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 1vjz_1_A DATA FIRST_RESID 5 DATA SEQUENCE IPRWRGFNLL EAFSIKSTGN FKEEDFLWXA QWDFNFVRIP XCHLLWSDRG DATA SEQUENCE NPFIIREDFF EKIDRVIFWG EKYGIHICIS LHRAPGYSVN KEVEEKTNLW DATA SEQUENCE KDETAQEAFI HHWSFIARRY KGISSTHLSF NLINEPPFPD PQIXSVEDHN DATA SEQUENCE SLIKRTITEI RKIDPERLII IDGLGYGNIP VDDLTIENTV QSCRGYIPFS DATA SEQUENCE VTHYKAEWVD SKDFPVPEWP NGWHFGEYWN REKLLEHYLT WIKLRQKGIE DATA SEQUENCE VFCGEXGAYN KTPHDVVLKW LEDLLEIFKT LNIGFALWNF RGPFGILDSE DATA SEQUENCE RKDVEYEEWY GHKLDRKXLE LLRKY 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.016 176.117 -0.168 0.000 1.063 5 I CA 0.000 61.222 61.300 -0.129 0.000 1.566 5 I CB 0.000 37.911 38.000 -0.148 0.000 1.214 6 P HA 0.337 nan 4.420 nan 0.000 0.271 6 P C -0.594 176.596 177.300 -0.182 0.000 1.218 6 P CA -0.393 62.651 63.100 -0.094 0.000 0.780 6 P CB 0.535 32.229 31.700 -0.009 0.000 0.901 7 R N 1.845 122.241 120.500 -0.174 0.000 2.523 7 R HA -0.048 4.293 4.340 0.002 0.000 0.281 7 R C -0.489 175.752 176.300 -0.099 0.000 0.969 7 R CA 0.100 56.074 56.100 -0.210 0.000 1.093 7 R CB 0.142 30.377 30.300 -0.108 0.000 0.917 7 R HN 0.418 nan 8.270 nan 0.000 0.408 8 W N 4.851 125.991 121.300 -0.267 0.000 2.304 8 W HA 0.240 4.901 4.660 0.002 0.000 0.313 8 W C 0.132 176.447 176.519 -0.340 0.000 1.323 8 W CA -0.316 56.837 57.345 -0.320 0.000 1.223 8 W CB 0.398 29.352 29.460 -0.843 0.000 1.237 8 W HN 0.479 nan 8.180 nan 0.000 0.535 9 R N 2.083 122.567 120.500 -0.026 0.000 2.502 9 R HA 0.690 5.031 4.340 0.002 0.000 0.298 9 R C 0.347 176.685 176.300 0.062 0.000 1.018 9 R CA -0.460 55.374 56.100 -0.444 0.000 0.899 9 R CB 1.921 32.005 30.300 -0.360 0.000 1.181 9 R HN 0.670 nan 8.270 nan 0.000 0.444 10 G N 1.994 110.742 108.800 -0.087 0.000 2.586 10 G HA2 0.368 4.329 3.960 0.002 0.000 0.105 10 G HA3 0.368 4.329 3.960 0.002 0.000 0.105 10 G C -1.689 172.888 174.900 -0.538 0.000 1.129 10 G CA -0.441 44.586 45.100 -0.122 0.000 1.127 10 G HN 0.272 nan 8.290 nan 0.000 0.532 11 F N 0.355 120.443 119.950 0.229 0.000 2.662 11 F HA 0.521 5.049 4.527 0.002 0.000 0.312 11 F C -0.123 175.775 175.800 0.165 0.000 1.113 11 F CA -0.990 57.117 58.000 0.178 0.000 0.951 11 F CB 2.037 41.075 39.000 0.064 0.000 1.344 11 F HN 0.196 nan 8.300 nan 0.000 0.462 12 N N 1.816 120.718 118.700 0.337 0.000 2.479 12 N HA 0.556 5.297 4.740 0.002 0.000 0.285 12 N C -1.400 174.117 175.510 0.011 0.000 1.075 12 N CA -0.424 52.724 53.050 0.162 0.000 0.967 12 N CB 1.635 40.183 38.487 0.102 0.000 1.137 12 N HN 0.353 nan 8.380 nan 0.000 0.472 13 L N 2.353 123.597 121.223 0.034 0.000 2.317 13 L HA 0.349 4.691 4.340 0.002 0.000 0.281 13 L C 0.478 177.421 176.870 0.121 0.000 1.024 13 L CA -0.575 54.310 54.840 0.074 0.000 0.810 13 L CB 1.527 43.707 42.059 0.202 0.000 1.240 13 L HN 0.348 nan 8.230 nan 0.000 0.427 14 L N 1.840 123.024 121.223 -0.065 0.000 2.769 14 L HA 0.187 4.529 4.340 0.002 0.000 0.240 14 L C 1.395 178.201 176.870 -0.106 0.000 1.163 14 L CA 0.472 55.224 54.840 -0.146 0.000 0.962 14 L CB -0.140 41.633 42.059 -0.477 0.000 1.258 14 L HN 0.511 nan 8.230 nan 0.000 0.513 15 E N 0.246 120.225 120.200 -0.368 0.000 2.478 15 E HA 0.064 4.415 4.350 0.002 0.000 0.198 15 E C 1.522 177.871 176.600 -0.418 0.000 1.046 15 E CA 0.722 56.723 56.400 -0.664 0.000 0.870 15 E CB 0.065 28.975 29.700 -1.317 0.000 0.818 15 E HN 0.326 nan 8.360 nan 0.000 0.527 16 A N -0.680 122.152 122.820 0.020 0.000 2.631 16 A HA 0.215 4.536 4.320 0.002 0.000 0.294 16 A C 0.929 178.677 177.584 0.275 0.000 1.156 16 A CA -0.535 51.685 52.037 0.306 0.000 0.963 16 A CB -0.464 18.913 19.000 0.629 0.000 1.202 16 A HN 0.304 nan 8.150 nan 0.000 0.523 17 F N 0.711 120.686 119.950 0.042 0.000 2.335 17 F HA 0.257 4.786 4.527 0.003 0.000 0.296 17 F C 0.861 176.651 175.800 -0.018 0.000 1.091 17 F CA 1.125 59.129 58.000 0.006 0.000 1.399 17 F CB 0.221 39.170 39.000 -0.085 0.000 1.067 17 F HN 0.227 nan 8.300 nan 0.000 0.520 18 S N -0.552 115.074 115.700 -0.123 0.000 2.599 18 S HA 0.299 4.770 4.470 0.002 0.000 0.294 18 S C 0.642 175.159 174.600 -0.138 0.000 1.094 18 S CA -0.592 57.482 58.200 -0.210 0.000 0.931 18 S CB 1.269 64.466 63.200 -0.005 0.000 1.093 18 S HN 0.265 nan 8.310 nan 0.000 0.488 19 I N 2.366 122.838 120.570 -0.163 0.000 2.423 19 I HA -0.062 4.109 4.170 0.002 0.000 0.254 19 I C 1.711 177.770 176.117 -0.097 0.000 1.151 19 I CA 1.634 62.839 61.300 -0.158 0.000 1.421 19 I CB -0.073 37.831 38.000 -0.159 0.000 1.079 19 I HN 0.679 nan 8.210 nan 0.000 0.431 20 K N 0.107 120.473 120.400 -0.057 0.000 2.404 20 K HA 0.206 4.527 4.320 0.002 0.000 0.194 20 K C 0.675 177.271 176.600 -0.007 0.000 1.023 20 K CA -0.016 56.255 56.287 -0.027 0.000 1.094 20 K CB 0.056 32.548 32.500 -0.013 0.000 0.841 20 K HN 0.218 nan 8.250 nan 0.000 0.523 21 S N 1.359 117.059 115.700 -0.001 0.000 2.585 21 S HA 0.010 4.481 4.470 0.002 0.000 0.273 21 S C 1.419 176.036 174.600 0.029 0.000 1.339 21 S CA -0.163 58.045 58.200 0.014 0.000 1.028 21 S CB 1.215 64.436 63.200 0.036 0.000 0.906 21 S HN 0.395 nan 8.310 nan 0.000 0.528 22 T N -1.562 112.994 114.554 0.002 0.000 3.044 22 T HA 0.334 4.685 4.350 0.002 0.000 0.250 22 T C 1.410 176.137 174.700 0.044 0.000 1.081 22 T CA 0.371 62.486 62.100 0.026 0.000 1.040 22 T CB -0.201 68.662 68.868 -0.008 0.000 0.962 22 T HN 1.199 nan 8.240 nan 0.000 0.506 23 G N 2.135 110.926 108.800 -0.014 0.000 2.155 23 G HA2 -0.243 3.718 3.960 0.002 0.000 0.257 23 G HA3 -0.243 3.718 3.960 0.002 0.000 0.257 23 G C -0.064 174.765 174.900 -0.117 0.000 0.983 23 G CA -0.087 44.985 45.100 -0.047 0.000 0.676 23 G HN 0.561 nan 8.290 nan 0.000 0.528 24 N N 0.688 119.291 118.700 -0.162 0.000 2.767 24 N HA 0.443 5.185 4.740 0.002 0.000 0.238 24 N C 0.015 175.499 175.510 -0.043 0.000 1.083 24 N CA -0.100 52.926 53.050 -0.039 0.000 0.964 24 N CB 0.000 38.486 38.487 -0.003 0.000 1.252 24 N HN 0.205 nan 8.380 nan 0.000 0.512 25 F N 0.989 121.028 119.950 0.148 0.000 2.459 25 F HA 0.155 4.683 4.527 0.002 0.000 0.346 25 F C 1.393 177.399 175.800 0.344 0.000 1.128 25 F CA -0.088 58.067 58.000 0.258 0.000 1.268 25 F CB 0.788 40.003 39.000 0.358 0.000 1.161 25 F HN -0.113 nan 8.300 nan 0.000 0.583 26 K N 2.437 123.043 120.400 0.344 0.000 2.253 26 K HA 0.083 4.404 4.320 0.002 0.000 0.277 26 K C 0.834 177.300 176.600 -0.223 0.000 1.053 26 K CA -0.178 56.132 56.287 0.040 0.000 0.892 26 K CB 1.261 33.714 32.500 -0.077 0.000 1.102 26 K HN 0.730 nan 8.250 nan 0.000 0.469 27 E N 2.118 121.871 120.200 -0.745 0.000 2.209 27 E HA -0.228 4.124 4.350 0.002 0.000 0.196 27 E C 0.333 176.421 176.600 -0.854 0.000 0.993 27 E CA 1.461 57.067 56.400 -1.323 0.000 0.819 27 E CB 0.425 29.198 29.700 -1.545 0.000 0.745 27 E HN 0.467 nan 8.360 nan 0.000 0.477 28 E N 0.750 120.477 120.200 -0.787 0.000 2.153 28 E HA -0.187 4.165 4.350 0.002 0.000 0.194 28 E C 1.600 177.456 176.600 -1.241 0.000 0.988 28 E CA 1.358 57.047 56.400 -1.184 0.000 0.811 28 E CB -0.079 28.768 29.700 -1.421 0.000 0.746 28 E HN 0.288 nan 8.360 nan 0.000 0.466 29 D N -0.359 119.577 120.400 -0.773 0.000 2.133 29 D HA -0.170 4.471 4.640 0.002 0.000 0.195 29 D C 1.522 177.239 176.300 -0.970 0.000 0.997 29 D CA 0.998 54.538 54.000 -0.767 0.000 0.840 29 D CB -0.254 40.148 40.800 -0.663 0.000 0.947 29 D HN 0.183 nan 8.370 nan 0.000 0.452 30 F N 0.150 119.593 119.950 -0.846 0.000 2.128 30 F HA -0.025 4.504 4.527 0.002 0.000 0.295 30 F C 2.251 177.449 175.800 -1.003 0.000 1.100 30 F CA 0.268 57.746 58.000 -0.871 0.000 1.260 30 F CB -0.694 37.711 39.000 -0.991 0.000 1.009 30 F HN -0.069 nan 8.300 nan 0.000 0.476 31 L N -0.713 119.893 121.223 -1.030 0.000 2.012 31 L HA -0.166 4.176 4.340 0.002 0.000 0.210 31 L C 1.031 177.760 176.870 -0.236 0.000 1.073 31 L CA 1.421 55.882 54.840 -0.632 0.000 0.748 31 L CB -0.525 41.210 42.059 -0.540 0.000 0.891 31 L HN -0.035 nan 8.230 nan 0.000 0.431 35 Q N -0.663 119.190 119.800 0.089 0.000 2.291 35 Q HA -0.132 4.210 4.340 0.002 0.000 0.206 35 Q C 0.775 176.865 176.000 0.150 0.000 0.976 35 Q CA 1.660 57.503 55.803 0.067 0.000 0.875 35 Q CB -0.235 28.506 28.738 0.005 0.000 0.927 35 Q HN 0.729 nan 8.270 nan 0.000 0.450 36 W N 1.559 123.016 121.300 0.263 0.000 3.330 36 W HA 0.220 4.882 4.660 0.002 0.000 0.348 36 W C -0.424 176.062 176.519 -0.056 0.000 1.205 36 W CA -0.270 57.188 57.345 0.190 0.000 1.841 36 W CB 0.065 29.761 29.460 0.394 0.000 1.084 36 W HN 0.269 nan 8.180 nan 0.000 0.665 37 D N -0.966 119.538 120.400 0.174 0.000 3.017 37 D HA -0.205 4.436 4.640 0.002 0.000 0.220 37 D C -0.298 175.942 176.300 -0.101 0.000 1.141 37 D CA 0.929 54.937 54.000 0.014 0.000 0.848 37 D CB -1.825 38.951 40.800 -0.040 0.000 1.102 37 D HN 0.089 nan 8.370 nan 0.000 0.427 38 F N 1.108 121.232 119.950 0.289 0.000 2.378 38 F HA 0.345 4.873 4.527 0.002 0.000 0.325 38 F C 1.875 177.798 175.800 0.205 0.000 1.097 38 F CA -0.540 57.617 58.000 0.263 0.000 1.079 38 F CB 0.571 39.810 39.000 0.399 0.000 1.240 38 F HN -0.136 nan 8.300 nan 0.000 0.519 39 N N 0.622 119.548 118.700 0.377 0.000 2.167 39 N HA 0.121 4.862 4.740 0.002 0.000 0.234 39 N C -1.076 174.610 175.510 0.293 0.000 1.312 39 N CA -0.069 53.157 53.050 0.293 0.000 0.861 39 N CB 0.095 38.735 38.487 0.255 0.000 1.217 39 N HN 0.408 nan 8.380 nan 0.000 0.504 40 F N 1.366 121.372 119.950 0.094 0.000 2.588 40 F HA 0.643 5.171 4.527 0.002 0.000 0.314 40 F C -1.469 174.331 175.800 0.001 0.000 1.134 40 F CA -0.952 57.017 58.000 -0.052 0.000 0.961 40 F CB 1.801 40.719 39.000 -0.137 0.000 1.239 40 F HN -0.014 nan 8.300 nan 0.000 0.448 41 V N 3.789 123.180 119.914 -0.871 0.000 2.789 41 V HA 0.706 4.828 4.120 0.002 0.000 0.311 41 V C -1.312 174.234 176.094 -0.914 0.000 1.073 41 V CA -0.895 61.017 62.300 -0.647 0.000 0.921 41 V CB 1.830 33.444 31.823 -0.349 0.000 1.009 41 V HN 1.026 nan 8.190 nan 0.000 0.426 42 R N 3.978 124.291 120.500 -0.312 0.000 2.532 42 R HA 0.722 5.064 4.340 0.002 0.000 0.295 42 R C -1.192 175.184 176.300 0.125 0.000 0.968 42 R CA -0.871 55.239 56.100 0.017 0.000 0.916 42 R CB 1.622 32.197 30.300 0.457 0.000 1.124 42 R HN 0.809 nan 8.270 nan 0.000 0.463 43 I N 6.811 127.486 120.570 0.174 0.000 2.502 43 I HA 0.297 4.469 4.170 0.002 0.000 0.276 43 I C -2.170 174.168 176.117 0.368 0.000 1.057 43 I CA -2.478 58.963 61.300 0.235 0.000 1.163 43 I CB 0.853 38.906 38.000 0.088 0.000 1.288 43 I HN 0.525 nan 8.210 nan 0.000 0.479 47 H N 3.853 122.404 119.070 -0.864 0.000 2.489 47 H HA -0.033 4.525 4.556 0.002 0.000 0.293 47 H C 1.302 175.734 175.328 -1.494 0.000 1.066 47 H CA 1.826 56.804 56.048 -1.783 0.000 1.305 47 H CB -0.082 28.951 29.762 -1.214 0.000 1.386 47 H HN 0.756 nan 8.280 nan 0.000 0.551 48 L N 0.637 121.016 121.223 -1.406 0.000 2.362 48 L HA -0.089 4.253 4.340 0.002 0.000 0.219 48 L C 2.672 179.100 176.870 -0.738 0.000 1.134 48 L CA 0.299 54.522 54.840 -1.029 0.000 0.807 48 L CB -0.306 41.334 42.059 -0.699 0.000 0.927 48 L HN 0.198 nan 8.230 nan 0.000 0.447 49 L N -0.912 119.848 121.223 -0.771 0.000 2.187 49 L HA -0.188 4.153 4.340 0.002 0.000 0.213 49 L C 1.922 178.406 176.870 -0.643 0.000 1.100 49 L CA 1.586 56.019 54.840 -0.680 0.000 0.765 49 L CB -0.407 41.154 42.059 -0.830 0.000 0.904 49 L HN 0.626 nan 8.230 nan 0.000 0.437 50 W N -3.792 117.136 121.300 -0.620 0.000 2.518 50 W HA 0.493 5.155 4.660 0.002 0.000 0.352 50 W C 0.522 176.962 176.519 -0.132 0.000 0.952 50 W CA -0.419 56.728 57.345 -0.331 0.000 1.624 50 W CB -0.236 29.096 29.460 -0.213 0.000 1.135 50 W HN -0.234 nan 8.180 nan 0.000 0.540 51 S N 0.203 115.644 115.700 -0.433 0.000 3.137 51 S HA 0.583 5.054 4.470 0.002 0.000 0.292 51 S C -1.699 172.755 174.600 -0.243 0.000 1.041 51 S CA -0.378 57.675 58.200 -0.246 0.000 0.956 51 S CB 1.356 64.381 63.200 -0.291 0.000 1.360 51 S HN 0.112 nan 8.310 nan 0.000 0.690 52 D N -1.073 119.215 120.400 -0.186 0.000 2.859 52 D HA 0.436 5.077 4.640 0.002 0.000 0.223 52 D C 0.606 176.834 176.300 -0.120 0.000 1.218 52 D CA -0.458 53.462 54.000 -0.135 0.000 0.850 52 D CB 1.167 41.940 40.800 -0.044 0.000 1.656 52 D HN 0.340 nan 8.370 nan 0.000 0.484 53 R N 1.848 122.275 120.500 -0.122 0.000 2.092 53 R HA 0.042 4.384 4.340 0.002 0.000 0.231 53 R C 1.822 178.100 176.300 -0.037 0.000 1.119 53 R CA 1.281 57.331 56.100 -0.084 0.000 0.970 53 R CB -0.067 30.181 30.300 -0.086 0.000 0.864 53 R HN 0.507 nan 8.270 nan 0.000 0.440 54 G N 0.905 109.689 108.800 -0.027 0.000 2.404 54 G HA2 -0.186 3.775 3.960 0.002 0.000 0.213 54 G HA3 -0.186 3.775 3.960 0.002 0.000 0.213 54 G C 0.567 175.479 174.900 0.020 0.000 1.189 54 G CA 0.113 45.211 45.100 -0.004 0.000 0.796 54 G HN 0.188 nan 8.290 nan 0.000 0.532 55 N N 0.605 119.324 118.700 0.030 0.000 2.564 55 N HA 0.314 5.055 4.740 0.002 0.000 0.248 55 N C -1.960 173.594 175.510 0.075 0.000 0.986 55 N CA -2.467 50.631 53.050 0.080 0.000 0.921 55 N CB 2.405 40.948 38.487 0.094 0.000 1.136 55 N HN -0.070 nan 8.380 nan 0.000 0.509 56 P HA 0.044 nan 4.420 nan 0.000 0.242 56 P C 0.458 177.736 177.300 -0.036 0.000 1.197 56 P CA 0.522 63.596 63.100 -0.043 0.000 0.765 56 P CB -0.046 31.527 31.700 -0.213 0.000 0.936 57 F N -0.505 119.494 119.950 0.081 0.000 2.776 57 F HA 0.130 4.658 4.527 0.002 0.000 0.300 57 F C 1.441 177.253 175.800 0.020 0.000 1.116 57 F CA -0.228 57.733 58.000 -0.064 0.000 1.375 57 F CB -0.190 38.624 39.000 -0.308 0.000 1.109 57 F HN -0.225 nan 8.300 nan 0.000 0.585 58 I N 2.490 123.187 120.570 0.212 0.000 2.618 58 I HA -0.028 4.144 4.170 0.002 0.000 0.284 58 I C 0.069 176.290 176.117 0.174 0.000 1.146 58 I CA 0.215 61.606 61.300 0.152 0.000 1.425 58 I CB -0.167 37.891 38.000 0.095 0.000 1.383 58 I HN -0.031 nan 8.210 nan 0.000 0.562 59 I N 7.038 127.667 120.570 0.099 0.000 2.468 59 I HA 0.300 4.471 4.170 0.002 0.000 0.285 59 I C 0.133 176.266 176.117 0.028 0.000 1.039 59 I CA -0.653 60.686 61.300 0.066 0.000 1.074 59 I CB 1.394 39.151 38.000 -0.406 0.000 1.228 59 I HN 0.393 nan 8.210 nan 0.000 0.436 60 R N 5.319 125.913 120.500 0.158 0.000 2.308 60 R HA 0.102 4.444 4.340 0.002 0.000 0.325 60 R C 1.130 177.546 176.300 0.194 0.000 1.161 60 R CA -0.187 56.000 56.100 0.146 0.000 1.022 60 R CB 0.592 30.990 30.300 0.164 0.000 1.091 60 R HN 0.688 nan 8.270 nan 0.000 0.497 61 E N 1.284 121.552 120.200 0.113 0.000 2.274 61 E HA -0.188 4.163 4.350 0.002 0.000 0.194 61 E C 0.162 176.948 176.600 0.310 0.000 0.996 61 E CA 0.812 57.337 56.400 0.210 0.000 0.840 61 E CB 0.170 30.000 29.700 0.216 0.000 0.772 61 E HN 0.407 nan 8.360 nan 0.000 0.491 62 D N 0.868 121.395 120.400 0.211 0.000 2.149 62 D HA -0.169 4.472 4.640 0.002 0.000 0.198 62 D C 1.418 177.815 176.300 0.163 0.000 0.990 62 D CA 0.754 54.848 54.000 0.157 0.000 0.839 62 D CB -0.444 40.420 40.800 0.106 0.000 0.948 62 D HN 0.241 nan 8.370 nan 0.000 0.460 63 F N 0.625 120.628 119.950 0.088 0.000 2.111 63 F HA -0.285 4.244 4.527 0.002 0.000 0.300 63 F C 1.793 177.539 175.800 -0.090 0.000 1.088 63 F CA 1.337 59.337 58.000 0.001 0.000 1.243 63 F CB -0.499 38.495 39.000 -0.009 0.000 0.996 63 F HN -0.103 nan 8.300 nan 0.000 0.483 64 F N 0.898 120.860 119.950 0.019 0.000 2.546 64 F HA -0.093 4.436 4.527 0.002 0.000 0.298 64 F C 2.146 177.865 175.800 -0.134 0.000 1.120 64 F CA 1.184 59.142 58.000 -0.071 0.000 1.456 64 F CB -0.682 38.350 39.000 0.053 0.000 1.088 64 F HN 0.093 nan 8.300 nan 0.000 0.572 65 E N 0.336 120.520 120.200 -0.027 0.000 2.118 65 E HA -0.251 4.101 4.350 0.002 0.000 0.195 65 E C 2.015 178.488 176.600 -0.212 0.000 0.992 65 E CA 1.292 57.631 56.400 -0.102 0.000 0.804 65 E CB -0.155 29.490 29.700 -0.093 0.000 0.741 65 E HN 0.439 nan 8.360 nan 0.000 0.458 66 K N 0.292 120.494 120.400 -0.331 0.000 2.057 66 K HA -0.134 4.188 4.320 0.002 0.000 0.207 66 K C 2.033 178.443 176.600 -0.315 0.000 1.049 66 K CA 1.020 57.099 56.287 -0.347 0.000 0.931 66 K CB 0.021 32.217 32.500 -0.506 0.000 0.714 66 K HN 0.117 nan 8.250 nan 0.000 0.440 67 I N 1.527 121.902 120.570 -0.325 0.000 2.406 67 I HA -0.169 4.002 4.170 0.002 0.000 0.249 67 I C 1.422 177.423 176.117 -0.194 0.000 1.122 67 I CA 1.235 62.390 61.300 -0.242 0.000 1.431 67 I CB -1.013 36.941 38.000 -0.078 0.000 1.087 67 I HN 0.114 nan 8.210 nan 0.000 0.424 68 D N 1.014 121.380 120.400 -0.058 0.000 2.116 68 D HA -0.242 4.399 4.640 0.002 0.000 0.193 68 D C 2.253 178.404 176.300 -0.248 0.000 0.998 68 D CA 1.336 55.307 54.000 -0.047 0.000 0.836 68 D CB -0.292 40.491 40.800 -0.029 0.000 0.951 68 D HN 0.259 nan 8.370 nan 0.000 0.449 69 R N 0.527 120.777 120.500 -0.417 0.000 2.073 69 R HA -0.111 4.231 4.340 0.002 0.000 0.234 69 R C 2.157 177.878 176.300 -0.966 0.000 1.134 69 R CA 1.014 56.665 56.100 -0.749 0.000 0.952 69 R CB -0.363 29.419 30.300 -0.863 0.000 0.850 69 R HN 0.015 nan 8.270 nan 0.000 0.433 70 V N 1.040 120.511 119.914 -0.738 0.000 2.287 70 V HA -0.284 3.837 4.120 0.002 0.000 0.248 70 V C 2.286 178.125 176.094 -0.424 0.000 1.053 70 V CA 2.125 64.077 62.300 -0.580 0.000 1.027 70 V CB -0.362 31.084 31.823 -0.630 0.000 0.646 70 V HN 0.365 nan 8.190 nan 0.000 0.447 71 I N -1.173 119.180 120.570 -0.361 0.000 2.353 71 I HA -0.211 3.961 4.170 0.002 0.000 0.248 71 I C 2.258 178.240 176.117 -0.225 0.000 1.119 71 I CA 1.500 62.625 61.300 -0.292 0.000 1.417 71 I CB -0.364 37.426 38.000 -0.349 0.000 1.078 71 I HN 0.329 nan 8.210 nan 0.000 0.421 72 F N 1.225 120.954 119.950 -0.368 0.000 2.095 72 F HA -0.257 4.272 4.527 0.002 0.000 0.298 72 F C 2.090 177.766 175.800 -0.205 0.000 1.104 72 F CA 1.674 59.488 58.000 -0.310 0.000 1.232 72 F CB -0.324 38.448 39.000 -0.380 0.000 0.987 72 F HN 0.052 nan 8.300 nan 0.000 0.475 73 W N 1.090 122.195 121.300 -0.325 0.000 2.363 73 W HA 0.015 4.677 4.660 0.003 0.000 0.296 73 W C 2.689 178.977 176.519 -0.385 0.000 1.212 73 W CA 1.120 58.174 57.345 -0.485 0.000 1.260 73 W CB -1.802 27.097 29.460 -0.934 0.000 1.131 73 W HN 0.185 nan 8.180 nan 0.000 0.530 74 G N 0.146 108.858 108.800 -0.146 0.000 2.446 74 G HA2 -0.304 3.658 3.960 0.002 0.000 0.217 74 G HA3 -0.304 3.658 3.960 0.002 0.000 0.217 74 G C 1.525 176.413 174.900 -0.020 0.000 1.168 74 G CA 1.215 46.326 45.100 0.019 0.000 0.771 74 G HN 0.225 nan 8.290 nan 0.000 0.551 75 E N 0.371 120.457 120.200 -0.190 0.000 2.085 75 E HA -0.141 4.210 4.350 0.002 0.000 0.194 75 E C 2.443 178.887 176.600 -0.260 0.000 0.994 75 E CA 0.905 57.141 56.400 -0.273 0.000 0.801 75 E CB -0.049 29.357 29.700 -0.491 0.000 0.743 75 E HN 0.179 nan 8.360 nan 0.000 0.453 76 K N -0.275 119.889 120.400 -0.394 0.000 2.155 76 K HA -0.113 4.208 4.320 0.002 0.000 0.203 76 K C 1.822 178.132 176.600 -0.484 0.000 1.052 76 K CA 0.917 56.896 56.287 -0.513 0.000 0.948 76 K CB -0.308 31.751 32.500 -0.736 0.000 0.728 76 K HN 0.292 nan 8.250 nan 0.000 0.448 77 Y N -0.141 120.108 120.300 -0.086 0.000 2.457 77 Y HA 0.197 4.748 4.550 0.002 0.000 0.263 77 Y C 1.123 177.053 175.900 0.050 0.000 1.164 77 Y CA 0.292 58.392 58.100 -0.001 0.000 1.274 77 Y CB 0.416 38.911 38.460 0.058 0.000 1.097 77 Y HN 0.228 nan 8.280 nan 0.000 0.523 78 G N 1.408 110.295 108.800 0.145 0.000 2.225 78 G HA2 -0.291 3.670 3.960 0.002 0.000 0.264 78 G HA3 -0.291 3.670 3.960 0.002 0.000 0.264 78 G C -0.298 174.721 174.900 0.199 0.000 1.060 78 G CA 0.003 45.198 45.100 0.157 0.000 0.833 78 G HN 0.339 nan 8.290 nan 0.000 0.498 79 I N 0.404 121.099 120.570 0.209 0.000 2.410 79 I HA 0.288 4.459 4.170 0.002 0.000 0.286 79 I C 0.556 176.732 176.117 0.097 0.000 1.009 79 I CA -1.231 60.182 61.300 0.188 0.000 1.111 79 I CB 1.301 39.446 38.000 0.243 0.000 1.262 79 I HN 0.325 nan 8.210 nan 0.000 0.443 80 H N 7.237 126.279 119.070 -0.046 0.000 2.848 80 H HA 0.251 4.809 4.556 0.002 0.000 0.341 80 H C -0.698 174.396 175.328 -0.389 0.000 1.060 80 H CA 0.137 56.075 56.048 -0.184 0.000 1.444 80 H CB 0.673 30.248 29.762 -0.311 0.000 1.446 80 H HN 0.299 nan 8.280 nan 0.000 0.583 81 I N 5.736 125.797 120.570 -0.849 0.000 2.321 81 I HA 0.087 4.258 4.170 0.002 0.000 0.291 81 I C -0.164 175.583 176.117 -0.616 0.000 0.998 81 I CA -0.527 60.400 61.300 -0.622 0.000 1.227 81 I CB 0.604 38.379 38.000 -0.374 0.000 1.368 81 I HN 0.625 nan 8.210 nan 0.000 0.466 82 C N 9.004 128.064 119.300 -0.400 0.000 2.239 82 C HA 0.569 5.030 4.460 0.002 0.000 0.323 82 C C 0.410 175.473 174.990 0.121 0.000 1.205 82 C CA -0.664 58.347 59.018 -0.011 0.000 1.584 82 C CB -1.187 26.650 27.740 0.162 0.000 2.201 82 C HN 0.658 nan 8.230 nan 0.000 0.475 83 I N 4.209 124.924 120.570 0.242 0.000 2.396 83 I HA 0.659 4.830 4.170 0.002 0.000 0.292 83 I C 0.021 176.435 176.117 0.495 0.000 0.999 83 I CA 0.334 61.812 61.300 0.297 0.000 1.310 83 I CB 1.457 39.590 38.000 0.221 0.000 1.404 83 I HN 0.555 nan 8.210 nan 0.000 0.496 84 S N 6.165 122.156 115.700 0.485 0.000 2.536 84 S HA 0.590 5.061 4.470 0.002 0.000 0.287 84 S C -0.689 174.247 174.600 0.560 0.000 1.101 84 S CA -0.864 57.688 58.200 0.586 0.000 0.950 84 S CB 1.495 65.023 63.200 0.547 0.000 1.056 84 S HN 0.654 nan 8.310 nan 0.000 0.481 85 L N 5.665 127.261 121.223 0.622 0.000 2.295 85 L HA 0.328 4.669 4.340 0.002 0.000 0.288 85 L C 1.580 178.725 176.870 0.458 0.000 1.079 85 L CA -0.503 54.623 54.840 0.478 0.000 0.830 85 L CB 0.390 42.703 42.059 0.424 0.000 1.200 85 L HN 0.864 nan 8.230 nan 0.000 0.438 86 H N 4.418 123.681 119.070 0.322 0.000 2.415 86 H HA 0.111 4.668 4.556 0.002 0.000 0.297 86 H C 0.544 175.957 175.328 0.141 0.000 1.048 86 H CA 0.701 56.910 56.048 0.270 0.000 1.365 86 H CB 0.683 30.596 29.762 0.252 0.000 1.421 86 H HN 0.503 nan 8.280 nan 0.000 0.533 87 R N 0.551 121.151 120.500 0.167 0.000 2.534 87 R HA 0.557 4.899 4.340 0.002 0.000 0.301 87 R C -1.561 174.760 176.300 0.034 0.000 0.961 87 R CA -0.353 55.783 56.100 0.061 0.000 0.871 87 R CB 1.648 31.966 30.300 0.029 0.000 1.170 87 R HN 0.165 nan 8.270 nan 0.000 0.446 88 A N 4.738 127.487 122.820 -0.118 0.000 2.485 88 A HA 0.676 4.997 4.320 0.002 0.000 0.292 88 A C -2.687 174.460 177.584 -0.729 0.000 1.147 88 A CA -2.058 49.699 52.037 -0.466 0.000 0.750 88 A CB 1.574 20.636 19.000 0.105 0.000 1.331 88 A HN 0.553 nan 8.150 nan 0.000 0.419 89 P HA 0.233 nan 4.420 nan 0.000 0.260 89 P C 0.935 178.074 177.300 -0.268 0.000 1.185 89 P CA 2.419 65.244 63.100 -0.459 0.000 0.763 89 P CB 0.383 31.885 31.700 -0.330 0.000 0.776 90 G N 1.763 110.458 108.800 -0.174 0.000 2.179 90 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 90 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 90 G C -0.372 174.484 174.900 -0.074 0.000 0.977 90 G CA -0.048 44.971 45.100 -0.136 0.000 0.641 90 G HN 0.571 nan 8.290 nan 0.000 0.533 91 Y N 0.061 120.222 120.300 -0.232 0.000 2.390 91 Y HA 0.601 5.152 4.550 0.002 0.000 0.324 91 Y C -0.714 175.154 175.900 -0.053 0.000 1.151 91 Y CA -0.419 57.595 58.100 -0.144 0.000 1.053 91 Y CB 1.962 40.267 38.460 -0.258 0.000 1.277 91 Y HN 0.553 nan 8.280 nan 0.000 0.432 92 S N 3.488 118.723 115.700 -0.774 0.000 2.535 92 S HA 0.379 4.850 4.470 0.002 0.000 0.272 92 S C 0.108 174.301 174.600 -0.680 0.000 1.149 92 S CA -0.160 57.665 58.200 -0.625 0.000 0.888 92 S CB 0.990 64.042 63.200 -0.247 0.000 1.110 92 S HN 1.143 nan 8.310 nan 0.000 0.463 93 V N 1.591 121.232 119.914 -0.455 0.000 2.970 93 V HA 0.177 4.298 4.120 0.002 0.000 0.260 93 V C 0.888 176.965 176.094 -0.029 0.000 1.100 93 V CA 1.070 63.285 62.300 -0.141 0.000 1.122 93 V CB -0.794 31.047 31.823 0.030 0.000 0.721 93 V HN 0.724 nan 8.190 nan 0.000 0.483 94 N N 2.017 120.712 118.700 -0.009 0.000 2.452 94 N HA 0.089 4.831 4.740 0.002 0.000 0.266 94 N C 0.667 176.176 175.510 -0.003 0.000 1.175 94 N CA -0.011 53.072 53.050 0.056 0.000 0.945 94 N CB 1.062 39.566 38.487 0.028 0.000 1.063 94 N HN 0.254 nan 8.380 nan 0.000 0.472 95 K N 2.529 122.951 120.400 0.036 0.000 2.505 95 K HA -0.044 4.277 4.320 0.002 0.000 0.192 95 K C 1.163 177.769 176.600 0.010 0.000 1.025 95 K CA 0.190 56.491 56.287 0.023 0.000 1.086 95 K CB 0.027 32.559 32.500 0.052 0.000 0.840 95 K HN 0.762 nan 8.250 nan 0.000 0.514 96 E N -0.337 119.861 120.200 -0.003 0.000 2.204 96 E HA -0.078 4.273 4.350 0.002 0.000 0.195 96 E C 0.054 176.634 176.600 -0.033 0.000 0.990 96 E CA 0.662 57.054 56.400 -0.013 0.000 0.821 96 E CB 0.167 29.849 29.700 -0.029 0.000 0.750 96 E HN -0.180 nan 8.360 nan 0.000 0.477 97 V N 1.589 121.474 119.914 -0.048 0.000 2.808 97 V HA 0.162 4.283 4.120 0.002 0.000 0.308 97 V C -0.831 175.236 176.094 -0.045 0.000 1.099 97 V CA -0.974 61.294 62.300 -0.052 0.000 0.920 97 V CB 2.126 33.900 31.823 -0.081 0.000 1.014 97 V HN 0.095 nan 8.190 nan 0.000 0.425 98 E N 3.052 123.232 120.200 -0.032 0.000 2.229 98 E HA 0.282 4.634 4.350 0.002 0.000 0.283 98 E C -0.394 176.191 176.600 -0.026 0.000 1.030 98 E CA -0.493 55.894 56.400 -0.023 0.000 0.836 98 E CB 1.255 30.950 29.700 -0.008 0.000 1.068 98 E HN 0.496 nan 8.360 nan 0.000 0.401 99 E N 2.455 122.638 120.200 -0.027 0.000 2.324 99 E HA 0.019 4.370 4.350 0.002 0.000 0.271 99 E C 0.534 177.130 176.600 -0.007 0.000 1.028 99 E CA 0.066 56.452 56.400 -0.022 0.000 0.890 99 E CB 0.839 30.521 29.700 -0.029 0.000 1.004 99 E HN 0.334 nan 8.360 nan 0.000 0.431 100 K N 0.726 121.121 120.400 -0.009 0.000 2.296 100 K HA -0.021 4.300 4.320 0.002 0.000 0.200 100 K C 0.975 177.578 176.600 0.004 0.000 1.048 100 K CA 0.709 56.996 56.287 -0.000 0.000 0.966 100 K CB 0.241 32.740 32.500 -0.003 0.000 0.754 100 K HN 0.561 nan 8.250 nan 0.000 0.466 101 T N -1.557 112.993 114.554 -0.006 0.000 2.950 101 T HA 0.278 4.629 4.350 0.002 0.000 0.288 101 T C -0.532 174.165 174.700 -0.005 0.000 1.035 101 T CA -1.093 61.002 62.100 -0.008 0.000 1.028 101 T CB 1.555 70.406 68.868 -0.027 0.000 1.109 101 T HN -0.163 nan 8.240 nan 0.000 0.514 102 N N 1.259 119.959 118.700 0.001 0.000 2.558 102 N HA 0.191 4.933 4.740 0.002 0.000 0.242 102 N C 0.721 176.176 175.510 -0.093 0.000 0.979 102 N CA -1.059 52.000 53.050 0.016 0.000 0.931 102 N CB 0.821 39.364 38.487 0.092 0.000 1.122 102 N HN 0.624 nan 8.380 nan 0.000 0.508 103 L N 4.049 125.106 121.223 -0.277 0.000 2.089 103 L HA -0.060 4.281 4.340 0.002 0.000 0.213 103 L C 1.056 177.611 176.870 -0.525 0.000 1.079 103 L CA 1.914 56.433 54.840 -0.536 0.000 0.758 103 L CB -0.529 40.951 42.059 -0.964 0.000 0.891 103 L HN 0.687 nan 8.230 nan 0.000 0.433 104 W N -0.752 120.488 121.300 -0.100 0.000 2.595 104 W HA -0.052 4.609 4.660 0.002 0.000 0.257 104 W C 2.088 178.574 176.519 -0.055 0.000 1.267 104 W CA 0.243 57.525 57.345 -0.106 0.000 1.300 104 W CB -0.012 29.383 29.460 -0.109 0.000 1.120 104 W HN 0.022 nan 8.180 nan 0.000 0.618 105 K N -0.921 119.542 120.400 0.106 0.000 2.474 105 K HA 0.088 4.409 4.320 0.002 0.000 0.202 105 K C -0.540 176.082 176.600 0.036 0.000 1.248 105 K CA 0.501 56.836 56.287 0.080 0.000 0.946 105 K CB 0.103 32.653 32.500 0.084 0.000 1.102 105 K HN -0.083 nan 8.250 nan 0.000 0.541 106 D N 1.995 122.395 120.400 0.001 0.000 2.313 106 D HA -0.011 4.630 4.640 0.002 0.000 0.239 106 D C 1.030 177.332 176.300 0.004 0.000 1.142 106 D CA 0.060 54.061 54.000 0.002 0.000 0.847 106 D CB 1.902 42.695 40.800 -0.011 0.000 1.082 106 D HN -0.052 nan 8.370 nan 0.000 0.480 107 E N 1.862 122.080 120.200 0.031 0.000 2.097 107 E HA -0.205 4.146 4.350 0.002 0.000 0.196 107 E C 1.409 178.053 176.600 0.073 0.000 1.000 107 E CA 1.866 58.297 56.400 0.052 0.000 0.804 107 E CB -0.320 29.414 29.700 0.057 0.000 0.740 107 E HN 0.588 nan 8.360 nan 0.000 0.454 108 T N 0.018 114.616 114.554 0.073 0.000 2.777 108 T HA 0.049 4.400 4.350 0.002 0.000 0.266 108 T C 2.098 176.815 174.700 0.028 0.000 1.040 108 T CA 1.428 63.598 62.100 0.116 0.000 1.141 108 T CB -0.688 68.251 68.868 0.119 0.000 0.868 108 T HN 0.524 nan 8.240 nan 0.000 0.444 109 A N 1.537 124.337 122.820 -0.034 0.000 1.908 109 A HA -0.223 4.099 4.320 0.002 0.000 0.218 109 A C 2.288 179.836 177.584 -0.060 0.000 1.181 109 A CA 1.758 53.733 52.037 -0.104 0.000 0.627 109 A CB -0.731 18.189 19.000 -0.134 0.000 0.818 109 A HN 0.547 nan 8.150 nan 0.000 0.445 110 Q N -0.759 119.029 119.800 -0.020 0.000 2.084 110 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 110 Q C 2.054 178.164 176.000 0.183 0.000 0.978 110 Q CA 1.661 57.500 55.803 0.060 0.000 0.844 110 Q CB -0.188 28.573 28.738 0.037 0.000 0.898 110 Q HN 0.789 nan 8.270 nan 0.000 0.426 111 E N 0.525 120.828 120.200 0.173 0.000 2.077 111 E HA -0.205 4.147 4.350 0.002 0.000 0.193 111 E C 1.976 178.750 176.600 0.291 0.000 0.989 111 E CA 0.996 57.562 56.400 0.277 0.000 0.800 111 E CB -0.156 29.773 29.700 0.382 0.000 0.746 111 E HN 0.356 nan 8.360 nan 0.000 0.452 112 A N 1.037 123.826 122.820 -0.052 0.000 1.883 112 A HA -0.214 4.107 4.320 0.002 0.000 0.217 112 A C 2.008 179.705 177.584 0.188 0.000 1.186 112 A CA 1.272 53.087 52.037 -0.370 0.000 0.624 112 A CB -0.817 17.716 19.000 -0.778 0.000 0.822 112 A HN 0.342 nan 8.150 nan 0.000 0.444 113 F N 0.772 120.733 119.950 0.018 0.000 2.091 113 F HA -0.211 4.317 4.527 0.002 0.000 0.299 113 F C 1.982 177.938 175.800 0.260 0.000 1.103 113 F CA 1.980 60.033 58.000 0.088 0.000 1.228 113 F CB -0.293 38.710 39.000 0.005 0.000 0.984 113 F HN 0.197 nan 8.300 nan 0.000 0.477 114 I N -0.641 120.096 120.570 0.277 0.000 2.286 114 I HA -0.313 3.858 4.170 0.002 0.000 0.248 114 I C 2.431 178.680 176.117 0.220 0.000 1.115 114 I CA 1.695 63.128 61.300 0.221 0.000 1.392 114 I CB -0.781 37.375 38.000 0.260 0.000 1.065 114 I HN 0.244 nan 8.210 nan 0.000 0.418 115 H N 0.461 119.631 119.070 0.167 0.000 2.352 115 H HA -0.207 4.350 4.556 0.002 0.000 0.299 115 H C 2.329 177.680 175.328 0.038 0.000 1.097 115 H CA 1.998 58.128 56.048 0.136 0.000 1.311 115 H CB -0.052 29.858 29.762 0.246 0.000 1.377 115 H HN 0.331 nan 8.280 nan 0.000 0.504 116 H N -1.434 117.636 119.070 0.000 0.000 2.326 116 H HA -0.154 4.404 4.556 0.002 0.000 0.301 116 H C 1.977 177.160 175.328 -0.240 0.000 1.081 116 H CA 1.551 57.522 56.048 -0.128 0.000 1.334 116 H CB -0.637 29.078 29.762 -0.078 0.000 1.385 116 H HN 0.529 nan 8.280 nan 0.000 0.504 117 W N 1.218 122.477 121.300 -0.069 0.000 2.374 117 W HA -0.153 4.508 4.660 0.002 0.000 0.288 117 W C 2.854 179.305 176.519 -0.113 0.000 1.218 117 W CA 0.929 58.172 57.345 -0.171 0.000 1.245 117 W CB 0.039 29.342 29.460 -0.262 0.000 1.126 117 W HN 0.046 nan 8.180 nan 0.000 0.545 118 S N -0.058 115.717 115.700 0.125 0.000 2.368 118 S HA -0.212 4.260 4.470 0.002 0.000 0.224 118 S C 1.488 176.063 174.600 -0.042 0.000 1.029 118 S CA 1.327 59.566 58.200 0.064 0.000 0.988 118 S CB -0.797 62.434 63.200 0.053 0.000 0.838 118 S HN 0.344 nan 8.310 nan 0.000 0.462 119 F N 2.403 122.183 119.950 -0.282 0.000 2.095 119 F HA -0.103 4.425 4.527 0.002 0.000 0.298 119 F C 1.820 177.364 175.800 -0.427 0.000 1.104 119 F CA 1.327 59.092 58.000 -0.391 0.000 1.232 119 F CB -0.346 38.334 39.000 -0.534 0.000 0.987 119 F HN 0.109 nan 8.300 nan 0.000 0.475 120 I N 0.409 120.762 120.570 -0.361 0.000 2.252 120 I HA -0.269 3.903 4.170 0.002 0.000 0.245 120 I C 2.760 178.766 176.117 -0.185 0.000 1.102 120 I CA 1.100 62.129 61.300 -0.452 0.000 1.385 120 I CB -1.028 36.734 38.000 -0.396 0.000 1.064 120 I HN 0.273 nan 8.210 nan 0.000 0.414 121 A N 1.022 123.869 122.820 0.045 0.000 1.908 121 A HA -0.226 4.096 4.320 0.002 0.000 0.218 121 A C 2.409 180.020 177.584 0.044 0.000 1.181 121 A CA 1.648 53.862 52.037 0.296 0.000 0.627 121 A CB -0.596 18.586 19.000 0.303 0.000 0.818 121 A HN 0.333 nan 8.150 nan 0.000 0.445 122 R N -1.301 119.103 120.500 -0.159 0.000 2.092 122 R HA -0.054 4.287 4.340 0.002 0.000 0.231 122 R C 2.499 178.571 176.300 -0.380 0.000 1.119 122 R CA 1.302 57.261 56.100 -0.236 0.000 0.970 122 R CB -0.253 29.881 30.300 -0.277 0.000 0.864 122 R HN 0.573 nan 8.270 nan 0.000 0.440 123 R N -0.087 120.010 120.500 -0.673 0.000 2.090 123 R HA -0.119 4.223 4.340 0.002 0.000 0.228 123 R C 0.751 176.622 176.300 -0.715 0.000 1.110 123 R CA 1.351 56.910 56.100 -0.902 0.000 0.973 123 R CB 0.127 29.533 30.300 -1.490 0.000 0.869 123 R HN 0.203 nan 8.270 nan 0.000 0.440 124 Y N 0.424 120.662 120.300 -0.103 0.000 2.485 124 Y HA 0.248 4.800 4.550 0.002 0.000 0.260 124 Y C 0.100 176.013 175.900 0.021 0.000 1.173 124 Y CA -0.547 57.557 58.100 0.006 0.000 1.252 124 Y CB -0.032 38.512 38.460 0.141 0.000 1.123 124 Y HN -0.113 nan 8.280 nan 0.000 0.524 125 K N 0.660 121.106 120.400 0.076 0.000 2.511 125 K HA 0.193 4.514 4.320 0.002 0.000 0.280 125 K C 1.262 177.882 176.600 0.035 0.000 1.008 125 K CA 1.362 57.676 56.287 0.044 0.000 1.050 125 K CB -0.106 32.388 32.500 -0.009 0.000 0.889 125 K HN 0.562 nan 8.250 nan 0.000 0.484 126 G N 3.624 112.443 108.800 0.032 0.000 2.175 126 G HA2 -0.243 3.719 3.960 0.002 0.000 0.244 126 G HA3 -0.243 3.719 3.960 0.002 0.000 0.244 126 G C 0.129 175.055 174.900 0.044 0.000 0.982 126 G CA 0.140 45.256 45.100 0.027 0.000 0.641 126 G HN 0.605 nan 8.290 nan 0.000 0.527 127 I N 2.405 123.015 120.570 0.067 0.000 2.312 127 I HA 0.376 4.547 4.170 0.002 0.000 0.291 127 I C 1.186 177.349 176.117 0.077 0.000 1.031 127 I CA -0.271 61.074 61.300 0.075 0.000 1.293 127 I CB 1.422 39.465 38.000 0.073 0.000 1.403 127 I HN 0.197 nan 8.210 nan 0.000 0.484 128 S N 3.843 119.621 115.700 0.130 0.000 2.569 128 S HA 0.012 4.484 4.470 0.002 0.000 0.274 128 S C 1.327 175.955 174.600 0.046 0.000 1.353 128 S CA -0.243 58.005 58.200 0.080 0.000 1.023 128 S CB 0.899 64.147 63.200 0.080 0.000 0.876 128 S HN 0.663 nan 8.310 nan 0.000 0.540 129 S N 2.386 118.094 115.700 0.013 0.000 2.515 129 S HA -0.039 4.432 4.470 0.002 0.000 0.231 129 S C 1.738 176.419 174.600 0.135 0.000 0.987 129 S CA 1.049 59.279 58.200 0.050 0.000 0.936 129 S CB -0.377 62.839 63.200 0.025 0.000 0.766 129 S HN 0.837 nan 8.310 nan 0.000 0.528 130 T N 0.730 115.287 114.554 0.005 0.000 2.867 130 T HA -0.059 4.292 4.350 0.002 0.000 0.268 130 T C 1.228 175.913 174.700 -0.024 0.000 1.057 130 T CA 1.279 63.349 62.100 -0.049 0.000 1.136 130 T CB -0.177 68.518 68.868 -0.288 0.000 0.874 130 T HN 0.617 nan 8.240 nan 0.000 0.466 131 H N -1.196 117.927 119.070 0.089 0.000 2.553 131 H HA 0.488 5.046 4.556 0.002 0.000 0.276 131 H C -0.073 175.003 175.328 -0.420 0.000 0.979 131 H CA -0.064 55.932 56.048 -0.086 0.000 1.268 131 H CB 0.533 30.239 29.762 -0.093 0.000 1.450 131 H HN 0.082 nan 8.280 nan 0.000 0.527 132 L N 0.955 122.042 121.223 -0.226 0.000 2.493 132 L HA 0.465 4.807 4.340 0.002 0.000 0.265 132 L C -0.892 175.910 176.870 -0.113 0.000 0.954 132 L CA -0.545 54.104 54.840 -0.319 0.000 0.844 132 L CB 1.789 43.754 42.059 -0.157 0.000 1.302 132 L HN 0.097 nan 8.230 nan 0.000 0.405 133 S N 2.753 118.453 115.700 0.000 0.000 2.667 133 S HA 0.829 5.300 4.470 0.002 0.000 0.292 133 S C -1.162 173.631 174.600 0.322 0.000 1.126 133 S CA -0.658 57.611 58.200 0.116 0.000 0.881 133 S CB 1.681 65.101 63.200 0.368 0.000 1.132 133 S HN 0.305 nan 8.310 nan 0.000 0.492 134 F N 1.616 121.638 119.950 0.119 0.000 2.467 134 F HA 0.509 5.037 4.527 0.002 0.000 0.336 134 F C 0.407 176.220 175.800 0.022 0.000 1.123 134 F CA -1.761 56.271 58.000 0.054 0.000 0.964 134 F CB 1.392 40.222 39.000 -0.282 0.000 1.136 134 F HN 0.821 nan 8.300 nan 0.000 0.447 135 N N 4.775 123.710 118.700 0.391 0.000 2.501 135 N HA 0.278 5.019 4.740 0.002 0.000 0.245 135 N C 0.672 176.415 175.510 0.389 0.000 0.974 135 N CA -0.270 52.998 53.050 0.364 0.000 0.941 135 N CB 0.859 39.621 38.487 0.459 0.000 1.122 135 N HN 0.635 nan 8.380 nan 0.000 0.507 136 L N 2.466 123.802 121.223 0.189 0.000 2.046 136 L HA 0.046 4.387 4.340 0.002 0.000 0.208 136 L C 0.655 177.989 176.870 0.774 0.000 1.077 136 L CA 1.083 56.031 54.840 0.180 0.000 0.747 136 L CB -0.140 41.939 42.059 0.034 0.000 0.896 136 L HN 0.591 nan 8.230 nan 0.000 0.432 137 I N -1.223 119.711 120.570 0.606 0.000 2.722 137 I HA 0.235 4.406 4.170 0.002 0.000 0.292 137 I C -0.658 175.751 176.117 0.488 0.000 1.267 137 I CA -0.674 60.983 61.300 0.596 0.000 1.036 137 I CB 1.773 40.071 38.000 0.497 0.000 1.281 137 I HN -0.088 nan 8.210 nan 0.000 0.423 138 N N 5.213 124.182 118.700 0.448 0.000 2.470 138 N HA 0.265 5.006 4.740 0.002 0.000 0.268 138 N C -0.839 174.910 175.510 0.398 0.000 1.136 138 N CA 0.413 53.688 53.050 0.375 0.000 0.961 138 N CB 0.370 38.993 38.487 0.228 0.000 1.067 138 N HN 0.588 nan 8.380 nan 0.000 0.468 139 E N 0.307 120.719 120.200 0.353 0.000 2.393 139 E HA -0.183 4.168 4.350 0.002 0.000 0.169 139 E C -2.283 174.529 176.600 0.353 0.000 1.591 139 E CA -0.142 56.462 56.400 0.340 0.000 0.661 139 E CB -1.029 28.917 29.700 0.410 0.000 1.097 139 E HN 0.582 nan 8.360 nan 0.000 0.356 140 P HA 0.057 nan 4.420 nan 0.000 0.269 140 P C -2.140 174.853 177.300 -0.512 0.000 1.215 140 P CA -0.866 62.076 63.100 -0.264 0.000 0.780 140 P CB 0.317 31.734 31.700 -0.472 0.000 0.898 141 P HA 0.123 nan 4.420 nan 0.000 0.293 141 P C -0.427 176.363 177.300 -0.849 0.000 1.298 141 P CA -0.176 62.411 63.100 -0.855 0.000 0.757 141 P CB 0.434 31.988 31.700 -0.243 0.000 1.262 142 F N -0.616 119.000 119.950 -0.557 0.000 2.471 142 F HA 0.237 4.766 4.527 0.002 0.000 0.353 142 F C -1.322 174.300 175.800 -0.297 0.000 1.113 142 F CA -1.361 56.432 58.000 -0.344 0.000 1.262 142 F CB -1.139 37.735 39.000 -0.211 0.000 1.146 142 F HN 0.132 nan 8.300 nan 0.000 0.578 143 P HA 0.050 nan 4.420 nan 0.000 0.265 143 P C -1.046 176.215 177.300 -0.065 0.000 1.193 143 P CA 0.276 63.288 63.100 -0.147 0.000 0.765 143 P CB 0.474 32.095 31.700 -0.132 0.000 0.823 144 D N 4.028 124.385 120.400 -0.073 0.000 2.419 144 D HA 0.088 4.729 4.640 0.002 0.000 0.219 144 D C -2.076 174.205 176.300 -0.033 0.000 1.349 144 D CA -1.777 52.202 54.000 -0.034 0.000 0.964 144 D CB 1.486 42.279 40.800 -0.012 0.000 1.463 144 D HN 0.036 nan 8.370 nan 0.000 0.573 145 P HA -0.189 nan 4.420 nan 0.000 0.219 145 P C 1.077 178.382 177.300 0.007 0.000 1.144 145 P CA 1.084 64.177 63.100 -0.012 0.000 0.806 145 P CB 0.531 32.227 31.700 -0.008 0.000 0.771 146 Q N -0.955 118.851 119.800 0.011 0.000 2.291 146 Q HA 0.012 4.353 4.340 0.002 0.000 0.205 146 Q C 1.141 177.168 176.000 0.046 0.000 0.970 146 Q CA 0.722 56.541 55.803 0.027 0.000 0.876 146 Q CB -0.134 28.619 28.738 0.024 0.000 0.935 146 Q HN 0.327 nan 8.270 nan 0.000 0.455 150 V N 1.336 121.189 119.914 -0.102 0.000 2.392 150 V HA -0.129 3.992 4.120 0.002 0.000 0.249 150 V C 2.742 178.829 176.094 -0.011 0.000 1.059 150 V CA 2.360 64.604 62.300 -0.093 0.000 1.051 150 V CB -0.818 30.953 31.823 -0.086 0.000 0.658 150 V HN 0.928 nan 8.190 nan 0.000 0.455 151 E N -0.191 120.007 120.200 -0.003 0.000 2.152 151 E HA -0.178 4.173 4.350 0.002 0.000 0.192 151 E C 1.913 178.542 176.600 0.049 0.000 0.983 151 E CA 0.893 57.307 56.400 0.024 0.000 0.818 151 E CB -0.142 29.568 29.700 0.016 0.000 0.758 151 E HN 0.613 nan 8.360 nan 0.000 0.467 152 D N -0.284 120.147 120.400 0.051 0.000 2.097 152 D HA -0.181 4.461 4.640 0.002 0.000 0.195 152 D C 1.893 178.290 176.300 0.162 0.000 0.989 152 D CA 0.937 55.001 54.000 0.105 0.000 0.827 152 D CB -0.529 40.345 40.800 0.123 0.000 0.966 152 D HN 0.372 nan 8.370 nan 0.000 0.456 153 H N 1.307 120.366 119.070 -0.019 0.000 2.267 153 H HA -0.095 4.462 4.556 0.002 0.000 0.297 153 H C 1.541 176.905 175.328 0.061 0.000 1.080 153 H CA 1.598 57.626 56.048 -0.033 0.000 1.278 153 H CB 0.126 29.687 29.762 -0.335 0.000 1.365 153 H HN -0.007 nan 8.280 nan 0.000 0.489 154 N N 0.316 119.080 118.700 0.106 0.000 2.166 154 N HA -0.150 4.591 4.740 0.002 0.000 0.186 154 N C 2.274 177.794 175.510 0.017 0.000 1.019 154 N CA 1.363 54.450 53.050 0.062 0.000 0.856 154 N CB -0.628 37.916 38.487 0.095 0.000 0.993 154 N HN 0.325 nan 8.380 nan 0.000 0.426 155 S N 0.367 116.090 115.700 0.038 0.000 2.368 155 S HA -0.052 4.420 4.470 0.002 0.000 0.225 155 S C 1.831 176.460 174.600 0.049 0.000 1.030 155 S CA 0.557 58.784 58.200 0.045 0.000 0.999 155 S CB -0.345 62.886 63.200 0.053 0.000 0.844 155 S HN 0.213 nan 8.310 nan 0.000 0.459 156 L N 1.753 123.006 121.223 0.050 0.000 2.017 156 L HA 0.043 4.385 4.340 0.002 0.000 0.208 156 L C 2.152 179.066 176.870 0.073 0.000 1.073 156 L CA 1.680 56.557 54.840 0.062 0.000 0.745 156 L CB -0.750 41.327 42.059 0.031 0.000 0.894 156 L HN 0.334 nan 8.230 nan 0.000 0.432 157 I N -0.294 120.264 120.570 -0.020 0.000 2.226 157 I HA -0.285 3.886 4.170 0.002 0.000 0.245 157 I C 2.437 178.579 176.117 0.043 0.000 1.100 157 I CA 1.364 62.663 61.300 -0.001 0.000 1.374 157 I CB -1.054 36.862 38.000 -0.139 0.000 1.057 157 I HN 0.365 nan 8.210 nan 0.000 0.413 158 K N 0.326 120.745 120.400 0.033 0.000 2.057 158 K HA -0.125 4.197 4.320 0.002 0.000 0.207 158 K C 2.223 178.859 176.600 0.060 0.000 1.049 158 K CA 1.071 57.385 56.287 0.044 0.000 0.931 158 K CB -0.138 32.385 32.500 0.038 0.000 0.714 158 K HN 0.269 nan 8.250 nan 0.000 0.440 159 R N 0.169 120.715 120.500 0.076 0.000 2.096 159 R HA -0.078 4.263 4.340 0.002 0.000 0.235 159 R C 2.256 178.623 176.300 0.112 0.000 1.127 159 R CA 1.571 57.727 56.100 0.093 0.000 0.968 159 R CB -0.349 30.015 30.300 0.107 0.000 0.861 159 R HN 0.210 nan 8.270 nan 0.000 0.440 160 T N 1.332 115.967 114.554 0.135 0.000 2.770 160 T HA -0.021 4.331 4.350 0.002 0.000 0.263 160 T C 1.944 176.686 174.700 0.071 0.000 1.039 160 T CA 0.928 63.111 62.100 0.139 0.000 1.142 160 T CB -0.092 68.901 68.868 0.209 0.000 0.868 160 T HN 0.122 nan 8.240 nan 0.000 0.435 161 I N 1.376 121.974 120.570 0.046 0.000 2.163 161 I HA -0.224 3.947 4.170 0.002 0.000 0.243 161 I C 2.713 178.858 176.117 0.047 0.000 1.085 161 I CA 1.231 62.550 61.300 0.030 0.000 1.347 161 I CB -0.849 37.166 38.000 0.025 0.000 1.044 161 I HN 0.262 nan 8.210 nan 0.000 0.408 162 T N 0.259 114.845 114.554 0.054 0.000 2.699 162 T HA -0.185 4.166 4.350 0.002 0.000 0.268 162 T C 1.817 176.554 174.700 0.061 0.000 1.036 162 T CA 1.372 63.504 62.100 0.053 0.000 1.147 162 T CB -0.192 68.709 68.868 0.054 0.000 0.862 162 T HN 0.317 nan 8.240 nan 0.000 0.446 163 E N 0.679 120.926 120.200 0.079 0.000 2.072 163 E HA 0.023 4.375 4.350 0.002 0.000 0.191 163 E C 2.314 178.970 176.600 0.093 0.000 0.985 163 E CA 0.666 57.119 56.400 0.088 0.000 0.801 163 E CB -0.427 29.340 29.700 0.112 0.000 0.750 163 E HN 0.512 nan 8.360 nan 0.000 0.452 164 I N 0.830 121.464 120.570 0.106 0.000 2.208 164 I HA -0.276 3.895 4.170 0.002 0.000 0.245 164 I C 2.427 178.602 176.117 0.097 0.000 1.097 164 I CA 1.253 62.637 61.300 0.140 0.000 1.363 164 I CB -0.173 37.927 38.000 0.167 0.000 1.051 164 I HN -0.022 nan 8.210 nan 0.000 0.413 165 R N 0.469 121.007 120.500 0.063 0.000 2.236 165 R HA -0.069 4.272 4.340 0.002 0.000 0.208 165 R C 2.100 178.421 176.300 0.035 0.000 1.036 165 R CA 0.572 56.695 56.100 0.039 0.000 1.001 165 R CB -0.092 30.223 30.300 0.025 0.000 0.896 165 R HN 0.347 nan 8.270 nan 0.000 0.464 166 K N 0.460 120.886 120.400 0.042 0.000 2.148 166 K HA -0.068 4.253 4.320 0.002 0.000 0.204 166 K C 1.793 178.412 176.600 0.030 0.000 1.050 166 K CA 1.121 57.429 56.287 0.034 0.000 0.942 166 K CB 0.066 32.589 32.500 0.039 0.000 0.724 166 K HN 0.141 nan 8.250 nan 0.000 0.446 167 I N -0.010 120.584 120.570 0.040 0.000 2.400 167 I HA -0.111 4.060 4.170 0.002 0.000 0.248 167 I C 0.521 176.654 176.117 0.027 0.000 1.109 167 I CA 0.707 62.025 61.300 0.031 0.000 1.425 167 I CB 0.322 38.348 38.000 0.042 0.000 1.094 167 I HN 0.018 nan 8.210 nan 0.000 0.425 168 D N -0.161 120.261 120.400 0.036 0.000 2.429 168 D HA 0.186 4.827 4.640 0.002 0.000 0.255 168 D C -1.975 174.328 176.300 0.005 0.000 1.257 168 D CA -1.916 52.096 54.000 0.020 0.000 0.890 168 D CB 1.109 41.928 40.800 0.030 0.000 1.267 168 D HN -0.161 nan 8.370 nan 0.000 0.521 169 P HA -0.127 nan 4.420 nan 0.000 0.218 169 P C 0.658 177.951 177.300 -0.012 0.000 1.146 169 P CA 1.101 64.201 63.100 -0.000 0.000 0.820 169 P CB 0.450 32.150 31.700 0.001 0.000 0.778 170 E N -1.537 118.651 120.200 -0.021 0.000 2.481 170 E HA 0.047 4.398 4.350 0.002 0.000 0.198 170 E C 0.641 177.208 176.600 -0.054 0.000 1.027 170 E CA -0.194 56.189 56.400 -0.028 0.000 0.900 170 E CB -0.128 29.559 29.700 -0.021 0.000 0.993 170 E HN 0.092 nan 8.360 nan 0.000 0.482 171 R N 2.080 122.530 120.500 -0.085 0.000 2.404 171 R HA 0.040 4.381 4.340 0.002 0.000 0.315 171 R C -0.308 175.902 176.300 -0.149 0.000 1.032 171 R CA -0.333 55.657 56.100 -0.183 0.000 0.992 171 R CB -0.312 29.815 30.300 -0.289 0.000 0.959 171 R HN -0.065 nan 8.270 nan 0.000 0.428 172 L N 6.096 127.246 121.223 -0.121 0.000 2.455 172 L HA 0.298 4.640 4.340 0.002 0.000 0.272 172 L C -0.650 176.198 176.870 -0.036 0.000 1.174 172 L CA 0.703 55.523 54.840 -0.035 0.000 0.869 172 L CB 0.214 42.307 42.059 0.056 0.000 1.130 172 L HN 0.704 nan 8.230 nan 0.000 0.474 173 I N 5.947 126.532 120.570 0.024 0.000 2.465 173 I HA 0.360 4.532 4.170 0.002 0.000 0.291 173 I C -0.780 175.416 176.117 0.131 0.000 1.014 173 I CA -0.744 60.590 61.300 0.057 0.000 1.093 173 I CB 1.838 39.845 38.000 0.012 0.000 1.267 173 I HN 0.390 nan 8.210 nan 0.000 0.431 174 I N 6.991 127.677 120.570 0.193 0.000 2.354 174 I HA 0.438 4.609 4.170 0.002 0.000 0.292 174 I C -0.120 176.147 176.117 0.250 0.000 0.989 174 I CA -0.687 60.769 61.300 0.260 0.000 1.188 174 I CB 1.167 39.384 38.000 0.361 0.000 1.342 174 I HN 0.373 nan 8.210 nan 0.000 0.457 175 I N 5.070 125.792 120.570 0.255 0.000 2.382 175 I HA 0.239 4.410 4.170 0.002 0.000 0.286 175 I C -0.299 176.000 176.117 0.304 0.000 1.002 175 I CA -0.675 60.785 61.300 0.266 0.000 1.135 175 I CB 1.537 39.675 38.000 0.230 0.000 1.288 175 I HN 0.382 nan 8.210 nan 0.000 0.448 176 D N 4.841 125.432 120.400 0.318 0.000 2.414 176 D HA 0.234 4.876 4.640 0.002 0.000 0.242 176 D C 0.596 177.050 176.300 0.256 0.000 1.129 176 D CA 0.391 54.567 54.000 0.293 0.000 0.885 176 D CB 1.117 42.090 40.800 0.288 0.000 1.198 176 D HN 0.627 nan 8.370 nan 0.000 0.437 177 G N 1.308 110.303 108.800 0.325 0.000 2.614 177 G HA2 0.255 4.217 3.960 0.002 0.000 0.239 177 G HA3 0.255 4.217 3.960 0.002 0.000 0.239 177 G C 0.413 175.297 174.900 -0.028 0.000 1.240 177 G CA -0.575 44.688 45.100 0.271 0.000 0.842 177 G HN 0.410 nan 8.290 nan 0.000 0.584 178 L N 0.483 121.562 121.223 -0.239 0.000 2.470 178 L HA 0.389 4.730 4.340 0.002 0.000 0.243 178 L C 1.681 178.207 176.870 -0.574 0.000 1.227 178 L CA 0.440 54.997 54.840 -0.471 0.000 0.824 178 L CB -0.079 41.668 42.059 -0.520 0.000 1.175 178 L HN 0.936 nan 8.230 nan 0.000 0.503 179 G N -0.003 108.152 108.800 -1.075 0.000 2.338 179 G HA2 -0.321 3.640 3.960 0.002 0.000 0.296 179 G HA3 -0.321 3.640 3.960 0.002 0.000 0.296 179 G C -0.090 174.213 174.900 -0.995 0.000 1.040 179 G CA 0.398 44.253 45.100 -2.074 0.000 1.004 179 G HN 0.725 nan 8.290 nan 0.000 0.509 180 Y N -2.837 117.231 120.300 -0.385 0.000 3.389 180 Y HA -0.128 4.423 4.550 0.002 0.000 0.213 180 Y C 1.924 177.851 175.900 0.045 0.000 1.272 180 Y CA 1.689 59.757 58.100 -0.054 0.000 1.444 180 Y CB -1.720 36.772 38.460 0.053 0.000 1.445 180 Y HN 2.104 nan 8.280 nan 0.000 0.583 181 G N -0.768 108.090 108.800 0.096 0.000 2.137 181 G HA2 -0.367 3.594 3.960 0.002 0.000 0.237 181 G HA3 -0.367 3.594 3.960 0.002 0.000 0.237 181 G C 0.445 175.504 174.900 0.265 0.000 1.002 181 G CA 0.445 45.659 45.100 0.191 0.000 0.702 181 G HN 0.634 nan 8.290 nan 0.000 0.515 182 N N -0.806 118.058 118.700 0.273 0.000 2.227 182 N HA 0.364 5.105 4.740 0.002 0.000 0.196 182 N C 0.349 176.232 175.510 0.622 0.000 1.142 182 N CA 0.048 53.379 53.050 0.469 0.000 0.887 182 N CB 0.774 39.458 38.487 0.329 0.000 1.022 182 N HN 0.480 nan 8.380 nan 0.000 0.500 183 I N 1.430 122.176 120.570 0.293 0.000 2.418 183 I HA 0.374 4.545 4.170 0.002 0.000 0.287 183 I C -2.515 173.379 176.117 -0.371 0.000 1.008 183 I CA -2.451 58.819 61.300 -0.050 0.000 1.104 183 I CB 2.093 40.019 38.000 -0.124 0.000 1.264 183 I HN -0.305 nan 8.210 nan 0.000 0.438 184 P HA 0.018 nan 4.420 nan 0.000 0.266 184 P C -0.658 176.371 177.300 -0.451 0.000 1.195 184 P CA -0.118 62.357 63.100 -1.042 0.000 0.768 184 P CB 0.518 31.565 31.700 -1.087 0.000 0.838 185 V N 3.645 123.392 119.914 -0.280 0.000 2.304 185 V HA 0.088 4.209 4.120 0.002 0.000 0.269 185 V C 0.930 176.956 176.094 -0.114 0.000 1.036 185 V CA 0.034 62.238 62.300 -0.160 0.000 0.840 185 V CB 0.706 32.493 31.823 -0.059 0.000 1.036 185 V HN 0.514 nan 8.190 nan 0.000 0.466 186 D N 2.740 123.067 120.400 -0.121 0.000 2.224 186 D HA -0.109 4.532 4.640 0.002 0.000 0.205 186 D C 1.310 177.581 176.300 -0.048 0.000 0.965 186 D CA 1.251 55.196 54.000 -0.092 0.000 0.852 186 D CB 0.285 41.027 40.800 -0.096 0.000 0.947 186 D HN 0.738 nan 8.370 nan 0.000 0.494 187 D N -0.212 120.170 120.400 -0.029 0.000 2.427 187 D HA 0.055 4.696 4.640 0.002 0.000 0.224 187 D C -0.016 176.291 176.300 0.012 0.000 1.157 187 D CA -0.038 53.957 54.000 -0.009 0.000 0.828 187 D CB -0.210 40.587 40.800 -0.006 0.000 0.974 187 D HN 0.001 nan 8.370 nan 0.000 0.498 188 L N 1.534 122.767 121.223 0.018 0.000 2.828 188 L HA 0.251 4.592 4.340 0.002 0.000 0.233 188 L C 0.237 177.124 176.870 0.028 0.000 1.250 188 L CA -0.351 54.511 54.840 0.037 0.000 1.125 188 L CB 0.347 42.448 42.059 0.070 0.000 1.432 188 L HN 0.100 nan 8.230 nan 0.000 0.444 189 T N -1.433 113.130 114.554 0.017 0.000 4.104 189 T HA 0.406 4.757 4.350 0.002 0.000 0.285 189 T C 0.087 174.796 174.700 0.015 0.000 1.346 189 T CA -0.095 62.012 62.100 0.012 0.000 1.158 189 T CB -0.571 68.299 68.868 0.004 0.000 1.290 189 T HN 0.132 nan 8.240 nan 0.000 0.975 190 I N 2.631 123.215 120.570 0.022 0.000 2.404 190 I HA 0.299 4.470 4.170 0.002 0.000 0.293 190 I C 0.722 176.849 176.117 0.016 0.000 0.992 190 I CA -1.189 60.124 61.300 0.021 0.000 1.149 190 I CB 1.635 39.652 38.000 0.029 0.000 1.315 190 I HN 0.569 nan 8.210 nan 0.000 0.446 191 E N 5.291 125.497 120.200 0.010 0.000 2.418 191 E HA -0.018 4.333 4.350 0.002 0.000 0.261 191 E C 0.146 176.748 176.600 0.003 0.000 1.070 191 E CA -0.396 56.006 56.400 0.003 0.000 0.931 191 E CB 0.286 29.985 29.700 -0.001 0.000 0.954 191 E HN 0.637 nan 8.360 nan 0.000 0.439 192 N N 0.285 118.982 118.700 -0.005 0.000 2.740 192 N HA -0.180 4.562 4.740 0.002 0.000 0.248 192 N C -1.543 173.970 175.510 0.006 0.000 1.062 192 N CA 1.373 54.417 53.050 -0.009 0.000 0.704 192 N CB -1.313 37.166 38.487 -0.012 0.000 0.968 192 N HN 0.819 nan 8.380 nan 0.000 0.547 193 T N -3.597 110.967 114.554 0.016 0.000 2.916 193 T HA 0.784 5.136 4.350 0.002 0.000 0.292 193 T C -0.276 174.454 174.700 0.049 0.000 1.055 193 T CA -0.667 61.460 62.100 0.045 0.000 1.009 193 T CB 2.348 71.252 68.868 0.061 0.000 1.118 193 T HN 0.013 nan 8.240 nan 0.000 0.497 194 V N 1.831 121.803 119.914 0.095 0.000 2.656 194 V HA 0.465 4.587 4.120 0.002 0.000 0.307 194 V C -0.338 175.874 176.094 0.196 0.000 1.051 194 V CA -0.896 61.472 62.300 0.113 0.000 0.893 194 V CB 1.807 33.689 31.823 0.098 0.000 0.999 194 V HN 0.954 nan 8.190 nan 0.000 0.426 195 Q N 1.424 121.362 119.800 0.230 0.000 2.230 195 Q HA 0.550 4.892 4.340 0.002 0.000 0.253 195 Q C -0.422 175.772 176.000 0.323 0.000 0.919 195 Q CA -0.305 55.693 55.803 0.326 0.000 0.908 195 Q CB 2.065 31.041 28.738 0.398 0.000 1.245 195 Q HN 0.704 nan 8.270 nan 0.000 0.437 196 S N 1.438 117.308 115.700 0.284 0.000 2.474 196 S HA 0.400 4.872 4.470 0.002 0.000 0.321 196 S C -0.034 174.467 174.600 -0.164 0.000 1.080 196 S CA -0.824 57.439 58.200 0.106 0.000 1.106 196 S CB -0.174 63.174 63.200 0.246 0.000 0.984 196 S HN 0.745 nan 8.310 nan 0.000 0.464 197 C N 4.710 123.621 119.300 -0.648 0.000 2.534 197 C HA 0.830 5.292 4.460 0.002 0.000 0.398 197 C C -0.161 174.622 174.990 -0.346 0.000 1.609 197 C CA -0.971 57.497 59.018 -0.917 0.000 1.916 197 C CB 0.293 26.921 27.740 -1.854 0.000 1.954 197 C HN 0.755 nan 8.230 nan 0.000 0.508 198 R N -0.369 120.052 120.500 -0.132 0.000 2.807 198 R HA 0.575 4.916 4.340 0.002 0.000 0.276 198 R C -0.060 176.293 176.300 0.089 0.000 0.979 198 R CA -0.252 55.827 56.100 -0.035 0.000 0.928 198 R CB 1.657 32.017 30.300 0.099 0.000 1.191 198 R HN 1.134 nan 8.270 nan 0.000 0.471 199 G N 1.194 109.940 108.800 -0.090 0.000 4.804 199 G HA2 0.263 4.224 3.960 0.002 0.000 0.310 199 G HA3 0.263 4.224 3.960 0.002 0.000 0.310 199 G C -0.553 174.437 174.900 0.150 0.000 1.389 199 G CA -0.024 45.126 45.100 0.084 0.000 1.106 199 G HN 0.418 nan 8.290 nan 0.000 0.595 200 Y N -0.011 120.509 120.300 0.367 0.000 2.557 200 Y HA 0.416 4.968 4.550 0.002 0.000 0.247 200 Y C 0.995 177.024 175.900 0.215 0.000 1.164 200 Y CA -1.411 56.922 58.100 0.389 0.000 1.218 200 Y CB 0.286 39.079 38.460 0.555 0.000 1.210 200 Y HN 0.166 nan 8.280 nan 0.000 0.529 201 I N 4.789 125.404 120.570 0.074 0.000 2.371 201 I HA 0.234 4.405 4.170 0.002 0.000 0.290 201 I C -2.326 173.652 176.117 -0.232 0.000 1.028 201 I CA -1.814 59.183 61.300 -0.504 0.000 1.345 201 I CB 1.241 38.546 38.000 -1.158 0.000 1.407 201 I HN -0.132 nan 8.210 nan 0.000 0.501 202 P HA 0.225 nan 4.420 nan 0.000 0.293 202 P C 0.224 177.565 177.300 0.068 0.000 1.291 202 P CA -0.551 62.403 63.100 -0.242 0.000 0.867 202 P CB 1.303 33.009 31.700 0.010 0.000 1.074 203 F N 1.234 121.203 119.950 0.031 0.000 2.269 203 F HA -0.163 4.365 4.527 0.002 0.000 0.301 203 F C 2.538 178.230 175.800 -0.180 0.000 1.082 203 F CA 1.854 59.770 58.000 -0.141 0.000 1.360 203 F CB -1.294 37.361 39.000 -0.575 0.000 1.041 203 F HN 0.323 nan 8.300 nan 0.000 0.512 204 S N -1.043 114.655 115.700 -0.004 0.000 2.419 204 S HA -0.117 4.354 4.470 0.002 0.000 0.233 204 S C 2.073 176.709 174.600 0.061 0.000 1.016 204 S CA 1.303 59.552 58.200 0.081 0.000 0.974 204 S CB -0.984 62.310 63.200 0.156 0.000 0.786 204 S HN 0.130 nan 8.310 nan 0.000 0.492 205 V N 2.550 122.426 119.914 -0.065 0.000 2.331 205 V HA -0.070 4.051 4.120 0.002 0.000 0.242 205 V C 3.126 179.057 176.094 -0.273 0.000 1.034 205 V CA 1.957 64.115 62.300 -0.236 0.000 1.027 205 V CB -1.134 30.369 31.823 -0.535 0.000 0.667 205 V HN 0.842 nan 8.190 nan 0.000 0.457 206 T N -2.875 111.497 114.554 -0.303 0.000 3.054 206 T HA -0.063 4.289 4.350 0.002 0.000 0.259 206 T C 1.233 175.777 174.700 -0.259 0.000 1.092 206 T CA 1.077 63.023 62.100 -0.256 0.000 1.121 206 T CB -0.230 68.621 68.868 -0.028 0.000 0.912 206 T HN 0.563 nan 8.240 nan 0.000 0.489 207 H N -0.610 118.356 119.070 -0.173 0.000 2.649 207 H HA 0.362 4.919 4.556 0.002 0.000 0.258 207 H C -0.790 174.559 175.328 0.036 0.000 1.165 207 H CA -1.283 54.627 56.048 -0.229 0.000 1.006 207 H CB -0.129 29.156 29.762 -0.796 0.000 1.743 207 H HN 0.378 nan 8.280 nan 0.000 0.609 208 Y N 2.451 122.811 120.300 0.100 0.000 2.717 208 Y HA -0.052 4.499 4.550 0.002 0.000 0.330 208 Y C 0.796 176.721 175.900 0.041 0.000 1.217 208 Y CA 0.044 58.225 58.100 0.134 0.000 1.506 208 Y CB 0.155 38.655 38.460 0.066 0.000 1.268 208 Y HN 0.250 nan 8.280 nan 0.000 0.561 209 K N 2.070 122.099 120.400 -0.618 0.000 3.130 209 K HA -0.246 4.075 4.320 0.002 0.000 0.282 209 K C -0.074 176.379 176.600 -0.246 0.000 1.145 209 K CA 0.541 56.534 56.287 -0.491 0.000 0.831 209 K CB -1.629 30.565 32.500 -0.510 0.000 1.226 209 K HN 0.696 nan 8.250 nan 0.000 0.478 210 A N 0.993 123.562 122.820 -0.418 0.000 2.454 210 A HA 0.186 4.508 4.320 0.002 0.000 0.260 210 A C 0.998 178.102 177.584 -0.799 0.000 1.106 210 A CA -0.110 51.365 52.037 -0.937 0.000 0.780 210 A CB 0.312 18.377 19.000 -1.558 0.000 1.044 210 A HN 0.297 nan 8.150 nan 0.000 0.498 211 E N 1.371 121.277 120.200 -0.490 0.000 2.216 211 E HA -0.099 4.253 4.350 0.002 0.000 0.192 211 E C 1.180 177.734 176.600 -0.076 0.000 0.988 211 E CA 1.806 58.130 56.400 -0.127 0.000 0.834 211 E CB -0.080 29.701 29.700 0.136 0.000 0.772 211 E HN 0.987 nan 8.360 nan 0.000 0.479 212 W N 0.267 121.528 121.300 -0.066 0.000 3.290 212 W HA 0.266 4.928 4.660 0.002 0.000 0.287 212 W C 0.238 176.744 176.519 -0.023 0.000 1.288 212 W CA -0.294 57.033 57.345 -0.029 0.000 1.725 212 W CB -0.109 29.348 29.460 -0.006 0.000 1.103 212 W HN -0.163 nan 8.180 nan 0.000 0.670 213 V N -0.962 118.636 119.914 -0.526 0.000 3.046 213 V HA 0.403 4.524 4.120 0.002 0.000 0.316 213 V C -0.386 175.569 176.094 -0.232 0.000 1.104 213 V CA -1.003 61.138 62.300 -0.266 0.000 1.006 213 V CB 1.842 33.540 31.823 -0.208 0.000 1.058 213 V HN -0.087 nan 8.190 nan 0.000 0.440 214 D N 2.122 122.476 120.400 -0.076 0.000 2.545 214 D HA 0.200 4.841 4.640 0.002 0.000 0.227 214 D C 1.231 177.324 176.300 -0.344 0.000 1.150 214 D CA 0.850 54.781 54.000 -0.114 0.000 1.046 214 D CB 0.225 41.039 40.800 0.023 0.000 1.098 214 D HN 0.869 nan 8.370 nan 0.000 0.502 215 S N 0.586 115.865 115.700 -0.702 0.000 2.540 215 S HA -0.081 4.390 4.470 0.002 0.000 0.218 215 S C 1.847 175.875 174.600 -0.953 0.000 0.977 215 S CA -0.088 57.184 58.200 -1.547 0.000 0.918 215 S CB 0.146 62.596 63.200 -1.251 0.000 0.806 215 S HN 0.277 nan 8.310 nan 0.000 0.496 216 K N 1.341 121.453 120.400 -0.479 0.000 2.152 216 K HA -0.049 4.273 4.320 0.002 0.000 0.206 216 K C 0.813 177.296 176.600 -0.195 0.000 1.048 216 K CA 1.561 57.678 56.287 -0.284 0.000 0.933 216 K CB -1.228 31.170 32.500 -0.171 0.000 0.721 216 K HN 0.596 nan 8.250 nan 0.000 0.447 217 D N -0.703 119.613 120.400 -0.141 0.000 2.395 217 D HA 0.243 4.884 4.640 0.002 0.000 0.213 217 D C -0.527 175.779 176.300 0.011 0.000 1.110 217 D CA -0.322 53.657 54.000 -0.034 0.000 0.835 217 D CB -0.132 40.678 40.800 0.016 0.000 0.965 217 D HN 0.196 nan 8.370 nan 0.000 0.505 218 F N 3.061 122.905 119.950 -0.176 0.000 2.572 218 F HA 0.136 4.664 4.527 0.002 0.000 0.370 218 F C -1.151 174.506 175.800 -0.237 0.000 1.103 218 F CA -2.541 55.290 58.000 -0.283 0.000 1.286 218 F CB -0.481 38.525 39.000 0.009 0.000 1.105 218 F HN -0.086 nan 8.300 nan 0.000 0.583 219 P HA 0.155 nan 4.420 nan 0.000 0.274 219 P C -0.619 176.648 177.300 -0.055 0.000 1.246 219 P CA -0.349 62.644 63.100 -0.178 0.000 0.795 219 P CB 0.792 32.295 31.700 -0.327 0.000 1.006 220 V N -2.408 117.443 119.914 -0.105 0.000 2.788 220 V HA 0.127 4.248 4.120 0.002 0.000 0.307 220 V C -2.330 173.581 176.094 -0.306 0.000 1.069 220 V CA -1.350 60.766 62.300 -0.306 0.000 1.173 220 V CB -1.359 30.355 31.823 -0.183 0.000 0.925 220 V HN 0.426 nan 8.190 nan 0.000 0.492 221 P HA 0.367 nan 4.420 nan 0.000 0.268 221 P C -0.491 176.765 177.300 -0.073 0.000 1.205 221 P CA 0.175 63.136 63.100 -0.231 0.000 0.771 221 P CB 0.376 31.900 31.700 -0.294 0.000 0.858 222 E N 1.103 121.342 120.200 0.066 0.000 2.366 222 E HA 0.471 4.822 4.350 0.002 0.000 0.278 222 E C -1.674 175.109 176.600 0.305 0.000 0.923 222 E CA -0.622 55.856 56.400 0.129 0.000 0.761 222 E CB 2.218 31.973 29.700 0.091 0.000 1.231 222 E HN 0.473 nan 8.360 nan 0.000 0.443 223 W N 4.503 125.841 121.300 0.063 0.000 3.439 223 W HA 0.312 4.973 4.660 0.002 0.000 0.323 223 W C -2.885 173.687 176.519 0.089 0.000 1.174 223 W CA -1.400 56.014 57.345 0.115 0.000 1.224 223 W CB 1.595 31.157 29.460 0.170 0.000 1.348 223 W HN 0.483 nan 8.180 nan 0.000 0.498 224 P HA 0.142 nan 4.420 nan 0.000 0.286 224 P C -0.478 176.538 177.300 -0.473 0.000 1.293 224 P CA 0.267 62.644 63.100 -1.206 0.000 0.770 224 P CB 0.668 31.793 31.700 -0.958 0.000 1.206 225 N N -2.741 115.707 118.700 -0.420 0.000 2.783 225 N HA -0.105 4.636 4.740 0.002 0.000 0.247 225 N C 0.527 176.204 175.510 0.278 0.000 1.089 225 N CA 1.264 54.308 53.050 -0.010 0.000 0.690 225 N CB -2.111 36.327 38.487 -0.082 0.000 0.991 225 N HN 0.741 nan 8.380 nan 0.000 0.552 226 G N -1.056 107.991 108.800 0.411 0.000 2.572 226 G HA2 0.352 4.313 3.960 0.002 0.000 0.261 226 G HA3 0.352 4.313 3.960 0.002 0.000 0.261 226 G C -0.469 174.771 174.900 0.566 0.000 1.197 226 G CA -0.464 44.958 45.100 0.536 0.000 0.870 226 G HN 0.332 nan 8.290 nan 0.000 0.548 227 W N 0.635 122.043 121.300 0.180 0.000 2.573 227 W HA 0.619 5.280 4.660 0.002 0.000 0.326 227 W C -1.010 175.442 176.519 -0.112 0.000 1.049 227 W CA -0.941 56.372 57.345 -0.054 0.000 1.220 227 W CB 1.459 30.851 29.460 -0.112 0.000 1.373 227 W HN 0.576 nan 8.180 nan 0.000 0.507 228 H N 6.130 124.753 119.070 -0.745 0.000 3.092 228 H HA 0.247 4.805 4.556 0.002 0.000 0.308 228 H C -0.557 174.070 175.328 -1.168 0.000 1.047 228 H CA -1.088 54.440 56.048 -0.867 0.000 1.466 228 H CB -0.307 29.144 29.762 -0.519 0.000 1.597 228 H HN 0.400 nan 8.280 nan 0.000 0.512 229 F N 3.402 122.276 119.950 -1.794 0.000 2.943 229 F HA -0.210 4.318 4.527 0.002 0.000 0.258 229 F C 1.618 176.806 175.800 -1.020 0.000 0.995 229 F CA 1.679 58.914 58.000 -1.275 0.000 0.896 229 F CB -1.577 36.961 39.000 -0.770 0.000 0.821 229 F HN 0.937 nan 8.300 nan 0.000 0.828 230 G N -1.908 106.001 108.800 -1.486 0.000 2.234 230 G HA2 -0.245 3.717 3.960 0.002 0.000 0.235 230 G HA3 -0.245 3.717 3.960 0.002 0.000 0.235 230 G C 0.107 174.642 174.900 -0.609 0.000 0.997 230 G CA 0.067 44.803 45.100 -0.607 0.000 0.623 230 G HN 0.401 nan 8.290 nan 0.000 0.514 231 E N -0.057 119.760 120.200 -0.637 0.000 2.214 231 E HA 0.612 4.964 4.350 0.002 0.000 0.274 231 E C -0.814 175.533 176.600 -0.421 0.000 0.977 231 E CA -0.630 55.553 56.400 -0.363 0.000 0.827 231 E CB 1.020 30.672 29.700 -0.079 0.000 1.130 231 E HN 0.314 nan 8.360 nan 0.000 0.394 232 Y N 0.348 120.674 120.300 0.044 0.000 2.323 232 Y HA 0.304 4.856 4.550 0.002 0.000 0.331 232 Y C -0.186 175.746 175.900 0.053 0.000 1.092 232 Y CA -0.496 57.689 58.100 0.141 0.000 1.150 232 Y CB 0.976 39.489 38.460 0.088 0.000 1.200 232 Y HN 0.382 nan 8.280 nan 0.000 0.472 233 W N 3.371 124.788 121.300 0.195 0.000 2.761 233 W HA 0.454 5.115 4.660 0.002 0.000 0.340 233 W C -0.600 175.901 176.519 -0.030 0.000 1.072 233 W CA -0.450 57.000 57.345 0.175 0.000 1.215 233 W CB 1.562 31.216 29.460 0.323 0.000 1.420 233 W HN 0.612 nan 8.180 nan 0.000 0.519 234 N N 0.034 118.806 118.700 0.119 0.000 3.229 234 N HA 0.395 5.136 4.740 0.002 0.000 0.315 234 N C 0.812 176.451 175.510 0.215 0.000 1.520 234 N CA -0.850 52.055 53.050 -0.243 0.000 0.769 234 N CB 0.638 38.982 38.487 -0.238 0.000 1.766 234 N HN 0.259 nan 8.380 nan 0.000 0.618 235 R N -0.075 120.531 120.500 0.177 0.000 2.091 235 R HA -0.157 4.184 4.340 0.002 0.000 0.238 235 R C 1.445 177.882 176.300 0.228 0.000 1.136 235 R CA 2.082 58.373 56.100 0.319 0.000 0.959 235 R CB -0.404 30.014 30.300 0.198 0.000 0.856 235 R HN 0.734 nan 8.270 nan 0.000 0.437 236 E N 0.660 120.933 120.200 0.123 0.000 2.051 236 E HA -0.199 4.153 4.350 0.002 0.000 0.192 236 E C 1.959 178.623 176.600 0.106 0.000 0.991 236 E CA 1.875 58.328 56.400 0.089 0.000 0.799 236 E CB -0.132 29.583 29.700 0.025 0.000 0.748 236 E HN 0.505 nan 8.360 nan 0.000 0.449 237 K N -0.475 119.975 120.400 0.084 0.000 2.097 237 K HA 0.022 4.344 4.320 0.002 0.000 0.205 237 K C 2.424 179.191 176.600 0.278 0.000 1.050 237 K CA 1.337 57.613 56.287 -0.018 0.000 0.938 237 K CB -0.304 31.977 32.500 -0.364 0.000 0.718 237 K HN 0.275 nan 8.250 nan 0.000 0.442 238 L N 0.595 122.150 121.223 0.553 0.000 2.012 238 L HA -0.232 4.109 4.340 0.002 0.000 0.210 238 L C 2.391 179.562 176.870 0.501 0.000 1.073 238 L CA 0.832 56.044 54.840 0.620 0.000 0.748 238 L CB -0.620 41.773 42.059 0.556 0.000 0.891 238 L HN 0.270 nan 8.230 nan 0.000 0.431 239 L N 0.203 121.642 121.223 0.360 0.000 1.990 239 L HA -0.262 4.079 4.340 0.002 0.000 0.213 239 L C 2.383 179.415 176.870 0.270 0.000 1.072 239 L CA 1.899 56.918 54.840 0.298 0.000 0.755 239 L CB -0.560 41.612 42.059 0.189 0.000 0.889 239 L HN 0.215 nan 8.230 nan 0.000 0.432 240 E N -1.645 118.677 120.200 0.204 0.000 2.085 240 E HA -0.314 4.037 4.350 0.002 0.000 0.194 240 E C 2.094 178.805 176.600 0.185 0.000 0.994 240 E CA 1.378 57.868 56.400 0.149 0.000 0.801 240 E CB -0.267 29.480 29.700 0.078 0.000 0.743 240 E HN 0.697 nan 8.360 nan 0.000 0.453 241 H N -0.361 118.796 119.070 0.146 0.000 2.267 241 H HA -0.195 4.362 4.556 0.002 0.000 0.297 241 H C 1.519 176.916 175.328 0.116 0.000 1.080 241 H CA 2.008 58.116 56.048 0.100 0.000 1.278 241 H CB -0.244 29.550 29.762 0.053 0.000 1.365 241 H HN 0.188 nan 8.280 nan 0.000 0.489 242 Y N -0.166 120.309 120.300 0.292 0.000 2.439 242 Y HA -0.031 4.520 4.550 0.002 0.000 0.292 242 Y C 2.546 178.569 175.900 0.205 0.000 1.130 242 Y CA 0.613 58.855 58.100 0.237 0.000 1.254 242 Y CB -0.299 38.346 38.460 0.307 0.000 1.000 242 Y HN 0.192 nan 8.280 nan 0.000 0.554 243 L N -0.932 120.458 121.223 0.278 0.000 2.046 243 L HA -0.245 4.096 4.340 0.002 0.000 0.208 243 L C 2.285 179.228 176.870 0.121 0.000 1.077 243 L CA 1.688 56.636 54.840 0.179 0.000 0.747 243 L CB -0.802 41.340 42.059 0.137 0.000 0.896 243 L HN 0.182 nan 8.230 nan 0.000 0.432 244 T N -1.522 113.078 114.554 0.076 0.000 2.746 244 T HA -0.227 4.124 4.350 0.002 0.000 0.267 244 T C 1.405 176.076 174.700 -0.048 0.000 1.039 244 T CA 1.462 63.551 62.100 -0.018 0.000 1.142 244 T CB -0.325 68.494 68.868 -0.082 0.000 0.866 244 T HN 0.367 nan 8.240 nan 0.000 0.444 245 W N 1.702 122.952 121.300 -0.084 0.000 2.335 245 W HA -0.036 4.625 4.660 0.002 0.000 0.311 245 W C 2.119 178.637 176.519 -0.001 0.000 1.213 245 W CA 0.938 58.257 57.345 -0.044 0.000 1.274 245 W CB -0.479 28.980 29.460 -0.002 0.000 1.148 245 W HN 0.341 nan 8.180 nan 0.000 0.498 246 I N -1.332 119.395 120.570 0.262 0.000 3.176 246 I HA -0.105 4.067 4.170 0.002 0.000 0.275 246 I C 1.662 177.829 176.117 0.083 0.000 1.298 246 I CA 1.258 62.654 61.300 0.160 0.000 1.445 246 I CB -0.554 37.525 38.000 0.132 0.000 1.075 246 I HN -0.102 nan 8.210 nan 0.000 0.482 247 K N 1.368 121.798 120.400 0.049 0.000 2.360 247 K HA -0.049 4.272 4.320 0.002 0.000 0.201 247 K C 1.964 178.561 176.600 -0.005 0.000 1.046 247 K CA 1.093 57.385 56.287 0.008 0.000 0.945 247 K CB -0.258 32.229 32.500 -0.021 0.000 0.750 247 K HN 0.488 nan 8.250 nan 0.000 0.464 248 L N 0.480 121.705 121.223 0.003 0.000 2.127 248 L HA -0.193 4.148 4.340 0.002 0.000 0.211 248 L C 2.334 179.213 176.870 0.015 0.000 1.089 248 L CA 1.198 56.039 54.840 0.002 0.000 0.757 248 L CB -0.297 41.782 42.059 0.033 0.000 0.899 248 L HN 0.174 nan 8.230 nan 0.000 0.434 249 R N -1.016 119.499 120.500 0.025 0.000 2.152 249 R HA -0.157 4.184 4.340 0.002 0.000 0.232 249 R C 2.373 178.673 176.300 0.001 0.000 1.117 249 R CA 1.064 57.171 56.100 0.011 0.000 0.981 249 R CB -0.267 30.040 30.300 0.012 0.000 0.870 249 R HN 0.300 nan 8.270 nan 0.000 0.451 250 Q N 0.361 120.161 119.800 0.001 0.000 2.291 250 Q HA -0.082 4.259 4.340 0.002 0.000 0.205 250 Q C 1.441 177.437 176.000 -0.007 0.000 0.970 250 Q CA 1.229 57.029 55.803 -0.004 0.000 0.876 250 Q CB -0.031 28.703 28.738 -0.006 0.000 0.935 250 Q HN 0.375 nan 8.270 nan 0.000 0.455 251 K N -1.061 119.334 120.400 -0.008 0.000 2.410 251 K HA 0.267 4.589 4.320 0.002 0.000 0.200 251 K C 0.964 177.561 176.600 -0.005 0.000 1.023 251 K CA 0.451 56.733 56.287 -0.008 0.000 1.149 251 K CB 0.539 33.032 32.500 -0.011 0.000 0.859 251 K HN 0.401 nan 8.250 nan 0.000 0.514 252 G N 1.495 110.291 108.800 -0.006 0.000 2.153 252 G HA2 -0.271 3.690 3.960 0.002 0.000 0.252 252 G HA3 -0.271 3.690 3.960 0.002 0.000 0.252 252 G C -0.008 174.889 174.900 -0.006 0.000 0.994 252 G CA 0.001 45.095 45.100 -0.009 0.000 0.698 252 G HN 0.270 nan 8.290 nan 0.000 0.521 253 I N 0.413 120.985 120.570 0.004 0.000 2.354 253 I HA 0.475 4.647 4.170 0.002 0.000 0.292 253 I C 0.469 176.599 176.117 0.021 0.000 0.989 253 I CA -0.975 60.336 61.300 0.019 0.000 1.188 253 I CB 1.576 39.599 38.000 0.038 0.000 1.342 253 I HN 0.143 nan 8.210 nan 0.000 0.457 254 E N 5.156 125.356 120.200 0.000 0.000 2.345 254 E HA 0.506 4.857 4.350 0.002 0.000 0.259 254 E C -1.319 175.308 176.600 0.046 0.000 1.117 254 E CA -0.297 56.089 56.400 -0.023 0.000 0.913 254 E CB 1.352 30.977 29.700 -0.125 0.000 1.057 254 E HN 0.289 nan 8.360 nan 0.000 0.432 255 V N 3.395 123.331 119.914 0.036 0.000 2.709 255 V HA 0.610 4.731 4.120 0.002 0.000 0.308 255 V C -1.130 174.983 176.094 0.031 0.000 1.062 255 V CA -0.732 61.624 62.300 0.094 0.000 0.901 255 V CB 1.348 33.268 31.823 0.161 0.000 1.003 255 V HN 0.656 nan 8.190 nan 0.000 0.425 256 F N 4.236 124.067 119.950 -0.197 0.000 2.641 256 F HA 0.583 5.111 4.527 0.002 0.000 0.308 256 F C -0.727 174.879 175.800 -0.323 0.000 1.105 256 F CA -0.929 56.906 58.000 -0.274 0.000 0.964 256 F CB 1.322 40.227 39.000 -0.158 0.000 1.294 256 F HN 0.582 nan 8.300 nan 0.000 0.442 257 C N 4.989 123.552 119.300 -1.228 0.000 2.168 257 C HA 0.562 5.023 4.460 0.002 0.000 0.333 257 C C 1.494 175.799 174.990 -1.142 0.000 1.106 257 C CA 0.447 58.862 59.018 -1.005 0.000 1.574 257 C CB -0.943 26.279 27.740 -0.863 0.000 2.055 257 C HN 1.056 nan 8.230 nan 0.000 0.473 258 G N 3.818 112.181 108.800 -0.729 0.000 2.534 258 G HA2 0.131 4.092 3.960 0.002 0.000 0.217 258 G HA3 0.131 4.092 3.960 0.002 0.000 0.217 258 G C 0.471 175.410 174.900 0.066 0.000 1.128 258 G CA 0.512 45.457 45.100 -0.258 0.000 0.784 258 G HN 0.796 nan 8.290 nan 0.000 0.542 262 A N -1.095 121.966 122.820 0.401 0.000 2.449 262 A HA 0.730 5.051 4.320 0.002 0.000 0.302 262 A C -0.909 176.324 177.584 -0.585 0.000 1.048 262 A CA -0.568 51.415 52.037 -0.090 0.000 0.708 262 A CB 1.570 20.475 19.000 -0.158 0.000 1.274 262 A HN 1.485 nan 8.150 nan 0.000 0.410 263 Y N 1.758 121.421 120.300 -1.063 0.000 2.158 263 Y HA 0.175 4.727 4.550 0.002 0.000 0.365 263 Y C 1.406 177.054 175.900 -0.419 0.000 1.301 263 Y CA 0.631 58.092 58.100 -1.064 0.000 1.735 263 Y CB 0.623 38.677 38.460 -0.676 0.000 1.509 263 Y HN 0.765 nan 8.280 nan 0.000 0.657 264 N N -0.027 118.167 118.700 -0.843 0.000 2.214 264 N HA 0.031 4.772 4.740 0.002 0.000 0.214 264 N C -0.033 175.245 175.510 -0.387 0.000 1.132 264 N CA 0.141 52.896 53.050 -0.492 0.000 0.856 264 N CB 0.138 38.387 38.487 -0.395 0.000 1.020 264 N HN 0.330 nan 8.380 nan 0.000 0.509 265 K N -0.124 120.050 120.400 -0.377 0.000 2.358 265 K HA 0.202 4.524 4.320 0.002 0.000 0.197 265 K C -0.111 176.536 176.600 0.077 0.000 1.025 265 K CA 0.126 56.339 56.287 -0.124 0.000 1.104 265 K CB 0.228 32.659 32.500 -0.114 0.000 0.855 265 K HN 0.127 nan 8.250 nan 0.000 0.531 266 T N 3.547 118.118 114.554 0.028 0.000 2.845 266 T HA 0.286 4.638 4.350 0.002 0.000 0.288 266 T C -2.566 172.138 174.700 0.006 0.000 0.980 266 T CA -1.481 60.636 62.100 0.027 0.000 1.071 266 T CB 1.510 70.364 68.868 -0.024 0.000 0.941 266 T HN -0.109 nan 8.240 nan 0.000 0.487 267 P HA 0.011 nan 4.420 nan 0.000 0.265 267 P C 0.826 178.171 177.300 0.074 0.000 1.187 267 P CA 0.040 63.156 63.100 0.027 0.000 0.766 267 P CB 0.371 32.075 31.700 0.006 0.000 0.820 268 H N 2.741 121.791 119.070 -0.034 0.000 2.387 268 H HA -0.185 4.372 4.556 0.002 0.000 0.299 268 H C 1.506 176.829 175.328 -0.009 0.000 1.090 268 H CA 1.619 57.646 56.048 -0.035 0.000 1.332 268 H CB 0.272 29.996 29.762 -0.063 0.000 1.386 268 H HN 0.566 nan 8.280 nan 0.000 0.516 269 D N 0.079 120.494 120.400 0.025 0.000 2.144 269 D HA -0.109 4.533 4.640 0.002 0.000 0.200 269 D C 2.147 178.455 176.300 0.014 0.000 0.978 269 D CA 0.911 54.900 54.000 -0.019 0.000 0.833 269 D CB -0.484 40.325 40.800 0.015 0.000 0.961 269 D HN 0.266 nan 8.370 nan 0.000 0.470 270 V N 1.084 121.023 119.914 0.042 0.000 2.358 270 V HA -0.199 3.922 4.120 0.002 0.000 0.246 270 V C 2.987 179.134 176.094 0.088 0.000 1.047 270 V CA 1.091 63.447 62.300 0.094 0.000 1.035 270 V CB -0.305 31.556 31.823 0.064 0.000 0.658 270 V HN 0.102 nan 8.190 nan 0.000 0.452 271 V N 0.008 119.946 119.914 0.040 0.000 2.255 271 V HA -0.278 3.843 4.120 0.002 0.000 0.247 271 V C 2.319 178.459 176.094 0.077 0.000 1.051 271 V CA 2.168 64.519 62.300 0.085 0.000 1.018 271 V CB -0.571 31.290 31.823 0.064 0.000 0.641 271 V HN 0.437 nan 8.190 nan 0.000 0.445 272 L N -0.438 120.734 121.223 -0.085 0.000 2.093 272 L HA -0.183 4.159 4.340 0.002 0.000 0.208 272 L C 2.573 179.394 176.870 -0.081 0.000 1.085 272 L CA 1.787 56.544 54.840 -0.139 0.000 0.755 272 L CB -0.621 41.285 42.059 -0.256 0.000 0.904 272 L HN 0.329 nan 8.230 nan 0.000 0.435 273 K N -0.087 120.314 120.400 0.001 0.000 2.002 273 K HA -0.266 4.055 4.320 0.002 0.000 0.209 273 K C 2.144 178.752 176.600 0.013 0.000 1.048 273 K CA 1.983 58.322 56.287 0.085 0.000 0.930 273 K CB -0.389 32.247 32.500 0.226 0.000 0.714 273 K HN 0.279 nan 8.250 nan 0.000 0.438 274 W N 1.378 122.466 121.300 -0.354 0.000 2.335 274 W HA -0.259 4.403 4.660 0.002 0.000 0.311 274 W C 1.676 177.831 176.519 -0.607 0.000 1.213 274 W CA 1.241 58.006 57.345 -0.966 0.000 1.274 274 W CB -0.536 28.265 29.460 -1.099 0.000 1.148 274 W HN 0.187 nan 8.180 nan 0.000 0.498 275 L N 1.538 122.408 121.223 -0.590 0.000 2.042 275 L HA -0.193 4.148 4.340 0.002 0.000 0.210 275 L C 2.407 178.811 176.870 -0.776 0.000 1.076 275 L CA 2.729 57.045 54.840 -0.872 0.000 0.749 275 L CB -1.368 40.479 42.059 -0.353 0.000 0.893 275 L HN 0.338 nan 8.230 nan 0.000 0.432 276 E N -1.089 118.806 120.200 -0.507 0.000 2.072 276 E HA -0.220 4.131 4.350 0.002 0.000 0.191 276 E C 1.746 178.011 176.600 -0.558 0.000 0.985 276 E CA 1.217 57.326 56.400 -0.486 0.000 0.801 276 E CB -0.013 29.561 29.700 -0.211 0.000 0.750 276 E HN 0.485 nan 8.360 nan 0.000 0.452 277 D N 0.580 120.740 120.400 -0.400 0.000 2.106 277 D HA -0.198 4.443 4.640 0.002 0.000 0.191 277 D C 1.973 177.966 176.300 -0.512 0.000 0.997 277 D CA 0.917 54.743 54.000 -0.290 0.000 0.834 277 D CB -0.368 40.448 40.800 0.027 0.000 0.956 277 D HN 0.188 nan 8.370 nan 0.000 0.448 278 L N 0.538 121.251 121.223 -0.849 0.000 2.017 278 L HA -0.111 4.231 4.340 0.002 0.000 0.208 278 L C 2.230 178.402 176.870 -1.163 0.000 1.073 278 L CA 1.432 55.622 54.840 -1.083 0.000 0.745 278 L CB -0.580 40.598 42.059 -1.467 0.000 0.894 278 L HN 0.045 nan 8.230 nan 0.000 0.432 279 L N -0.658 119.948 121.223 -1.027 0.000 2.131 279 L HA -0.182 4.159 4.340 0.002 0.000 0.210 279 L C 2.640 179.093 176.870 -0.694 0.000 1.092 279 L CA 1.308 55.632 54.840 -0.860 0.000 0.759 279 L CB -0.626 40.879 42.059 -0.924 0.000 0.903 279 L HN 0.437 nan 8.230 nan 0.000 0.435 280 E N 0.734 120.463 120.200 -0.786 0.000 2.106 280 E HA -0.190 4.161 4.350 0.002 0.000 0.192 280 E C 2.271 178.783 176.600 -0.146 0.000 0.984 280 E CA 1.100 57.249 56.400 -0.418 0.000 0.806 280 E CB 0.053 29.562 29.700 -0.318 0.000 0.750 280 E HN 0.509 nan 8.360 nan 0.000 0.458 281 I N 0.568 121.015 120.570 -0.205 0.000 2.179 281 I HA -0.274 3.898 4.170 0.002 0.000 0.242 281 I C 2.255 178.417 176.117 0.075 0.000 1.088 281 I CA 0.842 62.106 61.300 -0.059 0.000 1.357 281 I CB -0.405 37.544 38.000 -0.084 0.000 1.051 281 I HN 0.055 nan 8.210 nan 0.000 0.409 282 F N 1.394 121.223 119.950 -0.202 0.000 2.126 282 F HA -0.239 4.289 4.527 0.002 0.000 0.299 282 F C 2.560 178.349 175.800 -0.018 0.000 1.096 282 F CA 1.386 59.296 58.000 -0.150 0.000 1.255 282 F CB -1.066 37.829 39.000 -0.174 0.000 0.997 282 F HN 0.074 nan 8.300 nan 0.000 0.479 283 K N -0.275 120.257 120.400 0.219 0.000 2.031 283 K HA -0.124 4.197 4.320 0.002 0.000 0.205 283 K C 2.045 178.730 176.600 0.142 0.000 1.049 283 K CA 1.674 58.085 56.287 0.207 0.000 0.939 283 K CB -0.262 32.410 32.500 0.286 0.000 0.717 283 K HN 0.131 nan 8.250 nan 0.000 0.438 284 T N 1.841 116.468 114.554 0.123 0.000 2.720 284 T HA -0.098 4.253 4.350 0.002 0.000 0.268 284 T C 1.537 176.291 174.700 0.090 0.000 1.037 284 T CA 1.207 63.365 62.100 0.096 0.000 1.144 284 T CB -0.005 68.914 68.868 0.085 0.000 0.864 284 T HN 0.198 nan 8.240 nan 0.000 0.444 285 L N 0.727 122.015 121.223 0.107 0.000 2.592 285 L HA 0.246 4.587 4.340 0.002 0.000 0.227 285 L C 0.795 177.698 176.870 0.055 0.000 1.127 285 L CA -0.084 54.812 54.840 0.093 0.000 0.884 285 L CB -0.482 41.657 42.059 0.133 0.000 1.065 285 L HN 0.293 nan 8.230 nan 0.000 0.457 286 N N 1.105 119.838 118.700 0.055 0.000 2.740 286 N HA -0.215 4.527 4.740 0.002 0.000 0.248 286 N C -0.509 174.979 175.510 -0.038 0.000 1.062 286 N CA 0.406 53.465 53.050 0.016 0.000 0.704 286 N CB -1.185 37.299 38.487 -0.006 0.000 0.968 286 N HN 0.318 nan 8.380 nan 0.000 0.547 287 I N 0.317 120.848 120.570 -0.065 0.000 2.315 287 I HA 0.367 4.539 4.170 0.002 0.000 0.291 287 I C 1.586 177.560 176.117 -0.239 0.000 1.006 287 I CA -0.494 60.656 61.300 -0.251 0.000 1.265 287 I CB 1.361 39.025 38.000 -0.560 0.000 1.387 287 I HN 0.250 nan 8.210 nan 0.000 0.475 288 G N 5.841 114.565 108.800 -0.127 0.000 2.594 288 G HA2 0.388 4.349 3.960 0.002 0.000 0.243 288 G HA3 0.388 4.349 3.960 0.002 0.000 0.243 288 G C -0.785 174.032 174.900 -0.137 0.000 1.229 288 G CA -0.107 45.002 45.100 0.015 0.000 0.843 288 G HN 0.573 nan 8.290 nan 0.000 0.578 289 F N -1.364 118.565 119.950 -0.035 0.000 2.613 289 F HA 0.832 5.360 4.527 0.002 0.000 0.314 289 F C -0.307 175.445 175.800 -0.080 0.000 1.075 289 F CA -1.916 55.924 58.000 -0.267 0.000 0.945 289 F CB 1.840 40.802 39.000 -0.063 0.000 1.310 289 F HN 0.722 nan 8.300 nan 0.000 0.467 290 A N 2.860 125.751 122.820 0.118 0.000 2.414 290 A HA 0.628 4.949 4.320 0.002 0.000 0.286 290 A C -1.631 176.113 177.584 0.267 0.000 1.073 290 A CA -0.687 51.510 52.037 0.266 0.000 0.727 290 A CB 1.014 20.311 19.000 0.495 0.000 1.215 290 A HN 0.961 nan 8.150 nan 0.000 0.430 291 L N 3.612 124.955 121.223 0.200 0.000 2.499 291 L HA 0.065 4.406 4.340 0.002 0.000 0.273 291 L C 1.292 178.439 176.870 0.462 0.000 1.195 291 L CA 0.306 55.320 54.840 0.290 0.000 0.882 291 L CB 0.258 42.446 42.059 0.215 0.000 1.133 291 L HN 0.895 nan 8.230 nan 0.000 0.483 292 W N 5.194 126.667 121.300 0.289 0.000 2.350 292 W HA -0.150 4.511 4.660 0.002 0.000 0.289 292 W C -0.123 176.525 176.519 0.216 0.000 1.215 292 W CA 0.749 58.221 57.345 0.212 0.000 1.236 292 W CB 0.231 29.729 29.460 0.063 0.000 1.130 292 W HN 0.643 nan 8.180 nan 0.000 0.541 293 N N -1.137 117.692 118.700 0.216 0.000 2.262 293 N HA 0.181 4.923 4.740 0.002 0.000 0.295 293 N C -0.324 175.383 175.510 0.329 0.000 1.161 293 N CA -0.761 52.327 53.050 0.063 0.000 0.767 293 N CB 1.768 40.290 38.487 0.057 0.000 1.499 293 N HN -0.189 nan 8.380 nan 0.000 0.476 294 F N 1.294 121.224 119.950 -0.034 0.000 2.204 294 F HA 0.349 4.878 4.527 0.002 0.000 0.276 294 F C 0.463 176.167 175.800 -0.159 0.000 1.085 294 F CA 0.696 58.478 58.000 -0.363 0.000 1.160 294 F CB 0.283 38.917 39.000 -0.610 0.000 1.091 294 F HN 0.218 nan 8.300 nan 0.000 0.522 295 R N 0.689 121.147 120.500 -0.069 0.000 2.297 295 R HA 0.516 4.858 4.340 0.002 0.000 0.308 295 R C -0.424 175.872 176.300 -0.007 0.000 1.029 295 R CA 0.329 56.389 56.100 -0.066 0.000 0.929 295 R CB 0.649 30.975 30.300 0.044 0.000 1.046 295 R HN 0.632 nan 8.270 nan 0.000 0.461 296 G N 3.077 111.887 108.800 0.016 0.000 2.361 296 G HA2 -0.092 3.870 3.960 0.002 0.000 0.331 296 G HA3 -0.092 3.870 3.960 0.002 0.000 0.331 296 G C -2.643 172.334 174.900 0.128 0.000 1.324 296 G CA -1.152 43.980 45.100 0.052 0.000 0.984 296 G HN 0.314 nan 8.290 nan 0.000 0.586 297 P HA 0.055 nan 4.420 nan 0.000 0.216 297 P C 1.356 178.792 177.300 0.226 0.000 1.150 297 P CA 1.151 64.382 63.100 0.218 0.000 0.837 297 P CB -0.011 31.946 31.700 0.428 0.000 0.786 298 F N -1.217 118.900 119.950 0.279 0.000 2.773 298 F HA 0.265 4.794 4.527 0.002 0.000 0.304 298 F C 1.740 177.698 175.800 0.264 0.000 1.129 298 F CA -0.021 58.178 58.000 0.331 0.000 1.378 298 F CB -0.521 38.784 39.000 0.509 0.000 1.095 298 F HN -0.163 nan 8.300 nan 0.000 0.565 299 G N 0.200 109.188 108.800 0.313 0.000 2.613 299 G HA2 0.425 4.386 3.960 0.002 0.000 0.303 299 G HA3 0.425 4.386 3.960 0.002 0.000 0.303 299 G C 0.872 175.852 174.900 0.132 0.000 1.312 299 G CA -0.480 44.752 45.100 0.220 0.000 1.036 299 G HN 0.234 nan 8.290 nan 0.000 0.513 300 I N -2.674 117.907 120.570 0.019 0.000 3.603 300 I HA 0.439 4.610 4.170 0.002 0.000 0.297 300 I C -0.104 175.949 176.117 -0.107 0.000 1.269 300 I CA 0.208 61.478 61.300 -0.049 0.000 1.361 300 I CB -0.120 37.806 38.000 -0.124 0.000 1.063 300 I HN -0.052 nan 8.210 nan 0.000 0.448 301 L N 1.832 122.952 121.223 -0.171 0.000 2.381 301 L HA 0.455 4.797 4.340 0.002 0.000 0.268 301 L C -0.576 176.266 176.870 -0.047 0.000 0.997 301 L CA -0.712 54.058 54.840 -0.118 0.000 0.818 301 L CB 1.586 43.499 42.059 -0.244 0.000 1.310 301 L HN 0.060 nan 8.230 nan 0.000 0.416 302 D N 0.683 121.033 120.400 -0.083 0.000 2.751 302 D HA -0.173 4.469 4.640 0.002 0.000 0.233 302 D C 1.100 177.339 176.300 -0.101 0.000 1.149 302 D CA 1.335 55.253 54.000 -0.136 0.000 0.682 302 D CB -0.888 39.917 40.800 0.009 0.000 1.068 302 D HN 0.710 nan 8.370 nan 0.000 0.429 303 S N -1.158 114.505 115.700 -0.062 0.000 2.558 303 S HA 0.043 4.514 4.470 0.002 0.000 0.217 303 S C 0.765 175.376 174.600 0.018 0.000 0.975 303 S CA 0.281 58.507 58.200 0.044 0.000 0.912 303 S CB 0.174 63.456 63.200 0.136 0.000 0.776 303 S HN 0.403 nan 8.310 nan 0.000 0.526 304 E N 0.516 120.683 120.200 -0.055 0.000 2.476 304 E HA -0.184 4.167 4.350 0.002 0.000 0.251 304 E C -0.570 176.047 176.600 0.028 0.000 1.130 304 E CA 0.190 56.563 56.400 -0.045 0.000 0.736 304 E CB -1.362 28.303 29.700 -0.059 0.000 1.298 304 E HN 0.630 nan 8.360 nan 0.000 0.400 305 R N 0.877 121.469 120.500 0.154 0.000 2.340 305 R HA 0.108 4.449 4.340 0.002 0.000 0.300 305 R C 1.574 177.906 176.300 0.053 0.000 1.069 305 R CA 0.128 56.251 56.100 0.038 0.000 0.984 305 R CB 0.495 30.767 30.300 -0.047 0.000 1.003 305 R HN 0.219 nan 8.270 nan 0.000 0.459 306 K N 1.130 121.526 120.400 -0.007 0.000 2.486 306 K HA -0.060 4.261 4.320 0.002 0.000 0.194 306 K C -0.021 176.562 176.600 -0.027 0.000 1.033 306 K CA 0.977 57.265 56.287 0.001 0.000 1.004 306 K CB 0.311 32.805 32.500 -0.010 0.000 0.798 306 K HN 0.520 nan 8.250 nan 0.000 0.495 307 D N 0.715 121.068 120.400 -0.078 0.000 2.538 307 D HA 0.076 4.717 4.640 0.002 0.000 0.231 307 D C -0.462 175.704 176.300 -0.222 0.000 1.229 307 D CA -0.461 53.477 54.000 -0.103 0.000 0.828 307 D CB 0.300 41.068 40.800 -0.054 0.000 1.035 307 D HN -0.045 nan 8.370 nan 0.000 0.495 308 V N 0.385 120.094 119.914 -0.341 0.000 2.495 308 V HA 0.261 4.382 4.120 0.002 0.000 0.298 308 V C -0.128 175.699 176.094 -0.446 0.000 1.031 308 V CA -0.931 61.001 62.300 -0.614 0.000 0.871 308 V CB 1.864 32.981 31.823 -1.177 0.000 0.988 308 V HN 0.104 nan 8.190 nan 0.000 0.432 309 E N 4.694 124.700 120.200 -0.323 0.000 1.941 309 E HA 0.261 4.612 4.350 0.002 0.000 0.275 309 E C -0.912 175.574 176.600 -0.190 0.000 1.113 309 E CA -0.332 55.969 56.400 -0.164 0.000 0.878 309 E CB -0.117 29.530 29.700 -0.088 0.000 1.070 309 E HN 0.475 nan 8.360 nan 0.000 0.399 310 Y N 1.976 122.242 120.300 -0.057 0.000 2.379 310 Y HA 0.224 4.776 4.550 0.003 0.000 0.337 310 Y C 1.198 177.089 175.900 -0.016 0.000 1.238 310 Y CA 0.018 58.091 58.100 -0.044 0.000 1.405 310 Y CB 0.738 39.176 38.460 -0.037 0.000 1.310 310 Y HN 0.545 nan 8.280 nan 0.000 0.569 311 E N 1.874 122.176 120.200 0.169 0.000 2.231 311 E HA 0.181 4.532 4.350 0.002 0.000 0.277 311 E C -1.150 175.550 176.600 0.166 0.000 0.999 311 E CA -0.721 55.755 56.400 0.127 0.000 0.827 311 E CB 0.705 30.463 29.700 0.098 0.000 1.101 311 E HN 0.603 nan 8.360 nan 0.000 0.393 312 E N 3.588 123.860 120.200 0.120 0.000 2.324 312 E HA 0.009 4.360 4.350 0.002 0.000 0.271 312 E C -0.966 175.724 176.600 0.150 0.000 1.028 312 E CA 0.115 56.571 56.400 0.093 0.000 0.890 312 E CB 0.605 30.313 29.700 0.013 0.000 1.004 312 E HN 0.404 nan 8.360 nan 0.000 0.431 313 W N 5.565 126.831 121.300 -0.056 0.000 2.492 313 W HA 0.118 4.779 4.660 0.001 0.000 0.287 313 W C -1.128 175.380 176.519 -0.019 0.000 1.008 313 W CA -0.810 56.464 57.345 -0.118 0.000 1.557 313 W CB 0.342 29.754 29.460 -0.080 0.000 1.419 313 W HN 0.730 nan 8.180 nan 0.000 0.408 314 Y N 2.905 122.998 120.300 -0.344 0.000 3.389 314 Y HA -0.253 4.298 4.550 0.003 0.000 0.213 314 Y C 1.531 177.485 175.900 0.091 0.000 1.272 314 Y CA 1.959 59.951 58.100 -0.181 0.000 1.444 314 Y CB -1.469 36.855 38.460 -0.227 0.000 1.445 314 Y HN 0.713 nan 8.280 nan 0.000 0.583 315 G N -2.131 106.734 108.800 0.109 0.000 2.205 315 G HA2 -0.315 3.646 3.960 0.002 0.000 0.261 315 G HA3 -0.315 3.646 3.960 0.002 0.000 0.261 315 G C 0.221 175.120 174.900 -0.000 0.000 0.980 315 G CA 0.327 45.464 45.100 0.061 0.000 0.632 315 G HN 0.677 nan 8.290 nan 0.000 0.533 316 H N 0.072 119.224 119.070 0.137 0.000 2.530 316 H HA 0.544 5.101 4.556 0.002 0.000 0.342 316 H C -0.088 175.286 175.328 0.076 0.000 1.312 316 H CA -0.260 55.862 56.048 0.125 0.000 1.376 316 H CB 1.025 30.925 29.762 0.230 0.000 1.692 316 H HN 0.080 nan 8.280 nan 0.000 0.622 317 K N 1.714 122.183 120.400 0.115 0.000 2.425 317 K HA 0.227 4.548 4.320 0.002 0.000 0.259 317 K C -1.144 175.522 176.600 0.111 0.000 0.978 317 K CA -0.723 55.561 56.287 -0.004 0.000 0.883 317 K CB 1.574 33.818 32.500 -0.427 0.000 1.110 317 K HN 0.106 nan 8.250 nan 0.000 0.436 318 L N 2.816 124.182 121.223 0.239 0.000 2.295 318 L HA 0.293 4.634 4.340 0.002 0.000 0.285 318 L C -0.484 176.485 176.870 0.166 0.000 1.035 318 L CA -0.187 54.730 54.840 0.130 0.000 0.806 318 L CB 1.218 43.254 42.059 -0.039 0.000 1.214 318 L HN 0.458 nan 8.230 nan 0.000 0.426 319 D N 3.230 123.672 120.400 0.070 0.000 2.483 319 D HA 0.087 4.729 4.640 0.002 0.000 0.220 319 D C 1.129 177.360 176.300 -0.116 0.000 1.173 319 D CA -0.173 53.781 54.000 -0.076 0.000 0.964 319 D CB 0.565 41.355 40.800 -0.016 0.000 1.046 319 D HN 0.573 nan 8.370 nan 0.000 0.517 320 R N 3.195 123.618 120.500 -0.128 0.000 2.096 320 R HA -0.037 4.304 4.340 0.002 0.000 0.235 320 R C 0.702 176.932 176.300 -0.117 0.000 1.127 320 R CA 1.152 57.154 56.100 -0.163 0.000 0.968 320 R CB -0.047 30.183 30.300 -0.117 0.000 0.861 320 R HN 0.235 nan 8.270 nan 0.000 0.440 324 E N 0.612 120.752 120.200 -0.100 0.000 2.153 324 E HA -0.099 4.253 4.350 0.002 0.000 0.194 324 E C 1.979 178.581 176.600 0.002 0.000 0.988 324 E CA 1.639 58.002 56.400 -0.062 0.000 0.811 324 E CB -0.258 29.399 29.700 -0.071 0.000 0.746 324 E HN 0.440 nan 8.360 nan 0.000 0.466 325 L N 0.727 121.963 121.223 0.022 0.000 2.012 325 L HA -0.155 4.186 4.340 0.002 0.000 0.210 325 L C 2.226 179.193 176.870 0.161 0.000 1.073 325 L CA 1.488 56.376 54.840 0.080 0.000 0.748 325 L CB -0.687 41.386 42.059 0.024 0.000 0.891 325 L HN 0.085 nan 8.230 nan 0.000 0.431 326 L N -0.935 120.380 121.223 0.154 0.000 2.083 326 L HA -0.217 4.124 4.340 0.002 0.000 0.209 326 L C 2.695 179.772 176.870 0.345 0.000 1.083 326 L CA 1.420 56.423 54.840 0.271 0.000 0.752 326 L CB -0.467 41.845 42.059 0.422 0.000 0.899 326 L HN 0.237 nan 8.230 nan 0.000 0.433 327 R N -0.313 120.314 120.500 0.211 0.000 2.148 327 R HA -0.116 4.225 4.340 0.002 0.000 0.223 327 R C 2.226 178.531 176.300 0.007 0.000 1.088 327 R CA 0.639 56.768 56.100 0.047 0.000 0.985 327 R CB -0.155 30.134 30.300 -0.019 0.000 0.880 327 R HN 0.236 nan 8.270 nan 0.000 0.451 328 K N -0.318 120.071 120.400 -0.020 0.000 2.209 328 K HA -0.100 4.222 4.320 0.002 0.000 0.204 328 K C -0.188 176.213 176.600 -0.332 0.000 1.048 328 K CA 1.167 57.328 56.287 -0.210 0.000 0.940 328 K CB 0.209 32.517 32.500 -0.320 0.000 0.729 328 K HN 0.006 nan 8.250 nan 0.000 0.451 329 Y N 0.000 120.338 120.300 0.063 0.000 2.660 329 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 329 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 329 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 329 Y HN 0.000 nan 8.280 nan 0.000 0.758