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 1ywg_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVTKLGING FGRIGRLVFR AAFGRKDIEV VAINDPFMDL NHLCYLLKYD DATA SEQUENCE SVHGQFPCEV THADGFLLIG EKKVSVFAEK DPSQIPWGKC QVDVVCESTG DATA SEQUENCE VFLTKELASS HLKGGAKKVI MSAPPKDDTP IYVMGINHHQ YDTKQLIVSN DATA SEQUENCE ASCTTNCLAP LAKVINDRFG IVEGLMTTVH ASTANQLVVD GPSKGGKDWR DATA SEQUENCE AGRCALSNII PASTGAAKAV GKVLPELNGK LTGVAFRVPI GTVSVVDLVC DATA SEQUENCE RLQKPAKYEE VALEIKKAAE GPLKGILGYT EDEVVSQDFV HDNRSSIFDM DATA SEQUENCE KAGLALNDNF FKLVSWYDNE WGYSNRVLDL AVHITNN 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 A N 0.955 123.766 122.820 -0.015 0.000 2.547 2 A HA 0.589 4.912 4.320 0.006 0.000 0.298 2 A C -0.610 176.962 177.584 -0.020 0.000 1.062 2 A CA -0.597 51.431 52.037 -0.015 0.000 0.748 2 A CB 1.011 20.004 19.000 -0.012 0.000 1.288 2 A HN -0.002 nan 8.150 nan 0.000 0.396 3 V N 2.635 122.536 119.914 -0.020 0.000 2.703 3 V HA -0.021 4.103 4.120 0.006 0.000 0.300 3 V C 1.005 177.084 176.094 -0.025 0.000 1.063 3 V CA 1.188 63.473 62.300 -0.025 0.000 1.240 3 V CB -0.196 31.614 31.823 -0.022 0.000 0.845 3 V HN 0.861 nan 8.190 nan 0.000 0.476 4 T N 7.281 121.814 114.554 -0.035 0.000 2.851 4 T HA 0.193 4.547 4.350 0.006 0.000 0.298 4 T C 0.269 174.949 174.700 -0.033 0.000 0.977 4 T CA -0.458 61.619 62.100 -0.039 0.000 1.126 4 T CB 0.347 69.182 68.868 -0.055 0.000 0.916 4 T HN 0.568 nan 8.240 nan 0.000 0.529 5 K N 3.308 123.695 120.400 -0.022 0.000 2.267 5 K HA 0.338 4.662 4.320 0.006 0.000 0.282 5 K C -0.625 175.961 176.600 -0.023 0.000 1.078 5 K CA -0.746 55.538 56.287 -0.005 0.000 0.903 5 K CB 1.082 33.595 32.500 0.023 0.000 1.111 5 K HN 0.288 nan 8.250 nan 0.000 0.475 6 L N 1.810 123.019 121.223 -0.023 0.000 2.322 6 L HA 0.521 4.865 4.340 0.006 0.000 0.279 6 L C -0.105 176.755 176.870 -0.017 0.000 1.036 6 L CA 0.043 54.853 54.840 -0.050 0.000 0.807 6 L CB 1.683 43.714 42.059 -0.048 0.000 1.226 6 L HN 0.654 nan 8.230 nan 0.000 0.433 7 G N 5.212 113.928 108.800 -0.141 0.000 2.452 7 G HA2 0.649 4.613 3.960 0.006 0.000 0.324 7 G HA3 0.649 4.613 3.960 0.006 0.000 0.324 7 G C -1.226 173.562 174.900 -0.187 0.000 1.214 7 G CA -0.488 44.517 45.100 -0.159 0.000 0.947 7 G HN 0.579 nan 8.290 nan 0.000 0.478 8 I N 1.646 122.293 120.570 0.128 0.000 2.389 8 I HA 0.234 4.408 4.170 0.006 0.000 0.288 8 I C -0.749 175.570 176.117 0.337 0.000 0.999 8 I CA -0.896 60.524 61.300 0.200 0.000 1.129 8 I CB 2.192 40.402 38.000 0.350 0.000 1.288 8 I HN 0.308 nan 8.210 nan 0.000 0.444 9 N N 4.785 123.654 118.700 0.281 0.000 2.476 9 N HA 0.602 5.346 4.740 0.006 0.000 0.257 9 N C -0.309 175.428 175.510 0.379 0.000 0.970 9 N CA 0.028 53.327 53.050 0.414 0.000 0.938 9 N CB 1.378 40.156 38.487 0.485 0.000 1.144 9 N HN 0.845 nan 8.380 nan 0.000 0.500 10 G N 2.982 112.006 108.800 0.373 0.000 2.826 10 G HA2 -0.186 3.777 3.960 0.006 0.000 0.623 10 G HA3 -0.186 3.777 3.960 0.006 0.000 0.623 10 G C -0.769 174.358 174.900 0.377 0.000 1.127 10 G CA -0.808 44.495 45.100 0.339 0.000 1.165 10 G HN 0.467 nan 8.290 nan 0.000 0.504 11 F N 3.389 123.431 119.950 0.154 0.000 2.752 11 F HA 0.517 5.047 4.527 0.006 0.000 0.332 11 F C 1.183 177.040 175.800 0.095 0.000 1.188 11 F CA -0.156 57.912 58.000 0.113 0.000 1.296 11 F CB -0.082 38.956 39.000 0.062 0.000 1.526 11 F HN 0.584 nan 8.300 nan 0.000 0.576 12 G N 1.129 109.985 108.800 0.093 0.000 2.695 12 G HA2 0.169 4.133 3.960 0.006 0.000 0.213 12 G HA3 0.169 4.133 3.960 0.006 0.000 0.213 12 G C 1.063 175.944 174.900 -0.030 0.000 1.406 12 G CA -0.428 44.686 45.100 0.023 0.000 1.049 12 G HN 0.117 nan 8.290 nan 0.000 0.573 13 R N -0.714 119.800 120.500 0.023 0.000 2.112 13 R HA -0.100 4.244 4.340 0.006 0.000 0.242 13 R C 2.356 178.705 176.300 0.082 0.000 1.137 13 R CA 1.032 57.167 56.100 0.058 0.000 0.944 13 R CB -0.919 29.436 30.300 0.091 0.000 0.857 13 R HN 0.405 nan 8.270 nan 0.000 0.435 14 I N -0.263 120.366 120.570 0.099 0.000 2.286 14 I HA -0.071 4.102 4.170 0.006 0.000 0.245 14 I C 2.418 178.615 176.117 0.133 0.000 1.104 14 I CA 1.301 62.684 61.300 0.138 0.000 1.397 14 I CB -1.771 36.330 38.000 0.169 0.000 1.072 14 I HN 0.203 nan 8.210 nan 0.000 0.417 15 G N 0.924 109.799 108.800 0.124 0.000 2.480 15 G HA2 -0.261 3.703 3.960 0.006 0.000 0.216 15 G HA3 -0.261 3.703 3.960 0.006 0.000 0.216 15 G C 1.922 176.875 174.900 0.089 0.000 1.200 15 G CA 0.498 45.718 45.100 0.199 0.000 0.782 15 G HN 0.281 nan 8.290 nan 0.000 0.554 16 R N -0.350 119.953 120.500 -0.328 0.000 2.096 16 R HA 0.101 4.444 4.340 0.006 0.000 0.235 16 R C 2.646 178.992 176.300 0.076 0.000 1.127 16 R CA 0.818 56.632 56.100 -0.476 0.000 0.968 16 R CB -0.330 29.602 30.300 -0.613 0.000 0.861 16 R HN 0.340 nan 8.270 nan 0.000 0.440 17 L N -0.194 121.105 121.223 0.126 0.000 2.156 17 L HA -0.098 4.245 4.340 0.006 0.000 0.208 17 L C 2.252 179.217 176.870 0.158 0.000 1.095 17 L CA 0.631 55.614 54.840 0.238 0.000 0.770 17 L CB -0.262 41.931 42.059 0.223 0.000 0.914 17 L HN 0.044 nan 8.230 nan 0.000 0.439 18 V N -0.258 119.734 119.914 0.130 0.000 2.358 18 V HA -0.313 3.811 4.120 0.006 0.000 0.246 18 V C 2.241 178.439 176.094 0.174 0.000 1.047 18 V CA 1.888 64.228 62.300 0.067 0.000 1.035 18 V CB -0.490 31.392 31.823 0.100 0.000 0.658 18 V HN 0.325 nan 8.190 nan 0.000 0.452 19 F N 0.714 120.780 119.950 0.193 0.000 2.134 19 F HA -0.193 4.338 4.527 0.006 0.000 0.299 19 F C 2.665 178.679 175.800 0.357 0.000 1.097 19 F CA 2.016 60.201 58.000 0.309 0.000 1.264 19 F CB -0.157 39.123 39.000 0.466 0.000 1.001 19 F HN -0.090 nan 8.300 nan 0.000 0.479 20 R N 0.100 120.991 120.500 0.651 0.000 2.075 20 R HA -0.114 4.230 4.340 0.006 0.000 0.232 20 R C 2.257 178.782 176.300 0.376 0.000 1.126 20 R CA 1.133 57.537 56.100 0.507 0.000 0.963 20 R CB -0.573 29.990 30.300 0.437 0.000 0.858 20 R HN 0.369 nan 8.270 nan 0.000 0.435 21 A N 0.096 123.034 122.820 0.198 0.000 2.121 21 A HA 0.002 4.326 4.320 0.006 0.000 0.218 21 A C 2.040 179.618 177.584 -0.011 0.000 1.154 21 A CA 1.354 53.343 52.037 -0.080 0.000 0.679 21 A CB -0.236 18.378 19.000 -0.642 0.000 0.795 21 A HN 0.463 nan 8.150 nan 0.000 0.458 22 A N -1.472 121.366 122.820 0.030 0.000 2.072 22 A HA 0.186 4.510 4.320 0.006 0.000 0.216 22 A C 1.755 179.363 177.584 0.041 0.000 1.156 22 A CA 0.828 52.852 52.037 -0.020 0.000 0.701 22 A CB -0.601 18.341 19.000 -0.096 0.000 0.816 22 A HN 0.522 nan 8.150 nan 0.000 0.458 23 F N 1.593 121.535 119.950 -0.013 0.000 2.085 23 F HA -0.224 4.306 4.527 0.006 0.000 0.299 23 F C 2.230 178.044 175.800 0.022 0.000 1.096 23 F CA 1.712 59.733 58.000 0.036 0.000 1.227 23 F CB -0.742 38.306 39.000 0.079 0.000 0.983 23 F HN 0.209 nan 8.300 nan 0.000 0.482 24 G N 0.436 109.246 108.800 0.016 0.000 2.414 24 G HA2 -0.138 3.825 3.960 0.006 0.000 0.215 24 G HA3 -0.138 3.825 3.960 0.006 0.000 0.215 24 G C 0.635 175.464 174.900 -0.118 0.000 1.188 24 G CA -0.024 45.019 45.100 -0.095 0.000 0.783 24 G HN 0.115 nan 8.290 nan 0.000 0.537 25 R N 0.400 120.859 120.500 -0.068 0.000 2.503 25 R HA -0.021 4.322 4.340 0.006 0.000 0.271 25 R C 0.522 176.768 176.300 -0.090 0.000 0.960 25 R CA 0.676 56.733 56.100 -0.073 0.000 1.104 25 R CB 0.181 30.439 30.300 -0.071 0.000 0.879 25 R HN 0.389 nan 8.270 nan 0.000 0.420 26 K N 1.142 121.499 120.400 -0.072 0.000 2.402 26 K HA 0.015 4.339 4.320 0.006 0.000 0.204 26 K C 0.258 176.827 176.600 -0.053 0.000 1.056 26 K CA 0.183 56.429 56.287 -0.067 0.000 1.069 26 K CB 0.677 33.142 32.500 -0.059 0.000 0.888 26 K HN 0.558 nan 8.250 nan 0.000 0.546 27 D N 0.353 120.721 120.400 -0.052 0.000 2.398 27 D HA 0.094 4.737 4.640 0.006 0.000 0.210 27 D C 0.467 176.737 176.300 -0.051 0.000 1.094 27 D CA -0.069 53.904 54.000 -0.045 0.000 0.839 27 D CB 0.675 41.451 40.800 -0.041 0.000 0.963 27 D HN 0.115 nan 8.370 nan 0.000 0.506 28 I N -0.482 120.053 120.570 -0.059 0.000 2.918 28 I HA 0.467 4.640 4.170 0.006 0.000 0.301 28 I C -2.109 173.968 176.117 -0.067 0.000 1.312 28 I CA -0.693 60.569 61.300 -0.063 0.000 1.007 28 I CB 2.778 40.733 38.000 -0.074 0.000 1.281 28 I HN -0.252 nan 8.210 nan 0.000 0.440 29 E N 4.317 124.480 120.200 -0.061 0.000 2.335 29 E HA 0.450 4.803 4.350 0.006 0.000 0.280 29 E C -1.865 174.701 176.600 -0.058 0.000 0.918 29 E CA -0.458 55.901 56.400 -0.069 0.000 0.765 29 E CB 2.286 31.959 29.700 -0.045 0.000 1.218 29 E HN 0.309 nan 8.360 nan 0.000 0.425 30 V N 4.647 124.497 119.914 -0.107 0.000 2.488 30 V HA 0.222 4.345 4.120 0.006 0.000 0.277 30 V C 1.105 177.231 176.094 0.054 0.000 1.046 30 V CA 0.248 62.527 62.300 -0.035 0.000 0.986 30 V CB 1.002 32.763 31.823 -0.102 0.000 0.989 30 V HN 0.693 nan 8.190 nan 0.000 0.475 31 V N 1.358 121.343 119.914 0.119 0.000 3.604 31 V HA 0.785 4.908 4.120 0.006 0.000 0.277 31 V C 0.480 176.691 176.094 0.195 0.000 1.399 31 V CA 0.595 62.986 62.300 0.150 0.000 1.034 31 V CB 0.281 32.185 31.823 0.136 0.000 0.824 31 V HN 0.917 nan 8.190 nan 0.000 0.439 32 A N 0.299 123.273 122.820 0.258 0.000 2.549 32 A HA 0.897 5.221 4.320 0.006 0.000 0.297 32 A C -1.258 176.529 177.584 0.339 0.000 1.061 32 A CA -0.553 51.670 52.037 0.309 0.000 0.690 32 A CB 1.845 21.198 19.000 0.588 0.000 1.287 32 A HN 0.336 nan 8.150 nan 0.000 0.402 33 I N 1.191 121.840 120.570 0.132 0.000 2.619 33 I HA 0.421 4.594 4.170 0.006 0.000 0.292 33 I C -0.766 175.380 176.117 0.048 0.000 1.100 33 I CA -0.613 60.719 61.300 0.053 0.000 1.043 33 I CB 2.720 40.486 38.000 -0.389 0.000 1.239 33 I HN 0.734 nan 8.210 nan 0.000 0.420 34 N N 3.540 122.354 118.700 0.190 0.000 2.295 34 N HA 0.496 5.240 4.740 0.006 0.000 0.293 34 N C -1.953 173.657 175.510 0.166 0.000 1.040 34 N CA -0.364 52.786 53.050 0.167 0.000 0.840 34 N CB 1.949 40.561 38.487 0.208 0.000 1.468 34 N HN 0.555 nan 8.380 nan 0.000 0.478 35 D N 3.258 123.711 120.400 0.088 0.000 2.369 35 D HA 0.162 4.806 4.640 0.006 0.000 0.212 35 D C -2.461 173.828 176.300 -0.018 0.000 1.326 35 D CA -0.852 53.214 54.000 0.109 0.000 0.933 35 D CB 2.156 43.064 40.800 0.180 0.000 1.516 35 D HN 0.395 nan 8.370 nan 0.000 0.557 36 P HA 0.106 nan 4.420 nan 0.000 0.249 36 P C 0.533 177.503 177.300 -0.550 0.000 1.241 36 P CA 0.069 62.939 63.100 -0.383 0.000 0.781 36 P CB -0.180 31.211 31.700 -0.515 0.000 1.088 37 F N 0.827 120.803 119.950 0.045 0.000 2.708 37 F HA 0.388 4.919 4.527 0.006 0.000 0.300 37 F C 1.074 176.870 175.800 -0.007 0.000 1.118 37 F CA -0.267 57.749 58.000 0.028 0.000 1.307 37 F CB -0.002 39.015 39.000 0.029 0.000 0.986 37 F HN -0.120 nan 8.300 nan 0.000 0.522 38 M N -2.031 117.615 119.600 0.077 0.000 2.294 38 M HA 0.575 5.058 4.480 0.006 0.000 0.280 38 M C -0.852 175.473 176.300 0.040 0.000 1.085 38 M CA -0.734 54.584 55.300 0.031 0.000 0.969 38 M CB 0.585 33.138 32.600 -0.077 0.000 1.770 38 M HN -0.101 nan 8.290 nan 0.000 0.485 39 D N 2.255 122.710 120.400 0.092 0.000 2.371 39 D HA 0.348 4.992 4.640 0.006 0.000 0.242 39 D C 0.700 176.989 176.300 -0.018 0.000 1.218 39 D CA -0.332 53.681 54.000 0.020 0.000 0.945 39 D CB 0.834 41.651 40.800 0.029 0.000 1.137 39 D HN 0.828 nan 8.370 nan 0.000 0.464 40 L N 1.331 122.478 121.223 -0.126 0.000 2.079 40 L HA -0.069 4.275 4.340 0.006 0.000 0.210 40 L C 2.813 179.548 176.870 -0.226 0.000 1.081 40 L CA 3.168 57.872 54.840 -0.225 0.000 0.752 40 L CB -1.144 40.694 42.059 -0.367 0.000 0.896 40 L HN 0.772 nan 8.230 nan 0.000 0.433 41 N N -1.503 117.068 118.700 -0.215 0.000 2.084 41 N HA -0.302 4.441 4.740 0.006 0.000 0.190 41 N C 2.092 177.679 175.510 0.128 0.000 1.030 41 N CA 1.807 54.819 53.050 -0.062 0.000 0.849 41 N CB -1.183 37.295 38.487 -0.014 0.000 1.012 41 N HN 0.786 nan 8.380 nan 0.000 0.423 42 H N -0.669 118.421 119.070 0.033 0.000 2.387 42 H HA 0.077 4.637 4.556 0.006 0.000 0.299 42 H C 2.340 177.782 175.328 0.191 0.000 1.090 42 H CA 1.084 57.205 56.048 0.123 0.000 1.332 42 H CB 0.034 29.851 29.762 0.092 0.000 1.386 42 H HN 0.448 nan 8.280 nan 0.000 0.516 43 L N -0.192 121.164 121.223 0.222 0.000 2.056 43 L HA -0.201 4.142 4.340 0.006 0.000 0.207 43 L C 2.279 179.253 176.870 0.172 0.000 1.078 43 L CA 1.307 56.249 54.840 0.170 0.000 0.749 43 L CB -0.346 41.738 42.059 0.042 0.000 0.901 43 L HN 0.449 nan 8.230 nan 0.000 0.433 44 C N -0.941 118.438 119.300 0.132 0.000 2.432 44 C HA -0.206 4.257 4.460 0.006 0.000 0.277 44 C C 2.560 177.641 174.990 0.152 0.000 1.249 44 C CA 0.830 59.908 59.018 0.101 0.000 1.725 44 C CB -1.149 26.676 27.740 0.142 0.000 2.028 44 C HN 0.716 nan 8.230 nan 0.000 0.477 45 Y N 1.763 122.154 120.300 0.152 0.000 2.053 45 Y HA -0.227 4.326 4.550 0.006 0.000 0.277 45 Y C 2.199 178.245 175.900 0.244 0.000 1.159 45 Y CA 1.684 59.924 58.100 0.233 0.000 1.125 45 Y CB -0.749 37.853 38.460 0.237 0.000 0.969 45 Y HN 0.243 nan 8.280 nan 0.000 0.492 46 L N -0.584 120.687 121.223 0.080 0.000 2.131 46 L HA -0.195 4.149 4.340 0.006 0.000 0.210 46 L C 2.394 179.208 176.870 -0.093 0.000 1.092 46 L CA 1.168 55.966 54.840 -0.071 0.000 0.759 46 L CB -0.592 41.507 42.059 0.067 0.000 0.903 46 L HN 0.368 nan 8.230 nan 0.000 0.435 47 L N -0.165 121.030 121.223 -0.048 0.000 2.179 47 L HA -0.135 4.209 4.340 0.006 0.000 0.208 47 L C 2.442 179.272 176.870 -0.066 0.000 1.096 47 L CA 1.610 56.395 54.840 -0.091 0.000 0.779 47 L CB -0.493 41.495 42.059 -0.119 0.000 0.922 47 L HN 0.090 nan 8.230 nan 0.000 0.443 48 K N -1.266 119.049 120.400 -0.142 0.000 2.025 48 K HA -0.127 4.196 4.320 0.006 0.000 0.207 48 K C -0.298 176.089 176.600 -0.355 0.000 1.049 48 K CA 0.996 57.127 56.287 -0.260 0.000 0.933 48 K CB -0.114 32.150 32.500 -0.395 0.000 0.714 48 K HN 0.269 nan 8.250 nan 0.000 0.438 49 Y N 0.577 120.791 120.300 -0.142 0.000 2.360 49 Y HA 0.295 4.849 4.550 0.006 0.000 0.337 49 Y C -0.480 175.339 175.900 -0.136 0.000 1.039 49 Y CA -0.982 57.029 58.100 -0.149 0.000 1.109 49 Y CB 1.569 39.886 38.460 -0.239 0.000 1.201 49 Y HN -0.009 nan 8.280 nan 0.000 0.458 50 D N 0.687 121.133 120.400 0.076 0.000 2.863 50 D HA 0.186 4.830 4.640 0.006 0.000 0.245 50 D C -0.232 176.076 176.300 0.012 0.000 1.211 50 D CA -0.216 53.809 54.000 0.041 0.000 0.888 50 D CB 2.133 42.979 40.800 0.077 0.000 1.483 50 D HN 0.552 nan 8.370 nan 0.000 0.533 51 S N 1.465 117.161 115.700 -0.008 0.000 2.515 51 S HA -0.016 4.457 4.470 0.006 0.000 0.231 51 S C 1.565 176.110 174.600 -0.092 0.000 0.987 51 S CA 0.234 58.413 58.200 -0.034 0.000 0.936 51 S CB 0.561 63.748 63.200 -0.021 0.000 0.766 51 S HN 0.426 nan 8.310 nan 0.000 0.528 52 V N -0.026 119.794 119.914 -0.156 0.000 2.911 52 V HA 0.108 4.231 4.120 0.006 0.000 0.237 52 V C 1.122 176.924 176.094 -0.487 0.000 1.156 52 V CA 0.466 62.554 62.300 -0.354 0.000 1.180 52 V CB -0.231 31.272 31.823 -0.533 0.000 0.932 52 V HN 0.443 nan 8.190 nan 0.000 0.483 53 H N 0.725 119.751 119.070 -0.073 0.000 2.520 53 H HA 0.486 5.045 4.556 0.006 0.000 0.284 53 H C 1.178 176.363 175.328 -0.238 0.000 1.037 53 H CA 0.886 56.827 56.048 -0.178 0.000 1.168 53 H CB 0.236 29.922 29.762 -0.125 0.000 1.497 53 H HN 0.491 nan 8.280 nan 0.000 0.547 54 G N 1.174 109.919 108.800 -0.092 0.000 2.760 54 G HA2 -0.254 3.710 3.960 0.006 0.000 0.246 54 G HA3 -0.254 3.710 3.960 0.006 0.000 0.246 54 G C -0.387 174.482 174.900 -0.051 0.000 1.359 54 G CA -0.564 44.483 45.100 -0.088 0.000 0.861 54 G HN 0.416 nan 8.290 nan 0.000 0.541 55 Q N -1.311 118.454 119.800 -0.057 0.000 2.368 55 Q HA 0.522 4.865 4.340 0.006 0.000 0.237 55 Q C 0.134 176.088 176.000 -0.078 0.000 0.987 55 Q CA -0.647 55.114 55.803 -0.071 0.000 0.896 55 Q CB 0.563 29.248 28.738 -0.088 0.000 1.241 55 Q HN 0.564 nan 8.270 nan 0.000 0.485 56 F N 3.190 123.027 119.950 -0.188 0.000 2.578 56 F HA 0.119 4.650 4.527 0.006 0.000 0.376 56 F C -1.569 174.108 175.800 -0.205 0.000 1.085 56 F CA -1.538 56.355 58.000 -0.179 0.000 1.260 56 F CB 0.912 39.803 39.000 -0.181 0.000 1.095 56 F HN 0.534 nan 8.300 nan 0.000 0.573 57 P HA -0.017 nan 4.420 nan 0.000 0.261 57 P C -0.503 176.672 177.300 -0.208 0.000 1.297 57 P CA 0.578 63.462 63.100 -0.360 0.000 0.757 57 P CB -0.171 31.266 31.700 -0.438 0.000 1.149 58 C N -1.782 117.526 119.300 0.013 0.000 3.295 58 C HA 0.321 4.785 4.460 0.006 0.000 0.341 58 C C -1.005 174.071 174.990 0.144 0.000 1.418 58 C CA -0.746 58.342 59.018 0.117 0.000 1.240 58 C CB 1.056 28.843 27.740 0.079 0.000 1.562 58 C HN -0.032 nan 8.230 nan 0.000 0.457 59 E N 1.297 121.549 120.200 0.087 0.000 2.289 59 E HA 0.473 4.826 4.350 0.006 0.000 0.278 59 E C -0.922 175.662 176.600 -0.027 0.000 1.032 59 E CA -0.132 56.283 56.400 0.026 0.000 0.854 59 E CB 1.316 31.035 29.700 0.032 0.000 1.046 59 E HN 0.478 nan 8.360 nan 0.000 0.409 60 V N 3.549 123.413 119.914 -0.083 0.000 2.417 60 V HA 0.441 4.564 4.120 0.006 0.000 0.291 60 V C 0.012 176.081 176.094 -0.043 0.000 1.024 60 V CA -0.414 61.808 62.300 -0.131 0.000 0.861 60 V CB 1.672 33.350 31.823 -0.242 0.000 0.985 60 V HN 0.741 nan 8.190 nan 0.000 0.436 61 T N 2.840 117.387 114.554 -0.012 0.000 2.762 61 T HA 0.643 4.997 4.350 0.006 0.000 0.301 61 T C -1.267 173.477 174.700 0.072 0.000 1.299 61 T CA -0.782 61.324 62.100 0.009 0.000 1.005 61 T CB 2.013 70.861 68.868 -0.034 0.000 1.377 61 T HN 1.032 nan 8.240 nan 0.000 0.504 62 H N -1.448 117.632 119.070 0.016 0.000 2.851 62 H HA 0.877 5.437 4.556 0.006 0.000 0.372 62 H C -1.276 174.079 175.328 0.044 0.000 1.158 62 H CA -1.165 54.901 56.048 0.029 0.000 1.159 62 H CB 1.535 31.305 29.762 0.013 0.000 1.757 62 H HN 0.952 nan 8.280 nan 0.000 0.546 63 A N 1.542 124.458 122.820 0.159 0.000 2.491 63 A HA 0.578 4.901 4.320 0.006 0.000 0.293 63 A C 0.329 178.038 177.584 0.208 0.000 1.047 63 A CA -0.081 52.017 52.037 0.103 0.000 0.735 63 A CB -0.023 18.987 19.000 0.016 0.000 1.281 63 A HN 1.786 nan 8.150 nan 0.000 0.398 64 D N 0.326 120.838 120.400 0.187 0.000 3.012 64 D HA 0.281 4.925 4.640 0.006 0.000 0.222 64 D C 2.050 178.517 176.300 0.279 0.000 1.167 64 D CA 2.395 56.526 54.000 0.217 0.000 0.854 64 D CB -1.790 39.132 40.800 0.202 0.000 1.107 64 D HN 2.874 nan 8.370 nan 0.000 0.421 65 G N -2.739 106.174 108.800 0.190 0.000 2.141 65 G HA2 0.142 4.105 3.960 0.006 0.000 0.231 65 G HA3 0.142 4.105 3.960 0.006 0.000 0.231 65 G C 0.138 174.913 174.900 -0.208 0.000 0.984 65 G CA 0.364 45.447 45.100 -0.028 0.000 0.660 65 G HN 1.374 nan 8.290 nan 0.000 0.525 66 F N -0.812 119.122 119.950 -0.026 0.000 2.523 66 F HA 0.780 5.310 4.527 0.006 0.000 0.329 66 F C 0.359 176.149 175.800 -0.017 0.000 1.061 66 F CA -1.446 56.523 58.000 -0.052 0.000 0.967 66 F CB 1.573 40.557 39.000 -0.026 0.000 1.218 66 F HN 0.071 nan 8.300 nan 0.000 0.480 67 L N 3.155 124.455 121.223 0.127 0.000 2.292 67 L HA 0.525 4.869 4.340 0.006 0.000 0.284 67 L C -1.275 175.674 176.870 0.132 0.000 1.065 67 L CA -0.099 54.785 54.840 0.073 0.000 0.806 67 L CB 0.467 42.506 42.059 -0.034 0.000 1.175 67 L HN 0.442 nan 8.230 nan 0.000 0.431 68 L N 6.821 128.104 121.223 0.101 0.000 2.294 68 L HA 0.443 4.787 4.340 0.006 0.000 0.283 68 L C -0.774 176.138 176.870 0.070 0.000 1.015 68 L CA -0.464 54.429 54.840 0.089 0.000 0.831 68 L CB 1.369 43.464 42.059 0.061 0.000 1.217 68 L HN 0.488 nan 8.230 nan 0.000 0.420 69 I N 3.724 124.367 120.570 0.122 0.000 2.361 69 I HA 0.402 4.576 4.170 0.006 0.000 0.282 69 I C 1.046 177.277 176.117 0.191 0.000 1.075 69 I CA 0.124 61.516 61.300 0.154 0.000 1.205 69 I CB 0.055 38.229 38.000 0.290 0.000 1.406 69 I HN 0.888 nan 8.210 nan 0.000 0.481 70 G N 6.617 115.504 108.800 0.146 0.000 2.720 70 G HA2 -0.243 3.721 3.960 0.006 0.000 0.293 70 G HA3 -0.243 3.721 3.960 0.006 0.000 0.293 70 G C 0.539 175.494 174.900 0.092 0.000 1.256 70 G CA -0.074 45.110 45.100 0.140 0.000 0.974 70 G HN 0.473 nan 8.290 nan 0.000 0.551 71 E N 1.687 121.939 120.200 0.087 0.000 2.887 71 E HA 0.263 4.616 4.350 0.006 0.000 0.206 71 E C 0.215 176.843 176.600 0.046 0.000 0.983 71 E CA 0.040 56.469 56.400 0.050 0.000 1.141 71 E CB 0.649 30.370 29.700 0.034 0.000 1.061 71 E HN 0.504 nan 8.360 nan 0.000 0.468 72 K N 0.867 121.313 120.400 0.077 0.000 2.203 72 K HA 0.444 4.767 4.320 0.006 0.000 0.251 72 K C -0.100 176.555 176.600 0.091 0.000 0.944 72 K CA -0.566 55.768 56.287 0.078 0.000 0.829 72 K CB 2.176 34.740 32.500 0.107 0.000 1.125 72 K HN -0.207 nan 8.250 nan 0.000 0.430 73 K N 1.687 122.136 120.400 0.081 0.000 2.244 73 K HA 0.429 4.753 4.320 0.006 0.000 0.260 73 K C -0.964 175.776 176.600 0.232 0.000 0.951 73 K CA -0.772 55.598 56.287 0.138 0.000 0.826 73 K CB 1.966 34.454 32.500 -0.020 0.000 1.108 73 K HN 0.191 nan 8.250 nan 0.000 0.433 74 V N 2.159 122.233 119.914 0.266 0.000 2.487 74 V HA 0.180 4.303 4.120 0.006 0.000 0.298 74 V C -0.173 175.947 176.094 0.042 0.000 1.028 74 V CA -0.863 61.549 62.300 0.185 0.000 0.860 74 V CB 1.812 33.757 31.823 0.204 0.000 0.991 74 V HN 0.777 nan 8.190 nan 0.000 0.427 75 S N 3.341 118.991 115.700 -0.083 0.000 2.562 75 S HA 0.479 4.952 4.470 0.006 0.000 0.281 75 S C -0.174 173.973 174.600 -0.754 0.000 1.333 75 S CA -0.326 57.551 58.200 -0.539 0.000 1.052 75 S CB 1.191 64.114 63.200 -0.463 0.000 0.884 75 S HN 0.508 nan 8.310 nan 0.000 0.506 76 V N 3.949 123.242 119.914 -1.034 0.000 2.588 76 V HA 0.574 4.697 4.120 0.006 0.000 0.304 76 V C -0.899 174.593 176.094 -1.003 0.000 1.042 76 V CA -0.594 61.205 62.300 -0.835 0.000 0.877 76 V CB 1.088 32.614 31.823 -0.495 0.000 0.996 76 V HN 0.795 nan 8.190 nan 0.000 0.425 77 F N 1.705 121.515 119.950 -0.233 0.000 2.618 77 F HA 0.833 5.363 4.527 0.006 0.000 0.332 77 F C 0.461 176.155 175.800 -0.177 0.000 1.061 77 F CA -0.923 56.941 58.000 -0.228 0.000 0.974 77 F CB 2.135 40.956 39.000 -0.298 0.000 1.310 77 F HN 0.463 nan 8.300 nan 0.000 0.491 78 A N 0.890 123.738 122.820 0.046 0.000 3.176 78 A HA 0.401 4.725 4.320 0.006 0.000 0.265 78 A C -0.946 176.599 177.584 -0.065 0.000 0.936 78 A CA -0.433 51.578 52.037 -0.042 0.000 1.033 78 A CB -0.212 18.742 19.000 -0.077 0.000 1.158 78 A HN 0.499 nan 8.150 nan 0.000 0.485 79 E N 0.739 120.913 120.200 -0.044 0.000 2.174 79 E HA 0.256 4.610 4.350 0.006 0.000 0.282 79 E C 0.217 176.799 176.600 -0.029 0.000 0.992 79 E CA -0.315 56.045 56.400 -0.066 0.000 0.803 79 E CB 1.581 31.214 29.700 -0.113 0.000 1.090 79 E HN 0.434 nan 8.360 nan 0.000 0.396 80 K N 0.879 121.257 120.400 -0.036 0.000 2.305 80 K HA -0.038 4.286 4.320 0.006 0.000 0.199 80 K C 0.170 176.837 176.600 0.112 0.000 1.047 80 K CA 0.381 56.688 56.287 0.032 0.000 0.976 80 K CB 0.346 32.849 32.500 0.006 0.000 0.765 80 K HN 0.278 nan 8.250 nan 0.000 0.474 81 D N 0.695 121.109 120.400 0.023 0.000 2.373 81 D HA 0.118 4.762 4.640 0.006 0.000 0.227 81 D C -2.076 174.176 176.300 -0.081 0.000 1.091 81 D CA -2.632 51.352 54.000 -0.027 0.000 0.840 81 D CB 1.740 42.517 40.800 -0.038 0.000 1.060 81 D HN -0.215 nan 8.370 nan 0.000 0.502 82 P HA -0.178 nan 4.420 nan 0.000 0.216 82 P C 1.282 178.586 177.300 0.005 0.000 1.150 82 P CA 1.302 64.350 63.100 -0.087 0.000 0.843 82 P CB 0.104 31.463 31.700 -0.568 0.000 0.787 83 S N -1.231 114.414 115.700 -0.091 0.000 2.469 83 S HA -0.171 4.303 4.470 0.006 0.000 0.238 83 S C 1.683 176.236 174.600 -0.080 0.000 0.998 83 S CA 0.895 59.065 58.200 -0.049 0.000 0.957 83 S CB -0.994 62.166 63.200 -0.068 0.000 0.764 83 S HN 0.141 nan 8.310 nan 0.000 0.514 84 Q N 0.595 120.322 119.800 -0.122 0.000 2.403 84 Q HA 0.365 4.708 4.340 0.006 0.000 0.203 84 Q C 0.101 175.898 176.000 -0.337 0.000 0.932 84 Q CA 0.143 55.837 55.803 -0.183 0.000 0.945 84 Q CB -0.171 28.478 28.738 -0.147 0.000 1.045 84 Q HN 0.670 nan 8.270 nan 0.000 0.511 85 I N 2.642 122.949 120.570 -0.438 0.000 2.312 85 I HA 0.129 4.302 4.170 0.006 0.000 0.291 85 I C -1.908 173.601 176.117 -1.014 0.000 1.031 85 I CA -2.082 58.652 61.300 -0.943 0.000 1.293 85 I CB 1.184 38.424 38.000 -1.267 0.000 1.403 85 I HN -0.256 nan 8.210 nan 0.000 0.484 86 P HA -0.037 nan 4.420 nan 0.000 0.251 86 P C 0.275 177.335 177.300 -0.399 0.000 1.624 86 P CA 0.329 63.065 63.100 -0.607 0.000 0.907 86 P CB -0.329 31.024 31.700 -0.577 0.000 1.867 87 W N 0.562 121.761 121.300 -0.169 0.000 2.338 87 W HA -0.146 4.518 4.660 0.006 0.000 0.304 87 W C 2.545 179.047 176.519 -0.029 0.000 1.212 87 W CA 0.957 58.259 57.345 -0.072 0.000 1.264 87 W CB -1.214 28.201 29.460 -0.075 0.000 1.142 87 W HN 0.166 nan 8.180 nan 0.000 0.512 88 G N 0.915 109.821 108.800 0.178 0.000 2.446 88 G HA2 -0.289 3.675 3.960 0.006 0.000 0.217 88 G HA3 -0.289 3.675 3.960 0.006 0.000 0.217 88 G C 1.399 176.350 174.900 0.085 0.000 1.168 88 G CA 1.258 46.423 45.100 0.109 0.000 0.771 88 G HN 0.223 nan 8.290 nan 0.000 0.551 89 K N -0.443 119.989 120.400 0.052 0.000 2.113 89 K HA -0.106 4.218 4.320 0.006 0.000 0.208 89 K C 2.236 178.898 176.600 0.104 0.000 1.047 89 K CA 1.257 57.579 56.287 0.059 0.000 0.928 89 K CB -0.309 32.211 32.500 0.033 0.000 0.716 89 K HN 0.363 nan 8.250 nan 0.000 0.446 90 C N 0.678 120.065 119.300 0.146 0.000 2.626 90 C HA 0.115 4.578 4.460 0.006 0.000 0.266 90 C C 0.284 175.366 174.990 0.154 0.000 1.317 90 C CA -0.366 58.762 59.018 0.183 0.000 1.716 90 C CB -1.083 26.820 27.740 0.273 0.000 1.819 90 C HN 0.519 nan 8.230 nan 0.000 0.578 91 Q N -0.621 119.256 119.800 0.127 0.000 2.487 91 Q HA -0.160 4.183 4.340 0.006 0.000 0.279 91 Q C -0.196 175.857 176.000 0.088 0.000 1.228 91 Q CA 0.048 55.907 55.803 0.093 0.000 0.873 91 Q CB -1.540 27.240 28.738 0.070 0.000 1.260 91 Q HN 0.552 nan 8.270 nan 0.000 0.471 92 V N 1.429 121.417 119.914 0.123 0.000 2.485 92 V HA -0.074 4.050 4.120 0.006 0.000 0.287 92 V C 1.363 177.453 176.094 -0.008 0.000 1.022 92 V CA 0.804 63.142 62.300 0.063 0.000 1.067 92 V CB 0.965 32.830 31.823 0.070 0.000 0.967 92 V HN 0.299 nan 8.190 nan 0.000 0.479 93 D N 3.312 123.693 120.400 -0.032 0.000 2.183 93 D HA 0.051 4.695 4.640 0.006 0.000 0.205 93 D C 0.296 176.545 176.300 -0.086 0.000 0.962 93 D CA 1.091 55.064 54.000 -0.045 0.000 0.849 93 D CB 0.630 41.406 40.800 -0.040 0.000 0.978 93 D HN 0.401 nan 8.370 nan 0.000 0.488 94 V N 0.905 120.741 119.914 -0.130 0.000 2.808 94 V HA 0.284 4.408 4.120 0.006 0.000 0.308 94 V C -0.390 175.530 176.094 -0.289 0.000 1.099 94 V CA -0.875 61.320 62.300 -0.175 0.000 0.920 94 V CB 3.037 34.777 31.823 -0.139 0.000 1.014 94 V HN -0.297 nan 8.190 nan 0.000 0.425 95 V N 2.958 122.646 119.914 -0.377 0.000 2.384 95 V HA 0.270 4.393 4.120 0.006 0.000 0.287 95 V C 0.177 176.095 176.094 -0.293 0.000 1.020 95 V CA -0.494 61.455 62.300 -0.586 0.000 0.850 95 V CB 1.576 32.752 31.823 -1.078 0.000 0.987 95 V HN 1.081 nan 8.190 nan 0.000 0.436 96 C N 5.855 125.034 119.300 -0.202 0.000 2.345 96 C HA 0.369 4.833 4.460 0.006 0.000 0.349 96 C C 0.648 175.669 174.990 0.051 0.000 1.130 96 C CA -0.699 58.299 59.018 -0.035 0.000 1.574 96 C CB -0.960 26.794 27.740 0.022 0.000 2.108 96 C HN 0.911 nan 8.230 nan 0.000 0.516 97 E N 3.516 123.786 120.200 0.116 0.000 1.944 97 E HA 0.172 4.525 4.350 0.006 0.000 0.272 97 E C 0.601 177.344 176.600 0.238 0.000 1.195 97 E CA 0.168 56.724 56.400 0.260 0.000 0.926 97 E CB 0.154 30.035 29.700 0.302 0.000 1.051 97 E HN 0.773 nan 8.360 nan 0.000 0.404 98 S N 1.345 117.195 115.700 0.251 0.000 2.809 98 S HA 0.054 4.527 4.470 0.006 0.000 0.248 98 S C 0.937 175.653 174.600 0.194 0.000 1.071 98 S CA 0.001 58.327 58.200 0.210 0.000 1.059 98 S CB -0.084 63.239 63.200 0.205 0.000 0.923 98 S HN 0.431 nan 8.310 nan 0.000 0.516 99 T N -2.482 112.196 114.554 0.206 0.000 3.051 99 T HA 0.420 4.774 4.350 0.006 0.000 0.255 99 T C 1.741 176.452 174.700 0.019 0.000 1.085 99 T CA 0.827 63.011 62.100 0.139 0.000 1.109 99 T CB -0.483 68.483 68.868 0.164 0.000 0.921 99 T HN 1.370 nan 8.240 nan 0.000 0.488 100 G N 0.897 109.706 108.800 0.014 0.000 2.136 100 G HA2 -0.253 3.710 3.960 0.006 0.000 0.242 100 G HA3 -0.253 3.710 3.960 0.006 0.000 0.242 100 G C 0.640 175.467 174.900 -0.122 0.000 0.989 100 G CA 0.540 45.622 45.100 -0.030 0.000 0.682 100 G HN 1.588 nan 8.290 nan 0.000 0.522 101 V N -4.109 115.628 119.914 -0.295 0.000 3.337 101 V HA 0.684 4.807 4.120 0.006 0.000 0.307 101 V C 0.480 176.237 176.094 -0.561 0.000 1.505 101 V CA 0.068 62.092 62.300 -0.460 0.000 1.072 101 V CB -0.570 30.890 31.823 -0.603 0.000 0.929 101 V HN 0.435 nan 8.190 nan 0.000 0.455 102 F N 0.840 120.823 119.950 0.054 0.000 2.623 102 F HA 0.543 5.073 4.527 0.006 0.000 0.361 102 F C 0.572 176.393 175.800 0.035 0.000 1.469 102 F CA -0.515 57.503 58.000 0.030 0.000 1.126 102 F CB 1.200 40.206 39.000 0.010 0.000 1.221 102 F HN -0.009 nan 8.300 nan 0.000 0.536 103 L N 0.676 121.986 121.223 0.144 0.000 2.805 103 L HA 0.232 4.576 4.340 0.006 0.000 0.237 103 L C 0.495 177.420 176.870 0.091 0.000 1.252 103 L CA 0.319 55.223 54.840 0.107 0.000 1.064 103 L CB -0.065 42.032 42.059 0.064 0.000 1.361 103 L HN 0.223 nan 8.230 nan 0.000 0.474 104 T N -1.448 113.168 114.554 0.103 0.000 2.900 104 T HA 0.235 4.588 4.350 0.006 0.000 0.295 104 T C 0.924 175.665 174.700 0.069 0.000 1.044 104 T CA -0.576 61.569 62.100 0.076 0.000 0.995 104 T CB 2.131 71.040 68.868 0.068 0.000 1.072 104 T HN 0.119 nan 8.240 nan 0.000 0.473 105 K N 1.435 121.868 120.400 0.055 0.000 2.103 105 K HA -0.126 4.198 4.320 0.006 0.000 0.207 105 K C 2.456 179.074 176.600 0.031 0.000 1.048 105 K CA 2.065 58.380 56.287 0.046 0.000 0.930 105 K CB -0.100 32.426 32.500 0.043 0.000 0.716 105 K HN 0.792 nan 8.250 nan 0.000 0.444 106 E N 1.314 121.532 120.200 0.029 0.000 2.077 106 E HA -0.136 4.218 4.350 0.006 0.000 0.193 106 E C 1.896 178.497 176.600 0.002 0.000 0.989 106 E CA 1.231 57.642 56.400 0.017 0.000 0.800 106 E CB -0.776 28.937 29.700 0.022 0.000 0.746 106 E HN 0.259 nan 8.360 nan 0.000 0.452 107 L N -0.352 120.887 121.223 0.026 0.000 2.072 107 L HA 0.048 4.391 4.340 0.006 0.000 0.205 107 L C 3.020 179.824 176.870 -0.110 0.000 1.079 107 L CA 1.006 55.853 54.840 0.012 0.000 0.752 107 L CB -0.213 41.954 42.059 0.179 0.000 0.906 107 L HN 0.421 nan 8.230 nan 0.000 0.436 108 A N -1.115 121.679 122.820 -0.042 0.000 2.209 108 A HA -0.075 4.248 4.320 0.006 0.000 0.212 108 A C 2.396 179.915 177.584 -0.109 0.000 1.158 108 A CA 1.149 53.127 52.037 -0.098 0.000 0.742 108 A CB -0.318 18.705 19.000 0.038 0.000 0.790 108 A HN 0.331 nan 8.150 nan 0.000 0.472 109 S N 0.700 116.357 115.700 -0.072 0.000 2.383 109 S HA -0.147 4.326 4.470 0.006 0.000 0.227 109 S C 2.287 176.860 174.600 -0.044 0.000 1.026 109 S CA 1.438 59.618 58.200 -0.032 0.000 0.981 109 S CB -0.359 62.832 63.200 -0.016 0.000 0.818 109 S HN 0.918 nan 8.310 nan 0.000 0.472 110 S N 1.315 116.941 115.700 -0.123 0.000 2.423 110 S HA -0.270 4.204 4.470 0.006 0.000 0.238 110 S C 1.379 175.993 174.600 0.023 0.000 1.028 110 S CA 1.555 59.691 58.200 -0.107 0.000 1.000 110 S CB -0.878 62.186 63.200 -0.226 0.000 0.797 110 S HN 0.703 nan 8.310 nan 0.000 0.487 111 H N 1.070 120.160 119.070 0.032 0.000 2.395 111 H HA 0.175 4.734 4.556 0.006 0.000 0.299 111 H C 2.001 177.393 175.328 0.107 0.000 1.070 111 H CA 1.242 57.364 56.048 0.123 0.000 1.356 111 H CB -0.141 29.602 29.762 -0.032 0.000 1.401 111 H HN 0.316 nan 8.280 nan 0.000 0.524 112 L N 0.525 121.844 121.223 0.160 0.000 2.141 112 L HA -0.143 4.201 4.340 0.006 0.000 0.209 112 L C 1.985 178.909 176.870 0.090 0.000 1.094 112 L CA 1.144 56.041 54.840 0.096 0.000 0.763 112 L CB -0.206 41.887 42.059 0.056 0.000 0.908 112 L HN 0.215 nan 8.230 nan 0.000 0.437 113 K N 0.186 120.634 120.400 0.079 0.000 2.288 113 K HA -0.026 4.298 4.320 0.006 0.000 0.201 113 K C 1.947 178.584 176.600 0.061 0.000 1.048 113 K CA 0.990 57.307 56.287 0.049 0.000 0.956 113 K CB -0.223 32.289 32.500 0.019 0.000 0.746 113 K HN 0.339 nan 8.250 nan 0.000 0.461 114 G N -0.150 108.727 108.800 0.128 0.000 2.920 114 G HA2 0.129 4.092 3.960 0.006 0.000 0.208 114 G HA3 0.129 4.092 3.960 0.006 0.000 0.208 114 G C 0.839 175.820 174.900 0.135 0.000 1.159 114 G CA 0.438 45.605 45.100 0.110 0.000 0.784 114 G HN 0.395 nan 8.290 nan 0.000 0.535 115 G N -1.553 107.337 108.800 0.151 0.000 2.192 115 G HA2 0.168 4.131 3.960 0.006 0.000 0.193 115 G HA3 0.168 4.131 3.960 0.006 0.000 0.193 115 G C 0.454 175.441 174.900 0.145 0.000 0.999 115 G CA 0.058 45.234 45.100 0.127 0.000 0.659 115 G HN 1.207 nan 8.290 nan 0.000 0.503 116 A N 0.423 123.343 122.820 0.166 0.000 2.401 116 A HA 0.708 5.032 4.320 0.006 0.000 0.259 116 A C 1.282 178.870 177.584 0.007 0.000 1.103 116 A CA 0.952 53.007 52.037 0.030 0.000 0.789 116 A CB 0.453 19.337 19.000 -0.194 0.000 1.035 116 A HN 0.348 nan 8.150 nan 0.000 0.491 117 K N 1.221 121.612 120.400 -0.015 0.000 1.973 117 K HA -0.048 4.276 4.320 0.006 0.000 0.210 117 K C 0.322 176.916 176.600 -0.010 0.000 1.045 117 K CA 1.275 57.559 56.287 -0.006 0.000 0.937 117 K CB -0.085 32.409 32.500 -0.010 0.000 0.721 117 K HN 0.695 nan 8.250 nan 0.000 0.438 118 K N 0.122 120.498 120.400 -0.040 0.000 2.395 118 K HA 0.513 4.837 4.320 0.006 0.000 0.245 118 K C -1.249 175.313 176.600 -0.063 0.000 1.017 118 K CA -0.818 55.453 56.287 -0.027 0.000 0.852 118 K CB 2.777 35.267 32.500 -0.016 0.000 1.311 118 K HN -0.221 nan 8.250 nan 0.000 0.452 119 V N 1.778 121.679 119.914 -0.021 0.000 2.841 119 V HA 0.492 4.616 4.120 0.006 0.000 0.310 119 V C -0.980 175.121 176.094 0.011 0.000 1.090 119 V CA -0.825 61.467 62.300 -0.013 0.000 0.930 119 V CB 1.968 33.831 31.823 0.067 0.000 1.014 119 V HN 0.601 nan 8.190 nan 0.000 0.425 120 I N 4.070 124.643 120.570 0.005 0.000 2.439 120 I HA 0.444 4.618 4.170 0.006 0.000 0.285 120 I C -0.335 175.829 176.117 0.077 0.000 1.021 120 I CA -0.416 60.900 61.300 0.025 0.000 1.091 120 I CB 1.914 39.898 38.000 -0.027 0.000 1.242 120 I HN 0.472 nan 8.210 nan 0.000 0.439 121 M N 4.644 124.310 119.600 0.110 0.000 2.146 121 M HA 0.118 4.602 4.480 0.006 0.000 0.352 121 M C 1.117 177.518 176.300 0.169 0.000 1.343 121 M CA -0.139 55.246 55.300 0.143 0.000 1.115 121 M CB 1.023 33.705 32.600 0.136 0.000 1.657 121 M HN 0.663 nan 8.290 nan 0.000 0.471 122 S N 1.619 117.438 115.700 0.199 0.000 2.851 122 S HA 0.455 4.928 4.470 0.006 0.000 0.227 122 S C 0.257 175.027 174.600 0.284 0.000 0.958 122 S CA -0.026 58.363 58.200 0.315 0.000 0.990 122 S CB -0.430 62.949 63.200 0.300 0.000 0.790 122 S HN 0.761 nan 8.310 nan 0.000 0.509 123 A N 0.672 123.608 122.820 0.195 0.000 2.581 123 A HA 0.797 5.120 4.320 0.006 0.000 0.290 123 A C -3.308 174.335 177.584 0.098 0.000 1.119 123 A CA -1.841 50.254 52.037 0.097 0.000 0.670 123 A CB 0.185 19.210 19.000 0.040 0.000 1.280 123 A HN 0.255 nan 8.150 nan 0.000 0.425 124 P HA 0.286 nan 4.420 nan 0.000 0.269 124 P C -2.467 174.861 177.300 0.048 0.000 1.209 124 P CA -0.544 62.585 63.100 0.049 0.000 0.776 124 P CB 0.168 31.879 31.700 0.020 0.000 0.876 125 P HA 0.238 nan 4.420 nan 0.000 0.282 125 P C -0.284 177.035 177.300 0.032 0.000 1.259 125 P CA -0.316 62.813 63.100 0.049 0.000 0.826 125 P CB 1.527 33.259 31.700 0.054 0.000 1.064 126 K N -0.108 120.311 120.400 0.033 0.000 2.374 126 K HA 0.183 4.507 4.320 0.006 0.000 0.196 126 K C 0.966 177.579 176.600 0.022 0.000 1.023 126 K CA 0.400 56.700 56.287 0.022 0.000 1.103 126 K CB 0.231 32.744 32.500 0.022 0.000 0.848 126 K HN 0.627 nan 8.250 nan 0.000 0.528 127 D N 1.592 122.010 120.400 0.029 0.000 2.588 127 D HA 0.037 4.681 4.640 0.006 0.000 0.268 127 D C -0.121 176.193 176.300 0.023 0.000 1.176 127 D CA -0.490 53.527 54.000 0.027 0.000 1.080 127 D CB 0.467 41.288 40.800 0.035 0.000 1.186 127 D HN 0.154 nan 8.370 nan 0.000 0.619 128 D N -0.579 119.834 120.400 0.021 0.000 2.538 128 D HA 0.101 4.744 4.640 0.006 0.000 0.234 128 D C -0.013 176.300 176.300 0.023 0.000 1.191 128 D CA -0.024 53.984 54.000 0.015 0.000 0.828 128 D CB -0.974 39.832 40.800 0.010 0.000 0.981 128 D HN 0.214 nan 8.370 nan 0.000 0.490 129 T N 2.305 116.881 114.554 0.036 0.000 2.940 129 T HA 0.159 4.513 4.350 0.006 0.000 0.309 129 T C -2.304 172.425 174.700 0.050 0.000 1.056 129 T CA -0.641 61.493 62.100 0.057 0.000 1.137 129 T CB 0.788 69.699 68.868 0.072 0.000 0.976 129 T HN 0.117 nan 8.240 nan 0.000 0.547 130 P HA 0.213 nan 4.420 nan 0.000 0.264 130 P C -0.582 176.711 177.300 -0.011 0.000 1.193 130 P CA 0.047 63.164 63.100 0.028 0.000 0.763 130 P CB 0.256 32.092 31.700 0.225 0.000 0.810 131 I N 3.991 124.430 120.570 -0.217 0.000 2.404 131 I HA 0.376 4.550 4.170 0.006 0.000 0.293 131 I C -0.394 175.495 176.117 -0.380 0.000 0.992 131 I CA -0.676 60.538 61.300 -0.144 0.000 1.149 131 I CB 1.046 38.998 38.000 -0.080 0.000 1.315 131 I HN 0.303 nan 8.210 nan 0.000 0.446 132 Y N 4.277 124.602 120.300 0.042 0.000 2.477 132 Y HA 0.622 5.176 4.550 0.006 0.000 0.347 132 Y C -0.450 175.447 175.900 -0.006 0.000 0.981 132 Y CA -0.971 57.148 58.100 0.031 0.000 1.033 132 Y CB 2.262 40.744 38.460 0.036 0.000 1.245 132 Y HN 0.104 nan 8.280 nan 0.000 0.455 133 V N 4.507 124.504 119.914 0.140 0.000 2.443 133 V HA 0.255 4.378 4.120 0.006 0.000 0.293 133 V C -0.247 175.856 176.094 0.015 0.000 1.021 133 V CA -1.098 61.229 62.300 0.044 0.000 0.848 133 V CB 1.345 33.184 31.823 0.025 0.000 0.998 133 V HN 0.720 nan 8.190 nan 0.000 0.424 134 M N 3.184 122.717 119.600 -0.112 0.000 2.255 134 M HA 0.153 4.637 4.480 0.006 0.000 0.356 134 M C 1.508 177.723 176.300 -0.143 0.000 1.338 134 M CA 1.591 56.717 55.300 -0.290 0.000 0.962 134 M CB -0.603 31.774 32.600 -0.371 0.000 1.877 134 M HN 1.127 nan 8.290 nan 0.000 0.463 135 G N 2.985 111.745 108.800 -0.067 0.000 2.184 135 G HA2 -0.220 3.743 3.960 0.006 0.000 0.264 135 G HA3 -0.220 3.743 3.960 0.006 0.000 0.264 135 G C 0.623 175.591 174.900 0.113 0.000 0.975 135 G CA 0.278 45.424 45.100 0.077 0.000 0.642 135 G HN 0.583 nan 8.290 nan 0.000 0.536 136 I N 0.173 120.819 120.570 0.127 0.000 3.570 136 I HA 0.189 4.362 4.170 0.006 0.000 0.270 136 I C 1.622 177.796 176.117 0.095 0.000 1.162 136 I CA 1.821 63.172 61.300 0.084 0.000 1.413 136 I CB -0.504 37.524 38.000 0.047 0.000 1.437 136 I HN 0.424 nan 8.210 nan 0.000 0.457 137 N N -0.034 118.749 118.700 0.137 0.000 2.081 137 N HA -0.092 4.652 4.740 0.006 0.000 0.230 137 N C 1.344 176.998 175.510 0.240 0.000 1.351 137 N CA -0.049 53.085 53.050 0.141 0.000 0.840 137 N CB -0.855 37.690 38.487 0.096 0.000 1.189 137 N HN 0.355 nan 8.380 nan 0.000 0.503 138 H N -0.105 119.007 119.070 0.071 0.000 2.489 138 H HA -0.041 4.518 4.556 0.006 0.000 0.295 138 H C 0.111 175.375 175.328 -0.105 0.000 1.082 138 H CA 1.068 57.075 56.048 -0.069 0.000 1.295 138 H CB -0.548 28.956 29.762 -0.431 0.000 1.380 138 H HN 0.253 nan 8.280 nan 0.000 0.548 139 H N 0.915 119.686 119.070 -0.498 0.000 2.556 139 H HA 0.111 4.670 4.556 0.006 0.000 0.268 139 H C 0.812 176.148 175.328 0.013 0.000 0.996 139 H CA 0.413 56.296 56.048 -0.274 0.000 1.157 139 H CB 0.342 29.901 29.762 -0.337 0.000 1.355 139 H HN 0.629 nan 8.280 nan 0.000 0.597 140 Q N -0.241 119.690 119.800 0.218 0.000 2.198 140 Q HA 0.036 4.380 4.340 0.006 0.000 0.209 140 Q C -0.374 175.827 176.000 0.335 0.000 0.848 140 Q CA -0.390 55.554 55.803 0.235 0.000 0.974 140 Q CB 0.573 29.435 28.738 0.207 0.000 1.115 140 Q HN 0.269 nan 8.270 nan 0.000 0.494 141 Y N 1.597 121.996 120.300 0.165 0.000 2.411 141 Y HA 0.098 4.652 4.550 0.006 0.000 0.333 141 Y C -0.326 175.583 175.900 0.015 0.000 1.186 141 Y CA -0.405 57.680 58.100 -0.026 0.000 1.381 141 Y CB 0.705 38.969 38.460 -0.327 0.000 1.273 141 Y HN -0.091 nan 8.280 nan 0.000 0.546 142 D N 4.017 123.917 120.400 -0.832 0.000 2.349 142 D HA 0.080 4.724 4.640 0.006 0.000 0.232 142 D C 0.836 176.444 176.300 -1.153 0.000 1.071 142 D CA -0.077 53.508 54.000 -0.691 0.000 0.832 142 D CB 1.945 42.562 40.800 -0.306 0.000 1.086 142 D HN 0.855 nan 8.370 nan 0.000 0.504 143 T N 2.989 117.108 114.554 -0.724 0.000 2.822 143 T HA -0.227 4.127 4.350 0.006 0.000 0.270 143 T C 1.642 176.218 174.700 -0.207 0.000 1.064 143 T CA 1.907 63.781 62.100 -0.377 0.000 1.131 143 T CB -0.010 68.788 68.868 -0.117 0.000 0.858 143 T HN 0.579 nan 8.240 nan 0.000 0.483 144 K N 0.371 120.651 120.400 -0.201 0.000 2.442 144 K HA 0.017 4.341 4.320 0.006 0.000 0.198 144 K C 0.817 177.380 176.600 -0.061 0.000 1.042 144 K CA 0.480 56.710 56.287 -0.095 0.000 0.958 144 K CB -0.082 32.372 32.500 -0.076 0.000 0.766 144 K HN 0.406 nan 8.250 nan 0.000 0.474 145 Q N 1.367 121.104 119.800 -0.106 0.000 2.296 145 Q HA 0.157 4.501 4.340 0.006 0.000 0.263 145 Q C 0.478 176.558 176.000 0.134 0.000 1.026 145 Q CA -0.220 55.602 55.803 0.030 0.000 0.912 145 Q CB 1.007 29.794 28.738 0.080 0.000 1.198 145 Q HN 0.306 nan 8.270 nan 0.000 0.407 146 L N 2.646 123.929 121.223 0.100 0.000 2.513 146 L HA 0.252 4.595 4.340 0.006 0.000 0.222 146 L C 0.369 177.296 176.870 0.094 0.000 1.096 146 L CA 0.391 55.286 54.840 0.093 0.000 0.857 146 L CB 0.297 42.389 42.059 0.055 0.000 1.026 146 L HN 0.548 nan 8.230 nan 0.000 0.469 147 I N 1.047 121.685 120.570 0.112 0.000 2.466 147 I HA 0.399 4.572 4.170 0.006 0.000 0.289 147 I C -0.577 175.632 176.117 0.154 0.000 1.026 147 I CA -0.734 60.631 61.300 0.108 0.000 1.078 147 I CB 2.150 40.202 38.000 0.087 0.000 1.249 147 I HN -0.245 nan 8.210 nan 0.000 0.429 148 V N 1.873 121.877 119.914 0.150 0.000 3.182 148 V HA 0.761 4.884 4.120 0.006 0.000 0.308 148 V C -0.749 175.442 176.094 0.162 0.000 1.240 148 V CA -0.663 61.764 62.300 0.213 0.000 1.063 148 V CB 1.991 33.974 31.823 0.266 0.000 1.076 148 V HN 0.674 nan 8.190 nan 0.000 0.446 149 S N 0.004 115.818 115.700 0.190 0.000 2.521 149 S HA 0.427 4.901 4.470 0.006 0.000 0.295 149 S C 0.222 174.914 174.600 0.153 0.000 1.098 149 S CA -0.343 57.945 58.200 0.147 0.000 0.999 149 S CB 1.442 64.713 63.200 0.118 0.000 1.034 149 S HN 1.013 nan 8.310 nan 0.000 0.483 150 N N 2.800 121.576 118.700 0.127 0.000 2.398 150 N HA 0.268 5.012 4.740 0.006 0.000 0.188 150 N C 0.673 176.279 175.510 0.161 0.000 1.122 150 N CA 0.624 53.716 53.050 0.070 0.000 0.866 150 N CB -0.104 38.325 38.487 -0.098 0.000 0.970 150 N HN 0.920 nan 8.380 nan 0.000 0.462 151 A N 0.221 123.161 122.820 0.200 0.000 5.893 151 A HA -0.197 4.126 4.320 0.006 0.000 0.235 151 A C -0.065 177.670 177.584 0.252 0.000 2.342 151 A CA 0.347 52.495 52.037 0.184 0.000 0.703 151 A CB -1.901 17.180 19.000 0.134 0.000 0.914 151 A HN 0.546 nan 8.150 nan 0.000 0.339 152 S N -1.172 114.623 115.700 0.159 0.000 2.621 152 S HA 0.539 5.013 4.470 0.006 0.000 0.302 152 S C 1.393 176.025 174.600 0.053 0.000 1.093 152 S CA 0.268 58.477 58.200 0.015 0.000 1.017 152 S CB 1.029 64.222 63.200 -0.011 0.000 1.077 152 S HN 2.457 nan 8.310 nan 0.000 0.517 153 C N 0.568 119.798 119.300 -0.118 0.000 2.401 153 C HA -0.064 4.400 4.460 0.006 0.000 0.276 153 C C 2.452 177.509 174.990 0.112 0.000 1.233 153 C CA 1.449 60.550 59.018 0.137 0.000 1.753 153 C CB -2.309 25.569 27.740 0.231 0.000 2.029 153 C HN 0.909 nan 8.230 nan 0.000 0.478 154 T N 1.240 115.851 114.554 0.096 0.000 2.777 154 T HA -0.109 4.245 4.350 0.006 0.000 0.266 154 T C 1.870 176.464 174.700 -0.176 0.000 1.040 154 T CA 2.291 64.319 62.100 -0.119 0.000 1.141 154 T CB -0.708 68.207 68.868 0.078 0.000 0.868 154 T HN 0.715 nan 8.240 nan 0.000 0.444 155 T N 2.593 117.116 114.554 -0.052 0.000 2.720 155 T HA -0.112 4.241 4.350 0.006 0.000 0.268 155 T C 1.982 176.653 174.700 -0.049 0.000 1.037 155 T CA 0.902 62.979 62.100 -0.037 0.000 1.144 155 T CB -0.375 68.499 68.868 0.010 0.000 0.864 155 T HN 0.368 nan 8.240 nan 0.000 0.444 156 N N 0.411 119.104 118.700 -0.012 0.000 2.289 156 N HA -0.103 4.641 4.740 0.006 0.000 0.184 156 N C 2.161 177.615 175.510 -0.092 0.000 1.016 156 N CA 0.994 54.040 53.050 -0.008 0.000 0.872 156 N CB -0.327 38.215 38.487 0.092 0.000 0.973 156 N HN 0.438 nan 8.380 nan 0.000 0.433 157 C N 0.257 119.406 119.300 -0.251 0.000 2.518 157 C HA 0.085 4.548 4.460 0.006 0.000 0.279 157 C C 2.650 177.519 174.990 -0.202 0.000 1.279 157 C CA 0.092 58.905 59.018 -0.342 0.000 1.703 157 C CB -1.080 26.098 27.740 -0.936 0.000 2.072 157 C HN 0.347 nan 8.230 nan 0.000 0.487 158 L N 2.198 123.304 121.223 -0.194 0.000 2.109 158 L HA 0.189 4.533 4.340 0.006 0.000 0.207 158 L C 2.641 179.474 176.870 -0.061 0.000 1.086 158 L CA 2.337 57.114 54.840 -0.104 0.000 0.760 158 L CB -1.062 40.944 42.059 -0.088 0.000 0.910 158 L HN 0.404 nan 8.230 nan 0.000 0.437 159 A N 0.438 123.225 122.820 -0.055 0.000 1.859 159 A HA -0.173 4.150 4.320 0.006 0.000 0.217 159 A C 0.158 177.727 177.584 -0.025 0.000 1.198 159 A CA 2.299 54.317 52.037 -0.031 0.000 0.629 159 A CB -2.170 16.817 19.000 -0.021 0.000 0.830 159 A HN 0.445 nan 8.150 nan 0.000 0.446 160 P HA -0.137 nan 4.420 nan 0.000 0.215 160 P C 1.687 178.974 177.300 -0.023 0.000 1.153 160 P CA 0.982 64.073 63.100 -0.015 0.000 0.853 160 P CB -0.101 31.595 31.700 -0.007 0.000 0.788 161 L N -0.151 121.057 121.223 -0.026 0.000 2.012 161 L HA -0.157 4.186 4.340 0.006 0.000 0.210 161 L C 2.247 179.089 176.870 -0.048 0.000 1.073 161 L CA 2.246 57.063 54.840 -0.039 0.000 0.748 161 L CB -1.588 40.462 42.059 -0.015 0.000 0.891 161 L HN -0.109 nan 8.230 nan 0.000 0.431 162 A N -0.625 122.176 122.820 -0.032 0.000 1.877 162 A HA -0.272 4.052 4.320 0.006 0.000 0.216 162 A C 2.462 180.035 177.584 -0.019 0.000 1.186 162 A CA 2.045 54.067 52.037 -0.024 0.000 0.620 162 A CB -0.698 18.291 19.000 -0.017 0.000 0.822 162 A HN 0.520 nan 8.150 nan 0.000 0.443 163 K N -0.192 120.196 120.400 -0.019 0.000 2.009 163 K HA -0.144 4.179 4.320 0.006 0.000 0.210 163 K C 1.885 178.472 176.600 -0.022 0.000 1.049 163 K CA 1.983 58.260 56.287 -0.016 0.000 0.929 163 K CB -0.418 32.076 32.500 -0.011 0.000 0.714 163 K HN 0.227 nan 8.250 nan 0.000 0.440 164 V N 2.061 121.956 119.914 -0.032 0.000 2.287 164 V HA -0.290 3.834 4.120 0.006 0.000 0.248 164 V C 2.453 178.540 176.094 -0.012 0.000 1.053 164 V CA 1.564 63.840 62.300 -0.040 0.000 1.027 164 V CB -0.417 31.368 31.823 -0.064 0.000 0.646 164 V HN 0.357 nan 8.190 nan 0.000 0.447 165 I N 0.577 121.143 120.570 -0.006 0.000 2.252 165 I HA -0.185 3.989 4.170 0.006 0.000 0.245 165 I C 2.344 178.526 176.117 0.109 0.000 1.102 165 I CA 1.906 63.247 61.300 0.068 0.000 1.385 165 I CB -1.601 36.370 38.000 -0.047 0.000 1.064 165 I HN 0.429 nan 8.210 nan 0.000 0.414 166 N N 1.339 120.060 118.700 0.036 0.000 2.106 166 N HA -0.190 4.554 4.740 0.006 0.000 0.188 166 N C 1.438 176.947 175.510 -0.001 0.000 1.029 166 N CA 1.495 54.563 53.050 0.029 0.000 0.848 166 N CB -0.058 38.435 38.487 0.011 0.000 1.007 166 N HN 0.139 nan 8.380 nan 0.000 0.423 167 D N -0.391 119.993 120.400 -0.027 0.000 2.158 167 D HA -0.175 4.468 4.640 0.006 0.000 0.197 167 D C 1.885 178.113 176.300 -0.120 0.000 0.995 167 D CA 0.973 54.937 54.000 -0.061 0.000 0.846 167 D CB -0.053 40.710 40.800 -0.062 0.000 0.941 167 D HN 0.366 nan 8.370 nan 0.000 0.456 168 R N -1.357 119.028 120.500 -0.191 0.000 2.142 168 R HA 0.067 4.411 4.340 0.006 0.000 0.204 168 R C 1.670 177.647 176.300 -0.537 0.000 1.059 168 R CA 0.286 56.124 56.100 -0.436 0.000 1.055 168 R CB 0.083 29.952 30.300 -0.718 0.000 0.976 168 R HN 0.119 nan 8.270 nan 0.000 0.483 169 F N 0.141 120.046 119.950 -0.075 0.000 2.678 169 F HA 0.394 4.924 4.527 0.005 0.000 0.291 169 F C 0.826 176.607 175.800 -0.032 0.000 1.123 169 F CA 0.474 58.438 58.000 -0.061 0.000 1.395 169 F CB 0.599 39.534 39.000 -0.107 0.000 1.121 169 F HN 0.186 nan 8.300 nan 0.000 0.592 170 G N 2.344 111.216 108.800 0.119 0.000 3.396 170 G HA2 -0.261 3.702 3.960 0.006 0.000 0.682 170 G HA3 -0.261 3.702 3.960 0.006 0.000 0.682 170 G C -0.735 174.220 174.900 0.091 0.000 0.924 170 G CA -0.622 44.524 45.100 0.076 0.000 0.770 170 G HN 0.364 nan 8.290 nan 0.000 0.484 171 I N 4.108 124.717 120.570 0.066 0.000 2.304 171 I HA 0.357 4.530 4.170 0.006 0.000 0.291 171 I C 1.381 177.536 176.117 0.064 0.000 1.018 171 I CA -1.011 60.330 61.300 0.069 0.000 1.260 171 I CB 1.050 39.080 38.000 0.050 0.000 1.390 171 I HN 0.336 nan 8.210 nan 0.000 0.475 172 V N 6.962 126.924 119.914 0.080 0.000 2.323 172 V HA -0.072 4.051 4.120 0.006 0.000 0.244 172 V C 0.506 176.637 176.094 0.063 0.000 1.041 172 V CA 1.403 63.744 62.300 0.067 0.000 1.025 172 V CB -0.791 31.076 31.823 0.074 0.000 0.656 172 V HN 0.907 nan 8.190 nan 0.000 0.451 173 E N -1.491 118.758 120.200 0.083 0.000 2.388 173 E HA 0.610 4.964 4.350 0.006 0.000 0.280 173 E C -0.624 176.039 176.600 0.105 0.000 1.019 173 E CA -0.509 55.938 56.400 0.079 0.000 0.806 173 E CB 1.805 31.549 29.700 0.074 0.000 1.246 173 E HN 0.168 nan 8.360 nan 0.000 0.443 174 G N 1.227 110.077 108.800 0.083 0.000 2.718 174 G HA2 0.585 4.549 3.960 0.006 0.000 0.295 174 G HA3 0.585 4.549 3.960 0.006 0.000 0.295 174 G C -1.529 173.409 174.900 0.063 0.000 1.421 174 G CA -0.829 44.321 45.100 0.084 0.000 0.902 174 G HN 0.358 nan 8.290 nan 0.000 0.501 175 L N 1.844 123.104 121.223 0.062 0.000 2.386 175 L HA 0.699 5.043 4.340 0.006 0.000 0.271 175 L C -0.181 176.707 176.870 0.031 0.000 0.993 175 L CA -0.849 54.019 54.840 0.047 0.000 0.819 175 L CB 2.416 44.513 42.059 0.063 0.000 1.294 175 L HN 0.474 nan 8.230 nan 0.000 0.414 176 M N 1.998 121.611 119.600 0.023 0.000 2.530 176 M HA 0.548 5.032 4.480 0.006 0.000 0.307 176 M C -1.556 174.762 176.300 0.031 0.000 1.161 176 M CA -0.110 55.202 55.300 0.020 0.000 0.903 176 M CB 2.439 35.045 32.600 0.009 0.000 1.711 176 M HN 0.518 nan 8.290 nan 0.000 0.451 177 T N 2.206 116.789 114.554 0.049 0.000 2.879 177 T HA 0.392 4.746 4.350 0.006 0.000 0.290 177 T C -0.979 173.781 174.700 0.100 0.000 0.993 177 T CA -0.331 61.826 62.100 0.094 0.000 0.975 177 T CB 1.543 70.516 68.868 0.174 0.000 0.981 177 T HN 0.710 nan 8.240 nan 0.000 0.439 178 T N 2.829 117.457 114.554 0.124 0.000 2.792 178 T HA 0.538 4.891 4.350 0.006 0.000 0.280 178 T C -0.491 174.329 174.700 0.199 0.000 0.990 178 T CA -0.483 61.711 62.100 0.156 0.000 0.960 178 T CB 0.521 69.525 68.868 0.228 0.000 0.939 178 T HN 0.314 nan 8.240 nan 0.000 0.439 179 V N 7.414 127.410 119.914 0.137 0.000 2.368 179 V HA 0.314 4.437 4.120 0.006 0.000 0.266 179 V C 0.382 176.539 176.094 0.104 0.000 1.045 179 V CA -0.661 61.727 62.300 0.147 0.000 0.899 179 V CB 0.287 32.140 31.823 0.050 0.000 1.006 179 V HN 0.811 nan 8.190 nan 0.000 0.470 180 H N 3.418 122.530 119.070 0.069 0.000 2.472 180 H HA 0.666 5.225 4.556 0.006 0.000 0.338 180 H C 0.141 175.481 175.328 0.020 0.000 1.133 180 H CA -0.177 55.884 56.048 0.022 0.000 1.216 180 H CB 2.085 31.870 29.762 0.038 0.000 1.497 180 H HN 0.718 nan 8.280 nan 0.000 0.500 181 A N 3.265 126.062 122.820 -0.040 0.000 2.346 181 A HA 0.229 4.552 4.320 0.006 0.000 0.252 181 A C 0.377 178.077 177.584 0.193 0.000 1.089 181 A CA -0.326 51.743 52.037 0.053 0.000 0.797 181 A CB 0.102 19.077 19.000 -0.043 0.000 1.047 181 A HN 0.776 nan 8.150 nan 0.000 0.494 182 S N -0.187 115.581 115.700 0.113 0.000 2.559 182 S HA 0.337 4.810 4.470 0.006 0.000 0.282 182 S C 0.377 175.039 174.600 0.104 0.000 1.336 182 S CA 0.294 58.552 58.200 0.097 0.000 1.037 182 S CB 0.347 63.582 63.200 0.059 0.000 0.853 182 S HN 0.794 nan 8.310 nan 0.000 0.523 183 T N 0.753 115.349 114.554 0.070 0.000 2.896 183 T HA 0.531 4.885 4.350 0.006 0.000 0.297 183 T C 1.149 175.865 174.700 0.026 0.000 1.108 183 T CA -0.085 62.045 62.100 0.051 0.000 1.004 183 T CB 1.508 70.387 68.868 0.017 0.000 1.159 183 T HN 0.583 nan 8.240 nan 0.000 0.499 184 A N 2.028 124.861 122.820 0.022 0.000 2.032 184 A HA -0.159 4.164 4.320 0.006 0.000 0.221 184 A C 1.679 179.261 177.584 -0.004 0.000 1.165 184 A CA 2.425 54.468 52.037 0.011 0.000 0.645 184 A CB -0.891 18.115 19.000 0.011 0.000 0.807 184 A HN 0.909 nan 8.150 nan 0.000 0.453 185 N N -0.481 118.214 118.700 -0.010 0.000 2.521 185 N HA -0.003 4.740 4.740 0.006 0.000 0.188 185 N C 0.558 176.064 175.510 -0.008 0.000 1.146 185 N CA 0.311 53.351 53.050 -0.016 0.000 0.893 185 N CB -0.209 38.263 38.487 -0.025 0.000 0.975 185 N HN 0.671 nan 8.380 nan 0.000 0.451 186 Q N -0.090 119.710 119.800 0.001 0.000 2.199 186 Q HA 0.477 4.821 4.340 0.006 0.000 0.232 186 Q C -0.530 175.475 176.000 0.007 0.000 0.969 186 Q CA -0.750 55.058 55.803 0.009 0.000 0.925 186 Q CB 1.640 30.389 28.738 0.018 0.000 1.198 186 Q HN 0.186 nan 8.270 nan 0.000 0.494 187 L N 0.308 121.537 121.223 0.010 0.000 2.334 187 L HA 0.307 4.650 4.340 0.006 0.000 0.273 187 L C 0.926 177.801 176.870 0.008 0.000 1.013 187 L CA -0.570 54.273 54.840 0.005 0.000 0.816 187 L CB 1.574 43.634 42.059 0.001 0.000 1.278 187 L HN 0.497 nan 8.230 nan 0.000 0.431 188 V N 1.772 121.689 119.914 0.006 0.000 2.453 188 V HA -0.077 4.046 4.120 0.006 0.000 0.247 188 V C 0.546 176.643 176.094 0.005 0.000 1.048 188 V CA 1.088 63.392 62.300 0.007 0.000 1.049 188 V CB 0.261 32.088 31.823 0.006 0.000 0.672 188 V HN 0.629 nan 8.190 nan 0.000 0.457 189 V N -3.386 116.529 119.914 0.001 0.000 3.102 189 V HA 0.579 4.702 4.120 0.006 0.000 0.312 189 V C -0.979 175.112 176.094 -0.005 0.000 1.135 189 V CA -1.252 61.047 62.300 -0.002 0.000 1.022 189 V CB 1.844 33.664 31.823 -0.005 0.000 1.056 189 V HN 0.096 nan 8.190 nan 0.000 0.436 190 D N 2.112 122.507 120.400 -0.007 0.000 2.451 190 D HA 0.497 5.141 4.640 0.006 0.000 0.254 190 D C 0.365 176.649 176.300 -0.027 0.000 1.204 190 D CA 1.627 55.619 54.000 -0.013 0.000 0.896 190 D CB 0.997 41.788 40.800 -0.015 0.000 1.136 190 D HN 1.164 nan 8.370 nan 0.000 0.499 191 G N 2.162 110.943 108.800 -0.032 0.000 2.663 191 G HA2 0.545 4.509 3.960 0.006 0.000 0.299 191 G HA3 0.545 4.509 3.960 0.006 0.000 0.299 191 G C -3.005 171.857 174.900 -0.063 0.000 1.372 191 G CA -0.937 44.135 45.100 -0.047 0.000 0.781 191 G HN 0.221 nan 8.290 nan 0.000 0.491 192 P HA 0.297 nan 4.420 nan 0.000 0.293 192 P C 0.224 177.503 177.300 -0.035 0.000 1.313 192 P CA -0.131 62.914 63.100 -0.091 0.000 0.787 192 P CB 1.406 33.043 31.700 -0.104 0.000 0.910 193 S N 3.239 118.941 115.700 0.003 0.000 2.593 193 S HA 0.204 4.678 4.470 0.006 0.000 0.269 193 S C 0.335 174.958 174.600 0.038 0.000 1.334 193 S CA -0.731 57.490 58.200 0.037 0.000 1.015 193 S CB 0.573 63.825 63.200 0.086 0.000 0.912 193 S HN 0.301 nan 8.310 nan 0.000 0.541 194 K N 0.714 121.129 120.400 0.024 0.000 2.489 194 K HA 0.313 4.637 4.320 0.006 0.000 0.278 194 K C 1.350 177.973 176.600 0.039 0.000 1.000 194 K CA 0.829 57.126 56.287 0.017 0.000 1.012 194 K CB -0.132 32.366 32.500 -0.004 0.000 0.903 194 K HN 1.057 nan 8.250 nan 0.000 0.485 195 G N 2.206 111.029 108.800 0.037 0.000 2.166 195 G HA2 -0.318 3.645 3.960 0.006 0.000 0.260 195 G HA3 -0.318 3.645 3.960 0.006 0.000 0.260 195 G C 0.736 175.694 174.900 0.097 0.000 0.986 195 G CA 0.681 45.811 45.100 0.051 0.000 0.683 195 G HN 1.168 nan 8.290 nan 0.000 0.527 196 G N -1.161 107.719 108.800 0.134 0.000 2.225 196 G HA2 -0.274 3.690 3.960 0.006 0.000 0.267 196 G HA3 -0.274 3.690 3.960 0.006 0.000 0.267 196 G C 0.164 175.281 174.900 0.362 0.000 1.024 196 G CA 1.309 46.579 45.100 0.284 0.000 0.784 196 G HN 1.067 nan 8.290 nan 0.000 0.507 197 K N 0.083 120.605 120.400 0.203 0.000 2.244 197 K HA 0.496 4.819 4.320 0.006 0.000 0.260 197 K C 0.087 176.741 176.600 0.091 0.000 0.951 197 K CA -0.408 55.931 56.287 0.087 0.000 0.826 197 K CB 1.464 33.982 32.500 0.030 0.000 1.108 197 K HN 0.171 nan 8.250 nan 0.000 0.433 198 D N 2.473 122.866 120.400 -0.012 0.000 2.990 198 D HA -0.149 4.494 4.640 0.006 0.000 0.245 198 D C 0.015 176.414 176.300 0.166 0.000 1.120 198 D CA 0.233 54.237 54.000 0.007 0.000 0.838 198 D CB -0.440 40.360 40.800 -0.001 0.000 1.000 198 D HN 0.596 nan 8.370 nan 0.000 0.420 199 W N 1.324 122.614 121.300 -0.017 0.000 2.325 199 W HA -0.113 4.550 4.660 0.006 0.000 0.299 199 W C 2.435 178.948 176.519 -0.010 0.000 1.215 199 W CA 1.283 58.620 57.345 -0.012 0.000 1.244 199 W CB -0.974 28.481 29.460 -0.008 0.000 1.140 199 W HN 0.399 nan 8.180 nan 0.000 0.523 200 R N 0.122 120.752 120.500 0.217 0.000 2.117 200 R HA -0.128 4.216 4.340 0.006 0.000 0.243 200 R C 2.287 178.638 176.300 0.086 0.000 1.143 200 R CA 1.843 58.018 56.100 0.124 0.000 0.968 200 R CB -0.881 29.464 30.300 0.074 0.000 0.863 200 R HN 0.070 nan 8.270 nan 0.000 0.444 201 A N 0.136 123.001 122.820 0.074 0.000 2.216 201 A HA 0.004 4.328 4.320 0.006 0.000 0.214 201 A C 1.923 179.534 177.584 0.045 0.000 1.160 201 A CA 1.286 53.350 52.037 0.046 0.000 0.725 201 A CB -0.339 18.677 19.000 0.027 0.000 0.784 201 A HN 0.456 nan 8.150 nan 0.000 0.472 202 G N -1.091 107.744 108.800 0.058 0.000 3.042 202 G HA2 0.147 4.111 3.960 0.006 0.000 0.212 202 G HA3 0.147 4.111 3.960 0.006 0.000 0.212 202 G C 0.668 175.581 174.900 0.021 0.000 1.166 202 G CA -0.449 44.670 45.100 0.031 0.000 0.767 202 G HN 0.234 nan 8.290 nan 0.000 0.546 203 R N 0.055 120.577 120.500 0.035 0.000 2.490 203 R HA 0.173 4.517 4.340 0.006 0.000 0.278 203 R C 0.191 176.506 176.300 0.025 0.000 1.069 203 R CA -0.983 55.135 56.100 0.029 0.000 1.080 203 R CB 0.502 30.828 30.300 0.044 0.000 1.030 203 R HN 0.066 nan 8.270 nan 0.000 0.491 204 C N 2.479 121.791 119.300 0.019 0.000 2.106 204 C HA -0.032 4.431 4.460 0.006 0.000 0.402 204 C C 1.883 176.888 174.990 0.025 0.000 1.548 204 C CA 0.319 59.347 59.018 0.017 0.000 1.432 204 C CB -1.377 26.372 27.740 0.013 0.000 2.584 204 C HN 0.806 nan 8.230 nan 0.000 0.604 205 A N 5.327 128.161 122.820 0.024 0.000 2.067 205 A HA 0.039 4.363 4.320 0.006 0.000 0.217 205 A C 1.975 179.576 177.584 0.029 0.000 1.156 205 A CA 1.128 53.183 52.037 0.030 0.000 0.683 205 A CB -0.291 18.727 19.000 0.029 0.000 0.808 205 A HN 0.941 nan 8.150 nan 0.000 0.455 206 L N 0.108 121.344 121.223 0.021 0.000 2.141 206 L HA -0.109 4.235 4.340 0.006 0.000 0.209 206 L C 2.027 178.908 176.870 0.018 0.000 1.094 206 L CA 1.544 56.395 54.840 0.018 0.000 0.763 206 L CB -0.191 41.875 42.059 0.012 0.000 0.908 206 L HN 0.538 nan 8.230 nan 0.000 0.437 207 S N -3.319 112.393 115.700 0.020 0.000 2.819 207 S HA 0.265 4.739 4.470 0.006 0.000 0.249 207 S C 0.266 174.881 174.600 0.024 0.000 1.030 207 S CA -0.742 57.469 58.200 0.019 0.000 1.052 207 S CB 0.100 63.308 63.200 0.014 0.000 1.017 207 S HN 0.178 nan 8.310 nan 0.000 0.576 208 N N 1.337 120.057 118.700 0.033 0.000 2.335 208 N HA 0.527 5.271 4.740 0.006 0.000 0.304 208 N C -1.336 174.209 175.510 0.058 0.000 1.135 208 N CA -0.482 52.594 53.050 0.043 0.000 0.817 208 N CB 1.769 40.286 38.487 0.049 0.000 1.294 208 N HN 0.215 nan 8.380 nan 0.000 0.497 209 I N 2.298 122.907 120.570 0.065 0.000 2.304 209 I HA 0.341 4.515 4.170 0.006 0.000 0.291 209 I C -0.098 176.107 176.117 0.147 0.000 1.018 209 I CA -0.335 61.022 61.300 0.094 0.000 1.260 209 I CB 0.690 38.717 38.000 0.044 0.000 1.390 209 I HN 0.240 nan 8.210 nan 0.000 0.475 210 I N 8.783 129.456 120.570 0.172 0.000 2.354 210 I HA 0.320 4.494 4.170 0.006 0.000 0.286 210 I C -2.381 173.820 176.117 0.139 0.000 1.007 210 I CA -2.099 59.287 61.300 0.144 0.000 1.167 210 I CB 1.425 39.478 38.000 0.087 0.000 1.320 210 I HN 0.201 nan 8.210 nan 0.000 0.458 211 P HA 0.171 nan 4.420 nan 0.000 0.267 211 P C -0.738 176.479 177.300 -0.138 0.000 1.205 211 P CA 0.110 63.142 63.100 -0.114 0.000 0.765 211 P CB 0.878 32.550 31.700 -0.046 0.000 0.828 212 A N 2.563 125.244 122.820 -0.231 0.000 2.556 212 A HA 0.698 5.022 4.320 0.006 0.000 0.294 212 A C -0.226 177.247 177.584 -0.185 0.000 1.091 212 A CA -0.445 51.498 52.037 -0.156 0.000 0.704 212 A CB 1.189 20.122 19.000 -0.111 0.000 1.300 212 A HN 0.467 nan 8.150 nan 0.000 0.406 213 S N -0.070 115.549 115.700 -0.135 0.000 2.693 213 S HA 0.860 5.334 4.470 0.006 0.000 0.276 213 S C -0.080 174.459 174.600 -0.100 0.000 1.192 213 S CA -0.034 58.094 58.200 -0.120 0.000 0.994 213 S CB 1.662 64.803 63.200 -0.098 0.000 1.012 213 S HN 1.737 nan 8.310 nan 0.000 0.550 214 T N -0.759 113.746 114.554 -0.081 0.000 3.159 214 T HA 0.538 4.892 4.350 0.006 0.000 0.343 214 T C 0.424 175.097 174.700 -0.046 0.000 1.364 214 T CA -0.114 61.949 62.100 -0.063 0.000 1.102 214 T CB 0.912 69.747 68.868 -0.054 0.000 1.263 214 T HN 0.988 nan 8.240 nan 0.000 0.477 215 G N 1.508 110.286 108.800 -0.037 0.000 3.189 215 G HA2 0.426 4.390 3.960 0.006 0.000 0.225 215 G HA3 0.426 4.390 3.960 0.006 0.000 0.225 215 G C 1.527 176.414 174.900 -0.021 0.000 1.159 215 G CA 0.654 45.737 45.100 -0.028 0.000 0.763 215 G HN 1.009 nan 8.290 nan 0.000 0.549 216 A N 1.378 124.186 122.820 -0.020 0.000 1.903 216 A HA 0.063 4.386 4.320 0.006 0.000 0.219 216 A C 2.754 180.327 177.584 -0.018 0.000 1.191 216 A CA 2.420 54.448 52.037 -0.016 0.000 0.638 216 A CB -0.687 18.306 19.000 -0.012 0.000 0.823 216 A HN 0.751 nan 8.150 nan 0.000 0.451 217 A N -0.834 121.975 122.820 -0.017 0.000 1.930 217 A HA -0.112 4.211 4.320 0.006 0.000 0.217 217 A C 2.128 179.705 177.584 -0.012 0.000 1.175 217 A CA 1.742 53.771 52.037 -0.014 0.000 0.627 217 A CB -0.363 18.632 19.000 -0.009 0.000 0.815 217 A HN 0.545 nan 8.150 nan 0.000 0.443 218 K N -0.393 119.999 120.400 -0.013 0.000 2.155 218 K HA 0.037 4.360 4.320 0.006 0.000 0.203 218 K C 2.234 178.826 176.600 -0.014 0.000 1.052 218 K CA 0.851 57.131 56.287 -0.012 0.000 0.948 218 K CB -0.253 32.239 32.500 -0.014 0.000 0.728 218 K HN 0.427 nan 8.250 nan 0.000 0.448 219 A N 1.060 123.871 122.820 -0.015 0.000 1.978 219 A HA -0.135 4.189 4.320 0.006 0.000 0.220 219 A C 2.263 179.836 177.584 -0.018 0.000 1.170 219 A CA 1.344 53.372 52.037 -0.015 0.000 0.636 219 A CB -0.647 18.347 19.000 -0.009 0.000 0.810 219 A HN 0.071 nan 8.150 nan 0.000 0.448 220 V N -0.039 119.865 119.914 -0.017 0.000 2.380 220 V HA -0.245 3.879 4.120 0.006 0.000 0.251 220 V C 2.752 178.835 176.094 -0.017 0.000 1.063 220 V CA 1.993 64.282 62.300 -0.017 0.000 1.055 220 V CB -1.435 30.379 31.823 -0.016 0.000 0.657 220 V HN 0.629 nan 8.190 nan 0.000 0.455 221 G N -0.406 108.385 108.800 -0.015 0.000 2.470 221 G HA2 -0.246 3.718 3.960 0.006 0.000 0.220 221 G HA3 -0.246 3.718 3.960 0.006 0.000 0.220 221 G C 1.759 176.645 174.900 -0.022 0.000 1.121 221 G CA 1.265 46.356 45.100 -0.015 0.000 0.766 221 G HN 0.598 nan 8.290 nan 0.000 0.553 222 K N 0.075 120.458 120.400 -0.029 0.000 2.167 222 K HA 0.372 4.695 4.320 0.006 0.000 0.203 222 K C 2.359 178.922 176.600 -0.061 0.000 1.052 222 K CA 1.151 57.412 56.287 -0.043 0.000 0.956 222 K CB -0.521 31.952 32.500 -0.045 0.000 0.735 222 K HN 0.235 nan 8.250 nan 0.000 0.451 223 V N 0.156 120.038 119.914 -0.053 0.000 3.052 223 V HA 0.236 4.360 4.120 0.006 0.000 0.254 223 V C 0.676 176.751 176.094 -0.032 0.000 1.100 223 V CA 0.644 62.909 62.300 -0.057 0.000 1.112 223 V CB 0.028 31.828 31.823 -0.039 0.000 0.738 223 V HN 0.436 nan 8.190 nan 0.000 0.469 224 L N 0.514 121.723 121.223 -0.023 0.000 2.470 224 L HA 0.306 4.650 4.340 0.006 0.000 0.253 224 L C -1.865 174.997 176.870 -0.014 0.000 1.163 224 L CA -1.282 53.549 54.840 -0.014 0.000 0.932 224 L CB 1.667 43.721 42.059 -0.009 0.000 1.213 224 L HN 0.070 nan 8.230 nan 0.000 0.485 225 P HA -0.272 nan 4.420 nan 0.000 0.218 225 P C 1.624 178.919 177.300 -0.008 0.000 1.152 225 P CA 2.088 65.180 63.100 -0.013 0.000 0.857 225 P CB 0.363 32.055 31.700 -0.013 0.000 0.787 226 E N -0.400 119.797 120.200 -0.006 0.000 2.333 226 E HA -0.161 4.192 4.350 0.006 0.000 0.200 226 E C 1.723 178.323 176.600 0.001 0.000 1.010 226 E CA 1.187 57.586 56.400 -0.002 0.000 0.841 226 E CB -1.469 28.229 29.700 -0.003 0.000 0.757 226 E HN 0.276 nan 8.360 nan 0.000 0.508 227 L N -0.518 120.704 121.223 -0.001 0.000 2.693 227 L HA 0.210 4.554 4.340 0.006 0.000 0.235 227 L C 1.538 178.409 176.870 0.001 0.000 1.127 227 L CA 0.141 54.983 54.840 0.002 0.000 0.914 227 L CB -0.606 41.454 42.059 0.001 0.000 1.193 227 L HN 0.411 nan 8.230 nan 0.000 0.502 228 N N 0.617 119.315 118.700 -0.003 0.000 2.411 228 N HA 0.308 5.052 4.740 0.006 0.000 0.261 228 N C 1.441 176.951 175.510 -0.000 0.000 1.248 228 N CA 0.680 53.727 53.050 -0.005 0.000 0.885 228 N CB 0.065 38.547 38.487 -0.007 0.000 1.062 228 N HN 0.426 nan 8.380 nan 0.000 0.471 229 G N 0.022 108.822 108.800 -0.000 0.000 2.184 229 G HA2 -0.260 3.704 3.960 0.006 0.000 0.264 229 G HA3 -0.260 3.704 3.960 0.006 0.000 0.264 229 G C 0.834 175.739 174.900 0.008 0.000 0.975 229 G CA 0.832 45.934 45.100 0.003 0.000 0.642 229 G HN 0.783 nan 8.290 nan 0.000 0.536 230 K N -0.703 119.703 120.400 0.011 0.000 2.358 230 K HA 0.508 4.832 4.320 0.006 0.000 0.200 230 K C 0.448 177.062 176.600 0.024 0.000 1.030 230 K CA 0.239 56.538 56.287 0.020 0.000 1.097 230 K CB 0.638 33.152 32.500 0.022 0.000 0.862 230 K HN 0.405 nan 8.250 nan 0.000 0.534 231 L N -0.547 120.685 121.223 0.015 0.000 2.466 231 L HA 0.460 4.804 4.340 0.006 0.000 0.258 231 L C -0.538 176.336 176.870 0.007 0.000 0.973 231 L CA -0.758 54.091 54.840 0.015 0.000 0.826 231 L CB 2.471 44.536 42.059 0.010 0.000 1.372 231 L HN -0.217 nan 8.230 nan 0.000 0.409 232 T N 0.078 114.637 114.554 0.008 0.000 2.749 232 T HA 0.821 5.174 4.350 0.006 0.000 0.310 232 T C -1.181 173.519 174.700 -0.001 0.000 1.496 232 T CA 0.133 62.232 62.100 -0.001 0.000 1.006 232 T CB 2.090 70.956 68.868 -0.003 0.000 1.457 232 T HN 1.018 nan 8.240 nan 0.000 0.497 233 G N 0.061 108.853 108.800 -0.013 0.000 2.488 233 G HA2 0.657 4.621 3.960 0.006 0.000 0.301 233 G HA3 0.657 4.621 3.960 0.006 0.000 0.301 233 G C -1.183 173.689 174.900 -0.047 0.000 1.339 233 G CA 0.137 45.227 45.100 -0.016 0.000 0.803 233 G HN 1.519 nan 8.290 nan 0.000 0.482 234 V N -3.253 116.621 119.914 -0.068 0.000 3.158 234 V HA 1.035 5.159 4.120 0.006 0.000 0.311 234 V C 0.075 176.059 176.094 -0.183 0.000 1.181 234 V CA -0.404 61.802 62.300 -0.157 0.000 1.054 234 V CB 1.282 32.961 31.823 -0.239 0.000 1.085 234 V HN 2.307 nan 8.190 nan 0.000 0.446 235 A N 0.477 123.114 122.820 -0.305 0.000 2.479 235 A HA 0.957 5.281 4.320 0.006 0.000 0.296 235 A C -1.501 175.804 177.584 -0.465 0.000 1.121 235 A CA -0.607 51.298 52.037 -0.219 0.000 0.743 235 A CB 1.710 20.652 19.000 -0.096 0.000 1.323 235 A HN 0.981 nan 8.150 nan 0.000 0.415 236 F N 0.870 120.847 119.950 0.045 0.000 2.659 236 F HA 0.398 4.929 4.527 0.006 0.000 0.342 236 F C 0.479 176.315 175.800 0.060 0.000 1.168 236 F CA -0.331 57.692 58.000 0.038 0.000 1.003 236 F CB 1.986 41.003 39.000 0.027 0.000 1.267 236 F HN 0.549 nan 8.300 nan 0.000 0.463 237 R N 2.677 123.293 120.500 0.193 0.000 2.389 237 R HA 0.636 4.980 4.340 0.006 0.000 0.295 237 R C -0.598 175.792 176.300 0.150 0.000 1.075 237 R CA -0.530 55.662 56.100 0.154 0.000 1.005 237 R CB 1.085 31.438 30.300 0.089 0.000 0.987 237 R HN 0.449 nan 8.270 nan 0.000 0.452 238 V N 0.215 120.206 119.914 0.128 0.000 3.102 238 V HA 0.514 4.637 4.120 0.006 0.000 0.312 238 V C -2.614 173.524 176.094 0.072 0.000 1.135 238 V CA -2.967 59.388 62.300 0.092 0.000 1.022 238 V CB 2.155 34.026 31.823 0.080 0.000 1.056 238 V HN 0.568 nan 8.190 nan 0.000 0.436 239 P HA 0.450 nan 4.420 nan 0.000 0.244 239 P C -0.946 176.374 177.300 0.033 0.000 1.769 239 P CA 0.256 63.380 63.100 0.040 0.000 1.102 239 P CB -0.377 31.340 31.700 0.030 0.000 1.937 240 I N 1.086 121.677 120.570 0.036 0.000 2.533 240 I HA 0.235 4.409 4.170 0.006 0.000 0.290 240 I C 1.649 177.774 176.117 0.015 0.000 1.056 240 I CA -0.547 60.767 61.300 0.023 0.000 1.057 240 I CB 1.682 39.701 38.000 0.031 0.000 1.240 240 I HN 0.235 nan 8.210 nan 0.000 0.423 241 G N 4.313 113.110 108.800 -0.004 0.000 2.514 241 G HA2 -0.133 3.831 3.960 0.006 0.000 0.217 241 G HA3 -0.133 3.831 3.960 0.006 0.000 0.217 241 G C 0.694 175.590 174.900 -0.007 0.000 1.198 241 G CA 1.355 46.446 45.100 -0.015 0.000 0.780 241 G HN 0.564 nan 8.290 nan 0.000 0.565 242 T N -2.670 111.874 114.554 -0.018 0.000 2.802 242 T HA 0.460 4.814 4.350 0.006 0.000 0.311 242 T C -1.680 173.008 174.700 -0.020 0.000 1.405 242 T CA 0.333 62.430 62.100 -0.006 0.000 1.016 242 T CB 1.499 70.393 68.868 0.043 0.000 1.352 242 T HN 1.015 nan 8.240 nan 0.000 0.498 243 V N 2.100 121.969 119.914 -0.074 0.000 3.183 243 V HA -0.005 4.118 4.120 0.006 0.000 0.459 243 V C -0.179 175.795 176.094 -0.199 0.000 0.682 243 V CA -0.063 62.185 62.300 -0.086 0.000 1.997 243 V CB -1.250 30.620 31.823 0.079 0.000 2.466 243 V HN 1.076 nan 8.190 nan 0.000 0.495 244 S N 2.842 118.201 115.700 -0.569 0.000 2.689 244 S HA 0.898 5.372 4.470 0.006 0.000 0.306 244 S C -0.468 173.898 174.600 -0.389 0.000 1.104 244 S CA -0.391 57.424 58.200 -0.641 0.000 0.973 244 S CB 2.564 65.018 63.200 -1.243 0.000 1.121 244 S HN 1.517 nan 8.310 nan 0.000 0.523 245 V N 1.904 121.690 119.914 -0.213 0.000 2.577 245 V HA 0.586 4.709 4.120 0.006 0.000 0.303 245 V C -1.023 175.030 176.094 -0.068 0.000 1.042 245 V CA -0.488 61.621 62.300 -0.319 0.000 0.872 245 V CB 1.645 32.837 31.823 -1.053 0.000 0.998 245 V HN 0.671 nan 8.190 nan 0.000 0.423 246 V N 5.514 125.433 119.914 0.007 0.000 2.546 246 V HA 0.456 4.580 4.120 0.006 0.000 0.284 246 V C -0.318 175.725 176.094 -0.085 0.000 1.050 246 V CA -0.134 62.164 62.300 -0.002 0.000 0.981 246 V CB 1.761 33.557 31.823 -0.044 0.000 0.990 246 V HN 0.995 nan 8.190 nan 0.000 0.474 247 D N 4.414 124.787 120.400 -0.044 0.000 2.408 247 D HA 0.299 4.943 4.640 0.006 0.000 0.261 247 D C -0.988 175.305 176.300 -0.012 0.000 1.190 247 D CA -0.428 53.544 54.000 -0.047 0.000 0.910 247 D CB 1.207 41.976 40.800 -0.052 0.000 1.097 247 D HN 0.314 nan 8.370 nan 0.000 0.522 248 L N 4.235 125.457 121.223 -0.000 0.000 2.265 248 L HA 0.523 4.867 4.340 0.006 0.000 0.288 248 L C -1.235 175.632 176.870 -0.004 0.000 1.058 248 L CA -0.501 54.343 54.840 0.007 0.000 0.809 248 L CB 1.475 43.543 42.059 0.014 0.000 1.179 248 L HN 0.179 nan 8.230 nan 0.000 0.429 249 V N 5.481 125.379 119.914 -0.027 0.000 2.347 249 V HA 0.471 4.594 4.120 0.006 0.000 0.280 249 V C -0.037 176.033 176.094 -0.040 0.000 1.021 249 V CA -0.386 61.849 62.300 -0.110 0.000 0.847 249 V CB 0.830 32.558 31.823 -0.157 0.000 0.990 249 V HN 1.038 nan 8.190 nan 0.000 0.444 250 C N 3.805 123.098 119.300 -0.013 0.000 2.889 250 C HA 0.913 5.376 4.460 0.006 0.000 0.307 250 C C -0.477 174.687 174.990 0.289 0.000 1.251 250 C CA -1.299 57.795 59.018 0.126 0.000 1.593 250 C CB 1.736 29.528 27.740 0.087 0.000 2.104 250 C HN 0.922 nan 8.230 nan 0.000 0.476 251 R N 1.445 122.138 120.500 0.321 0.000 2.437 251 R HA 0.797 5.140 4.340 0.006 0.000 0.310 251 R C -1.156 175.284 176.300 0.232 0.000 0.955 251 R CA -0.480 55.835 56.100 0.359 0.000 0.851 251 R CB 0.747 31.215 30.300 0.281 0.000 1.161 251 R HN 0.892 nan 8.270 nan 0.000 0.446 252 L N 3.717 125.091 121.223 0.252 0.000 2.344 252 L HA 0.346 4.689 4.340 0.006 0.000 0.272 252 L C 1.243 178.212 176.870 0.166 0.000 1.035 252 L CA -0.808 54.142 54.840 0.183 0.000 0.807 252 L CB 1.825 43.979 42.059 0.158 0.000 1.237 252 L HN 0.727 nan 8.230 nan 0.000 0.442 253 Q N 1.200 121.083 119.800 0.139 0.000 1.994 253 Q HA -0.057 4.286 4.340 0.006 0.000 0.198 253 Q C 0.672 176.747 176.000 0.126 0.000 0.976 253 Q CA 1.450 57.318 55.803 0.109 0.000 0.828 253 Q CB 0.018 28.804 28.738 0.080 0.000 0.894 253 Q HN 0.655 nan 8.270 nan 0.000 0.432 254 K N 2.396 122.891 120.400 0.159 0.000 2.258 254 K HA 0.323 4.647 4.320 0.006 0.000 0.284 254 K C -2.704 174.042 176.600 0.244 0.000 1.051 254 K CA -1.732 54.661 56.287 0.176 0.000 0.923 254 K CB -0.043 32.551 32.500 0.155 0.000 1.046 254 K HN -0.051 nan 8.250 nan 0.000 0.474 255 P HA 0.440 nan 4.420 nan 0.000 0.269 255 P C -0.630 176.820 177.300 0.249 0.000 1.217 255 P CA 0.076 63.303 63.100 0.211 0.000 0.783 255 P CB 1.182 32.971 31.700 0.148 0.000 0.898 256 A N 0.706 123.683 122.820 0.262 0.000 2.586 256 A HA 0.496 4.820 4.320 0.006 0.000 0.291 256 A C -1.444 176.317 177.584 0.294 0.000 1.062 256 A CA -0.757 51.412 52.037 0.219 0.000 0.666 256 A CB 1.021 19.992 19.000 -0.047 0.000 1.281 256 A HN 0.386 nan 8.150 nan 0.000 0.421 257 K N 0.069 120.596 120.400 0.212 0.000 2.110 257 K HA 0.340 4.663 4.320 0.006 0.000 0.263 257 K C 0.289 177.065 176.600 0.293 0.000 0.975 257 K CA -0.577 55.856 56.287 0.243 0.000 0.895 257 K CB 1.137 33.739 32.500 0.171 0.000 1.060 257 K HN 0.691 nan 8.250 nan 0.000 0.448 258 Y N 2.435 122.901 120.300 0.276 0.000 2.139 258 Y HA -0.379 4.174 4.550 0.005 0.000 0.282 258 Y C 2.505 178.497 175.900 0.153 0.000 1.179 258 Y CA 2.837 61.106 58.100 0.280 0.000 1.161 258 Y CB -0.332 38.267 38.460 0.232 0.000 0.970 258 Y HN 0.927 nan 8.280 nan 0.000 0.511 259 E N 0.426 120.755 120.200 0.216 0.000 2.097 259 E HA -0.277 4.076 4.350 0.006 0.000 0.196 259 E C 1.860 178.484 176.600 0.040 0.000 1.000 259 E CA 1.849 58.328 56.400 0.131 0.000 0.804 259 E CB -0.872 28.919 29.700 0.151 0.000 0.740 259 E HN 0.807 nan 8.360 nan 0.000 0.454 260 E N -0.165 120.061 120.200 0.044 0.000 2.072 260 E HA -0.079 4.275 4.350 0.006 0.000 0.191 260 E C 2.342 178.947 176.600 0.008 0.000 0.985 260 E CA 1.161 57.599 56.400 0.064 0.000 0.801 260 E CB -0.082 29.707 29.700 0.148 0.000 0.750 260 E HN 0.397 nan 8.360 nan 0.000 0.452 261 V N 1.466 121.226 119.914 -0.257 0.000 2.358 261 V HA -0.261 3.863 4.120 0.006 0.000 0.246 261 V C 2.339 178.220 176.094 -0.356 0.000 1.047 261 V CA 1.804 63.810 62.300 -0.489 0.000 1.035 261 V CB -0.707 30.569 31.823 -0.912 0.000 0.658 261 V HN 0.314 nan 8.190 nan 0.000 0.452 262 A N -0.085 122.542 122.820 -0.320 0.000 1.877 262 A HA -0.212 4.111 4.320 0.006 0.000 0.216 262 A C 2.173 179.703 177.584 -0.090 0.000 1.186 262 A CA 2.123 54.091 52.037 -0.115 0.000 0.620 262 A CB -0.632 18.430 19.000 0.104 0.000 0.822 262 A HN 0.439 nan 8.150 nan 0.000 0.443 263 L N -0.044 121.133 121.223 -0.077 0.000 2.042 263 L HA -0.167 4.177 4.340 0.006 0.000 0.210 263 L C 2.277 179.065 176.870 -0.137 0.000 1.076 263 L CA 2.798 57.574 54.840 -0.107 0.000 0.749 263 L CB -0.724 41.315 42.059 -0.033 0.000 0.893 263 L HN 0.519 nan 8.230 nan 0.000 0.432 264 E N -0.081 120.075 120.200 -0.073 0.000 2.058 264 E HA -0.228 4.126 4.350 0.006 0.000 0.194 264 E C 2.121 178.643 176.600 -0.130 0.000 0.997 264 E CA 2.057 58.422 56.400 -0.059 0.000 0.801 264 E CB -0.401 29.352 29.700 0.088 0.000 0.746 264 E HN 0.608 nan 8.360 nan 0.000 0.450 265 I N 0.476 120.924 120.570 -0.203 0.000 2.163 265 I HA -0.293 3.880 4.170 0.006 0.000 0.243 265 I C 2.608 178.616 176.117 -0.183 0.000 1.085 265 I CA 1.491 62.655 61.300 -0.227 0.000 1.347 265 I CB -0.388 37.336 38.000 -0.460 0.000 1.044 265 I HN 0.153 nan 8.210 nan 0.000 0.408 266 K N 1.609 121.785 120.400 -0.374 0.000 2.032 266 K HA -0.282 4.042 4.320 0.006 0.000 0.209 266 K C 2.249 178.689 176.600 -0.267 0.000 1.048 266 K CA 1.842 57.767 56.287 -0.602 0.000 0.927 266 K CB -0.122 31.735 32.500 -1.071 0.000 0.712 266 K HN 0.125 nan 8.250 nan 0.000 0.441 267 K N 0.047 120.325 120.400 -0.204 0.000 2.074 267 K HA -0.190 4.134 4.320 0.006 0.000 0.209 267 K C 1.940 178.492 176.600 -0.080 0.000 1.048 267 K CA 1.526 57.741 56.287 -0.120 0.000 0.926 267 K CB -0.237 32.202 32.500 -0.101 0.000 0.713 267 K HN 0.264 nan 8.250 nan 0.000 0.444 268 A N 0.820 123.595 122.820 -0.076 0.000 1.930 268 A HA -0.037 4.287 4.320 0.006 0.000 0.217 268 A C 2.302 179.878 177.584 -0.013 0.000 1.175 268 A CA 1.675 53.687 52.037 -0.042 0.000 0.627 268 A CB -0.707 18.266 19.000 -0.045 0.000 0.815 268 A HN 0.495 nan 8.150 nan 0.000 0.443 269 A N -0.166 122.653 122.820 -0.001 0.000 1.972 269 A HA -0.135 4.189 4.320 0.006 0.000 0.219 269 A C 1.814 179.423 177.584 0.042 0.000 1.169 269 A CA 1.577 53.645 52.037 0.052 0.000 0.635 269 A CB -0.371 18.707 19.000 0.131 0.000 0.810 269 A HN 0.650 nan 8.150 nan 0.000 0.446 270 E N -0.994 119.211 120.200 0.008 0.000 2.447 270 E HA 0.161 4.515 4.350 0.006 0.000 0.195 270 E C 1.461 178.063 176.600 0.003 0.000 1.028 270 E CA 0.213 56.620 56.400 0.010 0.000 0.876 270 E CB 0.236 29.932 29.700 -0.008 0.000 0.885 270 E HN 0.558 nan 8.360 nan 0.000 0.500 271 G N 1.828 110.625 108.800 -0.005 0.000 3.157 271 G HA2 0.033 3.996 3.960 0.006 0.000 0.206 271 G HA3 0.033 3.996 3.960 0.006 0.000 0.206 271 G C -1.344 173.558 174.900 0.004 0.000 1.903 271 G CA -0.246 44.851 45.100 -0.005 0.000 0.771 271 G HN -0.051 nan 8.290 nan 0.000 0.750 272 P HA -0.044 nan 4.420 nan 0.000 0.216 272 P C 1.345 178.658 177.300 0.022 0.000 1.150 272 P CA 1.126 64.234 63.100 0.013 0.000 0.843 272 P CB 0.126 31.830 31.700 0.005 0.000 0.787 273 L N -1.166 120.067 121.223 0.016 0.000 2.700 273 L HA 0.201 4.545 4.340 0.006 0.000 0.234 273 L C 1.266 178.152 176.870 0.026 0.000 1.156 273 L CA -0.457 54.395 54.840 0.020 0.000 0.946 273 L CB -0.307 41.762 42.059 0.017 0.000 1.216 273 L HN -0.101 nan 8.230 nan 0.000 0.493 274 K N 0.904 121.320 120.400 0.027 0.000 2.491 274 K HA 0.132 4.455 4.320 0.006 0.000 0.279 274 K C 1.182 177.799 176.600 0.029 0.000 1.026 274 K CA 1.137 57.445 56.287 0.035 0.000 1.070 274 K CB 0.261 32.779 32.500 0.031 0.000 0.887 274 K HN 0.259 nan 8.250 nan 0.000 0.481 275 G N 3.756 112.580 108.800 0.040 0.000 2.254 275 G HA2 -0.218 3.746 3.960 0.006 0.000 0.225 275 G HA3 -0.218 3.746 3.960 0.006 0.000 0.225 275 G C 0.565 175.475 174.900 0.017 0.000 1.003 275 G CA 0.152 45.268 45.100 0.027 0.000 0.622 275 G HN 0.533 nan 8.290 nan 0.000 0.507 276 I N -0.350 120.230 120.570 0.016 0.000 3.136 276 I HA 0.428 4.601 4.170 0.006 0.000 0.262 276 I C 0.908 177.050 176.117 0.042 0.000 1.132 276 I CA 0.391 61.696 61.300 0.007 0.000 1.450 276 I CB -0.589 37.402 38.000 -0.016 0.000 1.315 276 I HN 0.247 nan 8.210 nan 0.000 0.460 277 L N 1.421 122.677 121.223 0.055 0.000 2.296 277 L HA 0.735 5.079 4.340 0.006 0.000 0.286 277 L C 0.042 176.991 176.870 0.131 0.000 1.023 277 L CA -0.085 54.807 54.840 0.086 0.000 0.812 277 L CB 1.207 43.304 42.059 0.064 0.000 1.223 277 L HN 0.107 nan 8.230 nan 0.000 0.421 278 G N 3.174 112.083 108.800 0.181 0.000 2.489 278 G HA2 0.487 4.451 3.960 0.006 0.000 0.327 278 G HA3 0.487 4.451 3.960 0.006 0.000 0.327 278 G C -2.149 172.951 174.900 0.335 0.000 1.189 278 G CA -0.384 44.856 45.100 0.234 0.000 0.962 278 G HN 0.608 nan 8.290 nan 0.000 0.486 279 Y N -0.366 120.054 120.300 0.201 0.000 2.492 279 Y HA 0.683 5.236 4.550 0.006 0.000 0.346 279 Y C -0.390 175.639 175.900 0.214 0.000 0.997 279 Y CA -0.631 57.617 58.100 0.246 0.000 1.025 279 Y CB 2.687 41.267 38.460 0.199 0.000 1.263 279 Y HN 0.792 nan 8.280 nan 0.000 0.454 280 T N 3.862 118.113 114.554 -0.504 0.000 2.885 280 T HA 0.346 4.700 4.350 0.006 0.000 0.322 280 T C -0.899 173.542 174.700 -0.433 0.000 1.387 280 T CA -0.506 61.419 62.100 -0.292 0.000 1.041 280 T CB 1.451 70.312 68.868 -0.011 0.000 1.287 280 T HN 0.831 nan 8.240 nan 0.000 0.491 281 E N 1.251 121.341 120.200 -0.183 0.000 2.714 281 E HA 0.191 4.544 4.350 0.006 0.000 0.219 281 E C -0.839 175.744 176.600 -0.029 0.000 0.979 281 E CA -0.445 55.900 56.400 -0.091 0.000 1.092 281 E CB 0.627 30.339 29.700 0.021 0.000 1.049 281 E HN 0.482 nan 8.360 nan 0.000 0.487 282 D N 1.807 122.187 120.400 -0.032 0.000 2.312 282 D HA 0.067 4.710 4.640 0.006 0.000 0.248 282 D C 0.340 176.628 176.300 -0.020 0.000 1.086 282 D CA -0.106 53.879 54.000 -0.026 0.000 0.948 282 D CB 0.871 41.643 40.800 -0.046 0.000 1.162 282 D HN -0.113 nan 8.370 nan 0.000 0.446 283 E N 1.037 121.224 120.200 -0.022 0.000 1.999 283 E HA 0.100 4.454 4.350 0.006 0.000 0.296 283 E C 0.125 176.702 176.600 -0.039 0.000 1.187 283 E CA -0.155 56.238 56.400 -0.011 0.000 1.229 283 E CB -0.467 29.225 29.700 -0.014 0.000 1.131 283 E HN 0.232 nan 8.360 nan 0.000 0.478 284 V N -0.735 119.155 119.914 -0.039 0.000 3.170 284 V HA 0.613 4.736 4.120 0.006 0.000 0.309 284 V C 0.587 176.591 176.094 -0.150 0.000 1.071 284 V CA -0.861 61.346 62.300 -0.155 0.000 1.063 284 V CB 1.454 33.130 31.823 -0.244 0.000 1.123 284 V HN 0.142 nan 8.190 nan 0.000 0.464 285 V N -1.064 118.647 119.914 -0.339 0.000 3.114 285 V HA 0.605 4.729 4.120 0.006 0.000 0.308 285 V C 1.213 176.934 176.094 -0.623 0.000 1.168 285 V CA 0.042 62.133 62.300 -0.348 0.000 1.015 285 V CB 0.852 32.583 31.823 -0.153 0.000 1.050 285 V HN 1.363 nan 8.190 nan 0.000 0.433 286 S N 0.275 115.598 115.700 -0.627 0.000 2.378 286 S HA -0.318 4.156 4.470 0.006 0.000 0.229 286 S C 1.619 176.106 174.600 -0.188 0.000 1.052 286 S CA 2.228 60.187 58.200 -0.403 0.000 1.084 286 S CB -0.889 62.333 63.200 0.038 0.000 0.950 286 S HN 0.891 nan 8.310 nan 0.000 0.440 287 Q N 1.439 121.140 119.800 -0.165 0.000 2.217 287 Q HA -0.156 4.188 4.340 0.006 0.000 0.209 287 Q C 1.693 177.564 176.000 -0.215 0.000 0.988 287 Q CA 1.634 57.350 55.803 -0.145 0.000 0.878 287 Q CB -0.876 27.784 28.738 -0.130 0.000 0.909 287 Q HN 0.685 nan 8.270 nan 0.000 0.424 288 D N -0.820 119.353 120.400 -0.379 0.000 2.309 288 D HA -0.116 4.527 4.640 0.006 0.000 0.212 288 D C 0.847 176.729 176.300 -0.697 0.000 0.968 288 D CA 0.733 54.384 54.000 -0.580 0.000 0.882 288 D CB -0.145 40.160 40.800 -0.826 0.000 0.918 288 D HN 0.317 nan 8.370 nan 0.000 0.503 289 F N 0.072 119.905 119.950 -0.196 0.000 2.653 289 F HA 0.124 4.654 4.527 0.005 0.000 0.304 289 F C 0.782 176.585 175.800 0.004 0.000 1.092 289 F CA -0.357 57.594 58.000 -0.081 0.000 1.279 289 F CB 0.400 39.355 39.000 -0.075 0.000 1.044 289 F HN -0.349 nan 8.300 nan 0.000 0.564 290 V N 1.495 121.458 119.914 0.082 0.000 2.475 290 V HA -0.134 3.989 4.120 0.006 0.000 0.292 290 V C 0.586 176.781 176.094 0.168 0.000 1.003 290 V CA 1.070 63.427 62.300 0.095 0.000 1.120 290 V CB -0.618 31.191 31.823 -0.023 0.000 0.937 290 V HN 0.654 nan 8.190 nan 0.000 0.476 291 H N 1.194 120.317 119.070 0.088 0.000 3.151 291 H HA -0.148 4.412 4.556 0.006 0.000 0.230 291 H C 0.497 175.861 175.328 0.061 0.000 1.186 291 H CA 0.976 56.919 56.048 -0.176 0.000 1.124 291 H CB -0.993 28.563 29.762 -0.343 0.000 1.208 291 H HN 0.797 nan 8.280 nan 0.000 0.318 292 D N 0.408 120.984 120.400 0.295 0.000 2.308 292 D HA 0.039 4.682 4.640 0.006 0.000 0.251 292 D C 1.080 177.640 176.300 0.433 0.000 1.127 292 D CA 0.279 54.478 54.000 0.333 0.000 0.876 292 D CB 0.535 41.559 40.800 0.373 0.000 1.176 292 D HN 0.623 nan 8.370 nan 0.000 0.446 293 N N 3.005 121.922 118.700 0.361 0.000 2.461 293 N HA -0.050 4.693 4.740 0.006 0.000 0.188 293 N C 0.278 175.835 175.510 0.079 0.000 1.134 293 N CA 0.098 53.252 53.050 0.174 0.000 0.878 293 N CB 0.017 38.553 38.487 0.081 0.000 0.972 293 N HN 0.214 nan 8.380 nan 0.000 0.456 294 R N -0.289 120.297 120.500 0.144 0.000 2.615 294 R HA 0.282 4.625 4.340 0.006 0.000 0.270 294 R C 0.647 177.016 176.300 0.115 0.000 1.081 294 R CA -0.187 55.979 56.100 0.111 0.000 1.154 294 R CB 0.624 31.010 30.300 0.144 0.000 1.063 294 R HN 0.057 nan 8.270 nan 0.000 0.519 295 S N 0.016 115.759 115.700 0.072 0.000 2.461 295 S HA -0.043 4.431 4.470 0.006 0.000 0.228 295 S C 0.183 174.830 174.600 0.079 0.000 1.005 295 S CA 0.759 59.001 58.200 0.071 0.000 0.942 295 S CB 0.098 63.306 63.200 0.013 0.000 0.776 295 S HN 0.751 nan 8.310 nan 0.000 0.514 296 S N 0.133 115.888 115.700 0.091 0.000 2.579 296 S HA 0.557 5.030 4.470 0.006 0.000 0.290 296 S C -1.620 173.054 174.600 0.124 0.000 1.123 296 S CA -0.988 57.265 58.200 0.089 0.000 0.894 296 S CB 0.424 63.634 63.200 0.016 0.000 1.095 296 S HN -0.003 nan 8.310 nan 0.000 0.450 297 I N 3.560 124.199 120.570 0.116 0.000 2.410 297 I HA 0.480 4.653 4.170 0.006 0.000 0.286 297 I C -0.368 175.870 176.117 0.200 0.000 1.009 297 I CA -0.469 60.934 61.300 0.172 0.000 1.111 297 I CB 1.198 39.306 38.000 0.180 0.000 1.262 297 I HN 0.755 nan 8.210 nan 0.000 0.443 298 F N 5.895 125.903 119.950 0.097 0.000 2.529 298 F HA 0.194 4.724 4.527 0.005 0.000 0.365 298 F C 0.606 176.431 175.800 0.041 0.000 1.102 298 F CA 0.011 58.051 58.000 0.068 0.000 1.271 298 F CB 0.423 39.492 39.000 0.116 0.000 1.120 298 F HN 0.476 nan 8.300 nan 0.000 0.579 299 D N 7.824 127.809 120.400 -0.693 0.000 2.485 299 D HA 0.036 4.680 4.640 0.006 0.000 0.229 299 D C 1.135 176.916 176.300 -0.865 0.000 1.101 299 D CA -0.232 53.486 54.000 -0.470 0.000 0.906 299 D CB 0.739 41.507 40.800 -0.052 0.000 1.019 299 D HN 0.720 nan 8.370 nan 0.000 0.516 300 M N 3.541 122.683 119.600 -0.763 0.000 2.080 300 M HA -0.185 4.299 4.480 0.006 0.000 0.260 300 M C 1.132 177.441 176.300 0.015 0.000 1.068 300 M CA 1.439 56.543 55.300 -0.327 0.000 1.109 300 M CB 0.012 32.589 32.600 -0.038 0.000 1.342 300 M HN 0.224 nan 8.290 nan 0.000 0.405 301 K N -0.126 120.257 120.400 -0.029 0.000 2.283 301 K HA -0.011 4.312 4.320 0.006 0.000 0.202 301 K C 1.877 178.464 176.600 -0.022 0.000 1.048 301 K CA 1.231 57.525 56.287 0.010 0.000 0.948 301 K CB -0.395 32.110 32.500 0.008 0.000 0.742 301 K HN 0.450 nan 8.250 nan 0.000 0.458 302 A N 1.575 124.368 122.820 -0.044 0.000 2.016 302 A HA 0.079 4.403 4.320 0.006 0.000 0.217 302 A C 1.438 178.983 177.584 -0.064 0.000 1.162 302 A CA 1.096 53.108 52.037 -0.043 0.000 0.662 302 A CB -0.348 18.633 19.000 -0.032 0.000 0.812 302 A HN 0.306 nan 8.150 nan 0.000 0.450 303 G N -1.217 107.568 108.800 -0.025 0.000 2.532 303 G HA2 0.587 4.550 3.960 0.006 0.000 0.291 303 G HA3 0.587 4.550 3.960 0.006 0.000 0.291 303 G C -0.569 174.169 174.900 -0.269 0.000 1.349 303 G CA 0.160 45.281 45.100 0.035 0.000 1.038 303 G HN 1.052 nan 8.290 nan 0.000 0.518 304 L N -4.347 116.690 121.223 -0.310 0.000 3.170 304 L HA 0.832 5.175 4.340 0.006 0.000 0.286 304 L C -0.623 176.125 176.870 -0.204 0.000 1.006 304 L CA -1.408 53.047 54.840 -0.643 0.000 0.993 304 L CB 1.002 42.833 42.059 -0.380 0.000 1.549 304 L HN 1.170 nan 8.230 nan 0.000 0.387 305 A N -0.116 122.566 122.820 -0.229 0.000 2.386 305 A HA 0.797 5.121 4.320 0.006 0.000 0.311 305 A C 0.110 177.544 177.584 -0.251 0.000 1.068 305 A CA -0.182 51.682 52.037 -0.289 0.000 0.743 305 A CB 1.472 20.223 19.000 -0.415 0.000 1.258 305 A HN 1.152 nan 8.150 nan 0.000 0.429 306 L N 1.719 122.802 121.223 -0.234 0.000 2.127 306 L HA 0.218 4.562 4.340 0.006 0.000 0.203 306 L C 0.583 177.397 176.870 -0.093 0.000 1.080 306 L CA 2.214 57.004 54.840 -0.084 0.000 0.768 306 L CB -0.441 41.673 42.059 0.093 0.000 0.924 306 L HN 0.968 nan 8.230 nan 0.000 0.444 307 N N -3.771 114.834 118.700 -0.158 0.000 3.418 307 N HA 0.176 4.920 4.740 0.006 0.000 0.316 307 N C -0.176 175.188 175.510 -0.244 0.000 1.601 307 N CA -0.240 52.731 53.050 -0.131 0.000 0.805 307 N CB -0.276 38.183 38.487 -0.047 0.000 1.873 307 N HN -0.199 nan 8.380 nan 0.000 0.615 308 D N -1.069 119.276 120.400 -0.093 0.000 2.392 308 D HA 0.012 4.655 4.640 0.006 0.000 0.228 308 D C -0.106 176.265 176.300 0.118 0.000 1.003 308 D CA 0.758 54.760 54.000 0.003 0.000 0.917 308 D CB -0.246 40.600 40.800 0.077 0.000 0.890 308 D HN 0.429 nan 8.370 nan 0.000 0.532 309 N N -0.815 117.917 118.700 0.054 0.000 2.113 309 N HA 0.027 4.770 4.740 0.006 0.000 0.223 309 N C -0.575 175.135 175.510 0.334 0.000 1.310 309 N CA -0.198 53.013 53.050 0.268 0.000 0.896 309 N CB 1.465 40.059 38.487 0.178 0.000 1.097 309 N HN 0.083 nan 8.380 nan 0.000 0.507 310 F N 1.351 121.186 119.950 -0.192 0.000 2.403 310 F HA 0.459 4.989 4.527 0.006 0.000 0.355 310 F C -1.123 174.485 175.800 -0.320 0.000 1.119 310 F CA -0.882 57.051 58.000 -0.111 0.000 1.007 310 F CB 0.561 39.500 39.000 -0.102 0.000 1.194 310 F HN -0.284 nan 8.300 nan 0.000 0.443 311 F N 3.560 123.416 119.950 -0.157 0.000 2.579 311 F HA 0.466 4.996 4.527 0.005 0.000 0.324 311 F C -0.600 175.068 175.800 -0.221 0.000 1.058 311 F CA -1.168 56.754 58.000 -0.130 0.000 0.944 311 F CB 2.001 40.998 39.000 -0.006 0.000 1.245 311 F HN 0.197 nan 8.300 nan 0.000 0.477 312 K N 2.889 123.349 120.400 0.100 0.000 2.507 312 K HA 0.655 4.978 4.320 0.006 0.000 0.253 312 K C -2.010 174.701 176.600 0.185 0.000 0.969 312 K CA -0.257 56.048 56.287 0.029 0.000 0.908 312 K CB 0.644 33.105 32.500 -0.064 0.000 1.127 312 K HN 0.691 nan 8.250 nan 0.000 0.437 313 L N 4.495 125.822 121.223 0.172 0.000 2.322 313 L HA 0.553 4.896 4.340 0.006 0.000 0.281 313 L C -0.709 176.253 176.870 0.153 0.000 1.014 313 L CA -1.356 53.653 54.840 0.282 0.000 0.815 313 L CB 1.895 44.120 42.059 0.276 0.000 1.247 313 L HN 0.326 nan 8.230 nan 0.000 0.421 314 V N 1.765 121.729 119.914 0.085 0.000 2.513 314 V HA 0.617 4.740 4.120 0.006 0.000 0.299 314 V C -0.168 175.843 176.094 -0.137 0.000 1.035 314 V CA -0.389 61.842 62.300 -0.115 0.000 0.889 314 V CB 1.830 33.514 31.823 -0.233 0.000 0.988 314 V HN 0.802 nan 8.190 nan 0.000 0.440 315 S N 3.331 118.928 115.700 -0.172 0.000 2.546 315 S HA 0.661 5.134 4.470 0.006 0.000 0.272 315 S C -1.567 172.935 174.600 -0.164 0.000 1.140 315 S CA -0.591 57.562 58.200 -0.078 0.000 0.920 315 S CB 0.883 64.136 63.200 0.089 0.000 1.083 315 S HN 0.534 nan 8.310 nan 0.000 0.476 316 W N 3.243 124.422 121.300 -0.202 0.000 2.390 316 W HA 0.719 5.382 4.660 0.005 0.000 0.362 316 W C -0.418 176.063 176.519 -0.064 0.000 1.206 316 W CA -0.299 56.864 57.345 -0.303 0.000 1.355 316 W CB 0.648 29.458 29.460 -1.083 0.000 1.278 316 W HN 0.713 nan 8.180 nan 0.000 0.653 317 Y N -1.110 119.193 120.300 0.005 0.000 2.393 317 Y HA 0.191 4.744 4.550 0.006 0.000 0.320 317 Y C -1.222 174.738 175.900 0.100 0.000 1.241 317 Y CA -1.522 56.600 58.100 0.037 0.000 1.122 317 Y CB 0.574 39.058 38.460 0.040 0.000 1.322 317 Y HN 0.305 nan 8.280 nan 0.000 0.441 318 D N 4.353 124.875 120.400 0.203 0.000 2.402 318 D HA 0.039 4.683 4.640 0.006 0.000 0.235 318 D C 0.770 177.178 176.300 0.180 0.000 1.226 318 D CA 0.114 54.214 54.000 0.167 0.000 0.918 318 D CB 0.543 41.527 40.800 0.308 0.000 1.043 318 D HN 0.808 nan 8.370 nan 0.000 0.506 319 N N 3.570 122.264 118.700 -0.010 0.000 2.192 319 N HA -0.232 4.511 4.740 0.006 0.000 0.188 319 N C 0.826 176.464 175.510 0.214 0.000 1.013 319 N CA 1.162 54.284 53.050 0.120 0.000 0.863 319 N CB 0.046 38.507 38.487 -0.043 0.000 0.990 319 N HN 0.573 nan 8.380 nan 0.000 0.430 320 E N 0.063 120.404 120.200 0.235 0.000 2.024 320 E HA -0.040 4.314 4.350 0.006 0.000 0.190 320 E C 1.804 178.584 176.600 0.299 0.000 0.974 320 E CA 0.249 56.819 56.400 0.283 0.000 0.810 320 E CB -0.309 29.614 29.700 0.372 0.000 0.775 320 E HN 0.376 nan 8.360 nan 0.000 0.453 321 W N 1.627 122.950 121.300 0.040 0.000 2.354 321 W HA -0.147 4.516 4.660 0.005 0.000 0.315 321 W C 2.186 178.689 176.519 -0.026 0.000 1.206 321 W CA 1.675 58.956 57.345 -0.106 0.000 1.290 321 W CB -0.306 29.019 29.460 -0.224 0.000 1.152 321 W HN 0.148 nan 8.180 nan 0.000 0.489 322 G N -0.577 108.291 108.800 0.112 0.000 2.459 322 G HA2 -0.404 3.559 3.960 0.006 0.000 0.217 322 G HA3 -0.404 3.559 3.960 0.006 0.000 0.217 322 G C 1.240 176.116 174.900 -0.040 0.000 1.183 322 G CA 1.288 46.394 45.100 0.010 0.000 0.776 322 G HN 0.392 nan 8.290 nan 0.000 0.552 323 Y N 2.020 122.309 120.300 -0.019 0.000 2.128 323 Y HA -0.187 4.367 4.550 0.006 0.000 0.284 323 Y C 3.204 179.041 175.900 -0.105 0.000 1.154 323 Y CA 1.956 60.042 58.100 -0.023 0.000 1.149 323 Y CB -0.266 38.227 38.460 0.055 0.000 0.976 323 Y HN 0.237 nan 8.280 nan 0.000 0.505 324 S N 0.254 115.919 115.700 -0.059 0.000 2.383 324 S HA -0.218 4.256 4.470 0.006 0.000 0.229 324 S C 1.622 175.999 174.600 -0.372 0.000 1.030 324 S CA 1.630 59.713 58.200 -0.196 0.000 1.002 324 S CB -0.506 62.564 63.200 -0.216 0.000 0.829 324 S HN 0.581 nan 8.310 nan 0.000 0.467 325 N N 0.797 119.193 118.700 -0.507 0.000 2.188 325 N HA 0.019 4.763 4.740 0.006 0.000 0.184 325 N C 1.834 177.143 175.510 -0.335 0.000 1.018 325 N CA 0.663 53.435 53.050 -0.464 0.000 0.858 325 N CB -0.031 38.151 38.487 -0.508 0.000 0.989 325 N HN 0.094 nan 8.380 nan 0.000 0.426 326 R N 0.490 120.787 120.500 -0.338 0.000 2.081 326 R HA -0.001 4.343 4.340 0.006 0.000 0.235 326 R C 1.978 178.068 176.300 -0.351 0.000 1.131 326 R CA 0.564 56.463 56.100 -0.334 0.000 0.960 326 R CB -1.124 28.961 30.300 -0.359 0.000 0.856 326 R HN 0.173 nan 8.270 nan 0.000 0.436 327 V N 1.706 121.380 119.914 -0.401 0.000 2.392 327 V HA -0.229 3.894 4.120 0.006 0.000 0.249 327 V C 2.462 178.425 176.094 -0.219 0.000 1.059 327 V CA 1.559 63.675 62.300 -0.308 0.000 1.051 327 V CB -0.478 31.201 31.823 -0.240 0.000 0.658 327 V HN 0.202 nan 8.190 nan 0.000 0.455 328 L N -0.490 120.604 121.223 -0.214 0.000 2.056 328 L HA -0.139 4.205 4.340 0.006 0.000 0.207 328 L C 2.397 179.164 176.870 -0.172 0.000 1.078 328 L CA 1.454 56.191 54.840 -0.173 0.000 0.749 328 L CB -0.769 41.187 42.059 -0.172 0.000 0.901 328 L HN 0.318 nan 8.230 nan 0.000 0.433 329 D N 0.170 120.448 120.400 -0.203 0.000 2.123 329 D HA -0.190 4.453 4.640 0.006 0.000 0.196 329 D C 2.087 178.266 176.300 -0.202 0.000 0.992 329 D CA 1.182 55.059 54.000 -0.205 0.000 0.833 329 D CB -0.075 40.571 40.800 -0.257 0.000 0.954 329 D HN 0.154 nan 8.370 nan 0.000 0.455 330 L N 0.879 121.969 121.223 -0.222 0.000 2.072 330 L HA 0.026 4.370 4.340 0.006 0.000 0.205 330 L C 2.147 178.905 176.870 -0.187 0.000 1.079 330 L CA 1.477 56.191 54.840 -0.211 0.000 0.752 330 L CB -0.763 41.168 42.059 -0.214 0.000 0.906 330 L HN -0.053 nan 8.230 nan 0.000 0.436 331 A N -0.938 121.780 122.820 -0.169 0.000 1.883 331 A HA -0.171 4.152 4.320 0.006 0.000 0.217 331 A C 2.258 179.762 177.584 -0.134 0.000 1.186 331 A CA 2.226 54.172 52.037 -0.152 0.000 0.624 331 A CB -1.160 17.763 19.000 -0.129 0.000 0.822 331 A HN 0.297 nan 8.150 nan 0.000 0.444 332 V N -0.563 119.285 119.914 -0.109 0.000 2.295 332 V HA -0.277 3.846 4.120 0.006 0.000 0.246 332 V C 2.461 178.512 176.094 -0.071 0.000 1.049 332 V CA 2.550 64.802 62.300 -0.080 0.000 1.024 332 V CB -1.055 30.730 31.823 -0.064 0.000 0.648 332 V HN 0.836 nan 8.190 nan 0.000 0.447 333 H N 1.197 120.168 119.070 -0.165 0.000 2.265 333 H HA -0.188 4.371 4.556 0.006 0.000 0.295 333 H C 1.980 177.191 175.328 -0.196 0.000 1.084 333 H CA 2.562 58.517 56.048 -0.155 0.000 1.261 333 H CB -0.395 29.259 29.762 -0.180 0.000 1.360 333 H HN 0.523 nan 8.280 nan 0.000 0.487 334 I N -1.907 118.399 120.570 -0.440 0.000 3.334 334 I HA -0.024 4.149 4.170 0.006 0.000 0.282 334 I C 1.074 177.059 176.117 -0.220 0.000 1.313 334 I CA 1.415 62.349 61.300 -0.610 0.000 1.396 334 I CB -0.033 37.386 38.000 -0.969 0.000 1.054 334 I HN 0.131 nan 8.210 nan 0.000 0.495 335 T N 0.587 115.037 114.554 -0.173 0.000 3.034 335 T HA 0.146 4.499 4.350 0.006 0.000 0.248 335 T C 1.235 175.891 174.700 -0.074 0.000 1.040 335 T CA 0.351 62.396 62.100 -0.092 0.000 1.107 335 T CB -0.026 68.793 68.868 -0.083 0.000 0.932 335 T HN 0.355 nan 8.240 nan 0.000 0.474 336 N N 1.999 120.638 118.700 -0.101 0.000 2.251 336 N HA 0.247 4.990 4.740 0.006 0.000 0.217 336 N C -0.294 175.159 175.510 -0.095 0.000 1.124 336 N CA 0.057 53.064 53.050 -0.073 0.000 0.843 336 N CB 0.343 38.801 38.487 -0.048 0.000 1.024 336 N HN 0.413 nan 8.380 nan 0.000 0.501 337 N N 0.000 118.621 118.700 -0.132 0.000 1.763 337 N HA 0.000 4.744 4.740 0.006 0.000 0.220 337 N CA 0.000 52.977 53.050 -0.122 0.000 0.885 337 N CB 0.000 38.258 38.487 -0.382 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667