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 3fiy_1_A DATA FIRST_RESID 41 DATA SEQUENCE KKFPEGFLWG AATSSYQIEG AWNEDGKGES IWDRFTRIPG KIKNGDSGDV DATA SEQUENCE ACDHYHRYEQ DLDLMRQLGL KTYRFSIAWA RIQPDSSRQI NQRGLDFYRR DATA SEQUENCE LVEGLHKRDI LPMATLYHWD LPQWVEDEGG WLSRESASRF AEYTHALVAA DATA SEQUENCE LGDQIPLWVT HNEPMVTVWA GYHMGLFAPG LKDPTLGGRV AHHLLLSHGQ DATA SEQUENCE ALQAFRALSP AGSQMGITLN FNTIYPVSAE PADVEAARRM HSFQNELFLE DATA SEQUENCE PLIRGQYNQA TLMAYPNLPE FIAPEDMQTI SAPIDFLGVN YYNPMRVKSS DATA SEQUENCE PQPPGIEVVQ VESPVTAMGW EIAPEGLYDL LMGITRTYGK LPIYITENGA DATA SEQUENCE AFDDQPDQSG QVNDPQRVGY FQGHIGAARR ALADGVDLRG YYAWSLLDNF DATA SEQUENCE EWAEGYSKRF GIIYVDFETQ QRTLKQSAQW YRDVIANNGL E 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.549 176.600 -0.085 0.000 0.988 41 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 41 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 42 K N 1.218 121.605 120.400 -0.021 0.000 2.382 42 K HA 0.134 4.464 4.320 0.017 0.000 0.275 42 K C -0.381 176.237 176.600 0.030 0.000 1.009 42 K CA -0.043 56.288 56.287 0.074 0.000 0.970 42 K CB 0.197 32.734 32.500 0.062 0.000 0.934 42 K HN -0.092 nan 8.250 nan 0.000 0.479 43 F N 2.678 122.601 119.950 -0.045 0.000 2.390 43 F HA 0.174 4.710 4.527 0.016 0.000 0.307 43 F C -1.479 174.276 175.800 -0.076 0.000 1.227 43 F CA -1.846 56.040 58.000 -0.190 0.000 1.179 43 F CB -0.332 38.369 39.000 -0.498 0.000 1.280 43 F HN 0.392 nan 8.300 nan 0.000 0.548 44 P HA 0.018 nan 4.420 nan 0.000 0.269 44 P C -0.928 176.474 177.300 0.171 0.000 1.215 44 P CA -0.374 62.794 63.100 0.114 0.000 0.780 44 P CB 0.353 32.120 31.700 0.112 0.000 0.898 45 E N 1.418 121.691 120.200 0.122 0.000 2.415 45 E HA 0.220 4.580 4.350 0.017 0.000 0.263 45 E C 0.880 177.554 176.600 0.123 0.000 0.995 45 E CA 0.605 57.077 56.400 0.119 0.000 0.915 45 E CB -0.596 29.151 29.700 0.080 0.000 0.951 45 E HN 0.744 nan 8.360 nan 0.000 0.449 46 G N 3.921 112.799 108.800 0.130 0.000 2.176 46 G HA2 -0.312 3.658 3.960 0.017 0.000 0.232 46 G HA3 -0.312 3.658 3.960 0.017 0.000 0.232 46 G C -0.004 174.944 174.900 0.079 0.000 0.986 46 G CA -0.060 45.096 45.100 0.094 0.000 0.643 46 G HN 0.596 nan 8.290 nan 0.000 0.522 47 F N 1.993 121.915 119.950 -0.046 0.000 2.608 47 F HA 0.457 4.993 4.527 0.016 0.000 0.380 47 F C 0.927 176.548 175.800 -0.298 0.000 1.083 47 F CA -0.121 57.760 58.000 -0.198 0.000 1.266 47 F CB 0.383 39.217 39.000 -0.277 0.000 1.076 47 F HN 0.071 nan 8.300 nan 0.000 0.574 48 L N 7.242 127.912 121.223 -0.921 0.000 2.302 48 L HA 0.113 4.463 4.340 0.017 0.000 0.285 48 L C -0.959 175.479 176.870 -0.719 0.000 1.090 48 L CA -0.383 54.090 54.840 -0.612 0.000 0.866 48 L CB -0.071 41.771 42.059 -0.362 0.000 1.244 48 L HN 0.630 nan 8.230 nan 0.000 0.435 49 W N 3.124 124.271 121.300 -0.256 0.000 2.322 49 W HA 0.575 5.246 4.660 0.018 0.000 0.307 49 W C 0.768 177.182 176.519 -0.175 0.000 1.220 49 W CA -0.159 57.100 57.345 -0.142 0.000 1.210 49 W CB 1.531 30.891 29.460 -0.165 0.000 1.223 49 W HN 0.485 nan 8.180 nan 0.000 0.511 50 G N 0.426 109.272 108.800 0.076 0.000 2.870 50 G HA2 0.854 4.824 3.960 0.017 0.000 0.299 50 G HA3 0.854 4.824 3.960 0.017 0.000 0.299 50 G C -1.860 173.221 174.900 0.301 0.000 1.324 50 G CA -0.711 44.407 45.100 0.030 0.000 0.808 50 G HN 0.678 nan 8.290 nan 0.000 0.535 51 A N -1.679 121.365 122.820 0.373 0.000 2.556 51 A HA 1.000 5.330 4.320 0.017 0.000 0.294 51 A C -0.482 177.324 177.584 0.370 0.000 1.091 51 A CA 0.095 52.340 52.037 0.348 0.000 0.704 51 A CB 1.516 20.690 19.000 0.290 0.000 1.300 51 A HN 2.258 nan 8.150 nan 0.000 0.406 52 A N 0.114 123.052 122.820 0.198 0.000 2.469 52 A HA 1.012 5.342 4.320 0.017 0.000 0.299 52 A C -0.065 177.362 177.584 -0.261 0.000 1.098 52 A CA 0.073 52.145 52.037 0.059 0.000 0.737 52 A CB 1.484 20.632 19.000 0.247 0.000 1.312 52 A HN 2.296 nan 8.150 nan 0.000 0.414 53 T N -1.944 112.485 114.554 -0.208 0.000 2.731 53 T HA 0.828 5.188 4.350 0.017 0.000 0.300 53 T C -0.362 174.324 174.700 -0.023 0.000 1.283 53 T CA 0.034 61.940 62.100 -0.324 0.000 1.005 53 T CB 1.100 69.875 68.868 -0.156 0.000 1.420 53 T HN 2.095 nan 8.240 nan 0.000 0.503 54 S N -0.529 115.133 115.700 -0.064 0.000 2.564 54 S HA 0.574 5.054 4.470 0.017 0.000 0.274 54 S C 1.241 175.813 174.600 -0.047 0.000 1.124 54 S CA 0.073 58.138 58.200 -0.224 0.000 0.869 54 S CB 1.548 64.205 63.200 -0.904 0.000 1.105 54 S HN 1.442 nan 8.310 nan 0.000 0.472 55 S N 1.475 117.228 115.700 0.089 0.000 2.351 55 S HA -0.228 4.252 4.470 0.017 0.000 0.220 55 S C 1.567 176.250 174.600 0.138 0.000 1.035 55 S CA 1.444 59.777 58.200 0.220 0.000 1.031 55 S CB -1.373 62.043 63.200 0.360 0.000 0.928 55 S HN 0.876 nan 8.310 nan 0.000 0.433 56 Y N 2.497 122.814 120.300 0.028 0.000 2.352 56 Y HA -0.007 4.553 4.550 0.017 0.000 0.292 56 Y C 2.562 178.341 175.900 -0.202 0.000 1.136 56 Y CA 1.486 59.561 58.100 -0.043 0.000 1.227 56 Y CB -0.441 38.019 38.460 0.001 0.000 0.991 56 Y HN 0.364 nan 8.280 nan 0.000 0.545 57 Q N -0.520 119.109 119.800 -0.286 0.000 2.311 57 Q HA -0.013 4.337 4.340 0.017 0.000 0.203 57 Q C 1.795 177.700 176.000 -0.158 0.000 0.954 57 Q CA 1.610 57.212 55.803 -0.336 0.000 0.885 57 Q CB 0.138 28.653 28.738 -0.372 0.000 0.963 57 Q HN 0.778 nan 8.270 nan 0.000 0.471 58 I N -4.775 115.737 120.570 -0.097 0.000 4.624 58 I HA 0.162 4.342 4.170 0.017 0.000 0.327 58 I C 1.381 177.549 176.117 0.085 0.000 1.295 58 I CA -0.059 61.246 61.300 0.007 0.000 1.267 58 I CB 0.237 38.213 38.000 -0.039 0.000 1.249 58 I HN -0.129 nan 8.210 nan 0.000 0.440 59 E N 2.610 122.854 120.200 0.073 0.000 2.051 59 E HA 0.119 4.479 4.350 0.017 0.000 0.192 59 E C 1.555 178.180 176.600 0.042 0.000 0.991 59 E CA 1.173 57.645 56.400 0.121 0.000 0.799 59 E CB -0.260 29.501 29.700 0.102 0.000 0.748 59 E HN 0.678 nan 8.360 nan 0.000 0.449 60 G N 0.651 109.429 108.800 -0.037 0.000 2.539 60 G HA2 -0.278 3.692 3.960 0.017 0.000 0.256 60 G HA3 -0.278 3.692 3.960 0.017 0.000 0.256 60 G C 0.420 175.307 174.900 -0.022 0.000 1.233 60 G CA 0.298 45.399 45.100 0.001 0.000 0.936 60 G HN 1.002 nan 8.290 nan 0.000 0.571 61 A N -1.251 121.577 122.820 0.012 0.000 2.596 61 A HA -0.179 4.151 4.320 0.017 0.000 0.300 61 A C 1.436 178.898 177.584 -0.203 0.000 1.495 61 A CA 2.069 54.020 52.037 -0.144 0.000 0.769 61 A CB -2.096 16.627 19.000 -0.462 0.000 1.047 61 A HN 2.389 nan 8.150 nan 0.000 0.436 62 W N 0.578 121.801 121.300 -0.127 0.000 2.392 62 W HA -0.174 4.496 4.660 0.016 0.000 0.279 62 W C 0.801 177.293 176.519 -0.045 0.000 1.225 62 W CA 1.305 58.611 57.345 -0.066 0.000 1.233 62 W CB -0.938 28.522 29.460 -0.001 0.000 1.122 62 W HN 0.984 nan 8.180 nan 0.000 0.561 63 N N -0.296 117.743 118.700 -1.102 0.000 2.365 63 N HA 0.156 4.906 4.740 0.017 0.000 0.257 63 N C -0.511 174.667 175.510 -0.554 0.000 1.287 63 N CA -0.402 52.019 53.050 -1.049 0.000 0.882 63 N CB 0.161 37.583 38.487 -1.775 0.000 1.250 63 N HN 0.058 nan 8.380 nan 0.000 0.507 64 E N 0.524 120.477 120.200 -0.412 0.000 2.222 64 E HA 0.159 4.519 4.350 0.017 0.000 0.267 64 E C -0.596 175.879 176.600 -0.209 0.000 0.963 64 E CA -0.899 55.348 56.400 -0.256 0.000 0.837 64 E CB 0.865 30.456 29.700 -0.181 0.000 1.183 64 E HN 0.086 nan 8.360 nan 0.000 0.403 65 D N 0.729 121.076 120.400 -0.088 0.000 2.737 65 D HA -0.200 4.450 4.640 0.017 0.000 0.233 65 D C 0.742 177.025 176.300 -0.028 0.000 1.155 65 D CA 1.583 55.572 54.000 -0.020 0.000 0.667 65 D CB -1.359 39.475 40.800 0.056 0.000 1.060 65 D HN 0.926 nan 8.370 nan 0.000 0.427 66 G N -0.140 108.627 108.800 -0.055 0.000 2.168 66 G HA2 -0.411 3.559 3.960 0.017 0.000 0.263 66 G HA3 -0.411 3.559 3.960 0.017 0.000 0.263 66 G C 0.388 175.272 174.900 -0.027 0.000 0.977 66 G CA 0.763 45.843 45.100 -0.034 0.000 0.659 66 G HN 0.665 nan 8.290 nan 0.000 0.533 67 K N 0.924 121.284 120.400 -0.066 0.000 2.448 67 K HA 0.434 4.764 4.320 0.017 0.000 0.278 67 K C 1.171 177.772 176.600 0.001 0.000 1.009 67 K CA 0.333 56.605 56.287 -0.024 0.000 0.995 67 K CB 0.004 32.451 32.500 -0.088 0.000 0.917 67 K HN 0.334 nan 8.250 nan 0.000 0.481 68 G N 2.522 111.369 108.800 0.079 0.000 2.528 68 G HA2 0.072 4.042 3.960 0.017 0.000 0.289 68 G HA3 0.072 4.042 3.960 0.017 0.000 0.289 68 G C -0.932 174.058 174.900 0.150 0.000 1.192 68 G CA -0.580 44.582 45.100 0.104 0.000 0.921 68 G HN 0.815 nan 8.290 nan 0.000 0.512 69 E N -0.580 119.721 120.200 0.167 0.000 2.360 69 E HA 0.321 4.681 4.350 0.017 0.000 0.269 69 E C 0.487 177.184 176.600 0.161 0.000 1.022 69 E CA -0.311 56.222 56.400 0.220 0.000 0.887 69 E CB 0.524 30.348 29.700 0.205 0.000 0.990 69 E HN 0.457 nan 8.360 nan 0.000 0.426 70 S N 3.574 119.382 115.700 0.180 0.000 2.747 70 S HA 0.244 4.724 4.470 0.017 0.000 0.300 70 S C 1.397 176.034 174.600 0.060 0.000 1.121 70 S CA -0.534 57.733 58.200 0.111 0.000 0.995 70 S CB 0.771 64.082 63.200 0.185 0.000 1.113 70 S HN 0.689 nan 8.310 nan 0.000 0.547 71 I N -2.880 117.690 120.570 0.000 0.000 2.567 71 I HA 0.072 4.252 4.170 0.017 0.000 0.257 71 I C 1.538 177.553 176.117 -0.169 0.000 1.184 71 I CA 0.860 62.102 61.300 -0.097 0.000 1.451 71 I CB -0.354 37.545 38.000 -0.168 0.000 1.089 71 I HN 0.625 nan 8.210 nan 0.000 0.441 72 W N 1.966 123.184 121.300 -0.137 0.000 2.576 72 W HA -0.015 4.654 4.660 0.016 0.000 0.270 72 W C 2.212 178.616 176.519 -0.192 0.000 1.255 72 W CA 0.704 57.887 57.345 -0.270 0.000 1.314 72 W CB -0.020 28.960 29.460 -0.800 0.000 1.101 72 W HN 0.119 nan 8.180 nan 0.000 0.595 73 D N -0.163 120.297 120.400 0.099 0.000 2.117 73 D HA -0.147 4.503 4.640 0.017 0.000 0.197 73 D C 2.193 178.502 176.300 0.016 0.000 0.987 73 D CA 1.147 55.214 54.000 0.113 0.000 0.829 73 D CB -0.177 40.752 40.800 0.215 0.000 0.961 73 D HN 0.089 nan 8.370 nan 0.000 0.460 74 R N 0.053 120.570 120.500 0.030 0.000 2.066 74 R HA -0.092 4.258 4.340 0.017 0.000 0.232 74 R C 2.326 178.620 176.300 -0.010 0.000 1.131 74 R CA 0.390 56.491 56.100 0.001 0.000 0.955 74 R CB -1.058 29.242 30.300 0.000 0.000 0.851 74 R HN 0.226 nan 8.270 nan 0.000 0.432 75 F N 2.099 121.925 119.950 -0.208 0.000 2.126 75 F HA -0.228 4.309 4.527 0.018 0.000 0.299 75 F C 2.334 178.065 175.800 -0.114 0.000 1.096 75 F CA 2.104 59.943 58.000 -0.269 0.000 1.255 75 F CB -0.474 38.145 39.000 -0.634 0.000 0.997 75 F HN 0.110 nan 8.300 nan 0.000 0.479 76 T N -2.442 112.163 114.554 0.085 0.000 3.163 76 T HA -0.021 4.339 4.350 0.017 0.000 0.260 76 T C 1.789 176.462 174.700 -0.045 0.000 1.156 76 T CA 0.462 62.615 62.100 0.089 0.000 1.072 76 T CB -0.435 68.565 68.868 0.221 0.000 0.937 76 T HN 0.300 nan 8.240 nan 0.000 0.528 77 R N 0.179 120.621 120.500 -0.096 0.000 2.312 77 R HA 0.366 4.716 4.340 0.017 0.000 0.205 77 R C 0.165 176.395 176.300 -0.116 0.000 0.904 77 R CA -0.030 56.007 56.100 -0.105 0.000 1.052 77 R CB 0.109 30.348 30.300 -0.101 0.000 1.014 77 R HN 0.457 nan 8.270 nan 0.000 0.503 78 I N 4.581 125.044 120.570 -0.180 0.000 2.379 78 I HA 0.110 4.290 4.170 0.017 0.000 0.290 78 I C -1.857 174.155 176.117 -0.174 0.000 1.063 78 I CA -2.007 59.171 61.300 -0.205 0.000 1.351 78 I CB 0.850 38.645 38.000 -0.341 0.000 1.410 78 I HN -0.232 nan 8.210 nan 0.000 0.505 79 P HA 0.047 nan 4.420 nan 0.000 0.267 79 P C 0.753 178.001 177.300 -0.086 0.000 1.205 79 P CA 0.503 63.556 63.100 -0.079 0.000 0.765 79 P CB 1.109 32.776 31.700 -0.054 0.000 0.828 80 G N 3.344 112.107 108.800 -0.061 0.000 2.234 80 G HA2 -0.231 3.739 3.960 0.017 0.000 0.235 80 G HA3 -0.231 3.739 3.960 0.017 0.000 0.235 80 G C 1.169 176.036 174.900 -0.056 0.000 0.997 80 G CA -0.026 45.046 45.100 -0.048 0.000 0.623 80 G HN 0.486 nan 8.290 nan 0.000 0.514 81 K N -0.126 120.198 120.400 -0.127 0.000 2.167 81 K HA 0.254 4.584 4.320 0.017 0.000 0.203 81 K C 1.070 177.689 176.600 0.031 0.000 1.052 81 K CA 0.796 56.988 56.287 -0.159 0.000 0.956 81 K CB 0.223 32.359 32.500 -0.607 0.000 0.735 81 K HN 0.480 nan 8.250 nan 0.000 0.451 82 I N 1.479 122.086 120.570 0.062 0.000 2.509 82 I HA 0.228 4.408 4.170 0.017 0.000 0.293 82 I C 0.162 176.343 176.117 0.107 0.000 1.020 82 I CA -1.169 60.229 61.300 0.162 0.000 1.088 82 I CB 1.602 39.765 38.000 0.271 0.000 1.267 82 I HN -0.158 nan 8.210 nan 0.000 0.430 83 K N 3.393 123.849 120.400 0.093 0.000 2.489 83 K HA -0.086 4.244 4.320 0.017 0.000 0.278 83 K C 0.831 177.474 176.600 0.071 0.000 1.000 83 K CA 0.641 56.966 56.287 0.063 0.000 1.012 83 K CB 0.083 32.606 32.500 0.039 0.000 0.903 83 K HN 0.652 nan 8.250 nan 0.000 0.485 84 N N 1.416 120.152 118.700 0.061 0.000 2.732 84 N HA -0.226 4.524 4.740 0.017 0.000 0.250 84 N C 0.341 175.895 175.510 0.074 0.000 1.097 84 N CA 1.488 54.577 53.050 0.065 0.000 0.812 84 N CB -1.064 37.469 38.487 0.078 0.000 1.148 84 N HN 0.959 nan 8.380 nan 0.000 0.572 85 G N -1.010 107.835 108.800 0.074 0.000 2.198 85 G HA2 -0.314 3.656 3.960 0.017 0.000 0.260 85 G HA3 -0.314 3.656 3.960 0.017 0.000 0.260 85 G C -0.272 174.690 174.900 0.104 0.000 1.025 85 G CA 0.396 45.538 45.100 0.069 0.000 0.769 85 G HN 0.651 nan 8.290 nan 0.000 0.507 86 D N 0.218 120.721 120.400 0.171 0.000 2.360 86 D HA 0.595 5.245 4.640 0.017 0.000 0.242 86 D C 0.912 177.366 176.300 0.258 0.000 1.184 86 D CA 0.997 55.151 54.000 0.258 0.000 0.930 86 D CB 1.485 42.490 40.800 0.342 0.000 1.161 86 D HN 0.754 nan 8.370 nan 0.000 0.447 87 S N -1.874 113.881 115.700 0.092 0.000 2.656 87 S HA 0.599 5.079 4.470 0.017 0.000 0.273 87 S C 0.400 174.573 174.600 -0.711 0.000 1.168 87 S CA -0.625 57.409 58.200 -0.278 0.000 0.817 87 S CB 1.410 64.511 63.200 -0.165 0.000 1.146 87 S HN 0.335 nan 8.310 nan 0.000 0.475 88 G N -0.137 108.108 108.800 -0.925 0.000 3.448 88 G HA2 0.221 4.191 3.960 0.017 0.000 0.261 88 G HA3 0.221 4.191 3.960 0.017 0.000 0.261 88 G C 0.144 174.728 174.900 -0.528 0.000 1.173 88 G CA -0.159 44.298 45.100 -1.071 0.000 0.835 88 G HN 0.648 nan 8.290 nan 0.000 0.534 89 D N 0.335 120.535 120.400 -0.334 0.000 2.133 89 D HA -0.123 4.527 4.640 0.017 0.000 0.195 89 D C 2.396 178.725 176.300 0.049 0.000 0.997 89 D CA 1.148 55.036 54.000 -0.186 0.000 0.840 89 D CB 0.302 40.953 40.800 -0.248 0.000 0.947 89 D HN 0.283 nan 8.370 nan 0.000 0.452 90 V N -0.810 119.095 119.914 -0.015 0.000 2.996 90 V HA 0.361 4.491 4.120 0.017 0.000 0.235 90 V C 1.340 177.452 176.094 0.029 0.000 1.205 90 V CA 0.606 62.930 62.300 0.041 0.000 1.225 90 V CB -0.136 31.712 31.823 0.041 0.000 0.995 90 V HN 0.321 nan 8.190 nan 0.000 0.484 91 A N 0.249 123.074 122.820 0.009 0.000 5.391 91 A HA -0.390 3.940 4.320 0.017 0.000 0.315 91 A C 1.470 179.203 177.584 0.249 0.000 1.874 91 A CA 1.973 54.080 52.037 0.118 0.000 0.714 91 A CB -2.030 16.976 19.000 0.011 0.000 1.335 91 A HN 0.630 nan 8.150 nan 0.000 0.382 92 C N -0.018 119.435 119.300 0.254 0.000 2.697 92 C HA 0.438 4.908 4.460 0.017 0.000 0.267 92 C C 1.080 176.171 174.990 0.168 0.000 1.278 92 C CA 1.036 60.188 59.018 0.224 0.000 1.708 92 C CB -1.289 26.561 27.740 0.183 0.000 1.860 92 C HN 1.044 nan 8.230 nan 0.000 0.589 93 D N -0.032 120.465 120.400 0.162 0.000 2.811 93 D HA -0.265 4.385 4.640 0.017 0.000 0.231 93 D C 0.711 177.129 176.300 0.195 0.000 1.157 93 D CA 1.086 55.187 54.000 0.169 0.000 0.716 93 D CB -1.369 39.517 40.800 0.144 0.000 1.077 93 D HN 0.742 nan 8.370 nan 0.000 0.428 94 H N -1.311 117.828 119.070 0.114 0.000 2.423 94 H HA -0.116 4.450 4.556 0.017 0.000 0.297 94 H C 1.752 177.181 175.328 0.168 0.000 1.075 94 H CA 2.141 58.277 56.048 0.147 0.000 1.342 94 H CB -0.253 29.603 29.762 0.157 0.000 1.395 94 H HN 0.465 nan 8.280 nan 0.000 0.530 95 Y N 0.240 120.426 120.300 -0.190 0.000 2.193 95 Y HA -0.284 4.276 4.550 0.017 0.000 0.285 95 Y C 1.877 177.550 175.900 -0.378 0.000 1.166 95 Y CA 2.456 60.163 58.100 -0.654 0.000 1.181 95 Y CB -0.360 37.621 38.460 -0.798 0.000 0.976 95 Y HN 0.471 nan 8.280 nan 0.000 0.520 96 H N -1.670 117.402 119.070 0.003 0.000 2.520 96 H HA 0.234 4.801 4.556 0.017 0.000 0.279 96 H C 1.358 176.692 175.328 0.009 0.000 0.990 96 H CA 0.528 56.580 56.048 0.007 0.000 1.288 96 H CB 0.242 30.029 29.762 0.041 0.000 1.446 96 H HN 0.112 nan 8.280 nan 0.000 0.538 97 R N 1.001 121.564 120.500 0.106 0.000 2.466 97 R HA 0.021 4.371 4.340 0.017 0.000 0.279 97 R C 0.723 176.963 176.300 -0.100 0.000 0.976 97 R CA -0.120 55.978 56.100 -0.004 0.000 1.081 97 R CB 0.051 30.372 30.300 0.035 0.000 1.215 97 R HN 0.484 nan 8.270 nan 0.000 0.546 98 Y N 0.330 120.452 120.300 -0.297 0.000 2.241 98 Y HA -0.153 4.407 4.550 0.017 0.000 0.286 98 Y C 1.362 177.153 175.900 -0.181 0.000 1.166 98 Y CA 1.053 58.899 58.100 -0.424 0.000 1.203 98 Y CB -0.395 37.765 38.460 -0.501 0.000 0.977 98 Y HN 0.011 nan 8.280 nan 0.000 0.529 99 E N 0.381 120.068 120.200 -0.854 0.000 2.150 99 E HA -0.204 4.156 4.350 0.017 0.000 0.193 99 E C 2.157 178.594 176.600 -0.272 0.000 0.985 99 E CA 1.194 57.248 56.400 -0.576 0.000 0.814 99 E CB -0.182 29.146 29.700 -0.620 0.000 0.752 99 E HN 0.717 nan 8.360 nan 0.000 0.466 100 Q N 0.631 120.306 119.800 -0.209 0.000 2.050 100 Q HA -0.181 4.169 4.340 0.017 0.000 0.202 100 Q C 1.764 177.718 176.000 -0.077 0.000 0.980 100 Q CA 1.338 57.072 55.803 -0.114 0.000 0.840 100 Q CB 0.011 28.704 28.738 -0.075 0.000 0.898 100 Q HN 0.240 nan 8.270 nan 0.000 0.424 101 D N 0.514 120.890 120.400 -0.039 0.000 2.178 101 D HA -0.116 4.534 4.640 0.017 0.000 0.201 101 D C 1.920 178.173 176.300 -0.079 0.000 0.980 101 D CA 0.813 54.809 54.000 -0.006 0.000 0.842 101 D CB -0.080 40.809 40.800 0.148 0.000 0.948 101 D HN 0.220 nan 8.370 nan 0.000 0.472 102 L N 0.426 121.590 121.223 -0.099 0.000 2.093 102 L HA -0.178 4.172 4.340 0.017 0.000 0.208 102 L C 2.100 178.906 176.870 -0.106 0.000 1.085 102 L CA 1.115 55.878 54.840 -0.128 0.000 0.755 102 L CB -0.206 41.784 42.059 -0.115 0.000 0.904 102 L HN -0.060 nan 8.230 nan 0.000 0.435 103 D N -0.098 120.244 120.400 -0.095 0.000 2.178 103 D HA -0.155 4.495 4.640 0.017 0.000 0.202 103 D C 2.303 178.568 176.300 -0.059 0.000 0.974 103 D CA 0.824 54.779 54.000 -0.074 0.000 0.841 103 D CB 0.113 40.870 40.800 -0.073 0.000 0.953 103 D HN 0.173 nan 8.370 nan 0.000 0.478 104 L N -0.288 120.901 121.223 -0.057 0.000 2.083 104 L HA -0.131 4.219 4.340 0.017 0.000 0.209 104 L C 2.521 179.368 176.870 -0.038 0.000 1.083 104 L CA 0.797 55.614 54.840 -0.038 0.000 0.752 104 L CB -0.325 41.716 42.059 -0.029 0.000 0.899 104 L HN 0.194 nan 8.230 nan 0.000 0.433 105 M N -1.030 118.529 119.600 -0.067 0.000 2.117 105 M HA -0.232 4.258 4.480 0.017 0.000 0.262 105 M C 2.474 178.751 176.300 -0.039 0.000 1.065 105 M CA 1.623 56.886 55.300 -0.061 0.000 1.114 105 M CB -0.466 32.053 32.600 -0.134 0.000 1.361 105 M HN 0.154 nan 8.290 nan 0.000 0.408 106 R N 0.607 121.077 120.500 -0.049 0.000 2.081 106 R HA -0.180 4.170 4.340 0.017 0.000 0.235 106 R C 2.025 178.303 176.300 -0.036 0.000 1.131 106 R CA 1.715 57.791 56.100 -0.040 0.000 0.960 106 R CB -0.173 30.101 30.300 -0.043 0.000 0.856 106 R HN 0.487 nan 8.270 nan 0.000 0.436 107 Q N 0.127 119.906 119.800 -0.034 0.000 2.135 107 Q HA -0.153 4.197 4.340 0.017 0.000 0.204 107 Q C 2.067 178.048 176.000 -0.033 0.000 0.981 107 Q CA 1.498 57.283 55.803 -0.030 0.000 0.856 107 Q CB -0.027 28.698 28.738 -0.022 0.000 0.902 107 Q HN 0.418 nan 8.270 nan 0.000 0.425 108 L N -1.303 119.904 121.223 -0.027 0.000 2.418 108 L HA 0.103 4.453 4.340 0.017 0.000 0.218 108 L C 1.207 178.025 176.870 -0.088 0.000 1.125 108 L CA 0.485 55.302 54.840 -0.038 0.000 0.835 108 L CB -0.125 41.944 42.059 0.016 0.000 0.953 108 L HN 0.429 nan 8.230 nan 0.000 0.454 109 G N 0.828 109.589 108.800 -0.066 0.000 2.137 109 G HA2 -0.258 3.712 3.960 0.017 0.000 0.237 109 G HA3 -0.258 3.712 3.960 0.017 0.000 0.237 109 G C 0.235 175.097 174.900 -0.062 0.000 1.002 109 G CA -0.341 44.714 45.100 -0.075 0.000 0.702 109 G HN 0.201 nan 8.290 nan 0.000 0.515 110 L N -0.289 120.918 121.223 -0.026 0.000 2.559 110 L HA 0.105 4.455 4.340 0.017 0.000 0.282 110 L C 1.736 178.625 176.870 0.032 0.000 1.232 110 L CA 0.092 54.946 54.840 0.023 0.000 0.885 110 L CB 0.345 42.454 42.059 0.083 0.000 1.131 110 L HN 0.023 nan 8.230 nan 0.000 0.498 111 K N 0.840 121.269 120.400 0.048 0.000 2.323 111 K HA 0.116 4.446 4.320 0.017 0.000 0.197 111 K C 0.631 177.245 176.600 0.023 0.000 1.043 111 K CA 0.399 56.708 56.287 0.035 0.000 0.997 111 K CB 0.405 32.929 32.500 0.041 0.000 0.807 111 K HN 0.697 nan 8.250 nan 0.000 0.497 112 T N -0.843 113.731 114.554 0.034 0.000 2.840 112 T HA 0.417 4.777 4.350 0.017 0.000 0.317 112 T C -2.308 172.540 174.700 0.248 0.000 1.401 112 T CA -0.673 61.478 62.100 0.085 0.000 1.028 112 T CB 1.076 69.941 68.868 -0.005 0.000 1.317 112 T HN 0.062 nan 8.240 nan 0.000 0.495 113 Y N 2.604 123.026 120.300 0.204 0.000 2.386 113 Y HA 0.681 5.241 4.550 0.018 0.000 0.334 113 Y C -0.744 175.345 175.900 0.316 0.000 1.002 113 Y CA -1.073 57.188 58.100 0.268 0.000 1.068 113 Y CB 1.392 39.957 38.460 0.174 0.000 1.203 113 Y HN 0.766 nan 8.280 nan 0.000 0.443 114 R N 7.178 127.521 120.500 -0.262 0.000 2.255 114 R HA 0.557 4.907 4.340 0.017 0.000 0.326 114 R C -1.709 174.182 176.300 -0.681 0.000 0.986 114 R CA -0.398 55.399 56.100 -0.504 0.000 0.847 114 R CB 0.440 30.395 30.300 -0.576 0.000 1.111 114 R HN 0.613 nan 8.270 nan 0.000 0.452 115 F N 0.805 120.384 119.950 -0.619 0.000 2.640 115 F HA 0.679 5.217 4.527 0.018 0.000 0.324 115 F C -0.857 174.853 175.800 -0.149 0.000 1.077 115 F CA -1.158 56.609 58.000 -0.387 0.000 0.965 115 F CB 1.340 40.205 39.000 -0.226 0.000 1.351 115 F HN 0.401 nan 8.300 nan 0.000 0.487 116 S N 0.672 116.428 115.700 0.094 0.000 2.607 116 S HA 0.797 5.277 4.470 0.017 0.000 0.303 116 S C -1.016 173.737 174.600 0.256 0.000 1.086 116 S CA -0.762 57.466 58.200 0.046 0.000 0.995 116 S CB 1.479 64.736 63.200 0.094 0.000 1.084 116 S HN 0.699 nan 8.310 nan 0.000 0.507 117 I N 1.866 122.503 120.570 0.111 0.000 2.359 117 I HA 0.468 4.648 4.170 0.017 0.000 0.294 117 I C 0.451 176.715 176.117 0.244 0.000 0.987 117 I CA -0.858 60.410 61.300 -0.053 0.000 1.225 117 I CB 1.562 39.446 38.000 -0.193 0.000 1.366 117 I HN 0.888 nan 8.210 nan 0.000 0.466 118 A N 6.825 129.872 122.820 0.379 0.000 2.457 118 A HA 0.004 4.334 4.320 0.017 0.000 0.298 118 A C 0.761 178.618 177.584 0.456 0.000 1.288 118 A CA -0.356 51.950 52.037 0.448 0.000 0.956 118 A CB -0.282 19.002 19.000 0.473 0.000 1.135 118 A HN 0.967 nan 8.150 nan 0.000 0.535 119 W N 3.402 124.795 121.300 0.155 0.000 2.321 119 W HA -0.308 4.362 4.660 0.016 0.000 0.306 119 W C 1.843 178.390 176.519 0.047 0.000 1.217 119 W CA 2.079 59.341 57.345 -0.137 0.000 1.257 119 W CB -0.592 28.643 29.460 -0.375 0.000 1.145 119 W HN 0.730 nan 8.180 nan 0.000 0.509 120 A N 0.247 123.259 122.820 0.321 0.000 2.121 120 A HA -0.133 4.197 4.320 0.017 0.000 0.218 120 A C 2.092 179.835 177.584 0.265 0.000 1.154 120 A CA 1.319 53.499 52.037 0.239 0.000 0.679 120 A CB -0.590 18.523 19.000 0.187 0.000 0.795 120 A HN 0.373 nan 8.150 nan 0.000 0.458 121 R N -0.767 119.924 120.500 0.318 0.000 2.161 121 R HA 0.084 4.434 4.340 0.017 0.000 0.213 121 R C 1.406 177.907 176.300 0.336 0.000 1.055 121 R CA 0.747 57.022 56.100 0.291 0.000 0.996 121 R CB -0.049 30.473 30.300 0.370 0.000 0.901 121 R HN 0.441 nan 8.270 nan 0.000 0.456 122 I N 0.282 121.099 120.570 0.413 0.000 2.429 122 I HA -0.046 4.134 4.170 0.017 0.000 0.247 122 I C 0.494 176.834 176.117 0.372 0.000 1.099 122 I CA 1.191 62.740 61.300 0.415 0.000 1.422 122 I CB -0.363 37.944 38.000 0.511 0.000 1.112 122 I HN 0.074 nan 8.210 nan 0.000 0.430 123 Q N 1.835 121.900 119.800 0.442 0.000 2.771 123 Q HA 0.228 4.578 4.340 0.017 0.000 0.247 123 Q C -1.829 174.382 176.000 0.351 0.000 0.986 123 Q CA -1.506 54.529 55.803 0.386 0.000 0.713 123 Q CB 2.091 31.198 28.738 0.616 0.000 1.241 123 Q HN 0.127 nan 8.270 nan 0.000 0.488 124 P HA -0.156 nan 4.420 nan 0.000 0.223 124 P C -0.362 176.991 177.300 0.088 0.000 1.151 124 P CA 1.229 64.421 63.100 0.153 0.000 0.787 124 P CB 0.429 32.179 31.700 0.084 0.000 0.788 125 D N -2.516 117.747 120.400 -0.228 0.000 2.664 125 D HA 0.124 4.774 4.640 0.017 0.000 0.292 125 D C 0.791 176.366 176.300 -1.207 0.000 1.214 125 D CA -0.592 53.130 54.000 -0.464 0.000 0.932 125 D CB -0.058 40.617 40.800 -0.209 0.000 1.420 125 D HN -0.274 nan 8.370 nan 0.000 0.471 126 S N -0.846 114.390 115.700 -0.774 0.000 2.537 126 S HA -0.175 4.305 4.470 0.017 0.000 0.240 126 S C 1.638 175.872 174.600 -0.611 0.000 0.981 126 S CA 1.024 58.768 58.200 -0.761 0.000 0.948 126 S CB -0.981 62.101 63.200 -0.197 0.000 0.759 126 S HN 0.595 nan 8.310 nan 0.000 0.531 127 S N 1.727 117.145 115.700 -0.471 0.000 2.481 127 S HA 0.022 4.502 4.470 0.017 0.000 0.231 127 S C 1.064 175.482 174.600 -0.303 0.000 0.996 127 S CA 0.468 58.495 58.200 -0.288 0.000 0.942 127 S CB -0.637 62.450 63.200 -0.188 0.000 0.768 127 S HN 0.633 nan 8.310 nan 0.000 0.520 128 R N -0.223 119.978 120.500 -0.498 0.000 3.994 128 R HA -0.129 4.221 4.340 0.017 0.000 0.403 128 R C -0.477 175.771 176.300 -0.086 0.000 1.126 128 R CA 1.138 57.046 56.100 -0.321 0.000 1.143 128 R CB -1.906 28.290 30.300 -0.174 0.000 1.695 128 R HN 0.572 nan 8.270 nan 0.000 0.555 129 Q N 1.037 120.779 119.800 -0.097 0.000 2.352 129 Q HA 0.156 4.506 4.340 0.017 0.000 0.260 129 Q C 0.519 176.547 176.000 0.047 0.000 0.976 129 Q CA 0.104 55.899 55.803 -0.014 0.000 0.881 129 Q CB 0.660 29.381 28.738 -0.027 0.000 1.235 129 Q HN 0.091 nan 8.270 nan 0.000 0.419 130 I N 2.499 123.121 120.570 0.087 0.000 2.496 130 I HA -0.002 4.178 4.170 0.017 0.000 0.285 130 I C 0.509 176.699 176.117 0.120 0.000 1.080 130 I CA 0.000 61.382 61.300 0.136 0.000 1.404 130 I CB 0.057 38.142 38.000 0.142 0.000 1.403 130 I HN 0.553 nan 8.210 nan 0.000 0.539 131 N N 5.664 124.455 118.700 0.150 0.000 2.420 131 N HA 0.078 4.828 4.740 0.017 0.000 0.249 131 N C 1.016 176.617 175.510 0.152 0.000 1.033 131 N CA -0.357 52.772 53.050 0.131 0.000 0.944 131 N CB 0.820 39.389 38.487 0.138 0.000 1.113 131 N HN 0.317 nan 8.380 nan 0.000 0.502 132 Q N 2.550 122.422 119.800 0.121 0.000 2.170 132 Q HA -0.125 4.225 4.340 0.017 0.000 0.203 132 Q C 1.280 177.361 176.000 0.135 0.000 0.976 132 Q CA 1.326 57.203 55.803 0.123 0.000 0.858 132 Q CB -0.043 28.750 28.738 0.091 0.000 0.907 132 Q HN 0.654 nan 8.270 nan 0.000 0.433 133 R N -0.228 120.349 120.500 0.128 0.000 2.075 133 R HA -0.067 4.283 4.340 0.017 0.000 0.232 133 R C 2.375 178.796 176.300 0.202 0.000 1.126 133 R CA 1.166 57.350 56.100 0.140 0.000 0.963 133 R CB -0.474 29.898 30.300 0.121 0.000 0.858 133 R HN 0.334 nan 8.270 nan 0.000 0.435 134 G N 1.212 110.147 108.800 0.225 0.000 2.418 134 G HA2 -0.247 3.723 3.960 0.017 0.000 0.217 134 G HA3 -0.247 3.723 3.960 0.017 0.000 0.217 134 G C 1.308 176.456 174.900 0.414 0.000 1.158 134 G CA 0.291 45.582 45.100 0.318 0.000 0.771 134 G HN 0.165 nan 8.290 nan 0.000 0.545 135 L N 1.020 122.454 121.223 0.351 0.000 2.093 135 L HA 0.027 4.377 4.340 0.017 0.000 0.208 135 L C 2.160 179.189 176.870 0.264 0.000 1.085 135 L CA 2.408 57.464 54.840 0.360 0.000 0.755 135 L CB -0.631 41.584 42.059 0.261 0.000 0.904 135 L HN 0.285 nan 8.230 nan 0.000 0.435 136 D N -1.521 118.988 120.400 0.182 0.000 2.144 136 D HA -0.295 4.355 4.640 0.017 0.000 0.199 136 D C 2.037 178.343 176.300 0.010 0.000 0.984 136 D CA 1.167 55.224 54.000 0.094 0.000 0.834 136 D CB -0.217 40.631 40.800 0.081 0.000 0.955 136 D HN 0.386 nan 8.370 nan 0.000 0.465 137 F N 0.128 119.987 119.950 -0.152 0.000 2.069 137 F HA -0.220 4.317 4.527 0.016 0.000 0.298 137 F C 1.579 177.084 175.800 -0.492 0.000 1.113 137 F CA 1.474 59.205 58.000 -0.449 0.000 1.214 137 F CB -0.837 37.849 39.000 -0.524 0.000 0.978 137 F HN 0.020 nan 8.300 nan 0.000 0.474 138 Y N 0.339 120.476 120.300 -0.272 0.000 2.293 138 Y HA -0.124 4.437 4.550 0.018 0.000 0.291 138 Y C 2.750 178.492 175.900 -0.264 0.000 1.137 138 Y CA 1.639 59.530 58.100 -0.348 0.000 1.202 138 Y CB -0.891 37.597 38.460 0.046 0.000 0.990 138 Y HN 0.091 nan 8.280 nan 0.000 0.537 139 R N 0.648 121.131 120.500 -0.027 0.000 2.066 139 R HA -0.139 4.211 4.340 0.017 0.000 0.232 139 R C 2.237 178.476 176.300 -0.102 0.000 1.131 139 R CA 1.449 57.545 56.100 -0.007 0.000 0.955 139 R CB -0.105 30.216 30.300 0.036 0.000 0.851 139 R HN 0.233 nan 8.270 nan 0.000 0.432 140 R N 0.201 120.573 120.500 -0.213 0.000 2.081 140 R HA -0.137 4.213 4.340 0.017 0.000 0.235 140 R C 2.364 178.504 176.300 -0.267 0.000 1.131 140 R CA 1.323 57.299 56.100 -0.207 0.000 0.960 140 R CB -0.467 29.690 30.300 -0.238 0.000 0.856 140 R HN 0.207 nan 8.270 nan 0.000 0.436 141 L N 0.703 121.572 121.223 -0.589 0.000 1.994 141 L HA -0.156 4.194 4.340 0.017 0.000 0.208 141 L C 2.086 178.791 176.870 -0.276 0.000 1.071 141 L CA 1.635 56.150 54.840 -0.542 0.000 0.745 141 L CB -0.404 41.101 42.059 -0.923 0.000 0.892 141 L HN -0.102 nan 8.230 nan 0.000 0.431 142 V N -0.137 119.648 119.914 -0.215 0.000 2.343 142 V HA -0.296 3.834 4.120 0.017 0.000 0.247 142 V C 2.530 178.646 176.094 0.037 0.000 1.051 142 V CA 2.104 64.368 62.300 -0.060 0.000 1.036 142 V CB -0.692 31.165 31.823 0.056 0.000 0.654 142 V HN 0.520 nan 8.190 nan 0.000 0.451 143 E N 0.174 120.401 120.200 0.044 0.000 2.110 143 E HA -0.154 4.206 4.350 0.017 0.000 0.193 143 E C 2.320 178.958 176.600 0.064 0.000 0.988 143 E CA 1.190 57.644 56.400 0.090 0.000 0.804 143 E CB -0.459 29.269 29.700 0.046 0.000 0.745 143 E HN 0.660 nan 8.360 nan 0.000 0.458 144 G N 1.056 109.864 108.800 0.013 0.000 2.408 144 G HA2 -0.214 3.756 3.960 0.017 0.000 0.217 144 G HA3 -0.214 3.756 3.960 0.017 0.000 0.217 144 G C 1.564 176.453 174.900 -0.019 0.000 1.150 144 G CA 0.358 45.461 45.100 0.004 0.000 0.776 144 G HN 0.074 nan 8.290 nan 0.000 0.542 145 L N -0.403 120.787 121.223 -0.055 0.000 2.017 145 L HA -0.069 4.281 4.340 0.017 0.000 0.208 145 L C 2.775 179.591 176.870 -0.089 0.000 1.073 145 L CA 1.039 55.824 54.840 -0.093 0.000 0.745 145 L CB -0.529 41.453 42.059 -0.129 0.000 0.894 145 L HN 0.198 nan 8.230 nan 0.000 0.432 146 H N -0.164 118.917 119.070 0.019 0.000 2.387 146 H HA -0.166 4.399 4.556 0.016 0.000 0.299 146 H C 2.152 177.486 175.328 0.010 0.000 1.090 146 H CA 1.384 57.444 56.048 0.019 0.000 1.332 146 H CB 0.055 29.829 29.762 0.020 0.000 1.386 146 H HN 0.101 nan 8.280 nan 0.000 0.516 147 K N 1.553 122.022 120.400 0.115 0.000 2.209 147 K HA -0.088 4.242 4.320 0.017 0.000 0.204 147 K C 1.456 178.075 176.600 0.032 0.000 1.048 147 K CA 1.014 57.336 56.287 0.059 0.000 0.940 147 K CB 0.114 32.633 32.500 0.032 0.000 0.729 147 K HN 0.165 nan 8.250 nan 0.000 0.451 148 R N 0.405 120.917 120.500 0.019 0.000 2.507 148 R HA 0.109 4.459 4.340 0.017 0.000 0.298 148 R C -0.615 175.691 176.300 0.010 0.000 0.999 148 R CA 0.275 56.376 56.100 0.001 0.000 1.082 148 R CB 0.344 30.631 30.300 -0.023 0.000 1.246 148 R HN 0.136 nan 8.270 nan 0.000 0.553 149 D N 1.142 121.563 120.400 0.035 0.000 2.723 149 D HA -0.185 4.465 4.640 0.017 0.000 0.236 149 D C -0.626 175.690 176.300 0.026 0.000 1.138 149 D CA 1.174 55.203 54.000 0.047 0.000 0.676 149 D CB -1.021 39.803 40.800 0.039 0.000 1.069 149 D HN 0.367 nan 8.370 nan 0.000 0.430 150 I N 0.691 121.259 120.570 -0.003 0.000 2.362 150 I HA 0.224 4.404 4.170 0.017 0.000 0.289 150 I C 0.809 176.893 176.117 -0.056 0.000 0.994 150 I CA -0.809 60.489 61.300 -0.004 0.000 1.158 150 I CB 1.476 39.480 38.000 0.007 0.000 1.315 150 I HN -0.187 nan 8.210 nan 0.000 0.451 151 L N 8.232 129.447 121.223 -0.012 0.000 2.361 151 L HA 0.298 4.648 4.340 0.017 0.000 0.278 151 L C -2.278 174.584 176.870 -0.012 0.000 1.113 151 L CA -1.593 53.225 54.840 -0.036 0.000 0.849 151 L CB 0.276 42.342 42.059 0.011 0.000 1.155 151 L HN 0.210 nan 8.230 nan 0.000 0.452 152 P HA 0.207 nan 4.420 nan 0.000 0.280 152 P C -0.792 176.439 177.300 -0.116 0.000 1.244 152 P CA -0.286 62.832 63.100 0.030 0.000 0.784 152 P CB 0.975 32.701 31.700 0.043 0.000 0.913 153 M N 2.994 122.474 119.600 -0.201 0.000 2.142 153 M HA 0.681 5.171 4.480 0.017 0.000 0.299 153 M C -1.514 174.307 176.300 -0.798 0.000 0.960 153 M CA -0.635 54.398 55.300 -0.444 0.000 0.920 153 M CB 1.445 33.781 32.600 -0.440 0.000 1.541 153 M HN 0.329 nan 8.290 nan 0.000 0.429 154 A N 3.468 125.725 122.820 -0.938 0.000 2.318 154 A HA 0.737 5.067 4.320 0.017 0.000 0.324 154 A C -0.565 176.660 177.584 -0.597 0.000 1.170 154 A CA -0.532 50.785 52.037 -1.201 0.000 0.810 154 A CB 1.045 19.284 19.000 -1.270 0.000 1.198 154 A HN 0.747 nan 8.150 nan 0.000 0.484 155 T N 3.770 118.043 114.554 -0.469 0.000 2.744 155 T HA 0.334 4.694 4.350 0.017 0.000 0.291 155 T C 1.347 176.036 174.700 -0.019 0.000 0.957 155 T CA -0.181 61.828 62.100 -0.152 0.000 1.002 155 T CB 0.667 69.495 68.868 -0.067 0.000 0.919 155 T HN 0.489 nan 8.240 nan 0.000 0.468 156 L N 2.245 123.529 121.223 0.101 0.000 2.109 156 L HA 0.102 4.452 4.340 0.017 0.000 0.207 156 L C 0.337 177.498 176.870 0.486 0.000 1.086 156 L CA 1.056 56.017 54.840 0.202 0.000 0.760 156 L CB 0.017 42.106 42.059 0.050 0.000 0.910 156 L HN 0.602 nan 8.230 nan 0.000 0.437 157 Y N -0.683 119.768 120.300 0.252 0.000 2.363 157 Y HA 0.293 4.853 4.550 0.017 0.000 0.325 157 Y C -0.224 175.794 175.900 0.197 0.000 0.984 157 Y CA -0.957 57.305 58.100 0.270 0.000 1.248 157 Y CB 0.362 38.821 38.460 -0.001 0.000 1.116 157 Y HN -0.022 nan 8.280 nan 0.000 0.470 158 H N 6.933 125.841 119.070 -0.270 0.000 2.474 158 H HA 0.141 4.707 4.556 0.018 0.000 0.250 158 H C -0.545 174.508 175.328 -0.458 0.000 1.307 158 H CA -0.011 55.793 56.048 -0.407 0.000 1.058 158 H CB -0.124 29.475 29.762 -0.271 0.000 1.693 158 H HN 0.988 nan 8.280 nan 0.000 0.552 159 W N -0.201 120.611 121.300 -0.812 0.000 1.131 159 W HA -0.234 4.436 4.660 0.016 0.000 0.231 159 W C 0.109 176.568 176.519 -0.099 0.000 0.958 159 W CA 0.794 57.843 57.345 -0.493 0.000 0.376 159 W CB -2.135 27.128 29.460 -0.330 0.000 1.959 159 W HN 0.510 nan 8.180 nan 0.000 1.226 160 D N 1.518 122.010 120.400 0.153 0.000 2.713 160 D HA 0.392 5.042 4.640 0.017 0.000 0.229 160 D C 0.343 176.831 176.300 0.314 0.000 1.136 160 D CA -0.225 53.967 54.000 0.320 0.000 1.010 160 D CB -0.564 40.433 40.800 0.329 0.000 1.084 160 D HN 0.086 nan 8.370 nan 0.000 0.495 161 L N 1.029 122.484 121.223 0.385 0.000 2.490 161 L HA 0.237 4.587 4.340 0.017 0.000 0.274 161 L C -2.384 174.398 176.870 -0.146 0.000 1.201 161 L CA -1.198 53.779 54.840 0.228 0.000 0.869 161 L CB 0.297 42.451 42.059 0.159 0.000 1.123 161 L HN 0.022 nan 8.230 nan 0.000 0.484 162 P HA 0.044 nan 4.420 nan 0.000 0.268 162 P C -0.385 176.634 177.300 -0.469 0.000 1.205 162 P CA -0.124 62.683 63.100 -0.490 0.000 0.771 162 P CB 0.716 31.880 31.700 -0.892 0.000 0.858 163 Q N 3.898 123.588 119.800 -0.184 0.000 2.226 163 Q HA -0.157 4.193 4.340 0.017 0.000 0.204 163 Q C 1.525 177.446 176.000 -0.132 0.000 0.975 163 Q CA 1.821 57.547 55.803 -0.129 0.000 0.866 163 Q CB -0.633 28.102 28.738 -0.005 0.000 0.915 163 Q HN 0.672 nan 8.270 nan 0.000 0.440 164 W N -1.188 120.011 121.300 -0.167 0.000 2.402 164 W HA -0.052 4.619 4.660 0.018 0.000 0.286 164 W C 1.130 177.526 176.519 -0.206 0.000 1.221 164 W CA 0.934 58.184 57.345 -0.157 0.000 1.257 164 W CB -0.734 28.646 29.460 -0.134 0.000 1.120 164 W HN -0.004 nan 8.180 nan 0.000 0.551 165 V N 1.679 120.951 119.914 -1.071 0.000 2.453 165 V HA -0.273 3.857 4.120 0.017 0.000 0.247 165 V C 2.554 178.306 176.094 -0.570 0.000 1.048 165 V CA 2.492 64.149 62.300 -1.073 0.000 1.049 165 V CB -0.986 29.931 31.823 -1.511 0.000 0.672 165 V HN 0.074 nan 8.190 nan 0.000 0.457 166 E N 0.817 120.735 120.200 -0.470 0.000 2.110 166 E HA -0.230 4.130 4.350 0.017 0.000 0.193 166 E C 1.760 178.254 176.600 -0.176 0.000 0.988 166 E CA 1.497 57.720 56.400 -0.295 0.000 0.804 166 E CB -0.326 29.236 29.700 -0.229 0.000 0.745 166 E HN 0.550 nan 8.360 nan 0.000 0.458 167 D N 0.415 120.741 120.400 -0.124 0.000 2.263 167 D HA -0.133 4.517 4.640 0.017 0.000 0.208 167 D C 0.629 176.909 176.300 -0.034 0.000 0.971 167 D CA 0.899 54.872 54.000 -0.044 0.000 0.867 167 D CB -0.040 40.771 40.800 0.020 0.000 0.929 167 D HN 0.423 nan 8.370 nan 0.000 0.492 168 E N -0.874 119.288 120.200 -0.063 0.000 2.437 168 E HA 0.325 4.685 4.350 0.017 0.000 0.195 168 E C 1.008 177.559 176.600 -0.082 0.000 1.029 168 E CA 0.013 56.389 56.400 -0.040 0.000 0.948 168 E CB 0.659 30.366 29.700 0.012 0.000 1.082 168 E HN 0.249 nan 8.360 nan 0.000 0.456 169 G N 0.284 109.026 108.800 -0.098 0.000 2.278 169 G HA2 -0.240 3.730 3.960 0.017 0.000 0.210 169 G HA3 -0.240 3.730 3.960 0.017 0.000 0.210 169 G C 0.788 175.615 174.900 -0.122 0.000 1.000 169 G CA -0.345 44.705 45.100 -0.083 0.000 0.635 169 G HN 0.744 nan 8.290 nan 0.000 0.495 170 G N -0.487 108.158 108.800 -0.260 0.000 2.575 170 G HA2 -0.258 3.712 3.960 0.017 0.000 0.267 170 G HA3 -0.258 3.712 3.960 0.017 0.000 0.267 170 G C 0.717 175.398 174.900 -0.364 0.000 1.264 170 G CA 0.788 45.649 45.100 -0.398 0.000 0.935 170 G HN 1.103 nan 8.290 nan 0.000 0.568 171 W N 0.387 121.681 121.300 -0.010 0.000 2.721 171 W HA 0.296 4.967 4.660 0.019 0.000 0.245 171 W C 2.478 178.972 176.519 -0.041 0.000 1.276 171 W CA 0.203 57.509 57.345 -0.066 0.000 1.342 171 W CB -0.196 29.181 29.460 -0.139 0.000 1.135 171 W HN 0.319 nan 8.180 nan 0.000 0.654 172 L N -0.294 120.998 121.223 0.115 0.000 2.313 172 L HA -0.022 4.328 4.340 0.017 0.000 0.214 172 L C 1.548 178.515 176.870 0.161 0.000 1.119 172 L CA 0.484 55.364 54.840 0.067 0.000 0.809 172 L CB -0.490 41.588 42.059 0.032 0.000 0.933 172 L HN -0.243 nan 8.230 nan 0.000 0.449 173 S N -0.304 115.418 115.700 0.037 0.000 2.475 173 S HA 0.144 4.624 4.470 0.017 0.000 0.281 173 S C 1.170 175.553 174.600 -0.362 0.000 1.198 173 S CA -0.643 57.508 58.200 -0.081 0.000 1.063 173 S CB 1.316 64.466 63.200 -0.082 0.000 0.972 173 S HN 0.194 nan 8.310 nan 0.000 0.486 174 R N 2.918 123.090 120.500 -0.546 0.000 2.127 174 R HA -0.075 4.275 4.340 0.017 0.000 0.238 174 R C 1.169 177.319 176.300 -0.251 0.000 1.134 174 R CA 1.391 57.071 56.100 -0.700 0.000 0.975 174 R CB -0.129 30.023 30.300 -0.248 0.000 0.865 174 R HN 0.667 nan 8.270 nan 0.000 0.447 175 E N 0.232 120.354 120.200 -0.129 0.000 2.265 175 E HA -0.101 4.259 4.350 0.017 0.000 0.196 175 E C 1.768 178.361 176.600 -0.012 0.000 0.996 175 E CA 0.878 57.257 56.400 -0.035 0.000 0.832 175 E CB 0.015 29.710 29.700 -0.009 0.000 0.756 175 E HN 0.286 nan 8.360 nan 0.000 0.491 176 S N 0.493 116.146 115.700 -0.078 0.000 2.447 176 S HA -0.085 4.395 4.470 0.017 0.000 0.233 176 S C 1.947 176.631 174.600 0.140 0.000 1.006 176 S CA 0.753 58.895 58.200 -0.097 0.000 0.957 176 S CB 0.025 62.999 63.200 -0.375 0.000 0.773 176 S HN 0.385 nan 8.310 nan 0.000 0.507 177 A N 1.092 124.019 122.820 0.179 0.000 1.930 177 A HA -0.024 4.306 4.320 0.017 0.000 0.217 177 A C 2.294 180.040 177.584 0.271 0.000 1.175 177 A CA 1.608 53.820 52.037 0.291 0.000 0.627 177 A CB -0.641 18.459 19.000 0.167 0.000 0.815 177 A HN 0.437 nan 8.150 nan 0.000 0.443 178 S N -0.592 115.213 115.700 0.175 0.000 2.387 178 S HA -0.071 4.409 4.470 0.017 0.000 0.226 178 S C 2.141 176.868 174.600 0.212 0.000 1.026 178 S CA 0.711 59.004 58.200 0.155 0.000 0.972 178 S CB -0.230 63.033 63.200 0.104 0.000 0.814 178 S HN 0.482 nan 8.310 nan 0.000 0.477 179 R N 0.700 121.360 120.500 0.267 0.000 2.081 179 R HA 0.026 4.376 4.340 0.017 0.000 0.235 179 R C 1.876 178.482 176.300 0.511 0.000 1.131 179 R CA 0.979 57.320 56.100 0.402 0.000 0.960 179 R CB -1.179 29.329 30.300 0.346 0.000 0.856 179 R HN 0.471 nan 8.270 nan 0.000 0.436 180 F N 1.537 121.683 119.950 0.326 0.000 2.171 180 F HA -0.103 4.434 4.527 0.016 0.000 0.300 180 F C 2.192 178.013 175.800 0.035 0.000 1.090 180 F CA 1.130 59.201 58.000 0.119 0.000 1.293 180 F CB -0.344 38.816 39.000 0.266 0.000 1.013 180 F HN 0.038 nan 8.300 nan 0.000 0.486 181 A N -0.102 122.758 122.820 0.067 0.000 1.930 181 A HA -0.168 4.162 4.320 0.017 0.000 0.217 181 A C 2.108 179.646 177.584 -0.076 0.000 1.175 181 A CA 1.745 53.737 52.037 -0.074 0.000 0.627 181 A CB -0.758 18.262 19.000 0.034 0.000 0.815 181 A HN 0.527 nan 8.150 nan 0.000 0.443 182 E N -1.556 118.669 120.200 0.042 0.000 2.072 182 E HA -0.185 4.175 4.350 0.017 0.000 0.191 182 E C 1.872 178.527 176.600 0.092 0.000 0.985 182 E CA 1.372 57.823 56.400 0.084 0.000 0.801 182 E CB -0.331 29.466 29.700 0.161 0.000 0.750 182 E HN 0.796 nan 8.360 nan 0.000 0.452 183 Y N 1.801 122.029 120.300 -0.120 0.000 2.145 183 Y HA -0.210 4.350 4.550 0.016 0.000 0.286 183 Y C 2.240 177.914 175.900 -0.377 0.000 1.145 183 Y CA 1.794 59.725 58.100 -0.281 0.000 1.148 183 Y CB -0.721 37.246 38.460 -0.823 0.000 0.981 183 Y HN -0.124 nan 8.280 nan 0.000 0.507 184 T N -0.449 113.641 114.554 -0.773 0.000 2.708 184 T HA -0.249 4.111 4.350 0.017 0.000 0.266 184 T C 1.583 175.987 174.700 -0.494 0.000 1.037 184 T CA 1.952 63.552 62.100 -0.833 0.000 1.146 184 T CB -0.660 67.729 68.868 -0.798 0.000 0.865 184 T HN 0.672 nan 8.240 nan 0.000 0.435 185 H N 1.220 120.080 119.070 -0.350 0.000 2.319 185 H HA -0.008 4.557 4.556 0.016 0.000 0.299 185 H C 2.241 177.456 175.328 -0.190 0.000 1.092 185 H CA 1.754 57.660 56.048 -0.236 0.000 1.302 185 H CB -0.410 29.267 29.762 -0.141 0.000 1.373 185 H HN 0.314 nan 8.280 nan 0.000 0.497 186 A N 0.946 123.766 122.820 0.001 0.000 1.883 186 A HA -0.137 4.193 4.320 0.017 0.000 0.217 186 A C 2.406 179.950 177.584 -0.066 0.000 1.186 186 A CA 1.555 53.609 52.037 0.028 0.000 0.624 186 A CB -0.729 18.347 19.000 0.125 0.000 0.822 186 A HN 0.459 nan 8.150 nan 0.000 0.444 187 L N -0.232 120.896 121.223 -0.159 0.000 2.056 187 L HA -0.107 4.243 4.340 0.017 0.000 0.207 187 L C 2.613 179.420 176.870 -0.104 0.000 1.078 187 L CA 1.495 56.286 54.840 -0.081 0.000 0.749 187 L CB -1.066 40.903 42.059 -0.151 0.000 0.901 187 L HN 0.275 nan 8.230 nan 0.000 0.433 188 V N -0.114 119.537 119.914 -0.439 0.000 2.548 188 V HA -0.160 3.970 4.120 0.017 0.000 0.249 188 V C 2.744 178.666 176.094 -0.286 0.000 1.055 188 V CA 1.278 63.264 62.300 -0.524 0.000 1.065 188 V CB -0.793 30.601 31.823 -0.715 0.000 0.681 188 V HN 0.439 nan 8.190 nan 0.000 0.462 189 A N -0.086 122.538 122.820 -0.327 0.000 1.969 189 A HA 0.018 4.348 4.320 0.017 0.000 0.218 189 A C 2.340 179.875 177.584 -0.082 0.000 1.169 189 A CA 1.826 53.713 52.037 -0.250 0.000 0.635 189 A CB -0.461 18.358 19.000 -0.302 0.000 0.810 189 A HN 0.537 nan 8.150 nan 0.000 0.445 190 A N -1.072 121.737 122.820 -0.018 0.000 1.935 190 A HA 0.358 4.688 4.320 0.017 0.000 0.214 190 A C 1.620 179.271 177.584 0.112 0.000 1.178 190 A CA 1.184 53.257 52.037 0.060 0.000 0.640 190 A CB -0.131 18.927 19.000 0.097 0.000 0.825 190 A HN 0.435 nan 8.150 nan 0.000 0.447 191 L N -1.661 119.676 121.223 0.190 0.000 3.298 191 L HA 0.249 4.599 4.340 0.017 0.000 0.296 191 L C 2.075 179.186 176.870 0.401 0.000 1.237 191 L CA 0.175 55.178 54.840 0.272 0.000 1.038 191 L CB 0.257 42.499 42.059 0.305 0.000 1.423 191 L HN 0.375 nan 8.230 nan 0.000 0.605 192 G N 1.708 110.701 108.800 0.320 0.000 2.649 192 G HA2 -0.362 3.608 3.960 0.017 0.000 0.220 192 G HA3 -0.362 3.608 3.960 0.017 0.000 0.220 192 G C 1.045 176.155 174.900 0.349 0.000 1.189 192 G CA 1.614 46.912 45.100 0.329 0.000 0.777 192 G HN 0.594 nan 8.290 nan 0.000 0.602 193 D N -0.485 120.020 120.400 0.176 0.000 2.319 193 D HA 0.059 4.709 4.640 0.017 0.000 0.230 193 D C 1.685 178.065 176.300 0.134 0.000 1.094 193 D CA 0.280 54.362 54.000 0.138 0.000 0.856 193 D CB 0.091 40.924 40.800 0.055 0.000 0.915 193 D HN 0.285 nan 8.370 nan 0.000 0.517 194 Q N -0.164 119.750 119.800 0.189 0.000 2.280 194 Q HA 0.338 4.688 4.340 0.017 0.000 0.228 194 Q C 0.326 176.508 176.000 0.304 0.000 0.857 194 Q CA 0.051 55.976 55.803 0.203 0.000 0.939 194 Q CB 1.708 30.552 28.738 0.176 0.000 1.114 194 Q HN 0.401 nan 8.270 nan 0.000 0.514 195 I N 3.630 124.316 120.570 0.194 0.000 2.437 195 I HA 0.156 4.336 4.170 0.017 0.000 0.279 195 I C -1.651 174.484 176.117 0.031 0.000 1.028 195 I CA -1.699 59.562 61.300 -0.065 0.000 1.142 195 I CB 2.276 39.893 38.000 -0.640 0.000 1.266 195 I HN -0.183 nan 8.210 nan 0.000 0.461 196 P HA -0.035 nan 4.420 nan 0.000 0.223 196 P C 0.142 177.504 177.300 0.103 0.000 1.151 196 P CA 0.999 64.177 63.100 0.128 0.000 0.787 196 P CB 0.734 32.494 31.700 0.100 0.000 0.788 197 L N -0.736 120.438 121.223 -0.082 0.000 2.404 197 L HA 0.424 4.774 4.340 0.017 0.000 0.272 197 L C -0.959 175.815 176.870 -0.162 0.000 0.980 197 L CA -0.804 53.980 54.840 -0.093 0.000 0.836 197 L CB 1.485 43.310 42.059 -0.390 0.000 1.238 197 L HN -0.157 nan 8.230 nan 0.000 0.408 198 W N 3.081 124.375 121.300 -0.011 0.000 2.666 198 W HA 0.695 5.364 4.660 0.016 0.000 0.334 198 W C -0.679 175.767 176.519 -0.121 0.000 1.051 198 W CA -0.649 56.614 57.345 -0.137 0.000 1.224 198 W CB 2.002 31.308 29.460 -0.257 0.000 1.405 198 W HN -0.010 nan 8.180 nan 0.000 0.513 199 V N 2.577 122.546 119.914 0.093 0.000 2.487 199 V HA 0.224 4.354 4.120 0.017 0.000 0.298 199 V C 0.821 176.946 176.094 0.052 0.000 1.028 199 V CA -0.455 61.853 62.300 0.013 0.000 0.860 199 V CB 1.467 33.278 31.823 -0.020 0.000 0.991 199 V HN 0.818 nan 8.190 nan 0.000 0.427 200 T N 1.391 115.990 114.554 0.075 0.000 2.623 200 T HA 0.009 4.369 4.350 0.017 0.000 0.254 200 T C 0.698 175.483 174.700 0.141 0.000 1.075 200 T CA 0.874 63.100 62.100 0.211 0.000 1.177 200 T CB -0.100 68.992 68.868 0.373 0.000 0.869 200 T HN 0.590 nan 8.240 nan 0.000 0.403 201 H N 1.395 120.512 119.070 0.078 0.000 2.573 201 H HA 0.587 5.154 4.556 0.018 0.000 0.351 201 H C -0.862 174.411 175.328 -0.091 0.000 1.163 201 H CA -0.709 55.333 56.048 -0.011 0.000 1.205 201 H CB 1.629 31.259 29.762 -0.219 0.000 1.605 201 H HN 0.338 nan 8.280 nan 0.000 0.525 202 N N 1.459 120.183 118.700 0.039 0.000 2.446 202 N HA 0.042 4.792 4.740 0.017 0.000 0.265 202 N C -0.982 174.503 175.510 -0.041 0.000 0.975 202 N CA -0.352 52.593 53.050 -0.175 0.000 0.928 202 N CB 0.640 38.741 38.487 -0.644 0.000 1.160 202 N HN 0.586 nan 8.380 nan 0.000 0.495 203 E N 2.102 122.214 120.200 -0.146 0.000 2.197 203 E HA -0.173 4.187 4.350 0.017 0.000 0.184 203 E C -1.736 174.709 176.600 -0.258 0.000 1.439 203 E CA 0.113 56.413 56.400 -0.168 0.000 0.688 203 E CB -0.572 29.152 29.700 0.039 0.000 1.090 203 E HN 0.674 nan 8.360 nan 0.000 0.341 204 P HA -0.221 nan 4.420 nan 0.000 0.219 204 P C 1.317 178.254 177.300 -0.605 0.000 1.146 204 P CA 1.110 63.744 63.100 -0.776 0.000 0.808 204 P CB 0.109 30.994 31.700 -1.359 0.000 0.779 205 M N 0.037 119.303 119.600 -0.556 0.000 2.159 205 M HA -0.084 4.406 4.480 0.017 0.000 0.263 205 M C 1.866 178.097 176.300 -0.115 0.000 1.063 205 M CA 1.632 56.871 55.300 -0.102 0.000 1.110 205 M CB -1.160 31.366 32.600 -0.123 0.000 1.374 205 M HN -0.295 nan 8.290 nan 0.000 0.411 206 V N -0.732 119.054 119.914 -0.212 0.000 2.453 206 V HA -0.218 3.912 4.120 0.017 0.000 0.247 206 V C 2.179 178.063 176.094 -0.349 0.000 1.048 206 V CA 2.108 64.256 62.300 -0.254 0.000 1.049 206 V CB -1.268 30.393 31.823 -0.270 0.000 0.672 206 V HN 0.505 nan 8.190 nan 0.000 0.457 207 T N 0.174 114.477 114.554 -0.418 0.000 2.720 207 T HA -0.173 4.187 4.350 0.017 0.000 0.268 207 T C 1.950 176.614 174.700 -0.061 0.000 1.037 207 T CA 1.722 63.617 62.100 -0.340 0.000 1.144 207 T CB -0.191 68.499 68.868 -0.296 0.000 0.864 207 T HN 0.275 nan 8.240 nan 0.000 0.444 208 V N 0.099 119.991 119.914 -0.036 0.000 2.244 208 V HA -0.127 4.003 4.120 0.017 0.000 0.244 208 V C 2.079 178.293 176.094 0.199 0.000 1.042 208 V CA 1.391 63.744 62.300 0.088 0.000 1.006 208 V CB -0.544 31.332 31.823 0.089 0.000 0.641 208 V HN 0.637 nan 8.190 nan 0.000 0.446 209 W N 0.412 121.664 121.300 -0.080 0.000 2.378 209 W HA -0.139 4.530 4.660 0.015 0.000 0.313 209 W C 2.522 178.973 176.519 -0.114 0.000 1.197 209 W CA 2.008 59.280 57.345 -0.122 0.000 1.304 209 W CB -0.226 29.102 29.460 -0.221 0.000 1.148 209 W HN 0.293 nan 8.180 nan 0.000 0.494 210 A N 0.095 122.859 122.820 -0.093 0.000 1.968 210 A HA 0.010 4.340 4.320 0.017 0.000 0.217 210 A C 2.160 179.574 177.584 -0.283 0.000 1.169 210 A CA 1.835 53.658 52.037 -0.357 0.000 0.638 210 A CB -1.301 17.155 19.000 -0.906 0.000 0.812 210 A HN 0.316 nan 8.150 nan 0.000 0.446 211 G N -2.993 105.688 108.800 -0.198 0.000 2.603 211 G HA2 0.158 4.128 3.960 0.017 0.000 0.214 211 G HA3 0.158 4.128 3.960 0.017 0.000 0.214 211 G C 1.127 175.765 174.900 -0.437 0.000 1.140 211 G CA 0.845 45.775 45.100 -0.283 0.000 0.800 211 G HN 0.529 nan 8.290 nan 0.000 0.533 212 Y N -2.032 118.180 120.300 -0.147 0.000 2.494 212 Y HA 0.331 4.892 4.550 0.019 0.000 0.271 212 Y C 2.412 178.174 175.900 -0.230 0.000 1.113 212 Y CA -0.274 57.732 58.100 -0.156 0.000 1.240 212 Y CB 0.301 38.681 38.460 -0.133 0.000 1.268 212 Y HN 0.159 nan 8.280 nan 0.000 0.510 213 H N -0.981 117.932 119.070 -0.261 0.000 2.344 213 H HA 0.040 4.605 4.556 0.016 0.000 0.307 213 H C 1.369 176.440 175.328 -0.428 0.000 1.057 213 H CA 1.477 57.225 56.048 -0.500 0.000 1.373 213 H CB 0.459 29.515 29.762 -1.176 0.000 1.421 213 H HN 0.164 nan 8.280 nan 0.000 0.532 214 M N -0.892 118.545 119.600 -0.272 0.000 2.461 214 M HA 0.206 4.696 4.480 0.017 0.000 0.255 214 M C 1.405 177.634 176.300 -0.118 0.000 1.137 214 M CA 0.617 55.809 55.300 -0.179 0.000 1.086 214 M CB -0.274 32.240 32.600 -0.142 0.000 1.356 214 M HN 0.396 nan 8.290 nan 0.000 0.487 215 G N 1.445 110.161 108.800 -0.140 0.000 2.179 215 G HA2 -0.263 3.707 3.960 0.017 0.000 0.257 215 G HA3 -0.263 3.707 3.960 0.017 0.000 0.257 215 G C 0.952 175.873 174.900 0.034 0.000 1.010 215 G CA 0.593 45.641 45.100 -0.086 0.000 0.736 215 G HN 0.475 nan 8.290 nan 0.000 0.513 216 L N -1.473 119.739 121.223 -0.019 0.000 2.179 216 L HA 0.330 4.680 4.340 0.017 0.000 0.208 216 L C 0.934 178.039 176.870 0.392 0.000 1.096 216 L CA 0.797 55.705 54.840 0.113 0.000 0.779 216 L CB -0.096 41.891 42.059 -0.120 0.000 0.922 216 L HN 0.212 nan 8.230 nan 0.000 0.443 217 F N -0.829 118.992 119.950 -0.215 0.000 2.575 217 F HA 0.513 5.050 4.527 0.017 0.000 0.330 217 F C 0.757 175.709 175.800 -1.414 0.000 1.056 217 F CA -1.947 55.673 58.000 -0.634 0.000 0.964 217 F CB 0.759 39.574 39.000 -0.308 0.000 1.258 217 F HN -0.251 nan 8.300 nan 0.000 0.484 218 A N 2.902 124.469 122.820 -2.088 0.000 2.520 218 A HA 0.283 4.613 4.320 0.017 0.000 0.235 218 A C -1.690 175.429 177.584 -0.775 0.000 1.065 218 A CA -0.678 50.337 52.037 -1.703 0.000 0.764 218 A CB -0.602 17.334 19.000 -1.773 0.000 1.002 218 A HN 0.533 nan 8.150 nan 0.000 0.502 219 P HA 0.101 nan 4.420 nan 0.000 0.253 219 P C 0.788 177.877 177.300 -0.352 0.000 1.260 219 P CA 0.956 63.770 63.100 -0.476 0.000 0.800 219 P CB 0.009 31.489 31.700 -0.366 0.000 1.162 220 G N -0.252 108.297 108.800 -0.417 0.000 2.147 220 G HA2 -0.243 3.727 3.960 0.017 0.000 0.244 220 G HA3 -0.243 3.727 3.960 0.017 0.000 0.244 220 G C -0.201 174.595 174.900 -0.174 0.000 1.005 220 G CA -0.387 44.642 45.100 -0.118 0.000 0.713 220 G HN 0.246 nan 8.290 nan 0.000 0.515 221 L N -0.092 120.925 121.223 -0.342 0.000 2.436 221 L HA 0.545 4.895 4.340 0.017 0.000 0.265 221 L C 0.957 177.713 176.870 -0.191 0.000 1.168 221 L CA 0.267 54.949 54.840 -0.264 0.000 0.815 221 L CB 0.958 42.816 42.059 -0.334 0.000 1.109 221 L HN -0.019 nan 8.230 nan 0.000 0.462 222 K N 2.445 122.763 120.400 -0.137 0.000 3.084 222 K HA 0.246 4.576 4.320 0.017 0.000 0.172 222 K C -1.299 175.215 176.600 -0.142 0.000 1.078 222 K CA -0.155 56.051 56.287 -0.135 0.000 0.875 222 K CB 0.310 32.750 32.500 -0.100 0.000 1.064 222 K HN 0.455 nan 8.250 nan 0.000 0.597 223 D N 0.940 121.235 120.400 -0.176 0.000 2.330 223 D HA 0.256 4.906 4.640 0.017 0.000 0.249 223 D C -2.078 174.019 176.300 -0.337 0.000 1.306 223 D CA -1.932 51.956 54.000 -0.187 0.000 0.956 223 D CB 1.835 42.569 40.800 -0.111 0.000 1.261 223 D HN -0.072 nan 8.370 nan 0.000 0.544 224 P HA -0.148 nan 4.420 nan 0.000 0.218 224 P C 1.310 178.366 177.300 -0.407 0.000 1.146 224 P CA 1.492 64.094 63.100 -0.829 0.000 0.820 224 P CB 0.143 31.599 31.700 -0.407 0.000 0.778 225 T N -4.021 110.422 114.554 -0.184 0.000 3.113 225 T HA -0.023 4.337 4.350 0.017 0.000 0.263 225 T C 1.446 176.092 174.700 -0.089 0.000 1.143 225 T CA 0.702 62.780 62.100 -0.037 0.000 1.090 225 T CB -1.003 67.848 68.868 -0.028 0.000 0.922 225 T HN 0.090 nan 8.240 nan 0.000 0.521 226 L N 0.207 121.305 121.223 -0.208 0.000 2.529 226 L HA 0.350 4.700 4.340 0.017 0.000 0.223 226 L C 2.902 179.495 176.870 -0.461 0.000 1.113 226 L CA 0.306 54.976 54.840 -0.283 0.000 0.861 226 L CB -0.671 41.275 42.059 -0.188 0.000 1.012 226 L HN 0.408 nan 8.230 nan 0.000 0.461 227 G N 0.869 109.397 108.800 -0.454 0.000 2.529 227 G HA2 -0.274 3.696 3.960 0.017 0.000 0.219 227 G HA3 -0.274 3.696 3.960 0.017 0.000 0.219 227 G C 1.568 175.778 174.900 -1.150 0.000 1.177 227 G CA 0.967 45.708 45.100 -0.598 0.000 0.773 227 G HN 0.457 nan 8.290 nan 0.000 0.573 228 G N 0.212 107.955 108.800 -1.761 0.000 2.418 228 G HA2 -0.211 3.759 3.960 0.017 0.000 0.217 228 G HA3 -0.211 3.759 3.960 0.017 0.000 0.217 228 G C 1.795 176.250 174.900 -0.740 0.000 1.158 228 G CA 1.124 45.556 45.100 -1.114 0.000 0.771 228 G HN 0.512 nan 8.290 nan 0.000 0.545 229 R N -0.068 119.945 120.500 -0.812 0.000 2.083 229 R HA -0.067 4.283 4.340 0.017 0.000 0.237 229 R C 2.569 178.313 176.300 -0.926 0.000 1.137 229 R CA 1.755 57.162 56.100 -1.155 0.000 0.951 229 R CB -0.468 29.009 30.300 -1.371 0.000 0.851 229 R HN 0.239 nan 8.270 nan 0.000 0.434 230 V N 1.115 120.595 119.914 -0.723 0.000 2.307 230 V HA -0.208 3.922 4.120 0.017 0.000 0.245 230 V C 2.540 178.379 176.094 -0.424 0.000 1.045 230 V CA 1.870 63.822 62.300 -0.579 0.000 1.024 230 V CB -0.783 30.567 31.823 -0.789 0.000 0.651 230 V HN 0.586 nan 8.190 nan 0.000 0.449 231 A N -0.414 122.167 122.820 -0.398 0.000 1.883 231 A HA -0.335 3.995 4.320 0.017 0.000 0.217 231 A C 2.121 179.631 177.584 -0.123 0.000 1.186 231 A CA 2.513 54.422 52.037 -0.214 0.000 0.624 231 A CB -0.902 17.866 19.000 -0.386 0.000 0.822 231 A HN 0.733 nan 8.150 nan 0.000 0.444 232 H N -0.947 117.953 119.070 -0.284 0.000 2.353 232 H HA -0.135 4.430 4.556 0.015 0.000 0.300 232 H C 1.859 177.184 175.328 -0.005 0.000 1.090 232 H CA 2.259 58.250 56.048 -0.094 0.000 1.327 232 H CB -0.369 29.293 29.762 -0.166 0.000 1.383 232 H HN 0.773 nan 8.280 nan 0.000 0.508 233 H N -0.908 118.085 119.070 -0.128 0.000 2.428 233 H HA -0.021 4.546 4.556 0.017 0.000 0.296 233 H C 2.252 177.467 175.328 -0.188 0.000 1.062 233 H CA 0.704 56.692 56.048 -0.100 0.000 1.350 233 H CB 0.290 30.066 29.762 0.022 0.000 1.403 233 H HN 0.273 nan 8.280 nan 0.000 0.533 234 L N 0.265 121.313 121.223 -0.293 0.000 2.056 234 L HA -0.180 4.170 4.340 0.017 0.000 0.207 234 L C 2.198 178.786 176.870 -0.470 0.000 1.078 234 L CA 0.870 55.255 54.840 -0.758 0.000 0.749 234 L CB -0.256 41.246 42.059 -0.929 0.000 0.901 234 L HN 0.278 nan 8.230 nan 0.000 0.433 235 L N -0.807 120.290 121.223 -0.210 0.000 2.046 235 L HA -0.234 4.116 4.340 0.017 0.000 0.208 235 L C 2.513 179.356 176.870 -0.045 0.000 1.077 235 L CA 0.770 55.560 54.840 -0.082 0.000 0.747 235 L CB -0.372 41.678 42.059 -0.014 0.000 0.896 235 L HN 0.237 nan 8.230 nan 0.000 0.432 236 L N -0.317 120.828 121.223 -0.129 0.000 2.083 236 L HA -0.195 4.155 4.340 0.017 0.000 0.209 236 L C 2.790 179.694 176.870 0.056 0.000 1.083 236 L CA 2.095 56.894 54.840 -0.068 0.000 0.752 236 L CB -0.526 41.472 42.059 -0.102 0.000 0.899 236 L HN 0.382 nan 8.230 nan 0.000 0.433 237 S N -1.861 113.896 115.700 0.095 0.000 2.383 237 S HA -0.283 4.197 4.470 0.017 0.000 0.227 237 S C 2.217 177.019 174.600 0.337 0.000 1.026 237 S CA 1.137 59.498 58.200 0.267 0.000 0.981 237 S CB -1.052 62.311 63.200 0.271 0.000 0.818 237 S HN 0.729 nan 8.310 nan 0.000 0.472 238 H N 1.801 120.950 119.070 0.131 0.000 2.321 238 H HA -0.024 4.542 4.556 0.016 0.000 0.300 238 H C 2.278 177.659 175.328 0.088 0.000 1.087 238 H CA 1.790 57.932 56.048 0.157 0.000 1.319 238 H CB -1.014 28.762 29.762 0.024 0.000 1.379 238 H HN 0.519 nan 8.280 nan 0.000 0.501 239 G N 0.369 109.122 108.800 -0.077 0.000 2.418 239 G HA2 -0.255 3.715 3.960 0.017 0.000 0.217 239 G HA3 -0.255 3.715 3.960 0.017 0.000 0.217 239 G C 1.699 176.540 174.900 -0.098 0.000 1.158 239 G CA 0.681 45.706 45.100 -0.125 0.000 0.771 239 G HN 0.492 nan 8.290 nan 0.000 0.545 240 Q N 0.118 119.914 119.800 -0.006 0.000 2.172 240 Q HA 0.100 4.450 4.340 0.017 0.000 0.200 240 Q C 2.977 178.962 176.000 -0.025 0.000 0.964 240 Q CA 0.928 56.738 55.803 0.012 0.000 0.855 240 Q CB -0.181 28.599 28.738 0.070 0.000 0.918 240 Q HN 0.484 nan 8.270 nan 0.000 0.444 241 A N 1.027 123.832 122.820 -0.026 0.000 1.898 241 A HA -0.163 4.167 4.320 0.017 0.000 0.216 241 A C 2.043 179.523 177.584 -0.173 0.000 1.181 241 A CA 1.003 52.957 52.037 -0.138 0.000 0.620 241 A CB -0.544 18.393 19.000 -0.106 0.000 0.819 241 A HN 0.324 nan 8.150 nan 0.000 0.442 242 L N 0.007 121.087 121.223 -0.239 0.000 2.083 242 L HA -0.199 4.151 4.340 0.017 0.000 0.209 242 L C 2.466 179.302 176.870 -0.056 0.000 1.083 242 L CA 2.231 56.946 54.840 -0.209 0.000 0.752 242 L CB -0.698 41.151 42.059 -0.349 0.000 0.899 242 L HN 0.511 nan 8.230 nan 0.000 0.433 243 Q N -0.886 118.876 119.800 -0.064 0.000 2.124 243 Q HA -0.159 4.191 4.340 0.017 0.000 0.202 243 Q C 2.258 178.248 176.000 -0.017 0.000 0.977 243 Q CA 1.540 57.328 55.803 -0.025 0.000 0.850 243 Q CB -0.367 28.358 28.738 -0.021 0.000 0.901 243 Q HN 0.680 nan 8.270 nan 0.000 0.429 244 A N 0.472 123.276 122.820 -0.027 0.000 1.933 244 A HA -0.186 4.144 4.320 0.017 0.000 0.218 244 A C 1.845 179.390 177.584 -0.065 0.000 1.175 244 A CA 1.024 53.051 52.037 -0.017 0.000 0.628 244 A CB -0.699 18.284 19.000 -0.029 0.000 0.814 244 A HN 0.440 nan 8.150 nan 0.000 0.444 245 F N 0.652 120.458 119.950 -0.239 0.000 2.102 245 F HA -0.160 4.377 4.527 0.017 0.000 0.298 245 F C 2.401 178.088 175.800 -0.189 0.000 1.105 245 F CA 1.736 59.562 58.000 -0.290 0.000 1.239 245 F CB -0.061 38.745 39.000 -0.323 0.000 0.991 245 F HN 0.046 nan 8.300 nan 0.000 0.474 246 R N 0.774 121.271 120.500 -0.006 0.000 2.096 246 R HA -0.092 4.258 4.340 0.017 0.000 0.235 246 R C 2.384 178.604 176.300 -0.133 0.000 1.127 246 R CA 1.223 57.283 56.100 -0.066 0.000 0.968 246 R CB -1.724 28.586 30.300 0.016 0.000 0.861 246 R HN 0.430 nan 8.270 nan 0.000 0.440 247 A N 0.936 123.694 122.820 -0.102 0.000 1.933 247 A HA -0.085 4.245 4.320 0.017 0.000 0.218 247 A C 2.344 179.850 177.584 -0.131 0.000 1.175 247 A CA 1.113 53.100 52.037 -0.082 0.000 0.628 247 A CB -0.455 18.527 19.000 -0.030 0.000 0.814 247 A HN 0.207 nan 8.150 nan 0.000 0.444 248 L N -1.242 119.847 121.223 -0.223 0.000 2.240 248 L HA 0.009 4.359 4.340 0.017 0.000 0.211 248 L C 1.394 178.074 176.870 -0.317 0.000 1.106 248 L CA 0.671 55.344 54.840 -0.278 0.000 0.793 248 L CB -0.200 41.623 42.059 -0.394 0.000 0.927 248 L HN 0.385 nan 8.230 nan 0.000 0.446 249 S N 0.653 116.100 115.700 -0.421 0.000 3.405 249 S HA -0.086 4.394 4.470 0.017 0.000 0.373 249 S C -1.849 172.549 174.600 -0.337 0.000 0.939 249 S CA -0.612 57.357 58.200 -0.385 0.000 1.295 249 S CB -0.958 62.124 63.200 -0.197 0.000 0.919 249 S HN 0.227 nan 8.310 nan 0.000 0.535 250 P HA 0.323 nan 4.420 nan 0.000 0.268 250 P C 0.028 177.270 177.300 -0.097 0.000 1.204 250 P CA 0.028 62.987 63.100 -0.235 0.000 0.768 250 P CB 0.526 32.094 31.700 -0.220 0.000 0.842 251 A N 3.146 125.943 122.820 -0.037 0.000 2.548 251 A HA 0.380 4.710 4.320 0.017 0.000 0.247 251 A C 1.585 179.202 177.584 0.056 0.000 1.067 251 A CA 0.598 52.638 52.037 0.005 0.000 0.757 251 A CB -1.348 17.654 19.000 0.003 0.000 0.996 251 A HN 0.928 nan 8.150 nan 0.000 0.504 252 G N 1.569 110.412 108.800 0.071 0.000 2.187 252 G HA2 -0.197 3.773 3.960 0.017 0.000 0.261 252 G HA3 -0.197 3.773 3.960 0.017 0.000 0.261 252 G C 0.471 175.472 174.900 0.167 0.000 1.000 252 G CA 0.822 45.985 45.100 0.105 0.000 0.718 252 G HN 1.552 nan 8.290 nan 0.000 0.519 253 S N -0.800 115.033 115.700 0.221 0.000 2.593 253 S HA 0.761 5.241 4.470 0.017 0.000 0.297 253 S C -0.041 174.877 174.600 0.530 0.000 1.112 253 S CA -0.382 58.055 58.200 0.394 0.000 1.043 253 S CB 1.345 64.856 63.200 0.519 0.000 1.054 253 S HN 0.450 nan 8.310 nan 0.000 0.516 254 Q N 1.847 121.963 119.800 0.527 0.000 2.423 254 Q HA 0.572 4.922 4.340 0.017 0.000 0.278 254 Q C -1.184 174.915 176.000 0.165 0.000 1.097 254 Q CA -0.591 55.461 55.803 0.415 0.000 0.809 254 Q CB 2.673 31.658 28.738 0.412 0.000 1.391 254 Q HN 0.724 nan 8.270 nan 0.000 0.428 255 M N 0.620 120.066 119.600 -0.256 0.000 2.393 255 M HA 0.753 5.243 4.480 0.017 0.000 0.299 255 M C -1.257 174.630 176.300 -0.687 0.000 1.103 255 M CA -0.275 54.663 55.300 -0.604 0.000 0.910 255 M CB 1.920 33.708 32.600 -1.354 0.000 1.659 255 M HN 0.776 nan 8.290 nan 0.000 0.445 256 G N 3.291 111.516 108.800 -0.958 0.000 3.058 256 G HA2 0.759 4.729 3.960 0.017 0.000 0.282 256 G HA3 0.759 4.729 3.960 0.017 0.000 0.282 256 G C -2.130 172.490 174.900 -0.466 0.000 1.248 256 G CA -0.722 43.740 45.100 -1.063 0.000 0.822 256 G HN 0.836 nan 8.290 nan 0.000 0.579 257 I N -0.750 119.596 120.570 -0.374 0.000 2.802 257 I HA 0.602 4.782 4.170 0.017 0.000 0.298 257 I C -1.088 174.940 176.117 -0.149 0.000 1.176 257 I CA -0.545 60.626 61.300 -0.216 0.000 1.025 257 I CB 2.507 40.272 38.000 -0.390 0.000 1.243 257 I HN 0.461 nan 8.210 nan 0.000 0.424 258 T N 7.234 121.720 114.554 -0.114 0.000 2.771 258 T HA 0.602 4.962 4.350 0.017 0.000 0.281 258 T C -0.567 174.027 174.700 -0.176 0.000 0.982 258 T CA -0.339 61.713 62.100 -0.080 0.000 0.978 258 T CB 0.745 69.572 68.868 -0.068 0.000 0.930 258 T HN 0.289 nan 8.240 nan 0.000 0.447 259 L N 4.332 125.454 121.223 -0.169 0.000 2.354 259 L HA 0.621 4.971 4.340 0.017 0.000 0.269 259 L C 0.186 176.776 176.870 -0.467 0.000 1.005 259 L CA -1.278 53.308 54.840 -0.423 0.000 0.819 259 L CB 1.678 43.396 42.059 -0.568 0.000 1.311 259 L HN 0.619 nan 8.230 nan 0.000 0.423 260 N N 0.982 119.339 118.700 -0.572 0.000 2.466 260 N HA 0.636 5.386 4.740 0.017 0.000 0.294 260 N C -1.407 173.735 175.510 -0.615 0.000 1.129 260 N CA -0.350 52.497 53.050 -0.338 0.000 0.931 260 N CB 2.199 40.596 38.487 -0.150 0.000 1.193 260 N HN 0.296 nan 8.380 nan 0.000 0.500 261 F N -0.895 119.085 119.950 0.051 0.000 2.626 261 F HA 0.422 4.956 4.527 0.013 0.000 0.311 261 F C -0.269 175.605 175.800 0.123 0.000 1.088 261 F CA -0.967 57.070 58.000 0.062 0.000 0.949 261 F CB 1.931 40.988 39.000 0.094 0.000 1.322 261 F HN 0.300 nan 8.300 nan 0.000 0.461 262 N N 0.930 119.797 118.700 0.279 0.000 2.573 262 N HA 0.200 4.950 4.740 0.017 0.000 0.262 262 N C -1.256 174.384 175.510 0.216 0.000 1.029 262 N CA -0.368 52.809 53.050 0.212 0.000 0.882 262 N CB 1.939 40.450 38.487 0.039 0.000 1.204 262 N HN 0.530 nan 8.380 nan 0.000 0.519 263 T N 2.581 117.298 114.554 0.271 0.000 2.866 263 T HA 0.082 4.442 4.350 0.017 0.000 0.293 263 T C 0.906 175.533 174.700 -0.122 0.000 1.005 263 T CA 0.128 62.244 62.100 0.026 0.000 1.162 263 T CB 0.437 69.280 68.868 -0.041 0.000 0.968 263 T HN 0.218 nan 8.240 nan 0.000 0.530 264 I N 3.863 124.310 120.570 -0.206 0.000 2.353 264 I HA 0.352 4.532 4.170 0.017 0.000 0.293 264 I C -0.342 175.552 176.117 -0.372 0.000 0.992 264 I CA -0.753 60.450 61.300 -0.162 0.000 1.268 264 I CB 0.620 38.621 38.000 0.001 0.000 1.387 264 I HN 0.650 nan 8.210 nan 0.000 0.478 265 Y N 6.313 126.651 120.300 0.063 0.000 2.406 265 Y HA 0.394 4.956 4.550 0.019 0.000 0.340 265 Y C -2.168 173.754 175.900 0.037 0.000 0.975 265 Y CA -2.273 55.853 58.100 0.043 0.000 1.056 265 Y CB 2.220 40.710 38.460 0.050 0.000 1.210 265 Y HN 0.403 nan 8.280 nan 0.000 0.448 266 P HA 0.018 nan 4.420 nan 0.000 0.275 266 P C 0.740 178.102 177.300 0.104 0.000 1.228 266 P CA -0.196 62.968 63.100 0.106 0.000 0.786 266 P CB 2.004 33.748 31.700 0.073 0.000 0.927 267 V N -0.130 119.830 119.914 0.076 0.000 3.141 267 V HA 0.019 4.149 4.120 0.017 0.000 0.265 267 V C 0.851 176.971 176.094 0.044 0.000 1.126 267 V CA 1.452 63.788 62.300 0.060 0.000 1.141 267 V CB -1.306 30.547 31.823 0.050 0.000 0.743 267 V HN 0.775 nan 8.190 nan 0.000 0.492 268 S N -1.478 114.247 115.700 0.042 0.000 2.688 268 S HA 0.812 5.292 4.470 0.017 0.000 0.275 268 S C 0.314 174.933 174.600 0.031 0.000 1.175 268 S CA -0.114 58.105 58.200 0.031 0.000 0.818 268 S CB 1.333 64.548 63.200 0.024 0.000 1.157 268 S HN 0.900 nan 8.310 nan 0.000 0.482 269 A N -0.164 122.670 122.820 0.023 0.000 2.275 269 A HA 0.359 4.689 4.320 0.017 0.000 0.212 269 A C 0.441 178.035 177.584 0.017 0.000 1.201 269 A CA -0.191 51.859 52.037 0.021 0.000 0.843 269 A CB -0.698 18.312 19.000 0.016 0.000 0.873 269 A HN 0.773 nan 8.150 nan 0.000 0.492 270 E N 0.663 120.873 120.200 0.017 0.000 2.384 270 E HA 0.096 4.456 4.350 0.017 0.000 0.266 270 E C -1.671 174.937 176.600 0.013 0.000 1.012 270 E CA -1.676 54.732 56.400 0.014 0.000 0.901 270 E CB 0.523 30.231 29.700 0.013 0.000 0.967 270 E HN 0.115 nan 8.360 nan 0.000 0.435 271 P HA -0.298 nan 4.420 nan 0.000 0.216 271 P C 0.993 178.298 177.300 0.009 0.000 1.157 271 P CA 1.840 64.945 63.100 0.008 0.000 0.880 271 P CB 0.165 31.868 31.700 0.006 0.000 0.791 272 A N -0.379 122.446 122.820 0.008 0.000 1.902 272 A HA -0.225 4.105 4.320 0.017 0.000 0.217 272 A C 2.005 179.595 177.584 0.011 0.000 1.181 272 A CA 2.152 54.193 52.037 0.007 0.000 0.623 272 A CB -1.399 17.604 19.000 0.006 0.000 0.818 272 A HN 0.106 nan 8.150 nan 0.000 0.443 273 D N -0.393 120.016 120.400 0.015 0.000 2.144 273 D HA -0.076 4.574 4.640 0.017 0.000 0.200 273 D C 2.050 178.365 176.300 0.024 0.000 0.978 273 D CA 1.228 55.241 54.000 0.021 0.000 0.833 273 D CB -0.378 40.438 40.800 0.027 0.000 0.961 273 D HN 0.209 nan 8.370 nan 0.000 0.470 274 V N 0.972 120.898 119.914 0.021 0.000 2.343 274 V HA -0.227 3.903 4.120 0.017 0.000 0.247 274 V C 2.447 178.550 176.094 0.015 0.000 1.051 274 V CA 1.707 64.019 62.300 0.019 0.000 1.036 274 V CB -0.356 31.476 31.823 0.014 0.000 0.654 274 V HN 0.108 nan 8.190 nan 0.000 0.451 275 E N 0.972 121.179 120.200 0.012 0.000 2.072 275 E HA -0.154 4.206 4.350 0.017 0.000 0.191 275 E C 2.105 178.713 176.600 0.013 0.000 0.985 275 E CA 1.705 58.111 56.400 0.010 0.000 0.801 275 E CB -0.519 29.184 29.700 0.006 0.000 0.750 275 E HN 0.482 nan 8.360 nan 0.000 0.452 276 A N 0.867 123.694 122.820 0.012 0.000 1.902 276 A HA -0.048 4.282 4.320 0.017 0.000 0.217 276 A C 2.457 180.054 177.584 0.021 0.000 1.181 276 A CA 2.163 54.206 52.037 0.010 0.000 0.623 276 A CB -1.045 17.960 19.000 0.008 0.000 0.818 276 A HN 0.402 nan 8.150 nan 0.000 0.443 277 A N -0.203 122.634 122.820 0.028 0.000 1.933 277 A HA -0.149 4.181 4.320 0.017 0.000 0.218 277 A C 2.233 179.850 177.584 0.054 0.000 1.175 277 A CA 1.774 53.834 52.037 0.038 0.000 0.628 277 A CB -0.463 18.556 19.000 0.033 0.000 0.814 277 A HN 0.596 nan 8.150 nan 0.000 0.444 278 R N -0.526 120.000 120.500 0.044 0.000 2.075 278 R HA -0.070 4.280 4.340 0.017 0.000 0.232 278 R C 2.322 178.683 176.300 0.102 0.000 1.126 278 R CA 1.407 57.547 56.100 0.066 0.000 0.963 278 R CB -0.265 30.056 30.300 0.035 0.000 0.858 278 R HN 0.481 nan 8.270 nan 0.000 0.435 279 R N -0.275 120.263 120.500 0.062 0.000 2.081 279 R HA -0.123 4.227 4.340 0.017 0.000 0.235 279 R C 2.267 178.610 176.300 0.072 0.000 1.131 279 R CA 1.684 57.816 56.100 0.052 0.000 0.960 279 R CB -0.301 30.006 30.300 0.010 0.000 0.856 279 R HN 0.226 nan 8.270 nan 0.000 0.436 280 M N -0.116 119.523 119.600 0.065 0.000 2.175 280 M HA -0.155 4.335 4.480 0.017 0.000 0.264 280 M C 1.910 178.273 176.300 0.105 0.000 1.063 280 M CA 1.805 57.147 55.300 0.070 0.000 1.119 280 M CB -0.510 32.114 32.600 0.039 0.000 1.377 280 M HN 0.132 nan 8.290 nan 0.000 0.415 281 H N -0.688 118.402 119.070 0.034 0.000 2.321 281 H HA -0.045 4.519 4.556 0.014 0.000 0.300 281 H C 1.835 177.204 175.328 0.067 0.000 1.087 281 H CA 2.477 58.545 56.048 0.034 0.000 1.319 281 H CB -0.344 29.421 29.762 0.004 0.000 1.379 281 H HN 0.421 nan 8.280 nan 0.000 0.501 282 S N -0.365 115.344 115.700 0.015 0.000 2.365 282 S HA -0.173 4.307 4.470 0.017 0.000 0.225 282 S C 1.897 176.492 174.600 -0.009 0.000 1.039 282 S CA 1.465 59.661 58.200 -0.006 0.000 1.033 282 S CB -0.569 62.685 63.200 0.090 0.000 0.887 282 S HN 0.468 nan 8.310 nan 0.000 0.447 283 F N 1.863 121.752 119.950 -0.101 0.000 2.094 283 F HA -0.006 4.528 4.527 0.012 0.000 0.291 283 F C 2.602 178.317 175.800 -0.141 0.000 1.109 283 F CA 1.558 59.490 58.000 -0.113 0.000 1.221 283 F CB -0.732 38.194 39.000 -0.122 0.000 1.014 283 F HN 0.059 nan 8.300 nan 0.000 0.473 284 Q N 0.585 120.348 119.800 -0.063 0.000 2.084 284 Q HA -0.170 4.180 4.340 0.017 0.000 0.202 284 Q C 1.459 177.343 176.000 -0.193 0.000 0.978 284 Q CA 2.193 57.888 55.803 -0.180 0.000 0.844 284 Q CB -0.298 28.396 28.738 -0.074 0.000 0.898 284 Q HN 0.365 nan 8.270 nan 0.000 0.426 285 N N -0.890 117.709 118.700 -0.168 0.000 2.294 285 N HA 0.052 4.802 4.740 0.017 0.000 0.186 285 N C 0.135 175.650 175.510 0.007 0.000 1.107 285 N CA 0.436 53.473 53.050 -0.022 0.000 0.884 285 N CB 0.606 39.087 38.487 -0.010 0.000 1.030 285 N HN 0.369 nan 8.380 nan 0.000 0.482 286 E N 0.270 120.390 120.200 -0.133 0.000 2.630 286 E HA 0.078 4.438 4.350 0.017 0.000 0.218 286 E C 1.179 177.727 176.600 -0.087 0.000 0.977 286 E CA -0.224 56.160 56.400 -0.027 0.000 1.038 286 E CB 0.510 30.236 29.700 0.043 0.000 1.051 286 E HN -0.037 nan 8.360 nan 0.000 0.487 287 L N 0.399 121.491 121.223 -0.218 0.000 2.013 287 L HA -0.162 4.188 4.340 0.017 0.000 0.212 287 L C 1.391 178.005 176.870 -0.427 0.000 1.073 287 L CA 2.061 56.675 54.840 -0.376 0.000 0.753 287 L CB -0.662 40.984 42.059 -0.688 0.000 0.890 287 L HN 0.075 nan 8.230 nan 0.000 0.432 288 F N -1.425 118.412 119.950 -0.189 0.000 2.374 288 F HA 0.075 4.614 4.527 0.021 0.000 0.291 288 F C 2.336 177.995 175.800 -0.234 0.000 1.084 288 F CA 0.375 58.249 58.000 -0.209 0.000 1.413 288 F CB -0.421 38.411 39.000 -0.280 0.000 1.099 288 F HN -0.073 nan 8.300 nan 0.000 0.534 289 L N 0.009 121.191 121.223 -0.069 0.000 2.042 289 L HA -0.227 4.123 4.340 0.017 0.000 0.210 289 L C 2.514 179.147 176.870 -0.395 0.000 1.076 289 L CA 1.526 56.186 54.840 -0.300 0.000 0.749 289 L CB -0.411 41.405 42.059 -0.406 0.000 0.893 289 L HN 0.122 nan 8.230 nan 0.000 0.432 290 E N 0.261 120.358 120.200 -0.171 0.000 2.038 290 E HA -0.185 4.175 4.350 0.017 0.000 0.195 290 E C -0.681 175.848 176.600 -0.120 0.000 1.000 290 E CA 1.721 58.105 56.400 -0.027 0.000 0.803 290 E CB -0.951 28.783 29.700 0.057 0.000 0.750 290 E HN 0.306 nan 8.360 nan 0.000 0.448 291 P HA -0.119 nan 4.420 nan 0.000 0.219 291 P C 1.464 178.642 177.300 -0.204 0.000 1.150 291 P CA 1.096 63.998 63.100 -0.330 0.000 0.814 291 P CB 0.008 31.313 31.700 -0.658 0.000 0.787 292 L N -0.916 120.198 121.223 -0.182 0.000 2.046 292 L HA -0.129 4.221 4.340 0.017 0.000 0.208 292 L C 2.512 179.315 176.870 -0.112 0.000 1.077 292 L CA 1.303 56.057 54.840 -0.143 0.000 0.747 292 L CB -0.560 41.386 42.059 -0.188 0.000 0.896 292 L HN -0.088 nan 8.230 nan 0.000 0.432 293 I N -1.281 119.204 120.570 -0.142 0.000 2.810 293 I HA -0.027 4.153 4.170 0.017 0.000 0.262 293 I C 2.068 178.197 176.117 0.019 0.000 1.131 293 I CA 0.878 62.143 61.300 -0.058 0.000 1.453 293 I CB -0.753 37.204 38.000 -0.072 0.000 1.161 293 I HN 0.225 nan 8.210 nan 0.000 0.444 294 R N 0.904 121.419 120.500 0.024 0.000 2.334 294 R HA 0.294 4.644 4.340 0.017 0.000 0.212 294 R C 1.160 177.454 176.300 -0.009 0.000 0.897 294 R CA 0.504 56.628 56.100 0.041 0.000 1.056 294 R CB -0.327 30.026 30.300 0.089 0.000 1.046 294 R HN 0.400 nan 8.270 nan 0.000 0.513 295 G N 2.283 111.050 108.800 -0.055 0.000 2.198 295 G HA2 -0.308 3.662 3.960 0.017 0.000 0.260 295 G HA3 -0.308 3.662 3.960 0.017 0.000 0.260 295 G C -0.129 174.713 174.900 -0.096 0.000 1.025 295 G CA 0.946 46.002 45.100 -0.073 0.000 0.769 295 G HN 0.510 nan 8.290 nan 0.000 0.507 296 Q N -1.725 117.993 119.800 -0.138 0.000 2.435 296 Q HA 0.681 5.031 4.340 0.017 0.000 0.282 296 Q C -1.267 174.624 176.000 -0.182 0.000 1.020 296 Q CA -1.353 54.382 55.803 -0.114 0.000 0.820 296 Q CB 1.250 29.982 28.738 -0.010 0.000 1.436 296 Q HN 0.184 nan 8.270 nan 0.000 0.395 297 Y N 1.706 122.013 120.300 0.012 0.000 2.299 297 Y HA 0.241 4.798 4.550 0.012 0.000 0.326 297 Y C 0.433 176.339 175.900 0.011 0.000 1.164 297 Y CA -0.133 57.964 58.100 -0.005 0.000 1.234 297 Y CB 1.063 39.520 38.460 -0.006 0.000 1.219 297 Y HN 0.807 nan 8.280 nan 0.000 0.497 298 N N 0.977 119.778 118.700 0.169 0.000 2.381 298 N HA 0.016 4.766 4.740 0.017 0.000 0.254 298 N C 0.531 176.109 175.510 0.114 0.000 1.264 298 N CA -0.380 52.740 53.050 0.117 0.000 0.942 298 N CB 0.588 39.133 38.487 0.096 0.000 1.190 298 N HN 0.475 nan 8.380 nan 0.000 0.495 299 Q N -0.045 119.803 119.800 0.080 0.000 2.124 299 Q HA -0.097 4.253 4.340 0.017 0.000 0.202 299 Q C 1.868 177.900 176.000 0.053 0.000 0.977 299 Q CA 1.972 57.810 55.803 0.059 0.000 0.850 299 Q CB -0.895 27.866 28.738 0.039 0.000 0.901 299 Q HN 0.831 nan 8.270 nan 0.000 0.429 300 A N 0.281 123.144 122.820 0.072 0.000 1.933 300 A HA -0.148 4.182 4.320 0.017 0.000 0.218 300 A C 2.309 179.963 177.584 0.117 0.000 1.175 300 A CA 1.931 54.012 52.037 0.074 0.000 0.628 300 A CB -0.651 18.424 19.000 0.125 0.000 0.814 300 A HN 0.378 nan 8.150 nan 0.000 0.444 301 T N 0.280 114.941 114.554 0.178 0.000 2.812 301 T HA -0.005 4.355 4.350 0.017 0.000 0.264 301 T C 1.779 176.538 174.700 0.097 0.000 1.042 301 T CA 1.306 63.531 62.100 0.209 0.000 1.140 301 T CB -0.320 68.644 68.868 0.160 0.000 0.870 301 T HN 0.359 nan 8.240 nan 0.000 0.445 302 L N 0.094 121.354 121.223 0.062 0.000 2.141 302 L HA 0.007 4.357 4.340 0.017 0.000 0.209 302 L C 2.553 179.421 176.870 -0.003 0.000 1.094 302 L CA 1.083 55.938 54.840 0.026 0.000 0.763 302 L CB -0.467 41.614 42.059 0.037 0.000 0.908 302 L HN 0.294 nan 8.230 nan 0.000 0.437 303 M N -1.023 118.561 119.600 -0.026 0.000 2.236 303 M HA -0.087 4.404 4.480 0.017 0.000 0.266 303 M C 2.432 178.651 176.300 -0.134 0.000 1.070 303 M CA 1.513 56.774 55.300 -0.064 0.000 1.137 303 M CB -0.261 32.300 32.600 -0.065 0.000 1.378 303 M HN 0.273 nan 8.290 nan 0.000 0.426 304 A N -0.547 122.137 122.820 -0.226 0.000 1.929 304 A HA -0.086 4.244 4.320 0.017 0.000 0.216 304 A C 0.345 177.612 177.584 -0.528 0.000 1.176 304 A CA 1.063 52.814 52.037 -0.477 0.000 0.628 304 A CB -0.390 18.168 19.000 -0.737 0.000 0.816 304 A HN 0.547 nan 8.150 nan 0.000 0.444 305 Y N -0.623 119.680 120.300 0.005 0.000 2.748 305 Y HA 0.278 4.835 4.550 0.013 0.000 0.359 305 Y C -1.700 174.175 175.900 -0.042 0.000 1.030 305 Y CA -2.076 56.011 58.100 -0.021 0.000 1.169 305 Y CB 1.054 39.486 38.460 -0.047 0.000 1.127 305 Y HN 0.211 nan 8.280 nan 0.000 0.644 306 P HA -0.215 nan 4.420 nan 0.000 0.221 306 P C 0.254 177.567 177.300 0.022 0.000 1.145 306 P CA 1.632 64.747 63.100 0.025 0.000 0.795 306 P CB 0.212 31.913 31.700 0.002 0.000 0.775 307 N N -0.919 117.814 118.700 0.055 0.000 2.322 307 N HA -0.005 4.745 4.740 0.017 0.000 0.194 307 N C 1.718 177.261 175.510 0.054 0.000 1.126 307 N CA -0.385 52.683 53.050 0.029 0.000 0.845 307 N CB -0.478 38.046 38.487 0.060 0.000 0.976 307 N HN -0.107 nan 8.380 nan 0.000 0.475 308 L N 1.963 123.218 121.223 0.053 0.000 2.043 308 L HA -0.011 4.339 4.340 0.017 0.000 0.212 308 L C -0.916 175.916 176.870 -0.064 0.000 1.075 308 L CA 1.908 56.746 54.840 -0.003 0.000 0.752 308 L CB -1.168 40.775 42.059 -0.192 0.000 0.891 308 L HN 0.081 nan 8.230 nan 0.000 0.432 309 P HA -0.143 nan 4.420 nan 0.000 0.222 309 P C 1.137 178.333 177.300 -0.174 0.000 1.147 309 P CA 1.217 64.253 63.100 -0.107 0.000 0.790 309 P CB -0.092 31.569 31.700 -0.065 0.000 0.780 310 E N -1.524 118.501 120.200 -0.292 0.000 2.333 310 E HA -0.128 4.232 4.350 0.017 0.000 0.198 310 E C 0.785 177.011 176.600 -0.623 0.000 1.007 310 E CA 0.918 57.020 56.400 -0.498 0.000 0.845 310 E CB -0.463 28.809 29.700 -0.714 0.000 0.766 310 E HN 0.417 nan 8.360 nan 0.000 0.507 311 F N 0.125 119.982 119.950 -0.155 0.000 2.695 311 F HA 0.246 4.781 4.527 0.014 0.000 0.303 311 F C 0.801 176.494 175.800 -0.179 0.000 1.091 311 F CA -0.219 57.709 58.000 -0.120 0.000 1.300 311 F CB 0.506 39.401 39.000 -0.175 0.000 1.071 311 F HN -0.174 nan 8.300 nan 0.000 0.578 312 I N 1.301 121.783 120.570 -0.148 0.000 2.291 312 I HA 0.351 4.531 4.170 0.017 0.000 0.292 312 I C 0.497 176.650 176.117 0.060 0.000 1.064 312 I CA -0.658 60.589 61.300 -0.088 0.000 1.269 312 I CB 0.428 38.371 38.000 -0.095 0.000 1.418 312 I HN -0.025 nan 8.210 nan 0.000 0.485 313 A N 8.210 131.124 122.820 0.157 0.000 2.287 313 A HA 0.461 4.791 4.320 0.017 0.000 0.273 313 A C -1.491 176.151 177.584 0.097 0.000 1.091 313 A CA -1.266 50.839 52.037 0.113 0.000 0.817 313 A CB -0.002 19.077 19.000 0.132 0.000 1.069 313 A HN 0.531 nan 8.150 nan 0.000 0.492 314 P HA -0.188 nan 4.420 nan 0.000 0.218 314 P C 0.776 178.112 177.300 0.059 0.000 1.154 314 P CA 1.783 64.915 63.100 0.053 0.000 0.872 314 P CB 0.234 31.957 31.700 0.039 0.000 0.790 315 E N -1.865 118.375 120.200 0.066 0.000 2.474 315 E HA -0.038 4.322 4.350 0.017 0.000 0.195 315 E C 1.051 177.697 176.600 0.076 0.000 1.039 315 E CA -0.069 56.367 56.400 0.060 0.000 0.881 315 E CB -0.146 29.584 29.700 0.049 0.000 0.970 315 E HN 0.239 nan 8.360 nan 0.000 0.486 316 D N 1.140 121.610 120.400 0.116 0.000 2.106 316 D HA -0.196 4.454 4.640 0.017 0.000 0.191 316 D C 1.758 178.128 176.300 0.117 0.000 0.997 316 D CA 1.254 55.346 54.000 0.152 0.000 0.834 316 D CB -0.011 40.977 40.800 0.312 0.000 0.956 316 D HN 0.129 nan 8.370 nan 0.000 0.448 317 M N 0.237 119.906 119.600 0.115 0.000 2.213 317 M HA -0.115 4.375 4.480 0.017 0.000 0.263 317 M C 2.123 178.435 176.300 0.020 0.000 1.062 317 M CA 1.122 56.452 55.300 0.051 0.000 1.105 317 M CB -1.108 31.511 32.600 0.032 0.000 1.385 317 M HN 0.150 nan 8.290 nan 0.000 0.417 318 Q N -0.238 119.581 119.800 0.031 0.000 2.079 318 Q HA -0.125 4.225 4.340 0.017 0.000 0.200 318 Q C 1.760 177.772 176.000 0.020 0.000 0.974 318 Q CA 1.954 57.770 55.803 0.022 0.000 0.840 318 Q CB 0.110 28.863 28.738 0.025 0.000 0.898 318 Q HN 0.440 nan 8.270 nan 0.000 0.430 319 T N 1.201 115.770 114.554 0.026 0.000 2.746 319 T HA -0.112 4.248 4.350 0.017 0.000 0.267 319 T C 1.749 176.459 174.700 0.017 0.000 1.039 319 T CA 1.372 63.484 62.100 0.019 0.000 1.142 319 T CB -0.168 68.715 68.868 0.025 0.000 0.866 319 T HN 0.282 nan 8.240 nan 0.000 0.444 320 I N 1.689 122.272 120.570 0.021 0.000 2.361 320 I HA -0.123 4.057 4.170 0.017 0.000 0.251 320 I C 2.266 178.406 176.117 0.039 0.000 1.133 320 I CA 1.197 62.517 61.300 0.033 0.000 1.413 320 I CB -0.252 37.738 38.000 -0.016 0.000 1.073 320 I HN 0.282 nan 8.210 nan 0.000 0.424 321 S N 0.395 116.100 115.700 0.008 0.000 2.577 321 S HA 0.398 4.878 4.470 0.017 0.000 0.219 321 S C 0.880 175.490 174.600 0.017 0.000 0.962 321 S CA -0.401 57.800 58.200 0.001 0.000 0.921 321 S CB -0.267 62.922 63.200 -0.020 0.000 0.789 321 S HN 0.212 nan 8.310 nan 0.000 0.497 322 A N 3.777 126.611 122.820 0.023 0.000 2.531 322 A HA 0.425 4.755 4.320 0.017 0.000 0.236 322 A C -1.833 175.767 177.584 0.026 0.000 1.062 322 A CA -1.118 50.930 52.037 0.018 0.000 0.760 322 A CB -0.497 18.506 19.000 0.006 0.000 0.995 322 A HN 0.429 nan 8.150 nan 0.000 0.501 323 P HA 0.125 nan 4.420 nan 0.000 0.262 323 P C -0.288 177.025 177.300 0.022 0.000 1.182 323 P CA 0.532 63.649 63.100 0.027 0.000 0.761 323 P CB 0.098 31.818 31.700 0.034 0.000 0.795 324 I N -0.358 120.218 120.570 0.010 0.000 2.664 324 I HA 0.336 4.516 4.170 0.017 0.000 0.308 324 I C 0.590 176.696 176.117 -0.019 0.000 0.984 324 I CA -0.732 60.546 61.300 -0.037 0.000 1.213 324 I CB 1.003 38.955 38.000 -0.080 0.000 1.379 324 I HN 0.055 nan 8.210 nan 0.000 0.501 325 D N 2.379 122.749 120.400 -0.050 0.000 2.249 325 D HA 0.126 4.776 4.640 0.017 0.000 0.205 325 D C -0.072 176.380 176.300 0.254 0.000 0.962 325 D CA 1.496 55.566 54.000 0.116 0.000 0.860 325 D CB 0.178 41.106 40.800 0.213 0.000 0.955 325 D HN 0.575 nan 8.370 nan 0.000 0.505 326 F N -1.559 118.449 119.950 0.096 0.000 2.713 326 F HA 0.456 4.994 4.527 0.018 0.000 0.311 326 F C -1.820 174.045 175.800 0.108 0.000 1.141 326 F CA -1.376 56.712 58.000 0.146 0.000 0.939 326 F CB 1.438 40.619 39.000 0.303 0.000 1.325 326 F HN -0.333 nan 8.300 nan 0.000 0.453 327 L N 2.158 123.587 121.223 0.343 0.000 2.322 327 L HA 0.777 5.127 4.340 0.017 0.000 0.281 327 L C -0.271 176.834 176.870 0.391 0.000 1.014 327 L CA -0.547 54.414 54.840 0.202 0.000 0.815 327 L CB 1.448 43.587 42.059 0.133 0.000 1.247 327 L HN 1.069 nan 8.230 nan 0.000 0.421 328 G N 4.269 113.245 108.800 0.293 0.000 2.322 328 G HA2 0.505 4.475 3.960 0.017 0.000 0.309 328 G HA3 0.505 4.475 3.960 0.017 0.000 0.309 328 G C -0.959 174.084 174.900 0.240 0.000 1.121 328 G CA -0.270 45.008 45.100 0.297 0.000 0.886 328 G HN 0.391 nan 8.290 nan 0.000 0.447 329 V N 3.305 123.378 119.914 0.265 0.000 2.417 329 V HA 0.315 4.445 4.120 0.017 0.000 0.291 329 V C -0.033 176.214 176.094 0.256 0.000 1.024 329 V CA -0.910 61.586 62.300 0.325 0.000 0.861 329 V CB 1.400 33.379 31.823 0.259 0.000 0.985 329 V HN 0.768 nan 8.190 nan 0.000 0.436 330 N N 3.686 122.539 118.700 0.255 0.000 2.392 330 N HA 0.588 5.338 4.740 0.017 0.000 0.283 330 N C -1.733 173.922 175.510 0.243 0.000 1.003 330 N CA -0.508 52.628 53.050 0.143 0.000 0.892 330 N CB 1.946 40.473 38.487 0.067 0.000 1.193 330 N HN 0.710 nan 8.380 nan 0.000 0.487 331 Y N 2.528 122.800 120.300 -0.046 0.000 2.479 331 Y HA 0.291 4.851 4.550 0.016 0.000 0.338 331 Y C -1.305 174.491 175.900 -0.174 0.000 1.055 331 Y CA -0.441 57.681 58.100 0.037 0.000 1.023 331 Y CB 0.898 39.455 38.460 0.161 0.000 1.287 331 Y HN 0.558 nan 8.280 nan 0.000 0.447 332 Y N 2.041 121.906 120.300 -0.725 0.000 2.619 332 Y HA 0.280 4.840 4.550 0.016 0.000 0.273 332 Y C 0.027 175.612 175.900 -0.526 0.000 1.175 332 Y CA -0.084 57.789 58.100 -0.378 0.000 1.157 332 Y CB 0.799 39.185 38.460 -0.124 0.000 1.329 332 Y HN 0.638 nan 8.280 nan 0.000 0.503 333 N N -0.062 118.249 118.700 -0.648 0.000 2.859 333 N HA 0.277 5.027 4.740 0.017 0.000 0.250 333 N C -3.660 171.851 175.510 0.002 0.000 1.341 333 N CA -1.549 51.388 53.050 -0.189 0.000 0.881 333 N CB 2.652 41.148 38.487 0.015 0.000 1.516 333 N HN -0.201 nan 8.380 nan 0.000 0.503 334 P HA 0.466 nan 4.420 nan 0.000 0.284 334 P C -0.898 176.518 177.300 0.193 0.000 1.292 334 P CA -0.536 62.767 63.100 0.339 0.000 0.800 334 P CB 1.611 33.628 31.700 0.528 0.000 1.188 335 M N 0.126 119.831 119.600 0.175 0.000 2.327 335 M HA 0.378 4.868 4.480 0.017 0.000 0.298 335 M C -0.096 176.294 176.300 0.151 0.000 1.065 335 M CA -0.411 54.955 55.300 0.111 0.000 0.916 335 M CB 2.745 35.369 32.600 0.040 0.000 1.630 335 M HN 0.162 nan 8.290 nan 0.000 0.442 336 R N 2.159 122.741 120.500 0.137 0.000 2.338 336 R HA 0.698 5.048 4.340 0.017 0.000 0.317 336 R C -0.882 175.472 176.300 0.090 0.000 0.968 336 R CA -0.741 55.445 56.100 0.143 0.000 0.849 336 R CB 1.652 32.033 30.300 0.136 0.000 1.128 336 R HN 0.566 nan 8.270 nan 0.000 0.448 337 V N -0.305 119.659 119.914 0.083 0.000 2.864 337 V HA 0.742 4.872 4.120 0.017 0.000 0.314 337 V C -0.705 175.417 176.094 0.048 0.000 1.073 337 V CA -0.983 61.349 62.300 0.053 0.000 0.956 337 V CB 2.000 33.847 31.823 0.040 0.000 1.023 337 V HN 0.860 nan 8.190 nan 0.000 0.435 338 K N 1.326 121.746 120.400 0.033 0.000 2.512 338 K HA 0.696 5.026 4.320 0.017 0.000 0.263 338 K C -0.582 176.029 176.600 0.018 0.000 0.966 338 K CA -0.388 55.916 56.287 0.028 0.000 0.851 338 K CB 2.098 34.614 32.500 0.028 0.000 1.395 338 K HN 0.760 nan 8.250 nan 0.000 0.440 339 S N 0.430 116.138 115.700 0.014 0.000 2.593 339 S HA 0.295 4.775 4.470 0.017 0.000 0.269 339 S C -0.602 174.002 174.600 0.005 0.000 1.334 339 S CA -0.200 58.004 58.200 0.007 0.000 1.015 339 S CB 0.564 63.767 63.200 0.006 0.000 0.912 339 S HN 0.641 nan 8.310 nan 0.000 0.541 340 S N 1.926 117.626 115.700 0.000 0.000 2.541 340 S HA 0.599 5.079 4.470 0.017 0.000 0.271 340 S C -2.223 172.375 174.600 -0.004 0.000 1.133 340 S CA -1.240 56.960 58.200 0.000 0.000 0.876 340 S CB 1.805 65.005 63.200 0.001 0.000 1.105 340 S HN 0.628 nan 8.310 nan 0.000 0.470 341 P HA 0.001 nan 4.420 nan 0.000 0.225 341 P C -0.178 177.117 177.300 -0.008 0.000 1.156 341 P CA 0.526 63.623 63.100 -0.005 0.000 0.787 341 P CB -0.039 31.660 31.700 -0.003 0.000 0.802 342 Q N 2.354 122.150 119.800 -0.006 0.000 2.293 342 Q HA 0.382 4.732 4.340 0.017 0.000 0.251 342 Q C -2.245 173.747 176.000 -0.014 0.000 0.930 342 Q CA -2.587 53.211 55.803 -0.008 0.000 0.893 342 Q CB -0.363 28.373 28.738 -0.004 0.000 1.215 342 Q HN 0.152 nan 8.270 nan 0.000 0.425 343 P HA 0.010 nan 4.420 nan 0.000 0.269 343 P C -1.897 175.387 177.300 -0.028 0.000 1.209 343 P CA -0.925 62.157 63.100 -0.029 0.000 0.776 343 P CB 0.112 31.793 31.700 -0.031 0.000 0.876 344 P HA 0.087 nan 4.420 nan 0.000 0.255 344 P C 0.811 178.078 177.300 -0.056 0.000 1.427 344 P CA 0.257 63.317 63.100 -0.066 0.000 0.863 344 P CB -0.515 31.120 31.700 -0.108 0.000 1.444 345 G N 0.279 109.057 108.800 -0.036 0.000 2.148 345 G HA2 -0.236 3.734 3.960 0.017 0.000 0.254 345 G HA3 -0.236 3.734 3.960 0.017 0.000 0.254 345 G C -0.028 174.858 174.900 -0.023 0.000 0.981 345 G CA -0.088 44.996 45.100 -0.027 0.000 0.670 345 G HN 0.440 nan 8.290 nan 0.000 0.528 346 I N 0.010 120.564 120.570 -0.027 0.000 2.533 346 I HA 0.544 4.724 4.170 0.017 0.000 0.290 346 I C -0.306 175.804 176.117 -0.011 0.000 1.056 346 I CA -0.825 60.462 61.300 -0.021 0.000 1.057 346 I CB 2.255 40.232 38.000 -0.038 0.000 1.240 346 I HN 0.207 nan 8.210 nan 0.000 0.423 347 E N 5.933 126.133 120.200 0.000 0.000 2.224 347 E HA 0.499 4.859 4.350 0.017 0.000 0.265 347 E C -1.791 174.818 176.600 0.015 0.000 0.878 347 E CA -0.646 55.760 56.400 0.009 0.000 0.759 347 E CB 2.283 31.991 29.700 0.014 0.000 1.164 347 E HN 0.347 nan 8.360 nan 0.000 0.414 348 V N 4.685 124.608 119.914 0.015 0.000 2.432 348 V HA 0.179 4.309 4.120 0.017 0.000 0.271 348 V C -0.065 176.050 176.094 0.035 0.000 1.046 348 V CA -0.619 61.694 62.300 0.022 0.000 0.945 348 V CB 1.294 33.121 31.823 0.007 0.000 0.992 348 V HN 0.536 nan 8.190 nan 0.000 0.471 349 V N 5.943 125.884 119.914 0.045 0.000 2.406 349 V HA 0.267 4.397 4.120 0.017 0.000 0.272 349 V C 0.306 176.436 176.094 0.060 0.000 1.043 349 V CA -0.710 61.620 62.300 0.050 0.000 0.915 349 V CB 1.239 33.093 31.823 0.051 0.000 0.988 349 V HN 0.801 nan 8.190 nan 0.000 0.466 350 Q N 3.007 122.844 119.800 0.061 0.000 2.373 350 Q HA 0.399 4.749 4.340 0.017 0.000 0.255 350 Q C -0.423 175.622 176.000 0.075 0.000 0.980 350 Q CA -0.142 55.705 55.803 0.073 0.000 0.882 350 Q CB 1.921 30.702 28.738 0.072 0.000 1.249 350 Q HN 0.530 nan 8.270 nan 0.000 0.438 351 V N 2.177 122.145 119.914 0.090 0.000 2.513 351 V HA 0.143 4.273 4.120 0.017 0.000 0.299 351 V C 0.801 176.949 176.094 0.089 0.000 1.035 351 V CA -0.368 61.986 62.300 0.089 0.000 0.889 351 V CB 1.624 33.509 31.823 0.104 0.000 0.988 351 V HN 0.792 nan 8.190 nan 0.000 0.440 352 E N 1.662 121.906 120.200 0.074 0.000 2.364 352 E HA 0.177 4.537 4.350 0.017 0.000 0.196 352 E C 0.432 177.076 176.600 0.074 0.000 0.990 352 E CA 0.341 56.783 56.400 0.069 0.000 0.886 352 E CB 0.821 30.553 29.700 0.055 0.000 0.866 352 E HN 0.559 nan 8.360 nan 0.000 0.493 353 S N 0.670 116.417 115.700 0.078 0.000 2.542 353 S HA 0.296 4.776 4.470 0.017 0.000 0.276 353 S C -2.838 171.815 174.600 0.087 0.000 1.148 353 S CA -1.329 56.921 58.200 0.084 0.000 0.886 353 S CB 1.271 64.511 63.200 0.067 0.000 1.109 353 S HN -0.102 nan 8.310 nan 0.000 0.458 354 P HA 0.582 nan 4.420 nan 0.000 0.292 354 P C -0.760 176.640 177.300 0.166 0.000 1.287 354 P CA -0.449 62.729 63.100 0.130 0.000 0.800 354 P CB 1.198 32.978 31.700 0.134 0.000 0.945 355 V N -0.171 119.842 119.914 0.164 0.000 3.160 355 V HA 0.780 4.910 4.120 0.017 0.000 0.310 355 V C 0.260 176.426 176.094 0.120 0.000 1.181 355 V CA -0.696 61.698 62.300 0.157 0.000 1.047 355 V CB 1.310 33.204 31.823 0.118 0.000 1.068 355 V HN 0.743 nan 8.190 nan 0.000 0.441 356 T N -1.004 113.531 114.554 -0.032 0.000 2.852 356 T HA 0.678 5.038 4.350 0.017 0.000 0.281 356 T C 1.304 175.794 174.700 -0.351 0.000 0.993 356 T CA 0.052 61.915 62.100 -0.395 0.000 0.933 356 T CB 1.151 69.594 68.868 -0.709 0.000 1.187 356 T HN 1.714 nan 8.240 nan 0.000 0.559 357 A N -0.083 122.425 122.820 -0.519 0.000 2.172 357 A HA 0.077 4.407 4.320 0.017 0.000 0.216 357 A C 2.138 179.489 177.584 -0.388 0.000 1.154 357 A CA 0.791 52.623 52.037 -0.342 0.000 0.701 357 A CB -0.875 17.930 19.000 -0.325 0.000 0.789 357 A HN 0.726 nan 8.150 nan 0.000 0.465 358 M N -1.757 117.478 119.600 -0.610 0.000 2.541 358 M HA 0.137 4.627 4.480 0.017 0.000 0.252 358 M C 1.498 177.509 176.300 -0.481 0.000 1.125 358 M CA 0.991 55.825 55.300 -0.778 0.000 1.091 358 M CB -0.764 30.759 32.600 -1.795 0.000 1.420 358 M HN 0.757 nan 8.290 nan 0.000 0.486 359 G N -0.044 108.609 108.800 -0.244 0.000 2.136 359 G HA2 -0.187 3.783 3.960 0.017 0.000 0.242 359 G HA3 -0.187 3.783 3.960 0.017 0.000 0.242 359 G C -0.658 174.378 174.900 0.226 0.000 0.989 359 G CA -0.338 44.767 45.100 0.009 0.000 0.682 359 G HN 0.387 nan 8.290 nan 0.000 0.522 360 W N 1.501 122.798 121.300 -0.005 0.000 2.322 360 W HA 0.597 5.268 4.660 0.019 0.000 0.307 360 W C 0.651 177.218 176.519 0.079 0.000 1.220 360 W CA -2.002 55.363 57.345 0.033 0.000 1.210 360 W CB 0.404 29.877 29.460 0.021 0.000 1.223 360 W HN 0.345 nan 8.180 nan 0.000 0.511 361 E N 2.826 123.215 120.200 0.314 0.000 2.414 361 E HA 0.074 4.434 4.350 0.017 0.000 0.263 361 E C -0.498 176.292 176.600 0.318 0.000 1.000 361 E CA -0.051 56.505 56.400 0.260 0.000 0.914 361 E CB 0.505 30.330 29.700 0.208 0.000 0.948 361 E HN 0.347 nan 8.360 nan 0.000 0.444 362 I N 3.822 124.580 120.570 0.313 0.000 2.291 362 I HA 0.303 4.483 4.170 0.017 0.000 0.292 362 I C -0.214 176.066 176.117 0.271 0.000 1.064 362 I CA -0.166 61.360 61.300 0.378 0.000 1.269 362 I CB 1.044 39.277 38.000 0.390 0.000 1.418 362 I HN 0.464 nan 8.210 nan 0.000 0.485 363 A N 8.908 131.909 122.820 0.302 0.000 2.876 363 A HA 0.475 4.805 4.320 0.017 0.000 0.309 363 A C -1.923 175.733 177.584 0.119 0.000 1.168 363 A CA -0.944 51.203 52.037 0.183 0.000 0.762 363 A CB 0.515 19.641 19.000 0.209 0.000 1.262 363 A HN 0.470 nan 8.150 nan 0.000 0.435 364 P HA -0.235 nan 4.420 nan 0.000 0.218 364 P C 1.157 178.361 177.300 -0.160 0.000 1.148 364 P CA 1.581 64.325 63.100 -0.593 0.000 0.822 364 P CB 0.223 31.539 31.700 -0.640 0.000 0.784 365 E N 0.509 120.683 120.200 -0.042 0.000 2.204 365 E HA -0.136 4.224 4.350 0.017 0.000 0.195 365 E C 2.167 178.857 176.600 0.149 0.000 0.990 365 E CA 1.657 58.086 56.400 0.048 0.000 0.821 365 E CB -1.692 28.020 29.700 0.020 0.000 0.750 365 E HN 0.236 nan 8.360 nan 0.000 0.477 366 G N 1.658 110.567 108.800 0.182 0.000 2.432 366 G HA2 -0.213 3.757 3.960 0.017 0.000 0.219 366 G HA3 -0.213 3.757 3.960 0.017 0.000 0.219 366 G C 1.553 176.263 174.900 -0.318 0.000 1.135 366 G CA 0.898 46.112 45.100 0.191 0.000 0.767 366 G HN 0.306 nan 8.290 nan 0.000 0.550 367 L N -0.600 120.345 121.223 -0.464 0.000 2.072 367 L HA 0.102 4.452 4.340 0.017 0.000 0.205 367 L C 2.459 179.218 176.870 -0.184 0.000 1.079 367 L CA 1.541 56.045 54.840 -0.560 0.000 0.752 367 L CB -0.791 41.189 42.059 -0.132 0.000 0.906 367 L HN 0.347 nan 8.230 nan 0.000 0.436 368 Y N 0.370 120.590 120.300 -0.133 0.000 2.145 368 Y HA -0.258 4.303 4.550 0.018 0.000 0.286 368 Y C 2.210 178.064 175.900 -0.077 0.000 1.145 368 Y CA 2.151 60.209 58.100 -0.070 0.000 1.148 368 Y CB -0.312 38.122 38.460 -0.042 0.000 0.981 368 Y HN 0.290 nan 8.280 nan 0.000 0.507 369 D N 0.307 120.708 120.400 0.002 0.000 2.144 369 D HA -0.180 4.470 4.640 0.017 0.000 0.199 369 D C 2.151 178.327 176.300 -0.208 0.000 0.984 369 D CA 1.401 55.352 54.000 -0.081 0.000 0.834 369 D CB -0.528 40.319 40.800 0.079 0.000 0.955 369 D HN 0.421 nan 8.370 nan 0.000 0.465 370 L N 0.690 121.777 121.223 -0.227 0.000 1.994 370 L HA -0.128 4.222 4.340 0.017 0.000 0.208 370 L C 2.192 178.896 176.870 -0.276 0.000 1.071 370 L CA 1.490 56.176 54.840 -0.257 0.000 0.745 370 L CB -0.665 41.209 42.059 -0.307 0.000 0.892 370 L HN -0.008 nan 8.230 nan 0.000 0.431 371 L N -1.364 119.699 121.223 -0.267 0.000 2.046 371 L HA -0.225 4.125 4.340 0.017 0.000 0.208 371 L C 2.557 179.282 176.870 -0.242 0.000 1.077 371 L CA 1.102 55.808 54.840 -0.223 0.000 0.747 371 L CB -0.620 41.340 42.059 -0.165 0.000 0.896 371 L HN 0.337 nan 8.230 nan 0.000 0.432 372 M N -0.413 118.973 119.600 -0.356 0.000 2.175 372 M HA -0.070 4.420 4.480 0.017 0.000 0.264 372 M C 2.391 178.569 176.300 -0.203 0.000 1.063 372 M CA 1.741 56.846 55.300 -0.325 0.000 1.119 372 M CB -1.691 30.623 32.600 -0.476 0.000 1.377 372 M HN 0.305 nan 8.290 nan 0.000 0.415 373 G N 0.369 109.052 108.800 -0.195 0.000 2.404 373 G HA2 -0.142 3.828 3.960 0.017 0.000 0.215 373 G HA3 -0.142 3.828 3.960 0.017 0.000 0.215 373 G C 1.686 176.534 174.900 -0.086 0.000 1.174 373 G CA 0.450 45.465 45.100 -0.141 0.000 0.780 373 G HN 0.417 nan 8.290 nan 0.000 0.537 374 I N 0.855 121.375 120.570 -0.084 0.000 2.179 374 I HA -0.179 4.001 4.170 0.017 0.000 0.242 374 I C 2.992 179.136 176.117 0.045 0.000 1.088 374 I CA 1.515 62.826 61.300 0.020 0.000 1.357 374 I CB -0.503 37.441 38.000 -0.093 0.000 1.051 374 I HN 0.102 nan 8.210 nan 0.000 0.409 375 T N 0.397 114.933 114.554 -0.030 0.000 2.746 375 T HA -0.152 4.208 4.350 0.017 0.000 0.267 375 T C 2.031 176.711 174.700 -0.033 0.000 1.039 375 T CA 1.251 63.338 62.100 -0.021 0.000 1.142 375 T CB -0.205 68.631 68.868 -0.054 0.000 0.866 375 T HN 0.306 nan 8.240 nan 0.000 0.444 376 R N 0.376 120.834 120.500 -0.070 0.000 2.090 376 R HA -0.013 4.337 4.340 0.017 0.000 0.228 376 R C 2.706 178.936 176.300 -0.116 0.000 1.110 376 R CA 1.457 57.508 56.100 -0.082 0.000 0.973 376 R CB -0.499 29.746 30.300 -0.091 0.000 0.869 376 R HN 0.312 nan 8.270 nan 0.000 0.440 377 T N -0.321 114.129 114.554 -0.173 0.000 2.851 377 T HA -0.076 4.284 4.350 0.017 0.000 0.262 377 T C 0.882 175.277 174.700 -0.507 0.000 1.043 377 T CA 1.190 63.063 62.100 -0.379 0.000 1.140 377 T CB -0.090 68.456 68.868 -0.537 0.000 0.872 377 T HN 0.241 nan 8.240 nan 0.000 0.446 378 Y N 0.826 121.118 120.300 -0.012 0.000 2.467 378 Y HA 0.493 5.049 4.550 0.009 0.000 0.250 378 Y C 1.326 177.223 175.900 -0.005 0.000 1.155 378 Y CA -0.285 57.812 58.100 -0.005 0.000 1.249 378 Y CB 0.301 38.761 38.460 -0.000 0.000 1.146 378 Y HN 0.356 nan 8.280 nan 0.000 0.524 379 G N 1.062 109.910 108.800 0.079 0.000 2.662 379 G HA2 -0.226 3.744 3.960 0.017 0.000 0.686 379 G HA3 -0.226 3.744 3.960 0.017 0.000 0.686 379 G C -0.607 174.324 174.900 0.052 0.000 1.271 379 G CA -0.967 44.166 45.100 0.055 0.000 0.816 379 G HN 0.144 nan 8.290 nan 0.000 0.608 380 K N 0.905 121.325 120.400 0.033 0.000 2.278 380 K HA 0.344 4.674 4.320 0.017 0.000 0.237 380 K C 0.816 177.441 176.600 0.043 0.000 1.229 380 K CA -0.566 55.737 56.287 0.028 0.000 1.155 380 K CB -0.682 31.827 32.500 0.015 0.000 1.590 380 K HN 0.576 nan 8.250 nan 0.000 0.290 381 L N 0.310 121.568 121.223 0.058 0.000 2.416 381 L HA 0.661 5.011 4.340 0.017 0.000 0.262 381 L C -2.670 174.249 176.870 0.081 0.000 1.093 381 L CA -3.326 51.558 54.840 0.075 0.000 0.801 381 L CB -0.685 41.424 42.059 0.084 0.000 1.191 381 L HN 0.126 nan 8.230 nan 0.000 0.459 382 P HA 0.340 nan 4.420 nan 0.000 0.267 382 P C -0.733 176.656 177.300 0.149 0.000 1.205 382 P CA 0.590 63.752 63.100 0.102 0.000 0.765 382 P CB 0.424 32.230 31.700 0.177 0.000 0.828 383 I N 3.703 124.287 120.570 0.023 0.000 2.545 383 I HA 0.362 4.542 4.170 0.017 0.000 0.292 383 I C -0.731 175.349 176.117 -0.061 0.000 1.040 383 I CA -0.834 60.523 61.300 0.094 0.000 1.068 383 I CB 1.725 39.773 38.000 0.079 0.000 1.251 383 I HN 0.263 nan 8.210 nan 0.000 0.424 384 Y N 5.537 125.917 120.300 0.133 0.000 2.376 384 Y HA 0.483 5.042 4.550 0.016 0.000 0.340 384 Y C 0.038 176.038 175.900 0.166 0.000 0.965 384 Y CA -0.650 57.510 58.100 0.099 0.000 1.078 384 Y CB 1.846 40.314 38.460 0.013 0.000 1.193 384 Y HN 0.340 nan 8.280 nan 0.000 0.452 385 I N 3.620 124.387 120.570 0.329 0.000 2.329 385 I HA 0.027 4.207 4.170 0.017 0.000 0.295 385 I C 0.934 177.205 176.117 0.257 0.000 1.109 385 I CA 0.123 61.586 61.300 0.271 0.000 1.297 385 I CB 0.582 38.764 38.000 0.303 0.000 1.433 385 I HN 0.803 nan 8.210 nan 0.000 0.509 386 T N 1.436 116.100 114.554 0.182 0.000 3.113 386 T HA 0.170 4.530 4.350 0.017 0.000 0.256 386 T C 0.508 175.253 174.700 0.075 0.000 1.131 386 T CA 0.322 62.444 62.100 0.038 0.000 1.074 386 T CB -0.019 68.802 68.868 -0.078 0.000 0.944 386 T HN 0.552 nan 8.240 nan 0.000 0.516 387 E N 0.461 120.708 120.200 0.079 0.000 2.388 387 E HA 0.523 4.883 4.350 0.017 0.000 0.289 387 E C -1.695 174.836 176.600 -0.114 0.000 0.944 387 E CA -0.796 55.647 56.400 0.073 0.000 0.792 387 E CB 1.680 31.410 29.700 0.049 0.000 1.239 387 E HN 0.186 nan 8.360 nan 0.000 0.412 388 N N 1.172 119.839 118.700 -0.056 0.000 2.666 388 N HA 0.594 5.344 4.740 0.017 0.000 0.260 388 N C -1.288 174.405 175.510 0.305 0.000 1.077 388 N CA 0.010 53.027 53.050 -0.055 0.000 1.026 388 N CB 1.987 40.631 38.487 0.262 0.000 1.653 388 N HN 0.676 nan 8.380 nan 0.000 0.533 389 G N 0.666 109.598 108.800 0.221 0.000 2.341 389 G HA2 0.811 4.781 3.960 0.017 0.000 0.299 389 G HA3 0.811 4.781 3.960 0.017 0.000 0.299 389 G C -1.920 172.805 174.900 -0.290 0.000 1.274 389 G CA 0.008 45.175 45.100 0.111 0.000 0.853 389 G HN 0.948 nan 8.290 nan 0.000 0.493 390 A N -1.539 121.055 122.820 -0.377 0.000 2.594 390 A HA 0.999 5.329 4.320 0.017 0.000 0.295 390 A C -0.467 176.527 177.584 -0.983 0.000 1.071 390 A CA 0.285 51.866 52.037 -0.760 0.000 0.685 390 A CB 1.310 19.576 19.000 -1.224 0.000 1.285 390 A HN 2.440 nan 8.150 nan 0.000 0.405 391 A N 0.764 122.666 122.820 -1.530 0.000 2.288 391 A HA 0.858 5.188 4.320 0.017 0.000 0.320 391 A C -1.200 175.713 177.584 -1.119 0.000 1.217 391 A CA -0.188 51.012 52.037 -1.394 0.000 0.840 391 A CB 0.017 18.022 19.000 -1.658 0.000 1.179 391 A HN 0.870 nan 8.150 nan 0.000 0.504 392 F N 0.086 119.839 119.950 -0.329 0.000 2.613 392 F HA 0.328 4.865 4.527 0.017 0.000 0.310 392 F C -0.010 175.725 175.800 -0.108 0.000 1.085 392 F CA -0.959 56.930 58.000 -0.185 0.000 0.945 392 F CB 2.050 40.973 39.000 -0.128 0.000 1.298 392 F HN 0.646 nan 8.300 nan 0.000 0.455 393 D N 1.933 122.417 120.400 0.140 0.000 2.498 393 D HA 0.055 4.705 4.640 0.017 0.000 0.229 393 D C -0.741 175.627 176.300 0.113 0.000 1.188 393 D CA -0.068 53.987 54.000 0.093 0.000 1.028 393 D CB -0.318 40.521 40.800 0.065 0.000 1.087 393 D HN 0.265 nan 8.370 nan 0.000 0.510 394 D N 2.873 123.363 120.400 0.151 0.000 2.341 394 D HA 0.205 4.855 4.640 0.017 0.000 0.245 394 D C 0.204 176.607 176.300 0.172 0.000 1.106 394 D CA 0.063 54.158 54.000 0.159 0.000 0.905 394 D CB 1.028 41.973 40.800 0.242 0.000 1.202 394 D HN 0.517 nan 8.370 nan 0.000 0.426 395 Q N 0.670 120.489 119.800 0.033 0.000 2.320 395 Q HA 0.372 4.722 4.340 0.017 0.000 0.272 395 Q C -2.829 173.060 176.000 -0.186 0.000 1.023 395 Q CA -1.743 54.037 55.803 -0.038 0.000 0.855 395 Q CB 1.932 30.677 28.738 0.012 0.000 1.367 395 Q HN 0.091 nan 8.270 nan 0.000 0.406 396 P HA 0.012 nan 4.420 nan 0.000 0.271 396 P C -0.759 176.457 177.300 -0.140 0.000 1.218 396 P CA 0.029 62.958 63.100 -0.285 0.000 0.780 396 P CB 0.513 32.025 31.700 -0.313 0.000 0.901 397 D N 0.422 120.756 120.400 -0.110 0.000 2.478 397 D HA 0.032 4.682 4.640 0.017 0.000 0.269 397 D C 0.976 177.243 176.300 -0.056 0.000 1.232 397 D CA -0.280 53.680 54.000 -0.067 0.000 1.059 397 D CB 0.085 40.853 40.800 -0.053 0.000 1.104 397 D HN 0.314 nan 8.370 nan 0.000 0.566 398 Q N -0.971 118.806 119.800 -0.038 0.000 2.297 398 Q HA -0.132 4.218 4.340 0.017 0.000 0.208 398 Q C 1.396 177.378 176.000 -0.031 0.000 0.981 398 Q CA 1.281 57.066 55.803 -0.030 0.000 0.876 398 Q CB -0.113 28.613 28.738 -0.021 0.000 0.921 398 Q HN 0.489 nan 8.270 nan 0.000 0.446 399 S N -1.511 114.167 115.700 -0.035 0.000 2.548 399 S HA 0.161 4.641 4.470 0.017 0.000 0.215 399 S C 1.136 175.712 174.600 -0.041 0.000 0.976 399 S CA 0.712 58.893 58.200 -0.032 0.000 0.908 399 S CB 0.213 63.397 63.200 -0.028 0.000 0.781 399 S HN 0.587 nan 8.310 nan 0.000 0.519 400 G N 0.545 109.310 108.800 -0.059 0.000 2.157 400 G HA2 -0.187 3.783 3.960 0.017 0.000 0.239 400 G HA3 -0.187 3.783 3.960 0.017 0.000 0.239 400 G C -0.202 174.638 174.900 -0.100 0.000 0.982 400 G CA 0.025 45.079 45.100 -0.078 0.000 0.650 400 G HN 0.533 nan 8.290 nan 0.000 0.527 401 Q N -0.453 119.294 119.800 -0.088 0.000 2.230 401 Q HA 0.656 5.006 4.340 0.017 0.000 0.248 401 Q C 0.143 176.069 176.000 -0.124 0.000 0.915 401 Q CA -0.401 55.351 55.803 -0.085 0.000 0.900 401 Q CB 2.101 30.811 28.738 -0.048 0.000 1.229 401 Q HN 0.286 nan 8.270 nan 0.000 0.439 402 V N 3.552 123.393 119.914 -0.121 0.000 2.293 402 V HA 0.347 4.477 4.120 0.017 0.000 0.275 402 V C -0.724 175.343 176.094 -0.045 0.000 1.021 402 V CA -0.902 61.317 62.300 -0.135 0.000 0.815 402 V CB 0.832 32.536 31.823 -0.199 0.000 1.025 402 V HN 0.658 nan 8.190 nan 0.000 0.448 403 N N 4.504 123.179 118.700 -0.042 0.000 2.437 403 N HA 0.317 5.067 4.740 0.017 0.000 0.259 403 N C -0.648 174.846 175.510 -0.027 0.000 0.983 403 N CA -0.360 52.678 53.050 -0.020 0.000 0.937 403 N CB 1.875 40.347 38.487 -0.025 0.000 1.122 403 N HN 0.763 nan 8.380 nan 0.000 0.499 404 D N 1.679 122.071 120.400 -0.015 0.000 2.634 404 D HA 0.162 4.812 4.640 0.017 0.000 0.318 404 D C -1.833 174.402 176.300 -0.107 0.000 1.226 404 D CA -1.483 52.490 54.000 -0.046 0.000 0.899 404 D CB 1.109 41.927 40.800 0.030 0.000 1.025 404 D HN 0.236 nan 8.370 nan 0.000 0.501 405 P HA -0.226 nan 4.420 nan 0.000 0.217 405 P C 1.288 178.444 177.300 -0.240 0.000 1.148 405 P CA 1.195 64.201 63.100 -0.157 0.000 0.828 405 P CB 0.494 32.122 31.700 -0.120 0.000 0.783 406 Q N -0.446 119.112 119.800 -0.404 0.000 2.119 406 Q HA -0.120 4.230 4.340 0.017 0.000 0.201 406 Q C 2.535 178.226 176.000 -0.515 0.000 0.972 406 Q CA 1.027 56.438 55.803 -0.653 0.000 0.847 406 Q CB -0.323 27.582 28.738 -1.388 0.000 0.903 406 Q HN 0.238 nan 8.270 nan 0.000 0.433 407 R N 0.364 120.657 120.500 -0.345 0.000 2.090 407 R HA -0.090 4.260 4.340 0.017 0.000 0.228 407 R C 2.087 178.405 176.300 0.030 0.000 1.110 407 R CA 0.757 56.887 56.100 0.051 0.000 0.973 407 R CB 0.040 30.453 30.300 0.188 0.000 0.869 407 R HN 0.061 nan 8.270 nan 0.000 0.440 408 V N 0.286 120.138 119.914 -0.103 0.000 2.343 408 V HA -0.161 3.969 4.120 0.017 0.000 0.247 408 V C 2.354 178.231 176.094 -0.361 0.000 1.051 408 V CA 2.085 64.154 62.300 -0.384 0.000 1.036 408 V CB -0.824 30.703 31.823 -0.494 0.000 0.654 408 V HN 0.657 nan 8.190 nan 0.000 0.451 409 G N -1.593 107.101 108.800 -0.176 0.000 2.422 409 G HA2 -0.334 3.636 3.960 0.017 0.000 0.218 409 G HA3 -0.334 3.636 3.960 0.017 0.000 0.218 409 G C 1.543 176.483 174.900 0.067 0.000 1.146 409 G CA 1.111 46.171 45.100 -0.066 0.000 0.769 409 G HN 0.552 nan 8.290 nan 0.000 0.547 410 Y N 0.645 120.948 120.300 0.005 0.000 2.145 410 Y HA -0.043 4.517 4.550 0.016 0.000 0.286 410 Y C 2.432 178.435 175.900 0.172 0.000 1.145 410 Y CA 1.548 59.711 58.100 0.105 0.000 1.148 410 Y CB -0.355 38.098 38.460 -0.012 0.000 0.981 410 Y HN 0.203 nan 8.280 nan 0.000 0.507 411 F N 0.276 120.438 119.950 0.352 0.000 2.186 411 F HA -0.250 4.287 4.527 0.016 0.000 0.299 411 F C 2.752 178.724 175.800 0.285 0.000 1.090 411 F CA 1.525 59.723 58.000 0.332 0.000 1.307 411 F CB -0.502 38.630 39.000 0.219 0.000 1.019 411 F HN 0.132 nan 8.300 nan 0.000 0.489 412 Q N 0.518 120.462 119.800 0.239 0.000 2.061 412 Q HA -0.161 4.189 4.340 0.017 0.000 0.204 412 Q C 2.430 178.592 176.000 0.271 0.000 0.984 412 Q CA 1.890 57.887 55.803 0.324 0.000 0.846 412 Q CB -0.578 28.245 28.738 0.142 0.000 0.902 412 Q HN 0.409 nan 8.270 nan 0.000 0.421 413 G N -1.008 107.896 108.800 0.172 0.000 2.402 413 G HA2 -0.236 3.734 3.960 0.017 0.000 0.216 413 G HA3 -0.236 3.734 3.960 0.017 0.000 0.216 413 G C 0.745 175.658 174.900 0.021 0.000 1.162 413 G CA 0.990 46.125 45.100 0.059 0.000 0.777 413 G HN 0.433 nan 8.290 nan 0.000 0.539 414 H N 0.030 119.158 119.070 0.097 0.000 2.395 414 H HA 0.172 4.738 4.556 0.016 0.000 0.299 414 H C 2.521 178.014 175.328 0.275 0.000 1.070 414 H CA 0.910 57.068 56.048 0.184 0.000 1.356 414 H CB -0.029 29.856 29.762 0.204 0.000 1.401 414 H HN 0.298 nan 8.280 nan 0.000 0.524 415 I N -0.098 120.710 120.570 0.396 0.000 2.394 415 I HA -0.156 4.024 4.170 0.017 0.000 0.251 415 I C 2.574 178.898 176.117 0.344 0.000 1.136 415 I CA 1.112 62.590 61.300 0.296 0.000 1.425 415 I CB -0.324 37.854 38.000 0.297 0.000 1.079 415 I HN 0.362 nan 8.210 nan 0.000 0.425 416 G N 0.486 109.449 108.800 0.271 0.000 2.402 416 G HA2 -0.211 3.759 3.960 0.017 0.000 0.216 416 G HA3 -0.211 3.759 3.960 0.017 0.000 0.216 416 G C 1.861 176.834 174.900 0.122 0.000 1.162 416 G CA 0.760 45.969 45.100 0.181 0.000 0.777 416 G HN 0.475 nan 8.290 nan 0.000 0.539 417 A N 1.133 124.024 122.820 0.118 0.000 1.930 417 A HA 0.316 4.646 4.320 0.017 0.000 0.217 417 A C 2.790 180.500 177.584 0.210 0.000 1.175 417 A CA 2.095 54.202 52.037 0.117 0.000 0.627 417 A CB -0.694 18.349 19.000 0.071 0.000 0.815 417 A HN 0.727 nan 8.150 nan 0.000 0.443 418 A N -0.229 122.737 122.820 0.243 0.000 1.933 418 A HA -0.137 4.193 4.320 0.017 0.000 0.218 418 A C 2.173 179.854 177.584 0.161 0.000 1.175 418 A CA 2.037 54.235 52.037 0.267 0.000 0.628 418 A CB -0.413 18.824 19.000 0.395 0.000 0.814 418 A HN 0.445 nan 8.150 nan 0.000 0.444 419 R N 0.092 120.640 120.500 0.081 0.000 2.096 419 R HA -0.029 4.321 4.340 0.017 0.000 0.235 419 R C 2.219 178.424 176.300 -0.159 0.000 1.127 419 R CA 1.717 57.634 56.100 -0.305 0.000 0.968 419 R CB -0.470 29.585 30.300 -0.408 0.000 0.861 419 R HN 0.553 nan 8.270 nan 0.000 0.440 420 R N -0.437 120.061 120.500 -0.003 0.000 2.096 420 R HA -0.033 4.317 4.340 0.017 0.000 0.235 420 R C 2.200 178.632 176.300 0.220 0.000 1.127 420 R CA 1.317 57.452 56.100 0.059 0.000 0.968 420 R CB -0.425 29.867 30.300 -0.013 0.000 0.861 420 R HN 0.295 nan 8.270 nan 0.000 0.440 421 A N 1.417 124.398 122.820 0.268 0.000 1.902 421 A HA -0.145 4.185 4.320 0.017 0.000 0.217 421 A C 2.157 179.746 177.584 0.009 0.000 1.181 421 A CA 0.965 53.053 52.037 0.085 0.000 0.623 421 A CB -0.563 18.424 19.000 -0.021 0.000 0.818 421 A HN 0.253 nan 8.150 nan 0.000 0.443 422 L N -0.696 120.517 121.223 -0.017 0.000 2.012 422 L HA -0.221 4.129 4.340 0.017 0.000 0.210 422 L C 2.964 179.794 176.870 -0.066 0.000 1.073 422 L CA 1.522 56.325 54.840 -0.061 0.000 0.748 422 L CB -0.466 41.495 42.059 -0.163 0.000 0.891 422 L HN 0.445 nan 8.230 nan 0.000 0.431 423 A N -0.885 121.887 122.820 -0.080 0.000 1.972 423 A HA -0.224 4.106 4.320 0.017 0.000 0.219 423 A C 1.533 179.108 177.584 -0.015 0.000 1.169 423 A CA 1.882 53.882 52.037 -0.062 0.000 0.635 423 A CB -0.427 18.530 19.000 -0.072 0.000 0.810 423 A HN 0.468 nan 8.150 nan 0.000 0.446 424 D N -1.624 118.791 120.400 0.025 0.000 2.325 424 D HA 0.334 4.984 4.640 0.017 0.000 0.225 424 D C 1.211 177.510 176.300 -0.002 0.000 1.096 424 D CA 1.060 55.083 54.000 0.037 0.000 0.844 424 D CB 0.278 41.153 40.800 0.125 0.000 0.925 424 D HN 0.571 nan 8.370 nan 0.000 0.513 425 G N -0.529 108.261 108.800 -0.017 0.000 2.192 425 G HA2 -0.230 3.741 3.960 0.017 0.000 0.193 425 G HA3 -0.230 3.741 3.960 0.017 0.000 0.193 425 G C 0.266 175.149 174.900 -0.029 0.000 0.999 425 G CA -0.183 44.903 45.100 -0.023 0.000 0.659 425 G HN 0.226 nan 8.290 nan 0.000 0.503 426 V N 1.596 121.487 119.914 -0.038 0.000 2.530 426 V HA 0.421 4.551 4.120 0.017 0.000 0.282 426 V C 0.569 176.658 176.094 -0.008 0.000 1.048 426 V CA 0.168 62.448 62.300 -0.033 0.000 0.997 426 V CB 1.687 33.480 31.823 -0.050 0.000 0.987 426 V HN 0.294 nan 8.190 nan 0.000 0.477 427 D N 4.192 124.591 120.400 -0.002 0.000 2.688 427 D HA 0.127 4.777 4.640 0.017 0.000 0.228 427 D C -0.269 176.023 176.300 -0.012 0.000 1.116 427 D CA -0.324 53.676 54.000 0.001 0.000 1.023 427 D CB -0.078 40.725 40.800 0.006 0.000 1.100 427 D HN 0.349 nan 8.370 nan 0.000 0.487 428 L N 2.982 124.223 121.223 0.030 0.000 2.369 428 L HA 0.264 4.614 4.340 0.017 0.000 0.279 428 L C 1.019 177.927 176.870 0.063 0.000 1.108 428 L CA 0.174 55.057 54.840 0.071 0.000 0.852 428 L CB 0.639 42.825 42.059 0.213 0.000 1.169 428 L HN 0.104 nan 8.230 nan 0.000 0.452 429 R N 3.763 124.066 120.500 -0.329 0.000 2.237 429 R HA 0.479 4.829 4.340 0.017 0.000 0.195 429 R C 0.497 176.233 176.300 -0.940 0.000 0.956 429 R CA 0.489 56.229 56.100 -0.600 0.000 1.029 429 R CB 0.239 29.897 30.300 -1.069 0.000 0.972 429 R HN 0.740 nan 8.270 nan 0.000 0.493 430 G N -0.459 107.808 108.800 -0.889 0.000 2.576 430 G HA2 0.412 4.382 3.960 0.017 0.000 0.290 430 G HA3 0.412 4.382 3.960 0.017 0.000 0.290 430 G C -2.228 172.489 174.900 -0.305 0.000 1.442 430 G CA -0.546 43.946 45.100 -1.013 0.000 0.792 430 G HN 0.037 nan 8.290 nan 0.000 0.491 431 Y N 0.193 120.240 120.300 -0.422 0.000 2.396 431 Y HA 0.683 5.242 4.550 0.016 0.000 0.332 431 Y C -1.885 174.063 175.900 0.079 0.000 1.034 431 Y CA -1.162 56.981 58.100 0.071 0.000 1.057 431 Y CB 1.808 40.410 38.460 0.236 0.000 1.220 431 Y HN 0.518 nan 8.280 nan 0.000 0.440 432 Y N 4.691 124.859 120.300 -0.221 0.000 2.328 432 Y HA 0.682 5.242 4.550 0.017 0.000 0.333 432 Y C 0.212 176.000 175.900 -0.187 0.000 0.958 432 Y CA -0.946 57.124 58.100 -0.050 0.000 1.167 432 Y CB 1.601 40.072 38.460 0.017 0.000 1.151 432 Y HN 0.808 nan 8.280 nan 0.000 0.470 433 A N 4.401 127.266 122.820 0.076 0.000 2.454 433 A HA 0.076 4.406 4.320 0.017 0.000 0.260 433 A C -0.657 177.097 177.584 0.283 0.000 1.106 433 A CA -0.412 51.713 52.037 0.146 0.000 0.780 433 A CB 0.193 19.067 19.000 -0.210 0.000 1.044 433 A HN 0.856 nan 8.150 nan 0.000 0.498 434 W N 3.926 125.379 121.300 0.256 0.000 2.342 434 W HA 0.488 5.159 4.660 0.018 0.000 0.310 434 W C -0.339 176.409 176.519 0.381 0.000 1.128 434 W CA -0.077 57.425 57.345 0.261 0.000 1.322 434 W CB 1.379 30.989 29.460 0.250 0.000 1.251 434 W HN 0.686 nan 8.180 nan 0.000 0.439 435 S N 4.374 120.009 115.700 -0.109 0.000 2.599 435 S HA 0.274 4.754 4.470 0.017 0.000 0.287 435 S C 0.483 174.963 174.600 -0.200 0.000 1.105 435 S CA -0.739 57.093 58.200 -0.614 0.000 0.899 435 S CB 1.604 63.975 63.200 -1.381 0.000 1.100 435 S HN 0.524 nan 8.310 nan 0.000 0.482 436 L N 3.150 124.276 121.223 -0.162 0.000 2.013 436 L HA 0.227 4.577 4.340 0.017 0.000 0.212 436 L C -0.084 176.760 176.870 -0.043 0.000 1.073 436 L CA 2.006 56.832 54.840 -0.022 0.000 0.753 436 L CB -0.371 41.716 42.059 0.048 0.000 0.890 436 L HN 0.639 nan 8.230 nan 0.000 0.432 437 L N -0.232 120.924 121.223 -0.112 0.000 2.381 437 L HA 0.343 4.694 4.340 0.017 0.000 0.268 437 L C -0.678 176.164 176.870 -0.045 0.000 0.997 437 L CA -1.269 53.531 54.840 -0.065 0.000 0.818 437 L CB 1.484 43.507 42.059 -0.060 0.000 1.310 437 L HN -0.140 nan 8.230 nan 0.000 0.416 438 D N 3.213 123.619 120.400 0.010 0.000 2.571 438 D HA 0.055 4.705 4.640 0.017 0.000 0.231 438 D C -0.320 176.161 176.300 0.301 0.000 1.133 438 D CA 0.776 54.851 54.000 0.126 0.000 0.862 438 D CB 0.373 41.207 40.800 0.057 0.000 1.179 438 D HN 0.667 nan 8.370 nan 0.000 0.474 439 N N 0.171 119.064 118.700 0.322 0.000 3.439 439 N HA 0.186 4.936 4.740 0.017 0.000 0.313 439 N C -1.065 174.487 175.510 0.070 0.000 1.598 439 N CA -0.783 52.447 53.050 0.299 0.000 0.830 439 N CB 0.525 39.054 38.487 0.070 0.000 1.849 439 N HN 0.207 nan 8.380 nan 0.000 0.598 440 F N 1.690 121.447 119.950 -0.323 0.000 2.462 440 F HA 0.188 4.725 4.527 0.016 0.000 0.360 440 F C 0.672 176.033 175.800 -0.731 0.000 1.134 440 F CA -0.318 57.196 58.000 -0.811 0.000 1.148 440 F CB 0.351 38.874 39.000 -0.795 0.000 1.147 440 F HN 0.540 nan 8.300 nan 0.000 0.550 441 E N 7.283 126.913 120.200 -0.950 0.000 2.261 441 E HA 0.160 4.520 4.350 0.017 0.000 0.308 441 E C -0.134 176.003 176.600 -0.771 0.000 1.400 441 E CA -0.029 55.952 56.400 -0.698 0.000 1.542 441 E CB -0.555 29.014 29.700 -0.218 0.000 1.369 441 E HN 0.705 nan 8.360 nan 0.000 0.493 442 W N 0.921 121.602 121.300 -1.031 0.000 1.933 442 W HA -0.476 4.194 4.660 0.018 0.000 0.279 442 W C 1.872 178.109 176.519 -0.470 0.000 1.131 442 W CA 1.031 57.882 57.345 -0.823 0.000 1.071 442 W CB -1.658 27.401 29.460 -0.667 0.000 0.881 442 W HN 0.329 nan 8.180 nan 0.000 0.547 443 A N -0.071 122.978 122.820 0.382 0.000 2.070 443 A HA -0.163 4.167 4.320 0.017 0.000 0.220 443 A C 1.627 179.294 177.584 0.139 0.000 1.159 443 A CA 2.015 54.292 52.037 0.399 0.000 0.656 443 A CB -0.575 18.782 19.000 0.595 0.000 0.800 443 A HN 0.488 nan 8.150 nan 0.000 0.453 444 E N -0.659 119.547 120.200 0.009 0.000 2.435 444 E HA 0.199 4.559 4.350 0.017 0.000 0.195 444 E C 1.524 178.000 176.600 -0.206 0.000 1.029 444 E CA 0.609 56.972 56.400 -0.062 0.000 0.865 444 E CB -0.487 29.182 29.700 -0.051 0.000 0.833 444 E HN 0.643 nan 8.360 nan 0.000 0.510 445 G N 1.406 109.920 108.800 -0.476 0.000 2.566 445 G HA2 -0.350 3.620 3.960 0.017 0.000 0.280 445 G HA3 -0.350 3.620 3.960 0.017 0.000 0.280 445 G C 0.205 174.691 174.900 -0.690 0.000 1.225 445 G CA 0.437 45.164 45.100 -0.622 0.000 0.966 445 G HN 0.330 nan 8.290 nan 0.000 0.560 446 Y N 1.745 121.947 120.300 -0.163 0.000 2.495 446 Y HA 0.372 4.933 4.550 0.017 0.000 0.293 446 Y C 2.627 178.466 175.900 -0.101 0.000 1.186 446 Y CA 0.867 58.836 58.100 -0.218 0.000 1.266 446 Y CB 0.220 38.445 38.460 -0.393 0.000 1.101 446 Y HN 0.588 nan 8.280 nan 0.000 0.517 447 S N -1.213 114.480 115.700 -0.012 0.000 2.562 447 S HA 0.086 4.566 4.470 0.017 0.000 0.221 447 S C 0.458 175.047 174.600 -0.019 0.000 0.975 447 S CA 0.043 58.247 58.200 0.007 0.000 0.918 447 S CB 0.063 63.258 63.200 -0.009 0.000 0.772 447 S HN -0.033 nan 8.310 nan 0.000 0.531 448 K N 1.700 122.078 120.400 -0.037 0.000 2.426 448 K HA 0.450 4.780 4.320 0.017 0.000 0.254 448 K C -1.021 175.591 176.600 0.020 0.000 0.936 448 K CA -0.239 56.009 56.287 -0.065 0.000 0.801 448 K CB 1.941 34.391 32.500 -0.083 0.000 1.139 448 K HN 0.210 nan 8.250 nan 0.000 0.424 449 R N 2.371 122.852 120.500 -0.032 0.000 2.310 449 R HA 0.359 4.709 4.340 0.017 0.000 0.324 449 R C 0.111 176.395 176.300 -0.025 0.000 0.955 449 R CA -0.277 55.858 56.100 0.059 0.000 0.830 449 R CB 0.575 30.924 30.300 0.082 0.000 1.154 449 R HN 0.506 nan 8.270 nan 0.000 0.458 450 F N 0.279 120.257 119.950 0.046 0.000 2.678 450 F HA 0.238 4.775 4.527 0.017 0.000 0.305 450 F C 1.614 177.451 175.800 0.061 0.000 1.090 450 F CA -0.288 57.759 58.000 0.079 0.000 1.272 450 F CB 0.893 40.037 39.000 0.240 0.000 1.060 450 F HN 0.604 nan 8.300 nan 0.000 0.576 451 G N 0.890 109.801 108.800 0.186 0.000 2.569 451 G HA2 0.304 4.274 3.960 0.017 0.000 0.249 451 G HA3 0.304 4.274 3.960 0.017 0.000 0.249 451 G C 0.993 175.995 174.900 0.170 0.000 1.216 451 G CA -0.373 44.794 45.100 0.112 0.000 0.845 451 G HN 0.387 nan 8.290 nan 0.000 0.568 452 I N -1.755 118.907 120.570 0.153 0.000 3.860 452 I HA 0.426 4.606 4.170 0.017 0.000 0.319 452 I C 0.158 176.362 176.117 0.145 0.000 1.279 452 I CA 0.129 61.538 61.300 0.182 0.000 1.220 452 I CB 0.024 38.110 38.000 0.143 0.000 1.027 452 I HN 0.092 nan 8.210 nan 0.000 0.428 453 I N 1.010 121.645 120.570 0.109 0.000 2.436 453 I HA 0.285 4.465 4.170 0.017 0.000 0.289 453 I C -0.954 175.221 176.117 0.097 0.000 1.010 453 I CA -0.930 60.427 61.300 0.094 0.000 1.098 453 I CB 1.749 39.777 38.000 0.047 0.000 1.266 453 I HN 0.003 nan 8.210 nan 0.000 0.434 454 Y N 7.009 127.303 120.300 -0.010 0.000 2.359 454 Y HA 0.424 4.984 4.550 0.017 0.000 0.330 454 Y C -0.566 175.260 175.900 -0.123 0.000 1.143 454 Y CA -0.036 58.040 58.100 -0.040 0.000 1.318 454 Y CB 0.976 39.423 38.460 -0.022 0.000 1.234 454 Y HN 0.238 nan 8.280 nan 0.000 0.522 455 V N 6.545 126.051 119.914 -0.681 0.000 2.444 455 V HA 0.151 4.281 4.120 0.017 0.000 0.294 455 V C -0.704 174.783 176.094 -1.011 0.000 1.022 455 V CA -1.109 60.747 62.300 -0.740 0.000 0.850 455 V CB 1.594 32.863 31.823 -0.924 0.000 0.992 455 V HN 0.736 nan 8.190 nan 0.000 0.426 456 D N 3.823 123.925 120.400 -0.497 0.000 2.365 456 D HA 0.219 4.869 4.640 0.017 0.000 0.237 456 D C 0.594 176.675 176.300 -0.365 0.000 1.190 456 D CA -0.180 53.656 54.000 -0.274 0.000 0.867 456 D CB 0.889 41.684 40.800 -0.008 0.000 1.050 456 D HN 0.432 nan 8.370 nan 0.000 0.491 457 F N 1.969 121.824 119.950 -0.159 0.000 2.641 457 F HA -0.011 4.526 4.527 0.017 0.000 0.298 457 F C 2.124 177.839 175.800 -0.142 0.000 1.146 457 F CA 0.425 58.305 58.000 -0.200 0.000 1.464 457 F CB 0.275 39.054 39.000 -0.369 0.000 1.101 457 F HN 0.418 nan 8.300 nan 0.000 0.585 458 E N -0.663 119.556 120.200 0.033 0.000 2.140 458 E HA -0.082 4.278 4.350 0.017 0.000 0.191 458 E C 2.114 178.716 176.600 0.003 0.000 0.973 458 E CA 1.595 58.008 56.400 0.022 0.000 0.829 458 E CB -0.103 29.613 29.700 0.027 0.000 0.781 458 E HN 0.378 nan 8.360 nan 0.000 0.466 459 T N -2.570 111.976 114.554 -0.014 0.000 3.001 459 T HA 0.037 4.397 4.350 0.017 0.000 0.251 459 T C 0.867 175.546 174.700 -0.035 0.000 1.040 459 T CA -0.147 61.943 62.100 -0.018 0.000 0.985 459 T CB 0.579 69.440 68.868 -0.011 0.000 1.011 459 T HN -0.141 nan 8.240 nan 0.000 0.509 460 Q N 0.006 119.763 119.800 -0.071 0.000 2.424 460 Q HA -0.182 4.168 4.340 0.017 0.000 0.234 460 Q C 0.078 176.023 176.000 -0.092 0.000 0.748 460 Q CA 1.111 56.858 55.803 -0.095 0.000 1.286 460 Q CB -1.999 26.718 28.738 -0.035 0.000 1.494 460 Q HN 0.924 nan 8.270 nan 0.000 0.683 461 Q N 0.904 120.660 119.800 -0.074 0.000 2.311 461 Q HA 0.315 4.665 4.340 0.017 0.000 0.272 461 Q C -0.571 175.402 176.000 -0.045 0.000 1.012 461 Q CA 0.364 56.143 55.803 -0.041 0.000 0.891 461 Q CB 0.691 29.424 28.738 -0.009 0.000 1.201 461 Q HN 0.080 nan 8.270 nan 0.000 0.391 462 R N 2.228 122.713 120.500 -0.026 0.000 2.460 462 R HA 0.586 4.936 4.340 0.017 0.000 0.303 462 R C -1.054 175.265 176.300 0.031 0.000 0.968 462 R CA -0.333 55.761 56.100 -0.010 0.000 0.889 462 R CB 2.172 32.459 30.300 -0.022 0.000 1.123 462 R HN 0.629 nan 8.270 nan 0.000 0.455 463 T N 3.235 117.836 114.554 0.077 0.000 2.928 463 T HA 0.344 4.704 4.350 0.017 0.000 0.296 463 T C -0.338 174.409 174.700 0.078 0.000 1.000 463 T CA -0.769 61.370 62.100 0.065 0.000 0.989 463 T CB 0.866 69.763 68.868 0.048 0.000 1.005 463 T HN 0.239 nan 8.240 nan 0.000 0.442 464 L N 3.576 124.831 121.223 0.053 0.000 2.499 464 L HA 0.255 4.605 4.340 0.017 0.000 0.273 464 L C 0.911 177.826 176.870 0.074 0.000 1.195 464 L CA 0.006 54.886 54.840 0.067 0.000 0.882 464 L CB 0.225 42.315 42.059 0.053 0.000 1.133 464 L HN 0.457 nan 8.230 nan 0.000 0.483 465 K N 1.950 122.412 120.400 0.104 0.000 2.098 465 K HA 0.091 4.421 4.320 0.017 0.000 0.244 465 K C 0.744 177.408 176.600 0.107 0.000 1.014 465 K CA -0.616 55.731 56.287 0.100 0.000 0.917 465 K CB 0.881 33.464 32.500 0.139 0.000 1.072 465 K HN 0.513 nan 8.250 nan 0.000 0.477 466 Q N 1.056 120.910 119.800 0.090 0.000 2.112 466 Q HA -0.228 4.122 4.340 0.017 0.000 0.206 466 Q C 1.732 177.841 176.000 0.182 0.000 0.987 466 Q CA 2.485 58.352 55.803 0.107 0.000 0.858 466 Q CB -0.037 28.740 28.738 0.065 0.000 0.905 466 Q HN 0.754 nan 8.270 nan 0.000 0.420 467 S N -0.266 115.546 115.700 0.187 0.000 2.399 467 S HA -0.110 4.370 4.470 0.017 0.000 0.231 467 S C 2.020 176.819 174.600 0.333 0.000 1.022 467 S CA 0.955 59.321 58.200 0.277 0.000 0.983 467 S CB -0.410 62.975 63.200 0.308 0.000 0.803 467 S HN 0.497 nan 8.310 nan 0.000 0.480 468 A N 1.696 124.659 122.820 0.238 0.000 1.897 468 A HA -0.052 4.278 4.320 0.017 0.000 0.215 468 A C 2.348 180.052 177.584 0.200 0.000 1.181 468 A CA 1.294 53.461 52.037 0.216 0.000 0.620 468 A CB -0.705 18.385 19.000 0.149 0.000 0.821 468 A HN 0.646 nan 8.150 nan 0.000 0.443 469 Q N -2.016 117.888 119.800 0.175 0.000 2.119 469 Q HA -0.213 4.137 4.340 0.017 0.000 0.201 469 Q C 1.925 178.014 176.000 0.149 0.000 0.972 469 Q CA 1.593 57.470 55.803 0.123 0.000 0.847 469 Q CB -0.277 28.525 28.738 0.106 0.000 0.903 469 Q HN 0.888 nan 8.270 nan 0.000 0.433 470 W N 0.252 121.580 121.300 0.047 0.000 2.381 470 W HA -0.254 4.415 4.660 0.016 0.000 0.301 470 W C 1.986 178.524 176.519 0.032 0.000 1.205 470 W CA 1.272 58.643 57.345 0.043 0.000 1.285 470 W CB -0.300 29.211 29.460 0.085 0.000 1.133 470 W HN 0.135 nan 8.180 nan 0.000 0.521 471 Y N 1.660 122.014 120.300 0.090 0.000 2.224 471 Y HA -0.198 4.362 4.550 0.016 0.000 0.289 471 Y C 2.758 178.449 175.900 -0.349 0.000 1.146 471 Y CA 2.412 60.385 58.100 -0.212 0.000 1.182 471 Y CB -1.003 37.429 38.460 -0.046 0.000 0.983 471 Y HN 0.054 nan 8.280 nan 0.000 0.524 472 R N 0.223 120.607 120.500 -0.193 0.000 2.091 472 R HA -0.176 4.174 4.340 0.017 0.000 0.238 472 R C 1.702 177.779 176.300 -0.372 0.000 1.136 472 R CA 2.159 58.092 56.100 -0.278 0.000 0.959 472 R CB -0.373 29.852 30.300 -0.124 0.000 0.856 472 R HN 0.257 nan 8.270 nan 0.000 0.437 473 D N -0.105 120.081 120.400 -0.356 0.000 2.144 473 D HA -0.119 4.531 4.640 0.017 0.000 0.199 473 D C 1.973 177.950 176.300 -0.538 0.000 0.984 473 D CA 1.229 55.000 54.000 -0.381 0.000 0.834 473 D CB -0.142 40.456 40.800 -0.335 0.000 0.955 473 D HN 0.129 nan 8.370 nan 0.000 0.465 474 V N 1.366 120.805 119.914 -0.791 0.000 2.295 474 V HA -0.221 3.909 4.120 0.017 0.000 0.246 474 V C 2.540 178.023 176.094 -1.018 0.000 1.049 474 V CA 1.141 62.877 62.300 -0.941 0.000 1.024 474 V CB -0.357 30.749 31.823 -1.195 0.000 0.648 474 V HN 0.190 nan 8.190 nan 0.000 0.447 475 I N 0.499 120.396 120.570 -1.123 0.000 2.226 475 I HA -0.239 3.941 4.170 0.017 0.000 0.245 475 I C 2.639 178.455 176.117 -0.501 0.000 1.100 475 I CA 1.567 62.249 61.300 -1.030 0.000 1.374 475 I CB -0.609 36.914 38.000 -0.794 0.000 1.057 475 I HN 0.296 nan 8.210 nan 0.000 0.413 476 A N 0.187 122.774 122.820 -0.388 0.000 1.969 476 A HA -0.224 4.106 4.320 0.017 0.000 0.218 476 A C 2.110 179.587 177.584 -0.178 0.000 1.169 476 A CA 1.769 53.671 52.037 -0.224 0.000 0.635 476 A CB -0.760 18.124 19.000 -0.192 0.000 0.810 476 A HN 0.541 nan 8.150 nan 0.000 0.445 477 N N -0.864 117.695 118.700 -0.235 0.000 2.373 477 N HA -0.122 4.628 4.740 0.017 0.000 0.181 477 N C 0.183 175.638 175.510 -0.091 0.000 1.082 477 N CA 0.617 53.573 53.050 -0.156 0.000 0.885 477 N CB -0.012 38.361 38.487 -0.189 0.000 0.977 477 N HN 0.313 nan 8.380 nan 0.000 0.462 478 N N 0.013 118.637 118.700 -0.127 0.000 2.727 478 N HA -0.157 4.593 4.740 0.017 0.000 0.249 478 N C -0.687 174.957 175.510 0.224 0.000 1.048 478 N CA 1.195 54.315 53.050 0.117 0.000 0.714 478 N CB -1.260 37.360 38.487 0.221 0.000 0.959 478 N HN 0.607 nan 8.380 nan 0.000 0.544 479 G N -1.925 106.868 108.800 -0.012 0.000 2.337 479 G HA2 0.317 4.287 3.960 0.017 0.000 0.298 479 G HA3 0.317 4.287 3.960 0.017 0.000 0.298 479 G C -0.990 173.873 174.900 -0.062 0.000 1.335 479 G CA -0.590 44.613 45.100 0.171 0.000 0.875 479 G HN 0.254 nan 8.290 nan 0.000 0.579 480 L N 0.803 122.059 121.223 0.056 0.000 2.452 480 L HA 0.321 4.671 4.340 0.017 0.000 0.267 480 L C 1.446 178.309 176.870 -0.013 0.000 1.188 480 L CA -0.468 54.372 54.840 0.001 0.000 0.821 480 L CB 0.585 42.730 42.059 0.144 0.000 1.102 480 L HN 0.734 nan 8.230 nan 0.000 0.470 481 E N 0.000 120.186 120.200 -0.024 0.000 2.725 481 E HA 0.000 4.360 4.350 0.017 0.000 0.291 481 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 481 E CB 0.000 29.726 29.700 0.044 0.000 0.812 481 E HN 0.000 nan 8.360 nan 0.000 0.440