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_C DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.713 177.584 0.215 0.000 1.274 1 A CA 0.000 52.169 52.037 0.220 0.000 0.836 1 A CB 0.000 19.140 19.000 0.233 0.000 0.831 2 E N 1.409 121.699 120.200 0.149 0.000 2.324 2 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 2 E C 0.580 177.273 176.600 0.154 0.000 1.028 2 E CA -0.060 56.426 56.400 0.143 0.000 0.890 2 E CB 0.291 30.044 29.700 0.089 0.000 1.004 2 E HN 0.614 nan 8.360 nan 0.000 0.431 3 I N 2.523 123.208 120.570 0.191 0.000 3.708 3 I HA 0.203 4.373 4.170 -0.000 0.000 0.302 3 I C 0.009 176.260 176.117 0.223 0.000 1.255 3 I CA -0.289 61.125 61.300 0.189 0.000 1.362 3 I CB 0.140 38.256 38.000 0.193 0.000 1.100 3 I HN 0.364 nan 8.210 nan 0.000 0.434 4 Y N 2.279 122.619 120.300 0.066 0.000 2.477 4 Y HA 0.654 5.204 4.550 -0.000 0.000 0.347 4 Y C -1.528 174.395 175.900 0.039 0.000 0.981 4 Y CA -1.537 56.591 58.100 0.047 0.000 1.033 4 Y CB 1.573 40.057 38.460 0.041 0.000 1.245 4 Y HN 0.020 nan 8.280 nan 0.000 0.455 5 N N 4.710 122.857 118.700 -0.920 0.000 2.976 5 N HA 0.263 5.003 4.740 -0.000 0.000 0.249 5 N C -2.242 172.911 175.510 -0.595 0.000 1.258 5 N CA -0.490 52.054 53.050 -0.842 0.000 0.864 5 N CB 0.978 39.269 38.487 -0.327 0.000 1.551 5 N HN 0.758 nan 8.380 nan 0.000 0.607 6 K N 1.505 121.555 120.400 -0.584 0.000 2.502 6 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 6 K C -1.111 175.437 176.600 -0.085 0.000 0.938 6 K CA -0.733 55.440 56.287 -0.189 0.000 0.819 6 K CB 1.900 34.368 32.500 -0.053 0.000 1.333 6 K HN 0.303 nan 8.250 nan 0.000 0.434 7 D N 0.943 121.318 120.400 -0.041 0.000 2.798 7 D HA -0.149 4.491 4.640 -0.000 0.000 0.237 7 D C 0.819 177.123 176.300 0.006 0.000 1.092 7 D CA 1.439 55.438 54.000 -0.001 0.000 0.727 7 D CB -1.263 39.554 40.800 0.028 0.000 1.087 7 D HN 1.081 nan 8.370 nan 0.000 0.437 8 G N 0.175 108.970 108.800 -0.009 0.000 2.507 8 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.240 8 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.240 8 G C 0.320 175.223 174.900 0.004 0.000 1.119 8 G CA 0.523 45.623 45.100 0.001 0.000 0.664 8 G HN 0.568 nan 8.290 nan 0.000 0.516 9 N N 1.255 119.967 118.700 0.019 0.000 2.430 9 N HA 0.498 5.238 4.740 -0.000 0.000 0.265 9 N C -0.124 175.382 175.510 -0.007 0.000 1.100 9 N CA 0.228 53.314 53.050 0.060 0.000 0.961 9 N CB 0.660 39.247 38.487 0.167 0.000 1.075 9 N HN 0.817 nan 8.380 nan 0.000 0.478 10 K N 1.679 122.093 120.400 0.023 0.000 2.292 10 K HA 0.648 4.968 4.320 -0.000 0.000 0.257 10 K C -1.435 175.227 176.600 0.103 0.000 0.940 10 K CA -0.782 55.504 56.287 -0.003 0.000 0.811 10 K CB 1.324 33.825 32.500 0.001 0.000 1.120 10 K HN 0.105 nan 8.250 nan 0.000 0.428 11 V N 1.810 121.836 119.914 0.187 0.000 2.960 11 V HA 0.411 4.531 4.120 -0.000 0.000 0.315 11 V C -1.172 175.028 176.094 0.177 0.000 1.087 11 V CA -0.729 61.668 62.300 0.162 0.000 0.982 11 V CB 1.992 33.906 31.823 0.152 0.000 1.039 11 V HN 0.974 nan 8.190 nan 0.000 0.437 12 D N 2.620 123.133 120.400 0.188 0.000 2.421 12 D HA 0.291 4.931 4.640 -0.000 0.000 0.254 12 D C -1.181 175.348 176.300 0.383 0.000 1.238 12 D CA -0.394 53.757 54.000 0.252 0.000 0.919 12 D CB 1.599 42.524 40.800 0.209 0.000 1.152 12 D HN 0.324 nan 8.370 nan 0.000 0.552 13 L N 5.855 127.299 121.223 0.368 0.000 2.319 13 L HA 0.445 4.785 4.340 -0.000 0.000 0.280 13 L C -1.335 175.843 176.870 0.514 0.000 1.099 13 L CA -0.109 54.981 54.840 0.417 0.000 0.828 13 L CB 0.065 42.342 42.059 0.364 0.000 1.150 13 L HN 0.354 nan 8.230 nan 0.000 0.442 14 Y N 3.180 123.616 120.300 0.227 0.000 2.552 14 Y HA 0.895 5.445 4.550 -0.000 0.000 0.337 14 Y C -0.425 175.187 175.900 -0.479 0.000 1.094 14 Y CA -0.466 57.478 58.100 -0.258 0.000 1.028 14 Y CB 1.124 39.484 38.460 -0.167 0.000 1.321 14 Y HN 0.813 nan 8.280 nan 0.000 0.456 15 G N 2.180 110.368 108.800 -1.021 0.000 2.570 15 G HA2 0.651 4.611 3.960 -0.000 0.000 0.310 15 G HA3 0.651 4.611 3.960 -0.000 0.000 0.310 15 G C -1.975 172.747 174.900 -0.297 0.000 1.266 15 G CA -1.006 43.801 45.100 -0.487 0.000 0.825 15 G HN 0.899 nan 8.290 nan 0.000 0.483 16 K N -1.952 118.417 120.400 -0.052 0.000 2.305 16 K HA 0.810 5.130 4.320 -0.000 0.000 0.268 16 K C -1.307 175.305 176.600 0.021 0.000 1.034 16 K CA -0.796 55.531 56.287 0.068 0.000 0.879 16 K CB 1.960 34.489 32.500 0.048 0.000 1.506 16 K HN 1.475 nan 8.250 nan 0.000 0.425 17 A N 0.948 123.774 122.820 0.011 0.000 2.768 17 A HA 0.421 4.741 4.320 -0.000 0.000 0.299 17 A C -1.477 176.029 177.584 -0.131 0.000 1.171 17 A CA -0.565 51.420 52.037 -0.087 0.000 0.759 17 A CB 1.015 19.960 19.000 -0.092 0.000 1.267 17 A HN 0.257 nan 8.150 nan 0.000 0.421 18 V N 2.475 122.201 119.914 -0.314 0.000 2.334 18 V HA 0.545 4.665 4.120 -0.000 0.000 0.267 18 V C 0.923 176.831 176.094 -0.309 0.000 1.040 18 V CA 0.266 62.347 62.300 -0.365 0.000 0.866 18 V CB 1.385 32.839 31.823 -0.615 0.000 1.019 18 V HN 0.986 nan 8.190 nan 0.000 0.468 19 G N 5.986 114.688 108.800 -0.163 0.000 2.393 19 G HA2 0.522 4.482 3.960 -0.000 0.000 0.311 19 G HA3 0.522 4.482 3.960 -0.000 0.000 0.311 19 G C -0.938 173.949 174.900 -0.022 0.000 1.067 19 G CA -0.154 44.897 45.100 -0.083 0.000 1.000 19 G HN 0.474 nan 8.290 nan 0.000 0.422 20 L N 1.796 123.046 121.223 0.045 0.000 2.319 20 L HA 0.784 5.124 4.340 -0.000 0.000 0.267 20 L C -0.795 176.191 176.870 0.193 0.000 1.011 20 L CA -1.189 53.743 54.840 0.154 0.000 0.818 20 L CB 2.438 44.633 42.059 0.226 0.000 1.316 20 L HN 0.611 nan 8.230 nan 0.000 0.432 21 H N 0.781 119.937 119.070 0.144 0.000 2.954 21 H HA 0.546 5.102 4.556 -0.000 0.000 0.361 21 H C -1.617 173.790 175.328 0.132 0.000 1.122 21 H CA -0.351 55.695 56.048 -0.003 0.000 1.217 21 H CB 1.158 30.869 29.762 -0.085 0.000 1.776 21 H HN 0.362 nan 8.280 nan 0.000 0.533 22 Y N 3.314 123.295 120.300 -0.531 0.000 2.387 22 Y HA 0.414 4.964 4.550 0.000 0.000 0.330 22 Y C -0.705 174.781 175.900 -0.691 0.000 1.133 22 Y CA -0.996 56.910 58.100 -0.324 0.000 1.152 22 Y CB 0.825 39.195 38.460 -0.150 0.000 1.215 22 Y HN 0.477 nan 8.280 nan 0.000 0.466 23 F N 0.902 120.984 119.950 0.220 0.000 2.507 23 F HA 0.595 5.122 4.527 0.000 0.000 0.328 23 F C -0.152 175.715 175.800 0.112 0.000 1.136 23 F CA -0.450 57.646 58.000 0.160 0.000 0.930 23 F CB 1.929 41.015 39.000 0.143 0.000 1.166 23 F HN 0.217 nan 8.300 nan 0.000 0.436 24 S N 1.616 117.445 115.700 0.216 0.000 2.533 24 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 24 S C -0.970 173.700 174.600 0.116 0.000 1.143 24 S CA -1.200 57.086 58.200 0.144 0.000 0.891 24 S CB 1.913 65.175 63.200 0.104 0.000 1.105 24 S HN 0.618 nan 8.310 nan 0.000 0.468 25 K N 2.089 122.548 120.400 0.098 0.000 2.404 25 K HA 0.284 4.604 4.320 -0.000 0.000 0.271 25 K C 1.177 177.817 176.600 0.066 0.000 1.130 25 K CA 1.310 57.645 56.287 0.080 0.000 1.181 25 K CB -0.848 31.691 32.500 0.065 0.000 0.840 25 K HN 0.872 nan 8.250 nan 0.000 0.483 26 G N 4.254 113.096 108.800 0.071 0.000 2.602 26 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.310 26 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.310 26 G C 0.716 175.647 174.900 0.052 0.000 1.183 26 G CA 0.440 45.574 45.100 0.058 0.000 0.979 26 G HN 0.816 nan 8.290 nan 0.000 0.545 27 N N 3.277 121.997 118.700 0.033 0.000 2.571 27 N HA 0.242 4.982 4.740 -0.000 0.000 0.189 27 N C 1.943 177.459 175.510 0.010 0.000 1.154 27 N CA 1.756 54.817 53.050 0.018 0.000 0.907 27 N CB -0.867 37.625 38.487 0.008 0.000 0.977 27 N HN 2.072 nan 8.380 nan 0.000 0.449 28 G N 0.336 109.150 108.800 0.024 0.000 2.205 28 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.269 28 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.269 28 G C 0.755 175.658 174.900 0.004 0.000 0.977 28 G CA 0.675 45.787 45.100 0.020 0.000 0.652 28 G HN 0.551 nan 8.290 nan 0.000 0.539 29 E N -0.290 119.908 120.200 -0.003 0.000 2.442 29 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 29 E C 1.594 178.189 176.600 -0.010 0.000 1.030 29 E CA 0.223 56.613 56.400 -0.016 0.000 0.869 29 E CB -0.037 29.649 29.700 -0.024 0.000 0.857 29 E HN 0.555 nan 8.360 nan 0.000 0.505 30 N N 0.677 119.380 118.700 0.006 0.000 2.238 30 N HA -0.003 4.737 4.740 -0.000 0.000 0.235 30 N C -0.115 175.414 175.510 0.033 0.000 1.209 30 N CA -0.053 53.006 53.050 0.014 0.000 0.879 30 N CB 0.658 39.154 38.487 0.014 0.000 1.136 30 N HN -0.017 nan 8.380 nan 0.000 0.517 31 S N -0.679 115.041 115.700 0.033 0.000 2.694 31 S HA 0.105 4.575 4.470 -0.000 0.000 0.278 31 S C 1.050 175.691 174.600 0.068 0.000 1.152 31 S CA -0.559 57.673 58.200 0.052 0.000 1.010 31 S CB 0.594 63.827 63.200 0.056 0.000 1.104 31 S HN 0.244 nan 8.310 nan 0.000 0.547 32 Y N 0.325 120.562 120.300 -0.105 0.000 2.269 32 Y HA 0.324 4.874 4.550 -0.000 0.000 0.294 32 Y C 2.011 177.830 175.900 -0.136 0.000 1.120 32 Y CA 1.576 59.582 58.100 -0.157 0.000 1.159 32 Y CB -0.873 37.401 38.460 -0.310 0.000 1.024 32 Y HN 0.696 nan 8.280 nan 0.000 0.532 33 G N -0.891 107.728 108.800 -0.301 0.000 2.743 33 G HA2 0.443 4.403 3.960 -0.000 0.000 0.206 33 G HA3 0.443 4.403 3.960 -0.000 0.000 0.206 33 G C 0.563 175.542 174.900 0.132 0.000 1.115 33 G CA 0.419 45.393 45.100 -0.210 0.000 0.782 33 G HN 0.927 nan 8.290 nan 0.000 0.524 34 G N -0.262 108.602 108.800 0.107 0.000 2.297 34 G HA2 0.200 4.160 3.960 -0.000 0.000 0.209 34 G HA3 0.200 4.160 3.960 -0.000 0.000 0.209 34 G C -1.283 173.679 174.900 0.103 0.000 1.267 34 G CA 0.002 45.135 45.100 0.055 0.000 1.127 34 G HN 1.073 nan 8.290 nan 0.000 0.498 35 N N -0.041 118.659 118.700 0.000 0.000 4.526 35 N HA 0.594 5.334 4.740 -0.000 0.000 0.186 35 N C -0.120 175.258 175.510 -0.220 0.000 1.053 35 N CA 1.067 54.087 53.050 -0.050 0.000 1.091 35 N CB 1.092 39.583 38.487 0.006 0.000 1.605 35 N HN 2.692 nan 8.380 nan 0.000 0.717 36 G N 2.063 110.565 108.800 -0.496 0.000 2.250 36 G HA2 0.022 3.982 3.960 -0.000 0.000 0.252 36 G HA3 0.022 3.982 3.960 -0.000 0.000 0.252 36 G C -1.778 172.489 174.900 -1.053 0.000 1.325 36 G CA -0.059 44.666 45.100 -0.625 0.000 1.091 36 G HN 0.817 nan 8.290 nan 0.000 0.476 37 D N -0.261 119.858 120.400 -0.468 0.000 2.283 37 D HA 0.738 5.378 4.640 -0.000 0.000 0.248 37 D C 1.211 177.391 176.300 -0.201 0.000 1.072 37 D CA -0.326 53.551 54.000 -0.205 0.000 0.929 37 D CB 0.881 41.683 40.800 0.003 0.000 1.182 37 D HN 0.418 nan 8.370 nan 0.000 0.433 38 M N 0.181 119.717 119.600 -0.106 0.000 1.893 38 M HA 0.028 4.508 4.480 -0.000 0.000 0.389 38 M C 0.094 176.440 176.300 0.077 0.000 0.807 38 M CA -0.158 55.078 55.300 -0.106 0.000 1.178 38 M CB -0.554 31.874 32.600 -0.287 0.000 2.351 38 M HN 0.319 nan 8.290 nan 0.000 0.819 39 T N 4.062 118.648 114.554 0.053 0.000 2.425 39 T HA -0.157 4.193 4.350 -0.000 0.000 0.225 39 T C -0.624 174.081 174.700 0.009 0.000 1.154 39 T CA 1.233 63.328 62.100 -0.009 0.000 3.796 39 T CB -1.344 67.521 68.868 -0.005 0.000 0.622 39 T HN 0.388 nan 8.240 nan 0.000 0.223 40 Y N 0.386 120.673 120.300 -0.022 0.000 2.633 40 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 40 Y C -0.324 175.564 175.900 -0.019 0.000 1.045 40 Y CA -1.721 56.364 58.100 -0.025 0.000 1.098 40 Y CB 1.094 39.524 38.460 -0.050 0.000 1.296 40 Y HN 0.480 nan 8.280 nan 0.000 0.494 41 A N 1.436 124.244 122.820 -0.020 0.000 2.486 41 A HA 0.935 5.255 4.320 -0.000 0.000 0.289 41 A C -1.234 176.326 177.584 -0.040 0.000 1.176 41 A CA -1.182 50.795 52.037 -0.100 0.000 0.757 41 A CB 1.792 20.726 19.000 -0.110 0.000 1.337 41 A HN 0.631 nan 8.150 nan 0.000 0.423 42 R N -0.619 119.803 120.500 -0.129 0.000 2.686 42 R HA 0.786 5.126 4.340 -0.000 0.000 0.286 42 R C -1.908 174.197 176.300 -0.325 0.000 0.969 42 R CA -0.758 55.228 56.100 -0.191 0.000 0.898 42 R CB 1.333 31.581 30.300 -0.086 0.000 1.183 42 R HN 0.676 nan 8.270 nan 0.000 0.456 43 L N 0.005 120.946 121.223 -0.469 0.000 2.445 43 L HA 0.863 5.203 4.340 -0.000 0.000 0.262 43 L C -0.565 175.931 176.870 -0.623 0.000 0.974 43 L CA -0.048 54.534 54.840 -0.431 0.000 0.822 43 L CB 2.454 44.283 42.059 -0.383 0.000 1.339 43 L HN 0.749 nan 8.230 nan 0.000 0.409 44 G N 2.372 110.772 108.800 -0.667 0.000 2.495 44 G HA2 0.630 4.590 3.960 -0.000 0.000 0.294 44 G HA3 0.630 4.590 3.960 -0.000 0.000 0.294 44 G C -2.124 172.567 174.900 -0.347 0.000 1.397 44 G CA -0.140 44.492 45.100 -0.780 0.000 0.790 44 G HN 1.000 nan 8.290 nan 0.000 0.486 45 F N -0.693 119.252 119.950 -0.008 0.000 2.622 45 F HA 0.748 5.275 4.527 -0.000 0.000 0.318 45 F C -1.319 174.710 175.800 0.381 0.000 1.135 45 F CA -2.498 55.657 58.000 0.257 0.000 1.015 45 F CB 1.124 40.267 39.000 0.239 0.000 1.275 45 F HN 0.482 nan 8.300 nan 0.000 0.457 46 K N 1.985 122.763 120.400 0.630 0.000 2.159 46 K HA 0.787 5.107 4.320 -0.000 0.000 0.266 46 K C -0.256 176.418 176.600 0.124 0.000 0.975 46 K CA -0.713 55.783 56.287 0.349 0.000 0.865 46 K CB 1.976 34.625 32.500 0.249 0.000 1.087 46 K HN 1.095 nan 8.250 nan 0.000 0.446 47 G N 1.466 110.310 108.800 0.073 0.000 2.620 47 G HA2 0.409 4.369 3.960 -0.000 0.000 0.301 47 G HA3 0.409 4.369 3.960 -0.000 0.000 0.301 47 G C -1.582 173.399 174.900 0.135 0.000 1.347 47 G CA -0.314 44.794 45.100 0.014 0.000 0.971 47 G HN 0.555 nan 8.290 nan 0.000 0.488 48 E N 0.727 120.995 120.200 0.113 0.000 2.651 48 E HA 0.203 4.553 4.350 -0.000 0.000 0.360 48 E C -1.514 175.127 176.600 0.068 0.000 0.932 48 E CA -0.545 55.929 56.400 0.123 0.000 0.761 48 E CB 1.276 31.073 29.700 0.163 0.000 1.462 48 E HN 0.507 nan 8.360 nan 0.000 0.392 49 T N 3.102 117.685 114.554 0.048 0.000 2.780 49 T HA 0.223 4.573 4.350 -0.000 0.000 0.294 49 T C -0.152 174.553 174.700 0.009 0.000 0.949 49 T CA -0.129 61.989 62.100 0.029 0.000 1.074 49 T CB 0.972 69.856 68.868 0.026 0.000 0.910 49 T HN 0.454 nan 8.240 nan 0.000 0.501 50 Q N 4.333 124.139 119.800 0.010 0.000 2.307 50 Q HA 0.281 4.621 4.340 -0.000 0.000 0.259 50 Q C 1.207 177.207 176.000 0.000 0.000 0.998 50 Q CA -0.307 55.499 55.803 0.005 0.000 0.923 50 Q CB 0.864 29.610 28.738 0.013 0.000 1.196 50 Q HN 0.780 nan 8.270 nan 0.000 0.416 51 I N -0.203 120.359 120.570 -0.013 0.000 3.419 51 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 51 I C 0.489 176.603 176.117 -0.005 0.000 1.268 51 I CA 0.171 61.461 61.300 -0.017 0.000 1.414 51 I CB -0.441 37.534 38.000 -0.041 0.000 1.074 51 I HN 0.557 nan 8.210 nan 0.000 0.457 52 N N -0.319 118.388 118.700 0.011 0.000 3.631 52 N HA 0.076 4.816 4.740 -0.000 0.000 0.366 52 N C 0.264 175.801 175.510 0.045 0.000 1.369 52 N CA 0.119 53.187 53.050 0.030 0.000 0.757 52 N CB -0.004 38.506 38.487 0.038 0.000 2.886 52 N HN -0.196 nan 8.380 nan 0.000 0.480 53 S N -0.273 115.463 115.700 0.059 0.000 2.341 53 S HA 0.030 4.500 4.470 -0.000 0.000 0.216 53 S C 0.691 175.342 174.600 0.085 0.000 1.034 53 S CA 1.344 59.578 58.200 0.057 0.000 0.964 53 S CB -0.513 62.715 63.200 0.046 0.000 0.882 53 S HN 0.626 nan 8.310 nan 0.000 0.469 54 D N 1.083 121.566 120.400 0.137 0.000 2.137 54 D HA 0.074 4.714 4.640 -0.000 0.000 0.202 54 D C 0.536 177.064 176.300 0.380 0.000 0.970 54 D CA 0.413 54.542 54.000 0.216 0.000 0.837 54 D CB -0.250 40.681 40.800 0.220 0.000 0.981 54 D HN 0.216 nan 8.370 nan 0.000 0.475 55 L N 0.696 122.079 121.223 0.267 0.000 2.326 55 L HA 0.238 4.578 4.340 -0.000 0.000 0.278 55 L C -0.280 176.585 176.870 -0.007 0.000 1.092 55 L CA 0.468 55.333 54.840 0.042 0.000 0.810 55 L CB 1.661 43.603 42.059 -0.196 0.000 1.153 55 L HN -0.247 nan 8.230 nan 0.000 0.439 56 T N 3.257 117.774 114.554 -0.061 0.000 2.928 56 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 56 T C -0.250 174.331 174.700 -0.199 0.000 1.000 56 T CA -0.539 61.505 62.100 -0.093 0.000 0.989 56 T CB 1.448 70.272 68.868 -0.074 0.000 1.005 56 T HN 0.718 nan 8.240 nan 0.000 0.442 57 G N 2.785 111.498 108.800 -0.144 0.000 2.343 57 G HA2 0.626 4.586 3.960 -0.000 0.000 0.319 57 G HA3 0.626 4.586 3.960 -0.000 0.000 0.319 57 G C -1.242 173.604 174.900 -0.090 0.000 1.126 57 G CA -0.493 44.511 45.100 -0.160 0.000 0.889 57 G HN 0.563 nan 8.290 nan 0.000 0.457 58 Y N 0.099 120.422 120.300 0.038 0.000 2.602 58 Y HA 0.890 5.440 4.550 -0.000 0.000 0.342 58 Y C 0.184 176.138 175.900 0.089 0.000 1.029 58 Y CA -2.806 55.329 58.100 0.059 0.000 1.080 58 Y CB 1.222 39.723 38.460 0.069 0.000 1.284 58 Y HN 0.769 nan 8.280 nan 0.000 0.485 59 G N 0.290 109.335 108.800 0.408 0.000 2.672 59 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 59 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 59 G C -2.133 173.022 174.900 0.425 0.000 1.375 59 G CA -0.932 44.404 45.100 0.394 0.000 0.890 59 G HN 0.941 nan 8.290 nan 0.000 0.476 60 Q N -0.909 119.265 119.800 0.623 0.000 2.776 60 Q HA 0.402 4.742 4.340 -0.000 0.000 0.289 60 Q C -2.521 173.742 176.000 0.438 0.000 0.912 60 Q CA -0.855 55.383 55.803 0.726 0.000 0.789 60 Q CB 2.387 31.450 28.738 0.542 0.000 1.498 60 Q HN 0.715 nan 8.270 nan 0.000 0.408 61 W N 1.720 123.066 121.300 0.076 0.000 3.167 61 W HA 0.672 5.332 4.660 0.000 0.000 0.324 61 W C -1.865 174.487 176.519 -0.280 0.000 1.230 61 W CA -0.226 56.938 57.345 -0.302 0.000 1.184 61 W CB 1.780 30.793 29.460 -0.746 0.000 1.414 61 W HN 0.718 nan 8.180 nan 0.000 0.551 62 E N 4.292 123.747 120.200 -1.241 0.000 2.415 62 E HA 0.160 4.510 4.350 -0.000 0.000 0.302 62 E C -2.361 173.708 176.600 -0.885 0.000 0.907 62 E CA -0.643 55.170 56.400 -0.978 0.000 0.798 62 E CB 1.744 31.204 29.700 -0.400 0.000 1.315 62 E HN 0.440 nan 8.360 nan 0.000 0.396 63 Y N 2.916 122.589 120.300 -1.045 0.000 2.536 63 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 63 Y C -1.158 174.615 175.900 -0.212 0.000 1.000 63 Y CA -1.038 56.746 58.100 -0.527 0.000 1.051 63 Y CB 1.756 39.992 38.460 -0.372 0.000 1.259 63 Y HN 0.521 nan 8.280 nan 0.000 0.468 64 N N 4.439 122.828 118.700 -0.518 0.000 2.682 64 N HA 0.318 5.058 4.740 -0.000 0.000 0.252 64 N C -1.944 173.462 175.510 -0.173 0.000 1.081 64 N CA -0.295 52.592 53.050 -0.271 0.000 0.844 64 N CB 0.136 38.457 38.487 -0.276 0.000 1.167 64 N HN 0.482 nan 8.380 nan 0.000 0.523 65 F N 0.989 120.725 119.950 -0.357 0.000 2.389 65 F HA 0.331 4.858 4.527 -0.000 0.000 0.337 65 F C 1.160 176.905 175.800 -0.091 0.000 1.112 65 F CA -0.789 57.076 58.000 -0.226 0.000 1.192 65 F CB 1.025 39.998 39.000 -0.044 0.000 1.185 65 F HN 0.182 nan 8.300 nan 0.000 0.552 66 Q N 1.046 120.896 119.800 0.083 0.000 2.248 66 Q HA 0.357 4.697 4.340 -0.000 0.000 0.263 66 Q C 0.418 176.458 176.000 0.066 0.000 1.007 66 Q CA -0.414 55.434 55.803 0.076 0.000 0.877 66 Q CB 2.018 30.753 28.738 -0.005 0.000 1.315 66 Q HN 0.947 nan 8.270 nan 0.000 0.454 67 G N 0.620 109.452 108.800 0.054 0.000 3.342 67 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.252 67 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.252 67 G C 0.352 175.257 174.900 0.008 0.000 1.011 67 G CA -0.258 44.860 45.100 0.030 0.000 0.869 67 G HN 0.588 nan 8.290 nan 0.000 0.514 68 N N 0.806 119.503 118.700 -0.004 0.000 2.416 68 N HA 0.104 4.844 4.740 -0.000 0.000 0.215 68 N C -0.377 175.116 175.510 -0.029 0.000 1.208 68 N CA -0.406 52.629 53.050 -0.025 0.000 0.834 68 N CB -0.140 38.312 38.487 -0.058 0.000 1.072 68 N HN -0.014 nan 8.380 nan 0.000 0.472 69 N N -0.194 118.495 118.700 -0.019 0.000 2.314 69 N HA 0.201 4.941 4.740 -0.000 0.000 0.304 69 N C -0.199 175.302 175.510 -0.015 0.000 1.073 69 N CA -0.555 52.481 53.050 -0.023 0.000 0.822 69 N CB 1.844 40.313 38.487 -0.029 0.000 1.280 69 N HN 0.253 nan 8.380 nan 0.000 0.489 70 S N 0.888 116.578 115.700 -0.017 0.000 2.611 70 S HA 0.001 4.471 4.470 -0.000 0.000 0.252 70 S C 0.240 174.834 174.600 -0.012 0.000 1.369 70 S CA 0.252 58.445 58.200 -0.012 0.000 0.975 70 S CB 0.225 63.416 63.200 -0.014 0.000 0.937 70 S HN 0.538 nan 8.310 nan 0.000 0.584 71 E N 0.278 120.472 120.200 -0.009 0.000 2.542 71 E HA 0.352 4.702 4.350 -0.000 0.000 0.224 71 E C 0.677 177.270 176.600 -0.012 0.000 1.110 71 E CA -0.171 56.224 56.400 -0.009 0.000 1.350 71 E CB 0.307 30.004 29.700 -0.005 0.000 1.302 71 E HN 0.699 nan 8.360 nan 0.000 0.435 72 G N 0.498 109.289 108.800 -0.015 0.000 2.667 72 G HA2 0.326 4.286 3.960 -0.000 0.000 0.209 72 G HA3 0.326 4.286 3.960 -0.000 0.000 0.209 72 G C 1.128 176.017 174.900 -0.019 0.000 1.963 72 G CA 0.352 45.442 45.100 -0.016 0.000 0.728 72 G HN 0.268 nan 8.290 nan 0.000 0.807 73 A N 1.582 124.390 122.820 -0.020 0.000 1.827 73 A HA -0.050 4.269 4.320 -0.000 0.000 0.215 73 A C 1.805 179.374 177.584 -0.026 0.000 1.212 73 A CA 2.401 54.425 52.037 -0.022 0.000 0.624 73 A CB -1.037 17.950 19.000 -0.022 0.000 0.853 73 A HN 0.546 nan 8.150 nan 0.000 0.450 74 D N 0.409 120.792 120.400 -0.028 0.000 2.346 74 D HA 0.245 4.885 4.640 -0.000 0.000 0.248 74 D C 1.231 177.509 176.300 -0.037 0.000 1.173 74 D CA 0.742 54.722 54.000 -0.034 0.000 0.878 74 D CB -0.264 40.515 40.800 -0.036 0.000 0.919 74 D HN 0.369 nan 8.370 nan 0.000 0.513 75 A N 0.298 123.098 122.820 -0.033 0.000 2.178 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 75 A C 1.771 179.326 177.584 -0.048 0.000 1.157 75 A CA 0.731 52.747 52.037 -0.035 0.000 0.689 75 A CB -0.212 18.770 19.000 -0.031 0.000 0.787 75 A HN 0.107 nan 8.150 nan 0.000 0.465 76 Q N 0.334 120.104 119.800 -0.049 0.000 2.242 76 Q HA 0.127 4.467 4.340 -0.000 0.000 0.246 76 Q C -0.631 175.329 176.000 -0.066 0.000 0.883 76 Q CA 0.276 56.044 55.803 -0.059 0.000 0.984 76 Q CB -0.078 28.631 28.738 -0.047 0.000 1.096 76 Q HN 0.351 nan 8.270 nan 0.000 0.452 77 T N -0.547 113.965 114.554 -0.069 0.000 2.779 77 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 77 T C 0.614 175.261 174.700 -0.090 0.000 0.987 77 T CA 0.281 62.337 62.100 -0.073 0.000 0.966 77 T CB 1.405 70.234 68.868 -0.066 0.000 0.933 77 T HN 0.467 nan 8.240 nan 0.000 0.442 78 G N 3.556 112.297 108.800 -0.098 0.000 2.132 78 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 78 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 78 G C -0.108 174.702 174.900 -0.151 0.000 1.000 78 G CA -0.695 44.334 45.100 -0.118 0.000 0.693 78 G HN 0.609 nan 8.290 nan 0.000 0.515 79 N N 1.254 119.860 118.700 -0.158 0.000 2.426 79 N HA 0.595 5.335 4.740 -0.000 0.000 0.275 79 N C 0.398 175.771 175.510 -0.229 0.000 1.019 79 N CA -0.166 52.731 53.050 -0.255 0.000 0.941 79 N CB 1.366 39.715 38.487 -0.229 0.000 1.123 79 N HN 0.668 nan 8.380 nan 0.000 0.486 80 K N -0.339 119.845 120.400 -0.360 0.000 2.318 80 K HA 0.540 4.860 4.320 -0.000 0.000 0.265 80 K C -1.008 175.633 176.600 0.069 0.000 1.055 80 K CA -0.583 55.639 56.287 -0.109 0.000 0.896 80 K CB 0.131 32.586 32.500 -0.075 0.000 1.479 80 K HN 0.249 nan 8.250 nan 0.000 0.449 81 T N 1.158 115.903 114.554 0.319 0.000 2.795 81 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 81 T C 0.707 175.401 174.700 -0.009 0.000 0.980 81 T CA -0.660 61.595 62.100 0.259 0.000 1.012 81 T CB 1.881 70.902 68.868 0.255 0.000 0.936 81 T HN 0.495 nan 8.240 nan 0.000 0.457 82 R N 1.260 121.675 120.500 -0.142 0.000 2.087 82 R HA 0.400 4.740 4.340 -0.000 0.000 0.213 82 R C 0.050 176.226 176.300 -0.207 0.000 1.137 82 R CA 0.460 56.451 56.100 -0.182 0.000 1.022 82 R CB 0.132 30.308 30.300 -0.207 0.000 0.920 82 R HN 0.457 nan 8.270 nan 0.000 0.451 83 L N -0.054 121.004 121.223 -0.275 0.000 2.362 83 L HA 0.723 5.063 4.340 -0.000 0.000 0.271 83 L C -1.282 175.406 176.870 -0.303 0.000 1.002 83 L CA -0.894 53.747 54.840 -0.332 0.000 0.818 83 L CB 2.312 44.142 42.059 -0.381 0.000 1.298 83 L HN 0.098 nan 8.230 nan 0.000 0.420 84 A N 3.530 126.179 122.820 -0.285 0.000 2.500 84 A HA 0.760 5.080 4.320 -0.000 0.000 0.288 84 A C -1.323 176.243 177.584 -0.031 0.000 1.045 84 A CA -0.380 51.631 52.037 -0.043 0.000 0.830 84 A CB 0.730 19.824 19.000 0.156 0.000 1.337 84 A HN 0.546 nan 8.150 nan 0.000 0.400 85 F N -0.712 119.322 119.950 0.140 0.000 2.877 85 F HA 0.968 5.495 4.527 -0.000 0.000 0.319 85 F C -0.396 175.480 175.800 0.127 0.000 1.174 85 F CA -1.560 56.489 58.000 0.083 0.000 0.903 85 F CB 0.631 39.637 39.000 0.009 0.000 1.357 85 F HN 1.601 nan 8.300 nan 0.000 0.472 86 A N -0.373 122.701 122.820 0.424 0.000 2.540 86 A HA 0.984 5.304 4.320 -0.000 0.000 0.291 86 A C -0.526 177.185 177.584 0.213 0.000 1.083 86 A CA -0.182 52.051 52.037 0.327 0.000 0.650 86 A CB 0.909 20.093 19.000 0.307 0.000 1.292 86 A HN 2.817 nan 8.150 nan 0.000 0.435 87 G N -1.595 107.372 108.800 0.278 0.000 2.359 87 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 87 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 87 G C -2.026 172.778 174.900 -0.158 0.000 1.300 87 G CA -0.263 44.916 45.100 0.131 0.000 0.888 87 G HN 1.314 nan 8.290 nan 0.000 0.541 88 L N -0.487 120.635 121.223 -0.168 0.000 2.388 88 L HA 0.762 5.102 4.340 -0.000 0.000 0.264 88 L C -0.096 176.654 176.870 -0.200 0.000 0.998 88 L CA -0.901 53.776 54.840 -0.272 0.000 0.817 88 L CB 2.546 44.529 42.059 -0.126 0.000 1.338 88 L HN 0.527 nan 8.230 nan 0.000 0.414 89 K N 0.823 121.100 120.400 -0.204 0.000 2.328 89 K HA 0.655 4.975 4.320 -0.000 0.000 0.246 89 K C -1.816 174.868 176.600 0.140 0.000 0.955 89 K CA -0.792 55.492 56.287 -0.004 0.000 0.817 89 K CB 2.239 34.733 32.500 -0.010 0.000 1.208 89 K HN 0.328 nan 8.250 nan 0.000 0.432 90 Y N 1.144 121.448 120.300 0.006 0.000 2.287 90 Y HA 0.274 4.824 4.550 -0.000 0.000 0.325 90 Y C 0.537 176.459 175.900 0.038 0.000 1.139 90 Y CA -0.893 57.213 58.100 0.010 0.000 1.167 90 Y CB 0.722 39.181 38.460 -0.002 0.000 1.158 90 Y HN 0.795 nan 8.280 nan 0.000 0.434 91 A N 3.912 126.695 122.820 -0.062 0.000 1.818 91 A HA -0.362 3.958 4.320 -0.000 0.000 0.310 91 A C 0.972 178.548 177.584 -0.013 0.000 3.572 91 A CA 3.288 55.287 52.037 -0.064 0.000 0.984 91 A CB -0.823 18.096 19.000 -0.135 0.000 0.719 91 A HN 0.763 nan 8.150 nan 0.000 0.500 92 D N -3.269 117.095 120.400 -0.059 0.000 2.530 92 D HA 0.351 4.991 4.640 -0.000 0.000 0.253 92 D C 1.025 177.427 176.300 0.169 0.000 1.338 92 D CA 0.238 54.293 54.000 0.093 0.000 0.806 92 D CB 0.126 40.999 40.800 0.120 0.000 1.160 92 D HN 0.184 nan 8.370 nan 0.000 0.514 93 V N 0.653 120.585 119.914 0.029 0.000 2.220 93 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 93 V C 1.770 178.035 176.094 0.286 0.000 1.053 93 V CA 2.426 64.794 62.300 0.113 0.000 1.019 93 V CB -0.712 31.204 31.823 0.156 0.000 0.646 93 V HN 0.537 nan 8.190 nan 0.000 0.455 94 G N -1.897 107.056 108.800 0.254 0.000 2.198 94 G HA2 0.341 4.301 3.960 -0.000 0.000 0.057 94 G HA3 0.341 4.301 3.960 -0.000 0.000 0.057 94 G C -0.263 174.796 174.900 0.264 0.000 0.803 94 G CA 0.888 46.174 45.100 0.309 0.000 1.140 94 G HN 1.421 nan 8.290 nan 0.000 0.405 95 S N -1.297 114.587 115.700 0.306 0.000 2.622 95 S HA 0.703 5.173 4.470 -0.000 0.000 0.275 95 S C -2.230 172.629 174.600 0.432 0.000 1.112 95 S CA 0.230 58.603 58.200 0.288 0.000 0.837 95 S CB 1.516 64.867 63.200 0.251 0.000 1.082 95 S HN 2.202 nan 8.310 nan 0.000 0.456 96 F N 1.851 121.880 119.950 0.132 0.000 2.740 96 F HA 0.548 5.075 4.527 -0.000 0.000 0.312 96 F C -2.284 173.598 175.800 0.135 0.000 1.121 96 F CA -0.275 57.797 58.000 0.119 0.000 0.977 96 F CB 1.445 40.467 39.000 0.036 0.000 1.265 96 F HN 0.944 nan 8.300 nan 0.000 0.443 97 D N 2.720 122.786 120.400 -0.556 0.000 2.623 97 D HA 0.358 4.998 4.640 -0.000 0.000 0.241 97 D C -2.130 173.916 176.300 -0.424 0.000 1.241 97 D CA -0.335 53.424 54.000 -0.401 0.000 0.788 97 D CB 2.728 43.336 40.800 -0.320 0.000 1.413 97 D HN 0.494 nan 8.370 nan 0.000 0.429 98 Y N -0.216 119.924 120.300 -0.267 0.000 2.581 98 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 98 Y C 0.102 176.051 175.900 0.082 0.000 1.036 98 Y CA 0.967 59.002 58.100 -0.109 0.000 1.042 98 Y CB 1.965 40.356 38.460 -0.115 0.000 1.289 98 Y HN 1.010 nan 8.280 nan 0.000 0.471 99 G N 2.998 111.456 108.800 -0.570 0.000 2.250 99 G HA2 0.044 4.004 3.960 -0.000 0.000 0.252 99 G HA3 0.044 4.004 3.960 -0.000 0.000 0.252 99 G C -1.812 172.954 174.900 -0.223 0.000 1.325 99 G CA -1.034 43.926 45.100 -0.233 0.000 1.091 99 G HN 0.678 nan 8.290 nan 0.000 0.476 100 R N 1.238 121.697 120.500 -0.069 0.000 2.215 100 R HA 0.521 4.861 4.340 -0.000 0.000 0.336 100 R C -0.903 175.386 176.300 -0.018 0.000 0.996 100 R CA -0.539 55.518 56.100 -0.070 0.000 0.847 100 R CB 0.564 30.817 30.300 -0.079 0.000 1.127 100 R HN 0.646 nan 8.270 nan 0.000 0.465 101 N N 3.040 121.786 118.700 0.077 0.000 2.571 101 N HA 0.196 4.936 4.740 -0.000 0.000 0.273 101 N C -1.204 174.400 175.510 0.158 0.000 1.340 101 N CA -0.584 52.613 53.050 0.246 0.000 0.789 101 N CB 0.918 39.740 38.487 0.557 0.000 1.514 101 N HN 0.316 nan 8.380 nan 0.000 0.499 102 Y N -0.194 120.125 120.300 0.031 0.000 2.607 102 Y HA 0.248 4.798 4.550 -0.000 0.000 0.348 102 Y C 1.665 177.602 175.900 0.062 0.000 1.261 102 Y CA 0.538 58.613 58.100 -0.042 0.000 1.480 102 Y CB 0.379 38.713 38.460 -0.210 0.000 1.358 102 Y HN 0.478 nan 8.280 nan 0.000 0.630 103 G N 0.085 109.041 108.800 0.260 0.000 2.502 103 G HA2 0.364 4.324 3.960 -0.000 0.000 0.305 103 G HA3 0.364 4.324 3.960 -0.000 0.000 0.305 103 G C 0.702 175.742 174.900 0.233 0.000 1.190 103 G CA -0.414 44.852 45.100 0.277 0.000 0.933 103 G HN 0.626 nan 8.290 nan 0.000 0.503 104 V N 0.169 120.133 119.914 0.083 0.000 2.231 104 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 104 V C 2.908 179.081 176.094 0.132 0.000 1.054 104 V CA 2.050 64.364 62.300 0.024 0.000 1.015 104 V CB -1.419 30.307 31.823 -0.162 0.000 0.638 104 V HN 0.432 nan 8.190 nan 0.000 0.444 105 V N -0.426 119.585 119.914 0.161 0.000 2.469 105 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 105 V C 2.377 178.599 176.094 0.213 0.000 1.064 105 V CA 2.457 64.871 62.300 0.190 0.000 1.066 105 V CB -1.364 30.598 31.823 0.231 0.000 0.667 105 V HN 0.626 nan 8.190 nan 0.000 0.461 106 Y N 1.610 122.009 120.300 0.165 0.000 2.228 106 Y HA -0.314 4.236 4.550 -0.000 0.000 0.285 106 Y C 2.311 178.293 175.900 0.137 0.000 1.178 106 Y CA 1.960 60.170 58.100 0.183 0.000 1.202 106 Y CB -0.242 38.395 38.460 0.295 0.000 0.974 106 Y HN 0.337 nan 8.280 nan 0.000 0.527 107 D N -0.179 120.393 120.400 0.286 0.000 2.263 107 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 107 D C 2.057 178.403 176.300 0.076 0.000 0.971 107 D CA 1.226 55.360 54.000 0.222 0.000 0.867 107 D CB -0.179 40.719 40.800 0.163 0.000 0.929 107 D HN 0.562 nan 8.370 nan 0.000 0.492 108 A N 0.256 123.056 122.820 -0.033 0.000 1.887 108 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 108 A C 2.326 179.797 177.584 -0.188 0.000 1.198 108 A CA 0.139 52.040 52.037 -0.226 0.000 0.628 108 A CB -0.531 18.397 19.000 -0.120 0.000 0.847 108 A HN 0.105 nan 8.150 nan 0.000 0.449 109 L N -0.094 121.035 121.223 -0.156 0.000 2.012 109 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 109 L C 2.666 179.330 176.870 -0.344 0.000 1.073 109 L CA 1.131 55.823 54.840 -0.247 0.000 0.748 109 L CB -0.857 41.026 42.059 -0.293 0.000 0.891 109 L HN 0.480 nan 8.230 nan 0.000 0.431 110 G N -1.239 107.186 108.800 -0.625 0.000 3.088 110 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 110 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 110 G C 1.060 176.072 174.900 0.187 0.000 1.098 110 G CA 0.850 45.835 45.100 -0.193 0.000 0.694 110 G HN 0.346 nan 8.290 nan 0.000 0.631 111 Y N -0.087 120.206 120.300 -0.011 0.000 2.497 111 Y HA 0.160 4.709 4.550 -0.000 0.000 0.265 111 Y C 2.477 178.453 175.900 0.126 0.000 1.111 111 Y CA 0.739 58.913 58.100 0.123 0.000 1.288 111 Y CB 0.243 38.780 38.460 0.127 0.000 1.082 111 Y HN 0.258 nan 8.280 nan 0.000 0.536 112 T N -3.983 110.670 114.554 0.164 0.000 3.252 112 T HA 0.166 4.516 4.350 -0.000 0.000 0.286 112 T C -0.213 174.494 174.700 0.012 0.000 1.013 112 T CA -0.276 61.878 62.100 0.090 0.000 0.914 112 T CB -0.144 68.764 68.868 0.068 0.000 1.131 112 T HN -0.082 nan 8.240 nan 0.000 0.529 113 D N 1.048 121.439 120.400 -0.014 0.000 2.590 113 D HA 0.401 5.040 4.640 -0.000 0.000 0.280 113 D C 0.706 176.983 176.300 -0.039 0.000 1.197 113 D CA -0.535 53.457 54.000 -0.013 0.000 0.967 113 D CB 0.288 41.084 40.800 -0.006 0.000 0.987 113 D HN 0.197 nan 8.370 nan 0.000 0.508 114 M N 0.618 120.177 119.600 -0.068 0.000 1.999 114 M HA 0.143 4.623 4.480 -0.000 0.000 0.312 114 M C 0.538 176.772 176.300 -0.110 0.000 0.982 114 M CA -0.006 55.211 55.300 -0.139 0.000 1.125 114 M CB -0.082 32.358 32.600 -0.267 0.000 2.053 114 M HN 0.095 nan 8.290 nan 0.000 0.703 115 L N 2.793 123.978 121.223 -0.063 0.000 2.581 115 L HA -0.107 4.233 4.340 -0.000 0.000 0.299 115 L C -1.085 175.676 176.870 -0.183 0.000 1.261 115 L CA -0.567 54.231 54.840 -0.071 0.000 0.866 115 L CB -0.459 41.609 42.059 0.015 0.000 1.113 115 L HN -0.036 nan 8.230 nan 0.000 0.514 116 P HA -0.197 nan 4.420 nan 0.000 0.217 116 P C 0.867 177.703 177.300 -0.772 0.000 1.148 116 P CA 1.345 64.115 63.100 -0.549 0.000 0.828 116 P CB 0.336 31.638 31.700 -0.663 0.000 0.783 117 E N -3.515 116.281 120.200 -0.674 0.000 2.583 117 E HA 0.118 4.468 4.350 -0.000 0.000 0.204 117 E C 0.970 177.260 176.600 -0.517 0.000 0.860 117 E CA 0.157 56.124 56.400 -0.722 0.000 1.473 117 E CB -0.432 28.623 29.700 -1.075 0.000 1.469 117 E HN -0.080 nan 8.360 nan 0.000 0.788 118 F N 1.002 120.899 119.950 -0.087 0.000 2.562 118 F HA 0.597 5.124 4.527 -0.000 0.000 0.202 118 F C 1.811 177.633 175.800 0.037 0.000 1.177 118 F CA 0.563 58.561 58.000 -0.002 0.000 0.937 118 F CB -1.047 37.980 39.000 0.045 0.000 1.520 118 F HN 0.130 nan 8.300 nan 0.000 0.667 119 G N -0.499 108.493 108.800 0.319 0.000 2.707 119 G HA2 0.100 4.060 3.960 -0.000 0.000 0.279 119 G HA3 0.100 4.060 3.960 -0.000 0.000 0.279 119 G C 0.778 175.764 174.900 0.143 0.000 1.345 119 G CA 0.142 45.379 45.100 0.227 0.000 0.912 119 G HN 1.807 nan 8.290 nan 0.000 0.563 120 G N -1.434 107.414 108.800 0.079 0.000 2.412 120 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.297 120 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.297 120 G C 0.487 175.393 174.900 0.010 0.000 0.965 120 G CA 1.388 46.504 45.100 0.027 0.000 1.134 120 G HN 1.107 nan 8.290 nan 0.000 0.511 121 D N -0.779 119.643 120.400 0.036 0.000 2.363 121 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 121 D C 2.366 178.628 176.300 -0.064 0.000 0.994 121 D CA 1.458 55.467 54.000 0.014 0.000 0.890 121 D CB 0.205 41.084 40.800 0.131 0.000 0.906 121 D HN 0.466 nan 8.370 nan 0.000 0.530 122 T N -1.239 113.314 114.554 -0.002 0.000 3.044 122 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 122 T C 1.208 176.026 174.700 0.197 0.000 1.081 122 T CA -0.014 62.171 62.100 0.143 0.000 1.040 122 T CB 0.470 69.380 68.868 0.069 0.000 0.962 122 T HN 0.082 nan 8.240 nan 0.000 0.506 123 A N 1.683 124.519 122.820 0.027 0.000 3.126 123 A HA 0.551 4.871 4.320 -0.000 0.000 0.268 123 A C -0.178 177.466 177.584 0.100 0.000 1.605 123 A CA -0.819 51.304 52.037 0.143 0.000 1.305 123 A CB -1.070 18.035 19.000 0.174 0.000 1.160 123 A HN 0.460 nan 8.150 nan 0.000 0.609 124 Y N 0.545 120.891 120.300 0.077 0.000 2.341 124 Y HA 0.087 4.637 4.550 -0.000 0.000 0.357 124 Y C 1.386 177.310 175.900 0.040 0.000 1.261 124 Y CA 0.711 58.847 58.100 0.060 0.000 1.547 124 Y CB 0.369 38.876 38.460 0.077 0.000 1.363 124 Y HN 0.449 nan 8.280 nan 0.000 0.692 125 S N -0.438 115.351 115.700 0.149 0.000 2.718 125 S HA 0.167 4.636 4.470 -0.000 0.000 0.300 125 S C -0.652 173.982 174.600 0.056 0.000 1.117 125 S CA -0.786 57.440 58.200 0.044 0.000 1.002 125 S CB 0.979 64.159 63.200 -0.034 0.000 1.092 125 S HN 0.702 nan 8.310 nan 0.000 0.542 126 D N 1.338 121.734 120.400 -0.006 0.000 2.701 126 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 126 D C -0.633 175.661 176.300 -0.010 0.000 1.155 126 D CA 0.936 54.915 54.000 -0.034 0.000 0.649 126 D CB -0.721 40.068 40.800 -0.019 0.000 1.050 126 D HN 0.552 nan 8.370 nan 0.000 0.425 127 D N -0.700 119.719 120.400 0.032 0.000 2.963 127 D HA 0.226 4.866 4.640 -0.000 0.000 0.361 127 D C 0.863 177.274 176.300 0.186 0.000 1.317 127 D CA -0.562 53.508 54.000 0.117 0.000 0.832 127 D CB -0.219 40.707 40.800 0.210 0.000 1.135 127 D HN 0.058 nan 8.370 nan 0.000 0.476 128 F N -0.756 119.093 119.950 -0.168 0.000 2.192 128 F HA -0.406 4.121 4.527 -0.000 0.000 0.317 128 F C 1.143 176.844 175.800 -0.164 0.000 1.454 128 F CA 0.816 58.600 58.000 -0.360 0.000 0.932 128 F CB -1.192 37.475 39.000 -0.556 0.000 4.108 128 F HN 0.043 nan 8.300 nan 0.000 0.138 129 F N 0.747 120.860 119.950 0.271 0.000 2.811 129 F HA 0.197 4.724 4.527 -0.000 0.000 0.301 129 F C 1.753 177.659 175.800 0.176 0.000 1.151 129 F CA 0.559 58.660 58.000 0.168 0.000 1.412 129 F CB -0.945 38.127 39.000 0.120 0.000 1.113 129 F HN 0.235 nan 8.300 nan 0.000 0.579 130 V N -3.617 116.500 119.914 0.338 0.000 3.565 130 V HA 0.658 4.778 4.120 -0.000 0.000 0.260 130 V C 0.969 177.273 176.094 0.350 0.000 1.231 130 V CA 0.868 63.353 62.300 0.308 0.000 1.100 130 V CB -0.175 31.793 31.823 0.242 0.000 0.807 130 V HN 0.148 nan 8.190 nan 0.000 0.454 131 G N -0.025 108.923 108.800 0.248 0.000 2.871 131 G HA2 0.441 4.401 3.960 -0.000 0.000 0.282 131 G HA3 0.441 4.401 3.960 -0.000 0.000 0.282 131 G C -1.157 173.687 174.900 -0.094 0.000 1.212 131 G CA -1.285 43.888 45.100 0.122 0.000 0.812 131 G HN 0.180 nan 8.290 nan 0.000 0.547 132 R N 0.169 120.487 120.500 -0.304 0.000 2.401 132 R HA 0.427 4.767 4.340 -0.000 0.000 0.299 132 R C -0.052 176.171 176.300 -0.129 0.000 1.064 132 R CA -0.080 55.830 56.100 -0.317 0.000 1.000 132 R CB 0.963 31.010 30.300 -0.423 0.000 0.973 132 R HN 0.364 nan 8.270 nan 0.000 0.438 133 V N 0.275 120.147 119.914 -0.069 0.000 3.284 133 V HA 0.807 4.927 4.120 -0.000 0.000 0.309 133 V C 0.595 176.651 176.094 -0.062 0.000 1.190 133 V CA -1.135 61.135 62.300 -0.051 0.000 1.038 133 V CB 1.819 33.640 31.823 -0.003 0.000 1.198 133 V HN 0.819 nan 8.190 nan 0.000 0.465 134 G N -1.335 107.426 108.800 -0.064 0.000 2.542 134 G HA2 0.617 4.577 3.960 -0.000 0.000 0.311 134 G HA3 0.617 4.577 3.960 -0.000 0.000 0.311 134 G C 0.333 175.180 174.900 -0.089 0.000 1.298 134 G CA -0.309 44.744 45.100 -0.078 0.000 0.973 134 G HN 1.997 nan 8.290 nan 0.000 0.487 135 G N -0.653 108.023 108.800 -0.207 0.000 2.368 135 G HA2 0.170 4.130 3.960 -0.000 0.000 0.290 135 G HA3 0.170 4.130 3.960 -0.000 0.000 0.290 135 G C 0.023 174.857 174.900 -0.111 0.000 1.098 135 G CA 0.278 45.218 45.100 -0.266 0.000 1.073 135 G HN 1.912 nan 8.290 nan 0.000 0.511 136 V N -2.326 117.460 119.914 -0.214 0.000 2.628 136 V HA 0.974 5.094 4.120 -0.000 0.000 0.306 136 V C 0.295 176.471 176.094 0.137 0.000 1.045 136 V CA -0.755 61.585 62.300 0.067 0.000 0.905 136 V CB 2.112 33.995 31.823 0.099 0.000 0.997 136 V HN 1.860 nan 8.190 nan 0.000 0.436 137 A N 2.823 125.841 122.820 0.329 0.000 2.409 137 A HA 0.766 5.086 4.320 -0.000 0.000 0.300 137 A C 0.089 177.910 177.584 0.396 0.000 1.273 137 A CA -0.427 51.838 52.037 0.380 0.000 0.774 137 A CB 0.622 19.921 19.000 0.498 0.000 1.144 137 A HN 0.921 nan 8.150 nan 0.000 0.472 138 T N 2.128 116.843 114.554 0.268 0.000 2.867 138 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 138 T C -1.007 173.981 174.700 0.479 0.000 1.000 138 T CA -0.091 62.166 62.100 0.262 0.000 1.042 138 T CB 0.939 69.877 68.868 0.117 0.000 0.973 138 T HN 0.528 nan 8.240 nan 0.000 0.465 139 Y N 2.802 123.233 120.300 0.219 0.000 2.331 139 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 139 Y C -0.530 175.343 175.900 -0.045 0.000 0.960 139 Y CA -1.839 56.342 58.100 0.136 0.000 1.130 139 Y CB 0.907 39.372 38.460 0.008 0.000 1.164 139 Y HN 0.560 nan 8.280 nan 0.000 0.458 140 R N 4.498 125.027 120.500 0.050 0.000 2.778 140 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 140 R C -1.044 175.097 176.300 -0.266 0.000 0.977 140 R CA -1.057 54.872 56.100 -0.285 0.000 0.950 140 R CB 1.947 32.229 30.300 -0.030 0.000 1.165 140 R HN 0.782 nan 8.270 nan 0.000 0.474 141 N N 0.478 118.955 118.700 -0.371 0.000 2.260 141 N HA 0.162 4.902 4.740 -0.000 0.000 0.293 141 N C -1.564 173.954 175.510 0.014 0.000 1.058 141 N CA -0.232 52.761 53.050 -0.095 0.000 0.824 141 N CB 2.358 40.765 38.487 -0.134 0.000 1.551 141 N HN 0.348 nan 8.380 nan 0.000 0.475 142 S N 1.641 117.381 115.700 0.068 0.000 2.525 142 S HA 0.248 4.717 4.470 -0.000 0.000 0.278 142 S C -0.093 174.539 174.600 0.054 0.000 1.234 142 S CA -0.406 57.836 58.200 0.070 0.000 1.058 142 S CB 0.157 63.412 63.200 0.093 0.000 0.983 142 S HN 0.668 nan 8.310 nan 0.000 0.495 143 N N 2.492 121.227 118.700 0.059 0.000 2.689 143 N HA -0.246 4.494 4.740 -0.000 0.000 0.263 143 N C -0.025 175.542 175.510 0.094 0.000 0.987 143 N CA 0.671 53.761 53.050 0.066 0.000 0.782 143 N CB -1.457 37.073 38.487 0.072 0.000 0.903 143 N HN 0.821 nan 8.380 nan 0.000 0.547 144 F N 0.006 119.860 119.950 -0.160 0.000 2.806 144 F HA -0.344 4.183 4.527 -0.000 0.000 0.214 144 F C -0.154 175.530 175.800 -0.192 0.000 1.045 144 F CA 0.978 58.770 58.000 -0.346 0.000 0.810 144 F CB -1.196 37.584 39.000 -0.366 0.000 0.651 144 F HN 0.366 nan 8.300 nan 0.000 0.832 145 F N -0.716 119.272 119.950 0.064 0.000 2.916 145 F HA -0.103 4.424 4.527 -0.000 0.000 0.333 145 F C 1.353 177.213 175.800 0.100 0.000 0.931 145 F CA 0.891 58.945 58.000 0.090 0.000 1.314 145 F CB -1.571 37.511 39.000 0.136 0.000 1.438 145 F HN 0.533 nan 8.300 nan 0.000 0.627 146 G N -0.556 108.378 108.800 0.223 0.000 2.719 146 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.243 146 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.243 146 G C 1.406 176.388 174.900 0.136 0.000 1.031 146 G CA 0.751 45.937 45.100 0.143 0.000 0.685 146 G HN 0.547 nan 8.290 nan 0.000 0.561 147 L N 0.166 121.512 121.223 0.205 0.000 1.978 147 L HA -0.137 4.203 4.340 -0.000 0.000 0.235 147 L C 1.552 178.460 176.870 0.063 0.000 1.094 147 L CA 2.560 57.486 54.840 0.143 0.000 0.814 147 L CB -0.987 41.196 42.059 0.207 0.000 0.911 147 L HN 0.281 nan 8.230 nan 0.000 0.442 148 V N 0.499 120.450 119.914 0.062 0.000 2.350 148 V HA 0.189 4.309 4.120 -0.000 0.000 0.276 148 V C -0.250 175.811 176.094 -0.056 0.000 1.028 148 V CA -0.975 61.288 62.300 -0.063 0.000 0.860 148 V CB 1.171 32.881 31.823 -0.189 0.000 0.990 148 V HN 0.200 nan 8.190 nan 0.000 0.453 149 D N 3.496 123.861 120.400 -0.058 0.000 2.378 149 D HA 0.316 4.956 4.640 -0.000 0.000 0.238 149 D C 1.521 177.825 176.300 0.005 0.000 1.180 149 D CA 1.613 55.608 54.000 -0.007 0.000 0.895 149 D CB 1.072 41.880 40.800 0.014 0.000 1.192 149 D HN 0.887 nan 8.370 nan 0.000 0.438 150 G N 1.025 109.885 108.800 0.101 0.000 2.271 150 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.277 150 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.277 150 G C 0.456 175.459 174.900 0.172 0.000 1.004 150 G CA 0.919 46.142 45.100 0.205 0.000 0.679 150 G HN 0.457 nan 8.290 nan 0.000 0.540 151 L N 1.887 123.064 121.223 -0.077 0.000 2.278 151 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 151 L C 0.002 176.891 176.870 0.032 0.000 1.072 151 L CA -0.694 54.082 54.840 -0.107 0.000 0.819 151 L CB 0.367 42.275 42.059 -0.252 0.000 1.176 151 L HN 0.329 nan 8.230 nan 0.000 0.435 152 N N 4.860 123.615 118.700 0.091 0.000 2.225 152 N HA 0.481 5.221 4.740 -0.000 0.000 0.298 152 N C -0.977 174.651 175.510 0.195 0.000 1.076 152 N CA -0.635 52.481 53.050 0.110 0.000 0.792 152 N CB 1.918 40.463 38.487 0.098 0.000 1.498 152 N HN 0.377 nan 8.380 nan 0.000 0.474 153 F N -0.119 119.687 119.950 -0.239 0.000 2.809 153 F HA 0.941 5.468 4.527 -0.000 0.000 0.347 153 F C -0.447 175.202 175.800 -0.252 0.000 1.306 153 F CA -2.211 55.660 58.000 -0.215 0.000 1.084 153 F CB -0.247 38.610 39.000 -0.238 0.000 1.761 153 F HN 0.679 nan 8.300 nan 0.000 0.485 154 A N 0.021 122.554 122.820 -0.478 0.000 1.724 154 A HA 0.494 4.814 4.320 -0.000 0.000 0.238 154 A C -2.069 175.335 177.584 -0.300 0.000 0.903 154 A CA -0.120 51.559 52.037 -0.598 0.000 0.652 154 A CB -0.516 18.267 19.000 -0.361 0.000 0.679 154 A HN 1.369 nan 8.150 nan 0.000 0.326 155 V N 2.406 122.182 119.914 -0.231 0.000 2.732 155 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 155 V C 0.021 176.169 176.094 0.091 0.000 1.053 155 V CA -0.188 62.091 62.300 -0.036 0.000 0.957 155 V CB 1.736 33.634 31.823 0.125 0.000 1.018 155 V HN 1.113 nan 8.190 nan 0.000 0.452 156 Q N 3.655 123.482 119.800 0.046 0.000 2.285 156 Q HA 0.449 4.789 4.340 -0.000 0.000 0.269 156 Q C -2.054 174.075 176.000 0.215 0.000 1.030 156 Q CA -0.555 55.341 55.803 0.154 0.000 0.788 156 Q CB 1.951 30.684 28.738 -0.009 0.000 1.266 156 Q HN 0.786 nan 8.270 nan 0.000 0.438 157 Y N 2.499 122.896 120.300 0.161 0.000 2.334 157 Y HA 0.519 5.069 4.550 -0.000 0.000 0.328 157 Y C -0.352 175.692 175.900 0.239 0.000 1.130 157 Y CA -1.090 57.125 58.100 0.191 0.000 1.163 157 Y CB 1.510 40.075 38.460 0.175 0.000 1.207 157 Y HN 0.514 nan 8.280 nan 0.000 0.471 158 L N 2.536 123.986 121.223 0.378 0.000 2.381 158 L HA 0.718 5.058 4.340 -0.000 0.000 0.274 158 L C 0.135 177.145 176.870 0.232 0.000 0.988 158 L CA -0.265 54.770 54.840 0.325 0.000 0.824 158 L CB 1.426 43.732 42.059 0.412 0.000 1.263 158 L HN 0.704 nan 8.230 nan 0.000 0.410 159 G N 2.618 111.534 108.800 0.192 0.000 2.559 159 G HA2 0.137 4.097 3.960 -0.000 0.000 0.235 159 G HA3 0.137 4.097 3.960 -0.000 0.000 0.235 159 G C -0.495 174.455 174.900 0.084 0.000 1.266 159 G CA -0.464 44.730 45.100 0.157 0.000 0.847 159 G HN 0.903 nan 8.290 nan 0.000 0.583 160 K N 0.457 120.909 120.400 0.087 0.000 2.453 160 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 160 K C -0.255 176.359 176.600 0.024 0.000 1.045 160 K CA 0.316 56.634 56.287 0.051 0.000 1.059 160 K CB 0.153 32.688 32.500 0.059 0.000 0.901 160 K HN 0.336 nan 8.250 nan 0.000 0.475 161 N N 3.875 122.564 118.700 -0.019 0.000 2.733 161 N HA 0.090 4.830 4.740 -0.000 0.000 0.271 161 N C -1.686 173.796 175.510 -0.046 0.000 1.720 161 N CA -0.408 52.619 53.050 -0.039 0.000 0.803 161 N CB 0.738 39.179 38.487 -0.076 0.000 1.208 161 N HN 0.610 nan 8.380 nan 0.000 0.498 162 E N 1.441 121.630 120.200 -0.018 0.000 1.932 162 E HA 0.199 4.549 4.350 -0.000 0.000 0.259 162 E C 0.220 176.813 176.600 -0.011 0.000 1.099 162 E CA -0.151 56.241 56.400 -0.013 0.000 0.970 162 E CB 0.903 30.604 29.700 0.001 0.000 1.143 162 E HN 0.342 nan 8.360 nan 0.000 0.441 163 R N 1.431 121.920 120.500 -0.019 0.000 2.568 163 R HA 0.233 4.573 4.340 -0.000 0.000 0.206 163 R C 0.560 176.853 176.300 -0.011 0.000 1.178 163 R CA -0.727 55.363 56.100 -0.015 0.000 1.040 163 R CB 0.354 30.640 30.300 -0.023 0.000 1.562 163 R HN 0.197 nan 8.270 nan 0.000 0.512 164 D N 0.363 120.754 120.400 -0.013 0.000 2.269 164 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 164 D C 0.111 176.402 176.300 -0.016 0.000 0.962 164 D CA 1.069 55.061 54.000 -0.013 0.000 0.884 164 D CB -0.050 40.741 40.800 -0.015 0.000 1.023 164 D HN 0.351 nan 8.370 nan 0.000 0.484 165 T N 2.323 116.866 114.554 -0.019 0.000 2.743 165 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 165 T C 1.354 176.042 174.700 -0.019 0.000 0.908 165 T CA 0.086 62.171 62.100 -0.025 0.000 1.092 165 T CB 1.343 70.195 68.868 -0.028 0.000 0.882 165 T HN 0.103 nan 8.240 nan 0.000 0.531 166 A N 4.583 127.388 122.820 -0.025 0.000 1.900 166 A HA -0.299 4.021 4.320 -0.000 0.000 0.250 166 A C 1.844 179.432 177.584 0.007 0.000 2.132 166 A CA 2.354 54.379 52.037 -0.020 0.000 0.861 166 A CB -0.718 18.236 19.000 -0.077 0.000 0.830 166 A HN 0.848 nan 8.150 nan 0.000 0.499 167 R N -0.746 119.713 120.500 -0.068 0.000 4.160 167 R HA 0.078 4.418 4.340 -0.000 0.000 0.216 167 R C 0.184 176.524 176.300 0.068 0.000 2.009 167 R CA 0.350 56.444 56.100 -0.009 0.000 1.664 167 R CB -0.044 30.154 30.300 -0.171 0.000 1.216 167 R HN 0.328 nan 8.270 nan 0.000 0.648 168 R N -0.775 119.749 120.500 0.039 0.000 2.549 168 R HA 0.299 4.639 4.340 -0.000 0.000 0.399 168 R C -0.496 175.773 176.300 -0.051 0.000 0.964 168 R CA -0.125 55.974 56.100 -0.001 0.000 1.173 168 R CB 0.699 30.989 30.300 -0.017 0.000 1.535 168 R HN 0.134 nan 8.270 nan 0.000 0.551 169 S N 1.430 117.102 115.700 -0.045 0.000 2.589 169 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 169 S C -0.659 173.722 174.600 -0.365 0.000 1.096 169 S CA -0.415 57.706 58.200 -0.133 0.000 0.985 169 S CB 1.341 64.509 63.200 -0.053 0.000 1.278 169 S HN 0.460 nan 8.310 nan 0.000 0.528 170 N N -0.214 118.304 118.700 -0.303 0.000 8.043 170 N HA -0.011 4.729 4.740 -0.000 0.000 0.071 170 N C -0.228 175.176 175.510 -0.177 0.000 0.831 170 N CA 0.029 52.796 53.050 -0.472 0.000 1.320 170 N CB -0.677 37.221 38.487 -0.981 0.000 1.148 170 N HN 0.663 nan 8.380 nan 0.000 1.408 171 G N 1.585 110.359 108.800 -0.042 0.000 2.313 171 G HA2 0.131 4.091 3.960 -0.000 0.000 0.283 171 G HA3 0.131 4.091 3.960 -0.000 0.000 0.283 171 G C -0.404 174.511 174.900 0.025 0.000 1.476 171 G CA 0.447 45.557 45.100 0.017 0.000 1.054 171 G HN 0.749 nan 8.290 nan 0.000 0.550 172 D N -0.625 119.816 120.400 0.069 0.000 2.252 172 D HA 0.575 5.215 4.640 -0.000 0.000 0.245 172 D C 0.226 176.590 176.300 0.106 0.000 1.009 172 D CA 0.003 54.057 54.000 0.091 0.000 0.870 172 D CB 1.619 42.483 40.800 0.106 0.000 1.251 172 D HN 0.573 nan 8.370 nan 0.000 0.460 173 G N -0.417 108.474 108.800 0.151 0.000 2.605 173 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 173 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 173 G C -1.016 174.012 174.900 0.213 0.000 1.304 173 G CA -0.436 44.816 45.100 0.254 0.000 0.941 173 G HN 0.323 nan 8.290 nan 0.000 0.475 174 V N -0.953 119.011 119.914 0.082 0.000 3.155 174 V HA 1.048 5.168 4.120 -0.000 0.000 0.313 174 V C 0.663 176.539 176.094 -0.363 0.000 1.162 174 V CA 0.465 62.597 62.300 -0.280 0.000 1.048 174 V CB 2.092 33.579 31.823 -0.559 0.000 1.092 174 V HN 1.691 nan 8.190 nan 0.000 0.447 175 G N -0.980 107.503 108.800 -0.528 0.000 2.325 175 G HA2 0.613 4.573 3.960 -0.000 0.000 0.297 175 G HA3 0.613 4.573 3.960 -0.000 0.000 0.297 175 G C -0.580 174.101 174.900 -0.366 0.000 1.448 175 G CA 0.463 45.218 45.100 -0.575 0.000 0.838 175 G HN 1.309 nan 8.290 nan 0.000 0.579 176 G N -1.194 107.464 108.800 -0.237 0.000 2.899 176 G HA2 0.958 4.918 3.960 -0.000 0.000 0.137 176 G HA3 0.958 4.918 3.960 -0.000 0.000 0.137 176 G C -0.305 174.585 174.900 -0.016 0.000 1.198 176 G CA 0.905 45.934 45.100 -0.118 0.000 1.126 176 G HN 2.442 nan 8.290 nan 0.000 0.589 177 S N -0.689 115.033 115.700 0.037 0.000 2.615 177 S HA 0.323 4.793 4.470 -0.000 0.000 0.333 177 S C -1.195 173.474 174.600 0.116 0.000 0.834 177 S CA -0.732 57.513 58.200 0.075 0.000 0.788 177 S CB -0.514 62.719 63.200 0.055 0.000 1.061 177 S HN 0.963 nan 8.310 nan 0.000 0.497 178 I N 3.297 123.944 120.570 0.129 0.000 2.353 178 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 178 I C 0.442 176.645 176.117 0.145 0.000 0.992 178 I CA -0.571 60.816 61.300 0.145 0.000 1.268 178 I CB 1.809 39.882 38.000 0.121 0.000 1.387 178 I HN 0.797 nan 8.210 nan 0.000 0.478 179 S N 5.630 121.432 115.700 0.170 0.000 2.519 179 S HA 0.534 5.004 4.470 -0.000 0.000 0.309 179 S C -1.113 173.670 174.600 0.305 0.000 1.100 179 S CA -0.699 57.628 58.200 0.211 0.000 1.059 179 S CB 1.562 64.885 63.200 0.206 0.000 1.008 179 S HN 0.523 nan 8.310 nan 0.000 0.478 180 Y N 1.912 122.300 120.300 0.147 0.000 2.327 180 Y HA 0.464 5.014 4.550 0.000 0.000 0.325 180 Y C -0.876 175.138 175.900 0.191 0.000 0.999 180 Y CA -1.471 56.713 58.100 0.140 0.000 1.195 180 Y CB 1.228 39.746 38.460 0.097 0.000 1.132 180 Y HN 0.857 nan 8.280 nan 0.000 0.455 181 E N 5.595 126.000 120.200 0.341 0.000 2.158 181 E HA 0.206 4.556 4.350 -0.000 0.000 0.271 181 E C -1.855 174.798 176.600 0.088 0.000 0.911 181 E CA -0.920 55.562 56.400 0.136 0.000 0.767 181 E CB 2.205 32.017 29.700 0.188 0.000 1.120 181 E HN 0.415 nan 8.360 nan 0.000 0.405 182 Y N 3.765 123.931 120.300 -0.224 0.000 2.345 182 Y HA 0.074 4.624 4.550 0.000 0.000 0.331 182 Y C -0.083 175.809 175.900 -0.015 0.000 0.959 182 Y CA -2.004 56.000 58.100 -0.161 0.000 1.204 182 Y CB 0.552 38.787 38.460 -0.375 0.000 1.135 182 Y HN 0.649 nan 8.280 nan 0.000 0.477 183 E N 4.757 125.289 120.200 0.555 0.000 0.724 183 E HA -0.265 4.085 4.350 -0.000 0.000 0.339 183 E C 0.969 177.593 176.600 0.040 0.000 0.770 183 E CA 1.761 58.273 56.400 0.187 0.000 1.262 183 E CB -0.771 29.057 29.700 0.214 0.000 0.520 183 E HN 1.168 nan 8.360 nan 0.000 0.346 184 G N 3.466 112.352 108.800 0.144 0.000 2.579 184 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 184 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 184 G C 0.177 175.213 174.900 0.225 0.000 1.201 184 G CA 0.228 45.472 45.100 0.240 0.000 0.710 184 G HN 0.495 nan 8.290 nan 0.000 0.516 185 F N 1.231 121.115 119.950 -0.110 0.000 2.450 185 F HA 0.632 5.159 4.527 -0.000 0.000 0.328 185 F C 0.892 176.656 175.800 -0.061 0.000 1.068 185 F CA -0.282 57.659 58.000 -0.098 0.000 1.007 185 F CB 2.295 41.174 39.000 -0.201 0.000 1.251 185 F HN 0.415 nan 8.300 nan 0.000 0.492 186 G N 2.478 111.367 108.800 0.148 0.000 2.733 186 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 186 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 186 G C -2.096 173.052 174.900 0.413 0.000 1.473 186 G CA -0.334 44.887 45.100 0.201 0.000 1.123 186 G HN 0.526 nan 8.290 nan 0.000 0.544 187 I N 3.215 123.976 120.570 0.318 0.000 2.529 187 I HA 0.621 4.791 4.170 -0.000 0.000 0.284 187 I C -1.102 175.099 176.117 0.139 0.000 1.088 187 I CA -0.788 60.637 61.300 0.208 0.000 1.062 187 I CB 1.465 39.542 38.000 0.129 0.000 1.218 187 I HN 0.483 nan 8.210 nan 0.000 0.442 188 V N 3.916 123.834 119.914 0.006 0.000 3.048 188 V HA 0.993 5.113 4.120 -0.000 0.000 0.303 188 V C -0.320 175.756 176.094 -0.030 0.000 1.214 188 V CA -0.495 61.795 62.300 -0.016 0.000 0.984 188 V CB 1.346 33.095 31.823 -0.123 0.000 1.054 188 V HN 0.803 nan 8.190 nan 0.000 0.430 189 G N 0.674 109.502 108.800 0.048 0.000 2.563 189 G HA2 1.033 4.993 3.960 -0.000 0.000 0.302 189 G HA3 1.033 4.993 3.960 -0.000 0.000 0.302 189 G C -0.878 174.092 174.900 0.117 0.000 1.301 189 G CA -0.417 44.742 45.100 0.098 0.000 0.965 189 G HN 1.833 nan 8.290 nan 0.000 0.480 190 A N 0.033 122.958 122.820 0.175 0.000 2.574 190 A HA 0.835 5.154 4.320 -0.000 0.000 0.297 190 A C -1.848 175.929 177.584 0.322 0.000 1.062 190 A CA -0.601 51.544 52.037 0.181 0.000 0.686 190 A CB 1.930 21.004 19.000 0.122 0.000 1.285 190 A HN 1.921 nan 8.150 nan 0.000 0.403 191 Y N 0.154 120.510 120.300 0.092 0.000 2.713 191 Y HA 0.716 5.266 4.550 -0.000 0.000 0.335 191 Y C -0.180 175.743 175.900 0.038 0.000 1.222 191 Y CA -0.285 57.906 58.100 0.152 0.000 1.061 191 Y CB 1.157 39.715 38.460 0.163 0.000 1.314 191 Y HN 1.912 nan 8.280 nan 0.000 0.453 192 G N 0.801 109.072 108.800 -0.881 0.000 2.342 192 G HA2 0.806 4.766 3.960 -0.000 0.000 0.297 192 G HA3 0.806 4.766 3.960 -0.000 0.000 0.297 192 G C -2.097 172.661 174.900 -0.236 0.000 1.313 192 G CA -0.060 44.641 45.100 -0.664 0.000 0.830 192 G HN 1.662 nan 8.290 nan 0.000 0.506 193 A N -1.745 121.273 122.820 0.331 0.000 2.522 193 A HA 1.183 5.503 4.320 -0.000 0.000 0.291 193 A C -0.424 177.173 177.584 0.021 0.000 1.039 193 A CA 0.567 52.624 52.037 0.034 0.000 0.643 193 A CB 0.742 19.723 19.000 -0.032 0.000 1.310 193 A HN 2.824 nan 8.150 nan 0.000 0.436 194 A N 0.025 122.796 122.820 -0.083 0.000 2.415 194 A HA 0.634 4.954 4.320 -0.000 0.000 0.294 194 A C -1.843 175.759 177.584 0.029 0.000 1.019 194 A CA -0.387 51.658 52.037 0.014 0.000 0.603 194 A CB 0.054 19.104 19.000 0.082 0.000 1.382 194 A HN 0.895 nan 8.150 nan 0.000 0.483 195 D N 0.315 120.767 120.400 0.087 0.000 2.377 195 D HA 0.522 5.162 4.640 -0.000 0.000 0.245 195 D C -0.090 176.295 176.300 0.142 0.000 1.196 195 D CA 0.119 54.165 54.000 0.078 0.000 0.962 195 D CB 0.451 41.291 40.800 0.066 0.000 1.127 195 D HN 0.498 nan 8.370 nan 0.000 0.471 196 R N -0.418 120.148 120.500 0.110 0.000 2.589 196 R HA 0.416 4.756 4.340 -0.000 0.000 0.293 196 R C 0.230 176.585 176.300 0.092 0.000 0.963 196 R CA -0.791 55.395 56.100 0.145 0.000 0.905 196 R CB 1.382 31.770 30.300 0.146 0.000 1.144 196 R HN 0.463 nan 8.270 nan 0.000 0.459 197 T N -1.286 113.314 114.554 0.077 0.000 2.813 197 T HA 0.059 4.409 4.350 -0.000 0.000 0.297 197 T C 0.945 175.682 174.700 0.062 0.000 1.036 197 T CA -0.613 61.519 62.100 0.053 0.000 1.044 197 T CB 0.661 69.549 68.868 0.034 0.000 0.993 197 T HN 0.468 nan 8.240 nan 0.000 0.535 198 N N 0.146 118.875 118.700 0.047 0.000 2.106 198 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 198 N C 1.784 177.321 175.510 0.045 0.000 1.029 198 N CA 0.823 53.901 53.050 0.045 0.000 0.848 198 N CB -0.488 38.020 38.487 0.034 0.000 1.007 198 N HN 0.523 nan 8.380 nan 0.000 0.423 199 L N 2.197 123.442 121.223 0.037 0.000 2.468 199 L HA -0.195 4.145 4.340 -0.000 0.000 0.225 199 L C 1.856 178.755 176.870 0.049 0.000 1.139 199 L CA 1.494 56.352 54.840 0.031 0.000 0.792 199 L CB -0.630 41.440 42.059 0.019 0.000 0.916 199 L HN 0.196 nan 8.230 nan 0.000 0.446 200 Q N -1.321 118.528 119.800 0.082 0.000 2.259 200 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 200 Q C 1.822 177.902 176.000 0.133 0.000 0.938 200 Q CA 0.888 56.777 55.803 0.144 0.000 0.872 200 Q CB 0.172 29.038 28.738 0.212 0.000 0.971 200 Q HN 0.607 nan 8.270 nan 0.000 0.494 201 E N 0.632 120.888 120.200 0.094 0.000 2.204 201 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 201 E C 1.761 178.398 176.600 0.061 0.000 0.989 201 E CA 0.917 57.364 56.400 0.079 0.000 0.824 201 E CB -0.035 29.698 29.700 0.056 0.000 0.756 201 E HN 0.270 nan 8.360 nan 0.000 0.477 202 A N 1.792 124.642 122.820 0.049 0.000 2.067 202 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 202 A C 1.366 178.961 177.584 0.018 0.000 1.158 202 A CA 0.618 52.672 52.037 0.029 0.000 0.661 202 A CB -0.134 18.879 19.000 0.022 0.000 0.801 202 A HN 0.114 nan 8.150 nan 0.000 0.452 203 Q N -0.410 119.400 119.800 0.016 0.000 2.421 203 Q HA 0.146 4.486 4.340 -0.000 0.000 0.255 203 Q C -1.810 174.190 176.000 -0.001 0.000 1.013 203 Q CA -1.515 54.281 55.803 -0.011 0.000 0.895 203 Q CB -0.089 28.617 28.738 -0.054 0.000 1.271 203 Q HN 0.193 nan 8.270 nan 0.000 0.460 204 P HA -0.069 nan 4.420 nan 0.000 0.220 204 P C 0.174 177.476 177.300 0.003 0.000 1.148 204 P CA 1.156 64.255 63.100 -0.001 0.000 0.803 204 P CB 0.268 31.965 31.700 -0.005 0.000 0.782 205 L N -0.973 120.246 121.223 -0.007 0.000 2.379 205 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 205 L C 0.655 177.545 176.870 0.032 0.000 1.084 205 L CA -0.347 54.494 54.840 0.002 0.000 0.802 205 L CB 0.320 42.366 42.059 -0.021 0.000 1.175 205 L HN 0.085 nan 8.230 nan 0.000 0.448 206 G N 1.684 110.518 108.800 0.056 0.000 3.450 206 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.668 206 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.668 206 G C -0.888 174.057 174.900 0.076 0.000 0.941 206 G CA -0.777 44.381 45.100 0.097 0.000 0.766 206 G HN 0.622 nan 8.290 nan 0.000 0.451 207 N N 1.258 119.989 118.700 0.051 0.000 2.501 207 N HA 0.729 5.469 4.740 -0.000 0.000 0.245 207 N C 0.457 175.984 175.510 0.028 0.000 0.974 207 N CA 0.800 53.873 53.050 0.038 0.000 0.941 207 N CB 1.284 39.787 38.487 0.027 0.000 1.122 207 N HN 1.242 nan 8.380 nan 0.000 0.507 208 G N 0.983 109.802 108.800 0.031 0.000 2.646 208 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 208 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 208 G C -0.206 174.707 174.900 0.021 0.000 1.445 208 G CA -0.450 44.659 45.100 0.015 0.000 0.814 208 G HN 0.369 nan 8.290 nan 0.000 0.495 209 K N -0.983 119.423 120.400 0.010 0.000 2.511 209 K HA 0.262 4.582 4.320 -0.000 0.000 0.209 209 K C 0.123 176.729 176.600 0.010 0.000 1.301 209 K CA 0.181 56.479 56.287 0.019 0.000 0.967 209 K CB 0.994 33.505 32.500 0.019 0.000 1.109 209 K HN 0.379 nan 8.250 nan 0.000 0.561 210 K N 0.854 121.242 120.400 -0.020 0.000 2.592 210 K HA 0.344 4.664 4.320 -0.000 0.000 0.265 210 K C -1.971 174.556 176.600 -0.122 0.000 1.006 210 K CA -0.283 55.977 56.287 -0.045 0.000 0.907 210 K CB 1.584 34.080 32.500 -0.007 0.000 1.309 210 K HN 0.048 nan 8.250 nan 0.000 0.452 211 A N 3.534 126.194 122.820 -0.268 0.000 2.281 211 A HA 0.772 5.092 4.320 -0.000 0.000 0.329 211 A C -1.175 176.186 177.584 -0.372 0.000 1.122 211 A CA -0.462 51.288 52.037 -0.477 0.000 0.850 211 A CB 0.735 19.085 19.000 -1.084 0.000 1.207 211 A HN 0.763 nan 8.150 nan 0.000 0.495 212 E N 0.579 120.621 120.200 -0.264 0.000 2.531 212 E HA 0.329 4.679 4.350 -0.000 0.000 0.323 212 E C -1.838 174.846 176.600 0.141 0.000 0.908 212 E CA -0.405 56.031 56.400 0.061 0.000 0.792 212 E CB 0.914 30.823 29.700 0.348 0.000 1.360 212 E HN 0.618 nan 8.360 nan 0.000 0.394 213 Q N 3.090 122.996 119.800 0.177 0.000 2.312 213 Q HA 0.578 4.918 4.340 -0.000 0.000 0.263 213 Q C -0.816 175.396 176.000 0.353 0.000 0.995 213 Q CA -0.886 54.988 55.803 0.119 0.000 0.853 213 Q CB 2.030 30.796 28.738 0.047 0.000 1.300 213 Q HN 0.632 nan 8.270 nan 0.000 0.448 214 W N 0.273 121.683 121.300 0.184 0.000 2.929 214 W HA 0.908 5.567 4.660 -0.000 0.000 0.345 214 W C -1.507 175.060 176.519 0.080 0.000 1.151 214 W CA -1.365 56.085 57.345 0.176 0.000 1.111 214 W CB 1.013 30.487 29.460 0.022 0.000 1.449 214 W HN 0.732 nan 8.180 nan 0.000 0.572 215 A N 1.742 124.815 122.820 0.421 0.000 2.573 215 A HA 0.600 4.920 4.320 -0.000 0.000 0.299 215 A C -0.819 176.940 177.584 0.292 0.000 1.060 215 A CA -0.172 51.941 52.037 0.127 0.000 0.736 215 A CB 1.059 20.052 19.000 -0.011 0.000 1.280 215 A HN 1.012 nan 8.150 nan 0.000 0.401 216 T N -0.678 114.052 114.554 0.293 0.000 2.901 216 T HA 0.942 5.292 4.350 -0.000 0.000 0.293 216 T C 0.024 174.766 174.700 0.071 0.000 1.084 216 T CA -0.134 62.064 62.100 0.164 0.000 1.008 216 T CB 1.867 70.854 68.868 0.198 0.000 1.170 216 T HN 2.205 nan 8.240 nan 0.000 0.509 217 G N 0.114 108.872 108.800 -0.070 0.000 2.690 217 G HA2 0.695 4.655 3.960 -0.000 0.000 0.291 217 G HA3 0.695 4.655 3.960 -0.000 0.000 0.291 217 G C -2.139 172.735 174.900 -0.044 0.000 1.403 217 G CA -0.920 44.131 45.100 -0.081 0.000 0.864 217 G HN 0.876 nan 8.290 nan 0.000 0.480 218 L N 0.285 121.622 121.223 0.191 0.000 2.445 218 L HA 0.767 5.107 4.340 -0.000 0.000 0.262 218 L C -0.486 176.562 176.870 0.297 0.000 0.974 218 L CA -0.701 54.300 54.840 0.269 0.000 0.822 218 L CB 2.696 44.849 42.059 0.156 0.000 1.339 218 L HN 0.890 nan 8.230 nan 0.000 0.409 219 K N 1.762 122.281 120.400 0.198 0.000 2.597 219 K HA 0.467 4.787 4.320 -0.000 0.000 0.282 219 K C -2.115 174.361 176.600 -0.207 0.000 0.975 219 K CA -0.880 55.370 56.287 -0.061 0.000 0.867 219 K CB 1.904 34.229 32.500 -0.293 0.000 1.465 219 K HN 0.315 nan 8.250 nan 0.000 0.417 220 Y N 2.397 122.356 120.300 -0.568 0.000 2.445 220 Y HA 0.347 4.897 4.550 -0.000 0.000 0.332 220 Y C -1.903 173.599 175.900 -0.664 0.000 1.037 220 Y CA -1.549 56.103 58.100 -0.746 0.000 1.296 220 Y CB 1.151 39.027 38.460 -0.973 0.000 1.099 220 Y HN 0.791 nan 8.280 nan 0.000 0.496 221 D N 5.266 125.295 120.400 -0.620 0.000 2.453 221 D HA 0.659 5.299 4.640 -0.000 0.000 0.238 221 D C -1.493 174.584 176.300 -0.372 0.000 1.088 221 D CA -0.070 53.532 54.000 -0.662 0.000 0.854 221 D CB 1.011 41.408 40.800 -0.672 0.000 1.076 221 D HN 0.732 nan 8.370 nan 0.000 0.533 222 A N 3.892 126.462 122.820 -0.416 0.000 2.104 222 A HA 0.426 4.746 4.320 -0.000 0.000 0.294 222 A C 0.088 177.538 177.584 -0.223 0.000 0.988 222 A CA -0.492 51.416 52.037 -0.214 0.000 0.992 222 A CB -0.573 18.445 19.000 0.029 0.000 1.198 222 A HN 0.630 nan 8.150 nan 0.000 0.345 223 N N 1.546 120.185 118.700 -0.101 0.000 3.101 223 N HA -0.150 4.590 4.740 -0.000 0.000 0.240 223 N C 0.256 175.766 175.510 0.001 0.000 1.046 223 N CA 0.668 53.694 53.050 -0.040 0.000 0.894 223 N CB -0.696 37.774 38.487 -0.029 0.000 1.107 223 N HN 0.891 nan 8.380 nan 0.000 0.542 224 N N -1.820 116.866 118.700 -0.023 0.000 2.952 224 N HA -0.160 4.580 4.740 -0.000 0.000 0.245 224 N C -1.357 174.261 175.510 0.181 0.000 1.029 224 N CA 1.553 54.624 53.050 0.036 0.000 0.870 224 N CB -1.188 37.359 38.487 0.100 0.000 1.121 224 N HN 0.503 nan 8.380 nan 0.000 0.559 225 I N -0.252 120.278 120.570 -0.067 0.000 2.439 225 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 225 I C -0.531 175.397 176.117 -0.314 0.000 1.023 225 I CA -0.810 60.364 61.300 -0.209 0.000 1.100 225 I CB 1.286 39.033 38.000 -0.421 0.000 1.238 225 I HN 0.055 nan 8.210 nan 0.000 0.445 226 Y N 6.910 127.070 120.300 -0.235 0.000 2.328 226 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 226 Y C -1.095 174.698 175.900 -0.179 0.000 0.960 226 Y CA -0.817 57.148 58.100 -0.225 0.000 1.134 226 Y CB 1.235 39.612 38.460 -0.137 0.000 1.166 226 Y HN 0.465 nan 8.280 nan 0.000 0.464 227 L N 5.632 126.746 121.223 -0.183 0.000 2.385 227 L HA 0.976 5.316 4.340 -0.000 0.000 0.273 227 L C -0.750 176.101 176.870 -0.032 0.000 0.990 227 L CA -1.089 53.747 54.840 -0.007 0.000 0.821 227 L CB 1.764 43.792 42.059 -0.050 0.000 1.279 227 L HN 0.649 nan 8.230 nan 0.000 0.412 228 A N 2.272 125.199 122.820 0.178 0.000 2.454 228 A HA 1.018 5.338 4.320 -0.000 0.000 0.302 228 A C -0.975 176.708 177.584 0.164 0.000 1.079 228 A CA -0.384 51.776 52.037 0.205 0.000 0.731 228 A CB 2.076 21.321 19.000 0.408 0.000 1.299 228 A HN 0.929 nan 8.150 nan 0.000 0.413 229 A N 1.189 124.103 122.820 0.156 0.000 2.549 229 A HA 0.785 5.105 4.320 -0.000 0.000 0.297 229 A C -0.905 176.757 177.584 0.130 0.000 1.061 229 A CA -0.625 51.485 52.037 0.123 0.000 0.690 229 A CB 1.261 20.314 19.000 0.087 0.000 1.287 229 A HN 0.866 nan 8.150 nan 0.000 0.402 230 N N -0.394 118.372 118.700 0.111 0.000 2.240 230 N HA 0.677 5.417 4.740 -0.000 0.000 0.302 230 N C -1.733 173.864 175.510 0.144 0.000 1.106 230 N CA -0.347 52.761 53.050 0.097 0.000 0.778 230 N CB 2.187 40.694 38.487 0.034 0.000 1.431 230 N HN 0.702 nan 8.380 nan 0.000 0.479 231 Y N 0.525 120.820 120.300 -0.008 0.000 2.544 231 Y HA 0.710 5.259 4.550 -0.000 0.000 0.342 231 Y C -0.829 174.970 175.900 -0.168 0.000 1.062 231 Y CA -0.360 57.714 58.100 -0.044 0.000 1.023 231 Y CB 1.971 40.455 38.460 0.040 0.000 1.308 231 Y HN 0.594 nan 8.280 nan 0.000 0.457 232 G N 3.617 111.613 108.800 -1.340 0.000 2.411 232 G HA2 0.469 4.429 3.960 -0.000 0.000 0.295 232 G HA3 0.469 4.429 3.960 -0.000 0.000 0.295 232 G C -2.157 171.858 174.900 -1.475 0.000 1.542 232 G CA -1.021 43.185 45.100 -1.490 0.000 0.814 232 G HN 0.641 nan 8.290 nan 0.000 0.557 233 E N -0.883 118.276 120.200 -1.735 0.000 2.370 233 E HA 0.803 5.153 4.350 -0.000 0.000 0.259 233 E C -0.464 175.742 176.600 -0.656 0.000 0.947 233 E CA -1.015 54.844 56.400 -0.901 0.000 0.809 233 E CB 2.387 31.837 29.700 -0.417 0.000 1.300 233 E HN 0.718 nan 8.360 nan 0.000 0.419 234 T N -1.001 113.368 114.554 -0.308 0.000 2.993 234 T HA 0.521 4.871 4.350 -0.000 0.000 0.312 234 T C -0.918 173.716 174.700 -0.110 0.000 1.115 234 T CA -1.127 60.859 62.100 -0.191 0.000 1.027 234 T CB 1.341 70.088 68.868 -0.202 0.000 1.116 234 T HN 0.131 nan 8.240 nan 0.000 0.464 235 R N 3.009 123.461 120.500 -0.080 0.000 2.254 235 R HA 0.442 4.782 4.340 -0.000 0.000 0.318 235 R C 0.295 176.485 176.300 -0.183 0.000 1.031 235 R CA -0.729 55.321 56.100 -0.082 0.000 0.905 235 R CB -0.309 29.969 30.300 -0.036 0.000 1.050 235 R HN 0.847 nan 8.270 nan 0.000 0.456 236 N N 1.891 120.507 118.700 -0.140 0.000 2.689 236 N HA -0.273 4.467 4.740 -0.000 0.000 0.263 236 N C -0.211 175.050 175.510 -0.415 0.000 0.987 236 N CA 1.183 54.134 53.050 -0.165 0.000 0.782 236 N CB -0.554 37.865 38.487 -0.114 0.000 0.903 236 N HN 0.710 nan 8.380 nan 0.000 0.547 237 A N -1.043 121.545 122.820 -0.387 0.000 1.786 237 A HA 0.162 4.482 4.320 -0.000 0.000 0.208 237 A C 0.694 178.074 177.584 -0.340 0.000 1.787 237 A CA 0.401 52.123 52.037 -0.524 0.000 1.125 237 A CB 0.115 18.873 19.000 -0.403 0.000 1.082 237 A HN 0.222 nan 8.150 nan 0.000 0.534 238 T N 4.313 118.749 114.554 -0.197 0.000 2.853 238 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 238 T C -2.641 172.074 174.700 0.025 0.000 0.978 238 T CA -0.433 61.520 62.100 -0.245 0.000 1.152 238 T CB 0.707 69.416 68.868 -0.265 0.000 0.914 238 T HN 0.260 nan 8.240 nan 0.000 0.539 239 P HA 0.236 nan 4.420 nan 0.000 0.276 239 P C -0.496 176.756 177.300 -0.080 0.000 1.264 239 P CA -0.247 62.898 63.100 0.076 0.000 0.769 239 P CB 0.110 31.837 31.700 0.046 0.000 0.840 240 I N 0.761 121.282 120.570 -0.081 0.000 2.509 240 I HA 0.564 4.733 4.170 -0.000 0.000 0.293 240 I C -0.527 175.558 176.117 -0.053 0.000 1.020 240 I CA -0.754 60.523 61.300 -0.039 0.000 1.088 240 I CB 2.360 40.355 38.000 -0.008 0.000 1.267 240 I HN 0.048 nan 8.210 nan 0.000 0.430 241 T N 3.092 117.637 114.554 -0.014 0.000 2.948 241 T HA 0.310 4.660 4.350 -0.000 0.000 0.285 241 T C 0.102 174.819 174.700 0.029 0.000 1.019 241 T CA -0.538 61.557 62.100 -0.010 0.000 1.013 241 T CB 1.213 70.076 68.868 -0.008 0.000 1.117 241 T HN 0.681 nan 8.240 nan 0.000 0.533 242 N N 0.365 119.089 118.700 0.040 0.000 2.918 242 N HA 0.206 4.946 4.740 -0.000 0.000 0.270 242 N C 0.556 176.141 175.510 0.125 0.000 1.536 242 N CA -0.364 52.743 53.050 0.095 0.000 0.877 242 N CB 0.354 38.880 38.487 0.065 0.000 1.190 242 N HN 0.378 nan 8.380 nan 0.000 0.492 243 K N 0.232 120.697 120.400 0.108 0.000 2.173 243 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 243 K C 0.877 177.448 176.600 -0.049 0.000 1.046 243 K CA 1.617 57.900 56.287 -0.006 0.000 0.929 243 K CB -0.101 32.347 32.500 -0.088 0.000 0.720 243 K HN 0.325 nan 8.250 nan 0.000 0.453 244 F N 0.645 120.591 119.950 -0.007 0.000 2.001 244 F HA -0.293 4.234 4.527 -0.000 0.000 0.301 244 F C 2.771 178.566 175.800 -0.009 0.000 1.293 244 F CA 1.813 59.809 58.000 -0.006 0.000 1.196 244 F CB -1.394 37.604 39.000 -0.004 0.000 0.944 244 F HN 0.122 nan 8.300 nan 0.000 0.525 245 T N -1.354 113.335 114.554 0.226 0.000 2.946 245 T HA -0.260 4.090 4.350 -0.000 0.000 0.270 245 T C 0.511 175.243 174.700 0.054 0.000 1.129 245 T CA 1.076 63.239 62.100 0.105 0.000 1.103 245 T CB -1.507 67.407 68.868 0.077 0.000 0.839 245 T HN 0.469 nan 8.240 nan 0.000 0.544 246 N N 1.653 120.382 118.700 0.047 0.000 2.607 246 N HA -0.136 4.604 4.740 -0.000 0.000 0.285 246 N C -0.766 174.748 175.510 0.005 0.000 1.151 246 N CA 0.725 53.782 53.050 0.012 0.000 0.749 246 N CB -0.719 37.764 38.487 -0.008 0.000 0.923 246 N HN 0.717 nan 8.380 nan 0.000 0.552 247 T N -1.326 113.232 114.554 0.006 0.000 2.930 247 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 247 T C -0.180 174.498 174.700 -0.037 0.000 1.052 247 T CA -0.793 61.299 62.100 -0.014 0.000 1.017 247 T CB 2.205 71.069 68.868 -0.007 0.000 1.137 247 T HN 0.055 nan 8.240 nan 0.000 0.511 248 S N -1.026 114.636 115.700 -0.064 0.000 2.569 248 S HA 0.920 5.390 4.470 -0.000 0.000 0.280 248 S C 0.212 174.704 174.600 -0.180 0.000 1.111 248 S CA 0.232 58.360 58.200 -0.120 0.000 0.887 248 S CB 1.725 64.846 63.200 -0.132 0.000 1.095 248 S HN 1.394 nan 8.310 nan 0.000 0.476 249 G N 1.569 110.181 108.800 -0.314 0.000 2.272 249 G HA2 0.157 4.117 3.960 -0.000 0.000 0.068 249 G HA3 0.157 4.117 3.960 -0.000 0.000 0.068 249 G C -1.835 172.697 174.900 -0.614 0.000 1.073 249 G CA -0.622 44.160 45.100 -0.531 0.000 1.154 249 G HN 0.596 nan 8.290 nan 0.000 0.429 250 F N 1.179 121.117 119.950 -0.021 0.000 2.581 250 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 250 F C 0.490 176.264 175.800 -0.042 0.000 1.113 250 F CA -0.388 57.588 58.000 -0.039 0.000 0.935 250 F CB 2.635 41.618 39.000 -0.029 0.000 1.232 250 F HN 0.708 nan 8.300 nan 0.000 0.445 251 A N 3.161 126.074 122.820 0.155 0.000 2.655 251 A HA 0.154 4.474 4.320 -0.000 0.000 0.297 251 A C 1.211 178.814 177.584 0.030 0.000 1.461 251 A CA -0.288 51.783 52.037 0.057 0.000 1.146 251 A CB -0.611 18.400 19.000 0.018 0.000 1.108 251 A HN 0.891 nan 8.150 nan 0.000 0.550 252 N N 0.612 119.333 118.700 0.034 0.000 2.181 252 N HA -0.213 4.527 4.740 -0.000 0.000 0.165 252 N C 0.411 175.915 175.510 -0.010 0.000 0.723 252 N CA 1.841 54.898 53.050 0.012 0.000 0.890 252 N CB -0.149 38.346 38.487 0.014 0.000 0.968 252 N HN 0.586 nan 8.380 nan 0.000 1.091 253 K N -0.456 119.936 120.400 -0.012 0.000 2.535 253 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 253 K C -0.993 175.585 176.600 -0.036 0.000 0.942 253 K CA -0.355 55.921 56.287 -0.018 0.000 0.798 253 K CB 1.882 34.383 32.500 0.003 0.000 1.267 253 K HN 0.281 nan 8.250 nan 0.000 0.434 254 T N -0.011 114.501 114.554 -0.070 0.000 2.900 254 T HA 0.699 5.049 4.350 -0.000 0.000 0.303 254 T C -1.112 173.502 174.700 -0.144 0.000 1.142 254 T CA -0.650 61.394 62.100 -0.093 0.000 1.007 254 T CB 1.923 70.723 68.868 -0.112 0.000 1.156 254 T HN 0.394 nan 8.240 nan 0.000 0.490 255 Q N 0.921 120.636 119.800 -0.141 0.000 2.331 255 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 255 Q C -1.943 173.914 176.000 -0.238 0.000 1.062 255 Q CA -0.837 54.840 55.803 -0.210 0.000 0.806 255 Q CB 2.257 30.948 28.738 -0.078 0.000 1.312 255 Q HN 0.718 nan 8.270 nan 0.000 0.431 256 D N 1.016 121.160 120.400 -0.427 0.000 2.990 256 D HA 0.560 5.200 4.640 -0.000 0.000 0.227 256 D C -1.455 174.644 176.300 -0.335 0.000 1.249 256 D CA -0.252 53.536 54.000 -0.353 0.000 0.891 256 D CB 2.277 42.860 40.800 -0.362 0.000 1.647 256 D HN 0.188 nan 8.370 nan 0.000 0.530 257 V N 1.212 121.037 119.914 -0.148 0.000 2.777 257 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 257 V C -1.330 174.740 176.094 -0.041 0.000 1.112 257 V CA -0.789 61.499 62.300 -0.019 0.000 0.917 257 V CB 2.142 34.015 31.823 0.083 0.000 1.018 257 V HN 0.323 nan 8.190 nan 0.000 0.426 258 L N 4.997 126.223 121.223 0.005 0.000 2.385 258 L HA 0.668 5.008 4.340 -0.000 0.000 0.273 258 L C -0.594 176.306 176.870 0.050 0.000 0.990 258 L CA -0.502 54.334 54.840 -0.005 0.000 0.821 258 L CB 1.742 43.795 42.059 -0.010 0.000 1.279 258 L HN 0.567 nan 8.230 nan 0.000 0.412 259 L N 4.803 126.056 121.223 0.050 0.000 2.427 259 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 259 L C -0.935 175.964 176.870 0.048 0.000 0.989 259 L CA -0.500 54.373 54.840 0.055 0.000 0.865 259 L CB 1.995 44.072 42.059 0.031 0.000 1.209 259 L HN 0.248 nan 8.230 nan 0.000 0.430 260 V N 1.558 121.516 119.914 0.073 0.000 2.914 260 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 260 V C -0.222 175.933 176.094 0.101 0.000 1.084 260 V CA -0.680 61.666 62.300 0.078 0.000 0.963 260 V CB 2.027 33.896 31.823 0.077 0.000 1.025 260 V HN 0.780 nan 8.190 nan 0.000 0.432 261 A N 3.239 126.111 122.820 0.086 0.000 2.500 261 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 261 A C -1.122 176.512 177.584 0.083 0.000 1.048 261 A CA -0.533 51.555 52.037 0.086 0.000 0.791 261 A CB 1.449 20.477 19.000 0.047 0.000 1.309 261 A HN 0.774 nan 8.150 nan 0.000 0.397 262 Q N 0.490 120.350 119.800 0.099 0.000 2.421 262 Q HA 0.657 4.997 4.340 -0.000 0.000 0.280 262 Q C -1.856 174.228 176.000 0.140 0.000 1.085 262 Q CA -0.803 55.060 55.803 0.101 0.000 0.807 262 Q CB 2.991 31.763 28.738 0.057 0.000 1.405 262 Q HN 0.731 nan 8.270 nan 0.000 0.419 263 Y N 0.835 121.083 120.300 -0.087 0.000 2.477 263 Y HA 0.343 4.893 4.550 -0.000 0.000 0.347 263 Y C -1.199 174.464 175.900 -0.395 0.000 0.981 263 Y CA -1.082 56.865 58.100 -0.255 0.000 1.033 263 Y CB 2.124 40.393 38.460 -0.317 0.000 1.245 263 Y HN 0.596 nan 8.280 nan 0.000 0.455 264 Q N 5.309 124.529 119.800 -0.966 0.000 2.842 264 Q HA 0.387 4.727 4.340 -0.000 0.000 0.323 264 Q C -1.708 173.789 176.000 -0.839 0.000 1.111 264 Q CA -0.285 55.106 55.803 -0.688 0.000 1.047 264 Q CB -0.674 27.886 28.738 -0.296 0.000 1.280 264 Q HN 0.448 nan 8.270 nan 0.000 0.475 265 F N 0.334 119.900 119.950 -0.639 0.000 2.589 265 F HA 0.026 4.553 4.527 0.000 0.000 0.352 265 F C 1.273 176.828 175.800 -0.407 0.000 1.168 265 F CA 0.333 58.045 58.000 -0.479 0.000 1.353 265 F CB 0.599 39.407 39.000 -0.320 0.000 1.116 265 F HN 0.359 nan 8.300 nan 0.000 0.608 266 D N 0.525 120.959 120.400 0.056 0.000 2.340 266 D HA 0.027 4.667 4.640 -0.000 0.000 0.217 266 D C 1.341 177.707 176.300 0.109 0.000 1.081 266 D CA 0.327 54.343 54.000 0.026 0.000 0.842 266 D CB -0.218 40.617 40.800 0.059 0.000 0.934 266 D HN 0.376 nan 8.370 nan 0.000 0.511 267 F N -2.185 117.856 119.950 0.151 0.000 2.797 267 F HA 0.412 4.939 4.527 0.000 0.000 0.302 267 F C 1.635 177.596 175.800 0.268 0.000 1.130 267 F CA 0.172 58.275 58.000 0.172 0.000 1.387 267 F CB -0.181 38.912 39.000 0.155 0.000 1.107 267 F HN -0.084 nan 8.300 nan 0.000 0.577 268 G N 0.646 109.113 108.800 -0.556 0.000 2.179 268 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 268 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 268 G C -0.039 174.795 174.900 -0.110 0.000 0.990 268 G CA -0.101 44.855 45.100 -0.240 0.000 0.646 268 G HN 0.482 nan 8.290 nan 0.000 0.517 269 L N 1.147 122.030 121.223 -0.566 0.000 2.492 269 L HA 0.697 5.037 4.340 -0.000 0.000 0.280 269 L C 0.774 177.663 176.870 0.032 0.000 1.240 269 L CA 0.882 55.682 54.840 -0.067 0.000 0.831 269 L CB 0.470 42.562 42.059 0.054 0.000 1.100 269 L HN 0.567 nan 8.230 nan 0.000 0.505 270 R N 4.194 124.768 120.500 0.124 0.000 2.980 270 R HA 0.222 4.562 4.340 -0.000 0.000 0.211 270 R C -3.028 173.331 176.300 0.098 0.000 1.542 270 R CA -0.840 55.298 56.100 0.063 0.000 0.924 270 R CB 0.744 31.090 30.300 0.078 0.000 1.492 270 R HN 0.532 nan 8.270 nan 0.000 0.436 271 P HA 0.075 nan 4.420 nan 0.000 0.271 271 P C -0.765 176.616 177.300 0.135 0.000 1.216 271 P CA 0.052 63.250 63.100 0.164 0.000 0.776 271 P CB 1.682 33.533 31.700 0.252 0.000 0.881 272 S N 2.936 118.702 115.700 0.110 0.000 2.571 272 S HA 0.520 4.990 4.470 -0.000 0.000 0.284 272 S C -0.979 173.681 174.600 0.100 0.000 1.128 272 S CA -0.687 57.565 58.200 0.086 0.000 0.970 272 S CB 0.400 63.627 63.200 0.045 0.000 1.039 272 S HN 0.156 nan 8.310 nan 0.000 0.485 273 I N 3.983 124.610 120.570 0.095 0.000 2.339 273 I HA 0.699 4.869 4.170 -0.000 0.000 0.290 273 I C 0.153 176.321 176.117 0.086 0.000 0.994 273 I CA -0.806 60.553 61.300 0.099 0.000 1.191 273 I CB 0.884 38.939 38.000 0.091 0.000 1.343 273 I HN 0.841 nan 8.210 nan 0.000 0.458 274 A N 7.295 130.179 122.820 0.107 0.000 2.374 274 A HA 0.765 5.084 4.320 -0.000 0.000 0.305 274 A C -1.710 175.911 177.584 0.061 0.000 1.053 274 A CA -0.510 51.587 52.037 0.100 0.000 0.726 274 A CB 1.300 20.394 19.000 0.157 0.000 1.229 274 A HN 0.630 nan 8.150 nan 0.000 0.431 275 Y N 0.621 120.770 120.300 -0.251 0.000 2.581 275 Y HA 0.673 5.223 4.550 -0.000 0.000 0.337 275 Y C -0.867 174.733 175.900 -0.500 0.000 1.108 275 Y CA -0.263 57.512 58.100 -0.543 0.000 1.033 275 Y CB 2.232 40.233 38.460 -0.765 0.000 1.318 275 Y HN 0.665 nan 8.280 nan 0.000 0.459 276 T N 5.017 118.763 114.554 -1.345 0.000 3.395 276 T HA 0.293 4.643 4.350 -0.000 0.000 0.330 276 T C -1.925 172.126 174.700 -1.082 0.000 1.076 276 T CA -0.870 60.663 62.100 -0.945 0.000 1.070 276 T CB 1.084 69.395 68.868 -0.929 0.000 1.119 276 T HN 0.614 nan 8.240 nan 0.000 0.462 277 K N 1.902 121.953 120.400 -0.581 0.000 2.613 277 K HA 0.695 5.015 4.320 -0.000 0.000 0.248 277 K C -1.154 175.334 176.600 -0.187 0.000 0.959 277 K CA -0.482 55.582 56.287 -0.371 0.000 0.855 277 K CB 1.599 33.962 32.500 -0.227 0.000 1.143 277 K HN 0.450 nan 8.250 nan 0.000 0.437 278 S N 3.974 119.591 115.700 -0.139 0.000 2.473 278 S HA 0.542 5.012 4.470 -0.000 0.000 0.307 278 S C -1.680 172.894 174.600 -0.044 0.000 1.094 278 S CA -0.835 57.318 58.200 -0.079 0.000 1.070 278 S CB 0.509 63.692 63.200 -0.027 0.000 1.019 278 S HN 0.675 nan 8.310 nan 0.000 0.480 279 K N 2.834 123.208 120.400 -0.043 0.000 2.601 279 K HA 0.719 5.039 4.320 -0.000 0.000 0.249 279 K C -0.440 176.145 176.600 -0.025 0.000 0.966 279 K CA -0.847 55.427 56.287 -0.022 0.000 0.827 279 K CB 1.456 33.949 32.500 -0.012 0.000 1.178 279 K HN 0.522 nan 8.250 nan 0.000 0.437 280 A N 3.433 126.246 122.820 -0.013 0.000 2.466 280 A HA 0.216 4.536 4.320 -0.000 0.000 0.238 280 A C -0.513 177.067 177.584 -0.007 0.000 1.074 280 A CA 0.014 52.043 52.037 -0.013 0.000 0.774 280 A CB 0.264 19.263 19.000 -0.002 0.000 1.015 280 A HN 0.789 nan 8.150 nan 0.000 0.498 281 K N 0.180 120.577 120.400 -0.005 0.000 2.318 281 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 281 K C -1.041 175.562 176.600 0.005 0.000 0.942 281 K CA -0.740 55.549 56.287 0.003 0.000 0.808 281 K CB 1.459 33.965 32.500 0.009 0.000 1.189 281 K HN 0.691 nan 8.250 nan 0.000 0.428 282 D N 0.186 120.590 120.400 0.006 0.000 2.945 282 D HA -0.134 4.506 4.640 -0.000 0.000 0.225 282 D C -0.397 175.908 176.300 0.007 0.000 1.158 282 D CA 0.696 54.701 54.000 0.007 0.000 0.805 282 D CB -1.484 39.322 40.800 0.010 0.000 1.098 282 D HN 0.183 nan 8.370 nan 0.000 0.426 283 V N 1.921 121.839 119.914 0.006 0.000 2.434 283 V HA -0.071 4.049 4.120 -0.000 0.000 0.281 283 V C 1.216 177.312 176.094 0.004 0.000 1.005 283 V CA -0.233 62.071 62.300 0.007 0.000 1.089 283 V CB 0.315 32.141 31.823 0.004 0.000 0.978 283 V HN 0.140 nan 8.190 nan 0.000 0.474 284 E N 4.920 125.125 120.200 0.008 0.000 3.095 284 E HA -0.182 4.168 4.350 -0.000 0.000 0.235 284 E C 1.315 177.914 176.600 -0.001 0.000 0.938 284 E CA 0.969 57.372 56.400 0.005 0.000 0.913 284 E CB -1.326 28.380 29.700 0.009 0.000 0.897 284 E HN 1.265 nan 8.360 nan 0.000 0.486 285 G N 1.604 110.402 108.800 -0.004 0.000 2.279 285 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.223 285 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.223 285 G C 0.735 175.624 174.900 -0.018 0.000 1.015 285 G CA 0.046 45.140 45.100 -0.010 0.000 0.621 285 G HN 0.384 nan 8.290 nan 0.000 0.506 286 I N 1.922 122.481 120.570 -0.018 0.000 2.852 286 I HA 0.439 4.609 4.170 -0.000 0.000 0.264 286 I C 2.452 178.558 176.117 -0.018 0.000 1.179 286 I CA 1.070 62.354 61.300 -0.027 0.000 1.480 286 I CB -1.335 36.650 38.000 -0.026 0.000 1.111 286 I HN 1.372 nan 8.210 nan 0.000 0.441 287 G N 1.009 109.803 108.800 -0.009 0.000 2.602 287 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.310 287 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.310 287 G C -0.288 174.611 174.900 -0.002 0.000 1.183 287 G CA 0.430 45.528 45.100 -0.004 0.000 0.979 287 G HN 0.365 nan 8.290 nan 0.000 0.545 288 D N 1.784 122.183 120.400 -0.002 0.000 2.352 288 D HA 0.497 5.137 4.640 -0.000 0.000 0.245 288 D C 0.599 176.899 176.300 0.000 0.000 1.224 288 D CA 0.620 54.621 54.000 0.001 0.000 0.879 288 D CB 1.141 41.944 40.800 0.005 0.000 1.057 288 D HN 0.801 nan 8.370 nan 0.000 0.491 289 V N -0.059 119.857 119.914 0.003 0.000 3.160 289 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 289 V C -0.442 175.659 176.094 0.012 0.000 1.181 289 V CA -1.196 61.108 62.300 0.007 0.000 1.047 289 V CB 2.380 34.208 31.823 0.008 0.000 1.068 289 V HN 0.062 nan 8.190 nan 0.000 0.441 290 D N 0.700 121.112 120.400 0.020 0.000 2.280 290 D HA 0.601 5.240 4.640 -0.000 0.000 0.236 290 D C 0.397 176.718 176.300 0.036 0.000 1.082 290 D CA -0.063 53.950 54.000 0.022 0.000 0.834 290 D CB 1.888 42.701 40.800 0.022 0.000 1.100 290 D HN 0.523 nan 8.370 nan 0.000 0.486 291 L N 1.729 122.971 121.223 0.032 0.000 2.408 291 L HA 0.282 4.622 4.340 -0.000 0.000 0.215 291 L C -0.145 176.777 176.870 0.085 0.000 1.081 291 L CA 0.382 55.259 54.840 0.062 0.000 0.840 291 L CB 0.637 42.731 42.059 0.059 0.000 1.002 291 L HN 0.167 nan 8.230 nan 0.000 0.468 292 V N -0.561 119.379 119.914 0.044 0.000 2.903 292 V HA 0.309 4.429 4.120 -0.000 0.000 0.289 292 V C -1.633 174.432 176.094 -0.048 0.000 1.355 292 V CA -0.839 61.498 62.300 0.061 0.000 0.953 292 V CB 2.180 34.090 31.823 0.146 0.000 1.102 292 V HN 0.094 nan 8.190 nan 0.000 0.435 293 N N 3.475 122.160 118.700 -0.025 0.000 2.430 293 N HA 0.819 5.559 4.740 -0.000 0.000 0.290 293 N C -1.515 173.964 175.510 -0.052 0.000 1.063 293 N CA -0.427 52.530 53.050 -0.156 0.000 0.883 293 N CB 1.855 40.300 38.487 -0.069 0.000 1.465 293 N HN 0.720 nan 8.380 nan 0.000 0.493 294 Y N 0.215 120.334 120.300 -0.302 0.000 2.732 294 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 294 Y C -2.057 173.823 175.900 -0.033 0.000 1.203 294 Y CA -1.332 56.689 58.100 -0.132 0.000 1.092 294 Y CB 0.430 38.692 38.460 -0.330 0.000 1.345 294 Y HN 0.134 nan 8.280 nan 0.000 0.458 295 F N 1.997 121.982 119.950 0.058 0.000 2.450 295 F HA 0.575 5.102 4.527 -0.000 0.000 0.332 295 F C 0.153 176.050 175.800 0.162 0.000 1.093 295 F CA -0.816 57.259 58.000 0.126 0.000 1.003 295 F CB 1.836 40.901 39.000 0.108 0.000 1.151 295 F HN 0.604 nan 8.300 nan 0.000 0.474 296 E N 2.215 122.600 120.200 0.309 0.000 2.256 296 E HA 0.628 4.978 4.350 -0.000 0.000 0.267 296 E C -1.953 174.736 176.600 0.148 0.000 0.892 296 E CA -0.516 55.999 56.400 0.191 0.000 0.775 296 E CB 2.496 32.335 29.700 0.232 0.000 1.207 296 E HN 0.474 nan 8.360 nan 0.000 0.420 297 V N 2.786 122.775 119.914 0.124 0.000 2.623 297 V HA 0.802 4.922 4.120 -0.000 0.000 0.304 297 V C -0.176 176.032 176.094 0.190 0.000 1.054 297 V CA 0.298 62.691 62.300 0.156 0.000 0.882 297 V CB 1.600 33.529 31.823 0.177 0.000 1.002 297 V HN 0.829 nan 8.190 nan 0.000 0.424 298 G N 3.677 112.567 108.800 0.151 0.000 2.451 298 G HA2 0.876 4.836 3.960 -0.000 0.000 0.292 298 G HA3 0.876 4.836 3.960 -0.000 0.000 0.292 298 G C -1.506 173.453 174.900 0.099 0.000 1.427 298 G CA 0.110 45.292 45.100 0.136 0.000 0.792 298 G HN 1.356 nan 8.290 nan 0.000 0.498 299 A N -0.785 122.089 122.820 0.089 0.000 2.587 299 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 299 A C -0.489 177.133 177.584 0.063 0.000 1.087 299 A CA -0.416 51.665 52.037 0.073 0.000 0.692 299 A CB 1.680 20.740 19.000 0.100 0.000 1.291 299 A HN 1.079 nan 8.150 nan 0.000 0.407 300 T N 1.006 115.559 114.554 -0.002 0.000 2.859 300 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 300 T C -1.196 173.415 174.700 -0.148 0.000 1.005 300 T CA 0.080 62.109 62.100 -0.118 0.000 1.025 300 T CB 0.734 69.417 68.868 -0.308 0.000 0.977 300 T HN 0.503 nan 8.240 nan 0.000 0.458 301 Y N 3.075 123.137 120.300 -0.397 0.000 2.555 301 Y HA 0.426 4.976 4.550 0.000 0.000 0.326 301 Y C -1.099 174.531 175.900 -0.449 0.000 0.984 301 Y CA -1.375 56.543 58.100 -0.303 0.000 1.298 301 Y CB 0.351 38.706 38.460 -0.175 0.000 1.094 301 Y HN 0.607 nan 8.280 nan 0.000 0.500 302 Y N 4.966 124.999 120.300 -0.446 0.000 2.497 302 Y HA -0.011 4.539 4.550 -0.000 0.000 0.334 302 Y C 0.300 175.781 175.900 -0.698 0.000 1.199 302 Y CA 0.218 58.023 58.100 -0.491 0.000 1.425 302 Y CB 0.327 38.639 38.460 -0.245 0.000 1.291 302 Y HN 0.659 nan 8.280 nan 0.000 0.562 303 F N 0.911 120.667 119.950 -0.322 0.000 2.243 303 F HA 0.012 4.539 4.527 -0.000 0.000 0.287 303 F C 0.692 176.403 175.800 -0.148 0.000 1.067 303 F CA 0.564 58.380 58.000 -0.307 0.000 1.304 303 F CB -0.458 38.418 39.000 -0.205 0.000 1.087 303 F HN 0.599 nan 8.300 nan 0.000 0.513 304 N N -1.127 117.637 118.700 0.106 0.000 3.550 304 N HA 0.168 4.908 4.740 -0.000 0.000 0.345 304 N C 0.330 175.843 175.510 0.004 0.000 1.647 304 N CA -0.376 52.693 53.050 0.032 0.000 0.737 304 N CB 0.238 38.734 38.487 0.015 0.000 2.178 304 N HN -0.081 nan 8.380 nan 0.000 0.638 305 K N -0.719 119.659 120.400 -0.036 0.000 2.148 305 K HA 0.058 4.378 4.320 -0.000 0.000 0.204 305 K C 0.459 177.032 176.600 -0.044 0.000 1.050 305 K CA 1.624 57.878 56.287 -0.055 0.000 0.942 305 K CB -0.381 32.079 32.500 -0.067 0.000 0.724 305 K HN 0.360 nan 8.250 nan 0.000 0.446 306 N N -0.425 118.232 118.700 -0.071 0.000 2.395 306 N HA 0.064 4.804 4.740 -0.000 0.000 0.175 306 N C 0.377 175.733 175.510 -0.256 0.000 1.029 306 N CA 0.414 53.369 53.050 -0.159 0.000 0.897 306 N CB 0.197 38.576 38.487 -0.180 0.000 0.991 306 N HN 0.149 nan 8.380 nan 0.000 0.441 307 M N -0.480 119.037 119.600 -0.139 0.000 2.799 307 M HA 0.556 5.036 4.480 -0.000 0.000 0.274 307 M C -0.814 175.379 176.300 -0.178 0.000 1.137 307 M CA -0.434 54.792 55.300 -0.124 0.000 0.897 307 M CB 1.536 34.199 32.600 0.105 0.000 1.567 307 M HN 0.110 nan 8.290 nan 0.000 0.536 308 S N -1.165 114.329 115.700 -0.342 0.000 2.630 308 S HA 0.518 4.988 4.470 -0.000 0.000 0.274 308 S C -1.053 173.182 174.600 -0.609 0.000 0.915 308 S CA -0.433 57.363 58.200 -0.674 0.000 1.079 308 S CB -0.797 62.121 63.200 -0.470 0.000 1.360 308 S HN 1.575 nan 8.310 nan 0.000 0.455 309 T N -1.308 112.877 114.554 -0.615 0.000 2.733 309 T HA 0.785 5.135 4.350 -0.000 0.000 0.312 309 T C -1.663 172.876 174.700 -0.268 0.000 1.590 309 T CA -0.246 61.558 62.100 -0.494 0.000 1.005 309 T CB 1.044 69.695 68.868 -0.363 0.000 1.528 309 T HN 2.420 nan 8.240 nan 0.000 0.496 310 Y N -1.766 118.467 120.300 -0.112 0.000 2.620 310 Y HA 0.751 5.301 4.550 -0.000 0.000 0.331 310 Y C -2.057 173.825 175.900 -0.030 0.000 1.173 310 Y CA -1.808 56.242 58.100 -0.083 0.000 1.076 310 Y CB 0.334 38.716 38.460 -0.131 0.000 1.336 310 Y HN 0.703 nan 8.280 nan 0.000 0.459 311 V N 1.821 121.932 119.914 0.329 0.000 2.735 311 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 311 V C -1.340 174.852 176.094 0.163 0.000 1.061 311 V CA -0.493 61.961 62.300 0.257 0.000 0.913 311 V CB 1.870 33.792 31.823 0.164 0.000 1.005 311 V HN 0.817 nan 8.190 nan 0.000 0.428 312 D N 1.391 121.889 120.400 0.164 0.000 2.879 312 D HA 0.542 5.182 4.640 -0.000 0.000 0.236 312 D C -2.005 174.557 176.300 0.435 0.000 1.171 312 D CA -0.209 53.901 54.000 0.184 0.000 0.868 312 D CB 2.191 42.946 40.800 -0.076 0.000 1.598 312 D HN 0.476 nan 8.370 nan 0.000 0.497 313 Y N 4.058 124.483 120.300 0.208 0.000 2.421 313 Y HA 0.527 5.076 4.550 -0.000 0.000 0.339 313 Y C -1.826 174.094 175.900 0.034 0.000 0.996 313 Y CA -1.350 56.832 58.100 0.137 0.000 1.046 313 Y CB 0.923 39.444 38.460 0.101 0.000 1.226 313 Y HN 0.267 nan 8.280 nan 0.000 0.445 314 I N 8.021 128.531 120.570 -0.099 0.000 2.330 314 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 314 I C -0.346 175.437 176.117 -0.556 0.000 1.001 314 I CA -0.887 60.115 61.300 -0.496 0.000 1.193 314 I CB 0.931 38.476 38.000 -0.758 0.000 1.345 314 I HN 0.567 nan 8.210 nan 0.000 0.461 315 I N 6.541 126.801 120.570 -0.517 0.000 2.287 315 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 315 I C 0.460 176.506 176.117 -0.117 0.000 1.069 315 I CA -0.449 60.623 61.300 -0.380 0.000 1.237 315 I CB 0.354 38.139 38.000 -0.359 0.000 1.418 315 I HN 0.418 nan 8.210 nan 0.000 0.481 316 N N 5.621 124.259 118.700 -0.102 0.000 2.406 316 N HA 0.063 4.803 4.740 -0.000 0.000 0.251 316 N C 0.766 176.283 175.510 0.012 0.000 1.069 316 N CA -0.117 52.904 53.050 -0.048 0.000 0.947 316 N CB 1.031 39.481 38.487 -0.063 0.000 1.111 316 N HN 0.373 nan 8.380 nan 0.000 0.497 317 Q N 2.261 122.100 119.800 0.065 0.000 2.515 317 Q HA 0.128 4.468 4.340 -0.000 0.000 0.212 317 Q C 0.367 176.395 176.000 0.047 0.000 0.970 317 Q CA 0.387 56.230 55.803 0.067 0.000 0.941 317 Q CB 0.017 28.839 28.738 0.140 0.000 0.998 317 Q HN 0.614 nan 8.270 nan 0.000 0.518 318 I N 1.124 121.718 120.570 0.041 0.000 3.021 318 I HA 0.168 4.338 4.170 -0.000 0.000 0.303 318 I C 0.759 176.900 176.117 0.040 0.000 1.044 318 I CA -0.345 60.981 61.300 0.043 0.000 1.266 318 I CB 0.487 38.519 38.000 0.053 0.000 1.447 318 I HN 0.084 nan 8.210 nan 0.000 0.593 319 D N 0.327 120.752 120.400 0.042 0.000 2.585 319 D HA 0.221 4.861 4.640 -0.000 0.000 0.254 319 D C 0.097 176.428 176.300 0.053 0.000 1.067 319 D CA -0.402 53.622 54.000 0.041 0.000 1.090 319 D CB 1.626 42.446 40.800 0.034 0.000 1.408 319 D HN 0.440 nan 8.370 nan 0.000 0.554 320 S N -0.942 114.790 115.700 0.054 0.000 2.562 320 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 320 S C 0.561 175.215 174.600 0.091 0.000 0.975 320 S CA 0.188 58.431 58.200 0.072 0.000 0.918 320 S CB -0.101 63.136 63.200 0.063 0.000 0.772 320 S HN 0.394 nan 8.310 nan 0.000 0.531 321 D N 2.178 122.615 120.400 0.062 0.000 2.328 321 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 321 D C 0.211 176.526 176.300 0.024 0.000 1.072 321 D CA 0.045 54.068 54.000 0.039 0.000 0.850 321 D CB -0.361 40.446 40.800 0.012 0.000 0.922 321 D HN 0.384 nan 8.370 nan 0.000 0.516 322 N N 2.222 120.962 118.700 0.065 0.000 2.423 322 N HA -0.094 4.646 4.740 -0.000 0.000 0.275 322 N C 1.233 176.763 175.510 0.035 0.000 1.283 322 N CA -0.014 53.069 53.050 0.054 0.000 0.932 322 N CB 0.699 39.233 38.487 0.077 0.000 1.185 322 N HN -0.198 nan 8.380 nan 0.000 0.483 323 K N 3.451 123.830 120.400 -0.035 0.000 2.137 323 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 323 K C 1.480 178.053 176.600 -0.046 0.000 1.052 323 K CA 1.541 57.766 56.287 -0.103 0.000 0.939 323 K CB -0.150 32.307 32.500 -0.072 0.000 0.724 323 K HN 0.645 nan 8.250 nan 0.000 0.465 324 L N -2.106 119.151 121.223 0.057 0.000 2.354 324 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 324 L C 1.617 178.622 176.870 0.224 0.000 1.091 324 L CA 0.773 55.682 54.840 0.114 0.000 0.828 324 L CB 0.083 42.184 42.059 0.070 0.000 0.973 324 L HN 0.485 nan 8.230 nan 0.000 0.461 325 G N -0.559 108.385 108.800 0.240 0.000 2.316 325 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.203 325 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.203 325 G C 0.381 175.351 174.900 0.117 0.000 0.999 325 G CA -0.125 45.111 45.100 0.227 0.000 0.649 325 G HN -0.041 nan 8.290 nan 0.000 0.489 326 V N 2.602 122.577 119.914 0.102 0.000 3.084 326 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 326 V C 1.818 177.961 176.094 0.080 0.000 1.236 326 V CA 1.219 63.571 62.300 0.087 0.000 1.329 326 V CB -0.598 31.280 31.823 0.091 0.000 0.795 326 V HN 1.268 nan 8.190 nan 0.000 0.435 327 G N 4.693 113.531 108.800 0.064 0.000 2.568 327 G HA2 0.195 4.155 3.960 -0.000 0.000 0.231 327 G HA3 0.195 4.155 3.960 -0.000 0.000 0.231 327 G C 0.930 175.871 174.900 0.069 0.000 1.261 327 G CA 0.140 45.274 45.100 0.057 0.000 0.855 327 G HN 1.251 nan 8.290 nan 0.000 0.576 328 S N -0.088 115.647 115.700 0.059 0.000 2.554 328 S HA 0.193 4.663 4.470 -0.000 0.000 0.226 328 S C 0.196 174.824 174.600 0.046 0.000 0.980 328 S CA -0.389 57.843 58.200 0.054 0.000 0.939 328 S CB 0.462 63.693 63.200 0.051 0.000 0.832 328 S HN 0.515 nan 8.310 nan 0.000 0.486 329 D N 2.094 122.525 120.400 0.053 0.000 2.387 329 D HA 0.397 5.037 4.640 -0.000 0.000 0.255 329 D C -0.685 175.642 176.300 0.044 0.000 1.081 329 D CA -0.245 53.786 54.000 0.051 0.000 0.994 329 D CB 0.970 41.804 40.800 0.057 0.000 1.127 329 D HN 0.118 nan 8.370 nan 0.000 0.513 330 D N -0.342 120.094 120.400 0.061 0.000 2.348 330 D HA 0.425 5.065 4.640 -0.000 0.000 0.249 330 D C -0.233 176.123 176.300 0.094 0.000 1.110 330 D CA 0.196 54.236 54.000 0.067 0.000 0.967 330 D CB 1.063 41.974 40.800 0.185 0.000 1.139 330 D HN 0.060 nan 8.370 nan 0.000 0.466 331 T N -0.156 114.440 114.554 0.070 0.000 2.903 331 T HA 0.524 4.874 4.350 -0.000 0.000 0.299 331 T C -0.710 174.091 174.700 0.168 0.000 1.093 331 T CA -0.582 61.563 62.100 0.075 0.000 1.002 331 T CB 1.876 70.688 68.868 -0.094 0.000 1.127 331 T HN 0.007 nan 8.240 nan 0.000 0.488 332 V N 1.279 121.333 119.914 0.234 0.000 2.864 332 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 332 V C -0.746 175.553 176.094 0.341 0.000 1.073 332 V CA -0.790 61.695 62.300 0.308 0.000 0.956 332 V CB 1.965 33.890 31.823 0.170 0.000 1.023 332 V HN 1.113 nan 8.190 nan 0.000 0.435 333 A N 3.601 126.617 122.820 0.326 0.000 2.357 333 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 333 A C -0.926 176.844 177.584 0.310 0.000 1.121 333 A CA -0.409 51.763 52.037 0.225 0.000 0.742 333 A CB 1.427 20.357 19.000 -0.117 0.000 1.181 333 A HN 0.599 nan 8.150 nan 0.000 0.454 334 V N 1.748 121.892 119.914 0.384 0.000 2.686 334 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 334 V C 0.825 177.050 176.094 0.219 0.000 1.057 334 V CA 0.739 63.212 62.300 0.289 0.000 1.012 334 V CB 1.856 33.858 31.823 0.299 0.000 1.006 334 V HN 1.226 nan 8.190 nan 0.000 0.477 335 G N 4.268 113.034 108.800 -0.056 0.000 2.740 335 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 335 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 335 G C -1.460 173.105 174.900 -0.559 0.000 1.439 335 G CA -0.534 44.300 45.100 -0.444 0.000 1.066 335 G HN 0.885 nan 8.290 nan 0.000 0.527 336 I N 1.470 121.854 120.570 -0.310 0.000 2.355 336 I HA 0.763 4.933 4.170 -0.000 0.000 0.288 336 I C -1.286 174.705 176.117 -0.210 0.000 0.999 336 I CA -0.890 60.257 61.300 -0.254 0.000 1.163 336 I CB 1.803 39.743 38.000 -0.100 0.000 1.316 336 I HN 0.200 nan 8.210 nan 0.000 0.454 337 V N 8.208 127.982 119.914 -0.233 0.000 2.409 337 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 337 V C -0.752 175.339 176.094 -0.006 0.000 1.020 337 V CA -0.511 61.717 62.300 -0.119 0.000 0.848 337 V CB 1.420 33.165 31.823 -0.129 0.000 0.990 337 V HN 0.739 nan 8.190 nan 0.000 0.430 338 Y N 5.233 125.502 120.300 -0.052 0.000 2.496 338 Y HA 0.792 5.342 4.550 -0.000 0.000 0.331 338 Y C -0.147 175.769 175.900 0.025 0.000 1.140 338 Y CA -0.464 57.643 58.100 0.010 0.000 1.166 338 Y CB 1.734 40.214 38.460 0.033 0.000 1.249 338 Y HN 0.716 nan 8.280 nan 0.000 0.479 339 Q N 4.590 124.634 119.800 0.406 0.000 2.574 339 Q HA 0.352 4.692 4.340 -0.000 0.000 0.265 339 Q C -2.144 174.046 176.000 0.317 0.000 0.975 339 Q CA -0.913 55.172 55.803 0.470 0.000 0.923 339 Q CB 1.590 30.403 28.738 0.124 0.000 1.518 339 Q HN 0.716 nan 8.270 nan 0.000 0.401 340 F N 0.000 120.173 119.950 0.372 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 58.173 58.000 0.289 0.000 1.383 340 F CB 0.000 39.213 39.000 0.354 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574