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 1uf2_1_S DATA FIRST_RESID 1 DATA SEQUENCE MSRQMWLDTS ALLEAISEYV VRCNGDTFSG LTTGDFNALS NMFTQLSVSS DATA SEQUENCE AGYVSDPRVP LQTMSNMFVS FITSTDRCGY MLRKTWFNSD TKPTVSDDFI DATA SEQUENCE TTYIRPRLQV PMSDTVRQLN NLSLQPSAKP KLYERQNAIM KGLDIPYSEP DATA SEQUENCE IEPCKLFRSV AGQTGNIPMM GILATPPAAQ QQPFFVAERR RILFGIRSNA DATA SEQUENCE AIPAGAYQFV VPAWASVLSV TGAYVYFTNS FFGTIIAGVT ATATAADAAT DATA SEQUENCE TFTVPTDANN LPVQTDSRLS FSLGGGNINL ELGVAKTGFC VAIEGEFTIL DATA SEQUENCE ANRSQAYYTL NSITQTPTSI DDFDVSDFLT TFLSQLRACG QYEIFSDAMD DATA SEQUENCE QLTNSLITNY MDPPAIPAGL AFTSPWFRFS ERARTILALQ NVDLNIRKLI DATA SEQUENCE VRHLWVITSL IAVFGRYYRP N 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 0.000 176.770 176.300 0.783 0.000 1.140 1 M CA 0.000 55.618 55.300 0.530 0.000 0.988 1 M CB 0.000 32.733 32.600 0.222 0.000 1.302 2 S N 1.747 117.713 115.700 0.443 0.000 2.574 2 S HA -0.115 4.355 4.470 -0.000 0.000 0.302 2 S C 0.929 175.724 174.600 0.324 0.000 1.270 2 S CA 0.858 59.233 58.200 0.292 0.000 1.040 2 S CB 0.172 63.457 63.200 0.142 0.000 0.767 2 S HN 0.567 nan 8.310 nan 0.000 0.494 3 R N 1.937 122.325 120.500 -0.188 0.000 2.096 3 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 3 R C 2.037 178.314 176.300 -0.039 0.000 1.127 3 R CA 1.499 57.258 56.100 -0.568 0.000 0.968 3 R CB -0.387 29.223 30.300 -1.151 0.000 0.861 3 R HN 0.568 nan 8.270 nan 0.000 0.440 4 Q N 1.314 121.098 119.800 -0.027 0.000 2.084 4 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 4 Q C 2.169 178.259 176.000 0.150 0.000 0.978 4 Q CA 2.024 57.854 55.803 0.045 0.000 0.844 4 Q CB -0.146 28.600 28.738 0.013 0.000 0.898 4 Q HN 0.451 nan 8.270 nan 0.000 0.426 5 M N -1.787 117.929 119.600 0.193 0.000 2.108 5 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 5 M C 1.700 178.134 176.300 0.223 0.000 1.066 5 M CA 1.653 57.055 55.300 0.170 0.000 1.107 5 M CB -0.568 32.124 32.600 0.152 0.000 1.356 5 M HN 0.289 nan 8.290 nan 0.000 0.406 6 W N 0.934 122.397 121.300 0.272 0.000 2.358 6 W HA -0.143 4.517 4.660 -0.000 0.000 0.303 6 W C 2.175 178.878 176.519 0.307 0.000 1.208 6 W CA 1.059 58.608 57.345 0.341 0.000 1.274 6 W CB -0.594 29.141 29.460 0.459 0.000 1.138 6 W HN 0.124 nan 8.180 nan 0.000 0.515 7 L N -0.339 121.154 121.223 0.450 0.000 1.994 7 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 7 L C 2.022 179.042 176.870 0.251 0.000 1.071 7 L CA 1.663 56.719 54.840 0.361 0.000 0.745 7 L CB -1.115 41.123 42.059 0.299 0.000 0.892 7 L HN -0.123 nan 8.230 nan 0.000 0.431 8 D N -0.593 119.910 120.400 0.171 0.000 2.172 8 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 8 D C 2.128 178.426 176.300 -0.003 0.000 0.999 8 D CA 1.708 55.734 54.000 0.044 0.000 0.856 8 D CB -0.117 40.704 40.800 0.034 0.000 0.934 8 D HN 0.229 nan 8.370 nan 0.000 0.453 9 T N -1.179 113.415 114.554 0.067 0.000 2.851 9 T HA -0.119 4.231 4.350 -0.000 0.000 0.262 9 T C 1.973 176.650 174.700 -0.038 0.000 1.043 9 T CA 1.258 63.375 62.100 0.029 0.000 1.140 9 T CB -0.316 68.607 68.868 0.092 0.000 0.872 9 T HN 0.100 nan 8.240 nan 0.000 0.446 10 S N 1.462 117.225 115.700 0.105 0.000 2.374 10 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 10 S C 2.392 176.925 174.600 -0.112 0.000 1.037 10 S CA 1.586 59.772 58.200 -0.024 0.000 1.024 10 S CB -0.575 62.792 63.200 0.278 0.000 0.861 10 S HN 0.489 nan 8.310 nan 0.000 0.456 11 A N 1.432 124.181 122.820 -0.118 0.000 1.908 11 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 11 A C 2.230 179.672 177.584 -0.237 0.000 1.181 11 A CA 1.801 53.653 52.037 -0.309 0.000 0.627 11 A CB -1.016 17.582 19.000 -0.671 0.000 0.818 11 A HN 0.627 nan 8.150 nan 0.000 0.445 12 L N -0.285 120.818 121.223 -0.200 0.000 2.046 12 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 12 L C 2.283 179.053 176.870 -0.167 0.000 1.077 12 L CA 1.671 56.404 54.840 -0.178 0.000 0.747 12 L CB -0.467 41.502 42.059 -0.150 0.000 0.896 12 L HN 0.410 nan 8.230 nan 0.000 0.432 13 L N -0.751 120.351 121.223 -0.202 0.000 2.046 13 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 13 L C 2.546 179.356 176.870 -0.100 0.000 1.077 13 L CA 1.480 56.208 54.840 -0.187 0.000 0.747 13 L CB -0.590 41.240 42.059 -0.381 0.000 0.896 13 L HN 0.379 nan 8.230 nan 0.000 0.432 14 E N -0.081 120.058 120.200 -0.102 0.000 2.204 14 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 14 E C 2.216 178.820 176.600 0.007 0.000 0.990 14 E CA 1.020 57.406 56.400 -0.024 0.000 0.821 14 E CB -0.025 29.670 29.700 -0.009 0.000 0.750 14 E HN 0.502 nan 8.360 nan 0.000 0.477 15 A N 1.189 123.988 122.820 -0.036 0.000 1.897 15 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 15 A C 2.135 179.742 177.584 0.039 0.000 1.181 15 A CA 0.699 52.743 52.037 0.011 0.000 0.620 15 A CB -0.421 18.523 19.000 -0.094 0.000 0.821 15 A HN 0.102 nan 8.150 nan 0.000 0.443 16 I N -0.379 120.153 120.570 -0.063 0.000 2.127 16 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 16 I C 2.917 179.050 176.117 0.027 0.000 1.075 16 I CA 1.662 62.897 61.300 -0.109 0.000 1.334 16 I CB -0.296 37.626 38.000 -0.130 0.000 1.040 16 I HN 0.467 nan 8.210 nan 0.000 0.405 17 S N 0.414 116.163 115.700 0.082 0.000 2.359 17 S HA -0.318 4.152 4.470 -0.000 0.000 0.223 17 S C 2.062 176.723 174.600 0.102 0.000 1.039 17 S CA 2.121 60.394 58.200 0.123 0.000 1.042 17 S CB -0.421 62.847 63.200 0.113 0.000 0.915 17 S HN 0.473 nan 8.310 nan 0.000 0.439 18 E N -0.786 119.474 120.200 0.101 0.000 2.048 18 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 18 E C 1.799 178.398 176.600 -0.002 0.000 1.021 18 E CA 1.916 58.351 56.400 0.058 0.000 0.825 18 E CB -0.369 29.381 29.700 0.082 0.000 0.756 18 E HN 0.775 nan 8.360 nan 0.000 0.454 19 Y N -0.299 119.979 120.300 -0.037 0.000 2.574 19 Y HA -0.110 4.440 4.550 -0.000 0.000 0.294 19 Y C 2.068 177.963 175.900 -0.009 0.000 1.142 19 Y CA 0.393 58.468 58.100 -0.041 0.000 1.314 19 Y CB 0.019 38.418 38.460 -0.102 0.000 0.991 19 Y HN -0.007 nan 8.280 nan 0.000 0.555 20 V N -1.323 118.660 119.914 0.115 0.000 2.302 20 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 20 V C 2.125 178.264 176.094 0.074 0.000 1.036 20 V CA 1.603 63.974 62.300 0.118 0.000 1.020 20 V CB -0.674 31.238 31.823 0.148 0.000 0.657 20 V HN 0.194 nan 8.190 nan 0.000 0.453 21 V N -0.040 119.902 119.914 0.047 0.000 2.594 21 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 21 V C 2.482 178.567 176.094 -0.015 0.000 1.069 21 V CA 1.746 64.057 62.300 0.017 0.000 1.082 21 V CB -0.996 30.832 31.823 0.008 0.000 0.680 21 V HN 0.447 nan 8.190 nan 0.000 0.469 22 R N -0.640 119.830 120.500 -0.050 0.000 2.090 22 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 22 R C 2.124 178.411 176.300 -0.022 0.000 1.110 22 R CA 1.723 57.770 56.100 -0.087 0.000 0.973 22 R CB -0.433 29.725 30.300 -0.236 0.000 0.869 22 R HN 0.480 nan 8.270 nan 0.000 0.440 23 C N 0.593 119.907 119.300 0.023 0.000 2.594 23 C HA 0.113 4.573 4.460 -0.000 0.000 0.265 23 C C 0.938 175.910 174.990 -0.029 0.000 1.351 23 C CA -0.906 58.131 59.018 0.033 0.000 1.744 23 C CB -1.410 26.410 27.740 0.132 0.000 1.890 23 C HN 0.360 nan 8.230 nan 0.000 0.551 24 N N 1.260 119.951 118.700 -0.015 0.000 2.414 24 N HA 0.225 4.965 4.740 -0.000 0.000 0.268 24 N C 1.112 176.576 175.510 -0.076 0.000 1.286 24 N CA 1.370 54.398 53.050 -0.036 0.000 0.896 24 N CB -0.032 38.449 38.487 -0.009 0.000 1.093 24 N HN 0.595 nan 8.380 nan 0.000 0.480 25 G N 3.339 112.053 108.800 -0.144 0.000 2.160 25 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 25 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 25 G C 0.045 174.752 174.900 -0.321 0.000 1.008 25 G CA 0.352 45.332 45.100 -0.200 0.000 0.724 25 G HN 0.684 nan 8.290 nan 0.000 0.514 26 D N -0.143 120.036 120.400 -0.367 0.000 2.563 26 D HA 0.180 4.820 4.640 -0.000 0.000 0.237 26 D C 1.081 177.075 176.300 -0.509 0.000 1.282 26 D CA 0.778 54.589 54.000 -0.315 0.000 0.816 26 D CB 0.386 41.188 40.800 0.003 0.000 1.066 26 D HN 0.499 nan 8.370 nan 0.000 0.501 27 T N -0.615 113.504 114.554 -0.725 0.000 3.316 27 T HA 0.429 4.779 4.350 -0.000 0.000 0.341 27 T C 0.161 174.473 174.700 -0.647 0.000 1.397 27 T CA -0.603 61.128 62.100 -0.614 0.000 1.085 27 T CB -0.834 67.695 68.868 -0.565 0.000 1.160 27 T HN -0.212 nan 8.240 nan 0.000 0.694 28 F N 1.423 121.299 119.950 -0.124 0.000 2.378 28 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 28 F C 2.175 177.932 175.800 -0.071 0.000 1.097 28 F CA -0.860 57.092 58.000 -0.079 0.000 1.079 28 F CB 1.059 40.032 39.000 -0.045 0.000 1.240 28 F HN 0.514 nan 8.300 nan 0.000 0.519 29 S N 1.178 116.965 115.700 0.145 0.000 2.377 29 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 29 S C 1.870 176.512 174.600 0.071 0.000 1.042 29 S CA 1.293 59.537 58.200 0.073 0.000 1.086 29 S CB -1.335 61.907 63.200 0.070 0.000 0.995 29 S HN 0.876 nan 8.310 nan 0.000 0.428 30 G N 2.056 110.905 108.800 0.081 0.000 3.262 30 G HA2 0.496 4.456 3.960 -0.000 0.000 0.228 30 G HA3 0.496 4.456 3.960 -0.000 0.000 0.228 30 G C 0.148 175.090 174.900 0.070 0.000 1.197 30 G CA 0.048 45.185 45.100 0.062 0.000 0.819 30 G HN 0.764 nan 8.290 nan 0.000 0.531 31 L N -3.982 117.296 121.223 0.093 0.000 2.466 31 L HA 0.709 5.049 4.340 -0.000 0.000 0.258 31 L C -1.265 175.682 176.870 0.129 0.000 0.973 31 L CA -0.854 54.047 54.840 0.101 0.000 0.826 31 L CB 1.879 43.995 42.059 0.095 0.000 1.372 31 L HN -0.240 nan 8.230 nan 0.000 0.409 32 T N 1.329 115.971 114.554 0.146 0.000 3.145 32 T HA 0.260 4.610 4.350 -0.000 0.000 0.362 32 T C 0.475 175.293 174.700 0.195 0.000 1.340 32 T CA -0.085 62.145 62.100 0.217 0.000 1.069 32 T CB 0.072 69.054 68.868 0.191 0.000 1.129 32 T HN 0.854 nan 8.240 nan 0.000 0.585 33 T N 0.473 115.154 114.554 0.212 0.000 2.937 33 T HA 0.208 4.558 4.350 -0.000 0.000 0.316 33 T C 1.862 176.671 174.700 0.182 0.000 1.079 33 T CA 0.035 62.242 62.100 0.179 0.000 1.131 33 T CB 0.974 69.950 68.868 0.181 0.000 1.000 33 T HN 0.436 nan 8.240 nan 0.000 0.549 34 G N 2.105 110.984 108.800 0.132 0.000 2.469 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 34 G C 1.069 176.060 174.900 0.151 0.000 1.150 34 G CA 1.007 46.175 45.100 0.114 0.000 0.763 34 G HN 0.822 nan 8.290 nan 0.000 0.561 35 D N -0.019 120.499 120.400 0.198 0.000 2.106 35 D HA -0.146 4.494 4.640 -0.000 0.000 0.191 35 D C 1.944 178.426 176.300 0.304 0.000 0.997 35 D CA 0.834 55.007 54.000 0.290 0.000 0.834 35 D CB -0.481 40.419 40.800 0.167 0.000 0.956 35 D HN 0.247 nan 8.370 nan 0.000 0.448 36 F N 1.404 121.415 119.950 0.100 0.000 2.095 36 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 36 F C 2.035 177.859 175.800 0.038 0.000 1.104 36 F CA 1.300 59.341 58.000 0.068 0.000 1.232 36 F CB -0.672 38.361 39.000 0.055 0.000 0.987 36 F HN -0.148 nan 8.300 nan 0.000 0.475 37 N N 0.504 119.167 118.700 -0.061 0.000 2.036 37 N HA -0.213 4.527 4.740 -0.000 0.000 0.195 37 N C 1.940 177.314 175.510 -0.227 0.000 1.037 37 N CA 2.093 55.036 53.050 -0.178 0.000 0.855 37 N CB -0.687 37.777 38.487 -0.039 0.000 1.033 37 N HN 0.344 nan 8.380 nan 0.000 0.423 38 A N 0.253 122.980 122.820 -0.157 0.000 1.908 38 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 38 A C 2.186 179.522 177.584 -0.413 0.000 1.181 38 A CA 1.529 53.393 52.037 -0.287 0.000 0.627 38 A CB -1.012 17.781 19.000 -0.346 0.000 0.818 38 A HN 0.418 nan 8.150 nan 0.000 0.445 39 L N 0.046 121.069 121.223 -0.334 0.000 2.012 39 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 39 L C 2.497 179.015 176.870 -0.586 0.000 1.073 39 L CA 2.642 57.212 54.840 -0.450 0.000 0.748 39 L CB -0.887 41.057 42.059 -0.192 0.000 0.891 39 L HN 0.299 nan 8.230 nan 0.000 0.431 40 S N 0.211 115.625 115.700 -0.476 0.000 2.359 40 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 40 S C 1.743 176.220 174.600 -0.205 0.000 1.035 40 S CA 1.537 59.548 58.200 -0.315 0.000 1.018 40 S CB -0.550 62.368 63.200 -0.469 0.000 0.876 40 S HN 0.580 nan 8.310 nan 0.000 0.448 41 N N 1.040 119.592 118.700 -0.247 0.000 2.244 41 N HA 0.033 4.773 4.740 -0.000 0.000 0.183 41 N C 1.636 177.026 175.510 -0.199 0.000 1.016 41 N CA 0.914 53.852 53.050 -0.187 0.000 0.866 41 N CB -0.305 38.073 38.487 -0.181 0.000 0.980 41 N HN 0.434 nan 8.380 nan 0.000 0.430 42 M N -0.423 118.991 119.600 -0.310 0.000 2.132 42 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 42 M C 1.773 177.954 176.300 -0.198 0.000 1.065 42 M CA 1.282 56.396 55.300 -0.310 0.000 1.122 42 M CB -0.416 31.916 32.600 -0.446 0.000 1.365 42 M HN 0.032 nan 8.290 nan 0.000 0.411 43 F N 0.290 120.144 119.950 -0.160 0.000 2.095 43 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 43 F C 2.613 178.333 175.800 -0.133 0.000 1.104 43 F CA 1.216 59.129 58.000 -0.144 0.000 1.232 43 F CB -0.725 38.175 39.000 -0.166 0.000 0.987 43 F HN 0.137 nan 8.300 nan 0.000 0.475 44 T N -0.666 113.920 114.554 0.053 0.000 2.737 44 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 44 T C 1.790 176.469 174.700 -0.035 0.000 1.040 44 T CA 1.310 63.399 62.100 -0.018 0.000 1.142 44 T CB -0.232 68.607 68.868 -0.047 0.000 0.861 44 T HN 0.252 nan 8.240 nan 0.000 0.456 45 Q N -0.018 119.751 119.800 -0.052 0.000 2.389 45 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 45 Q C 2.246 178.216 176.000 -0.052 0.000 0.944 45 Q CA 0.310 56.074 55.803 -0.065 0.000 0.908 45 Q CB -0.322 28.363 28.738 -0.088 0.000 1.002 45 Q HN 0.384 nan 8.270 nan 0.000 0.493 46 L N 1.200 122.416 121.223 -0.012 0.000 1.976 46 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 46 L C 1.369 178.256 176.870 0.028 0.000 1.071 46 L CA 1.421 56.284 54.840 0.038 0.000 0.746 46 L CB -0.912 41.210 42.059 0.105 0.000 0.890 46 L HN 0.122 nan 8.230 nan 0.000 0.432 47 S N -1.483 114.220 115.700 0.006 0.000 2.650 47 S HA 0.083 4.553 4.470 -0.000 0.000 0.251 47 S C 1.426 175.917 174.600 -0.182 0.000 1.325 47 S CA 0.015 58.163 58.200 -0.085 0.000 0.967 47 S CB -0.025 63.146 63.200 -0.049 0.000 1.000 47 S HN 0.168 nan 8.310 nan 0.000 0.584 48 V N 0.724 120.505 119.914 -0.221 0.000 2.239 48 V HA 0.042 4.162 4.120 -0.000 0.000 0.242 48 V C 1.967 177.986 176.094 -0.124 0.000 1.038 48 V CA 1.856 64.035 62.300 -0.202 0.000 1.002 48 V CB -1.593 30.114 31.823 -0.193 0.000 0.641 48 V HN 1.308 nan 8.190 nan 0.000 0.449 49 S N -3.042 112.602 115.700 -0.094 0.000 4.966 49 S HA -0.152 4.318 4.470 -0.000 0.000 0.077 49 S C 1.131 175.703 174.600 -0.046 0.000 1.005 49 S CA 0.431 58.594 58.200 -0.060 0.000 1.357 49 S CB -1.217 61.948 63.200 -0.057 0.000 1.106 49 S HN 0.341 nan 8.310 nan 0.000 0.393 50 S N 2.323 117.989 115.700 -0.056 0.000 2.805 50 S HA 0.541 5.011 4.470 -0.000 0.000 0.230 50 S C 1.269 175.846 174.600 -0.038 0.000 0.968 50 S CA 0.641 58.816 58.200 -0.042 0.000 0.976 50 S CB -0.090 63.081 63.200 -0.048 0.000 0.787 50 S HN 1.030 nan 8.310 nan 0.000 0.533 51 A N 0.850 123.644 122.820 -0.043 0.000 2.348 51 A HA 0.606 4.926 4.320 -0.000 0.000 0.224 51 A C 1.324 178.900 177.584 -0.014 0.000 1.227 51 A CA 0.232 52.248 52.037 -0.035 0.000 0.885 51 A CB -0.607 18.361 19.000 -0.054 0.000 0.933 51 A HN 0.659 nan 8.150 nan 0.000 0.506 52 G N -0.609 108.191 108.800 0.001 0.000 2.633 52 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 52 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 52 G C -0.009 174.932 174.900 0.068 0.000 1.310 52 G CA 0.176 45.300 45.100 0.041 0.000 0.914 52 G HN 1.042 nan 8.290 nan 0.000 0.569 53 Y N 0.238 120.522 120.300 -0.027 0.000 2.578 53 Y HA 0.362 4.912 4.550 -0.000 0.000 0.339 53 Y C 1.128 177.006 175.900 -0.036 0.000 1.231 53 Y CA 0.192 58.276 58.100 -0.027 0.000 1.461 53 Y CB 0.761 39.208 38.460 -0.021 0.000 1.323 53 Y HN 0.957 nan 8.280 nan 0.000 0.590 54 V N 3.554 122.977 119.914 -0.820 0.000 2.288 54 V HA 0.275 4.395 4.120 -0.000 0.000 0.266 54 V C 0.493 176.163 176.094 -0.707 0.000 1.048 54 V CA 0.199 62.138 62.300 -0.603 0.000 0.842 54 V CB 0.012 31.550 31.823 -0.474 0.000 1.064 54 V HN 0.878 nan 8.190 nan 0.000 0.472 55 S N 1.624 117.151 115.700 -0.289 0.000 2.439 55 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 55 S C 0.643 175.187 174.600 -0.093 0.000 1.029 55 S CA 0.720 58.883 58.200 -0.062 0.000 0.946 55 S CB 0.039 63.306 63.200 0.112 0.000 0.797 55 S HN 0.777 nan 8.310 nan 0.000 0.504 56 D N 1.705 122.015 120.400 -0.151 0.000 2.336 56 D HA 0.312 4.952 4.640 -0.000 0.000 0.248 56 D C -2.143 173.995 176.300 -0.270 0.000 1.326 56 D CA -2.120 51.786 54.000 -0.156 0.000 0.973 56 D CB 1.853 42.596 40.800 -0.093 0.000 1.255 56 D HN -0.051 nan 8.370 nan 0.000 0.558 57 P HA -0.206 nan 4.420 nan 0.000 0.219 57 P C 1.152 178.127 177.300 -0.543 0.000 1.144 57 P CA 0.765 63.404 63.100 -0.769 0.000 0.806 57 P CB 0.461 31.448 31.700 -1.190 0.000 0.771 58 R N -0.355 119.955 120.500 -0.317 0.000 2.096 58 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 58 R C 2.401 178.589 176.300 -0.186 0.000 1.127 58 R CA 1.201 57.167 56.100 -0.224 0.000 0.968 58 R CB -0.969 29.262 30.300 -0.116 0.000 0.861 58 R HN 0.141 nan 8.270 nan 0.000 0.440 59 V N 1.947 121.764 119.914 -0.160 0.000 2.237 59 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 59 V C -0.737 175.311 176.094 -0.077 0.000 1.046 59 V CA 1.913 64.156 62.300 -0.095 0.000 1.007 59 V CB -1.273 30.505 31.823 -0.075 0.000 0.638 59 V HN 0.291 nan 8.190 nan 0.000 0.445 60 P HA -0.153 nan 4.420 nan 0.000 0.217 60 P C 1.963 179.249 177.300 -0.023 0.000 1.150 60 P CA 1.572 64.648 63.100 -0.041 0.000 0.832 60 P CB 0.016 31.667 31.700 -0.082 0.000 0.787 61 L N -0.598 120.537 121.223 -0.148 0.000 2.056 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 61 L C 3.176 180.029 176.870 -0.028 0.000 1.078 61 L CA 1.510 56.231 54.840 -0.198 0.000 0.749 61 L CB -0.907 40.767 42.059 -0.642 0.000 0.901 61 L HN 0.028 nan 8.230 nan 0.000 0.433 62 Q N -0.485 119.305 119.800 -0.017 0.000 2.020 62 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 62 Q C 2.108 178.190 176.000 0.137 0.000 0.982 62 Q CA 2.322 58.187 55.803 0.104 0.000 0.838 62 Q CB -0.012 28.756 28.738 0.050 0.000 0.899 62 Q HN 0.413 nan 8.270 nan 0.000 0.423 63 T N 1.649 116.264 114.554 0.102 0.000 2.665 63 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 63 T C 1.684 176.488 174.700 0.174 0.000 1.035 63 T CA 1.596 63.783 62.100 0.145 0.000 1.151 63 T CB -0.302 68.653 68.868 0.145 0.000 0.862 63 T HN 0.347 nan 8.240 nan 0.000 0.438 64 M N 1.225 120.878 119.600 0.088 0.000 2.080 64 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 64 M C 2.326 178.691 176.300 0.108 0.000 1.068 64 M CA 1.817 57.003 55.300 -0.190 0.000 1.109 64 M CB -0.874 31.460 32.600 -0.443 0.000 1.342 64 M HN 0.155 nan 8.290 nan 0.000 0.405 65 S N 1.378 117.224 115.700 0.243 0.000 2.370 65 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 65 S C 1.531 176.413 174.600 0.471 0.000 1.033 65 S CA 1.516 59.954 58.200 0.396 0.000 1.011 65 S CB -0.502 62.962 63.200 0.440 0.000 0.852 65 S HN 0.546 nan 8.310 nan 0.000 0.457 66 N N 1.528 120.486 118.700 0.431 0.000 2.043 66 N HA -0.057 4.683 4.740 -0.000 0.000 0.193 66 N C 1.677 177.401 175.510 0.356 0.000 1.037 66 N CA 1.260 54.583 53.050 0.456 0.000 0.851 66 N CB -0.453 38.206 38.487 0.286 0.000 1.027 66 N HN 0.400 nan 8.380 nan 0.000 0.422 67 M N -0.432 119.366 119.600 0.330 0.000 2.213 67 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 67 M C 1.928 178.342 176.300 0.190 0.000 1.062 67 M CA 1.081 56.582 55.300 0.336 0.000 1.105 67 M CB -0.337 32.569 32.600 0.510 0.000 1.385 67 M HN 0.053 nan 8.290 nan 0.000 0.417 68 F N 0.691 120.660 119.950 0.032 0.000 2.146 68 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 68 F C 1.961 177.698 175.800 -0.105 0.000 1.096 68 F CA 1.331 59.156 58.000 -0.292 0.000 1.275 68 F CB -0.352 38.634 39.000 -0.023 0.000 1.008 68 F HN -0.200 nan 8.300 nan 0.000 0.480 69 V N 0.270 120.112 119.914 -0.121 0.000 2.358 69 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 69 V C 2.564 178.567 176.094 -0.151 0.000 1.047 69 V CA 1.835 63.984 62.300 -0.252 0.000 1.035 69 V CB -1.210 30.357 31.823 -0.425 0.000 0.658 69 V HN 0.564 nan 8.190 nan 0.000 0.452 70 S N -0.509 115.185 115.700 -0.009 0.000 2.547 70 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 70 S C 1.674 176.254 174.600 -0.033 0.000 0.980 70 S CA 1.206 59.418 58.200 0.021 0.000 0.941 70 S CB -0.506 62.758 63.200 0.107 0.000 0.763 70 S HN 0.608 nan 8.310 nan 0.000 0.532 71 F N 1.377 121.143 119.950 -0.307 0.000 2.289 71 F HA 0.393 4.920 4.527 -0.000 0.000 0.280 71 F C 1.780 177.317 175.800 -0.438 0.000 1.045 71 F CA 0.091 57.873 58.000 -0.363 0.000 1.236 71 F CB -0.313 38.334 39.000 -0.589 0.000 1.116 71 F HN 0.099 nan 8.300 nan 0.000 0.550 72 I N 1.570 121.735 120.570 -0.676 0.000 2.953 72 I HA -0.171 3.999 4.170 -0.000 0.000 0.271 72 I C 1.931 177.679 176.117 -0.615 0.000 1.286 72 I CA 1.863 62.683 61.300 -0.799 0.000 1.449 72 I CB -1.615 35.810 38.000 -0.959 0.000 1.086 72 I HN 0.503 nan 8.210 nan 0.000 0.483 73 T N -4.502 109.772 114.554 -0.466 0.000 3.022 73 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 73 T C 1.022 175.524 174.700 -0.331 0.000 1.060 73 T CA -0.064 61.805 62.100 -0.384 0.000 1.013 73 T CB -0.007 68.722 68.868 -0.232 0.000 0.982 73 T HN 0.118 nan 8.240 nan 0.000 0.508 74 S N 1.304 116.793 115.700 -0.351 0.000 2.434 74 S HA 0.345 4.815 4.470 -0.000 0.000 0.318 74 S C 1.253 175.664 174.600 -0.314 0.000 1.062 74 S CA -0.529 57.508 58.200 -0.271 0.000 1.116 74 S CB 0.377 63.464 63.200 -0.187 0.000 0.977 74 S HN 0.364 nan 8.310 nan 0.000 0.480 75 T N 3.999 118.399 114.554 -0.258 0.000 2.653 75 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 75 T C 1.125 175.712 174.700 -0.188 0.000 1.035 75 T CA 1.953 63.913 62.100 -0.233 0.000 1.154 75 T CB -0.397 68.368 68.868 -0.171 0.000 0.862 75 T HN 0.624 nan 8.240 nan 0.000 0.441 76 D N 0.438 120.756 120.400 -0.136 0.000 2.190 76 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 76 D C 2.333 178.596 176.300 -0.061 0.000 0.992 76 D CA 1.048 55.001 54.000 -0.079 0.000 0.854 76 D CB -0.123 40.646 40.800 -0.052 0.000 0.936 76 D HN 0.430 nan 8.370 nan 0.000 0.462 77 R N -0.161 120.265 120.500 -0.123 0.000 2.051 77 R HA 0.062 4.402 4.340 -0.000 0.000 0.218 77 R C 2.326 178.557 176.300 -0.115 0.000 1.188 77 R CA 1.097 57.160 56.100 -0.061 0.000 0.992 77 R CB -0.415 29.855 30.300 -0.050 0.000 0.883 77 R HN 0.286 nan 8.270 nan 0.000 0.444 78 C N 0.342 119.274 119.300 -0.614 0.000 2.509 78 C HA 0.321 4.781 4.460 -0.000 0.000 0.301 78 C C 2.084 176.839 174.990 -0.392 0.000 1.317 78 C CA -0.700 57.892 59.018 -0.710 0.000 1.667 78 C CB -1.280 25.628 27.740 -1.385 0.000 1.717 78 C HN 0.526 nan 8.230 nan 0.000 0.595 79 G N 1.443 110.119 108.800 -0.206 0.000 2.433 79 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 79 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 79 G C 1.245 176.066 174.900 -0.130 0.000 1.186 79 G CA 1.317 46.323 45.100 -0.157 0.000 0.779 79 G HN 0.812 nan 8.290 nan 0.000 0.543 80 Y N 1.688 121.939 120.300 -0.082 0.000 2.096 80 Y HA -0.339 4.211 4.550 -0.000 0.000 0.276 80 Y C 2.454 178.295 175.900 -0.097 0.000 1.209 80 Y CA 2.304 60.389 58.100 -0.026 0.000 1.137 80 Y CB -0.576 37.918 38.460 0.056 0.000 0.956 80 Y HN 0.336 nan 8.280 nan 0.000 0.506 81 M N -0.613 118.185 119.600 -1.336 0.000 2.691 81 M HA 0.199 4.679 4.480 -0.000 0.000 0.227 81 M C 0.505 176.354 176.300 -0.751 0.000 1.120 81 M CA 1.054 55.349 55.300 -1.676 0.000 1.034 81 M CB -0.223 30.850 32.600 -2.545 0.000 1.675 81 M HN 0.407 nan 8.290 nan 0.000 0.514 82 L N -0.028 120.976 121.223 -0.365 0.000 2.590 82 L HA 0.322 4.662 4.340 -0.000 0.000 0.227 82 L C 0.800 177.610 176.870 -0.099 0.000 1.099 82 L CA -0.173 54.565 54.840 -0.170 0.000 0.872 82 L CB 0.103 42.041 42.059 -0.201 0.000 1.088 82 L HN 0.328 nan 8.230 nan 0.000 0.479 83 R N 0.574 121.055 120.500 -0.031 0.000 2.582 83 R HA 0.046 4.386 4.340 -0.000 0.000 0.271 83 R C 1.131 177.439 176.300 0.014 0.000 1.078 83 R CA -0.149 55.929 56.100 -0.037 0.000 1.127 83 R CB 1.023 31.334 30.300 0.018 0.000 1.038 83 R HN -0.074 nan 8.270 nan 0.000 0.500 84 K N 0.772 121.036 120.400 -0.228 0.000 2.032 84 K HA -0.245 4.075 4.320 -0.000 0.000 0.218 84 K C 1.617 178.311 176.600 0.155 0.000 1.054 84 K CA 2.573 58.718 56.287 -0.237 0.000 0.941 84 K CB -0.249 31.983 32.500 -0.446 0.000 0.720 84 K HN 0.808 nan 8.250 nan 0.000 0.449 85 T N -2.010 112.623 114.554 0.132 0.000 2.869 85 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 85 T C 1.474 176.340 174.700 0.276 0.000 1.082 85 T CA 1.248 63.459 62.100 0.186 0.000 1.123 85 T CB -0.542 68.411 68.868 0.141 0.000 0.856 85 T HN 0.579 nan 8.240 nan 0.000 0.499 86 W N 0.677 122.095 121.300 0.197 0.000 2.402 86 W HA 0.157 4.817 4.660 -0.000 0.000 0.286 86 W C 1.644 178.293 176.519 0.217 0.000 1.221 86 W CA -0.071 57.394 57.345 0.199 0.000 1.257 86 W CB -0.435 29.110 29.460 0.141 0.000 1.120 86 W HN 0.237 nan 8.180 nan 0.000 0.551 87 F N 1.968 122.039 119.950 0.201 0.000 2.270 87 F HA -0.045 4.482 4.527 -0.000 0.000 0.295 87 F C 1.683 177.435 175.800 -0.081 0.000 1.087 87 F CA 1.832 59.813 58.000 -0.031 0.000 1.365 87 F CB -0.550 38.639 39.000 0.315 0.000 1.056 87 F HN 0.007 nan 8.300 nan 0.000 0.506 88 N N -0.688 118.101 118.700 0.149 0.000 2.268 88 N HA 0.139 4.879 4.740 -0.000 0.000 0.204 88 N C -0.479 175.016 175.510 -0.025 0.000 1.124 88 N CA 0.370 53.450 53.050 0.050 0.000 0.838 88 N CB 0.293 38.888 38.487 0.180 0.000 0.994 88 N HN 0.127 nan 8.380 nan 0.000 0.489 89 S N -1.460 114.200 115.700 -0.067 0.000 2.607 89 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 89 S C -1.426 173.124 174.600 -0.083 0.000 1.148 89 S CA -1.010 57.162 58.200 -0.048 0.000 0.833 89 S CB 1.652 64.864 63.200 0.019 0.000 1.130 89 S HN -0.007 nan 8.310 nan 0.000 0.470 90 D N 1.632 122.005 120.400 -0.045 0.000 2.895 90 D HA 0.239 4.879 4.640 -0.000 0.000 0.258 90 D C -0.592 175.722 176.300 0.023 0.000 1.311 90 D CA 0.031 54.013 54.000 -0.030 0.000 0.843 90 D CB 0.653 41.433 40.800 -0.033 0.000 1.055 90 D HN 0.509 nan 8.370 nan 0.000 0.486 91 T N 0.946 115.532 114.554 0.053 0.000 2.728 91 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 91 T C 0.604 175.380 174.700 0.127 0.000 0.940 91 T CA -0.471 61.678 62.100 0.083 0.000 1.013 91 T CB 1.201 70.125 68.868 0.093 0.000 0.912 91 T HN -0.105 nan 8.240 nan 0.000 0.484 92 K N 5.612 126.073 120.400 0.101 0.000 2.351 92 K HA 0.140 4.460 4.320 -0.000 0.000 0.287 92 K C -1.850 174.814 176.600 0.107 0.000 1.068 92 K CA -1.085 55.267 56.287 0.109 0.000 0.998 92 K CB 0.144 32.684 32.500 0.067 0.000 0.968 92 K HN 0.417 nan 8.250 nan 0.000 0.464 93 P HA -0.005 nan 4.420 nan 0.000 0.274 93 P C -0.402 176.906 177.300 0.014 0.000 1.231 93 P CA -0.421 62.742 63.100 0.104 0.000 0.790 93 P CB 0.810 32.611 31.700 0.168 0.000 0.951 94 T N -0.830 113.734 114.554 0.017 0.000 3.766 94 T HA 0.398 4.748 4.350 -0.000 0.000 0.327 94 T C 0.060 174.742 174.700 -0.030 0.000 1.595 94 T CA -0.509 61.589 62.100 -0.002 0.000 1.204 94 T CB -0.982 67.896 68.868 0.016 0.000 1.245 94 T HN 0.144 nan 8.240 nan 0.000 0.875 95 V N 1.600 121.460 119.914 -0.090 0.000 2.588 95 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 95 V C -0.021 176.030 176.094 -0.072 0.000 1.042 95 V CA -0.923 61.313 62.300 -0.107 0.000 0.877 95 V CB 2.037 33.697 31.823 -0.271 0.000 0.996 95 V HN 0.686 nan 8.190 nan 0.000 0.425 96 S N 3.606 119.297 115.700 -0.015 0.000 2.438 96 S HA 0.557 5.027 4.470 -0.000 0.000 0.316 96 S C -1.093 173.538 174.600 0.052 0.000 1.084 96 S CA -0.407 57.799 58.200 0.010 0.000 1.107 96 S CB 0.270 63.478 63.200 0.013 0.000 0.981 96 S HN 0.898 nan 8.310 nan 0.000 0.466 97 D N 3.330 123.773 120.400 0.071 0.000 2.738 97 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 97 D C -0.103 176.268 176.300 0.118 0.000 1.345 97 D CA -0.388 53.697 54.000 0.141 0.000 0.943 97 D CB 1.425 42.378 40.800 0.256 0.000 1.514 97 D HN 0.637 nan 8.370 nan 0.000 0.585 98 D N 2.569 123.036 120.400 0.112 0.000 2.403 98 D HA -0.148 4.492 4.640 -0.000 0.000 0.227 98 D C 1.405 177.761 176.300 0.093 0.000 0.995 98 D CA 0.008 54.051 54.000 0.072 0.000 0.928 98 D CB -0.211 40.624 40.800 0.060 0.000 0.887 98 D HN 0.370 nan 8.370 nan 0.000 0.529 99 F N 1.213 121.178 119.950 0.025 0.000 2.179 99 F HA 0.112 4.639 4.527 -0.000 0.000 0.292 99 F C 2.091 177.864 175.800 -0.044 0.000 1.089 99 F CA 0.527 58.541 58.000 0.023 0.000 1.295 99 F CB -0.086 38.833 39.000 -0.136 0.000 1.041 99 F HN -0.204 nan 8.300 nan 0.000 0.487 100 I N 0.517 121.043 120.570 -0.074 0.000 2.252 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 100 I C 2.445 178.433 176.117 -0.214 0.000 1.102 100 I CA 1.746 62.936 61.300 -0.183 0.000 1.385 100 I CB -0.922 37.084 38.000 0.011 0.000 1.064 100 I HN 0.303 nan 8.210 nan 0.000 0.414 101 T N -2.454 112.017 114.554 -0.139 0.000 2.881 101 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 101 T C 1.722 176.288 174.700 -0.224 0.000 1.068 101 T CA 1.811 63.826 62.100 -0.141 0.000 1.131 101 T CB -0.654 68.160 68.868 -0.089 0.000 0.871 101 T HN 0.232 nan 8.240 nan 0.000 0.479 102 T N 0.401 114.763 114.554 -0.320 0.000 2.814 102 T HA 0.148 4.498 4.350 -0.000 0.000 0.254 102 T C 1.401 175.675 174.700 -0.711 0.000 1.037 102 T CA 1.009 62.796 62.100 -0.522 0.000 1.143 102 T CB -0.316 68.172 68.868 -0.633 0.000 0.866 102 T HN 0.539 nan 8.240 nan 0.000 0.431 103 Y N 0.326 120.317 120.300 -0.516 0.000 2.353 103 Y HA 0.336 4.886 4.550 -0.000 0.000 0.294 103 Y C 0.868 176.516 175.900 -0.420 0.000 1.135 103 Y CA -0.375 57.426 58.100 -0.498 0.000 1.176 103 Y CB 0.282 38.311 38.460 -0.719 0.000 1.124 103 Y HN 0.031 nan 8.280 nan 0.000 0.537 104 I N 3.252 123.583 120.570 -0.399 0.000 2.471 104 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 104 I C 0.173 176.163 176.117 -0.213 0.000 1.079 104 I CA 0.153 61.224 61.300 -0.381 0.000 1.398 104 I CB -0.093 37.506 38.000 -0.668 0.000 1.403 104 I HN 0.371 nan 8.210 nan 0.000 0.530 105 R N 7.493 127.914 120.500 -0.131 0.000 2.824 105 R HA 0.321 4.661 4.340 -0.000 0.000 0.267 105 R C -3.282 172.993 176.300 -0.041 0.000 1.035 105 R CA -1.089 54.967 56.100 -0.074 0.000 0.887 105 R CB 1.437 31.681 30.300 -0.093 0.000 1.262 105 R HN 0.234 nan 8.270 nan 0.000 0.487 106 P HA -0.026 nan 4.420 nan 0.000 0.258 106 P C -0.527 176.755 177.300 -0.030 0.000 1.187 106 P CA 0.006 63.100 63.100 -0.010 0.000 0.767 106 P CB 0.623 32.321 31.700 -0.004 0.000 0.770 107 R N 2.032 122.512 120.500 -0.033 0.000 2.257 107 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 107 R C 1.032 177.295 176.300 -0.061 0.000 0.921 107 R CA -0.091 55.975 56.100 -0.056 0.000 1.069 107 R CB 0.002 30.260 30.300 -0.070 0.000 1.115 107 R HN 0.435 nan 8.270 nan 0.000 0.571 108 L N 1.940 123.132 121.223 -0.051 0.000 2.452 108 L HA 0.133 4.473 4.340 -0.000 0.000 0.267 108 L C 0.769 177.618 176.870 -0.036 0.000 1.188 108 L CA 0.070 54.878 54.840 -0.053 0.000 0.821 108 L CB 0.446 42.483 42.059 -0.037 0.000 1.102 108 L HN 0.010 nan 8.230 nan 0.000 0.470 109 Q N 1.538 121.316 119.800 -0.037 0.000 2.261 109 Q HA 0.431 4.771 4.340 -0.000 0.000 0.252 109 Q C -1.286 174.705 176.000 -0.015 0.000 0.915 109 Q CA -0.340 55.446 55.803 -0.028 0.000 0.915 109 Q CB 1.851 30.569 28.738 -0.032 0.000 1.204 109 Q HN 0.461 nan 8.270 nan 0.000 0.421 110 V N 5.472 125.378 119.914 -0.012 0.000 2.823 110 V HA 0.478 4.598 4.120 -0.000 0.000 0.312 110 V C -1.904 174.184 176.094 -0.009 0.000 1.072 110 V CA -1.409 60.887 62.300 -0.007 0.000 0.937 110 V CB 2.062 33.882 31.823 -0.004 0.000 1.013 110 V HN 0.955 nan 8.190 nan 0.000 0.430 111 P HA 0.071 nan 4.420 nan 0.000 0.261 111 P C 1.161 178.459 177.300 -0.003 0.000 1.268 111 P CA 0.004 63.101 63.100 -0.004 0.000 0.833 111 P CB 0.374 32.071 31.700 -0.004 0.000 1.231 112 M N 1.179 120.775 119.600 -0.006 0.000 2.108 112 M HA -0.175 4.305 4.480 -0.000 0.000 0.257 112 M C 2.156 178.454 176.300 -0.003 0.000 1.071 112 M CA 1.873 57.169 55.300 -0.006 0.000 1.093 112 M CB -1.288 31.306 32.600 -0.010 0.000 1.345 112 M HN -0.059 nan 8.290 nan 0.000 0.403 113 S N -0.288 115.412 115.700 -0.001 0.000 2.344 113 S HA -0.206 4.264 4.470 -0.000 0.000 0.217 113 S C 1.889 176.502 174.600 0.021 0.000 1.033 113 S CA 1.777 59.983 58.200 0.009 0.000 1.017 113 S CB -0.747 62.460 63.200 0.010 0.000 0.941 113 S HN 0.643 nan 8.310 nan 0.000 0.430 114 D N 0.020 120.433 120.400 0.021 0.000 2.170 114 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 114 D C 1.907 178.210 176.300 0.004 0.000 1.004 114 D CA 1.732 55.742 54.000 0.016 0.000 0.860 114 D CB -0.432 40.372 40.800 0.006 0.000 0.931 114 D HN 0.449 nan 8.370 nan 0.000 0.448 115 T N 0.059 114.613 114.554 0.001 0.000 2.737 115 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 115 T C 2.207 176.903 174.700 -0.007 0.000 1.038 115 T CA 0.797 62.893 62.100 -0.005 0.000 1.144 115 T CB -0.259 68.606 68.868 -0.005 0.000 0.866 115 T HN -0.021 nan 8.240 nan 0.000 0.434 116 V N 1.526 121.440 119.914 -0.001 0.000 2.392 116 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 116 V C 2.612 178.705 176.094 -0.001 0.000 1.059 116 V CA 1.671 63.971 62.300 -0.000 0.000 1.051 116 V CB -0.623 31.204 31.823 0.006 0.000 0.658 116 V HN 0.361 nan 8.190 nan 0.000 0.455 117 R N -0.282 120.223 120.500 0.008 0.000 2.088 117 R HA -0.228 4.112 4.340 -0.000 0.000 0.232 117 R C 2.495 178.776 176.300 -0.032 0.000 1.136 117 R CA 2.247 58.350 56.100 0.005 0.000 0.926 117 R CB -0.341 29.970 30.300 0.017 0.000 0.837 117 R HN 0.568 nan 8.270 nan 0.000 0.429 118 Q N 0.224 120.002 119.800 -0.037 0.000 2.096 118 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 118 Q C 2.258 178.208 176.000 -0.085 0.000 0.993 118 Q CA 1.870 57.636 55.803 -0.061 0.000 0.862 118 Q CB -0.198 28.516 28.738 -0.040 0.000 0.915 118 Q HN 0.413 nan 8.270 nan 0.000 0.416 119 L N 0.502 121.691 121.223 -0.057 0.000 2.187 119 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 119 L C 2.107 178.931 176.870 -0.077 0.000 1.100 119 L CA 0.867 55.671 54.840 -0.059 0.000 0.765 119 L CB -0.350 41.689 42.059 -0.032 0.000 0.904 119 L HN 0.322 nan 8.230 nan 0.000 0.437 120 N N 0.391 119.050 118.700 -0.070 0.000 2.216 120 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 120 N C 1.480 176.915 175.510 -0.125 0.000 1.017 120 N CA 1.107 54.117 53.050 -0.066 0.000 0.861 120 N CB -0.044 38.424 38.487 -0.031 0.000 0.986 120 N HN 0.166 nan 8.380 nan 0.000 0.428 121 N N -0.017 118.563 118.700 -0.199 0.000 2.348 121 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 121 N C 0.785 175.972 175.510 -0.538 0.000 1.019 121 N CA 0.668 53.493 53.050 -0.375 0.000 0.880 121 N CB -0.099 38.102 38.487 -0.477 0.000 0.965 121 N HN 0.379 nan 8.380 nan 0.000 0.437 122 L N -0.481 120.533 121.223 -0.349 0.000 2.628 122 L HA 0.206 4.546 4.340 -0.000 0.000 0.229 122 L C 0.115 176.932 176.870 -0.089 0.000 1.137 122 L CA -0.094 54.611 54.840 -0.225 0.000 0.909 122 L CB 0.056 42.032 42.059 -0.138 0.000 1.137 122 L HN -0.068 nan 8.230 nan 0.000 0.470 123 S N 0.165 115.817 115.700 -0.080 0.000 2.580 123 S HA 0.209 4.679 4.470 -0.000 0.000 0.274 123 S C 1.384 175.981 174.600 -0.005 0.000 1.329 123 S CA -0.544 57.638 58.200 -0.030 0.000 1.036 123 S CB 1.605 64.791 63.200 -0.024 0.000 0.919 123 S HN 0.175 nan 8.310 nan 0.000 0.515 124 L N 1.641 122.868 121.223 0.006 0.000 1.989 124 L HA -0.139 4.200 4.340 -0.000 0.000 0.211 124 L C 0.867 177.749 176.870 0.020 0.000 1.071 124 L CA 1.513 56.363 54.840 0.016 0.000 0.749 124 L CB -0.183 41.884 42.059 0.014 0.000 0.890 124 L HN 0.642 nan 8.230 nan 0.000 0.431 125 Q N -0.407 119.405 119.800 0.019 0.000 2.674 125 Q HA 0.313 4.653 4.340 -0.000 0.000 0.249 125 Q C -2.215 173.801 176.000 0.027 0.000 1.011 125 Q CA -1.559 54.259 55.803 0.024 0.000 0.734 125 Q CB 1.433 30.184 28.738 0.021 0.000 1.201 125 Q HN 0.119 nan 8.270 nan 0.000 0.498 126 P HA 0.014 nan 4.420 nan 0.000 0.273 126 P C -0.349 176.980 177.300 0.049 0.000 1.250 126 P CA -0.464 62.660 63.100 0.039 0.000 0.793 126 P CB 0.715 32.443 31.700 0.045 0.000 1.011 127 S N -0.057 115.678 115.700 0.058 0.000 2.516 127 S HA 0.277 4.747 4.470 -0.000 0.000 0.282 127 S C 1.381 176.029 174.600 0.080 0.000 1.286 127 S CA 0.021 58.261 58.200 0.067 0.000 1.066 127 S CB -0.101 63.147 63.200 0.079 0.000 0.884 127 S HN 0.456 nan 8.310 nan 0.000 0.491 128 A N 5.860 128.724 122.820 0.073 0.000 1.902 128 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 128 A C 1.018 178.664 177.584 0.104 0.000 1.181 128 A CA 1.242 53.327 52.037 0.080 0.000 0.623 128 A CB -0.100 18.939 19.000 0.065 0.000 0.818 128 A HN 0.693 nan 8.150 nan 0.000 0.443 129 K N 0.777 121.243 120.400 0.109 0.000 2.527 129 K HA 0.322 4.642 4.320 -0.000 0.000 0.240 129 K C -2.856 173.851 176.600 0.177 0.000 0.989 129 K CA -1.803 54.570 56.287 0.144 0.000 0.985 129 K CB 1.565 34.130 32.500 0.109 0.000 1.221 129 K HN 0.353 nan 8.250 nan 0.000 0.458 130 P HA 0.167 nan 4.420 nan 0.000 0.274 130 P C -0.456 177.003 177.300 0.265 0.000 1.246 130 P CA -0.433 62.787 63.100 0.200 0.000 0.795 130 P CB 1.238 33.039 31.700 0.168 0.000 1.006 131 K N 0.697 121.224 120.400 0.211 0.000 2.258 131 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 131 K C 1.579 178.229 176.600 0.084 0.000 1.007 131 K CA -0.548 55.855 56.287 0.194 0.000 0.941 131 K CB 0.389 32.996 32.500 0.179 0.000 0.966 131 K HN 0.369 nan 8.250 nan 0.000 0.480 132 L N 1.381 122.539 121.223 -0.108 0.000 2.127 132 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 132 L C 2.233 179.139 176.870 0.060 0.000 1.089 132 L CA 1.227 55.965 54.840 -0.171 0.000 0.757 132 L CB -0.477 41.373 42.059 -0.347 0.000 0.899 132 L HN 0.668 nan 8.230 nan 0.000 0.434 133 Y N 1.341 121.624 120.300 -0.028 0.000 1.977 133 Y HA -0.430 4.120 4.550 -0.000 0.000 0.264 133 Y C 2.629 178.508 175.900 -0.036 0.000 1.167 133 Y CA 2.262 60.357 58.100 -0.008 0.000 1.102 133 Y CB -0.688 37.770 38.460 -0.004 0.000 0.948 133 Y HN 0.245 nan 8.280 nan 0.000 0.489 134 E N -0.240 119.871 120.200 -0.148 0.000 2.086 134 E HA -0.332 4.018 4.350 -0.000 0.000 0.205 134 E C 2.360 178.739 176.600 -0.369 0.000 1.027 134 E CA 2.160 58.390 56.400 -0.284 0.000 0.830 134 E CB -0.236 29.408 29.700 -0.092 0.000 0.751 134 E HN 0.534 nan 8.360 nan 0.000 0.456 135 R N -0.092 120.242 120.500 -0.276 0.000 2.091 135 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 135 R C 2.658 178.649 176.300 -0.515 0.000 1.136 135 R CA 1.840 57.650 56.100 -0.485 0.000 0.959 135 R CB -0.353 29.845 30.300 -0.171 0.000 0.856 135 R HN 0.394 nan 8.270 nan 0.000 0.437 136 Q N 0.366 120.062 119.800 -0.174 0.000 2.030 136 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 136 Q C 1.934 177.773 176.000 -0.269 0.000 0.986 136 Q CA 1.352 57.121 55.803 -0.057 0.000 0.843 136 Q CB -0.225 28.564 28.738 0.086 0.000 0.904 136 Q HN 0.341 nan 8.270 nan 0.000 0.420 137 N N 0.479 118.940 118.700 -0.398 0.000 2.104 137 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 137 N C 1.677 176.958 175.510 -0.381 0.000 1.024 137 N CA 1.466 54.270 53.050 -0.410 0.000 0.853 137 N CB -0.367 37.813 38.487 -0.510 0.000 1.008 137 N HN 0.269 nan 8.380 nan 0.000 0.424 138 A N 1.591 124.114 122.820 -0.495 0.000 1.835 138 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 138 A C 2.351 179.670 177.584 -0.442 0.000 1.199 138 A CA 1.091 52.810 52.037 -0.530 0.000 0.615 138 A CB -0.879 17.520 19.000 -1.002 0.000 0.838 138 A HN 0.224 nan 8.150 nan 0.000 0.444 139 I N -1.035 119.184 120.570 -0.586 0.000 2.335 139 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 139 I C 2.679 178.712 176.117 -0.139 0.000 1.129 139 I CA 1.944 62.990 61.300 -0.423 0.000 1.402 139 I CB -0.200 37.397 38.000 -0.671 0.000 1.069 139 I HN 0.521 nan 8.210 nan 0.000 0.424 140 M N 0.085 119.560 119.600 -0.208 0.000 2.556 140 M HA -0.032 4.448 4.480 -0.000 0.000 0.259 140 M C 1.830 177.907 176.300 -0.371 0.000 1.175 140 M CA 1.475 56.572 55.300 -0.339 0.000 1.202 140 M CB 0.232 32.544 32.600 -0.480 0.000 1.298 140 M HN -0.111 nan 8.290 nan 0.000 0.492 141 K N 0.051 120.274 120.400 -0.296 0.000 2.367 141 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 141 K C 0.476 176.984 176.600 -0.153 0.000 1.027 141 K CA 0.542 56.693 56.287 -0.227 0.000 1.075 141 K CB 0.350 32.723 32.500 -0.212 0.000 0.845 141 K HN 0.650 nan 8.250 nan 0.000 0.529 142 G N 2.490 111.198 108.800 -0.154 0.000 2.295 142 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.287 142 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.287 142 G C -0.007 174.840 174.900 -0.087 0.000 1.055 142 G CA 0.118 45.159 45.100 -0.099 0.000 0.922 142 G HN 0.133 nan 8.290 nan 0.000 0.503 143 L N -0.641 120.502 121.223 -0.133 0.000 2.479 143 L HA 0.448 4.788 4.340 -0.000 0.000 0.249 143 L C 0.859 177.685 176.870 -0.072 0.000 1.178 143 L CA -0.945 53.833 54.840 -0.104 0.000 0.811 143 L CB 0.312 42.285 42.059 -0.144 0.000 1.187 143 L HN 0.090 nan 8.230 nan 0.000 0.480 144 D N 0.324 120.705 120.400 -0.031 0.000 2.354 144 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 144 D C -0.583 175.720 176.300 0.005 0.000 1.138 144 D CA -0.034 53.983 54.000 0.027 0.000 0.958 144 D CB 2.200 43.049 40.800 0.082 0.000 1.144 144 D HN 0.223 nan 8.370 nan 0.000 0.458 145 I N 0.830 121.447 120.570 0.078 0.000 2.603 145 I HA 0.262 4.432 4.170 -0.000 0.000 0.300 145 I C -2.417 173.768 176.117 0.113 0.000 1.017 145 I CA -2.630 58.717 61.300 0.077 0.000 1.098 145 I CB 2.335 40.430 38.000 0.158 0.000 1.279 145 I HN -0.002 nan 8.210 nan 0.000 0.437 146 P HA -0.068 nan 4.420 nan 0.000 0.263 146 P C -0.208 177.199 177.300 0.177 0.000 1.175 146 P CA 0.658 63.772 63.100 0.022 0.000 0.761 146 P CB 0.181 31.895 31.700 0.022 0.000 0.794 147 Y N 0.185 120.503 120.300 0.029 0.000 2.274 147 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 147 Y C 2.052 177.965 175.900 0.020 0.000 1.145 147 Y CA 0.648 58.761 58.100 0.023 0.000 1.203 147 Y CB -0.096 38.372 38.460 0.013 0.000 0.984 147 Y HN 0.321 nan 8.280 nan 0.000 0.533 148 S N -0.501 115.302 115.700 0.170 0.000 2.556 148 S HA -0.036 4.434 4.470 -0.000 0.000 0.216 148 S C 0.386 175.038 174.600 0.087 0.000 0.970 148 S CA -0.301 57.961 58.200 0.103 0.000 0.912 148 S CB -0.231 63.013 63.200 0.073 0.000 0.790 148 S HN 0.338 nan 8.310 nan 0.000 0.504 149 E N 3.721 123.982 120.200 0.102 0.000 2.415 149 E HA 0.046 4.396 4.350 -0.000 0.000 0.260 149 E C -2.384 174.278 176.600 0.103 0.000 1.016 149 E CA -1.573 54.888 56.400 0.101 0.000 0.924 149 E CB 0.550 30.321 29.700 0.117 0.000 0.961 149 E HN 0.114 nan 8.360 nan 0.000 0.459 150 P HA 0.231 nan 4.420 nan 0.000 0.279 150 P C -0.788 176.577 177.300 0.108 0.000 1.252 150 P CA -0.370 62.790 63.100 0.101 0.000 0.811 150 P CB 0.842 32.596 31.700 0.091 0.000 1.035 151 I N -3.272 117.363 120.570 0.109 0.000 3.004 151 I HA 0.456 4.626 4.170 -0.000 0.000 0.305 151 I C -0.833 175.319 176.117 0.057 0.000 1.312 151 I CA -1.188 60.160 61.300 0.080 0.000 0.992 151 I CB 1.860 39.878 38.000 0.030 0.000 1.282 151 I HN 0.138 nan 8.210 nan 0.000 0.449 152 E N 5.204 125.418 120.200 0.023 0.000 1.996 152 E HA 0.240 4.590 4.350 -0.000 0.000 0.280 152 E C -1.797 174.773 176.600 -0.048 0.000 1.092 152 E CA -1.588 54.792 56.400 -0.033 0.000 0.862 152 E CB 0.639 30.338 29.700 -0.002 0.000 1.066 152 E HN 0.495 nan 8.360 nan 0.000 0.396 153 P HA -0.336 nan 4.420 nan 0.000 0.220 153 P C 1.490 178.816 177.300 0.043 0.000 1.155 153 P CA 1.486 64.598 63.100 0.020 0.000 0.880 153 P CB -0.216 31.439 31.700 -0.074 0.000 0.790 154 C N -1.126 118.161 119.300 -0.021 0.000 2.409 154 C HA -0.017 4.443 4.460 -0.000 0.000 0.288 154 C C 2.441 177.441 174.990 0.016 0.000 1.395 154 C CA 0.334 59.345 59.018 -0.012 0.000 1.792 154 C CB -1.916 25.854 27.740 0.050 0.000 1.847 154 C HN 0.171 nan 8.230 nan 0.000 0.534 155 K N 0.601 121.018 120.400 0.028 0.000 2.044 155 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 155 K C 1.876 178.527 176.600 0.086 0.000 1.049 155 K CA 0.974 57.298 56.287 0.063 0.000 0.945 155 K CB -0.372 32.178 32.500 0.084 0.000 0.724 155 K HN 0.313 nan 8.250 nan 0.000 0.440 156 L N 0.955 122.182 121.223 0.007 0.000 2.189 156 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 156 L C 0.900 177.806 176.870 0.059 0.000 1.097 156 L CA 1.001 55.875 54.840 0.058 0.000 0.764 156 L CB -0.645 41.466 42.059 0.087 0.000 0.900 156 L HN 0.068 nan 8.230 nan 0.000 0.436 157 F N 0.481 120.189 119.950 -0.403 0.000 2.629 157 F HA 0.167 4.694 4.527 -0.000 0.000 0.377 157 F C 0.863 176.377 175.800 -0.476 0.000 1.101 157 F CA 0.184 57.598 58.000 -0.977 0.000 1.301 157 F CB 0.154 38.562 39.000 -0.986 0.000 1.062 157 F HN -0.083 nan 8.300 nan 0.000 0.583 158 R N 2.436 122.000 120.500 -1.559 0.000 2.836 158 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 158 R C -0.940 174.667 176.300 -1.156 0.000 1.010 158 R CA -0.976 54.590 56.100 -0.889 0.000 0.930 158 R CB 1.879 32.008 30.300 -0.285 0.000 1.218 158 R HN 0.605 nan 8.270 nan 0.000 0.473 159 S N 0.268 115.678 115.700 -0.484 0.000 2.549 159 S HA 0.405 4.875 4.470 -0.000 0.000 0.279 159 S C -0.246 174.308 174.600 -0.076 0.000 1.321 159 S CA -0.575 57.501 58.200 -0.208 0.000 1.054 159 S CB 0.535 63.712 63.200 -0.038 0.000 0.899 159 S HN 0.278 nan 8.310 nan 0.000 0.497 160 V N 1.579 121.520 119.914 0.046 0.000 3.113 160 V HA 0.627 4.747 4.120 -0.000 0.000 0.316 160 V C 1.289 177.440 176.094 0.096 0.000 1.125 160 V CA -0.679 61.678 62.300 0.095 0.000 1.026 160 V CB 1.069 32.995 31.823 0.172 0.000 1.080 160 V HN 0.884 nan 8.190 nan 0.000 0.444 161 A N 1.181 124.047 122.820 0.076 0.000 1.869 161 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 161 A C 1.997 179.632 177.584 0.085 0.000 1.203 161 A CA 2.648 54.724 52.037 0.065 0.000 0.638 161 A CB -1.383 17.646 19.000 0.049 0.000 0.831 161 A HN 1.270 nan 8.150 nan 0.000 0.450 162 G N -0.059 108.805 108.800 0.106 0.000 2.813 162 G HA2 0.097 4.057 3.960 -0.000 0.000 0.208 162 G HA3 0.097 4.057 3.960 -0.000 0.000 0.208 162 G C 0.730 175.718 174.900 0.148 0.000 1.395 162 G CA 0.641 45.815 45.100 0.122 0.000 0.849 162 G HN 0.864 nan 8.290 nan 0.000 0.617 163 Q N 0.533 120.457 119.800 0.205 0.000 2.304 163 Q HA 0.376 4.716 4.340 -0.000 0.000 0.260 163 Q C 0.023 176.182 176.000 0.265 0.000 0.965 163 Q CA 0.411 56.351 55.803 0.228 0.000 0.898 163 Q CB 0.923 29.827 28.738 0.276 0.000 1.196 163 Q HN 0.322 nan 8.270 nan 0.000 0.402 164 T N -0.554 114.128 114.554 0.213 0.000 3.186 164 T HA 0.465 4.815 4.350 -0.000 0.000 0.257 164 T C 0.380 175.244 174.700 0.272 0.000 1.029 164 T CA -0.015 62.209 62.100 0.205 0.000 0.916 164 T CB 0.235 69.176 68.868 0.121 0.000 1.041 164 T HN 0.745 nan 8.240 nan 0.000 0.562 165 G N 0.264 109.264 108.800 0.334 0.000 2.732 165 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 165 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 165 G C -0.157 174.659 174.900 -0.140 0.000 1.448 165 G CA -0.716 44.523 45.100 0.232 0.000 0.911 165 G HN 0.035 nan 8.290 nan 0.000 0.528 166 N N 0.611 118.932 118.700 -0.632 0.000 2.349 166 N HA 0.030 4.770 4.740 -0.000 0.000 0.180 166 N C 1.914 177.372 175.510 -0.087 0.000 1.024 166 N CA 0.449 53.026 53.050 -0.788 0.000 0.869 166 N CB 0.072 37.801 38.487 -1.263 0.000 1.022 166 N HN 0.359 nan 8.380 nan 0.000 0.433 167 I N 1.420 121.954 120.570 -0.061 0.000 2.193 167 I HA -0.009 4.161 4.170 -0.000 0.000 0.240 167 I C -0.706 175.441 176.117 0.050 0.000 1.084 167 I CA 0.859 62.168 61.300 0.014 0.000 1.365 167 I CB -2.111 35.826 38.000 -0.106 0.000 1.064 167 I HN 0.088 nan 8.210 nan 0.000 0.410 168 P HA -0.176 nan 4.420 nan 0.000 0.216 168 P C 1.955 179.280 177.300 0.041 0.000 1.150 168 P CA 1.279 64.393 63.100 0.023 0.000 0.843 168 P CB -0.115 31.602 31.700 0.027 0.000 0.787 169 M N -1.921 117.705 119.600 0.044 0.000 2.337 169 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 169 M C 2.033 178.343 176.300 0.018 0.000 1.067 169 M CA 1.538 56.840 55.300 0.003 0.000 1.074 169 M CB -1.311 31.249 32.600 -0.066 0.000 1.395 169 M HN 0.112 nan 8.290 nan 0.000 0.431 170 M N -0.403 119.305 119.600 0.180 0.000 2.065 170 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 170 M C 1.972 178.320 176.300 0.079 0.000 1.069 170 M CA 2.227 57.676 55.300 0.249 0.000 1.110 170 M CB -0.696 32.046 32.600 0.237 0.000 1.328 170 M HN 0.300 nan 8.290 nan 0.000 0.405 171 G N 0.195 109.017 108.800 0.037 0.000 2.479 171 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 171 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 171 G C 1.341 176.236 174.900 -0.008 0.000 1.115 171 G CA 0.931 46.035 45.100 0.007 0.000 0.757 171 G HN 0.558 nan 8.290 nan 0.000 0.560 172 I N -0.337 120.222 120.570 -0.019 0.000 2.867 172 I HA 0.117 4.287 4.170 -0.000 0.000 0.265 172 I C 2.158 178.226 176.117 -0.081 0.000 1.162 172 I CA 0.201 61.478 61.300 -0.039 0.000 1.471 172 I CB 0.085 38.065 38.000 -0.033 0.000 1.123 172 I HN 0.084 nan 8.210 nan 0.000 0.440 173 L N 0.728 121.874 121.223 -0.129 0.000 2.465 173 L HA -0.007 4.333 4.340 -0.000 0.000 0.224 173 L C 2.272 179.069 176.870 -0.121 0.000 1.145 173 L CA 0.549 55.256 54.840 -0.223 0.000 0.834 173 L CB -0.421 41.402 42.059 -0.393 0.000 0.944 173 L HN 0.178 nan 8.230 nan 0.000 0.451 174 A N -1.315 121.471 122.820 -0.056 0.000 2.308 174 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 174 A C 0.874 178.443 177.584 -0.025 0.000 1.216 174 A CA 0.065 52.085 52.037 -0.028 0.000 0.864 174 A CB -0.087 18.911 19.000 -0.004 0.000 0.902 174 A HN 0.194 nan 8.150 nan 0.000 0.499 175 T N 2.930 117.466 114.554 -0.030 0.000 2.767 175 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 175 T C -2.669 172.019 174.700 -0.021 0.000 0.963 175 T CA -0.950 61.138 62.100 -0.020 0.000 1.019 175 T CB 1.234 70.092 68.868 -0.017 0.000 0.923 175 T HN 0.055 nan 8.240 nan 0.000 0.468 176 P HA 0.133 nan 4.420 nan 0.000 0.267 176 P C -2.216 175.081 177.300 -0.006 0.000 1.200 176 P CA -0.939 62.156 63.100 -0.009 0.000 0.772 176 P CB -0.146 31.551 31.700 -0.004 0.000 0.855 177 P HA 0.128 nan 4.420 nan 0.000 0.278 177 P C -0.284 177.022 177.300 0.010 0.000 1.238 177 P CA -0.194 62.909 63.100 0.005 0.000 0.794 177 P CB 1.228 32.935 31.700 0.011 0.000 0.955 178 A N 2.224 125.052 122.820 0.013 0.000 1.943 178 A HA 0.487 4.807 4.320 -0.000 0.000 0.213 178 A C 1.022 178.617 177.584 0.019 0.000 1.181 178 A CA 1.472 53.518 52.037 0.015 0.000 0.653 178 A CB -0.480 18.529 19.000 0.015 0.000 0.833 178 A HN 0.811 nan 8.150 nan 0.000 0.451 179 A N -1.715 121.119 122.820 0.024 0.000 2.511 179 A HA 0.551 4.871 4.320 -0.000 0.000 0.293 179 A C -0.733 176.873 177.584 0.035 0.000 1.098 179 A CA -0.293 51.762 52.037 0.029 0.000 0.643 179 A CB -0.053 18.964 19.000 0.029 0.000 1.302 179 A HN 0.230 nan 8.150 nan 0.000 0.446 180 Q N 0.708 120.534 119.800 0.042 0.000 2.239 180 Q HA 0.192 4.532 4.340 -0.000 0.000 0.286 180 Q C -0.051 175.981 176.000 0.054 0.000 1.102 180 Q CA 0.674 56.508 55.803 0.051 0.000 0.936 180 Q CB 0.226 29.002 28.738 0.062 0.000 1.127 180 Q HN 0.591 nan 8.270 nan 0.000 0.380 181 Q N 2.320 122.155 119.800 0.059 0.000 2.166 181 Q HA 0.204 4.544 4.340 -0.000 0.000 0.226 181 Q C -0.761 175.289 176.000 0.083 0.000 0.989 181 Q CA -0.757 55.087 55.803 0.067 0.000 0.966 181 Q CB 1.127 29.906 28.738 0.069 0.000 1.173 181 Q HN 0.618 nan 8.270 nan 0.000 0.509 182 Q N 0.848 120.704 119.800 0.093 0.000 2.394 182 Q HA 0.166 4.506 4.340 -0.000 0.000 0.248 182 Q C -2.229 173.860 176.000 0.148 0.000 0.992 182 Q CA -1.129 54.736 55.803 0.103 0.000 0.888 182 Q CB 0.428 29.227 28.738 0.102 0.000 1.257 182 Q HN 0.259 nan 8.270 nan 0.000 0.462 183 P HA 0.055 nan 4.420 nan 0.000 0.271 183 P C -1.357 176.088 177.300 0.242 0.000 1.233 183 P CA 0.074 63.271 63.100 0.161 0.000 0.789 183 P CB 0.356 32.177 31.700 0.200 0.000 0.951 184 F N -0.890 119.180 119.950 0.200 0.000 2.588 184 F HA 0.735 5.262 4.527 -0.000 0.000 0.310 184 F C -1.641 174.308 175.800 0.248 0.000 1.082 184 F CA -1.362 56.736 58.000 0.163 0.000 0.929 184 F CB 1.251 40.255 39.000 0.007 0.000 1.254 184 F HN 0.088 nan 8.300 nan 0.000 0.455 185 F N 4.270 124.393 119.950 0.288 0.000 2.577 185 F HA 0.659 5.186 4.527 -0.000 0.000 0.344 185 F C -0.973 175.054 175.800 0.379 0.000 1.145 185 F CA -0.819 57.341 58.000 0.266 0.000 0.996 185 F CB 1.544 40.681 39.000 0.229 0.000 1.248 185 F HN 0.679 nan 8.300 nan 0.000 0.447 186 V N 1.725 121.723 119.914 0.139 0.000 3.126 186 V HA 1.038 5.158 4.120 -0.000 0.000 0.314 186 V C -0.905 175.244 176.094 0.093 0.000 1.138 186 V CA -0.928 61.406 62.300 0.056 0.000 1.034 186 V CB 1.400 32.976 31.823 -0.412 0.000 1.075 186 V HN 0.893 nan 8.190 nan 0.000 0.442 187 A N 0.868 123.764 122.820 0.127 0.000 2.449 187 A HA 0.849 5.169 4.320 -0.000 0.000 0.302 187 A C -0.536 177.019 177.584 -0.049 0.000 1.048 187 A CA -0.667 51.416 52.037 0.076 0.000 0.708 187 A CB 1.747 20.842 19.000 0.158 0.000 1.274 187 A HN 0.965 nan 8.150 nan 0.000 0.410 188 E N 0.030 120.064 120.200 -0.276 0.000 2.950 188 E HA 0.408 4.758 4.350 -0.000 0.000 0.234 188 E C 0.721 177.103 176.600 -0.362 0.000 0.936 188 E CA -0.886 55.107 56.400 -0.679 0.000 1.114 188 E CB 0.792 30.043 29.700 -0.748 0.000 1.555 188 E HN 0.608 nan 8.360 nan 0.000 0.488 189 R N 0.292 120.610 120.500 -0.303 0.000 2.080 189 R HA 0.075 4.415 4.340 -0.000 0.000 0.222 189 R C 1.843 178.034 176.300 -0.181 0.000 1.107 189 R CA 0.864 56.890 56.100 -0.122 0.000 0.980 189 R CB 0.144 30.437 30.300 -0.012 0.000 0.879 189 R HN 0.198 nan 8.270 nan 0.000 0.439 190 R N 0.558 120.936 120.500 -0.205 0.000 2.543 190 R HA 0.111 4.451 4.340 -0.000 0.000 0.323 190 R C -0.710 175.432 176.300 -0.263 0.000 1.002 190 R CA -0.061 55.929 56.100 -0.183 0.000 1.106 190 R CB 0.472 30.740 30.300 -0.053 0.000 1.280 190 R HN 0.067 nan 8.270 nan 0.000 0.549 191 R N -1.154 119.110 120.500 -0.393 0.000 2.690 191 R HA 0.308 4.648 4.340 -0.000 0.000 0.269 191 R C -1.716 174.398 176.300 -0.310 0.000 1.037 191 R CA -0.917 54.983 56.100 -0.333 0.000 0.877 191 R CB 0.586 30.824 30.300 -0.104 0.000 1.255 191 R HN -0.110 nan 8.270 nan 0.000 0.467 192 I N 1.696 122.205 120.570 -0.102 0.000 2.437 192 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 192 I C -0.969 175.085 176.117 -0.105 0.000 0.984 192 I CA -1.038 60.253 61.300 -0.014 0.000 1.214 192 I CB 1.691 39.846 38.000 0.259 0.000 1.365 192 I HN 0.504 nan 8.210 nan 0.000 0.469 193 L N 7.737 128.828 121.223 -0.220 0.000 2.408 193 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 193 L C -1.288 175.310 176.870 -0.452 0.000 0.986 193 L CA -0.759 53.917 54.840 -0.273 0.000 0.820 193 L CB 1.641 43.620 42.059 -0.134 0.000 1.303 193 L HN 0.570 nan 8.230 nan 0.000 0.411 194 F N 0.630 120.149 119.950 -0.719 0.000 2.654 194 F HA 0.974 5.501 4.527 -0.000 0.000 0.308 194 F C -0.244 174.902 175.800 -1.090 0.000 1.108 194 F CA -0.504 56.896 58.000 -1.001 0.000 0.957 194 F CB 1.926 40.356 39.000 -0.950 0.000 1.309 194 F HN 0.593 nan 8.300 nan 0.000 0.446 195 G N 1.363 109.326 108.800 -1.394 0.000 2.317 195 G HA2 0.486 4.446 3.960 -0.000 0.000 0.293 195 G HA3 0.486 4.446 3.960 -0.000 0.000 0.293 195 G C -2.376 172.013 174.900 -0.851 0.000 1.287 195 G CA -0.722 43.678 45.100 -1.165 0.000 0.850 195 G HN 0.923 nan 8.290 nan 0.000 0.515 196 I N 0.441 120.491 120.570 -0.867 0.000 2.569 196 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 196 I C -0.237 175.757 176.117 -0.206 0.000 1.088 196 I CA -0.987 60.121 61.300 -0.320 0.000 1.047 196 I CB 2.453 40.338 38.000 -0.191 0.000 1.237 196 I HN 0.640 nan 8.210 nan 0.000 0.421 197 R N 3.446 123.968 120.500 0.037 0.000 2.494 197 R HA 0.836 5.176 4.340 -0.000 0.000 0.305 197 R C -0.909 175.414 176.300 0.038 0.000 0.959 197 R CA -0.708 55.413 56.100 0.036 0.000 0.864 197 R CB 2.235 32.562 30.300 0.046 0.000 1.159 197 R HN 0.581 nan 8.270 nan 0.000 0.446 198 S N 0.559 116.281 115.700 0.037 0.000 2.564 198 S HA 0.176 4.646 4.470 -0.000 0.000 0.274 198 S C 0.096 174.715 174.600 0.032 0.000 1.124 198 S CA -0.846 57.377 58.200 0.039 0.000 0.869 198 S CB 1.401 64.631 63.200 0.050 0.000 1.105 198 S HN 0.840 nan 8.310 nan 0.000 0.472 199 N N 2.178 120.894 118.700 0.027 0.000 2.409 199 N HA 0.174 4.914 4.740 -0.000 0.000 0.179 199 N C 0.457 175.981 175.510 0.023 0.000 1.032 199 N CA 0.666 53.729 53.050 0.021 0.000 0.898 199 N CB -0.477 38.020 38.487 0.018 0.000 0.971 199 N HN 0.565 nan 8.380 nan 0.000 0.441 200 A N 0.038 122.876 122.820 0.029 0.000 2.282 200 A HA 0.841 5.161 4.320 -0.000 0.000 0.324 200 A C 0.105 177.712 177.584 0.037 0.000 1.119 200 A CA -0.356 51.699 52.037 0.031 0.000 0.880 200 A CB 0.594 19.614 19.000 0.033 0.000 1.294 200 A HN 0.388 nan 8.150 nan 0.000 0.493 201 A N -0.536 122.306 122.820 0.036 0.000 2.280 201 A HA 0.654 4.974 4.320 -0.000 0.000 0.268 201 A C -0.297 177.320 177.584 0.055 0.000 1.111 201 A CA -0.108 51.953 52.037 0.039 0.000 0.814 201 A CB -0.049 18.968 19.000 0.029 0.000 1.093 201 A HN 0.713 nan 8.150 nan 0.000 0.498 202 I N 1.500 122.104 120.570 0.056 0.000 2.468 202 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 202 I C -2.258 173.897 176.117 0.064 0.000 1.039 202 I CA -1.970 59.369 61.300 0.066 0.000 1.074 202 I CB 2.188 40.213 38.000 0.041 0.000 1.228 202 I HN 0.521 nan 8.210 nan 0.000 0.436 203 P HA 0.010 nan 4.420 nan 0.000 0.269 203 P C -0.340 177.062 177.300 0.171 0.000 1.211 203 P CA -0.185 62.994 63.100 0.131 0.000 0.781 203 P CB 0.782 32.567 31.700 0.141 0.000 0.877 204 A N 1.024 123.911 122.820 0.112 0.000 2.371 204 A HA 0.629 4.949 4.320 -0.000 0.000 0.257 204 A C 0.752 178.433 177.584 0.163 0.000 1.089 204 A CA 0.719 52.824 52.037 0.112 0.000 0.794 204 A CB -0.484 18.548 19.000 0.053 0.000 1.029 204 A HN 0.903 nan 8.150 nan 0.000 0.488 205 G N -0.948 107.971 108.800 0.198 0.000 2.350 205 G HA2 0.588 4.548 3.960 -0.000 0.000 0.276 205 G HA3 0.588 4.548 3.960 -0.000 0.000 0.276 205 G C -0.571 174.384 174.900 0.093 0.000 1.313 205 G CA -0.033 45.123 45.100 0.094 0.000 0.903 205 G HN 1.910 nan 8.290 nan 0.000 0.490 206 A N -0.511 122.238 122.820 -0.118 0.000 2.274 206 A HA 0.798 5.118 4.320 -0.000 0.000 0.309 206 A C -1.325 176.046 177.584 -0.355 0.000 1.226 206 A CA -0.235 51.748 52.037 -0.090 0.000 0.853 206 A CB 0.265 19.221 19.000 -0.073 0.000 1.146 206 A HN 0.971 nan 8.150 nan 0.000 0.518 207 Y N 0.681 121.004 120.300 0.037 0.000 2.391 207 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 207 Y C 0.237 176.075 175.900 -0.103 0.000 0.965 207 Y CA -0.511 57.560 58.100 -0.048 0.000 1.067 207 Y CB 2.192 40.641 38.460 -0.018 0.000 1.199 207 Y HN 0.756 nan 8.280 nan 0.000 0.450 208 Q N 2.436 122.167 119.800 -0.114 0.000 2.257 208 Q HA 0.568 4.908 4.340 -0.000 0.000 0.255 208 Q C -1.901 173.920 176.000 -0.298 0.000 0.920 208 Q CA -0.261 55.483 55.803 -0.098 0.000 0.927 208 Q CB 0.668 29.364 28.738 -0.070 0.000 1.229 208 Q HN 0.533 nan 8.270 nan 0.000 0.433 209 F N 2.549 122.529 119.950 0.050 0.000 2.477 209 F HA 0.376 4.903 4.527 -0.000 0.000 0.335 209 F C -0.527 175.214 175.800 -0.098 0.000 1.130 209 F CA -1.067 56.938 58.000 0.007 0.000 0.948 209 F CB 1.524 40.520 39.000 -0.007 0.000 1.154 209 F HN 0.183 nan 8.300 nan 0.000 0.439 210 V N 4.756 124.691 119.914 0.035 0.000 2.370 210 V HA 0.066 4.186 4.120 -0.000 0.000 0.257 210 V C 0.271 176.216 176.094 -0.249 0.000 1.064 210 V CA -0.631 61.619 62.300 -0.084 0.000 0.975 210 V CB 0.843 32.626 31.823 -0.067 0.000 1.067 210 V HN 0.588 nan 8.190 nan 0.000 0.485 211 V N 9.284 128.984 119.914 -0.357 0.000 2.509 211 V HA 0.137 4.257 4.120 -0.000 0.000 0.297 211 V C -1.614 174.112 176.094 -0.614 0.000 1.014 211 V CA -0.965 60.925 62.300 -0.683 0.000 1.127 211 V CB 1.081 32.598 31.823 -0.509 0.000 0.925 211 V HN 0.782 nan 8.190 nan 0.000 0.480 212 P HA 0.123 nan 4.420 nan 0.000 0.268 212 P C 0.570 177.520 177.300 -0.583 0.000 1.208 212 P CA 0.543 63.274 63.100 -0.614 0.000 0.777 212 P CB 0.609 31.861 31.700 -0.747 0.000 0.875 213 A N 4.007 126.648 122.820 -0.300 0.000 1.859 213 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 213 A C 2.010 179.500 177.584 -0.157 0.000 1.209 213 A CA 2.228 54.167 52.037 -0.164 0.000 0.639 213 A CB -2.036 16.948 19.000 -0.028 0.000 0.835 213 A HN 0.871 nan 8.150 nan 0.000 0.450 214 W N -0.828 120.443 121.300 -0.049 0.000 2.325 214 W HA -0.058 4.602 4.660 -0.000 0.000 0.299 214 W C 1.747 178.286 176.519 0.033 0.000 1.215 214 W CA 1.444 58.782 57.345 -0.012 0.000 1.244 214 W CB -1.046 28.384 29.460 -0.050 0.000 1.140 214 W HN 0.432 nan 8.180 nan 0.000 0.523 215 A N 1.191 123.501 122.820 -0.850 0.000 2.218 215 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 215 A C 1.932 179.320 177.584 -0.326 0.000 1.168 215 A CA 0.941 52.574 52.037 -0.674 0.000 0.804 215 A CB -0.924 17.286 19.000 -1.317 0.000 0.834 215 A HN 0.308 nan 8.150 nan 0.000 0.482 216 S N -0.029 115.489 115.700 -0.302 0.000 2.803 216 S HA 0.116 4.586 4.470 -0.000 0.000 0.226 216 S C 0.800 175.347 174.600 -0.089 0.000 0.962 216 S CA 0.768 58.855 58.200 -0.188 0.000 0.968 216 S CB -0.819 62.276 63.200 -0.176 0.000 0.786 216 S HN 1.085 nan 8.310 nan 0.000 0.527 217 V N -3.058 116.828 119.914 -0.048 0.000 3.276 217 V HA 0.511 4.631 4.120 -0.000 0.000 0.319 217 V C -0.139 175.957 176.094 0.003 0.000 1.476 217 V CA -0.601 61.692 62.300 -0.012 0.000 1.097 217 V CB -0.513 31.322 31.823 0.020 0.000 0.988 217 V HN 0.379 nan 8.190 nan 0.000 0.473 218 L N 1.552 122.781 121.223 0.010 0.000 2.357 218 L HA 0.751 5.091 4.340 -0.000 0.000 0.273 218 L C 0.281 177.103 176.870 -0.080 0.000 1.080 218 L CA 0.055 54.914 54.840 0.033 0.000 0.803 218 L CB 1.686 43.843 42.059 0.164 0.000 1.174 218 L HN 0.342 nan 8.230 nan 0.000 0.443 219 S N 1.813 117.414 115.700 -0.164 0.000 2.549 219 S HA 0.788 5.258 4.470 -0.000 0.000 0.280 219 S C -1.073 173.227 174.600 -0.500 0.000 1.109 219 S CA -0.601 57.430 58.200 -0.281 0.000 0.905 219 S CB 1.843 64.939 63.200 -0.172 0.000 1.081 219 S HN 0.441 nan 8.310 nan 0.000 0.477 220 V N 1.498 121.003 119.914 -0.683 0.000 2.841 220 V HA 0.955 5.075 4.120 -0.000 0.000 0.310 220 V C -0.549 175.229 176.094 -0.527 0.000 1.090 220 V CA -0.552 61.276 62.300 -0.786 0.000 0.930 220 V CB 1.285 32.365 31.823 -1.239 0.000 1.014 220 V HN 0.953 nan 8.190 nan 0.000 0.425 221 T N -0.152 114.199 114.554 -0.339 0.000 2.916 221 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 221 T C 0.848 175.438 174.700 -0.183 0.000 1.064 221 T CA -0.178 61.794 62.100 -0.214 0.000 1.011 221 T CB 1.248 70.036 68.868 -0.133 0.000 1.152 221 T HN 2.427 nan 8.240 nan 0.000 0.510 222 G N 0.241 108.950 108.800 -0.151 0.000 2.390 222 G HA2 0.105 4.065 3.960 -0.000 0.000 0.299 222 G HA3 0.105 4.065 3.960 -0.000 0.000 0.299 222 G C 0.213 174.957 174.900 -0.260 0.000 1.002 222 G CA 0.051 45.039 45.100 -0.187 0.000 0.979 222 G HN 1.298 nan 8.290 nan 0.000 0.513 223 A N -0.357 122.336 122.820 -0.213 0.000 2.306 223 A HA 0.817 5.137 4.320 -0.000 0.000 0.330 223 A C -0.452 177.094 177.584 -0.065 0.000 1.146 223 A CA -0.694 51.253 52.037 -0.150 0.000 0.827 223 A CB 1.052 19.972 19.000 -0.134 0.000 1.178 223 A HN 0.570 nan 8.150 nan 0.000 0.490 224 Y N 0.951 121.298 120.300 0.078 0.000 2.328 224 Y HA 0.472 5.022 4.550 -0.000 0.000 0.336 224 Y C -0.284 175.600 175.900 -0.027 0.000 0.960 224 Y CA -0.905 57.256 58.100 0.102 0.000 1.134 224 Y CB 2.260 40.834 38.460 0.190 0.000 1.166 224 Y HN 0.395 nan 8.280 nan 0.000 0.464 225 V N 5.436 125.459 119.914 0.181 0.000 2.417 225 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 225 V C -0.860 175.200 176.094 -0.056 0.000 1.024 225 V CA -0.789 61.475 62.300 -0.059 0.000 0.861 225 V CB 0.643 32.501 31.823 0.058 0.000 0.985 225 V HN 0.681 nan 8.190 nan 0.000 0.436 226 Y N 2.559 122.810 120.300 -0.081 0.000 2.728 226 Y HA 0.793 5.343 4.550 -0.000 0.000 0.330 226 Y C -1.407 174.350 175.900 -0.240 0.000 1.234 226 Y CA -2.669 55.366 58.100 -0.109 0.000 1.070 226 Y CB 0.863 39.327 38.460 0.007 0.000 1.300 226 Y HN 0.337 nan 8.280 nan 0.000 0.467 227 F N 0.703 120.831 119.950 0.296 0.000 2.404 227 F HA 0.666 5.193 4.527 -0.000 0.000 0.339 227 F C 0.593 176.516 175.800 0.206 0.000 1.105 227 F CA -0.095 58.004 58.000 0.165 0.000 1.087 227 F CB 1.984 41.038 39.000 0.090 0.000 1.143 227 F HN 0.726 nan 8.300 nan 0.000 0.491 228 T N 1.100 115.853 114.554 0.332 0.000 2.816 228 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 228 T C -0.559 174.230 174.700 0.150 0.000 1.230 228 T CA -0.809 61.424 62.100 0.221 0.000 1.007 228 T CB 1.076 70.119 68.868 0.292 0.000 1.289 228 T HN 0.621 nan 8.240 nan 0.000 0.508 229 N N 0.526 119.286 118.700 0.100 0.000 2.299 229 N HA 0.241 4.981 4.740 -0.000 0.000 0.246 229 N C -0.531 175.018 175.510 0.065 0.000 1.254 229 N CA -0.455 52.638 53.050 0.071 0.000 0.879 229 N CB 0.496 39.013 38.487 0.049 0.000 1.214 229 N HN 0.519 nan 8.380 nan 0.000 0.510 230 S N -0.653 115.101 115.700 0.090 0.000 2.568 230 S HA 0.731 5.201 4.470 -0.000 0.000 0.293 230 S C -1.257 173.450 174.600 0.178 0.000 1.089 230 S CA -0.870 57.392 58.200 0.103 0.000 0.945 230 S CB 1.707 64.949 63.200 0.070 0.000 1.077 230 S HN 0.145 nan 8.310 nan 0.000 0.485 231 F N 2.862 122.805 119.950 -0.012 0.000 2.902 231 F HA 0.555 5.082 4.527 -0.000 0.000 0.368 231 F C -0.488 175.369 175.800 0.095 0.000 1.202 231 F CA -1.931 56.051 58.000 -0.031 0.000 1.109 231 F CB -0.067 38.902 39.000 -0.052 0.000 1.418 231 F HN 0.868 nan 8.300 nan 0.000 0.527 232 F N 4.320 124.082 119.950 -0.312 0.000 2.926 232 F HA -0.184 4.343 4.527 -0.000 0.000 0.288 232 F C 1.440 177.119 175.800 -0.203 0.000 0.756 232 F CA 1.039 58.816 58.000 -0.370 0.000 1.292 232 F CB -0.903 37.698 39.000 -0.665 0.000 1.482 232 F HN 1.014 nan 8.300 nan 0.000 0.400 233 G N -0.860 107.967 108.800 0.046 0.000 2.268 233 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.240 233 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.240 233 G C 0.198 175.114 174.900 0.026 0.000 1.010 233 G CA 0.141 45.261 45.100 0.034 0.000 0.618 233 G HN 0.500 nan 8.290 nan 0.000 0.516 234 T N 2.311 116.881 114.554 0.027 0.000 2.851 234 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 234 T C 0.975 175.709 174.700 0.056 0.000 0.977 234 T CA -0.048 62.069 62.100 0.028 0.000 1.126 234 T CB 1.239 70.121 68.868 0.024 0.000 0.916 234 T HN 0.359 nan 8.240 nan 0.000 0.529 235 I N 3.476 124.067 120.570 0.034 0.000 2.588 235 I HA 0.175 4.345 4.170 -0.000 0.000 0.283 235 I C 0.420 176.554 176.117 0.027 0.000 1.119 235 I CA -0.159 61.160 61.300 0.032 0.000 1.419 235 I CB 0.406 38.415 38.000 0.015 0.000 1.394 235 I HN 0.445 nan 8.210 nan 0.000 0.562 236 I N 5.727 126.310 120.570 0.021 0.000 2.331 236 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 236 I C 0.372 176.476 176.117 -0.022 0.000 0.998 236 I CA -0.337 60.950 61.300 -0.022 0.000 1.267 236 I CB 1.298 39.269 38.000 -0.049 0.000 1.386 236 I HN 0.589 nan 8.210 nan 0.000 0.476 237 A N 4.321 127.119 122.820 -0.037 0.000 2.312 237 A HA 0.734 5.054 4.320 -0.000 0.000 0.326 237 A C 0.706 178.275 177.584 -0.026 0.000 1.172 237 A CA 0.039 52.062 52.037 -0.023 0.000 0.821 237 A CB 0.985 19.973 19.000 -0.019 0.000 1.166 237 A HN 1.161 nan 8.150 nan 0.000 0.493 238 G N -0.006 108.789 108.800 -0.007 0.000 2.207 238 G HA2 0.217 4.177 3.960 -0.000 0.000 0.216 238 G HA3 0.217 4.177 3.960 -0.000 0.000 0.216 238 G C -0.101 174.809 174.900 0.016 0.000 1.053 238 G CA 0.370 45.471 45.100 0.002 0.000 0.764 238 G HN 2.335 nan 8.290 nan 0.000 0.495 239 V N -4.002 115.926 119.914 0.022 0.000 3.120 239 V HA 0.942 5.062 4.120 -0.000 0.000 0.303 239 V C -0.156 175.962 176.094 0.041 0.000 1.238 239 V CA -0.477 61.851 62.300 0.046 0.000 1.008 239 V CB 1.845 33.703 31.823 0.058 0.000 1.064 239 V HN 0.591 nan 8.190 nan 0.000 0.434 240 T N 2.301 116.883 114.554 0.045 0.000 2.823 240 T HA 0.771 5.121 4.350 -0.000 0.000 0.279 240 T C 0.496 175.185 174.700 -0.019 0.000 0.998 240 T CA 0.242 62.342 62.100 0.000 0.000 0.994 240 T CB 1.712 70.560 68.868 -0.033 0.000 0.960 240 T HN 1.431 nan 8.240 nan 0.000 0.448 241 A N 2.383 125.190 122.820 -0.022 0.000 2.594 241 A HA 0.449 4.769 4.320 -0.000 0.000 0.287 241 A C 0.808 178.353 177.584 -0.066 0.000 1.227 241 A CA -0.421 51.606 52.037 -0.016 0.000 0.952 241 A CB -0.067 18.950 19.000 0.028 0.000 1.161 241 A HN 0.695 nan 8.150 nan 0.000 0.524 242 T N 1.031 115.524 114.554 -0.101 0.000 2.922 242 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 242 T C -0.034 174.583 174.700 -0.138 0.000 1.005 242 T CA 0.357 62.400 62.100 -0.095 0.000 1.061 242 T CB 1.596 70.421 68.868 -0.071 0.000 1.007 242 T HN 0.923 nan 8.240 nan 0.000 0.502 243 A N 1.606 124.369 122.820 -0.094 0.000 2.594 243 A HA 0.663 4.983 4.320 -0.000 0.000 0.296 243 A C -0.298 177.256 177.584 -0.051 0.000 1.061 243 A CA -0.935 51.048 52.037 -0.090 0.000 0.689 243 A CB 1.152 20.100 19.000 -0.087 0.000 1.280 243 A HN 0.663 nan 8.150 nan 0.000 0.406 244 T N 1.476 116.005 114.554 -0.042 0.000 2.907 244 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 244 T C 1.699 176.390 174.700 -0.015 0.000 1.004 244 T CA 0.276 62.361 62.100 -0.026 0.000 1.063 244 T CB 1.603 70.457 68.868 -0.023 0.000 0.992 244 T HN 1.423 nan 8.240 nan 0.000 0.483 245 A N 1.810 124.624 122.820 -0.010 0.000 1.986 245 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 245 A C 1.625 179.210 177.584 0.001 0.000 1.171 245 A CA 1.575 53.610 52.037 -0.003 0.000 0.640 245 A CB -0.524 18.474 19.000 -0.003 0.000 0.811 245 A HN 0.920 nan 8.150 nan 0.000 0.451 246 A N -0.110 122.709 122.820 -0.002 0.000 3.215 246 A HA 0.455 4.775 4.320 -0.000 0.000 0.320 246 A C -0.355 177.229 177.584 -0.001 0.000 1.084 246 A CA -0.516 51.521 52.037 0.001 0.000 0.969 246 A CB -0.032 18.969 19.000 0.001 0.000 1.064 246 A HN 0.366 nan 8.150 nan 0.000 0.513 247 D N 0.765 121.165 120.400 -0.001 0.000 2.388 247 D HA 0.524 5.164 4.640 -0.000 0.000 0.254 247 D C 0.292 176.597 176.300 0.007 0.000 1.111 247 D CA 0.081 54.078 54.000 -0.005 0.000 0.993 247 D CB 1.740 42.530 40.800 -0.018 0.000 1.118 247 D HN 0.404 nan 8.370 nan 0.000 0.502 248 A N 0.755 123.579 122.820 0.007 0.000 2.347 248 A HA 0.479 4.799 4.320 -0.000 0.000 0.287 248 A C 0.310 177.915 177.584 0.035 0.000 1.199 248 A CA -0.365 51.683 52.037 0.018 0.000 0.851 248 A CB -0.048 18.961 19.000 0.015 0.000 1.118 248 A HN 0.536 nan 8.150 nan 0.000 0.525 249 A N 3.686 126.532 122.820 0.043 0.000 2.592 249 A HA 0.327 4.647 4.320 -0.000 0.000 0.250 249 A C 0.752 178.385 177.584 0.081 0.000 1.017 249 A CA 0.879 52.954 52.037 0.063 0.000 0.794 249 A CB -0.511 18.519 19.000 0.050 0.000 0.917 249 A HN 0.833 nan 8.150 nan 0.000 0.515 250 T N 3.081 117.709 114.554 0.124 0.000 2.749 250 T HA 0.582 4.932 4.350 -0.000 0.000 0.287 250 T C 0.455 175.248 174.700 0.154 0.000 0.970 250 T CA 0.341 62.533 62.100 0.153 0.000 0.980 250 T CB 0.821 69.846 68.868 0.261 0.000 0.924 250 T HN 1.012 nan 8.240 nan 0.000 0.456 251 T N 0.827 115.466 114.554 0.141 0.000 2.906 251 T HA 0.850 5.200 4.350 -0.000 0.000 0.295 251 T C -0.727 174.108 174.700 0.226 0.000 1.075 251 T CA -1.036 61.153 62.100 0.149 0.000 1.005 251 T CB 1.438 70.329 68.868 0.039 0.000 1.136 251 T HN 0.504 nan 8.240 nan 0.000 0.498 252 F N -1.246 118.686 119.950 -0.029 0.000 2.640 252 F HA 0.891 5.418 4.527 -0.000 0.000 0.324 252 F C -0.648 175.100 175.800 -0.088 0.000 1.077 252 F CA -0.960 57.023 58.000 -0.028 0.000 0.965 252 F CB 1.934 40.921 39.000 -0.023 0.000 1.351 252 F HN 0.791 nan 8.300 nan 0.000 0.487 253 T N 1.593 116.093 114.554 -0.090 0.000 2.993 253 T HA 0.587 4.937 4.350 -0.000 0.000 0.312 253 T C -1.637 173.002 174.700 -0.101 0.000 1.115 253 T CA -0.531 61.427 62.100 -0.236 0.000 1.027 253 T CB 1.383 70.170 68.868 -0.135 0.000 1.116 253 T HN 1.173 nan 8.240 nan 0.000 0.464 254 V N 3.863 123.681 119.914 -0.159 0.000 2.667 254 V HA 0.735 4.855 4.120 -0.000 0.000 0.308 254 V C -1.682 174.379 176.094 -0.055 0.000 1.048 254 V CA -2.214 60.048 62.300 -0.064 0.000 0.928 254 V CB 1.516 33.320 31.823 -0.033 0.000 1.004 254 V HN 0.702 nan 8.190 nan 0.000 0.444 255 P HA -0.078 nan 4.420 nan 0.000 0.231 255 P C 0.808 178.090 177.300 -0.031 0.000 1.154 255 P CA 1.226 64.306 63.100 -0.032 0.000 0.762 255 P CB -0.068 31.614 31.700 -0.029 0.000 0.790 256 T N -2.953 111.585 114.554 -0.027 0.000 3.023 256 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 256 T C 0.281 174.965 174.700 -0.027 0.000 1.038 256 T CA 0.037 62.124 62.100 -0.021 0.000 0.962 256 T CB 0.311 69.176 68.868 -0.006 0.000 1.018 256 T HN 0.050 nan 8.240 nan 0.000 0.521 257 D N 0.410 120.783 120.400 -0.046 0.000 2.788 257 D HA 0.549 5.189 4.640 -0.000 0.000 0.247 257 D C 0.336 176.592 176.300 -0.073 0.000 1.236 257 D CA -0.515 53.450 54.000 -0.058 0.000 0.898 257 D CB 1.964 42.720 40.800 -0.073 0.000 1.401 257 D HN 0.016 nan 8.370 nan 0.000 0.549 258 A N 3.790 126.575 122.820 -0.058 0.000 2.209 258 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 258 A C 0.749 178.293 177.584 -0.068 0.000 1.158 258 A CA 0.422 52.425 52.037 -0.056 0.000 0.742 258 A CB -0.131 18.845 19.000 -0.040 0.000 0.790 258 A HN 0.538 nan 8.150 nan 0.000 0.472 259 N N 1.197 119.847 118.700 -0.083 0.000 2.456 259 N HA 0.157 4.897 4.740 -0.000 0.000 0.296 259 N C -1.150 174.273 175.510 -0.146 0.000 1.102 259 N CA -0.623 52.372 53.050 -0.091 0.000 0.924 259 N CB 0.668 39.111 38.487 -0.074 0.000 1.186 259 N HN 0.213 nan 8.380 nan 0.000 0.492 260 N N 1.295 119.912 118.700 -0.139 0.000 2.492 260 N HA 0.138 4.878 4.740 -0.000 0.000 0.260 260 N C -0.374 174.973 175.510 -0.272 0.000 1.215 260 N CA 0.195 53.126 53.050 -0.198 0.000 0.923 260 N CB 1.170 39.587 38.487 -0.118 0.000 1.092 260 N HN 0.339 nan 8.380 nan 0.000 0.448 261 L N 4.101 125.018 121.223 -0.510 0.000 2.265 261 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 261 L C -1.866 174.819 176.870 -0.308 0.000 1.033 261 L CA -1.757 52.724 54.840 -0.599 0.000 0.814 261 L CB 1.753 42.976 42.059 -1.394 0.000 1.203 261 L HN 0.264 nan 8.230 nan 0.000 0.423 262 P HA 0.129 nan 4.420 nan 0.000 0.272 262 P C -0.921 176.491 177.300 0.186 0.000 1.230 262 P CA -0.226 62.919 63.100 0.075 0.000 0.788 262 P CB 1.816 33.555 31.700 0.065 0.000 0.949 263 V N 2.609 122.625 119.914 0.170 0.000 2.735 263 V HA 0.253 4.373 4.120 -0.000 0.000 0.310 263 V C 0.377 176.561 176.094 0.150 0.000 1.061 263 V CA -0.357 62.020 62.300 0.129 0.000 0.913 263 V CB 1.047 32.878 31.823 0.015 0.000 1.005 263 V HN 0.685 nan 8.190 nan 0.000 0.428 264 Q N 1.633 121.527 119.800 0.157 0.000 2.479 264 Q HA -0.149 4.191 4.340 -0.000 0.000 0.282 264 Q C -0.098 175.980 176.000 0.130 0.000 1.279 264 Q CA 1.035 56.950 55.803 0.187 0.000 0.815 264 Q CB -1.176 27.710 28.738 0.247 0.000 1.204 264 Q HN 1.121 nan 8.270 nan 0.000 0.444 265 T N -3.286 111.346 114.554 0.130 0.000 2.900 265 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 265 T C 0.090 174.850 174.700 0.100 0.000 1.044 265 T CA -0.790 61.371 62.100 0.103 0.000 0.995 265 T CB 1.470 70.406 68.868 0.113 0.000 1.072 265 T HN -0.031 nan 8.240 nan 0.000 0.473 266 D N 1.425 121.863 120.400 0.063 0.000 2.348 266 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 266 D C 0.061 176.510 176.300 0.248 0.000 1.142 266 D CA 0.303 54.344 54.000 0.068 0.000 0.904 266 D CB -0.032 40.789 40.800 0.035 0.000 0.901 266 D HN 0.405 nan 8.370 nan 0.000 0.523 267 S N 0.402 116.250 115.700 0.248 0.000 2.508 267 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 267 S C 0.465 175.227 174.600 0.271 0.000 1.192 267 S CA -0.795 57.538 58.200 0.221 0.000 1.070 267 S CB 1.701 64.985 63.200 0.140 0.000 1.004 267 S HN 0.068 nan 8.310 nan 0.000 0.493 268 R N 2.571 123.163 120.500 0.154 0.000 2.248 268 R HA 0.331 4.671 4.340 -0.000 0.000 0.328 268 R C -0.467 175.856 176.300 0.039 0.000 1.067 268 R CA -0.206 55.897 56.100 0.005 0.000 0.924 268 R CB 0.084 30.318 30.300 -0.110 0.000 1.013 268 R HN 0.499 nan 8.270 nan 0.000 0.454 269 L N 1.306 122.579 121.223 0.084 0.000 2.439 269 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 269 L C 0.242 177.149 176.870 0.062 0.000 1.129 269 L CA -0.475 54.458 54.840 0.155 0.000 0.803 269 L CB 1.358 43.644 42.059 0.377 0.000 1.161 269 L HN 0.553 nan 8.230 nan 0.000 0.462 270 S N 1.585 117.356 115.700 0.119 0.000 2.736 270 S HA 0.744 5.214 4.470 -0.000 0.000 0.285 270 S C -0.951 173.729 174.600 0.133 0.000 1.163 270 S CA -0.617 57.571 58.200 -0.020 0.000 1.025 270 S CB 1.310 64.495 63.200 -0.025 0.000 1.030 270 S HN 0.520 nan 8.310 nan 0.000 0.486 271 F N -0.633 119.271 119.950 -0.078 0.000 2.817 271 F HA 0.851 5.378 4.527 -0.000 0.000 0.317 271 F C -0.950 174.800 175.800 -0.082 0.000 1.168 271 F CA -1.075 56.884 58.000 -0.068 0.000 0.911 271 F CB 0.774 39.751 39.000 -0.040 0.000 1.337 271 F HN 0.427 nan 8.300 nan 0.000 0.464 272 S N 0.526 116.348 115.700 0.203 0.000 2.547 272 S HA 0.570 5.040 4.470 -0.000 0.000 0.281 272 S C -0.537 174.146 174.600 0.139 0.000 1.118 272 S CA -0.906 57.324 58.200 0.050 0.000 0.947 272 S CB 1.597 64.785 63.200 -0.019 0.000 1.053 272 S HN 0.901 nan 8.310 nan 0.000 0.482 273 L N 2.157 123.429 121.223 0.082 0.000 2.693 273 L HA 0.260 4.600 4.340 -0.000 0.000 0.242 273 L C 1.260 178.112 176.870 -0.030 0.000 1.157 273 L CA -0.126 54.746 54.840 0.054 0.000 0.929 273 L CB -1.287 40.791 42.059 0.031 0.000 1.103 273 L HN 0.898 nan 8.230 nan 0.000 0.430 274 G N -1.383 107.404 108.800 -0.022 0.000 2.462 274 G HA2 0.477 4.437 3.960 -0.000 0.000 0.319 274 G HA3 0.477 4.437 3.960 -0.000 0.000 0.319 274 G C 0.844 175.720 174.900 -0.041 0.000 1.171 274 G CA 0.362 45.435 45.100 -0.046 0.000 0.920 274 G HN 0.243 nan 8.290 nan 0.000 0.499 275 G N -1.309 107.461 108.800 -0.049 0.000 2.258 275 G HA2 0.275 4.235 3.960 -0.000 0.000 0.233 275 G HA3 0.275 4.235 3.960 -0.000 0.000 0.233 275 G C 0.890 175.762 174.900 -0.047 0.000 1.006 275 G CA 0.931 46.005 45.100 -0.043 0.000 0.620 275 G HN 2.377 nan 8.290 nan 0.000 0.511 276 G N -0.259 108.505 108.800 -0.060 0.000 2.600 276 G HA2 0.424 4.384 3.960 -0.000 0.000 0.103 276 G HA3 0.424 4.384 3.960 -0.000 0.000 0.103 276 G C -1.467 173.387 174.900 -0.077 0.000 1.090 276 G CA 0.280 45.343 45.100 -0.061 0.000 1.090 276 G HN 0.834 nan 8.290 nan 0.000 0.500 277 N N 0.142 118.810 118.700 -0.054 0.000 2.292 277 N HA 0.546 5.286 4.740 -0.000 0.000 0.303 277 N C -0.706 174.799 175.510 -0.008 0.000 1.140 277 N CA -0.522 52.500 53.050 -0.048 0.000 0.788 277 N CB 2.338 40.808 38.487 -0.027 0.000 1.361 277 N HN 0.446 nan 8.380 nan 0.000 0.489 278 I N 1.333 121.906 120.570 0.004 0.000 2.379 278 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 278 I C 0.383 176.608 176.117 0.180 0.000 1.063 278 I CA -0.292 61.041 61.300 0.055 0.000 1.351 278 I CB 0.009 37.944 38.000 -0.109 0.000 1.410 278 I HN 0.345 nan 8.210 nan 0.000 0.505 279 N N 6.805 125.602 118.700 0.160 0.000 2.462 279 N HA 0.328 5.068 4.740 -0.000 0.000 0.242 279 N C -1.120 174.545 175.510 0.258 0.000 1.010 279 N CA -0.519 52.635 53.050 0.173 0.000 0.939 279 N CB 0.749 39.284 38.487 0.080 0.000 1.127 279 N HN 0.416 nan 8.380 nan 0.000 0.509 280 L N 2.997 124.447 121.223 0.377 0.000 2.272 280 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 280 L C -0.589 176.470 176.870 0.315 0.000 1.032 280 L CA -0.198 54.889 54.840 0.412 0.000 0.810 280 L CB 1.011 43.428 42.059 0.597 0.000 1.205 280 L HN 0.498 nan 8.230 nan 0.000 0.422 281 E N 5.633 125.968 120.200 0.226 0.000 2.063 281 E HA 0.184 4.534 4.350 -0.000 0.000 0.265 281 E C -1.021 175.661 176.600 0.137 0.000 0.919 281 E CA -0.887 55.611 56.400 0.164 0.000 0.756 281 E CB 1.570 31.332 29.700 0.103 0.000 1.120 281 E HN 0.434 nan 8.360 nan 0.000 0.414 282 L N 3.371 124.670 121.223 0.126 0.000 2.485 282 L HA 0.150 4.490 4.340 -0.000 0.000 0.279 282 L C 1.335 178.229 176.870 0.040 0.000 1.124 282 L CA 0.630 55.485 54.840 0.024 0.000 0.888 282 L CB 0.557 42.539 42.059 -0.127 0.000 1.217 282 L HN 0.660 nan 8.230 nan 0.000 0.464 283 G N 4.491 113.318 108.800 0.045 0.000 2.446 283 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 283 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 283 G C 0.288 175.193 174.900 0.008 0.000 1.168 283 G CA 0.787 45.907 45.100 0.033 0.000 0.771 283 G HN 0.440 nan 8.290 nan 0.000 0.551 284 V N 0.338 120.237 119.914 -0.024 0.000 2.577 284 V HA 0.689 4.809 4.120 -0.000 0.000 0.303 284 V C 0.479 176.536 176.094 -0.062 0.000 1.042 284 V CA -1.127 61.151 62.300 -0.036 0.000 0.872 284 V CB 1.257 33.053 31.823 -0.046 0.000 0.998 284 V HN 0.566 nan 8.190 nan 0.000 0.423 285 A N 4.935 127.736 122.820 -0.031 0.000 2.632 285 A HA 0.257 4.577 4.320 -0.000 0.000 0.229 285 A C 0.184 177.734 177.584 -0.057 0.000 1.047 285 A CA 0.883 52.902 52.037 -0.029 0.000 0.754 285 A CB 0.010 19.011 19.000 0.002 0.000 0.969 285 A HN 0.826 nan 8.150 nan 0.000 0.509 286 K N 0.198 120.570 120.400 -0.046 0.000 2.527 286 K HA 0.403 4.723 4.320 -0.000 0.000 0.260 286 K C -1.010 175.611 176.600 0.035 0.000 0.937 286 K CA -0.560 55.708 56.287 -0.032 0.000 0.826 286 K CB 2.211 34.670 32.500 -0.069 0.000 1.359 286 K HN 0.599 nan 8.250 nan 0.000 0.434 287 T N 1.380 115.952 114.554 0.030 0.000 3.688 287 T HA 0.370 4.720 4.350 -0.000 0.000 0.307 287 T C 0.249 174.991 174.700 0.069 0.000 1.382 287 T CA -0.323 61.804 62.100 0.044 0.000 1.136 287 T CB -0.114 68.767 68.868 0.022 0.000 1.207 287 T HN 0.871 nan 8.240 nan 0.000 0.854 288 G N 2.659 111.530 108.800 0.120 0.000 3.153 288 G HA2 0.043 4.003 3.960 -0.000 0.000 0.686 288 G HA3 0.043 4.003 3.960 -0.000 0.000 0.686 288 G C -0.667 174.341 174.900 0.179 0.000 0.995 288 G CA -0.792 44.374 45.100 0.110 0.000 0.783 288 G HN 0.846 nan 8.290 nan 0.000 0.551 289 F N -0.092 119.895 119.950 0.062 0.000 2.599 289 F HA 0.834 5.361 4.527 -0.000 0.000 0.311 289 F C -0.193 175.676 175.800 0.115 0.000 1.076 289 F CA -1.537 56.532 58.000 0.115 0.000 0.937 289 F CB 1.613 40.716 39.000 0.171 0.000 1.282 289 F HN 0.856 nan 8.300 nan 0.000 0.460 290 C N 3.686 123.098 119.300 0.188 0.000 2.432 290 C HA 0.809 5.269 4.460 -0.000 0.000 0.334 290 C C -0.837 174.056 174.990 -0.162 0.000 1.155 290 C CA -0.412 58.565 59.018 -0.069 0.000 1.335 290 C CB 0.466 28.258 27.740 0.086 0.000 1.964 290 C HN 0.834 nan 8.230 nan 0.000 0.444 291 V N 5.137 124.653 119.914 -0.664 0.000 2.567 291 V HA 0.813 4.933 4.120 -0.000 0.000 0.289 291 V C 0.623 176.285 176.094 -0.720 0.000 1.049 291 V CA -0.154 61.610 62.300 -0.894 0.000 0.969 291 V CB 1.465 32.411 31.823 -1.462 0.000 0.995 291 V HN 1.105 nan 8.190 nan 0.000 0.471 292 A N 5.196 127.690 122.820 -0.544 0.000 2.356 292 A HA 0.861 5.181 4.320 -0.000 0.000 0.310 292 A C -0.847 176.463 177.584 -0.456 0.000 1.075 292 A CA -0.536 51.224 52.037 -0.462 0.000 0.746 292 A CB 0.937 19.652 19.000 -0.474 0.000 1.221 292 A HN 0.755 nan 8.150 nan 0.000 0.443 293 I N 2.030 122.491 120.570 -0.182 0.000 2.382 293 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 293 I C -0.124 176.049 176.117 0.095 0.000 1.007 293 I CA -0.055 61.254 61.300 0.016 0.000 1.142 293 I CB 1.507 39.651 38.000 0.240 0.000 1.289 293 I HN 0.795 nan 8.210 nan 0.000 0.453 294 E N 5.466 125.681 120.200 0.024 0.000 2.185 294 E HA 0.714 5.064 4.350 -0.000 0.000 0.261 294 E C -0.517 176.180 176.600 0.162 0.000 0.879 294 E CA -0.420 56.056 56.400 0.127 0.000 0.756 294 E CB 1.897 31.648 29.700 0.085 0.000 1.152 294 E HN 0.819 nan 8.360 nan 0.000 0.416 295 G N 3.216 112.177 108.800 0.268 0.000 2.529 295 G HA2 0.105 4.065 3.960 -0.000 0.000 0.238 295 G HA3 0.105 4.065 3.960 -0.000 0.000 0.238 295 G C -1.355 173.673 174.900 0.213 0.000 1.207 295 G CA -0.702 44.464 45.100 0.111 0.000 0.928 295 G HN 0.413 nan 8.290 nan 0.000 0.495 296 E N -0.004 120.236 120.200 0.067 0.000 2.115 296 E HA 0.632 4.982 4.350 -0.000 0.000 0.282 296 E C -1.350 175.301 176.600 0.084 0.000 0.987 296 E CA -0.450 56.016 56.400 0.109 0.000 0.797 296 E CB 0.527 30.236 29.700 0.014 0.000 1.086 296 E HN 0.166 nan 8.360 nan 0.000 0.397 297 F N 2.201 122.124 119.950 -0.045 0.000 2.408 297 F HA 0.435 4.962 4.527 -0.000 0.000 0.344 297 F C 0.824 176.611 175.800 -0.022 0.000 1.112 297 F CA -0.462 57.512 58.000 -0.043 0.000 1.096 297 F CB 1.799 40.788 39.000 -0.018 0.000 1.129 297 F HN 0.253 nan 8.300 nan 0.000 0.486 298 T N 3.567 118.163 114.554 0.070 0.000 2.906 298 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 298 T C -0.630 174.095 174.700 0.041 0.000 1.075 298 T CA -0.729 61.405 62.100 0.057 0.000 1.005 298 T CB 0.953 69.835 68.868 0.022 0.000 1.136 298 T HN 0.376 nan 8.240 nan 0.000 0.498 299 I N 3.433 124.034 120.570 0.052 0.000 2.371 299 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 299 I C 0.673 176.801 176.117 0.017 0.000 1.028 299 I CA -0.861 60.461 61.300 0.037 0.000 1.345 299 I CB 1.088 39.117 38.000 0.049 0.000 1.407 299 I HN 0.590 nan 8.210 nan 0.000 0.501 300 L N 5.937 127.150 121.223 -0.017 0.000 2.640 300 L HA -0.049 4.291 4.340 -0.000 0.000 0.280 300 L C 0.951 177.762 176.870 -0.097 0.000 1.229 300 L CA -0.122 54.679 54.840 -0.066 0.000 0.919 300 L CB 0.402 42.423 42.059 -0.063 0.000 1.168 300 L HN 0.780 nan 8.230 nan 0.000 0.496 301 A N 4.291 126.969 122.820 -0.237 0.000 2.600 301 A HA -0.105 4.215 4.320 -0.000 0.000 0.244 301 A C 0.972 178.407 177.584 -0.249 0.000 1.016 301 A CA 0.947 52.689 52.037 -0.493 0.000 0.778 301 A CB -0.536 17.801 19.000 -1.105 0.000 0.920 301 A HN 1.075 nan 8.150 nan 0.000 0.513 302 N N 0.158 118.825 118.700 -0.056 0.000 2.800 302 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 302 N C 0.448 175.979 175.510 0.035 0.000 1.078 302 N CA 1.459 54.531 53.050 0.036 0.000 0.804 302 N CB -0.729 37.759 38.487 0.001 0.000 1.135 302 N HN 0.794 nan 8.380 nan 0.000 0.565 303 R N -0.635 119.890 120.500 0.041 0.000 2.572 303 R HA 0.167 4.507 4.340 -0.000 0.000 0.370 303 R C 1.205 177.566 176.300 0.102 0.000 1.005 303 R CA 0.634 56.766 56.100 0.053 0.000 1.146 303 R CB 0.438 30.750 30.300 0.020 0.000 1.390 303 R HN 0.329 nan 8.270 nan 0.000 0.553 304 S N 0.894 116.682 115.700 0.145 0.000 2.442 304 S HA -0.200 4.270 4.470 -0.000 0.000 0.236 304 S C 1.812 176.580 174.600 0.279 0.000 1.007 304 S CA 0.691 59.034 58.200 0.238 0.000 0.965 304 S CB -0.027 63.363 63.200 0.317 0.000 0.773 304 S HN 0.251 nan 8.310 nan 0.000 0.504 305 Q N 2.325 122.236 119.800 0.186 0.000 2.112 305 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 305 Q C 2.473 178.561 176.000 0.146 0.000 0.987 305 Q CA 1.710 57.601 55.803 0.148 0.000 0.858 305 Q CB -1.312 27.477 28.738 0.086 0.000 0.905 305 Q HN 0.695 nan 8.270 nan 0.000 0.420 306 A N 1.049 123.951 122.820 0.137 0.000 1.903 306 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 306 A C 2.064 179.753 177.584 0.176 0.000 1.191 306 A CA 1.873 53.989 52.037 0.131 0.000 0.638 306 A CB -1.035 18.036 19.000 0.118 0.000 0.823 306 A HN 0.469 nan 8.150 nan 0.000 0.451 307 Y N -1.049 119.274 120.300 0.038 0.000 2.092 307 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 307 Y C 2.227 178.141 175.900 0.024 0.000 1.126 307 Y CA 1.756 59.849 58.100 -0.011 0.000 1.111 307 Y CB -0.877 37.484 38.460 -0.165 0.000 0.987 307 Y HN 0.370 nan 8.280 nan 0.000 0.489 308 Y N -0.541 119.681 120.300 -0.129 0.000 2.373 308 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 308 Y C 2.351 178.066 175.900 -0.308 0.000 1.129 308 Y CA 1.424 59.225 58.100 -0.497 0.000 1.226 308 Y CB -0.421 37.753 38.460 -0.476 0.000 1.000 308 Y HN 0.062 nan 8.280 nan 0.000 0.549 309 T N 0.157 114.733 114.554 0.036 0.000 3.113 309 T HA 0.000 4.350 4.350 -0.000 0.000 0.256 309 T C 0.487 175.215 174.700 0.047 0.000 1.131 309 T CA 0.283 62.405 62.100 0.036 0.000 1.074 309 T CB -0.253 68.649 68.868 0.056 0.000 0.944 309 T HN 0.152 nan 8.240 nan 0.000 0.516 310 L N 2.113 123.368 121.223 0.053 0.000 3.548 310 L HA -0.169 4.171 4.340 -0.000 0.000 0.443 310 L C 1.050 177.957 176.870 0.061 0.000 1.286 310 L CA 0.296 55.180 54.840 0.073 0.000 0.863 310 L CB -1.888 40.220 42.059 0.083 0.000 1.734 310 L HN 0.362 nan 8.230 nan 0.000 0.873 311 N N -1.240 117.500 118.700 0.068 0.000 2.415 311 N HA -0.006 4.734 4.740 -0.000 0.000 0.174 311 N C 1.453 177.000 175.510 0.061 0.000 1.048 311 N CA 0.783 53.869 53.050 0.059 0.000 0.895 311 N CB 0.393 38.915 38.487 0.060 0.000 1.036 311 N HN 0.618 nan 8.380 nan 0.000 0.449 312 S N 0.415 116.165 115.700 0.083 0.000 2.584 312 S HA 0.043 4.513 4.470 -0.000 0.000 0.240 312 S C 0.909 175.545 174.600 0.059 0.000 0.975 312 S CA 0.047 58.301 58.200 0.091 0.000 0.949 312 S CB -0.418 62.873 63.200 0.152 0.000 0.761 312 S HN 0.167 nan 8.310 nan 0.000 0.536 313 I N 3.423 124.018 120.570 0.041 0.000 2.347 313 I HA 0.146 4.316 4.170 -0.000 0.000 0.294 313 I C 0.941 177.067 176.117 0.014 0.000 1.090 313 I CA 0.123 61.432 61.300 0.016 0.000 1.314 313 I CB -0.022 37.986 38.000 0.014 0.000 1.423 313 I HN 0.218 nan 8.210 nan 0.000 0.503 314 T N 4.810 119.369 114.554 0.009 0.000 2.988 314 T HA 0.067 4.417 4.350 -0.000 0.000 0.240 314 T C 0.928 175.633 174.700 0.008 0.000 1.014 314 T CA 0.428 62.535 62.100 0.011 0.000 1.155 314 T CB 0.213 69.090 68.868 0.015 0.000 0.872 314 T HN 0.474 nan 8.240 nan 0.000 0.440 315 Q N 0.670 120.472 119.800 0.004 0.000 2.194 315 Q HA 0.590 4.930 4.340 -0.000 0.000 0.245 315 Q C -1.076 174.924 176.000 -0.001 0.000 0.993 315 Q CA -0.471 55.334 55.803 0.005 0.000 0.930 315 Q CB 1.632 30.378 28.738 0.013 0.000 1.238 315 Q HN 0.211 nan 8.270 nan 0.000 0.486 316 T N 0.987 115.540 114.554 -0.000 0.000 2.971 316 T HA 0.488 4.838 4.350 -0.000 0.000 0.304 316 T C -2.382 172.316 174.700 -0.003 0.000 1.038 316 T CA -1.213 60.884 62.100 -0.006 0.000 1.007 316 T CB 1.263 70.125 68.868 -0.010 0.000 1.055 316 T HN 0.376 nan 8.240 nan 0.000 0.451 317 P HA 0.612 nan 4.420 nan 0.000 0.275 317 P C -0.478 176.820 177.300 -0.004 0.000 1.266 317 P CA -0.426 62.668 63.100 -0.010 0.000 0.793 317 P CB 0.579 32.273 31.700 -0.011 0.000 1.074 318 T N -1.178 113.371 114.554 -0.009 0.000 2.883 318 T HA 0.452 4.802 4.350 -0.000 0.000 0.301 318 T C -0.711 173.985 174.700 -0.007 0.000 1.158 318 T CA -0.560 61.532 62.100 -0.013 0.000 1.007 318 T CB 0.693 69.542 68.868 -0.031 0.000 1.186 318 T HN 0.221 nan 8.240 nan 0.000 0.499 319 S N 2.062 117.762 115.700 -0.001 0.000 2.584 319 S HA 0.757 5.227 4.470 -0.000 0.000 0.273 319 S C -0.531 174.060 174.600 -0.015 0.000 1.311 319 S CA -0.631 57.589 58.200 0.034 0.000 1.034 319 S CB 0.351 63.651 63.200 0.165 0.000 0.939 319 S HN 0.666 nan 8.310 nan 0.000 0.513 320 I N 2.349 122.913 120.570 -0.009 0.000 2.753 320 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 320 I C -1.287 174.796 176.117 -0.056 0.000 1.425 320 I CA -0.678 60.591 61.300 -0.052 0.000 1.039 320 I CB 1.723 39.689 38.000 -0.057 0.000 1.349 320 I HN 0.731 nan 8.210 nan 0.000 0.430 321 D N 5.309 125.634 120.400 -0.125 0.000 2.469 321 D HA 0.114 4.754 4.640 -0.000 0.000 0.278 321 D C -0.204 176.007 176.300 -0.148 0.000 1.231 321 D CA -0.013 53.927 54.000 -0.100 0.000 1.075 321 D CB 0.808 41.566 40.800 -0.070 0.000 1.121 321 D HN 0.636 nan 8.370 nan 0.000 0.571 322 D N -2.043 118.349 120.400 -0.013 0.000 2.469 322 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 322 D C 0.340 176.867 176.300 0.377 0.000 1.154 322 D CA -0.614 53.528 54.000 0.236 0.000 0.832 322 D CB -0.709 40.303 40.800 0.352 0.000 1.008 322 D HN 0.505 nan 8.370 nan 0.000 0.506 323 F N 1.386 121.536 119.950 0.333 0.000 3.034 323 F HA -0.297 4.230 4.527 -0.000 0.000 0.286 323 F C -0.018 176.087 175.800 0.507 0.000 0.804 323 F CA 0.728 58.932 58.000 0.339 0.000 1.161 323 F CB -1.892 37.137 39.000 0.048 0.000 1.317 323 F HN -0.027 nan 8.300 nan 0.000 0.453 324 D N -2.679 118.038 120.400 0.529 0.000 2.911 324 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 324 D C 1.309 177.932 176.300 0.538 0.000 1.041 324 D CA 1.059 55.354 54.000 0.492 0.000 1.013 324 D CB -1.708 39.424 40.800 0.554 0.000 1.093 324 D HN 0.438 nan 8.370 nan 0.000 0.431 325 V N -0.291 119.896 119.914 0.455 0.000 2.317 325 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 325 V C 2.649 178.904 176.094 0.268 0.000 1.065 325 V CA 2.816 65.248 62.300 0.221 0.000 1.049 325 V CB -1.436 30.263 31.823 -0.206 0.000 0.651 325 V HN 0.415 nan 8.190 nan 0.000 0.450 326 S N 1.066 116.899 115.700 0.221 0.000 2.380 326 S HA -0.337 4.133 4.470 -0.000 0.000 0.229 326 S C 1.563 176.238 174.600 0.125 0.000 1.043 326 S CA 1.944 60.242 58.200 0.163 0.000 1.038 326 S CB -1.038 62.250 63.200 0.147 0.000 0.872 326 S HN 0.626 nan 8.310 nan 0.000 0.456 327 D N 0.789 121.263 120.400 0.123 0.000 2.263 327 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 327 D C 1.159 177.318 176.300 -0.235 0.000 0.971 327 D CA 0.858 54.815 54.000 -0.072 0.000 0.867 327 D CB -0.354 40.353 40.800 -0.154 0.000 0.929 327 D HN 0.566 nan 8.370 nan 0.000 0.492 328 F N -0.443 119.541 119.950 0.057 0.000 2.582 328 F HA 0.229 4.756 4.527 -0.000 0.000 0.290 328 F C 2.081 177.906 175.800 0.042 0.000 1.115 328 F CA -0.017 58.009 58.000 0.043 0.000 1.445 328 F CB -0.142 38.881 39.000 0.038 0.000 1.126 328 F HN -0.128 nan 8.300 nan 0.000 0.574 329 L N -0.631 120.719 121.223 0.212 0.000 2.141 329 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 329 L C 2.283 179.213 176.870 0.100 0.000 1.094 329 L CA 1.072 56.022 54.840 0.182 0.000 0.763 329 L CB -1.163 40.976 42.059 0.133 0.000 0.908 329 L HN 0.127 nan 8.230 nan 0.000 0.437 330 T N -0.034 114.530 114.554 0.016 0.000 2.515 330 T HA -0.378 3.972 4.350 -0.000 0.000 0.246 330 T C 1.871 176.544 174.700 -0.043 0.000 1.268 330 T CA 3.054 65.124 62.100 -0.049 0.000 1.136 330 T CB -0.780 68.054 68.868 -0.057 0.000 0.847 330 T HN 0.662 nan 8.240 nan 0.000 0.442 331 T N 0.751 115.304 114.554 -0.001 0.000 2.607 331 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 331 T C 1.684 176.401 174.700 0.028 0.000 1.049 331 T CA 1.838 63.938 62.100 0.000 0.000 1.162 331 T CB -1.121 67.749 68.868 0.003 0.000 0.863 331 T HN 0.316 nan 8.240 nan 0.000 0.424 332 F N 2.232 122.156 119.950 -0.043 0.000 2.154 332 F HA -0.002 4.525 4.527 -0.000 0.000 0.301 332 F C 2.048 177.824 175.800 -0.040 0.000 1.087 332 F CA 0.803 58.788 58.000 -0.024 0.000 1.274 332 F CB -0.570 38.451 39.000 0.035 0.000 1.009 332 F HN 0.119 nan 8.300 nan 0.000 0.485 333 L N -1.148 119.987 121.223 -0.146 0.000 2.005 333 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 333 L C 2.686 179.345 176.870 -0.353 0.000 1.072 333 L CA 1.532 56.165 54.840 -0.345 0.000 0.744 333 L CB -1.102 40.703 42.059 -0.425 0.000 0.895 333 L HN 0.024 nan 8.230 nan 0.000 0.433 334 S N -0.823 114.732 115.700 -0.241 0.000 2.365 334 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 334 S C 1.970 176.469 174.600 -0.169 0.000 1.039 334 S CA 1.283 59.370 58.200 -0.189 0.000 1.033 334 S CB -0.171 62.956 63.200 -0.122 0.000 0.887 334 S HN 0.389 nan 8.310 nan 0.000 0.447 335 Q N 0.467 120.171 119.800 -0.161 0.000 2.124 335 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 335 Q C 2.262 178.176 176.000 -0.144 0.000 0.977 335 Q CA 0.932 56.666 55.803 -0.114 0.000 0.850 335 Q CB -0.516 28.197 28.738 -0.041 0.000 0.901 335 Q HN 0.518 nan 8.270 nan 0.000 0.429 336 L N -0.101 120.935 121.223 -0.312 0.000 2.005 336 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 336 L C 2.669 179.497 176.870 -0.070 0.000 1.072 336 L CA 1.197 55.897 54.840 -0.234 0.000 0.744 336 L CB -0.339 41.483 42.059 -0.395 0.000 0.895 336 L HN 0.174 nan 8.230 nan 0.000 0.433 337 R N -0.227 120.195 120.500 -0.130 0.000 2.105 337 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 337 R C 2.193 178.468 176.300 -0.041 0.000 1.135 337 R CA 1.322 57.376 56.100 -0.075 0.000 0.967 337 R CB -0.393 29.795 30.300 -0.187 0.000 0.861 337 R HN 0.348 nan 8.270 nan 0.000 0.442 338 A N 0.248 123.028 122.820 -0.066 0.000 2.216 338 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 338 A C 1.859 179.422 177.584 -0.035 0.000 1.160 338 A CA 1.267 53.276 52.037 -0.047 0.000 0.725 338 A CB -0.443 18.525 19.000 -0.054 0.000 0.784 338 A HN 0.676 nan 8.150 nan 0.000 0.472 339 C N -4.242 115.043 119.300 -0.026 0.000 3.626 339 C HA 0.577 5.037 4.460 -0.000 0.000 0.276 339 C C 1.134 176.130 174.990 0.011 0.000 1.694 339 C CA -0.184 58.816 59.018 -0.030 0.000 1.785 339 C CB -0.753 26.932 27.740 -0.091 0.000 3.152 339 C HN 1.782 nan 8.230 nan 0.000 0.571 340 G N 2.034 110.858 108.800 0.041 0.000 2.438 340 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.272 340 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.272 340 G C 0.127 175.089 174.900 0.105 0.000 0.991 340 G CA 0.766 45.911 45.100 0.074 0.000 1.348 340 G HN 0.662 nan 8.290 nan 0.000 0.483 341 Q N -0.392 119.498 119.800 0.150 0.000 1.793 341 Q HA 0.015 4.355 4.340 -0.000 0.000 0.186 341 Q C 1.531 177.667 176.000 0.226 0.000 0.714 341 Q CA 0.184 56.096 55.803 0.183 0.000 0.808 341 Q CB -0.263 28.624 28.738 0.249 0.000 1.211 341 Q HN 0.752 nan 8.270 nan 0.000 0.402 342 Y N 3.678 124.027 120.300 0.081 0.000 2.283 342 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 342 Y C 1.757 177.786 175.900 0.216 0.000 1.176 342 Y CA 2.406 60.581 58.100 0.125 0.000 1.229 342 Y CB 0.351 38.844 38.460 0.055 0.000 0.975 342 Y HN 0.112 nan 8.280 nan 0.000 0.537 343 E N -0.215 119.974 120.200 -0.019 0.000 2.045 343 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 343 E C 2.122 178.716 176.600 -0.009 0.000 0.968 343 E CA 1.211 57.543 56.400 -0.114 0.000 0.813 343 E CB -1.005 28.660 29.700 -0.060 0.000 0.780 343 E HN 0.472 nan 8.360 nan 0.000 0.455 344 I N 1.154 121.754 120.570 0.050 0.000 2.399 344 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 344 I C 2.318 178.466 176.117 0.052 0.000 1.146 344 I CA 0.990 62.318 61.300 0.046 0.000 1.412 344 I CB -0.678 37.367 38.000 0.074 0.000 1.076 344 I HN -0.026 nan 8.210 nan 0.000 0.432 345 F N 0.680 120.604 119.950 -0.044 0.000 2.118 345 F HA -0.154 4.373 4.527 -0.000 0.000 0.293 345 F C 2.879 178.590 175.800 -0.148 0.000 1.102 345 F CA 1.586 59.526 58.000 -0.099 0.000 1.247 345 F CB -0.660 38.316 39.000 -0.039 0.000 1.017 345 F HN 0.012 nan 8.300 nan 0.000 0.475 346 S N -0.076 115.669 115.700 0.074 0.000 2.407 346 S HA -0.240 4.230 4.470 -0.000 0.000 0.235 346 S C 1.838 176.376 174.600 -0.104 0.000 1.036 346 S CA 1.970 60.208 58.200 0.063 0.000 1.013 346 S CB -0.647 62.626 63.200 0.121 0.000 0.820 346 S HN 0.465 nan 8.310 nan 0.000 0.476 347 D N 1.126 121.449 120.400 -0.129 0.000 2.085 347 D HA 0.047 4.687 4.640 -0.000 0.000 0.199 347 D C 2.361 178.529 176.300 -0.220 0.000 0.981 347 D CA 1.388 55.308 54.000 -0.134 0.000 0.834 347 D CB -0.846 39.896 40.800 -0.096 0.000 0.992 347 D HN 0.479 nan 8.370 nan 0.000 0.457 348 A N 0.946 123.588 122.820 -0.296 0.000 2.032 348 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 348 A C 2.117 179.409 177.584 -0.487 0.000 1.165 348 A CA 1.391 53.201 52.037 -0.378 0.000 0.645 348 A CB -0.395 18.346 19.000 -0.431 0.000 0.807 348 A HN 0.139 nan 8.150 nan 0.000 0.453 349 M N -0.381 118.856 119.600 -0.606 0.000 2.160 349 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 349 M C 1.486 177.590 176.300 -0.326 0.000 1.073 349 M CA 1.274 56.226 55.300 -0.581 0.000 1.142 349 M CB -1.403 30.743 32.600 -0.756 0.000 1.358 349 M HN 0.360 nan 8.290 nan 0.000 0.422 350 D N 0.100 120.354 120.400 -0.243 0.000 2.133 350 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 350 D C 1.951 178.159 176.300 -0.154 0.000 0.997 350 D CA 1.366 55.258 54.000 -0.180 0.000 0.840 350 D CB -0.286 40.446 40.800 -0.113 0.000 0.947 350 D HN 0.345 nan 8.370 nan 0.000 0.452 351 Q N 0.266 119.961 119.800 -0.176 0.000 2.096 351 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 351 Q C 2.103 178.001 176.000 -0.170 0.000 0.982 351 Q CA 0.903 56.612 55.803 -0.156 0.000 0.850 351 Q CB -0.422 28.210 28.738 -0.177 0.000 0.901 351 Q HN 0.251 nan 8.270 nan 0.000 0.422 352 L N -0.463 120.622 121.223 -0.231 0.000 2.027 352 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 352 L C 2.090 178.866 176.870 -0.157 0.000 1.074 352 L CA 2.283 56.984 54.840 -0.231 0.000 0.745 352 L CB -1.021 40.852 42.059 -0.310 0.000 0.898 352 L HN 0.235 nan 8.230 nan 0.000 0.433 353 T N -0.208 114.258 114.554 -0.148 0.000 2.652 353 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 353 T C 1.743 176.430 174.700 -0.022 0.000 1.039 353 T CA 2.068 64.114 62.100 -0.090 0.000 1.153 353 T CB -0.524 68.236 68.868 -0.181 0.000 0.863 353 T HN 0.485 nan 8.240 nan 0.000 0.428 354 N N 0.444 119.134 118.700 -0.016 0.000 2.104 354 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 354 N C 2.098 177.604 175.510 -0.007 0.000 1.024 354 N CA 1.327 54.392 53.050 0.025 0.000 0.853 354 N CB -0.091 38.406 38.487 0.016 0.000 1.008 354 N HN 0.237 nan 8.380 nan 0.000 0.424 355 S N 0.942 116.614 115.700 -0.048 0.000 2.402 355 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 355 S C 1.832 176.405 174.600 -0.045 0.000 1.021 355 S CA 0.518 58.684 58.200 -0.057 0.000 0.974 355 S CB -0.199 62.944 63.200 -0.094 0.000 0.800 355 S HN 0.223 nan 8.310 nan 0.000 0.484 356 L N 2.396 123.590 121.223 -0.048 0.000 1.961 356 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 356 L C 1.951 178.857 176.870 0.061 0.000 1.072 356 L CA 1.612 56.434 54.840 -0.030 0.000 0.749 356 L CB -0.722 41.302 42.059 -0.058 0.000 0.889 356 L HN 0.158 nan 8.230 nan 0.000 0.432 357 I N -0.268 120.328 120.570 0.042 0.000 2.121 357 I HA -0.438 3.732 4.170 -0.000 0.000 0.243 357 I C 2.400 178.572 176.117 0.091 0.000 1.047 357 I CA 2.228 63.565 61.300 0.060 0.000 1.308 357 I CB -1.928 36.106 38.000 0.058 0.000 1.015 357 I HN 0.380 nan 8.210 nan 0.000 0.410 358 T N 2.020 116.602 114.554 0.047 0.000 2.570 358 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 358 T C 1.472 176.183 174.700 0.017 0.000 1.071 358 T CA 1.871 63.985 62.100 0.023 0.000 1.172 358 T CB -0.493 68.372 68.868 -0.005 0.000 0.864 358 T HN 0.355 nan 8.240 nan 0.000 0.421 359 N N 0.390 119.083 118.700 -0.011 0.000 2.651 359 N HA -0.066 4.674 4.740 -0.000 0.000 0.193 359 N C 0.832 176.219 175.510 -0.206 0.000 1.149 359 N CA 0.704 53.694 53.050 -0.100 0.000 0.933 359 N CB -0.267 38.132 38.487 -0.147 0.000 0.974 359 N HN 0.550 nan 8.380 nan 0.000 0.448 360 Y N -0.109 120.155 120.300 -0.059 0.000 2.481 360 Y HA 0.296 4.846 4.550 -0.000 0.000 0.258 360 Y C 0.619 176.501 175.900 -0.028 0.000 1.103 360 Y CA 0.085 58.156 58.100 -0.048 0.000 1.287 360 Y CB 0.488 38.909 38.460 -0.065 0.000 1.108 360 Y HN -0.081 nan 8.280 nan 0.000 0.529 361 M N 0.361 120.005 119.600 0.074 0.000 2.190 361 M HA 0.243 4.723 4.480 -0.000 0.000 0.312 361 M C -1.489 174.816 176.300 0.009 0.000 0.990 361 M CA -0.667 54.658 55.300 0.041 0.000 0.927 361 M CB 1.577 34.199 32.600 0.037 0.000 1.571 361 M HN -0.158 nan 8.290 nan 0.000 0.427 362 D N 5.625 126.027 120.400 0.003 0.000 2.249 362 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 362 D C -2.163 174.136 176.300 -0.001 0.000 1.114 362 D CA -1.094 52.903 54.000 -0.004 0.000 0.854 362 D CB 1.278 42.074 40.800 -0.006 0.000 1.132 362 D HN 0.439 nan 8.370 nan 0.000 0.461 363 P HA 0.357 nan 4.420 nan 0.000 0.282 363 P C -2.590 174.705 177.300 -0.008 0.000 1.249 363 P CA -1.552 61.544 63.100 -0.007 0.000 0.806 363 P CB 0.150 31.846 31.700 -0.007 0.000 0.984 364 P HA 0.108 nan 4.420 nan 0.000 0.180 364 P C -0.788 176.505 177.300 -0.012 0.000 1.169 364 P CA 1.062 64.154 63.100 -0.014 0.000 1.228 364 P CB -0.842 30.847 31.700 -0.019 0.000 1.668 365 A N 2.305 125.120 122.820 -0.008 0.000 2.488 365 A HA 0.457 4.777 4.320 -0.000 0.000 0.298 365 A C -0.262 177.317 177.584 -0.008 0.000 1.044 365 A CA -0.807 51.224 52.037 -0.010 0.000 0.693 365 A CB 0.906 19.899 19.000 -0.011 0.000 1.272 365 A HN 0.169 nan 8.150 nan 0.000 0.402 366 I N 4.013 124.577 120.570 -0.009 0.000 2.943 366 I HA 0.043 4.213 4.170 -0.000 0.000 0.296 366 I C -1.389 174.717 176.117 -0.019 0.000 1.220 366 I CA -0.344 60.950 61.300 -0.009 0.000 1.409 366 I CB 0.073 38.068 38.000 -0.008 0.000 1.374 366 I HN 0.468 nan 8.210 nan 0.000 0.545 367 P HA 0.063 nan 4.420 nan 0.000 0.266 367 P C -0.393 176.879 177.300 -0.046 0.000 1.195 367 P CA -0.328 62.752 63.100 -0.032 0.000 0.768 367 P CB 0.750 32.428 31.700 -0.037 0.000 0.838 368 A N 2.120 124.916 122.820 -0.041 0.000 2.386 368 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 368 A C 1.452 178.999 177.584 -0.062 0.000 1.082 368 A CA 0.502 52.511 52.037 -0.046 0.000 0.789 368 A CB -0.804 18.175 19.000 -0.035 0.000 1.025 368 A HN 0.896 nan 8.150 nan 0.000 0.490 369 G N -0.442 108.317 108.800 -0.069 0.000 2.217 369 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.246 369 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.246 369 G C 0.177 175.001 174.900 -0.127 0.000 0.990 369 G CA 0.289 45.339 45.100 -0.083 0.000 0.627 369 G HN 1.703 nan 8.290 nan 0.000 0.522 370 L N 1.536 122.669 121.223 -0.150 0.000 2.456 370 L HA 0.693 5.033 4.340 -0.000 0.000 0.277 370 L C 0.308 177.018 176.870 -0.266 0.000 1.124 370 L CA 0.345 55.032 54.840 -0.255 0.000 0.880 370 L CB 0.343 42.258 42.059 -0.240 0.000 1.192 370 L HN 1.205 nan 8.230 nan 0.000 0.463 371 A N 5.565 128.179 122.820 -0.344 0.000 2.466 371 A HA 0.551 4.871 4.320 -0.000 0.000 0.284 371 A C -1.020 176.402 177.584 -0.271 0.000 1.049 371 A CA -0.502 51.400 52.037 -0.224 0.000 0.760 371 A CB 0.158 19.092 19.000 -0.111 0.000 1.274 371 A HN 0.519 nan 8.150 nan 0.000 0.412 372 F N 1.121 121.042 119.950 -0.047 0.000 2.429 372 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 372 F C 1.507 177.274 175.800 -0.055 0.000 1.109 372 F CA 0.588 58.554 58.000 -0.057 0.000 1.232 372 F CB 1.556 40.521 39.000 -0.058 0.000 1.157 372 F HN 0.522 nan 8.300 nan 0.000 0.564 373 T N -0.220 114.411 114.554 0.129 0.000 3.134 373 T HA 0.174 4.524 4.350 -0.000 0.000 0.260 373 T C -0.196 174.517 174.700 0.021 0.000 1.027 373 T CA -0.035 62.093 62.100 0.046 0.000 0.913 373 T CB -0.344 68.528 68.868 0.007 0.000 1.046 373 T HN 0.572 nan 8.240 nan 0.000 0.553 374 S N 0.783 116.501 115.700 0.031 0.000 2.588 374 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 374 S C -3.457 171.054 174.600 -0.148 0.000 1.157 374 S CA -1.460 56.690 58.200 -0.083 0.000 0.824 374 S CB 1.847 64.972 63.200 -0.125 0.000 1.126 374 S HN -0.065 nan 8.310 nan 0.000 0.464 375 P HA 0.202 nan 4.420 nan 0.000 0.281 375 P C 1.452 178.525 177.300 -0.379 0.000 1.249 375 P CA -0.619 62.302 63.100 -0.298 0.000 0.810 375 P CB 0.384 31.866 31.700 -0.363 0.000 1.008 376 W N 3.588 124.777 121.300 -0.184 0.000 2.279 376 W HA -0.251 4.409 4.660 -0.000 0.000 0.298 376 W C 0.802 177.373 176.519 0.088 0.000 1.228 376 W CA 1.206 58.508 57.345 -0.070 0.000 1.230 376 W CB -2.005 27.473 29.460 0.029 0.000 1.138 376 W HN 0.312 nan 8.180 nan 0.000 0.532 377 F N 0.559 119.952 119.950 -0.928 0.000 2.692 377 F HA 0.460 4.987 4.527 -0.000 0.000 0.303 377 F C 1.442 177.057 175.800 -0.307 0.000 1.114 377 F CA -0.480 56.977 58.000 -0.905 0.000 1.361 377 F CB -0.684 37.479 39.000 -1.396 0.000 1.063 377 F HN -0.284 nan 8.300 nan 0.000 0.550 378 R N -0.001 120.210 120.500 -0.483 0.000 2.767 378 R HA 0.122 4.462 4.340 -0.000 0.000 0.377 378 R C 0.827 177.102 176.300 -0.041 0.000 1.151 378 R CA -0.449 55.497 56.100 -0.257 0.000 1.046 378 R CB -0.588 29.473 30.300 -0.398 0.000 1.404 378 R HN 0.326 nan 8.270 nan 0.000 0.580 379 F N 1.525 121.436 119.950 -0.064 0.000 2.068 379 F HA -0.503 4.024 4.527 -0.000 0.000 0.289 379 F C 2.533 178.365 175.800 0.053 0.000 1.089 379 F CA 2.478 60.500 58.000 0.037 0.000 1.263 379 F CB -0.453 38.616 39.000 0.115 0.000 0.955 379 F HN 0.167 nan 8.300 nan 0.000 0.501 380 S N -0.637 115.207 115.700 0.239 0.000 2.390 380 S HA -0.367 4.103 4.470 -0.000 0.000 0.234 380 S C 1.943 176.534 174.600 -0.016 0.000 1.063 380 S CA 2.227 60.496 58.200 0.116 0.000 1.108 380 S CB -0.550 62.701 63.200 0.086 0.000 0.975 380 S HN 0.679 nan 8.310 nan 0.000 0.442 381 E N 0.110 120.287 120.200 -0.040 0.000 2.028 381 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 381 E C 2.617 179.181 176.600 -0.060 0.000 0.984 381 E CA 0.922 57.292 56.400 -0.050 0.000 0.800 381 E CB -0.169 29.502 29.700 -0.048 0.000 0.758 381 E HN 0.435 nan 8.360 nan 0.000 0.448 382 R N 0.455 120.899 120.500 -0.094 0.000 2.117 382 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 382 R C 2.320 178.553 176.300 -0.111 0.000 1.143 382 R CA 1.073 57.165 56.100 -0.012 0.000 0.968 382 R CB -0.355 29.845 30.300 -0.167 0.000 0.863 382 R HN 0.137 nan 8.270 nan 0.000 0.444 383 A N 1.286 123.904 122.820 -0.336 0.000 1.858 383 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 383 A C 2.153 179.672 177.584 -0.108 0.000 1.190 383 A CA 1.391 53.261 52.037 -0.278 0.000 0.617 383 A CB -0.586 18.265 19.000 -0.250 0.000 0.827 383 A HN 0.246 nan 8.150 nan 0.000 0.443 384 R N -0.724 119.729 120.500 -0.080 0.000 2.112 384 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 384 R C 2.171 178.436 176.300 -0.057 0.000 1.137 384 R CA 2.437 58.507 56.100 -0.050 0.000 0.944 384 R CB -0.856 29.422 30.300 -0.037 0.000 0.857 384 R HN 0.540 nan 8.270 nan 0.000 0.435 385 T N 1.778 116.295 114.554 -0.062 0.000 2.746 385 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 385 T C 1.903 176.524 174.700 -0.131 0.000 1.039 385 T CA 1.360 63.396 62.100 -0.107 0.000 1.142 385 T CB -0.115 68.666 68.868 -0.143 0.000 0.866 385 T HN 0.160 nan 8.240 nan 0.000 0.444 386 I N 1.271 121.790 120.570 -0.085 0.000 2.179 386 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 386 I C 2.362 178.435 176.117 -0.073 0.000 1.088 386 I CA 1.370 62.624 61.300 -0.077 0.000 1.357 386 I CB -1.294 36.688 38.000 -0.030 0.000 1.051 386 I HN 0.274 nan 8.210 nan 0.000 0.409 387 L N 0.665 121.854 121.223 -0.058 0.000 2.353 387 L HA -0.119 4.221 4.340 -0.000 0.000 0.220 387 L C 2.381 179.223 176.870 -0.046 0.000 1.133 387 L CA 0.830 55.644 54.840 -0.044 0.000 0.798 387 L CB -0.532 41.508 42.059 -0.031 0.000 0.922 387 L HN 0.194 nan 8.230 nan 0.000 0.445 388 A N -0.441 122.343 122.820 -0.061 0.000 2.251 388 A HA 0.175 4.495 4.320 -0.000 0.000 0.209 388 A C 1.019 178.565 177.584 -0.063 0.000 1.187 388 A CA -0.193 51.809 52.037 -0.058 0.000 0.823 388 A CB -0.267 18.695 19.000 -0.062 0.000 0.846 388 A HN 0.248 nan 8.150 nan 0.000 0.486 389 L N 1.107 122.287 121.223 -0.072 0.000 2.565 389 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 389 L C 1.222 178.064 176.870 -0.046 0.000 1.137 389 L CA -0.592 54.207 54.840 -0.069 0.000 0.915 389 L CB 0.461 42.474 42.059 -0.077 0.000 1.232 389 L HN 0.379 nan 8.230 nan 0.000 0.473 390 Q N 2.196 121.972 119.800 -0.041 0.000 2.170 390 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 390 Q C 1.524 177.510 176.000 -0.023 0.000 0.976 390 Q CA 1.365 57.151 55.803 -0.028 0.000 0.858 390 Q CB -0.088 28.634 28.738 -0.026 0.000 0.907 390 Q HN 0.730 nan 8.270 nan 0.000 0.433 391 N N 0.554 119.237 118.700 -0.028 0.000 2.025 391 N HA -0.116 4.624 4.740 -0.000 0.000 0.194 391 N C 0.779 176.281 175.510 -0.014 0.000 1.044 391 N CA 1.109 54.147 53.050 -0.021 0.000 0.851 391 N CB -0.754 37.718 38.487 -0.026 0.000 1.036 391 N HN 0.065 nan 8.380 nan 0.000 0.422 392 V N 0.582 120.487 119.914 -0.015 0.000 2.686 392 V HA 0.110 4.230 4.120 -0.000 0.000 0.295 392 V C 0.333 176.426 176.094 -0.002 0.000 1.055 392 V CA -1.147 61.151 62.300 -0.005 0.000 1.050 392 V CB 0.579 32.399 31.823 -0.004 0.000 0.984 392 V HN 0.182 nan 8.190 nan 0.000 0.482 393 D N 2.152 122.557 120.400 0.008 0.000 2.525 393 D HA -0.028 4.612 4.640 -0.000 0.000 0.235 393 D C 0.790 177.095 176.300 0.008 0.000 1.137 393 D CA -0.100 53.907 54.000 0.011 0.000 0.868 393 D CB 0.884 41.696 40.800 0.021 0.000 1.180 393 D HN 0.548 nan 8.370 nan 0.000 0.465 394 L N 4.509 125.735 121.223 0.005 0.000 1.997 394 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 394 L C 1.529 178.403 176.870 0.006 0.000 1.074 394 L CA 1.993 56.835 54.840 0.003 0.000 0.763 394 L CB -0.955 41.107 42.059 0.005 0.000 0.890 394 L HN 0.632 nan 8.230 nan 0.000 0.434 395 N N -0.710 118.000 118.700 0.017 0.000 2.348 395 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 395 N C 1.860 177.385 175.510 0.024 0.000 1.019 395 N CA 1.415 54.480 53.050 0.025 0.000 0.880 395 N CB -0.159 38.350 38.487 0.037 0.000 0.965 395 N HN 0.477 nan 8.380 nan 0.000 0.437 396 I N 0.829 121.413 120.570 0.024 0.000 2.480 396 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 396 I C 2.138 178.219 176.117 -0.060 0.000 1.124 396 I CA 0.579 61.895 61.300 0.027 0.000 1.444 396 I CB -0.017 38.027 38.000 0.073 0.000 1.098 396 I HN 0.076 nan 8.210 nan 0.000 0.428 397 R N 1.171 121.644 120.500 -0.046 0.000 2.070 397 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 397 R C 2.234 178.485 176.300 -0.081 0.000 1.137 397 R CA 1.272 57.330 56.100 -0.071 0.000 0.945 397 R CB -0.394 29.881 30.300 -0.043 0.000 0.845 397 R HN 0.265 nan 8.270 nan 0.000 0.430 398 K N 0.524 120.899 120.400 -0.042 0.000 2.059 398 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 398 K C 2.098 178.661 176.600 -0.061 0.000 1.050 398 K CA 1.480 57.755 56.287 -0.020 0.000 0.927 398 K CB -0.318 32.187 32.500 0.008 0.000 0.714 398 K HN 0.010 nan 8.250 nan 0.000 0.447 399 L N 1.150 122.302 121.223 -0.118 0.000 1.976 399 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 399 L C 2.199 178.812 176.870 -0.428 0.000 1.071 399 L CA 1.495 56.192 54.840 -0.237 0.000 0.746 399 L CB -0.401 41.554 42.059 -0.173 0.000 0.890 399 L HN 0.184 nan 8.230 nan 0.000 0.432 400 I N -1.430 118.805 120.570 -0.558 0.000 2.113 400 I HA -0.418 3.752 4.170 -0.000 0.000 0.242 400 I C 2.375 178.396 176.117 -0.161 0.000 1.057 400 I CA 1.650 62.628 61.300 -0.536 0.000 1.314 400 I CB -0.574 37.191 38.000 -0.391 0.000 1.022 400 I HN 0.080 nan 8.210 nan 0.000 0.408 401 V N 0.764 120.651 119.914 -0.044 0.000 2.231 401 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 401 V C 2.560 178.844 176.094 0.317 0.000 1.054 401 V CA 2.210 64.607 62.300 0.161 0.000 1.015 401 V CB -0.880 31.034 31.823 0.152 0.000 0.638 401 V HN 0.392 nan 8.190 nan 0.000 0.444 402 R N -0.911 119.673 120.500 0.141 0.000 2.096 402 R HA -0.253 4.087 4.340 -0.000 0.000 0.240 402 R C 2.313 178.706 176.300 0.155 0.000 1.139 402 R CA 2.290 58.470 56.100 0.134 0.000 0.952 402 R CB -0.678 29.635 30.300 0.023 0.000 0.854 402 R HN 0.687 nan 8.270 nan 0.000 0.436 403 H N 0.311 119.231 119.070 -0.251 0.000 2.290 403 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 403 H C 2.084 177.515 175.328 0.172 0.000 1.087 403 H CA 1.654 57.602 56.048 -0.167 0.000 1.291 403 H CB -0.014 29.538 29.762 -0.349 0.000 1.369 403 H HN 0.025 nan 8.280 nan 0.000 0.492 404 L N -0.160 121.292 121.223 0.383 0.000 2.043 404 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 404 L C 2.106 179.246 176.870 0.450 0.000 1.075 404 L CA 1.992 57.084 54.840 0.420 0.000 0.752 404 L CB -1.107 41.218 42.059 0.443 0.000 0.891 404 L HN 0.572 nan 8.230 nan 0.000 0.432 405 W N -0.007 121.457 121.300 0.275 0.000 2.333 405 W HA -0.254 4.406 4.660 -0.000 0.000 0.316 405 W C 2.455 178.954 176.519 -0.034 0.000 1.215 405 W CA 2.492 59.743 57.345 -0.157 0.000 1.278 405 W CB -0.383 28.992 29.460 -0.142 0.000 1.154 405 W HN -0.077 nan 8.180 nan 0.000 0.486 406 V N 0.931 121.137 119.914 0.486 0.000 2.332 406 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 406 V C 2.188 178.359 176.094 0.127 0.000 1.055 406 V CA 1.833 64.351 62.300 0.365 0.000 1.038 406 V CB -1.046 31.016 31.823 0.398 0.000 0.651 406 V HN 0.182 nan 8.190 nan 0.000 0.450 407 I N 0.206 120.841 120.570 0.109 0.000 2.179 407 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 407 I C 2.588 178.693 176.117 -0.020 0.000 1.088 407 I CA 2.001 63.300 61.300 -0.002 0.000 1.357 407 I CB -1.771 36.223 38.000 -0.010 0.000 1.051 407 I HN 0.334 nan 8.210 nan 0.000 0.409 408 T N 1.276 115.815 114.554 -0.025 0.000 2.665 408 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 408 T C 2.120 176.727 174.700 -0.156 0.000 1.035 408 T CA 2.244 64.332 62.100 -0.021 0.000 1.151 408 T CB -0.387 68.433 68.868 -0.080 0.000 0.862 408 T HN 0.573 nan 8.240 nan 0.000 0.438 409 S N 1.851 117.279 115.700 -0.453 0.000 2.353 409 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 409 S C 2.026 176.553 174.600 -0.121 0.000 1.035 409 S CA 0.913 58.823 58.200 -0.483 0.000 1.025 409 S CB -0.864 61.891 63.200 -0.743 0.000 0.902 409 S HN 0.184 nan 8.310 nan 0.000 0.440 410 L N 1.673 122.903 121.223 0.011 0.000 2.051 410 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 410 L C 2.508 179.497 176.870 0.198 0.000 1.076 410 L CA 1.296 56.261 54.840 0.208 0.000 0.758 410 L CB -1.103 41.048 42.059 0.153 0.000 0.890 410 L HN 0.376 nan 8.230 nan 0.000 0.433 411 I N -0.520 120.123 120.570 0.122 0.000 2.076 411 I HA -0.311 3.859 4.170 -0.000 0.000 0.237 411 I C 2.639 178.671 176.117 -0.141 0.000 1.059 411 I CA 1.642 62.983 61.300 0.067 0.000 1.317 411 I CB -1.724 36.290 38.000 0.022 0.000 1.037 411 I HN 0.248 nan 8.210 nan 0.000 0.398 412 A N 0.414 123.208 122.820 -0.043 0.000 2.054 412 A HA -0.181 4.139 4.320 -0.000 0.000 0.223 412 A C 2.487 180.059 177.584 -0.021 0.000 1.169 412 A CA 2.285 54.327 52.037 0.008 0.000 0.655 412 A CB -0.899 18.148 19.000 0.077 0.000 0.812 412 A HN 0.331 nan 8.150 nan 0.000 0.462 413 V N -2.103 117.787 119.914 -0.039 0.000 2.326 413 V HA -0.076 4.044 4.120 -0.000 0.000 0.238 413 V C 2.135 178.096 176.094 -0.221 0.000 1.038 413 V CA 1.608 63.844 62.300 -0.105 0.000 1.032 413 V CB -1.041 30.716 31.823 -0.111 0.000 0.675 413 V HN 0.510 nan 8.190 nan 0.000 0.467 414 F N 1.774 121.485 119.950 -0.399 0.000 2.234 414 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 414 F C 2.363 177.928 175.800 -0.391 0.000 1.087 414 F CA 1.395 59.044 58.000 -0.584 0.000 1.340 414 F CB -1.108 37.005 39.000 -1.479 0.000 1.031 414 F HN 0.217 nan 8.300 nan 0.000 0.500 415 G N -0.382 108.306 108.800 -0.187 0.000 2.511 415 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 415 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 415 G C 1.687 176.766 174.900 0.299 0.000 1.133 415 G CA 0.082 45.196 45.100 0.024 0.000 0.792 415 G HN 0.204 nan 8.290 nan 0.000 0.539 416 R N -0.592 119.938 120.500 0.050 0.000 2.208 416 R HA -0.223 4.117 4.340 -0.000 0.000 0.262 416 R C 1.335 177.506 176.300 -0.215 0.000 1.166 416 R CA 1.764 57.784 56.100 -0.133 0.000 0.987 416 R CB -0.511 29.493 30.300 -0.493 0.000 0.887 416 R HN 0.585 nan 8.270 nan 0.000 0.459 417 Y N -1.662 118.767 120.300 0.214 0.000 2.493 417 Y HA 0.079 4.629 4.550 -0.000 0.000 0.275 417 Y C 0.127 176.163 175.900 0.225 0.000 1.183 417 Y CA -0.964 57.241 58.100 0.175 0.000 1.258 417 Y CB -0.070 38.460 38.460 0.116 0.000 1.108 417 Y HN 0.005 nan 8.280 nan 0.000 0.521 418 Y N 2.780 123.214 120.300 0.224 0.000 2.729 418 Y HA 0.156 4.706 4.550 -0.000 0.000 0.331 418 Y C 0.332 176.295 175.900 0.105 0.000 1.208 418 Y CA -0.476 57.733 58.100 0.182 0.000 1.521 418 Y CB 0.212 38.794 38.460 0.204 0.000 1.233 418 Y HN 0.207 nan 8.280 nan 0.000 0.539 419 R N 7.581 127.923 120.500 -0.263 0.000 3.190 419 R HA 0.293 4.633 4.340 -0.000 0.000 0.244 419 R C -2.728 173.399 176.300 -0.287 0.000 1.788 419 R CA -1.067 54.861 56.100 -0.286 0.000 1.160 419 R CB 0.672 30.924 30.300 -0.079 0.000 1.494 419 R HN 0.386 nan 8.270 nan 0.000 0.499 420 P HA -0.112 nan 4.420 nan 0.000 0.215 420 P C -0.432 176.803 177.300 -0.108 0.000 1.157 420 P CA 0.842 63.801 63.100 -0.236 0.000 0.859 420 P CB -0.099 31.445 31.700 -0.260 0.000 0.786 421 N N 0.000 118.635 118.700 -0.108 0.000 1.763 421 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 421 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 421 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 421 N HN 0.000 nan 8.380 nan 0.000 0.667