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 1tyd_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE SILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALRQAIRIS 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.194 120.583 120.400 -0.019 0.000 2.183 2 D HA 0.137 5.012 4.640 0.391 0.000 0.205 2 D C 1.792 178.068 176.300 -0.041 0.000 0.962 2 D CA 1.678 55.661 54.000 -0.029 0.000 0.849 2 D CB 0.395 41.177 40.800 -0.030 0.000 0.978 2 D HN 0.486 nan 8.370 nan 0.000 0.488 3 L N 0.341 121.535 121.223 -0.048 0.000 1.970 3 L HA -0.095 4.480 4.340 0.391 0.000 0.212 3 L C 2.005 178.791 176.870 -0.140 0.000 1.071 3 L CA 1.588 56.364 54.840 -0.107 0.000 0.751 3 L CB -0.994 40.985 42.059 -0.133 0.000 0.889 3 L HN 0.169 nan 8.230 nan 0.000 0.432 4 L N -0.099 121.055 121.223 -0.115 0.000 2.079 4 L HA -0.110 4.464 4.340 0.391 0.000 0.210 4 L C 2.476 179.321 176.870 -0.042 0.000 1.081 4 L CA 2.009 56.797 54.840 -0.087 0.000 0.752 4 L CB -1.050 40.977 42.059 -0.053 0.000 0.896 4 L HN 0.387 nan 8.230 nan 0.000 0.433 5 A N -1.281 121.525 122.820 -0.023 0.000 1.968 5 A HA -0.214 4.340 4.320 0.391 0.000 0.217 5 A C 2.315 179.930 177.584 0.052 0.000 1.169 5 A CA 1.516 53.559 52.037 0.010 0.000 0.638 5 A CB -0.531 18.468 19.000 -0.002 0.000 0.812 5 A HN 0.577 nan 8.150 nan 0.000 0.446 6 E N 0.039 120.254 120.200 0.024 0.000 2.072 6 E HA -0.119 4.466 4.350 0.391 0.000 0.190 6 E C 1.885 178.551 176.600 0.109 0.000 0.982 6 E CA 0.903 57.353 56.400 0.084 0.000 0.803 6 E CB -0.194 29.519 29.700 0.022 0.000 0.755 6 E HN 0.624 nan 8.360 nan 0.000 0.453 7 L N 0.519 121.734 121.223 -0.014 0.000 2.083 7 L HA -0.199 4.376 4.340 0.391 0.000 0.209 7 L C 2.792 179.640 176.870 -0.037 0.000 1.083 7 L CA 1.172 55.972 54.840 -0.065 0.000 0.752 7 L CB -0.451 41.528 42.059 -0.133 0.000 0.899 7 L HN 0.202 nan 8.230 nan 0.000 0.433 8 Q N -0.315 119.488 119.800 0.005 0.000 2.030 8 Q HA -0.271 4.304 4.340 0.391 0.000 0.204 8 Q C 1.962 177.989 176.000 0.045 0.000 0.986 8 Q CA 2.318 58.130 55.803 0.015 0.000 0.843 8 Q CB -0.463 28.294 28.738 0.032 0.000 0.904 8 Q HN 0.491 nan 8.270 nan 0.000 0.420 9 W N 0.891 122.163 121.300 -0.047 0.000 2.321 9 W HA -0.195 4.700 4.660 0.392 0.000 0.306 9 W C 1.723 178.229 176.519 -0.022 0.000 1.217 9 W CA 1.838 59.162 57.345 -0.034 0.000 1.257 9 W CB -0.088 29.349 29.460 -0.038 0.000 1.145 9 W HN 0.044 nan 8.180 nan 0.000 0.509 10 R N -0.375 119.997 120.500 -0.214 0.000 2.148 10 R HA 0.078 4.653 4.340 0.391 0.000 0.223 10 R C 1.469 177.654 176.300 -0.192 0.000 1.088 10 R CA 1.106 56.987 56.100 -0.365 0.000 0.985 10 R CB -0.728 29.487 30.300 -0.142 0.000 0.880 10 R HN 0.283 nan 8.270 nan 0.000 0.451 11 G N 0.893 109.603 108.800 -0.150 0.000 2.255 11 G HA2 -0.206 3.989 3.960 0.391 0.000 0.239 11 G HA3 -0.206 3.989 3.960 0.391 0.000 0.239 11 G C 0.252 174.992 174.900 -0.267 0.000 1.083 11 G CA -0.312 44.736 45.100 -0.087 0.000 0.826 11 G HN 0.256 nan 8.290 nan 0.000 0.493 12 L N -0.574 120.480 121.223 -0.282 0.000 2.640 12 L HA 0.257 4.832 4.340 0.391 0.000 0.230 12 L C 0.549 177.299 176.870 -0.199 0.000 1.123 12 L CA 0.054 54.681 54.840 -0.356 0.000 0.900 12 L CB 0.770 42.633 42.059 -0.326 0.000 1.146 12 L HN 0.170 nan 8.230 nan 0.000 0.484 13 V N -0.139 119.694 119.914 -0.135 0.000 2.313 13 V HA 0.187 4.542 4.120 0.391 0.000 0.278 13 V C 0.501 176.546 176.094 -0.081 0.000 1.017 13 V CA -0.391 61.866 62.300 -0.072 0.000 0.823 13 V CB 1.280 33.079 31.823 -0.040 0.000 1.010 13 V HN 0.139 nan 8.190 nan 0.000 0.443 14 N N 4.018 122.670 118.700 -0.079 0.000 2.245 14 N HA 0.065 5.040 4.740 0.391 0.000 0.185 14 N C 0.512 175.941 175.510 -0.135 0.000 1.036 14 N CA 1.199 54.188 53.050 -0.102 0.000 0.857 14 N CB 0.430 38.858 38.487 -0.098 0.000 1.015 14 N HN 0.797 nan 8.380 nan 0.000 0.436 15 Q N -1.646 118.077 119.800 -0.128 0.000 2.456 15 Q HA 0.458 5.033 4.340 0.391 0.000 0.284 15 Q C -1.629 174.405 176.000 0.058 0.000 1.061 15 Q CA -0.737 54.936 55.803 -0.217 0.000 0.799 15 Q CB 2.509 30.784 28.738 -0.771 0.000 1.445 15 Q HN 0.008 nan 8.270 nan 0.000 0.411 16 T N -0.495 114.133 114.554 0.123 0.000 2.993 16 T HA 0.223 4.808 4.350 0.391 0.000 0.312 16 T C 0.770 175.738 174.700 0.447 0.000 1.115 16 T CA -0.013 62.274 62.100 0.311 0.000 1.027 16 T CB 1.306 70.266 68.868 0.153 0.000 1.116 16 T HN 0.789 nan 8.240 nan 0.000 0.464 17 T N 0.841 115.707 114.554 0.519 0.000 2.788 17 T HA 0.016 4.601 4.350 0.391 0.000 0.268 17 T C 0.466 175.369 174.700 0.339 0.000 1.044 17 T CA 1.512 63.877 62.100 0.440 0.000 1.139 17 T CB -0.098 68.918 68.868 0.246 0.000 0.867 17 T HN 0.599 nan 8.240 nan 0.000 0.454 18 D N -0.321 120.282 120.400 0.338 0.000 2.296 18 D HA 0.140 5.015 4.640 0.391 0.000 0.224 18 D C 0.370 176.757 176.300 0.144 0.000 1.324 18 D CA -0.457 53.701 54.000 0.262 0.000 0.940 18 D CB 0.726 41.730 40.800 0.339 0.000 1.492 18 D HN 0.172 nan 8.370 nan 0.000 0.531 19 E N 2.327 122.577 120.200 0.084 0.000 2.058 19 E HA -0.241 4.344 4.350 0.391 0.000 0.194 19 E C 1.490 178.069 176.600 -0.034 0.000 0.997 19 E CA 2.117 58.525 56.400 0.013 0.000 0.801 19 E CB 0.181 29.893 29.700 0.021 0.000 0.746 19 E HN 0.671 nan 8.360 nan 0.000 0.450 20 D N -0.501 119.899 120.400 -0.000 0.000 2.144 20 D HA -0.078 4.796 4.640 0.391 0.000 0.200 20 D C 2.001 178.282 176.300 -0.032 0.000 0.978 20 D CA 1.316 55.311 54.000 -0.008 0.000 0.833 20 D CB -1.112 39.700 40.800 0.020 0.000 0.961 20 D HN 0.368 nan 8.370 nan 0.000 0.470 21 G N -0.080 108.718 108.800 -0.003 0.000 2.402 21 G HA2 0.047 4.242 3.960 0.391 0.000 0.216 21 G HA3 0.047 4.242 3.960 0.391 0.000 0.216 21 G C 1.701 176.342 174.900 -0.431 0.000 1.162 21 G CA 1.159 46.270 45.100 0.018 0.000 0.777 21 G HN 0.508 nan 8.290 nan 0.000 0.539 22 L N 0.780 121.518 121.223 -0.808 0.000 2.109 22 L HA 0.158 4.733 4.340 0.391 0.000 0.207 22 L C 2.723 179.353 176.870 -0.400 0.000 1.086 22 L CA 2.092 56.321 54.840 -1.017 0.000 0.760 22 L CB -0.614 40.994 42.059 -0.751 0.000 0.910 22 L HN 0.291 nan 8.230 nan 0.000 0.437 23 R N -0.015 120.352 120.500 -0.221 0.000 2.073 23 R HA -0.256 4.319 4.340 0.391 0.000 0.234 23 R C 2.395 178.651 176.300 -0.074 0.000 1.134 23 R CA 2.012 58.049 56.100 -0.105 0.000 0.952 23 R CB -0.366 29.897 30.300 -0.061 0.000 0.850 23 R HN 0.428 nan 8.270 nan 0.000 0.433 24 K N 0.433 120.789 120.400 -0.073 0.000 1.987 24 K HA -0.223 4.331 4.320 0.391 0.000 0.216 24 K C 2.135 178.730 176.600 -0.009 0.000 1.051 24 K CA 1.998 58.270 56.287 -0.025 0.000 0.942 24 K CB -0.448 32.049 32.500 -0.005 0.000 0.722 24 K HN 0.242 nan 8.250 nan 0.000 0.444 25 L N 1.227 122.430 121.223 -0.033 0.000 2.042 25 L HA -0.145 4.430 4.340 0.391 0.000 0.210 25 L C 2.075 178.968 176.870 0.039 0.000 1.076 25 L CA 1.586 56.436 54.840 0.017 0.000 0.749 25 L CB -0.354 41.721 42.059 0.025 0.000 0.893 25 L HN 0.332 nan 8.230 nan 0.000 0.432 26 L N -0.398 120.819 121.223 -0.009 0.000 2.042 26 L HA -0.252 4.322 4.340 0.391 0.000 0.210 26 L C 2.212 179.194 176.870 0.186 0.000 1.076 26 L CA 1.972 56.848 54.840 0.060 0.000 0.749 26 L CB -0.738 41.315 42.059 -0.010 0.000 0.893 26 L HN 0.466 nan 8.230 nan 0.000 0.432 27 N N -0.723 118.031 118.700 0.090 0.000 2.331 27 N HA -0.134 4.841 4.740 0.391 0.000 0.180 27 N C 1.372 176.922 175.510 0.067 0.000 1.019 27 N CA 0.717 53.810 53.050 0.072 0.000 0.881 27 N CB 0.155 38.662 38.487 0.034 0.000 0.972 27 N HN 0.457 nan 8.380 nan 0.000 0.435 28 E N 0.061 120.304 120.200 0.071 0.000 2.389 28 E HA 0.134 4.719 4.350 0.391 0.000 0.199 28 E C -0.118 176.525 176.600 0.073 0.000 0.978 28 E CA 0.416 56.852 56.400 0.061 0.000 0.912 28 E CB 0.627 30.359 29.700 0.053 0.000 0.907 28 E HN 0.292 nan 8.360 nan 0.000 0.494 29 E N -1.015 119.253 120.200 0.112 0.000 2.446 29 E HA 0.500 5.084 4.350 0.391 0.000 0.276 29 E C -0.696 176.018 176.600 0.190 0.000 0.969 29 E CA -0.689 55.781 56.400 0.116 0.000 0.800 29 E CB 1.425 31.189 29.700 0.106 0.000 1.341 29 E HN -0.040 nan 8.360 nan 0.000 0.460 30 R N 0.768 121.350 120.500 0.136 0.000 2.242 30 R HA 0.429 5.004 4.340 0.391 0.000 0.334 30 R C -0.415 176.037 176.300 0.254 0.000 1.071 30 R CA -0.293 55.910 56.100 0.171 0.000 0.922 30 R CB -0.203 30.131 30.300 0.056 0.000 1.023 30 R HN 0.246 nan 8.270 nan 0.000 0.458 31 V N 2.756 122.956 119.914 0.477 0.000 2.481 31 V HA 0.386 4.740 4.120 0.391 0.000 0.286 31 V C 0.532 176.722 176.094 0.161 0.000 1.042 31 V CA -0.491 61.934 62.300 0.209 0.000 0.928 31 V CB 2.071 33.897 31.823 0.006 0.000 0.986 31 V HN 0.919 nan 8.190 nan 0.000 0.462 32 T N 7.087 121.698 114.554 0.095 0.000 2.744 32 T HA 0.614 5.199 4.350 0.391 0.000 0.291 32 T C -0.283 174.449 174.700 0.054 0.000 0.957 32 T CA -0.158 61.985 62.100 0.072 0.000 1.002 32 T CB 0.417 69.317 68.868 0.052 0.000 0.919 32 T HN 0.593 nan 8.240 nan 0.000 0.468 33 L N 1.964 123.192 121.223 0.009 0.000 2.309 33 L HA 0.988 5.562 4.340 0.391 0.000 0.261 33 L C -1.010 175.879 176.870 0.033 0.000 1.021 33 L CA -1.517 53.280 54.840 -0.071 0.000 0.823 33 L CB 1.741 43.592 42.059 -0.346 0.000 1.366 33 L HN 0.650 nan 8.230 nan 0.000 0.423 34 Y N 0.224 120.423 120.300 -0.169 0.000 2.588 34 Y HA 0.793 5.577 4.550 0.389 0.000 0.343 34 Y C -1.431 174.378 175.900 -0.152 0.000 1.065 34 Y CA -1.479 56.557 58.100 -0.107 0.000 1.038 34 Y CB 1.578 39.998 38.460 -0.066 0.000 1.297 34 Y HN 1.032 nan 8.280 nan 0.000 0.467 35 C N 2.673 121.914 119.300 -0.100 0.000 2.686 35 C HA 0.916 5.610 4.460 0.391 0.000 0.318 35 C C 0.166 175.041 174.990 -0.193 0.000 1.160 35 C CA 0.147 58.952 59.018 -0.354 0.000 1.396 35 C CB 0.657 28.226 27.740 -0.285 0.000 1.924 35 C HN 1.339 nan 8.230 nan 0.000 0.471 36 G N 3.442 112.042 108.800 -0.334 0.000 2.371 36 G HA2 0.758 4.952 3.960 0.391 0.000 0.326 36 G HA3 0.758 4.952 3.960 0.391 0.000 0.326 36 G C -1.411 173.263 174.900 -0.378 0.000 1.127 36 G CA -0.191 44.864 45.100 -0.074 0.000 0.885 36 G HN 0.597 nan 8.290 nan 0.000 0.477 37 F N 0.422 120.451 119.950 0.130 0.000 2.562 37 F HA 0.326 5.089 4.527 0.394 0.000 0.319 37 F C -0.553 175.308 175.800 0.103 0.000 1.154 37 F CA -1.070 56.985 58.000 0.093 0.000 0.931 37 F CB 2.533 41.538 39.000 0.008 0.000 1.198 37 F HN 0.205 nan 8.300 nan 0.000 0.444 38 D N 4.266 124.825 120.400 0.265 0.000 2.198 38 D HA 0.333 5.208 4.640 0.391 0.000 0.245 38 D C -2.481 173.950 176.300 0.218 0.000 1.079 38 D CA -1.788 52.352 54.000 0.235 0.000 0.854 38 D CB 1.482 42.421 40.800 0.232 0.000 1.148 38 D HN 0.115 nan 8.370 nan 0.000 0.456 39 P HA 0.133 nan 4.420 nan 0.000 0.274 39 P C 0.423 177.912 177.300 0.314 0.000 1.291 39 P CA -0.176 63.073 63.100 0.248 0.000 0.815 39 P CB 0.348 32.250 31.700 0.336 0.000 0.897 40 T N 0.035 114.673 114.554 0.140 0.000 3.040 40 T HA 0.637 5.222 4.350 0.391 0.000 0.266 40 T C 0.403 174.936 174.700 -0.278 0.000 1.005 40 T CA -0.057 62.113 62.100 0.117 0.000 0.906 40 T CB 0.213 69.175 68.868 0.157 0.000 1.082 40 T HN 0.374 nan 8.240 nan 0.000 0.531 41 A N 1.597 123.975 122.820 -0.737 0.000 2.536 41 A HA 0.565 5.120 4.320 0.391 0.000 0.293 41 A C -0.493 176.161 177.584 -1.550 0.000 1.119 41 A CA -0.047 51.204 52.037 -1.311 0.000 0.654 41 A CB 0.314 19.037 19.000 -0.462 0.000 1.291 41 A HN 0.144 nan 8.150 nan 0.000 0.439 42 D N 0.047 119.591 120.400 -1.427 0.000 2.336 42 D HA 0.240 5.115 4.640 0.391 0.000 0.229 42 D C 0.300 176.371 176.300 -0.380 0.000 1.061 42 D CA 0.974 54.496 54.000 -0.795 0.000 0.875 42 D CB 0.395 40.986 40.800 -0.349 0.000 0.904 42 D HN 0.544 nan 8.370 nan 0.000 0.525 43 S N -0.867 114.618 115.700 -0.358 0.000 2.547 43 S HA 0.450 5.155 4.470 0.391 0.000 0.270 43 S C -0.799 173.889 174.600 0.147 0.000 1.150 43 S CA -0.911 57.224 58.200 -0.108 0.000 0.850 43 S CB 0.790 63.895 63.200 -0.159 0.000 1.118 43 S HN 0.115 nan 8.310 nan 0.000 0.461 44 L N 3.093 124.375 121.223 0.098 0.000 2.479 44 L HA 0.542 5.117 4.340 0.391 0.000 0.248 44 L C 0.278 177.363 176.870 0.359 0.000 1.205 44 L CA -0.386 54.442 54.840 -0.019 0.000 0.817 44 L CB 0.479 42.394 42.059 -0.241 0.000 1.162 44 L HN 0.963 nan 8.230 nan 0.000 0.486 45 H N -2.200 117.156 119.070 0.476 0.000 2.943 45 H HA 0.289 5.080 4.556 0.390 0.000 0.323 45 H C 0.473 175.896 175.328 0.158 0.000 1.296 45 H CA -0.817 55.321 56.048 0.149 0.000 1.155 45 H CB 0.394 29.929 29.762 -0.379 0.000 1.882 45 H HN 0.476 nan 8.280 nan 0.000 0.553 46 I N -1.866 118.840 120.570 0.228 0.000 2.700 46 I HA 0.057 4.462 4.170 0.391 0.000 0.261 46 I C 1.736 178.046 176.117 0.321 0.000 1.219 46 I CA 1.531 62.955 61.300 0.207 0.000 1.463 46 I CB -0.551 37.393 38.000 -0.094 0.000 1.092 46 I HN 0.693 nan 8.210 nan 0.000 0.452 47 G N 0.605 109.620 108.800 0.357 0.000 2.471 47 G HA2 -0.142 4.053 3.960 0.391 0.000 0.219 47 G HA3 -0.142 4.053 3.960 0.391 0.000 0.219 47 G C 1.411 176.266 174.900 -0.074 0.000 1.125 47 G CA 0.570 45.788 45.100 0.197 0.000 0.775 47 G HN 0.603 nan 8.290 nan 0.000 0.548 48 H N -0.534 118.547 119.070 0.019 0.000 2.592 48 H HA 0.260 5.050 4.556 0.390 0.000 0.265 48 H C 2.369 177.770 175.328 0.122 0.000 0.955 48 H CA -0.237 55.860 56.048 0.081 0.000 1.175 48 H CB 0.398 30.185 29.762 0.042 0.000 1.433 48 H HN 0.254 nan 8.280 nan 0.000 0.537 49 L N 0.723 122.095 121.223 0.248 0.000 2.083 49 L HA -0.149 4.426 4.340 0.391 0.000 0.209 49 L C 2.814 179.838 176.870 0.257 0.000 1.083 49 L CA 0.951 55.916 54.840 0.208 0.000 0.752 49 L CB -0.339 41.911 42.059 0.317 0.000 0.899 49 L HN 0.226 nan 8.230 nan 0.000 0.433 50 A N -0.523 122.475 122.820 0.296 0.000 1.873 50 A HA -0.255 4.300 4.320 0.391 0.000 0.218 50 A C 2.477 180.069 177.584 0.014 0.000 1.193 50 A CA 2.399 54.452 52.037 0.026 0.000 0.629 50 A CB -0.786 18.160 19.000 -0.089 0.000 0.826 50 A HN 0.418 nan 8.150 nan 0.000 0.447 51 S N -0.162 115.586 115.700 0.079 0.000 2.356 51 S HA -0.129 4.576 4.470 0.391 0.000 0.223 51 S C 1.847 176.558 174.600 0.186 0.000 1.032 51 S CA 1.514 59.776 58.200 0.104 0.000 1.005 51 S CB -0.563 62.709 63.200 0.121 0.000 0.867 51 S HN 0.526 nan 8.310 nan 0.000 0.449 52 I N 1.614 122.311 120.570 0.213 0.000 2.099 52 I HA -0.215 4.189 4.170 0.391 0.000 0.239 52 I C 2.117 178.305 176.117 0.119 0.000 1.066 52 I CA 1.341 62.708 61.300 0.111 0.000 1.324 52 I CB -0.558 37.298 38.000 -0.239 0.000 1.037 52 I HN 0.238 nan 8.210 nan 0.000 0.401 53 L N 0.050 121.340 121.223 0.112 0.000 2.131 53 L HA -0.169 4.406 4.340 0.391 0.000 0.210 53 L C 2.576 179.574 176.870 0.212 0.000 1.092 53 L CA 1.353 56.336 54.840 0.237 0.000 0.759 53 L CB -1.089 41.108 42.059 0.229 0.000 0.903 53 L HN 0.313 nan 8.230 nan 0.000 0.435 54 T N -0.440 114.191 114.554 0.128 0.000 2.867 54 T HA -0.136 4.449 4.350 0.391 0.000 0.268 54 T C 2.000 176.893 174.700 0.322 0.000 1.057 54 T CA 1.131 63.320 62.100 0.149 0.000 1.136 54 T CB -0.099 68.831 68.868 0.103 0.000 0.874 54 T HN 0.226 nan 8.240 nan 0.000 0.466 55 M N 0.625 120.393 119.600 0.280 0.000 2.086 55 M HA -0.096 4.619 4.480 0.391 0.000 0.261 55 M C 2.611 179.096 176.300 0.309 0.000 1.067 55 M CA 1.525 56.994 55.300 0.280 0.000 1.116 55 M CB -0.440 32.287 32.600 0.211 0.000 1.348 55 M HN 0.119 nan 8.290 nan 0.000 0.407 56 R N 0.493 121.170 120.500 0.295 0.000 2.091 56 R HA -0.166 4.409 4.340 0.391 0.000 0.238 56 R C 2.223 178.723 176.300 0.332 0.000 1.136 56 R CA 1.734 58.010 56.100 0.294 0.000 0.959 56 R CB -0.077 30.445 30.300 0.370 0.000 0.856 56 R HN 0.335 nan 8.270 nan 0.000 0.437 57 R N -0.811 119.917 120.500 0.380 0.000 2.081 57 R HA -0.140 4.434 4.340 0.391 0.000 0.235 57 R C 2.275 178.676 176.300 0.168 0.000 1.131 57 R CA 1.726 57.987 56.100 0.269 0.000 0.960 57 R CB -0.472 29.864 30.300 0.060 0.000 0.856 57 R HN 0.215 nan 8.270 nan 0.000 0.436 58 F N 1.397 121.438 119.950 0.151 0.000 2.102 58 F HA -0.233 4.530 4.527 0.392 0.000 0.298 58 F C 2.905 178.817 175.800 0.187 0.000 1.105 58 F CA 1.635 59.733 58.000 0.163 0.000 1.239 58 F CB -0.400 38.663 39.000 0.104 0.000 0.991 58 F HN 0.084 nan 8.300 nan 0.000 0.474 59 Q N 0.071 120.059 119.800 0.313 0.000 2.096 59 Q HA -0.263 4.312 4.340 0.391 0.000 0.204 59 Q C 2.156 178.223 176.000 0.112 0.000 0.982 59 Q CA 1.765 57.676 55.803 0.180 0.000 0.850 59 Q CB -0.169 28.634 28.738 0.108 0.000 0.901 59 Q HN 0.510 nan 8.270 nan 0.000 0.422 60 Q N -0.762 119.108 119.800 0.116 0.000 2.234 60 Q HA -0.125 4.450 4.340 0.391 0.000 0.206 60 Q C 1.509 177.540 176.000 0.050 0.000 0.980 60 Q CA 1.137 56.984 55.803 0.075 0.000 0.869 60 Q CB -0.041 28.763 28.738 0.110 0.000 0.912 60 Q HN 0.369 nan 8.270 nan 0.000 0.436 61 A N -0.073 122.786 122.820 0.066 0.000 2.278 61 A HA 0.352 4.907 4.320 0.391 0.000 0.212 61 A C 1.298 178.810 177.584 -0.121 0.000 1.213 61 A CA 0.630 52.682 52.037 0.024 0.000 0.840 61 A CB -0.210 18.842 19.000 0.086 0.000 0.866 61 A HN 0.432 nan 8.150 nan 0.000 0.489 62 G N -0.884 107.844 108.800 -0.120 0.000 2.132 62 G HA2 -0.192 4.003 3.960 0.391 0.000 0.234 62 G HA3 -0.192 4.003 3.960 0.391 0.000 0.234 62 G C 0.003 174.721 174.900 -0.303 0.000 0.989 62 G CA 0.219 45.193 45.100 -0.211 0.000 0.676 62 G HN 0.691 nan 8.290 nan 0.000 0.522 63 H N -0.580 118.554 119.070 0.107 0.000 2.544 63 H HA 0.550 5.341 4.556 0.392 0.000 0.342 63 H C 0.413 175.791 175.328 0.083 0.000 1.185 63 H CA -0.527 55.591 56.048 0.116 0.000 1.264 63 H CB 1.255 31.135 29.762 0.197 0.000 1.607 63 H HN 0.236 nan 8.280 nan 0.000 0.550 64 R N 2.591 123.206 120.500 0.191 0.000 2.215 64 R HA 0.249 4.823 4.340 0.391 0.000 0.336 64 R C -2.746 173.602 176.300 0.080 0.000 0.996 64 R CA -1.662 54.495 56.100 0.094 0.000 0.847 64 R CB 0.732 31.070 30.300 0.064 0.000 1.127 64 R HN 0.384 nan 8.270 nan 0.000 0.465 65 P HA 0.291 nan 4.420 nan 0.000 0.292 65 P C -0.794 176.544 177.300 0.064 0.000 1.283 65 P CA -0.415 62.722 63.100 0.061 0.000 0.835 65 P CB 1.643 33.386 31.700 0.073 0.000 1.017 66 I N 2.061 122.703 120.570 0.119 0.000 2.410 66 I HA 0.446 4.851 4.170 0.391 0.000 0.286 66 I C 0.226 176.494 176.117 0.251 0.000 1.009 66 I CA -0.925 60.473 61.300 0.164 0.000 1.111 66 I CB 1.817 39.907 38.000 0.150 0.000 1.262 66 I HN 0.305 nan 8.210 nan 0.000 0.443 67 A N 7.439 130.416 122.820 0.262 0.000 2.269 67 A HA 0.608 5.163 4.320 0.391 0.000 0.302 67 A C -0.792 177.010 177.584 0.362 0.000 1.266 67 A CA -0.334 51.921 52.037 0.362 0.000 0.894 67 A CB 0.507 19.672 19.000 0.275 0.000 1.147 67 A HN 0.701 nan 8.150 nan 0.000 0.537 68 L N 4.492 125.977 121.223 0.437 0.000 2.280 68 L HA 0.538 5.113 4.340 0.391 0.000 0.287 68 L C -0.689 176.389 176.870 0.346 0.000 1.023 68 L CA -0.350 54.699 54.840 0.348 0.000 0.819 68 L CB 1.520 43.793 42.059 0.356 0.000 1.212 68 L HN 0.410 nan 8.230 nan 0.000 0.420 69 V N 4.826 124.883 119.914 0.239 0.000 2.432 69 V HA 0.291 4.646 4.120 0.391 0.000 0.271 69 V C 1.182 177.358 176.094 0.137 0.000 1.046 69 V CA -0.126 62.292 62.300 0.198 0.000 0.945 69 V CB 1.069 32.973 31.823 0.134 0.000 0.992 69 V HN 0.928 nan 8.190 nan 0.000 0.471 70 G N 3.680 112.577 108.800 0.162 0.000 3.197 70 G HA2 0.272 4.467 3.960 0.391 0.000 0.257 70 G HA3 0.272 4.467 3.960 0.391 0.000 0.257 70 G C 1.113 176.076 174.900 0.106 0.000 0.835 70 G CA 0.304 45.480 45.100 0.128 0.000 2.001 70 G HN 0.964 nan 8.290 nan 0.000 0.625 71 G N 1.045 109.883 108.800 0.065 0.000 2.418 71 G HA2 -0.005 4.190 3.960 0.391 0.000 0.217 71 G HA3 -0.005 4.190 3.960 0.391 0.000 0.217 71 G C 1.772 176.755 174.900 0.138 0.000 1.158 71 G CA 1.401 46.541 45.100 0.066 0.000 0.771 71 G HN 0.656 nan 8.290 nan 0.000 0.545 72 A N 0.819 123.723 122.820 0.141 0.000 1.835 72 A HA 0.060 4.614 4.320 0.391 0.000 0.213 72 A C 2.658 180.276 177.584 0.056 0.000 1.210 72 A CA 2.546 54.659 52.037 0.125 0.000 0.605 72 A CB -1.171 17.775 19.000 -0.089 0.000 0.860 72 A HN 0.467 nan 8.150 nan 0.000 0.447 73 T N -1.991 112.573 114.554 0.016 0.000 2.849 73 T HA -0.041 4.544 4.350 0.391 0.000 0.270 73 T C 1.758 176.605 174.700 0.246 0.000 1.066 73 T CA 1.505 63.639 62.100 0.057 0.000 1.130 73 T CB -0.874 67.972 68.868 -0.037 0.000 0.864 73 T HN 0.480 nan 8.240 nan 0.000 0.481 74 G N 0.933 109.853 108.800 0.201 0.000 2.559 74 G HA2 0.075 4.270 3.960 0.391 0.000 0.216 74 G HA3 0.075 4.270 3.960 0.391 0.000 0.216 74 G C 1.344 176.345 174.900 0.168 0.000 1.126 74 G CA 0.192 45.417 45.100 0.209 0.000 0.778 74 G HN 0.546 nan 8.290 nan 0.000 0.543 75 L N -0.001 121.301 121.223 0.131 0.000 2.567 75 L HA 0.215 4.790 4.340 0.391 0.000 0.225 75 L C 1.865 178.792 176.870 0.096 0.000 1.119 75 L CA -0.131 54.764 54.840 0.091 0.000 0.871 75 L CB 0.057 42.162 42.059 0.076 0.000 1.036 75 L HN 0.129 nan 8.230 nan 0.000 0.459 76 I N -0.795 119.860 120.570 0.141 0.000 3.366 76 I HA 0.299 4.703 4.170 0.391 0.000 0.267 76 I C 1.001 177.231 176.117 0.188 0.000 1.149 76 I CA 0.822 62.217 61.300 0.158 0.000 1.436 76 I CB -0.875 37.221 38.000 0.161 0.000 1.379 76 I HN 0.122 nan 8.210 nan 0.000 0.460 77 G N 2.978 111.927 108.800 0.250 0.000 3.307 77 G HA2 -0.162 4.032 3.960 0.391 0.000 0.686 77 G HA3 -0.162 4.032 3.960 0.391 0.000 0.686 77 G C -0.626 174.112 174.900 -0.269 0.000 0.983 77 G CA -0.485 44.645 45.100 0.049 0.000 0.804 77 G HN 0.270 nan 8.290 nan 0.000 0.531 78 D N 3.439 123.383 120.400 -0.760 0.000 2.325 78 D HA 0.422 5.297 4.640 0.391 0.000 0.251 78 D C 0.048 176.103 176.300 -0.409 0.000 1.196 78 D CA -1.890 51.445 54.000 -1.109 0.000 0.866 78 D CB 1.362 41.451 40.800 -1.185 0.000 1.101 78 D HN 0.156 nan 8.370 nan 0.000 0.476 79 P HA -0.056 nan 4.420 nan 0.000 0.225 79 P C 0.077 177.327 177.300 -0.084 0.000 1.156 79 P CA 0.006 63.044 63.100 -0.104 0.000 0.787 79 P CB 0.229 31.908 31.700 -0.035 0.000 0.802 80 S N 0.326 115.959 115.700 -0.110 0.000 2.626 80 S HA 0.248 4.952 4.470 0.391 0.000 0.303 80 S C 1.609 176.182 174.600 -0.045 0.000 1.256 80 S CA 1.057 59.221 58.200 -0.060 0.000 1.069 80 S CB -0.932 62.233 63.200 -0.059 0.000 0.807 80 S HN 0.516 nan 8.310 nan 0.000 0.500 81 G N 3.312 112.101 108.800 -0.018 0.000 2.166 81 G HA2 -0.275 3.920 3.960 0.391 0.000 0.260 81 G HA3 -0.275 3.920 3.960 0.391 0.000 0.260 81 G C -0.215 174.678 174.900 -0.012 0.000 0.986 81 G CA 0.411 45.504 45.100 -0.011 0.000 0.683 81 G HN 0.618 nan 8.290 nan 0.000 0.527 82 K N -0.376 120.014 120.400 -0.016 0.000 2.292 82 K HA 0.461 5.016 4.320 0.391 0.000 0.257 82 K C 0.904 177.502 176.600 -0.003 0.000 0.940 82 K CA -0.834 55.446 56.287 -0.011 0.000 0.811 82 K CB 1.607 34.095 32.500 -0.019 0.000 1.120 82 K HN 0.081 nan 8.250 nan 0.000 0.428 83 K N 0.448 120.849 120.400 0.001 0.000 2.361 83 K HA 0.099 4.654 4.320 0.391 0.000 0.196 83 K C 0.236 176.842 176.600 0.009 0.000 1.039 83 K CA 0.419 56.709 56.287 0.005 0.000 1.001 83 K CB 0.504 33.006 32.500 0.004 0.000 0.795 83 K HN 0.281 nan 8.250 nan 0.000 0.495 84 S N 0.800 116.506 115.700 0.010 0.000 2.542 84 S HA 0.167 4.872 4.470 0.391 0.000 0.293 84 S C -0.959 173.652 174.600 0.017 0.000 1.089 84 S CA -0.855 57.354 58.200 0.015 0.000 0.961 84 S CB 2.264 65.474 63.200 0.015 0.000 1.062 84 S HN 0.123 nan 8.310 nan 0.000 0.483 85 E N 1.874 122.088 120.200 0.024 0.000 2.413 85 E HA 0.108 4.693 4.350 0.391 0.000 0.263 85 E C -0.229 176.390 176.600 0.032 0.000 1.015 85 E CA 0.229 56.647 56.400 0.030 0.000 0.916 85 E CB 0.476 30.198 29.700 0.037 0.000 0.947 85 E HN 0.212 nan 8.360 nan 0.000 0.440 86 R N 1.811 122.332 120.500 0.035 0.000 2.674 86 R HA 0.418 4.992 4.340 0.391 0.000 0.266 86 R C -0.466 175.867 176.300 0.054 0.000 1.016 86 R CA -0.607 55.520 56.100 0.045 0.000 1.062 86 R CB 1.014 31.343 30.300 0.048 0.000 1.142 86 R HN 0.779 nan 8.270 nan 0.000 0.517 87 T N -0.969 113.622 114.554 0.063 0.000 2.889 87 T HA 0.415 5.000 4.350 0.391 0.000 0.291 87 T C 0.783 175.527 174.700 0.073 0.000 0.995 87 T CA -0.741 61.397 62.100 0.062 0.000 1.092 87 T CB 0.670 69.574 68.868 0.060 0.000 0.954 87 T HN 0.266 nan 8.240 nan 0.000 0.506 88 L N 3.071 124.330 121.223 0.060 0.000 2.410 88 L HA 0.241 4.816 4.340 0.391 0.000 0.273 88 L C 0.656 177.554 176.870 0.046 0.000 1.152 88 L CA -0.353 54.522 54.840 0.057 0.000 0.855 88 L CB 0.054 42.140 42.059 0.046 0.000 1.129 88 L HN 0.767 nan 8.230 nan 0.000 0.463 89 N N 1.373 120.101 118.700 0.047 0.000 2.495 89 N HA 0.538 5.513 4.740 0.391 0.000 0.280 89 N C -0.271 175.202 175.510 -0.061 0.000 1.168 89 N CA -0.618 52.427 53.050 -0.008 0.000 0.978 89 N CB 1.188 39.668 38.487 -0.011 0.000 1.191 89 N HN 0.691 nan 8.380 nan 0.000 0.497 90 A N 0.273 123.017 122.820 -0.126 0.000 2.332 90 A HA 0.139 4.694 4.320 0.391 0.000 0.258 90 A C 1.249 178.736 177.584 -0.161 0.000 1.087 90 A CA -0.561 51.400 52.037 -0.126 0.000 0.802 90 A CB 0.428 19.346 19.000 -0.136 0.000 1.042 90 A HN 0.596 nan 8.150 nan 0.000 0.489 91 K N 0.861 121.185 120.400 -0.127 0.000 2.063 91 K HA -0.114 4.441 4.320 0.391 0.000 0.208 91 K C 2.556 179.036 176.600 -0.201 0.000 1.048 91 K CA 2.212 58.411 56.287 -0.148 0.000 0.928 91 K CB -1.249 31.179 32.500 -0.120 0.000 0.713 91 K HN 0.980 nan 8.250 nan 0.000 0.442 92 E N 0.873 120.958 120.200 -0.191 0.000 2.051 92 E HA -0.208 4.377 4.350 0.391 0.000 0.192 92 E C 2.216 178.636 176.600 -0.299 0.000 0.991 92 E CA 2.053 58.330 56.400 -0.204 0.000 0.799 92 E CB -1.627 27.977 29.700 -0.160 0.000 0.748 92 E HN 0.636 nan 8.360 nan 0.000 0.449 93 T N 0.438 114.752 114.554 -0.400 0.000 2.622 93 T HA -0.150 4.435 4.350 0.391 0.000 0.266 93 T C 2.200 176.382 174.700 -0.865 0.000 1.047 93 T CA 1.818 63.469 62.100 -0.748 0.000 1.159 93 T CB -0.525 67.855 68.868 -0.813 0.000 0.863 93 T HN 0.257 nan 8.240 nan 0.000 0.422 94 V N 1.315 120.908 119.914 -0.535 0.000 2.287 94 V HA -0.218 4.137 4.120 0.391 0.000 0.248 94 V C 2.556 178.572 176.094 -0.129 0.000 1.053 94 V CA 2.001 64.170 62.300 -0.218 0.000 1.027 94 V CB -0.645 31.131 31.823 -0.079 0.000 0.646 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 E N -0.154 119.927 120.200 -0.198 0.000 2.070 95 E HA -0.259 4.326 4.350 0.391 0.000 0.197 95 E C 2.243 178.782 176.600 -0.103 0.000 1.004 95 E CA 1.534 57.832 56.400 -0.169 0.000 0.805 95 E CB -0.287 29.290 29.700 -0.206 0.000 0.744 95 E HN 0.596 nan 8.360 nan 0.000 0.451 96 A N 0.260 122.996 122.820 -0.141 0.000 1.898 96 A HA -0.163 4.392 4.320 0.391 0.000 0.216 96 A C 1.727 179.371 177.584 0.100 0.000 1.181 96 A CA 1.173 53.170 52.037 -0.066 0.000 0.620 96 A CB -0.814 18.102 19.000 -0.140 0.000 0.819 96 A HN 0.437 nan 8.150 nan 0.000 0.442 97 W N 0.669 121.947 121.300 -0.038 0.000 2.436 97 W HA 0.003 4.897 4.660 0.389 0.000 0.284 97 W C 2.555 179.061 176.519 -0.021 0.000 1.225 97 W CA 0.723 58.052 57.345 -0.027 0.000 1.271 97 W CB -1.337 28.117 29.460 -0.010 0.000 1.114 97 W HN 0.337 nan 8.180 nan 0.000 0.559 98 S N 0.500 116.321 115.700 0.203 0.000 2.382 98 S HA -0.123 4.582 4.470 0.391 0.000 0.228 98 S C 2.098 176.741 174.600 0.072 0.000 1.027 98 S CA 1.520 59.789 58.200 0.114 0.000 0.991 98 S CB -0.635 62.600 63.200 0.058 0.000 0.823 98 S HN 0.207 nan 8.310 nan 0.000 0.469 99 A N 2.256 125.110 122.820 0.057 0.000 1.902 99 A HA -0.095 4.460 4.320 0.391 0.000 0.217 99 A C 2.204 179.806 177.584 0.029 0.000 1.181 99 A CA 0.993 53.048 52.037 0.030 0.000 0.623 99 A CB -0.345 18.665 19.000 0.016 0.000 0.818 99 A HN 0.318 nan 8.150 nan 0.000 0.443 100 R N -0.472 120.057 120.500 0.047 0.000 2.066 100 R HA 0.015 4.590 4.340 0.391 0.000 0.232 100 R C 2.083 178.387 176.300 0.007 0.000 1.131 100 R CA 1.354 57.469 56.100 0.026 0.000 0.955 100 R CB -0.770 29.549 30.300 0.033 0.000 0.851 100 R HN 0.574 nan 8.270 nan 0.000 0.432 101 I N 1.390 121.968 120.570 0.013 0.000 2.208 101 I HA -0.322 4.083 4.170 0.391 0.000 0.245 101 I C 2.776 178.880 176.117 -0.022 0.000 1.097 101 I CA 1.388 62.675 61.300 -0.022 0.000 1.363 101 I CB -0.304 37.694 38.000 -0.002 0.000 1.051 101 I HN 0.200 nan 8.210 nan 0.000 0.413 102 K N 1.152 121.559 120.400 0.011 0.000 2.063 102 K HA -0.270 4.285 4.320 0.391 0.000 0.208 102 K C 2.235 178.838 176.600 0.006 0.000 1.048 102 K CA 2.191 58.489 56.287 0.020 0.000 0.928 102 K CB -0.141 32.374 32.500 0.026 0.000 0.713 102 K HN 0.393 nan 8.250 nan 0.000 0.442 103 E N 1.230 121.426 120.200 -0.006 0.000 2.031 103 E HA -0.256 4.329 4.350 0.391 0.000 0.193 103 E C 1.866 178.460 176.600 -0.010 0.000 0.994 103 E CA 1.810 58.197 56.400 -0.020 0.000 0.800 103 E CB -0.838 28.848 29.700 -0.024 0.000 0.752 103 E HN 0.696 nan 8.360 nan 0.000 0.447 104 Q N -0.170 119.633 119.800 0.005 0.000 2.124 104 Q HA 0.020 4.595 4.340 0.391 0.000 0.202 104 Q C 2.541 178.628 176.000 0.144 0.000 0.977 104 Q CA 1.308 57.143 55.803 0.053 0.000 0.850 104 Q CB -0.247 28.538 28.738 0.079 0.000 0.901 104 Q HN 0.515 nan 8.270 nan 0.000 0.429 105 L N 0.230 121.493 121.223 0.066 0.000 1.994 105 L HA -0.150 4.424 4.340 0.391 0.000 0.208 105 L C 2.488 179.494 176.870 0.226 0.000 1.071 105 L CA 1.275 56.166 54.840 0.086 0.000 0.745 105 L CB -1.025 40.980 42.059 -0.091 0.000 0.892 105 L HN 0.383 nan 8.230 nan 0.000 0.431 106 G N -0.073 108.834 108.800 0.179 0.000 2.517 106 G HA2 -0.294 3.901 3.960 0.391 0.000 0.222 106 G HA3 -0.294 3.901 3.960 0.391 0.000 0.222 106 G C 1.635 176.648 174.900 0.188 0.000 1.109 106 G CA 0.814 46.069 45.100 0.258 0.000 0.746 106 G HN 0.380 nan 8.290 nan 0.000 0.576 107 R N -0.629 119.850 120.500 -0.036 0.000 2.096 107 R HA -0.023 4.552 4.340 0.391 0.000 0.235 107 R C 2.119 178.204 176.300 -0.358 0.000 1.127 107 R CA 1.327 57.245 56.100 -0.304 0.000 0.968 107 R CB -0.457 29.393 30.300 -0.749 0.000 0.861 107 R HN 0.468 nan 8.270 nan 0.000 0.440 108 F N 0.594 120.575 119.950 0.051 0.000 2.615 108 F HA 0.173 4.935 4.527 0.392 0.000 0.297 108 F C 0.926 176.748 175.800 0.036 0.000 1.124 108 F CA 0.263 58.289 58.000 0.042 0.000 1.451 108 F CB 0.096 39.126 39.000 0.051 0.000 1.103 108 F HN -0.152 nan 8.300 nan 0.000 0.569 109 L N -0.782 120.546 121.223 0.174 0.000 2.303 109 L HA 0.445 5.020 4.340 0.391 0.000 0.266 109 L C -0.888 175.947 176.870 -0.058 0.000 1.011 109 L CA -1.210 53.638 54.840 0.014 0.000 0.818 109 L CB 1.292 43.288 42.059 -0.103 0.000 1.326 109 L HN -0.303 nan 8.230 nan 0.000 0.435 110 D N -0.570 119.716 120.400 -0.190 0.000 2.233 110 D HA 0.338 5.213 4.640 0.391 0.000 0.240 110 D C -0.198 175.894 176.300 -0.346 0.000 1.074 110 D CA -0.078 53.841 54.000 -0.135 0.000 0.838 110 D CB 1.045 41.809 40.800 -0.060 0.000 1.124 110 D HN 0.278 nan 8.370 nan 0.000 0.475 111 F N 1.656 121.618 119.950 0.021 0.000 2.720 111 F HA 0.231 4.992 4.527 0.391 0.000 0.301 111 F C 2.422 178.232 175.800 0.016 0.000 1.103 111 F CA 0.435 58.448 58.000 0.022 0.000 1.291 111 F CB 0.171 39.182 39.000 0.017 0.000 1.086 111 F HN 0.533 nan 8.300 nan 0.000 0.592 112 E N 1.271 121.559 120.200 0.148 0.000 2.250 112 E HA 0.406 4.991 4.350 0.391 0.000 0.192 112 E C 1.300 177.929 176.600 0.048 0.000 0.986 112 E CA 0.528 56.981 56.400 0.089 0.000 0.849 112 E CB -0.647 29.095 29.700 0.069 0.000 0.797 112 E HN 0.252 nan 8.360 nan 0.000 0.482 113 A N 1.227 124.063 122.820 0.026 0.000 2.531 113 A HA 0.389 4.944 4.320 0.391 0.000 0.236 113 A C 0.011 177.603 177.584 0.012 0.000 1.062 113 A CA 0.612 52.654 52.037 0.008 0.000 0.760 113 A CB -0.035 18.958 19.000 -0.012 0.000 0.995 113 A HN 0.430 nan 8.150 nan 0.000 0.501 114 D N 0.600 121.006 120.400 0.009 0.000 2.256 114 D HA 0.528 5.403 4.640 0.391 0.000 0.240 114 D C 0.959 177.262 176.300 0.004 0.000 1.062 114 D CA 0.755 54.761 54.000 0.011 0.000 0.832 114 D CB 0.884 41.691 40.800 0.012 0.000 1.135 114 D HN 1.044 nan 8.370 nan 0.000 0.484 115 G N 4.111 112.914 108.800 0.005 0.000 2.611 115 G HA2 -0.254 3.940 3.960 0.391 0.000 0.208 115 G HA3 -0.254 3.940 3.960 0.391 0.000 0.208 115 G C 0.414 175.315 174.900 0.002 0.000 1.201 115 G CA 0.192 45.292 45.100 0.001 0.000 0.739 115 G HN 0.873 nan 8.290 nan 0.000 0.528 116 N N 1.187 119.885 118.700 -0.003 0.000 2.571 116 N HA 0.297 5.272 4.740 0.391 0.000 0.298 116 N C -2.878 172.618 175.510 -0.022 0.000 1.671 116 N CA -0.876 52.173 53.050 -0.002 0.000 0.900 116 N CB 1.361 39.849 38.487 0.001 0.000 1.365 116 N HN 0.453 nan 8.380 nan 0.000 0.493 117 P HA 0.209 nan 4.420 nan 0.000 0.275 117 P C 0.063 177.285 177.300 -0.129 0.000 1.228 117 P CA -0.087 62.967 63.100 -0.076 0.000 0.786 117 P CB 1.322 33.022 31.700 -0.000 0.000 0.927 118 A N 3.815 126.426 122.820 -0.348 0.000 2.310 118 A HA 0.367 4.921 4.320 0.391 0.000 0.260 118 A C 0.238 177.738 177.584 -0.140 0.000 1.112 118 A CA 0.027 51.856 52.037 -0.346 0.000 0.804 118 A CB 0.132 18.736 19.000 -0.660 0.000 1.081 118 A HN 0.562 nan 8.150 nan 0.000 0.499 119 K N -0.168 120.251 120.400 0.032 0.000 2.501 119 K HA 0.541 5.096 4.320 0.391 0.000 0.252 119 K C -1.643 175.103 176.600 0.242 0.000 0.934 119 K CA -0.278 56.127 56.287 0.197 0.000 0.797 119 K CB 2.029 34.612 32.500 0.139 0.000 1.270 119 K HN 0.602 nan 8.250 nan 0.000 0.431 120 I N 3.120 123.868 120.570 0.298 0.000 2.404 120 I HA 0.376 4.780 4.170 0.391 0.000 0.293 120 I C -0.294 175.944 176.117 0.202 0.000 0.992 120 I CA -0.687 60.765 61.300 0.253 0.000 1.149 120 I CB 1.572 39.714 38.000 0.238 0.000 1.315 120 I HN 0.372 nan 8.210 nan 0.000 0.446 121 K N 4.160 124.682 120.400 0.204 0.000 2.444 121 K HA 0.464 5.019 4.320 0.391 0.000 0.252 121 K C -0.971 175.713 176.600 0.140 0.000 0.993 121 K CA -1.076 55.331 56.287 0.201 0.000 0.847 121 K CB 2.425 35.097 32.500 0.287 0.000 1.340 121 K HN 0.365 nan 8.250 nan 0.000 0.446 122 N N 1.560 120.293 118.700 0.054 0.000 2.410 122 N HA 0.066 5.040 4.740 0.391 0.000 0.287 122 N C -0.234 175.028 175.510 -0.413 0.000 1.044 122 N CA -0.383 52.627 53.050 -0.066 0.000 0.881 122 N CB 1.110 39.597 38.487 0.001 0.000 1.405 122 N HN 0.634 nan 8.380 nan 0.000 0.490 123 N N 3.041 121.381 118.700 -0.599 0.000 2.573 123 N HA -0.158 4.817 4.740 0.391 0.000 0.187 123 N C 1.174 176.128 175.510 -0.927 0.000 1.107 123 N CA 0.657 52.921 53.050 -1.311 0.000 0.918 123 N CB -0.444 37.596 38.487 -0.745 0.000 0.966 123 N HN 0.578 nan 8.380 nan 0.000 0.448 124 Y N 1.399 121.395 120.300 -0.508 0.000 2.224 124 Y HA -0.149 4.636 4.550 0.391 0.000 0.289 124 Y C 1.174 176.925 175.900 -0.248 0.000 1.146 124 Y CA 1.619 59.543 58.100 -0.294 0.000 1.182 124 Y CB -0.160 38.204 38.460 -0.160 0.000 0.983 124 Y HN -0.004 nan 8.280 nan 0.000 0.524 125 D N -0.774 119.502 120.400 -0.207 0.000 2.182 125 D HA -0.216 4.659 4.640 0.391 0.000 0.201 125 D C 1.510 177.834 176.300 0.040 0.000 0.986 125 D CA 1.924 55.901 54.000 -0.038 0.000 0.847 125 D CB -0.624 40.239 40.800 0.105 0.000 0.942 125 D HN 0.775 nan 8.370 nan 0.000 0.467 126 W N -0.707 120.581 121.300 -0.019 0.000 2.865 126 W HA 0.425 5.317 4.660 0.387 0.000 0.300 126 W C 1.472 178.019 176.519 0.046 0.000 1.096 126 W CA -0.331 57.032 57.345 0.029 0.000 1.524 126 W CB -0.447 29.042 29.460 0.048 0.000 0.991 126 W HN -0.213 nan 8.180 nan 0.000 0.571 127 I N 1.389 121.803 120.570 -0.260 0.000 2.927 127 I HA 0.188 4.593 4.170 0.391 0.000 0.268 127 I C 2.667 178.568 176.117 -0.360 0.000 1.153 127 I CA 1.047 62.233 61.300 -0.191 0.000 1.459 127 I CB -0.860 37.008 38.000 -0.220 0.000 1.149 127 I HN 0.155 nan 8.210 nan 0.000 0.443 128 G N 3.258 111.621 108.800 -0.728 0.000 2.631 128 G HA2 -0.229 3.965 3.960 0.391 0.000 0.219 128 G HA3 -0.229 3.965 3.960 0.391 0.000 0.219 128 G C -0.447 174.205 174.900 -0.412 0.000 1.214 128 G CA 1.101 45.571 45.100 -1.049 0.000 0.785 128 G HN 0.319 nan 8.290 nan 0.000 0.596 129 P HA 0.204 nan 4.420 nan 0.000 0.249 129 P C 0.132 177.407 177.300 -0.041 0.000 1.241 129 P CA -0.192 62.854 63.100 -0.089 0.000 0.781 129 P CB 0.015 31.697 31.700 -0.030 0.000 1.088 130 L N 2.530 123.720 121.223 -0.055 0.000 2.290 130 L HA 0.229 4.803 4.340 0.391 0.000 0.284 130 L C 0.316 177.167 176.870 -0.032 0.000 1.078 130 L CA -0.518 54.312 54.840 -0.018 0.000 0.815 130 L CB 0.276 42.326 42.059 -0.015 0.000 1.162 130 L HN -0.069 nan 8.230 nan 0.000 0.435 131 D N 3.634 124.036 120.400 0.005 0.000 2.304 131 D HA -0.018 4.857 4.640 0.391 0.000 0.247 131 D C 1.110 177.439 176.300 0.048 0.000 1.089 131 D CA -0.451 53.558 54.000 0.015 0.000 0.910 131 D CB 1.774 42.587 40.800 0.023 0.000 1.199 131 D HN 0.404 nan 8.370 nan 0.000 0.426 132 V N 3.085 123.027 119.914 0.046 0.000 2.282 132 V HA -0.296 4.059 4.120 0.391 0.000 0.249 132 V C 2.362 178.545 176.094 0.149 0.000 1.057 132 V CA 1.553 63.915 62.300 0.102 0.000 1.032 132 V CB -0.535 31.330 31.823 0.070 0.000 0.645 132 V HN 0.626 nan 8.190 nan 0.000 0.447 133 I N -0.435 120.188 120.570 0.089 0.000 2.151 133 I HA -0.290 4.115 4.170 0.391 0.000 0.243 133 I C 2.462 178.612 176.117 0.055 0.000 1.080 133 I CA 2.297 63.636 61.300 0.065 0.000 1.339 133 I CB -0.797 37.226 38.000 0.039 0.000 1.039 133 I HN 0.368 nan 8.210 nan 0.000 0.409 134 T N 0.793 115.382 114.554 0.058 0.000 2.746 134 T HA -0.207 4.378 4.350 0.391 0.000 0.267 134 T C 1.640 176.350 174.700 0.017 0.000 1.039 134 T CA 1.425 63.546 62.100 0.035 0.000 1.142 134 T CB -0.444 68.448 68.868 0.040 0.000 0.866 134 T HN 0.273 nan 8.240 nan 0.000 0.444 135 F N 1.835 121.735 119.950 -0.084 0.000 2.075 135 F HA -0.021 4.727 4.527 0.368 0.000 0.297 135 F C 1.938 177.706 175.800 -0.053 0.000 1.113 135 F CA 1.204 59.131 58.000 -0.122 0.000 1.218 135 F CB -0.532 38.394 39.000 -0.123 0.000 0.984 135 F HN 0.029 nan 8.300 nan 0.000 0.472 136 L N -0.228 120.984 121.223 -0.019 0.000 2.083 136 L HA -0.187 4.388 4.340 0.391 0.000 0.209 136 L C 2.614 179.399 176.870 -0.142 0.000 1.083 136 L CA 1.446 56.239 54.840 -0.078 0.000 0.752 136 L CB -0.600 41.517 42.059 0.096 0.000 0.899 136 L HN 0.107 nan 8.230 nan 0.000 0.433 137 R N -0.373 120.063 120.500 -0.107 0.000 2.057 137 R HA -0.069 4.506 4.340 0.391 0.000 0.224 137 R C 1.900 178.108 176.300 -0.153 0.000 1.136 137 R CA 1.201 57.234 56.100 -0.111 0.000 0.968 137 R CB -0.201 30.063 30.300 -0.060 0.000 0.863 137 R HN 0.229 nan 8.270 nan 0.000 0.433 138 D N -0.188 120.140 120.400 -0.120 0.000 2.183 138 D HA -0.066 4.808 4.640 0.391 0.000 0.203 138 D C 1.758 178.046 176.300 -0.020 0.000 0.969 138 D CA 0.945 54.912 54.000 -0.055 0.000 0.842 138 D CB 0.258 41.058 40.800 0.001 0.000 0.957 138 D HN 0.024 nan 8.370 nan 0.000 0.484 139 V N -0.132 119.669 119.914 -0.188 0.000 2.599 139 V HA 0.154 4.508 4.120 0.391 0.000 0.237 139 V C 2.461 178.518 176.094 -0.061 0.000 1.081 139 V CA 1.183 63.413 62.300 -0.116 0.000 1.107 139 V CB -0.756 30.816 31.823 -0.418 0.000 0.808 139 V HN 0.152 nan 8.190 nan 0.000 0.486 140 G N 0.268 108.887 108.800 -0.302 0.000 2.469 140 G HA2 -0.338 3.857 3.960 0.391 0.000 0.220 140 G HA3 -0.338 3.857 3.960 0.391 0.000 0.220 140 G C 1.542 176.413 174.900 -0.047 0.000 1.136 140 G CA 1.394 46.420 45.100 -0.122 0.000 0.759 140 G HN 0.383 nan 8.290 nan 0.000 0.562 141 K N 0.208 120.485 120.400 -0.205 0.000 2.209 141 K HA -0.077 4.477 4.320 0.391 0.000 0.204 141 K C 2.082 178.469 176.600 -0.355 0.000 1.048 141 K CA 0.777 56.892 56.287 -0.286 0.000 0.940 141 K CB -0.298 31.981 32.500 -0.368 0.000 0.729 141 K HN 0.425 nan 8.250 nan 0.000 0.451 142 H N -1.526 117.447 119.070 -0.161 0.000 2.546 142 H HA 0.052 4.841 4.556 0.390 0.000 0.277 142 H C -0.266 174.672 175.328 -0.651 0.000 1.004 142 H CA 0.560 56.361 56.048 -0.413 0.000 1.231 142 H CB 0.034 29.455 29.762 -0.568 0.000 1.382 142 H HN 0.007 nan 8.280 nan 0.000 0.580 143 F N 0.656 120.587 119.950 -0.032 0.000 2.507 143 F HA 0.249 5.013 4.527 0.395 0.000 0.325 143 F C 0.517 176.336 175.800 0.030 0.000 1.116 143 F CA -1.058 56.928 58.000 -0.023 0.000 0.930 143 F CB 1.490 40.500 39.000 0.015 0.000 1.146 143 F HN -0.196 nan 8.300 nan 0.000 0.447 144 S N 1.245 117.082 115.700 0.228 0.000 2.616 144 S HA 0.386 5.091 4.470 0.391 0.000 0.277 144 S C 0.652 175.427 174.600 0.292 0.000 1.234 144 S CA -0.782 57.539 58.200 0.203 0.000 1.028 144 S CB 1.642 64.932 63.200 0.150 0.000 0.988 144 S HN 0.419 nan 8.310 nan 0.000 0.522 145 V N 2.352 122.425 119.914 0.264 0.000 2.626 145 V HA -0.133 4.221 4.120 0.391 0.000 0.252 145 V C 2.497 178.769 176.094 0.298 0.000 1.067 145 V CA 2.116 64.613 62.300 0.328 0.000 1.081 145 V CB -1.509 30.478 31.823 0.274 0.000 0.686 145 V HN 1.003 nan 8.190 nan 0.000 0.468 146 N N -0.955 117.885 118.700 0.235 0.000 2.270 146 N HA -0.206 4.768 4.740 0.391 0.000 0.181 146 N C 1.951 177.589 175.510 0.214 0.000 1.016 146 N CA 1.029 54.194 53.050 0.191 0.000 0.870 146 N CB -0.110 38.467 38.487 0.149 0.000 0.979 146 N HN 0.598 nan 8.380 nan 0.000 0.431 147 Y N 1.101 121.487 120.300 0.143 0.000 2.220 147 Y HA -0.024 4.752 4.550 0.377 0.000 0.291 147 Y C 2.021 178.005 175.900 0.141 0.000 1.129 147 Y CA 1.473 59.657 58.100 0.140 0.000 1.161 147 Y CB -0.079 38.480 38.460 0.165 0.000 0.997 147 Y HN 0.067 nan 8.280 nan 0.000 0.522 148 M N -0.850 118.843 119.600 0.154 0.000 2.254 148 M HA -0.183 4.532 4.480 0.391 0.000 0.265 148 M C 1.946 178.321 176.300 0.126 0.000 1.066 148 M CA 1.181 56.494 55.300 0.022 0.000 1.123 148 M CB -0.235 32.344 32.600 -0.036 0.000 1.388 148 M HN 0.272 nan 8.290 nan 0.000 0.425 149 M N 0.129 119.870 119.600 0.236 0.000 2.254 149 M HA -0.026 4.689 4.480 0.391 0.000 0.265 149 M C 2.319 178.679 176.300 0.101 0.000 1.066 149 M CA 1.265 56.697 55.300 0.221 0.000 1.123 149 M CB -1.044 31.656 32.600 0.166 0.000 1.388 149 M HN 0.326 nan 8.290 nan 0.000 0.425 150 A N -0.026 122.818 122.820 0.039 0.000 2.168 150 A HA -0.035 4.520 4.320 0.391 0.000 0.215 150 A C 0.988 178.556 177.584 -0.026 0.000 1.152 150 A CA 0.504 52.542 52.037 0.002 0.000 0.716 150 A CB -0.265 18.725 19.000 -0.016 0.000 0.794 150 A HN 0.218 nan 8.150 nan 0.000 0.465 151 K N 0.727 121.094 120.400 -0.055 0.000 2.412 151 K HA 0.028 4.583 4.320 0.391 0.000 0.281 151 K C 0.921 177.529 176.600 0.014 0.000 1.027 151 K CA 0.142 56.398 56.287 -0.051 0.000 0.989 151 K CB 1.061 33.510 32.500 -0.084 0.000 0.935 151 K HN 0.419 nan 8.250 nan 0.000 0.475 152 E N 2.739 122.959 120.200 0.033 0.000 2.086 152 E HA -0.258 4.326 4.350 0.391 0.000 0.200 152 E C 1.373 177.995 176.600 0.037 0.000 1.012 152 E CA 2.557 58.982 56.400 0.041 0.000 0.812 152 E CB -0.066 29.668 29.700 0.057 0.000 0.743 152 E HN 0.630 nan 8.360 nan 0.000 0.453 153 S N -1.058 114.663 115.700 0.034 0.000 2.419 153 S HA -0.129 4.576 4.470 0.391 0.000 0.233 153 S C 2.025 176.654 174.600 0.048 0.000 1.016 153 S CA 1.293 59.510 58.200 0.028 0.000 0.974 153 S CB -0.323 62.883 63.200 0.011 0.000 0.786 153 S HN 0.158 nan 8.310 nan 0.000 0.492 154 V N 0.866 120.823 119.914 0.072 0.000 2.521 154 V HA 0.006 4.360 4.120 0.391 0.000 0.239 154 V C 2.888 179.035 176.094 0.088 0.000 1.053 154 V CA 0.850 63.225 62.300 0.126 0.000 1.073 154 V CB -0.792 31.171 31.823 0.233 0.000 0.746 154 V HN 0.289 nan 8.190 nan 0.000 0.476 155 Q N 1.186 121.028 119.800 0.069 0.000 2.029 155 Q HA -0.244 4.330 4.340 0.391 0.000 0.209 155 Q C 2.618 178.641 176.000 0.038 0.000 0.999 155 Q CA 2.550 58.382 55.803 0.048 0.000 0.857 155 Q CB -0.909 27.852 28.738 0.038 0.000 0.926 155 Q HN 0.765 nan 8.270 nan 0.000 0.415 156 S N -0.166 115.554 115.700 0.034 0.000 2.462 156 S HA -0.130 4.574 4.470 0.391 0.000 0.243 156 S C 1.394 176.009 174.600 0.026 0.000 1.003 156 S CA 0.906 59.121 58.200 0.026 0.000 0.970 156 S CB 0.054 63.267 63.200 0.022 0.000 0.762 156 S HN 0.248 nan 8.310 nan 0.000 0.510 157 R N -0.621 119.899 120.500 0.033 0.000 2.509 157 R HA 0.381 4.956 4.340 0.391 0.000 0.297 157 R C 2.205 178.521 176.300 0.027 0.000 0.951 157 R CA 0.775 56.894 56.100 0.031 0.000 1.103 157 R CB -0.804 29.521 30.300 0.043 0.000 1.283 157 R HN 0.542 nan 8.270 nan 0.000 0.534 158 I N 1.328 121.912 120.570 0.024 0.000 2.361 158 I HA -0.171 4.234 4.170 0.391 0.000 0.251 158 I C 2.309 178.428 176.117 0.003 0.000 1.133 158 I CA 2.628 63.933 61.300 0.008 0.000 1.413 158 I CB -1.166 36.836 38.000 0.004 0.000 1.073 158 I HN 0.365 nan 8.210 nan 0.000 0.424 159 E N 0.233 120.438 120.200 0.008 0.000 2.086 159 E HA -0.025 4.559 4.350 0.391 0.000 0.190 159 E C 2.351 178.955 176.600 0.008 0.000 0.975 159 E CA 1.787 58.191 56.400 0.006 0.000 0.813 159 E CB -1.668 28.037 29.700 0.007 0.000 0.768 159 E HN 0.880 nan 8.360 nan 0.000 0.457 160 T N -0.698 113.863 114.554 0.011 0.000 2.788 160 T HA 0.392 4.977 4.350 0.391 0.000 0.268 160 T C 1.619 176.328 174.700 0.015 0.000 1.044 160 T CA 2.206 64.313 62.100 0.013 0.000 1.139 160 T CB -0.504 68.373 68.868 0.014 0.000 0.867 160 T HN 1.661 nan 8.240 nan 0.000 0.454 161 G N -0.604 108.205 108.800 0.016 0.000 2.674 161 G HA2 0.251 4.446 3.960 0.391 0.000 0.686 161 G HA3 0.251 4.446 3.960 0.391 0.000 0.686 161 G C -0.949 173.969 174.900 0.029 0.000 1.195 161 G CA -0.288 44.823 45.100 0.018 0.000 0.776 161 G HN 1.100 nan 8.290 nan 0.000 0.654 162 I N 1.268 121.858 120.570 0.034 0.000 2.685 162 I HA 0.536 4.940 4.170 0.391 0.000 0.289 162 I C 0.600 176.762 176.117 0.075 0.000 1.292 162 I CA -0.286 61.049 61.300 0.059 0.000 1.050 162 I CB 1.832 39.879 38.000 0.078 0.000 1.301 162 I HN 1.242 nan 8.210 nan 0.000 0.425 163 S N 5.352 121.111 115.700 0.098 0.000 2.608 163 S HA 0.153 4.858 4.470 0.391 0.000 0.261 163 S C 0.806 175.535 174.600 0.215 0.000 1.314 163 S CA -0.276 58.007 58.200 0.138 0.000 0.992 163 S CB 0.774 64.051 63.200 0.127 0.000 0.935 163 S HN 0.672 nan 8.310 nan 0.000 0.564 164 F N 1.500 121.512 119.950 0.104 0.000 2.234 164 F HA -0.027 4.603 4.527 0.172 0.000 0.299 164 F C 2.279 178.210 175.800 0.218 0.000 1.087 164 F CA 1.854 59.966 58.000 0.186 0.000 1.340 164 F CB -1.121 37.957 39.000 0.130 0.000 1.031 164 F HN 0.701 nan 8.300 nan 0.000 0.500 165 T N 0.357 114.999 114.554 0.147 0.000 2.580 165 T HA -0.263 4.322 4.350 0.391 0.000 0.265 165 T C 1.758 176.478 174.700 0.034 0.000 1.063 165 T CA 2.118 64.258 62.100 0.066 0.000 1.170 165 T CB -0.444 68.490 68.868 0.111 0.000 0.863 165 T HN 0.399 nan 8.240 nan 0.000 0.418 166 E N -0.066 120.187 120.200 0.089 0.000 2.150 166 E HA -0.042 4.543 4.350 0.391 0.000 0.193 166 E C 1.915 178.579 176.600 0.108 0.000 0.985 166 E CA 0.562 57.020 56.400 0.096 0.000 0.814 166 E CB -0.241 29.503 29.700 0.073 0.000 0.752 166 E HN 0.449 nan 8.360 nan 0.000 0.466 167 F N 1.497 121.416 119.950 -0.052 0.000 2.161 167 F HA -0.184 4.509 4.527 0.276 0.000 0.300 167 F C 2.107 177.828 175.800 -0.131 0.000 1.089 167 F CA 1.335 59.291 58.000 -0.074 0.000 1.282 167 F CB -0.012 38.958 39.000 -0.050 0.000 1.010 167 F HN -0.164 nan 8.300 nan 0.000 0.485 168 S N -0.963 114.547 115.700 -0.317 0.000 2.496 168 S HA -0.116 4.589 4.470 0.391 0.000 0.224 168 S C 1.578 176.071 174.600 -0.178 0.000 0.996 168 S CA 0.346 58.324 58.200 -0.371 0.000 0.927 168 S CB -0.738 62.186 63.200 -0.460 0.000 0.774 168 S HN 0.602 nan 8.310 nan 0.000 0.524 169 Y N 3.697 123.886 120.300 -0.186 0.000 2.096 169 Y HA -0.388 4.389 4.550 0.379 0.000 0.278 169 Y C 2.247 178.091 175.900 -0.093 0.000 1.192 169 Y CA 2.294 60.331 58.100 -0.105 0.000 1.143 169 Y CB -0.600 37.822 38.460 -0.063 0.000 0.963 169 Y HN 0.393 nan 8.280 nan 0.000 0.505 170 M N -1.116 118.499 119.600 0.024 0.000 2.144 170 M HA -0.275 4.440 4.480 0.391 0.000 0.260 170 M C 1.776 177.972 176.300 -0.173 0.000 1.067 170 M CA 2.182 57.445 55.300 -0.061 0.000 1.095 170 M CB -0.481 32.037 32.600 -0.136 0.000 1.365 170 M HN 0.232 nan 8.290 nan 0.000 0.406 171 M N 1.148 120.617 119.600 -0.217 0.000 2.080 171 M HA -0.095 4.620 4.480 0.391 0.000 0.260 171 M C 2.314 178.676 176.300 0.103 0.000 1.068 171 M CA 1.680 56.899 55.300 -0.134 0.000 1.109 171 M CB -1.334 31.295 32.600 0.048 0.000 1.342 171 M HN 0.477 nan 8.290 nan 0.000 0.405 172 L N -0.424 120.822 121.223 0.037 0.000 2.017 172 L HA -0.245 4.330 4.340 0.391 0.000 0.208 172 L C 2.691 179.602 176.870 0.069 0.000 1.073 172 L CA 1.556 56.416 54.840 0.033 0.000 0.745 172 L CB -0.861 41.047 42.059 -0.251 0.000 0.894 172 L HN 0.404 nan 8.230 nan 0.000 0.432 173 Q N 0.134 119.876 119.800 -0.097 0.000 2.124 173 Q HA -0.208 4.367 4.340 0.391 0.000 0.202 173 Q C 2.270 178.380 176.000 0.184 0.000 0.977 173 Q CA 1.690 57.520 55.803 0.044 0.000 0.850 173 Q CB -0.050 28.709 28.738 0.037 0.000 0.901 173 Q HN 0.478 nan 8.270 nan 0.000 0.429 174 A N 0.203 123.111 122.820 0.147 0.000 1.873 174 A HA -0.254 4.300 4.320 0.391 0.000 0.218 174 A C 1.937 179.685 177.584 0.274 0.000 1.193 174 A CA 1.643 53.803 52.037 0.204 0.000 0.629 174 A CB -1.298 17.768 19.000 0.109 0.000 0.826 174 A HN 0.694 nan 8.150 nan 0.000 0.447 175 Y N 1.254 121.654 120.300 0.166 0.000 2.181 175 Y HA -0.226 4.560 4.550 0.394 0.000 0.288 175 Y C 1.983 178.005 175.900 0.204 0.000 1.146 175 Y CA 1.900 60.109 58.100 0.183 0.000 1.164 175 Y CB -0.318 38.289 38.460 0.246 0.000 0.982 175 Y HN 0.389 nan 8.280 nan 0.000 0.515 176 D N -0.345 120.206 120.400 0.252 0.000 2.116 176 D HA -0.235 4.639 4.640 0.391 0.000 0.193 176 D C 2.113 178.427 176.300 0.024 0.000 0.998 176 D CA 1.444 55.585 54.000 0.235 0.000 0.836 176 D CB -0.801 40.206 40.800 0.345 0.000 0.951 176 D HN 0.326 nan 8.370 nan 0.000 0.449 177 F N 1.393 121.351 119.950 0.013 0.000 2.095 177 F HA -0.147 4.613 4.527 0.388 0.000 0.298 177 F C 2.205 177.959 175.800 -0.077 0.000 1.104 177 F CA 0.601 58.635 58.000 0.056 0.000 1.232 177 F CB -0.938 38.175 39.000 0.187 0.000 0.987 177 F HN -0.071 nan 8.300 nan 0.000 0.475 178 L N 0.882 122.082 121.223 -0.037 0.000 1.989 178 L HA -0.196 4.379 4.340 0.391 0.000 0.211 178 L C 2.589 179.322 176.870 -0.229 0.000 1.071 178 L CA 1.821 56.542 54.840 -0.199 0.000 0.749 178 L CB -0.820 41.124 42.059 -0.192 0.000 0.890 178 L HN -0.046 nan 8.230 nan 0.000 0.431 179 R N -0.436 119.785 120.500 -0.466 0.000 2.081 179 R HA -0.096 4.479 4.340 0.391 0.000 0.235 179 R C 2.300 178.278 176.300 -0.537 0.000 1.131 179 R CA 1.794 57.494 56.100 -0.666 0.000 0.960 179 R CB -0.761 28.778 30.300 -1.268 0.000 0.856 179 R HN 0.456 nan 8.270 nan 0.000 0.436 180 L N -0.858 120.100 121.223 -0.442 0.000 2.109 180 L HA -0.172 4.403 4.340 0.391 0.000 0.207 180 L C 2.378 179.196 176.870 -0.087 0.000 1.086 180 L CA 0.986 55.645 54.840 -0.300 0.000 0.760 180 L CB -0.545 41.288 42.059 -0.375 0.000 0.910 180 L HN 0.146 nan 8.230 nan 0.000 0.437 181 Y N 1.127 121.359 120.300 -0.114 0.000 2.145 181 Y HA -0.263 4.523 4.550 0.394 0.000 0.286 181 Y C 2.450 178.270 175.900 -0.134 0.000 1.145 181 Y CA 1.839 59.884 58.100 -0.092 0.000 1.148 181 Y CB 0.006 38.350 38.460 -0.193 0.000 0.981 181 Y HN 0.152 nan 8.280 nan 0.000 0.507 182 E N -0.870 119.312 120.200 -0.029 0.000 2.028 182 E HA -0.162 4.423 4.350 0.391 0.000 0.190 182 E C 2.195 178.696 176.600 -0.163 0.000 0.984 182 E CA 1.980 58.321 56.400 -0.099 0.000 0.800 182 E CB -0.229 29.422 29.700 -0.082 0.000 0.758 182 E HN 0.602 nan 8.360 nan 0.000 0.448 183 T N -1.287 113.151 114.554 -0.193 0.000 3.043 183 T HA 0.022 4.607 4.350 0.391 0.000 0.263 183 T C 1.392 176.007 174.700 -0.141 0.000 1.094 183 T CA 0.639 62.636 62.100 -0.171 0.000 1.127 183 T CB 0.214 68.953 68.868 -0.216 0.000 0.905 183 T HN -0.087 nan 8.240 nan 0.000 0.490 184 E N 0.440 120.551 120.200 -0.148 0.000 2.630 184 E HA 0.289 4.874 4.350 0.391 0.000 0.218 184 E C 1.266 177.805 176.600 -0.103 0.000 0.977 184 E CA 0.333 56.672 56.400 -0.102 0.000 1.038 184 E CB 0.639 30.293 29.700 -0.077 0.000 1.051 184 E HN 0.614 nan 8.360 nan 0.000 0.487 185 G N 2.140 110.834 108.800 -0.177 0.000 2.225 185 G HA2 -0.332 3.862 3.960 0.391 0.000 0.267 185 G HA3 -0.332 3.862 3.960 0.391 0.000 0.267 185 G C 0.524 175.332 174.900 -0.153 0.000 1.024 185 G CA 0.512 45.469 45.100 -0.237 0.000 0.784 185 G HN 0.396 nan 8.290 nan 0.000 0.507 186 C N 0.732 119.995 119.300 -0.062 0.000 2.657 186 C HA 0.533 5.228 4.460 0.391 0.000 0.404 186 C C 1.763 176.926 174.990 0.288 0.000 1.369 186 C CA -0.227 58.872 59.018 0.135 0.000 1.665 186 C CB -0.315 27.550 27.740 0.209 0.000 2.453 186 C HN 0.533 nan 8.230 nan 0.000 0.599 187 R N 3.020 123.686 120.500 0.276 0.000 2.437 187 R HA 0.277 4.852 4.340 0.391 0.000 0.257 187 R C -0.666 175.897 176.300 0.439 0.000 0.927 187 R CA -0.149 56.163 56.100 0.353 0.000 1.078 187 R CB 0.385 30.833 30.300 0.247 0.000 1.161 187 R HN 0.643 nan 8.270 nan 0.000 0.529 188 L N 0.473 121.894 121.223 0.331 0.000 2.482 188 L HA 0.355 4.930 4.340 0.391 0.000 0.263 188 L C -1.479 175.292 176.870 -0.164 0.000 0.957 188 L CA -0.479 54.456 54.840 0.158 0.000 0.836 188 L CB 2.325 44.383 42.059 -0.001 0.000 1.324 188 L HN -0.131 nan 8.230 nan 0.000 0.406 189 Q N 4.725 124.292 119.800 -0.388 0.000 2.353 189 Q HA 0.729 5.304 4.340 0.391 0.000 0.268 189 Q C -1.399 174.313 176.000 -0.480 0.000 1.045 189 Q CA -0.789 54.545 55.803 -0.782 0.000 0.811 189 Q CB 2.166 30.109 28.738 -1.325 0.000 1.305 189 Q HN 0.783 nan 8.270 nan 0.000 0.447 190 I N -0.491 119.787 120.570 -0.487 0.000 2.957 190 I HA 1.016 5.421 4.170 0.391 0.000 0.310 190 I C -0.423 175.518 176.117 -0.295 0.000 1.063 190 I CA -0.692 60.433 61.300 -0.292 0.000 1.033 190 I CB 2.439 40.304 38.000 -0.225 0.000 1.230 190 I HN 0.695 nan 8.210 nan 0.000 0.447 191 G N 1.338 110.033 108.800 -0.175 0.000 2.349 191 G HA2 0.503 4.698 3.960 0.391 0.000 0.294 191 G HA3 0.503 4.698 3.960 0.391 0.000 0.294 191 G C -0.774 174.075 174.900 -0.085 0.000 1.380 191 G CA -0.345 44.654 45.100 -0.170 0.000 0.811 191 G HN 1.028 nan 8.290 nan 0.000 0.519 192 G N -0.604 108.151 108.800 -0.075 0.000 2.653 192 G HA2 0.411 4.606 3.960 0.391 0.000 0.265 192 G HA3 0.411 4.606 3.960 0.391 0.000 0.265 192 G C 1.345 176.242 174.900 -0.006 0.000 1.237 192 G CA 0.856 45.929 45.100 -0.044 0.000 0.946 192 G HN 0.958 nan 8.290 nan 0.000 0.522 193 S N 0.247 115.944 115.700 -0.004 0.000 2.374 193 S HA -0.192 4.513 4.470 0.391 0.000 0.227 193 S C 2.069 176.701 174.600 0.053 0.000 1.037 193 S CA 2.030 60.238 58.200 0.013 0.000 1.024 193 S CB -0.298 62.895 63.200 -0.012 0.000 0.861 193 S HN 0.826 nan 8.310 nan 0.000 0.456 194 D N 0.336 120.757 120.400 0.036 0.000 2.348 194 D HA -0.071 4.804 4.640 0.391 0.000 0.216 194 D C 1.454 177.791 176.300 0.062 0.000 0.970 194 D CA 0.510 54.535 54.000 0.043 0.000 0.889 194 D CB -0.345 40.462 40.800 0.012 0.000 0.912 194 D HN 0.237 nan 8.370 nan 0.000 0.524 195 Q N -0.800 119.040 119.800 0.066 0.000 2.403 195 Q HA 0.008 4.583 4.340 0.391 0.000 0.203 195 Q C 1.452 177.510 176.000 0.096 0.000 0.932 195 Q CA -0.145 55.689 55.803 0.051 0.000 0.945 195 Q CB -0.436 28.294 28.738 -0.013 0.000 1.045 195 Q HN 0.563 nan 8.270 nan 0.000 0.511 196 W N 1.452 122.741 121.300 -0.020 0.000 2.301 196 W HA -0.282 4.613 4.660 0.391 0.000 0.325 196 W C 1.688 178.219 176.519 0.020 0.000 1.250 196 W CA 2.079 59.423 57.345 -0.001 0.000 1.261 196 W CB -0.538 28.921 29.460 -0.002 0.000 1.157 196 W HN 0.247 nan 8.180 nan 0.000 0.473 197 G N 0.553 109.387 108.800 0.057 0.000 2.446 197 G HA2 -0.362 3.833 3.960 0.391 0.000 0.217 197 G HA3 -0.362 3.833 3.960 0.391 0.000 0.217 197 G C 1.312 176.169 174.900 -0.072 0.000 1.168 197 G CA 1.385 46.459 45.100 -0.044 0.000 0.771 197 G HN 0.255 nan 8.290 nan 0.000 0.551 198 N N 0.553 119.240 118.700 -0.022 0.000 2.166 198 N HA -0.030 4.945 4.740 0.391 0.000 0.186 198 N C 2.218 177.730 175.510 0.005 0.000 1.019 198 N CA 0.757 53.819 53.050 0.020 0.000 0.856 198 N CB -0.239 38.295 38.487 0.079 0.000 0.993 198 N HN 0.392 nan 8.380 nan 0.000 0.426 199 I N 0.597 121.117 120.570 -0.082 0.000 2.163 199 I HA -0.229 4.175 4.170 0.391 0.000 0.240 199 I C 2.331 178.396 176.117 -0.087 0.000 1.081 199 I CA 1.477 62.713 61.300 -0.107 0.000 1.353 199 I CB -0.684 37.180 38.000 -0.228 0.000 1.054 199 I HN 0.247 nan 8.210 nan 0.000 0.407 200 T N -0.567 113.802 114.554 -0.308 0.000 2.833 200 T HA -0.099 4.486 4.350 0.391 0.000 0.269 200 T C 1.955 176.678 174.700 0.038 0.000 1.054 200 T CA 0.980 62.932 62.100 -0.247 0.000 1.135 200 T CB -0.456 68.128 68.868 -0.473 0.000 0.869 200 T HN 0.335 nan 8.240 nan 0.000 0.466 201 A N 1.892 124.786 122.820 0.124 0.000 1.902 201 A HA 0.232 4.787 4.320 0.391 0.000 0.217 201 A C 2.760 180.507 177.584 0.272 0.000 1.181 201 A CA 1.688 53.908 52.037 0.306 0.000 0.623 201 A CB -1.651 17.434 19.000 0.142 0.000 0.818 201 A HN 0.620 nan 8.150 nan 0.000 0.443 202 G N -0.217 108.703 108.800 0.201 0.000 2.440 202 G HA2 -0.182 4.012 3.960 0.391 0.000 0.218 202 G HA3 -0.182 4.012 3.960 0.391 0.000 0.218 202 G C 1.560 176.423 174.900 -0.062 0.000 1.154 202 G CA 1.091 46.320 45.100 0.215 0.000 0.767 202 G HN 0.436 nan 8.290 nan 0.000 0.552 203 L N -0.195 120.974 121.223 -0.090 0.000 2.056 203 L HA -0.010 4.565 4.340 0.391 0.000 0.207 203 L C 2.801 179.525 176.870 -0.243 0.000 1.078 203 L CA 1.188 55.874 54.840 -0.257 0.000 0.749 203 L CB -0.271 41.689 42.059 -0.165 0.000 0.901 203 L HN 0.181 nan 8.230 nan 0.000 0.433 204 E N 0.583 120.704 120.200 -0.132 0.000 2.051 204 E HA -0.244 4.341 4.350 0.391 0.000 0.192 204 E C 1.999 178.387 176.600 -0.354 0.000 0.991 204 E CA 1.261 57.521 56.400 -0.233 0.000 0.799 204 E CB -0.307 29.247 29.700 -0.244 0.000 0.748 204 E HN 0.213 nan 8.360 nan 0.000 0.449 205 L N 0.222 121.315 121.223 -0.217 0.000 2.046 205 L HA -0.082 4.492 4.340 0.391 0.000 0.208 205 L C 2.160 178.795 176.870 -0.392 0.000 1.077 205 L CA 1.525 56.196 54.840 -0.282 0.000 0.747 205 L CB -0.394 41.707 42.059 0.070 0.000 0.896 205 L HN 0.242 nan 8.230 nan 0.000 0.432 206 I N -0.948 119.365 120.570 -0.427 0.000 2.142 206 I HA -0.305 4.100 4.170 0.391 0.000 0.240 206 I C 2.721 178.544 176.117 -0.491 0.000 1.078 206 I CA 1.440 62.400 61.300 -0.568 0.000 1.343 206 I CB -0.388 37.091 38.000 -0.869 0.000 1.046 206 I HN 0.280 nan 8.210 nan 0.000 0.405 207 R N 1.573 121.813 120.500 -0.433 0.000 2.094 207 R HA -0.213 4.362 4.340 0.391 0.000 0.239 207 R C 2.187 178.288 176.300 -0.330 0.000 1.137 207 R CA 1.766 57.658 56.100 -0.345 0.000 0.943 207 R CB -0.111 30.014 30.300 -0.292 0.000 0.850 207 R HN 0.260 nan 8.270 nan 0.000 0.433 208 K N -0.936 119.225 120.400 -0.399 0.000 2.362 208 K HA -0.037 4.518 4.320 0.391 0.000 0.200 208 K C 1.407 177.721 176.600 -0.477 0.000 1.046 208 K CA 1.497 57.526 56.287 -0.430 0.000 0.952 208 K CB 0.296 32.467 32.500 -0.548 0.000 0.753 208 K HN 0.312 nan 8.250 nan 0.000 0.466 209 T N 0.088 114.359 114.554 -0.470 0.000 2.990 209 T HA 0.110 4.695 4.350 0.391 0.000 0.249 209 T C 1.398 175.962 174.700 -0.228 0.000 1.039 209 T CA 0.271 62.155 62.100 -0.360 0.000 1.036 209 T CB 0.382 69.038 68.868 -0.353 0.000 0.994 209 T HN 0.026 nan 8.240 nan 0.000 0.489 210 K N 0.559 120.812 120.400 -0.245 0.000 2.412 210 K HA 0.416 4.971 4.320 0.391 0.000 0.201 210 K C 1.307 177.815 176.600 -0.153 0.000 1.275 210 K CA 0.684 56.865 56.287 -0.178 0.000 0.910 210 K CB -0.206 32.173 32.500 -0.201 0.000 1.346 210 K HN 0.366 nan 8.250 nan 0.000 0.490 215 A N -0.027 122.462 122.820 -0.552 0.000 2.430 215 A HA 0.958 5.513 4.320 0.391 0.000 0.300 215 A C -1.130 175.987 177.584 -0.779 0.000 1.124 215 A CA -0.610 51.163 52.037 -0.441 0.000 0.766 215 A CB 1.058 19.912 19.000 -0.244 0.000 1.328 215 A HN 0.620 nan 8.150 nan 0.000 0.424 216 F N -0.588 119.468 119.950 0.178 0.000 2.640 216 F HA 0.759 5.522 4.527 0.392 0.000 0.324 216 F C 0.725 176.621 175.800 0.161 0.000 1.077 216 F CA -0.468 57.614 58.000 0.137 0.000 0.965 216 F CB 2.514 41.572 39.000 0.096 0.000 1.351 216 F HN 0.797 nan 8.300 nan 0.000 0.487 217 G N 0.924 109.891 108.800 0.279 0.000 2.638 217 G HA2 0.666 4.861 3.960 0.391 0.000 0.302 217 G HA3 0.666 4.861 3.960 0.391 0.000 0.302 217 G C -2.450 172.560 174.900 0.184 0.000 1.365 217 G CA -0.677 44.484 45.100 0.101 0.000 0.987 217 G HN 0.730 nan 8.290 nan 0.000 0.495 218 L N 1.634 122.928 121.223 0.119 0.000 2.431 218 L HA 0.868 5.443 4.340 0.391 0.000 0.266 218 L C -0.084 176.861 176.870 0.126 0.000 0.978 218 L CA -0.575 54.366 54.840 0.168 0.000 0.822 218 L CB 2.655 44.787 42.059 0.121 0.000 1.310 218 L HN 0.770 nan 8.230 nan 0.000 0.409 219 T N 2.149 116.801 114.554 0.164 0.000 2.887 219 T HA 0.641 5.225 4.350 0.391 0.000 0.288 219 T C -0.441 174.264 174.700 0.008 0.000 1.021 219 T CA -0.820 61.339 62.100 0.097 0.000 1.000 219 T CB 1.550 70.528 68.868 0.182 0.000 1.034 219 T HN 0.341 nan 8.240 nan 0.000 0.467 220 I N 3.190 123.734 120.570 -0.043 0.000 2.428 220 I HA 0.428 4.833 4.170 0.391 0.000 0.296 220 I C -2.186 173.859 176.117 -0.119 0.000 0.985 220 I CA -2.923 58.306 61.300 -0.119 0.000 1.260 220 I CB 1.081 38.988 38.000 -0.156 0.000 1.389 220 I HN 0.501 nan 8.210 nan 0.000 0.484 221 P HA 0.169 nan 4.420 nan 0.000 0.274 221 P C -0.269 176.974 177.300 -0.095 0.000 1.237 221 P CA -0.608 62.426 63.100 -0.110 0.000 0.793 221 P CB 1.361 33.002 31.700 -0.100 0.000 0.977 222 L N 2.145 123.346 121.223 -0.037 0.000 2.490 222 L HA 0.050 4.625 4.340 0.391 0.000 0.274 222 L C -0.064 176.825 176.870 0.032 0.000 1.201 222 L CA -0.279 54.563 54.840 0.002 0.000 0.869 222 L CB 0.580 42.649 42.059 0.017 0.000 1.123 222 L HN 0.110 nan 8.230 nan 0.000 0.484 223 V N 3.997 123.928 119.914 0.028 0.000 2.479 223 V HA 0.093 4.448 4.120 0.391 0.000 0.281 223 V C 0.769 176.924 176.094 0.101 0.000 1.031 223 V CA -0.251 62.064 62.300 0.025 0.000 1.038 223 V CB 0.731 32.298 31.823 -0.427 0.000 0.981 223 V HN 0.912 nan 8.190 nan 0.000 0.478 224 T N 3.026 117.664 114.554 0.141 0.000 2.944 224 T HA 0.645 5.230 4.350 0.391 0.000 0.284 224 T C -0.537 174.280 174.700 0.194 0.000 1.010 224 T CA -1.002 61.181 62.100 0.138 0.000 1.025 224 T CB 1.708 70.616 68.868 0.067 0.000 1.079 224 T HN 0.578 nan 8.240 nan 0.000 0.516 225 K N 0.201 120.687 120.400 0.145 0.000 2.316 225 K HA 0.652 5.207 4.320 0.391 0.000 0.251 225 K C 0.961 177.572 176.600 0.018 0.000 0.934 225 K CA -0.976 55.375 56.287 0.107 0.000 0.802 225 K CB 2.019 34.605 32.500 0.144 0.000 1.171 225 K HN 0.652 nan 8.250 nan 0.000 0.426 226 A N 1.776 124.575 122.820 -0.035 0.000 1.969 226 A HA -0.171 4.384 4.320 0.391 0.000 0.218 226 A C 1.481 179.047 177.584 -0.029 0.000 1.169 226 A CA 1.990 53.998 52.037 -0.048 0.000 0.635 226 A CB -0.421 18.533 19.000 -0.077 0.000 0.810 226 A HN 0.898 nan 8.150 nan 0.000 0.445 227 D N -1.334 119.053 120.400 -0.022 0.000 2.371 227 D HA 0.171 5.046 4.640 0.391 0.000 0.221 227 D C 1.196 177.493 176.300 -0.004 0.000 0.986 227 D CA 1.011 55.002 54.000 -0.016 0.000 0.899 227 D CB -0.824 39.965 40.800 -0.019 0.000 0.902 227 D HN 0.834 nan 8.370 nan 0.000 0.530 228 G N 0.219 109.023 108.800 0.007 0.000 2.153 228 G HA2 -0.277 3.918 3.960 0.391 0.000 0.252 228 G HA3 -0.277 3.918 3.960 0.391 0.000 0.252 228 G C 0.470 175.382 174.900 0.020 0.000 0.994 228 G CA 0.883 45.991 45.100 0.013 0.000 0.698 228 G HN 0.825 nan 8.290 nan 0.000 0.521 229 T N -2.970 111.601 114.554 0.027 0.000 2.862 229 T HA 0.652 5.237 4.350 0.391 0.000 0.276 229 T C 0.159 174.890 174.700 0.053 0.000 0.974 229 T CA 0.134 62.249 62.100 0.024 0.000 0.966 229 T CB 1.870 70.743 68.868 0.007 0.000 1.072 229 T HN 0.585 nan 8.240 nan 0.000 0.538 230 K N 1.217 121.636 120.400 0.032 0.000 2.349 230 K HA 0.270 4.825 4.320 0.391 0.000 0.289 230 K C -0.311 176.329 176.600 0.066 0.000 1.064 230 K CA -0.740 55.574 56.287 0.045 0.000 0.947 230 K CB -1.035 31.459 32.500 -0.010 0.000 1.007 230 K HN 0.551 nan 8.250 nan 0.000 0.478 231 F N 2.941 122.906 119.950 0.024 0.000 2.608 231 F HA 0.329 5.090 4.527 0.390 0.000 0.380 231 F C 1.473 177.247 175.800 -0.043 0.000 1.083 231 F CA 1.619 59.644 58.000 0.042 0.000 1.266 231 F CB 0.190 39.239 39.000 0.082 0.000 1.076 231 F HN 0.884 nan 8.300 nan 0.000 0.574 232 G N 2.629 110.858 108.800 -0.951 0.000 2.179 232 G HA2 -0.249 3.946 3.960 0.391 0.000 0.260 232 G HA3 -0.249 3.946 3.960 0.391 0.000 0.260 232 G C 0.224 174.792 174.900 -0.554 0.000 0.977 232 G CA 0.269 44.781 45.100 -0.979 0.000 0.641 232 G HN 1.129 nan 8.290 nan 0.000 0.533 233 K N 1.023 121.228 120.400 -0.325 0.000 2.183 233 K HA 0.691 5.246 4.320 0.391 0.000 0.272 233 K C 0.489 176.989 176.600 -0.168 0.000 1.113 233 K CA 0.720 56.871 56.287 -0.226 0.000 0.949 233 K CB 0.079 32.493 32.500 -0.143 0.000 1.365 233 K HN 0.477 nan 8.250 nan 0.000 0.420 234 T N 1.360 115.794 114.554 -0.199 0.000 2.927 234 T HA 0.469 5.054 4.350 0.391 0.000 0.281 234 T C 1.895 176.530 174.700 -0.109 0.000 0.998 234 T CA 0.197 62.216 62.100 -0.135 0.000 1.019 234 T CB 1.585 70.351 68.868 -0.171 0.000 1.061 234 T HN 0.724 nan 8.240 nan 0.000 0.518 235 E N 0.506 120.662 120.200 -0.073 0.000 2.208 235 E HA 0.034 4.619 4.350 0.391 0.000 0.193 235 E C 2.444 179.015 176.600 -0.049 0.000 0.988 235 E CA 1.477 57.845 56.400 -0.053 0.000 0.828 235 E CB -1.256 28.422 29.700 -0.038 0.000 0.763 235 E HN 0.801 nan 8.360 nan 0.000 0.478 236 S N -0.547 115.120 115.700 -0.056 0.000 2.428 236 S HA 0.433 5.138 4.470 0.391 0.000 0.230 236 S C 1.684 176.253 174.600 -0.052 0.000 1.014 236 S CA 1.588 59.763 58.200 -0.041 0.000 0.957 236 S CB -0.199 62.977 63.200 -0.039 0.000 0.784 236 S HN 1.657 nan 8.310 nan 0.000 0.499 237 G N -0.893 107.842 108.800 -0.108 0.000 2.396 237 G HA2 0.067 4.262 3.960 0.391 0.000 0.254 237 G HA3 0.067 4.262 3.960 0.391 0.000 0.254 237 G C -0.301 174.433 174.900 -0.277 0.000 1.248 237 G CA -0.334 44.684 45.100 -0.136 0.000 1.033 237 G HN 0.580 nan 8.290 nan 0.000 0.502 238 T N 1.423 115.741 114.554 -0.394 0.000 2.934 238 T HA 0.382 4.967 4.350 0.391 0.000 0.306 238 T C 0.846 175.064 174.700 -0.805 0.000 1.042 238 T CA 0.252 61.868 62.100 -0.807 0.000 1.145 238 T CB 0.312 68.359 68.868 -1.369 0.000 0.982 238 T HN 0.502 nan 8.240 nan 0.000 0.544 239 I N 3.816 123.906 120.570 -0.801 0.000 2.282 239 I HA 0.218 4.623 4.170 0.391 0.000 0.290 239 I C 0.036 175.964 176.117 -0.316 0.000 1.090 239 I CA -0.820 60.153 61.300 -0.546 0.000 1.231 239 I CB -0.287 37.153 38.000 -0.933 0.000 1.434 239 I HN 0.692 nan 8.210 nan 0.000 0.487 240 W N 5.779 127.119 121.300 0.067 0.000 2.183 240 W HA 0.301 5.195 4.660 0.390 0.000 0.348 240 W C 1.210 177.849 176.519 0.201 0.000 1.257 240 W CA -0.667 56.761 57.345 0.139 0.000 1.324 240 W CB 0.684 30.191 29.460 0.079 0.000 1.144 240 W HN 0.317 nan 8.180 nan 0.000 0.622 241 L N 0.889 122.367 121.223 0.425 0.000 2.607 241 L HA 0.077 4.652 4.340 0.391 0.000 0.228 241 L C 0.346 177.328 176.870 0.188 0.000 1.123 241 L CA 0.187 55.153 54.840 0.210 0.000 0.890 241 L CB -0.450 41.722 42.059 0.188 0.000 1.103 241 L HN 0.363 nan 8.230 nan 0.000 0.468 242 D N 1.523 122.065 120.400 0.236 0.000 2.280 242 D HA 0.028 4.903 4.640 0.391 0.000 0.243 242 D C 1.081 177.484 176.300 0.170 0.000 1.129 242 D CA -0.310 53.773 54.000 0.138 0.000 0.848 242 D CB 1.441 42.256 40.800 0.025 0.000 1.107 242 D HN 0.134 nan 8.370 nan 0.000 0.471 243 K N 2.822 123.309 120.400 0.146 0.000 2.515 243 K HA -0.044 4.510 4.320 0.391 0.000 0.196 243 K C 0.691 177.301 176.600 0.016 0.000 1.038 243 K CA 0.889 57.194 56.287 0.029 0.000 0.967 243 K CB 0.221 32.656 32.500 -0.108 0.000 0.780 243 K HN 0.404 nan 8.250 nan 0.000 0.483 244 E N 0.723 120.934 120.200 0.018 0.000 2.447 244 E HA 0.025 4.609 4.350 0.391 0.000 0.195 244 E C 1.165 177.761 176.600 -0.008 0.000 1.028 244 E CA 0.263 56.662 56.400 -0.002 0.000 0.876 244 E CB 0.416 30.102 29.700 -0.023 0.000 0.885 244 E HN 0.372 nan 8.360 nan 0.000 0.500 245 K N -0.233 120.169 120.400 0.003 0.000 2.240 245 K HA 0.109 4.663 4.320 0.391 0.000 0.202 245 K C 0.422 177.114 176.600 0.154 0.000 1.053 245 K CA 0.708 56.986 56.287 -0.015 0.000 0.973 245 K CB 0.809 33.151 32.500 -0.263 0.000 0.924 245 K HN -0.183 nan 8.250 nan 0.000 0.477 246 T N 2.115 116.800 114.554 0.218 0.000 2.930 246 T HA 0.139 4.724 4.350 0.391 0.000 0.313 246 T C -0.545 174.261 174.700 0.177 0.000 1.019 246 T CA -0.596 61.651 62.100 0.246 0.000 1.004 246 T CB 1.486 70.562 68.868 0.347 0.000 0.987 246 T HN 0.200 nan 8.240 nan 0.000 0.456 247 S N 3.758 119.538 115.700 0.132 0.000 2.579 247 S HA 0.212 4.917 4.470 0.391 0.000 0.275 247 S C -1.680 172.963 174.600 0.072 0.000 1.345 247 S CA -0.906 57.335 58.200 0.068 0.000 1.031 247 S CB 0.687 63.961 63.200 0.123 0.000 0.892 247 S HN 0.265 nan 8.310 nan 0.000 0.529 248 P HA -0.140 nan 4.420 nan 0.000 0.217 248 P C 1.148 178.623 177.300 0.291 0.000 1.148 248 P CA 1.137 64.212 63.100 -0.042 0.000 0.828 248 P CB -0.171 31.420 31.700 -0.182 0.000 0.783 249 Y N 1.310 121.695 120.300 0.142 0.000 2.114 249 Y HA -0.183 4.602 4.550 0.392 0.000 0.284 249 Y C 2.038 178.107 175.900 0.281 0.000 1.143 249 Y CA 1.619 59.827 58.100 0.181 0.000 1.135 249 Y CB -0.890 37.623 38.460 0.089 0.000 0.980 249 Y HN -0.021 nan 8.280 nan 0.000 0.499 250 E N -0.680 119.492 120.200 -0.045 0.000 2.077 250 E HA -0.205 4.380 4.350 0.391 0.000 0.193 250 E C 2.043 178.698 176.600 0.091 0.000 0.989 250 E CA 1.298 57.645 56.400 -0.087 0.000 0.800 250 E CB -0.500 29.235 29.700 0.058 0.000 0.746 250 E HN 0.507 nan 8.360 nan 0.000 0.452 251 F N 0.796 120.823 119.950 0.128 0.000 2.069 251 F HA -0.291 4.471 4.527 0.391 0.000 0.298 251 F C 2.328 178.374 175.800 0.410 0.000 1.113 251 F CA 1.770 59.935 58.000 0.276 0.000 1.214 251 F CB -0.540 38.735 39.000 0.458 0.000 0.978 251 F HN 0.024 nan 8.300 nan 0.000 0.474 252 Y N 0.937 121.492 120.300 0.425 0.000 2.128 252 Y HA -0.307 4.478 4.550 0.391 0.000 0.284 252 Y C 2.570 178.557 175.900 0.145 0.000 1.154 252 Y CA 2.192 60.490 58.100 0.330 0.000 1.149 252 Y CB -0.656 37.975 38.460 0.284 0.000 0.976 252 Y HN 0.105 nan 8.280 nan 0.000 0.505 253 Q N -0.230 119.596 119.800 0.043 0.000 2.061 253 Q HA -0.231 4.343 4.340 0.391 0.000 0.204 253 Q C 2.282 178.171 176.000 -0.184 0.000 0.984 253 Q CA 2.008 57.733 55.803 -0.131 0.000 0.846 253 Q CB -1.098 27.483 28.738 -0.262 0.000 0.902 253 Q HN 0.666 nan 8.270 nan 0.000 0.421 254 F N -0.202 119.555 119.950 -0.323 0.000 2.065 254 F HA -0.272 4.490 4.527 0.392 0.000 0.298 254 F C 1.776 177.273 175.800 -0.506 0.000 1.112 254 F CA 1.837 59.541 58.000 -0.494 0.000 1.212 254 F CB -0.627 37.934 39.000 -0.732 0.000 0.975 254 F HN 0.072 nan 8.300 nan 0.000 0.476 255 W N 0.166 121.212 121.300 -0.422 0.000 2.388 255 W HA -0.068 4.827 4.660 0.391 0.000 0.294 255 W C 2.450 178.739 176.519 -0.383 0.000 1.212 255 W CA 0.911 57.996 57.345 -0.435 0.000 1.271 255 W CB -0.596 28.712 29.460 -0.253 0.000 1.126 255 W HN 0.049 nan 8.180 nan 0.000 0.535 256 I N 0.905 121.347 120.570 -0.212 0.000 2.454 256 I HA -0.278 4.127 4.170 0.391 0.000 0.254 256 I C 0.945 176.951 176.117 -0.186 0.000 1.156 256 I CA 1.475 62.635 61.300 -0.234 0.000 1.433 256 I CB -0.248 37.538 38.000 -0.356 0.000 1.082 256 I HN 0.007 nan 8.210 nan 0.000 0.432 257 N N -0.292 118.258 118.700 -0.250 0.000 2.362 257 N HA 0.017 4.992 4.740 0.391 0.000 0.204 257 N C -0.220 175.135 175.510 -0.258 0.000 1.166 257 N CA -0.119 52.791 53.050 -0.232 0.000 0.831 257 N CB 0.118 38.462 38.487 -0.239 0.000 1.008 257 N HN 0.189 nan 8.380 nan 0.000 0.472 258 T N 0.796 115.211 114.554 -0.232 0.000 2.888 258 T HA -0.064 4.521 4.350 0.391 0.000 0.301 258 T C 0.125 174.729 174.700 -0.161 0.000 1.001 258 T CA -0.081 61.910 62.100 -0.182 0.000 1.147 258 T CB 0.807 69.646 68.868 -0.048 0.000 0.931 258 T HN 0.127 nan 8.240 nan 0.000 0.541 259 D N 1.862 122.159 120.400 -0.172 0.000 2.399 259 D HA -0.001 4.874 4.640 0.391 0.000 0.241 259 D C 0.913 177.115 176.300 -0.165 0.000 1.133 259 D CA -0.538 53.373 54.000 -0.148 0.000 0.890 259 D CB 0.813 41.534 40.800 -0.132 0.000 1.201 259 D HN 0.362 nan 8.370 nan 0.000 0.432 260 D N 2.692 123.017 120.400 -0.125 0.000 2.190 260 D HA -0.169 4.706 4.640 0.391 0.000 0.200 260 D C 1.907 178.122 176.300 -0.141 0.000 0.992 260 D CA 1.071 55.002 54.000 -0.115 0.000 0.854 260 D CB 0.093 40.844 40.800 -0.081 0.000 0.936 260 D HN 0.426 nan 8.370 nan 0.000 0.462 261 R N 0.199 120.609 120.500 -0.150 0.000 2.120 261 R HA -0.067 4.507 4.340 0.391 0.000 0.234 261 R C 1.434 177.590 176.300 -0.241 0.000 1.123 261 R CA 1.217 57.221 56.100 -0.160 0.000 0.975 261 R CB 0.121 30.343 30.300 -0.131 0.000 0.866 261 R HN 0.203 nan 8.270 nan 0.000 0.446 262 D N -0.807 119.381 120.400 -0.352 0.000 2.324 262 D HA -0.042 4.833 4.640 0.391 0.000 0.212 262 D C 1.783 177.659 176.300 -0.707 0.000 0.984 262 D CA 0.329 53.940 54.000 -0.648 0.000 0.885 262 D CB -0.316 39.891 40.800 -0.988 0.000 0.996 262 D HN -0.046 nan 8.370 nan 0.000 0.505 263 V N 2.067 121.721 119.914 -0.434 0.000 2.277 263 V HA -0.288 4.066 4.120 0.391 0.000 0.255 263 V C 2.157 178.153 176.094 -0.164 0.000 1.074 263 V CA 1.548 63.709 62.300 -0.232 0.000 1.058 263 V CB -0.292 31.457 31.823 -0.123 0.000 0.656 263 V HN 0.133 nan 8.190 nan 0.000 0.449 264 I N -0.178 120.284 120.570 -0.181 0.000 2.394 264 I HA -0.164 4.241 4.170 0.391 0.000 0.251 264 I C 2.542 178.530 176.117 -0.215 0.000 1.136 264 I CA 2.026 63.238 61.300 -0.147 0.000 1.425 264 I CB -1.488 36.440 38.000 -0.121 0.000 1.079 264 I HN 0.438 nan 8.210 nan 0.000 0.425 265 R N 0.232 120.543 120.500 -0.314 0.000 2.115 265 R HA -0.177 4.397 4.340 0.391 0.000 0.226 265 R C 2.239 178.274 176.300 -0.441 0.000 1.100 265 R CA 1.260 57.076 56.100 -0.473 0.000 0.980 265 R CB -0.140 29.834 30.300 -0.545 0.000 0.875 265 R HN 0.158 nan 8.270 nan 0.000 0.445 266 Y N 0.912 121.025 120.300 -0.312 0.000 2.314 266 Y HA -0.032 4.753 4.550 0.392 0.000 0.293 266 Y C 2.095 178.027 175.900 0.054 0.000 1.129 266 Y CA 0.313 58.407 58.100 -0.010 0.000 1.201 266 Y CB -0.538 38.093 38.460 0.285 0.000 0.999 266 Y HN 0.037 nan 8.280 nan 0.000 0.541 267 L N -0.157 121.139 121.223 0.121 0.000 2.056 267 L HA -0.219 4.355 4.340 0.391 0.000 0.207 267 L C 2.315 179.191 176.870 0.009 0.000 1.078 267 L CA 1.443 56.326 54.840 0.071 0.000 0.749 267 L CB -0.438 41.647 42.059 0.043 0.000 0.901 267 L HN 0.092 nan 8.230 nan 0.000 0.433 268 K N -0.983 119.372 120.400 -0.076 0.000 2.057 268 K HA -0.172 4.382 4.320 0.391 0.000 0.206 268 K C 2.154 178.715 176.600 -0.066 0.000 1.050 268 K CA 1.313 57.520 56.287 -0.133 0.000 0.935 268 K CB -0.206 32.097 32.500 -0.329 0.000 0.715 268 K HN 0.141 nan 8.250 nan 0.000 0.439 269 Y N -0.151 119.926 120.300 -0.370 0.000 2.153 269 Y HA -0.093 4.692 4.550 0.392 0.000 0.289 269 Y C 1.957 177.423 175.900 -0.724 0.000 1.127 269 Y CA 0.827 58.538 58.100 -0.647 0.000 1.131 269 Y CB -0.570 37.251 38.460 -1.066 0.000 0.995 269 Y HN -0.046 nan 8.280 nan 0.000 0.505 270 F N -0.685 119.282 119.950 0.030 0.000 2.749 270 F HA 0.166 4.928 4.527 0.391 0.000 0.300 270 F C 1.116 176.858 175.800 -0.096 0.000 1.103 270 F CA 0.220 58.180 58.000 -0.067 0.000 1.342 270 F CB -0.483 38.424 39.000 -0.155 0.000 1.098 270 F HN -0.135 nan 8.300 nan 0.000 0.586 271 T N -3.696 110.858 114.554 -0.001 0.000 2.940 271 T HA 0.420 5.005 4.350 0.391 0.000 0.288 271 T C -0.125 174.478 174.700 -0.162 0.000 1.045 271 T CA -0.441 61.681 62.100 0.037 0.000 1.018 271 T CB 1.289 70.217 68.868 0.099 0.000 1.151 271 T HN -0.065 nan 8.240 nan 0.000 0.529 272 F N 0.466 120.468 119.950 0.086 0.000 2.639 272 F HA 0.436 5.197 4.527 0.391 0.000 0.300 272 F C 0.550 176.395 175.800 0.076 0.000 1.109 272 F CA -0.708 57.339 58.000 0.079 0.000 1.335 272 F CB 0.030 39.074 39.000 0.073 0.000 1.014 272 F HN 0.237 nan 8.300 nan 0.000 0.537 273 L N 0.648 121.974 121.223 0.172 0.000 2.426 273 L HA 0.158 4.733 4.340 0.391 0.000 0.271 273 L C 1.134 178.080 176.870 0.127 0.000 1.169 273 L CA -0.423 54.499 54.840 0.136 0.000 0.836 273 L CB 0.569 42.698 42.059 0.117 0.000 1.112 273 L HN 0.205 nan 8.230 nan 0.000 0.465 274 S N 1.926 117.682 115.700 0.095 0.000 2.626 274 S HA 0.076 4.781 4.470 0.391 0.000 0.257 274 S C 0.914 175.545 174.600 0.053 0.000 1.288 274 S CA -0.479 57.751 58.200 0.051 0.000 0.980 274 S CB 1.074 64.277 63.200 0.006 0.000 0.975 274 S HN 0.703 nan 8.310 nan 0.000 0.577 275 K N 0.309 120.647 120.400 -0.104 0.000 2.057 275 K HA -0.103 4.452 4.320 0.391 0.000 0.206 275 K C 2.209 178.747 176.600 -0.103 0.000 1.050 275 K CA 1.547 57.646 56.287 -0.314 0.000 0.935 275 K CB -0.380 31.610 32.500 -0.850 0.000 0.715 275 K HN 0.657 nan 8.250 nan 0.000 0.439 276 E N 0.456 120.600 120.200 -0.094 0.000 2.150 276 E HA -0.141 4.444 4.350 0.391 0.000 0.193 276 E C 1.755 178.363 176.600 0.012 0.000 0.985 276 E CA 1.373 57.748 56.400 -0.041 0.000 0.814 276 E CB -0.183 29.489 29.700 -0.048 0.000 0.752 276 E HN 0.536 nan 8.360 nan 0.000 0.466 277 E N -0.035 120.184 120.200 0.033 0.000 2.046 277 E HA -0.023 4.562 4.350 0.391 0.000 0.190 277 E C 2.243 178.890 176.600 0.078 0.000 0.982 277 E CA 0.972 57.404 56.400 0.054 0.000 0.800 277 E CB -0.210 29.528 29.700 0.062 0.000 0.756 277 E HN 0.337 nan 8.360 nan 0.000 0.449 278 I N 1.497 122.141 120.570 0.124 0.000 2.226 278 I HA -0.275 4.130 4.170 0.391 0.000 0.245 278 I C 2.249 178.450 176.117 0.140 0.000 1.100 278 I CA 1.315 62.711 61.300 0.160 0.000 1.374 278 I CB -0.163 38.007 38.000 0.285 0.000 1.057 278 I HN 0.096 nan 8.210 nan 0.000 0.413 279 E N 0.740 121.026 120.200 0.144 0.000 2.051 279 E HA -0.227 4.358 4.350 0.391 0.000 0.192 279 E C 2.383 179.019 176.600 0.061 0.000 0.991 279 E CA 1.274 57.739 56.400 0.108 0.000 0.799 279 E CB -0.244 29.505 29.700 0.081 0.000 0.748 279 E HN 0.521 nan 8.360 nan 0.000 0.449 280 A N 1.162 124.010 122.820 0.047 0.000 1.917 280 A HA -0.200 4.355 4.320 0.391 0.000 0.219 280 A C 2.177 179.779 177.584 0.031 0.000 1.182 280 A CA 1.216 53.273 52.037 0.032 0.000 0.633 280 A CB -0.686 18.330 19.000 0.028 0.000 0.819 280 A HN 0.172 nan 8.150 nan 0.000 0.448 281 L N -1.143 120.103 121.223 0.038 0.000 2.141 281 L HA -0.179 4.396 4.340 0.391 0.000 0.209 281 L C 2.581 179.462 176.870 0.019 0.000 1.094 281 L CA 1.647 56.505 54.840 0.030 0.000 0.763 281 L CB -0.303 41.779 42.059 0.037 0.000 0.908 281 L HN 0.618 nan 8.230 nan 0.000 0.437 282 E N -0.317 119.897 120.200 0.024 0.000 2.072 282 E HA -0.266 4.319 4.350 0.391 0.000 0.191 282 E C 2.160 178.764 176.600 0.006 0.000 0.985 282 E CA 1.132 57.538 56.400 0.011 0.000 0.801 282 E CB 0.174 29.888 29.700 0.024 0.000 0.750 282 E HN 0.356 nan 8.360 nan 0.000 0.452 283 Q N -0.095 119.713 119.800 0.013 0.000 2.079 283 Q HA -0.110 4.465 4.340 0.391 0.000 0.200 283 Q C 2.284 178.287 176.000 0.006 0.000 0.974 283 Q CA 2.268 58.076 55.803 0.009 0.000 0.840 283 Q CB -0.372 28.374 28.738 0.013 0.000 0.898 283 Q HN 0.499 nan 8.270 nan 0.000 0.430 284 E N 0.548 120.753 120.200 0.009 0.000 2.106 284 E HA -0.118 4.467 4.350 0.391 0.000 0.192 284 E C 1.764 178.365 176.600 0.001 0.000 0.984 284 E CA 1.249 57.654 56.400 0.007 0.000 0.806 284 E CB -0.835 28.872 29.700 0.012 0.000 0.750 284 E HN 0.312 nan 8.360 nan 0.000 0.458 285 L N 0.306 121.526 121.223 -0.003 0.000 2.083 285 L HA -0.031 4.544 4.340 0.391 0.000 0.209 285 L C 2.553 179.413 176.870 -0.016 0.000 1.083 285 L CA 2.585 57.417 54.840 -0.014 0.000 0.752 285 L CB -0.321 41.724 42.059 -0.023 0.000 0.899 285 L HN 0.365 nan 8.230 nan 0.000 0.433 286 R N -0.847 119.645 120.500 -0.012 0.000 2.062 286 R HA -0.137 4.438 4.340 0.391 0.000 0.231 286 R C 2.153 178.448 176.300 -0.009 0.000 1.136 286 R CA 1.735 57.828 56.100 -0.012 0.000 0.948 286 R CB -0.207 30.088 30.300 -0.008 0.000 0.845 286 R HN 0.388 nan 8.270 nan 0.000 0.430 287 E N -0.842 119.355 120.200 -0.005 0.000 2.112 287 E HA 0.063 4.648 4.350 0.391 0.000 0.190 287 E C 0.316 176.914 176.600 -0.003 0.000 0.979 287 E CA 0.896 57.294 56.400 -0.003 0.000 0.814 287 E CB 0.564 30.264 29.700 0.000 0.000 0.762 287 E HN 0.556 nan 8.360 nan 0.000 0.460 288 A N 0.759 123.578 122.820 -0.003 0.000 3.370 288 A HA 0.403 4.957 4.320 0.391 0.000 0.295 288 A C -2.122 175.460 177.584 -0.004 0.000 1.030 288 A CA -0.960 51.076 52.037 -0.002 0.000 0.883 288 A CB 0.621 19.623 19.000 0.003 0.000 1.191 288 A HN 0.117 nan 8.150 nan 0.000 0.507 289 P HA 0.075 nan 4.420 nan 0.000 0.242 289 P C 0.852 178.144 177.300 -0.013 0.000 1.197 289 P CA 1.532 64.623 63.100 -0.015 0.000 0.765 289 P CB 0.291 31.978 31.700 -0.021 0.000 0.936 290 E N 0.378 120.573 120.200 -0.008 0.000 2.452 290 E HA 0.007 4.591 4.350 0.391 0.000 0.197 290 E C 1.983 178.584 176.600 0.001 0.000 1.022 290 E CA 0.342 56.739 56.400 -0.005 0.000 0.890 290 E CB -0.688 29.011 29.700 -0.003 0.000 0.918 290 E HN 0.068 nan 8.360 nan 0.000 0.496 291 K N -0.349 120.053 120.400 0.003 0.000 2.103 291 K HA 0.021 4.576 4.320 0.391 0.000 0.204 291 K C 1.004 177.611 176.600 0.012 0.000 1.052 291 K CA 0.544 56.838 56.287 0.010 0.000 0.945 291 K CB -0.236 32.271 32.500 0.012 0.000 0.722 291 K HN 0.526 nan 8.250 nan 0.000 0.443 292 R N -1.952 118.550 120.500 0.004 0.000 3.532 292 R HA -0.213 4.362 4.340 0.391 0.000 0.284 292 R C 1.058 177.363 176.300 0.009 0.000 1.140 292 R CA 0.524 56.623 56.100 -0.001 0.000 0.768 292 R CB -2.331 27.967 30.300 -0.003 0.000 1.252 292 R HN 0.458 nan 8.270 nan 0.000 0.454 293 A N 0.163 122.991 122.820 0.013 0.000 1.933 293 A HA 0.006 4.561 4.320 0.391 0.000 0.218 293 A C 2.233 179.831 177.584 0.023 0.000 1.175 293 A CA 1.760 53.811 52.037 0.023 0.000 0.628 293 A CB -0.215 18.798 19.000 0.023 0.000 0.814 293 A HN 0.585 nan 8.150 nan 0.000 0.444 294 A N -0.902 121.925 122.820 0.011 0.000 1.873 294 A HA -0.148 4.406 4.320 0.391 0.000 0.215 294 A C 2.106 179.697 177.584 0.013 0.000 1.186 294 A CA 1.824 53.867 52.037 0.011 0.000 0.616 294 A CB -0.507 18.488 19.000 -0.007 0.000 0.823 294 A HN 0.509 nan 8.150 nan 0.000 0.442 295 Q N -0.250 119.549 119.800 -0.002 0.000 2.084 295 Q HA -0.113 4.462 4.340 0.391 0.000 0.202 295 Q C 2.368 178.359 176.000 -0.015 0.000 0.978 295 Q CA 2.171 57.967 55.803 -0.013 0.000 0.844 295 Q CB -0.231 28.483 28.738 -0.040 0.000 0.898 295 Q HN 0.512 nan 8.270 nan 0.000 0.426 296 K N -0.615 119.789 120.400 0.006 0.000 2.057 296 K HA -0.068 4.487 4.320 0.391 0.000 0.206 296 K C 2.385 179.021 176.600 0.061 0.000 1.050 296 K CA 1.560 57.869 56.287 0.036 0.000 0.935 296 K CB -1.115 31.433 32.500 0.080 0.000 0.715 296 K HN 0.459 nan 8.250 nan 0.000 0.439 297 T N 1.705 116.293 114.554 0.057 0.000 2.720 297 T HA -0.133 4.452 4.350 0.391 0.000 0.268 297 T C 1.810 176.542 174.700 0.054 0.000 1.037 297 T CA 1.561 63.700 62.100 0.065 0.000 1.144 297 T CB -0.397 68.507 68.868 0.060 0.000 0.864 297 T HN 0.168 nan 8.240 nan 0.000 0.444 298 L N 1.655 122.899 121.223 0.035 0.000 1.994 298 L HA 0.057 4.632 4.340 0.391 0.000 0.208 298 L C 2.698 179.530 176.870 -0.063 0.000 1.071 298 L CA 2.096 56.938 54.840 0.003 0.000 0.745 298 L CB -1.200 40.896 42.059 0.062 0.000 0.892 298 L HN 0.224 nan 8.230 nan 0.000 0.431 299 A N -0.663 122.143 122.820 -0.024 0.000 1.892 299 A HA -0.292 4.263 4.320 0.391 0.000 0.218 299 A C 2.167 179.831 177.584 0.134 0.000 1.188 299 A CA 2.264 54.278 52.037 -0.040 0.000 0.631 299 A CB -0.793 17.992 19.000 -0.358 0.000 0.822 299 A HN 0.680 nan 8.150 nan 0.000 0.447 300 E N -0.892 119.421 120.200 0.189 0.000 2.072 300 E HA -0.132 4.453 4.350 0.391 0.000 0.190 300 E C 2.110 178.815 176.600 0.175 0.000 0.982 300 E CA 0.880 57.431 56.400 0.251 0.000 0.803 300 E CB -0.112 29.715 29.700 0.212 0.000 0.755 300 E HN 0.498 nan 8.360 nan 0.000 0.453 301 E N 0.532 120.799 120.200 0.113 0.000 2.031 301 E HA -0.149 4.436 4.350 0.391 0.000 0.193 301 E C 2.336 178.996 176.600 0.101 0.000 0.994 301 E CA 0.980 57.443 56.400 0.106 0.000 0.800 301 E CB -0.275 29.480 29.700 0.092 0.000 0.752 301 E HN 0.122 nan 8.360 nan 0.000 0.447 302 V N 1.090 120.997 119.914 -0.012 0.000 2.379 302 V HA -0.184 4.170 4.120 0.391 0.000 0.245 302 V C 2.348 178.586 176.094 0.240 0.000 1.044 302 V CA 2.025 64.290 62.300 -0.059 0.000 1.036 302 V CB -0.988 30.406 31.823 -0.715 0.000 0.664 302 V HN 0.239 nan 8.190 nan 0.000 0.453 303 T N -0.586 114.180 114.554 0.355 0.000 2.833 303 T HA -0.190 4.395 4.350 0.391 0.000 0.269 303 T C 1.941 176.813 174.700 0.287 0.000 1.054 303 T CA 1.309 63.725 62.100 0.526 0.000 1.135 303 T CB -0.163 69.097 68.868 0.653 0.000 0.869 303 T HN 0.395 nan 8.240 nan 0.000 0.466 304 K N 0.524 121.050 120.400 0.211 0.000 2.057 304 K HA 0.061 4.616 4.320 0.391 0.000 0.206 304 K C 2.261 178.908 176.600 0.079 0.000 1.050 304 K CA 0.837 57.203 56.287 0.132 0.000 0.935 304 K CB -0.327 32.242 32.500 0.114 0.000 0.715 304 K HN 0.278 nan 8.250 nan 0.000 0.439 305 L N 0.386 121.676 121.223 0.111 0.000 1.970 305 L HA -0.255 4.320 4.340 0.391 0.000 0.212 305 L C 2.348 179.227 176.870 0.014 0.000 1.071 305 L CA 1.344 56.254 54.840 0.117 0.000 0.751 305 L CB -0.416 41.801 42.059 0.263 0.000 0.889 305 L HN 0.010 nan 8.230 nan 0.000 0.432 306 V N -1.543 118.389 119.914 0.030 0.000 2.346 306 V HA -0.219 4.135 4.120 0.391 0.000 0.244 306 V C 2.029 177.837 176.094 -0.476 0.000 1.037 306 V CA 1.555 63.718 62.300 -0.229 0.000 1.029 306 V CB -0.571 31.035 31.823 -0.362 0.000 0.663 306 V HN 0.474 nan 8.190 nan 0.000 0.454 307 H N -0.696 118.316 119.070 -0.096 0.000 2.885 307 H HA 0.443 5.234 4.556 0.391 0.000 0.260 307 H C 1.166 176.466 175.328 -0.046 0.000 0.985 307 H CA 0.889 56.884 56.048 -0.088 0.000 1.210 307 H CB 0.895 30.613 29.762 -0.073 0.000 1.466 307 H HN 0.487 nan 8.280 nan 0.000 0.493 308 G N 1.483 110.325 108.800 0.070 0.000 2.699 308 G HA2 -0.220 3.975 3.960 0.391 0.000 0.686 308 G HA3 -0.220 3.975 3.960 0.391 0.000 0.686 308 G C 0.559 175.503 174.900 0.074 0.000 1.301 308 G CA -0.097 45.029 45.100 0.044 0.000 0.816 308 G HN 0.121 nan 8.290 nan 0.000 0.595 309 E N 0.602 120.834 120.200 0.053 0.000 2.070 309 E HA -0.202 4.383 4.350 0.391 0.000 0.197 309 E C 2.935 179.560 176.600 0.042 0.000 1.004 309 E CA 2.646 59.077 56.400 0.052 0.000 0.805 309 E CB -0.514 29.207 29.700 0.035 0.000 0.744 309 E HN 1.010 nan 8.360 nan 0.000 0.451 310 E N 0.742 120.960 120.200 0.030 0.000 2.051 310 E HA -0.102 4.482 4.350 0.391 0.000 0.192 310 E C 2.110 178.722 176.600 0.020 0.000 0.991 310 E CA 1.734 58.145 56.400 0.018 0.000 0.799 310 E CB -0.810 28.897 29.700 0.011 0.000 0.748 310 E HN 0.335 nan 8.360 nan 0.000 0.449 311 A N 0.211 123.053 122.820 0.036 0.000 1.902 311 A HA 0.091 4.645 4.320 0.391 0.000 0.217 311 A C 2.469 180.085 177.584 0.053 0.000 1.181 311 A CA 1.841 53.901 52.037 0.037 0.000 0.623 311 A CB -0.480 18.558 19.000 0.065 0.000 0.818 311 A HN 0.654 nan 8.150 nan 0.000 0.443 312 L N -0.197 121.077 121.223 0.084 0.000 2.046 312 L HA -0.119 4.455 4.340 0.391 0.000 0.208 312 L C 2.354 179.216 176.870 -0.013 0.000 1.077 312 L CA 1.994 56.883 54.840 0.082 0.000 0.747 312 L CB -0.674 41.461 42.059 0.126 0.000 0.896 312 L HN 0.342 nan 8.230 nan 0.000 0.432 313 R N -0.845 119.655 120.500 0.001 0.000 2.091 313 R HA -0.184 4.391 4.340 0.391 0.000 0.238 313 R C 2.266 178.540 176.300 -0.043 0.000 1.136 313 R CA 2.078 58.168 56.100 -0.018 0.000 0.959 313 R CB -0.289 30.010 30.300 -0.001 0.000 0.856 313 R HN 0.620 nan 8.270 nan 0.000 0.437 314 Q N -0.408 119.371 119.800 -0.035 0.000 2.046 314 Q HA -0.082 4.493 4.340 0.391 0.000 0.200 314 Q C 2.219 178.182 176.000 -0.062 0.000 0.975 314 Q CA 1.352 57.131 55.803 -0.041 0.000 0.836 314 Q CB -0.149 28.574 28.738 -0.024 0.000 0.896 314 Q HN 0.326 nan 8.270 nan 0.000 0.428 315 A N 1.388 124.165 122.820 -0.072 0.000 1.892 315 A HA -0.209 4.346 4.320 0.391 0.000 0.218 315 A C 2.089 179.486 177.584 -0.311 0.000 1.188 315 A CA 1.380 53.349 52.037 -0.113 0.000 0.631 315 A CB -0.757 18.134 19.000 -0.181 0.000 0.822 315 A HN 0.306 nan 8.150 nan 0.000 0.447 316 I N -0.176 120.158 120.570 -0.393 0.000 2.179 316 I HA -0.306 4.099 4.170 0.391 0.000 0.242 316 I C 2.762 178.816 176.117 -0.106 0.000 1.088 316 I CA 1.900 63.022 61.300 -0.297 0.000 1.357 316 I CB -0.425 37.476 38.000 -0.165 0.000 1.051 316 I HN 0.483 nan 8.210 nan 0.000 0.409 317 R N 1.261 121.712 120.500 -0.081 0.000 2.115 317 R HA -0.035 4.539 4.340 0.391 0.000 0.226 317 R C 2.071 178.335 176.300 -0.060 0.000 1.100 317 R CA 1.143 57.214 56.100 -0.048 0.000 0.980 317 R CB -0.635 29.642 30.300 -0.038 0.000 0.875 317 R HN 0.308 nan 8.270 nan 0.000 0.445 318 I N 2.044 122.560 120.570 -0.090 0.000 2.315 318 I HA -0.126 4.279 4.170 0.391 0.000 0.248 318 I C 1.817 177.860 176.117 -0.124 0.000 1.117 318 I CA 0.784 61.981 61.300 -0.171 0.000 1.404 318 I CB -0.809 36.985 38.000 -0.344 0.000 1.071 318 I HN 0.406 nan 8.210 nan 0.000 0.419 319 S N 0.000 115.720 115.700 0.034 0.000 2.498 319 S HA 0.000 4.705 4.470 0.391 0.000 0.327 319 S CA 0.000 58.312 58.200 0.186 0.000 1.107 319 S CB 0.000 63.386 63.200 0.310 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517