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_D DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.724 177.584 0.233 0.000 1.274 1 A CA 0.000 52.191 52.037 0.257 0.000 0.836 1 A CB 0.000 19.207 19.000 0.346 0.000 0.831 2 E N 3.055 123.353 120.200 0.164 0.000 2.238 2 E HA 0.259 4.609 4.350 0.002 0.000 0.264 2 E C 0.736 177.427 176.600 0.152 0.000 1.136 2 E CA 0.063 56.556 56.400 0.155 0.000 0.929 2 E CB 0.109 29.874 29.700 0.108 0.000 1.010 2 E HN 0.686 nan 8.360 nan 0.000 0.440 3 I N 2.416 123.098 120.570 0.186 0.000 3.883 3 I HA 0.269 4.440 4.170 0.002 0.000 0.326 3 I C -0.360 175.888 176.117 0.217 0.000 1.283 3 I CA -0.361 61.042 61.300 0.172 0.000 1.161 3 I CB 0.140 38.242 38.000 0.170 0.000 1.012 3 I HN 0.366 nan 8.210 nan 0.000 0.421 4 Y N 1.666 122.001 120.300 0.058 0.000 2.519 4 Y HA 0.551 5.102 4.550 0.002 0.000 0.336 4 Y C -1.670 174.255 175.900 0.041 0.000 1.089 4 Y CA -1.133 56.991 58.100 0.040 0.000 1.025 4 Y CB 1.524 40.001 38.460 0.028 0.000 1.318 4 Y HN 0.078 nan 8.280 nan 0.000 0.452 5 N N 4.770 123.153 118.700 -0.528 0.000 3.151 5 N HA 0.235 4.976 4.740 0.002 0.000 0.219 5 N C -2.338 172.935 175.510 -0.395 0.000 1.434 5 N CA -0.415 52.459 53.050 -0.293 0.000 0.767 5 N CB 0.570 38.998 38.487 -0.098 0.000 1.564 5 N HN 0.552 nan 8.380 nan 0.000 0.612 6 K N 1.504 121.655 120.400 -0.416 0.000 2.525 6 K HA 0.351 4.672 4.320 0.002 0.000 0.254 6 K C -0.874 175.710 176.600 -0.026 0.000 0.934 6 K CA -0.413 55.734 56.287 -0.232 0.000 0.802 6 K CB 1.452 33.761 32.500 -0.319 0.000 1.295 6 K HN 0.379 nan 8.250 nan 0.000 0.433 7 D N 1.031 121.429 120.400 -0.003 0.000 2.835 7 D HA -0.152 4.489 4.640 0.002 0.000 0.230 7 D C 0.741 177.074 176.300 0.055 0.000 1.130 7 D CA 1.764 55.786 54.000 0.037 0.000 0.738 7 D CB -1.212 39.625 40.800 0.062 0.000 1.090 7 D HN 1.018 nan 8.370 nan 0.000 0.433 8 G N -0.109 108.717 108.800 0.045 0.000 2.168 8 G HA2 -0.374 3.587 3.960 0.002 0.000 0.263 8 G HA3 -0.374 3.587 3.960 0.002 0.000 0.263 8 G C 0.098 175.050 174.900 0.087 0.000 0.977 8 G CA 0.478 45.614 45.100 0.059 0.000 0.659 8 G HN 0.662 nan 8.290 nan 0.000 0.533 9 N N 0.233 119.001 118.700 0.113 0.000 2.483 9 N HA 0.540 5.280 4.740 0.002 0.000 0.267 9 N C -0.359 175.283 175.510 0.220 0.000 0.998 9 N CA -0.673 52.476 53.050 0.165 0.000 0.918 9 N CB 0.743 39.341 38.487 0.185 0.000 1.215 9 N HN 0.584 nan 8.380 nan 0.000 0.500 10 K N 1.232 121.744 120.400 0.188 0.000 2.244 10 K HA 0.652 4.973 4.320 0.002 0.000 0.260 10 K C -1.274 175.462 176.600 0.227 0.000 0.951 10 K CA -0.866 55.546 56.287 0.209 0.000 0.826 10 K CB 1.722 34.296 32.500 0.124 0.000 1.108 10 K HN 0.066 nan 8.250 nan 0.000 0.433 11 V N 2.546 122.625 119.914 0.275 0.000 2.384 11 V HA 0.179 4.300 4.120 0.002 0.000 0.287 11 V C -0.951 175.280 176.094 0.229 0.000 1.020 11 V CA -0.623 61.800 62.300 0.205 0.000 0.850 11 V CB 1.417 33.290 31.823 0.084 0.000 0.987 11 V HN 0.884 nan 8.190 nan 0.000 0.436 12 D N 4.502 125.059 120.400 0.261 0.000 2.392 12 D HA 0.317 4.957 4.640 0.002 0.000 0.228 12 D C -0.782 175.757 176.300 0.399 0.000 1.074 12 D CA -0.390 53.781 54.000 0.285 0.000 0.838 12 D CB 1.665 42.602 40.800 0.229 0.000 1.067 12 D HN 0.370 nan 8.370 nan 0.000 0.511 13 L N 6.953 128.398 121.223 0.370 0.000 2.270 13 L HA 0.336 4.676 4.340 0.002 0.000 0.286 13 L C -1.113 176.025 176.870 0.448 0.000 1.059 13 L CA -0.506 54.572 54.840 0.398 0.000 0.839 13 L CB -0.218 42.047 42.059 0.344 0.000 1.221 13 L HN 0.330 nan 8.230 nan 0.000 0.431 14 Y N 3.126 123.495 120.300 0.115 0.000 2.654 14 Y HA 1.039 5.590 4.550 0.002 0.000 0.328 14 Y C 0.439 176.004 175.900 -0.559 0.000 1.174 14 Y CA -0.545 57.384 58.100 -0.286 0.000 1.293 14 Y CB 1.129 39.467 38.460 -0.202 0.000 1.464 14 Y HN 0.696 nan 8.280 nan 0.000 0.559 15 G N 0.212 108.504 108.800 -0.847 0.000 2.341 15 G HA2 0.458 4.419 3.960 0.002 0.000 0.293 15 G HA3 0.458 4.419 3.960 0.002 0.000 0.293 15 G C -2.199 172.431 174.900 -0.450 0.000 1.298 15 G CA -0.798 43.950 45.100 -0.586 0.000 0.868 15 G HN 1.133 nan 8.290 nan 0.000 0.540 16 K N -1.905 118.438 120.400 -0.096 0.000 2.639 16 K HA 0.721 5.042 4.320 0.002 0.000 0.279 16 K C -1.104 175.537 176.600 0.069 0.000 0.976 16 K CA -0.539 55.764 56.287 0.026 0.000 0.861 16 K CB 1.531 34.007 32.500 -0.039 0.000 1.436 16 K HN 1.856 nan 8.250 nan 0.000 0.400 17 A N 1.811 124.711 122.820 0.133 0.000 2.267 17 A HA 0.566 4.887 4.320 0.002 0.000 0.315 17 A C -0.901 176.654 177.584 -0.050 0.000 1.297 17 A CA -0.739 51.322 52.037 0.039 0.000 0.865 17 A CB 0.939 19.999 19.000 0.100 0.000 1.165 17 A HN 0.376 nan 8.150 nan 0.000 0.513 18 V N 3.130 122.892 119.914 -0.254 0.000 2.293 18 V HA 0.484 4.605 4.120 0.002 0.000 0.275 18 V C 0.963 176.953 176.094 -0.174 0.000 1.021 18 V CA -0.301 61.833 62.300 -0.277 0.000 0.815 18 V CB 1.196 32.649 31.823 -0.616 0.000 1.025 18 V HN 1.020 nan 8.190 nan 0.000 0.448 19 G N 4.727 113.487 108.800 -0.066 0.000 2.358 19 G HA2 0.497 4.458 3.960 0.002 0.000 0.273 19 G HA3 0.497 4.458 3.960 0.002 0.000 0.273 19 G C -0.994 173.904 174.900 -0.002 0.000 1.215 19 G CA 0.013 45.100 45.100 -0.021 0.000 0.910 19 G HN 0.494 nan 8.290 nan 0.000 0.467 20 L N 1.939 123.191 121.223 0.048 0.000 2.434 20 L HA 0.757 5.098 4.340 0.002 0.000 0.260 20 L C -1.073 175.872 176.870 0.124 0.000 0.983 20 L CA -1.106 53.794 54.840 0.100 0.000 0.820 20 L CB 2.467 44.631 42.059 0.175 0.000 1.361 20 L HN 0.695 nan 8.230 nan 0.000 0.410 21 H N 2.135 121.243 119.070 0.063 0.000 2.954 21 H HA 0.621 5.178 4.556 0.002 0.000 0.361 21 H C -1.777 173.604 175.328 0.088 0.000 1.122 21 H CA -0.363 55.651 56.048 -0.057 0.000 1.217 21 H CB 1.348 30.978 29.762 -0.219 0.000 1.776 21 H HN 0.467 nan 8.280 nan 0.000 0.533 22 Y N 3.736 123.715 120.300 -0.534 0.000 2.360 22 Y HA 0.359 4.910 4.550 0.001 0.000 0.337 22 Y C -0.865 174.822 175.900 -0.355 0.000 1.039 22 Y CA -1.114 56.851 58.100 -0.225 0.000 1.109 22 Y CB 0.827 39.230 38.460 -0.096 0.000 1.201 22 Y HN 0.499 nan 8.280 nan 0.000 0.458 23 F N 1.708 121.839 119.950 0.302 0.000 2.445 23 F HA 0.589 5.117 4.527 0.002 0.000 0.348 23 F C -0.008 175.895 175.800 0.172 0.000 1.125 23 F CA -0.315 57.829 58.000 0.240 0.000 0.983 23 F CB 1.548 40.670 39.000 0.204 0.000 1.198 23 F HN 0.256 nan 8.300 nan 0.000 0.436 24 S N 1.713 117.588 115.700 0.292 0.000 2.579 24 S HA 0.457 4.928 4.470 0.002 0.000 0.272 24 S C -0.994 173.706 174.600 0.167 0.000 1.141 24 S CA -1.375 56.947 58.200 0.203 0.000 0.843 24 S CB 2.181 65.470 63.200 0.148 0.000 1.122 24 S HN 0.550 nan 8.310 nan 0.000 0.468 25 K N 0.703 121.183 120.400 0.133 0.000 2.258 25 K HA 0.643 4.964 4.320 0.002 0.000 0.264 25 K C 0.792 177.444 176.600 0.086 0.000 1.007 25 K CA -0.049 56.302 56.287 0.107 0.000 0.941 25 K CB -0.139 32.414 32.500 0.089 0.000 0.966 25 K HN 0.992 nan 8.250 nan 0.000 0.480 26 G N 1.618 110.464 108.800 0.076 0.000 2.645 26 G HA2 -0.351 3.610 3.960 0.002 0.000 0.246 26 G HA3 -0.351 3.610 3.960 0.002 0.000 0.246 26 G C 0.218 175.152 174.900 0.057 0.000 1.322 26 G CA 0.228 45.364 45.100 0.060 0.000 0.898 26 G HN 0.815 nan 8.290 nan 0.000 0.573 27 N N 1.977 120.702 118.700 0.042 0.000 2.609 27 N HA 0.156 4.897 4.740 0.002 0.000 0.190 27 N C 2.019 177.546 175.510 0.028 0.000 1.157 27 N CA 2.010 55.079 53.050 0.032 0.000 0.918 27 N CB -0.845 37.654 38.487 0.021 0.000 0.978 27 N HN 2.150 nan 8.380 nan 0.000 0.448 28 G N 0.619 109.443 108.800 0.040 0.000 2.153 28 G HA2 -0.334 3.627 3.960 0.002 0.000 0.252 28 G HA3 -0.334 3.627 3.960 0.002 0.000 0.252 28 G C 0.605 175.516 174.900 0.019 0.000 0.994 28 G CA 0.618 45.742 45.100 0.041 0.000 0.698 28 G HN 0.586 nan 8.290 nan 0.000 0.521 29 E N -0.293 119.914 120.200 0.012 0.000 2.318 29 E HA 0.042 4.392 4.350 0.002 0.000 0.193 29 E C 1.832 178.428 176.600 -0.007 0.000 0.998 29 E CA 0.598 56.995 56.400 -0.005 0.000 0.859 29 E CB -0.153 29.544 29.700 -0.004 0.000 0.812 29 E HN 0.569 nan 8.360 nan 0.000 0.492 30 N N 0.596 119.303 118.700 0.011 0.000 2.236 30 N HA -0.014 4.727 4.740 0.002 0.000 0.196 30 N C 0.137 175.660 175.510 0.022 0.000 1.114 30 N CA 0.111 53.169 53.050 0.014 0.000 0.859 30 N CB 0.512 39.016 38.487 0.029 0.000 0.982 30 N HN 0.069 nan 8.380 nan 0.000 0.493 31 S N -0.819 114.896 115.700 0.025 0.000 2.686 31 S HA 0.048 4.519 4.470 0.002 0.000 0.270 31 S C 1.025 175.638 174.600 0.022 0.000 1.194 31 S CA -0.668 57.556 58.200 0.041 0.000 0.990 31 S CB 0.518 63.753 63.200 0.059 0.000 1.029 31 S HN 0.270 nan 8.310 nan 0.000 0.560 32 Y N 0.792 121.025 120.300 -0.111 0.000 2.184 32 Y HA 0.221 4.772 4.550 0.002 0.000 0.290 32 Y C 2.012 177.794 175.900 -0.198 0.000 1.129 32 Y CA 1.846 59.836 58.100 -0.184 0.000 1.144 32 Y CB -0.807 37.462 38.460 -0.319 0.000 0.995 32 Y HN 0.736 nan 8.280 nan 0.000 0.513 33 G N -1.055 107.567 108.800 -0.296 0.000 3.079 33 G HA2 0.451 4.411 3.960 0.002 0.000 0.233 33 G HA3 0.451 4.411 3.960 0.002 0.000 0.233 33 G C 0.441 175.430 174.900 0.147 0.000 1.062 33 G CA 0.318 45.270 45.100 -0.246 0.000 0.809 33 G HN 0.912 nan 8.290 nan 0.000 0.535 34 G N -0.135 108.723 108.800 0.096 0.000 2.526 34 G HA2 -0.078 3.883 3.960 0.002 0.000 0.250 34 G HA3 -0.078 3.883 3.960 0.002 0.000 0.250 34 G C -1.064 173.938 174.900 0.169 0.000 1.289 34 G CA -0.153 45.014 45.100 0.112 0.000 0.947 34 G HN 0.760 nan 8.290 nan 0.000 0.517 35 N N 0.201 118.943 118.700 0.070 0.000 2.493 35 N HA 0.609 5.350 4.740 0.002 0.000 0.279 35 N C -0.076 175.346 175.510 -0.147 0.000 1.082 35 N CA 0.882 53.941 53.050 0.015 0.000 0.963 35 N CB 1.624 40.140 38.487 0.049 0.000 1.627 35 N HN 2.560 nan 8.380 nan 0.000 0.499 36 G N 2.032 110.588 108.800 -0.406 0.000 2.353 36 G HA2 -0.115 3.846 3.960 0.002 0.000 0.615 36 G HA3 -0.115 3.846 3.960 0.002 0.000 0.615 36 G C -1.332 173.060 174.900 -0.847 0.000 1.280 36 G CA -0.796 43.943 45.100 -0.601 0.000 1.000 36 G HN 0.640 nan 8.290 nan 0.000 0.516 37 D N -0.041 120.072 120.400 -0.479 0.000 2.533 37 D HA 0.345 4.986 4.640 0.002 0.000 0.236 37 D C 1.249 177.384 176.300 -0.275 0.000 1.137 37 D CA 0.397 54.251 54.000 -0.245 0.000 0.867 37 D CB 0.351 41.123 40.800 -0.046 0.000 1.170 37 D HN 0.327 nan 8.370 nan 0.000 0.474 38 M N 2.452 121.916 119.600 -0.228 0.000 2.625 38 M HA 0.075 4.556 4.480 0.002 0.000 0.396 38 M C -0.148 176.164 176.300 0.020 0.000 1.174 38 M CA -0.307 54.854 55.300 -0.232 0.000 0.898 38 M CB -0.224 32.045 32.600 -0.551 0.000 1.450 38 M HN 0.210 nan 8.290 nan 0.000 0.522 39 T N 2.504 117.085 114.554 0.044 0.000 2.946 39 T HA 0.236 4.587 4.350 0.002 0.000 0.311 39 T C -0.415 174.400 174.700 0.192 0.000 1.063 39 T CA 0.667 62.821 62.100 0.091 0.000 1.139 39 T CB 0.112 69.004 68.868 0.040 0.000 0.994 39 T HN 0.431 nan 8.240 nan 0.000 0.547 40 Y N -0.811 119.505 120.300 0.026 0.000 2.713 40 Y HA 0.715 5.266 4.550 0.002 0.000 0.335 40 Y C -1.145 174.805 175.900 0.084 0.000 1.222 40 Y CA -1.779 56.349 58.100 0.048 0.000 1.061 40 Y CB 0.685 39.154 38.460 0.016 0.000 1.314 40 Y HN 0.785 nan 8.280 nan 0.000 0.453 41 A N 2.002 124.933 122.820 0.186 0.000 2.479 41 A HA 0.973 5.294 4.320 0.002 0.000 0.296 41 A C -1.276 176.477 177.584 0.281 0.000 1.121 41 A CA -1.202 50.904 52.037 0.114 0.000 0.743 41 A CB 1.917 20.999 19.000 0.137 0.000 1.323 41 A HN 0.670 nan 8.150 nan 0.000 0.415 42 R N -0.505 120.104 120.500 0.182 0.000 2.807 42 R HA 0.794 5.135 4.340 0.002 0.000 0.276 42 R C -1.902 174.447 176.300 0.081 0.000 0.979 42 R CA -0.702 55.483 56.100 0.141 0.000 0.928 42 R CB 1.710 32.050 30.300 0.067 0.000 1.191 42 R HN 0.672 nan 8.270 nan 0.000 0.471 43 L N -0.643 120.574 121.223 -0.010 0.000 2.465 43 L HA 0.814 5.155 4.340 0.002 0.000 0.257 43 L C -0.740 175.836 176.870 -0.489 0.000 0.988 43 L CA -0.037 54.738 54.840 -0.107 0.000 0.827 43 L CB 2.485 44.681 42.059 0.228 0.000 1.397 43 L HN 0.801 nan 8.230 nan 0.000 0.410 44 G N 1.781 110.223 108.800 -0.596 0.000 2.349 44 G HA2 0.550 4.511 3.960 0.002 0.000 0.294 44 G HA3 0.550 4.511 3.960 0.002 0.000 0.294 44 G C -2.150 172.558 174.900 -0.320 0.000 1.380 44 G CA -0.109 44.579 45.100 -0.687 0.000 0.811 44 G HN 1.069 nan 8.290 nan 0.000 0.519 45 F N -0.790 119.225 119.950 0.109 0.000 2.588 45 F HA 0.789 5.317 4.527 0.002 0.000 0.314 45 F C -0.809 175.196 175.800 0.342 0.000 1.134 45 F CA -1.712 56.461 58.000 0.288 0.000 0.961 45 F CB 1.572 40.710 39.000 0.230 0.000 1.239 45 F HN 0.385 nan 8.300 nan 0.000 0.448 46 K N 2.954 123.692 120.400 0.564 0.000 2.263 46 K HA 0.654 4.975 4.320 0.002 0.000 0.272 46 K C -0.075 176.755 176.600 0.383 0.000 1.033 46 K CA -0.767 55.737 56.287 0.361 0.000 0.884 46 K CB 1.888 34.494 32.500 0.176 0.000 1.107 46 K HN 0.989 nan 8.250 nan 0.000 0.460 47 G N 2.239 111.276 108.800 0.395 0.000 2.372 47 G HA2 0.329 4.290 3.960 0.002 0.000 0.323 47 G HA3 0.329 4.290 3.960 0.002 0.000 0.323 47 G C -1.203 173.852 174.900 0.259 0.000 1.152 47 G CA -0.314 44.956 45.100 0.284 0.000 0.906 47 G HN 0.624 nan 8.290 nan 0.000 0.460 48 E N 0.791 121.117 120.200 0.209 0.000 2.274 48 E HA 0.491 4.842 4.350 0.002 0.000 0.269 48 E C -1.434 175.267 176.600 0.168 0.000 0.891 48 E CA -0.612 55.912 56.400 0.208 0.000 0.784 48 E CB 2.144 31.944 29.700 0.167 0.000 1.225 48 E HN 0.393 nan 8.360 nan 0.000 0.412 49 T N 3.333 117.987 114.554 0.168 0.000 2.848 49 T HA 0.264 4.615 4.350 0.002 0.000 0.285 49 T C -1.032 173.746 174.700 0.129 0.000 0.995 49 T CA -0.544 61.636 62.100 0.134 0.000 0.970 49 T CB 1.284 70.221 68.868 0.114 0.000 0.976 49 T HN 0.452 nan 8.240 nan 0.000 0.441 50 Q N 5.037 124.902 119.800 0.108 0.000 2.389 50 Q HA 0.312 4.652 4.340 0.002 0.000 0.244 50 Q C 1.121 177.174 176.000 0.090 0.000 1.056 50 Q CA -0.288 55.577 55.803 0.102 0.000 0.908 50 Q CB 0.961 29.750 28.738 0.086 0.000 1.273 50 Q HN 0.736 nan 8.270 nan 0.000 0.471 51 I N 1.461 122.087 120.570 0.093 0.000 2.493 51 I HA -0.264 3.907 4.170 0.002 0.000 0.254 51 I C 0.693 176.852 176.117 0.070 0.000 1.160 51 I CA 1.036 62.380 61.300 0.073 0.000 1.445 51 I CB -0.295 37.744 38.000 0.065 0.000 1.086 51 I HN 0.689 nan 8.210 nan 0.000 0.433 52 N N -2.849 115.902 118.700 0.086 0.000 3.505 52 N HA 0.050 4.791 4.740 0.002 0.000 0.349 52 N C 0.238 175.806 175.510 0.097 0.000 1.491 52 N CA -0.121 52.979 53.050 0.084 0.000 0.859 52 N CB 0.206 38.742 38.487 0.082 0.000 2.068 52 N HN -0.319 nan 8.380 nan 0.000 0.500 53 S N -0.914 114.844 115.700 0.096 0.000 2.382 53 S HA -0.041 4.430 4.470 0.002 0.000 0.228 53 S C 0.186 174.851 174.600 0.109 0.000 1.027 53 S CA 1.532 59.786 58.200 0.089 0.000 0.991 53 S CB -0.505 62.740 63.200 0.076 0.000 0.823 53 S HN 0.567 nan 8.310 nan 0.000 0.469 54 D N -0.370 120.129 120.400 0.165 0.000 2.423 54 D HA 0.198 4.838 4.640 0.002 0.000 0.212 54 D C -0.057 176.434 176.300 0.319 0.000 1.060 54 D CA 0.047 54.170 54.000 0.206 0.000 0.872 54 D CB 0.126 41.069 40.800 0.238 0.000 1.012 54 D HN 0.205 nan 8.370 nan 0.000 0.503 55 L N 1.274 122.668 121.223 0.285 0.000 2.282 55 L HA 0.341 4.682 4.340 0.002 0.000 0.288 55 L C -0.535 176.447 176.870 0.187 0.000 1.033 55 L CA 0.206 55.195 54.840 0.248 0.000 0.807 55 L CB 1.751 43.884 42.059 0.123 0.000 1.209 55 L HN -0.293 nan 8.230 nan 0.000 0.423 56 T N 3.781 118.464 114.554 0.215 0.000 2.841 56 T HA 0.679 5.030 4.350 0.002 0.000 0.285 56 T C -0.059 174.808 174.700 0.277 0.000 0.991 56 T CA -0.532 61.700 62.100 0.220 0.000 0.966 56 T CB 1.426 70.423 68.868 0.214 0.000 0.962 56 T HN 0.762 nan 8.240 nan 0.000 0.438 57 G N 2.339 111.275 108.800 0.226 0.000 2.371 57 G HA2 0.686 4.647 3.960 0.002 0.000 0.326 57 G HA3 0.686 4.647 3.960 0.002 0.000 0.326 57 G C -1.332 173.735 174.900 0.278 0.000 1.127 57 G CA -0.662 44.549 45.100 0.185 0.000 0.885 57 G HN 0.721 nan 8.290 nan 0.000 0.477 58 Y N -0.731 119.657 120.300 0.147 0.000 2.597 58 Y HA 0.826 5.377 4.550 0.002 0.000 0.340 58 Y C -0.009 175.988 175.900 0.161 0.000 1.097 58 Y CA -1.400 56.792 58.100 0.153 0.000 1.037 58 Y CB 1.514 40.070 38.460 0.160 0.000 1.305 58 Y HN 0.858 nan 8.280 nan 0.000 0.463 59 G N 0.900 109.859 108.800 0.265 0.000 2.690 59 G HA2 0.557 4.518 3.960 0.002 0.000 0.293 59 G HA3 0.557 4.518 3.960 0.002 0.000 0.293 59 G C -2.428 172.535 174.900 0.106 0.000 1.399 59 G CA -0.982 44.205 45.100 0.143 0.000 0.890 59 G HN 0.854 nan 8.290 nan 0.000 0.485 60 Q N -0.542 119.092 119.800 -0.276 0.000 2.391 60 Q HA 0.554 4.895 4.340 0.002 0.000 0.279 60 Q C -2.356 173.305 176.000 -0.564 0.000 1.028 60 Q CA -0.950 54.584 55.803 -0.448 0.000 0.836 60 Q CB 2.973 31.398 28.738 -0.522 0.000 1.414 60 Q HN 0.674 nan 8.270 nan 0.000 0.397 61 W N 3.149 123.887 121.300 -0.937 0.000 3.259 61 W HA 0.512 5.172 4.660 0.001 0.000 0.331 61 W C -1.982 174.269 176.519 -0.446 0.000 1.144 61 W CA -0.251 56.680 57.345 -0.690 0.000 1.227 61 W CB 1.505 30.477 29.460 -0.812 0.000 1.371 61 W HN 0.662 nan 8.180 nan 0.000 0.491 62 E N 5.535 125.127 120.200 -1.014 0.000 2.260 62 E HA 0.276 4.627 4.350 0.002 0.000 0.266 62 E C -2.189 173.841 176.600 -0.950 0.000 0.887 62 E CA -0.727 55.138 56.400 -0.890 0.000 0.777 62 E CB 1.763 31.271 29.700 -0.320 0.000 1.205 62 E HN 0.513 nan 8.360 nan 0.000 0.414 63 Y N 3.203 122.827 120.300 -1.127 0.000 2.549 63 Y HA 0.476 5.027 4.550 0.002 0.000 0.339 63 Y C -0.888 174.699 175.900 -0.521 0.000 1.053 63 Y CA -0.845 56.765 58.100 -0.817 0.000 1.105 63 Y CB 1.802 39.757 38.460 -0.842 0.000 1.258 63 Y HN 0.599 nan 8.280 nan 0.000 0.478 64 N N 2.969 121.161 118.700 -0.847 0.000 2.531 64 N HA 0.329 5.070 4.740 0.002 0.000 0.268 64 N C -2.210 173.051 175.510 -0.416 0.000 1.023 64 N CA -0.343 52.445 53.050 -0.437 0.000 0.896 64 N CB 0.357 38.606 38.487 -0.396 0.000 1.233 64 N HN 0.372 nan 8.380 nan 0.000 0.512 65 F N 1.909 121.937 119.950 0.130 0.000 2.391 65 F HA 0.357 4.885 4.527 0.002 0.000 0.359 65 F C 0.772 176.651 175.800 0.132 0.000 1.122 65 F CA -0.682 57.422 58.000 0.173 0.000 1.120 65 F CB 1.098 40.217 39.000 0.199 0.000 1.142 65 F HN 0.221 nan 8.300 nan 0.000 0.483 66 Q N 1.759 121.689 119.800 0.217 0.000 2.373 66 Q HA 0.261 4.602 4.340 0.002 0.000 0.255 66 Q C 0.933 177.032 176.000 0.165 0.000 0.980 66 Q CA 0.160 56.058 55.803 0.158 0.000 0.882 66 Q CB 1.529 30.300 28.738 0.054 0.000 1.249 66 Q HN 0.952 nan 8.270 nan 0.000 0.438 67 G N 1.351 110.232 108.800 0.135 0.000 3.228 67 G HA2 -0.071 3.890 3.960 0.002 0.000 0.245 67 G HA3 -0.071 3.890 3.960 0.002 0.000 0.245 67 G C 0.481 175.413 174.900 0.053 0.000 1.051 67 G CA -0.201 44.954 45.100 0.092 0.000 0.809 67 G HN 0.593 nan 8.290 nan 0.000 0.531 68 N N 0.235 118.957 118.700 0.037 0.000 2.235 68 N HA 0.091 4.832 4.740 0.002 0.000 0.209 68 N C -0.188 175.321 175.510 -0.000 0.000 1.122 68 N CA -0.511 52.541 53.050 0.004 0.000 0.845 68 N CB -0.037 38.430 38.487 -0.033 0.000 1.004 68 N HN -0.034 nan 8.380 nan 0.000 0.499 69 N N 0.405 119.115 118.700 0.016 0.000 2.476 69 N HA 0.190 4.931 4.740 0.002 0.000 0.275 69 N C 0.254 175.774 175.510 0.017 0.000 1.190 69 N CA -0.385 52.673 53.050 0.013 0.000 0.977 69 N CB 1.465 39.966 38.487 0.023 0.000 1.200 69 N HN 0.316 nan 8.380 nan 0.000 0.515 70 S N -0.391 115.316 115.700 0.013 0.000 2.652 70 S HA 0.203 4.674 4.470 0.002 0.000 0.267 70 S C 0.493 175.105 174.600 0.019 0.000 1.201 70 S CA -0.325 57.883 58.200 0.013 0.000 0.996 70 S CB 0.585 63.790 63.200 0.008 0.000 1.054 70 S HN 0.527 nan 8.310 nan 0.000 0.561 71 E N -0.107 120.102 120.200 0.016 0.000 2.444 71 E HA 0.222 4.572 4.350 0.002 0.000 0.191 71 E C 1.035 177.644 176.600 0.016 0.000 1.041 71 E CA -0.063 56.348 56.400 0.018 0.000 0.883 71 E CB 0.175 29.883 29.700 0.014 0.000 1.024 71 E HN 0.699 nan 8.360 nan 0.000 0.470 72 G N 1.032 109.840 108.800 0.013 0.000 3.137 72 G HA2 0.239 4.200 3.960 0.002 0.000 0.163 72 G HA3 0.239 4.200 3.960 0.002 0.000 0.163 72 G C 1.143 176.050 174.900 0.012 0.000 1.602 72 G CA 0.305 45.411 45.100 0.010 0.000 1.067 72 G HN 0.170 nan 8.290 nan 0.000 0.568 73 A N 0.377 123.202 122.820 0.008 0.000 1.930 73 A HA -0.008 4.313 4.320 0.002 0.000 0.217 73 A C 1.747 179.336 177.584 0.009 0.000 1.175 73 A CA 2.236 54.277 52.037 0.007 0.000 0.627 73 A CB -0.484 18.518 19.000 0.003 0.000 0.815 73 A HN 0.544 nan 8.150 nan 0.000 0.443 74 D N -0.217 120.188 120.400 0.007 0.000 2.370 74 D HA 0.349 4.990 4.640 0.002 0.000 0.230 74 D C 1.266 177.575 176.300 0.015 0.000 1.143 74 D CA 0.617 54.621 54.000 0.006 0.000 0.834 74 D CB -0.291 40.508 40.800 -0.002 0.000 0.944 74 D HN 0.304 nan 8.370 nan 0.000 0.504 75 A N 0.550 123.385 122.820 0.025 0.000 2.032 75 A HA -0.233 4.088 4.320 0.002 0.000 0.221 75 A C 2.089 179.707 177.584 0.057 0.000 1.165 75 A CA 1.237 53.299 52.037 0.042 0.000 0.645 75 A CB -0.217 18.811 19.000 0.046 0.000 0.807 75 A HN 0.130 nan 8.150 nan 0.000 0.453 76 Q N -0.478 119.349 119.800 0.045 0.000 2.402 76 Q HA 0.032 4.373 4.340 0.002 0.000 0.206 76 Q C 0.206 176.218 176.000 0.021 0.000 0.919 76 Q CA 0.423 56.257 55.803 0.051 0.000 0.923 76 Q CB -0.661 28.104 28.738 0.044 0.000 1.048 76 Q HN 0.522 nan 8.270 nan 0.000 0.515 77 T N 1.320 115.876 114.554 0.003 0.000 2.704 77 T HA 0.192 4.543 4.350 0.002 0.000 0.271 77 T C 1.142 175.818 174.700 -0.040 0.000 1.000 77 T CA 1.216 63.302 62.100 -0.023 0.000 1.216 77 T CB -0.041 68.811 68.868 -0.027 0.000 0.961 77 T HN 0.589 nan 8.240 nan 0.000 0.515 78 G N 4.056 112.814 108.800 -0.071 0.000 2.259 78 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 78 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 78 G C 0.168 174.971 174.900 -0.161 0.000 1.001 78 G CA -0.646 44.388 45.100 -0.110 0.000 0.627 78 G HN 0.625 nan 8.290 nan 0.000 0.501 79 N N 2.010 120.630 118.700 -0.132 0.000 2.492 79 N HA 0.525 5.266 4.740 0.002 0.000 0.260 79 N C 0.269 175.543 175.510 -0.393 0.000 1.215 79 N CA 0.996 53.894 53.050 -0.252 0.000 0.923 79 N CB 0.833 39.303 38.487 -0.029 0.000 1.092 79 N HN 0.940 nan 8.380 nan 0.000 0.448 80 K N -1.666 118.225 120.400 -0.848 0.000 2.703 80 K HA 0.246 4.567 4.320 0.002 0.000 0.285 80 K C -1.577 174.415 176.600 -1.013 0.000 1.014 80 K CA -0.813 55.062 56.287 -0.687 0.000 0.858 80 K CB 0.182 32.444 32.500 -0.397 0.000 1.467 80 K HN 0.225 nan 8.250 nan 0.000 0.383 81 T N 2.229 116.512 114.554 -0.453 0.000 2.749 81 T HA 0.234 4.585 4.350 0.002 0.000 0.295 81 T C 0.932 175.459 174.700 -0.287 0.000 0.936 81 T CA -0.416 61.532 62.100 -0.253 0.000 1.060 81 T CB 0.920 69.867 68.868 0.131 0.000 0.904 81 T HN 0.492 nan 8.240 nan 0.000 0.500 82 R N 2.151 122.438 120.500 -0.354 0.000 2.090 82 R HA 0.304 4.645 4.340 0.002 0.000 0.219 82 R C 0.182 176.348 176.300 -0.224 0.000 1.100 82 R CA 0.658 56.580 56.100 -0.296 0.000 0.991 82 R CB 0.156 30.281 30.300 -0.293 0.000 0.893 82 R HN 0.445 nan 8.270 nan 0.000 0.443 83 L N -0.699 120.406 121.223 -0.198 0.000 2.388 83 L HA 0.702 5.043 4.340 0.002 0.000 0.264 83 L C -1.307 175.535 176.870 -0.046 0.000 0.998 83 L CA -1.057 53.745 54.840 -0.063 0.000 0.817 83 L CB 2.458 44.526 42.059 0.014 0.000 1.338 83 L HN -0.014 nan 8.230 nan 0.000 0.414 84 A N 3.156 126.016 122.820 0.066 0.000 2.483 84 A HA 0.662 4.983 4.320 0.002 0.000 0.298 84 A C -1.255 176.398 177.584 0.116 0.000 1.052 84 A CA -0.395 51.674 52.037 0.054 0.000 0.978 84 A CB 0.272 19.375 19.000 0.171 0.000 1.506 84 A HN 0.627 nan 8.150 nan 0.000 0.388 85 F N -0.439 119.536 119.950 0.042 0.000 2.741 85 F HA 0.962 5.490 4.527 0.002 0.000 0.313 85 F C -0.352 175.474 175.800 0.043 0.000 1.153 85 F CA -0.772 57.237 58.000 0.015 0.000 0.931 85 F CB 1.004 39.991 39.000 -0.021 0.000 1.335 85 F HN 1.155 nan 8.300 nan 0.000 0.460 86 A N 0.204 123.189 122.820 0.274 0.000 2.539 86 A HA 1.003 5.324 4.320 0.002 0.000 0.296 86 A C -0.666 176.863 177.584 -0.090 0.000 1.073 86 A CA -0.310 51.761 52.037 0.056 0.000 0.700 86 A CB 1.425 20.447 19.000 0.037 0.000 1.296 86 A HN 2.132 nan 8.150 nan 0.000 0.405 87 G N -0.781 107.679 108.800 -0.567 0.000 2.554 87 G HA2 0.607 4.567 3.960 0.002 0.000 0.306 87 G HA3 0.607 4.567 3.960 0.002 0.000 0.306 87 G C -2.040 172.519 174.900 -0.568 0.000 1.320 87 G CA -0.595 44.171 45.100 -0.557 0.000 0.800 87 G HN 0.930 nan 8.290 nan 0.000 0.481 88 L N -0.023 121.215 121.223 0.025 0.000 2.408 88 L HA 0.559 4.900 4.340 0.002 0.000 0.268 88 L C -0.496 176.649 176.870 0.458 0.000 0.986 88 L CA -0.856 54.140 54.840 0.261 0.000 0.820 88 L CB 2.633 44.807 42.059 0.192 0.000 1.303 88 L HN 0.396 nan 8.230 nan 0.000 0.411 89 K N 2.087 122.754 120.400 0.445 0.000 2.182 89 K HA 0.543 4.864 4.320 0.002 0.000 0.262 89 K C -1.593 175.214 176.600 0.346 0.000 0.957 89 K CA -0.761 55.722 56.287 0.328 0.000 0.842 89 K CB 2.127 34.752 32.500 0.209 0.000 1.099 89 K HN 0.301 nan 8.250 nan 0.000 0.438 90 Y N 2.345 122.733 120.300 0.146 0.000 2.329 90 Y HA 0.395 4.946 4.550 0.002 0.000 0.328 90 Y C 0.434 176.399 175.900 0.109 0.000 0.992 90 Y CA -0.460 57.715 58.100 0.126 0.000 1.151 90 Y CB 0.534 39.073 38.460 0.132 0.000 1.150 90 Y HN 0.948 nan 8.280 nan 0.000 0.450 91 A N 3.889 126.603 122.820 -0.178 0.000 5.273 91 A HA -0.350 3.971 4.320 0.002 0.000 0.350 91 A C 0.952 178.460 177.584 -0.126 0.000 1.652 91 A CA 2.380 54.258 52.037 -0.265 0.000 0.709 91 A CB -1.554 17.092 19.000 -0.590 0.000 1.486 91 A HN 0.729 nan 8.150 nan 0.000 0.411 92 D N -0.924 119.402 120.400 -0.123 0.000 2.462 92 D HA 0.381 5.022 4.640 0.002 0.000 0.221 92 D C 1.342 177.708 176.300 0.110 0.000 1.173 92 D CA 0.716 54.721 54.000 0.007 0.000 0.831 92 D CB 0.355 41.190 40.800 0.057 0.000 1.001 92 D HN 0.268 nan 8.370 nan 0.000 0.499 93 V N -0.199 119.761 119.914 0.076 0.000 2.649 93 V HA 0.274 4.395 4.120 0.002 0.000 0.248 93 V C 1.414 177.674 176.094 0.277 0.000 1.054 93 V CA 1.032 63.493 62.300 0.268 0.000 1.073 93 V CB -0.293 31.688 31.823 0.263 0.000 0.699 93 V HN 0.368 nan 8.190 nan 0.000 0.463 94 G N 0.239 109.121 108.800 0.137 0.000 2.353 94 G HA2 0.183 4.144 3.960 0.002 0.000 0.615 94 G HA3 0.183 4.144 3.960 0.002 0.000 0.615 94 G C -0.493 174.483 174.900 0.127 0.000 1.280 94 G CA -0.224 44.873 45.100 -0.004 0.000 1.000 94 G HN 0.911 nan 8.290 nan 0.000 0.516 95 S N -1.301 114.401 115.700 0.004 0.000 2.599 95 S HA 0.900 5.371 4.470 0.002 0.000 0.294 95 S C -1.065 173.737 174.600 0.336 0.000 1.094 95 S CA -0.408 57.913 58.200 0.201 0.000 0.931 95 S CB 2.535 65.814 63.200 0.132 0.000 1.093 95 S HN 2.060 nan 8.310 nan 0.000 0.488 96 F N 1.477 121.581 119.950 0.257 0.000 2.588 96 F HA 0.619 5.147 4.527 0.001 0.000 0.314 96 F C -2.124 173.796 175.800 0.199 0.000 1.134 96 F CA -0.414 57.735 58.000 0.247 0.000 0.961 96 F CB 1.591 40.748 39.000 0.262 0.000 1.239 96 F HN 0.939 nan 8.300 nan 0.000 0.448 97 D N 3.462 123.474 120.400 -0.646 0.000 2.602 97 D HA 0.423 5.064 4.640 0.002 0.000 0.236 97 D C -2.060 173.926 176.300 -0.524 0.000 1.209 97 D CA -0.560 53.178 54.000 -0.436 0.000 0.831 97 D CB 2.004 42.758 40.800 -0.077 0.000 1.478 97 D HN 0.500 nan 8.370 nan 0.000 0.438 98 Y N 0.002 120.127 120.300 -0.293 0.000 2.524 98 Y HA 0.672 5.223 4.550 0.001 0.000 0.347 98 Y C 0.166 176.091 175.900 0.042 0.000 1.005 98 Y CA 0.559 58.570 58.100 -0.149 0.000 1.025 98 Y CB 1.941 40.364 38.460 -0.061 0.000 1.275 98 Y HN 1.027 nan 8.280 nan 0.000 0.460 99 G N 3.702 112.012 108.800 -0.815 0.000 2.260 99 G HA2 0.004 3.965 3.960 0.002 0.000 0.250 99 G HA3 0.004 3.965 3.960 0.002 0.000 0.250 99 G C -1.675 173.041 174.900 -0.306 0.000 1.340 99 G CA -1.019 43.816 45.100 -0.440 0.000 1.056 99 G HN 0.748 nan 8.290 nan 0.000 0.471 100 R N 1.126 121.580 120.500 -0.076 0.000 2.205 100 R HA 0.534 4.875 4.340 0.002 0.000 0.342 100 R C -0.471 175.843 176.300 0.024 0.000 1.058 100 R CA -0.364 55.695 56.100 -0.070 0.000 0.904 100 R CB 0.011 30.277 30.300 -0.057 0.000 1.089 100 R HN 0.558 nan 8.270 nan 0.000 0.471 101 N N 2.461 121.099 118.700 -0.105 0.000 2.902 101 N HA 0.213 4.954 4.740 0.002 0.000 0.268 101 N C -1.496 173.919 175.510 -0.159 0.000 1.450 101 N CA -0.720 52.255 53.050 -0.126 0.000 0.819 101 N CB 0.734 38.977 38.487 -0.407 0.000 1.540 101 N HN 0.276 nan 8.380 nan 0.000 0.545 102 Y N 0.011 120.223 120.300 -0.148 0.000 2.397 102 Y HA 0.334 4.885 4.550 0.002 0.000 0.335 102 Y C 1.558 177.437 175.900 -0.035 0.000 1.213 102 Y CA 0.277 58.301 58.100 -0.125 0.000 1.391 102 Y CB 0.507 38.886 38.460 -0.136 0.000 1.293 102 Y HN 0.449 nan 8.280 nan 0.000 0.557 103 G N 0.844 109.745 108.800 0.169 0.000 2.467 103 G HA2 0.316 4.277 3.960 0.002 0.000 0.257 103 G HA3 0.316 4.277 3.960 0.002 0.000 0.257 103 G C 0.902 175.976 174.900 0.289 0.000 1.227 103 G CA -0.294 44.953 45.100 0.245 0.000 0.835 103 G HN 0.759 nan 8.290 nan 0.000 0.556 104 V N 1.401 121.471 119.914 0.260 0.000 2.324 104 V HA -0.202 3.919 4.120 0.002 0.000 0.250 104 V C 2.617 178.795 176.094 0.139 0.000 1.060 104 V CA 1.841 64.230 62.300 0.148 0.000 1.042 104 V CB -1.127 30.729 31.823 0.056 0.000 0.650 104 V HN 0.406 nan 8.190 nan 0.000 0.450 105 V N -0.603 119.410 119.914 0.165 0.000 3.078 105 V HA -0.188 3.933 4.120 0.002 0.000 0.265 105 V C 2.245 178.425 176.094 0.143 0.000 1.122 105 V CA 1.960 64.336 62.300 0.126 0.000 1.141 105 V CB -1.351 30.552 31.823 0.134 0.000 0.735 105 V HN 0.706 nan 8.190 nan 0.000 0.498 106 Y N 1.160 121.514 120.300 0.090 0.000 2.457 106 Y HA -0.112 4.439 4.550 0.001 0.000 0.292 106 Y C 2.147 178.051 175.900 0.006 0.000 1.125 106 Y CA 1.008 59.154 58.100 0.076 0.000 1.254 106 Y CB -0.088 38.477 38.460 0.175 0.000 1.012 106 Y HN 0.325 nan 8.280 nan 0.000 0.555 107 D N 0.250 120.661 120.400 0.017 0.000 2.172 107 D HA -0.251 4.390 4.640 0.002 0.000 0.196 107 D C 2.094 178.239 176.300 -0.259 0.000 0.999 107 D CA 1.558 55.506 54.000 -0.087 0.000 0.856 107 D CB -0.288 40.498 40.800 -0.024 0.000 0.934 107 D HN 0.521 nan 8.370 nan 0.000 0.453 108 A N 0.384 123.048 122.820 -0.261 0.000 1.844 108 A HA 0.032 4.353 4.320 0.002 0.000 0.212 108 A C 2.370 179.720 177.584 -0.391 0.000 1.221 108 A CA 0.281 52.081 52.037 -0.395 0.000 0.607 108 A CB -0.785 18.094 19.000 -0.201 0.000 0.878 108 A HN 0.155 nan 8.150 nan 0.000 0.451 109 L N 0.153 121.205 121.223 -0.284 0.000 2.189 109 L HA -0.190 4.151 4.340 0.002 0.000 0.214 109 L C 2.661 179.306 176.870 -0.375 0.000 1.097 109 L CA 0.906 55.597 54.840 -0.248 0.000 0.764 109 L CB -0.844 41.140 42.059 -0.125 0.000 0.900 109 L HN 0.531 nan 8.230 nan 0.000 0.436 110 G N -0.906 107.458 108.800 -0.728 0.000 2.475 110 G HA2 -0.312 3.649 3.960 0.002 0.000 0.220 110 G HA3 -0.312 3.649 3.960 0.002 0.000 0.220 110 G C 1.268 176.143 174.900 -0.043 0.000 1.125 110 G CA 0.518 45.230 45.100 -0.646 0.000 0.755 110 G HN 0.235 nan 8.290 nan 0.000 0.565 111 Y N 1.768 121.982 120.300 -0.143 0.000 2.114 111 Y HA -0.174 4.377 4.550 0.002 0.000 0.282 111 Y C 3.247 179.215 175.900 0.114 0.000 1.165 111 Y CA 1.514 59.630 58.100 0.027 0.000 1.148 111 Y CB -1.008 37.462 38.460 0.017 0.000 0.972 111 Y HN 0.357 nan 8.280 nan 0.000 0.504 112 T N -3.506 111.173 114.554 0.209 0.000 3.086 112 T HA 0.043 4.394 4.350 0.002 0.000 0.250 112 T C 0.663 175.419 174.700 0.093 0.000 1.074 112 T CA 0.293 62.491 62.100 0.163 0.000 0.988 112 T CB -0.146 68.795 68.868 0.122 0.000 0.988 112 T HN -0.031 nan 8.240 nan 0.000 0.530 113 D N 1.293 121.726 120.400 0.054 0.000 2.767 113 D HA 0.166 4.807 4.640 0.002 0.000 0.231 113 D C 0.757 177.063 176.300 0.010 0.000 1.105 113 D CA -0.074 53.958 54.000 0.054 0.000 1.024 113 D CB -0.162 40.696 40.800 0.097 0.000 1.123 113 D HN 0.268 nan 8.370 nan 0.000 0.470 114 M N 0.263 119.854 119.600 -0.014 0.000 2.279 114 M HA 0.133 4.614 4.480 0.002 0.000 0.299 114 M C 0.549 176.799 176.300 -0.082 0.000 0.970 114 M CA -0.118 55.119 55.300 -0.105 0.000 1.065 114 M CB 0.121 32.588 32.600 -0.222 0.000 1.669 114 M HN 0.076 nan 8.290 nan 0.000 0.582 115 L N 1.729 122.938 121.223 -0.023 0.000 2.492 115 L HA -0.033 4.308 4.340 0.002 0.000 0.280 115 L C -0.979 175.805 176.870 -0.143 0.000 1.240 115 L CA -0.821 54.000 54.840 -0.032 0.000 0.831 115 L CB -0.484 41.601 42.059 0.044 0.000 1.100 115 L HN -0.052 nan 8.230 nan 0.000 0.505 116 P HA -0.172 nan 4.420 nan 0.000 0.216 116 P C 0.837 177.707 177.300 -0.718 0.000 1.150 116 P CA 1.220 64.019 63.100 -0.503 0.000 0.837 116 P CB 0.381 31.820 31.700 -0.435 0.000 0.786 117 E N -2.865 117.031 120.200 -0.507 0.000 3.203 117 E HA 0.147 4.498 4.350 0.002 0.000 0.200 117 E C 0.783 177.124 176.600 -0.432 0.000 1.089 117 E CA 0.186 56.258 56.400 -0.546 0.000 1.430 117 E CB -0.408 28.840 29.700 -0.754 0.000 1.328 117 E HN -0.087 nan 8.360 nan 0.000 0.580 118 F N 0.768 120.721 119.950 0.004 0.000 2.415 118 F HA 0.658 5.186 4.527 0.002 0.000 0.220 118 F C 1.585 177.421 175.800 0.060 0.000 0.876 118 F CA 0.242 58.274 58.000 0.053 0.000 1.067 118 F CB -0.713 38.325 39.000 0.064 0.000 2.152 118 F HN 0.223 nan 8.300 nan 0.000 0.651 119 G N -0.950 108.072 108.800 0.372 0.000 2.796 119 G HA2 0.316 4.277 3.960 0.002 0.000 0.226 119 G HA3 0.316 4.277 3.960 0.002 0.000 0.226 119 G C 0.555 175.560 174.900 0.174 0.000 1.381 119 G CA -0.134 45.127 45.100 0.270 0.000 0.867 119 G HN 1.924 nan 8.290 nan 0.000 0.552 120 G N -1.155 107.711 108.800 0.111 0.000 2.305 120 G HA2 -0.161 3.800 3.960 0.002 0.000 0.287 120 G HA3 -0.161 3.800 3.960 0.002 0.000 0.287 120 G C 0.640 175.536 174.900 -0.007 0.000 1.036 120 G CA 1.344 46.484 45.100 0.067 0.000 0.887 120 G HN 1.324 nan 8.290 nan 0.000 0.505 121 D N -0.417 119.972 120.400 -0.018 0.000 2.178 121 D HA -0.013 4.628 4.640 0.002 0.000 0.201 121 D C 2.595 178.651 176.300 -0.406 0.000 0.980 121 D CA 1.876 55.806 54.000 -0.117 0.000 0.842 121 D CB -0.038 40.767 40.800 0.008 0.000 0.948 121 D HN 0.625 nan 8.370 nan 0.000 0.472 122 T N -2.464 111.921 114.554 -0.281 0.000 3.188 122 T HA 0.387 4.738 4.350 0.002 0.000 0.250 122 T C 0.878 175.448 174.700 -0.217 0.000 1.077 122 T CA -0.243 61.684 62.100 -0.289 0.000 0.967 122 T CB 0.194 69.018 68.868 -0.072 0.000 1.006 122 T HN 0.054 nan 8.240 nan 0.000 0.552 123 A N 1.260 123.950 122.820 -0.218 0.000 3.175 123 A HA 0.579 4.900 4.320 0.002 0.000 0.289 123 A C -0.495 177.039 177.584 -0.083 0.000 1.429 123 A CA -0.911 51.128 52.037 0.004 0.000 1.155 123 A CB -0.799 18.335 19.000 0.225 0.000 1.169 123 A HN 0.553 nan 8.150 nan 0.000 0.574 124 Y N 0.412 120.732 120.300 0.034 0.000 2.426 124 Y HA 0.239 4.790 4.550 0.002 0.000 0.344 124 Y C 1.266 177.128 175.900 -0.064 0.000 1.256 124 Y CA 0.432 58.521 58.100 -0.018 0.000 1.451 124 Y CB 0.649 39.102 38.460 -0.013 0.000 1.342 124 Y HN 0.422 nan 8.280 nan 0.000 0.600 125 S N 1.403 117.135 115.700 0.054 0.000 2.601 125 S HA 0.061 4.532 4.470 0.002 0.000 0.271 125 S C -0.182 174.371 174.600 -0.079 0.000 1.305 125 S CA -0.694 57.462 58.200 -0.072 0.000 1.022 125 S CB 0.327 63.452 63.200 -0.124 0.000 0.940 125 S HN 0.771 nan 8.310 nan 0.000 0.525 126 D N 0.983 121.297 120.400 -0.142 0.000 2.737 126 D HA -0.168 4.473 4.640 0.002 0.000 0.233 126 D C -0.487 175.686 176.300 -0.212 0.000 1.155 126 D CA 0.928 54.819 54.000 -0.182 0.000 0.667 126 D CB -0.767 39.933 40.800 -0.167 0.000 1.060 126 D HN 0.584 nan 8.370 nan 0.000 0.427 127 D N -0.996 119.319 120.400 -0.142 0.000 3.018 127 D HA 0.281 4.922 4.640 0.002 0.000 0.331 127 D C 0.771 177.061 176.300 -0.017 0.000 1.334 127 D CA -0.606 53.335 54.000 -0.100 0.000 0.900 127 D CB -0.137 40.723 40.800 0.100 0.000 1.059 127 D HN 0.002 nan 8.370 nan 0.000 0.498 128 F N -0.648 119.196 119.950 -0.176 0.000 2.306 128 F HA -0.389 4.139 4.527 0.002 0.000 0.519 128 F C 1.110 176.649 175.800 -0.434 0.000 0.600 128 F CA 1.170 58.931 58.000 -0.399 0.000 0.893 128 F CB -1.365 37.451 39.000 -0.306 0.000 3.425 128 F HN 0.134 nan 8.300 nan 0.000 0.200 129 F N -0.053 120.037 119.950 0.234 0.000 2.721 129 F HA 0.281 4.808 4.527 0.001 0.000 0.301 129 F C 1.658 177.534 175.800 0.127 0.000 1.096 129 F CA 0.651 58.724 58.000 0.122 0.000 1.308 129 F CB -0.048 38.988 39.000 0.060 0.000 1.086 129 F HN 0.175 nan 8.300 nan 0.000 0.587 130 V N -2.669 117.416 119.914 0.284 0.000 3.649 130 V HA 0.630 4.751 4.120 0.002 0.000 0.275 130 V C 0.784 177.022 176.094 0.241 0.000 1.281 130 V CA 0.820 63.278 62.300 0.264 0.000 1.143 130 V CB -0.566 31.399 31.823 0.237 0.000 0.892 130 V HN 0.138 nan 8.190 nan 0.000 0.441 131 G N -0.267 108.604 108.800 0.118 0.000 2.815 131 G HA2 0.473 4.434 3.960 0.002 0.000 0.305 131 G HA3 0.473 4.434 3.960 0.002 0.000 0.305 131 G C -1.214 173.551 174.900 -0.225 0.000 1.277 131 G CA -1.383 43.681 45.100 -0.060 0.000 0.795 131 G HN 0.180 nan 8.290 nan 0.000 0.528 132 R N -0.132 120.099 120.500 -0.448 0.000 2.401 132 R HA 0.428 4.769 4.340 0.002 0.000 0.299 132 R C -0.112 176.013 176.300 -0.293 0.000 1.064 132 R CA -0.001 55.791 56.100 -0.514 0.000 1.000 132 R CB 0.792 30.709 30.300 -0.637 0.000 0.973 132 R HN 0.529 nan 8.270 nan 0.000 0.438 133 V N -0.613 119.158 119.914 -0.238 0.000 3.040 133 V HA 0.781 4.902 4.120 0.002 0.000 0.312 133 V C 0.237 176.224 176.094 -0.178 0.000 1.115 133 V CA -1.153 61.028 62.300 -0.198 0.000 0.998 133 V CB 1.976 33.683 31.823 -0.194 0.000 1.042 133 V HN 0.760 nan 8.190 nan 0.000 0.433 134 G N 0.170 108.874 108.800 -0.161 0.000 2.400 134 G HA2 0.584 4.545 3.960 0.002 0.000 0.301 134 G HA3 0.584 4.545 3.960 0.002 0.000 0.301 134 G C 0.778 175.589 174.900 -0.149 0.000 1.154 134 G CA -0.159 44.854 45.100 -0.146 0.000 0.852 134 G HN 2.444 nan 8.290 nan 0.000 0.511 135 G N -0.878 107.785 108.800 -0.228 0.000 2.351 135 G HA2 0.134 4.095 3.960 0.002 0.000 0.297 135 G HA3 0.134 4.095 3.960 0.002 0.000 0.297 135 G C 0.045 174.874 174.900 -0.118 0.000 1.054 135 G CA 0.286 45.241 45.100 -0.242 0.000 1.123 135 G HN 1.907 nan 8.290 nan 0.000 0.512 136 V N -2.086 117.685 119.914 -0.237 0.000 2.448 136 V HA 0.931 5.052 4.120 0.002 0.000 0.295 136 V C 0.401 176.527 176.094 0.054 0.000 1.025 136 V CA -0.790 61.506 62.300 -0.006 0.000 0.859 136 V CB 1.744 33.556 31.823 -0.018 0.000 0.988 136 V HN 1.720 nan 8.190 nan 0.000 0.431 137 A N 3.535 126.550 122.820 0.325 0.000 2.260 137 A HA 0.755 5.076 4.320 0.002 0.000 0.308 137 A C 0.362 178.077 177.584 0.218 0.000 1.254 137 A CA -0.321 51.898 52.037 0.304 0.000 0.874 137 A CB 0.295 19.601 19.000 0.509 0.000 1.153 137 A HN 0.982 nan 8.150 nan 0.000 0.527 138 T N 2.745 117.273 114.554 -0.043 0.000 2.791 138 T HA 0.416 4.767 4.350 0.002 0.000 0.288 138 T C -1.001 173.774 174.700 0.125 0.000 0.999 138 T CA -0.070 62.058 62.100 0.047 0.000 0.952 138 T CB 0.494 69.322 68.868 -0.066 0.000 0.938 138 T HN 0.508 nan 8.240 nan 0.000 0.444 139 Y N 3.678 124.089 120.300 0.185 0.000 2.330 139 Y HA 0.644 5.195 4.550 0.002 0.000 0.336 139 Y C -0.103 175.790 175.900 -0.012 0.000 1.036 139 Y CA -1.099 57.117 58.100 0.193 0.000 1.125 139 Y CB 0.821 39.452 38.460 0.286 0.000 1.194 139 Y HN 0.520 nan 8.280 nan 0.000 0.469 140 R N 4.655 124.647 120.500 -0.846 0.000 2.750 140 R HA 0.388 4.729 4.340 0.002 0.000 0.281 140 R C -1.444 174.162 176.300 -1.156 0.000 0.972 140 R CA -1.112 54.477 56.100 -0.852 0.000 0.912 140 R CB 2.002 32.057 30.300 -0.408 0.000 1.187 140 R HN 0.735 nan 8.270 nan 0.000 0.464 141 N N 0.631 118.674 118.700 -1.095 0.000 2.352 141 N HA 0.223 4.964 4.740 0.002 0.000 0.291 141 N C -1.511 173.695 175.510 -0.506 0.000 1.040 141 N CA -0.216 52.280 53.050 -0.923 0.000 0.864 141 N CB 2.142 39.819 38.487 -1.350 0.000 1.440 141 N HN 0.395 nan 8.380 nan 0.000 0.483 142 S N 2.144 117.658 115.700 -0.310 0.000 2.462 142 S HA 0.305 4.775 4.470 0.002 0.000 0.294 142 S C -0.103 174.469 174.600 -0.046 0.000 1.144 142 S CA -0.521 57.594 58.200 -0.141 0.000 1.088 142 S CB 0.520 63.656 63.200 -0.107 0.000 1.009 142 S HN 0.699 nan 8.310 nan 0.000 0.484 143 N N 1.905 120.634 118.700 0.048 0.000 2.714 143 N HA -0.217 4.524 4.740 0.002 0.000 0.253 143 N C -0.154 175.509 175.510 0.254 0.000 1.024 143 N CA 0.441 53.578 53.050 0.144 0.000 0.726 143 N CB -1.637 36.913 38.487 0.104 0.000 0.908 143 N HN 0.823 nan 8.380 nan 0.000 0.542 144 F N 0.184 120.202 119.950 0.112 0.000 2.584 144 F HA -0.347 4.181 4.527 0.001 0.000 0.186 144 F C 0.115 176.092 175.800 0.294 0.000 1.051 144 F CA 1.456 59.564 58.000 0.180 0.000 0.832 144 F CB -1.418 37.737 39.000 0.259 0.000 0.688 144 F HN 0.341 nan 8.300 nan 0.000 0.842 145 F N -0.614 119.370 119.950 0.058 0.000 2.795 145 F HA -0.179 4.349 4.527 0.001 0.000 0.297 145 F C 1.461 177.307 175.800 0.076 0.000 0.699 145 F CA 0.997 59.012 58.000 0.024 0.000 1.384 145 F CB -1.583 37.396 39.000 -0.035 0.000 1.672 145 F HN 0.839 nan 8.300 nan 0.000 0.345 146 G N -0.364 108.558 108.800 0.204 0.000 2.159 146 G HA2 -0.344 3.617 3.960 0.002 0.000 0.256 146 G HA3 -0.344 3.617 3.960 0.002 0.000 0.256 146 G C 0.875 175.893 174.900 0.197 0.000 0.977 146 G CA 0.373 45.570 45.100 0.161 0.000 0.652 146 G HN 0.534 nan 8.290 nan 0.000 0.531 147 L N -0.759 120.642 121.223 0.297 0.000 2.249 147 L HA 0.259 4.600 4.340 0.002 0.000 0.207 147 L C 0.777 177.784 176.870 0.227 0.000 1.090 147 L CA 0.795 55.801 54.840 0.277 0.000 0.802 147 L CB 0.125 42.417 42.059 0.388 0.000 0.947 147 L HN 0.148 nan 8.230 nan 0.000 0.453 148 V N -0.182 119.894 119.914 0.271 0.000 2.483 148 V HA 0.267 4.388 4.120 0.002 0.000 0.297 148 V C -0.914 175.309 176.094 0.216 0.000 1.027 148 V CA -0.981 61.448 62.300 0.215 0.000 0.855 148 V CB 1.859 33.796 31.823 0.190 0.000 0.995 148 V HN -0.030 nan 8.190 nan 0.000 0.424 149 D N 3.384 123.892 120.400 0.180 0.000 2.390 149 D HA 0.455 5.096 4.640 0.002 0.000 0.249 149 D C 1.217 177.581 176.300 0.106 0.000 1.144 149 D CA 1.771 55.852 54.000 0.135 0.000 0.880 149 D CB 1.484 42.354 40.800 0.117 0.000 1.182 149 D HN 0.998 nan 8.370 nan 0.000 0.451 150 G N 1.997 110.801 108.800 0.007 0.000 2.179 150 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 150 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 150 G C 0.172 175.001 174.900 -0.118 0.000 0.977 150 G CA 0.194 45.188 45.100 -0.177 0.000 0.641 150 G HN 0.476 nan 8.290 nan 0.000 0.533 151 L N 1.975 123.297 121.223 0.165 0.000 2.264 151 L HA 0.655 4.996 4.340 0.002 0.000 0.287 151 L C -0.552 176.477 176.870 0.265 0.000 1.039 151 L CA -1.073 53.967 54.840 0.333 0.000 0.829 151 L CB 0.610 42.918 42.059 0.415 0.000 1.211 151 L HN 0.181 nan 8.230 nan 0.000 0.427 152 N N 5.214 124.044 118.700 0.217 0.000 2.269 152 N HA 0.588 5.329 4.740 0.002 0.000 0.304 152 N C -1.043 174.614 175.510 0.246 0.000 1.072 152 N CA -0.244 52.894 53.050 0.147 0.000 0.802 152 N CB 2.195 40.692 38.487 0.018 0.000 1.348 152 N HN 0.480 nan 8.380 nan 0.000 0.484 153 F N -0.883 119.063 119.950 -0.007 0.000 2.650 153 F HA 0.940 5.468 4.527 0.001 0.000 0.320 153 F C -1.342 174.429 175.800 -0.048 0.000 1.091 153 F CA -1.335 56.671 58.000 0.011 0.000 0.962 153 F CB 1.330 40.375 39.000 0.074 0.000 1.363 153 F HN 0.508 nan 8.300 nan 0.000 0.482 154 A N 1.375 124.203 122.820 0.013 0.000 2.513 154 A HA 0.641 4.962 4.320 0.002 0.000 0.296 154 A C -2.167 175.490 177.584 0.121 0.000 1.052 154 A CA -0.509 51.471 52.037 -0.095 0.000 0.714 154 A CB 1.252 20.188 19.000 -0.108 0.000 1.279 154 A HN 1.662 nan 8.150 nan 0.000 0.397 155 V N 2.036 122.068 119.914 0.196 0.000 2.581 155 V HA 0.832 4.953 4.120 0.002 0.000 0.303 155 V C -0.485 175.686 176.094 0.129 0.000 1.041 155 V CA -0.270 62.129 62.300 0.165 0.000 0.907 155 V CB 1.622 33.584 31.823 0.232 0.000 0.994 155 V HN 1.041 nan 8.190 nan 0.000 0.442 156 Q N 4.375 124.160 119.800 -0.026 0.000 2.289 156 Q HA 0.474 4.815 4.340 0.002 0.000 0.270 156 Q C -2.251 173.737 176.000 -0.019 0.000 1.038 156 Q CA -0.637 55.218 55.803 0.086 0.000 0.812 156 Q CB 2.334 31.161 28.738 0.149 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.487 122.941 120.300 0.257 0.000 2.331 157 Y HA 0.435 4.986 4.550 0.001 0.000 0.338 157 Y C -0.440 175.608 175.900 0.247 0.000 0.992 157 Y CA -0.966 57.288 58.100 0.256 0.000 1.121 157 Y CB 1.462 40.055 38.460 0.222 0.000 1.184 157 Y HN 0.488 nan 8.280 nan 0.000 0.469 158 L N 4.032 125.467 121.223 0.354 0.000 2.276 158 L HA 0.663 5.004 4.340 0.002 0.000 0.286 158 L C 0.429 177.397 176.870 0.163 0.000 1.024 158 L CA -0.210 54.741 54.840 0.185 0.000 0.826 158 L CB 0.412 42.459 42.059 -0.020 0.000 1.211 158 L HN 0.744 nan 8.230 nan 0.000 0.422 159 G N 3.652 112.549 108.800 0.162 0.000 2.554 159 G HA2 0.081 4.042 3.960 0.002 0.000 0.238 159 G HA3 0.081 4.042 3.960 0.002 0.000 0.238 159 G C -0.410 174.535 174.900 0.076 0.000 1.259 159 G CA -0.576 44.609 45.100 0.142 0.000 0.843 159 G HN 0.860 nan 8.290 nan 0.000 0.582 160 K N 1.049 121.492 120.400 0.071 0.000 2.451 160 K HA 0.036 4.357 4.320 0.002 0.000 0.280 160 K C -0.592 176.017 176.600 0.015 0.000 1.020 160 K CA -0.010 56.301 56.287 0.041 0.000 1.008 160 K CB 0.209 32.736 32.500 0.045 0.000 0.917 160 K HN 0.378 nan 8.250 nan 0.000 0.478 161 N N 4.645 123.333 118.700 -0.020 0.000 2.682 161 N HA 0.092 4.833 4.740 0.002 0.000 0.252 161 N C -1.487 173.996 175.510 -0.046 0.000 1.081 161 N CA -0.417 52.609 53.050 -0.040 0.000 0.844 161 N CB 1.568 40.008 38.487 -0.079 0.000 1.167 161 N HN 0.612 nan 8.380 nan 0.000 0.523 162 E N 2.016 122.202 120.200 -0.023 0.000 1.924 162 E HA 0.190 4.541 4.350 0.002 0.000 0.261 162 E C 0.194 176.780 176.600 -0.023 0.000 1.088 162 E CA -0.188 56.200 56.400 -0.020 0.000 0.909 162 E CB 1.080 30.777 29.700 -0.005 0.000 1.112 162 E HN 0.250 nan 8.360 nan 0.000 0.425 163 R N 1.042 121.521 120.500 -0.036 0.000 2.519 163 R HA 0.185 4.526 4.340 0.002 0.000 0.244 163 R C 0.688 176.972 176.300 -0.027 0.000 1.241 163 R CA -0.788 55.291 56.100 -0.035 0.000 1.120 163 R CB 0.527 30.796 30.300 -0.051 0.000 1.333 163 R HN 0.272 nan 8.270 nan 0.000 0.587 164 D N 0.382 120.765 120.400 -0.028 0.000 2.183 164 D HA -0.051 4.590 4.640 0.002 0.000 0.203 164 D C 0.227 176.512 176.300 -0.025 0.000 0.969 164 D CA 1.379 55.365 54.000 -0.023 0.000 0.842 164 D CB 0.025 40.810 40.800 -0.025 0.000 0.957 164 D HN 0.361 nan 8.370 nan 0.000 0.484 165 T N 0.049 114.583 114.554 -0.034 0.000 2.922 165 T HA 0.433 4.784 4.350 0.002 0.000 0.285 165 T C 1.207 175.895 174.700 -0.019 0.000 1.005 165 T CA -0.285 61.793 62.100 -0.036 0.000 1.061 165 T CB 2.067 70.901 68.868 -0.057 0.000 1.007 165 T HN -0.047 nan 8.240 nan 0.000 0.502 166 A N 2.040 124.859 122.820 -0.003 0.000 1.929 166 A HA -0.004 4.317 4.320 0.002 0.000 0.216 166 A C 2.207 179.853 177.584 0.103 0.000 1.176 166 A CA 1.155 53.232 52.037 0.068 0.000 0.628 166 A CB -0.444 18.610 19.000 0.090 0.000 0.816 166 A HN 0.667 nan 8.150 nan 0.000 0.444 167 R N 0.007 120.488 120.500 -0.032 0.000 2.120 167 R HA -0.022 4.319 4.340 0.002 0.000 0.234 167 R C 1.315 177.574 176.300 -0.068 0.000 1.123 167 R CA 1.408 57.451 56.100 -0.096 0.000 0.975 167 R CB -0.203 29.990 30.300 -0.178 0.000 0.866 167 R HN 0.304 nan 8.270 nan 0.000 0.446 168 R N 0.006 120.457 120.500 -0.082 0.000 2.427 168 R HA 0.325 4.666 4.340 0.002 0.000 0.262 168 R C -0.150 176.060 176.300 -0.150 0.000 0.943 168 R CA 0.006 56.032 56.100 -0.122 0.000 1.081 168 R CB 0.547 30.784 30.300 -0.105 0.000 1.166 168 R HN 0.063 nan 8.270 nan 0.000 0.534 169 S N 1.832 117.449 115.700 -0.139 0.000 2.758 169 S HA 0.507 4.978 4.470 0.002 0.000 0.292 169 S C -0.065 174.348 174.600 -0.312 0.000 1.131 169 S CA -0.672 57.434 58.200 -0.156 0.000 0.997 169 S CB 1.638 64.798 63.200 -0.067 0.000 1.111 169 S HN 0.467 nan 8.310 nan 0.000 0.552 170 N N -0.590 117.978 118.700 -0.220 0.000 3.997 170 N HA 0.159 4.900 4.740 0.002 0.000 0.209 170 N C -0.581 174.926 175.510 -0.005 0.000 1.108 170 N CA -0.737 52.187 53.050 -0.211 0.000 1.020 170 N CB 0.443 38.629 38.487 -0.500 0.000 1.628 170 N HN 0.656 nan 8.380 nan 0.000 0.588 171 G N 0.314 109.188 108.800 0.122 0.000 2.509 171 G HA2 0.289 4.250 3.960 0.002 0.000 0.269 171 G HA3 0.289 4.250 3.960 0.002 0.000 0.269 171 G C -0.510 174.451 174.900 0.102 0.000 1.416 171 G CA -0.358 44.796 45.100 0.090 0.000 1.052 171 G HN 0.669 nan 8.290 nan 0.000 0.542 172 D N -0.170 120.289 120.400 0.099 0.000 2.345 172 D HA 0.504 5.145 4.640 0.002 0.000 0.247 172 D C 0.369 176.761 176.300 0.154 0.000 1.108 172 D CA 0.658 54.734 54.000 0.126 0.000 0.894 172 D CB 1.490 42.363 40.800 0.122 0.000 1.203 172 D HN 0.589 nan 8.370 nan 0.000 0.430 173 G N -0.253 108.676 108.800 0.214 0.000 2.673 173 G HA2 0.487 4.448 3.960 0.002 0.000 0.292 173 G HA3 0.487 4.448 3.960 0.002 0.000 0.292 173 G C -1.253 173.870 174.900 0.371 0.000 1.450 173 G CA -0.449 44.827 45.100 0.292 0.000 0.837 173 G HN 0.323 nan 8.290 nan 0.000 0.505 174 V N -0.572 119.482 119.914 0.233 0.000 3.103 174 V HA 1.035 5.156 4.120 0.002 0.000 0.318 174 V C 0.757 176.704 176.094 -0.246 0.000 1.114 174 V CA 0.273 62.574 62.300 0.000 0.000 1.020 174 V CB 1.906 33.658 31.823 -0.118 0.000 1.085 174 V HN 1.604 nan 8.190 nan 0.000 0.446 175 G N -0.504 108.083 108.800 -0.354 0.000 2.576 175 G HA2 0.727 4.688 3.960 0.002 0.000 0.290 175 G HA3 0.727 4.688 3.960 0.002 0.000 0.290 175 G C -0.843 173.928 174.900 -0.216 0.000 1.442 175 G CA 0.091 44.882 45.100 -0.515 0.000 0.792 175 G HN 1.201 nan 8.290 nan 0.000 0.491 176 G N -1.244 107.487 108.800 -0.116 0.000 2.600 176 G HA2 0.904 4.865 3.960 0.002 0.000 0.293 176 G HA3 0.904 4.865 3.960 0.002 0.000 0.293 176 G C -0.824 174.108 174.900 0.054 0.000 1.408 176 G CA 0.445 45.555 45.100 0.017 0.000 0.782 176 G HN 1.978 nan 8.290 nan 0.000 0.482 177 S N -1.076 114.686 115.700 0.103 0.000 2.543 177 S HA 0.675 5.146 4.470 0.002 0.000 0.273 177 S C -1.277 173.415 174.600 0.154 0.000 1.152 177 S CA -0.734 57.526 58.200 0.100 0.000 0.910 177 S CB 1.332 64.566 63.200 0.057 0.000 1.105 177 S HN 0.760 nan 8.310 nan 0.000 0.465 178 I N 3.007 123.662 120.570 0.141 0.000 2.418 178 I HA 0.576 4.747 4.170 0.002 0.000 0.287 178 I C -0.182 176.023 176.117 0.147 0.000 1.008 178 I CA -0.527 60.881 61.300 0.179 0.000 1.104 178 I CB 2.097 40.187 38.000 0.150 0.000 1.264 178 I HN 0.862 nan 8.210 nan 0.000 0.438 179 S N 6.154 121.954 115.700 0.167 0.000 2.532 179 S HA 0.571 5.042 4.470 0.002 0.000 0.299 179 S C -1.318 173.422 174.600 0.233 0.000 1.105 179 S CA -0.636 57.664 58.200 0.167 0.000 1.018 179 S CB 1.654 64.924 63.200 0.116 0.000 1.021 179 S HN 0.521 nan 8.310 nan 0.000 0.483 180 Y N 1.914 122.291 120.300 0.129 0.000 2.376 180 Y HA 0.579 5.130 4.550 0.002 0.000 0.340 180 Y C -0.679 175.320 175.900 0.165 0.000 0.965 180 Y CA -0.523 57.657 58.100 0.133 0.000 1.078 180 Y CB 1.579 40.102 38.460 0.105 0.000 1.193 180 Y HN 0.832 nan 8.280 nan 0.000 0.452 181 E N 5.943 125.877 120.200 -0.443 0.000 2.224 181 E HA 0.199 4.550 4.350 0.002 0.000 0.265 181 E C -2.145 174.245 176.600 -0.350 0.000 0.878 181 E CA -0.988 55.276 56.400 -0.225 0.000 0.759 181 E CB 2.580 32.218 29.700 -0.104 0.000 1.164 181 E HN 0.609 nan 8.360 nan 0.000 0.414 182 Y N 2.735 122.937 120.300 -0.163 0.000 2.445 182 Y HA 0.146 4.697 4.550 0.002 0.000 0.332 182 Y C -0.623 175.356 175.900 0.131 0.000 1.037 182 Y CA -0.597 57.480 58.100 -0.038 0.000 1.296 182 Y CB 0.635 39.187 38.460 0.153 0.000 1.099 182 Y HN 0.756 nan 8.280 nan 0.000 0.496 183 E N 4.796 124.784 120.200 -0.353 0.000 2.689 183 E HA -0.200 4.151 4.350 0.002 0.000 0.165 183 E C 0.939 177.537 176.600 -0.003 0.000 1.609 183 E CA 1.114 57.329 56.400 -0.308 0.000 0.674 183 E CB -1.085 28.236 29.700 -0.632 0.000 1.103 183 E HN 1.487 nan 8.360 nan 0.000 0.373 184 G N 1.562 110.278 108.800 -0.140 0.000 2.304 184 G HA2 -0.349 3.612 3.960 0.002 0.000 0.252 184 G HA3 -0.349 3.612 3.960 0.002 0.000 0.252 184 G C 0.066 174.696 174.900 -0.449 0.000 1.014 184 G CA 0.462 45.328 45.100 -0.390 0.000 0.619 184 G HN 0.406 nan 8.290 nan 0.000 0.525 185 F N 0.903 120.852 119.950 -0.001 0.000 2.470 185 F HA 0.665 5.193 4.527 0.002 0.000 0.329 185 F C 0.837 176.656 175.800 0.032 0.000 1.072 185 F CA 0.040 58.089 58.000 0.081 0.000 0.989 185 F CB 2.326 41.444 39.000 0.197 0.000 1.193 185 F HN 0.328 nan 8.300 nan 0.000 0.481 186 G N 2.506 111.441 108.800 0.225 0.000 2.753 186 G HA2 0.595 4.556 3.960 0.002 0.000 0.295 186 G HA3 0.595 4.556 3.960 0.002 0.000 0.295 186 G C -2.150 172.967 174.900 0.363 0.000 1.437 186 G CA -0.467 44.765 45.100 0.220 0.000 1.094 186 G HN 0.683 nan 8.290 nan 0.000 0.540 187 I N 2.107 122.893 120.570 0.361 0.000 2.509 187 I HA 0.721 4.892 4.170 0.002 0.000 0.293 187 I C -0.968 175.283 176.117 0.223 0.000 1.020 187 I CA -1.027 60.458 61.300 0.307 0.000 1.088 187 I CB 2.134 40.280 38.000 0.244 0.000 1.267 187 I HN 0.275 nan 8.210 nan 0.000 0.430 188 V N 5.427 125.396 119.914 0.090 0.000 2.841 188 V HA 0.780 4.901 4.120 0.002 0.000 0.310 188 V C -0.004 176.090 176.094 0.001 0.000 1.090 188 V CA -0.567 61.717 62.300 -0.027 0.000 0.930 188 V CB 1.692 33.325 31.823 -0.318 0.000 1.014 188 V HN 0.863 nan 8.190 nan 0.000 0.425 189 G N 1.693 110.519 108.800 0.043 0.000 2.643 189 G HA2 0.841 4.802 3.960 0.002 0.000 0.305 189 G HA3 0.841 4.802 3.960 0.002 0.000 0.305 189 G C -0.955 174.001 174.900 0.093 0.000 1.387 189 G CA -0.229 44.923 45.100 0.088 0.000 0.982 189 G HN 1.246 nan 8.290 nan 0.000 0.501 190 A N 1.420 124.325 122.820 0.141 0.000 2.486 190 A HA 0.864 5.185 4.320 0.002 0.000 0.300 190 A C -1.890 175.835 177.584 0.236 0.000 1.048 190 A CA -0.724 51.392 52.037 0.131 0.000 0.696 190 A CB 1.885 20.924 19.000 0.066 0.000 1.278 190 A HN 1.450 nan 8.150 nan 0.000 0.405 191 Y N 0.334 120.635 120.300 0.002 0.000 2.581 191 Y HA 0.643 5.194 4.550 0.001 0.000 0.337 191 Y C -0.163 175.597 175.900 -0.233 0.000 1.108 191 Y CA 0.164 58.257 58.100 -0.011 0.000 1.033 191 Y CB 2.043 40.505 38.460 0.003 0.000 1.318 191 Y HN 1.359 nan 8.280 nan 0.000 0.459 192 G N 1.877 109.967 108.800 -1.183 0.000 2.732 192 G HA2 0.727 4.688 3.960 0.002 0.000 0.296 192 G HA3 0.727 4.688 3.960 0.002 0.000 0.296 192 G C -2.295 172.064 174.900 -0.901 0.000 1.448 192 G CA -0.273 44.064 45.100 -1.272 0.000 0.911 192 G HN 1.098 nan 8.290 nan 0.000 0.528 193 A N -0.272 122.314 122.820 -0.390 0.000 2.475 193 A HA 1.091 5.412 4.320 0.002 0.000 0.301 193 A C -0.254 177.410 177.584 0.133 0.000 1.059 193 A CA -0.012 51.968 52.037 -0.096 0.000 0.710 193 A CB 1.834 20.800 19.000 -0.056 0.000 1.288 193 A HN 2.481 nan 8.150 nan 0.000 0.408 194 A N 1.053 123.869 122.820 -0.007 0.000 2.606 194 A HA 0.707 5.028 4.320 0.002 0.000 0.293 194 A C -1.488 176.061 177.584 -0.059 0.000 1.082 194 A CA -0.683 51.366 52.037 0.021 0.000 0.685 194 A CB 0.935 19.968 19.000 0.055 0.000 1.284 194 A HN 0.700 nan 8.150 nan 0.000 0.408 195 D N 1.236 121.653 120.400 0.028 0.000 2.382 195 D HA 0.323 4.964 4.640 0.002 0.000 0.245 195 D C 0.066 176.393 176.300 0.045 0.000 1.120 195 D CA 0.448 54.461 54.000 0.020 0.000 0.890 195 D CB 0.665 41.492 40.800 0.045 0.000 1.201 195 D HN 0.418 nan 8.370 nan 0.000 0.433 196 R N 0.530 121.033 120.500 0.005 0.000 2.404 196 R HA 0.336 4.677 4.340 0.002 0.000 0.291 196 R C 0.566 176.881 176.300 0.025 0.000 1.025 196 R CA -0.661 55.455 56.100 0.026 0.000 0.991 196 R CB 0.784 31.046 30.300 -0.063 0.000 1.053 196 R HN 0.427 nan 8.270 nan 0.000 0.479 197 T N -0.567 114.005 114.554 0.030 0.000 2.766 197 T HA 0.043 4.394 4.350 0.002 0.000 0.295 197 T C 1.111 175.823 174.700 0.020 0.000 1.024 197 T CA -0.786 61.327 62.100 0.022 0.000 1.018 197 T CB 0.592 69.468 68.868 0.014 0.000 1.002 197 T HN 0.413 nan 8.240 nan 0.000 0.532 198 N N 0.102 118.814 118.700 0.020 0.000 2.069 198 N HA -0.098 4.643 4.740 0.002 0.000 0.191 198 N C 1.682 177.209 175.510 0.028 0.000 1.031 198 N CA 0.736 53.799 53.050 0.021 0.000 0.852 198 N CB -0.825 37.672 38.487 0.018 0.000 1.018 198 N HN 0.518 nan 8.380 nan 0.000 0.423 199 L N 1.792 123.033 121.223 0.029 0.000 2.127 199 L HA -0.147 4.194 4.340 0.002 0.000 0.211 199 L C 2.054 178.965 176.870 0.068 0.000 1.089 199 L CA 1.598 56.461 54.840 0.038 0.000 0.757 199 L CB -0.664 41.412 42.059 0.028 0.000 0.899 199 L HN 0.189 nan 8.230 nan 0.000 0.434 200 Q N -0.886 118.962 119.800 0.079 0.000 2.123 200 Q HA -0.161 4.180 4.340 0.002 0.000 0.199 200 Q C 1.994 178.063 176.000 0.115 0.000 0.966 200 Q CA 1.628 57.515 55.803 0.141 0.000 0.845 200 Q CB -0.024 28.742 28.738 0.046 0.000 0.907 200 Q HN 0.640 nan 8.270 nan 0.000 0.439 201 E N 0.343 120.576 120.200 0.055 0.000 2.208 201 E HA -0.074 4.276 4.350 0.002 0.000 0.193 201 E C 1.593 178.225 176.600 0.053 0.000 0.988 201 E CA 0.662 57.089 56.400 0.044 0.000 0.828 201 E CB 0.024 29.737 29.700 0.022 0.000 0.763 201 E HN 0.251 nan 8.360 nan 0.000 0.478 202 A N 1.314 124.165 122.820 0.050 0.000 2.239 202 A HA -0.073 4.248 4.320 0.002 0.000 0.209 202 A C 0.963 178.575 177.584 0.046 0.000 1.171 202 A CA 0.409 52.471 52.037 0.041 0.000 0.768 202 A CB -0.009 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 -0.477 119.365 119.800 0.070 0.000 2.354 203 Q HA 0.206 4.547 4.340 0.002 0.000 0.244 203 Q C -1.682 174.350 176.000 0.054 0.000 0.969 203 Q CA -1.731 54.112 55.803 0.066 0.000 0.885 203 Q CB 0.268 29.072 28.738 0.109 0.000 1.241 203 Q HN 0.148 nan 8.270 nan 0.000 0.461 204 P HA -0.018 nan 4.420 nan 0.000 0.217 204 P C -0.012 177.308 177.300 0.032 0.000 1.151 204 P CA 1.026 64.142 63.100 0.026 0.000 0.828 204 P CB 0.326 32.033 31.700 0.012 0.000 0.788 205 L N -0.505 120.737 121.223 0.031 0.000 2.289 205 L HA 0.614 4.955 4.340 0.002 0.000 0.285 205 L C 0.502 177.428 176.870 0.094 0.000 1.049 205 L CA -0.362 54.501 54.840 0.038 0.000 0.804 205 L CB 0.729 42.787 42.059 -0.001 0.000 1.195 205 L HN 0.124 nan 8.230 nan 0.000 0.428 206 G N 2.302 111.158 108.800 0.093 0.000 2.907 206 G HA2 -0.165 3.796 3.960 0.002 0.000 0.686 206 G HA3 -0.165 3.796 3.960 0.002 0.000 0.686 206 G C -1.423 173.527 174.900 0.083 0.000 1.115 206 G CA -0.897 44.277 45.100 0.123 0.000 0.760 206 G HN 0.639 nan 8.290 nan 0.000 0.620 207 N N 0.691 119.423 118.700 0.053 0.000 2.454 207 N HA 0.855 5.596 4.740 0.002 0.000 0.291 207 N C 0.160 175.678 175.510 0.014 0.000 1.079 207 N CA 1.097 54.167 53.050 0.033 0.000 0.893 207 N CB 1.811 40.317 38.487 0.031 0.000 1.512 207 N HN 2.170 nan 8.380 nan 0.000 0.497 208 G N 1.644 110.445 108.800 0.002 0.000 2.352 208 G HA2 0.118 4.079 3.960 0.002 0.000 0.302 208 G HA3 0.118 4.079 3.960 0.002 0.000 0.302 208 G C -0.607 174.278 174.900 -0.025 0.000 1.370 208 G CA -0.583 44.510 45.100 -0.012 0.000 0.918 208 G HN 0.409 nan 8.290 nan 0.000 0.610 209 K N -0.803 119.582 120.400 -0.026 0.000 2.373 209 K HA 0.265 4.586 4.320 0.002 0.000 0.200 209 K C 0.282 176.854 176.600 -0.046 0.000 1.054 209 K CA 0.112 56.383 56.287 -0.026 0.000 1.065 209 K CB 0.919 33.414 32.500 -0.008 0.000 0.886 209 K HN 0.201 nan 8.250 nan 0.000 0.546 210 K N 1.206 121.567 120.400 -0.065 0.000 2.378 210 K HA 0.493 4.814 4.320 0.002 0.000 0.252 210 K C -1.670 174.830 176.600 -0.168 0.000 0.931 210 K CA -0.446 55.786 56.287 -0.091 0.000 0.794 210 K CB 1.960 34.436 32.500 -0.040 0.000 1.181 210 K HN 0.053 nan 8.250 nan 0.000 0.425 211 A N 3.425 126.066 122.820 -0.298 0.000 2.317 211 A HA 0.644 4.965 4.320 0.002 0.000 0.327 211 A C -1.108 176.270 177.584 -0.344 0.000 1.178 211 A CA -0.517 51.242 52.037 -0.463 0.000 0.817 211 A CB 0.660 19.008 19.000 -1.087 0.000 1.189 211 A HN 0.767 nan 8.150 nan 0.000 0.489 212 E N 0.938 120.999 120.200 -0.233 0.000 2.272 212 E HA 0.500 4.851 4.350 0.002 0.000 0.269 212 E C -1.488 175.043 176.600 -0.115 0.000 0.877 212 E CA -0.529 55.774 56.400 -0.161 0.000 0.755 212 E CB 2.342 32.051 29.700 0.016 0.000 1.192 212 E HN 0.684 nan 8.360 nan 0.000 0.422 213 Q N 2.964 122.667 119.800 -0.162 0.000 2.263 213 Q HA 0.356 4.697 4.340 0.002 0.000 0.266 213 Q C -1.462 174.527 176.000 -0.019 0.000 1.002 213 Q CA -0.809 54.953 55.803 -0.069 0.000 0.790 213 Q CB 2.058 30.814 28.738 0.030 0.000 1.272 213 Q HN 0.556 nan 8.270 nan 0.000 0.435 214 W N 1.466 122.756 121.300 -0.017 0.000 3.032 214 W HA 0.908 5.569 4.660 0.001 0.000 0.335 214 W C -1.864 174.677 176.519 0.038 0.000 1.154 214 W CA -1.093 56.296 57.345 0.074 0.000 1.204 214 W CB 1.080 30.715 29.460 0.293 0.000 1.416 214 W HN 0.688 nan 8.180 nan 0.000 0.521 215 A N 2.432 125.379 122.820 0.212 0.000 2.517 215 A HA 0.725 5.046 4.320 0.002 0.000 0.297 215 A C -0.707 176.988 177.584 0.185 0.000 1.050 215 A CA -0.544 51.500 52.037 0.012 0.000 0.694 215 A CB 1.468 20.402 19.000 -0.111 0.000 1.277 215 A HN 0.752 nan 8.150 nan 0.000 0.400 216 T N -0.510 114.173 114.554 0.215 0.000 2.885 216 T HA 0.836 5.187 4.350 0.002 0.000 0.285 216 T C 0.093 174.843 174.700 0.083 0.000 1.019 216 T CA -0.149 62.061 62.100 0.184 0.000 1.010 216 T CB 1.854 70.900 68.868 0.297 0.000 1.022 216 T HN 1.732 nan 8.240 nan 0.000 0.466 217 G N 1.172 109.964 108.800 -0.013 0.000 2.571 217 G HA2 0.685 4.646 3.960 0.002 0.000 0.304 217 G HA3 0.685 4.646 3.960 0.002 0.000 0.304 217 G C -1.846 173.181 174.900 0.211 0.000 1.314 217 G CA -0.922 44.172 45.100 -0.011 0.000 0.975 217 G HN 0.902 nan 8.290 nan 0.000 0.485 218 L N 1.137 122.574 121.223 0.357 0.000 2.438 218 L HA 0.698 5.039 4.340 0.002 0.000 0.270 218 L C -0.695 176.313 176.870 0.230 0.000 0.972 218 L CA -0.828 54.205 54.840 0.322 0.000 0.831 218 L CB 2.214 44.401 42.059 0.212 0.000 1.273 218 L HN 0.783 nan 8.230 nan 0.000 0.405 219 K N 2.865 123.318 120.400 0.089 0.000 2.527 219 K HA 0.442 4.763 4.320 0.002 0.000 0.260 219 K C -1.989 174.466 176.600 -0.241 0.000 0.937 219 K CA -0.864 55.279 56.287 -0.240 0.000 0.826 219 K CB 2.184 34.245 32.500 -0.733 0.000 1.359 219 K HN 0.344 nan 8.250 nan 0.000 0.434 220 Y N 1.941 121.933 120.300 -0.514 0.000 2.345 220 Y HA 0.373 4.924 4.550 0.002 0.000 0.331 220 Y C -1.575 173.952 175.900 -0.622 0.000 0.959 220 Y CA -0.798 56.897 58.100 -0.676 0.000 1.204 220 Y CB 1.605 39.645 38.460 -0.700 0.000 1.135 220 Y HN 0.840 nan 8.280 nan 0.000 0.477 221 D N 5.285 125.031 120.400 -1.090 0.000 2.454 221 D HA 0.707 5.348 4.640 0.002 0.000 0.247 221 D C -1.476 174.348 176.300 -0.792 0.000 1.129 221 D CA 0.045 53.579 54.000 -0.776 0.000 0.877 221 D CB 0.784 41.319 40.800 -0.442 0.000 1.082 221 D HN 0.844 nan 8.370 nan 0.000 0.537 222 A N 3.347 125.717 122.820 -0.750 0.000 2.583 222 A HA 0.453 4.774 4.320 0.002 0.000 0.300 222 A C -0.090 177.325 177.584 -0.281 0.000 0.966 222 A CA -0.480 51.259 52.037 -0.497 0.000 0.673 222 A CB 0.010 18.693 19.000 -0.529 0.000 1.297 222 A HN 0.575 nan 8.150 nan 0.000 0.418 223 N N 0.900 119.510 118.700 -0.151 0.000 2.815 223 N HA -0.210 4.531 4.740 0.002 0.000 0.249 223 N C 0.330 175.792 175.510 -0.080 0.000 1.114 223 N CA 0.629 53.648 53.050 -0.052 0.000 0.717 223 N CB -0.789 37.734 38.487 0.061 0.000 1.074 223 N HN 0.938 nan 8.380 nan 0.000 0.555 224 N N -1.709 116.871 118.700 -0.200 0.000 2.936 224 N HA -0.180 4.561 4.740 0.002 0.000 0.236 224 N C -0.640 174.664 175.510 -0.344 0.000 0.930 224 N CA 1.561 54.372 53.050 -0.398 0.000 0.966 224 N CB -0.986 37.090 38.487 -0.684 0.000 1.090 224 N HN 0.577 nan 8.380 nan 0.000 0.592 225 I N 0.424 120.947 120.570 -0.078 0.000 2.377 225 I HA 0.267 4.438 4.170 0.002 0.000 0.293 225 I C -0.363 175.758 176.117 0.007 0.000 0.987 225 I CA -0.800 60.552 61.300 0.087 0.000 1.185 225 I CB 1.219 39.353 38.000 0.223 0.000 1.341 225 I HN -0.031 nan 8.210 nan 0.000 0.455 226 Y N 7.340 127.607 120.300 -0.055 0.000 2.363 226 Y HA 0.589 5.140 4.550 0.002 0.000 0.325 226 Y C -1.304 174.585 175.900 -0.018 0.000 0.984 226 Y CA -0.591 57.452 58.100 -0.096 0.000 1.248 226 Y CB 1.039 39.427 38.460 -0.120 0.000 1.116 226 Y HN 0.373 nan 8.280 nan 0.000 0.470 227 L N 5.871 126.908 121.223 -0.310 0.000 2.356 227 L HA 0.945 5.286 4.340 0.002 0.000 0.277 227 L C -0.705 175.983 176.870 -0.303 0.000 0.996 227 L CA -0.948 53.803 54.840 -0.149 0.000 0.822 227 L CB 1.735 43.782 42.059 -0.021 0.000 1.256 227 L HN 0.716 nan 8.230 nan 0.000 0.413 228 A N 2.852 125.607 122.820 -0.107 0.000 2.520 228 A HA 0.952 5.273 4.320 0.002 0.000 0.298 228 A C -1.347 176.297 177.584 0.100 0.000 1.051 228 A CA -0.405 51.607 52.037 -0.041 0.000 0.690 228 A CB 2.043 21.035 19.000 -0.012 0.000 1.281 228 A HN 0.764 nan 8.150 nan 0.000 0.402 229 A N 1.644 124.549 122.820 0.140 0.000 2.422 229 A HA 0.799 5.120 4.320 0.002 0.000 0.302 229 A C -0.884 176.800 177.584 0.167 0.000 1.041 229 A CA -0.591 51.535 52.037 0.148 0.000 0.708 229 A CB 1.198 20.276 19.000 0.129 0.000 1.257 229 A HN 0.840 nan 8.150 nan 0.000 0.414 230 N N 0.048 118.830 118.700 0.137 0.000 2.258 230 N HA 0.601 5.342 4.740 0.002 0.000 0.299 230 N C -1.787 173.798 175.510 0.126 0.000 1.047 230 N CA -0.289 52.822 53.050 0.103 0.000 0.814 230 N CB 2.051 40.558 38.487 0.033 0.000 1.413 230 N HN 0.667 nan 8.380 nan 0.000 0.478 231 Y N 1.019 121.313 120.300 -0.010 0.000 2.406 231 Y HA 0.706 5.257 4.550 0.001 0.000 0.340 231 Y C -0.487 175.292 175.900 -0.203 0.000 0.975 231 Y CA -0.429 57.636 58.100 -0.059 0.000 1.056 231 Y CB 1.481 39.950 38.460 0.015 0.000 1.210 231 Y HN 0.563 nan 8.280 nan 0.000 0.448 232 G N 4.149 112.313 108.800 -1.059 0.000 2.684 232 G HA2 0.624 4.585 3.960 0.002 0.000 0.290 232 G HA3 0.624 4.585 3.960 0.002 0.000 0.290 232 G C -1.875 172.269 174.900 -1.260 0.000 1.425 232 G CA -0.954 43.441 45.100 -1.175 0.000 0.822 232 G HN 0.572 nan 8.290 nan 0.000 0.482 233 E N -1.105 118.301 120.200 -1.324 0.000 2.433 233 E HA 0.716 5.067 4.350 0.002 0.000 0.273 233 E C -0.998 175.324 176.600 -0.463 0.000 0.950 233 E CA -0.968 54.995 56.400 -0.728 0.000 0.796 233 E CB 2.699 32.135 29.700 -0.440 0.000 1.330 233 E HN 0.693 nan 8.360 nan 0.000 0.455 234 T N -0.950 113.490 114.554 -0.191 0.000 2.923 234 T HA 0.581 4.932 4.350 0.002 0.000 0.311 234 T C -0.952 173.740 174.700 -0.014 0.000 1.183 234 T CA -1.179 60.871 62.100 -0.082 0.000 1.020 234 T CB 1.431 70.266 68.868 -0.054 0.000 1.165 234 T HN 0.182 nan 8.240 nan 0.000 0.482 235 R N 2.760 123.254 120.500 -0.010 0.000 2.337 235 R HA 0.442 4.783 4.340 0.002 0.000 0.319 235 R C -0.216 176.049 176.300 -0.058 0.000 0.954 235 R CA -0.743 55.353 56.100 -0.007 0.000 0.840 235 R CB 0.490 30.799 30.300 0.016 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.435 120.123 118.700 -0.020 0.000 2.714 236 N HA -0.246 4.495 4.740 0.002 0.000 0.252 236 N C 0.112 175.547 175.510 -0.124 0.000 1.014 236 N CA 1.209 54.237 53.050 -0.037 0.000 0.735 236 N CB -0.818 37.612 38.487 -0.095 0.000 0.924 236 N HN 0.770 nan 8.380 nan 0.000 0.540 237 A N -1.576 121.261 122.820 0.028 0.000 1.937 237 A HA 0.168 4.489 4.320 0.002 0.000 0.198 237 A C 0.771 178.564 177.584 0.349 0.000 1.635 237 A CA 0.468 52.573 52.037 0.114 0.000 1.111 237 A CB 0.304 19.299 19.000 -0.008 0.000 1.165 237 A HN 0.188 nan 8.150 nan 0.000 0.460 238 T N 4.511 119.179 114.554 0.190 0.000 2.752 238 T HA 0.392 4.743 4.350 0.002 0.000 0.295 238 T C -2.688 171.973 174.700 -0.065 0.000 0.923 238 T CA -0.701 61.402 62.100 0.005 0.000 1.112 238 T CB 0.847 69.710 68.868 -0.008 0.000 0.884 238 T HN 0.239 nan 8.240 nan 0.000 0.525 239 P HA 0.334 nan 4.420 nan 0.000 0.276 239 P C -0.517 176.534 177.300 -0.415 0.000 1.235 239 P CA -0.347 62.414 63.100 -0.565 0.000 0.772 239 P CB 0.403 31.740 31.700 -0.606 0.000 0.871 240 I N -0.629 119.733 120.570 -0.347 0.000 2.934 240 I HA 0.698 4.869 4.170 0.002 0.000 0.306 240 I C -1.003 174.993 176.117 -0.203 0.000 1.110 240 I CA -0.881 60.290 61.300 -0.215 0.000 1.019 240 I CB 2.653 40.575 38.000 -0.130 0.000 1.227 240 I HN 0.046 nan 8.210 nan 0.000 0.434 241 T N 2.465 116.924 114.554 -0.158 0.000 2.881 241 T HA 0.284 4.635 4.350 0.002 0.000 0.290 241 T C -0.597 174.021 174.700 -0.135 0.000 1.000 241 T CA -0.439 61.573 62.100 -0.146 0.000 0.978 241 T CB 1.156 69.936 68.868 -0.148 0.000 0.997 241 T HN 0.659 nan 8.240 nan 0.000 0.443 242 N N 2.398 121.031 118.700 -0.113 0.000 2.521 242 N HA 0.151 4.892 4.740 0.002 0.000 0.236 242 N C 0.906 176.319 175.510 -0.162 0.000 1.067 242 N CA -0.358 52.623 53.050 -0.115 0.000 0.939 242 N CB 0.554 39.023 38.487 -0.030 0.000 1.201 242 N HN 0.482 nan 8.380 nan 0.000 0.511 243 K N 1.966 122.177 120.400 -0.315 0.000 2.360 243 K HA -0.077 4.244 4.320 0.002 0.000 0.201 243 K C 0.572 177.029 176.600 -0.238 0.000 1.046 243 K CA 1.090 57.187 56.287 -0.316 0.000 0.945 243 K CB 0.030 32.288 32.500 -0.404 0.000 0.750 243 K HN 0.401 nan 8.250 nan 0.000 0.464 244 F N 0.275 120.216 119.950 -0.015 0.000 2.147 244 F HA -0.087 4.440 4.527 0.001 0.000 0.291 244 F C 2.705 178.498 175.800 -0.011 0.000 1.093 244 F CA 1.185 59.179 58.000 -0.010 0.000 1.263 244 F CB -1.059 37.937 39.000 -0.007 0.000 1.036 244 F HN 0.009 nan 8.300 nan 0.000 0.481 245 T N -3.201 111.454 114.554 0.169 0.000 3.107 245 T HA 0.118 4.469 4.350 0.002 0.000 0.249 245 T C 0.352 175.074 174.700 0.038 0.000 1.096 245 T CA 0.143 62.296 62.100 0.088 0.000 1.012 245 T CB -1.169 67.742 68.868 0.071 0.000 0.977 245 T HN 0.332 nan 8.240 nan 0.000 0.527 246 N N 1.093 119.802 118.700 0.014 0.000 2.725 246 N HA -0.130 4.611 4.740 0.002 0.000 0.251 246 N C -0.985 174.510 175.510 -0.025 0.000 1.031 246 N CA 0.675 53.714 53.050 -0.019 0.000 0.720 246 N CB -1.208 37.272 38.487 -0.011 0.000 0.930 246 N HN 0.459 nan 8.380 nan 0.000 0.543 247 T N 0.097 114.633 114.554 -0.030 0.000 2.902 247 T HA 0.602 4.953 4.350 0.002 0.000 0.283 247 T C 0.123 174.784 174.700 -0.066 0.000 1.009 247 T CA -0.414 61.666 62.100 -0.034 0.000 1.051 247 T CB 1.740 70.599 68.868 -0.015 0.000 0.999 247 T HN 0.043 nan 8.240 nan 0.000 0.474 248 S N 0.319 115.975 115.700 -0.074 0.000 2.570 248 S HA 0.944 5.415 4.470 0.002 0.000 0.286 248 S C 0.256 174.776 174.600 -0.134 0.000 1.099 248 S CA -0.450 57.674 58.200 -0.126 0.000 0.913 248 S CB 2.094 65.213 63.200 -0.135 0.000 1.085 248 S HN 1.161 nan 8.310 nan 0.000 0.480 249 G N 0.889 109.539 108.800 -0.250 0.000 2.512 249 G HA2 0.431 4.392 3.960 0.002 0.000 0.181 249 G HA3 0.431 4.392 3.960 0.002 0.000 0.181 249 G C -2.269 172.297 174.900 -0.557 0.000 1.173 249 G CA -0.590 44.358 45.100 -0.253 0.000 0.988 249 G HN 0.478 nan 8.290 nan 0.000 0.485 250 F N 0.861 120.791 119.950 -0.034 0.000 2.588 250 F HA 0.763 5.291 4.527 0.002 0.000 0.314 250 F C 0.573 176.354 175.800 -0.032 0.000 1.069 250 F CA -0.382 57.595 58.000 -0.038 0.000 0.931 250 F CB 2.437 41.432 39.000 -0.007 0.000 1.260 250 F HN 0.698 nan 8.300 nan 0.000 0.465 251 A N 2.166 125.065 122.820 0.131 0.000 2.347 251 A HA 0.252 4.573 4.320 0.002 0.000 0.287 251 A C 1.096 178.726 177.584 0.077 0.000 1.199 251 A CA -0.465 51.614 52.037 0.069 0.000 0.851 251 A CB -0.116 18.900 19.000 0.027 0.000 1.118 251 A HN 0.863 nan 8.150 nan 0.000 0.525 252 N N 0.859 119.596 118.700 0.062 0.000 2.096 252 N HA -0.148 4.593 4.740 0.002 0.000 0.195 252 N C 0.413 175.945 175.510 0.037 0.000 1.017 252 N CA 1.446 54.524 53.050 0.047 0.000 0.870 252 N CB 0.009 38.520 38.487 0.040 0.000 1.024 252 N HN 0.603 nan 8.380 nan 0.000 0.434 253 K N 0.276 120.696 120.400 0.033 0.000 2.543 253 K HA 0.213 4.534 4.320 0.002 0.000 0.255 253 K C -1.365 175.240 176.600 0.009 0.000 0.934 253 K CA -0.247 56.056 56.287 0.026 0.000 0.810 253 K CB 1.695 34.218 32.500 0.038 0.000 1.315 253 K HN 0.138 nan 8.250 nan 0.000 0.433 254 T N 0.168 114.710 114.554 -0.019 0.000 2.909 254 T HA 0.606 4.957 4.350 0.002 0.000 0.299 254 T C -0.905 173.727 174.700 -0.113 0.000 1.073 254 T CA -0.776 61.295 62.100 -0.048 0.000 0.999 254 T CB 1.816 70.657 68.868 -0.045 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.600 121.329 119.800 -0.118 0.000 2.330 255 Q HA 0.514 4.855 4.340 0.002 0.000 0.269 255 Q C -1.527 174.325 176.000 -0.247 0.000 1.022 255 Q CA -0.948 54.727 55.803 -0.213 0.000 0.796 255 Q CB 1.904 30.618 28.738 -0.040 0.000 1.271 255 Q HN 0.637 nan 8.270 nan 0.000 0.450 256 D N 1.845 121.976 120.400 -0.449 0.000 2.505 256 D HA 0.456 5.097 4.640 0.002 0.000 0.249 256 D C -1.021 175.107 176.300 -0.287 0.000 1.082 256 D CA -0.423 53.386 54.000 -0.319 0.000 0.839 256 D CB 2.414 43.042 40.800 -0.285 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.900 122.742 119.914 -0.120 0.000 2.482 257 V HA 0.341 4.462 4.120 0.002 0.000 0.295 257 V C -0.847 175.226 176.094 -0.035 0.000 1.026 257 V CA -0.747 61.566 62.300 0.021 0.000 0.856 257 V CB 1.788 33.708 31.823 0.162 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.219 127.446 121.223 0.006 0.000 2.341 258 L HA 0.681 5.022 4.340 0.002 0.000 0.278 258 L C -0.536 176.388 176.870 0.090 0.000 1.005 258 L CA -0.367 54.471 54.840 -0.003 0.000 0.818 258 L CB 1.722 43.773 42.059 -0.013 0.000 1.259 258 L HN 0.499 nan 8.230 nan 0.000 0.418 259 L N 3.893 125.188 121.223 0.119 0.000 2.409 259 L HA 0.746 5.087 4.340 0.002 0.000 0.272 259 L C -0.750 176.218 176.870 0.162 0.000 0.980 259 L CA -0.681 54.254 54.840 0.159 0.000 0.826 259 L CB 2.581 44.760 42.059 0.200 0.000 1.268 259 L HN 0.206 nan 8.230 nan 0.000 0.407 260 V N 1.878 121.890 119.914 0.162 0.000 2.709 260 V HA 0.828 4.949 4.120 0.002 0.000 0.308 260 V C -0.476 175.727 176.094 0.182 0.000 1.062 260 V CA -0.524 61.885 62.300 0.181 0.000 0.901 260 V CB 1.982 33.930 31.823 0.208 0.000 1.003 260 V HN 0.816 nan 8.190 nan 0.000 0.425 261 A N 4.372 127.298 122.820 0.176 0.000 2.385 261 A HA 0.843 5.164 4.320 0.002 0.000 0.290 261 A C -0.828 176.859 177.584 0.171 0.000 1.094 261 A CA -0.507 51.628 52.037 0.163 0.000 0.729 261 A CB 1.322 20.399 19.000 0.129 0.000 1.194 261 A HN 0.786 nan 8.150 nan 0.000 0.442 262 Q N 0.339 120.256 119.800 0.194 0.000 2.423 262 Q HA 0.613 4.954 4.340 0.002 0.000 0.278 262 Q C -1.916 174.197 176.000 0.188 0.000 1.097 262 Q CA -0.701 55.203 55.803 0.167 0.000 0.809 262 Q CB 3.058 31.860 28.738 0.108 0.000 1.391 262 Q HN 0.732 nan 8.270 nan 0.000 0.428 263 Y N 0.828 121.124 120.300 -0.006 0.000 2.421 263 Y HA 0.314 4.865 4.550 0.002 0.000 0.339 263 Y C -1.292 174.518 175.900 -0.151 0.000 0.996 263 Y CA -0.746 57.284 58.100 -0.117 0.000 1.046 263 Y CB 2.032 40.357 38.460 -0.225 0.000 1.226 263 Y HN 0.518 nan 8.280 nan 0.000 0.445 264 Q N 5.608 124.909 119.800 -0.831 0.000 2.465 264 Q HA 0.370 4.711 4.340 0.002 0.000 0.237 264 Q C -1.705 173.891 176.000 -0.673 0.000 1.051 264 Q CA -0.209 55.260 55.803 -0.558 0.000 0.874 264 Q CB -0.105 28.384 28.738 -0.415 0.000 1.207 264 Q HN 0.558 nan 8.270 nan 0.000 0.508 265 F N 1.521 121.318 119.950 -0.255 0.000 2.490 265 F HA 0.031 4.559 4.527 0.002 0.000 0.336 265 F C 1.387 177.117 175.800 -0.117 0.000 1.178 265 F CA 0.349 58.329 58.000 -0.034 0.000 1.301 265 F CB 0.719 39.791 39.000 0.121 0.000 1.175 265 F HN 0.568 nan 8.300 nan 0.000 0.593 266 D N 1.168 121.760 120.400 0.320 0.000 2.183 266 D HA -0.151 4.490 4.640 0.002 0.000 0.203 266 D C 1.891 178.302 176.300 0.185 0.000 0.969 266 D CA 1.258 55.367 54.000 0.182 0.000 0.842 266 D CB -0.236 40.688 40.800 0.206 0.000 0.957 266 D HN 0.461 nan 8.370 nan 0.000 0.484 267 F N -0.928 119.098 119.950 0.126 0.000 2.802 267 F HA 0.351 4.879 4.527 0.002 0.000 0.300 267 F C 1.457 177.287 175.800 0.050 0.000 1.168 267 F CA 0.447 58.508 58.000 0.102 0.000 1.433 267 F CB -0.345 38.731 39.000 0.126 0.000 1.115 267 F HN -0.018 nan 8.300 nan 0.000 0.582 268 G N 0.353 108.851 108.800 -0.502 0.000 2.192 268 G HA2 -0.172 3.789 3.960 0.002 0.000 0.193 268 G HA3 -0.172 3.789 3.960 0.002 0.000 0.193 268 G C -0.469 174.067 174.900 -0.606 0.000 0.999 268 G CA -0.177 44.585 45.100 -0.563 0.000 0.659 268 G HN 0.501 nan 8.290 nan 0.000 0.503 269 L N 1.270 122.078 121.223 -0.692 0.000 2.312 269 L HA 0.836 5.177 4.340 0.002 0.000 0.281 269 L C 0.542 177.432 176.870 0.034 0.000 1.070 269 L CA -0.776 53.922 54.840 -0.235 0.000 0.805 269 L CB 1.091 43.000 42.059 -0.249 0.000 1.174 269 L HN 0.226 nan 8.230 nan 0.000 0.434 270 R N 6.741 127.306 120.500 0.108 0.000 2.513 270 R HA 0.448 4.789 4.340 0.002 0.000 0.283 270 R C -2.782 173.612 176.300 0.157 0.000 1.535 270 R CA -1.590 54.594 56.100 0.140 0.000 1.315 270 R CB 0.986 31.374 30.300 0.147 0.000 1.163 270 R HN 0.444 nan 8.270 nan 0.000 0.573 271 P HA 0.017 nan 4.420 nan 0.000 0.269 271 P C -0.855 176.545 177.300 0.167 0.000 1.209 271 P CA -0.002 63.224 63.100 0.209 0.000 0.776 271 P CB 1.585 33.455 31.700 0.283 0.000 0.876 272 S N 2.551 118.337 115.700 0.144 0.000 2.594 272 S HA 0.584 5.055 4.470 0.002 0.000 0.296 272 S C -1.005 173.682 174.600 0.145 0.000 1.124 272 S CA -0.683 57.594 58.200 0.129 0.000 1.011 272 S CB 0.217 63.472 63.200 0.091 0.000 1.016 272 S HN 0.158 nan 8.310 nan 0.000 0.485 273 I N 3.722 124.384 120.570 0.154 0.000 2.436 273 I HA 0.762 4.933 4.170 0.002 0.000 0.289 273 I C 0.092 176.324 176.117 0.192 0.000 1.010 273 I CA -0.508 60.895 61.300 0.172 0.000 1.098 273 I CB 1.102 39.196 38.000 0.158 0.000 1.266 273 I HN 0.827 nan 8.210 nan 0.000 0.434 274 A N 6.254 129.212 122.820 0.229 0.000 2.572 274 A HA 0.742 5.063 4.320 0.002 0.000 0.295 274 A C -2.130 175.626 177.584 0.286 0.000 1.072 274 A CA -0.528 51.650 52.037 0.235 0.000 0.691 274 A CB 1.977 21.099 19.000 0.204 0.000 1.291 274 A HN 0.582 nan 8.150 nan 0.000 0.404 275 Y N 0.635 120.954 120.300 0.033 0.000 2.406 275 Y HA 0.697 5.248 4.550 0.002 0.000 0.340 275 Y C -0.681 175.027 175.900 -0.320 0.000 0.975 275 Y CA -0.162 57.822 58.100 -0.194 0.000 1.056 275 Y CB 2.327 40.687 38.460 -0.166 0.000 1.210 275 Y HN 0.629 nan 8.280 nan 0.000 0.448 276 T N 7.030 120.788 114.554 -1.327 0.000 2.928 276 T HA 0.383 4.734 4.350 0.002 0.000 0.296 276 T C -1.600 172.341 174.700 -1.265 0.000 1.000 276 T CA -0.909 60.503 62.100 -1.146 0.000 0.989 276 T CB 1.061 69.274 68.868 -1.092 0.000 1.005 276 T HN 0.573 nan 8.240 nan 0.000 0.442 277 K N 1.990 121.908 120.400 -0.803 0.000 2.565 277 K HA 0.570 4.891 4.320 0.002 0.000 0.249 277 K C -1.324 175.117 176.600 -0.265 0.000 0.958 277 K CA -0.511 55.469 56.287 -0.512 0.000 0.806 277 K CB 1.530 33.807 32.500 -0.373 0.000 1.194 277 K HN 0.544 nan 8.250 nan 0.000 0.434 278 S N 4.610 120.191 115.700 -0.200 0.000 2.707 278 S HA 0.352 4.823 4.470 0.002 0.000 0.312 278 S C -1.338 173.219 174.600 -0.071 0.000 1.116 278 S CA -0.855 57.274 58.200 -0.120 0.000 1.078 278 S CB 0.370 63.519 63.200 -0.085 0.000 0.997 278 S HN 0.616 nan 8.310 nan 0.000 0.477 279 K N 3.002 123.370 120.400 -0.053 0.000 2.221 279 K HA 0.829 5.150 4.320 0.002 0.000 0.258 279 K C -0.502 176.089 176.600 -0.015 0.000 0.944 279 K CA -0.906 55.367 56.287 -0.024 0.000 0.823 279 K CB 1.761 34.257 32.500 -0.006 0.000 1.113 279 K HN 0.426 nan 8.250 nan 0.000 0.431 280 A N 3.317 126.134 122.820 -0.004 0.000 2.306 280 A HA 0.432 4.753 4.320 0.002 0.000 0.314 280 A C -0.842 176.750 177.584 0.013 0.000 1.164 280 A CA -0.804 51.235 52.037 0.003 0.000 0.822 280 A CB 0.613 19.615 19.000 0.002 0.000 1.130 280 A HN 0.783 nan 8.150 nan 0.000 0.496 281 K N 1.234 121.645 120.400 0.019 0.000 2.324 281 K HA 0.457 4.778 4.320 0.002 0.000 0.253 281 K C -1.268 175.349 176.600 0.029 0.000 0.932 281 K CA -0.694 55.609 56.287 0.027 0.000 0.799 281 K CB 1.441 33.961 32.500 0.033 0.000 1.154 281 K HN 0.678 nan 8.250 nan 0.000 0.425 282 D N 0.098 120.516 120.400 0.030 0.000 3.091 282 D HA -0.128 4.513 4.640 0.002 0.000 0.216 282 D C -0.362 175.955 176.300 0.030 0.000 1.129 282 D CA 0.571 54.589 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 0.193 nan 8.370 nan 0.000 0.426 283 V N 2.488 122.418 119.914 0.027 0.000 2.441 283 V HA -0.097 4.024 4.120 0.002 0.000 0.279 283 V C 1.256 177.367 176.094 0.027 0.000 0.990 283 V CA 0.105 62.420 62.300 0.026 0.000 1.116 283 V CB 0.012 31.847 31.823 0.020 0.000 0.977 283 V HN 0.123 nan 8.190 nan 0.000 0.470 284 E N 5.078 125.295 120.200 0.028 0.000 3.288 284 E HA -0.079 4.272 4.350 0.002 0.000 0.237 284 E C 1.246 177.863 176.600 0.028 0.000 0.958 284 E CA 0.914 57.330 56.400 0.028 0.000 0.947 284 E CB -0.631 29.086 29.700 0.028 0.000 0.896 284 E HN 1.033 nan 8.360 nan 0.000 0.566 285 G N 3.213 112.029 108.800 0.027 0.000 2.659 285 G HA2 -0.350 3.611 3.960 0.002 0.000 0.212 285 G HA3 -0.350 3.611 3.960 0.002 0.000 0.212 285 G C 0.804 175.723 174.900 0.032 0.000 1.226 285 G CA 0.076 45.193 45.100 0.028 0.000 0.739 285 G HN 0.434 nan 8.290 nan 0.000 0.528 286 I N 2.250 122.841 120.570 0.036 0.000 2.333 286 I HA 0.407 4.578 4.170 0.002 0.000 0.246 286 I C 2.489 178.627 176.117 0.035 0.000 1.106 286 I CA 2.504 63.828 61.300 0.041 0.000 1.411 286 I CB -0.747 37.281 38.000 0.046 0.000 1.082 286 I HN 1.641 nan 8.210 nan 0.000 0.420 287 G N -0.109 108.709 108.800 0.031 0.000 3.298 287 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 287 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 287 G C -0.557 174.360 174.900 0.028 0.000 1.681 287 G CA 0.018 45.135 45.100 0.029 0.000 1.094 287 G HN 0.274 nan 8.290 nan 0.000 0.575 288 D N 0.881 121.298 120.400 0.029 0.000 2.344 288 D HA 0.627 5.268 4.640 0.002 0.000 0.239 288 D C -0.175 176.141 176.300 0.027 0.000 1.064 288 D CA 0.049 54.066 54.000 0.027 0.000 0.829 288 D CB 1.920 42.737 40.800 0.029 0.000 1.129 288 D HN 0.617 nan 8.370 nan 0.000 0.506 289 V N 1.557 121.484 119.914 0.021 0.000 2.760 289 V HA 0.350 4.471 4.120 0.002 0.000 0.309 289 V C -0.596 175.503 176.094 0.009 0.000 1.077 289 V CA -1.105 61.207 62.300 0.020 0.000 0.910 289 V CB 2.341 34.176 31.823 0.020 0.000 1.008 289 V HN 0.307 nan 8.190 nan 0.000 0.424 290 D N 2.817 123.221 120.400 0.008 0.000 2.312 290 D HA 0.421 5.062 4.640 0.002 0.000 0.252 290 D C 0.860 177.156 176.300 -0.007 0.000 1.150 290 D CA -0.046 53.950 54.000 -0.007 0.000 0.870 290 D CB 1.864 42.658 40.800 -0.010 0.000 1.153 290 D HN 0.414 nan 8.370 nan 0.000 0.457 291 L N 1.151 122.367 121.223 -0.011 0.000 2.221 291 L HA 0.153 4.494 4.340 0.002 0.000 0.202 291 L C 0.430 177.309 176.870 0.016 0.000 1.074 291 L CA 0.513 55.356 54.840 0.004 0.000 0.795 291 L CB 0.150 42.221 42.059 0.021 0.000 0.960 291 L HN 0.128 nan 8.230 nan 0.000 0.458 292 V N 0.060 119.963 119.914 -0.018 0.000 2.760 292 V HA 0.495 4.616 4.120 0.002 0.000 0.309 292 V C -1.193 174.796 176.094 -0.176 0.000 1.077 292 V CA -0.693 61.589 62.300 -0.030 0.000 0.910 292 V CB 1.985 33.791 31.823 -0.028 0.000 1.008 292 V HN 0.236 nan 8.190 nan 0.000 0.424 293 N N 3.431 122.013 118.700 -0.197 0.000 2.839 293 N HA 0.464 5.205 4.740 0.002 0.000 0.258 293 N C -1.696 173.642 175.510 -0.287 0.000 1.150 293 N CA -0.393 52.445 53.050 -0.354 0.000 0.957 293 N CB 1.703 40.081 38.487 -0.182 0.000 1.560 293 N HN 0.739 nan 8.380 nan 0.000 0.588 294 Y N 0.868 120.867 120.300 -0.502 0.000 2.662 294 Y HA 0.653 5.204 4.550 0.002 0.000 0.334 294 Y C -2.073 173.506 175.900 -0.534 0.000 1.185 294 Y CA -1.476 56.365 58.100 -0.432 0.000 1.074 294 Y CB 0.456 38.637 38.460 -0.464 0.000 1.330 294 Y HN 0.120 nan 8.280 nan 0.000 0.458 295 F N 1.858 121.935 119.950 0.211 0.000 2.450 295 F HA 0.543 5.071 4.527 0.002 0.000 0.332 295 F C 0.161 176.041 175.800 0.133 0.000 1.093 295 F CA -0.597 57.532 58.000 0.215 0.000 1.003 295 F CB 1.850 40.938 39.000 0.148 0.000 1.151 295 F HN 0.557 nan 8.300 nan 0.000 0.474 296 E N 3.001 123.399 120.200 0.330 0.000 2.191 296 E HA 0.480 4.831 4.350 0.002 0.000 0.263 296 E C -1.850 174.850 176.600 0.167 0.000 0.881 296 E CA -0.451 56.036 56.400 0.145 0.000 0.757 296 E CB 2.050 31.838 29.700 0.148 0.000 1.147 296 E HN 0.432 nan 8.360 nan 0.000 0.414 297 V N 3.495 123.493 119.914 0.141 0.000 2.444 297 V HA 0.807 4.928 4.120 0.002 0.000 0.294 297 V C 0.324 176.538 176.094 0.201 0.000 1.022 297 V CA -0.242 62.167 62.300 0.181 0.000 0.850 297 V CB 1.482 33.428 31.823 0.205 0.000 0.992 297 V HN 0.747 nan 8.190 nan 0.000 0.426 298 G N 3.066 111.966 108.800 0.167 0.000 2.608 298 G HA2 0.868 4.829 3.960 0.002 0.000 0.291 298 G HA3 0.868 4.829 3.960 0.002 0.000 0.291 298 G C -1.584 173.394 174.900 0.129 0.000 1.425 298 G CA -0.063 45.130 45.100 0.156 0.000 0.787 298 G HN 1.156 nan 8.290 nan 0.000 0.484 299 A N -0.316 122.576 122.820 0.120 0.000 2.517 299 A HA 0.837 5.158 4.320 0.002 0.000 0.297 299 A C -0.505 177.128 177.584 0.081 0.000 1.050 299 A CA -0.463 51.636 52.037 0.104 0.000 0.694 299 A CB 1.681 20.752 19.000 0.118 0.000 1.277 299 A HN 0.956 nan 8.150 nan 0.000 0.400 300 T N 1.604 116.164 114.554 0.010 0.000 2.824 300 T HA 0.520 4.871 4.350 0.002 0.000 0.280 300 T C -1.184 173.379 174.700 -0.229 0.000 0.995 300 T CA 0.073 62.095 62.100 -0.130 0.000 1.009 300 T CB 0.737 69.403 68.868 -0.337 0.000 0.955 300 T HN 0.519 nan 8.240 nan 0.000 0.452 301 Y N 3.013 123.064 120.300 -0.415 0.000 2.328 301 Y HA 0.476 5.027 4.550 0.002 0.000 0.333 301 Y C -1.435 174.094 175.900 -0.619 0.000 0.958 301 Y CA -1.284 56.543 58.100 -0.454 0.000 1.167 301 Y CB 0.625 38.842 38.460 -0.405 0.000 1.151 301 Y HN 0.620 nan 8.280 nan 0.000 0.470 302 Y N 7.212 127.010 120.300 -0.836 0.000 2.454 302 Y HA 0.201 4.752 4.550 0.002 0.000 0.345 302 Y C 0.327 175.799 175.900 -0.714 0.000 0.970 302 Y CA -0.569 57.191 58.100 -0.567 0.000 1.204 302 Y CB 0.207 38.459 38.460 -0.346 0.000 1.122 302 Y HN 0.685 nan 8.280 nan 0.000 0.514 303 F N 1.373 121.260 119.950 -0.106 0.000 2.171 303 F HA -0.199 4.329 4.527 0.002 0.000 0.300 303 F C 0.842 176.650 175.800 0.013 0.000 1.090 303 F CA 1.172 59.186 58.000 0.024 0.000 1.293 303 F CB -0.243 38.843 39.000 0.143 0.000 1.013 303 F HN 0.605 nan 8.300 nan 0.000 0.486 304 N N -1.444 117.380 118.700 0.207 0.000 3.593 304 N HA 0.062 4.803 4.740 0.002 0.000 0.357 304 N C -0.047 175.512 175.510 0.083 0.000 1.518 304 N CA -0.396 52.718 53.050 0.106 0.000 0.823 304 N CB -0.030 38.521 38.487 0.107 0.000 2.346 304 N HN -0.065 nan 8.380 nan 0.000 0.521 305 K N -0.902 119.517 120.400 0.031 0.000 2.459 305 K HA 0.271 4.592 4.320 0.002 0.000 0.193 305 K C 0.107 176.709 176.600 0.003 0.000 1.030 305 K CA 0.986 57.269 56.287 -0.006 0.000 1.026 305 K CB -0.266 32.213 32.500 -0.036 0.000 0.809 305 K HN 0.442 nan 8.250 nan 0.000 0.504 306 N N -0.621 118.090 118.700 0.019 0.000 2.463 306 N HA 0.106 4.847 4.740 0.002 0.000 0.183 306 N C -0.147 175.334 175.510 -0.049 0.000 1.064 306 N CA -0.176 52.825 53.050 -0.081 0.000 0.879 306 N CB 0.349 38.791 38.487 -0.075 0.000 1.148 306 N HN 0.027 nan 8.380 nan 0.000 0.451 307 M N 0.550 120.232 119.600 0.136 0.000 2.705 307 M HA 0.497 4.978 4.480 0.002 0.000 0.311 307 M C -1.341 175.168 176.300 0.348 0.000 1.214 307 M CA -0.579 54.877 55.300 0.259 0.000 0.920 307 M CB 1.782 34.558 32.600 0.292 0.000 1.687 307 M HN 0.105 nan 8.290 nan 0.000 0.481 308 S N 0.008 115.942 115.700 0.389 0.000 2.712 308 S HA 0.674 5.145 4.470 0.002 0.000 0.279 308 S C -1.070 173.637 174.600 0.178 0.000 1.025 308 S CA -0.459 57.859 58.200 0.196 0.000 0.861 308 S CB 0.318 63.467 63.200 -0.085 0.000 1.091 308 S HN 1.149 nan 8.310 nan 0.000 0.457 309 T N -0.749 113.844 114.554 0.065 0.000 2.865 309 T HA 0.908 5.259 4.350 0.002 0.000 0.294 309 T C -1.207 173.493 174.700 0.001 0.000 1.119 309 T CA -0.710 61.389 62.100 -0.003 0.000 1.007 309 T CB 1.443 70.347 68.868 0.060 0.000 1.225 309 T HN 2.080 nan 8.240 nan 0.000 0.515 310 Y N -1.925 118.362 120.300 -0.021 0.000 2.592 310 Y HA 0.735 5.286 4.550 0.002 0.000 0.334 310 Y C -2.002 173.906 175.900 0.014 0.000 1.136 310 Y CA -1.651 56.428 58.100 -0.036 0.000 1.042 310 Y CB 0.774 39.187 38.460 -0.079 0.000 1.325 310 Y HN 0.559 nan 8.280 nan 0.000 0.457 311 V N 2.551 122.607 119.914 0.236 0.000 2.444 311 V HA 0.409 4.530 4.120 0.002 0.000 0.294 311 V C -1.242 175.000 176.094 0.246 0.000 1.022 311 V CA -0.383 62.040 62.300 0.204 0.000 0.850 311 V CB 1.408 33.299 31.823 0.114 0.000 0.992 311 V HN 0.799 nan 8.190 nan 0.000 0.426 312 D N 3.171 123.732 120.400 0.269 0.000 2.408 312 D HA 0.381 5.022 4.640 0.002 0.000 0.243 312 D C -1.539 174.976 176.300 0.359 0.000 1.075 312 D CA -0.240 53.898 54.000 0.230 0.000 0.832 312 D CB 1.460 42.291 40.800 0.051 0.000 1.162 312 D HN 0.431 nan 8.370 nan 0.000 0.515 313 Y N 5.309 125.697 120.300 0.145 0.000 2.326 313 Y HA 0.418 4.969 4.550 0.002 0.000 0.331 313 Y C -1.265 174.636 175.900 0.001 0.000 0.962 313 Y CA -1.279 56.879 58.100 0.096 0.000 1.167 313 Y CB 0.659 39.165 38.460 0.076 0.000 1.148 313 Y HN 0.237 nan 8.280 nan 0.000 0.463 314 I N 8.301 128.607 120.570 -0.441 0.000 2.312 314 I HA 0.265 4.436 4.170 0.002 0.000 0.290 314 I C -0.145 175.502 176.117 -0.783 0.000 1.008 314 I CA -0.668 60.188 61.300 -0.739 0.000 1.226 314 I CB 1.016 38.321 38.000 -1.159 0.000 1.371 314 I HN 0.599 nan 8.210 nan 0.000 0.468 315 I N 6.017 126.243 120.570 -0.573 0.000 2.256 315 I HA 0.123 4.294 4.170 0.002 0.000 0.294 315 I C 0.648 176.700 176.117 -0.109 0.000 1.127 315 I CA -0.351 60.750 61.300 -0.332 0.000 1.247 315 I CB -0.123 37.794 38.000 -0.137 0.000 1.460 315 I HN 0.428 nan 8.210 nan 0.000 0.511 316 N N 5.219 123.838 118.700 -0.134 0.000 2.438 316 N HA -0.008 4.733 4.740 0.002 0.000 0.267 316 N C 0.816 176.347 175.510 0.035 0.000 1.222 316 N CA 0.263 53.281 53.050 -0.053 0.000 0.930 316 N CB 0.866 39.330 38.487 -0.039 0.000 1.083 316 N HN 0.403 nan 8.380 nan 0.000 0.476 317 Q N 2.346 122.177 119.800 0.053 0.000 2.403 317 Q HA 0.174 4.515 4.340 0.002 0.000 0.203 317 Q C 0.112 176.141 176.000 0.048 0.000 0.932 317 Q CA 0.030 55.879 55.803 0.076 0.000 0.945 317 Q CB 0.405 29.185 28.738 0.070 0.000 1.045 317 Q HN 0.584 nan 8.270 nan 0.000 0.511 318 I N 3.003 123.595 120.570 0.037 0.000 2.529 318 I HA -0.016 4.155 4.170 0.002 0.000 0.284 318 I C 0.796 176.943 176.117 0.049 0.000 1.082 318 I CA -0.097 61.226 61.300 0.039 0.000 1.406 318 I CB 0.474 38.500 38.000 0.044 0.000 1.405 318 I HN 0.134 nan 8.210 nan 0.000 0.548 319 D N 3.552 123.982 120.400 0.050 0.000 2.440 319 D HA 0.123 4.764 4.640 0.002 0.000 0.258 319 D C 0.684 177.019 176.300 0.058 0.000 1.092 319 D CA -0.434 53.598 54.000 0.054 0.000 1.016 319 D CB 1.140 41.971 40.800 0.053 0.000 1.141 319 D HN 0.460 nan 8.370 nan 0.000 0.552 320 S N -0.966 114.770 115.700 0.060 0.000 2.603 320 S HA -0.092 4.379 4.470 0.002 0.000 0.229 320 S C 0.470 175.121 174.600 0.086 0.000 0.972 320 S CA 0.270 58.512 58.200 0.070 0.000 0.935 320 S CB -0.164 63.073 63.200 0.062 0.000 0.769 320 S HN 0.393 nan 8.310 nan 0.000 0.536 321 D N 1.910 122.357 120.400 0.077 0.000 2.342 321 D HA 0.137 4.778 4.640 0.002 0.000 0.221 321 D C 0.084 176.448 176.300 0.106 0.000 1.101 321 D CA -0.099 53.951 54.000 0.083 0.000 0.837 321 D CB -0.416 40.418 40.800 0.057 0.000 0.938 321 D HN 0.401 nan 8.370 nan 0.000 0.508 322 N N 1.827 120.590 118.700 0.106 0.000 2.359 322 N HA -0.103 4.638 4.740 0.002 0.000 0.261 322 N C 1.071 176.676 175.510 0.159 0.000 1.267 322 N CA 0.218 53.325 53.050 0.095 0.000 0.864 322 N CB 0.717 39.236 38.487 0.054 0.000 1.063 322 N HN -0.133 nan 8.380 nan 0.000 0.474 323 K N 3.769 124.251 120.400 0.137 0.000 2.362 323 K HA -0.030 4.291 4.320 0.002 0.000 0.200 323 K C 1.340 178.056 176.600 0.194 0.000 1.046 323 K CA 0.714 57.119 56.287 0.197 0.000 0.952 323 K CB 0.179 32.748 32.500 0.116 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -1.001 120.241 121.223 0.032 0.000 2.590 324 L HA 0.139 4.480 4.340 0.002 0.000 0.227 324 L C 0.971 177.625 176.870 -0.360 0.000 1.099 324 L CA 0.446 55.218 54.840 -0.114 0.000 0.872 324 L CB 0.196 42.208 42.059 -0.079 0.000 1.088 324 L HN 0.326 nan 8.230 nan 0.000 0.479 325 G N 0.511 109.117 108.800 -0.323 0.000 2.141 325 G HA2 -0.232 3.729 3.960 0.002 0.000 0.231 325 G HA3 -0.232 3.729 3.960 0.002 0.000 0.231 325 G C 0.240 175.022 174.900 -0.198 0.000 0.984 325 G CA -0.055 44.791 45.100 -0.424 0.000 0.660 325 G HN 0.044 nan 8.290 nan 0.000 0.525 326 V N 1.397 121.242 119.914 -0.114 0.000 2.557 326 V HA 0.402 4.523 4.120 0.002 0.000 0.301 326 V C 1.816 177.893 176.094 -0.027 0.000 1.026 326 V CA 0.580 62.843 62.300 -0.062 0.000 1.137 326 V CB 0.545 32.354 31.823 -0.024 0.000 0.917 326 V HN 0.997 nan 8.190 nan 0.000 0.484 327 G N 3.967 112.752 108.800 -0.026 0.000 2.368 327 G HA2 0.193 4.154 3.960 0.002 0.000 0.233 327 G HA3 0.193 4.154 3.960 0.002 0.000 0.233 327 G C 0.865 175.788 174.900 0.038 0.000 1.267 327 G CA 0.285 45.386 45.100 0.002 0.000 0.873 327 G HN 1.143 nan 8.290 nan 0.000 0.539 328 S N 0.081 115.808 115.700 0.044 0.000 2.603 328 S HA 0.177 4.648 4.470 0.002 0.000 0.232 328 S C 0.165 174.796 174.600 0.052 0.000 1.016 328 S CA -0.341 57.891 58.200 0.052 0.000 0.976 328 S CB 0.574 63.805 63.200 0.051 0.000 0.921 328 S HN 0.470 nan 8.310 nan 0.000 0.516 329 D N 2.532 122.965 120.400 0.054 0.000 2.348 329 D HA 0.458 5.099 4.640 0.002 0.000 0.249 329 D C -0.619 175.709 176.300 0.047 0.000 1.110 329 D CA -0.135 53.899 54.000 0.056 0.000 0.967 329 D CB 0.801 41.639 40.800 0.064 0.000 1.139 329 D HN 0.135 nan 8.370 nan 0.000 0.466 330 D N -0.474 119.955 120.400 0.049 0.000 2.348 330 D HA 0.435 5.076 4.640 0.002 0.000 0.249 330 D C -0.354 175.986 176.300 0.067 0.000 1.110 330 D CA 0.150 54.156 54.000 0.011 0.000 0.967 330 D CB 0.915 41.754 40.800 0.066 0.000 1.139 330 D HN 0.027 nan 8.370 nan 0.000 0.466 331 T N 0.111 114.674 114.554 0.015 0.000 2.991 331 T HA 0.413 4.763 4.350 0.002 0.000 0.303 331 T C -0.677 174.148 174.700 0.207 0.000 1.015 331 T CA -0.608 61.540 62.100 0.081 0.000 1.007 331 T CB 1.383 70.216 68.868 -0.058 0.000 1.034 331 T HN -0.011 nan 8.240 nan 0.000 0.446 332 V N 2.430 122.552 119.914 0.347 0.000 2.435 332 V HA 0.843 4.964 4.120 0.002 0.000 0.290 332 V C 0.060 176.379 176.094 0.374 0.000 1.030 332 V CA -0.786 61.766 62.300 0.420 0.000 0.881 332 V CB 1.532 33.549 31.823 0.323 0.000 0.983 332 V HN 1.088 nan 8.190 nan 0.000 0.445 333 A N 4.571 127.582 122.820 0.318 0.000 2.331 333 A HA 0.851 5.172 4.320 0.002 0.000 0.320 333 A C -0.907 176.831 177.584 0.258 0.000 1.138 333 A CA -0.525 51.639 52.037 0.212 0.000 0.790 333 A CB 1.524 20.466 19.000 -0.096 0.000 1.206 333 A HN 0.649 nan 8.150 nan 0.000 0.470 334 V N 1.981 122.056 119.914 0.270 0.000 2.409 334 V HA 0.761 4.882 4.120 0.002 0.000 0.291 334 V C 0.587 176.633 176.094 -0.079 0.000 1.020 334 V CA 0.017 62.391 62.300 0.122 0.000 0.848 334 V CB 1.644 33.620 31.823 0.255 0.000 0.990 334 V HN 1.210 nan 8.190 nan 0.000 0.430 335 G N 3.752 112.245 108.800 -0.512 0.000 2.571 335 G HA2 0.768 4.729 3.960 0.002 0.000 0.304 335 G HA3 0.768 4.729 3.960 0.002 0.000 0.304 335 G C -1.514 173.068 174.900 -0.530 0.000 1.314 335 G CA -0.550 44.127 45.100 -0.706 0.000 0.975 335 G HN 0.728 nan 8.290 nan 0.000 0.485 336 I N 2.055 122.487 120.570 -0.231 0.000 2.476 336 I HA 0.527 4.698 4.170 0.002 0.000 0.281 336 I C -1.301 174.818 176.117 0.003 0.000 1.040 336 I CA -0.782 60.477 61.300 -0.068 0.000 1.094 336 I CB 1.513 39.511 38.000 -0.002 0.000 1.219 336 I HN 0.190 nan 8.210 nan 0.000 0.450 337 V N 8.268 128.222 119.914 0.067 0.000 2.378 337 V HA 0.319 4.440 4.120 0.002 0.000 0.288 337 V C -0.705 175.486 176.094 0.162 0.000 1.016 337 V CA -0.555 61.805 62.300 0.101 0.000 0.840 337 V CB 1.444 33.345 31.823 0.130 0.000 0.994 337 V HN 0.620 nan 8.190 nan 0.000 0.431 338 Y N 5.313 125.645 120.300 0.054 0.000 2.376 338 Y HA 0.721 5.272 4.550 0.002 0.000 0.325 338 Y C 0.032 175.990 175.900 0.096 0.000 1.199 338 Y CA -0.287 57.864 58.100 0.085 0.000 1.206 338 Y CB 1.456 39.962 38.460 0.076 0.000 1.229 338 Y HN 0.735 nan 8.280 nan 0.000 0.480 339 Q N 5.001 124.293 119.800 -0.847 0.000 2.527 339 Q HA 0.458 4.799 4.340 0.002 0.000 0.280 339 Q C -2.091 173.607 176.000 -0.503 0.000 0.977 339 Q CA -0.913 54.608 55.803 -0.469 0.000 0.837 339 Q CB 2.081 30.691 28.738 -0.215 0.000 1.454 339 Q HN 0.681 nan 8.270 nan 0.000 0.387 340 F N 0.000 119.825 119.950 -0.208 0.000 2.286 340 F HA 0.000 4.528 4.527 0.002 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