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 2q66_1_A DATA FIRST_RESID 5 DATA SEQUENCE KVFGITGPVS TVGATAAENK LNDSLIQELK KEGSFETEQE TANRVQVLKI DATA SEQUENCE LQELAQRFVY EVSKKKNMSD GMARDAGGKI FTYGSYRLGV HGPGSDIDTL DATA SEQUENCE VVVPKHVTRE DFFTVFDSLL RERKELDEIA PVPDAFVPII KIKFSGISIA DATA SEQUENCE LICARLDQPQ VPLSLTLSDK NLLRNLDEKD LRALNGTRVT DEILELVPKP DATA SEQUENCE NVFRIALRAI KLWAQRRAVY ANIFGFPGGV AWAMLVARIC QLYPNACSAV DATA SEQUENCE ILNRFFIILS EWNWPQPVIL KPIEDGPLQV RVWNPKIYAQ DRSHRMPVIT DATA SEQUENCE PAYPSMCATH NITESTKKVI LQEFVRGVQI TNDIFSNKKS WANLFEKNDF DATA SEQUENCE FFRYKFYLEI TAYTRGSDEQ HLKWSGLVES KVRLLVMKLE VLAGIKIAHP DATA SEQUENCE FTKPFESSYC CPTEDDYEMI QDKYGSHKTE TALNALKLVT DENXEEESIK DATA SEQUENCE DAPKAYLSTM YIGLDFNIXX XXXKVDIHIP CTEFVNLCRS FNEDYGDHKV DATA SEQUENCE FNLALRFVKG YDLPDEVFDE NEKRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.538 176.600 -0.103 0.000 0.988 5 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 5 K CB 0.000 32.600 32.500 0.166 0.000 1.064 6 V N 2.425 122.203 119.914 -0.227 0.000 2.389 6 V HA 0.628 4.749 4.120 0.000 0.000 0.264 6 V C -0.296 175.606 176.094 -0.320 0.000 1.049 6 V CA -0.583 61.623 62.300 -0.156 0.000 0.932 6 V CB -0.105 31.652 31.823 -0.109 0.000 1.011 6 V HN 0.599 nan 8.190 nan 0.000 0.475 7 F N 3.859 123.801 119.950 -0.012 0.000 2.347 7 F HA 0.749 5.277 4.527 0.001 0.000 0.366 7 F C 0.902 176.696 175.800 -0.010 0.000 1.107 7 F CA 0.384 58.375 58.000 -0.014 0.000 1.058 7 F CB 1.468 40.459 39.000 -0.015 0.000 1.236 7 F HN 0.862 nan 8.300 nan 0.000 0.456 8 G N 2.735 111.606 108.800 0.118 0.000 2.610 8 G HA2 -0.193 3.767 3.960 0.000 0.000 0.304 8 G HA3 -0.193 3.767 3.960 0.000 0.000 0.304 8 G C 0.249 175.177 174.900 0.047 0.000 1.309 8 G CA -0.416 44.734 45.100 0.084 0.000 0.906 8 G HN 0.954 nan 8.290 nan 0.000 0.521 9 I N -1.531 119.068 120.570 0.048 0.000 3.883 9 I HA 0.434 4.604 4.170 0.000 0.000 0.326 9 I C 0.879 177.008 176.117 0.020 0.000 1.283 9 I CA 0.935 62.255 61.300 0.034 0.000 1.161 9 I CB -0.127 37.901 38.000 0.046 0.000 1.012 9 I HN 0.925 nan 8.210 nan 0.000 0.421 10 T N -2.117 112.449 114.554 0.019 0.000 2.838 10 T HA 0.707 5.057 4.350 0.000 0.000 0.292 10 T C 0.386 175.085 174.700 -0.002 0.000 1.113 10 T CA -0.265 61.834 62.100 -0.002 0.000 1.008 10 T CB 1.295 70.154 68.868 -0.015 0.000 1.259 10 T HN 0.140 nan 8.240 nan 0.000 0.520 11 G N 0.881 109.671 108.800 -0.018 0.000 2.653 11 G HA2 0.568 4.528 3.960 0.000 0.000 0.265 11 G HA3 0.568 4.528 3.960 0.000 0.000 0.265 11 G C -2.344 172.531 174.900 -0.041 0.000 1.237 11 G CA -1.266 43.822 45.100 -0.020 0.000 0.946 11 G HN 0.792 nan 8.290 nan 0.000 0.522 12 P HA 0.138 nan 4.420 nan 0.000 0.274 12 P C 0.984 178.170 177.300 -0.190 0.000 1.231 12 P CA -0.458 62.569 63.100 -0.122 0.000 0.790 12 P CB 1.630 33.274 31.700 -0.093 0.000 0.951 13 V N 0.738 120.441 119.914 -0.352 0.000 2.358 13 V HA -0.078 4.042 4.120 0.000 0.000 0.246 13 V C 1.399 177.310 176.094 -0.305 0.000 1.047 13 V CA 2.072 64.147 62.300 -0.375 0.000 1.035 13 V CB -0.449 31.038 31.823 -0.561 0.000 0.658 13 V HN 0.799 nan 8.190 nan 0.000 0.452 14 S N -1.369 114.104 115.700 -0.379 0.000 2.543 14 S HA 0.339 4.809 4.470 0.000 0.000 0.271 14 S C 0.426 174.998 174.600 -0.048 0.000 1.148 14 S CA 0.077 58.205 58.200 -0.120 0.000 0.914 14 S CB 1.977 65.205 63.200 0.047 0.000 1.096 14 S HN 0.450 nan 8.310 nan 0.000 0.471 15 T N 0.789 115.340 114.554 -0.005 0.000 3.105 15 T HA 0.280 4.630 4.350 0.000 0.000 0.253 15 T C 0.492 175.218 174.700 0.044 0.000 1.047 15 T CA -0.090 62.023 62.100 0.021 0.000 0.944 15 T CB -0.271 68.606 68.868 0.014 0.000 1.016 15 T HN 0.405 nan 8.240 nan 0.000 0.544 16 V N 2.340 122.287 119.914 0.056 0.000 2.599 16 V HA 0.466 4.587 4.120 0.000 0.000 0.300 16 V C 1.399 177.530 176.094 0.063 0.000 1.034 16 V CA -0.119 62.214 62.300 0.055 0.000 1.115 16 V CB 0.264 32.120 31.823 0.055 0.000 0.934 16 V HN 0.613 nan 8.190 nan 0.000 0.485 17 G N 2.827 111.656 108.800 0.048 0.000 2.557 17 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 17 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 17 G C -0.051 174.876 174.900 0.045 0.000 1.237 17 G CA -0.213 44.915 45.100 0.047 0.000 0.978 17 G HN 1.142 nan 8.290 nan 0.000 0.498 18 A N -0.102 122.747 122.820 0.047 0.000 2.388 18 A HA 0.598 4.918 4.320 0.000 0.000 0.257 18 A C 1.029 178.646 177.584 0.054 0.000 1.095 18 A CA 0.313 52.383 52.037 0.055 0.000 0.791 18 A CB -0.048 18.991 19.000 0.065 0.000 1.029 18 A HN 1.233 nan 8.150 nan 0.000 0.489 19 T N -0.774 113.818 114.554 0.062 0.000 2.824 19 T HA 0.533 4.883 4.350 0.000 0.000 0.277 19 T C 1.417 176.157 174.700 0.066 0.000 0.975 19 T CA -0.054 62.081 62.100 0.058 0.000 0.966 19 T CB 1.085 69.988 68.868 0.058 0.000 1.054 19 T HN 1.208 nan 8.240 nan 0.000 0.533 20 A N 0.921 123.773 122.820 0.054 0.000 1.892 20 A HA 0.072 4.392 4.320 0.000 0.000 0.218 20 A C 2.657 180.281 177.584 0.066 0.000 1.188 20 A CA 2.212 54.281 52.037 0.052 0.000 0.631 20 A CB -1.646 17.377 19.000 0.039 0.000 0.822 20 A HN 1.276 nan 8.150 nan 0.000 0.447 21 A N -0.493 122.372 122.820 0.075 0.000 1.933 21 A HA -0.166 4.154 4.320 0.000 0.000 0.218 21 A C 1.928 179.592 177.584 0.134 0.000 1.175 21 A CA 1.710 53.799 52.037 0.088 0.000 0.628 21 A CB -0.504 18.550 19.000 0.090 0.000 0.814 21 A HN 0.662 nan 8.150 nan 0.000 0.444 22 E N -0.170 120.140 120.200 0.182 0.000 2.072 22 E HA -0.143 4.207 4.350 0.000 0.000 0.191 22 E C 1.732 178.452 176.600 0.200 0.000 0.985 22 E CA 0.957 57.529 56.400 0.287 0.000 0.801 22 E CB -0.173 29.684 29.700 0.262 0.000 0.750 22 E HN 0.507 nan 8.360 nan 0.000 0.452 23 N N 1.060 119.837 118.700 0.129 0.000 2.223 23 N HA -0.169 4.571 4.740 0.000 0.000 0.185 23 N C 1.601 177.159 175.510 0.081 0.000 1.016 23 N CA 0.881 53.986 53.050 0.092 0.000 0.863 23 N CB -0.095 38.430 38.487 0.065 0.000 0.983 23 N HN 0.122 nan 8.380 nan 0.000 0.429 24 K N 0.919 121.365 120.400 0.078 0.000 2.057 24 K HA -0.024 4.296 4.320 0.000 0.000 0.207 24 K C 1.976 178.630 176.600 0.090 0.000 1.049 24 K CA 0.768 57.094 56.287 0.066 0.000 0.931 24 K CB -0.057 32.473 32.500 0.049 0.000 0.714 24 K HN 0.084 nan 8.250 nan 0.000 0.440 25 L N 1.080 122.368 121.223 0.107 0.000 2.217 25 L HA -0.143 4.198 4.340 0.000 0.000 0.211 25 L C 2.449 179.480 176.870 0.268 0.000 1.107 25 L CA 0.752 55.700 54.840 0.180 0.000 0.783 25 L CB -0.453 41.583 42.059 -0.037 0.000 0.919 25 L HN 0.371 nan 8.230 nan 0.000 0.442 26 N N 0.129 118.921 118.700 0.152 0.000 2.106 26 N HA -0.201 4.540 4.740 0.000 0.000 0.188 26 N C 1.303 176.812 175.510 -0.002 0.000 1.029 26 N CA 1.500 54.581 53.050 0.052 0.000 0.848 26 N CB 0.087 38.608 38.487 0.055 0.000 1.007 26 N HN 0.273 nan 8.380 nan 0.000 0.423 27 D N 0.204 120.624 120.400 0.033 0.000 2.104 27 D HA -0.131 4.510 4.640 0.000 0.000 0.194 27 D C 2.116 178.427 176.300 0.019 0.000 0.994 27 D CA 1.475 55.484 54.000 0.016 0.000 0.830 27 D CB -0.408 40.407 40.800 0.027 0.000 0.959 27 D HN 0.414 nan 8.370 nan 0.000 0.452 28 S N 0.244 115.992 115.700 0.079 0.000 2.423 28 S HA -0.109 4.361 4.470 0.000 0.000 0.231 28 S C 2.013 176.631 174.600 0.030 0.000 1.014 28 S CA 0.409 58.689 58.200 0.132 0.000 0.965 28 S CB -0.438 62.909 63.200 0.245 0.000 0.785 28 S HN 0.207 nan 8.310 nan 0.000 0.495 29 L N 1.796 122.866 121.223 -0.255 0.000 2.017 29 L HA 0.111 4.451 4.340 0.000 0.000 0.208 29 L C 2.219 178.894 176.870 -0.325 0.000 1.073 29 L CA 1.604 55.954 54.840 -0.817 0.000 0.745 29 L CB -0.704 40.679 42.059 -1.127 0.000 0.894 29 L HN 0.340 nan 8.230 nan 0.000 0.432 30 I N -0.551 119.914 120.570 -0.174 0.000 2.208 30 I HA -0.295 3.875 4.170 0.000 0.000 0.245 30 I C 2.504 178.619 176.117 -0.005 0.000 1.097 30 I CA 0.981 62.249 61.300 -0.053 0.000 1.363 30 I CB -0.462 37.516 38.000 -0.036 0.000 1.051 30 I HN 0.402 nan 8.210 nan 0.000 0.413 31 Q N 0.281 120.074 119.800 -0.012 0.000 2.124 31 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 31 Q C 2.027 178.048 176.000 0.036 0.000 0.977 31 Q CA 1.513 57.325 55.803 0.015 0.000 0.850 31 Q CB -0.374 28.379 28.738 0.024 0.000 0.901 31 Q HN 0.475 nan 8.270 nan 0.000 0.429 32 E N 0.730 120.957 120.200 0.045 0.000 2.077 32 E HA -0.098 4.252 4.350 0.000 0.000 0.193 32 E C 2.048 178.651 176.600 0.006 0.000 0.989 32 E CA 0.703 57.155 56.400 0.087 0.000 0.800 32 E CB -0.250 29.584 29.700 0.224 0.000 0.746 32 E HN 0.281 nan 8.360 nan 0.000 0.452 33 L N 0.336 121.530 121.223 -0.047 0.000 2.012 33 L HA -0.252 4.088 4.340 0.000 0.000 0.210 33 L C 2.524 179.391 176.870 -0.004 0.000 1.073 33 L CA 1.824 56.590 54.840 -0.123 0.000 0.748 33 L CB -0.491 41.502 42.059 -0.110 0.000 0.891 33 L HN 0.112 nan 8.230 nan 0.000 0.431 34 K N 0.192 120.681 120.400 0.148 0.000 2.009 34 K HA -0.263 4.057 4.320 0.000 0.000 0.210 34 K C 2.177 178.814 176.600 0.062 0.000 1.049 34 K CA 1.750 58.141 56.287 0.173 0.000 0.929 34 K CB -0.222 32.326 32.500 0.080 0.000 0.714 34 K HN 0.177 nan 8.250 nan 0.000 0.440 35 K N 1.086 121.505 120.400 0.031 0.000 2.103 35 K HA -0.165 4.155 4.320 0.000 0.000 0.207 35 K C 1.376 177.971 176.600 -0.007 0.000 1.048 35 K CA 1.388 57.685 56.287 0.017 0.000 0.930 35 K CB 0.192 32.711 32.500 0.032 0.000 0.716 35 K HN 0.004 nan 8.250 nan 0.000 0.444 36 E N -0.437 119.737 120.200 -0.043 0.000 2.502 36 E HA 0.034 4.385 4.350 0.000 0.000 0.194 36 E C 0.616 177.146 176.600 -0.117 0.000 1.062 36 E CA 0.735 57.079 56.400 -0.093 0.000 0.867 36 E CB 0.550 30.143 29.700 -0.177 0.000 0.888 36 E HN 0.580 nan 8.360 nan 0.000 0.510 37 G N 1.646 110.398 108.800 -0.080 0.000 2.171 37 G HA2 -0.316 3.644 3.960 0.000 0.000 0.238 37 G HA3 -0.316 3.644 3.960 0.000 0.000 0.238 37 G C 1.004 175.813 174.900 -0.152 0.000 1.039 37 G CA 0.733 45.788 45.100 -0.076 0.000 0.759 37 G HN 0.313 nan 8.290 nan 0.000 0.501 38 S N -1.243 114.313 115.700 -0.239 0.000 2.383 38 S HA 0.223 4.693 4.470 0.000 0.000 0.227 38 S C 0.900 175.168 174.600 -0.554 0.000 1.026 38 S CA 0.839 58.751 58.200 -0.481 0.000 0.981 38 S CB -0.156 62.610 63.200 -0.724 0.000 0.818 38 S HN 0.454 nan 8.310 nan 0.000 0.472 39 F N 2.708 122.564 119.950 -0.157 0.000 2.415 39 F HA 0.388 4.915 4.527 0.000 0.000 0.348 39 F C 0.444 176.175 175.800 -0.115 0.000 1.119 39 F CA -1.218 56.688 58.000 -0.157 0.000 1.069 39 F CB 0.969 39.893 39.000 -0.127 0.000 1.124 39 F HN 0.222 nan 8.300 nan 0.000 0.472 40 E N 0.746 120.972 120.200 0.044 0.000 2.369 40 E HA 0.332 4.683 4.350 0.000 0.000 0.255 40 E C -0.181 176.464 176.600 0.075 0.000 1.172 40 E CA -0.754 55.675 56.400 0.050 0.000 0.932 40 E CB 0.826 30.567 29.700 0.068 0.000 1.040 40 E HN 0.588 nan 8.360 nan 0.000 0.454 41 T N -1.402 113.186 114.554 0.057 0.000 2.788 41 T HA 0.078 4.428 4.350 0.000 0.000 0.287 41 T C 0.950 175.685 174.700 0.058 0.000 1.007 41 T CA -0.264 61.864 62.100 0.046 0.000 1.005 41 T CB 1.125 70.011 68.868 0.030 0.000 1.012 41 T HN 0.642 nan 8.240 nan 0.000 0.530 42 E N -0.112 120.114 120.200 0.043 0.000 2.085 42 E HA -0.214 4.136 4.350 0.000 0.000 0.194 42 E C 2.198 178.829 176.600 0.051 0.000 0.994 42 E CA 1.230 57.659 56.400 0.048 0.000 0.801 42 E CB -0.101 29.616 29.700 0.029 0.000 0.743 42 E HN 0.720 nan 8.360 nan 0.000 0.453 43 Q N 1.026 120.849 119.800 0.038 0.000 2.084 43 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 43 Q C 1.570 177.594 176.000 0.041 0.000 0.978 43 Q CA 1.729 57.552 55.803 0.033 0.000 0.844 43 Q CB 0.004 28.756 28.738 0.022 0.000 0.898 43 Q HN 0.280 nan 8.270 nan 0.000 0.426 44 E N -1.222 119.007 120.200 0.049 0.000 2.077 44 E HA -0.148 4.203 4.350 0.000 0.000 0.193 44 E C 1.874 178.521 176.600 0.078 0.000 0.989 44 E CA 1.561 57.994 56.400 0.055 0.000 0.800 44 E CB -0.012 29.723 29.700 0.059 0.000 0.746 44 E HN 0.379 nan 8.360 nan 0.000 0.452 45 T N 0.640 115.263 114.554 0.114 0.000 2.708 45 T HA -0.156 4.194 4.350 0.000 0.000 0.266 45 T C 1.975 176.738 174.700 0.105 0.000 1.037 45 T CA 1.185 63.381 62.100 0.160 0.000 1.146 45 T CB -0.266 68.721 68.868 0.197 0.000 0.865 45 T HN 0.254 nan 8.240 nan 0.000 0.435 46 A N 2.488 125.354 122.820 0.077 0.000 1.917 46 A HA -0.211 4.109 4.320 0.000 0.000 0.219 46 A C 2.211 179.818 177.584 0.038 0.000 1.182 46 A CA 1.747 53.817 52.037 0.055 0.000 0.633 46 A CB -0.705 18.320 19.000 0.043 0.000 0.819 46 A HN 0.405 nan 8.150 nan 0.000 0.448 47 N N -0.208 118.511 118.700 0.031 0.000 2.166 47 N HA -0.134 4.607 4.740 0.000 0.000 0.186 47 N C 1.811 177.321 175.510 0.000 0.000 1.019 47 N CA 1.416 54.477 53.050 0.019 0.000 0.856 47 N CB -0.439 38.058 38.487 0.017 0.000 0.993 47 N HN 0.568 nan 8.380 nan 0.000 0.426 48 R N 0.256 120.736 120.500 -0.034 0.000 2.073 48 R HA 0.006 4.346 4.340 0.000 0.000 0.234 48 R C 2.113 178.347 176.300 -0.110 0.000 1.134 48 R CA 0.898 56.914 56.100 -0.141 0.000 0.952 48 R CB -0.526 29.586 30.300 -0.314 0.000 0.850 48 R HN 0.040 nan 8.270 nan 0.000 0.433 49 V N 1.266 121.166 119.914 -0.022 0.000 2.407 49 V HA -0.270 3.851 4.120 0.000 0.000 0.248 49 V C 2.413 178.516 176.094 0.013 0.000 1.055 49 V CA 1.949 64.262 62.300 0.022 0.000 1.049 49 V CB -0.508 31.357 31.823 0.070 0.000 0.662 49 V HN 0.289 nan 8.190 nan 0.000 0.455 50 Q N 0.325 120.137 119.800 0.020 0.000 2.096 50 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 50 Q C 2.047 178.073 176.000 0.043 0.000 0.982 50 Q CA 2.324 58.148 55.803 0.034 0.000 0.850 50 Q CB -0.614 28.149 28.738 0.043 0.000 0.901 50 Q HN 0.443 nan 8.270 nan 0.000 0.422 51 V N 0.518 120.455 119.914 0.039 0.000 2.332 51 V HA -0.271 3.849 4.120 0.000 0.000 0.248 51 V C 2.341 178.396 176.094 -0.065 0.000 1.055 51 V CA 1.835 64.148 62.300 0.022 0.000 1.038 51 V CB -0.613 31.224 31.823 0.023 0.000 0.651 51 V HN 0.395 nan 8.190 nan 0.000 0.450 52 L N -0.647 120.541 121.223 -0.058 0.000 2.083 52 L HA -0.194 4.146 4.340 0.000 0.000 0.209 52 L C 2.608 179.464 176.870 -0.024 0.000 1.083 52 L CA 1.585 56.396 54.840 -0.048 0.000 0.752 52 L CB -0.575 41.467 42.059 -0.027 0.000 0.899 52 L HN 0.308 nan 8.230 nan 0.000 0.433 53 K N 0.251 120.647 120.400 -0.006 0.000 2.032 53 K HA -0.185 4.135 4.320 0.000 0.000 0.209 53 K C 2.046 178.647 176.600 0.001 0.000 1.048 53 K CA 1.488 57.777 56.287 0.003 0.000 0.927 53 K CB -0.260 32.249 32.500 0.016 0.000 0.712 53 K HN 0.259 nan 8.250 nan 0.000 0.441 54 I N 1.171 121.739 120.570 -0.002 0.000 2.252 54 I HA -0.271 3.899 4.170 0.000 0.000 0.245 54 I C 2.194 178.278 176.117 -0.055 0.000 1.102 54 I CA 1.103 62.398 61.300 -0.009 0.000 1.385 54 I CB -0.231 37.793 38.000 0.040 0.000 1.064 54 I HN 0.113 nan 8.210 nan 0.000 0.414 55 L N 0.066 121.233 121.223 -0.095 0.000 2.083 55 L HA -0.233 4.107 4.340 0.000 0.000 0.209 55 L C 2.657 179.561 176.870 0.056 0.000 1.083 55 L CA 1.122 55.938 54.840 -0.040 0.000 0.752 55 L CB -0.579 41.446 42.059 -0.057 0.000 0.899 55 L HN 0.285 nan 8.230 nan 0.000 0.433 56 Q N 0.825 120.639 119.800 0.023 0.000 2.050 56 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 56 Q C 1.955 177.987 176.000 0.054 0.000 0.980 56 Q CA 1.981 57.802 55.803 0.031 0.000 0.840 56 Q CB -0.134 28.601 28.738 -0.004 0.000 0.898 56 Q HN 0.374 nan 8.270 nan 0.000 0.424 57 E N -0.224 120.000 120.200 0.039 0.000 2.070 57 E HA -0.178 4.173 4.350 0.000 0.000 0.197 57 E C 1.821 178.471 176.600 0.082 0.000 1.004 57 E CA 1.725 58.151 56.400 0.043 0.000 0.805 57 E CB -0.405 29.311 29.700 0.026 0.000 0.744 57 E HN 0.516 nan 8.360 nan 0.000 0.451 58 L N -0.349 120.932 121.223 0.097 0.000 2.093 58 L HA -0.066 4.274 4.340 0.000 0.000 0.208 58 L C 2.540 179.627 176.870 0.362 0.000 1.085 58 L CA 0.899 55.824 54.840 0.142 0.000 0.755 58 L CB -0.587 41.464 42.059 -0.013 0.000 0.904 58 L HN 0.237 nan 8.230 nan 0.000 0.435 59 A N -0.253 122.798 122.820 0.384 0.000 1.902 59 A HA -0.242 4.078 4.320 0.000 0.000 0.217 59 A C 2.232 180.004 177.584 0.313 0.000 1.181 59 A CA 1.522 53.805 52.037 0.411 0.000 0.623 59 A CB -0.431 18.695 19.000 0.211 0.000 0.818 59 A HN 0.463 nan 8.150 nan 0.000 0.443 60 Q N -1.168 118.745 119.800 0.188 0.000 2.079 60 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 60 Q C 2.377 178.479 176.000 0.169 0.000 0.974 60 Q CA 1.541 57.421 55.803 0.128 0.000 0.840 60 Q CB -0.187 28.592 28.738 0.068 0.000 0.898 60 Q HN 0.704 nan 8.270 nan 0.000 0.430 61 R N 0.180 120.794 120.500 0.190 0.000 2.096 61 R HA -0.174 4.166 4.340 0.000 0.000 0.235 61 R C 2.130 178.620 176.300 0.317 0.000 1.127 61 R CA 1.173 57.401 56.100 0.212 0.000 0.968 61 R CB -0.282 30.111 30.300 0.155 0.000 0.861 61 R HN 0.218 nan 8.270 nan 0.000 0.440 62 F N 0.802 120.872 119.950 0.199 0.000 2.069 62 F HA -0.186 4.342 4.527 0.000 0.000 0.298 62 F C 1.808 177.711 175.800 0.173 0.000 1.113 62 F CA 1.619 59.752 58.000 0.222 0.000 1.214 62 F CB -0.825 38.402 39.000 0.378 0.000 0.978 62 F HN -0.166 nan 8.300 nan 0.000 0.474 63 V N -0.064 119.725 119.914 -0.209 0.000 2.343 63 V HA -0.315 3.805 4.120 0.000 0.000 0.247 63 V C 2.198 178.265 176.094 -0.046 0.000 1.051 63 V CA 2.183 64.302 62.300 -0.302 0.000 1.036 63 V CB -1.252 30.463 31.823 -0.180 0.000 0.654 63 V HN 0.593 nan 8.190 nan 0.000 0.451 64 Y N 1.263 121.548 120.300 -0.026 0.000 2.114 64 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 64 Y C 2.568 178.483 175.900 0.025 0.000 1.143 64 Y CA 2.168 60.277 58.100 0.015 0.000 1.135 64 Y CB -0.188 38.291 38.460 0.031 0.000 0.980 64 Y HN 0.336 nan 8.280 nan 0.000 0.499 65 E N -0.681 119.580 120.200 0.102 0.000 2.077 65 E HA -0.183 4.167 4.350 0.000 0.000 0.193 65 E C 2.265 178.845 176.600 -0.033 0.000 0.989 65 E CA 1.555 57.974 56.400 0.032 0.000 0.800 65 E CB -0.265 29.539 29.700 0.173 0.000 0.746 65 E HN 0.360 nan 8.360 nan 0.000 0.452 66 V N 1.193 121.093 119.914 -0.023 0.000 2.295 66 V HA -0.266 3.854 4.120 0.000 0.000 0.246 66 V C 2.324 178.406 176.094 -0.019 0.000 1.049 66 V CA 1.892 64.178 62.300 -0.023 0.000 1.024 66 V CB -0.506 31.245 31.823 -0.119 0.000 0.648 66 V HN 0.200 nan 8.190 nan 0.000 0.447 67 S N -0.435 115.247 115.700 -0.030 0.000 2.365 67 S HA -0.230 4.241 4.470 0.000 0.000 0.225 67 S C 2.062 176.562 174.600 -0.167 0.000 1.039 67 S CA 1.412 59.580 58.200 -0.053 0.000 1.033 67 S CB -0.313 62.859 63.200 -0.045 0.000 0.887 67 S HN 0.453 nan 8.310 nan 0.000 0.447 68 K N 1.374 121.616 120.400 -0.262 0.000 2.057 68 K HA 0.043 4.363 4.320 0.000 0.000 0.206 68 K C 1.959 178.486 176.600 -0.122 0.000 1.050 68 K CA 1.052 57.193 56.287 -0.244 0.000 0.935 68 K CB -0.341 31.950 32.500 -0.348 0.000 0.715 68 K HN 0.336 nan 8.250 nan 0.000 0.439 69 K N 0.896 121.249 120.400 -0.079 0.000 2.209 69 K HA -0.082 4.238 4.320 0.000 0.000 0.204 69 K C 1.120 177.705 176.600 -0.026 0.000 1.048 69 K CA 0.980 57.250 56.287 -0.030 0.000 0.940 69 K CB 0.068 32.571 32.500 0.006 0.000 0.729 69 K HN 0.076 nan 8.250 nan 0.000 0.451 70 K N 0.991 121.367 120.400 -0.040 0.000 2.708 70 K HA 0.070 4.390 4.320 0.000 0.000 0.219 70 K C -0.230 176.327 176.600 -0.072 0.000 1.068 70 K CA -0.121 56.141 56.287 -0.042 0.000 1.212 70 K CB -0.062 32.423 32.500 -0.025 0.000 0.978 70 K HN 0.162 nan 8.250 nan 0.000 0.475 71 N N 1.448 120.107 118.700 -0.068 0.000 2.708 71 N HA -0.193 4.547 4.740 0.000 0.000 0.249 71 N C -0.672 174.787 175.510 -0.085 0.000 1.097 71 N CA 0.572 53.582 53.050 -0.066 0.000 0.710 71 N CB -0.531 37.928 38.487 -0.046 0.000 1.032 71 N HN 0.354 nan 8.380 nan 0.000 0.551 72 M N 0.622 120.150 119.600 -0.119 0.000 2.255 72 M HA 0.130 4.610 4.480 0.000 0.000 0.336 72 M C 1.175 177.413 176.300 -0.103 0.000 1.135 72 M CA -0.291 54.932 55.300 -0.128 0.000 1.145 72 M CB 1.208 33.700 32.600 -0.180 0.000 1.473 72 M HN 0.224 nan 8.290 nan 0.000 0.462 73 S N 0.322 115.979 115.700 -0.072 0.000 2.579 73 S HA 0.023 4.493 4.470 0.000 0.000 0.275 73 S C 0.566 175.149 174.600 -0.029 0.000 1.345 73 S CA -0.576 57.599 58.200 -0.041 0.000 1.031 73 S CB 0.669 63.857 63.200 -0.021 0.000 0.892 73 S HN 0.708 nan 8.310 nan 0.000 0.529 74 D N 2.798 123.206 120.400 0.013 0.000 2.126 74 D HA -0.105 4.535 4.640 0.000 0.000 0.190 74 D C 2.095 178.479 176.300 0.139 0.000 1.001 74 D CA 2.062 56.121 54.000 0.099 0.000 0.841 74 D CB -1.028 39.844 40.800 0.120 0.000 0.949 74 D HN 0.816 nan 8.370 nan 0.000 0.446 75 G N 0.013 108.860 108.800 0.078 0.000 2.408 75 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 75 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 75 G C 1.670 176.605 174.900 0.059 0.000 1.150 75 G CA 0.583 45.724 45.100 0.068 0.000 0.776 75 G HN 0.220 nan 8.290 nan 0.000 0.542 76 M N 0.502 120.118 119.600 0.026 0.000 2.200 76 M HA 0.134 4.614 4.480 0.000 0.000 0.265 76 M C 2.861 179.169 176.300 0.012 0.000 1.066 76 M CA 1.228 56.530 55.300 0.002 0.000 1.127 76 M CB 0.026 32.603 32.600 -0.039 0.000 1.379 76 M HN 0.304 nan 8.290 nan 0.000 0.420 77 A N 0.318 123.140 122.820 0.003 0.000 1.933 77 A HA -0.162 4.158 4.320 0.000 0.000 0.218 77 A C 2.084 179.790 177.584 0.204 0.000 1.175 77 A CA 1.441 53.469 52.037 -0.016 0.000 0.628 77 A CB -0.548 18.259 19.000 -0.321 0.000 0.814 77 A HN 0.466 nan 8.150 nan 0.000 0.444 78 R N -0.617 120.056 120.500 0.288 0.000 2.066 78 R HA -0.100 4.240 4.340 0.000 0.000 0.232 78 R C 1.540 177.916 176.300 0.127 0.000 1.131 78 R CA 1.356 57.601 56.100 0.242 0.000 0.955 78 R CB -0.483 29.909 30.300 0.153 0.000 0.851 78 R HN 0.381 nan 8.270 nan 0.000 0.432 79 D N 0.646 121.099 120.400 0.090 0.000 2.265 79 D HA -0.107 4.533 4.640 0.000 0.000 0.208 79 D C 1.611 177.949 176.300 0.064 0.000 0.977 79 D CA 1.045 55.080 54.000 0.059 0.000 0.871 79 D CB -0.060 40.765 40.800 0.042 0.000 0.925 79 D HN 0.243 nan 8.370 nan 0.000 0.485 80 A N -0.008 122.865 122.820 0.088 0.000 1.972 80 A HA 0.165 4.485 4.320 0.000 0.000 0.219 80 A C 1.768 179.388 177.584 0.060 0.000 1.169 80 A CA 2.024 54.127 52.037 0.110 0.000 0.635 80 A CB -0.613 18.497 19.000 0.185 0.000 0.810 80 A HN 0.383 nan 8.150 nan 0.000 0.446 81 G N -1.503 107.332 108.800 0.059 0.000 2.543 81 G HA2 0.293 4.253 3.960 0.000 0.000 0.286 81 G HA3 0.293 4.253 3.960 0.000 0.000 0.286 81 G C 1.221 176.130 174.900 0.015 0.000 1.153 81 G CA 0.687 45.806 45.100 0.033 0.000 0.968 81 G HN 2.664 nan 8.290 nan 0.000 0.544 82 G N -1.027 107.769 108.800 -0.006 0.000 2.770 82 G HA2 0.600 4.560 3.960 0.000 0.000 0.686 82 G HA3 0.600 4.560 3.960 0.000 0.000 0.686 82 G C -0.622 174.269 174.900 -0.015 0.000 1.180 82 G CA 0.768 45.860 45.100 -0.014 0.000 0.767 82 G HN 2.298 nan 8.290 nan 0.000 0.646 83 K N 0.245 120.626 120.400 -0.032 0.000 2.533 83 K HA 0.844 5.164 4.320 0.000 0.000 0.284 83 K C -0.215 176.320 176.600 -0.108 0.000 1.025 83 K CA -1.020 55.207 56.287 -0.099 0.000 0.900 83 K CB 1.855 34.234 32.500 -0.202 0.000 1.519 83 K HN 1.561 nan 8.250 nan 0.000 0.432 84 I N -1.926 118.532 120.570 -0.186 0.000 2.693 84 I HA 0.676 4.846 4.170 0.000 0.000 0.303 84 I C -1.440 174.485 176.117 -0.320 0.000 1.025 84 I CA -1.040 60.188 61.300 -0.121 0.000 1.086 84 I CB 1.345 39.331 38.000 -0.023 0.000 1.268 84 I HN 0.502 nan 8.210 nan 0.000 0.440 85 F N 1.206 121.183 119.950 0.045 0.000 2.551 85 F HA 0.537 5.064 4.527 0.000 0.000 0.316 85 F C 0.637 176.522 175.800 0.142 0.000 1.089 85 F CA -0.645 57.400 58.000 0.075 0.000 0.915 85 F CB 2.326 41.359 39.000 0.056 0.000 1.186 85 F HN 0.666 nan 8.300 nan 0.000 0.456 86 T N -0.250 114.500 114.554 0.326 0.000 2.813 86 T HA 0.521 4.871 4.350 0.000 0.000 0.297 86 T C -0.708 174.229 174.700 0.395 0.000 1.036 86 T CA -0.129 62.150 62.100 0.297 0.000 1.044 86 T CB 1.010 70.040 68.868 0.270 0.000 0.993 86 T HN 0.694 nan 8.240 nan 0.000 0.535 87 Y N -1.993 118.383 120.300 0.127 0.000 2.900 87 Y HA 0.681 5.232 4.550 0.000 0.000 0.318 87 Y C 0.542 176.504 175.900 0.104 0.000 1.457 87 Y CA -0.834 57.322 58.100 0.092 0.000 1.082 87 Y CB 0.331 38.821 38.460 0.050 0.000 1.419 87 Y HN 1.237 nan 8.280 nan 0.000 0.459 88 G N 0.802 109.657 108.800 0.091 0.000 2.645 88 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 88 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 88 G C 0.800 175.746 174.900 0.077 0.000 1.322 88 G CA 0.861 45.970 45.100 0.015 0.000 0.898 88 G HN 1.822 nan 8.290 nan 0.000 0.573 89 S N -1.550 114.205 115.700 0.091 0.000 2.423 89 S HA -0.115 4.356 4.470 0.000 0.000 0.231 89 S C 2.006 176.710 174.600 0.173 0.000 1.014 89 S CA 2.095 60.381 58.200 0.143 0.000 0.965 89 S CB -0.318 62.977 63.200 0.158 0.000 0.785 89 S HN 1.286 nan 8.310 nan 0.000 0.495 90 Y N 2.515 122.790 120.300 -0.042 0.000 2.200 90 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 90 Y C 2.704 178.551 175.900 -0.089 0.000 1.137 90 Y CA 1.607 59.559 58.100 -0.247 0.000 1.163 90 Y CB -0.343 37.890 38.460 -0.379 0.000 0.988 90 Y HN 0.184 nan 8.280 nan 0.000 0.518 91 R N 0.044 120.528 120.500 -0.027 0.000 2.092 91 R HA -0.122 4.218 4.340 0.000 0.000 0.231 91 R C 2.232 178.526 176.300 -0.010 0.000 1.119 91 R CA 1.365 57.442 56.100 -0.040 0.000 0.970 91 R CB -0.464 29.893 30.300 0.096 0.000 0.864 91 R HN 0.462 nan 8.270 nan 0.000 0.440 92 L N -0.030 121.231 121.223 0.064 0.000 2.362 92 L HA -0.003 4.337 4.340 0.000 0.000 0.219 92 L C 0.769 177.704 176.870 0.108 0.000 1.134 92 L CA 1.258 56.171 54.840 0.122 0.000 0.807 92 L CB -0.183 41.981 42.059 0.176 0.000 0.927 92 L HN 0.695 nan 8.230 nan 0.000 0.447 93 G N -0.201 108.646 108.800 0.078 0.000 2.160 93 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 93 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 93 G C 0.531 175.497 174.900 0.111 0.000 1.022 93 G CA 0.379 45.548 45.100 0.115 0.000 0.741 93 G HN 0.476 nan 8.290 nan 0.000 0.508 94 V N -1.896 118.084 119.914 0.110 0.000 3.159 94 V HA 0.423 4.543 4.120 0.000 0.000 0.333 94 V C 0.981 177.040 176.094 -0.059 0.000 1.424 94 V CA 0.037 62.307 62.300 -0.049 0.000 1.125 94 V CB -0.643 31.121 31.823 -0.099 0.000 1.075 94 V HN 0.781 nan 8.190 nan 0.000 0.482 95 H N 0.426 119.482 119.070 -0.023 0.000 2.690 95 H HA 0.709 5.265 4.556 0.001 0.000 0.365 95 H C 0.274 175.564 175.328 -0.063 0.000 1.142 95 H CA 0.138 56.185 56.048 -0.002 0.000 1.417 95 H CB 1.427 31.258 29.762 0.115 0.000 1.446 95 H HN 0.353 nan 8.280 nan 0.000 0.599 96 G N 0.632 109.363 108.800 -0.116 0.000 2.820 96 G HA2 0.336 4.296 3.960 0.000 0.000 0.291 96 G HA3 0.336 4.296 3.960 0.000 0.000 0.291 96 G C -1.895 172.981 174.900 -0.040 0.000 1.323 96 G CA -1.743 43.249 45.100 -0.180 0.000 1.055 96 G HN 0.391 nan 8.290 nan 0.000 0.520 97 P HA -0.035 nan 4.420 nan 0.000 0.216 97 P C 1.717 179.015 177.300 -0.004 0.000 1.150 97 P CA 1.679 64.777 63.100 -0.004 0.000 0.837 97 P CB 0.161 31.846 31.700 -0.025 0.000 0.786 98 G N -1.420 107.358 108.800 -0.037 0.000 2.880 98 G HA2 -0.011 3.949 3.960 0.000 0.000 0.209 98 G HA3 -0.011 3.949 3.960 0.000 0.000 0.209 98 G C 0.442 175.322 174.900 -0.034 0.000 1.157 98 G CA 0.012 45.086 45.100 -0.043 0.000 0.779 98 G HN 0.206 nan 8.290 nan 0.000 0.539 99 S N 1.507 117.202 115.700 -0.008 0.000 2.572 99 S HA 0.271 4.742 4.470 0.000 0.000 0.279 99 S C 0.197 174.795 174.600 -0.004 0.000 1.341 99 S CA -0.470 57.735 58.200 0.009 0.000 1.043 99 S CB 0.989 64.239 63.200 0.083 0.000 0.887 99 S HN 0.572 nan 8.310 nan 0.000 0.516 100 D N 0.544 120.933 120.400 -0.019 0.000 2.371 100 D HA 0.174 4.814 4.640 0.000 0.000 0.242 100 D C -0.289 175.953 176.300 -0.097 0.000 1.218 100 D CA -0.443 53.526 54.000 -0.051 0.000 0.945 100 D CB 0.267 41.040 40.800 -0.045 0.000 1.137 100 D HN 0.380 nan 8.370 nan 0.000 0.464 101 I N 0.408 120.890 120.570 -0.147 0.000 2.312 101 I HA 0.132 4.302 4.170 0.000 0.000 0.290 101 I C -0.121 175.879 176.117 -0.196 0.000 1.008 101 I CA -0.750 60.420 61.300 -0.217 0.000 1.226 101 I CB 0.881 38.701 38.000 -0.301 0.000 1.371 101 I HN 0.093 nan 8.210 nan 0.000 0.468 102 D N 6.047 126.268 120.400 -0.299 0.000 2.325 102 D HA 0.201 4.842 4.640 0.000 0.000 0.251 102 D C -0.290 175.787 176.300 -0.372 0.000 1.196 102 D CA 0.233 53.888 54.000 -0.575 0.000 0.866 102 D CB 1.518 41.535 40.800 -1.305 0.000 1.101 102 D HN 0.417 nan 8.370 nan 0.000 0.476 103 T N 2.536 117.087 114.554 -0.005 0.000 2.840 103 T HA 0.303 4.653 4.350 0.000 0.000 0.287 103 T C -0.263 174.641 174.700 0.339 0.000 0.991 103 T CA -0.659 61.552 62.100 0.185 0.000 0.964 103 T CB 1.349 70.258 68.868 0.068 0.000 0.954 103 T HN 0.152 nan 8.240 nan 0.000 0.438 104 L N 5.117 126.546 121.223 0.344 0.000 2.282 104 L HA 0.697 5.037 4.340 0.000 0.000 0.288 104 L C -0.900 176.014 176.870 0.072 0.000 1.033 104 L CA -0.409 54.510 54.840 0.131 0.000 0.807 104 L CB 0.962 43.035 42.059 0.023 0.000 1.209 104 L HN 0.423 nan 8.230 nan 0.000 0.423 105 V N 6.237 126.098 119.914 -0.088 0.000 2.350 105 V HA 0.416 4.536 4.120 0.000 0.000 0.276 105 V C -0.160 175.873 176.094 -0.101 0.000 1.028 105 V CA -0.631 61.603 62.300 -0.111 0.000 0.860 105 V CB 1.437 33.099 31.823 -0.268 0.000 0.990 105 V HN 0.559 nan 8.190 nan 0.000 0.453 106 V N 6.492 126.409 119.914 0.005 0.000 2.370 106 V HA 0.581 4.701 4.120 0.000 0.000 0.279 106 V C -0.035 176.042 176.094 -0.029 0.000 1.029 106 V CA -0.430 61.878 62.300 0.013 0.000 0.870 106 V CB 1.655 33.577 31.823 0.166 0.000 0.984 106 V HN 0.750 nan 8.190 nan 0.000 0.451 107 V N 4.122 123.986 119.914 -0.083 0.000 2.823 107 V HA 0.796 4.917 4.120 0.000 0.000 0.312 107 V C -2.635 173.361 176.094 -0.165 0.000 1.072 107 V CA -2.505 59.709 62.300 -0.143 0.000 0.937 107 V CB 2.292 33.999 31.823 -0.192 0.000 1.013 107 V HN 0.626 nan 8.190 nan 0.000 0.430 108 P HA 0.222 nan 4.420 nan 0.000 0.274 108 P C 0.547 177.684 177.300 -0.273 0.000 1.256 108 P CA -0.372 62.603 63.100 -0.209 0.000 0.795 108 P CB 0.716 32.305 31.700 -0.184 0.000 1.038 109 K N 0.945 121.272 120.400 -0.121 0.000 2.160 109 K HA -0.217 4.103 4.320 0.000 0.000 0.206 109 K C 1.498 178.068 176.600 -0.049 0.000 1.047 109 K CA 2.157 58.410 56.287 -0.057 0.000 0.930 109 K CB -1.241 31.269 32.500 0.016 0.000 0.720 109 K HN 0.605 nan 8.250 nan 0.000 0.450 110 H N -0.423 118.622 119.070 -0.041 0.000 2.547 110 H HA 0.260 4.816 4.556 0.001 0.000 0.266 110 H C -0.191 175.109 175.328 -0.047 0.000 0.988 110 H CA -0.317 55.708 56.048 -0.039 0.000 1.147 110 H CB 0.111 29.847 29.762 -0.045 0.000 1.365 110 H HN -0.085 nan 8.280 nan 0.000 0.589 111 V N 2.753 122.460 119.914 -0.346 0.000 2.347 111 V HA 0.276 4.396 4.120 0.000 0.000 0.280 111 V C 0.499 176.543 176.094 -0.084 0.000 1.021 111 V CA -0.241 61.911 62.300 -0.247 0.000 0.847 111 V CB 1.043 32.598 31.823 -0.448 0.000 0.990 111 V HN 0.687 nan 8.190 nan 0.000 0.444 112 T N 2.061 116.637 114.554 0.037 0.000 2.922 112 T HA 0.456 4.806 4.350 0.000 0.000 0.281 112 T C 0.988 175.800 174.700 0.188 0.000 1.005 112 T CA -0.736 61.413 62.100 0.083 0.000 0.982 112 T CB 1.596 70.515 68.868 0.085 0.000 1.158 112 T HN 0.418 nan 8.240 nan 0.000 0.566 113 R N -0.097 120.517 120.500 0.191 0.000 2.148 113 R HA 0.002 4.342 4.340 0.000 0.000 0.223 113 R C 2.392 178.982 176.300 0.483 0.000 1.088 113 R CA 0.988 57.291 56.100 0.338 0.000 0.985 113 R CB -0.188 30.306 30.300 0.323 0.000 0.880 113 R HN 0.804 nan 8.270 nan 0.000 0.451 114 E N 1.019 121.412 120.200 0.322 0.000 2.110 114 E HA -0.205 4.145 4.350 0.000 0.000 0.193 114 E C 0.930 177.711 176.600 0.302 0.000 0.988 114 E CA 1.331 57.904 56.400 0.288 0.000 0.804 114 E CB 0.151 29.956 29.700 0.176 0.000 0.745 114 E HN 0.244 nan 8.360 nan 0.000 0.458 115 D N 0.020 120.606 120.400 0.309 0.000 2.117 115 D HA -0.163 4.477 4.640 0.000 0.000 0.197 115 D C 1.675 178.263 176.300 0.481 0.000 0.987 115 D CA 0.729 54.959 54.000 0.385 0.000 0.829 115 D CB -0.442 40.579 40.800 0.369 0.000 0.961 115 D HN 0.211 nan 8.370 nan 0.000 0.460 116 F N 0.580 120.680 119.950 0.251 0.000 2.134 116 F HA -0.147 4.380 4.527 0.000 0.000 0.299 116 F C 1.829 177.460 175.800 -0.283 0.000 1.097 116 F CA 1.192 59.081 58.000 -0.185 0.000 1.264 116 F CB -0.452 38.384 39.000 -0.274 0.000 1.001 116 F HN -0.159 nan 8.300 nan 0.000 0.479 117 F N -0.118 119.841 119.950 0.014 0.000 2.780 117 F HA 0.002 4.529 4.527 0.000 0.000 0.299 117 F C 2.168 177.935 175.800 -0.055 0.000 1.146 117 F CA 0.997 58.943 58.000 -0.090 0.000 1.428 117 F CB -0.494 38.520 39.000 0.025 0.000 1.115 117 F HN 0.073 nan 8.300 nan 0.000 0.583 118 T N -4.330 110.297 114.554 0.122 0.000 3.234 118 T HA 0.051 4.401 4.350 0.000 0.000 0.235 118 T C 1.854 176.579 174.700 0.042 0.000 0.971 118 T CA 0.699 62.854 62.100 0.092 0.000 1.292 118 T CB -0.818 68.126 68.868 0.127 0.000 0.994 118 T HN -0.079 nan 8.240 nan 0.000 0.412 119 V N 1.120 121.102 119.914 0.113 0.000 2.270 119 V HA 0.023 4.143 4.120 0.000 0.000 0.245 119 V C 2.302 178.388 176.094 -0.013 0.000 1.043 119 V CA 1.848 64.237 62.300 0.149 0.000 1.014 119 V CB -0.952 31.105 31.823 0.390 0.000 0.645 119 V HN 0.429 nan 8.190 nan 0.000 0.447 120 F N 1.225 120.874 119.950 -0.502 0.000 2.146 120 F HA -0.166 4.361 4.527 0.000 0.000 0.298 120 F C 2.387 177.876 175.800 -0.518 0.000 1.096 120 F CA 1.978 59.510 58.000 -0.780 0.000 1.275 120 F CB -0.381 37.711 39.000 -1.514 0.000 1.008 120 F HN 0.245 nan 8.300 nan 0.000 0.480 121 D N -0.587 119.573 120.400 -0.399 0.000 2.116 121 D HA -0.251 4.389 4.640 0.000 0.000 0.193 121 D C 2.303 178.457 176.300 -0.243 0.000 0.998 121 D CA 1.764 55.579 54.000 -0.309 0.000 0.836 121 D CB -0.310 40.393 40.800 -0.162 0.000 0.951 121 D HN 0.368 nan 8.370 nan 0.000 0.449 122 S N -0.558 115.045 115.700 -0.162 0.000 2.370 122 S HA -0.117 4.353 4.470 0.000 0.000 0.226 122 S C 2.344 176.862 174.600 -0.136 0.000 1.033 122 S CA 0.816 58.955 58.200 -0.101 0.000 1.011 122 S CB -0.290 62.889 63.200 -0.036 0.000 0.852 122 S HN 0.309 nan 8.310 nan 0.000 0.457 123 L N 0.806 121.902 121.223 -0.213 0.000 2.046 123 L HA -0.083 4.257 4.340 0.000 0.000 0.208 123 L C 2.377 179.088 176.870 -0.264 0.000 1.077 123 L CA 0.997 55.703 54.840 -0.224 0.000 0.747 123 L CB -0.526 41.373 42.059 -0.266 0.000 0.896 123 L HN 0.338 nan 8.230 nan 0.000 0.432 124 L N -0.594 120.384 121.223 -0.409 0.000 2.042 124 L HA -0.217 4.124 4.340 0.000 0.000 0.210 124 L C 2.704 179.521 176.870 -0.088 0.000 1.076 124 L CA 1.333 56.009 54.840 -0.273 0.000 0.749 124 L CB -0.480 41.371 42.059 -0.345 0.000 0.893 124 L HN 0.194 nan 8.230 nan 0.000 0.432 125 R N -0.099 120.340 120.500 -0.102 0.000 2.237 125 R HA -0.122 4.219 4.340 0.000 0.000 0.219 125 R C 1.937 178.215 176.300 -0.037 0.000 1.080 125 R CA 0.719 56.788 56.100 -0.052 0.000 0.995 125 R CB -0.131 30.140 30.300 -0.049 0.000 0.875 125 R HN 0.478 nan 8.270 nan 0.000 0.462 126 E N 0.281 120.456 120.200 -0.041 0.000 2.274 126 E HA -0.060 4.290 4.350 0.000 0.000 0.194 126 E C 0.075 176.666 176.600 -0.016 0.000 0.996 126 E CA 0.441 56.826 56.400 -0.025 0.000 0.840 126 E CB 0.233 29.919 29.700 -0.024 0.000 0.772 126 E HN 0.079 nan 8.360 nan 0.000 0.491 127 R N 1.325 121.825 120.500 0.001 0.000 2.298 127 R HA 0.130 4.470 4.340 0.000 0.000 0.310 127 R C 0.836 177.086 176.300 -0.082 0.000 1.068 127 R CA 0.071 56.173 56.100 0.003 0.000 0.957 127 R CB 0.521 30.913 30.300 0.154 0.000 1.003 127 R HN 0.052 nan 8.270 nan 0.000 0.454 128 K N 1.868 122.207 120.400 -0.102 0.000 2.211 128 K HA -0.194 4.126 4.320 0.000 0.000 0.204 128 K C 0.977 177.441 176.600 -0.227 0.000 1.047 128 K CA 1.618 57.828 56.287 -0.129 0.000 0.935 128 K CB 0.224 32.665 32.500 -0.098 0.000 0.728 128 K HN 0.465 nan 8.250 nan 0.000 0.452 129 E N 0.648 120.607 120.200 -0.401 0.000 2.347 129 E HA -0.085 4.266 4.350 0.000 0.000 0.196 129 E C -0.021 176.119 176.600 -0.766 0.000 1.008 129 E CA 0.158 56.132 56.400 -0.710 0.000 0.852 129 E CB 0.048 28.977 29.700 -1.285 0.000 0.783 129 E HN 0.062 nan 8.360 nan 0.000 0.505 130 L N 1.837 122.762 121.223 -0.497 0.000 2.530 130 L HA -0.010 4.331 4.340 0.000 0.000 0.273 130 L C 0.258 177.059 176.870 -0.114 0.000 1.141 130 L CA 0.519 55.256 54.840 -0.172 0.000 0.905 130 L CB 0.492 42.561 42.059 0.016 0.000 1.202 130 L HN -0.061 nan 8.230 nan 0.000 0.473 131 D N 3.490 123.846 120.400 -0.074 0.000 2.259 131 D HA 0.078 4.719 4.640 0.000 0.000 0.216 131 D C -0.077 176.215 176.300 -0.013 0.000 0.961 131 D CA 0.817 54.789 54.000 -0.047 0.000 0.878 131 D CB 0.488 41.264 40.800 -0.041 0.000 1.009 131 D HN 0.616 nan 8.370 nan 0.000 0.490 132 E N -0.279 119.927 120.200 0.009 0.000 2.366 132 E HA 0.594 4.944 4.350 0.000 0.000 0.278 132 E C -1.177 175.441 176.600 0.030 0.000 0.923 132 E CA -0.538 55.871 56.400 0.015 0.000 0.761 132 E CB 3.275 32.983 29.700 0.013 0.000 1.231 132 E HN -0.086 nan 8.360 nan 0.000 0.443 133 I N 0.996 121.582 120.570 0.026 0.000 2.644 133 I HA 0.668 4.838 4.170 0.000 0.000 0.291 133 I C -1.897 174.244 176.117 0.039 0.000 1.180 133 I CA -0.474 60.845 61.300 0.032 0.000 1.040 133 I CB 1.511 39.523 38.000 0.020 0.000 1.255 133 I HN 0.643 nan 8.210 nan 0.000 0.422 134 A N 7.930 130.780 122.820 0.051 0.000 2.745 134 A HA 0.710 5.030 4.320 0.000 0.000 0.301 134 A C -2.935 174.706 177.584 0.096 0.000 1.188 134 A CA -1.277 50.797 52.037 0.063 0.000 0.746 134 A CB 0.510 19.536 19.000 0.043 0.000 1.207 134 A HN 0.378 nan 8.150 nan 0.000 0.432 135 P HA 0.334 nan 4.420 nan 0.000 0.276 135 P C -0.302 177.095 177.300 0.162 0.000 1.230 135 P CA -0.030 63.205 63.100 0.225 0.000 0.776 135 P CB 1.380 33.232 31.700 0.253 0.000 0.888 136 V N 5.745 125.787 119.914 0.212 0.000 2.313 136 V HA 0.173 4.293 4.120 0.000 0.000 0.262 136 V C -1.491 174.579 176.094 -0.040 0.000 1.011 136 V CA -1.100 61.242 62.300 0.069 0.000 0.858 136 V CB 1.211 33.081 31.823 0.078 0.000 1.104 136 V HN 0.534 nan 8.190 nan 0.000 0.456 137 P HA 0.001 nan 4.420 nan 0.000 0.225 137 P C 0.287 177.412 177.300 -0.291 0.000 1.156 137 P CA 0.894 63.499 63.100 -0.825 0.000 0.787 137 P CB 0.616 31.655 31.700 -1.101 0.000 0.802 138 D N 0.309 120.622 120.400 -0.145 0.000 2.479 138 D HA 0.537 5.177 4.640 0.000 0.000 0.247 138 D C -0.806 175.488 176.300 -0.010 0.000 1.119 138 D CA -0.336 53.636 54.000 -0.046 0.000 0.922 138 D CB 0.357 41.153 40.800 -0.007 0.000 1.014 138 D HN 0.019 nan 8.370 nan 0.000 0.510 139 A N 2.016 124.851 122.820 0.025 0.000 2.594 139 A HA 0.349 4.669 4.320 0.000 0.000 0.291 139 A C 0.297 177.952 177.584 0.119 0.000 1.105 139 A CA -0.692 51.383 52.037 0.063 0.000 0.694 139 A CB 0.497 19.536 19.000 0.065 0.000 1.291 139 A HN 0.241 nan 8.150 nan 0.000 0.410 140 F N 1.345 121.274 119.950 -0.037 0.000 2.115 140 F HA -0.121 4.407 4.527 0.001 0.000 0.300 140 F C 1.116 176.896 175.800 -0.032 0.000 1.092 140 F CA 2.874 60.846 58.000 -0.047 0.000 1.245 140 F CB 0.140 39.096 39.000 -0.074 0.000 0.995 140 F HN 0.615 nan 8.300 nan 0.000 0.481 141 V N -1.407 118.540 119.914 0.055 0.000 2.349 141 V HA 0.508 4.629 4.120 0.000 0.000 0.284 141 V C -2.798 173.341 176.094 0.075 0.000 1.014 141 V CA -2.425 59.864 62.300 -0.019 0.000 0.826 141 V CB 0.876 32.681 31.823 -0.031 0.000 1.009 141 V HN -0.140 nan 8.190 nan 0.000 0.431 142 P HA 0.428 nan 4.420 nan 0.000 0.266 142 P C -0.502 177.016 177.300 0.364 0.000 1.195 142 P CA 0.284 63.539 63.100 0.258 0.000 0.768 142 P CB 0.742 32.652 31.700 0.349 0.000 0.838 143 I N 2.039 122.891 120.570 0.470 0.000 2.827 143 I HA 0.409 4.579 4.170 0.000 0.000 0.298 143 I C -1.410 174.962 176.117 0.425 0.000 1.235 143 I CA -1.137 60.389 61.300 0.377 0.000 1.021 143 I CB 1.678 39.810 38.000 0.220 0.000 1.259 143 I HN 0.124 nan 8.210 nan 0.000 0.427 144 I N 6.495 127.235 120.570 0.283 0.000 2.312 144 I HA 0.348 4.518 4.170 0.000 0.000 0.290 144 I C -0.468 175.724 176.117 0.126 0.000 1.008 144 I CA -0.602 60.794 61.300 0.160 0.000 1.226 144 I CB 1.227 39.194 38.000 -0.055 0.000 1.371 144 I HN 0.389 nan 8.210 nan 0.000 0.468 145 K N 7.739 128.202 120.400 0.106 0.000 2.201 145 K HA 0.662 4.982 4.320 0.000 0.000 0.278 145 K C -0.557 176.076 176.600 0.056 0.000 1.027 145 K CA -0.378 55.952 56.287 0.072 0.000 0.909 145 K CB 1.581 34.114 32.500 0.055 0.000 1.062 145 K HN 0.574 nan 8.250 nan 0.000 0.465 146 I N -1.607 118.994 120.570 0.052 0.000 3.074 146 I HA 0.521 4.692 4.170 0.000 0.000 0.310 146 I C -1.328 174.830 176.117 0.069 0.000 1.153 146 I CA -1.113 60.224 61.300 0.062 0.000 0.993 146 I CB 2.206 40.252 38.000 0.077 0.000 1.237 146 I HN 0.358 nan 8.210 nan 0.000 0.443 147 K N 3.156 123.604 120.400 0.081 0.000 2.323 147 K HA 0.537 4.858 4.320 0.000 0.000 0.259 147 K C -2.284 174.399 176.600 0.137 0.000 0.947 147 K CA -0.497 55.839 56.287 0.082 0.000 0.819 147 K CB 1.688 34.209 32.500 0.035 0.000 1.109 147 K HN 0.679 nan 8.250 nan 0.000 0.429 148 F N 2.974 122.904 119.950 -0.034 0.000 2.562 148 F HA 0.190 4.717 4.527 0.000 0.000 0.319 148 F C -0.231 175.547 175.800 -0.037 0.000 1.154 148 F CA -0.304 57.673 58.000 -0.038 0.000 0.931 148 F CB 1.738 40.714 39.000 -0.041 0.000 1.198 148 F HN 0.745 nan 8.300 nan 0.000 0.444 149 S N 3.809 119.359 115.700 -0.250 0.000 3.549 149 S HA -0.172 4.298 4.470 0.000 0.000 0.366 149 S C 1.147 175.725 174.600 -0.036 0.000 1.012 149 S CA 1.243 59.361 58.200 -0.136 0.000 1.141 149 S CB -1.723 61.437 63.200 -0.066 0.000 0.910 149 S HN 2.014 nan 8.310 nan 0.000 0.471 150 G N -0.643 108.138 108.800 -0.032 0.000 2.184 150 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 150 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 150 G C 0.038 174.942 174.900 0.008 0.000 0.975 150 G CA 0.425 45.517 45.100 -0.012 0.000 0.642 150 G HN 0.753 nan 8.290 nan 0.000 0.536 151 I N 1.714 122.303 120.570 0.032 0.000 2.377 151 I HA 0.386 4.557 4.170 0.000 0.000 0.293 151 I C 0.488 176.624 176.117 0.031 0.000 0.987 151 I CA -0.700 60.613 61.300 0.022 0.000 1.185 151 I CB 1.872 39.880 38.000 0.013 0.000 1.341 151 I HN 0.019 nan 8.210 nan 0.000 0.455 152 S N 6.720 122.423 115.700 0.004 0.000 2.510 152 S HA 0.393 4.863 4.470 0.000 0.000 0.279 152 S C -0.118 174.473 174.600 -0.016 0.000 1.284 152 S CA -0.247 57.954 58.200 0.002 0.000 1.059 152 S CB 0.124 63.319 63.200 -0.009 0.000 0.901 152 S HN 0.245 nan 8.310 nan 0.000 0.491 153 I N 2.194 122.763 120.570 -0.001 0.000 2.509 153 I HA 0.549 4.719 4.170 0.000 0.000 0.293 153 I C 0.044 176.163 176.117 0.002 0.000 1.020 153 I CA -1.094 60.192 61.300 -0.024 0.000 1.088 153 I CB 1.257 39.237 38.000 -0.033 0.000 1.267 153 I HN 0.597 nan 8.210 nan 0.000 0.430 154 A N 7.378 130.192 122.820 -0.009 0.000 2.273 154 A HA 0.809 5.129 4.320 0.000 0.000 0.315 154 A C -0.810 176.829 177.584 0.093 0.000 1.256 154 A CA -0.423 51.638 52.037 0.040 0.000 0.851 154 A CB 0.672 19.682 19.000 0.017 0.000 1.172 154 A HN 0.665 nan 8.150 nan 0.000 0.508 155 L N 4.259 125.572 121.223 0.149 0.000 2.325 155 L HA 0.637 4.977 4.340 0.000 0.000 0.281 155 L C -0.110 176.903 176.870 0.238 0.000 1.004 155 L CA -0.331 54.631 54.840 0.203 0.000 0.823 155 L CB 1.384 43.594 42.059 0.251 0.000 1.236 155 L HN 0.789 nan 8.230 nan 0.000 0.415 156 I N -0.227 120.400 120.570 0.095 0.000 3.067 156 I HA 0.770 4.940 4.170 0.000 0.000 0.312 156 I C -1.066 174.738 176.117 -0.522 0.000 1.073 156 I CA -0.667 60.550 61.300 -0.137 0.000 1.016 156 I CB 2.340 40.312 38.000 -0.047 0.000 1.227 156 I HN 0.610 nan 8.210 nan 0.000 0.456 157 C N 3.717 122.563 119.300 -0.757 0.000 2.481 157 C HA 0.884 5.344 4.460 0.000 0.000 0.324 157 C C -0.106 174.615 174.990 -0.449 0.000 1.170 157 C CA 0.043 58.555 59.018 -0.842 0.000 1.361 157 C CB 0.461 27.204 27.740 -1.662 0.000 1.977 157 C HN 1.017 nan 8.230 nan 0.000 0.459 158 A N 5.643 128.280 122.820 -0.305 0.000 2.318 158 A HA 0.802 5.123 4.320 0.000 0.000 0.317 158 A C -0.481 177.007 177.584 -0.161 0.000 1.159 158 A CA -0.531 51.380 52.037 -0.211 0.000 0.799 158 A CB 0.662 19.549 19.000 -0.188 0.000 1.194 158 A HN 0.931 nan 8.150 nan 0.000 0.479 159 R N 3.533 123.952 120.500 -0.135 0.000 2.207 159 R HA 0.554 4.894 4.340 0.000 0.000 0.334 159 R C -1.105 175.143 176.300 -0.087 0.000 1.013 159 R CA -0.392 55.643 56.100 -0.109 0.000 0.858 159 R CB 0.345 30.590 30.300 -0.091 0.000 1.094 159 R HN 0.758 nan 8.270 nan 0.000 0.457 160 L N 2.839 124.016 121.223 -0.076 0.000 2.399 160 L HA 0.194 4.534 4.340 0.000 0.000 0.266 160 L C 0.283 177.129 176.870 -0.040 0.000 1.114 160 L CA -0.332 54.476 54.840 -0.053 0.000 0.804 160 L CB 1.196 43.232 42.059 -0.037 0.000 1.146 160 L HN 0.652 nan 8.230 nan 0.000 0.451 161 D N 2.077 122.462 120.400 -0.025 0.000 2.741 161 D HA 0.152 4.792 4.640 0.000 0.000 0.233 161 D C -0.642 175.657 176.300 -0.001 0.000 1.160 161 D CA -0.099 53.894 54.000 -0.012 0.000 1.003 161 D CB 0.156 40.951 40.800 -0.009 0.000 1.064 161 D HN 0.451 nan 8.370 nan 0.000 0.503 162 Q N 0.161 119.962 119.800 0.002 0.000 2.472 162 Q HA 0.350 4.690 4.340 0.000 0.000 0.281 162 Q C -2.654 173.366 176.000 0.034 0.000 0.997 162 Q CA -1.632 54.180 55.803 0.015 0.000 0.828 162 Q CB 1.909 30.653 28.738 0.011 0.000 1.443 162 Q HN -0.154 nan 8.270 nan 0.000 0.390 163 P HA -0.124 nan 4.420 nan 0.000 0.223 163 P C -0.519 176.844 177.300 0.106 0.000 1.151 163 P CA 1.031 64.191 63.100 0.101 0.000 0.787 163 P CB 0.519 32.254 31.700 0.058 0.000 0.788 164 Q N -0.728 119.105 119.800 0.055 0.000 2.359 164 Q HA 0.512 4.852 4.340 0.000 0.000 0.274 164 Q C -1.398 174.615 176.000 0.022 0.000 1.074 164 Q CA -0.845 54.985 55.803 0.044 0.000 0.810 164 Q CB 3.266 32.028 28.738 0.040 0.000 1.342 164 Q HN -0.293 nan 8.270 nan 0.000 0.427 165 V N 3.294 123.215 119.914 0.013 0.000 2.284 165 V HA 0.339 4.459 4.120 0.000 0.000 0.274 165 V C -2.333 173.768 176.094 0.012 0.000 1.023 165 V CA -1.771 60.536 62.300 0.013 0.000 0.808 165 V CB 0.845 32.669 31.823 0.002 0.000 1.035 165 V HN 0.611 nan 8.190 nan 0.000 0.445 166 P HA 0.288 nan 4.420 nan 0.000 0.274 166 P C 1.080 178.376 177.300 -0.008 0.000 1.237 166 P CA -0.340 62.765 63.100 0.009 0.000 0.793 166 P CB 1.127 32.836 31.700 0.015 0.000 0.977 167 L N 0.918 122.128 121.223 -0.022 0.000 2.191 167 L HA -0.188 4.152 4.340 0.000 0.000 0.212 167 L C 2.033 178.868 176.870 -0.058 0.000 1.103 167 L CA 2.018 56.825 54.840 -0.055 0.000 0.769 167 L CB -0.772 41.260 42.059 -0.045 0.000 0.908 167 L HN 0.449 nan 8.230 nan 0.000 0.438 168 S N -0.731 114.958 115.700 -0.018 0.000 2.603 168 S HA 0.014 4.484 4.470 0.000 0.000 0.220 168 S C 0.705 175.327 174.600 0.037 0.000 0.967 168 S CA -0.399 57.802 58.200 0.002 0.000 0.920 168 S CB -0.478 62.728 63.200 0.010 0.000 0.773 168 S HN 0.230 nan 8.310 nan 0.000 0.529 169 L N 3.850 125.105 121.223 0.053 0.000 2.540 169 L HA 0.234 4.574 4.340 0.000 0.000 0.276 169 L C 0.467 177.485 176.870 0.247 0.000 1.212 169 L CA 0.621 55.536 54.840 0.124 0.000 0.893 169 L CB 0.516 42.659 42.059 0.139 0.000 1.138 169 L HN 0.439 nan 8.230 nan 0.000 0.491 170 T N 2.167 116.836 114.554 0.192 0.000 2.949 170 T HA 0.482 4.832 4.350 0.000 0.000 0.287 170 T C 0.501 175.237 174.700 0.060 0.000 1.034 170 T CA -0.911 61.308 62.100 0.198 0.000 1.018 170 T CB 1.134 70.072 68.868 0.118 0.000 1.135 170 T HN 0.531 nan 8.240 nan 0.000 0.532 171 L N 1.301 122.484 121.223 -0.067 0.000 2.910 171 L HA 0.195 4.536 4.340 0.000 0.000 0.252 171 L C 2.243 179.060 176.870 -0.089 0.000 1.195 171 L CA -0.225 54.522 54.840 -0.155 0.000 1.003 171 L CB 0.030 41.867 42.059 -0.369 0.000 1.328 171 L HN 0.907 nan 8.230 nan 0.000 0.540 172 S N -1.951 113.725 115.700 -0.041 0.000 2.406 172 S HA -0.124 4.347 4.470 0.000 0.000 0.228 172 S C 0.857 175.443 174.600 -0.024 0.000 1.020 172 S CA 0.269 58.453 58.200 -0.026 0.000 0.965 172 S CB -0.247 62.949 63.200 -0.008 0.000 0.798 172 S HN 0.388 nan 8.310 nan 0.000 0.488 173 D N 1.768 122.156 120.400 -0.020 0.000 2.338 173 D HA 0.229 4.869 4.640 0.000 0.000 0.255 173 D C 0.727 177.016 176.300 -0.019 0.000 1.237 173 D CA 0.025 54.014 54.000 -0.018 0.000 0.883 173 D CB 0.748 41.542 40.800 -0.011 0.000 1.087 173 D HN 0.172 nan 8.370 nan 0.000 0.485 174 K N 2.531 122.916 120.400 -0.024 0.000 2.280 174 K HA -0.126 4.194 4.320 0.000 0.000 0.202 174 K C 1.141 177.743 176.600 0.003 0.000 1.047 174 K CA 0.501 56.782 56.287 -0.011 0.000 0.942 174 K CB 0.153 32.608 32.500 -0.075 0.000 0.739 174 K HN 0.373 nan 8.250 nan 0.000 0.457 175 N N 1.064 119.757 118.700 -0.012 0.000 2.272 175 N HA -0.137 4.604 4.740 0.000 0.000 0.185 175 N C 1.452 176.965 175.510 0.004 0.000 1.014 175 N CA 0.881 53.929 53.050 -0.003 0.000 0.870 175 N CB -0.144 38.337 38.487 -0.009 0.000 0.975 175 N HN 0.171 nan 8.380 nan 0.000 0.433 176 L N -0.022 121.200 121.223 -0.001 0.000 2.265 176 L HA -0.069 4.271 4.340 0.000 0.000 0.215 176 L C 1.558 178.423 176.870 -0.008 0.000 1.117 176 L CA 0.613 55.448 54.840 -0.009 0.000 0.782 176 L CB -0.230 41.816 42.059 -0.022 0.000 0.914 176 L HN 0.156 nan 8.230 nan 0.000 0.441 177 L N -1.195 120.037 121.223 0.015 0.000 2.558 177 L HA 0.043 4.384 4.340 0.000 0.000 0.225 177 L C 1.096 177.985 176.870 0.032 0.000 1.128 177 L CA -0.099 54.756 54.840 0.024 0.000 0.868 177 L CB -0.310 41.799 42.059 0.084 0.000 1.006 177 L HN 0.088 nan 8.230 nan 0.000 0.454 178 R N 1.519 122.041 120.500 0.036 0.000 2.502 178 R HA 0.015 4.355 4.340 0.000 0.000 0.292 178 R C 1.169 177.477 176.300 0.013 0.000 0.998 178 R CA 0.940 57.060 56.100 0.034 0.000 1.056 178 R CB -0.221 30.094 30.300 0.024 0.000 0.939 178 R HN 0.449 nan 8.270 nan 0.000 0.411 179 N N 1.726 120.435 118.700 0.014 0.000 2.815 179 N HA -0.197 4.543 4.740 0.000 0.000 0.247 179 N C 0.274 175.775 175.510 -0.015 0.000 1.030 179 N CA 1.419 54.469 53.050 0.001 0.000 0.881 179 N CB -1.860 36.629 38.487 0.003 0.000 1.134 179 N HN 0.459 nan 8.380 nan 0.000 0.582 180 L N 0.661 121.869 121.223 -0.026 0.000 2.456 180 L HA 0.247 4.587 4.340 0.000 0.000 0.272 180 L C 0.354 177.189 176.870 -0.059 0.000 1.189 180 L CA -0.543 54.270 54.840 -0.045 0.000 0.846 180 L CB 0.421 42.444 42.059 -0.059 0.000 1.111 180 L HN 0.386 nan 8.230 nan 0.000 0.475 181 D N 1.484 121.846 120.400 -0.062 0.000 2.478 181 D HA -0.086 4.554 4.640 0.000 0.000 0.234 181 D C 1.204 177.439 176.300 -0.109 0.000 1.154 181 D CA 0.184 54.140 54.000 -0.074 0.000 0.874 181 D CB 0.730 41.490 40.800 -0.067 0.000 1.198 181 D HN 0.608 nan 8.370 nan 0.000 0.455 182 E N 1.834 121.959 120.200 -0.126 0.000 2.085 182 E HA -0.256 4.095 4.350 0.000 0.000 0.194 182 E C 1.164 177.619 176.600 -0.242 0.000 0.994 182 E CA 1.098 57.389 56.400 -0.181 0.000 0.801 182 E CB -0.050 29.537 29.700 -0.189 0.000 0.743 182 E HN 0.320 nan 8.360 nan 0.000 0.453 183 K N 0.737 121.001 120.400 -0.227 0.000 2.147 183 K HA -0.159 4.162 4.320 0.000 0.000 0.205 183 K C 1.813 178.291 176.600 -0.202 0.000 1.049 183 K CA 1.697 57.840 56.287 -0.239 0.000 0.936 183 K CB -0.071 32.330 32.500 -0.165 0.000 0.722 183 K HN 0.369 nan 8.250 nan 0.000 0.446 184 D N 0.199 120.499 120.400 -0.167 0.000 2.305 184 D HA -0.101 4.539 4.640 0.000 0.000 0.206 184 D C 1.724 177.920 176.300 -0.173 0.000 0.974 184 D CA 0.560 54.460 54.000 -0.166 0.000 0.871 184 D CB -0.302 40.416 40.800 -0.137 0.000 0.947 184 D HN 0.106 nan 8.370 nan 0.000 0.516 185 L N -0.093 121.029 121.223 -0.168 0.000 2.017 185 L HA -0.049 4.291 4.340 0.000 0.000 0.208 185 L C 2.839 179.595 176.870 -0.189 0.000 1.073 185 L CA 1.156 55.895 54.840 -0.167 0.000 0.745 185 L CB -0.333 41.625 42.059 -0.168 0.000 0.894 185 L HN -0.032 nan 8.230 nan 0.000 0.432 186 R N -0.187 120.183 120.500 -0.216 0.000 2.081 186 R HA -0.156 4.184 4.340 0.000 0.000 0.235 186 R C 2.425 178.587 176.300 -0.230 0.000 1.131 186 R CA 1.347 57.317 56.100 -0.216 0.000 0.960 186 R CB -0.547 29.589 30.300 -0.273 0.000 0.856 186 R HN 0.375 nan 8.270 nan 0.000 0.436 187 A N 1.474 124.145 122.820 -0.247 0.000 1.865 187 A HA -0.168 4.152 4.320 0.000 0.000 0.217 187 A C 2.214 179.586 177.584 -0.353 0.000 1.191 187 A CA 1.328 53.183 52.037 -0.303 0.000 0.623 187 A CB -0.712 18.128 19.000 -0.267 0.000 0.826 187 A HN 0.197 nan 8.150 nan 0.000 0.444 188 L N -0.367 120.690 121.223 -0.278 0.000 2.131 188 L HA -0.174 4.166 4.340 0.000 0.000 0.210 188 L C 1.864 178.568 176.870 -0.276 0.000 1.092 188 L CA 1.044 55.715 54.840 -0.282 0.000 0.759 188 L CB -0.580 41.348 42.059 -0.219 0.000 0.903 188 L HN 0.359 nan 8.230 nan 0.000 0.435 189 N N 0.301 118.864 118.700 -0.228 0.000 2.512 189 N HA -0.070 4.671 4.740 0.000 0.000 0.183 189 N C 1.782 177.188 175.510 -0.174 0.000 1.073 189 N CA 0.945 53.892 53.050 -0.171 0.000 0.911 189 N CB -0.184 38.227 38.487 -0.127 0.000 0.964 189 N HN 0.320 nan 8.380 nan 0.000 0.447 190 G N 0.214 108.834 108.800 -0.300 0.000 2.459 190 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 190 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 190 G C 1.593 176.435 174.900 -0.096 0.000 1.183 190 G CA 1.428 46.341 45.100 -0.311 0.000 0.776 190 G HN 0.252 nan 8.290 nan 0.000 0.552 191 T N 0.550 114.991 114.554 -0.189 0.000 2.737 191 T HA -0.059 4.291 4.350 0.000 0.000 0.265 191 T C 2.521 177.179 174.700 -0.070 0.000 1.038 191 T CA 1.189 63.249 62.100 -0.067 0.000 1.144 191 T CB -0.148 68.588 68.868 -0.220 0.000 0.866 191 T HN 0.248 nan 8.240 nan 0.000 0.434 192 R N 0.377 120.802 120.500 -0.126 0.000 2.096 192 R HA -0.027 4.313 4.340 0.000 0.000 0.235 192 R C 2.484 178.765 176.300 -0.030 0.000 1.127 192 R CA 0.890 56.941 56.100 -0.083 0.000 0.968 192 R CB -0.697 29.549 30.300 -0.090 0.000 0.861 192 R HN 0.229 nan 8.270 nan 0.000 0.440 193 V N 0.431 120.333 119.914 -0.020 0.000 2.307 193 V HA -0.245 3.875 4.120 0.000 0.000 0.245 193 V C 2.193 178.307 176.094 0.034 0.000 1.045 193 V CA 2.138 64.443 62.300 0.009 0.000 1.024 193 V CB -0.506 31.326 31.823 0.014 0.000 0.651 193 V HN 0.383 nan 8.190 nan 0.000 0.449 194 T N -0.130 114.463 114.554 0.064 0.000 2.665 194 T HA -0.234 4.116 4.350 0.000 0.000 0.268 194 T C 1.632 176.365 174.700 0.056 0.000 1.035 194 T CA 1.983 64.136 62.100 0.088 0.000 1.151 194 T CB -0.419 68.525 68.868 0.127 0.000 0.862 194 T HN 0.502 nan 8.240 nan 0.000 0.438 195 D N 0.782 121.205 120.400 0.038 0.000 2.144 195 D HA -0.054 4.586 4.640 0.000 0.000 0.199 195 D C 2.276 178.581 176.300 0.009 0.000 0.984 195 D CA 0.890 54.905 54.000 0.025 0.000 0.834 195 D CB -0.255 40.556 40.800 0.017 0.000 0.955 195 D HN 0.540 nan 8.370 nan 0.000 0.465 196 E N 0.214 120.415 120.200 0.003 0.000 2.106 196 E HA -0.084 4.266 4.350 0.000 0.000 0.192 196 E C 2.386 178.973 176.600 -0.022 0.000 0.984 196 E CA 0.305 56.704 56.400 -0.002 0.000 0.806 196 E CB -0.015 29.687 29.700 0.003 0.000 0.750 196 E HN 0.321 nan 8.360 nan 0.000 0.458 197 I N 1.270 121.818 120.570 -0.037 0.000 2.151 197 I HA -0.320 3.850 4.170 0.000 0.000 0.243 197 I C 2.413 178.397 176.117 -0.221 0.000 1.080 197 I CA 1.196 62.425 61.300 -0.119 0.000 1.339 197 I CB -0.274 37.678 38.000 -0.079 0.000 1.039 197 I HN 0.115 nan 8.210 nan 0.000 0.409 198 L N 0.018 121.162 121.223 -0.131 0.000 2.131 198 L HA -0.174 4.167 4.340 0.000 0.000 0.210 198 L C 2.318 179.148 176.870 -0.066 0.000 1.092 198 L CA 1.019 55.787 54.840 -0.119 0.000 0.759 198 L CB -0.456 41.596 42.059 -0.011 0.000 0.903 198 L HN 0.250 nan 8.230 nan 0.000 0.435 199 E N -0.142 120.049 120.200 -0.015 0.000 2.481 199 E HA 0.024 4.374 4.350 0.000 0.000 0.195 199 E C 1.834 178.510 176.600 0.126 0.000 1.047 199 E CA 0.538 56.970 56.400 0.053 0.000 0.867 199 E CB 0.369 30.092 29.700 0.039 0.000 0.858 199 E HN 0.497 nan 8.360 nan 0.000 0.513 200 L N 0.504 121.761 121.223 0.056 0.000 2.640 200 L HA 0.107 4.447 4.340 0.000 0.000 0.230 200 L C 0.514 177.442 176.870 0.098 0.000 1.123 200 L CA -0.154 54.770 54.840 0.140 0.000 0.900 200 L CB 0.738 42.821 42.059 0.039 0.000 1.146 200 L HN -0.154 nan 8.230 nan 0.000 0.484 201 V N -4.236 115.591 119.914 -0.145 0.000 2.513 201 V HA 0.435 4.555 4.120 0.000 0.000 0.299 201 V C -1.754 173.915 176.094 -0.709 0.000 1.035 201 V CA -1.687 60.390 62.300 -0.372 0.000 0.889 201 V CB 1.253 32.810 31.823 -0.443 0.000 0.988 201 V HN -0.139 nan 8.190 nan 0.000 0.440 202 P HA -0.043 nan 4.420 nan 0.000 0.217 202 P C 0.185 177.201 177.300 -0.472 0.000 1.150 202 P CA 1.318 63.684 63.100 -1.223 0.000 0.832 202 P CB 0.211 31.471 31.700 -0.733 0.000 0.787 203 K N -1.059 119.187 120.400 -0.257 0.000 2.675 203 K HA 0.258 4.578 4.320 0.000 0.000 0.224 203 K C -2.342 174.255 176.600 -0.004 0.000 1.003 203 K CA -1.790 54.442 56.287 -0.091 0.000 1.034 203 K CB 2.060 34.533 32.500 -0.046 0.000 1.218 203 K HN -0.203 nan 8.250 nan 0.000 0.507 204 P HA -0.209 nan 4.420 nan 0.000 0.216 204 P C 0.657 178.062 177.300 0.175 0.000 1.154 204 P CA 1.315 64.481 63.100 0.110 0.000 0.865 204 P CB 0.308 32.050 31.700 0.071 0.000 0.789 205 N N -1.113 117.643 118.700 0.092 0.000 2.270 205 N HA -0.061 4.680 4.740 0.000 0.000 0.181 205 N C 1.736 177.277 175.510 0.051 0.000 1.016 205 N CA 0.736 53.828 53.050 0.070 0.000 0.870 205 N CB -0.805 37.706 38.487 0.041 0.000 0.979 205 N HN 0.008 nan 8.380 nan 0.000 0.431 206 V N 1.473 121.420 119.914 0.054 0.000 2.287 206 V HA -0.230 3.890 4.120 0.000 0.000 0.248 206 V C 2.071 178.194 176.094 0.048 0.000 1.053 206 V CA 1.440 63.763 62.300 0.038 0.000 1.027 206 V CB -0.701 31.143 31.823 0.037 0.000 0.646 206 V HN 0.189 nan 8.190 nan 0.000 0.447 207 F N 1.357 121.284 119.950 -0.039 0.000 2.095 207 F HA -0.193 4.334 4.527 0.000 0.000 0.298 207 F C 2.559 178.340 175.800 -0.033 0.000 1.104 207 F CA 1.825 59.804 58.000 -0.035 0.000 1.232 207 F CB -0.378 38.605 39.000 -0.028 0.000 0.987 207 F HN -0.049 nan 8.300 nan 0.000 0.475 208 R N 0.172 120.554 120.500 -0.197 0.000 2.073 208 R HA -0.164 4.177 4.340 0.000 0.000 0.234 208 R C 2.218 178.353 176.300 -0.275 0.000 1.134 208 R CA 1.718 57.635 56.100 -0.305 0.000 0.952 208 R CB -0.530 29.741 30.300 -0.049 0.000 0.850 208 R HN 0.322 nan 8.270 nan 0.000 0.433 209 I N 0.767 121.243 120.570 -0.157 0.000 2.179 209 I HA -0.218 3.953 4.170 0.000 0.000 0.242 209 I C 2.574 178.556 176.117 -0.226 0.000 1.088 209 I CA 1.372 62.585 61.300 -0.145 0.000 1.357 209 I CB -1.477 36.478 38.000 -0.076 0.000 1.051 209 I HN 0.150 nan 8.210 nan 0.000 0.409 210 A N 0.793 123.471 122.820 -0.236 0.000 1.883 210 A HA -0.236 4.085 4.320 0.000 0.000 0.217 210 A C 2.326 179.693 177.584 -0.361 0.000 1.186 210 A CA 1.739 53.608 52.037 -0.280 0.000 0.624 210 A CB -0.993 17.873 19.000 -0.223 0.000 0.822 210 A HN 0.388 nan 8.150 nan 0.000 0.444 211 L N -0.185 120.770 121.223 -0.447 0.000 2.046 211 L HA -0.102 4.239 4.340 0.000 0.000 0.208 211 L C 2.402 179.086 176.870 -0.309 0.000 1.077 211 L CA 1.878 56.462 54.840 -0.426 0.000 0.747 211 L CB -0.686 40.979 42.059 -0.656 0.000 0.896 211 L HN 0.357 nan 8.230 nan 0.000 0.432 212 R N -0.576 119.729 120.500 -0.325 0.000 2.091 212 R HA -0.162 4.178 4.340 0.000 0.000 0.238 212 R C 2.220 178.342 176.300 -0.298 0.000 1.136 212 R CA 1.392 57.295 56.100 -0.329 0.000 0.959 212 R CB -0.635 29.413 30.300 -0.420 0.000 0.856 212 R HN 0.546 nan 8.270 nan 0.000 0.437 213 A N 1.136 123.806 122.820 -0.250 0.000 1.898 213 A HA -0.121 4.199 4.320 0.000 0.000 0.216 213 A C 2.038 179.622 177.584 0.001 0.000 1.181 213 A CA 1.055 53.027 52.037 -0.108 0.000 0.620 213 A CB -0.269 18.696 19.000 -0.059 0.000 0.819 213 A HN 0.083 nan 8.150 nan 0.000 0.442 214 I N 0.074 120.535 120.570 -0.181 0.000 2.315 214 I HA -0.188 3.982 4.170 0.000 0.000 0.248 214 I C 2.192 178.277 176.117 -0.053 0.000 1.117 214 I CA 1.506 62.694 61.300 -0.188 0.000 1.404 214 I CB -1.187 36.489 38.000 -0.540 0.000 1.071 214 I HN 0.361 nan 8.210 nan 0.000 0.419 215 K N 0.250 120.600 120.400 -0.083 0.000 2.026 215 K HA -0.198 4.122 4.320 0.000 0.000 0.208 215 K C 2.053 178.590 176.600 -0.106 0.000 1.048 215 K CA 1.134 57.420 56.287 -0.001 0.000 0.929 215 K CB -0.353 32.146 32.500 -0.001 0.000 0.713 215 K HN 0.106 nan 8.250 nan 0.000 0.439 216 L N 0.382 121.502 121.223 -0.172 0.000 2.017 216 L HA -0.154 4.186 4.340 0.000 0.000 0.208 216 L C 2.087 178.928 176.870 -0.048 0.000 1.073 216 L CA 1.684 56.371 54.840 -0.256 0.000 0.745 216 L CB -0.712 41.005 42.059 -0.570 0.000 0.894 216 L HN 0.350 nan 8.230 nan 0.000 0.432 217 W N 0.564 121.875 121.300 0.017 0.000 2.333 217 W HA -0.249 4.411 4.660 -0.000 0.000 0.316 217 W C 2.289 178.823 176.519 0.024 0.000 1.215 217 W CA 2.735 60.213 57.345 0.221 0.000 1.278 217 W CB -0.601 29.049 29.460 0.318 0.000 1.154 217 W HN 0.249 nan 8.180 nan 0.000 0.486 218 A N 0.206 122.883 122.820 -0.238 0.000 1.933 218 A HA -0.239 4.082 4.320 0.000 0.000 0.218 218 A C 1.875 179.262 177.584 -0.329 0.000 1.175 218 A CA 1.964 53.636 52.037 -0.610 0.000 0.628 218 A CB -0.922 17.724 19.000 -0.590 0.000 0.814 218 A HN 0.569 nan 8.150 nan 0.000 0.444 219 Q N -0.769 118.893 119.800 -0.230 0.000 2.030 219 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 219 Q C 2.421 178.274 176.000 -0.244 0.000 0.986 219 Q CA 1.563 57.196 55.803 -0.284 0.000 0.843 219 Q CB -0.194 28.327 28.738 -0.362 0.000 0.904 219 Q HN 0.425 nan 8.270 nan 0.000 0.420 220 R N 0.330 120.711 120.500 -0.198 0.000 2.091 220 R HA -0.055 4.286 4.340 0.000 0.000 0.238 220 R C 1.822 178.034 176.300 -0.147 0.000 1.136 220 R CA 1.079 57.109 56.100 -0.117 0.000 0.959 220 R CB -0.229 30.063 30.300 -0.013 0.000 0.856 220 R HN 0.175 nan 8.270 nan 0.000 0.437 221 R N 0.129 120.441 120.500 -0.314 0.000 2.313 221 R HA 0.155 4.495 4.340 0.000 0.000 0.199 221 R C 0.654 176.782 176.300 -0.287 0.000 0.958 221 R CA 0.502 56.404 56.100 -0.330 0.000 1.047 221 R CB -0.415 29.511 30.300 -0.623 0.000 0.955 221 R HN 0.253 nan 8.270 nan 0.000 0.481 222 A N 0.723 123.354 122.820 -0.314 0.000 2.739 222 A HA -0.156 4.164 4.320 0.000 0.000 0.296 222 A C 0.720 177.898 177.584 -0.678 0.000 1.488 222 A CA 0.948 52.735 52.037 -0.418 0.000 0.746 222 A CB -2.137 16.684 19.000 -0.298 0.000 1.047 222 A HN 0.252 nan 8.150 nan 0.000 0.477 223 V N -3.816 115.744 119.914 -0.591 0.000 2.854 223 V HA 0.647 4.767 4.120 0.000 0.000 0.366 223 V C -0.321 175.786 176.094 0.021 0.000 1.322 223 V CA 0.157 62.043 62.300 -0.689 0.000 1.243 223 V CB -0.412 31.252 31.823 -0.265 0.000 1.337 223 V HN 1.014 nan 8.190 nan 0.000 0.585 224 Y N 1.006 121.226 120.300 -0.133 0.000 2.333 224 Y HA 0.773 5.323 4.550 0.000 0.000 0.324 224 Y C -0.217 175.738 175.900 0.092 0.000 1.033 224 Y CA -0.143 58.062 58.100 0.174 0.000 1.224 224 Y CB 1.450 39.939 38.460 0.049 0.000 1.120 224 Y HN 0.498 nan 8.280 nan 0.000 0.457 225 A N 4.690 127.733 122.820 0.372 0.000 1.546 225 A HA 0.077 4.397 4.320 0.000 0.000 0.249 225 A C -0.467 177.217 177.584 0.166 0.000 1.020 225 A CA -0.366 51.842 52.037 0.286 0.000 0.846 225 A CB -0.414 18.791 19.000 0.341 0.000 0.982 225 A HN 0.886 nan 8.150 nan 0.000 0.341 226 N N 1.911 120.635 118.700 0.040 0.000 2.094 226 N HA -0.186 4.554 4.740 0.000 0.000 0.191 226 N C 1.493 176.949 175.510 -0.089 0.000 1.023 226 N CA 2.339 55.364 53.050 -0.042 0.000 0.857 226 N CB -0.169 38.281 38.487 -0.061 0.000 1.013 226 N HN 0.829 nan 8.380 nan 0.000 0.426 227 I N -0.994 119.463 120.570 -0.188 0.000 2.335 227 I HA -0.212 3.958 4.170 0.000 0.000 0.251 227 I C 0.577 176.475 176.117 -0.364 0.000 1.129 227 I CA 1.204 62.289 61.300 -0.359 0.000 1.402 227 I CB -0.071 37.583 38.000 -0.576 0.000 1.069 227 I HN 0.157 nan 8.210 nan 0.000 0.424 228 F N 0.325 120.290 119.950 0.026 0.000 2.693 228 F HA 0.316 4.843 4.527 0.001 0.000 0.303 228 F C 1.541 177.307 175.800 -0.057 0.000 1.097 228 F CA 0.314 58.331 58.000 0.028 0.000 1.330 228 F CB 0.645 39.709 39.000 0.106 0.000 1.067 228 F HN 0.192 nan 8.300 nan 0.000 0.565 229 G N 0.095 108.898 108.800 0.004 0.000 2.141 229 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 229 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 229 G C -0.079 174.573 174.900 -0.414 0.000 0.984 229 G CA -0.584 44.387 45.100 -0.216 0.000 0.660 229 G HN 0.244 nan 8.290 nan 0.000 0.525 230 F N 0.566 120.494 119.950 -0.038 0.000 2.497 230 F HA 0.626 5.153 4.527 0.000 0.000 0.331 230 F C -1.864 173.827 175.800 -0.183 0.000 1.060 230 F CA -2.561 55.394 58.000 -0.075 0.000 0.989 230 F CB 1.507 40.531 39.000 0.040 0.000 1.245 230 F HN -0.192 nan 8.300 nan 0.000 0.486 231 P HA 0.171 nan 4.420 nan 0.000 0.268 231 P C -0.219 176.823 177.300 -0.430 0.000 1.205 231 P CA -0.016 62.762 63.100 -0.537 0.000 0.771 231 P CB 0.610 31.496 31.700 -1.356 0.000 0.858 232 G N 1.202 109.778 108.800 -0.374 0.000 2.606 232 G HA2 0.397 4.357 3.960 0.000 0.000 0.262 232 G HA3 0.397 4.357 3.960 0.000 0.000 0.262 232 G C 1.295 176.006 174.900 -0.314 0.000 1.394 232 G CA -0.183 44.712 45.100 -0.342 0.000 1.044 232 G HN 0.498 nan 8.290 nan 0.000 0.553 233 G N -1.218 107.521 108.800 -0.101 0.000 2.440 233 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 233 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 233 G C 1.632 176.604 174.900 0.120 0.000 1.154 233 G CA 1.490 46.663 45.100 0.123 0.000 0.767 233 G HN 0.563 nan 8.290 nan 0.000 0.552 234 V N 0.944 120.895 119.914 0.063 0.000 2.453 234 V HA 0.124 4.245 4.120 0.000 0.000 0.247 234 V C 3.149 179.262 176.094 0.031 0.000 1.048 234 V CA 2.125 64.469 62.300 0.074 0.000 1.049 234 V CB -0.390 31.470 31.823 0.062 0.000 0.672 234 V HN 0.445 nan 8.190 nan 0.000 0.457 235 A N -0.954 121.814 122.820 -0.085 0.000 1.877 235 A HA -0.233 4.087 4.320 0.000 0.000 0.216 235 A C 1.923 179.445 177.584 -0.105 0.000 1.186 235 A CA 1.987 53.910 52.037 -0.189 0.000 0.620 235 A CB -1.054 17.712 19.000 -0.389 0.000 0.822 235 A HN 0.733 nan 8.150 nan 0.000 0.443 236 W N -0.290 121.026 121.300 0.027 0.000 2.338 236 W HA -0.097 4.563 4.660 0.000 0.000 0.304 236 W C 2.783 179.389 176.519 0.145 0.000 1.212 236 W CA 1.053 58.469 57.345 0.118 0.000 1.264 236 W CB -0.121 29.380 29.460 0.067 0.000 1.142 236 W HN 0.417 nan 8.180 nan 0.000 0.512 237 A N 0.096 123.118 122.820 0.337 0.000 1.883 237 A HA -0.242 4.079 4.320 0.000 0.000 0.217 237 A C 1.918 179.732 177.584 0.383 0.000 1.186 237 A CA 1.991 54.238 52.037 0.351 0.000 0.624 237 A CB -0.846 18.355 19.000 0.334 0.000 0.822 237 A HN 0.277 nan 8.150 nan 0.000 0.444 238 M N -0.862 118.873 119.600 0.226 0.000 2.175 238 M HA -0.035 4.446 4.480 0.000 0.000 0.264 238 M C 2.122 178.513 176.300 0.151 0.000 1.063 238 M CA 1.058 56.443 55.300 0.142 0.000 1.119 238 M CB -0.452 32.174 32.600 0.043 0.000 1.377 238 M HN 0.366 nan 8.290 nan 0.000 0.415 239 L N -0.549 120.787 121.223 0.188 0.000 2.017 239 L HA -0.197 4.143 4.340 0.000 0.000 0.208 239 L C 2.435 179.520 176.870 0.359 0.000 1.073 239 L CA 0.987 55.949 54.840 0.204 0.000 0.745 239 L CB -0.664 41.575 42.059 0.299 0.000 0.894 239 L HN 0.105 nan 8.230 nan 0.000 0.432 240 V N -0.052 120.155 119.914 0.488 0.000 2.343 240 V HA -0.299 3.821 4.120 0.000 0.000 0.247 240 V C 2.743 179.073 176.094 0.392 0.000 1.051 240 V CA 1.757 64.299 62.300 0.403 0.000 1.036 240 V CB -0.938 30.986 31.823 0.168 0.000 0.654 240 V HN 0.493 nan 8.190 nan 0.000 0.451 241 A N 0.306 123.377 122.820 0.418 0.000 1.908 241 A HA -0.293 4.027 4.320 0.000 0.000 0.218 241 A C 2.309 179.967 177.584 0.122 0.000 1.181 241 A CA 2.321 54.473 52.037 0.192 0.000 0.627 241 A CB -0.552 18.435 19.000 -0.022 0.000 0.818 241 A HN 0.467 nan 8.150 nan 0.000 0.445 242 R N 0.024 120.600 120.500 0.127 0.000 2.081 242 R HA -0.092 4.248 4.340 0.000 0.000 0.235 242 R C 1.778 178.163 176.300 0.141 0.000 1.131 242 R CA 1.798 57.959 56.100 0.102 0.000 0.960 242 R CB -0.517 29.814 30.300 0.051 0.000 0.856 242 R HN 0.478 nan 8.270 nan 0.000 0.436 243 I N -0.006 120.673 120.570 0.181 0.000 2.226 243 I HA -0.291 3.880 4.170 0.000 0.000 0.245 243 I C 2.336 178.607 176.117 0.257 0.000 1.100 243 I CA 0.959 62.405 61.300 0.243 0.000 1.374 243 I CB -1.542 36.605 38.000 0.246 0.000 1.057 243 I HN 0.235 nan 8.210 nan 0.000 0.413 244 C N 0.581 119.999 119.300 0.196 0.000 2.413 244 C HA -0.194 4.267 4.460 0.000 0.000 0.276 244 C C 2.904 177.938 174.990 0.073 0.000 1.248 244 C CA 0.795 59.896 59.018 0.138 0.000 1.742 244 C CB -1.158 26.662 27.740 0.134 0.000 2.017 244 C HN 0.551 nan 8.230 nan 0.000 0.481 245 Q N 0.042 119.878 119.800 0.061 0.000 2.124 245 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 245 Q C 2.065 178.089 176.000 0.040 0.000 0.977 245 Q CA 1.200 57.032 55.803 0.049 0.000 0.850 245 Q CB -0.208 28.584 28.738 0.091 0.000 0.901 245 Q HN 0.686 nan 8.270 nan 0.000 0.429 246 L N -1.073 120.173 121.223 0.039 0.000 2.313 246 L HA -0.055 4.285 4.340 0.000 0.000 0.214 246 L C 0.200 176.835 176.870 -0.391 0.000 1.119 246 L CA 0.559 55.314 54.840 -0.141 0.000 0.809 246 L CB 0.268 42.255 42.059 -0.120 0.000 0.933 246 L HN 0.199 nan 8.230 nan 0.000 0.449 247 Y N -0.881 119.432 120.300 0.022 0.000 2.511 247 Y HA 0.246 4.797 4.550 0.000 0.000 0.356 247 Y C -1.631 174.268 175.900 -0.002 0.000 1.002 247 Y CA -1.797 56.309 58.100 0.010 0.000 1.127 247 Y CB 0.352 38.817 38.460 0.008 0.000 1.137 247 Y HN -0.073 nan 8.280 nan 0.000 0.652 248 P HA -0.091 nan 4.420 nan 0.000 0.226 248 P C 0.291 177.604 177.300 0.023 0.000 1.153 248 P CA 1.373 64.480 63.100 0.013 0.000 0.777 248 P CB 0.586 32.290 31.700 0.006 0.000 0.794 249 N N -0.776 117.960 118.700 0.060 0.000 2.187 249 N HA 0.173 4.913 4.740 0.000 0.000 0.212 249 N C 0.616 176.165 175.510 0.064 0.000 1.152 249 N CA -0.094 52.987 53.050 0.052 0.000 0.872 249 N CB 0.553 39.069 38.487 0.048 0.000 1.025 249 N HN 0.084 nan 8.380 nan 0.000 0.514 250 A N 0.870 123.744 122.820 0.089 0.000 2.332 250 A HA 0.408 4.728 4.320 0.000 0.000 0.258 250 A C 0.964 178.576 177.584 0.048 0.000 1.087 250 A CA -0.541 51.537 52.037 0.068 0.000 0.802 250 A CB 0.322 19.357 19.000 0.058 0.000 1.042 250 A HN 0.431 nan 8.150 nan 0.000 0.489 251 C N 0.175 119.503 119.300 0.047 0.000 2.500 251 C HA 0.550 5.011 4.460 0.000 0.000 0.367 251 C C 1.788 176.801 174.990 0.038 0.000 1.283 251 C CA 0.046 59.094 59.018 0.051 0.000 2.456 251 C CB 0.221 28.009 27.740 0.080 0.000 2.457 251 C HN 0.824 nan 8.230 nan 0.000 0.632 252 S N 1.470 117.178 115.700 0.013 0.000 2.374 252 S HA -0.156 4.314 4.470 0.000 0.000 0.227 252 S C 2.170 176.765 174.600 -0.009 0.000 1.037 252 S CA 1.814 59.995 58.200 -0.030 0.000 1.024 252 S CB -0.754 62.398 63.200 -0.081 0.000 0.861 252 S HN 1.105 nan 8.310 nan 0.000 0.456 253 A N 1.053 123.920 122.820 0.079 0.000 1.908 253 A HA -0.056 4.264 4.320 0.000 0.000 0.218 253 A C 2.357 180.221 177.584 0.467 0.000 1.181 253 A CA 1.591 53.801 52.037 0.289 0.000 0.627 253 A CB -0.846 18.433 19.000 0.464 0.000 0.818 253 A HN 0.362 nan 8.150 nan 0.000 0.445 254 V N 0.044 120.120 119.914 0.270 0.000 2.379 254 V HA -0.226 3.894 4.120 0.000 0.000 0.245 254 V C 2.386 178.394 176.094 -0.144 0.000 1.044 254 V CA 1.771 64.049 62.300 -0.036 0.000 1.036 254 V CB -0.631 31.108 31.823 -0.140 0.000 0.664 254 V HN 0.571 nan 8.190 nan 0.000 0.453 255 I N -0.279 120.230 120.570 -0.101 0.000 2.194 255 I HA -0.312 3.858 4.170 0.000 0.000 0.246 255 I C 2.324 178.354 176.117 -0.144 0.000 1.093 255 I CA 1.664 62.886 61.300 -0.131 0.000 1.355 255 I CB -0.318 37.650 38.000 -0.054 0.000 1.046 255 I HN 0.282 nan 8.210 nan 0.000 0.413 256 L N 0.206 121.354 121.223 -0.125 0.000 2.012 256 L HA -0.280 4.061 4.340 0.000 0.000 0.210 256 L C 2.481 179.265 176.870 -0.143 0.000 1.073 256 L CA 1.793 56.487 54.840 -0.243 0.000 0.748 256 L CB -0.988 41.030 42.059 -0.068 0.000 0.891 256 L HN 0.450 nan 8.230 nan 0.000 0.431 257 N N 0.232 118.982 118.700 0.084 0.000 2.043 257 N HA -0.224 4.516 4.740 0.000 0.000 0.193 257 N C 2.051 177.555 175.510 -0.009 0.000 1.037 257 N CA 1.333 54.450 53.050 0.113 0.000 0.851 257 N CB 0.112 38.575 38.487 -0.041 0.000 1.027 257 N HN 0.196 nan 8.380 nan 0.000 0.422 258 R N 0.429 120.825 120.500 -0.173 0.000 2.096 258 R HA -0.104 4.236 4.340 0.000 0.000 0.235 258 R C 2.090 178.344 176.300 -0.076 0.000 1.127 258 R CA 0.590 56.561 56.100 -0.215 0.000 0.968 258 R CB -1.557 28.345 30.300 -0.662 0.000 0.861 258 R HN 0.402 nan 8.270 nan 0.000 0.440 259 F N 0.826 120.594 119.950 -0.303 0.000 2.065 259 F HA -0.261 4.266 4.527 0.000 0.000 0.298 259 F C 1.953 177.496 175.800 -0.428 0.000 1.112 259 F CA 1.689 59.448 58.000 -0.401 0.000 1.212 259 F CB -0.438 38.194 39.000 -0.613 0.000 0.975 259 F HN -0.094 nan 8.300 nan 0.000 0.476 260 F N 0.179 120.147 119.950 0.031 0.000 2.146 260 F HA -0.162 4.365 4.527 0.001 0.000 0.298 260 F C 2.303 178.052 175.800 -0.085 0.000 1.096 260 F CA 1.107 59.050 58.000 -0.094 0.000 1.275 260 F CB -0.529 38.492 39.000 0.034 0.000 1.008 260 F HN -0.031 nan 8.300 nan 0.000 0.480 261 I N -0.115 120.535 120.570 0.133 0.000 2.142 261 I HA -0.300 3.870 4.170 0.000 0.000 0.240 261 I C 2.360 178.521 176.117 0.074 0.000 1.078 261 I CA 0.938 62.299 61.300 0.102 0.000 1.343 261 I CB -0.388 37.654 38.000 0.071 0.000 1.046 261 I HN 0.067 nan 8.210 nan 0.000 0.405 262 I N 0.680 121.273 120.570 0.039 0.000 2.163 262 I HA -0.279 3.891 4.170 0.000 0.000 0.243 262 I C 2.486 178.663 176.117 0.100 0.000 1.085 262 I CA 1.969 63.324 61.300 0.090 0.000 1.347 262 I CB -0.904 37.171 38.000 0.126 0.000 1.044 262 I HN 0.269 nan 8.210 nan 0.000 0.408 263 L N 0.391 121.531 121.223 -0.140 0.000 2.240 263 L HA -0.113 4.227 4.340 0.000 0.000 0.211 263 L C 2.662 179.687 176.870 0.259 0.000 1.106 263 L CA 1.128 55.872 54.840 -0.161 0.000 0.793 263 L CB -0.492 41.022 42.059 -0.909 0.000 0.927 263 L HN 0.296 nan 8.230 nan 0.000 0.446 264 S N -0.940 114.898 115.700 0.229 0.000 2.428 264 S HA -0.095 4.375 4.470 0.000 0.000 0.230 264 S C 1.662 176.460 174.600 0.329 0.000 1.014 264 S CA 0.614 59.072 58.200 0.431 0.000 0.957 264 S CB -0.113 63.304 63.200 0.363 0.000 0.784 264 S HN 0.374 nan 8.310 nan 0.000 0.499 265 E N -0.046 120.284 120.200 0.217 0.000 2.442 265 E HA 0.076 4.426 4.350 0.000 0.000 0.195 265 E C 0.303 176.947 176.600 0.073 0.000 1.030 265 E CA -0.315 56.165 56.400 0.133 0.000 0.869 265 E CB -0.157 29.589 29.700 0.076 0.000 0.857 265 E HN 0.652 nan 8.360 nan 0.000 0.505 266 W N 2.878 124.069 121.300 -0.182 0.000 2.257 266 W HA -0.053 4.607 4.660 -0.000 0.000 0.337 266 W C 0.437 176.625 176.519 -0.552 0.000 1.321 266 W CA 0.228 57.266 57.345 -0.512 0.000 1.267 266 W CB 0.305 29.175 29.460 -0.984 0.000 1.187 266 W HN -0.118 nan 8.180 nan 0.000 0.565 267 N N 6.464 124.831 118.700 -0.554 0.000 3.050 267 N HA -0.006 4.735 4.740 0.000 0.000 0.289 267 N C -0.667 174.801 175.510 -0.069 0.000 1.209 267 N CA -0.257 52.645 53.050 -0.247 0.000 1.154 267 N CB -0.570 37.774 38.487 -0.237 0.000 1.444 267 N HN 0.244 nan 8.380 nan 0.000 0.529 268 W N 2.007 123.505 121.300 0.329 0.000 2.231 268 W HA 0.124 4.784 4.660 -0.000 0.000 0.341 268 W C -1.091 175.540 176.519 0.186 0.000 1.298 268 W CA -1.346 56.187 57.345 0.312 0.000 1.266 268 W CB 0.386 29.992 29.460 0.244 0.000 1.172 268 W HN 0.384 nan 8.180 nan 0.000 0.568 269 P HA -0.013 nan 4.420 nan 0.000 0.249 269 P C -0.428 177.157 177.300 0.475 0.000 1.583 269 P CA 0.073 63.478 63.100 0.507 0.000 0.988 269 P CB 0.334 32.248 31.700 0.356 0.000 1.530 270 Q N 2.376 122.390 119.800 0.357 0.000 2.330 270 Q HA 0.156 4.496 4.340 0.000 0.000 0.279 270 Q C -2.003 174.299 176.000 0.503 0.000 1.024 270 Q CA -1.559 54.428 55.803 0.306 0.000 0.900 270 Q CB -0.355 28.414 28.738 0.051 0.000 1.221 270 Q HN 0.336 nan 8.270 nan 0.000 0.396 271 P HA 0.099 nan 4.420 nan 0.000 0.278 271 P C -0.561 176.915 177.300 0.294 0.000 1.238 271 P CA -0.333 62.918 63.100 0.252 0.000 0.794 271 P CB 0.808 32.516 31.700 0.013 0.000 0.955 272 V N 4.975 124.949 119.914 0.101 0.000 2.408 272 V HA 0.251 4.371 4.120 0.000 0.000 0.267 272 V C 0.668 176.757 176.094 -0.009 0.000 1.047 272 V CA 0.021 62.322 62.300 0.003 0.000 0.937 272 V CB -0.108 31.579 31.823 -0.228 0.000 0.999 272 V HN 0.391 nan 8.190 nan 0.000 0.472 273 I N 5.336 125.944 120.570 0.063 0.000 2.498 273 I HA 0.343 4.514 4.170 0.000 0.000 0.290 273 I C 0.522 176.672 176.117 0.056 0.000 1.032 273 I CA -0.451 60.872 61.300 0.037 0.000 1.073 273 I CB 2.459 40.500 38.000 0.068 0.000 1.251 273 I HN 0.462 nan 8.210 nan 0.000 0.426 274 L N 5.077 126.321 121.223 0.036 0.000 2.477 274 L HA 0.210 4.550 4.340 0.000 0.000 0.220 274 L C 0.432 177.331 176.870 0.048 0.000 1.106 274 L CA 0.438 55.303 54.840 0.042 0.000 0.851 274 L CB -0.180 41.892 42.059 0.023 0.000 0.994 274 L HN 0.600 nan 8.230 nan 0.000 0.462 275 K N -1.236 119.192 120.400 0.046 0.000 2.587 275 K HA 0.426 4.746 4.320 0.000 0.000 0.276 275 K C -3.013 173.618 176.600 0.051 0.000 0.956 275 K CA -1.581 54.731 56.287 0.041 0.000 0.857 275 K CB 1.158 33.677 32.500 0.031 0.000 1.431 275 K HN -0.375 nan 8.250 nan 0.000 0.420 276 P HA 0.021 nan 4.420 nan 0.000 0.262 276 P C -0.539 176.807 177.300 0.077 0.000 1.182 276 P CA 0.146 63.281 63.100 0.058 0.000 0.761 276 P CB 0.242 31.965 31.700 0.039 0.000 0.795 277 I N 3.065 123.698 120.570 0.106 0.000 2.587 277 I HA -0.042 4.128 4.170 0.000 0.000 0.284 277 I C 1.083 177.281 176.117 0.135 0.000 1.134 277 I CA 0.390 61.772 61.300 0.137 0.000 1.410 277 I CB -0.030 38.081 38.000 0.185 0.000 1.392 277 I HN 0.318 nan 8.210 nan 0.000 0.545 278 E N 5.774 126.069 120.200 0.158 0.000 2.344 278 E HA 0.079 4.429 4.350 0.000 0.000 0.270 278 E C -0.716 176.012 176.600 0.213 0.000 1.021 278 E CA -0.427 56.063 56.400 0.150 0.000 0.887 278 E CB 0.741 30.520 29.700 0.133 0.000 0.997 278 E HN 0.400 nan 8.360 nan 0.000 0.429 279 D N 1.552 122.030 120.400 0.129 0.000 2.304 279 D HA 0.328 4.968 4.640 0.000 0.000 0.247 279 D C 0.144 176.543 176.300 0.164 0.000 1.089 279 D CA 0.091 54.178 54.000 0.144 0.000 0.910 279 D CB 1.720 42.567 40.800 0.079 0.000 1.199 279 D HN 0.519 nan 8.370 nan 0.000 0.426 280 G N 0.515 109.466 108.800 0.250 0.000 3.105 280 G HA2 0.600 4.561 3.960 0.000 0.000 0.277 280 G HA3 0.600 4.561 3.960 0.000 0.000 0.277 280 G C -2.554 172.437 174.900 0.152 0.000 1.375 280 G CA -0.862 44.397 45.100 0.265 0.000 0.962 280 G HN 0.292 nan 8.290 nan 0.000 0.541 281 P HA 0.131 nan 4.420 nan 0.000 0.270 281 P C 1.347 178.697 177.300 0.083 0.000 1.223 281 P CA -0.455 62.696 63.100 0.084 0.000 0.785 281 P CB 0.905 32.648 31.700 0.073 0.000 0.923 282 L N -0.960 120.298 121.223 0.058 0.000 2.549 282 L HA -0.129 4.211 4.340 0.000 0.000 0.230 282 L C 1.982 178.886 176.870 0.056 0.000 1.162 282 L CA 1.070 55.943 54.840 0.054 0.000 0.834 282 L CB -0.857 41.223 42.059 0.036 0.000 0.947 282 L HN 0.244 nan 8.230 nan 0.000 0.452 283 Q N 0.441 120.273 119.800 0.053 0.000 2.230 283 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 283 Q C 0.223 176.247 176.000 0.039 0.000 0.963 283 Q CA 0.661 56.490 55.803 0.043 0.000 0.866 283 Q CB 0.352 29.113 28.738 0.038 0.000 0.931 283 Q HN 0.531 nan 8.270 nan 0.000 0.452 284 V N 1.070 121.014 119.914 0.050 0.000 2.427 284 V HA 0.324 4.444 4.120 0.000 0.000 0.286 284 V C -0.219 175.885 176.094 0.017 0.000 1.034 284 V CA -0.798 61.508 62.300 0.009 0.000 0.893 284 V CB 1.578 33.399 31.823 -0.003 0.000 0.982 284 V HN 0.096 nan 8.190 nan 0.000 0.452 285 R N 3.435 123.920 120.500 -0.024 0.000 2.265 285 R HA 0.645 4.986 4.340 0.000 0.000 0.314 285 R C -1.261 175.016 176.300 -0.038 0.000 1.053 285 R CA -0.199 55.893 56.100 -0.013 0.000 0.931 285 R CB 1.157 31.391 30.300 -0.110 0.000 1.024 285 R HN 0.586 nan 8.270 nan 0.000 0.457 286 V N 4.659 124.603 119.914 0.051 0.000 2.769 286 V HA 0.264 4.384 4.120 0.000 0.000 0.312 286 V C -0.587 175.610 176.094 0.171 0.000 1.061 286 V CA -1.141 61.215 62.300 0.094 0.000 0.931 286 V CB 1.559 33.459 31.823 0.128 0.000 1.010 286 V HN 0.866 nan 8.190 nan 0.000 0.433 287 W N 4.729 126.058 121.300 0.048 0.000 2.443 287 W HA 0.187 4.847 4.660 0.000 0.000 0.335 287 W C 0.330 176.942 176.519 0.156 0.000 1.382 287 W CA 0.858 58.263 57.345 0.100 0.000 1.305 287 W CB 0.079 29.604 29.460 0.109 0.000 1.283 287 W HN 0.657 nan 8.180 nan 0.000 0.567 288 N N 7.801 126.253 118.700 -0.414 0.000 2.875 288 N HA 0.147 4.887 4.740 0.000 0.000 0.253 288 N C -2.145 173.088 175.510 -0.463 0.000 1.296 288 N CA -1.407 51.418 53.050 -0.374 0.000 0.816 288 N CB 1.525 39.999 38.487 -0.021 0.000 1.504 288 N HN 0.101 nan 8.380 nan 0.000 0.582 289 P HA -0.035 nan 4.420 nan 0.000 0.230 289 P C 0.666 177.822 177.300 -0.240 0.000 1.158 289 P CA 0.711 63.533 63.100 -0.465 0.000 0.769 289 P CB 0.550 31.986 31.700 -0.439 0.000 0.807 290 K N -0.597 119.674 120.400 -0.214 0.000 2.314 290 K HA 0.177 4.497 4.320 0.000 0.000 0.198 290 K C 1.980 178.471 176.600 -0.181 0.000 1.045 290 K CA 0.444 56.641 56.287 -0.151 0.000 0.988 290 K CB -0.310 32.124 32.500 -0.110 0.000 0.783 290 K HN 0.306 nan 8.250 nan 0.000 0.484 291 I N -1.076 119.342 120.570 -0.254 0.000 3.172 291 I HA -0.028 4.142 4.170 0.000 0.000 0.278 291 I C -0.090 175.700 176.117 -0.545 0.000 1.174 291 I CA 0.201 61.240 61.300 -0.436 0.000 1.445 291 I CB 0.367 38.002 38.000 -0.608 0.000 1.175 291 I HN -0.104 nan 8.210 nan 0.000 0.447 292 Y N 0.340 120.551 120.300 -0.149 0.000 2.334 292 Y HA 0.473 5.024 4.550 0.000 0.000 0.336 292 Y C 1.125 176.935 175.900 -0.150 0.000 0.960 292 Y CA -0.694 57.327 58.100 -0.132 0.000 1.164 292 Y CB 1.455 39.835 38.460 -0.133 0.000 1.155 292 Y HN -0.065 nan 8.280 nan 0.000 0.478 293 A N 2.328 125.160 122.820 0.021 0.000 1.948 293 A HA -0.260 4.060 4.320 0.000 0.000 0.220 293 A C 2.099 179.656 177.584 -0.044 0.000 1.177 293 A CA 1.996 54.020 52.037 -0.021 0.000 0.636 293 A CB -0.394 18.600 19.000 -0.010 0.000 0.815 293 A HN 0.926 nan 8.150 nan 0.000 0.449 294 Q N -0.673 119.118 119.800 -0.015 0.000 2.096 294 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 294 Q C 1.232 177.037 176.000 -0.326 0.000 0.982 294 Q CA 1.827 57.585 55.803 -0.075 0.000 0.850 294 Q CB -0.137 28.614 28.738 0.023 0.000 0.901 294 Q HN 0.656 nan 8.270 nan 0.000 0.422 295 D N -0.447 119.777 120.400 -0.293 0.000 2.178 295 D HA -0.122 4.518 4.640 0.000 0.000 0.202 295 D C 1.710 177.836 176.300 -0.291 0.000 0.974 295 D CA 0.793 54.528 54.000 -0.441 0.000 0.841 295 D CB -0.174 40.301 40.800 -0.541 0.000 0.953 295 D HN 0.135 nan 8.370 nan 0.000 0.478 296 R N 0.589 120.968 120.500 -0.202 0.000 2.193 296 R HA -0.079 4.261 4.340 0.000 0.000 0.229 296 R C 2.006 178.284 176.300 -0.035 0.000 1.110 296 R CA 1.236 57.284 56.100 -0.087 0.000 0.988 296 R CB 0.031 30.285 30.300 -0.077 0.000 0.871 296 R HN 0.155 nan 8.270 nan 0.000 0.458 297 S N -0.539 115.093 115.700 -0.114 0.000 2.527 297 S HA -0.017 4.453 4.470 0.000 0.000 0.222 297 S C 0.177 174.785 174.600 0.013 0.000 0.985 297 S CA -0.273 57.888 58.200 -0.065 0.000 0.921 297 S CB -0.077 63.068 63.200 -0.092 0.000 0.772 297 S HN 0.226 nan 8.310 nan 0.000 0.529 298 H N 2.404 121.544 119.070 0.117 0.000 3.046 298 H HA 0.259 4.816 4.556 0.000 0.000 0.303 298 H C 1.195 176.584 175.328 0.102 0.000 1.002 298 H CA 0.151 56.264 56.048 0.109 0.000 1.460 298 H CB 0.416 30.336 29.762 0.263 0.000 1.493 298 H HN 0.414 nan 8.280 nan 0.000 0.559 299 R N 2.284 122.858 120.500 0.123 0.000 2.119 299 R HA 0.130 4.470 4.340 0.000 0.000 0.222 299 R C 0.318 176.643 176.300 0.043 0.000 1.088 299 R CA 0.957 57.092 56.100 0.058 0.000 0.984 299 R CB 0.415 30.683 30.300 -0.053 0.000 0.884 299 R HN 0.461 nan 8.270 nan 0.000 0.447 300 M N 0.624 120.181 119.600 -0.072 0.000 3.093 300 M HA 0.277 4.758 4.480 0.000 0.000 0.336 300 M C -2.621 173.603 176.300 -0.126 0.000 1.637 300 M CA -1.748 53.385 55.300 -0.279 0.000 0.543 300 M CB 2.395 34.480 32.600 -0.859 0.000 1.571 300 M HN -0.296 nan 8.290 nan 0.000 0.431 301 P HA 0.207 nan 4.420 nan 0.000 0.276 301 P C -0.712 176.497 177.300 -0.152 0.000 1.235 301 P CA -0.178 62.871 63.100 -0.085 0.000 0.772 301 P CB 1.002 32.665 31.700 -0.061 0.000 0.871 302 V N 5.442 125.192 119.914 -0.273 0.000 2.409 302 V HA 0.308 4.428 4.120 0.000 0.000 0.290 302 V C -0.123 175.801 176.094 -0.285 0.000 1.017 302 V CA -0.548 61.614 62.300 -0.231 0.000 0.841 302 V CB 1.534 33.234 31.823 -0.204 0.000 1.003 302 V HN 0.372 nan 8.190 nan 0.000 0.426 303 I N 4.003 124.406 120.570 -0.278 0.000 2.336 303 I HA 0.350 4.520 4.170 0.000 0.000 0.292 303 I C 0.964 177.001 176.117 -0.134 0.000 0.991 303 I CA -0.222 60.904 61.300 -0.289 0.000 1.227 303 I CB 1.819 39.603 38.000 -0.359 0.000 1.366 303 I HN 0.725 nan 8.210 nan 0.000 0.466 304 T N 4.558 119.053 114.554 -0.098 0.000 2.930 304 T HA 0.203 4.553 4.350 0.000 0.000 0.306 304 T C -1.515 173.178 174.700 -0.011 0.000 1.045 304 T CA -1.062 61.013 62.100 -0.041 0.000 1.134 304 T CB 0.921 69.770 68.868 -0.030 0.000 0.961 304 T HN 0.475 nan 8.240 nan 0.000 0.545 305 P HA 0.108 nan 4.420 nan 0.000 0.222 305 P C 0.518 177.844 177.300 0.044 0.000 1.153 305 P CA 0.356 63.471 63.100 0.025 0.000 0.798 305 P CB -0.125 31.585 31.700 0.017 0.000 0.796 306 A N 0.391 123.229 122.820 0.030 0.000 2.454 306 A HA 0.105 4.426 4.320 0.000 0.000 0.260 306 A C -0.405 177.224 177.584 0.075 0.000 1.106 306 A CA -0.375 51.689 52.037 0.046 0.000 0.780 306 A CB -0.861 18.143 19.000 0.006 0.000 1.044 306 A HN 0.168 nan 8.150 nan 0.000 0.498 307 Y N 5.459 125.752 120.300 -0.011 0.000 2.620 307 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 307 Y C -2.043 173.846 175.900 -0.018 0.000 1.186 307 Y CA -1.405 56.693 58.100 -0.003 0.000 1.467 307 Y CB 0.537 38.995 38.460 -0.004 0.000 1.262 307 Y HN 0.478 nan 8.280 nan 0.000 0.550 308 P HA 0.157 nan 4.420 nan 0.000 0.292 308 P C -0.881 176.333 177.300 -0.143 0.000 1.287 308 P CA -0.424 62.363 63.100 -0.522 0.000 0.800 308 P CB 1.385 32.726 31.700 -0.598 0.000 0.945 309 S N 2.867 118.563 115.700 -0.007 0.000 2.549 309 S HA 0.329 4.799 4.470 0.000 0.000 0.286 309 S C 0.535 175.184 174.600 0.082 0.000 1.314 309 S CA 0.076 58.307 58.200 0.052 0.000 1.062 309 S CB -0.447 62.819 63.200 0.111 0.000 0.865 309 S HN 0.464 nan 8.310 nan 0.000 0.498 310 M N 1.601 121.227 119.600 0.043 0.000 2.691 310 M HA 0.599 5.079 4.480 0.000 0.000 0.293 310 M C -0.753 175.512 176.300 -0.058 0.000 1.259 310 M CA -0.929 54.418 55.300 0.079 0.000 0.827 310 M CB 0.784 33.430 32.600 0.076 0.000 1.753 310 M HN 0.411 nan 8.290 nan 0.000 0.465 311 C N 1.783 121.037 119.300 -0.076 0.000 2.394 311 C HA 0.781 5.241 4.460 0.000 0.000 0.362 311 C C 1.443 176.297 174.990 -0.226 0.000 1.268 311 C CA 0.261 59.093 59.018 -0.310 0.000 1.828 311 C CB -0.364 27.102 27.740 -0.458 0.000 2.442 311 C HN 0.976 nan 8.230 nan 0.000 0.549 312 A N 3.797 126.481 122.820 -0.226 0.000 2.238 312 A HA 0.153 4.473 4.320 0.000 0.000 0.208 312 A C 1.402 178.857 177.584 -0.215 0.000 1.177 312 A CA 1.100 53.034 52.037 -0.172 0.000 0.804 312 A CB -0.388 18.528 19.000 -0.139 0.000 0.823 312 A HN 1.124 nan 8.150 nan 0.000 0.482 313 T N -4.955 109.430 114.554 -0.281 0.000 3.442 313 T HA 0.200 4.551 4.350 0.000 0.000 0.295 313 T C 0.844 175.367 174.700 -0.295 0.000 1.007 313 T CA 0.203 62.130 62.100 -0.289 0.000 0.962 313 T CB -0.692 67.979 68.868 -0.328 0.000 1.187 313 T HN 0.476 nan 8.240 nan 0.000 0.490 314 H N 2.720 121.538 119.070 -0.421 0.000 2.394 314 H HA -0.082 4.474 4.556 0.001 0.000 0.297 314 H C 1.712 176.940 175.328 -0.166 0.000 1.113 314 H CA 2.380 58.212 56.048 -0.359 0.000 1.277 314 H CB -0.225 29.365 29.762 -0.287 0.000 1.370 314 H HN 0.558 nan 8.280 nan 0.000 0.506 315 N N -0.216 118.404 118.700 -0.135 0.000 2.494 315 N HA 0.024 4.765 4.740 0.000 0.000 0.182 315 N C -0.220 175.161 175.510 -0.215 0.000 1.076 315 N CA -0.013 52.948 53.050 -0.149 0.000 0.908 315 N CB 0.293 38.720 38.487 -0.100 0.000 0.967 315 N HN 0.303 nan 8.380 nan 0.000 0.449 316 I N 1.928 122.347 120.570 -0.252 0.000 2.683 316 I HA -0.070 4.101 4.170 0.000 0.000 0.286 316 I C 1.115 177.083 176.117 -0.248 0.000 1.175 316 I CA 0.228 61.352 61.300 -0.293 0.000 1.429 316 I CB 0.439 38.251 38.000 -0.314 0.000 1.371 316 I HN 0.143 nan 8.210 nan 0.000 0.569 317 T N 1.242 115.636 114.554 -0.267 0.000 2.922 317 T HA 0.216 4.567 4.350 0.000 0.000 0.281 317 T C 0.903 175.491 174.700 -0.187 0.000 1.005 317 T CA -0.694 61.285 62.100 -0.200 0.000 0.982 317 T CB 1.800 70.558 68.868 -0.182 0.000 1.158 317 T HN 0.711 nan 8.240 nan 0.000 0.566 318 E N 0.396 120.517 120.200 -0.132 0.000 2.049 318 E HA -0.179 4.171 4.350 0.000 0.000 0.198 318 E C 2.046 178.570 176.600 -0.126 0.000 1.007 318 E CA 1.786 58.123 56.400 -0.105 0.000 0.809 318 E CB -0.356 29.303 29.700 -0.068 0.000 0.749 318 E HN 0.653 nan 8.360 nan 0.000 0.450 319 S N -0.122 115.494 115.700 -0.140 0.000 2.356 319 S HA -0.162 4.308 4.470 0.000 0.000 0.223 319 S C 2.200 176.670 174.600 -0.218 0.000 1.032 319 S CA 1.804 59.917 58.200 -0.145 0.000 1.005 319 S CB -0.545 62.582 63.200 -0.122 0.000 0.867 319 S HN 0.624 nan 8.310 nan 0.000 0.449 320 T N 0.761 115.111 114.554 -0.340 0.000 2.904 320 T HA -0.020 4.331 4.350 0.000 0.000 0.267 320 T C 1.671 176.155 174.700 -0.359 0.000 1.059 320 T CA 1.320 63.083 62.100 -0.563 0.000 1.137 320 T CB -0.317 67.866 68.868 -1.142 0.000 0.879 320 T HN 0.380 nan 8.240 nan 0.000 0.467 321 K N 1.381 121.602 120.400 -0.299 0.000 2.044 321 K HA -0.181 4.139 4.320 0.000 0.000 0.210 321 K C 2.394 178.889 176.600 -0.174 0.000 1.049 321 K CA 1.470 57.604 56.287 -0.256 0.000 0.927 321 K CB -0.169 32.197 32.500 -0.224 0.000 0.713 321 K HN 0.344 nan 8.250 nan 0.000 0.443 322 K N 0.208 120.536 120.400 -0.121 0.000 2.057 322 K HA -0.114 4.206 4.320 0.000 0.000 0.207 322 K C 2.089 178.661 176.600 -0.047 0.000 1.049 322 K CA 1.536 57.788 56.287 -0.058 0.000 0.931 322 K CB -0.095 32.385 32.500 -0.034 0.000 0.714 322 K HN 0.026 nan 8.250 nan 0.000 0.440 323 V N 1.877 121.750 119.914 -0.069 0.000 2.295 323 V HA -0.248 3.872 4.120 0.000 0.000 0.246 323 V C 2.213 178.310 176.094 0.005 0.000 1.049 323 V CA 1.642 63.927 62.300 -0.025 0.000 1.024 323 V CB -0.411 31.365 31.823 -0.078 0.000 0.648 323 V HN 0.257 nan 8.190 nan 0.000 0.447 324 I N -0.638 119.918 120.570 -0.023 0.000 2.163 324 I HA -0.273 3.897 4.170 0.000 0.000 0.243 324 I C 2.338 178.180 176.117 -0.459 0.000 1.085 324 I CA 1.418 62.599 61.300 -0.199 0.000 1.347 324 I CB -0.416 37.421 38.000 -0.271 0.000 1.044 324 I HN 0.247 nan 8.210 nan 0.000 0.408 325 L N 0.155 121.222 121.223 -0.259 0.000 2.017 325 L HA -0.247 4.093 4.340 0.000 0.000 0.208 325 L C 2.593 179.520 176.870 0.096 0.000 1.073 325 L CA 1.812 56.631 54.840 -0.035 0.000 0.745 325 L CB -0.892 41.216 42.059 0.082 0.000 0.894 325 L HN 0.249 nan 8.230 nan 0.000 0.432 326 Q N -0.817 119.022 119.800 0.065 0.000 2.077 326 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 326 Q C 2.116 178.201 176.000 0.142 0.000 0.989 326 Q CA 1.667 57.529 55.803 0.099 0.000 0.853 326 Q CB -0.145 28.637 28.738 0.073 0.000 0.907 326 Q HN 0.473 nan 8.270 nan 0.000 0.418 327 E N -0.022 120.266 120.200 0.146 0.000 2.107 327 E HA -0.098 4.252 4.350 0.000 0.000 0.191 327 E C 1.836 178.745 176.600 0.516 0.000 0.982 327 E CA 0.786 57.359 56.400 0.288 0.000 0.809 327 E CB -0.211 29.631 29.700 0.236 0.000 0.756 327 E HN 0.444 nan 8.360 nan 0.000 0.459 328 F N 0.682 120.894 119.950 0.436 0.000 2.095 328 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 328 F C 2.516 178.415 175.800 0.164 0.000 1.104 328 F CA 0.462 58.696 58.000 0.389 0.000 1.232 328 F CB -0.268 38.980 39.000 0.414 0.000 0.987 328 F HN -0.117 nan 8.300 nan 0.000 0.475 329 V N 0.448 120.574 119.914 0.353 0.000 2.332 329 V HA -0.337 3.784 4.120 0.000 0.000 0.248 329 V C 2.363 178.516 176.094 0.098 0.000 1.055 329 V CA 2.097 64.518 62.300 0.202 0.000 1.038 329 V CB -0.754 31.172 31.823 0.172 0.000 0.651 329 V HN 0.296 nan 8.190 nan 0.000 0.450 330 R N 0.280 120.831 120.500 0.084 0.000 2.091 330 R HA -0.157 4.183 4.340 0.000 0.000 0.238 330 R C 2.344 178.572 176.300 -0.120 0.000 1.136 330 R CA 1.903 58.014 56.100 0.019 0.000 0.959 330 R CB -0.785 29.556 30.300 0.070 0.000 0.856 330 R HN 0.535 nan 8.270 nan 0.000 0.437 331 G N 0.153 108.742 108.800 -0.352 0.000 2.418 331 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 331 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 331 G C 1.429 176.036 174.900 -0.489 0.000 1.158 331 G CA 0.953 45.370 45.100 -1.138 0.000 0.771 331 G HN 0.234 nan 8.290 nan 0.000 0.545 332 V N 0.622 120.465 119.914 -0.118 0.000 2.287 332 V HA -0.298 3.822 4.120 0.000 0.000 0.248 332 V C 2.903 179.014 176.094 0.029 0.000 1.053 332 V CA 2.435 64.782 62.300 0.078 0.000 1.027 332 V CB -0.790 31.106 31.823 0.121 0.000 0.646 332 V HN 0.432 nan 8.190 nan 0.000 0.447 333 Q N -0.568 119.230 119.800 -0.002 0.000 2.050 333 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 333 Q C 2.243 178.227 176.000 -0.028 0.000 0.980 333 Q CA 1.844 57.645 55.803 -0.003 0.000 0.840 333 Q CB -0.221 28.517 28.738 -0.001 0.000 0.898 333 Q HN 0.596 nan 8.270 nan 0.000 0.424 334 I N 0.550 121.081 120.570 -0.065 0.000 2.233 334 I HA -0.237 3.934 4.170 0.000 0.000 0.243 334 I C 2.601 178.658 176.117 -0.100 0.000 1.093 334 I CA 1.514 62.758 61.300 -0.093 0.000 1.380 334 I CB -0.647 37.286 38.000 -0.112 0.000 1.067 334 I HN 0.366 nan 8.210 nan 0.000 0.413 335 T N -1.577 112.959 114.554 -0.031 0.000 2.746 335 T HA -0.188 4.162 4.350 0.000 0.000 0.267 335 T C 1.538 176.331 174.700 0.154 0.000 1.039 335 T CA 1.862 64.007 62.100 0.075 0.000 1.142 335 T CB -0.989 68.066 68.868 0.311 0.000 0.866 335 T HN 0.387 nan 8.240 nan 0.000 0.444 336 N N 1.437 120.201 118.700 0.108 0.000 2.104 336 N HA -0.137 4.604 4.740 0.000 0.000 0.190 336 N C 1.596 177.139 175.510 0.054 0.000 1.024 336 N CA 1.443 54.551 53.050 0.098 0.000 0.853 336 N CB -0.231 38.286 38.487 0.049 0.000 1.008 336 N HN 0.377 nan 8.380 nan 0.000 0.424 337 D N 0.766 121.155 120.400 -0.018 0.000 2.144 337 D HA -0.069 4.571 4.640 0.000 0.000 0.199 337 D C 1.919 178.135 176.300 -0.141 0.000 0.984 337 D CA 0.660 54.620 54.000 -0.067 0.000 0.834 337 D CB -0.152 40.600 40.800 -0.080 0.000 0.955 337 D HN 0.314 nan 8.370 nan 0.000 0.465 338 I N -0.221 120.201 120.570 -0.248 0.000 2.179 338 I HA -0.253 3.917 4.170 0.000 0.000 0.242 338 I C 1.882 177.734 176.117 -0.442 0.000 1.088 338 I CA 0.873 61.877 61.300 -0.493 0.000 1.357 338 I CB -0.228 37.214 38.000 -0.930 0.000 1.051 338 I HN -0.091 nan 8.210 nan 0.000 0.409 339 F N 0.598 120.422 119.950 -0.211 0.000 2.604 339 F HA -0.121 4.405 4.527 -0.000 0.000 0.298 339 F C 2.418 178.167 175.800 -0.086 0.000 1.131 339 F CA 1.016 58.943 58.000 -0.122 0.000 1.457 339 F CB -0.209 38.747 39.000 -0.074 0.000 1.095 339 F HN 0.105 nan 8.300 nan 0.000 0.574 340 S N -0.935 114.790 115.700 0.042 0.000 2.575 340 S HA 0.137 4.608 4.470 0.000 0.000 0.237 340 S C 0.250 174.827 174.600 -0.038 0.000 0.975 340 S CA -0.135 58.073 58.200 0.013 0.000 0.960 340 S CB -1.074 62.135 63.200 0.015 0.000 0.822 340 S HN 0.515 nan 8.310 nan 0.000 0.472 341 N N 0.904 119.552 118.700 -0.087 0.000 2.741 341 N HA -0.163 4.577 4.740 0.000 0.000 0.250 341 N C 0.590 176.042 175.510 -0.098 0.000 1.115 341 N CA 1.128 54.115 53.050 -0.105 0.000 0.724 341 N CB -1.147 37.302 38.487 -0.065 0.000 1.090 341 N HN 0.497 nan 8.380 nan 0.000 0.558 342 K N -0.214 120.122 120.400 -0.106 0.000 2.335 342 K HA 0.196 4.516 4.320 0.000 0.000 0.195 342 K C 0.394 176.928 176.600 -0.110 0.000 1.058 342 K CA 0.625 56.858 56.287 -0.089 0.000 0.988 342 K CB 0.470 32.929 32.500 -0.067 0.000 0.880 342 K HN 0.188 nan 8.250 nan 0.000 0.513 343 K N 0.431 120.733 120.400 -0.164 0.000 2.409 343 K HA 0.282 4.602 4.320 0.000 0.000 0.252 343 K C -0.653 175.783 176.600 -0.272 0.000 1.036 343 K CA -0.639 55.538 56.287 -0.182 0.000 0.871 343 K CB 2.162 34.558 32.500 -0.173 0.000 1.374 343 K HN -0.045 nan 8.250 nan 0.000 0.459 344 S N -1.384 114.171 115.700 -0.242 0.000 2.704 344 S HA 0.307 4.778 4.470 0.000 0.000 0.305 344 S C 0.471 174.890 174.600 -0.300 0.000 1.107 344 S CA -0.840 57.200 58.200 -0.268 0.000 0.993 344 S CB 0.596 63.739 63.200 -0.095 0.000 1.110 344 S HN 0.798 nan 8.310 nan 0.000 0.534 345 W N 0.563 121.793 121.300 -0.117 0.000 2.342 345 W HA -0.036 4.626 4.660 0.002 0.000 0.297 345 W C 2.762 179.185 176.519 -0.161 0.000 1.213 345 W CA 0.959 58.193 57.345 -0.184 0.000 1.251 345 W CB -0.530 28.908 29.460 -0.038 0.000 1.136 345 W HN 0.914 nan 8.180 nan 0.000 0.526 346 A N 0.927 123.882 122.820 0.226 0.000 1.917 346 A HA -0.313 4.008 4.320 0.000 0.000 0.219 346 A C 1.598 179.246 177.584 0.106 0.000 1.182 346 A CA 2.301 54.464 52.037 0.209 0.000 0.633 346 A CB -1.217 17.872 19.000 0.147 0.000 0.819 346 A HN 0.529 nan 8.150 nan 0.000 0.448 347 N N -0.626 118.079 118.700 0.007 0.000 2.166 347 N HA -0.141 4.600 4.740 0.000 0.000 0.186 347 N C 1.596 177.090 175.510 -0.027 0.000 1.019 347 N CA 1.236 54.274 53.050 -0.020 0.000 0.856 347 N CB -0.247 38.200 38.487 -0.068 0.000 0.993 347 N HN 0.419 nan 8.380 nan 0.000 0.426 348 L N 0.246 121.398 121.223 -0.119 0.000 2.046 348 L HA -0.032 4.309 4.340 0.000 0.000 0.208 348 L C 0.931 177.810 176.870 0.015 0.000 1.077 348 L CA 1.613 56.367 54.840 -0.143 0.000 0.747 348 L CB -0.426 41.434 42.059 -0.330 0.000 0.896 348 L HN 0.159 nan 8.230 nan 0.000 0.432 349 F N -0.280 119.802 119.950 0.220 0.000 2.731 349 F HA 0.151 4.679 4.527 0.001 0.000 0.304 349 F C 0.997 176.849 175.800 0.087 0.000 1.133 349 F CA -0.646 57.454 58.000 0.166 0.000 1.380 349 F CB -0.328 38.750 39.000 0.129 0.000 1.079 349 F HN 0.049 nan 8.300 nan 0.000 0.550 350 E N 2.150 122.471 120.200 0.201 0.000 2.414 350 E HA -0.031 4.319 4.350 0.000 0.000 0.263 350 E C 0.347 177.006 176.600 0.097 0.000 1.000 350 E CA -0.095 56.380 56.400 0.125 0.000 0.914 350 E CB 0.680 30.426 29.700 0.076 0.000 0.948 350 E HN 0.147 nan 8.360 nan 0.000 0.444 351 K N 3.009 123.459 120.400 0.085 0.000 2.436 351 K HA -0.053 4.267 4.320 0.000 0.000 0.275 351 K C 0.088 176.739 176.600 0.086 0.000 0.999 351 K CA -0.144 56.191 56.287 0.080 0.000 0.980 351 K CB 0.322 32.880 32.500 0.096 0.000 0.919 351 K HN 0.505 nan 8.250 nan 0.000 0.484 352 N N 1.471 120.226 118.700 0.091 0.000 2.307 352 N HA -0.133 4.607 4.740 0.000 0.000 0.230 352 N C -0.407 175.214 175.510 0.185 0.000 1.297 352 N CA 0.127 53.251 53.050 0.123 0.000 0.884 352 N CB 0.481 39.060 38.487 0.154 0.000 1.115 352 N HN 0.542 nan 8.380 nan 0.000 0.436 353 D N -0.182 120.328 120.400 0.183 0.000 2.891 353 D HA 0.014 4.654 4.640 0.000 0.000 0.312 353 D C 0.315 176.735 176.300 0.200 0.000 1.354 353 D CA -0.661 53.499 54.000 0.267 0.000 0.838 353 D CB -0.880 40.033 40.800 0.188 0.000 1.117 353 D HN 0.520 nan 8.370 nan 0.000 0.473 354 F N 0.839 120.755 119.950 -0.056 0.000 2.087 354 F HA -0.146 4.381 4.527 0.001 0.000 0.299 354 F C 1.028 176.572 175.800 -0.427 0.000 1.100 354 F CA 1.579 59.384 58.000 -0.325 0.000 1.226 354 F CB -0.179 38.462 39.000 -0.599 0.000 0.983 354 F HN -0.003 nan 8.300 nan 0.000 0.479 355 F N -1.674 118.127 119.950 -0.249 0.000 2.773 355 F HA 0.077 4.604 4.527 0.000 0.000 0.304 355 F C 1.084 176.515 175.800 -0.616 0.000 1.129 355 F CA 0.170 57.763 58.000 -0.678 0.000 1.378 355 F CB -0.425 37.929 39.000 -1.077 0.000 1.095 355 F HN -0.069 nan 8.300 nan 0.000 0.565 356 F N -0.516 119.451 119.950 0.029 0.000 2.727 356 F HA 0.150 4.678 4.527 0.001 0.000 0.302 356 F C 2.188 177.936 175.800 -0.087 0.000 1.107 356 F CA -0.156 57.861 58.000 0.029 0.000 1.277 356 F CB 0.004 39.024 39.000 0.033 0.000 1.079 356 F HN -0.185 nan 8.300 nan 0.000 0.594 357 R N -0.714 119.721 120.500 -0.107 0.000 2.254 357 R HA 0.115 4.456 4.340 0.000 0.000 0.195 357 R C -0.493 175.439 176.300 -0.613 0.000 0.957 357 R CA 0.489 56.364 56.100 -0.376 0.000 1.024 357 R CB -0.393 29.579 30.300 -0.546 0.000 0.952 357 R HN 0.184 nan 8.270 nan 0.000 0.484 358 Y N 0.804 120.953 120.300 -0.252 0.000 2.487 358 Y HA 0.371 4.922 4.550 0.001 0.000 0.337 358 Y C 0.951 176.622 175.900 -0.381 0.000 1.076 358 Y CA -1.202 56.627 58.100 -0.452 0.000 1.115 358 Y CB 2.125 40.025 38.460 -0.933 0.000 1.235 358 Y HN -0.294 nan 8.280 nan 0.000 0.468 359 K N 1.261 121.480 120.400 -0.302 0.000 2.167 359 K HA 0.092 4.412 4.320 0.000 0.000 0.203 359 K C -0.817 175.293 176.600 -0.817 0.000 1.052 359 K CA 1.022 56.925 56.287 -0.640 0.000 0.956 359 K CB 0.219 32.081 32.500 -1.063 0.000 0.735 359 K HN 0.396 nan 8.250 nan 0.000 0.451 360 F N -0.738 119.078 119.950 -0.223 0.000 2.565 360 F HA 0.392 4.919 4.527 0.001 0.000 0.313 360 F C -0.752 174.623 175.800 -0.709 0.000 1.091 360 F CA -1.351 56.435 58.000 -0.356 0.000 0.915 360 F CB 1.467 40.394 39.000 -0.121 0.000 1.208 360 F HN -0.237 nan 8.300 nan 0.000 0.453 361 Y N 2.047 122.171 120.300 -0.293 0.000 2.492 361 Y HA 0.570 5.120 4.550 0.000 0.000 0.346 361 Y C -1.072 174.692 175.900 -0.227 0.000 0.997 361 Y CA -1.087 56.901 58.100 -0.187 0.000 1.025 361 Y CB 2.063 40.512 38.460 -0.018 0.000 1.263 361 Y HN 0.450 nan 8.280 nan 0.000 0.454 362 L N 3.180 124.424 121.223 0.034 0.000 2.264 362 L HA 0.469 4.810 4.340 0.000 0.000 0.289 362 L C -0.356 176.538 176.870 0.039 0.000 1.044 362 L CA -0.276 54.585 54.840 0.035 0.000 0.807 362 L CB 1.041 43.119 42.059 0.032 0.000 1.192 362 L HN 0.694 nan 8.230 nan 0.000 0.425 363 E N 4.741 124.929 120.200 -0.019 0.000 2.156 363 E HA 0.442 4.792 4.350 0.000 0.000 0.279 363 E C -1.343 175.180 176.600 -0.128 0.000 0.965 363 E CA -0.647 55.620 56.400 -0.222 0.000 0.789 363 E CB 1.037 30.625 29.700 -0.188 0.000 1.098 363 E HN 0.594 nan 8.360 nan 0.000 0.397 364 I N 3.610 124.074 120.570 -0.176 0.000 2.382 364 I HA 0.206 4.377 4.170 0.000 0.000 0.285 364 I C -0.486 175.610 176.117 -0.034 0.000 1.007 364 I CA -0.189 61.084 61.300 -0.044 0.000 1.142 364 I CB 2.051 40.017 38.000 -0.057 0.000 1.289 364 I HN 0.318 nan 8.210 nan 0.000 0.453 365 T N 5.454 120.017 114.554 0.014 0.000 2.786 365 T HA 0.704 5.054 4.350 0.000 0.000 0.283 365 T C -0.150 174.467 174.700 -0.138 0.000 0.992 365 T CA -0.616 61.407 62.100 -0.128 0.000 0.954 365 T CB 1.431 70.152 68.868 -0.245 0.000 0.934 365 T HN 0.580 nan 8.240 nan 0.000 0.440 366 A N 3.697 126.437 122.820 -0.133 0.000 2.274 366 A HA 0.724 5.044 4.320 0.000 0.000 0.309 366 A C -1.153 176.557 177.584 0.210 0.000 1.226 366 A CA -0.522 51.522 52.037 0.013 0.000 0.853 366 A CB 0.140 18.933 19.000 -0.345 0.000 1.146 366 A HN 0.814 nan 8.150 nan 0.000 0.518 367 Y N 0.720 121.394 120.300 0.623 0.000 2.409 367 Y HA 0.618 5.168 4.550 0.001 0.000 0.339 367 Y C 0.515 176.881 175.900 0.777 0.000 1.033 367 Y CA -0.327 58.135 58.100 0.605 0.000 1.094 367 Y CB 2.558 41.314 38.460 0.492 0.000 1.210 367 Y HN 0.557 nan 8.280 nan 0.000 0.456 368 T N 3.842 118.853 114.554 0.760 0.000 3.011 368 T HA 0.310 4.661 4.350 0.000 0.000 0.303 368 T C -0.734 173.999 174.700 0.055 0.000 0.997 368 T CA -0.939 61.451 62.100 0.483 0.000 1.007 368 T CB 1.024 70.329 68.868 0.727 0.000 1.017 368 T HN 0.345 nan 8.240 nan 0.000 0.443 369 R N 2.524 122.760 120.500 -0.441 0.000 2.369 369 R HA 0.667 5.007 4.340 0.000 0.000 0.310 369 R C 0.135 176.219 176.300 -0.361 0.000 1.141 369 R CA 0.009 55.721 56.100 -0.647 0.000 1.116 369 R CB 0.387 29.847 30.300 -1.400 0.000 1.135 369 R HN 1.037 nan 8.270 nan 0.000 0.529 370 G N 0.364 109.091 108.800 -0.121 0.000 2.435 370 G HA2 0.010 3.970 3.960 0.000 0.000 0.228 370 G HA3 0.010 3.970 3.960 0.000 0.000 0.228 370 G C -1.074 173.909 174.900 0.139 0.000 1.198 370 G CA -0.217 44.854 45.100 -0.048 0.000 0.948 370 G HN 0.408 nan 8.290 nan 0.000 0.487 371 S N -0.030 115.748 115.700 0.131 0.000 2.632 371 S HA 0.385 4.855 4.470 0.000 0.000 0.267 371 S C 1.262 175.929 174.600 0.112 0.000 1.276 371 S CA 0.851 59.144 58.200 0.156 0.000 0.998 371 S CB 1.576 64.830 63.200 0.090 0.000 0.953 371 S HN 0.866 nan 8.310 nan 0.000 0.547 372 D N 0.492 120.880 120.400 -0.020 0.000 2.144 372 D HA -0.262 4.378 4.640 0.000 0.000 0.199 372 D C 1.478 177.704 176.300 -0.124 0.000 0.984 372 D CA 1.672 55.459 54.000 -0.355 0.000 0.834 372 D CB -0.638 40.020 40.800 -0.237 0.000 0.955 372 D HN 0.852 nan 8.370 nan 0.000 0.465 373 E N 0.636 120.834 120.200 -0.003 0.000 2.077 373 E HA -0.245 4.105 4.350 0.000 0.000 0.193 373 E C 2.305 178.983 176.600 0.130 0.000 0.989 373 E CA 1.082 57.513 56.400 0.052 0.000 0.800 373 E CB -0.082 29.652 29.700 0.057 0.000 0.746 373 E HN 0.339 nan 8.360 nan 0.000 0.452 374 Q N -0.554 119.360 119.800 0.190 0.000 2.096 374 Q HA -0.225 4.116 4.340 0.000 0.000 0.204 374 Q C 2.266 178.556 176.000 0.483 0.000 0.982 374 Q CA 1.624 57.650 55.803 0.373 0.000 0.850 374 Q CB -0.291 28.673 28.738 0.376 0.000 0.901 374 Q HN 0.520 nan 8.270 nan 0.000 0.422 375 H N 0.043 119.247 119.070 0.224 0.000 2.357 375 H HA -0.111 4.446 4.556 0.000 0.000 0.301 375 H C 1.907 177.322 175.328 0.144 0.000 1.082 375 H CA 0.886 57.067 56.048 0.223 0.000 1.342 375 H CB 0.341 30.078 29.762 -0.041 0.000 1.389 375 H HN 0.153 nan 8.280 nan 0.000 0.511 376 L N 1.433 122.666 121.223 0.017 0.000 2.042 376 L HA -0.173 4.167 4.340 0.000 0.000 0.210 376 L C 2.555 179.410 176.870 -0.024 0.000 1.076 376 L CA 1.586 56.401 54.840 -0.042 0.000 0.749 376 L CB -0.889 41.172 42.059 0.003 0.000 0.893 376 L HN 0.136 nan 8.230 nan 0.000 0.432 377 K N -1.466 118.987 120.400 0.090 0.000 1.985 377 K HA -0.233 4.088 4.320 0.000 0.000 0.210 377 K C 2.047 178.688 176.600 0.068 0.000 1.047 377 K CA 1.803 58.175 56.287 0.142 0.000 0.932 377 K CB -0.594 32.076 32.500 0.283 0.000 0.716 377 K HN 0.413 nan 8.250 nan 0.000 0.439 378 W N 1.254 122.456 121.300 -0.164 0.000 2.354 378 W HA -0.269 4.392 4.660 0.001 0.000 0.315 378 W C 2.096 178.378 176.519 -0.396 0.000 1.206 378 W CA 1.889 58.911 57.345 -0.538 0.000 1.290 378 W CB -0.348 28.947 29.460 -0.276 0.000 1.152 378 W HN 0.249 nan 8.180 nan 0.000 0.489 379 S N 0.442 115.853 115.700 -0.481 0.000 2.382 379 S HA -0.116 4.355 4.470 0.000 0.000 0.228 379 S C 2.000 176.366 174.600 -0.390 0.000 1.027 379 S CA 1.493 59.346 58.200 -0.578 0.000 0.991 379 S CB -1.379 61.415 63.200 -0.677 0.000 0.823 379 S HN 0.313 nan 8.310 nan 0.000 0.469 380 G N 1.953 110.582 108.800 -0.285 0.000 2.418 380 G HA2 -0.094 3.866 3.960 0.000 0.000 0.217 380 G HA3 -0.094 3.866 3.960 0.000 0.000 0.217 380 G C 1.390 176.141 174.900 -0.249 0.000 1.158 380 G CA 0.820 45.797 45.100 -0.204 0.000 0.771 380 G HN 0.497 nan 8.290 nan 0.000 0.545 381 L N 0.497 121.525 121.223 -0.324 0.000 1.994 381 L HA -0.098 4.242 4.340 0.000 0.000 0.208 381 L C 2.909 179.523 176.870 -0.427 0.000 1.071 381 L CA 1.344 55.954 54.840 -0.383 0.000 0.745 381 L CB -0.323 41.471 42.059 -0.442 0.000 0.892 381 L HN 0.132 nan 8.230 nan 0.000 0.431 382 V N 0.240 119.808 119.914 -0.577 0.000 2.295 382 V HA -0.323 3.797 4.120 0.000 0.000 0.246 382 V C 2.511 178.535 176.094 -0.117 0.000 1.049 382 V CA 2.210 64.236 62.300 -0.456 0.000 1.024 382 V CB -0.703 30.730 31.823 -0.651 0.000 0.648 382 V HN 0.576 nan 8.190 nan 0.000 0.447 383 E N 0.760 120.886 120.200 -0.123 0.000 2.097 383 E HA -0.278 4.072 4.350 0.000 0.000 0.196 383 E C 2.288 178.874 176.600 -0.024 0.000 1.000 383 E CA 1.833 58.252 56.400 0.032 0.000 0.804 383 E CB -0.183 29.498 29.700 -0.033 0.000 0.740 383 E HN 0.736 nan 8.360 nan 0.000 0.454 384 S N -0.288 115.331 115.700 -0.134 0.000 2.474 384 S HA -0.059 4.411 4.470 0.000 0.000 0.235 384 S C 1.509 176.068 174.600 -0.067 0.000 0.997 384 S CA 0.640 58.750 58.200 -0.150 0.000 0.949 384 S CB 0.051 63.141 63.200 -0.185 0.000 0.766 384 S HN 0.108 nan 8.310 nan 0.000 0.517 385 K N 0.815 121.223 120.400 0.014 0.000 2.353 385 K HA 0.346 4.666 4.320 0.000 0.000 0.195 385 K C 1.790 178.601 176.600 0.352 0.000 1.031 385 K CA 0.271 56.648 56.287 0.149 0.000 1.079 385 K CB -0.352 32.196 32.500 0.081 0.000 0.857 385 K HN 0.325 nan 8.250 nan 0.000 0.535 386 V N 2.793 122.878 119.914 0.286 0.000 2.332 386 V HA -0.299 3.821 4.120 0.000 0.000 0.248 386 V C 2.580 178.717 176.094 0.072 0.000 1.055 386 V CA 2.227 64.608 62.300 0.135 0.000 1.038 386 V CB -0.607 31.351 31.823 0.225 0.000 0.651 386 V HN 0.416 nan 8.190 nan 0.000 0.450 387 R N 0.684 121.257 120.500 0.123 0.000 2.120 387 R HA -0.131 4.209 4.340 0.000 0.000 0.234 387 R C 2.136 178.450 176.300 0.023 0.000 1.123 387 R CA 1.732 57.863 56.100 0.051 0.000 0.975 387 R CB -0.755 29.560 30.300 0.025 0.000 0.866 387 R HN 0.429 nan 8.270 nan 0.000 0.446 388 L N 0.703 121.968 121.223 0.071 0.000 2.083 388 L HA -0.141 4.199 4.340 0.000 0.000 0.209 388 L C 2.531 179.445 176.870 0.074 0.000 1.083 388 L CA 0.639 55.531 54.840 0.086 0.000 0.752 388 L CB -0.583 41.564 42.059 0.146 0.000 0.899 388 L HN 0.194 nan 8.230 nan 0.000 0.433 389 L N -0.322 120.925 121.223 0.041 0.000 2.056 389 L HA -0.105 4.235 4.340 0.000 0.000 0.207 389 L C 2.411 179.233 176.870 -0.081 0.000 1.078 389 L CA 1.530 56.324 54.840 -0.077 0.000 0.749 389 L CB -0.464 41.326 42.059 -0.449 0.000 0.901 389 L HN -0.103 nan 8.230 nan 0.000 0.433 390 V N -0.107 119.758 119.914 -0.080 0.000 2.324 390 V HA -0.378 3.742 4.120 0.000 0.000 0.250 390 V C 2.635 178.692 176.094 -0.062 0.000 1.060 390 V CA 2.458 64.715 62.300 -0.071 0.000 1.042 390 V CB -0.575 31.211 31.823 -0.061 0.000 0.650 390 V HN 0.476 nan 8.190 nan 0.000 0.450 391 M N -1.080 118.492 119.600 -0.046 0.000 2.175 391 M HA -0.164 4.316 4.480 0.000 0.000 0.264 391 M C 2.251 178.535 176.300 -0.027 0.000 1.063 391 M CA 1.691 56.966 55.300 -0.042 0.000 1.119 391 M CB -0.412 32.166 32.600 -0.035 0.000 1.377 391 M HN 0.245 nan 8.290 nan 0.000 0.415 392 K N 0.530 120.923 120.400 -0.012 0.000 2.057 392 K HA -0.041 4.279 4.320 0.000 0.000 0.206 392 K C 1.871 178.463 176.600 -0.015 0.000 1.050 392 K CA 1.043 57.328 56.287 -0.003 0.000 0.935 392 K CB -0.135 32.377 32.500 0.019 0.000 0.715 392 K HN 0.267 nan 8.250 nan 0.000 0.439 393 L N 1.359 122.565 121.223 -0.028 0.000 2.027 393 L HA -0.196 4.144 4.340 0.000 0.000 0.206 393 L C 2.553 179.397 176.870 -0.042 0.000 1.074 393 L CA 1.435 56.255 54.840 -0.034 0.000 0.745 393 L CB -0.532 41.494 42.059 -0.055 0.000 0.898 393 L HN 0.319 nan 8.230 nan 0.000 0.433 394 E N 0.649 120.816 120.200 -0.054 0.000 2.338 394 E HA -0.149 4.201 4.350 0.000 0.000 0.197 394 E C 1.727 178.305 176.600 -0.036 0.000 1.007 394 E CA 1.425 57.789 56.400 -0.058 0.000 0.849 394 E CB -0.153 29.506 29.700 -0.069 0.000 0.774 394 E HN 0.485 nan 8.360 nan 0.000 0.506 395 V N -0.758 119.141 119.914 -0.024 0.000 3.608 395 V HA 0.220 4.340 4.120 0.000 0.000 0.269 395 V C 1.000 177.093 176.094 -0.002 0.000 1.245 395 V CA -0.208 62.085 62.300 -0.012 0.000 1.138 395 V CB -0.610 31.207 31.823 -0.010 0.000 0.841 395 V HN 0.088 nan 8.190 nan 0.000 0.451 396 L N 1.307 122.531 121.223 0.002 0.000 2.410 396 L HA 0.383 4.723 4.340 0.000 0.000 0.273 396 L C 2.038 178.925 176.870 0.029 0.000 1.152 396 L CA 0.296 55.147 54.840 0.018 0.000 0.855 396 L CB 0.950 43.028 42.059 0.032 0.000 1.129 396 L HN 0.290 nan 8.230 nan 0.000 0.463 397 A N 3.618 126.458 122.820 0.033 0.000 1.917 397 A HA -0.173 4.147 4.320 0.000 0.000 0.219 397 A C 1.999 179.617 177.584 0.057 0.000 1.182 397 A CA 2.041 54.100 52.037 0.037 0.000 0.633 397 A CB -0.885 18.135 19.000 0.032 0.000 0.819 397 A HN 0.967 nan 8.150 nan 0.000 0.448 398 G N -1.515 107.335 108.800 0.083 0.000 2.848 398 G HA2 0.273 4.234 3.960 0.000 0.000 0.208 398 G HA3 0.273 4.234 3.960 0.000 0.000 0.208 398 G C 0.476 175.498 174.900 0.203 0.000 1.152 398 G CA 0.015 45.200 45.100 0.141 0.000 0.789 398 G HN 0.367 nan 8.290 nan 0.000 0.531 399 I N 0.776 121.405 120.570 0.098 0.000 2.321 399 I HA 0.229 4.399 4.170 0.000 0.000 0.291 399 I C 0.928 177.020 176.117 -0.041 0.000 0.998 399 I CA -0.270 61.017 61.300 -0.022 0.000 1.227 399 I CB 1.702 39.654 38.000 -0.080 0.000 1.368 399 I HN 0.048 nan 8.210 nan 0.000 0.466 400 K N 5.917 126.276 120.400 -0.068 0.000 2.098 400 K HA 0.232 4.552 4.320 0.000 0.000 0.203 400 K C 0.349 176.911 176.600 -0.064 0.000 1.051 400 K CA 0.908 57.175 56.287 -0.033 0.000 0.957 400 K CB 0.783 33.287 32.500 0.007 0.000 0.738 400 K HN 0.581 nan 8.250 nan 0.000 0.447 401 I N -0.406 120.081 120.570 -0.139 0.000 2.841 401 I HA 0.307 4.477 4.170 0.000 0.000 0.298 401 I C -2.060 173.913 176.117 -0.241 0.000 1.304 401 I CA -0.898 60.317 61.300 -0.142 0.000 1.019 401 I CB 2.326 40.286 38.000 -0.066 0.000 1.282 401 I HN 0.005 nan 8.210 nan 0.000 0.432 402 A N 5.420 128.138 122.820 -0.171 0.000 2.360 402 A HA 0.411 4.732 4.320 0.000 0.000 0.309 402 A C -1.334 176.224 177.584 -0.044 0.000 1.311 402 A CA -0.274 51.663 52.037 -0.168 0.000 0.805 402 A CB 0.097 19.015 19.000 -0.135 0.000 1.144 402 A HN 0.833 nan 8.150 nan 0.000 0.486 403 H N 5.010 123.990 119.070 -0.150 0.000 2.623 403 H HA 0.429 4.985 4.556 0.000 0.000 0.299 403 H C -2.606 172.862 175.328 0.234 0.000 1.052 403 H CA -2.317 53.778 56.048 0.078 0.000 1.231 403 H CB 1.341 31.191 29.762 0.145 0.000 1.389 403 H HN 0.419 nan 8.280 nan 0.000 0.469 404 P HA 0.007 nan 4.420 nan 0.000 0.280 404 P C -0.523 176.846 177.300 0.114 0.000 1.244 404 P CA -0.206 63.011 63.100 0.194 0.000 0.784 404 P CB 0.969 32.725 31.700 0.094 0.000 0.913 405 F N 3.010 122.637 119.950 -0.539 0.000 2.440 405 F HA 0.163 4.690 4.527 0.000 0.000 0.323 405 F C 1.616 177.091 175.800 -0.542 0.000 1.192 405 F CA 0.350 57.811 58.000 -0.898 0.000 1.252 405 F CB 0.686 39.016 39.000 -1.116 0.000 1.214 405 F HN 0.337 nan 8.300 nan 0.000 0.578 406 T N -0.688 113.197 114.554 -1.115 0.000 3.069 406 T HA 0.314 4.664 4.350 0.000 0.000 0.252 406 T C -0.047 174.490 174.700 -0.273 0.000 1.053 406 T CA -0.133 61.668 62.100 -0.498 0.000 0.964 406 T CB -0.396 68.208 68.868 -0.440 0.000 1.005 406 T HN 0.426 nan 8.240 nan 0.000 0.532 407 K N 2.075 122.184 120.400 -0.486 0.000 2.468 407 K HA 0.498 4.818 4.320 0.000 0.000 0.252 407 K C -3.170 173.411 176.600 -0.032 0.000 0.932 407 K CA -2.320 53.870 56.287 -0.162 0.000 0.794 407 K CB 2.459 34.778 32.500 -0.301 0.000 1.241 407 K HN -0.040 nan 8.250 nan 0.000 0.428 408 P HA 0.203 nan 4.420 nan 0.000 0.276 408 P C -0.987 176.302 177.300 -0.019 0.000 1.244 408 P CA -0.295 62.882 63.100 0.128 0.000 0.801 408 P CB 0.442 32.237 31.700 0.159 0.000 1.006 409 F N 0.678 120.736 119.950 0.180 0.000 2.411 409 F HA 0.262 4.790 4.527 0.000 0.000 0.352 409 F C 1.066 176.941 175.800 0.126 0.000 1.123 409 F CA -0.326 57.767 58.000 0.154 0.000 1.044 409 F CB 1.114 40.224 39.000 0.183 0.000 1.135 409 F HN 0.088 nan 8.300 nan 0.000 0.461 410 E N 2.272 122.601 120.200 0.215 0.000 2.191 410 E HA 0.538 4.888 4.350 0.000 0.000 0.278 410 E C -0.709 175.970 176.600 0.133 0.000 0.972 410 E CA -0.451 56.049 56.400 0.167 0.000 0.804 410 E CB 1.893 31.670 29.700 0.129 0.000 1.110 410 E HN 0.566 nan 8.360 nan 0.000 0.394 411 S N 0.389 116.140 115.700 0.085 0.000 2.579 411 S HA 0.757 5.228 4.470 0.000 0.000 0.272 411 S C -0.597 173.977 174.600 -0.043 0.000 1.141 411 S CA -0.873 57.325 58.200 -0.004 0.000 0.843 411 S CB 1.653 64.838 63.200 -0.025 0.000 1.122 411 S HN 0.449 nan 8.310 nan 0.000 0.468 412 S N 0.373 115.968 115.700 -0.176 0.000 2.569 412 S HA 0.822 5.293 4.470 0.000 0.000 0.280 412 S C -1.866 172.508 174.600 -0.376 0.000 1.111 412 S CA -0.744 57.328 58.200 -0.214 0.000 0.887 412 S CB 0.826 63.876 63.200 -0.250 0.000 1.095 412 S HN 0.754 nan 8.310 nan 0.000 0.476 413 Y N -0.509 119.686 120.300 -0.175 0.000 2.477 413 Y HA 0.482 5.033 4.550 0.000 0.000 0.347 413 Y C 0.128 175.948 175.900 -0.134 0.000 0.981 413 Y CA -1.054 56.987 58.100 -0.099 0.000 1.033 413 Y CB 1.507 39.947 38.460 -0.034 0.000 1.245 413 Y HN 0.896 nan 8.280 nan 0.000 0.455 414 C N 1.702 121.038 119.300 0.061 0.000 2.648 414 C HA 0.211 4.671 4.460 0.000 0.000 0.415 414 C C 0.658 175.669 174.990 0.035 0.000 1.366 414 C CA -0.400 58.626 59.018 0.013 0.000 1.756 414 C CB -1.091 26.656 27.740 0.012 0.000 2.549 414 C HN 0.884 nan 8.230 nan 0.000 0.597 415 C N 7.357 126.649 119.300 -0.013 0.000 3.517 415 C HA 0.316 4.777 4.460 0.000 0.000 0.202 415 C C -1.192 173.780 174.990 -0.031 0.000 1.370 415 C CA -1.011 58.000 59.018 -0.012 0.000 1.308 415 C CB -0.849 26.873 27.740 -0.030 0.000 1.840 415 C HN 0.801 nan 8.230 nan 0.000 0.525 416 P HA -0.048 nan 4.420 nan 0.000 0.216 416 P C 0.691 177.979 177.300 -0.020 0.000 1.150 416 P CA 1.696 64.784 63.100 -0.020 0.000 0.837 416 P CB 0.114 31.809 31.700 -0.009 0.000 0.786 417 T N -5.138 109.412 114.554 -0.007 0.000 2.916 417 T HA 0.333 4.683 4.350 0.000 0.000 0.292 417 T C 0.925 175.635 174.700 0.017 0.000 1.064 417 T CA -0.851 61.248 62.100 -0.002 0.000 1.011 417 T CB 1.860 70.729 68.868 0.003 0.000 1.152 417 T HN -0.103 nan 8.240 nan 0.000 0.510 418 E N 0.341 120.551 120.200 0.017 0.000 2.085 418 E HA -0.190 4.161 4.350 0.000 0.000 0.194 418 E C 1.257 177.892 176.600 0.059 0.000 0.994 418 E CA 1.602 58.029 56.400 0.046 0.000 0.801 418 E CB -0.091 29.620 29.700 0.018 0.000 0.743 418 E HN 0.629 nan 8.360 nan 0.000 0.453 419 D N 0.802 121.219 120.400 0.028 0.000 2.117 419 D HA -0.147 4.493 4.640 0.000 0.000 0.197 419 D C 1.547 177.855 176.300 0.015 0.000 0.987 419 D CA 0.910 54.918 54.000 0.014 0.000 0.829 419 D CB -0.348 40.455 40.800 0.006 0.000 0.961 419 D HN 0.108 nan 8.370 nan 0.000 0.460 420 D N -0.430 119.987 120.400 0.028 0.000 2.123 420 D HA -0.189 4.451 4.640 0.000 0.000 0.196 420 D C 1.928 178.264 176.300 0.061 0.000 0.992 420 D CA 0.709 54.727 54.000 0.030 0.000 0.833 420 D CB -0.328 40.490 40.800 0.031 0.000 0.954 420 D HN 0.241 nan 8.370 nan 0.000 0.455 421 Y N 2.143 122.401 120.300 -0.070 0.000 2.181 421 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 421 Y C 2.082 177.915 175.900 -0.111 0.000 1.146 421 Y CA 1.190 59.238 58.100 -0.088 0.000 1.164 421 Y CB -0.108 38.305 38.460 -0.079 0.000 0.982 421 Y HN -0.114 nan 8.280 nan 0.000 0.515 422 E N -0.398 119.719 120.200 -0.140 0.000 2.110 422 E HA -0.227 4.123 4.350 0.000 0.000 0.193 422 E C 2.342 178.837 176.600 -0.174 0.000 0.988 422 E CA 1.265 57.534 56.400 -0.219 0.000 0.804 422 E CB -0.487 29.147 29.700 -0.111 0.000 0.745 422 E HN 0.482 nan 8.360 nan 0.000 0.458 423 M N 0.786 120.326 119.600 -0.101 0.000 2.117 423 M HA -0.136 4.344 4.480 0.000 0.000 0.262 423 M C 2.119 178.354 176.300 -0.108 0.000 1.065 423 M CA 1.302 56.553 55.300 -0.080 0.000 1.114 423 M CB -0.482 32.091 32.600 -0.045 0.000 1.361 423 M HN 0.020 nan 8.290 nan 0.000 0.408 424 I N 0.645 121.130 120.570 -0.141 0.000 2.226 424 I HA -0.347 3.823 4.170 0.000 0.000 0.245 424 I C 2.370 178.407 176.117 -0.132 0.000 1.100 424 I CA 1.404 62.590 61.300 -0.190 0.000 1.374 424 I CB -0.416 37.461 38.000 -0.206 0.000 1.057 424 I HN 0.420 nan 8.210 nan 0.000 0.413 425 Q N -0.060 119.549 119.800 -0.317 0.000 2.291 425 Q HA -0.243 4.098 4.340 0.000 0.000 0.205 425 Q C 1.623 177.538 176.000 -0.141 0.000 0.970 425 Q CA 1.542 57.063 55.803 -0.470 0.000 0.876 425 Q CB -0.128 28.176 28.738 -0.724 0.000 0.935 425 Q HN 0.492 nan 8.270 nan 0.000 0.455 426 D N 0.650 120.994 120.400 -0.093 0.000 2.110 426 D HA -0.115 4.525 4.640 0.000 0.000 0.202 426 D C 1.532 177.853 176.300 0.035 0.000 0.975 426 D CA 1.088 55.074 54.000 -0.025 0.000 0.839 426 D CB 0.263 41.041 40.800 -0.037 0.000 0.996 426 D HN -0.114 nan 8.370 nan 0.000 0.464 427 K N -0.683 119.741 120.400 0.039 0.000 2.361 427 K HA -0.034 4.286 4.320 0.000 0.000 0.196 427 K C 0.229 176.898 176.600 0.115 0.000 1.039 427 K CA -0.148 56.174 56.287 0.059 0.000 1.001 427 K CB -0.256 32.264 32.500 0.033 0.000 0.795 427 K HN 0.314 nan 8.250 nan 0.000 0.495 428 Y N 0.774 121.113 120.300 0.064 0.000 2.346 428 Y HA 0.318 4.868 4.550 0.001 0.000 0.330 428 Y C 1.196 177.173 175.900 0.128 0.000 1.178 428 Y CA 1.070 59.242 58.100 0.120 0.000 1.331 428 Y CB 0.931 39.500 38.460 0.181 0.000 1.253 428 Y HN 0.398 nan 8.280 nan 0.000 0.529 429 G N 2.579 110.835 108.800 -0.906 0.000 2.184 429 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 429 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 429 G C -0.217 174.516 174.900 -0.278 0.000 0.995 429 G CA 0.034 44.701 45.100 -0.722 0.000 0.651 429 G HN 0.977 nan 8.290 nan 0.000 0.511 430 S N -1.017 114.581 115.700 -0.168 0.000 2.557 430 S HA 0.554 5.024 4.470 0.000 0.000 0.291 430 S C 0.805 175.411 174.600 0.011 0.000 1.116 430 S CA 0.332 58.509 58.200 -0.039 0.000 0.992 430 S CB 1.358 64.560 63.200 0.004 0.000 1.028 430 S HN 0.557 nan 8.310 nan 0.000 0.484 431 H N 4.437 123.479 119.070 -0.046 0.000 2.457 431 H HA 0.063 4.619 4.556 0.001 0.000 0.297 431 H C 1.513 176.847 175.328 0.009 0.000 1.092 431 H CA 2.179 58.217 56.048 -0.016 0.000 1.309 431 H CB 0.229 29.991 29.762 0.000 0.000 1.382 431 H HN 0.649 nan 8.280 nan 0.000 0.535 432 K N -1.102 119.277 120.400 -0.034 0.000 2.057 432 K HA -0.093 4.228 4.320 0.000 0.000 0.207 432 K C 1.825 178.380 176.600 -0.074 0.000 1.049 432 K CA 1.861 58.107 56.287 -0.067 0.000 0.931 432 K CB 0.093 32.601 32.500 0.012 0.000 0.714 432 K HN 0.508 nan 8.250 nan 0.000 0.440 433 T N -1.892 112.639 114.554 -0.037 0.000 3.001 433 T HA 0.043 4.393 4.350 0.000 0.000 0.251 433 T C 1.543 176.245 174.700 0.004 0.000 1.040 433 T CA -0.012 62.080 62.100 -0.013 0.000 0.985 433 T CB 0.155 69.029 68.868 0.009 0.000 1.011 433 T HN 0.344 nan 8.240 nan 0.000 0.509 434 E N 2.336 122.536 120.200 0.001 0.000 2.204 434 E HA -0.168 4.182 4.350 0.000 0.000 0.194 434 E C 1.996 178.646 176.600 0.084 0.000 0.989 434 E CA 1.590 58.029 56.400 0.065 0.000 0.824 434 E CB -0.933 28.812 29.700 0.076 0.000 0.756 434 E HN 0.636 nan 8.360 nan 0.000 0.477 435 T N -1.204 113.363 114.554 0.023 0.000 2.915 435 T HA 0.072 4.422 4.350 0.000 0.000 0.269 435 T C 2.055 176.783 174.700 0.048 0.000 1.071 435 T CA 0.809 62.927 62.100 0.030 0.000 1.132 435 T CB -0.119 68.737 68.868 -0.019 0.000 0.878 435 T HN 0.290 nan 8.240 nan 0.000 0.479 436 A N 1.105 123.949 122.820 0.040 0.000 2.066 436 A HA 0.310 4.630 4.320 0.000 0.000 0.218 436 A C 2.262 179.886 177.584 0.068 0.000 1.157 436 A CA 0.605 52.667 52.037 0.042 0.000 0.670 436 A CB -0.762 18.252 19.000 0.023 0.000 0.804 436 A HN 0.529 nan 8.150 nan 0.000 0.453 437 L N -0.263 121.026 121.223 0.110 0.000 2.141 437 L HA -0.088 4.252 4.340 0.000 0.000 0.209 437 L C 0.297 177.312 176.870 0.243 0.000 1.094 437 L CA 0.320 55.261 54.840 0.169 0.000 0.763 437 L CB -0.480 41.750 42.059 0.284 0.000 0.908 437 L HN 0.305 nan 8.230 nan 0.000 0.437 438 N N 0.021 118.835 118.700 0.189 0.000 2.513 438 N HA 0.306 5.047 4.740 0.000 0.000 0.274 438 N C 0.040 175.605 175.510 0.092 0.000 1.189 438 N CA 0.121 53.254 53.050 0.139 0.000 0.975 438 N CB 0.840 39.387 38.487 0.099 0.000 1.157 438 N HN 0.005 nan 8.380 nan 0.000 0.465 439 A N 1.646 124.510 122.820 0.073 0.000 3.215 439 A HA 0.282 4.602 4.320 0.000 0.000 0.269 439 A C 0.316 177.949 177.584 0.082 0.000 1.517 439 A CA -0.217 51.861 52.037 0.069 0.000 1.221 439 A CB -0.810 18.215 19.000 0.041 0.000 1.160 439 A HN 0.582 nan 8.150 nan 0.000 0.620 440 L N -0.276 121.034 121.223 0.145 0.000 2.556 440 L HA 0.193 4.533 4.340 0.000 0.000 0.226 440 L C 1.127 178.095 176.870 0.163 0.000 1.089 440 L CA 0.536 55.486 54.840 0.182 0.000 0.864 440 L CB -0.148 42.064 42.059 0.256 0.000 1.067 440 L HN 0.441 nan 8.230 nan 0.000 0.477 441 K N 1.580 122.029 120.400 0.083 0.000 2.401 441 K HA 0.135 4.455 4.320 0.000 0.000 0.278 441 K C -0.538 175.954 176.600 -0.180 0.000 1.018 441 K CA 0.367 56.502 56.287 -0.254 0.000 0.981 441 K CB 0.211 32.599 32.500 -0.186 0.000 0.933 441 K HN -0.009 nan 8.250 nan 0.000 0.477 442 L N 5.798 126.871 121.223 -0.251 0.000 2.290 442 L HA 0.339 4.679 4.340 0.000 0.000 0.284 442 L C -0.014 176.792 176.870 -0.107 0.000 1.078 442 L CA -0.970 53.787 54.840 -0.139 0.000 0.815 442 L CB 0.790 42.771 42.059 -0.130 0.000 1.162 442 L HN 0.592 nan 8.230 nan 0.000 0.435 443 V N -0.496 119.383 119.914 -0.059 0.000 2.960 443 V HA 0.437 4.557 4.120 0.000 0.000 0.315 443 V C 1.018 177.101 176.094 -0.019 0.000 1.087 443 V CA -0.452 61.827 62.300 -0.035 0.000 0.982 443 V CB 1.341 33.151 31.823 -0.022 0.000 1.039 443 V HN 0.815 nan 8.190 nan 0.000 0.437 444 T N -2.292 112.257 114.554 -0.009 0.000 2.977 444 T HA -0.171 4.179 4.350 0.000 0.000 0.271 444 T C 1.211 175.908 174.700 -0.004 0.000 1.105 444 T CA 1.695 63.792 62.100 -0.004 0.000 1.116 444 T CB -0.498 68.371 68.868 0.001 0.000 0.878 444 T HN 0.951 nan 8.240 nan 0.000 0.509 445 D N 2.265 122.663 120.400 -0.004 0.000 2.103 445 D HA -0.163 4.477 4.640 0.000 0.000 0.199 445 D C 2.019 178.316 176.300 -0.004 0.000 0.978 445 D CA 1.304 55.303 54.000 -0.003 0.000 0.829 445 D CB -0.136 40.664 40.800 -0.000 0.000 0.981 445 D HN 0.542 nan 8.370 nan 0.000 0.464 446 E N 0.388 120.584 120.200 -0.008 0.000 2.583 446 E HA -0.008 4.343 4.350 0.000 0.000 0.213 446 E C -0.213 176.380 176.600 -0.012 0.000 0.989 446 E CA -0.443 55.952 56.400 -0.008 0.000 0.991 446 E CB -0.721 28.975 29.700 -0.007 0.000 1.040 446 E HN 0.355 nan 8.360 nan 0.000 0.481 450 E N 1.686 121.883 120.200 -0.005 0.000 2.265 450 E HA 0.146 4.496 4.350 0.000 0.000 0.272 450 E C 0.324 176.920 176.600 -0.006 0.000 1.067 450 E CA -0.274 56.123 56.400 -0.005 0.000 0.900 450 E CB 1.077 30.774 29.700 -0.005 0.000 1.017 450 E HN 0.386 nan 8.360 nan 0.000 0.431 451 E N 1.597 121.794 120.200 -0.005 0.000 2.058 451 E HA -0.209 4.141 4.350 0.000 0.000 0.194 451 E C 2.068 178.665 176.600 -0.006 0.000 0.997 451 E CA 1.682 58.079 56.400 -0.005 0.000 0.801 451 E CB -0.302 29.395 29.700 -0.004 0.000 0.746 451 E HN 0.540 nan 8.360 nan 0.000 0.450 452 S N 0.877 116.574 115.700 -0.005 0.000 2.382 452 S HA -0.125 4.346 4.470 0.000 0.000 0.228 452 S C 2.049 176.644 174.600 -0.009 0.000 1.027 452 S CA 0.951 59.148 58.200 -0.006 0.000 0.991 452 S CB -0.257 62.940 63.200 -0.003 0.000 0.823 452 S HN 0.080 nan 8.310 nan 0.000 0.469 453 I N 3.665 124.229 120.570 -0.010 0.000 2.233 453 I HA -0.117 4.053 4.170 0.000 0.000 0.243 453 I C 2.608 178.715 176.117 -0.018 0.000 1.093 453 I CA 1.637 62.928 61.300 -0.015 0.000 1.380 453 I CB -1.309 36.681 38.000 -0.016 0.000 1.067 453 I HN 0.550 nan 8.210 nan 0.000 0.413 454 K N 0.622 121.016 120.400 -0.011 0.000 2.097 454 K HA -0.162 4.158 4.320 0.000 0.000 0.206 454 K C 1.346 177.943 176.600 -0.007 0.000 1.049 454 K CA 1.622 57.905 56.287 -0.007 0.000 0.933 454 K CB -0.301 32.197 32.500 -0.003 0.000 0.717 454 K HN 0.175 nan 8.250 nan 0.000 0.442 455 D N 1.353 121.748 120.400 -0.008 0.000 2.277 455 D HA 0.075 4.715 4.640 0.000 0.000 0.208 455 D C 0.473 176.765 176.300 -0.014 0.000 0.962 455 D CA 0.632 54.627 54.000 -0.008 0.000 0.865 455 D CB -0.023 40.773 40.800 -0.008 0.000 0.939 455 D HN 0.382 nan 8.370 nan 0.000 0.510 456 A N 1.885 124.693 122.820 -0.020 0.000 2.483 456 A HA 0.306 4.626 4.320 0.000 0.000 0.238 456 A C -2.191 175.367 177.584 -0.043 0.000 1.070 456 A CA -0.845 51.175 52.037 -0.028 0.000 0.770 456 A CB -0.139 18.844 19.000 -0.028 0.000 1.008 456 A HN -0.072 nan 8.150 nan 0.000 0.497 457 P HA 0.165 nan 4.420 nan 0.000 0.268 457 P C -0.579 176.651 177.300 -0.117 0.000 1.205 457 P CA 0.137 63.194 63.100 -0.071 0.000 0.771 457 P CB 0.420 32.078 31.700 -0.071 0.000 0.858 458 K N 1.359 121.645 120.400 -0.191 0.000 2.203 458 K HA 0.739 5.059 4.320 0.000 0.000 0.251 458 K C -0.459 175.899 176.600 -0.404 0.000 0.944 458 K CA -0.864 55.203 56.287 -0.367 0.000 0.829 458 K CB 2.119 34.189 32.500 -0.716 0.000 1.125 458 K HN 0.412 nan 8.250 nan 0.000 0.430 459 A N 2.696 125.324 122.820 -0.320 0.000 2.288 459 A HA 0.625 4.945 4.320 0.000 0.000 0.320 459 A C -1.287 176.163 177.584 -0.222 0.000 1.217 459 A CA -0.577 51.340 52.037 -0.201 0.000 0.840 459 A CB 0.244 19.261 19.000 0.029 0.000 1.179 459 A HN 0.592 nan 8.150 nan 0.000 0.504 460 Y N 1.339 121.602 120.300 -0.062 0.000 2.387 460 Y HA 0.614 5.165 4.550 0.000 0.000 0.336 460 Y C -0.290 175.433 175.900 -0.295 0.000 1.067 460 Y CA -0.634 57.269 58.100 -0.328 0.000 1.114 460 Y CB 1.790 39.741 38.460 -0.847 0.000 1.208 460 Y HN 0.485 nan 8.280 nan 0.000 0.458 461 L N 2.011 123.187 121.223 -0.079 0.000 2.385 461 L HA 0.552 4.892 4.340 0.000 0.000 0.273 461 L C -0.675 176.256 176.870 0.102 0.000 0.990 461 L CA -0.311 54.499 54.840 -0.050 0.000 0.821 461 L CB 2.254 44.126 42.059 -0.311 0.000 1.279 461 L HN 0.501 nan 8.230 nan 0.000 0.412 462 S N 0.770 116.590 115.700 0.200 0.000 2.552 462 S HA 0.721 5.191 4.470 0.000 0.000 0.314 462 S C -0.547 174.090 174.600 0.062 0.000 1.099 462 S CA -0.585 57.719 58.200 0.173 0.000 1.070 462 S CB 1.535 64.828 63.200 0.154 0.000 0.998 462 S HN 0.552 nan 8.310 nan 0.000 0.474 463 T N 4.244 118.876 114.554 0.131 0.000 2.792 463 T HA 0.570 4.920 4.350 0.000 0.000 0.280 463 T C -0.410 174.352 174.700 0.103 0.000 0.990 463 T CA -0.432 61.712 62.100 0.073 0.000 0.960 463 T CB 0.805 69.763 68.868 0.150 0.000 0.939 463 T HN 0.417 nan 8.240 nan 0.000 0.439 464 M N 2.671 122.235 119.600 -0.060 0.000 2.598 464 M HA 0.572 5.053 4.480 0.000 0.000 0.317 464 M C -1.435 174.744 176.300 -0.201 0.000 1.179 464 M CA -0.735 54.553 55.300 -0.020 0.000 0.936 464 M CB 1.911 34.477 32.600 -0.055 0.000 1.713 464 M HN 0.538 nan 8.290 nan 0.000 0.460 465 Y N 1.697 122.075 120.300 0.129 0.000 2.409 465 Y HA 0.665 5.216 4.550 0.001 0.000 0.343 465 Y C -0.632 175.365 175.900 0.162 0.000 0.973 465 Y CA -0.688 57.527 58.100 0.193 0.000 1.064 465 Y CB 1.372 40.061 38.460 0.382 0.000 1.207 465 Y HN 0.469 nan 8.280 nan 0.000 0.452 466 I N 2.626 123.366 120.570 0.283 0.000 2.389 466 I HA 0.430 4.600 4.170 0.000 0.000 0.288 466 I C 0.521 176.699 176.117 0.102 0.000 0.999 466 I CA -0.745 60.666 61.300 0.184 0.000 1.129 466 I CB 1.601 39.605 38.000 0.006 0.000 1.288 466 I HN 0.804 nan 8.210 nan 0.000 0.444 467 G N 7.194 115.985 108.800 -0.015 0.000 2.403 467 G HA2 0.547 4.507 3.960 0.000 0.000 0.259 467 G HA3 0.547 4.507 3.960 0.000 0.000 0.259 467 G C -0.621 173.674 174.900 -1.009 0.000 1.244 467 G CA -0.312 44.259 45.100 -0.881 0.000 0.849 467 G HN 0.461 nan 8.290 nan 0.000 0.532 468 L N 1.961 122.597 121.223 -0.978 0.000 2.362 468 L HA 0.453 4.793 4.340 0.000 0.000 0.275 468 L C -0.973 175.527 176.870 -0.617 0.000 0.998 468 L CA -0.951 53.444 54.840 -0.741 0.000 0.820 468 L CB 2.381 44.110 42.059 -0.549 0.000 1.270 468 L HN 0.405 nan 8.230 nan 0.000 0.415 469 D N 1.954 122.012 120.400 -0.570 0.000 2.629 469 D HA 0.498 5.138 4.640 0.000 0.000 0.250 469 D C -1.304 174.813 176.300 -0.306 0.000 1.126 469 D CA -0.148 53.728 54.000 -0.207 0.000 0.852 469 D CB 1.439 42.234 40.800 -0.008 0.000 1.335 469 D HN 0.055 nan 8.370 nan 0.000 0.518 470 F N 1.556 121.577 119.950 0.118 0.000 2.458 470 F HA 0.391 4.918 4.527 0.000 0.000 0.330 470 F C 1.092 176.933 175.800 0.068 0.000 1.082 470 F CA -0.974 57.071 58.000 0.076 0.000 0.995 470 F CB 1.218 40.259 39.000 0.069 0.000 1.170 470 F HN 0.143 nan 8.300 nan 0.000 0.478 471 N N 2.990 121.833 118.700 0.239 0.000 2.807 471 N HA 0.463 5.203 4.740 0.000 0.000 0.259 471 N C -0.150 175.443 175.510 0.139 0.000 1.149 471 N CA 0.164 53.306 53.050 0.152 0.000 1.042 471 N CB 0.279 38.828 38.487 0.102 0.000 1.367 471 N HN 0.603 nan 8.380 nan 0.000 0.516 479 V N 2.158 121.816 119.914 -0.428 0.000 2.488 479 V HA 0.060 4.180 4.120 0.000 0.000 0.277 479 V C 0.115 176.119 176.094 -0.150 0.000 1.046 479 V CA -0.203 61.971 62.300 -0.210 0.000 0.986 479 V CB 1.127 32.914 31.823 -0.061 0.000 0.989 479 V HN 0.645 nan 8.190 nan 0.000 0.475 480 D N 5.058 125.429 120.400 -0.048 0.000 2.325 480 D HA 0.156 4.796 4.640 0.000 0.000 0.251 480 D C 0.659 177.003 176.300 0.073 0.000 1.196 480 D CA -0.221 53.787 54.000 0.014 0.000 0.866 480 D CB 1.033 41.876 40.800 0.072 0.000 1.101 480 D HN 0.604 nan 8.370 nan 0.000 0.476 481 I N 2.279 122.897 120.570 0.080 0.000 3.927 481 I HA 0.145 4.316 4.170 0.000 0.000 0.332 481 I C 1.603 177.770 176.117 0.083 0.000 1.485 481 I CA -0.602 60.753 61.300 0.092 0.000 1.131 481 I CB -0.028 38.056 38.000 0.140 0.000 1.092 481 I HN 0.340 nan 8.210 nan 0.000 0.410 482 H N 1.850 120.937 119.070 0.028 0.000 2.389 482 H HA -0.064 4.492 4.556 0.000 0.000 0.299 482 H C 1.831 177.191 175.328 0.054 0.000 1.081 482 H CA 1.593 57.664 56.048 0.038 0.000 1.345 482 H CB -0.262 29.512 29.762 0.020 0.000 1.393 482 H HN 0.484 nan 8.280 nan 0.000 0.520 483 I N 1.542 121.726 120.570 -0.643 0.000 2.113 483 I HA -0.145 4.025 4.170 0.000 0.000 0.238 483 I C -0.393 175.647 176.117 -0.128 0.000 1.070 483 I CA 1.015 62.036 61.300 -0.465 0.000 1.332 483 I CB -1.187 36.561 38.000 -0.419 0.000 1.044 483 I HN 0.276 nan 8.210 nan 0.000 0.402 484 P HA -0.133 nan 4.420 nan 0.000 0.215 484 P C 1.790 179.140 177.300 0.083 0.000 1.157 484 P CA 1.501 64.611 63.100 0.018 0.000 0.868 484 P CB -0.112 31.592 31.700 0.007 0.000 0.788 485 C N -1.406 117.943 119.300 0.081 0.000 2.429 485 C HA -0.111 4.349 4.460 0.000 0.000 0.277 485 C C 2.729 177.839 174.990 0.201 0.000 1.262 485 C CA 1.794 60.901 59.018 0.147 0.000 1.733 485 C CB -1.883 25.940 27.740 0.138 0.000 2.010 485 C HN 0.310 nan 8.230 nan 0.000 0.483 486 T N 0.204 114.843 114.554 0.141 0.000 2.812 486 T HA -0.171 4.180 4.350 0.000 0.000 0.264 486 T C 1.700 176.478 174.700 0.131 0.000 1.042 486 T CA 1.652 63.836 62.100 0.140 0.000 1.140 486 T CB -0.308 68.637 68.868 0.129 0.000 0.870 486 T HN 0.710 nan 8.240 nan 0.000 0.445 487 E N 0.424 120.691 120.200 0.112 0.000 2.085 487 E HA -0.172 4.179 4.350 0.000 0.000 0.194 487 E C 1.854 178.546 176.600 0.154 0.000 0.994 487 E CA 1.115 57.580 56.400 0.109 0.000 0.801 487 E CB -0.339 29.414 29.700 0.087 0.000 0.743 487 E HN 0.466 nan 8.360 nan 0.000 0.453 488 F N 0.493 120.480 119.950 0.062 0.000 2.069 488 F HA -0.215 4.312 4.527 0.001 0.000 0.298 488 F C 2.080 177.939 175.800 0.099 0.000 1.113 488 F CA 1.515 59.559 58.000 0.073 0.000 1.214 488 F CB -0.592 38.443 39.000 0.058 0.000 0.978 488 F HN -0.073 nan 8.300 nan 0.000 0.474 489 V N 0.992 120.999 119.914 0.155 0.000 2.252 489 V HA -0.408 3.712 4.120 0.000 0.000 0.249 489 V C 1.994 178.111 176.094 0.038 0.000 1.056 489 V CA 2.664 65.020 62.300 0.093 0.000 1.022 489 V CB -0.975 30.959 31.823 0.185 0.000 0.641 489 V HN 0.432 nan 8.190 nan 0.000 0.445 490 N N -0.209 118.527 118.700 0.059 0.000 2.188 490 N HA -0.161 4.579 4.740 0.000 0.000 0.184 490 N C 1.726 177.256 175.510 0.034 0.000 1.018 490 N CA 1.113 54.195 53.050 0.053 0.000 0.858 490 N CB -0.205 38.313 38.487 0.052 0.000 0.989 490 N HN 0.380 nan 8.380 nan 0.000 0.426 491 L N 0.961 122.192 121.223 0.014 0.000 2.046 491 L HA -0.112 4.228 4.340 0.000 0.000 0.208 491 L C 1.880 178.839 176.870 0.147 0.000 1.077 491 L CA 1.622 56.494 54.840 0.053 0.000 0.747 491 L CB -0.682 41.413 42.059 0.060 0.000 0.896 491 L HN 0.217 nan 8.230 nan 0.000 0.432 492 C N -0.590 118.700 119.300 -0.017 0.000 2.440 492 C HA -0.059 4.401 4.460 0.000 0.000 0.278 492 C C 2.741 177.945 174.990 0.358 0.000 1.295 492 C CA 0.512 59.572 59.018 0.068 0.000 1.738 492 C CB -1.105 26.476 27.740 -0.264 0.000 1.987 492 C HN 0.509 nan 8.230 nan 0.000 0.492 493 R N 2.075 122.730 120.500 0.259 0.000 2.120 493 R HA -0.070 4.270 4.340 0.000 0.000 0.234 493 R C 1.710 178.116 176.300 0.177 0.000 1.123 493 R CA 1.353 57.593 56.100 0.232 0.000 0.975 493 R CB -0.482 29.902 30.300 0.140 0.000 0.866 493 R HN 0.660 nan 8.270 nan 0.000 0.446 494 S N -0.480 115.269 115.700 0.081 0.000 3.266 494 S HA 0.261 4.731 4.470 0.000 0.000 0.209 494 S C -0.321 174.072 174.600 -0.345 0.000 1.409 494 S CA -0.618 57.511 58.200 -0.118 0.000 1.179 494 S CB -0.441 62.624 63.200 -0.225 0.000 1.218 494 S HN 0.096 nan 8.310 nan 0.000 0.514 495 F N 0.873 120.910 119.950 0.144 0.000 2.593 495 F HA 0.456 4.983 4.527 0.000 0.000 0.336 495 F C 1.210 177.104 175.800 0.158 0.000 1.491 495 F CA -0.458 57.635 58.000 0.155 0.000 1.114 495 F CB 0.113 39.215 39.000 0.170 0.000 1.468 495 F HN 0.462 nan 8.300 nan 0.000 0.579 496 N N 0.586 119.362 118.700 0.127 0.000 2.622 496 N HA 0.044 4.785 4.740 0.000 0.000 0.213 496 N C 1.263 176.772 175.510 -0.002 0.000 1.037 496 N CA 0.672 53.728 53.050 0.009 0.000 0.999 496 N CB 0.040 38.511 38.487 -0.026 0.000 1.342 496 N HN 0.409 nan 8.380 nan 0.000 0.465 497 E N -0.229 119.953 120.200 -0.029 0.000 2.526 497 E HA 0.084 4.434 4.350 0.000 0.000 0.208 497 E C 0.092 176.635 176.600 -0.094 0.000 0.997 497 E CA -0.093 56.285 56.400 -0.036 0.000 0.961 497 E CB 0.388 30.070 29.700 -0.030 0.000 1.030 497 E HN 0.425 nan 8.360 nan 0.000 0.483 498 D N 0.137 120.414 120.400 -0.205 0.000 2.265 498 D HA -0.176 4.464 4.640 0.000 0.000 0.208 498 D C 0.251 176.122 176.300 -0.715 0.000 0.977 498 D CA 1.172 54.882 54.000 -0.483 0.000 0.871 498 D CB 0.098 40.453 40.800 -0.741 0.000 0.925 498 D HN 0.412 nan 8.370 nan 0.000 0.485 499 Y N -0.957 119.212 120.300 -0.219 0.000 2.719 499 Y HA 0.392 4.942 4.550 0.001 0.000 0.251 499 Y C 1.981 177.754 175.900 -0.213 0.000 1.159 499 Y CA -0.529 57.269 58.100 -0.503 0.000 1.166 499 Y CB 0.725 38.618 38.460 -0.945 0.000 1.219 499 Y HN -0.116 nan 8.280 nan 0.000 0.551 500 G N -0.701 108.127 108.800 0.048 0.000 2.712 500 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 500 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 500 G C 0.142 175.119 174.900 0.129 0.000 1.142 500 G CA 0.123 45.268 45.100 0.076 0.000 0.789 500 G HN 0.162 nan 8.290 nan 0.000 0.535 501 D N 0.826 121.319 120.400 0.155 0.000 2.374 501 D HA 0.000 4.640 4.640 0.000 0.000 0.240 501 D C 1.694 178.062 176.300 0.113 0.000 1.229 501 D CA -0.634 53.439 54.000 0.122 0.000 0.895 501 D CB 0.070 40.903 40.800 0.054 0.000 1.046 501 D HN 0.489 nan 8.370 nan 0.000 0.498 502 H N 3.164 122.272 119.070 0.064 0.000 2.545 502 H HA -0.004 4.553 4.556 0.000 0.000 0.282 502 H C 0.587 175.973 175.328 0.098 0.000 1.020 502 H CA 0.382 56.474 56.048 0.073 0.000 1.243 502 H CB 0.352 30.139 29.762 0.042 0.000 1.377 502 H HN 0.223 nan 8.280 nan 0.000 0.581 503 K N 1.151 121.297 120.400 -0.422 0.000 2.366 503 K HA 0.010 4.331 4.320 0.000 0.000 0.198 503 K C 1.981 178.536 176.600 -0.075 0.000 1.044 503 K CA 0.892 57.035 56.287 -0.240 0.000 0.973 503 K CB 0.356 32.691 32.500 -0.276 0.000 0.767 503 K HN 0.421 nan 8.250 nan 0.000 0.475 504 V N -1.489 118.326 119.914 -0.165 0.000 2.996 504 V HA 0.263 4.383 4.120 0.000 0.000 0.235 504 V C -0.341 175.521 176.094 -0.387 0.000 1.205 504 V CA -0.015 62.028 62.300 -0.428 0.000 1.225 504 V CB 0.250 31.660 31.823 -0.689 0.000 0.995 504 V HN -0.065 nan 8.190 nan 0.000 0.484 505 F N 2.936 122.901 119.950 0.026 0.000 2.427 505 F HA 0.679 5.206 4.527 0.000 0.000 0.346 505 F C 0.184 176.017 175.800 0.054 0.000 1.120 505 F CA -0.803 57.120 58.000 -0.130 0.000 1.033 505 F CB 1.197 39.723 39.000 -0.789 0.000 1.126 505 F HN 0.115 nan 8.300 nan 0.000 0.462 506 N N 2.244 121.285 118.700 0.567 0.000 2.405 506 N HA 0.674 5.414 4.740 0.000 0.000 0.285 506 N C -2.039 174.006 175.510 0.892 0.000 1.262 506 N CA -0.672 52.715 53.050 0.562 0.000 0.773 506 N CB 3.026 41.662 38.487 0.248 0.000 1.490 506 N HN 0.500 nan 8.380 nan 0.000 0.486 507 L N 0.768 122.395 121.223 0.672 0.000 2.470 507 L HA 0.774 5.115 4.340 0.000 0.000 0.268 507 L C -1.569 175.574 176.870 0.455 0.000 0.964 507 L CA -0.420 54.772 54.840 0.588 0.000 0.839 507 L CB 1.595 43.959 42.059 0.507 0.000 1.276 507 L HN 0.680 nan 8.230 nan 0.000 0.403 508 A N 4.727 127.826 122.820 0.465 0.000 2.393 508 A HA 0.851 5.171 4.320 0.000 0.000 0.306 508 A C -1.842 175.909 177.584 0.279 0.000 1.050 508 A CA -0.457 51.803 52.037 0.372 0.000 0.724 508 A CB 1.369 20.644 19.000 0.457 0.000 1.248 508 A HN 0.572 nan 8.150 nan 0.000 0.424 509 L N 1.875 123.237 121.223 0.232 0.000 2.307 509 L HA 0.662 5.002 4.340 0.000 0.000 0.284 509 L C 0.428 177.399 176.870 0.168 0.000 1.023 509 L CA 0.011 54.958 54.840 0.178 0.000 0.810 509 L CB 1.559 43.725 42.059 0.178 0.000 1.231 509 L HN 0.787 nan 8.230 nan 0.000 0.423 510 R N 3.039 123.625 120.500 0.143 0.000 2.532 510 R HA 0.365 4.706 4.340 0.000 0.000 0.297 510 R C -1.524 174.887 176.300 0.185 0.000 0.984 510 R CA -0.656 55.539 56.100 0.158 0.000 0.884 510 R CB 1.129 31.502 30.300 0.122 0.000 1.182 510 R HN 0.471 nan 8.270 nan 0.000 0.442 511 F N 5.536 125.538 119.950 0.087 0.000 2.445 511 F HA 0.324 4.851 4.527 0.000 0.000 0.359 511 F C -0.868 175.006 175.800 0.122 0.000 1.101 511 F CA 0.079 58.143 58.000 0.107 0.000 1.177 511 F CB 0.843 39.888 39.000 0.074 0.000 1.110 511 F HN 0.120 nan 8.300 nan 0.000 0.522 512 V N 6.133 125.946 119.914 -0.168 0.000 2.588 512 V HA 0.337 4.457 4.120 0.000 0.000 0.304 512 V C -0.411 175.631 176.094 -0.087 0.000 1.042 512 V CA -1.319 60.963 62.300 -0.031 0.000 0.877 512 V CB 1.811 33.648 31.823 0.023 0.000 0.996 512 V HN 0.607 nan 8.190 nan 0.000 0.425 513 K N 2.189 122.562 120.400 -0.046 0.000 2.202 513 K HA 0.400 4.721 4.320 0.000 0.000 0.264 513 K C 1.480 177.899 176.600 -0.303 0.000 1.010 513 K CA 0.301 56.480 56.287 -0.180 0.000 0.940 513 K CB 1.044 33.311 32.500 -0.388 0.000 0.983 513 K HN 0.866 nan 8.250 nan 0.000 0.475 514 G N 1.533 110.189 108.800 -0.239 0.000 2.513 514 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 514 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 514 G C 1.242 176.069 174.900 -0.122 0.000 1.160 514 G CA 1.314 46.360 45.100 -0.090 0.000 0.767 514 G HN 0.831 nan 8.290 nan 0.000 0.571 515 Y N -0.606 119.704 120.300 0.016 0.000 2.571 515 Y HA 0.257 4.807 4.550 0.000 0.000 0.294 515 Y C 1.162 177.071 175.900 0.014 0.000 1.141 515 Y CA 0.617 58.714 58.100 -0.006 0.000 1.308 515 Y CB 0.006 38.468 38.460 0.004 0.000 1.002 515 Y HN 0.082 nan 8.280 nan 0.000 0.551 516 D N 0.817 121.198 120.400 -0.031 0.000 2.368 516 D HA 0.170 4.811 4.640 0.000 0.000 0.218 516 D C 0.070 176.372 176.300 0.004 0.000 1.112 516 D CA -0.001 54.037 54.000 0.064 0.000 0.834 516 D CB 0.214 41.040 40.800 0.044 0.000 0.953 516 D HN 0.332 nan 8.370 nan 0.000 0.505 517 L N 1.823 123.000 121.223 -0.077 0.000 2.456 517 L HA 0.145 4.486 4.340 0.000 0.000 0.272 517 L C -1.959 174.807 176.870 -0.174 0.000 1.189 517 L CA -1.383 53.334 54.840 -0.205 0.000 0.846 517 L CB 0.172 41.975 42.059 -0.427 0.000 1.111 517 L HN -0.295 nan 8.230 nan 0.000 0.475 518 P HA -0.057 nan 4.420 nan 0.000 0.267 518 P C -0.091 177.061 177.300 -0.247 0.000 1.201 518 P CA -0.037 62.941 63.100 -0.204 0.000 0.775 518 P CB 0.527 32.067 31.700 -0.266 0.000 0.854 519 D N 1.392 121.737 120.400 -0.092 0.000 2.178 519 D HA -0.158 4.482 4.640 0.000 0.000 0.201 519 D C 1.584 177.817 176.300 -0.111 0.000 0.980 519 D CA 1.222 55.204 54.000 -0.029 0.000 0.842 519 D CB -0.162 40.655 40.800 0.029 0.000 0.948 519 D HN 0.537 nan 8.370 nan 0.000 0.472 520 E N 0.083 120.177 120.200 -0.177 0.000 2.169 520 E HA -0.183 4.167 4.350 0.000 0.000 0.202 520 E C 2.008 178.361 176.600 -0.412 0.000 1.016 520 E CA 0.757 57.043 56.400 -0.189 0.000 0.817 520 E CB 0.032 29.633 29.700 -0.166 0.000 0.736 520 E HN 0.106 nan 8.360 nan 0.000 0.462 521 V N 0.286 119.614 119.914 -0.977 0.000 2.970 521 V HA -0.129 3.992 4.120 0.000 0.000 0.260 521 V C 0.342 175.668 176.094 -1.280 0.000 1.100 521 V CA 0.957 62.240 62.300 -1.694 0.000 1.122 521 V CB -0.239 30.039 31.823 -2.576 0.000 0.721 521 V HN 0.065 nan 8.190 nan 0.000 0.483 522 F N -0.117 119.574 119.950 -0.432 0.000 2.458 522 F HA 0.445 4.972 4.527 0.000 0.000 0.336 522 F C 0.481 176.236 175.800 -0.075 0.000 1.114 522 F CA -1.120 56.748 58.000 -0.219 0.000 0.987 522 F CB 0.810 39.685 39.000 -0.209 0.000 1.130 522 F HN -0.048 nan 8.300 nan 0.000 0.458 523 D N 1.515 122.019 120.400 0.173 0.000 2.398 523 D HA 0.158 4.798 4.640 0.000 0.000 0.247 523 D C 1.398 177.764 176.300 0.112 0.000 1.227 523 D CA 0.413 54.488 54.000 0.124 0.000 0.980 523 D CB 0.584 41.456 40.800 0.119 0.000 1.106 523 D HN 0.752 nan 8.370 nan 0.000 0.493 524 E N 0.757 121.002 120.200 0.075 0.000 2.097 524 E HA -0.237 4.113 4.350 0.000 0.000 0.196 524 E C 1.367 177.997 176.600 0.050 0.000 1.000 524 E CA 1.491 57.923 56.400 0.054 0.000 0.804 524 E CB -0.774 28.950 29.700 0.039 0.000 0.740 524 E HN 0.396 nan 8.360 nan 0.000 0.454 525 N N 0.809 119.543 118.700 0.057 0.000 2.396 525 N HA -0.016 4.725 4.740 0.000 0.000 0.180 525 N C 0.361 175.899 175.510 0.047 0.000 1.028 525 N CA 0.612 53.688 53.050 0.043 0.000 0.893 525 N CB 0.194 38.706 38.487 0.042 0.000 0.967 525 N HN 0.660 nan 8.380 nan 0.000 0.440 526 E N 0.411 120.670 120.200 0.098 0.000 2.250 526 E HA 0.384 4.734 4.350 0.000 0.000 0.269 526 E C -0.421 176.227 176.600 0.080 0.000 1.018 526 E CA -0.504 55.983 56.400 0.146 0.000 0.873 526 E CB 1.715 31.639 29.700 0.373 0.000 1.134 526 E HN -0.108 nan 8.360 nan 0.000 0.403 527 K N 1.538 121.961 120.400 0.038 0.000 2.443 527 K HA 0.213 4.533 4.320 0.000 0.000 0.252 527 K C -0.842 175.609 176.600 -0.248 0.000 0.933 527 K CA -0.794 55.420 56.287 -0.122 0.000 0.792 527 K CB 1.562 34.005 32.500 -0.095 0.000 1.185 527 K HN 0.417 nan 8.250 nan 0.000 0.425 528 R N 4.525 124.610 120.500 -0.691 0.000 2.466 528 R HA -0.062 4.279 4.340 0.000 0.000 0.280 528 R C -1.840 174.282 176.300 -0.297 0.000 0.926 528 R CA -0.408 55.164 56.100 -0.880 0.000 1.127 528 R CB 0.112 30.019 30.300 -0.654 0.000 0.871 528 R HN 0.425 nan 8.270 nan 0.000 0.421 529 P HA 0.000 nan 4.420 nan 0.000 0.216 529 P CA 0.000 63.135 63.100 0.059 0.000 0.800 529 P CB 0.000 31.799 31.700 0.165 0.000 0.726