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 3b9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKKIHINAF EMNCVGHIAH GLWRHPENQR HRYTDLNYWT ELAQLLEKGK DATA SEQUENCE FDALFLADVV GIYDVYRQSR DTAVREAVQI PVNDPLMLIS AMAYVTKHLA DATA SEQUENCE FAVTFSTTYE HPYGHARRMS TLDHLTKGRI AWNVVTSHLP SADKNFGIKK DATA SEQUENCE ILEHDERYDL ADEYLEVCYK LWEGSWEDNA VIRDIENNIY TDPSKVHEIN DATA SEQUENCE HSGKYFEVPG PHLCEPSPQR TPVIYQAGMS ERGREFAAKH AECVFLGGKD DATA SEQUENCE VETLKFFVDD IRKRAKKYGR NPDHIKMFAG ICVIVGKTHD EAMEKLNSFQ DATA SEQUENCE KYWSLEGHLA HYGGGTGYDL SKYSSNDYIG SISVGEIINN MSKLDGKWFK DATA SEQUENCE LSVGTPKKVA DEMQYLVEEA GIDGFNLVQY VSPGTFVDFI ELVVPELQKR DATA SEQUENCE GLYRVDYEEG TYREKLFGKG NYRLPDDHIA ARYR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 T N 4.721 119.250 114.554 -0.040 0.000 2.737 2 T HA 0.340 4.689 4.350 -0.003 0.000 0.296 2 T C -0.343 174.318 174.700 -0.065 0.000 0.922 2 T CA -0.375 61.696 62.100 -0.048 0.000 1.079 2 T CB 0.354 69.199 68.868 -0.039 0.000 0.892 2 T HN 0.534 nan 8.240 nan 0.000 0.514 3 K N 3.313 123.664 120.400 -0.082 0.000 2.319 3 K HA 0.274 4.592 4.320 -0.003 0.000 0.265 3 K C 0.225 176.738 176.600 -0.146 0.000 1.000 3 K CA -0.428 55.787 56.287 -0.120 0.000 0.943 3 K CB 0.363 32.782 32.500 -0.136 0.000 0.950 3 K HN 0.174 nan 8.250 nan 0.000 0.485 4 K N 1.769 122.046 120.400 -0.204 0.000 2.090 4 K HA 0.328 4.646 4.320 -0.003 0.000 0.250 4 K C 0.230 176.644 176.600 -0.310 0.000 1.004 4 K CA -0.533 55.626 56.287 -0.212 0.000 0.919 4 K CB 0.731 33.088 32.500 -0.239 0.000 1.045 4 K HN 0.601 nan 8.250 nan 0.000 0.471 5 I N 3.271 123.746 120.570 -0.158 0.000 2.312 5 I HA 0.038 4.206 4.170 -0.003 0.000 0.291 5 I C 0.524 176.581 176.117 -0.099 0.000 1.031 5 I CA -0.520 60.720 61.300 -0.100 0.000 1.293 5 I CB 0.328 38.435 38.000 0.179 0.000 1.403 5 I HN 0.208 nan 8.210 nan 0.000 0.484 6 H N 6.779 125.813 119.070 -0.059 0.000 2.848 6 H HA 0.299 4.853 4.556 -0.003 0.000 0.341 6 H C -0.189 175.263 175.328 0.206 0.000 1.060 6 H CA 0.062 56.126 56.048 0.027 0.000 1.444 6 H CB 1.216 31.004 29.762 0.044 0.000 1.446 6 H HN 0.281 nan 8.280 nan 0.000 0.583 7 I N 3.834 124.598 120.570 0.324 0.000 2.447 7 I HA 0.126 4.294 4.170 -0.003 0.000 0.287 7 I C -0.019 176.258 176.117 0.267 0.000 1.023 7 I CA -0.753 60.701 61.300 0.257 0.000 1.083 7 I CB 1.377 39.416 38.000 0.065 0.000 1.245 7 I HN 0.452 nan 8.210 nan 0.000 0.434 8 N N 4.016 122.905 118.700 0.315 0.000 2.417 8 N HA 0.648 5.386 4.740 -0.003 0.000 0.300 8 N C -0.313 175.365 175.510 0.280 0.000 1.102 8 N CA -0.483 52.740 53.050 0.289 0.000 0.886 8 N CB 2.345 40.944 38.487 0.187 0.000 1.203 8 N HN 0.645 nan 8.380 nan 0.000 0.496 9 A N 1.600 124.536 122.820 0.193 0.000 2.260 9 A HA 0.414 4.732 4.320 -0.003 0.000 0.308 9 A C -0.828 176.956 177.584 0.333 0.000 1.254 9 A CA -0.441 51.554 52.037 -0.070 0.000 0.874 9 A CB -0.292 18.171 19.000 -0.895 0.000 1.153 9 A HN 0.524 nan 8.150 nan 0.000 0.527 10 F N 2.737 122.860 119.950 0.287 0.000 2.421 10 F HA 0.452 4.977 4.527 -0.003 0.000 0.358 10 F C 0.325 176.379 175.800 0.425 0.000 1.115 10 F CA -0.088 58.056 58.000 0.239 0.000 1.160 10 F CB 0.520 39.550 39.000 0.049 0.000 1.123 10 F HN 0.603 nan 8.300 nan 0.000 0.508 11 E N 5.015 125.348 120.200 0.221 0.000 2.423 11 E HA 0.518 4.866 4.350 -0.003 0.000 0.269 11 E C -1.380 175.105 176.600 -0.193 0.000 0.948 11 E CA -0.895 55.599 56.400 0.156 0.000 0.802 11 E CB 2.786 32.764 29.700 0.464 0.000 1.339 11 E HN 0.702 nan 8.360 nan 0.000 0.445 12 M N 1.309 120.823 119.600 -0.143 0.000 2.365 12 M HA 0.275 4.753 4.480 -0.003 0.000 0.288 12 M C -1.335 175.022 176.300 0.096 0.000 1.152 12 M CA -0.218 54.922 55.300 -0.265 0.000 0.948 12 M CB 1.740 33.840 32.600 -0.833 0.000 1.729 12 M HN 0.383 nan 8.290 nan 0.000 0.487 13 N N 4.180 122.919 118.700 0.066 0.000 3.127 13 N HA 0.257 4.995 4.740 -0.003 0.000 0.317 13 N C -0.923 174.686 175.510 0.166 0.000 1.242 13 N CA -0.189 52.981 53.050 0.201 0.000 1.203 13 N CB -0.090 38.372 38.487 -0.041 0.000 1.462 13 N HN 0.643 nan 8.380 nan 0.000 0.546 14 C N -2.390 116.907 119.300 -0.005 0.000 3.258 14 C HA 0.453 4.911 4.460 -0.003 0.000 0.376 14 C C 1.402 176.065 174.990 -0.545 0.000 1.869 14 C CA -0.777 57.969 59.018 -0.454 0.000 1.189 14 C CB 0.572 28.143 27.740 -0.283 0.000 2.230 14 C HN 0.073 nan 8.230 nan 0.000 0.432 15 V N 1.315 120.880 119.914 -0.582 0.000 2.465 15 V HA 0.348 4.466 4.120 -0.003 0.000 0.230 15 V C 1.681 177.654 176.094 -0.202 0.000 1.084 15 V CA 1.539 63.608 62.300 -0.385 0.000 1.092 15 V CB -1.039 30.538 31.823 -0.410 0.000 0.730 15 V HN 1.226 nan 8.190 nan 0.000 0.491 16 G N -1.370 107.330 108.800 -0.166 0.000 2.350 16 G HA2 0.338 4.296 3.960 -0.003 0.000 0.306 16 G HA3 0.338 4.296 3.960 -0.003 0.000 0.306 16 G C 0.198 175.035 174.900 -0.105 0.000 1.094 16 G CA -0.056 44.988 45.100 -0.094 0.000 0.953 16 G HN 0.533 nan 8.290 nan 0.000 0.420 17 H N 2.064 120.950 119.070 -0.307 0.000 2.297 17 H HA 0.194 4.748 4.556 -0.003 0.000 0.317 17 H C 1.182 176.236 175.328 -0.457 0.000 1.062 17 H CA 0.461 56.336 56.048 -0.287 0.000 1.431 17 H CB 0.597 30.228 29.762 -0.218 0.000 1.452 17 H HN 0.487 nan 8.280 nan 0.000 0.565 18 I N 0.185 120.448 120.570 -0.512 0.000 3.739 18 I HA 0.194 4.362 4.170 -0.003 0.000 0.272 18 I C 0.867 176.637 176.117 -0.578 0.000 1.167 18 I CA 0.457 61.481 61.300 -0.461 0.000 1.386 18 I CB 0.237 38.225 38.000 -0.020 0.000 1.490 18 I HN 0.187 nan 8.210 nan 0.000 0.452 19 A N 1.286 123.899 122.820 -0.345 0.000 2.981 19 A HA 0.119 4.437 4.320 -0.003 0.000 0.280 19 A C -0.643 176.556 177.584 -0.642 0.000 1.797 19 A CA 0.074 51.860 52.037 -0.417 0.000 1.456 19 A CB -1.850 17.042 19.000 -0.179 0.000 1.057 19 A HN 0.406 nan 8.150 nan 0.000 0.602 20 H N 0.048 118.697 119.070 -0.701 0.000 2.929 20 H HA 0.370 4.924 4.556 -0.003 0.000 0.317 20 H C 1.487 176.526 175.328 -0.483 0.000 1.031 20 H CA 1.283 56.925 56.048 -0.677 0.000 1.466 20 H CB 0.758 29.901 29.762 -1.032 0.000 1.482 20 H HN 0.878 nan 8.280 nan 0.000 0.561 21 G N 2.393 111.158 108.800 -0.058 0.000 2.218 21 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.216 21 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.216 21 G C 0.823 175.629 174.900 -0.158 0.000 0.994 21 G CA 0.002 45.069 45.100 -0.055 0.000 0.637 21 G HN 0.507 nan 8.290 nan 0.000 0.505 22 L N 2.282 123.430 121.223 -0.126 0.000 2.610 22 L HA 0.254 4.592 4.340 -0.003 0.000 0.232 22 L C 2.561 179.333 176.870 -0.163 0.000 1.149 22 L CA 1.285 56.028 54.840 -0.161 0.000 0.872 22 L CB -0.634 41.295 42.059 -0.216 0.000 0.992 22 L HN 0.700 nan 8.230 nan 0.000 0.447 23 W N -0.939 120.309 121.300 -0.086 0.000 2.525 23 W HA -0.074 4.585 4.660 -0.003 0.000 0.259 23 W C 1.416 177.911 176.519 -0.040 0.000 1.253 23 W CA 0.082 57.389 57.345 -0.063 0.000 1.262 23 W CB -0.772 28.658 29.460 -0.051 0.000 1.122 23 W HN 0.157 nan 8.180 nan 0.000 0.607 24 R N -0.038 119.927 120.500 -0.891 0.000 2.276 24 R HA -0.031 4.308 4.340 -0.003 0.000 0.196 24 R C 0.233 176.117 176.300 -0.693 0.000 0.961 24 R CA 0.020 55.602 56.100 -0.864 0.000 1.024 24 R CB -0.572 29.233 30.300 -0.824 0.000 0.940 24 R HN 0.052 nan 8.270 nan 0.000 0.480 25 H N 1.843 120.369 119.070 -0.907 0.000 3.070 25 H HA 0.013 4.568 4.556 -0.003 0.000 0.313 25 H C -1.630 173.455 175.328 -0.405 0.000 0.997 25 H CA -1.358 54.103 56.048 -0.978 0.000 1.438 25 H CB 1.117 30.554 29.762 -0.543 0.000 1.455 25 H HN -0.166 nan 8.280 nan 0.000 0.575 26 P HA -0.193 nan 4.420 nan 0.000 0.217 26 P C 0.374 177.590 177.300 -0.139 0.000 1.148 26 P CA 1.752 64.672 63.100 -0.299 0.000 0.834 26 P CB 0.265 31.795 31.700 -0.284 0.000 0.783 27 E N -1.800 118.343 120.200 -0.095 0.000 2.474 27 E HA 0.036 4.384 4.350 -0.003 0.000 0.194 27 E C 0.667 177.351 176.600 0.141 0.000 1.041 27 E CA -0.267 56.199 56.400 0.111 0.000 0.874 27 E CB -0.214 29.626 29.700 0.233 0.000 0.914 27 E HN 0.384 nan 8.360 nan 0.000 0.498 28 N N 0.962 119.740 118.700 0.130 0.000 2.424 28 N HA 0.029 4.767 4.740 -0.003 0.000 0.257 28 N C 0.126 175.658 175.510 0.037 0.000 1.250 28 N CA 0.143 53.232 53.050 0.065 0.000 0.946 28 N CB 0.506 39.015 38.487 0.036 0.000 1.175 28 N HN -0.046 nan 8.380 nan 0.000 0.477 29 Q N 0.921 120.674 119.800 -0.079 0.000 2.063 29 Q HA 0.190 4.528 4.340 -0.003 0.000 0.245 29 Q C 0.294 175.993 176.000 -0.502 0.000 0.828 29 Q CA -0.433 55.181 55.803 -0.316 0.000 1.089 29 Q CB 0.831 29.427 28.738 -0.235 0.000 1.232 29 Q HN 0.441 nan 8.270 nan 0.000 0.445 30 R N 0.123 120.468 120.500 -0.257 0.000 2.193 30 R HA -0.128 4.211 4.340 -0.003 0.000 0.229 30 R C 1.337 177.544 176.300 -0.156 0.000 1.110 30 R CA 1.264 57.220 56.100 -0.240 0.000 0.988 30 R CB -0.546 29.706 30.300 -0.080 0.000 0.871 30 R HN 0.590 nan 8.270 nan 0.000 0.458 31 H N -1.414 117.640 119.070 -0.026 0.000 2.562 31 H HA 0.191 4.745 4.556 -0.003 0.000 0.272 31 H C 0.977 176.310 175.328 0.008 0.000 1.019 31 H CA 0.357 56.427 56.048 0.036 0.000 1.160 31 H CB -0.165 29.620 29.762 0.038 0.000 1.334 31 H HN -0.014 nan 8.280 nan 0.000 0.611 32 R N 0.229 120.497 120.500 -0.387 0.000 2.509 32 R HA 0.053 4.391 4.340 -0.003 0.000 0.300 32 R C 0.541 176.622 176.300 -0.364 0.000 0.985 32 R CA 0.107 55.987 56.100 -0.365 0.000 1.092 32 R CB -0.052 29.957 30.300 -0.485 0.000 1.237 32 R HN 0.592 nan 8.270 nan 0.000 0.546 33 Y N -0.081 120.006 120.300 -0.355 0.000 2.333 33 Y HA -0.153 4.395 4.550 -0.003 0.000 0.290 33 Y C 2.141 178.202 175.900 0.267 0.000 1.144 33 Y CA 1.409 59.474 58.100 -0.058 0.000 1.228 33 Y CB -0.567 37.916 38.460 0.039 0.000 0.985 33 Y HN -0.117 nan 8.280 nan 0.000 0.542 34 T N -2.762 111.296 114.554 -0.827 0.000 3.055 34 T HA -0.061 4.287 4.350 -0.003 0.000 0.265 34 T C 0.309 174.918 174.700 -0.151 0.000 1.111 34 T CA 0.448 62.189 62.100 -0.598 0.000 1.118 34 T CB -0.483 68.023 68.868 -0.603 0.000 0.909 34 T HN 0.363 nan 8.240 nan 0.000 0.501 35 D N 0.818 121.189 120.400 -0.047 0.000 2.312 35 D HA 0.176 4.814 4.640 -0.003 0.000 0.252 35 D C 0.938 177.366 176.300 0.212 0.000 1.150 35 D CA -0.782 53.252 54.000 0.055 0.000 0.870 35 D CB 1.136 41.958 40.800 0.038 0.000 1.153 35 D HN 0.005 nan 8.370 nan 0.000 0.457 36 L N 4.646 125.972 121.223 0.171 0.000 2.141 36 L HA -0.065 4.273 4.340 -0.003 0.000 0.209 36 L C 1.222 178.228 176.870 0.227 0.000 1.094 36 L CA 1.665 56.639 54.840 0.223 0.000 0.763 36 L CB -0.769 41.350 42.059 0.100 0.000 0.908 36 L HN 0.423 nan 8.230 nan 0.000 0.437 37 N N -1.843 116.947 118.700 0.149 0.000 2.309 37 N HA -0.228 4.510 4.740 -0.003 0.000 0.182 37 N C 1.623 177.181 175.510 0.080 0.000 1.018 37 N CA 1.338 54.450 53.050 0.104 0.000 0.876 37 N CB -0.481 38.049 38.487 0.071 0.000 0.972 37 N HN 0.541 nan 8.380 nan 0.000 0.434 38 Y N -0.260 120.014 120.300 -0.043 0.000 2.145 38 Y HA -0.227 4.321 4.550 -0.003 0.000 0.286 38 Y C 1.467 177.234 175.900 -0.222 0.000 1.145 38 Y CA 1.561 59.541 58.100 -0.199 0.000 1.148 38 Y CB -0.491 37.740 38.460 -0.382 0.000 0.981 38 Y HN 0.088 nan 8.280 nan 0.000 0.507 39 W N 0.618 121.894 121.300 -0.040 0.000 2.379 39 W HA -0.148 4.511 4.660 -0.003 0.000 0.307 39 W C 2.951 179.409 176.519 -0.102 0.000 1.200 39 W CA 2.551 59.832 57.345 -0.106 0.000 1.297 39 W CB -1.155 28.340 29.460 0.058 0.000 1.140 39 W HN 0.190 nan 8.180 nan 0.000 0.507 40 T N -1.450 113.205 114.554 0.169 0.000 2.746 40 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 40 T C 1.443 176.157 174.700 0.023 0.000 1.039 40 T CA 1.720 63.881 62.100 0.103 0.000 1.142 40 T CB -0.601 68.327 68.868 0.101 0.000 0.866 40 T HN 0.223 nan 8.240 nan 0.000 0.444 41 E N 0.704 120.878 120.200 -0.042 0.000 2.110 41 E HA -0.025 4.323 4.350 -0.003 0.000 0.193 41 E C 2.061 178.582 176.600 -0.132 0.000 0.988 41 E CA 1.032 57.384 56.400 -0.079 0.000 0.804 41 E CB -0.293 29.349 29.700 -0.096 0.000 0.745 41 E HN 0.367 nan 8.360 nan 0.000 0.458 42 L N 0.874 121.944 121.223 -0.256 0.000 2.017 42 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 42 L C 2.157 178.965 176.870 -0.104 0.000 1.073 42 L CA 2.096 56.780 54.840 -0.260 0.000 0.745 42 L CB -0.787 41.002 42.059 -0.451 0.000 0.894 42 L HN 0.048 nan 8.230 nan 0.000 0.432 43 A N -0.829 121.991 122.820 -0.001 0.000 1.883 43 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 43 A C 2.167 179.762 177.584 0.017 0.000 1.186 43 A CA 2.056 54.136 52.037 0.071 0.000 0.624 43 A CB -0.703 18.419 19.000 0.204 0.000 0.822 43 A HN 0.694 nan 8.150 nan 0.000 0.444 44 Q N -1.030 118.776 119.800 0.011 0.000 2.096 44 Q HA -0.182 4.156 4.340 -0.003 0.000 0.204 44 Q C 2.140 178.148 176.000 0.012 0.000 0.982 44 Q CA 1.486 57.296 55.803 0.012 0.000 0.850 44 Q CB -0.454 28.287 28.738 0.006 0.000 0.901 44 Q HN 0.640 nan 8.270 nan 0.000 0.422 45 L N 0.874 122.086 121.223 -0.019 0.000 1.970 45 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 45 L C 2.050 178.906 176.870 -0.024 0.000 1.071 45 L CA 1.719 56.550 54.840 -0.014 0.000 0.751 45 L CB -0.603 41.431 42.059 -0.041 0.000 0.889 45 L HN 0.186 nan 8.230 nan 0.000 0.432 46 L N -0.489 120.642 121.223 -0.153 0.000 2.081 46 L HA -0.266 4.072 4.340 -0.003 0.000 0.212 46 L C 2.643 179.579 176.870 0.110 0.000 1.080 46 L CA 1.931 56.612 54.840 -0.266 0.000 0.754 46 L CB -0.756 41.032 42.059 -0.451 0.000 0.893 46 L HN 0.516 nan 8.230 nan 0.000 0.433 47 E N 1.176 121.442 120.200 0.110 0.000 2.028 47 E HA -0.251 4.097 4.350 -0.003 0.000 0.191 47 E C 2.027 178.818 176.600 0.318 0.000 0.988 47 E CA 1.463 58.005 56.400 0.236 0.000 0.799 47 E CB 0.116 29.873 29.700 0.095 0.000 0.755 47 E HN 0.479 nan 8.360 nan 0.000 0.447 48 K N -0.502 120.019 120.400 0.202 0.000 2.442 48 K HA -0.037 4.281 4.320 -0.003 0.000 0.198 48 K C 1.534 178.265 176.600 0.219 0.000 1.044 48 K CA 1.462 57.861 56.287 0.188 0.000 0.948 48 K CB -0.274 32.298 32.500 0.121 0.000 0.762 48 K HN 0.137 nan 8.250 nan 0.000 0.472 49 G N 0.387 109.365 108.800 0.295 0.000 3.088 49 G HA2 0.017 3.976 3.960 -0.003 0.000 0.217 49 G HA3 0.017 3.976 3.960 -0.003 0.000 0.217 49 G C -0.292 174.893 174.900 0.474 0.000 1.159 49 G CA -0.506 44.835 45.100 0.401 0.000 0.760 49 G HN 0.153 nan 8.290 nan 0.000 0.550 50 K N -0.837 119.772 120.400 0.348 0.000 3.281 50 K HA -0.183 4.135 4.320 -0.003 0.000 0.295 50 K C -0.082 176.561 176.600 0.072 0.000 1.233 50 K CA 0.349 56.624 56.287 -0.019 0.000 0.866 50 K CB -2.440 29.935 32.500 -0.208 0.000 1.265 50 K HN 0.373 nan 8.250 nan 0.000 0.482 51 F N 1.563 121.639 119.950 0.210 0.000 2.553 51 F HA -0.024 4.502 4.527 -0.003 0.000 0.356 51 F C 2.110 178.016 175.800 0.177 0.000 1.142 51 F CA 0.302 58.406 58.000 0.175 0.000 1.322 51 F CB 0.432 39.475 39.000 0.072 0.000 1.126 51 F HN -0.053 nan 8.300 nan 0.000 0.599 52 D N 1.059 121.622 120.400 0.271 0.000 2.084 52 D HA 0.145 4.783 4.640 -0.003 0.000 0.196 52 D C 0.169 176.549 176.300 0.134 0.000 0.985 52 D CA 1.846 56.010 54.000 0.273 0.000 0.826 52 D CB 0.118 41.108 40.800 0.316 0.000 0.978 52 D HN 0.512 nan 8.370 nan 0.000 0.456 53 A N -0.956 121.906 122.820 0.069 0.000 2.610 53 A HA 0.499 4.817 4.320 -0.003 0.000 0.291 53 A C -1.757 175.751 177.584 -0.126 0.000 1.086 53 A CA -0.682 51.226 52.037 -0.216 0.000 0.677 53 A CB 0.770 19.501 19.000 -0.449 0.000 1.278 53 A HN 0.118 nan 8.150 nan 0.000 0.414 54 L N 1.566 122.634 121.223 -0.259 0.000 2.260 54 L HA 0.555 4.893 4.340 -0.003 0.000 0.289 54 L C -1.248 175.660 176.870 0.064 0.000 1.057 54 L CA -0.478 54.336 54.840 -0.045 0.000 0.811 54 L CB 0.300 42.385 42.059 0.044 0.000 1.184 54 L HN 0.745 nan 8.230 nan 0.000 0.429 55 F N 6.397 126.367 119.950 0.033 0.000 2.371 55 F HA 0.392 4.917 4.527 -0.003 0.000 0.363 55 F C -0.663 175.244 175.800 0.179 0.000 1.122 55 F CA -0.837 57.194 58.000 0.053 0.000 1.129 55 F CB 0.831 39.865 39.000 0.057 0.000 1.173 55 F HN 0.347 nan 8.300 nan 0.000 0.489 56 L N 7.045 128.539 121.223 0.451 0.000 2.262 56 L HA 0.525 4.864 4.340 -0.003 0.000 0.288 56 L C 0.296 177.406 176.870 0.400 0.000 1.035 56 L CA -0.559 54.474 54.840 0.322 0.000 0.820 56 L CB 1.181 43.311 42.059 0.119 0.000 1.204 56 L HN 0.699 nan 8.230 nan 0.000 0.424 57 A N 2.835 125.818 122.820 0.271 0.000 2.259 57 A HA 0.628 4.946 4.320 -0.003 0.000 0.278 57 A C -0.754 176.922 177.584 0.153 0.000 1.107 57 A CA -0.129 52.095 52.037 0.311 0.000 0.828 57 A CB 1.101 20.218 19.000 0.196 0.000 1.111 57 A HN 0.713 nan 8.150 nan 0.000 0.498 58 D N -2.712 117.809 120.400 0.201 0.000 2.683 58 D HA 0.456 5.094 4.640 -0.003 0.000 0.246 58 D C -1.621 174.767 176.300 0.148 0.000 1.238 58 D CA 0.343 54.424 54.000 0.136 0.000 0.759 58 D CB 1.940 42.821 40.800 0.134 0.000 1.349 58 D HN 1.137 nan 8.370 nan 0.000 0.426 59 V N 0.465 120.445 119.914 0.110 0.000 2.817 59 V HA 0.547 4.665 4.120 -0.003 0.000 0.303 59 V C 0.344 176.468 176.094 0.050 0.000 1.151 59 V CA -0.532 61.813 62.300 0.075 0.000 0.929 59 V CB 1.163 33.065 31.823 0.132 0.000 1.030 59 V HN 0.694 nan 8.190 nan 0.000 0.427 60 V N 0.876 120.798 119.914 0.014 0.000 3.621 60 V HA 0.702 4.820 4.120 -0.003 0.000 0.285 60 V C 0.920 177.006 176.094 -0.013 0.000 1.346 60 V CA 0.858 63.177 62.300 0.032 0.000 1.104 60 V CB -0.408 31.453 31.823 0.062 0.000 0.913 60 V HN 1.236 nan 8.190 nan 0.000 0.432 61 G N -0.104 108.666 108.800 -0.050 0.000 2.597 61 G HA2 0.768 4.726 3.960 -0.003 0.000 0.317 61 G HA3 0.768 4.726 3.960 -0.003 0.000 0.317 61 G C -0.909 173.962 174.900 -0.049 0.000 1.230 61 G CA -0.973 44.079 45.100 -0.081 0.000 0.996 61 G HN 0.209 nan 8.290 nan 0.000 0.490 62 I N -0.636 119.905 120.570 -0.048 0.000 2.562 62 I HA 0.239 4.408 4.170 -0.003 0.000 0.301 62 I C -0.971 175.146 176.117 0.000 0.000 1.003 62 I CA -0.830 60.492 61.300 0.038 0.000 1.127 62 I CB 2.223 40.246 38.000 0.038 0.000 1.304 62 I HN 0.398 nan 8.210 nan 0.000 0.446 63 Y N 3.475 123.799 120.300 0.039 0.000 2.636 63 Y HA 0.087 4.635 4.550 -0.003 0.000 0.341 63 Y C 0.365 176.308 175.900 0.072 0.000 1.169 63 Y CA -0.482 57.661 58.100 0.072 0.000 1.498 63 Y CB -0.099 38.410 38.460 0.083 0.000 1.362 63 Y HN 0.490 nan 8.280 nan 0.000 0.494 64 D N 0.141 120.622 120.400 0.134 0.000 2.696 64 D HA 0.070 4.708 4.640 -0.003 0.000 0.269 64 D C 0.688 177.050 176.300 0.104 0.000 1.319 64 D CA 0.033 54.099 54.000 0.109 0.000 0.826 64 D CB -0.301 40.534 40.800 0.058 0.000 1.086 64 D HN 0.329 nan 8.370 nan 0.000 0.481 65 V N -0.296 119.709 119.914 0.150 0.000 2.575 65 V HA 0.013 4.132 4.120 -0.003 0.000 0.242 65 V C 0.559 176.775 176.094 0.204 0.000 1.045 65 V CA 0.280 62.670 62.300 0.150 0.000 1.065 65 V CB -0.681 31.232 31.823 0.150 0.000 0.717 65 V HN 0.267 nan 8.190 nan 0.000 0.467 66 Y N 2.540 122.922 120.300 0.138 0.000 2.605 66 Y HA 0.249 4.797 4.550 -0.003 0.000 0.336 66 Y C 1.153 177.113 175.900 0.100 0.000 1.111 66 Y CA -0.467 57.715 58.100 0.137 0.000 1.422 66 Y CB -0.515 38.030 38.460 0.142 0.000 1.193 66 Y HN 0.229 nan 8.280 nan 0.000 0.526 67 R N 3.804 124.059 120.500 -0.408 0.000 3.776 67 R HA -0.289 4.049 4.340 -0.003 0.000 0.312 67 R C -0.005 176.214 176.300 -0.135 0.000 1.181 67 R CA 0.928 56.806 56.100 -0.370 0.000 0.836 67 R CB -1.753 28.231 30.300 -0.526 0.000 1.324 67 R HN 0.984 nan 8.270 nan 0.000 0.501 68 Q N -0.560 119.212 119.800 -0.047 0.000 2.423 68 Q HA -0.223 4.115 4.340 -0.003 0.000 0.332 68 Q C -0.638 175.358 176.000 -0.006 0.000 1.355 68 Q CA 1.398 57.197 55.803 -0.007 0.000 0.947 68 Q CB -0.764 27.966 28.738 -0.013 0.000 1.189 68 Q HN 0.463 nan 8.270 nan 0.000 0.418 69 S N -1.746 113.961 115.700 0.012 0.000 2.586 69 S HA 0.427 4.895 4.470 -0.003 0.000 0.277 69 S C 0.157 174.789 174.600 0.053 0.000 1.131 69 S CA -0.536 57.676 58.200 0.019 0.000 0.848 69 S CB 1.138 64.337 63.200 -0.002 0.000 1.091 69 S HN 0.446 nan 8.310 nan 0.000 0.453 70 R N 1.508 122.037 120.500 0.048 0.000 2.297 70 R HA 0.209 4.547 4.340 -0.003 0.000 0.197 70 R C 0.461 176.793 176.300 0.053 0.000 0.943 70 R CA 0.658 56.797 56.100 0.064 0.000 1.038 70 R CB -0.454 29.873 30.300 0.045 0.000 0.957 70 R HN 0.440 nan 8.270 nan 0.000 0.484 71 D N 1.701 122.125 120.400 0.039 0.000 2.126 71 D HA -0.178 4.460 4.640 -0.003 0.000 0.190 71 D C 1.528 177.856 176.300 0.046 0.000 1.001 71 D CA 2.297 56.316 54.000 0.032 0.000 0.841 71 D CB -0.513 40.301 40.800 0.024 0.000 0.949 71 D HN 0.227 nan 8.370 nan 0.000 0.446 72 T N 0.805 115.409 114.554 0.083 0.000 2.684 72 T HA -0.173 4.175 4.350 -0.003 0.000 0.267 72 T C 2.026 176.754 174.700 0.047 0.000 1.036 72 T CA 1.927 64.094 62.100 0.110 0.000 1.148 72 T CB -0.480 68.544 68.868 0.259 0.000 0.863 72 T HN 0.259 nan 8.240 nan 0.000 0.436 73 A N 0.817 123.668 122.820 0.051 0.000 1.883 73 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 73 A C 2.625 180.185 177.584 -0.041 0.000 1.186 73 A CA 1.580 53.611 52.037 -0.011 0.000 0.624 73 A CB -1.073 17.971 19.000 0.073 0.000 0.822 73 A HN 0.354 nan 8.150 nan 0.000 0.444 74 V N -0.114 119.792 119.914 -0.014 0.000 2.270 74 V HA -0.236 3.882 4.120 -0.003 0.000 0.245 74 V C 2.641 178.700 176.094 -0.059 0.000 1.043 74 V CA 2.208 64.485 62.300 -0.039 0.000 1.014 74 V CB -0.768 31.043 31.823 -0.021 0.000 0.645 74 V HN 0.674 nan 8.190 nan 0.000 0.447 75 R N 0.166 120.653 120.500 -0.022 0.000 2.117 75 R HA -0.191 4.147 4.340 -0.003 0.000 0.243 75 R C 1.633 177.929 176.300 -0.007 0.000 1.143 75 R CA 1.858 57.954 56.100 -0.007 0.000 0.968 75 R CB -0.042 30.278 30.300 0.034 0.000 0.863 75 R HN 0.607 nan 8.270 nan 0.000 0.444 76 E N -0.923 119.267 120.200 -0.018 0.000 2.501 76 E HA 0.140 4.489 4.350 -0.003 0.000 0.200 76 E C -0.119 176.422 176.600 -0.098 0.000 1.016 76 E CA 0.383 56.795 56.400 0.020 0.000 0.921 76 E CB 1.118 30.835 29.700 0.030 0.000 1.034 76 E HN 0.407 nan 8.360 nan 0.000 0.468 77 A N 0.993 123.700 122.820 -0.189 0.000 2.745 77 A HA -0.176 4.142 4.320 -0.003 0.000 0.296 77 A C 0.497 177.976 177.584 -0.175 0.000 1.500 77 A CA 0.434 52.329 52.037 -0.236 0.000 0.766 77 A CB -2.318 16.442 19.000 -0.399 0.000 1.030 77 A HN 0.136 nan 8.150 nan 0.000 0.489 78 V N 1.236 121.029 119.914 -0.201 0.000 2.341 78 V HA 0.176 4.294 4.120 -0.003 0.000 0.248 78 V C 1.308 177.235 176.094 -0.278 0.000 1.107 78 V CA 1.060 63.158 62.300 -0.337 0.000 1.069 78 V CB -0.239 31.241 31.823 -0.572 0.000 1.177 78 V HN 0.817 nan 8.190 nan 0.000 0.492 79 Q N 2.462 122.155 119.800 -0.178 0.000 2.457 79 Q HA -0.221 4.117 4.340 -0.003 0.000 0.283 79 Q C -0.272 175.702 176.000 -0.044 0.000 1.234 79 Q CA 1.006 56.750 55.803 -0.099 0.000 0.877 79 Q CB -0.794 27.917 28.738 -0.045 0.000 1.250 79 Q HN 0.794 nan 8.270 nan 0.000 0.481 80 I N -1.118 119.389 120.570 -0.106 0.000 2.741 80 I HA 0.340 4.508 4.170 -0.003 0.000 0.288 80 I C -2.453 173.574 176.117 -0.149 0.000 1.482 80 I CA -2.252 58.997 61.300 -0.085 0.000 1.050 80 I CB 1.852 39.841 38.000 -0.018 0.000 1.388 80 I HN -0.182 nan 8.210 nan 0.000 0.428 81 P HA 0.145 nan 4.420 nan 0.000 0.269 81 P C -1.249 175.980 177.300 -0.119 0.000 1.217 81 P CA -0.037 63.015 63.100 -0.080 0.000 0.783 81 P CB 1.055 32.760 31.700 0.009 0.000 0.898 82 V N 1.318 121.222 119.914 -0.017 0.000 2.577 82 V HA 0.379 4.497 4.120 -0.003 0.000 0.303 82 V C 0.080 176.219 176.094 0.075 0.000 1.042 82 V CA -0.694 61.608 62.300 0.004 0.000 0.872 82 V CB 1.357 33.191 31.823 0.018 0.000 0.998 82 V HN 0.530 nan 8.190 nan 0.000 0.423 83 N N 1.553 120.326 118.700 0.121 0.000 2.459 83 N HA 0.378 5.116 4.740 -0.003 0.000 0.288 83 N C -1.115 174.416 175.510 0.036 0.000 1.186 83 N CA -0.885 52.227 53.050 0.103 0.000 0.917 83 N CB 1.508 40.090 38.487 0.159 0.000 1.219 83 N HN 0.798 nan 8.380 nan 0.000 0.525 84 D N 1.093 121.499 120.400 0.010 0.000 2.425 84 D HA 0.045 4.683 4.640 -0.003 0.000 0.247 84 D C -1.527 174.728 176.300 -0.076 0.000 1.147 84 D CA -1.742 52.256 54.000 -0.004 0.000 0.879 84 D CB 1.030 41.831 40.800 0.002 0.000 1.179 84 D HN 0.291 nan 8.370 nan 0.000 0.456 85 P HA -0.073 nan 4.420 nan 0.000 0.219 85 P C 1.712 178.907 177.300 -0.176 0.000 1.154 85 P CA 0.358 63.363 63.100 -0.157 0.000 0.826 85 P CB 0.380 32.036 31.700 -0.072 0.000 0.795 86 L N -0.805 120.351 121.223 -0.112 0.000 2.187 86 L HA -0.092 4.246 4.340 -0.003 0.000 0.213 86 L C 2.592 179.358 176.870 -0.173 0.000 1.100 86 L CA 1.473 56.229 54.840 -0.140 0.000 0.765 86 L CB -1.102 40.883 42.059 -0.123 0.000 0.904 86 L HN -0.098 nan 8.230 nan 0.000 0.437 87 M N -1.381 118.122 119.600 -0.161 0.000 2.630 87 M HA -0.053 4.425 4.480 -0.003 0.000 0.254 87 M C 1.881 178.054 176.300 -0.212 0.000 1.092 87 M CA 1.212 56.415 55.300 -0.162 0.000 1.087 87 M CB -0.656 31.868 32.600 -0.127 0.000 1.453 87 M HN 0.281 nan 8.290 nan 0.000 0.509 88 L N -0.923 120.129 121.223 -0.286 0.000 2.416 88 L HA -0.026 4.312 4.340 -0.003 0.000 0.216 88 L C 2.105 178.772 176.870 -0.338 0.000 1.098 88 L CA -0.175 54.450 54.840 -0.358 0.000 0.840 88 L CB -0.251 41.448 42.059 -0.600 0.000 0.981 88 L HN 0.115 nan 8.230 nan 0.000 0.462 89 I N 0.406 120.757 120.570 -0.365 0.000 2.076 89 I HA -0.306 3.862 4.170 -0.003 0.000 0.237 89 I C 2.871 178.706 176.117 -0.471 0.000 1.059 89 I CA 2.061 63.049 61.300 -0.520 0.000 1.317 89 I CB -1.608 36.130 38.000 -0.436 0.000 1.037 89 I HN 0.351 nan 8.210 nan 0.000 0.398 90 S N 1.674 117.200 115.700 -0.291 0.000 2.387 90 S HA -0.205 4.263 4.470 -0.003 0.000 0.230 90 S C 2.214 176.736 174.600 -0.130 0.000 1.035 90 S CA 1.433 59.515 58.200 -0.197 0.000 1.014 90 S CB -0.837 62.272 63.200 -0.152 0.000 0.836 90 S HN 0.461 nan 8.310 nan 0.000 0.466 91 A N 2.101 124.845 122.820 -0.127 0.000 1.855 91 A HA 0.128 4.446 4.320 -0.003 0.000 0.215 91 A C 2.444 180.035 177.584 0.011 0.000 1.191 91 A CA 1.654 53.674 52.037 -0.029 0.000 0.613 91 A CB -0.782 18.203 19.000 -0.024 0.000 0.829 91 A HN 0.579 nan 8.150 nan 0.000 0.442 92 M N -0.542 118.996 119.600 -0.103 0.000 2.213 92 M HA -0.123 4.355 4.480 -0.003 0.000 0.263 92 M C 2.478 178.738 176.300 -0.067 0.000 1.062 92 M CA 1.237 56.499 55.300 -0.063 0.000 1.105 92 M CB -0.410 32.119 32.600 -0.119 0.000 1.385 92 M HN 0.513 nan 8.290 nan 0.000 0.417 93 A N -0.294 122.352 122.820 -0.290 0.000 1.873 93 A HA -0.217 4.101 4.320 -0.003 0.000 0.215 93 A C 1.993 179.597 177.584 0.032 0.000 1.186 93 A CA 1.377 53.342 52.037 -0.119 0.000 0.616 93 A CB -1.095 17.780 19.000 -0.208 0.000 0.823 93 A HN 0.578 nan 8.150 nan 0.000 0.442 94 Y N 0.112 120.360 120.300 -0.085 0.000 2.207 94 Y HA -0.146 4.402 4.550 -0.003 0.000 0.287 94 Y C 2.177 178.061 175.900 -0.028 0.000 1.156 94 Y CA 1.933 60.000 58.100 -0.055 0.000 1.182 94 Y CB -0.322 38.102 38.460 -0.059 0.000 0.979 94 Y HN 0.061 nan 8.280 nan 0.000 0.521 95 V N 0.269 120.114 119.914 -0.114 0.000 3.306 95 V HA -0.015 4.103 4.120 -0.003 0.000 0.264 95 V C 0.786 176.806 176.094 -0.123 0.000 1.149 95 V CA 1.292 63.476 62.300 -0.193 0.000 1.143 95 V CB -0.684 31.131 31.823 -0.015 0.000 0.767 95 V HN 0.628 nan 8.190 nan 0.000 0.476 96 T N -3.647 110.877 114.554 -0.050 0.000 2.942 96 T HA 0.400 4.748 4.350 -0.003 0.000 0.289 96 T C 0.480 175.110 174.700 -0.116 0.000 1.044 96 T CA -0.481 61.591 62.100 -0.048 0.000 1.023 96 T CB 2.515 71.401 68.868 0.031 0.000 1.123 96 T HN 0.084 nan 8.240 nan 0.000 0.512 97 K N -1.188 119.095 120.400 -0.194 0.000 2.367 97 K HA 0.157 4.475 4.320 -0.003 0.000 0.198 97 K C 1.307 177.575 176.600 -0.553 0.000 1.132 97 K CA -0.106 55.973 56.287 -0.346 0.000 0.941 97 K CB 0.330 32.601 32.500 -0.381 0.000 1.052 97 K HN 0.718 nan 8.250 nan 0.000 0.507 98 H N -0.046 118.789 119.070 -0.392 0.000 2.927 98 H HA 0.114 4.668 4.556 -0.003 0.000 0.255 98 H C 0.346 175.335 175.328 -0.564 0.000 0.974 98 H CA -0.309 55.387 56.048 -0.586 0.000 1.199 98 H CB 0.438 29.465 29.762 -1.223 0.000 1.447 98 H HN 0.092 nan 8.280 nan 0.000 0.467 99 L N 2.739 123.705 121.223 -0.429 0.000 2.540 99 L HA 0.165 4.503 4.340 -0.003 0.000 0.276 99 L C 0.229 176.723 176.870 -0.628 0.000 1.212 99 L CA 0.378 54.984 54.840 -0.390 0.000 0.893 99 L CB -0.118 41.744 42.059 -0.327 0.000 1.138 99 L HN 0.066 nan 8.230 nan 0.000 0.491 100 A N 5.754 128.166 122.820 -0.680 0.000 2.256 100 A HA 0.735 5.053 4.320 -0.003 0.000 0.318 100 A C -1.094 175.787 177.584 -1.171 0.000 1.103 100 A CA -0.465 51.071 52.037 -0.834 0.000 0.860 100 A CB 0.740 19.110 19.000 -1.050 0.000 1.182 100 A HN 0.637 nan 8.150 nan 0.000 0.501 101 F N -0.144 119.589 119.950 -0.361 0.000 2.539 101 F HA 0.577 5.102 4.527 -0.003 0.000 0.328 101 F C 0.435 176.043 175.800 -0.321 0.000 1.148 101 F CA -0.375 57.459 58.000 -0.277 0.000 0.940 101 F CB 1.951 40.843 39.000 -0.181 0.000 1.194 101 F HN 0.627 nan 8.300 nan 0.000 0.438 102 A N 3.111 125.762 122.820 -0.281 0.000 2.249 102 A HA 0.705 5.023 4.320 -0.003 0.000 0.314 102 A C -1.115 176.271 177.584 -0.329 0.000 1.290 102 A CA -0.762 50.981 52.037 -0.491 0.000 0.893 102 A CB 1.118 19.389 19.000 -1.216 0.000 1.165 102 A HN 0.654 nan 8.150 nan 0.000 0.530 103 V N 3.470 123.316 119.914 -0.113 0.000 2.459 103 V HA 0.540 4.658 4.120 -0.003 0.000 0.295 103 V C 0.283 176.502 176.094 0.208 0.000 1.029 103 V CA -0.167 62.152 62.300 0.032 0.000 0.874 103 V CB 1.813 33.657 31.823 0.036 0.000 0.985 103 V HN 0.914 nan 8.190 nan 0.000 0.438 104 T N 7.668 122.373 114.554 0.252 0.000 2.884 104 T HA 0.442 4.790 4.350 -0.003 0.000 0.298 104 T C -0.873 174.093 174.700 0.444 0.000 0.998 104 T CA 0.496 62.826 62.100 0.383 0.000 1.124 104 T CB 0.135 69.224 68.868 0.370 0.000 0.931 104 T HN 0.596 nan 8.240 nan 0.000 0.531 105 F N 2.370 122.532 119.950 0.353 0.000 2.651 105 F HA 0.400 4.925 4.527 -0.003 0.000 0.329 105 F C -0.084 175.803 175.800 0.145 0.000 1.186 105 F CA -0.770 57.315 58.000 0.142 0.000 1.046 105 F CB 1.300 40.161 39.000 -0.232 0.000 1.296 105 F HN 0.522 nan 8.300 nan 0.000 0.497 106 S N 2.455 117.688 115.700 -0.779 0.000 2.576 106 S HA 0.289 4.757 4.470 -0.003 0.000 0.276 106 S C 0.972 174.965 174.600 -1.012 0.000 1.339 106 S CA 0.414 58.194 58.200 -0.700 0.000 1.039 106 S CB 0.959 63.857 63.200 -0.503 0.000 0.902 106 S HN 0.848 nan 8.310 nan 0.000 0.516 107 T N 0.438 114.540 114.554 -0.753 0.000 3.044 107 T HA 0.157 4.505 4.350 -0.003 0.000 0.260 107 T C 1.235 175.625 174.700 -0.518 0.000 1.019 107 T CA 0.123 61.682 62.100 -0.902 0.000 0.921 107 T CB -0.188 68.055 68.868 -1.042 0.000 1.053 107 T HN 0.544 nan 8.240 nan 0.000 0.533 108 T N 0.944 115.091 114.554 -0.678 0.000 3.067 108 T HA 0.159 4.507 4.350 -0.003 0.000 0.261 108 T C 0.568 174.753 174.700 -0.860 0.000 1.110 108 T CA 0.756 62.370 62.100 -0.809 0.000 1.113 108 T CB -0.207 67.984 68.868 -1.130 0.000 0.917 108 T HN 0.539 nan 8.240 nan 0.000 0.499 109 Y N 0.747 120.822 120.300 -0.375 0.000 2.678 109 Y HA 0.416 4.964 4.550 -0.003 0.000 0.274 109 Y C 0.966 176.746 175.900 -0.200 0.000 1.114 109 Y CA -0.662 57.175 58.100 -0.438 0.000 1.274 109 Y CB 0.291 38.055 38.460 -1.159 0.000 1.438 109 Y HN 0.079 nan 8.280 nan 0.000 0.493 110 E N 0.369 120.581 120.200 0.021 0.000 2.216 110 E HA 0.167 4.516 4.350 -0.003 0.000 0.279 110 E C -1.188 175.609 176.600 0.329 0.000 0.997 110 E CA -0.700 55.841 56.400 0.234 0.000 0.817 110 E CB 0.949 30.845 29.700 0.327 0.000 1.096 110 E HN 0.159 nan 8.360 nan 0.000 0.393 111 H N 3.714 122.895 119.070 0.184 0.000 3.094 111 H HA -0.038 4.517 4.556 -0.003 0.000 0.320 111 H C -1.698 173.548 175.328 -0.137 0.000 1.000 111 H CA -0.801 55.253 56.048 0.010 0.000 1.413 111 H CB 0.807 30.588 29.762 0.031 0.000 1.405 111 H HN 0.366 nan 8.280 nan 0.000 0.586 112 P HA -0.218 nan 4.420 nan 0.000 0.217 112 P C 0.852 177.927 177.300 -0.375 0.000 1.148 112 P CA 1.239 63.740 63.100 -0.998 0.000 0.828 112 P CB -0.042 30.583 31.700 -1.792 0.000 0.783 113 Y N 0.691 120.886 120.300 -0.174 0.000 2.049 113 Y HA -0.166 4.382 4.550 -0.003 0.000 0.277 113 Y C 2.619 178.517 175.900 -0.003 0.000 1.143 113 Y CA 2.213 60.301 58.100 -0.020 0.000 1.115 113 Y CB -1.227 37.303 38.460 0.117 0.000 0.975 113 Y HN -0.109 nan 8.280 nan 0.000 0.487 114 G N -1.168 107.716 108.800 0.140 0.000 2.476 114 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.218 114 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.218 114 G C 1.784 176.648 174.900 -0.060 0.000 1.164 114 G CA 1.316 46.434 45.100 0.030 0.000 0.768 114 G HN 0.627 nan 8.290 nan 0.000 0.560 115 H N 1.110 120.092 119.070 -0.147 0.000 2.456 115 H HA 0.042 4.596 4.556 -0.003 0.000 0.296 115 H C 2.719 177.926 175.328 -0.201 0.000 1.079 115 H CA 1.152 57.024 56.048 -0.294 0.000 1.322 115 H CB 0.022 29.567 29.762 -0.362 0.000 1.388 115 H HN 0.331 nan 8.280 nan 0.000 0.538 116 A N 1.475 124.142 122.820 -0.254 0.000 1.877 116 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 116 A C 2.535 180.215 177.584 0.159 0.000 1.186 116 A CA 1.545 53.485 52.037 -0.161 0.000 0.620 116 A CB -0.697 18.040 19.000 -0.439 0.000 0.822 116 A HN 0.442 nan 8.150 nan 0.000 0.443 117 R N -0.524 119.954 120.500 -0.037 0.000 2.096 117 R HA -0.113 4.225 4.340 -0.003 0.000 0.235 117 R C 2.392 178.614 176.300 -0.131 0.000 1.127 117 R CA 1.431 57.461 56.100 -0.117 0.000 0.968 117 R CB -0.228 29.925 30.300 -0.245 0.000 0.861 117 R HN 0.534 nan 8.270 nan 0.000 0.440 118 R N -0.406 119.969 120.500 -0.207 0.000 2.073 118 R HA -0.102 4.236 4.340 -0.003 0.000 0.234 118 R C 2.360 178.496 176.300 -0.272 0.000 1.134 118 R CA 1.682 57.633 56.100 -0.249 0.000 0.952 118 R CB -0.211 29.899 30.300 -0.317 0.000 0.850 118 R HN 0.242 nan 8.270 nan 0.000 0.433 119 M N 0.152 119.539 119.600 -0.356 0.000 2.086 119 M HA -0.097 4.381 4.480 -0.003 0.000 0.261 119 M C 2.318 178.450 176.300 -0.280 0.000 1.067 119 M CA 1.546 56.636 55.300 -0.350 0.000 1.116 119 M CB -0.913 31.449 32.600 -0.396 0.000 1.348 119 M HN 0.037 nan 8.290 nan 0.000 0.407 120 S N 0.342 115.964 115.700 -0.131 0.000 2.353 120 S HA -0.149 4.320 4.470 -0.003 0.000 0.222 120 S C 1.999 176.530 174.600 -0.116 0.000 1.035 120 S CA 2.002 60.125 58.200 -0.128 0.000 1.025 120 S CB -0.402 62.904 63.200 0.177 0.000 0.902 120 S HN 0.505 nan 8.310 nan 0.000 0.440 121 T N 2.724 117.243 114.554 -0.058 0.000 2.652 121 T HA -0.059 4.289 4.350 -0.003 0.000 0.267 121 T C 1.764 176.429 174.700 -0.058 0.000 1.039 121 T CA 1.230 63.315 62.100 -0.025 0.000 1.153 121 T CB -0.515 68.300 68.868 -0.089 0.000 0.863 121 T HN 0.237 nan 8.240 nan 0.000 0.428 122 L N 0.652 121.796 121.223 -0.131 0.000 2.083 122 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 122 L C 2.513 179.303 176.870 -0.134 0.000 1.083 122 L CA 1.345 56.101 54.840 -0.140 0.000 0.752 122 L CB -0.468 41.486 42.059 -0.174 0.000 0.899 122 L HN 0.255 nan 8.230 nan 0.000 0.433 123 D N -1.231 119.051 120.400 -0.195 0.000 2.178 123 D HA -0.202 4.436 4.640 -0.003 0.000 0.202 123 D C 2.152 178.336 176.300 -0.194 0.000 0.974 123 D CA 1.122 54.987 54.000 -0.225 0.000 0.841 123 D CB 0.165 40.754 40.800 -0.352 0.000 0.953 123 D HN 0.285 nan 8.370 nan 0.000 0.478 124 H N -0.198 118.800 119.070 -0.121 0.000 2.307 124 H HA 0.006 4.560 4.556 -0.003 0.000 0.303 124 H C 2.334 177.610 175.328 -0.086 0.000 1.073 124 H CA 0.908 56.895 56.048 -0.103 0.000 1.338 124 H CB -0.426 29.268 29.762 -0.112 0.000 1.389 124 H HN 0.216 nan 8.280 nan 0.000 0.503 125 L N 0.589 121.841 121.223 0.048 0.000 2.079 125 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 125 L C 2.361 179.218 176.870 -0.020 0.000 1.081 125 L CA 1.838 56.673 54.840 -0.009 0.000 0.752 125 L CB -0.525 41.505 42.059 -0.049 0.000 0.896 125 L HN 0.371 nan 8.230 nan 0.000 0.433 126 T N -4.313 110.221 114.554 -0.033 0.000 3.107 126 T HA 0.079 4.427 4.350 -0.003 0.000 0.249 126 T C 0.653 175.346 174.700 -0.011 0.000 1.096 126 T CA -0.399 61.691 62.100 -0.017 0.000 1.012 126 T CB -0.113 68.754 68.868 -0.002 0.000 0.977 126 T HN 0.210 nan 8.240 nan 0.000 0.527 127 K N 1.140 121.527 120.400 -0.021 0.000 3.419 127 K HA -0.128 4.190 4.320 -0.003 0.000 0.272 127 K C 0.870 177.454 176.600 -0.027 0.000 0.973 127 K CA 0.301 56.572 56.287 -0.027 0.000 0.749 127 K CB -1.994 30.488 32.500 -0.030 0.000 1.403 127 K HN 0.882 nan 8.250 nan 0.000 0.456 128 G N 0.521 109.296 108.800 -0.043 0.000 2.221 128 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.265 128 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.265 128 G C 0.259 175.188 174.900 0.048 0.000 1.041 128 G CA 0.605 45.696 45.100 -0.015 0.000 0.807 128 G HN 0.566 nan 8.290 nan 0.000 0.502 129 R N -1.078 119.443 120.500 0.036 0.000 2.633 129 R HA 0.421 4.760 4.340 -0.003 0.000 0.348 129 R C 0.174 176.485 176.300 0.018 0.000 1.100 129 R CA -0.456 55.668 56.100 0.039 0.000 1.068 129 R CB 0.542 30.862 30.300 0.033 0.000 1.351 129 R HN 0.385 nan 8.270 nan 0.000 0.575 130 I N 0.341 120.928 120.570 0.028 0.000 2.460 130 I HA 0.555 4.723 4.170 -0.003 0.000 0.298 130 I C -0.851 175.305 176.117 0.066 0.000 0.989 130 I CA -0.795 60.512 61.300 0.011 0.000 1.173 130 I CB 1.660 39.629 38.000 -0.050 0.000 1.338 130 I HN 0.087 nan 8.210 nan 0.000 0.456 131 A N 5.579 128.435 122.820 0.060 0.000 2.527 131 A HA 0.789 5.107 4.320 -0.003 0.000 0.293 131 A C -2.234 175.469 177.584 0.198 0.000 1.117 131 A CA -0.483 51.662 52.037 0.180 0.000 0.723 131 A CB 1.127 20.261 19.000 0.223 0.000 1.313 131 A HN 0.761 nan 8.150 nan 0.000 0.411 132 W N 1.927 123.273 121.300 0.076 0.000 2.830 132 W HA 0.556 5.215 4.660 -0.003 0.000 0.335 132 W C -1.329 175.291 176.519 0.168 0.000 1.043 132 W CA -1.336 56.069 57.345 0.100 0.000 1.239 132 W CB 1.314 30.890 29.460 0.193 0.000 1.378 132 W HN 0.645 nan 8.180 nan 0.000 0.456 133 N N 4.982 123.813 118.700 0.218 0.000 2.521 133 N HA 0.271 5.009 4.740 -0.003 0.000 0.236 133 N C -1.009 174.452 175.510 -0.083 0.000 1.067 133 N CA -0.116 52.996 53.050 0.103 0.000 0.939 133 N CB 0.681 39.286 38.487 0.196 0.000 1.201 133 N HN 0.162 nan 8.380 nan 0.000 0.511 134 V N 3.341 122.925 119.914 -0.549 0.000 2.599 134 V HA 0.143 4.261 4.120 -0.003 0.000 0.300 134 V C 0.397 176.409 176.094 -0.138 0.000 1.034 134 V CA 0.039 61.979 62.300 -0.600 0.000 1.115 134 V CB 0.571 32.026 31.823 -0.612 0.000 0.934 134 V HN 0.358 nan 8.190 nan 0.000 0.485 135 V N 3.699 123.547 119.914 -0.111 0.000 3.012 135 V HA 0.570 4.688 4.120 -0.003 0.000 0.307 135 V C -0.014 175.891 176.094 -0.315 0.000 1.166 135 V CA -0.467 61.754 62.300 -0.132 0.000 0.974 135 V CB 2.990 34.843 31.823 0.049 0.000 1.040 135 V HN 1.012 nan 8.190 nan 0.000 0.428 136 T N 0.475 114.785 114.554 -0.407 0.000 2.943 136 T HA 0.725 5.073 4.350 -0.003 0.000 0.284 136 T C -0.219 174.312 174.700 -0.282 0.000 1.015 136 T CA -0.642 61.141 62.100 -0.528 0.000 1.042 136 T CB 1.664 70.014 68.868 -0.863 0.000 1.055 136 T HN 0.528 nan 8.240 nan 0.000 0.500 137 S N 1.034 116.560 115.700 -0.291 0.000 2.509 137 S HA 0.383 4.851 4.470 -0.003 0.000 0.297 137 S C 0.807 175.390 174.600 -0.028 0.000 1.118 137 S CA -0.897 57.227 58.200 -0.128 0.000 1.074 137 S CB 0.854 64.044 63.200 -0.017 0.000 1.038 137 S HN 0.899 nan 8.310 nan 0.000 0.498 138 H N 1.949 120.995 119.070 -0.040 0.000 2.316 138 H HA 0.274 4.828 4.556 -0.003 0.000 0.314 138 H C 0.329 175.639 175.328 -0.029 0.000 1.057 138 H CA -0.239 55.790 56.048 -0.032 0.000 1.402 138 H CB -0.904 28.841 29.762 -0.029 0.000 1.443 138 H HN 0.394 nan 8.280 nan 0.000 0.559 139 L N 3.494 124.586 121.223 -0.218 0.000 2.776 139 L HA -0.083 4.255 4.340 -0.003 0.000 0.283 139 L C -1.367 175.474 176.870 -0.049 0.000 1.194 139 L CA -0.674 54.060 54.840 -0.178 0.000 0.947 139 L CB -0.095 41.771 42.059 -0.323 0.000 1.255 139 L HN 0.137 nan 8.230 nan 0.000 0.481 140 P HA -0.155 nan 4.420 nan 0.000 0.217 140 P C 1.699 179.005 177.300 0.010 0.000 1.150 140 P CA 1.308 64.417 63.100 0.016 0.000 0.832 140 P CB 0.168 31.873 31.700 0.009 0.000 0.787 141 S N -0.219 115.468 115.700 -0.022 0.000 2.402 141 S HA -0.231 4.237 4.470 -0.003 0.000 0.233 141 S C 2.049 176.618 174.600 -0.051 0.000 1.030 141 S CA 1.397 59.578 58.200 -0.032 0.000 1.003 141 S CB -1.453 61.722 63.200 -0.040 0.000 0.813 141 S HN 0.125 nan 8.310 nan 0.000 0.477 142 A N 2.550 125.330 122.820 -0.066 0.000 1.877 142 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 142 A C 2.035 179.544 177.584 -0.125 0.000 1.186 142 A CA 1.584 53.516 52.037 -0.176 0.000 0.620 142 A CB -0.944 17.865 19.000 -0.318 0.000 0.822 142 A HN 0.572 nan 8.150 nan 0.000 0.443 143 D N 0.078 120.541 120.400 0.106 0.000 2.106 143 D HA -0.186 4.452 4.640 -0.003 0.000 0.191 143 D C 1.854 178.245 176.300 0.152 0.000 0.997 143 D CA 1.815 55.976 54.000 0.268 0.000 0.834 143 D CB -0.315 40.602 40.800 0.196 0.000 0.956 143 D HN 0.523 nan 8.370 nan 0.000 0.448 144 K N 0.305 120.744 120.400 0.066 0.000 2.217 144 K HA -0.024 4.294 4.320 -0.003 0.000 0.202 144 K C 1.780 178.372 176.600 -0.013 0.000 1.051 144 K CA 0.442 56.747 56.287 0.030 0.000 0.952 144 K CB 0.092 32.597 32.500 0.008 0.000 0.736 144 K HN 0.023 nan 8.250 nan 0.000 0.453 145 N N 0.135 118.795 118.700 -0.068 0.000 2.409 145 N HA -0.028 4.710 4.740 -0.003 0.000 0.179 145 N C 0.756 176.082 175.510 -0.307 0.000 1.032 145 N CA 0.913 53.843 53.050 -0.200 0.000 0.898 145 N CB 0.126 38.440 38.487 -0.288 0.000 0.971 145 N HN 0.106 nan 8.380 nan 0.000 0.441 146 F N 0.129 120.008 119.950 -0.118 0.000 2.660 146 F HA 0.275 4.800 4.527 -0.003 0.000 0.302 146 F C 1.507 177.324 175.800 0.028 0.000 1.103 146 F CA -0.225 57.744 58.000 -0.053 0.000 1.340 146 F CB 0.013 38.970 39.000 -0.071 0.000 1.048 146 F HN -0.043 nan 8.300 nan 0.000 0.551 147 G N 1.702 110.573 108.800 0.119 0.000 2.283 147 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.280 147 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.280 147 G C 0.377 175.357 174.900 0.132 0.000 1.029 147 G CA -0.193 44.966 45.100 0.099 0.000 0.840 147 G HN 0.380 nan 8.290 nan 0.000 0.505 148 I N 0.176 120.851 120.570 0.176 0.000 2.664 148 I HA -0.021 4.148 4.170 -0.003 0.000 0.284 148 I C 1.881 178.057 176.117 0.099 0.000 1.154 148 I CA 0.288 61.681 61.300 0.156 0.000 1.402 148 I CB 0.459 38.570 38.000 0.185 0.000 1.395 148 I HN 0.261 nan 8.210 nan 0.000 0.545 149 K N 5.416 125.866 120.400 0.082 0.000 1.965 149 K HA -0.161 4.157 4.320 -0.003 0.000 0.220 149 K C 0.978 177.609 176.600 0.050 0.000 1.046 149 K CA 1.369 57.692 56.287 0.060 0.000 0.974 149 K CB -0.088 32.446 32.500 0.056 0.000 0.738 149 K HN 0.437 nan 8.250 nan 0.000 0.444 150 K N 2.073 122.500 120.400 0.046 0.000 2.263 150 K HA 0.182 4.500 4.320 -0.003 0.000 0.282 150 K C -0.617 175.999 176.600 0.027 0.000 1.089 150 K CA -0.130 56.179 56.287 0.036 0.000 0.907 150 K CB 0.301 32.823 32.500 0.037 0.000 1.148 150 K HN 0.110 nan 8.250 nan 0.000 0.470 151 I N 5.898 126.484 120.570 0.026 0.000 2.618 151 I HA -0.003 4.165 4.170 -0.003 0.000 0.284 151 I C 0.312 176.425 176.117 -0.006 0.000 1.146 151 I CA -0.221 61.086 61.300 0.012 0.000 1.425 151 I CB 0.471 38.485 38.000 0.024 0.000 1.383 151 I HN 0.467 nan 8.210 nan 0.000 0.562 152 L N 5.563 126.760 121.223 -0.044 0.000 2.357 152 L HA 0.342 4.680 4.340 -0.003 0.000 0.273 152 L C 0.305 177.151 176.870 -0.040 0.000 1.080 152 L CA -0.653 54.156 54.840 -0.052 0.000 0.803 152 L CB 0.902 42.888 42.059 -0.123 0.000 1.174 152 L HN 0.525 nan 8.230 nan 0.000 0.443 153 E N -0.119 120.078 120.200 -0.005 0.000 2.391 153 E HA -0.015 4.333 4.350 -0.003 0.000 0.255 153 E C 0.718 177.339 176.600 0.035 0.000 1.187 153 E CA 0.161 56.581 56.400 0.033 0.000 0.941 153 E CB 0.584 30.319 29.700 0.058 0.000 1.010 153 E HN 0.440 nan 8.360 nan 0.000 0.458 154 H N 1.332 120.403 119.070 0.002 0.000 2.296 154 H HA -0.217 4.337 4.556 -0.003 0.000 0.291 154 H C 0.977 176.360 175.328 0.091 0.000 1.074 154 H CA 2.842 58.907 56.048 0.028 0.000 1.176 154 H CB -0.083 29.719 29.762 0.067 0.000 1.357 154 H HN 0.606 nan 8.280 nan 0.000 0.520 155 D N -0.006 120.467 120.400 0.122 0.000 2.158 155 D HA -0.139 4.499 4.640 -0.003 0.000 0.197 155 D C 2.147 178.486 176.300 0.064 0.000 0.995 155 D CA 1.334 55.405 54.000 0.119 0.000 0.846 155 D CB -0.278 40.620 40.800 0.164 0.000 0.941 155 D HN 0.560 nan 8.370 nan 0.000 0.456 156 E N 0.191 120.404 120.200 0.021 0.000 2.153 156 E HA -0.138 4.210 4.350 -0.003 0.000 0.194 156 E C 2.003 178.517 176.600 -0.143 0.000 0.988 156 E CA 0.537 56.937 56.400 -0.000 0.000 0.811 156 E CB 0.146 29.855 29.700 0.015 0.000 0.746 156 E HN 0.284 nan 8.360 nan 0.000 0.466 157 R N -0.611 119.736 120.500 -0.254 0.000 2.120 157 R HA -0.149 4.189 4.340 -0.003 0.000 0.234 157 R C 2.021 178.027 176.300 -0.491 0.000 1.123 157 R CA 1.178 57.012 56.100 -0.443 0.000 0.975 157 R CB -0.274 29.698 30.300 -0.547 0.000 0.866 157 R HN 0.326 nan 8.270 nan 0.000 0.446 158 Y N 0.775 120.887 120.300 -0.314 0.000 2.395 158 Y HA -0.112 4.436 4.550 -0.003 0.000 0.293 158 Y C 2.014 177.879 175.900 -0.058 0.000 1.123 158 Y CA 0.721 58.653 58.100 -0.279 0.000 1.227 158 Y CB 0.109 38.430 38.460 -0.232 0.000 1.012 158 Y HN 0.016 nan 8.280 nan 0.000 0.552 159 D N -0.030 120.428 120.400 0.096 0.000 2.117 159 D HA -0.147 4.491 4.640 -0.003 0.000 0.198 159 D C 2.129 178.496 176.300 0.112 0.000 0.982 159 D CA 0.898 55.009 54.000 0.185 0.000 0.828 159 D CB -0.325 40.620 40.800 0.241 0.000 0.967 159 D HN 0.263 nan 8.370 nan 0.000 0.464 160 L N 1.090 122.146 121.223 -0.279 0.000 2.046 160 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 160 L C 2.120 178.940 176.870 -0.084 0.000 1.077 160 L CA 1.809 56.288 54.840 -0.602 0.000 0.747 160 L CB -0.680 40.848 42.059 -0.886 0.000 0.896 160 L HN -0.055 nan 8.230 nan 0.000 0.432 161 A N -0.875 121.891 122.820 -0.091 0.000 1.902 161 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 161 A C 2.062 179.815 177.584 0.281 0.000 1.181 161 A CA 1.764 53.805 52.037 0.007 0.000 0.623 161 A CB -0.922 17.871 19.000 -0.346 0.000 0.818 161 A HN 0.516 nan 8.150 nan 0.000 0.443 162 D N -0.639 119.994 120.400 0.389 0.000 2.116 162 D HA -0.193 4.445 4.640 -0.003 0.000 0.193 162 D C 1.930 178.426 176.300 0.326 0.000 0.998 162 D CA 1.709 55.968 54.000 0.431 0.000 0.836 162 D CB -0.254 40.811 40.800 0.442 0.000 0.951 162 D HN 0.703 nan 8.370 nan 0.000 0.449 163 E N -1.122 119.279 120.200 0.336 0.000 2.107 163 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 163 E C 2.105 178.887 176.600 0.303 0.000 0.982 163 E CA 0.291 56.894 56.400 0.338 0.000 0.809 163 E CB -0.125 29.833 29.700 0.430 0.000 0.756 163 E HN 0.369 nan 8.360 nan 0.000 0.459 164 Y N 0.827 121.295 120.300 0.279 0.000 2.053 164 Y HA -0.329 4.219 4.550 -0.003 0.000 0.277 164 Y C 2.126 177.961 175.900 -0.109 0.000 1.159 164 Y CA 1.447 59.651 58.100 0.174 0.000 1.125 164 Y CB -0.110 38.458 38.460 0.180 0.000 0.969 164 Y HN 0.101 nan 8.280 nan 0.000 0.492 165 L N 0.825 122.149 121.223 0.168 0.000 1.990 165 L HA -0.292 4.046 4.340 -0.003 0.000 0.213 165 L C 2.441 178.995 176.870 -0.528 0.000 1.072 165 L CA 2.376 57.047 54.840 -0.281 0.000 0.755 165 L CB -1.634 40.106 42.059 -0.531 0.000 0.889 165 L HN 0.467 nan 8.230 nan 0.000 0.432 166 E N -0.307 119.782 120.200 -0.184 0.000 2.048 166 E HA -0.241 4.107 4.350 -0.003 0.000 0.202 166 E C 2.132 178.460 176.600 -0.453 0.000 1.021 166 E CA 2.506 58.805 56.400 -0.169 0.000 0.825 166 E CB 0.056 29.750 29.700 -0.009 0.000 0.756 166 E HN 0.275 nan 8.360 nan 0.000 0.454 167 V N 0.754 120.335 119.914 -0.555 0.000 2.252 167 V HA -0.381 3.737 4.120 -0.003 0.000 0.249 167 V C 2.698 178.433 176.094 -0.599 0.000 1.056 167 V CA 1.926 63.825 62.300 -0.669 0.000 1.022 167 V CB -0.836 30.536 31.823 -0.752 0.000 0.641 167 V HN 0.555 nan 8.190 nan 0.000 0.445 168 C N -1.038 117.847 119.300 -0.691 0.000 2.413 168 C HA -0.204 4.254 4.460 -0.003 0.000 0.276 168 C C 2.574 177.097 174.990 -0.779 0.000 1.248 168 C CA 1.087 59.482 59.018 -1.040 0.000 1.742 168 C CB -1.163 25.932 27.740 -1.075 0.000 2.017 168 C HN 0.607 nan 8.230 nan 0.000 0.481 169 Y N 1.050 121.173 120.300 -0.295 0.000 2.097 169 Y HA -0.254 4.295 4.550 -0.003 0.000 0.282 169 Y C 2.637 178.469 175.900 -0.113 0.000 1.152 169 Y CA 1.392 59.470 58.100 -0.038 0.000 1.136 169 Y CB -0.331 38.125 38.460 -0.008 0.000 0.975 169 Y HN 0.348 nan 8.280 nan 0.000 0.498 170 K N 0.293 120.596 120.400 -0.162 0.000 2.044 170 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 170 K C 1.933 178.526 176.600 -0.013 0.000 1.049 170 K CA 1.663 57.899 56.287 -0.084 0.000 0.927 170 K CB -0.449 31.955 32.500 -0.160 0.000 0.713 170 K HN 0.328 nan 8.250 nan 0.000 0.443 171 L N -0.624 120.479 121.223 -0.200 0.000 2.056 171 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 171 L C 2.386 179.100 176.870 -0.259 0.000 1.078 171 L CA 0.942 55.611 54.840 -0.285 0.000 0.749 171 L CB -0.377 41.301 42.059 -0.634 0.000 0.901 171 L HN 0.348 nan 8.230 nan 0.000 0.433 172 W N 0.177 121.346 121.300 -0.218 0.000 2.476 172 W HA -0.024 4.634 4.660 -0.003 0.000 0.281 172 W C 2.394 178.930 176.519 0.028 0.000 1.230 172 W CA 0.481 57.742 57.345 -0.140 0.000 1.287 172 W CB -0.253 29.170 29.460 -0.061 0.000 1.108 172 W HN 0.198 nan 8.180 nan 0.000 0.567 173 E N -1.786 118.605 120.200 0.320 0.000 2.413 173 E HA 0.125 4.473 4.350 -0.003 0.000 0.203 173 E C 2.102 178.858 176.600 0.260 0.000 0.957 173 E CA 0.756 57.317 56.400 0.268 0.000 0.950 173 E CB 0.225 30.082 29.700 0.260 0.000 0.957 173 E HN 0.236 nan 8.360 nan 0.000 0.497 174 G N 0.555 109.516 108.800 0.269 0.000 2.739 174 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.200 174 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.200 174 G C 1.515 176.618 174.900 0.337 0.000 1.069 174 G CA 0.416 45.683 45.100 0.278 0.000 0.768 174 G HN 0.190 nan 8.290 nan 0.000 0.565 175 S N -0.401 115.513 115.700 0.356 0.000 2.365 175 S HA -0.072 4.396 4.470 -0.003 0.000 0.225 175 S C 0.429 175.282 174.600 0.422 0.000 1.039 175 S CA 1.001 59.457 58.200 0.426 0.000 1.033 175 S CB -0.158 63.366 63.200 0.540 0.000 0.887 175 S HN 0.316 nan 8.310 nan 0.000 0.447 176 W N 1.894 123.303 121.300 0.181 0.000 2.606 176 W HA 0.557 5.214 4.660 -0.004 0.000 0.332 176 W C 0.006 176.613 176.519 0.146 0.000 1.052 176 W CA -1.183 56.237 57.345 0.125 0.000 1.223 176 W CB 0.563 30.103 29.460 0.134 0.000 1.383 176 W HN 0.111 nan 8.180 nan 0.000 0.524 177 E N 1.134 121.509 120.200 0.292 0.000 2.314 177 E HA 0.013 4.362 4.350 -0.003 0.000 0.262 177 E C 0.435 177.170 176.600 0.225 0.000 1.093 177 E CA -0.540 56.003 56.400 0.239 0.000 0.908 177 E CB 1.007 30.818 29.700 0.184 0.000 1.091 177 E HN 0.350 nan 8.360 nan 0.000 0.425 178 D N 0.977 121.483 120.400 0.177 0.000 2.149 178 D HA -0.179 4.459 4.640 -0.003 0.000 0.194 178 D C 0.102 176.481 176.300 0.131 0.000 1.001 178 D CA 1.599 55.689 54.000 0.149 0.000 0.849 178 D CB -0.119 40.755 40.800 0.124 0.000 0.939 178 D HN 0.383 nan 8.370 nan 0.000 0.449 179 N N -0.651 118.118 118.700 0.115 0.000 2.660 179 N HA 0.384 5.122 4.740 -0.003 0.000 0.316 179 N C 0.549 176.111 175.510 0.086 0.000 1.774 179 N CA -0.184 52.918 53.050 0.087 0.000 0.946 179 N CB 1.398 39.918 38.487 0.055 0.000 1.322 179 N HN -0.021 nan 8.380 nan 0.000 0.492 180 A N 0.044 122.950 122.820 0.143 0.000 1.898 180 A HA 0.004 4.322 4.320 -0.003 0.000 0.216 180 A C 1.007 178.648 177.584 0.096 0.000 1.181 180 A CA 0.828 52.932 52.037 0.111 0.000 0.620 180 A CB 0.025 19.138 19.000 0.188 0.000 0.819 180 A HN 0.198 nan 8.150 nan 0.000 0.442 181 V N 1.838 121.840 119.914 0.147 0.000 2.427 181 V HA 0.179 4.297 4.120 -0.003 0.000 0.268 181 V C 0.913 176.957 176.094 -0.083 0.000 1.046 181 V CA 0.642 62.964 62.300 0.036 0.000 0.970 181 V CB 0.557 32.416 31.823 0.061 0.000 1.001 181 V HN 0.557 nan 8.190 nan 0.000 0.476 182 I N 1.313 121.785 120.570 -0.163 0.000 4.327 182 I HA 0.372 4.540 4.170 -0.003 0.000 0.331 182 I C 0.964 176.952 176.117 -0.215 0.000 1.348 182 I CA -0.527 60.687 61.300 -0.143 0.000 1.152 182 I CB 0.048 38.004 38.000 -0.074 0.000 1.151 182 I HN 0.514 nan 8.210 nan 0.000 0.410 183 R N 2.745 122.989 120.500 -0.428 0.000 3.118 183 R HA -0.214 4.124 4.340 -0.003 0.000 0.238 183 R C -0.400 175.816 176.300 -0.140 0.000 0.884 183 R CA 0.853 56.703 56.100 -0.416 0.000 0.601 183 R CB -1.856 28.192 30.300 -0.420 0.000 1.009 183 R HN 0.501 nan 8.270 nan 0.000 0.478 184 D N 0.816 121.165 120.400 -0.085 0.000 2.453 184 D HA 0.113 4.752 4.640 -0.003 0.000 0.223 184 D C 1.167 177.468 176.300 0.002 0.000 1.183 184 D CA -0.223 53.758 54.000 -0.032 0.000 0.933 184 D CB 0.308 41.093 40.800 -0.026 0.000 1.038 184 D HN 0.289 nan 8.370 nan 0.000 0.513 185 I N 2.285 122.860 120.570 0.009 0.000 2.179 185 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 185 I C 1.756 177.884 176.117 0.019 0.000 1.088 185 I CA 0.847 62.162 61.300 0.025 0.000 1.357 185 I CB 0.034 38.049 38.000 0.024 0.000 1.051 185 I HN 0.277 nan 8.210 nan 0.000 0.409 186 E N 0.995 121.201 120.200 0.010 0.000 2.118 186 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 186 E C 1.464 178.069 176.600 0.009 0.000 0.992 186 E CA 1.122 57.527 56.400 0.008 0.000 0.804 186 E CB -0.311 29.392 29.700 0.004 0.000 0.741 186 E HN 0.453 nan 8.360 nan 0.000 0.458 187 N N 0.633 119.338 118.700 0.009 0.000 2.230 187 N HA -0.007 4.731 4.740 -0.003 0.000 0.202 187 N C -0.430 175.090 175.510 0.016 0.000 1.119 187 N CA 0.079 53.135 53.050 0.010 0.000 0.851 187 N CB 0.140 38.630 38.487 0.005 0.000 0.990 187 N HN 0.070 nan 8.380 nan 0.000 0.497 188 N N 1.281 119.996 118.700 0.024 0.000 2.642 188 N HA -0.203 4.535 4.740 -0.003 0.000 0.269 188 N C -1.477 174.059 175.510 0.043 0.000 1.073 188 N CA 0.557 53.629 53.050 0.037 0.000 0.748 188 N CB -1.268 37.235 38.487 0.028 0.000 0.894 188 N HN 0.320 nan 8.380 nan 0.000 0.548 189 I N 1.755 122.356 120.570 0.052 0.000 2.560 189 I HA 0.065 4.233 4.170 -0.003 0.000 0.283 189 I C 0.079 176.240 176.117 0.073 0.000 1.115 189 I CA -0.748 60.584 61.300 0.054 0.000 1.066 189 I CB 1.071 39.082 38.000 0.018 0.000 1.221 189 I HN 0.150 nan 8.210 nan 0.000 0.450 190 Y N 4.682 124.987 120.300 0.007 0.000 2.314 190 Y HA 0.156 4.705 4.550 -0.003 0.000 0.294 190 Y C 0.693 176.614 175.900 0.034 0.000 1.119 190 Y CA 1.062 59.174 58.100 0.020 0.000 1.179 190 Y CB 0.782 39.256 38.460 0.023 0.000 1.025 190 Y HN 0.376 nan 8.280 nan 0.000 0.541 191 T N 1.088 115.733 114.554 0.152 0.000 2.937 191 T HA 0.078 4.426 4.350 -0.003 0.000 0.297 191 T C -1.719 172.975 174.700 -0.010 0.000 0.991 191 T CA -0.825 61.320 62.100 0.075 0.000 0.990 191 T CB 1.171 70.130 68.868 0.152 0.000 0.991 191 T HN -0.010 nan 8.240 nan 0.000 0.440 192 D N 5.193 125.569 120.400 -0.040 0.000 2.368 192 D HA 0.041 4.679 4.640 -0.003 0.000 0.268 192 D C -0.820 175.405 176.300 -0.125 0.000 1.298 192 D CA -1.735 52.229 54.000 -0.060 0.000 0.938 192 D CB 1.175 41.947 40.800 -0.046 0.000 1.101 192 D HN 0.164 nan 8.370 nan 0.000 0.509 193 P HA -0.163 nan 4.420 nan 0.000 0.223 193 P C 1.064 178.253 177.300 -0.186 0.000 1.144 193 P CA 0.732 63.732 63.100 -0.166 0.000 0.783 193 P CB 0.107 31.746 31.700 -0.101 0.000 0.771 194 S N -0.582 115.043 115.700 -0.124 0.000 2.522 194 S HA 0.017 4.485 4.470 -0.003 0.000 0.227 194 S C 1.539 176.058 174.600 -0.135 0.000 0.986 194 S CA 0.374 58.526 58.200 -0.081 0.000 0.929 194 S CB -0.638 62.553 63.200 -0.016 0.000 0.769 194 S HN 0.185 nan 8.310 nan 0.000 0.529 195 K N 0.855 121.109 120.400 -0.243 0.000 2.399 195 K HA 0.357 4.676 4.320 -0.003 0.000 0.204 195 K C -0.909 175.310 176.600 -0.637 0.000 1.023 195 K CA -0.094 56.018 56.287 -0.291 0.000 1.127 195 K CB 1.085 33.532 32.500 -0.088 0.000 0.856 195 K HN 0.209 nan 8.250 nan 0.000 0.514 196 V N 2.346 121.741 119.914 -0.865 0.000 2.495 196 V HA 0.291 4.409 4.120 -0.003 0.000 0.298 196 V C -0.460 175.121 176.094 -0.856 0.000 1.031 196 V CA -0.850 60.882 62.300 -0.947 0.000 0.871 196 V CB 1.467 32.692 31.823 -0.998 0.000 0.988 196 V HN 0.260 nan 8.190 nan 0.000 0.432 197 H N 2.060 121.053 119.070 -0.127 0.000 2.865 197 H HA 0.510 5.064 4.556 -0.003 0.000 0.372 197 H C -0.826 174.528 175.328 0.044 0.000 1.173 197 H CA -0.855 55.181 56.048 -0.021 0.000 1.147 197 H CB 2.047 31.823 29.762 0.024 0.000 1.805 197 H HN 0.608 nan 8.280 nan 0.000 0.553 198 E N 1.445 121.754 120.200 0.182 0.000 2.354 198 E HA 0.099 4.447 4.350 -0.003 0.000 0.269 198 E C 1.292 177.993 176.600 0.168 0.000 1.036 198 E CA -0.259 56.231 56.400 0.150 0.000 0.876 198 E CB 1.366 31.127 29.700 0.102 0.000 1.009 198 E HN 0.567 nan 8.360 nan 0.000 0.416 199 I N -0.505 120.166 120.570 0.169 0.000 3.428 199 I HA 0.036 4.204 4.170 -0.003 0.000 0.286 199 I C -0.336 175.872 176.117 0.151 0.000 1.287 199 I CA -0.221 61.176 61.300 0.162 0.000 1.396 199 I CB -0.471 37.614 38.000 0.142 0.000 1.062 199 I HN 0.446 nan 8.210 nan 0.000 0.471 200 N N 2.070 120.846 118.700 0.126 0.000 2.700 200 N HA -0.301 4.437 4.740 -0.003 0.000 0.265 200 N C 0.034 175.611 175.510 0.111 0.000 0.975 200 N CA 0.746 53.855 53.050 0.098 0.000 0.800 200 N CB -1.496 37.035 38.487 0.073 0.000 0.908 200 N HN 0.725 nan 8.380 nan 0.000 0.551 201 H N -0.062 119.043 119.070 0.058 0.000 2.580 201 H HA 0.569 5.123 4.556 -0.003 0.000 0.322 201 H C -0.583 174.787 175.328 0.071 0.000 1.082 201 H CA -0.178 55.907 56.048 0.062 0.000 1.383 201 H CB 1.133 30.920 29.762 0.043 0.000 1.450 201 H HN 0.093 nan 8.280 nan 0.000 0.505 202 S N 3.599 118.866 115.700 -0.722 0.000 2.736 202 S HA 0.646 5.114 4.470 -0.003 0.000 0.285 202 S C -0.593 173.695 174.600 -0.520 0.000 1.163 202 S CA 0.019 57.932 58.200 -0.478 0.000 1.025 202 S CB 0.452 63.541 63.200 -0.184 0.000 1.030 202 S HN 1.090 nan 8.310 nan 0.000 0.486 203 G N 2.546 111.133 108.800 -0.355 0.000 2.921 203 G HA2 0.420 4.378 3.960 -0.003 0.000 0.291 203 G HA3 0.420 4.378 3.960 -0.003 0.000 0.291 203 G C 0.123 174.952 174.900 -0.117 0.000 1.370 203 G CA -0.669 44.355 45.100 -0.126 0.000 0.847 203 G HN 0.675 nan 8.290 nan 0.000 0.532 204 K N -1.661 118.615 120.400 -0.207 0.000 2.366 204 K HA 0.139 4.457 4.320 -0.003 0.000 0.198 204 K C 0.811 177.078 176.600 -0.554 0.000 1.044 204 K CA 1.264 57.312 56.287 -0.399 0.000 0.973 204 K CB -0.048 32.122 32.500 -0.550 0.000 0.767 204 K HN 0.401 nan 8.250 nan 0.000 0.475 205 Y N -0.296 119.881 120.300 -0.205 0.000 2.535 205 Y HA 0.368 4.916 4.550 -0.003 0.000 0.264 205 Y C 0.075 175.563 175.900 -0.687 0.000 1.087 205 Y CA -0.707 57.074 58.100 -0.531 0.000 1.285 205 Y CB 0.694 38.665 38.460 -0.815 0.000 1.200 205 Y HN -0.137 nan 8.280 nan 0.000 0.514 206 F N -0.310 119.781 119.950 0.234 0.000 2.588 206 F HA 0.500 5.025 4.527 -0.003 0.000 0.310 206 F C -0.521 175.396 175.800 0.196 0.000 1.082 206 F CA -1.291 56.840 58.000 0.217 0.000 0.929 206 F CB 2.128 41.219 39.000 0.152 0.000 1.254 206 F HN -0.398 nan 8.300 nan 0.000 0.455 207 E N 2.255 122.688 120.200 0.388 0.000 2.518 207 E HA 0.497 4.845 4.350 -0.003 0.000 0.240 207 E C -1.878 174.849 176.600 0.211 0.000 0.996 207 E CA -0.326 56.193 56.400 0.199 0.000 0.768 207 E CB 1.385 31.148 29.700 0.105 0.000 1.329 207 E HN 0.362 nan 8.360 nan 0.000 0.408 208 V N 7.520 127.580 119.914 0.243 0.000 2.340 208 V HA 0.300 4.418 4.120 -0.003 0.000 0.277 208 V C -1.866 174.294 176.094 0.109 0.000 1.017 208 V CA -1.552 60.835 62.300 0.146 0.000 0.820 208 V CB 1.595 33.509 31.823 0.151 0.000 1.028 208 V HN 0.572 nan 8.190 nan 0.000 0.436 209 P HA 0.021 nan 4.420 nan 0.000 0.220 209 P C 1.063 178.408 177.300 0.075 0.000 1.148 209 P CA 1.788 64.913 63.100 0.042 0.000 0.803 209 P CB 0.139 31.838 31.700 -0.001 0.000 0.782 210 G N -0.518 108.327 108.800 0.076 0.000 2.750 210 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.228 210 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.228 210 G C -2.682 172.317 174.900 0.166 0.000 1.367 210 G CA -0.419 44.802 45.100 0.202 0.000 0.871 210 G HN 0.115 nan 8.290 nan 0.000 0.560 211 P HA 0.359 nan 4.420 nan 0.000 0.281 211 P C -0.320 177.285 177.300 0.509 0.000 1.264 211 P CA -0.500 62.797 63.100 0.328 0.000 0.824 211 P CB 0.986 32.811 31.700 0.208 0.000 1.092 212 H N 0.561 119.880 119.070 0.414 0.000 3.016 212 H HA 0.001 4.555 4.556 -0.003 0.000 0.345 212 H C 1.007 176.532 175.328 0.328 0.000 1.066 212 H CA 0.557 56.752 56.048 0.245 0.000 1.390 212 H CB 0.040 29.897 29.762 0.157 0.000 1.344 212 H HN 0.248 nan 8.280 nan 0.000 0.605 213 L N 2.821 123.886 121.223 -0.264 0.000 2.418 213 L HA 0.053 4.391 4.340 -0.003 0.000 0.218 213 L C 0.463 177.121 176.870 -0.355 0.000 1.125 213 L CA 0.231 54.972 54.840 -0.165 0.000 0.835 213 L CB 0.038 41.971 42.059 -0.209 0.000 0.953 213 L HN 0.442 nan 8.230 nan 0.000 0.454 214 C N 0.027 118.819 119.300 -0.847 0.000 2.397 214 C HA 0.384 4.843 4.460 -0.003 0.000 0.343 214 C C 0.551 174.799 174.990 -1.236 0.000 1.188 214 C CA -1.336 57.225 59.018 -0.761 0.000 1.992 214 C CB 1.146 28.595 27.740 -0.485 0.000 2.358 214 C HN 0.374 nan 8.230 nan 0.000 0.518 215 E N 1.420 120.990 120.200 -1.050 0.000 2.349 215 E HA 0.338 4.686 4.350 -0.003 0.000 0.262 215 E C -2.717 173.719 176.600 -0.274 0.000 1.088 215 E CA -1.392 54.381 56.400 -1.046 0.000 0.899 215 E CB -0.061 29.397 29.700 -0.403 0.000 1.044 215 E HN 0.344 nan 8.360 nan 0.000 0.420 216 P HA -0.104 nan 4.420 nan 0.000 0.259 216 P C -0.815 176.490 177.300 0.009 0.000 1.163 216 P CA 0.601 63.716 63.100 0.024 0.000 0.760 216 P CB 0.499 32.269 31.700 0.116 0.000 0.762 217 S N 3.870 119.430 115.700 -0.234 0.000 2.681 217 S HA 0.494 4.962 4.470 -0.003 0.000 0.299 217 S C -1.842 172.607 174.600 -0.251 0.000 1.113 217 S CA -1.686 56.202 58.200 -0.519 0.000 1.013 217 S CB 1.046 63.650 63.200 -0.994 0.000 1.076 217 S HN 0.155 nan 8.310 nan 0.000 0.534 218 P HA -0.220 nan 4.420 nan 0.000 0.222 218 P C 1.002 178.246 177.300 -0.093 0.000 1.159 218 P CA 1.880 64.884 63.100 -0.161 0.000 0.920 218 P CB 0.005 31.630 31.700 -0.124 0.000 0.793 219 Q N -3.134 116.613 119.800 -0.088 0.000 2.281 219 Q HA 0.218 4.556 4.340 -0.003 0.000 0.215 219 Q C 1.067 177.027 176.000 -0.066 0.000 0.867 219 Q CA -0.228 55.566 55.803 -0.016 0.000 0.940 219 Q CB 0.469 29.195 28.738 -0.021 0.000 1.111 219 Q HN 0.047 nan 8.270 nan 0.000 0.513 220 R N -0.760 119.651 120.500 -0.149 0.000 1.384 220 R HA -0.177 4.161 4.340 -0.003 0.000 0.053 220 R C -0.164 175.933 176.300 -0.338 0.000 0.951 220 R CA 2.020 58.033 56.100 -0.146 0.000 1.970 220 R CB -1.591 28.723 30.300 0.024 0.000 0.294 220 R HN 0.176 nan 8.270 nan 0.000 0.723 221 T N 2.517 116.933 114.554 -0.230 0.000 2.824 221 T HA 0.491 4.839 4.350 -0.003 0.000 0.280 221 T C -2.550 171.962 174.700 -0.315 0.000 0.995 221 T CA -1.198 60.706 62.100 -0.327 0.000 1.009 221 T CB 2.219 71.161 68.868 0.124 0.000 0.955 221 T HN -0.011 nan 8.240 nan 0.000 0.452 222 P HA 0.208 nan 4.420 nan 0.000 0.274 222 P C -0.445 176.900 177.300 0.075 0.000 1.246 222 P CA -0.610 62.413 63.100 -0.127 0.000 0.795 222 P CB 0.448 32.102 31.700 -0.077 0.000 1.006 223 V N 3.310 123.331 119.914 0.178 0.000 2.540 223 V HA -0.047 4.071 4.120 -0.003 0.000 0.297 223 V C 0.606 176.870 176.094 0.284 0.000 1.024 223 V CA 0.585 63.025 62.300 0.233 0.000 1.105 223 V CB -0.457 31.585 31.823 0.365 0.000 0.938 223 V HN 0.311 nan 8.190 nan 0.000 0.482 224 I N 6.382 127.073 120.570 0.201 0.000 2.395 224 I HA 0.344 4.512 4.170 -0.003 0.000 0.289 224 I C -0.152 176.059 176.117 0.156 0.000 1.023 224 I CA -0.207 61.204 61.300 0.185 0.000 1.350 224 I CB 0.573 38.672 38.000 0.166 0.000 1.409 224 I HN 0.498 nan 8.210 nan 0.000 0.507 225 Y N 4.392 124.711 120.300 0.031 0.000 2.468 225 Y HA 0.487 5.035 4.550 -0.003 0.000 0.342 225 Y C 0.298 176.255 175.900 0.096 0.000 1.021 225 Y CA -0.496 57.647 58.100 0.072 0.000 1.079 225 Y CB 1.802 40.268 38.460 0.010 0.000 1.226 225 Y HN 0.423 nan 8.280 nan 0.000 0.460 226 Q N 1.575 121.562 119.800 0.313 0.000 2.284 226 Q HA 0.599 4.937 4.340 -0.003 0.000 0.269 226 Q C -1.179 175.025 176.000 0.340 0.000 1.026 226 Q CA -0.348 55.640 55.803 0.309 0.000 0.831 226 Q CB 2.209 31.127 28.738 0.300 0.000 1.322 226 Q HN 0.851 nan 8.270 nan 0.000 0.419 227 A N 2.102 125.119 122.820 0.329 0.000 2.508 227 A HA 0.439 4.757 4.320 -0.003 0.000 0.250 227 A C 0.720 178.386 177.584 0.138 0.000 1.208 227 A CA 0.408 52.606 52.037 0.268 0.000 0.960 227 A CB 0.406 19.615 19.000 0.349 0.000 1.099 227 A HN 0.593 nan 8.150 nan 0.000 0.542 228 G N -0.172 108.727 108.800 0.165 0.000 2.343 228 G HA2 0.410 4.368 3.960 -0.003 0.000 0.254 228 G HA3 0.410 4.368 3.960 -0.003 0.000 0.254 228 G C 0.478 175.377 174.900 -0.003 0.000 1.277 228 G CA -0.150 45.029 45.100 0.131 0.000 0.909 228 G HN 0.077 nan 8.290 nan 0.000 0.502 229 M N 1.997 121.581 119.600 -0.026 0.000 2.414 229 M HA 0.099 4.577 4.480 -0.003 0.000 0.251 229 M C 1.804 178.020 176.300 -0.140 0.000 1.116 229 M CA -0.122 55.057 55.300 -0.202 0.000 1.056 229 M CB -0.412 32.134 32.600 -0.090 0.000 1.388 229 M HN 0.624 nan 8.290 nan 0.000 0.487 230 S N 0.114 115.807 115.700 -0.011 0.000 2.592 230 S HA -0.012 4.457 4.470 -0.003 0.000 0.256 230 S C 1.209 175.793 174.600 -0.026 0.000 1.369 230 S CA 0.056 58.267 58.200 0.017 0.000 0.984 230 S CB 1.055 64.333 63.200 0.130 0.000 0.919 230 S HN 0.425 nan 8.310 nan 0.000 0.576 231 E N 0.483 120.692 120.200 0.016 0.000 2.051 231 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 231 E C 2.260 178.834 176.600 -0.043 0.000 0.991 231 E CA 0.680 57.087 56.400 0.012 0.000 0.799 231 E CB -0.097 29.638 29.700 0.058 0.000 0.748 231 E HN 0.530 nan 8.360 nan 0.000 0.449 232 R N 0.142 120.608 120.500 -0.056 0.000 2.091 232 R HA -0.085 4.253 4.340 -0.003 0.000 0.238 232 R C 2.274 178.275 176.300 -0.498 0.000 1.136 232 R CA 1.628 57.606 56.100 -0.203 0.000 0.959 232 R CB -1.175 29.017 30.300 -0.179 0.000 0.856 232 R HN 0.369 nan 8.270 nan 0.000 0.437 233 G N -0.172 108.222 108.800 -0.677 0.000 2.422 233 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.218 233 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.218 233 G C 1.711 176.519 174.900 -0.153 0.000 1.140 233 G CA 0.296 45.022 45.100 -0.623 0.000 0.775 233 G HN 0.301 nan 8.290 nan 0.000 0.545 234 R N -0.201 120.214 120.500 -0.141 0.000 2.115 234 R HA -0.040 4.298 4.340 -0.003 0.000 0.230 234 R C 2.403 178.672 176.300 -0.053 0.000 1.111 234 R CA 1.392 57.431 56.100 -0.103 0.000 0.976 234 R CB -0.037 30.181 30.300 -0.136 0.000 0.870 234 R HN 0.387 nan 8.270 nan 0.000 0.445 235 E N -0.284 119.894 120.200 -0.037 0.000 2.158 235 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 235 E C 1.438 178.019 176.600 -0.031 0.000 0.982 235 E CA 0.720 57.125 56.400 0.008 0.000 0.823 235 E CB -0.188 29.551 29.700 0.065 0.000 0.766 235 E HN 0.229 nan 8.360 nan 0.000 0.468 236 F N 0.719 120.588 119.950 -0.134 0.000 2.134 236 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 236 F C 1.980 177.776 175.800 -0.007 0.000 1.097 236 F CA 1.690 59.673 58.000 -0.028 0.000 1.264 236 F CB -0.602 38.383 39.000 -0.025 0.000 1.001 236 F HN 0.121 nan 8.300 nan 0.000 0.479 237 A N 0.594 123.450 122.820 0.060 0.000 1.858 237 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 237 A C 2.446 179.938 177.584 -0.154 0.000 1.190 237 A CA 2.004 54.040 52.037 -0.002 0.000 0.617 237 A CB -1.684 17.347 19.000 0.053 0.000 0.827 237 A HN 0.520 nan 8.150 nan 0.000 0.443 238 A N -0.353 122.360 122.820 -0.178 0.000 1.948 238 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 238 A C 2.149 179.426 177.584 -0.512 0.000 1.177 238 A CA 2.266 54.169 52.037 -0.224 0.000 0.636 238 A CB -0.462 18.475 19.000 -0.105 0.000 0.815 238 A HN 0.599 nan 8.150 nan 0.000 0.449 239 K N -2.228 117.658 120.400 -0.857 0.000 2.116 239 K HA -0.119 4.199 4.320 -0.003 0.000 0.203 239 K C 1.694 177.645 176.600 -1.082 0.000 1.052 239 K CA 1.403 56.890 56.287 -1.333 0.000 0.952 239 K CB -0.098 31.499 32.500 -1.505 0.000 0.729 239 K HN 0.708 nan 8.250 nan 0.000 0.446 240 H N -1.040 117.701 119.070 -0.549 0.000 2.408 240 H HA 0.257 4.812 4.556 -0.003 0.000 0.271 240 H C 0.308 175.617 175.328 -0.032 0.000 0.957 240 H CA 0.357 56.222 56.048 -0.305 0.000 1.170 240 H CB -0.153 29.374 29.762 -0.391 0.000 1.458 240 H HN 0.147 nan 8.280 nan 0.000 0.491 241 A N 1.756 124.602 122.820 0.043 0.000 2.561 241 A HA -0.019 4.299 4.320 -0.003 0.000 0.234 241 A C 0.864 178.493 177.584 0.075 0.000 1.055 241 A CA 0.328 52.410 52.037 0.076 0.000 0.756 241 A CB 0.332 19.372 19.000 0.067 0.000 0.986 241 A HN 0.517 nan 8.150 nan 0.000 0.505 242 E N 0.106 120.355 120.200 0.080 0.000 2.372 242 E HA 0.116 4.464 4.350 -0.003 0.000 0.201 242 E C -0.534 176.157 176.600 0.152 0.000 0.938 242 E CA 0.298 56.785 56.400 0.146 0.000 0.944 242 E CB 0.559 30.363 29.700 0.174 0.000 0.937 242 E HN 0.620 nan 8.360 nan 0.000 0.495 243 C N 1.405 120.659 119.300 -0.076 0.000 2.482 243 C HA 0.551 5.009 4.460 -0.003 0.000 0.317 243 C C -0.314 174.597 174.990 -0.132 0.000 1.197 243 C CA -0.832 58.048 59.018 -0.230 0.000 1.432 243 C CB 1.390 28.493 27.740 -1.060 0.000 2.062 243 C HN -0.009 nan 8.230 nan 0.000 0.471 244 V N 3.415 123.404 119.914 0.125 0.000 2.444 244 V HA 0.367 4.485 4.120 -0.003 0.000 0.294 244 V C -0.401 175.924 176.094 0.385 0.000 1.022 244 V CA -0.370 62.060 62.300 0.217 0.000 0.850 244 V CB 1.615 33.530 31.823 0.153 0.000 0.992 244 V HN 0.845 nan 8.190 nan 0.000 0.426 245 F N 5.963 126.044 119.950 0.218 0.000 2.404 245 F HA 0.425 4.950 4.527 -0.003 0.000 0.359 245 F C -0.316 175.543 175.800 0.097 0.000 1.134 245 F CA -0.845 57.261 58.000 0.177 0.000 1.160 245 F CB 0.554 39.647 39.000 0.155 0.000 1.186 245 F HN 0.290 nan 8.300 nan 0.000 0.526 246 L N 5.027 126.434 121.223 0.308 0.000 2.456 246 L HA 0.486 4.824 4.340 -0.003 0.000 0.257 246 L C 0.646 177.401 176.870 -0.192 0.000 1.162 246 L CA -0.302 54.570 54.840 0.053 0.000 0.808 246 L CB 1.141 43.285 42.059 0.141 0.000 1.136 246 L HN 0.632 nan 8.230 nan 0.000 0.466 247 G N -0.782 107.854 108.800 -0.273 0.000 2.420 247 G HA2 0.660 4.618 3.960 -0.003 0.000 0.331 247 G HA3 0.660 4.618 3.960 -0.003 0.000 0.331 247 G C -0.502 173.754 174.900 -1.073 0.000 1.168 247 G CA -0.051 44.487 45.100 -0.936 0.000 0.936 247 G HN 0.964 nan 8.290 nan 0.000 0.479 248 G N 0.349 108.244 108.800 -1.507 0.000 2.402 248 G HA2 0.234 4.192 3.960 -0.003 0.000 0.666 248 G HA3 0.234 4.192 3.960 -0.003 0.000 0.666 248 G C 0.050 174.777 174.900 -0.289 0.000 1.402 248 G CA 0.007 44.611 45.100 -0.827 0.000 0.920 248 G HN 1.114 nan 8.290 nan 0.000 0.651 249 K N -0.820 119.537 120.400 -0.072 0.000 2.438 249 K HA 0.281 4.599 4.320 -0.003 0.000 0.206 249 K C -0.058 176.590 176.600 0.080 0.000 1.081 249 K CA 0.283 56.603 56.287 0.056 0.000 1.053 249 K CB 0.929 33.480 32.500 0.086 0.000 0.908 249 K HN 0.678 nan 8.250 nan 0.000 0.556 250 D N 0.199 120.633 120.400 0.056 0.000 2.423 250 D HA 0.107 4.745 4.640 -0.003 0.000 0.235 250 D C 1.009 177.349 176.300 0.067 0.000 1.011 250 D CA -0.774 53.271 54.000 0.075 0.000 0.963 250 D CB 2.100 42.938 40.800 0.064 0.000 1.349 250 D HN -0.246 nan 8.370 nan 0.000 0.508 251 V N 0.550 120.528 119.914 0.106 0.000 2.255 251 V HA -0.276 3.842 4.120 -0.003 0.000 0.247 251 V C 2.592 178.710 176.094 0.041 0.000 1.051 251 V CA 2.371 64.724 62.300 0.089 0.000 1.018 251 V CB -0.765 31.139 31.823 0.135 0.000 0.641 251 V HN 0.744 nan 8.190 nan 0.000 0.445 252 E N -0.247 119.978 120.200 0.041 0.000 2.049 252 E HA -0.278 4.070 4.350 -0.003 0.000 0.198 252 E C 2.199 178.796 176.600 -0.006 0.000 1.007 252 E CA 2.283 58.696 56.400 0.022 0.000 0.809 252 E CB -0.197 29.510 29.700 0.012 0.000 0.749 252 E HN 0.658 nan 8.360 nan 0.000 0.450 253 T N 1.594 116.119 114.554 -0.048 0.000 2.674 253 T HA -0.138 4.210 4.350 -0.003 0.000 0.265 253 T C 2.009 176.538 174.700 -0.286 0.000 1.039 253 T CA 1.410 63.407 62.100 -0.172 0.000 1.150 253 T CB -0.263 68.532 68.868 -0.121 0.000 0.864 253 T HN 0.147 nan 8.240 nan 0.000 0.427 254 L N 0.659 121.797 121.223 -0.142 0.000 2.017 254 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 254 L C 2.720 179.579 176.870 -0.019 0.000 1.073 254 L CA 1.418 56.215 54.840 -0.071 0.000 0.745 254 L CB -0.511 41.537 42.059 -0.019 0.000 0.894 254 L HN 0.200 nan 8.230 nan 0.000 0.432 255 K N -0.147 120.250 120.400 -0.004 0.000 2.103 255 K HA -0.253 4.065 4.320 -0.003 0.000 0.207 255 K C 2.174 178.806 176.600 0.053 0.000 1.048 255 K CA 1.573 57.872 56.287 0.019 0.000 0.930 255 K CB -0.173 32.342 32.500 0.025 0.000 0.716 255 K HN 0.120 nan 8.250 nan 0.000 0.444 256 F N 0.647 120.549 119.950 -0.081 0.000 2.113 256 F HA -0.109 4.416 4.527 -0.003 0.000 0.297 256 F C 1.502 177.369 175.800 0.112 0.000 1.103 256 F CA 1.332 59.307 58.000 -0.041 0.000 1.248 256 F CB -0.481 38.436 39.000 -0.139 0.000 0.999 256 F HN -0.013 nan 8.300 nan 0.000 0.475 257 F N -0.486 119.335 119.950 -0.215 0.000 2.084 257 F HA -0.224 4.301 4.527 -0.003 0.000 0.296 257 F C 2.398 178.069 175.800 -0.216 0.000 1.111 257 F CA 0.989 58.822 58.000 -0.279 0.000 1.224 257 F CB -0.737 38.211 39.000 -0.088 0.000 0.991 257 F HN -0.234 nan 8.300 nan 0.000 0.471 258 V N 0.316 120.277 119.914 0.078 0.000 2.324 258 V HA -0.339 3.779 4.120 -0.003 0.000 0.250 258 V C 1.698 177.774 176.094 -0.030 0.000 1.060 258 V CA 2.138 64.447 62.300 0.015 0.000 1.042 258 V CB -0.587 31.235 31.823 -0.001 0.000 0.650 258 V HN 0.287 nan 8.190 nan 0.000 0.450 259 D N -0.402 119.965 120.400 -0.054 0.000 2.117 259 D HA -0.150 4.488 4.640 -0.003 0.000 0.198 259 D C 1.937 178.176 176.300 -0.101 0.000 0.982 259 D CA 1.546 55.511 54.000 -0.059 0.000 0.828 259 D CB -0.422 40.364 40.800 -0.024 0.000 0.967 259 D HN 0.518 nan 8.370 nan 0.000 0.464 260 D N 0.328 120.591 120.400 -0.229 0.000 2.092 260 D HA -0.120 4.518 4.640 -0.003 0.000 0.193 260 D C 2.122 178.356 176.300 -0.111 0.000 0.994 260 D CA 0.900 54.755 54.000 -0.240 0.000 0.828 260 D CB -0.175 40.339 40.800 -0.478 0.000 0.963 260 D HN 0.140 nan 8.370 nan 0.000 0.450 261 I N -0.062 120.451 120.570 -0.096 0.000 2.179 261 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 261 I C 2.662 178.764 176.117 -0.025 0.000 1.088 261 I CA 0.977 62.246 61.300 -0.052 0.000 1.357 261 I CB -0.338 37.636 38.000 -0.043 0.000 1.051 261 I HN 0.020 nan 8.210 nan 0.000 0.409 262 R N 1.327 121.812 120.500 -0.025 0.000 2.117 262 R HA -0.215 4.123 4.340 -0.003 0.000 0.243 262 R C 2.206 178.504 176.300 -0.004 0.000 1.143 262 R CA 1.848 57.940 56.100 -0.013 0.000 0.968 262 R CB -0.304 29.985 30.300 -0.018 0.000 0.863 262 R HN 0.548 nan 8.270 nan 0.000 0.444 263 K N -0.318 120.078 120.400 -0.007 0.000 2.314 263 K HA 0.019 4.337 4.320 -0.003 0.000 0.198 263 K C 1.768 178.381 176.600 0.021 0.000 1.045 263 K CA 0.433 56.722 56.287 0.003 0.000 0.988 263 K CB 0.061 32.561 32.500 0.000 0.000 0.783 263 K HN -0.010 nan 8.250 nan 0.000 0.484 264 R N 0.670 121.189 120.500 0.033 0.000 2.235 264 R HA 0.094 4.432 4.340 -0.003 0.000 0.213 264 R C 2.054 178.461 176.300 0.179 0.000 1.059 264 R CA 0.880 57.029 56.100 0.082 0.000 0.997 264 R CB -0.116 30.228 30.300 0.073 0.000 0.884 264 R HN 0.322 nan 8.270 nan 0.000 0.462 265 A N 0.833 123.722 122.820 0.116 0.000 2.067 265 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 265 A C 1.673 179.337 177.584 0.133 0.000 1.156 265 A CA 0.791 52.911 52.037 0.140 0.000 0.683 265 A CB 0.012 19.032 19.000 0.034 0.000 0.808 265 A HN 0.130 nan 8.150 nan 0.000 0.455 266 K N 0.633 121.069 120.400 0.060 0.000 2.026 266 K HA -0.182 4.136 4.320 -0.003 0.000 0.208 266 K C 2.061 178.645 176.600 -0.028 0.000 1.048 266 K CA 1.738 58.032 56.287 0.011 0.000 0.929 266 K CB -0.165 32.330 32.500 -0.009 0.000 0.713 266 K HN 0.653 nan 8.250 nan 0.000 0.439 267 K N 0.148 120.494 120.400 -0.091 0.000 2.360 267 K HA -0.167 4.151 4.320 -0.003 0.000 0.201 267 K C 0.745 177.126 176.600 -0.365 0.000 1.046 267 K CA 1.432 57.568 56.287 -0.252 0.000 0.945 267 K CB -0.071 32.207 32.500 -0.369 0.000 0.750 267 K HN 0.227 nan 8.250 nan 0.000 0.464 268 Y N 0.719 120.970 120.300 -0.082 0.000 2.468 268 Y HA 0.249 4.798 4.550 -0.003 0.000 0.268 268 Y C 1.279 177.116 175.900 -0.104 0.000 1.177 268 Y CA 0.206 58.238 58.100 -0.112 0.000 1.265 268 Y CB 0.583 38.944 38.460 -0.166 0.000 1.103 268 Y HN 0.329 nan 8.280 nan 0.000 0.522 269 G N 1.634 110.444 108.800 0.016 0.000 2.225 269 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.267 269 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.267 269 G C 0.072 174.979 174.900 0.013 0.000 1.024 269 G CA 0.322 45.421 45.100 -0.002 0.000 0.784 269 G HN 0.498 nan 8.290 nan 0.000 0.507 270 R N -1.041 119.479 120.500 0.032 0.000 2.637 270 R HA 0.609 4.947 4.340 -0.003 0.000 0.291 270 R C -0.237 176.099 176.300 0.061 0.000 0.963 270 R CA -1.165 54.965 56.100 0.050 0.000 0.901 270 R CB 1.026 31.332 30.300 0.010 0.000 1.160 270 R HN 0.030 nan 8.270 nan 0.000 0.457 271 N N 2.791 121.553 118.700 0.104 0.000 2.438 271 N HA 0.043 4.781 4.740 -0.003 0.000 0.267 271 N C -1.759 173.713 175.510 -0.062 0.000 1.222 271 N CA -1.682 51.342 53.050 -0.044 0.000 0.930 271 N CB 1.102 39.436 38.487 -0.255 0.000 1.083 271 N HN 0.450 nan 8.380 nan 0.000 0.476 272 P HA -0.065 nan 4.420 nan 0.000 0.234 272 P C 0.335 177.615 177.300 -0.034 0.000 1.162 272 P CA 0.858 63.943 63.100 -0.025 0.000 0.759 272 P CB 0.314 31.999 31.700 -0.025 0.000 0.813 273 D N -2.177 118.157 120.400 -0.110 0.000 2.348 273 D HA -0.051 4.587 4.640 -0.003 0.000 0.211 273 D C 0.901 177.199 176.300 -0.002 0.000 0.998 273 D CA 0.657 54.599 54.000 -0.097 0.000 0.873 273 D CB 0.048 40.740 40.800 -0.181 0.000 0.925 273 D HN 0.302 nan 8.370 nan 0.000 0.524 274 H N -0.130 118.965 119.070 0.041 0.000 2.536 274 H HA 0.235 4.789 4.556 -0.003 0.000 0.276 274 H C 0.222 175.597 175.328 0.078 0.000 1.019 274 H CA 0.246 56.279 56.048 -0.026 0.000 1.159 274 H CB 0.481 30.133 29.762 -0.183 0.000 1.373 274 H HN 0.158 nan 8.280 nan 0.000 0.584 275 I N 1.873 122.576 120.570 0.222 0.000 2.563 275 I HA 0.110 4.278 4.170 -0.003 0.000 0.276 275 I C -0.354 175.848 176.117 0.142 0.000 1.074 275 I CA -0.821 60.581 61.300 0.170 0.000 1.124 275 I CB 1.120 39.166 38.000 0.078 0.000 1.225 275 I HN -0.299 nan 8.210 nan 0.000 0.482 276 K N 6.446 126.950 120.400 0.174 0.000 2.379 276 K HA 0.381 4.699 4.320 -0.003 0.000 0.284 276 K C -0.235 176.409 176.600 0.073 0.000 1.044 276 K CA -0.151 56.169 56.287 0.056 0.000 0.974 276 K CB 0.913 33.434 32.500 0.034 0.000 0.962 276 K HN 0.457 nan 8.250 nan 0.000 0.474 277 M N 4.096 123.652 119.600 -0.074 0.000 2.209 277 M HA 0.368 4.846 4.480 -0.003 0.000 0.355 277 M C -0.466 175.724 176.300 -0.183 0.000 1.171 277 M CA -0.436 54.853 55.300 -0.019 0.000 1.069 277 M CB 0.194 32.764 32.600 -0.049 0.000 1.622 277 M HN 0.278 nan 8.290 nan 0.000 0.459 278 F N 1.153 121.105 119.950 0.004 0.000 2.520 278 F HA 0.735 5.260 4.527 -0.003 0.000 0.322 278 F C 0.224 176.057 175.800 0.054 0.000 1.103 278 F CA -0.824 57.166 58.000 -0.016 0.000 0.926 278 F CB 1.852 40.884 39.000 0.055 0.000 1.154 278 F HN 0.643 nan 8.300 nan 0.000 0.453 279 A N 1.406 124.285 122.820 0.099 0.000 2.337 279 A HA 0.815 5.133 4.320 -0.003 0.000 0.331 279 A C -0.055 177.734 177.584 0.340 0.000 1.137 279 A CA -0.493 51.655 52.037 0.184 0.000 0.807 279 A CB 0.865 19.891 19.000 0.043 0.000 1.250 279 A HN 0.910 nan 8.150 nan 0.000 0.468 280 G N -0.396 108.661 108.800 0.428 0.000 2.448 280 G HA2 0.549 4.507 3.960 -0.003 0.000 0.285 280 G HA3 0.549 4.507 3.960 -0.003 0.000 0.285 280 G C -0.648 174.408 174.900 0.261 0.000 1.176 280 G CA -0.314 44.976 45.100 0.316 0.000 0.852 280 G HN 1.060 nan 8.290 nan 0.000 0.530 281 I N 0.225 120.828 120.570 0.054 0.000 2.710 281 I HA 0.351 4.519 4.170 -0.003 0.000 0.290 281 I C -1.195 174.879 176.117 -0.072 0.000 1.318 281 I CA -0.778 60.596 61.300 0.124 0.000 1.045 281 I CB 1.600 39.693 38.000 0.155 0.000 1.307 281 I HN 0.669 nan 8.210 nan 0.000 0.424 282 C N 7.768 127.097 119.300 0.050 0.000 2.319 282 C HA 0.811 5.269 4.460 -0.003 0.000 0.335 282 C C -0.513 174.439 174.990 -0.063 0.000 1.274 282 C CA -0.121 58.823 59.018 -0.124 0.000 1.806 282 C CB 0.651 28.298 27.740 -0.155 0.000 2.329 282 C HN 0.519 nan 8.230 nan 0.000 0.524 283 V N 7.602 127.480 119.914 -0.059 0.000 2.495 283 V HA 0.540 4.658 4.120 -0.003 0.000 0.298 283 V C -0.221 175.932 176.094 0.098 0.000 1.031 283 V CA -0.316 62.018 62.300 0.057 0.000 0.871 283 V CB 1.749 33.682 31.823 0.182 0.000 0.988 283 V HN 0.762 nan 8.190 nan 0.000 0.432 284 I N 5.618 126.258 120.570 0.116 0.000 2.521 284 I HA 0.449 4.617 4.170 -0.003 0.000 0.277 284 I C -0.597 175.573 176.117 0.088 0.000 1.054 284 I CA -0.438 60.954 61.300 0.153 0.000 1.117 284 I CB 1.635 39.750 38.000 0.191 0.000 1.217 284 I HN 0.359 nan 8.210 nan 0.000 0.469 285 V N 3.005 122.971 119.914 0.086 0.000 2.994 285 V HA 0.997 5.116 4.120 -0.003 0.000 0.318 285 V C 0.373 176.480 176.094 0.021 0.000 1.085 285 V CA -0.677 61.648 62.300 0.040 0.000 0.998 285 V CB 1.819 33.659 31.823 0.028 0.000 1.063 285 V HN 0.752 nan 8.190 nan 0.000 0.447 286 G N 0.321 109.121 108.800 0.001 0.000 2.677 286 G HA2 0.525 4.483 3.960 -0.003 0.000 0.291 286 G HA3 0.525 4.483 3.960 -0.003 0.000 0.291 286 G C -0.497 174.401 174.900 -0.004 0.000 1.435 286 G CA -0.684 44.413 45.100 -0.006 0.000 0.826 286 G HN 0.540 nan 8.290 nan 0.000 0.491 287 K N -0.577 119.821 120.400 -0.002 0.000 2.097 287 K HA 0.067 4.385 4.320 -0.003 0.000 0.206 287 K C 1.722 178.327 176.600 0.008 0.000 1.049 287 K CA 1.732 58.018 56.287 -0.002 0.000 0.933 287 K CB -0.116 32.384 32.500 -0.001 0.000 0.717 287 K HN 0.706 nan 8.250 nan 0.000 0.442 288 T N -3.337 111.225 114.554 0.012 0.000 2.949 288 T HA 0.219 4.567 4.350 -0.003 0.000 0.287 288 T C 0.800 175.530 174.700 0.051 0.000 1.034 288 T CA -0.738 61.383 62.100 0.034 0.000 1.018 288 T CB 1.440 70.325 68.868 0.028 0.000 1.135 288 T HN 0.160 nan 8.240 nan 0.000 0.532 289 H N 0.571 119.633 119.070 -0.013 0.000 2.293 289 H HA -0.066 4.488 4.556 -0.003 0.000 0.300 289 H C 1.592 176.911 175.328 -0.015 0.000 1.082 289 H CA 2.582 58.621 56.048 -0.014 0.000 1.308 289 H CB -0.358 29.395 29.762 -0.015 0.000 1.375 289 H HN 0.732 nan 8.280 nan 0.000 0.495 290 D N 0.581 120.982 120.400 0.003 0.000 2.160 290 D HA -0.211 4.427 4.640 -0.003 0.000 0.189 290 D C 2.052 178.289 176.300 -0.104 0.000 1.003 290 D CA 1.864 55.831 54.000 -0.055 0.000 0.846 290 D CB -0.344 40.458 40.800 0.003 0.000 0.949 290 D HN 0.622 nan 8.370 nan 0.000 0.446 291 E N 0.670 120.829 120.200 -0.068 0.000 2.058 291 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 291 E C 2.190 178.728 176.600 -0.104 0.000 0.997 291 E CA 1.101 57.461 56.400 -0.066 0.000 0.801 291 E CB -0.115 29.565 29.700 -0.034 0.000 0.746 291 E HN 0.239 nan 8.360 nan 0.000 0.450 292 A N 1.297 124.042 122.820 -0.126 0.000 1.865 292 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 292 A C 2.155 179.624 177.584 -0.192 0.000 1.191 292 A CA 1.665 53.619 52.037 -0.139 0.000 0.623 292 A CB -0.431 18.481 19.000 -0.146 0.000 0.826 292 A HN 0.146 nan 8.150 nan 0.000 0.444 293 M N -0.797 118.630 119.600 -0.288 0.000 2.202 293 M HA -0.141 4.337 4.480 -0.003 0.000 0.262 293 M C 1.926 178.123 176.300 -0.171 0.000 1.063 293 M CA 1.867 57.020 55.300 -0.247 0.000 1.097 293 M CB -1.243 31.185 32.600 -0.287 0.000 1.382 293 M HN 0.617 nan 8.290 nan 0.000 0.413 294 E N 0.916 121.024 120.200 -0.154 0.000 2.106 294 E HA -0.119 4.230 4.350 -0.003 0.000 0.192 294 E C 1.807 178.283 176.600 -0.208 0.000 0.984 294 E CA 1.506 57.827 56.400 -0.133 0.000 0.806 294 E CB -0.025 29.620 29.700 -0.091 0.000 0.750 294 E HN 0.445 nan 8.360 nan 0.000 0.458 295 K N 0.134 120.372 120.400 -0.270 0.000 2.057 295 K HA -0.069 4.249 4.320 -0.003 0.000 0.206 295 K C 2.294 178.391 176.600 -0.839 0.000 1.050 295 K CA 1.211 57.167 56.287 -0.552 0.000 0.935 295 K CB -0.277 32.009 32.500 -0.357 0.000 0.715 295 K HN 0.211 nan 8.250 nan 0.000 0.439 296 L N 1.427 122.432 121.223 -0.364 0.000 2.046 296 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 296 L C 2.021 178.805 176.870 -0.143 0.000 1.077 296 L CA 1.377 56.124 54.840 -0.156 0.000 0.747 296 L CB -0.230 41.797 42.059 -0.054 0.000 0.896 296 L HN 0.306 nan 8.230 nan 0.000 0.432 297 N N -0.523 118.086 118.700 -0.151 0.000 2.084 297 N HA -0.193 4.545 4.740 -0.003 0.000 0.190 297 N C 1.979 177.467 175.510 -0.037 0.000 1.030 297 N CA 1.716 54.718 53.050 -0.080 0.000 0.849 297 N CB -0.003 38.441 38.487 -0.071 0.000 1.012 297 N HN 0.478 nan 8.380 nan 0.000 0.423 298 S N 0.562 116.211 115.700 -0.085 0.000 2.383 298 S HA -0.114 4.354 4.470 -0.003 0.000 0.229 298 S C 1.932 176.741 174.600 0.348 0.000 1.030 298 S CA 0.855 59.127 58.200 0.119 0.000 1.002 298 S CB -0.994 62.302 63.200 0.160 0.000 0.829 298 S HN 0.326 nan 8.310 nan 0.000 0.467 299 F N 1.622 121.654 119.950 0.137 0.000 2.084 299 F HA -0.063 4.462 4.527 -0.003 0.000 0.296 299 F C 3.098 178.996 175.800 0.164 0.000 1.111 299 F CA 0.817 58.874 58.000 0.095 0.000 1.224 299 F CB -0.591 38.397 39.000 -0.021 0.000 0.991 299 F HN 0.274 nan 8.300 nan 0.000 0.471 300 Q N 1.663 121.608 119.800 0.241 0.000 2.268 300 Q HA -0.263 4.075 4.340 -0.003 0.000 0.210 300 Q C 1.868 177.953 176.000 0.142 0.000 0.988 300 Q CA 1.711 57.581 55.803 0.111 0.000 0.883 300 Q CB -0.446 28.287 28.738 -0.008 0.000 0.911 300 Q HN 0.299 nan 8.270 nan 0.000 0.430 301 K N -1.331 119.146 120.400 0.128 0.000 2.147 301 K HA -0.165 4.153 4.320 -0.003 0.000 0.205 301 K C 0.576 177.055 176.600 -0.203 0.000 1.049 301 K CA 1.305 57.551 56.287 -0.067 0.000 0.936 301 K CB 0.003 32.405 32.500 -0.164 0.000 0.722 301 K HN 0.361 nan 8.250 nan 0.000 0.446 302 Y N -1.365 119.033 120.300 0.163 0.000 2.467 302 Y HA 0.106 4.654 4.550 -0.003 0.000 0.250 302 Y C 0.111 176.083 175.900 0.121 0.000 1.155 302 Y CA -0.845 57.310 58.100 0.091 0.000 1.249 302 Y CB 0.212 38.702 38.460 0.049 0.000 1.146 302 Y HN 0.124 nan 8.280 nan 0.000 0.524 303 W N 3.021 124.387 121.300 0.110 0.000 2.692 303 W HA 0.127 4.786 4.660 -0.003 0.000 0.339 303 W C 0.137 176.737 176.519 0.135 0.000 1.415 303 W CA 0.487 57.901 57.345 0.113 0.000 1.389 303 W CB 0.769 30.261 29.460 0.053 0.000 1.492 303 W HN -0.097 nan 8.180 nan 0.000 0.545 304 S N 7.444 123.149 115.700 0.008 0.000 2.416 304 S HA 0.034 4.502 4.470 -0.003 0.000 0.287 304 S C 1.162 175.815 174.600 0.088 0.000 1.139 304 S CA -0.771 57.447 58.200 0.031 0.000 1.058 304 S CB 0.570 63.752 63.200 -0.030 0.000 0.967 304 S HN 0.629 nan 8.310 nan 0.000 0.495 305 L N 4.338 125.655 121.223 0.157 0.000 2.012 305 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 305 L C 2.183 179.072 176.870 0.030 0.000 1.073 305 L CA 1.961 56.891 54.840 0.151 0.000 0.748 305 L CB -0.930 41.199 42.059 0.116 0.000 0.891 305 L HN 0.713 nan 8.230 nan 0.000 0.431 306 E N 0.001 120.203 120.200 0.004 0.000 2.058 306 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 306 E C 2.011 178.512 176.600 -0.165 0.000 0.997 306 E CA 1.386 57.757 56.400 -0.048 0.000 0.801 306 E CB -0.559 29.180 29.700 0.064 0.000 0.746 306 E HN 0.624 nan 8.360 nan 0.000 0.450 307 G N 0.848 109.544 108.800 -0.174 0.000 2.450 307 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.220 307 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.220 307 G C 1.442 176.042 174.900 -0.500 0.000 1.130 307 G CA 0.797 45.684 45.100 -0.354 0.000 0.760 307 G HN 0.315 nan 8.290 nan 0.000 0.557 308 H N -0.199 118.747 119.070 -0.206 0.000 2.395 308 H HA 0.097 4.651 4.556 -0.003 0.000 0.299 308 H C 2.636 177.915 175.328 -0.082 0.000 1.070 308 H CA 0.517 56.525 56.048 -0.065 0.000 1.356 308 H CB -0.091 29.667 29.762 -0.006 0.000 1.401 308 H HN 0.136 nan 8.280 nan 0.000 0.524 309 L N 0.580 121.693 121.223 -0.182 0.000 2.131 309 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 309 L C 2.588 179.221 176.870 -0.395 0.000 1.092 309 L CA 1.273 55.840 54.840 -0.455 0.000 0.759 309 L CB -1.217 40.196 42.059 -1.076 0.000 0.903 309 L HN 0.186 nan 8.230 nan 0.000 0.435 310 A N -1.038 121.588 122.820 -0.324 0.000 1.854 310 A HA -0.247 4.071 4.320 -0.003 0.000 0.214 310 A C 2.225 179.907 177.584 0.163 0.000 1.192 310 A CA 1.441 53.469 52.037 -0.015 0.000 0.611 310 A CB -0.771 18.190 19.000 -0.064 0.000 0.832 310 A HN 0.462 nan 8.150 nan 0.000 0.442 311 H N -1.604 117.381 119.070 -0.142 0.000 2.319 311 H HA -0.224 4.330 4.556 -0.003 0.000 0.299 311 H C 1.827 177.336 175.328 0.301 0.000 1.092 311 H CA 2.191 58.209 56.048 -0.050 0.000 1.302 311 H CB -0.721 28.994 29.762 -0.077 0.000 1.373 311 H HN 0.563 nan 8.280 nan 0.000 0.497 312 Y N 0.391 120.760 120.300 0.116 0.000 2.128 312 Y HA -0.182 4.367 4.550 -0.003 0.000 0.284 312 Y C 2.743 178.726 175.900 0.138 0.000 1.154 312 Y CA 2.124 60.261 58.100 0.062 0.000 1.149 312 Y CB -0.762 37.715 38.460 0.029 0.000 0.976 312 Y HN 0.300 nan 8.280 nan 0.000 0.505 313 G N -0.700 108.326 108.800 0.376 0.000 2.476 313 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 313 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 313 G C 1.854 176.875 174.900 0.202 0.000 1.164 313 G CA 0.951 46.251 45.100 0.334 0.000 0.768 313 G HN 0.612 nan 8.290 nan 0.000 0.560 314 G N 0.426 109.387 108.800 0.267 0.000 2.403 314 G HA2 0.163 4.121 3.960 -0.003 0.000 0.216 314 G HA3 0.163 4.121 3.960 -0.003 0.000 0.216 314 G C 1.699 176.641 174.900 0.070 0.000 1.154 314 G CA 1.332 46.466 45.100 0.057 0.000 0.784 314 G HN 0.618 nan 8.290 nan 0.000 0.538 315 G N 0.670 109.550 108.800 0.135 0.000 2.464 315 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.214 315 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.214 315 G C 2.003 176.804 174.900 -0.165 0.000 1.218 315 G CA 2.267 47.375 45.100 0.013 0.000 0.794 315 G HN 0.546 nan 8.290 nan 0.000 0.542 316 T N -2.684 111.698 114.554 -0.287 0.000 3.014 316 T HA 0.341 4.689 4.350 -0.003 0.000 0.263 316 T C 2.001 176.613 174.700 -0.147 0.000 1.078 316 T CA 1.203 63.149 62.100 -0.257 0.000 1.135 316 T CB -0.026 68.563 68.868 -0.466 0.000 0.895 316 T HN 1.535 nan 8.240 nan 0.000 0.480 317 G N 0.144 108.882 108.800 -0.102 0.000 2.175 317 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 317 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 317 G C -0.188 174.636 174.900 -0.127 0.000 0.982 317 G CA -0.043 44.983 45.100 -0.123 0.000 0.641 317 G HN 0.627 nan 8.290 nan 0.000 0.527 318 Y N 1.073 121.415 120.300 0.069 0.000 2.327 318 Y HA 0.519 5.067 4.550 -0.003 0.000 0.336 318 Y C 0.285 176.363 175.900 0.297 0.000 1.035 318 Y CA -0.780 57.431 58.100 0.185 0.000 1.165 318 Y CB 1.446 39.989 38.460 0.138 0.000 1.181 318 Y HN 0.082 nan 8.280 nan 0.000 0.494 319 D N 4.202 124.898 120.400 0.493 0.000 2.479 319 D HA 0.146 4.784 4.640 -0.003 0.000 0.218 319 D C 0.414 177.032 176.300 0.530 0.000 1.131 319 D CA 0.025 54.296 54.000 0.451 0.000 0.916 319 D CB 0.408 41.383 40.800 0.292 0.000 1.022 319 D HN 0.615 nan 8.370 nan 0.000 0.515 320 L N 2.273 123.769 121.223 0.455 0.000 2.633 320 L HA -0.076 4.262 4.340 -0.003 0.000 0.235 320 L C 2.051 179.141 176.870 0.367 0.000 1.163 320 L CA 0.547 55.573 54.840 0.309 0.000 0.859 320 L CB -0.504 41.592 42.059 0.061 0.000 0.973 320 L HN 0.342 nan 8.230 nan 0.000 0.451 321 S N 0.186 116.099 115.700 0.356 0.000 2.496 321 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 321 S C 1.616 176.293 174.600 0.129 0.000 0.996 321 S CA 0.249 58.553 58.200 0.173 0.000 0.927 321 S CB -0.108 63.009 63.200 -0.138 0.000 0.774 321 S HN 0.635 nan 8.310 nan 0.000 0.524 322 K N -0.586 119.926 120.400 0.186 0.000 2.372 322 K HA 0.292 4.610 4.320 -0.003 0.000 0.200 322 K C -0.711 175.890 176.600 0.002 0.000 1.022 322 K CA -0.565 55.758 56.287 0.059 0.000 1.125 322 K CB -0.109 32.380 32.500 -0.018 0.000 0.855 322 K HN 0.384 nan 8.250 nan 0.000 0.524 323 Y N 0.788 121.123 120.300 0.058 0.000 2.420 323 Y HA 0.299 4.847 4.550 -0.003 0.000 0.334 323 Y C 0.475 176.385 175.900 0.017 0.000 1.094 323 Y CA -1.012 57.113 58.100 0.042 0.000 1.126 323 Y CB 2.015 40.500 38.460 0.042 0.000 1.217 323 Y HN -0.038 nan 8.280 nan 0.000 0.462 324 S N 0.239 116.031 115.700 0.154 0.000 2.646 324 S HA 0.114 4.582 4.470 -0.003 0.000 0.276 324 S C 1.351 175.980 174.600 0.048 0.000 1.222 324 S CA -0.204 58.043 58.200 0.079 0.000 1.014 324 S CB 1.368 64.597 63.200 0.048 0.000 0.991 324 S HN 0.807 nan 8.310 nan 0.000 0.533 325 S N 2.409 118.113 115.700 0.007 0.000 2.387 325 S HA -0.143 4.325 4.470 -0.003 0.000 0.230 325 S C 1.574 176.119 174.600 -0.092 0.000 1.035 325 S CA 1.870 60.042 58.200 -0.046 0.000 1.014 325 S CB -0.770 62.407 63.200 -0.037 0.000 0.836 325 S HN 0.808 nan 8.310 nan 0.000 0.466 326 N N 1.504 120.178 118.700 -0.044 0.000 2.309 326 N HA -0.033 4.705 4.740 -0.003 0.000 0.182 326 N C -0.111 175.366 175.510 -0.054 0.000 1.018 326 N CA 0.675 53.702 53.050 -0.038 0.000 0.876 326 N CB -0.872 37.633 38.487 0.030 0.000 0.972 326 N HN 0.491 nan 8.380 nan 0.000 0.434 327 D N 0.120 120.516 120.400 -0.007 0.000 2.443 327 D HA 0.015 4.653 4.640 -0.003 0.000 0.239 327 D C -0.547 175.701 176.300 -0.087 0.000 1.136 327 D CA 0.497 54.540 54.000 0.072 0.000 0.879 327 D CB 0.271 41.192 40.800 0.200 0.000 1.195 327 D HN 0.124 nan 8.370 nan 0.000 0.443 328 Y N 1.143 121.477 120.300 0.056 0.000 2.342 328 Y HA 0.294 4.842 4.550 -0.003 0.000 0.338 328 Y C 0.424 176.318 175.900 -0.011 0.000 0.965 328 Y CA -0.590 57.511 58.100 0.003 0.000 1.159 328 Y CB 1.069 39.531 38.460 0.003 0.000 1.157 328 Y HN 0.357 nan 8.280 nan 0.000 0.486 329 I N 4.658 125.199 120.570 -0.049 0.000 2.410 329 I HA 0.444 4.612 4.170 -0.003 0.000 0.288 329 I C 0.621 176.634 176.117 -0.174 0.000 1.106 329 I CA 0.698 61.879 61.300 -0.200 0.000 1.389 329 I CB -0.983 36.679 38.000 -0.563 0.000 1.561 329 I HN 0.874 nan 8.210 nan 0.000 0.605 330 G N 2.146 110.943 108.800 -0.005 0.000 2.039 330 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.207 330 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.207 330 G C 0.321 175.260 174.900 0.065 0.000 1.133 330 G CA 0.218 45.320 45.100 0.005 0.000 1.296 330 G HN 0.309 nan 8.290 nan 0.000 0.459 331 S N -0.305 115.435 115.700 0.068 0.000 2.575 331 S HA 0.455 4.924 4.470 -0.003 0.000 0.230 331 S C 0.567 175.308 174.600 0.236 0.000 1.062 331 S CA 0.182 58.437 58.200 0.091 0.000 0.913 331 S CB 0.761 63.979 63.200 0.029 0.000 0.837 331 S HN 0.571 nan 8.310 nan 0.000 0.487 332 I N 3.520 124.185 120.570 0.158 0.000 2.498 332 I HA 0.393 4.561 4.170 -0.003 0.000 0.301 332 I C 0.040 176.109 176.117 -0.081 0.000 0.984 332 I CA -0.478 60.880 61.300 0.097 0.000 1.204 332 I CB 1.738 39.730 38.000 -0.015 0.000 1.362 332 I HN 0.207 nan 8.210 nan 0.000 0.471 333 S N 5.665 121.134 115.700 -0.384 0.000 2.580 333 S HA 0.202 4.670 4.470 -0.003 0.000 0.274 333 S C 1.194 175.563 174.600 -0.384 0.000 1.329 333 S CA -0.756 57.002 58.200 -0.737 0.000 1.036 333 S CB 1.501 64.149 63.200 -0.920 0.000 0.919 333 S HN 0.471 nan 8.310 nan 0.000 0.515 334 V N 3.558 123.268 119.914 -0.340 0.000 2.380 334 V HA -0.146 3.972 4.120 -0.003 0.000 0.251 334 V C 2.718 178.690 176.094 -0.204 0.000 1.063 334 V CA 2.412 64.558 62.300 -0.257 0.000 1.055 334 V CB -1.759 29.961 31.823 -0.172 0.000 0.657 334 V HN 1.084 nan 8.190 nan 0.000 0.455 335 G N -0.565 108.121 108.800 -0.191 0.000 2.476 335 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 335 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 335 G C 1.491 176.315 174.900 -0.128 0.000 1.164 335 G CA 1.030 46.049 45.100 -0.135 0.000 0.768 335 G HN 0.583 nan 8.290 nan 0.000 0.560 336 E N -0.114 119.997 120.200 -0.147 0.000 2.076 336 E HA 0.044 4.392 4.350 -0.003 0.000 0.190 336 E C 2.596 179.118 176.600 -0.129 0.000 0.979 336 E CA 0.140 56.471 56.400 -0.116 0.000 0.807 336 E CB -0.100 29.541 29.700 -0.098 0.000 0.761 336 E HN 0.419 nan 8.360 nan 0.000 0.454 337 I N 1.461 121.928 120.570 -0.172 0.000 2.113 337 I HA -0.348 3.820 4.170 -0.003 0.000 0.242 337 I C 2.471 178.462 176.117 -0.209 0.000 1.064 337 I CA 1.408 62.583 61.300 -0.208 0.000 1.320 337 I CB -0.341 37.475 38.000 -0.306 0.000 1.028 337 I HN 0.153 nan 8.210 nan 0.000 0.406 338 I N 0.523 120.973 120.570 -0.200 0.000 2.286 338 I HA -0.337 3.832 4.170 -0.003 0.000 0.248 338 I C 2.500 178.563 176.117 -0.089 0.000 1.115 338 I CA 1.344 62.554 61.300 -0.151 0.000 1.392 338 I CB -0.610 37.324 38.000 -0.110 0.000 1.065 338 I HN 0.438 nan 8.210 nan 0.000 0.418 339 N N 1.654 120.304 118.700 -0.083 0.000 2.062 339 N HA -0.203 4.535 4.740 -0.003 0.000 0.191 339 N C 1.455 176.928 175.510 -0.061 0.000 1.042 339 N CA 1.754 54.768 53.050 -0.060 0.000 0.845 339 N CB -0.304 38.147 38.487 -0.060 0.000 1.024 339 N HN 0.307 nan 8.380 nan 0.000 0.424 340 N N 1.022 119.679 118.700 -0.071 0.000 2.272 340 N HA -0.175 4.563 4.740 -0.003 0.000 0.185 340 N C 1.747 177.221 175.510 -0.061 0.000 1.014 340 N CA 0.688 53.698 53.050 -0.068 0.000 0.870 340 N CB -0.381 38.070 38.487 -0.061 0.000 0.975 340 N HN 0.476 nan 8.380 nan 0.000 0.433 341 M N 0.332 119.902 119.600 -0.050 0.000 2.394 341 M HA 0.024 4.502 4.480 -0.003 0.000 0.264 341 M C 1.080 177.430 176.300 0.084 0.000 1.073 341 M CA 0.865 56.164 55.300 -0.002 0.000 1.111 341 M CB 0.173 32.747 32.600 -0.043 0.000 1.401 341 M HN -0.074 nan 8.290 nan 0.000 0.448 342 S N 0.855 116.579 115.700 0.041 0.000 2.562 342 S HA 0.022 4.490 4.470 -0.003 0.000 0.221 342 S C 0.365 174.872 174.600 -0.155 0.000 0.975 342 S CA 0.202 58.461 58.200 0.098 0.000 0.918 342 S CB -0.195 63.040 63.200 0.059 0.000 0.772 342 S HN 0.516 nan 8.310 nan 0.000 0.531 343 K N 0.447 120.681 120.400 -0.276 0.000 2.123 343 K HA 0.421 4.739 4.320 -0.003 0.000 0.259 343 K C 0.111 176.243 176.600 -0.780 0.000 0.960 343 K CA -0.746 55.266 56.287 -0.458 0.000 0.872 343 K CB 0.917 33.269 32.500 -0.247 0.000 1.079 343 K HN -0.217 nan 8.250 nan 0.000 0.440 344 L N 1.599 122.241 121.223 -0.968 0.000 2.187 344 L HA -0.200 4.139 4.340 -0.003 0.000 0.213 344 L C 1.478 178.114 176.870 -0.390 0.000 1.100 344 L CA 1.750 55.958 54.840 -1.054 0.000 0.765 344 L CB -0.670 41.035 42.059 -0.589 0.000 0.904 344 L HN 0.903 nan 8.230 nan 0.000 0.437 345 D N -1.905 118.347 120.400 -0.247 0.000 2.336 345 D HA 0.022 4.660 4.640 -0.003 0.000 0.228 345 D C 1.712 177.936 176.300 -0.127 0.000 1.120 345 D CA 0.706 54.630 54.000 -0.126 0.000 0.839 345 D CB -0.164 40.592 40.800 -0.073 0.000 0.932 345 D HN 0.256 nan 8.370 nan 0.000 0.509 346 G N 0.302 109.014 108.800 -0.147 0.000 2.777 346 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.211 346 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.211 346 G C 0.981 175.874 174.900 -0.012 0.000 1.149 346 G CA -0.123 44.938 45.100 -0.066 0.000 0.785 346 G HN 0.045 nan 8.290 nan 0.000 0.536 347 K N -0.770 119.584 120.400 -0.077 0.000 2.156 347 K HA 0.020 4.338 4.320 -0.003 0.000 0.242 347 K C -0.036 176.513 176.600 -0.084 0.000 1.033 347 K CA -0.791 55.437 56.287 -0.099 0.000 0.878 347 K CB 0.647 32.914 32.500 -0.388 0.000 1.057 347 K HN 0.154 nan 8.250 nan 0.000 0.505 348 W N 2.553 123.784 121.300 -0.115 0.000 3.433 348 W HA 0.115 4.773 4.660 -0.003 0.000 0.376 348 W C -0.777 175.810 176.519 0.114 0.000 1.160 348 W CA -0.900 56.455 57.345 0.016 0.000 1.832 348 W CB -0.787 28.741 29.460 0.112 0.000 1.011 348 W HN 0.366 nan 8.180 nan 0.000 0.766 349 F N -0.511 119.574 119.950 0.224 0.000 2.629 349 F HA 0.552 5.077 4.527 -0.003 0.000 0.316 349 F C -0.118 175.761 175.800 0.132 0.000 1.081 349 F CA -2.126 55.944 58.000 0.117 0.000 0.954 349 F CB 0.620 39.713 39.000 0.155 0.000 1.337 349 F HN -0.342 nan 8.300 nan 0.000 0.474 350 K N 1.541 122.161 120.400 0.368 0.000 2.401 350 K HA 0.434 4.752 4.320 -0.003 0.000 0.278 350 K C -1.329 175.454 176.600 0.305 0.000 1.018 350 K CA -0.183 56.254 56.287 0.252 0.000 0.981 350 K CB 0.901 33.537 32.500 0.226 0.000 0.933 350 K HN 0.794 nan 8.250 nan 0.000 0.477 351 L N 3.618 124.943 121.223 0.170 0.000 2.295 351 L HA 0.397 4.736 4.340 -0.003 0.000 0.281 351 L C -0.965 175.962 176.870 0.095 0.000 1.018 351 L CA 0.240 55.171 54.840 0.151 0.000 0.841 351 L CB 1.372 43.499 42.059 0.114 0.000 1.218 351 L HN 0.616 nan 8.230 nan 0.000 0.424 352 S N 4.536 120.284 115.700 0.079 0.000 2.420 352 S HA 0.697 5.165 4.470 -0.003 0.000 0.313 352 S C -0.572 174.062 174.600 0.056 0.000 1.079 352 S CA -0.510 57.722 58.200 0.054 0.000 1.104 352 S CB 0.329 63.548 63.200 0.031 0.000 0.969 352 S HN 0.465 nan 8.310 nan 0.000 0.471 353 V N 4.547 124.493 119.914 0.054 0.000 2.547 353 V HA 0.986 5.104 4.120 -0.003 0.000 0.299 353 V C 0.918 177.040 176.094 0.046 0.000 1.040 353 V CA 0.189 62.517 62.300 0.048 0.000 0.913 353 V CB 0.927 32.772 31.823 0.037 0.000 0.992 353 V HN 1.148 nan 8.190 nan 0.000 0.449 354 G N 2.644 111.462 108.800 0.029 0.000 2.340 354 G HA2 0.271 4.229 3.960 -0.003 0.000 0.282 354 G HA3 0.271 4.229 3.960 -0.003 0.000 0.282 354 G C -0.349 174.576 174.900 0.041 0.000 1.312 354 G CA -0.212 44.926 45.100 0.064 0.000 0.942 354 G HN 1.016 nan 8.290 nan 0.000 0.495 355 T N -0.764 113.826 114.554 0.060 0.000 2.726 355 T HA 0.536 4.884 4.350 -0.003 0.000 0.294 355 T C -1.301 173.395 174.700 -0.005 0.000 1.013 355 T CA -0.280 61.835 62.100 0.026 0.000 0.996 355 T CB 1.452 70.339 68.868 0.032 0.000 1.016 355 T HN 0.251 nan 8.240 nan 0.000 0.529 356 P HA -0.079 nan 4.420 nan 0.000 0.215 356 P C 1.594 178.855 177.300 -0.065 0.000 1.153 356 P CA 1.095 64.152 63.100 -0.072 0.000 0.853 356 P CB 0.062 31.709 31.700 -0.087 0.000 0.788 357 K N 0.478 120.853 120.400 -0.041 0.000 2.026 357 K HA -0.208 4.110 4.320 -0.003 0.000 0.208 357 K C 2.193 178.780 176.600 -0.021 0.000 1.048 357 K CA 1.659 57.927 56.287 -0.033 0.000 0.929 357 K CB -0.314 32.173 32.500 -0.022 0.000 0.713 357 K HN -0.097 nan 8.250 nan 0.000 0.439 358 K N 0.424 120.819 120.400 -0.009 0.000 2.063 358 K HA -0.118 4.200 4.320 -0.003 0.000 0.208 358 K C 1.874 178.471 176.600 -0.005 0.000 1.048 358 K CA 1.476 57.762 56.287 -0.001 0.000 0.928 358 K CB 0.019 32.529 32.500 0.017 0.000 0.713 358 K HN 0.024 nan 8.250 nan 0.000 0.442 359 V N 1.157 121.063 119.914 -0.013 0.000 2.407 359 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 359 V C 2.400 178.466 176.094 -0.046 0.000 1.055 359 V CA 1.929 64.215 62.300 -0.023 0.000 1.049 359 V CB -0.591 31.218 31.823 -0.022 0.000 0.662 359 V HN 0.504 nan 8.190 nan 0.000 0.455 360 A N -0.320 122.466 122.820 -0.057 0.000 1.930 360 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 360 A C 2.015 179.595 177.584 -0.006 0.000 1.175 360 A CA 1.719 53.723 52.037 -0.055 0.000 0.627 360 A CB -0.481 18.479 19.000 -0.067 0.000 0.815 360 A HN 0.524 nan 8.150 nan 0.000 0.443 361 D N 0.068 120.472 120.400 0.007 0.000 2.097 361 D HA -0.133 4.505 4.640 -0.003 0.000 0.195 361 D C 1.894 178.243 176.300 0.083 0.000 0.989 361 D CA 1.411 55.438 54.000 0.044 0.000 0.827 361 D CB -0.411 40.405 40.800 0.027 0.000 0.966 361 D HN 0.600 nan 8.370 nan 0.000 0.456 362 E N 0.121 120.349 120.200 0.047 0.000 2.153 362 E HA -0.113 4.235 4.350 -0.003 0.000 0.194 362 E C 2.215 178.886 176.600 0.119 0.000 0.988 362 E CA 0.635 57.078 56.400 0.070 0.000 0.811 362 E CB -0.096 29.621 29.700 0.028 0.000 0.746 362 E HN 0.357 nan 8.360 nan 0.000 0.466 363 M N 0.402 120.020 119.600 0.031 0.000 2.156 363 M HA -0.151 4.327 4.480 -0.003 0.000 0.264 363 M C 2.499 178.949 176.300 0.251 0.000 1.067 363 M CA 1.199 56.497 55.300 -0.005 0.000 1.131 363 M CB -0.192 32.215 32.600 -0.321 0.000 1.368 363 M HN 0.062 nan 8.290 nan 0.000 0.416 364 Q N -0.169 119.727 119.800 0.160 0.000 2.061 364 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 364 Q C 1.995 178.097 176.000 0.170 0.000 0.984 364 Q CA 1.875 57.770 55.803 0.152 0.000 0.846 364 Q CB -0.240 28.557 28.738 0.098 0.000 0.902 364 Q HN 0.508 nan 8.270 nan 0.000 0.421 365 Y N 0.180 120.525 120.300 0.076 0.000 2.151 365 Y HA -0.289 4.259 4.550 -0.003 0.000 0.284 365 Y C 1.842 177.791 175.900 0.082 0.000 1.166 365 Y CA 1.337 59.475 58.100 0.064 0.000 1.163 365 Y CB -0.041 38.450 38.460 0.052 0.000 0.974 365 Y HN 0.187 nan 8.280 nan 0.000 0.511 366 L N -1.110 120.290 121.223 0.294 0.000 2.027 366 L HA -0.192 4.147 4.340 -0.003 0.000 0.206 366 L C 2.451 179.365 176.870 0.072 0.000 1.074 366 L CA 1.348 56.322 54.840 0.224 0.000 0.745 366 L CB -1.109 41.179 42.059 0.383 0.000 0.898 366 L HN 0.102 nan 8.230 nan 0.000 0.433 367 V N -0.805 119.174 119.914 0.108 0.000 2.343 367 V HA -0.291 3.827 4.120 -0.003 0.000 0.247 367 V C 2.395 178.450 176.094 -0.065 0.000 1.051 367 V CA 1.795 64.086 62.300 -0.015 0.000 1.036 367 V CB -0.411 31.436 31.823 0.041 0.000 0.654 367 V HN 0.478 nan 8.190 nan 0.000 0.451 368 E N -0.883 119.273 120.200 -0.074 0.000 2.170 368 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 368 E C 2.232 178.720 176.600 -0.186 0.000 0.981 368 E CA 0.672 56.996 56.400 -0.125 0.000 0.830 368 E CB 0.087 29.712 29.700 -0.125 0.000 0.775 368 E HN 0.506 nan 8.360 nan 0.000 0.470 369 E N -0.260 119.778 120.200 -0.270 0.000 2.276 369 E HA 0.044 4.392 4.350 -0.003 0.000 0.193 369 E C 1.522 178.042 176.600 -0.133 0.000 0.983 369 E CA 0.601 56.834 56.400 -0.280 0.000 0.861 369 E CB 0.381 29.763 29.700 -0.529 0.000 0.817 369 E HN 0.170 nan 8.360 nan 0.000 0.485 370 A N -0.157 122.609 122.820 -0.091 0.000 2.115 370 A HA 0.394 4.712 4.320 -0.003 0.000 0.211 370 A C 1.633 179.179 177.584 -0.064 0.000 1.169 370 A CA 0.959 52.965 52.037 -0.052 0.000 0.787 370 A CB 0.116 19.101 19.000 -0.026 0.000 0.858 370 A HN 0.225 nan 8.150 nan 0.000 0.474 371 G N 0.229 108.977 108.800 -0.086 0.000 2.137 371 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.237 371 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.237 371 G C 0.235 175.063 174.900 -0.121 0.000 1.002 371 G CA 0.182 45.227 45.100 -0.092 0.000 0.702 371 G HN 1.297 nan 8.290 nan 0.000 0.515 372 I N -2.829 117.644 120.570 -0.161 0.000 2.720 372 I HA 0.575 4.743 4.170 -0.003 0.000 0.287 372 I C 0.707 176.633 176.117 -0.318 0.000 1.090 372 I CA -0.567 60.583 61.300 -0.250 0.000 1.384 372 I CB 0.750 38.541 38.000 -0.347 0.000 1.420 372 I HN -0.147 nan 8.210 nan 0.000 0.575 373 D N 3.236 123.395 120.400 -0.402 0.000 2.301 373 D HA 0.255 4.893 4.640 -0.003 0.000 0.206 373 D C 0.719 176.687 176.300 -0.553 0.000 0.979 373 D CA 0.653 54.400 54.000 -0.421 0.000 0.874 373 D CB 0.779 41.362 40.800 -0.362 0.000 0.968 373 D HN 0.851 nan 8.370 nan 0.000 0.510 374 G N -0.685 107.617 108.800 -0.829 0.000 2.576 374 G HA2 0.463 4.421 3.960 -0.003 0.000 0.290 374 G HA3 0.463 4.421 3.960 -0.003 0.000 0.290 374 G C -1.688 172.901 174.900 -0.518 0.000 1.442 374 G CA -0.864 43.860 45.100 -0.626 0.000 0.792 374 G HN -0.092 nan 8.290 nan 0.000 0.491 375 F N -0.317 119.709 119.950 0.126 0.000 2.523 375 F HA 0.609 5.134 4.527 -0.003 0.000 0.329 375 F C 0.247 176.178 175.800 0.218 0.000 1.061 375 F CA -1.124 56.988 58.000 0.187 0.000 0.967 375 F CB 2.362 41.407 39.000 0.075 0.000 1.218 375 F HN 0.303 nan 8.300 nan 0.000 0.480 376 N N 1.742 120.553 118.700 0.185 0.000 2.558 376 N HA 0.282 5.020 4.740 -0.003 0.000 0.242 376 N C -1.470 173.958 175.510 -0.137 0.000 0.979 376 N CA -0.445 52.477 53.050 -0.213 0.000 0.931 376 N CB 0.621 38.462 38.487 -1.077 0.000 1.122 376 N HN 0.472 nan 8.380 nan 0.000 0.508 377 L N 4.933 126.163 121.223 0.013 0.000 2.456 377 L HA 0.268 4.606 4.340 -0.003 0.000 0.277 377 L C -0.693 176.269 176.870 0.154 0.000 1.124 377 L CA 0.057 54.920 54.840 0.039 0.000 0.880 377 L CB 0.085 42.167 42.059 0.038 0.000 1.192 377 L HN 0.232 nan 8.230 nan 0.000 0.463 378 V N 5.670 125.549 119.914 -0.057 0.000 2.649 378 V HA 0.288 4.406 4.120 -0.003 0.000 0.292 378 V C 0.428 176.463 176.094 -0.099 0.000 1.055 378 V CA -0.659 61.601 62.300 -0.067 0.000 1.023 378 V CB 1.182 32.692 31.823 -0.522 0.000 0.992 378 V HN 0.738 nan 8.190 nan 0.000 0.480 379 Q N 1.518 121.268 119.800 -0.083 0.000 2.214 379 Q HA 0.368 4.706 4.340 -0.003 0.000 0.251 379 Q C -0.602 175.404 176.000 0.011 0.000 0.936 379 Q CA -0.540 55.135 55.803 -0.213 0.000 0.894 379 Q CB 1.516 30.027 28.738 -0.378 0.000 1.252 379 Q HN 0.731 nan 8.270 nan 0.000 0.448 380 Y N -0.175 119.958 120.300 -0.279 0.000 2.589 380 Y HA 0.322 4.870 4.550 -0.003 0.000 0.271 380 Y C 0.190 175.739 175.900 -0.586 0.000 1.107 380 Y CA -0.042 57.811 58.100 -0.413 0.000 1.273 380 Y CB 1.231 39.342 38.460 -0.581 0.000 1.266 380 Y HN 0.377 nan 8.280 nan 0.000 0.504 381 V N -0.699 119.016 119.914 -0.332 0.000 3.114 381 V HA 0.691 4.809 4.120 -0.003 0.000 0.308 381 V C -1.120 174.867 176.094 -0.179 0.000 1.168 381 V CA -0.521 61.618 62.300 -0.269 0.000 1.015 381 V CB 2.357 34.040 31.823 -0.234 0.000 1.050 381 V HN 0.001 nan 8.190 nan 0.000 0.433 382 S N 4.546 120.180 115.700 -0.110 0.000 2.557 382 S HA 0.561 5.029 4.470 -0.003 0.000 0.291 382 S C -2.488 172.118 174.600 0.010 0.000 1.116 382 S CA -0.880 57.270 58.200 -0.084 0.000 0.992 382 S CB 2.398 65.555 63.200 -0.072 0.000 1.028 382 S HN 0.789 nan 8.310 nan 0.000 0.484 383 P HA 0.146 nan 4.420 nan 0.000 0.257 383 P C 1.403 178.718 177.300 0.024 0.000 1.281 383 P CA 0.030 63.142 63.100 0.020 0.000 0.826 383 P CB -0.161 31.573 31.700 0.056 0.000 1.237 384 G N 1.805 110.631 108.800 0.044 0.000 2.808 384 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.225 384 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.225 384 G C 1.482 176.448 174.900 0.111 0.000 1.210 384 G CA 2.292 47.452 45.100 0.101 0.000 0.777 384 G HN 0.194 nan 8.290 nan 0.000 0.640 385 T N 0.867 115.437 114.554 0.026 0.000 2.624 385 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 385 T C 2.130 176.973 174.700 0.237 0.000 1.041 385 T CA 1.677 63.809 62.100 0.053 0.000 1.159 385 T CB -0.437 68.337 68.868 -0.157 0.000 0.863 385 T HN 0.368 nan 8.240 nan 0.000 0.434 386 F N 0.432 120.444 119.950 0.103 0.000 2.113 386 F HA -0.099 4.426 4.527 -0.003 0.000 0.297 386 F C 2.664 178.577 175.800 0.188 0.000 1.103 386 F CA 0.217 58.285 58.000 0.113 0.000 1.248 386 F CB -0.472 38.491 39.000 -0.063 0.000 0.999 386 F HN -0.035 nan 8.300 nan 0.000 0.475 387 V N 0.232 120.336 119.914 0.316 0.000 2.295 387 V HA -0.310 3.809 4.120 -0.003 0.000 0.246 387 V C 1.766 177.984 176.094 0.207 0.000 1.049 387 V CA 2.057 64.488 62.300 0.218 0.000 1.024 387 V CB -0.524 31.387 31.823 0.147 0.000 0.648 387 V HN 0.257 nan 8.190 nan 0.000 0.447 388 D N -0.706 119.819 120.400 0.209 0.000 2.117 388 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 388 D C 1.858 178.265 176.300 0.178 0.000 0.987 388 D CA 1.299 55.399 54.000 0.167 0.000 0.829 388 D CB -0.342 40.559 40.800 0.168 0.000 0.961 388 D HN 0.443 nan 8.370 nan 0.000 0.460 389 F N 1.473 121.506 119.950 0.137 0.000 2.046 389 F HA -0.187 4.338 4.527 -0.003 0.000 0.297 389 F C 2.265 178.104 175.800 0.065 0.000 1.123 389 F CA 1.417 59.483 58.000 0.110 0.000 1.199 389 F CB -0.303 38.828 39.000 0.218 0.000 0.972 389 F HN -0.136 nan 8.300 nan 0.000 0.474 390 I N 0.193 120.957 120.570 0.322 0.000 2.194 390 I HA -0.333 3.835 4.170 -0.003 0.000 0.246 390 I C 2.479 178.591 176.117 -0.008 0.000 1.093 390 I CA 2.050 63.456 61.300 0.176 0.000 1.355 390 I CB -0.700 37.490 38.000 0.317 0.000 1.046 390 I HN 0.374 nan 8.210 nan 0.000 0.413 391 E N 0.854 121.066 120.200 0.020 0.000 2.158 391 E HA -0.118 4.231 4.350 -0.003 0.000 0.191 391 E C 2.128 178.687 176.600 -0.069 0.000 0.982 391 E CA 0.861 57.256 56.400 -0.010 0.000 0.823 391 E CB 0.287 30.004 29.700 0.028 0.000 0.766 391 E HN 0.500 nan 8.360 nan 0.000 0.468 392 L N -0.846 120.309 121.223 -0.113 0.000 2.653 392 L HA 0.094 4.432 4.340 -0.003 0.000 0.230 392 L C 1.971 178.696 176.870 -0.241 0.000 1.055 392 L CA 0.009 54.767 54.840 -0.135 0.000 0.880 392 L CB 0.587 42.599 42.059 -0.078 0.000 1.195 392 L HN -0.049 nan 8.230 nan 0.000 0.492 393 V N -1.058 118.597 119.914 -0.431 0.000 2.685 393 V HA -0.050 4.068 4.120 -0.003 0.000 0.244 393 V C 2.315 177.973 176.094 -0.726 0.000 1.054 393 V CA 0.688 62.617 62.300 -0.619 0.000 1.076 393 V CB 0.527 31.779 31.823 -0.953 0.000 0.725 393 V HN 0.105 nan 8.190 nan 0.000 0.467 394 V N 0.813 120.227 119.914 -0.834 0.000 2.343 394 V HA -0.139 3.979 4.120 -0.003 0.000 0.247 394 V C 0.017 175.882 176.094 -0.381 0.000 1.051 394 V CA 2.540 64.389 62.300 -0.752 0.000 1.036 394 V CB -1.585 29.895 31.823 -0.572 0.000 0.654 394 V HN 0.499 nan 8.190 nan 0.000 0.451 395 P HA -0.124 nan 4.420 nan 0.000 0.219 395 P C 1.593 178.814 177.300 -0.132 0.000 1.150 395 P CA 1.210 64.226 63.100 -0.140 0.000 0.814 395 P CB 0.136 31.773 31.700 -0.104 0.000 0.787 396 E N -0.490 119.608 120.200 -0.171 0.000 2.072 396 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 396 E C 1.739 178.266 176.600 -0.123 0.000 0.985 396 E CA 0.974 57.294 56.400 -0.133 0.000 0.801 396 E CB -1.100 28.514 29.700 -0.143 0.000 0.750 396 E HN -0.044 nan 8.360 nan 0.000 0.452 397 L N 0.776 121.891 121.223 -0.179 0.000 2.141 397 L HA -0.056 4.282 4.340 -0.003 0.000 0.209 397 L C 2.184 179.032 176.870 -0.037 0.000 1.094 397 L CA 1.581 56.351 54.840 -0.116 0.000 0.763 397 L CB -0.548 41.399 42.059 -0.186 0.000 0.908 397 L HN 0.224 nan 8.230 nan 0.000 0.437 398 Q N -0.380 119.393 119.800 -0.046 0.000 2.046 398 Q HA -0.224 4.114 4.340 -0.003 0.000 0.200 398 Q C 1.958 177.951 176.000 -0.011 0.000 0.975 398 Q CA 1.718 57.525 55.803 0.006 0.000 0.836 398 Q CB -0.118 28.624 28.738 0.007 0.000 0.896 398 Q HN 0.566 nan 8.270 nan 0.000 0.428 399 K N 0.298 120.682 120.400 -0.028 0.000 2.442 399 K HA -0.106 4.212 4.320 -0.003 0.000 0.198 399 K C 1.211 177.799 176.600 -0.020 0.000 1.044 399 K CA 1.017 57.290 56.287 -0.024 0.000 0.948 399 K CB 0.017 32.500 32.500 -0.028 0.000 0.762 399 K HN 0.038 nan 8.250 nan 0.000 0.472 400 R N 0.480 120.968 120.500 -0.020 0.000 2.388 400 R HA 0.111 4.449 4.340 -0.003 0.000 0.247 400 R C 0.372 176.665 176.300 -0.011 0.000 0.931 400 R CA 0.309 56.400 56.100 -0.015 0.000 1.082 400 R CB 0.532 30.823 30.300 -0.015 0.000 1.135 400 R HN 0.439 nan 8.270 nan 0.000 0.525 401 G N 1.603 110.397 108.800 -0.010 0.000 2.305 401 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.287 401 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.287 401 G C 0.387 175.279 174.900 -0.012 0.000 1.036 401 G CA 0.192 45.283 45.100 -0.014 0.000 0.887 401 G HN 0.368 nan 8.290 nan 0.000 0.505 402 L N -1.904 119.327 121.223 0.013 0.000 2.858 402 L HA 0.460 4.798 4.340 -0.003 0.000 0.251 402 L C 0.361 177.286 176.870 0.093 0.000 1.149 402 L CA -0.310 54.547 54.840 0.028 0.000 0.955 402 L CB 0.532 42.612 42.059 0.035 0.000 1.289 402 L HN 0.333 nan 8.230 nan 0.000 0.542 403 Y N 1.023 121.272 120.300 -0.084 0.000 2.479 403 Y HA 0.371 4.919 4.550 -0.003 0.000 0.338 403 Y C -0.050 175.783 175.900 -0.110 0.000 1.055 403 Y CA -1.601 56.441 58.100 -0.096 0.000 1.023 403 Y CB 1.197 39.601 38.460 -0.093 0.000 1.287 403 Y HN 0.074 nan 8.280 nan 0.000 0.447 404 R N 3.431 123.673 120.500 -0.429 0.000 2.756 404 R HA 0.285 4.623 4.340 -0.003 0.000 0.264 404 R C -0.111 176.068 176.300 -0.202 0.000 1.026 404 R CA 0.478 56.382 56.100 -0.326 0.000 1.121 404 R CB 0.518 30.558 30.300 -0.434 0.000 0.999 404 R HN 0.635 nan 8.270 nan 0.000 0.449 405 V N -2.473 117.355 119.914 -0.142 0.000 3.379 405 V HA 0.273 4.391 4.120 -0.003 0.000 0.249 405 V C -0.326 175.695 176.094 -0.123 0.000 1.184 405 V CA 0.422 62.675 62.300 -0.078 0.000 1.106 405 V CB -0.331 31.468 31.823 -0.041 0.000 0.826 405 V HN 0.825 nan 8.190 nan 0.000 0.465 406 D N -1.560 118.731 120.400 -0.182 0.000 2.661 406 D HA 0.535 5.173 4.640 -0.003 0.000 0.228 406 D C -1.549 174.589 176.300 -0.270 0.000 1.210 406 D CA -0.406 53.485 54.000 -0.182 0.000 0.826 406 D CB 1.396 42.152 40.800 -0.074 0.000 1.542 406 D HN 0.132 nan 8.370 nan 0.000 0.447 407 Y N 0.819 120.982 120.300 -0.227 0.000 2.346 407 Y HA 0.207 4.756 4.550 -0.003 0.000 0.330 407 Y C 0.763 176.470 175.900 -0.320 0.000 1.178 407 Y CA 0.123 58.011 58.100 -0.353 0.000 1.331 407 Y CB 0.757 38.753 38.460 -0.773 0.000 1.253 407 Y HN 0.153 nan 8.280 nan 0.000 0.529 408 E N 3.898 124.086 120.200 -0.019 0.000 2.089 408 E HA 0.045 4.393 4.350 -0.003 0.000 0.284 408 E C -0.380 176.263 176.600 0.071 0.000 1.023 408 E CA -0.730 55.677 56.400 0.012 0.000 0.819 408 E CB 0.505 30.222 29.700 0.028 0.000 1.076 408 E HN 0.485 nan 8.360 nan 0.000 0.396 409 E N 2.717 122.976 120.200 0.098 0.000 2.696 409 E HA 0.019 4.367 4.350 -0.003 0.000 0.270 409 E C 0.429 177.128 176.600 0.164 0.000 0.958 409 E CA 0.564 57.084 56.400 0.199 0.000 0.964 409 E CB 0.475 30.266 29.700 0.152 0.000 0.948 409 E HN 0.697 nan 8.360 nan 0.000 0.472 410 G N 1.761 110.665 108.800 0.174 0.000 2.347 410 G HA2 0.109 4.067 3.960 -0.003 0.000 0.341 410 G HA3 0.109 4.067 3.960 -0.003 0.000 0.341 410 G C -0.207 174.780 174.900 0.145 0.000 1.287 410 G CA -0.227 44.958 45.100 0.142 0.000 0.984 410 G HN 1.000 nan 8.290 nan 0.000 0.526 411 T N -2.195 112.446 114.554 0.144 0.000 2.771 411 T HA 0.430 4.778 4.350 -0.003 0.000 0.290 411 T C 1.238 176.065 174.700 0.212 0.000 1.005 411 T CA 0.732 62.923 62.100 0.151 0.000 0.944 411 T CB 0.956 69.911 68.868 0.146 0.000 1.147 411 T HN 1.164 nan 8.240 nan 0.000 0.534 412 Y N 0.777 121.114 120.300 0.061 0.000 2.184 412 Y HA 0.071 4.619 4.550 -0.003 0.000 0.290 412 Y C 2.918 178.859 175.900 0.069 0.000 1.129 412 Y CA 1.268 59.398 58.100 0.051 0.000 1.144 412 Y CB -0.578 37.906 38.460 0.040 0.000 0.995 412 Y HN 0.682 nan 8.280 nan 0.000 0.513 413 R N 0.537 121.082 120.500 0.074 0.000 2.127 413 R HA -0.163 4.175 4.340 -0.003 0.000 0.238 413 R C 2.036 178.413 176.300 0.128 0.000 1.134 413 R CA 1.978 58.125 56.100 0.078 0.000 0.975 413 R CB -0.183 30.198 30.300 0.136 0.000 0.865 413 R HN 0.484 nan 8.270 nan 0.000 0.447 414 E N -0.097 120.173 120.200 0.116 0.000 2.051 414 E HA -0.127 4.221 4.350 -0.003 0.000 0.189 414 E C 1.836 178.467 176.600 0.051 0.000 0.979 414 E CA 1.081 57.550 56.400 0.115 0.000 0.803 414 E CB 0.083 29.872 29.700 0.148 0.000 0.761 414 E HN 0.285 nan 8.360 nan 0.000 0.451 415 K N 0.507 120.934 120.400 0.045 0.000 2.160 415 K HA -0.156 4.162 4.320 -0.003 0.000 0.206 415 K C 2.063 178.590 176.600 -0.122 0.000 1.047 415 K CA 1.007 57.311 56.287 0.028 0.000 0.930 415 K CB -0.040 32.542 32.500 0.137 0.000 0.720 415 K HN 0.111 nan 8.250 nan 0.000 0.450 416 L N -1.242 119.765 121.223 -0.359 0.000 2.162 416 L HA -0.007 4.331 4.340 -0.003 0.000 0.205 416 L C 1.063 177.469 176.870 -0.773 0.000 1.086 416 L CA 0.837 55.218 54.840 -0.765 0.000 0.778 416 L CB 0.164 41.483 42.059 -1.233 0.000 0.928 416 L HN 0.076 nan 8.230 nan 0.000 0.446 417 F N -0.319 119.588 119.950 -0.071 0.000 2.764 417 F HA 0.495 5.020 4.527 -0.003 0.000 0.310 417 F C 0.858 176.657 175.800 -0.002 0.000 1.124 417 F CA -0.294 57.696 58.000 -0.017 0.000 1.252 417 F CB 0.547 39.538 39.000 -0.016 0.000 1.010 417 F HN -0.013 nan 8.300 nan 0.000 0.518 418 G N 1.688 110.553 108.800 0.108 0.000 2.785 418 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.686 418 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.686 418 G C -0.599 174.350 174.900 0.081 0.000 1.155 418 G CA -1.136 44.014 45.100 0.084 0.000 0.760 418 G HN 0.311 nan 8.290 nan 0.000 0.624 419 K N 0.741 121.184 120.400 0.072 0.000 2.527 419 K HA 0.412 4.730 4.320 -0.003 0.000 0.278 419 K C 1.695 178.334 176.600 0.066 0.000 0.981 419 K CA 1.740 58.079 56.287 0.086 0.000 1.009 419 K CB -0.015 32.533 32.500 0.079 0.000 0.895 419 K HN 2.364 nan 8.250 nan 0.000 0.493 420 G N 3.025 111.878 108.800 0.088 0.000 2.279 420 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.223 420 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.223 420 G C -0.048 174.703 174.900 -0.249 0.000 1.015 420 G CA -0.012 45.083 45.100 -0.009 0.000 0.621 420 G HN 0.712 nan 8.290 nan 0.000 0.506 421 N N 1.415 120.036 118.700 -0.132 0.000 3.324 421 N HA 0.347 5.085 4.740 -0.003 0.000 0.302 421 N C 1.076 176.518 175.510 -0.114 0.000 1.360 421 N CA 0.415 53.349 53.050 -0.193 0.000 1.190 421 N CB -0.034 38.425 38.487 -0.047 0.000 1.462 421 N HN 0.695 nan 8.380 nan 0.000 0.532 422 Y N -0.620 119.690 120.300 0.016 0.000 2.420 422 Y HA 0.264 4.812 4.550 -0.003 0.000 0.292 422 Y C 0.666 176.556 175.900 -0.017 0.000 1.119 422 Y CA -0.128 57.980 58.100 0.014 0.000 1.229 422 Y CB 0.036 38.504 38.460 0.013 0.000 1.026 422 Y HN -0.117 nan 8.280 nan 0.000 0.554 423 R N 0.891 121.346 120.500 -0.075 0.000 2.589 423 R HA 0.346 4.684 4.340 -0.003 0.000 0.293 423 R C -0.887 175.314 176.300 -0.164 0.000 0.963 423 R CA -1.311 54.772 56.100 -0.029 0.000 0.905 423 R CB 1.458 31.797 30.300 0.064 0.000 1.144 423 R HN 0.010 nan 8.270 nan 0.000 0.459 424 L N 3.349 124.466 121.223 -0.176 0.000 2.749 424 L HA -0.119 4.219 4.340 -0.003 0.000 0.313 424 L C -1.953 174.736 176.870 -0.301 0.000 1.251 424 L CA -0.132 54.526 54.840 -0.303 0.000 0.867 424 L CB -0.475 41.361 42.059 -0.371 0.000 1.122 424 L HN 0.507 nan 8.230 nan 0.000 0.513 425 P HA 0.010 nan 4.420 nan 0.000 0.269 425 P C 0.414 177.579 177.300 -0.225 0.000 1.215 425 P CA -0.215 62.651 63.100 -0.390 0.000 0.780 425 P CB 0.445 31.723 31.700 -0.704 0.000 0.898 426 D N 0.988 121.286 120.400 -0.171 0.000 2.264 426 D HA -0.144 4.494 4.640 -0.003 0.000 0.208 426 D C 0.564 176.812 176.300 -0.086 0.000 0.966 426 D CA 1.149 55.086 54.000 -0.105 0.000 0.864 426 D CB -0.084 40.670 40.800 -0.078 0.000 0.933 426 D HN 0.502 nan 8.370 nan 0.000 0.499 427 D N -1.729 118.614 120.400 -0.095 0.000 2.319 427 D HA -0.065 4.573 4.640 -0.003 0.000 0.230 427 D C 0.758 177.014 176.300 -0.073 0.000 1.094 427 D CA -0.094 53.867 54.000 -0.064 0.000 0.856 427 D CB -0.146 40.642 40.800 -0.020 0.000 0.915 427 D HN 0.104 nan 8.370 nan 0.000 0.517 428 H N 0.894 119.848 119.070 -0.194 0.000 2.467 428 H HA 0.168 4.722 4.556 -0.003 0.000 0.331 428 H C 1.239 176.443 175.328 -0.207 0.000 1.120 428 H CA -0.774 55.146 56.048 -0.214 0.000 1.270 428 H CB 1.365 30.970 29.762 -0.262 0.000 1.466 428 H HN -0.030 nan 8.280 nan 0.000 0.504 429 I N 3.380 123.764 120.570 -0.310 0.000 2.248 429 I HA -0.202 3.966 4.170 -0.003 0.000 0.248 429 I C 2.525 178.596 176.117 -0.076 0.000 1.107 429 I CA 1.696 62.900 61.300 -0.160 0.000 1.373 429 I CB -1.305 36.634 38.000 -0.103 0.000 1.055 429 I HN 0.549 nan 8.210 nan 0.000 0.418 430 A N 1.041 123.834 122.820 -0.045 0.000 2.024 430 A HA -0.035 4.283 4.320 -0.003 0.000 0.220 430 A C 2.505 180.099 177.584 0.016 0.000 1.164 430 A CA 1.930 53.826 52.037 -0.236 0.000 0.643 430 A CB -1.144 17.404 19.000 -0.754 0.000 0.806 430 A HN 0.566 nan 8.150 nan 0.000 0.451 431 A N -0.319 122.474 122.820 -0.046 0.000 2.067 431 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 431 A C 2.016 179.531 177.584 -0.114 0.000 1.158 431 A CA 1.049 53.051 52.037 -0.057 0.000 0.661 431 A CB -0.412 18.547 19.000 -0.070 0.000 0.801 431 A HN 0.553 nan 8.150 nan 0.000 0.452 432 R N -1.602 118.729 120.500 -0.281 0.000 2.339 432 R HA -0.037 4.301 4.340 -0.003 0.000 0.199 432 R C -0.331 175.598 176.300 -0.619 0.000 1.018 432 R CA 0.615 56.419 56.100 -0.494 0.000 1.036 432 R CB -0.170 29.710 30.300 -0.701 0.000 0.899 432 R HN 0.690 nan 8.270 nan 0.000 0.473 433 Y N -0.546 119.785 120.300 0.053 0.000 2.713 433 Y HA 0.330 4.878 4.550 -0.003 0.000 0.269 433 Y C 0.315 176.270 175.900 0.091 0.000 1.106 433 Y CA -0.586 57.566 58.100 0.087 0.000 1.174 433 Y CB 0.256 38.795 38.460 0.132 0.000 1.186 433 Y HN -0.185 nan 8.280 nan 0.000 0.555 434 R N 0.000 120.586 120.500 0.143 0.000 2.786 434 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 434 R CA 0.000 56.179 56.100 0.132 0.000 0.921 434 R CB 0.000 30.355 30.300 0.092 0.000 0.687 434 R HN 0.000 nan 8.270 nan 0.000 0.535