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 3k4a_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXLRPVETP TREIKKLDGL WAFSLDRENC GIDQRWWESA LQESRAIAVP DATA SEQUENCE GSFNDQFADA DIRNYVGNVW YQREVFIPKG WAGQRIVLRF DAVTHYGKVW DATA SEQUENCE VNNQEVXEHQ GGYTPFEADV TPYVIAGKSV RITVCVNNEL NWQTIPPGXV DATA SEQUENCE ITDENGKKKQ SYFHDFFNYA GIHRSVXLYT TPNTWVDDIT VVTHVAQDCN DATA SEQUENCE HASVDWQVVA NGDVSVELRD ADQQVVATGQ GTSGTLQVVN PHLWQPGEGY DATA SEQUENCE LYELCVTAKS QTECDIYPLR VGIRSVAVKG EQFLINHKPF YFTGFGRHED DATA SEQUENCE ADLRGKGFDN VLXVHDHALX DWIGANSYRT SHYPYAEEXL DWADEHGIVV DATA SEQUENCE IDETAAVGFN LSLGIXXXXX XXXKELYSEE AVNGETQQAH LQAIKELIAR DATA SEQUENCE DKNHPSVVXW SIANEPDTRP QGAREYFAPL AEATRKLDPT RPITCVNVXF DATA SEQUENCE CDAHTDTISD LFDVLCLNRY YGWYVQSGDL ETAEKVLEKE LLAWQEKLHQ DATA SEQUENCE PIIITEYGVD TLAGLHSXYT DXWSEEYQCA WLDXYHRVFD RVSAVVGEQV DATA SEQUENCE WNFADFATSQ GILRVGGNKK GIFTRDRKPK SAAFLLQKRW TGXNFGEKPQ DATA SEQUENCE QGGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.745 174.600 0.242 0.000 1.055 -1 S CA 0.000 58.278 58.200 0.130 0.000 1.107 -1 S CB 0.000 63.256 63.200 0.094 0.000 0.593 3 R N 1.390 121.980 120.500 0.149 0.000 2.308 3 R HA 0.385 4.724 4.340 -0.003 0.000 0.305 3 R C -2.405 173.923 176.300 0.048 0.000 1.053 3 R CA -1.465 54.686 56.100 0.084 0.000 0.957 3 R CB 1.216 31.579 30.300 0.105 0.000 1.022 3 R HN 0.162 nan 8.270 nan 0.000 0.461 4 P HA -0.058 nan 4.420 nan 0.000 0.264 4 P C -1.069 176.117 177.300 -0.190 0.000 1.229 4 P CA 0.142 63.017 63.100 -0.375 0.000 0.780 4 P CB 0.802 32.107 31.700 -0.657 0.000 0.808 5 V N 3.594 123.393 119.914 -0.192 0.000 2.815 5 V HA 0.334 4.452 4.120 -0.003 0.000 0.314 5 V C -0.212 175.788 176.094 -0.156 0.000 1.064 5 V CA -0.913 61.252 62.300 -0.225 0.000 0.952 5 V CB 2.053 33.625 31.823 -0.419 0.000 1.020 5 V HN 0.348 nan 8.190 nan 0.000 0.439 6 E N 2.732 122.871 120.200 -0.101 0.000 2.227 6 E HA 0.616 4.964 4.350 -0.003 0.000 0.282 6 E C -0.324 176.245 176.600 -0.052 0.000 1.015 6 E CA 0.086 56.460 56.400 -0.043 0.000 0.823 6 E CB 1.359 31.054 29.700 -0.010 0.000 1.081 6 E HN 1.012 nan 8.360 nan 0.000 0.396 7 T N -0.350 114.190 114.554 -0.024 0.000 2.627 7 T HA 0.251 4.599 4.350 -0.003 0.000 0.294 7 T C -2.233 172.474 174.700 0.012 0.000 1.230 7 T CA -0.916 61.175 62.100 -0.016 0.000 1.084 7 T CB 0.157 69.006 68.868 -0.032 0.000 1.693 7 T HN 0.088 nan 8.240 nan 0.000 0.465 8 P HA 0.017 nan 4.420 nan 0.000 0.221 8 P C 0.428 177.740 177.300 0.020 0.000 1.141 8 P CA 1.127 64.243 63.100 0.026 0.000 0.794 8 P CB -0.820 30.899 31.700 0.031 0.000 0.764 9 T N 1.480 116.050 114.554 0.026 0.000 2.884 9 T HA 0.319 4.667 4.350 -0.003 0.000 0.298 9 T C 0.542 175.253 174.700 0.019 0.000 0.998 9 T CA -0.457 61.655 62.100 0.019 0.000 1.124 9 T CB 0.932 69.854 68.868 0.090 0.000 0.931 9 T HN 0.212 nan 8.240 nan 0.000 0.531 10 R N 1.812 122.308 120.500 -0.007 0.000 2.807 10 R HA 0.634 4.973 4.340 -0.003 0.000 0.276 10 R C -1.084 175.261 176.300 0.076 0.000 0.979 10 R CA -0.955 55.185 56.100 0.066 0.000 0.928 10 R CB 1.915 32.310 30.300 0.159 0.000 1.191 10 R HN 0.742 nan 8.270 nan 0.000 0.471 11 E N 4.425 124.717 120.200 0.153 0.000 2.272 11 E HA 0.315 4.663 4.350 -0.003 0.000 0.269 11 E C -1.425 175.331 176.600 0.260 0.000 0.877 11 E CA -0.924 55.592 56.400 0.194 0.000 0.755 11 E CB 2.231 31.999 29.700 0.113 0.000 1.192 11 E HN 0.671 nan 8.360 nan 0.000 0.422 12 I N 2.744 123.528 120.570 0.357 0.000 2.354 12 I HA 0.349 4.518 4.170 -0.003 0.000 0.292 12 I C -0.900 175.328 176.117 0.186 0.000 0.989 12 I CA -0.861 60.608 61.300 0.283 0.000 1.188 12 I CB 1.076 39.271 38.000 0.325 0.000 1.342 12 I HN 0.432 nan 8.210 nan 0.000 0.457 13 K N 6.675 127.152 120.400 0.127 0.000 2.297 13 K HA 0.240 4.559 4.320 -0.003 0.000 0.286 13 K C -0.256 176.415 176.600 0.118 0.000 1.053 13 K CA 0.192 56.539 56.287 0.100 0.000 0.940 13 K CB 0.671 33.220 32.500 0.082 0.000 1.019 13 K HN 0.511 nan 8.250 nan 0.000 0.475 14 K N 4.062 124.542 120.400 0.133 0.000 2.618 14 K HA 0.125 4.443 4.320 -0.003 0.000 0.207 14 K C -0.198 176.594 176.600 0.319 0.000 1.058 14 K CA -0.084 56.313 56.287 0.184 0.000 1.086 14 K CB 0.228 32.825 32.500 0.161 0.000 0.827 14 K HN 0.300 nan 8.250 nan 0.000 0.481 15 L N -2.002 119.373 121.223 0.253 0.000 2.984 15 L HA 0.338 4.677 4.340 -0.003 0.000 0.246 15 L C 0.505 177.543 176.870 0.279 0.000 1.268 15 L CA 0.184 55.192 54.840 0.280 0.000 1.054 15 L CB -0.362 41.785 42.059 0.146 0.000 1.393 15 L HN -0.118 nan 8.230 nan 0.000 0.532 16 D N 1.636 122.225 120.400 0.314 0.000 2.378 16 D HA 0.067 4.705 4.640 -0.003 0.000 0.222 16 D C 1.927 178.414 176.300 0.311 0.000 0.980 16 D CA 1.345 55.494 54.000 0.247 0.000 0.907 16 D CB 0.107 41.020 40.800 0.189 0.000 0.899 16 D HN 0.645 nan 8.370 nan 0.000 0.527 17 G N 0.105 109.203 108.800 0.497 0.000 2.212 17 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.267 17 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.267 17 G C 0.113 175.279 174.900 0.442 0.000 1.002 17 G CA 0.482 45.777 45.100 0.325 0.000 0.729 17 G HN 0.386 nan 8.290 nan 0.000 0.517 18 L N -0.195 121.350 121.223 0.537 0.000 2.282 18 L HA 0.626 4.964 4.340 -0.003 0.000 0.287 18 L C -0.035 177.171 176.870 0.560 0.000 1.075 18 L CA -0.774 54.304 54.840 0.396 0.000 0.839 18 L CB 0.157 42.347 42.059 0.218 0.000 1.219 18 L HN 0.165 nan 8.230 nan 0.000 0.434 19 W N 1.479 122.851 121.300 0.120 0.000 2.975 19 W HA 0.722 5.380 4.660 -0.003 0.000 0.342 19 W C -0.378 176.202 176.519 0.102 0.000 1.168 19 W CA -1.376 56.051 57.345 0.136 0.000 1.141 19 W CB 1.673 31.258 29.460 0.208 0.000 1.445 19 W HN 0.277 nan 8.180 nan 0.000 0.560 20 A N 2.050 125.075 122.820 0.342 0.000 2.269 20 A HA 0.612 4.930 4.320 -0.003 0.000 0.302 20 A C -1.563 176.152 177.584 0.219 0.000 1.266 20 A CA -0.318 51.846 52.037 0.213 0.000 0.894 20 A CB -0.143 18.933 19.000 0.127 0.000 1.147 20 A HN 0.483 nan 8.150 nan 0.000 0.537 21 F N 2.975 122.917 119.950 -0.013 0.000 2.443 21 F HA 0.634 5.159 4.527 -0.003 0.000 0.335 21 F C 0.326 176.097 175.800 -0.047 0.000 1.104 21 F CA 0.021 57.960 58.000 -0.102 0.000 1.013 21 F CB 1.694 40.582 39.000 -0.186 0.000 1.136 21 F HN 0.498 nan 8.300 nan 0.000 0.470 22 S N 6.020 121.431 115.700 -0.482 0.000 2.549 22 S HA 0.647 5.115 4.470 -0.003 0.000 0.280 22 S C -1.505 172.844 174.600 -0.420 0.000 1.109 22 S CA -0.840 57.188 58.200 -0.287 0.000 0.905 22 S CB 1.036 64.238 63.200 0.004 0.000 1.081 22 S HN 0.635 nan 8.310 nan 0.000 0.477 23 L N 3.487 124.552 121.223 -0.264 0.000 2.264 23 L HA 0.400 4.738 4.340 -0.003 0.000 0.289 23 L C -0.067 176.812 176.870 0.014 0.000 1.044 23 L CA -0.533 54.130 54.840 -0.296 0.000 0.807 23 L CB 1.171 42.937 42.059 -0.489 0.000 1.192 23 L HN 0.718 nan 8.230 nan 0.000 0.425 24 D N 3.141 123.612 120.400 0.118 0.000 2.713 24 D HA 0.032 4.670 4.640 -0.003 0.000 0.229 24 D C 1.197 177.602 176.300 0.176 0.000 1.136 24 D CA -0.118 53.964 54.000 0.137 0.000 1.010 24 D CB 0.457 41.392 40.800 0.226 0.000 1.084 24 D HN 0.399 nan 8.370 nan 0.000 0.495 25 R N 1.362 121.964 120.500 0.170 0.000 2.073 25 R HA -0.108 4.230 4.340 -0.003 0.000 0.234 25 R C 0.886 177.295 176.300 0.183 0.000 1.134 25 R CA 1.178 57.418 56.100 0.233 0.000 0.952 25 R CB 0.078 30.477 30.300 0.165 0.000 0.850 25 R HN 0.378 nan 8.270 nan 0.000 0.433 26 E N 0.070 120.344 120.200 0.123 0.000 2.280 26 E HA 0.043 4.391 4.350 -0.003 0.000 0.264 26 E C -0.766 175.866 176.600 0.054 0.000 1.064 26 E CA -0.581 55.870 56.400 0.084 0.000 0.900 26 E CB 0.303 30.046 29.700 0.071 0.000 1.123 26 E HN -0.027 nan 8.360 nan 0.000 0.418 27 N N 0.667 119.388 118.700 0.035 0.000 3.188 27 N HA 0.095 4.833 4.740 -0.003 0.000 0.279 27 N C -0.021 175.479 175.510 -0.016 0.000 1.213 27 N CA -0.198 52.862 53.050 0.017 0.000 1.138 27 N CB -0.694 37.809 38.487 0.027 0.000 1.417 27 N HN 0.551 nan 8.380 nan 0.000 0.526 28 C N -1.818 117.417 119.300 -0.108 0.000 3.919 28 C HA 0.438 4.896 4.460 -0.003 0.000 0.422 28 C C 2.289 177.003 174.990 -0.459 0.000 1.533 28 C CA 0.339 59.265 59.018 -0.153 0.000 2.014 28 C CB -0.331 27.381 27.740 -0.046 0.000 2.967 28 C HN 0.348 nan 8.230 nan 0.000 0.692 29 G N 2.599 110.834 108.800 -0.940 0.000 2.679 29 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.222 29 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.222 29 G C 1.351 175.942 174.900 -0.515 0.000 1.164 29 G CA 1.977 46.083 45.100 -1.656 0.000 0.769 29 G HN 0.624 nan 8.290 nan 0.000 0.610 30 I N 0.510 121.198 120.570 0.197 0.000 2.353 30 I HA -0.065 4.103 4.170 -0.003 0.000 0.248 30 I C 2.365 178.635 176.117 0.256 0.000 1.119 30 I CA 0.950 62.562 61.300 0.519 0.000 1.417 30 I CB -0.184 38.082 38.000 0.443 0.000 1.078 30 I HN 0.045 nan 8.210 nan 0.000 0.421 31 D N 0.900 121.344 120.400 0.074 0.000 2.087 31 D HA -0.209 4.429 4.640 -0.003 0.000 0.192 31 D C 1.668 177.957 176.300 -0.019 0.000 0.993 31 D CA 1.406 55.427 54.000 0.034 0.000 0.828 31 D CB -0.301 40.510 40.800 0.018 0.000 0.968 31 D HN 0.437 nan 8.370 nan 0.000 0.448 32 Q N 0.459 120.250 119.800 -0.015 0.000 2.239 32 Q HA 0.181 4.519 4.340 -0.003 0.000 0.219 32 Q C -0.515 175.459 176.000 -0.044 0.000 0.901 32 Q CA -0.199 55.635 55.803 0.051 0.000 0.949 32 Q CB 0.103 29.015 28.738 0.290 0.000 1.038 32 Q HN 0.175 nan 8.270 nan 0.000 0.458 33 R N -0.322 119.975 120.500 -0.338 0.000 3.038 33 R HA -0.221 4.117 4.340 -0.003 0.000 0.242 33 R C -0.424 175.382 176.300 -0.824 0.000 0.866 33 R CA 0.134 55.624 56.100 -1.015 0.000 0.601 33 R CB -1.361 28.389 30.300 -0.918 0.000 1.107 33 R HN 0.457 nan 8.270 nan 0.000 0.492 34 W N 0.199 120.985 121.300 -0.858 0.000 2.465 34 W HA -0.066 4.592 4.660 -0.003 0.000 0.268 34 W C 1.854 178.026 176.519 -0.578 0.000 1.242 34 W CA 0.641 57.529 57.345 -0.761 0.000 1.248 34 W CB -0.544 28.234 29.460 -1.138 0.000 1.118 34 W HN 0.695 nan 8.180 nan 0.000 0.587 35 W N 0.412 121.536 121.300 -0.293 0.000 3.204 35 W HA 0.186 4.844 4.660 -0.003 0.000 0.249 35 W C 0.379 176.825 176.519 -0.122 0.000 1.322 35 W CA 0.660 57.895 57.345 -0.184 0.000 1.593 35 W CB -0.874 28.282 29.460 -0.507 0.000 1.122 35 W HN -0.097 nan 8.180 nan 0.000 0.710 36 E N 0.503 120.455 120.200 -0.413 0.000 2.630 36 E HA 0.128 4.476 4.350 -0.003 0.000 0.218 36 E C 0.348 176.812 176.600 -0.227 0.000 0.977 36 E CA 0.232 56.431 56.400 -0.334 0.000 1.038 36 E CB 0.602 29.972 29.700 -0.551 0.000 1.051 36 E HN 0.208 nan 8.360 nan 0.000 0.487 37 S N -0.932 114.638 115.700 -0.217 0.000 2.790 37 S HA 0.759 5.227 4.470 -0.003 0.000 0.292 37 S C -0.519 173.977 174.600 -0.174 0.000 1.197 37 S CA -0.914 57.169 58.200 -0.196 0.000 0.851 37 S CB 0.784 63.833 63.200 -0.253 0.000 1.217 37 S HN 0.039 nan 8.310 nan 0.000 0.526 38 A N 0.679 123.392 122.820 -0.177 0.000 2.492 38 A HA 0.506 4.824 4.320 -0.003 0.000 0.254 38 A C -0.136 177.299 177.584 -0.248 0.000 1.091 38 A CA -0.268 51.669 52.037 -0.166 0.000 0.768 38 A CB -0.706 18.207 19.000 -0.145 0.000 1.028 38 A HN 0.851 nan 8.150 nan 0.000 0.498 39 L N 3.142 124.244 121.223 -0.202 0.000 2.597 39 L HA 0.079 4.417 4.340 -0.003 0.000 0.271 39 L C 0.717 177.401 176.870 -0.310 0.000 1.157 39 L CA 0.845 55.521 54.840 -0.273 0.000 0.928 39 L CB -0.075 41.927 42.059 -0.095 0.000 1.216 39 L HN 0.817 nan 8.230 nan 0.000 0.481 40 Q N 3.818 123.321 119.800 -0.496 0.000 2.492 40 Q HA 0.115 4.453 4.340 -0.003 0.000 0.238 40 Q C 0.504 176.325 176.000 -0.299 0.000 1.045 40 Q CA -0.290 55.272 55.803 -0.402 0.000 0.934 40 Q CB 0.310 28.738 28.738 -0.516 0.000 1.276 40 Q HN 0.458 nan 8.270 nan 0.000 0.521 41 E N -0.984 119.094 120.200 -0.203 0.000 2.670 41 E HA -0.203 4.145 4.350 -0.003 0.000 0.257 41 E C -0.709 175.828 176.600 -0.105 0.000 1.186 41 E CA 1.387 57.705 56.400 -0.137 0.000 0.734 41 E CB -2.124 27.499 29.700 -0.128 0.000 1.325 41 E HN 0.626 nan 8.360 nan 0.000 0.426 42 S N 0.271 115.913 115.700 -0.097 0.000 2.416 42 S HA 0.430 4.898 4.470 -0.003 0.000 0.287 42 S C 0.608 175.206 174.600 -0.004 0.000 1.139 42 S CA -0.728 57.445 58.200 -0.045 0.000 1.058 42 S CB 1.431 64.611 63.200 -0.033 0.000 0.967 42 S HN 0.347 nan 8.310 nan 0.000 0.495 43 R N 2.391 122.901 120.500 0.015 0.000 2.541 43 R HA 0.728 5.067 4.340 -0.003 0.000 0.263 43 R C -0.107 176.256 176.300 0.105 0.000 1.112 43 R CA -0.758 55.358 56.100 0.026 0.000 1.170 43 R CB 0.441 30.709 30.300 -0.054 0.000 1.167 43 R HN 0.614 nan 8.270 nan 0.000 0.582 44 A N 1.628 124.518 122.820 0.117 0.000 2.366 44 A HA 0.483 4.801 4.320 -0.003 0.000 0.272 44 A C -0.400 177.319 177.584 0.225 0.000 1.135 44 A CA -0.661 51.474 52.037 0.164 0.000 0.804 44 A CB 0.136 19.214 19.000 0.130 0.000 1.064 44 A HN 0.721 nan 8.150 nan 0.000 0.499 45 I N 1.147 121.839 120.570 0.204 0.000 2.865 45 I HA 0.668 4.836 4.170 -0.003 0.000 0.302 45 I C 0.127 176.293 176.117 0.082 0.000 1.140 45 I CA -0.795 60.581 61.300 0.126 0.000 1.021 45 I CB 2.057 40.060 38.000 0.005 0.000 1.233 45 I HN 0.733 nan 8.210 nan 0.000 0.427 46 A N 5.326 128.148 122.820 0.004 0.000 2.327 46 A HA 0.646 4.965 4.320 -0.003 0.000 0.283 46 A C -0.959 176.625 177.584 -0.001 0.000 1.127 46 A CA -0.286 51.763 52.037 0.019 0.000 0.810 46 A CB 1.100 20.089 19.000 -0.018 0.000 1.066 46 A HN 0.894 nan 8.150 nan 0.000 0.492 47 V N 2.546 122.451 119.914 -0.015 0.000 2.733 47 V HA 0.724 4.842 4.120 -0.003 0.000 0.306 47 V C -2.947 173.151 176.094 0.007 0.000 1.084 47 V CA -2.170 60.086 62.300 -0.074 0.000 0.905 47 V CB 2.557 34.153 31.823 -0.378 0.000 1.010 47 V HN 0.782 nan 8.190 nan 0.000 0.424 48 P HA 0.577 nan 4.420 nan 0.000 0.276 48 P C -0.090 177.236 177.300 0.043 0.000 1.235 48 P CA 0.548 63.670 63.100 0.036 0.000 0.772 48 P CB 1.313 33.072 31.700 0.100 0.000 0.871 49 G N 1.198 110.023 108.800 0.042 0.000 2.473 49 G HA2 0.300 4.258 3.960 -0.003 0.000 0.298 49 G HA3 0.300 4.258 3.960 -0.003 0.000 0.298 49 G C -0.938 173.994 174.900 0.055 0.000 1.575 49 G CA -0.473 44.647 45.100 0.033 0.000 0.846 49 G HN 0.355 nan 8.290 nan 0.000 0.585 50 S N -0.420 115.324 115.700 0.073 0.000 2.580 50 S HA 0.361 4.829 4.470 -0.003 0.000 0.266 50 S C 0.853 175.436 174.600 -0.029 0.000 1.354 50 S CA 0.432 58.635 58.200 0.005 0.000 1.008 50 S CB 0.367 63.534 63.200 -0.055 0.000 0.898 50 S HN 1.114 nan 8.310 nan 0.000 0.555 51 F N -0.370 119.605 119.950 0.042 0.000 2.682 51 F HA 0.435 4.960 4.527 -0.003 0.000 0.308 51 F C 1.032 176.830 175.800 -0.002 0.000 1.093 51 F CA -0.561 57.381 58.000 -0.098 0.000 1.244 51 F CB -0.739 38.208 39.000 -0.088 0.000 1.052 51 F HN 0.419 nan 8.300 nan 0.000 0.573 52 N N 1.202 119.978 118.700 0.127 0.000 2.250 52 N HA -0.125 4.613 4.740 -0.003 0.000 0.181 52 N C 0.415 176.068 175.510 0.238 0.000 1.017 52 N CA 1.584 54.835 53.050 0.337 0.000 0.866 52 N CB -0.042 38.692 38.487 0.411 0.000 0.985 52 N HN 0.308 nan 8.380 nan 0.000 0.429 53 D N 0.705 121.161 120.400 0.094 0.000 2.338 53 D HA 0.029 4.667 4.640 -0.003 0.000 0.208 53 D C 1.702 177.912 176.300 -0.149 0.000 0.997 53 D CA 0.262 54.262 54.000 0.001 0.000 0.880 53 D CB -0.035 40.762 40.800 -0.005 0.000 0.980 53 D HN 0.154 nan 8.370 nan 0.000 0.509 54 Q N -0.562 119.015 119.800 -0.370 0.000 2.290 54 Q HA -0.177 4.161 4.340 -0.003 0.000 0.211 54 Q C 0.535 176.160 176.000 -0.625 0.000 0.991 54 Q CA 1.123 56.535 55.803 -0.652 0.000 0.893 54 Q CB -0.108 28.004 28.738 -1.043 0.000 0.913 54 Q HN 0.376 nan 8.270 nan 0.000 0.428 55 F N -2.041 117.913 119.950 0.007 0.000 2.706 55 F HA 0.446 4.971 4.527 -0.003 0.000 0.313 55 F C 0.875 176.689 175.800 0.023 0.000 1.096 55 F CA -0.083 57.922 58.000 0.008 0.000 1.219 55 F CB 0.256 39.260 39.000 0.007 0.000 1.051 55 F HN -0.107 nan 8.300 nan 0.000 0.568 56 A N 0.604 123.503 122.820 0.132 0.000 2.832 56 A HA -0.264 4.054 4.320 -0.003 0.000 0.280 56 A C 0.101 177.757 177.584 0.120 0.000 1.464 56 A CA 1.218 53.311 52.037 0.092 0.000 0.804 56 A CB -2.084 16.956 19.000 0.067 0.000 1.020 56 A HN 0.396 nan 8.150 nan 0.000 0.563 57 D N -1.436 119.068 120.400 0.174 0.000 2.391 57 D HA 0.685 5.323 4.640 -0.003 0.000 0.245 57 D C 1.040 177.438 176.300 0.163 0.000 1.069 57 D CA 0.325 54.420 54.000 0.159 0.000 0.831 57 D CB 1.636 42.535 40.800 0.164 0.000 1.204 57 D HN 0.424 nan 8.370 nan 0.000 0.503 58 A N 3.853 126.749 122.820 0.127 0.000 1.873 58 A HA -0.149 4.169 4.320 -0.003 0.000 0.215 58 A C 1.364 179.052 177.584 0.173 0.000 1.186 58 A CA 1.265 53.378 52.037 0.128 0.000 0.616 58 A CB -0.098 18.959 19.000 0.094 0.000 0.823 58 A HN 0.631 nan 8.150 nan 0.000 0.442 59 D N -0.213 120.287 120.400 0.167 0.000 2.348 59 D HA -0.007 4.631 4.640 -0.003 0.000 0.216 59 D C 1.599 178.061 176.300 0.271 0.000 0.970 59 D CA 0.635 54.755 54.000 0.200 0.000 0.889 59 D CB -0.168 40.725 40.800 0.154 0.000 0.912 59 D HN 0.549 nan 8.370 nan 0.000 0.524 60 I N 0.157 120.889 120.570 0.270 0.000 2.852 60 I HA -0.056 4.112 4.170 -0.003 0.000 0.264 60 I C 2.561 178.995 176.117 0.529 0.000 1.179 60 I CA 0.157 61.672 61.300 0.359 0.000 1.480 60 I CB 0.128 38.330 38.000 0.336 0.000 1.111 60 I HN -0.146 nan 8.210 nan 0.000 0.441 61 R N 1.103 121.849 120.500 0.409 0.000 2.055 61 R HA -0.040 4.298 4.340 -0.003 0.000 0.228 61 R C 1.513 178.112 176.300 0.498 0.000 1.143 61 R CA 1.190 57.528 56.100 0.397 0.000 0.945 61 R CB 0.025 30.439 30.300 0.190 0.000 0.841 61 R HN 0.221 nan 8.270 nan 0.000 0.429 62 N N 0.389 119.327 118.700 0.396 0.000 2.362 62 N HA -0.077 4.661 4.740 -0.003 0.000 0.204 62 N C -0.770 174.925 175.510 0.308 0.000 1.166 62 N CA -0.046 53.217 53.050 0.353 0.000 0.831 62 N CB 0.136 38.783 38.487 0.266 0.000 1.008 62 N HN 0.181 nan 8.380 nan 0.000 0.472 63 Y N 0.261 120.725 120.300 0.275 0.000 2.578 63 Y HA 0.159 4.707 4.550 -0.003 0.000 0.339 63 Y C 1.185 177.225 175.900 0.233 0.000 1.231 63 Y CA 0.374 58.621 58.100 0.245 0.000 1.461 63 Y CB 0.738 39.374 38.460 0.294 0.000 1.323 63 Y HN -0.073 nan 8.280 nan 0.000 0.590 64 V N 4.306 123.751 119.914 -0.781 0.000 3.539 64 V HA 0.243 4.361 4.120 -0.003 0.000 0.262 64 V C 1.493 177.241 176.094 -0.576 0.000 1.381 64 V CA 1.175 63.158 62.300 -0.528 0.000 1.060 64 V CB -0.353 31.318 31.823 -0.254 0.000 0.842 64 V HN 0.941 nan 8.190 nan 0.000 0.445 65 G N 0.833 109.086 108.800 -0.912 0.000 2.733 65 G HA2 0.089 4.047 3.960 -0.003 0.000 0.213 65 G HA3 0.089 4.047 3.960 -0.003 0.000 0.213 65 G C 0.470 175.403 174.900 0.055 0.000 1.351 65 G CA 0.867 45.811 45.100 -0.259 0.000 0.853 65 G HN 0.493 nan 8.290 nan 0.000 0.590 66 N N -1.290 117.611 118.700 0.335 0.000 2.484 66 N HA 0.490 5.229 4.740 -0.003 0.000 0.269 66 N C -1.412 174.197 175.510 0.165 0.000 1.237 66 N CA -0.164 52.991 53.050 0.175 0.000 0.838 66 N CB 3.022 41.524 38.487 0.025 0.000 1.593 66 N HN 0.524 nan 8.380 nan 0.000 0.485 67 V N -2.099 117.760 119.914 -0.092 0.000 3.120 67 V HA 0.754 4.873 4.120 -0.003 0.000 0.303 67 V C -1.932 174.027 176.094 -0.225 0.000 1.238 67 V CA -0.831 61.336 62.300 -0.222 0.000 1.008 67 V CB 1.994 33.588 31.823 -0.382 0.000 1.064 67 V HN 0.639 nan 8.190 nan 0.000 0.434 68 W N 1.232 122.441 121.300 -0.152 0.000 2.761 68 W HA 0.835 5.493 4.660 -0.003 0.000 0.340 68 W C -1.429 175.261 176.519 0.284 0.000 1.072 68 W CA -0.602 56.836 57.345 0.155 0.000 1.215 68 W CB 1.881 31.476 29.460 0.224 0.000 1.420 68 W HN 0.618 nan 8.180 nan 0.000 0.519 69 Y N 1.919 122.486 120.300 0.445 0.000 2.326 69 Y HA 0.392 4.941 4.550 -0.003 0.000 0.331 69 Y C -0.143 176.160 175.900 0.672 0.000 0.962 69 Y CA -1.336 57.113 58.100 0.581 0.000 1.167 69 Y CB 1.735 40.518 38.460 0.538 0.000 1.148 69 Y HN 0.245 nan 8.280 nan 0.000 0.463 70 Q N 3.493 123.660 119.800 0.613 0.000 2.312 70 Q HA 0.626 4.964 4.340 -0.003 0.000 0.263 70 Q C -1.145 174.923 176.000 0.113 0.000 0.995 70 Q CA -0.733 55.276 55.803 0.345 0.000 0.853 70 Q CB 1.532 30.398 28.738 0.212 0.000 1.300 70 Q HN 0.677 nan 8.270 nan 0.000 0.448 71 R N 2.599 123.017 120.500 -0.137 0.000 2.515 71 R HA 0.245 4.583 4.340 -0.003 0.000 0.278 71 R C -1.464 174.676 176.300 -0.266 0.000 1.107 71 R CA -0.601 55.221 56.100 -0.463 0.000 0.945 71 R CB 1.458 30.916 30.300 -1.405 0.000 1.219 71 R HN 0.695 nan 8.270 nan 0.000 0.434 72 E N 2.835 122.924 120.200 -0.185 0.000 2.229 72 E HA 0.341 4.689 4.350 -0.003 0.000 0.283 72 E C -1.435 175.100 176.600 -0.108 0.000 1.030 72 E CA -0.288 56.046 56.400 -0.111 0.000 0.836 72 E CB 1.439 31.102 29.700 -0.062 0.000 1.068 72 E HN 0.336 nan 8.360 nan 0.000 0.401 73 V N 5.266 125.125 119.914 -0.091 0.000 3.130 73 V HA 0.598 4.717 4.120 -0.003 0.000 0.310 73 V C -1.620 174.450 176.094 -0.041 0.000 1.158 73 V CA -0.829 61.449 62.300 -0.036 0.000 1.029 73 V CB 1.626 33.422 31.823 -0.044 0.000 1.057 73 V HN 0.723 nan 8.190 nan 0.000 0.436 74 F N 4.320 124.227 119.950 -0.072 0.000 2.445 74 F HA 0.569 5.094 4.527 -0.003 0.000 0.348 74 F C 0.186 175.893 175.800 -0.156 0.000 1.125 74 F CA -0.734 57.208 58.000 -0.096 0.000 0.983 74 F CB 1.328 40.267 39.000 -0.101 0.000 1.198 74 F HN 0.285 nan 8.300 nan 0.000 0.436 75 I N 6.534 127.088 120.570 -0.027 0.000 2.533 75 I HA 0.121 4.289 4.170 -0.003 0.000 0.284 75 I C -2.144 173.840 176.117 -0.221 0.000 1.109 75 I CA -1.654 59.566 61.300 -0.133 0.000 1.412 75 I CB 0.239 38.216 38.000 -0.038 0.000 1.396 75 I HN 0.259 nan 8.210 nan 0.000 0.543 76 P HA 0.001 nan 4.420 nan 0.000 0.264 76 P C 0.895 177.967 177.300 -0.381 0.000 1.183 76 P CA 0.446 63.121 63.100 -0.708 0.000 0.763 76 P CB 0.597 31.368 31.700 -1.548 0.000 0.807 77 K N 3.356 123.642 120.400 -0.189 0.000 2.044 77 K HA -0.157 4.161 4.320 -0.003 0.000 0.210 77 K C 2.257 178.838 176.600 -0.033 0.000 1.049 77 K CA 2.319 58.563 56.287 -0.070 0.000 0.927 77 K CB -1.975 30.498 32.500 -0.046 0.000 0.713 77 K HN 0.679 nan 8.250 nan 0.000 0.443 78 G N -0.679 108.088 108.800 -0.055 0.000 2.498 78 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.219 78 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.219 78 G C 0.327 175.369 174.900 0.236 0.000 1.119 78 G CA 0.157 45.301 45.100 0.074 0.000 0.766 78 G HN 0.584 nan 8.290 nan 0.000 0.552 79 W N 1.281 122.586 121.300 0.007 0.000 2.510 79 W HA 0.674 5.333 4.660 -0.003 0.000 0.388 79 W C 0.839 177.352 176.519 -0.009 0.000 1.092 79 W CA -1.347 55.994 57.345 -0.007 0.000 1.562 79 W CB -0.702 28.750 29.460 -0.013 0.000 1.603 79 W HN 0.166 nan 8.180 nan 0.000 0.396 80 A N 2.700 125.630 122.820 0.184 0.000 1.972 80 A HA 0.376 4.694 4.320 -0.003 0.000 0.219 80 A C 1.626 179.253 177.584 0.071 0.000 1.467 80 A CA 0.938 53.038 52.037 0.104 0.000 0.631 80 A CB -0.736 18.308 19.000 0.074 0.000 1.143 80 A HN 0.475 nan 8.150 nan 0.000 0.502 81 G N 0.298 109.126 108.800 0.046 0.000 4.637 81 G HA2 0.471 4.429 3.960 -0.003 0.000 0.308 81 G HA3 0.471 4.429 3.960 -0.003 0.000 0.308 81 G C -0.373 174.523 174.900 -0.007 0.000 1.377 81 G CA -0.224 44.886 45.100 0.018 0.000 1.176 81 G HN 0.202 nan 8.290 nan 0.000 0.601 82 Q N 0.395 120.186 119.800 -0.014 0.000 2.245 82 Q HA 0.290 4.628 4.340 -0.003 0.000 0.256 82 Q C 0.097 175.996 176.000 -0.170 0.000 0.942 82 Q CA -0.770 54.974 55.803 -0.100 0.000 0.896 82 Q CB 1.999 30.654 28.738 -0.139 0.000 1.272 82 Q HN 0.488 nan 8.270 nan 0.000 0.442 83 R N 3.000 123.345 120.500 -0.259 0.000 2.402 83 R HA 0.164 4.502 4.340 -0.003 0.000 0.331 83 R C -0.585 175.439 176.300 -0.460 0.000 1.040 83 R CA 0.097 55.980 56.100 -0.361 0.000 0.980 83 R CB -0.496 29.490 30.300 -0.522 0.000 0.967 83 R HN 0.491 nan 8.270 nan 0.000 0.440 84 I N 5.886 126.246 120.570 -0.350 0.000 2.307 84 I HA 0.151 4.319 4.170 -0.003 0.000 0.287 84 I C -0.098 175.830 176.117 -0.315 0.000 1.054 84 I CA -0.677 60.399 61.300 -0.372 0.000 1.218 84 I CB 1.453 39.381 38.000 -0.119 0.000 1.398 84 I HN 0.303 nan 8.210 nan 0.000 0.475 85 V N 8.123 127.743 119.914 -0.490 0.000 2.472 85 V HA 0.529 4.647 4.120 -0.003 0.000 0.290 85 V C -0.843 175.147 176.094 -0.172 0.000 1.037 85 V CA -0.682 61.406 62.300 -0.354 0.000 0.908 85 V CB 1.907 33.441 31.823 -0.483 0.000 0.985 85 V HN 0.580 nan 8.190 nan 0.000 0.454 86 L N 8.064 129.255 121.223 -0.055 0.000 2.276 86 L HA 0.675 5.013 4.340 -0.003 0.000 0.286 86 L C -0.063 176.745 176.870 -0.104 0.000 1.024 86 L CA -0.122 54.684 54.840 -0.056 0.000 0.826 86 L CB 0.984 43.025 42.059 -0.030 0.000 1.211 86 L HN 0.893 nan 8.230 nan 0.000 0.422 87 R N 3.475 123.866 120.500 -0.181 0.000 2.832 87 R HA 0.684 5.022 4.340 -0.003 0.000 0.271 87 R C -1.661 174.266 176.300 -0.622 0.000 0.996 87 R CA -0.650 55.286 56.100 -0.273 0.000 0.977 87 R CB 1.277 31.509 30.300 -0.113 0.000 1.168 87 R HN 0.439 nan 8.270 nan 0.000 0.482 88 F N 1.065 120.689 119.950 -0.543 0.000 2.477 88 F HA 0.275 4.800 4.527 -0.003 0.000 0.335 88 F C 0.716 176.231 175.800 -0.475 0.000 1.130 88 F CA -0.881 56.790 58.000 -0.549 0.000 0.948 88 F CB 2.032 40.542 39.000 -0.817 0.000 1.154 88 F HN 0.571 nan 8.300 nan 0.000 0.439 89 D N 2.323 122.653 120.400 -0.117 0.000 2.263 89 D HA 0.051 4.689 4.640 -0.003 0.000 0.208 89 D C 0.477 176.786 176.300 0.015 0.000 0.971 89 D CA 1.059 55.021 54.000 -0.063 0.000 0.867 89 D CB 0.343 41.098 40.800 -0.074 0.000 0.929 89 D HN 0.522 nan 8.370 nan 0.000 0.492 90 A N -0.493 122.355 122.820 0.047 0.000 2.585 90 A HA 0.456 4.774 4.320 -0.003 0.000 0.299 90 A C -1.551 176.092 177.584 0.098 0.000 1.047 90 A CA -0.621 51.491 52.037 0.125 0.000 0.723 90 A CB 1.213 20.266 19.000 0.089 0.000 1.275 90 A HN -0.106 nan 8.150 nan 0.000 0.408 91 V N 1.959 121.955 119.914 0.136 0.000 2.733 91 V HA 0.503 4.621 4.120 -0.003 0.000 0.306 91 V C 1.262 177.251 176.094 -0.176 0.000 1.084 91 V CA 0.219 62.477 62.300 -0.070 0.000 0.905 91 V CB 1.907 33.713 31.823 -0.027 0.000 1.010 91 V HN 1.453 nan 8.190 nan 0.000 0.424 92 T N -0.294 114.050 114.554 -0.350 0.000 2.812 92 T HA -0.106 4.242 4.350 -0.003 0.000 0.264 92 T C 1.192 175.610 174.700 -0.470 0.000 1.042 92 T CA 1.416 63.189 62.100 -0.545 0.000 1.140 92 T CB -0.107 68.332 68.868 -0.716 0.000 0.870 92 T HN 0.711 nan 8.240 nan 0.000 0.445 93 H N -1.265 117.732 119.070 -0.121 0.000 3.091 93 H HA 0.456 5.010 4.556 -0.003 0.000 0.249 93 H C -0.607 174.731 175.328 0.017 0.000 0.985 93 H CA -0.334 55.680 56.048 -0.057 0.000 1.177 93 H CB 0.807 30.539 29.762 -0.051 0.000 1.456 93 H HN 0.533 nan 8.280 nan 0.000 0.467 94 Y N -0.601 119.648 120.300 -0.085 0.000 2.565 94 Y HA 0.467 5.015 4.550 -0.003 0.000 0.330 94 Y C -1.332 174.436 175.900 -0.220 0.000 1.150 94 Y CA -0.600 57.398 58.100 -0.172 0.000 1.055 94 Y CB 1.970 40.345 38.460 -0.141 0.000 1.337 94 Y HN 0.141 nan 8.280 nan 0.000 0.457 95 G N 4.460 112.578 108.800 -1.137 0.000 2.715 95 G HA2 0.475 4.433 3.960 -0.003 0.000 0.297 95 G HA3 0.475 4.433 3.960 -0.003 0.000 0.297 95 G C -2.468 171.828 174.900 -1.008 0.000 1.386 95 G CA -1.234 43.298 45.100 -0.947 0.000 1.157 95 G HN 0.594 nan 8.290 nan 0.000 0.585 96 K N 0.503 120.379 120.400 -0.874 0.000 2.270 96 K HA 0.778 5.096 4.320 -0.003 0.000 0.255 96 K C -0.872 175.410 176.600 -0.530 0.000 0.936 96 K CA -1.017 54.884 56.287 -0.643 0.000 0.809 96 K CB 3.111 35.226 32.500 -0.642 0.000 1.131 96 K HN 0.189 nan 8.250 nan 0.000 0.427 97 V N 2.654 122.287 119.914 -0.468 0.000 2.347 97 V HA 0.262 4.380 4.120 -0.003 0.000 0.280 97 V C -1.196 174.719 176.094 -0.298 0.000 1.021 97 V CA -0.763 61.404 62.300 -0.222 0.000 0.847 97 V CB 0.013 31.836 31.823 0.000 0.000 0.990 97 V HN 0.687 nan 8.190 nan 0.000 0.444 98 W N 3.916 125.234 121.300 0.030 0.000 2.357 98 W HA 0.500 5.158 4.660 -0.003 0.000 0.317 98 W C 0.239 176.858 176.519 0.167 0.000 1.101 98 W CA -0.787 56.592 57.345 0.056 0.000 1.380 98 W CB 1.237 30.735 29.460 0.064 0.000 1.266 98 W HN 0.383 nan 8.180 nan 0.000 0.419 99 V N 6.837 126.927 119.914 0.293 0.000 2.276 99 V HA 0.152 4.270 4.120 -0.003 0.000 0.249 99 V C 0.560 176.812 176.094 0.265 0.000 1.160 99 V CA -0.041 62.410 62.300 0.252 0.000 1.042 99 V CB -0.705 31.229 31.823 0.186 0.000 1.224 99 V HN 0.704 nan 8.190 nan 0.000 0.496 100 N N 5.199 124.069 118.700 0.284 0.000 2.681 100 N HA -0.195 4.543 4.740 -0.003 0.000 0.259 100 N C 0.445 176.131 175.510 0.293 0.000 1.066 100 N CA 1.162 54.354 53.050 0.236 0.000 0.717 100 N CB -1.052 37.525 38.487 0.151 0.000 0.885 100 N HN 1.069 nan 8.380 nan 0.000 0.547 101 N N -2.406 116.567 118.700 0.454 0.000 2.828 101 N HA -0.233 4.505 4.740 -0.003 0.000 0.248 101 N C -0.644 175.184 175.510 0.530 0.000 1.044 101 N CA 1.193 54.566 53.050 0.538 0.000 0.851 101 N CB -0.782 37.866 38.487 0.268 0.000 1.136 101 N HN 0.599 nan 8.380 nan 0.000 0.572 102 Q N 1.221 121.286 119.800 0.442 0.000 2.322 102 Q HA 0.337 4.675 4.340 -0.003 0.000 0.265 102 Q C -0.409 175.717 176.000 0.210 0.000 0.985 102 Q CA -0.469 55.490 55.803 0.260 0.000 0.849 102 Q CB 1.175 29.966 28.738 0.089 0.000 1.274 102 Q HN 0.461 nan 8.270 nan 0.000 0.449 103 E N 2.669 122.869 120.200 0.001 0.000 2.259 103 E HA 0.462 4.810 4.350 -0.003 0.000 0.281 103 E C -0.454 175.881 176.600 -0.441 0.000 1.027 103 E CA -0.651 55.387 56.400 -0.603 0.000 0.838 103 E CB 0.895 29.767 29.700 -1.381 0.000 1.066 103 E HN 0.355 nan 8.360 nan 0.000 0.401 107 H N -0.038 118.711 119.070 -0.537 0.000 2.961 107 H HA 0.348 4.903 4.556 -0.003 0.000 0.371 107 H C -0.460 174.708 175.328 -0.267 0.000 1.190 107 H CA -0.381 55.308 56.048 -0.599 0.000 1.138 107 H CB 2.115 30.937 29.762 -1.568 0.000 1.816 107 H HN 0.440 nan 8.280 nan 0.000 0.551 108 Q N 2.137 121.419 119.800 -0.864 0.000 2.481 108 Q HA 0.249 4.587 4.340 -0.003 0.000 0.219 108 Q C 0.495 176.273 176.000 -0.371 0.000 0.920 108 Q CA 0.818 56.350 55.803 -0.451 0.000 0.915 108 Q CB 0.185 28.746 28.738 -0.295 0.000 1.057 108 Q HN 0.871 nan 8.270 nan 0.000 0.581 109 G N 0.341 108.810 108.800 -0.553 0.000 2.202 109 G HA2 0.166 4.124 3.960 -0.003 0.000 0.251 109 G HA3 0.166 4.124 3.960 -0.003 0.000 0.251 109 G C 0.913 175.966 174.900 0.254 0.000 1.219 109 G CA 0.427 45.567 45.100 0.066 0.000 0.943 109 G HN 0.343 nan 8.290 nan 0.000 0.465 110 G N 0.932 109.864 108.800 0.221 0.000 2.559 110 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.216 110 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.216 110 G C 0.687 175.327 174.900 -0.433 0.000 1.126 110 G CA 0.535 45.591 45.100 -0.074 0.000 0.778 110 G HN 0.683 nan 8.290 nan 0.000 0.543 111 Y N 0.231 120.660 120.300 0.216 0.000 2.717 111 Y HA 0.265 4.813 4.550 -0.003 0.000 0.250 111 Y C 0.472 176.501 175.900 0.215 0.000 1.149 111 Y CA -0.468 57.754 58.100 0.203 0.000 1.211 111 Y CB 0.560 39.163 38.460 0.238 0.000 1.289 111 Y HN 0.042 nan 8.280 nan 0.000 0.552 112 T N -1.323 113.416 114.554 0.310 0.000 2.907 112 T HA 0.495 4.843 4.350 -0.003 0.000 0.292 112 T C -2.967 171.821 174.700 0.147 0.000 1.043 112 T CA -2.445 59.801 62.100 0.244 0.000 1.003 112 T CB 2.378 71.410 68.868 0.273 0.000 1.084 112 T HN -0.342 nan 8.240 nan 0.000 0.483 113 P HA 0.460 nan 4.420 nan 0.000 0.272 113 P C -0.986 176.369 177.300 0.092 0.000 1.230 113 P CA -0.457 62.678 63.100 0.059 0.000 0.788 113 P CB 0.142 31.863 31.700 0.034 0.000 0.949 114 F N -1.427 118.438 119.950 -0.141 0.000 2.630 114 F HA 0.558 5.083 4.527 -0.003 0.000 0.325 114 F C -0.861 174.990 175.800 0.085 0.000 1.184 114 F CA -1.012 56.934 58.000 -0.089 0.000 1.011 114 F CB 1.640 40.483 39.000 -0.262 0.000 1.268 114 F HN 0.255 nan 8.300 nan 0.000 0.480 115 E N 2.637 122.909 120.200 0.120 0.000 2.272 115 E HA 0.777 5.125 4.350 -0.003 0.000 0.269 115 E C -0.961 175.715 176.600 0.127 0.000 0.877 115 E CA -1.056 55.398 56.400 0.090 0.000 0.755 115 E CB 2.227 31.996 29.700 0.116 0.000 1.192 115 E HN 0.776 nan 8.360 nan 0.000 0.422 116 A N 3.223 126.105 122.820 0.104 0.000 2.013 116 A HA 0.144 4.462 4.320 -0.003 0.000 0.204 116 A C 0.322 177.937 177.584 0.051 0.000 1.262 116 A CA 0.875 52.965 52.037 0.088 0.000 0.800 116 A CB 0.102 19.149 19.000 0.079 0.000 0.909 116 A HN 0.704 nan 8.150 nan 0.000 0.472 117 D N -1.084 119.322 120.400 0.011 0.000 2.433 117 D HA 0.478 5.116 4.640 -0.003 0.000 0.236 117 D C 0.099 176.373 176.300 -0.044 0.000 1.026 117 D CA -0.022 54.001 54.000 0.038 0.000 0.884 117 D CB 2.232 43.087 40.800 0.092 0.000 1.384 117 D HN 0.350 nan 8.370 nan 0.000 0.477 118 V N 0.502 120.422 119.914 0.011 0.000 3.488 118 V HA 0.482 4.600 4.120 -0.003 0.000 0.291 118 V C 1.307 177.372 176.094 -0.049 0.000 1.163 118 V CA 0.021 62.272 62.300 -0.083 0.000 0.971 118 V CB 0.441 32.204 31.823 -0.101 0.000 1.245 118 V HN 0.690 nan 8.190 nan 0.000 0.456 119 T N 0.496 114.994 114.554 -0.093 0.000 2.759 119 T HA -0.029 4.319 4.350 -0.003 0.000 0.269 119 T C -0.510 174.113 174.700 -0.128 0.000 1.042 119 T CA 2.437 64.494 62.100 -0.072 0.000 1.140 119 T CB -1.532 67.299 68.868 -0.062 0.000 0.864 119 T HN 0.709 nan 8.240 nan 0.000 0.455 120 P HA -0.172 nan 4.420 nan 0.000 0.222 120 P C 0.595 177.585 177.300 -0.518 0.000 1.154 120 P CA 1.463 64.241 63.100 -0.536 0.000 0.874 120 P CB -0.237 30.871 31.700 -0.986 0.000 0.787 121 Y N -2.719 117.602 120.300 0.036 0.000 2.466 121 Y HA 0.219 4.767 4.550 -0.003 0.000 0.272 121 Y C 0.721 176.653 175.900 0.053 0.000 1.169 121 Y CA -0.189 57.943 58.100 0.054 0.000 1.285 121 Y CB 0.138 38.638 38.460 0.067 0.000 1.078 121 Y HN -0.274 nan 8.280 nan 0.000 0.523 122 V N 0.949 120.927 119.914 0.108 0.000 2.777 122 V HA 0.306 4.424 4.120 -0.003 0.000 0.306 122 V C -0.493 175.626 176.094 0.042 0.000 1.112 122 V CA -1.516 60.831 62.300 0.078 0.000 0.917 122 V CB 2.339 34.220 31.823 0.097 0.000 1.018 122 V HN -0.061 nan 8.190 nan 0.000 0.426 123 I N 3.439 124.024 120.570 0.025 0.000 2.395 123 I HA 0.573 4.741 4.170 -0.003 0.000 0.289 123 I C 1.153 177.284 176.117 0.024 0.000 1.023 123 I CA -0.076 61.236 61.300 0.020 0.000 1.350 123 I CB 1.444 39.447 38.000 0.005 0.000 1.409 123 I HN 0.846 nan 8.210 nan 0.000 0.507 124 A N 4.464 127.313 122.820 0.048 0.000 2.521 124 A HA 0.353 4.671 4.320 -0.003 0.000 0.237 124 A C 1.470 179.059 177.584 0.010 0.000 1.087 124 A CA 0.506 52.572 52.037 0.048 0.000 0.777 124 A CB -0.551 18.496 19.000 0.079 0.000 1.035 124 A HN 1.320 nan 8.150 nan 0.000 0.510 125 G N -0.243 108.560 108.800 0.005 0.000 2.175 125 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.265 125 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.265 125 G C 0.220 175.135 174.900 0.025 0.000 0.979 125 G CA 1.293 46.435 45.100 0.069 0.000 0.663 125 G HN 0.947 nan 8.290 nan 0.000 0.533 126 K N -0.346 119.957 120.400 -0.163 0.000 2.400 126 K HA 0.635 4.953 4.320 -0.003 0.000 0.246 126 K C -0.416 175.794 176.600 -0.649 0.000 0.995 126 K CA -0.718 55.334 56.287 -0.392 0.000 0.840 126 K CB 1.693 34.075 32.500 -0.197 0.000 1.293 126 K HN 0.027 nan 8.250 nan 0.000 0.445 127 S N 1.498 116.733 115.700 -0.776 0.000 2.474 127 S HA 0.208 4.676 4.470 -0.003 0.000 0.276 127 S C -0.142 174.294 174.600 -0.273 0.000 1.227 127 S CA -0.826 56.998 58.200 -0.627 0.000 1.050 127 S CB 0.299 63.164 63.200 -0.558 0.000 0.939 127 S HN 0.332 nan 8.310 nan 0.000 0.490 128 V N 3.011 122.820 119.914 -0.175 0.000 2.716 128 V HA 0.593 4.712 4.120 -0.003 0.000 0.304 128 V C 0.289 176.359 176.094 -0.041 0.000 1.053 128 V CA -1.166 61.096 62.300 -0.062 0.000 0.984 128 V CB 1.188 33.014 31.823 0.004 0.000 1.021 128 V HN 0.780 nan 8.190 nan 0.000 0.467 129 R N 3.002 123.508 120.500 0.011 0.000 2.246 129 R HA 0.576 4.914 4.340 -0.003 0.000 0.332 129 R C -1.303 175.062 176.300 0.109 0.000 0.974 129 R CA -0.542 55.574 56.100 0.028 0.000 0.837 129 R CB 0.893 31.213 30.300 0.033 0.000 1.145 129 R HN 0.837 nan 8.270 nan 0.000 0.467 130 I N 4.118 124.746 120.570 0.097 0.000 2.331 130 I HA 0.211 4.379 4.170 -0.003 0.000 0.292 130 I C -0.182 176.134 176.117 0.332 0.000 0.998 130 I CA -0.430 61.001 61.300 0.217 0.000 1.267 130 I CB 2.081 40.194 38.000 0.187 0.000 1.386 130 I HN 0.562 nan 8.210 nan 0.000 0.476 131 T N 5.628 120.465 114.554 0.473 0.000 2.807 131 T HA 0.473 4.821 4.350 -0.003 0.000 0.279 131 T C -0.283 174.783 174.700 0.611 0.000 0.993 131 T CA -0.522 61.942 62.100 0.608 0.000 0.970 131 T CB 2.104 71.391 68.868 0.697 0.000 0.950 131 T HN 0.160 nan 8.240 nan 0.000 0.441 132 V N 2.214 122.465 119.914 0.561 0.000 2.417 132 V HA 0.380 4.498 4.120 -0.003 0.000 0.291 132 V C 0.019 176.158 176.094 0.076 0.000 1.024 132 V CA -0.906 61.541 62.300 0.244 0.000 0.861 132 V CB 1.594 33.482 31.823 0.108 0.000 0.985 132 V HN 1.117 nan 8.190 nan 0.000 0.436 133 C N 6.898 126.050 119.300 -0.247 0.000 2.255 133 C HA 0.703 5.161 4.460 -0.003 0.000 0.326 133 C C -0.056 174.619 174.990 -0.524 0.000 1.258 133 C CA -0.286 58.335 59.018 -0.663 0.000 1.676 133 C CB -0.275 26.968 27.740 -0.827 0.000 2.314 133 C HN 0.692 nan 8.230 nan 0.000 0.509 134 V N 7.083 126.776 119.914 -0.368 0.000 2.398 134 V HA 0.425 4.543 4.120 -0.003 0.000 0.286 134 V C -0.036 176.034 176.094 -0.040 0.000 1.026 134 V CA -0.325 61.846 62.300 -0.215 0.000 0.868 134 V CB 1.575 33.335 31.823 -0.105 0.000 0.982 134 V HN 0.906 nan 8.190 nan 0.000 0.443 135 N N 2.950 121.694 118.700 0.074 0.000 2.319 135 N HA 0.418 5.157 4.740 -0.003 0.000 0.305 135 N C 0.219 175.838 175.510 0.182 0.000 1.103 135 N CA -0.686 52.467 53.050 0.171 0.000 0.815 135 N CB 1.614 40.254 38.487 0.255 0.000 1.288 135 N HN 0.772 nan 8.380 nan 0.000 0.493 136 N N 0.357 119.154 118.700 0.161 0.000 2.241 136 N HA 0.125 4.863 4.740 -0.003 0.000 0.238 136 N C -1.155 174.391 175.510 0.061 0.000 1.244 136 N CA -0.448 52.713 53.050 0.186 0.000 0.880 136 N CB 0.472 39.087 38.487 0.214 0.000 1.179 136 N HN 0.453 nan 8.380 nan 0.000 0.513 137 E N 1.423 121.607 120.200 -0.027 0.000 2.313 137 E HA 0.251 4.599 4.350 -0.003 0.000 0.276 137 E C -0.679 175.780 176.600 -0.235 0.000 1.031 137 E CA -0.276 56.043 56.400 -0.134 0.000 0.857 137 E CB 1.971 31.595 29.700 -0.126 0.000 1.040 137 E HN 0.273 nan 8.360 nan 0.000 0.408 138 L N 3.540 124.586 121.223 -0.294 0.000 2.322 138 L HA 0.359 4.697 4.340 -0.003 0.000 0.281 138 L C -0.013 176.675 176.870 -0.304 0.000 1.014 138 L CA -0.762 53.870 54.840 -0.346 0.000 0.815 138 L CB 1.014 42.820 42.059 -0.422 0.000 1.247 138 L HN 0.625 nan 8.230 nan 0.000 0.421 139 N N 0.013 118.556 118.700 -0.262 0.000 3.283 139 N HA 0.258 4.996 4.740 -0.003 0.000 0.338 139 N C -0.247 175.145 175.510 -0.197 0.000 1.517 139 N CA -0.869 52.045 53.050 -0.226 0.000 0.733 139 N CB 0.302 38.728 38.487 -0.101 0.000 1.797 139 N HN 0.475 nan 8.380 nan 0.000 0.637 140 W N -1.263 120.015 121.300 -0.037 0.000 3.077 140 W HA 0.136 4.795 4.660 -0.003 0.000 0.245 140 W C 0.687 177.197 176.519 -0.014 0.000 1.316 140 W CA 0.084 57.415 57.345 -0.024 0.000 1.537 140 W CB 0.353 29.811 29.460 -0.003 0.000 1.131 140 W HN 0.476 nan 8.180 nan 0.000 0.695 141 Q N -1.362 118.537 119.800 0.166 0.000 2.164 141 Q HA 0.134 4.472 4.340 -0.003 0.000 0.226 141 Q C 0.653 176.688 176.000 0.059 0.000 0.813 141 Q CA 0.230 56.109 55.803 0.128 0.000 0.978 141 Q CB 0.880 29.667 28.738 0.082 0.000 1.149 141 Q HN -0.166 nan 8.270 nan 0.000 0.489 142 T N -0.512 114.040 114.554 -0.004 0.000 2.902 142 T HA 0.685 5.033 4.350 -0.003 0.000 0.280 142 T C -0.704 173.983 174.700 -0.022 0.000 0.992 142 T CA -0.428 61.636 62.100 -0.060 0.000 1.015 142 T CB 0.454 69.222 68.868 -0.166 0.000 1.044 142 T HN 0.061 nan 8.240 nan 0.000 0.520 143 I N 4.247 124.818 120.570 0.001 0.000 2.476 143 I HA 0.341 4.510 4.170 -0.003 0.000 0.281 143 I C -2.253 173.931 176.117 0.112 0.000 1.040 143 I CA -2.097 59.245 61.300 0.070 0.000 1.094 143 I CB 2.276 40.343 38.000 0.112 0.000 1.219 143 I HN 0.513 nan 8.210 nan 0.000 0.450 144 P HA 0.071 nan 4.420 nan 0.000 0.270 144 P C -2.468 174.765 177.300 -0.112 0.000 1.221 144 P CA -0.605 62.509 63.100 0.022 0.000 0.788 144 P CB -0.131 31.589 31.700 0.034 0.000 0.904 145 P HA 0.292 nan 4.420 nan 0.000 0.276 145 P C -0.273 176.788 177.300 -0.399 0.000 1.252 145 P CA 0.157 63.054 63.100 -0.338 0.000 0.802 145 P CB 0.886 32.288 31.700 -0.498 0.000 1.035 149 I N 4.734 125.264 120.570 -0.067 0.000 2.315 149 I HA 0.489 4.658 4.170 -0.003 0.000 0.291 149 I C 0.715 176.812 176.117 -0.034 0.000 1.006 149 I CA 0.055 61.332 61.300 -0.039 0.000 1.265 149 I CB 0.968 38.946 38.000 -0.036 0.000 1.387 149 I HN 0.714 nan 8.210 nan 0.000 0.475 150 T N 5.230 119.771 114.554 -0.022 0.000 2.744 150 T HA 0.184 4.532 4.350 -0.003 0.000 0.291 150 T C 0.116 174.813 174.700 -0.006 0.000 0.957 150 T CA -0.377 61.714 62.100 -0.016 0.000 1.002 150 T CB 0.932 69.792 68.868 -0.013 0.000 0.919 150 T HN 0.431 nan 8.240 nan 0.000 0.468 151 D N 1.749 122.147 120.400 -0.003 0.000 2.364 151 D HA -0.017 4.622 4.640 -0.003 0.000 0.236 151 D C 1.545 177.849 176.300 0.006 0.000 1.221 151 D CA -0.034 53.968 54.000 0.004 0.000 0.891 151 D CB 0.656 41.461 40.800 0.008 0.000 1.190 151 D HN 0.549 nan 8.370 nan 0.000 0.449 152 E N 0.104 120.309 120.200 0.008 0.000 2.301 152 E HA -0.243 4.106 4.350 -0.003 0.000 0.202 152 E C -0.139 176.468 176.600 0.011 0.000 1.017 152 E CA 0.969 57.375 56.400 0.010 0.000 0.831 152 E CB -0.524 29.182 29.700 0.011 0.000 0.742 152 E HN 0.369 nan 8.360 nan 0.000 0.491 153 N N -0.735 117.972 118.700 0.013 0.000 2.791 153 N HA 0.272 5.010 4.740 -0.003 0.000 0.265 153 N C 0.172 175.692 175.510 0.017 0.000 1.580 153 N CA 0.029 53.089 53.050 0.016 0.000 0.809 153 N CB 0.942 39.440 38.487 0.019 0.000 1.178 153 N HN 0.050 nan 8.380 nan 0.000 0.499 154 G N 0.466 109.273 108.800 0.013 0.000 2.439 154 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.305 154 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.305 154 G C 0.074 174.982 174.900 0.013 0.000 0.966 154 G CA 0.875 45.982 45.100 0.012 0.000 0.890 154 G HN 0.672 nan 8.290 nan 0.000 0.513 155 K N 0.343 120.750 120.400 0.011 0.000 2.248 155 K HA 0.480 4.798 4.320 -0.003 0.000 0.281 155 K C 0.334 176.930 176.600 -0.007 0.000 1.054 155 K CA -0.478 55.816 56.287 0.012 0.000 0.903 155 K CB 0.471 32.982 32.500 0.019 0.000 1.077 155 K HN 0.135 nan 8.250 nan 0.000 0.474 156 K N 4.207 124.592 120.400 -0.024 0.000 2.293 156 K HA 0.218 4.536 4.320 -0.003 0.000 0.267 156 K C -0.896 175.669 176.600 -0.058 0.000 1.010 156 K CA -0.636 55.620 56.287 -0.053 0.000 0.875 156 K CB 1.458 33.907 32.500 -0.086 0.000 1.106 156 K HN 0.361 nan 8.250 nan 0.000 0.450 157 K N 3.087 123.455 120.400 -0.053 0.000 2.559 157 K HA 0.086 4.404 4.320 -0.003 0.000 0.249 157 K C -1.023 175.534 176.600 -0.072 0.000 0.958 157 K CA -0.632 55.627 56.287 -0.048 0.000 0.901 157 K CB 1.254 33.737 32.500 -0.028 0.000 1.124 157 K HN 0.315 nan 8.250 nan 0.000 0.437 158 Q N 2.307 122.059 119.800 -0.080 0.000 2.297 158 Q HA 0.157 4.495 4.340 -0.003 0.000 0.267 158 Q C -0.915 175.033 176.000 -0.087 0.000 1.006 158 Q CA 0.178 55.921 55.803 -0.099 0.000 0.896 158 Q CB 0.865 29.540 28.738 -0.104 0.000 1.186 158 Q HN 0.566 nan 8.270 nan 0.000 0.392 159 S N 3.657 119.254 115.700 -0.173 0.000 2.536 159 S HA 0.843 5.311 4.470 -0.003 0.000 0.298 159 S C -1.016 173.301 174.600 -0.472 0.000 1.083 159 S CA -0.703 57.306 58.200 -0.318 0.000 0.995 159 S CB 0.821 63.827 63.200 -0.324 0.000 1.058 159 S HN 0.643 nan 8.310 nan 0.000 0.488 160 Y N -1.559 118.225 120.300 -0.860 0.000 2.818 160 Y HA 0.762 5.310 4.550 -0.003 0.000 0.322 160 Y C -0.564 174.544 175.900 -1.319 0.000 1.323 160 Y CA -1.641 55.682 58.100 -1.295 0.000 1.090 160 Y CB 0.551 38.299 38.460 -1.188 0.000 1.328 160 Y HN 0.452 nan 8.280 nan 0.000 0.482 161 F N -0.106 119.603 119.950 -0.402 0.000 2.706 161 F HA 0.242 4.767 4.527 -0.003 0.000 0.313 161 F C 0.800 176.488 175.800 -0.187 0.000 1.096 161 F CA -0.883 56.955 58.000 -0.271 0.000 1.219 161 F CB -0.258 38.643 39.000 -0.165 0.000 1.051 161 F HN 0.498 nan 8.300 nan 0.000 0.568 162 H N -1.298 117.762 119.070 -0.017 0.000 2.497 162 H HA 0.341 4.896 4.556 -0.003 0.000 0.331 162 H C 0.126 175.398 175.328 -0.093 0.000 1.457 162 H CA -0.388 55.601 56.048 -0.098 0.000 1.459 162 H CB 0.875 30.437 29.762 -0.333 0.000 1.728 162 H HN -0.069 nan 8.280 nan 0.000 0.691 163 D N -0.138 120.357 120.400 0.158 0.000 2.394 163 D HA 0.039 4.677 4.640 -0.003 0.000 0.237 163 D C 0.422 176.946 176.300 0.374 0.000 1.028 163 D CA 0.197 54.381 54.000 0.307 0.000 0.937 163 D CB -0.215 40.935 40.800 0.582 0.000 1.072 163 D HN 0.433 nan 8.370 nan 0.000 0.457 164 F N 0.235 120.483 119.950 0.495 0.000 2.553 164 F HA 0.194 4.719 4.527 -0.003 0.000 0.356 164 F C 0.274 176.347 175.800 0.455 0.000 1.142 164 F CA -1.305 56.949 58.000 0.423 0.000 1.322 164 F CB -0.306 38.716 39.000 0.036 0.000 1.126 164 F HN -0.160 nan 8.300 nan 0.000 0.599 165 F N 2.942 123.097 119.950 0.342 0.000 2.607 165 F HA 0.044 4.569 4.527 -0.003 0.000 0.374 165 F C 0.727 176.532 175.800 0.009 0.000 1.104 165 F CA -0.073 57.977 58.000 0.082 0.000 1.296 165 F CB 0.157 38.999 39.000 -0.263 0.000 1.085 165 F HN 0.669 nan 8.300 nan 0.000 0.584 166 N N 5.271 123.415 118.700 -0.926 0.000 2.895 166 N HA 0.058 4.796 4.740 -0.003 0.000 0.277 166 N C -1.524 173.675 175.510 -0.519 0.000 1.185 166 N CA -0.110 52.538 53.050 -0.670 0.000 1.106 166 N CB -0.536 37.318 38.487 -1.055 0.000 1.422 166 N HN 0.382 nan 8.380 nan 0.000 0.521 167 Y N 1.156 121.479 120.300 0.037 0.000 2.377 167 Y HA 0.419 4.967 4.550 -0.003 0.000 0.330 167 Y C 0.743 176.621 175.900 -0.037 0.000 1.108 167 Y CA -0.434 57.744 58.100 0.130 0.000 1.308 167 Y CB 0.846 39.453 38.460 0.244 0.000 1.216 167 Y HN 0.392 nan 8.280 nan 0.000 0.518 168 A N 1.958 124.690 122.820 -0.147 0.000 2.475 168 A HA 0.938 5.257 4.320 -0.003 0.000 0.301 168 A C -0.063 177.172 177.584 -0.582 0.000 1.059 168 A CA 0.007 51.819 52.037 -0.375 0.000 0.710 168 A CB 1.622 20.502 19.000 -0.201 0.000 1.288 168 A HN 1.197 nan 8.150 nan 0.000 0.408 169 G N -0.339 108.175 108.800 -0.478 0.000 2.362 169 G HA2 0.357 4.315 3.960 -0.003 0.000 0.288 169 G HA3 0.357 4.315 3.960 -0.003 0.000 0.288 169 G C -0.966 173.625 174.900 -0.516 0.000 1.305 169 G CA -0.560 44.444 45.100 -0.160 0.000 0.910 169 G HN 1.104 nan 8.290 nan 0.000 0.518 170 I N 1.022 121.340 120.570 -0.420 0.000 2.494 170 I HA 0.191 4.359 4.170 -0.003 0.000 0.289 170 I C 1.046 177.037 176.117 -0.211 0.000 1.106 170 I CA 0.072 61.162 61.300 -0.349 0.000 1.369 170 I CB 0.360 38.130 38.000 -0.385 0.000 1.410 170 I HN 0.631 nan 8.210 nan 0.000 0.523 171 H N 5.044 124.057 119.070 -0.095 0.000 2.520 171 H HA 0.226 4.780 4.556 -0.003 0.000 0.279 171 H C 0.728 176.052 175.328 -0.007 0.000 0.990 171 H CA 0.296 56.306 56.048 -0.063 0.000 1.288 171 H CB 0.579 30.284 29.762 -0.095 0.000 1.446 171 H HN 0.538 nan 8.280 nan 0.000 0.538 172 R N -0.356 120.196 120.500 0.087 0.000 3.018 172 R HA 0.406 4.744 4.340 -0.003 0.000 0.243 172 R C -0.436 175.858 176.300 -0.011 0.000 1.315 172 R CA -0.843 55.276 56.100 0.032 0.000 1.039 172 R CB 1.448 31.742 30.300 -0.010 0.000 1.315 172 R HN -0.070 nan 8.270 nan 0.000 0.492 173 S N 0.282 115.948 115.700 -0.057 0.000 2.572 173 S HA 0.209 4.677 4.470 -0.003 0.000 0.279 173 S C -0.330 174.233 174.600 -0.063 0.000 1.341 173 S CA -0.569 57.605 58.200 -0.042 0.000 1.043 173 S CB 1.185 64.350 63.200 -0.059 0.000 0.887 173 S HN 0.328 nan 8.310 nan 0.000 0.516 177 Y N 1.454 121.663 120.300 -0.151 0.000 2.571 177 Y HA 0.804 5.352 4.550 -0.004 0.000 0.341 177 Y C -1.268 174.349 175.900 -0.472 0.000 1.076 177 Y CA -0.666 57.269 58.100 -0.275 0.000 1.029 177 Y CB 2.197 40.565 38.460 -0.154 0.000 1.308 177 Y HN 0.579 nan 8.280 nan 0.000 0.461 178 T N 2.542 116.645 114.554 -0.752 0.000 2.876 178 T HA 0.631 4.979 4.350 -0.003 0.000 0.289 178 T C -1.059 173.293 174.700 -0.580 0.000 1.014 178 T CA -0.222 61.339 62.100 -0.898 0.000 0.986 178 T CB 1.149 69.219 68.868 -1.329 0.000 1.021 178 T HN 1.005 nan 8.240 nan 0.000 0.458 179 T N 2.674 116.889 114.554 -0.565 0.000 2.893 179 T HA 0.763 5.111 4.350 -0.003 0.000 0.291 179 T C -2.977 171.562 174.700 -0.269 0.000 1.028 179 T CA -2.158 59.747 62.100 -0.325 0.000 0.995 179 T CB 1.900 70.599 68.868 -0.280 0.000 1.051 179 T HN 0.308 nan 8.240 nan 0.000 0.470 180 P HA 0.164 nan 4.420 nan 0.000 0.271 180 P C 0.493 177.813 177.300 0.033 0.000 1.233 180 P CA -0.340 62.739 63.100 -0.035 0.000 0.789 180 P CB 0.581 32.300 31.700 0.032 0.000 0.951 181 N N -1.248 117.493 118.700 0.068 0.000 2.519 181 N HA -0.054 4.684 4.740 -0.003 0.000 0.186 181 N C 0.566 176.298 175.510 0.370 0.000 1.062 181 N CA 1.129 54.287 53.050 0.179 0.000 0.910 181 N CB -0.110 38.434 38.487 0.095 0.000 0.958 181 N HN 0.381 nan 8.380 nan 0.000 0.445 182 T N 1.543 116.277 114.554 0.299 0.000 2.824 182 T HA 0.448 4.796 4.350 -0.003 0.000 0.280 182 T C -1.335 173.597 174.700 0.388 0.000 0.995 182 T CA -0.679 61.566 62.100 0.240 0.000 1.009 182 T CB 0.806 69.725 68.868 0.084 0.000 0.955 182 T HN 0.199 nan 8.240 nan 0.000 0.452 183 W N 3.379 124.671 121.300 -0.014 0.000 4.000 183 W HA 0.352 5.010 4.660 -0.003 0.000 0.302 183 W C -1.103 175.402 176.519 -0.022 0.000 1.206 183 W CA -1.442 55.898 57.345 -0.008 0.000 1.286 183 W CB -0.627 28.824 29.460 -0.015 0.000 1.234 183 W HN 0.497 nan 8.180 nan 0.000 0.477 184 V N 4.665 124.578 119.914 -0.002 0.000 2.539 184 V HA -0.163 3.955 4.120 -0.003 0.000 0.294 184 V C 0.921 176.959 176.094 -0.092 0.000 0.994 184 V CA 1.970 64.200 62.300 -0.117 0.000 1.169 184 V CB 0.827 32.604 31.823 -0.078 0.000 0.898 184 V HN 0.652 nan 8.190 nan 0.000 0.471 185 D N 3.966 124.187 120.400 -0.297 0.000 2.271 185 D HA 0.128 4.766 4.640 -0.003 0.000 0.206 185 D C 0.330 176.471 176.300 -0.266 0.000 0.967 185 D CA 1.076 54.962 54.000 -0.190 0.000 0.867 185 D CB 0.400 40.950 40.800 -0.418 0.000 0.960 185 D HN 0.901 nan 8.370 nan 0.000 0.509 186 D N -1.527 118.630 120.400 -0.405 0.000 2.653 186 D HA 0.441 5.080 4.640 -0.003 0.000 0.258 186 D C -1.143 174.972 176.300 -0.308 0.000 1.252 186 D CA -0.560 53.148 54.000 -0.486 0.000 0.777 186 D CB 1.325 41.429 40.800 -1.160 0.000 1.339 186 D HN -0.087 nan 8.370 nan 0.000 0.422 187 I N -0.431 120.015 120.570 -0.207 0.000 3.458 187 I HA 0.641 4.809 4.170 -0.003 0.000 0.316 187 I C -0.859 175.253 176.117 -0.010 0.000 1.202 187 I CA -0.727 60.517 61.300 -0.093 0.000 0.929 187 I CB 2.663 40.596 38.000 -0.112 0.000 1.340 187 I HN 0.305 nan 8.210 nan 0.000 0.481 188 T N 1.342 115.927 114.554 0.052 0.000 3.289 188 T HA 0.468 4.817 4.350 -0.003 0.000 0.370 188 T C -1.524 173.239 174.700 0.106 0.000 1.546 188 T CA -0.414 61.731 62.100 0.074 0.000 1.144 188 T CB 2.017 70.942 68.868 0.095 0.000 1.379 188 T HN 0.295 nan 8.240 nan 0.000 0.478 189 V N 2.504 122.457 119.914 0.065 0.000 3.007 189 V HA 0.883 5.002 4.120 -0.003 0.000 0.311 189 V C -0.994 175.114 176.094 0.025 0.000 1.120 189 V CA -0.738 61.602 62.300 0.067 0.000 0.980 189 V CB 2.408 34.252 31.823 0.034 0.000 1.033 189 V HN 0.754 nan 8.190 nan 0.000 0.429 190 V N 1.996 121.921 119.914 0.018 0.000 2.711 190 V HA 0.547 4.665 4.120 -0.003 0.000 0.304 190 V C -0.281 175.724 176.094 -0.148 0.000 1.097 190 V CA -0.435 61.809 62.300 -0.094 0.000 0.906 190 V CB 2.321 34.078 31.823 -0.110 0.000 1.015 190 V HN 1.023 nan 8.190 nan 0.000 0.427 191 T N 1.093 115.523 114.554 -0.207 0.000 2.893 191 T HA 0.504 4.852 4.350 -0.003 0.000 0.324 191 T C -0.241 174.364 174.700 -0.158 0.000 1.082 191 T CA -0.593 61.441 62.100 -0.110 0.000 0.983 191 T CB 0.075 68.918 68.868 -0.041 0.000 1.005 191 T HN 0.642 nan 8.240 nan 0.000 0.475 192 H N 2.112 121.213 119.070 0.053 0.000 2.551 192 H HA 0.582 5.135 4.556 -0.004 0.000 0.358 192 H C 0.500 175.889 175.328 0.101 0.000 1.151 192 H CA -0.488 55.601 56.048 0.068 0.000 1.374 192 H CB 1.816 31.622 29.762 0.073 0.000 1.473 192 H HN 0.709 nan 8.280 nan 0.000 0.574 193 V N -1.235 118.837 119.914 0.263 0.000 3.007 193 V HA 0.857 4.975 4.120 -0.003 0.000 0.311 193 V C -1.101 175.208 176.094 0.358 0.000 1.120 193 V CA -0.917 61.547 62.300 0.273 0.000 0.980 193 V CB 1.865 33.816 31.823 0.214 0.000 1.033 193 V HN 0.964 nan 8.190 nan 0.000 0.429 194 A N 4.001 126.950 122.820 0.215 0.000 2.385 194 A HA 0.691 5.010 4.320 -0.003 0.000 0.290 194 A C 0.216 177.781 177.584 -0.032 0.000 1.094 194 A CA 0.050 52.108 52.037 0.035 0.000 0.729 194 A CB 1.193 20.198 19.000 0.008 0.000 1.194 194 A HN 2.189 nan 8.150 nan 0.000 0.442 195 Q N 1.985 121.654 119.800 -0.218 0.000 2.405 195 Q HA -0.367 3.971 4.340 -0.003 0.000 0.265 195 Q C 0.045 176.055 176.000 0.016 0.000 1.096 195 Q CA 2.116 57.855 55.803 -0.108 0.000 0.982 195 Q CB -1.631 27.055 28.738 -0.088 0.000 1.426 195 Q HN 0.883 nan 8.270 nan 0.000 0.527 196 D N -3.047 117.408 120.400 0.092 0.000 2.792 196 D HA -0.196 4.442 4.640 -0.003 0.000 0.192 196 D C -0.041 176.297 176.300 0.062 0.000 1.007 196 D CA 1.539 55.596 54.000 0.095 0.000 1.020 196 D CB -1.589 39.253 40.800 0.070 0.000 1.089 196 D HN 0.611 nan 8.370 nan 0.000 0.438 197 C N -0.108 119.230 119.300 0.064 0.000 2.884 197 C HA 0.351 4.809 4.460 -0.003 0.000 0.287 197 C C 1.703 176.739 174.990 0.078 0.000 1.310 197 C CA -0.276 58.775 59.018 0.055 0.000 1.725 197 C CB -0.869 26.898 27.740 0.046 0.000 2.060 197 C HN 0.343 nan 8.230 nan 0.000 0.618 198 N N -0.764 118.004 118.700 0.114 0.000 2.905 198 N HA 0.175 4.913 4.740 -0.003 0.000 0.237 198 N C 1.041 176.623 175.510 0.120 0.000 1.017 198 N CA 0.588 53.756 53.050 0.197 0.000 1.127 198 N CB 0.155 38.838 38.487 0.327 0.000 1.608 198 N HN 0.419 nan 8.380 nan 0.000 0.522 199 H N -0.953 118.153 119.070 0.060 0.000 5.309 199 H HA 0.508 5.062 4.556 -0.004 0.000 0.131 199 H C -0.798 174.561 175.328 0.052 0.000 1.314 199 H CA -0.136 55.941 56.048 0.048 0.000 0.183 199 H CB 0.017 29.804 29.762 0.043 0.000 1.677 199 H HN 0.143 nan 8.280 nan 0.000 0.200 200 A N 1.247 124.246 122.820 0.299 0.000 2.488 200 A HA 0.300 4.619 4.320 -0.003 0.000 0.249 200 A C 0.195 177.904 177.584 0.208 0.000 1.083 200 A CA 0.719 52.900 52.037 0.240 0.000 0.768 200 A CB 0.093 19.215 19.000 0.203 0.000 1.017 200 A HN 0.308 nan 8.150 nan 0.000 0.496 201 S N 3.016 118.799 115.700 0.138 0.000 2.252 201 S HA 0.374 4.842 4.470 -0.003 0.000 0.187 201 S C -0.297 174.380 174.600 0.128 0.000 1.587 201 S CA -0.516 57.744 58.200 0.100 0.000 1.215 201 S CB -0.275 62.926 63.200 0.001 0.000 1.085 201 S HN 0.673 nan 8.310 nan 0.000 0.466 202 V N 4.031 124.079 119.914 0.222 0.000 2.720 202 V HA 0.084 4.203 4.120 -0.003 0.000 0.307 202 V C 0.321 176.559 176.094 0.241 0.000 1.071 202 V CA 0.635 63.104 62.300 0.282 0.000 1.199 202 V CB 0.700 32.779 31.823 0.426 0.000 0.900 202 V HN 0.875 nan 8.190 nan 0.000 0.494 203 D N 4.937 125.483 120.400 0.242 0.000 2.863 203 D HA 0.351 4.989 4.640 -0.003 0.000 0.245 203 D C -1.086 175.337 176.300 0.206 0.000 1.211 203 D CA -0.534 53.574 54.000 0.180 0.000 0.888 203 D CB 1.034 41.859 40.800 0.041 0.000 1.483 203 D HN 0.452 nan 8.370 nan 0.000 0.533 204 W N 2.298 123.595 121.300 -0.005 0.000 2.902 204 W HA 0.529 5.190 4.660 0.001 0.000 0.346 204 W C -0.594 175.908 176.519 -0.027 0.000 1.139 204 W CA -0.673 56.667 57.345 -0.008 0.000 1.139 204 W CB 2.423 31.886 29.460 0.004 0.000 1.439 204 W HN 0.288 nan 8.180 nan 0.000 0.558 205 Q N 1.232 121.112 119.800 0.133 0.000 2.472 205 Q HA 0.490 4.828 4.340 -0.003 0.000 0.281 205 Q C -1.822 174.182 176.000 0.006 0.000 0.997 205 Q CA -0.586 55.225 55.803 0.015 0.000 0.828 205 Q CB 2.713 31.413 28.738 -0.064 0.000 1.443 205 Q HN 0.372 nan 8.270 nan 0.000 0.390 206 V N 1.150 121.026 119.914 -0.063 0.000 2.817 206 V HA 0.766 4.884 4.120 -0.003 0.000 0.303 206 V C -1.825 174.159 176.094 -0.183 0.000 1.151 206 V CA -0.433 61.818 62.300 -0.081 0.000 0.929 206 V CB 2.144 33.959 31.823 -0.013 0.000 1.030 206 V HN 0.539 nan 8.190 nan 0.000 0.427 207 V N 5.426 125.219 119.914 -0.203 0.000 3.074 207 V HA 0.913 5.032 4.120 -0.003 0.000 0.314 207 V C 0.495 176.331 176.094 -0.430 0.000 1.117 207 V CA 0.056 62.177 62.300 -0.298 0.000 1.014 207 V CB 2.372 34.071 31.823 -0.207 0.000 1.057 207 V HN 1.467 nan 8.190 nan 0.000 0.438 208 A N 3.610 126.009 122.820 -0.701 0.000 3.016 208 A HA 0.459 4.777 4.320 -0.003 0.000 0.303 208 A C 0.527 177.877 177.584 -0.390 0.000 1.507 208 A CA -0.102 51.447 52.037 -0.814 0.000 1.196 208 A CB -0.990 16.787 19.000 -2.040 0.000 1.169 208 A HN 1.140 nan 8.150 nan 0.000 0.544 209 N N 0.012 118.579 118.700 -0.222 0.000 2.681 209 N HA -0.141 4.597 4.740 -0.003 0.000 0.259 209 N C 0.080 175.536 175.510 -0.091 0.000 1.066 209 N CA 1.410 54.393 53.050 -0.111 0.000 0.717 209 N CB -0.966 37.490 38.487 -0.051 0.000 0.885 209 N HN 1.122 nan 8.380 nan 0.000 0.547 210 G N -0.345 108.391 108.800 -0.106 0.000 2.695 210 G HA2 0.450 4.408 3.960 -0.003 0.000 0.290 210 G HA3 0.450 4.408 3.960 -0.003 0.000 0.290 210 G C -1.717 173.143 174.900 -0.067 0.000 1.410 210 G CA -0.461 44.595 45.100 -0.073 0.000 0.844 210 G HN 0.137 nan 8.290 nan 0.000 0.478 211 D N 1.099 121.471 120.400 -0.048 0.000 2.472 211 D HA 0.313 4.951 4.640 -0.003 0.000 0.234 211 D C 0.564 176.838 176.300 -0.043 0.000 1.088 211 D CA -0.236 53.736 54.000 -0.046 0.000 0.882 211 D CB 1.346 42.125 40.800 -0.035 0.000 1.037 211 D HN 0.379 nan 8.370 nan 0.000 0.520 212 V N 2.289 122.170 119.914 -0.055 0.000 2.479 212 V HA 0.323 4.441 4.120 -0.003 0.000 0.281 212 V C 0.099 176.169 176.094 -0.041 0.000 1.031 212 V CA -0.174 62.098 62.300 -0.047 0.000 1.038 212 V CB 1.108 32.895 31.823 -0.060 0.000 0.981 212 V HN 0.336 nan 8.190 nan 0.000 0.478 213 S N 4.280 119.965 115.700 -0.025 0.000 2.525 213 S HA 0.745 5.213 4.470 -0.003 0.000 0.290 213 S C -0.706 173.887 174.600 -0.013 0.000 1.152 213 S CA -0.522 57.665 58.200 -0.022 0.000 1.072 213 S CB 1.554 64.746 63.200 -0.014 0.000 1.027 213 S HN 1.028 nan 8.310 nan 0.000 0.500 214 V N 4.198 124.102 119.914 -0.017 0.000 2.588 214 V HA 0.610 4.728 4.120 -0.003 0.000 0.304 214 V C -1.527 174.564 176.094 -0.005 0.000 1.042 214 V CA -0.653 61.642 62.300 -0.008 0.000 0.877 214 V CB 2.064 33.878 31.823 -0.016 0.000 0.996 214 V HN 1.010 nan 8.190 nan 0.000 0.425 215 E N 5.571 125.775 120.200 0.006 0.000 2.260 215 E HA 0.438 4.786 4.350 -0.003 0.000 0.266 215 E C -0.969 175.641 176.600 0.016 0.000 0.887 215 E CA -0.650 55.754 56.400 0.006 0.000 0.777 215 E CB 2.086 31.790 29.700 0.006 0.000 1.205 215 E HN 0.474 nan 8.360 nan 0.000 0.414 216 L N 4.851 126.077 121.223 0.006 0.000 2.283 216 L HA 0.420 4.758 4.340 -0.003 0.000 0.287 216 L C 0.365 177.261 176.870 0.044 0.000 1.073 216 L CA 0.063 54.911 54.840 0.014 0.000 0.822 216 L CB 0.661 42.692 42.059 -0.048 0.000 1.186 216 L HN 0.928 nan 8.230 nan 0.000 0.436 217 R N 3.399 123.953 120.500 0.090 0.000 2.287 217 R HA 0.221 4.559 4.340 -0.003 0.000 0.197 217 R C -0.727 175.651 176.300 0.131 0.000 0.900 217 R CA 0.345 56.500 56.100 0.092 0.000 1.052 217 R CB 0.461 30.791 30.300 0.051 0.000 1.117 217 R HN 0.716 nan 8.270 nan 0.000 0.568 218 D N -1.405 119.098 120.400 0.172 0.000 2.769 218 D HA 0.381 5.019 4.640 -0.003 0.000 0.219 218 D C -0.526 175.745 176.300 -0.049 0.000 1.245 218 D CA -0.512 53.534 54.000 0.076 0.000 0.801 218 D CB 1.864 42.671 40.800 0.012 0.000 1.598 218 D HN -0.005 nan 8.370 nan 0.000 0.485 219 A N 2.479 125.212 122.820 -0.145 0.000 1.999 219 A HA 0.261 4.580 4.320 -0.003 0.000 0.200 219 A C 0.315 177.786 177.584 -0.189 0.000 1.363 219 A CA 0.232 52.069 52.037 -0.333 0.000 0.844 219 A CB 0.032 18.738 19.000 -0.490 0.000 0.954 219 A HN 0.654 nan 8.150 nan 0.000 0.481 220 D N -0.055 120.282 120.400 -0.105 0.000 2.229 220 D HA 0.174 4.812 4.640 -0.003 0.000 0.249 220 D C -0.147 176.129 176.300 -0.039 0.000 1.027 220 D CA -0.395 53.567 54.000 -0.064 0.000 0.923 220 D CB 1.120 41.894 40.800 -0.044 0.000 1.174 220 D HN 0.227 nan 8.370 nan 0.000 0.443 221 Q N 0.186 119.969 119.800 -0.029 0.000 2.541 221 Q HA -0.092 4.247 4.340 -0.003 0.000 0.215 221 Q C 0.489 176.491 176.000 0.003 0.000 0.977 221 Q CA 0.414 56.209 55.803 -0.014 0.000 0.934 221 Q CB 0.211 28.939 28.738 -0.015 0.000 0.988 221 Q HN 0.470 nan 8.270 nan 0.000 0.521 222 Q N -0.083 119.720 119.800 0.005 0.000 2.373 222 Q HA 0.233 4.572 4.340 -0.003 0.000 0.255 222 Q C 0.042 176.059 176.000 0.028 0.000 0.980 222 Q CA -0.342 55.468 55.803 0.012 0.000 0.882 222 Q CB 0.812 29.554 28.738 0.006 0.000 1.249 222 Q HN -0.016 nan 8.270 nan 0.000 0.438 223 V N 0.118 120.046 119.914 0.023 0.000 2.881 223 V HA 0.284 4.402 4.120 -0.003 0.000 0.303 223 V C 0.431 176.542 176.094 0.029 0.000 1.070 223 V CA -0.305 62.012 62.300 0.028 0.000 1.074 223 V CB 1.259 33.091 31.823 0.016 0.000 1.012 223 V HN 0.791 nan 8.190 nan 0.000 0.482 224 V N 1.512 121.443 119.914 0.028 0.000 3.443 224 V HA 0.757 4.875 4.120 -0.003 0.000 0.277 224 V C 0.328 176.411 176.094 -0.019 0.000 1.648 224 V CA 0.783 63.093 62.300 0.017 0.000 1.058 224 V CB 0.108 31.967 31.823 0.059 0.000 0.877 224 V HN 1.675 nan 8.190 nan 0.000 0.417 225 A N -0.363 122.444 122.820 -0.021 0.000 2.605 225 A HA 0.790 5.108 4.320 -0.003 0.000 0.294 225 A C -0.482 177.089 177.584 -0.022 0.000 1.062 225 A CA 0.070 52.087 52.037 -0.033 0.000 0.682 225 A CB 1.641 20.605 19.000 -0.060 0.000 1.278 225 A HN 0.267 nan 8.150 nan 0.000 0.410 226 T N 0.132 114.673 114.554 -0.021 0.000 2.924 226 T HA 0.843 5.191 4.350 -0.003 0.000 0.291 226 T C 0.113 174.799 174.700 -0.024 0.000 1.045 226 T CA -0.201 61.889 62.100 -0.018 0.000 1.015 226 T CB 2.055 70.915 68.868 -0.014 0.000 1.103 226 T HN 1.604 nan 8.240 nan 0.000 0.496 227 G N 0.444 109.228 108.800 -0.026 0.000 2.620 227 G HA2 0.512 4.470 3.960 -0.003 0.000 0.301 227 G HA3 0.512 4.470 3.960 -0.003 0.000 0.301 227 G C -0.178 174.695 174.900 -0.044 0.000 1.347 227 G CA -0.659 44.419 45.100 -0.037 0.000 0.971 227 G HN 0.430 nan 8.290 nan 0.000 0.488 228 Q N 0.193 119.957 119.800 -0.059 0.000 1.143 228 Q HA 0.284 4.623 4.340 -0.003 0.000 0.739 228 Q C 1.310 177.269 176.000 -0.068 0.000 0.893 228 Q CA 1.036 56.801 55.803 -0.064 0.000 0.896 228 Q CB -0.817 27.875 28.738 -0.078 0.000 1.022 228 Q HN 0.703 nan 8.270 nan 0.000 0.286 229 G N -1.043 107.704 108.800 -0.089 0.000 3.140 229 G HA2 0.405 4.363 3.960 -0.003 0.000 0.271 229 G HA3 0.405 4.363 3.960 -0.003 0.000 0.271 229 G C -1.100 173.733 174.900 -0.111 0.000 1.370 229 G CA -0.540 44.508 45.100 -0.086 0.000 1.014 229 G HN 0.243 nan 8.290 nan 0.000 0.541 230 T N 1.465 115.958 114.554 -0.101 0.000 2.447 230 T HA 0.171 4.520 4.350 -0.003 0.000 0.224 230 T C 1.177 175.774 174.700 -0.171 0.000 1.058 230 T CA 1.795 63.827 62.100 -0.114 0.000 1.224 230 T CB -0.609 68.203 68.868 -0.093 0.000 1.029 230 T HN 1.938 nan 8.240 nan 0.000 0.475 231 S N -0.455 115.119 115.700 -0.211 0.000 3.593 231 S HA -0.098 4.370 4.470 -0.003 0.000 0.301 231 S C 0.381 174.577 174.600 -0.672 0.000 1.209 231 S CA 0.193 58.160 58.200 -0.388 0.000 0.878 231 S CB -2.007 61.017 63.200 -0.292 0.000 1.000 231 S HN 1.572 nan 8.310 nan 0.000 0.578 232 G N -0.181 108.339 108.800 -0.466 0.000 2.662 232 G HA2 0.808 4.766 3.960 -0.003 0.000 0.302 232 G HA3 0.808 4.766 3.960 -0.003 0.000 0.302 232 G C -0.678 174.028 174.900 -0.323 0.000 1.389 232 G CA 0.134 44.933 45.100 -0.502 0.000 0.998 232 G HN 1.327 nan 8.290 nan 0.000 0.502 233 T N -0.584 113.793 114.554 -0.295 0.000 2.800 233 T HA 0.510 4.858 4.350 -0.003 0.000 0.327 233 T C -1.500 173.178 174.700 -0.035 0.000 1.838 233 T CA -0.896 61.130 62.100 -0.124 0.000 1.024 233 T CB 1.033 69.855 68.868 -0.076 0.000 1.755 233 T HN 0.676 nan 8.240 nan 0.000 0.507 234 L N 1.201 122.423 121.223 -0.001 0.000 2.614 234 L HA 0.505 4.843 4.340 -0.003 0.000 0.264 234 L C -1.355 175.534 176.870 0.032 0.000 0.940 234 L CA -0.686 54.183 54.840 0.049 0.000 0.903 234 L CB 2.299 44.391 42.059 0.056 0.000 1.306 234 L HN 0.764 nan 8.230 nan 0.000 0.410 235 Q N 1.651 121.471 119.800 0.033 0.000 2.387 235 Q HA 0.774 5.113 4.340 -0.003 0.000 0.273 235 Q C -0.877 175.121 176.000 -0.004 0.000 1.089 235 Q CA -0.526 55.276 55.803 -0.002 0.000 0.824 235 Q CB 3.602 32.316 28.738 -0.041 0.000 1.367 235 Q HN 0.400 nan 8.270 nan 0.000 0.443 236 V N 0.648 120.528 119.914 -0.056 0.000 2.733 236 V HA 0.949 5.067 4.120 -0.003 0.000 0.306 236 V C -1.462 174.456 176.094 -0.293 0.000 1.084 236 V CA -0.284 61.910 62.300 -0.178 0.000 0.905 236 V CB 1.661 33.487 31.823 0.004 0.000 1.010 236 V HN 0.652 nan 8.190 nan 0.000 0.424 237 V N 3.789 123.467 119.914 -0.393 0.000 3.150 237 V HA 0.597 4.715 4.120 -0.003 0.000 0.312 237 V C -0.525 175.454 176.094 -0.191 0.000 1.556 237 V CA -0.672 61.488 62.300 -0.234 0.000 0.987 237 V CB 1.880 33.636 31.823 -0.113 0.000 1.030 237 V HN 0.936 nan 8.190 nan 0.000 0.483 238 N N 0.179 118.850 118.700 -0.048 0.000 2.643 238 N HA 0.488 5.226 4.740 -0.003 0.000 0.305 238 N C -2.088 173.476 175.510 0.090 0.000 1.283 238 N CA -1.633 51.429 53.050 0.021 0.000 0.946 238 N CB 0.804 39.316 38.487 0.041 0.000 1.149 238 N HN 0.292 nan 8.380 nan 0.000 0.600 239 P HA -0.079 nan 4.420 nan 0.000 0.226 239 P C -0.464 176.822 177.300 -0.024 0.000 1.146 239 P CA 1.044 64.162 63.100 0.030 0.000 0.773 239 P CB -0.102 31.587 31.700 -0.020 0.000 0.772 240 H N 0.069 119.088 119.070 -0.085 0.000 3.082 240 H HA 0.135 4.690 4.556 -0.002 0.000 0.275 240 H C 0.524 175.683 175.328 -0.283 0.000 1.032 240 H CA 0.248 56.097 56.048 -0.332 0.000 1.477 240 H CB 0.139 29.631 29.762 -0.450 0.000 1.520 240 H HN 0.111 nan 8.280 nan 0.000 0.521 241 L N 2.666 123.694 121.223 -0.326 0.000 2.260 241 L HA 0.355 4.693 4.340 -0.003 0.000 0.265 241 L C -0.448 176.436 176.870 0.023 0.000 1.015 241 L CA -1.076 53.740 54.840 -0.039 0.000 0.826 241 L CB 1.901 43.957 42.059 -0.006 0.000 1.373 241 L HN 0.530 nan 8.230 nan 0.000 0.450 242 W N 1.334 122.645 121.300 0.019 0.000 2.429 242 W HA 0.431 5.089 4.660 -0.004 0.000 0.314 242 W C -0.861 175.648 176.519 -0.016 0.000 1.062 242 W CA -0.096 57.279 57.345 0.051 0.000 1.211 242 W CB 1.084 30.598 29.460 0.091 0.000 1.305 242 W HN 0.286 nan 8.180 nan 0.000 0.476 243 Q N 6.058 125.576 119.800 -0.471 0.000 2.397 243 Q HA 0.199 4.537 4.340 -0.003 0.000 0.275 243 Q C -1.993 173.575 176.000 -0.720 0.000 1.090 243 Q CA -1.808 53.752 55.803 -0.404 0.000 0.809 243 Q CB 2.595 31.186 28.738 -0.246 0.000 1.362 243 Q HN 0.209 nan 8.270 nan 0.000 0.431 244 P HA -0.269 nan 4.420 nan 0.000 0.217 244 P C 1.121 178.372 177.300 -0.081 0.000 1.162 244 P CA 2.246 65.242 63.100 -0.173 0.000 0.901 244 P CB 0.078 31.855 31.700 0.129 0.000 0.793 245 G N -0.194 108.406 108.800 -0.333 0.000 2.739 245 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 245 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 245 G C 0.745 175.417 174.900 -0.380 0.000 1.298 245 G CA 0.907 45.575 45.100 -0.720 0.000 0.804 245 G HN 0.223 nan 8.290 nan 0.000 0.623 246 E N 0.098 120.069 120.200 -0.383 0.000 2.359 246 E HA 0.530 4.878 4.350 -0.003 0.000 0.255 246 E C 0.247 176.566 176.600 -0.469 0.000 1.191 246 E CA -0.361 55.853 56.400 -0.310 0.000 0.952 246 E CB 0.794 30.352 29.700 -0.237 0.000 1.152 246 E HN 0.278 nan 8.360 nan 0.000 0.496 247 G N 0.390 108.951 108.800 -0.398 0.000 2.557 247 G HA2 0.426 4.385 3.960 -0.003 0.000 0.310 247 G HA3 0.426 4.385 3.960 -0.003 0.000 0.310 247 G C -1.697 173.049 174.900 -0.257 0.000 1.328 247 G CA -0.457 44.289 45.100 -0.591 0.000 0.945 247 G HN 0.366 nan 8.290 nan 0.000 0.494 248 Y N 4.289 124.396 120.300 -0.322 0.000 2.328 248 Y HA 0.610 5.157 4.550 -0.005 0.000 0.333 248 Y C -1.094 174.890 175.900 0.139 0.000 0.958 248 Y CA -1.279 56.767 58.100 -0.091 0.000 1.167 248 Y CB 1.268 39.654 38.460 -0.124 0.000 1.151 248 Y HN 0.514 nan 8.280 nan 0.000 0.470 249 L N 4.278 125.504 121.223 0.006 0.000 2.385 249 L HA 0.569 4.908 4.340 -0.003 0.000 0.273 249 L C -1.280 175.550 176.870 -0.067 0.000 0.990 249 L CA -1.744 53.189 54.840 0.155 0.000 0.821 249 L CB 0.118 42.326 42.059 0.247 0.000 1.279 249 L HN 0.504 nan 8.230 nan 0.000 0.412 250 Y N -0.065 120.316 120.300 0.136 0.000 2.220 250 Y HA 0.449 4.998 4.550 -0.003 0.000 0.347 250 Y C 0.857 176.779 175.900 0.037 0.000 1.311 250 Y CA 0.099 58.248 58.100 0.082 0.000 1.593 250 Y CB 0.578 39.116 38.460 0.130 0.000 1.419 250 Y HN 0.618 nan 8.280 nan 0.000 0.614 251 E N 1.896 122.225 120.200 0.216 0.000 2.402 251 E HA 0.199 4.547 4.350 -0.003 0.000 0.244 251 E C -1.865 174.798 176.600 0.105 0.000 0.945 251 E CA -0.534 55.933 56.400 0.112 0.000 0.774 251 E CB 1.181 30.912 29.700 0.052 0.000 1.296 251 E HN 0.600 nan 8.360 nan 0.000 0.414 252 L N 5.038 126.320 121.223 0.098 0.000 2.265 252 L HA 0.352 4.691 4.340 -0.003 0.000 0.288 252 L C -0.273 176.646 176.870 0.083 0.000 1.058 252 L CA -0.366 54.519 54.840 0.076 0.000 0.809 252 L CB 0.181 42.277 42.059 0.063 0.000 1.179 252 L HN 0.571 nan 8.230 nan 0.000 0.429 253 C N 3.259 122.601 119.300 0.070 0.000 2.391 253 C HA 0.770 5.229 4.460 -0.003 0.000 0.339 253 C C 0.110 175.149 174.990 0.082 0.000 1.205 253 C CA -1.072 57.997 59.018 0.085 0.000 1.937 253 C CB 0.685 28.460 27.740 0.058 0.000 2.341 253 C HN 0.558 nan 8.230 nan 0.000 0.516 254 V N 2.986 122.970 119.914 0.117 0.000 2.417 254 V HA 0.611 4.729 4.120 -0.003 0.000 0.291 254 V C 0.465 176.607 176.094 0.080 0.000 1.024 254 V CA 0.102 62.450 62.300 0.079 0.000 0.861 254 V CB 1.894 33.754 31.823 0.060 0.000 0.985 254 V HN 1.106 nan 8.190 nan 0.000 0.436 255 T N 2.432 117.012 114.554 0.043 0.000 2.779 255 T HA 0.843 5.191 4.350 -0.003 0.000 0.280 255 T C -0.185 174.524 174.700 0.015 0.000 0.987 255 T CA -0.496 61.626 62.100 0.037 0.000 0.966 255 T CB 1.726 70.609 68.868 0.026 0.000 0.933 255 T HN 0.858 nan 8.240 nan 0.000 0.442 256 A N 3.094 125.925 122.820 0.019 0.000 2.294 256 A HA 0.834 5.152 4.320 -0.003 0.000 0.330 256 A C -0.179 177.408 177.584 0.005 0.000 1.133 256 A CA -1.045 50.988 52.037 -0.005 0.000 0.836 256 A CB 0.974 19.959 19.000 -0.025 0.000 1.190 256 A HN 0.835 nan 8.150 nan 0.000 0.492 257 K N 1.188 121.583 120.400 -0.007 0.000 2.740 257 K HA 0.313 4.632 4.320 -0.003 0.000 0.246 257 K C -0.411 176.186 176.600 -0.004 0.000 1.021 257 K CA -0.153 56.134 56.287 0.000 0.000 1.021 257 K CB 1.725 34.224 32.500 -0.002 0.000 1.233 257 K HN 0.875 nan 8.250 nan 0.000 0.497 258 S N 0.952 116.655 115.700 0.005 0.000 2.686 258 S HA 0.096 4.565 4.470 -0.003 0.000 0.270 258 S C 1.232 175.837 174.600 0.008 0.000 1.194 258 S CA -0.256 57.948 58.200 0.006 0.000 0.990 258 S CB 1.412 64.621 63.200 0.015 0.000 1.029 258 S HN 0.519 nan 8.310 nan 0.000 0.560 259 Q N 0.192 119.996 119.800 0.008 0.000 2.181 259 Q HA -0.041 4.297 4.340 -0.003 0.000 0.205 259 Q C 2.044 178.050 176.000 0.011 0.000 0.980 259 Q CA 2.570 58.377 55.803 0.007 0.000 0.862 259 Q CB -0.610 28.132 28.738 0.006 0.000 0.905 259 Q HN 1.001 nan 8.270 nan 0.000 0.429 260 T N -4.688 109.875 114.554 0.015 0.000 3.058 260 T HA 0.232 4.580 4.350 -0.003 0.000 0.247 260 T C 0.594 175.307 174.700 0.022 0.000 0.987 260 T CA -0.262 61.848 62.100 0.017 0.000 1.062 260 T CB 0.128 69.007 68.868 0.018 0.000 1.048 260 T HN 0.026 nan 8.240 nan 0.000 0.468 261 E N -0.167 120.050 120.200 0.028 0.000 2.318 261 E HA 0.560 4.909 4.350 -0.003 0.000 0.265 261 E C -1.372 175.251 176.600 0.039 0.000 1.069 261 E CA -0.631 55.791 56.400 0.037 0.000 0.893 261 E CB 1.339 31.070 29.700 0.051 0.000 1.076 261 E HN 0.359 nan 8.360 nan 0.000 0.414 262 C N 1.951 121.278 119.300 0.044 0.000 2.712 262 C HA 0.465 4.923 4.460 -0.003 0.000 0.308 262 C C -1.584 173.447 174.990 0.068 0.000 1.201 262 C CA -0.543 58.504 59.018 0.048 0.000 1.554 262 C CB 1.470 29.232 27.740 0.036 0.000 2.117 262 C HN 0.731 nan 8.230 nan 0.000 0.480 263 D N 3.293 123.739 120.400 0.078 0.000 2.602 263 D HA 0.442 5.080 4.640 -0.003 0.000 0.245 263 D C -1.263 175.101 176.300 0.106 0.000 1.325 263 D CA -0.064 54.002 54.000 0.109 0.000 0.952 263 D CB 1.052 41.953 40.800 0.169 0.000 1.317 263 D HN 0.543 nan 8.370 nan 0.000 0.577 264 I N 3.678 124.310 120.570 0.103 0.000 2.355 264 I HA 0.304 4.472 4.170 -0.003 0.000 0.288 264 I C -0.791 175.410 176.117 0.141 0.000 0.999 264 I CA -0.978 60.383 61.300 0.102 0.000 1.163 264 I CB 1.235 39.270 38.000 0.058 0.000 1.316 264 I HN 0.259 nan 8.210 nan 0.000 0.454 265 Y N 9.250 129.571 120.300 0.036 0.000 2.409 265 Y HA 0.646 5.194 4.550 -0.004 0.000 0.339 265 Y C -2.724 173.190 175.900 0.023 0.000 1.033 265 Y CA -2.353 55.768 58.100 0.035 0.000 1.094 265 Y CB 2.355 40.841 38.460 0.043 0.000 1.210 265 Y HN 0.323 nan 8.280 nan 0.000 0.456 266 P HA 0.422 nan 4.420 nan 0.000 0.301 266 P C -1.883 175.458 177.300 0.069 0.000 1.350 266 P CA -0.636 62.456 63.100 -0.013 0.000 0.941 266 P CB 2.616 34.257 31.700 -0.099 0.000 1.128 267 L N 2.784 124.103 121.223 0.159 0.000 2.409 267 L HA 0.544 4.882 4.340 -0.003 0.000 0.272 267 L C -0.259 176.669 176.870 0.097 0.000 0.980 267 L CA -0.670 54.274 54.840 0.172 0.000 0.826 267 L CB 1.835 44.005 42.059 0.185 0.000 1.268 267 L HN 0.223 nan 8.230 nan 0.000 0.407 268 R N 2.701 123.247 120.500 0.076 0.000 2.490 268 R HA 0.738 5.076 4.340 -0.003 0.000 0.278 268 R C -1.206 175.139 176.300 0.075 0.000 1.069 268 R CA -0.461 55.685 56.100 0.078 0.000 1.080 268 R CB 1.323 31.667 30.300 0.073 0.000 1.030 268 R HN 0.470 nan 8.270 nan 0.000 0.491 269 V N 1.233 121.217 119.914 0.117 0.000 2.525 269 V HA 0.461 4.579 4.120 -0.003 0.000 0.299 269 V C 0.072 176.263 176.094 0.161 0.000 1.034 269 V CA -1.015 61.350 62.300 0.109 0.000 0.863 269 V CB 1.991 33.893 31.823 0.132 0.000 0.999 269 V HN 0.931 nan 8.190 nan 0.000 0.423 270 G N 4.630 113.428 108.800 -0.004 0.000 2.377 270 G HA2 0.615 4.573 3.960 -0.003 0.000 0.316 270 G HA3 0.615 4.573 3.960 -0.003 0.000 0.316 270 G C -0.290 174.633 174.900 0.038 0.000 1.115 270 G CA -0.539 44.535 45.100 -0.044 0.000 0.952 270 G HN 0.707 nan 8.290 nan 0.000 0.441 271 I N 4.155 124.891 120.570 0.277 0.000 2.460 271 I HA 0.181 4.349 4.170 -0.003 0.000 0.297 271 I C 0.535 176.760 176.117 0.179 0.000 1.139 271 I CA -0.073 61.345 61.300 0.196 0.000 1.340 271 I CB -0.145 38.008 38.000 0.255 0.000 1.444 271 I HN 0.411 nan 8.210 nan 0.000 0.557 272 R N 4.600 125.126 120.500 0.043 0.000 2.651 272 R HA 0.435 4.773 4.340 -0.003 0.000 0.278 272 R C -1.568 174.681 176.300 -0.086 0.000 1.010 272 R CA -0.617 55.502 56.100 0.031 0.000 0.896 272 R CB 1.797 32.157 30.300 0.101 0.000 1.211 272 R HN 0.349 nan 8.270 nan 0.000 0.456 273 S N 1.524 117.140 115.700 -0.141 0.000 2.475 273 S HA 0.490 4.958 4.470 -0.003 0.000 0.281 273 S C -0.882 173.553 174.600 -0.276 0.000 1.198 273 S CA -0.448 57.591 58.200 -0.267 0.000 1.063 273 S CB 0.557 63.407 63.200 -0.582 0.000 0.972 273 S HN 0.370 nan 8.310 nan 0.000 0.486 274 V N 4.465 124.225 119.914 -0.257 0.000 2.419 274 V HA 0.807 4.925 4.120 -0.003 0.000 0.287 274 V C -0.035 175.864 176.094 -0.325 0.000 1.017 274 V CA -0.277 61.833 62.300 -0.317 0.000 0.844 274 V CB 0.858 32.553 31.823 -0.214 0.000 1.011 274 V HN 1.036 nan 8.190 nan 0.000 0.429 275 A N 4.440 127.002 122.820 -0.431 0.000 2.594 275 A HA 0.934 5.252 4.320 -0.003 0.000 0.291 275 A C -1.530 175.832 177.584 -0.369 0.000 1.105 275 A CA -0.611 51.250 52.037 -0.293 0.000 0.694 275 A CB 2.299 21.215 19.000 -0.141 0.000 1.291 275 A HN 0.520 nan 8.150 nan 0.000 0.410 276 V N 2.143 121.951 119.914 -0.176 0.000 2.409 276 V HA 0.524 4.642 4.120 -0.003 0.000 0.291 276 V C -0.409 175.680 176.094 -0.008 0.000 1.020 276 V CA -0.580 61.677 62.300 -0.071 0.000 0.848 276 V CB 1.613 33.464 31.823 0.047 0.000 0.990 276 V HN 0.744 nan 8.190 nan 0.000 0.430 277 K N 3.661 124.069 120.400 0.013 0.000 2.535 277 K HA 0.479 4.797 4.320 -0.003 0.000 0.253 277 K C 0.445 177.073 176.600 0.048 0.000 0.953 277 K CA 0.108 56.412 56.287 0.029 0.000 0.863 277 K CB 1.226 33.743 32.500 0.028 0.000 1.111 277 K HN 1.009 nan 8.250 nan 0.000 0.431 278 G N 4.345 113.176 108.800 0.051 0.000 2.372 278 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.290 278 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.290 278 G C 0.181 175.129 174.900 0.080 0.000 0.965 278 G CA 1.380 46.515 45.100 0.059 0.000 1.263 278 G HN 0.978 nan 8.290 nan 0.000 0.498 279 E N -1.806 118.453 120.200 0.097 0.000 2.868 279 E HA -0.220 4.128 4.350 -0.003 0.000 0.278 279 E C 0.179 176.847 176.600 0.115 0.000 1.009 279 E CA 1.727 58.191 56.400 0.107 0.000 0.856 279 E CB -1.160 28.606 29.700 0.110 0.000 1.428 279 E HN 0.896 nan 8.360 nan 0.000 0.423 280 Q N -0.147 119.730 119.800 0.129 0.000 2.345 280 Q HA 0.453 4.791 4.340 -0.003 0.000 0.275 280 Q C -1.290 174.832 176.000 0.204 0.000 1.063 280 Q CA -0.657 55.240 55.803 0.157 0.000 0.819 280 Q CB 1.509 30.317 28.738 0.116 0.000 1.356 280 Q HN 0.235 nan 8.270 nan 0.000 0.418 281 F N 3.519 123.548 119.950 0.132 0.000 2.308 281 F HA 0.422 4.948 4.527 -0.003 0.000 0.370 281 F C -1.287 174.604 175.800 0.152 0.000 1.100 281 F CA -0.580 57.517 58.000 0.163 0.000 1.108 281 F CB 0.390 39.565 39.000 0.291 0.000 1.293 281 F HN 0.370 nan 8.300 nan 0.000 0.478 282 L N 7.012 128.094 121.223 -0.235 0.000 2.326 282 L HA 0.469 4.807 4.340 -0.003 0.000 0.278 282 L C -0.335 176.355 176.870 -0.300 0.000 1.092 282 L CA -0.384 54.371 54.840 -0.142 0.000 0.810 282 L CB 1.289 43.296 42.059 -0.086 0.000 1.153 282 L HN 0.501 nan 8.230 nan 0.000 0.439 283 I N 3.268 123.754 120.570 -0.140 0.000 2.498 283 I HA 0.269 4.437 4.170 -0.003 0.000 0.290 283 I C -0.194 175.841 176.117 -0.136 0.000 1.032 283 I CA -0.697 60.498 61.300 -0.175 0.000 1.073 283 I CB 1.719 39.627 38.000 -0.152 0.000 1.251 283 I HN 0.659 nan 8.210 nan 0.000 0.426 284 N N 6.916 125.485 118.700 -0.218 0.000 2.708 284 N HA -0.259 4.479 4.740 -0.003 0.000 0.251 284 N C 0.179 175.619 175.510 -0.115 0.000 1.017 284 N CA 1.157 54.080 53.050 -0.211 0.000 0.742 284 N CB -0.986 37.481 38.487 -0.034 0.000 0.943 284 N HN 0.807 nan 8.380 nan 0.000 0.539 285 H N -3.774 115.288 119.070 -0.014 0.000 3.237 285 H HA -0.196 4.358 4.556 -0.004 0.000 0.231 285 H C 0.454 175.789 175.328 0.011 0.000 1.148 285 H CA 1.771 57.814 56.048 -0.008 0.000 1.155 285 H CB -1.544 28.220 29.762 0.002 0.000 1.210 285 H HN 0.755 nan 8.280 nan 0.000 0.317 286 K N -0.042 120.413 120.400 0.091 0.000 2.318 286 K HA 0.635 4.954 4.320 -0.003 0.000 0.249 286 K C -3.345 173.327 176.600 0.120 0.000 0.942 286 K CA -2.180 54.167 56.287 0.101 0.000 0.808 286 K CB 2.696 35.255 32.500 0.099 0.000 1.189 286 K HN -0.284 nan 8.250 nan 0.000 0.428 287 P HA -0.070 nan 4.420 nan 0.000 0.262 287 P C -1.344 176.102 177.300 0.243 0.000 1.182 287 P CA 0.200 63.402 63.100 0.170 0.000 0.761 287 P CB 0.106 31.883 31.700 0.128 0.000 0.795 288 F N 4.504 124.516 119.950 0.102 0.000 2.556 288 F HA 0.609 5.135 4.527 -0.002 0.000 0.327 288 F C -1.358 174.456 175.800 0.023 0.000 1.059 288 F CA -1.114 56.897 58.000 0.019 0.000 0.953 288 F CB 1.336 40.305 39.000 -0.051 0.000 1.227 288 F HN 0.210 nan 8.300 nan 0.000 0.478 289 Y N 4.785 124.334 120.300 -1.250 0.000 2.327 289 Y HA 0.481 5.029 4.550 -0.003 0.000 0.325 289 Y C -1.548 173.567 175.900 -1.308 0.000 0.999 289 Y CA -1.164 56.390 58.100 -0.910 0.000 1.195 289 Y CB 0.543 38.690 38.460 -0.523 0.000 1.132 289 Y HN 0.460 nan 8.280 nan 0.000 0.455 290 F N 3.207 122.421 119.950 -1.227 0.000 2.471 290 F HA 0.428 4.953 4.527 -0.003 0.000 0.353 290 F C 0.733 176.057 175.800 -0.792 0.000 1.113 290 F CA 0.149 57.641 58.000 -0.847 0.000 1.262 290 F CB 1.089 39.752 39.000 -0.562 0.000 1.146 290 F HN 0.452 nan 8.300 nan 0.000 0.578 291 T N -0.145 114.094 114.554 -0.525 0.000 2.952 291 T HA 0.869 5.217 4.350 -0.003 0.000 0.305 291 T C -0.336 173.849 174.700 -0.858 0.000 1.064 291 T CA -0.343 61.282 62.100 -0.792 0.000 1.008 291 T CB 1.698 69.801 68.868 -1.276 0.000 1.078 291 T HN 1.102 nan 8.240 nan 0.000 0.459 292 G N 1.226 109.464 108.800 -0.936 0.000 2.455 292 G HA2 0.459 4.417 3.960 -0.003 0.000 0.223 292 G HA3 0.459 4.417 3.960 -0.003 0.000 0.223 292 G C -2.286 172.266 174.900 -0.579 0.000 1.226 292 G CA -0.821 43.870 45.100 -0.681 0.000 0.948 292 G HN 0.677 nan 8.290 nan 0.000 0.478 293 F N 0.537 120.585 119.950 0.162 0.000 2.588 293 F HA 0.720 5.245 4.527 -0.003 0.000 0.314 293 F C 0.812 176.727 175.800 0.192 0.000 1.069 293 F CA -0.108 58.027 58.000 0.225 0.000 0.931 293 F CB 2.360 41.525 39.000 0.276 0.000 1.260 293 F HN 0.733 nan 8.300 nan 0.000 0.465 294 G N 1.531 110.609 108.800 0.463 0.000 2.389 294 G HA2 0.743 4.702 3.960 -0.003 0.000 0.317 294 G HA3 0.743 4.702 3.960 -0.003 0.000 0.317 294 G C -0.731 174.295 174.900 0.210 0.000 1.137 294 G CA -0.581 44.758 45.100 0.399 0.000 0.870 294 G HN 0.594 nan 8.290 nan 0.000 0.496 295 R N -0.363 120.154 120.500 0.029 0.000 2.885 295 R HA 0.584 4.923 4.340 -0.003 0.000 0.260 295 R C -1.149 174.974 176.300 -0.296 0.000 1.107 295 R CA -0.995 55.052 56.100 -0.089 0.000 0.978 295 R CB 2.011 32.276 30.300 -0.059 0.000 1.227 295 R HN 0.544 nan 8.270 nan 0.000 0.473 296 H N 0.342 119.271 119.070 -0.234 0.000 2.985 296 H HA 0.204 4.759 4.556 -0.003 0.000 0.360 296 H C -1.003 174.119 175.328 -0.344 0.000 1.221 296 H CA -0.616 55.253 56.048 -0.298 0.000 1.121 296 H CB 2.394 31.913 29.762 -0.404 0.000 1.854 296 H HN 0.465 nan 8.280 nan 0.000 0.551 297 E N 2.123 122.267 120.200 -0.093 0.000 1.998 297 E HA 0.122 4.471 4.350 -0.003 0.000 0.257 297 E C -0.776 175.753 176.600 -0.119 0.000 1.038 297 E CA -0.117 56.144 56.400 -0.231 0.000 0.869 297 E CB 0.630 30.197 29.700 -0.223 0.000 1.135 297 E HN 0.330 nan 8.360 nan 0.000 0.430 298 D N 2.021 122.358 120.400 -0.105 0.000 2.861 298 D HA 0.433 5.071 4.640 -0.003 0.000 0.216 298 D C -1.569 174.687 176.300 -0.073 0.000 1.323 298 D CA -0.342 53.629 54.000 -0.048 0.000 0.917 298 D CB 1.710 42.578 40.800 0.113 0.000 1.582 298 D HN 0.323 nan 8.370 nan 0.000 0.576 299 A N 3.012 125.754 122.820 -0.130 0.000 2.524 299 A HA 0.468 4.787 4.320 -0.003 0.000 0.289 299 A C 0.420 177.930 177.584 -0.124 0.000 1.248 299 A CA -0.413 51.546 52.037 -0.131 0.000 0.712 299 A CB 1.497 20.388 19.000 -0.182 0.000 1.312 299 A HN 0.460 nan 8.150 nan 0.000 0.441 300 D N -1.008 119.321 120.400 -0.118 0.000 2.162 300 D HA 0.050 4.688 4.640 -0.003 0.000 0.203 300 D C 1.394 177.630 176.300 -0.107 0.000 0.967 300 D CA 1.433 55.376 54.000 -0.095 0.000 0.840 300 D CB 0.245 40.993 40.800 -0.087 0.000 0.972 300 D HN 0.412 nan 8.370 nan 0.000 0.482 301 L N -0.317 120.826 121.223 -0.134 0.000 2.749 301 L HA 0.218 4.556 4.340 -0.003 0.000 0.242 301 L C 1.703 178.463 176.870 -0.184 0.000 1.103 301 L CA -0.040 54.717 54.840 -0.139 0.000 0.906 301 L CB 0.426 42.412 42.059 -0.123 0.000 1.228 301 L HN -0.130 nan 8.230 nan 0.000 0.517 302 R N 0.395 120.770 120.500 -0.207 0.000 2.359 302 R HA 0.356 4.694 4.340 -0.003 0.000 0.231 302 R C 1.214 177.315 176.300 -0.333 0.000 0.913 302 R CA 0.399 56.368 56.100 -0.219 0.000 1.075 302 R CB -0.066 30.131 30.300 -0.171 0.000 1.087 302 R HN 0.088 nan 8.270 nan 0.000 0.515 303 G N 2.922 111.401 108.800 -0.535 0.000 2.698 303 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.337 303 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.337 303 G C 0.621 175.123 174.900 -0.664 0.000 1.286 303 G CA 0.787 45.231 45.100 -1.093 0.000 1.000 303 G HN 0.315 nan 8.290 nan 0.000 0.547 304 K N 2.492 122.489 120.400 -0.672 0.000 2.555 304 K HA 0.111 4.429 4.320 -0.003 0.000 0.193 304 K C 1.623 177.918 176.600 -0.509 0.000 1.032 304 K CA 0.665 56.603 56.287 -0.582 0.000 1.004 304 K CB -0.605 31.375 32.500 -0.865 0.000 0.804 304 K HN 0.690 nan 8.250 nan 0.000 0.496 305 G N 1.330 109.997 108.800 -0.222 0.000 2.630 305 G HA2 0.037 3.995 3.960 -0.003 0.000 0.236 305 G HA3 0.037 3.995 3.960 -0.003 0.000 0.236 305 G C -0.748 174.135 174.900 -0.027 0.000 1.248 305 G CA -0.386 44.711 45.100 -0.005 0.000 0.844 305 G HN 0.199 nan 8.290 nan 0.000 0.588 306 F N 0.947 120.853 119.950 -0.074 0.000 2.421 306 F HA 0.547 5.072 4.527 -0.003 0.000 0.337 306 F C -0.430 175.324 175.800 -0.076 0.000 1.105 306 F CA -0.956 56.993 58.000 -0.085 0.000 1.049 306 F CB 2.090 41.061 39.000 -0.048 0.000 1.139 306 F HN 0.469 nan 8.300 nan 0.000 0.479 307 D N 4.473 124.333 120.400 -0.900 0.000 2.990 307 D HA 0.223 4.861 4.640 -0.003 0.000 0.227 307 D C -0.143 175.633 176.300 -0.872 0.000 1.249 307 D CA -0.526 53.110 54.000 -0.606 0.000 0.891 307 D CB 1.174 41.779 40.800 -0.325 0.000 1.647 307 D HN 0.457 nan 8.370 nan 0.000 0.530 308 N N 1.899 120.342 118.700 -0.429 0.000 2.025 308 N HA -0.133 4.605 4.740 -0.003 0.000 0.194 308 N C 1.814 177.176 175.510 -0.247 0.000 1.044 308 N CA 1.525 54.434 53.050 -0.234 0.000 0.851 308 N CB -0.228 38.271 38.487 0.020 0.000 1.036 308 N HN 0.354 nan 8.380 nan 0.000 0.422 309 V N 2.456 122.263 119.914 -0.178 0.000 2.250 309 V HA -0.244 3.874 4.120 -0.003 0.000 0.253 309 V C 1.761 177.733 176.094 -0.204 0.000 1.065 309 V CA 1.322 63.533 62.300 -0.148 0.000 1.039 309 V CB -0.758 30.992 31.823 -0.123 0.000 0.647 309 V HN 0.198 nan 8.190 nan 0.000 0.446 313 H N 1.472 120.373 119.070 -0.282 0.000 2.284 313 H HA -0.110 4.444 4.556 -0.003 0.000 0.304 313 H C 1.831 177.030 175.328 -0.214 0.000 1.069 313 H CA 2.193 58.118 56.048 -0.205 0.000 1.327 313 H CB 0.092 29.743 29.762 -0.186 0.000 1.387 313 H HN 0.430 nan 8.280 nan 0.000 0.498 314 D N -0.102 120.230 120.400 -0.113 0.000 2.172 314 D HA -0.176 4.462 4.640 -0.003 0.000 0.196 314 D C 1.997 178.157 176.300 -0.234 0.000 0.999 314 D CA 1.231 55.098 54.000 -0.221 0.000 0.856 314 D CB -0.435 40.068 40.800 -0.495 0.000 0.934 314 D HN 0.657 nan 8.370 nan 0.000 0.453 315 H N -0.352 118.418 119.070 -0.500 0.000 2.482 315 H HA 0.173 4.727 4.556 -0.003 0.000 0.286 315 H C 2.053 177.277 175.328 -0.173 0.000 1.017 315 H CA 0.454 56.225 56.048 -0.462 0.000 1.322 315 H CB 0.424 29.599 29.762 -0.980 0.000 1.426 315 H HN 0.078 nan 8.280 nan 0.000 0.546 316 A N 1.404 124.195 122.820 -0.049 0.000 1.969 316 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 316 A C 1.438 179.063 177.584 0.070 0.000 1.169 316 A CA 0.509 52.550 52.037 0.007 0.000 0.635 316 A CB -0.448 18.477 19.000 -0.124 0.000 0.810 316 A HN 0.139 nan 8.150 nan 0.000 0.445 320 W N 2.637 124.037 121.300 0.166 0.000 2.335 320 W HA 0.026 4.684 4.660 -0.003 0.000 0.311 320 W C 1.836 178.492 176.519 0.229 0.000 1.213 320 W CA 1.770 59.218 57.345 0.172 0.000 1.274 320 W CB -0.571 28.972 29.460 0.138 0.000 1.148 320 W HN 0.071 nan 8.180 nan 0.000 0.498 321 I N 0.827 121.476 120.570 0.132 0.000 2.756 321 I HA -0.069 4.099 4.170 -0.003 0.000 0.262 321 I C 1.747 177.932 176.117 0.112 0.000 1.225 321 I CA 1.672 62.896 61.300 -0.126 0.000 1.472 321 I CB -0.827 37.425 38.000 0.420 0.000 1.094 321 I HN 0.411 nan 8.210 nan 0.000 0.454 322 G N 1.032 109.932 108.800 0.167 0.000 2.130 322 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.216 322 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.216 322 G C 0.268 175.198 174.900 0.050 0.000 0.999 322 G CA -0.004 45.189 45.100 0.155 0.000 0.686 322 G HN 0.588 nan 8.290 nan 0.000 0.515 323 A N 0.178 123.029 122.820 0.053 0.000 2.409 323 A HA 0.628 4.946 4.320 -0.003 0.000 0.267 323 A C 1.140 178.630 177.584 -0.156 0.000 1.127 323 A CA 0.599 52.489 52.037 -0.244 0.000 0.795 323 A CB 0.217 19.202 19.000 -0.025 0.000 1.061 323 A HN 1.098 nan 8.150 nan 0.000 0.502 324 N N 0.936 119.459 118.700 -0.295 0.000 2.392 324 N HA 0.037 4.775 4.740 -0.003 0.000 0.177 324 N C 0.219 175.717 175.510 -0.021 0.000 1.066 324 N CA 0.738 53.707 53.050 -0.134 0.000 0.895 324 N CB 0.264 38.566 38.487 -0.309 0.000 0.988 324 N HN 0.577 nan 8.380 nan 0.000 0.457 325 S N -1.337 114.324 115.700 -0.064 0.000 2.588 325 S HA 0.668 5.136 4.470 -0.003 0.000 0.275 325 S C -1.211 173.438 174.600 0.082 0.000 1.130 325 S CA -0.977 57.233 58.200 0.017 0.000 0.855 325 S CB 1.237 64.534 63.200 0.161 0.000 1.116 325 S HN 0.371 nan 8.310 nan 0.000 0.472 326 Y N -0.824 119.472 120.300 -0.005 0.000 2.655 326 Y HA 0.804 5.353 4.550 -0.003 0.000 0.336 326 Y C -0.774 175.070 175.900 -0.094 0.000 1.154 326 Y CA -1.328 56.759 58.100 -0.022 0.000 1.055 326 Y CB 1.064 39.533 38.460 0.015 0.000 1.295 326 Y HN 1.024 nan 8.280 nan 0.000 0.465 327 R N 0.676 121.211 120.500 0.059 0.000 2.514 327 R HA 0.567 4.905 4.340 -0.003 0.000 0.301 327 R C -1.237 174.974 176.300 -0.148 0.000 0.962 327 R CA -0.585 55.429 56.100 -0.144 0.000 0.882 327 R CB 1.629 31.816 30.300 -0.189 0.000 1.143 327 R HN 0.898 nan 8.270 nan 0.000 0.452 328 T N 1.950 116.257 114.554 -0.412 0.000 2.751 328 T HA 0.076 4.424 4.350 -0.003 0.000 0.290 328 T C 0.888 175.151 174.700 -0.729 0.000 0.919 328 T CA -0.543 60.944 62.100 -1.022 0.000 1.136 328 T CB 1.303 69.490 68.868 -1.134 0.000 0.875 328 T HN 0.602 nan 8.240 nan 0.000 0.532 329 S N 1.995 117.270 115.700 -0.708 0.000 2.371 329 S HA -0.078 4.390 4.470 -0.003 0.000 0.224 329 S C 1.288 175.157 174.600 -1.219 0.000 1.029 329 S CA 0.682 58.347 58.200 -0.891 0.000 0.978 329 S CB -0.165 62.467 63.200 -0.946 0.000 0.833 329 S HN 0.833 nan 8.310 nan 0.000 0.466 330 H N -1.445 117.088 119.070 -0.894 0.000 3.535 330 H HA 0.324 4.878 4.556 -0.003 0.000 0.260 330 H C -0.769 174.278 175.328 -0.468 0.000 1.173 330 H CA -0.090 55.597 56.048 -0.601 0.000 1.168 330 H CB 0.480 30.101 29.762 -0.236 0.000 1.568 330 H HN 0.477 nan 8.280 nan 0.000 0.602 331 Y N -2.344 117.851 120.300 -0.174 0.000 2.689 331 Y HA 0.591 5.139 4.550 -0.003 0.000 0.333 331 Y C -3.105 172.725 175.900 -0.115 0.000 1.208 331 Y CA -3.548 54.384 58.100 -0.280 0.000 1.055 331 Y CB -0.019 37.839 38.460 -1.003 0.000 1.304 331 Y HN -0.287 nan 8.280 nan 0.000 0.455 332 P HA 0.057 nan 4.420 nan 0.000 0.266 332 P C -0.982 176.630 177.300 0.520 0.000 1.195 332 P CA 0.588 63.847 63.100 0.265 0.000 0.768 332 P CB 0.325 32.213 31.700 0.313 0.000 0.838 333 Y N 0.624 121.044 120.300 0.200 0.000 2.545 333 Y HA 0.621 5.169 4.550 -0.003 0.000 0.324 333 Y C 0.690 176.701 175.900 0.185 0.000 1.220 333 Y CA -2.132 56.097 58.100 0.215 0.000 1.290 333 Y CB 0.444 38.998 38.460 0.156 0.000 1.355 333 Y HN 0.286 nan 8.280 nan 0.000 0.516 334 A N 0.861 123.872 122.820 0.318 0.000 2.288 334 A HA 0.452 4.770 4.320 -0.003 0.000 0.320 334 A C 0.540 178.171 177.584 0.078 0.000 1.217 334 A CA -0.079 52.037 52.037 0.133 0.000 0.840 334 A CB -0.095 18.890 19.000 -0.024 0.000 1.179 334 A HN 0.935 nan 8.150 nan 0.000 0.504 335 E N 1.740 121.974 120.200 0.056 0.000 2.735 335 E HA -0.261 4.087 4.350 -0.003 0.000 0.261 335 E C -0.405 176.286 176.600 0.151 0.000 1.137 335 E CA 1.994 58.419 56.400 0.043 0.000 0.754 335 E CB -1.507 28.146 29.700 -0.078 0.000 1.352 335 E HN 0.819 nan 8.360 nan 0.000 0.430 339 D N 0.617 121.173 120.400 0.259 0.000 2.402 339 D HA 0.165 4.803 4.640 -0.003 0.000 0.268 339 D C 0.496 177.132 176.300 0.560 0.000 1.294 339 D CA 0.699 54.911 54.000 0.354 0.000 0.945 339 D CB -0.621 40.386 40.800 0.345 0.000 1.112 339 D HN 0.662 nan 8.370 nan 0.000 0.517 340 W N 0.446 121.940 121.300 0.324 0.000 1.277 340 W HA -0.373 4.286 4.660 -0.002 0.000 0.236 340 W C 1.408 178.171 176.519 0.407 0.000 0.973 340 W CA 1.198 58.774 57.345 0.386 0.000 0.390 340 W CB -1.483 28.119 29.460 0.235 0.000 1.977 340 W HN 0.893 nan 8.180 nan 0.000 1.223 341 A N -1.210 121.968 122.820 0.597 0.000 2.140 341 A HA 0.131 4.449 4.320 -0.003 0.000 0.209 341 A C 1.573 179.428 177.584 0.453 0.000 1.181 341 A CA 1.494 53.807 52.037 0.460 0.000 0.824 341 A CB -0.135 19.048 19.000 0.304 0.000 0.879 341 A HN 0.124 nan 8.150 nan 0.000 0.480 342 D N -0.398 120.256 120.400 0.424 0.000 2.369 342 D HA 0.022 4.660 4.640 -0.003 0.000 0.231 342 D C 1.800 178.352 176.300 0.419 0.000 0.967 342 D CA 0.794 55.061 54.000 0.445 0.000 0.905 342 D CB -0.070 40.916 40.800 0.311 0.000 1.044 342 D HN 0.472 nan 8.370 nan 0.000 0.487 343 E N -0.368 119.960 120.200 0.214 0.000 2.085 343 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 343 E C 0.798 177.249 176.600 -0.248 0.000 0.994 343 E CA 1.062 57.396 56.400 -0.110 0.000 0.801 343 E CB 0.034 29.497 29.700 -0.395 0.000 0.743 343 E HN 0.423 nan 8.360 nan 0.000 0.453 344 H N -1.469 117.609 119.070 0.014 0.000 2.505 344 H HA 0.311 4.866 4.556 -0.003 0.000 0.289 344 H C 0.600 175.921 175.328 -0.012 0.000 1.052 344 H CA 0.278 56.326 56.048 -0.000 0.000 1.156 344 H CB 0.377 30.186 29.762 0.079 0.000 1.507 344 H HN 0.176 nan 8.280 nan 0.000 0.548 345 G N 1.525 110.385 108.800 0.101 0.000 2.395 345 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.292 345 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.292 345 G C -0.036 174.915 174.900 0.084 0.000 0.953 345 G CA 0.075 45.105 45.100 -0.117 0.000 1.207 345 G HN 0.472 nan 8.290 nan 0.000 0.503 346 I N -0.127 120.607 120.570 0.274 0.000 2.416 346 I HA 0.256 4.424 4.170 -0.003 0.000 0.288 346 I C 0.979 177.195 176.117 0.164 0.000 1.051 346 I CA -0.385 61.035 61.300 0.201 0.000 1.375 346 I CB 1.598 39.724 38.000 0.212 0.000 1.407 346 I HN 0.142 nan 8.210 nan 0.000 0.516 347 V N 8.436 128.389 119.914 0.065 0.000 2.432 347 V HA 0.384 4.502 4.120 -0.003 0.000 0.271 347 V C -0.186 175.821 176.094 -0.144 0.000 1.046 347 V CA -0.102 62.197 62.300 -0.003 0.000 0.945 347 V CB 1.200 32.943 31.823 -0.134 0.000 0.992 347 V HN 0.441 nan 8.190 nan 0.000 0.471 348 V N 7.560 127.334 119.914 -0.234 0.000 2.630 348 V HA 0.514 4.632 4.120 -0.003 0.000 0.305 348 V C 0.177 176.074 176.094 -0.329 0.000 1.046 348 V CA -0.646 61.378 62.300 -0.460 0.000 0.934 348 V CB 1.911 33.402 31.823 -0.552 0.000 1.003 348 V HN 0.807 nan 8.190 nan 0.000 0.451 349 I N 4.252 124.608 120.570 -0.355 0.000 2.328 349 I HA 0.321 4.490 4.170 -0.003 0.000 0.287 349 I C -0.739 175.206 176.117 -0.288 0.000 1.012 349 I CA -0.460 60.651 61.300 -0.315 0.000 1.195 349 I CB 1.297 39.099 38.000 -0.330 0.000 1.350 349 I HN 0.743 nan 8.210 nan 0.000 0.464 350 D N 5.898 126.159 120.400 -0.231 0.000 2.193 350 D HA 0.357 4.995 4.640 -0.003 0.000 0.244 350 D C -0.486 175.807 176.300 -0.010 0.000 1.064 350 D CA -0.470 53.443 54.000 -0.144 0.000 0.845 350 D CB 1.661 42.406 40.800 -0.092 0.000 1.148 350 D HN 0.376 nan 8.370 nan 0.000 0.464 351 E N 0.310 120.465 120.200 -0.075 0.000 2.232 351 E HA 0.434 4.783 4.350 -0.003 0.000 0.264 351 E C -0.059 176.581 176.600 0.066 0.000 0.973 351 E CA -0.856 55.541 56.400 -0.005 0.000 0.849 351 E CB 1.500 31.143 29.700 -0.095 0.000 1.198 351 E HN 0.713 nan 8.360 nan 0.000 0.407 352 T N -2.151 112.476 114.554 0.122 0.000 2.862 352 T HA 0.400 4.748 4.350 -0.003 0.000 0.276 352 T C 0.827 175.610 174.700 0.138 0.000 0.974 352 T CA -0.251 61.940 62.100 0.151 0.000 0.966 352 T CB 1.346 70.322 68.868 0.180 0.000 1.072 352 T HN 0.405 nan 8.240 nan 0.000 0.538 353 A N 0.013 122.936 122.820 0.172 0.000 2.252 353 A HA 0.522 4.840 4.320 -0.003 0.000 0.207 353 A C 1.494 179.204 177.584 0.210 0.000 1.194 353 A CA 0.225 52.380 52.037 0.197 0.000 0.809 353 A CB -1.218 17.954 19.000 0.287 0.000 0.814 353 A HN 1.226 nan 8.150 nan 0.000 0.482 354 A N 0.826 123.764 122.820 0.197 0.000 2.805 354 A HA 0.526 4.844 4.320 -0.003 0.000 0.301 354 A C 0.165 177.957 177.584 0.347 0.000 1.557 354 A CA -0.212 52.004 52.037 0.299 0.000 1.254 354 A CB -0.724 18.379 19.000 0.171 0.000 1.114 354 A HN 0.420 nan 8.150 nan 0.000 0.553 355 V N 0.184 120.269 119.914 0.285 0.000 3.096 355 V HA 0.874 4.992 4.120 -0.003 0.000 0.319 355 V C 1.290 177.555 176.094 0.285 0.000 1.103 355 V CA -0.205 62.226 62.300 0.218 0.000 1.016 355 V CB 0.921 32.799 31.823 0.092 0.000 1.090 355 V HN 1.676 nan 8.190 nan 0.000 0.449 356 G N 0.219 109.171 108.800 0.253 0.000 2.198 356 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.257 356 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.257 356 G C -0.158 174.837 174.900 0.159 0.000 1.042 356 G CA 0.270 45.520 45.100 0.251 0.000 0.791 356 G HN 0.680 nan 8.290 nan 0.000 0.502 357 F N 0.926 120.981 119.950 0.176 0.000 2.873 357 F HA 0.352 4.877 4.527 -0.003 0.000 0.289 357 F C 1.061 176.907 175.800 0.076 0.000 1.206 357 F CA -0.336 57.768 58.000 0.173 0.000 1.401 357 F CB 0.309 39.437 39.000 0.213 0.000 0.996 357 F HN 0.164 nan 8.300 nan 0.000 0.511 358 N N 0.589 119.345 118.700 0.094 0.000 2.260 358 N HA 0.251 4.990 4.740 -0.003 0.000 0.293 358 N C -0.312 175.109 175.510 -0.149 0.000 1.058 358 N CA -0.302 52.761 53.050 0.023 0.000 0.824 358 N CB 1.922 40.441 38.487 0.053 0.000 1.551 358 N HN -0.010 nan 8.380 nan 0.000 0.475 359 L N 1.826 122.972 121.223 -0.129 0.000 2.693 359 L HA 0.304 4.642 4.340 -0.003 0.000 0.235 359 L C 1.514 178.340 176.870 -0.074 0.000 1.127 359 L CA 0.589 55.322 54.840 -0.178 0.000 0.914 359 L CB -0.582 41.385 42.059 -0.154 0.000 1.193 359 L HN 0.470 nan 8.230 nan 0.000 0.502 360 S N -0.693 114.988 115.700 -0.032 0.000 2.492 360 S HA 0.191 4.660 4.470 -0.003 0.000 0.218 360 S C 1.597 176.197 174.600 0.000 0.000 1.016 360 S CA 0.055 58.254 58.200 -0.002 0.000 0.916 360 S CB 0.323 63.543 63.200 0.034 0.000 0.791 360 S HN 0.314 nan 8.310 nan 0.000 0.513 361 L N 1.810 123.031 121.223 -0.004 0.000 2.591 361 L HA 0.231 4.569 4.340 -0.003 0.000 0.228 361 L C 1.355 178.219 176.870 -0.011 0.000 1.133 361 L CA -0.467 54.358 54.840 -0.024 0.000 0.880 361 L CB -0.956 41.083 42.059 -0.035 0.000 1.033 361 L HN 0.204 nan 8.230 nan 0.000 0.450 362 G N 1.278 110.087 108.800 0.015 0.000 2.257 362 G HA2 0.328 4.286 3.960 -0.003 0.000 0.235 362 G HA3 0.328 4.286 3.960 -0.003 0.000 0.235 362 G C -0.160 174.757 174.900 0.028 0.000 1.225 362 G CA 0.675 45.790 45.100 0.025 0.000 0.878 362 G HN 0.327 nan 8.290 nan 0.000 0.505 373 E N 0.244 120.513 120.200 0.115 0.000 3.529 373 E HA 0.183 4.531 4.350 -0.003 0.000 0.268 373 E C 1.160 177.767 176.600 0.012 0.000 1.217 373 E CA -0.556 55.889 56.400 0.074 0.000 1.787 373 E CB -0.374 29.350 29.700 0.039 0.000 2.123 373 E HN -0.076 nan 8.360 nan 0.000 0.855 374 L N -0.285 120.942 121.223 0.007 0.000 2.089 374 L HA -0.019 4.319 4.340 -0.003 0.000 0.213 374 L C 0.098 176.941 176.870 -0.044 0.000 1.079 374 L CA 1.781 56.614 54.840 -0.012 0.000 0.758 374 L CB -0.520 41.558 42.059 0.031 0.000 0.891 374 L HN 0.222 nan 8.230 nan 0.000 0.433 375 Y N -1.434 118.798 120.300 -0.114 0.000 2.331 375 Y HA 0.120 4.668 4.550 -0.003 0.000 0.334 375 Y C 1.337 177.120 175.900 -0.196 0.000 0.960 375 Y CA -0.092 57.933 58.100 -0.125 0.000 1.130 375 Y CB 1.807 40.203 38.460 -0.106 0.000 1.164 375 Y HN -0.229 nan 8.280 nan 0.000 0.458 376 S N 1.917 117.560 115.700 -0.094 0.000 2.520 376 S HA -0.089 4.379 4.470 -0.003 0.000 0.249 376 S C 0.281 174.746 174.600 -0.226 0.000 0.983 376 S CA 0.847 58.932 58.200 -0.193 0.000 0.958 376 S CB -0.299 62.830 63.200 -0.117 0.000 0.750 376 S HN 0.543 nan 8.310 nan 0.000 0.527 377 E N 0.206 120.350 120.200 -0.094 0.000 2.222 377 E HA 0.289 4.638 4.350 -0.003 0.000 0.267 377 E C 0.497 177.010 176.600 -0.145 0.000 0.963 377 E CA -0.583 55.747 56.400 -0.116 0.000 0.837 377 E CB 0.493 30.173 29.700 -0.033 0.000 1.183 377 E HN 0.209 nan 8.360 nan 0.000 0.403 378 E N 0.046 120.165 120.200 -0.134 0.000 3.049 378 E HA -0.339 4.009 4.350 -0.003 0.000 0.272 378 E C 0.263 176.751 176.600 -0.188 0.000 1.051 378 E CA 1.272 57.595 56.400 -0.129 0.000 0.813 378 E CB -0.831 28.812 29.700 -0.095 0.000 1.409 378 E HN 0.560 nan 8.360 nan 0.000 0.454 379 A N -0.885 121.728 122.820 -0.345 0.000 2.259 379 A HA 0.357 4.675 4.320 -0.003 0.000 0.213 379 A C 0.340 177.526 177.584 -0.663 0.000 1.209 379 A CA 0.379 52.043 52.037 -0.621 0.000 0.910 379 A CB 0.943 19.334 19.000 -1.015 0.000 0.946 379 A HN 0.099 nan 8.150 nan 0.000 0.497 380 V N 2.356 122.003 119.914 -0.444 0.000 2.347 380 V HA 0.255 4.374 4.120 -0.003 0.000 0.280 380 V C -0.428 175.643 176.094 -0.038 0.000 1.021 380 V CA -0.703 61.502 62.300 -0.158 0.000 0.847 380 V CB 0.642 32.349 31.823 -0.192 0.000 0.990 380 V HN 0.486 nan 8.190 nan 0.000 0.444 381 N N 2.867 121.613 118.700 0.076 0.000 2.502 381 N HA 0.428 5.166 4.740 -0.003 0.000 0.280 381 N C 1.323 176.916 175.510 0.137 0.000 1.223 381 N CA -0.370 52.723 53.050 0.072 0.000 0.966 381 N CB 1.355 39.883 38.487 0.069 0.000 1.203 381 N HN 0.672 nan 8.380 nan 0.000 0.565 382 G N -0.341 108.509 108.800 0.085 0.000 2.535 382 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 382 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 382 G C 0.986 175.925 174.900 0.066 0.000 1.122 382 G CA 0.680 45.820 45.100 0.066 0.000 0.769 382 G HN 0.589 nan 8.290 nan 0.000 0.549 383 E N -0.173 120.074 120.200 0.079 0.000 2.051 383 E HA -0.069 4.279 4.350 -0.003 0.000 0.189 383 E C 2.722 179.400 176.600 0.130 0.000 0.979 383 E CA 1.226 57.673 56.400 0.079 0.000 0.803 383 E CB -0.023 29.715 29.700 0.063 0.000 0.761 383 E HN 0.326 nan 8.360 nan 0.000 0.451 384 T N 1.193 115.868 114.554 0.203 0.000 2.708 384 T HA -0.219 4.129 4.350 -0.003 0.000 0.266 384 T C 1.868 176.782 174.700 0.357 0.000 1.037 384 T CA 1.255 63.539 62.100 0.308 0.000 1.146 384 T CB -0.266 68.848 68.868 0.409 0.000 0.865 384 T HN 0.182 nan 8.240 nan 0.000 0.435 385 Q N 0.305 120.329 119.800 0.373 0.000 2.173 385 Q HA -0.299 4.039 4.340 -0.003 0.000 0.208 385 Q C 2.390 178.391 176.000 0.002 0.000 0.989 385 Q CA 1.787 57.618 55.803 0.047 0.000 0.872 385 Q CB -0.099 28.546 28.738 -0.155 0.000 0.909 385 Q HN 0.379 nan 8.270 nan 0.000 0.420 386 Q N -0.070 119.764 119.800 0.056 0.000 2.046 386 Q HA -0.072 4.266 4.340 -0.003 0.000 0.200 386 Q C 1.821 177.859 176.000 0.064 0.000 0.975 386 Q CA 2.022 57.842 55.803 0.028 0.000 0.836 386 Q CB -0.625 28.127 28.738 0.022 0.000 0.896 386 Q HN 0.428 nan 8.270 nan 0.000 0.428 387 A N -0.575 122.310 122.820 0.107 0.000 1.908 387 A HA -0.262 4.057 4.320 -0.003 0.000 0.218 387 A C 2.057 179.736 177.584 0.159 0.000 1.181 387 A CA 1.932 54.035 52.037 0.110 0.000 0.627 387 A CB -1.073 17.999 19.000 0.119 0.000 0.818 387 A HN 0.712 nan 8.150 nan 0.000 0.445 388 H N -1.393 117.741 119.070 0.106 0.000 2.293 388 H HA -0.119 4.435 4.556 -0.003 0.000 0.300 388 H C 1.965 177.303 175.328 0.017 0.000 1.082 388 H CA 1.459 57.564 56.048 0.096 0.000 1.308 388 H CB -0.085 29.709 29.762 0.054 0.000 1.375 388 H HN 0.357 nan 8.280 nan 0.000 0.495 389 L N 1.000 122.294 121.223 0.119 0.000 2.129 389 L HA -0.199 4.140 4.340 -0.003 0.000 0.212 389 L C 2.286 179.176 176.870 0.035 0.000 1.087 389 L CA 1.678 56.524 54.840 0.010 0.000 0.757 389 L CB -0.645 41.379 42.059 -0.060 0.000 0.896 389 L HN 0.352 nan 8.230 nan 0.000 0.434 390 Q N -0.424 119.411 119.800 0.058 0.000 2.083 390 Q HA -0.032 4.306 4.340 -0.003 0.000 0.198 390 Q C 2.215 178.258 176.000 0.072 0.000 0.969 390 Q CA 1.910 57.740 55.803 0.045 0.000 0.838 390 Q CB -0.466 28.292 28.738 0.032 0.000 0.900 390 Q HN 0.546 nan 8.270 nan 0.000 0.436 391 A N 0.521 123.406 122.820 0.107 0.000 1.892 391 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 391 A C 2.213 179.870 177.584 0.123 0.000 1.188 391 A CA 1.705 53.822 52.037 0.133 0.000 0.631 391 A CB -0.924 18.160 19.000 0.140 0.000 0.822 391 A HN 0.476 nan 8.150 nan 0.000 0.447 392 I N -0.874 119.768 120.570 0.120 0.000 2.127 392 I HA -0.295 3.873 4.170 -0.003 0.000 0.241 392 I C 2.587 178.681 176.117 -0.038 0.000 1.075 392 I CA 2.024 63.352 61.300 0.046 0.000 1.334 392 I CB -0.239 37.776 38.000 0.025 0.000 1.040 392 I HN 0.346 nan 8.210 nan 0.000 0.405 393 K N 0.804 121.190 120.400 -0.024 0.000 2.103 393 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 393 K C 1.913 178.505 176.600 -0.014 0.000 1.048 393 K CA 1.596 57.854 56.287 -0.048 0.000 0.930 393 K CB -0.005 32.478 32.500 -0.028 0.000 0.716 393 K HN 0.318 nan 8.250 nan 0.000 0.444 394 E N 0.051 120.280 120.200 0.048 0.000 2.358 394 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 394 E C 1.816 178.479 176.600 0.106 0.000 1.010 394 E CA 0.488 56.949 56.400 0.102 0.000 0.856 394 E CB 0.146 29.948 29.700 0.170 0.000 0.795 394 E HN 0.343 nan 8.360 nan 0.000 0.504 395 L N 0.370 121.633 121.223 0.068 0.000 2.200 395 L HA 0.017 4.355 4.340 -0.003 0.000 0.200 395 L C 2.120 179.012 176.870 0.037 0.000 1.072 395 L CA 0.529 55.432 54.840 0.105 0.000 0.787 395 L CB 0.058 42.197 42.059 0.134 0.000 0.957 395 L HN 0.040 nan 8.230 nan 0.000 0.459 396 I N 0.747 121.172 120.570 -0.242 0.000 2.151 396 I HA -0.333 3.835 4.170 -0.003 0.000 0.243 396 I C 2.838 178.904 176.117 -0.085 0.000 1.080 396 I CA 1.229 62.249 61.300 -0.467 0.000 1.339 396 I CB -1.067 36.518 38.000 -0.692 0.000 1.039 396 I HN 0.376 nan 8.210 nan 0.000 0.409 397 A N 1.625 124.422 122.820 -0.037 0.000 1.896 397 A HA -0.325 3.993 4.320 -0.003 0.000 0.220 397 A C 2.450 180.092 177.584 0.096 0.000 1.206 397 A CA 2.924 54.991 52.037 0.049 0.000 0.647 397 A CB -0.815 18.228 19.000 0.071 0.000 0.828 397 A HN 0.571 nan 8.150 nan 0.000 0.455 398 R N -1.622 118.956 120.500 0.130 0.000 2.112 398 R HA 0.001 4.339 4.340 -0.003 0.000 0.216 398 R C 0.630 177.055 176.300 0.207 0.000 1.080 398 R CA 1.461 57.656 56.100 0.159 0.000 0.996 398 R CB -0.115 30.297 30.300 0.186 0.000 0.902 398 R HN 0.295 nan 8.270 nan 0.000 0.449 399 D N 1.035 121.617 120.400 0.303 0.000 2.349 399 D HA -0.039 4.599 4.640 -0.003 0.000 0.214 399 D C 1.002 177.551 176.300 0.416 0.000 1.063 399 D CA 0.266 54.550 54.000 0.473 0.000 0.847 399 D CB 0.357 41.484 40.800 0.545 0.000 0.933 399 D HN 0.393 nan 8.370 nan 0.000 0.513 400 K N 0.686 121.264 120.400 0.296 0.000 2.127 400 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 400 K C 0.906 177.590 176.600 0.140 0.000 1.047 400 K CA 1.140 57.583 56.287 0.259 0.000 0.927 400 K CB -0.142 32.431 32.500 0.121 0.000 0.716 400 K HN 0.052 nan 8.250 nan 0.000 0.450 401 N N 0.550 119.256 118.700 0.010 0.000 2.388 401 N HA -0.022 4.716 4.740 -0.003 0.000 0.176 401 N C -0.229 175.223 175.510 -0.097 0.000 1.062 401 N CA 0.177 53.186 53.050 -0.068 0.000 0.895 401 N CB -0.168 38.249 38.487 -0.117 0.000 1.018 401 N HN 0.379 nan 8.380 nan 0.000 0.456 402 H N 2.278 121.341 119.070 -0.011 0.000 3.187 402 H HA -0.009 4.546 4.556 -0.003 0.000 0.286 402 H C -1.106 174.090 175.328 -0.221 0.000 0.944 402 H CA -0.882 55.121 56.048 -0.075 0.000 1.429 402 H CB 1.017 30.765 29.762 -0.023 0.000 1.483 402 H HN 0.203 nan 8.280 nan 0.000 0.555 403 P HA -0.111 nan 4.420 nan 0.000 0.229 403 P C 1.055 177.949 177.300 -0.676 0.000 1.160 403 P CA 0.687 63.423 63.100 -0.607 0.000 0.777 403 P CB 0.431 31.443 31.700 -1.147 0.000 0.814 404 S N 0.288 115.765 115.700 -0.370 0.000 2.365 404 S HA -0.091 4.377 4.470 -0.003 0.000 0.225 404 S C 1.218 175.707 174.600 -0.185 0.000 1.039 404 S CA 0.807 58.922 58.200 -0.140 0.000 1.033 404 S CB -1.301 61.892 63.200 -0.011 0.000 0.887 404 S HN 0.025 nan 8.310 nan 0.000 0.447 405 V N 4.302 124.081 119.914 -0.224 0.000 2.425 405 V HA 0.227 4.345 4.120 -0.003 0.000 0.276 405 V C 0.414 176.305 176.094 -0.339 0.000 1.017 405 V CA -0.365 61.743 62.300 -0.320 0.000 1.062 405 V CB -0.165 31.411 31.823 -0.412 0.000 0.997 405 V HN 0.356 nan 8.190 nan 0.000 0.476 409 S N 3.418 119.239 115.700 0.202 0.000 2.474 409 S HA 0.437 4.905 4.470 -0.003 0.000 0.321 409 S C 0.372 175.063 174.600 0.152 0.000 1.080 409 S CA -0.682 57.559 58.200 0.069 0.000 1.106 409 S CB 0.378 63.545 63.200 -0.054 0.000 0.984 409 S HN 0.673 nan 8.310 nan 0.000 0.464 410 I N 2.971 123.645 120.570 0.174 0.000 3.728 410 I HA 0.657 4.826 4.170 -0.003 0.000 0.307 410 I C 0.302 176.638 176.117 0.366 0.000 1.276 410 I CA -0.114 61.362 61.300 0.293 0.000 1.285 410 I CB 0.040 38.259 38.000 0.365 0.000 1.038 410 I HN 0.601 nan 8.210 nan 0.000 0.445 411 A N 0.984 123.913 122.820 0.182 0.000 2.586 411 A HA 0.472 4.790 4.320 -0.003 0.000 0.291 411 A C -1.700 175.909 177.584 0.041 0.000 1.062 411 A CA -0.718 51.436 52.037 0.195 0.000 0.666 411 A CB 0.806 20.008 19.000 0.337 0.000 1.281 411 A HN 0.221 nan 8.150 nan 0.000 0.421 412 N N 0.931 119.682 118.700 0.084 0.000 2.442 412 N HA 0.332 5.070 4.740 -0.003 0.000 0.274 412 N C -0.851 174.650 175.510 -0.015 0.000 1.002 412 N CA -0.012 53.041 53.050 0.006 0.000 0.910 412 N CB 1.173 39.688 38.487 0.047 0.000 1.244 412 N HN 0.741 nan 8.380 nan 0.000 0.492 413 E N 0.513 120.650 120.200 -0.105 0.000 2.252 413 E HA -0.156 4.193 4.350 -0.003 0.000 0.218 413 E C -2.349 174.221 176.600 -0.051 0.000 1.253 413 E CA 0.108 56.425 56.400 -0.138 0.000 0.705 413 E CB -0.760 28.854 29.700 -0.143 0.000 1.172 413 E HN 0.512 nan 8.360 nan 0.000 0.369 414 P HA 0.060 nan 4.420 nan 0.000 0.277 414 P C -0.262 177.079 177.300 0.067 0.000 1.240 414 P CA -0.205 62.972 63.100 0.129 0.000 0.798 414 P CB 0.780 32.575 31.700 0.158 0.000 0.979 415 D N 1.344 121.846 120.400 0.170 0.000 2.339 415 D HA 0.070 4.708 4.640 -0.003 0.000 0.256 415 D C 0.805 177.273 176.300 0.280 0.000 1.214 415 D CA 0.220 54.384 54.000 0.273 0.000 0.877 415 D CB 0.158 41.081 40.800 0.205 0.000 1.111 415 D HN 0.270 nan 8.370 nan 0.000 0.478 416 T N 0.916 115.735 114.554 0.442 0.000 3.214 416 T HA 0.237 4.585 4.350 -0.003 0.000 0.264 416 T C 1.377 176.059 174.700 -0.031 0.000 1.012 416 T CA -0.295 61.914 62.100 0.181 0.000 0.901 416 T CB 0.078 68.984 68.868 0.063 0.000 1.070 416 T HN 0.245 nan 8.240 nan 0.000 0.561 417 R N 1.054 121.462 120.500 -0.152 0.000 2.075 417 R HA 0.199 4.537 4.340 -0.003 0.000 0.226 417 R C -1.557 174.688 176.300 -0.091 0.000 1.114 417 R CA 0.161 56.117 56.100 -0.241 0.000 0.972 417 R CB -1.161 28.932 30.300 -0.345 0.000 0.869 417 R HN 0.386 nan 8.270 nan 0.000 0.437 418 P HA -0.033 nan 4.420 nan 0.000 0.271 418 P C 0.070 177.398 177.300 0.046 0.000 1.238 418 P CA 0.137 63.227 63.100 -0.017 0.000 0.794 418 P CB 0.508 32.199 31.700 -0.016 0.000 0.959 419 Q N 0.315 120.167 119.800 0.087 0.000 2.172 419 Q HA -0.019 4.319 4.340 -0.003 0.000 0.200 419 Q C 1.974 178.030 176.000 0.093 0.000 0.964 419 Q CA 1.811 57.669 55.803 0.091 0.000 0.855 419 Q CB -0.945 27.857 28.738 0.107 0.000 0.918 419 Q HN 0.681 nan 8.270 nan 0.000 0.444 420 G N -0.115 108.744 108.800 0.099 0.000 3.042 420 G HA2 0.176 4.134 3.960 -0.003 0.000 0.212 420 G HA3 0.176 4.134 3.960 -0.003 0.000 0.212 420 G C 1.437 176.429 174.900 0.153 0.000 1.166 420 G CA 0.544 45.705 45.100 0.101 0.000 0.767 420 G HN 0.357 nan 8.290 nan 0.000 0.546 421 A N 1.156 124.082 122.820 0.176 0.000 1.917 421 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 421 A C 2.257 180.076 177.584 0.392 0.000 1.182 421 A CA 1.805 54.023 52.037 0.303 0.000 0.633 421 A CB -0.385 18.772 19.000 0.261 0.000 0.819 421 A HN 0.341 nan 8.150 nan 0.000 0.448 422 R N -0.556 120.100 120.500 0.261 0.000 2.115 422 R HA -0.070 4.268 4.340 -0.003 0.000 0.226 422 R C 2.004 178.413 176.300 0.182 0.000 1.100 422 R CA 1.255 57.496 56.100 0.236 0.000 0.980 422 R CB -0.189 30.209 30.300 0.164 0.000 0.875 422 R HN 0.702 nan 8.270 nan 0.000 0.445 423 E N -0.720 119.567 120.200 0.146 0.000 2.110 423 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 423 E C 1.591 178.236 176.600 0.075 0.000 0.988 423 E CA 1.281 57.735 56.400 0.091 0.000 0.804 423 E CB -0.137 29.610 29.700 0.078 0.000 0.745 423 E HN 0.353 nan 8.360 nan 0.000 0.458 424 Y N 0.058 120.331 120.300 -0.046 0.000 2.153 424 Y HA -0.197 4.351 4.550 -0.003 0.000 0.289 424 Y C 1.818 177.520 175.900 -0.329 0.000 1.127 424 Y CA 1.527 59.500 58.100 -0.212 0.000 1.131 424 Y CB -0.221 38.053 38.460 -0.311 0.000 0.995 424 Y HN -0.073 nan 8.280 nan 0.000 0.505 425 F N -0.302 119.685 119.950 0.062 0.000 2.293 425 F HA 0.007 4.533 4.527 -0.003 0.000 0.297 425 F C 2.518 178.259 175.800 -0.099 0.000 1.089 425 F CA 0.912 58.889 58.000 -0.038 0.000 1.377 425 F CB -1.049 38.047 39.000 0.161 0.000 1.051 425 F HN 0.132 nan 8.300 nan 0.000 0.511 426 A N 0.749 123.620 122.820 0.086 0.000 1.883 426 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 426 A C -0.143 177.386 177.584 -0.090 0.000 1.186 426 A CA 1.801 53.836 52.037 -0.004 0.000 0.624 426 A CB -2.016 16.991 19.000 0.010 0.000 0.822 426 A HN 0.218 nan 8.150 nan 0.000 0.444 427 P HA -0.133 nan 4.420 nan 0.000 0.215 427 P C 1.557 178.742 177.300 -0.192 0.000 1.157 427 P CA 0.859 63.865 63.100 -0.155 0.000 0.863 427 P CB -0.205 31.389 31.700 -0.176 0.000 0.787 428 L N -1.038 120.024 121.223 -0.269 0.000 2.079 428 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 428 L C 2.481 179.257 176.870 -0.156 0.000 1.081 428 L CA 1.696 56.371 54.840 -0.274 0.000 0.752 428 L CB -1.250 40.520 42.059 -0.482 0.000 0.896 428 L HN -0.021 nan 8.230 nan 0.000 0.433 429 A N 0.960 123.688 122.820 -0.153 0.000 1.865 429 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 429 A C 2.212 179.654 177.584 -0.235 0.000 1.191 429 A CA 2.045 53.898 52.037 -0.306 0.000 0.623 429 A CB -0.608 18.137 19.000 -0.425 0.000 0.826 429 A HN 0.648 nan 8.150 nan 0.000 0.444 430 E N -0.209 119.884 120.200 -0.177 0.000 2.152 430 E HA 0.040 4.388 4.350 -0.003 0.000 0.192 430 E C 2.013 178.539 176.600 -0.123 0.000 0.983 430 E CA 0.931 57.248 56.400 -0.139 0.000 0.818 430 E CB -0.415 29.220 29.700 -0.110 0.000 0.758 430 E HN 0.477 nan 8.360 nan 0.000 0.467 431 A N 2.224 124.966 122.820 -0.130 0.000 1.858 431 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 431 A C 2.613 180.121 177.584 -0.127 0.000 1.190 431 A CA 2.683 54.646 52.037 -0.124 0.000 0.617 431 A CB -1.424 17.496 19.000 -0.133 0.000 0.827 431 A HN 0.520 nan 8.150 nan 0.000 0.443 432 T N -2.403 112.074 114.554 -0.129 0.000 2.867 432 T HA -0.121 4.227 4.350 -0.003 0.000 0.268 432 T C 1.931 176.554 174.700 -0.129 0.000 1.057 432 T CA 1.295 63.304 62.100 -0.151 0.000 1.136 432 T CB -0.339 68.468 68.868 -0.102 0.000 0.874 432 T HN 0.492 nan 8.240 nan 0.000 0.466 433 R N 1.080 121.525 120.500 -0.091 0.000 2.073 433 R HA 0.107 4.445 4.340 -0.003 0.000 0.229 433 R C 2.658 178.919 176.300 -0.065 0.000 1.120 433 R CA 1.160 57.228 56.100 -0.054 0.000 0.967 433 R CB -0.175 30.091 30.300 -0.056 0.000 0.862 433 R HN 0.418 nan 8.270 nan 0.000 0.436 434 K N 0.515 120.864 120.400 -0.085 0.000 2.360 434 K HA -0.077 4.242 4.320 -0.003 0.000 0.201 434 K C 1.927 178.465 176.600 -0.103 0.000 1.046 434 K CA 0.788 57.023 56.287 -0.088 0.000 0.945 434 K CB 0.053 32.502 32.500 -0.086 0.000 0.750 434 K HN 0.168 nan 8.250 nan 0.000 0.464 435 L N -0.166 120.982 121.223 -0.125 0.000 2.162 435 L HA -0.035 4.303 4.340 -0.003 0.000 0.205 435 L C 0.226 177.016 176.870 -0.134 0.000 1.086 435 L CA 0.622 55.372 54.840 -0.149 0.000 0.778 435 L CB 0.264 42.201 42.059 -0.203 0.000 0.928 435 L HN 0.091 nan 8.230 nan 0.000 0.446 436 D N -1.807 118.532 120.400 -0.102 0.000 2.478 436 D HA 0.196 4.834 4.640 -0.003 0.000 0.240 436 D C -2.221 174.128 176.300 0.081 0.000 1.364 436 D CA -1.291 52.718 54.000 0.016 0.000 0.987 436 D CB 1.708 42.590 40.800 0.137 0.000 1.328 436 D HN -0.231 nan 8.370 nan 0.000 0.584 437 P HA 0.023 nan 4.420 nan 0.000 0.240 437 P C 1.194 178.528 177.300 0.056 0.000 1.190 437 P CA 0.617 63.735 63.100 0.031 0.000 0.781 437 P CB 0.312 32.006 31.700 -0.011 0.000 0.931 438 T N -3.534 111.061 114.554 0.068 0.000 2.951 438 T HA 0.046 4.394 4.350 -0.003 0.000 0.268 438 T C 0.960 175.675 174.700 0.024 0.000 1.073 438 T CA 0.573 62.686 62.100 0.021 0.000 1.134 438 T CB -0.221 68.631 68.868 -0.026 0.000 0.884 438 T HN 0.033 nan 8.240 nan 0.000 0.479 439 R N 1.741 122.307 120.500 0.109 0.000 2.664 439 R HA 0.512 4.850 4.340 -0.003 0.000 0.286 439 R C -2.959 173.415 176.300 0.124 0.000 0.967 439 R CA -2.491 53.630 56.100 0.036 0.000 0.933 439 R CB 1.009 31.195 30.300 -0.190 0.000 1.146 439 R HN 0.144 nan 8.270 nan 0.000 0.468 440 P HA 0.028 nan 4.420 nan 0.000 0.269 440 P C -0.403 177.033 177.300 0.228 0.000 1.209 440 P CA 0.006 63.205 63.100 0.165 0.000 0.776 440 P CB 0.424 32.250 31.700 0.210 0.000 0.876 441 I N -1.537 119.200 120.570 0.278 0.000 2.924 441 I HA 0.846 5.014 4.170 -0.003 0.000 0.316 441 I C -0.002 176.410 176.117 0.492 0.000 1.014 441 I CA -0.548 60.996 61.300 0.406 0.000 1.106 441 I CB 2.184 40.440 38.000 0.427 0.000 1.311 441 I HN 0.227 nan 8.210 nan 0.000 0.502 442 T N 1.734 116.510 114.554 0.369 0.000 2.802 442 T HA 0.429 4.777 4.350 -0.003 0.000 0.311 442 T C -1.963 172.207 174.700 -0.883 0.000 1.405 442 T CA -0.491 61.495 62.100 -0.191 0.000 1.016 442 T CB 1.535 70.286 68.868 -0.196 0.000 1.352 442 T HN 0.934 nan 8.240 nan 0.000 0.498 443 C N 4.025 122.549 119.300 -1.294 0.000 2.478 443 C HA 0.688 5.146 4.460 -0.003 0.000 0.334 443 C C -0.260 174.386 174.990 -0.574 0.000 1.106 443 C CA -0.458 57.981 59.018 -0.966 0.000 1.363 443 C CB -0.778 26.151 27.740 -1.352 0.000 1.941 443 C HN 0.829 nan 8.230 nan 0.000 0.436 444 V N 7.073 126.759 119.914 -0.379 0.000 2.584 444 V HA 0.023 4.141 4.120 -0.003 0.000 0.303 444 V C 0.909 176.825 176.094 -0.298 0.000 1.035 444 V CA 0.797 62.914 62.300 -0.305 0.000 1.172 444 V CB 0.048 31.741 31.823 -0.217 0.000 0.896 444 V HN 0.877 nan 8.190 nan 0.000 0.486 445 N N 4.079 122.594 118.700 -0.308 0.000 2.434 445 N HA 0.310 5.048 4.740 -0.003 0.000 0.272 445 N C -0.180 175.155 175.510 -0.292 0.000 1.040 445 N CA -0.680 52.193 53.050 -0.296 0.000 0.956 445 N CB 1.592 39.892 38.487 -0.310 0.000 1.108 445 N HN 0.473 nan 8.380 nan 0.000 0.481 449 C N 1.370 120.805 119.300 0.224 0.000 2.341 449 C HA 0.092 4.550 4.460 -0.003 0.000 0.372 449 C C 2.161 176.932 174.990 -0.365 0.000 1.430 449 C CA 1.353 60.223 59.018 -0.247 0.000 2.316 449 C CB -0.504 26.810 27.740 -0.709 0.000 2.416 449 C HN 0.956 nan 8.230 nan 0.000 0.583 450 D N 1.160 121.439 120.400 -0.201 0.000 2.240 450 D HA 0.142 4.780 4.640 -0.003 0.000 0.206 450 D C 1.819 178.093 176.300 -0.044 0.000 0.963 450 D CA 1.335 55.255 54.000 -0.132 0.000 0.863 450 D CB -0.171 40.564 40.800 -0.109 0.000 0.973 450 D HN 0.422 nan 8.370 nan 0.000 0.501 451 A N -0.308 122.491 122.820 -0.035 0.000 2.208 451 A HA -0.021 4.297 4.320 -0.003 0.000 0.209 451 A C 1.085 178.596 177.584 -0.121 0.000 1.161 451 A CA 0.036 52.027 52.037 -0.076 0.000 0.782 451 A CB -0.922 18.040 19.000 -0.062 0.000 0.816 451 A HN 0.497 nan 8.150 nan 0.000 0.477 452 H N 0.715 119.790 119.070 0.008 0.000 2.852 452 H HA 0.320 4.874 4.556 -0.003 0.000 0.362 452 H C -0.097 175.255 175.328 0.039 0.000 1.122 452 H CA 1.723 57.896 56.048 0.208 0.000 1.419 452 H CB 0.623 30.646 29.762 0.435 0.000 1.401 452 H HN 0.258 nan 8.280 nan 0.000 0.609 453 T N 2.218 116.956 114.554 0.306 0.000 2.584 453 T HA 0.019 4.367 4.350 -0.003 0.000 0.273 453 T C 0.860 175.755 174.700 0.326 0.000 0.978 453 T CA -0.098 62.130 62.100 0.213 0.000 1.159 453 T CB -0.036 68.787 68.868 -0.077 0.000 1.556 453 T HN 0.612 nan 8.240 nan 0.000 0.472 454 D N 1.221 121.725 120.400 0.173 0.000 2.220 454 D HA -0.115 4.523 4.640 -0.003 0.000 0.198 454 D C 0.684 177.147 176.300 0.271 0.000 1.001 454 D CA 1.385 55.499 54.000 0.190 0.000 0.875 454 D CB -1.236 39.645 40.800 0.135 0.000 0.921 454 D HN 0.358 nan 8.370 nan 0.000 0.454 455 T N 1.603 116.353 114.554 0.327 0.000 2.992 455 T HA 0.228 4.576 4.350 -0.003 0.000 0.299 455 T C 0.910 175.836 174.700 0.377 0.000 1.027 455 T CA -0.332 61.953 62.100 0.308 0.000 1.001 455 T CB -0.414 68.577 68.868 0.205 0.000 1.005 455 T HN 0.265 nan 8.240 nan 0.000 0.599 456 I N 2.609 123.359 120.570 0.300 0.000 6.100 456 I HA -0.317 3.851 4.170 -0.003 0.000 0.126 456 I C 1.005 177.334 176.117 0.353 0.000 1.820 456 I CA 0.163 61.646 61.300 0.306 0.000 2.045 456 I CB -1.126 37.105 38.000 0.385 0.000 3.435 456 I HN 0.526 nan 8.210 nan 0.000 0.171 457 S N 0.463 116.284 115.700 0.202 0.000 2.425 457 S HA -0.080 4.388 4.470 -0.003 0.000 0.225 457 S C 1.564 176.250 174.600 0.144 0.000 1.024 457 S CA 1.041 59.297 58.200 0.094 0.000 0.951 457 S CB -0.110 63.026 63.200 -0.107 0.000 0.796 457 S HN 0.822 nan 8.310 nan 0.000 0.498 458 D N 1.879 122.357 120.400 0.129 0.000 2.183 458 D HA -0.088 4.550 4.640 -0.003 0.000 0.203 458 D C 1.422 177.775 176.300 0.089 0.000 0.969 458 D CA 0.748 54.812 54.000 0.106 0.000 0.842 458 D CB -0.323 40.530 40.800 0.088 0.000 0.957 458 D HN 0.355 nan 8.370 nan 0.000 0.484 459 L N -0.675 120.604 121.223 0.094 0.000 2.650 459 L HA 0.173 4.512 4.340 -0.003 0.000 0.235 459 L C 0.139 176.855 176.870 -0.257 0.000 1.149 459 L CA 0.075 54.880 54.840 -0.059 0.000 0.887 459 L CB -0.309 41.700 42.059 -0.084 0.000 1.021 459 L HN -0.109 nan 8.230 nan 0.000 0.441 460 F N -1.647 118.311 119.950 0.013 0.000 2.631 460 F HA 0.252 4.778 4.527 -0.003 0.000 0.328 460 F C 0.876 176.680 175.800 0.006 0.000 1.067 460 F CA -0.713 57.289 58.000 0.004 0.000 0.969 460 F CB 1.384 40.368 39.000 -0.026 0.000 1.332 460 F HN -0.291 nan 8.300 nan 0.000 0.490 461 D N -0.287 120.274 120.400 0.269 0.000 2.338 461 D HA 0.156 4.794 4.640 -0.003 0.000 0.208 461 D C -0.776 175.598 176.300 0.122 0.000 0.997 461 D CA 0.984 55.079 54.000 0.158 0.000 0.880 461 D CB 1.043 41.938 40.800 0.159 0.000 0.980 461 D HN 0.079 nan 8.370 nan 0.000 0.509 462 V N 0.640 120.603 119.914 0.081 0.000 2.891 462 V HA 0.360 4.479 4.120 -0.003 0.000 0.304 462 V C -1.922 174.098 176.094 -0.124 0.000 1.171 462 V CA -1.058 61.240 62.300 -0.003 0.000 0.943 462 V CB 1.992 33.820 31.823 0.008 0.000 1.037 462 V HN -0.132 nan 8.190 nan 0.000 0.427 463 L N 7.279 128.392 121.223 -0.183 0.000 2.295 463 L HA 0.551 4.889 4.340 -0.003 0.000 0.288 463 L C -0.214 176.435 176.870 -0.369 0.000 1.079 463 L CA 0.300 54.951 54.840 -0.314 0.000 0.830 463 L CB 0.047 41.882 42.059 -0.374 0.000 1.200 463 L HN 0.843 nan 8.230 nan 0.000 0.438 464 C N 6.379 125.448 119.300 -0.385 0.000 2.265 464 C HA 0.498 4.956 4.460 -0.003 0.000 0.332 464 C C 0.156 174.924 174.990 -0.370 0.000 1.248 464 C CA -0.933 57.860 59.018 -0.375 0.000 1.727 464 C CB -0.435 27.091 27.740 -0.356 0.000 2.348 464 C HN 0.612 nan 8.230 nan 0.000 0.519 465 L N 4.632 125.657 121.223 -0.331 0.000 2.325 465 L HA 0.407 4.745 4.340 -0.003 0.000 0.281 465 L C -0.379 176.394 176.870 -0.162 0.000 1.004 465 L CA -0.298 54.376 54.840 -0.278 0.000 0.823 465 L CB 0.894 42.786 42.059 -0.278 0.000 1.236 465 L HN 0.593 nan 8.230 nan 0.000 0.415 466 N N 3.828 122.439 118.700 -0.149 0.000 2.422 466 N HA 0.285 5.023 4.740 -0.003 0.000 0.264 466 N C -0.446 175.056 175.510 -0.015 0.000 1.063 466 N CA -0.309 52.688 53.050 -0.088 0.000 0.959 466 N CB 1.175 39.570 38.487 -0.154 0.000 1.087 466 N HN 0.346 nan 8.380 nan 0.000 0.483 467 R N 2.805 123.360 120.500 0.092 0.000 2.585 467 R HA 0.117 4.455 4.340 -0.003 0.000 0.278 467 R C -0.953 175.524 176.300 0.295 0.000 1.663 467 R CA -0.374 55.760 56.100 0.057 0.000 1.592 467 R CB 0.026 30.355 30.300 0.049 0.000 1.200 467 R HN 0.596 nan 8.270 nan 0.000 0.611 468 Y N 1.719 122.166 120.300 0.245 0.000 2.849 468 Y HA 0.116 4.664 4.550 -0.003 0.000 0.356 468 Y C 0.464 176.731 175.900 0.611 0.000 1.236 468 Y CA -0.233 58.112 58.100 0.408 0.000 1.508 468 Y CB 0.202 38.908 38.460 0.409 0.000 1.619 468 Y HN 0.357 nan 8.280 nan 0.000 0.513 469 Y N 0.355 121.073 120.300 0.697 0.000 2.144 469 Y HA 0.002 4.550 4.550 -0.003 0.000 0.279 469 Y C 2.306 178.529 175.900 0.539 0.000 1.099 469 Y CA 1.834 60.353 58.100 0.699 0.000 1.087 469 Y CB -0.750 38.242 38.460 0.887 0.000 1.007 469 Y HN 0.426 nan 8.280 nan 0.000 0.482 470 G N -0.818 108.451 108.800 0.782 0.000 2.408 470 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 470 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 470 G C 1.739 176.610 174.900 -0.047 0.000 1.150 470 G CA 0.372 45.642 45.100 0.285 0.000 0.776 470 G HN 0.578 nan 8.290 nan 0.000 0.542 471 W N 0.231 121.217 121.300 -0.525 0.000 2.275 471 W HA -0.289 4.370 4.660 -0.003 0.000 0.321 471 W C 1.930 178.257 176.519 -0.319 0.000 1.269 471 W CA 1.790 58.777 57.345 -0.596 0.000 1.274 471 W CB -0.086 28.841 29.460 -0.889 0.000 1.141 471 W HN 0.407 nan 8.180 nan 0.000 0.493 472 Y N -2.295 118.104 120.300 0.165 0.000 2.558 472 Y HA -0.001 4.548 4.550 -0.003 0.000 0.273 472 Y C 2.040 178.008 175.900 0.113 0.000 1.100 472 Y CA 1.003 59.174 58.100 0.119 0.000 1.276 472 Y CB -0.814 37.788 38.460 0.236 0.000 1.196 472 Y HN -0.301 nan 8.280 nan 0.000 0.527 473 V N -1.172 118.946 119.914 0.341 0.000 2.690 473 V HA 0.065 4.183 4.120 -0.003 0.000 0.240 473 V C 0.068 176.260 176.094 0.164 0.000 1.078 473 V CA 0.484 62.943 62.300 0.264 0.000 1.102 473 V CB -0.112 31.914 31.823 0.337 0.000 0.800 473 V HN 0.086 nan 8.190 nan 0.000 0.479 474 Q N 1.107 121.006 119.800 0.166 0.000 2.700 474 Q HA 0.393 4.732 4.340 -0.003 0.000 0.249 474 Q C -0.129 175.931 176.000 0.099 0.000 1.033 474 Q CA -0.003 55.869 55.803 0.114 0.000 0.804 474 Q CB 1.546 30.350 28.738 0.111 0.000 1.164 474 Q HN 0.360 nan 8.270 nan 0.000 0.500 475 S N 1.248 116.962 115.700 0.024 0.000 2.571 475 S HA 0.223 4.691 4.470 -0.003 0.000 0.297 475 S C 1.344 175.918 174.600 -0.042 0.000 1.234 475 S CA 1.105 59.266 58.200 -0.064 0.000 1.120 475 S CB -0.280 62.853 63.200 -0.111 0.000 0.923 475 S HN 0.974 nan 8.310 nan 0.000 0.504 476 G N 3.873 112.652 108.800 -0.036 0.000 2.166 476 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.260 476 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.260 476 G C -0.141 174.848 174.900 0.149 0.000 0.986 476 G CA 0.396 45.473 45.100 -0.039 0.000 0.683 476 G HN 0.841 nan 8.290 nan 0.000 0.527 477 D N -0.448 120.082 120.400 0.217 0.000 2.168 477 D HA 0.493 5.131 4.640 -0.003 0.000 0.246 477 D C 1.082 177.558 176.300 0.293 0.000 1.050 477 D CA -0.688 53.429 54.000 0.196 0.000 0.857 477 D CB 1.421 42.293 40.800 0.119 0.000 1.169 477 D HN -0.049 nan 8.370 nan 0.000 0.453 478 L N 3.378 124.728 121.223 0.211 0.000 2.388 478 L HA 0.075 4.413 4.340 -0.003 0.000 0.209 478 L C 1.960 178.837 176.870 0.012 0.000 1.061 478 L CA 0.939 55.866 54.840 0.145 0.000 0.834 478 L CB -0.156 41.984 42.059 0.136 0.000 1.029 478 L HN 0.399 nan 8.230 nan 0.000 0.473 479 E N -1.642 118.568 120.200 0.016 0.000 2.250 479 E HA -0.013 4.335 4.350 -0.003 0.000 0.192 479 E C 1.940 178.516 176.600 -0.039 0.000 0.986 479 E CA 0.999 57.385 56.400 -0.024 0.000 0.849 479 E CB -0.514 29.181 29.700 -0.007 0.000 0.797 479 E HN 0.194 nan 8.360 nan 0.000 0.482 480 T N 0.554 115.097 114.554 -0.018 0.000 2.857 480 T HA -0.010 4.339 4.350 -0.003 0.000 0.266 480 T C 1.947 176.600 174.700 -0.080 0.000 1.048 480 T CA 1.114 63.195 62.100 -0.031 0.000 1.139 480 T CB -0.222 68.645 68.868 -0.002 0.000 0.874 480 T HN 0.285 nan 8.240 nan 0.000 0.455 481 A N 1.300 124.071 122.820 -0.082 0.000 1.969 481 A HA -0.072 4.246 4.320 -0.003 0.000 0.218 481 A C 2.166 179.548 177.584 -0.337 0.000 1.169 481 A CA 1.684 53.600 52.037 -0.203 0.000 0.635 481 A CB -0.444 18.523 19.000 -0.055 0.000 0.810 481 A HN 0.596 nan 8.150 nan 0.000 0.445 482 E N -0.101 119.945 120.200 -0.257 0.000 2.072 482 E HA -0.168 4.181 4.350 -0.003 0.000 0.190 482 E C 2.035 178.528 176.600 -0.179 0.000 0.982 482 E CA 1.105 57.346 56.400 -0.264 0.000 0.803 482 E CB -0.142 29.435 29.700 -0.205 0.000 0.755 482 E HN 0.547 nan 8.360 nan 0.000 0.453 483 K N 0.398 120.721 120.400 -0.128 0.000 2.000 483 K HA -0.208 4.110 4.320 -0.003 0.000 0.218 483 K C 2.275 178.829 176.600 -0.076 0.000 1.053 483 K CA 2.124 58.362 56.287 -0.082 0.000 0.946 483 K CB -0.440 32.023 32.500 -0.062 0.000 0.723 483 K HN 0.250 nan 8.250 nan 0.000 0.446 484 V N 0.437 120.287 119.914 -0.106 0.000 2.515 484 V HA -0.158 3.960 4.120 -0.003 0.000 0.250 484 V C 2.074 178.158 176.094 -0.016 0.000 1.058 484 V CA 1.523 63.781 62.300 -0.071 0.000 1.064 484 V CB -0.385 31.384 31.823 -0.090 0.000 0.675 484 V HN 0.347 nan 8.190 nan 0.000 0.461 485 L N 1.318 122.487 121.223 -0.090 0.000 2.017 485 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 485 L C 2.557 179.497 176.870 0.116 0.000 1.073 485 L CA 2.750 57.658 54.840 0.113 0.000 0.745 485 L CB -1.075 40.967 42.059 -0.027 0.000 0.894 485 L HN 0.625 nan 8.230 nan 0.000 0.432 486 E N -0.310 119.903 120.200 0.021 0.000 2.152 486 E HA -0.269 4.079 4.350 -0.003 0.000 0.192 486 E C 2.053 178.686 176.600 0.055 0.000 0.983 486 E CA 1.232 57.656 56.400 0.040 0.000 0.818 486 E CB -0.046 29.652 29.700 -0.003 0.000 0.758 486 E HN 0.669 nan 8.360 nan 0.000 0.467 487 K N -0.042 120.381 120.400 0.037 0.000 2.365 487 K HA -0.050 4.268 4.320 -0.003 0.000 0.197 487 K C 1.898 178.522 176.600 0.041 0.000 1.042 487 K CA 1.017 57.321 56.287 0.028 0.000 0.987 487 K CB 0.286 32.790 32.500 0.007 0.000 0.779 487 K HN -0.085 nan 8.250 nan 0.000 0.484 488 E N 1.352 121.606 120.200 0.091 0.000 2.086 488 E HA 0.032 4.380 4.350 -0.003 0.000 0.190 488 E C 1.792 178.502 176.600 0.182 0.000 0.975 488 E CA 0.887 57.357 56.400 0.115 0.000 0.813 488 E CB -0.254 29.590 29.700 0.241 0.000 0.768 488 E HN 0.369 nan 8.360 nan 0.000 0.457 489 L N 0.137 121.503 121.223 0.239 0.000 2.012 489 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 489 L C 2.544 179.531 176.870 0.196 0.000 1.073 489 L CA 1.077 56.078 54.840 0.268 0.000 0.748 489 L CB -0.457 41.719 42.059 0.196 0.000 0.891 489 L HN 0.201 nan 8.230 nan 0.000 0.431 490 L N -0.652 120.638 121.223 0.111 0.000 2.042 490 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 490 L C 2.888 179.772 176.870 0.023 0.000 1.076 490 L CA 1.187 56.064 54.840 0.062 0.000 0.749 490 L CB -0.781 41.301 42.059 0.038 0.000 0.893 490 L HN 0.273 nan 8.230 nan 0.000 0.432 491 A N -0.292 122.516 122.820 -0.020 0.000 1.892 491 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 491 A C 1.909 179.406 177.584 -0.145 0.000 1.188 491 A CA 1.850 53.808 52.037 -0.132 0.000 0.631 491 A CB -1.148 17.714 19.000 -0.230 0.000 0.822 491 A HN 0.555 nan 8.150 nan 0.000 0.447 492 W N -0.379 120.901 121.300 -0.034 0.000 2.465 492 W HA -0.083 4.575 4.660 -0.003 0.000 0.268 492 W C 2.583 179.037 176.519 -0.108 0.000 1.242 492 W CA 1.155 58.461 57.345 -0.065 0.000 1.248 492 W CB -0.018 29.416 29.460 -0.043 0.000 1.118 492 W HN 0.510 nan 8.180 nan 0.000 0.587 493 Q N 0.623 120.494 119.800 0.118 0.000 1.994 493 Q HA -0.235 4.104 4.340 -0.003 0.000 0.198 493 Q C 2.406 178.255 176.000 -0.252 0.000 0.976 493 Q CA 1.482 57.282 55.803 -0.005 0.000 0.828 493 Q CB -0.416 28.346 28.738 0.039 0.000 0.894 493 Q HN 0.106 nan 8.270 nan 0.000 0.432 494 E N 1.028 121.105 120.200 -0.205 0.000 2.049 494 E HA -0.269 4.079 4.350 -0.003 0.000 0.198 494 E C 1.895 178.199 176.600 -0.493 0.000 1.007 494 E CA 1.532 57.755 56.400 -0.295 0.000 0.809 494 E CB -0.121 29.523 29.700 -0.094 0.000 0.749 494 E HN 0.224 nan 8.360 nan 0.000 0.450 495 K N 0.007 120.253 120.400 -0.257 0.000 1.978 495 K HA -0.132 4.186 4.320 -0.003 0.000 0.214 495 K C 2.391 178.911 176.600 -0.132 0.000 1.049 495 K CA 1.760 57.952 56.287 -0.157 0.000 0.939 495 K CB -0.134 32.293 32.500 -0.121 0.000 0.721 495 K HN 0.180 nan 8.250 nan 0.000 0.441 496 L N -1.334 119.851 121.223 -0.065 0.000 2.513 496 L HA 0.107 4.445 4.340 -0.003 0.000 0.222 496 L C 0.005 176.921 176.870 0.077 0.000 1.096 496 L CA 0.177 55.044 54.840 0.044 0.000 0.857 496 L CB -0.228 41.907 42.059 0.125 0.000 1.026 496 L HN 0.412 nan 8.230 nan 0.000 0.469 497 H N 0.235 119.360 119.070 0.091 0.000 2.776 497 H HA -0.219 4.335 4.556 -0.003 0.000 0.300 497 H C 0.380 175.746 175.328 0.063 0.000 1.161 497 H CA 0.689 56.778 56.048 0.070 0.000 1.147 497 H CB -1.493 28.302 29.762 0.055 0.000 1.366 497 H HN 0.585 nan 8.280 nan 0.000 0.397 498 Q N -0.914 118.962 119.800 0.126 0.000 2.286 498 Q HA 0.639 4.977 4.340 -0.003 0.000 0.250 498 Q C -2.862 173.176 176.000 0.064 0.000 1.021 498 Q CA -2.497 53.364 55.803 0.096 0.000 0.930 498 Q CB 1.596 30.381 28.738 0.078 0.000 1.266 498 Q HN -0.022 nan 8.270 nan 0.000 0.491 499 P HA 0.212 nan 4.420 nan 0.000 0.275 499 P C -0.962 176.306 177.300 -0.054 0.000 1.228 499 P CA -0.002 63.121 63.100 0.040 0.000 0.786 499 P CB 0.490 32.254 31.700 0.106 0.000 0.927 500 I N 2.827 123.340 120.570 -0.096 0.000 2.406 500 I HA 0.402 4.570 4.170 -0.003 0.000 0.290 500 I C -0.001 175.947 176.117 -0.280 0.000 0.999 500 I CA -0.502 60.682 61.300 -0.194 0.000 1.124 500 I CB 1.286 39.190 38.000 -0.160 0.000 1.289 500 I HN 0.087 nan 8.210 nan 0.000 0.441 501 I N 6.902 127.254 120.570 -0.362 0.000 2.362 501 I HA 0.374 4.542 4.170 -0.003 0.000 0.289 501 I C -0.280 175.597 176.117 -0.400 0.000 0.994 501 I CA -0.627 60.401 61.300 -0.454 0.000 1.158 501 I CB 1.816 39.464 38.000 -0.586 0.000 1.315 501 I HN 0.421 nan 8.210 nan 0.000 0.451 502 I N 5.944 126.253 120.570 -0.435 0.000 2.347 502 I HA 0.009 4.177 4.170 -0.003 0.000 0.294 502 I C 1.530 177.576 176.117 -0.118 0.000 1.090 502 I CA 0.174 61.311 61.300 -0.271 0.000 1.314 502 I CB 1.030 38.834 38.000 -0.327 0.000 1.423 502 I HN 0.678 nan 8.210 nan 0.000 0.503 503 T N 1.214 115.701 114.554 -0.111 0.000 3.067 503 T HA 0.189 4.537 4.350 -0.003 0.000 0.257 503 T C 0.591 175.328 174.700 0.061 0.000 1.105 503 T CA 0.272 62.325 62.100 -0.078 0.000 1.104 503 T CB 0.054 68.807 68.868 -0.192 0.000 0.925 503 T HN 0.517 nan 8.240 nan 0.000 0.498 504 E N 0.513 120.788 120.200 0.125 0.000 2.274 504 E HA 0.475 4.823 4.350 -0.003 0.000 0.269 504 E C -1.958 174.877 176.600 0.392 0.000 0.891 504 E CA -1.073 55.467 56.400 0.233 0.000 0.784 504 E CB 1.913 31.576 29.700 -0.061 0.000 1.225 504 E HN 0.619 nan 8.360 nan 0.000 0.412 505 Y N 0.696 121.143 120.300 0.244 0.000 2.323 505 Y HA 0.780 5.328 4.550 -0.003 0.000 0.322 505 Y C -0.314 175.600 175.900 0.024 0.000 1.133 505 Y CA -0.724 57.365 58.100 -0.017 0.000 1.093 505 Y CB 1.451 39.665 38.460 -0.410 0.000 1.203 505 Y HN 0.572 nan 8.280 nan 0.000 0.427 506 G N 1.360 110.098 108.800 -0.104 0.000 2.340 506 G HA2 0.538 4.496 3.960 -0.003 0.000 0.299 506 G HA3 0.538 4.496 3.960 -0.003 0.000 0.299 506 G C -1.885 172.521 174.900 -0.823 0.000 1.291 506 G CA -0.270 44.675 45.100 -0.258 0.000 0.841 506 G HN 1.508 nan 8.290 nan 0.000 0.500 507 V N -2.174 117.247 119.914 -0.822 0.000 3.007 507 V HA 0.788 4.906 4.120 -0.003 0.000 0.311 507 V C -1.239 174.125 176.094 -1.217 0.000 1.120 507 V CA -1.124 60.345 62.300 -1.384 0.000 0.980 507 V CB 2.012 33.075 31.823 -1.265 0.000 1.033 507 V HN 0.612 nan 8.190 nan 0.000 0.429 508 D N 1.910 121.184 120.400 -1.876 0.000 2.382 508 D HA 0.544 5.183 4.640 -0.003 0.000 0.245 508 D C -0.059 175.637 176.300 -1.006 0.000 1.120 508 D CA 0.535 53.860 54.000 -1.125 0.000 0.890 508 D CB 1.280 41.538 40.800 -0.903 0.000 1.201 508 D HN 0.841 nan 8.370 nan 0.000 0.433 509 T N 2.171 116.474 114.554 -0.419 0.000 3.031 509 T HA 0.233 4.581 4.350 -0.003 0.000 0.305 509 T C -0.152 174.589 174.700 0.069 0.000 0.985 509 T CA -0.645 61.358 62.100 -0.161 0.000 1.008 509 T CB 1.102 69.861 68.868 -0.182 0.000 1.005 509 T HN 0.106 nan 8.240 nan 0.000 0.444 510 L N 3.118 124.530 121.223 0.315 0.000 2.483 510 L HA 0.482 4.820 4.340 -0.003 0.000 0.275 510 L C 1.605 178.501 176.870 0.043 0.000 1.220 510 L CA 0.566 55.525 54.840 0.198 0.000 0.833 510 L CB 0.364 42.536 42.059 0.187 0.000 1.102 510 L HN 0.804 nan 8.230 nan 0.000 0.490 511 A N 3.182 126.004 122.820 0.005 0.000 1.858 511 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 511 A C 1.491 179.029 177.584 -0.077 0.000 1.190 511 A CA 1.468 53.486 52.037 -0.033 0.000 0.617 511 A CB -1.131 17.857 19.000 -0.020 0.000 0.827 511 A HN 0.892 nan 8.150 nan 0.000 0.443 512 G N -1.367 107.382 108.800 -0.084 0.000 3.605 512 G HA2 0.426 4.384 3.960 -0.003 0.000 0.277 512 G HA3 0.426 4.384 3.960 -0.003 0.000 0.277 512 G C -0.114 174.578 174.900 -0.347 0.000 1.093 512 G CA -0.188 44.811 45.100 -0.169 0.000 0.821 512 G HN 0.331 nan 8.290 nan 0.000 0.532 513 L N 1.684 122.740 121.223 -0.278 0.000 2.282 513 L HA 0.500 4.838 4.340 -0.003 0.000 0.287 513 L C -0.697 176.053 176.870 -0.201 0.000 1.075 513 L CA -1.228 53.526 54.840 -0.144 0.000 0.839 513 L CB -0.445 41.619 42.059 0.007 0.000 1.219 513 L HN 0.197 nan 8.230 nan 0.000 0.434 514 H N 2.097 121.210 119.070 0.071 0.000 2.463 514 H HA 0.803 5.358 4.556 -0.003 0.000 0.332 514 H C -0.167 175.202 175.328 0.068 0.000 1.127 514 H CA -0.546 55.541 56.048 0.065 0.000 1.238 514 H CB 1.533 31.319 29.762 0.041 0.000 1.478 514 H HN 0.592 nan 8.280 nan 0.000 0.499 518 T N 0.141 114.805 114.554 0.182 0.000 2.761 518 T HA 0.421 4.769 4.350 -0.003 0.000 0.287 518 T C -0.370 174.404 174.700 0.124 0.000 0.931 518 T CA -0.063 62.161 62.100 0.207 0.000 1.164 518 T CB 0.469 69.508 68.868 0.285 0.000 0.876 518 T HN 0.531 nan 8.240 nan 0.000 0.534 522 S N -1.065 114.802 115.700 0.278 0.000 2.532 522 S HA 0.422 4.890 4.470 -0.003 0.000 0.301 522 S C 0.841 175.514 174.600 0.121 0.000 1.083 522 S CA -0.448 57.855 58.200 0.171 0.000 1.025 522 S CB 2.614 65.922 63.200 0.180 0.000 1.056 522 S HN 0.150 nan 8.310 nan 0.000 0.494 523 E N 1.543 121.753 120.200 0.016 0.000 2.070 523 E HA -0.229 4.119 4.350 -0.003 0.000 0.197 523 E C 1.325 177.970 176.600 0.075 0.000 1.004 523 E CA 1.741 58.145 56.400 0.007 0.000 0.805 523 E CB -0.244 29.434 29.700 -0.036 0.000 0.744 523 E HN 0.778 nan 8.360 nan 0.000 0.451 524 E N 0.222 120.499 120.200 0.128 0.000 2.130 524 E HA -0.218 4.131 4.350 -0.003 0.000 0.196 524 E C 1.694 178.393 176.600 0.165 0.000 0.998 524 E CA 1.090 57.574 56.400 0.141 0.000 0.806 524 E CB -0.342 29.448 29.700 0.150 0.000 0.738 524 E HN 0.344 nan 8.360 nan 0.000 0.459 525 Y N 1.117 121.454 120.300 0.063 0.000 2.153 525 Y HA -0.185 4.364 4.550 -0.003 0.000 0.289 525 Y C 2.398 178.335 175.900 0.061 0.000 1.127 525 Y CA 1.960 60.106 58.100 0.076 0.000 1.131 525 Y CB -0.571 37.935 38.460 0.077 0.000 0.995 525 Y HN 0.029 nan 8.280 nan 0.000 0.505 526 Q N -0.504 119.240 119.800 -0.093 0.000 2.082 526 Q HA -0.312 4.026 4.340 -0.003 0.000 0.211 526 Q C 2.328 178.225 176.000 -0.172 0.000 1.002 526 Q CA 2.900 58.570 55.803 -0.223 0.000 0.868 526 Q CB -0.556 28.082 28.738 -0.168 0.000 0.931 526 Q HN 0.634 nan 8.270 nan 0.000 0.414 527 C N -0.325 118.921 119.300 -0.090 0.000 2.413 527 C HA -0.148 4.310 4.460 -0.003 0.000 0.276 527 C C 2.820 177.757 174.990 -0.088 0.000 1.248 527 C CA 0.809 59.783 59.018 -0.074 0.000 1.742 527 C CB -1.492 26.236 27.740 -0.020 0.000 2.017 527 C HN 0.704 nan 8.230 nan 0.000 0.481 528 A N -0.435 122.347 122.820 -0.063 0.000 1.898 528 A HA -0.197 4.121 4.320 -0.003 0.000 0.216 528 A C 2.156 179.688 177.584 -0.087 0.000 1.181 528 A CA 1.332 53.344 52.037 -0.042 0.000 0.620 528 A CB -0.943 18.092 19.000 0.058 0.000 0.819 528 A HN 0.840 nan 8.150 nan 0.000 0.442 529 W N 0.174 121.240 121.300 -0.390 0.000 2.358 529 W HA -0.166 4.492 4.660 -0.003 0.000 0.303 529 W C 1.496 177.925 176.519 -0.151 0.000 1.208 529 W CA 1.597 58.746 57.345 -0.326 0.000 1.274 529 W CB -0.295 28.797 29.460 -0.614 0.000 1.138 529 W HN 0.296 nan 8.180 nan 0.000 0.515 530 L N 1.175 122.321 121.223 -0.128 0.000 2.046 530 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 530 L C 0.951 177.424 176.870 -0.662 0.000 1.077 530 L CA 1.729 56.387 54.840 -0.302 0.000 0.747 530 L CB -1.513 40.391 42.059 -0.258 0.000 0.896 530 L HN -0.239 nan 8.230 nan 0.000 0.432 534 H N 0.512 119.186 119.070 -0.660 0.000 2.321 534 H HA -0.218 4.336 4.556 -0.003 0.000 0.295 534 H C 1.977 177.144 175.328 -0.267 0.000 1.102 534 H CA 1.669 57.442 56.048 -0.459 0.000 1.266 534 H CB -0.050 29.608 29.762 -0.173 0.000 1.363 534 H HN 0.181 nan 8.280 nan 0.000 0.492 535 R N 0.179 120.613 120.500 -0.111 0.000 2.133 535 R HA -0.193 4.145 4.340 -0.003 0.000 0.245 535 R C 2.598 178.852 176.300 -0.076 0.000 1.137 535 R CA 1.985 58.030 56.100 -0.091 0.000 0.947 535 R CB -0.564 29.661 30.300 -0.124 0.000 0.865 535 R HN 0.279 nan 8.270 nan 0.000 0.437 536 V N -0.050 119.777 119.914 -0.145 0.000 2.591 536 V HA -0.104 4.014 4.120 -0.003 0.000 0.249 536 V C 1.754 177.929 176.094 0.135 0.000 1.053 536 V CA 1.258 63.530 62.300 -0.045 0.000 1.068 536 V CB -0.367 31.394 31.823 -0.103 0.000 0.689 536 V HN 0.337 nan 8.190 nan 0.000 0.462 537 F N 0.608 120.559 119.950 0.001 0.000 2.025 537 F HA -0.239 4.287 4.527 -0.003 0.000 0.297 537 F C 2.395 178.215 175.800 0.033 0.000 1.132 537 F CA 1.651 59.672 58.000 0.034 0.000 1.191 537 F CB -0.574 38.466 39.000 0.067 0.000 0.963 537 F HN 0.212 nan 8.300 nan 0.000 0.481 538 D N -0.010 120.534 120.400 0.240 0.000 2.362 538 D HA -0.185 4.453 4.640 -0.003 0.000 0.215 538 D C 1.720 178.057 176.300 0.062 0.000 0.978 538 D CA 1.096 55.154 54.000 0.096 0.000 0.921 538 D CB -0.306 40.519 40.800 0.042 0.000 0.895 538 D HN 0.474 nan 8.370 nan 0.000 0.494 539 R N -0.888 119.656 120.500 0.073 0.000 2.508 539 R HA 0.254 4.592 4.340 -0.003 0.000 0.300 539 R C -0.491 175.845 176.300 0.061 0.000 0.970 539 R CA -0.147 55.982 56.100 0.048 0.000 1.102 539 R CB 0.542 30.857 30.300 0.026 0.000 1.246 539 R HN -0.151 nan 8.270 nan 0.000 0.539 540 V N 2.689 122.657 119.914 0.089 0.000 2.326 540 V HA 0.105 4.223 4.120 -0.003 0.000 0.281 540 V C 1.144 177.287 176.094 0.081 0.000 1.015 540 V CA -0.274 62.077 62.300 0.085 0.000 0.823 540 V CB 1.512 33.397 31.823 0.103 0.000 1.009 540 V HN 0.466 nan 8.190 nan 0.000 0.436 541 S N 4.618 120.359 115.700 0.068 0.000 2.372 541 S HA -0.251 4.217 4.470 -0.003 0.000 0.227 541 S C 1.927 176.572 174.600 0.075 0.000 1.044 541 S CA 1.508 59.749 58.200 0.069 0.000 1.050 541 S CB -0.356 62.882 63.200 0.064 0.000 0.901 541 S HN 1.000 nan 8.310 nan 0.000 0.447 542 A N 1.076 123.937 122.820 0.069 0.000 2.216 542 A HA 0.300 4.618 4.320 -0.003 0.000 0.214 542 A C 0.994 178.589 177.584 0.019 0.000 1.160 542 A CA 0.481 52.552 52.037 0.058 0.000 0.725 542 A CB -0.684 18.353 19.000 0.061 0.000 0.784 542 A HN 0.426 nan 8.150 nan 0.000 0.472 543 V N 1.732 121.655 119.914 0.015 0.000 2.381 543 V HA 0.099 4.217 4.120 -0.003 0.000 0.257 543 V C 1.104 177.198 176.094 -0.000 0.000 1.057 543 V CA 0.569 62.828 62.300 -0.069 0.000 1.013 543 V CB 0.590 32.341 31.823 -0.119 0.000 1.069 543 V HN 0.456 nan 8.190 nan 0.000 0.484 544 V N 2.052 121.898 119.914 -0.114 0.000 3.177 544 V HA 0.810 4.928 4.120 -0.003 0.000 0.342 544 V C 0.627 176.373 176.094 -0.580 0.000 1.379 544 V CA 0.387 62.627 62.300 -0.100 0.000 1.191 544 V CB -0.096 31.761 31.823 0.057 0.000 1.167 544 V HN 0.888 nan 8.190 nan 0.000 0.471 545 G N 0.688 108.977 108.800 -0.852 0.000 2.429 545 G HA2 0.498 4.456 3.960 -0.003 0.000 0.300 545 G HA3 0.498 4.456 3.960 -0.003 0.000 0.300 545 G C -1.524 172.953 174.900 -0.706 0.000 1.598 545 G CA -0.337 44.152 45.100 -1.018 0.000 0.863 545 G HN 0.570 nan 8.290 nan 0.000 0.614 546 E N 0.695 120.612 120.200 -0.473 0.000 2.241 546 E HA 0.572 4.920 4.350 -0.003 0.000 0.263 546 E C -1.160 175.537 176.600 0.162 0.000 0.882 546 E CA -0.901 55.455 56.400 -0.074 0.000 0.769 546 E CB 2.468 32.338 29.700 0.283 0.000 1.185 546 E HN 0.395 nan 8.360 nan 0.000 0.415 547 Q N 2.284 122.250 119.800 0.276 0.000 2.320 547 Q HA 0.313 4.652 4.340 -0.003 0.000 0.268 547 Q C -0.819 175.357 176.000 0.293 0.000 1.023 547 Q CA -0.806 55.107 55.803 0.183 0.000 0.744 547 Q CB 2.725 31.486 28.738 0.037 0.000 1.246 547 Q HN 0.449 nan 8.270 nan 0.000 0.462 548 V N 2.583 122.576 119.914 0.132 0.000 2.686 548 V HA 0.061 4.179 4.120 -0.003 0.000 0.295 548 V C -0.132 176.099 176.094 0.229 0.000 1.055 548 V CA -0.091 62.108 62.300 -0.168 0.000 1.050 548 V CB 0.736 32.463 31.823 -0.160 0.000 0.984 548 V HN 0.806 nan 8.190 nan 0.000 0.482 549 W N 7.226 128.528 121.300 0.003 0.000 1.828 549 W HA 0.391 5.049 4.660 -0.003 0.000 0.369 549 W C -0.187 176.475 176.519 0.238 0.000 0.764 549 W CA -0.274 57.177 57.345 0.177 0.000 1.660 549 W CB 0.135 29.729 29.460 0.223 0.000 1.843 549 W HN 0.685 nan 8.180 nan 0.000 0.286 550 N N 2.429 121.082 118.700 -0.078 0.000 4.451 550 N HA -0.085 4.653 4.740 -0.003 0.000 0.195 550 N C -0.265 175.202 175.510 -0.071 0.000 1.087 550 N CA -0.522 52.343 53.050 -0.308 0.000 1.025 550 N CB -0.094 37.934 38.487 -0.766 0.000 1.603 550 N HN 0.104 nan 8.380 nan 0.000 0.631 551 F N 2.345 122.134 119.950 -0.268 0.000 2.046 551 F HA 0.260 4.786 4.527 -0.003 0.000 0.297 551 F C 0.794 176.463 175.800 -0.219 0.000 1.123 551 F CA 2.055 59.726 58.000 -0.550 0.000 1.199 551 F CB -0.019 38.704 39.000 -0.461 0.000 0.972 551 F HN 0.581 nan 8.300 nan 0.000 0.474 552 A N -0.516 122.260 122.820 -0.074 0.000 2.572 552 A HA 0.425 4.743 4.320 -0.003 0.000 0.295 552 A C -1.367 176.237 177.584 0.033 0.000 1.072 552 A CA -0.830 51.164 52.037 -0.072 0.000 0.691 552 A CB 0.434 19.430 19.000 -0.006 0.000 1.291 552 A HN 0.104 nan 8.150 nan 0.000 0.404 553 D N 1.687 122.057 120.400 -0.050 0.000 2.586 553 D HA 0.360 4.998 4.640 -0.003 0.000 0.234 553 D C -0.354 175.935 176.300 -0.018 0.000 1.132 553 D CA 1.420 55.345 54.000 -0.124 0.000 0.860 553 D CB -0.228 40.496 40.800 -0.126 0.000 1.159 553 D HN 0.406 nan 8.370 nan 0.000 0.490 554 F N -0.634 119.312 119.950 -0.007 0.000 2.577 554 F HA 0.715 5.241 4.527 -0.003 0.000 0.318 554 F C -0.041 175.811 175.800 0.086 0.000 1.065 554 F CA -1.804 56.215 58.000 0.031 0.000 0.929 554 F CB 0.740 39.744 39.000 0.006 0.000 1.237 554 F HN 0.285 nan 8.300 nan 0.000 0.468 555 A N 1.631 124.618 122.820 0.279 0.000 2.483 555 A HA 0.534 4.853 4.320 -0.003 0.000 0.238 555 A C 0.305 178.099 177.584 0.349 0.000 1.070 555 A CA 0.483 52.651 52.037 0.218 0.000 0.770 555 A CB -0.423 18.703 19.000 0.210 0.000 1.008 555 A HN 1.059 nan 8.150 nan 0.000 0.497 556 T N -0.333 114.361 114.554 0.235 0.000 2.927 556 T HA 0.649 4.997 4.350 -0.003 0.000 0.286 556 T C 0.542 175.434 174.700 0.319 0.000 1.040 556 T CA -0.001 62.287 62.100 0.313 0.000 1.010 556 T CB 1.129 70.121 68.868 0.207 0.000 1.177 556 T HN 0.938 nan 8.240 nan 0.000 0.546 557 S N -0.531 115.323 115.700 0.256 0.000 2.634 557 S HA 0.202 4.670 4.470 -0.003 0.000 0.254 557 S C 0.259 174.905 174.600 0.077 0.000 1.299 557 S CA -0.254 58.024 58.200 0.130 0.000 0.974 557 S CB -0.050 63.024 63.200 -0.211 0.000 1.001 557 S HN 0.722 nan 8.310 nan 0.000 0.584 558 Q N -0.378 119.418 119.800 -0.007 0.000 2.392 558 Q HA 0.566 4.904 4.340 -0.003 0.000 0.262 558 Q C 0.281 176.275 176.000 -0.011 0.000 1.003 558 Q CA 1.317 57.118 55.803 -0.003 0.000 0.888 558 Q CB 0.955 29.684 28.738 -0.014 0.000 1.260 558 Q HN 0.974 nan 8.270 nan 0.000 0.435 559 G N 0.514 109.327 108.800 0.022 0.000 2.361 559 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.305 559 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.305 559 G C -0.078 174.857 174.900 0.059 0.000 1.367 559 G CA -0.689 44.432 45.100 0.036 0.000 0.951 559 G HN 0.547 nan 8.290 nan 0.000 0.615 560 I N 0.351 120.960 120.570 0.066 0.000 2.193 560 I HA -0.019 4.149 4.170 -0.003 0.000 0.240 560 I C 2.746 178.938 176.117 0.125 0.000 1.084 560 I CA 0.671 62.014 61.300 0.071 0.000 1.365 560 I CB -0.229 37.803 38.000 0.054 0.000 1.064 560 I HN 0.402 nan 8.210 nan 0.000 0.410 561 L N 0.566 121.895 121.223 0.177 0.000 2.357 561 L HA -0.191 4.147 4.340 -0.003 0.000 0.220 561 L C 0.716 177.764 176.870 0.297 0.000 1.123 561 L CA 0.998 56.013 54.840 0.291 0.000 0.782 561 L CB -0.672 41.598 42.059 0.351 0.000 0.910 561 L HN 0.193 nan 8.230 nan 0.000 0.442 562 R N 0.028 120.645 120.500 0.195 0.000 2.608 562 R HA 0.205 4.543 4.340 -0.003 0.000 0.277 562 R C -0.487 175.882 176.300 0.115 0.000 1.341 562 R CA -0.190 56.004 56.100 0.156 0.000 1.199 562 R CB 0.196 30.567 30.300 0.119 0.000 1.156 562 R HN -0.113 nan 8.270 nan 0.000 0.558 563 V N 1.852 121.849 119.914 0.138 0.000 2.617 563 V HA 0.090 4.208 4.120 -0.003 0.000 0.304 563 V C 1.452 177.577 176.094 0.052 0.000 1.040 563 V CA -0.390 61.958 62.300 0.081 0.000 1.149 563 V CB 0.405 32.295 31.823 0.111 0.000 0.914 563 V HN 0.829 nan 8.190 nan 0.000 0.487 564 G N 3.561 112.376 108.800 0.025 0.000 2.115 564 G HA2 0.333 4.292 3.960 -0.003 0.000 0.244 564 G HA3 0.333 4.292 3.960 -0.003 0.000 0.244 564 G C 1.007 175.906 174.900 -0.000 0.000 1.105 564 G CA 0.181 45.287 45.100 0.011 0.000 0.893 564 G HN 2.187 nan 8.290 nan 0.000 0.443 565 G N 2.040 110.836 108.800 -0.008 0.000 2.370 565 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.293 565 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.293 565 G C 0.455 175.286 174.900 -0.115 0.000 0.992 565 G CA 0.266 45.335 45.100 -0.051 0.000 1.247 565 G HN 1.057 nan 8.290 nan 0.000 0.505 566 N N -0.023 118.615 118.700 -0.103 0.000 2.225 566 N HA 0.020 4.758 4.740 -0.003 0.000 0.257 566 N C 0.914 176.298 175.510 -0.210 0.000 1.252 566 N CA 0.337 53.344 53.050 -0.073 0.000 0.833 566 N CB 0.448 38.940 38.487 0.008 0.000 1.068 566 N HN 0.272 nan 8.380 nan 0.000 0.468 567 K N 3.443 123.800 120.400 -0.072 0.000 3.001 567 K HA 0.091 4.409 4.320 -0.003 0.000 0.257 567 K C 0.371 176.863 176.600 -0.181 0.000 1.290 567 K CA -0.084 56.137 56.287 -0.110 0.000 1.252 567 K CB 0.069 32.577 32.500 0.013 0.000 1.656 567 K HN 0.422 nan 8.250 nan 0.000 0.351 568 K N 0.097 120.351 120.400 -0.244 0.000 2.525 568 K HA 0.019 4.338 4.320 -0.003 0.000 0.192 568 K C 0.950 177.435 176.600 -0.191 0.000 1.029 568 K CA 0.066 56.248 56.287 -0.175 0.000 1.029 568 K CB 0.350 32.767 32.500 -0.138 0.000 0.814 568 K HN 0.317 nan 8.250 nan 0.000 0.503 569 G N 0.477 109.161 108.800 -0.194 0.000 2.462 569 G HA2 0.365 4.323 3.960 -0.003 0.000 0.319 569 G HA3 0.365 4.323 3.960 -0.003 0.000 0.319 569 G C 0.624 175.389 174.900 -0.225 0.000 1.171 569 G CA -0.657 44.328 45.100 -0.190 0.000 0.920 569 G HN -0.075 nan 8.290 nan 0.000 0.499 570 I N -0.774 119.623 120.570 -0.288 0.000 2.494 570 I HA 0.217 4.385 4.170 -0.003 0.000 0.250 570 I C 0.190 175.905 176.117 -0.669 0.000 1.112 570 I CA 0.424 61.459 61.300 -0.441 0.000 1.438 570 I CB -0.035 37.728 38.000 -0.395 0.000 1.111 570 I HN 0.228 nan 8.210 nan 0.000 0.431 571 F N 0.309 120.003 119.950 -0.427 0.000 2.432 571 F HA 0.342 4.867 4.527 -0.003 0.000 0.329 571 F C 1.107 176.738 175.800 -0.282 0.000 1.076 571 F CA -1.187 56.568 58.000 -0.409 0.000 1.018 571 F CB 0.676 39.271 39.000 -0.675 0.000 1.201 571 F HN -0.150 nan 8.300 nan 0.000 0.489 572 T N -1.482 113.073 114.554 0.002 0.000 2.726 572 T HA 0.169 4.517 4.350 -0.003 0.000 0.294 572 T C 1.311 175.992 174.700 -0.032 0.000 1.013 572 T CA -0.626 61.455 62.100 -0.031 0.000 0.996 572 T CB 0.698 69.553 68.868 -0.022 0.000 1.016 572 T HN 0.714 nan 8.240 nan 0.000 0.529 573 R N 0.502 120.981 120.500 -0.035 0.000 2.189 573 R HA -0.094 4.244 4.340 -0.003 0.000 0.223 573 R C 0.962 177.231 176.300 -0.052 0.000 1.092 573 R CA 1.474 57.558 56.100 -0.027 0.000 0.989 573 R CB -0.302 29.987 30.300 -0.019 0.000 0.876 573 R HN 0.850 nan 8.270 nan 0.000 0.457 574 D N -0.495 119.868 120.400 -0.061 0.000 2.460 574 D HA -0.003 4.635 4.640 -0.003 0.000 0.229 574 D C -0.329 175.904 176.300 -0.111 0.000 1.170 574 D CA -0.285 53.660 54.000 -0.092 0.000 0.827 574 D CB 0.122 40.876 40.800 -0.077 0.000 0.973 574 D HN -0.112 nan 8.370 nan 0.000 0.496 575 R N -0.217 120.225 120.500 -0.097 0.000 3.525 575 R HA -0.173 4.165 4.340 -0.003 0.000 0.276 575 R C -0.725 175.564 176.300 -0.019 0.000 1.116 575 R CA 0.398 56.419 56.100 -0.132 0.000 0.745 575 R CB -2.584 27.593 30.300 -0.205 0.000 1.185 575 R HN 0.413 nan 8.270 nan 0.000 0.454 576 K N 0.942 121.385 120.400 0.071 0.000 2.159 576 K HA 0.380 4.698 4.320 -0.003 0.000 0.266 576 K C -2.243 174.460 176.600 0.172 0.000 0.975 576 K CA -1.983 54.374 56.287 0.117 0.000 0.865 576 K CB 1.503 34.030 32.500 0.046 0.000 1.087 576 K HN -0.129 nan 8.250 nan 0.000 0.446 577 P HA 0.067 nan 4.420 nan 0.000 0.276 577 P C -0.966 176.278 177.300 -0.094 0.000 1.253 577 P CA -0.146 62.885 63.100 -0.115 0.000 0.766 577 P CB 0.631 32.209 31.700 -0.204 0.000 0.845 578 K N 1.469 121.744 120.400 -0.208 0.000 2.180 578 K HA 0.072 4.390 4.320 -0.003 0.000 0.251 578 K C 1.766 178.351 176.600 -0.026 0.000 1.014 578 K CA -0.058 56.169 56.287 -0.099 0.000 0.913 578 K CB 0.196 32.606 32.500 -0.149 0.000 1.008 578 K HN 0.432 nan 8.250 nan 0.000 0.490 579 S N 0.834 116.591 115.700 0.094 0.000 2.392 579 S HA -0.269 4.199 4.470 -0.003 0.000 0.232 579 S C 2.018 176.691 174.600 0.122 0.000 1.041 579 S CA 1.423 59.755 58.200 0.220 0.000 1.026 579 S CB -0.534 62.768 63.200 0.171 0.000 0.845 579 S HN 0.680 nan 8.310 nan 0.000 0.465 580 A N 1.407 124.203 122.820 -0.039 0.000 2.186 580 A HA 0.313 4.631 4.320 -0.003 0.000 0.219 580 A C 2.354 179.817 177.584 -0.202 0.000 1.159 580 A CA 1.522 53.491 52.037 -0.114 0.000 0.680 580 A CB -1.193 17.711 19.000 -0.160 0.000 0.787 580 A HN 0.926 nan 8.150 nan 0.000 0.467 581 A N -0.810 121.825 122.820 -0.307 0.000 1.898 581 A HA 0.153 4.471 4.320 -0.003 0.000 0.214 581 A C 1.766 179.144 177.584 -0.344 0.000 1.183 581 A CA 1.184 52.957 52.037 -0.439 0.000 0.622 581 A CB -0.612 17.977 19.000 -0.685 0.000 0.824 581 A HN 0.469 nan 8.150 nan 0.000 0.444 582 F N -0.450 119.514 119.950 0.024 0.000 2.293 582 F HA -0.035 4.490 4.527 -0.003 0.000 0.300 582 F C 1.929 177.678 175.800 -0.086 0.000 1.086 582 F CA 0.903 58.918 58.000 0.025 0.000 1.375 582 F CB -0.546 38.514 39.000 0.100 0.000 1.045 582 F HN 0.240 nan 8.300 nan 0.000 0.516 583 L N 0.158 121.401 121.223 0.033 0.000 2.017 583 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 583 L C 2.031 178.783 176.870 -0.196 0.000 1.073 583 L CA 1.802 56.608 54.840 -0.057 0.000 0.745 583 L CB -0.591 41.430 42.059 -0.063 0.000 0.894 583 L HN 0.115 nan 8.230 nan 0.000 0.432 584 L N -1.014 119.992 121.223 -0.362 0.000 2.156 584 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 584 L C 2.588 179.127 176.870 -0.552 0.000 1.095 584 L CA 1.267 55.660 54.840 -0.745 0.000 0.770 584 L CB -0.579 40.806 42.059 -1.122 0.000 0.914 584 L HN 0.451 nan 8.230 nan 0.000 0.439 585 Q N 0.941 120.508 119.800 -0.389 0.000 2.061 585 Q HA -0.243 4.096 4.340 -0.003 0.000 0.204 585 Q C 2.105 177.995 176.000 -0.184 0.000 0.984 585 Q CA 1.863 57.450 55.803 -0.360 0.000 0.846 585 Q CB 0.099 28.518 28.738 -0.531 0.000 0.902 585 Q HN 0.393 nan 8.270 nan 0.000 0.421 586 K N 0.138 120.461 120.400 -0.128 0.000 1.985 586 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 586 K C 2.348 178.905 176.600 -0.073 0.000 1.047 586 K CA 1.475 57.723 56.287 -0.066 0.000 0.932 586 K CB -0.400 32.081 32.500 -0.031 0.000 0.716 586 K HN 0.209 nan 8.250 nan 0.000 0.439 587 R N 0.486 120.904 120.500 -0.136 0.000 2.097 587 R HA -0.197 4.141 4.340 -0.003 0.000 0.236 587 R C 1.952 178.252 176.300 -0.001 0.000 1.135 587 R CA 2.044 58.067 56.100 -0.129 0.000 0.934 587 R CB -0.244 29.888 30.300 -0.279 0.000 0.846 587 R HN 0.311 nan 8.270 nan 0.000 0.431 588 W N 0.472 121.706 121.300 -0.110 0.000 2.436 588 W HA 0.020 4.679 4.660 -0.002 0.000 0.284 588 W C 2.226 178.685 176.519 -0.100 0.000 1.225 588 W CA 1.583 58.857 57.345 -0.119 0.000 1.271 588 W CB -0.779 28.608 29.460 -0.123 0.000 1.114 588 W HN 0.368 nan 8.180 nan 0.000 0.559 589 T N -3.260 111.369 114.554 0.126 0.000 3.037 589 T HA 0.295 4.643 4.350 -0.003 0.000 0.251 589 T C 1.250 175.980 174.700 0.050 0.000 1.079 589 T CA 0.512 62.655 62.100 0.073 0.000 1.067 589 T CB -0.182 68.703 68.868 0.028 0.000 0.948 589 T HN -0.059 nan 8.240 nan 0.000 0.496 593 F N 2.722 122.660 119.950 -0.020 0.000 2.537 593 F HA 0.225 4.750 4.527 -0.003 0.000 0.402 593 F C 1.824 177.608 175.800 -0.025 0.000 1.005 593 F CA 2.458 60.447 58.000 -0.018 0.000 1.203 593 F CB -0.091 38.909 39.000 0.000 0.000 0.955 593 F HN 0.948 nan 8.300 nan 0.000 0.547 594 G N 3.689 112.155 108.800 -0.558 0.000 2.196 594 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.268 594 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.268 594 G C -0.013 174.771 174.900 -0.194 0.000 0.975 594 G CA 0.478 45.296 45.100 -0.470 0.000 0.648 594 G HN 0.689 nan 8.290 nan 0.000 0.538 595 E N 0.360 120.488 120.200 -0.120 0.000 2.133 595 E HA 0.420 4.768 4.350 -0.003 0.000 0.274 595 E C 0.258 176.715 176.600 -0.237 0.000 0.930 595 E CA -0.825 55.520 56.400 -0.093 0.000 0.770 595 E CB 1.557 31.241 29.700 -0.027 0.000 1.104 595 E HN 0.358 nan 8.360 nan 0.000 0.403 596 K N 3.864 124.105 120.400 -0.266 0.000 2.485 596 K HA 0.076 4.394 4.320 -0.003 0.000 0.277 596 K C -2.217 174.165 176.600 -0.363 0.000 0.990 596 K CA -1.042 54.900 56.287 -0.574 0.000 0.994 596 K CB 0.223 32.575 32.500 -0.248 0.000 0.906 596 K HN 0.134 nan 8.250 nan 0.000 0.488 597 P HA 0.033 nan 4.420 nan 0.000 0.271 597 P C -0.524 176.701 177.300 -0.125 0.000 1.216 597 P CA -0.291 62.687 63.100 -0.203 0.000 0.776 597 P CB 1.037 32.628 31.700 -0.181 0.000 0.881 598 Q N 0.938 120.692 119.800 -0.076 0.000 2.084 598 Q HA -0.075 4.263 4.340 -0.003 0.000 0.202 598 Q C 0.177 176.161 176.000 -0.026 0.000 0.978 598 Q CA 1.569 57.347 55.803 -0.042 0.000 0.844 598 Q CB -0.171 28.550 28.738 -0.028 0.000 0.898 598 Q HN 0.423 nan 8.270 nan 0.000 0.426 599 Q N -1.739 118.045 119.800 -0.026 0.000 2.430 599 Q HA 0.326 4.664 4.340 -0.003 0.000 0.253 599 Q C -0.025 175.963 176.000 -0.019 0.000 0.945 599 Q CA 0.352 56.147 55.803 -0.014 0.000 0.964 599 Q CB 1.653 30.388 28.738 -0.006 0.000 1.460 599 Q HN 0.280 nan 8.270 nan 0.000 0.428 600 G N 1.070 109.860 108.800 -0.016 0.000 2.459 600 G HA2 0.241 4.199 3.960 -0.003 0.000 0.213 600 G HA3 0.241 4.199 3.960 -0.003 0.000 0.213 600 G C 0.499 175.389 174.900 -0.017 0.000 1.155 600 G CA 0.825 45.912 45.100 -0.022 0.000 0.811 600 G HN 0.512 nan 8.290 nan 0.000 0.534 601 G N -0.984 107.808 108.800 -0.014 0.000 2.644 601 G HA2 0.643 4.601 3.960 -0.003 0.000 0.307 601 G HA3 0.643 4.601 3.960 -0.003 0.000 0.307 601 G C -1.334 173.559 174.900 -0.012 0.000 1.250 601 G CA -0.642 44.449 45.100 -0.014 0.000 0.996 601 G HN 0.152 nan 8.290 nan 0.000 0.489 602 K N -0.055 120.339 120.400 -0.011 0.000 2.557 602 K HA 0.185 4.504 4.320 -0.003 0.000 0.257 602 K C -0.313 176.282 176.600 -0.009 0.000 0.933 602 K CA -0.758 55.523 56.287 -0.009 0.000 0.820 602 K CB 2.335 34.831 32.500 -0.008 0.000 1.330 602 K HN 0.689 nan 8.250 nan 0.000 0.432 603 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 603 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 603 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 603 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481