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 2epo_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFLGLSSKQ EKALVRLDKY LNLGEIAVSL VTDSATSIKV EGRQGYYQVS DATA SEQUENCE YKQPHQLYRA LALLSAALRS GQDEVQIEEE AAYEDLAYMA DCSRNAVLNL DATA SEQUENCE SSAKKMIEVL ALMGYSTFEL YMEDTYEIEN QPYFGYFRGR YTVAELQEIE DATA SEQUENCE DYAADFDMSF VPCIQTLAHL SAFVKWGIKE VQELRDVEDI LLIGEEKVYD DATA SEQUENCE LIEGMFQTMA HLHTRKINIG MDEAHLVGLG RYLIKHGFQN RSLLMCQHLE DATA SEQUENCE RVLDIADKYG FNCQMWSDMF FKLMSADGQY DRDVEIPEET RVYLDRLKER DATA SEQUENCE VTLVYWDYYQ DSEEKYNRNF QNHHKISQDI AFAGGAWKWI GFTPHNHFSR DATA SEQUENCE LVAIEANKAC RKNQVKEVIV TGWGDNGGET SQFSVLPALQ IWAELAYRND DATA SEQUENCE LKKVSEHFLV STGLDFDDFM KIDLANLLPD LPDNLSGINP NRYVLYQDVL DATA SEQUENCE CPLLEQHIRP EKDKQHFASS AQQLGEISKR AGEYAYIFET QAQLNALLAL DATA SEQUENCE KISITSGIQK AYRNGDKEHL SALAEKDFPQ LYQMVEDFSD QFSRQWQQEN DATA SEQUENCE KIFGLDTIDI RFGGLLKRIK RAQERLEQFI SGQIDCVEEL EQEILPFNDF DATA SEQUENCE YKDQGLTATT ANQWHLIATA STIYTT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 3 T N -1.067 113.405 114.554 -0.137 0.000 2.918 3 T HA 0.854 5.202 4.350 -0.004 0.000 0.286 3 T C -0.693 173.867 174.700 -0.234 0.000 1.026 3 T CA -0.516 61.567 62.100 -0.028 0.000 1.031 3 T CB 1.087 69.957 68.868 0.004 0.000 1.046 3 T HN 0.600 nan 8.240 nan 0.000 0.479 4 F N 0.334 120.314 119.950 0.049 0.000 2.551 4 F HA 0.648 5.173 4.527 -0.004 0.000 0.316 4 F C -0.484 175.344 175.800 0.047 0.000 1.089 4 F CA -1.189 56.843 58.000 0.053 0.000 0.915 4 F CB 2.047 41.079 39.000 0.052 0.000 1.186 4 F HN 0.381 nan 8.300 nan 0.000 0.456 5 L N 1.621 122.968 121.223 0.207 0.000 2.346 5 L HA 0.685 5.023 4.340 -0.004 0.000 0.276 5 L C 0.605 177.562 176.870 0.145 0.000 1.006 5 L CA -0.468 54.457 54.840 0.142 0.000 0.817 5 L CB 1.895 44.005 42.059 0.084 0.000 1.272 5 L HN 0.910 nan 8.230 nan 0.000 0.421 6 G N 2.584 111.448 108.800 0.107 0.000 2.176 6 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.232 6 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.232 6 G C -0.054 174.895 174.900 0.081 0.000 0.986 6 G CA -0.519 44.628 45.100 0.079 0.000 0.643 6 G HN 0.378 nan 8.290 nan 0.000 0.522 7 L N 1.970 123.246 121.223 0.088 0.000 2.417 7 L HA 0.516 4.854 4.340 -0.004 0.000 0.268 7 L C 1.492 178.377 176.870 0.025 0.000 1.158 7 L CA 0.141 55.006 54.840 0.042 0.000 0.819 7 L CB 1.192 43.239 42.059 -0.020 0.000 1.112 7 L HN 0.462 nan 8.230 nan 0.000 0.458 8 S N -0.072 115.637 115.700 0.016 0.000 2.669 8 S HA 0.158 4.626 4.470 -0.004 0.000 0.270 8 S C 1.102 175.692 174.600 -0.017 0.000 1.225 8 S CA -0.216 57.987 58.200 0.005 0.000 0.991 8 S CB 1.568 64.773 63.200 0.010 0.000 0.987 8 S HN 0.703 nan 8.310 nan 0.000 0.552 9 S N 0.811 116.499 115.700 -0.021 0.000 2.399 9 S HA -0.180 4.288 4.470 -0.004 0.000 0.231 9 S C 1.711 176.277 174.600 -0.056 0.000 1.022 9 S CA 1.119 59.299 58.200 -0.034 0.000 0.983 9 S CB -0.682 62.501 63.200 -0.028 0.000 0.803 9 S HN 0.820 nan 8.310 nan 0.000 0.480 10 K N 1.268 121.635 120.400 -0.055 0.000 2.032 10 K HA -0.175 4.143 4.320 -0.004 0.000 0.209 10 K C 2.487 179.032 176.600 -0.092 0.000 1.048 10 K CA 1.723 57.960 56.287 -0.083 0.000 0.927 10 K CB -0.251 32.209 32.500 -0.067 0.000 0.712 10 K HN 0.516 nan 8.250 nan 0.000 0.441 11 Q N 0.211 119.986 119.800 -0.042 0.000 2.119 11 Q HA -0.155 4.183 4.340 -0.004 0.000 0.201 11 Q C 1.943 177.905 176.000 -0.064 0.000 0.972 11 Q CA 1.569 57.370 55.803 -0.003 0.000 0.847 11 Q CB 0.033 28.771 28.738 0.001 0.000 0.903 11 Q HN 0.408 nan 8.270 nan 0.000 0.433 12 E N 1.014 121.157 120.200 -0.096 0.000 2.070 12 E HA -0.256 4.091 4.350 -0.004 0.000 0.197 12 E C 1.915 178.448 176.600 -0.112 0.000 1.004 12 E CA 1.272 57.601 56.400 -0.119 0.000 0.805 12 E CB -0.067 29.585 29.700 -0.080 0.000 0.744 12 E HN 0.192 nan 8.360 nan 0.000 0.451 13 K N 0.646 120.973 120.400 -0.121 0.000 2.057 13 K HA -0.148 4.169 4.320 -0.004 0.000 0.207 13 K C 2.141 178.616 176.600 -0.209 0.000 1.049 13 K CA 1.231 57.429 56.287 -0.147 0.000 0.931 13 K CB -0.120 32.279 32.500 -0.168 0.000 0.714 13 K HN 0.101 nan 8.250 nan 0.000 0.440 14 A N 0.955 123.599 122.820 -0.294 0.000 1.902 14 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 14 A C 2.012 179.525 177.584 -0.118 0.000 1.181 14 A CA 1.282 53.060 52.037 -0.432 0.000 0.623 14 A CB -0.547 18.086 19.000 -0.612 0.000 0.818 14 A HN 0.294 nan 8.150 nan 0.000 0.443 15 L N -0.535 120.659 121.223 -0.048 0.000 2.131 15 L HA -0.123 4.215 4.340 -0.004 0.000 0.210 15 L C 2.500 179.374 176.870 0.006 0.000 1.092 15 L CA 1.150 55.984 54.840 -0.009 0.000 0.759 15 L CB -0.527 41.442 42.059 -0.150 0.000 0.903 15 L HN 0.208 nan 8.230 nan 0.000 0.435 16 V N -0.588 119.313 119.914 -0.021 0.000 2.343 16 V HA -0.296 3.822 4.120 -0.004 0.000 0.247 16 V C 2.585 178.708 176.094 0.048 0.000 1.051 16 V CA 1.715 64.020 62.300 0.009 0.000 1.036 16 V CB -0.546 31.269 31.823 -0.012 0.000 0.654 16 V HN 0.423 nan 8.190 nan 0.000 0.451 17 R N -0.375 120.159 120.500 0.055 0.000 2.148 17 R HA 0.014 4.352 4.340 -0.004 0.000 0.227 17 R C 1.951 178.378 176.300 0.211 0.000 1.103 17 R CA 1.048 57.230 56.100 0.137 0.000 0.983 17 R CB -0.202 30.205 30.300 0.180 0.000 0.874 17 R HN 0.430 nan 8.270 nan 0.000 0.451 18 L N 0.029 121.365 121.223 0.189 0.000 2.592 18 L HA 0.042 4.380 4.340 -0.004 0.000 0.227 18 L C 1.468 178.500 176.870 0.270 0.000 1.127 18 L CA 0.035 55.022 54.840 0.246 0.000 0.884 18 L CB -0.104 42.014 42.059 0.098 0.000 1.065 18 L HN 0.059 nan 8.230 nan 0.000 0.457 19 D N 1.807 122.309 120.400 0.171 0.000 2.158 19 D HA -0.254 4.383 4.640 -0.004 0.000 0.197 19 D C 2.138 178.505 176.300 0.112 0.000 0.995 19 D CA 1.505 55.583 54.000 0.131 0.000 0.846 19 D CB 0.202 41.056 40.800 0.090 0.000 0.941 19 D HN 0.361 nan 8.370 nan 0.000 0.456 20 K N -0.989 119.457 120.400 0.077 0.000 2.209 20 K HA -0.201 4.116 4.320 -0.004 0.000 0.204 20 K C 1.559 178.096 176.600 -0.104 0.000 1.048 20 K CA 1.177 57.430 56.287 -0.057 0.000 0.940 20 K CB -0.508 31.885 32.500 -0.177 0.000 0.729 20 K HN 0.302 nan 8.250 nan 0.000 0.451 21 Y N 1.134 121.440 120.300 0.010 0.000 2.301 21 Y HA 0.125 4.672 4.550 -0.004 0.000 0.295 21 Y C 2.184 178.094 175.900 0.017 0.000 1.119 21 Y CA 0.353 58.457 58.100 0.006 0.000 1.162 21 Y CB -0.054 38.404 38.460 -0.004 0.000 1.046 21 Y HN -0.136 nan 8.280 nan 0.000 0.538 22 L N -0.635 120.717 121.223 0.215 0.000 2.102 22 L HA -0.093 4.245 4.340 -0.004 0.000 0.202 22 L C 0.234 177.162 176.870 0.097 0.000 1.076 22 L CA 0.587 55.511 54.840 0.140 0.000 0.761 22 L CB -0.520 41.628 42.059 0.147 0.000 0.921 22 L HN 0.212 nan 8.230 nan 0.000 0.444 23 N N 1.027 119.781 118.700 0.090 0.000 2.686 23 N HA -0.217 4.520 4.740 -0.004 0.000 0.261 23 N C 0.697 176.237 175.510 0.051 0.000 1.001 23 N CA 0.472 53.558 53.050 0.061 0.000 0.764 23 N CB -1.231 37.280 38.487 0.040 0.000 0.898 23 N HN 0.347 nan 8.380 nan 0.000 0.544 24 L N -0.577 120.686 121.223 0.066 0.000 2.362 24 L HA -0.053 4.285 4.340 -0.004 0.000 0.219 24 L C 1.767 178.640 176.870 0.006 0.000 1.134 24 L CA 1.079 55.941 54.840 0.037 0.000 0.807 24 L CB -0.531 41.569 42.059 0.069 0.000 0.927 24 L HN 0.678 nan 8.230 nan 0.000 0.447 25 G N 0.438 109.248 108.800 0.017 0.000 2.642 25 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.231 25 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.231 25 G C -0.277 174.616 174.900 -0.011 0.000 1.338 25 G CA -0.465 44.636 45.100 0.002 0.000 0.883 25 G HN 0.222 nan 8.290 nan 0.000 0.570 26 E N 0.742 120.929 120.200 -0.022 0.000 2.028 26 E HA 0.510 4.858 4.350 -0.004 0.000 0.275 26 E C 0.792 177.348 176.600 -0.074 0.000 1.171 26 E CA 0.165 56.541 56.400 -0.041 0.000 1.186 26 E CB -0.258 29.421 29.700 -0.035 0.000 1.256 26 E HN 0.735 nan 8.360 nan 0.000 0.474 27 I N -2.555 117.963 120.570 -0.086 0.000 3.108 27 I HA 0.905 5.073 4.170 -0.004 0.000 0.312 27 I C -0.667 175.351 176.117 -0.165 0.000 1.095 27 I CA -1.713 59.522 61.300 -0.108 0.000 1.000 27 I CB 2.252 40.257 38.000 0.009 0.000 1.229 27 I HN 0.067 nan 8.210 nan 0.000 0.454 28 A N 3.247 125.959 122.820 -0.179 0.000 2.318 28 A HA 0.778 5.096 4.320 -0.004 0.000 0.317 28 A C -0.886 176.635 177.584 -0.106 0.000 1.159 28 A CA -0.586 51.361 52.037 -0.150 0.000 0.799 28 A CB 1.362 20.340 19.000 -0.036 0.000 1.194 28 A HN 0.533 nan 8.150 nan 0.000 0.479 29 V N 2.563 122.316 119.914 -0.270 0.000 2.540 29 V HA 0.611 4.728 4.120 -0.004 0.000 0.302 29 V C 0.164 176.231 176.094 -0.045 0.000 1.035 29 V CA -0.384 61.806 62.300 -0.185 0.000 0.873 29 V CB 1.865 33.428 31.823 -0.433 0.000 0.992 29 V HN 1.042 nan 8.190 nan 0.000 0.428 30 S N 5.135 120.868 115.700 0.055 0.000 2.449 30 S HA 0.728 5.195 4.470 -0.004 0.000 0.310 30 S C -0.922 173.736 174.600 0.096 0.000 1.096 30 S CA -0.641 57.607 58.200 0.080 0.000 1.095 30 S CB 1.560 64.790 63.200 0.052 0.000 1.007 30 S HN 0.611 nan 8.310 nan 0.000 0.474 31 L N 5.244 126.536 121.223 0.115 0.000 2.265 31 L HA 0.671 5.008 4.340 -0.004 0.000 0.288 31 L C -0.322 176.549 176.870 0.001 0.000 1.058 31 L CA -0.272 54.614 54.840 0.075 0.000 0.809 31 L CB 1.012 43.142 42.059 0.118 0.000 1.179 31 L HN 0.741 nan 8.230 nan 0.000 0.429 32 V N 1.654 121.536 119.914 -0.053 0.000 2.994 32 V HA 0.561 4.679 4.120 -0.004 0.000 0.318 32 V C 0.833 176.831 176.094 -0.160 0.000 1.085 32 V CA -0.250 62.003 62.300 -0.078 0.000 0.998 32 V CB 1.171 32.964 31.823 -0.051 0.000 1.063 32 V HN 0.744 nan 8.190 nan 0.000 0.447 33 T N 0.072 114.547 114.554 -0.130 0.000 2.942 33 T HA -0.028 4.320 4.350 -0.004 0.000 0.265 33 T C 0.669 175.272 174.700 -0.161 0.000 1.062 33 T CA 1.338 63.344 62.100 -0.157 0.000 1.139 33 T CB -0.480 68.333 68.868 -0.092 0.000 0.883 33 T HN 1.038 nan 8.240 nan 0.000 0.468 34 D N 1.982 122.314 120.400 -0.114 0.000 3.683 34 D HA -0.102 4.536 4.640 -0.004 0.000 0.201 34 D C -0.117 176.119 176.300 -0.107 0.000 1.100 34 D CA 0.469 54.415 54.000 -0.089 0.000 0.742 34 D CB 0.203 40.963 40.800 -0.067 0.000 1.168 34 D HN 0.108 nan 8.370 nan 0.000 0.585 35 S N 2.704 118.360 115.700 -0.072 0.000 2.581 35 S HA 0.402 4.869 4.470 -0.004 0.000 0.245 35 S C 1.335 175.920 174.600 -0.024 0.000 1.115 35 S CA -0.063 58.105 58.200 -0.053 0.000 1.093 35 S CB 1.022 64.199 63.200 -0.039 0.000 0.853 35 S HN 0.580 nan 8.310 nan 0.000 0.479 36 A N 2.125 124.931 122.820 -0.024 0.000 1.898 36 A HA 0.096 4.414 4.320 -0.004 0.000 0.216 36 A C 1.539 179.120 177.584 -0.005 0.000 1.181 36 A CA 1.383 53.412 52.037 -0.013 0.000 0.620 36 A CB -0.417 18.575 19.000 -0.014 0.000 0.819 36 A HN 0.554 nan 8.150 nan 0.000 0.442 37 T N -5.034 109.521 114.554 0.001 0.000 2.916 37 T HA 0.517 4.865 4.350 -0.004 0.000 0.292 37 T C 0.794 175.512 174.700 0.031 0.000 1.064 37 T CA 0.108 62.215 62.100 0.012 0.000 1.011 37 T CB 1.587 70.466 68.868 0.017 0.000 1.152 37 T HN 0.005 nan 8.240 nan 0.000 0.510 38 S N 0.467 116.193 115.700 0.043 0.000 2.365 38 S HA 0.040 4.507 4.470 -0.004 0.000 0.225 38 S C 0.671 175.341 174.600 0.117 0.000 1.039 38 S CA 1.020 59.269 58.200 0.081 0.000 1.033 38 S CB -0.582 62.671 63.200 0.088 0.000 0.887 38 S HN 0.660 nan 8.310 nan 0.000 0.447 39 I N 0.162 120.798 120.570 0.109 0.000 2.656 39 I HA 0.416 4.584 4.170 -0.004 0.000 0.292 39 I C -0.690 175.461 176.117 0.057 0.000 1.144 39 I CA -0.545 60.806 61.300 0.086 0.000 1.038 39 I CB 2.467 40.510 38.000 0.072 0.000 1.244 39 I HN -0.095 nan 8.210 nan 0.000 0.420 40 K N 4.628 125.054 120.400 0.044 0.000 2.427 40 K HA 0.800 5.117 4.320 -0.004 0.000 0.252 40 K C -1.874 174.752 176.600 0.044 0.000 0.931 40 K CA -0.555 55.755 56.287 0.037 0.000 0.793 40 K CB 2.521 35.036 32.500 0.025 0.000 1.211 40 K HN 0.361 nan 8.250 nan 0.000 0.426 41 V N 4.006 123.950 119.914 0.051 0.000 2.577 41 V HA 0.439 4.556 4.120 -0.004 0.000 0.303 41 V C -1.225 174.928 176.094 0.099 0.000 1.042 41 V CA -0.696 61.647 62.300 0.071 0.000 0.872 41 V CB 1.662 33.513 31.823 0.045 0.000 0.998 41 V HN 0.923 nan 8.190 nan 0.000 0.423 42 E N 3.410 123.695 120.200 0.141 0.000 2.335 42 E HA 0.831 5.178 4.350 -0.004 0.000 0.280 42 E C -0.406 176.301 176.600 0.179 0.000 0.918 42 E CA -0.740 55.745 56.400 0.143 0.000 0.765 42 E CB 2.764 32.508 29.700 0.073 0.000 1.218 42 E HN 0.991 nan 8.360 nan 0.000 0.425 43 G N 1.529 110.428 108.800 0.164 0.000 2.317 43 G HA2 0.503 4.460 3.960 -0.004 0.000 0.293 43 G HA3 0.503 4.460 3.960 -0.004 0.000 0.293 43 G C -1.628 173.194 174.900 -0.130 0.000 1.287 43 G CA -0.471 44.569 45.100 -0.101 0.000 0.850 43 G HN 0.841 nan 8.290 nan 0.000 0.515 44 R N -1.865 118.391 120.500 -0.407 0.000 2.728 44 R HA 0.573 4.910 4.340 -0.004 0.000 0.274 44 R C -0.628 175.539 176.300 -0.221 0.000 1.032 44 R CA -0.754 55.234 56.100 -0.187 0.000 0.866 44 R CB 0.411 30.690 30.300 -0.034 0.000 1.263 44 R HN 0.651 nan 8.270 nan 0.000 0.475 45 Q N -0.378 119.380 119.800 -0.071 0.000 2.453 45 Q HA -0.240 4.098 4.340 -0.004 0.000 0.294 45 Q C 0.718 176.627 176.000 -0.151 0.000 1.295 45 Q CA 1.814 57.596 55.803 -0.035 0.000 0.853 45 Q CB -1.714 27.046 28.738 0.037 0.000 1.193 45 Q HN 1.380 nan 8.270 nan 0.000 0.461 46 G N -1.651 107.002 108.800 -0.244 0.000 2.176 46 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.253 46 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.253 46 G C -0.441 174.041 174.900 -0.696 0.000 0.979 46 G CA 0.288 45.158 45.100 -0.384 0.000 0.641 46 G HN 0.316 nan 8.290 nan 0.000 0.530 47 Y N -0.520 119.495 120.300 -0.475 0.000 2.338 47 Y HA 0.716 5.263 4.550 -0.004 0.000 0.333 47 Y C -0.193 175.263 175.900 -0.741 0.000 0.968 47 Y CA -1.300 56.557 58.100 -0.405 0.000 1.123 47 Y CB 1.442 39.748 38.460 -0.258 0.000 1.165 47 Y HN 0.153 nan 8.280 nan 0.000 0.452 48 Y N 1.031 121.375 120.300 0.072 0.000 2.477 48 Y HA 0.475 5.023 4.550 -0.004 0.000 0.347 48 Y C -0.443 175.473 175.900 0.026 0.000 0.981 48 Y CA -1.200 56.920 58.100 0.033 0.000 1.033 48 Y CB 2.412 40.870 38.460 -0.003 0.000 1.245 48 Y HN 0.474 nan 8.280 nan 0.000 0.455 49 Q N 1.963 121.858 119.800 0.159 0.000 2.316 49 Q HA 0.767 5.105 4.340 -0.004 0.000 0.264 49 Q C -1.886 174.173 176.000 0.098 0.000 0.987 49 Q CA -0.708 55.153 55.803 0.096 0.000 0.852 49 Q CB 1.659 30.426 28.738 0.048 0.000 1.287 49 Q HN 0.607 nan 8.270 nan 0.000 0.448 50 V N 2.961 122.926 119.914 0.085 0.000 2.555 50 V HA 0.715 4.833 4.120 -0.004 0.000 0.302 50 V C -0.662 175.451 176.094 0.031 0.000 1.038 50 V CA -0.470 61.876 62.300 0.077 0.000 0.887 50 V CB 1.839 33.730 31.823 0.113 0.000 0.991 50 V HN 0.942 nan 8.190 nan 0.000 0.434 51 S N 3.493 119.199 115.700 0.010 0.000 2.588 51 S HA 0.919 5.386 4.470 -0.004 0.000 0.275 51 S C -1.314 173.276 174.600 -0.016 0.000 1.130 51 S CA -0.795 57.351 58.200 -0.090 0.000 0.855 51 S CB 2.214 65.348 63.200 -0.111 0.000 1.116 51 S HN 0.983 nan 8.310 nan 0.000 0.472 52 Y N -1.050 119.228 120.300 -0.038 0.000 2.588 52 Y HA 0.693 5.240 4.550 -0.004 0.000 0.343 52 Y C 0.459 176.333 175.900 -0.043 0.000 1.065 52 Y CA -1.215 56.853 58.100 -0.054 0.000 1.038 52 Y CB 1.064 39.461 38.460 -0.105 0.000 1.297 52 Y HN 0.610 nan 8.280 nan 0.000 0.467 53 K N 0.296 120.809 120.400 0.188 0.000 2.056 53 K HA 0.146 4.463 4.320 -0.004 0.000 0.205 53 K C -0.214 176.508 176.600 0.203 0.000 1.035 53 K CA 0.732 57.093 56.287 0.123 0.000 0.955 53 K CB 0.139 32.679 32.500 0.067 0.000 0.769 53 K HN 0.767 nan 8.250 nan 0.000 0.447 54 Q N 0.523 120.404 119.800 0.136 0.000 2.230 54 Q HA 0.127 4.465 4.340 -0.004 0.000 0.253 54 Q C -2.150 173.798 176.000 -0.087 0.000 0.919 54 Q CA -2.007 53.838 55.803 0.069 0.000 0.908 54 Q CB 1.389 30.144 28.738 0.028 0.000 1.245 54 Q HN -0.048 nan 8.270 nan 0.000 0.437 55 P HA -0.278 nan 4.420 nan 0.000 0.216 55 P C 1.023 178.015 177.300 -0.513 0.000 1.154 55 P CA 1.589 64.474 63.100 -0.359 0.000 0.865 55 P CB -0.064 31.610 31.700 -0.043 0.000 0.789 56 H N -0.406 118.578 119.070 -0.143 0.000 2.491 56 H HA -0.034 4.519 4.556 -0.004 0.000 0.290 56 H C 1.365 176.636 175.328 -0.096 0.000 1.050 56 H CA 0.967 57.023 56.048 0.013 0.000 1.309 56 H CB -0.849 28.998 29.762 0.142 0.000 1.392 56 H HN 0.233 nan 8.280 nan 0.000 0.554 57 Q N 0.447 119.796 119.800 -0.751 0.000 2.437 57 Q HA -0.038 4.300 4.340 -0.004 0.000 0.210 57 Q C 2.275 178.045 176.000 -0.384 0.000 0.972 57 Q CA 0.550 56.072 55.803 -0.469 0.000 0.903 57 Q CB 0.005 28.569 28.738 -0.290 0.000 0.967 57 Q HN 0.299 nan 8.270 nan 0.000 0.486 58 L N -0.403 120.374 121.223 -0.743 0.000 2.079 58 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 58 L C 1.425 177.974 176.870 -0.535 0.000 1.081 58 L CA 1.877 56.303 54.840 -0.690 0.000 0.752 58 L CB -0.354 41.050 42.059 -1.092 0.000 0.896 58 L HN 0.175 nan 8.230 nan 0.000 0.433 59 Y N -0.874 119.371 120.300 -0.092 0.000 2.337 59 Y HA -0.016 4.532 4.550 -0.004 0.000 0.293 59 Y C 2.796 178.639 175.900 -0.096 0.000 1.123 59 Y CA 1.230 59.294 58.100 -0.058 0.000 1.201 59 Y CB -0.647 37.797 38.460 -0.027 0.000 1.011 59 Y HN 0.172 nan 8.280 nan 0.000 0.545 60 R N 0.667 121.139 120.500 -0.046 0.000 2.075 60 R HA -0.104 4.234 4.340 -0.004 0.000 0.232 60 R C 2.347 178.542 176.300 -0.176 0.000 1.126 60 R CA 1.123 57.125 56.100 -0.164 0.000 0.963 60 R CB -0.391 29.715 30.300 -0.324 0.000 0.858 60 R HN 0.276 nan 8.270 nan 0.000 0.435 61 A N 1.338 124.077 122.820 -0.134 0.000 1.892 61 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 61 A C 2.189 179.743 177.584 -0.051 0.000 1.188 61 A CA 1.435 53.425 52.037 -0.078 0.000 0.631 61 A CB -0.629 18.362 19.000 -0.014 0.000 0.822 61 A HN 0.372 nan 8.150 nan 0.000 0.447 62 L N -1.109 120.101 121.223 -0.022 0.000 2.141 62 L HA -0.140 4.197 4.340 -0.004 0.000 0.209 62 L C 3.070 179.941 176.870 0.003 0.000 1.094 62 L CA 0.816 55.675 54.840 0.031 0.000 0.763 62 L CB -0.508 41.614 42.059 0.104 0.000 0.908 62 L HN 0.460 nan 8.230 nan 0.000 0.437 63 A N -0.048 122.752 122.820 -0.033 0.000 1.933 63 A HA -0.180 4.137 4.320 -0.004 0.000 0.218 63 A C 2.103 179.629 177.584 -0.096 0.000 1.175 63 A CA 1.376 53.378 52.037 -0.058 0.000 0.628 63 A CB -0.453 18.489 19.000 -0.097 0.000 0.814 63 A HN 0.246 nan 8.150 nan 0.000 0.444 64 L N -0.960 120.163 121.223 -0.167 0.000 2.056 64 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 64 L C 2.383 179.215 176.870 -0.063 0.000 1.078 64 L CA 1.547 56.284 54.840 -0.170 0.000 0.749 64 L CB -1.168 40.767 42.059 -0.207 0.000 0.901 64 L HN 0.454 nan 8.230 nan 0.000 0.433 65 L N -1.092 120.085 121.223 -0.077 0.000 1.989 65 L HA -0.214 4.124 4.340 -0.004 0.000 0.211 65 L C 2.744 179.545 176.870 -0.116 0.000 1.071 65 L CA 2.063 56.827 54.840 -0.126 0.000 0.749 65 L CB -1.113 40.859 42.059 -0.145 0.000 0.890 65 L HN 0.300 nan 8.230 nan 0.000 0.431 66 S N -0.865 114.801 115.700 -0.057 0.000 2.365 66 S HA -0.263 4.205 4.470 -0.004 0.000 0.225 66 S C 2.120 176.718 174.600 -0.003 0.000 1.039 66 S CA 1.606 59.793 58.200 -0.022 0.000 1.033 66 S CB -0.596 62.618 63.200 0.022 0.000 0.887 66 S HN 0.700 nan 8.310 nan 0.000 0.447 67 A N 1.099 123.935 122.820 0.027 0.000 1.902 67 A HA 0.213 4.531 4.320 -0.004 0.000 0.217 67 A C 2.447 180.062 177.584 0.051 0.000 1.181 67 A CA 1.874 53.957 52.037 0.076 0.000 0.623 67 A CB -1.327 17.790 19.000 0.194 0.000 0.818 67 A HN 0.741 nan 8.150 nan 0.000 0.443 68 A N -0.097 122.738 122.820 0.026 0.000 1.877 68 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 68 A C 2.174 179.747 177.584 -0.019 0.000 1.186 68 A CA 1.529 53.569 52.037 0.004 0.000 0.620 68 A CB -0.666 18.325 19.000 -0.015 0.000 0.822 68 A HN 0.468 nan 8.150 nan 0.000 0.443 69 L N -1.283 119.903 121.223 -0.061 0.000 2.046 69 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 69 L C 2.800 179.661 176.870 -0.016 0.000 1.077 69 L CA 1.753 56.558 54.840 -0.058 0.000 0.747 69 L CB -0.455 41.539 42.059 -0.109 0.000 0.896 69 L HN 0.440 nan 8.230 nan 0.000 0.432 70 R N 0.301 120.799 120.500 -0.003 0.000 2.115 70 R HA -0.150 4.188 4.340 -0.004 0.000 0.230 70 R C 2.507 178.819 176.300 0.020 0.000 1.111 70 R CA 1.490 57.598 56.100 0.015 0.000 0.976 70 R CB -0.094 30.224 30.300 0.029 0.000 0.870 70 R HN 0.432 nan 8.270 nan 0.000 0.445 71 S N -1.451 114.261 115.700 0.020 0.000 2.515 71 S HA 0.061 4.528 4.470 -0.004 0.000 0.231 71 S C 1.296 175.906 174.600 0.017 0.000 0.987 71 S CA 0.736 58.948 58.200 0.020 0.000 0.936 71 S CB 0.384 63.594 63.200 0.017 0.000 0.766 71 S HN 0.587 nan 8.310 nan 0.000 0.528 72 G N 0.041 108.850 108.800 0.015 0.000 2.168 72 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.197 72 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.197 72 G C -0.266 174.647 174.900 0.022 0.000 0.997 72 G CA -0.207 44.904 45.100 0.017 0.000 0.658 72 G HN 0.590 nan 8.290 nan 0.000 0.513 73 Q N -0.199 119.614 119.800 0.022 0.000 2.327 73 Q HA 0.497 4.834 4.340 -0.004 0.000 0.254 73 Q C 0.861 176.896 176.000 0.058 0.000 0.952 73 Q CA 0.386 56.211 55.803 0.036 0.000 0.884 73 Q CB 1.380 30.138 28.738 0.033 0.000 1.224 73 Q HN 0.340 nan 8.270 nan 0.000 0.422 74 D N 1.053 121.503 120.400 0.082 0.000 2.566 74 D HA -0.077 4.560 4.640 -0.004 0.000 0.253 74 D C -0.246 176.172 176.300 0.196 0.000 0.992 74 D CA 0.158 54.239 54.000 0.134 0.000 0.940 74 D CB 0.498 41.352 40.800 0.090 0.000 1.095 74 D HN 0.457 nan 8.370 nan 0.000 0.480 75 E N 0.540 120.816 120.200 0.127 0.000 2.299 75 E HA 0.286 4.634 4.350 -0.004 0.000 0.272 75 E C -1.389 175.297 176.600 0.144 0.000 1.043 75 E CA -0.145 56.330 56.400 0.126 0.000 0.895 75 E CB 0.888 30.631 29.700 0.071 0.000 1.011 75 E HN -0.086 nan 8.360 nan 0.000 0.432 76 V N 5.683 125.720 119.914 0.206 0.000 2.540 76 V HA 0.364 4.482 4.120 -0.004 0.000 0.302 76 V C -0.535 175.637 176.094 0.130 0.000 1.035 76 V CA -0.700 61.694 62.300 0.157 0.000 0.873 76 V CB 1.765 33.682 31.823 0.156 0.000 0.992 76 V HN 0.717 nan 8.190 nan 0.000 0.428 77 Q N 4.955 124.805 119.800 0.085 0.000 2.589 77 Q HA 0.614 4.952 4.340 -0.004 0.000 0.245 77 Q C -1.474 174.560 176.000 0.055 0.000 0.931 77 Q CA -0.153 55.690 55.803 0.066 0.000 0.730 77 Q CB 2.428 31.196 28.738 0.051 0.000 1.315 77 Q HN 0.681 nan 8.270 nan 0.000 0.469 78 I N 1.354 121.958 120.570 0.056 0.000 2.533 78 I HA 0.432 4.599 4.170 -0.004 0.000 0.290 78 I C -0.721 175.424 176.117 0.046 0.000 1.056 78 I CA -0.501 60.829 61.300 0.051 0.000 1.057 78 I CB 2.347 40.377 38.000 0.049 0.000 1.240 78 I HN 0.445 nan 8.210 nan 0.000 0.423 79 E N 5.802 126.030 120.200 0.046 0.000 2.291 79 E HA 0.449 4.797 4.350 -0.004 0.000 0.276 79 E C -1.609 175.023 176.600 0.054 0.000 0.896 79 E CA -0.524 55.902 56.400 0.044 0.000 0.774 79 E CB 1.905 31.624 29.700 0.032 0.000 1.227 79 E HN 0.553 nan 8.360 nan 0.000 0.413 80 E N 2.577 122.819 120.200 0.071 0.000 2.272 80 E HA 0.270 4.617 4.350 -0.004 0.000 0.269 80 E C -1.357 175.292 176.600 0.081 0.000 0.877 80 E CA -0.918 55.541 56.400 0.100 0.000 0.755 80 E CB 2.180 31.988 29.700 0.180 0.000 1.192 80 E HN 0.212 nan 8.360 nan 0.000 0.422 81 E N 1.901 122.122 120.200 0.034 0.000 2.182 81 E HA 0.435 4.782 4.350 -0.004 0.000 0.258 81 E C -1.355 175.181 176.600 -0.107 0.000 0.879 81 E CA -0.632 55.754 56.400 -0.023 0.000 0.754 81 E CB 1.232 30.912 29.700 -0.034 0.000 1.162 81 E HN 0.587 nan 8.360 nan 0.000 0.419 82 A N 3.421 126.115 122.820 -0.209 0.000 2.425 82 A HA 0.523 4.841 4.320 -0.004 0.000 0.249 82 A C 1.080 178.441 177.584 -0.373 0.000 1.084 82 A CA 0.464 52.233 52.037 -0.446 0.000 0.781 82 A CB 0.629 19.162 19.000 -0.777 0.000 1.019 82 A HN 0.821 nan 8.150 nan 0.000 0.490 83 A N 1.752 124.252 122.820 -0.532 0.000 2.067 83 A HA 0.275 4.592 4.320 -0.004 0.000 0.217 83 A C 0.255 177.446 177.584 -0.655 0.000 1.156 83 A CA 0.754 52.386 52.037 -0.674 0.000 0.683 83 A CB -0.185 18.221 19.000 -0.990 0.000 0.808 83 A HN 0.750 nan 8.150 nan 0.000 0.455 84 Y N -0.774 119.467 120.300 -0.098 0.000 2.376 84 Y HA 0.369 4.917 4.550 -0.004 0.000 0.340 84 Y C 0.872 176.739 175.900 -0.054 0.000 0.965 84 Y CA -0.945 57.124 58.100 -0.051 0.000 1.078 84 Y CB 1.517 39.962 38.460 -0.025 0.000 1.193 84 Y HN 0.185 nan 8.280 nan 0.000 0.452 85 E N 1.030 121.315 120.200 0.141 0.000 2.106 85 E HA -0.099 4.248 4.350 -0.004 0.000 0.192 85 E C -0.462 176.216 176.600 0.129 0.000 0.984 85 E CA 1.001 57.464 56.400 0.105 0.000 0.806 85 E CB 0.261 30.017 29.700 0.093 0.000 0.750 85 E HN 0.553 nan 8.360 nan 0.000 0.458 86 D N -0.062 120.414 120.400 0.126 0.000 2.780 86 D HA 0.357 4.994 4.640 -0.004 0.000 0.242 86 D C -1.357 174.985 176.300 0.070 0.000 1.135 86 D CA -0.570 53.486 54.000 0.093 0.000 0.859 86 D CB 2.530 43.369 40.800 0.065 0.000 1.530 86 D HN -0.120 nan 8.370 nan 0.000 0.493 87 L N 1.775 123.027 121.223 0.048 0.000 2.441 87 L HA 0.690 5.027 4.340 -0.004 0.000 0.270 87 L C -1.502 175.444 176.870 0.126 0.000 0.973 87 L CA -0.393 54.438 54.840 -0.014 0.000 0.842 87 L CB 1.491 43.472 42.059 -0.129 0.000 1.239 87 L HN 0.453 nan 8.230 nan 0.000 0.406 88 A N 3.888 126.822 122.820 0.190 0.000 2.380 88 A HA 0.729 5.047 4.320 -0.004 0.000 0.315 88 A C -2.016 175.800 177.584 0.386 0.000 1.101 88 A CA -0.472 51.732 52.037 0.278 0.000 0.771 88 A CB 1.167 20.203 19.000 0.059 0.000 1.287 88 A HN 0.683 nan 8.150 nan 0.000 0.436 89 Y N 1.821 122.201 120.300 0.134 0.000 2.364 89 Y HA 0.633 5.180 4.550 -0.004 0.000 0.340 89 Y C -0.446 175.401 175.900 -0.089 0.000 0.975 89 Y CA -1.286 56.791 58.100 -0.038 0.000 1.089 89 Y CB 1.677 40.017 38.460 -0.200 0.000 1.192 89 Y HN 0.669 nan 8.280 nan 0.000 0.454 90 M N 6.562 125.601 119.600 -0.935 0.000 2.078 90 M HA 0.702 5.179 4.480 -0.004 0.000 0.320 90 M C -1.372 174.195 176.300 -1.221 0.000 0.969 90 M CA -0.632 54.114 55.300 -0.924 0.000 0.929 90 M CB 0.688 32.894 32.600 -0.656 0.000 1.504 90 M HN 0.890 nan 8.290 nan 0.000 0.419 91 A N 3.561 125.787 122.820 -0.990 0.000 2.331 91 A HA 0.340 4.657 4.320 -0.004 0.000 0.283 91 A C -0.541 176.824 177.584 -0.364 0.000 1.142 91 A CA -0.493 51.188 52.037 -0.593 0.000 0.812 91 A CB 0.448 19.300 19.000 -0.247 0.000 1.074 91 A HN 0.785 nan 8.150 nan 0.000 0.497 92 D N 1.360 121.617 120.400 -0.237 0.000 2.343 92 D HA 0.235 4.872 4.640 -0.004 0.000 0.255 92 D C -0.080 176.238 176.300 0.030 0.000 1.187 92 D CA -0.054 53.927 54.000 -0.031 0.000 0.875 92 D CB 0.703 41.523 40.800 0.033 0.000 1.136 92 D HN 0.355 nan 8.370 nan 0.000 0.469 93 C N 2.600 121.943 119.300 0.071 0.000 2.863 93 C HA 0.252 4.710 4.460 -0.004 0.000 0.284 93 C C 1.459 176.462 174.990 0.022 0.000 1.426 93 C CA -0.356 58.691 59.018 0.049 0.000 1.782 93 C CB -0.848 26.960 27.740 0.114 0.000 2.554 93 C HN 0.528 nan 8.230 nan 0.000 0.566 94 S N 0.025 115.763 115.700 0.065 0.000 2.632 94 S HA 0.097 4.564 4.470 -0.004 0.000 0.237 94 S C 1.338 175.983 174.600 0.076 0.000 1.037 94 S CA -0.090 58.123 58.200 0.022 0.000 1.009 94 S CB 0.166 63.333 63.200 -0.057 0.000 0.974 94 S HN 0.361 nan 8.310 nan 0.000 0.544 95 R N 2.155 122.725 120.500 0.115 0.000 2.426 95 R HA 0.403 4.740 4.340 -0.004 0.000 0.263 95 R C 0.344 176.726 176.300 0.137 0.000 0.961 95 R CA -0.055 56.115 56.100 0.116 0.000 1.086 95 R CB -1.009 29.368 30.300 0.127 0.000 1.186 95 R HN 0.488 nan 8.270 nan 0.000 0.537 96 N N -2.874 115.917 118.700 0.151 0.000 2.990 96 N HA -0.145 4.593 4.740 -0.004 0.000 0.163 96 N C -0.457 175.272 175.510 0.365 0.000 1.452 96 N CA 0.555 53.752 53.050 0.245 0.000 1.624 96 N CB -0.867 37.777 38.487 0.262 0.000 1.088 96 N HN 0.177 nan 8.380 nan 0.000 0.695 97 A N 1.860 124.800 122.820 0.201 0.000 2.279 97 A HA 0.594 4.911 4.320 -0.004 0.000 0.306 97 A C 0.016 177.540 177.584 -0.101 0.000 1.300 97 A CA -0.070 51.884 52.037 -0.138 0.000 0.925 97 A CB 0.530 19.307 19.000 -0.373 0.000 1.152 97 A HN 0.049 nan 8.150 nan 0.000 0.544 98 V N 4.664 124.519 119.914 -0.098 0.000 2.333 98 V HA 0.173 4.290 4.120 -0.004 0.000 0.274 98 V C 0.161 176.212 176.094 -0.072 0.000 1.028 98 V CA -0.557 61.684 62.300 -0.099 0.000 0.851 98 V CB 0.984 32.689 31.823 -0.196 0.000 1.000 98 V HN 0.837 nan 8.190 nan 0.000 0.456 99 L N 6.462 127.708 121.223 0.037 0.000 2.559 99 L HA 0.179 4.517 4.340 -0.004 0.000 0.274 99 L C 0.657 177.618 176.870 0.152 0.000 1.205 99 L CA 0.444 55.328 54.840 0.073 0.000 0.907 99 L CB 0.328 42.472 42.059 0.142 0.000 1.153 99 L HN 0.905 nan 8.230 nan 0.000 0.490 100 N N 3.890 122.638 118.700 0.081 0.000 2.408 100 N HA 0.115 4.852 4.740 -0.004 0.000 0.260 100 N C 0.752 176.326 175.510 0.108 0.000 1.242 100 N CA -0.371 52.739 53.050 0.099 0.000 0.959 100 N CB 0.360 38.873 38.487 0.044 0.000 1.201 100 N HN 0.626 nan 8.380 nan 0.000 0.511 101 L N -0.788 120.485 121.223 0.082 0.000 2.083 101 L HA -0.144 4.193 4.340 -0.004 0.000 0.209 101 L C 2.414 179.265 176.870 -0.033 0.000 1.083 101 L CA 1.352 56.208 54.840 0.026 0.000 0.752 101 L CB -0.526 41.534 42.059 0.002 0.000 0.899 101 L HN 0.769 nan 8.230 nan 0.000 0.433 102 S N -0.964 114.722 115.700 -0.023 0.000 2.368 102 S HA -0.149 4.318 4.470 -0.004 0.000 0.224 102 S C 2.186 176.784 174.600 -0.002 0.000 1.029 102 S CA 1.621 59.791 58.200 -0.051 0.000 0.988 102 S CB -0.023 63.151 63.200 -0.043 0.000 0.838 102 S HN 0.392 nan 8.310 nan 0.000 0.462 103 S N 1.406 117.154 115.700 0.081 0.000 2.383 103 S HA 0.091 4.558 4.470 -0.004 0.000 0.227 103 S C 2.224 176.941 174.600 0.195 0.000 1.026 103 S CA 0.928 59.268 58.200 0.234 0.000 0.981 103 S CB -0.628 62.743 63.200 0.284 0.000 0.818 103 S HN 0.692 nan 8.310 nan 0.000 0.472 104 A N 2.005 124.886 122.820 0.101 0.000 1.908 104 A HA -0.170 4.147 4.320 -0.004 0.000 0.218 104 A C 2.044 179.568 177.584 -0.099 0.000 1.181 104 A CA 1.601 53.676 52.037 0.063 0.000 0.627 104 A CB -0.456 18.629 19.000 0.143 0.000 0.818 104 A HN 0.458 nan 8.150 nan 0.000 0.445 105 K N -0.470 119.837 120.400 -0.155 0.000 2.057 105 K HA -0.160 4.157 4.320 -0.004 0.000 0.207 105 K C 2.213 178.768 176.600 -0.075 0.000 1.049 105 K CA 1.647 57.741 56.287 -0.322 0.000 0.931 105 K CB -0.146 31.926 32.500 -0.713 0.000 0.714 105 K HN 0.521 nan 8.250 nan 0.000 0.440 106 K N 0.801 121.206 120.400 0.008 0.000 2.026 106 K HA -0.175 4.142 4.320 -0.004 0.000 0.208 106 K C 2.223 178.895 176.600 0.120 0.000 1.048 106 K CA 1.376 57.722 56.287 0.099 0.000 0.929 106 K CB -0.068 32.495 32.500 0.103 0.000 0.713 106 K HN -0.060 nan 8.250 nan 0.000 0.439 107 M N 1.201 120.890 119.600 0.149 0.000 2.108 107 M HA -0.119 4.358 4.480 -0.004 0.000 0.261 107 M C 1.683 177.829 176.300 -0.258 0.000 1.066 107 M CA 1.552 56.854 55.300 0.004 0.000 1.107 107 M CB -0.237 32.281 32.600 -0.137 0.000 1.356 107 M HN 0.268 nan 8.290 nan 0.000 0.406 108 I N -0.202 120.147 120.570 -0.367 0.000 2.163 108 I HA -0.342 3.826 4.170 -0.004 0.000 0.243 108 I C 2.104 177.969 176.117 -0.420 0.000 1.085 108 I CA 1.704 62.777 61.300 -0.379 0.000 1.347 108 I CB -0.532 37.375 38.000 -0.154 0.000 1.044 108 I HN 0.390 nan 8.210 nan 0.000 0.408 109 E N 0.087 120.068 120.200 -0.365 0.000 2.058 109 E HA -0.206 4.141 4.350 -0.004 0.000 0.194 109 E C 2.292 178.557 176.600 -0.557 0.000 0.997 109 E CA 1.556 57.604 56.400 -0.587 0.000 0.801 109 E CB -0.164 29.360 29.700 -0.294 0.000 0.746 109 E HN 0.295 nan 8.360 nan 0.000 0.450 110 V N 1.443 121.154 119.914 -0.338 0.000 2.307 110 V HA -0.248 3.869 4.120 -0.004 0.000 0.245 110 V C 2.325 178.290 176.094 -0.215 0.000 1.045 110 V CA 1.476 63.622 62.300 -0.257 0.000 1.024 110 V CB -0.456 31.330 31.823 -0.062 0.000 0.651 110 V HN 0.264 nan 8.190 nan 0.000 0.449 111 L N 0.125 121.217 121.223 -0.218 0.000 2.042 111 L HA -0.216 4.121 4.340 -0.004 0.000 0.210 111 L C 2.749 179.610 176.870 -0.015 0.000 1.076 111 L CA 1.644 56.400 54.840 -0.139 0.000 0.749 111 L CB -0.876 41.062 42.059 -0.200 0.000 0.893 111 L HN 0.383 nan 8.230 nan 0.000 0.432 112 A N 0.305 123.013 122.820 -0.186 0.000 1.883 112 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 112 A C 2.226 179.790 177.584 -0.033 0.000 1.186 112 A CA 1.639 53.592 52.037 -0.139 0.000 0.624 112 A CB -0.753 17.924 19.000 -0.538 0.000 0.822 112 A HN 0.389 nan 8.150 nan 0.000 0.444 113 L N -1.300 119.829 121.223 -0.156 0.000 2.141 113 L HA -0.123 4.214 4.340 -0.004 0.000 0.209 113 L C 2.733 179.561 176.870 -0.069 0.000 1.094 113 L CA 1.080 55.849 54.840 -0.120 0.000 0.763 113 L CB -0.413 41.510 42.059 -0.228 0.000 0.908 113 L HN 0.404 nan 8.230 nan 0.000 0.437 114 M N -0.976 118.629 119.600 0.008 0.000 2.319 114 M HA 0.028 4.506 4.480 -0.004 0.000 0.265 114 M C 1.412 177.732 176.300 0.032 0.000 1.068 114 M CA 1.299 56.653 55.300 0.090 0.000 1.118 114 M CB -0.025 32.745 32.600 0.283 0.000 1.395 114 M HN 0.456 nan 8.290 nan 0.000 0.435 115 G N -0.629 108.233 108.800 0.102 0.000 2.154 115 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.186 115 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.186 115 G C -0.440 174.674 174.900 0.356 0.000 1.000 115 G CA -0.756 44.414 45.100 0.115 0.000 0.664 115 G HN 0.321 nan 8.290 nan 0.000 0.513 116 Y N 1.589 122.014 120.300 0.208 0.000 2.425 116 Y HA 0.350 4.897 4.550 -0.004 0.000 0.331 116 Y C 1.974 177.835 175.900 -0.065 0.000 1.157 116 Y CA 0.654 58.842 58.100 0.147 0.000 1.372 116 Y CB 1.406 39.935 38.460 0.115 0.000 1.253 116 Y HN 0.269 nan 8.280 nan 0.000 0.536 117 S N -0.220 115.412 115.700 -0.114 0.000 2.470 117 S HA 0.116 4.584 4.470 -0.004 0.000 0.225 117 S C 0.365 174.878 174.600 -0.146 0.000 1.006 117 S CA 0.438 58.303 58.200 -0.558 0.000 0.934 117 S CB -0.009 62.987 63.200 -0.340 0.000 0.778 117 S HN 0.600 nan 8.310 nan 0.000 0.517 118 T N 1.770 116.368 114.554 0.072 0.000 2.993 118 T HA 0.524 4.871 4.350 -0.004 0.000 0.312 118 T C -1.874 172.975 174.700 0.249 0.000 1.115 118 T CA -0.479 61.700 62.100 0.131 0.000 1.027 118 T CB 1.523 70.431 68.868 0.068 0.000 1.116 118 T HN 0.214 nan 8.240 nan 0.000 0.464 119 F N 2.891 122.890 119.950 0.082 0.000 2.443 119 F HA 0.606 5.131 4.527 -0.004 0.000 0.335 119 F C -0.066 175.700 175.800 -0.057 0.000 1.104 119 F CA -1.260 56.783 58.000 0.071 0.000 1.013 119 F CB 1.016 40.123 39.000 0.177 0.000 1.136 119 F HN 0.517 nan 8.300 nan 0.000 0.470 120 E N 6.343 126.183 120.200 -0.600 0.000 2.266 120 E HA 0.531 4.878 4.350 -0.004 0.000 0.268 120 E C -1.486 174.578 176.600 -0.893 0.000 0.879 120 E CA -0.927 55.033 56.400 -0.734 0.000 0.762 120 E CB 2.996 32.404 29.700 -0.487 0.000 1.199 120 E HN 0.518 nan 8.360 nan 0.000 0.422 121 L N 2.405 123.207 121.223 -0.701 0.000 2.362 121 L HA 0.386 4.724 4.340 -0.004 0.000 0.275 121 L C -1.040 175.682 176.870 -0.248 0.000 0.998 121 L CA -1.065 53.508 54.840 -0.444 0.000 0.820 121 L CB 1.406 43.306 42.059 -0.266 0.000 1.270 121 L HN 0.584 nan 8.230 nan 0.000 0.415 122 Y N 4.624 124.753 120.300 -0.284 0.000 2.477 122 Y HA 0.508 5.056 4.550 -0.004 0.000 0.349 122 Y C -0.455 175.419 175.900 -0.043 0.000 0.977 122 Y CA -0.423 57.574 58.100 -0.171 0.000 1.214 122 Y CB 0.719 39.045 38.460 -0.222 0.000 1.124 122 Y HN 0.520 nan 8.280 nan 0.000 0.521 123 M N 6.316 125.678 119.600 -0.397 0.000 1.999 123 M HA 0.232 4.709 4.480 -0.004 0.000 0.299 123 M C 0.433 176.597 176.300 -0.227 0.000 0.900 123 M CA -0.158 55.020 55.300 -0.204 0.000 0.904 123 M CB 1.600 34.268 32.600 0.114 0.000 1.477 123 M HN 0.698 nan 8.290 nan 0.000 0.403 124 E N 1.677 121.636 120.200 -0.402 0.000 2.006 124 E HA -0.173 4.174 4.350 -0.004 0.000 0.192 124 E C 0.736 177.182 176.600 -0.257 0.000 0.993 124 E CA 1.536 57.781 56.400 -0.259 0.000 0.808 124 E CB 0.249 29.819 29.700 -0.218 0.000 0.764 124 E HN 0.734 nan 8.360 nan 0.000 0.449 125 D N -0.728 119.394 120.400 -0.463 0.000 2.527 125 D HA -0.032 4.605 4.640 -0.004 0.000 0.224 125 D C 0.315 176.153 176.300 -0.771 0.000 1.217 125 D CA 0.236 53.574 54.000 -1.103 0.000 0.819 125 D CB 0.186 40.396 40.800 -0.984 0.000 1.061 125 D HN 0.048 nan 8.370 nan 0.000 0.515 126 T N -0.636 113.733 114.554 -0.309 0.000 3.256 126 T HA 0.367 4.715 4.350 -0.004 0.000 0.237 126 T C -0.164 174.598 174.700 0.105 0.000 0.908 126 T CA -0.614 61.398 62.100 -0.146 0.000 0.966 126 T CB -1.278 67.513 68.868 -0.129 0.000 1.134 126 T HN 0.278 nan 8.240 nan 0.000 0.573 127 Y N -2.258 118.086 120.300 0.073 0.000 2.597 127 Y HA 0.714 5.261 4.550 -0.004 0.000 0.340 127 Y C -0.803 175.192 175.900 0.158 0.000 1.097 127 Y CA -1.689 56.492 58.100 0.136 0.000 1.037 127 Y CB 1.109 39.646 38.460 0.129 0.000 1.305 127 Y HN 0.010 nan 8.280 nan 0.000 0.463 128 E N 2.786 123.097 120.200 0.186 0.000 2.289 128 E HA 0.473 4.821 4.350 -0.004 0.000 0.278 128 E C -0.996 175.606 176.600 0.003 0.000 1.032 128 E CA -0.377 56.052 56.400 0.048 0.000 0.854 128 E CB 1.661 31.365 29.700 0.007 0.000 1.046 128 E HN 0.559 nan 8.360 nan 0.000 0.409 129 I N 2.196 122.686 120.570 -0.134 0.000 2.465 129 I HA 0.126 4.293 4.170 -0.004 0.000 0.291 129 I C 0.329 176.361 176.117 -0.141 0.000 1.014 129 I CA -0.711 60.464 61.300 -0.208 0.000 1.093 129 I CB 1.802 39.499 38.000 -0.505 0.000 1.267 129 I HN 0.486 nan 8.210 nan 0.000 0.431 130 E N 6.457 126.602 120.200 -0.092 0.000 2.529 130 E HA -0.079 4.268 4.350 -0.004 0.000 0.259 130 E C 0.008 176.570 176.600 -0.063 0.000 0.966 130 E CA 0.327 56.691 56.400 -0.061 0.000 0.937 130 E CB 0.300 29.984 29.700 -0.025 0.000 0.923 130 E HN 0.627 nan 8.360 nan 0.000 0.468 131 N N 3.179 121.847 118.700 -0.053 0.000 2.708 131 N HA -0.184 4.553 4.740 -0.004 0.000 0.251 131 N C -1.036 174.457 175.510 -0.029 0.000 1.123 131 N CA 0.823 53.851 53.050 -0.037 0.000 0.739 131 N CB -0.662 37.815 38.487 -0.017 0.000 1.113 131 N HN 0.546 nan 8.380 nan 0.000 0.561 132 Q N -0.600 119.167 119.800 -0.055 0.000 2.849 132 Q HA 0.257 4.595 4.340 -0.004 0.000 0.289 132 Q C -1.506 174.490 176.000 -0.006 0.000 1.012 132 Q CA -1.238 54.560 55.803 -0.009 0.000 0.899 132 Q CB 1.184 29.843 28.738 -0.131 0.000 1.235 132 Q HN 0.192 nan 8.270 nan 0.000 0.457 133 P HA -0.144 nan 4.420 nan 0.000 0.220 133 P C 0.642 177.694 177.300 -0.413 0.000 1.148 133 P CA 1.238 64.171 63.100 -0.278 0.000 0.803 133 P CB 0.182 31.628 31.700 -0.424 0.000 0.782 134 Y N -2.098 118.115 120.300 -0.144 0.000 2.523 134 Y HA 0.147 4.695 4.550 -0.004 0.000 0.279 134 Y C 1.180 177.178 175.900 0.163 0.000 1.139 134 Y CA -0.245 57.740 58.100 -0.191 0.000 1.296 134 Y CB -0.573 37.751 38.460 -0.226 0.000 1.045 134 Y HN -0.165 nan 8.280 nan 0.000 0.538 135 F N 0.965 120.958 119.950 0.072 0.000 2.434 135 F HA 0.442 4.966 4.527 -0.004 0.000 0.358 135 F C 1.114 176.806 175.800 -0.180 0.000 1.136 135 F CA 0.244 58.109 58.000 -0.225 0.000 1.157 135 F CB 0.126 38.754 39.000 -0.620 0.000 1.167 135 F HN 0.209 nan 8.300 nan 0.000 0.539 136 G N 4.039 112.677 108.800 -0.269 0.000 2.143 136 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.249 136 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.249 136 G C -0.107 174.752 174.900 -0.068 0.000 0.981 136 G CA -0.024 44.955 45.100 -0.201 0.000 0.665 136 G HN 0.803 nan 8.290 nan 0.000 0.528 137 Y N 0.749 120.976 120.300 -0.123 0.000 2.650 137 Y HA 0.371 4.919 4.550 -0.004 0.000 0.331 137 Y C 1.097 177.001 175.900 0.006 0.000 1.165 137 Y CA 0.103 58.088 58.100 -0.191 0.000 1.473 137 Y CB -0.407 37.842 38.460 -0.351 0.000 1.224 137 Y HN 0.603 nan 8.280 nan 0.000 0.533 138 F N 3.826 123.500 119.950 -0.461 0.000 3.084 138 F HA -0.329 4.196 4.527 -0.004 0.000 0.286 138 F C 1.048 176.602 175.800 -0.411 0.000 0.855 138 F CA 1.107 58.788 58.000 -0.531 0.000 1.091 138 F CB -0.756 37.961 39.000 -0.472 0.000 1.177 138 F HN 0.639 nan 8.300 nan 0.000 0.542 139 R N -0.052 120.283 120.500 -0.275 0.000 2.397 139 R HA 0.364 4.701 4.340 -0.004 0.000 0.241 139 R C 1.706 177.896 176.300 -0.184 0.000 0.914 139 R CA 0.743 56.764 56.100 -0.131 0.000 1.071 139 R CB 0.377 30.622 30.300 -0.092 0.000 1.116 139 R HN 0.447 nan 8.270 nan 0.000 0.524 140 G N 3.118 111.601 108.800 -0.529 0.000 2.149 140 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.235 140 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.235 140 G C 0.078 174.800 174.900 -0.297 0.000 1.018 140 G CA 0.367 45.297 45.100 -0.284 0.000 0.728 140 G HN 0.461 nan 8.290 nan 0.000 0.508 141 R N -0.663 119.658 120.500 -0.298 0.000 2.638 141 R HA 0.262 4.599 4.340 -0.004 0.000 0.268 141 R C -0.150 176.064 176.300 -0.143 0.000 1.006 141 R CA -0.164 55.808 56.100 -0.212 0.000 1.088 141 R CB 0.412 30.627 30.300 -0.141 0.000 0.950 141 R HN 0.270 nan 8.270 nan 0.000 0.419 142 Y N 1.489 121.808 120.300 0.032 0.000 2.425 142 Y HA 0.016 4.563 4.550 -0.004 0.000 0.331 142 Y C 1.308 177.226 175.900 0.030 0.000 1.157 142 Y CA 0.114 58.239 58.100 0.040 0.000 1.372 142 Y CB 1.030 39.529 38.460 0.065 0.000 1.253 142 Y HN 0.723 nan 8.280 nan 0.000 0.536 143 T N -1.443 113.216 114.554 0.174 0.000 2.849 143 T HA 0.119 4.466 4.350 -0.004 0.000 0.284 143 T C 1.158 175.887 174.700 0.048 0.000 1.004 143 T CA -0.880 61.263 62.100 0.072 0.000 1.021 143 T CB 1.179 70.063 68.868 0.027 0.000 1.013 143 T HN 0.470 nan 8.240 nan 0.000 0.527 144 V N 1.874 121.773 119.914 -0.025 0.000 2.324 144 V HA -0.188 3.930 4.120 -0.004 0.000 0.250 144 V C 3.068 179.124 176.094 -0.065 0.000 1.060 144 V CA 2.501 64.754 62.300 -0.078 0.000 1.042 144 V CB -1.588 30.099 31.823 -0.226 0.000 0.650 144 V HN 1.096 nan 8.190 nan 0.000 0.450 145 A N -0.809 121.979 122.820 -0.053 0.000 1.933 145 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 145 A C 2.163 179.728 177.584 -0.032 0.000 1.175 145 A CA 1.983 53.997 52.037 -0.038 0.000 0.628 145 A CB -0.435 18.549 19.000 -0.025 0.000 0.814 145 A HN 0.654 nan 8.150 nan 0.000 0.444 146 E N -0.314 119.881 120.200 -0.007 0.000 2.072 146 E HA -0.082 4.265 4.350 -0.004 0.000 0.190 146 E C 1.944 178.469 176.600 -0.125 0.000 0.982 146 E CA 0.926 57.322 56.400 -0.006 0.000 0.803 146 E CB -0.230 29.548 29.700 0.131 0.000 0.755 146 E HN 0.628 nan 8.360 nan 0.000 0.453 147 L N 0.835 121.969 121.223 -0.150 0.000 2.046 147 L HA -0.236 4.102 4.340 -0.004 0.000 0.208 147 L C 2.518 179.221 176.870 -0.278 0.000 1.077 147 L CA 1.258 55.941 54.840 -0.261 0.000 0.747 147 L CB -0.373 41.603 42.059 -0.139 0.000 0.896 147 L HN 0.157 nan 8.230 nan 0.000 0.432 148 Q N -0.356 119.351 119.800 -0.156 0.000 2.124 148 Q HA -0.265 4.072 4.340 -0.004 0.000 0.202 148 Q C 2.116 178.055 176.000 -0.103 0.000 0.977 148 Q CA 1.627 57.359 55.803 -0.119 0.000 0.850 148 Q CB -0.076 28.623 28.738 -0.066 0.000 0.901 148 Q HN 0.483 nan 8.270 nan 0.000 0.429 149 E N 0.611 120.755 120.200 -0.093 0.000 2.072 149 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 149 E C 1.846 178.404 176.600 -0.069 0.000 0.985 149 E CA 0.683 57.052 56.400 -0.051 0.000 0.801 149 E CB 0.061 29.737 29.700 -0.041 0.000 0.750 149 E HN 0.319 nan 8.360 nan 0.000 0.452 150 I N 0.892 121.357 120.570 -0.175 0.000 2.163 150 I HA -0.236 3.932 4.170 -0.004 0.000 0.240 150 I C 2.643 178.610 176.117 -0.250 0.000 1.081 150 I CA 1.262 62.447 61.300 -0.192 0.000 1.353 150 I CB -0.314 37.515 38.000 -0.285 0.000 1.054 150 I HN 0.220 nan 8.210 nan 0.000 0.407 151 E N 1.235 121.112 120.200 -0.539 0.000 2.049 151 E HA -0.306 4.042 4.350 -0.004 0.000 0.198 151 E C 1.691 178.250 176.600 -0.068 0.000 1.007 151 E CA 2.064 58.195 56.400 -0.448 0.000 0.809 151 E CB 0.003 29.475 29.700 -0.380 0.000 0.749 151 E HN 0.387 nan 8.360 nan 0.000 0.450 152 D N -0.549 119.843 120.400 -0.013 0.000 2.149 152 D HA -0.181 4.457 4.640 -0.004 0.000 0.198 152 D C 1.659 177.994 176.300 0.058 0.000 0.990 152 D CA 0.959 54.986 54.000 0.046 0.000 0.839 152 D CB -0.455 40.379 40.800 0.057 0.000 0.948 152 D HN 0.316 nan 8.370 nan 0.000 0.460 153 Y N 1.373 121.658 120.300 -0.025 0.000 2.181 153 Y HA -0.153 4.394 4.550 -0.004 0.000 0.288 153 Y C 2.334 178.303 175.900 0.115 0.000 1.146 153 Y CA 1.530 59.644 58.100 0.024 0.000 1.164 153 Y CB -0.336 38.144 38.460 0.034 0.000 0.982 153 Y HN -0.046 nan 8.280 nan 0.000 0.515 154 A N 0.117 123.075 122.820 0.231 0.000 1.908 154 A HA -0.172 4.145 4.320 -0.004 0.000 0.218 154 A C 2.385 180.060 177.584 0.152 0.000 1.181 154 A CA 1.905 54.075 52.037 0.222 0.000 0.627 154 A CB -1.436 17.714 19.000 0.250 0.000 0.818 154 A HN 0.537 nan 8.150 nan 0.000 0.445 155 A N -0.099 122.764 122.820 0.073 0.000 2.019 155 A HA -0.151 4.166 4.320 -0.004 0.000 0.219 155 A C 1.628 179.164 177.584 -0.080 0.000 1.164 155 A CA 1.749 53.795 52.037 0.015 0.000 0.644 155 A CB -0.535 18.460 19.000 -0.008 0.000 0.805 155 A HN 0.460 nan 8.150 nan 0.000 0.449 156 D N -0.779 119.496 120.400 -0.209 0.000 2.218 156 D HA -0.104 4.534 4.640 -0.004 0.000 0.204 156 D C 0.730 176.652 176.300 -0.629 0.000 0.976 156 D CA 1.051 54.772 54.000 -0.464 0.000 0.853 156 D CB -0.300 40.065 40.800 -0.725 0.000 0.939 156 D HN 0.584 nan 8.370 nan 0.000 0.481 157 F N 0.519 120.346 119.950 -0.206 0.000 2.641 157 F HA 0.107 4.632 4.527 -0.004 0.000 0.302 157 F C 0.391 176.241 175.800 0.084 0.000 1.098 157 F CA -0.249 57.642 58.000 -0.183 0.000 1.318 157 F CB 0.243 39.052 39.000 -0.319 0.000 1.035 157 F HN -0.274 nan 8.300 nan 0.000 0.551 158 D N 0.667 121.157 120.400 0.149 0.000 2.837 158 D HA -0.216 4.422 4.640 -0.004 0.000 0.230 158 D C 0.109 176.521 176.300 0.188 0.000 1.152 158 D CA 0.803 54.897 54.000 0.156 0.000 0.736 158 D CB -1.139 39.757 40.800 0.160 0.000 1.084 158 D HN 0.313 nan 8.370 nan 0.000 0.429 159 M N 0.083 119.786 119.600 0.172 0.000 2.367 159 M HA 0.226 4.703 4.480 -0.004 0.000 0.339 159 M C 0.820 177.203 176.300 0.140 0.000 1.177 159 M CA -0.256 55.119 55.300 0.125 0.000 1.068 159 M CB 1.788 34.474 32.600 0.144 0.000 1.602 159 M HN -0.260 nan 8.290 nan 0.000 0.457 160 S N 1.320 117.092 115.700 0.121 0.000 2.632 160 S HA 0.541 5.009 4.470 -0.004 0.000 0.267 160 S C -1.017 173.732 174.600 0.249 0.000 1.276 160 S CA -0.488 57.803 58.200 0.151 0.000 0.998 160 S CB 0.735 63.990 63.200 0.091 0.000 0.953 160 S HN 0.473 nan 8.310 nan 0.000 0.547 161 F N 1.610 121.599 119.950 0.066 0.000 2.518 161 F HA 0.611 5.135 4.527 -0.004 0.000 0.323 161 F C -1.243 174.559 175.800 0.002 0.000 1.129 161 F CA -0.771 57.257 58.000 0.047 0.000 0.920 161 F CB 1.135 40.172 39.000 0.061 0.000 1.160 161 F HN 0.244 nan 8.300 nan 0.000 0.440 162 V N 7.576 127.090 119.914 -0.666 0.000 2.419 162 V HA 0.387 4.504 4.120 -0.004 0.000 0.287 162 V C -2.350 173.279 176.094 -0.776 0.000 1.017 162 V CA -1.821 60.163 62.300 -0.528 0.000 0.844 162 V CB 1.526 33.177 31.823 -0.287 0.000 1.011 162 V HN 0.598 nan 8.190 nan 0.000 0.429 163 P HA 0.240 nan 4.420 nan 0.000 0.271 163 P C -0.682 176.385 177.300 -0.388 0.000 1.216 163 P CA -0.294 62.465 63.100 -0.569 0.000 0.776 163 P CB 0.515 31.953 31.700 -0.437 0.000 0.881 164 C N 4.825 123.944 119.300 -0.302 0.000 2.271 164 C HA 0.606 5.064 4.460 -0.004 0.000 0.323 164 C C 0.925 175.853 174.990 -0.103 0.000 1.245 164 C CA -0.222 58.710 59.018 -0.143 0.000 1.548 164 C CB -1.541 26.207 27.740 0.014 0.000 2.214 164 C HN 0.533 nan 8.230 nan 0.000 0.477 165 I N 0.851 121.353 120.570 -0.113 0.000 3.540 165 I HA 0.703 4.870 4.170 -0.004 0.000 0.288 165 I C -0.911 175.228 176.117 0.037 0.000 1.169 165 I CA -0.629 60.623 61.300 -0.080 0.000 1.038 165 I CB 1.202 39.108 38.000 -0.158 0.000 1.338 165 I HN 0.247 nan 8.210 nan 0.000 0.507 166 Q N 1.272 121.124 119.800 0.087 0.000 2.304 166 Q HA 0.330 4.667 4.340 -0.004 0.000 0.270 166 Q C -0.497 175.599 176.000 0.159 0.000 1.035 166 Q CA -0.283 55.610 55.803 0.151 0.000 0.781 166 Q CB 2.111 30.947 28.738 0.164 0.000 1.261 166 Q HN 0.909 nan 8.270 nan 0.000 0.444 167 T N -1.108 113.551 114.554 0.175 0.000 3.132 167 T HA 0.280 4.627 4.350 -0.004 0.000 0.274 167 T C 0.697 175.578 174.700 0.301 0.000 1.011 167 T CA -0.017 62.211 62.100 0.213 0.000 0.899 167 T CB 0.308 69.292 68.868 0.193 0.000 1.089 167 T HN 0.326 nan 8.240 nan 0.000 0.543 168 L N 0.079 121.433 121.223 0.218 0.000 2.923 168 L HA 0.899 5.236 4.340 -0.004 0.000 0.161 168 L C 0.414 177.320 176.870 0.061 0.000 1.202 168 L CA 0.604 55.523 54.840 0.133 0.000 0.920 168 L CB 0.068 42.196 42.059 0.115 0.000 1.773 168 L HN 0.238 nan 8.230 nan 0.000 0.532 169 A N -2.224 120.632 122.820 0.061 0.000 2.858 169 A HA 0.583 4.900 4.320 -0.004 0.000 0.232 169 A C -0.545 177.097 177.584 0.097 0.000 1.258 169 A CA 0.168 52.205 52.037 -0.001 0.000 0.909 169 A CB 0.036 18.951 19.000 -0.141 0.000 1.491 169 A HN 0.502 nan 8.150 nan 0.000 0.472 170 H N -1.813 117.249 119.070 -0.013 0.000 2.756 170 H HA -0.120 4.434 4.556 -0.004 0.000 0.315 170 H C -0.499 174.839 175.328 0.018 0.000 1.210 170 H CA 1.135 57.184 56.048 0.002 0.000 1.150 170 H CB -1.374 28.419 29.762 0.052 0.000 1.463 170 H HN 0.426 nan 8.280 nan 0.000 0.427 171 L N 0.248 121.528 121.223 0.095 0.000 3.289 171 L HA 0.051 4.389 4.340 -0.004 0.000 0.291 171 L C 1.891 178.807 176.870 0.078 0.000 1.279 171 L CA 0.645 55.547 54.840 0.103 0.000 1.025 171 L CB 0.502 42.670 42.059 0.182 0.000 1.413 171 L HN 0.241 nan 8.230 nan 0.000 0.593 172 S N 0.168 115.882 115.700 0.024 0.000 2.402 172 S HA -0.242 4.226 4.470 -0.004 0.000 0.233 172 S C 1.968 176.551 174.600 -0.028 0.000 1.030 172 S CA 1.298 59.484 58.200 -0.023 0.000 1.003 172 S CB -0.093 63.077 63.200 -0.049 0.000 0.813 172 S HN 0.421 nan 8.310 nan 0.000 0.477 173 A N -0.066 122.758 122.820 0.007 0.000 2.067 173 A HA 0.267 4.585 4.320 -0.004 0.000 0.217 173 A C 1.795 179.477 177.584 0.163 0.000 1.156 173 A CA 0.838 52.890 52.037 0.023 0.000 0.683 173 A CB -0.682 18.325 19.000 0.012 0.000 0.808 173 A HN 0.600 nan 8.150 nan 0.000 0.455 174 F N 0.650 120.595 119.950 -0.010 0.000 2.274 174 F HA 0.003 4.528 4.527 -0.004 0.000 0.288 174 F C 2.069 177.967 175.800 0.163 0.000 1.069 174 F CA 1.450 59.516 58.000 0.110 0.000 1.343 174 F CB -0.346 38.651 39.000 -0.004 0.000 1.089 174 F HN 0.079 nan 8.300 nan 0.000 0.517 175 V N 0.347 120.207 119.914 -0.090 0.000 3.380 175 V HA -0.094 4.024 4.120 -0.004 0.000 0.268 175 V C 1.911 177.876 176.094 -0.215 0.000 1.168 175 V CA 1.461 63.610 62.300 -0.252 0.000 1.156 175 V CB -1.572 30.165 31.823 -0.142 0.000 0.785 175 V HN 0.481 nan 8.190 nan 0.000 0.487 176 K N -0.654 119.600 120.400 -0.244 0.000 2.365 176 K HA -0.079 4.239 4.320 -0.004 0.000 0.199 176 K C 0.404 176.748 176.600 -0.427 0.000 1.045 176 K CA 0.309 56.382 56.287 -0.356 0.000 0.962 176 K CB -0.320 31.899 32.500 -0.468 0.000 0.759 176 K HN 0.589 nan 8.250 nan 0.000 0.469 177 W N 2.010 123.228 121.300 -0.137 0.000 2.356 177 W HA 0.236 4.894 4.660 -0.004 0.000 0.311 177 W C 0.890 177.261 176.519 -0.247 0.000 1.328 177 W CA -0.748 56.497 57.345 -0.168 0.000 1.251 177 W CB 0.918 30.253 29.460 -0.208 0.000 1.280 177 W HN 0.138 nan 8.180 nan 0.000 0.524 178 G N 5.546 114.374 108.800 0.047 0.000 3.197 178 G HA2 0.279 4.236 3.960 -0.004 0.000 0.257 178 G HA3 0.279 4.236 3.960 -0.004 0.000 0.257 178 G C -0.303 174.557 174.900 -0.067 0.000 0.835 178 G CA -0.278 44.805 45.100 -0.028 0.000 2.001 178 G HN 0.299 nan 8.290 nan 0.000 0.625 179 I N 0.682 121.162 120.570 -0.150 0.000 2.498 179 I HA 0.186 4.354 4.170 -0.004 0.000 0.290 179 I C 1.177 177.208 176.117 -0.143 0.000 1.032 179 I CA -1.058 60.120 61.300 -0.204 0.000 1.073 179 I CB 2.166 39.880 38.000 -0.477 0.000 1.251 179 I HN 0.477 nan 8.210 nan 0.000 0.426 180 K N 4.055 124.401 120.400 -0.090 0.000 2.103 180 K HA -0.153 4.164 4.320 -0.004 0.000 0.207 180 K C 0.796 177.360 176.600 -0.061 0.000 1.048 180 K CA 1.716 57.965 56.287 -0.064 0.000 0.930 180 K CB 0.099 32.575 32.500 -0.039 0.000 0.716 180 K HN 0.408 nan 8.250 nan 0.000 0.444 181 E N 0.658 120.824 120.200 -0.058 0.000 2.347 181 E HA -0.052 4.296 4.350 -0.004 0.000 0.196 181 E C 1.665 178.244 176.600 -0.035 0.000 1.008 181 E CA 0.666 57.051 56.400 -0.025 0.000 0.852 181 E CB 0.218 29.922 29.700 0.006 0.000 0.783 181 E HN 0.197 nan 8.360 nan 0.000 0.505 182 V N 0.197 120.042 119.914 -0.115 0.000 2.581 182 V HA -0.111 4.006 4.120 -0.004 0.000 0.240 182 V C 1.951 177.932 176.094 -0.187 0.000 1.054 182 V CA 0.807 62.979 62.300 -0.213 0.000 1.076 182 V CB -0.213 31.396 31.823 -0.356 0.000 0.748 182 V HN 0.159 nan 8.190 nan 0.000 0.474 183 Q N 0.948 120.663 119.800 -0.142 0.000 2.170 183 Q HA -0.211 4.127 4.340 -0.004 0.000 0.203 183 Q C 2.157 178.114 176.000 -0.072 0.000 0.976 183 Q CA 1.678 57.416 55.803 -0.109 0.000 0.858 183 Q CB -0.389 28.296 28.738 -0.088 0.000 0.907 183 Q HN 0.921 nan 8.270 nan 0.000 0.433 184 E N 0.301 120.468 120.200 -0.055 0.000 2.401 184 E HA -0.127 4.221 4.350 -0.004 0.000 0.199 184 E C 1.417 178.005 176.600 -0.019 0.000 1.023 184 E CA 0.479 56.860 56.400 -0.030 0.000 0.859 184 E CB -0.257 29.432 29.700 -0.018 0.000 0.780 184 E HN 0.320 nan 8.360 nan 0.000 0.523 185 L N 0.497 121.704 121.223 -0.027 0.000 2.591 185 L HA 0.188 4.525 4.340 -0.004 0.000 0.228 185 L C 0.955 177.818 176.870 -0.011 0.000 1.133 185 L CA -0.083 54.754 54.840 -0.004 0.000 0.880 185 L CB -0.054 42.026 42.059 0.034 0.000 1.033 185 L HN -0.031 nan 8.230 nan 0.000 0.450 186 R N -0.024 120.460 120.500 -0.027 0.000 2.428 186 R HA 0.143 4.480 4.340 -0.004 0.000 0.294 186 R C 0.240 176.538 176.300 -0.003 0.000 1.000 186 R CA -0.507 55.578 56.100 -0.026 0.000 0.960 186 R CB 1.756 32.026 30.300 -0.049 0.000 1.076 186 R HN -0.148 nan 8.270 nan 0.000 0.475 187 D N 0.967 121.368 120.400 0.002 0.000 2.394 187 D HA 0.064 4.702 4.640 -0.004 0.000 0.237 187 D C -0.338 175.970 176.300 0.014 0.000 1.028 187 D CA 0.801 54.819 54.000 0.029 0.000 0.937 187 D CB 0.579 41.394 40.800 0.025 0.000 1.072 187 D HN 0.133 nan 8.370 nan 0.000 0.457 188 V N -0.504 119.406 119.914 -0.007 0.000 3.167 188 V HA 0.244 4.361 4.120 -0.004 0.000 0.293 188 V C -0.526 175.550 176.094 -0.030 0.000 1.379 188 V CA -0.220 62.073 62.300 -0.012 0.000 1.019 188 V CB 1.630 33.455 31.823 0.004 0.000 1.115 188 V HN 0.468 nan 8.190 nan 0.000 0.442 189 E N 2.202 122.383 120.200 -0.033 0.000 3.357 189 E HA -0.295 4.053 4.350 -0.004 0.000 0.416 189 E C -0.165 176.399 176.600 -0.060 0.000 1.565 189 E CA 1.970 58.342 56.400 -0.046 0.000 1.422 189 E CB -0.660 29.013 29.700 -0.045 0.000 1.536 189 E HN 1.096 nan 8.360 nan 0.000 0.459 190 D N 1.345 121.697 120.400 -0.079 0.000 2.388 190 D HA 0.186 4.824 4.640 -0.004 0.000 0.221 190 D C 0.264 176.529 176.300 -0.058 0.000 1.133 190 D CA 0.150 54.104 54.000 -0.076 0.000 0.831 190 D CB -0.259 40.471 40.800 -0.117 0.000 0.962 190 D HN 0.243 nan 8.370 nan 0.000 0.502 191 I N 0.918 121.454 120.570 -0.056 0.000 2.404 191 I HA 0.264 4.432 4.170 -0.004 0.000 0.293 191 I C 0.530 176.628 176.117 -0.032 0.000 0.992 191 I CA -1.069 60.200 61.300 -0.053 0.000 1.149 191 I CB 2.075 40.028 38.000 -0.079 0.000 1.315 191 I HN -0.259 nan 8.210 nan 0.000 0.446 192 L N 5.073 126.284 121.223 -0.021 0.000 2.472 192 L HA 0.185 4.523 4.340 -0.004 0.000 0.260 192 L C -0.101 176.727 176.870 -0.071 0.000 1.209 192 L CA -0.586 54.243 54.840 -0.019 0.000 0.817 192 L CB 0.527 42.592 42.059 0.011 0.000 1.106 192 L HN 0.416 nan 8.230 nan 0.000 0.479 193 L N 2.987 124.183 121.223 -0.046 0.000 2.295 193 L HA 0.336 4.674 4.340 -0.004 0.000 0.288 193 L C 0.049 176.904 176.870 -0.026 0.000 1.079 193 L CA 0.242 55.084 54.840 0.004 0.000 0.830 193 L CB 0.005 42.095 42.059 0.053 0.000 1.200 193 L HN 0.255 nan 8.230 nan 0.000 0.438 194 I N 5.569 126.108 120.570 -0.053 0.000 2.815 194 I HA 0.108 4.276 4.170 -0.004 0.000 0.291 194 I C 1.551 177.835 176.117 0.277 0.000 1.209 194 I CA 1.212 62.500 61.300 -0.020 0.000 1.431 194 I CB 0.263 38.143 38.000 -0.200 0.000 1.351 194 I HN 0.909 nan 8.210 nan 0.000 0.585 195 G N 3.981 113.023 108.800 0.404 0.000 2.184 195 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.264 195 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.264 195 G C 0.160 175.272 174.900 0.353 0.000 0.975 195 G CA 0.296 45.659 45.100 0.439 0.000 0.642 195 G HN 0.698 nan 8.290 nan 0.000 0.536 196 E N 1.085 121.401 120.200 0.192 0.000 2.194 196 E HA 0.522 4.870 4.350 -0.004 0.000 0.284 196 E C 1.412 178.078 176.600 0.111 0.000 1.035 196 E CA -0.482 55.987 56.400 0.116 0.000 0.836 196 E CB 0.565 30.289 29.700 0.040 0.000 1.070 196 E HN 0.180 nan 8.360 nan 0.000 0.401 197 E N 4.133 124.448 120.200 0.193 0.000 2.204 197 E HA -0.159 4.189 4.350 -0.004 0.000 0.195 197 E C 0.882 177.569 176.600 0.144 0.000 0.990 197 E CA 0.840 57.383 56.400 0.238 0.000 0.821 197 E CB 0.086 29.892 29.700 0.177 0.000 0.750 197 E HN 0.537 nan 8.360 nan 0.000 0.477 198 K N 0.473 120.919 120.400 0.077 0.000 2.211 198 K HA -0.033 4.285 4.320 -0.004 0.000 0.203 198 K C 2.170 178.783 176.600 0.023 0.000 1.050 198 K CA 0.527 56.846 56.287 0.053 0.000 0.945 198 K CB -0.074 32.452 32.500 0.043 0.000 0.732 198 K HN 0.033 nan 8.250 nan 0.000 0.451 199 V N 0.634 120.509 119.914 -0.065 0.000 2.379 199 V HA -0.211 3.906 4.120 -0.004 0.000 0.245 199 V C 1.870 177.851 176.094 -0.189 0.000 1.044 199 V CA 1.478 63.683 62.300 -0.158 0.000 1.036 199 V CB -0.580 31.064 31.823 -0.299 0.000 0.664 199 V HN 0.152 nan 8.190 nan 0.000 0.453 200 Y N 0.385 120.761 120.300 0.126 0.000 2.352 200 Y HA -0.126 4.422 4.550 -0.004 0.000 0.292 200 Y C 2.368 178.318 175.900 0.083 0.000 1.136 200 Y CA 0.857 59.020 58.100 0.105 0.000 1.227 200 Y CB -0.683 37.831 38.460 0.090 0.000 0.991 200 Y HN 0.305 nan 8.280 nan 0.000 0.545 201 D N -0.058 120.443 120.400 0.168 0.000 2.084 201 D HA -0.166 4.471 4.640 -0.004 0.000 0.194 201 D C 2.260 178.599 176.300 0.066 0.000 0.990 201 D CA 1.033 55.100 54.000 0.111 0.000 0.826 201 D CB -0.631 40.219 40.800 0.084 0.000 0.971 201 D HN 0.241 nan 8.370 nan 0.000 0.453 202 L N 0.984 122.232 121.223 0.041 0.000 1.990 202 L HA -0.168 4.170 4.340 -0.004 0.000 0.213 202 L C 2.210 179.067 176.870 -0.022 0.000 1.072 202 L CA 1.553 56.382 54.840 -0.018 0.000 0.755 202 L CB -0.627 41.442 42.059 0.016 0.000 0.889 202 L HN 0.027 nan 8.230 nan 0.000 0.432 203 I N -0.502 120.109 120.570 0.068 0.000 2.264 203 I HA -0.311 3.857 4.170 -0.004 0.000 0.248 203 I C 2.537 178.779 176.117 0.208 0.000 1.111 203 I CA 1.739 63.127 61.300 0.147 0.000 1.382 203 I CB -0.401 37.743 38.000 0.240 0.000 1.060 203 I HN 0.470 nan 8.210 nan 0.000 0.418 204 E N 1.089 121.391 120.200 0.170 0.000 2.153 204 E HA -0.171 4.176 4.350 -0.004 0.000 0.194 204 E C 2.276 178.885 176.600 0.015 0.000 0.988 204 E CA 1.218 57.703 56.400 0.141 0.000 0.811 204 E CB -0.191 29.605 29.700 0.160 0.000 0.746 204 E HN 0.489 nan 8.360 nan 0.000 0.466 205 G N 0.917 109.707 108.800 -0.017 0.000 2.440 205 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.218 205 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.218 205 G C 1.545 176.367 174.900 -0.131 0.000 1.154 205 G CA 1.105 46.151 45.100 -0.090 0.000 0.767 205 G HN 0.216 nan 8.290 nan 0.000 0.552 206 M N -0.502 119.016 119.600 -0.136 0.000 2.080 206 M HA 0.040 4.517 4.480 -0.004 0.000 0.260 206 M C 2.386 178.473 176.300 -0.355 0.000 1.068 206 M CA 1.321 56.524 55.300 -0.162 0.000 1.109 206 M CB -0.477 32.017 32.600 -0.175 0.000 1.342 206 M HN 0.204 nan 8.290 nan 0.000 0.405 207 F N 0.680 120.424 119.950 -0.343 0.000 2.186 207 F HA -0.175 4.350 4.527 -0.004 0.000 0.299 207 F C 2.653 178.091 175.800 -0.603 0.000 1.090 207 F CA 1.347 59.020 58.000 -0.546 0.000 1.307 207 F CB -0.494 38.168 39.000 -0.564 0.000 1.019 207 F HN 0.194 nan 8.300 nan 0.000 0.489 208 Q N -0.512 119.037 119.800 -0.419 0.000 2.096 208 Q HA -0.178 4.160 4.340 -0.004 0.000 0.204 208 Q C 2.153 178.139 176.000 -0.023 0.000 0.982 208 Q CA 2.084 57.716 55.803 -0.285 0.000 0.850 208 Q CB -0.482 28.171 28.738 -0.142 0.000 0.901 208 Q HN 0.344 nan 8.270 nan 0.000 0.422 209 T N 0.710 115.252 114.554 -0.020 0.000 2.674 209 T HA -0.113 4.235 4.350 -0.004 0.000 0.265 209 T C 1.718 176.460 174.700 0.070 0.000 1.039 209 T CA 1.076 63.221 62.100 0.076 0.000 1.150 209 T CB -0.041 68.844 68.868 0.028 0.000 0.864 209 T HN 0.180 nan 8.240 nan 0.000 0.427 210 M N 1.131 120.661 119.600 -0.116 0.000 2.374 210 M HA 0.163 4.640 4.480 -0.004 0.000 0.264 210 M C 2.631 179.063 176.300 0.220 0.000 1.067 210 M CA 0.603 55.864 55.300 -0.066 0.000 1.103 210 M CB -1.466 30.912 32.600 -0.371 0.000 1.402 210 M HN 0.274 nan 8.290 nan 0.000 0.444 211 A N -0.770 122.174 122.820 0.207 0.000 2.125 211 A HA -0.159 4.158 4.320 -0.004 0.000 0.219 211 A C 1.809 179.427 177.584 0.057 0.000 1.156 211 A CA 1.118 53.310 52.037 0.258 0.000 0.671 211 A CB -1.044 18.072 19.000 0.193 0.000 0.794 211 A HN 0.520 nan 8.150 nan 0.000 0.459 212 H N -0.704 118.393 119.070 0.044 0.000 2.547 212 H HA 0.158 4.712 4.556 -0.004 0.000 0.272 212 H C 0.472 175.746 175.328 -0.091 0.000 0.989 212 H CA 0.346 56.382 56.048 -0.021 0.000 1.214 212 H CB -0.008 29.736 29.762 -0.028 0.000 1.389 212 H HN 0.380 nan 8.280 nan 0.000 0.577 213 L N 0.103 121.364 121.223 0.063 0.000 2.468 213 L HA 0.050 4.387 4.340 -0.004 0.000 0.254 213 L C 1.827 178.630 176.870 -0.111 0.000 1.171 213 L CA -0.492 54.333 54.840 -0.025 0.000 0.809 213 L CB 0.721 42.855 42.059 0.126 0.000 1.155 213 L HN 0.189 nan 8.230 nan 0.000 0.473 214 H N -0.775 118.331 119.070 0.061 0.000 2.448 214 H HA -0.028 4.525 4.556 -0.004 0.000 0.292 214 H C 0.770 176.094 175.328 -0.006 0.000 1.035 214 H CA 0.508 56.569 56.048 0.022 0.000 1.349 214 H CB 0.228 30.004 29.762 0.022 0.000 1.425 214 H HN 0.526 nan 8.280 nan 0.000 0.539 215 T N 1.694 116.342 114.554 0.157 0.000 2.940 215 T HA 0.025 4.373 4.350 -0.004 0.000 0.309 215 T C 1.039 175.658 174.700 -0.135 0.000 1.056 215 T CA -0.152 62.002 62.100 0.089 0.000 1.137 215 T CB 0.456 69.441 68.868 0.194 0.000 0.976 215 T HN 0.184 nan 8.240 nan 0.000 0.547 216 R N 3.207 123.569 120.500 -0.230 0.000 2.662 216 R HA 0.251 4.589 4.340 -0.004 0.000 0.396 216 R C -0.178 176.041 176.300 -0.135 0.000 1.096 216 R CA -0.202 55.542 56.100 -0.594 0.000 1.081 216 R CB 0.270 30.268 30.300 -0.504 0.000 1.382 216 R HN 0.539 nan 8.270 nan 0.000 0.580 217 K N 0.973 121.421 120.400 0.079 0.000 2.345 217 K HA 0.536 4.853 4.320 -0.004 0.000 0.255 217 K C -1.256 175.447 176.600 0.172 0.000 0.934 217 K CA -0.558 55.813 56.287 0.141 0.000 0.801 217 K CB 1.639 34.169 32.500 0.050 0.000 1.137 217 K HN 0.062 nan 8.250 nan 0.000 0.424 218 I N 2.533 123.186 120.570 0.139 0.000 2.827 218 I HA 0.299 4.467 4.170 -0.004 0.000 0.298 218 I C -1.823 174.242 176.117 -0.087 0.000 1.235 218 I CA -0.801 60.490 61.300 -0.016 0.000 1.021 218 I CB 2.136 40.088 38.000 -0.079 0.000 1.259 218 I HN 0.668 nan 8.210 nan 0.000 0.427 219 N N 7.083 125.669 118.700 -0.190 0.000 2.437 219 N HA 0.328 5.066 4.740 -0.004 0.000 0.259 219 N C 0.374 175.766 175.510 -0.198 0.000 0.983 219 N CA -0.508 52.392 53.050 -0.249 0.000 0.937 219 N CB 1.328 39.576 38.487 -0.399 0.000 1.122 219 N HN 0.720 nan 8.380 nan 0.000 0.499 220 I N 0.875 121.368 120.570 -0.128 0.000 3.684 220 I HA 0.348 4.516 4.170 -0.004 0.000 0.304 220 I C 1.069 177.200 176.117 0.022 0.000 1.278 220 I CA -0.019 61.258 61.300 -0.038 0.000 1.272 220 I CB -0.339 37.696 38.000 0.059 0.000 1.029 220 I HN 0.583 nan 8.210 nan 0.000 0.458 221 G N 2.417 111.196 108.800 -0.035 0.000 2.527 221 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.262 221 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.262 221 G C 0.363 175.433 174.900 0.283 0.000 1.153 221 G CA 0.269 45.485 45.100 0.193 0.000 0.954 221 G HN 0.431 nan 8.290 nan 0.000 0.552 222 M N 0.451 120.236 119.600 0.308 0.000 3.005 222 M HA -0.123 4.354 4.480 -0.004 0.000 0.219 222 M C 0.150 176.573 176.300 0.205 0.000 0.552 222 M CA 1.261 56.688 55.300 0.211 0.000 0.818 222 M CB -2.086 30.602 32.600 0.145 0.000 2.929 222 M HN 1.009 nan 8.290 nan 0.000 0.384 223 D N 1.425 122.014 120.400 0.313 0.000 2.339 223 D HA 0.258 4.896 4.640 -0.004 0.000 0.245 223 D C 0.343 176.644 176.300 0.001 0.000 1.115 223 D CA 0.171 54.267 54.000 0.161 0.000 0.917 223 D CB 0.651 41.409 40.800 -0.071 0.000 1.192 223 D HN 0.386 nan 8.370 nan 0.000 0.428 224 E N -0.894 119.237 120.200 -0.116 0.000 2.297 224 E HA -0.197 4.151 4.350 -0.004 0.000 0.228 224 E C -0.660 175.540 176.600 -0.667 0.000 1.213 224 E CA 0.624 56.728 56.400 -0.494 0.000 0.712 224 E CB -1.464 28.028 29.700 -0.346 0.000 1.202 224 E HN 0.582 nan 8.360 nan 0.000 0.376 225 A N 0.029 122.614 122.820 -0.391 0.000 3.245 225 A HA 0.278 4.596 4.320 -0.004 0.000 0.282 225 A C 0.583 178.066 177.584 -0.169 0.000 1.417 225 A CA -0.234 51.644 52.037 -0.265 0.000 1.149 225 A CB -0.307 18.601 19.000 -0.153 0.000 1.155 225 A HN 0.441 nan 8.150 nan 0.000 0.602 226 H N 0.388 119.411 119.070 -0.079 0.000 2.352 226 H HA -0.050 4.504 4.556 -0.004 0.000 0.299 226 H C 0.835 176.138 175.328 -0.042 0.000 1.097 226 H CA 1.457 57.473 56.048 -0.054 0.000 1.311 226 H CB 0.103 29.838 29.762 -0.045 0.000 1.377 226 H HN 0.531 nan 8.280 nan 0.000 0.504 227 L N 1.319 122.581 121.223 0.064 0.000 2.791 227 L HA 0.138 4.475 4.340 -0.004 0.000 0.239 227 L C 0.140 177.007 176.870 -0.005 0.000 1.203 227 L CA -0.506 54.355 54.840 0.035 0.000 1.002 227 L CB 0.673 42.751 42.059 0.032 0.000 1.295 227 L HN 0.073 nan 8.230 nan 0.000 0.504 228 V N 1.490 121.376 119.914 -0.047 0.000 2.617 228 V HA 0.151 4.269 4.120 -0.004 0.000 0.304 228 V C 1.433 177.451 176.094 -0.126 0.000 1.040 228 V CA 1.502 63.738 62.300 -0.106 0.000 1.149 228 V CB 0.596 32.329 31.823 -0.150 0.000 0.914 228 V HN 0.756 nan 8.190 nan 0.000 0.487 229 G N 4.511 113.212 108.800 -0.165 0.000 2.179 229 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.260 229 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.260 229 G C 0.387 175.340 174.900 0.087 0.000 0.977 229 G CA 0.470 45.459 45.100 -0.185 0.000 0.641 229 G HN 0.871 nan 8.290 nan 0.000 0.533 230 L N 0.087 121.365 121.223 0.091 0.000 2.766 230 L HA 0.451 4.789 4.340 -0.004 0.000 0.242 230 L C 1.941 178.878 176.870 0.113 0.000 1.136 230 L CA 0.489 55.408 54.840 0.132 0.000 0.933 230 L CB 0.287 42.412 42.059 0.110 0.000 1.241 230 L HN 0.324 nan 8.230 nan 0.000 0.522 231 G N -0.251 108.614 108.800 0.108 0.000 3.441 231 G HA2 0.126 4.083 3.960 -0.004 0.000 0.195 231 G HA3 0.126 4.083 3.960 -0.004 0.000 0.195 231 G C 0.950 175.900 174.900 0.084 0.000 1.633 231 G CA -0.265 44.881 45.100 0.076 0.000 0.895 231 G HN -0.050 nan 8.290 nan 0.000 0.654 232 R N -1.141 119.398 120.500 0.065 0.000 2.152 232 R HA -0.066 4.272 4.340 -0.004 0.000 0.232 232 R C 2.179 178.513 176.300 0.057 0.000 1.117 232 R CA 1.123 57.246 56.100 0.038 0.000 0.981 232 R CB -0.432 29.878 30.300 0.016 0.000 0.870 232 R HN 0.514 nan 8.270 nan 0.000 0.451 233 Y N 1.155 121.481 120.300 0.043 0.000 2.128 233 Y HA -0.272 4.276 4.550 -0.004 0.000 0.284 233 Y C 2.110 178.090 175.900 0.133 0.000 1.154 233 Y CA 1.618 59.793 58.100 0.126 0.000 1.149 233 Y CB -0.193 38.327 38.460 0.099 0.000 0.976 233 Y HN 0.020 nan 8.280 nan 0.000 0.505 234 L N 0.308 121.688 121.223 0.263 0.000 2.083 234 L HA -0.180 4.157 4.340 -0.004 0.000 0.209 234 L C 2.059 178.962 176.870 0.056 0.000 1.083 234 L CA 1.731 56.689 54.840 0.196 0.000 0.752 234 L CB -0.734 41.447 42.059 0.203 0.000 0.899 234 L HN 0.351 nan 8.230 nan 0.000 0.433 235 I N -0.725 119.850 120.570 0.008 0.000 2.315 235 I HA -0.280 3.887 4.170 -0.004 0.000 0.248 235 I C 2.319 178.360 176.117 -0.127 0.000 1.117 235 I CA 1.304 62.580 61.300 -0.040 0.000 1.404 235 I CB -0.337 37.642 38.000 -0.036 0.000 1.071 235 I HN 0.262 nan 8.210 nan 0.000 0.419 236 K N -0.501 119.747 120.400 -0.254 0.000 2.116 236 K HA -0.029 4.288 4.320 -0.004 0.000 0.203 236 K C 1.523 177.761 176.600 -0.604 0.000 1.052 236 K CA 0.928 56.913 56.287 -0.503 0.000 0.952 236 K CB 0.092 32.123 32.500 -0.783 0.000 0.729 236 K HN 0.423 nan 8.250 nan 0.000 0.446 237 H N -1.111 117.813 119.070 -0.244 0.000 3.170 237 H HA 0.209 4.762 4.556 -0.004 0.000 0.264 237 H C 0.841 176.139 175.328 -0.050 0.000 1.113 237 H CA 0.572 56.495 56.048 -0.208 0.000 1.194 237 H CB 1.157 30.650 29.762 -0.449 0.000 1.553 237 H HN 0.305 nan 8.280 nan 0.000 0.538 238 G N 1.668 110.524 108.800 0.093 0.000 2.782 238 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.228 238 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.228 238 G C -0.661 174.388 174.900 0.248 0.000 1.372 238 G CA -0.338 44.855 45.100 0.155 0.000 0.862 238 G HN 0.255 nan 8.290 nan 0.000 0.547 239 F N 1.826 121.840 119.950 0.107 0.000 2.504 239 F HA 0.568 5.093 4.527 -0.003 0.000 0.369 239 F C 0.732 176.603 175.800 0.119 0.000 1.082 239 F CA 0.033 58.100 58.000 0.112 0.000 1.216 239 F CB 0.765 39.807 39.000 0.070 0.000 1.108 239 F HN 0.554 nan 8.300 nan 0.000 0.554 240 Q N 3.555 123.074 119.800 -0.469 0.000 2.552 240 Q HA 0.204 4.542 4.340 -0.004 0.000 0.289 240 Q C -0.889 174.766 176.000 -0.575 0.000 1.097 240 Q CA -1.176 54.424 55.803 -0.338 0.000 0.812 240 Q CB 1.165 29.866 28.738 -0.063 0.000 1.460 240 Q HN 0.587 nan 8.270 nan 0.000 0.452 241 N N 1.171 119.706 118.700 -0.276 0.000 2.416 241 N HA -0.004 4.734 4.740 -0.004 0.000 0.271 241 N C 0.380 175.768 175.510 -0.203 0.000 1.245 241 N CA 0.433 53.362 53.050 -0.202 0.000 0.940 241 N CB 0.430 38.874 38.487 -0.071 0.000 1.175 241 N HN 0.422 nan 8.380 nan 0.000 0.483 242 R N 1.683 122.046 120.500 -0.229 0.000 2.153 242 R HA 0.043 4.381 4.340 -0.004 0.000 0.218 242 R C 1.844 178.064 176.300 -0.133 0.000 1.072 242 R CA 0.701 56.678 56.100 -0.205 0.000 0.990 242 R CB 0.127 30.316 30.300 -0.184 0.000 0.889 242 R HN 0.459 nan 8.270 nan 0.000 0.452 243 S N 1.249 116.902 115.700 -0.078 0.000 2.368 243 S HA -0.067 4.401 4.470 -0.004 0.000 0.225 243 S C 1.882 176.456 174.600 -0.043 0.000 1.030 243 S CA 1.012 59.194 58.200 -0.031 0.000 0.999 243 S CB -0.117 63.089 63.200 0.010 0.000 0.844 243 S HN 0.217 nan 8.310 nan 0.000 0.459 244 L N 0.653 121.846 121.223 -0.051 0.000 2.093 244 L HA -0.087 4.251 4.340 -0.004 0.000 0.208 244 L C 2.373 179.188 176.870 -0.091 0.000 1.085 244 L CA 0.658 55.468 54.840 -0.049 0.000 0.755 244 L CB -0.504 41.573 42.059 0.029 0.000 0.904 244 L HN 0.281 nan 8.230 nan 0.000 0.435 245 L N -0.539 120.616 121.223 -0.114 0.000 2.042 245 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 245 L C 2.562 179.362 176.870 -0.117 0.000 1.076 245 L CA 1.820 56.571 54.840 -0.149 0.000 0.749 245 L CB -0.418 41.468 42.059 -0.287 0.000 0.893 245 L HN 0.166 nan 8.230 nan 0.000 0.432 246 M N -1.507 118.021 119.600 -0.120 0.000 2.108 246 M HA -0.274 4.204 4.480 -0.004 0.000 0.261 246 M C 2.479 178.757 176.300 -0.038 0.000 1.066 246 M CA 1.734 56.985 55.300 -0.081 0.000 1.107 246 M CB -1.752 30.757 32.600 -0.151 0.000 1.356 246 M HN 0.403 nan 8.290 nan 0.000 0.406 247 C N -0.260 118.952 119.300 -0.147 0.000 2.429 247 C HA -0.161 4.296 4.460 -0.004 0.000 0.277 247 C C 2.849 177.617 174.990 -0.370 0.000 1.262 247 C CA 0.906 59.680 59.018 -0.406 0.000 1.733 247 C CB -1.082 26.021 27.740 -1.062 0.000 2.010 247 C HN 0.603 nan 8.230 nan 0.000 0.483 248 Q N 0.033 119.717 119.800 -0.193 0.000 2.050 248 Q HA -0.273 4.064 4.340 -0.004 0.000 0.202 248 Q C 2.108 178.162 176.000 0.091 0.000 0.980 248 Q CA 2.142 57.971 55.803 0.043 0.000 0.840 248 Q CB -0.320 28.473 28.738 0.092 0.000 0.898 248 Q HN 0.830 nan 8.270 nan 0.000 0.424 249 H N 0.104 119.184 119.070 0.017 0.000 2.321 249 H HA -0.160 4.393 4.556 -0.004 0.000 0.300 249 H C 1.890 177.271 175.328 0.088 0.000 1.087 249 H CA 1.762 57.871 56.048 0.101 0.000 1.319 249 H CB -0.382 29.433 29.762 0.088 0.000 1.379 249 H HN 0.307 nan 8.280 nan 0.000 0.501 250 L N 1.048 122.289 121.223 0.029 0.000 1.997 250 L HA -0.210 4.127 4.340 -0.004 0.000 0.216 250 L C 2.349 179.205 176.870 -0.024 0.000 1.074 250 L CA 2.595 57.433 54.840 -0.003 0.000 0.763 250 L CB -1.017 41.090 42.059 0.079 0.000 0.890 250 L HN 0.559 nan 8.230 nan 0.000 0.434 251 E N -1.253 118.949 120.200 0.004 0.000 2.077 251 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 251 E C 2.218 178.789 176.600 -0.048 0.000 0.989 251 E CA 0.705 57.123 56.400 0.030 0.000 0.800 251 E CB -0.018 29.770 29.700 0.146 0.000 0.746 251 E HN 0.368 nan 8.360 nan 0.000 0.452 252 R N 0.249 120.682 120.500 -0.111 0.000 2.091 252 R HA -0.120 4.218 4.340 -0.004 0.000 0.238 252 R C 2.395 178.576 176.300 -0.199 0.000 1.136 252 R CA 1.111 57.062 56.100 -0.249 0.000 0.959 252 R CB -0.901 29.068 30.300 -0.551 0.000 0.856 252 R HN 0.213 nan 8.270 nan 0.000 0.437 253 V N 1.506 121.324 119.914 -0.160 0.000 2.379 253 V HA -0.169 3.949 4.120 -0.004 0.000 0.245 253 V C 2.491 178.506 176.094 -0.132 0.000 1.044 253 V CA 1.321 63.559 62.300 -0.104 0.000 1.036 253 V CB -0.432 31.335 31.823 -0.094 0.000 0.664 253 V HN 0.190 nan 8.190 nan 0.000 0.453 254 L N -0.231 120.941 121.223 -0.085 0.000 2.083 254 L HA -0.169 4.168 4.340 -0.004 0.000 0.209 254 L C 2.323 179.132 176.870 -0.102 0.000 1.083 254 L CA 1.390 56.190 54.840 -0.066 0.000 0.752 254 L CB -0.725 41.329 42.059 -0.009 0.000 0.899 254 L HN 0.332 nan 8.230 nan 0.000 0.433 255 D N 0.327 120.664 120.400 -0.105 0.000 2.144 255 D HA -0.138 4.500 4.640 -0.004 0.000 0.199 255 D C 2.277 178.491 176.300 -0.142 0.000 0.984 255 D CA 1.238 55.174 54.000 -0.106 0.000 0.834 255 D CB -0.055 40.686 40.800 -0.098 0.000 0.955 255 D HN 0.309 nan 8.370 nan 0.000 0.465 256 I N 1.202 121.658 120.570 -0.190 0.000 2.179 256 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 256 I C 2.501 178.377 176.117 -0.402 0.000 1.088 256 I CA 1.043 62.208 61.300 -0.226 0.000 1.357 256 I CB -0.246 37.620 38.000 -0.224 0.000 1.051 256 I HN -0.083 nan 8.210 nan 0.000 0.409 257 A N 0.568 122.983 122.820 -0.676 0.000 1.908 257 A HA -0.265 4.052 4.320 -0.004 0.000 0.218 257 A C 1.942 179.485 177.584 -0.068 0.000 1.181 257 A CA 2.236 53.911 52.037 -0.602 0.000 0.627 257 A CB -0.647 18.169 19.000 -0.307 0.000 0.818 257 A HN 0.374 nan 8.150 nan 0.000 0.445 258 D N -0.568 119.787 120.400 -0.075 0.000 2.117 258 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 258 D C 1.854 178.121 176.300 -0.054 0.000 0.987 258 D CA 1.509 55.492 54.000 -0.027 0.000 0.829 258 D CB -0.299 40.474 40.800 -0.044 0.000 0.961 258 D HN 0.618 nan 8.370 nan 0.000 0.460 259 K N -0.214 120.111 120.400 -0.125 0.000 2.152 259 K HA -0.179 4.138 4.320 -0.004 0.000 0.206 259 K C 1.141 177.497 176.600 -0.407 0.000 1.048 259 K CA 1.147 57.266 56.287 -0.280 0.000 0.933 259 K CB -0.070 32.207 32.500 -0.371 0.000 0.721 259 K HN 0.209 nan 8.250 nan 0.000 0.447 260 Y N -0.812 119.516 120.300 0.046 0.000 2.485 260 Y HA 0.239 4.787 4.550 -0.004 0.000 0.260 260 Y C 1.197 177.195 175.900 0.165 0.000 1.173 260 Y CA 0.270 58.469 58.100 0.166 0.000 1.252 260 Y CB 1.138 39.796 38.460 0.330 0.000 1.123 260 Y HN 0.294 nan 8.280 nan 0.000 0.524 261 G N -0.309 108.585 108.800 0.157 0.000 2.143 261 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.249 261 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.249 261 G C -0.107 174.785 174.900 -0.013 0.000 0.981 261 G CA -0.416 44.703 45.100 0.031 0.000 0.665 261 G HN 0.206 nan 8.290 nan 0.000 0.528 262 F N 1.389 121.401 119.950 0.103 0.000 2.384 262 F HA 0.480 5.005 4.527 -0.004 0.000 0.338 262 F C 0.839 176.688 175.800 0.082 0.000 1.103 262 F CA -0.623 57.455 58.000 0.129 0.000 1.157 262 F CB 0.898 40.058 39.000 0.267 0.000 1.167 262 F HN -0.026 nan 8.300 nan 0.000 0.529 263 N N 2.098 120.938 118.700 0.234 0.000 2.399 263 N HA 0.439 5.176 4.740 -0.004 0.000 0.295 263 N C -1.401 174.217 175.510 0.180 0.000 1.048 263 N CA -0.305 52.841 53.050 0.160 0.000 0.886 263 N CB 1.755 40.294 38.487 0.087 0.000 1.185 263 N HN 0.418 nan 8.380 nan 0.000 0.487 264 C N 0.729 120.109 119.300 0.133 0.000 2.529 264 C HA 0.498 4.956 4.460 -0.004 0.000 0.329 264 C C 0.035 175.057 174.990 0.054 0.000 1.194 264 C CA -0.759 58.323 59.018 0.107 0.000 1.779 264 C CB 1.625 29.437 27.740 0.119 0.000 2.322 264 C HN 0.587 nan 8.230 nan 0.000 0.500 265 Q N 1.868 121.666 119.800 -0.003 0.000 2.387 265 Q HA 0.838 5.176 4.340 -0.004 0.000 0.273 265 Q C -0.840 175.100 176.000 -0.101 0.000 1.089 265 Q CA -0.493 55.283 55.803 -0.046 0.000 0.824 265 Q CB 2.340 31.006 28.738 -0.120 0.000 1.367 265 Q HN 0.849 nan 8.270 nan 0.000 0.443 266 M N -1.270 118.289 119.600 -0.068 0.000 2.531 266 M HA 0.542 5.019 4.480 -0.004 0.000 0.286 266 M C -1.909 174.402 176.300 0.020 0.000 1.232 266 M CA -0.852 54.403 55.300 -0.076 0.000 0.877 266 M CB 1.821 34.485 32.600 0.107 0.000 1.726 266 M HN 0.573 nan 8.290 nan 0.000 0.463 267 W N 1.384 122.820 121.300 0.227 0.000 2.190 267 W HA 0.362 5.020 4.660 -0.004 0.000 0.330 267 W C 1.335 178.079 176.519 0.374 0.000 1.299 267 W CA -0.115 57.428 57.345 0.330 0.000 1.215 267 W CB 0.724 30.330 29.460 0.244 0.000 1.147 267 W HN 0.880 nan 8.180 nan 0.000 0.563 268 S N -0.213 115.938 115.700 0.752 0.000 2.548 268 S HA -0.161 4.306 4.470 -0.004 0.000 0.215 268 S C 1.274 176.203 174.600 0.548 0.000 0.976 268 S CA 0.669 59.301 58.200 0.720 0.000 0.908 268 S CB -0.286 63.491 63.200 0.961 0.000 0.781 268 S HN 0.655 nan 8.310 nan 0.000 0.519 269 D N 1.904 122.405 120.400 0.168 0.000 2.178 269 D HA -0.163 4.475 4.640 -0.004 0.000 0.201 269 D C 1.747 178.023 176.300 -0.039 0.000 0.980 269 D CA 0.849 54.582 54.000 -0.446 0.000 0.842 269 D CB -0.333 39.942 40.800 -0.874 0.000 0.948 269 D HN 0.307 nan 8.370 nan 0.000 0.472 270 M N -0.004 119.558 119.600 -0.063 0.000 2.229 270 M HA 0.006 4.484 4.480 -0.004 0.000 0.264 270 M C 2.118 178.310 176.300 -0.179 0.000 1.063 270 M CA 0.688 55.896 55.300 -0.154 0.000 1.114 270 M CB -1.088 31.345 32.600 -0.278 0.000 1.387 270 M HN 0.030 nan 8.290 nan 0.000 0.420 271 F N -0.523 119.435 119.950 0.013 0.000 2.134 271 F HA -0.217 4.307 4.527 -0.004 0.000 0.299 271 F C 2.072 177.722 175.800 -0.251 0.000 1.097 271 F CA 1.147 59.043 58.000 -0.173 0.000 1.264 271 F CB -0.737 38.076 39.000 -0.312 0.000 1.001 271 F HN 0.003 nan 8.300 nan 0.000 0.479 272 F N 0.478 120.535 119.950 0.178 0.000 2.163 272 F HA -0.106 4.419 4.527 -0.004 0.000 0.297 272 F C 2.191 178.041 175.800 0.083 0.000 1.094 272 F CA 1.177 59.251 58.000 0.124 0.000 1.290 272 F CB -0.718 38.397 39.000 0.192 0.000 1.017 272 F HN -0.228 nan 8.300 nan 0.000 0.483 273 K N 0.362 120.898 120.400 0.227 0.000 2.097 273 K HA -0.117 4.201 4.320 -0.004 0.000 0.206 273 K C 1.920 178.566 176.600 0.077 0.000 1.049 273 K CA 1.235 57.599 56.287 0.128 0.000 0.933 273 K CB -0.428 32.133 32.500 0.103 0.000 0.717 273 K HN 0.293 nan 8.250 nan 0.000 0.442 274 L N 0.139 121.391 121.223 0.048 0.000 2.395 274 L HA -0.013 4.324 4.340 -0.004 0.000 0.218 274 L C 2.012 178.903 176.870 0.034 0.000 1.130 274 L CA 0.728 55.583 54.840 0.025 0.000 0.826 274 L CB -0.021 42.030 42.059 -0.013 0.000 0.941 274 L HN 0.218 nan 8.230 nan 0.000 0.451 275 M N -1.462 118.162 119.600 0.039 0.000 2.313 275 M HA 0.124 4.601 4.480 -0.004 0.000 0.273 275 M C 0.624 176.953 176.300 0.048 0.000 1.049 275 M CA -0.088 55.230 55.300 0.030 0.000 1.004 275 M CB 0.618 33.215 32.600 -0.005 0.000 1.461 275 M HN 0.130 nan 8.290 nan 0.000 0.514 276 S N -0.011 115.732 115.700 0.071 0.000 2.617 276 S HA 0.618 5.086 4.470 -0.004 0.000 0.283 276 S C 1.024 175.653 174.600 0.049 0.000 1.189 276 S CA -0.410 57.833 58.200 0.071 0.000 1.036 276 S CB 1.966 65.226 63.200 0.099 0.000 1.014 276 S HN 0.246 nan 8.310 nan 0.000 0.522 277 A N 1.233 124.076 122.820 0.038 0.000 2.067 277 A HA -0.014 4.304 4.320 -0.004 0.000 0.219 277 A C 1.391 178.986 177.584 0.018 0.000 1.158 277 A CA 1.389 53.442 52.037 0.026 0.000 0.661 277 A CB -0.650 18.362 19.000 0.020 0.000 0.801 277 A HN 0.944 nan 8.150 nan 0.000 0.452 278 D N -3.056 117.354 120.400 0.016 0.000 2.479 278 D HA 0.301 4.939 4.640 -0.004 0.000 0.218 278 D C 0.931 177.232 176.300 0.001 0.000 1.177 278 D CA 0.485 54.487 54.000 0.003 0.000 0.830 278 D CB -0.634 40.163 40.800 -0.006 0.000 1.014 278 D HN 0.684 nan 8.370 nan 0.000 0.503 279 G N 0.523 109.335 108.800 0.019 0.000 2.176 279 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.252 279 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.252 279 G C -0.104 174.808 174.900 0.021 0.000 1.024 279 G CA -0.003 45.108 45.100 0.017 0.000 0.755 279 G HN 0.361 nan 8.290 nan 0.000 0.507 280 Q N -1.500 118.328 119.800 0.048 0.000 2.241 280 Q HA 0.474 4.811 4.340 -0.004 0.000 0.262 280 Q C 0.885 176.976 176.000 0.152 0.000 1.014 280 Q CA -0.875 54.966 55.803 0.062 0.000 0.885 280 Q CB 1.086 29.838 28.738 0.023 0.000 1.311 280 Q HN 0.369 nan 8.270 nan 0.000 0.461 281 Y N 0.422 120.698 120.300 -0.039 0.000 2.206 281 Y HA -0.102 4.445 4.550 -0.004 0.000 0.292 281 Y C 0.742 176.516 175.900 -0.211 0.000 1.123 281 Y CA 0.426 58.470 58.100 -0.093 0.000 1.142 281 Y CB 0.737 39.078 38.460 -0.200 0.000 1.006 281 Y HN 0.558 nan 8.280 nan 0.000 0.518 282 D N 1.981 122.288 120.400 -0.156 0.000 2.688 282 D HA 0.085 4.723 4.640 -0.004 0.000 0.228 282 D C -0.957 175.250 176.300 -0.155 0.000 1.116 282 D CA 0.303 54.135 54.000 -0.280 0.000 1.023 282 D CB -0.391 40.275 40.800 -0.223 0.000 1.100 282 D HN 0.125 nan 8.370 nan 0.000 0.487 283 R N 1.420 121.846 120.500 -0.123 0.000 2.604 283 R HA 0.201 4.539 4.340 -0.004 0.000 0.281 283 R C -1.129 175.207 176.300 0.060 0.000 1.020 283 R CA -0.806 55.293 56.100 -0.000 0.000 0.899 283 R CB 1.445 31.794 30.300 0.081 0.000 1.205 283 R HN 0.140 nan 8.270 nan 0.000 0.450 284 D N 2.421 122.852 120.400 0.051 0.000 2.316 284 D HA 0.223 4.860 4.640 -0.004 0.000 0.245 284 D C -0.278 176.081 176.300 0.099 0.000 1.171 284 D CA -0.211 53.840 54.000 0.085 0.000 0.856 284 D CB 0.943 41.771 40.800 0.047 0.000 1.090 284 D HN 0.294 nan 8.370 nan 0.000 0.476 285 V N 1.329 121.320 119.914 0.129 0.000 2.630 285 V HA 0.558 4.675 4.120 -0.004 0.000 0.305 285 V C 0.031 176.145 176.094 0.033 0.000 1.046 285 V CA -0.980 61.366 62.300 0.076 0.000 0.934 285 V CB 1.725 33.586 31.823 0.064 0.000 1.003 285 V HN 0.497 nan 8.190 nan 0.000 0.451 286 E N 3.097 123.311 120.200 0.023 0.000 2.227 286 E HA 0.517 4.865 4.350 -0.004 0.000 0.282 286 E C -1.008 175.590 176.600 -0.003 0.000 1.015 286 E CA -0.662 55.745 56.400 0.012 0.000 0.823 286 E CB 1.280 30.989 29.700 0.017 0.000 1.081 286 E HN 0.778 nan 8.360 nan 0.000 0.396 287 I N 6.442 127.003 120.570 -0.014 0.000 2.321 287 I HA 0.271 4.439 4.170 -0.004 0.000 0.291 287 I C -2.020 174.093 176.117 -0.006 0.000 0.998 287 I CA -2.409 58.877 61.300 -0.025 0.000 1.227 287 I CB 1.330 39.297 38.000 -0.055 0.000 1.368 287 I HN 0.410 nan 8.210 nan 0.000 0.466 288 P HA 0.002 nan 4.420 nan 0.000 0.266 288 P C 0.473 177.782 177.300 0.015 0.000 1.195 288 P CA 0.004 63.112 63.100 0.013 0.000 0.768 288 P CB 0.812 32.524 31.700 0.020 0.000 0.838 289 E N 2.212 122.422 120.200 0.016 0.000 2.085 289 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 289 E C 1.654 178.269 176.600 0.026 0.000 0.994 289 E CA 1.659 58.069 56.400 0.016 0.000 0.801 289 E CB -0.305 29.404 29.700 0.014 0.000 0.743 289 E HN 0.613 nan 8.360 nan 0.000 0.453 290 E N -1.226 118.994 120.200 0.033 0.000 2.110 290 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 290 E C 1.566 178.218 176.600 0.087 0.000 0.988 290 E CA 1.674 58.104 56.400 0.051 0.000 0.804 290 E CB -0.012 29.719 29.700 0.051 0.000 0.745 290 E HN 0.241 nan 8.360 nan 0.000 0.458 291 T N 0.234 114.828 114.554 0.067 0.000 2.851 291 T HA -0.103 4.244 4.350 -0.004 0.000 0.262 291 T C 1.719 176.446 174.700 0.044 0.000 1.043 291 T CA 1.082 63.222 62.100 0.067 0.000 1.140 291 T CB -0.244 68.640 68.868 0.026 0.000 0.872 291 T HN 0.101 nan 8.240 nan 0.000 0.446 292 R N 1.635 122.144 120.500 0.016 0.000 2.112 292 R HA -0.122 4.216 4.340 -0.004 0.000 0.242 292 R C 2.114 178.424 176.300 0.017 0.000 1.137 292 R CA 1.862 57.959 56.100 -0.004 0.000 0.944 292 R CB -1.289 29.010 30.300 -0.002 0.000 0.857 292 R HN 0.262 nan 8.270 nan 0.000 0.435 293 V N -0.016 119.921 119.914 0.038 0.000 2.343 293 V HA -0.245 3.873 4.120 -0.004 0.000 0.247 293 V C 2.127 178.269 176.094 0.080 0.000 1.051 293 V CA 2.097 64.420 62.300 0.037 0.000 1.036 293 V CB -0.727 31.106 31.823 0.017 0.000 0.654 293 V HN 0.430 nan 8.190 nan 0.000 0.451 294 Y N -0.199 120.086 120.300 -0.025 0.000 2.145 294 Y HA -0.217 4.330 4.550 -0.004 0.000 0.286 294 Y C 2.467 178.344 175.900 -0.039 0.000 1.145 294 Y CA 1.345 59.433 58.100 -0.020 0.000 1.148 294 Y CB 0.053 38.509 38.460 -0.006 0.000 0.981 294 Y HN 0.131 nan 8.280 nan 0.000 0.507 295 L N 0.037 121.323 121.223 0.105 0.000 2.042 295 L HA -0.285 4.053 4.340 -0.004 0.000 0.210 295 L C 2.017 178.873 176.870 -0.023 0.000 1.076 295 L CA 1.861 56.665 54.840 -0.060 0.000 0.749 295 L CB -0.552 41.382 42.059 -0.208 0.000 0.893 295 L HN 0.292 nan 8.230 nan 0.000 0.432 296 D N -0.313 120.088 120.400 0.002 0.000 2.182 296 D HA -0.255 4.382 4.640 -0.004 0.000 0.201 296 D C 2.290 178.604 176.300 0.023 0.000 0.986 296 D CA 1.147 55.150 54.000 0.005 0.000 0.847 296 D CB 0.111 40.916 40.800 0.008 0.000 0.942 296 D HN 0.087 nan 8.370 nan 0.000 0.467 297 R N -0.429 120.100 120.500 0.048 0.000 2.073 297 R HA 0.036 4.374 4.340 -0.004 0.000 0.229 297 R C 2.136 178.475 176.300 0.064 0.000 1.120 297 R CA 0.746 56.876 56.100 0.050 0.000 0.967 297 R CB -0.109 30.219 30.300 0.046 0.000 0.862 297 R HN 0.247 nan 8.270 nan 0.000 0.436 298 L N 1.062 122.337 121.223 0.086 0.000 2.313 298 L HA -0.035 4.303 4.340 -0.004 0.000 0.214 298 L C 1.959 178.852 176.870 0.038 0.000 1.119 298 L CA 0.934 55.818 54.840 0.073 0.000 0.809 298 L CB -0.198 41.909 42.059 0.080 0.000 0.933 298 L HN 0.209 nan 8.230 nan 0.000 0.449 299 K N -0.630 119.778 120.400 0.013 0.000 2.439 299 K HA -0.093 4.224 4.320 -0.004 0.000 0.197 299 K C 1.481 178.107 176.600 0.044 0.000 1.041 299 K CA 0.808 57.106 56.287 0.018 0.000 0.970 299 K CB -0.164 32.334 32.500 -0.003 0.000 0.773 299 K HN 0.095 nan 8.250 nan 0.000 0.479 300 E N 1.152 121.376 120.200 0.041 0.000 2.347 300 E HA -0.066 4.282 4.350 -0.004 0.000 0.196 300 E C 1.121 177.749 176.600 0.046 0.000 1.008 300 E CA 0.772 57.198 56.400 0.042 0.000 0.852 300 E CB 0.098 29.819 29.700 0.034 0.000 0.783 300 E HN 0.454 nan 8.360 nan 0.000 0.505 301 R N -0.239 120.291 120.500 0.050 0.000 2.509 301 R HA 0.256 4.594 4.340 -0.004 0.000 0.297 301 R C -0.149 176.189 176.300 0.063 0.000 0.951 301 R CA -0.043 56.089 56.100 0.052 0.000 1.103 301 R CB 1.727 32.054 30.300 0.046 0.000 1.283 301 R HN -0.142 nan 8.270 nan 0.000 0.534 302 V N 0.247 120.203 119.914 0.071 0.000 3.048 302 V HA 0.333 4.450 4.120 -0.004 0.000 0.303 302 V C -1.209 174.942 176.094 0.095 0.000 1.214 302 V CA -0.508 61.843 62.300 0.084 0.000 0.984 302 V CB 2.608 34.489 31.823 0.097 0.000 1.054 302 V HN 0.006 nan 8.190 nan 0.000 0.430 303 T N 7.136 121.747 114.554 0.096 0.000 2.771 303 T HA 0.551 4.899 4.350 -0.004 0.000 0.291 303 T C -0.232 174.557 174.700 0.147 0.000 0.954 303 T CA -0.104 62.065 62.100 0.116 0.000 1.045 303 T CB 0.613 69.535 68.868 0.091 0.000 0.917 303 T HN 0.502 nan 8.240 nan 0.000 0.484 304 L N 3.507 124.857 121.223 0.213 0.000 2.305 304 L HA 0.479 4.817 4.340 -0.004 0.000 0.281 304 L C -0.196 176.869 176.870 0.326 0.000 1.085 304 L CA -0.907 54.119 54.840 0.309 0.000 0.813 304 L CB 1.027 43.323 42.059 0.396 0.000 1.157 304 L HN 0.317 nan 8.230 nan 0.000 0.436 305 V N 3.335 123.463 119.914 0.357 0.000 2.347 305 V HA 0.128 4.246 4.120 -0.004 0.000 0.280 305 V C -0.485 175.950 176.094 0.567 0.000 1.021 305 V CA -0.646 61.883 62.300 0.382 0.000 0.847 305 V CB 1.033 33.015 31.823 0.264 0.000 0.990 305 V HN 0.435 nan 8.190 nan 0.000 0.444 306 Y N 7.438 127.867 120.300 0.214 0.000 2.486 306 Y HA 0.371 4.918 4.550 -0.004 0.000 0.348 306 Y C -0.162 175.770 175.900 0.052 0.000 1.000 306 Y CA -1.944 56.154 58.100 -0.003 0.000 1.253 306 Y CB 0.461 38.567 38.460 -0.591 0.000 1.140 306 Y HN 0.728 nan 8.280 nan 0.000 0.526 307 W N 7.160 128.450 121.300 -0.017 0.000 2.433 307 W HA 0.600 5.258 4.660 -0.004 0.000 0.315 307 W C -1.422 174.714 176.519 -0.638 0.000 1.087 307 W CA -0.959 56.143 57.345 -0.406 0.000 1.205 307 W CB 1.525 30.882 29.460 -0.171 0.000 1.288 307 W HN 0.528 nan 8.180 nan 0.000 0.504 308 D N 3.676 123.657 120.400 -0.698 0.000 2.738 308 D HA 0.151 4.789 4.640 -0.004 0.000 0.218 308 D C -1.064 175.180 176.300 -0.093 0.000 1.345 308 D CA -0.416 53.353 54.000 -0.384 0.000 0.943 308 D CB 0.920 41.657 40.800 -0.104 0.000 1.514 308 D HN 0.318 nan 8.370 nan 0.000 0.585 309 Y N 2.302 122.599 120.300 -0.004 0.000 2.531 309 Y HA 0.246 4.793 4.550 -0.004 0.000 0.249 309 Y C 0.662 176.774 175.900 0.353 0.000 1.168 309 Y CA -0.245 57.913 58.100 0.096 0.000 1.226 309 Y CB -0.078 38.335 38.460 -0.079 0.000 1.177 309 Y HN 0.354 nan 8.280 nan 0.000 0.527 310 Y N -1.438 119.323 120.300 0.769 0.000 2.585 310 Y HA 0.236 4.784 4.550 -0.003 0.000 0.272 310 Y C 0.825 176.991 175.900 0.443 0.000 1.119 310 Y CA -0.859 57.661 58.100 0.702 0.000 1.255 310 Y CB 0.069 38.850 38.460 0.535 0.000 1.284 310 Y HN -0.222 nan 8.280 nan 0.000 0.499 311 Q N 2.429 122.441 119.800 0.352 0.000 2.352 311 Q HA 0.028 4.366 4.340 -0.004 0.000 0.260 311 Q C 0.101 176.215 176.000 0.189 0.000 0.976 311 Q CA 0.368 56.199 55.803 0.045 0.000 0.881 311 Q CB 0.870 29.235 28.738 -0.621 0.000 1.235 311 Q HN 0.528 nan 8.270 nan 0.000 0.419 312 D N -1.175 119.317 120.400 0.153 0.000 2.340 312 D HA -0.005 4.633 4.640 -0.004 0.000 0.217 312 D C -0.312 176.073 176.300 0.141 0.000 1.081 312 D CA -0.183 53.904 54.000 0.146 0.000 0.842 312 D CB 0.317 41.195 40.800 0.130 0.000 0.934 312 D HN 0.271 nan 8.370 nan 0.000 0.511 313 S N -1.709 114.087 115.700 0.160 0.000 2.541 313 S HA 0.272 4.740 4.470 -0.004 0.000 0.271 313 S C 0.623 175.372 174.600 0.248 0.000 1.133 313 S CA -0.865 57.429 58.200 0.157 0.000 0.876 313 S CB 2.355 65.611 63.200 0.093 0.000 1.105 313 S HN -0.028 nan 8.310 nan 0.000 0.470 314 E N 1.275 121.613 120.200 0.229 0.000 2.085 314 E HA -0.216 4.131 4.350 -0.004 0.000 0.194 314 E C 1.262 178.019 176.600 0.261 0.000 0.994 314 E CA 1.579 58.143 56.400 0.273 0.000 0.801 314 E CB -0.145 29.642 29.700 0.145 0.000 0.743 314 E HN 0.815 nan 8.360 nan 0.000 0.453 315 E N 0.298 120.592 120.200 0.157 0.000 2.160 315 E HA -0.196 4.152 4.350 -0.004 0.000 0.195 315 E C 2.098 178.756 176.600 0.097 0.000 0.991 315 E CA 0.977 57.448 56.400 0.118 0.000 0.810 315 E CB 0.006 29.751 29.700 0.075 0.000 0.742 315 E HN 0.273 nan 8.360 nan 0.000 0.466 316 K N 0.006 120.440 120.400 0.057 0.000 2.057 316 K HA -0.142 4.176 4.320 -0.004 0.000 0.206 316 K C 1.983 178.537 176.600 -0.076 0.000 1.050 316 K CA 1.249 57.504 56.287 -0.053 0.000 0.935 316 K CB -0.182 32.237 32.500 -0.135 0.000 0.715 316 K HN 0.183 nan 8.250 nan 0.000 0.439 317 Y N 1.348 121.721 120.300 0.121 0.000 2.200 317 Y HA -0.152 4.396 4.550 -0.004 0.000 0.290 317 Y C 1.895 177.900 175.900 0.175 0.000 1.137 317 Y CA 1.237 59.437 58.100 0.167 0.000 1.163 317 Y CB -0.477 38.115 38.460 0.219 0.000 0.988 317 Y HN 0.178 nan 8.280 nan 0.000 0.518 318 N N -0.250 118.662 118.700 0.354 0.000 2.104 318 N HA -0.189 4.549 4.740 -0.004 0.000 0.190 318 N C 1.838 177.458 175.510 0.183 0.000 1.024 318 N CA 0.825 54.061 53.050 0.310 0.000 0.853 318 N CB -0.053 38.556 38.487 0.203 0.000 1.008 318 N HN 0.174 nan 8.380 nan 0.000 0.424 319 R N 1.256 121.801 120.500 0.076 0.000 2.091 319 R HA -0.033 4.305 4.340 -0.004 0.000 0.238 319 R C 1.624 177.873 176.300 -0.085 0.000 1.136 319 R CA 0.941 57.044 56.100 0.004 0.000 0.959 319 R CB -1.225 29.057 30.300 -0.030 0.000 0.856 319 R HN 0.426 nan 8.270 nan 0.000 0.437 320 N N 0.274 118.834 118.700 -0.232 0.000 2.142 320 N HA -0.101 4.636 4.740 -0.004 0.000 0.186 320 N C 1.845 177.053 175.510 -0.503 0.000 1.023 320 N CA 1.052 53.765 53.050 -0.562 0.000 0.852 320 N CB -0.347 37.493 38.487 -1.078 0.000 0.998 320 N HN 0.114 nan 8.380 nan 0.000 0.424 321 F N 2.047 121.812 119.950 -0.308 0.000 2.126 321 F HA -0.133 4.391 4.527 -0.004 0.000 0.299 321 F C 2.614 178.316 175.800 -0.162 0.000 1.096 321 F CA 1.082 58.923 58.000 -0.265 0.000 1.255 321 F CB -0.581 38.356 39.000 -0.105 0.000 0.997 321 F HN 0.073 nan 8.300 nan 0.000 0.479 322 Q N -0.077 119.829 119.800 0.176 0.000 2.084 322 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 322 Q C 2.023 178.112 176.000 0.148 0.000 0.978 322 Q CA 1.568 57.485 55.803 0.190 0.000 0.844 322 Q CB -0.314 28.511 28.738 0.144 0.000 0.898 322 Q HN 0.343 nan 8.270 nan 0.000 0.426 323 N N -0.006 118.740 118.700 0.078 0.000 2.069 323 N HA -0.173 4.565 4.740 -0.004 0.000 0.191 323 N C 1.532 177.159 175.510 0.195 0.000 1.031 323 N CA 1.475 54.591 53.050 0.109 0.000 0.852 323 N CB -0.470 38.020 38.487 0.004 0.000 1.018 323 N HN 0.368 nan 8.380 nan 0.000 0.423 324 H N -0.637 118.472 119.070 0.064 0.000 2.389 324 H HA 0.032 4.586 4.556 -0.004 0.000 0.299 324 H C 1.516 176.935 175.328 0.151 0.000 1.081 324 H CA 1.367 57.512 56.048 0.162 0.000 1.345 324 H CB -0.248 29.508 29.762 -0.010 0.000 1.393 324 H HN 0.526 nan 8.280 nan 0.000 0.520 325 H N -0.182 119.058 119.070 0.285 0.000 2.546 325 H HA -0.004 4.549 4.556 -0.004 0.000 0.277 325 H C 1.614 177.018 175.328 0.126 0.000 1.004 325 H CA 0.348 56.513 56.048 0.195 0.000 1.231 325 H CB 0.322 30.186 29.762 0.170 0.000 1.382 325 H HN 0.248 nan 8.280 nan 0.000 0.580 326 K N 0.145 120.677 120.400 0.220 0.000 2.283 326 K HA -0.062 4.256 4.320 -0.004 0.000 0.202 326 K C 1.344 177.991 176.600 0.078 0.000 1.048 326 K CA 0.882 57.244 56.287 0.125 0.000 0.948 326 K CB 0.325 32.882 32.500 0.094 0.000 0.742 326 K HN 0.372 nan 8.250 nan 0.000 0.458 327 I N -1.192 119.428 120.570 0.083 0.000 2.685 327 I HA -0.042 4.126 4.170 -0.004 0.000 0.251 327 I C 0.902 177.053 176.117 0.056 0.000 1.102 327 I CA 0.082 61.389 61.300 0.012 0.000 1.442 327 I CB 0.602 38.555 38.000 -0.079 0.000 1.194 327 I HN -0.118 nan 8.210 nan 0.000 0.448 328 S N -0.822 114.962 115.700 0.141 0.000 2.546 328 S HA 0.264 4.732 4.470 -0.004 0.000 0.274 328 S C 0.074 174.834 174.600 0.267 0.000 1.121 328 S CA -0.644 57.651 58.200 0.159 0.000 0.887 328 S CB 1.658 64.940 63.200 0.137 0.000 1.094 328 S HN 0.052 nan 8.310 nan 0.000 0.474 329 Q N 1.276 121.196 119.800 0.201 0.000 2.311 329 Q HA 0.054 4.391 4.340 -0.004 0.000 0.203 329 Q C -0.135 176.013 176.000 0.246 0.000 0.954 329 Q CA 0.744 56.670 55.803 0.204 0.000 0.885 329 Q CB -0.327 28.457 28.738 0.077 0.000 0.963 329 Q HN 0.707 nan 8.270 nan 0.000 0.471 330 D N 0.910 121.435 120.400 0.209 0.000 2.563 330 D HA 0.116 4.754 4.640 -0.004 0.000 0.222 330 D C -0.853 175.590 176.300 0.238 0.000 1.145 330 D CA -0.095 54.021 54.000 0.192 0.000 1.001 330 D CB -0.146 40.738 40.800 0.139 0.000 1.049 330 D HN -0.116 nan 8.370 nan 0.000 0.515 331 I N 2.364 123.112 120.570 0.296 0.000 2.355 331 I HA 0.467 4.635 4.170 -0.004 0.000 0.288 331 I C 0.547 176.859 176.117 0.324 0.000 0.999 331 I CA -1.176 60.319 61.300 0.324 0.000 1.163 331 I CB 0.605 38.810 38.000 0.343 0.000 1.316 331 I HN 0.195 nan 8.210 nan 0.000 0.454 332 A N 6.504 129.496 122.820 0.287 0.000 2.282 332 A HA 0.727 5.045 4.320 -0.004 0.000 0.319 332 A C -1.099 176.699 177.584 0.357 0.000 1.121 332 A CA -0.406 51.789 52.037 0.263 0.000 0.836 332 A CB 0.999 20.092 19.000 0.154 0.000 1.146 332 A HN 0.581 nan 8.150 nan 0.000 0.494 333 F N 0.853 120.893 119.950 0.150 0.000 2.495 333 F HA 0.625 5.150 4.527 -0.004 0.000 0.327 333 F C 0.140 175.961 175.800 0.034 0.000 1.103 333 F CA -0.454 57.613 58.000 0.111 0.000 0.949 333 F CB 1.611 40.707 39.000 0.160 0.000 1.142 333 F HN 0.664 nan 8.300 nan 0.000 0.457 334 A N 4.548 126.882 122.820 -0.810 0.000 2.273 334 A HA 0.693 5.010 4.320 -0.004 0.000 0.315 334 A C -0.062 177.011 177.584 -0.853 0.000 1.256 334 A CA -0.101 51.620 52.037 -0.527 0.000 0.851 334 A CB 0.328 19.411 19.000 0.138 0.000 1.172 334 A HN 1.025 nan 8.150 nan 0.000 0.508 335 G N 0.770 109.292 108.800 -0.465 0.000 2.532 335 G HA2 0.601 4.559 3.960 -0.004 0.000 0.291 335 G HA3 0.601 4.559 3.960 -0.004 0.000 0.291 335 G C 0.131 175.201 174.900 0.284 0.000 1.349 335 G CA -0.293 44.893 45.100 0.143 0.000 1.038 335 G HN 1.283 nan 8.290 nan 0.000 0.518 336 G N -1.436 107.659 108.800 0.493 0.000 2.666 336 G HA2 0.650 4.607 3.960 -0.004 0.000 0.303 336 G HA3 0.650 4.607 3.960 -0.004 0.000 0.303 336 G C -0.616 174.559 174.900 0.459 0.000 1.412 336 G CA 0.138 45.440 45.100 0.336 0.000 0.979 336 G HN 1.024 nan 8.290 nan 0.000 0.507 337 A N 2.188 125.208 122.820 0.334 0.000 2.341 337 A HA 0.524 4.841 4.320 -0.004 0.000 0.326 337 A C -0.736 176.940 177.584 0.154 0.000 1.402 337 A CA -0.708 51.523 52.037 0.323 0.000 0.957 337 A CB -0.032 19.131 19.000 0.272 0.000 1.151 337 A HN 0.639 nan 8.150 nan 0.000 0.533 338 W N 2.771 123.984 121.300 -0.145 0.000 2.745 338 W HA 0.319 4.977 4.660 -0.004 0.000 0.370 338 W C 1.057 177.341 176.519 -0.391 0.000 1.274 338 W CA 0.178 57.114 57.345 -0.682 0.000 1.502 338 W CB 0.450 29.656 29.460 -0.424 0.000 1.589 338 W HN 0.721 nan 8.180 nan 0.000 0.482 339 K N 2.020 122.295 120.400 -0.208 0.000 2.734 339 K HA 0.202 4.519 4.320 -0.004 0.000 0.200 339 K C -0.072 176.637 176.600 0.181 0.000 1.120 339 K CA -0.557 55.765 56.287 0.058 0.000 1.067 339 K CB -0.607 31.978 32.500 0.142 0.000 0.771 339 K HN 0.433 nan 8.250 nan 0.000 0.481 340 W N 1.311 122.673 121.300 0.104 0.000 2.771 340 W HA 0.400 5.057 4.660 -0.005 0.000 0.412 340 W C 0.136 176.717 176.519 0.102 0.000 0.965 340 W CA -0.924 56.457 57.345 0.060 0.000 2.045 340 W CB -0.160 29.287 29.460 -0.022 0.000 1.176 340 W HN 0.109 nan 8.180 nan 0.000 0.634 341 I N -1.022 119.638 120.570 0.151 0.000 3.654 341 I HA 0.867 5.035 4.170 -0.004 0.000 0.337 341 I C 0.691 176.894 176.117 0.143 0.000 1.568 341 I CA 0.022 61.430 61.300 0.179 0.000 1.115 341 I CB -0.055 38.055 38.000 0.183 0.000 1.300 341 I HN 0.188 nan 8.210 nan 0.000 0.471 342 G N 1.740 110.595 108.800 0.091 0.000 2.390 342 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.202 342 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.202 342 G C -0.283 174.519 174.900 -0.164 0.000 1.210 342 G CA -0.103 44.989 45.100 -0.012 0.000 1.271 342 G HN 0.130 nan 8.290 nan 0.000 0.543 343 F N 2.102 122.118 119.950 0.110 0.000 2.731 343 F HA 0.416 4.941 4.527 -0.004 0.000 0.298 343 F C 1.241 177.121 175.800 0.134 0.000 1.106 343 F CA 1.038 59.132 58.000 0.156 0.000 1.329 343 F CB 1.136 40.231 39.000 0.159 0.000 1.100 343 F HN 0.295 nan 8.300 nan 0.000 0.592 344 T N 2.822 117.512 114.554 0.226 0.000 2.848 344 T HA 0.336 4.684 4.350 -0.004 0.000 0.285 344 T C -2.526 172.235 174.700 0.103 0.000 0.995 344 T CA -1.476 60.706 62.100 0.138 0.000 0.970 344 T CB 2.657 71.582 68.868 0.095 0.000 0.976 344 T HN -0.261 nan 8.240 nan 0.000 0.441 345 P HA 0.282 nan 4.420 nan 0.000 0.293 345 P C -0.792 176.581 177.300 0.121 0.000 1.304 345 P CA -0.412 62.755 63.100 0.112 0.000 0.767 345 P CB 0.911 32.681 31.700 0.118 0.000 1.247 346 H N 0.415 119.556 119.070 0.118 0.000 2.429 346 H HA 0.234 4.788 4.556 -0.004 0.000 0.231 346 H C 0.811 176.240 175.328 0.168 0.000 1.416 346 H CA -0.274 55.844 56.048 0.117 0.000 1.443 346 H CB -0.403 29.363 29.762 0.008 0.000 1.591 346 H HN 0.290 nan 8.280 nan 0.000 0.507 347 N N 0.451 119.319 118.700 0.280 0.000 2.149 347 N HA -0.159 4.579 4.740 -0.004 0.000 0.188 347 N C 1.048 176.668 175.510 0.183 0.000 1.019 347 N CA 1.087 54.250 53.050 0.189 0.000 0.857 347 N CB 0.182 38.693 38.487 0.040 0.000 0.997 347 N HN 0.610 nan 8.380 nan 0.000 0.426 348 H N 0.014 119.212 119.070 0.213 0.000 2.290 348 H HA -0.094 4.460 4.556 -0.004 0.000 0.298 348 H C 1.764 177.194 175.328 0.170 0.000 1.087 348 H CA 1.620 57.786 56.048 0.196 0.000 1.291 348 H CB -0.528 29.367 29.762 0.222 0.000 1.369 348 H HN 0.176 nan 8.280 nan 0.000 0.492 349 F N 1.115 121.175 119.950 0.183 0.000 2.134 349 F HA -0.219 4.306 4.527 -0.004 0.000 0.299 349 F C 2.410 178.139 175.800 -0.118 0.000 1.097 349 F CA 1.336 59.186 58.000 -0.250 0.000 1.264 349 F CB -0.421 38.011 39.000 -0.948 0.000 1.001 349 F HN -0.013 nan 8.300 nan 0.000 0.479 350 S N 0.354 116.073 115.700 0.031 0.000 2.374 350 S HA -0.288 4.179 4.470 -0.004 0.000 0.227 350 S C 2.106 176.714 174.600 0.013 0.000 1.037 350 S CA 1.610 59.899 58.200 0.149 0.000 1.024 350 S CB -0.508 62.889 63.200 0.329 0.000 0.861 350 S HN 0.454 nan 8.310 nan 0.000 0.456 351 R N 0.883 121.370 120.500 -0.022 0.000 2.066 351 R HA 0.006 4.344 4.340 -0.004 0.000 0.232 351 R C 2.420 178.635 176.300 -0.142 0.000 1.131 351 R CA 1.225 57.281 56.100 -0.075 0.000 0.955 351 R CB -0.457 29.821 30.300 -0.036 0.000 0.851 351 R HN 0.434 nan 8.270 nan 0.000 0.432 352 L N 0.965 122.081 121.223 -0.178 0.000 2.012 352 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 352 L C 2.329 179.073 176.870 -0.209 0.000 1.073 352 L CA 1.898 56.620 54.840 -0.196 0.000 0.748 352 L CB -0.218 41.700 42.059 -0.235 0.000 0.891 352 L HN 0.277 nan 8.230 nan 0.000 0.431 353 V N -2.890 116.840 119.914 -0.307 0.000 2.591 353 V HA -0.032 4.086 4.120 -0.004 0.000 0.249 353 V C 2.582 178.666 176.094 -0.017 0.000 1.053 353 V CA 1.205 63.454 62.300 -0.084 0.000 1.068 353 V CB -1.410 30.415 31.823 0.003 0.000 0.689 353 V HN 0.411 nan 8.190 nan 0.000 0.462 354 A N 1.128 123.876 122.820 -0.121 0.000 1.908 354 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 354 A C 2.207 179.487 177.584 -0.506 0.000 1.181 354 A CA 2.396 54.156 52.037 -0.462 0.000 0.627 354 A CB -0.763 17.732 19.000 -0.842 0.000 0.818 354 A HN 0.591 nan 8.150 nan 0.000 0.445 355 I N -0.455 119.930 120.570 -0.308 0.000 2.163 355 I HA -0.238 3.929 4.170 -0.004 0.000 0.243 355 I C 2.499 178.523 176.117 -0.156 0.000 1.085 355 I CA 1.441 62.608 61.300 -0.221 0.000 1.347 355 I CB -0.306 37.612 38.000 -0.137 0.000 1.044 355 I HN 0.299 nan 8.210 nan 0.000 0.408 356 E N 0.802 120.945 120.200 -0.093 0.000 2.072 356 E HA -0.120 4.228 4.350 -0.004 0.000 0.190 356 E C 2.348 178.839 176.600 -0.181 0.000 0.982 356 E CA 1.336 57.726 56.400 -0.016 0.000 0.803 356 E CB -0.353 29.444 29.700 0.162 0.000 0.755 356 E HN 0.475 nan 8.360 nan 0.000 0.453 357 A N 1.800 124.365 122.820 -0.425 0.000 1.933 357 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 357 A C 2.065 179.456 177.584 -0.322 0.000 1.175 357 A CA 1.913 53.477 52.037 -0.790 0.000 0.628 357 A CB -0.788 17.905 19.000 -0.512 0.000 0.814 357 A HN 0.281 nan 8.150 nan 0.000 0.444 358 N N -0.126 118.468 118.700 -0.178 0.000 2.104 358 N HA -0.194 4.543 4.740 -0.004 0.000 0.190 358 N C 1.607 177.122 175.510 0.009 0.000 1.024 358 N CA 2.168 55.220 53.050 0.003 0.000 0.853 358 N CB -0.275 38.137 38.487 -0.124 0.000 1.008 358 N HN 0.549 nan 8.380 nan 0.000 0.424 359 K N -0.290 120.078 120.400 -0.053 0.000 2.032 359 K HA -0.084 4.234 4.320 -0.004 0.000 0.209 359 K C 2.081 178.673 176.600 -0.014 0.000 1.048 359 K CA 1.429 57.702 56.287 -0.022 0.000 0.927 359 K CB -0.303 32.192 32.500 -0.009 0.000 0.712 359 K HN 0.297 nan 8.250 nan 0.000 0.441 360 A N 0.908 123.715 122.820 -0.023 0.000 1.898 360 A HA -0.176 4.142 4.320 -0.004 0.000 0.216 360 A C 2.411 179.910 177.584 -0.141 0.000 1.181 360 A CA 1.450 53.500 52.037 0.022 0.000 0.620 360 A CB -0.966 18.153 19.000 0.198 0.000 0.819 360 A HN 0.428 nan 8.150 nan 0.000 0.442 361 C N -1.020 118.190 119.300 -0.151 0.000 2.425 361 C HA -0.068 4.390 4.460 -0.004 0.000 0.277 361 C C 2.893 177.852 174.990 -0.053 0.000 1.280 361 C CA 1.141 60.042 59.018 -0.195 0.000 1.744 361 C CB -1.332 26.418 27.740 0.016 0.000 1.989 361 C HN 0.605 nan 8.230 nan 0.000 0.491 362 R N 0.735 121.251 120.500 0.028 0.000 2.092 362 R HA -0.116 4.221 4.340 -0.004 0.000 0.231 362 R C 2.160 178.429 176.300 -0.051 0.000 1.119 362 R CA 1.219 57.313 56.100 -0.009 0.000 0.970 362 R CB -0.253 30.029 30.300 -0.030 0.000 0.864 362 R HN 0.366 nan 8.270 nan 0.000 0.440 363 K N 0.463 120.825 120.400 -0.062 0.000 2.362 363 K HA -0.024 4.293 4.320 -0.004 0.000 0.200 363 K C 0.737 177.293 176.600 -0.073 0.000 1.046 363 K CA 1.066 57.323 56.287 -0.049 0.000 0.952 363 K CB 0.263 32.754 32.500 -0.014 0.000 0.753 363 K HN 0.101 nan 8.250 nan 0.000 0.466 364 N N 0.469 119.066 118.700 -0.172 0.000 2.235 364 N HA 0.006 4.743 4.740 -0.004 0.000 0.231 364 N C -0.871 174.581 175.510 -0.097 0.000 1.177 364 N CA 0.086 53.036 53.050 -0.168 0.000 0.874 364 N CB 1.162 39.334 38.487 -0.526 0.000 1.097 364 N HN 0.036 nan 8.380 nan 0.000 0.518 365 Q N -0.629 119.130 119.800 -0.069 0.000 2.457 365 Q HA -0.129 4.208 4.340 -0.004 0.000 0.283 365 Q C -0.175 175.856 176.000 0.053 0.000 1.234 365 Q CA 0.439 56.238 55.803 -0.006 0.000 0.877 365 Q CB -2.709 26.021 28.738 -0.013 0.000 1.250 365 Q HN 0.164 nan 8.270 nan 0.000 0.481 366 V N 0.817 120.760 119.914 0.048 0.000 2.599 366 V HA -0.103 4.014 4.120 -0.004 0.000 0.300 366 V C 1.727 177.960 176.094 0.232 0.000 1.034 366 V CA 0.994 63.376 62.300 0.136 0.000 1.115 366 V CB 0.735 32.618 31.823 0.100 0.000 0.934 366 V HN 0.338 nan 8.190 nan 0.000 0.485 367 K N 2.767 123.283 120.400 0.193 0.000 2.334 367 K HA 0.183 4.500 4.320 -0.004 0.000 0.195 367 K C 0.527 177.236 176.600 0.182 0.000 1.045 367 K CA 0.293 56.693 56.287 0.190 0.000 1.004 367 K CB 0.663 33.241 32.500 0.130 0.000 0.837 367 K HN 0.756 nan 8.250 nan 0.000 0.510 368 E N 1.098 121.367 120.200 0.115 0.000 2.275 368 E HA 0.268 4.616 4.350 -0.004 0.000 0.270 368 E C -1.682 174.880 176.600 -0.063 0.000 0.882 368 E CA -0.609 55.813 56.400 0.038 0.000 0.758 368 E CB 1.973 31.703 29.700 0.050 0.000 1.195 368 E HN -0.225 nan 8.360 nan 0.000 0.419 369 V N 5.693 125.485 119.914 -0.203 0.000 2.495 369 V HA 0.451 4.568 4.120 -0.004 0.000 0.298 369 V C -0.356 175.612 176.094 -0.210 0.000 1.031 369 V CA -0.647 61.487 62.300 -0.278 0.000 0.871 369 V CB 1.495 32.941 31.823 -0.629 0.000 0.988 369 V HN 0.622 nan 8.190 nan 0.000 0.432 370 I N 4.950 125.411 120.570 -0.181 0.000 2.339 370 I HA 0.401 4.569 4.170 -0.004 0.000 0.290 370 I C -0.255 175.739 176.117 -0.205 0.000 0.994 370 I CA -0.530 60.688 61.300 -0.136 0.000 1.191 370 I CB 1.878 39.828 38.000 -0.083 0.000 1.343 370 I HN 0.263 nan 8.210 nan 0.000 0.458 371 V N 5.317 125.151 119.914 -0.135 0.000 2.364 371 V HA 0.298 4.415 4.120 -0.004 0.000 0.272 371 V C 0.486 176.542 176.094 -0.063 0.000 1.036 371 V CA -0.541 61.691 62.300 -0.113 0.000 0.880 371 V CB 1.086 32.923 31.823 0.024 0.000 0.991 371 V HN 0.849 nan 8.190 nan 0.000 0.460 372 T N 1.504 115.930 114.554 -0.214 0.000 2.882 372 T HA 0.589 4.937 4.350 -0.004 0.000 0.287 372 T C 0.541 174.990 174.700 -0.417 0.000 0.992 372 T CA -0.201 61.543 62.100 -0.593 0.000 1.076 372 T CB 1.682 69.928 68.868 -1.037 0.000 0.961 372 T HN 0.799 nan 8.240 nan 0.000 0.490 373 G N 2.169 110.632 108.800 -0.562 0.000 4.975 373 G HA2 0.416 4.373 3.960 -0.004 0.000 0.312 373 G HA3 0.416 4.373 3.960 -0.004 0.000 0.312 373 G C -0.295 174.491 174.900 -0.190 0.000 1.425 373 G CA -1.104 43.938 45.100 -0.097 0.000 1.076 373 G HN 0.767 nan 8.290 nan 0.000 0.586 374 W N -0.110 121.094 121.300 -0.159 0.000 2.124 374 W HA 0.402 5.060 4.660 -0.003 0.000 0.356 374 W C 1.158 177.678 176.519 0.002 0.000 1.302 374 W CA 0.376 57.530 57.345 -0.320 0.000 1.293 374 W CB 1.023 29.936 29.460 -0.910 0.000 1.199 374 W HN 0.276 nan 8.180 nan 0.000 0.606 375 G N 0.664 109.609 108.800 0.240 0.000 4.379 375 G HA2 0.082 4.040 3.960 -0.004 0.000 0.290 375 G HA3 0.082 4.040 3.960 -0.004 0.000 0.290 375 G C -0.913 174.091 174.900 0.173 0.000 1.065 375 G CA -0.613 44.616 45.100 0.214 0.000 0.833 375 G HN 0.358 nan 8.290 nan 0.000 0.512 376 D N 1.137 121.623 120.400 0.145 0.000 2.836 376 D HA -0.105 4.533 4.640 -0.004 0.000 0.220 376 D C 1.145 177.504 176.300 0.099 0.000 1.094 376 D CA 1.117 55.155 54.000 0.063 0.000 0.820 376 D CB 0.194 41.025 40.800 0.051 0.000 1.171 376 D HN 0.475 nan 8.370 nan 0.000 0.507 377 N N 1.325 120.067 118.700 0.070 0.000 2.783 377 N HA -0.239 4.498 4.740 -0.004 0.000 0.247 377 N C 0.642 176.186 175.510 0.057 0.000 1.089 377 N CA 0.700 53.796 53.050 0.076 0.000 0.690 377 N CB -1.040 37.516 38.487 0.115 0.000 0.991 377 N HN 0.814 nan 8.380 nan 0.000 0.552 378 G N -1.419 107.418 108.800 0.060 0.000 2.260 378 G HA2 0.061 4.018 3.960 -0.004 0.000 0.179 378 G HA3 0.061 4.018 3.960 -0.004 0.000 0.179 378 G C 0.738 175.734 174.900 0.161 0.000 1.002 378 G CA 0.676 45.809 45.100 0.054 0.000 0.677 378 G HN 1.444 nan 8.290 nan 0.000 0.486 379 G N 0.072 108.970 108.800 0.163 0.000 2.246 379 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.273 379 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.273 379 G C 0.576 175.660 174.900 0.306 0.000 1.055 379 G CA 1.196 46.429 45.100 0.222 0.000 0.851 379 G HN 0.799 nan 8.290 nan 0.000 0.500 380 E N -0.529 119.747 120.200 0.127 0.000 2.427 380 E HA 0.049 4.396 4.350 -0.004 0.000 0.196 380 E C 1.108 177.816 176.600 0.179 0.000 1.028 380 E CA 0.829 57.234 56.400 0.009 0.000 0.864 380 E CB 0.212 29.384 29.700 -0.879 0.000 0.813 380 E HN 0.498 nan 8.360 nan 0.000 0.514 381 T N 0.514 115.165 114.554 0.161 0.000 2.882 381 T HA 0.151 4.498 4.350 -0.004 0.000 0.287 381 T C -0.004 174.805 174.700 0.182 0.000 0.992 381 T CA -0.486 61.731 62.100 0.195 0.000 1.076 381 T CB 1.640 70.594 68.868 0.143 0.000 0.961 381 T HN -0.040 nan 8.240 nan 0.000 0.490 382 S N 1.951 117.753 115.700 0.171 0.000 2.558 382 S HA -0.041 4.427 4.470 -0.004 0.000 0.288 382 S C 1.513 176.150 174.600 0.062 0.000 1.318 382 S CA -0.350 57.919 58.200 0.115 0.000 1.056 382 S CB 0.412 63.667 63.200 0.091 0.000 0.853 382 S HN 0.616 nan 8.310 nan 0.000 0.505 383 Q N 3.009 122.798 119.800 -0.019 0.000 2.364 383 Q HA -0.068 4.270 4.340 -0.004 0.000 0.209 383 Q C 0.576 176.328 176.000 -0.413 0.000 0.977 383 Q CA 1.439 57.110 55.803 -0.219 0.000 0.885 383 Q CB -0.188 28.320 28.738 -0.385 0.000 0.941 383 Q HN 0.891 nan 8.270 nan 0.000 0.464 384 F N -0.110 119.915 119.950 0.124 0.000 2.639 384 F HA 0.073 4.597 4.527 -0.004 0.000 0.302 384 F C 2.025 177.893 175.800 0.113 0.000 1.097 384 F CA 0.047 58.124 58.000 0.128 0.000 1.294 384 F CB 0.284 39.450 39.000 0.277 0.000 1.027 384 F HN -0.021 nan 8.300 nan 0.000 0.550 385 S N -0.227 115.579 115.700 0.176 0.000 2.447 385 S HA -0.101 4.367 4.470 -0.004 0.000 0.233 385 S C 1.382 176.093 174.600 0.184 0.000 1.006 385 S CA 1.103 59.406 58.200 0.172 0.000 0.957 385 S CB -0.742 62.522 63.200 0.106 0.000 0.773 385 S HN 0.228 nan 8.310 nan 0.000 0.507 386 V N -1.319 118.648 119.914 0.088 0.000 3.121 386 V HA 0.453 4.570 4.120 -0.004 0.000 0.344 386 V C 1.397 177.461 176.094 -0.049 0.000 1.390 386 V CA -0.347 61.976 62.300 0.039 0.000 1.177 386 V CB -0.897 30.963 31.823 0.062 0.000 1.163 386 V HN 0.360 nan 8.190 nan 0.000 0.484 387 L N 0.251 121.407 121.223 -0.112 0.000 2.043 387 L HA -0.083 4.255 4.340 -0.004 0.000 0.212 387 L C 0.055 176.948 176.870 0.039 0.000 1.075 387 L CA 2.140 56.905 54.840 -0.125 0.000 0.752 387 L CB -1.846 40.037 42.059 -0.294 0.000 0.891 387 L HN 0.393 nan 8.230 nan 0.000 0.432 388 P HA -0.181 nan 4.420 nan 0.000 0.215 388 P C 1.537 178.898 177.300 0.102 0.000 1.157 388 P CA 1.896 64.900 63.100 -0.160 0.000 0.868 388 P CB -0.044 31.347 31.700 -0.515 0.000 0.788 389 A N -0.568 122.307 122.820 0.091 0.000 1.940 389 A HA -0.178 4.139 4.320 -0.004 0.000 0.219 389 A C 2.231 179.993 177.584 0.297 0.000 1.176 389 A CA 1.506 53.663 52.037 0.199 0.000 0.631 389 A CB -1.692 17.447 19.000 0.232 0.000 0.814 389 A HN 0.125 nan 8.150 nan 0.000 0.446 390 L N -1.423 119.930 121.223 0.216 0.000 2.093 390 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 390 L C 2.820 179.936 176.870 0.411 0.000 1.085 390 L CA 1.651 56.658 54.840 0.278 0.000 0.755 390 L CB -0.500 41.523 42.059 -0.060 0.000 0.904 390 L HN 0.466 nan 8.230 nan 0.000 0.435 391 Q N 0.719 120.719 119.800 0.334 0.000 2.119 391 Q HA -0.158 4.180 4.340 -0.004 0.000 0.201 391 Q C 2.092 178.244 176.000 0.253 0.000 0.972 391 Q CA 1.552 57.556 55.803 0.335 0.000 0.847 391 Q CB -0.144 28.849 28.738 0.425 0.000 0.903 391 Q HN 0.437 nan 8.270 nan 0.000 0.433 392 I N -1.068 119.631 120.570 0.215 0.000 2.127 392 I HA -0.289 3.878 4.170 -0.004 0.000 0.241 392 I C 1.698 177.893 176.117 0.129 0.000 1.075 392 I CA 1.473 62.831 61.300 0.097 0.000 1.334 392 I CB -0.335 37.701 38.000 0.061 0.000 1.040 392 I HN 0.359 nan 8.210 nan 0.000 0.405 393 W N 0.523 121.936 121.300 0.188 0.000 2.363 393 W HA -0.192 4.465 4.660 -0.004 0.000 0.296 393 W C 2.671 179.289 176.519 0.165 0.000 1.212 393 W CA 1.336 58.794 57.345 0.189 0.000 1.260 393 W CB -0.204 29.398 29.460 0.237 0.000 1.131 393 W HN 0.115 nan 8.180 nan 0.000 0.530 394 A N 0.030 123.097 122.820 0.413 0.000 1.877 394 A HA -0.206 4.112 4.320 -0.004 0.000 0.216 394 A C 1.875 179.659 177.584 0.333 0.000 1.186 394 A CA 1.698 53.917 52.037 0.304 0.000 0.620 394 A CB -0.628 18.524 19.000 0.254 0.000 0.822 394 A HN 0.160 nan 8.150 nan 0.000 0.443 395 E N 0.269 120.610 120.200 0.235 0.000 2.051 395 E HA -0.149 4.198 4.350 -0.004 0.000 0.192 395 E C 2.085 178.777 176.600 0.153 0.000 0.991 395 E CA 1.023 57.529 56.400 0.177 0.000 0.799 395 E CB -0.577 29.169 29.700 0.077 0.000 0.748 395 E HN 0.675 nan 8.360 nan 0.000 0.449 396 L N 0.535 121.826 121.223 0.113 0.000 2.042 396 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 396 L C 2.533 179.499 176.870 0.159 0.000 1.076 396 L CA 1.237 56.118 54.840 0.068 0.000 0.749 396 L CB -0.555 41.454 42.059 -0.083 0.000 0.893 396 L HN 0.069 nan 8.230 nan 0.000 0.432 397 A N -1.030 121.969 122.820 0.299 0.000 1.930 397 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 397 A C 1.925 179.476 177.584 -0.055 0.000 1.175 397 A CA 1.481 53.646 52.037 0.213 0.000 0.627 397 A CB -0.555 18.661 19.000 0.361 0.000 0.815 397 A HN 0.401 nan 8.150 nan 0.000 0.443 398 Y N -1.750 118.578 120.300 0.047 0.000 2.479 398 Y HA 0.197 4.744 4.550 -0.004 0.000 0.283 398 Y C 2.450 178.352 175.900 0.004 0.000 1.109 398 Y CA 0.928 59.038 58.100 0.016 0.000 1.239 398 Y CB 0.319 38.798 38.460 0.033 0.000 1.108 398 Y HN 0.147 nan 8.280 nan 0.000 0.548 399 R N -0.905 119.688 120.500 0.155 0.000 2.469 399 R HA 0.093 4.430 4.340 -0.004 0.000 0.250 399 R C 0.289 176.606 176.300 0.028 0.000 0.909 399 R CA 0.316 56.468 56.100 0.087 0.000 1.050 399 R CB 0.355 30.712 30.300 0.095 0.000 1.256 399 R HN 0.049 nan 8.270 nan 0.000 0.550 400 N N 1.650 120.359 118.700 0.015 0.000 2.714 400 N HA -0.193 4.544 4.740 -0.004 0.000 0.250 400 N C -1.653 173.844 175.510 -0.022 0.000 1.117 400 N CA 1.717 54.757 53.050 -0.016 0.000 0.719 400 N CB -0.788 37.679 38.487 -0.034 0.000 1.081 400 N HN 0.591 nan 8.380 nan 0.000 0.557 401 D N -2.641 117.749 120.400 -0.017 0.000 2.692 401 D HA 0.325 4.962 4.640 -0.004 0.000 0.290 401 D C 0.031 176.299 176.300 -0.053 0.000 1.281 401 D CA -0.722 53.254 54.000 -0.039 0.000 0.804 401 D CB -0.048 40.731 40.800 -0.035 0.000 1.331 401 D HN -0.012 nan 8.370 nan 0.000 0.432 402 L N 0.142 121.315 121.223 -0.084 0.000 2.910 402 L HA 0.324 4.662 4.340 -0.004 0.000 0.252 402 L C 1.471 178.244 176.870 -0.161 0.000 1.195 402 L CA -0.373 54.386 54.840 -0.133 0.000 1.003 402 L CB -0.082 41.885 42.059 -0.153 0.000 1.328 402 L HN 0.314 nan 8.230 nan 0.000 0.540 403 K N 0.387 120.715 120.400 -0.120 0.000 2.209 403 K HA -0.074 4.244 4.320 -0.004 0.000 0.204 403 K C 1.120 177.614 176.600 -0.176 0.000 1.048 403 K CA 0.867 57.082 56.287 -0.120 0.000 0.940 403 K CB 0.168 32.621 32.500 -0.078 0.000 0.729 403 K HN 0.099 nan 8.250 nan 0.000 0.451 404 K N 0.442 120.696 120.400 -0.244 0.000 2.414 404 K HA 0.091 4.409 4.320 -0.004 0.000 0.204 404 K C 1.392 177.675 176.600 -0.529 0.000 1.026 404 K CA 0.049 56.075 56.287 -0.435 0.000 1.108 404 K CB 0.591 32.713 32.500 -0.630 0.000 0.855 404 K HN -0.065 nan 8.250 nan 0.000 0.517 405 V N 0.953 120.632 119.914 -0.392 0.000 2.332 405 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 405 V C 1.881 177.721 176.094 -0.423 0.000 1.055 405 V CA 2.151 64.184 62.300 -0.444 0.000 1.038 405 V CB -0.043 31.362 31.823 -0.696 0.000 0.651 405 V HN 0.269 nan 8.190 nan 0.000 0.450 406 S N -0.651 114.821 115.700 -0.380 0.000 2.356 406 S HA -0.236 4.232 4.470 -0.004 0.000 0.223 406 S C 1.887 176.499 174.600 0.019 0.000 1.032 406 S CA 1.830 59.959 58.200 -0.118 0.000 1.005 406 S CB -0.344 62.827 63.200 -0.048 0.000 0.867 406 S HN 0.816 nan 8.310 nan 0.000 0.449 407 E N 0.544 120.694 120.200 -0.084 0.000 2.058 407 E HA -0.226 4.121 4.350 -0.004 0.000 0.194 407 E C 1.702 178.361 176.600 0.097 0.000 0.997 407 E CA 1.423 57.807 56.400 -0.027 0.000 0.801 407 E CB -0.175 29.450 29.700 -0.124 0.000 0.746 407 E HN 0.737 nan 8.360 nan 0.000 0.450 408 H N -1.491 117.603 119.070 0.041 0.000 2.395 408 H HA -0.063 4.490 4.556 -0.004 0.000 0.299 408 H C 1.895 177.290 175.328 0.112 0.000 1.070 408 H CA 0.743 56.822 56.048 0.051 0.000 1.356 408 H CB -0.072 29.703 29.762 0.022 0.000 1.401 408 H HN 0.196 nan 8.280 nan 0.000 0.524 409 F N 1.274 121.293 119.950 0.114 0.000 2.161 409 F HA -0.199 4.326 4.527 -0.004 0.000 0.300 409 F C 2.173 178.054 175.800 0.135 0.000 1.089 409 F CA 0.665 58.736 58.000 0.118 0.000 1.282 409 F CB -0.235 38.864 39.000 0.165 0.000 1.010 409 F HN 0.067 nan 8.300 nan 0.000 0.485 410 L N -0.350 121.012 121.223 0.232 0.000 2.079 410 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 410 L C 2.174 179.087 176.870 0.072 0.000 1.081 410 L CA 1.581 56.508 54.840 0.146 0.000 0.752 410 L CB -0.892 41.258 42.059 0.151 0.000 0.896 410 L HN 0.046 nan 8.230 nan 0.000 0.433 411 V N -1.359 118.603 119.914 0.080 0.000 2.379 411 V HA -0.192 3.926 4.120 -0.004 0.000 0.245 411 V C 2.455 178.602 176.094 0.089 0.000 1.044 411 V CA 1.684 64.035 62.300 0.085 0.000 1.036 411 V CB -0.478 31.390 31.823 0.075 0.000 0.664 411 V HN 0.482 nan 8.190 nan 0.000 0.453 412 S N 0.347 116.037 115.700 -0.017 0.000 2.402 412 S HA -0.156 4.312 4.470 -0.004 0.000 0.229 412 S C 1.928 176.524 174.600 -0.007 0.000 1.021 412 S CA 1.895 60.056 58.200 -0.065 0.000 0.974 412 S CB -0.223 62.866 63.200 -0.184 0.000 0.800 412 S HN 0.854 nan 8.310 nan 0.000 0.484 413 T N -3.673 110.781 114.554 -0.167 0.000 2.954 413 T HA 0.483 4.831 4.350 -0.004 0.000 0.252 413 T C 1.503 176.275 174.700 0.121 0.000 0.983 413 T CA 0.857 62.929 62.100 -0.048 0.000 0.941 413 T CB 0.394 68.996 68.868 -0.443 0.000 1.141 413 T HN 0.547 nan 8.240 nan 0.000 0.500 414 G N 1.947 110.783 108.800 0.060 0.000 2.179 414 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.260 414 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.260 414 G C -0.045 174.928 174.900 0.122 0.000 0.977 414 G CA 0.612 45.764 45.100 0.085 0.000 0.641 414 G HN 1.083 nan 8.290 nan 0.000 0.533 415 L N -2.587 118.743 121.223 0.179 0.000 2.256 415 L HA 0.951 5.289 4.340 -0.004 0.000 0.261 415 L C -0.121 176.965 176.870 0.360 0.000 1.022 415 L CA -1.266 53.715 54.840 0.236 0.000 0.828 415 L CB 1.022 43.219 42.059 0.229 0.000 1.374 415 L HN -0.015 nan 8.230 nan 0.000 0.436 416 D N -0.550 120.025 120.400 0.292 0.000 2.350 416 D HA 0.129 4.767 4.640 -0.004 0.000 0.249 416 D C 0.540 177.072 176.300 0.388 0.000 1.119 416 D CA -0.092 54.091 54.000 0.305 0.000 0.886 416 D CB 0.909 41.809 40.800 0.167 0.000 1.195 416 D HN 0.520 nan 8.370 nan 0.000 0.437 417 F N 2.964 123.014 119.950 0.167 0.000 2.134 417 F HA -0.149 4.376 4.527 -0.004 0.000 0.299 417 F C 1.575 177.317 175.800 -0.097 0.000 1.097 417 F CA 1.517 59.397 58.000 -0.199 0.000 1.264 417 F CB 0.095 38.901 39.000 -0.324 0.000 1.001 417 F HN 0.418 nan 8.300 nan 0.000 0.479 418 D N 0.256 120.692 120.400 0.060 0.000 2.117 418 D HA -0.162 4.475 4.640 -0.004 0.000 0.198 418 D C 1.825 178.111 176.300 -0.022 0.000 0.982 418 D CA 1.410 55.396 54.000 -0.024 0.000 0.828 418 D CB -0.558 40.290 40.800 0.080 0.000 0.967 418 D HN 0.319 nan 8.370 nan 0.000 0.464 419 D N 0.210 120.629 120.400 0.031 0.000 2.092 419 D HA -0.160 4.477 4.640 -0.004 0.000 0.193 419 D C 1.873 178.209 176.300 0.060 0.000 0.994 419 D CA 0.585 54.589 54.000 0.007 0.000 0.828 419 D CB -0.655 40.123 40.800 -0.037 0.000 0.963 419 D HN 0.199 nan 8.370 nan 0.000 0.450 420 F N 0.504 120.447 119.950 -0.012 0.000 2.161 420 F HA -0.190 4.334 4.527 -0.004 0.000 0.300 420 F C 2.358 178.174 175.800 0.027 0.000 1.089 420 F CA 0.791 58.885 58.000 0.157 0.000 1.282 420 F CB 0.068 39.179 39.000 0.185 0.000 1.010 420 F HN -0.120 nan 8.300 nan 0.000 0.485 421 M N 0.006 119.603 119.600 -0.005 0.000 2.279 421 M HA -0.206 4.271 4.480 -0.004 0.000 0.264 421 M C 1.740 178.126 176.300 0.143 0.000 1.062 421 M CA 1.448 56.687 55.300 -0.102 0.000 1.099 421 M CB -0.906 31.451 32.600 -0.405 0.000 1.394 421 M HN 0.106 nan 8.290 nan 0.000 0.426 422 K N 0.093 120.583 120.400 0.150 0.000 2.442 422 K HA -0.031 4.286 4.320 -0.004 0.000 0.198 422 K C 1.811 178.499 176.600 0.145 0.000 1.042 422 K CA 0.519 56.893 56.287 0.146 0.000 0.958 422 K CB -0.312 32.251 32.500 0.105 0.000 0.766 422 K HN 0.380 nan 8.250 nan 0.000 0.474 423 I N 1.854 122.526 120.570 0.170 0.000 2.399 423 I HA -0.289 3.879 4.170 -0.004 0.000 0.254 423 I C 0.754 176.878 176.117 0.012 0.000 1.146 423 I CA 1.504 62.807 61.300 0.004 0.000 1.412 423 I CB 0.015 37.917 38.000 -0.163 0.000 1.076 423 I HN 0.120 nan 8.210 nan 0.000 0.432 424 D N 0.621 121.048 120.400 0.044 0.000 2.371 424 D HA -0.096 4.542 4.640 -0.004 0.000 0.221 424 D C 2.157 178.417 176.300 -0.067 0.000 0.986 424 D CA 0.568 54.547 54.000 -0.034 0.000 0.899 424 D CB -0.099 40.671 40.800 -0.051 0.000 0.902 424 D HN 0.396 nan 8.370 nan 0.000 0.530 425 L N 0.648 121.872 121.223 0.002 0.000 2.079 425 L HA -0.192 4.146 4.340 -0.004 0.000 0.210 425 L C 2.281 179.249 176.870 0.163 0.000 1.081 425 L CA 1.119 55.988 54.840 0.047 0.000 0.752 425 L CB -0.318 41.755 42.059 0.023 0.000 0.896 425 L HN 0.014 nan 8.230 nan 0.000 0.433 426 A N -0.608 122.296 122.820 0.140 0.000 2.216 426 A HA -0.133 4.185 4.320 -0.004 0.000 0.214 426 A C 1.756 179.474 177.584 0.223 0.000 1.160 426 A CA 1.310 53.511 52.037 0.273 0.000 0.725 426 A CB -0.362 18.705 19.000 0.111 0.000 0.784 426 A HN 0.462 nan 8.150 nan 0.000 0.472 427 N N -0.637 118.086 118.700 0.038 0.000 2.282 427 N HA 0.144 4.882 4.740 -0.004 0.000 0.185 427 N C 0.199 175.628 175.510 -0.134 0.000 1.099 427 N CA 0.226 53.244 53.050 -0.054 0.000 0.878 427 N CB 0.178 38.586 38.487 -0.133 0.000 0.993 427 N HN 0.412 nan 8.380 nan 0.000 0.481 428 L N 2.087 123.207 121.223 -0.172 0.000 2.583 428 L HA 0.280 4.618 4.340 -0.004 0.000 0.239 428 L C 0.032 176.591 176.870 -0.520 0.000 1.347 428 L CA -0.190 54.490 54.840 -0.265 0.000 1.246 428 L CB -0.440 41.470 42.059 -0.248 0.000 1.496 428 L HN -0.092 nan 8.230 nan 0.000 0.413 429 L N 1.886 122.806 121.223 -0.506 0.000 2.485 429 L HA 0.127 4.464 4.340 -0.004 0.000 0.275 429 L C -1.732 174.864 176.870 -0.458 0.000 1.207 429 L CA -1.674 52.766 54.840 -0.667 0.000 0.855 429 L CB 0.040 41.873 42.059 -0.376 0.000 1.114 429 L HN 0.128 nan 8.230 nan 0.000 0.485 430 P HA -0.009 nan 4.420 nan 0.000 0.265 430 P C -0.350 176.859 177.300 -0.151 0.000 1.187 430 P CA 0.253 63.219 63.100 -0.223 0.000 0.766 430 P CB 0.333 31.936 31.700 -0.162 0.000 0.820 431 D N -1.009 119.328 120.400 -0.105 0.000 2.946 431 D HA -0.164 4.473 4.640 -0.004 0.000 0.202 431 D C 0.003 176.262 176.300 -0.069 0.000 1.068 431 D CA 0.664 54.622 54.000 -0.071 0.000 1.011 431 D CB -1.509 39.257 40.800 -0.057 0.000 1.105 431 D HN 0.337 nan 8.370 nan 0.000 0.425 432 L N 1.890 123.058 121.223 -0.092 0.000 2.455 432 L HA 0.170 4.508 4.340 -0.004 0.000 0.272 432 L C -1.534 175.300 176.870 -0.061 0.000 1.174 432 L CA -1.072 53.716 54.840 -0.086 0.000 0.869 432 L CB -0.049 41.949 42.059 -0.101 0.000 1.130 432 L HN -0.260 nan 8.230 nan 0.000 0.474 433 P HA 0.027 nan 4.420 nan 0.000 0.267 433 P C -0.304 176.985 177.300 -0.017 0.000 1.209 433 P CA -0.296 62.786 63.100 -0.029 0.000 0.763 433 P CB 0.450 32.133 31.700 -0.027 0.000 0.816 434 D N 1.062 121.477 120.400 0.025 0.000 2.363 434 D HA -0.122 4.516 4.640 -0.004 0.000 0.226 434 D C 0.751 177.136 176.300 0.141 0.000 1.020 434 D CA 0.429 54.471 54.000 0.069 0.000 0.892 434 D CB -0.689 40.162 40.800 0.084 0.000 0.900 434 D HN 0.251 nan 8.370 nan 0.000 0.531 435 N N 0.874 119.650 118.700 0.126 0.000 2.280 435 N HA -0.015 4.723 4.740 -0.004 0.000 0.192 435 N C -0.168 175.501 175.510 0.266 0.000 1.109 435 N CA -0.118 53.070 53.050 0.230 0.000 0.855 435 N CB -0.062 38.519 38.487 0.155 0.000 0.974 435 N HN 0.232 nan 8.380 nan 0.000 0.482 436 L N 1.550 122.799 121.223 0.044 0.000 2.275 436 L HA 0.351 4.689 4.340 -0.004 0.000 0.288 436 L C 0.484 177.092 176.870 -0.437 0.000 1.046 436 L CA -0.827 53.954 54.840 -0.098 0.000 0.805 436 L CB 1.427 43.302 42.059 -0.306 0.000 1.193 436 L HN 0.071 nan 8.230 nan 0.000 0.426 437 S N 0.958 116.410 115.700 -0.414 0.000 2.646 437 S HA 0.660 5.128 4.470 -0.004 0.000 0.276 437 S C 0.971 175.343 174.600 -0.380 0.000 1.222 437 S CA 0.120 57.725 58.200 -0.991 0.000 1.014 437 S CB 1.659 64.514 63.200 -0.575 0.000 0.991 437 S HN 1.038 nan 8.310 nan 0.000 0.533 438 G N 0.904 109.416 108.800 -0.481 0.000 2.162 438 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.260 438 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.260 438 G C -0.016 174.918 174.900 0.056 0.000 0.976 438 G CA 0.181 45.300 45.100 0.031 0.000 0.655 438 G HN 0.858 nan 8.290 nan 0.000 0.533 439 I N 2.102 122.648 120.570 -0.040 0.000 2.406 439 I HA 0.184 4.351 4.170 -0.004 0.000 0.293 439 I C 0.478 176.649 176.117 0.090 0.000 1.101 439 I CA -0.143 61.189 61.300 0.052 0.000 1.334 439 I CB 0.399 38.365 38.000 -0.058 0.000 1.421 439 I HN 0.336 nan 8.210 nan 0.000 0.513 440 N N 8.450 127.239 118.700 0.149 0.000 2.696 440 N HA 0.179 4.916 4.740 -0.004 0.000 0.308 440 N C -2.170 173.174 175.510 -0.277 0.000 1.915 440 N CA -1.750 51.328 53.050 0.048 0.000 0.906 440 N CB 0.485 39.056 38.487 0.139 0.000 1.284 440 N HN 0.247 nan 8.380 nan 0.000 0.488 441 P HA -0.188 nan 4.420 nan 0.000 0.220 441 P C 0.982 177.962 177.300 -0.533 0.000 1.148 441 P CA 1.107 63.629 63.100 -0.963 0.000 0.803 441 P CB 0.144 31.666 31.700 -0.296 0.000 0.782 442 N N 0.426 118.986 118.700 -0.233 0.000 2.132 442 N HA -0.236 4.501 4.740 -0.004 0.000 0.191 442 N C 2.004 177.407 175.510 -0.179 0.000 1.015 442 N CA 1.556 54.500 53.050 -0.176 0.000 0.864 442 N CB -0.811 37.665 38.487 -0.018 0.000 1.006 442 N HN 0.102 nan 8.380 nan 0.000 0.430 443 R N -0.961 119.469 120.500 -0.116 0.000 2.074 443 R HA 0.002 4.339 4.340 -0.004 0.000 0.218 443 R C 2.176 178.503 176.300 0.045 0.000 1.137 443 R CA 0.915 57.043 56.100 0.047 0.000 0.998 443 R CB -0.297 30.113 30.300 0.183 0.000 0.895 443 R HN 0.580 nan 8.270 nan 0.000 0.442 444 Y N -1.511 118.812 120.300 0.039 0.000 2.395 444 Y HA 0.068 4.616 4.550 -0.003 0.000 0.293 444 Y C 1.711 177.585 175.900 -0.044 0.000 1.123 444 Y CA 0.180 58.277 58.100 -0.005 0.000 1.227 444 Y CB -0.439 37.959 38.460 -0.104 0.000 1.012 444 Y HN -0.252 nan 8.280 nan 0.000 0.552 445 V N 1.173 121.030 119.914 -0.095 0.000 2.427 445 V HA -0.268 3.850 4.120 -0.004 0.000 0.248 445 V C 2.451 178.466 176.094 -0.132 0.000 1.051 445 V CA 1.718 63.969 62.300 -0.081 0.000 1.048 445 V CB -0.661 31.026 31.823 -0.228 0.000 0.666 445 V HN 0.518 nan 8.190 nan 0.000 0.456 446 L N -0.503 120.590 121.223 -0.217 0.000 1.976 446 L HA -0.152 4.186 4.340 -0.004 0.000 0.209 446 L C 2.248 179.077 176.870 -0.068 0.000 1.071 446 L CA 2.249 56.924 54.840 -0.274 0.000 0.746 446 L CB -0.741 41.030 42.059 -0.480 0.000 0.890 446 L HN 0.332 nan 8.230 nan 0.000 0.432 447 Y N 0.173 120.530 120.300 0.094 0.000 2.544 447 Y HA 0.091 4.639 4.550 -0.004 0.000 0.286 447 Y C 1.219 177.175 175.900 0.093 0.000 1.141 447 Y CA 0.005 58.209 58.100 0.174 0.000 1.299 447 Y CB -0.923 37.727 38.460 0.317 0.000 1.030 447 Y HN 0.465 nan 8.280 nan 0.000 0.543 448 Q N 0.771 120.676 119.800 0.175 0.000 2.432 448 Q HA 0.031 4.369 4.340 -0.004 0.000 0.264 448 Q C -0.389 175.657 176.000 0.076 0.000 1.035 448 Q CA -0.349 55.500 55.803 0.078 0.000 0.908 448 Q CB 0.638 29.397 28.738 0.035 0.000 1.280 448 Q HN 0.165 nan 8.270 nan 0.000 0.455 449 D N 0.655 121.085 120.400 0.050 0.000 2.363 449 D HA 0.021 4.659 4.640 -0.004 0.000 0.240 449 D C 0.351 176.681 176.300 0.050 0.000 1.236 449 D CA -0.227 53.807 54.000 0.057 0.000 0.927 449 D CB 1.088 41.909 40.800 0.036 0.000 1.150 449 D HN 0.403 nan 8.370 nan 0.000 0.458 450 V N 1.265 121.219 119.914 0.067 0.000 2.492 450 V HA -0.044 4.073 4.120 -0.004 0.000 0.241 450 V C 2.220 178.349 176.094 0.057 0.000 1.041 450 V CA 0.719 63.061 62.300 0.070 0.000 1.057 450 V CB -0.562 31.340 31.823 0.131 0.000 0.711 450 V HN 0.532 nan 8.190 nan 0.000 0.468 451 L N -0.410 120.843 121.223 0.049 0.000 2.093 451 L HA -0.078 4.260 4.340 -0.004 0.000 0.208 451 L C 0.833 177.686 176.870 -0.029 0.000 1.085 451 L CA 0.910 55.747 54.840 -0.005 0.000 0.755 451 L CB -0.166 41.882 42.059 -0.018 0.000 0.904 451 L HN 0.389 nan 8.230 nan 0.000 0.435 452 C N 0.639 119.935 119.300 -0.007 0.000 3.273 452 C HA 0.306 4.764 4.460 -0.004 0.000 0.227 452 C C -2.257 172.738 174.990 0.009 0.000 1.409 452 C CA -1.390 57.623 59.018 -0.009 0.000 1.516 452 C CB -0.177 27.558 27.740 -0.010 0.000 1.853 452 C HN 0.108 nan 8.230 nan 0.000 0.472 453 P HA 0.147 nan 4.420 nan 0.000 0.273 453 P C 0.757 178.074 177.300 0.029 0.000 1.428 453 P CA 0.367 63.479 63.100 0.021 0.000 0.995 453 P CB 0.465 32.179 31.700 0.023 0.000 1.286 454 L N 2.393 123.630 121.223 0.023 0.000 2.275 454 L HA -0.069 4.269 4.340 -0.004 0.000 0.215 454 L C 1.678 178.579 176.870 0.051 0.000 1.119 454 L CA 0.854 55.738 54.840 0.072 0.000 0.790 454 L CB -0.280 41.855 42.059 0.127 0.000 0.919 454 L HN 0.347 nan 8.230 nan 0.000 0.443 455 L N -0.489 120.701 121.223 -0.055 0.000 2.667 455 L HA 0.039 4.377 4.340 -0.004 0.000 0.232 455 L C 1.952 178.887 176.870 0.109 0.000 1.138 455 L CA 0.529 55.330 54.840 -0.066 0.000 0.921 455 L CB -0.145 41.756 42.059 -0.264 0.000 1.180 455 L HN 0.189 nan 8.230 nan 0.000 0.487 456 E N 0.413 120.666 120.200 0.087 0.000 2.153 456 E HA -0.210 4.137 4.350 -0.004 0.000 0.194 456 E C 1.870 178.501 176.600 0.051 0.000 0.988 456 E CA 1.218 57.662 56.400 0.073 0.000 0.811 456 E CB 0.257 29.985 29.700 0.046 0.000 0.746 456 E HN 0.278 nan 8.360 nan 0.000 0.466 457 Q N -0.481 119.324 119.800 0.008 0.000 2.437 457 Q HA -0.111 4.227 4.340 -0.004 0.000 0.210 457 Q C 1.008 176.861 176.000 -0.245 0.000 0.972 457 Q CA 0.911 56.634 55.803 -0.133 0.000 0.903 457 Q CB -0.067 28.538 28.738 -0.221 0.000 0.967 457 Q HN 0.610 nan 8.270 nan 0.000 0.486 458 H N -0.986 118.111 119.070 0.044 0.000 2.529 458 H HA 0.274 4.828 4.556 -0.004 0.000 0.277 458 H C 0.278 175.675 175.328 0.115 0.000 1.004 458 H CA 0.011 56.097 56.048 0.064 0.000 1.167 458 H CB 0.870 30.633 29.762 0.001 0.000 1.445 458 H HN 0.110 nan 8.280 nan 0.000 0.554 459 I N 1.637 122.309 120.570 0.170 0.000 2.404 459 I HA 0.245 4.413 4.170 -0.004 0.000 0.293 459 I C -0.049 176.120 176.117 0.087 0.000 0.992 459 I CA -0.833 60.562 61.300 0.158 0.000 1.149 459 I CB 1.753 39.852 38.000 0.166 0.000 1.315 459 I HN -0.184 nan 8.210 nan 0.000 0.446 460 R N 6.772 127.314 120.500 0.070 0.000 2.287 460 R HA 0.265 4.603 4.340 -0.004 0.000 0.327 460 R C -1.943 174.382 176.300 0.042 0.000 1.109 460 R CA -1.363 54.759 56.100 0.037 0.000 1.013 460 R CB 0.409 30.716 30.300 0.012 0.000 1.126 460 R HN 0.342 nan 8.270 nan 0.000 0.503 461 P HA -0.223 nan 4.420 nan 0.000 0.215 461 P C 0.859 178.187 177.300 0.046 0.000 1.157 461 P CA 1.159 64.291 63.100 0.053 0.000 0.874 461 P CB 0.410 32.137 31.700 0.046 0.000 0.790 462 E N -0.387 119.831 120.200 0.031 0.000 2.033 462 E HA -0.145 4.203 4.350 -0.004 0.000 0.189 462 E C 1.993 178.599 176.600 0.011 0.000 0.979 462 E CA 1.136 57.550 56.400 0.023 0.000 0.802 462 E CB -0.461 29.249 29.700 0.018 0.000 0.763 462 E HN 0.088 nan 8.360 nan 0.000 0.449 463 K N 0.990 121.389 120.400 -0.002 0.000 2.009 463 K HA -0.163 4.154 4.320 -0.004 0.000 0.210 463 K C 1.651 178.218 176.600 -0.054 0.000 1.049 463 K CA 1.956 58.227 56.287 -0.026 0.000 0.929 463 K CB -0.054 32.424 32.500 -0.035 0.000 0.714 463 K HN -0.046 nan 8.250 nan 0.000 0.440 464 D N 0.062 120.428 120.400 -0.057 0.000 2.097 464 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 464 D C 1.692 177.932 176.300 -0.101 0.000 0.984 464 D CA 1.064 54.975 54.000 -0.148 0.000 0.826 464 D CB -0.203 40.580 40.800 -0.029 0.000 0.973 464 D HN 0.282 nan 8.370 nan 0.000 0.460 465 K N 0.453 120.902 120.400 0.081 0.000 2.044 465 K HA -0.215 4.102 4.320 -0.004 0.000 0.210 465 K C 1.970 178.613 176.600 0.071 0.000 1.049 465 K CA 1.253 57.630 56.287 0.149 0.000 0.927 465 K CB 0.127 32.685 32.500 0.098 0.000 0.713 465 K HN -0.045 nan 8.250 nan 0.000 0.443 466 Q N -0.237 119.573 119.800 0.016 0.000 2.124 466 Q HA -0.193 4.144 4.340 -0.004 0.000 0.202 466 Q C 2.023 178.000 176.000 -0.038 0.000 0.977 466 Q CA 1.787 57.587 55.803 -0.005 0.000 0.850 466 Q CB -0.490 28.245 28.738 -0.005 0.000 0.901 466 Q HN 0.604 nan 8.270 nan 0.000 0.429 467 H N -0.063 118.898 119.070 -0.181 0.000 2.319 467 H HA -0.143 4.411 4.556 -0.004 0.000 0.299 467 H C 1.565 176.765 175.328 -0.213 0.000 1.092 467 H CA 1.862 57.754 56.048 -0.261 0.000 1.302 467 H CB -0.253 29.249 29.762 -0.434 0.000 1.373 467 H HN 0.104 nan 8.280 nan 0.000 0.497 468 F N 0.546 120.406 119.950 -0.150 0.000 2.134 468 F HA -0.058 4.466 4.527 -0.004 0.000 0.299 468 F C 2.826 178.513 175.800 -0.189 0.000 1.097 468 F CA 1.127 59.009 58.000 -0.197 0.000 1.264 468 F CB -1.212 37.733 39.000 -0.091 0.000 1.001 468 F HN 0.380 nan 8.300 nan 0.000 0.479 469 A N 0.064 122.909 122.820 0.043 0.000 1.902 469 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 469 A C 2.409 179.961 177.584 -0.053 0.000 1.181 469 A CA 2.172 54.206 52.037 -0.005 0.000 0.623 469 A CB -1.227 17.774 19.000 0.002 0.000 0.818 469 A HN 0.413 nan 8.150 nan 0.000 0.443 470 S N -0.293 115.350 115.700 -0.095 0.000 2.368 470 S HA -0.134 4.333 4.470 -0.004 0.000 0.225 470 S C 2.035 176.555 174.600 -0.133 0.000 1.030 470 S CA 1.626 59.763 58.200 -0.105 0.000 0.999 470 S CB -0.757 62.377 63.200 -0.109 0.000 0.844 470 S HN 0.433 nan 8.310 nan 0.000 0.459 471 S N 2.507 118.068 115.700 -0.232 0.000 2.382 471 S HA 0.074 4.542 4.470 -0.004 0.000 0.228 471 S C 2.349 176.902 174.600 -0.080 0.000 1.027 471 S CA 1.020 59.102 58.200 -0.196 0.000 0.991 471 S CB -0.888 62.119 63.200 -0.322 0.000 0.823 471 S HN 0.786 nan 8.310 nan 0.000 0.469 472 A N 1.429 124.214 122.820 -0.059 0.000 1.908 472 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 472 A C 2.132 179.703 177.584 -0.021 0.000 1.181 472 A CA 1.826 53.846 52.037 -0.030 0.000 0.627 472 A CB -0.758 18.224 19.000 -0.030 0.000 0.818 472 A HN 0.565 nan 8.150 nan 0.000 0.445 473 Q N -0.632 119.150 119.800 -0.030 0.000 2.020 473 Q HA -0.271 4.067 4.340 -0.004 0.000 0.202 473 Q C 2.266 178.255 176.000 -0.020 0.000 0.982 473 Q CA 1.989 57.778 55.803 -0.023 0.000 0.838 473 Q CB -0.212 28.509 28.738 -0.027 0.000 0.899 473 Q HN 0.809 nan 8.270 nan 0.000 0.423 474 Q N 0.010 119.794 119.800 -0.027 0.000 2.084 474 Q HA -0.150 4.188 4.340 -0.004 0.000 0.202 474 Q C 2.262 178.258 176.000 -0.007 0.000 0.978 474 Q CA 1.415 57.206 55.803 -0.019 0.000 0.844 474 Q CB -0.064 28.660 28.738 -0.023 0.000 0.898 474 Q HN 0.401 nan 8.270 nan 0.000 0.426 475 L N -0.229 121.001 121.223 0.011 0.000 2.141 475 L HA -0.071 4.266 4.340 -0.004 0.000 0.209 475 L C 2.365 179.258 176.870 0.038 0.000 1.094 475 L CA 0.886 55.757 54.840 0.051 0.000 0.763 475 L CB -0.610 41.499 42.059 0.084 0.000 0.908 475 L HN 0.314 nan 8.230 nan 0.000 0.437 476 G N -0.459 108.352 108.800 0.018 0.000 2.442 476 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.219 476 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.219 476 G C 1.507 176.404 174.900 -0.005 0.000 1.141 476 G CA 0.493 45.600 45.100 0.012 0.000 0.763 476 G HN 0.267 nan 8.290 nan 0.000 0.554 477 E N 0.394 120.583 120.200 -0.017 0.000 2.076 477 E HA 0.037 4.384 4.350 -0.004 0.000 0.190 477 E C 2.635 179.199 176.600 -0.061 0.000 0.979 477 E CA 0.202 56.583 56.400 -0.031 0.000 0.807 477 E CB -0.217 29.467 29.700 -0.027 0.000 0.761 477 E HN 0.509 nan 8.360 nan 0.000 0.454 478 I N 1.868 122.386 120.570 -0.086 0.000 2.226 478 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 478 I C 2.494 178.456 176.117 -0.259 0.000 1.100 478 I CA 1.472 62.655 61.300 -0.195 0.000 1.374 478 I CB -0.428 37.421 38.000 -0.251 0.000 1.057 478 I HN 0.060 nan 8.210 nan 0.000 0.413 479 S N 0.932 116.548 115.700 -0.140 0.000 2.419 479 S HA -0.205 4.262 4.470 -0.004 0.000 0.235 479 S C 1.834 176.398 174.600 -0.059 0.000 1.019 479 S CA 0.990 59.147 58.200 -0.072 0.000 0.982 479 S CB -0.479 62.760 63.200 0.066 0.000 0.789 479 S HN 0.442 nan 8.310 nan 0.000 0.490 480 K N 1.383 121.750 120.400 -0.055 0.000 2.283 480 K HA -0.028 4.290 4.320 -0.004 0.000 0.202 480 K C 1.878 178.450 176.600 -0.047 0.000 1.048 480 K CA 1.216 57.481 56.287 -0.036 0.000 0.948 480 K CB -0.121 32.363 32.500 -0.028 0.000 0.742 480 K HN 0.685 nan 8.250 nan 0.000 0.458 481 R N -1.027 119.423 120.500 -0.083 0.000 2.629 481 R HA 0.356 4.693 4.340 -0.004 0.000 0.386 481 R C 0.876 177.121 176.300 -0.092 0.000 1.071 481 R CA 0.083 56.140 56.100 -0.071 0.000 1.104 481 R CB 0.636 30.899 30.300 -0.062 0.000 1.370 481 R HN -0.061 nan 8.270 nan 0.000 0.574 482 A N 0.947 123.695 122.820 -0.120 0.000 2.308 482 A HA 0.490 4.807 4.320 -0.004 0.000 0.217 482 A C 1.324 178.943 177.584 0.058 0.000 1.216 482 A CA 0.309 52.278 52.037 -0.114 0.000 0.864 482 A CB -0.079 18.739 19.000 -0.304 0.000 0.902 482 A HN 0.579 nan 8.150 nan 0.000 0.499 483 G N 1.381 110.196 108.800 0.026 0.000 2.629 483 G HA2 -0.475 3.483 3.960 -0.004 0.000 0.313 483 G HA3 -0.475 3.483 3.960 -0.004 0.000 0.313 483 G C 0.914 175.815 174.900 0.002 0.000 1.217 483 G CA 1.007 46.116 45.100 0.015 0.000 0.994 483 G HN 1.003 nan 8.290 nan 0.000 0.549 484 E N -0.182 119.966 120.200 -0.087 0.000 2.409 484 E HA 0.028 4.376 4.350 -0.004 0.000 0.198 484 E C 1.750 178.226 176.600 -0.207 0.000 1.024 484 E CA 1.653 57.914 56.400 -0.232 0.000 0.861 484 E CB -0.151 29.288 29.700 -0.435 0.000 0.788 484 E HN 0.674 nan 8.360 nan 0.000 0.521 485 Y N -0.017 120.387 120.300 0.173 0.000 2.458 485 Y HA 0.448 4.996 4.550 -0.004 0.000 0.256 485 Y C 2.204 178.247 175.900 0.239 0.000 1.159 485 Y CA -0.036 58.201 58.100 0.228 0.000 1.261 485 Y CB 0.288 38.892 38.460 0.240 0.000 1.119 485 Y HN 0.181 nan 8.280 nan 0.000 0.524 486 A N 0.435 123.447 122.820 0.320 0.000 1.948 486 A HA -0.299 4.019 4.320 -0.004 0.000 0.220 486 A C 1.987 179.732 177.584 0.268 0.000 1.177 486 A CA 2.247 54.438 52.037 0.258 0.000 0.636 486 A CB -1.342 17.745 19.000 0.145 0.000 0.815 486 A HN 0.688 nan 8.150 nan 0.000 0.449 487 Y N 0.779 121.148 120.300 0.116 0.000 2.256 487 Y HA -0.210 4.337 4.550 -0.004 0.000 0.288 487 Y C 1.836 177.786 175.900 0.084 0.000 1.155 487 Y CA 1.139 59.286 58.100 0.077 0.000 1.203 487 Y CB -1.067 37.412 38.460 0.031 0.000 0.980 487 Y HN 0.447 nan 8.280 nan 0.000 0.530 488 I N -3.518 116.704 120.570 -0.579 0.000 2.617 488 I HA -0.020 4.147 4.170 -0.004 0.000 0.256 488 I C 1.484 177.355 176.117 -0.410 0.000 1.167 488 I CA 1.008 61.974 61.300 -0.557 0.000 1.469 488 I CB -0.705 36.889 38.000 -0.676 0.000 1.098 488 I HN 0.073 nan 8.210 nan 0.000 0.436 489 F N 1.907 121.766 119.950 -0.153 0.000 2.234 489 F HA -0.034 4.491 4.527 -0.004 0.000 0.296 489 F C 2.578 178.361 175.800 -0.029 0.000 1.089 489 F CA 1.423 59.364 58.000 -0.099 0.000 1.343 489 F CB -0.436 38.489 39.000 -0.123 0.000 1.040 489 F HN 0.103 nan 8.300 nan 0.000 0.498 490 E N 0.536 120.824 120.200 0.147 0.000 2.058 490 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 490 E C 2.038 178.701 176.600 0.105 0.000 0.997 490 E CA 2.256 58.723 56.400 0.112 0.000 0.801 490 E CB -0.649 29.118 29.700 0.111 0.000 0.746 490 E HN 0.221 nan 8.360 nan 0.000 0.450 491 T N 1.022 115.630 114.554 0.090 0.000 2.665 491 T HA -0.179 4.168 4.350 -0.004 0.000 0.268 491 T C 1.672 176.504 174.700 0.219 0.000 1.035 491 T CA 1.594 63.786 62.100 0.153 0.000 1.151 491 T CB -0.249 68.699 68.868 0.133 0.000 0.862 491 T HN 0.194 nan 8.240 nan 0.000 0.438 492 Q N 0.694 120.554 119.800 0.101 0.000 2.119 492 Q HA 0.089 4.427 4.340 -0.004 0.000 0.201 492 Q C 2.735 178.762 176.000 0.044 0.000 0.972 492 Q CA 1.437 57.279 55.803 0.064 0.000 0.847 492 Q CB -0.876 27.862 28.738 -0.000 0.000 0.903 492 Q HN 0.585 nan 8.270 nan 0.000 0.433 493 A N 1.302 124.159 122.820 0.062 0.000 1.883 493 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 493 A C 2.136 179.726 177.584 0.010 0.000 1.186 493 A CA 1.732 53.792 52.037 0.038 0.000 0.624 493 A CB -0.587 18.445 19.000 0.053 0.000 0.822 493 A HN 0.410 nan 8.150 nan 0.000 0.444 494 Q N -1.274 118.558 119.800 0.053 0.000 2.084 494 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 494 Q C 2.120 178.042 176.000 -0.130 0.000 0.978 494 Q CA 1.357 57.182 55.803 0.037 0.000 0.844 494 Q CB -0.344 28.506 28.738 0.187 0.000 0.898 494 Q HN 0.569 nan 8.270 nan 0.000 0.426 495 L N 1.605 122.719 121.223 -0.182 0.000 1.989 495 L HA -0.210 4.128 4.340 -0.004 0.000 0.211 495 L C 1.755 178.363 176.870 -0.436 0.000 1.071 495 L CA 1.786 56.279 54.840 -0.578 0.000 0.749 495 L CB -0.737 41.058 42.059 -0.440 0.000 0.890 495 L HN 0.191 nan 8.230 nan 0.000 0.431 496 N N -0.148 118.409 118.700 -0.238 0.000 2.104 496 N HA -0.190 4.548 4.740 -0.004 0.000 0.190 496 N C 1.775 177.187 175.510 -0.164 0.000 1.024 496 N CA 1.654 54.601 53.050 -0.171 0.000 0.853 496 N CB -0.269 38.205 38.487 -0.022 0.000 1.008 496 N HN 0.533 nan 8.380 nan 0.000 0.424 497 A N 1.462 124.201 122.820 -0.135 0.000 1.908 497 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 497 A C 2.255 179.736 177.584 -0.172 0.000 1.181 497 A CA 1.044 53.013 52.037 -0.114 0.000 0.627 497 A CB -0.767 18.184 19.000 -0.081 0.000 0.818 497 A HN 0.240 nan 8.150 nan 0.000 0.445 498 L N -0.154 120.912 121.223 -0.262 0.000 2.046 498 L HA -0.121 4.217 4.340 -0.004 0.000 0.208 498 L C 2.281 178.942 176.870 -0.348 0.000 1.077 498 L CA 1.727 56.374 54.840 -0.322 0.000 0.747 498 L CB -0.533 41.242 42.059 -0.472 0.000 0.896 498 L HN 0.418 nan 8.230 nan 0.000 0.432 499 L N -0.867 120.080 121.223 -0.460 0.000 2.093 499 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 499 L C 2.667 179.342 176.870 -0.324 0.000 1.085 499 L CA 1.046 55.550 54.840 -0.559 0.000 0.755 499 L CB -0.993 40.397 42.059 -1.115 0.000 0.904 499 L HN 0.373 nan 8.230 nan 0.000 0.435 500 A N 0.219 122.936 122.820 -0.173 0.000 1.877 500 A HA -0.237 4.080 4.320 -0.004 0.000 0.216 500 A C 2.216 179.777 177.584 -0.040 0.000 1.186 500 A CA 1.797 53.839 52.037 0.007 0.000 0.620 500 A CB -0.740 18.285 19.000 0.043 0.000 0.822 500 A HN 0.313 nan 8.150 nan 0.000 0.443 501 L N -0.187 120.983 121.223 -0.090 0.000 2.046 501 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 501 L C 2.262 179.061 176.870 -0.119 0.000 1.077 501 L CA 2.580 57.364 54.840 -0.093 0.000 0.747 501 L CB -0.570 41.424 42.059 -0.108 0.000 0.896 501 L HN 0.459 nan 8.230 nan 0.000 0.432 502 K N -0.543 119.764 120.400 -0.155 0.000 2.097 502 K HA -0.141 4.177 4.320 -0.004 0.000 0.206 502 K C 2.094 178.633 176.600 -0.103 0.000 1.049 502 K CA 1.685 57.876 56.287 -0.160 0.000 0.933 502 K CB -0.180 32.205 32.500 -0.192 0.000 0.717 502 K HN 0.399 nan 8.250 nan 0.000 0.442 503 I N 0.167 120.698 120.570 -0.065 0.000 2.202 503 I HA -0.280 3.888 4.170 -0.004 0.000 0.242 503 I C 2.488 178.604 176.117 -0.002 0.000 1.091 503 I CA 1.097 62.395 61.300 -0.003 0.000 1.368 503 I CB -0.348 37.691 38.000 0.066 0.000 1.058 503 I HN 0.248 nan 8.210 nan 0.000 0.410 504 S N 0.991 116.687 115.700 -0.006 0.000 2.365 504 S HA -0.194 4.274 4.470 -0.004 0.000 0.225 504 S C 2.020 176.616 174.600 -0.007 0.000 1.039 504 S CA 1.586 59.790 58.200 0.006 0.000 1.033 504 S CB -0.301 62.903 63.200 0.007 0.000 0.887 504 S HN 0.312 nan 8.310 nan 0.000 0.447 505 I N 0.551 121.086 120.570 -0.059 0.000 2.233 505 I HA -0.125 4.043 4.170 -0.004 0.000 0.243 505 I C 2.601 178.684 176.117 -0.056 0.000 1.093 505 I CA 1.420 62.665 61.300 -0.091 0.000 1.380 505 I CB -0.762 37.081 38.000 -0.262 0.000 1.067 505 I HN 0.309 nan 8.210 nan 0.000 0.413 506 T N 0.057 114.578 114.554 -0.055 0.000 2.708 506 T HA -0.150 4.197 4.350 -0.004 0.000 0.266 506 T C 2.098 176.798 174.700 0.000 0.000 1.037 506 T CA 1.868 63.957 62.100 -0.018 0.000 1.146 506 T CB -0.206 68.653 68.868 -0.014 0.000 0.865 506 T HN 0.246 nan 8.240 nan 0.000 0.435 507 S N 0.844 116.547 115.700 0.005 0.000 2.383 507 S HA 0.006 4.474 4.470 -0.004 0.000 0.227 507 S C 2.431 177.033 174.600 0.003 0.000 1.026 507 S CA 0.965 59.173 58.200 0.014 0.000 0.981 507 S CB -0.774 62.442 63.200 0.028 0.000 0.818 507 S HN 0.636 nan 8.310 nan 0.000 0.472 508 G N 2.361 111.154 108.800 -0.012 0.000 2.418 508 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.217 508 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.217 508 G C 1.275 176.093 174.900 -0.137 0.000 1.158 508 G CA 0.624 45.679 45.100 -0.075 0.000 0.771 508 G HN 0.380 nan 8.290 nan 0.000 0.545 509 I N 0.872 121.408 120.570 -0.056 0.000 2.163 509 I HA -0.152 4.015 4.170 -0.004 0.000 0.243 509 I C 2.883 179.010 176.117 0.017 0.000 1.085 509 I CA 1.032 62.327 61.300 -0.009 0.000 1.347 509 I CB -1.082 36.945 38.000 0.046 0.000 1.044 509 I HN 0.233 nan 8.210 nan 0.000 0.408 510 Q N 0.575 120.382 119.800 0.012 0.000 2.050 510 Q HA -0.228 4.109 4.340 -0.004 0.000 0.202 510 Q C 2.263 178.296 176.000 0.055 0.000 0.980 510 Q CA 1.457 57.279 55.803 0.032 0.000 0.840 510 Q CB -0.381 28.369 28.738 0.020 0.000 0.898 510 Q HN 0.521 nan 8.270 nan 0.000 0.424 511 K N 0.222 120.637 120.400 0.026 0.000 2.025 511 K HA -0.078 4.239 4.320 -0.004 0.000 0.207 511 K C 2.028 178.648 176.600 0.034 0.000 1.049 511 K CA 1.133 57.439 56.287 0.030 0.000 0.933 511 K CB -0.031 32.484 32.500 0.026 0.000 0.714 511 K HN 0.123 nan 8.250 nan 0.000 0.438 512 A N 0.226 123.042 122.820 -0.006 0.000 1.898 512 A HA -0.181 4.137 4.320 -0.004 0.000 0.216 512 A C 2.052 179.678 177.584 0.071 0.000 1.181 512 A CA 1.248 53.289 52.037 0.006 0.000 0.620 512 A CB -0.862 18.056 19.000 -0.138 0.000 0.819 512 A HN 0.549 nan 8.150 nan 0.000 0.442 513 Y N 0.548 120.838 120.300 -0.017 0.000 2.181 513 Y HA -0.240 4.307 4.550 -0.005 0.000 0.288 513 Y C 2.555 178.451 175.900 -0.007 0.000 1.146 513 Y CA 2.270 60.357 58.100 -0.022 0.000 1.164 513 Y CB -0.260 38.140 38.460 -0.101 0.000 0.982 513 Y HN 0.353 nan 8.280 nan 0.000 0.515 514 R N 0.180 120.730 120.500 0.084 0.000 2.096 514 R HA -0.173 4.165 4.340 -0.004 0.000 0.235 514 R C 1.412 177.693 176.300 -0.031 0.000 1.127 514 R CA 1.927 58.042 56.100 0.025 0.000 0.968 514 R CB -0.313 30.023 30.300 0.060 0.000 0.861 514 R HN 0.304 nan 8.270 nan 0.000 0.440 515 N N -0.376 118.318 118.700 -0.010 0.000 2.467 515 N HA 0.034 4.771 4.740 -0.004 0.000 0.184 515 N C 0.680 176.179 175.510 -0.018 0.000 1.106 515 N CA 1.140 54.188 53.050 -0.003 0.000 0.892 515 N CB 0.724 39.228 38.487 0.028 0.000 0.969 515 N HN 0.522 nan 8.380 nan 0.000 0.454 516 G N 1.125 109.891 108.800 -0.056 0.000 2.147 516 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.244 516 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.244 516 G C -0.278 174.638 174.900 0.026 0.000 1.005 516 G CA 0.173 45.249 45.100 -0.039 0.000 0.713 516 G HN 0.370 nan 8.290 nan 0.000 0.515 517 D N 0.556 120.990 120.400 0.057 0.000 2.508 517 D HA 0.285 4.922 4.640 -0.004 0.000 0.224 517 D C 1.644 178.020 176.300 0.127 0.000 1.171 517 D CA -0.259 53.796 54.000 0.091 0.000 1.006 517 D CB 0.032 40.907 40.800 0.126 0.000 1.073 517 D HN 0.440 nan 8.370 nan 0.000 0.513 518 K N 1.409 121.865 120.400 0.093 0.000 2.211 518 K HA -0.098 4.220 4.320 -0.004 0.000 0.203 518 K C 1.474 178.133 176.600 0.098 0.000 1.050 518 K CA 0.737 57.081 56.287 0.094 0.000 0.945 518 K CB 0.455 32.945 32.500 -0.016 0.000 0.732 518 K HN 0.469 nan 8.250 nan 0.000 0.451 519 E N 0.032 120.286 120.200 0.089 0.000 2.077 519 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 519 E C 2.037 178.723 176.600 0.144 0.000 0.989 519 E CA 0.967 57.417 56.400 0.084 0.000 0.800 519 E CB -0.119 29.612 29.700 0.052 0.000 0.746 519 E HN 0.313 nan 8.360 nan 0.000 0.452 520 H N 1.292 120.397 119.070 0.060 0.000 2.321 520 H HA -0.055 4.499 4.556 -0.004 0.000 0.300 520 H C 2.127 177.515 175.328 0.099 0.000 1.087 520 H CA 1.253 57.345 56.048 0.072 0.000 1.319 520 H CB -0.337 29.468 29.762 0.072 0.000 1.379 520 H HN 0.086 nan 8.280 nan 0.000 0.501 521 L N -0.518 120.850 121.223 0.241 0.000 2.042 521 L HA -0.196 4.141 4.340 -0.004 0.000 0.210 521 L C 2.887 179.864 176.870 0.179 0.000 1.076 521 L CA 1.564 56.515 54.840 0.185 0.000 0.749 521 L CB -0.583 41.602 42.059 0.210 0.000 0.893 521 L HN 0.229 nan 8.230 nan 0.000 0.432 522 S N -0.540 115.251 115.700 0.151 0.000 2.368 522 S HA -0.159 4.309 4.470 -0.004 0.000 0.224 522 S C 2.150 176.821 174.600 0.119 0.000 1.029 522 S CA 1.147 59.410 58.200 0.105 0.000 0.988 522 S CB -0.092 63.149 63.200 0.069 0.000 0.838 522 S HN 0.443 nan 8.310 nan 0.000 0.462 523 A N 1.522 124.430 122.820 0.146 0.000 1.883 523 A HA -0.026 4.292 4.320 -0.004 0.000 0.217 523 A C 2.186 179.878 177.584 0.179 0.000 1.186 523 A CA 1.617 53.735 52.037 0.135 0.000 0.624 523 A CB -0.874 18.191 19.000 0.107 0.000 0.822 523 A HN 0.574 nan 8.150 nan 0.000 0.444 524 L N -0.859 120.519 121.223 0.257 0.000 1.994 524 L HA -0.197 4.140 4.340 -0.004 0.000 0.208 524 L C 3.129 180.238 176.870 0.398 0.000 1.071 524 L CA 1.194 56.216 54.840 0.304 0.000 0.745 524 L CB -0.635 41.617 42.059 0.322 0.000 0.892 524 L HN 0.427 nan 8.230 nan 0.000 0.431 525 A N -0.392 122.591 122.820 0.271 0.000 1.940 525 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 525 A C 2.211 179.870 177.584 0.125 0.000 1.176 525 A CA 1.628 53.727 52.037 0.104 0.000 0.631 525 A CB -0.291 18.674 19.000 -0.059 0.000 0.814 525 A HN 0.390 nan 8.150 nan 0.000 0.446 526 E N -0.273 119.995 120.200 0.113 0.000 2.122 526 E HA -0.020 4.328 4.350 -0.004 0.000 0.190 526 E C 1.806 178.462 176.600 0.093 0.000 0.977 526 E CA 1.002 57.450 56.400 0.079 0.000 0.820 526 E CB -0.139 29.594 29.700 0.054 0.000 0.770 526 E HN 0.651 nan 8.360 nan 0.000 0.462 527 K N 0.293 120.761 120.400 0.112 0.000 2.225 527 K HA 0.046 4.363 4.320 -0.004 0.000 0.204 527 K C 1.627 178.288 176.600 0.101 0.000 1.047 527 K CA 0.732 57.073 56.287 0.090 0.000 0.970 527 K CB 0.138 32.679 32.500 0.067 0.000 0.939 527 K HN -0.071 nan 8.250 nan 0.000 0.472 528 D N 0.749 121.223 120.400 0.123 0.000 2.149 528 D HA -0.078 4.560 4.640 -0.004 0.000 0.201 528 D C 1.605 177.922 176.300 0.029 0.000 0.972 528 D CA 0.942 54.978 54.000 0.060 0.000 0.835 528 D CB -0.104 40.717 40.800 0.034 0.000 0.966 528 D HN -0.001 nan 8.370 nan 0.000 0.476 529 F N 0.725 120.702 119.950 0.045 0.000 2.102 529 F HA -0.056 4.468 4.527 -0.004 0.000 0.298 529 F C -0.638 175.201 175.800 0.065 0.000 1.105 529 F CA 0.986 59.017 58.000 0.053 0.000 1.239 529 F CB -1.380 37.646 39.000 0.043 0.000 0.991 529 F HN 0.033 nan 8.300 nan 0.000 0.474 530 P HA -0.237 nan 4.420 nan 0.000 0.216 530 P C 1.455 178.829 177.300 0.123 0.000 1.150 530 P CA 1.666 64.847 63.100 0.135 0.000 0.843 530 P CB -0.199 31.551 31.700 0.083 0.000 0.787 531 Q N -0.759 119.088 119.800 0.079 0.000 2.079 531 Q HA -0.158 4.180 4.340 -0.004 0.000 0.200 531 Q C 2.051 178.059 176.000 0.014 0.000 0.974 531 Q CA 1.041 56.867 55.803 0.038 0.000 0.840 531 Q CB -0.631 28.114 28.738 0.013 0.000 0.898 531 Q HN 0.086 nan 8.270 nan 0.000 0.430 532 L N 0.085 121.297 121.223 -0.017 0.000 2.017 532 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 532 L C 2.183 179.051 176.870 -0.003 0.000 1.073 532 L CA 1.921 56.720 54.840 -0.068 0.000 0.745 532 L CB -0.889 41.064 42.059 -0.177 0.000 0.894 532 L HN 0.327 nan 8.230 nan 0.000 0.432 533 Y N -0.116 120.167 120.300 -0.027 0.000 2.128 533 Y HA -0.340 4.207 4.550 -0.004 0.000 0.284 533 Y C 2.808 178.700 175.900 -0.014 0.000 1.154 533 Y CA 2.260 60.362 58.100 0.004 0.000 1.149 533 Y CB -0.262 38.231 38.460 0.055 0.000 0.976 533 Y HN 0.389 nan 8.280 nan 0.000 0.505 534 Q N 0.107 120.021 119.800 0.190 0.000 2.124 534 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 534 Q C 2.158 178.153 176.000 -0.008 0.000 0.977 534 Q CA 2.206 58.066 55.803 0.094 0.000 0.850 534 Q CB -0.359 28.432 28.738 0.088 0.000 0.901 534 Q HN 0.604 nan 8.270 nan 0.000 0.429 535 M N -1.366 118.214 119.600 -0.034 0.000 2.229 535 M HA -0.137 4.340 4.480 -0.004 0.000 0.264 535 M C 1.902 178.132 176.300 -0.116 0.000 1.063 535 M CA 0.928 56.186 55.300 -0.071 0.000 1.114 535 M CB 0.008 32.552 32.600 -0.093 0.000 1.387 535 M HN 0.079 nan 8.290 nan 0.000 0.420 536 V N 0.377 120.184 119.914 -0.178 0.000 2.295 536 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 536 V C 2.077 178.009 176.094 -0.270 0.000 1.049 536 V CA 1.865 64.008 62.300 -0.261 0.000 1.024 536 V CB -0.742 30.892 31.823 -0.315 0.000 0.648 536 V HN 0.472 nan 8.190 nan 0.000 0.447 537 E N 0.001 120.054 120.200 -0.245 0.000 2.058 537 E HA -0.247 4.100 4.350 -0.004 0.000 0.194 537 E C 2.003 178.529 176.600 -0.122 0.000 0.997 537 E CA 1.556 57.846 56.400 -0.183 0.000 0.801 537 E CB -0.246 29.390 29.700 -0.107 0.000 0.746 537 E HN 0.603 nan 8.360 nan 0.000 0.450 538 D N 0.260 120.615 120.400 -0.075 0.000 2.144 538 D HA -0.154 4.483 4.640 -0.004 0.000 0.199 538 D C 1.655 177.927 176.300 -0.046 0.000 0.984 538 D CA 0.698 54.673 54.000 -0.041 0.000 0.834 538 D CB -0.355 40.438 40.800 -0.011 0.000 0.955 538 D HN 0.083 nan 8.370 nan 0.000 0.465 539 F N 1.403 121.222 119.950 -0.219 0.000 2.134 539 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 539 F C 2.550 178.185 175.800 -0.275 0.000 1.097 539 F CA 1.447 59.287 58.000 -0.266 0.000 1.264 539 F CB -0.417 38.340 39.000 -0.403 0.000 1.001 539 F HN -0.137 nan 8.300 nan 0.000 0.479 540 S N -0.136 115.285 115.700 -0.464 0.000 2.383 540 S HA -0.210 4.258 4.470 -0.004 0.000 0.229 540 S C 1.840 176.379 174.600 -0.102 0.000 1.030 540 S CA 1.880 59.849 58.200 -0.385 0.000 1.002 540 S CB -0.591 62.436 63.200 -0.288 0.000 0.829 540 S HN 0.476 nan 8.310 nan 0.000 0.467 541 D N 0.623 120.961 120.400 -0.104 0.000 2.117 541 D HA -0.075 4.563 4.640 -0.004 0.000 0.198 541 D C 2.107 178.381 176.300 -0.042 0.000 0.982 541 D CA 1.253 55.227 54.000 -0.043 0.000 0.828 541 D CB -0.604 40.175 40.800 -0.034 0.000 0.967 541 D HN 0.491 nan 8.370 nan 0.000 0.464 542 Q N -0.010 119.737 119.800 -0.090 0.000 2.079 542 Q HA -0.123 4.215 4.340 -0.004 0.000 0.200 542 Q C 1.949 177.912 176.000 -0.062 0.000 0.974 542 Q CA 1.073 56.836 55.803 -0.068 0.000 0.840 542 Q CB -0.709 27.986 28.738 -0.072 0.000 0.898 542 Q HN 0.284 nan 8.270 nan 0.000 0.430 543 F N 0.183 119.944 119.950 -0.315 0.000 2.134 543 F HA -0.154 4.371 4.527 -0.004 0.000 0.299 543 F C 2.445 178.298 175.800 0.088 0.000 1.097 543 F CA 1.729 59.642 58.000 -0.145 0.000 1.264 543 F CB -0.825 38.047 39.000 -0.213 0.000 1.001 543 F HN 0.186 nan 8.300 nan 0.000 0.479 544 S N 0.070 115.805 115.700 0.059 0.000 2.370 544 S HA -0.284 4.184 4.470 -0.004 0.000 0.226 544 S C 2.338 176.940 174.600 0.002 0.000 1.033 544 S CA 1.633 59.846 58.200 0.022 0.000 1.011 544 S CB -0.514 62.712 63.200 0.044 0.000 0.852 544 S HN 0.533 nan 8.310 nan 0.000 0.457 545 R N 0.596 121.092 120.500 -0.007 0.000 2.080 545 R HA -0.144 4.193 4.340 -0.004 0.000 0.236 545 R C 2.677 178.987 176.300 0.018 0.000 1.137 545 R CA 2.075 58.176 56.100 0.002 0.000 0.943 545 R CB -0.497 29.812 30.300 0.016 0.000 0.846 545 R HN 0.624 nan 8.270 nan 0.000 0.431 546 Q N -0.371 119.453 119.800 0.041 0.000 2.020 546 Q HA -0.237 4.100 4.340 -0.004 0.000 0.202 546 Q C 1.926 177.956 176.000 0.050 0.000 0.982 546 Q CA 1.716 57.615 55.803 0.160 0.000 0.838 546 Q CB -0.407 28.375 28.738 0.073 0.000 0.899 546 Q HN 0.566 nan 8.270 nan 0.000 0.423 547 W N 1.421 122.514 121.300 -0.345 0.000 2.318 547 W HA -0.241 4.416 4.660 -0.004 0.000 0.313 547 W C 1.580 178.032 176.519 -0.112 0.000 1.221 547 W CA 1.953 59.128 57.345 -0.283 0.000 1.266 547 W CB -0.248 28.979 29.460 -0.389 0.000 1.150 547 W HN 0.371 nan 8.180 nan 0.000 0.496 548 Q N -0.286 119.628 119.800 0.190 0.000 2.369 548 Q HA -0.240 4.098 4.340 -0.004 0.000 0.206 548 Q C 2.024 178.023 176.000 -0.003 0.000 0.963 548 Q CA 1.449 57.323 55.803 0.119 0.000 0.894 548 Q CB -0.243 28.551 28.738 0.094 0.000 0.965 548 Q HN 0.252 nan 8.270 nan 0.000 0.475 549 Q N 1.294 121.069 119.800 -0.042 0.000 2.172 549 Q HA -0.150 4.188 4.340 -0.004 0.000 0.200 549 Q C 1.070 177.051 176.000 -0.032 0.000 0.964 549 Q CA 1.607 57.349 55.803 -0.102 0.000 0.855 549 Q CB 0.305 28.879 28.738 -0.274 0.000 0.918 549 Q HN 0.399 nan 8.270 nan 0.000 0.444 550 E N -0.844 119.348 120.200 -0.014 0.000 2.290 550 E HA 0.171 4.519 4.350 -0.004 0.000 0.197 550 E C -0.143 176.388 176.600 -0.115 0.000 0.948 550 E CA 0.169 56.581 56.400 0.021 0.000 0.895 550 E CB 0.426 30.161 29.700 0.058 0.000 0.865 550 E HN 0.332 nan 8.360 nan 0.000 0.486 551 N N 0.455 118.986 118.700 -0.282 0.000 2.312 551 N HA 0.236 4.973 4.740 -0.004 0.000 0.296 551 N C -0.978 174.448 175.510 -0.140 0.000 1.193 551 N CA -0.736 52.092 53.050 -0.370 0.000 0.773 551 N CB 1.910 39.783 38.487 -1.023 0.000 1.435 551 N HN -0.184 nan 8.380 nan 0.000 0.484 552 K N 0.536 120.921 120.400 -0.024 0.000 2.286 552 K HA 0.067 4.384 4.320 -0.004 0.000 0.256 552 K C 0.880 177.606 176.600 0.210 0.000 0.999 552 K CA -0.255 56.093 56.287 0.101 0.000 0.908 552 K CB 0.715 33.318 32.500 0.173 0.000 0.981 552 K HN 0.442 nan 8.250 nan 0.000 0.500 553 I N 1.468 122.067 120.570 0.050 0.000 2.361 553 I HA -0.145 4.023 4.170 -0.004 0.000 0.251 553 I C 0.175 176.282 176.117 -0.018 0.000 1.133 553 I CA 0.964 62.249 61.300 -0.025 0.000 1.413 553 I CB -0.039 37.785 38.000 -0.293 0.000 1.073 553 I HN 0.330 nan 8.210 nan 0.000 0.424 554 F N 1.215 121.277 119.950 0.187 0.000 2.572 554 F HA 0.397 4.921 4.527 -0.004 0.000 0.370 554 F C 1.714 177.643 175.800 0.215 0.000 1.103 554 F CA 0.781 58.868 58.000 0.144 0.000 1.286 554 F CB -0.111 38.952 39.000 0.106 0.000 1.105 554 F HN 0.211 nan 8.300 nan 0.000 0.583 555 G N 1.737 110.689 108.800 0.254 0.000 2.284 555 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.230 555 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.230 555 G C 0.902 175.670 174.900 -0.220 0.000 1.021 555 G CA 0.202 45.405 45.100 0.171 0.000 0.619 555 G HN 0.651 nan 8.290 nan 0.000 0.510 556 L N 2.476 123.418 121.223 -0.468 0.000 2.191 556 L HA 0.086 4.423 4.340 -0.004 0.000 0.212 556 L C 2.582 179.166 176.870 -0.477 0.000 1.103 556 L CA 2.952 57.236 54.840 -0.927 0.000 0.769 556 L CB -0.559 40.962 42.059 -0.896 0.000 0.908 556 L HN 0.546 nan 8.230 nan 0.000 0.438 557 D N -2.548 117.681 120.400 -0.284 0.000 2.182 557 D HA -0.222 4.416 4.640 -0.004 0.000 0.201 557 D C 1.739 177.897 176.300 -0.238 0.000 0.986 557 D CA 1.839 55.714 54.000 -0.209 0.000 0.847 557 D CB -0.841 39.876 40.800 -0.138 0.000 0.942 557 D HN 0.301 nan 8.370 nan 0.000 0.467 558 T N 0.394 114.788 114.554 -0.266 0.000 2.857 558 T HA 0.063 4.410 4.350 -0.004 0.000 0.266 558 T C 2.116 176.548 174.700 -0.447 0.000 1.048 558 T CA 0.644 62.553 62.100 -0.318 0.000 1.139 558 T CB -0.153 68.556 68.868 -0.266 0.000 0.874 558 T HN 0.196 nan 8.240 nan 0.000 0.455 559 I N 0.959 121.254 120.570 -0.458 0.000 2.353 559 I HA -0.116 4.051 4.170 -0.004 0.000 0.248 559 I C 2.259 178.070 176.117 -0.510 0.000 1.119 559 I CA 0.918 61.864 61.300 -0.589 0.000 1.417 559 I CB -0.252 37.415 38.000 -0.554 0.000 1.078 559 I HN 0.094 nan 8.210 nan 0.000 0.421 560 D N 1.113 121.340 120.400 -0.289 0.000 2.123 560 D HA -0.163 4.474 4.640 -0.004 0.000 0.196 560 D C 2.244 178.471 176.300 -0.121 0.000 0.992 560 D CA 1.425 55.354 54.000 -0.118 0.000 0.833 560 D CB -0.131 40.608 40.800 -0.103 0.000 0.954 560 D HN 0.327 nan 8.370 nan 0.000 0.455 561 I N 0.600 121.042 120.570 -0.214 0.000 2.179 561 I HA -0.247 3.920 4.170 -0.004 0.000 0.242 561 I C 2.545 178.527 176.117 -0.225 0.000 1.088 561 I CA 1.022 62.208 61.300 -0.191 0.000 1.357 561 I CB -0.065 37.800 38.000 -0.227 0.000 1.051 561 I HN -0.082 nan 8.210 nan 0.000 0.409 562 R N -0.078 120.131 120.500 -0.485 0.000 2.073 562 R HA -0.152 4.186 4.340 -0.004 0.000 0.234 562 R C 2.320 178.626 176.300 0.010 0.000 1.134 562 R CA 1.518 57.275 56.100 -0.571 0.000 0.952 562 R CB -0.414 29.218 30.300 -1.114 0.000 0.850 562 R HN 0.184 nan 8.270 nan 0.000 0.433 563 F N 0.090 120.043 119.950 0.006 0.000 2.146 563 F HA 0.005 4.530 4.527 -0.004 0.000 0.298 563 F C 2.552 178.366 175.800 0.023 0.000 1.096 563 F CA 1.177 59.211 58.000 0.056 0.000 1.275 563 F CB -1.296 37.708 39.000 0.006 0.000 1.008 563 F HN 0.121 nan 8.300 nan 0.000 0.480 564 G N -0.262 108.648 108.800 0.184 0.000 2.418 564 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.217 564 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.217 564 G C 2.078 177.057 174.900 0.133 0.000 1.158 564 G CA 0.912 46.081 45.100 0.116 0.000 0.771 564 G HN 0.519 nan 8.290 nan 0.000 0.545 565 G N 0.858 109.752 108.800 0.155 0.000 2.421 565 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.216 565 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.216 565 G C 1.747 176.773 174.900 0.210 0.000 1.171 565 G CA 1.073 46.290 45.100 0.195 0.000 0.775 565 G HN 0.416 nan 8.290 nan 0.000 0.543 566 L N 0.616 121.992 121.223 0.255 0.000 2.012 566 L HA 0.023 4.361 4.340 -0.004 0.000 0.210 566 L C 2.732 179.692 176.870 0.151 0.000 1.073 566 L CA 1.460 56.440 54.840 0.234 0.000 0.748 566 L CB -0.591 41.650 42.059 0.304 0.000 0.891 566 L HN 0.230 nan 8.230 nan 0.000 0.431 567 L N -0.541 120.736 121.223 0.090 0.000 2.012 567 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 567 L C 2.631 179.649 176.870 0.246 0.000 1.073 567 L CA 1.765 56.618 54.840 0.021 0.000 0.748 567 L CB -0.638 41.326 42.059 -0.159 0.000 0.891 567 L HN 0.267 nan 8.230 nan 0.000 0.431 568 K N -0.065 120.456 120.400 0.201 0.000 2.147 568 K HA -0.136 4.181 4.320 -0.004 0.000 0.205 568 K C 2.208 178.909 176.600 0.168 0.000 1.049 568 K CA 1.155 57.556 56.287 0.190 0.000 0.936 568 K CB -0.004 32.581 32.500 0.141 0.000 0.722 568 K HN 0.006 nan 8.250 nan 0.000 0.446 569 R N 0.217 120.815 120.500 0.163 0.000 2.115 569 R HA 0.027 4.365 4.340 -0.004 0.000 0.230 569 R C 2.245 178.654 176.300 0.181 0.000 1.111 569 R CA 1.137 57.325 56.100 0.146 0.000 0.976 569 R CB -0.528 29.853 30.300 0.134 0.000 0.870 569 R HN 0.345 nan 8.270 nan 0.000 0.445 570 I N 0.649 121.360 120.570 0.237 0.000 2.252 570 I HA -0.238 3.930 4.170 -0.004 0.000 0.245 570 I C 2.206 178.525 176.117 0.335 0.000 1.102 570 I CA 1.216 62.719 61.300 0.339 0.000 1.385 570 I CB -0.201 38.012 38.000 0.355 0.000 1.064 570 I HN 0.086 nan 8.210 nan 0.000 0.414 571 K N 0.402 120.963 120.400 0.269 0.000 2.097 571 K HA -0.230 4.088 4.320 -0.004 0.000 0.206 571 K C 2.253 178.878 176.600 0.041 0.000 1.049 571 K CA 1.275 57.631 56.287 0.115 0.000 0.933 571 K CB -0.130 32.419 32.500 0.083 0.000 0.717 571 K HN 0.043 nan 8.250 nan 0.000 0.442 572 R N 1.156 121.697 120.500 0.069 0.000 2.081 572 R HA -0.082 4.256 4.340 -0.004 0.000 0.235 572 R C 1.957 178.250 176.300 -0.011 0.000 1.131 572 R CA 1.753 57.869 56.100 0.027 0.000 0.960 572 R CB -0.640 29.686 30.300 0.045 0.000 0.856 572 R HN 0.183 nan 8.270 nan 0.000 0.436 573 A N 0.340 123.175 122.820 0.026 0.000 1.877 573 A HA -0.244 4.073 4.320 -0.004 0.000 0.216 573 A C 2.181 179.587 177.584 -0.298 0.000 1.186 573 A CA 1.690 53.717 52.037 -0.017 0.000 0.620 573 A CB -0.768 18.364 19.000 0.220 0.000 0.822 573 A HN 0.600 nan 8.150 nan 0.000 0.443 574 Q N -0.599 118.895 119.800 -0.511 0.000 2.061 574 Q HA -0.269 4.069 4.340 -0.004 0.000 0.204 574 Q C 2.150 177.962 176.000 -0.313 0.000 0.984 574 Q CA 2.067 57.448 55.803 -0.703 0.000 0.846 574 Q CB -0.197 28.223 28.738 -0.529 0.000 0.902 574 Q HN 0.820 nan 8.270 nan 0.000 0.421 575 E N -0.413 119.683 120.200 -0.173 0.000 2.077 575 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 575 E C 2.102 178.661 176.600 -0.067 0.000 0.989 575 E CA 0.802 57.145 56.400 -0.095 0.000 0.800 575 E CB 0.119 29.786 29.700 -0.055 0.000 0.746 575 E HN 0.230 nan 8.360 nan 0.000 0.452 576 R N 0.298 120.757 120.500 -0.068 0.000 2.081 576 R HA -0.109 4.229 4.340 -0.004 0.000 0.235 576 R C 2.591 178.892 176.300 0.001 0.000 1.131 576 R CA 0.885 56.965 56.100 -0.033 0.000 0.960 576 R CB -0.798 29.471 30.300 -0.052 0.000 0.856 576 R HN 0.339 nan 8.270 nan 0.000 0.436 577 L N 0.800 121.995 121.223 -0.046 0.000 2.083 577 L HA -0.173 4.164 4.340 -0.004 0.000 0.209 577 L C 2.312 179.228 176.870 0.076 0.000 1.083 577 L CA 1.431 56.290 54.840 0.032 0.000 0.752 577 L CB -0.393 41.635 42.059 -0.051 0.000 0.899 577 L HN 0.243 nan 8.230 nan 0.000 0.433 578 E N -0.398 119.796 120.200 -0.010 0.000 2.106 578 E HA -0.243 4.104 4.350 -0.004 0.000 0.192 578 E C 2.240 178.856 176.600 0.027 0.000 0.984 578 E CA 0.946 57.343 56.400 -0.004 0.000 0.806 578 E CB -0.030 29.645 29.700 -0.042 0.000 0.750 578 E HN 0.541 nan 8.360 nan 0.000 0.458 579 Q N -0.307 119.519 119.800 0.043 0.000 2.119 579 Q HA -0.158 4.180 4.340 -0.004 0.000 0.201 579 Q C 1.937 178.006 176.000 0.115 0.000 0.972 579 Q CA 1.018 56.857 55.803 0.059 0.000 0.847 579 Q CB -0.116 28.653 28.738 0.053 0.000 0.903 579 Q HN 0.245 nan 8.270 nan 0.000 0.433 580 F N 1.001 120.959 119.950 0.014 0.000 2.146 580 F HA -0.132 4.393 4.527 -0.004 0.000 0.298 580 F C 1.790 177.612 175.800 0.036 0.000 1.096 580 F CA 1.059 59.087 58.000 0.046 0.000 1.275 580 F CB -0.122 38.936 39.000 0.097 0.000 1.008 580 F HN -0.062 nan 8.300 nan 0.000 0.480 581 I N 0.050 120.598 120.570 -0.037 0.000 2.226 581 I HA -0.301 3.866 4.170 -0.004 0.000 0.245 581 I C 2.575 178.603 176.117 -0.148 0.000 1.100 581 I CA 1.626 62.842 61.300 -0.140 0.000 1.374 581 I CB -0.655 37.340 38.000 -0.009 0.000 1.057 581 I HN 0.291 nan 8.210 nan 0.000 0.413 582 S N 0.242 115.893 115.700 -0.081 0.000 2.489 582 S HA 0.089 4.557 4.470 -0.004 0.000 0.228 582 S C 1.774 176.327 174.600 -0.079 0.000 0.995 582 S CA 0.572 58.733 58.200 -0.065 0.000 0.934 582 S CB 0.074 63.255 63.200 -0.032 0.000 0.771 582 S HN 0.635 nan 8.310 nan 0.000 0.522 583 G N 0.767 109.502 108.800 -0.108 0.000 2.176 583 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.253 583 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.253 583 G C 0.674 175.559 174.900 -0.025 0.000 0.979 583 G CA 0.452 45.498 45.100 -0.089 0.000 0.641 583 G HN 0.544 nan 8.290 nan 0.000 0.530 584 Q N -0.302 119.495 119.800 -0.005 0.000 2.135 584 Q HA 0.080 4.418 4.340 -0.004 0.000 0.204 584 Q C 1.677 177.701 176.000 0.040 0.000 0.981 584 Q CA 1.570 57.382 55.803 0.015 0.000 0.856 584 Q CB -0.029 28.718 28.738 0.015 0.000 0.902 584 Q HN 0.961 nan 8.270 nan 0.000 0.425 585 I N -3.342 117.275 120.570 0.078 0.000 2.646 585 I HA 0.309 4.477 4.170 -0.004 0.000 0.299 585 I C -0.337 175.893 176.117 0.188 0.000 1.036 585 I CA -0.902 60.469 61.300 0.119 0.000 1.074 585 I CB 1.894 39.971 38.000 0.129 0.000 1.258 585 I HN -0.230 nan 8.210 nan 0.000 0.430 586 D N 2.836 123.342 120.400 0.177 0.000 2.323 586 D HA 0.094 4.732 4.640 -0.004 0.000 0.209 586 D C 0.387 176.919 176.300 0.386 0.000 0.973 586 D CA 0.818 54.945 54.000 0.212 0.000 0.874 586 D CB 0.357 41.230 40.800 0.123 0.000 0.930 586 D HN 0.764 nan 8.370 nan 0.000 0.521 587 C N -2.129 117.375 119.300 0.339 0.000 3.321 587 C HA 0.654 5.111 4.460 -0.004 0.000 0.329 587 C C -0.869 174.140 174.990 0.031 0.000 1.394 587 C CA -0.986 58.164 59.018 0.220 0.000 1.291 587 C CB 1.355 29.190 27.740 0.158 0.000 1.606 587 C HN -0.128 nan 8.230 nan 0.000 0.463 588 V N 2.535 122.333 119.914 -0.193 0.000 2.293 588 V HA 0.333 4.450 4.120 -0.004 0.000 0.275 588 V C 0.724 176.648 176.094 -0.282 0.000 1.021 588 V CA 0.161 62.278 62.300 -0.304 0.000 0.815 588 V CB 0.656 32.146 31.823 -0.555 0.000 1.025 588 V HN 1.006 nan 8.190 nan 0.000 0.448 589 E N 2.134 122.252 120.200 -0.137 0.000 2.160 589 E HA -0.218 4.130 4.350 -0.004 0.000 0.195 589 E C 1.682 178.204 176.600 -0.131 0.000 0.991 589 E CA 1.377 57.720 56.400 -0.096 0.000 0.810 589 E CB 0.083 29.754 29.700 -0.048 0.000 0.742 589 E HN 0.801 nan 8.360 nan 0.000 0.466 590 E N 0.278 120.382 120.200 -0.160 0.000 2.077 590 E HA -0.134 4.213 4.350 -0.004 0.000 0.193 590 E C 1.617 178.102 176.600 -0.191 0.000 0.989 590 E CA 0.835 57.149 56.400 -0.143 0.000 0.800 590 E CB -0.115 29.508 29.700 -0.129 0.000 0.746 590 E HN 0.256 nan 8.360 nan 0.000 0.452 591 L N 0.965 121.975 121.223 -0.356 0.000 2.599 591 L HA 0.005 4.343 4.340 -0.004 0.000 0.230 591 L C 1.402 178.119 176.870 -0.255 0.000 1.141 591 L CA 0.410 54.984 54.840 -0.443 0.000 0.877 591 L CB -0.077 41.380 42.059 -1.004 0.000 1.009 591 L HN 0.073 nan 8.230 nan 0.000 0.447 592 E N -0.471 119.640 120.200 -0.149 0.000 2.479 592 E HA 0.053 4.401 4.350 -0.004 0.000 0.193 592 E C 0.216 176.811 176.600 -0.009 0.000 1.049 592 E CA 0.110 56.508 56.400 -0.004 0.000 0.870 592 E CB 0.327 30.041 29.700 0.023 0.000 0.944 592 E HN 0.407 nan 8.360 nan 0.000 0.492 593 Q N 1.107 120.886 119.800 -0.035 0.000 2.261 593 Q HA 0.152 4.489 4.340 -0.004 0.000 0.252 593 Q C 0.033 176.028 176.000 -0.008 0.000 0.915 593 Q CA -0.042 55.749 55.803 -0.020 0.000 0.915 593 Q CB 1.190 29.913 28.738 -0.026 0.000 1.204 593 Q HN 0.171 nan 8.270 nan 0.000 0.421 594 E N 2.910 123.110 120.200 -0.000 0.000 2.376 594 E HA 0.099 4.446 4.350 -0.004 0.000 0.266 594 E C -0.642 175.961 176.600 0.006 0.000 1.009 594 E CA -0.150 56.252 56.400 0.004 0.000 0.902 594 E CB 0.495 30.198 29.700 0.005 0.000 0.972 594 E HN 0.462 nan 8.360 nan 0.000 0.439 595 I N 6.113 126.688 120.570 0.009 0.000 2.342 595 I HA 0.173 4.340 4.170 -0.004 0.000 0.291 595 I C 0.067 176.196 176.117 0.020 0.000 1.010 595 I CA -0.517 60.795 61.300 0.019 0.000 1.308 595 I CB 0.667 38.680 38.000 0.022 0.000 1.400 595 I HN 0.424 nan 8.210 nan 0.000 0.488 596 L N 7.007 128.251 121.223 0.034 0.000 2.358 596 L HA 0.525 4.862 4.340 -0.004 0.000 0.268 596 L C -2.205 174.702 176.870 0.062 0.000 1.032 596 L CA -2.079 52.780 54.840 0.031 0.000 0.805 596 L CB 0.488 42.562 42.059 0.025 0.000 1.253 596 L HN 0.305 nan 8.230 nan 0.000 0.452 597 P HA -0.065 nan 4.420 nan 0.000 0.264 597 P C 0.135 177.601 177.300 0.278 0.000 1.183 597 P CA 0.233 63.416 63.100 0.138 0.000 0.763 597 P CB 0.357 32.110 31.700 0.089 0.000 0.807 598 F N 3.065 123.222 119.950 0.346 0.000 2.163 598 F HA -0.097 4.428 4.527 -0.003 0.000 0.297 598 F C 1.051 176.865 175.800 0.022 0.000 1.094 598 F CA 1.106 59.156 58.000 0.083 0.000 1.290 598 F CB 0.303 39.249 39.000 -0.089 0.000 1.017 598 F HN 0.410 nan 8.300 nan 0.000 0.483 599 N N -1.139 117.635 118.700 0.123 0.000 3.039 599 N HA 0.147 4.885 4.740 -0.004 0.000 0.257 599 N C -1.536 174.057 175.510 0.140 0.000 1.497 599 N CA -0.114 52.944 53.050 0.013 0.000 0.861 599 N CB 1.216 39.684 38.487 -0.032 0.000 1.479 599 N HN -0.019 nan 8.380 nan 0.000 0.547 600 D N -0.873 119.584 120.400 0.094 0.000 2.538 600 D HA 0.077 4.714 4.640 -0.004 0.000 0.231 600 D C 0.564 176.910 176.300 0.078 0.000 1.229 600 D CA -0.579 53.481 54.000 0.100 0.000 0.828 600 D CB -0.479 40.344 40.800 0.038 0.000 1.035 600 D HN 0.470 nan 8.370 nan 0.000 0.495 601 F N 0.622 120.528 119.950 -0.074 0.000 2.154 601 F HA -0.169 4.356 4.527 -0.003 0.000 0.301 601 F C 0.658 176.261 175.800 -0.328 0.000 1.087 601 F CA 1.381 59.238 58.000 -0.238 0.000 1.274 601 F CB 0.164 38.968 39.000 -0.326 0.000 1.009 601 F HN -0.048 nan 8.300 nan 0.000 0.485 602 Y N -0.363 120.106 120.300 0.282 0.000 2.660 602 Y HA 0.213 4.760 4.550 -0.004 0.000 0.254 602 Y C 1.668 177.637 175.900 0.116 0.000 1.176 602 Y CA -0.634 57.580 58.100 0.189 0.000 1.195 602 Y CB -0.590 38.008 38.460 0.229 0.000 1.190 602 Y HN -0.046 nan 8.280 nan 0.000 0.535 603 K N 0.790 121.309 120.400 0.199 0.000 2.044 603 K HA -0.217 4.101 4.320 -0.004 0.000 0.210 603 K C 0.309 176.967 176.600 0.097 0.000 1.049 603 K CA 2.516 58.882 56.287 0.131 0.000 0.927 603 K CB 0.004 32.551 32.500 0.079 0.000 0.713 603 K HN 0.334 nan 8.250 nan 0.000 0.443 604 D N -0.489 119.956 120.400 0.074 0.000 2.340 604 D HA -0.033 4.604 4.640 -0.004 0.000 0.220 604 D C 1.087 177.427 176.300 0.067 0.000 1.039 604 D CA 0.228 54.256 54.000 0.047 0.000 0.866 604 D CB 0.403 41.207 40.800 0.007 0.000 0.913 604 D HN 0.173 nan 8.370 nan 0.000 0.523 605 Q N -0.273 119.600 119.800 0.122 0.000 2.403 605 Q HA 0.243 4.581 4.340 -0.004 0.000 0.203 605 Q C 1.445 177.496 176.000 0.085 0.000 0.932 605 Q CA 0.449 56.322 55.803 0.117 0.000 0.945 605 Q CB 0.453 29.299 28.738 0.181 0.000 1.045 605 Q HN 0.249 nan 8.270 nan 0.000 0.511 606 G N 0.307 109.160 108.800 0.088 0.000 2.148 606 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.254 606 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.254 606 G C 0.011 174.947 174.900 0.060 0.000 0.981 606 G CA 0.592 45.730 45.100 0.063 0.000 0.670 606 G HN 0.379 nan 8.290 nan 0.000 0.528 607 L N -3.368 117.905 121.223 0.083 0.000 2.400 607 L HA 0.925 5.263 4.340 -0.004 0.000 0.264 607 L C 1.376 178.306 176.870 0.099 0.000 1.061 607 L CA -0.379 54.498 54.840 0.062 0.000 0.799 607 L CB 0.623 42.692 42.059 0.017 0.000 1.240 607 L HN -0.082 nan 8.230 nan 0.000 0.461 608 T N -0.383 114.220 114.554 0.082 0.000 2.901 608 T HA 0.214 4.562 4.350 -0.004 0.000 0.252 608 T C 1.014 175.848 174.700 0.223 0.000 1.035 608 T CA 0.680 62.840 62.100 0.101 0.000 1.142 608 T CB -0.048 68.852 68.868 0.053 0.000 0.869 608 T HN 0.755 nan 8.240 nan 0.000 0.442 609 A N 0.898 123.833 122.820 0.192 0.000 2.366 609 A HA 0.557 4.875 4.320 -0.004 0.000 0.250 609 A C 0.566 178.309 177.584 0.266 0.000 1.099 609 A CA 0.078 52.271 52.037 0.260 0.000 0.794 609 A CB 0.164 19.269 19.000 0.175 0.000 1.056 609 A HN 0.307 nan 8.150 nan 0.000 0.499 610 T N -1.860 112.825 114.554 0.218 0.000 2.645 610 T HA 0.554 4.901 4.350 -0.004 0.000 0.300 610 T C -0.617 174.208 174.700 0.209 0.000 1.210 610 T CA 0.315 62.528 62.100 0.189 0.000 1.034 610 T CB 1.464 70.276 68.868 -0.093 0.000 1.537 610 T HN 1.005 nan 8.240 nan 0.000 0.492 611 T N 0.864 115.506 114.554 0.145 0.000 2.771 611 T HA 0.739 5.086 4.350 -0.004 0.000 0.281 611 T C -1.153 173.552 174.700 0.008 0.000 0.982 611 T CA -0.206 61.947 62.100 0.088 0.000 0.978 611 T CB 0.402 69.246 68.868 -0.039 0.000 0.930 611 T HN 0.885 nan 8.240 nan 0.000 0.447 612 A N 4.625 127.503 122.820 0.097 0.000 2.530 612 A HA 0.491 4.808 4.320 -0.004 0.000 0.279 612 A C 0.012 177.695 177.584 0.165 0.000 1.109 612 A CA -0.696 51.389 52.037 0.080 0.000 0.763 612 A CB 0.552 19.423 19.000 -0.215 0.000 1.257 612 A HN 0.894 nan 8.150 nan 0.000 0.424 613 N N 1.581 120.372 118.700 0.152 0.000 2.365 613 N HA 0.137 4.874 4.740 -0.004 0.000 0.257 613 N C -0.836 174.768 175.510 0.156 0.000 1.287 613 N CA 0.151 53.308 53.050 0.178 0.000 0.882 613 N CB 0.410 39.014 38.487 0.195 0.000 1.250 613 N HN 0.766 nan 8.380 nan 0.000 0.507 614 Q N 0.214 120.084 119.800 0.118 0.000 2.320 614 Q HA 0.090 4.427 4.340 -0.004 0.000 0.268 614 Q C -0.220 175.813 176.000 0.054 0.000 1.023 614 Q CA -0.740 55.113 55.803 0.082 0.000 0.744 614 Q CB 1.470 30.179 28.738 -0.048 0.000 1.246 614 Q HN 0.365 nan 8.270 nan 0.000 0.462 615 W N 4.835 126.129 121.300 -0.009 0.000 2.318 615 W HA -0.286 4.372 4.660 -0.003 0.000 0.313 615 W C 1.895 178.365 176.519 -0.081 0.000 1.221 615 W CA 2.564 59.846 57.345 -0.106 0.000 1.266 615 W CB 0.025 29.323 29.460 -0.270 0.000 1.150 615 W HN 0.852 nan 8.180 nan 0.000 0.496 616 H N -0.692 118.169 119.070 -0.349 0.000 2.491 616 H HA -0.076 4.478 4.556 -0.004 0.000 0.290 616 H C 1.861 176.964 175.328 -0.376 0.000 1.050 616 H CA 1.722 57.365 56.048 -0.675 0.000 1.309 616 H CB -0.937 28.684 29.762 -0.235 0.000 1.392 616 H HN 0.353 nan 8.280 nan 0.000 0.554 617 L N 0.090 120.946 121.223 -0.612 0.000 2.307 617 L HA 0.086 4.423 4.340 -0.004 0.000 0.211 617 L C 2.532 179.382 176.870 -0.033 0.000 1.099 617 L CA 0.233 54.913 54.840 -0.268 0.000 0.816 617 L CB -0.047 41.887 42.059 -0.209 0.000 0.952 617 L HN 0.111 nan 8.230 nan 0.000 0.455 618 I N 0.310 120.789 120.570 -0.151 0.000 2.353 618 I HA -0.185 3.983 4.170 -0.004 0.000 0.248 618 I C 2.680 178.698 176.117 -0.166 0.000 1.119 618 I CA 1.156 62.350 61.300 -0.177 0.000 1.417 618 I CB -0.302 37.653 38.000 -0.074 0.000 1.078 618 I HN 0.158 nan 8.210 nan 0.000 0.421 619 A N -1.059 121.566 122.820 -0.325 0.000 2.016 619 A HA 0.032 4.350 4.320 -0.004 0.000 0.217 619 A C 1.198 178.674 177.584 -0.180 0.000 1.162 619 A CA 1.325 53.189 52.037 -0.288 0.000 0.662 619 A CB -0.035 18.574 19.000 -0.652 0.000 0.812 619 A HN 0.391 nan 8.150 nan 0.000 0.450 620 T N -3.615 110.831 114.554 -0.180 0.000 2.957 620 T HA 0.476 4.824 4.350 -0.004 0.000 0.336 620 T C -0.003 174.662 174.700 -0.059 0.000 1.462 620 T CA 0.176 62.218 62.100 -0.098 0.000 1.073 620 T CB 1.267 70.072 68.868 -0.105 0.000 1.319 620 T HN 0.547 nan 8.240 nan 0.000 0.485 621 A N 2.282 125.086 122.820 -0.027 0.000 2.238 621 A HA 0.508 4.826 4.320 -0.004 0.000 0.210 621 A C 1.160 178.726 177.584 -0.030 0.000 1.179 621 A CA 0.199 52.225 52.037 -0.018 0.000 0.827 621 A CB -0.146 18.851 19.000 -0.006 0.000 0.856 621 A HN 0.690 nan 8.150 nan 0.000 0.488 622 S N 0.368 116.047 115.700 -0.035 0.000 2.634 622 S HA 0.383 4.851 4.470 -0.004 0.000 0.261 622 S C 0.752 175.326 174.600 -0.043 0.000 1.271 622 S CA 0.110 58.288 58.200 -0.037 0.000 0.985 622 S CB 0.666 63.847 63.200 -0.032 0.000 0.968 622 S HN 0.647 nan 8.310 nan 0.000 0.568 623 T N -1.166 113.355 114.554 -0.055 0.000 2.899 623 T HA 0.488 4.836 4.350 -0.004 0.000 0.295 623 T C 0.524 175.189 174.700 -0.057 0.000 1.033 623 T CA -0.347 61.703 62.100 -0.082 0.000 1.084 623 T CB 0.397 69.196 68.868 -0.116 0.000 0.979 623 T HN 0.611 nan 8.240 nan 0.000 0.532 624 I N 0.927 121.465 120.570 -0.054 0.000 5.007 624 I HA 0.206 4.373 4.170 -0.004 0.000 0.323 624 I C 1.088 177.236 176.117 0.052 0.000 1.195 624 I CA -0.518 60.790 61.300 0.013 0.000 1.407 624 I CB 0.449 38.469 38.000 0.034 0.000 1.544 624 I HN 0.823 nan 8.210 nan 0.000 0.505 625 Y N 0.931 121.198 120.300 -0.056 0.000 2.462 625 Y HA 0.436 4.983 4.550 -0.004 0.000 0.253 625 Y C 0.974 176.833 175.900 -0.069 0.000 1.095 625 Y CA 0.200 58.251 58.100 -0.082 0.000 1.283 625 Y CB -0.843 37.521 38.460 -0.160 0.000 1.138 625 Y HN 0.034 nan 8.280 nan 0.000 0.522 626 T N -0.435 113.713 114.554 -0.677 0.000 2.849 626 T HA 0.435 4.782 4.350 -0.004 0.000 0.284 626 T C 0.352 174.918 174.700 -0.223 0.000 1.004 626 T CA -0.326 61.480 62.100 -0.491 0.000 1.021 626 T CB 1.721 70.263 68.868 -0.543 0.000 1.013 626 T HN 0.192 nan 8.240 nan 0.000 0.527 627 T N 0.000 114.460 114.554 -0.157 0.000 3.816 627 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 627 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 627 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 627 T HN 0.000 nan 8.240 nan 0.000 0.658