REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k19_1_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 0.000 177.724 177.584 0.233 0.000 1.274 1 A CA 0.000 52.191 52.037 0.257 0.000 0.836 1 A CB 0.000 19.205 19.000 0.342 0.000 0.831 2 E N 3.054 123.352 120.200 0.164 0.000 2.238 2 E HA 0.270 4.491 4.350 -0.216 0.000 0.264 2 E C 0.724 177.415 176.600 0.151 0.000 1.136 2 E CA 0.029 56.522 56.400 0.155 0.000 0.929 2 E CB 0.117 29.883 29.700 0.109 0.000 1.010 2 E HN 0.685 nan 8.360 nan 0.000 0.440 3 I N 2.412 123.093 120.570 0.185 0.000 3.883 3 I HA 0.271 4.311 4.170 -0.216 0.000 0.326 3 I C -0.371 175.876 176.117 0.216 0.000 1.283 3 I CA -0.365 61.038 61.300 0.171 0.000 1.161 3 I CB 0.140 38.242 38.000 0.169 0.000 1.012 3 I HN 0.367 nan 8.210 nan 0.000 0.421 4 Y N 1.669 122.004 120.300 0.058 0.000 2.521 4 Y HA 0.549 4.968 4.550 -0.218 0.000 0.332 4 Y C -1.684 174.241 175.900 0.041 0.000 1.121 4 Y CA -1.134 56.989 58.100 0.040 0.000 1.037 4 Y CB 1.518 39.995 38.460 0.028 0.000 1.330 4 Y HN 0.079 nan 8.280 nan 0.000 0.452 5 N N 4.787 123.173 118.700 -0.523 0.000 3.151 5 N HA 0.239 4.849 4.740 -0.216 0.000 0.219 5 N C -2.338 172.936 175.510 -0.394 0.000 1.434 5 N CA -0.419 52.455 53.050 -0.294 0.000 0.767 5 N CB 0.575 39.003 38.487 -0.098 0.000 1.564 5 N HN 0.548 nan 8.380 nan 0.000 0.612 6 K N 1.526 121.677 120.400 -0.415 0.000 2.525 6 K HA 0.352 4.543 4.320 -0.216 0.000 0.254 6 K C -0.871 175.712 176.600 -0.028 0.000 0.934 6 K CA -0.408 55.739 56.287 -0.233 0.000 0.802 6 K CB 1.460 33.769 32.500 -0.317 0.000 1.295 6 K HN 0.383 nan 8.250 nan 0.000 0.433 7 D N 1.031 121.428 120.400 -0.004 0.000 2.835 7 D HA -0.151 4.359 4.640 -0.216 0.000 0.230 7 D C 0.736 177.069 176.300 0.055 0.000 1.130 7 D CA 1.761 55.783 54.000 0.036 0.000 0.738 7 D CB -1.212 39.625 40.800 0.062 0.000 1.090 7 D HN 1.017 nan 8.370 nan 0.000 0.433 8 G N -0.099 108.728 108.800 0.044 0.000 2.168 8 G HA2 -0.372 3.458 3.960 -0.216 0.000 0.263 8 G HA3 -0.372 3.458 3.960 -0.216 0.000 0.263 8 G C 0.092 175.044 174.900 0.087 0.000 0.977 8 G CA 0.465 45.601 45.100 0.059 0.000 0.659 8 G HN 0.656 nan 8.290 nan 0.000 0.533 9 N N 0.239 119.007 118.700 0.113 0.000 2.483 9 N HA 0.536 5.146 4.740 -0.216 0.000 0.267 9 N C -0.360 175.282 175.510 0.220 0.000 0.998 9 N CA -0.671 52.478 53.050 0.165 0.000 0.918 9 N CB 0.733 39.332 38.487 0.186 0.000 1.215 9 N HN 0.584 nan 8.380 nan 0.000 0.500 10 K N 1.258 121.771 120.400 0.187 0.000 2.244 10 K HA 0.645 4.836 4.320 -0.216 0.000 0.260 10 K C -1.268 175.468 176.600 0.226 0.000 0.951 10 K CA -0.858 55.554 56.287 0.208 0.000 0.826 10 K CB 1.699 34.273 32.500 0.123 0.000 1.108 10 K HN 0.063 nan 8.250 nan 0.000 0.433 11 V N 2.606 122.684 119.914 0.275 0.000 2.384 11 V HA 0.176 4.166 4.120 -0.216 0.000 0.287 11 V C -0.937 175.295 176.094 0.230 0.000 1.020 11 V CA -0.623 61.801 62.300 0.206 0.000 0.850 11 V CB 1.403 33.276 31.823 0.085 0.000 0.987 11 V HN 0.883 nan 8.190 nan 0.000 0.436 12 D N 4.524 125.081 120.400 0.261 0.000 2.392 12 D HA 0.316 4.826 4.640 -0.216 0.000 0.228 12 D C -0.782 175.757 176.300 0.399 0.000 1.074 12 D CA -0.389 53.782 54.000 0.285 0.000 0.838 12 D CB 1.659 42.597 40.800 0.229 0.000 1.067 12 D HN 0.370 nan 8.370 nan 0.000 0.511 13 L N 6.950 128.395 121.223 0.370 0.000 2.270 13 L HA 0.337 4.547 4.340 -0.216 0.000 0.286 13 L C -1.118 176.021 176.870 0.448 0.000 1.059 13 L CA -0.511 54.567 54.840 0.397 0.000 0.839 13 L CB -0.207 42.058 42.059 0.343 0.000 1.221 13 L HN 0.329 nan 8.230 nan 0.000 0.431 14 Y N 3.129 123.500 120.300 0.118 0.000 2.654 14 Y HA 1.039 5.459 4.550 -0.218 0.000 0.328 14 Y C 0.432 176.001 175.900 -0.552 0.000 1.174 14 Y CA -0.543 57.389 58.100 -0.281 0.000 1.293 14 Y CB 1.145 39.486 38.460 -0.199 0.000 1.464 14 Y HN 0.697 nan 8.280 nan 0.000 0.559 15 G N 0.223 108.518 108.800 -0.841 0.000 2.341 15 G HA2 0.459 4.290 3.960 -0.216 0.000 0.293 15 G HA3 0.459 4.290 3.960 -0.216 0.000 0.293 15 G C -2.200 172.431 174.900 -0.449 0.000 1.298 15 G CA -0.801 43.949 45.100 -0.585 0.000 0.868 15 G HN 1.132 nan 8.290 nan 0.000 0.540 16 K N -1.903 118.437 120.400 -0.099 0.000 2.639 16 K HA 0.722 4.912 4.320 -0.216 0.000 0.279 16 K C -1.107 175.532 176.600 0.065 0.000 0.976 16 K CA -0.544 55.756 56.287 0.022 0.000 0.861 16 K CB 1.533 34.007 32.500 -0.043 0.000 1.436 16 K HN 1.853 nan 8.250 nan 0.000 0.400 17 A N 1.797 124.694 122.820 0.129 0.000 2.267 17 A HA 0.568 4.759 4.320 -0.216 0.000 0.315 17 A C -0.910 176.644 177.584 -0.051 0.000 1.297 17 A CA -0.740 51.319 52.037 0.037 0.000 0.865 17 A CB 0.955 20.014 19.000 0.099 0.000 1.165 17 A HN 0.375 nan 8.150 nan 0.000 0.513 18 V N 3.130 122.891 119.914 -0.254 0.000 2.293 18 V HA 0.486 4.476 4.120 -0.216 0.000 0.275 18 V C 0.956 176.948 176.094 -0.170 0.000 1.021 18 V CA -0.299 61.836 62.300 -0.276 0.000 0.815 18 V CB 1.212 32.665 31.823 -0.617 0.000 1.025 18 V HN 1.023 nan 8.190 nan 0.000 0.448 19 G N 4.735 113.497 108.800 -0.064 0.000 2.358 19 G HA2 0.500 4.330 3.960 -0.216 0.000 0.273 19 G HA3 0.500 4.330 3.960 -0.216 0.000 0.273 19 G C -0.999 173.901 174.900 0.001 0.000 1.215 19 G CA 0.007 45.096 45.100 -0.018 0.000 0.910 19 G HN 0.492 nan 8.290 nan 0.000 0.467 20 L N 1.950 123.203 121.223 0.050 0.000 2.434 20 L HA 0.755 4.965 4.340 -0.216 0.000 0.260 20 L C -1.071 175.873 176.870 0.124 0.000 0.983 20 L CA -1.104 53.797 54.840 0.101 0.000 0.820 20 L CB 2.465 44.630 42.059 0.176 0.000 1.361 20 L HN 0.695 nan 8.230 nan 0.000 0.410 21 H N 2.162 121.270 119.070 0.062 0.000 2.954 21 H HA 0.619 5.044 4.556 -0.218 0.000 0.361 21 H C -1.774 173.606 175.328 0.087 0.000 1.122 21 H CA -0.367 55.647 56.048 -0.057 0.000 1.217 21 H CB 1.346 30.979 29.762 -0.215 0.000 1.776 21 H HN 0.465 nan 8.280 nan 0.000 0.533 22 Y N 3.759 123.741 120.300 -0.531 0.000 2.360 22 Y HA 0.354 4.774 4.550 -0.217 0.000 0.337 22 Y C -0.861 174.824 175.900 -0.359 0.000 1.039 22 Y CA -1.115 56.850 58.100 -0.224 0.000 1.109 22 Y CB 0.811 39.214 38.460 -0.095 0.000 1.201 22 Y HN 0.499 nan 8.280 nan 0.000 0.458 23 F N 1.733 121.866 119.950 0.306 0.000 2.403 23 F HA 0.587 4.983 4.527 -0.218 0.000 0.355 23 F C 0.008 175.912 175.800 0.174 0.000 1.119 23 F CA -0.308 57.837 58.000 0.241 0.000 1.007 23 F CB 1.520 40.643 39.000 0.205 0.000 1.194 23 F HN 0.255 nan 8.300 nan 0.000 0.443 24 S N 1.720 117.595 115.700 0.291 0.000 2.579 24 S HA 0.459 4.799 4.470 -0.216 0.000 0.272 24 S C -0.984 173.717 174.600 0.167 0.000 1.141 24 S CA -1.375 56.947 58.200 0.203 0.000 0.843 24 S CB 2.175 65.464 63.200 0.148 0.000 1.122 24 S HN 0.549 nan 8.310 nan 0.000 0.468 25 K N 0.701 121.181 120.400 0.133 0.000 2.258 25 K HA 0.643 4.833 4.320 -0.216 0.000 0.264 25 K C 0.800 177.451 176.600 0.086 0.000 1.007 25 K CA -0.050 56.301 56.287 0.107 0.000 0.941 25 K CB -0.144 32.410 32.500 0.090 0.000 0.966 25 K HN 0.988 nan 8.250 nan 0.000 0.480 26 G N 1.739 110.584 108.800 0.076 0.000 2.645 26 G HA2 -0.346 3.484 3.960 -0.216 0.000 0.246 26 G HA3 -0.346 3.484 3.960 -0.216 0.000 0.246 26 G C 0.353 175.287 174.900 0.057 0.000 1.322 26 G CA 0.091 45.227 45.100 0.060 0.000 0.898 26 G HN 0.822 nan 8.290 nan 0.000 0.573 27 N N 1.582 120.307 118.700 0.042 0.000 2.192 27 N HA -0.086 4.525 4.740 -0.216 0.000 0.188 27 N C 2.066 177.595 175.510 0.032 0.000 1.013 27 N CA 2.781 55.850 53.050 0.032 0.000 0.863 27 N CB -0.226 38.272 38.487 0.019 0.000 0.990 27 N HN 2.298 nan 8.380 nan 0.000 0.430 28 G N 0.867 109.692 108.800 0.041 0.000 2.176 28 G HA2 -0.309 3.522 3.960 -0.216 0.000 0.232 28 G HA3 -0.309 3.522 3.960 -0.216 0.000 0.232 28 G C 0.617 175.530 174.900 0.021 0.000 0.986 28 G CA 0.442 45.568 45.100 0.043 0.000 0.643 28 G HN 0.490 nan 8.290 nan 0.000 0.522 29 E N 0.268 120.475 120.200 0.012 0.000 2.268 29 E HA -0.040 4.180 4.350 -0.216 0.000 0.195 29 E C 1.790 178.385 176.600 -0.007 0.000 0.995 29 E CA 1.046 57.443 56.400 -0.005 0.000 0.836 29 E CB -0.201 29.497 29.700 -0.005 0.000 0.763 29 E HN 0.603 nan 8.360 nan 0.000 0.491 30 N N 0.413 119.119 118.700 0.010 0.000 2.236 30 N HA -0.021 4.590 4.740 -0.216 0.000 0.196 30 N C 0.091 175.614 175.510 0.022 0.000 1.114 30 N CA 0.145 53.203 53.050 0.013 0.000 0.859 30 N CB 0.479 38.983 38.487 0.029 0.000 0.982 30 N HN 0.074 nan 8.380 nan 0.000 0.493 31 S N -0.801 114.914 115.700 0.025 0.000 2.686 31 S HA 0.044 4.384 4.470 -0.216 0.000 0.270 31 S C 1.029 175.642 174.600 0.023 0.000 1.194 31 S CA -0.657 57.567 58.200 0.041 0.000 0.990 31 S CB 0.497 63.732 63.200 0.059 0.000 1.029 31 S HN 0.272 nan 8.310 nan 0.000 0.560 32 Y N 0.743 120.975 120.300 -0.113 0.000 2.184 32 Y HA 0.230 4.649 4.550 -0.217 0.000 0.290 32 Y C 2.010 177.791 175.900 -0.199 0.000 1.129 32 Y CA 1.813 59.801 58.100 -0.186 0.000 1.144 32 Y CB -0.799 37.467 38.460 -0.322 0.000 0.995 32 Y HN 0.733 nan 8.280 nan 0.000 0.513 33 G N -1.031 107.593 108.800 -0.293 0.000 3.079 33 G HA2 0.450 4.281 3.960 -0.216 0.000 0.233 33 G HA3 0.450 4.281 3.960 -0.216 0.000 0.233 33 G C 0.437 175.427 174.900 0.150 0.000 1.062 33 G CA 0.315 45.268 45.100 -0.245 0.000 0.809 33 G HN 0.908 nan 8.290 nan 0.000 0.535 34 G N -0.143 108.716 108.800 0.098 0.000 2.526 34 G HA2 -0.078 3.753 3.960 -0.216 0.000 0.250 34 G HA3 -0.078 3.753 3.960 -0.216 0.000 0.250 34 G C -1.074 173.928 174.900 0.171 0.000 1.289 34 G CA -0.156 45.012 45.100 0.113 0.000 0.947 34 G HN 0.753 nan 8.290 nan 0.000 0.517 35 N N 0.203 118.945 118.700 0.070 0.000 2.455 35 N HA 0.611 5.221 4.740 -0.216 0.000 0.285 35 N C -0.069 175.354 175.510 -0.146 0.000 1.080 35 N CA 0.878 53.938 53.050 0.016 0.000 0.932 35 N CB 1.647 40.164 38.487 0.049 0.000 1.610 35 N HN 2.558 nan 8.380 nan 0.000 0.493 36 G N 2.025 110.583 108.800 -0.403 0.000 2.353 36 G HA2 -0.116 3.714 3.960 -0.216 0.000 0.615 36 G HA3 -0.116 3.714 3.960 -0.216 0.000 0.615 36 G C -1.326 173.064 174.900 -0.850 0.000 1.280 36 G CA -0.801 43.936 45.100 -0.605 0.000 1.000 36 G HN 0.641 nan 8.290 nan 0.000 0.516 37 D N -0.036 120.071 120.400 -0.489 0.000 2.533 37 D HA 0.341 4.851 4.640 -0.216 0.000 0.236 37 D C 1.258 177.390 176.300 -0.279 0.000 1.137 37 D CA 0.408 54.258 54.000 -0.251 0.000 0.867 37 D CB 0.344 41.114 40.800 -0.049 0.000 1.170 37 D HN 0.330 nan 8.370 nan 0.000 0.474 38 M N 2.440 121.901 119.600 -0.232 0.000 2.625 38 M HA 0.074 4.424 4.480 -0.216 0.000 0.396 38 M C -0.134 176.177 176.300 0.018 0.000 1.174 38 M CA -0.309 54.850 55.300 -0.236 0.000 0.898 38 M CB -0.234 32.032 32.600 -0.558 0.000 1.450 38 M HN 0.208 nan 8.290 nan 0.000 0.522 39 T N 2.544 117.124 114.554 0.044 0.000 2.946 39 T HA 0.229 4.449 4.350 -0.216 0.000 0.311 39 T C -0.416 174.401 174.700 0.195 0.000 1.063 39 T CA 0.686 62.841 62.100 0.093 0.000 1.139 39 T CB 0.096 68.989 68.868 0.041 0.000 0.994 39 T HN 0.432 nan 8.240 nan 0.000 0.547 40 Y N -0.796 119.519 120.300 0.025 0.000 2.713 40 Y HA 0.716 5.144 4.550 -0.202 0.000 0.335 40 Y C -1.150 174.800 175.900 0.083 0.000 1.222 40 Y CA -1.785 56.343 58.100 0.047 0.000 1.061 40 Y CB 0.690 39.160 38.460 0.015 0.000 1.314 40 Y HN 0.783 nan 8.280 nan 0.000 0.453 41 A N 1.996 124.923 122.820 0.178 0.000 2.479 41 A HA 0.969 5.160 4.320 -0.216 0.000 0.296 41 A C -1.282 176.468 177.584 0.277 0.000 1.121 41 A CA -1.199 50.903 52.037 0.108 0.000 0.743 41 A CB 1.915 20.996 19.000 0.134 0.000 1.323 41 A HN 0.668 nan 8.150 nan 0.000 0.415 42 R N -0.471 120.135 120.500 0.177 0.000 2.807 42 R HA 0.795 5.005 4.340 -0.216 0.000 0.276 42 R C -1.883 174.467 176.300 0.082 0.000 0.979 42 R CA -0.708 55.476 56.100 0.140 0.000 0.928 42 R CB 1.708 32.048 30.300 0.066 0.000 1.191 42 R HN 0.671 nan 8.270 nan 0.000 0.471 43 L N -0.644 120.575 121.223 -0.007 0.000 2.466 43 L HA 0.813 5.023 4.340 -0.216 0.000 0.258 43 L C -0.742 175.837 176.870 -0.485 0.000 0.973 43 L CA -0.043 54.734 54.840 -0.105 0.000 0.826 43 L CB 2.484 44.682 42.059 0.232 0.000 1.372 43 L HN 0.799 nan 8.230 nan 0.000 0.409 44 G N 1.802 110.244 108.800 -0.596 0.000 2.349 44 G HA2 0.554 4.385 3.960 -0.216 0.000 0.294 44 G HA3 0.554 4.385 3.960 -0.216 0.000 0.294 44 G C -2.151 172.561 174.900 -0.315 0.000 1.380 44 G CA -0.113 44.572 45.100 -0.691 0.000 0.811 44 G HN 1.063 nan 8.290 nan 0.000 0.519 45 F N -0.803 119.215 119.950 0.113 0.000 2.588 45 F HA 0.789 5.184 4.527 -0.220 0.000 0.314 45 F C -0.826 175.180 175.800 0.342 0.000 1.134 45 F CA -1.710 56.464 58.000 0.290 0.000 0.961 45 F CB 1.579 40.717 39.000 0.230 0.000 1.239 45 F HN 0.382 nan 8.300 nan 0.000 0.448 46 K N 2.955 123.692 120.400 0.562 0.000 2.263 46 K HA 0.654 4.844 4.320 -0.216 0.000 0.272 46 K C -0.081 176.748 176.600 0.383 0.000 1.033 46 K CA -0.772 55.731 56.287 0.360 0.000 0.884 46 K CB 1.898 34.504 32.500 0.176 0.000 1.107 46 K HN 0.990 nan 8.250 nan 0.000 0.460 47 G N 2.247 111.285 108.800 0.396 0.000 2.372 47 G HA2 0.327 4.157 3.960 -0.216 0.000 0.323 47 G HA3 0.327 4.157 3.960 -0.216 0.000 0.323 47 G C -1.198 173.858 174.900 0.260 0.000 1.152 47 G CA -0.311 44.961 45.100 0.286 0.000 0.906 47 G HN 0.622 nan 8.290 nan 0.000 0.460 48 E N 0.809 121.135 120.200 0.210 0.000 2.274 48 E HA 0.492 4.712 4.350 -0.216 0.000 0.269 48 E C -1.420 175.281 176.600 0.169 0.000 0.891 48 E CA -0.611 55.914 56.400 0.208 0.000 0.784 48 E CB 2.143 31.943 29.700 0.167 0.000 1.225 48 E HN 0.392 nan 8.360 nan 0.000 0.412 49 T N 3.311 117.966 114.554 0.168 0.000 2.848 49 T HA 0.266 4.486 4.350 -0.216 0.000 0.285 49 T C -1.032 173.745 174.700 0.130 0.000 0.995 49 T CA -0.544 61.637 62.100 0.134 0.000 0.970 49 T CB 1.290 70.226 68.868 0.114 0.000 0.976 49 T HN 0.452 nan 8.240 nan 0.000 0.441 50 Q N 5.003 124.867 119.800 0.108 0.000 2.389 50 Q HA 0.314 4.524 4.340 -0.216 0.000 0.244 50 Q C 1.109 177.162 176.000 0.090 0.000 1.056 50 Q CA -0.289 55.575 55.803 0.102 0.000 0.908 50 Q CB 0.972 29.762 28.738 0.086 0.000 1.273 50 Q HN 0.734 nan 8.270 nan 0.000 0.471 51 I N 1.453 122.080 120.570 0.094 0.000 2.493 51 I HA -0.261 3.779 4.170 -0.216 0.000 0.254 51 I C 0.687 176.846 176.117 0.070 0.000 1.160 51 I CA 1.031 62.375 61.300 0.074 0.000 1.445 51 I CB -0.285 37.754 38.000 0.065 0.000 1.086 51 I HN 0.686 nan 8.210 nan 0.000 0.433 52 N N -2.821 115.930 118.700 0.086 0.000 3.505 52 N HA 0.058 4.668 4.740 -0.216 0.000 0.349 52 N C 0.244 175.813 175.510 0.097 0.000 1.491 52 N CA -0.135 52.965 53.050 0.084 0.000 0.859 52 N CB 0.218 38.754 38.487 0.082 0.000 2.068 52 N HN -0.320 nan 8.380 nan 0.000 0.500 53 S N -0.893 114.864 115.700 0.096 0.000 2.382 53 S HA -0.048 4.292 4.470 -0.216 0.000 0.228 53 S C 0.199 174.864 174.600 0.109 0.000 1.027 53 S CA 1.547 59.800 58.200 0.089 0.000 0.991 53 S CB -0.509 62.736 63.200 0.075 0.000 0.823 53 S HN 0.570 nan 8.310 nan 0.000 0.469 54 D N -0.360 120.139 120.400 0.165 0.000 2.423 54 D HA 0.196 4.706 4.640 -0.216 0.000 0.212 54 D C -0.049 176.444 176.300 0.322 0.000 1.060 54 D CA 0.050 54.174 54.000 0.207 0.000 0.872 54 D CB 0.116 41.059 40.800 0.238 0.000 1.012 54 D HN 0.205 nan 8.370 nan 0.000 0.503 55 L N 1.281 122.676 121.223 0.286 0.000 2.275 55 L HA 0.338 4.548 4.340 -0.216 0.000 0.288 55 L C -0.531 176.451 176.870 0.187 0.000 1.046 55 L CA 0.211 55.199 54.840 0.247 0.000 0.805 55 L CB 1.737 43.868 42.059 0.121 0.000 1.193 55 L HN -0.293 nan 8.230 nan 0.000 0.426 56 T N 3.786 118.469 114.554 0.215 0.000 2.841 56 T HA 0.676 4.897 4.350 -0.216 0.000 0.285 56 T C -0.053 174.815 174.700 0.279 0.000 0.991 56 T CA -0.535 61.697 62.100 0.221 0.000 0.966 56 T CB 1.426 70.423 68.868 0.215 0.000 0.962 56 T HN 0.760 nan 8.240 nan 0.000 0.438 57 G N 2.339 111.275 108.800 0.227 0.000 2.371 57 G HA2 0.685 4.515 3.960 -0.216 0.000 0.326 57 G HA3 0.685 4.515 3.960 -0.216 0.000 0.326 57 G C -1.329 173.740 174.900 0.281 0.000 1.127 57 G CA -0.659 44.552 45.100 0.186 0.000 0.885 57 G HN 0.722 nan 8.290 nan 0.000 0.477 58 Y N -0.740 119.649 120.300 0.147 0.000 2.597 58 Y HA 0.823 5.243 4.550 -0.217 0.000 0.340 58 Y C -0.016 175.982 175.900 0.163 0.000 1.097 58 Y CA -1.395 56.797 58.100 0.154 0.000 1.037 58 Y CB 1.497 40.053 38.460 0.161 0.000 1.305 58 Y HN 0.860 nan 8.280 nan 0.000 0.463 59 G N 0.911 109.870 108.800 0.266 0.000 2.690 59 G HA2 0.558 4.388 3.960 -0.216 0.000 0.293 59 G HA3 0.558 4.388 3.960 -0.216 0.000 0.293 59 G C -2.426 172.536 174.900 0.105 0.000 1.399 59 G CA -0.984 44.202 45.100 0.143 0.000 0.890 59 G HN 0.855 nan 8.290 nan 0.000 0.485 60 Q N -0.547 119.088 119.800 -0.276 0.000 2.391 60 Q HA 0.551 4.761 4.340 -0.216 0.000 0.279 60 Q C -2.357 173.307 176.000 -0.561 0.000 1.028 60 Q CA -0.946 54.588 55.803 -0.448 0.000 0.836 60 Q CB 2.968 31.395 28.738 -0.519 0.000 1.414 60 Q HN 0.673 nan 8.270 nan 0.000 0.397 61 W N 3.135 123.876 121.300 -0.932 0.000 3.259 61 W HA 0.516 5.045 4.660 -0.219 0.000 0.331 61 W C -1.972 174.283 176.519 -0.441 0.000 1.144 61 W CA -0.256 56.678 57.345 -0.684 0.000 1.227 61 W CB 1.522 30.498 29.460 -0.805 0.000 1.371 61 W HN 0.661 nan 8.180 nan 0.000 0.491 62 E N 5.530 125.130 120.200 -0.999 0.000 2.274 62 E HA 0.268 4.488 4.350 -0.216 0.000 0.269 62 E C -2.194 173.841 176.600 -0.941 0.000 0.891 62 E CA -0.723 55.149 56.400 -0.879 0.000 0.784 62 E CB 1.742 31.256 29.700 -0.311 0.000 1.225 62 E HN 0.514 nan 8.360 nan 0.000 0.412 63 Y N 3.209 122.834 120.300 -1.124 0.000 2.549 63 Y HA 0.476 4.894 4.550 -0.219 0.000 0.339 63 Y C -0.871 174.714 175.900 -0.524 0.000 1.053 63 Y CA -0.837 56.771 58.100 -0.821 0.000 1.105 63 Y CB 1.789 39.738 38.460 -0.851 0.000 1.258 63 Y HN 0.597 nan 8.280 nan 0.000 0.478 64 N N 2.993 121.178 118.700 -0.858 0.000 2.531 64 N HA 0.328 4.939 4.740 -0.216 0.000 0.268 64 N C -2.210 173.048 175.510 -0.420 0.000 1.023 64 N CA -0.338 52.446 53.050 -0.444 0.000 0.896 64 N CB 0.351 38.599 38.487 -0.399 0.000 1.233 64 N HN 0.370 nan 8.380 nan 0.000 0.512 65 F N 1.886 121.913 119.950 0.129 0.000 2.391 65 F HA 0.361 4.764 4.527 -0.207 0.000 0.359 65 F C 0.765 176.644 175.800 0.132 0.000 1.122 65 F CA -0.674 57.431 58.000 0.174 0.000 1.120 65 F CB 1.125 40.245 39.000 0.199 0.000 1.142 65 F HN 0.222 nan 8.300 nan 0.000 0.483 66 Q N 1.747 121.677 119.800 0.218 0.000 2.340 66 Q HA 0.266 4.477 4.340 -0.216 0.000 0.249 66 Q C 0.928 177.027 176.000 0.165 0.000 0.957 66 Q CA 0.150 56.047 55.803 0.158 0.000 0.882 66 Q CB 1.542 30.312 28.738 0.054 0.000 1.235 66 Q HN 0.952 nan 8.270 nan 0.000 0.439 67 G N 1.357 110.238 108.800 0.135 0.000 3.228 67 G HA2 -0.072 3.758 3.960 -0.216 0.000 0.245 67 G HA3 -0.072 3.758 3.960 -0.216 0.000 0.245 67 G C 0.488 175.419 174.900 0.053 0.000 1.051 67 G CA -0.197 44.959 45.100 0.092 0.000 0.809 67 G HN 0.593 nan 8.290 nan 0.000 0.531 68 N N 0.259 118.981 118.700 0.037 0.000 2.235 68 N HA 0.090 4.700 4.740 -0.216 0.000 0.209 68 N C -0.176 175.333 175.510 -0.001 0.000 1.122 68 N CA -0.505 52.547 53.050 0.004 0.000 0.845 68 N CB -0.039 38.427 38.487 -0.035 0.000 1.004 68 N HN -0.031 nan 8.380 nan 0.000 0.499 69 N N 0.394 119.103 118.700 0.015 0.000 2.476 69 N HA 0.192 4.802 4.740 -0.216 0.000 0.275 69 N C 0.255 175.775 175.510 0.017 0.000 1.190 69 N CA -0.385 52.673 53.050 0.012 0.000 0.977 69 N CB 1.449 39.949 38.487 0.022 0.000 1.200 69 N HN 0.316 nan 8.380 nan 0.000 0.515 70 S N -0.450 115.257 115.700 0.012 0.000 2.652 70 S HA 0.211 4.551 4.470 -0.216 0.000 0.267 70 S C 0.488 175.099 174.600 0.018 0.000 1.201 70 S CA -0.342 57.865 58.200 0.013 0.000 0.996 70 S CB 0.595 63.800 63.200 0.008 0.000 1.054 70 S HN 0.524 nan 8.310 nan 0.000 0.561 71 E N -0.100 120.109 120.200 0.016 0.000 2.444 71 E HA 0.221 4.442 4.350 -0.216 0.000 0.191 71 E C 1.031 177.641 176.600 0.015 0.000 1.041 71 E CA -0.064 56.347 56.400 0.018 0.000 0.883 71 E CB 0.165 29.873 29.700 0.013 0.000 1.024 71 E HN 0.697 nan 8.360 nan 0.000 0.470 72 G N 1.031 109.839 108.800 0.013 0.000 3.137 72 G HA2 0.242 4.072 3.960 -0.216 0.000 0.163 72 G HA3 0.242 4.072 3.960 -0.216 0.000 0.163 72 G C 1.138 176.045 174.900 0.012 0.000 1.602 72 G CA 0.303 45.409 45.100 0.010 0.000 1.067 72 G HN 0.170 nan 8.290 nan 0.000 0.568 73 A N 0.365 123.190 122.820 0.008 0.000 1.930 73 A HA -0.003 4.187 4.320 -0.216 0.000 0.217 73 A C 1.741 179.330 177.584 0.009 0.000 1.175 73 A CA 2.222 54.263 52.037 0.007 0.000 0.627 73 A CB -0.475 18.527 19.000 0.003 0.000 0.815 73 A HN 0.543 nan 8.150 nan 0.000 0.443 74 D N -0.206 120.198 120.400 0.007 0.000 2.370 74 D HA 0.349 4.859 4.640 -0.216 0.000 0.230 74 D C 1.258 177.567 176.300 0.015 0.000 1.143 74 D CA 0.615 54.618 54.000 0.006 0.000 0.834 74 D CB -0.278 40.521 40.800 -0.002 0.000 0.944 74 D HN 0.302 nan 8.370 nan 0.000 0.504 75 A N 0.541 123.376 122.820 0.025 0.000 2.032 75 A HA -0.230 3.960 4.320 -0.216 0.000 0.221 75 A C 2.087 179.705 177.584 0.057 0.000 1.165 75 A CA 1.219 53.281 52.037 0.042 0.000 0.645 75 A CB -0.211 18.817 19.000 0.046 0.000 0.807 75 A HN 0.128 nan 8.150 nan 0.000 0.453 76 Q N -0.468 119.360 119.800 0.045 0.000 2.402 76 Q HA 0.034 4.244 4.340 -0.216 0.000 0.206 76 Q C 0.194 176.206 176.000 0.021 0.000 0.919 76 Q CA 0.410 56.244 55.803 0.051 0.000 0.923 76 Q CB -0.642 28.122 28.738 0.045 0.000 1.048 76 Q HN 0.519 nan 8.270 nan 0.000 0.515 77 T N 1.296 115.852 114.554 0.003 0.000 2.704 77 T HA 0.197 4.417 4.350 -0.216 0.000 0.271 77 T C 1.139 175.816 174.700 -0.040 0.000 1.000 77 T CA 1.214 63.300 62.100 -0.023 0.000 1.216 77 T CB -0.020 68.832 68.868 -0.027 0.000 0.961 77 T HN 0.587 nan 8.240 nan 0.000 0.515 78 G N 4.073 112.830 108.800 -0.071 0.000 2.259 78 G HA2 -0.233 3.597 3.960 -0.216 0.000 0.217 78 G HA3 -0.233 3.597 3.960 -0.216 0.000 0.217 78 G C 0.170 174.973 174.900 -0.161 0.000 1.001 78 G CA -0.650 44.384 45.100 -0.111 0.000 0.627 78 G HN 0.624 nan 8.290 nan 0.000 0.501 79 N N 2.002 120.623 118.700 -0.132 0.000 2.479 79 N HA 0.527 5.137 4.740 -0.216 0.000 0.257 79 N C 0.266 175.541 175.510 -0.390 0.000 1.232 79 N CA 0.990 53.890 53.050 -0.251 0.000 0.920 79 N CB 0.837 39.310 38.487 -0.024 0.000 1.105 79 N HN 0.940 nan 8.380 nan 0.000 0.444 80 K N -1.679 118.211 120.400 -0.850 0.000 2.703 80 K HA 0.242 4.432 4.320 -0.216 0.000 0.285 80 K C -1.582 174.409 176.600 -1.014 0.000 1.014 80 K CA -0.813 55.063 56.287 -0.685 0.000 0.858 80 K CB 0.163 32.425 32.500 -0.397 0.000 1.467 80 K HN 0.226 nan 8.250 nan 0.000 0.383 81 T N 2.242 116.525 114.554 -0.450 0.000 2.749 81 T HA 0.232 4.452 4.350 -0.216 0.000 0.295 81 T C 0.938 175.465 174.700 -0.288 0.000 0.936 81 T CA -0.417 61.531 62.100 -0.254 0.000 1.060 81 T CB 0.922 69.869 68.868 0.131 0.000 0.904 81 T HN 0.492 nan 8.240 nan 0.000 0.500 82 R N 2.144 122.431 120.500 -0.355 0.000 2.090 82 R HA 0.302 4.512 4.340 -0.216 0.000 0.219 82 R C 0.186 176.353 176.300 -0.221 0.000 1.100 82 R CA 0.667 56.590 56.100 -0.295 0.000 0.991 82 R CB 0.152 30.277 30.300 -0.291 0.000 0.893 82 R HN 0.446 nan 8.270 nan 0.000 0.443 83 L N -0.745 120.361 121.223 -0.194 0.000 2.388 83 L HA 0.701 4.911 4.340 -0.216 0.000 0.264 83 L C -1.313 175.531 176.870 -0.045 0.000 0.998 83 L CA -1.060 53.745 54.840 -0.059 0.000 0.817 83 L CB 2.464 44.534 42.059 0.017 0.000 1.338 83 L HN -0.015 nan 8.230 nan 0.000 0.414 84 A N 3.135 125.994 122.820 0.065 0.000 2.475 84 A HA 0.655 4.845 4.320 -0.216 0.000 0.300 84 A C -1.259 176.395 177.584 0.115 0.000 1.089 84 A CA -0.398 51.672 52.037 0.054 0.000 0.948 84 A CB 0.242 19.345 19.000 0.171 0.000 1.508 84 A HN 0.627 nan 8.150 nan 0.000 0.385 85 F N -0.458 119.518 119.950 0.044 0.000 2.741 85 F HA 0.963 5.361 4.527 -0.215 0.000 0.313 85 F C -0.349 175.477 175.800 0.044 0.000 1.153 85 F CA -0.780 57.231 58.000 0.017 0.000 0.931 85 F CB 1.014 40.002 39.000 -0.019 0.000 1.335 85 F HN 1.144 nan 8.300 nan 0.000 0.460 86 A N 0.227 123.211 122.820 0.273 0.000 2.539 86 A HA 1.004 5.195 4.320 -0.216 0.000 0.296 86 A C -0.662 176.868 177.584 -0.089 0.000 1.073 86 A CA -0.311 51.760 52.037 0.056 0.000 0.700 86 A CB 1.431 20.453 19.000 0.037 0.000 1.296 86 A HN 2.122 nan 8.150 nan 0.000 0.405 87 G N -0.769 107.689 108.800 -0.569 0.000 2.548 87 G HA2 0.606 4.436 3.960 -0.216 0.000 0.301 87 G HA3 0.606 4.436 3.960 -0.216 0.000 0.301 87 G C -2.040 172.515 174.900 -0.576 0.000 1.349 87 G CA -0.598 44.165 45.100 -0.563 0.000 0.792 87 G HN 0.924 nan 8.290 nan 0.000 0.481 88 L N 0.008 121.246 121.223 0.025 0.000 2.408 88 L HA 0.554 4.764 4.340 -0.216 0.000 0.268 88 L C -0.489 176.657 176.870 0.460 0.000 0.986 88 L CA -0.850 54.148 54.840 0.263 0.000 0.820 88 L CB 2.620 44.795 42.059 0.192 0.000 1.303 88 L HN 0.394 nan 8.230 nan 0.000 0.411 89 K N 2.130 122.798 120.400 0.447 0.000 2.182 89 K HA 0.542 4.732 4.320 -0.216 0.000 0.262 89 K C -1.585 175.223 176.600 0.347 0.000 0.957 89 K CA -0.760 55.724 56.287 0.328 0.000 0.842 89 K CB 2.111 34.736 32.500 0.209 0.000 1.099 89 K HN 0.300 nan 8.250 nan 0.000 0.438 90 Y N 2.336 122.724 120.300 0.147 0.000 2.327 90 Y HA 0.392 4.812 4.550 -0.217 0.000 0.325 90 Y C 0.436 176.403 175.900 0.110 0.000 0.999 90 Y CA -0.457 57.719 58.100 0.126 0.000 1.195 90 Y CB 0.532 39.072 38.460 0.133 0.000 1.132 90 Y HN 0.946 nan 8.280 nan 0.000 0.455 91 A N 3.884 126.595 122.820 -0.181 0.000 5.273 91 A HA -0.351 3.839 4.320 -0.216 0.000 0.350 91 A C 0.950 178.459 177.584 -0.125 0.000 1.652 91 A CA 2.393 54.271 52.037 -0.265 0.000 0.709 91 A CB -1.556 17.092 19.000 -0.587 0.000 1.486 91 A HN 0.728 nan 8.150 nan 0.000 0.411 92 D N -0.936 119.391 120.400 -0.122 0.000 2.501 92 D HA 0.383 4.893 4.640 -0.216 0.000 0.224 92 D C 1.325 177.693 176.300 0.112 0.000 1.202 92 D CA 0.711 54.716 54.000 0.009 0.000 0.829 92 D CB 0.367 41.202 40.800 0.058 0.000 1.023 92 D HN 0.266 nan 8.370 nan 0.000 0.499 93 V N -0.204 119.756 119.914 0.078 0.000 2.649 93 V HA 0.277 4.267 4.120 -0.216 0.000 0.248 93 V C 1.410 177.675 176.094 0.284 0.000 1.054 93 V CA 1.027 63.489 62.300 0.269 0.000 1.073 93 V CB -0.282 31.698 31.823 0.262 0.000 0.699 93 V HN 0.370 nan 8.190 nan 0.000 0.463 94 G N 0.252 109.137 108.800 0.140 0.000 2.353 94 G HA2 0.180 4.011 3.960 -0.216 0.000 0.615 94 G HA3 0.180 4.011 3.960 -0.216 0.000 0.615 94 G C -0.490 174.487 174.900 0.128 0.000 1.280 94 G CA -0.226 44.874 45.100 -0.001 0.000 1.000 94 G HN 0.915 nan 8.290 nan 0.000 0.516 95 S N -1.302 114.399 115.700 0.003 0.000 2.599 95 S HA 0.900 5.240 4.470 -0.216 0.000 0.294 95 S C -1.070 173.731 174.600 0.335 0.000 1.094 95 S CA -0.405 57.916 58.200 0.202 0.000 0.931 95 S CB 2.544 65.823 63.200 0.132 0.000 1.093 95 S HN 2.063 nan 8.310 nan 0.000 0.488 96 F N 1.472 121.577 119.950 0.258 0.000 2.588 96 F HA 0.624 5.021 4.527 -0.215 0.000 0.314 96 F C -2.117 173.805 175.800 0.202 0.000 1.134 96 F CA -0.413 57.737 58.000 0.249 0.000 0.961 96 F CB 1.598 40.757 39.000 0.265 0.000 1.239 96 F HN 0.940 nan 8.300 nan 0.000 0.448 97 D N 3.437 123.454 120.400 -0.639 0.000 2.602 97 D HA 0.421 4.932 4.640 -0.216 0.000 0.236 97 D C -2.060 173.924 176.300 -0.527 0.000 1.209 97 D CA -0.560 53.179 54.000 -0.435 0.000 0.831 97 D CB 1.999 42.753 40.800 -0.077 0.000 1.478 97 D HN 0.501 nan 8.370 nan 0.000 0.438 98 Y N -0.012 120.113 120.300 -0.291 0.000 2.524 98 Y HA 0.672 5.093 4.550 -0.216 0.000 0.347 98 Y C 0.171 176.098 175.900 0.045 0.000 1.005 98 Y CA 0.557 58.569 58.100 -0.146 0.000 1.025 98 Y CB 1.944 40.370 38.460 -0.057 0.000 1.275 98 Y HN 1.024 nan 8.280 nan 0.000 0.460 99 G N 3.707 112.028 108.800 -0.798 0.000 2.260 99 G HA2 0.004 3.834 3.960 -0.216 0.000 0.250 99 G HA3 0.004 3.834 3.960 -0.216 0.000 0.250 99 G C -1.673 173.046 174.900 -0.302 0.000 1.340 99 G CA -1.034 43.808 45.100 -0.431 0.000 1.056 99 G HN 0.745 nan 8.290 nan 0.000 0.471 100 R N 1.131 121.587 120.500 -0.073 0.000 2.205 100 R HA 0.531 4.742 4.340 -0.216 0.000 0.342 100 R C -0.474 175.844 176.300 0.031 0.000 1.058 100 R CA -0.357 55.704 56.100 -0.065 0.000 0.904 100 R CB 0.004 30.272 30.300 -0.054 0.000 1.089 100 R HN 0.555 nan 8.270 nan 0.000 0.471 101 N N 2.462 121.103 118.700 -0.098 0.000 2.902 101 N HA 0.211 4.821 4.740 -0.216 0.000 0.268 101 N C -1.485 173.935 175.510 -0.149 0.000 1.450 101 N CA -0.724 52.257 53.050 -0.116 0.000 0.819 101 N CB 0.732 38.978 38.487 -0.402 0.000 1.540 101 N HN 0.276 nan 8.380 nan 0.000 0.545 102 Y N 0.011 120.224 120.300 -0.145 0.000 2.397 102 Y HA 0.327 4.746 4.550 -0.218 0.000 0.335 102 Y C 1.569 177.448 175.900 -0.033 0.000 1.213 102 Y CA 0.285 58.312 58.100 -0.123 0.000 1.391 102 Y CB 0.488 38.870 38.460 -0.131 0.000 1.293 102 Y HN 0.447 nan 8.280 nan 0.000 0.557 103 G N 0.822 109.723 108.800 0.168 0.000 2.467 103 G HA2 0.317 4.147 3.960 -0.216 0.000 0.257 103 G HA3 0.317 4.147 3.960 -0.216 0.000 0.257 103 G C 0.897 175.971 174.900 0.289 0.000 1.227 103 G CA -0.299 44.947 45.100 0.244 0.000 0.835 103 G HN 0.755 nan 8.290 nan 0.000 0.556 104 V N 1.330 121.400 119.914 0.260 0.000 2.324 104 V HA -0.197 3.793 4.120 -0.216 0.000 0.250 104 V C 2.615 178.793 176.094 0.139 0.000 1.060 104 V CA 1.810 64.199 62.300 0.148 0.000 1.042 104 V CB -1.114 30.742 31.823 0.056 0.000 0.650 104 V HN 0.404 nan 8.190 nan 0.000 0.450 105 V N -0.596 119.417 119.914 0.166 0.000 3.241 105 V HA -0.188 3.802 4.120 -0.216 0.000 0.269 105 V C 2.243 178.423 176.094 0.144 0.000 1.151 105 V CA 1.953 64.329 62.300 0.127 0.000 1.158 105 V CB -1.358 30.546 31.823 0.135 0.000 0.764 105 V HN 0.705 nan 8.190 nan 0.000 0.508 106 Y N 1.160 121.514 120.300 0.091 0.000 2.457 106 Y HA -0.111 4.309 4.550 -0.217 0.000 0.292 106 Y C 2.148 178.055 175.900 0.011 0.000 1.125 106 Y CA 1.010 59.157 58.100 0.080 0.000 1.254 106 Y CB -0.088 38.481 38.460 0.182 0.000 1.012 106 Y HN 0.323 nan 8.280 nan 0.000 0.555 107 D N 0.258 120.668 120.400 0.016 0.000 2.172 107 D HA -0.253 4.257 4.640 -0.216 0.000 0.196 107 D C 2.100 178.247 176.300 -0.256 0.000 0.999 107 D CA 1.569 55.517 54.000 -0.087 0.000 0.856 107 D CB -0.301 40.484 40.800 -0.024 0.000 0.934 107 D HN 0.518 nan 8.370 nan 0.000 0.453 108 A N 0.406 123.071 122.820 -0.258 0.000 1.844 108 A HA 0.025 4.215 4.320 -0.216 0.000 0.212 108 A C 2.376 179.727 177.584 -0.389 0.000 1.221 108 A CA 0.317 52.118 52.037 -0.393 0.000 0.607 108 A CB -0.806 18.074 19.000 -0.200 0.000 0.878 108 A HN 0.159 nan 8.150 nan 0.000 0.451 109 L N 0.152 121.207 121.223 -0.279 0.000 2.189 109 L HA -0.194 4.016 4.340 -0.216 0.000 0.214 109 L C 2.656 179.307 176.870 -0.366 0.000 1.097 109 L CA 0.907 55.603 54.840 -0.241 0.000 0.764 109 L CB -0.849 41.140 42.059 -0.116 0.000 0.900 109 L HN 0.532 nan 8.230 nan 0.000 0.436 110 G N -0.931 107.440 108.800 -0.716 0.000 2.475 110 G HA2 -0.309 3.521 3.960 -0.216 0.000 0.220 110 G HA3 -0.309 3.521 3.960 -0.216 0.000 0.220 110 G C 1.266 176.142 174.900 -0.040 0.000 1.125 110 G CA 0.504 45.220 45.100 -0.640 0.000 0.755 110 G HN 0.236 nan 8.290 nan 0.000 0.565 111 Y N 1.767 121.982 120.300 -0.142 0.000 2.114 111 Y HA -0.171 4.249 4.550 -0.217 0.000 0.282 111 Y C 3.240 179.208 175.900 0.114 0.000 1.165 111 Y CA 1.508 59.624 58.100 0.027 0.000 1.148 111 Y CB -0.997 37.474 38.460 0.018 0.000 0.972 111 Y HN 0.355 nan 8.280 nan 0.000 0.504 112 T N -3.516 111.164 114.554 0.209 0.000 3.086 112 T HA 0.045 4.265 4.350 -0.216 0.000 0.250 112 T C 0.662 175.418 174.700 0.093 0.000 1.074 112 T CA 0.285 62.483 62.100 0.163 0.000 0.988 112 T CB -0.145 68.797 68.868 0.123 0.000 0.988 112 T HN -0.030 nan 8.240 nan 0.000 0.530 113 D N 1.299 121.732 120.400 0.055 0.000 2.767 113 D HA 0.163 4.674 4.640 -0.216 0.000 0.231 113 D C 0.766 177.073 176.300 0.011 0.000 1.105 113 D CA -0.073 53.960 54.000 0.056 0.000 1.024 113 D CB -0.173 40.687 40.800 0.101 0.000 1.123 113 D HN 0.271 nan 8.370 nan 0.000 0.470 114 M N 0.224 119.816 119.600 -0.014 0.000 2.279 114 M HA 0.133 4.483 4.480 -0.216 0.000 0.299 114 M C 0.546 176.797 176.300 -0.082 0.000 0.970 114 M CA -0.122 55.115 55.300 -0.105 0.000 1.065 114 M CB 0.132 32.597 32.600 -0.224 0.000 1.669 114 M HN 0.074 nan 8.290 nan 0.000 0.582 115 L N 1.738 122.948 121.223 -0.023 0.000 2.492 115 L HA -0.033 4.178 4.340 -0.216 0.000 0.280 115 L C -0.981 175.804 176.870 -0.142 0.000 1.240 115 L CA -0.812 54.010 54.840 -0.032 0.000 0.831 115 L CB -0.481 41.606 42.059 0.045 0.000 1.100 115 L HN -0.052 nan 8.230 nan 0.000 0.505 116 P HA -0.170 nan 4.420 nan 0.000 0.216 116 P C 0.828 177.698 177.300 -0.717 0.000 1.150 116 P CA 1.214 64.014 63.100 -0.501 0.000 0.837 116 P CB 0.382 31.824 31.700 -0.431 0.000 0.786 117 E N -2.887 117.011 120.200 -0.503 0.000 3.203 117 E HA 0.147 4.367 4.350 -0.216 0.000 0.200 117 E C 0.772 177.111 176.600 -0.435 0.000 1.089 117 E CA 0.181 56.254 56.400 -0.545 0.000 1.430 117 E CB -0.408 28.841 29.700 -0.751 0.000 1.328 117 E HN -0.088 nan 8.360 nan 0.000 0.580 118 F N 0.783 120.735 119.950 0.003 0.000 2.415 118 F HA 0.660 5.059 4.527 -0.213 0.000 0.220 118 F C 1.580 177.415 175.800 0.059 0.000 0.876 118 F CA 0.256 58.287 58.000 0.051 0.000 1.067 118 F CB -0.698 38.340 39.000 0.062 0.000 2.152 118 F HN 0.222 nan 8.300 nan 0.000 0.651 119 G N -0.962 108.061 108.800 0.371 0.000 2.796 119 G HA2 0.320 4.150 3.960 -0.216 0.000 0.226 119 G HA3 0.320 4.150 3.960 -0.216 0.000 0.226 119 G C 0.547 175.551 174.900 0.173 0.000 1.381 119 G CA -0.143 45.118 45.100 0.269 0.000 0.867 119 G HN 1.922 nan 8.290 nan 0.000 0.552 120 G N -1.142 107.725 108.800 0.111 0.000 2.305 120 G HA2 -0.160 3.670 3.960 -0.216 0.000 0.287 120 G HA3 -0.160 3.670 3.960 -0.216 0.000 0.287 120 G C 0.641 175.537 174.900 -0.007 0.000 1.036 120 G CA 1.337 46.478 45.100 0.068 0.000 0.887 120 G HN 1.328 nan 8.290 nan 0.000 0.505 121 D N -0.406 119.983 120.400 -0.018 0.000 2.178 121 D HA -0.015 4.495 4.640 -0.216 0.000 0.201 121 D C 2.598 178.654 176.300 -0.407 0.000 0.980 121 D CA 1.882 55.812 54.000 -0.116 0.000 0.842 121 D CB -0.039 40.766 40.800 0.008 0.000 0.948 121 D HN 0.626 nan 8.370 nan 0.000 0.472 122 T N -2.458 111.926 114.554 -0.283 0.000 3.188 122 T HA 0.382 4.602 4.350 -0.216 0.000 0.250 122 T C 0.888 175.453 174.700 -0.226 0.000 1.077 122 T CA -0.226 61.698 62.100 -0.293 0.000 0.967 122 T CB 0.194 69.017 68.868 -0.075 0.000 1.006 122 T HN 0.055 nan 8.240 nan 0.000 0.552 123 A N 1.249 123.934 122.820 -0.225 0.000 3.175 123 A HA 0.578 4.769 4.320 -0.216 0.000 0.289 123 A C -0.494 177.036 177.584 -0.089 0.000 1.429 123 A CA -0.914 51.122 52.037 -0.003 0.000 1.155 123 A CB -0.802 18.328 19.000 0.217 0.000 1.169 123 A HN 0.550 nan 8.150 nan 0.000 0.574 124 Y N 0.408 120.727 120.300 0.030 0.000 2.426 124 Y HA 0.237 4.658 4.550 -0.216 0.000 0.344 124 Y C 1.268 177.127 175.900 -0.068 0.000 1.256 124 Y CA 0.431 58.518 58.100 -0.021 0.000 1.451 124 Y CB 0.640 39.091 38.460 -0.015 0.000 1.342 124 Y HN 0.421 nan 8.280 nan 0.000 0.600 125 S N 1.394 117.124 115.700 0.050 0.000 2.601 125 S HA 0.058 4.398 4.470 -0.216 0.000 0.271 125 S C -0.176 174.375 174.600 -0.081 0.000 1.305 125 S CA -0.694 57.461 58.200 -0.075 0.000 1.022 125 S CB 0.321 63.445 63.200 -0.126 0.000 0.940 125 S HN 0.770 nan 8.310 nan 0.000 0.525 126 D N 0.983 121.296 120.400 -0.144 0.000 2.737 126 D HA -0.169 4.342 4.640 -0.216 0.000 0.233 126 D C -0.483 175.690 176.300 -0.213 0.000 1.155 126 D CA 0.929 54.819 54.000 -0.183 0.000 0.667 126 D CB -0.765 39.934 40.800 -0.168 0.000 1.060 126 D HN 0.587 nan 8.370 nan 0.000 0.427 127 D N -0.993 119.321 120.400 -0.143 0.000 3.018 127 D HA 0.279 4.790 4.640 -0.216 0.000 0.331 127 D C 0.772 177.060 176.300 -0.020 0.000 1.334 127 D CA -0.604 53.334 54.000 -0.103 0.000 0.900 127 D CB -0.138 40.721 40.800 0.098 0.000 1.059 127 D HN 0.003 nan 8.370 nan 0.000 0.498 128 F N -0.649 119.195 119.950 -0.177 0.000 2.306 128 F HA -0.389 4.009 4.527 -0.216 0.000 0.519 128 F C 1.111 176.650 175.800 -0.434 0.000 0.600 128 F CA 1.175 58.936 58.000 -0.399 0.000 0.893 128 F CB -1.368 37.447 39.000 -0.308 0.000 3.425 128 F HN 0.133 nan 8.300 nan 0.000 0.200 129 F N -0.044 120.047 119.950 0.235 0.000 2.721 129 F HA 0.281 4.678 4.527 -0.216 0.000 0.301 129 F C 1.657 177.533 175.800 0.126 0.000 1.096 129 F CA 0.648 58.722 58.000 0.122 0.000 1.308 129 F CB -0.053 38.983 39.000 0.060 0.000 1.086 129 F HN 0.175 nan 8.300 nan 0.000 0.587 130 V N -2.690 117.393 119.914 0.281 0.000 3.649 130 V HA 0.627 4.617 4.120 -0.216 0.000 0.275 130 V C 0.791 177.027 176.094 0.236 0.000 1.281 130 V CA 0.821 63.277 62.300 0.261 0.000 1.143 130 V CB -0.563 31.401 31.823 0.236 0.000 0.892 130 V HN 0.137 nan 8.190 nan 0.000 0.441 131 G N -0.285 108.583 108.800 0.113 0.000 2.815 131 G HA2 0.475 4.305 3.960 -0.216 0.000 0.305 131 G HA3 0.475 4.305 3.960 -0.216 0.000 0.305 131 G C -1.212 173.547 174.900 -0.234 0.000 1.277 131 G CA -1.384 43.674 45.100 -0.070 0.000 0.795 131 G HN 0.177 nan 8.290 nan 0.000 0.528 132 R N -0.148 120.078 120.500 -0.457 0.000 2.449 132 R HA 0.426 4.636 4.340 -0.216 0.000 0.296 132 R C -0.108 176.016 176.300 -0.293 0.000 1.047 132 R CA 0.011 55.802 56.100 -0.515 0.000 1.018 132 R CB 0.781 30.701 30.300 -0.633 0.000 0.962 132 R HN 0.531 nan 8.270 nan 0.000 0.428 133 V N -0.621 119.151 119.914 -0.238 0.000 3.040 133 V HA 0.782 4.772 4.120 -0.216 0.000 0.312 133 V C 0.220 176.208 176.094 -0.176 0.000 1.115 133 V CA -1.153 61.028 62.300 -0.197 0.000 0.998 133 V CB 1.981 33.688 31.823 -0.193 0.000 1.042 133 V HN 0.760 nan 8.190 nan 0.000 0.433 134 G N 0.136 108.841 108.800 -0.160 0.000 2.400 134 G HA2 0.587 4.417 3.960 -0.216 0.000 0.301 134 G HA3 0.587 4.417 3.960 -0.216 0.000 0.301 134 G C 0.772 175.583 174.900 -0.147 0.000 1.154 134 G CA -0.166 44.847 45.100 -0.145 0.000 0.852 134 G HN 2.444 nan 8.290 nan 0.000 0.511 135 G N -0.862 107.802 108.800 -0.227 0.000 2.351 135 G HA2 0.135 3.965 3.960 -0.216 0.000 0.297 135 G HA3 0.135 3.965 3.960 -0.216 0.000 0.297 135 G C 0.043 174.870 174.900 -0.121 0.000 1.054 135 G CA 0.285 45.241 45.100 -0.240 0.000 1.123 135 G HN 1.913 nan 8.290 nan 0.000 0.512 136 V N -2.084 117.686 119.914 -0.240 0.000 2.448 136 V HA 0.931 4.921 4.120 -0.216 0.000 0.295 136 V C 0.400 176.523 176.094 0.047 0.000 1.025 136 V CA -0.786 61.508 62.300 -0.010 0.000 0.859 136 V CB 1.740 33.552 31.823 -0.018 0.000 0.988 136 V HN 1.726 nan 8.190 nan 0.000 0.431 137 A N 3.548 126.560 122.820 0.321 0.000 2.276 137 A HA 0.754 4.944 4.320 -0.216 0.000 0.300 137 A C 0.367 178.081 177.584 0.216 0.000 1.235 137 A CA -0.316 51.904 52.037 0.304 0.000 0.867 137 A CB 0.284 19.593 19.000 0.515 0.000 1.137 137 A HN 0.984 nan 8.150 nan 0.000 0.527 138 T N 2.743 117.271 114.554 -0.044 0.000 2.791 138 T HA 0.415 4.635 4.350 -0.216 0.000 0.288 138 T C -0.998 173.776 174.700 0.124 0.000 0.999 138 T CA -0.071 62.056 62.100 0.046 0.000 0.952 138 T CB 0.500 69.328 68.868 -0.067 0.000 0.938 138 T HN 0.507 nan 8.240 nan 0.000 0.444 139 Y N 3.694 124.105 120.300 0.185 0.000 2.330 139 Y HA 0.642 5.063 4.550 -0.216 0.000 0.336 139 Y C -0.089 175.804 175.900 -0.011 0.000 1.036 139 Y CA -1.090 57.127 58.100 0.194 0.000 1.125 139 Y CB 0.809 39.441 38.460 0.287 0.000 1.194 139 Y HN 0.522 nan 8.280 nan 0.000 0.469 140 R N 4.642 124.634 120.500 -0.846 0.000 2.750 140 R HA 0.390 4.601 4.340 -0.216 0.000 0.281 140 R C -1.443 174.163 176.300 -1.156 0.000 0.972 140 R CA -1.119 54.469 56.100 -0.853 0.000 0.912 140 R CB 2.004 32.058 30.300 -0.410 0.000 1.187 140 R HN 0.734 nan 8.270 nan 0.000 0.464 141 N N 0.615 118.659 118.700 -1.093 0.000 2.352 141 N HA 0.223 4.833 4.740 -0.216 0.000 0.291 141 N C -1.520 173.684 175.510 -0.510 0.000 1.040 141 N CA -0.216 52.280 53.050 -0.924 0.000 0.864 141 N CB 2.159 39.835 38.487 -1.352 0.000 1.440 141 N HN 0.395 nan 8.380 nan 0.000 0.483 142 S N 2.124 117.637 115.700 -0.312 0.000 2.462 142 S HA 0.305 4.645 4.470 -0.216 0.000 0.294 142 S C -0.104 174.468 174.600 -0.046 0.000 1.144 142 S CA -0.518 57.597 58.200 -0.141 0.000 1.088 142 S CB 0.517 63.652 63.200 -0.107 0.000 1.009 142 S HN 0.698 nan 8.310 nan 0.000 0.484 143 N N 1.915 120.644 118.700 0.048 0.000 2.714 143 N HA -0.218 4.392 4.740 -0.216 0.000 0.253 143 N C -0.152 175.511 175.510 0.255 0.000 1.024 143 N CA 0.450 53.586 53.050 0.144 0.000 0.726 143 N CB -1.634 36.916 38.487 0.104 0.000 0.908 143 N HN 0.822 nan 8.380 nan 0.000 0.542 144 F N 0.164 120.181 119.950 0.111 0.000 2.584 144 F HA -0.347 4.050 4.527 -0.216 0.000 0.186 144 F C 0.118 176.092 175.800 0.290 0.000 1.051 144 F CA 1.446 59.553 58.000 0.178 0.000 0.832 144 F CB -1.418 37.737 39.000 0.258 0.000 0.688 144 F HN 0.341 nan 8.300 nan 0.000 0.842 145 F N -0.624 119.363 119.950 0.061 0.000 2.795 145 F HA -0.180 4.217 4.527 -0.216 0.000 0.297 145 F C 1.466 177.312 175.800 0.077 0.000 0.699 145 F CA 1.008 59.023 58.000 0.026 0.000 1.384 145 F CB -1.582 37.399 39.000 -0.033 0.000 1.672 145 F HN 0.842 nan 8.300 nan 0.000 0.345 146 G N -0.380 108.544 108.800 0.207 0.000 2.179 146 G HA2 -0.344 3.486 3.960 -0.216 0.000 0.260 146 G HA3 -0.344 3.486 3.960 -0.216 0.000 0.260 146 G C 0.877 175.895 174.900 0.197 0.000 0.977 146 G CA 0.362 45.560 45.100 0.162 0.000 0.641 146 G HN 0.532 nan 8.290 nan 0.000 0.533 147 L N -0.735 120.666 121.223 0.297 0.000 2.249 147 L HA 0.259 4.469 4.340 -0.216 0.000 0.207 147 L C 0.779 177.784 176.870 0.226 0.000 1.090 147 L CA 0.804 55.809 54.840 0.276 0.000 0.802 147 L CB 0.109 42.399 42.059 0.385 0.000 0.947 147 L HN 0.148 nan 8.230 nan 0.000 0.453 148 V N -0.183 119.893 119.914 0.270 0.000 2.483 148 V HA 0.268 4.258 4.120 -0.216 0.000 0.297 148 V C -0.921 175.302 176.094 0.215 0.000 1.027 148 V CA -0.979 61.450 62.300 0.214 0.000 0.855 148 V CB 1.867 33.804 31.823 0.189 0.000 0.995 148 V HN -0.030 nan 8.190 nan 0.000 0.424 149 D N 3.385 123.893 120.400 0.180 0.000 2.390 149 D HA 0.457 4.967 4.640 -0.216 0.000 0.249 149 D C 1.216 177.580 176.300 0.106 0.000 1.144 149 D CA 1.755 55.836 54.000 0.135 0.000 0.880 149 D CB 1.491 42.361 40.800 0.116 0.000 1.182 149 D HN 0.996 nan 8.370 nan 0.000 0.451 150 G N 1.997 110.800 108.800 0.006 0.000 2.179 150 G HA2 -0.274 3.556 3.960 -0.216 0.000 0.260 150 G HA3 -0.274 3.556 3.960 -0.216 0.000 0.260 150 G C 0.178 175.007 174.900 -0.119 0.000 0.977 150 G CA 0.189 45.181 45.100 -0.181 0.000 0.641 150 G HN 0.476 nan 8.290 nan 0.000 0.533 151 L N 2.000 123.322 121.223 0.167 0.000 2.264 151 L HA 0.651 4.861 4.340 -0.216 0.000 0.287 151 L C -0.545 176.484 176.870 0.265 0.000 1.039 151 L CA -1.061 53.981 54.840 0.335 0.000 0.829 151 L CB 0.592 42.901 42.059 0.416 0.000 1.211 151 L HN 0.183 nan 8.230 nan 0.000 0.427 152 N N 5.217 124.047 118.700 0.215 0.000 2.269 152 N HA 0.586 5.196 4.740 -0.216 0.000 0.304 152 N C -1.032 174.623 175.510 0.242 0.000 1.072 152 N CA -0.246 52.890 53.050 0.144 0.000 0.802 152 N CB 2.187 40.684 38.487 0.016 0.000 1.348 152 N HN 0.478 nan 8.380 nan 0.000 0.484 153 F N -0.877 119.068 119.950 -0.008 0.000 2.675 153 F HA 0.941 5.339 4.527 -0.216 0.000 0.324 153 F C -1.331 174.440 175.800 -0.049 0.000 1.106 153 F CA -1.337 56.669 58.000 0.010 0.000 0.970 153 F CB 1.325 40.369 39.000 0.073 0.000 1.385 153 F HN 0.509 nan 8.300 nan 0.000 0.489 154 A N 1.347 124.174 122.820 0.012 0.000 2.513 154 A HA 0.639 4.830 4.320 -0.216 0.000 0.296 154 A C -2.171 175.487 177.584 0.122 0.000 1.052 154 A CA -0.508 51.472 52.037 -0.095 0.000 0.714 154 A CB 1.248 20.183 19.000 -0.110 0.000 1.279 154 A HN 1.656 nan 8.150 nan 0.000 0.397 155 V N 2.032 122.064 119.914 0.197 0.000 2.581 155 V HA 0.829 4.819 4.120 -0.216 0.000 0.303 155 V C -0.479 175.692 176.094 0.127 0.000 1.041 155 V CA -0.268 62.130 62.300 0.164 0.000 0.907 155 V CB 1.619 33.580 31.823 0.231 0.000 0.994 155 V HN 1.037 nan 8.190 nan 0.000 0.442 156 Q N 4.389 124.173 119.800 -0.027 0.000 2.289 156 Q HA 0.473 4.683 4.340 -0.216 0.000 0.270 156 Q C -2.254 173.733 176.000 -0.023 0.000 1.038 156 Q CA -0.637 55.216 55.803 0.082 0.000 0.812 156 Q CB 2.331 31.157 28.738 0.147 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.518 122.973 120.300 0.258 0.000 2.331 157 Y HA 0.430 4.850 4.550 -0.217 0.000 0.338 157 Y C -0.442 175.607 175.900 0.247 0.000 0.992 157 Y CA -0.952 57.302 58.100 0.257 0.000 1.121 157 Y CB 1.462 40.056 38.460 0.223 0.000 1.184 157 Y HN 0.488 nan 8.280 nan 0.000 0.469 158 L N 4.057 125.493 121.223 0.354 0.000 2.276 158 L HA 0.666 4.877 4.340 -0.216 0.000 0.286 158 L C 0.431 177.399 176.870 0.164 0.000 1.024 158 L CA -0.207 54.744 54.840 0.186 0.000 0.826 158 L CB 0.416 42.465 42.059 -0.017 0.000 1.211 158 L HN 0.742 nan 8.230 nan 0.000 0.422 159 G N 3.654 112.551 108.800 0.162 0.000 2.554 159 G HA2 0.083 3.914 3.960 -0.216 0.000 0.238 159 G HA3 0.083 3.914 3.960 -0.216 0.000 0.238 159 G C -0.415 174.532 174.900 0.077 0.000 1.259 159 G CA -0.581 44.605 45.100 0.143 0.000 0.843 159 G HN 0.860 nan 8.290 nan 0.000 0.582 160 K N 1.064 121.507 120.400 0.072 0.000 2.447 160 K HA 0.032 4.222 4.320 -0.216 0.000 0.281 160 K C -0.594 176.016 176.600 0.016 0.000 1.031 160 K CA 0.005 56.317 56.287 0.042 0.000 1.019 160 K CB 0.204 32.732 32.500 0.046 0.000 0.918 160 K HN 0.377 nan 8.250 nan 0.000 0.476 161 N N 4.660 123.348 118.700 -0.019 0.000 2.682 161 N HA 0.093 4.703 4.740 -0.216 0.000 0.252 161 N C -1.485 173.998 175.510 -0.045 0.000 1.081 161 N CA -0.417 52.609 53.050 -0.039 0.000 0.844 161 N CB 1.570 40.011 38.487 -0.078 0.000 1.167 161 N HN 0.612 nan 8.380 nan 0.000 0.523 162 E N 2.018 122.204 120.200 -0.023 0.000 1.998 162 E HA 0.191 4.412 4.350 -0.216 0.000 0.257 162 E C 0.194 176.781 176.600 -0.022 0.000 1.038 162 E CA -0.199 56.190 56.400 -0.020 0.000 0.869 162 E CB 1.084 30.781 29.700 -0.004 0.000 1.135 162 E HN 0.251 nan 8.360 nan 0.000 0.430 163 R N 1.036 121.515 120.500 -0.035 0.000 2.519 163 R HA 0.182 4.393 4.340 -0.216 0.000 0.244 163 R C 0.685 176.969 176.300 -0.027 0.000 1.241 163 R CA -0.785 55.294 56.100 -0.035 0.000 1.120 163 R CB 0.522 30.791 30.300 -0.051 0.000 1.333 163 R HN 0.270 nan 8.270 nan 0.000 0.587 164 D N 0.392 120.775 120.400 -0.028 0.000 2.149 164 D HA -0.051 4.459 4.640 -0.216 0.000 0.201 164 D C 0.232 176.517 176.300 -0.025 0.000 0.972 164 D CA 1.379 55.365 54.000 -0.023 0.000 0.835 164 D CB 0.015 40.800 40.800 -0.025 0.000 0.966 164 D HN 0.363 nan 8.370 nan 0.000 0.476 165 T N 0.078 114.611 114.554 -0.035 0.000 2.922 165 T HA 0.430 4.650 4.350 -0.216 0.000 0.285 165 T C 1.212 175.900 174.700 -0.020 0.000 1.005 165 T CA -0.273 61.804 62.100 -0.037 0.000 1.061 165 T CB 2.057 70.890 68.868 -0.058 0.000 1.007 165 T HN -0.044 nan 8.240 nan 0.000 0.502 166 A N 2.081 124.899 122.820 -0.004 0.000 1.929 166 A HA -0.008 4.182 4.320 -0.216 0.000 0.216 166 A C 2.211 179.854 177.584 0.099 0.000 1.176 166 A CA 1.169 53.246 52.037 0.066 0.000 0.628 166 A CB -0.450 18.603 19.000 0.088 0.000 0.816 166 A HN 0.669 nan 8.150 nan 0.000 0.444 167 R N 0.011 120.490 120.500 -0.035 0.000 2.120 167 R HA -0.027 4.184 4.340 -0.216 0.000 0.234 167 R C 1.308 177.566 176.300 -0.071 0.000 1.123 167 R CA 1.423 57.464 56.100 -0.099 0.000 0.975 167 R CB -0.205 29.987 30.300 -0.180 0.000 0.866 167 R HN 0.307 nan 8.270 nan 0.000 0.446 168 R N 0.009 120.458 120.500 -0.084 0.000 2.468 168 R HA 0.326 4.536 4.340 -0.216 0.000 0.280 168 R C -0.162 176.047 176.300 -0.151 0.000 0.963 168 R CA 0.003 56.029 56.100 -0.124 0.000 1.083 168 R CB 0.562 30.798 30.300 -0.106 0.000 1.200 168 R HN 0.062 nan 8.270 nan 0.000 0.541 169 S N 1.843 117.459 115.700 -0.140 0.000 2.758 169 S HA 0.508 4.848 4.470 -0.216 0.000 0.292 169 S C -0.070 174.342 174.600 -0.313 0.000 1.131 169 S CA -0.677 57.429 58.200 -0.157 0.000 0.997 169 S CB 1.653 64.813 63.200 -0.067 0.000 1.111 169 S HN 0.467 nan 8.310 nan 0.000 0.552 170 N N -0.570 117.998 118.700 -0.220 0.000 3.993 170 N HA 0.161 4.771 4.740 -0.216 0.000 0.204 170 N C -0.570 174.940 175.510 -0.001 0.000 1.071 170 N CA -0.735 52.190 53.050 -0.207 0.000 1.076 170 N CB 0.453 38.643 38.487 -0.495 0.000 1.644 170 N HN 0.655 nan 8.380 nan 0.000 0.650 171 G N 0.332 109.208 108.800 0.126 0.000 2.509 171 G HA2 0.283 4.114 3.960 -0.216 0.000 0.269 171 G HA3 0.283 4.114 3.960 -0.216 0.000 0.269 171 G C -0.501 174.461 174.900 0.103 0.000 1.416 171 G CA -0.354 44.801 45.100 0.091 0.000 1.052 171 G HN 0.670 nan 8.290 nan 0.000 0.542 172 D N -0.148 120.312 120.400 0.100 0.000 2.345 172 D HA 0.503 5.013 4.640 -0.216 0.000 0.247 172 D C 0.374 176.766 176.300 0.154 0.000 1.108 172 D CA 0.658 54.734 54.000 0.127 0.000 0.894 172 D CB 1.480 42.353 40.800 0.122 0.000 1.203 172 D HN 0.586 nan 8.370 nan 0.000 0.430 173 G N -0.241 108.688 108.800 0.214 0.000 2.673 173 G HA2 0.491 4.321 3.960 -0.216 0.000 0.292 173 G HA3 0.491 4.321 3.960 -0.216 0.000 0.292 173 G C -1.243 173.878 174.900 0.369 0.000 1.450 173 G CA -0.450 44.825 45.100 0.292 0.000 0.837 173 G HN 0.322 nan 8.290 nan 0.000 0.505 174 V N -0.582 119.470 119.914 0.231 0.000 3.103 174 V HA 1.035 5.025 4.120 -0.216 0.000 0.318 174 V C 0.757 176.702 176.094 -0.248 0.000 1.114 174 V CA 0.269 62.569 62.300 0.001 0.000 1.020 174 V CB 1.900 33.654 31.823 -0.116 0.000 1.085 174 V HN 1.594 nan 8.190 nan 0.000 0.446 175 G N -0.517 108.070 108.800 -0.356 0.000 2.576 175 G HA2 0.730 4.561 3.960 -0.216 0.000 0.290 175 G HA3 0.730 4.561 3.960 -0.216 0.000 0.290 175 G C -0.841 173.929 174.900 -0.216 0.000 1.442 175 G CA 0.086 44.876 45.100 -0.517 0.000 0.792 175 G HN 1.203 nan 8.290 nan 0.000 0.491 176 G N -1.248 107.483 108.800 -0.116 0.000 2.600 176 G HA2 0.898 4.729 3.960 -0.216 0.000 0.293 176 G HA3 0.898 4.729 3.960 -0.216 0.000 0.293 176 G C -0.831 174.101 174.900 0.054 0.000 1.408 176 G CA 0.447 45.557 45.100 0.017 0.000 0.782 176 G HN 1.973 nan 8.290 nan 0.000 0.482 177 S N -1.066 114.696 115.700 0.103 0.000 2.543 177 S HA 0.676 5.016 4.470 -0.216 0.000 0.273 177 S C -1.270 173.423 174.600 0.154 0.000 1.152 177 S CA -0.732 57.528 58.200 0.100 0.000 0.910 177 S CB 1.334 64.568 63.200 0.058 0.000 1.105 177 S HN 0.757 nan 8.310 nan 0.000 0.465 178 I N 3.021 123.675 120.570 0.141 0.000 2.418 178 I HA 0.575 4.616 4.170 -0.216 0.000 0.287 178 I C -0.175 176.030 176.117 0.147 0.000 1.008 178 I CA -0.526 60.882 61.300 0.179 0.000 1.104 178 I CB 2.097 40.188 38.000 0.151 0.000 1.264 178 I HN 0.863 nan 8.210 nan 0.000 0.438 179 S N 6.123 121.923 115.700 0.167 0.000 2.532 179 S HA 0.573 4.914 4.470 -0.216 0.000 0.299 179 S C -1.311 173.429 174.600 0.234 0.000 1.105 179 S CA -0.642 57.659 58.200 0.168 0.000 1.018 179 S CB 1.669 64.939 63.200 0.117 0.000 1.021 179 S HN 0.521 nan 8.310 nan 0.000 0.483 180 Y N 1.858 122.236 120.300 0.129 0.000 2.376 180 Y HA 0.579 5.000 4.550 -0.216 0.000 0.340 180 Y C -0.686 175.313 175.900 0.164 0.000 0.965 180 Y CA -0.526 57.653 58.100 0.133 0.000 1.078 180 Y CB 1.591 40.114 38.460 0.105 0.000 1.193 180 Y HN 0.834 nan 8.280 nan 0.000 0.452 181 E N 5.952 125.882 120.200 -0.449 0.000 2.224 181 E HA 0.196 4.416 4.350 -0.216 0.000 0.265 181 E C -2.147 174.239 176.600 -0.356 0.000 0.878 181 E CA -0.977 55.285 56.400 -0.231 0.000 0.759 181 E CB 2.561 32.196 29.700 -0.107 0.000 1.164 181 E HN 0.609 nan 8.360 nan 0.000 0.414 182 Y N 2.771 122.969 120.300 -0.170 0.000 2.445 182 Y HA 0.147 4.568 4.550 -0.216 0.000 0.332 182 Y C -0.620 175.358 175.900 0.130 0.000 1.037 182 Y CA -0.591 57.484 58.100 -0.042 0.000 1.296 182 Y CB 0.627 39.177 38.460 0.149 0.000 1.099 182 Y HN 0.755 nan 8.280 nan 0.000 0.496 183 E N 4.785 124.770 120.200 -0.358 0.000 2.689 183 E HA -0.198 4.022 4.350 -0.216 0.000 0.165 183 E C 0.934 177.531 176.600 -0.004 0.000 1.609 183 E CA 1.102 57.316 56.400 -0.309 0.000 0.674 183 E CB -1.087 28.235 29.700 -0.630 0.000 1.103 183 E HN 1.485 nan 8.360 nan 0.000 0.373 184 G N 1.543 110.257 108.800 -0.143 0.000 2.304 184 G HA2 -0.349 3.481 3.960 -0.216 0.000 0.252 184 G HA3 -0.349 3.481 3.960 -0.216 0.000 0.252 184 G C 0.065 174.695 174.900 -0.451 0.000 1.014 184 G CA 0.463 45.328 45.100 -0.393 0.000 0.619 184 G HN 0.405 nan 8.290 nan 0.000 0.525 185 F N 0.891 120.839 119.950 -0.003 0.000 2.470 185 F HA 0.666 5.064 4.527 -0.215 0.000 0.329 185 F C 0.837 176.655 175.800 0.031 0.000 1.072 185 F CA 0.046 58.094 58.000 0.080 0.000 0.989 185 F CB 2.328 41.447 39.000 0.197 0.000 1.193 185 F HN 0.331 nan 8.300 nan 0.000 0.481 186 G N 2.478 111.414 108.800 0.227 0.000 2.753 186 G HA2 0.592 4.423 3.960 -0.216 0.000 0.295 186 G HA3 0.592 4.423 3.960 -0.216 0.000 0.295 186 G C -2.159 172.958 174.900 0.362 0.000 1.437 186 G CA -0.464 44.768 45.100 0.219 0.000 1.094 186 G HN 0.684 nan 8.290 nan 0.000 0.540 187 I N 2.087 122.873 120.570 0.361 0.000 2.545 187 I HA 0.725 4.765 4.170 -0.216 0.000 0.292 187 I C -0.971 175.281 176.117 0.224 0.000 1.040 187 I CA -1.032 60.453 61.300 0.308 0.000 1.068 187 I CB 2.147 40.293 38.000 0.244 0.000 1.251 187 I HN 0.280 nan 8.210 nan 0.000 0.424 188 V N 5.388 125.356 119.914 0.091 0.000 2.841 188 V HA 0.786 4.777 4.120 -0.216 0.000 0.310 188 V C -0.018 176.076 176.094 -0.000 0.000 1.090 188 V CA -0.566 61.718 62.300 -0.027 0.000 0.930 188 V CB 1.693 33.324 31.823 -0.321 0.000 1.014 188 V HN 0.865 nan 8.190 nan 0.000 0.425 189 G N 1.661 110.486 108.800 0.042 0.000 2.643 189 G HA2 0.844 4.675 3.960 -0.216 0.000 0.305 189 G HA3 0.844 4.675 3.960 -0.216 0.000 0.305 189 G C -0.967 173.989 174.900 0.093 0.000 1.387 189 G CA -0.217 44.935 45.100 0.087 0.000 0.982 189 G HN 1.247 nan 8.290 nan 0.000 0.501 190 A N 1.392 124.297 122.820 0.141 0.000 2.486 190 A HA 0.872 5.063 4.320 -0.216 0.000 0.300 190 A C -1.884 175.843 177.584 0.238 0.000 1.048 190 A CA -0.733 51.384 52.037 0.132 0.000 0.696 190 A CB 1.902 20.942 19.000 0.067 0.000 1.278 190 A HN 1.474 nan 8.150 nan 0.000 0.405 191 Y N 0.272 120.573 120.300 0.003 0.000 2.581 191 Y HA 0.640 5.060 4.550 -0.216 0.000 0.337 191 Y C -0.173 175.588 175.900 -0.230 0.000 1.108 191 Y CA 0.171 58.265 58.100 -0.010 0.000 1.033 191 Y CB 2.028 40.491 38.460 0.004 0.000 1.318 191 Y HN 1.371 nan 8.280 nan 0.000 0.459 192 G N 1.858 109.947 108.800 -1.185 0.000 2.732 192 G HA2 0.726 4.556 3.960 -0.216 0.000 0.296 192 G HA3 0.726 4.556 3.960 -0.216 0.000 0.296 192 G C -2.298 172.062 174.900 -0.900 0.000 1.448 192 G CA -0.264 44.078 45.100 -1.262 0.000 0.911 192 G HN 1.103 nan 8.290 nan 0.000 0.528 193 A N -0.266 122.319 122.820 -0.391 0.000 2.475 193 A HA 1.093 5.283 4.320 -0.216 0.000 0.301 193 A C -0.259 177.402 177.584 0.128 0.000 1.059 193 A CA -0.016 51.961 52.037 -0.100 0.000 0.710 193 A CB 1.838 20.803 19.000 -0.059 0.000 1.288 193 A HN 2.486 nan 8.150 nan 0.000 0.408 194 A N 1.046 123.857 122.820 -0.015 0.000 2.606 194 A HA 0.703 4.893 4.320 -0.216 0.000 0.293 194 A C -1.479 176.065 177.584 -0.066 0.000 1.082 194 A CA -0.686 51.359 52.037 0.013 0.000 0.685 194 A CB 0.927 19.954 19.000 0.046 0.000 1.284 194 A HN 0.703 nan 8.150 nan 0.000 0.408 195 D N 1.267 121.682 120.400 0.024 0.000 2.414 195 D HA 0.308 4.818 4.640 -0.216 0.000 0.242 195 D C 0.080 176.407 176.300 0.045 0.000 1.129 195 D CA 0.476 54.488 54.000 0.019 0.000 0.885 195 D CB 0.646 41.473 40.800 0.045 0.000 1.198 195 D HN 0.417 nan 8.370 nan 0.000 0.437 196 R N 0.557 121.060 120.500 0.005 0.000 2.404 196 R HA 0.328 4.539 4.340 -0.216 0.000 0.291 196 R C 0.573 176.889 176.300 0.027 0.000 1.025 196 R CA -0.653 55.463 56.100 0.027 0.000 0.991 196 R CB 0.766 31.029 30.300 -0.062 0.000 1.053 196 R HN 0.428 nan 8.270 nan 0.000 0.479 197 T N -0.539 114.034 114.554 0.031 0.000 2.813 197 T HA 0.040 4.260 4.350 -0.216 0.000 0.297 197 T C 1.118 175.830 174.700 0.021 0.000 1.036 197 T CA -0.783 61.330 62.100 0.023 0.000 1.044 197 T CB 0.591 69.468 68.868 0.015 0.000 0.993 197 T HN 0.414 nan 8.240 nan 0.000 0.535 198 N N 0.121 118.833 118.700 0.020 0.000 2.069 198 N HA -0.100 4.510 4.740 -0.216 0.000 0.191 198 N C 1.679 177.207 175.510 0.029 0.000 1.031 198 N CA 0.755 53.818 53.050 0.022 0.000 0.852 198 N CB -0.824 37.673 38.487 0.018 0.000 1.018 198 N HN 0.522 nan 8.380 nan 0.000 0.423 199 L N 1.785 123.026 121.223 0.030 0.000 2.127 199 L HA -0.146 4.064 4.340 -0.216 0.000 0.211 199 L C 2.057 178.969 176.870 0.069 0.000 1.089 199 L CA 1.600 56.463 54.840 0.038 0.000 0.757 199 L CB -0.673 41.403 42.059 0.028 0.000 0.899 199 L HN 0.189 nan 8.230 nan 0.000 0.434 200 Q N -0.877 118.972 119.800 0.081 0.000 2.123 200 Q HA -0.162 4.048 4.340 -0.216 0.000 0.199 200 Q C 1.993 178.063 176.000 0.118 0.000 0.966 200 Q CA 1.636 57.526 55.803 0.144 0.000 0.845 200 Q CB -0.026 28.743 28.738 0.050 0.000 0.907 200 Q HN 0.641 nan 8.270 nan 0.000 0.439 201 E N 0.337 120.571 120.200 0.057 0.000 2.208 201 E HA -0.073 4.147 4.350 -0.216 0.000 0.193 201 E C 1.596 178.228 176.600 0.053 0.000 0.988 201 E CA 0.658 57.086 56.400 0.046 0.000 0.828 201 E CB 0.024 29.738 29.700 0.023 0.000 0.763 201 E HN 0.252 nan 8.360 nan 0.000 0.478 202 A N 1.315 124.166 122.820 0.051 0.000 2.239 202 A HA -0.074 4.116 4.320 -0.216 0.000 0.209 202 A C 0.972 178.584 177.584 0.046 0.000 1.171 202 A CA 0.419 52.481 52.037 0.041 0.000 0.768 202 A CB -0.010 19.010 19.000 0.032 0.000 0.790 202 A HN 0.057 nan 8.150 nan 0.000 0.478 203 Q N -0.498 119.344 119.800 0.071 0.000 2.354 203 Q HA 0.210 4.420 4.340 -0.216 0.000 0.244 203 Q C -1.685 174.347 176.000 0.053 0.000 0.969 203 Q CA -1.736 54.107 55.803 0.065 0.000 0.885 203 Q CB 0.261 29.064 28.738 0.108 0.000 1.241 203 Q HN 0.147 nan 8.270 nan 0.000 0.461 204 P HA -0.010 nan 4.420 nan 0.000 0.218 204 P C -0.016 177.303 177.300 0.032 0.000 1.152 204 P CA 1.010 64.125 63.100 0.026 0.000 0.826 204 P CB 0.333 32.040 31.700 0.012 0.000 0.790 205 L N -0.490 120.752 121.223 0.031 0.000 2.289 205 L HA 0.618 4.828 4.340 -0.216 0.000 0.285 205 L C 0.494 177.421 176.870 0.095 0.000 1.049 205 L CA -0.365 54.498 54.840 0.038 0.000 0.804 205 L CB 0.751 42.809 42.059 -0.002 0.000 1.195 205 L HN 0.122 nan 8.230 nan 0.000 0.428 206 G N 2.296 111.152 108.800 0.094 0.000 2.907 206 G HA2 -0.165 3.665 3.960 -0.216 0.000 0.686 206 G HA3 -0.165 3.665 3.960 -0.216 0.000 0.686 206 G C -1.426 173.524 174.900 0.084 0.000 1.115 206 G CA -0.896 44.278 45.100 0.124 0.000 0.760 206 G HN 0.638 nan 8.290 nan 0.000 0.620 207 N N 0.689 119.422 118.700 0.054 0.000 2.454 207 N HA 0.856 5.466 4.740 -0.216 0.000 0.291 207 N C 0.159 175.678 175.510 0.014 0.000 1.079 207 N CA 1.090 54.160 53.050 0.033 0.000 0.893 207 N CB 1.819 40.325 38.487 0.031 0.000 1.512 207 N HN 2.168 nan 8.380 nan 0.000 0.497 208 G N 1.642 110.444 108.800 0.002 0.000 2.352 208 G HA2 0.117 3.947 3.960 -0.216 0.000 0.302 208 G HA3 0.117 3.947 3.960 -0.216 0.000 0.302 208 G C -0.599 174.286 174.900 -0.025 0.000 1.370 208 G CA -0.583 44.510 45.100 -0.012 0.000 0.918 208 G HN 0.411 nan 8.290 nan 0.000 0.610 209 K N -0.804 119.581 120.400 -0.025 0.000 2.373 209 K HA 0.262 4.453 4.320 -0.216 0.000 0.200 209 K C 0.293 176.865 176.600 -0.047 0.000 1.054 209 K CA 0.117 56.389 56.287 -0.026 0.000 1.065 209 K CB 0.911 33.406 32.500 -0.008 0.000 0.886 209 K HN 0.202 nan 8.250 nan 0.000 0.546 210 K N 1.214 121.575 120.400 -0.066 0.000 2.378 210 K HA 0.488 4.679 4.320 -0.216 0.000 0.252 210 K C -1.657 174.841 176.600 -0.169 0.000 0.931 210 K CA -0.442 55.789 56.287 -0.092 0.000 0.794 210 K CB 1.950 34.425 32.500 -0.042 0.000 1.181 210 K HN 0.053 nan 8.250 nan 0.000 0.425 211 A N 3.453 126.092 122.820 -0.301 0.000 2.317 211 A HA 0.637 4.827 4.320 -0.216 0.000 0.327 211 A C -1.098 176.278 177.584 -0.346 0.000 1.178 211 A CA -0.513 51.245 52.037 -0.466 0.000 0.817 211 A CB 0.646 18.989 19.000 -1.095 0.000 1.189 211 A HN 0.769 nan 8.150 nan 0.000 0.489 212 E N 0.953 121.012 120.200 -0.234 0.000 2.272 212 E HA 0.498 4.718 4.350 -0.216 0.000 0.269 212 E C -1.487 175.043 176.600 -0.116 0.000 0.877 212 E CA -0.530 55.773 56.400 -0.163 0.000 0.755 212 E CB 2.334 32.041 29.700 0.013 0.000 1.192 212 E HN 0.686 nan 8.360 nan 0.000 0.422 213 Q N 2.969 122.672 119.800 -0.162 0.000 2.263 213 Q HA 0.362 4.572 4.340 -0.216 0.000 0.266 213 Q C -1.453 174.536 176.000 -0.018 0.000 1.002 213 Q CA -0.813 54.948 55.803 -0.069 0.000 0.790 213 Q CB 2.070 30.827 28.738 0.031 0.000 1.272 213 Q HN 0.557 nan 8.270 nan 0.000 0.435 214 W N 1.444 122.734 121.300 -0.016 0.000 3.032 214 W HA 0.908 5.438 4.660 -0.216 0.000 0.335 214 W C -1.866 174.676 176.519 0.039 0.000 1.154 214 W CA -1.094 56.296 57.345 0.075 0.000 1.204 214 W CB 1.079 30.716 29.460 0.294 0.000 1.416 214 W HN 0.691 nan 8.180 nan 0.000 0.521 215 A N 2.409 125.361 122.820 0.220 0.000 2.517 215 A HA 0.724 4.914 4.320 -0.216 0.000 0.297 215 A C -0.710 176.986 177.584 0.188 0.000 1.050 215 A CA -0.542 51.506 52.037 0.018 0.000 0.694 215 A CB 1.468 20.403 19.000 -0.109 0.000 1.277 215 A HN 0.757 nan 8.150 nan 0.000 0.400 216 T N -0.521 114.163 114.554 0.217 0.000 2.885 216 T HA 0.836 5.056 4.350 -0.216 0.000 0.285 216 T C 0.092 174.841 174.700 0.082 0.000 1.019 216 T CA -0.147 62.064 62.100 0.184 0.000 1.010 216 T CB 1.852 70.899 68.868 0.298 0.000 1.022 216 T HN 1.742 nan 8.240 nan 0.000 0.466 217 G N 1.176 109.967 108.800 -0.016 0.000 2.571 217 G HA2 0.685 4.515 3.960 -0.216 0.000 0.304 217 G HA3 0.685 4.515 3.960 -0.216 0.000 0.304 217 G C -1.848 173.177 174.900 0.209 0.000 1.314 217 G CA -0.920 44.170 45.100 -0.016 0.000 0.975 217 G HN 0.903 nan 8.290 nan 0.000 0.485 218 L N 1.130 122.567 121.223 0.357 0.000 2.470 218 L HA 0.700 4.910 4.340 -0.216 0.000 0.268 218 L C -0.705 176.305 176.870 0.233 0.000 0.964 218 L CA -0.830 54.204 54.840 0.324 0.000 0.839 218 L CB 2.228 44.415 42.059 0.213 0.000 1.276 218 L HN 0.785 nan 8.230 nan 0.000 0.403 219 K N 2.861 123.316 120.400 0.091 0.000 2.527 219 K HA 0.442 4.632 4.320 -0.216 0.000 0.260 219 K C -1.996 174.459 176.600 -0.241 0.000 0.937 219 K CA -0.864 55.281 56.287 -0.237 0.000 0.826 219 K CB 2.182 34.247 32.500 -0.725 0.000 1.359 219 K HN 0.344 nan 8.250 nan 0.000 0.434 220 Y N 1.936 121.928 120.300 -0.513 0.000 2.328 220 Y HA 0.374 4.795 4.550 -0.216 0.000 0.333 220 Y C -1.574 173.952 175.900 -0.623 0.000 0.958 220 Y CA -0.801 56.895 58.100 -0.674 0.000 1.167 220 Y CB 1.619 39.661 38.460 -0.696 0.000 1.151 220 Y HN 0.839 nan 8.280 nan 0.000 0.470 221 D N 5.294 125.041 120.400 -1.089 0.000 2.454 221 D HA 0.705 5.216 4.640 -0.216 0.000 0.247 221 D C -1.482 174.338 176.300 -0.800 0.000 1.129 221 D CA 0.045 53.578 54.000 -0.780 0.000 0.877 221 D CB 0.775 41.305 40.800 -0.449 0.000 1.082 221 D HN 0.841 nan 8.370 nan 0.000 0.537 222 A N 3.333 125.695 122.820 -0.763 0.000 2.574 222 A HA 0.459 4.649 4.320 -0.216 0.000 0.298 222 A C -0.095 177.320 177.584 -0.283 0.000 0.987 222 A CA -0.501 51.234 52.037 -0.504 0.000 0.678 222 A CB 0.041 18.721 19.000 -0.535 0.000 1.296 222 A HN 0.571 nan 8.150 nan 0.000 0.420 223 N N 0.928 119.537 118.700 -0.152 0.000 2.815 223 N HA -0.207 4.403 4.740 -0.216 0.000 0.249 223 N C 0.321 175.783 175.510 -0.080 0.000 1.114 223 N CA 0.622 53.641 53.050 -0.053 0.000 0.717 223 N CB -0.791 37.732 38.487 0.060 0.000 1.074 223 N HN 0.931 nan 8.380 nan 0.000 0.555 224 N N -1.703 116.876 118.700 -0.201 0.000 2.936 224 N HA -0.180 4.430 4.740 -0.216 0.000 0.236 224 N C -0.644 174.658 175.510 -0.347 0.000 0.930 224 N CA 1.564 54.373 53.050 -0.401 0.000 0.966 224 N CB -0.984 37.089 38.487 -0.690 0.000 1.090 224 N HN 0.580 nan 8.380 nan 0.000 0.592 225 I N 0.385 120.908 120.570 -0.078 0.000 2.377 225 I HA 0.275 4.315 4.170 -0.216 0.000 0.293 225 I C -0.369 175.754 176.117 0.010 0.000 0.987 225 I CA -0.810 60.544 61.300 0.090 0.000 1.185 225 I CB 1.256 39.391 38.000 0.226 0.000 1.341 225 I HN -0.032 nan 8.210 nan 0.000 0.455 226 Y N 7.293 127.561 120.300 -0.053 0.000 2.363 226 Y HA 0.591 5.013 4.550 -0.214 0.000 0.325 226 Y C -1.324 174.566 175.900 -0.016 0.000 0.984 226 Y CA -0.594 57.449 58.100 -0.094 0.000 1.248 226 Y CB 1.054 39.443 38.460 -0.119 0.000 1.116 226 Y HN 0.371 nan 8.280 nan 0.000 0.470 227 L N 5.887 126.932 121.223 -0.296 0.000 2.356 227 L HA 0.947 5.157 4.340 -0.216 0.000 0.277 227 L C -0.710 175.985 176.870 -0.292 0.000 0.996 227 L CA -0.948 53.808 54.840 -0.139 0.000 0.822 227 L CB 1.743 43.793 42.059 -0.016 0.000 1.256 227 L HN 0.717 nan 8.230 nan 0.000 0.413 228 A N 2.846 125.607 122.820 -0.098 0.000 2.549 228 A HA 0.956 5.146 4.320 -0.216 0.000 0.297 228 A C -1.344 176.302 177.584 0.104 0.000 1.061 228 A CA -0.403 51.614 52.037 -0.033 0.000 0.690 228 A CB 2.053 21.052 19.000 -0.002 0.000 1.287 228 A HN 0.768 nan 8.150 nan 0.000 0.402 229 A N 1.614 124.520 122.820 0.144 0.000 2.455 229 A HA 0.800 4.990 4.320 -0.216 0.000 0.300 229 A C -0.898 176.787 177.584 0.168 0.000 1.040 229 A CA -0.593 51.534 52.037 0.150 0.000 0.697 229 A CB 1.216 20.294 19.000 0.131 0.000 1.265 229 A HN 0.841 nan 8.150 nan 0.000 0.407 230 N N 0.025 118.808 118.700 0.138 0.000 2.258 230 N HA 0.603 5.213 4.740 -0.216 0.000 0.299 230 N C -1.788 173.799 175.510 0.127 0.000 1.047 230 N CA -0.288 52.824 53.050 0.104 0.000 0.814 230 N CB 2.056 40.563 38.487 0.034 0.000 1.413 230 N HN 0.667 nan 8.380 nan 0.000 0.478 231 Y N 1.018 121.312 120.300 -0.009 0.000 2.406 231 Y HA 0.707 5.128 4.550 -0.216 0.000 0.340 231 Y C -0.496 175.282 175.900 -0.203 0.000 0.975 231 Y CA -0.427 57.638 58.100 -0.058 0.000 1.056 231 Y CB 1.497 39.966 38.460 0.016 0.000 1.210 231 Y HN 0.563 nan 8.280 nan 0.000 0.448 232 G N 4.134 112.288 108.800 -1.077 0.000 2.684 232 G HA2 0.623 4.453 3.960 -0.216 0.000 0.290 232 G HA3 0.623 4.453 3.960 -0.216 0.000 0.290 232 G C -1.885 172.256 174.900 -1.265 0.000 1.425 232 G CA -0.954 43.437 45.100 -1.183 0.000 0.822 232 G HN 0.574 nan 8.290 nan 0.000 0.482 233 E N -1.116 118.291 120.200 -1.322 0.000 2.433 233 E HA 0.718 4.939 4.350 -0.216 0.000 0.273 233 E C -1.007 175.315 176.600 -0.463 0.000 0.950 233 E CA -0.971 54.993 56.400 -0.727 0.000 0.796 233 E CB 2.707 32.144 29.700 -0.438 0.000 1.330 233 E HN 0.699 nan 8.360 nan 0.000 0.455 234 T N -0.952 113.488 114.554 -0.191 0.000 2.923 234 T HA 0.579 4.799 4.350 -0.216 0.000 0.311 234 T C -0.974 173.718 174.700 -0.014 0.000 1.183 234 T CA -1.178 60.873 62.100 -0.082 0.000 1.020 234 T CB 1.427 70.263 68.868 -0.054 0.000 1.165 234 T HN 0.183 nan 8.240 nan 0.000 0.482 235 R N 2.764 123.258 120.500 -0.009 0.000 2.337 235 R HA 0.443 4.653 4.340 -0.216 0.000 0.319 235 R C -0.221 176.044 176.300 -0.057 0.000 0.954 235 R CA -0.739 55.357 56.100 -0.006 0.000 0.840 235 R CB 0.487 30.796 30.300 0.016 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.442 120.130 118.700 -0.019 0.000 2.725 236 N HA -0.245 4.365 4.740 -0.216 0.000 0.251 236 N C 0.107 175.543 175.510 -0.123 0.000 1.031 236 N CA 1.205 54.234 53.050 -0.035 0.000 0.720 236 N CB -0.825 37.605 38.487 -0.094 0.000 0.930 236 N HN 0.770 nan 8.380 nan 0.000 0.543 237 A N -1.577 121.263 122.820 0.032 0.000 1.937 237 A HA 0.169 4.359 4.320 -0.216 0.000 0.198 237 A C 0.767 178.563 177.584 0.353 0.000 1.635 237 A CA 0.471 52.580 52.037 0.119 0.000 1.111 237 A CB 0.303 19.302 19.000 -0.001 0.000 1.165 237 A HN 0.189 nan 8.150 nan 0.000 0.460 238 T N 4.511 119.181 114.554 0.193 0.000 2.752 238 T HA 0.394 4.614 4.350 -0.216 0.000 0.295 238 T C -2.690 171.973 174.700 -0.062 0.000 0.923 238 T CA -0.697 61.408 62.100 0.007 0.000 1.112 238 T CB 0.847 69.711 68.868 -0.006 0.000 0.884 238 T HN 0.238 nan 8.240 nan 0.000 0.525 239 P HA 0.337 nan 4.420 nan 0.000 0.276 239 P C -0.516 176.535 177.300 -0.414 0.000 1.235 239 P CA -0.347 62.416 63.100 -0.563 0.000 0.772 239 P CB 0.397 31.734 31.700 -0.605 0.000 0.871 240 I N -0.645 119.717 120.570 -0.346 0.000 2.934 240 I HA 0.698 4.738 4.170 -0.216 0.000 0.306 240 I C -1.002 174.993 176.117 -0.202 0.000 1.110 240 I CA -0.880 60.291 61.300 -0.215 0.000 1.019 240 I CB 2.652 40.574 38.000 -0.130 0.000 1.227 240 I HN 0.044 nan 8.210 nan 0.000 0.434 241 T N 2.449 116.909 114.554 -0.158 0.000 2.881 241 T HA 0.286 4.506 4.350 -0.216 0.000 0.290 241 T C -0.593 174.027 174.700 -0.134 0.000 1.000 241 T CA -0.439 61.573 62.100 -0.145 0.000 0.978 241 T CB 1.155 69.934 68.868 -0.148 0.000 0.997 241 T HN 0.655 nan 8.240 nan 0.000 0.443 242 N N 2.396 121.029 118.700 -0.112 0.000 2.521 242 N HA 0.151 4.761 4.740 -0.216 0.000 0.236 242 N C 0.915 176.330 175.510 -0.159 0.000 1.067 242 N CA -0.350 52.632 53.050 -0.113 0.000 0.939 242 N CB 0.557 39.027 38.487 -0.029 0.000 1.201 242 N HN 0.484 nan 8.380 nan 0.000 0.511 243 K N 1.978 122.191 120.400 -0.312 0.000 2.360 243 K HA -0.079 4.111 4.320 -0.216 0.000 0.201 243 K C 0.599 177.056 176.600 -0.239 0.000 1.046 243 K CA 1.105 57.203 56.287 -0.316 0.000 0.945 243 K CB 0.032 32.289 32.500 -0.405 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.320 120.261 119.950 -0.015 0.000 2.147 244 F HA -0.092 4.306 4.527 -0.216 0.000 0.291 244 F C 2.712 178.506 175.800 -0.011 0.000 1.093 244 F CA 1.208 59.201 58.000 -0.011 0.000 1.263 244 F CB -1.076 37.920 39.000 -0.007 0.000 1.036 244 F HN 0.011 nan 8.300 nan 0.000 0.481 245 T N -3.159 111.497 114.554 0.170 0.000 3.107 245 T HA 0.115 4.335 4.350 -0.216 0.000 0.249 245 T C 0.351 175.074 174.700 0.037 0.000 1.096 245 T CA 0.146 62.298 62.100 0.088 0.000 1.012 245 T CB -1.185 67.725 68.868 0.071 0.000 0.977 245 T HN 0.334 nan 8.240 nan 0.000 0.527 246 N N 1.096 119.805 118.700 0.014 0.000 2.714 246 N HA -0.131 4.480 4.740 -0.216 0.000 0.253 246 N C -0.984 174.511 175.510 -0.025 0.000 1.024 246 N CA 0.678 53.716 53.050 -0.019 0.000 0.726 246 N CB -1.203 37.278 38.487 -0.011 0.000 0.908 246 N HN 0.458 nan 8.380 nan 0.000 0.542 247 T N 0.109 114.645 114.554 -0.030 0.000 2.902 247 T HA 0.599 4.819 4.350 -0.216 0.000 0.283 247 T C 0.128 174.788 174.700 -0.066 0.000 1.009 247 T CA -0.413 61.667 62.100 -0.034 0.000 1.051 247 T CB 1.730 70.588 68.868 -0.015 0.000 0.999 247 T HN 0.043 nan 8.240 nan 0.000 0.474 248 S N 0.337 115.992 115.700 -0.075 0.000 2.570 248 S HA 0.944 5.284 4.470 -0.216 0.000 0.286 248 S C 0.261 174.780 174.600 -0.135 0.000 1.099 248 S CA -0.449 57.675 58.200 -0.127 0.000 0.913 248 S CB 2.091 65.209 63.200 -0.137 0.000 1.085 248 S HN 1.159 nan 8.310 nan 0.000 0.480 249 G N 0.891 109.540 108.800 -0.252 0.000 2.512 249 G HA2 0.430 4.260 3.960 -0.216 0.000 0.181 249 G HA3 0.430 4.260 3.960 -0.216 0.000 0.181 249 G C -2.268 172.293 174.900 -0.564 0.000 1.173 249 G CA -0.591 44.354 45.100 -0.258 0.000 0.988 249 G HN 0.478 nan 8.290 nan 0.000 0.485 250 F N 0.864 120.794 119.950 -0.034 0.000 2.588 250 F HA 0.760 5.157 4.527 -0.216 0.000 0.314 250 F C 0.572 176.354 175.800 -0.031 0.000 1.069 250 F CA -0.378 57.600 58.000 -0.038 0.000 0.931 250 F CB 2.443 41.439 39.000 -0.006 0.000 1.260 250 F HN 0.699 nan 8.300 nan 0.000 0.465 251 A N 2.205 125.104 122.820 0.132 0.000 2.347 251 A HA 0.247 4.438 4.320 -0.216 0.000 0.287 251 A C 1.103 178.733 177.584 0.078 0.000 1.199 251 A CA -0.458 51.621 52.037 0.070 0.000 0.851 251 A CB -0.132 18.885 19.000 0.028 0.000 1.118 251 A HN 0.863 nan 8.150 nan 0.000 0.525 252 N N 0.872 119.610 118.700 0.063 0.000 2.096 252 N HA -0.148 4.462 4.740 -0.216 0.000 0.195 252 N C 0.419 175.951 175.510 0.038 0.000 1.017 252 N CA 1.447 54.526 53.050 0.048 0.000 0.870 252 N CB 0.009 38.521 38.487 0.041 0.000 1.024 252 N HN 0.604 nan 8.380 nan 0.000 0.434 253 K N 0.289 120.709 120.400 0.034 0.000 2.543 253 K HA 0.213 4.404 4.320 -0.216 0.000 0.255 253 K C -1.357 175.248 176.600 0.010 0.000 0.934 253 K CA -0.247 56.056 56.287 0.026 0.000 0.810 253 K CB 1.707 34.230 32.500 0.039 0.000 1.315 253 K HN 0.138 nan 8.250 nan 0.000 0.433 254 T N 0.180 114.723 114.554 -0.019 0.000 2.909 254 T HA 0.604 4.825 4.350 -0.216 0.000 0.299 254 T C -0.895 173.737 174.700 -0.113 0.000 1.073 254 T CA -0.773 61.298 62.100 -0.048 0.000 0.999 254 T CB 1.813 70.655 68.868 -0.043 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.623 121.352 119.800 -0.118 0.000 2.330 255 Q HA 0.509 4.719 4.340 -0.216 0.000 0.269 255 Q C -1.522 174.330 176.000 -0.247 0.000 1.022 255 Q CA -0.946 54.730 55.803 -0.212 0.000 0.796 255 Q CB 1.894 30.609 28.738 -0.038 0.000 1.271 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.857 121.987 120.400 -0.451 0.000 2.505 256 D HA 0.456 4.966 4.640 -0.216 0.000 0.249 256 D C -1.013 175.115 176.300 -0.288 0.000 1.082 256 D CA -0.423 53.385 54.000 -0.320 0.000 0.839 256 D CB 2.408 43.036 40.800 -0.286 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.898 122.741 119.914 -0.119 0.000 2.482 257 V HA 0.344 4.334 4.120 -0.216 0.000 0.295 257 V C -0.842 175.232 176.094 -0.033 0.000 1.026 257 V CA -0.750 61.563 62.300 0.023 0.000 0.856 257 V CB 1.789 33.711 31.823 0.165 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.213 127.441 121.223 0.008 0.000 2.341 258 L HA 0.682 4.892 4.340 -0.216 0.000 0.278 258 L C -0.538 176.388 176.870 0.092 0.000 1.005 258 L CA -0.372 54.468 54.840 0.000 0.000 0.818 258 L CB 1.727 43.779 42.059 -0.011 0.000 1.259 258 L HN 0.500 nan 8.230 nan 0.000 0.418 259 L N 3.862 125.158 121.223 0.122 0.000 2.409 259 L HA 0.748 4.959 4.340 -0.216 0.000 0.272 259 L C -0.746 176.222 176.870 0.163 0.000 0.980 259 L CA -0.688 54.248 54.840 0.160 0.000 0.826 259 L CB 2.584 44.762 42.059 0.199 0.000 1.268 259 L HN 0.205 nan 8.230 nan 0.000 0.407 260 V N 1.868 121.880 119.914 0.164 0.000 2.709 260 V HA 0.826 4.816 4.120 -0.216 0.000 0.308 260 V C -0.473 175.731 176.094 0.184 0.000 1.062 260 V CA -0.522 61.888 62.300 0.182 0.000 0.901 260 V CB 1.981 33.928 31.823 0.207 0.000 1.003 260 V HN 0.818 nan 8.190 nan 0.000 0.425 261 A N 4.396 127.322 122.820 0.177 0.000 2.385 261 A HA 0.845 5.035 4.320 -0.216 0.000 0.290 261 A C -0.818 176.868 177.584 0.171 0.000 1.094 261 A CA -0.507 51.629 52.037 0.164 0.000 0.729 261 A CB 1.307 20.385 19.000 0.130 0.000 1.194 261 A HN 0.788 nan 8.150 nan 0.000 0.442 262 Q N 0.345 120.261 119.800 0.194 0.000 2.423 262 Q HA 0.613 4.824 4.340 -0.216 0.000 0.278 262 Q C -1.915 174.198 176.000 0.187 0.000 1.097 262 Q CA -0.699 55.203 55.803 0.166 0.000 0.809 262 Q CB 3.056 31.858 28.738 0.105 0.000 1.391 262 Q HN 0.732 nan 8.270 nan 0.000 0.428 263 Y N 0.820 121.115 120.300 -0.007 0.000 2.421 263 Y HA 0.316 4.737 4.550 -0.215 0.000 0.339 263 Y C -1.305 174.505 175.900 -0.150 0.000 0.996 263 Y CA -0.746 57.285 58.100 -0.117 0.000 1.046 263 Y CB 2.045 40.370 38.460 -0.225 0.000 1.226 263 Y HN 0.522 nan 8.280 nan 0.000 0.445 264 Q N 5.594 124.904 119.800 -0.818 0.000 2.465 264 Q HA 0.372 4.583 4.340 -0.216 0.000 0.237 264 Q C -1.712 173.890 176.000 -0.664 0.000 1.051 264 Q CA -0.211 55.262 55.803 -0.550 0.000 0.874 264 Q CB -0.092 28.399 28.738 -0.413 0.000 1.207 264 Q HN 0.559 nan 8.270 nan 0.000 0.508 265 F N 1.525 121.324 119.950 -0.252 0.000 2.490 265 F HA 0.034 4.430 4.527 -0.217 0.000 0.336 265 F C 1.384 177.113 175.800 -0.117 0.000 1.178 265 F CA 0.344 58.323 58.000 -0.034 0.000 1.301 265 F CB 0.720 39.792 39.000 0.120 0.000 1.175 265 F HN 0.569 nan 8.300 nan 0.000 0.593 266 D N 1.145 121.737 120.400 0.320 0.000 2.183 266 D HA -0.150 4.360 4.640 -0.216 0.000 0.203 266 D C 1.889 178.300 176.300 0.185 0.000 0.969 266 D CA 1.253 55.362 54.000 0.182 0.000 0.842 266 D CB -0.237 40.687 40.800 0.205 0.000 0.957 266 D HN 0.460 nan 8.370 nan 0.000 0.484 267 F N -0.932 119.094 119.950 0.127 0.000 2.802 267 F HA 0.350 4.747 4.527 -0.216 0.000 0.300 267 F C 1.452 177.282 175.800 0.051 0.000 1.168 267 F CA 0.453 58.514 58.000 0.102 0.000 1.433 267 F CB -0.342 38.734 39.000 0.126 0.000 1.115 267 F HN -0.019 nan 8.300 nan 0.000 0.582 268 G N 0.358 108.855 108.800 -0.505 0.000 2.192 268 G HA2 -0.171 3.660 3.960 -0.216 0.000 0.193 268 G HA3 -0.171 3.660 3.960 -0.216 0.000 0.193 268 G C -0.480 174.059 174.900 -0.601 0.000 0.999 268 G CA -0.178 44.586 45.100 -0.559 0.000 0.659 268 G HN 0.499 nan 8.290 nan 0.000 0.503 269 L N 1.271 122.080 121.223 -0.689 0.000 2.312 269 L HA 0.835 5.045 4.340 -0.216 0.000 0.281 269 L C 0.544 177.437 176.870 0.038 0.000 1.070 269 L CA -0.778 53.921 54.840 -0.234 0.000 0.805 269 L CB 1.091 42.997 42.059 -0.254 0.000 1.174 269 L HN 0.225 nan 8.230 nan 0.000 0.434 270 R N 6.754 127.321 120.500 0.111 0.000 2.513 270 R HA 0.447 4.657 4.340 -0.216 0.000 0.283 270 R C -2.774 173.621 176.300 0.159 0.000 1.535 270 R CA -1.586 54.599 56.100 0.142 0.000 1.315 270 R CB 0.961 31.350 30.300 0.148 0.000 1.163 270 R HN 0.442 nan 8.270 nan 0.000 0.573 271 P HA 0.013 nan 4.420 nan 0.000 0.269 271 P C -0.850 176.550 177.300 0.167 0.000 1.209 271 P CA 0.015 63.241 63.100 0.210 0.000 0.776 271 P CB 1.574 33.444 31.700 0.284 0.000 0.876 272 S N 2.554 118.340 115.700 0.144 0.000 2.614 272 S HA 0.586 4.927 4.470 -0.216 0.000 0.288 272 S C -1.016 173.671 174.600 0.145 0.000 1.137 272 S CA -0.682 57.596 58.200 0.129 0.000 0.992 272 S CB 0.225 63.479 63.200 0.091 0.000 1.026 272 S HN 0.157 nan 8.310 nan 0.000 0.486 273 I N 3.720 124.382 120.570 0.154 0.000 2.436 273 I HA 0.759 4.799 4.170 -0.216 0.000 0.289 273 I C 0.086 176.318 176.117 0.192 0.000 1.010 273 I CA -0.508 60.895 61.300 0.172 0.000 1.098 273 I CB 1.098 39.193 38.000 0.158 0.000 1.266 273 I HN 0.826 nan 8.210 nan 0.000 0.434 274 A N 6.268 129.226 122.820 0.230 0.000 2.549 274 A HA 0.744 4.934 4.320 -0.216 0.000 0.297 274 A C -2.125 175.631 177.584 0.286 0.000 1.061 274 A CA -0.529 51.649 52.037 0.236 0.000 0.690 274 A CB 1.982 21.104 19.000 0.204 0.000 1.287 274 A HN 0.585 nan 8.150 nan 0.000 0.402 275 Y N 0.641 120.961 120.300 0.034 0.000 2.406 275 Y HA 0.697 5.117 4.550 -0.216 0.000 0.340 275 Y C -0.683 175.025 175.900 -0.321 0.000 0.975 275 Y CA -0.159 57.825 58.100 -0.193 0.000 1.056 275 Y CB 2.324 40.685 38.460 -0.165 0.000 1.210 275 Y HN 0.629 nan 8.280 nan 0.000 0.448 276 T N 7.022 120.776 114.554 -1.334 0.000 2.928 276 T HA 0.383 4.603 4.350 -0.216 0.000 0.296 276 T C -1.606 172.336 174.700 -1.264 0.000 1.000 276 T CA -0.910 60.507 62.100 -1.138 0.000 0.989 276 T CB 1.072 69.288 68.868 -1.087 0.000 1.005 276 T HN 0.574 nan 8.240 nan 0.000 0.442 277 K N 1.973 121.896 120.400 -0.795 0.000 2.565 277 K HA 0.573 4.763 4.320 -0.216 0.000 0.249 277 K C -1.327 175.115 176.600 -0.262 0.000 0.958 277 K CA -0.514 55.467 56.287 -0.510 0.000 0.806 277 K CB 1.534 33.813 32.500 -0.368 0.000 1.194 277 K HN 0.543 nan 8.250 nan 0.000 0.434 278 S N 4.629 120.210 115.700 -0.199 0.000 2.707 278 S HA 0.349 4.689 4.470 -0.216 0.000 0.312 278 S C -1.345 173.212 174.600 -0.070 0.000 1.116 278 S CA -0.856 57.273 58.200 -0.119 0.000 1.078 278 S CB 0.360 63.509 63.200 -0.084 0.000 0.997 278 S HN 0.616 nan 8.310 nan 0.000 0.477 279 K N 2.999 123.367 120.400 -0.053 0.000 2.221 279 K HA 0.829 5.019 4.320 -0.216 0.000 0.258 279 K C -0.486 176.105 176.600 -0.015 0.000 0.944 279 K CA -0.904 55.369 56.287 -0.023 0.000 0.823 279 K CB 1.759 34.256 32.500 -0.006 0.000 1.113 279 K HN 0.424 nan 8.250 nan 0.000 0.431 280 A N 3.327 126.145 122.820 -0.004 0.000 2.306 280 A HA 0.428 4.618 4.320 -0.216 0.000 0.314 280 A C -0.834 176.758 177.584 0.014 0.000 1.164 280 A CA -0.800 51.239 52.037 0.003 0.000 0.822 280 A CB 0.602 19.604 19.000 0.003 0.000 1.130 280 A HN 0.783 nan 8.150 nan 0.000 0.496 281 K N 1.240 121.651 120.400 0.019 0.000 2.324 281 K HA 0.455 4.646 4.320 -0.216 0.000 0.253 281 K C -1.273 175.345 176.600 0.030 0.000 0.932 281 K CA -0.694 55.610 56.287 0.027 0.000 0.799 281 K CB 1.443 33.963 32.500 0.034 0.000 1.154 281 K HN 0.678 nan 8.250 nan 0.000 0.425 282 D N 0.102 120.520 120.400 0.030 0.000 3.091 282 D HA -0.128 4.382 4.640 -0.216 0.000 0.216 282 D C -0.358 175.960 176.300 0.030 0.000 1.129 282 D CA 0.573 54.592 54.000 0.030 0.000 0.913 282 D CB -1.574 39.245 40.800 0.032 0.000 1.101 282 D HN 0.194 nan 8.370 nan 0.000 0.426 283 V N 2.484 122.414 119.914 0.028 0.000 2.441 283 V HA -0.096 3.894 4.120 -0.216 0.000 0.279 283 V C 1.258 177.368 176.094 0.028 0.000 0.990 283 V CA 0.101 62.417 62.300 0.026 0.000 1.116 283 V CB 0.014 31.850 31.823 0.021 0.000 0.977 283 V HN 0.125 nan 8.190 nan 0.000 0.470 284 E N 5.083 125.300 120.200 0.029 0.000 3.288 284 E HA -0.082 4.138 4.350 -0.216 0.000 0.237 284 E C 1.244 177.861 176.600 0.028 0.000 0.958 284 E CA 0.915 57.332 56.400 0.028 0.000 0.947 284 E CB -0.646 29.071 29.700 0.028 0.000 0.896 284 E HN 1.037 nan 8.360 nan 0.000 0.566 285 G N 3.196 112.012 108.800 0.027 0.000 2.659 285 G HA2 -0.348 3.482 3.960 -0.216 0.000 0.212 285 G HA3 -0.348 3.482 3.960 -0.216 0.000 0.212 285 G C 0.803 175.721 174.900 0.031 0.000 1.226 285 G CA 0.071 45.188 45.100 0.028 0.000 0.739 285 G HN 0.433 nan 8.290 nan 0.000 0.528 286 I N 2.224 122.816 120.570 0.036 0.000 2.333 286 I HA 0.409 4.449 4.170 -0.216 0.000 0.246 286 I C 2.485 178.623 176.117 0.034 0.000 1.106 286 I CA 2.526 63.850 61.300 0.041 0.000 1.411 286 I CB -0.745 37.283 38.000 0.046 0.000 1.082 286 I HN 1.637 nan 8.210 nan 0.000 0.420 287 G N -0.119 108.699 108.800 0.031 0.000 3.298 287 G HA2 -0.230 3.600 3.960 -0.216 0.000 0.260 287 G HA3 -0.230 3.600 3.960 -0.216 0.000 0.260 287 G C -0.575 174.342 174.900 0.028 0.000 1.681 287 G CA 0.008 45.126 45.100 0.029 0.000 1.094 287 G HN 0.271 nan 8.290 nan 0.000 0.575 288 D N 0.894 121.311 120.400 0.029 0.000 2.344 288 D HA 0.627 5.137 4.640 -0.216 0.000 0.239 288 D C -0.167 176.149 176.300 0.027 0.000 1.064 288 D CA 0.048 54.064 54.000 0.027 0.000 0.829 288 D CB 1.919 42.737 40.800 0.029 0.000 1.129 288 D HN 0.616 nan 8.370 nan 0.000 0.506 289 V N 1.555 121.482 119.914 0.021 0.000 2.760 289 V HA 0.347 4.337 4.120 -0.216 0.000 0.309 289 V C -0.601 175.498 176.094 0.009 0.000 1.077 289 V CA -1.105 61.207 62.300 0.020 0.000 0.910 289 V CB 2.342 34.177 31.823 0.020 0.000 1.008 289 V HN 0.307 nan 8.190 nan 0.000 0.424 290 D N 2.833 123.238 120.400 0.008 0.000 2.312 290 D HA 0.420 4.930 4.640 -0.216 0.000 0.252 290 D C 0.858 177.154 176.300 -0.007 0.000 1.150 290 D CA -0.046 53.950 54.000 -0.007 0.000 0.870 290 D CB 1.858 42.652 40.800 -0.011 0.000 1.153 290 D HN 0.414 nan 8.370 nan 0.000 0.457 291 L N 1.154 122.370 121.223 -0.011 0.000 2.221 291 L HA 0.154 4.364 4.340 -0.216 0.000 0.202 291 L C 0.430 177.310 176.870 0.016 0.000 1.074 291 L CA 0.509 55.352 54.840 0.004 0.000 0.795 291 L CB 0.154 42.226 42.059 0.021 0.000 0.960 291 L HN 0.128 nan 8.230 nan 0.000 0.458 292 V N 0.032 119.935 119.914 -0.018 0.000 2.841 292 V HA 0.499 4.489 4.120 -0.216 0.000 0.310 292 V C -1.189 174.800 176.094 -0.174 0.000 1.090 292 V CA -0.697 61.585 62.300 -0.030 0.000 0.930 292 V CB 1.998 33.804 31.823 -0.028 0.000 1.014 292 V HN 0.236 nan 8.190 nan 0.000 0.425 293 N N 3.363 121.944 118.700 -0.198 0.000 2.839 293 N HA 0.460 5.070 4.740 -0.216 0.000 0.258 293 N C -1.700 173.636 175.510 -0.290 0.000 1.150 293 N CA -0.396 52.441 53.050 -0.356 0.000 0.957 293 N CB 1.688 40.064 38.487 -0.185 0.000 1.560 293 N HN 0.739 nan 8.380 nan 0.000 0.588 294 Y N 0.862 120.859 120.300 -0.506 0.000 2.662 294 Y HA 0.653 5.074 4.550 -0.215 0.000 0.334 294 Y C -2.069 173.509 175.900 -0.535 0.000 1.185 294 Y CA -1.471 56.368 58.100 -0.435 0.000 1.074 294 Y CB 0.452 38.631 38.460 -0.469 0.000 1.330 294 Y HN 0.120 nan 8.280 nan 0.000 0.458 295 F N 1.835 121.909 119.950 0.208 0.000 2.450 295 F HA 0.546 4.943 4.527 -0.217 0.000 0.332 295 F C 0.162 176.042 175.800 0.133 0.000 1.093 295 F CA -0.599 57.529 58.000 0.214 0.000 1.003 295 F CB 1.850 40.940 39.000 0.149 0.000 1.151 295 F HN 0.557 nan 8.300 nan 0.000 0.474 296 E N 2.966 123.363 120.200 0.329 0.000 2.191 296 E HA 0.480 4.700 4.350 -0.216 0.000 0.263 296 E C -1.851 174.849 176.600 0.168 0.000 0.881 296 E CA -0.450 56.036 56.400 0.145 0.000 0.757 296 E CB 2.046 31.835 29.700 0.148 0.000 1.147 296 E HN 0.430 nan 8.360 nan 0.000 0.414 297 V N 3.448 123.447 119.914 0.142 0.000 2.444 297 V HA 0.815 4.805 4.120 -0.216 0.000 0.294 297 V C 0.336 176.551 176.094 0.202 0.000 1.022 297 V CA -0.242 62.167 62.300 0.182 0.000 0.850 297 V CB 1.489 33.436 31.823 0.206 0.000 0.992 297 V HN 0.750 nan 8.190 nan 0.000 0.426 298 G N 3.026 111.926 108.800 0.167 0.000 2.608 298 G HA2 0.866 4.697 3.960 -0.216 0.000 0.291 298 G HA3 0.866 4.697 3.960 -0.216 0.000 0.291 298 G C -1.589 173.389 174.900 0.130 0.000 1.425 298 G CA -0.058 45.136 45.100 0.156 0.000 0.787 298 G HN 1.167 nan 8.290 nan 0.000 0.484 299 A N -0.329 122.564 122.820 0.121 0.000 2.517 299 A HA 0.835 5.025 4.320 -0.216 0.000 0.297 299 A C -0.508 177.125 177.584 0.082 0.000 1.050 299 A CA -0.456 51.643 52.037 0.104 0.000 0.694 299 A CB 1.664 20.735 19.000 0.119 0.000 1.277 299 A HN 0.966 nan 8.150 nan 0.000 0.400 300 T N 1.614 116.175 114.554 0.011 0.000 2.824 300 T HA 0.519 4.740 4.350 -0.216 0.000 0.280 300 T C -1.168 173.400 174.700 -0.222 0.000 0.995 300 T CA 0.079 62.102 62.100 -0.128 0.000 1.009 300 T CB 0.730 69.396 68.868 -0.336 0.000 0.955 300 T HN 0.520 nan 8.240 nan 0.000 0.452 301 Y N 3.007 123.062 120.300 -0.409 0.000 2.334 301 Y HA 0.474 4.892 4.550 -0.220 0.000 0.336 301 Y C -1.421 174.109 175.900 -0.616 0.000 0.960 301 Y CA -1.279 56.550 58.100 -0.451 0.000 1.164 301 Y CB 0.622 38.839 38.460 -0.406 0.000 1.155 301 Y HN 0.620 nan 8.280 nan 0.000 0.478 302 Y N 7.212 127.010 120.300 -0.836 0.000 2.454 302 Y HA 0.198 4.617 4.550 -0.218 0.000 0.345 302 Y C 0.322 175.793 175.900 -0.715 0.000 0.970 302 Y CA -0.550 57.208 58.100 -0.570 0.000 1.204 302 Y CB 0.206 38.458 38.460 -0.348 0.000 1.122 302 Y HN 0.687 nan 8.280 nan 0.000 0.514 303 F N 1.381 121.267 119.950 -0.106 0.000 2.171 303 F HA -0.194 4.210 4.527 -0.204 0.000 0.300 303 F C 0.836 176.643 175.800 0.011 0.000 1.090 303 F CA 1.152 59.164 58.000 0.020 0.000 1.293 303 F CB -0.236 38.848 39.000 0.140 0.000 1.013 303 F HN 0.603 nan 8.300 nan 0.000 0.486 304 N N -1.431 117.393 118.700 0.207 0.000 3.593 304 N HA 0.063 4.673 4.740 -0.216 0.000 0.357 304 N C -0.054 175.506 175.510 0.083 0.000 1.518 304 N CA -0.402 52.711 53.050 0.105 0.000 0.823 304 N CB -0.030 38.521 38.487 0.108 0.000 2.346 304 N HN -0.065 nan 8.380 nan 0.000 0.521 305 K N -0.903 119.516 120.400 0.032 0.000 2.459 305 K HA 0.274 4.464 4.320 -0.216 0.000 0.193 305 K C 0.099 176.700 176.600 0.003 0.000 1.030 305 K CA 0.961 57.245 56.287 -0.005 0.000 1.026 305 K CB -0.264 32.215 32.500 -0.035 0.000 0.809 305 K HN 0.440 nan 8.250 nan 0.000 0.504 306 N N -0.608 118.104 118.700 0.019 0.000 2.510 306 N HA 0.105 4.715 4.740 -0.216 0.000 0.186 306 N C -0.142 175.340 175.510 -0.047 0.000 1.051 306 N CA -0.168 52.834 53.050 -0.080 0.000 0.877 306 N CB 0.346 38.790 38.487 -0.072 0.000 1.183 306 N HN 0.028 nan 8.380 nan 0.000 0.443 307 M N 0.543 120.224 119.600 0.136 0.000 2.705 307 M HA 0.497 4.847 4.480 -0.216 0.000 0.311 307 M C -1.360 175.149 176.300 0.348 0.000 1.214 307 M CA -0.587 54.868 55.300 0.258 0.000 0.920 307 M CB 1.796 34.571 32.600 0.292 0.000 1.687 307 M HN 0.105 nan 8.290 nan 0.000 0.481 308 S N 0.012 115.945 115.700 0.389 0.000 2.712 308 S HA 0.677 5.017 4.470 -0.216 0.000 0.279 308 S C -1.071 173.634 174.600 0.176 0.000 1.025 308 S CA -0.457 57.859 58.200 0.194 0.000 0.861 308 S CB 0.334 63.480 63.200 -0.090 0.000 1.091 308 S HN 1.149 nan 8.310 nan 0.000 0.457 309 T N -0.742 113.851 114.554 0.064 0.000 2.865 309 T HA 0.907 5.127 4.350 -0.216 0.000 0.294 309 T C -1.209 173.490 174.700 -0.001 0.000 1.119 309 T CA -0.717 61.381 62.100 -0.003 0.000 1.007 309 T CB 1.447 70.352 68.868 0.061 0.000 1.225 309 T HN 2.075 nan 8.240 nan 0.000 0.515 310 Y N -1.898 118.390 120.300 -0.020 0.000 2.592 310 Y HA 0.736 5.156 4.550 -0.216 0.000 0.334 310 Y C -2.001 173.907 175.900 0.014 0.000 1.136 310 Y CA -1.648 56.430 58.100 -0.036 0.000 1.042 310 Y CB 0.779 39.192 38.460 -0.079 0.000 1.325 310 Y HN 0.559 nan 8.280 nan 0.000 0.457 311 V N 2.571 122.626 119.914 0.236 0.000 2.444 311 V HA 0.409 4.400 4.120 -0.216 0.000 0.294 311 V C -1.245 174.997 176.094 0.246 0.000 1.022 311 V CA -0.386 62.036 62.300 0.205 0.000 0.850 311 V CB 1.419 33.311 31.823 0.114 0.000 0.992 311 V HN 0.800 nan 8.190 nan 0.000 0.426 312 D N 3.166 123.728 120.400 0.270 0.000 2.408 312 D HA 0.378 4.888 4.640 -0.216 0.000 0.243 312 D C -1.538 174.978 176.300 0.360 0.000 1.075 312 D CA -0.243 53.897 54.000 0.232 0.000 0.832 312 D CB 1.457 42.291 40.800 0.057 0.000 1.162 312 D HN 0.434 nan 8.370 nan 0.000 0.515 313 Y N 5.330 125.717 120.300 0.146 0.000 2.326 313 Y HA 0.416 4.836 4.550 -0.217 0.000 0.331 313 Y C -1.250 174.650 175.900 -0.000 0.000 0.962 313 Y CA -1.266 56.891 58.100 0.096 0.000 1.167 313 Y CB 0.650 39.155 38.460 0.076 0.000 1.148 313 Y HN 0.237 nan 8.280 nan 0.000 0.463 314 I N 8.294 128.594 120.570 -0.450 0.000 2.312 314 I HA 0.261 4.302 4.170 -0.216 0.000 0.290 314 I C -0.135 175.507 176.117 -0.792 0.000 1.008 314 I CA -0.665 60.187 61.300 -0.745 0.000 1.226 314 I CB 1.001 38.302 38.000 -1.165 0.000 1.371 314 I HN 0.599 nan 8.210 nan 0.000 0.468 315 I N 6.028 126.252 120.570 -0.577 0.000 2.256 315 I HA 0.121 4.161 4.170 -0.216 0.000 0.294 315 I C 0.653 176.702 176.117 -0.112 0.000 1.127 315 I CA -0.353 60.747 61.300 -0.335 0.000 1.247 315 I CB -0.125 37.792 38.000 -0.137 0.000 1.460 315 I HN 0.430 nan 8.210 nan 0.000 0.511 316 N N 5.232 123.849 118.700 -0.138 0.000 2.438 316 N HA -0.010 4.600 4.740 -0.216 0.000 0.267 316 N C 0.811 176.340 175.510 0.032 0.000 1.222 316 N CA 0.267 53.283 53.050 -0.057 0.000 0.930 316 N CB 0.865 39.326 38.487 -0.043 0.000 1.083 316 N HN 0.403 nan 8.380 nan 0.000 0.476 317 Q N 2.368 122.198 119.800 0.050 0.000 2.403 317 Q HA 0.175 4.385 4.340 -0.216 0.000 0.203 317 Q C 0.113 176.141 176.000 0.046 0.000 0.932 317 Q CA 0.020 55.867 55.803 0.073 0.000 0.945 317 Q CB 0.400 29.179 28.738 0.067 0.000 1.045 317 Q HN 0.585 nan 8.270 nan 0.000 0.511 318 I N 2.992 123.583 120.570 0.035 0.000 2.634 318 I HA -0.018 4.023 4.170 -0.216 0.000 0.284 318 I C 0.802 176.948 176.117 0.048 0.000 1.124 318 I CA -0.080 61.243 61.300 0.038 0.000 1.417 318 I CB 0.471 38.497 38.000 0.042 0.000 1.396 318 I HN 0.136 nan 8.210 nan 0.000 0.571 319 D N 3.532 123.961 120.400 0.049 0.000 2.440 319 D HA 0.125 4.635 4.640 -0.216 0.000 0.258 319 D C 0.679 177.014 176.300 0.057 0.000 1.092 319 D CA -0.433 53.599 54.000 0.053 0.000 1.016 319 D CB 1.141 41.972 40.800 0.052 0.000 1.141 319 D HN 0.460 nan 8.370 nan 0.000 0.552 320 S N -0.966 114.769 115.700 0.059 0.000 2.603 320 S HA -0.091 4.249 4.470 -0.216 0.000 0.229 320 S C 0.479 175.131 174.600 0.086 0.000 0.972 320 S CA 0.271 58.512 58.200 0.069 0.000 0.935 320 S CB -0.161 63.076 63.200 0.062 0.000 0.769 320 S HN 0.393 nan 8.310 nan 0.000 0.536 321 D N 1.915 122.361 120.400 0.077 0.000 2.342 321 D HA 0.134 4.644 4.640 -0.216 0.000 0.221 321 D C 0.096 176.459 176.300 0.105 0.000 1.101 321 D CA -0.095 53.955 54.000 0.082 0.000 0.837 321 D CB -0.421 40.413 40.800 0.057 0.000 0.938 321 D HN 0.402 nan 8.370 nan 0.000 0.508 322 N N 1.839 120.602 118.700 0.105 0.000 2.359 322 N HA -0.105 4.506 4.740 -0.216 0.000 0.261 322 N C 1.070 176.674 175.510 0.157 0.000 1.267 322 N CA 0.225 53.332 53.050 0.094 0.000 0.864 322 N CB 0.711 39.230 38.487 0.053 0.000 1.063 322 N HN -0.130 nan 8.380 nan 0.000 0.474 323 K N 3.775 124.256 120.400 0.136 0.000 2.362 323 K HA -0.032 4.158 4.320 -0.216 0.000 0.200 323 K C 1.342 178.059 176.600 0.196 0.000 1.046 323 K CA 0.717 57.121 56.287 0.196 0.000 0.952 323 K CB 0.181 32.750 32.500 0.115 0.000 0.753 323 K HN 0.630 nan 8.250 nan 0.000 0.466 324 L N -1.009 120.235 121.223 0.035 0.000 2.590 324 L HA 0.139 4.349 4.340 -0.216 0.000 0.227 324 L C 0.974 177.631 176.870 -0.354 0.000 1.099 324 L CA 0.449 55.224 54.840 -0.109 0.000 0.872 324 L CB 0.205 42.218 42.059 -0.077 0.000 1.088 324 L HN 0.328 nan 8.230 nan 0.000 0.479 325 G N 0.490 109.100 108.800 -0.317 0.000 2.141 325 G HA2 -0.230 3.600 3.960 -0.216 0.000 0.231 325 G HA3 -0.230 3.600 3.960 -0.216 0.000 0.231 325 G C 0.235 175.016 174.900 -0.197 0.000 0.984 325 G CA -0.068 44.779 45.100 -0.421 0.000 0.660 325 G HN 0.041 nan 8.290 nan 0.000 0.525 326 V N 1.407 121.253 119.914 -0.113 0.000 2.557 326 V HA 0.404 4.394 4.120 -0.216 0.000 0.301 326 V C 1.814 177.892 176.094 -0.027 0.000 1.026 326 V CA 0.581 62.844 62.300 -0.061 0.000 1.137 326 V CB 0.554 32.363 31.823 -0.024 0.000 0.917 326 V HN 0.992 nan 8.190 nan 0.000 0.484 327 G N 3.953 112.737 108.800 -0.026 0.000 2.368 327 G HA2 0.196 4.026 3.960 -0.216 0.000 0.233 327 G HA3 0.196 4.026 3.960 -0.216 0.000 0.233 327 G C 0.861 175.783 174.900 0.037 0.000 1.267 327 G CA 0.284 45.385 45.100 0.002 0.000 0.873 327 G HN 1.143 nan 8.290 nan 0.000 0.539 328 S N 0.063 115.789 115.700 0.043 0.000 2.603 328 S HA 0.179 4.519 4.470 -0.216 0.000 0.232 328 S C 0.153 174.784 174.600 0.050 0.000 1.016 328 S CA -0.348 57.882 58.200 0.050 0.000 0.976 328 S CB 0.575 63.805 63.200 0.050 0.000 0.921 328 S HN 0.470 nan 8.310 nan 0.000 0.516 329 D N 2.524 122.956 120.400 0.053 0.000 2.348 329 D HA 0.457 4.968 4.640 -0.216 0.000 0.249 329 D C -0.621 175.705 176.300 0.045 0.000 1.110 329 D CA -0.145 53.888 54.000 0.055 0.000 0.967 329 D CB 0.816 41.654 40.800 0.063 0.000 1.139 329 D HN 0.134 nan 8.370 nan 0.000 0.466 330 D N -0.465 119.963 120.400 0.046 0.000 2.312 330 D HA 0.431 4.941 4.640 -0.216 0.000 0.248 330 D C -0.351 175.988 176.300 0.064 0.000 1.086 330 D CA 0.163 54.167 54.000 0.007 0.000 0.948 330 D CB 0.898 41.736 40.800 0.062 0.000 1.162 330 D HN 0.027 nan 8.370 nan 0.000 0.446 331 T N 0.106 114.666 114.554 0.010 0.000 2.991 331 T HA 0.413 4.634 4.350 -0.216 0.000 0.303 331 T C -0.675 174.148 174.700 0.205 0.000 1.015 331 T CA -0.613 61.534 62.100 0.078 0.000 1.007 331 T CB 1.380 70.212 68.868 -0.059 0.000 1.034 331 T HN -0.010 nan 8.240 nan 0.000 0.446 332 V N 2.416 122.539 119.914 0.348 0.000 2.483 332 V HA 0.845 4.835 4.120 -0.216 0.000 0.295 332 V C 0.063 176.383 176.094 0.377 0.000 1.035 332 V CA -0.788 61.766 62.300 0.424 0.000 0.896 332 V CB 1.533 33.554 31.823 0.329 0.000 0.986 332 V HN 1.089 nan 8.190 nan 0.000 0.447 333 A N 4.548 127.560 122.820 0.320 0.000 2.331 333 A HA 0.853 5.043 4.320 -0.216 0.000 0.320 333 A C -0.909 176.832 177.584 0.261 0.000 1.138 333 A CA -0.528 51.638 52.037 0.215 0.000 0.790 333 A CB 1.533 20.477 19.000 -0.094 0.000 1.206 333 A HN 0.648 nan 8.150 nan 0.000 0.470 334 V N 1.958 122.036 119.914 0.274 0.000 2.448 334 V HA 0.761 4.751 4.120 -0.216 0.000 0.295 334 V C 0.588 176.638 176.094 -0.074 0.000 1.025 334 V CA 0.018 62.393 62.300 0.126 0.000 0.859 334 V CB 1.652 33.629 31.823 0.257 0.000 0.988 334 V HN 1.212 nan 8.190 nan 0.000 0.431 335 G N 3.740 112.238 108.800 -0.505 0.000 2.571 335 G HA2 0.770 4.600 3.960 -0.216 0.000 0.304 335 G HA3 0.770 4.600 3.960 -0.216 0.000 0.304 335 G C -1.514 173.071 174.900 -0.524 0.000 1.314 335 G CA -0.550 44.132 45.100 -0.697 0.000 0.975 335 G HN 0.727 nan 8.290 nan 0.000 0.485 336 I N 2.044 122.477 120.570 -0.229 0.000 2.476 336 I HA 0.524 4.564 4.170 -0.216 0.000 0.281 336 I C -1.301 174.818 176.117 0.004 0.000 1.040 336 I CA -0.780 60.480 61.300 -0.067 0.000 1.094 336 I CB 1.518 39.518 38.000 -0.001 0.000 1.219 336 I HN 0.191 nan 8.210 nan 0.000 0.450 337 V N 8.254 128.208 119.914 0.067 0.000 2.378 337 V HA 0.322 4.312 4.120 -0.216 0.000 0.288 337 V C -0.708 175.482 176.094 0.161 0.000 1.016 337 V CA -0.557 61.802 62.300 0.100 0.000 0.840 337 V CB 1.450 33.350 31.823 0.128 0.000 0.994 337 V HN 0.620 nan 8.190 nan 0.000 0.431 338 Y N 5.279 125.611 120.300 0.053 0.000 2.376 338 Y HA 0.724 5.260 4.550 -0.023 0.000 0.325 338 Y C 0.021 175.978 175.900 0.094 0.000 1.199 338 Y CA -0.298 57.853 58.100 0.084 0.000 1.206 338 Y CB 1.475 39.981 38.460 0.075 0.000 1.229 338 Y HN 0.735 nan 8.280 nan 0.000 0.480 339 Q N 5.016 124.305 119.800 -0.852 0.000 2.479 339 Q HA 0.453 4.663 4.340 -0.216 0.000 0.276 339 Q C -2.097 173.600 176.000 -0.506 0.000 0.989 339 Q CA -0.911 54.608 55.803 -0.474 0.000 0.864 339 Q CB 2.044 30.652 28.738 -0.217 0.000 1.444 339 Q HN 0.682 nan 8.270 nan 0.000 0.388 340 F N 0.000 119.825 119.950 -0.208 0.000 2.286 340 F HA 0.000 4.398 4.527 -0.214 0.000 0.279 340 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 340 F CB 0.000 39.042 39.000 0.070 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574