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 1is2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNPDLRKERA SATFNPELIT HILDGSPENT RRRREIENLI LNDPDFQHED DATA SEQUENCE YNFLTRSQRY EVAVKKSATM VKKMREYGIS DPEEIMWFKN SVHRGHPEPL DATA SEQUENCE DLHLGMFLPT LLHQATAEQQ ERFFMPAWNL EITGTYAQTE MGHGTHLRGL DATA SEQUENCE ETTATYDPKT QEFILNSPTV TSIKWWPGGL GKTSNHAIVL AQLITQGECY DATA SEQUENCE GLHAFVVPIR EIGTHKPLPG ITVGDIGPKF GYEEMDNGYL KMDNYRIPRE DATA SEQUENCE NMLMKYAQVK PDGTYVKXXX XXXXXXXMVF VRSFLVGNAA QSLSKACTIA DATA SEQUENCE IRYSAVRRQS EIKQSEPEPQ ILDFQTQQYK LFPLLATAYA FHFVGRYMKE DATA SEQUENCE TYLRINESIG QGDLSELPEL HALTAGLKAF TTWTANAGIE ECRMACGGHG DATA SEQUENCE YSHSSGIPNI YVTFTPACTF EGENTVMMLQ TARFLMKIYD QVRSGKLVGG DATA SEQUENCE MVSYLNDLXX XXXXXXXXXX XXXXVDINSL EGLTEAYKLR AARLVEIAAK DATA SEQUENCE NLQTHVSHRK SKEVAWNLTS VDLVRASEAH CHYVVVKVFS DKLPKIQDKA DATA SEQUENCE VQAVLRNLCL LYSLYGISQK GGDFLEGSII TGAQLSQVNA RILELLTLIR DATA SEQUENCE PNAVALVDAF DFKDMTLGSV LGRYDGNVYE NLFEWAKKSP LNKTEVHESY DATA SEQUENCE HKHLK 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 N N 2.763 121.435 118.700 -0.048 0.000 2.440 2 N HA 0.177 4.921 4.740 0.007 0.000 0.265 2 N C -1.773 173.704 175.510 -0.055 0.000 1.239 2 N CA -0.966 52.054 53.050 -0.050 0.000 0.909 2 N CB 0.898 39.340 38.487 -0.074 0.000 1.066 2 N HN 0.503 nan 8.380 nan 0.000 0.474 3 P HA -0.112 nan 4.420 nan 0.000 0.223 3 P C 0.346 177.614 177.300 -0.052 0.000 1.144 3 P CA 0.923 63.998 63.100 -0.041 0.000 0.783 3 P CB 0.502 32.185 31.700 -0.028 0.000 0.771 4 D N -0.318 120.047 120.400 -0.058 0.000 2.183 4 D HA -0.016 4.628 4.640 0.007 0.000 0.203 4 D C 2.080 178.332 176.300 -0.081 0.000 0.969 4 D CA 0.798 54.758 54.000 -0.067 0.000 0.842 4 D CB -0.177 40.581 40.800 -0.071 0.000 0.957 4 D HN 0.242 nan 8.370 nan 0.000 0.484 5 L N 0.540 121.705 121.223 -0.098 0.000 2.270 5 L HA -0.009 4.336 4.340 0.007 0.000 0.210 5 L C 2.477 179.273 176.870 -0.123 0.000 1.104 5 L CA 0.411 55.176 54.840 -0.125 0.000 0.804 5 L CB -0.102 41.853 42.059 -0.173 0.000 0.937 5 L HN -0.007 nan 8.230 nan 0.000 0.450 6 R N 1.482 121.922 120.500 -0.100 0.000 2.148 6 R HA -0.146 4.199 4.340 0.007 0.000 0.223 6 R C 2.099 178.354 176.300 -0.075 0.000 1.088 6 R CA 1.316 57.365 56.100 -0.085 0.000 0.985 6 R CB -0.367 29.896 30.300 -0.062 0.000 0.880 6 R HN 0.340 nan 8.270 nan 0.000 0.451 7 K N 0.183 120.542 120.400 -0.068 0.000 2.228 7 K HA -0.012 4.312 4.320 0.007 0.000 0.202 7 K C 1.254 177.815 176.600 -0.066 0.000 1.051 7 K CA 0.941 57.192 56.287 -0.060 0.000 0.960 7 K CB 0.131 32.600 32.500 -0.051 0.000 0.743 7 K HN 0.090 nan 8.250 nan 0.000 0.458 8 E N 1.572 121.729 120.200 -0.073 0.000 2.107 8 E HA -0.087 4.267 4.350 0.007 0.000 0.191 8 E C 2.086 178.631 176.600 -0.093 0.000 0.982 8 E CA 1.032 57.389 56.400 -0.071 0.000 0.809 8 E CB -0.041 29.618 29.700 -0.068 0.000 0.756 8 E HN 0.388 nan 8.360 nan 0.000 0.459 9 R N 0.491 120.926 120.500 -0.108 0.000 2.090 9 R HA 0.029 4.373 4.340 0.007 0.000 0.228 9 R C 2.300 178.522 176.300 -0.130 0.000 1.110 9 R CA 1.084 57.106 56.100 -0.130 0.000 0.973 9 R CB -0.239 29.988 30.300 -0.121 0.000 0.869 9 R HN 0.092 nan 8.270 nan 0.000 0.440 10 A N 0.802 123.563 122.820 -0.099 0.000 1.972 10 A HA -0.157 4.167 4.320 0.007 0.000 0.219 10 A C 2.038 179.568 177.584 -0.090 0.000 1.169 10 A CA 1.829 53.813 52.037 -0.087 0.000 0.635 10 A CB -0.425 18.536 19.000 -0.065 0.000 0.810 10 A HN 0.420 nan 8.150 nan 0.000 0.446 11 S N -0.322 115.327 115.700 -0.085 0.000 2.561 11 S HA 0.457 4.931 4.470 0.007 0.000 0.225 11 S C 0.953 175.498 174.600 -0.092 0.000 0.977 11 S CA 0.293 58.449 58.200 -0.073 0.000 0.926 11 S CB -0.708 62.460 63.200 -0.053 0.000 0.769 11 S HN 0.881 nan 8.310 nan 0.000 0.533 12 A N 2.389 125.118 122.820 -0.153 0.000 2.511 12 A HA 0.410 4.734 4.320 0.007 0.000 0.242 12 A C 1.300 178.765 177.584 -0.198 0.000 1.069 12 A CA 0.339 52.232 52.037 -0.241 0.000 0.763 12 A CB -0.026 18.682 19.000 -0.487 0.000 1.001 12 A HN 0.582 nan 8.150 nan 0.000 0.498 13 T N -0.457 114.055 114.554 -0.069 0.000 3.163 13 T HA 0.453 4.807 4.350 0.007 0.000 0.252 13 T C -0.045 174.713 174.700 0.097 0.000 1.056 13 T CA 0.307 62.419 62.100 0.021 0.000 0.947 13 T CB -1.028 67.884 68.868 0.074 0.000 1.016 13 T HN 0.971 nan 8.240 nan 0.000 0.554 14 F N -1.147 118.762 119.950 -0.067 0.000 2.685 14 F HA 0.572 5.103 4.527 0.007 0.000 0.315 14 F C -0.974 174.785 175.800 -0.069 0.000 1.126 14 F CA -1.857 56.102 58.000 -0.068 0.000 0.950 14 F CB 1.185 40.136 39.000 -0.082 0.000 1.360 14 F HN -0.084 nan 8.300 nan 0.000 0.469 15 N N 1.937 120.659 118.700 0.036 0.000 2.420 15 N HA 0.338 5.082 4.740 0.007 0.000 0.249 15 N C -2.134 173.412 175.510 0.060 0.000 1.033 15 N CA -1.876 51.136 53.050 -0.063 0.000 0.944 15 N CB 1.409 39.883 38.487 -0.022 0.000 1.113 15 N HN 0.319 nan 8.380 nan 0.000 0.502 16 P HA -0.177 nan 4.420 nan 0.000 0.217 16 P C 0.804 178.087 177.300 -0.028 0.000 1.148 16 P CA 0.962 64.102 63.100 0.066 0.000 0.828 16 P CB 0.294 31.960 31.700 -0.057 0.000 0.783 17 E N 0.009 120.134 120.200 -0.124 0.000 2.085 17 E HA -0.171 4.183 4.350 0.007 0.000 0.194 17 E C 1.791 178.081 176.600 -0.518 0.000 0.994 17 E CA 1.175 57.398 56.400 -0.295 0.000 0.801 17 E CB -1.114 28.426 29.700 -0.266 0.000 0.743 17 E HN 0.157 nan 8.360 nan 0.000 0.453 18 L N 0.012 121.073 121.223 -0.270 0.000 2.191 18 L HA -0.112 4.232 4.340 0.007 0.000 0.212 18 L C 2.387 179.233 176.870 -0.040 0.000 1.103 18 L CA 0.829 55.584 54.840 -0.142 0.000 0.769 18 L CB -0.398 41.674 42.059 0.022 0.000 0.908 18 L HN 0.216 nan 8.230 nan 0.000 0.438 19 I N -0.600 119.957 120.570 -0.023 0.000 2.500 19 I HA -0.173 4.001 4.170 0.007 0.000 0.252 19 I C 2.376 178.500 176.117 0.011 0.000 1.142 19 I CA 0.998 62.310 61.300 0.020 0.000 1.451 19 I CB -0.291 37.713 38.000 0.008 0.000 1.093 19 I HN 0.218 nan 8.210 nan 0.000 0.430 20 T N -0.706 113.808 114.554 -0.068 0.000 2.821 20 T HA -0.181 4.174 4.350 0.007 0.000 0.267 20 T C 1.692 176.420 174.700 0.047 0.000 1.046 20 T CA 1.330 63.392 62.100 -0.064 0.000 1.139 20 T CB -0.438 68.356 68.868 -0.123 0.000 0.871 20 T HN 0.467 nan 8.240 nan 0.000 0.454 21 H N 0.455 119.529 119.070 0.007 0.000 2.321 21 H HA 0.014 4.575 4.556 0.007 0.000 0.300 21 H C 2.253 177.609 175.328 0.047 0.000 1.087 21 H CA 1.141 57.201 56.048 0.021 0.000 1.319 21 H CB -0.159 29.618 29.762 0.025 0.000 1.379 21 H HN 0.261 nan 8.280 nan 0.000 0.501 22 I N 0.739 121.429 120.570 0.200 0.000 2.286 22 I HA -0.267 3.907 4.170 0.007 0.000 0.248 22 I C 2.066 178.286 176.117 0.171 0.000 1.115 22 I CA 0.989 62.397 61.300 0.180 0.000 1.392 22 I CB -0.172 37.947 38.000 0.198 0.000 1.065 22 I HN 0.237 nan 8.210 nan 0.000 0.418 23 L N 0.084 121.371 121.223 0.108 0.000 2.093 23 L HA -0.190 4.155 4.340 0.007 0.000 0.208 23 L C 1.739 178.666 176.870 0.094 0.000 1.085 23 L CA 1.156 56.019 54.840 0.038 0.000 0.755 23 L CB -0.524 41.472 42.059 -0.104 0.000 0.904 23 L HN 0.259 nan 8.230 nan 0.000 0.435 24 D N -0.628 119.834 120.400 0.104 0.000 2.349 24 D HA 0.044 4.688 4.640 0.007 0.000 0.215 24 D C 1.695 178.102 176.300 0.178 0.000 1.016 24 D CA 1.105 55.193 54.000 0.147 0.000 0.870 24 D CB 0.791 41.645 40.800 0.089 0.000 0.917 24 D HN 0.424 nan 8.370 nan 0.000 0.524 25 G N 0.902 109.791 108.800 0.148 0.000 2.258 25 G HA2 -0.244 3.720 3.960 0.007 0.000 0.233 25 G HA3 -0.244 3.720 3.960 0.007 0.000 0.233 25 G C 0.345 175.302 174.900 0.095 0.000 1.006 25 G CA 0.483 45.660 45.100 0.128 0.000 0.620 25 G HN 0.748 nan 8.290 nan 0.000 0.511 26 S N -1.596 114.153 115.700 0.082 0.000 2.614 26 S HA 0.620 5.094 4.470 0.007 0.000 0.280 26 S C -2.355 172.205 174.600 -0.067 0.000 1.111 26 S CA 0.072 58.280 58.200 0.013 0.000 0.847 26 S CB 1.411 64.621 63.200 0.017 0.000 1.079 26 S HN -0.036 nan 8.310 nan 0.000 0.452 27 P HA -0.086 nan 4.420 nan 0.000 0.216 27 P C 1.374 178.562 177.300 -0.188 0.000 1.150 27 P CA 1.622 64.402 63.100 -0.533 0.000 0.837 27 P CB 0.116 31.431 31.700 -0.643 0.000 0.786 28 E N -0.440 119.707 120.200 -0.089 0.000 2.150 28 E HA -0.157 4.197 4.350 0.007 0.000 0.193 28 E C 1.763 178.389 176.600 0.043 0.000 0.985 28 E CA 1.249 57.641 56.400 -0.014 0.000 0.814 28 E CB -0.971 28.734 29.700 0.008 0.000 0.752 28 E HN 0.085 nan 8.360 nan 0.000 0.466 29 N N -0.466 118.281 118.700 0.078 0.000 2.244 29 N HA -0.083 4.661 4.740 0.007 0.000 0.183 29 N C 1.505 177.022 175.510 0.013 0.000 1.016 29 N CA 1.595 54.756 53.050 0.185 0.000 0.866 29 N CB -0.324 38.325 38.487 0.271 0.000 0.980 29 N HN 0.226 nan 8.380 nan 0.000 0.430 30 T N 1.412 115.954 114.554 -0.020 0.000 2.668 30 T HA -0.103 4.252 4.350 0.007 0.000 0.262 30 T C 1.978 176.616 174.700 -0.105 0.000 1.045 30 T CA 0.725 62.778 62.100 -0.079 0.000 1.152 30 T CB -0.043 68.872 68.868 0.078 0.000 0.864 30 T HN 0.181 nan 8.240 nan 0.000 0.419 31 R N 1.364 121.842 120.500 -0.037 0.000 2.103 31 R HA -0.141 4.204 4.340 0.007 0.000 0.242 31 R C 2.395 178.675 176.300 -0.034 0.000 1.142 31 R CA 1.805 57.888 56.100 -0.029 0.000 0.960 31 R CB -0.387 29.908 30.300 -0.008 0.000 0.858 31 R HN 0.182 nan 8.270 nan 0.000 0.439 32 R N 0.860 121.358 120.500 -0.004 0.000 2.073 32 R HA -0.016 4.328 4.340 0.007 0.000 0.229 32 R C 2.470 178.771 176.300 0.002 0.000 1.120 32 R CA 1.867 58.006 56.100 0.065 0.000 0.967 32 R CB -0.564 29.860 30.300 0.208 0.000 0.862 32 R HN 0.289 nan 8.270 nan 0.000 0.436 33 R N 0.095 120.404 120.500 -0.318 0.000 2.073 33 R HA -0.042 4.302 4.340 0.007 0.000 0.234 33 R C 2.022 178.116 176.300 -0.343 0.000 1.134 33 R CA 1.647 57.303 56.100 -0.739 0.000 0.952 33 R CB -0.150 29.220 30.300 -1.550 0.000 0.850 33 R HN 0.161 nan 8.270 nan 0.000 0.433 34 R N 0.100 120.447 120.500 -0.256 0.000 2.193 34 R HA -0.115 4.230 4.340 0.007 0.000 0.229 34 R C 2.123 178.368 176.300 -0.091 0.000 1.110 34 R CA 1.310 57.315 56.100 -0.159 0.000 0.988 34 R CB -0.083 30.142 30.300 -0.127 0.000 0.871 34 R HN 0.458 nan 8.270 nan 0.000 0.458 35 E N 1.008 121.173 120.200 -0.058 0.000 2.028 35 E HA -0.134 4.220 4.350 0.007 0.000 0.190 35 E C 1.917 178.512 176.600 -0.008 0.000 0.984 35 E CA 0.808 57.195 56.400 -0.022 0.000 0.800 35 E CB 0.065 29.769 29.700 0.006 0.000 0.758 35 E HN 0.214 nan 8.360 nan 0.000 0.448 36 I N 1.271 121.864 120.570 0.040 0.000 2.118 36 I HA -0.303 3.871 4.170 0.007 0.000 0.241 36 I C 2.310 178.426 176.117 -0.000 0.000 1.070 36 I CA 1.487 62.847 61.300 0.099 0.000 1.327 36 I CB -0.354 37.802 38.000 0.260 0.000 1.034 36 I HN 0.191 nan 8.210 nan 0.000 0.405 37 E N 0.583 120.756 120.200 -0.045 0.000 2.219 37 E HA -0.232 4.122 4.350 0.007 0.000 0.198 37 E C 1.699 178.253 176.600 -0.077 0.000 0.998 37 E CA 1.287 57.634 56.400 -0.088 0.000 0.818 37 E CB -0.234 29.407 29.700 -0.098 0.000 0.741 37 E HN 0.614 nan 8.360 nan 0.000 0.477 38 N N -0.137 118.529 118.700 -0.056 0.000 2.395 38 N HA 0.008 4.752 4.740 0.007 0.000 0.175 38 N C 1.765 177.261 175.510 -0.024 0.000 1.029 38 N CA 0.044 53.069 53.050 -0.041 0.000 0.897 38 N CB 0.153 38.617 38.487 -0.038 0.000 0.991 38 N HN 0.059 nan 8.380 nan 0.000 0.441 39 L N 0.928 122.134 121.223 -0.029 0.000 2.079 39 L HA -0.166 4.178 4.340 0.007 0.000 0.210 39 L C 1.939 178.850 176.870 0.067 0.000 1.081 39 L CA 1.248 56.079 54.840 -0.014 0.000 0.752 39 L CB -0.228 41.800 42.059 -0.052 0.000 0.896 39 L HN 0.223 nan 8.230 nan 0.000 0.433 40 I N -1.306 119.262 120.570 -0.003 0.000 2.429 40 I HA -0.230 3.944 4.170 0.007 0.000 0.247 40 I C 2.335 178.492 176.117 0.067 0.000 1.099 40 I CA 0.307 61.627 61.300 0.033 0.000 1.422 40 I CB -0.269 37.543 38.000 -0.313 0.000 1.112 40 I HN 0.178 nan 8.210 nan 0.000 0.430 41 L N 1.530 122.749 121.223 -0.006 0.000 2.089 41 L HA -0.229 4.115 4.340 0.007 0.000 0.213 41 L C 0.995 177.878 176.870 0.022 0.000 1.079 41 L CA 2.338 57.177 54.840 -0.001 0.000 0.758 41 L CB -0.932 41.113 42.059 -0.023 0.000 0.891 41 L HN 0.351 nan 8.230 nan 0.000 0.433 42 N N -0.011 118.707 118.700 0.030 0.000 2.276 42 N HA 0.028 4.773 4.740 0.007 0.000 0.212 42 N C -0.775 174.763 175.510 0.047 0.000 1.127 42 N CA -0.054 53.014 53.050 0.030 0.000 0.834 42 N CB 0.135 38.633 38.487 0.019 0.000 1.014 42 N HN 0.328 nan 8.380 nan 0.000 0.491 43 D N 0.245 120.694 120.400 0.082 0.000 2.349 43 D HA 0.184 4.829 4.640 0.007 0.000 0.232 43 D C -1.495 174.814 176.300 0.015 0.000 1.071 43 D CA -2.457 51.584 54.000 0.068 0.000 0.832 43 D CB 1.607 42.496 40.800 0.149 0.000 1.086 43 D HN -0.058 nan 8.370 nan 0.000 0.504 44 P HA -0.133 nan 4.420 nan 0.000 0.219 44 P C 0.285 177.526 177.300 -0.099 0.000 1.146 44 P CA 0.920 63.993 63.100 -0.044 0.000 0.808 44 P CB 0.377 32.052 31.700 -0.041 0.000 0.779 45 D N -0.804 119.461 120.400 -0.225 0.000 2.309 45 D HA -0.105 4.539 4.640 0.007 0.000 0.212 45 D C 1.094 177.158 176.300 -0.393 0.000 0.968 45 D CA 0.984 54.762 54.000 -0.370 0.000 0.882 45 D CB -0.684 39.774 40.800 -0.570 0.000 0.918 45 D HN 0.335 nan 8.370 nan 0.000 0.503 46 F N 0.069 120.014 119.950 -0.009 0.000 2.653 46 F HA 0.203 4.734 4.527 0.007 0.000 0.304 46 F C 0.821 176.644 175.800 0.038 0.000 1.092 46 F CA -0.559 57.429 58.000 -0.020 0.000 1.279 46 F CB 0.427 39.391 39.000 -0.060 0.000 1.044 46 F HN -0.264 nan 8.300 nan 0.000 0.564 47 Q N 1.766 121.653 119.800 0.145 0.000 2.230 47 Q HA 0.339 4.684 4.340 0.007 0.000 0.248 47 Q C -0.193 175.876 176.000 0.116 0.000 0.915 47 Q CA 0.012 55.858 55.803 0.072 0.000 0.900 47 Q CB 1.510 30.249 28.738 0.003 0.000 1.229 47 Q HN 0.426 nan 8.270 nan 0.000 0.439 48 H N -1.422 117.581 119.070 -0.112 0.000 2.917 48 H HA 0.309 4.869 4.556 0.007 0.000 0.299 48 H C -1.107 174.131 175.328 -0.151 0.000 1.418 48 H CA -0.780 55.185 56.048 -0.138 0.000 1.138 48 H CB 0.922 30.566 29.762 -0.198 0.000 1.830 48 H HN 0.618 nan 8.280 nan 0.000 0.514 49 E N 0.941 121.111 120.200 -0.050 0.000 2.383 49 E HA -0.006 4.349 4.350 0.007 0.000 0.264 49 E C -0.304 176.176 176.600 -0.201 0.000 1.050 49 E CA -0.502 55.847 56.400 -0.086 0.000 0.896 49 E CB 0.641 30.367 29.700 0.043 0.000 0.982 49 E HN 0.461 nan 8.360 nan 0.000 0.424 50 D N 2.976 123.211 120.400 -0.275 0.000 2.658 50 D HA -0.182 4.462 4.640 0.007 0.000 0.230 50 D C 0.384 176.562 176.300 -0.203 0.000 1.118 50 D CA 0.820 54.598 54.000 -0.370 0.000 0.848 50 D CB 0.330 40.716 40.800 -0.690 0.000 1.160 50 D HN 0.528 nan 8.370 nan 0.000 0.497 51 Y N 2.823 123.071 120.300 -0.087 0.000 2.139 51 Y HA -0.270 4.284 4.550 0.006 0.000 0.282 51 Y C 2.312 178.201 175.900 -0.018 0.000 1.179 51 Y CA 1.303 59.398 58.100 -0.009 0.000 1.161 51 Y CB -0.095 38.348 38.460 -0.030 0.000 0.970 51 Y HN 0.500 nan 8.280 nan 0.000 0.511 52 N N -0.352 118.388 118.700 0.067 0.000 2.443 52 N HA -0.153 4.592 4.740 0.007 0.000 0.184 52 N C 1.022 176.654 175.510 0.204 0.000 1.037 52 N CA 1.197 54.257 53.050 0.016 0.000 0.896 52 N CB -0.467 37.996 38.487 -0.038 0.000 0.959 52 N HN 0.425 nan 8.380 nan 0.000 0.442 53 F N 0.472 120.421 119.950 -0.001 0.000 2.693 53 F HA 0.255 4.787 4.527 0.008 0.000 0.303 53 F C 0.652 176.446 175.800 -0.010 0.000 1.097 53 F CA -0.417 57.548 58.000 -0.058 0.000 1.330 53 F CB 0.398 39.328 39.000 -0.117 0.000 1.067 53 F HN -0.194 nan 8.300 nan 0.000 0.565 54 L N -0.263 121.084 121.223 0.206 0.000 2.313 54 L HA 0.427 4.772 4.340 0.007 0.000 0.268 54 L C 0.557 177.509 176.870 0.136 0.000 1.010 54 L CA -1.032 53.898 54.840 0.150 0.000 0.814 54 L CB 1.776 43.922 42.059 0.146 0.000 1.304 54 L HN -0.096 nan 8.230 nan 0.000 0.441 55 T N -2.469 112.153 114.554 0.113 0.000 2.816 55 T HA 0.181 4.535 4.350 0.007 0.000 0.282 55 T C 0.934 175.706 174.700 0.120 0.000 0.993 55 T CA -0.458 61.706 62.100 0.106 0.000 0.994 55 T CB 1.316 70.235 68.868 0.086 0.000 1.025 55 T HN 0.648 nan 8.240 nan 0.000 0.529 56 R N 0.707 121.274 120.500 0.111 0.000 2.096 56 R HA -0.122 4.223 4.340 0.007 0.000 0.240 56 R C 2.660 179.043 176.300 0.138 0.000 1.139 56 R CA 2.333 58.503 56.100 0.117 0.000 0.952 56 R CB -1.192 29.162 30.300 0.091 0.000 0.854 56 R HN 0.725 nan 8.270 nan 0.000 0.436 57 S N -0.383 115.390 115.700 0.121 0.000 2.368 57 S HA -0.187 4.287 4.470 0.007 0.000 0.225 57 S C 1.871 176.567 174.600 0.160 0.000 1.030 57 S CA 1.559 59.846 58.200 0.145 0.000 0.999 57 S CB -0.177 63.084 63.200 0.102 0.000 0.844 57 S HN 0.599 nan 8.310 nan 0.000 0.459 58 Q N -0.027 119.845 119.800 0.120 0.000 2.167 58 Q HA 0.025 4.369 4.340 0.007 0.000 0.202 58 Q C 2.554 178.620 176.000 0.110 0.000 0.970 58 Q CA 0.844 56.703 55.803 0.093 0.000 0.855 58 Q CB -0.092 28.694 28.738 0.080 0.000 0.911 58 Q HN 0.468 nan 8.270 nan 0.000 0.438 59 R N -0.198 120.404 120.500 0.170 0.000 2.066 59 R HA -0.152 4.192 4.340 0.007 0.000 0.232 59 R C 2.201 178.624 176.300 0.206 0.000 1.131 59 R CA 1.355 57.598 56.100 0.238 0.000 0.955 59 R CB -0.547 29.899 30.300 0.244 0.000 0.851 59 R HN 0.306 nan 8.270 nan 0.000 0.432 60 Y N 2.304 122.649 120.300 0.074 0.000 2.128 60 Y HA -0.290 4.264 4.550 0.007 0.000 0.284 60 Y C 2.327 178.248 175.900 0.035 0.000 1.154 60 Y CA 2.023 60.150 58.100 0.044 0.000 1.149 60 Y CB -0.495 37.981 38.460 0.027 0.000 0.976 60 Y HN 0.150 nan 8.280 nan 0.000 0.505 61 E N -0.497 119.622 120.200 -0.135 0.000 2.058 61 E HA -0.198 4.157 4.350 0.007 0.000 0.194 61 E C 2.062 178.543 176.600 -0.199 0.000 0.997 61 E CA 2.098 58.361 56.400 -0.229 0.000 0.801 61 E CB -0.297 29.363 29.700 -0.067 0.000 0.746 61 E HN 0.366 nan 8.360 nan 0.000 0.450 62 V N 1.042 120.882 119.914 -0.124 0.000 2.427 62 V HA -0.231 3.893 4.120 0.007 0.000 0.248 62 V C 2.412 178.424 176.094 -0.136 0.000 1.051 62 V CA 1.647 63.837 62.300 -0.183 0.000 1.048 62 V CB -0.703 30.936 31.823 -0.308 0.000 0.666 62 V HN 0.476 nan 8.190 nan 0.000 0.456 63 A N -0.013 122.788 122.820 -0.031 0.000 1.858 63 A HA -0.156 4.168 4.320 0.007 0.000 0.216 63 A C 2.407 179.993 177.584 0.002 0.000 1.190 63 A CA 2.063 54.149 52.037 0.083 0.000 0.617 63 A CB -0.777 18.272 19.000 0.082 0.000 0.827 63 A HN 0.305 nan 8.150 nan 0.000 0.443 64 V N 0.589 120.373 119.914 -0.217 0.000 2.282 64 V HA -0.332 3.792 4.120 0.007 0.000 0.249 64 V C 2.594 178.613 176.094 -0.126 0.000 1.057 64 V CA 2.590 64.744 62.300 -0.244 0.000 1.032 64 V CB -0.742 30.799 31.823 -0.469 0.000 0.645 64 V HN 0.747 nan 8.190 nan 0.000 0.447 65 K N 0.191 120.514 120.400 -0.128 0.000 2.032 65 K HA -0.252 4.072 4.320 0.007 0.000 0.209 65 K C 2.250 178.844 176.600 -0.010 0.000 1.048 65 K CA 1.912 58.149 56.287 -0.083 0.000 0.927 65 K CB -0.175 32.264 32.500 -0.101 0.000 0.712 65 K HN 0.367 nan 8.250 nan 0.000 0.441 66 K N 0.108 120.519 120.400 0.018 0.000 2.057 66 K HA -0.055 4.270 4.320 0.007 0.000 0.207 66 K C 2.244 178.955 176.600 0.185 0.000 1.049 66 K CA 1.681 58.038 56.287 0.115 0.000 0.931 66 K CB -0.022 32.444 32.500 -0.057 0.000 0.714 66 K HN 0.073 nan 8.250 nan 0.000 0.440 67 S N 0.660 116.481 115.700 0.202 0.000 2.356 67 S HA -0.159 4.315 4.470 0.007 0.000 0.223 67 S C 2.079 176.748 174.600 0.115 0.000 1.032 67 S CA 1.237 59.570 58.200 0.221 0.000 1.005 67 S CB -0.271 63.013 63.200 0.140 0.000 0.867 67 S HN 0.446 nan 8.310 nan 0.000 0.449 68 A N 1.344 124.188 122.820 0.040 0.000 1.865 68 A HA -0.146 4.178 4.320 0.007 0.000 0.217 68 A C 2.337 179.946 177.584 0.042 0.000 1.191 68 A CA 2.207 54.242 52.037 -0.004 0.000 0.623 68 A CB -1.459 17.513 19.000 -0.046 0.000 0.826 68 A HN 0.482 nan 8.150 nan 0.000 0.444 69 T N -0.278 114.326 114.554 0.083 0.000 2.833 69 T HA -0.165 4.190 4.350 0.007 0.000 0.269 69 T C 1.874 176.732 174.700 0.262 0.000 1.054 69 T CA 1.562 63.724 62.100 0.103 0.000 1.135 69 T CB -0.307 68.582 68.868 0.035 0.000 0.869 69 T HN 0.528 nan 8.240 nan 0.000 0.466 70 M N 0.959 120.785 119.600 0.378 0.000 2.080 70 M HA -0.139 4.345 4.480 0.007 0.000 0.260 70 M C 2.131 178.561 176.300 0.217 0.000 1.068 70 M CA 1.718 57.284 55.300 0.442 0.000 1.109 70 M CB -0.331 32.472 32.600 0.339 0.000 1.342 70 M HN 0.091 nan 8.290 nan 0.000 0.405 71 V N 0.834 120.815 119.914 0.112 0.000 2.295 71 V HA -0.306 3.819 4.120 0.007 0.000 0.246 71 V C 2.395 178.481 176.094 -0.013 0.000 1.049 71 V CA 2.329 64.645 62.300 0.026 0.000 1.024 71 V CB -0.998 30.825 31.823 -0.000 0.000 0.648 71 V HN 0.555 nan 8.190 nan 0.000 0.447 72 K N 0.025 120.421 120.400 -0.006 0.000 2.002 72 K HA -0.211 4.113 4.320 0.007 0.000 0.209 72 K C 2.331 178.871 176.600 -0.100 0.000 1.048 72 K CA 1.395 57.652 56.287 -0.050 0.000 0.930 72 K CB -0.119 32.352 32.500 -0.049 0.000 0.714 72 K HN 0.236 nan 8.250 nan 0.000 0.438 73 K N 0.453 120.821 120.400 -0.055 0.000 2.063 73 K HA -0.134 4.191 4.320 0.007 0.000 0.208 73 K C 2.178 178.615 176.600 -0.273 0.000 1.048 73 K CA 1.591 57.782 56.287 -0.160 0.000 0.928 73 K CB -0.225 32.432 32.500 0.263 0.000 0.713 73 K HN 0.352 nan 8.250 nan 0.000 0.442 74 M N -0.043 119.408 119.600 -0.249 0.000 2.077 74 M HA -0.147 4.337 4.480 0.007 0.000 0.261 74 M C 2.461 178.664 176.300 -0.162 0.000 1.070 74 M CA 1.430 56.521 55.300 -0.348 0.000 1.125 74 M CB -0.394 31.979 32.600 -0.378 0.000 1.339 74 M HN 0.095 nan 8.290 nan 0.000 0.409 75 R N 0.943 121.369 120.500 -0.123 0.000 2.103 75 R HA -0.192 4.153 4.340 0.007 0.000 0.242 75 R C 1.732 177.984 176.300 -0.080 0.000 1.142 75 R CA 1.991 58.045 56.100 -0.077 0.000 0.960 75 R CB -0.185 30.078 30.300 -0.061 0.000 0.858 75 R HN 0.469 nan 8.270 nan 0.000 0.439 76 E N -0.894 119.216 120.200 -0.149 0.000 2.204 76 E HA -0.189 4.165 4.350 0.007 0.000 0.194 76 E C 1.472 178.010 176.600 -0.104 0.000 0.989 76 E CA 0.970 57.267 56.400 -0.171 0.000 0.824 76 E CB -0.015 29.512 29.700 -0.289 0.000 0.756 76 E HN 0.469 nan 8.360 nan 0.000 0.477 77 Y N -0.371 119.909 120.300 -0.034 0.000 2.523 77 Y HA 0.163 4.717 4.550 0.007 0.000 0.279 77 Y C 1.841 177.728 175.900 -0.022 0.000 1.139 77 Y CA 0.599 58.689 58.100 -0.016 0.000 1.296 77 Y CB 0.513 38.963 38.460 -0.017 0.000 1.045 77 Y HN 0.131 nan 8.280 nan 0.000 0.538 78 G N 0.030 108.888 108.800 0.097 0.000 2.175 78 G HA2 -0.272 3.692 3.960 0.007 0.000 0.244 78 G HA3 -0.272 3.692 3.960 0.007 0.000 0.244 78 G C -0.095 174.823 174.900 0.029 0.000 0.982 78 G CA -0.148 44.983 45.100 0.052 0.000 0.641 78 G HN 0.120 nan 8.290 nan 0.000 0.527 79 I N 2.714 123.290 120.570 0.010 0.000 2.483 79 I HA 0.367 4.541 4.170 0.007 0.000 0.291 79 I C 1.479 177.573 176.117 -0.039 0.000 1.112 79 I CA 1.234 62.519 61.300 -0.025 0.000 1.350 79 I CB 1.201 39.140 38.000 -0.102 0.000 1.419 79 I HN 0.337 nan 8.210 nan 0.000 0.523 80 S N 1.382 117.071 115.700 -0.019 0.000 2.653 80 S HA 0.157 4.631 4.470 0.007 0.000 0.259 80 S C 0.781 175.366 174.600 -0.024 0.000 1.076 80 S CA 0.112 58.302 58.200 -0.017 0.000 1.051 80 S CB -0.685 62.513 63.200 -0.004 0.000 0.994 80 S HN 0.562 nan 8.310 nan 0.000 0.552 81 D N 4.616 124.998 120.400 -0.030 0.000 2.402 81 D HA 0.321 4.966 4.640 0.007 0.000 0.268 81 D C -0.987 175.266 176.300 -0.079 0.000 1.294 81 D CA -1.066 52.903 54.000 -0.051 0.000 0.945 81 D CB -0.579 40.186 40.800 -0.058 0.000 1.112 81 D HN 0.299 nan 8.370 nan 0.000 0.517 82 P HA -0.239 nan 4.420 nan 0.000 0.220 82 P C 1.276 178.498 177.300 -0.131 0.000 1.142 82 P CA 2.059 65.112 63.100 -0.079 0.000 0.801 82 P CB 0.219 31.881 31.700 -0.063 0.000 0.764 83 E N 1.074 121.151 120.200 -0.204 0.000 2.060 83 E HA -0.132 4.223 4.350 0.007 0.000 0.189 83 E C 1.904 178.143 176.600 -0.603 0.000 0.974 83 E CA 0.866 57.032 56.400 -0.390 0.000 0.808 83 E CB -1.252 28.193 29.700 -0.424 0.000 0.768 83 E HN 0.430 nan 8.360 nan 0.000 0.453 84 E N -0.199 119.750 120.200 -0.419 0.000 2.268 84 E HA -0.008 4.346 4.350 0.007 0.000 0.195 84 E C 2.104 178.708 176.600 0.008 0.000 0.995 84 E CA 0.732 57.005 56.400 -0.211 0.000 0.836 84 E CB -0.153 29.534 29.700 -0.022 0.000 0.763 84 E HN 0.563 nan 8.360 nan 0.000 0.491 85 I N 0.715 121.262 120.570 -0.038 0.000 2.353 85 I HA -0.264 3.910 4.170 0.007 0.000 0.248 85 I C 3.018 179.206 176.117 0.118 0.000 1.119 85 I CA 1.002 62.334 61.300 0.053 0.000 1.417 85 I CB -0.339 37.662 38.000 0.002 0.000 1.078 85 I HN 0.214 nan 8.210 nan 0.000 0.421 86 M N -0.259 119.355 119.600 0.023 0.000 2.099 86 M HA -0.202 4.282 4.480 0.007 0.000 0.262 86 M C 2.220 178.681 176.300 0.267 0.000 1.067 86 M CA 1.842 57.205 55.300 0.105 0.000 1.124 86 M CB -1.830 30.796 32.600 0.044 0.000 1.353 86 M HN 0.300 nan 8.290 nan 0.000 0.410 87 W N -0.502 120.891 121.300 0.154 0.000 2.333 87 W HA -0.075 4.589 4.660 0.007 0.000 0.316 87 W C 2.177 178.772 176.519 0.126 0.000 1.215 87 W CA 1.236 58.659 57.345 0.130 0.000 1.278 87 W CB -1.849 27.681 29.460 0.116 0.000 1.154 87 W HN 0.551 nan 8.180 nan 0.000 0.486 88 F N 1.857 121.969 119.950 0.270 0.000 2.043 88 F HA -0.286 4.246 4.527 0.008 0.000 0.297 88 F C 2.638 178.477 175.800 0.065 0.000 1.121 88 F CA 2.767 60.846 58.000 0.133 0.000 1.199 88 F CB -0.542 38.528 39.000 0.117 0.000 0.968 88 F HN -0.278 nan 8.300 nan 0.000 0.478 89 K N 0.627 121.238 120.400 0.351 0.000 2.152 89 K HA -0.215 4.110 4.320 0.007 0.000 0.206 89 K C 1.627 178.339 176.600 0.187 0.000 1.048 89 K CA 1.569 58.013 56.287 0.262 0.000 0.933 89 K CB -0.604 32.050 32.500 0.256 0.000 0.721 89 K HN 0.319 nan 8.250 nan 0.000 0.447 90 N N 0.448 119.256 118.700 0.181 0.000 2.216 90 N HA -0.055 4.690 4.740 0.007 0.000 0.183 90 N C 1.797 177.353 175.510 0.076 0.000 1.017 90 N CA 1.211 54.363 53.050 0.170 0.000 0.861 90 N CB -0.204 38.421 38.487 0.231 0.000 0.986 90 N HN 0.148 nan 8.380 nan 0.000 0.428 91 S N 0.444 116.127 115.700 -0.029 0.000 2.355 91 S HA -0.041 4.433 4.470 0.007 0.000 0.222 91 S C 2.292 176.746 174.600 -0.242 0.000 1.031 91 S CA 0.699 58.819 58.200 -0.134 0.000 0.993 91 S CB -0.417 62.642 63.200 -0.234 0.000 0.859 91 S HN 0.043 nan 8.310 nan 0.000 0.453 92 V N 2.062 121.704 119.914 -0.453 0.000 2.252 92 V HA -0.213 3.911 4.120 0.007 0.000 0.249 92 V C 1.881 177.706 176.094 -0.448 0.000 1.056 92 V CA 1.745 63.637 62.300 -0.679 0.000 1.022 92 V CB -0.693 30.570 31.823 -0.932 0.000 0.641 92 V HN 0.597 nan 8.190 nan 0.000 0.445 93 H N -0.140 118.898 119.070 -0.053 0.000 2.533 93 H HA 0.236 4.796 4.556 0.007 0.000 0.271 93 H C 0.695 176.111 175.328 0.146 0.000 1.000 93 H CA -0.019 56.074 56.048 0.074 0.000 1.149 93 H CB -0.084 29.716 29.762 0.064 0.000 1.375 93 H HN 0.437 nan 8.280 nan 0.000 0.582 94 R N 0.037 120.631 120.500 0.157 0.000 3.322 94 R HA -0.239 4.105 4.340 0.007 0.000 0.253 94 R C 1.200 177.679 176.300 0.299 0.000 0.987 94 R CA 0.391 56.599 56.100 0.179 0.000 0.666 94 R CB -2.163 28.235 30.300 0.164 0.000 1.072 94 R HN 0.671 nan 8.270 nan 0.000 0.447 95 G N -1.306 107.633 108.800 0.233 0.000 2.245 95 G HA2 -0.387 3.577 3.960 0.007 0.000 0.264 95 G HA3 -0.387 3.577 3.960 0.007 0.000 0.264 95 G C 0.142 175.132 174.900 0.149 0.000 0.985 95 G CA 0.893 46.099 45.100 0.177 0.000 0.625 95 G HN 0.632 nan 8.290 nan 0.000 0.536 96 H N 2.209 121.276 119.070 -0.005 0.000 2.607 96 H HA 0.490 5.050 4.556 0.007 0.000 0.367 96 H C -1.644 173.572 175.328 -0.187 0.000 1.181 96 H CA -0.823 55.135 56.048 -0.151 0.000 1.402 96 H CB 0.564 30.123 29.762 -0.339 0.000 1.474 96 H HN 0.242 nan 8.280 nan 0.000 0.596 97 P HA 0.116 nan 4.420 nan 0.000 0.274 97 P C -0.874 176.232 177.300 -0.324 0.000 1.231 97 P CA -0.513 62.371 63.100 -0.358 0.000 0.790 97 P CB 1.176 32.382 31.700 -0.824 0.000 0.951 98 E N 1.717 121.708 120.200 -0.347 0.000 2.317 98 E HA 0.390 4.744 4.350 0.007 0.000 0.270 98 E C -2.346 174.158 176.600 -0.160 0.000 0.885 98 E CA -2.309 53.870 56.400 -0.368 0.000 0.760 98 E CB 0.873 30.007 29.700 -0.944 0.000 1.227 98 E HN 0.121 nan 8.360 nan 0.000 0.434 99 P HA -0.146 nan 4.420 nan 0.000 0.224 99 P C 0.413 177.717 177.300 0.006 0.000 1.142 99 P CA 0.668 63.791 63.100 0.038 0.000 0.778 99 P CB 0.293 32.074 31.700 0.136 0.000 0.764 100 L N -0.488 120.712 121.223 -0.037 0.000 2.667 100 L HA 0.152 4.497 4.340 0.007 0.000 0.232 100 L C 1.755 178.644 176.870 0.032 0.000 1.138 100 L CA 0.645 55.471 54.840 -0.025 0.000 0.921 100 L CB -1.242 40.766 42.059 -0.085 0.000 1.180 100 L HN -0.168 nan 8.230 nan 0.000 0.487 101 D N -0.209 120.187 120.400 -0.007 0.000 2.106 101 D HA -0.226 4.419 4.640 0.007 0.000 0.191 101 D C 2.120 178.430 176.300 0.016 0.000 0.997 101 D CA 1.660 55.651 54.000 -0.015 0.000 0.834 101 D CB 0.166 40.941 40.800 -0.041 0.000 0.956 101 D HN 0.300 nan 8.370 nan 0.000 0.448 102 L N -0.423 120.827 121.223 0.045 0.000 2.156 102 L HA -0.128 4.216 4.340 0.007 0.000 0.208 102 L C 2.575 179.513 176.870 0.113 0.000 1.095 102 L CA 0.908 55.788 54.840 0.067 0.000 0.770 102 L CB -0.669 41.445 42.059 0.093 0.000 0.914 102 L HN 0.324 nan 8.230 nan 0.000 0.439 103 H N 1.155 120.237 119.070 0.020 0.000 2.319 103 H HA -0.156 4.404 4.556 0.007 0.000 0.299 103 H C 2.073 177.443 175.328 0.069 0.000 1.092 103 H CA 1.771 57.838 56.048 0.033 0.000 1.302 103 H CB 0.126 29.860 29.762 -0.047 0.000 1.373 103 H HN 0.301 nan 8.280 nan 0.000 0.497 104 L N -0.785 120.560 121.223 0.203 0.000 2.375 104 L HA 0.093 4.438 4.340 0.007 0.000 0.215 104 L C 2.735 179.610 176.870 0.009 0.000 1.108 104 L CA 0.730 55.635 54.840 0.109 0.000 0.830 104 L CB -0.079 42.051 42.059 0.118 0.000 0.959 104 L HN 0.285 nan 8.230 nan 0.000 0.457 105 G N -1.403 107.390 108.800 -0.011 0.000 2.719 105 G HA2 0.008 3.972 3.960 0.007 0.000 0.211 105 G HA3 0.008 3.972 3.960 0.007 0.000 0.211 105 G C 1.440 176.289 174.900 -0.085 0.000 1.140 105 G CA 0.039 45.096 45.100 -0.071 0.000 0.790 105 G HN 0.008 nan 8.290 nan 0.000 0.529 106 M N -1.299 118.274 119.600 -0.045 0.000 2.627 106 M HA 0.407 4.891 4.480 0.007 0.000 0.236 106 M C 1.793 178.058 176.300 -0.058 0.000 1.483 106 M CA -0.262 54.982 55.300 -0.094 0.000 1.139 106 M CB -0.695 31.864 32.600 -0.068 0.000 1.399 106 M HN 0.159 nan 8.290 nan 0.000 0.549 107 F N 2.162 122.032 119.950 -0.133 0.000 2.014 107 F HA -0.127 4.404 4.527 0.007 0.000 0.295 107 F C 2.109 177.820 175.800 -0.149 0.000 1.145 107 F CA 1.901 59.812 58.000 -0.150 0.000 1.178 107 F CB -0.549 38.312 39.000 -0.232 0.000 0.972 107 F HN -0.028 nan 8.300 nan 0.000 0.476 108 L N 0.005 121.159 121.223 -0.115 0.000 1.989 108 L HA -0.180 4.164 4.340 0.007 0.000 0.211 108 L C -0.366 176.536 176.870 0.052 0.000 1.071 108 L CA 1.574 56.353 54.840 -0.102 0.000 0.749 108 L CB -2.270 39.693 42.059 -0.161 0.000 0.890 108 L HN 0.125 nan 8.230 nan 0.000 0.431 109 P HA -0.149 nan 4.420 nan 0.000 0.216 109 P C 1.587 178.830 177.300 -0.095 0.000 1.150 109 P CA 1.512 64.589 63.100 -0.037 0.000 0.843 109 P CB -0.051 31.603 31.700 -0.076 0.000 0.787 110 T N -0.661 113.799 114.554 -0.157 0.000 2.770 110 T HA -0.051 4.303 4.350 0.007 0.000 0.263 110 T C 1.740 176.328 174.700 -0.188 0.000 1.039 110 T CA 0.966 62.945 62.100 -0.201 0.000 1.142 110 T CB -0.886 67.818 68.868 -0.272 0.000 0.868 110 T HN 0.029 nan 8.240 nan 0.000 0.435 111 L N 1.143 122.245 121.223 -0.200 0.000 1.989 111 L HA -0.069 4.275 4.340 0.007 0.000 0.211 111 L C 2.585 179.367 176.870 -0.146 0.000 1.071 111 L CA 0.993 55.746 54.840 -0.145 0.000 0.749 111 L CB -0.699 41.324 42.059 -0.061 0.000 0.890 111 L HN 0.251 nan 8.230 nan 0.000 0.431 112 L N 0.429 121.576 121.223 -0.127 0.000 2.189 112 L HA -0.237 4.107 4.340 0.007 0.000 0.214 112 L C 1.892 178.622 176.870 -0.234 0.000 1.097 112 L CA 2.557 57.197 54.840 -0.334 0.000 0.764 112 L CB -1.068 40.873 42.059 -0.198 0.000 0.900 112 L HN 0.577 nan 8.230 nan 0.000 0.436 113 H N -2.071 116.897 119.070 -0.170 0.000 2.475 113 H HA 0.664 5.225 4.556 0.007 0.000 0.276 113 H C 1.234 176.455 175.328 -0.179 0.000 1.126 113 H CA 0.944 56.903 56.048 -0.150 0.000 1.023 113 H CB 0.125 29.823 29.762 -0.107 0.000 1.669 113 H HN 0.503 nan 8.280 nan 0.000 0.573 114 Q N -1.309 118.365 119.800 -0.210 0.000 1.457 114 Q HA 0.663 5.007 4.340 0.007 0.000 0.152 114 Q C 1.055 176.926 176.000 -0.215 0.000 0.657 114 Q CA 0.723 56.364 55.803 -0.270 0.000 0.669 114 Q CB -0.631 27.931 28.738 -0.293 0.000 1.155 114 Q HN 1.491 nan 8.270 nan 0.000 0.353 115 A N 1.348 124.071 122.820 -0.163 0.000 2.313 115 A HA 0.698 5.022 4.320 0.007 0.000 0.261 115 A C 0.937 178.458 177.584 -0.105 0.000 1.090 115 A CA 0.533 52.509 52.037 -0.100 0.000 0.807 115 A CB 0.256 19.226 19.000 -0.050 0.000 1.055 115 A HN 1.067 nan 8.150 nan 0.000 0.492 116 T N -2.218 112.296 114.554 -0.066 0.000 2.884 116 T HA 0.573 4.927 4.350 0.007 0.000 0.277 116 T C 1.335 175.993 174.700 -0.070 0.000 0.976 116 T CA -0.003 62.055 62.100 -0.071 0.000 0.956 116 T CB 0.967 69.805 68.868 -0.050 0.000 1.113 116 T HN 1.234 nan 8.240 nan 0.000 0.554 117 A N 0.228 123.008 122.820 -0.067 0.000 1.908 117 A HA 0.066 4.390 4.320 0.007 0.000 0.218 117 A C 2.589 180.136 177.584 -0.061 0.000 1.181 117 A CA 2.291 54.290 52.037 -0.064 0.000 0.627 117 A CB -1.855 17.112 19.000 -0.055 0.000 0.818 117 A HN 1.138 nan 8.150 nan 0.000 0.445 118 E N -0.209 119.954 120.200 -0.061 0.000 2.047 118 E HA -0.239 4.115 4.350 0.007 0.000 0.191 118 E C 1.977 178.499 176.600 -0.131 0.000 0.987 118 E CA 1.513 57.865 56.400 -0.081 0.000 0.799 118 E CB -0.824 28.837 29.700 -0.065 0.000 0.752 118 E HN 0.872 nan 8.360 nan 0.000 0.449 119 Q N -0.356 119.385 119.800 -0.098 0.000 2.046 119 Q HA -0.117 4.227 4.340 0.007 0.000 0.200 119 Q C 2.438 178.420 176.000 -0.030 0.000 0.975 119 Q CA 1.415 57.159 55.803 -0.098 0.000 0.836 119 Q CB -0.049 28.744 28.738 0.091 0.000 0.896 119 Q HN 0.587 nan 8.270 nan 0.000 0.428 120 Q N -0.346 119.452 119.800 -0.003 0.000 2.541 120 Q HA -0.112 4.233 4.340 0.007 0.000 0.215 120 Q C 1.809 177.846 176.000 0.061 0.000 0.977 120 Q CA 1.082 56.912 55.803 0.045 0.000 0.934 120 Q CB 0.166 28.852 28.738 -0.087 0.000 0.988 120 Q HN 0.516 nan 8.270 nan 0.000 0.521 121 E N 1.261 121.449 120.200 -0.021 0.000 2.201 121 E HA -0.068 4.286 4.350 0.007 0.000 0.193 121 E C 1.518 178.089 176.600 -0.050 0.000 0.957 121 E CA 0.667 57.053 56.400 -0.024 0.000 0.858 121 E CB -0.045 29.623 29.700 -0.053 0.000 0.816 121 E HN 0.508 nan 8.360 nan 0.000 0.475 122 R N -1.942 118.451 120.500 -0.180 0.000 2.397 122 R HA 0.468 4.813 4.340 0.007 0.000 0.241 122 R C 1.225 177.429 176.300 -0.160 0.000 0.914 122 R CA 0.202 56.153 56.100 -0.249 0.000 1.071 122 R CB -0.047 29.990 30.300 -0.439 0.000 1.116 122 R HN 0.403 nan 8.270 nan 0.000 0.524 123 F N -1.402 118.588 119.950 0.067 0.000 2.495 123 F HA 0.228 4.760 4.527 0.007 0.000 0.272 123 F C 1.570 177.413 175.800 0.072 0.000 0.919 123 F CA -0.733 57.303 58.000 0.060 0.000 1.178 123 F CB 0.007 39.032 39.000 0.042 0.000 1.030 123 F HN -0.130 nan 8.300 nan 0.000 0.777 124 F N 1.655 121.683 119.950 0.129 0.000 2.128 124 F HA -0.188 4.343 4.527 0.007 0.000 0.295 124 F C 2.698 178.529 175.800 0.053 0.000 1.100 124 F CA 2.110 60.131 58.000 0.036 0.000 1.260 124 F CB -0.563 38.420 39.000 -0.027 0.000 1.009 124 F HN -0.056 nan 8.300 nan 0.000 0.476 125 M N 0.375 120.128 119.600 0.256 0.000 2.065 125 M HA -0.120 4.364 4.480 0.007 0.000 0.259 125 M C -0.175 176.149 176.300 0.040 0.000 1.069 125 M CA 2.659 58.046 55.300 0.145 0.000 1.110 125 M CB -2.935 29.740 32.600 0.124 0.000 1.328 125 M HN 0.089 nan 8.290 nan 0.000 0.405 126 P HA -0.033 nan 4.420 nan 0.000 0.216 126 P C 0.963 178.277 177.300 0.023 0.000 1.150 126 P CA 1.890 65.015 63.100 0.041 0.000 0.843 126 P CB -0.318 31.419 31.700 0.062 0.000 0.787 127 A N -2.384 120.442 122.820 0.010 0.000 2.478 127 A HA 0.198 4.522 4.320 0.007 0.000 0.239 127 A C 1.695 179.256 177.584 -0.038 0.000 1.480 127 A CA 0.575 52.636 52.037 0.040 0.000 1.308 127 A CB -2.175 16.838 19.000 0.020 0.000 0.899 127 A HN 0.365 nan 8.150 nan 0.000 0.600 128 W N -1.349 119.932 121.300 -0.031 0.000 3.203 128 W HA 0.230 4.894 4.660 0.007 0.000 0.255 128 W C 1.555 178.064 176.519 -0.017 0.000 0.959 128 W CA 0.571 57.895 57.345 -0.035 0.000 2.066 128 W CB -0.427 29.022 29.460 -0.018 0.000 1.143 128 W HN 0.682 nan 8.180 nan 0.000 0.595 129 N N 0.655 119.348 118.700 -0.013 0.000 2.410 129 N HA 0.362 5.106 4.740 0.007 0.000 0.231 129 N C 0.836 176.331 175.510 -0.025 0.000 1.172 129 N CA 0.538 53.576 53.050 -0.019 0.000 0.849 129 N CB -0.558 37.920 38.487 -0.015 0.000 1.116 129 N HN 0.752 nan 8.380 nan 0.000 0.485 130 L N -1.261 119.948 121.223 -0.024 0.000 4.137 130 L HA -0.289 4.056 4.340 0.007 0.000 0.421 130 L C 1.689 178.546 176.870 -0.022 0.000 1.162 130 L CA 1.294 56.105 54.840 -0.048 0.000 0.978 130 L CB -2.211 39.785 42.059 -0.106 0.000 1.957 130 L HN 0.761 nan 8.230 nan 0.000 0.978 131 E N -0.344 119.857 120.200 0.002 0.000 2.130 131 E HA -0.137 4.218 4.350 0.007 0.000 0.196 131 E C 0.832 177.451 176.600 0.032 0.000 0.998 131 E CA 1.327 57.736 56.400 0.016 0.000 0.806 131 E CB 0.172 29.886 29.700 0.024 0.000 0.738 131 E HN 0.623 nan 8.360 nan 0.000 0.459 132 I N 0.490 121.079 120.570 0.032 0.000 2.569 132 I HA 0.183 4.358 4.170 0.007 0.000 0.296 132 I C -0.763 175.375 176.117 0.034 0.000 1.028 132 I CA -0.760 60.545 61.300 0.008 0.000 1.082 132 I CB 2.181 40.127 38.000 -0.089 0.000 1.264 132 I HN -0.050 nan 8.210 nan 0.000 0.429 133 T N 1.594 116.149 114.554 0.002 0.000 2.815 133 T HA 0.739 5.094 4.350 0.007 0.000 0.289 133 T C -0.266 174.343 174.700 -0.152 0.000 1.000 133 T CA -0.728 61.370 62.100 -0.003 0.000 0.958 133 T CB 1.618 70.460 68.868 -0.042 0.000 0.944 133 T HN 0.758 nan 8.240 nan 0.000 0.442 134 G N 0.567 109.149 108.800 -0.365 0.000 2.600 134 G HA2 0.785 4.749 3.960 0.007 0.000 0.303 134 G HA3 0.785 4.749 3.960 0.007 0.000 0.303 134 G C -1.098 173.524 174.900 -0.463 0.000 1.253 134 G CA -0.852 43.634 45.100 -1.023 0.000 0.974 134 G HN 0.896 nan 8.290 nan 0.000 0.483 135 T N -1.970 112.432 114.554 -0.253 0.000 2.787 135 T HA 0.549 4.903 4.350 0.007 0.000 0.297 135 T C -2.153 172.680 174.700 0.222 0.000 1.221 135 T CA -0.473 61.649 62.100 0.038 0.000 1.006 135 T CB 1.584 70.456 68.868 0.007 0.000 1.328 135 T HN 0.535 nan 8.240 nan 0.000 0.509 136 Y N 1.701 122.047 120.300 0.077 0.000 2.328 136 Y HA 0.709 5.263 4.550 0.007 0.000 0.336 136 Y C -0.434 175.500 175.900 0.057 0.000 0.960 136 Y CA -1.141 57.008 58.100 0.082 0.000 1.134 136 Y CB 1.148 39.644 38.460 0.059 0.000 1.166 136 Y HN 0.770 nan 8.280 nan 0.000 0.464 137 A N 6.679 129.290 122.820 -0.348 0.000 2.322 137 A HA 0.356 4.680 4.320 0.007 0.000 0.327 137 A C 0.313 177.644 177.584 -0.421 0.000 1.394 137 A CA -0.442 51.430 52.037 -0.276 0.000 0.921 137 A CB 0.660 19.587 19.000 -0.121 0.000 1.153 137 A HN 0.987 nan 8.150 nan 0.000 0.523 138 Q N 1.969 121.550 119.800 -0.366 0.000 2.525 138 Q HA 0.078 4.422 4.340 0.007 0.000 0.203 138 Q C 0.243 176.224 176.000 -0.032 0.000 0.947 138 Q CA 0.604 56.257 55.803 -0.251 0.000 0.881 138 Q CB 0.379 29.000 28.738 -0.195 0.000 1.049 138 Q HN 0.622 nan 8.270 nan 0.000 0.600 139 T N 2.256 116.842 114.554 0.054 0.000 2.946 139 T HA 0.038 4.392 4.350 0.007 0.000 0.311 139 T C -0.550 174.276 174.700 0.211 0.000 1.063 139 T CA 0.594 62.791 62.100 0.161 0.000 1.139 139 T CB 0.568 69.584 68.868 0.246 0.000 0.994 139 T HN 0.227 nan 8.240 nan 0.000 0.547 140 E N 1.576 121.914 120.200 0.230 0.000 2.299 140 E HA 0.281 4.635 4.350 0.007 0.000 0.265 140 E C 1.052 177.783 176.600 0.218 0.000 0.911 140 E CA -0.806 55.734 56.400 0.233 0.000 0.789 140 E CB 1.748 31.560 29.700 0.187 0.000 1.246 140 E HN 0.583 nan 8.360 nan 0.000 0.427 141 M N 1.224 120.906 119.600 0.137 0.000 2.143 141 M HA -0.150 4.334 4.480 0.007 0.000 0.258 141 M C 1.388 177.614 176.300 -0.123 0.000 1.071 141 M CA 2.479 57.686 55.300 -0.156 0.000 1.088 141 M CB -0.210 32.124 32.600 -0.444 0.000 1.360 141 M HN 0.713 nan 8.290 nan 0.000 0.404 142 G N -1.860 106.911 108.800 -0.048 0.000 2.683 142 G HA2 0.009 3.973 3.960 0.007 0.000 0.213 142 G HA3 0.009 3.973 3.960 0.007 0.000 0.213 142 G C -0.586 174.067 174.900 -0.411 0.000 1.142 142 G CA 0.062 45.062 45.100 -0.167 0.000 0.793 142 G HN 0.565 nan 8.290 nan 0.000 0.534 143 H N -2.629 116.476 119.070 0.059 0.000 2.947 143 H HA 0.529 5.089 4.556 0.007 0.000 0.354 143 H C 0.653 176.037 175.328 0.094 0.000 1.085 143 H CA -0.014 56.080 56.048 0.076 0.000 1.253 143 H CB 2.071 31.874 29.762 0.068 0.000 1.757 143 H HN 0.030 nan 8.280 nan 0.000 0.523 144 G N 0.720 109.626 108.800 0.177 0.000 2.754 144 G HA2 -0.058 3.906 3.960 0.007 0.000 0.205 144 G HA3 -0.058 3.906 3.960 0.007 0.000 0.205 144 G C 1.035 176.005 174.900 0.116 0.000 1.213 144 G CA 0.345 45.527 45.100 0.137 0.000 0.616 144 G HN 0.539 nan 8.290 nan 0.000 0.900 145 T N 0.210 114.835 114.554 0.118 0.000 2.698 145 T HA 0.013 4.367 4.350 0.007 0.000 0.260 145 T C 0.938 175.739 174.700 0.168 0.000 1.044 145 T CA 0.520 62.690 62.100 0.117 0.000 1.149 145 T CB -0.349 68.581 68.868 0.102 0.000 0.864 145 T HN 0.250 nan 8.240 nan 0.000 0.419 146 H N 1.785 120.919 119.070 0.107 0.000 3.014 146 H HA 0.189 4.750 4.556 0.007 0.000 0.266 146 H C 0.604 175.986 175.328 0.089 0.000 1.455 146 H CA -0.581 55.529 56.048 0.103 0.000 1.402 146 H CB 0.053 29.898 29.762 0.138 0.000 1.626 146 H HN 0.120 nan 8.280 nan 0.000 0.520 147 L N 4.417 125.563 121.223 -0.128 0.000 2.083 147 L HA -0.217 4.127 4.340 0.007 0.000 0.209 147 L C 2.671 179.371 176.870 -0.284 0.000 1.083 147 L CA 1.342 56.094 54.840 -0.147 0.000 0.752 147 L CB -0.341 41.669 42.059 -0.081 0.000 0.899 147 L HN 0.578 nan 8.230 nan 0.000 0.433 148 R N 0.063 120.282 120.500 -0.468 0.000 2.369 148 R HA 0.008 4.352 4.340 0.007 0.000 0.200 148 R C 1.538 177.615 176.300 -0.372 0.000 1.046 148 R CA 0.911 56.785 56.100 -0.376 0.000 1.057 148 R CB -0.741 29.367 30.300 -0.319 0.000 0.888 148 R HN 0.325 nan 8.270 nan 0.000 0.474 149 G N 0.988 109.505 108.800 -0.473 0.000 3.020 149 G HA2 0.155 4.119 3.960 0.007 0.000 0.217 149 G HA3 0.155 4.119 3.960 0.007 0.000 0.217 149 G C 0.545 174.937 174.900 -0.845 0.000 1.144 149 G CA -0.534 44.234 45.100 -0.553 0.000 0.760 149 G HN 0.085 nan 8.290 nan 0.000 0.548 150 L N 0.544 121.484 121.223 -0.472 0.000 2.529 150 L HA 0.068 4.412 4.340 0.007 0.000 0.287 150 L C 1.237 178.013 176.870 -0.157 0.000 1.241 150 L CA 0.400 55.096 54.840 -0.241 0.000 0.857 150 L CB 0.613 42.616 42.059 -0.094 0.000 1.113 150 L HN 0.236 nan 8.230 nan 0.000 0.504 151 E N -0.249 119.920 120.200 -0.052 0.000 2.465 151 E HA 0.058 4.412 4.350 0.007 0.000 0.209 151 E C -0.057 176.549 176.600 0.009 0.000 0.951 151 E CA -0.093 56.299 56.400 -0.013 0.000 0.997 151 E CB 0.543 30.259 29.700 0.027 0.000 1.025 151 E HN 0.637 nan 8.360 nan 0.000 0.500 152 T N 2.577 117.143 114.554 0.020 0.000 2.867 152 T HA 0.062 4.416 4.350 0.007 0.000 0.297 152 T C 0.272 174.983 174.700 0.019 0.000 0.989 152 T CA 0.325 62.440 62.100 0.024 0.000 1.159 152 T CB 0.576 69.463 68.868 0.032 0.000 0.928 152 T HN 0.148 nan 8.240 nan 0.000 0.538 153 T N -0.255 114.304 114.554 0.008 0.000 2.918 153 T HA 0.725 5.079 4.350 0.007 0.000 0.286 153 T C -0.407 174.266 174.700 -0.045 0.000 1.026 153 T CA -1.156 60.946 62.100 0.004 0.000 1.031 153 T CB 1.846 70.723 68.868 0.014 0.000 1.046 153 T HN 0.574 nan 8.240 nan 0.000 0.479 154 A N 2.214 124.994 122.820 -0.067 0.000 2.763 154 A HA 0.587 4.911 4.320 0.007 0.000 0.325 154 A C 0.180 177.814 177.584 0.084 0.000 1.209 154 A CA -0.788 51.131 52.037 -0.196 0.000 0.764 154 A CB 0.133 18.642 19.000 -0.818 0.000 1.120 154 A HN 0.811 nan 8.150 nan 0.000 0.463 155 T N 2.507 117.130 114.554 0.115 0.000 2.723 155 T HA 0.269 4.623 4.350 0.007 0.000 0.297 155 T C -0.228 174.593 174.700 0.201 0.000 0.925 155 T CA 0.286 62.480 62.100 0.158 0.000 1.030 155 T CB -0.182 68.726 68.868 0.066 0.000 0.905 155 T HN 0.449 nan 8.240 nan 0.000 0.502 156 Y N 3.305 123.683 120.300 0.130 0.000 2.511 156 Y HA 0.198 4.752 4.550 0.007 0.000 0.332 156 Y C 0.335 176.156 175.900 -0.132 0.000 1.177 156 Y CA -0.952 57.053 58.100 -0.157 0.000 1.422 156 Y CB 0.508 38.791 38.460 -0.294 0.000 1.271 156 Y HN 0.561 nan 8.280 nan 0.000 0.550 157 D N 7.966 127.720 120.400 -1.077 0.000 2.472 157 D HA 0.345 4.990 4.640 0.007 0.000 0.234 157 D C -2.180 173.497 176.300 -1.038 0.000 1.088 157 D CA -2.343 51.201 54.000 -0.760 0.000 0.882 157 D CB 1.485 42.029 40.800 -0.427 0.000 1.037 157 D HN 0.283 nan 8.370 nan 0.000 0.520 158 P HA -0.210 nan 4.420 nan 0.000 0.215 158 P C 1.014 178.191 177.300 -0.205 0.000 1.157 158 P CA 1.424 64.333 63.100 -0.319 0.000 0.874 158 P CB 0.290 31.956 31.700 -0.056 0.000 0.790 159 K N -0.991 119.299 120.400 -0.184 0.000 1.987 159 K HA -0.098 4.226 4.320 0.007 0.000 0.216 159 K C 1.777 178.304 176.600 -0.121 0.000 1.051 159 K CA 2.081 58.297 56.287 -0.120 0.000 0.942 159 K CB -1.080 31.358 32.500 -0.102 0.000 0.722 159 K HN 0.162 nan 8.250 nan 0.000 0.444 160 T N 1.048 115.504 114.554 -0.164 0.000 3.129 160 T HA 0.009 4.363 4.350 0.007 0.000 0.251 160 T C -0.312 174.307 174.700 -0.134 0.000 1.117 160 T CA 0.007 62.028 62.100 -0.131 0.000 1.034 160 T CB 0.074 68.867 68.868 -0.125 0.000 0.968 160 T HN 0.253 nan 8.240 nan 0.000 0.526 161 Q N 1.522 121.202 119.800 -0.202 0.000 2.453 161 Q HA -0.187 4.157 4.340 0.007 0.000 0.330 161 Q C -0.329 175.631 176.000 -0.067 0.000 1.417 161 Q CA 0.602 56.346 55.803 -0.098 0.000 0.902 161 Q CB -1.616 27.142 28.738 0.032 0.000 1.154 161 Q HN 0.860 nan 8.270 nan 0.000 0.395 162 E N -0.832 119.213 120.200 -0.258 0.000 2.375 162 E HA 0.551 4.905 4.350 0.007 0.000 0.280 162 E C -1.153 175.343 176.600 -0.174 0.000 0.972 162 E CA -0.969 55.372 56.400 -0.099 0.000 0.782 162 E CB 0.948 30.614 29.700 -0.056 0.000 1.229 162 E HN 0.036 nan 8.360 nan 0.000 0.439 163 F N 1.387 121.392 119.950 0.091 0.000 2.389 163 F HA 0.371 4.902 4.527 0.007 0.000 0.337 163 F C 0.494 176.246 175.800 -0.079 0.000 1.112 163 F CA -0.492 57.525 58.000 0.028 0.000 1.192 163 F CB 0.897 39.874 39.000 -0.039 0.000 1.185 163 F HN 0.320 nan 8.300 nan 0.000 0.552 164 I N 4.890 125.526 120.570 0.110 0.000 2.337 164 I HA 0.156 4.330 4.170 0.007 0.000 0.285 164 I C -0.915 175.208 176.117 0.011 0.000 1.041 164 I CA -0.522 60.795 61.300 0.028 0.000 1.199 164 I CB 0.658 38.658 38.000 -0.000 0.000 1.370 164 I HN 0.198 nan 8.210 nan 0.000 0.470 165 L N 5.534 126.768 121.223 0.019 0.000 2.281 165 L HA 0.346 4.690 4.340 0.007 0.000 0.285 165 L C -0.203 176.694 176.870 0.045 0.000 1.074 165 L CA 0.300 55.138 54.840 -0.004 0.000 0.817 165 L CB 0.594 42.666 42.059 0.023 0.000 1.168 165 L HN 0.629 nan 8.230 nan 0.000 0.434 166 N N 1.013 119.724 118.700 0.019 0.000 2.225 166 N HA 0.332 5.076 4.740 0.007 0.000 0.298 166 N C -1.127 174.398 175.510 0.025 0.000 1.076 166 N CA -0.332 52.736 53.050 0.030 0.000 0.792 166 N CB 1.802 40.305 38.487 0.026 0.000 1.498 166 N HN 0.338 nan 8.380 nan 0.000 0.474 167 S N 3.664 119.382 115.700 0.030 0.000 2.567 167 S HA 0.259 4.734 4.470 0.007 0.000 0.262 167 S C -1.682 172.934 174.600 0.027 0.000 1.237 167 S CA -0.941 57.278 58.200 0.032 0.000 1.093 167 S CB 1.105 64.328 63.200 0.040 0.000 1.095 167 S HN 0.609 nan 8.310 nan 0.000 0.489 168 P HA -0.065 nan 4.420 nan 0.000 0.218 168 P C 0.630 177.939 177.300 0.015 0.000 1.149 168 P CA 1.118 64.228 63.100 0.018 0.000 0.817 168 P CB -0.058 31.652 31.700 0.016 0.000 0.785 169 T N -4.982 109.583 114.554 0.018 0.000 2.907 169 T HA 0.335 4.689 4.350 0.007 0.000 0.290 169 T C 0.851 175.553 174.700 0.003 0.000 1.066 169 T CA -0.650 61.456 62.100 0.009 0.000 1.012 169 T CB 1.747 70.623 68.868 0.013 0.000 1.184 169 T HN -0.196 nan 8.240 nan 0.000 0.522 170 V N 1.361 121.263 119.914 -0.019 0.000 2.407 170 V HA -0.114 4.010 4.120 0.007 0.000 0.248 170 V C 2.649 178.710 176.094 -0.055 0.000 1.055 170 V CA 2.993 65.267 62.300 -0.044 0.000 1.049 170 V CB -1.249 30.527 31.823 -0.077 0.000 0.662 170 V HN 1.178 nan 8.190 nan 0.000 0.455 171 T N -1.760 112.767 114.554 -0.046 0.000 3.051 171 T HA -0.104 4.250 4.350 0.007 0.000 0.269 171 T C 1.802 176.525 174.700 0.038 0.000 1.127 171 T CA 1.411 63.487 62.100 -0.040 0.000 1.107 171 T CB -0.499 68.355 68.868 -0.024 0.000 0.898 171 T HN 0.725 nan 8.240 nan 0.000 0.517 172 S N 0.949 116.682 115.700 0.054 0.000 2.478 172 S HA 0.227 4.702 4.470 0.007 0.000 0.222 172 S C 0.868 175.526 174.600 0.097 0.000 1.008 172 S CA -0.583 57.666 58.200 0.081 0.000 0.928 172 S CB -0.823 62.411 63.200 0.057 0.000 0.781 172 S HN 0.591 nan 8.310 nan 0.000 0.518 173 I N 3.079 123.710 120.570 0.101 0.000 2.826 173 I HA -0.005 4.169 4.170 0.007 0.000 0.295 173 I C 0.424 176.687 176.117 0.243 0.000 1.213 173 I CA -0.026 61.373 61.300 0.165 0.000 1.436 173 I CB 0.289 38.409 38.000 0.199 0.000 1.348 173 I HN 0.086 nan 8.210 nan 0.000 0.570 174 K N 6.130 126.656 120.400 0.210 0.000 2.414 174 K HA 0.128 4.453 4.320 0.007 0.000 0.272 174 K C -0.631 176.174 176.600 0.342 0.000 0.993 174 K CA 0.217 56.629 56.287 0.208 0.000 0.964 174 K CB 0.835 33.389 32.500 0.090 0.000 0.925 174 K HN 0.595 nan 8.250 nan 0.000 0.487 175 W N 2.881 124.226 121.300 0.075 0.000 3.259 175 W HA 0.111 4.775 4.660 0.007 0.000 0.331 175 W C -0.579 176.036 176.519 0.160 0.000 1.144 175 W CA -0.527 56.834 57.345 0.025 0.000 1.227 175 W CB 0.888 30.332 29.460 -0.026 0.000 1.371 175 W HN 0.833 nan 8.180 nan 0.000 0.491 176 W N 0.518 121.770 121.300 -0.080 0.000 0.477 176 W HA -0.203 4.461 4.660 0.007 0.000 0.217 176 W C -1.916 174.579 176.519 -0.040 0.000 0.923 176 W CA 0.215 57.546 57.345 -0.023 0.000 0.333 176 W CB -2.194 27.334 29.460 0.114 0.000 1.918 176 W HN 0.201 nan 8.180 nan 0.000 1.096 177 P HA 0.141 nan 4.420 nan 0.000 0.257 177 P C 0.570 177.907 177.300 0.063 0.000 1.153 177 P CA 1.875 65.031 63.100 0.093 0.000 0.762 177 P CB 0.040 31.754 31.700 0.023 0.000 0.743 178 G N 2.878 111.736 108.800 0.097 0.000 2.378 178 G HA2 0.386 4.350 3.960 0.007 0.000 0.255 178 G HA3 0.386 4.350 3.960 0.007 0.000 0.255 178 G C 1.083 176.012 174.900 0.048 0.000 1.270 178 G CA 0.187 45.342 45.100 0.092 0.000 0.876 178 G HN 0.842 nan 8.290 nan 0.000 0.521 179 G N 1.330 110.148 108.800 0.030 0.000 2.225 179 G HA2 -0.284 3.680 3.960 0.007 0.000 0.254 179 G HA3 -0.284 3.680 3.960 0.007 0.000 0.254 179 G C 1.155 176.036 174.900 -0.031 0.000 0.988 179 G CA 0.442 45.556 45.100 0.024 0.000 0.625 179 G HN 0.871 nan 8.290 nan 0.000 0.527 180 L N 1.480 122.660 121.223 -0.072 0.000 2.313 180 L HA 0.203 4.547 4.340 0.007 0.000 0.214 180 L C 2.428 179.161 176.870 -0.227 0.000 1.119 180 L CA 2.564 57.322 54.840 -0.137 0.000 0.809 180 L CB -1.167 40.811 42.059 -0.136 0.000 0.933 180 L HN 0.335 nan 8.230 nan 0.000 0.449 181 G N -0.117 108.539 108.800 -0.240 0.000 2.404 181 G HA2 -0.178 3.786 3.960 0.007 0.000 0.214 181 G HA3 -0.178 3.786 3.960 0.007 0.000 0.214 181 G C 1.449 176.183 174.900 -0.277 0.000 1.189 181 G CA 0.419 45.319 45.100 -0.334 0.000 0.789 181 G HN 0.272 nan 8.290 nan 0.000 0.533 182 K N -0.967 119.335 120.400 -0.163 0.000 2.608 182 K HA 0.120 4.444 4.320 0.007 0.000 0.214 182 K C 1.807 178.539 176.600 0.220 0.000 1.469 182 K CA 0.311 56.585 56.287 -0.021 0.000 1.012 182 K CB 0.525 32.986 32.500 -0.066 0.000 1.211 182 K HN 0.194 nan 8.250 nan 0.000 0.627 183 T N 1.038 115.695 114.554 0.172 0.000 2.866 183 T HA 0.068 4.423 4.350 0.007 0.000 0.250 183 T C 0.964 175.768 174.700 0.173 0.000 1.033 183 T CA 0.602 62.821 62.100 0.199 0.000 1.145 183 T CB 0.130 69.082 68.868 0.140 0.000 0.866 183 T HN -0.030 nan 8.240 nan 0.000 0.434 184 S N 2.785 118.520 115.700 0.059 0.000 2.580 184 S HA 0.204 4.679 4.470 0.007 0.000 0.274 184 S C 0.952 175.547 174.600 -0.009 0.000 1.329 184 S CA -0.687 57.519 58.200 0.011 0.000 1.036 184 S CB 0.701 63.855 63.200 -0.077 0.000 0.919 184 S HN 0.624 nan 8.310 nan 0.000 0.515 185 N N 0.517 119.253 118.700 0.060 0.000 2.184 185 N HA 0.125 4.870 4.740 0.007 0.000 0.206 185 N C -0.605 174.894 175.510 -0.017 0.000 1.151 185 N CA 0.069 53.135 53.050 0.026 0.000 0.878 185 N CB 0.132 38.734 38.487 0.191 0.000 1.014 185 N HN 0.525 nan 8.380 nan 0.000 0.512 186 H N -0.310 118.677 119.070 -0.139 0.000 2.961 186 H HA 0.813 5.373 4.556 0.007 0.000 0.371 186 H C -1.280 173.939 175.328 -0.181 0.000 1.190 186 H CA -0.894 55.072 56.048 -0.138 0.000 1.138 186 H CB 2.239 31.919 29.762 -0.136 0.000 1.816 186 H HN 0.224 nan 8.280 nan 0.000 0.551 187 A N 2.487 125.338 122.820 0.053 0.000 2.456 187 A HA 0.425 4.750 4.320 0.007 0.000 0.288 187 A C -1.000 176.684 177.584 0.168 0.000 1.042 187 A CA -0.606 51.477 52.037 0.076 0.000 0.738 187 A CB 0.655 19.646 19.000 -0.015 0.000 1.266 187 A HN 0.658 nan 8.150 nan 0.000 0.407 188 I N 2.913 123.659 120.570 0.293 0.000 2.421 188 I HA 0.167 4.341 4.170 0.007 0.000 0.291 188 I C -0.349 175.855 176.117 0.145 0.000 1.089 188 I CA -0.012 61.446 61.300 0.263 0.000 1.354 188 I CB 0.889 39.118 38.000 0.383 0.000 1.413 188 I HN 0.324 nan 8.210 nan 0.000 0.513 189 V N 7.894 127.887 119.914 0.132 0.000 2.394 189 V HA 0.238 4.362 4.120 0.007 0.000 0.282 189 V C 0.001 176.176 176.094 0.135 0.000 1.031 189 V CA -0.713 61.626 62.300 0.066 0.000 0.881 189 V CB 1.743 33.620 31.823 0.089 0.000 0.982 189 V HN 0.408 nan 8.190 nan 0.000 0.451 190 L N 5.373 126.589 121.223 -0.011 0.000 2.281 190 L HA 0.762 5.107 4.340 0.007 0.000 0.285 190 L C 0.224 177.166 176.870 0.120 0.000 1.074 190 L CA 0.658 55.529 54.840 0.052 0.000 0.817 190 L CB 0.617 42.645 42.059 -0.051 0.000 1.168 190 L HN 0.858 nan 8.230 nan 0.000 0.434 191 A N 4.074 127.044 122.820 0.251 0.000 2.594 191 A HA 0.629 4.954 4.320 0.007 0.000 0.291 191 A C -1.364 176.363 177.584 0.239 0.000 1.105 191 A CA -0.783 51.379 52.037 0.208 0.000 0.694 191 A CB 1.273 20.363 19.000 0.150 0.000 1.291 191 A HN 0.508 nan 8.150 nan 0.000 0.410 192 Q N 0.863 120.743 119.800 0.133 0.000 2.281 192 Q HA 0.236 4.580 4.340 0.007 0.000 0.267 192 Q C -0.692 175.408 176.000 0.166 0.000 1.053 192 Q CA -0.213 55.664 55.803 0.123 0.000 0.905 192 Q CB 1.054 29.820 28.738 0.046 0.000 1.195 192 Q HN 0.589 nan 8.270 nan 0.000 0.398 193 L N 4.767 126.138 121.223 0.247 0.000 2.361 193 L HA 0.335 4.679 4.340 0.007 0.000 0.278 193 L C -0.797 176.182 176.870 0.181 0.000 1.113 193 L CA 0.461 55.444 54.840 0.239 0.000 0.849 193 L CB 0.292 42.436 42.059 0.141 0.000 1.155 193 L HN 0.522 nan 8.230 nan 0.000 0.452 194 I N 4.904 125.599 120.570 0.209 0.000 2.468 194 I HA 0.363 4.537 4.170 0.007 0.000 0.285 194 I C -0.459 175.817 176.117 0.265 0.000 1.039 194 I CA -0.276 61.130 61.300 0.176 0.000 1.074 194 I CB 1.989 40.048 38.000 0.097 0.000 1.228 194 I HN 0.598 nan 8.210 nan 0.000 0.436 195 T N 5.179 119.921 114.554 0.313 0.000 3.032 195 T HA 0.294 4.648 4.350 0.007 0.000 0.312 195 T C -0.736 174.137 174.700 0.287 0.000 1.078 195 T CA -0.156 62.135 62.100 0.318 0.000 1.028 195 T CB 1.031 70.086 68.868 0.312 0.000 1.091 195 T HN 0.687 nan 8.240 nan 0.000 0.457 196 Q N 2.425 122.345 119.800 0.201 0.000 2.470 196 Q HA -0.195 4.149 4.340 0.007 0.000 0.294 196 Q C 0.827 176.895 176.000 0.113 0.000 1.356 196 Q CA 0.936 56.830 55.803 0.150 0.000 0.805 196 Q CB -1.839 27.000 28.738 0.168 0.000 1.157 196 Q HN 1.576 nan 8.270 nan 0.000 0.431 197 G N -0.203 108.644 108.800 0.079 0.000 2.225 197 G HA2 -0.295 3.669 3.960 0.007 0.000 0.267 197 G HA3 -0.295 3.669 3.960 0.007 0.000 0.267 197 G C -0.226 174.667 174.900 -0.012 0.000 1.024 197 G CA 0.904 46.023 45.100 0.032 0.000 0.784 197 G HN 0.403 nan 8.290 nan 0.000 0.507 198 E N -1.193 118.989 120.200 -0.031 0.000 2.308 198 E HA 0.566 4.921 4.350 0.007 0.000 0.275 198 E C -0.310 176.052 176.600 -0.396 0.000 0.890 198 E CA -0.545 55.699 56.400 -0.260 0.000 0.754 198 E CB 1.403 30.858 29.700 -0.409 0.000 1.207 198 E HN 0.531 nan 8.360 nan 0.000 0.426 199 C N 5.476 124.524 119.300 -0.420 0.000 2.307 199 C HA 0.475 4.939 4.460 0.007 0.000 0.340 199 C C -0.233 174.465 174.990 -0.486 0.000 1.275 199 C CA -0.265 58.578 59.018 -0.292 0.000 1.811 199 C CB -0.872 26.783 27.740 -0.141 0.000 2.372 199 C HN 0.866 nan 8.230 nan 0.000 0.531 200 Y N 4.696 124.903 120.300 -0.155 0.000 2.636 200 Y HA 0.435 4.989 4.550 0.007 0.000 0.260 200 Y C 1.377 177.234 175.900 -0.071 0.000 1.177 200 Y CA 0.628 58.568 58.100 -0.267 0.000 1.209 200 Y CB -0.122 37.792 38.460 -0.910 0.000 1.166 200 Y HN 1.196 nan 8.280 nan 0.000 0.531 201 G N 0.127 108.988 108.800 0.103 0.000 2.610 201 G HA2 -0.159 3.805 3.960 0.007 0.000 0.304 201 G HA3 -0.159 3.805 3.960 0.007 0.000 0.304 201 G C -1.338 173.667 174.900 0.175 0.000 1.309 201 G CA -1.232 43.931 45.100 0.105 0.000 0.906 201 G HN -0.069 nan 8.290 nan 0.000 0.521 202 L N 1.940 123.171 121.223 0.014 0.000 2.367 202 L HA 0.477 4.821 4.340 0.007 0.000 0.275 202 L C 0.676 177.407 176.870 -0.232 0.000 1.129 202 L CA 0.457 55.291 54.840 -0.010 0.000 0.839 202 L CB 0.245 42.275 42.059 -0.049 0.000 1.133 202 L HN 0.669 nan 8.230 nan 0.000 0.453 203 H N 1.342 120.411 119.070 -0.001 0.000 2.961 203 H HA 0.554 5.115 4.556 0.007 0.000 0.371 203 H C -0.706 174.357 175.328 -0.441 0.000 1.190 203 H CA -0.775 55.139 56.048 -0.222 0.000 1.138 203 H CB 2.407 31.971 29.762 -0.330 0.000 1.816 203 H HN 0.647 nan 8.280 nan 0.000 0.551 204 A N 2.665 125.234 122.820 -0.419 0.000 2.290 204 A HA 0.627 4.952 4.320 0.007 0.000 0.310 204 A C -1.150 176.060 177.584 -0.623 0.000 1.202 204 A CA -0.316 51.532 52.037 -0.314 0.000 0.837 204 A CB -0.121 18.854 19.000 -0.042 0.000 1.139 204 A HN 0.416 nan 8.150 nan 0.000 0.509 205 F N 1.151 121.111 119.950 0.017 0.000 2.563 205 F HA 0.527 5.058 4.527 0.007 0.000 0.316 205 F C 0.012 175.829 175.800 0.029 0.000 1.076 205 F CA -0.983 57.014 58.000 -0.005 0.000 0.921 205 F CB 2.221 41.187 39.000 -0.056 0.000 1.209 205 F HN 0.246 nan 8.300 nan 0.000 0.462 206 V N 3.245 123.275 119.914 0.193 0.000 2.383 206 V HA 0.516 4.640 4.120 0.007 0.000 0.275 206 V C -0.710 175.449 176.094 0.108 0.000 1.036 206 V CA -0.663 61.658 62.300 0.034 0.000 0.889 206 V CB 1.400 33.014 31.823 -0.348 0.000 0.985 206 V HN 0.590 nan 8.190 nan 0.000 0.459 207 V N 7.575 127.553 119.914 0.107 0.000 2.483 207 V HA 0.678 4.802 4.120 0.007 0.000 0.297 207 V C -2.739 173.355 176.094 -0.001 0.000 1.027 207 V CA -2.354 60.025 62.300 0.131 0.000 0.855 207 V CB 2.586 34.506 31.823 0.162 0.000 0.995 207 V HN 0.723 nan 8.190 nan 0.000 0.424 208 P HA 0.411 nan 4.420 nan 0.000 0.276 208 P C 0.582 177.761 177.300 -0.203 0.000 1.230 208 P CA -0.075 62.784 63.100 -0.402 0.000 0.776 208 P CB 0.803 32.321 31.700 -0.303 0.000 0.888 209 I N -0.253 120.150 120.570 -0.278 0.000 4.471 209 I HA 0.388 4.562 4.170 0.007 0.000 0.326 209 I C 0.350 176.327 176.117 -0.234 0.000 1.300 209 I CA 0.072 61.206 61.300 -0.276 0.000 1.237 209 I CB 0.402 38.238 38.000 -0.273 0.000 1.195 209 I HN 0.082 nan 8.210 nan 0.000 0.427 210 R N 2.051 122.421 120.500 -0.217 0.000 2.686 210 R HA 0.419 4.764 4.340 0.007 0.000 0.286 210 R C -0.752 175.501 176.300 -0.080 0.000 0.969 210 R CA -0.652 55.327 56.100 -0.202 0.000 0.898 210 R CB 2.466 32.515 30.300 -0.417 0.000 1.183 210 R HN 0.136 nan 8.270 nan 0.000 0.456 211 E N 2.845 123.029 120.200 -0.027 0.000 2.344 211 E HA 0.075 4.429 4.350 0.007 0.000 0.270 211 E C -0.273 176.382 176.600 0.091 0.000 1.021 211 E CA -0.237 56.186 56.400 0.038 0.000 0.887 211 E CB 0.651 30.374 29.700 0.038 0.000 0.997 211 E HN 0.358 nan 8.360 nan 0.000 0.429 212 I N 3.901 124.540 120.570 0.115 0.000 2.752 212 I HA -0.006 4.168 4.170 0.007 0.000 0.287 212 I C 1.604 177.781 176.117 0.101 0.000 1.188 212 I CA 1.319 62.701 61.300 0.136 0.000 1.427 212 I CB 0.551 38.636 38.000 0.141 0.000 1.365 212 I HN 1.009 nan 8.210 nan 0.000 0.585 213 G N 3.777 112.631 108.800 0.090 0.000 2.417 213 G HA2 -0.368 3.596 3.960 0.007 0.000 0.233 213 G HA3 -0.368 3.596 3.960 0.007 0.000 0.233 213 G C 0.891 175.826 174.900 0.058 0.000 1.103 213 G CA 0.751 45.886 45.100 0.058 0.000 0.647 213 G HN 0.720 nan 8.290 nan 0.000 0.512 214 T N -4.824 109.780 114.554 0.084 0.000 2.969 214 T HA 0.310 4.665 4.350 0.007 0.000 0.250 214 T C 1.049 175.842 174.700 0.155 0.000 1.021 214 T CA 1.331 63.481 62.100 0.084 0.000 1.003 214 T CB -0.048 68.856 68.868 0.060 0.000 1.040 214 T HN 1.260 nan 8.240 nan 0.000 0.492 215 H N 1.002 120.078 119.070 0.009 0.000 3.211 215 H HA -0.119 4.441 4.556 0.007 0.000 0.240 215 H C -0.616 174.705 175.328 -0.011 0.000 1.148 215 H CA 0.682 56.730 56.048 -0.000 0.000 1.160 215 H CB -0.903 28.858 29.762 -0.001 0.000 1.232 215 H HN 0.478 nan 8.280 nan 0.000 0.321 216 K N 1.533 121.950 120.400 0.028 0.000 2.401 216 K HA 0.128 4.452 4.320 0.007 0.000 0.278 216 K C -2.473 174.084 176.600 -0.071 0.000 1.018 216 K CA -1.201 55.076 56.287 -0.017 0.000 0.981 216 K CB 0.440 32.944 32.500 0.007 0.000 0.933 216 K HN 0.095 nan 8.250 nan 0.000 0.477 217 P HA -0.017 nan 4.420 nan 0.000 0.267 217 P C -0.474 176.787 177.300 -0.066 0.000 1.205 217 P CA -0.307 62.723 63.100 -0.118 0.000 0.765 217 P CB 0.397 32.030 31.700 -0.112 0.000 0.828 218 L N 6.610 127.793 121.223 -0.067 0.000 2.482 218 L HA 0.179 4.524 4.340 0.007 0.000 0.273 218 L C -1.838 175.064 176.870 0.053 0.000 1.228 218 L CA -1.894 52.961 54.840 0.024 0.000 0.827 218 L CB -1.225 40.897 42.059 0.104 0.000 1.099 218 L HN 0.284 nan 8.230 nan 0.000 0.494 219 P HA 0.197 nan 4.420 nan 0.000 0.264 219 P C 0.621 178.034 177.300 0.189 0.000 1.193 219 P CA 0.929 64.095 63.100 0.111 0.000 0.763 219 P CB 0.546 32.302 31.700 0.093 0.000 0.810 220 G N 2.838 111.704 108.800 0.111 0.000 2.199 220 G HA2 -0.195 3.769 3.960 0.007 0.000 0.254 220 G HA3 -0.195 3.769 3.960 0.007 0.000 0.254 220 G C 0.078 174.971 174.900 -0.011 0.000 0.982 220 G CA -0.477 44.701 45.100 0.129 0.000 0.632 220 G HN 0.466 nan 8.290 nan 0.000 0.529 221 I N 2.172 122.670 120.570 -0.119 0.000 2.321 221 I HA 0.433 4.607 4.170 0.007 0.000 0.291 221 I C -0.008 176.032 176.117 -0.128 0.000 0.998 221 I CA -0.078 61.070 61.300 -0.254 0.000 1.227 221 I CB 1.165 38.926 38.000 -0.397 0.000 1.368 221 I HN -0.015 nan 8.210 nan 0.000 0.466 222 T N 6.540 121.044 114.554 -0.084 0.000 2.791 222 T HA 0.606 4.960 4.350 0.007 0.000 0.288 222 T C 0.043 174.732 174.700 -0.018 0.000 0.999 222 T CA -0.514 61.583 62.100 -0.004 0.000 0.952 222 T CB 1.532 70.446 68.868 0.076 0.000 0.938 222 T HN 0.410 nan 8.240 nan 0.000 0.444 223 V N 0.423 120.254 119.914 -0.138 0.000 3.074 223 V HA 1.118 5.242 4.120 0.007 0.000 0.314 223 V C 0.163 175.847 176.094 -0.683 0.000 1.117 223 V CA -0.901 61.150 62.300 -0.415 0.000 1.014 223 V CB 1.668 33.276 31.823 -0.358 0.000 1.057 223 V HN 1.146 nan 8.190 nan 0.000 0.438 224 G N 0.476 108.535 108.800 -1.234 0.000 2.340 224 G HA2 0.405 4.369 3.960 0.007 0.000 0.298 224 G HA3 0.405 4.369 3.960 0.007 0.000 0.298 224 G C -2.064 172.246 174.900 -0.984 0.000 1.498 224 G CA -0.416 44.076 45.100 -1.014 0.000 0.847 224 G HN 1.099 nan 8.290 nan 0.000 0.594 225 D N -0.558 119.574 120.400 -0.447 0.000 2.345 225 D HA 0.343 4.988 4.640 0.007 0.000 0.247 225 D C 1.994 178.163 176.300 -0.218 0.000 1.108 225 D CA -0.188 53.609 54.000 -0.338 0.000 0.894 225 D CB 0.788 41.435 40.800 -0.255 0.000 1.203 225 D HN 0.543 nan 8.370 nan 0.000 0.430 226 I N 0.548 120.903 120.570 -0.358 0.000 3.564 226 I HA 0.377 4.551 4.170 0.007 0.000 0.294 226 I C 0.908 176.918 176.117 -0.178 0.000 1.289 226 I CA 0.003 61.047 61.300 -0.426 0.000 1.325 226 I CB -0.840 36.586 38.000 -0.957 0.000 1.039 226 I HN 0.485 nan 8.210 nan 0.000 0.474 227 G N 1.463 110.191 108.800 -0.119 0.000 2.525 227 G HA2 -0.080 3.884 3.960 0.007 0.000 0.685 227 G HA3 -0.080 3.884 3.960 0.007 0.000 0.685 227 G C -3.142 171.750 174.900 -0.012 0.000 1.290 227 G CA -0.882 44.196 45.100 -0.037 0.000 0.915 227 G HN 0.183 nan 8.290 nan 0.000 0.548 228 P HA 0.558 nan 4.420 nan 0.000 0.275 228 P C -0.354 177.021 177.300 0.124 0.000 1.228 228 P CA -0.035 63.114 63.100 0.082 0.000 0.786 228 P CB 0.998 32.750 31.700 0.087 0.000 0.927 229 K N 0.914 121.420 120.400 0.178 0.000 2.349 229 K HA 0.414 4.738 4.320 0.007 0.000 0.243 229 K C 0.702 177.489 176.600 0.311 0.000 1.058 229 K CA -0.754 55.682 56.287 0.249 0.000 0.871 229 K CB 0.289 32.974 32.500 0.308 0.000 1.337 229 K HN 0.233 nan 8.250 nan 0.000 0.469 230 F N 0.229 120.257 119.950 0.130 0.000 2.115 230 F HA -0.216 4.315 4.527 0.006 0.000 0.300 230 F C 0.878 176.752 175.800 0.123 0.000 1.092 230 F CA 1.610 59.676 58.000 0.110 0.000 1.245 230 F CB 0.286 39.329 39.000 0.072 0.000 0.995 230 F HN 0.602 nan 8.300 nan 0.000 0.481 231 G N -3.230 105.691 108.800 0.201 0.000 3.107 231 G HA2 0.276 4.240 3.960 0.007 0.000 0.233 231 G HA3 0.276 4.240 3.960 0.007 0.000 0.233 231 G C -1.032 174.038 174.900 0.282 0.000 1.168 231 G CA -0.263 44.908 45.100 0.120 0.000 0.801 231 G HN 0.149 nan 8.290 nan 0.000 0.605 232 Y N 0.250 120.552 120.300 0.004 0.000 3.305 232 Y HA -0.193 4.361 4.550 0.007 0.000 0.212 232 Y C 1.757 177.692 175.900 0.058 0.000 1.248 232 Y CA 0.615 58.741 58.100 0.042 0.000 1.359 232 Y CB -1.686 36.838 38.460 0.106 0.000 1.407 232 Y HN 0.671 nan 8.280 nan 0.000 0.572 233 E N 0.738 121.006 120.200 0.113 0.000 2.058 233 E HA -0.197 4.157 4.350 0.007 0.000 0.194 233 E C 1.891 178.552 176.600 0.100 0.000 0.997 233 E CA 1.691 58.153 56.400 0.103 0.000 0.801 233 E CB -0.072 29.680 29.700 0.087 0.000 0.746 233 E HN 0.638 nan 8.360 nan 0.000 0.450 234 E N 0.009 120.238 120.200 0.049 0.000 2.511 234 E HA -0.056 4.298 4.350 0.007 0.000 0.196 234 E C 0.171 176.862 176.600 0.152 0.000 1.066 234 E CA 0.128 56.592 56.400 0.107 0.000 0.871 234 E CB -0.239 29.470 29.700 0.016 0.000 0.863 234 E HN 0.185 nan 8.360 nan 0.000 0.520 235 M N 3.426 123.084 119.600 0.097 0.000 2.149 235 M HA 0.121 4.605 4.480 0.007 0.000 0.342 235 M C -1.103 175.246 176.300 0.083 0.000 1.068 235 M CA -0.920 54.449 55.300 0.115 0.000 0.991 235 M CB 1.441 34.125 32.600 0.140 0.000 1.596 235 M HN -0.130 nan 8.290 nan 0.000 0.439 236 D N 2.889 123.291 120.400 0.003 0.000 2.845 236 D HA 0.087 4.732 4.640 0.007 0.000 0.235 236 D C -0.907 175.322 176.300 -0.119 0.000 1.158 236 D CA -0.175 53.713 54.000 -0.186 0.000 0.990 236 D CB -1.085 39.468 40.800 -0.412 0.000 1.094 236 D HN 0.550 nan 8.370 nan 0.000 0.486 237 N N 0.234 118.915 118.700 -0.033 0.000 2.412 237 N HA 0.366 5.111 4.740 0.007 0.000 0.258 237 N C 0.525 175.878 175.510 -0.261 0.000 1.236 237 N CA 0.594 53.621 53.050 -0.038 0.000 0.882 237 N CB 0.987 39.534 38.487 0.100 0.000 1.066 237 N HN 0.500 nan 8.380 nan 0.000 0.465 238 G N 0.221 108.838 108.800 -0.305 0.000 3.015 238 G HA2 0.611 4.575 3.960 0.007 0.000 0.281 238 G HA3 0.611 4.575 3.960 0.007 0.000 0.281 238 G C -1.703 172.881 174.900 -0.526 0.000 1.386 238 G CA -0.670 44.139 45.100 -0.484 0.000 0.959 238 G HN 0.544 nan 8.290 nan 0.000 0.522 239 Y N -1.677 118.308 120.300 -0.524 0.000 2.536 239 Y HA 0.847 5.401 4.550 0.007 0.000 0.347 239 Y C -1.252 174.529 175.900 -0.199 0.000 1.000 239 Y CA -2.062 55.792 58.100 -0.410 0.000 1.051 239 Y CB 2.242 40.358 38.460 -0.573 0.000 1.259 239 Y HN 0.546 nan 8.280 nan 0.000 0.468 240 L N 3.196 124.486 121.223 0.111 0.000 2.476 240 L HA 0.544 4.888 4.340 0.007 0.000 0.269 240 L C -1.431 175.497 176.870 0.097 0.000 0.965 240 L CA -0.854 54.004 54.840 0.030 0.000 0.845 240 L CB 1.934 43.953 42.059 -0.065 0.000 1.259 240 L HN 0.853 nan 8.230 nan 0.000 0.403 241 K N 5.705 126.159 120.400 0.091 0.000 2.358 241 K HA 0.667 4.991 4.320 0.007 0.000 0.260 241 K C -1.414 175.182 176.600 -0.007 0.000 0.956 241 K CA -0.549 55.776 56.287 0.064 0.000 0.834 241 K CB 1.202 33.754 32.500 0.086 0.000 1.102 241 K HN 0.751 nan 8.250 nan 0.000 0.431 242 M N 3.378 122.972 119.600 -0.010 0.000 2.167 242 M HA 0.155 4.639 4.480 0.007 0.000 0.333 242 M C -0.919 175.403 176.300 0.037 0.000 1.030 242 M CA -0.758 54.526 55.300 -0.026 0.000 0.963 242 M CB 1.568 34.154 32.600 -0.023 0.000 1.589 242 M HN 0.444 nan 8.290 nan 0.000 0.431 243 D N 4.437 124.872 120.400 0.058 0.000 2.456 243 D HA 0.156 4.800 4.640 0.007 0.000 0.219 243 D C -0.279 176.079 176.300 0.096 0.000 1.126 243 D CA 0.216 54.255 54.000 0.066 0.000 0.890 243 D CB 0.236 41.067 40.800 0.052 0.000 1.025 243 D HN 0.539 nan 8.370 nan 0.000 0.511 244 N N 3.122 121.868 118.700 0.077 0.000 2.689 244 N HA -0.314 4.431 4.740 0.007 0.000 0.263 244 N C -1.007 174.562 175.510 0.098 0.000 0.987 244 N CA 0.541 53.629 53.050 0.063 0.000 0.782 244 N CB -1.445 37.061 38.487 0.031 0.000 0.903 244 N HN 0.550 nan 8.380 nan 0.000 0.547 245 Y N 0.689 120.982 120.300 -0.011 0.000 2.350 245 Y HA 0.265 4.819 4.550 0.007 0.000 0.340 245 Y C 0.813 176.712 175.900 -0.001 0.000 1.006 245 Y CA -0.672 57.424 58.100 -0.007 0.000 1.166 245 Y CB 0.654 39.108 38.460 -0.010 0.000 1.168 245 Y HN 0.037 nan 8.280 nan 0.000 0.502 246 R N 6.926 127.182 120.500 -0.408 0.000 2.404 246 R HA 0.599 4.943 4.340 0.007 0.000 0.291 246 R C -1.011 175.090 176.300 -0.332 0.000 1.025 246 R CA -0.586 55.347 56.100 -0.278 0.000 0.991 246 R CB 1.038 31.219 30.300 -0.199 0.000 1.053 246 R HN 0.771 nan 8.270 nan 0.000 0.479 247 I N -1.215 119.312 120.570 -0.071 0.000 2.686 247 I HA 0.542 4.716 4.170 0.007 0.000 0.295 247 I C -2.709 173.493 176.117 0.141 0.000 1.114 247 I CA -3.387 57.939 61.300 0.044 0.000 1.038 247 I CB 2.475 40.573 38.000 0.164 0.000 1.238 247 I HN 0.299 nan 8.210 nan 0.000 0.420 248 P HA -0.023 nan 4.420 nan 0.000 0.263 248 P C 0.431 177.897 177.300 0.276 0.000 1.168 248 P CA 0.109 63.308 63.100 0.166 0.000 0.759 248 P CB 0.500 32.293 31.700 0.156 0.000 0.782 249 R N 2.974 123.621 120.500 0.245 0.000 2.159 249 R HA -0.211 4.133 4.340 0.007 0.000 0.237 249 R C 0.735 177.268 176.300 0.389 0.000 1.131 249 R CA 1.658 57.959 56.100 0.334 0.000 0.982 249 R CB -0.125 30.291 30.300 0.194 0.000 0.868 249 R HN 0.416 nan 8.270 nan 0.000 0.453 250 E N 0.165 120.518 120.200 0.255 0.000 2.516 250 E HA -0.062 4.293 4.350 0.007 0.000 0.199 250 E C 0.517 177.276 176.600 0.265 0.000 1.069 250 E CA 0.492 57.016 56.400 0.206 0.000 0.876 250 E CB -0.059 29.713 29.700 0.120 0.000 0.843 250 E HN 0.360 nan 8.360 nan 0.000 0.530 251 N N -0.248 118.670 118.700 0.365 0.000 2.336 251 N HA 0.076 4.820 4.740 0.007 0.000 0.189 251 N C -0.000 175.729 175.510 0.366 0.000 1.113 251 N CA 0.091 53.396 53.050 0.425 0.000 0.858 251 N CB 0.153 38.903 38.487 0.438 0.000 0.970 251 N HN 0.222 nan 8.380 nan 0.000 0.471 252 M N 1.034 120.840 119.600 0.344 0.000 2.249 252 M HA 0.208 4.693 4.480 0.007 0.000 0.351 252 M C -0.834 175.473 176.300 0.013 0.000 1.180 252 M CA -0.433 54.951 55.300 0.141 0.000 1.127 252 M CB 0.757 33.441 32.600 0.142 0.000 1.546 252 M HN -0.122 nan 8.290 nan 0.000 0.461 253 L N 6.852 127.992 121.223 -0.139 0.000 2.342 253 L HA 0.177 4.521 4.340 0.007 0.000 0.285 253 L C 0.214 177.006 176.870 -0.130 0.000 1.095 253 L CA 0.160 54.925 54.840 -0.124 0.000 0.843 253 L CB 0.177 42.137 42.059 -0.165 0.000 1.201 253 L HN 0.888 nan 8.230 nan 0.000 0.445 254 M N 2.397 121.941 119.600 -0.093 0.000 2.637 254 M HA 0.051 4.535 4.480 0.007 0.000 0.286 254 M C 1.931 178.146 176.300 -0.142 0.000 1.246 254 M CA -0.056 55.197 55.300 -0.079 0.000 0.978 254 M CB 0.197 32.777 32.600 -0.034 0.000 1.417 254 M HN 0.677 nan 8.290 nan 0.000 0.487 255 K N 0.171 120.404 120.400 -0.277 0.000 2.103 255 K HA -0.148 4.177 4.320 0.007 0.000 0.207 255 K C 1.010 177.375 176.600 -0.391 0.000 1.048 255 K CA 1.838 57.861 56.287 -0.440 0.000 0.930 255 K CB -0.832 31.211 32.500 -0.761 0.000 0.716 255 K HN 0.489 nan 8.250 nan 0.000 0.444 256 Y N -1.548 118.728 120.300 -0.040 0.000 2.444 256 Y HA 0.622 5.176 4.550 0.007 0.000 0.252 256 Y C 0.939 176.812 175.900 -0.045 0.000 1.091 256 Y CA -0.711 57.366 58.100 -0.039 0.000 1.276 256 Y CB 0.536 38.977 38.460 -0.032 0.000 1.170 256 Y HN 0.345 nan 8.280 nan 0.000 0.517 257 A N -0.072 122.797 122.820 0.082 0.000 2.549 257 A HA 0.819 5.144 4.320 0.007 0.000 0.297 257 A C -1.196 176.342 177.584 -0.076 0.000 1.061 257 A CA -0.678 51.333 52.037 -0.043 0.000 0.690 257 A CB 1.576 20.634 19.000 0.096 0.000 1.287 257 A HN 0.047 nan 8.150 nan 0.000 0.402 258 Q N -0.654 119.039 119.800 -0.178 0.000 2.496 258 Q HA 0.789 5.133 4.340 0.007 0.000 0.286 258 Q C -1.186 174.753 176.000 -0.102 0.000 1.103 258 Q CA -0.812 54.929 55.803 -0.103 0.000 0.813 258 Q CB 2.439 31.117 28.738 -0.100 0.000 1.444 258 Q HN 0.604 nan 8.270 nan 0.000 0.443 259 V N 0.347 120.227 119.914 -0.056 0.000 2.555 259 V HA 0.640 4.764 4.120 0.007 0.000 0.283 259 V C -0.342 175.624 176.094 -0.214 0.000 1.020 259 V CA -0.722 61.500 62.300 -0.130 0.000 0.883 259 V CB 0.878 32.658 31.823 -0.071 0.000 1.030 259 V HN 0.761 nan 8.190 nan 0.000 0.448 260 K N 6.146 126.434 120.400 -0.186 0.000 2.118 260 K HA 0.552 4.877 4.320 0.007 0.000 0.240 260 K C -1.308 175.187 176.600 -0.175 0.000 1.035 260 K CA -0.873 55.332 56.287 -0.138 0.000 0.899 260 K CB -0.439 32.011 32.500 -0.083 0.000 1.085 260 K HN 0.502 nan 8.250 nan 0.000 0.498 261 P HA -0.140 nan 4.420 nan 0.000 0.223 261 P C 0.961 178.320 177.300 0.099 0.000 1.144 261 P CA 1.717 64.853 63.100 0.060 0.000 0.783 261 P CB -0.422 31.313 31.700 0.058 0.000 0.771 262 D N -0.489 119.923 120.400 0.021 0.000 2.269 262 D HA 0.086 4.731 4.640 0.007 0.000 0.208 262 D C 1.699 178.036 176.300 0.062 0.000 0.963 262 D CA 1.166 55.190 54.000 0.040 0.000 0.864 262 D CB -0.937 39.868 40.800 0.008 0.000 0.936 262 D HN 0.288 nan 8.370 nan 0.000 0.505 263 G N -1.024 107.758 108.800 -0.029 0.000 2.157 263 G HA2 -0.165 3.799 3.960 0.007 0.000 0.239 263 G HA3 -0.165 3.799 3.960 0.007 0.000 0.239 263 G C 0.605 175.477 174.900 -0.046 0.000 0.982 263 G CA 0.464 45.533 45.100 -0.053 0.000 0.650 263 G HN 0.797 nan 8.290 nan 0.000 0.527 264 T N 1.160 115.677 114.554 -0.061 0.000 2.752 264 T HA 0.389 4.743 4.350 0.007 0.000 0.295 264 T C -0.103 174.538 174.700 -0.099 0.000 0.923 264 T CA -0.034 62.035 62.100 -0.051 0.000 1.112 264 T CB 1.020 69.861 68.868 -0.044 0.000 0.884 264 T HN 0.349 nan 8.240 nan 0.000 0.525 265 Y N 5.453 125.561 120.300 -0.320 0.000 2.335 265 Y HA 0.465 5.020 4.550 0.007 0.000 0.331 265 Y C 0.023 175.761 175.900 -0.270 0.000 1.094 265 Y CA -0.803 57.032 58.100 -0.441 0.000 1.253 265 Y CB 0.362 38.189 38.460 -1.055 0.000 1.203 265 Y HN 0.493 nan 8.280 nan 0.000 0.508 266 V N 1.428 120.895 119.914 -0.745 0.000 3.141 266 V HA 0.989 5.113 4.120 0.007 0.000 0.312 266 V C -0.094 175.660 176.094 -0.567 0.000 1.157 266 V CA -0.867 61.126 62.300 -0.511 0.000 1.041 266 V CB 0.472 32.133 31.823 -0.269 0.000 1.071 266 V HN 1.252 nan 8.190 nan 0.000 0.441 279 V N 1.125 121.031 119.914 -0.012 0.000 2.649 279 V HA -0.063 4.061 4.120 0.007 0.000 0.248 279 V C 2.542 178.595 176.094 -0.069 0.000 1.054 279 V CA 2.381 64.672 62.300 -0.016 0.000 1.073 279 V CB -0.680 31.112 31.823 -0.052 0.000 0.699 279 V HN 0.583 nan 8.190 nan 0.000 0.463 280 F N -0.607 119.243 119.950 -0.167 0.000 2.206 280 F HA -0.071 4.460 4.527 0.007 0.000 0.298 280 F C 2.417 178.206 175.800 -0.018 0.000 1.090 280 F CA 1.922 59.795 58.000 -0.212 0.000 1.323 280 F CB -0.950 37.870 39.000 -0.301 0.000 1.028 280 F HN 0.111 nan 8.300 nan 0.000 0.492 281 V N -0.213 119.694 119.914 -0.011 0.000 2.453 281 V HA -0.193 3.931 4.120 0.007 0.000 0.247 281 V C 2.396 178.586 176.094 0.159 0.000 1.048 281 V CA 1.924 64.259 62.300 0.059 0.000 1.049 281 V CB -0.935 30.882 31.823 -0.009 0.000 0.672 281 V HN 0.598 nan 8.190 nan 0.000 0.457 282 R N -0.013 120.547 120.500 0.098 0.000 2.092 282 R HA -0.084 4.261 4.340 0.007 0.000 0.231 282 R C 2.571 178.937 176.300 0.110 0.000 1.119 282 R CA 1.496 57.654 56.100 0.097 0.000 0.970 282 R CB -0.440 29.899 30.300 0.066 0.000 0.864 282 R HN 0.407 nan 8.270 nan 0.000 0.440 283 S N 0.615 116.395 115.700 0.133 0.000 2.399 283 S HA -0.134 4.340 4.470 0.007 0.000 0.231 283 S C 1.436 176.128 174.600 0.152 0.000 1.022 283 S CA 1.026 59.321 58.200 0.157 0.000 0.983 283 S CB -0.223 63.139 63.200 0.271 0.000 0.803 283 S HN 0.302 nan 8.310 nan 0.000 0.480 284 F N 2.232 122.214 119.950 0.054 0.000 2.146 284 F HA 0.009 4.540 4.527 0.007 0.000 0.298 284 F C 1.722 177.557 175.800 0.058 0.000 1.096 284 F CA 1.162 59.192 58.000 0.050 0.000 1.275 284 F CB -0.350 38.668 39.000 0.031 0.000 1.008 284 F HN 0.082 nan 8.300 nan 0.000 0.480 285 L N -0.556 120.686 121.223 0.031 0.000 2.083 285 L HA -0.199 4.145 4.340 0.007 0.000 0.209 285 L C 2.392 179.208 176.870 -0.091 0.000 1.083 285 L CA 0.850 55.665 54.840 -0.042 0.000 0.752 285 L CB -0.753 41.371 42.059 0.108 0.000 0.899 285 L HN 0.038 nan 8.230 nan 0.000 0.433 286 V N 0.170 120.038 119.914 -0.077 0.000 2.407 286 V HA -0.227 3.897 4.120 0.007 0.000 0.248 286 V C 2.565 178.553 176.094 -0.177 0.000 1.055 286 V CA 2.037 64.266 62.300 -0.120 0.000 1.049 286 V CB -1.076 30.693 31.823 -0.089 0.000 0.662 286 V HN 0.583 nan 8.190 nan 0.000 0.455 287 G N -0.390 108.281 108.800 -0.215 0.000 2.422 287 G HA2 -0.272 3.692 3.960 0.007 0.000 0.218 287 G HA3 -0.272 3.692 3.960 0.007 0.000 0.218 287 G C 1.499 176.202 174.900 -0.328 0.000 1.140 287 G CA 0.762 45.691 45.100 -0.286 0.000 0.775 287 G HN 0.485 nan 8.290 nan 0.000 0.545 288 N N 1.309 119.788 118.700 -0.369 0.000 2.244 288 N HA -0.024 4.720 4.740 0.007 0.000 0.183 288 N C 2.413 177.905 175.510 -0.029 0.000 1.016 288 N CA 1.231 54.139 53.050 -0.236 0.000 0.866 288 N CB -0.219 38.117 38.487 -0.251 0.000 0.980 288 N HN 0.248 nan 8.380 nan 0.000 0.430 289 A N 0.462 123.292 122.820 0.016 0.000 1.897 289 A HA 0.143 4.467 4.320 0.007 0.000 0.215 289 A C 2.372 179.837 177.584 -0.198 0.000 1.181 289 A CA 1.641 53.633 52.037 -0.076 0.000 0.620 289 A CB -0.856 18.187 19.000 0.072 0.000 0.821 289 A HN 0.355 nan 8.150 nan 0.000 0.443 290 A N -1.076 121.634 122.820 -0.184 0.000 1.898 290 A HA -0.164 4.161 4.320 0.007 0.000 0.216 290 A C 2.159 179.542 177.584 -0.334 0.000 1.181 290 A CA 1.602 53.468 52.037 -0.285 0.000 0.620 290 A CB -0.473 18.119 19.000 -0.679 0.000 0.819 290 A HN 0.476 nan 8.150 nan 0.000 0.442 291 Q N 0.044 119.666 119.800 -0.298 0.000 2.050 291 Q HA -0.110 4.234 4.340 0.007 0.000 0.202 291 Q C 2.500 178.396 176.000 -0.173 0.000 0.980 291 Q CA 1.852 57.590 55.803 -0.108 0.000 0.840 291 Q CB -0.623 28.102 28.738 -0.021 0.000 0.898 291 Q HN 0.634 nan 8.270 nan 0.000 0.424 292 S N 1.212 116.753 115.700 -0.266 0.000 2.368 292 S HA -0.065 4.410 4.470 0.007 0.000 0.225 292 S C 1.953 176.342 174.600 -0.351 0.000 1.030 292 S CA 0.585 58.581 58.200 -0.340 0.000 0.999 292 S CB -0.255 62.632 63.200 -0.523 0.000 0.844 292 S HN 0.290 nan 8.310 nan 0.000 0.459 293 L N 1.136 122.139 121.223 -0.366 0.000 2.046 293 L HA -0.125 4.219 4.340 0.007 0.000 0.208 293 L C 2.331 179.070 176.870 -0.218 0.000 1.077 293 L CA 1.171 55.854 54.840 -0.261 0.000 0.747 293 L CB -0.532 41.397 42.059 -0.216 0.000 0.896 293 L HN 0.302 nan 8.230 nan 0.000 0.432 294 S N -0.213 115.301 115.700 -0.310 0.000 2.368 294 S HA -0.208 4.266 4.470 0.007 0.000 0.225 294 S C 1.823 176.301 174.600 -0.205 0.000 1.030 294 S CA 1.325 59.229 58.200 -0.493 0.000 0.999 294 S CB -0.068 62.443 63.200 -1.149 0.000 0.844 294 S HN 0.381 nan 8.310 nan 0.000 0.459 295 K N 1.354 121.551 120.400 -0.339 0.000 2.009 295 K HA -0.075 4.249 4.320 0.007 0.000 0.210 295 K C 2.469 178.948 176.600 -0.201 0.000 1.049 295 K CA 1.309 57.296 56.287 -0.499 0.000 0.929 295 K CB -0.418 31.687 32.500 -0.658 0.000 0.714 295 K HN 0.329 nan 8.250 nan 0.000 0.440 296 A N 1.105 123.828 122.820 -0.161 0.000 1.883 296 A HA -0.227 4.097 4.320 0.007 0.000 0.217 296 A C 2.461 180.040 177.584 -0.008 0.000 1.186 296 A CA 1.771 53.759 52.037 -0.082 0.000 0.624 296 A CB -1.128 17.824 19.000 -0.080 0.000 0.822 296 A HN 0.464 nan 8.150 nan 0.000 0.444 297 C N -1.208 118.107 119.300 0.026 0.000 2.429 297 C HA -0.078 4.386 4.460 0.007 0.000 0.277 297 C C 3.053 178.149 174.990 0.176 0.000 1.262 297 C CA 1.558 60.648 59.018 0.119 0.000 1.733 297 C CB -1.512 26.338 27.740 0.184 0.000 2.010 297 C HN 0.663 nan 8.230 nan 0.000 0.483 298 T N 1.236 115.916 114.554 0.210 0.000 2.746 298 T HA -0.106 4.248 4.350 0.007 0.000 0.267 298 T C 1.604 176.392 174.700 0.147 0.000 1.039 298 T CA 1.423 63.672 62.100 0.249 0.000 1.142 298 T CB -0.227 68.847 68.868 0.343 0.000 0.866 298 T HN 0.492 nan 8.240 nan 0.000 0.444 299 I N 1.127 121.745 120.570 0.080 0.000 2.162 299 I HA -0.103 4.071 4.170 0.007 0.000 0.238 299 I C 2.965 179.138 176.117 0.094 0.000 1.076 299 I CA 1.057 62.387 61.300 0.050 0.000 1.353 299 I CB -0.538 37.451 38.000 -0.019 0.000 1.063 299 I HN 0.163 nan 8.210 nan 0.000 0.408 300 A N 0.959 123.832 122.820 0.089 0.000 1.940 300 A HA -0.194 4.131 4.320 0.007 0.000 0.219 300 A C 2.306 179.984 177.584 0.157 0.000 1.176 300 A CA 1.691 53.805 52.037 0.128 0.000 0.631 300 A CB -0.869 18.185 19.000 0.090 0.000 0.814 300 A HN 0.415 nan 8.150 nan 0.000 0.446 301 I N -1.868 118.791 120.570 0.149 0.000 2.233 301 I HA -0.171 4.004 4.170 0.007 0.000 0.243 301 I C 2.739 178.923 176.117 0.112 0.000 1.093 301 I CA 1.270 62.664 61.300 0.156 0.000 1.380 301 I CB -0.268 37.850 38.000 0.197 0.000 1.067 301 I HN 0.239 nan 8.210 nan 0.000 0.413 302 R N 0.042 120.603 120.500 0.102 0.000 2.083 302 R HA -0.247 4.098 4.340 0.007 0.000 0.237 302 R C 2.377 178.706 176.300 0.047 0.000 1.137 302 R CA 1.822 57.953 56.100 0.051 0.000 0.951 302 R CB -0.528 29.801 30.300 0.047 0.000 0.851 302 R HN 0.311 nan 8.270 nan 0.000 0.434 303 Y N 0.348 120.631 120.300 -0.029 0.000 2.293 303 Y HA -0.115 4.438 4.550 0.006 0.000 0.291 303 Y C 2.089 177.972 175.900 -0.028 0.000 1.137 303 Y CA 1.567 59.636 58.100 -0.052 0.000 1.202 303 Y CB -0.155 38.278 38.460 -0.045 0.000 0.990 303 Y HN -0.007 nan 8.280 nan 0.000 0.537 304 S N -0.244 115.418 115.700 -0.064 0.000 2.447 304 S HA -0.071 4.403 4.470 0.007 0.000 0.233 304 S C 2.056 176.578 174.600 -0.130 0.000 1.006 304 S CA 0.819 58.953 58.200 -0.109 0.000 0.957 304 S CB -0.434 62.773 63.200 0.012 0.000 0.773 304 S HN 0.592 nan 8.310 nan 0.000 0.507 305 A N 0.172 122.932 122.820 -0.100 0.000 2.132 305 A HA 0.236 4.560 4.320 0.007 0.000 0.213 305 A C 2.023 179.524 177.584 -0.138 0.000 1.154 305 A CA 0.390 52.372 52.037 -0.092 0.000 0.753 305 A CB -0.108 18.861 19.000 -0.053 0.000 0.826 305 A HN 0.340 nan 8.150 nan 0.000 0.469 306 V N -0.304 119.487 119.914 -0.204 0.000 2.575 306 V HA 0.057 4.181 4.120 0.007 0.000 0.242 306 V C 1.278 177.216 176.094 -0.259 0.000 1.045 306 V CA 0.872 63.036 62.300 -0.226 0.000 1.065 306 V CB -0.416 31.257 31.823 -0.250 0.000 0.717 306 V HN 0.524 nan 8.190 nan 0.000 0.467 307 R N 1.950 122.187 120.500 -0.440 0.000 2.370 307 R HA 0.198 4.542 4.340 0.007 0.000 0.309 307 R C -0.143 176.065 176.300 -0.153 0.000 1.059 307 R CA 0.369 56.255 56.100 -0.357 0.000 0.981 307 R CB -0.026 29.841 30.300 -0.721 0.000 0.972 307 R HN 0.334 nan 8.270 nan 0.000 0.437 308 R N 3.123 123.598 120.500 -0.042 0.000 2.532 308 R HA 0.437 4.781 4.340 0.007 0.000 0.295 308 R C -0.841 175.479 176.300 0.032 0.000 0.968 308 R CA -0.846 55.241 56.100 -0.021 0.000 0.916 308 R CB 1.769 32.060 30.300 -0.015 0.000 1.124 308 R HN 0.580 nan 8.270 nan 0.000 0.463 309 Q N 0.676 120.518 119.800 0.071 0.000 2.647 309 Q HA 0.295 4.639 4.340 0.007 0.000 0.283 309 Q C -0.963 175.161 176.000 0.208 0.000 0.943 309 Q CA -0.177 55.701 55.803 0.125 0.000 0.813 309 Q CB 1.814 30.639 28.738 0.144 0.000 1.477 309 Q HN 0.691 nan 8.270 nan 0.000 0.393 310 S N 0.484 116.280 115.700 0.159 0.000 3.236 310 S HA -0.242 4.232 4.470 0.007 0.000 0.629 310 S C -0.641 174.083 174.600 0.207 0.000 2.873 310 S CA 1.393 59.698 58.200 0.175 0.000 3.603 310 S CB -0.948 62.361 63.200 0.182 0.000 0.287 310 S HN 0.919 nan 8.310 nan 0.000 1.458 311 E N -0.809 119.552 120.200 0.269 0.000 2.416 311 E HA 0.705 5.059 4.350 0.007 0.000 0.280 311 E C 0.053 176.803 176.600 0.249 0.000 1.055 311 E CA -0.848 55.670 56.400 0.197 0.000 0.825 311 E CB 0.797 30.554 29.700 0.095 0.000 1.312 311 E HN 0.474 nan 8.360 nan 0.000 0.452 312 I N -0.100 120.553 120.570 0.139 0.000 4.300 312 I HA 0.189 4.363 4.170 0.007 0.000 0.234 312 I C 0.545 176.702 176.117 0.066 0.000 1.037 312 I CA -0.446 60.929 61.300 0.124 0.000 1.620 312 I CB 0.117 38.145 38.000 0.047 0.000 1.514 312 I HN 0.288 nan 8.210 nan 0.000 0.462 313 K N 1.973 122.392 120.400 0.032 0.000 2.249 313 K HA 0.090 4.414 4.320 0.007 0.000 0.280 313 K C 0.796 177.408 176.600 0.020 0.000 1.033 313 K CA -0.357 55.942 56.287 0.020 0.000 0.946 313 K CB 1.145 33.650 32.500 0.007 0.000 1.005 313 K HN 0.157 nan 8.250 nan 0.000 0.469 314 Q N 0.827 120.637 119.800 0.018 0.000 2.112 314 Q HA -0.202 4.142 4.340 0.007 0.000 0.206 314 Q C 1.990 177.996 176.000 0.011 0.000 0.987 314 Q CA 2.379 58.191 55.803 0.016 0.000 0.858 314 Q CB -0.303 28.442 28.738 0.012 0.000 0.905 314 Q HN 0.788 nan 8.270 nan 0.000 0.420 315 S N 0.413 116.117 115.700 0.006 0.000 2.357 315 S HA -0.071 4.404 4.470 0.007 0.000 0.221 315 S C 0.819 175.419 174.600 -0.000 0.000 1.031 315 S CA 0.182 58.384 58.200 0.002 0.000 0.982 315 S CB -0.247 62.953 63.200 0.000 0.000 0.853 315 S HN 0.182 nan 8.310 nan 0.000 0.458 316 E N 3.228 123.427 120.200 -0.003 0.000 2.438 316 E HA 0.283 4.637 4.350 0.007 0.000 0.261 316 E C -2.262 174.333 176.600 -0.008 0.000 1.103 316 E CA -1.457 54.937 56.400 -0.010 0.000 0.959 316 E CB -0.720 28.969 29.700 -0.018 0.000 0.958 316 E HN 0.302 nan 8.360 nan 0.000 0.447 317 P HA 0.075 nan 4.420 nan 0.000 0.275 317 P C -0.525 176.766 177.300 -0.016 0.000 1.266 317 P CA -0.296 62.797 63.100 -0.012 0.000 0.793 317 P CB 0.439 32.130 31.700 -0.015 0.000 1.074 318 E N 1.967 122.163 120.200 -0.007 0.000 2.493 318 E HA 0.014 4.368 4.350 0.007 0.000 0.255 318 E C -1.769 174.803 176.600 -0.047 0.000 0.999 318 E CA -0.971 55.426 56.400 -0.005 0.000 0.934 318 E CB -0.284 29.425 29.700 0.015 0.000 0.940 318 E HN 0.358 nan 8.360 nan 0.000 0.473 319 P HA 0.020 nan 4.420 nan 0.000 0.276 319 P C -0.823 176.355 177.300 -0.205 0.000 1.252 319 P CA -0.414 62.575 63.100 -0.185 0.000 0.802 319 P CB 0.782 32.294 31.700 -0.313 0.000 1.035 320 Q N 0.439 120.123 119.800 -0.195 0.000 2.364 320 Q HA 0.095 4.439 4.340 0.007 0.000 0.267 320 Q C 1.479 177.333 176.000 -0.243 0.000 0.999 320 Q CA -0.035 55.666 55.803 -0.170 0.000 0.886 320 Q CB 0.311 28.967 28.738 -0.137 0.000 1.243 320 Q HN 0.439 nan 8.270 nan 0.000 0.415 321 I N -0.557 119.931 120.570 -0.137 0.000 2.916 321 I HA -0.162 4.013 4.170 0.007 0.000 0.267 321 I C 1.351 177.444 176.117 -0.041 0.000 1.263 321 I CA 0.653 61.941 61.300 -0.020 0.000 1.471 321 I CB -0.197 37.908 38.000 0.175 0.000 1.089 321 I HN 0.514 nan 8.210 nan 0.000 0.468 322 L N 1.728 122.895 121.223 -0.093 0.000 2.456 322 L HA -0.073 4.271 4.340 0.007 0.000 0.224 322 L C 1.429 178.241 176.870 -0.096 0.000 1.148 322 L CA 1.663 56.465 54.840 -0.063 0.000 0.825 322 L CB -0.875 41.179 42.059 -0.009 0.000 0.937 322 L HN 0.183 nan 8.230 nan 0.000 0.450 323 D N -1.330 118.941 120.400 -0.215 0.000 2.347 323 D HA -0.018 4.626 4.640 0.007 0.000 0.213 323 D C 0.262 176.432 176.300 -0.217 0.000 0.985 323 D CA 0.397 54.259 54.000 -0.229 0.000 0.879 323 D CB -0.026 40.589 40.800 -0.307 0.000 0.919 323 D HN 0.139 nan 8.370 nan 0.000 0.526 324 F N 1.357 121.285 119.950 -0.037 0.000 2.443 324 F HA 0.128 4.659 4.527 0.007 0.000 0.353 324 F C 1.909 177.678 175.800 -0.051 0.000 1.101 324 F CA -0.411 57.568 58.000 -0.036 0.000 1.226 324 F CB 0.775 39.754 39.000 -0.034 0.000 1.140 324 F HN -0.200 nan 8.300 nan 0.000 0.557 325 Q N 1.232 121.132 119.800 0.166 0.000 2.096 325 Q HA -0.200 4.144 4.340 0.007 0.000 0.204 325 Q C 1.976 178.015 176.000 0.066 0.000 0.982 325 Q CA 2.412 58.261 55.803 0.078 0.000 0.850 325 Q CB 0.030 28.802 28.738 0.057 0.000 0.901 325 Q HN 0.951 nan 8.270 nan 0.000 0.422 326 T N -1.646 112.950 114.554 0.069 0.000 2.788 326 T HA -0.228 4.126 4.350 0.007 0.000 0.268 326 T C 1.724 176.462 174.700 0.065 0.000 1.044 326 T CA 1.425 63.555 62.100 0.049 0.000 1.139 326 T CB -0.290 68.574 68.868 -0.007 0.000 0.867 326 T HN 0.217 nan 8.240 nan 0.000 0.454 327 Q N 1.210 121.044 119.800 0.057 0.000 2.119 327 Q HA -0.013 4.331 4.340 0.007 0.000 0.201 327 Q C 2.447 178.339 176.000 -0.182 0.000 0.972 327 Q CA 1.524 57.326 55.803 -0.002 0.000 0.847 327 Q CB -0.390 28.386 28.738 0.064 0.000 0.903 327 Q HN 0.713 nan 8.270 nan 0.000 0.433 328 Q N -1.582 118.041 119.800 -0.296 0.000 2.119 328 Q HA -0.163 4.181 4.340 0.007 0.000 0.201 328 Q C 1.534 177.269 176.000 -0.442 0.000 0.972 328 Q CA 1.290 56.621 55.803 -0.785 0.000 0.847 328 Q CB -0.148 28.237 28.738 -0.589 0.000 0.903 328 Q HN 0.459 nan 8.270 nan 0.000 0.433 329 Y N 1.332 121.497 120.300 -0.225 0.000 2.352 329 Y HA -0.160 4.394 4.550 0.007 0.000 0.292 329 Y C 1.639 177.481 175.900 -0.097 0.000 1.136 329 Y CA 1.315 59.358 58.100 -0.095 0.000 1.227 329 Y CB 0.289 38.742 38.460 -0.012 0.000 0.991 329 Y HN -0.086 nan 8.280 nan 0.000 0.545 330 K N -0.695 119.693 120.400 -0.020 0.000 2.116 330 K HA -0.000 4.324 4.320 0.007 0.000 0.203 330 K C 1.699 178.236 176.600 -0.104 0.000 1.052 330 K CA 1.349 57.610 56.287 -0.043 0.000 0.952 330 K CB 0.045 32.554 32.500 0.015 0.000 0.729 330 K HN 0.316 nan 8.250 nan 0.000 0.446 331 L N -0.902 120.245 121.223 -0.126 0.000 2.388 331 L HA 0.131 4.476 4.340 0.007 0.000 0.209 331 L C 2.038 178.994 176.870 0.143 0.000 1.061 331 L CA 0.315 55.145 54.840 -0.017 0.000 0.834 331 L CB -0.190 41.882 42.059 0.022 0.000 1.029 331 L HN 0.089 nan 8.230 nan 0.000 0.473 332 F N 0.960 120.867 119.950 -0.072 0.000 2.186 332 F HA -0.089 4.442 4.527 0.007 0.000 0.299 332 F C -0.196 175.524 175.800 -0.133 0.000 1.090 332 F CA 0.456 58.417 58.000 -0.065 0.000 1.307 332 F CB -1.319 37.658 39.000 -0.039 0.000 1.019 332 F HN 0.132 nan 8.300 nan 0.000 0.489 333 P HA -0.139 nan 4.420 nan 0.000 0.218 333 P C 1.600 178.780 177.300 -0.200 0.000 1.149 333 P CA 1.277 64.145 63.100 -0.386 0.000 0.817 333 P CB -0.018 30.912 31.700 -1.282 0.000 0.785 334 L N -1.430 119.706 121.223 -0.146 0.000 2.156 334 L HA -0.081 4.263 4.340 0.007 0.000 0.208 334 L C 2.388 179.267 176.870 0.015 0.000 1.095 334 L CA 0.847 55.646 54.840 -0.068 0.000 0.770 334 L CB -0.707 41.321 42.059 -0.051 0.000 0.914 334 L HN 0.029 nan 8.230 nan 0.000 0.439 335 L N 0.017 121.303 121.223 0.106 0.000 2.056 335 L HA -0.182 4.162 4.340 0.007 0.000 0.207 335 L C 2.702 179.720 176.870 0.247 0.000 1.078 335 L CA 1.579 56.543 54.840 0.206 0.000 0.749 335 L CB -0.330 41.860 42.059 0.218 0.000 0.901 335 L HN 0.254 nan 8.230 nan 0.000 0.433 336 A N -0.931 122.005 122.820 0.193 0.000 1.972 336 A HA -0.183 4.141 4.320 0.007 0.000 0.219 336 A C 2.151 179.842 177.584 0.179 0.000 1.169 336 A CA 2.107 54.305 52.037 0.269 0.000 0.635 336 A CB -0.779 18.391 19.000 0.283 0.000 0.810 336 A HN 0.478 nan 8.150 nan 0.000 0.446 337 T N 0.132 114.714 114.554 0.047 0.000 2.821 337 T HA 0.055 4.410 4.350 0.007 0.000 0.267 337 T C 2.226 176.580 174.700 -0.577 0.000 1.046 337 T CA 1.290 63.200 62.100 -0.316 0.000 1.139 337 T CB -0.357 68.326 68.868 -0.308 0.000 0.871 337 T HN 0.582 nan 8.240 nan 0.000 0.454 338 A N 0.492 123.157 122.820 -0.257 0.000 1.877 338 A HA -0.091 4.233 4.320 0.007 0.000 0.216 338 A C 2.038 179.526 177.584 -0.160 0.000 1.186 338 A CA 1.406 53.326 52.037 -0.196 0.000 0.620 338 A CB -1.050 17.907 19.000 -0.072 0.000 0.822 338 A HN 0.553 nan 8.150 nan 0.000 0.443 339 Y N -0.154 120.069 120.300 -0.129 0.000 2.200 339 Y HA -0.081 4.474 4.550 0.007 0.000 0.290 339 Y C 2.931 178.374 175.900 -0.761 0.000 1.137 339 Y CA 1.051 58.902 58.100 -0.414 0.000 1.163 339 Y CB -0.397 37.880 38.460 -0.304 0.000 0.988 339 Y HN 0.342 nan 8.280 nan 0.000 0.518 340 A N 0.022 122.537 122.820 -0.509 0.000 1.883 340 A HA -0.208 4.117 4.320 0.007 0.000 0.217 340 A C 2.157 179.669 177.584 -0.121 0.000 1.186 340 A CA 1.620 53.313 52.037 -0.573 0.000 0.624 340 A CB -1.364 17.186 19.000 -0.750 0.000 0.822 340 A HN 0.551 nan 8.150 nan 0.000 0.444 341 F N -1.469 118.323 119.950 -0.263 0.000 2.186 341 F HA -0.210 4.321 4.527 0.007 0.000 0.299 341 F C 2.485 178.136 175.800 -0.248 0.000 1.090 341 F CA 1.188 59.077 58.000 -0.185 0.000 1.307 341 F CB -0.323 38.574 39.000 -0.172 0.000 1.019 341 F HN 0.344 nan 8.300 nan 0.000 0.489 342 H N -0.644 118.304 119.070 -0.203 0.000 2.353 342 H HA -0.138 4.423 4.556 0.007 0.000 0.300 342 H C 1.966 177.164 175.328 -0.216 0.000 1.090 342 H CA 2.203 58.070 56.048 -0.302 0.000 1.327 342 H CB -0.361 29.072 29.762 -0.549 0.000 1.383 342 H HN 0.172 nan 8.280 nan 0.000 0.508 343 F N -1.386 118.578 119.950 0.023 0.000 2.146 343 F HA -0.171 4.361 4.527 0.007 0.000 0.298 343 F C 2.571 178.393 175.800 0.038 0.000 1.096 343 F CA 0.472 58.462 58.000 -0.017 0.000 1.275 343 F CB -0.346 38.550 39.000 -0.173 0.000 1.008 343 F HN 0.007 nan 8.300 nan 0.000 0.480 344 V N 0.159 120.193 119.914 0.200 0.000 2.626 344 V HA -0.177 3.947 4.120 0.007 0.000 0.252 344 V C 2.325 178.532 176.094 0.188 0.000 1.067 344 V CA 2.066 64.478 62.300 0.186 0.000 1.081 344 V CB -0.797 31.105 31.823 0.132 0.000 0.686 344 V HN 0.432 nan 8.190 nan 0.000 0.468 345 G N -0.703 108.156 108.800 0.098 0.000 2.394 345 G HA2 -0.267 3.697 3.960 0.007 0.000 0.215 345 G HA3 -0.267 3.697 3.960 0.007 0.000 0.215 345 G C 1.801 176.744 174.900 0.072 0.000 1.165 345 G CA 1.077 46.206 45.100 0.049 0.000 0.784 345 G HN 0.565 nan 8.290 nan 0.000 0.535 346 R N -0.090 120.480 120.500 0.115 0.000 2.096 346 R HA -0.077 4.268 4.340 0.007 0.000 0.235 346 R C 2.299 178.640 176.300 0.069 0.000 1.127 346 R CA 1.743 57.905 56.100 0.104 0.000 0.968 346 R CB -1.574 28.835 30.300 0.182 0.000 0.861 346 R HN 0.585 nan 8.270 nan 0.000 0.440 347 Y N 0.937 121.250 120.300 0.022 0.000 2.145 347 Y HA -0.166 4.388 4.550 0.007 0.000 0.286 347 Y C 2.348 178.218 175.900 -0.050 0.000 1.145 347 Y CA 2.245 60.340 58.100 -0.008 0.000 1.148 347 Y CB -0.256 38.214 38.460 0.016 0.000 0.981 347 Y HN 0.249 nan 8.280 nan 0.000 0.507 348 M N 0.216 119.737 119.600 -0.131 0.000 2.149 348 M HA -0.237 4.247 4.480 0.007 0.000 0.261 348 M C 2.358 178.445 176.300 -0.354 0.000 1.064 348 M CA 2.106 57.282 55.300 -0.207 0.000 1.102 348 M CB -0.367 32.250 32.600 0.028 0.000 1.369 348 M HN 0.202 nan 8.290 nan 0.000 0.408 349 K N 0.764 120.934 120.400 -0.383 0.000 2.002 349 K HA -0.182 4.142 4.320 0.007 0.000 0.209 349 K C 1.746 177.808 176.600 -0.896 0.000 1.048 349 K CA 1.625 57.412 56.287 -0.833 0.000 0.930 349 K CB -0.031 32.243 32.500 -0.377 0.000 0.714 349 K HN 0.326 nan 8.250 nan 0.000 0.438 350 E N -0.388 119.526 120.200 -0.477 0.000 2.085 350 E HA -0.178 4.177 4.350 0.007 0.000 0.194 350 E C 1.951 178.323 176.600 -0.380 0.000 0.994 350 E CA 1.836 58.026 56.400 -0.351 0.000 0.801 350 E CB -0.070 29.504 29.700 -0.210 0.000 0.743 350 E HN 0.405 nan 8.360 nan 0.000 0.453 351 T N 0.620 114.878 114.554 -0.493 0.000 2.708 351 T HA -0.195 4.159 4.350 0.007 0.000 0.266 351 T C 1.829 176.411 174.700 -0.196 0.000 1.037 351 T CA 1.653 63.522 62.100 -0.385 0.000 1.146 351 T CB -0.475 68.072 68.868 -0.535 0.000 0.865 351 T HN 0.474 nan 8.240 nan 0.000 0.435 352 Y N 0.989 121.193 120.300 -0.161 0.000 2.293 352 Y HA 0.133 4.687 4.550 0.007 0.000 0.291 352 Y C 2.075 177.921 175.900 -0.090 0.000 1.137 352 Y CA 0.404 58.433 58.100 -0.117 0.000 1.202 352 Y CB -0.763 37.640 38.460 -0.095 0.000 0.990 352 Y HN 0.059 nan 8.280 nan 0.000 0.537 353 L N 0.540 121.771 121.223 0.014 0.000 2.046 353 L HA -0.155 4.190 4.340 0.007 0.000 0.208 353 L C 3.002 179.880 176.870 0.013 0.000 1.077 353 L CA 1.697 56.577 54.840 0.067 0.000 0.747 353 L CB -0.517 41.490 42.059 -0.087 0.000 0.896 353 L HN 0.256 nan 8.230 nan 0.000 0.432 354 R N 0.411 120.884 120.500 -0.046 0.000 2.062 354 R HA -0.152 4.192 4.340 0.007 0.000 0.231 354 R C 2.296 178.587 176.300 -0.015 0.000 1.136 354 R CA 1.333 57.412 56.100 -0.034 0.000 0.948 354 R CB -0.014 30.253 30.300 -0.055 0.000 0.845 354 R HN 0.164 nan 8.270 nan 0.000 0.430 355 I N 1.957 122.516 120.570 -0.018 0.000 2.286 355 I HA -0.234 3.940 4.170 0.007 0.000 0.248 355 I C 1.716 177.826 176.117 -0.010 0.000 1.115 355 I CA 1.225 62.514 61.300 -0.018 0.000 1.392 355 I CB -1.593 36.385 38.000 -0.037 0.000 1.065 355 I HN 0.226 nan 8.210 nan 0.000 0.418 356 N N 1.023 119.731 118.700 0.013 0.000 2.069 356 N HA -0.236 4.508 4.740 0.007 0.000 0.191 356 N C 1.855 177.365 175.510 0.001 0.000 1.031 356 N CA 1.328 54.383 53.050 0.008 0.000 0.852 356 N CB -0.330 38.180 38.487 0.039 0.000 1.018 356 N HN 0.476 nan 8.380 nan 0.000 0.423 357 E N 0.172 120.375 120.200 0.006 0.000 2.153 357 E HA -0.106 4.249 4.350 0.007 0.000 0.194 357 E C 1.377 177.975 176.600 -0.003 0.000 0.988 357 E CA 1.000 57.400 56.400 0.001 0.000 0.811 357 E CB 0.111 29.811 29.700 0.001 0.000 0.746 357 E HN 0.240 nan 8.360 nan 0.000 0.466 358 S N 0.699 116.396 115.700 -0.005 0.000 2.357 358 S HA -0.098 4.376 4.470 0.007 0.000 0.221 358 S C 1.950 176.546 174.600 -0.007 0.000 1.031 358 S CA 0.824 59.021 58.200 -0.005 0.000 0.982 358 S CB -0.133 63.064 63.200 -0.005 0.000 0.853 358 S HN 0.283 nan 8.310 nan 0.000 0.458 359 I N 2.225 122.787 120.570 -0.013 0.000 2.145 359 I HA -0.206 3.968 4.170 0.007 0.000 0.244 359 I C 2.667 178.776 176.117 -0.013 0.000 1.075 359 I CA 1.773 63.063 61.300 -0.016 0.000 1.332 359 I CB -2.178 35.807 38.000 -0.024 0.000 1.033 359 I HN 0.371 nan 8.210 nan 0.000 0.410 360 G N 0.153 108.946 108.800 -0.011 0.000 2.462 360 G HA2 -0.234 3.730 3.960 0.007 0.000 0.220 360 G HA3 -0.234 3.730 3.960 0.007 0.000 0.220 360 G C 1.442 176.337 174.900 -0.008 0.000 1.121 360 G CA 0.265 45.359 45.100 -0.010 0.000 0.758 360 G HN 0.529 nan 8.290 nan 0.000 0.559 361 Q N -0.369 119.428 119.800 -0.006 0.000 2.280 361 Q HA 0.295 4.639 4.340 0.007 0.000 0.202 361 Q C 1.600 177.598 176.000 -0.003 0.000 0.903 361 Q CA 0.232 56.033 55.803 -0.004 0.000 0.948 361 Q CB 0.497 29.234 28.738 -0.002 0.000 1.058 361 Q HN 0.487 nan 8.270 nan 0.000 0.493 362 G N 1.972 110.769 108.800 -0.005 0.000 2.176 362 G HA2 -0.246 3.718 3.960 0.007 0.000 0.253 362 G HA3 -0.246 3.718 3.960 0.007 0.000 0.253 362 G C -0.227 174.672 174.900 -0.001 0.000 0.979 362 G CA 0.254 45.352 45.100 -0.004 0.000 0.641 362 G HN 0.399 nan 8.290 nan 0.000 0.530 363 D N 0.388 120.787 120.400 -0.001 0.000 2.428 363 D HA 0.528 5.172 4.640 0.007 0.000 0.221 363 D C 0.902 177.203 176.300 0.001 0.000 1.123 363 D CA -0.599 53.403 54.000 0.003 0.000 0.869 363 D CB 0.502 41.305 40.800 0.005 0.000 1.032 363 D HN 0.014 nan 8.370 nan 0.000 0.506 364 L N 2.961 124.187 121.223 0.005 0.000 2.872 364 L HA 0.132 4.476 4.340 0.007 0.000 0.245 364 L C 2.072 178.952 176.870 0.016 0.000 1.211 364 L CA -0.016 54.826 54.840 0.003 0.000 1.013 364 L CB -0.094 41.969 42.059 0.006 0.000 1.326 364 L HN 0.379 nan 8.230 nan 0.000 0.525 365 S N -1.193 114.520 115.700 0.021 0.000 2.419 365 S HA -0.131 4.343 4.470 0.007 0.000 0.233 365 S C 1.364 175.994 174.600 0.050 0.000 1.016 365 S CA 1.034 59.257 58.200 0.038 0.000 0.974 365 S CB -0.158 63.063 63.200 0.036 0.000 0.786 365 S HN 0.595 nan 8.310 nan 0.000 0.492 366 E N 0.120 120.336 120.200 0.027 0.000 2.501 366 E HA 0.271 4.625 4.350 0.007 0.000 0.201 366 E C 1.276 177.855 176.600 -0.036 0.000 1.016 366 E CA -0.209 56.202 56.400 0.019 0.000 0.920 366 E CB 0.146 29.854 29.700 0.013 0.000 1.023 366 E HN 0.341 nan 8.360 nan 0.000 0.474 367 L N 1.758 122.956 121.223 -0.043 0.000 2.093 367 L HA -0.011 4.333 4.340 0.007 0.000 0.208 367 L C -1.011 175.790 176.870 -0.116 0.000 1.085 367 L CA 1.861 56.626 54.840 -0.124 0.000 0.755 367 L CB -0.560 41.453 42.059 -0.077 0.000 0.904 367 L HN -0.010 nan 8.230 nan 0.000 0.435 368 P HA -0.172 nan 4.420 nan 0.000 0.217 368 P C 1.393 178.526 177.300 -0.278 0.000 1.151 368 P CA 1.321 64.456 63.100 0.060 0.000 0.828 368 P CB 0.055 31.893 31.700 0.229 0.000 0.788 369 E N -0.507 119.471 120.200 -0.370 0.000 2.106 369 E HA -0.169 4.185 4.350 0.007 0.000 0.192 369 E C 1.840 178.199 176.600 -0.403 0.000 0.984 369 E CA 0.590 56.538 56.400 -0.754 0.000 0.806 369 E CB -0.466 29.097 29.700 -0.229 0.000 0.750 369 E HN 0.008 nan 8.360 nan 0.000 0.458 370 L N 1.071 122.150 121.223 -0.239 0.000 2.046 370 L HA -0.202 4.143 4.340 0.007 0.000 0.208 370 L C 2.205 178.980 176.870 -0.159 0.000 1.077 370 L CA 1.852 56.580 54.840 -0.185 0.000 0.747 370 L CB -0.533 41.393 42.059 -0.222 0.000 0.896 370 L HN 0.234 nan 8.230 nan 0.000 0.432 371 H N -0.514 118.481 119.070 -0.124 0.000 2.357 371 H HA 0.017 4.578 4.556 0.007 0.000 0.301 371 H C 2.155 177.422 175.328 -0.101 0.000 1.082 371 H CA 1.384 57.378 56.048 -0.090 0.000 1.342 371 H CB -0.452 29.267 29.762 -0.072 0.000 1.389 371 H HN 0.510 nan 8.280 nan 0.000 0.511 372 A N 0.951 123.717 122.820 -0.090 0.000 1.873 372 A HA -0.114 4.210 4.320 0.007 0.000 0.215 372 A C 2.535 180.105 177.584 -0.023 0.000 1.186 372 A CA 1.336 53.303 52.037 -0.117 0.000 0.616 372 A CB -0.822 17.907 19.000 -0.453 0.000 0.823 372 A HN 0.295 nan 8.150 nan 0.000 0.442 373 L N -0.694 120.498 121.223 -0.052 0.000 2.046 373 L HA -0.097 4.247 4.340 0.007 0.000 0.208 373 L C 2.529 179.453 176.870 0.090 0.000 1.077 373 L CA 2.702 57.593 54.840 0.085 0.000 0.747 373 L CB -0.902 41.223 42.059 0.110 0.000 0.896 373 L HN 0.374 nan 8.230 nan 0.000 0.432 374 T N -1.267 113.322 114.554 0.058 0.000 2.821 374 T HA -0.104 4.251 4.350 0.007 0.000 0.267 374 T C 1.788 176.528 174.700 0.067 0.000 1.046 374 T CA 1.242 63.383 62.100 0.069 0.000 1.139 374 T CB -0.182 68.724 68.868 0.064 0.000 0.871 374 T HN 0.536 nan 8.240 nan 0.000 0.454 375 A N 0.461 123.322 122.820 0.068 0.000 1.897 375 A HA 0.268 4.592 4.320 0.007 0.000 0.215 375 A C 2.562 180.182 177.584 0.060 0.000 1.181 375 A CA 1.666 53.736 52.037 0.055 0.000 0.620 375 A CB -1.259 17.776 19.000 0.059 0.000 0.821 375 A HN 0.541 nan 8.150 nan 0.000 0.443 376 G N -0.094 108.767 108.800 0.102 0.000 2.421 376 G HA2 -0.153 3.811 3.960 0.007 0.000 0.216 376 G HA3 -0.153 3.811 3.960 0.007 0.000 0.216 376 G C 1.533 176.519 174.900 0.144 0.000 1.171 376 G CA 0.994 46.180 45.100 0.142 0.000 0.775 376 G HN 0.402 nan 8.290 nan 0.000 0.543 377 L N 0.190 121.485 121.223 0.119 0.000 2.141 377 L HA -0.039 4.306 4.340 0.007 0.000 0.209 377 L C 2.881 179.782 176.870 0.051 0.000 1.094 377 L CA 1.026 55.931 54.840 0.108 0.000 0.763 377 L CB -0.304 41.802 42.059 0.078 0.000 0.908 377 L HN 0.179 nan 8.230 nan 0.000 0.437 378 K N 0.992 121.406 120.400 0.022 0.000 2.026 378 K HA -0.172 4.153 4.320 0.007 0.000 0.208 378 K C 2.030 178.577 176.600 -0.089 0.000 1.048 378 K CA 1.702 57.971 56.287 -0.030 0.000 0.929 378 K CB -0.066 32.423 32.500 -0.018 0.000 0.713 378 K HN 0.242 nan 8.250 nan 0.000 0.439 379 A N 0.620 123.374 122.820 -0.111 0.000 1.898 379 A HA -0.135 4.189 4.320 0.007 0.000 0.216 379 A C 2.127 179.658 177.584 -0.088 0.000 1.181 379 A CA 1.228 53.082 52.037 -0.305 0.000 0.620 379 A CB -0.806 17.974 19.000 -0.366 0.000 0.819 379 A HN 0.431 nan 8.150 nan 0.000 0.442 380 F N 1.924 121.867 119.950 -0.012 0.000 2.075 380 F HA -0.205 4.326 4.527 0.008 0.000 0.297 380 F C 2.795 178.626 175.800 0.052 0.000 1.113 380 F CA 2.569 60.641 58.000 0.119 0.000 1.218 380 F CB -0.632 38.428 39.000 0.101 0.000 0.984 380 F HN 0.344 nan 8.300 nan 0.000 0.472 381 T N -2.868 111.572 114.554 -0.191 0.000 2.857 381 T HA -0.149 4.205 4.350 0.007 0.000 0.266 381 T C 2.005 176.644 174.700 -0.103 0.000 1.048 381 T CA 1.627 63.359 62.100 -0.613 0.000 1.139 381 T CB -1.356 66.943 68.868 -0.948 0.000 0.874 381 T HN 0.450 nan 8.240 nan 0.000 0.455 382 T N -1.950 112.614 114.554 0.017 0.000 2.777 382 T HA -0.084 4.270 4.350 0.007 0.000 0.266 382 T C 1.732 176.627 174.700 0.324 0.000 1.040 382 T CA 0.574 62.819 62.100 0.242 0.000 1.141 382 T CB -0.756 68.094 68.868 -0.030 0.000 0.868 382 T HN 0.385 nan 8.240 nan 0.000 0.444 383 W N 2.284 123.623 121.300 0.064 0.000 2.358 383 W HA 0.009 4.673 4.660 0.007 0.000 0.303 383 W C 2.716 179.272 176.519 0.062 0.000 1.208 383 W CA 1.095 58.473 57.345 0.056 0.000 1.274 383 W CB -1.342 28.127 29.460 0.015 0.000 1.138 383 W HN 0.322 nan 8.180 nan 0.000 0.515 384 T N 0.379 115.071 114.554 0.230 0.000 2.701 384 T HA -0.123 4.231 4.350 0.007 0.000 0.263 384 T C 2.018 176.838 174.700 0.199 0.000 1.040 384 T CA 2.180 64.369 62.100 0.148 0.000 1.147 384 T CB -0.775 68.150 68.868 0.095 0.000 0.865 384 T HN 0.094 nan 8.240 nan 0.000 0.426 385 A N 1.728 124.707 122.820 0.265 0.000 1.933 385 A HA -0.168 4.156 4.320 0.007 0.000 0.218 385 A C 2.141 179.767 177.584 0.070 0.000 1.175 385 A CA 2.078 54.164 52.037 0.081 0.000 0.628 385 A CB -0.964 17.979 19.000 -0.094 0.000 0.814 385 A HN 0.533 nan 8.150 nan 0.000 0.444 386 N N 0.212 119.105 118.700 0.322 0.000 2.025 386 N HA -0.127 4.617 4.740 0.007 0.000 0.194 386 N C 1.775 177.508 175.510 0.371 0.000 1.044 386 N CA 2.252 55.589 53.050 0.479 0.000 0.851 386 N CB -0.374 38.421 38.487 0.514 0.000 1.036 386 N HN 0.352 nan 8.380 nan 0.000 0.422 387 A N -0.525 122.442 122.820 0.246 0.000 1.933 387 A HA 0.045 4.369 4.320 0.007 0.000 0.218 387 A C 2.276 179.907 177.584 0.077 0.000 1.175 387 A CA 1.713 53.835 52.037 0.141 0.000 0.628 387 A CB -1.348 17.711 19.000 0.098 0.000 0.814 387 A HN 0.483 nan 8.150 nan 0.000 0.444 388 G N -0.058 108.785 108.800 0.072 0.000 2.432 388 G HA2 -0.126 3.838 3.960 0.007 0.000 0.219 388 G HA3 -0.126 3.838 3.960 0.007 0.000 0.219 388 G C 1.355 176.252 174.900 -0.004 0.000 1.135 388 G CA 1.024 46.135 45.100 0.019 0.000 0.767 388 G HN 0.377 nan 8.290 nan 0.000 0.550 389 I N 0.979 121.559 120.570 0.016 0.000 2.286 389 I HA -0.060 4.114 4.170 0.007 0.000 0.248 389 I C 2.521 178.603 176.117 -0.059 0.000 1.115 389 I CA 0.956 62.259 61.300 0.005 0.000 1.392 389 I CB -0.739 37.343 38.000 0.136 0.000 1.065 389 I HN 0.174 nan 8.210 nan 0.000 0.418 390 E N 0.580 120.697 120.200 -0.138 0.000 2.152 390 E HA -0.162 4.193 4.350 0.007 0.000 0.192 390 E C 2.027 178.568 176.600 -0.099 0.000 0.983 390 E CA 0.630 56.888 56.400 -0.236 0.000 0.818 390 E CB 0.030 29.525 29.700 -0.343 0.000 0.758 390 E HN 0.429 nan 8.360 nan 0.000 0.467 391 E N 0.277 120.449 120.200 -0.046 0.000 2.077 391 E HA -0.133 4.221 4.350 0.007 0.000 0.193 391 E C 2.270 178.865 176.600 -0.008 0.000 0.989 391 E CA 0.541 56.933 56.400 -0.014 0.000 0.800 391 E CB -0.520 29.183 29.700 0.004 0.000 0.746 391 E HN 0.244 nan 8.360 nan 0.000 0.452 392 C N 0.768 120.060 119.300 -0.014 0.000 2.413 392 C HA -0.118 4.346 4.460 0.007 0.000 0.276 392 C C 2.812 177.802 174.990 -0.001 0.000 1.248 392 C CA 0.900 59.919 59.018 0.001 0.000 1.742 392 C CB -0.878 26.858 27.740 -0.006 0.000 2.017 392 C HN 0.434 nan 8.230 nan 0.000 0.481 393 R N 0.562 121.044 120.500 -0.030 0.000 2.062 393 R HA -0.083 4.261 4.340 0.007 0.000 0.231 393 R C 2.175 178.476 176.300 0.002 0.000 1.136 393 R CA 1.663 57.744 56.100 -0.032 0.000 0.948 393 R CB -0.348 29.912 30.300 -0.067 0.000 0.845 393 R HN 0.446 nan 8.270 nan 0.000 0.430 394 M N 0.195 119.797 119.600 0.003 0.000 2.374 394 M HA -0.047 4.437 4.480 0.007 0.000 0.264 394 M C 2.165 178.493 176.300 0.048 0.000 1.067 394 M CA 1.346 56.662 55.300 0.026 0.000 1.103 394 M CB -0.021 32.587 32.600 0.013 0.000 1.402 394 M HN 0.322 nan 8.290 nan 0.000 0.444 395 A N -1.026 121.825 122.820 0.051 0.000 2.168 395 A HA -0.086 4.238 4.320 0.007 0.000 0.215 395 A C 1.907 179.573 177.584 0.136 0.000 1.152 395 A CA 0.774 52.856 52.037 0.076 0.000 0.716 395 A CB -0.763 18.274 19.000 0.061 0.000 0.794 395 A HN 0.594 nan 8.150 nan 0.000 0.465 396 C N -0.836 118.548 119.300 0.141 0.000 2.697 396 C HA 0.483 4.947 4.460 0.007 0.000 0.267 396 C C 1.697 176.836 174.990 0.249 0.000 1.278 396 C CA 0.048 59.204 59.018 0.229 0.000 1.708 396 C CB -1.820 25.928 27.740 0.014 0.000 1.860 396 C HN 1.007 nan 8.230 nan 0.000 0.589 397 G N 0.678 109.580 108.800 0.171 0.000 2.698 397 G HA2 -0.044 3.920 3.960 0.007 0.000 0.233 397 G HA3 -0.044 3.920 3.960 0.007 0.000 0.233 397 G C 0.826 175.798 174.900 0.120 0.000 1.352 397 G CA -0.131 45.061 45.100 0.155 0.000 0.879 397 G HN 0.574 nan 8.290 nan 0.000 0.567 398 G N -1.704 107.148 108.800 0.088 0.000 2.469 398 G HA2 -0.169 3.795 3.960 0.007 0.000 0.220 398 G HA3 -0.169 3.795 3.960 0.007 0.000 0.220 398 G C 1.330 176.244 174.900 0.022 0.000 1.136 398 G CA 1.925 47.033 45.100 0.013 0.000 0.759 398 G HN 0.998 nan 8.290 nan 0.000 0.562 399 H N 0.093 119.193 119.070 0.050 0.000 2.460 399 H HA -0.033 4.528 4.556 0.008 0.000 0.297 399 H C 2.751 178.020 175.328 -0.098 0.000 1.103 399 H CA 1.217 57.254 56.048 -0.019 0.000 1.292 399 H CB -0.122 29.598 29.762 -0.070 0.000 1.376 399 H HN 0.382 nan 8.280 nan 0.000 0.531 400 G N -0.800 108.017 108.800 0.028 0.000 2.443 400 G HA2 -0.319 3.645 3.960 0.007 0.000 0.219 400 G HA3 -0.319 3.645 3.960 0.007 0.000 0.219 400 G C 1.441 176.338 174.900 -0.005 0.000 1.131 400 G CA 0.587 45.665 45.100 -0.037 0.000 0.775 400 G HN 0.479 nan 8.290 nan 0.000 0.547 401 Y N 1.576 121.827 120.300 -0.081 0.000 2.352 401 Y HA 0.129 4.683 4.550 0.007 0.000 0.292 401 Y C 1.893 177.722 175.900 -0.117 0.000 1.136 401 Y CA 0.567 58.615 58.100 -0.086 0.000 1.227 401 Y CB -0.104 38.322 38.460 -0.055 0.000 0.991 401 Y HN 0.172 nan 8.280 nan 0.000 0.545 402 S N -0.249 115.450 115.700 -0.001 0.000 2.565 402 S HA 0.001 4.475 4.470 0.007 0.000 0.276 402 S C 1.008 175.510 174.600 -0.163 0.000 1.326 402 S CA -0.567 57.608 58.200 -0.042 0.000 1.045 402 S CB 0.314 63.527 63.200 0.021 0.000 0.918 402 S HN 0.474 nan 8.310 nan 0.000 0.505 403 H N 2.770 121.845 119.070 0.009 0.000 2.560 403 H HA -0.030 4.530 4.556 0.007 0.000 0.283 403 H C 2.218 177.366 175.328 -0.300 0.000 1.028 403 H CA 1.450 57.492 56.048 -0.010 0.000 1.221 403 H CB -0.267 29.647 29.762 0.254 0.000 1.363 403 H HN 0.749 nan 8.280 nan 0.000 0.594 404 S N 0.038 115.338 115.700 -0.665 0.000 2.474 404 S HA -0.124 4.350 4.470 0.007 0.000 0.235 404 S C 2.276 176.571 174.600 -0.509 0.000 0.997 404 S CA 0.860 58.401 58.200 -1.099 0.000 0.949 404 S CB -0.206 62.241 63.200 -1.256 0.000 0.766 404 S HN 0.446 nan 8.310 nan 0.000 0.517 405 S N 0.755 116.262 115.700 -0.322 0.000 2.446 405 S HA 0.352 4.826 4.470 0.007 0.000 0.225 405 S C 1.907 176.406 174.600 -0.167 0.000 1.016 405 S CA 0.777 58.829 58.200 -0.247 0.000 0.943 405 S CB -0.965 62.107 63.200 -0.213 0.000 0.786 405 S HN 1.436 nan 8.310 nan 0.000 0.508 406 G N 1.347 110.078 108.800 -0.114 0.000 2.189 406 G HA2 -0.284 3.681 3.960 0.007 0.000 0.267 406 G HA3 -0.284 3.681 3.960 0.007 0.000 0.267 406 G C 0.686 175.563 174.900 -0.038 0.000 0.975 406 G CA 0.605 45.681 45.100 -0.041 0.000 0.644 406 G HN 0.589 nan 8.290 nan 0.000 0.537 407 I N 0.860 121.392 120.570 -0.064 0.000 2.500 407 I HA -0.021 4.153 4.170 0.007 0.000 0.252 407 I C 0.098 176.205 176.117 -0.015 0.000 1.142 407 I CA 0.921 62.190 61.300 -0.052 0.000 1.451 407 I CB -0.701 37.260 38.000 -0.065 0.000 1.093 407 I HN 0.116 nan 8.210 nan 0.000 0.430 408 P HA -0.165 nan 4.420 nan 0.000 0.217 408 P C 1.324 178.651 177.300 0.044 0.000 1.150 408 P CA 1.449 64.530 63.100 -0.032 0.000 0.832 408 P CB -0.172 31.381 31.700 -0.245 0.000 0.787 409 N N -0.159 118.593 118.700 0.087 0.000 2.142 409 N HA -0.120 4.624 4.740 0.007 0.000 0.186 409 N C 1.709 177.160 175.510 -0.098 0.000 1.023 409 N CA 1.078 54.127 53.050 -0.003 0.000 0.852 409 N CB -0.305 38.170 38.487 -0.020 0.000 0.998 409 N HN 0.060 nan 8.380 nan 0.000 0.424 410 I N 0.307 120.839 120.570 -0.062 0.000 2.163 410 I HA -0.299 3.876 4.170 0.007 0.000 0.243 410 I C 2.345 178.473 176.117 0.019 0.000 1.085 410 I CA 1.187 62.451 61.300 -0.060 0.000 1.347 410 I CB -0.531 37.426 38.000 -0.070 0.000 1.044 410 I HN 0.208 nan 8.210 nan 0.000 0.408 411 Y N 0.971 121.226 120.300 -0.075 0.000 2.070 411 Y HA -0.258 4.296 4.550 0.007 0.000 0.280 411 Y C 2.543 178.380 175.900 -0.106 0.000 1.148 411 Y CA 1.627 59.702 58.100 -0.042 0.000 1.125 411 Y CB -0.686 37.737 38.460 -0.063 0.000 0.975 411 Y HN -0.109 nan 8.280 nan 0.000 0.492 412 V N -0.501 119.215 119.914 -0.330 0.000 2.490 412 V HA -0.297 3.827 4.120 0.007 0.000 0.250 412 V C 2.105 178.027 176.094 -0.287 0.000 1.061 412 V CA 2.659 64.607 62.300 -0.586 0.000 1.064 412 V CB -0.691 30.810 31.823 -0.536 0.000 0.670 412 V HN 0.627 nan 8.190 nan 0.000 0.461 413 T N -0.608 113.862 114.554 -0.139 0.000 2.851 413 T HA -0.106 4.248 4.350 0.007 0.000 0.262 413 T C 1.513 176.258 174.700 0.075 0.000 1.043 413 T CA 1.777 63.882 62.100 0.007 0.000 1.140 413 T CB -0.257 68.544 68.868 -0.110 0.000 0.872 413 T HN 0.602 nan 8.240 nan 0.000 0.446 414 F N 1.310 121.179 119.950 -0.135 0.000 2.335 414 F HA 0.066 4.597 4.527 0.007 0.000 0.296 414 F C 2.563 178.221 175.800 -0.237 0.000 1.091 414 F CA 1.070 58.993 58.000 -0.128 0.000 1.399 414 F CB -0.579 38.355 39.000 -0.110 0.000 1.067 414 F HN 0.021 nan 8.300 nan 0.000 0.520 415 T N 1.876 116.166 114.554 -0.440 0.000 2.778 415 T HA -0.102 4.252 4.350 0.007 0.000 0.269 415 T C -0.491 173.829 174.700 -0.633 0.000 1.050 415 T CA 1.751 63.517 62.100 -0.557 0.000 1.137 415 T CB -1.171 67.318 68.868 -0.631 0.000 0.860 415 T HN 0.247 nan 8.240 nan 0.000 0.468 416 P HA 0.071 nan 4.420 nan 0.000 0.222 416 P C 1.292 177.699 177.300 -1.488 0.000 1.147 416 P CA 1.048 63.603 63.100 -0.909 0.000 0.790 416 P CB -0.281 30.907 31.700 -0.853 0.000 0.780 417 A N -0.317 121.648 122.820 -1.425 0.000 2.139 417 A HA -0.197 4.127 4.320 0.007 0.000 0.221 417 A C 2.294 179.390 177.584 -0.813 0.000 1.159 417 A CA 1.567 52.872 52.037 -1.220 0.000 0.662 417 A CB -1.798 16.611 19.000 -0.984 0.000 0.796 417 A HN 0.281 nan 8.150 nan 0.000 0.463 418 C N -1.500 117.376 119.300 -0.707 0.000 2.514 418 C HA 0.069 4.533 4.460 0.007 0.000 0.271 418 C C 2.914 177.669 174.990 -0.391 0.000 1.399 418 C CA 1.313 60.059 59.018 -0.454 0.000 1.765 418 C CB -0.990 26.617 27.740 -0.221 0.000 1.893 418 C HN 0.828 nan 8.230 nan 0.000 0.531 419 T N -0.884 113.394 114.554 -0.460 0.000 3.026 419 T HA 0.206 4.561 4.350 0.007 0.000 0.245 419 T C 0.482 175.052 174.700 -0.217 0.000 1.004 419 T CA 0.014 61.931 62.100 -0.305 0.000 1.069 419 T CB -0.214 68.488 68.868 -0.276 0.000 1.005 419 T HN 0.234 nan 8.240 nan 0.000 0.472 420 F N 1.837 121.639 119.950 -0.246 0.000 2.375 420 F HA 0.721 5.253 4.527 0.007 0.000 0.313 420 F C 0.453 176.169 175.800 -0.140 0.000 1.176 420 F CA -1.862 56.015 58.000 -0.204 0.000 1.142 420 F CB -0.149 38.713 39.000 -0.230 0.000 1.275 420 F HN 0.086 nan 8.300 nan 0.000 0.544 421 E N -0.003 120.333 120.200 0.226 0.000 2.416 421 E HA -0.072 4.282 4.350 0.007 0.000 0.249 421 E C 0.317 176.954 176.600 0.061 0.000 1.124 421 E CA 1.320 57.786 56.400 0.110 0.000 0.732 421 E CB -1.929 27.857 29.700 0.143 0.000 1.286 421 E HN 1.722 nan 8.360 nan 0.000 0.394 422 G N 0.598 109.419 108.800 0.035 0.000 3.391 422 G HA2 -0.168 3.796 3.960 0.007 0.000 0.683 422 G HA3 -0.168 3.796 3.960 0.007 0.000 0.683 422 G C -0.446 174.424 174.900 -0.050 0.000 1.071 422 G CA -0.101 44.999 45.100 -0.001 0.000 0.904 422 G HN 0.168 nan 8.290 nan 0.000 0.452 423 E N 2.335 122.505 120.200 -0.049 0.000 2.417 423 E HA 0.029 4.383 4.350 0.007 0.000 0.261 423 E C 1.648 178.160 176.600 -0.148 0.000 1.000 423 E CA -0.236 56.110 56.400 -0.090 0.000 0.919 423 E CB 0.330 30.011 29.700 -0.031 0.000 0.955 423 E HN 0.431 nan 8.360 nan 0.000 0.455 424 N N 3.002 121.510 118.700 -0.321 0.000 2.073 424 N HA -0.204 4.540 4.740 0.007 0.000 0.199 424 N C 1.434 176.708 175.510 -0.393 0.000 1.023 424 N CA 2.344 55.021 53.050 -0.622 0.000 0.880 424 N CB -0.545 37.012 38.487 -1.550 0.000 1.052 424 N HN 0.470 nan 8.380 nan 0.000 0.449 425 T N 0.590 115.109 114.554 -0.058 0.000 2.788 425 T HA -0.046 4.309 4.350 0.007 0.000 0.268 425 T C 2.094 176.861 174.700 0.111 0.000 1.044 425 T CA 0.941 63.154 62.100 0.187 0.000 1.139 425 T CB -0.318 68.716 68.868 0.275 0.000 0.867 425 T HN 0.014 nan 8.240 nan 0.000 0.454 426 V N 1.633 121.587 119.914 0.065 0.000 2.343 426 V HA -0.160 3.965 4.120 0.007 0.000 0.247 426 V C 2.578 178.717 176.094 0.074 0.000 1.051 426 V CA 1.270 63.619 62.300 0.082 0.000 1.036 426 V CB -0.557 31.303 31.823 0.061 0.000 0.654 426 V HN 0.434 nan 8.190 nan 0.000 0.451 427 M N -1.258 118.351 119.600 0.016 0.000 2.086 427 M HA -0.146 4.338 4.480 0.007 0.000 0.261 427 M C 2.270 178.613 176.300 0.072 0.000 1.067 427 M CA 1.808 57.119 55.300 0.018 0.000 1.116 427 M CB -0.955 31.614 32.600 -0.052 0.000 1.348 427 M HN 0.279 nan 8.290 nan 0.000 0.407 428 M N -0.354 119.292 119.600 0.076 0.000 2.202 428 M HA -0.156 4.328 4.480 0.007 0.000 0.262 428 M C 2.150 178.564 176.300 0.190 0.000 1.063 428 M CA 1.271 56.664 55.300 0.155 0.000 1.097 428 M CB -1.253 31.476 32.600 0.215 0.000 1.382 428 M HN 0.191 nan 8.290 nan 0.000 0.413 429 L N 0.273 121.613 121.223 0.196 0.000 2.093 429 L HA -0.159 4.185 4.340 0.007 0.000 0.208 429 L C 2.416 179.482 176.870 0.327 0.000 1.085 429 L CA 1.725 56.734 54.840 0.282 0.000 0.755 429 L CB -0.956 41.283 42.059 0.299 0.000 0.904 429 L HN 0.387 nan 8.230 nan 0.000 0.435 430 Q N -1.619 118.311 119.800 0.217 0.000 2.079 430 Q HA -0.167 4.177 4.340 0.007 0.000 0.200 430 Q C 2.005 178.135 176.000 0.217 0.000 0.974 430 Q CA 1.944 57.855 55.803 0.179 0.000 0.840 430 Q CB -0.207 28.593 28.738 0.104 0.000 0.898 430 Q HN 0.451 nan 8.270 nan 0.000 0.430 431 T N 0.961 115.641 114.554 0.210 0.000 2.788 431 T HA -0.157 4.197 4.350 0.007 0.000 0.268 431 T C 1.873 176.752 174.700 0.298 0.000 1.044 431 T CA 1.231 63.475 62.100 0.240 0.000 1.139 431 T CB -0.232 68.768 68.868 0.220 0.000 0.867 431 T HN 0.387 nan 8.240 nan 0.000 0.454 432 A N 1.244 124.235 122.820 0.285 0.000 1.972 432 A HA -0.055 4.270 4.320 0.007 0.000 0.219 432 A C 2.290 180.107 177.584 0.389 0.000 1.169 432 A CA 1.599 53.805 52.037 0.282 0.000 0.635 432 A CB -0.483 18.645 19.000 0.213 0.000 0.810 432 A HN 0.339 nan 8.150 nan 0.000 0.446 433 R N -1.571 119.196 120.500 0.445 0.000 2.081 433 R HA -0.109 4.235 4.340 0.007 0.000 0.235 433 R C 1.843 178.280 176.300 0.228 0.000 1.131 433 R CA 1.799 58.085 56.100 0.309 0.000 0.960 433 R CB -0.491 29.875 30.300 0.110 0.000 0.856 433 R HN 0.587 nan 8.270 nan 0.000 0.436 434 F N 0.540 120.555 119.950 0.109 0.000 2.113 434 F HA -0.096 4.435 4.527 0.007 0.000 0.297 434 F C 1.558 177.392 175.800 0.058 0.000 1.103 434 F CA 1.376 59.418 58.000 0.070 0.000 1.248 434 F CB -0.268 38.770 39.000 0.063 0.000 0.999 434 F HN -0.050 nan 8.300 nan 0.000 0.475 435 L N -0.333 120.901 121.223 0.019 0.000 2.042 435 L HA -0.277 4.067 4.340 0.007 0.000 0.210 435 L C 2.527 179.339 176.870 -0.097 0.000 1.076 435 L CA 1.117 55.877 54.840 -0.132 0.000 0.749 435 L CB -0.694 41.381 42.059 0.027 0.000 0.893 435 L HN 0.241 nan 8.230 nan 0.000 0.432 436 M N -0.399 119.217 119.600 0.028 0.000 2.175 436 M HA -0.197 4.287 4.480 0.007 0.000 0.264 436 M C 2.233 178.573 176.300 0.066 0.000 1.063 436 M CA 1.535 56.885 55.300 0.084 0.000 1.119 436 M CB -0.915 31.797 32.600 0.188 0.000 1.377 436 M HN 0.203 nan 8.290 nan 0.000 0.415 437 K N 0.411 120.790 120.400 -0.036 0.000 2.026 437 K HA -0.143 4.181 4.320 0.007 0.000 0.208 437 K C 1.859 178.372 176.600 -0.144 0.000 1.048 437 K CA 1.101 57.343 56.287 -0.075 0.000 0.929 437 K CB 0.066 32.509 32.500 -0.095 0.000 0.713 437 K HN 0.123 nan 8.250 nan 0.000 0.439 438 I N 0.927 121.303 120.570 -0.323 0.000 2.208 438 I HA -0.278 3.897 4.170 0.007 0.000 0.245 438 I C 2.294 178.319 176.117 -0.152 0.000 1.097 438 I CA 1.324 62.431 61.300 -0.321 0.000 1.363 438 I CB -1.156 36.530 38.000 -0.523 0.000 1.051 438 I HN 0.269 nan 8.210 nan 0.000 0.413 439 Y N 2.327 122.512 120.300 -0.191 0.000 2.145 439 Y HA -0.274 4.280 4.550 0.007 0.000 0.286 439 Y C 2.304 178.156 175.900 -0.080 0.000 1.145 439 Y CA 1.897 59.928 58.100 -0.116 0.000 1.148 439 Y CB -0.212 38.203 38.460 -0.075 0.000 0.981 439 Y HN 0.219 nan 8.280 nan 0.000 0.507 440 D N -0.177 120.242 120.400 0.033 0.000 2.178 440 D HA -0.178 4.467 4.640 0.007 0.000 0.202 440 D C 2.036 178.271 176.300 -0.109 0.000 0.974 440 D CA 1.329 55.311 54.000 -0.030 0.000 0.841 440 D CB -0.294 40.536 40.800 0.049 0.000 0.953 440 D HN 0.565 nan 8.370 nan 0.000 0.478 441 Q N 0.282 120.018 119.800 -0.107 0.000 2.084 441 Q HA -0.108 4.237 4.340 0.007 0.000 0.202 441 Q C 2.477 178.399 176.000 -0.129 0.000 0.978 441 Q CA 1.343 57.085 55.803 -0.102 0.000 0.844 441 Q CB 0.059 28.739 28.738 -0.096 0.000 0.898 441 Q HN 0.323 nan 8.270 nan 0.000 0.426 442 V N -1.393 118.412 119.914 -0.181 0.000 2.667 442 V HA -0.120 4.005 4.120 0.007 0.000 0.252 442 V C 2.104 178.070 176.094 -0.214 0.000 1.065 442 V CA 1.598 63.787 62.300 -0.185 0.000 1.083 442 V CB -0.427 31.272 31.823 -0.206 0.000 0.692 442 V HN 0.117 nan 8.190 nan 0.000 0.468 443 R N 2.641 122.967 120.500 -0.290 0.000 2.096 443 R HA -0.095 4.249 4.340 0.007 0.000 0.235 443 R C 2.441 178.657 176.300 -0.140 0.000 1.127 443 R CA 2.009 57.953 56.100 -0.261 0.000 0.968 443 R CB -0.987 29.139 30.300 -0.290 0.000 0.861 443 R HN 0.813 nan 8.270 nan 0.000 0.440 444 S N -1.742 113.891 115.700 -0.112 0.000 2.515 444 S HA 0.130 4.605 4.470 0.007 0.000 0.231 444 S C 1.283 175.846 174.600 -0.061 0.000 0.987 444 S CA 0.530 58.688 58.200 -0.070 0.000 0.936 444 S CB 0.128 63.296 63.200 -0.054 0.000 0.766 444 S HN 0.582 nan 8.310 nan 0.000 0.528 445 G N -0.535 108.220 108.800 -0.074 0.000 2.138 445 G HA2 0.104 4.068 3.960 0.007 0.000 0.193 445 G HA3 0.104 4.068 3.960 0.007 0.000 0.193 445 G C -0.012 174.859 174.900 -0.049 0.000 0.998 445 G CA 0.018 45.083 45.100 -0.058 0.000 0.668 445 G HN 0.998 nan 8.290 nan 0.000 0.516 446 K N 0.323 120.689 120.400 -0.056 0.000 2.110 446 K HA 0.893 5.217 4.320 0.007 0.000 0.263 446 K C 0.221 176.794 176.600 -0.045 0.000 0.975 446 K CA -0.506 55.755 56.287 -0.043 0.000 0.895 446 K CB 0.918 33.394 32.500 -0.040 0.000 1.060 446 K HN 0.626 nan 8.250 nan 0.000 0.448 447 L N 2.099 123.306 121.223 -0.027 0.000 2.292 447 L HA 0.534 4.878 4.340 0.007 0.000 0.284 447 L C 0.418 177.279 176.870 -0.015 0.000 1.065 447 L CA -1.170 53.658 54.840 -0.020 0.000 0.806 447 L CB 1.487 43.543 42.059 -0.005 0.000 1.175 447 L HN 0.656 nan 8.230 nan 0.000 0.431 448 V N 0.146 120.049 119.914 -0.020 0.000 2.732 448 V HA 0.944 5.068 4.120 0.007 0.000 0.310 448 V C 0.277 176.387 176.094 0.027 0.000 1.053 448 V CA -0.345 61.952 62.300 -0.005 0.000 0.957 448 V CB 1.404 33.203 31.823 -0.041 0.000 1.018 448 V HN 0.752 nan 8.190 nan 0.000 0.452 449 G N 0.459 109.293 108.800 0.058 0.000 2.828 449 G HA2 0.796 4.760 3.960 0.007 0.000 0.244 449 G HA3 0.796 4.760 3.960 0.007 0.000 0.244 449 G C 0.367 175.342 174.900 0.124 0.000 1.365 449 G CA -0.183 44.967 45.100 0.083 0.000 1.041 449 G HN 2.157 nan 8.290 nan 0.000 0.560 450 G N -1.242 107.641 108.800 0.137 0.000 2.645 450 G HA2 -0.059 3.906 3.960 0.007 0.000 0.239 450 G HA3 -0.059 3.906 3.960 0.007 0.000 0.239 450 G C 0.868 175.905 174.900 0.229 0.000 1.331 450 G CA 0.629 45.836 45.100 0.179 0.000 0.890 450 G HN 1.132 nan 8.290 nan 0.000 0.572 451 M N -0.572 119.200 119.600 0.287 0.000 2.549 451 M HA 0.204 4.688 4.480 0.007 0.000 0.260 451 M C 2.156 178.783 176.300 0.545 0.000 1.076 451 M CA 1.886 57.406 55.300 0.366 0.000 1.090 451 M CB -0.112 32.692 32.600 0.341 0.000 1.418 451 M HN 0.922 nan 8.290 nan 0.000 0.486 452 V N -0.163 119.981 119.914 0.382 0.000 3.514 452 V HA 0.050 4.174 4.120 0.007 0.000 0.301 452 V C 1.629 177.660 176.094 -0.105 0.000 1.346 452 V CA 0.917 63.293 62.300 0.127 0.000 1.156 452 V CB -0.765 31.106 31.823 0.079 0.000 1.029 452 V HN 0.692 nan 8.190 nan 0.000 0.428 453 S N 0.102 115.860 115.700 0.097 0.000 2.537 453 S HA -0.230 4.244 4.470 0.007 0.000 0.240 453 S C 1.723 176.353 174.600 0.050 0.000 0.981 453 S CA 1.417 59.653 58.200 0.060 0.000 0.948 453 S CB -0.748 62.525 63.200 0.121 0.000 0.759 453 S HN 0.889 nan 8.310 nan 0.000 0.531 454 Y N 0.636 121.013 120.300 0.129 0.000 2.509 454 Y HA 0.356 4.910 4.550 0.007 0.000 0.293 454 Y C 1.644 177.570 175.900 0.044 0.000 1.133 454 Y CA -0.137 58.005 58.100 0.069 0.000 1.283 454 Y CB -0.652 37.819 38.460 0.018 0.000 1.001 454 Y HN 0.198 nan 8.280 nan 0.000 0.555 455 L N 0.953 121.928 121.223 -0.413 0.000 2.549 455 L HA -0.117 4.227 4.340 0.007 0.000 0.229 455 L C 1.311 178.128 176.870 -0.087 0.000 1.158 455 L CA 0.588 55.294 54.840 -0.223 0.000 0.842 455 L CB -0.505 41.376 42.059 -0.297 0.000 0.952 455 L HN 0.339 nan 8.230 nan 0.000 0.452 456 N N -0.035 118.630 118.700 -0.059 0.000 2.512 456 N HA -0.111 4.633 4.740 0.007 0.000 0.183 456 N C 0.734 176.240 175.510 -0.006 0.000 1.073 456 N CA 0.846 53.875 53.050 -0.035 0.000 0.911 456 N CB 0.017 38.495 38.487 -0.014 0.000 0.964 456 N HN 0.352 nan 8.380 nan 0.000 0.447 457 D N 0.188 120.604 120.400 0.026 0.000 2.349 457 D HA 0.121 4.766 4.640 0.007 0.000 0.214 457 D C 1.006 177.328 176.300 0.036 0.000 1.063 457 D CA -0.100 53.923 54.000 0.038 0.000 0.847 457 D CB 0.680 41.518 40.800 0.064 0.000 0.933 457 D HN 0.190 nan 8.370 nan 0.000 0.513 476 D N 1.284 121.691 120.400 0.011 0.000 2.472 476 D HA 0.369 5.013 4.640 0.007 0.000 0.234 476 D C 0.964 177.264 176.300 -0.000 0.000 1.088 476 D CA -0.383 53.620 54.000 0.004 0.000 0.882 476 D CB 0.830 41.634 40.800 0.006 0.000 1.037 476 D HN 0.059 nan 8.370 nan 0.000 0.520 477 I N 2.696 123.260 120.570 -0.010 0.000 2.800 477 I HA -0.161 4.014 4.170 0.007 0.000 0.266 477 I C 1.176 177.285 176.117 -0.013 0.000 1.249 477 I CA 0.675 61.963 61.300 -0.020 0.000 1.458 477 I CB -0.582 37.398 38.000 -0.032 0.000 1.093 477 I HN 0.442 nan 8.210 nan 0.000 0.466 478 N N 0.561 119.256 118.700 -0.008 0.000 2.268 478 N HA 0.024 4.768 4.740 0.007 0.000 0.204 478 N C 0.436 175.941 175.510 -0.008 0.000 1.124 478 N CA 0.104 53.150 53.050 -0.008 0.000 0.838 478 N CB 0.661 39.144 38.487 -0.006 0.000 0.994 478 N HN 0.316 nan 8.380 nan 0.000 0.489 479 S N -1.116 114.580 115.700 -0.006 0.000 2.570 479 S HA 0.378 4.853 4.470 0.007 0.000 0.286 479 S C 0.937 175.532 174.600 -0.007 0.000 1.099 479 S CA -0.769 57.427 58.200 -0.007 0.000 0.913 479 S CB 1.643 64.841 63.200 -0.002 0.000 1.085 479 S HN -0.022 nan 8.310 nan 0.000 0.480 480 L N 0.968 122.180 121.223 -0.018 0.000 2.012 480 L HA -0.121 4.223 4.340 0.007 0.000 0.210 480 L C 2.326 179.196 176.870 -0.001 0.000 1.073 480 L CA 1.865 56.690 54.840 -0.026 0.000 0.748 480 L CB -0.508 41.522 42.059 -0.048 0.000 0.891 480 L HN 0.797 nan 8.230 nan 0.000 0.431 481 E N -0.240 119.964 120.200 0.006 0.000 2.077 481 E HA -0.158 4.196 4.350 0.007 0.000 0.193 481 E C 2.003 178.628 176.600 0.042 0.000 0.989 481 E CA 1.191 57.606 56.400 0.026 0.000 0.800 481 E CB -0.622 29.091 29.700 0.021 0.000 0.746 481 E HN 0.523 nan 8.360 nan 0.000 0.452 482 G N 0.289 109.108 108.800 0.032 0.000 2.422 482 G HA2 -0.190 3.774 3.960 0.007 0.000 0.218 482 G HA3 -0.190 3.774 3.960 0.007 0.000 0.218 482 G C 1.515 176.451 174.900 0.059 0.000 1.140 482 G CA 0.517 45.640 45.100 0.038 0.000 0.775 482 G HN 0.166 nan 8.290 nan 0.000 0.545 483 L N 0.264 121.525 121.223 0.063 0.000 2.072 483 L HA -0.041 4.303 4.340 0.007 0.000 0.205 483 L C 3.157 180.157 176.870 0.217 0.000 1.079 483 L CA 1.404 56.311 54.840 0.112 0.000 0.752 483 L CB -0.760 41.345 42.059 0.076 0.000 0.906 483 L HN 0.118 nan 8.230 nan 0.000 0.436 484 T N -0.912 113.731 114.554 0.149 0.000 2.746 484 T HA -0.232 4.122 4.350 0.007 0.000 0.267 484 T C 1.784 176.627 174.700 0.239 0.000 1.039 484 T CA 1.660 63.875 62.100 0.192 0.000 1.142 484 T CB -0.127 68.817 68.868 0.125 0.000 0.866 484 T HN 0.233 nan 8.240 nan 0.000 0.444 485 E N 1.393 121.680 120.200 0.145 0.000 2.153 485 E HA -0.034 4.320 4.350 0.007 0.000 0.194 485 E C 2.140 178.780 176.600 0.067 0.000 0.988 485 E CA 1.271 57.720 56.400 0.082 0.000 0.811 485 E CB -0.509 29.226 29.700 0.058 0.000 0.746 485 E HN 0.449 nan 8.360 nan 0.000 0.466 486 A N -0.603 122.298 122.820 0.134 0.000 1.933 486 A HA -0.157 4.168 4.320 0.007 0.000 0.218 486 A C 1.982 179.685 177.584 0.197 0.000 1.175 486 A CA 1.450 53.583 52.037 0.160 0.000 0.628 486 A CB -0.894 18.184 19.000 0.130 0.000 0.814 486 A HN 0.424 nan 8.150 nan 0.000 0.444 487 Y N -0.117 120.264 120.300 0.136 0.000 2.242 487 Y HA -0.120 4.434 4.550 0.007 0.000 0.291 487 Y C 2.412 178.159 175.900 -0.256 0.000 1.137 487 Y CA 1.768 59.920 58.100 0.087 0.000 1.181 487 Y CB -0.110 38.452 38.460 0.170 0.000 0.989 487 Y HN 0.296 nan 8.280 nan 0.000 0.527 488 K N 0.454 120.643 120.400 -0.353 0.000 2.032 488 K HA -0.183 4.141 4.320 0.007 0.000 0.209 488 K C 1.807 178.020 176.600 -0.644 0.000 1.048 488 K CA 1.601 57.251 56.287 -1.062 0.000 0.927 488 K CB -0.405 31.623 32.500 -0.787 0.000 0.712 488 K HN 0.302 nan 8.250 nan 0.000 0.441 489 L N 0.509 121.549 121.223 -0.304 0.000 2.201 489 L HA -0.101 4.243 4.340 0.007 0.000 0.212 489 L C 2.794 179.532 176.870 -0.221 0.000 1.105 489 L CA 0.656 55.384 54.840 -0.186 0.000 0.775 489 L CB -0.428 41.577 42.059 -0.090 0.000 0.913 489 L HN 0.211 nan 8.230 nan 0.000 0.440 490 R N 0.844 121.152 120.500 -0.319 0.000 2.090 490 R HA -0.095 4.249 4.340 0.007 0.000 0.228 490 R C 2.216 178.341 176.300 -0.293 0.000 1.110 490 R CA 1.444 57.256 56.100 -0.480 0.000 0.973 490 R CB -0.187 29.524 30.300 -0.983 0.000 0.869 490 R HN 0.320 nan 8.270 nan 0.000 0.440 491 A N 0.824 123.496 122.820 -0.248 0.000 1.877 491 A HA -0.078 4.247 4.320 0.007 0.000 0.216 491 A C 2.393 180.013 177.584 0.060 0.000 1.186 491 A CA 1.808 53.794 52.037 -0.085 0.000 0.620 491 A CB -0.800 18.077 19.000 -0.205 0.000 0.822 491 A HN 0.445 nan 8.150 nan 0.000 0.443 492 A N -0.171 122.674 122.820 0.042 0.000 1.908 492 A HA -0.198 4.126 4.320 0.007 0.000 0.218 492 A C 2.190 179.824 177.584 0.083 0.000 1.181 492 A CA 2.337 54.503 52.037 0.215 0.000 0.627 492 A CB -0.462 18.651 19.000 0.188 0.000 0.818 492 A HN 0.485 nan 8.150 nan 0.000 0.445 493 R N 0.160 120.651 120.500 -0.015 0.000 2.081 493 R HA 0.017 4.361 4.340 0.007 0.000 0.235 493 R C 1.828 178.101 176.300 -0.045 0.000 1.131 493 R CA 1.666 57.740 56.100 -0.043 0.000 0.960 493 R CB -0.818 29.421 30.300 -0.102 0.000 0.856 493 R HN 0.510 nan 8.270 nan 0.000 0.436 494 L N -0.449 120.743 121.223 -0.051 0.000 2.109 494 L HA -0.077 4.267 4.340 0.007 0.000 0.207 494 L C 2.262 179.118 176.870 -0.024 0.000 1.086 494 L CA 0.794 55.609 54.840 -0.040 0.000 0.760 494 L CB -0.399 41.642 42.059 -0.030 0.000 0.910 494 L HN 0.050 nan 8.230 nan 0.000 0.437 495 V N 0.226 120.149 119.914 0.015 0.000 2.343 495 V HA -0.306 3.819 4.120 0.007 0.000 0.247 495 V C 2.494 178.510 176.094 -0.130 0.000 1.051 495 V CA 2.064 64.355 62.300 -0.014 0.000 1.036 495 V CB -0.394 31.473 31.823 0.074 0.000 0.654 495 V HN 0.518 nan 8.190 nan 0.000 0.451 496 E N -0.096 120.063 120.200 -0.069 0.000 2.110 496 E HA -0.210 4.144 4.350 0.007 0.000 0.193 496 E C 2.181 178.703 176.600 -0.130 0.000 0.988 496 E CA 1.442 57.783 56.400 -0.098 0.000 0.804 496 E CB -0.134 29.583 29.700 0.028 0.000 0.745 496 E HN 0.626 nan 8.360 nan 0.000 0.458 497 I N 0.773 121.288 120.570 -0.092 0.000 2.252 497 I HA -0.222 3.952 4.170 0.007 0.000 0.245 497 I C 2.541 178.592 176.117 -0.111 0.000 1.102 497 I CA 0.917 62.165 61.300 -0.086 0.000 1.385 497 I CB -0.275 37.685 38.000 -0.066 0.000 1.064 497 I HN 0.187 nan 8.210 nan 0.000 0.414 498 A N 0.751 123.493 122.820 -0.129 0.000 1.873 498 A HA -0.127 4.197 4.320 0.007 0.000 0.215 498 A C 2.554 180.029 177.584 -0.182 0.000 1.186 498 A CA 1.712 53.665 52.037 -0.141 0.000 0.616 498 A CB -0.839 18.080 19.000 -0.135 0.000 0.823 498 A HN 0.405 nan 8.150 nan 0.000 0.442 499 A N -0.126 122.510 122.820 -0.306 0.000 1.908 499 A HA -0.202 4.122 4.320 0.007 0.000 0.218 499 A C 2.156 179.603 177.584 -0.229 0.000 1.181 499 A CA 2.113 53.891 52.037 -0.431 0.000 0.627 499 A CB -0.471 17.810 19.000 -1.198 0.000 0.818 499 A HN 0.569 nan 8.150 nan 0.000 0.445 500 K N -0.667 119.625 120.400 -0.180 0.000 2.057 500 K HA -0.169 4.155 4.320 0.007 0.000 0.206 500 K C 1.668 178.212 176.600 -0.093 0.000 1.050 500 K CA 1.521 57.753 56.287 -0.092 0.000 0.935 500 K CB -0.198 32.260 32.500 -0.069 0.000 0.715 500 K HN 0.397 nan 8.250 nan 0.000 0.439 501 N N 1.171 119.809 118.700 -0.105 0.000 2.188 501 N HA -0.154 4.590 4.740 0.007 0.000 0.184 501 N C 1.668 177.135 175.510 -0.072 0.000 1.018 501 N CA 0.744 53.719 53.050 -0.125 0.000 0.858 501 N CB -0.297 38.148 38.487 -0.071 0.000 0.989 501 N HN 0.139 nan 8.380 nan 0.000 0.426 502 L N 1.604 122.819 121.223 -0.014 0.000 2.017 502 L HA -0.161 4.184 4.340 0.007 0.000 0.208 502 L C 2.049 178.958 176.870 0.066 0.000 1.073 502 L CA 1.701 56.579 54.840 0.064 0.000 0.745 502 L CB -0.632 41.450 42.059 0.039 0.000 0.894 502 L HN 0.178 nan 8.230 nan 0.000 0.432 503 Q N -1.357 118.452 119.800 0.016 0.000 2.050 503 Q HA -0.192 4.153 4.340 0.007 0.000 0.202 503 Q C 1.985 177.983 176.000 -0.003 0.000 0.980 503 Q CA 2.241 58.059 55.803 0.025 0.000 0.840 503 Q CB -0.393 28.358 28.738 0.022 0.000 0.898 503 Q HN 0.530 nan 8.270 nan 0.000 0.424 504 T N -0.124 114.387 114.554 -0.072 0.000 2.778 504 T HA -0.196 4.158 4.350 0.007 0.000 0.269 504 T C 1.317 175.935 174.700 -0.136 0.000 1.050 504 T CA 1.711 63.730 62.100 -0.136 0.000 1.137 504 T CB -0.284 68.441 68.868 -0.238 0.000 0.860 504 T HN 0.433 nan 8.240 nan 0.000 0.468 505 H N 0.031 119.104 119.070 0.004 0.000 2.372 505 H HA 0.038 4.598 4.556 0.007 0.000 0.301 505 H C 2.493 177.834 175.328 0.023 0.000 1.065 505 H CA 1.254 57.308 56.048 0.010 0.000 1.364 505 H CB -0.082 29.684 29.762 0.006 0.000 1.406 505 H HN 0.252 nan 8.280 nan 0.000 0.521 506 V N -1.811 118.194 119.914 0.152 0.000 2.490 506 V HA -0.232 3.892 4.120 0.007 0.000 0.250 506 V C 2.306 178.443 176.094 0.072 0.000 1.061 506 V CA 1.882 64.245 62.300 0.105 0.000 1.064 506 V CB -0.707 31.172 31.823 0.092 0.000 0.670 506 V HN 0.311 nan 8.190 nan 0.000 0.461 507 S N 0.395 116.128 115.700 0.055 0.000 2.345 507 S HA -0.206 4.268 4.470 0.007 0.000 0.220 507 S C 2.175 176.796 174.600 0.034 0.000 1.031 507 S CA 2.225 60.445 58.200 0.033 0.000 0.996 507 S CB -0.665 62.542 63.200 0.012 0.000 0.882 507 S HN 0.977 nan 8.310 nan 0.000 0.445 508 H N 0.449 119.544 119.070 0.041 0.000 2.415 508 H HA 0.334 4.895 4.556 0.007 0.000 0.297 508 H C 2.166 177.530 175.328 0.061 0.000 1.048 508 H CA 1.178 57.254 56.048 0.046 0.000 1.365 508 H CB -0.281 29.508 29.762 0.044 0.000 1.421 508 H HN 0.253 nan 8.280 nan 0.000 0.533 509 R N -0.279 120.272 120.500 0.085 0.000 2.312 509 R HA 0.152 4.496 4.340 0.007 0.000 0.205 509 R C 1.452 177.784 176.300 0.053 0.000 0.904 509 R CA 0.810 56.952 56.100 0.069 0.000 1.052 509 R CB -0.318 30.027 30.300 0.076 0.000 1.014 509 R HN 0.706 nan 8.270 nan 0.000 0.503 510 K N 1.311 121.744 120.400 0.055 0.000 3.156 510 K HA -0.191 4.133 4.320 0.007 0.000 0.266 510 K C -0.027 176.598 176.600 0.043 0.000 0.966 510 K CA 1.221 57.534 56.287 0.044 0.000 0.719 510 K CB -2.729 29.791 32.500 0.033 0.000 1.333 510 K HN 0.362 nan 8.250 nan 0.000 0.468 511 S N -1.595 114.137 115.700 0.053 0.000 2.592 511 S HA 0.555 5.029 4.470 0.007 0.000 0.275 511 S C 0.762 175.402 174.600 0.067 0.000 1.169 511 S CA -0.027 58.203 58.200 0.049 0.000 0.958 511 S CB 1.263 64.486 63.200 0.039 0.000 1.095 511 S HN 0.433 nan 8.310 nan 0.000 0.471 512 K N 2.440 122.878 120.400 0.063 0.000 2.057 512 K HA -0.048 4.277 4.320 0.007 0.000 0.206 512 K C 1.410 178.080 176.600 0.117 0.000 1.050 512 K CA 1.632 57.971 56.287 0.086 0.000 0.935 512 K CB -0.035 32.497 32.500 0.053 0.000 0.715 512 K HN 0.617 nan 8.250 nan 0.000 0.439 513 E N 0.136 120.384 120.200 0.079 0.000 2.107 513 E HA -0.118 4.236 4.350 0.007 0.000 0.191 513 E C 1.898 178.575 176.600 0.129 0.000 0.982 513 E CA 0.759 57.218 56.400 0.099 0.000 0.809 513 E CB 0.113 29.840 29.700 0.044 0.000 0.756 513 E HN -0.018 nan 8.360 nan 0.000 0.459 514 V N 0.850 120.810 119.914 0.077 0.000 2.358 514 V HA -0.248 3.876 4.120 0.007 0.000 0.246 514 V C 2.189 178.295 176.094 0.020 0.000 1.047 514 V CA 1.771 64.094 62.300 0.039 0.000 1.035 514 V CB -0.635 31.198 31.823 0.017 0.000 0.658 514 V HN 0.356 nan 8.190 nan 0.000 0.452 515 A N -0.421 122.439 122.820 0.067 0.000 1.902 515 A HA -0.272 4.053 4.320 0.007 0.000 0.217 515 A C 2.167 179.805 177.584 0.089 0.000 1.181 515 A CA 1.839 53.919 52.037 0.072 0.000 0.623 515 A CB -0.831 18.264 19.000 0.157 0.000 0.818 515 A HN 0.765 nan 8.150 nan 0.000 0.443 516 W N 1.139 122.431 121.300 -0.012 0.000 2.358 516 W HA -0.240 4.424 4.660 0.007 0.000 0.303 516 W C 1.895 178.400 176.519 -0.023 0.000 1.208 516 W CA 2.100 59.443 57.345 -0.004 0.000 1.274 516 W CB -0.375 29.088 29.460 0.004 0.000 1.138 516 W HN 0.516 nan 8.180 nan 0.000 0.515 517 N N 0.733 119.479 118.700 0.077 0.000 2.120 517 N HA -0.187 4.557 4.740 0.007 0.000 0.188 517 N C 1.864 177.280 175.510 -0.157 0.000 1.024 517 N CA 1.932 54.961 53.050 -0.034 0.000 0.852 517 N CB -0.889 37.617 38.487 0.031 0.000 1.003 517 N HN 0.140 nan 8.380 nan 0.000 0.424 518 L N -0.604 120.487 121.223 -0.220 0.000 2.622 518 L HA 0.023 4.368 4.340 0.007 0.000 0.233 518 L C 0.515 177.207 176.870 -0.298 0.000 1.156 518 L CA 0.776 55.403 54.840 -0.356 0.000 0.866 518 L CB -0.220 41.396 42.059 -0.737 0.000 0.980 518 L HN 0.255 nan 8.230 nan 0.000 0.448 519 T N -2.957 111.455 114.554 -0.236 0.000 3.058 519 T HA 0.006 4.360 4.350 0.007 0.000 0.278 519 T C 1.759 176.271 174.700 -0.315 0.000 0.974 519 T CA 0.567 62.562 62.100 -0.176 0.000 0.893 519 T CB 0.500 69.293 68.868 -0.124 0.000 1.138 519 T HN 0.374 nan 8.240 nan 0.000 0.529 520 S N 1.227 116.706 115.700 -0.368 0.000 2.399 520 S HA -0.079 4.395 4.470 0.007 0.000 0.231 520 S C 2.000 176.486 174.600 -0.189 0.000 1.022 520 S CA 0.664 58.635 58.200 -0.383 0.000 0.983 520 S CB -0.777 62.252 63.200 -0.285 0.000 0.803 520 S HN 0.273 nan 8.310 nan 0.000 0.480 521 V N 2.569 122.411 119.914 -0.120 0.000 2.379 521 V HA -0.114 4.010 4.120 0.007 0.000 0.245 521 V C 2.434 178.495 176.094 -0.054 0.000 1.044 521 V CA 1.967 64.233 62.300 -0.057 0.000 1.036 521 V CB -0.694 31.105 31.823 -0.040 0.000 0.664 521 V HN 0.445 nan 8.190 nan 0.000 0.453 522 D N 0.091 120.443 120.400 -0.080 0.000 2.144 522 D HA -0.110 4.534 4.640 0.007 0.000 0.199 522 D C 2.144 178.395 176.300 -0.081 0.000 0.984 522 D CA 1.150 55.108 54.000 -0.070 0.000 0.834 522 D CB -0.085 40.670 40.800 -0.076 0.000 0.955 522 D HN 0.335 nan 8.370 nan 0.000 0.465 523 L N 0.354 121.485 121.223 -0.154 0.000 2.046 523 L HA -0.142 4.202 4.340 0.007 0.000 0.208 523 L C 2.588 179.444 176.870 -0.025 0.000 1.077 523 L CA 0.558 55.303 54.840 -0.158 0.000 0.747 523 L CB -0.320 41.497 42.059 -0.404 0.000 0.896 523 L HN -0.079 nan 8.230 nan 0.000 0.432 524 V N -0.234 119.682 119.914 0.003 0.000 2.295 524 V HA -0.277 3.848 4.120 0.007 0.000 0.246 524 V C 2.613 178.791 176.094 0.139 0.000 1.049 524 V CA 1.717 64.083 62.300 0.111 0.000 1.024 524 V CB -0.625 31.280 31.823 0.136 0.000 0.648 524 V HN 0.401 nan 8.190 nan 0.000 0.447 525 R N 0.121 120.674 120.500 0.087 0.000 2.105 525 R HA -0.165 4.179 4.340 0.007 0.000 0.239 525 R C 2.412 178.776 176.300 0.107 0.000 1.135 525 R CA 1.543 57.700 56.100 0.094 0.000 0.967 525 R CB -0.606 29.719 30.300 0.041 0.000 0.861 525 R HN 0.551 nan 8.270 nan 0.000 0.442 526 A N 0.439 123.307 122.820 0.080 0.000 1.930 526 A HA -0.124 4.200 4.320 0.007 0.000 0.217 526 A C 2.197 179.892 177.584 0.185 0.000 1.175 526 A CA 1.620 53.717 52.037 0.100 0.000 0.627 526 A CB -0.307 18.725 19.000 0.052 0.000 0.815 526 A HN 0.221 nan 8.150 nan 0.000 0.443 527 S N -0.755 115.062 115.700 0.196 0.000 2.383 527 S HA -0.141 4.333 4.470 0.007 0.000 0.227 527 S C 1.928 176.694 174.600 0.277 0.000 1.026 527 S CA 1.215 59.572 58.200 0.261 0.000 0.981 527 S CB -0.226 63.119 63.200 0.241 0.000 0.818 527 S HN 0.736 nan 8.310 nan 0.000 0.472 528 E N 1.352 121.714 120.200 0.270 0.000 2.051 528 E HA -0.162 4.192 4.350 0.007 0.000 0.192 528 E C 2.178 178.901 176.600 0.206 0.000 0.991 528 E CA 1.068 57.652 56.400 0.306 0.000 0.799 528 E CB -0.244 29.683 29.700 0.378 0.000 0.748 528 E HN 0.472 nan 8.360 nan 0.000 0.449 529 A N 0.307 123.257 122.820 0.217 0.000 1.933 529 A HA -0.239 4.086 4.320 0.007 0.000 0.218 529 A C 1.945 179.656 177.584 0.212 0.000 1.175 529 A CA 1.979 54.132 52.037 0.193 0.000 0.628 529 A CB -0.891 18.168 19.000 0.098 0.000 0.814 529 A HN 0.510 nan 8.150 nan 0.000 0.444 530 H N -0.732 118.450 119.070 0.185 0.000 2.326 530 H HA -0.140 4.420 4.556 0.007 0.000 0.301 530 H C 1.986 177.441 175.328 0.211 0.000 1.081 530 H CA 2.194 58.405 56.048 0.273 0.000 1.334 530 H CB -0.670 29.283 29.762 0.319 0.000 1.385 530 H HN 0.407 nan 8.280 nan 0.000 0.504 531 C N -0.089 119.184 119.300 -0.045 0.000 2.425 531 C HA -0.109 4.356 4.460 0.007 0.000 0.277 531 C C 2.608 177.330 174.990 -0.446 0.000 1.280 531 C CA 1.346 60.201 59.018 -0.272 0.000 1.744 531 C CB -1.242 26.328 27.740 -0.284 0.000 1.989 531 C HN 0.731 nan 8.230 nan 0.000 0.491 532 H N -1.450 117.269 119.070 -0.585 0.000 2.353 532 H HA -0.226 4.335 4.556 0.007 0.000 0.300 532 H C 2.255 177.598 175.328 0.025 0.000 1.090 532 H CA 1.857 57.724 56.048 -0.301 0.000 1.327 532 H CB -0.193 29.641 29.762 0.120 0.000 1.383 532 H HN 0.562 nan 8.280 nan 0.000 0.508 533 Y N 1.055 121.400 120.300 0.076 0.000 2.165 533 Y HA -0.247 4.307 4.550 0.007 0.000 0.286 533 Y C 2.229 178.070 175.900 -0.097 0.000 1.155 533 Y CA 1.490 59.585 58.100 -0.008 0.000 1.164 533 Y CB -0.791 37.607 38.460 -0.102 0.000 0.978 533 Y HN 0.044 nan 8.280 nan 0.000 0.513 534 V N -0.621 119.029 119.914 -0.440 0.000 2.295 534 V HA -0.317 3.808 4.120 0.007 0.000 0.246 534 V C 2.493 178.407 176.094 -0.299 0.000 1.049 534 V CA 1.795 63.792 62.300 -0.506 0.000 1.024 534 V CB -1.006 30.617 31.823 -0.334 0.000 0.648 534 V HN 0.362 nan 8.190 nan 0.000 0.447 535 V N -0.394 119.476 119.914 -0.074 0.000 2.295 535 V HA -0.234 3.890 4.120 0.007 0.000 0.246 535 V C 2.412 178.586 176.094 0.133 0.000 1.049 535 V CA 1.969 64.338 62.300 0.115 0.000 1.024 535 V CB -0.526 31.549 31.823 0.419 0.000 0.648 535 V HN 0.393 nan 8.190 nan 0.000 0.447 536 V N -0.024 119.958 119.914 0.113 0.000 2.255 536 V HA -0.332 3.793 4.120 0.007 0.000 0.247 536 V C 2.458 178.529 176.094 -0.037 0.000 1.051 536 V CA 2.551 64.873 62.300 0.036 0.000 1.018 536 V CB -0.699 30.910 31.823 -0.356 0.000 0.641 536 V HN 0.565 nan 8.190 nan 0.000 0.445 537 K N -0.197 120.085 120.400 -0.198 0.000 2.044 537 K HA -0.197 4.128 4.320 0.007 0.000 0.210 537 K C 2.056 178.556 176.600 -0.166 0.000 1.049 537 K CA 1.951 58.103 56.287 -0.225 0.000 0.927 537 K CB -0.260 31.944 32.500 -0.493 0.000 0.713 537 K HN 0.323 nan 8.250 nan 0.000 0.443 538 V N 1.083 120.873 119.914 -0.207 0.000 2.295 538 V HA -0.242 3.882 4.120 0.007 0.000 0.246 538 V C 2.049 178.151 176.094 0.014 0.000 1.049 538 V CA 2.025 64.219 62.300 -0.177 0.000 1.024 538 V CB -0.559 31.116 31.823 -0.247 0.000 0.648 538 V HN 0.371 nan 8.190 nan 0.000 0.447 539 F N 0.719 120.623 119.950 -0.077 0.000 2.095 539 F HA -0.253 4.278 4.527 0.007 0.000 0.298 539 F C 2.680 178.406 175.800 -0.124 0.000 1.104 539 F CA 1.593 59.565 58.000 -0.047 0.000 1.232 539 F CB 0.078 39.096 39.000 0.030 0.000 0.987 539 F HN 0.155 nan 8.300 nan 0.000 0.475 540 S N 0.051 115.806 115.700 0.092 0.000 2.370 540 S HA -0.223 4.251 4.470 0.007 0.000 0.226 540 S C 1.294 175.870 174.600 -0.040 0.000 1.033 540 S CA 1.528 59.702 58.200 -0.044 0.000 1.011 540 S CB -0.427 62.741 63.200 -0.054 0.000 0.852 540 S HN 0.440 nan 8.310 nan 0.000 0.457 541 D N 0.697 121.074 120.400 -0.038 0.000 2.348 541 D HA -0.013 4.631 4.640 0.007 0.000 0.216 541 D C 1.845 178.107 176.300 -0.064 0.000 0.970 541 D CA 0.547 54.519 54.000 -0.046 0.000 0.889 541 D CB -0.042 40.730 40.800 -0.048 0.000 0.912 541 D HN 0.154 nan 8.370 nan 0.000 0.524 542 K N 0.722 121.065 120.400 -0.095 0.000 2.167 542 K HA -0.039 4.285 4.320 0.007 0.000 0.203 542 K C 1.952 178.451 176.600 -0.167 0.000 1.052 542 K CA 0.035 56.206 56.287 -0.194 0.000 0.956 542 K CB -0.112 32.103 32.500 -0.474 0.000 0.735 542 K HN 0.081 nan 8.250 nan 0.000 0.451 543 L N 1.009 122.162 121.223 -0.116 0.000 1.990 543 L HA -0.172 4.173 4.340 0.007 0.000 0.213 543 L C -0.634 176.191 176.870 -0.075 0.000 1.072 543 L CA 2.073 56.855 54.840 -0.097 0.000 0.755 543 L CB -2.498 39.505 42.059 -0.092 0.000 0.889 543 L HN 0.064 nan 8.230 nan 0.000 0.432 544 P HA -0.167 nan 4.420 nan 0.000 0.221 544 P C 1.308 178.587 177.300 -0.036 0.000 1.145 544 P CA 1.353 64.429 63.100 -0.041 0.000 0.795 544 P CB -0.044 31.637 31.700 -0.031 0.000 0.775 545 K N -1.078 119.295 120.400 -0.046 0.000 2.459 545 K HA 0.096 4.420 4.320 0.007 0.000 0.193 545 K C 0.561 177.143 176.600 -0.029 0.000 1.030 545 K CA 0.119 56.385 56.287 -0.034 0.000 1.026 545 K CB -0.091 32.385 32.500 -0.039 0.000 0.809 545 K HN 0.221 nan 8.250 nan 0.000 0.504 546 I N 2.095 122.642 120.570 -0.040 0.000 2.379 546 I HA -0.026 4.148 4.170 0.007 0.000 0.290 546 I C 1.267 177.376 176.117 -0.013 0.000 1.063 546 I CA -0.083 61.201 61.300 -0.026 0.000 1.351 546 I CB 1.169 39.144 38.000 -0.042 0.000 1.410 546 I HN 0.125 nan 8.210 nan 0.000 0.505 547 Q N 3.359 123.160 119.800 0.003 0.000 2.046 547 Q HA -0.125 4.220 4.340 0.007 0.000 0.200 547 Q C 0.728 176.732 176.000 0.008 0.000 0.975 547 Q CA 1.017 56.824 55.803 0.007 0.000 0.836 547 Q CB 0.054 28.802 28.738 0.018 0.000 0.896 547 Q HN 0.627 nan 8.270 nan 0.000 0.428 548 D N 0.913 121.322 120.400 0.015 0.000 2.339 548 D HA -0.049 4.596 4.640 0.007 0.000 0.256 548 D C 0.668 176.968 176.300 0.001 0.000 1.214 548 D CA -0.097 53.912 54.000 0.016 0.000 0.877 548 D CB 0.843 41.662 40.800 0.032 0.000 1.111 548 D HN 0.079 nan 8.370 nan 0.000 0.478 549 K N 3.899 124.299 120.400 0.001 0.000 2.063 549 K HA -0.180 4.144 4.320 0.007 0.000 0.208 549 K C 1.692 178.285 176.600 -0.012 0.000 1.048 549 K CA 1.105 57.386 56.287 -0.009 0.000 0.928 549 K CB -1.023 31.474 32.500 -0.005 0.000 0.713 549 K HN 0.383 nan 8.250 nan 0.000 0.442 550 A N 1.785 124.611 122.820 0.011 0.000 1.898 550 A HA -0.057 4.267 4.320 0.007 0.000 0.216 550 A C 2.613 180.189 177.584 -0.013 0.000 1.181 550 A CA 1.640 53.695 52.037 0.030 0.000 0.620 550 A CB -0.736 18.318 19.000 0.089 0.000 0.819 550 A HN 0.096 nan 8.150 nan 0.000 0.442 551 V N 0.190 120.088 119.914 -0.026 0.000 2.295 551 V HA -0.325 3.799 4.120 0.007 0.000 0.246 551 V C 2.757 178.749 176.094 -0.170 0.000 1.049 551 V CA 2.333 64.545 62.300 -0.148 0.000 1.024 551 V CB -0.847 30.934 31.823 -0.069 0.000 0.648 551 V HN 0.811 nan 8.190 nan 0.000 0.447 552 Q N 0.075 119.818 119.800 -0.095 0.000 2.096 552 Q HA -0.235 4.109 4.340 0.007 0.000 0.204 552 Q C 2.210 178.145 176.000 -0.109 0.000 0.982 552 Q CA 2.117 57.867 55.803 -0.089 0.000 0.850 552 Q CB -0.296 28.406 28.738 -0.060 0.000 0.901 552 Q HN 0.623 nan 8.270 nan 0.000 0.422 553 A N 0.238 122.998 122.820 -0.099 0.000 1.877 553 A HA -0.163 4.161 4.320 0.007 0.000 0.216 553 A C 2.198 179.698 177.584 -0.141 0.000 1.186 553 A CA 1.910 53.889 52.037 -0.097 0.000 0.620 553 A CB -0.892 18.072 19.000 -0.060 0.000 0.822 553 A HN 0.373 nan 8.150 nan 0.000 0.443 554 V N -0.892 118.893 119.914 -0.215 0.000 2.358 554 V HA -0.195 3.929 4.120 0.007 0.000 0.246 554 V C 2.433 178.351 176.094 -0.293 0.000 1.047 554 V CA 1.641 63.762 62.300 -0.297 0.000 1.035 554 V CB -1.224 30.258 31.823 -0.567 0.000 0.658 554 V HN 0.484 nan 8.190 nan 0.000 0.452 555 L N -0.105 120.950 121.223 -0.280 0.000 2.083 555 L HA -0.160 4.184 4.340 0.007 0.000 0.209 555 L C 2.931 179.726 176.870 -0.125 0.000 1.083 555 L CA 2.040 56.795 54.840 -0.141 0.000 0.752 555 L CB -0.634 41.415 42.059 -0.017 0.000 0.899 555 L HN 0.308 nan 8.230 nan 0.000 0.433 556 R N 0.788 121.192 120.500 -0.160 0.000 2.083 556 R HA -0.199 4.145 4.340 0.007 0.000 0.237 556 R C 1.958 178.141 176.300 -0.195 0.000 1.137 556 R CA 2.185 58.171 56.100 -0.191 0.000 0.951 556 R CB -0.243 29.975 30.300 -0.136 0.000 0.851 556 R HN 0.477 nan 8.270 nan 0.000 0.434 557 N N 0.047 118.656 118.700 -0.152 0.000 2.120 557 N HA -0.149 4.596 4.740 0.007 0.000 0.188 557 N C 1.856 177.299 175.510 -0.112 0.000 1.024 557 N CA 1.269 54.249 53.050 -0.118 0.000 0.852 557 N CB -0.070 38.354 38.487 -0.106 0.000 1.003 557 N HN 0.178 nan 8.380 nan 0.000 0.424 558 L N 0.197 121.349 121.223 -0.119 0.000 2.046 558 L HA -0.223 4.121 4.340 0.007 0.000 0.208 558 L C 2.661 179.491 176.870 -0.066 0.000 1.077 558 L CA 0.771 55.601 54.840 -0.018 0.000 0.747 558 L CB -0.530 41.570 42.059 0.068 0.000 0.896 558 L HN 0.454 nan 8.230 nan 0.000 0.432 559 C N -0.093 118.911 119.300 -0.493 0.000 2.429 559 C HA -0.139 4.325 4.460 0.007 0.000 0.277 559 C C 2.725 177.530 174.990 -0.307 0.000 1.262 559 C CA 0.376 58.812 59.018 -0.969 0.000 1.733 559 C CB -0.631 26.310 27.740 -1.332 0.000 2.010 559 C HN 0.384 nan 8.230 nan 0.000 0.483 560 L N 0.582 121.687 121.223 -0.197 0.000 2.046 560 L HA -0.065 4.279 4.340 0.007 0.000 0.208 560 L C 2.424 179.300 176.870 0.010 0.000 1.077 560 L CA 1.555 56.349 54.840 -0.077 0.000 0.747 560 L CB -1.669 40.352 42.059 -0.063 0.000 0.896 560 L HN 0.416 nan 8.230 nan 0.000 0.432 561 L N -1.816 119.426 121.223 0.033 0.000 2.012 561 L HA -0.316 4.028 4.340 0.007 0.000 0.210 561 L C 2.636 179.610 176.870 0.173 0.000 1.073 561 L CA 1.598 56.496 54.840 0.097 0.000 0.748 561 L CB -0.419 41.691 42.059 0.085 0.000 0.891 561 L HN 0.241 nan 8.230 nan 0.000 0.431 562 Y N 0.491 120.845 120.300 0.090 0.000 2.081 562 Y HA -0.334 4.220 4.550 0.007 0.000 0.280 562 Y C 2.805 178.838 175.900 0.221 0.000 1.163 562 Y CA 2.157 60.371 58.100 0.190 0.000 1.135 562 Y CB -0.440 38.166 38.460 0.242 0.000 0.970 562 Y HN 0.188 nan 8.280 nan 0.000 0.498 563 S N 0.409 116.166 115.700 0.095 0.000 2.348 563 S HA -0.190 4.284 4.470 0.007 0.000 0.221 563 S C 2.103 176.776 174.600 0.121 0.000 1.033 563 S CA 1.633 59.849 58.200 0.027 0.000 1.010 563 S CB -0.717 62.496 63.200 0.022 0.000 0.891 563 S HN 0.445 nan 8.310 nan 0.000 0.442 564 L N -0.171 121.101 121.223 0.080 0.000 2.046 564 L HA -0.143 4.202 4.340 0.007 0.000 0.208 564 L C 2.342 179.252 176.870 0.066 0.000 1.077 564 L CA 1.587 56.456 54.840 0.048 0.000 0.747 564 L CB -0.593 41.499 42.059 0.055 0.000 0.896 564 L HN 0.333 nan 8.230 nan 0.000 0.432 565 Y N 0.766 121.061 120.300 -0.009 0.000 2.128 565 Y HA -0.251 4.303 4.550 0.007 0.000 0.284 565 Y C 2.396 178.304 175.900 0.012 0.000 1.154 565 Y CA 1.682 59.774 58.100 -0.013 0.000 1.149 565 Y CB -0.438 37.994 38.460 -0.046 0.000 0.976 565 Y HN 0.112 nan 8.280 nan 0.000 0.505 566 G N 0.271 109.085 108.800 0.024 0.000 2.442 566 G HA2 -0.266 3.698 3.960 0.007 0.000 0.219 566 G HA3 -0.266 3.698 3.960 0.007 0.000 0.219 566 G C 1.620 176.486 174.900 -0.056 0.000 1.141 566 G CA 1.335 46.493 45.100 0.095 0.000 0.763 566 G HN 0.523 nan 8.290 nan 0.000 0.554 567 I N 0.487 120.912 120.570 -0.243 0.000 2.315 567 I HA -0.137 4.037 4.170 0.007 0.000 0.248 567 I C 2.990 178.911 176.117 -0.326 0.000 1.117 567 I CA 1.162 62.085 61.300 -0.629 0.000 1.404 567 I CB -0.155 37.354 38.000 -0.818 0.000 1.071 567 I HN 0.265 nan 8.210 nan 0.000 0.419 568 S N 0.183 115.755 115.700 -0.214 0.000 2.355 568 S HA -0.202 4.272 4.470 0.007 0.000 0.222 568 S C 2.073 176.596 174.600 -0.129 0.000 1.031 568 S CA 1.228 59.347 58.200 -0.135 0.000 0.993 568 S CB -0.128 63.030 63.200 -0.069 0.000 0.859 568 S HN 0.352 nan 8.310 nan 0.000 0.453 569 Q N 0.570 120.231 119.800 -0.232 0.000 2.152 569 Q HA -0.045 4.300 4.340 0.007 0.000 0.206 569 Q C 0.692 176.670 176.000 -0.037 0.000 0.985 569 Q CA 1.256 56.946 55.803 -0.188 0.000 0.863 569 Q CB -0.176 28.384 28.738 -0.296 0.000 0.904 569 Q HN 0.519 nan 8.270 nan 0.000 0.422 570 K N -0.445 119.974 120.400 0.031 0.000 3.237 570 K HA 0.238 4.562 4.320 0.007 0.000 0.197 570 K C 1.047 177.751 176.600 0.174 0.000 1.133 570 K CA -0.082 56.268 56.287 0.105 0.000 0.944 570 K CB 0.868 33.464 32.500 0.160 0.000 0.952 570 K HN 0.107 nan 8.250 nan 0.000 0.515 571 G N 0.624 109.475 108.800 0.085 0.000 2.469 571 G HA2 -0.285 3.679 3.960 0.007 0.000 0.219 571 G HA3 -0.285 3.679 3.960 0.007 0.000 0.219 571 G C 1.376 176.359 174.900 0.139 0.000 1.150 571 G CA 1.254 46.409 45.100 0.091 0.000 0.763 571 G HN 0.524 nan 8.290 nan 0.000 0.561 572 G N 0.661 109.507 108.800 0.078 0.000 2.475 572 G HA2 -0.206 3.759 3.960 0.007 0.000 0.220 572 G HA3 -0.206 3.759 3.960 0.007 0.000 0.220 572 G C 1.449 176.366 174.900 0.029 0.000 1.125 572 G CA 1.374 46.501 45.100 0.045 0.000 0.755 572 G HN 0.362 nan 8.290 nan 0.000 0.565 573 D N 0.366 120.778 120.400 0.020 0.000 2.117 573 D HA -0.059 4.585 4.640 0.007 0.000 0.197 573 D C 2.124 178.291 176.300 -0.221 0.000 0.987 573 D CA 0.689 54.602 54.000 -0.143 0.000 0.829 573 D CB -0.348 40.279 40.800 -0.289 0.000 0.961 573 D HN 0.399 nan 8.370 nan 0.000 0.460 574 F N 0.344 120.236 119.950 -0.097 0.000 2.234 574 F HA 0.078 4.609 4.527 0.007 0.000 0.296 574 F C 2.356 178.114 175.800 -0.070 0.000 1.089 574 F CA 0.374 58.312 58.000 -0.103 0.000 1.343 574 F CB -0.475 38.444 39.000 -0.134 0.000 1.040 574 F HN -0.091 nan 8.300 nan 0.000 0.498 575 L N -0.234 121.069 121.223 0.133 0.000 2.056 575 L HA -0.162 4.182 4.340 0.007 0.000 0.207 575 L C 2.658 179.541 176.870 0.021 0.000 1.078 575 L CA 1.311 56.187 54.840 0.060 0.000 0.749 575 L CB -0.625 41.459 42.059 0.042 0.000 0.901 575 L HN 0.131 nan 8.230 nan 0.000 0.433 576 E N 0.885 121.086 120.200 0.002 0.000 2.118 576 E HA -0.198 4.156 4.350 0.007 0.000 0.195 576 E C 1.780 178.362 176.600 -0.029 0.000 0.992 576 E CA 1.500 57.888 56.400 -0.020 0.000 0.804 576 E CB -0.069 29.610 29.700 -0.035 0.000 0.741 576 E HN 0.442 nan 8.360 nan 0.000 0.458 577 G N -0.288 108.484 108.800 -0.047 0.000 3.262 577 G HA2 0.018 3.982 3.960 0.007 0.000 0.228 577 G HA3 0.018 3.982 3.960 0.007 0.000 0.228 577 G C 0.442 175.329 174.900 -0.022 0.000 1.197 577 G CA 0.446 45.515 45.100 -0.051 0.000 0.819 577 G HN 0.135 nan 8.290 nan 0.000 0.531 578 S N -0.927 114.771 115.700 -0.003 0.000 3.477 578 S HA -0.197 4.277 4.470 0.007 0.000 0.357 578 S C 1.454 176.065 174.600 0.017 0.000 1.083 578 S CA 0.836 59.041 58.200 0.008 0.000 1.042 578 S CB -1.447 61.754 63.200 0.002 0.000 0.911 578 S HN 0.558 nan 8.310 nan 0.000 0.490 579 I N -0.610 119.980 120.570 0.035 0.000 3.030 579 I HA 0.260 4.435 4.170 0.007 0.000 0.270 579 I C 0.896 177.056 176.117 0.072 0.000 1.211 579 I CA 1.057 62.392 61.300 0.057 0.000 1.479 579 I CB 0.202 38.256 38.000 0.090 0.000 1.105 579 I HN 0.348 nan 8.210 nan 0.000 0.447 580 I N -0.651 119.961 120.570 0.070 0.000 2.913 580 I HA 0.156 4.330 4.170 0.007 0.000 0.302 580 I C -0.059 176.072 176.117 0.024 0.000 1.246 580 I CA -0.584 60.738 61.300 0.036 0.000 1.010 580 I CB 2.602 40.611 38.000 0.016 0.000 1.259 580 I HN -0.065 nan 8.210 nan 0.000 0.434 581 T N 0.559 115.117 114.554 0.007 0.000 2.897 581 T HA 0.394 4.748 4.350 0.007 0.000 0.278 581 T C 1.151 175.849 174.700 -0.002 0.000 0.981 581 T CA -0.012 62.090 62.100 0.004 0.000 0.973 581 T CB 1.582 70.451 68.868 0.001 0.000 1.092 581 T HN 0.731 nan 8.240 nan 0.000 0.543 582 G N 0.195 108.994 108.800 -0.001 0.000 2.446 582 G HA2 -0.058 3.907 3.960 0.007 0.000 0.217 582 G HA3 -0.058 3.907 3.960 0.007 0.000 0.217 582 G C 1.767 176.662 174.900 -0.009 0.000 1.168 582 G CA 0.859 45.956 45.100 -0.005 0.000 0.771 582 G HN 1.111 nan 8.290 nan 0.000 0.551 583 A N 0.260 123.075 122.820 -0.008 0.000 1.940 583 A HA -0.119 4.205 4.320 0.007 0.000 0.219 583 A C 2.336 179.912 177.584 -0.013 0.000 1.176 583 A CA 2.020 54.052 52.037 -0.009 0.000 0.631 583 A CB -0.427 18.569 19.000 -0.006 0.000 0.814 583 A HN 0.477 nan 8.150 nan 0.000 0.446 584 Q N -0.843 118.947 119.800 -0.016 0.000 2.119 584 Q HA -0.025 4.319 4.340 0.007 0.000 0.201 584 Q C 2.115 178.092 176.000 -0.038 0.000 0.972 584 Q CA 1.055 56.843 55.803 -0.025 0.000 0.847 584 Q CB -0.244 28.478 28.738 -0.027 0.000 0.903 584 Q HN 0.703 nan 8.270 nan 0.000 0.433 585 L N 0.296 121.496 121.223 -0.039 0.000 2.042 585 L HA -0.232 4.112 4.340 0.007 0.000 0.210 585 L C 2.162 179.012 176.870 -0.034 0.000 1.076 585 L CA 1.162 55.972 54.840 -0.050 0.000 0.749 585 L CB -0.186 41.851 42.059 -0.037 0.000 0.893 585 L HN 0.220 nan 8.230 nan 0.000 0.432 586 S N -0.417 115.271 115.700 -0.021 0.000 2.359 586 S HA -0.269 4.205 4.470 0.007 0.000 0.224 586 S C 1.731 176.325 174.600 -0.009 0.000 1.035 586 S CA 1.550 59.742 58.200 -0.013 0.000 1.018 586 S CB -0.282 62.912 63.200 -0.010 0.000 0.876 586 S HN 0.532 nan 8.310 nan 0.000 0.448 587 Q N 0.349 120.142 119.800 -0.012 0.000 2.124 587 Q HA -0.066 4.279 4.340 0.007 0.000 0.202 587 Q C 2.284 178.280 176.000 -0.006 0.000 0.977 587 Q CA 1.156 56.955 55.803 -0.008 0.000 0.850 587 Q CB -0.429 28.303 28.738 -0.010 0.000 0.901 587 Q HN 0.348 nan 8.270 nan 0.000 0.429 588 V N 1.771 121.673 119.914 -0.020 0.000 2.255 588 V HA -0.331 3.793 4.120 0.007 0.000 0.247 588 V C 1.660 177.764 176.094 0.016 0.000 1.051 588 V CA 2.287 64.574 62.300 -0.021 0.000 1.018 588 V CB -0.715 31.068 31.823 -0.067 0.000 0.641 588 V HN 0.443 nan 8.190 nan 0.000 0.445 589 N N 0.010 118.720 118.700 0.017 0.000 2.149 589 N HA -0.164 4.580 4.740 0.007 0.000 0.188 589 N C 1.850 177.393 175.510 0.055 0.000 1.019 589 N CA 1.185 54.265 53.050 0.049 0.000 0.857 589 N CB -0.292 38.209 38.487 0.024 0.000 0.997 589 N HN 0.514 nan 8.380 nan 0.000 0.426 590 A N 1.529 124.368 122.820 0.032 0.000 1.898 590 A HA -0.069 4.255 4.320 0.007 0.000 0.216 590 A C 2.101 179.712 177.584 0.045 0.000 1.181 590 A CA 0.991 53.047 52.037 0.032 0.000 0.620 590 A CB -0.256 18.754 19.000 0.017 0.000 0.819 590 A HN 0.194 nan 8.150 nan 0.000 0.442 591 R N -0.531 119.994 120.500 0.041 0.000 2.115 591 R HA -0.023 4.321 4.340 0.007 0.000 0.230 591 R C 1.948 178.292 176.300 0.073 0.000 1.111 591 R CA 1.387 57.514 56.100 0.044 0.000 0.976 591 R CB -0.487 29.829 30.300 0.028 0.000 0.870 591 R HN 0.575 nan 8.270 nan 0.000 0.445 592 I N 1.023 121.656 120.570 0.104 0.000 2.179 592 I HA -0.313 3.861 4.170 0.007 0.000 0.242 592 I C 2.263 178.485 176.117 0.175 0.000 1.088 592 I CA 1.422 62.818 61.300 0.161 0.000 1.357 592 I CB -0.327 37.823 38.000 0.251 0.000 1.051 592 I HN 0.141 nan 8.210 nan 0.000 0.409 593 L N 0.310 121.627 121.223 0.157 0.000 2.046 593 L HA -0.240 4.104 4.340 0.007 0.000 0.208 593 L C 2.630 179.568 176.870 0.112 0.000 1.077 593 L CA 1.554 56.477 54.840 0.138 0.000 0.747 593 L CB -0.710 41.400 42.059 0.086 0.000 0.896 593 L HN 0.350 nan 8.230 nan 0.000 0.432 594 E N 0.850 121.100 120.200 0.085 0.000 2.051 594 E HA -0.230 4.124 4.350 0.007 0.000 0.192 594 E C 2.371 179.016 176.600 0.075 0.000 0.991 594 E CA 1.118 57.558 56.400 0.066 0.000 0.799 594 E CB -0.063 29.664 29.700 0.044 0.000 0.748 594 E HN 0.447 nan 8.360 nan 0.000 0.449 595 L N 0.760 122.032 121.223 0.082 0.000 2.131 595 L HA -0.196 4.148 4.340 0.007 0.000 0.210 595 L C 2.530 179.473 176.870 0.121 0.000 1.092 595 L CA 0.673 55.559 54.840 0.076 0.000 0.759 595 L CB -0.285 41.815 42.059 0.067 0.000 0.903 595 L HN 0.269 nan 8.230 nan 0.000 0.435 596 L N -1.066 120.275 121.223 0.196 0.000 2.012 596 L HA -0.242 4.103 4.340 0.007 0.000 0.210 596 L C 2.615 179.666 176.870 0.303 0.000 1.073 596 L CA 1.639 56.690 54.840 0.351 0.000 0.748 596 L CB -1.011 41.221 42.059 0.288 0.000 0.891 596 L HN 0.242 nan 8.230 nan 0.000 0.431 597 T N 0.426 115.087 114.554 0.178 0.000 2.652 597 T HA -0.175 4.179 4.350 0.007 0.000 0.267 597 T C 1.949 176.699 174.700 0.083 0.000 1.039 597 T CA 1.375 63.550 62.100 0.125 0.000 1.153 597 T CB -0.273 68.643 68.868 0.081 0.000 0.863 597 T HN 0.200 nan 8.240 nan 0.000 0.428 598 L N 0.021 121.276 121.223 0.053 0.000 2.191 598 L HA 0.002 4.346 4.340 0.007 0.000 0.212 598 L C 2.281 179.133 176.870 -0.030 0.000 1.103 598 L CA 1.001 55.847 54.840 0.010 0.000 0.769 598 L CB -0.488 41.571 42.059 0.000 0.000 0.908 598 L HN 0.296 nan 8.230 nan 0.000 0.438 599 I N -0.896 119.637 120.570 -0.060 0.000 2.480 599 I HA -0.168 4.006 4.170 0.007 0.000 0.251 599 I C 2.659 178.592 176.117 -0.306 0.000 1.124 599 I CA 0.213 61.371 61.300 -0.238 0.000 1.444 599 I CB -0.113 37.635 38.000 -0.419 0.000 1.098 599 I HN 0.162 nan 8.210 nan 0.000 0.428 600 R N 2.251 122.695 120.500 -0.094 0.000 2.189 600 R HA -0.218 4.127 4.340 0.007 0.000 0.252 600 R C -0.841 175.462 176.300 0.006 0.000 1.134 600 R CA 2.395 58.551 56.100 0.093 0.000 0.954 600 R CB -2.001 28.439 30.300 0.234 0.000 0.890 600 R HN 0.186 nan 8.270 nan 0.000 0.443 601 P HA -0.027 nan 4.420 nan 0.000 0.225 601 P C -0.018 177.264 177.300 -0.030 0.000 1.148 601 P CA 1.239 64.329 63.100 -0.016 0.000 0.779 601 P CB 0.021 31.714 31.700 -0.012 0.000 0.780 602 N N -1.652 117.026 118.700 -0.036 0.000 2.184 602 N HA 0.163 4.907 4.740 0.007 0.000 0.206 602 N C 1.413 176.918 175.510 -0.008 0.000 1.151 602 N CA 0.327 53.404 53.050 0.045 0.000 0.878 602 N CB 0.110 38.720 38.487 0.205 0.000 1.014 602 N HN -0.016 nan 8.380 nan 0.000 0.512 603 A N 0.990 123.737 122.820 -0.121 0.000 1.869 603 A HA -0.155 4.169 4.320 0.007 0.000 0.218 603 A C 2.284 179.866 177.584 -0.004 0.000 1.203 603 A CA 1.752 53.714 52.037 -0.126 0.000 0.638 603 A CB -0.853 18.120 19.000 -0.045 0.000 0.831 603 A HN 0.060 nan 8.150 nan 0.000 0.450 604 V N -0.296 119.619 119.914 0.003 0.000 2.295 604 V HA -0.236 3.888 4.120 0.007 0.000 0.246 604 V C 3.056 179.141 176.094 -0.014 0.000 1.049 604 V CA 2.034 64.331 62.300 -0.005 0.000 1.024 604 V CB -1.313 30.482 31.823 -0.048 0.000 0.648 604 V HN 0.656 nan 8.190 nan 0.000 0.447 605 A N -0.444 122.351 122.820 -0.041 0.000 1.933 605 A HA -0.145 4.179 4.320 0.007 0.000 0.218 605 A C 2.211 179.862 177.584 0.112 0.000 1.175 605 A CA 1.646 53.643 52.037 -0.067 0.000 0.628 605 A CB -0.534 18.249 19.000 -0.363 0.000 0.814 605 A HN 0.510 nan 8.150 nan 0.000 0.444 606 L N -0.979 120.355 121.223 0.186 0.000 2.201 606 L HA -0.112 4.232 4.340 0.007 0.000 0.212 606 L C 2.352 179.104 176.870 -0.196 0.000 1.105 606 L CA 0.714 55.588 54.840 0.057 0.000 0.775 606 L CB -0.206 41.817 42.059 -0.060 0.000 0.913 606 L HN 0.281 nan 8.230 nan 0.000 0.440 607 V N -0.868 118.986 119.914 -0.099 0.000 2.725 607 V HA -0.153 3.972 4.120 0.007 0.000 0.247 607 V C 1.829 177.931 176.094 0.014 0.000 1.058 607 V CA 1.210 63.480 62.300 -0.050 0.000 1.080 607 V CB -0.037 31.877 31.823 0.152 0.000 0.713 607 V HN 0.351 nan 8.190 nan 0.000 0.465 608 D N 0.816 121.233 120.400 0.030 0.000 2.144 608 D HA -0.102 4.542 4.640 0.007 0.000 0.199 608 D C 2.213 178.521 176.300 0.013 0.000 0.984 608 D CA 1.447 55.508 54.000 0.100 0.000 0.834 608 D CB -0.234 40.630 40.800 0.107 0.000 0.955 608 D HN 0.419 nan 8.370 nan 0.000 0.465 609 A N 0.184 122.955 122.820 -0.083 0.000 2.032 609 A HA -0.195 4.129 4.320 0.007 0.000 0.221 609 A C 2.030 179.504 177.584 -0.182 0.000 1.165 609 A CA 0.964 52.928 52.037 -0.121 0.000 0.645 609 A CB -1.209 17.735 19.000 -0.092 0.000 0.807 609 A HN 0.285 nan 8.150 nan 0.000 0.453 610 F N -1.155 118.693 119.950 -0.169 0.000 2.408 610 F HA -0.119 4.412 4.527 0.007 0.000 0.300 610 F C 1.249 176.682 175.800 -0.611 0.000 1.090 610 F CA 0.746 58.456 58.000 -0.484 0.000 1.427 610 F CB -0.201 38.490 39.000 -0.515 0.000 1.070 610 F HN 0.322 nan 8.300 nan 0.000 0.549 611 D N -0.789 119.520 120.400 -0.152 0.000 2.945 611 D HA -0.237 4.407 4.640 0.007 0.000 0.225 611 D C -0.283 175.938 176.300 -0.132 0.000 1.158 611 D CA 0.352 54.260 54.000 -0.153 0.000 0.805 611 D CB -1.560 39.126 40.800 -0.190 0.000 1.098 611 D HN 0.164 nan 8.370 nan 0.000 0.426 612 F N 0.737 120.726 119.950 0.064 0.000 2.484 612 F HA 0.216 4.747 4.527 0.008 0.000 0.360 612 F C 1.669 177.476 175.800 0.012 0.000 1.101 612 F CA -0.093 57.925 58.000 0.031 0.000 1.251 612 F CB 0.662 39.694 39.000 0.052 0.000 1.132 612 F HN -0.314 nan 8.300 nan 0.000 0.570 613 K N 2.384 122.899 120.400 0.191 0.000 2.144 613 K HA 0.065 4.389 4.320 0.007 0.000 0.270 613 K C 0.322 176.975 176.600 0.088 0.000 1.005 613 K CA -0.708 55.627 56.287 0.080 0.000 0.932 613 K CB 1.002 33.514 32.500 0.021 0.000 1.021 613 K HN 0.557 nan 8.250 nan 0.000 0.462 614 D N 1.661 122.100 120.400 0.066 0.000 2.149 614 D HA -0.223 4.421 4.640 0.007 0.000 0.194 614 D C 1.606 177.924 176.300 0.030 0.000 1.001 614 D CA 1.679 55.714 54.000 0.057 0.000 0.849 614 D CB 0.036 40.868 40.800 0.054 0.000 0.939 614 D HN 0.425 nan 8.370 nan 0.000 0.449 615 M N 0.451 120.061 119.600 0.017 0.000 2.108 615 M HA -0.133 4.351 4.480 0.007 0.000 0.261 615 M C 1.938 178.249 176.300 0.018 0.000 1.066 615 M CA 1.677 56.977 55.300 0.001 0.000 1.107 615 M CB -0.513 32.077 32.600 -0.016 0.000 1.356 615 M HN 0.117 nan 8.290 nan 0.000 0.406 616 T N -2.753 111.822 114.554 0.036 0.000 3.100 616 T HA 0.051 4.405 4.350 0.007 0.000 0.253 616 T C 1.474 176.177 174.700 0.005 0.000 1.118 616 T CA 0.345 62.474 62.100 0.050 0.000 1.058 616 T CB -0.180 68.735 68.868 0.078 0.000 0.953 616 T HN 0.266 nan 8.240 nan 0.000 0.515 617 L N 1.501 122.717 121.223 -0.011 0.000 2.298 617 L HA 0.489 4.833 4.340 0.007 0.000 0.209 617 L C 1.864 178.716 176.870 -0.031 0.000 1.084 617 L CA 1.073 55.871 54.840 -0.070 0.000 0.816 617 L CB -0.940 41.094 42.059 -0.041 0.000 0.967 617 L HN 0.526 nan 8.230 nan 0.000 0.460 618 G N 0.360 109.163 108.800 0.004 0.000 2.390 618 G HA2 -0.288 3.677 3.960 0.007 0.000 0.299 618 G HA3 -0.288 3.677 3.960 0.007 0.000 0.299 618 G C 0.297 175.176 174.900 -0.035 0.000 1.002 618 G CA 0.795 45.903 45.100 0.014 0.000 0.979 618 G HN 0.507 nan 8.290 nan 0.000 0.513 619 S N -1.510 114.154 115.700 -0.061 0.000 2.647 619 S HA 0.551 5.025 4.470 0.007 0.000 0.300 619 S C 1.199 175.724 174.600 -0.125 0.000 1.129 619 S CA -0.059 58.073 58.200 -0.114 0.000 1.029 619 S CB 1.919 65.064 63.200 -0.093 0.000 1.007 619 S HN 0.511 nan 8.310 nan 0.000 0.484 620 V N 6.217 126.002 119.914 -0.216 0.000 2.379 620 V HA -0.081 4.043 4.120 0.007 0.000 0.245 620 V C 2.166 178.177 176.094 -0.137 0.000 1.044 620 V CA 1.638 63.831 62.300 -0.178 0.000 1.036 620 V CB -0.614 31.047 31.823 -0.271 0.000 0.664 620 V HN 0.856 nan 8.190 nan 0.000 0.453 621 L N 0.543 121.652 121.223 -0.190 0.000 2.201 621 L HA -0.009 4.336 4.340 0.007 0.000 0.212 621 L C 2.134 178.990 176.870 -0.023 0.000 1.105 621 L CA 1.512 56.255 54.840 -0.162 0.000 0.775 621 L CB -0.762 41.026 42.059 -0.452 0.000 0.913 621 L HN 0.489 nan 8.230 nan 0.000 0.440 622 G N -0.559 108.218 108.800 -0.039 0.000 3.393 622 G HA2 0.111 4.076 3.960 0.007 0.000 0.255 622 G HA3 0.111 4.076 3.960 0.007 0.000 0.255 622 G C 0.513 175.430 174.900 0.028 0.000 1.097 622 G CA -0.538 44.571 45.100 0.015 0.000 0.780 622 G HN 0.137 nan 8.290 nan 0.000 0.540 623 R N -0.443 120.064 120.500 0.011 0.000 2.587 623 R HA -0.109 4.236 4.340 0.007 0.000 0.268 623 R C 0.936 177.275 176.300 0.065 0.000 0.978 623 R CA -0.124 56.001 56.100 0.043 0.000 1.097 623 R CB 0.357 30.670 30.300 0.021 0.000 0.917 623 R HN 0.354 nan 8.270 nan 0.000 0.414 624 Y N 2.873 123.182 120.300 0.014 0.000 2.165 624 Y HA -0.281 4.273 4.550 0.007 0.000 0.286 624 Y C 1.920 177.821 175.900 0.002 0.000 1.155 624 Y CA 2.416 60.526 58.100 0.016 0.000 1.164 624 Y CB -0.063 38.407 38.460 0.017 0.000 0.978 624 Y HN 0.767 nan 8.280 nan 0.000 0.513 625 D N -1.269 119.167 120.400 0.060 0.000 2.348 625 D HA -0.000 4.644 4.640 0.007 0.000 0.216 625 D C 1.867 178.118 176.300 -0.083 0.000 0.970 625 D CA 1.077 55.070 54.000 -0.012 0.000 0.889 625 D CB -0.794 40.047 40.800 0.068 0.000 0.912 625 D HN 0.485 nan 8.370 nan 0.000 0.524 626 G N 0.126 108.873 108.800 -0.087 0.000 2.168 626 G HA2 -0.349 3.615 3.960 0.007 0.000 0.263 626 G HA3 -0.349 3.615 3.960 0.007 0.000 0.263 626 G C -0.141 174.701 174.900 -0.098 0.000 0.977 626 G CA 0.164 45.203 45.100 -0.102 0.000 0.659 626 G HN 0.530 nan 8.290 nan 0.000 0.533 627 N N 0.582 119.247 118.700 -0.059 0.000 2.807 627 N HA 0.395 5.139 4.740 0.007 0.000 0.259 627 N C 1.498 176.969 175.510 -0.064 0.000 1.149 627 N CA -0.258 52.765 53.050 -0.046 0.000 1.042 627 N CB 1.090 39.578 38.487 0.003 0.000 1.367 627 N HN 0.148 nan 8.380 nan 0.000 0.516 628 V N 1.075 120.881 119.914 -0.179 0.000 2.256 628 V HA -0.225 3.899 4.120 0.007 0.000 0.240 628 V C 1.457 177.479 176.094 -0.119 0.000 1.036 628 V CA 1.332 63.499 62.300 -0.221 0.000 1.008 628 V CB -0.810 30.774 31.823 -0.399 0.000 0.648 628 V HN 0.615 nan 8.190 nan 0.000 0.453 629 Y N 1.264 121.608 120.300 0.073 0.000 2.102 629 Y HA -0.303 4.253 4.550 0.009 0.000 0.280 629 Y C 2.944 178.928 175.900 0.140 0.000 1.178 629 Y CA 1.871 60.031 58.100 0.099 0.000 1.146 629 Y CB -0.848 37.655 38.460 0.072 0.000 0.968 629 Y HN 0.395 nan 8.280 nan 0.000 0.504 630 E N 0.893 121.245 120.200 0.253 0.000 2.077 630 E HA -0.198 4.156 4.350 0.007 0.000 0.193 630 E C 1.656 178.399 176.600 0.239 0.000 0.989 630 E CA 1.618 58.146 56.400 0.215 0.000 0.800 630 E CB -0.801 28.985 29.700 0.143 0.000 0.746 630 E HN 0.532 nan 8.360 nan 0.000 0.452 631 N N -0.177 118.632 118.700 0.182 0.000 2.331 631 N HA -0.065 4.679 4.740 0.007 0.000 0.180 631 N C 1.896 177.550 175.510 0.240 0.000 1.019 631 N CA 1.293 54.453 53.050 0.183 0.000 0.881 631 N CB -0.074 38.480 38.487 0.112 0.000 0.972 631 N HN 0.379 nan 8.380 nan 0.000 0.435 632 L N 0.447 121.812 121.223 0.237 0.000 2.046 632 L HA -0.050 4.294 4.340 0.007 0.000 0.208 632 L C 2.050 179.146 176.870 0.376 0.000 1.077 632 L CA 1.363 56.367 54.840 0.273 0.000 0.747 632 L CB -0.912 41.308 42.059 0.269 0.000 0.896 632 L HN 0.005 nan 8.230 nan 0.000 0.432 633 F N 0.169 120.270 119.950 0.251 0.000 2.134 633 F HA -0.177 4.351 4.527 0.003 0.000 0.299 633 F C 2.423 178.353 175.800 0.217 0.000 1.097 633 F CA 1.669 59.802 58.000 0.221 0.000 1.264 633 F CB -0.122 38.976 39.000 0.163 0.000 1.001 633 F HN 0.141 nan 8.300 nan 0.000 0.479 634 E N -0.314 120.071 120.200 0.308 0.000 2.085 634 E HA -0.286 4.068 4.350 0.007 0.000 0.194 634 E C 1.906 178.604 176.600 0.163 0.000 0.994 634 E CA 1.562 58.085 56.400 0.206 0.000 0.801 634 E CB -0.920 28.926 29.700 0.244 0.000 0.743 634 E HN 0.684 nan 8.360 nan 0.000 0.453 635 W N 1.401 122.752 121.300 0.086 0.000 2.333 635 W HA -0.236 4.426 4.660 0.005 0.000 0.316 635 W C 2.444 179.034 176.519 0.120 0.000 1.215 635 W CA 2.763 60.212 57.345 0.174 0.000 1.278 635 W CB -0.551 29.016 29.460 0.179 0.000 1.154 635 W HN 0.064 nan 8.180 nan 0.000 0.486 636 A N 0.363 123.328 122.820 0.241 0.000 1.908 636 A HA -0.270 4.054 4.320 0.007 0.000 0.218 636 A C 2.062 179.456 177.584 -0.316 0.000 1.181 636 A CA 2.144 54.150 52.037 -0.052 0.000 0.627 636 A CB -1.109 17.907 19.000 0.026 0.000 0.818 636 A HN 0.411 nan 8.150 nan 0.000 0.445 637 K N -0.045 120.119 120.400 -0.394 0.000 2.103 637 K HA -0.180 4.144 4.320 0.007 0.000 0.207 637 K C 1.704 178.127 176.600 -0.296 0.000 1.048 637 K CA 1.808 57.870 56.287 -0.375 0.000 0.930 637 K CB -0.156 32.128 32.500 -0.359 0.000 0.716 637 K HN 0.472 nan 8.250 nan 0.000 0.444 638 K N 0.804 121.017 120.400 -0.311 0.000 2.432 638 K HA -0.000 4.324 4.320 0.007 0.000 0.196 638 K C 0.742 176.818 176.600 -0.872 0.000 1.038 638 K CA 0.091 56.145 56.287 -0.388 0.000 0.986 638 K CB 0.242 32.647 32.500 -0.157 0.000 0.782 638 K HN 0.069 nan 8.250 nan 0.000 0.485 639 S N 1.677 116.766 115.700 -1.019 0.000 2.558 639 S HA 0.002 4.477 4.470 0.007 0.000 0.291 639 S C -1.737 172.420 174.600 -0.738 0.000 1.306 639 S CA -1.156 56.305 58.200 -1.231 0.000 1.056 639 S CB 0.748 63.520 63.200 -0.713 0.000 0.836 639 S HN -0.104 nan 8.310 nan 0.000 0.504 640 P HA -0.109 nan 4.420 nan 0.000 0.216 640 P C 1.342 178.543 177.300 -0.166 0.000 1.153 640 P CA 0.682 63.604 63.100 -0.298 0.000 0.858 640 P CB 0.031 31.630 31.700 -0.170 0.000 0.789 641 L N -1.022 120.116 121.223 -0.142 0.000 2.549 641 L HA -0.047 4.297 4.340 0.007 0.000 0.229 641 L C 1.003 177.845 176.870 -0.047 0.000 1.158 641 L CA 1.629 56.442 54.840 -0.045 0.000 0.842 641 L CB -1.057 40.977 42.059 -0.042 0.000 0.952 641 L HN -0.016 nan 8.230 nan 0.000 0.452 642 N N -1.182 117.444 118.700 -0.124 0.000 2.273 642 N HA 0.027 4.771 4.740 0.007 0.000 0.231 642 N C 1.176 176.630 175.510 -0.093 0.000 1.134 642 N CA -0.060 52.928 53.050 -0.104 0.000 0.856 642 N CB 0.388 38.785 38.487 -0.149 0.000 1.068 642 N HN 0.120 nan 8.380 nan 0.000 0.510 643 K N 0.596 120.947 120.400 -0.082 0.000 2.209 643 K HA -0.016 4.308 4.320 0.007 0.000 0.204 643 K C 0.976 177.551 176.600 -0.043 0.000 1.048 643 K CA 0.833 57.078 56.287 -0.069 0.000 0.940 643 K CB -0.091 32.373 32.500 -0.061 0.000 0.729 643 K HN 0.374 nan 8.250 nan 0.000 0.451 644 T N -2.801 111.738 114.554 -0.025 0.000 2.900 644 T HA 0.340 4.694 4.350 0.007 0.000 0.303 644 T C 0.705 175.408 174.700 0.006 0.000 1.142 644 T CA -0.894 61.200 62.100 -0.010 0.000 1.007 644 T CB 2.245 71.107 68.868 -0.011 0.000 1.156 644 T HN -0.217 nan 8.240 nan 0.000 0.490 645 E N 0.661 120.865 120.200 0.008 0.000 2.110 645 E HA 0.027 4.381 4.350 0.007 0.000 0.193 645 E C 0.704 177.315 176.600 0.018 0.000 0.988 645 E CA 0.978 57.383 56.400 0.008 0.000 0.804 645 E CB -0.032 29.671 29.700 0.004 0.000 0.745 645 E HN 0.551 nan 8.360 nan 0.000 0.458 646 V N 1.731 121.670 119.914 0.041 0.000 2.459 646 V HA 0.123 4.247 4.120 0.007 0.000 0.295 646 V C 0.145 176.328 176.094 0.148 0.000 1.029 646 V CA -0.787 61.558 62.300 0.075 0.000 0.874 646 V CB 1.882 33.764 31.823 0.100 0.000 0.985 646 V HN 0.226 nan 8.190 nan 0.000 0.438 647 H N 3.384 122.513 119.070 0.099 0.000 2.610 647 H HA 0.287 4.847 4.556 0.006 0.000 0.336 647 H C 1.244 176.689 175.328 0.195 0.000 1.087 647 H CA 0.573 56.690 56.048 0.114 0.000 1.405 647 H CB 1.864 31.683 29.762 0.095 0.000 1.460 647 H HN 0.936 nan 8.280 nan 0.000 0.538 648 E N 2.741 122.714 120.200 -0.379 0.000 2.136 648 E HA -0.269 4.085 4.350 0.007 0.000 0.202 648 E C 2.118 178.777 176.600 0.099 0.000 1.019 648 E CA 2.241 58.530 56.400 -0.184 0.000 0.819 648 E CB -0.982 28.532 29.700 -0.310 0.000 0.739 648 E HN 0.797 nan 8.360 nan 0.000 0.458 649 S N -0.794 115.088 115.700 0.302 0.000 2.440 649 S HA -0.237 4.237 4.470 0.007 0.000 0.240 649 S C 2.015 176.832 174.600 0.362 0.000 1.014 649 S CA 1.548 60.017 58.200 0.449 0.000 0.980 649 S CB -0.683 62.868 63.200 0.585 0.000 0.775 649 S HN 0.740 nan 8.310 nan 0.000 0.499 650 Y N 2.965 123.428 120.300 0.273 0.000 2.114 650 Y HA -0.168 4.386 4.550 0.008 0.000 0.284 650 Y C 2.277 178.222 175.900 0.076 0.000 1.143 650 Y CA 2.044 60.235 58.100 0.151 0.000 1.135 650 Y CB -1.035 37.476 38.460 0.086 0.000 0.980 650 Y HN 0.354 nan 8.280 nan 0.000 0.499 651 H N 0.556 119.516 119.070 -0.183 0.000 2.293 651 H HA -0.104 4.459 4.556 0.012 0.000 0.300 651 H C 1.988 177.147 175.328 -0.282 0.000 1.082 651 H CA 2.142 58.015 56.048 -0.291 0.000 1.308 651 H CB -0.485 29.213 29.762 -0.107 0.000 1.375 651 H HN 0.478 nan 8.280 nan 0.000 0.495 652 K N -0.378 119.935 120.400 -0.146 0.000 2.525 652 K HA -0.028 4.296 4.320 0.007 0.000 0.192 652 K C 0.367 176.579 176.600 -0.645 0.000 1.029 652 K CA 1.269 57.309 56.287 -0.413 0.000 1.029 652 K CB 0.323 32.495 32.500 -0.547 0.000 0.814 652 K HN 0.448 nan 8.250 nan 0.000 0.503 653 H N -0.771 118.288 119.070 -0.018 0.000 2.636 653 H HA 0.104 4.662 4.556 0.005 0.000 0.202 653 H C 0.101 175.403 175.328 -0.043 0.000 0.870 653 H CA -0.265 55.776 56.048 -0.013 0.000 0.943 653 H CB 0.309 30.090 29.762 0.031 0.000 1.259 653 H HN 0.036 nan 8.280 nan 0.000 0.440 654 L N 2.161 123.411 121.223 0.046 0.000 3.064 654 L HA 0.490 4.835 4.340 0.007 0.000 0.233 654 L C 0.207 176.929 176.870 -0.247 0.000 1.333 654 L CA 0.383 55.221 54.840 -0.003 0.000 1.140 654 L CB -1.114 41.037 42.059 0.154 0.000 1.519 654 L HN 0.380 nan 8.230 nan 0.000 0.493 655 K N 0.000 120.232 120.400 -0.280 0.000 2.780 655 K HA 0.000 4.324 4.320 0.007 0.000 0.191 655 K CA 0.000 56.071 56.287 -0.361 0.000 0.838 655 K CB 0.000 31.991 32.500 -0.848 0.000 1.064 655 K HN 0.000 nan 8.250 nan 0.000 0.543