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 1tuy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVINAGS SSLKYQLIDM TNESALAVGL CERIGIDNSI ITQKKFDGKK DATA SEQUENCE LEKLTDLPTH KDALEEVVKA LTDDEFGVIK DMGEINAVGH RVVHGGEKFT DATA SEQUENCE TSALYDEGVE KAIKDCFELA PLHNPPNMMG ISACAEIMPG TPMVIVFDTA DATA SEQUENCE FHQTMPPYAY MYALPYDLYE KHGVRKYGFH GTSHKYVAER AALMLGKPAE DATA SEQUENCE ETKIITCHLG NGSSITAVEG GKSVETSMGF TPLEGLAMGT RCGSIDPAIV DATA SEQUENCE PFLMEKEGLT TREIDTLMNK KSGVLGVSGL SNDFRDLDEA ASKGNRKAEL DATA SEQUENCE ALEIFAYKVK KFIGEYSAVL NGADAVVFTA GIGENSASIR KRILTGLDGI DATA SEQUENCE GIKIDDEKNK IRGQEIDIST PDAKVRVFVI PTNEELAIAR ETKEIVET 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 2.016 122.414 120.400 -0.003 0.000 2.541 2 K HA 0.676 4.995 4.320 -0.002 0.000 0.250 2 K C -1.660 174.940 176.600 -0.000 0.000 0.950 2 K CA -0.670 55.617 56.287 -0.002 0.000 0.805 2 K CB 2.737 35.236 32.500 -0.001 0.000 1.166 2 K HN 0.397 nan 8.250 nan 0.000 0.430 3 V N 3.530 123.444 119.914 -0.000 0.000 2.547 3 V HA 0.423 4.542 4.120 -0.002 0.000 0.299 3 V C -0.784 175.311 176.094 0.002 0.000 1.040 3 V CA -1.007 61.291 62.300 -0.003 0.000 0.913 3 V CB 1.652 33.469 31.823 -0.009 0.000 0.992 3 V HN 0.552 nan 8.190 nan 0.000 0.449 4 L N 5.792 127.013 121.223 -0.003 0.000 2.294 4 L HA 0.593 4.932 4.340 -0.002 0.000 0.283 4 L C -0.473 176.388 176.870 -0.015 0.000 1.015 4 L CA 0.038 54.882 54.840 0.007 0.000 0.831 4 L CB 1.478 43.534 42.059 -0.005 0.000 1.217 4 L HN 0.450 nan 8.230 nan 0.000 0.420 5 V N 6.521 126.427 119.914 -0.013 0.000 2.385 5 V HA 0.364 4.483 4.120 -0.002 0.000 0.269 5 V C 0.489 176.536 176.094 -0.078 0.000 1.043 5 V CA -0.468 61.794 62.300 -0.063 0.000 0.906 5 V CB 0.694 32.474 31.823 -0.070 0.000 0.995 5 V HN 0.521 nan 8.190 nan 0.000 0.467 6 I N 4.064 124.524 120.570 -0.183 0.000 2.664 6 I HA 0.469 4.638 4.170 -0.002 0.000 0.308 6 I C 0.295 176.114 176.117 -0.496 0.000 0.984 6 I CA -0.374 60.766 61.300 -0.267 0.000 1.213 6 I CB 1.513 39.337 38.000 -0.293 0.000 1.379 6 I HN 0.582 nan 8.210 nan 0.000 0.501 7 N N 2.994 121.486 118.700 -0.346 0.000 2.732 7 N HA 0.351 5.090 4.740 -0.002 0.000 0.247 7 N C -0.765 174.712 175.510 -0.056 0.000 1.305 7 N CA -0.217 52.676 53.050 -0.261 0.000 0.762 7 N CB 1.525 39.938 38.487 -0.123 0.000 1.361 7 N HN 0.744 nan 8.380 nan 0.000 0.545 8 A N 0.955 123.819 122.820 0.073 0.000 2.492 8 A HA 0.618 4.937 4.320 -0.002 0.000 0.236 8 A C 0.798 178.449 177.584 0.112 0.000 1.078 8 A CA 0.611 52.737 52.037 0.149 0.000 0.773 8 A CB 0.131 19.220 19.000 0.147 0.000 1.023 8 A HN 0.575 nan 8.150 nan 0.000 0.504 9 G N -1.173 107.719 108.800 0.153 0.000 2.708 9 G HA2 0.464 4.423 3.960 -0.002 0.000 0.289 9 G HA3 0.464 4.423 3.960 -0.002 0.000 0.289 9 G C 0.636 175.647 174.900 0.185 0.000 1.416 9 G CA 0.358 45.537 45.100 0.131 0.000 0.829 9 G HN 0.731 nan 8.290 nan 0.000 0.480 10 S N -0.126 115.642 115.700 0.113 0.000 2.369 10 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 10 S C 1.807 176.516 174.600 0.181 0.000 1.043 10 S CA 2.087 60.352 58.200 0.107 0.000 1.074 10 S CB -0.263 62.971 63.200 0.057 0.000 0.962 10 S HN 1.482 nan 8.310 nan 0.000 0.433 11 S N -0.199 115.579 115.700 0.131 0.000 2.941 11 S HA 0.516 4.984 4.470 -0.002 0.000 0.248 11 S C -0.234 174.352 174.600 -0.024 0.000 0.962 11 S CA -0.396 57.833 58.200 0.048 0.000 1.092 11 S CB 0.357 63.567 63.200 0.016 0.000 1.113 11 S HN 0.424 nan 8.310 nan 0.000 0.512 12 S N 0.837 116.564 115.700 0.046 0.000 2.720 12 S HA 0.860 5.329 4.470 -0.002 0.000 0.287 12 S C -1.161 173.487 174.600 0.079 0.000 1.168 12 S CA -0.965 57.245 58.200 0.016 0.000 0.832 12 S CB 1.888 65.105 63.200 0.029 0.000 1.166 12 S HN 0.681 nan 8.310 nan 0.000 0.493 13 L N 0.829 122.094 121.223 0.070 0.000 2.727 13 L HA 0.459 4.797 4.340 -0.002 0.000 0.255 13 L C -1.102 175.849 176.870 0.134 0.000 0.983 13 L CA -0.249 54.662 54.840 0.119 0.000 0.945 13 L CB 1.263 43.394 42.059 0.119 0.000 1.242 13 L HN 0.893 nan 8.230 nan 0.000 0.449 14 K N 3.649 124.097 120.400 0.080 0.000 2.144 14 K HA 0.580 4.899 4.320 -0.002 0.000 0.270 14 K C -1.559 175.105 176.600 0.107 0.000 1.005 14 K CA -0.253 56.054 56.287 0.033 0.000 0.932 14 K CB 1.113 33.592 32.500 -0.036 0.000 1.021 14 K HN 0.510 nan 8.250 nan 0.000 0.462 15 Y N -0.934 119.332 120.300 -0.058 0.000 2.624 15 Y HA 0.402 4.950 4.550 -0.002 0.000 0.334 15 Y C -1.614 174.257 175.900 -0.048 0.000 1.155 15 Y CA -1.088 56.973 58.100 -0.064 0.000 1.046 15 Y CB 1.419 39.849 38.460 -0.051 0.000 1.316 15 Y HN 0.531 nan 8.280 nan 0.000 0.457 16 Q N 1.868 121.748 119.800 0.133 0.000 2.309 16 Q HA 0.538 4.877 4.340 -0.002 0.000 0.273 16 Q C -2.291 173.778 176.000 0.115 0.000 1.040 16 Q CA -1.081 54.755 55.803 0.055 0.000 0.834 16 Q CB 3.251 31.975 28.738 -0.023 0.000 1.345 16 Q HN 0.805 nan 8.270 nan 0.000 0.414 17 L N 4.518 125.810 121.223 0.116 0.000 2.295 17 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 17 L C -1.504 175.397 176.870 0.051 0.000 1.018 17 L CA -0.041 54.850 54.840 0.085 0.000 0.841 17 L CB 0.944 43.063 42.059 0.101 0.000 1.218 17 L HN 0.543 nan 8.230 nan 0.000 0.424 18 I N 4.065 124.651 120.570 0.027 0.000 2.354 18 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 18 I C -0.373 175.746 176.117 0.004 0.000 0.989 18 I CA -0.715 60.594 61.300 0.016 0.000 1.188 18 I CB 1.651 39.655 38.000 0.007 0.000 1.342 18 I HN 0.506 nan 8.210 nan 0.000 0.457 19 D N 7.434 127.831 120.400 -0.006 0.000 2.325 19 D HA 0.123 4.762 4.640 -0.002 0.000 0.251 19 D C 0.629 176.921 176.300 -0.013 0.000 1.196 19 D CA -0.292 53.698 54.000 -0.016 0.000 0.866 19 D CB 1.186 41.964 40.800 -0.038 0.000 1.101 19 D HN 0.337 nan 8.370 nan 0.000 0.476 20 M N 2.947 122.542 119.600 -0.008 0.000 2.659 20 M HA -0.022 4.457 4.480 -0.002 0.000 0.243 20 M C 1.512 177.809 176.300 -0.006 0.000 1.111 20 M CA 0.361 55.659 55.300 -0.003 0.000 1.070 20 M CB -0.892 31.708 32.600 0.001 0.000 1.525 20 M HN 0.265 nan 8.290 nan 0.000 0.517 21 T N 1.395 115.941 114.554 -0.014 0.000 3.014 21 T HA 0.011 4.360 4.350 -0.002 0.000 0.263 21 T C 1.309 175.997 174.700 -0.020 0.000 1.078 21 T CA 1.216 63.306 62.100 -0.017 0.000 1.135 21 T CB -0.086 68.768 68.868 -0.023 0.000 0.895 21 T HN 0.697 nan 8.240 nan 0.000 0.480 22 N N -0.233 118.451 118.700 -0.025 0.000 2.082 22 N HA 0.126 4.865 4.740 -0.002 0.000 0.228 22 N C -0.535 174.966 175.510 -0.015 0.000 1.341 22 N CA -0.159 52.874 53.050 -0.028 0.000 0.873 22 N CB 0.583 39.037 38.487 -0.054 0.000 1.137 22 N HN 0.105 nan 8.380 nan 0.000 0.505 23 E N 0.948 121.144 120.200 -0.006 0.000 2.320 23 E HA -0.186 4.163 4.350 -0.002 0.000 0.234 23 E C -1.163 175.446 176.600 0.015 0.000 1.183 23 E CA 0.408 56.815 56.400 0.011 0.000 0.713 23 E CB -1.212 28.506 29.700 0.031 0.000 1.226 23 E HN 0.416 nan 8.360 nan 0.000 0.382 24 S N -0.212 115.482 115.700 -0.010 0.000 2.462 24 S HA 0.608 5.077 4.470 -0.002 0.000 0.294 24 S C -0.029 174.589 174.600 0.029 0.000 1.144 24 S CA -0.010 58.183 58.200 -0.012 0.000 1.088 24 S CB 1.292 64.399 63.200 -0.154 0.000 1.009 24 S HN 0.406 nan 8.310 nan 0.000 0.484 25 A N 6.192 129.087 122.820 0.125 0.000 2.539 25 A HA 0.371 4.689 4.320 -0.002 0.000 0.306 25 A C 1.167 178.872 177.584 0.201 0.000 1.392 25 A CA -0.399 51.717 52.037 0.131 0.000 1.060 25 A CB -0.519 18.551 19.000 0.116 0.000 1.134 25 A HN 0.997 nan 8.150 nan 0.000 0.542 26 L N 1.513 122.798 121.223 0.102 0.000 2.046 26 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 26 L C 1.347 178.308 176.870 0.151 0.000 1.077 26 L CA 1.480 56.380 54.840 0.100 0.000 0.747 26 L CB -0.337 41.745 42.059 0.040 0.000 0.896 26 L HN 0.744 nan 8.230 nan 0.000 0.432 27 A N -1.108 121.784 122.820 0.120 0.000 2.572 27 A HA 0.702 5.021 4.320 -0.002 0.000 0.295 27 A C -1.327 176.273 177.584 0.027 0.000 1.072 27 A CA -0.417 51.683 52.037 0.105 0.000 0.691 27 A CB 1.929 21.020 19.000 0.152 0.000 1.291 27 A HN -0.190 nan 8.150 nan 0.000 0.404 28 V N 0.459 120.328 119.914 -0.075 0.000 2.808 28 V HA 0.858 4.976 4.120 -0.002 0.000 0.308 28 V C 0.447 176.259 176.094 -0.469 0.000 1.099 28 V CA 0.242 62.385 62.300 -0.262 0.000 0.920 28 V CB 1.848 33.574 31.823 -0.163 0.000 1.014 28 V HN 1.670 nan 8.190 nan 0.000 0.425 29 G N 2.380 110.554 108.800 -1.043 0.000 2.727 29 G HA2 0.825 4.784 3.960 -0.002 0.000 0.289 29 G HA3 0.825 4.784 3.960 -0.002 0.000 0.289 29 G C -2.138 172.347 174.900 -0.691 0.000 1.418 29 G CA -0.775 43.733 45.100 -0.986 0.000 0.818 29 G HN 1.001 nan 8.290 nan 0.000 0.486 30 L N -0.536 120.561 121.223 -0.210 0.000 2.676 30 L HA 0.618 4.957 4.340 -0.002 0.000 0.262 30 L C -0.973 175.929 176.870 0.052 0.000 0.932 30 L CA -0.601 54.215 54.840 -0.041 0.000 0.932 30 L CB 1.017 43.029 42.059 -0.077 0.000 1.355 30 L HN 0.661 nan 8.230 nan 0.000 0.421 31 C N 3.055 122.408 119.300 0.088 0.000 2.370 31 C HA 0.833 5.291 4.460 -0.002 0.000 0.354 31 C C 0.233 175.219 174.990 -0.007 0.000 1.218 31 C CA -0.252 58.789 59.018 0.039 0.000 2.154 31 C CB 1.012 28.766 27.740 0.024 0.000 2.391 31 C HN 0.896 nan 8.230 nan 0.000 0.540 32 E N 0.339 120.522 120.200 -0.027 0.000 2.416 32 E HA 0.499 4.847 4.350 -0.002 0.000 0.273 32 E C -0.794 175.777 176.600 -0.049 0.000 0.935 32 E CA -0.790 55.589 56.400 -0.035 0.000 0.784 32 E CB 0.933 30.618 29.700 -0.024 0.000 1.301 32 E HN 0.513 nan 8.360 nan 0.000 0.454 33 R N 0.525 121.000 120.500 -0.042 0.000 3.333 33 R HA -0.169 4.170 4.340 -0.002 0.000 0.256 33 R C -0.398 175.864 176.300 -0.063 0.000 1.010 33 R CA 0.426 56.502 56.100 -0.040 0.000 0.680 33 R CB -2.401 27.880 30.300 -0.031 0.000 1.102 33 R HN 0.422 nan 8.270 nan 0.000 0.440 34 I N 0.291 120.798 120.570 -0.106 0.000 2.588 34 I HA 0.160 4.329 4.170 -0.002 0.000 0.283 34 I C 2.006 178.067 176.117 -0.093 0.000 1.119 34 I CA 1.527 62.724 61.300 -0.173 0.000 1.419 34 I CB 0.383 38.117 38.000 -0.444 0.000 1.394 34 I HN 0.597 nan 8.210 nan 0.000 0.562 35 G N 5.914 114.676 108.800 -0.063 0.000 2.435 35 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.245 35 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.245 35 G C 0.572 175.466 174.900 -0.010 0.000 1.073 35 G CA 0.025 45.117 45.100 -0.014 0.000 0.638 35 G HN 0.441 nan 8.290 nan 0.000 0.521 36 I N 2.253 122.812 120.570 -0.018 0.000 3.468 36 I HA 0.460 4.629 4.170 -0.002 0.000 0.299 36 I C 0.785 176.891 176.117 -0.017 0.000 1.141 36 I CA -0.311 60.982 61.300 -0.012 0.000 0.950 36 I CB 0.170 38.162 38.000 -0.012 0.000 1.522 36 I HN 0.472 nan 8.210 nan 0.000 0.699 37 D N -0.339 120.053 120.400 -0.014 0.000 2.437 37 D HA 0.247 4.886 4.640 -0.002 0.000 0.259 37 D C -0.081 176.209 176.300 -0.017 0.000 1.118 37 D CA -0.582 53.410 54.000 -0.015 0.000 1.017 37 D CB 0.346 41.140 40.800 -0.010 0.000 1.120 37 D HN 0.516 nan 8.370 nan 0.000 0.541 38 N N -1.197 117.493 118.700 -0.017 0.000 2.780 38 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 38 N C -1.133 174.364 175.510 -0.023 0.000 1.102 38 N CA 0.588 53.626 53.050 -0.019 0.000 0.697 38 N CB -1.232 37.245 38.487 -0.017 0.000 1.028 38 N HN 0.405 nan 8.380 nan 0.000 0.554 39 S N 0.344 116.029 115.700 -0.026 0.000 2.562 39 S HA 0.478 4.947 4.470 -0.002 0.000 0.281 39 S C 0.496 175.079 174.600 -0.030 0.000 1.333 39 S CA -0.092 58.089 58.200 -0.032 0.000 1.052 39 S CB 1.201 64.378 63.200 -0.038 0.000 0.884 39 S HN 0.382 nan 8.310 nan 0.000 0.506 40 I N 2.727 123.280 120.570 -0.030 0.000 2.827 40 I HA 0.601 4.770 4.170 -0.002 0.000 0.298 40 I C -1.742 174.364 176.117 -0.018 0.000 1.235 40 I CA -1.012 60.272 61.300 -0.026 0.000 1.021 40 I CB 1.601 39.584 38.000 -0.027 0.000 1.259 40 I HN 0.688 nan 8.210 nan 0.000 0.427 41 I N 5.867 126.430 120.570 -0.011 0.000 2.439 41 I HA 0.456 4.625 4.170 -0.002 0.000 0.285 41 I C -1.219 174.905 176.117 0.012 0.000 1.021 41 I CA 0.009 61.320 61.300 0.018 0.000 1.091 41 I CB 1.740 39.760 38.000 0.033 0.000 1.242 41 I HN 0.563 nan 8.210 nan 0.000 0.439 42 T N 6.613 121.174 114.554 0.012 0.000 2.797 42 T HA 0.382 4.731 4.350 -0.002 0.000 0.279 42 T C -0.699 173.994 174.700 -0.011 0.000 0.991 42 T CA -0.379 61.711 62.100 -0.018 0.000 0.979 42 T CB 1.569 70.412 68.868 -0.041 0.000 0.943 42 T HN 0.616 nan 8.240 nan 0.000 0.444 43 Q N 1.769 121.568 119.800 -0.003 0.000 2.394 43 Q HA 0.509 4.848 4.340 -0.002 0.000 0.273 43 Q C -1.482 174.529 176.000 0.018 0.000 1.089 43 Q CA -0.888 54.927 55.803 0.019 0.000 0.812 43 Q CB 1.623 30.441 28.738 0.134 0.000 1.353 43 Q HN 0.508 nan 8.270 nan 0.000 0.438 44 K N 2.630 123.035 120.400 0.009 0.000 2.579 44 K HA 0.311 4.630 4.320 -0.002 0.000 0.250 44 K C -1.125 175.515 176.600 0.066 0.000 0.952 44 K CA -0.544 55.764 56.287 0.035 0.000 0.857 44 K CB 2.089 34.574 32.500 -0.024 0.000 1.123 44 K HN 0.313 nan 8.250 nan 0.000 0.433 45 K N 2.568 123.044 120.400 0.127 0.000 2.270 45 K HA 0.094 4.413 4.320 -0.002 0.000 0.276 45 K C 0.712 177.390 176.600 0.130 0.000 1.023 45 K CA -0.239 56.130 56.287 0.136 0.000 0.955 45 K CB 0.407 32.985 32.500 0.130 0.000 0.975 45 K HN 0.450 nan 8.250 nan 0.000 0.471 46 F N 3.041 122.996 119.950 0.008 0.000 2.085 46 F HA -0.269 4.257 4.527 -0.002 0.000 0.299 46 F C 1.476 177.272 175.800 -0.007 0.000 1.096 46 F CA 2.264 60.263 58.000 -0.003 0.000 1.227 46 F CB -0.051 38.946 39.000 -0.006 0.000 0.983 46 F HN 0.709 nan 8.300 nan 0.000 0.482 47 D N 0.154 120.725 120.400 0.285 0.000 2.826 47 D HA 0.081 4.720 4.640 -0.002 0.000 0.247 47 D C 0.966 177.288 176.300 0.036 0.000 1.238 47 D CA 0.701 54.797 54.000 0.159 0.000 0.894 47 D CB -1.411 39.457 40.800 0.113 0.000 1.100 47 D HN 0.473 nan 8.370 nan 0.000 0.453 48 G N 1.188 109.980 108.800 -0.013 0.000 2.325 48 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.274 48 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.274 48 G C -0.327 174.593 174.900 0.032 0.000 0.921 48 G CA -0.035 45.057 45.100 -0.012 0.000 1.340 48 G HN 0.510 nan 8.290 nan 0.000 0.447 49 K N 0.606 121.059 120.400 0.088 0.000 2.762 49 K HA 0.204 4.523 4.320 -0.002 0.000 0.272 49 K C -0.056 176.788 176.600 0.408 0.000 1.093 49 K CA -0.793 55.628 56.287 0.223 0.000 1.048 49 K CB 1.667 34.139 32.500 -0.046 0.000 1.304 49 K HN 0.363 nan 8.250 nan 0.000 0.511 50 K N 2.657 123.230 120.400 0.288 0.000 2.144 50 K HA 0.455 4.774 4.320 -0.002 0.000 0.270 50 K C -1.024 175.515 176.600 -0.102 0.000 1.005 50 K CA -0.711 55.644 56.287 0.114 0.000 0.932 50 K CB 0.734 33.249 32.500 0.025 0.000 1.021 50 K HN 0.352 nan 8.250 nan 0.000 0.462 51 L N 2.406 123.509 121.223 -0.199 0.000 2.410 51 L HA 0.449 4.788 4.340 -0.002 0.000 0.270 51 L C -1.692 175.051 176.870 -0.212 0.000 0.983 51 L CA -0.011 54.566 54.840 -0.438 0.000 0.822 51 L CB 1.979 43.740 42.059 -0.497 0.000 1.285 51 L HN 0.743 nan 8.230 nan 0.000 0.409 52 E N 4.035 124.110 120.200 -0.207 0.000 2.248 52 E HA 0.551 4.900 4.350 -0.002 0.000 0.267 52 E C -1.511 175.025 176.600 -0.107 0.000 0.877 52 E CA -0.921 55.408 56.400 -0.119 0.000 0.759 52 E CB 2.689 32.332 29.700 -0.096 0.000 1.182 52 E HN 0.477 nan 8.360 nan 0.000 0.418 53 K N 3.091 123.449 120.400 -0.070 0.000 2.513 53 K HA 0.272 4.591 4.320 -0.002 0.000 0.251 53 K C -1.094 175.482 176.600 -0.040 0.000 0.939 53 K CA -0.650 55.603 56.287 -0.057 0.000 0.793 53 K CB 1.046 33.516 32.500 -0.050 0.000 1.241 53 K HN 0.349 nan 8.250 nan 0.000 0.431 54 L N 4.358 125.559 121.223 -0.037 0.000 2.719 54 L HA 0.232 4.571 4.340 -0.002 0.000 0.236 54 L C -0.505 176.349 176.870 -0.026 0.000 1.285 54 L CA 0.100 54.922 54.840 -0.030 0.000 1.222 54 L CB 0.015 42.057 42.059 -0.028 0.000 1.493 54 L HN 0.674 nan 8.230 nan 0.000 0.415 55 T N -0.140 114.399 114.554 -0.026 0.000 2.749 55 T HA 0.128 4.477 4.350 -0.002 0.000 0.287 55 T C 0.054 174.740 174.700 -0.025 0.000 0.970 55 T CA -0.486 61.600 62.100 -0.023 0.000 0.980 55 T CB 1.837 70.692 68.868 -0.022 0.000 0.924 55 T HN 0.347 nan 8.240 nan 0.000 0.456 56 D N 3.099 123.486 120.400 -0.022 0.000 2.493 56 D HA 0.053 4.691 4.640 -0.002 0.000 0.240 56 D C -0.570 175.713 176.300 -0.028 0.000 1.142 56 D CA 0.118 54.104 54.000 -0.024 0.000 0.872 56 D CB 0.385 41.174 40.800 -0.019 0.000 1.173 56 D HN 0.359 nan 8.370 nan 0.000 0.467 57 L N 5.618 126.818 121.223 -0.038 0.000 2.337 57 L HA 0.305 4.644 4.340 -0.002 0.000 0.269 57 L C -1.752 175.087 176.870 -0.051 0.000 1.018 57 L CA -1.644 53.166 54.840 -0.050 0.000 0.876 57 L CB 1.735 43.749 42.059 -0.075 0.000 1.236 57 L HN 0.414 nan 8.230 nan 0.000 0.436 58 P HA -0.064 nan 4.420 nan 0.000 0.214 58 P C 0.297 177.594 177.300 -0.005 0.000 1.162 58 P CA 1.035 64.127 63.100 -0.014 0.000 0.874 58 P CB 0.251 31.950 31.700 -0.002 0.000 0.784 59 T N -5.035 109.520 114.554 0.003 0.000 2.907 59 T HA 0.333 4.682 4.350 -0.002 0.000 0.292 59 T C 0.390 175.116 174.700 0.043 0.000 1.043 59 T CA -0.587 61.546 62.100 0.055 0.000 1.003 59 T CB 0.774 69.685 68.868 0.072 0.000 1.084 59 T HN -0.036 nan 8.240 nan 0.000 0.483 60 H N 0.285 119.361 119.070 0.009 0.000 2.489 60 H HA 0.010 4.564 4.556 -0.002 0.000 0.295 60 H C 2.171 177.499 175.328 0.000 0.000 1.082 60 H CA 1.680 57.733 56.048 0.008 0.000 1.295 60 H CB 0.121 29.894 29.762 0.018 0.000 1.380 60 H HN 0.669 nan 8.280 nan 0.000 0.548 61 K N 0.535 121.009 120.400 0.123 0.000 2.057 61 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 61 K C 1.090 177.707 176.600 0.027 0.000 1.050 61 K CA 1.682 58.006 56.287 0.062 0.000 0.935 61 K CB 0.166 32.697 32.500 0.050 0.000 0.715 61 K HN 0.260 nan 8.250 nan 0.000 0.439 62 D N 0.520 120.930 120.400 0.017 0.000 2.123 62 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 62 D C 1.882 178.169 176.300 -0.022 0.000 0.976 62 D CA 1.198 55.194 54.000 -0.006 0.000 0.831 62 D CB -0.131 40.663 40.800 -0.010 0.000 0.974 62 D HN 0.346 nan 8.370 nan 0.000 0.469 63 A N 1.229 124.030 122.820 -0.031 0.000 1.917 63 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 63 A C 2.164 179.716 177.584 -0.054 0.000 1.182 63 A CA 1.071 53.077 52.037 -0.051 0.000 0.633 63 A CB -0.712 18.236 19.000 -0.086 0.000 0.819 63 A HN 0.226 nan 8.150 nan 0.000 0.448 64 L N -0.380 120.822 121.223 -0.035 0.000 2.201 64 L HA -0.075 4.264 4.340 -0.002 0.000 0.212 64 L C 2.118 178.937 176.870 -0.086 0.000 1.105 64 L CA 2.410 57.208 54.840 -0.069 0.000 0.775 64 L CB -0.459 41.583 42.059 -0.027 0.000 0.913 64 L HN 0.481 nan 8.230 nan 0.000 0.440 65 E N -0.515 119.653 120.200 -0.054 0.000 2.152 65 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 65 E C 1.974 178.537 176.600 -0.062 0.000 0.983 65 E CA 1.032 57.402 56.400 -0.049 0.000 0.818 65 E CB -0.048 29.635 29.700 -0.028 0.000 0.758 65 E HN 0.412 nan 8.360 nan 0.000 0.467 66 E N -0.217 119.943 120.200 -0.066 0.000 2.107 66 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 66 E C 2.139 178.678 176.600 -0.102 0.000 0.982 66 E CA 0.805 57.169 56.400 -0.061 0.000 0.809 66 E CB -0.141 29.533 29.700 -0.042 0.000 0.756 66 E HN 0.189 nan 8.360 nan 0.000 0.459 67 V N 0.935 120.733 119.914 -0.193 0.000 2.392 67 V HA -0.218 3.901 4.120 -0.002 0.000 0.249 67 V C 2.482 178.395 176.094 -0.302 0.000 1.059 67 V CA 1.268 63.312 62.300 -0.427 0.000 1.051 67 V CB -0.457 30.939 31.823 -0.712 0.000 0.658 67 V HN 0.068 nan 8.190 nan 0.000 0.455 68 V N -0.646 119.157 119.914 -0.184 0.000 2.379 68 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 68 V C 2.395 178.454 176.094 -0.059 0.000 1.044 68 V CA 1.707 63.940 62.300 -0.111 0.000 1.036 68 V CB -0.621 31.156 31.823 -0.077 0.000 0.664 68 V HN 0.496 nan 8.190 nan 0.000 0.453 69 K N 0.262 120.633 120.400 -0.048 0.000 2.103 69 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 69 K C 2.234 178.837 176.600 0.006 0.000 1.048 69 K CA 1.511 57.788 56.287 -0.017 0.000 0.930 69 K CB -0.320 32.170 32.500 -0.016 0.000 0.716 69 K HN 0.492 nan 8.250 nan 0.000 0.444 70 A N 0.961 123.785 122.820 0.006 0.000 1.929 70 A HA -0.061 4.257 4.320 -0.002 0.000 0.216 70 A C 2.036 179.671 177.584 0.085 0.000 1.176 70 A CA 0.947 53.020 52.037 0.061 0.000 0.628 70 A CB -0.367 18.693 19.000 0.100 0.000 0.816 70 A HN 0.137 nan 8.150 nan 0.000 0.444 71 L N -0.036 121.215 121.223 0.047 0.000 2.109 71 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 71 L C 2.742 179.640 176.870 0.047 0.000 1.086 71 L CA 1.700 56.576 54.840 0.059 0.000 0.760 71 L CB -0.645 41.427 42.059 0.021 0.000 0.910 71 L HN 0.571 nan 8.230 nan 0.000 0.437 72 T N -4.014 110.557 114.554 0.028 0.000 3.055 72 T HA -0.069 4.280 4.350 -0.002 0.000 0.265 72 T C 0.826 175.549 174.700 0.037 0.000 1.111 72 T CA -0.216 61.898 62.100 0.024 0.000 1.118 72 T CB -0.349 68.526 68.868 0.010 0.000 0.909 72 T HN 0.133 nan 8.240 nan 0.000 0.501 73 D N 3.218 123.653 120.400 0.058 0.000 2.525 73 D HA -0.046 4.593 4.640 -0.002 0.000 0.235 73 D C 0.580 176.921 176.300 0.069 0.000 1.137 73 D CA 0.252 54.300 54.000 0.079 0.000 0.868 73 D CB 1.040 41.919 40.800 0.133 0.000 1.180 73 D HN 0.514 nan 8.370 nan 0.000 0.465 74 D N 1.717 122.149 120.400 0.053 0.000 2.347 74 D HA -0.081 4.558 4.640 -0.002 0.000 0.213 74 D C 1.137 177.439 176.300 0.004 0.000 0.985 74 D CA 0.436 54.451 54.000 0.025 0.000 0.879 74 D CB 0.280 41.089 40.800 0.015 0.000 0.919 74 D HN 0.303 nan 8.370 nan 0.000 0.526 75 E N -0.925 119.293 120.200 0.030 0.000 2.340 75 E HA 0.104 4.452 4.350 -0.002 0.000 0.198 75 E C 0.204 176.631 176.600 -0.288 0.000 0.961 75 E CA 0.299 56.650 56.400 -0.081 0.000 0.905 75 E CB 0.283 29.997 29.700 0.022 0.000 0.884 75 E HN 0.354 nan 8.360 nan 0.000 0.491 76 F N -0.659 119.304 119.950 0.022 0.000 2.772 76 F HA 0.333 4.859 4.527 -0.002 0.000 0.316 76 F C 0.887 176.709 175.800 0.038 0.000 1.114 76 F CA -0.259 57.758 58.000 0.028 0.000 1.191 76 F CB 1.294 40.309 39.000 0.026 0.000 1.065 76 F HN -0.113 nan 8.300 nan 0.000 0.534 77 G N -0.017 108.868 108.800 0.141 0.000 2.642 77 G HA2 0.500 4.459 3.960 -0.002 0.000 0.291 77 G HA3 0.500 4.459 3.960 -0.002 0.000 0.291 77 G C 0.208 175.147 174.900 0.066 0.000 1.345 77 G CA 0.094 45.258 45.100 0.108 0.000 1.043 77 G HN 0.134 nan 8.290 nan 0.000 0.528 78 V N -2.976 116.972 119.914 0.057 0.000 3.415 78 V HA 0.504 4.622 4.120 -0.002 0.000 0.315 78 V C -0.254 175.852 176.094 0.020 0.000 1.516 78 V CA -0.169 62.152 62.300 0.035 0.000 1.122 78 V CB -1.022 30.829 31.823 0.046 0.000 0.988 78 V HN 0.794 nan 8.190 nan 0.000 0.474 79 I N -3.366 117.217 120.570 0.021 0.000 2.775 79 I HA 0.755 4.924 4.170 -0.002 0.000 0.295 79 I C 0.390 176.513 176.117 0.010 0.000 1.287 79 I CA -0.727 60.580 61.300 0.011 0.000 1.029 79 I CB 1.972 39.978 38.000 0.010 0.000 1.282 79 I HN -0.067 nan 8.210 nan 0.000 0.426 80 K N 2.129 122.531 120.400 0.005 0.000 1.995 80 K HA 0.164 4.483 4.320 -0.002 0.000 0.207 80 K C 0.074 176.676 176.600 0.003 0.000 1.041 80 K CA 1.639 57.928 56.287 0.004 0.000 0.942 80 K CB 0.079 32.580 32.500 0.001 0.000 0.731 80 K HN 0.799 nan 8.250 nan 0.000 0.439 81 D N -0.120 120.280 120.400 0.001 0.000 2.277 81 D HA 0.036 4.675 4.640 -0.002 0.000 0.250 81 D C 0.662 176.961 176.300 -0.003 0.000 1.032 81 D CA -0.298 53.702 54.000 -0.001 0.000 0.947 81 D CB 1.237 42.036 40.800 -0.001 0.000 1.159 81 D HN 0.094 nan 8.370 nan 0.000 0.460 82 M N 0.678 120.274 119.600 -0.005 0.000 2.557 82 M HA 0.002 4.481 4.480 -0.002 0.000 0.259 82 M C 1.295 177.591 176.300 -0.007 0.000 1.086 82 M CA 0.905 56.199 55.300 -0.010 0.000 1.096 82 M CB -0.044 32.549 32.600 -0.012 0.000 1.424 82 M HN 0.477 nan 8.290 nan 0.000 0.488 83 G N -0.157 108.640 108.800 -0.004 0.000 2.848 83 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.208 83 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.208 83 G C 0.999 175.898 174.900 -0.002 0.000 1.152 83 G CA 0.078 45.177 45.100 -0.002 0.000 0.789 83 G HN 0.556 nan 8.290 nan 0.000 0.531 84 E N -0.558 119.640 120.200 -0.003 0.000 2.478 84 E HA 0.174 4.523 4.350 -0.002 0.000 0.194 84 E C 0.255 176.854 176.600 -0.002 0.000 1.045 84 E CA -0.200 56.199 56.400 -0.002 0.000 0.868 84 E CB 0.254 29.953 29.700 -0.002 0.000 0.885 84 E HN 0.379 nan 8.360 nan 0.000 0.505 85 I N 2.580 123.148 120.570 -0.004 0.000 2.291 85 I HA 0.080 4.249 4.170 -0.002 0.000 0.290 85 I C -0.540 175.576 176.117 -0.002 0.000 1.050 85 I CA -0.410 60.888 61.300 -0.004 0.000 1.245 85 I CB 0.717 38.711 38.000 -0.010 0.000 1.405 85 I HN 0.017 nan 8.210 nan 0.000 0.478 86 N N 5.763 124.463 118.700 -0.001 0.000 2.538 86 N HA 0.646 5.384 4.740 -0.002 0.000 0.291 86 N C -0.605 174.907 175.510 0.003 0.000 1.323 86 N CA -0.484 52.567 53.050 0.002 0.000 0.934 86 N CB 1.235 39.723 38.487 0.003 0.000 1.255 86 N HN 0.588 nan 8.380 nan 0.000 0.509 87 A N -0.866 121.955 122.820 0.001 0.000 2.544 87 A HA 0.466 4.785 4.320 -0.002 0.000 0.300 87 A C -1.969 175.610 177.584 -0.008 0.000 0.963 87 A CA -0.749 51.287 52.037 -0.001 0.000 0.771 87 A CB 0.293 19.291 19.000 -0.002 0.000 1.125 87 A HN 0.050 nan 8.150 nan 0.000 0.377 88 V N 1.231 121.138 119.914 -0.012 0.000 2.686 88 V HA 0.826 4.945 4.120 -0.002 0.000 0.306 88 V C 0.685 176.757 176.094 -0.037 0.000 1.065 88 V CA 0.125 62.410 62.300 -0.024 0.000 0.894 88 V CB 2.144 33.956 31.823 -0.020 0.000 1.004 88 V HN 1.804 nan 8.190 nan 0.000 0.424 89 G N 1.397 110.163 108.800 -0.057 0.000 2.432 89 G HA2 0.724 4.683 3.960 -0.002 0.000 0.331 89 G HA3 0.724 4.683 3.960 -0.002 0.000 0.331 89 G C -1.578 173.267 174.900 -0.091 0.000 1.170 89 G CA -0.461 44.595 45.100 -0.073 0.000 0.943 89 G HN 0.807 nan 8.290 nan 0.000 0.483 90 H N -0.450 118.518 119.070 -0.169 0.000 3.042 90 H HA 0.429 4.984 4.556 -0.002 0.000 0.345 90 H C -0.324 174.875 175.328 -0.215 0.000 1.052 90 H CA -0.771 55.169 56.048 -0.178 0.000 1.311 90 H CB 1.820 31.454 29.762 -0.214 0.000 1.810 90 H HN 0.546 nan 8.280 nan 0.000 0.505 91 R N 3.669 124.180 120.500 0.019 0.000 2.410 91 R HA 0.567 4.905 4.340 -0.002 0.000 0.288 91 R C -1.434 174.854 176.300 -0.020 0.000 1.051 91 R CA -0.517 55.556 56.100 -0.045 0.000 1.021 91 R CB 0.811 31.084 30.300 -0.044 0.000 1.032 91 R HN 0.313 nan 8.270 nan 0.000 0.481 92 V N 5.091 124.959 119.914 -0.077 0.000 2.686 92 V HA 0.230 4.349 4.120 -0.002 0.000 0.306 92 V C 0.369 176.503 176.094 0.067 0.000 1.065 92 V CA -0.641 61.650 62.300 -0.015 0.000 0.894 92 V CB 1.855 33.663 31.823 -0.025 0.000 1.004 92 V HN 0.731 nan 8.190 nan 0.000 0.424 93 V N 2.343 122.253 119.914 -0.007 0.000 3.064 93 V HA 0.195 4.313 4.120 -0.002 0.000 0.215 93 V C 0.594 176.682 176.094 -0.010 0.000 1.167 93 V CA 0.259 62.519 62.300 -0.066 0.000 1.286 93 V CB -0.209 31.386 31.823 -0.381 0.000 1.103 93 V HN 0.823 nan 8.190 nan 0.000 0.510 94 H N 0.453 119.541 119.070 0.030 0.000 2.707 94 H HA 0.422 4.977 4.556 -0.002 0.000 0.359 94 H C 1.249 176.558 175.328 -0.031 0.000 1.113 94 H CA 0.716 56.745 56.048 -0.032 0.000 1.422 94 H CB 0.340 30.012 29.762 -0.151 0.000 1.443 94 H HN 0.653 nan 8.280 nan 0.000 0.591 95 G N 1.337 110.184 108.800 0.078 0.000 2.195 95 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.246 95 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.246 95 G C 1.303 176.256 174.900 0.088 0.000 0.984 95 G CA 0.466 45.615 45.100 0.081 0.000 0.633 95 G HN 0.899 nan 8.290 nan 0.000 0.525 96 G N 0.042 108.870 108.800 0.045 0.000 2.662 96 G HA2 0.419 4.378 3.960 -0.002 0.000 0.212 96 G HA3 0.419 4.378 3.960 -0.002 0.000 0.212 96 G C 0.579 175.303 174.900 -0.294 0.000 1.141 96 G CA 0.840 45.823 45.100 -0.194 0.000 0.797 96 G HN 0.579 nan 8.290 nan 0.000 0.531 97 E N -0.391 119.655 120.200 -0.257 0.000 2.461 97 E HA 0.328 4.677 4.350 -0.002 0.000 0.263 97 E C 0.888 177.260 176.600 -0.380 0.000 1.143 97 E CA 0.362 56.466 56.400 -0.493 0.000 0.994 97 E CB 0.332 29.403 29.700 -1.049 0.000 0.973 97 E HN 0.056 nan 8.360 nan 0.000 0.457 98 K N -0.800 119.406 120.400 -0.323 0.000 3.547 98 K HA -0.178 4.141 4.320 -0.002 0.000 0.309 98 K C -1.036 175.375 176.600 -0.314 0.000 1.324 98 K CA 0.758 56.899 56.287 -0.244 0.000 0.988 98 K CB -1.339 30.992 32.500 -0.282 0.000 1.261 98 K HN 0.445 nan 8.250 nan 0.000 0.444 99 F N 0.603 120.357 119.950 -0.326 0.000 2.361 99 F HA 0.214 4.740 4.527 -0.002 0.000 0.364 99 F C 1.605 177.317 175.800 -0.147 0.000 1.117 99 F CA 0.051 57.853 58.000 -0.330 0.000 1.071 99 F CB 1.258 39.746 39.000 -0.852 0.000 1.188 99 F HN 0.114 nan 8.300 nan 0.000 0.464 100 T N -1.572 113.055 114.554 0.123 0.000 3.067 100 T HA 0.115 4.463 4.350 -0.002 0.000 0.261 100 T C 0.658 175.457 174.700 0.164 0.000 1.110 100 T CA 0.633 62.796 62.100 0.104 0.000 1.113 100 T CB -0.146 68.755 68.868 0.056 0.000 0.917 100 T HN 0.427 nan 8.240 nan 0.000 0.499 101 T N 1.216 115.921 114.554 0.253 0.000 2.883 101 T HA 0.508 4.857 4.350 -0.002 0.000 0.296 101 T C -0.850 174.048 174.700 0.330 0.000 1.117 101 T CA -0.795 61.452 62.100 0.244 0.000 1.006 101 T CB 1.978 70.955 68.868 0.182 0.000 1.191 101 T HN 0.081 nan 8.240 nan 0.000 0.508 102 S N 1.876 117.703 115.700 0.211 0.000 2.481 102 S HA 0.470 4.938 4.470 -0.002 0.000 0.282 102 S C 0.585 175.238 174.600 0.089 0.000 1.243 102 S CA -0.808 57.447 58.200 0.090 0.000 1.078 102 S CB 0.060 63.248 63.200 -0.019 0.000 0.916 102 S HN 0.893 nan 8.310 nan 0.000 0.495 103 A N 2.774 125.642 122.820 0.081 0.000 2.351 103 A HA 0.411 4.730 4.320 -0.002 0.000 0.257 103 A C 0.576 178.202 177.584 0.071 0.000 1.087 103 A CA -0.501 51.614 52.037 0.130 0.000 0.798 103 A CB 0.053 19.168 19.000 0.192 0.000 1.033 103 A HN 0.743 nan 8.150 nan 0.000 0.488 104 L N 2.232 123.518 121.223 0.104 0.000 2.715 104 L HA 0.176 4.515 4.340 -0.002 0.000 0.238 104 L C 0.080 177.036 176.870 0.144 0.000 1.212 104 L CA -0.160 54.735 54.840 0.092 0.000 1.017 104 L CB -2.055 40.047 42.059 0.071 0.000 1.269 104 L HN 0.658 nan 8.230 nan 0.000 0.452 105 Y N 1.221 121.525 120.300 0.007 0.000 2.789 105 Y HA -0.320 4.229 4.550 -0.002 0.000 0.158 105 Y C 0.050 175.966 175.900 0.027 0.000 1.691 105 Y CA 0.635 58.743 58.100 0.012 0.000 1.145 105 Y CB -0.780 37.666 38.460 -0.024 0.000 1.749 105 Y HN 0.712 nan 8.280 nan 0.000 0.306 106 D N 1.758 121.975 120.400 -0.304 0.000 2.689 106 D HA 0.352 4.990 4.640 -0.002 0.000 0.255 106 D C 0.725 176.782 176.300 -0.404 0.000 1.113 106 D CA -0.201 53.623 54.000 -0.293 0.000 1.115 106 D CB 0.206 40.945 40.800 -0.102 0.000 1.334 106 D HN 0.167 nan 8.370 nan 0.000 0.621 107 E N -0.610 119.449 120.200 -0.235 0.000 2.204 107 E HA -0.026 4.323 4.350 -0.002 0.000 0.195 107 E C 1.843 178.370 176.600 -0.121 0.000 0.990 107 E CA 1.649 57.939 56.400 -0.183 0.000 0.821 107 E CB -0.689 28.949 29.700 -0.102 0.000 0.750 107 E HN 0.597 nan 8.360 nan 0.000 0.477 108 G N -0.944 107.809 108.800 -0.078 0.000 2.985 108 G HA2 0.007 3.966 3.960 -0.002 0.000 0.209 108 G HA3 0.007 3.966 3.960 -0.002 0.000 0.209 108 G C 1.265 176.195 174.900 0.049 0.000 1.165 108 G CA 0.443 45.534 45.100 -0.014 0.000 0.776 108 G HN 0.217 nan 8.290 nan 0.000 0.541 109 V N 0.116 120.054 119.914 0.041 0.000 2.878 109 V HA -0.008 4.111 4.120 -0.002 0.000 0.250 109 V C 2.437 178.681 176.094 0.250 0.000 1.075 109 V CA 1.289 63.719 62.300 0.217 0.000 1.096 109 V CB 0.041 32.014 31.823 0.250 0.000 0.724 109 V HN 0.288 nan 8.190 nan 0.000 0.467 110 E N 1.332 121.619 120.200 0.146 0.000 2.031 110 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 110 E C 2.298 178.984 176.600 0.144 0.000 0.994 110 E CA 1.502 58.017 56.400 0.191 0.000 0.800 110 E CB -0.240 29.530 29.700 0.116 0.000 0.752 110 E HN 0.591 nan 8.360 nan 0.000 0.447 111 K N 0.906 121.356 120.400 0.083 0.000 2.032 111 K HA -0.108 4.211 4.320 -0.002 0.000 0.209 111 K C 2.278 178.932 176.600 0.091 0.000 1.048 111 K CA 1.535 57.853 56.287 0.052 0.000 0.927 111 K CB -0.755 31.756 32.500 0.018 0.000 0.712 111 K HN 0.135 nan 8.250 nan 0.000 0.441 112 A N 2.075 124.972 122.820 0.129 0.000 1.892 112 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 112 A C 2.382 180.113 177.584 0.246 0.000 1.188 112 A CA 1.809 53.931 52.037 0.142 0.000 0.631 112 A CB -0.720 18.416 19.000 0.226 0.000 0.822 112 A HN 0.341 nan 8.150 nan 0.000 0.447 113 I N -1.226 119.547 120.570 0.338 0.000 2.546 113 I HA -0.170 3.999 4.170 -0.002 0.000 0.255 113 I C 2.118 178.457 176.117 0.369 0.000 1.163 113 I CA 1.183 62.694 61.300 0.352 0.000 1.457 113 I CB -0.143 38.061 38.000 0.339 0.000 1.092 113 I HN 0.273 nan 8.210 nan 0.000 0.434 114 K N 0.288 120.848 120.400 0.266 0.000 2.418 114 K HA -0.056 4.263 4.320 -0.002 0.000 0.195 114 K C 1.170 177.863 176.600 0.155 0.000 1.035 114 K CA 0.698 57.080 56.287 0.159 0.000 1.003 114 K CB 0.079 32.525 32.500 -0.089 0.000 0.793 114 K HN 0.190 nan 8.250 nan 0.000 0.494 115 D N 0.240 120.730 120.400 0.149 0.000 2.120 115 D HA -0.119 4.520 4.640 -0.002 0.000 0.202 115 D C 1.068 177.450 176.300 0.136 0.000 0.972 115 D CA 0.811 54.868 54.000 0.095 0.000 0.837 115 D CB 0.010 40.828 40.800 0.030 0.000 0.989 115 D HN 0.117 nan 8.370 nan 0.000 0.469 116 C N 0.890 120.271 119.300 0.134 0.000 2.477 116 C HA 0.098 4.557 4.460 -0.002 0.000 0.321 116 C C 1.603 176.655 174.990 0.104 0.000 1.369 116 C CA -0.391 58.668 59.018 0.069 0.000 1.607 116 C CB -2.517 25.219 27.740 -0.006 0.000 1.632 116 C HN 0.114 nan 8.230 nan 0.000 0.597 117 F N 1.569 121.518 119.950 -0.001 0.000 2.012 117 F HA -0.001 4.525 4.527 -0.002 0.000 0.289 117 F C 2.285 178.074 175.800 -0.019 0.000 1.185 117 F CA 2.117 60.118 58.000 0.002 0.000 1.149 117 F CB -0.626 38.382 39.000 0.013 0.000 0.994 117 F HN 0.215 nan 8.300 nan 0.000 0.481 118 E N 0.296 120.641 120.200 0.241 0.000 2.160 118 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 118 E C 0.457 177.089 176.600 0.053 0.000 0.991 118 E CA 0.405 56.875 56.400 0.116 0.000 0.810 118 E CB -0.350 29.416 29.700 0.110 0.000 0.742 118 E HN 0.266 nan 8.360 nan 0.000 0.466 119 L N 1.358 122.616 121.223 0.059 0.000 2.615 119 L HA 0.062 4.401 4.340 -0.002 0.000 0.271 119 L C 0.169 177.007 176.870 -0.054 0.000 1.183 119 L CA -0.117 54.747 54.840 0.039 0.000 0.933 119 L CB -0.559 41.523 42.059 0.038 0.000 1.199 119 L HN 0.132 nan 8.230 nan 0.000 0.487 120 A N 4.856 127.659 122.820 -0.029 0.000 2.435 120 A HA -0.042 4.277 4.320 -0.002 0.000 0.686 120 A C -2.239 175.243 177.584 -0.171 0.000 0.138 120 A CA -0.877 51.042 52.037 -0.197 0.000 0.024 120 A CB -1.107 17.571 19.000 -0.537 0.000 3.974 120 A HN 0.655 nan 8.150 nan 0.000 0.548 121 P HA 0.322 nan 4.420 nan 0.000 0.252 121 P C -0.565 176.567 177.300 -0.280 0.000 1.694 121 P CA 0.526 63.555 63.100 -0.118 0.000 1.163 121 P CB -0.611 31.073 31.700 -0.027 0.000 1.934 122 L N 3.351 124.330 121.223 -0.406 0.000 2.296 122 L HA 0.314 4.653 4.340 -0.002 0.000 0.286 122 L C 1.991 178.624 176.870 -0.395 0.000 1.023 122 L CA -1.095 53.290 54.840 -0.757 0.000 0.812 122 L CB 0.656 42.081 42.059 -1.058 0.000 1.223 122 L HN 0.251 nan 8.230 nan 0.000 0.421 123 H N 1.985 120.938 119.070 -0.194 0.000 3.870 123 H HA 0.013 4.568 4.556 -0.002 0.000 0.305 123 H C 0.023 175.318 175.328 -0.055 0.000 0.984 123 H CA -0.277 55.725 56.048 -0.077 0.000 1.064 123 H CB -0.735 29.011 29.762 -0.027 0.000 1.859 123 H HN 0.439 nan 8.280 nan 0.000 1.158 124 N N 2.631 121.581 118.700 0.416 0.000 2.394 124 N HA 0.080 4.819 4.740 -0.002 0.000 0.277 124 N C -2.288 173.292 175.510 0.117 0.000 1.346 124 N CA -0.419 52.726 53.050 0.158 0.000 0.910 124 N CB -0.251 38.249 38.487 0.022 0.000 1.201 124 N HN 0.465 nan 8.380 nan 0.000 0.488 125 P HA 0.131 nan 4.420 nan 0.000 0.274 125 P C -2.412 174.787 177.300 -0.169 0.000 1.264 125 P CA -0.871 62.047 63.100 -0.303 0.000 0.795 125 P CB -0.014 31.303 31.700 -0.638 0.000 1.064 126 P HA 0.037 nan 4.420 nan 0.000 0.269 126 P C -0.233 177.052 177.300 -0.025 0.000 1.263 126 P CA 0.213 63.271 63.100 -0.070 0.000 0.813 126 P CB -0.395 31.292 31.700 -0.020 0.000 0.868 127 N N 4.631 123.310 118.700 -0.036 0.000 2.394 127 N HA -0.021 4.718 4.740 -0.002 0.000 0.288 127 N C 0.735 176.188 175.510 -0.096 0.000 1.272 127 N CA 0.213 53.239 53.050 -0.040 0.000 1.004 127 N CB 0.348 38.818 38.487 -0.028 0.000 1.393 127 N HN 0.245 nan 8.380 nan 0.000 0.488 128 M N 2.247 121.804 119.600 -0.072 0.000 2.562 128 M HA -0.041 4.438 4.480 -0.002 0.000 0.257 128 M C 1.795 178.014 176.300 -0.135 0.000 1.099 128 M CA 0.221 55.451 55.300 -0.117 0.000 1.099 128 M CB -0.462 32.124 32.600 -0.022 0.000 1.427 128 M HN 0.495 nan 8.290 nan 0.000 0.489 129 M N 0.429 119.929 119.600 -0.166 0.000 2.144 129 M HA -0.130 4.349 4.480 -0.002 0.000 0.260 129 M C 1.891 178.040 176.300 -0.251 0.000 1.067 129 M CA 1.609 56.757 55.300 -0.252 0.000 1.095 129 M CB -1.298 31.017 32.600 -0.475 0.000 1.365 129 M HN 0.345 nan 8.290 nan 0.000 0.406 130 G N -1.121 107.554 108.800 -0.209 0.000 2.880 130 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.209 130 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.209 130 G C 1.417 176.370 174.900 0.088 0.000 1.157 130 G CA -0.120 44.986 45.100 0.009 0.000 0.779 130 G HN 0.386 nan 8.290 nan 0.000 0.539 131 I N 0.626 121.142 120.570 -0.090 0.000 2.628 131 I HA 0.056 4.225 4.170 -0.002 0.000 0.255 131 I C 2.101 178.118 176.117 -0.167 0.000 1.119 131 I CA 0.798 61.967 61.300 -0.218 0.000 1.448 131 I CB -0.209 37.444 38.000 -0.580 0.000 1.133 131 I HN 0.049 nan 8.210 nan 0.000 0.438 132 S N 1.633 117.275 115.700 -0.096 0.000 2.474 132 S HA -0.004 4.465 4.470 -0.002 0.000 0.235 132 S C 2.034 176.649 174.600 0.026 0.000 0.997 132 S CA 0.908 59.111 58.200 0.006 0.000 0.949 132 S CB -0.253 62.964 63.200 0.027 0.000 0.766 132 S HN 0.579 nan 8.310 nan 0.000 0.517 133 A N -0.098 122.730 122.820 0.013 0.000 2.119 133 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 133 A C 2.238 179.837 177.584 0.027 0.000 1.153 133 A CA 0.945 53.001 52.037 0.031 0.000 0.692 133 A CB -1.019 18.011 19.000 0.051 0.000 0.799 133 A HN 0.612 nan 8.150 nan 0.000 0.458 134 C N -0.969 118.343 119.300 0.020 0.000 2.466 134 C HA 0.181 4.640 4.460 -0.002 0.000 0.278 134 C C 3.153 178.171 174.990 0.046 0.000 1.288 134 C CA 0.926 59.958 59.018 0.022 0.000 1.722 134 C CB -1.202 26.543 27.740 0.008 0.000 2.017 134 C HN 0.698 nan 8.230 nan 0.000 0.488 135 A N 0.933 123.801 122.820 0.080 0.000 2.032 135 A HA -0.182 4.137 4.320 -0.002 0.000 0.221 135 A C 2.011 179.628 177.584 0.054 0.000 1.165 135 A CA 2.152 54.245 52.037 0.092 0.000 0.645 135 A CB -0.420 18.657 19.000 0.129 0.000 0.807 135 A HN 0.823 nan 8.150 nan 0.000 0.453 136 E N 0.060 120.285 120.200 0.042 0.000 2.023 136 E HA -0.062 4.287 4.350 -0.002 0.000 0.195 136 E C 1.967 178.578 176.600 0.019 0.000 0.964 136 E CA 0.661 57.078 56.400 0.028 0.000 0.845 136 E CB -0.752 28.964 29.700 0.026 0.000 0.813 136 E HN 0.397 nan 8.360 nan 0.000 0.476 137 I N 1.747 122.325 120.570 0.013 0.000 2.121 137 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 137 I C 1.898 178.016 176.117 0.002 0.000 1.047 137 I CA 1.638 62.940 61.300 0.002 0.000 1.308 137 I CB -1.001 36.993 38.000 -0.009 0.000 1.015 137 I HN 0.348 nan 8.210 nan 0.000 0.410 138 M N -0.336 119.268 119.600 0.008 0.000 1.949 138 M HA 0.362 4.841 4.480 -0.002 0.000 0.234 138 M C -2.308 174.004 176.300 0.021 0.000 0.855 138 M CA -1.525 53.781 55.300 0.009 0.000 0.800 138 M CB 1.907 34.507 32.600 0.000 0.000 1.697 138 M HN -0.236 nan 8.290 nan 0.000 0.357 139 P HA -0.041 nan 4.420 nan 0.000 0.215 139 P C 1.316 178.632 177.300 0.027 0.000 1.157 139 P CA 1.833 64.951 63.100 0.030 0.000 0.859 139 P CB 0.031 31.745 31.700 0.023 0.000 0.786 140 G N -0.126 108.685 108.800 0.019 0.000 3.186 140 G HA2 0.027 3.986 3.960 -0.002 0.000 0.214 140 G HA3 0.027 3.986 3.960 -0.002 0.000 0.214 140 G C -0.028 174.883 174.900 0.018 0.000 1.222 140 G CA 0.149 45.259 45.100 0.016 0.000 0.921 140 G HN 0.264 nan 8.290 nan 0.000 0.504 141 T N 1.616 116.183 114.554 0.023 0.000 2.779 141 T HA 0.437 4.786 4.350 -0.002 0.000 0.280 141 T C -2.644 172.075 174.700 0.032 0.000 0.987 141 T CA -1.195 60.918 62.100 0.021 0.000 0.966 141 T CB 2.291 71.167 68.868 0.014 0.000 0.933 141 T HN -0.143 nan 8.240 nan 0.000 0.442 142 P HA 0.168 nan 4.420 nan 0.000 0.264 142 P C -0.627 176.695 177.300 0.037 0.000 1.193 142 P CA 0.017 63.139 63.100 0.035 0.000 0.763 142 P CB 0.347 32.062 31.700 0.024 0.000 0.810 143 M N 3.560 123.197 119.600 0.061 0.000 2.093 143 M HA 0.268 4.747 4.480 -0.002 0.000 0.297 143 M C -1.237 175.087 176.300 0.040 0.000 0.938 143 M CA -0.771 54.556 55.300 0.046 0.000 0.920 143 M CB 1.747 34.392 32.600 0.075 0.000 1.517 143 M HN -0.004 nan 8.290 nan 0.000 0.427 144 V N 5.278 125.183 119.914 -0.016 0.000 2.532 144 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 144 V C -0.080 175.929 176.094 -0.142 0.000 1.041 144 V CA -0.757 61.512 62.300 -0.051 0.000 0.926 144 V CB 2.043 33.837 31.823 -0.049 0.000 0.992 144 V HN 0.562 nan 8.190 nan 0.000 0.457 145 I N 4.919 125.337 120.570 -0.254 0.000 2.359 145 I HA 0.306 4.475 4.170 -0.002 0.000 0.284 145 I C 0.007 175.657 176.117 -0.778 0.000 1.018 145 I CA -0.563 60.441 61.300 -0.493 0.000 1.173 145 I CB 1.260 38.889 38.000 -0.617 0.000 1.326 145 I HN 0.246 nan 8.210 nan 0.000 0.462 146 V N 6.944 126.538 119.914 -0.533 0.000 2.508 146 V HA 0.220 4.339 4.120 -0.002 0.000 0.281 146 V C -0.096 175.683 176.094 -0.524 0.000 1.041 146 V CA -0.170 61.872 62.300 -0.431 0.000 1.016 146 V CB 0.301 32.005 31.823 -0.199 0.000 0.984 146 V HN 0.292 nan 8.190 nan 0.000 0.478 147 F N 2.308 122.213 119.950 -0.074 0.000 2.415 147 F HA 0.350 4.876 4.527 -0.002 0.000 0.348 147 F C 1.105 176.901 175.800 -0.007 0.000 1.119 147 F CA -0.988 56.978 58.000 -0.056 0.000 1.069 147 F CB 1.143 40.103 39.000 -0.067 0.000 1.124 147 F HN 0.448 nan 8.300 nan 0.000 0.472 148 D N 0.464 120.979 120.400 0.191 0.000 2.378 148 D HA -0.110 4.529 4.640 -0.002 0.000 0.222 148 D C 1.953 178.349 176.300 0.160 0.000 0.980 148 D CA 1.338 55.428 54.000 0.150 0.000 0.907 148 D CB 0.228 41.113 40.800 0.143 0.000 0.899 148 D HN 0.611 nan 8.370 nan 0.000 0.527 149 T N -4.151 110.491 114.554 0.146 0.000 3.010 149 T HA 0.402 4.751 4.350 -0.002 0.000 0.257 149 T C 1.811 176.556 174.700 0.074 0.000 1.020 149 T CA 0.378 62.503 62.100 0.041 0.000 0.938 149 T CB 0.346 69.148 68.868 -0.110 0.000 1.049 149 T HN -0.044 nan 8.240 nan 0.000 0.522 150 A N 1.344 124.248 122.820 0.140 0.000 1.902 150 A HA 0.104 4.423 4.320 -0.002 0.000 0.217 150 A C 1.827 179.480 177.584 0.115 0.000 1.181 150 A CA 1.267 53.393 52.037 0.148 0.000 0.623 150 A CB -1.217 17.927 19.000 0.241 0.000 0.818 150 A HN 0.516 nan 8.150 nan 0.000 0.443 151 F N 1.004 120.891 119.950 -0.104 0.000 2.184 151 F HA -0.240 4.286 4.527 -0.002 0.000 0.301 151 F C 1.992 177.673 175.800 -0.199 0.000 1.076 151 F CA 1.997 59.884 58.000 -0.187 0.000 1.295 151 F CB -0.260 38.557 39.000 -0.305 0.000 1.026 151 F HN 0.435 nan 8.300 nan 0.000 0.494 152 H N -0.638 118.412 119.070 -0.034 0.000 2.536 152 H HA 0.126 4.681 4.556 -0.002 0.000 0.276 152 H C 1.571 176.815 175.328 -0.140 0.000 1.019 152 H CA 0.274 56.218 56.048 -0.173 0.000 1.159 152 H CB -0.171 29.533 29.762 -0.097 0.000 1.373 152 H HN 0.353 nan 8.280 nan 0.000 0.584 153 Q N 0.610 120.399 119.800 -0.019 0.000 2.482 153 Q HA -0.027 4.312 4.340 -0.002 0.000 0.209 153 Q C 1.494 177.460 176.000 -0.056 0.000 0.961 153 Q CA 0.644 56.428 55.803 -0.033 0.000 0.945 153 Q CB -0.047 28.688 28.738 -0.005 0.000 1.012 153 Q HN 0.567 nan 8.270 nan 0.000 0.515 154 T N -3.791 110.708 114.554 -0.092 0.000 3.107 154 T HA 0.241 4.590 4.350 -0.002 0.000 0.249 154 T C 0.997 175.648 174.700 -0.082 0.000 1.096 154 T CA -0.182 61.865 62.100 -0.089 0.000 1.012 154 T CB 0.066 68.854 68.868 -0.134 0.000 0.977 154 T HN 0.007 nan 8.240 nan 0.000 0.527 155 M N 3.433 122.993 119.600 -0.066 0.000 2.249 155 M HA 0.240 4.719 4.480 -0.002 0.000 0.340 155 M C -2.119 174.162 176.300 -0.031 0.000 1.166 155 M CA -1.606 53.650 55.300 -0.073 0.000 1.115 155 M CB 0.085 32.665 32.600 -0.033 0.000 1.606 155 M HN 0.006 nan 8.290 nan 0.000 0.448 156 P HA 0.177 nan 4.420 nan 0.000 0.274 156 P C -2.450 174.388 177.300 -0.771 0.000 1.231 156 P CA -1.291 61.523 63.100 -0.475 0.000 0.790 156 P CB -0.023 31.157 31.700 -0.868 0.000 0.951 157 P HA -0.160 nan 4.420 nan 0.000 0.216 157 P C 1.221 177.960 177.300 -0.936 0.000 1.150 157 P CA 1.636 64.037 63.100 -1.165 0.000 0.843 157 P CB -0.650 30.790 31.700 -0.434 0.000 0.787 158 Y N -2.685 117.340 120.300 -0.457 0.000 2.553 158 Y HA 0.472 5.021 4.550 -0.002 0.000 0.303 158 Y C 1.704 177.414 175.900 -0.318 0.000 1.194 158 Y CA 0.081 57.984 58.100 -0.328 0.000 1.305 158 Y CB -1.168 37.168 38.460 -0.207 0.000 1.045 158 Y HN -0.133 nan 8.280 nan 0.000 0.514 159 A N 0.020 122.442 122.820 -0.664 0.000 1.997 159 A HA 0.103 4.422 4.320 -0.002 0.000 0.198 159 A C 1.443 178.781 177.584 -0.410 0.000 1.449 159 A CA 0.337 52.107 52.037 -0.446 0.000 0.908 159 A CB -0.945 17.783 19.000 -0.455 0.000 0.984 159 A HN 0.543 nan 8.150 nan 0.000 0.487 160 Y N -1.360 118.712 120.300 -0.380 0.000 2.511 160 Y HA 0.498 5.047 4.550 -0.002 0.000 0.279 160 Y C 0.606 176.203 175.900 -0.504 0.000 1.157 160 Y CA -0.829 57.022 58.100 -0.414 0.000 1.300 160 Y CB -0.407 37.853 38.460 -0.334 0.000 1.052 160 Y HN 0.002 nan 8.280 nan 0.000 0.529 161 M N 0.812 120.088 119.600 -0.539 0.000 2.288 161 M HA 0.230 4.709 4.480 -0.002 0.000 0.334 161 M C -1.290 174.779 176.300 -0.386 0.000 1.150 161 M CA -0.627 54.440 55.300 -0.390 0.000 1.118 161 M CB 0.642 33.020 32.600 -0.370 0.000 1.501 161 M HN 0.140 nan 8.290 nan 0.000 0.462 162 Y N -0.477 119.782 120.300 -0.068 0.000 2.446 162 Y HA 0.492 5.040 4.550 -0.002 0.000 0.338 162 Y C 0.593 176.481 175.900 -0.019 0.000 1.055 162 Y CA -1.002 57.075 58.100 -0.038 0.000 1.101 162 Y CB 1.337 39.773 38.460 -0.040 0.000 1.221 162 Y HN 0.749 nan 8.280 nan 0.000 0.460 163 A N 4.790 127.704 122.820 0.157 0.000 3.048 163 A HA 0.466 4.785 4.320 -0.002 0.000 0.264 163 A C -0.615 177.026 177.584 0.095 0.000 1.796 163 A CA 0.216 52.310 52.037 0.095 0.000 1.445 163 A CB -1.491 17.548 19.000 0.064 0.000 1.074 163 A HN 0.679 nan 8.150 nan 0.000 0.621 164 L N -0.036 121.253 121.223 0.110 0.000 2.283 164 L HA 0.492 4.831 4.340 -0.002 0.000 0.259 164 L C -2.335 174.591 176.870 0.094 0.000 1.027 164 L CA -2.533 52.352 54.840 0.075 0.000 0.828 164 L CB 1.630 43.713 42.059 0.040 0.000 1.380 164 L HN 0.110 nan 8.230 nan 0.000 0.425 165 P HA -0.092 nan 4.420 nan 0.000 0.261 165 P C -0.099 177.289 177.300 0.147 0.000 1.173 165 P CA 0.237 63.400 63.100 0.107 0.000 0.760 165 P CB 0.206 31.951 31.700 0.076 0.000 0.783 166 Y N 3.917 124.261 120.300 0.074 0.000 2.256 166 Y HA -0.296 4.253 4.550 -0.001 0.000 0.288 166 Y C 1.794 177.772 175.900 0.129 0.000 1.155 166 Y CA 2.367 60.534 58.100 0.112 0.000 1.203 166 Y CB -0.456 38.056 38.460 0.087 0.000 0.980 166 Y HN 0.470 nan 8.280 nan 0.000 0.530 167 D N -0.681 119.794 120.400 0.124 0.000 2.265 167 D HA -0.230 4.409 4.640 -0.002 0.000 0.208 167 D C 1.845 178.122 176.300 -0.038 0.000 0.977 167 D CA 1.541 55.560 54.000 0.031 0.000 0.871 167 D CB -0.816 40.015 40.800 0.051 0.000 0.925 167 D HN 0.449 nan 8.370 nan 0.000 0.485 168 L N -1.068 120.161 121.223 0.010 0.000 2.056 168 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 168 L C 2.350 179.220 176.870 0.000 0.000 1.078 168 L CA 1.053 55.921 54.840 0.046 0.000 0.749 168 L CB -0.537 41.546 42.059 0.041 0.000 0.901 168 L HN 0.121 nan 8.230 nan 0.000 0.433 169 Y N 0.424 120.633 120.300 -0.152 0.000 2.373 169 Y HA -0.166 4.383 4.550 -0.002 0.000 0.293 169 Y C 2.433 178.221 175.900 -0.187 0.000 1.129 169 Y CA 1.418 59.422 58.100 -0.160 0.000 1.226 169 Y CB -0.008 38.305 38.460 -0.244 0.000 1.000 169 Y HN 0.168 nan 8.280 nan 0.000 0.549 170 E N 0.176 120.082 120.200 -0.491 0.000 2.086 170 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 170 E C 2.011 178.412 176.600 -0.331 0.000 0.975 170 E CA 0.699 56.828 56.400 -0.451 0.000 0.813 170 E CB -0.005 29.560 29.700 -0.225 0.000 0.768 170 E HN 0.433 nan 8.360 nan 0.000 0.457 171 K N -0.812 119.407 120.400 -0.303 0.000 2.262 171 K HA -0.053 4.266 4.320 -0.002 0.000 0.200 171 K C 0.932 177.147 176.600 -0.642 0.000 1.049 171 K CA 0.799 56.825 56.287 -0.436 0.000 0.979 171 K CB 0.311 32.527 32.500 -0.475 0.000 0.773 171 K HN 0.200 nan 8.250 nan 0.000 0.474 172 H N -1.786 117.235 119.070 -0.082 0.000 3.398 172 H HA 0.176 4.731 4.556 -0.002 0.000 0.260 172 H C 0.504 175.855 175.328 0.037 0.000 1.189 172 H CA 0.523 56.564 56.048 -0.012 0.000 1.145 172 H CB 1.488 31.255 29.762 0.009 0.000 1.599 172 H HN 0.374 nan 8.280 nan 0.000 0.615 173 G N 1.898 110.687 108.800 -0.020 0.000 2.221 173 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.265 173 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.265 173 G C 0.254 175.337 174.900 0.306 0.000 1.041 173 G CA 0.430 45.543 45.100 0.022 0.000 0.807 173 G HN 0.196 nan 8.290 nan 0.000 0.502 174 V N 1.125 121.143 119.914 0.173 0.000 2.403 174 V HA 0.517 4.636 4.120 -0.002 0.000 0.265 174 V C 0.871 177.135 176.094 0.283 0.000 1.034 174 V CA 0.998 63.295 62.300 -0.004 0.000 1.036 174 V CB -0.249 31.419 31.823 -0.258 0.000 1.032 174 V HN 0.911 nan 8.190 nan 0.000 0.478 175 R N 3.105 123.791 120.500 0.310 0.000 2.733 175 R HA 0.582 4.921 4.340 -0.002 0.000 0.272 175 R C -0.925 175.369 176.300 -0.010 0.000 1.029 175 R CA -1.177 55.026 56.100 0.172 0.000 0.888 175 R CB 1.581 31.908 30.300 0.045 0.000 1.251 175 R HN 0.328 nan 8.270 nan 0.000 0.464 176 K N 1.048 121.333 120.400 -0.192 0.000 2.297 176 K HA 0.140 4.459 4.320 -0.002 0.000 0.286 176 K C -0.696 175.709 176.600 -0.325 0.000 1.053 176 K CA -0.200 55.990 56.287 -0.162 0.000 0.940 176 K CB 0.455 32.814 32.500 -0.235 0.000 1.019 176 K HN 0.616 nan 8.250 nan 0.000 0.475 177 Y N 2.654 122.948 120.300 -0.010 0.000 2.539 177 Y HA 0.232 4.781 4.550 -0.002 0.000 0.284 177 Y C 1.058 176.763 175.900 -0.325 0.000 1.134 177 Y CA 0.642 58.633 58.100 -0.182 0.000 1.251 177 Y CB 0.186 38.491 38.460 -0.258 0.000 1.260 177 Y HN 0.980 nan 8.280 nan 0.000 0.528 178 G N 0.117 108.707 108.800 -0.350 0.000 2.758 178 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.686 178 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.686 178 G C -0.988 173.507 174.900 -0.674 0.000 1.389 178 G CA -0.627 44.225 45.100 -0.414 0.000 0.845 178 G HN 0.076 nan 8.290 nan 0.000 0.572 179 F N -1.941 118.180 119.950 0.284 0.000 2.950 179 F HA 0.670 5.196 4.527 -0.002 0.000 0.327 179 F C 1.116 177.067 175.800 0.252 0.000 1.197 179 F CA 0.189 58.273 58.000 0.141 0.000 0.954 179 F CB 0.716 39.610 39.000 -0.176 0.000 1.442 179 F HN 0.849 nan 8.300 nan 0.000 0.509 180 H N -1.286 117.977 119.070 0.323 0.000 2.884 180 H HA -0.182 4.373 4.556 -0.002 0.000 0.289 180 H C 1.512 176.940 175.328 0.167 0.000 1.142 180 H CA 0.245 56.317 56.048 0.039 0.000 1.158 180 H CB -1.308 28.293 29.762 -0.267 0.000 1.325 180 H HN 0.824 nan 8.280 nan 0.000 0.366 181 G N -0.168 108.790 108.800 0.264 0.000 2.469 181 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.219 181 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.219 181 G C 1.671 176.510 174.900 -0.101 0.000 1.150 181 G CA 1.565 46.715 45.100 0.083 0.000 0.763 181 G HN 0.541 nan 8.290 nan 0.000 0.561 182 T N 0.219 114.746 114.554 -0.044 0.000 2.821 182 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 182 T C 2.560 177.219 174.700 -0.069 0.000 1.046 182 T CA 1.507 63.553 62.100 -0.089 0.000 1.139 182 T CB -0.289 68.546 68.868 -0.055 0.000 0.871 182 T HN 0.312 nan 8.240 nan 0.000 0.454 183 S N 0.569 116.259 115.700 -0.016 0.000 2.368 183 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 183 S C 1.919 176.526 174.600 0.011 0.000 1.029 183 S CA 1.025 59.242 58.200 0.029 0.000 0.988 183 S CB -0.420 62.853 63.200 0.122 0.000 0.838 183 S HN 0.685 nan 8.310 nan 0.000 0.462 184 H N 0.478 119.570 119.070 0.037 0.000 2.389 184 H HA 0.060 4.615 4.556 -0.002 0.000 0.299 184 H C 2.233 177.413 175.328 -0.247 0.000 1.081 184 H CA 1.665 57.719 56.048 0.010 0.000 1.345 184 H CB 0.036 29.908 29.762 0.182 0.000 1.393 184 H HN 0.339 nan 8.280 nan 0.000 0.520 185 K N -0.045 120.011 120.400 -0.574 0.000 2.155 185 K HA -0.170 4.149 4.320 -0.002 0.000 0.203 185 K C 1.838 178.317 176.600 -0.202 0.000 1.052 185 K CA 0.857 56.676 56.287 -0.779 0.000 0.948 185 K CB -0.035 31.785 32.500 -1.132 0.000 0.728 185 K HN 0.265 nan 8.250 nan 0.000 0.448 186 Y N 1.356 121.537 120.300 -0.199 0.000 2.133 186 Y HA -0.213 4.336 4.550 -0.002 0.000 0.287 186 Y C 1.914 177.786 175.900 -0.048 0.000 1.134 186 Y CA 1.827 59.867 58.100 -0.100 0.000 1.133 186 Y CB -0.359 38.053 38.460 -0.079 0.000 0.987 186 Y HN -0.025 nan 8.280 nan 0.000 0.502 187 V N -0.902 118.998 119.914 -0.023 0.000 2.515 187 V HA -0.123 3.996 4.120 -0.002 0.000 0.250 187 V C 2.368 178.439 176.094 -0.038 0.000 1.058 187 V CA 1.513 63.777 62.300 -0.061 0.000 1.064 187 V CB -1.921 29.944 31.823 0.069 0.000 0.675 187 V HN 0.430 nan 8.190 nan 0.000 0.461 188 A N 0.833 123.657 122.820 0.008 0.000 1.865 188 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 188 A C 2.176 179.766 177.584 0.010 0.000 1.191 188 A CA 2.109 54.182 52.037 0.059 0.000 0.623 188 A CB -0.725 18.346 19.000 0.118 0.000 0.826 188 A HN 0.662 nan 8.150 nan 0.000 0.444 189 E N -0.784 119.383 120.200 -0.056 0.000 2.118 189 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 189 E C 2.331 178.855 176.600 -0.126 0.000 0.992 189 E CA 0.934 57.287 56.400 -0.078 0.000 0.804 189 E CB -0.154 29.482 29.700 -0.107 0.000 0.741 189 E HN 0.347 nan 8.360 nan 0.000 0.458 190 R N 0.532 120.905 120.500 -0.212 0.000 2.062 190 R HA -0.049 4.289 4.340 -0.002 0.000 0.231 190 R C 2.321 178.526 176.300 -0.158 0.000 1.136 190 R CA 1.258 57.220 56.100 -0.231 0.000 0.948 190 R CB -1.043 29.075 30.300 -0.303 0.000 0.845 190 R HN 0.172 nan 8.270 nan 0.000 0.430 191 A N 1.494 124.280 122.820 -0.057 0.000 1.892 191 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 191 A C 2.421 180.041 177.584 0.060 0.000 1.188 191 A CA 2.233 54.310 52.037 0.068 0.000 0.631 191 A CB -0.768 18.407 19.000 0.292 0.000 0.822 191 A HN 0.373 nan 8.150 nan 0.000 0.447 192 A N -0.721 122.126 122.820 0.046 0.000 1.978 192 A HA -0.068 4.251 4.320 -0.002 0.000 0.220 192 A C 2.106 179.688 177.584 -0.004 0.000 1.170 192 A CA 1.612 53.674 52.037 0.043 0.000 0.636 192 A CB -0.445 18.574 19.000 0.032 0.000 0.810 192 A HN 0.424 nan 8.150 nan 0.000 0.448 193 L N -0.938 120.250 121.223 -0.059 0.000 2.005 193 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 193 L C 2.646 179.451 176.870 -0.108 0.000 1.072 193 L CA 2.085 56.877 54.840 -0.080 0.000 0.744 193 L CB -1.154 40.840 42.059 -0.108 0.000 0.895 193 L HN 0.482 nan 8.230 nan 0.000 0.433 194 M N -1.007 118.465 119.600 -0.213 0.000 2.446 194 M HA -0.191 4.288 4.480 -0.002 0.000 0.263 194 M C 1.909 178.130 176.300 -0.132 0.000 1.066 194 M CA 1.156 56.263 55.300 -0.323 0.000 1.087 194 M CB -0.191 31.905 32.600 -0.840 0.000 1.406 194 M HN 0.178 nan 8.290 nan 0.000 0.459 195 L N -0.440 120.787 121.223 0.007 0.000 2.558 195 L HA 0.171 4.510 4.340 -0.002 0.000 0.225 195 L C 1.260 178.167 176.870 0.060 0.000 1.128 195 L CA 0.052 54.968 54.840 0.127 0.000 0.868 195 L CB -0.384 41.777 42.059 0.171 0.000 1.006 195 L HN 0.564 nan 8.230 nan 0.000 0.454 196 G N 1.272 110.081 108.800 0.016 0.000 2.249 196 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.273 196 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.273 196 G C 0.044 174.956 174.900 0.019 0.000 1.036 196 G CA 0.472 45.578 45.100 0.010 0.000 0.824 196 G HN 0.432 nan 8.290 nan 0.000 0.504 197 K N -0.776 119.638 120.400 0.023 0.000 2.512 197 K HA 0.497 4.816 4.320 -0.002 0.000 0.263 197 K C -2.999 173.614 176.600 0.023 0.000 0.966 197 K CA -2.297 54.005 56.287 0.025 0.000 0.851 197 K CB 2.209 34.731 32.500 0.035 0.000 1.395 197 K HN -0.088 nan 8.250 nan 0.000 0.440 198 P HA -0.020 nan 4.420 nan 0.000 0.268 198 P C 0.064 177.381 177.300 0.028 0.000 1.205 198 P CA 0.141 63.254 63.100 0.021 0.000 0.771 198 P CB 0.700 32.412 31.700 0.020 0.000 0.858 199 A N 3.275 126.112 122.820 0.030 0.000 1.986 199 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 199 A C 1.798 179.408 177.584 0.043 0.000 1.171 199 A CA 1.774 53.836 52.037 0.042 0.000 0.640 199 A CB -1.019 18.009 19.000 0.046 0.000 0.811 199 A HN 0.561 nan 8.150 nan 0.000 0.451 200 E N 0.618 120.839 120.200 0.035 0.000 2.160 200 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 200 E C 0.951 177.569 176.600 0.029 0.000 0.991 200 E CA 1.467 57.886 56.400 0.031 0.000 0.810 200 E CB -0.176 29.539 29.700 0.026 0.000 0.742 200 E HN 0.900 nan 8.360 nan 0.000 0.466 201 E N 0.500 120.718 120.200 0.030 0.000 2.542 201 E HA 0.149 4.498 4.350 -0.002 0.000 0.224 201 E C -0.588 176.033 176.600 0.035 0.000 1.110 201 E CA -0.172 56.245 56.400 0.028 0.000 1.350 201 E CB 0.183 29.898 29.700 0.025 0.000 1.302 201 E HN 0.020 nan 8.360 nan 0.000 0.435 202 T N -1.084 113.495 114.554 0.041 0.000 2.916 202 T HA 0.430 4.778 4.350 -0.002 0.000 0.298 202 T C -0.453 174.276 174.700 0.049 0.000 1.031 202 T CA -1.095 61.036 62.100 0.051 0.000 0.993 202 T CB 2.058 70.966 68.868 0.067 0.000 1.045 202 T HN -0.019 nan 8.240 nan 0.000 0.454 203 K N 2.821 123.247 120.400 0.045 0.000 2.464 203 K HA 0.565 4.884 4.320 -0.002 0.000 0.252 203 K C -0.829 175.798 176.600 0.045 0.000 1.000 203 K CA -0.484 55.827 56.287 0.039 0.000 0.951 203 K CB 1.080 33.596 32.500 0.027 0.000 1.183 203 K HN 0.592 nan 8.250 nan 0.000 0.445 204 I N 3.466 124.073 120.570 0.062 0.000 2.603 204 I HA 0.434 4.602 4.170 -0.002 0.000 0.300 204 I C -0.176 175.986 176.117 0.076 0.000 1.017 204 I CA -1.121 60.219 61.300 0.068 0.000 1.098 204 I CB 1.944 40.004 38.000 0.101 0.000 1.279 204 I HN 0.359 nan 8.210 nan 0.000 0.437 205 I N 4.297 124.902 120.570 0.058 0.000 2.328 205 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 205 I C 0.075 176.221 176.117 0.049 0.000 1.012 205 I CA -0.353 60.998 61.300 0.085 0.000 1.195 205 I CB 1.472 39.514 38.000 0.070 0.000 1.350 205 I HN 0.597 nan 8.210 nan 0.000 0.464 206 T N 2.193 116.823 114.554 0.127 0.000 2.799 206 T HA 0.428 4.776 4.350 -0.002 0.000 0.286 206 T C -0.358 174.462 174.700 0.200 0.000 0.973 206 T CA -0.642 61.567 62.100 0.181 0.000 1.035 206 T CB 0.832 69.918 68.868 0.364 0.000 0.932 206 T HN 0.514 nan 8.240 nan 0.000 0.469 207 C N 3.867 123.186 119.300 0.032 0.000 2.291 207 C HA 0.431 4.890 4.460 -0.002 0.000 0.322 207 C C 0.157 175.181 174.990 0.056 0.000 1.205 207 C CA -0.883 58.135 59.018 -0.000 0.000 1.495 207 C CB -1.349 26.190 27.740 -0.335 0.000 2.127 207 C HN 1.109 nan 8.230 nan 0.000 0.452 208 H N 3.403 122.474 119.070 0.002 0.000 2.741 208 H HA 0.542 5.097 4.556 -0.002 0.000 0.282 208 H C -0.713 174.541 175.328 -0.124 0.000 1.122 208 H CA -0.261 55.664 56.048 -0.205 0.000 1.293 208 H CB 0.262 29.680 29.762 -0.574 0.000 1.415 208 H HN 0.668 nan 8.280 nan 0.000 0.472 209 L N 6.078 127.223 121.223 -0.129 0.000 2.301 209 L HA 0.490 4.829 4.340 -0.002 0.000 0.278 209 L C 0.651 177.427 176.870 -0.156 0.000 1.022 209 L CA -0.315 54.525 54.840 0.000 0.000 0.854 209 L CB 1.194 43.334 42.059 0.136 0.000 1.226 209 L HN 0.796 nan 8.230 nan 0.000 0.429 210 G N 1.113 109.872 108.800 -0.068 0.000 3.214 210 G HA2 0.045 4.004 3.960 -0.002 0.000 0.188 210 G HA3 0.045 4.004 3.960 -0.002 0.000 0.188 210 G C 0.338 175.214 174.900 -0.040 0.000 1.126 210 G CA -0.186 44.858 45.100 -0.092 0.000 0.796 210 G HN 0.426 nan 8.290 nan 0.000 0.631 211 N N -0.421 118.317 118.700 0.064 0.000 2.331 211 N HA 0.166 4.905 4.740 -0.002 0.000 0.180 211 N C 0.732 176.354 175.510 0.186 0.000 1.019 211 N CA 1.180 54.307 53.050 0.129 0.000 0.881 211 N CB 0.063 38.621 38.487 0.119 0.000 0.972 211 N HN 0.594 nan 8.380 nan 0.000 0.435 212 G N -0.638 108.287 108.800 0.209 0.000 2.626 212 G HA2 0.552 4.511 3.960 -0.002 0.000 0.304 212 G HA3 0.552 4.511 3.960 -0.002 0.000 0.304 212 G C -1.201 173.886 174.900 0.312 0.000 1.385 212 G CA -0.452 44.811 45.100 0.271 0.000 0.957 212 G HN 0.112 nan 8.290 nan 0.000 0.504 213 S N 0.297 116.182 115.700 0.309 0.000 2.621 213 S HA 0.848 5.317 4.470 -0.002 0.000 0.302 213 S C -0.226 174.533 174.600 0.265 0.000 1.093 213 S CA -0.741 57.618 58.200 0.264 0.000 1.017 213 S CB 1.938 65.319 63.200 0.301 0.000 1.077 213 S HN 0.804 nan 8.310 nan 0.000 0.517 214 S N 1.416 117.262 115.700 0.245 0.000 2.543 214 S HA 0.593 5.062 4.470 -0.002 0.000 0.271 214 S C -1.544 173.218 174.600 0.269 0.000 1.148 214 S CA -0.727 57.652 58.200 0.298 0.000 0.914 214 S CB 0.324 63.950 63.200 0.709 0.000 1.096 214 S HN 0.502 nan 8.310 nan 0.000 0.471 215 I N 3.201 123.756 120.570 -0.024 0.000 2.562 215 I HA 0.580 4.748 4.170 -0.002 0.000 0.301 215 I C 0.220 176.366 176.117 0.049 0.000 1.003 215 I CA -0.457 60.827 61.300 -0.027 0.000 1.127 215 I CB 1.524 39.316 38.000 -0.346 0.000 1.304 215 I HN 0.593 nan 8.210 nan 0.000 0.446 216 T N 3.427 118.010 114.554 0.048 0.000 2.912 216 T HA 0.629 4.978 4.350 -0.002 0.000 0.299 216 T C -0.454 174.294 174.700 0.081 0.000 1.052 216 T CA -0.510 61.576 62.100 -0.023 0.000 0.996 216 T CB 2.120 70.820 68.868 -0.279 0.000 1.070 216 T HN 0.704 nan 8.240 nan 0.000 0.465 217 A N 2.513 125.220 122.820 -0.189 0.000 2.260 217 A HA 0.639 4.958 4.320 -0.002 0.000 0.312 217 A C -0.238 177.297 177.584 -0.083 0.000 1.321 217 A CA -0.478 51.449 52.037 -0.183 0.000 0.928 217 A CB 0.075 18.756 19.000 -0.531 0.000 1.158 217 A HN 0.667 nan 8.150 nan 0.000 0.542 218 V N 3.762 123.691 119.914 0.024 0.000 2.294 218 V HA 0.250 4.369 4.120 -0.002 0.000 0.272 218 V C 0.229 176.345 176.094 0.036 0.000 1.027 218 V CA -0.330 62.006 62.300 0.059 0.000 0.823 218 V CB 0.679 32.610 31.823 0.180 0.000 1.030 218 V HN 0.954 nan 8.190 nan 0.000 0.457 219 E N 3.865 124.062 120.200 -0.005 0.000 2.156 219 E HA 0.523 4.872 4.350 -0.002 0.000 0.279 219 E C 1.014 177.620 176.600 0.010 0.000 0.965 219 E CA 0.110 56.510 56.400 0.000 0.000 0.789 219 E CB 1.204 30.892 29.700 -0.021 0.000 1.098 219 E HN 0.900 nan 8.360 nan 0.000 0.397 220 G N 3.429 112.244 108.800 0.025 0.000 2.341 220 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.292 220 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.292 220 G C 0.880 175.805 174.900 0.042 0.000 1.021 220 G CA 0.502 45.619 45.100 0.029 0.000 0.905 220 G HN 1.479 nan 8.290 nan 0.000 0.508 221 G N -1.213 107.627 108.800 0.066 0.000 2.153 221 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.252 221 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.252 221 G C 0.247 175.218 174.900 0.118 0.000 0.994 221 G CA 1.485 46.651 45.100 0.109 0.000 0.698 221 G HN 1.983 nan 8.290 nan 0.000 0.521 222 K N -1.085 119.329 120.400 0.022 0.000 2.422 222 K HA 0.728 5.047 4.320 -0.002 0.000 0.251 222 K C -0.227 176.219 176.600 -0.257 0.000 0.933 222 K CA -0.401 55.809 56.287 -0.130 0.000 0.798 222 K CB 1.987 34.423 32.500 -0.106 0.000 1.238 222 K HN 0.356 nan 8.250 nan 0.000 0.428 223 S N 1.719 117.045 115.700 -0.624 0.000 2.510 223 S HA 0.103 4.572 4.470 -0.002 0.000 0.279 223 S C 0.391 174.827 174.600 -0.273 0.000 1.284 223 S CA -0.550 57.362 58.200 -0.479 0.000 1.059 223 S CB 0.476 63.291 63.200 -0.643 0.000 0.901 223 S HN 0.500 nan 8.310 nan 0.000 0.491 224 V N 3.510 123.295 119.914 -0.214 0.000 3.572 224 V HA 0.399 4.518 4.120 -0.002 0.000 0.260 224 V C 0.195 176.137 176.094 -0.253 0.000 1.324 224 V CA 0.314 62.493 62.300 -0.201 0.000 1.068 224 V CB 0.406 32.134 31.823 -0.157 0.000 0.837 224 V HN 0.857 nan 8.190 nan 0.000 0.450 225 E N -0.978 119.032 120.200 -0.316 0.000 2.390 225 E HA 0.558 4.907 4.350 -0.002 0.000 0.280 225 E C -0.977 175.368 176.600 -0.424 0.000 0.992 225 E CA -0.148 56.006 56.400 -0.411 0.000 0.790 225 E CB 2.232 31.558 29.700 -0.624 0.000 1.248 225 E HN -0.007 nan 8.360 nan 0.000 0.447 226 T N 0.959 115.332 114.554 -0.301 0.000 2.982 226 T HA 0.347 4.696 4.350 -0.002 0.000 0.321 226 T C 0.614 175.310 174.700 -0.007 0.000 1.229 226 T CA 0.196 62.151 62.100 -0.242 0.000 1.044 226 T CB 0.920 69.344 68.868 -0.739 0.000 1.184 226 T HN 0.506 nan 8.240 nan 0.000 0.477 227 S N 3.715 119.432 115.700 0.027 0.000 2.402 227 S HA 0.096 4.565 4.470 -0.002 0.000 0.229 227 S C 1.046 175.675 174.600 0.048 0.000 1.021 227 S CA 0.560 58.723 58.200 -0.062 0.000 0.974 227 S CB -0.428 62.411 63.200 -0.601 0.000 0.800 227 S HN 0.670 nan 8.310 nan 0.000 0.484 228 M N 0.653 120.297 119.600 0.073 0.000 2.267 228 M HA 0.573 5.052 4.480 -0.002 0.000 0.303 228 M C 1.111 177.510 176.300 0.165 0.000 1.164 228 M CA 0.004 55.419 55.300 0.191 0.000 1.060 228 M CB 1.385 34.194 32.600 0.348 0.000 1.455 228 M HN 0.356 nan 8.290 nan 0.000 0.483 229 G N -0.352 108.619 108.800 0.286 0.000 3.382 229 G HA2 0.188 4.147 3.960 -0.002 0.000 0.183 229 G HA3 0.188 4.147 3.960 -0.002 0.000 0.183 229 G C 0.105 175.251 174.900 0.409 0.000 1.246 229 G CA -0.246 45.032 45.100 0.296 0.000 0.828 229 G HN 0.610 nan 8.290 nan 0.000 0.728 230 F N 2.398 122.539 119.950 0.319 0.000 2.087 230 F HA 0.032 4.558 4.527 -0.002 0.000 0.299 230 F C 1.725 177.794 175.800 0.448 0.000 1.100 230 F CA 2.150 60.342 58.000 0.320 0.000 1.226 230 F CB -0.233 38.879 39.000 0.186 0.000 0.983 230 F HN 0.459 nan 8.300 nan 0.000 0.479 231 T N -4.326 110.505 114.554 0.461 0.000 2.907 231 T HA 0.411 4.760 4.350 -0.002 0.000 0.290 231 T C -2.195 172.733 174.700 0.380 0.000 1.066 231 T CA -1.767 60.530 62.100 0.327 0.000 1.012 231 T CB 1.634 70.571 68.868 0.115 0.000 1.184 231 T HN -0.294 nan 8.240 nan 0.000 0.522 232 P HA 0.082 nan 4.420 nan 0.000 0.239 232 P C 1.279 178.646 177.300 0.112 0.000 1.184 232 P CA 0.023 63.120 63.100 -0.004 0.000 0.760 232 P CB -0.014 31.497 31.700 -0.315 0.000 0.884 233 L N -0.029 121.270 121.223 0.127 0.000 2.156 233 L HA 0.021 4.359 4.340 -0.002 0.000 0.208 233 L C 0.983 177.954 176.870 0.169 0.000 1.095 233 L CA 1.172 56.093 54.840 0.134 0.000 0.770 233 L CB -0.983 41.145 42.059 0.116 0.000 0.914 233 L HN -0.064 nan 8.230 nan 0.000 0.439 234 E N -0.808 119.516 120.200 0.206 0.000 2.360 234 E HA 0.427 4.776 4.350 -0.002 0.000 0.269 234 E C 0.449 177.172 176.600 0.204 0.000 1.022 234 E CA 0.566 57.096 56.400 0.217 0.000 0.887 234 E CB 0.219 30.077 29.700 0.264 0.000 0.990 234 E HN 0.408 nan 8.360 nan 0.000 0.426 235 G N 3.034 111.963 108.800 0.214 0.000 2.253 235 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.190 235 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.190 235 G C -0.750 174.277 174.900 0.211 0.000 1.274 235 G CA -0.413 44.796 45.100 0.182 0.000 1.275 235 G HN 0.555 nan 8.290 nan 0.000 0.518 236 L N 1.610 122.882 121.223 0.081 0.000 2.472 236 L HA 0.596 4.935 4.340 -0.002 0.000 0.260 236 L C 1.329 178.312 176.870 0.189 0.000 1.209 236 L CA -0.050 54.862 54.840 0.120 0.000 0.817 236 L CB 0.770 42.812 42.059 -0.027 0.000 1.106 236 L HN 1.035 nan 8.230 nan 0.000 0.479 237 A N 3.239 126.188 122.820 0.215 0.000 2.354 237 A HA 0.678 4.997 4.320 -0.002 0.000 0.269 237 A C -0.076 177.773 177.584 0.441 0.000 1.109 237 A CA -0.384 51.822 52.037 0.281 0.000 0.800 237 A CB 0.413 19.581 19.000 0.279 0.000 1.045 237 A HN 0.751 nan 8.150 nan 0.000 0.489 238 M N 1.256 121.094 119.600 0.397 0.000 3.022 238 M HA 0.616 5.095 4.480 -0.002 0.000 0.289 238 M C 1.192 177.709 176.300 0.361 0.000 1.256 238 M CA -0.221 55.364 55.300 0.475 0.000 0.750 238 M CB 0.205 33.028 32.600 0.372 0.000 1.788 238 M HN 0.579 nan 8.290 nan 0.000 0.428 239 G N 0.475 109.486 108.800 0.351 0.000 2.649 239 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 239 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 239 G C 1.205 176.184 174.900 0.132 0.000 1.189 239 G CA 2.575 47.826 45.100 0.252 0.000 0.777 239 G HN 0.928 nan 8.290 nan 0.000 0.602 240 T N -3.687 110.950 114.554 0.137 0.000 3.130 240 T HA 0.380 4.729 4.350 -0.002 0.000 0.288 240 T C 0.714 175.482 174.700 0.113 0.000 0.936 240 T CA -0.470 61.691 62.100 0.100 0.000 0.897 240 T CB 0.454 69.369 68.868 0.079 0.000 1.178 240 T HN 0.187 nan 8.240 nan 0.000 0.543 241 R N 0.871 121.457 120.500 0.144 0.000 2.404 241 R HA 0.423 4.762 4.340 -0.002 0.000 0.291 241 R C 1.542 177.931 176.300 0.149 0.000 1.025 241 R CA 0.053 56.237 56.100 0.141 0.000 0.991 241 R CB 0.921 31.313 30.300 0.153 0.000 1.053 241 R HN 0.475 nan 8.270 nan 0.000 0.479 242 C N 0.477 119.855 119.300 0.129 0.000 2.457 242 C HA 0.261 4.720 4.460 -0.002 0.000 0.278 242 C C 1.318 176.394 174.990 0.144 0.000 1.309 242 C CA 0.217 59.312 59.018 0.127 0.000 1.735 242 C CB -1.145 26.658 27.740 0.105 0.000 1.992 242 C HN 1.049 nan 8.230 nan 0.000 0.493 243 G N 0.095 108.984 108.800 0.148 0.000 2.615 243 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.218 243 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.218 243 G C -0.322 174.669 174.900 0.151 0.000 1.339 243 G CA -0.124 45.074 45.100 0.164 0.000 0.884 243 G HN 0.819 nan 8.290 nan 0.000 0.559 244 S N 1.171 116.971 115.700 0.167 0.000 2.700 244 S HA 0.462 4.931 4.470 -0.002 0.000 0.321 244 S C 1.048 175.712 174.600 0.107 0.000 1.161 244 S CA 0.466 58.752 58.200 0.144 0.000 1.078 244 S CB -0.975 62.326 63.200 0.167 0.000 1.302 244 S HN 0.851 nan 8.310 nan 0.000 0.540 245 I N -0.895 119.729 120.570 0.091 0.000 3.660 245 I HA 0.583 4.752 4.170 -0.002 0.000 0.285 245 I C 0.143 176.290 176.117 0.051 0.000 1.266 245 I CA -1.222 60.120 61.300 0.068 0.000 0.987 245 I CB 0.512 38.552 38.000 0.066 0.000 1.417 245 I HN 0.112 nan 8.210 nan 0.000 0.590 246 D N 1.684 122.102 120.400 0.031 0.000 2.338 246 D HA 0.221 4.860 4.640 -0.002 0.000 0.255 246 D C -1.758 174.556 176.300 0.023 0.000 1.237 246 D CA -2.207 51.804 54.000 0.018 0.000 0.883 246 D CB 1.192 41.988 40.800 -0.008 0.000 1.087 246 D HN 0.241 nan 8.370 nan 0.000 0.485 247 P HA -0.236 nan 4.420 nan 0.000 0.218 247 P C 0.976 178.295 177.300 0.031 0.000 1.152 247 P CA 2.024 65.138 63.100 0.024 0.000 0.857 247 P CB 0.141 31.848 31.700 0.010 0.000 0.787 248 A N -1.141 121.695 122.820 0.026 0.000 2.019 248 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 248 A C 2.155 179.784 177.584 0.075 0.000 1.164 248 A CA 1.270 53.331 52.037 0.040 0.000 0.644 248 A CB -1.539 17.471 19.000 0.017 0.000 0.805 248 A HN 0.167 nan 8.150 nan 0.000 0.449 249 I N -0.419 120.179 120.570 0.047 0.000 2.286 249 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 249 I C 2.284 178.503 176.117 0.170 0.000 1.115 249 I CA 0.960 62.310 61.300 0.084 0.000 1.392 249 I CB -0.363 37.657 38.000 0.034 0.000 1.065 249 I HN 0.176 nan 8.210 nan 0.000 0.418 250 V N 2.156 122.135 119.914 0.108 0.000 2.219 250 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 250 V C -0.070 176.084 176.094 0.100 0.000 1.053 250 V CA 2.434 64.790 62.300 0.093 0.000 1.009 250 V CB -2.389 29.468 31.823 0.056 0.000 0.636 250 V HN 0.372 nan 8.190 nan 0.000 0.445 251 P HA -0.212 nan 4.420 nan 0.000 0.218 251 P C 1.814 179.170 177.300 0.093 0.000 1.149 251 P CA 1.653 64.797 63.100 0.073 0.000 0.817 251 P CB -0.190 31.547 31.700 0.061 0.000 0.785 252 F N 1.077 121.031 119.950 0.008 0.000 2.065 252 F HA -0.238 4.287 4.527 -0.002 0.000 0.298 252 F C 2.078 177.883 175.800 0.010 0.000 1.112 252 F CA 1.493 59.498 58.000 0.009 0.000 1.212 252 F CB -1.047 37.959 39.000 0.011 0.000 0.975 252 F HN -0.265 nan 8.300 nan 0.000 0.476 253 L N 0.377 121.654 121.223 0.090 0.000 2.012 253 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 253 L C 2.510 179.325 176.870 -0.092 0.000 1.073 253 L CA 1.937 56.765 54.840 -0.021 0.000 0.748 253 L CB -1.116 41.015 42.059 0.120 0.000 0.891 253 L HN 0.284 nan 8.230 nan 0.000 0.431 254 M N -1.225 118.355 119.600 -0.034 0.000 2.195 254 M HA -0.260 4.218 4.480 -0.002 0.000 0.260 254 M C 1.979 178.232 176.300 -0.077 0.000 1.066 254 M CA 1.690 56.967 55.300 -0.038 0.000 1.089 254 M CB -0.311 32.282 32.600 -0.011 0.000 1.377 254 M HN 0.347 nan 8.290 nan 0.000 0.411 255 E N -0.511 119.613 120.200 -0.126 0.000 2.102 255 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 255 E C 1.865 178.352 176.600 -0.188 0.000 0.971 255 E CA 0.676 56.993 56.400 -0.138 0.000 0.821 255 E CB -0.066 29.551 29.700 -0.138 0.000 0.777 255 E HN 0.186 nan 8.360 nan 0.000 0.460 256 K N 1.025 121.231 120.400 -0.324 0.000 2.283 256 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 256 K C 1.246 177.740 176.600 -0.177 0.000 1.048 256 K CA 0.923 57.016 56.287 -0.324 0.000 0.948 256 K CB 0.341 32.479 32.500 -0.604 0.000 0.742 256 K HN -0.024 nan 8.250 nan 0.000 0.458 257 E N -0.992 119.127 120.200 -0.136 0.000 2.583 257 E HA 0.158 4.507 4.350 -0.002 0.000 0.213 257 E C -0.038 176.530 176.600 -0.052 0.000 0.989 257 E CA 0.346 56.703 56.400 -0.072 0.000 0.991 257 E CB 0.650 30.323 29.700 -0.047 0.000 1.040 257 E HN 0.289 nan 8.360 nan 0.000 0.481 258 G N 2.524 111.288 108.800 -0.060 0.000 2.372 258 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.290 258 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.290 258 G C 0.101 174.984 174.900 -0.027 0.000 0.965 258 G CA 0.591 45.666 45.100 -0.041 0.000 1.263 258 G HN 0.150 nan 8.290 nan 0.000 0.498 259 L N -0.313 120.895 121.223 -0.026 0.000 2.335 259 L HA 0.773 5.112 4.340 -0.002 0.000 0.268 259 L C 0.998 177.864 176.870 -0.008 0.000 1.016 259 L CA -1.024 53.809 54.840 -0.012 0.000 0.805 259 L CB 1.707 43.762 42.059 -0.007 0.000 1.311 259 L HN 0.302 nan 8.230 nan 0.000 0.456 260 T N -3.063 111.490 114.554 -0.001 0.000 2.938 260 T HA 0.195 4.544 4.350 -0.002 0.000 0.285 260 T C 1.093 175.797 174.700 0.005 0.000 1.028 260 T CA -0.049 62.052 62.100 0.001 0.000 1.005 260 T CB 1.538 70.408 68.868 0.003 0.000 1.157 260 T HN 0.789 nan 8.240 nan 0.000 0.550 261 T N -0.134 114.423 114.554 0.005 0.000 2.720 261 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 261 T C 1.798 176.505 174.700 0.012 0.000 1.037 261 T CA 0.920 63.024 62.100 0.007 0.000 1.144 261 T CB -0.272 68.598 68.868 0.004 0.000 0.864 261 T HN 0.384 nan 8.240 nan 0.000 0.444 262 R N 1.412 121.919 120.500 0.012 0.000 2.119 262 R HA 0.203 4.542 4.340 -0.002 0.000 0.222 262 R C 2.609 178.921 176.300 0.019 0.000 1.088 262 R CA 1.101 57.211 56.100 0.016 0.000 0.984 262 R CB -0.435 29.875 30.300 0.016 0.000 0.884 262 R HN 0.628 nan 8.270 nan 0.000 0.447 263 E N 0.155 120.364 120.200 0.016 0.000 2.072 263 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 263 E C 1.685 178.299 176.600 0.023 0.000 0.985 263 E CA 0.966 57.377 56.400 0.018 0.000 0.801 263 E CB -0.161 29.546 29.700 0.012 0.000 0.750 263 E HN 0.145 nan 8.360 nan 0.000 0.452 264 I N 2.035 122.619 120.570 0.023 0.000 2.315 264 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 264 I C 1.987 178.127 176.117 0.038 0.000 1.117 264 I CA 1.481 62.800 61.300 0.031 0.000 1.404 264 I CB -0.192 37.827 38.000 0.030 0.000 1.071 264 I HN 0.033 nan 8.210 nan 0.000 0.419 265 D N -0.624 119.796 120.400 0.034 0.000 2.117 265 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 265 D C 1.859 178.186 176.300 0.044 0.000 0.987 265 D CA 1.832 55.854 54.000 0.038 0.000 0.829 265 D CB 0.135 40.953 40.800 0.030 0.000 0.961 265 D HN 0.336 nan 8.370 nan 0.000 0.460 266 T N 1.319 115.897 114.554 0.040 0.000 2.746 266 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 266 T C 2.020 176.748 174.700 0.047 0.000 1.039 266 T CA 0.914 63.041 62.100 0.044 0.000 1.142 266 T CB -0.317 68.572 68.868 0.035 0.000 0.866 266 T HN 0.221 nan 8.240 nan 0.000 0.444 267 L N 0.122 121.371 121.223 0.044 0.000 2.083 267 L HA -0.033 4.306 4.340 -0.002 0.000 0.209 267 L C 2.285 179.189 176.870 0.057 0.000 1.083 267 L CA 1.516 56.384 54.840 0.046 0.000 0.752 267 L CB -0.325 41.760 42.059 0.044 0.000 0.899 267 L HN 0.279 nan 8.230 nan 0.000 0.433 268 M N -0.703 118.933 119.600 0.061 0.000 2.288 268 M HA -0.099 4.380 4.480 -0.002 0.000 0.266 268 M C 1.576 177.923 176.300 0.080 0.000 1.072 268 M CA 1.146 56.489 55.300 0.072 0.000 1.132 268 M CB -0.232 32.411 32.600 0.071 0.000 1.386 268 M HN 0.342 nan 8.290 nan 0.000 0.432 269 N N -0.332 118.413 118.700 0.076 0.000 2.415 269 N HA 0.003 4.742 4.740 -0.002 0.000 0.174 269 N C 1.394 176.955 175.510 0.085 0.000 1.048 269 N CA 0.742 53.843 53.050 0.086 0.000 0.895 269 N CB 0.448 38.987 38.487 0.086 0.000 1.036 269 N HN 0.238 nan 8.380 nan 0.000 0.449 270 K N 0.807 121.249 120.400 0.070 0.000 2.344 270 K HA 0.200 4.519 4.320 -0.002 0.000 0.200 270 K C 1.072 177.702 176.600 0.050 0.000 1.132 270 K CA 0.422 56.744 56.287 0.058 0.000 0.935 270 K CB 0.318 32.846 32.500 0.047 0.000 1.089 270 K HN 0.024 nan 8.250 nan 0.000 0.496 271 K N 1.024 121.452 120.400 0.048 0.000 2.417 271 K HA 0.210 4.529 4.320 -0.002 0.000 0.196 271 K C 0.666 177.293 176.600 0.046 0.000 1.023 271 K CA -0.036 56.275 56.287 0.041 0.000 1.122 271 K CB 0.673 33.195 32.500 0.036 0.000 0.850 271 K HN -0.085 nan 8.250 nan 0.000 0.521 272 S N -0.554 115.182 115.700 0.059 0.000 2.816 272 S HA 0.642 5.111 4.470 -0.002 0.000 0.253 272 S C 0.702 175.345 174.600 0.072 0.000 1.055 272 S CA -0.179 58.062 58.200 0.067 0.000 1.032 272 S CB 0.607 63.856 63.200 0.081 0.000 1.270 272 S HN 0.452 nan 8.310 nan 0.000 0.587 273 G N 0.374 109.233 108.800 0.097 0.000 2.575 273 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.267 273 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.267 273 G C 0.914 175.858 174.900 0.073 0.000 1.264 273 G CA 0.541 45.713 45.100 0.120 0.000 0.935 273 G HN 1.450 nan 8.290 nan 0.000 0.568 274 V N -1.812 118.119 119.914 0.030 0.000 2.626 274 V HA 0.092 4.211 4.120 -0.002 0.000 0.252 274 V C 2.766 178.809 176.094 -0.085 0.000 1.067 274 V CA 2.497 64.748 62.300 -0.082 0.000 1.081 274 V CB -0.746 30.877 31.823 -0.334 0.000 0.686 274 V HN 1.292 nan 8.190 nan 0.000 0.468 275 L N 2.861 124.054 121.223 -0.051 0.000 2.017 275 L HA 0.119 4.457 4.340 -0.002 0.000 0.208 275 L C 2.385 179.246 176.870 -0.015 0.000 1.073 275 L CA 2.504 57.322 54.840 -0.037 0.000 0.745 275 L CB -1.385 40.670 42.059 -0.008 0.000 0.894 275 L HN 0.320 nan 8.230 nan 0.000 0.432 276 G N -1.777 107.028 108.800 0.008 0.000 2.511 276 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.217 276 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.217 276 G C 1.383 176.291 174.900 0.014 0.000 1.133 276 G CA 0.816 45.926 45.100 0.017 0.000 0.792 276 G HN 0.342 nan 8.290 nan 0.000 0.539 277 V N 1.444 121.364 119.914 0.010 0.000 2.426 277 V HA -0.104 4.014 4.120 -0.002 0.000 0.242 277 V C 3.175 179.264 176.094 -0.008 0.000 1.036 277 V CA 2.095 64.401 62.300 0.010 0.000 1.044 277 V CB -0.018 31.819 31.823 0.023 0.000 0.688 277 V HN 0.550 nan 8.190 nan 0.000 0.462 278 S N 0.500 116.182 115.700 -0.030 0.000 2.383 278 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 278 S C 1.882 176.464 174.600 -0.030 0.000 1.026 278 S CA 1.296 59.471 58.200 -0.041 0.000 0.981 278 S CB -0.223 62.931 63.200 -0.077 0.000 0.818 278 S HN 1.270 nan 8.310 nan 0.000 0.472 279 G N 0.599 109.383 108.800 -0.026 0.000 2.184 279 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.264 279 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.264 279 G C 0.458 175.344 174.900 -0.023 0.000 0.975 279 G CA 0.649 45.739 45.100 -0.017 0.000 0.642 279 G HN 0.740 nan 8.290 nan 0.000 0.536 280 L N -0.234 120.967 121.223 -0.037 0.000 2.379 280 L HA 0.787 5.126 4.340 -0.002 0.000 0.190 280 L C 0.996 177.840 176.870 -0.044 0.000 1.111 280 L CA 2.114 56.931 54.840 -0.038 0.000 0.820 280 L CB 0.452 42.484 42.059 -0.045 0.000 1.046 280 L HN 0.690 nan 8.230 nan 0.000 0.485 281 S N -1.456 114.204 115.700 -0.067 0.000 2.596 281 S HA 0.283 4.752 4.470 -0.002 0.000 0.270 281 S C 0.053 174.588 174.600 -0.108 0.000 1.155 281 S CA -0.160 57.999 58.200 -0.069 0.000 0.827 281 S CB 0.849 64.011 63.200 -0.064 0.000 1.130 281 S HN 0.506 nan 8.310 nan 0.000 0.467 282 N N 1.477 120.132 118.700 -0.075 0.000 2.415 282 N HA -0.018 4.721 4.740 -0.002 0.000 0.174 282 N C -0.079 175.385 175.510 -0.077 0.000 1.048 282 N CA 0.072 53.076 53.050 -0.077 0.000 0.895 282 N CB -0.325 38.167 38.487 0.008 0.000 1.036 282 N HN 0.675 nan 8.380 nan 0.000 0.449 283 D N 0.031 120.415 120.400 -0.027 0.000 2.425 283 D HA -0.022 4.616 4.640 -0.002 0.000 0.247 283 D C 0.290 176.587 176.300 -0.006 0.000 1.147 283 D CA -0.338 53.697 54.000 0.058 0.000 0.879 283 D CB 0.625 41.446 40.800 0.036 0.000 1.179 283 D HN -0.041 nan 8.370 nan 0.000 0.456 284 F N 2.863 122.760 119.950 -0.089 0.000 2.187 284 F HA 0.031 4.557 4.527 -0.002 0.000 0.295 284 F C 2.618 178.373 175.800 -0.075 0.000 1.091 284 F CA 0.364 58.298 58.000 -0.110 0.000 1.308 284 F CB -0.438 38.459 39.000 -0.171 0.000 1.030 284 F HN 0.403 nan 8.300 nan 0.000 0.487 285 R N 0.606 121.182 120.500 0.127 0.000 2.117 285 R HA -0.202 4.137 4.340 -0.002 0.000 0.243 285 R C 1.496 177.808 176.300 0.020 0.000 1.143 285 R CA 2.139 58.273 56.100 0.056 0.000 0.968 285 R CB -0.444 29.877 30.300 0.035 0.000 0.863 285 R HN 0.216 nan 8.270 nan 0.000 0.444 286 D N 0.208 120.610 120.400 0.002 0.000 2.091 286 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 286 D C 1.939 178.213 176.300 -0.044 0.000 0.980 286 D CA 0.994 54.981 54.000 -0.022 0.000 0.831 286 D CB -0.191 40.591 40.800 -0.031 0.000 0.987 286 D HN 0.195 nan 8.370 nan 0.000 0.460 287 L N 0.570 121.741 121.223 -0.086 0.000 2.079 287 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 287 L C 2.049 178.882 176.870 -0.062 0.000 1.081 287 L CA 1.030 55.801 54.840 -0.114 0.000 0.752 287 L CB -0.340 41.573 42.059 -0.244 0.000 0.896 287 L HN 0.023 nan 8.230 nan 0.000 0.433 288 D N 0.231 120.614 120.400 -0.029 0.000 2.117 288 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 288 D C 2.067 178.365 176.300 -0.003 0.000 0.987 288 D CA 1.369 55.370 54.000 0.002 0.000 0.829 288 D CB 0.173 40.990 40.800 0.027 0.000 0.961 288 D HN 0.331 nan 8.370 nan 0.000 0.460 289 E N -0.074 120.121 120.200 -0.007 0.000 2.028 289 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 289 E C 2.178 178.771 176.600 -0.012 0.000 0.988 289 E CA 0.903 57.298 56.400 -0.007 0.000 0.799 289 E CB -0.176 29.520 29.700 -0.007 0.000 0.755 289 E HN 0.275 nan 8.360 nan 0.000 0.447 290 A N 1.630 124.439 122.820 -0.019 0.000 1.948 290 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 290 A C 2.374 179.947 177.584 -0.018 0.000 1.177 290 A CA 1.992 54.016 52.037 -0.021 0.000 0.636 290 A CB -0.765 18.215 19.000 -0.032 0.000 0.815 290 A HN 0.313 nan 8.150 nan 0.000 0.449 291 A N 0.249 123.058 122.820 -0.018 0.000 1.858 291 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 291 A C 2.500 180.081 177.584 -0.005 0.000 1.190 291 A CA 2.452 54.483 52.037 -0.012 0.000 0.617 291 A CB -1.123 17.872 19.000 -0.008 0.000 0.827 291 A HN 1.142 nan 8.150 nan 0.000 0.443 292 S N -0.989 114.710 115.700 -0.003 0.000 2.507 292 S HA -0.037 4.432 4.470 -0.002 0.000 0.235 292 S C 1.375 175.974 174.600 -0.003 0.000 0.988 292 S CA 1.134 59.334 58.200 -0.000 0.000 0.944 292 S CB -0.114 63.086 63.200 0.001 0.000 0.762 292 S HN 0.368 nan 8.310 nan 0.000 0.526 293 K N 0.873 121.270 120.400 -0.005 0.000 2.417 293 K HA 0.250 4.569 4.320 -0.002 0.000 0.196 293 K C 1.282 177.879 176.600 -0.006 0.000 1.023 293 K CA 0.557 56.841 56.287 -0.006 0.000 1.122 293 K CB -0.135 32.360 32.500 -0.007 0.000 0.850 293 K HN 0.613 nan 8.250 nan 0.000 0.521 294 G N 1.842 110.638 108.800 -0.005 0.000 2.157 294 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.239 294 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.239 294 G C -0.012 174.884 174.900 -0.007 0.000 0.982 294 G CA -0.179 44.918 45.100 -0.005 0.000 0.650 294 G HN 0.329 nan 8.290 nan 0.000 0.527 295 N N 0.538 119.233 118.700 -0.009 0.000 2.406 295 N HA 0.277 5.015 4.740 -0.002 0.000 0.265 295 N C 1.727 177.230 175.510 -0.012 0.000 1.203 295 N CA -0.185 52.858 53.050 -0.012 0.000 0.945 295 N CB 0.590 39.067 38.487 -0.017 0.000 1.165 295 N HN 0.240 nan 8.380 nan 0.000 0.485 296 R N 3.204 123.699 120.500 -0.009 0.000 2.103 296 R HA -0.099 4.239 4.340 -0.002 0.000 0.234 296 R C 1.771 178.065 176.300 -0.010 0.000 1.132 296 R CA 1.517 57.612 56.100 -0.008 0.000 0.925 296 R CB -0.231 30.065 30.300 -0.007 0.000 0.842 296 R HN 0.557 nan 8.270 nan 0.000 0.430 297 K N 0.037 120.430 120.400 -0.012 0.000 2.015 297 K HA -0.217 4.102 4.320 -0.002 0.000 0.220 297 K C 2.028 178.615 176.600 -0.022 0.000 1.055 297 K CA 1.960 58.238 56.287 -0.014 0.000 0.951 297 K CB -0.852 31.639 32.500 -0.016 0.000 0.725 297 K HN 0.283 nan 8.250 nan 0.000 0.449 298 A N 1.613 124.414 122.820 -0.032 0.000 1.884 298 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 298 A C 2.255 179.819 177.584 -0.033 0.000 1.197 298 A CA 2.440 54.447 52.037 -0.050 0.000 0.637 298 A CB -0.699 18.270 19.000 -0.052 0.000 0.827 298 A HN 0.489 nan 8.150 nan 0.000 0.450 299 E N -0.203 119.987 120.200 -0.016 0.000 2.033 299 E HA -0.226 4.123 4.350 -0.002 0.000 0.199 299 E C 1.797 178.403 176.600 0.010 0.000 1.011 299 E CA 1.736 58.136 56.400 -0.000 0.000 0.815 299 E CB -0.627 29.073 29.700 0.000 0.000 0.755 299 E HN 0.431 nan 8.360 nan 0.000 0.451 300 L N 0.461 121.687 121.223 0.004 0.000 1.990 300 L HA -0.182 4.157 4.340 -0.002 0.000 0.213 300 L C 2.339 179.228 176.870 0.031 0.000 1.072 300 L CA 2.743 57.590 54.840 0.011 0.000 0.755 300 L CB -1.199 40.862 42.059 0.003 0.000 0.889 300 L HN 0.241 nan 8.230 nan 0.000 0.432 301 A N -0.683 122.148 122.820 0.018 0.000 1.948 301 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 301 A C 2.284 179.918 177.584 0.084 0.000 1.177 301 A CA 2.243 54.297 52.037 0.029 0.000 0.636 301 A CB -1.010 17.965 19.000 -0.042 0.000 0.815 301 A HN 0.549 nan 8.150 nan 0.000 0.449 302 L N -1.025 120.237 121.223 0.065 0.000 2.217 302 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 302 L C 2.493 179.494 176.870 0.219 0.000 1.107 302 L CA 1.250 56.179 54.840 0.148 0.000 0.783 302 L CB -0.459 41.654 42.059 0.091 0.000 0.919 302 L HN 0.496 nan 8.230 nan 0.000 0.442 303 E N 0.274 120.559 120.200 0.142 0.000 2.107 303 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 303 E C 2.264 178.969 176.600 0.175 0.000 0.982 303 E CA 0.968 57.445 56.400 0.127 0.000 0.809 303 E CB 0.021 29.747 29.700 0.044 0.000 0.756 303 E HN 0.475 nan 8.360 nan 0.000 0.459 304 I N 0.600 121.277 120.570 0.178 0.000 2.142 304 I HA -0.250 3.919 4.170 -0.002 0.000 0.240 304 I C 2.321 178.614 176.117 0.294 0.000 1.078 304 I CA 0.966 62.399 61.300 0.222 0.000 1.343 304 I CB -0.281 37.827 38.000 0.180 0.000 1.046 304 I HN 0.064 nan 8.210 nan 0.000 0.405 305 F N 1.957 122.025 119.950 0.198 0.000 2.043 305 F HA -0.313 4.213 4.527 -0.002 0.000 0.297 305 F C 2.536 178.474 175.800 0.229 0.000 1.121 305 F CA 1.860 60.001 58.000 0.235 0.000 1.199 305 F CB -0.455 38.727 39.000 0.304 0.000 0.968 305 F HN 0.015 nan 8.300 nan 0.000 0.478 306 A N -0.674 122.333 122.820 0.311 0.000 1.877 306 A HA -0.268 4.051 4.320 -0.002 0.000 0.216 306 A C 2.134 179.789 177.584 0.118 0.000 1.186 306 A CA 1.712 53.859 52.037 0.184 0.000 0.620 306 A CB -1.783 17.367 19.000 0.250 0.000 0.822 306 A HN 0.660 nan 8.150 nan 0.000 0.443 307 Y N 0.843 121.166 120.300 0.038 0.000 2.114 307 Y HA -0.246 4.303 4.550 -0.002 0.000 0.282 307 Y C 2.217 178.111 175.900 -0.009 0.000 1.165 307 Y CA 2.355 60.466 58.100 0.018 0.000 1.148 307 Y CB -0.299 38.178 38.460 0.029 0.000 0.972 307 Y HN 0.296 nan 8.280 nan 0.000 0.504 308 K N -0.835 119.548 120.400 -0.029 0.000 2.097 308 K HA -0.110 4.209 4.320 -0.002 0.000 0.205 308 K C 1.979 178.555 176.600 -0.041 0.000 1.050 308 K CA 1.450 57.673 56.287 -0.107 0.000 0.938 308 K CB -0.276 32.243 32.500 0.032 0.000 0.718 308 K HN 0.203 nan 8.250 nan 0.000 0.442 309 V N 1.976 121.821 119.914 -0.115 0.000 2.358 309 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 309 V C 2.352 178.444 176.094 -0.004 0.000 1.047 309 V CA 1.657 63.920 62.300 -0.061 0.000 1.035 309 V CB -0.437 31.303 31.823 -0.139 0.000 0.658 309 V HN 0.345 nan 8.190 nan 0.000 0.452 310 K N 0.643 121.021 120.400 -0.035 0.000 1.991 310 K HA -0.250 4.068 4.320 -0.002 0.000 0.212 310 K C 2.246 178.768 176.600 -0.130 0.000 1.049 310 K CA 1.843 58.107 56.287 -0.038 0.000 0.932 310 K CB -0.240 32.249 32.500 -0.019 0.000 0.717 310 K HN 0.359 nan 8.250 nan 0.000 0.441 311 K N -0.369 119.860 120.400 -0.285 0.000 2.127 311 K HA -0.183 4.136 4.320 -0.002 0.000 0.208 311 K C 2.102 178.483 176.600 -0.364 0.000 1.047 311 K CA 1.701 57.758 56.287 -0.383 0.000 0.927 311 K CB -0.265 31.888 32.500 -0.578 0.000 0.716 311 K HN 0.166 nan 8.250 nan 0.000 0.450 312 F N 1.074 120.847 119.950 -0.296 0.000 2.206 312 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 312 F C 2.168 177.717 175.800 -0.418 0.000 1.090 312 F CA 0.700 58.444 58.000 -0.427 0.000 1.323 312 F CB -0.137 38.575 39.000 -0.479 0.000 1.028 312 F HN -0.078 nan 8.300 nan 0.000 0.492 313 I N -0.230 120.299 120.570 -0.068 0.000 2.264 313 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 313 I C 2.655 178.758 176.117 -0.023 0.000 1.111 313 I CA 1.698 62.972 61.300 -0.042 0.000 1.382 313 I CB -2.032 35.965 38.000 -0.006 0.000 1.060 313 I HN 0.169 nan 8.210 nan 0.000 0.418 314 G N 0.190 108.954 108.800 -0.061 0.000 2.394 314 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.214 314 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.214 314 G C 1.600 176.485 174.900 -0.024 0.000 1.176 314 G CA 0.536 45.609 45.100 -0.045 0.000 0.786 314 G HN 0.448 nan 8.290 nan 0.000 0.533 315 E N -0.575 119.577 120.200 -0.081 0.000 2.085 315 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 315 E C 1.855 178.603 176.600 0.247 0.000 0.994 315 E CA 0.939 57.334 56.400 -0.008 0.000 0.801 315 E CB -0.161 29.436 29.700 -0.172 0.000 0.743 315 E HN 0.482 nan 8.360 nan 0.000 0.453 316 Y N 0.147 120.470 120.300 0.037 0.000 2.546 316 Y HA 0.120 4.669 4.550 -0.002 0.000 0.287 316 Y C 2.403 178.312 175.900 0.014 0.000 1.158 316 Y CA 0.204 58.327 58.100 0.038 0.000 1.307 316 Y CB -0.226 38.266 38.460 0.054 0.000 1.036 316 Y HN 0.020 nan 8.280 nan 0.000 0.532 317 S N -0.177 115.619 115.700 0.159 0.000 2.406 317 S HA -0.072 4.397 4.470 -0.002 0.000 0.228 317 S C 2.279 176.916 174.600 0.060 0.000 1.020 317 S CA 0.886 59.136 58.200 0.082 0.000 0.965 317 S CB -0.094 63.132 63.200 0.044 0.000 0.798 317 S HN 0.478 nan 8.310 nan 0.000 0.488 318 A N 0.968 123.827 122.820 0.064 0.000 1.855 318 A HA 0.038 4.357 4.320 -0.002 0.000 0.213 318 A C 2.218 179.825 177.584 0.038 0.000 1.195 318 A CA 1.116 53.176 52.037 0.039 0.000 0.610 318 A CB -0.946 18.072 19.000 0.030 0.000 0.837 318 A HN 0.305 nan 8.150 nan 0.000 0.444 319 V N 0.078 120.028 119.914 0.059 0.000 2.439 319 V HA -0.248 3.871 4.120 -0.002 0.000 0.253 319 V C 1.993 178.088 176.094 0.002 0.000 1.074 319 V CA 1.972 64.285 62.300 0.022 0.000 1.076 319 V CB -0.708 31.102 31.823 -0.023 0.000 0.664 319 V HN 0.534 nan 8.190 nan 0.000 0.461 320 L N -0.265 120.968 121.223 0.016 0.000 2.728 320 L HA 0.331 4.670 4.340 -0.002 0.000 0.238 320 L C 0.836 177.715 176.870 0.013 0.000 1.143 320 L CA -0.129 54.717 54.840 0.009 0.000 0.937 320 L CB -0.325 41.743 42.059 0.015 0.000 1.225 320 L HN 0.398 nan 8.230 nan 0.000 0.507 321 N N 2.397 121.106 118.700 0.014 0.000 2.669 321 N HA -0.167 4.572 4.740 -0.002 0.000 0.266 321 N C 0.079 175.596 175.510 0.012 0.000 1.024 321 N CA 1.151 54.207 53.050 0.010 0.000 0.766 321 N CB -0.840 37.649 38.487 0.003 0.000 0.898 321 N HN 0.633 nan 8.380 nan 0.000 0.548 322 G N -1.037 107.773 108.800 0.016 0.000 3.055 322 G HA2 0.485 4.444 3.960 -0.002 0.000 0.686 322 G HA3 0.485 4.444 3.960 -0.002 0.000 0.686 322 G C -0.551 174.360 174.900 0.018 0.000 1.087 322 G CA -0.017 45.091 45.100 0.014 0.000 0.779 322 G HN 1.240 nan 8.290 nan 0.000 0.599 323 A N 1.761 124.590 122.820 0.015 0.000 2.331 323 A HA 0.792 5.111 4.320 -0.002 0.000 0.320 323 A C 0.799 178.382 177.584 -0.002 0.000 1.138 323 A CA 0.056 52.102 52.037 0.014 0.000 0.790 323 A CB 1.116 20.128 19.000 0.020 0.000 1.206 323 A HN 0.578 nan 8.150 nan 0.000 0.470 324 D N 1.028 121.429 120.400 0.001 0.000 2.162 324 D HA 0.244 4.883 4.640 -0.002 0.000 0.203 324 D C 0.809 177.071 176.300 -0.063 0.000 0.967 324 D CA 1.995 55.990 54.000 -0.008 0.000 0.840 324 D CB 0.373 41.188 40.800 0.024 0.000 0.972 324 D HN 0.762 nan 8.370 nan 0.000 0.482 325 A N -0.286 122.484 122.820 -0.085 0.000 2.606 325 A HA 0.560 4.879 4.320 -0.002 0.000 0.293 325 A C -1.378 176.110 177.584 -0.159 0.000 1.082 325 A CA -0.581 51.318 52.037 -0.231 0.000 0.685 325 A CB 1.675 20.439 19.000 -0.394 0.000 1.284 325 A HN -0.115 nan 8.150 nan 0.000 0.408 326 V N 0.651 120.434 119.914 -0.218 0.000 2.604 326 V HA 0.647 4.766 4.120 -0.002 0.000 0.305 326 V C -0.556 175.440 176.094 -0.162 0.000 1.043 326 V CA -0.568 61.630 62.300 -0.169 0.000 0.888 326 V CB 1.603 33.341 31.823 -0.142 0.000 0.995 326 V HN 0.768 nan 8.190 nan 0.000 0.429 327 V N 4.264 124.073 119.914 -0.174 0.000 2.604 327 V HA 0.585 4.704 4.120 -0.002 0.000 0.305 327 V C -1.009 174.937 176.094 -0.247 0.000 1.043 327 V CA -0.566 61.711 62.300 -0.038 0.000 0.888 327 V CB 1.826 33.705 31.823 0.093 0.000 0.995 327 V HN 0.679 nan 8.190 nan 0.000 0.429 328 F N 2.179 122.176 119.950 0.078 0.000 2.449 328 F HA 0.728 5.254 4.527 -0.002 0.000 0.342 328 F C 0.417 176.223 175.800 0.010 0.000 1.127 328 F CA -0.144 57.880 58.000 0.040 0.000 0.975 328 F CB 2.233 41.253 39.000 0.033 0.000 1.146 328 F HN 0.560 nan 8.300 nan 0.000 0.444 329 T N 1.806 116.418 114.554 0.097 0.000 2.696 329 T HA 0.839 5.188 4.350 -0.002 0.000 0.291 329 T C -0.657 173.928 174.700 -0.191 0.000 1.095 329 T CA 0.197 62.282 62.100 -0.025 0.000 1.026 329 T CB 1.191 70.031 68.868 -0.047 0.000 1.390 329 T HN 1.520 nan 8.240 nan 0.000 0.513 330 A N -0.829 121.816 122.820 -0.293 0.000 5.551 330 A HA 0.146 4.465 4.320 -0.002 0.000 0.463 330 A C 1.360 178.808 177.584 -0.227 0.000 1.540 330 A CA 0.876 52.658 52.037 -0.424 0.000 0.523 330 A CB -1.937 16.529 19.000 -0.890 0.000 2.585 330 A HN 2.029 nan 8.150 nan 0.000 0.451 331 G N -0.814 107.865 108.800 -0.202 0.000 2.574 331 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.220 331 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.220 331 G C 1.408 176.218 174.900 -0.149 0.000 1.173 331 G CA 1.985 46.999 45.100 -0.143 0.000 0.772 331 G HN 1.103 nan 8.290 nan 0.000 0.585 332 I N 0.923 121.367 120.570 -0.210 0.000 2.193 332 I HA 0.016 4.185 4.170 -0.002 0.000 0.240 332 I C 3.103 179.160 176.117 -0.099 0.000 1.084 332 I CA 0.951 62.117 61.300 -0.222 0.000 1.365 332 I CB -0.650 37.111 38.000 -0.398 0.000 1.064 332 I HN 0.229 nan 8.210 nan 0.000 0.410 333 G N 0.272 109.049 108.800 -0.039 0.000 2.470 333 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.220 333 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.220 333 G C 1.513 176.432 174.900 0.031 0.000 1.121 333 G CA 0.640 45.782 45.100 0.070 0.000 0.766 333 G HN 0.443 nan 8.290 nan 0.000 0.553 334 E N -0.028 120.159 120.200 -0.021 0.000 2.201 334 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 334 E C 1.601 178.187 176.600 -0.024 0.000 0.957 334 E CA 0.264 56.657 56.400 -0.012 0.000 0.858 334 E CB 0.175 29.860 29.700 -0.026 0.000 0.816 334 E HN 0.316 nan 8.360 nan 0.000 0.475 335 N N 0.131 118.807 118.700 -0.040 0.000 2.220 335 N HA -0.002 4.736 4.740 -0.002 0.000 0.195 335 N C 0.124 175.612 175.510 -0.036 0.000 1.123 335 N CA 0.178 53.208 53.050 -0.035 0.000 0.874 335 N CB 1.215 39.681 38.487 -0.035 0.000 0.995 335 N HN -0.145 nan 8.380 nan 0.000 0.498 336 S N 0.790 116.461 115.700 -0.048 0.000 2.567 336 S HA 0.508 4.976 4.470 -0.002 0.000 0.262 336 S C 0.992 175.559 174.600 -0.054 0.000 1.237 336 S CA -0.627 57.548 58.200 -0.042 0.000 1.093 336 S CB 0.373 63.550 63.200 -0.039 0.000 1.095 336 S HN 0.270 nan 8.310 nan 0.000 0.489 337 A N 3.373 126.166 122.820 -0.046 0.000 2.070 337 A HA -0.005 4.314 4.320 -0.002 0.000 0.220 337 A C 2.358 179.914 177.584 -0.047 0.000 1.159 337 A CA 1.710 53.713 52.037 -0.057 0.000 0.656 337 A CB -0.821 18.157 19.000 -0.037 0.000 0.800 337 A HN 0.830 nan 8.150 nan 0.000 0.453 338 S N 0.119 115.806 115.700 -0.022 0.000 2.343 338 S HA -0.131 4.338 4.470 -0.002 0.000 0.219 338 S C 1.878 176.485 174.600 0.012 0.000 1.033 338 S CA 1.578 59.778 58.200 0.000 0.000 1.014 338 S CB -0.470 62.740 63.200 0.016 0.000 0.915 338 S HN 0.514 nan 8.310 nan 0.000 0.435 339 I N 0.799 121.383 120.570 0.023 0.000 2.439 339 I HA -0.045 4.124 4.170 -0.002 0.000 0.251 339 I C 2.919 179.038 176.117 0.003 0.000 1.139 339 I CA 0.690 62.033 61.300 0.073 0.000 1.438 339 I CB -0.386 37.692 38.000 0.130 0.000 1.085 339 I HN 0.260 nan 8.210 nan 0.000 0.427 340 R N 0.831 121.259 120.500 -0.121 0.000 2.105 340 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 340 R C 2.337 178.519 176.300 -0.197 0.000 1.135 340 R CA 1.094 57.002 56.100 -0.319 0.000 0.967 340 R CB -0.157 29.901 30.300 -0.402 0.000 0.861 340 R HN 0.209 nan 8.270 nan 0.000 0.442 341 K N 0.754 121.098 120.400 -0.094 0.000 2.025 341 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 341 K C 2.052 178.651 176.600 -0.002 0.000 1.049 341 K CA 1.196 57.457 56.287 -0.043 0.000 0.933 341 K CB -0.123 32.364 32.500 -0.021 0.000 0.714 341 K HN 0.173 nan 8.250 nan 0.000 0.438 342 R N 0.372 120.888 120.500 0.027 0.000 2.096 342 R HA -0.118 4.221 4.340 -0.002 0.000 0.240 342 R C 2.447 178.795 176.300 0.079 0.000 1.139 342 R CA 1.577 57.718 56.100 0.068 0.000 0.952 342 R CB -0.496 29.872 30.300 0.113 0.000 0.854 342 R HN 0.231 nan 8.270 nan 0.000 0.436 343 I N 0.741 121.352 120.570 0.069 0.000 2.163 343 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 343 I C 2.188 178.354 176.117 0.081 0.000 1.081 343 I CA 1.333 62.686 61.300 0.089 0.000 1.353 343 I CB -0.275 37.790 38.000 0.108 0.000 1.054 343 I HN 0.114 nan 8.210 nan 0.000 0.407 344 L N 0.058 121.303 121.223 0.038 0.000 2.395 344 L HA 0.010 4.349 4.340 -0.002 0.000 0.218 344 L C 0.834 177.728 176.870 0.040 0.000 1.130 344 L CA 0.260 55.131 54.840 0.052 0.000 0.826 344 L CB -0.698 41.370 42.059 0.015 0.000 0.941 344 L HN 0.168 nan 8.230 nan 0.000 0.451 345 T N 0.473 115.047 114.554 0.034 0.000 2.919 345 T HA 0.335 4.684 4.350 -0.002 0.000 0.302 345 T C 0.989 175.714 174.700 0.042 0.000 1.031 345 T CA 0.597 62.717 62.100 0.032 0.000 1.127 345 T CB 1.015 69.901 68.868 0.030 0.000 0.952 345 T HN 0.495 nan 8.240 nan 0.000 0.540 346 G N 2.178 110.998 108.800 0.034 0.000 2.256 346 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.272 346 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.272 346 G C 0.268 175.189 174.900 0.035 0.000 1.076 346 G CA -0.196 44.926 45.100 0.036 0.000 0.882 346 G HN 0.713 nan 8.290 nan 0.000 0.497 347 L N 0.140 121.382 121.223 0.031 0.000 3.429 347 L HA 0.183 4.522 4.340 -0.002 0.000 0.311 347 L C 1.765 178.648 176.870 0.021 0.000 1.274 347 L CA 0.389 55.245 54.840 0.027 0.000 1.037 347 L CB 0.237 42.317 42.059 0.035 0.000 1.433 347 L HN 0.361 nan 8.230 nan 0.000 0.614 348 D N -0.029 120.383 120.400 0.019 0.000 2.219 348 D HA -0.132 4.507 4.640 -0.002 0.000 0.205 348 D C 1.798 178.106 176.300 0.012 0.000 0.970 348 D CA 1.173 55.182 54.000 0.015 0.000 0.851 348 D CB -0.058 40.751 40.800 0.014 0.000 0.943 348 D HN 0.257 nan 8.370 nan 0.000 0.488 349 G N 1.662 110.469 108.800 0.012 0.000 2.448 349 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.219 349 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.219 349 G C 1.690 176.595 174.900 0.008 0.000 1.127 349 G CA 0.893 45.999 45.100 0.010 0.000 0.766 349 G HN 0.561 nan 8.290 nan 0.000 0.552 350 I N -3.594 116.981 120.570 0.009 0.000 3.889 350 I HA 0.576 4.745 4.170 -0.002 0.000 0.332 350 I C 1.189 177.310 176.117 0.007 0.000 1.493 350 I CA 0.108 61.412 61.300 0.007 0.000 1.158 350 I CB 0.201 38.205 38.000 0.006 0.000 1.117 350 I HN 0.111 nan 8.210 nan 0.000 0.411 351 G N 1.895 110.699 108.800 0.007 0.000 2.143 351 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.249 351 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.249 351 G C -0.087 174.816 174.900 0.004 0.000 0.981 351 G CA -0.063 45.039 45.100 0.004 0.000 0.665 351 G HN 0.360 nan 8.290 nan 0.000 0.528 352 I N 0.533 121.109 120.570 0.011 0.000 2.359 352 I HA 0.596 4.765 4.170 -0.002 0.000 0.294 352 I C 0.359 176.487 176.117 0.019 0.000 0.987 352 I CA -0.408 60.902 61.300 0.017 0.000 1.225 352 I CB 1.465 39.484 38.000 0.033 0.000 1.366 352 I HN 0.023 nan 8.210 nan 0.000 0.466 353 K N 6.812 127.222 120.400 0.016 0.000 2.542 353 K HA 0.626 4.945 4.320 -0.002 0.000 0.259 353 K C -1.277 175.333 176.600 0.016 0.000 0.932 353 K CA -0.619 55.678 56.287 0.016 0.000 0.820 353 K CB 3.457 35.965 32.500 0.013 0.000 1.345 353 K HN 0.608 nan 8.250 nan 0.000 0.432 354 I N -1.316 119.262 120.570 0.014 0.000 2.608 354 I HA 0.403 4.572 4.170 -0.002 0.000 0.295 354 I C -0.474 175.650 176.117 0.011 0.000 1.049 354 I CA -0.763 60.545 61.300 0.013 0.000 1.063 354 I CB 2.133 40.134 38.000 0.001 0.000 1.248 354 I HN 0.414 nan 8.210 nan 0.000 0.424 355 D N 5.264 125.674 120.400 0.016 0.000 2.422 355 D HA 0.014 4.653 4.640 -0.002 0.000 0.227 355 D C 0.621 176.926 176.300 0.009 0.000 1.190 355 D CA 0.082 54.091 54.000 0.015 0.000 0.905 355 D CB 0.862 41.675 40.800 0.022 0.000 1.034 355 D HN 0.618 nan 8.370 nan 0.000 0.507 356 D N 2.780 123.183 120.400 0.005 0.000 2.244 356 D HA -0.209 4.430 4.640 -0.002 0.000 0.197 356 D C 1.293 177.594 176.300 0.002 0.000 1.006 356 D CA 1.131 55.131 54.000 0.000 0.000 0.888 356 D CB 0.606 41.407 40.800 0.001 0.000 0.912 356 D HN 0.582 nan 8.370 nan 0.000 0.452 357 E N 0.547 120.750 120.200 0.006 0.000 2.028 357 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 357 E C 2.121 178.727 176.600 0.009 0.000 0.984 357 E CA 0.582 56.986 56.400 0.007 0.000 0.800 357 E CB -0.165 29.541 29.700 0.009 0.000 0.758 357 E HN 0.380 nan 8.360 nan 0.000 0.448 358 K N 1.073 121.482 120.400 0.014 0.000 2.209 358 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 358 K C 1.874 178.483 176.600 0.015 0.000 1.048 358 K CA 1.100 57.399 56.287 0.020 0.000 0.940 358 K CB -0.189 32.331 32.500 0.033 0.000 0.729 358 K HN -0.021 nan 8.250 nan 0.000 0.451 359 N N 1.911 120.614 118.700 0.006 0.000 2.309 359 N HA -0.135 4.604 4.740 -0.002 0.000 0.182 359 N C 1.140 176.642 175.510 -0.013 0.000 1.018 359 N CA 1.266 54.310 53.050 -0.010 0.000 0.876 359 N CB 0.131 38.603 38.487 -0.024 0.000 0.972 359 N HN 0.156 nan 8.380 nan 0.000 0.434 360 K N -0.188 120.208 120.400 -0.006 0.000 2.148 360 K HA -0.005 4.314 4.320 -0.002 0.000 0.204 360 K C 0.331 176.928 176.600 -0.005 0.000 1.050 360 K CA 0.282 56.565 56.287 -0.006 0.000 0.942 360 K CB 0.034 32.532 32.500 -0.003 0.000 0.724 360 K HN 0.160 nan 8.250 nan 0.000 0.446 361 I N 2.405 122.975 120.570 0.001 0.000 2.845 361 I HA -0.095 4.074 4.170 -0.002 0.000 0.296 361 I C 0.564 176.681 176.117 0.000 0.000 1.216 361 I CA 0.788 62.090 61.300 0.003 0.000 1.438 361 I CB -0.200 37.806 38.000 0.010 0.000 1.342 361 I HN 0.190 nan 8.210 nan 0.000 0.577 362 R N 3.442 123.941 120.500 -0.001 0.000 2.711 362 R HA 0.509 4.848 4.340 -0.002 0.000 0.284 362 R C 0.035 176.334 176.300 -0.002 0.000 0.968 362 R CA -0.266 55.832 56.100 -0.005 0.000 0.924 362 R CB 1.701 31.996 30.300 -0.009 0.000 1.162 362 R HN 0.876 nan 8.270 nan 0.000 0.465 363 G N 2.987 111.786 108.800 -0.002 0.000 2.220 363 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.248 363 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.248 363 G C -0.691 174.212 174.900 0.005 0.000 0.791 363 G CA 1.080 46.179 45.100 -0.000 0.000 1.197 363 G HN 0.676 nan 8.290 nan 0.000 0.336 364 Q N -0.088 119.720 119.800 0.014 0.000 2.844 364 Q HA 0.275 4.614 4.340 -0.002 0.000 0.230 364 Q C -0.729 175.283 176.000 0.021 0.000 1.005 364 Q CA -0.434 55.377 55.803 0.014 0.000 1.020 364 Q CB 0.405 29.149 28.738 0.010 0.000 1.920 364 Q HN 0.518 nan 8.270 nan 0.000 0.488 365 E N 3.464 123.671 120.200 0.010 0.000 2.081 365 E HA 0.364 4.713 4.350 -0.002 0.000 0.270 365 E C -0.651 175.949 176.600 0.001 0.000 1.180 365 E CA 0.117 56.517 56.400 -0.000 0.000 0.926 365 E CB 0.340 30.017 29.700 -0.039 0.000 1.035 365 E HN 0.506 nan 8.360 nan 0.000 0.418 366 I N 2.310 122.906 120.570 0.044 0.000 2.969 366 I HA 0.210 4.379 4.170 -0.002 0.000 0.307 366 I C -1.216 174.994 176.117 0.155 0.000 1.149 366 I CA -0.866 60.472 61.300 0.063 0.000 1.008 366 I CB 2.093 40.126 38.000 0.056 0.000 1.232 366 I HN 0.237 nan 8.210 nan 0.000 0.435 367 D N 6.602 127.112 120.400 0.184 0.000 2.500 367 D HA 0.204 4.843 4.640 -0.002 0.000 0.219 367 D C 0.921 177.333 176.300 0.186 0.000 1.137 367 D CA -0.415 53.785 54.000 0.334 0.000 0.946 367 D CB 0.394 41.410 40.800 0.359 0.000 1.022 367 D HN 0.499 nan 8.370 nan 0.000 0.518 368 I N 0.617 121.279 120.570 0.153 0.000 3.555 368 I HA 0.057 4.225 4.170 -0.002 0.000 0.304 368 I C 0.308 176.461 176.117 0.060 0.000 1.246 368 I CA -0.388 60.963 61.300 0.084 0.000 1.220 368 I CB -0.594 37.440 38.000 0.056 0.000 1.001 368 I HN 0.076 nan 8.210 nan 0.000 0.513 369 S N 0.671 116.410 115.700 0.065 0.000 2.693 369 S HA 0.486 4.955 4.470 -0.002 0.000 0.276 369 S C 0.562 175.184 174.600 0.037 0.000 1.192 369 S CA -0.147 58.074 58.200 0.035 0.000 0.994 369 S CB 1.191 64.394 63.200 0.005 0.000 1.012 369 S HN 0.458 nan 8.310 nan 0.000 0.550 370 T N -1.600 112.969 114.554 0.025 0.000 2.849 370 T HA 0.399 4.748 4.350 -0.002 0.000 0.284 370 T C -1.688 173.028 174.700 0.027 0.000 1.004 370 T CA -1.607 60.507 62.100 0.025 0.000 1.021 370 T CB 0.563 69.442 68.868 0.018 0.000 1.013 370 T HN 0.528 nan 8.240 nan 0.000 0.527 371 P HA 0.016 nan 4.420 nan 0.000 0.233 371 P C 0.640 177.954 177.300 0.023 0.000 1.167 371 P CA 0.726 63.843 63.100 0.029 0.000 0.770 371 P CB 0.116 31.833 31.700 0.027 0.000 0.837 372 D N -0.644 119.767 120.400 0.019 0.000 2.379 372 D HA 0.081 4.719 4.640 -0.002 0.000 0.208 372 D C 0.627 176.935 176.300 0.012 0.000 1.065 372 D CA -0.204 53.805 54.000 0.015 0.000 0.848 372 D CB -0.257 40.551 40.800 0.013 0.000 0.949 372 D HN -0.034 nan 8.370 nan 0.000 0.509 373 A N 1.239 124.066 122.820 0.012 0.000 2.524 373 A HA 0.090 4.409 4.320 -0.002 0.000 0.250 373 A C 1.295 178.880 177.584 0.002 0.000 1.078 373 A CA -0.220 51.820 52.037 0.006 0.000 0.761 373 A CB 0.697 19.698 19.000 0.002 0.000 1.012 373 A HN -0.024 nan 8.150 nan 0.000 0.500 374 K N 1.694 122.094 120.400 0.000 0.000 2.097 374 K HA -0.026 4.292 4.320 -0.002 0.000 0.206 374 K C 0.278 176.871 176.600 -0.012 0.000 1.049 374 K CA 1.322 57.609 56.287 -0.001 0.000 0.933 374 K CB -0.081 32.420 32.500 0.001 0.000 0.717 374 K HN 0.528 nan 8.250 nan 0.000 0.442 375 V N 2.759 122.658 119.914 -0.024 0.000 2.435 375 V HA 0.352 4.471 4.120 -0.002 0.000 0.290 375 V C -0.079 175.957 176.094 -0.096 0.000 1.030 375 V CA -1.106 61.162 62.300 -0.054 0.000 0.881 375 V CB 1.559 33.355 31.823 -0.044 0.000 0.983 375 V HN 0.099 nan 8.190 nan 0.000 0.445 376 R N 2.762 123.152 120.500 -0.183 0.000 2.539 376 R HA 0.543 4.882 4.340 -0.002 0.000 0.275 376 R C -0.851 175.159 176.300 -0.484 0.000 1.077 376 R CA -0.412 55.488 56.100 -0.332 0.000 1.097 376 R CB 1.372 31.364 30.300 -0.513 0.000 1.018 376 R HN 0.492 nan 8.270 nan 0.000 0.483 377 V N 4.641 124.329 119.914 -0.377 0.000 2.357 377 V HA 0.294 4.413 4.120 -0.002 0.000 0.281 377 V C -0.748 175.322 176.094 -0.040 0.000 1.015 377 V CA -0.686 61.500 62.300 -0.190 0.000 0.827 377 V CB 0.542 32.397 31.823 0.053 0.000 1.018 377 V HN 0.431 nan 8.190 nan 0.000 0.432 378 F N 3.026 123.051 119.950 0.126 0.000 2.377 378 F HA 0.648 5.174 4.527 -0.002 0.000 0.328 378 F C 0.353 176.244 175.800 0.152 0.000 1.094 378 F CA -1.420 56.643 58.000 0.104 0.000 1.093 378 F CB 1.511 40.546 39.000 0.059 0.000 1.214 378 F HN 0.122 nan 8.300 nan 0.000 0.518 379 V N 4.429 124.539 119.914 0.326 0.000 2.325 379 V HA 0.383 4.502 4.120 -0.002 0.000 0.280 379 V C -0.266 175.918 176.094 0.150 0.000 1.016 379 V CA -0.465 61.972 62.300 0.228 0.000 0.818 379 V CB 0.783 32.698 31.823 0.154 0.000 1.019 379 V HN 0.522 nan 8.190 nan 0.000 0.434 380 I N 6.973 127.626 120.570 0.138 0.000 2.389 380 I HA 0.415 4.584 4.170 -0.002 0.000 0.288 380 I C -2.534 173.632 176.117 0.082 0.000 0.999 380 I CA -2.158 59.191 61.300 0.081 0.000 1.129 380 I CB 2.564 40.595 38.000 0.052 0.000 1.288 380 I HN 0.363 nan 8.210 nan 0.000 0.444 381 P HA 0.116 nan 4.420 nan 0.000 0.271 381 P C -0.606 176.774 177.300 0.133 0.000 1.216 381 P CA -0.089 63.050 63.100 0.065 0.000 0.771 381 P CB 0.604 32.332 31.700 0.047 0.000 0.864 382 T N 3.201 117.794 114.554 0.066 0.000 2.806 382 T HA 0.212 4.560 4.350 -0.002 0.000 0.290 382 T C 0.275 174.907 174.700 -0.113 0.000 0.966 382 T CA -0.094 62.036 62.100 0.050 0.000 1.060 382 T CB -0.130 68.735 68.868 -0.005 0.000 0.927 382 T HN 0.244 nan 8.240 nan 0.000 0.485 383 N N 2.615 121.085 118.700 -0.383 0.000 2.707 383 N HA 0.133 4.872 4.740 -0.002 0.000 0.235 383 N C 0.797 176.027 175.510 -0.466 0.000 1.028 383 N CA -0.348 52.488 53.050 -0.357 0.000 0.906 383 N CB 1.238 39.551 38.487 -0.290 0.000 1.131 383 N HN 0.562 nan 8.380 nan 0.000 0.509 384 E N 2.270 122.306 120.200 -0.274 0.000 2.033 384 E HA -0.206 4.143 4.350 -0.002 0.000 0.199 384 E C 0.753 177.233 176.600 -0.201 0.000 1.011 384 E CA 1.825 58.093 56.400 -0.219 0.000 0.815 384 E CB 0.236 29.865 29.700 -0.119 0.000 0.755 384 E HN 0.544 nan 8.360 nan 0.000 0.451 385 E N -0.087 120.018 120.200 -0.157 0.000 2.130 385 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 385 E C 1.923 178.445 176.600 -0.129 0.000 0.998 385 E CA 1.042 57.367 56.400 -0.125 0.000 0.806 385 E CB -0.386 29.256 29.700 -0.097 0.000 0.738 385 E HN 0.255 nan 8.360 nan 0.000 0.459 386 L N 0.039 121.161 121.223 -0.168 0.000 2.141 386 L HA 0.021 4.360 4.340 -0.002 0.000 0.209 386 L C 1.966 178.747 176.870 -0.148 0.000 1.094 386 L CA 1.755 56.512 54.840 -0.139 0.000 0.763 386 L CB -0.665 41.313 42.059 -0.134 0.000 0.908 386 L HN 0.105 nan 8.230 nan 0.000 0.437 387 A N -0.202 122.454 122.820 -0.273 0.000 1.873 387 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 387 A C 2.060 179.588 177.584 -0.094 0.000 1.186 387 A CA 1.701 53.625 52.037 -0.188 0.000 0.616 387 A CB -0.674 18.158 19.000 -0.281 0.000 0.823 387 A HN 0.392 nan 8.150 nan 0.000 0.442 388 I N 0.171 120.674 120.570 -0.111 0.000 2.454 388 I HA -0.202 3.967 4.170 -0.002 0.000 0.254 388 I C 2.754 178.831 176.117 -0.067 0.000 1.156 388 I CA 1.311 62.557 61.300 -0.089 0.000 1.433 388 I CB -1.752 36.188 38.000 -0.101 0.000 1.082 388 I HN 0.354 nan 8.210 nan 0.000 0.432 389 A N 1.216 124.001 122.820 -0.059 0.000 1.872 389 A HA -0.138 4.180 4.320 -0.002 0.000 0.214 389 A C 2.494 180.067 177.584 -0.017 0.000 1.187 389 A CA 0.877 52.892 52.037 -0.036 0.000 0.614 389 A CB -0.466 18.517 19.000 -0.030 0.000 0.826 389 A HN 0.269 nan 8.150 nan 0.000 0.442 390 R N -0.421 120.077 120.500 -0.004 0.000 2.083 390 R HA -0.138 4.200 4.340 -0.002 0.000 0.237 390 R C 2.087 178.393 176.300 0.010 0.000 1.137 390 R CA 1.427 57.537 56.100 0.018 0.000 0.951 390 R CB -0.389 29.942 30.300 0.052 0.000 0.851 390 R HN 0.478 nan 8.270 nan 0.000 0.434 391 E N 0.239 120.437 120.200 -0.002 0.000 2.023 391 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 391 E C 2.098 178.692 176.600 -0.010 0.000 1.003 391 E CA 1.686 58.082 56.400 -0.005 0.000 0.809 391 E CB -0.485 29.200 29.700 -0.026 0.000 0.755 391 E HN 0.269 nan 8.360 nan 0.000 0.449 392 T N 1.523 116.062 114.554 -0.025 0.000 2.737 392 T HA -0.196 4.153 4.350 -0.002 0.000 0.269 392 T C 1.879 176.575 174.700 -0.006 0.000 1.040 392 T CA 1.774 63.861 62.100 -0.023 0.000 1.142 392 T CB -0.068 68.781 68.868 -0.031 0.000 0.861 392 T HN 0.163 nan 8.240 nan 0.000 0.456 393 K N 0.978 121.377 120.400 -0.002 0.000 1.984 393 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 393 K C 2.404 179.011 176.600 0.012 0.000 1.046 393 K CA 1.607 57.898 56.287 0.006 0.000 0.934 393 K CB -0.189 32.315 32.500 0.007 0.000 0.717 393 K HN 0.408 nan 8.250 nan 0.000 0.438 394 E N 0.434 120.644 120.200 0.016 0.000 2.086 394 E HA -0.241 4.107 4.350 -0.002 0.000 0.200 394 E C 1.923 178.538 176.600 0.025 0.000 1.012 394 E CA 1.697 58.111 56.400 0.023 0.000 0.812 394 E CB -0.011 29.707 29.700 0.030 0.000 0.743 394 E HN 0.266 nan 8.360 nan 0.000 0.453 395 I N 0.748 121.332 120.570 0.023 0.000 2.110 395 I HA -0.215 3.954 4.170 -0.002 0.000 0.236 395 I C 2.633 178.765 176.117 0.025 0.000 1.068 395 I CA 0.793 62.110 61.300 0.028 0.000 1.333 395 I CB -1.390 36.625 38.000 0.025 0.000 1.054 395 I HN 0.116 nan 8.210 nan 0.000 0.402 396 V N 0.830 120.755 119.914 0.019 0.000 2.453 396 V HA -0.291 3.828 4.120 -0.002 0.000 0.252 396 V C 2.516 178.620 176.094 0.018 0.000 1.068 396 V CA 1.834 64.144 62.300 0.018 0.000 1.070 396 V CB -0.652 31.179 31.823 0.013 0.000 0.664 396 V HN 0.420 nan 8.190 nan 0.000 0.461 397 E N 0.201 120.412 120.200 0.017 0.000 2.001 397 E HA -0.103 4.245 4.350 -0.002 0.000 0.193 397 E C 1.453 178.065 176.600 0.019 0.000 0.994 397 E CA 1.274 57.684 56.400 0.016 0.000 0.815 397 E CB -0.219 29.490 29.700 0.016 0.000 0.770 397 E HN 0.785 nan 8.360 nan 0.000 0.453 398 T N 0.000 114.568 114.554 0.023 0.000 3.816 398 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 398 T CA 0.000 62.115 62.100 0.025 0.000 1.349 398 T CB 0.000 68.886 68.868 0.030 0.000 0.612 398 T HN 0.000 nan 8.240 nan 0.000 0.658