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 1hrd_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKYVDRVIAE VEKKYADEPE FVQTVEEVLS SLGPVVDAHP EYEEVALLER DATA SEQUENCE MVIPERVIEF RVPWEDDNGK VHVNTGYRVQ FNGAIGPYKG GLRFAPSVNL DATA SEQUENCE SIMKFLGFEQ AFKDSLTTLP MGGAKGGSDF DPNGKSDREV MRFCQAFMTE DATA SEQUENCE LYRHIGPDID VPAGDLGVGA REIGYMYGQY RKIVGGFYNG VLTGKARSFG DATA SEQUENCE GSLVRPEATG YGSVYYVEAV MKHENDTLVG KTVALAGFGN VAWGAAKKLA DATA SEQUENCE ELGAKAVTLS GPDGYIYDPE GITTEEKINY MLEMRASGRN KVQDYADKFG DATA SEQUENCE VQFFPGEKPW GQKVDIIMPC ATQNDVDLEQ AKKIVANNVK YYIEVANMPT DATA SEQUENCE TNEALRFLMQ QPNMVVAPSK AVNAGGVLVS GFEMSQNSER LSWTAEEVDS DATA SEQUENCE KLHQVMTDIH DGSAAAAERY GLGYNLVAGA NIVGFQKIAD AMMAQGIAW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.224 58.200 0.040 0.000 1.107 1 S CB 0.000 63.231 63.200 0.051 0.000 0.593 2 K N 2.076 122.527 120.400 0.085 0.000 2.026 2 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 2 K C 1.690 178.385 176.600 0.159 0.000 1.048 2 K CA 1.564 57.906 56.287 0.092 0.000 0.929 2 K CB -0.354 32.193 32.500 0.079 0.000 0.713 2 K HN 0.688 nan 8.250 nan 0.000 0.439 3 Y N 1.744 122.065 120.300 0.036 0.000 2.030 3 Y HA -0.287 4.263 4.550 -0.001 0.000 0.274 3 Y C 1.995 177.923 175.900 0.046 0.000 1.153 3 Y CA 1.292 59.424 58.100 0.054 0.000 1.115 3 Y CB -0.873 37.634 38.460 0.079 0.000 0.969 3 Y HN -0.188 nan 8.280 nan 0.000 0.488 4 V N 1.067 121.006 119.914 0.042 0.000 2.282 4 V HA -0.345 3.774 4.120 -0.001 0.000 0.249 4 V C 2.285 178.354 176.094 -0.042 0.000 1.057 4 V CA 2.281 64.508 62.300 -0.122 0.000 1.032 4 V CB -0.820 30.928 31.823 -0.124 0.000 0.645 4 V HN 0.344 nan 8.190 nan 0.000 0.447 5 D N -0.299 120.107 120.400 0.010 0.000 2.104 5 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 5 D C 2.255 178.572 176.300 0.028 0.000 0.994 5 D CA 1.853 55.858 54.000 0.009 0.000 0.830 5 D CB -0.332 40.479 40.800 0.019 0.000 0.959 5 D HN 0.492 nan 8.370 nan 0.000 0.452 6 R N 0.834 121.377 120.500 0.071 0.000 2.073 6 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 6 R C 2.107 178.459 176.300 0.087 0.000 1.134 6 R CA 1.288 57.441 56.100 0.089 0.000 0.952 6 R CB -0.549 29.837 30.300 0.142 0.000 0.850 6 R HN -0.004 nan 8.270 nan 0.000 0.433 7 V N 1.680 121.652 119.914 0.097 0.000 2.332 7 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 7 V C 2.462 178.573 176.094 0.029 0.000 1.055 7 V CA 1.968 64.312 62.300 0.073 0.000 1.038 7 V CB -0.422 31.401 31.823 -0.001 0.000 0.651 7 V HN 0.375 nan 8.190 nan 0.000 0.450 8 I N 0.373 120.936 120.570 -0.012 0.000 2.208 8 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 8 I C 2.747 178.858 176.117 -0.009 0.000 1.097 8 I CA 1.665 62.943 61.300 -0.037 0.000 1.363 8 I CB -0.985 36.982 38.000 -0.056 0.000 1.051 8 I HN 0.338 nan 8.210 nan 0.000 0.413 9 A N 1.305 124.131 122.820 0.010 0.000 1.859 9 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 9 A C 2.207 179.810 177.584 0.031 0.000 1.198 9 A CA 1.991 54.038 52.037 0.017 0.000 0.629 9 A CB -0.802 18.212 19.000 0.024 0.000 0.830 9 A HN 0.524 nan 8.150 nan 0.000 0.446 10 E N -0.264 119.966 120.200 0.051 0.000 2.130 10 E HA -0.169 4.181 4.350 -0.001 0.000 0.196 10 E C 1.964 178.617 176.600 0.089 0.000 0.998 10 E CA 1.471 57.910 56.400 0.065 0.000 0.806 10 E CB -0.522 29.231 29.700 0.089 0.000 0.738 10 E HN 0.430 nan 8.360 nan 0.000 0.459 11 V N 1.671 121.657 119.914 0.120 0.000 2.427 11 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 11 V C 2.108 178.321 176.094 0.198 0.000 1.051 11 V CA 1.900 64.337 62.300 0.228 0.000 1.048 11 V CB -0.497 31.378 31.823 0.087 0.000 0.666 11 V HN 0.222 nan 8.190 nan 0.000 0.456 12 E N -0.195 120.050 120.200 0.075 0.000 2.077 12 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 12 E C 2.246 178.872 176.600 0.043 0.000 0.989 12 E CA 1.308 57.736 56.400 0.046 0.000 0.800 12 E CB -0.096 29.609 29.700 0.008 0.000 0.746 12 E HN 0.403 nan 8.360 nan 0.000 0.452 13 K N 1.121 121.535 120.400 0.023 0.000 1.984 13 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 13 K C 1.999 178.569 176.600 -0.051 0.000 1.046 13 K CA 1.286 57.569 56.287 -0.007 0.000 0.934 13 K CB -0.035 32.459 32.500 -0.010 0.000 0.717 13 K HN -0.144 nan 8.250 nan 0.000 0.438 14 K N -0.890 119.445 120.400 -0.109 0.000 2.097 14 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 14 K C 0.412 176.693 176.600 -0.531 0.000 1.049 14 K CA 1.422 57.497 56.287 -0.354 0.000 0.933 14 K CB 0.055 32.256 32.500 -0.499 0.000 0.717 14 K HN 0.184 nan 8.250 nan 0.000 0.442 15 Y N -0.510 119.840 120.300 0.083 0.000 2.751 15 Y HA 0.381 4.930 4.550 -0.001 0.000 0.289 15 Y C 1.146 177.097 175.900 0.086 0.000 1.110 15 Y CA -0.237 57.931 58.100 0.114 0.000 1.251 15 Y CB 0.252 38.855 38.460 0.238 0.000 1.178 15 Y HN 0.064 nan 8.280 nan 0.000 0.540 16 A N 0.587 123.475 122.820 0.114 0.000 1.997 16 A HA -0.259 4.060 4.320 -0.001 0.000 0.221 16 A C 1.902 179.536 177.584 0.084 0.000 1.172 16 A CA 2.284 54.367 52.037 0.077 0.000 0.645 16 A CB -0.399 18.620 19.000 0.032 0.000 0.813 16 A HN 0.592 nan 8.150 nan 0.000 0.454 17 D N -0.638 119.822 120.400 0.099 0.000 2.340 17 D HA 0.001 4.641 4.640 -0.001 0.000 0.220 17 D C 0.227 176.598 176.300 0.120 0.000 1.039 17 D CA 0.321 54.375 54.000 0.090 0.000 0.866 17 D CB -0.255 40.587 40.800 0.071 0.000 0.913 17 D HN 0.558 nan 8.370 nan 0.000 0.523 18 E N 1.240 121.546 120.200 0.177 0.000 3.312 18 E HA 0.141 4.491 4.350 -0.001 0.000 0.215 18 E C -1.761 174.941 176.600 0.170 0.000 1.160 18 E CA -1.793 54.729 56.400 0.203 0.000 1.267 18 E CB 1.372 31.248 29.700 0.294 0.000 1.361 18 E HN 0.067 nan 8.360 nan 0.000 0.433 19 P HA -0.260 nan 4.420 nan 0.000 0.217 19 P C 0.827 178.111 177.300 -0.026 0.000 1.162 19 P CA 1.470 64.584 63.100 0.024 0.000 0.901 19 P CB 0.392 32.093 31.700 0.002 0.000 0.793 20 E N -0.961 119.218 120.200 -0.035 0.000 2.049 20 E HA -0.190 4.160 4.350 -0.001 0.000 0.198 20 E C 1.920 178.459 176.600 -0.103 0.000 1.007 20 E CA 1.147 57.434 56.400 -0.188 0.000 0.809 20 E CB -1.249 28.345 29.700 -0.177 0.000 0.749 20 E HN 0.201 nan 8.360 nan 0.000 0.450 21 F N 1.027 120.965 119.950 -0.020 0.000 2.126 21 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 21 F C 1.993 177.730 175.800 -0.105 0.000 1.096 21 F CA 1.056 59.057 58.000 0.001 0.000 1.255 21 F CB -0.461 38.533 39.000 -0.010 0.000 0.997 21 F HN -0.146 nan 8.300 nan 0.000 0.479 22 V N 0.654 120.432 119.914 -0.227 0.000 2.287 22 V HA -0.373 3.746 4.120 -0.001 0.000 0.248 22 V C 2.396 178.307 176.094 -0.306 0.000 1.053 22 V CA 2.386 64.507 62.300 -0.298 0.000 1.027 22 V CB -1.021 30.757 31.823 -0.075 0.000 0.646 22 V HN 0.418 nan 8.190 nan 0.000 0.447 23 Q N -0.325 119.336 119.800 -0.232 0.000 2.030 23 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 23 Q C 2.404 178.272 176.000 -0.219 0.000 0.986 23 Q CA 2.293 57.970 55.803 -0.209 0.000 0.843 23 Q CB -0.541 28.068 28.738 -0.215 0.000 0.904 23 Q HN 0.650 nan 8.270 nan 0.000 0.420 24 T N 0.822 115.235 114.554 -0.235 0.000 2.635 24 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 24 T C 2.044 176.633 174.700 -0.184 0.000 1.040 24 T CA 1.591 63.617 62.100 -0.123 0.000 1.156 24 T CB -0.433 68.460 68.868 0.043 0.000 0.863 24 T HN 0.055 nan 8.240 nan 0.000 0.430 25 V N 1.350 120.969 119.914 -0.492 0.000 2.282 25 V HA -0.241 3.879 4.120 -0.001 0.000 0.249 25 V C 2.528 178.462 176.094 -0.266 0.000 1.057 25 V CA 2.331 64.296 62.300 -0.559 0.000 1.032 25 V CB -0.719 30.595 31.823 -0.849 0.000 0.645 25 V HN 0.548 nan 8.190 nan 0.000 0.447 26 E N 0.673 120.721 120.200 -0.253 0.000 2.033 26 E HA -0.310 4.040 4.350 -0.001 0.000 0.199 26 E C 2.281 178.799 176.600 -0.138 0.000 1.011 26 E CA 2.222 58.520 56.400 -0.171 0.000 0.815 26 E CB -0.436 29.170 29.700 -0.157 0.000 0.755 26 E HN 0.723 nan 8.360 nan 0.000 0.451 27 E N -0.132 119.991 120.200 -0.129 0.000 2.058 27 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 27 E C 2.155 178.683 176.600 -0.120 0.000 0.997 27 E CA 1.800 58.134 56.400 -0.109 0.000 0.801 27 E CB -0.109 29.533 29.700 -0.096 0.000 0.746 27 E HN 0.273 nan 8.360 nan 0.000 0.450 28 V N 1.524 121.373 119.914 -0.109 0.000 2.307 28 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 28 V C 2.547 178.508 176.094 -0.222 0.000 1.045 28 V CA 1.575 63.769 62.300 -0.176 0.000 1.024 28 V CB -0.417 31.323 31.823 -0.139 0.000 0.651 28 V HN 0.340 nan 8.190 nan 0.000 0.449 29 L N 0.678 121.805 121.223 -0.160 0.000 2.156 29 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 29 L C 2.744 179.495 176.870 -0.200 0.000 1.095 29 L CA 1.490 56.213 54.840 -0.195 0.000 0.770 29 L CB -0.833 41.136 42.059 -0.150 0.000 0.914 29 L HN 0.547 nan 8.230 nan 0.000 0.439 30 S N -0.369 115.237 115.700 -0.157 0.000 2.402 30 S HA -0.228 4.241 4.470 -0.001 0.000 0.233 30 S C 2.039 176.552 174.600 -0.144 0.000 1.030 30 S CA 1.431 59.552 58.200 -0.132 0.000 1.003 30 S CB -0.710 62.427 63.200 -0.106 0.000 0.813 30 S HN 0.513 nan 8.310 nan 0.000 0.477 31 S N 0.124 115.722 115.700 -0.169 0.000 2.603 31 S HA 0.182 4.652 4.470 -0.001 0.000 0.229 31 S C 1.144 175.610 174.600 -0.224 0.000 0.972 31 S CA 0.006 58.101 58.200 -0.175 0.000 0.935 31 S CB -0.275 62.820 63.200 -0.175 0.000 0.769 31 S HN 0.348 nan 8.310 nan 0.000 0.536 32 L N 0.892 121.948 121.223 -0.279 0.000 2.766 32 L HA 0.484 4.824 4.340 -0.001 0.000 0.242 32 L C 2.232 178.927 176.870 -0.292 0.000 1.136 32 L CA 0.371 54.986 54.840 -0.374 0.000 0.933 32 L CB -0.806 40.876 42.059 -0.629 0.000 1.241 32 L HN 0.388 nan 8.230 nan 0.000 0.522 33 G N 1.991 110.678 108.800 -0.189 0.000 2.679 33 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.222 33 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.222 33 G C -0.548 174.298 174.900 -0.089 0.000 1.164 33 G CA 1.318 46.351 45.100 -0.111 0.000 0.769 33 G HN 0.330 nan 8.290 nan 0.000 0.610 34 P HA -0.052 nan 4.420 nan 0.000 0.216 34 P C 2.089 179.281 177.300 -0.181 0.000 1.150 34 P CA 1.310 64.365 63.100 -0.075 0.000 0.837 34 P CB -0.269 31.414 31.700 -0.029 0.000 0.786 35 V N -0.091 119.590 119.914 -0.388 0.000 2.270 35 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 35 V C 2.724 178.882 176.094 0.107 0.000 1.043 35 V CA 1.717 63.796 62.300 -0.369 0.000 1.014 35 V CB -1.386 30.241 31.823 -0.327 0.000 0.645 35 V HN -0.057 nan 8.190 nan 0.000 0.447 36 V N 0.322 120.275 119.914 0.066 0.000 2.295 36 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 36 V C 2.331 178.508 176.094 0.137 0.000 1.049 36 V CA 2.210 64.641 62.300 0.219 0.000 1.024 36 V CB -0.794 31.109 31.823 0.133 0.000 0.648 36 V HN 0.527 nan 8.190 nan 0.000 0.447 37 D N 0.532 120.967 120.400 0.058 0.000 2.190 37 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 37 D C 1.917 178.212 176.300 -0.009 0.000 0.992 37 D CA 1.695 55.718 54.000 0.038 0.000 0.854 37 D CB -0.143 40.672 40.800 0.026 0.000 0.936 37 D HN 0.505 nan 8.370 nan 0.000 0.462 38 A N -0.376 122.412 122.820 -0.053 0.000 2.275 38 A HA -0.014 4.306 4.320 -0.001 0.000 0.212 38 A C 0.310 177.574 177.584 -0.534 0.000 1.201 38 A CA 0.156 52.066 52.037 -0.212 0.000 0.843 38 A CB 0.019 18.941 19.000 -0.130 0.000 0.873 38 A HN 0.174 nan 8.150 nan 0.000 0.492 39 H N -0.291 118.673 119.070 -0.176 0.000 2.348 39 H HA 0.195 4.750 4.556 -0.001 0.000 0.232 39 H C -2.181 172.938 175.328 -0.348 0.000 1.419 39 H CA -1.610 54.142 56.048 -0.494 0.000 1.416 39 H CB 0.726 29.670 29.762 -1.363 0.000 1.510 39 H HN 0.243 nan 8.280 nan 0.000 0.507 40 P HA -0.180 nan 4.420 nan 0.000 0.219 40 P C 1.504 178.835 177.300 0.052 0.000 1.146 40 P CA 1.084 64.190 63.100 0.010 0.000 0.808 40 P CB 0.415 32.109 31.700 -0.010 0.000 0.779 41 E N -1.171 119.061 120.200 0.053 0.000 2.150 41 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 41 E C 1.586 178.355 176.600 0.281 0.000 0.985 41 E CA 1.042 57.522 56.400 0.132 0.000 0.814 41 E CB -1.170 28.610 29.700 0.133 0.000 0.752 41 E HN 0.203 nan 8.360 nan 0.000 0.466 42 Y N 1.934 122.352 120.300 0.197 0.000 2.165 42 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 42 Y C 2.406 178.447 175.900 0.235 0.000 1.155 42 Y CA 1.167 59.416 58.100 0.249 0.000 1.164 42 Y CB -0.876 37.810 38.460 0.378 0.000 0.978 42 Y HN 0.231 nan 8.280 nan 0.000 0.513 43 E N 0.236 120.610 120.200 0.289 0.000 2.051 43 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 43 E C 1.926 178.486 176.600 -0.067 0.000 0.991 43 E CA 1.225 57.524 56.400 -0.167 0.000 0.799 43 E CB -0.042 29.373 29.700 -0.476 0.000 0.748 43 E HN 0.524 nan 8.360 nan 0.000 0.449 44 E N -0.233 119.977 120.200 0.016 0.000 2.171 44 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 44 E C 1.711 178.348 176.600 0.061 0.000 0.997 44 E CA 1.433 57.851 56.400 0.029 0.000 0.810 44 E CB 0.126 29.857 29.700 0.052 0.000 0.738 44 E HN 0.294 nan 8.360 nan 0.000 0.467 45 V N -3.299 116.681 119.914 0.110 0.000 3.271 45 V HA 0.562 4.682 4.120 -0.001 0.000 0.327 45 V C 0.636 176.814 176.094 0.139 0.000 1.389 45 V CA 0.055 62.425 62.300 0.115 0.000 1.156 45 V CB -0.140 31.757 31.823 0.124 0.000 1.103 45 V HN 0.136 nan 8.190 nan 0.000 0.453 46 A N 0.194 123.105 122.820 0.151 0.000 2.745 46 A HA -0.269 4.051 4.320 -0.001 0.000 0.296 46 A C 1.157 178.903 177.584 0.270 0.000 1.500 46 A CA 1.342 53.508 52.037 0.215 0.000 0.766 46 A CB -2.090 17.008 19.000 0.163 0.000 1.030 46 A HN 1.043 nan 8.150 nan 0.000 0.489 47 L N -0.778 120.626 121.223 0.301 0.000 1.990 47 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 47 L C 2.367 179.364 176.870 0.211 0.000 1.072 47 L CA 2.817 57.783 54.840 0.210 0.000 0.755 47 L CB -0.288 41.834 42.059 0.105 0.000 0.889 47 L HN 0.654 nan 8.230 nan 0.000 0.432 48 L N -1.113 120.261 121.223 0.251 0.000 2.141 48 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 48 L C 2.421 179.411 176.870 0.200 0.000 1.094 48 L CA 1.050 55.980 54.840 0.151 0.000 0.763 48 L CB -0.778 41.203 42.059 -0.130 0.000 0.908 48 L HN 0.270 nan 8.230 nan 0.000 0.437 49 E N 0.287 120.634 120.200 0.245 0.000 2.110 49 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 49 E C 2.290 179.022 176.600 0.221 0.000 0.988 49 E CA 0.985 57.524 56.400 0.231 0.000 0.804 49 E CB -0.103 29.738 29.700 0.235 0.000 0.745 49 E HN 0.367 nan 8.360 nan 0.000 0.458 50 R N -0.051 120.577 120.500 0.214 0.000 2.075 50 R HA 0.083 4.423 4.340 -0.001 0.000 0.226 50 R C 2.361 178.799 176.300 0.229 0.000 1.114 50 R CA 1.250 57.472 56.100 0.204 0.000 0.972 50 R CB -0.214 30.198 30.300 0.186 0.000 0.869 50 R HN 0.229 nan 8.270 nan 0.000 0.437 51 M N 0.969 120.719 119.600 0.251 0.000 2.202 51 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 51 M C 2.325 178.954 176.300 0.549 0.000 1.063 51 M CA 1.487 56.992 55.300 0.341 0.000 1.097 51 M CB -0.535 32.269 32.600 0.339 0.000 1.382 51 M HN 0.114 nan 8.290 nan 0.000 0.413 52 V N -1.779 118.398 119.914 0.438 0.000 3.141 52 V HA 0.082 4.202 4.120 -0.001 0.000 0.265 52 V C 1.020 177.382 176.094 0.446 0.000 1.126 52 V CA 0.668 63.248 62.300 0.466 0.000 1.141 52 V CB -0.860 31.106 31.823 0.238 0.000 0.743 52 V HN 0.287 nan 8.190 nan 0.000 0.492 53 I N 2.588 123.308 120.570 0.251 0.000 2.339 53 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 53 I C -2.365 173.570 176.117 -0.303 0.000 0.994 53 I CA -2.345 58.939 61.300 -0.027 0.000 1.191 53 I CB 1.833 39.874 38.000 0.069 0.000 1.343 53 I HN 0.056 nan 8.210 nan 0.000 0.458 54 P HA 0.047 nan 4.420 nan 0.000 0.267 54 P C 0.306 177.275 177.300 -0.551 0.000 1.200 54 P CA 0.057 62.489 63.100 -1.114 0.000 0.772 54 P CB 0.758 31.753 31.700 -1.175 0.000 0.855 55 E N 1.285 121.148 120.200 -0.562 0.000 2.038 55 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 55 E C 0.883 177.181 176.600 -0.504 0.000 1.000 55 E CA 1.247 57.179 56.400 -0.780 0.000 0.803 55 E CB 0.121 29.090 29.700 -1.219 0.000 0.750 55 E HN 0.358 nan 8.360 nan 0.000 0.448 56 R N -0.056 120.178 120.500 -0.444 0.000 2.584 56 R HA 0.389 4.728 4.340 -0.001 0.000 0.276 56 R C -1.950 174.176 176.300 -0.290 0.000 1.046 56 R CA -0.376 55.562 56.100 -0.271 0.000 0.906 56 R CB 1.932 32.104 30.300 -0.213 0.000 1.215 56 R HN -0.118 nan 8.270 nan 0.000 0.449 57 V N 5.479 125.274 119.914 -0.198 0.000 2.604 57 V HA 0.575 4.695 4.120 -0.001 0.000 0.305 57 V C -0.586 175.425 176.094 -0.139 0.000 1.043 57 V CA -0.699 61.500 62.300 -0.168 0.000 0.888 57 V CB 1.940 33.682 31.823 -0.134 0.000 0.995 57 V HN 0.616 nan 8.190 nan 0.000 0.429 58 I N 3.765 124.255 120.570 -0.133 0.000 2.545 58 I HA 0.559 4.728 4.170 -0.001 0.000 0.292 58 I C -0.301 175.771 176.117 -0.074 0.000 1.040 58 I CA -0.202 61.007 61.300 -0.153 0.000 1.068 58 I CB 2.140 39.920 38.000 -0.366 0.000 1.251 58 I HN 0.598 nan 8.210 nan 0.000 0.424 59 E N 5.756 125.903 120.200 -0.088 0.000 2.317 59 E HA 0.757 5.107 4.350 -0.001 0.000 0.270 59 E C -1.570 175.004 176.600 -0.043 0.000 0.885 59 E CA -0.756 55.483 56.400 -0.270 0.000 0.760 59 E CB 2.823 32.294 29.700 -0.381 0.000 1.227 59 E HN 0.415 nan 8.360 nan 0.000 0.434 60 F N -1.573 118.223 119.950 -0.256 0.000 2.713 60 F HA 0.512 5.039 4.527 -0.001 0.000 0.311 60 F C -0.719 175.020 175.800 -0.101 0.000 1.141 60 F CA -1.385 56.520 58.000 -0.158 0.000 0.939 60 F CB 0.922 39.832 39.000 -0.150 0.000 1.325 60 F HN 0.199 nan 8.300 nan 0.000 0.453 61 R N 0.933 121.523 120.500 0.149 0.000 2.490 61 R HA 0.702 5.042 4.340 -0.001 0.000 0.280 61 R C -1.628 174.780 176.300 0.179 0.000 1.077 61 R CA -0.416 55.745 56.100 0.101 0.000 1.065 61 R CB 1.183 31.534 30.300 0.085 0.000 1.003 61 R HN 0.705 nan 8.270 nan 0.000 0.470 62 V N 6.761 126.778 119.914 0.170 0.000 2.443 62 V HA 0.301 4.421 4.120 -0.001 0.000 0.272 62 V C -2.367 173.909 176.094 0.302 0.000 1.002 62 V CA -1.643 60.785 62.300 0.212 0.000 0.840 62 V CB 1.291 33.225 31.823 0.185 0.000 1.042 62 V HN 0.811 nan 8.190 nan 0.000 0.446 63 P HA 0.469 nan 4.420 nan 0.000 0.288 63 P C -0.921 176.554 177.300 0.291 0.000 1.267 63 P CA -0.225 62.989 63.100 0.191 0.000 0.815 63 P CB 1.180 32.930 31.700 0.083 0.000 0.989 64 W N 1.228 122.612 121.300 0.140 0.000 3.213 64 W HA 0.525 5.185 4.660 -0.000 0.000 0.318 64 W C -1.570 175.067 176.519 0.197 0.000 1.248 64 W CA -0.843 56.584 57.345 0.137 0.000 1.187 64 W CB 0.962 30.517 29.460 0.158 0.000 1.403 64 W HN 0.395 nan 8.180 nan 0.000 0.556 65 E N 1.927 122.294 120.200 0.280 0.000 2.214 65 E HA 0.293 4.642 4.350 -0.001 0.000 0.274 65 E C -0.529 176.257 176.600 0.310 0.000 0.977 65 E CA -0.391 56.094 56.400 0.142 0.000 0.827 65 E CB 1.644 31.410 29.700 0.109 0.000 1.130 65 E HN 0.378 nan 8.360 nan 0.000 0.394 66 D N 2.051 122.571 120.400 0.201 0.000 2.487 66 D HA 0.107 4.747 4.640 -0.001 0.000 0.262 66 D C 0.234 176.655 176.300 0.201 0.000 1.130 66 D CA -0.436 53.742 54.000 0.297 0.000 1.038 66 D CB 0.599 41.546 40.800 0.246 0.000 1.142 66 D HN 0.275 nan 8.370 nan 0.000 0.575 67 D N -1.080 119.431 120.400 0.185 0.000 2.311 67 D HA -0.112 4.528 4.640 -0.001 0.000 0.212 67 D C 0.676 177.031 176.300 0.091 0.000 0.972 67 D CA 0.952 55.026 54.000 0.123 0.000 0.887 67 D CB -0.341 40.523 40.800 0.107 0.000 0.915 67 D HN 0.469 nan 8.370 nan 0.000 0.497 68 N N -1.020 117.736 118.700 0.094 0.000 2.325 68 N HA 0.187 4.927 4.740 -0.001 0.000 0.182 68 N C 1.147 176.685 175.510 0.046 0.000 1.088 68 N CA 0.524 53.612 53.050 0.064 0.000 0.879 68 N CB 0.970 39.496 38.487 0.064 0.000 0.983 68 N HN 0.114 nan 8.380 nan 0.000 0.471 69 G N 1.149 109.982 108.800 0.055 0.000 2.131 69 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.223 69 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.223 69 G C -0.045 174.851 174.900 -0.007 0.000 0.990 69 G CA -0.229 44.889 45.100 0.029 0.000 0.671 69 G HN 0.309 nan 8.290 nan 0.000 0.521 70 K N 0.508 120.905 120.400 -0.006 0.000 2.143 70 K HA 0.620 4.940 4.320 -0.001 0.000 0.272 70 K C 0.272 176.740 176.600 -0.221 0.000 1.001 70 K CA -0.604 55.618 56.287 -0.108 0.000 0.915 70 K CB 1.203 33.647 32.500 -0.094 0.000 1.047 70 K HN 0.015 nan 8.250 nan 0.000 0.458 71 V N 4.713 124.415 119.914 -0.354 0.000 2.481 71 V HA 0.295 4.414 4.120 -0.001 0.000 0.286 71 V C -0.127 175.502 176.094 -0.775 0.000 1.042 71 V CA -0.586 61.468 62.300 -0.411 0.000 0.928 71 V CB 1.217 32.902 31.823 -0.229 0.000 0.986 71 V HN 0.800 nan 8.190 nan 0.000 0.462 72 H N 2.193 120.873 119.070 -0.651 0.000 2.834 72 H HA 0.773 5.329 4.556 -0.001 0.000 0.369 72 H C -1.307 173.798 175.328 -0.372 0.000 1.174 72 H CA -0.668 55.019 56.048 -0.602 0.000 1.165 72 H CB 2.532 31.678 29.762 -1.027 0.000 1.820 72 H HN 0.424 nan 8.280 nan 0.000 0.558 73 V N 1.770 121.718 119.914 0.057 0.000 2.686 73 V HA 0.302 4.421 4.120 -0.001 0.000 0.306 73 V C -0.502 175.773 176.094 0.301 0.000 1.065 73 V CA -0.855 61.553 62.300 0.179 0.000 0.894 73 V CB 1.845 33.719 31.823 0.086 0.000 1.004 73 V HN 0.759 nan 8.190 nan 0.000 0.424 74 N N 0.736 119.672 118.700 0.395 0.000 2.761 74 N HA 0.772 5.512 4.740 -0.001 0.000 0.283 74 N C -1.009 174.625 175.510 0.208 0.000 1.377 74 N CA -0.699 52.558 53.050 0.345 0.000 0.791 74 N CB 2.159 40.934 38.487 0.481 0.000 1.540 74 N HN 0.702 nan 8.380 nan 0.000 0.539 75 T N -0.368 114.260 114.554 0.124 0.000 2.829 75 T HA 0.687 5.037 4.350 -0.001 0.000 0.280 75 T C -0.203 174.399 174.700 -0.164 0.000 0.999 75 T CA -0.747 61.301 62.100 -0.087 0.000 0.983 75 T CB 1.384 70.183 68.868 -0.116 0.000 0.968 75 T HN 0.524 nan 8.240 nan 0.000 0.446 76 G N 1.264 109.674 108.800 -0.651 0.000 2.432 76 G HA2 0.683 4.643 3.960 -0.001 0.000 0.331 76 G HA3 0.683 4.643 3.960 -0.001 0.000 0.331 76 G C -1.853 172.462 174.900 -0.974 0.000 1.170 76 G CA -0.453 44.197 45.100 -0.749 0.000 0.943 76 G HN 0.548 nan 8.290 nan 0.000 0.483 77 Y N -0.509 119.671 120.300 -0.200 0.000 2.576 77 Y HA 0.792 5.342 4.550 -0.001 0.000 0.346 77 Y C 0.179 176.136 175.900 0.096 0.000 1.018 77 Y CA -1.231 56.836 58.100 -0.054 0.000 1.050 77 Y CB 2.963 41.423 38.460 -0.001 0.000 1.280 77 Y HN 0.590 nan 8.280 nan 0.000 0.474 78 R N 0.777 121.410 120.500 0.221 0.000 2.659 78 R HA 0.608 4.948 4.340 -0.001 0.000 0.290 78 R C -2.621 173.680 176.300 0.002 0.000 1.253 78 R CA -0.271 55.904 56.100 0.126 0.000 1.010 78 R CB 0.980 31.336 30.300 0.094 0.000 1.236 78 R HN 0.506 nan 8.270 nan 0.000 0.413 79 V N 5.577 125.486 119.914 -0.009 0.000 2.350 79 V HA 0.340 4.460 4.120 -0.001 0.000 0.276 79 V C -0.113 175.868 176.094 -0.188 0.000 1.028 79 V CA -0.436 61.803 62.300 -0.102 0.000 0.860 79 V CB 1.539 33.336 31.823 -0.044 0.000 0.990 79 V HN 0.674 nan 8.190 nan 0.000 0.453 80 Q N 4.080 123.639 119.800 -0.402 0.000 2.569 80 Q HA 0.299 4.638 4.340 -0.001 0.000 0.226 80 Q C 0.269 175.939 176.000 -0.550 0.000 1.136 80 Q CA -0.380 54.962 55.803 -0.769 0.000 0.947 80 Q CB 0.700 28.491 28.738 -1.578 0.000 1.218 80 Q HN 0.733 nan 8.270 nan 0.000 0.547 81 F N 1.410 121.195 119.950 -0.274 0.000 2.051 81 F HA -0.085 4.442 4.527 -0.001 0.000 0.296 81 F C 0.913 176.652 175.800 -0.102 0.000 1.122 81 F CA 1.254 59.171 58.000 -0.140 0.000 1.201 81 F CB 0.470 39.438 39.000 -0.054 0.000 0.978 81 F HN 0.421 nan 8.300 nan 0.000 0.472 82 N N -1.265 117.593 118.700 0.263 0.000 2.369 82 N HA 0.275 5.015 4.740 -0.001 0.000 0.287 82 N C -0.300 175.244 175.510 0.057 0.000 1.067 82 N CA 0.365 53.475 53.050 0.101 0.000 0.888 82 N CB 1.706 40.182 38.487 -0.019 0.000 1.616 82 N HN 0.147 nan 8.380 nan 0.000 0.482 83 G N 0.932 109.661 108.800 -0.117 0.000 3.969 83 G HA2 0.357 4.316 3.960 -0.001 0.000 0.291 83 G HA3 0.357 4.316 3.960 -0.001 0.000 0.291 83 G C 0.902 175.656 174.900 -0.243 0.000 1.016 83 G CA 0.378 45.238 45.100 -0.401 0.000 0.819 83 G HN 0.635 nan 8.290 nan 0.000 0.493 84 A N 0.968 123.697 122.820 -0.152 0.000 2.019 84 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 84 A C 2.076 179.599 177.584 -0.102 0.000 1.164 84 A CA 1.497 53.476 52.037 -0.097 0.000 0.644 84 A CB -0.268 18.682 19.000 -0.083 0.000 0.805 84 A HN 0.905 nan 8.150 nan 0.000 0.449 85 I N -5.726 114.767 120.570 -0.128 0.000 4.082 85 I HA 0.575 4.745 4.170 -0.001 0.000 0.337 85 I C 0.621 176.678 176.117 -0.101 0.000 1.352 85 I CA 0.308 61.546 61.300 -0.102 0.000 1.097 85 I CB 0.497 38.438 38.000 -0.098 0.000 1.048 85 I HN 0.194 nan 8.210 nan 0.000 0.393 86 G N 1.199 109.915 108.800 -0.140 0.000 2.441 86 G HA2 0.403 4.362 3.960 -0.001 0.000 0.294 86 G HA3 0.403 4.362 3.960 -0.001 0.000 0.294 86 G C -3.349 171.419 174.900 -0.219 0.000 1.393 86 G CA -0.817 44.203 45.100 -0.133 0.000 0.796 86 G HN -0.161 nan 8.290 nan 0.000 0.494 87 P HA 0.295 nan 4.420 nan 0.000 0.272 87 P C -0.731 176.426 177.300 -0.238 0.000 1.230 87 P CA -0.168 62.780 63.100 -0.253 0.000 0.788 87 P CB 0.184 31.819 31.700 -0.108 0.000 0.949 88 Y N 0.485 120.761 120.300 -0.041 0.000 2.597 88 Y HA 0.295 4.845 4.550 -0.000 0.000 0.336 88 Y C 1.239 177.113 175.900 -0.042 0.000 1.216 88 Y CA 0.812 58.883 58.100 -0.048 0.000 1.463 88 Y CB 0.118 38.553 38.460 -0.041 0.000 1.303 88 Y HN 0.270 nan 8.280 nan 0.000 0.576 89 K N 0.846 121.314 120.400 0.113 0.000 2.543 89 K HA 0.764 5.084 4.320 -0.001 0.000 0.255 89 K C -0.944 175.666 176.600 0.017 0.000 0.934 89 K CA -0.260 56.048 56.287 0.035 0.000 0.810 89 K CB 1.912 34.403 32.500 -0.016 0.000 1.315 89 K HN 0.906 nan 8.250 nan 0.000 0.433 90 G N 0.898 109.700 108.800 0.003 0.000 2.384 90 G HA2 0.436 4.395 3.960 -0.001 0.000 0.300 90 G HA3 0.436 4.395 3.960 -0.001 0.000 0.300 90 G C -0.621 174.270 174.900 -0.015 0.000 1.582 90 G CA -0.322 44.769 45.100 -0.015 0.000 0.875 90 G HN 0.739 nan 8.290 nan 0.000 0.628 91 G N -1.198 107.579 108.800 -0.038 0.000 2.621 91 G HA2 0.597 4.557 3.960 -0.001 0.000 0.271 91 G HA3 0.597 4.557 3.960 -0.001 0.000 0.271 91 G C -0.262 174.623 174.900 -0.024 0.000 1.236 91 G CA -0.666 44.406 45.100 -0.046 0.000 0.958 91 G HN 0.767 nan 8.290 nan 0.000 0.512 92 L N -0.193 120.996 121.223 -0.058 0.000 2.362 92 L HA 0.541 4.880 4.340 -0.001 0.000 0.275 92 L C 0.203 176.971 176.870 -0.169 0.000 0.998 92 L CA -0.754 54.055 54.840 -0.051 0.000 0.820 92 L CB 2.130 44.146 42.059 -0.072 0.000 1.270 92 L HN 0.565 nan 8.230 nan 0.000 0.415 93 R N 2.832 123.304 120.500 -0.047 0.000 2.437 93 R HA 0.541 4.881 4.340 -0.001 0.000 0.310 93 R C -1.717 174.714 176.300 0.218 0.000 0.955 93 R CA -0.516 55.567 56.100 -0.029 0.000 0.851 93 R CB 1.130 31.419 30.300 -0.018 0.000 1.161 93 R HN 0.295 nan 8.270 nan 0.000 0.446 94 F N 3.445 123.367 119.950 -0.048 0.000 2.311 94 F HA 0.630 5.157 4.527 -0.000 0.000 0.371 94 F C -0.150 175.602 175.800 -0.080 0.000 1.083 94 F CA -1.258 56.714 58.000 -0.047 0.000 1.113 94 F CB 1.415 40.405 39.000 -0.017 0.000 1.349 94 F HN 0.671 nan 8.300 nan 0.000 0.470 95 A N 4.792 127.678 122.820 0.109 0.000 2.547 95 A HA 0.690 5.010 4.320 -0.001 0.000 0.297 95 A C -2.232 175.347 177.584 -0.007 0.000 1.056 95 A CA -1.342 50.702 52.037 0.012 0.000 0.688 95 A CB 1.829 20.835 19.000 0.011 0.000 1.282 95 A HN 0.222 nan 8.150 nan 0.000 0.400 96 P HA -0.180 nan 4.420 nan 0.000 0.218 96 P C 1.401 178.702 177.300 0.001 0.000 1.146 96 P CA 2.212 65.296 63.100 -0.027 0.000 0.813 96 P CB 0.035 31.709 31.700 -0.044 0.000 0.778 97 S N -1.923 113.778 115.700 0.001 0.000 2.522 97 S HA 0.016 4.485 4.470 -0.001 0.000 0.227 97 S C 0.934 175.534 174.600 -0.002 0.000 0.986 97 S CA -0.122 58.083 58.200 0.008 0.000 0.929 97 S CB -1.262 61.947 63.200 0.014 0.000 0.769 97 S HN -0.111 nan 8.310 nan 0.000 0.529 98 V N 4.485 124.390 119.914 -0.014 0.000 2.617 98 V HA 0.245 4.365 4.120 -0.001 0.000 0.304 98 V C 0.271 176.278 176.094 -0.145 0.000 1.040 98 V CA 0.321 62.572 62.300 -0.082 0.000 1.149 98 V CB -0.776 31.011 31.823 -0.059 0.000 0.914 98 V HN 0.870 nan 8.190 nan 0.000 0.487 99 N N 3.518 122.048 118.700 -0.282 0.000 2.927 99 N HA 0.249 4.989 4.740 -0.001 0.000 0.248 99 N C -0.078 175.175 175.510 -0.429 0.000 1.443 99 N CA -0.930 51.948 53.050 -0.288 0.000 0.870 99 N CB 1.146 39.606 38.487 -0.044 0.000 1.444 99 N HN 0.229 nan 8.380 nan 0.000 0.519 100 L N 0.126 121.219 121.223 -0.217 0.000 2.131 100 L HA 0.028 4.367 4.340 -0.001 0.000 0.210 100 L C 2.033 178.858 176.870 -0.075 0.000 1.092 100 L CA 1.975 56.745 54.840 -0.116 0.000 0.759 100 L CB -0.870 41.246 42.059 0.095 0.000 0.903 100 L HN 0.776 nan 8.230 nan 0.000 0.435 101 S N -0.630 115.068 115.700 -0.004 0.000 2.359 101 S HA -0.182 4.288 4.470 -0.001 0.000 0.224 101 S C 1.993 176.710 174.600 0.194 0.000 1.035 101 S CA 1.820 60.074 58.200 0.091 0.000 1.018 101 S CB -0.354 62.917 63.200 0.119 0.000 0.876 101 S HN 0.497 nan 8.310 nan 0.000 0.448 102 I N 1.317 121.974 120.570 0.146 0.000 2.163 102 I HA -0.188 3.982 4.170 -0.001 0.000 0.240 102 I C 2.526 178.623 176.117 -0.034 0.000 1.081 102 I CA 1.077 62.504 61.300 0.211 0.000 1.353 102 I CB -0.308 37.759 38.000 0.112 0.000 1.054 102 I HN 0.337 nan 8.210 nan 0.000 0.407 103 M N 0.456 119.983 119.600 -0.122 0.000 2.108 103 M HA -0.234 4.246 4.480 -0.001 0.000 0.261 103 M C 2.216 178.485 176.300 -0.051 0.000 1.066 103 M CA 1.863 57.082 55.300 -0.134 0.000 1.107 103 M CB -1.143 31.355 32.600 -0.170 0.000 1.356 103 M HN 0.203 nan 8.290 nan 0.000 0.406 104 K N -0.330 120.063 120.400 -0.012 0.000 2.097 104 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 104 K C 1.870 178.643 176.600 0.288 0.000 1.050 104 K CA 1.428 57.749 56.287 0.058 0.000 0.938 104 K CB -0.439 31.853 32.500 -0.347 0.000 0.718 104 K HN 0.345 nan 8.250 nan 0.000 0.442 105 F N 1.199 121.291 119.950 0.237 0.000 2.146 105 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 105 F C 1.584 177.509 175.800 0.207 0.000 1.096 105 F CA 1.045 59.228 58.000 0.304 0.000 1.275 105 F CB -0.573 38.562 39.000 0.226 0.000 1.008 105 F HN -0.166 nan 8.300 nan 0.000 0.480 106 L N 0.844 121.586 121.223 -0.801 0.000 2.056 106 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 106 L C 2.904 179.661 176.870 -0.189 0.000 1.078 106 L CA 1.273 55.755 54.840 -0.596 0.000 0.749 106 L CB -1.596 40.134 42.059 -0.549 0.000 0.901 106 L HN 0.428 nan 8.230 nan 0.000 0.433 107 G N -0.288 108.479 108.800 -0.056 0.000 2.418 107 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.217 107 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.217 107 G C 1.504 176.335 174.900 -0.115 0.000 1.158 107 G CA 0.553 45.677 45.100 0.040 0.000 0.771 107 G HN 0.284 nan 8.290 nan 0.000 0.545 108 F N 1.562 121.273 119.950 -0.399 0.000 2.134 108 F HA -0.020 4.506 4.527 -0.000 0.000 0.299 108 F C 2.675 178.364 175.800 -0.186 0.000 1.097 108 F CA 1.965 59.547 58.000 -0.698 0.000 1.264 108 F CB -0.021 38.738 39.000 -0.402 0.000 1.001 108 F HN 0.215 nan 8.300 nan 0.000 0.479 109 E N -0.472 119.738 120.200 0.017 0.000 2.107 109 E HA -0.267 4.083 4.350 -0.001 0.000 0.191 109 E C 2.068 178.645 176.600 -0.037 0.000 0.982 109 E CA 1.077 57.507 56.400 0.051 0.000 0.809 109 E CB -0.318 29.437 29.700 0.091 0.000 0.756 109 E HN 0.418 nan 8.360 nan 0.000 0.459 110 Q N 1.171 120.910 119.800 -0.101 0.000 2.152 110 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 110 Q C 1.904 177.807 176.000 -0.162 0.000 0.985 110 Q CA 1.952 57.690 55.803 -0.109 0.000 0.863 110 Q CB -0.278 28.404 28.738 -0.093 0.000 0.904 110 Q HN 0.244 nan 8.270 nan 0.000 0.422 111 A N -0.892 121.750 122.820 -0.296 0.000 1.930 111 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 111 A C 1.780 179.074 177.584 -0.485 0.000 1.175 111 A CA 1.240 53.023 52.037 -0.423 0.000 0.627 111 A CB -0.766 17.845 19.000 -0.648 0.000 0.815 111 A HN 0.467 nan 8.150 nan 0.000 0.443 112 F N 0.148 119.939 119.950 -0.265 0.000 2.146 112 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 112 F C 2.247 177.968 175.800 -0.131 0.000 1.096 112 F CA 1.721 59.600 58.000 -0.201 0.000 1.275 112 F CB -0.233 38.635 39.000 -0.220 0.000 1.008 112 F HN 0.215 nan 8.300 nan 0.000 0.480 113 K N 0.488 120.917 120.400 0.049 0.000 2.026 113 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 113 K C 1.639 178.219 176.600 -0.034 0.000 1.048 113 K CA 2.026 58.315 56.287 0.004 0.000 0.929 113 K CB -0.237 32.250 32.500 -0.022 0.000 0.713 113 K HN 0.034 nan 8.250 nan 0.000 0.439 114 D N 0.021 120.376 120.400 -0.075 0.000 2.144 114 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 114 D C 1.924 178.179 176.300 -0.074 0.000 0.984 114 D CA 1.197 55.148 54.000 -0.083 0.000 0.834 114 D CB -0.297 40.442 40.800 -0.101 0.000 0.955 114 D HN 0.246 nan 8.370 nan 0.000 0.465 115 S N 0.210 115.857 115.700 -0.088 0.000 2.383 115 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 115 S C 1.915 176.506 174.600 -0.016 0.000 1.026 115 S CA 0.509 58.668 58.200 -0.068 0.000 0.981 115 S CB -0.255 62.887 63.200 -0.096 0.000 0.818 115 S HN 0.417 nan 8.310 nan 0.000 0.472 116 L N 1.638 122.865 121.223 0.007 0.000 2.376 116 L HA 0.018 4.357 4.340 -0.001 0.000 0.219 116 L C 2.200 179.088 176.870 0.030 0.000 1.133 116 L CA 1.928 56.787 54.840 0.031 0.000 0.816 116 L CB -1.491 40.596 42.059 0.047 0.000 0.933 116 L HN 0.536 nan 8.230 nan 0.000 0.449 117 T N -3.139 111.420 114.554 0.008 0.000 3.007 117 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 117 T C 1.341 176.059 174.700 0.030 0.000 1.107 117 T CA 1.469 63.575 62.100 0.009 0.000 1.118 117 T CB -0.754 68.093 68.868 -0.034 0.000 0.889 117 T HN 0.772 nan 8.240 nan 0.000 0.506 118 T N -1.350 113.220 114.554 0.027 0.000 6.412 118 T HA -0.191 4.159 4.350 -0.001 0.000 0.279 118 T C 0.058 174.778 174.700 0.034 0.000 2.177 118 T CA 0.964 63.087 62.100 0.037 0.000 3.599 118 T CB -2.621 66.283 68.868 0.061 0.000 1.259 118 T HN 0.625 nan 8.240 nan 0.000 1.146 119 L N 1.415 122.648 121.223 0.017 0.000 2.439 119 L HA 0.572 4.912 4.340 -0.001 0.000 0.259 119 L C -1.817 175.050 176.870 -0.006 0.000 1.129 119 L CA -2.646 52.206 54.840 0.020 0.000 0.803 119 L CB 0.568 42.627 42.059 0.001 0.000 1.161 119 L HN -0.026 nan 8.230 nan 0.000 0.462 120 P HA 0.249 nan 4.420 nan 0.000 0.247 120 P C -1.024 176.248 177.300 -0.048 0.000 1.756 120 P CA 0.254 63.338 63.100 -0.026 0.000 1.117 120 P CB 0.168 31.860 31.700 -0.012 0.000 1.869 121 M N 1.417 120.977 119.600 -0.066 0.000 2.326 121 M HA 0.490 4.970 4.480 -0.001 0.000 0.292 121 M C 0.668 176.907 176.300 -0.101 0.000 1.081 121 M CA -0.512 54.741 55.300 -0.079 0.000 0.919 121 M CB 3.125 35.682 32.600 -0.072 0.000 1.634 121 M HN 0.145 nan 8.290 nan 0.000 0.451 122 G N 1.114 109.848 108.800 -0.109 0.000 2.510 122 G HA2 0.769 4.729 3.960 -0.001 0.000 0.280 122 G HA3 0.769 4.729 3.960 -0.001 0.000 0.280 122 G C -0.518 174.351 174.900 -0.052 0.000 1.386 122 G CA -0.586 44.449 45.100 -0.109 0.000 1.047 122 G HN 0.784 nan 8.290 nan 0.000 0.527 123 G N -1.717 107.084 108.800 0.003 0.000 2.566 123 G HA2 0.796 4.756 3.960 -0.001 0.000 0.311 123 G HA3 0.796 4.756 3.960 -0.001 0.000 0.311 123 G C -0.786 174.178 174.900 0.106 0.000 1.322 123 G CA 0.337 45.433 45.100 -0.007 0.000 0.969 123 G HN 1.404 nan 8.290 nan 0.000 0.490 124 A N 1.248 124.106 122.820 0.063 0.000 2.586 124 A HA 0.932 5.251 4.320 -0.001 0.000 0.290 124 A C -1.333 176.267 177.584 0.027 0.000 1.086 124 A CA -0.788 51.283 52.037 0.057 0.000 0.665 124 A CB 2.326 21.352 19.000 0.044 0.000 1.279 124 A HN 0.889 nan 8.150 nan 0.000 0.423 125 K N -0.916 119.500 120.400 0.026 0.000 2.557 125 K HA 0.690 5.010 4.320 -0.001 0.000 0.261 125 K C -0.339 176.292 176.600 0.051 0.000 0.932 125 K CA 0.515 56.809 56.287 0.012 0.000 0.829 125 K CB 1.965 34.445 32.500 -0.034 0.000 1.358 125 K HN 1.782 nan 8.250 nan 0.000 0.430 126 G N 0.014 108.869 108.800 0.092 0.000 2.749 126 G HA2 0.803 4.763 3.960 -0.001 0.000 0.300 126 G HA3 0.803 4.763 3.960 -0.001 0.000 0.300 126 G C -0.611 174.432 174.900 0.239 0.000 1.352 126 G CA -0.295 44.925 45.100 0.199 0.000 0.789 126 G HN 1.055 nan 8.290 nan 0.000 0.509 127 G N -1.678 107.379 108.800 0.427 0.000 2.350 127 G HA2 0.562 4.522 3.960 -0.001 0.000 0.276 127 G HA3 0.562 4.522 3.960 -0.001 0.000 0.276 127 G C -1.059 174.158 174.900 0.528 0.000 1.313 127 G CA 0.848 46.224 45.100 0.459 0.000 0.903 127 G HN 1.839 nan 8.290 nan 0.000 0.490 128 S N -1.260 114.676 115.700 0.392 0.000 2.570 128 S HA 0.527 4.996 4.470 -0.001 0.000 0.270 128 S C -0.497 174.187 174.600 0.140 0.000 1.149 128 S CA 0.641 58.977 58.200 0.226 0.000 0.837 128 S CB 1.733 64.896 63.200 -0.062 0.000 1.124 128 S HN 1.122 nan 8.310 nan 0.000 0.465 129 D N 1.280 121.773 120.400 0.154 0.000 2.319 129 D HA 0.098 4.738 4.640 -0.001 0.000 0.230 129 D C 0.299 176.608 176.300 0.015 0.000 1.094 129 D CA -0.210 53.845 54.000 0.091 0.000 0.856 129 D CB -0.441 40.434 40.800 0.126 0.000 0.915 129 D HN 0.279 nan 8.370 nan 0.000 0.517 130 F N 1.861 121.632 119.950 -0.297 0.000 2.506 130 F HA 0.271 4.798 4.527 -0.001 0.000 0.351 130 F C -0.062 175.507 175.800 -0.386 0.000 1.136 130 F CA -0.573 57.097 58.000 -0.549 0.000 1.298 130 F CB 0.821 38.927 39.000 -1.490 0.000 1.145 130 F HN -0.213 nan 8.300 nan 0.000 0.593 131 D N 7.075 126.832 120.400 -1.071 0.000 2.462 131 D HA 0.364 5.004 4.640 -0.001 0.000 0.245 131 D C -2.139 173.505 176.300 -1.092 0.000 1.122 131 D CA -2.476 51.059 54.000 -0.775 0.000 0.864 131 D CB 1.680 42.246 40.800 -0.390 0.000 1.098 131 D HN 0.194 nan 8.370 nan 0.000 0.541 132 P HA -0.013 nan 4.420 nan 0.000 0.225 132 P C -0.398 176.735 177.300 -0.279 0.000 1.156 132 P CA 0.238 63.020 63.100 -0.529 0.000 0.787 132 P CB 0.059 31.702 31.700 -0.094 0.000 0.802 133 N N 0.378 118.938 118.700 -0.233 0.000 2.468 133 N HA 0.309 5.048 4.740 -0.001 0.000 0.265 133 N C 1.337 176.770 175.510 -0.128 0.000 1.199 133 N CA 1.172 54.140 53.050 -0.136 0.000 0.928 133 N CB -0.174 38.249 38.487 -0.107 0.000 1.059 133 N HN 0.108 nan 8.380 nan 0.000 0.467 134 G N 0.767 109.521 108.800 -0.076 0.000 2.213 134 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.236 134 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.236 134 G C -0.100 174.779 174.900 -0.034 0.000 0.991 134 G CA -0.233 44.836 45.100 -0.051 0.000 0.629 134 G HN 0.403 nan 8.290 nan 0.000 0.517 135 K N 1.820 122.187 120.400 -0.056 0.000 2.174 135 K HA 0.587 4.907 4.320 -0.001 0.000 0.275 135 K C 1.018 177.642 176.600 0.040 0.000 1.015 135 K CA 0.278 56.562 56.287 -0.005 0.000 0.933 135 K CB 1.449 33.924 32.500 -0.041 0.000 1.025 135 K HN 0.642 nan 8.250 nan 0.000 0.463 136 S N 0.324 116.067 115.700 0.071 0.000 2.608 136 S HA 0.034 4.504 4.470 -0.001 0.000 0.261 136 S C 0.942 175.601 174.600 0.099 0.000 1.314 136 S CA -0.331 57.916 58.200 0.078 0.000 0.992 136 S CB 0.814 64.064 63.200 0.083 0.000 0.935 136 S HN 0.568 nan 8.310 nan 0.000 0.564 137 D N 0.447 120.910 120.400 0.105 0.000 2.104 137 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 137 D C 2.001 178.379 176.300 0.129 0.000 0.994 137 D CA 1.104 55.195 54.000 0.151 0.000 0.830 137 D CB -0.022 40.867 40.800 0.148 0.000 0.959 137 D HN 0.502 nan 8.370 nan 0.000 0.452 138 R N 1.145 121.691 120.500 0.077 0.000 2.096 138 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 138 R C 2.088 178.417 176.300 0.047 0.000 1.127 138 R CA 1.256 57.373 56.100 0.028 0.000 0.968 138 R CB -0.280 30.045 30.300 0.041 0.000 0.861 138 R HN 0.301 nan 8.270 nan 0.000 0.440 139 E N -0.918 119.343 120.200 0.103 0.000 2.106 139 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 139 E C 1.844 178.465 176.600 0.035 0.000 0.984 139 E CA 1.370 57.851 56.400 0.135 0.000 0.806 139 E CB 0.004 29.824 29.700 0.200 0.000 0.750 139 E HN 0.084 nan 8.360 nan 0.000 0.458 140 V N 1.521 121.492 119.914 0.096 0.000 2.407 140 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 140 V C 2.338 178.504 176.094 0.121 0.000 1.055 140 V CA 1.728 64.121 62.300 0.156 0.000 1.049 140 V CB -0.401 31.582 31.823 0.267 0.000 0.662 140 V HN 0.344 nan 8.190 nan 0.000 0.455 141 M N -0.186 119.395 119.600 -0.031 0.000 2.067 141 M HA -0.222 4.258 4.480 -0.001 0.000 0.260 141 M C 2.544 178.742 176.300 -0.170 0.000 1.069 141 M CA 1.955 57.026 55.300 -0.382 0.000 1.117 141 M CB -0.213 31.965 32.600 -0.704 0.000 1.334 141 M HN 0.175 nan 8.290 nan 0.000 0.407 142 R N -0.760 119.693 120.500 -0.079 0.000 2.091 142 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 142 R C 2.098 178.367 176.300 -0.051 0.000 1.136 142 R CA 2.068 58.166 56.100 -0.003 0.000 0.959 142 R CB -0.781 29.592 30.300 0.122 0.000 0.856 142 R HN 0.411 nan 8.270 nan 0.000 0.437 143 F N 0.920 120.666 119.950 -0.339 0.000 2.102 143 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 143 F C 2.252 177.855 175.800 -0.330 0.000 1.105 143 F CA 1.350 58.955 58.000 -0.658 0.000 1.239 143 F CB -0.327 37.660 39.000 -1.688 0.000 0.991 143 F HN 0.003 nan 8.300 nan 0.000 0.474 144 C N 0.315 119.534 119.300 -0.135 0.000 2.425 144 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 144 C C 2.714 177.737 174.990 0.056 0.000 1.280 144 C CA 1.230 60.286 59.018 0.064 0.000 1.744 144 C CB -1.303 26.602 27.740 0.275 0.000 1.989 144 C HN 0.564 nan 8.230 nan 0.000 0.491 145 Q N 0.621 120.407 119.800 -0.023 0.000 2.020 145 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 145 Q C 2.575 178.551 176.000 -0.040 0.000 0.982 145 Q CA 1.812 57.602 55.803 -0.021 0.000 0.838 145 Q CB -0.366 28.343 28.738 -0.048 0.000 0.899 145 Q HN 0.730 nan 8.270 nan 0.000 0.423 146 A N 0.525 123.282 122.820 -0.105 0.000 1.908 146 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 146 A C 1.886 179.422 177.584 -0.079 0.000 1.181 146 A CA 1.295 53.274 52.037 -0.096 0.000 0.627 146 A CB -0.864 18.073 19.000 -0.105 0.000 0.818 146 A HN 0.453 nan 8.150 nan 0.000 0.445 147 F N -0.371 119.362 119.950 -0.360 0.000 2.095 147 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 147 F C 2.172 178.005 175.800 0.056 0.000 1.104 147 F CA 2.330 60.239 58.000 -0.151 0.000 1.232 147 F CB -0.204 38.582 39.000 -0.358 0.000 0.987 147 F HN 0.269 nan 8.300 nan 0.000 0.475 148 M N 0.077 119.739 119.600 0.103 0.000 2.319 148 M HA -0.100 4.380 4.480 -0.001 0.000 0.265 148 M C 1.943 178.275 176.300 0.053 0.000 1.068 148 M CA 1.835 57.185 55.300 0.083 0.000 1.118 148 M CB -1.003 31.711 32.600 0.189 0.000 1.395 148 M HN 0.055 nan 8.290 nan 0.000 0.435 149 T N -0.009 114.552 114.554 0.012 0.000 2.822 149 T HA -0.183 4.166 4.350 -0.001 0.000 0.270 149 T C 1.584 176.316 174.700 0.053 0.000 1.064 149 T CA 1.834 63.956 62.100 0.037 0.000 1.131 149 T CB -0.205 68.656 68.868 -0.012 0.000 0.858 149 T HN 0.544 nan 8.240 nan 0.000 0.483 150 E N 0.301 120.387 120.200 -0.190 0.000 2.206 150 E HA 0.139 4.489 4.350 -0.001 0.000 0.195 150 E C 1.887 178.133 176.600 -0.591 0.000 0.935 150 E CA 0.087 56.222 56.400 -0.442 0.000 0.875 150 E CB -0.637 28.639 29.700 -0.707 0.000 0.841 150 E HN 0.238 nan 8.360 nan 0.000 0.477 151 L N 1.206 122.047 121.223 -0.638 0.000 2.079 151 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 151 L C 2.324 179.090 176.870 -0.173 0.000 1.081 151 L CA 2.291 56.888 54.840 -0.406 0.000 0.752 151 L CB -1.134 40.716 42.059 -0.348 0.000 0.896 151 L HN 0.472 nan 8.230 nan 0.000 0.433 152 Y N 0.966 121.204 120.300 -0.104 0.000 2.181 152 Y HA -0.341 4.209 4.550 -0.001 0.000 0.284 152 Y C 2.517 178.373 175.900 -0.072 0.000 1.179 152 Y CA 2.024 60.145 58.100 0.034 0.000 1.179 152 Y CB -1.199 37.252 38.460 -0.015 0.000 0.973 152 Y HN 0.380 nan 8.280 nan 0.000 0.519 153 R N -0.136 119.530 120.500 -1.391 0.000 2.237 153 R HA -0.132 4.208 4.340 -0.001 0.000 0.219 153 R C 1.035 176.880 176.300 -0.757 0.000 1.080 153 R CA 1.756 57.118 56.100 -1.230 0.000 0.995 153 R CB -0.856 28.623 30.300 -1.368 0.000 0.875 153 R HN 0.549 nan 8.270 nan 0.000 0.462 154 H N 0.648 119.546 119.070 -0.287 0.000 2.575 154 H HA 0.230 4.786 4.556 -0.001 0.000 0.267 154 H C 1.186 176.483 175.328 -0.051 0.000 0.966 154 H CA 0.513 56.468 56.048 -0.155 0.000 1.165 154 H CB 0.300 29.959 29.762 -0.171 0.000 1.433 154 H HN 0.354 nan 8.280 nan 0.000 0.544 155 I N -1.882 118.725 120.570 0.062 0.000 3.436 155 I HA 0.824 4.993 4.170 -0.001 0.000 0.296 155 I C 0.029 176.195 176.117 0.083 0.000 1.143 155 I CA -0.965 60.387 61.300 0.085 0.000 1.009 155 I CB 2.440 40.481 38.000 0.069 0.000 1.301 155 I HN 0.022 nan 8.210 nan 0.000 0.503 156 G N 0.684 109.509 108.800 0.043 0.000 2.358 156 G HA2 0.258 4.218 3.960 -0.001 0.000 0.303 156 G HA3 0.258 4.218 3.960 -0.001 0.000 0.303 156 G C -2.913 171.998 174.900 0.018 0.000 1.537 156 G CA -0.464 44.656 45.100 0.034 0.000 0.928 156 G HN 0.392 nan 8.290 nan 0.000 0.656 157 P HA -0.052 nan 4.420 nan 0.000 0.217 157 P C 0.709 178.029 177.300 0.033 0.000 1.151 157 P CA 1.531 64.656 63.100 0.042 0.000 0.849 157 P CB 0.227 31.991 31.700 0.108 0.000 0.787 158 D N -2.277 118.147 120.400 0.040 0.000 2.395 158 D HA 0.205 4.844 4.640 -0.001 0.000 0.213 158 D C 1.548 177.850 176.300 0.003 0.000 1.110 158 D CA 0.180 54.192 54.000 0.021 0.000 0.835 158 D CB 0.601 41.422 40.800 0.034 0.000 0.965 158 D HN 0.255 nan 8.370 nan 0.000 0.505 159 I N -0.355 120.229 120.570 0.023 0.000 3.534 159 I HA 0.075 4.245 4.170 -0.001 0.000 0.251 159 I C 0.062 176.242 176.117 0.106 0.000 1.136 159 I CA 0.171 61.504 61.300 0.054 0.000 1.475 159 I CB 0.875 38.933 38.000 0.097 0.000 1.526 159 I HN -0.257 nan 8.210 nan 0.000 0.454 160 D N 0.300 120.775 120.400 0.126 0.000 2.891 160 D HA 0.336 4.975 4.640 -0.001 0.000 0.224 160 D C -1.411 174.930 176.300 0.069 0.000 1.321 160 D CA -0.114 53.985 54.000 0.165 0.000 0.929 160 D CB 2.272 43.209 40.800 0.227 0.000 1.551 160 D HN -0.197 nan 8.370 nan 0.000 0.574 161 V N 5.909 125.851 119.914 0.046 0.000 2.304 161 V HA 0.443 4.563 4.120 -0.001 0.000 0.278 161 V C -2.023 174.074 176.094 0.006 0.000 1.018 161 V CA -1.334 60.966 62.300 0.000 0.000 0.814 161 V CB 1.213 33.022 31.823 -0.024 0.000 1.021 161 V HN 0.442 nan 8.190 nan 0.000 0.440 162 P HA 0.709 nan 4.420 nan 0.000 0.282 162 P C -0.443 176.851 177.300 -0.011 0.000 1.287 162 P CA -0.257 62.857 63.100 0.024 0.000 0.792 162 P CB 1.422 33.167 31.700 0.076 0.000 1.163 163 A N -0.703 122.103 122.820 -0.023 0.000 2.535 163 A HA 0.772 5.092 4.320 -0.001 0.000 0.296 163 A C -0.163 177.373 177.584 -0.079 0.000 1.248 163 A CA -0.269 51.735 52.037 -0.055 0.000 0.686 163 A CB 0.615 19.574 19.000 -0.068 0.000 1.315 163 A HN 0.552 nan 8.150 nan 0.000 0.460 164 G N -1.366 107.372 108.800 -0.103 0.000 2.557 164 G HA2 0.545 4.505 3.960 -0.001 0.000 0.292 164 G HA3 0.545 4.505 3.960 -0.001 0.000 0.292 164 G C -0.711 174.108 174.900 -0.135 0.000 1.237 164 G CA 0.477 45.490 45.100 -0.144 0.000 0.978 164 G HN 0.828 nan 8.290 nan 0.000 0.498 165 D N -2.020 118.286 120.400 -0.157 0.000 3.213 165 D HA 0.035 4.675 4.640 -0.001 0.000 0.357 165 D C -0.949 175.275 176.300 -0.127 0.000 1.446 165 D CA -0.695 53.229 54.000 -0.125 0.000 0.893 165 D CB 0.939 41.672 40.800 -0.113 0.000 1.466 165 D HN 0.364 nan 8.370 nan 0.000 0.541 166 L N 1.460 122.627 121.223 -0.094 0.000 2.628 166 L HA 0.317 4.657 4.340 -0.001 0.000 0.274 166 L C 1.360 178.177 176.870 -0.088 0.000 1.209 166 L CA 2.354 57.149 54.840 -0.074 0.000 0.930 166 L CB -0.346 41.687 42.059 -0.044 0.000 1.183 166 L HN 0.754 nan 8.230 nan 0.000 0.492 167 G N 3.124 111.873 108.800 -0.085 0.000 2.225 167 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.254 167 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.254 167 G C 0.087 174.879 174.900 -0.181 0.000 0.988 167 G CA 0.052 45.110 45.100 -0.069 0.000 0.625 167 G HN 0.910 nan 8.290 nan 0.000 0.527 168 V N 1.216 120.965 119.914 -0.275 0.000 2.349 168 V HA 0.784 4.904 4.120 -0.001 0.000 0.284 168 V C 0.785 176.755 176.094 -0.207 0.000 1.014 168 V CA 0.050 62.137 62.300 -0.354 0.000 0.826 168 V CB 0.951 32.431 31.823 -0.571 0.000 1.009 168 V HN 0.846 nan 8.190 nan 0.000 0.431 169 G N 2.367 111.075 108.800 -0.155 0.000 3.175 169 G HA2 0.628 4.588 3.960 -0.001 0.000 0.255 169 G HA3 0.628 4.588 3.960 -0.001 0.000 0.255 169 G C 0.949 175.784 174.900 -0.108 0.000 1.352 169 G CA 0.057 45.085 45.100 -0.119 0.000 1.037 169 G HN 0.753 nan 8.290 nan 0.000 0.556 170 A N -0.416 122.345 122.820 -0.097 0.000 1.903 170 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 170 A C 2.300 179.818 177.584 -0.109 0.000 1.191 170 A CA 2.342 54.328 52.037 -0.085 0.000 0.638 170 A CB -0.629 18.322 19.000 -0.081 0.000 0.823 170 A HN 0.635 nan 8.150 nan 0.000 0.451 171 R N -0.373 120.035 120.500 -0.152 0.000 2.080 171 R HA -0.224 4.116 4.340 -0.001 0.000 0.236 171 R C 2.018 178.071 176.300 -0.412 0.000 1.137 171 R CA 2.105 58.024 56.100 -0.301 0.000 0.943 171 R CB -0.302 29.859 30.300 -0.232 0.000 0.846 171 R HN 0.541 nan 8.270 nan 0.000 0.431 172 E N 0.505 120.598 120.200 -0.178 0.000 2.077 172 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 172 E C 1.921 178.530 176.600 0.015 0.000 0.989 172 E CA 1.257 57.636 56.400 -0.035 0.000 0.800 172 E CB -0.151 29.532 29.700 -0.029 0.000 0.746 172 E HN 0.339 nan 8.360 nan 0.000 0.452 173 I N 0.631 121.192 120.570 -0.015 0.000 2.264 173 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 173 I C 2.267 178.488 176.117 0.173 0.000 1.111 173 I CA 1.680 63.021 61.300 0.069 0.000 1.382 173 I CB -1.537 36.483 38.000 0.033 0.000 1.060 173 I HN 0.191 nan 8.210 nan 0.000 0.418 174 G N -0.007 108.858 108.800 0.110 0.000 2.418 174 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 174 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 174 G C 1.543 176.561 174.900 0.197 0.000 1.158 174 G CA 0.363 45.565 45.100 0.171 0.000 0.771 174 G HN 0.218 nan 8.290 nan 0.000 0.545 175 Y N 0.324 120.695 120.300 0.119 0.000 2.200 175 Y HA 0.085 4.635 4.550 -0.000 0.000 0.290 175 Y C 2.982 178.939 175.900 0.095 0.000 1.137 175 Y CA 0.408 58.559 58.100 0.085 0.000 1.163 175 Y CB -0.674 37.838 38.460 0.087 0.000 0.988 175 Y HN 0.125 nan 8.280 nan 0.000 0.518 176 M N -1.931 117.858 119.600 0.315 0.000 2.086 176 M HA -0.262 4.217 4.480 -0.001 0.000 0.261 176 M C 2.123 178.560 176.300 0.230 0.000 1.067 176 M CA 1.881 57.344 55.300 0.272 0.000 1.116 176 M CB -0.676 32.097 32.600 0.290 0.000 1.348 176 M HN 0.260 nan 8.290 nan 0.000 0.407 177 Y N 0.787 121.169 120.300 0.138 0.000 2.181 177 Y HA -0.146 4.403 4.550 -0.000 0.000 0.288 177 Y C 2.241 178.182 175.900 0.069 0.000 1.146 177 Y CA 1.811 59.969 58.100 0.097 0.000 1.164 177 Y CB -0.862 37.646 38.460 0.079 0.000 0.982 177 Y HN 0.185 nan 8.280 nan 0.000 0.515 178 G N -0.582 108.158 108.800 -0.101 0.000 2.440 178 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.218 178 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.218 178 G C 1.492 176.287 174.900 -0.175 0.000 1.154 178 G CA 1.096 46.093 45.100 -0.172 0.000 0.767 178 G HN 0.441 nan 8.290 nan 0.000 0.552 179 Q N -0.582 119.172 119.800 -0.077 0.000 2.079 179 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 179 Q C 2.135 178.058 176.000 -0.129 0.000 0.974 179 Q CA 1.377 57.133 55.803 -0.077 0.000 0.840 179 Q CB -0.593 28.142 28.738 -0.005 0.000 0.898 179 Q HN 0.580 nan 8.270 nan 0.000 0.430 180 Y N 1.188 121.358 120.300 -0.218 0.000 2.114 180 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 180 Y C 2.249 177.974 175.900 -0.292 0.000 1.143 180 Y CA 2.553 60.519 58.100 -0.224 0.000 1.135 180 Y CB -0.267 38.117 38.460 -0.127 0.000 0.980 180 Y HN 0.253 nan 8.280 nan 0.000 0.499 181 R N 0.580 120.877 120.500 -0.340 0.000 2.148 181 R HA -0.135 4.204 4.340 -0.001 0.000 0.227 181 R C 2.251 178.415 176.300 -0.227 0.000 1.103 181 R CA 1.784 57.717 56.100 -0.279 0.000 0.983 181 R CB -0.505 29.622 30.300 -0.288 0.000 0.874 181 R HN 0.288 nan 8.270 nan 0.000 0.451 182 K N 0.971 121.227 120.400 -0.240 0.000 2.025 182 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 182 K C 1.976 178.429 176.600 -0.245 0.000 1.049 182 K CA 1.555 57.727 56.287 -0.193 0.000 0.933 182 K CB -0.071 32.332 32.500 -0.162 0.000 0.714 182 K HN 0.230 nan 8.250 nan 0.000 0.438 183 I N 0.977 121.328 120.570 -0.364 0.000 2.133 183 I HA -0.258 3.911 4.170 -0.001 0.000 0.238 183 I C 2.326 178.143 176.117 -0.500 0.000 1.074 183 I CA 1.277 62.278 61.300 -0.498 0.000 1.342 183 I CB -0.329 37.198 38.000 -0.787 0.000 1.053 183 I HN 0.112 nan 8.210 nan 0.000 0.404 184 V N -0.316 119.247 119.914 -0.585 0.000 2.626 184 V HA 0.121 4.241 4.120 -0.001 0.000 0.252 184 V C 1.532 177.525 176.094 -0.169 0.000 1.067 184 V CA 0.988 63.023 62.300 -0.441 0.000 1.081 184 V CB -1.216 30.225 31.823 -0.637 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.468 185 G N -0.622 108.101 108.800 -0.129 0.000 2.225 185 G HA2 0.142 4.102 3.960 -0.001 0.000 0.264 185 G HA3 0.142 4.102 3.960 -0.001 0.000 0.264 185 G C 0.388 175.337 174.900 0.082 0.000 1.060 185 G CA 0.329 45.412 45.100 -0.029 0.000 0.833 185 G HN 1.701 nan 8.290 nan 0.000 0.498 186 G N -2.423 106.485 108.800 0.180 0.000 2.682 186 G HA2 0.695 4.654 3.960 -0.001 0.000 0.303 186 G HA3 0.695 4.654 3.960 -0.001 0.000 0.303 186 G C 0.145 175.214 174.900 0.282 0.000 1.341 186 G CA 0.173 45.397 45.100 0.206 0.000 0.784 186 G HN 0.478 nan 8.290 nan 0.000 0.497 187 F N -0.423 119.480 119.950 -0.079 0.000 2.135 187 F HA 0.256 4.783 4.527 -0.001 0.000 0.280 187 F C 1.417 177.420 175.800 0.338 0.000 1.109 187 F CA 0.890 58.956 58.000 0.110 0.000 1.163 187 F CB -0.442 38.567 39.000 0.016 0.000 1.062 187 F HN 0.392 nan 8.300 nan 0.000 0.496 188 Y N 1.683 122.078 120.300 0.159 0.000 3.108 188 Y HA -0.268 4.282 4.550 -0.001 0.000 0.208 188 Y C 1.559 177.417 175.900 -0.070 0.000 1.245 188 Y CA 0.377 58.537 58.100 0.100 0.000 1.171 188 Y CB -2.759 35.882 38.460 0.302 0.000 1.331 188 Y HN 0.381 nan 8.280 nan 0.000 0.534 189 N N -0.113 118.329 118.700 -0.430 0.000 2.453 189 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 189 N C 1.721 177.037 175.510 -0.323 0.000 1.041 189 N CA 1.262 53.931 53.050 -0.634 0.000 0.900 189 N CB -0.542 37.170 38.487 -1.291 0.000 0.961 189 N HN 0.587 nan 8.380 nan 0.000 0.443 190 G N 0.104 108.813 108.800 -0.152 0.000 3.061 190 G HA2 0.000 3.960 3.960 -0.001 0.000 0.208 190 G HA3 0.000 3.960 3.960 -0.001 0.000 0.208 190 G C 1.180 176.029 174.900 -0.085 0.000 1.175 190 G CA 0.118 45.155 45.100 -0.105 0.000 0.812 190 G HN 0.262 nan 8.290 nan 0.000 0.523 191 V N -0.435 119.416 119.914 -0.105 0.000 2.626 191 V HA 0.305 4.425 4.120 -0.001 0.000 0.252 191 V C 0.800 176.805 176.094 -0.148 0.000 1.067 191 V CA 1.182 63.376 62.300 -0.177 0.000 1.081 191 V CB -0.169 31.359 31.823 -0.492 0.000 0.686 191 V HN 0.227 nan 8.190 nan 0.000 0.468 192 L N -0.249 120.900 121.223 -0.122 0.000 2.393 192 L HA 0.529 4.868 4.340 -0.001 0.000 0.260 192 L C -0.278 176.526 176.870 -0.111 0.000 1.002 192 L CA -0.232 54.559 54.840 -0.082 0.000 0.818 192 L CB 2.438 44.484 42.059 -0.022 0.000 1.369 192 L HN 0.151 nan 8.230 nan 0.000 0.412 193 T N -2.634 111.863 114.554 -0.096 0.000 2.942 193 T HA 0.677 5.027 4.350 -0.001 0.000 0.289 193 T C 0.599 175.228 174.700 -0.118 0.000 1.044 193 T CA -0.040 61.987 62.100 -0.121 0.000 1.023 193 T CB 1.784 70.584 68.868 -0.114 0.000 1.123 193 T HN 1.077 nan 8.240 nan 0.000 0.512 194 G N 0.900 109.615 108.800 -0.141 0.000 2.132 194 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.228 194 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.228 194 G C -0.139 174.662 174.900 -0.166 0.000 1.000 194 G CA 0.073 45.091 45.100 -0.136 0.000 0.693 194 G HN 0.908 nan 8.290 nan 0.000 0.515 195 K N 0.249 120.498 120.400 -0.250 0.000 2.126 195 K HA 0.667 4.987 4.320 -0.001 0.000 0.257 195 K C 1.032 177.321 176.600 -0.518 0.000 1.007 195 K CA -0.045 55.982 56.287 -0.433 0.000 0.928 195 K CB 0.966 33.030 32.500 -0.727 0.000 1.013 195 K HN 0.552 nan 8.250 nan 0.000 0.473 196 A N 1.602 124.033 122.820 -0.649 0.000 2.448 196 A HA 0.028 4.348 4.320 -0.001 0.000 0.239 196 A C 0.994 178.285 177.584 -0.488 0.000 1.080 196 A CA 0.036 51.823 52.037 -0.417 0.000 0.779 196 A CB 0.253 19.134 19.000 -0.200 0.000 1.026 196 A HN 0.842 nan 8.150 nan 0.000 0.499 197 R N 0.519 120.871 120.500 -0.246 0.000 2.127 197 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 197 R C 2.406 178.622 176.300 -0.139 0.000 1.134 197 R CA 1.823 57.814 56.100 -0.181 0.000 0.975 197 R CB -0.245 30.001 30.300 -0.089 0.000 0.865 197 R HN 0.927 nan 8.270 nan 0.000 0.447 198 S N 0.172 115.828 115.700 -0.074 0.000 2.469 198 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 198 S C 1.064 175.768 174.600 0.173 0.000 0.998 198 S CA 0.904 59.147 58.200 0.071 0.000 0.957 198 S CB -0.294 63.003 63.200 0.162 0.000 0.764 198 S HN 0.486 nan 8.310 nan 0.000 0.514 199 F N -1.474 118.499 119.950 0.038 0.000 2.835 199 F HA 0.795 5.322 4.527 -0.000 0.000 0.342 199 F C 0.941 176.753 175.800 0.020 0.000 1.202 199 F CA -0.710 57.345 58.000 0.091 0.000 1.240 199 F CB 0.499 39.582 39.000 0.140 0.000 1.005 199 F HN 0.173 nan 8.300 nan 0.000 0.507 200 G N -0.381 108.305 108.800 -0.190 0.000 2.227 200 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.168 200 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.168 200 G C 0.616 175.351 174.900 -0.276 0.000 1.006 200 G CA -0.406 44.584 45.100 -0.183 0.000 0.684 200 G HN 0.888 nan 8.290 nan 0.000 0.489 201 G N 0.253 108.834 108.800 -0.365 0.000 2.636 201 G HA2 0.501 4.461 3.960 -0.001 0.000 0.246 201 G HA3 0.501 4.461 3.960 -0.001 0.000 0.246 201 G C 0.394 175.184 174.900 -0.184 0.000 1.216 201 G CA 0.965 45.892 45.100 -0.287 0.000 0.854 201 G HN 0.972 nan 8.290 nan 0.000 0.572 202 S N -0.750 114.862 115.700 -0.146 0.000 2.672 202 S HA 0.522 4.992 4.470 -0.001 0.000 0.276 202 S C 0.437 175.011 174.600 -0.043 0.000 1.207 202 S CA -0.795 57.351 58.200 -0.091 0.000 1.002 202 S CB 0.422 63.583 63.200 -0.065 0.000 0.998 202 S HN 0.395 nan 8.310 nan 0.000 0.542 203 L N 2.861 124.086 121.223 0.004 0.000 2.439 203 L HA 0.363 4.703 4.340 -0.001 0.000 0.261 203 L C 0.545 177.446 176.870 0.051 0.000 1.153 203 L CA -0.452 54.407 54.840 0.031 0.000 0.808 203 L CB 1.155 43.254 42.059 0.066 0.000 1.126 203 L HN 0.726 nan 8.230 nan 0.000 0.460 204 V N -0.174 119.764 119.914 0.040 0.000 3.391 204 V HA -0.309 3.810 4.120 -0.001 0.000 0.195 204 V C 1.850 177.937 176.094 -0.013 0.000 0.449 204 V CA 1.526 63.839 62.300 0.022 0.000 1.087 204 V CB -2.017 29.859 31.823 0.089 0.000 1.224 204 V HN 0.981 nan 8.190 nan 0.000 1.192 205 R N 0.828 121.320 120.500 -0.014 0.000 2.080 205 R HA -0.139 4.201 4.340 -0.001 0.000 0.236 205 R C 0.008 176.283 176.300 -0.042 0.000 1.137 205 R CA 2.504 58.583 56.100 -0.035 0.000 0.943 205 R CB -0.798 29.470 30.300 -0.053 0.000 0.846 205 R HN 0.584 nan 8.270 nan 0.000 0.431 206 P HA -0.121 nan 4.420 nan 0.000 0.215 206 P C 0.540 177.874 177.300 0.057 0.000 1.157 206 P CA 1.450 64.568 63.100 0.030 0.000 0.868 206 P CB -0.027 31.708 31.700 0.058 0.000 0.788 207 E N -0.372 119.777 120.200 -0.085 0.000 2.204 207 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 207 E C 2.089 178.373 176.600 -0.527 0.000 0.989 207 E CA 1.003 57.080 56.400 -0.538 0.000 0.824 207 E CB -1.067 27.928 29.700 -1.176 0.000 0.756 207 E HN 0.122 nan 8.360 nan 0.000 0.477 208 A N 0.502 123.167 122.820 -0.258 0.000 1.882 208 A HA -0.354 3.966 4.320 -0.001 0.000 0.220 208 A C 2.382 179.924 177.584 -0.071 0.000 1.253 208 A CA 2.757 54.723 52.037 -0.118 0.000 0.664 208 A CB -1.397 17.578 19.000 -0.042 0.000 0.838 208 A HN 0.337 nan 8.150 nan 0.000 0.460 209 T N -0.560 113.955 114.554 -0.065 0.000 2.737 209 T HA 0.023 4.373 4.350 -0.001 0.000 0.265 209 T C 1.999 176.670 174.700 -0.048 0.000 1.038 209 T CA 1.522 63.592 62.100 -0.049 0.000 1.144 209 T CB -0.874 67.966 68.868 -0.046 0.000 0.866 209 T HN 0.668 nan 8.240 nan 0.000 0.434 210 G N 0.673 109.446 108.800 -0.045 0.000 2.480 210 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 210 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 210 G C 1.305 176.204 174.900 -0.003 0.000 1.200 210 G CA 0.758 45.844 45.100 -0.024 0.000 0.782 210 G HN 0.400 nan 8.290 nan 0.000 0.554 211 Y N 1.356 121.492 120.300 -0.273 0.000 2.128 211 Y HA -0.055 4.495 4.550 -0.001 0.000 0.284 211 Y C 3.108 178.619 175.900 -0.649 0.000 1.154 211 Y CA 0.410 58.209 58.100 -0.501 0.000 1.149 211 Y CB -1.272 36.937 38.460 -0.420 0.000 0.976 211 Y HN 0.195 nan 8.280 nan 0.000 0.505 212 G N -0.488 108.241 108.800 -0.118 0.000 2.450 212 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 212 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 212 G C 1.866 176.753 174.900 -0.022 0.000 1.130 212 G CA 1.547 46.641 45.100 -0.010 0.000 0.760 212 G HN 0.509 nan 8.290 nan 0.000 0.557 213 S N 0.440 116.096 115.700 -0.074 0.000 2.368 213 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 213 S C 2.283 176.860 174.600 -0.038 0.000 1.030 213 S CA 1.481 59.648 58.200 -0.056 0.000 0.999 213 S CB -0.623 62.524 63.200 -0.089 0.000 0.844 213 S HN 0.138 nan 8.310 nan 0.000 0.459 214 V N 0.763 120.581 119.914 -0.159 0.000 2.307 214 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 214 V C 2.433 178.475 176.094 -0.086 0.000 1.045 214 V CA 1.677 63.874 62.300 -0.171 0.000 1.024 214 V CB -1.261 30.389 31.823 -0.289 0.000 0.651 214 V HN 0.410 nan 8.190 nan 0.000 0.449 215 Y N -0.678 119.545 120.300 -0.129 0.000 2.207 215 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 215 Y C 2.427 178.267 175.900 -0.099 0.000 1.156 215 Y CA 1.245 59.204 58.100 -0.235 0.000 1.182 215 Y CB -1.271 36.972 38.460 -0.361 0.000 0.979 215 Y HN 0.347 nan 8.280 nan 0.000 0.521 216 Y N 0.038 120.360 120.300 0.036 0.000 2.145 216 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 216 Y C 2.425 178.290 175.900 -0.059 0.000 1.145 216 Y CA 1.708 59.817 58.100 0.015 0.000 1.148 216 Y CB -0.612 37.859 38.460 0.019 0.000 0.981 216 Y HN -0.116 nan 8.280 nan 0.000 0.507 217 V N 0.934 120.919 119.914 0.119 0.000 2.287 217 V HA -0.355 3.765 4.120 -0.001 0.000 0.248 217 V C 2.380 178.392 176.094 -0.137 0.000 1.053 217 V CA 2.328 64.617 62.300 -0.018 0.000 1.027 217 V CB -0.858 30.940 31.823 -0.042 0.000 0.646 217 V HN 0.557 nan 8.190 nan 0.000 0.447 218 E N 0.497 120.645 120.200 -0.087 0.000 2.097 218 E HA -0.290 4.060 4.350 -0.001 0.000 0.196 218 E C 2.118 178.629 176.600 -0.149 0.000 1.000 218 E CA 1.702 58.054 56.400 -0.080 0.000 0.804 218 E CB -0.254 29.451 29.700 0.008 0.000 0.740 218 E HN 0.583 nan 8.360 nan 0.000 0.454 219 A N 0.391 123.057 122.820 -0.256 0.000 2.015 219 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 219 A C 2.333 179.543 177.584 -0.623 0.000 1.163 219 A CA 1.159 52.925 52.037 -0.451 0.000 0.646 219 A CB -0.320 18.331 19.000 -0.582 0.000 0.806 219 A HN 0.225 nan 8.150 nan 0.000 0.448 220 V N 0.162 119.769 119.914 -0.512 0.000 2.270 220 V HA -0.288 3.831 4.120 -0.001 0.000 0.245 220 V C 2.656 178.710 176.094 -0.066 0.000 1.043 220 V CA 1.913 64.086 62.300 -0.211 0.000 1.014 220 V CB -0.752 31.017 31.823 -0.089 0.000 0.645 220 V HN 0.491 nan 8.190 nan 0.000 0.447 221 M N 0.125 119.639 119.600 -0.143 0.000 2.539 221 M HA -0.298 4.182 4.480 -0.001 0.000 0.265 221 M C 2.173 178.459 176.300 -0.022 0.000 1.064 221 M CA 2.125 57.377 55.300 -0.081 0.000 1.077 221 M CB -1.459 31.082 32.600 -0.098 0.000 1.246 221 M HN 0.231 nan 8.290 nan 0.000 0.470 222 K N -0.760 119.611 120.400 -0.049 0.000 2.090 222 K HA -0.286 4.034 4.320 -0.001 0.000 0.218 222 K C 2.201 178.798 176.600 -0.005 0.000 1.055 222 K CA 2.227 58.495 56.287 -0.032 0.000 0.941 222 K CB -0.564 31.908 32.500 -0.046 0.000 0.722 222 K HN 0.425 nan 8.250 nan 0.000 0.458 223 H N -0.033 118.990 119.070 -0.078 0.000 2.289 223 H HA -0.149 4.407 4.556 -0.001 0.000 0.296 223 H C 1.354 176.621 175.328 -0.102 0.000 1.091 223 H CA 1.863 57.870 56.048 -0.069 0.000 1.274 223 H CB 0.239 29.980 29.762 -0.035 0.000 1.364 223 H HN 0.175 nan 8.280 nan 0.000 0.490 224 E N 1.067 121.279 120.200 0.021 0.000 2.516 224 E HA -0.035 4.315 4.350 -0.001 0.000 0.199 224 E C -0.072 176.518 176.600 -0.017 0.000 1.069 224 E CA -0.012 56.396 56.400 0.013 0.000 0.876 224 E CB -0.502 29.321 29.700 0.205 0.000 0.843 224 E HN 0.435 nan 8.360 nan 0.000 0.530 225 N N 2.094 120.766 118.700 -0.047 0.000 2.681 225 N HA -0.194 4.546 4.740 -0.001 0.000 0.259 225 N C -0.681 174.830 175.510 0.001 0.000 1.066 225 N CA 1.103 54.131 53.050 -0.037 0.000 0.717 225 N CB -0.635 37.819 38.487 -0.053 0.000 0.885 225 N HN 0.278 nan 8.380 nan 0.000 0.547 226 D N -1.443 118.964 120.400 0.012 0.000 3.009 226 D HA 0.635 5.275 4.640 -0.001 0.000 0.318 226 D C -0.624 175.682 176.300 0.010 0.000 1.273 226 D CA 0.063 54.082 54.000 0.032 0.000 1.001 226 D CB 1.903 42.756 40.800 0.089 0.000 1.411 226 D HN 0.051 nan 8.370 nan 0.000 0.577 227 T N -0.125 114.438 114.554 0.014 0.000 2.840 227 T HA 0.320 4.670 4.350 -0.001 0.000 0.317 227 T C 0.399 175.093 174.700 -0.010 0.000 1.401 227 T CA -0.519 61.578 62.100 -0.005 0.000 1.028 227 T CB 0.816 69.684 68.868 0.000 0.000 1.317 227 T HN 0.248 nan 8.240 nan 0.000 0.495 228 L N 2.237 123.445 121.223 -0.024 0.000 2.418 228 L HA 0.255 4.594 4.340 -0.001 0.000 0.218 228 L C 0.765 177.628 176.870 -0.011 0.000 1.125 228 L CA 0.367 55.189 54.840 -0.030 0.000 0.835 228 L CB 0.278 42.315 42.059 -0.037 0.000 0.953 228 L HN 0.463 nan 8.230 nan 0.000 0.454 229 V N 1.332 121.243 119.914 -0.005 0.000 2.458 229 V HA 0.083 4.203 4.120 -0.001 0.000 0.287 229 V C 1.297 177.397 176.094 0.011 0.000 1.009 229 V CA 1.125 63.426 62.300 0.001 0.000 1.091 229 V CB 0.021 31.844 31.823 -0.000 0.000 0.960 229 V HN 0.664 nan 8.190 nan 0.000 0.476 230 G N 4.006 112.813 108.800 0.010 0.000 2.160 230 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.251 230 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.251 230 G C 0.216 175.134 174.900 0.031 0.000 1.008 230 G CA 0.028 45.139 45.100 0.019 0.000 0.724 230 G HN 0.575 nan 8.290 nan 0.000 0.514 231 K N 0.591 121.009 120.400 0.030 0.000 2.098 231 K HA 0.585 4.904 4.320 -0.001 0.000 0.257 231 K C 0.600 177.229 176.600 0.047 0.000 0.999 231 K CA 0.292 56.607 56.287 0.048 0.000 0.924 231 K CB 1.165 33.694 32.500 0.048 0.000 1.028 231 K HN 0.411 nan 8.250 nan 0.000 0.466 232 T N -2.142 112.453 114.554 0.068 0.000 2.885 232 T HA 0.595 4.945 4.350 -0.001 0.000 0.285 232 T C -0.172 174.575 174.700 0.079 0.000 1.019 232 T CA -0.859 61.284 62.100 0.071 0.000 1.010 232 T CB 1.360 70.282 68.868 0.090 0.000 1.022 232 T HN 0.191 nan 8.240 nan 0.000 0.466 233 V N 0.784 120.739 119.914 0.070 0.000 2.735 233 V HA 0.804 4.924 4.120 -0.001 0.000 0.310 233 V C -0.007 176.137 176.094 0.083 0.000 1.061 233 V CA -1.355 60.992 62.300 0.078 0.000 0.913 233 V CB 1.790 33.642 31.823 0.049 0.000 1.005 233 V HN 1.281 nan 8.190 nan 0.000 0.428 234 A N 5.203 128.095 122.820 0.120 0.000 2.280 234 A HA 0.795 5.115 4.320 -0.001 0.000 0.320 234 A C -0.599 177.095 177.584 0.184 0.000 1.366 234 A CA -0.321 51.780 52.037 0.106 0.000 0.938 234 A CB 0.023 19.113 19.000 0.149 0.000 1.157 234 A HN 0.791 nan 8.150 nan 0.000 0.536 235 L N 1.853 123.120 121.223 0.074 0.000 2.360 235 L HA 0.740 5.080 4.340 -0.001 0.000 0.271 235 L C 0.546 177.455 176.870 0.066 0.000 1.057 235 L CA -0.552 54.361 54.840 0.122 0.000 0.803 235 L CB 1.882 43.982 42.059 0.068 0.000 1.207 235 L HN 0.705 nan 8.230 nan 0.000 0.445 236 A N 1.398 124.343 122.820 0.207 0.000 2.342 236 A HA 0.855 5.174 4.320 -0.001 0.000 0.323 236 A C 0.059 177.734 177.584 0.152 0.000 1.125 236 A CA 0.100 52.238 52.037 0.169 0.000 0.785 236 A CB 1.367 20.660 19.000 0.489 0.000 1.221 236 A HN 0.954 nan 8.150 nan 0.000 0.463 237 G N -0.014 108.874 108.800 0.146 0.000 2.712 237 G HA2 0.229 4.189 3.960 -0.001 0.000 0.683 237 G HA3 0.229 4.189 3.960 -0.001 0.000 0.683 237 G C -0.354 174.673 174.900 0.212 0.000 1.320 237 G CA 0.151 45.321 45.100 0.117 0.000 0.847 237 G HN 2.150 nan 8.290 nan 0.000 0.553 238 F N -1.220 118.763 119.950 0.055 0.000 2.901 238 F HA 0.631 5.158 4.527 -0.001 0.000 0.329 238 F C 0.967 176.806 175.800 0.065 0.000 1.185 238 F CA 0.020 58.055 58.000 0.058 0.000 1.114 238 F CB -0.316 38.713 39.000 0.047 0.000 1.199 238 F HN 0.939 nan 8.300 nan 0.000 0.513 239 G N 0.930 109.605 108.800 -0.207 0.000 2.510 239 G HA2 0.059 4.018 3.960 -0.001 0.000 0.280 239 G HA3 0.059 4.018 3.960 -0.001 0.000 0.280 239 G C 0.502 175.424 174.900 0.036 0.000 1.386 239 G CA -0.014 44.985 45.100 -0.167 0.000 1.047 239 G HN 0.280 nan 8.290 nan 0.000 0.527 240 N N -1.699 117.007 118.700 0.009 0.000 2.132 240 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 240 N C 2.064 177.710 175.510 0.227 0.000 1.015 240 N CA 1.922 55.047 53.050 0.126 0.000 0.864 240 N CB -0.055 38.437 38.487 0.008 0.000 1.006 240 N HN 0.158 nan 8.380 nan 0.000 0.430 241 V N 0.248 120.221 119.914 0.099 0.000 2.323 241 V HA -0.085 4.034 4.120 -0.001 0.000 0.244 241 V C 2.434 178.578 176.094 0.085 0.000 1.041 241 V CA 1.733 64.074 62.300 0.068 0.000 1.025 241 V CB -1.194 30.636 31.823 0.012 0.000 0.656 241 V HN 0.507 nan 8.190 nan 0.000 0.451 242 A N -0.543 122.337 122.820 0.100 0.000 1.908 242 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 242 A C 1.974 179.643 177.584 0.143 0.000 1.181 242 A CA 2.119 54.220 52.037 0.106 0.000 0.627 242 A CB -1.008 18.063 19.000 0.117 0.000 0.818 242 A HN 0.762 nan 8.150 nan 0.000 0.445 243 W N 0.758 122.076 121.300 0.030 0.000 2.335 243 W HA -0.097 4.563 4.660 -0.000 0.000 0.311 243 W C 2.115 178.673 176.519 0.065 0.000 1.213 243 W CA 2.169 59.544 57.345 0.049 0.000 1.274 243 W CB -0.594 28.891 29.460 0.042 0.000 1.148 243 W HN 0.218 nan 8.180 nan 0.000 0.498 244 G N 0.027 108.742 108.800 -0.141 0.000 2.403 244 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 244 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 244 G C 1.597 176.423 174.900 -0.123 0.000 1.154 244 G CA 1.292 46.191 45.100 -0.335 0.000 0.784 244 G HN 0.510 nan 8.290 nan 0.000 0.538 245 A N 1.416 124.191 122.820 -0.075 0.000 1.858 245 A HA 0.252 4.571 4.320 -0.001 0.000 0.216 245 A C 2.853 180.369 177.584 -0.114 0.000 1.190 245 A CA 2.375 54.364 52.037 -0.080 0.000 0.617 245 A CB -1.012 17.963 19.000 -0.042 0.000 0.827 245 A HN 0.778 nan 8.150 nan 0.000 0.443 246 A N -0.438 122.326 122.820 -0.094 0.000 1.873 246 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 246 A C 2.165 179.660 177.584 -0.148 0.000 1.193 246 A CA 2.034 54.017 52.037 -0.090 0.000 0.629 246 A CB -0.598 18.379 19.000 -0.038 0.000 0.826 246 A HN 0.471 nan 8.150 nan 0.000 0.447 247 K N -0.618 119.633 120.400 -0.249 0.000 2.034 247 K HA -0.266 4.054 4.320 -0.001 0.000 0.214 247 K C 2.233 178.685 176.600 -0.248 0.000 1.051 247 K CA 2.232 58.359 56.287 -0.266 0.000 0.931 247 K CB -0.181 32.086 32.500 -0.388 0.000 0.715 247 K HN 0.426 nan 8.250 nan 0.000 0.446 248 K N 1.132 121.338 120.400 -0.322 0.000 2.103 248 K HA -0.019 4.301 4.320 -0.001 0.000 0.204 248 K C 2.055 178.504 176.600 -0.252 0.000 1.052 248 K CA 0.779 56.817 56.287 -0.416 0.000 0.945 248 K CB -0.183 31.884 32.500 -0.722 0.000 0.722 248 K HN 0.071 nan 8.250 nan 0.000 0.443 249 L N 0.286 121.397 121.223 -0.187 0.000 2.042 249 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 249 L C 2.453 179.267 176.870 -0.094 0.000 1.076 249 L CA 1.458 56.226 54.840 -0.121 0.000 0.749 249 L CB -0.613 41.393 42.059 -0.088 0.000 0.893 249 L HN 0.350 nan 8.230 nan 0.000 0.432 250 A N -0.104 122.657 122.820 -0.099 0.000 1.877 250 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 250 A C 2.097 179.638 177.584 -0.072 0.000 1.186 250 A CA 1.714 53.708 52.037 -0.073 0.000 0.620 250 A CB -0.462 18.498 19.000 -0.068 0.000 0.822 250 A HN 0.509 nan 8.150 nan 0.000 0.443 251 E N -0.035 120.104 120.200 -0.102 0.000 2.204 251 E HA -0.078 4.271 4.350 -0.001 0.000 0.195 251 E C 1.498 178.061 176.600 -0.062 0.000 0.990 251 E CA 0.742 57.092 56.400 -0.084 0.000 0.821 251 E CB -0.256 29.376 29.700 -0.113 0.000 0.750 251 E HN 0.576 nan 8.360 nan 0.000 0.477 252 L N -0.161 121.021 121.223 -0.069 0.000 2.599 252 L HA 0.082 4.422 4.340 -0.001 0.000 0.230 252 L C 1.335 178.186 176.870 -0.031 0.000 1.141 252 L CA 0.602 55.417 54.840 -0.041 0.000 0.877 252 L CB -0.152 41.882 42.059 -0.042 0.000 1.009 252 L HN 0.361 nan 8.230 nan 0.000 0.447 253 G N -0.225 108.554 108.800 -0.033 0.000 2.157 253 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.239 253 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.239 253 G C 0.306 175.195 174.900 -0.018 0.000 0.982 253 G CA 0.134 45.221 45.100 -0.022 0.000 0.650 253 G HN 0.509 nan 8.290 nan 0.000 0.527 254 A N -0.238 122.567 122.820 -0.026 0.000 2.420 254 A HA 0.980 5.300 4.320 -0.001 0.000 0.291 254 A C 0.251 177.826 177.584 -0.016 0.000 1.228 254 A CA 0.350 52.377 52.037 -0.016 0.000 0.933 254 A CB 1.068 20.056 19.000 -0.020 0.000 1.428 254 A HN 1.338 nan 8.150 nan 0.000 0.493 255 K N -0.820 119.578 120.400 -0.003 0.000 2.543 255 K HA 0.656 4.976 4.320 -0.001 0.000 0.255 255 K C -1.063 175.543 176.600 0.010 0.000 0.934 255 K CA -0.353 55.933 56.287 -0.003 0.000 0.810 255 K CB 1.834 34.332 32.500 -0.003 0.000 1.315 255 K HN 0.970 nan 8.250 nan 0.000 0.433 256 A N 2.597 125.417 122.820 -0.000 0.000 2.362 256 A HA 0.412 4.732 4.320 -0.001 0.000 0.276 256 A C 0.743 178.336 177.584 0.015 0.000 1.153 256 A CA -0.284 51.758 52.037 0.009 0.000 0.813 256 A CB 0.375 19.372 19.000 -0.006 0.000 1.081 256 A HN 0.928 nan 8.150 nan 0.000 0.507 257 V N 0.362 120.303 119.914 0.046 0.000 3.604 257 V HA 0.266 4.386 4.120 -0.001 0.000 0.277 257 V C 0.576 176.745 176.094 0.125 0.000 1.399 257 V CA 0.975 63.327 62.300 0.086 0.000 1.034 257 V CB -0.841 31.089 31.823 0.178 0.000 0.824 257 V HN 0.951 nan 8.190 nan 0.000 0.439 258 T N -1.058 113.521 114.554 0.042 0.000 2.916 258 T HA 0.813 5.163 4.350 -0.001 0.000 0.292 258 T C -0.914 173.764 174.700 -0.037 0.000 1.055 258 T CA -0.623 61.472 62.100 -0.009 0.000 1.009 258 T CB 2.747 71.481 68.868 -0.223 0.000 1.118 258 T HN 0.192 nan 8.240 nan 0.000 0.497 259 L N 0.798 122.013 121.223 -0.013 0.000 2.322 259 L HA 0.881 5.220 4.340 -0.001 0.000 0.252 259 L C -0.552 176.368 176.870 0.083 0.000 1.055 259 L CA -1.086 53.767 54.840 0.022 0.000 0.849 259 L CB 2.401 44.435 42.059 -0.042 0.000 1.446 259 L HN 1.075 nan 8.230 nan 0.000 0.416 260 S N -0.609 115.198 115.700 0.179 0.000 2.547 260 S HA 0.868 5.338 4.470 -0.001 0.000 0.270 260 S C -1.026 173.790 174.600 0.361 0.000 1.150 260 S CA -0.049 58.276 58.200 0.207 0.000 0.850 260 S CB 2.084 65.311 63.200 0.045 0.000 1.118 260 S HN 0.969 nan 8.310 nan 0.000 0.461 261 G N 0.962 109.970 108.800 0.347 0.000 2.866 261 G HA2 0.711 4.670 3.960 -0.001 0.000 0.289 261 G HA3 0.711 4.670 3.960 -0.001 0.000 0.289 261 G C -2.581 172.491 174.900 0.288 0.000 1.396 261 G CA -1.412 43.953 45.100 0.443 0.000 0.848 261 G HN 0.503 nan 8.290 nan 0.000 0.515 262 P HA 0.025 nan 4.420 nan 0.000 0.221 262 P C 0.826 178.234 177.300 0.179 0.000 1.150 262 P CA 1.147 64.354 63.100 0.178 0.000 0.800 262 P CB 0.156 31.940 31.700 0.140 0.000 0.787 263 D N -1.098 119.435 120.400 0.222 0.000 2.319 263 D HA 0.190 4.830 4.640 -0.001 0.000 0.230 263 D C 1.054 177.564 176.300 0.351 0.000 1.094 263 D CA 0.318 54.475 54.000 0.263 0.000 0.856 263 D CB -0.044 40.913 40.800 0.262 0.000 0.915 263 D HN 0.210 nan 8.370 nan 0.000 0.517 264 G N -0.059 108.905 108.800 0.273 0.000 2.280 264 G HA2 0.161 4.121 3.960 -0.001 0.000 0.277 264 G HA3 0.161 4.121 3.960 -0.001 0.000 0.277 264 G C -1.468 173.595 174.900 0.271 0.000 1.288 264 G CA -0.473 44.717 45.100 0.150 0.000 1.075 264 G HN 0.388 nan 8.290 nan 0.000 0.480 265 Y N -0.552 119.813 120.300 0.108 0.000 2.634 265 Y HA 0.865 5.415 4.550 -0.000 0.000 0.340 265 Y C -0.385 175.713 175.900 0.330 0.000 1.058 265 Y CA -1.423 56.749 58.100 0.120 0.000 1.081 265 Y CB 1.202 39.584 38.460 -0.130 0.000 1.295 265 Y HN 1.386 nan 8.280 nan 0.000 0.487 266 I N 0.030 120.957 120.570 0.595 0.000 2.846 266 I HA 0.683 4.853 4.170 -0.001 0.000 0.307 266 I C -1.986 174.508 176.117 0.629 0.000 1.053 266 I CA -1.553 60.095 61.300 0.580 0.000 1.050 266 I CB 2.168 40.441 38.000 0.456 0.000 1.239 266 I HN 0.676 nan 8.210 nan 0.000 0.439 267 Y N 3.028 123.601 120.300 0.455 0.000 2.346 267 Y HA 0.649 5.198 4.550 -0.001 0.000 0.332 267 Y C -1.599 174.475 175.900 0.291 0.000 0.985 267 Y CA -1.068 57.238 58.100 0.344 0.000 1.112 267 Y CB 1.417 40.104 38.460 0.378 0.000 1.170 267 Y HN 0.782 nan 8.280 nan 0.000 0.447 268 D N 8.501 128.760 120.400 -0.237 0.000 2.364 268 D HA 0.338 4.978 4.640 -0.001 0.000 0.251 268 D C -2.501 173.574 176.300 -0.375 0.000 1.282 268 D CA -2.017 51.853 54.000 -0.216 0.000 0.927 268 D CB 1.957 42.813 40.800 0.094 0.000 1.267 268 D HN 0.267 nan 8.370 nan 0.000 0.531 269 P HA -0.024 nan 4.420 nan 0.000 0.226 269 P C 0.902 178.120 177.300 -0.137 0.000 1.153 269 P CA 0.689 63.540 63.100 -0.414 0.000 0.777 269 P CB 0.447 31.892 31.700 -0.425 0.000 0.794 270 E N -0.333 119.799 120.200 -0.114 0.000 2.285 270 E HA 0.146 4.496 4.350 -0.001 0.000 0.194 270 E C 1.049 177.622 176.600 -0.044 0.000 0.997 270 E CA 0.742 57.108 56.400 -0.058 0.000 0.845 270 E CB -0.402 29.266 29.700 -0.053 0.000 0.782 270 E HN 0.177 nan 8.360 nan 0.000 0.491 271 G N 1.760 110.528 108.800 -0.053 0.000 2.785 271 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.686 271 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.686 271 G C -0.418 174.465 174.900 -0.030 0.000 1.155 271 G CA -0.625 44.456 45.100 -0.031 0.000 0.760 271 G HN 0.132 nan 8.290 nan 0.000 0.624 272 I N 2.363 122.921 120.570 -0.021 0.000 2.366 272 I HA 0.258 4.428 4.170 -0.001 0.000 0.302 272 I C 1.671 177.777 176.117 -0.019 0.000 1.194 272 I CA 0.844 62.137 61.300 -0.012 0.000 1.667 272 I CB 0.043 38.028 38.000 -0.025 0.000 1.501 272 I HN 0.686 nan 8.210 nan 0.000 0.776 273 T N -1.827 112.708 114.554 -0.033 0.000 3.091 273 T HA 0.157 4.507 4.350 -0.001 0.000 0.277 273 T C 0.578 175.264 174.700 -0.024 0.000 0.996 273 T CA -0.219 61.864 62.100 -0.028 0.000 0.897 273 T CB -0.154 68.697 68.868 -0.028 0.000 1.109 273 T HN 0.450 nan 8.240 nan 0.000 0.534 274 T N -1.297 113.238 114.554 -0.032 0.000 2.945 274 T HA 0.500 4.849 4.350 -0.001 0.000 0.286 274 T C 0.928 175.646 174.700 0.030 0.000 1.025 274 T CA -0.716 61.375 62.100 -0.014 0.000 1.039 274 T CB 2.242 71.087 68.868 -0.038 0.000 1.068 274 T HN 0.037 nan 8.240 nan 0.000 0.497 275 E N 0.378 120.610 120.200 0.052 0.000 2.048 275 E HA -0.245 4.105 4.350 -0.001 0.000 0.202 275 E C 1.884 178.567 176.600 0.139 0.000 1.021 275 E CA 1.730 58.189 56.400 0.097 0.000 0.825 275 E CB -0.092 29.661 29.700 0.089 0.000 0.756 275 E HN 0.871 nan 8.360 nan 0.000 0.454 276 E N 0.792 121.065 120.200 0.122 0.000 2.097 276 E HA -0.249 4.100 4.350 -0.001 0.000 0.196 276 E C 1.971 178.721 176.600 0.250 0.000 1.000 276 E CA 1.346 57.859 56.400 0.190 0.000 0.804 276 E CB 0.095 29.892 29.700 0.162 0.000 0.740 276 E HN 0.142 nan 8.360 nan 0.000 0.454 277 K N -0.015 120.395 120.400 0.017 0.000 1.985 277 K HA -0.165 4.155 4.320 -0.001 0.000 0.210 277 K C 2.279 179.051 176.600 0.286 0.000 1.047 277 K CA 1.373 57.600 56.287 -0.100 0.000 0.932 277 K CB -0.253 32.079 32.500 -0.279 0.000 0.716 277 K HN 0.069 nan 8.250 nan 0.000 0.439 278 I N 2.358 123.060 120.570 0.221 0.000 2.151 278 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 278 I C 1.488 177.867 176.117 0.436 0.000 1.080 278 I CA 1.747 63.229 61.300 0.304 0.000 1.339 278 I CB -0.625 37.493 38.000 0.196 0.000 1.039 278 I HN 0.247 nan 8.210 nan 0.000 0.409 279 N N -1.285 117.636 118.700 0.367 0.000 2.381 279 N HA -0.238 4.502 4.740 -0.001 0.000 0.182 279 N C 1.746 177.427 175.510 0.284 0.000 1.025 279 N CA 0.653 53.892 53.050 0.314 0.000 0.888 279 N CB -0.438 38.194 38.487 0.242 0.000 0.965 279 N HN 0.318 nan 8.380 nan 0.000 0.438 280 Y N 1.579 122.054 120.300 0.292 0.000 2.224 280 Y HA -0.068 4.481 4.550 -0.001 0.000 0.289 280 Y C 2.022 178.086 175.900 0.273 0.000 1.146 280 Y CA 1.184 59.467 58.100 0.305 0.000 1.182 280 Y CB -0.170 38.606 38.460 0.527 0.000 0.983 280 Y HN 0.030 nan 8.280 nan 0.000 0.524 281 M N -0.738 119.021 119.600 0.266 0.000 2.144 281 M HA -0.279 4.200 4.480 -0.001 0.000 0.260 281 M C 1.952 178.262 176.300 0.016 0.000 1.067 281 M CA 1.718 57.139 55.300 0.202 0.000 1.095 281 M CB -0.511 32.308 32.600 0.365 0.000 1.365 281 M HN 0.270 nan 8.290 nan 0.000 0.406 282 L N -0.969 120.190 121.223 -0.107 0.000 2.156 282 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 282 L C 2.361 179.124 176.870 -0.179 0.000 1.095 282 L CA 0.903 55.603 54.840 -0.232 0.000 0.770 282 L CB -0.704 41.164 42.059 -0.319 0.000 0.914 282 L HN 0.332 nan 8.230 nan 0.000 0.439 283 E N 0.280 120.349 120.200 -0.219 0.000 2.107 283 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 283 E C 2.326 178.776 176.600 -0.250 0.000 0.982 283 E CA 1.000 57.255 56.400 -0.241 0.000 0.809 283 E CB 0.038 29.569 29.700 -0.282 0.000 0.756 283 E HN 0.457 nan 8.360 nan 0.000 0.459 284 M N -0.116 119.278 119.600 -0.342 0.000 2.065 284 M HA -0.200 4.280 4.480 -0.001 0.000 0.259 284 M C 2.510 178.875 176.300 0.108 0.000 1.069 284 M CA 1.503 56.705 55.300 -0.164 0.000 1.110 284 M CB -0.235 32.263 32.600 -0.170 0.000 1.328 284 M HN -0.042 nan 8.290 nan 0.000 0.405 285 R N 0.057 120.636 120.500 0.131 0.000 2.081 285 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 285 R C 2.139 178.431 176.300 -0.014 0.000 1.131 285 R CA 1.637 57.773 56.100 0.060 0.000 0.960 285 R CB -0.267 29.995 30.300 -0.062 0.000 0.856 285 R HN 0.401 nan 8.270 nan 0.000 0.436 286 A N 0.307 123.094 122.820 -0.055 0.000 1.930 286 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 286 A C 2.101 179.663 177.584 -0.037 0.000 1.175 286 A CA 1.807 53.807 52.037 -0.061 0.000 0.627 286 A CB -0.549 18.402 19.000 -0.081 0.000 0.815 286 A HN 0.569 nan 8.150 nan 0.000 0.443 287 S N -1.314 114.369 115.700 -0.029 0.000 2.399 287 S HA 0.202 4.671 4.470 -0.001 0.000 0.231 287 S C 1.686 176.288 174.600 0.003 0.000 1.022 287 S CA 1.393 59.584 58.200 -0.016 0.000 0.983 287 S CB -0.890 62.299 63.200 -0.020 0.000 0.803 287 S HN 1.996 nan 8.310 nan 0.000 0.480 288 G N 1.511 110.323 108.800 0.021 0.000 2.153 288 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.252 288 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.252 288 G C 0.820 175.748 174.900 0.046 0.000 0.994 288 G CA 0.467 45.583 45.100 0.027 0.000 0.698 288 G HN 0.581 nan 8.290 nan 0.000 0.521 289 R N -0.169 120.367 120.500 0.060 0.000 2.153 289 R HA 0.119 4.459 4.340 -0.001 0.000 0.218 289 R C 1.387 177.745 176.300 0.096 0.000 1.072 289 R CA 0.675 56.809 56.100 0.057 0.000 0.990 289 R CB -0.216 30.099 30.300 0.026 0.000 0.889 289 R HN 0.527 nan 8.270 nan 0.000 0.452 290 N N 0.215 119.028 118.700 0.188 0.000 2.754 290 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 290 N C -1.226 174.426 175.510 0.236 0.000 1.093 290 N CA 0.688 53.910 53.050 0.286 0.000 0.699 290 N CB -0.522 38.063 38.487 0.164 0.000 1.016 290 N HN 0.143 nan 8.380 nan 0.000 0.552 291 K N 0.435 120.909 120.400 0.123 0.000 2.572 291 K HA 0.304 4.623 4.320 -0.001 0.000 0.244 291 K C 0.489 176.949 176.600 -0.233 0.000 0.965 291 K CA -0.412 55.862 56.287 -0.021 0.000 0.943 291 K CB 1.707 34.173 32.500 -0.056 0.000 1.154 291 K HN -0.010 nan 8.250 nan 0.000 0.447 292 V N 3.487 123.271 119.914 -0.216 0.000 2.913 292 V HA -0.197 3.923 4.120 -0.001 0.000 0.260 292 V C 2.075 178.039 176.094 -0.217 0.000 1.098 292 V CA 1.797 63.906 62.300 -0.319 0.000 1.121 292 V CB -0.144 31.681 31.823 0.003 0.000 0.714 292 V HN 0.773 nan 8.190 nan 0.000 0.487 293 Q N -0.226 119.333 119.800 -0.402 0.000 2.170 293 Q HA -0.227 4.113 4.340 -0.001 0.000 0.203 293 Q C 1.606 177.408 176.000 -0.330 0.000 0.976 293 Q CA 1.897 57.260 55.803 -0.734 0.000 0.858 293 Q CB -0.078 27.977 28.738 -1.139 0.000 0.907 293 Q HN 0.726 nan 8.270 nan 0.000 0.433 294 D N -0.401 119.890 120.400 -0.182 0.000 2.263 294 D HA -0.175 4.465 4.640 -0.001 0.000 0.208 294 D C 1.406 177.739 176.300 0.055 0.000 0.971 294 D CA 0.787 54.754 54.000 -0.054 0.000 0.867 294 D CB -0.439 40.373 40.800 0.019 0.000 0.929 294 D HN 0.390 nan 8.370 nan 0.000 0.492 295 Y N 1.614 121.927 120.300 0.022 0.000 2.184 295 Y HA -0.070 4.479 4.550 -0.000 0.000 0.290 295 Y C 2.412 178.339 175.900 0.044 0.000 1.129 295 Y CA 1.563 59.754 58.100 0.152 0.000 1.144 295 Y CB -0.306 38.281 38.460 0.211 0.000 0.995 295 Y HN -0.036 nan 8.280 nan 0.000 0.513 296 A N 0.216 123.147 122.820 0.184 0.000 1.883 296 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 296 A C 1.836 179.376 177.584 -0.072 0.000 1.186 296 A CA 2.169 54.269 52.037 0.105 0.000 0.624 296 A CB -0.870 18.209 19.000 0.132 0.000 0.822 296 A HN 0.549 nan 8.150 nan 0.000 0.444 297 D N -0.906 119.402 120.400 -0.155 0.000 2.269 297 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 297 D C 1.871 177.997 176.300 -0.290 0.000 0.963 297 D CA 1.485 55.374 54.000 -0.185 0.000 0.864 297 D CB -0.032 40.663 40.800 -0.176 0.000 0.936 297 D HN 0.520 nan 8.370 nan 0.000 0.505 298 K N -0.064 120.054 120.400 -0.470 0.000 2.067 298 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 298 K C 1.186 177.232 176.600 -0.923 0.000 1.048 298 K CA 0.887 56.675 56.287 -0.833 0.000 0.954 298 K CB -0.296 31.376 32.500 -1.380 0.000 0.737 298 K HN -0.020 nan 8.250 nan 0.000 0.444 299 F N 0.554 120.212 119.950 -0.487 0.000 2.695 299 F HA 0.384 4.911 4.527 -0.000 0.000 0.303 299 F C 0.768 176.433 175.800 -0.224 0.000 1.091 299 F CA -0.054 57.698 58.000 -0.414 0.000 1.300 299 F CB 0.182 38.781 39.000 -0.668 0.000 1.071 299 F HN 0.222 nan 8.300 nan 0.000 0.578 300 G N 2.061 110.822 108.800 -0.065 0.000 2.381 300 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.281 300 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.281 300 G C -0.289 174.638 174.900 0.044 0.000 0.984 300 G CA 0.296 45.384 45.100 -0.019 0.000 1.339 300 G HN 0.612 nan 8.290 nan 0.000 0.485 301 V N -2.557 117.415 119.914 0.096 0.000 3.156 301 V HA 0.814 4.934 4.120 -0.001 0.000 0.311 301 V C 0.394 176.603 176.094 0.192 0.000 1.208 301 V CA -1.477 60.912 62.300 0.149 0.000 1.063 301 V CB 1.754 33.704 31.823 0.211 0.000 1.098 301 V HN 0.435 nan 8.190 nan 0.000 0.452 302 Q N 1.056 121.007 119.800 0.251 0.000 2.315 302 Q HA 0.299 4.639 4.340 -0.001 0.000 0.289 302 Q C -1.269 174.957 176.000 0.377 0.000 1.044 302 Q CA 0.615 56.575 55.803 0.262 0.000 0.920 302 Q CB 0.695 29.773 28.738 0.567 0.000 1.214 302 Q HN 0.756 nan 8.270 nan 0.000 0.392 303 F N 4.378 124.258 119.950 -0.117 0.000 2.579 303 F HA 0.334 4.860 4.527 -0.001 0.000 0.325 303 F C -1.612 174.037 175.800 -0.251 0.000 1.162 303 F CA -1.185 56.805 58.000 -0.015 0.000 0.946 303 F CB 0.762 39.771 39.000 0.015 0.000 1.211 303 F HN 0.263 nan 8.300 nan 0.000 0.447 304 F N 6.929 126.246 119.950 -1.056 0.000 2.318 304 F HA 0.470 4.996 4.527 -0.000 0.000 0.356 304 F C -2.383 172.787 175.800 -1.051 0.000 1.109 304 F CA -3.614 53.769 58.000 -1.029 0.000 1.234 304 F CB -0.371 38.029 39.000 -0.999 0.000 1.545 304 F HN 0.214 nan 8.300 nan 0.000 0.534 305 P HA 0.036 nan 4.420 nan 0.000 0.266 305 P C 1.112 178.276 177.300 -0.226 0.000 1.186 305 P CA 1.034 63.808 63.100 -0.543 0.000 0.767 305 P CB 0.735 32.257 31.700 -0.297 0.000 0.820 306 G N 0.921 109.672 108.800 -0.082 0.000 2.200 306 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.268 306 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.268 306 G C -0.017 174.882 174.900 -0.001 0.000 0.986 306 G CA 0.328 45.419 45.100 -0.014 0.000 0.677 306 G HN 0.626 nan 8.290 nan 0.000 0.532 307 E N -0.492 119.692 120.200 -0.025 0.000 2.244 307 E HA 0.513 4.863 4.350 -0.001 0.000 0.266 307 E C -0.220 176.478 176.600 0.164 0.000 0.914 307 E CA -0.905 55.520 56.400 0.042 0.000 0.794 307 E CB 1.515 31.214 29.700 -0.003 0.000 1.210 307 E HN 0.204 nan 8.360 nan 0.000 0.414 308 K N 2.095 122.565 120.400 0.116 0.000 2.143 308 K HA 0.203 4.522 4.320 -0.001 0.000 0.272 308 K C -1.841 174.504 176.600 -0.425 0.000 1.001 308 K CA -1.804 54.416 56.287 -0.111 0.000 0.915 308 K CB 1.113 33.576 32.500 -0.062 0.000 1.047 308 K HN 0.190 nan 8.250 nan 0.000 0.458 309 P HA -0.077 nan 4.420 nan 0.000 0.242 309 P C -0.215 176.475 177.300 -1.018 0.000 1.197 309 P CA 0.375 62.369 63.100 -1.843 0.000 0.765 309 P CB -0.052 30.561 31.700 -1.813 0.000 0.936 310 W N 0.139 121.290 121.300 -0.248 0.000 2.662 310 W HA 0.058 4.717 4.660 -0.000 0.000 0.249 310 W C 1.812 178.261 176.519 -0.116 0.000 1.251 310 W CA 0.295 57.563 57.345 -0.129 0.000 1.277 310 W CB -0.925 28.509 29.460 -0.044 0.000 1.140 310 W HN 0.080 nan 8.180 nan 0.000 0.645 311 G N -1.065 107.696 108.800 -0.065 0.000 3.062 311 G HA2 0.010 3.970 3.960 -0.001 0.000 0.228 311 G HA3 0.010 3.970 3.960 -0.001 0.000 0.228 311 G C 0.711 175.543 174.900 -0.114 0.000 1.094 311 G CA -0.294 44.779 45.100 -0.047 0.000 0.782 311 G HN -0.045 nan 8.290 nan 0.000 0.541 312 Q N 0.465 120.128 119.800 -0.228 0.000 2.368 312 Q HA 0.256 4.596 4.340 -0.001 0.000 0.237 312 Q C -0.517 175.413 176.000 -0.116 0.000 0.987 312 Q CA 0.090 55.737 55.803 -0.260 0.000 0.896 312 Q CB 1.499 29.982 28.738 -0.425 0.000 1.241 312 Q HN 0.126 nan 8.270 nan 0.000 0.485 313 K N 1.476 121.819 120.400 -0.095 0.000 2.253 313 K HA 0.391 4.711 4.320 -0.001 0.000 0.277 313 K C -0.580 176.032 176.600 0.021 0.000 1.053 313 K CA -0.317 55.960 56.287 -0.016 0.000 0.892 313 K CB 0.514 33.012 32.500 -0.003 0.000 1.102 313 K HN 0.451 nan 8.250 nan 0.000 0.469 314 V N -0.233 119.714 119.914 0.054 0.000 3.165 314 V HA 0.390 4.510 4.120 -0.001 0.000 0.309 314 V C 0.053 176.208 176.094 0.102 0.000 1.267 314 V CA -0.715 61.636 62.300 0.084 0.000 1.067 314 V CB 1.858 33.740 31.823 0.099 0.000 1.082 314 V HN 0.607 nan 8.190 nan 0.000 0.451 315 D N 0.136 120.609 120.400 0.123 0.000 2.162 315 D HA 0.291 4.931 4.640 -0.001 0.000 0.205 315 D C 0.374 176.816 176.300 0.236 0.000 0.964 315 D CA 1.678 55.777 54.000 0.166 0.000 0.847 315 D CB 0.502 41.406 40.800 0.174 0.000 0.988 315 D HN 0.540 nan 8.370 nan 0.000 0.480 316 I N 1.375 122.064 120.570 0.198 0.000 2.545 316 I HA 0.189 4.359 4.170 -0.001 0.000 0.292 316 I C -0.676 175.547 176.117 0.177 0.000 1.040 316 I CA -0.737 60.688 61.300 0.208 0.000 1.068 316 I CB 2.990 41.072 38.000 0.136 0.000 1.251 316 I HN -0.273 nan 8.210 nan 0.000 0.424 317 I N 6.439 127.121 120.570 0.185 0.000 2.321 317 I HA 0.398 4.568 4.170 -0.001 0.000 0.291 317 I C -0.338 175.785 176.117 0.011 0.000 0.998 317 I CA -0.334 61.074 61.300 0.179 0.000 1.227 317 I CB 1.209 39.345 38.000 0.227 0.000 1.368 317 I HN 0.576 nan 8.210 nan 0.000 0.466 318 M N 8.457 128.103 119.600 0.076 0.000 1.960 318 M HA 0.286 4.766 4.480 -0.001 0.000 0.271 318 M C -2.588 173.753 176.300 0.069 0.000 0.862 318 M CA -1.466 53.821 55.300 -0.023 0.000 0.854 318 M CB 1.964 34.566 32.600 0.003 0.000 1.575 318 M HN 0.158 nan 8.290 nan 0.000 0.375 319 P HA 0.142 nan 4.420 nan 0.000 0.276 319 P C -0.274 177.048 177.300 0.035 0.000 1.264 319 P CA -0.211 62.925 63.100 0.060 0.000 0.769 319 P CB 0.471 32.075 31.700 -0.160 0.000 0.840 320 C N 3.270 122.634 119.300 0.107 0.000 2.849 320 C HA 0.557 5.017 4.460 -0.001 0.000 0.271 320 C C 1.565 176.582 174.990 0.046 0.000 1.519 320 C CA 0.461 59.507 59.018 0.047 0.000 1.783 320 C CB -1.198 26.573 27.740 0.051 0.000 2.869 320 C HN 0.602 nan 8.230 nan 0.000 0.527 321 A N 0.940 123.802 122.820 0.069 0.000 2.007 321 A HA 0.553 4.873 4.320 -0.001 0.000 0.200 321 A C 0.957 178.557 177.584 0.027 0.000 2.019 321 A CA 0.941 53.003 52.037 0.042 0.000 1.002 321 A CB -0.285 18.762 19.000 0.078 0.000 1.213 321 A HN 0.443 nan 8.150 nan 0.000 0.635 322 T N -2.392 112.197 114.554 0.059 0.000 2.762 322 T HA 0.580 4.930 4.350 -0.001 0.000 0.272 322 T C -0.475 174.251 174.700 0.044 0.000 0.982 322 T CA -0.732 61.396 62.100 0.046 0.000 1.013 322 T CB 0.923 69.826 68.868 0.059 0.000 1.309 322 T HN 0.298 nan 8.240 nan 0.000 0.572 323 Q N 1.033 120.856 119.800 0.038 0.000 2.259 323 Q HA 0.261 4.601 4.340 -0.001 0.000 0.246 323 Q C -0.063 175.961 176.000 0.039 0.000 0.920 323 Q CA -0.482 55.339 55.803 0.030 0.000 0.895 323 Q CB 0.685 29.439 28.738 0.027 0.000 1.220 323 Q HN 0.713 nan 8.270 nan 0.000 0.439 324 N N 2.346 121.062 118.700 0.027 0.000 2.702 324 N HA -0.256 4.483 4.740 -0.001 0.000 0.255 324 N C 0.197 175.738 175.510 0.052 0.000 0.983 324 N CA 0.748 53.814 53.050 0.026 0.000 0.768 324 N CB -0.426 38.071 38.487 0.016 0.000 0.918 324 N HN 0.665 nan 8.380 nan 0.000 0.540 325 D N 0.310 120.752 120.400 0.070 0.000 2.097 325 D HA -0.046 4.594 4.640 -0.001 0.000 0.197 325 D C 0.423 176.799 176.300 0.127 0.000 0.984 325 D CA 0.979 55.069 54.000 0.150 0.000 0.826 325 D CB 0.335 41.264 40.800 0.215 0.000 0.973 325 D HN 0.183 nan 8.370 nan 0.000 0.460 326 V N 2.491 122.391 119.914 -0.025 0.000 2.465 326 V HA 0.313 4.433 4.120 -0.001 0.000 0.279 326 V C -0.080 175.982 176.094 -0.053 0.000 1.045 326 V CA -0.580 61.649 62.300 -0.118 0.000 0.938 326 V CB 1.402 33.014 31.823 -0.351 0.000 0.986 326 V HN 0.228 nan 8.190 nan 0.000 0.467 327 D N 3.058 123.437 120.400 -0.036 0.000 2.493 327 D HA 0.331 4.971 4.640 -0.001 0.000 0.239 327 D C 0.904 177.152 176.300 -0.087 0.000 1.049 327 D CA -0.969 53.006 54.000 -0.042 0.000 1.008 327 D CB 1.570 42.361 40.800 -0.015 0.000 1.398 327 D HN 0.236 nan 8.370 nan 0.000 0.513 328 L N -0.116 121.034 121.223 -0.120 0.000 2.021 328 L HA -0.243 4.097 4.340 -0.001 0.000 0.215 328 L C 2.343 179.067 176.870 -0.243 0.000 1.074 328 L CA 1.910 56.605 54.840 -0.243 0.000 0.760 328 L CB -0.204 41.720 42.059 -0.225 0.000 0.889 328 L HN 0.591 nan 8.230 nan 0.000 0.433 329 E N -0.656 119.464 120.200 -0.134 0.000 2.012 329 E HA -0.309 4.041 4.350 -0.001 0.000 0.211 329 E C 2.038 178.601 176.600 -0.061 0.000 1.029 329 E CA 2.086 58.433 56.400 -0.087 0.000 0.867 329 E CB -0.175 29.508 29.700 -0.029 0.000 0.790 329 E HN 0.543 nan 8.360 nan 0.000 0.482 330 Q N -0.301 119.501 119.800 0.003 0.000 2.248 330 Q HA -0.198 4.142 4.340 -0.001 0.000 0.208 330 Q C 2.075 178.083 176.000 0.013 0.000 0.984 330 Q CA 1.198 57.044 55.803 0.072 0.000 0.875 330 Q CB -0.372 28.512 28.738 0.244 0.000 0.910 330 Q HN 0.327 nan 8.270 nan 0.000 0.433 331 A N 2.144 124.924 122.820 -0.067 0.000 1.865 331 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 331 A C 2.167 179.799 177.584 0.080 0.000 1.191 331 A CA 1.484 53.508 52.037 -0.021 0.000 0.623 331 A CB -0.318 18.670 19.000 -0.019 0.000 0.826 331 A HN 0.133 nan 8.150 nan 0.000 0.444 332 K N -0.025 120.300 120.400 -0.124 0.000 2.032 332 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 332 K C 2.001 178.618 176.600 0.029 0.000 1.048 332 K CA 1.466 57.708 56.287 -0.075 0.000 0.927 332 K CB -0.387 32.003 32.500 -0.183 0.000 0.712 332 K HN 0.449 nan 8.250 nan 0.000 0.441 333 K N 0.678 121.088 120.400 0.016 0.000 2.059 333 K HA -0.173 4.147 4.320 -0.001 0.000 0.212 333 K C 2.319 178.952 176.600 0.056 0.000 1.050 333 K CA 1.436 57.746 56.287 0.038 0.000 0.927 333 K CB -0.376 32.160 32.500 0.060 0.000 0.714 333 K HN 0.150 nan 8.250 nan 0.000 0.447 334 I N 0.654 121.268 120.570 0.073 0.000 2.133 334 I HA -0.268 3.901 4.170 -0.001 0.000 0.238 334 I C 2.346 178.497 176.117 0.057 0.000 1.074 334 I CA 1.026 62.369 61.300 0.071 0.000 1.342 334 I CB -0.365 37.660 38.000 0.042 0.000 1.053 334 I HN -0.095 nan 8.210 nan 0.000 0.404 335 V N 0.823 120.786 119.914 0.083 0.000 2.282 335 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 335 V C 2.704 178.831 176.094 0.055 0.000 1.057 335 V CA 1.857 64.198 62.300 0.068 0.000 1.032 335 V CB -1.850 30.092 31.823 0.198 0.000 0.645 335 V HN 0.481 nan 8.190 nan 0.000 0.447 336 A N 1.200 124.061 122.820 0.069 0.000 1.903 336 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 336 A C 2.020 179.621 177.584 0.029 0.000 1.191 336 A CA 2.498 54.561 52.037 0.044 0.000 0.638 336 A CB -1.121 17.900 19.000 0.036 0.000 0.823 336 A HN 0.748 nan 8.150 nan 0.000 0.451 337 N N 0.861 119.579 118.700 0.030 0.000 2.521 337 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 337 N C -0.292 175.228 175.510 0.017 0.000 1.146 337 N CA 0.551 53.615 53.050 0.023 0.000 0.893 337 N CB -0.316 38.186 38.487 0.024 0.000 0.975 337 N HN 0.789 nan 8.380 nan 0.000 0.451 338 N N -0.730 117.977 118.700 0.012 0.000 2.735 338 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 338 N C -0.194 175.307 175.510 -0.016 0.000 1.083 338 N CA 0.145 53.191 53.050 -0.006 0.000 0.703 338 N CB -2.074 36.407 38.487 -0.010 0.000 1.005 338 N HN 0.119 nan 8.380 nan 0.000 0.550 339 V N 0.004 119.918 119.914 0.001 0.000 2.637 339 V HA 0.143 4.262 4.120 -0.001 0.000 0.296 339 V C 1.420 177.488 176.094 -0.043 0.000 1.046 339 V CA 0.487 62.790 62.300 0.005 0.000 1.066 339 V CB 1.516 33.376 31.823 0.061 0.000 0.968 339 V HN 0.446 nan 8.190 nan 0.000 0.483 340 K N 4.380 124.698 120.400 -0.136 0.000 2.361 340 K HA 0.125 4.444 4.320 -0.001 0.000 0.194 340 K C -0.748 175.659 176.600 -0.322 0.000 1.032 340 K CA 0.023 56.138 56.287 -0.286 0.000 1.048 340 K CB 0.196 32.427 32.500 -0.448 0.000 0.842 340 K HN 0.729 nan 8.250 nan 0.000 0.526 341 Y N 0.532 120.891 120.300 0.098 0.000 2.388 341 Y HA 0.226 4.775 4.550 -0.001 0.000 0.328 341 Y C -1.259 174.727 175.900 0.142 0.000 0.963 341 Y CA -1.369 56.798 58.100 0.112 0.000 1.240 341 Y CB 0.808 39.321 38.460 0.089 0.000 1.118 341 Y HN -0.037 nan 8.280 nan 0.000 0.484 342 Y N 5.153 125.542 120.300 0.148 0.000 2.464 342 Y HA 0.564 5.114 4.550 -0.001 0.000 0.326 342 Y C -1.258 174.653 175.900 0.018 0.000 0.969 342 Y CA -1.609 56.510 58.100 0.031 0.000 1.270 342 Y CB 0.549 38.989 38.460 -0.033 0.000 1.103 342 Y HN 0.390 nan 8.280 nan 0.000 0.491 343 I N 6.316 126.614 120.570 -0.453 0.000 2.428 343 I HA 0.226 4.396 4.170 -0.001 0.000 0.279 343 I C -0.135 175.663 176.117 -0.532 0.000 1.040 343 I CA -0.779 60.291 61.300 -0.382 0.000 1.171 343 I CB 0.947 38.848 38.000 -0.164 0.000 1.312 343 I HN 0.606 nan 8.210 nan 0.000 0.470 344 E N 3.817 123.674 120.200 -0.572 0.000 2.384 344 E HA 0.187 4.536 4.350 -0.001 0.000 0.266 344 E C 0.299 176.724 176.600 -0.291 0.000 1.012 344 E CA -0.058 56.081 56.400 -0.436 0.000 0.901 344 E CB 2.078 31.602 29.700 -0.294 0.000 0.967 344 E HN 0.379 nan 8.360 nan 0.000 0.435 345 V N 1.849 121.634 119.914 -0.215 0.000 3.029 345 V HA 0.105 4.224 4.120 -0.001 0.000 0.230 345 V C 0.704 176.729 176.094 -0.115 0.000 1.254 345 V CA 0.673 62.878 62.300 -0.159 0.000 1.276 345 V CB 0.103 31.857 31.823 -0.115 0.000 1.080 345 V HN 0.746 nan 8.190 nan 0.000 0.495 346 A N 1.040 123.808 122.820 -0.086 0.000 2.409 346 A HA 0.215 4.535 4.320 -0.001 0.000 0.246 346 A C 0.207 177.754 177.584 -0.062 0.000 1.099 346 A CA 0.230 52.233 52.037 -0.055 0.000 0.789 346 A CB -0.359 18.629 19.000 -0.022 0.000 1.053 346 A HN 0.495 nan 8.150 nan 0.000 0.503 347 N N 0.064 118.739 118.700 -0.041 0.000 2.405 347 N HA 0.255 4.995 4.740 -0.001 0.000 0.260 347 N C 0.269 175.769 175.510 -0.017 0.000 1.152 347 N CA 0.637 53.668 53.050 -0.032 0.000 0.948 347 N CB -0.288 38.188 38.487 -0.019 0.000 1.111 347 N HN 0.791 nan 8.380 nan 0.000 0.485 348 M N 3.557 123.142 119.600 -0.024 0.000 2.253 348 M HA -0.124 4.356 4.480 -0.001 0.000 0.195 348 M C -1.926 174.369 176.300 -0.007 0.000 0.512 348 M CA 0.221 55.513 55.300 -0.012 0.000 0.442 348 M CB -0.288 32.316 32.600 0.006 0.000 1.189 348 M HN 0.395 nan 8.290 nan 0.000 0.923 349 P HA 0.138 nan 4.420 nan 0.000 0.253 349 P C -0.502 176.795 177.300 -0.005 0.000 1.281 349 P CA 0.704 63.798 63.100 -0.010 0.000 0.792 349 P CB 0.136 31.810 31.700 -0.044 0.000 1.193 350 T N -0.901 113.658 114.554 0.008 0.000 2.909 350 T HA 0.370 4.720 4.350 -0.001 0.000 0.299 350 T C -0.426 174.275 174.700 0.003 0.000 1.073 350 T CA -0.460 61.649 62.100 0.015 0.000 0.999 350 T CB 1.552 70.461 68.868 0.069 0.000 1.098 350 T HN -0.104 nan 8.240 nan 0.000 0.477 351 T N 1.889 116.439 114.554 -0.008 0.000 2.832 351 T HA 0.203 4.553 4.350 -0.001 0.000 0.296 351 T C 1.422 176.115 174.700 -0.011 0.000 0.968 351 T CA -0.856 61.237 62.100 -0.012 0.000 1.107 351 T CB 0.508 69.366 68.868 -0.016 0.000 0.916 351 T HN 0.434 nan 8.240 nan 0.000 0.517 352 N N 2.366 121.057 118.700 -0.015 0.000 2.187 352 N HA -0.212 4.528 4.740 -0.001 0.000 0.194 352 N C 1.567 177.072 175.510 -0.008 0.000 1.002 352 N CA 1.846 54.886 53.050 -0.017 0.000 0.882 352 N CB -0.117 38.354 38.487 -0.028 0.000 1.003 352 N HN 0.794 nan 8.380 nan 0.000 0.443 353 E N 0.430 120.626 120.200 -0.007 0.000 2.046 353 E HA 0.058 4.408 4.350 -0.001 0.000 0.190 353 E C 2.091 178.716 176.600 0.041 0.000 0.982 353 E CA 1.117 57.521 56.400 0.006 0.000 0.800 353 E CB -0.301 29.390 29.700 -0.015 0.000 0.756 353 E HN 0.339 nan 8.360 nan 0.000 0.449 354 A N 1.244 124.073 122.820 0.016 0.000 1.978 354 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 354 A C 2.134 179.754 177.584 0.061 0.000 1.170 354 A CA 1.047 53.108 52.037 0.040 0.000 0.636 354 A CB -0.546 18.432 19.000 -0.037 0.000 0.810 354 A HN 0.196 nan 8.150 nan 0.000 0.448 355 L N -0.205 121.024 121.223 0.011 0.000 1.994 355 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 355 L C 2.540 179.398 176.870 -0.020 0.000 1.071 355 L CA 1.822 56.656 54.840 -0.010 0.000 0.745 355 L CB -0.733 41.325 42.059 -0.002 0.000 0.892 355 L HN 0.292 nan 8.230 nan 0.000 0.431 356 R N -0.925 119.579 120.500 0.006 0.000 2.082 356 R HA -0.224 4.116 4.340 -0.001 0.000 0.234 356 R C 2.190 178.476 176.300 -0.023 0.000 1.136 356 R CA 1.776 57.874 56.100 -0.004 0.000 0.935 356 R CB -1.739 28.576 30.300 0.026 0.000 0.842 356 R HN 0.400 nan 8.270 nan 0.000 0.430 357 F N 2.043 121.947 119.950 -0.078 0.000 2.039 357 F HA -0.290 4.237 4.527 -0.000 0.000 0.296 357 F C 2.219 177.960 175.800 -0.099 0.000 1.119 357 F CA 1.717 59.666 58.000 -0.085 0.000 1.211 357 F CB -0.754 38.189 39.000 -0.095 0.000 0.956 357 F HN -0.066 nan 8.300 nan 0.000 0.496 358 L N -0.350 120.551 121.223 -0.536 0.000 2.043 358 L HA -0.317 4.023 4.340 -0.001 0.000 0.212 358 L C 2.674 179.318 176.870 -0.376 0.000 1.075 358 L CA 2.026 56.529 54.840 -0.561 0.000 0.752 358 L CB -0.705 41.118 42.059 -0.393 0.000 0.891 358 L HN 0.356 nan 8.230 nan 0.000 0.432 359 M N -1.075 118.385 119.600 -0.232 0.000 2.159 359 M HA -0.248 4.231 4.480 -0.001 0.000 0.263 359 M C 2.271 178.478 176.300 -0.156 0.000 1.063 359 M CA 1.669 56.881 55.300 -0.147 0.000 1.110 359 M CB -0.419 32.129 32.600 -0.087 0.000 1.374 359 M HN 0.290 nan 8.290 nan 0.000 0.411 360 Q N 0.227 119.911 119.800 -0.194 0.000 2.181 360 Q HA -0.148 4.192 4.340 -0.001 0.000 0.205 360 Q C 0.321 176.215 176.000 -0.176 0.000 0.980 360 Q CA 0.678 56.386 55.803 -0.158 0.000 0.862 360 Q CB -0.140 28.505 28.738 -0.155 0.000 0.905 360 Q HN 0.418 nan 8.270 nan 0.000 0.429 361 Q N 1.270 120.905 119.800 -0.275 0.000 2.426 361 Q HA -0.034 4.306 4.340 -0.001 0.000 0.253 361 Q C -1.763 174.156 176.000 -0.134 0.000 1.313 361 Q CA -0.631 55.028 55.803 -0.241 0.000 0.902 361 Q CB -0.182 28.355 28.738 -0.334 0.000 1.563 361 Q HN 0.223 nan 8.270 nan 0.000 0.517 362 P HA -0.227 nan 4.420 nan 0.000 0.218 362 P C 0.796 178.072 177.300 -0.039 0.000 1.146 362 P CA 1.340 64.409 63.100 -0.051 0.000 0.820 362 P CB 0.334 32.011 31.700 -0.038 0.000 0.778 363 N N -1.752 116.913 118.700 -0.058 0.000 2.409 363 N HA 0.077 4.817 4.740 -0.001 0.000 0.174 363 N C 0.633 176.106 175.510 -0.060 0.000 1.037 363 N CA -0.033 52.985 53.050 -0.053 0.000 0.898 363 N CB 0.035 38.485 38.487 -0.062 0.000 1.010 363 N HN 0.115 nan 8.380 nan 0.000 0.445 364 M N 1.443 121.001 119.600 -0.070 0.000 2.243 364 M HA 0.116 4.596 4.480 -0.001 0.000 0.341 364 M C -0.378 175.939 176.300 0.028 0.000 1.130 364 M CA -0.015 55.252 55.300 -0.055 0.000 1.162 364 M CB 1.708 34.262 32.600 -0.076 0.000 1.497 364 M HN -0.261 nan 8.290 nan 0.000 0.456 365 V N 3.661 123.629 119.914 0.090 0.000 2.313 365 V HA 0.287 4.406 4.120 -0.001 0.000 0.278 365 V C -0.236 175.972 176.094 0.191 0.000 1.017 365 V CA -0.689 61.734 62.300 0.205 0.000 0.823 365 V CB 1.244 33.325 31.823 0.431 0.000 1.010 365 V HN 0.600 nan 8.190 nan 0.000 0.443 366 V N 4.499 124.476 119.914 0.104 0.000 2.394 366 V HA 0.779 4.899 4.120 -0.001 0.000 0.282 366 V C 0.469 176.588 176.094 0.043 0.000 1.031 366 V CA -0.293 62.081 62.300 0.123 0.000 0.881 366 V CB 1.560 33.446 31.823 0.105 0.000 0.982 366 V HN 0.930 nan 8.190 nan 0.000 0.451 367 A N 7.967 130.796 122.820 0.015 0.000 2.343 367 A HA 0.909 5.228 4.320 -0.001 0.000 0.316 367 A C -2.798 174.694 177.584 -0.154 0.000 1.104 367 A CA -1.894 50.116 52.037 -0.046 0.000 0.768 367 A CB 1.568 20.590 19.000 0.036 0.000 1.213 367 A HN 0.592 nan 8.150 nan 0.000 0.456 368 P HA 0.123 nan 4.420 nan 0.000 0.276 368 P C 0.964 178.131 177.300 -0.222 0.000 1.230 368 P CA 0.009 63.017 63.100 -0.154 0.000 0.776 368 P CB 1.399 33.032 31.700 -0.111 0.000 0.888 369 S N 3.904 119.493 115.700 -0.184 0.000 2.400 369 S HA -0.245 4.224 4.470 -0.001 0.000 0.232 369 S C 1.546 176.049 174.600 -0.162 0.000 1.025 369 S CA 1.442 59.531 58.200 -0.185 0.000 0.993 369 S CB -0.946 62.173 63.200 -0.136 0.000 0.808 369 S HN 0.580 nan 8.310 nan 0.000 0.478 370 K N 1.542 121.868 120.400 -0.124 0.000 2.283 370 K HA 0.244 4.563 4.320 -0.001 0.000 0.202 370 K C 2.037 178.577 176.600 -0.100 0.000 1.048 370 K CA 1.084 57.316 56.287 -0.092 0.000 0.948 370 K CB -0.448 32.018 32.500 -0.057 0.000 0.742 370 K HN 0.406 nan 8.250 nan 0.000 0.458 371 A N 1.168 123.899 122.820 -0.149 0.000 1.887 371 A HA 0.088 4.408 4.320 -0.001 0.000 0.212 371 A C 2.305 179.732 177.584 -0.262 0.000 1.198 371 A CA 0.711 52.666 52.037 -0.136 0.000 0.628 371 A CB -0.423 18.519 19.000 -0.096 0.000 0.847 371 A HN 0.094 nan 8.150 nan 0.000 0.449 372 V N 2.350 121.963 119.914 -0.501 0.000 2.358 372 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 372 V C 1.916 177.863 176.094 -0.245 0.000 1.047 372 V CA 2.021 63.984 62.300 -0.561 0.000 1.035 372 V CB -1.133 30.317 31.823 -0.622 0.000 0.658 372 V HN 0.885 nan 8.190 nan 0.000 0.452 373 N N 1.175 119.766 118.700 -0.182 0.000 2.370 373 N HA 0.141 4.881 4.740 -0.001 0.000 0.198 373 N C 1.203 176.665 175.510 -0.081 0.000 1.156 373 N CA 0.766 53.747 53.050 -0.115 0.000 0.839 373 N CB -0.176 38.250 38.487 -0.102 0.000 0.989 373 N HN 0.346 nan 8.380 nan 0.000 0.468 374 A N 0.112 122.890 122.820 -0.071 0.000 2.234 374 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 374 A C 2.144 179.701 177.584 -0.045 0.000 1.167 374 A CA 1.137 53.144 52.037 -0.049 0.000 0.698 374 A CB -1.259 17.726 19.000 -0.025 0.000 0.779 374 A HN 0.445 nan 8.150 nan 0.000 0.475 375 G N -0.252 108.533 108.800 -0.026 0.000 2.432 375 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.219 375 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.219 375 G C 1.449 176.312 174.900 -0.061 0.000 1.135 375 G CA 1.106 46.197 45.100 -0.014 0.000 0.767 375 G HN 0.646 nan 8.290 nan 0.000 0.550 376 G N 0.291 109.049 108.800 -0.070 0.000 2.408 376 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 376 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 376 G C 1.734 176.565 174.900 -0.114 0.000 1.150 376 G CA 1.134 46.184 45.100 -0.083 0.000 0.776 376 G HN 0.320 nan 8.290 nan 0.000 0.542 377 V N 0.871 120.714 119.914 -0.119 0.000 2.323 377 V HA -0.063 4.056 4.120 -0.001 0.000 0.244 377 V C 2.898 178.859 176.094 -0.222 0.000 1.041 377 V CA 1.182 63.397 62.300 -0.141 0.000 1.025 377 V CB -0.428 31.328 31.823 -0.112 0.000 0.656 377 V HN 0.326 nan 8.190 nan 0.000 0.451 378 L N -0.202 120.858 121.223 -0.272 0.000 2.013 378 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 378 L C 2.622 178.958 176.870 -0.890 0.000 1.073 378 L CA 1.700 56.213 54.840 -0.545 0.000 0.753 378 L CB -0.740 41.045 42.059 -0.456 0.000 0.890 378 L HN 0.291 nan 8.230 nan 0.000 0.432 379 V N -0.147 119.472 119.914 -0.492 0.000 2.469 379 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 379 V C 2.656 178.625 176.094 -0.207 0.000 1.064 379 V CA 2.243 64.387 62.300 -0.260 0.000 1.066 379 V CB -0.112 31.696 31.823 -0.026 0.000 0.667 379 V HN 0.704 nan 8.190 nan 0.000 0.461 380 S N -0.381 115.191 115.700 -0.214 0.000 2.428 380 S HA 0.027 4.496 4.470 -0.001 0.000 0.230 380 S C 2.033 176.536 174.600 -0.162 0.000 1.014 380 S CA 1.020 59.123 58.200 -0.161 0.000 0.957 380 S CB -0.532 62.587 63.200 -0.134 0.000 0.784 380 S HN 0.638 nan 8.310 nan 0.000 0.499 381 G N 0.814 109.480 108.800 -0.224 0.000 2.403 381 G HA2 0.012 3.971 3.960 -0.001 0.000 0.216 381 G HA3 0.012 3.971 3.960 -0.001 0.000 0.216 381 G C 1.033 175.913 174.900 -0.034 0.000 1.154 381 G CA 0.529 45.539 45.100 -0.151 0.000 0.784 381 G HN 0.503 nan 8.290 nan 0.000 0.538 382 F N 1.177 121.078 119.950 -0.082 0.000 2.216 382 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 382 F C 2.436 177.986 175.800 -0.417 0.000 1.085 382 F CA 0.664 58.538 58.000 -0.210 0.000 1.326 382 F CB -0.766 38.182 39.000 -0.086 0.000 1.027 382 F HN 0.312 nan 8.300 nan 0.000 0.497 383 E N 0.151 120.287 120.200 -0.107 0.000 2.110 383 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 383 E C 2.178 178.660 176.600 -0.196 0.000 0.988 383 E CA 1.246 57.532 56.400 -0.189 0.000 0.804 383 E CB -0.113 29.494 29.700 -0.155 0.000 0.745 383 E HN 0.353 nan 8.360 nan 0.000 0.458 384 M N 0.168 119.686 119.600 -0.136 0.000 2.086 384 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 384 M C 2.483 178.728 176.300 -0.091 0.000 1.067 384 M CA 1.501 56.742 55.300 -0.098 0.000 1.116 384 M CB 0.006 32.570 32.600 -0.060 0.000 1.348 384 M HN 0.037 nan 8.290 nan 0.000 0.407 385 S N 0.251 115.895 115.700 -0.093 0.000 2.368 385 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 385 S C 1.830 176.327 174.600 -0.172 0.000 1.030 385 S CA 1.289 59.456 58.200 -0.055 0.000 0.999 385 S CB -0.438 62.813 63.200 0.084 0.000 0.844 385 S HN 0.510 nan 8.310 nan 0.000 0.459 386 Q N 1.183 120.705 119.800 -0.464 0.000 2.124 386 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 386 Q C 1.854 177.740 176.000 -0.190 0.000 0.977 386 Q CA 1.352 56.865 55.803 -0.483 0.000 0.850 386 Q CB -0.360 27.951 28.738 -0.711 0.000 0.901 386 Q HN 0.642 nan 8.270 nan 0.000 0.429 387 N N -0.141 118.469 118.700 -0.150 0.000 2.188 387 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 387 N C 1.721 177.230 175.510 -0.002 0.000 1.018 387 N CA 1.033 54.047 53.050 -0.061 0.000 0.858 387 N CB 0.032 38.468 38.487 -0.084 0.000 0.989 387 N HN 0.021 nan 8.380 nan 0.000 0.426 388 S N 0.888 116.583 115.700 -0.007 0.000 2.402 388 S HA -0.088 4.382 4.470 -0.001 0.000 0.229 388 S C 1.476 176.107 174.600 0.052 0.000 1.021 388 S CA 0.993 59.213 58.200 0.033 0.000 0.974 388 S CB -0.115 63.108 63.200 0.039 0.000 0.800 388 S HN 0.383 nan 8.310 nan 0.000 0.484 389 E N 0.532 120.764 120.200 0.053 0.000 2.435 389 E HA 0.120 4.470 4.350 -0.001 0.000 0.195 389 E C -0.020 176.624 176.600 0.074 0.000 1.029 389 E CA -0.047 56.404 56.400 0.085 0.000 0.865 389 E CB 0.076 29.867 29.700 0.153 0.000 0.833 389 E HN 0.302 nan 8.360 nan 0.000 0.510 390 R N -0.484 120.051 120.500 0.058 0.000 3.532 390 R HA -0.184 4.155 4.340 -0.001 0.000 0.284 390 R C -0.880 175.453 176.300 0.055 0.000 1.140 390 R CA 0.588 56.725 56.100 0.062 0.000 0.768 390 R CB -2.575 27.760 30.300 0.058 0.000 1.252 390 R HN 0.113 nan 8.270 nan 0.000 0.454 391 L N -5.381 115.872 121.223 0.050 0.000 2.765 391 L HA 0.765 5.105 4.340 -0.001 0.000 0.263 391 L C -0.417 176.475 176.870 0.035 0.000 1.068 391 L CA -1.032 53.846 54.840 0.064 0.000 0.903 391 L CB 1.644 43.768 42.059 0.109 0.000 1.512 391 L HN -0.090 nan 8.230 nan 0.000 0.404 392 S N -0.093 115.648 115.700 0.069 0.000 2.472 392 S HA 0.723 5.193 4.470 -0.001 0.000 0.303 392 S C -1.275 173.459 174.600 0.224 0.000 1.099 392 S CA -0.396 57.834 58.200 0.049 0.000 1.077 392 S CB 0.739 63.962 63.200 0.038 0.000 1.031 392 S HN 0.452 nan 8.310 nan 0.000 0.487 393 W N 2.319 123.615 121.300 -0.007 0.000 2.283 393 W HA 0.402 5.062 4.660 -0.000 0.000 0.341 393 W C 1.064 177.576 176.519 -0.011 0.000 1.206 393 W CA -1.383 55.950 57.345 -0.021 0.000 1.294 393 W CB -0.091 29.341 29.460 -0.047 0.000 1.154 393 W HN 0.653 nan 8.180 nan 0.000 0.613 394 T N -1.269 113.411 114.554 0.210 0.000 2.882 394 T HA 0.463 4.813 4.350 -0.001 0.000 0.287 394 T C 1.130 175.909 174.700 0.131 0.000 1.014 394 T CA -0.029 62.146 62.100 0.124 0.000 1.049 394 T CB 1.264 70.171 68.868 0.064 0.000 1.001 394 T HN 0.480 nan 8.240 nan 0.000 0.525 395 A N 1.188 124.073 122.820 0.109 0.000 1.948 395 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 395 A C 2.104 179.758 177.584 0.117 0.000 1.177 395 A CA 1.822 53.931 52.037 0.120 0.000 0.636 395 A CB -0.981 18.085 19.000 0.110 0.000 0.815 395 A HN 0.918 nan 8.150 nan 0.000 0.449 396 E N 0.571 120.818 120.200 0.080 0.000 2.077 396 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 396 E C 1.849 178.459 176.600 0.017 0.000 0.989 396 E CA 1.591 58.022 56.400 0.052 0.000 0.800 396 E CB -0.373 29.340 29.700 0.021 0.000 0.746 396 E HN 0.816 nan 8.360 nan 0.000 0.452 397 E N 0.539 120.732 120.200 -0.012 0.000 2.047 397 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 397 E C 2.181 178.735 176.600 -0.077 0.000 0.987 397 E CA 1.222 57.550 56.400 -0.121 0.000 0.799 397 E CB -0.194 29.355 29.700 -0.251 0.000 0.752 397 E HN 0.047 nan 8.360 nan 0.000 0.449 398 V N 2.114 122.090 119.914 0.103 0.000 2.231 398 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 398 V C 2.235 178.414 176.094 0.142 0.000 1.054 398 V CA 2.346 64.745 62.300 0.165 0.000 1.015 398 V CB -0.668 31.316 31.823 0.269 0.000 0.638 398 V HN 0.282 nan 8.190 nan 0.000 0.444 399 D N 0.578 121.093 120.400 0.190 0.000 2.133 399 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 399 D C 2.216 178.631 176.300 0.191 0.000 1.001 399 D CA 2.059 56.218 54.000 0.266 0.000 0.844 399 D CB -0.179 40.790 40.800 0.281 0.000 0.944 399 D HN 0.555 nan 8.370 nan 0.000 0.447 400 S N -0.649 115.085 115.700 0.056 0.000 2.383 400 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 400 S C 1.952 176.538 174.600 -0.024 0.000 1.030 400 S CA 1.102 59.285 58.200 -0.028 0.000 1.002 400 S CB -0.381 62.755 63.200 -0.106 0.000 0.829 400 S HN 0.147 nan 8.310 nan 0.000 0.467 401 K N 1.015 121.373 120.400 -0.071 0.000 2.057 401 K HA 0.125 4.445 4.320 -0.001 0.000 0.206 401 K C 2.025 178.758 176.600 0.222 0.000 1.050 401 K CA 0.821 57.058 56.287 -0.084 0.000 0.935 401 K CB -0.701 31.479 32.500 -0.534 0.000 0.715 401 K HN 0.276 nan 8.250 nan 0.000 0.439 402 L N 0.582 122.025 121.223 0.366 0.000 2.013 402 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 402 L C 2.044 179.129 176.870 0.359 0.000 1.073 402 L CA 2.090 57.241 54.840 0.519 0.000 0.753 402 L CB -0.882 41.502 42.059 0.540 0.000 0.890 402 L HN 0.404 nan 8.230 nan 0.000 0.432 403 H N -1.216 117.874 119.070 0.034 0.000 2.321 403 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 403 H C 2.194 177.427 175.328 -0.159 0.000 1.087 403 H CA 1.877 57.700 56.048 -0.376 0.000 1.319 403 H CB 0.169 29.514 29.762 -0.694 0.000 1.379 403 H HN 0.605 nan 8.280 nan 0.000 0.501 404 Q N -0.219 119.661 119.800 0.134 0.000 2.119 404 Q HA -0.095 4.245 4.340 -0.001 0.000 0.201 404 Q C 2.470 178.551 176.000 0.134 0.000 0.972 404 Q CA 1.559 57.414 55.803 0.087 0.000 0.847 404 Q CB -0.055 28.690 28.738 0.011 0.000 0.903 404 Q HN 0.293 nan 8.270 nan 0.000 0.433 405 V N 1.041 121.066 119.914 0.185 0.000 2.295 405 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 405 V C 2.335 178.537 176.094 0.181 0.000 1.049 405 V CA 1.572 63.988 62.300 0.193 0.000 1.024 405 V CB -0.549 31.430 31.823 0.260 0.000 0.648 405 V HN 0.403 nan 8.190 nan 0.000 0.447 406 M N 0.076 119.803 119.600 0.210 0.000 2.106 406 M HA -0.182 4.298 4.480 -0.001 0.000 0.259 406 M C 2.253 178.663 176.300 0.184 0.000 1.068 406 M CA 2.131 57.567 55.300 0.227 0.000 1.100 406 M CB -1.812 30.957 32.600 0.281 0.000 1.351 406 M HN 0.442 nan 8.290 nan 0.000 0.404 407 T N 0.655 115.294 114.554 0.142 0.000 2.746 407 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 407 T C 1.408 176.179 174.700 0.120 0.000 1.039 407 T CA 1.467 63.626 62.100 0.099 0.000 1.142 407 T CB -0.292 68.633 68.868 0.095 0.000 0.866 407 T HN 0.382 nan 8.240 nan 0.000 0.444 408 D N 0.958 121.428 120.400 0.116 0.000 2.144 408 D HA -0.009 4.631 4.640 -0.001 0.000 0.199 408 D C 2.124 178.485 176.300 0.102 0.000 0.984 408 D CA 0.776 54.836 54.000 0.101 0.000 0.834 408 D CB -0.207 40.649 40.800 0.093 0.000 0.955 408 D HN 0.365 nan 8.370 nan 0.000 0.465 409 I N 1.100 121.748 120.570 0.130 0.000 2.142 409 I HA -0.285 3.885 4.170 -0.001 0.000 0.240 409 I C 2.648 178.838 176.117 0.122 0.000 1.078 409 I CA 1.140 62.526 61.300 0.143 0.000 1.343 409 I CB -0.371 37.747 38.000 0.197 0.000 1.046 409 I HN 0.139 nan 8.210 nan 0.000 0.405 410 H N 1.350 120.415 119.070 -0.008 0.000 2.293 410 H HA -0.200 4.356 4.556 -0.001 0.000 0.300 410 H C 1.629 176.905 175.328 -0.087 0.000 1.082 410 H CA 2.180 58.098 56.048 -0.217 0.000 1.308 410 H CB -0.214 29.149 29.762 -0.664 0.000 1.375 410 H HN 0.282 nan 8.280 nan 0.000 0.495 411 D N 0.063 120.504 120.400 0.068 0.000 2.123 411 D HA -0.107 4.532 4.640 -0.001 0.000 0.196 411 D C 2.358 178.635 176.300 -0.039 0.000 0.992 411 D CA 1.384 55.410 54.000 0.044 0.000 0.833 411 D CB -0.909 39.969 40.800 0.131 0.000 0.954 411 D HN 0.600 nan 8.370 nan 0.000 0.455 412 G N 0.074 108.871 108.800 -0.006 0.000 2.408 412 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 412 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 412 G C 1.874 176.767 174.900 -0.011 0.000 1.150 412 G CA 0.933 46.041 45.100 0.013 0.000 0.776 412 G HN 0.225 nan 8.290 nan 0.000 0.542 413 S N 1.076 116.741 115.700 -0.059 0.000 2.356 413 S HA -0.052 4.417 4.470 -0.001 0.000 0.223 413 S C 2.814 177.348 174.600 -0.110 0.000 1.032 413 S CA 1.274 59.431 58.200 -0.072 0.000 1.005 413 S CB -0.427 62.719 63.200 -0.090 0.000 0.867 413 S HN 0.584 nan 8.310 nan 0.000 0.449 414 A N 1.474 124.166 122.820 -0.213 0.000 1.877 414 A HA 0.076 4.396 4.320 -0.001 0.000 0.216 414 A C 2.316 179.903 177.584 0.004 0.000 1.186 414 A CA 1.781 53.740 52.037 -0.130 0.000 0.620 414 A CB -1.034 17.873 19.000 -0.156 0.000 0.822 414 A HN 0.534 nan 8.150 nan 0.000 0.443 415 A N -0.582 122.247 122.820 0.016 0.000 2.066 415 A HA 0.322 4.641 4.320 -0.001 0.000 0.218 415 A C 2.367 179.983 177.584 0.054 0.000 1.157 415 A CA 1.593 53.656 52.037 0.044 0.000 0.670 415 A CB -0.732 18.294 19.000 0.043 0.000 0.804 415 A HN 0.911 nan 8.150 nan 0.000 0.453 416 A N 0.264 123.126 122.820 0.071 0.000 1.841 416 A HA 0.170 4.490 4.320 -0.001 0.000 0.214 416 A C 2.521 180.216 177.584 0.185 0.000 1.195 416 A CA 1.987 54.111 52.037 0.146 0.000 0.611 416 A CB -1.163 17.924 19.000 0.145 0.000 0.835 416 A HN 1.036 nan 8.150 nan 0.000 0.443 417 A N -0.734 122.155 122.820 0.115 0.000 1.940 417 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 417 A C 1.938 179.583 177.584 0.101 0.000 1.176 417 A CA 2.201 54.304 52.037 0.110 0.000 0.631 417 A CB -0.511 18.511 19.000 0.036 0.000 0.814 417 A HN 0.467 nan 8.150 nan 0.000 0.446 418 E N -0.086 120.159 120.200 0.075 0.000 2.085 418 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 418 E C 2.131 178.727 176.600 -0.005 0.000 0.994 418 E CA 1.590 58.023 56.400 0.055 0.000 0.801 418 E CB -0.280 29.457 29.700 0.063 0.000 0.743 418 E HN 0.651 nan 8.360 nan 0.000 0.453 419 R N -1.188 119.278 120.500 -0.057 0.000 2.148 419 R HA -0.108 4.232 4.340 -0.001 0.000 0.223 419 R C 1.565 177.578 176.300 -0.479 0.000 1.088 419 R CA 1.032 56.974 56.100 -0.264 0.000 0.985 419 R CB -0.255 29.841 30.300 -0.340 0.000 0.880 419 R HN 0.235 nan 8.270 nan 0.000 0.451 420 Y N -0.328 119.995 120.300 0.038 0.000 2.546 420 Y HA 0.245 4.795 4.550 -0.000 0.000 0.287 420 Y C 1.390 177.301 175.900 0.018 0.000 1.158 420 Y CA 0.712 58.829 58.100 0.028 0.000 1.307 420 Y CB 0.443 38.922 38.460 0.031 0.000 1.036 420 Y HN 0.347 nan 8.280 nan 0.000 0.532 421 G N 0.683 109.518 108.800 0.057 0.000 2.212 421 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.255 421 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.255 421 G C 0.342 175.278 174.900 0.060 0.000 1.062 421 G CA 0.470 45.596 45.100 0.044 0.000 0.815 421 G HN 0.450 nan 8.290 nan 0.000 0.497 422 L N -0.613 120.655 121.223 0.075 0.000 2.766 422 L HA 0.467 4.807 4.340 -0.001 0.000 0.242 422 L C 1.815 178.724 176.870 0.065 0.000 1.136 422 L CA 0.081 54.959 54.840 0.063 0.000 0.933 422 L CB -0.266 41.831 42.059 0.065 0.000 1.241 422 L HN 1.093 nan 8.230 nan 0.000 0.522 423 G N 0.529 109.378 108.800 0.081 0.000 2.601 423 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.252 423 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.252 423 G C -0.390 174.606 174.900 0.160 0.000 1.294 423 G CA 0.110 45.281 45.100 0.118 0.000 0.912 423 G HN 0.189 nan 8.290 nan 0.000 0.574 424 Y N 2.966 123.288 120.300 0.036 0.000 2.758 424 Y HA 0.384 4.933 4.550 -0.000 0.000 0.351 424 Y C 0.931 176.831 175.900 -0.000 0.000 1.214 424 Y CA -0.229 57.875 58.100 0.006 0.000 1.983 424 Y CB -0.643 37.850 38.460 0.056 0.000 2.062 424 Y HN 0.521 nan 8.280 nan 0.000 0.416 425 N N 3.295 121.950 118.700 -0.075 0.000 2.558 425 N HA 0.145 4.885 4.740 -0.001 0.000 0.242 425 N C 0.254 175.653 175.510 -0.185 0.000 0.979 425 N CA -0.162 52.817 53.050 -0.119 0.000 0.931 425 N CB 0.525 38.988 38.487 -0.040 0.000 1.122 425 N HN 0.598 nan 8.380 nan 0.000 0.508 426 L N 2.253 123.306 121.223 -0.284 0.000 2.395 426 L HA 0.025 4.365 4.340 -0.001 0.000 0.218 426 L C 1.720 178.523 176.870 -0.112 0.000 1.130 426 L CA 0.340 55.040 54.840 -0.233 0.000 0.826 426 L CB 0.109 42.028 42.059 -0.233 0.000 0.941 426 L HN 0.334 nan 8.230 nan 0.000 0.451 427 V N 0.043 119.898 119.914 -0.097 0.000 2.407 427 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 427 V C 2.640 178.691 176.094 -0.071 0.000 1.041 427 V CA 1.723 63.980 62.300 -0.073 0.000 1.040 427 V CB -0.332 31.455 31.823 -0.060 0.000 0.671 427 V HN 0.440 nan 8.190 nan 0.000 0.455 428 A N 0.296 123.075 122.820 -0.067 0.000 1.970 428 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 428 A C 2.356 179.914 177.584 -0.044 0.000 1.170 428 A CA 1.473 53.473 52.037 -0.062 0.000 0.645 428 A CB -1.018 17.954 19.000 -0.047 0.000 0.816 428 A HN 0.499 nan 8.150 nan 0.000 0.447 429 G N 0.080 108.856 108.800 -0.040 0.000 2.476 429 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.218 429 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.218 429 G C 1.768 176.664 174.900 -0.006 0.000 1.164 429 G CA 1.607 46.694 45.100 -0.021 0.000 0.768 429 G HN 0.789 nan 8.290 nan 0.000 0.560 430 A N 0.946 123.753 122.820 -0.022 0.000 1.940 430 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 430 A C 2.327 179.907 177.584 -0.006 0.000 1.176 430 A CA 2.006 54.039 52.037 -0.006 0.000 0.631 430 A CB -0.423 18.562 19.000 -0.024 0.000 0.814 430 A HN 0.375 nan 8.150 nan 0.000 0.446 431 N N 0.156 118.828 118.700 -0.045 0.000 2.062 431 N HA -0.065 4.674 4.740 -0.001 0.000 0.191 431 N C 1.745 177.242 175.510 -0.020 0.000 1.042 431 N CA 1.562 54.560 53.050 -0.086 0.000 0.845 431 N CB -0.518 37.873 38.487 -0.159 0.000 1.024 431 N HN 0.521 nan 8.380 nan 0.000 0.424 432 I N 0.527 121.088 120.570 -0.014 0.000 2.151 432 I HA -0.256 3.914 4.170 -0.001 0.000 0.243 432 I C 2.374 178.586 176.117 0.158 0.000 1.080 432 I CA 0.984 62.314 61.300 0.049 0.000 1.339 432 I CB -0.357 37.666 38.000 0.037 0.000 1.039 432 I HN -0.037 nan 8.210 nan 0.000 0.409 433 V N 1.069 121.056 119.914 0.122 0.000 2.295 433 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 433 V C 2.408 178.581 176.094 0.131 0.000 1.049 433 V CA 2.466 64.840 62.300 0.123 0.000 1.024 433 V CB -0.912 30.962 31.823 0.086 0.000 0.648 433 V HN 0.556 nan 8.190 nan 0.000 0.447 434 G N -1.305 107.582 108.800 0.145 0.000 2.440 434 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.218 434 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.218 434 G C 1.566 176.622 174.900 0.261 0.000 1.154 434 G CA 1.140 46.349 45.100 0.182 0.000 0.767 434 G HN 0.575 nan 8.290 nan 0.000 0.552 435 F N 0.958 121.026 119.950 0.197 0.000 2.102 435 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 435 F C 2.876 178.717 175.800 0.068 0.000 1.105 435 F CA 1.862 59.985 58.000 0.205 0.000 1.239 435 F CB -0.121 38.929 39.000 0.083 0.000 0.991 435 F HN 0.053 nan 8.300 nan 0.000 0.474 436 Q N 0.946 120.834 119.800 0.147 0.000 2.112 436 Q HA -0.267 4.073 4.340 -0.001 0.000 0.206 436 Q C 2.335 178.272 176.000 -0.105 0.000 0.987 436 Q CA 1.834 57.655 55.803 0.031 0.000 0.858 436 Q CB -0.527 28.322 28.738 0.184 0.000 0.905 436 Q HN 0.492 nan 8.270 nan 0.000 0.420 437 K N 0.129 120.489 120.400 -0.066 0.000 2.097 437 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 437 K C 2.160 178.667 176.600 -0.155 0.000 1.050 437 K CA 0.628 56.868 56.287 -0.078 0.000 0.938 437 K CB -0.038 32.438 32.500 -0.040 0.000 0.718 437 K HN 0.155 nan 8.250 nan 0.000 0.442 438 I N 0.801 121.229 120.570 -0.238 0.000 2.252 438 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 438 I C 2.457 178.361 176.117 -0.354 0.000 1.102 438 I CA 1.097 62.218 61.300 -0.298 0.000 1.385 438 I CB -0.332 37.444 38.000 -0.374 0.000 1.064 438 I HN 0.186 nan 8.210 nan 0.000 0.414 439 A N 0.663 123.145 122.820 -0.563 0.000 1.877 439 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 439 A C 1.949 179.359 177.584 -0.290 0.000 1.186 439 A CA 2.123 53.789 52.037 -0.617 0.000 0.620 439 A CB -0.626 17.791 19.000 -0.972 0.000 0.822 439 A HN 0.342 nan 8.150 nan 0.000 0.443 440 D N 0.115 120.404 120.400 -0.185 0.000 2.117 440 D HA -0.068 4.572 4.640 -0.001 0.000 0.197 440 D C 2.246 178.514 176.300 -0.054 0.000 0.987 440 D CA 1.590 55.551 54.000 -0.065 0.000 0.829 440 D CB -0.506 40.276 40.800 -0.029 0.000 0.961 440 D HN 0.429 nan 8.370 nan 0.000 0.460 441 A N 0.776 123.546 122.820 -0.083 0.000 1.858 441 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 441 A C 2.294 179.852 177.584 -0.045 0.000 1.190 441 A CA 1.483 53.485 52.037 -0.059 0.000 0.617 441 A CB -0.638 18.317 19.000 -0.074 0.000 0.827 441 A HN 0.141 nan 8.150 nan 0.000 0.443 442 M N -1.106 118.449 119.600 -0.076 0.000 2.213 442 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 442 M C 2.191 178.488 176.300 -0.005 0.000 1.062 442 M CA 1.159 56.438 55.300 -0.035 0.000 1.105 442 M CB -0.379 32.184 32.600 -0.063 0.000 1.385 442 M HN 0.341 nan 8.290 nan 0.000 0.417 443 M N -0.291 119.298 119.600 -0.017 0.000 2.132 443 M HA -0.068 4.411 4.480 -0.001 0.000 0.263 443 M C 2.421 178.748 176.300 0.044 0.000 1.065 443 M CA 1.579 56.900 55.300 0.036 0.000 1.122 443 M CB -1.248 31.400 32.600 0.080 0.000 1.365 443 M HN 0.316 nan 8.290 nan 0.000 0.411 444 A N -0.586 122.251 122.820 0.028 0.000 2.066 444 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 444 A C 1.977 179.579 177.584 0.030 0.000 1.157 444 A CA 0.964 53.019 52.037 0.030 0.000 0.670 444 A CB -0.486 18.527 19.000 0.022 0.000 0.804 444 A HN 0.589 nan 8.150 nan 0.000 0.453 445 Q N -0.929 118.890 119.800 0.031 0.000 2.451 445 Q HA 0.320 4.659 4.340 -0.001 0.000 0.206 445 Q C 1.019 177.045 176.000 0.044 0.000 0.947 445 Q CA 0.217 56.043 55.803 0.039 0.000 0.937 445 Q CB 0.007 28.775 28.738 0.050 0.000 1.025 445 Q HN 0.785 nan 8.270 nan 0.000 0.511 446 G N 1.297 110.124 108.800 0.046 0.000 2.750 446 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.228 446 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.228 446 G C -0.450 174.483 174.900 0.056 0.000 1.367 446 G CA -0.641 44.486 45.100 0.045 0.000 0.871 446 G HN 0.188 nan 8.290 nan 0.000 0.560 447 I N 1.618 122.216 120.570 0.046 0.000 2.269 447 I HA 0.547 4.717 4.170 -0.001 0.000 0.293 447 I C 1.173 177.296 176.117 0.010 0.000 1.106 447 I CA 0.635 61.964 61.300 0.049 0.000 1.248 447 I CB -0.435 37.591 38.000 0.043 0.000 1.444 447 I HN 1.093 nan 8.210 nan 0.000 0.497 448 A N 5.219 128.041 122.820 0.004 0.000 1.786 448 A HA 0.325 4.645 4.320 -0.001 0.000 0.208 448 A C 0.258 177.742 177.584 -0.166 0.000 1.787 448 A CA -0.119 51.845 52.037 -0.122 0.000 1.125 448 A CB 0.187 19.114 19.000 -0.123 0.000 1.082 448 A HN 0.520 nan 8.150 nan 0.000 0.534 449 W N 0.000 121.316 121.300 0.027 0.000 2.388 449 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 449 W CA 0.000 57.366 57.345 0.035 0.000 1.226 449 W CB 0.000 29.483 29.460 0.038 0.000 1.126 449 W HN 0.000 nan 8.180 nan 0.000 0.535