.000 0.000 0.222 126 D C -0.384 175.801 176.300 -0.191 0.000 1.179 126 D CA 1.220 55.125 54.000 -0.159 0.000 0.880 126 D CB -0.928 39.784 40.800 -0.146 0.000 1.115 126 D HN 0.649 nan 8.370 nan 0.000 0.416 127 D N -0.809 119.515 120.400 -0.127 0.000 2.973 127 D HA 0.260 4.900 4.640 0.000 0.000 0.263 127 D C 0.885 177.134 176.300 -0.086 0.000 1.266 127 D CA -0.483 53.422 54.000 -0.159 0.000 0.975 127 D CB -0.411 40.413 40.800 0.040 0.000 1.032 127 D HN 0.014 nan 8.370 nan 0.000 0.510 128 F N -0.458 119.383 119.950 -0.181 0.000 2.480 128 F HA -0.380 4.147 4.527 -0.000 0.000 0.722 128 F C 1.128 176.813 175.800 -0.192 0.000 0.488 128 F CA 0.865 58.662 58.000 -0.338 0.000 0.782 128 F CB -1.479 37.270 39.000 -0.419 0.000 2.110 128 F HN 0.156 nan 8.300 nan 0.000 0.267 129 F N 0.113 120.196 119.950 0.223 0.000 2.717 129 F HA 0.263 4.790 4.527 -0.000 0.000 0.295 129 F C 1.914 177.764 175.800 0.084 0.000 1.117 129 F CA 0.864 58.927 58.000 0.105 0.000 1.361 129 F CB -0.429 38.612 39.000 0.070 0.000 1.112 129 F HN 0.143 nan 8.300 nan 0.000 0.594 130 V N -2.800 117.265 119.914 0.251 0.000 3.354 130 V HA 0.587 4.707 4.120 0.000 0.000 0.258 130 V C 0.892 177.012 176.094 0.044 0.000 1.159 130 V CA 1.087 63.483 62.300 0.160 0.000 1.125 130 V CB -0.315 31.576 31.823 0.114 0.000 0.774 130 V HN 0.108 nan 8.190 nan 0.000 0.464 131 G N -0.505 108.263 108.800 -0.053 0.000 3.058 131 G HA2 0.456 4.416 3.960 0.000 0.000 0.282 131 G HA3 0.456 4.416 3.960 0.000 0.000 0.282 131 G C -0.976 173.717 174.900 -0.345 0.000 1.248 131 G CA -1.323 43.606 45.100 -0.284 0.000 0.822 131 G HN 0.196 nan 8.290 nan 0.000 0.579 132 R N -0.862 119.299 120.500 -0.565 0.000 2.638 132 R HA 0.381 4.721 4.340 0.000 0.000 0.268 132 R C -0.796 175.315 176.300 -0.316 0.000 1.006 132 R CA 0.453 56.196 56.100 -0.595 0.000 1.088 132 R CB 0.565 30.502 30.300 -0.605 0.000 0.950 132 R HN 0.252 nan 8.270 nan 0.000 0.419 133 V N 0.759 120.517 119.914 -0.260 0.000 3.147 133 V HA 0.435 4.555 4.120 0.000 0.000 0.299 133 V C 0.370 176.360 176.094 -0.173 0.000 1.302 133 V CA -0.987 61.215 62.300 -0.164 0.000 1.015 133 V CB 2.176 33.959 31.823 -0.068 0.000 1.086 133 V HN 0.973 nan 8.190 nan 0.000 0.437 134 G N 0.238 108.951 108.800 -0.146 0.000 2.642 134 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 134 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 134 G C 0.856 175.662 174.900 -0.158 0.000 1.345 134 G CA -0.197 44.808 45.100 -0.159 0.000 1.043 134 G HN 2.097 nan 8.290 nan 0.000 0.528 135 G N -1.723 106.932 108.800 -0.243 0.000 2.450 135 G HA2 0.105 4.065 3.960 0.000 0.000 0.302 135 G HA3 0.105 4.065 3.960 0.000 0.000 0.302 135 G C 0.327 175.159 174.900 -0.113 0.000 0.957 135 G CA 0.896 45.857 45.100 -0.231 0.000 1.005 135 G HN 1.788 nan 8.290 nan 0.000 0.514 136 V N -3.193 116.577 119.914 -0.241 0.000 2.667 136 V HA 0.965 5.085 4.120 0.000 0.000 0.308 136 V C 0.189 176.323 176.094 0.067 0.000 1.048 136 V CA -0.696 61.607 62.300 0.004 0.000 0.928 136 V CB 2.189 34.027 31.823 0.025 0.000 1.004 136 V HN 1.590 nan 8.190 nan 0.000 0.444 137 A N 2.739 125.692 122.820 0.222 0.000 2.311 137 A HA 0.755 5.075 4.320 0.000 0.000 0.306 137 A C 0.072 177.633 177.584 -0.038 0.000 1.189 137 A CA -0.478 51.663 52.037 0.174 0.000 0.791 137 A CB 0.896 20.113 19.000 0.362 0.000 1.172 137 A HN 0.989 nan 8.150 nan 0.000 0.481 138 T N 2.973 117.349 114.554 -0.297 0.000 2.753 138 T HA 0.376 4.726 4.350 0.000 0.000 0.297 138 T C -0.883 173.705 174.700 -0.186 0.000 0.981 138 T CA 0.032 62.033 62.100 -0.165 0.000 0.956 138 T CB 0.088 68.958 68.868 0.004 0.000 0.936 138 T HN 0.479 nan 8.240 nan 0.000 0.463 139 Y N 4.325 124.581 120.300 -0.073 0.000 2.328 139 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 139 Y C -0.127 175.821 175.900 0.079 0.000 1.008 139 Y CA -1.798 56.355 58.100 0.089 0.000 1.129 139 Y CB 0.699 39.298 38.460 0.231 0.000 1.185 139 Y HN 0.453 nan 8.280 nan 0.000 0.476 140 R N 5.604 125.877 120.500 -0.379 0.000 2.480 140 R HA 0.292 4.632 4.340 0.000 0.000 0.306 140 R C -1.030 174.823 176.300 -0.746 0.000 0.958 140 R CA -0.759 55.026 56.100 -0.524 0.000 0.861 140 R CB 1.707 31.886 30.300 -0.203 0.000 1.171 140 R HN 0.767 nan 8.270 nan 0.000 0.445 141 N N 0.876 118.972 118.700 -1.007 0.000 2.421 141 N HA 0.176 4.916 4.740 0.000 0.000 0.285 141 N C -1.035 174.016 175.510 -0.766 0.000 1.027 141 N CA -0.135 52.274 53.050 -1.067 0.000 0.918 141 N CB 1.436 38.861 38.487 -1.771 0.000 1.152 141 N HN 0.332 nan 8.380 nan 0.000 0.485 142 S N 2.705 118.110 115.700 -0.493 0.000 2.448 142 S HA 0.234 4.704 4.470 0.000 0.000 0.320 142 S C -0.550 173.948 174.600 -0.170 0.000 1.071 142 S CA -0.630 57.405 58.200 -0.275 0.000 1.113 142 S CB 0.088 63.178 63.200 -0.184 0.000 0.972 142 S HN 0.669 nan 8.310 nan 0.000 0.465 143 N N 2.921 121.536 118.700 -0.140 0.000 2.607 143 N HA -0.229 4.511 4.740 0.000 0.000 0.285 143 N C -0.210 175.330 175.510 0.050 0.000 1.151 143 N CA 0.416 53.429 53.050 -0.062 0.000 0.749 143 N CB -0.955 37.517 38.487 -0.025 0.000 0.923 143 N HN 0.883 nan 8.380 nan 0.000 0.552 144 F N 1.819 121.644 119.950 -0.209 0.000 2.219 144 F HA -0.341 4.186 4.527 0.000 0.000 0.135 144 F C 0.220 176.055 175.800 0.059 0.000 1.036 144 F CA 0.784 58.694 58.000 -0.150 0.000 0.747 144 F CB -1.082 37.938 39.000 0.033 0.000 0.643 144 F HN 0.487 nan 8.300 nan 0.000 0.796 145 F N 1.571 121.505 119.950 -0.028 0.000 2.926 145 F HA -0.249 4.278 4.527 -0.000 0.000 0.288 145 F C 1.505 177.397 175.800 0.153 0.000 0.756 145 F CA 1.399 59.470 58.000 0.120 0.000 1.292 145 F CB -1.539 37.658 39.000 0.329 0.000 1.482 145 F HN 0.900 nan 8.300 nan 0.000 0.400 146 G N -0.781 108.137 108.800 0.197 0.000 2.196 146 G HA2 -0.386 3.574 3.960 0.000 0.000 0.268 146 G HA3 -0.386 3.574 3.960 0.000 0.000 0.268 146 G C 1.100 176.091 174.900 0.152 0.000 0.975 146 G CA 0.632 45.813 45.100 0.134 0.000 0.648 146 G HN 0.499 nan 8.290 nan 0.000 0.538 147 L N -0.409 120.955 121.223 0.235 0.000 1.982 147 L HA 0.093 4.433 4.340 0.000 0.000 0.206 147 L C 1.593 178.495 176.870 0.053 0.000 1.078 147 L CA 1.351 56.262 54.840 0.118 0.000 0.749 147 L CB -0.949 41.158 42.059 0.081 0.000 0.894 147 L HN 0.142 nan 8.230 nan 0.000 0.436 148 V N 1.557 121.493 119.914 0.036 0.000 2.368 148 V HA 0.108 4.228 4.120 0.000 0.000 0.266 148 V C -0.850 175.251 176.094 0.011 0.000 1.045 148 V CA -0.649 61.650 62.300 -0.001 0.000 0.899 148 V CB 0.989 32.773 31.823 -0.065 0.000 1.006 148 V HN 0.198 nan 8.190 nan 0.000 0.470 149 D N 4.290 124.692 120.400 0.004 0.000 2.295 149 D HA 0.541 5.181 4.640 0.000 0.000 0.248 149 D C 1.094 177.360 176.300 -0.056 0.000 1.154 149 D CA 0.992 54.987 54.000 -0.008 0.000 0.857 149 D CB 1.438 42.257 40.800 0.031 0.000 1.117 149 D HN 0.783 nan 8.370 nan 0.000 0.468 150 G N 1.841 110.560 108.800 -0.136 0.000 2.307 150 G HA2 -0.238 3.722 3.960 0.000 0.000 0.210 150 G HA3 -0.238 3.722 3.960 0.000 0.000 0.210 150 G C 0.136 174.723 174.900 -0.522 0.000 1.005 150 G CA -0.187 44.785 45.100 -0.214 0.000 0.634 150 G HN 0.507 nan 8.290 nan 0.000 0.496 151 L N 2.960 123.742 121.223 -0.735 0.000 2.295 151 L HA 0.608 4.948 4.340 0.000 0.000 0.288 151 L C -0.299 176.464 176.870 -0.179 0.000 1.079 151 L CA -0.664 53.854 54.840 -0.537 0.000 0.830 151 L CB 0.131 41.932 42.059 -0.429 0.000 1.200 151 L HN 0.265 nan 8.230 nan 0.000 0.438 152 N N 6.151 124.761 118.700 -0.149 0.000 2.362 152 N HA 0.457 5.197 4.740 0.000 0.000 0.298 152 N C -1.048 174.398 175.510 -0.105 0.000 1.048 152 N CA -0.447 52.485 53.050 -0.196 0.000 0.858 152 N CB 1.808 40.176 38.487 -0.198 0.000 1.218 152 N HN 0.592 nan 8.380 nan 0.000 0.488 153 F N -0.517 119.311 119.950 -0.203 0.000 2.556 153 F HA 0.927 5.454 4.527 0.000 0.000 0.327 153 F C -0.705 174.905 175.800 -0.316 0.000 1.059 153 F CA -1.103 56.771 58.000 -0.209 0.000 0.953 153 F CB 1.391 40.286 39.000 -0.175 0.000 1.227 153 F HN 0.403 nan 8.300 nan 0.000 0.478 154 A N 1.729 124.602 122.820 0.088 0.000 2.469 154 A HA 0.809 5.129 4.320 0.000 0.000 0.299 154 A C -1.867 175.678 177.584 -0.064 0.000 1.098 154 A CA -0.918 51.073 52.037 -0.076 0.000 0.737 154 A CB 1.970 20.909 19.000 -0.102 0.000 1.312 154 A HN 0.966 nan 8.150 nan 0.000 0.414 155 V N 0.883 120.768 119.914 -0.050 0.000 2.668 155 V HA 0.573 4.693 4.120 0.000 0.000 0.304 155 V C -0.981 175.101 176.094 -0.021 0.000 1.071 155 V CA -0.255 62.018 62.300 -0.046 0.000 0.894 155 V CB 1.830 33.681 31.823 0.047 0.000 1.008 155 V HN 1.020 nan 8.190 nan 0.000 0.425 156 Q N 4.000 123.653 119.800 -0.245 0.000 2.356 156 Q HA 0.618 4.958 4.340 0.000 0.000 0.270 156 Q C -1.957 173.805 176.000 -0.396 0.000 1.058 156 Q CA -0.553 55.148 55.803 -0.172 0.000 0.802 156 Q CB 2.445 31.065 28.738 -0.196 0.000 1.303 156 Q HN 0.747 nan 8.270 nan 0.000 0.444 157 Y N 1.588 121.955 120.300 0.110 0.000 2.602 157 Y HA 0.683 5.233 4.550 0.000 0.000 0.330 157 Y C -0.615 175.418 175.900 0.223 0.000 1.114 157 Y CA -1.211 56.994 58.100 0.175 0.000 1.182 157 Y CB 1.555 40.109 38.460 0.156 0.000 1.305 157 Y HN 0.515 nan 8.280 nan 0.000 0.502 158 L N 1.209 122.659 121.223 0.378 0.000 2.555 158 L HA 0.669 5.009 4.340 0.000 0.000 0.264 158 L C -0.369 176.622 176.870 0.202 0.000 0.972 158 L CA -0.300 54.711 54.840 0.284 0.000 0.876 158 L CB 1.139 43.370 42.059 0.285 0.000 1.216 158 L HN 0.691 nan 8.230 nan 0.000 0.415 159 G N 3.522 112.437 108.800 0.190 0.000 2.313 159 G HA2 0.190 4.150 3.960 0.000 0.000 0.250 159 G HA3 0.190 4.150 3.960 0.000 0.000 0.250 159 G C -0.197 174.766 174.900 0.105 0.000 1.281 159 G CA -0.248 44.957 45.100 0.175 0.000 0.917 159 G HN 0.975 nan 8.290 nan 0.000 0.501 160 K N 1.751 122.208 120.400 0.096 0.000 2.447 160 K HA 0.065 4.385 4.320 0.000 0.000 0.281 160 K C -0.514 176.111 176.600 0.042 0.000 1.031 160 K CA -0.010 56.315 56.287 0.062 0.000 1.019 160 K CB 0.406 32.942 32.500 0.061 0.000 0.918 160 K HN 0.302 nan 8.250 nan 0.000 0.476 161 N N 4.327 123.035 118.700 0.013 0.000 2.841 161 N HA 0.044 4.784 4.740 0.000 0.000 0.257 161 N C -1.320 174.178 175.510 -0.021 0.000 1.396 161 N CA -0.437 52.609 53.050 -0.007 0.000 0.823 161 N CB 1.210 39.678 38.487 -0.031 0.000 1.162 161 N HN 0.645 nan 8.380 nan 0.000 0.503 162 E N 1.510 121.706 120.200 -0.006 0.000 1.795 162 E HA 0.064 4.414 4.350 0.000 0.000 0.261 162 E C 0.442 177.031 176.600 -0.018 0.000 1.238 162 E CA 0.190 56.584 56.400 -0.009 0.000 1.001 162 E CB 0.763 30.464 29.700 0.002 0.000 1.065 162 E HN 0.283 nan 8.360 nan 0.000 0.418 163 R N 1.269 121.749 120.500 -0.033 0.000 2.527 163 R HA 0.142 4.482 4.340 0.000 0.000 0.236 163 R C 0.596 176.874 176.300 -0.036 0.000 1.257 163 R CA -0.733 55.345 56.100 -0.036 0.000 1.088 163 R CB 0.380 30.649 30.300 -0.052 0.000 1.396 163 R HN 0.215 nan 8.270 nan 0.000 0.571 164 D N -0.013 120.363 120.400 -0.041 0.000 2.305 164 D HA 0.021 4.661 4.640 0.000 0.000 0.206 164 D C 0.059 176.328 176.300 -0.052 0.000 0.974 164 D CA 1.022 54.998 54.000 -0.041 0.000 0.871 164 D CB 0.227 41.002 40.800 -0.042 0.000 0.947 164 D HN 0.311 nan 8.370 nan 0.000 0.516 165 T N -0.009 114.508 114.554 -0.062 0.000 2.925 165 T HA 0.520 4.870 4.350 0.000 0.000 0.285 165 T C 1.336 175.988 174.700 -0.081 0.000 1.021 165 T CA -0.281 61.773 62.100 -0.077 0.000 1.042 165 T CB 2.272 71.086 68.868 -0.089 0.000 1.037 165 T HN -0.072 nan 8.240 nan 0.000 0.481 166 A N 2.243 124.999 122.820 -0.107 0.000 1.873 166 A HA -0.240 4.080 4.320 0.000 0.000 0.219 166 A C 2.086 179.611 177.584 -0.099 0.000 1.269 166 A CA 2.537 54.490 52.037 -0.140 0.000 0.671 166 A CB -0.698 18.155 19.000 -0.246 0.000 0.842 166 A HN 0.770 nan 8.150 nan 0.000 0.460 167 R N -0.807 119.610 120.500 -0.137 0.000 2.276 167 R HA 0.029 4.369 4.340 0.000 0.000 0.203 167 R C 1.236 177.511 176.300 -0.041 0.000 1.017 167 R CA 0.941 57.003 56.100 -0.062 0.000 1.010 167 R CB 0.003 30.218 30.300 -0.142 0.000 0.900 167 R HN 0.420 nan 8.270 nan 0.000 0.469 168 R N -0.438 120.011 120.500 -0.084 0.000 2.509 168 R HA 0.303 4.643 4.340 0.000 0.000 0.300 168 R C -0.161 176.052 176.300 -0.145 0.000 0.985 168 R CA -0.045 55.984 56.100 -0.118 0.000 1.092 168 R CB 0.618 30.856 30.300 -0.103 0.000 1.237 168 R HN 0.004 nan 8.270 nan 0.000 0.546 169 S N 1.880 117.494 115.700 -0.142 0.000 2.730 169 S HA 0.505 4.975 4.470 0.000 0.000 0.284 169 S C -0.255 174.157 174.600 -0.315 0.000 1.153 169 S CA -0.617 57.493 58.200 -0.151 0.000 0.995 169 S CB 1.178 64.338 63.200 -0.066 0.000 1.058 169 S HN 0.519 nan 8.310 nan 0.000 0.552 170 N N -0.214 118.355 118.700 -0.219 0.000 3.270 170 N HA 0.163 4.903 4.740 0.000 0.000 0.227 170 N C 0.062 175.599 175.510 0.046 0.000 1.071 170 N CA -0.830 52.097 53.050 -0.205 0.000 1.073 170 N CB 0.394 38.702 38.487 -0.299 0.000 1.633 170 N HN 0.589 nan 8.380 nan 0.000 0.664 171 G N 1.478 110.383 108.800 0.176 0.000 2.781 171 G HA2 0.051 4.011 3.960 0.000 0.000 0.157 171 G HA3 0.051 4.011 3.960 0.000 0.000 0.157 171 G C -0.389 174.559 174.900 0.080 0.000 1.823 171 G CA 0.933 46.094 45.100 0.102 0.000 0.932 171 G HN 0.702 nan 8.290 nan 0.000 0.398 172 D N -0.596 119.845 120.400 0.068 0.000 2.342 172 D HA 0.579 5.219 4.640 0.000 0.000 0.243 172 D C -0.007 176.321 176.300 0.047 0.000 1.019 172 D CA -0.083 53.963 54.000 0.077 0.000 0.864 172 D CB 1.653 42.511 40.800 0.096 0.000 1.315 172 D HN 0.495 nan 8.370 nan 0.000 0.468 173 G N -0.358 108.505 108.800 0.105 0.000 2.524 173 G HA2 0.590 4.550 3.960 0.000 0.000 0.310 173 G HA3 0.590 4.550 3.960 0.000 0.000 0.310 173 G C -1.034 174.023 174.900 0.262 0.000 1.279 173 G CA -0.440 44.774 45.100 0.190 0.000 0.974 173 G HN 0.304 nan 8.290 nan 0.000 0.484 174 V N -0.022 119.994 119.914 0.171 0.000 3.001 174 V HA 1.029 5.149 4.120 0.000 0.000 0.314 174 V C 0.596 176.530 176.094 -0.268 0.000 1.099 174 V CA 0.402 62.566 62.300 -0.225 0.000 0.989 174 V CB 2.089 33.745 31.823 -0.279 0.000 1.040 174 V HN 1.444 nan 8.190 nan 0.000 0.434 175 G N 0.440 108.894 108.800 -0.577 0.000 2.356 175 G HA2 0.716 4.676 3.960 0.000 0.000 0.294 175 G HA3 0.716 4.676 3.960 0.000 0.000 0.294 175 G C -0.751 173.842 174.900 -0.513 0.000 1.423 175 G CA 0.220 44.897 45.100 -0.705 0.000 0.806 175 G HN 1.394 nan 8.290 nan 0.000 0.527 176 G N -1.312 107.248 108.800 -0.400 0.000 2.356 176 G HA2 0.813 4.773 3.960 0.000 0.000 0.294 176 G HA3 0.813 4.773 3.960 0.000 0.000 0.294 176 G C -0.744 174.075 174.900 -0.134 0.000 1.423 176 G CA 0.757 45.717 45.100 -0.233 0.000 0.806 176 G HN 1.965 nan 8.290 nan 0.000 0.527 177 S N -1.369 114.289 115.700 -0.070 0.000 2.595 177 S HA 0.849 5.319 4.470 0.000 0.000 0.281 177 S C -1.062 173.556 174.600 0.030 0.000 1.117 177 S CA -0.870 57.318 58.200 -0.019 0.000 0.873 177 S CB 2.052 65.230 63.200 -0.038 0.000 1.108 177 S HN 0.969 nan 8.310 nan 0.000 0.477 178 I N 1.737 122.342 120.570 0.058 0.000 2.534 178 I HA 0.402 4.572 4.170 0.000 0.000 0.286 178 I C -0.656 175.528 176.117 0.111 0.000 1.094 178 I CA -0.582 60.785 61.300 0.110 0.000 1.055 178 I CB 2.353 40.432 38.000 0.131 0.000 1.225 178 I HN 0.775 nan 8.210 nan 0.000 0.435 179 S N 5.170 120.927 115.700 0.094 0.000 2.594 179 S HA 0.486 4.956 4.470 0.000 0.000 0.322 179 S C -1.054 173.630 174.600 0.141 0.000 1.085 179 S CA -0.605 57.657 58.200 0.105 0.000 1.116 179 S CB 0.528 63.756 63.200 0.046 0.000 0.979 179 S HN 0.593 nan 8.310 nan 0.000 0.465 180 Y N 2.565 122.952 120.300 0.144 0.000 2.342 180 Y HA 0.354 4.904 4.550 0.000 0.000 0.338 180 Y C -0.147 175.861 175.900 0.180 0.000 0.965 180 Y CA -0.584 57.607 58.100 0.151 0.000 1.159 180 Y CB 0.774 39.313 38.460 0.132 0.000 1.157 180 Y HN 0.643 nan 8.280 nan 0.000 0.486 181 E N 6.949 127.610 120.200 0.769 0.000 2.183 181 E HA 0.032 4.382 4.350 0.000 0.000 0.250 181 E C -1.767 175.173 176.600 0.567 0.000 0.901 181 E CA -0.640 56.039 56.400 0.466 0.000 0.741 181 E CB 1.536 31.355 29.700 0.198 0.000 1.182 181 E HN 0.585 nan 8.360 nan 0.000 0.425 182 Y N 3.035 123.553 120.300 0.363 0.000 2.854 182 Y HA 0.072 4.622 4.550 -0.000 0.000 0.330 182 Y C 0.157 176.164 175.900 0.177 0.000 1.037 182 Y CA -1.087 57.178 58.100 0.274 0.000 1.263 182 Y CB 0.090 38.670 38.460 0.199 0.000 1.120 182 Y HN 0.616 nan 8.280 nan 0.000 0.532 183 E N 3.937 123.343 120.200 -1.323 0.000 3.055 183 E HA -0.265 4.085 4.350 0.000 0.000 0.241 183 E C 1.017 177.256 176.600 -0.602 0.000 2.002 183 E CA 1.183 56.995 56.400 -0.980 0.000 0.930 183 E CB -0.890 28.061 29.700 -1.249 0.000 0.925 183 E HN 1.187 nan 8.360 nan 0.000 0.337 184 G N 2.916 111.487 108.800 -0.382 0.000 2.458 184 G HA2 -0.350 3.610 3.960 0.000 0.000 0.237 184 G HA3 -0.350 3.610 3.960 0.000 0.000 0.237 184 G C 0.005 174.717 174.900 -0.315 0.000 1.113 184 G CA 0.352 45.284 45.100 -0.280 0.000 0.655 184 G HN 0.469 nan 8.290 nan 0.000 0.513 185 F N 1.613 121.519 119.950 -0.074 0.000 2.425 185 F HA 0.671 5.198 4.527 -0.000 0.000 0.331 185 F C 0.868 176.660 175.800 -0.012 0.000 1.085 185 F CA -0.557 57.415 58.000 -0.046 0.000 1.028 185 F CB 2.070 41.036 39.000 -0.057 0.000 1.177 185 F HN 0.369 nan 8.300 nan 0.000 0.487 186 G N 3.412 112.348 108.800 0.227 0.000 2.723 186 G HA2 0.593 4.553 3.960 0.000 0.000 0.295 186 G HA3 0.593 4.553 3.960 0.000 0.000 0.295 186 G C -1.668 173.410 174.900 0.297 0.000 1.464 186 G CA -0.421 44.800 45.100 0.201 0.000 1.012 186 G HN 0.603 nan 8.290 nan 0.000 0.522 187 I N 2.934 123.701 120.570 0.328 0.000 2.378 187 I HA 0.547 4.717 4.170 0.000 0.000 0.291 187 I C -0.555 175.748 176.117 0.309 0.000 0.992 187 I CA -0.781 60.696 61.300 0.294 0.000 1.154 187 I CB 1.825 39.921 38.000 0.159 0.000 1.315 187 I HN 0.217 nan 8.210 nan 0.000 0.448 188 V N 4.660 124.718 119.914 0.240 0.000 2.925 188 V HA 0.910 5.030 4.120 0.000 0.000 0.311 188 V C -0.026 176.110 176.094 0.070 0.000 1.104 188 V CA -0.607 61.747 62.300 0.089 0.000 0.954 188 V CB 1.589 33.314 31.823 -0.164 0.000 1.022 188 V HN 0.829 nan 8.190 nan 0.000 0.427 189 G N 0.573 109.415 108.800 0.069 0.000 2.660 189 G HA2 0.996 4.956 3.960 0.000 0.000 0.294 189 G HA3 0.996 4.956 3.960 0.000 0.000 0.294 189 G C -1.143 173.812 174.900 0.091 0.000 1.369 189 G CA -0.357 44.805 45.100 0.104 0.000 0.912 189 G HN 1.733 nan 8.290 nan 0.000 0.479 190 A N -0.111 122.801 122.820 0.153 0.000 2.580 190 A HA 0.729 5.049 4.320 0.000 0.000 0.301 190 A C -1.741 176.017 177.584 0.290 0.000 1.054 190 A CA -0.479 51.642 52.037 0.139 0.000 0.751 190 A CB 0.986 20.029 19.000 0.071 0.000 1.275 190 A HN 2.452 nan 8.150 nan 0.000 0.403 191 Y N 0.274 120.577 120.300 0.004 0.000 2.575 191 Y HA 0.512 5.062 4.550 0.000 0.000 0.346 191 Y C -0.533 175.324 175.900 -0.073 0.000 1.260 191 Y CA -0.085 58.047 58.100 0.054 0.000 1.317 191 Y CB 0.320 38.866 38.460 0.144 0.000 1.352 191 Y HN 1.927 nan 8.280 nan 0.000 0.492 192 G N 2.187 110.696 108.800 -0.484 0.000 2.690 192 G HA2 0.924 4.884 3.960 0.000 0.000 0.293 192 G HA3 0.924 4.884 3.960 0.000 0.000 0.293 192 G C -1.916 172.944 174.900 -0.068 0.000 1.399 192 G CA -0.371 44.458 45.100 -0.452 0.000 0.890 192 G HN 1.270 nan 8.290 nan 0.000 0.485 193 A N -0.562 122.213 122.820 -0.074 0.000 2.435 193 A HA 1.086 5.406 4.320 0.000 0.000 0.296 193 A C -0.051 177.451 177.584 -0.137 0.000 1.147 193 A CA -0.022 51.972 52.037 -0.072 0.000 0.775 193 A CB 1.738 20.729 19.000 -0.015 0.000 1.340 193 A HN 2.376 nan 8.150 nan 0.000 0.427 194 A N -0.113 122.528 122.820 -0.299 0.000 2.568 194 A HA 0.689 5.009 4.320 0.000 0.000 0.291 194 A C -1.524 175.966 177.584 -0.158 0.000 1.159 194 A CA -0.654 51.242 52.037 -0.235 0.000 0.679 194 A CB 0.374 19.172 19.000 -0.338 0.000 1.285 194 A HN 0.693 nan 8.150 nan 0.000 0.428 195 D N 1.065 121.438 120.400 -0.046 0.000 2.400 195 D HA 0.395 5.035 4.640 0.000 0.000 0.238 195 D C 0.235 176.573 176.300 0.063 0.000 1.157 195 D CA 0.534 54.541 54.000 0.011 0.000 0.889 195 D CB 0.400 41.229 40.800 0.049 0.000 1.199 195 D HN 0.435 nan 8.370 nan 0.000 0.436 196 R N 0.114 120.667 120.500 0.088 0.000 2.573 196 R HA 0.554 4.894 4.340 0.000 0.000 0.272 196 R C 0.067 176.441 176.300 0.124 0.000 1.009 196 R CA -0.825 55.388 56.100 0.187 0.000 1.059 196 R CB 0.800 31.213 30.300 0.189 0.000 1.112 196 R HN 0.424 nan 8.270 nan 0.000 0.517 197 T N -0.962 113.660 114.554 0.114 0.000 2.928 197 T HA 0.123 4.473 4.350 0.000 0.000 0.284 197 T C 1.046 175.784 174.700 0.064 0.000 1.008 197 T CA -1.068 61.075 62.100 0.071 0.000 1.057 197 T CB 0.960 69.856 68.868 0.046 0.000 1.018 197 T HN 0.496 nan 8.240 nan 0.000 0.493 198 N N 0.934 119.662 118.700 0.046 0.000 2.225 198 N HA -0.221 4.519 4.740 0.000 0.000 0.198 198 N C 1.541 177.070 175.510 0.031 0.000 0.959 198 N CA 1.487 54.558 53.050 0.035 0.000 0.915 198 N CB -0.854 37.647 38.487 0.023 0.000 1.072 198 N HN 0.623 nan 8.380 nan 0.000 0.620 199 L N 1.047 122.284 121.223 0.023 0.000 2.642 199 L HA -0.085 4.255 4.340 0.000 0.000 0.236 199 L C 1.865 178.743 176.870 0.014 0.000 1.169 199 L CA 1.264 56.108 54.840 0.007 0.000 0.851 199 L CB -0.296 41.760 42.059 -0.005 0.000 0.968 199 L HN 0.208 nan 8.230 nan 0.000 0.453 200 Q N -1.234 118.601 119.800 0.059 0.000 2.385 200 Q HA -0.008 4.332 4.340 0.000 0.000 0.195 200 Q C 1.764 177.822 176.000 0.096 0.000 0.977 200 Q CA 0.581 56.453 55.803 0.115 0.000 0.856 200 Q CB -0.138 28.749 28.738 0.250 0.000 0.986 200 Q HN 0.439 nan 8.270 nan 0.000 0.558 201 E N 1.495 121.754 120.200 0.099 0.000 2.136 201 E HA -0.259 4.091 4.350 0.000 0.000 0.208 201 E C 1.636 178.263 176.600 0.044 0.000 1.035 201 E CA 1.549 57.994 56.400 0.075 0.000 0.838 201 E CB -0.307 29.428 29.700 0.057 0.000 0.748 201 E HN 0.322 nan 8.360 nan 0.000 0.459 202 A N 1.682 124.519 122.820 0.027 0.000 2.258 202 A HA -0.085 4.235 4.320 0.000 0.000 0.206 202 A C 0.952 178.529 177.584 -0.011 0.000 1.222 202 A CA 0.420 52.461 52.037 0.007 0.000 0.822 202 A CB -0.072 18.929 19.000 0.002 0.000 0.804 202 A HN 0.090 nan 8.150 nan 0.000 0.483 203 Q N -0.286 119.504 119.800 -0.016 0.000 2.199 203 Q HA 0.237 4.577 4.340 0.000 0.000 0.232 203 Q C -1.485 174.496 176.000 -0.033 0.000 0.969 203 Q CA -1.737 54.037 55.803 -0.048 0.000 0.925 203 Q CB 0.339 29.015 28.738 -0.104 0.000 1.198 203 Q HN 0.213 nan 8.270 nan 0.000 0.494 204 P HA -0.028 nan 4.420 nan 0.000 0.214 204 P C 0.194 177.479 177.300 -0.026 0.000 1.162 204 P CA 1.063 64.143 63.100 -0.032 0.000 0.871 204 P CB 0.354 32.029 31.700 -0.042 0.000 0.783 205 L N 0.101 121.295 121.223 -0.047 0.000 2.255 205 L HA 0.650 4.990 4.340 0.000 0.000 0.289 205 L C 0.313 177.183 176.870 -0.000 0.000 1.046 205 L CA -0.210 54.613 54.840 -0.028 0.000 0.816 205 L CB 0.681 42.711 42.059 -0.047 0.000 1.197 205 L HN 0.169 nan 8.230 nan 0.000 0.427 206 G N 2.465 111.293 108.800 0.046 0.000 2.400 206 G HA2 -0.075 3.885 3.960 0.000 0.000 0.199 206 G HA3 -0.075 3.885 3.960 0.000 0.000 0.199 206 G C -1.443 173.503 174.900 0.077 0.000 1.383 206 G CA -0.898 44.262 45.100 0.100 0.000 1.117 206 G HN 0.429 nan 8.290 nan 0.000 0.621 207 N N 0.805 119.550 118.700 0.075 0.000 2.696 207 N HA 0.746 5.486 4.740 0.000 0.000 0.246 207 N C 0.335 175.880 175.510 0.059 0.000 1.057 207 N CA 0.679 53.765 53.050 0.059 0.000 0.867 207 N CB 1.485 39.998 38.487 0.043 0.000 1.141 207 N HN 1.254 nan 8.380 nan 0.000 0.517 208 G N 0.208 109.045 108.800 0.061 0.000 2.523 208 G HA2 0.189 4.149 3.960 0.000 0.000 0.291 208 G HA3 0.189 4.149 3.960 0.000 0.000 0.291 208 G C -0.051 174.879 174.900 0.050 0.000 1.450 208 G CA -0.451 44.679 45.100 0.049 0.000 0.790 208 G HN 0.186 nan 8.290 nan 0.000 0.496 209 K N -0.838 119.583 120.400 0.035 0.000 2.348 209 K HA 0.188 4.508 4.320 0.000 0.000 0.194 209 K C 0.335 176.945 176.600 0.018 0.000 1.052 209 K CA 0.411 56.717 56.287 0.032 0.000 1.004 209 K CB 0.740 33.255 32.500 0.025 0.000 0.873 209 K HN 0.331 nan 8.250 nan 0.000 0.523 210 K N 0.792 121.189 120.400 -0.004 0.000 2.619 210 K HA 0.340 4.660 4.320 0.000 0.000 0.251 210 K C -1.758 174.781 176.600 -0.103 0.000 0.987 210 K CA -0.259 55.996 56.287 -0.053 0.000 0.844 210 K CB 1.821 34.306 32.500 -0.026 0.000 1.237 210 K HN 0.019 nan 8.250 nan 0.000 0.447 211 A N 3.543 126.207 122.820 -0.260 0.000 2.282 211 A HA 0.687 5.007 4.320 0.000 0.000 0.319 211 A C -1.107 176.320 177.584 -0.261 0.000 1.121 211 A CA -0.479 51.361 52.037 -0.329 0.000 0.836 211 A CB 0.634 19.265 19.000 -0.616 0.000 1.146 211 A HN 0.770 nan 8.150 nan 0.000 0.494 212 E N 0.542 120.691 120.200 -0.085 0.000 2.287 212 E HA 0.443 4.793 4.350 0.000 0.000 0.274 212 E C -1.527 175.190 176.600 0.195 0.000 0.896 212 E CA -0.394 56.110 56.400 0.173 0.000 0.788 212 E CB 1.757 31.639 29.700 0.303 0.000 1.244 212 E HN 0.631 nan 8.360 nan 0.000 0.408 213 Q N 2.761 122.742 119.800 0.303 0.000 2.342 213 Q HA 0.586 4.926 4.340 0.000 0.000 0.267 213 Q C -1.236 175.020 176.000 0.425 0.000 1.038 213 Q CA -0.900 55.039 55.803 0.227 0.000 0.832 213 Q CB 2.017 30.882 28.738 0.211 0.000 1.323 213 Q HN 0.635 nan 8.270 nan 0.000 0.448 214 W N 0.578 121.943 121.300 0.109 0.000 3.118 214 W HA 0.885 5.545 4.660 -0.000 0.000 0.328 214 W C -1.937 174.627 176.519 0.075 0.000 1.239 214 W CA -1.077 56.323 57.345 0.091 0.000 1.176 214 W CB 0.599 29.983 29.460 -0.126 0.000 1.433 214 W HN 0.743 nan 8.180 nan 0.000 0.562 215 A N 1.629 124.612 122.820 0.272 0.000 2.602 215 A HA 0.947 5.267 4.320 0.000 0.000 0.290 215 A C -0.772 176.985 177.584 0.289 0.000 1.114 215 A CA -0.348 51.730 52.037 0.069 0.000 0.683 215 A CB 1.504 20.510 19.000 0.011 0.000 1.281 215 A HN 1.299 nan 8.150 nan 0.000 0.416 216 T N -2.237 112.441 114.554 0.208 0.000 2.977 216 T HA 0.666 5.016 4.350 0.000 0.000 0.345 216 T C -0.508 174.297 174.700 0.175 0.000 1.562 216 T CA 0.018 62.242 62.100 0.207 0.000 1.090 216 T CB 1.095 70.152 68.868 0.314 0.000 1.383 216 T HN 2.156 nan 8.240 nan 0.000 0.484 217 G N 1.687 110.583 108.800 0.161 0.000 2.737 217 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 217 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 217 G C -1.210 174.008 174.900 0.529 0.000 1.482 217 G CA -0.801 44.482 45.100 0.304 0.000 1.017 217 G HN 0.872 nan 8.290 nan 0.000 0.529 218 L N 2.402 123.865 121.223 0.399 0.000 2.305 218 L HA 0.694 5.034 4.340 0.000 0.000 0.284 218 L C -0.426 176.564 176.870 0.201 0.000 1.013 218 L CA -0.991 54.008 54.840 0.265 0.000 0.819 218 L CB 2.051 44.212 42.059 0.171 0.000 1.227 218 L HN 0.722 nan 8.230 nan 0.000 0.417 219 K N 2.716 123.160 120.400 0.073 0.000 2.589 219 K HA 0.345 4.665 4.320 0.000 0.000 0.253 219 K C -1.679 174.882 176.600 -0.065 0.000 0.974 219 K CA -0.727 55.496 56.287 -0.107 0.000 0.835 219 K CB 1.071 33.163 32.500 -0.680 0.000 1.272 219 K HN 0.221 nan 8.250 nan 0.000 0.444 220 Y N 2.409 122.593 120.300 -0.193 0.000 2.335 220 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 220 Y C -1.286 174.316 175.900 -0.496 0.000 0.987 220 Y CA -1.034 56.889 58.100 -0.295 0.000 1.140 220 Y CB 1.638 40.017 38.460 -0.135 0.000 1.173 220 Y HN 0.889 nan 8.280 nan 0.000 0.486 221 D N 4.775 124.828 120.400 -0.579 0.000 2.328 221 D HA 0.665 5.305 4.640 0.000 0.000 0.243 221 D C -1.643 174.341 176.300 -0.527 0.000 1.324 221 D CA 0.119 53.699 54.000 -0.700 0.000 0.966 221 D CB 0.409 40.802 40.800 -0.678 0.000 1.324 221 D HN 0.796 nan 8.370 nan 0.000 0.549 222 A N 2.736 125.197 122.820 -0.598 0.000 2.567 222 A HA 0.621 4.941 4.320 0.000 0.000 0.291 222 A C 0.112 177.462 177.584 -0.391 0.000 1.048 222 A CA -0.392 51.419 52.037 -0.375 0.000 0.661 222 A CB 0.534 19.390 19.000 -0.240 0.000 1.288 222 A HN 0.453 nan 8.150 nan 0.000 0.424 223 N N -0.043 118.502 118.700 -0.259 0.000 2.925 223 N HA -0.220 4.520 4.740 0.000 0.000 0.244 223 N C 0.211 175.557 175.510 -0.273 0.000 1.000 223 N CA 0.816 53.743 53.050 -0.204 0.000 0.895 223 N CB -0.868 37.522 38.487 -0.161 0.000 1.119 223 N HN 0.931 nan 8.380 nan 0.000 0.569 224 N N -1.994 116.498 118.700 -0.347 0.000 2.979 224 N HA -0.165 4.575 4.740 0.000 0.000 0.234 224 N C -1.099 173.996 175.510 -0.692 0.000 0.938 224 N CA 1.590 54.340 53.050 -0.500 0.000 0.961 224 N CB -1.174 36.988 38.487 -0.542 0.000 1.089 224 N HN 0.608 nan 8.380 nan 0.000 0.576 225 I N -1.785 118.467 120.570 -0.530 0.000 2.328 225 I HA 0.380 4.550 4.170 0.000 0.000 0.287 225 I C -0.246 175.603 176.117 -0.446 0.000 1.012 225 I CA -1.011 60.017 61.300 -0.454 0.000 1.195 225 I CB 0.723 38.554 38.000 -0.282 0.000 1.350 225 I HN 0.057 nan 8.210 nan 0.000 0.464 226 Y N 6.991 127.101 120.300 -0.316 0.000 2.353 226 Y HA 0.742 5.292 4.550 -0.000 0.000 0.340 226 Y C -0.769 175.045 175.900 -0.144 0.000 0.972 226 Y CA -0.707 57.255 58.100 -0.229 0.000 1.157 226 Y CB 0.987 39.347 38.460 -0.167 0.000 1.157 226 Y HN 0.520 nan 8.280 nan 0.000 0.495 227 L N 5.702 127.046 121.223 0.202 0.000 2.438 227 L HA 0.927 5.267 4.340 0.000 0.000 0.270 227 L C -0.925 176.129 176.870 0.307 0.000 0.972 227 L CA -0.978 54.013 54.840 0.251 0.000 0.831 227 L CB 1.826 43.973 42.059 0.145 0.000 1.273 227 L HN 0.649 nan 8.230 nan 0.000 0.405 228 A N 2.320 125.334 122.820 0.323 0.000 2.574 228 A HA 0.968 5.288 4.320 0.000 0.000 0.297 228 A C -1.404 176.300 177.584 0.199 0.000 1.062 228 A CA -0.290 51.918 52.037 0.285 0.000 0.686 228 A CB 2.058 21.335 19.000 0.461 0.000 1.285 228 A HN 0.872 nan 8.150 nan 0.000 0.403 229 A N 1.522 124.462 122.820 0.199 0.000 2.435 229 A HA 0.815 5.135 4.320 0.000 0.000 0.304 229 A C -0.606 177.101 177.584 0.205 0.000 1.064 229 A CA -0.653 51.484 52.037 0.166 0.000 0.727 229 A CB 1.211 20.295 19.000 0.140 0.000 1.284 229 A HN 0.852 nan 8.150 nan 0.000 0.415 230 N N -0.445 118.354 118.700 0.164 0.000 2.459 230 N HA 0.710 5.450 4.740 0.000 0.000 0.288 230 N C -1.324 174.292 175.510 0.177 0.000 1.186 230 N CA -0.216 52.929 53.050 0.158 0.000 0.917 230 N CB 1.571 40.110 38.487 0.086 0.000 1.219 230 N HN 0.693 nan 8.380 nan 0.000 0.525 231 Y N -0.631 119.680 120.300 0.018 0.000 2.519 231 Y HA 0.631 5.181 4.550 -0.000 0.000 0.336 231 Y C -0.625 175.132 175.900 -0.238 0.000 1.089 231 Y CA -0.567 57.501 58.100 -0.054 0.000 1.025 231 Y CB 1.488 39.963 38.460 0.025 0.000 1.318 231 Y HN 0.620 nan 8.280 nan 0.000 0.452 232 G N 3.536 112.122 108.800 -0.357 0.000 2.488 232 G HA2 0.560 4.520 3.960 0.000 0.000 0.301 232 G HA3 0.560 4.520 3.960 0.000 0.000 0.301 232 G C -2.034 172.215 174.900 -1.086 0.000 1.339 232 G CA -0.899 43.548 45.100 -1.087 0.000 0.803 232 G HN 0.617 nan 8.290 nan 0.000 0.482 233 E N -1.716 117.678 120.200 -1.343 0.000 2.435 233 E HA 0.686 5.036 4.350 0.000 0.000 0.272 233 E C -0.896 175.464 176.600 -0.400 0.000 1.031 233 E CA -0.840 55.197 56.400 -0.603 0.000 0.872 233 E CB 2.272 31.836 29.700 -0.226 0.000 1.588 233 E HN 0.765 nan 8.360 nan 0.000 0.460 234 T N -1.200 113.273 114.554 -0.134 0.000 2.901 234 T HA 0.752 5.102 4.350 0.000 0.000 0.293 234 T C -0.868 173.852 174.700 0.033 0.000 1.084 234 T CA -1.052 61.029 62.100 -0.031 0.000 1.008 234 T CB 1.729 70.588 68.868 -0.015 0.000 1.170 234 T HN 0.188 nan 8.240 nan 0.000 0.509 235 R N 1.573 122.100 120.500 0.043 0.000 2.371 235 R HA 0.524 4.864 4.340 0.000 0.000 0.312 235 R C -0.623 175.673 176.300 -0.007 0.000 0.980 235 R CA -0.659 55.462 56.100 0.036 0.000 0.867 235 R CB -0.485 29.846 30.300 0.050 0.000 1.163 235 R HN 0.798 nan 8.270 nan 0.000 0.492 236 N N 2.072 120.785 118.700 0.021 0.000 2.746 236 N HA -0.225 4.515 4.740 0.000 0.000 0.250 236 N C -0.375 175.077 175.510 -0.096 0.000 1.055 236 N CA 1.236 54.301 53.050 0.025 0.000 0.699 236 N CB -1.142 37.359 38.487 0.023 0.000 0.919 236 N HN 0.671 nan 8.380 nan 0.000 0.548 237 A N -2.041 120.729 122.820 -0.083 0.000 1.817 237 A HA 0.211 4.531 4.320 0.000 0.000 0.204 237 A C 0.606 178.140 177.584 -0.083 0.000 1.741 237 A CA 0.695 52.655 52.037 -0.128 0.000 1.196 237 A CB 0.152 19.142 19.000 -0.017 0.000 1.211 237 A HN 0.201 nan 8.150 nan 0.000 0.450 238 T N 3.980 118.576 114.554 0.071 0.000 2.888 238 T HA 0.394 4.744 4.350 0.000 0.000 0.301 238 T C -2.701 172.129 174.700 0.216 0.000 1.001 238 T CA -0.583 61.609 62.100 0.153 0.000 1.147 238 T CB 0.757 69.747 68.868 0.204 0.000 0.931 238 T HN 0.258 nan 8.240 nan 0.000 0.541 239 P HA 0.331 nan 4.420 nan 0.000 0.286 239 P C -0.478 176.735 177.300 -0.144 0.000 1.321 239 P CA -0.402 62.813 63.100 0.193 0.000 0.790 239 P CB 0.313 31.990 31.700 -0.038 0.000 0.897 240 I N 1.452 121.962 120.570 -0.100 0.000 2.646 240 I HA 0.609 4.779 4.170 0.000 0.000 0.299 240 I C -1.260 174.784 176.117 -0.122 0.000 1.036 240 I CA -0.729 60.512 61.300 -0.098 0.000 1.074 240 I CB 2.830 40.818 38.000 -0.020 0.000 1.258 240 I HN 0.024 nan 8.210 nan 0.000 0.430 241 T N 4.330 118.822 114.554 -0.103 0.000 2.829 241 T HA 0.301 4.651 4.350 0.000 0.000 0.280 241 T C -0.354 174.306 174.700 -0.067 0.000 0.999 241 T CA -0.450 61.588 62.100 -0.103 0.000 0.983 241 T CB 0.956 69.750 68.868 -0.123 0.000 0.968 241 T HN 0.642 nan 8.240 nan 0.000 0.446 242 N N 1.928 120.596 118.700 -0.053 0.000 2.609 242 N HA 0.233 4.973 4.740 0.000 0.000 0.234 242 N C 0.405 175.880 175.510 -0.058 0.000 1.001 242 N CA -0.558 52.492 53.050 0.000 0.000 0.926 242 N CB 0.932 39.447 38.487 0.046 0.000 1.130 242 N HN 0.397 nan 8.380 nan 0.000 0.510 243 K N 2.109 122.401 120.400 -0.181 0.000 2.486 243 K HA 0.124 4.444 4.320 0.000 0.000 0.194 243 K C 0.397 176.749 176.600 -0.413 0.000 1.033 243 K CA 0.624 56.728 56.287 -0.304 0.000 1.004 243 K CB 0.114 32.400 32.500 -0.357 0.000 0.798 243 K HN 0.374 nan 8.250 nan 0.000 0.495 244 F N 0.588 120.518 119.950 -0.033 0.000 2.069 244 F HA -0.149 4.378 4.527 -0.000 0.000 0.287 244 F C 2.650 178.431 175.800 -0.032 0.000 1.369 244 F CA 1.103 59.086 58.000 -0.029 0.000 1.125 244 F CB -1.407 37.579 39.000 -0.023 0.000 0.947 244 F HN 0.004 nan 8.300 nan 0.000 0.508 245 T N -0.999 113.678 114.554 0.206 0.000 3.000 245 T HA -0.352 3.998 4.350 0.000 0.000 0.265 245 T C 0.644 175.357 174.700 0.022 0.000 1.166 245 T CA 1.456 63.604 62.100 0.080 0.000 1.118 245 T CB -1.652 67.248 68.868 0.054 0.000 0.777 245 T HN 0.528 nan 8.240 nan 0.000 0.598 246 N N 0.611 119.311 118.700 -0.000 0.000 2.725 246 N HA -0.132 4.608 4.740 0.000 0.000 0.251 246 N C -0.973 174.510 175.510 -0.045 0.000 1.031 246 N CA 0.853 53.877 53.050 -0.043 0.000 0.720 246 N CB -1.252 37.207 38.487 -0.046 0.000 0.930 246 N HN 0.565 nan 8.380 nan 0.000 0.543 247 T N 0.125 114.657 114.554 -0.035 0.000 2.837 247 T HA 0.604 4.954 4.350 0.000 0.000 0.285 247 T C 0.114 174.765 174.700 -0.081 0.000 0.984 247 T CA -0.327 61.744 62.100 -0.048 0.000 1.049 247 T CB 1.756 70.610 68.868 -0.023 0.000 0.947 247 T HN 0.083 nan 8.240 nan 0.000 0.472 248 S N 0.474 116.105 115.700 -0.116 0.000 2.685 248 S HA 0.982 5.452 4.470 0.000 0.000 0.282 248 S C 0.215 174.675 174.600 -0.234 0.000 1.159 248 S CA -0.138 57.956 58.200 -0.177 0.000 0.833 248 S CB 2.087 65.161 63.200 -0.210 0.000 1.151 248 S HN 1.232 nan 8.310 nan 0.000 0.485 249 G N 0.109 108.679 108.800 -0.384 0.000 2.291 249 G HA2 0.250 4.210 3.960 0.000 0.000 0.249 249 G HA3 0.250 4.210 3.960 0.000 0.000 0.249 249 G C -1.912 172.636 174.900 -0.586 0.000 1.340 249 G CA -0.798 43.983 45.100 -0.530 0.000 1.017 249 G HN 0.520 nan 8.290 nan 0.000 0.470 250 F N 0.546 120.481 119.950 -0.025 0.000 2.639 250 F HA 0.792 5.319 4.527 -0.000 0.000 0.339 250 F C 0.705 176.503 175.800 -0.003 0.000 1.071 250 F CA -0.411 57.579 58.000 -0.017 0.000 0.994 250 F CB 2.219 41.231 39.000 0.020 0.000 1.341 250 F HN 0.767 nan 8.300 nan 0.000 0.498 251 A N 0.859 123.823 122.820 0.240 0.000 2.276 251 A HA 0.354 4.675 4.320 0.000 0.000 0.316 251 A C 0.319 177.969 177.584 0.109 0.000 1.229 251 A CA -0.731 51.383 52.037 0.129 0.000 0.851 251 A CB 0.217 19.274 19.000 0.095 0.000 1.165 251 A HN 0.828 nan 8.150 nan 0.000 0.513 252 N N 0.926 119.677 118.700 0.085 0.000 2.244 252 N HA -0.057 4.683 4.740 0.000 0.000 0.183 252 N C -0.016 175.528 175.510 0.056 0.000 1.016 252 N CA 1.013 54.104 53.050 0.068 0.000 0.866 252 N CB 0.113 38.635 38.487 0.058 0.000 0.980 252 N HN 0.384 nan 8.380 nan 0.000 0.430 253 K N 0.927 121.358 120.400 0.051 0.000 2.525 253 K HA 0.325 4.645 4.320 0.000 0.000 0.254 253 K C -1.175 175.441 176.600 0.026 0.000 0.934 253 K CA -0.329 55.983 56.287 0.041 0.000 0.802 253 K CB 2.013 34.540 32.500 0.045 0.000 1.295 253 K HN 0.087 nan 8.250 nan 0.000 0.433 254 T N -0.070 114.484 114.554 0.001 0.000 2.903 254 T HA 0.644 4.994 4.350 0.000 0.000 0.299 254 T C -0.701 173.942 174.700 -0.095 0.000 1.093 254 T CA -0.942 61.137 62.100 -0.035 0.000 1.002 254 T CB 2.027 70.868 68.868 -0.044 0.000 1.127 254 T HN 0.352 nan 8.240 nan 0.000 0.488 255 Q N 0.777 120.494 119.800 -0.138 0.000 2.323 255 Q HA 0.516 4.856 4.340 0.000 0.000 0.271 255 Q C -1.740 174.034 176.000 -0.377 0.000 1.048 255 Q CA -0.924 54.718 55.803 -0.268 0.000 0.792 255 Q CB 2.175 30.808 28.738 -0.174 0.000 1.280 255 Q HN 0.603 nan 8.270 nan 0.000 0.441 256 D N 1.801 121.817 120.400 -0.640 0.000 2.408 256 D HA 0.455 5.095 4.640 0.000 0.000 0.243 256 D C -1.172 174.797 176.300 -0.552 0.000 1.075 256 D CA -0.259 53.425 54.000 -0.527 0.000 0.832 256 D CB 1.915 42.456 40.800 -0.432 0.000 1.162 256 D HN 0.254 nan 8.370 nan 0.000 0.515 257 V N 0.737 120.461 119.914 -0.317 0.000 2.655 257 V HA 0.573 4.693 4.120 0.000 0.000 0.301 257 V C -0.908 175.097 176.094 -0.147 0.000 1.082 257 V CA -0.876 61.326 62.300 -0.165 0.000 0.899 257 V CB 1.589 33.382 31.823 -0.052 0.000 1.014 257 V HN 0.327 nan 8.190 nan 0.000 0.429 258 L N 5.300 126.487 121.223 -0.061 0.000 2.381 258 L HA 0.779 5.119 4.340 0.000 0.000 0.268 258 L C -0.949 175.941 176.870 0.034 0.000 0.997 258 L CA -0.658 54.148 54.840 -0.056 0.000 0.818 258 L CB 2.270 44.302 42.059 -0.046 0.000 1.310 258 L HN 0.604 nan 8.230 nan 0.000 0.416 259 L N 3.535 124.772 121.223 0.024 0.000 2.580 259 L HA 0.590 4.930 4.340 0.000 0.000 0.266 259 L C -0.920 175.954 176.870 0.007 0.000 0.955 259 L CA -0.539 54.328 54.840 0.045 0.000 0.886 259 L CB 2.425 44.519 42.059 0.058 0.000 1.263 259 L HN 0.277 nan 8.230 nan 0.000 0.406 260 V N 1.329 121.247 119.914 0.007 0.000 2.680 260 V HA 0.916 5.036 4.120 0.000 0.000 0.309 260 V C -0.121 175.982 176.094 0.016 0.000 1.052 260 V CA -0.586 61.698 62.300 -0.028 0.000 0.908 260 V CB 1.863 33.603 31.823 -0.138 0.000 1.001 260 V HN 0.812 nan 8.190 nan 0.000 0.431 261 A N 3.705 126.534 122.820 0.014 0.000 2.381 261 A HA 0.847 5.167 4.320 0.000 0.000 0.299 261 A C -0.923 176.674 177.584 0.023 0.000 1.049 261 A CA -0.601 51.463 52.037 0.045 0.000 0.715 261 A CB 1.602 20.638 19.000 0.060 0.000 1.222 261 A HN 0.826 nan 8.150 nan 0.000 0.428 262 Q N 0.454 120.271 119.800 0.027 0.000 2.372 262 Q HA 0.471 4.811 4.340 0.000 0.000 0.273 262 Q C -1.911 174.059 176.000 -0.051 0.000 1.078 262 Q CA -0.519 55.281 55.803 -0.006 0.000 0.806 262 Q CB 2.982 31.704 28.738 -0.026 0.000 1.332 262 Q HN 0.716 nan 8.270 nan 0.000 0.435 263 Y N 1.563 121.766 120.300 -0.162 0.000 2.356 263 Y HA 0.197 4.747 4.550 0.000 0.000 0.334 263 Y C -0.405 175.356 175.900 -0.232 0.000 0.958 263 Y CA -0.704 57.252 58.100 -0.241 0.000 1.196 263 Y CB 1.427 39.626 38.460 -0.435 0.000 1.137 263 Y HN 0.555 nan 8.280 nan 0.000 0.485 264 Q N 5.906 125.499 119.800 -0.346 0.000 2.815 264 Q HA 0.178 4.518 4.340 0.000 0.000 0.235 264 Q C -0.864 175.240 176.000 0.175 0.000 1.354 264 Q CA 0.002 55.731 55.803 -0.124 0.000 0.953 264 Q CB -0.629 27.974 28.738 -0.224 0.000 1.613 264 Q HN 0.513 nan 8.270 nan 0.000 0.572 265 F N 0.786 120.990 119.950 0.424 0.000 2.705 265 F HA -0.154 4.373 4.527 0.000 0.000 0.311 265 F C 1.434 177.465 175.800 0.385 0.000 1.227 265 F CA 0.498 58.811 58.000 0.522 0.000 1.356 265 F CB 0.223 39.539 39.000 0.527 0.000 1.124 265 F HN 0.490 nan 8.300 nan 0.000 0.605 266 D N 0.141 120.985 120.400 0.740 0.000 2.113 266 D HA -0.132 4.508 4.640 0.000 0.000 0.206 266 D C 1.910 178.551 176.300 0.568 0.000 0.979 266 D CA 1.481 55.783 54.000 0.502 0.000 0.862 266 D CB -0.509 40.462 40.800 0.284 0.000 1.013 266 D HN 0.345 nan 8.370 nan 0.000 0.455 267 F N -0.178 119.895 119.950 0.205 0.000 2.481 267 F HA 0.125 4.652 4.527 0.000 0.000 0.297 267 F C 1.479 177.507 175.800 0.380 0.000 1.095 267 F CA 0.729 58.891 58.000 0.271 0.000 1.465 267 F CB -1.387 37.794 39.000 0.301 0.000 1.098 267 F HN 0.105 nan 8.300 nan 0.000 0.585 268 G N 0.209 109.094 108.800 0.142 0.000 2.134 268 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 268 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 268 G C -0.296 174.666 174.900 0.104 0.000 0.993 268 G CA -0.141 44.984 45.100 0.042 0.000 0.669 268 G HN 0.635 nan 8.290 nan 0.000 0.519 269 L N 1.079 122.178 121.223 -0.206 0.000 2.361 269 L HA 0.648 4.988 4.340 0.000 0.000 0.278 269 L C 0.966 177.941 176.870 0.175 0.000 1.113 269 L CA -0.381 54.507 54.840 0.080 0.000 0.849 269 L CB 0.565 42.627 42.059 0.004 0.000 1.155 269 L HN 0.244 nan 8.230 nan 0.000 0.452 270 R N 7.625 128.250 120.500 0.209 0.000 3.050 270 R HA 0.376 4.716 4.340 0.000 0.000 0.275 270 R C -2.502 173.831 176.300 0.056 0.000 1.373 270 R CA -1.712 54.465 56.100 0.128 0.000 1.612 270 R CB 0.362 30.832 30.300 0.284 0.000 1.218 270 R HN 0.454 nan 8.270 nan 0.000 0.621 271 P HA -0.017 nan 4.420 nan 0.000 0.269 271 P C -0.744 176.546 177.300 -0.017 0.000 1.252 271 P CA 0.311 63.404 63.100 -0.011 0.000 0.780 271 P CB 1.449 33.111 31.700 -0.063 0.000 0.829 272 S N 5.046 120.755 115.700 0.014 0.000 2.451 272 S HA 0.492 4.962 4.470 0.000 0.000 0.301 272 S C -0.242 174.379 174.600 0.035 0.000 1.116 272 S CA -0.810 57.396 58.200 0.010 0.000 1.093 272 S CB 0.239 63.432 63.200 -0.011 0.000 1.017 272 S HN 0.253 nan 8.310 nan 0.000 0.482 273 I N 3.168 123.759 120.570 0.035 0.000 2.648 273 I HA 0.812 4.982 4.170 0.000 0.000 0.304 273 I C 0.174 176.312 176.117 0.037 0.000 1.009 273 I CA -0.462 60.873 61.300 0.058 0.000 1.114 273 I CB 1.550 39.596 38.000 0.077 0.000 1.293 273 I HN 0.914 nan 8.210 nan 0.000 0.449 274 A N 5.459 128.305 122.820 0.043 0.000 2.605 274 A HA 0.683 5.003 4.320 0.000 0.000 0.294 274 A C -2.210 175.284 177.584 -0.150 0.000 1.062 274 A CA -0.465 51.558 52.037 -0.024 0.000 0.682 274 A CB 1.798 20.794 19.000 -0.006 0.000 1.278 274 A HN 0.624 nan 8.150 nan 0.000 0.410 275 Y N 0.370 120.390 120.300 -0.465 0.000 2.399 275 Y HA 0.635 5.185 4.550 0.000 0.000 0.327 275 Y C -1.010 174.506 175.900 -0.641 0.000 1.111 275 Y CA -0.042 57.575 58.100 -0.805 0.000 1.047 275 Y CB 2.141 40.108 38.460 -0.823 0.000 1.259 275 Y HN 0.685 nan 8.280 nan 0.000 0.434 276 T N 7.454 121.156 114.554 -1.420 0.000 2.949 276 T HA 0.359 4.709 4.350 0.000 0.000 0.300 276 T C -1.602 172.515 174.700 -0.972 0.000 0.988 276 T CA -0.853 60.659 62.100 -0.980 0.000 0.993 276 T CB 0.800 69.234 68.868 -0.724 0.000 0.984 276 T HN 0.527 nan 8.240 nan 0.000 0.442 277 K N 2.648 122.632 120.400 -0.694 0.000 2.668 277 K HA 0.468 4.788 4.320 0.000 0.000 0.246 277 K C -1.239 175.212 176.600 -0.249 0.000 0.976 277 K CA -0.436 55.590 56.287 -0.435 0.000 0.902 277 K CB 1.565 33.813 32.500 -0.420 0.000 1.172 277 K HN 0.537 nan 8.250 nan 0.000 0.452 278 S N 4.065 119.658 115.700 -0.178 0.000 2.442 278 S HA 0.432 4.902 4.470 0.000 0.000 0.297 278 S C -0.918 173.633 174.600 -0.081 0.000 1.131 278 S CA -0.709 57.409 58.200 -0.137 0.000 1.092 278 S CB 0.489 63.634 63.200 -0.091 0.000 0.998 278 S HN 0.630 nan 8.310 nan 0.000 0.478 279 K N 2.391 122.747 120.400 -0.074 0.000 2.221 279 K HA 0.864 5.184 4.320 0.000 0.000 0.243 279 K C -0.976 175.614 176.600 -0.017 0.000 0.968 279 K CA -1.158 55.111 56.287 -0.031 0.000 0.846 279 K CB 1.682 34.169 32.500 -0.021 0.000 1.141 279 K HN 0.451 nan 8.250 nan 0.000 0.434 280 A N 2.060 124.883 122.820 0.006 0.000 2.330 280 A HA 0.468 4.788 4.320 0.000 0.000 0.313 280 A C -1.118 176.479 177.584 0.022 0.000 1.124 280 A CA -0.945 51.103 52.037 0.017 0.000 0.774 280 A CB 0.708 19.726 19.000 0.030 0.000 1.198 280 A HN 0.730 nan 8.150 nan 0.000 0.465 281 K N 1.336 121.751 120.400 0.025 0.000 2.166 281 K HA 0.595 4.915 4.320 0.000 0.000 0.245 281 K C -0.810 175.810 176.600 0.033 0.000 0.967 281 K CA -0.793 55.511 56.287 0.029 0.000 0.863 281 K CB 1.015 33.534 32.500 0.032 0.000 1.107 281 K HN 0.569 nan 8.250 nan 0.000 0.436 282 D N -0.838 119.580 120.400 0.030 0.000 3.070 282 D HA -0.139 4.501 4.640 0.000 0.000 0.210 282 D C -0.545 175.774 176.300 0.031 0.000 1.103 282 D CA 0.557 54.576 54.000 0.031 0.000 0.980 282 D CB -1.404 39.416 40.800 0.034 0.000 1.100 282 D HN 0.194 nan 8.370 nan 0.000 0.423 283 V N 2.894 122.827 119.914 0.031 0.000 2.425 283 V HA -0.061 4.059 4.120 0.000 0.000 0.276 283 V C 0.822 176.930 176.094 0.024 0.000 1.017 283 V CA -0.015 62.304 62.300 0.031 0.000 1.062 283 V CB 0.522 32.364 31.823 0.031 0.000 0.997 283 V HN 0.090 nan 8.190 nan 0.000 0.476 284 E N 5.362 125.576 120.200 0.023 0.000 1.537 284 E HA -0.276 4.074 4.350 0.000 0.000 0.325 284 E C 1.419 178.025 176.600 0.011 0.000 0.543 284 E CA 0.974 57.383 56.400 0.016 0.000 1.199 284 E CB -1.278 28.430 29.700 0.012 0.000 0.592 284 E HN 1.189 nan 8.360 nan 0.000 0.371 285 G N 2.472 111.278 108.800 0.009 0.000 2.562 285 G HA2 -0.441 3.519 3.960 0.000 0.000 0.241 285 G HA3 -0.441 3.519 3.960 0.000 0.000 0.241 285 G C 0.936 175.838 174.900 0.002 0.000 1.120 285 G CA 0.406 45.508 45.100 0.004 0.000 0.673 285 G HN 0.438 nan 8.290 nan 0.000 0.519 286 I N 2.032 122.606 120.570 0.006 0.000 2.394 286 I HA 0.373 4.543 4.170 0.000 0.000 0.251 286 I C 2.223 178.346 176.117 0.009 0.000 1.136 286 I CA 1.727 63.031 61.300 0.006 0.000 1.425 286 I CB -1.260 36.750 38.000 0.018 0.000 1.079 286 I HN 1.673 nan 8.210 nan 0.000 0.425 287 G N 0.113 108.921 108.800 0.013 0.000 2.475 287 G HA2 -0.174 3.786 3.960 0.000 0.000 0.223 287 G HA3 -0.174 3.786 3.960 0.000 0.000 0.223 287 G C -1.021 173.892 174.900 0.020 0.000 1.201 287 G CA -0.278 44.831 45.100 0.015 0.000 0.962 287 G HN 0.185 nan 8.290 nan 0.000 0.586 288 D N 0.997 121.410 120.400 0.021 0.000 2.168 288 D HA 0.649 5.289 4.640 0.000 0.000 0.246 288 D C 0.728 177.043 176.300 0.025 0.000 1.050 288 D CA 0.521 54.535 54.000 0.023 0.000 0.857 288 D CB 1.744 42.558 40.800 0.024 0.000 1.169 288 D HN 1.214 nan 8.370 nan 0.000 0.453 289 V N -1.275 118.655 119.914 0.026 0.000 3.112 289 V HA 0.572 4.692 4.120 0.000 0.000 0.310 289 V C -1.147 174.962 176.094 0.025 0.000 1.364 289 V CA -1.053 61.264 62.300 0.029 0.000 1.058 289 V CB 2.415 34.261 31.823 0.038 0.000 1.079 289 V HN 0.201 nan 8.190 nan 0.000 0.463 290 D N 0.966 121.383 120.400 0.028 0.000 2.414 290 D HA 0.567 5.207 4.640 0.000 0.000 0.232 290 D C 0.674 176.993 176.300 0.030 0.000 1.070 290 D CA -0.179 53.834 54.000 0.022 0.000 0.839 290 D CB 1.853 42.667 40.800 0.024 0.000 1.079 290 D HN 0.603 nan 8.370 nan 0.000 0.521 291 L N 0.824 122.066 121.223 0.032 0.000 2.509 291 L HA 0.162 4.502 4.340 0.000 0.000 0.222 291 L C 0.267 177.176 176.870 0.064 0.000 1.123 291 L CA 0.221 55.089 54.840 0.047 0.000 0.856 291 L CB -0.040 42.058 42.059 0.066 0.000 0.985 291 L HN 0.080 nan 8.230 nan 0.000 0.456 292 V N -1.278 118.670 119.914 0.057 0.000 2.671 292 V HA 0.450 4.570 4.120 0.000 0.000 0.292 292 V C -1.454 174.663 176.094 0.039 0.000 1.115 292 V CA -0.771 61.592 62.300 0.105 0.000 0.918 292 V CB 1.435 33.305 31.823 0.079 0.000 1.036 292 V HN 0.117 nan 8.190 nan 0.000 0.445 293 N N 3.402 122.163 118.700 0.102 0.000 2.519 293 N HA 0.795 5.535 4.740 0.000 0.000 0.291 293 N C -1.231 174.332 175.510 0.088 0.000 1.107 293 N CA -0.500 52.538 53.050 -0.021 0.000 0.904 293 N CB 2.099 40.578 38.487 -0.013 0.000 1.500 293 N HN 0.910 nan 8.380 nan 0.000 0.510 294 Y N 0.213 120.366 120.300 -0.245 0.000 2.814 294 Y HA 0.643 5.193 4.550 -0.000 0.000 0.348 294 Y C -2.047 173.715 175.900 -0.229 0.000 1.245 294 Y CA -1.316 56.696 58.100 -0.148 0.000 1.086 294 Y CB 0.644 38.927 38.460 -0.295 0.000 1.373 294 Y HN 0.122 nan 8.280 nan 0.000 0.451 295 F N 1.657 121.601 119.950 -0.010 0.000 2.480 295 F HA 0.547 5.074 4.527 0.000 0.000 0.329 295 F C -0.090 175.751 175.800 0.069 0.000 1.091 295 F CA -0.817 57.184 58.000 0.001 0.000 0.972 295 F CB 1.996 41.000 39.000 0.007 0.000 1.150 295 F HN 0.545 nan 8.300 nan 0.000 0.467 296 E N 2.808 123.116 120.200 0.180 0.000 2.210 296 E HA 0.605 4.955 4.350 0.000 0.000 0.266 296 E C -1.920 174.736 176.600 0.093 0.000 0.883 296 E CA -0.396 56.087 56.400 0.139 0.000 0.761 296 E CB 2.201 32.032 29.700 0.217 0.000 1.156 296 E HN 0.484 nan 8.360 nan 0.000 0.412 297 V N 2.851 122.796 119.914 0.052 0.000 2.789 297 V HA 0.865 4.985 4.120 0.000 0.000 0.311 297 V C 0.015 176.212 176.094 0.172 0.000 1.073 297 V CA 0.447 62.813 62.300 0.109 0.000 0.921 297 V CB 1.779 33.676 31.823 0.122 0.000 1.009 297 V HN 0.922 nan 8.190 nan 0.000 0.426 298 G N 3.034 111.921 108.800 0.145 0.000 2.351 298 G HA2 0.647 4.607 3.960 0.000 0.000 0.353 298 G HA3 0.647 4.607 3.960 0.000 0.000 0.353 298 G C -1.076 173.883 174.900 0.097 0.000 1.358 298 G CA 0.278 45.471 45.100 0.156 0.000 0.995 298 G HN 1.599 nan 8.290 nan 0.000 0.611 299 A N -1.066 121.817 122.820 0.105 0.000 2.552 299 A HA 1.002 5.322 4.320 0.000 0.000 0.288 299 A C -0.155 177.492 177.584 0.104 0.000 1.193 299 A CA 0.198 52.282 52.037 0.079 0.000 0.713 299 A CB 1.373 20.422 19.000 0.082 0.000 1.305 299 A HN 1.642 nan 8.150 nan 0.000 0.424 300 T N 0.416 114.997 114.554 0.045 0.000 2.859 300 T HA 0.529 4.879 4.350 0.000 0.000 0.281 300 T C -0.918 173.758 174.700 -0.039 0.000 1.005 300 T CA 0.014 62.079 62.100 -0.059 0.000 1.025 300 T CB 0.903 69.542 68.868 -0.381 0.000 0.977 300 T HN 0.478 nan 8.240 nan 0.000 0.458 301 Y N 1.707 121.838 120.300 -0.282 0.000 2.361 301 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 301 Y C -1.147 174.447 175.900 -0.511 0.000 1.101 301 Y CA -1.227 56.706 58.100 -0.278 0.000 1.137 301 Y CB 0.965 39.306 38.460 -0.198 0.000 1.207 301 Y HN 0.642 nan 8.280 nan 0.000 0.463 302 Y N 6.315 126.124 120.300 -0.818 0.000 2.575 302 Y HA 0.219 4.769 4.550 -0.000 0.000 0.326 302 Y C -0.371 175.152 175.900 -0.627 0.000 0.979 302 Y CA -0.945 56.791 58.100 -0.607 0.000 1.286 302 Y CB 0.135 38.416 38.460 -0.297 0.000 1.093 302 Y HN 0.629 nan 8.280 nan 0.000 0.501 303 F N 2.046 121.740 119.950 -0.426 0.000 2.754 303 F HA -0.084 4.443 4.527 0.000 0.000 0.298 303 F C 0.483 176.220 175.800 -0.106 0.000 1.234 303 F CA -0.031 57.817 58.000 -0.253 0.000 1.460 303 F CB -1.812 37.116 39.000 -0.121 0.000 1.120 303 F HN 0.694 nan 8.300 nan 0.000 0.592 304 N N -0.809 117.951 118.700 0.101 0.000 3.178 304 N HA -0.164 4.576 4.740 0.000 0.000 0.267 304 N C 0.199 175.762 175.510 0.089 0.000 1.187 304 N CA 0.088 53.188 53.050 0.084 0.000 0.684 304 N CB -0.474 38.059 38.487 0.076 0.000 1.690 304 N HN 0.001 nan 8.380 nan 0.000 0.281 305 K N -0.765 119.662 120.400 0.045 0.000 2.367 305 K HA 0.361 4.681 4.320 0.000 0.000 0.194 305 K C 0.278 176.873 176.600 -0.009 0.000 1.027 305 K CA 0.752 57.057 56.287 0.031 0.000 1.075 305 K CB -0.107 32.398 32.500 0.008 0.000 0.845 305 K HN 0.458 nan 8.250 nan 0.000 0.529 306 N N -0.582 118.095 118.700 -0.038 0.000 2.282 306 N HA 0.139 4.879 4.740 0.000 0.000 0.185 306 N C -0.066 175.317 175.510 -0.211 0.000 1.099 306 N CA -0.143 52.813 53.050 -0.157 0.000 0.878 306 N CB 0.360 38.741 38.487 -0.176 0.000 0.993 306 N HN 0.096 nan 8.380 nan 0.000 0.481 307 M N -0.298 119.274 119.600 -0.047 0.000 2.739 307 M HA 0.517 4.997 4.480 0.000 0.000 0.284 307 M C -1.158 175.076 176.300 -0.111 0.000 1.103 307 M CA -0.462 54.843 55.300 0.007 0.000 0.809 307 M CB 1.834 34.581 32.600 0.244 0.000 1.708 307 M HN 0.036 nan 8.290 nan 0.000 0.481 308 S N -1.331 114.211 115.700 -0.264 0.000 2.686 308 S HA 0.590 5.060 4.470 0.000 0.000 0.272 308 S C -1.205 173.047 174.600 -0.580 0.000 0.937 308 S CA -0.425 57.400 58.200 -0.625 0.000 1.009 308 S CB -0.310 62.555 63.200 -0.559 0.000 1.276 308 S HN 1.383 nan 8.310 nan 0.000 0.459 309 T N -1.257 112.939 114.554 -0.597 0.000 2.700 309 T HA 0.814 5.164 4.350 0.000 0.000 0.307 309 T C -1.529 173.011 174.700 -0.267 0.000 1.580 309 T CA -0.356 61.491 62.100 -0.421 0.000 0.992 309 T CB 0.907 69.551 68.868 -0.374 0.000 1.577 309 T HN 2.349 nan 8.240 nan 0.000 0.496 310 Y N -2.057 118.156 120.300 -0.145 0.000 2.662 310 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 310 Y C -1.965 173.909 175.900 -0.043 0.000 1.185 310 Y CA -1.689 56.352 58.100 -0.099 0.000 1.074 310 Y CB 0.716 39.099 38.460 -0.128 0.000 1.330 310 Y HN 0.613 nan 8.280 nan 0.000 0.458 311 V N 1.770 121.809 119.914 0.208 0.000 2.357 311 V HA 0.380 4.500 4.120 0.000 0.000 0.281 311 V C -0.998 175.249 176.094 0.255 0.000 1.015 311 V CA -0.455 61.972 62.300 0.213 0.000 0.827 311 V CB 0.893 32.750 31.823 0.056 0.000 1.018 311 V HN 0.814 nan 8.190 nan 0.000 0.432 312 D N 2.742 123.305 120.400 0.272 0.000 2.225 312 D HA 0.493 5.133 4.640 0.000 0.000 0.249 312 D C -1.371 175.107 176.300 0.298 0.000 1.052 312 D CA -0.097 53.968 54.000 0.108 0.000 0.909 312 D CB 1.578 42.210 40.800 -0.280 0.000 1.186 312 D HN 0.477 nan 8.370 nan 0.000 0.431 313 Y N 3.958 124.358 120.300 0.167 0.000 2.323 313 Y HA 0.374 4.924 4.550 -0.000 0.000 0.322 313 Y C -1.884 174.133 175.900 0.195 0.000 1.133 313 Y CA -1.304 56.934 58.100 0.230 0.000 1.093 313 Y CB 0.647 39.197 38.460 0.149 0.000 1.203 313 Y HN 0.240 nan 8.280 nan 0.000 0.427 314 I N 8.208 128.779 120.570 0.001 0.000 2.354 314 I HA 0.305 4.475 4.170 0.000 0.000 0.286 314 I C -0.897 174.949 176.117 -0.452 0.000 1.007 314 I CA -0.879 60.167 61.300 -0.422 0.000 1.167 314 I CB 1.153 38.599 38.000 -0.924 0.000 1.320 314 I HN 0.433 nan 8.210 nan 0.000 0.458 315 I N 6.560 126.894 120.570 -0.393 0.000 2.337 315 I HA 0.238 4.408 4.170 0.000 0.000 0.285 315 I C 0.385 176.501 176.117 -0.000 0.000 1.041 315 I CA -0.519 60.658 61.300 -0.204 0.000 1.199 315 I CB 0.119 37.987 38.000 -0.219 0.000 1.370 315 I HN 0.346 nan 8.210 nan 0.000 0.470 316 N N 4.732 123.424 118.700 -0.012 0.000 2.437 316 N HA 0.128 4.868 4.740 0.000 0.000 0.243 316 N C 0.826 176.380 175.510 0.074 0.000 1.041 316 N CA -0.063 52.997 53.050 0.017 0.000 0.940 316 N CB 0.984 39.447 38.487 -0.041 0.000 1.133 316 N HN 0.292 nan 8.380 nan 0.000 0.506 317 Q N 2.431 122.305 119.800 0.123 0.000 2.297 317 Q HA 0.123 4.463 4.340 0.000 0.000 0.204 317 Q C 0.613 176.664 176.000 0.085 0.000 0.962 317 Q CA 0.415 56.289 55.803 0.120 0.000 0.879 317 Q CB 0.015 28.853 28.738 0.167 0.000 0.947 317 Q HN 0.637 nan 8.270 nan 0.000 0.462 318 I N 1.517 122.134 120.570 0.079 0.000 3.494 318 I HA -0.080 4.090 4.170 0.000 0.000 0.266 318 I C 0.849 177.000 176.117 0.056 0.000 1.264 318 I CA 0.576 61.914 61.300 0.064 0.000 1.230 318 I CB 0.177 38.216 38.000 0.064 0.000 1.420 318 I HN 0.280 nan 8.210 nan 0.000 0.675 319 D N -0.350 120.081 120.400 0.052 0.000 2.867 319 D HA 0.187 4.827 4.640 0.000 0.000 0.308 319 D C 0.411 176.742 176.300 0.051 0.000 1.202 319 D CA -0.241 53.788 54.000 0.048 0.000 1.035 319 D CB 0.845 41.672 40.800 0.045 0.000 1.427 319 D HN 0.317 nan 8.370 nan 0.000 0.570 320 S N -0.302 115.427 115.700 0.049 0.000 2.370 320 S HA -0.134 4.336 4.470 0.000 0.000 0.226 320 S C 0.944 175.591 174.600 0.079 0.000 1.033 320 S CA 1.422 59.657 58.200 0.058 0.000 1.011 320 S CB -0.330 62.898 63.200 0.047 0.000 0.852 320 S HN 0.487 nan 8.310 nan 0.000 0.457 321 D N 1.441 121.880 120.400 0.064 0.000 2.349 321 D HA 0.057 4.697 4.640 0.000 0.000 0.224 321 D C 0.382 176.725 176.300 0.073 0.000 1.029 321 D CA -0.004 54.031 54.000 0.058 0.000 0.879 321 D CB -0.637 40.183 40.800 0.034 0.000 0.906 321 D HN 0.382 nan 8.370 nan 0.000 0.528 322 N N 1.933 120.689 118.700 0.093 0.000 2.374 322 N HA -0.114 4.626 4.740 0.000 0.000 0.269 322 N C 1.130 176.734 175.510 0.156 0.000 1.310 322 N CA 0.004 53.114 53.050 0.100 0.000 0.877 322 N CB 0.553 39.094 38.487 0.089 0.000 1.096 322 N HN -0.144 nan 8.380 nan 0.000 0.484 323 K N 3.688 124.151 120.400 0.105 0.000 2.152 323 K HA -0.136 4.184 4.320 0.000 0.000 0.206 323 K C 1.592 178.328 176.600 0.226 0.000 1.048 323 K CA 1.067 57.414 56.287 0.099 0.000 0.933 323 K CB -0.035 32.488 32.500 0.039 0.000 0.721 323 K HN 0.633 nan 8.250 nan 0.000 0.447 324 L N -1.045 120.291 121.223 0.188 0.000 2.221 324 L HA 0.091 4.431 4.340 0.000 0.000 0.202 324 L C 0.789 177.721 176.870 0.103 0.000 1.074 324 L CA 0.672 55.603 54.840 0.150 0.000 0.795 324 L CB 0.024 42.122 42.059 0.065 0.000 0.960 324 L HN 0.414 nan 8.230 nan 0.000 0.458 325 G N 1.001 109.852 108.800 0.085 0.000 2.392 325 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 325 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 325 G C -0.138 174.720 174.900 -0.070 0.000 1.097 325 G CA -0.161 44.928 45.100 -0.018 0.000 0.840 325 G HN 0.035 nan 8.290 nan 0.000 0.492 326 V N 0.474 120.374 119.914 -0.025 0.000 2.599 326 V HA 0.502 4.622 4.120 0.000 0.000 0.300 326 V C 1.885 177.957 176.094 -0.037 0.000 1.034 326 V CA 0.113 62.390 62.300 -0.039 0.000 1.115 326 V CB 0.343 32.164 31.823 -0.003 0.000 0.934 326 V HN 1.216 nan 8.190 nan 0.000 0.485 327 G N 3.792 112.554 108.800 -0.063 0.000 2.902 327 G HA2 0.183 4.143 3.960 0.000 0.000 0.240 327 G HA3 0.183 4.143 3.960 0.000 0.000 0.240 327 G C 0.770 175.666 174.900 -0.007 0.000 1.244 327 G CA 0.218 45.292 45.100 -0.044 0.000 0.862 327 G HN 1.258 nan 8.290 nan 0.000 0.603 328 S N -1.124 114.580 115.700 0.005 0.000 2.733 328 S HA 0.212 4.682 4.470 0.000 0.000 0.247 328 S C -0.026 174.590 174.600 0.027 0.000 1.043 328 S CA -0.387 57.829 58.200 0.026 0.000 1.066 328 S CB 0.624 63.842 63.200 0.031 0.000 1.045 328 S HN 0.485 nan 8.310 nan 0.000 0.586 329 D N 2.565 122.975 120.400 0.017 0.000 2.312 329 D HA 0.415 5.055 4.640 0.000 0.000 0.248 329 D C -0.719 175.595 176.300 0.024 0.000 1.086 329 D CA -0.044 53.970 54.000 0.024 0.000 0.948 329 D CB 0.940 41.752 40.800 0.021 0.000 1.162 329 D HN 0.078 nan 8.370 nan 0.000 0.446 330 D N -0.116 120.312 120.400 0.047 0.000 2.264 330 D HA 0.352 4.992 4.640 0.000 0.000 0.249 330 D C -0.310 176.031 176.300 0.067 0.000 1.070 330 D CA 0.208 54.243 54.000 0.059 0.000 0.912 330 D CB 1.046 41.946 40.800 0.166 0.000 1.193 330 D HN 0.042 nan 8.370 nan 0.000 0.427 331 T N 0.405 114.974 114.554 0.025 0.000 2.876 331 T HA 0.538 4.888 4.350 0.000 0.000 0.289 331 T C -0.530 174.330 174.700 0.267 0.000 1.014 331 T CA -0.693 61.434 62.100 0.046 0.000 0.986 331 T CB 1.537 70.277 68.868 -0.214 0.000 1.021 331 T HN 0.026 nan 8.240 nan 0.000 0.458 332 V N 1.464 121.598 119.914 0.366 0.000 2.540 332 V HA 0.864 4.984 4.120 0.000 0.000 0.302 332 V C 0.000 176.428 176.094 0.556 0.000 1.035 332 V CA -1.120 61.466 62.300 0.477 0.000 0.873 332 V CB 1.435 33.340 31.823 0.137 0.000 0.992 332 V HN 1.106 nan 8.190 nan 0.000 0.428 333 A N 3.689 126.861 122.820 0.586 0.000 2.324 333 A HA 0.914 5.234 4.320 0.000 0.000 0.330 333 A C -0.822 177.024 177.584 0.437 0.000 1.165 333 A CA -0.691 51.714 52.037 0.614 0.000 0.813 333 A CB 1.729 20.972 19.000 0.406 0.000 1.197 333 A HN 0.831 nan 8.150 nan 0.000 0.484 334 V N 1.140 121.298 119.914 0.407 0.000 2.733 334 V HA 0.795 4.915 4.120 0.000 0.000 0.306 334 V C 0.224 176.302 176.094 -0.027 0.000 1.084 334 V CA 0.528 62.905 62.300 0.128 0.000 0.905 334 V CB 2.120 34.003 31.823 0.101 0.000 1.010 334 V HN 1.565 nan 8.190 nan 0.000 0.424 335 G N 4.640 113.113 108.800 -0.546 0.000 2.698 335 G HA2 0.704 4.664 3.960 0.000 0.000 0.293 335 G HA3 0.704 4.664 3.960 0.000 0.000 0.293 335 G C -1.860 172.730 174.900 -0.517 0.000 1.437 335 G CA -0.455 44.395 45.100 -0.415 0.000 0.852 335 G HN 0.886 nan 8.290 nan 0.000 0.499 336 I N -0.246 120.213 120.570 -0.184 0.000 2.582 336 I HA 0.799 4.969 4.170 0.000 0.000 0.292 336 I C -1.600 174.519 176.117 0.003 0.000 1.066 336 I CA -1.153 60.082 61.300 -0.108 0.000 1.053 336 I CB 2.177 40.152 38.000 -0.042 0.000 1.241 336 I HN 0.312 nan 8.210 nan 0.000 0.421 337 V N 8.142 128.072 119.914 0.026 0.000 2.658 337 V HA 0.152 4.272 4.120 0.000 0.000 0.259 337 V C -0.412 175.740 176.094 0.096 0.000 0.933 337 V CA -0.350 61.990 62.300 0.066 0.000 0.871 337 V CB 0.875 32.744 31.823 0.076 0.000 1.062 337 V HN 0.829 nan 8.190 nan 0.000 0.479 338 Y N 4.551 124.869 120.300 0.029 0.000 2.414 338 Y HA 0.612 5.162 4.550 -0.000 0.000 0.421 338 Y C 0.490 176.447 175.900 0.096 0.000 1.365 338 Y CA 0.967 59.107 58.100 0.066 0.000 1.949 338 Y CB 0.607 39.104 38.460 0.063 0.000 1.747 338 Y HN 0.663 nan 8.280 nan 0.000 0.649 339 Q N -0.396 119.101 119.800 -0.504 0.000 3.020 339 Q HA 0.219 4.559 4.340 0.000 0.000 0.288 339 Q C -2.104 173.913 176.000 0.027 0.000 0.909 339 Q CA -0.780 55.075 55.803 0.087 0.000 0.852 339 Q CB -0.141 28.618 28.738 0.035 0.000 1.807 339 Q HN 0.782 nan 8.270 nan 0.000 0.562 340 F N 0.000 119.969 119.950 0.032 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 58.040 58.000 0.066 0.000 1.383 340 F CB 0.000 39.109 39.000 0.182 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574