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 2uyy_1_A DATA FIRST_RESID 262 DATA SEQUENCE SITPTDKKIG FLGLGLMGSG IVSNLLKMGH TVTVWNRTAE KCDLFIQEGA DATA SEQUENCE RLGRTPAEVV STCDITFACV SDPKAAKDLV LGPSGVLQGI RPGKCYVDMS DATA SEQUENCE TVDADTVTEL AQVIVSRGGR FLEAPVSGNQ QLSNDGMLVI LAAGDRGLYE DATA SEQUENCE DCSSCFQAMG KTSFFLGEVG NAAKMMLIVN MVQGSFMATI AEGLTLAQVT DATA SEQUENCE GQSQQTLLDI LNQGQLASIF LDQKCQNILQ GNFKPDFYLK YIQKDLRLAI DATA SEQUENCE ALGDAVNHPT PMAAAANEVY KRAKALDQSD NDMSAVYRAY IH 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 262 S HA 0.000 nan 4.470 nan 0.000 0.327 262 S C 0.000 174.595 174.600 -0.008 0.000 1.055 262 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 262 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 263 I N 2.645 123.212 120.570 -0.005 0.000 2.519 263 I HA 0.415 4.584 4.170 -0.001 0.000 0.287 263 I C 0.154 176.256 176.117 -0.026 0.000 1.047 263 I CA 0.096 61.390 61.300 -0.010 0.000 1.381 263 I CB 1.325 39.325 38.000 0.000 0.000 1.417 263 I HN 0.641 nan 8.210 nan 0.000 0.540 264 T N 8.561 123.093 114.554 -0.035 0.000 2.870 264 T HA 0.251 4.601 4.350 -0.001 0.000 0.300 264 T C -2.252 172.396 174.700 -0.088 0.000 0.989 264 T CA -0.643 61.422 62.100 -0.059 0.000 1.139 264 T CB 0.373 69.213 68.868 -0.046 0.000 0.920 264 T HN 0.468 nan 8.240 nan 0.000 0.537 265 P HA 0.130 nan 4.420 nan 0.000 0.275 265 P C 0.134 177.333 177.300 -0.170 0.000 1.228 265 P CA -0.405 62.506 63.100 -0.316 0.000 0.786 265 P CB 0.414 31.730 31.700 -0.641 0.000 0.927 266 T N 1.053 115.565 114.554 -0.070 0.000 2.932 266 T HA -0.016 4.334 4.350 -0.001 0.000 0.312 266 T C 0.979 175.675 174.700 -0.007 0.000 1.071 266 T CA 0.176 62.276 62.100 -0.001 0.000 1.128 266 T CB -0.219 68.683 68.868 0.056 0.000 0.984 266 T HN 0.262 nan 8.240 nan 0.000 0.549 267 D N 2.284 122.680 120.400 -0.006 0.000 2.218 267 D HA 0.016 4.655 4.640 -0.001 0.000 0.204 267 D C 0.700 177.012 176.300 0.019 0.000 0.976 267 D CA 1.162 55.162 54.000 -0.001 0.000 0.853 267 D CB 0.050 40.848 40.800 -0.004 0.000 0.939 267 D HN 0.538 nan 8.370 nan 0.000 0.481 268 K N 1.169 121.587 120.400 0.029 0.000 2.448 268 K HA 0.085 4.405 4.320 -0.001 0.000 0.278 268 K C 0.154 176.789 176.600 0.058 0.000 1.009 268 K CA 0.135 56.442 56.287 0.033 0.000 0.995 268 K CB 0.698 33.210 32.500 0.020 0.000 0.917 268 K HN -0.043 nan 8.250 nan 0.000 0.481 269 K N 3.230 123.657 120.400 0.046 0.000 2.383 269 K HA 0.121 4.441 4.320 -0.001 0.000 0.286 269 K C -0.165 176.479 176.600 0.074 0.000 1.051 269 K CA -0.130 56.194 56.287 0.061 0.000 0.974 269 K CB 0.398 32.925 32.500 0.045 0.000 0.968 269 K HN 0.299 nan 8.250 nan 0.000 0.475 270 I N 2.560 123.200 120.570 0.116 0.000 2.359 270 I HA 0.267 4.436 4.170 -0.001 0.000 0.294 270 I C 0.837 177.056 176.117 0.170 0.000 0.987 270 I CA -0.398 60.997 61.300 0.158 0.000 1.225 270 I CB 1.196 39.332 38.000 0.227 0.000 1.366 270 I HN 0.626 nan 8.210 nan 0.000 0.466 271 G N 5.001 113.902 108.800 0.168 0.000 2.417 271 G HA2 0.636 4.595 3.960 -0.001 0.000 0.334 271 G HA3 0.636 4.595 3.960 -0.001 0.000 0.334 271 G C -1.715 173.354 174.900 0.281 0.000 1.150 271 G CA -0.294 44.914 45.100 0.180 0.000 0.923 271 G HN 0.358 nan 8.290 nan 0.000 0.485 272 F N 1.194 121.226 119.950 0.136 0.000 2.562 272 F HA 0.555 5.082 4.527 -0.001 0.000 0.319 272 F C -0.768 175.134 175.800 0.169 0.000 1.154 272 F CA -0.895 57.186 58.000 0.135 0.000 0.931 272 F CB 1.827 40.844 39.000 0.029 0.000 1.198 272 F HN 0.251 nan 8.300 nan 0.000 0.444 273 L N 5.442 126.626 121.223 -0.065 0.000 2.305 273 L HA 0.796 5.136 4.340 -0.001 0.000 0.284 273 L C 0.060 177.055 176.870 0.208 0.000 1.013 273 L CA -0.992 53.997 54.840 0.248 0.000 0.819 273 L CB 1.544 43.717 42.059 0.190 0.000 1.227 273 L HN 0.889 nan 8.230 nan 0.000 0.417 274 G N 3.769 112.783 108.800 0.356 0.000 3.055 274 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.654 274 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.654 274 G C -0.717 174.372 174.900 0.314 0.000 1.134 274 G CA -0.900 44.361 45.100 0.268 0.000 1.049 274 G HN 0.552 nan 8.290 nan 0.000 0.458 275 L N 2.784 124.111 121.223 0.174 0.000 3.029 275 L HA 0.451 4.790 4.340 -0.001 0.000 0.231 275 L C 1.624 178.583 176.870 0.148 0.000 1.327 275 L CA 0.035 54.941 54.840 0.110 0.000 1.166 275 L CB -0.010 42.066 42.059 0.029 0.000 1.532 275 L HN 0.668 nan 8.230 nan 0.000 0.473 276 G N -0.359 108.552 108.800 0.184 0.000 2.546 276 G HA2 0.175 4.134 3.960 -0.001 0.000 0.239 276 G HA3 0.175 4.134 3.960 -0.001 0.000 0.239 276 G C 0.793 175.810 174.900 0.195 0.000 1.476 276 G CA -0.491 44.733 45.100 0.206 0.000 1.064 276 G HN 0.133 nan 8.290 nan 0.000 0.561 277 L N -0.666 120.692 121.223 0.225 0.000 2.012 277 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 277 L C 2.933 179.891 176.870 0.147 0.000 1.073 277 L CA 1.738 56.669 54.840 0.151 0.000 0.748 277 L CB -0.251 41.863 42.059 0.092 0.000 0.891 277 L HN 0.310 nan 8.230 nan 0.000 0.431 278 M N -1.801 117.912 119.600 0.188 0.000 2.216 278 M HA 0.076 4.556 4.480 -0.001 0.000 0.264 278 M C 2.326 178.694 176.300 0.114 0.000 1.080 278 M CA 1.414 56.810 55.300 0.160 0.000 1.153 278 M CB -1.938 30.779 32.600 0.196 0.000 1.356 278 M HN 0.301 nan 8.290 nan 0.000 0.432 279 G N -0.193 108.704 108.800 0.162 0.000 2.442 279 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 279 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 279 G C 1.785 176.564 174.900 -0.202 0.000 1.141 279 G CA 1.492 46.660 45.100 0.115 0.000 0.763 279 G HN 0.496 nan 8.290 nan 0.000 0.554 280 S N 0.538 116.224 115.700 -0.024 0.000 2.359 280 S HA -0.038 4.432 4.470 -0.001 0.000 0.224 280 S C 2.507 177.136 174.600 0.050 0.000 1.035 280 S CA 2.082 60.322 58.200 0.066 0.000 1.018 280 S CB -0.751 62.592 63.200 0.238 0.000 0.876 280 S HN 0.461 nan 8.310 nan 0.000 0.448 281 G N 1.044 109.854 108.800 0.016 0.000 2.408 281 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.217 281 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.217 281 G C 1.431 176.283 174.900 -0.080 0.000 1.150 281 G CA 0.798 45.900 45.100 0.002 0.000 0.776 281 G HN 0.570 nan 8.290 nan 0.000 0.542 282 I N 0.367 120.836 120.570 -0.168 0.000 2.127 282 I HA -0.194 3.975 4.170 -0.001 0.000 0.241 282 I C 2.792 178.673 176.117 -0.393 0.000 1.075 282 I CA 0.717 61.856 61.300 -0.268 0.000 1.334 282 I CB -0.311 37.497 38.000 -0.320 0.000 1.040 282 I HN 0.027 nan 8.210 nan 0.000 0.405 283 V N -0.080 119.474 119.914 -0.601 0.000 2.295 283 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 283 V C 2.547 178.529 176.094 -0.186 0.000 1.049 283 V CA 2.171 64.121 62.300 -0.583 0.000 1.024 283 V CB -0.508 30.757 31.823 -0.930 0.000 0.648 283 V HN 0.376 nan 8.190 nan 0.000 0.447 284 S N 0.360 116.067 115.700 0.011 0.000 2.370 284 S HA -0.209 4.261 4.470 -0.001 0.000 0.226 284 S C 1.865 176.481 174.600 0.026 0.000 1.033 284 S CA 1.633 59.903 58.200 0.117 0.000 1.011 284 S CB -0.446 62.838 63.200 0.139 0.000 0.852 284 S HN 0.629 nan 8.310 nan 0.000 0.457 285 N N 1.284 119.968 118.700 -0.026 0.000 2.270 285 N HA 0.057 4.797 4.740 -0.001 0.000 0.181 285 N C 1.705 177.205 175.510 -0.016 0.000 1.016 285 N CA 0.648 53.686 53.050 -0.020 0.000 0.870 285 N CB -0.414 38.052 38.487 -0.035 0.000 0.979 285 N HN 0.346 nan 8.380 nan 0.000 0.431 286 L N 0.846 122.014 121.223 -0.092 0.000 2.046 286 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 286 L C 2.286 179.228 176.870 0.121 0.000 1.077 286 L CA 0.958 55.737 54.840 -0.101 0.000 0.747 286 L CB -0.450 41.444 42.059 -0.275 0.000 0.896 286 L HN 0.113 nan 8.230 nan 0.000 0.432 287 L N -0.531 120.730 121.223 0.062 0.000 2.056 287 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 287 L C 2.635 179.555 176.870 0.083 0.000 1.078 287 L CA 1.311 56.207 54.840 0.092 0.000 0.749 287 L CB -0.461 41.652 42.059 0.090 0.000 0.901 287 L HN 0.180 nan 8.230 nan 0.000 0.433 288 K N -0.431 120.007 120.400 0.064 0.000 2.074 288 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 288 K C 1.679 178.307 176.600 0.047 0.000 1.048 288 K CA 1.320 57.634 56.287 0.045 0.000 0.926 288 K CB -0.052 32.468 32.500 0.032 0.000 0.713 288 K HN 0.187 nan 8.250 nan 0.000 0.444 289 M N -0.539 119.112 119.600 0.086 0.000 2.568 289 M HA 0.127 4.607 4.480 -0.001 0.000 0.226 289 M C 0.718 177.002 176.300 -0.026 0.000 1.148 289 M CA 0.520 55.859 55.300 0.065 0.000 1.007 289 M CB 0.241 32.925 32.600 0.140 0.000 1.651 289 M HN 0.412 nan 8.290 nan 0.000 0.488 290 G N 0.606 109.405 108.800 -0.002 0.000 2.130 290 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 290 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 290 G C -0.308 174.505 174.900 -0.144 0.000 0.999 290 G CA -0.187 44.865 45.100 -0.079 0.000 0.686 290 G HN 0.541 nan 8.290 nan 0.000 0.515 291 H N 0.580 119.652 119.070 0.004 0.000 2.551 291 H HA 0.547 5.103 4.556 -0.001 0.000 0.358 291 H C 0.682 176.024 175.328 0.024 0.000 1.151 291 H CA 0.821 56.877 56.048 0.013 0.000 1.374 291 H CB 0.859 30.628 29.762 0.012 0.000 1.473 291 H HN 0.133 nan 8.280 nan 0.000 0.574 292 T N 2.840 117.482 114.554 0.146 0.000 2.749 292 T HA 0.406 4.756 4.350 -0.001 0.000 0.295 292 T C -0.338 174.439 174.700 0.127 0.000 0.936 292 T CA -0.630 61.534 62.100 0.107 0.000 1.060 292 T CB 0.087 69.000 68.868 0.075 0.000 0.904 292 T HN 0.206 nan 8.240 nan 0.000 0.500 293 V N 3.613 123.595 119.914 0.113 0.000 2.638 293 V HA 0.474 4.593 4.120 -0.001 0.000 0.306 293 V C 0.060 176.221 176.094 0.111 0.000 1.052 293 V CA -0.899 61.471 62.300 0.116 0.000 0.885 293 V CB 2.296 34.170 31.823 0.084 0.000 0.999 293 V HN 0.935 nan 8.190 nan 0.000 0.424 294 T N 4.325 118.956 114.554 0.130 0.000 2.771 294 T HA 0.614 4.964 4.350 -0.001 0.000 0.281 294 T C -0.211 174.593 174.700 0.173 0.000 0.982 294 T CA -0.422 61.759 62.100 0.135 0.000 0.978 294 T CB 1.488 70.428 68.868 0.121 0.000 0.930 294 T HN 0.736 nan 8.240 nan 0.000 0.447 295 V N 1.118 121.133 119.914 0.168 0.000 2.769 295 V HA 0.941 5.060 4.120 -0.001 0.000 0.312 295 V C -1.154 175.113 176.094 0.288 0.000 1.058 295 V CA -1.167 61.249 62.300 0.192 0.000 0.952 295 V CB 1.894 33.739 31.823 0.035 0.000 1.019 295 V HN 0.998 nan 8.190 nan 0.000 0.445 296 W N 3.224 124.581 121.300 0.095 0.000 3.296 296 W HA 0.751 5.410 4.660 -0.001 0.000 0.314 296 W C -1.496 175.079 176.519 0.094 0.000 1.238 296 W CA -0.335 57.062 57.345 0.085 0.000 1.193 296 W CB 1.855 31.358 29.460 0.073 0.000 1.383 296 W HN 0.918 nan 8.180 nan 0.000 0.545 297 N N 2.742 120.825 118.700 -1.028 0.000 2.308 297 N HA 0.286 5.025 4.740 -0.001 0.000 0.283 297 N C 0.590 175.184 175.510 -1.527 0.000 1.105 297 N CA -0.620 51.814 53.050 -1.026 0.000 0.840 297 N CB 1.957 40.227 38.487 -0.362 0.000 1.633 297 N HN 0.580 nan 8.380 nan 0.000 0.476 298 R N 0.698 120.491 120.500 -1.179 0.000 2.103 298 R HA -0.031 4.308 4.340 -0.001 0.000 0.242 298 R C -0.231 175.872 176.300 -0.329 0.000 1.142 298 R CA 1.368 57.115 56.100 -0.589 0.000 0.960 298 R CB -0.256 29.967 30.300 -0.129 0.000 0.858 298 R HN 0.563 nan 8.270 nan 0.000 0.439 299 T N 0.507 114.908 114.554 -0.256 0.000 2.728 299 T HA 0.312 4.661 4.350 -0.001 0.000 0.296 299 T C 0.710 175.306 174.700 -0.173 0.000 0.940 299 T CA 0.064 62.074 62.100 -0.150 0.000 1.013 299 T CB 1.651 70.473 68.868 -0.077 0.000 0.912 299 T HN 0.347 nan 8.240 nan 0.000 0.484 300 A N 3.617 126.356 122.820 -0.135 0.000 1.940 300 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 300 A C 2.108 179.663 177.584 -0.048 0.000 1.176 300 A CA 1.377 53.351 52.037 -0.106 0.000 0.631 300 A CB -0.354 18.616 19.000 -0.049 0.000 0.814 300 A HN 0.719 nan 8.150 nan 0.000 0.446 301 E N 0.207 120.389 120.200 -0.030 0.000 2.153 301 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 301 E C 1.817 178.426 176.600 0.014 0.000 0.988 301 E CA 1.248 57.645 56.400 -0.005 0.000 0.811 301 E CB -0.224 29.473 29.700 -0.005 0.000 0.746 301 E HN 0.639 nan 8.360 nan 0.000 0.466 302 K N -0.441 119.971 120.400 0.020 0.000 2.360 302 K HA -0.060 4.260 4.320 -0.001 0.000 0.201 302 K C 1.579 178.287 176.600 0.181 0.000 1.046 302 K CA 0.814 57.148 56.287 0.079 0.000 0.945 302 K CB -0.103 32.444 32.500 0.077 0.000 0.750 302 K HN 0.209 nan 8.250 nan 0.000 0.464 303 C N 1.145 120.531 119.300 0.143 0.000 2.481 303 C HA -0.008 4.451 4.460 -0.001 0.000 0.275 303 C C 1.752 176.868 174.990 0.211 0.000 1.419 303 C CA 0.141 59.307 59.018 0.247 0.000 1.773 303 C CB -0.617 27.197 27.740 0.124 0.000 1.862 303 C HN 0.454 nan 8.230 nan 0.000 0.530 304 D N 1.329 121.779 120.400 0.082 0.000 2.123 304 D HA -0.108 4.532 4.640 -0.001 0.000 0.196 304 D C 2.073 178.345 176.300 -0.047 0.000 0.992 304 D CA 0.971 54.984 54.000 0.022 0.000 0.833 304 D CB -0.433 40.366 40.800 -0.002 0.000 0.954 304 D HN 0.378 nan 8.370 nan 0.000 0.455 305 L N -0.404 120.713 121.223 -0.176 0.000 2.127 305 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 305 L C 2.100 178.743 176.870 -0.379 0.000 1.089 305 L CA 1.105 55.732 54.840 -0.356 0.000 0.757 305 L CB -0.393 41.314 42.059 -0.586 0.000 0.899 305 L HN 0.064 nan 8.230 nan 0.000 0.434 306 F N -0.978 118.970 119.950 -0.003 0.000 2.367 306 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 306 F C 2.190 177.996 175.800 0.010 0.000 1.094 306 F CA 0.229 58.228 58.000 -0.001 0.000 1.409 306 F CB -0.226 38.773 39.000 -0.002 0.000 1.064 306 F HN -0.034 nan 8.300 nan 0.000 0.528 307 I N 0.015 120.671 120.570 0.144 0.000 2.252 307 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 307 I C 2.326 178.472 176.117 0.049 0.000 1.102 307 I CA 1.185 62.541 61.300 0.093 0.000 1.385 307 I CB -0.951 37.092 38.000 0.071 0.000 1.064 307 I HN 0.071 nan 8.210 nan 0.000 0.414 308 Q N 0.641 120.447 119.800 0.009 0.000 2.061 308 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 308 Q C 1.947 177.947 176.000 0.001 0.000 0.984 308 Q CA 1.580 57.377 55.803 -0.010 0.000 0.846 308 Q CB -0.672 28.038 28.738 -0.047 0.000 0.902 308 Q HN 0.602 nan 8.270 nan 0.000 0.421 309 E N -0.575 119.627 120.200 0.003 0.000 2.512 309 E HA 0.126 4.475 4.350 -0.001 0.000 0.195 309 E C 0.547 177.188 176.600 0.067 0.000 1.083 309 E CA 0.377 56.795 56.400 0.030 0.000 0.873 309 E CB 0.026 29.750 29.700 0.040 0.000 0.897 309 E HN 0.541 nan 8.360 nan 0.000 0.514 310 G N 0.578 109.421 108.800 0.071 0.000 2.163 310 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.213 310 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.213 310 G C 0.255 175.208 174.900 0.088 0.000 0.991 310 G CA -0.172 44.969 45.100 0.070 0.000 0.653 310 G HN 0.436 nan 8.290 nan 0.000 0.518 311 A N 0.028 122.920 122.820 0.120 0.000 2.322 311 A HA 0.821 5.141 4.320 -0.001 0.000 0.269 311 A C 0.667 178.316 177.584 0.108 0.000 1.094 311 A CA -0.185 51.924 52.037 0.121 0.000 0.807 311 A CB 0.501 19.590 19.000 0.150 0.000 1.047 311 A HN 0.451 nan 8.150 nan 0.000 0.487 312 R N -0.128 120.432 120.500 0.100 0.000 2.459 312 R HA 0.386 4.726 4.340 -0.001 0.000 0.281 312 R C -0.926 175.441 176.300 0.113 0.000 1.050 312 R CA -0.589 55.568 56.100 0.095 0.000 1.055 312 R CB 0.906 31.256 30.300 0.085 0.000 1.045 312 R HN 0.574 nan 8.270 nan 0.000 0.495 313 L N 2.132 123.420 121.223 0.110 0.000 2.260 313 L HA 0.384 4.724 4.340 -0.001 0.000 0.289 313 L C -0.019 176.937 176.870 0.144 0.000 1.057 313 L CA 0.250 55.166 54.840 0.127 0.000 0.811 313 L CB 1.295 43.417 42.059 0.106 0.000 1.184 313 L HN 0.689 nan 8.230 nan 0.000 0.429 314 G N 3.963 112.881 108.800 0.197 0.000 2.400 314 G HA2 0.371 4.331 3.960 -0.001 0.000 0.301 314 G HA3 0.371 4.331 3.960 -0.001 0.000 0.301 314 G C 0.392 175.475 174.900 0.305 0.000 1.154 314 G CA -0.533 44.697 45.100 0.215 0.000 0.852 314 G HN 0.782 nan 8.290 nan 0.000 0.511 315 R N -0.560 120.073 120.500 0.221 0.000 2.090 315 R HA 0.169 4.508 4.340 -0.001 0.000 0.219 315 R C 1.186 177.660 176.300 0.291 0.000 1.100 315 R CA 1.299 57.541 56.100 0.238 0.000 0.991 315 R CB 0.168 30.544 30.300 0.127 0.000 0.893 315 R HN 0.659 nan 8.270 nan 0.000 0.443 316 T N -3.786 110.795 114.554 0.045 0.000 2.864 316 T HA 0.326 4.676 4.350 -0.001 0.000 0.299 316 T C -2.506 171.824 174.700 -0.617 0.000 1.166 316 T CA -2.158 59.776 62.100 -0.276 0.000 1.007 316 T CB 2.475 71.256 68.868 -0.146 0.000 1.219 316 T HN -0.307 nan 8.240 nan 0.000 0.506 317 P HA -0.044 nan 4.420 nan 0.000 0.215 317 P C 1.756 178.842 177.300 -0.357 0.000 1.157 317 P CA 1.893 64.556 63.100 -0.729 0.000 0.868 317 P CB -0.278 30.951 31.700 -0.786 0.000 0.788 318 A N -0.173 122.474 122.820 -0.288 0.000 1.892 318 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 318 A C 2.311 179.819 177.584 -0.128 0.000 1.188 318 A CA 2.098 54.029 52.037 -0.177 0.000 0.631 318 A CB -1.438 17.480 19.000 -0.137 0.000 0.822 318 A HN 0.195 nan 8.150 nan 0.000 0.447 319 E N -0.693 119.437 120.200 -0.117 0.000 2.152 319 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 319 E C 1.903 178.478 176.600 -0.041 0.000 0.983 319 E CA 0.929 57.294 56.400 -0.060 0.000 0.818 319 E CB -0.054 29.628 29.700 -0.030 0.000 0.758 319 E HN 0.351 nan 8.360 nan 0.000 0.467 320 V N 0.202 120.080 119.914 -0.060 0.000 2.295 320 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 320 V C 2.292 178.377 176.094 -0.016 0.000 1.049 320 V CA 1.359 63.652 62.300 -0.012 0.000 1.024 320 V CB -0.258 31.568 31.823 0.004 0.000 0.648 320 V HN 0.194 nan 8.190 nan 0.000 0.447 321 V N -0.273 119.610 119.914 -0.051 0.000 2.343 321 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 321 V C 2.698 178.771 176.094 -0.035 0.000 1.051 321 V CA 2.406 64.680 62.300 -0.042 0.000 1.036 321 V CB -0.649 31.126 31.823 -0.080 0.000 0.654 321 V HN 0.646 nan 8.190 nan 0.000 0.451 322 S N -0.705 114.970 115.700 -0.041 0.000 2.382 322 S HA -0.216 4.253 4.470 -0.001 0.000 0.228 322 S C 2.033 176.625 174.600 -0.013 0.000 1.027 322 S CA 2.333 60.516 58.200 -0.029 0.000 0.991 322 S CB -0.341 62.841 63.200 -0.031 0.000 0.823 322 S HN 0.667 nan 8.310 nan 0.000 0.469 323 T N 0.870 115.421 114.554 -0.004 0.000 2.904 323 T HA 0.121 4.471 4.350 -0.001 0.000 0.267 323 T C 0.842 175.550 174.700 0.014 0.000 1.059 323 T CA 0.810 62.916 62.100 0.010 0.000 1.137 323 T CB -0.259 68.623 68.868 0.023 0.000 0.879 323 T HN 0.439 nan 8.240 nan 0.000 0.467 324 C N 1.530 120.837 119.300 0.012 0.000 2.401 324 C HA 0.400 4.859 4.460 -0.001 0.000 0.356 324 C C 1.440 176.429 174.990 -0.002 0.000 1.192 324 C CA -0.972 58.056 59.018 0.016 0.000 2.028 324 C CB 1.535 29.293 27.740 0.030 0.000 2.344 324 C HN 0.452 nan 8.230 nan 0.000 0.525 325 D N 0.258 120.655 120.400 -0.005 0.000 2.201 325 D HA 0.172 4.811 4.640 -0.001 0.000 0.209 325 D C 0.093 176.359 176.300 -0.058 0.000 0.961 325 D CA 1.311 55.297 54.000 -0.023 0.000 0.861 325 D CB 0.246 41.037 40.800 -0.016 0.000 0.997 325 D HN 0.468 nan 8.370 nan 0.000 0.486 326 I N 0.760 121.280 120.570 -0.084 0.000 2.466 326 I HA 0.202 4.372 4.170 -0.001 0.000 0.289 326 I C -0.645 175.335 176.117 -0.229 0.000 1.026 326 I CA -0.312 60.861 61.300 -0.212 0.000 1.078 326 I CB 2.380 40.188 38.000 -0.320 0.000 1.249 326 I HN -0.367 nan 8.210 nan 0.000 0.429 327 T N 5.948 120.347 114.554 -0.259 0.000 2.786 327 T HA 0.545 4.895 4.350 -0.001 0.000 0.283 327 T C -0.500 173.944 174.700 -0.427 0.000 0.992 327 T CA -0.336 61.662 62.100 -0.170 0.000 0.954 327 T CB 0.562 69.448 68.868 0.030 0.000 0.934 327 T HN 0.100 nan 8.240 nan 0.000 0.440 328 F N 1.950 121.728 119.950 -0.288 0.000 2.385 328 F HA 0.683 5.209 4.527 -0.001 0.000 0.336 328 F C 0.661 175.997 175.800 -0.773 0.000 1.100 328 F CA -0.799 56.881 58.000 -0.533 0.000 1.116 328 F CB 1.097 39.841 39.000 -0.427 0.000 1.166 328 F HN 0.579 nan 8.300 nan 0.000 0.511 329 A N 1.621 124.115 122.820 -0.544 0.000 2.393 329 A HA 0.641 4.960 4.320 -0.001 0.000 0.306 329 A C -1.476 175.949 177.584 -0.265 0.000 1.050 329 A CA -0.594 51.208 52.037 -0.391 0.000 0.724 329 A CB 1.422 20.341 19.000 -0.135 0.000 1.248 329 A HN 0.888 nan 8.150 nan 0.000 0.424 330 C N 3.984 123.197 119.300 -0.145 0.000 3.123 330 C HA 0.633 5.093 4.460 -0.001 0.000 0.284 330 C C -0.229 174.814 174.990 0.088 0.000 1.076 330 C CA -0.032 59.000 59.018 0.024 0.000 1.416 330 C CB -1.181 26.664 27.740 0.176 0.000 1.841 330 C HN 1.219 nan 8.230 nan 0.000 0.501 331 V N 3.204 123.154 119.914 0.060 0.000 3.204 331 V HA 0.786 4.906 4.120 -0.001 0.000 0.316 331 V C 0.998 177.079 176.094 -0.022 0.000 1.160 331 V CA 0.268 62.609 62.300 0.068 0.000 1.044 331 V CB 1.392 33.278 31.823 0.105 0.000 1.136 331 V HN 0.636 nan 8.190 nan 0.000 0.455 332 S N 0.025 115.705 115.700 -0.034 0.000 2.336 332 S HA 0.048 4.517 4.470 -0.001 0.000 0.216 332 S C 0.351 174.833 174.600 -0.198 0.000 1.032 332 S CA 0.980 59.050 58.200 -0.216 0.000 0.973 332 S CB -0.436 62.788 63.200 0.042 0.000 0.888 332 S HN 0.875 nan 8.310 nan 0.000 0.455 333 D N 1.055 121.428 120.400 -0.046 0.000 2.340 333 D HA 0.477 5.116 4.640 -0.001 0.000 0.243 333 D C -1.998 174.307 176.300 0.009 0.000 0.988 333 D CA -2.347 51.646 54.000 -0.011 0.000 0.959 333 D CB 1.341 42.159 40.800 0.029 0.000 1.226 333 D HN -0.148 nan 8.370 nan 0.000 0.509 334 P HA -0.176 nan 4.420 nan 0.000 0.215 334 P C 1.170 178.490 177.300 0.034 0.000 1.157 334 P CA 1.566 64.683 63.100 0.029 0.000 0.874 334 P CB 0.401 32.115 31.700 0.023 0.000 0.790 335 K N -0.401 120.017 120.400 0.031 0.000 2.044 335 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 335 K C 2.004 178.631 176.600 0.044 0.000 1.049 335 K CA 1.812 58.120 56.287 0.034 0.000 0.927 335 K CB -0.651 31.868 32.500 0.032 0.000 0.713 335 K HN -0.009 nan 8.250 nan 0.000 0.443 336 A N 0.766 123.617 122.820 0.052 0.000 1.898 336 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 336 A C 2.301 179.933 177.584 0.080 0.000 1.181 336 A CA 1.733 53.812 52.037 0.070 0.000 0.620 336 A CB -0.768 18.278 19.000 0.076 0.000 0.819 336 A HN 0.477 nan 8.150 nan 0.000 0.442 337 A N -0.195 122.670 122.820 0.075 0.000 1.883 337 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 337 A C 2.145 179.782 177.584 0.089 0.000 1.186 337 A CA 1.968 54.066 52.037 0.101 0.000 0.624 337 A CB -0.469 18.593 19.000 0.103 0.000 0.822 337 A HN 0.520 nan 8.150 nan 0.000 0.444 338 K N -0.915 119.521 120.400 0.060 0.000 2.057 338 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 338 K C 1.884 178.497 176.600 0.022 0.000 1.049 338 K CA 1.500 57.808 56.287 0.035 0.000 0.931 338 K CB -0.200 32.314 32.500 0.022 0.000 0.714 338 K HN 0.521 nan 8.250 nan 0.000 0.440 339 D N 0.828 121.248 120.400 0.033 0.000 2.117 339 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 339 D C 1.777 178.091 176.300 0.023 0.000 0.982 339 D CA 0.632 54.649 54.000 0.029 0.000 0.828 339 D CB -0.002 40.827 40.800 0.047 0.000 0.967 339 D HN -0.001 nan 8.370 nan 0.000 0.464 340 L N -0.154 121.096 121.223 0.045 0.000 2.079 340 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 340 L C 2.131 178.966 176.870 -0.060 0.000 1.081 340 L CA 1.404 56.257 54.840 0.022 0.000 0.752 340 L CB -0.385 41.730 42.059 0.093 0.000 0.896 340 L HN 0.023 nan 8.230 nan 0.000 0.433 341 V N -1.025 118.858 119.914 -0.052 0.000 2.426 341 V HA -0.124 3.995 4.120 -0.001 0.000 0.242 341 V C 2.136 178.163 176.094 -0.113 0.000 1.036 341 V CA 1.527 63.748 62.300 -0.132 0.000 1.044 341 V CB -0.158 31.596 31.823 -0.116 0.000 0.688 341 V HN 0.384 nan 8.190 nan 0.000 0.462 342 L N -0.267 120.916 121.223 -0.066 0.000 2.554 342 L HA 0.348 4.687 4.340 -0.001 0.000 0.225 342 L C 1.530 178.372 176.870 -0.046 0.000 1.104 342 L CA 0.279 55.085 54.840 -0.057 0.000 0.866 342 L CB -0.540 41.496 42.059 -0.038 0.000 1.047 342 L HN 0.392 nan 8.230 nan 0.000 0.468 343 G N 0.837 109.613 108.800 -0.039 0.000 2.653 343 G HA2 0.270 4.229 3.960 -0.001 0.000 0.265 343 G HA3 0.270 4.229 3.960 -0.001 0.000 0.265 343 G C -2.393 172.484 174.900 -0.038 0.000 1.237 343 G CA -0.723 44.362 45.100 -0.025 0.000 0.946 343 G HN -0.094 nan 8.290 nan 0.000 0.522 344 P HA 0.166 nan 4.420 nan 0.000 0.271 344 P C 0.095 177.369 177.300 -0.044 0.000 1.216 344 P CA 0.122 63.206 63.100 -0.026 0.000 0.776 344 P CB 1.212 32.909 31.700 -0.005 0.000 0.881 345 S N -0.135 115.529 115.700 -0.060 0.000 3.473 345 S HA -0.163 4.307 4.470 -0.001 0.000 0.339 345 S C 1.028 175.530 174.600 -0.163 0.000 1.148 345 S CA 1.090 59.234 58.200 -0.094 0.000 0.969 345 S CB -1.865 61.292 63.200 -0.073 0.000 0.936 345 S HN 0.975 nan 8.310 nan 0.000 0.530 346 G N 0.110 108.821 108.800 -0.148 0.000 2.588 346 G HA2 0.431 4.391 3.960 -0.001 0.000 0.278 346 G HA3 0.431 4.391 3.960 -0.001 0.000 0.278 346 G C 1.003 175.772 174.900 -0.218 0.000 1.307 346 G CA -0.131 44.855 45.100 -0.190 0.000 1.016 346 G HN 0.318 nan 8.290 nan 0.000 0.503 347 V N -0.038 119.721 119.914 -0.258 0.000 2.332 347 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 347 V C 2.815 178.752 176.094 -0.262 0.000 1.055 347 V CA 1.778 63.890 62.300 -0.314 0.000 1.038 347 V CB -0.660 30.834 31.823 -0.548 0.000 0.651 347 V HN 0.494 nan 8.190 nan 0.000 0.450 348 L N 0.022 121.112 121.223 -0.221 0.000 2.079 348 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 348 L C 2.423 179.219 176.870 -0.124 0.000 1.081 348 L CA 1.896 56.638 54.840 -0.164 0.000 0.752 348 L CB -0.771 41.212 42.059 -0.127 0.000 0.896 348 L HN 0.369 nan 8.230 nan 0.000 0.433 349 Q N -1.136 118.594 119.800 -0.117 0.000 2.364 349 Q HA -0.091 4.248 4.340 -0.001 0.000 0.209 349 Q C 1.739 177.686 176.000 -0.088 0.000 0.977 349 Q CA 1.001 56.750 55.803 -0.091 0.000 0.885 349 Q CB -0.265 28.422 28.738 -0.086 0.000 0.941 349 Q HN 0.685 nan 8.270 nan 0.000 0.464 350 G N -0.461 108.274 108.800 -0.108 0.000 3.020 350 G HA2 0.102 4.062 3.960 -0.001 0.000 0.217 350 G HA3 0.102 4.062 3.960 -0.001 0.000 0.217 350 G C 0.535 175.388 174.900 -0.078 0.000 1.144 350 G CA -0.324 44.721 45.100 -0.091 0.000 0.760 350 G HN 0.055 nan 8.290 nan 0.000 0.548 351 I N 1.925 122.442 120.570 -0.088 0.000 2.588 351 I HA 0.322 4.492 4.170 -0.001 0.000 0.283 351 I C 0.535 176.624 176.117 -0.047 0.000 1.119 351 I CA 0.001 61.260 61.300 -0.069 0.000 1.419 351 I CB 0.540 38.494 38.000 -0.078 0.000 1.394 351 I HN 0.359 nan 8.210 nan 0.000 0.562 352 R N 5.390 125.870 120.500 -0.033 0.000 2.781 352 R HA 0.636 4.975 4.340 -0.001 0.000 0.269 352 R C -3.029 173.262 176.300 -0.016 0.000 1.025 352 R CA -2.038 54.048 56.100 -0.024 0.000 0.914 352 R CB 0.354 30.640 30.300 -0.022 0.000 1.236 352 R HN 0.124 nan 8.270 nan 0.000 0.465 353 P HA -0.055 nan 4.420 nan 0.000 0.259 353 P C 0.566 177.864 177.300 -0.005 0.000 1.163 353 P CA 2.204 65.300 63.100 -0.006 0.000 0.760 353 P CB 0.461 32.158 31.700 -0.006 0.000 0.762 354 G N 2.215 111.015 108.800 -0.000 0.000 2.308 354 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.221 354 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.221 354 G C 0.157 175.055 174.900 -0.003 0.000 1.032 354 G CA -0.387 44.712 45.100 -0.001 0.000 0.623 354 G HN 0.485 nan 8.290 nan 0.000 0.506 355 K N 0.582 120.979 120.400 -0.005 0.000 2.414 355 K HA 0.465 4.784 4.320 -0.001 0.000 0.272 355 K C 0.109 176.710 176.600 0.001 0.000 0.993 355 K CA 0.200 56.481 56.287 -0.009 0.000 0.964 355 K CB 0.749 33.240 32.500 -0.016 0.000 0.925 355 K HN 0.377 nan 8.250 nan 0.000 0.487 356 C N 2.432 121.723 119.300 -0.015 0.000 2.455 356 C HA 0.418 4.878 4.460 -0.001 0.000 0.320 356 C C -0.786 174.196 174.990 -0.014 0.000 1.226 356 C CA -0.873 58.131 59.018 -0.024 0.000 1.569 356 C CB 0.205 27.889 27.740 -0.093 0.000 2.200 356 C HN 0.709 nan 8.230 nan 0.000 0.491 357 Y N 1.950 122.143 120.300 -0.178 0.000 2.376 357 Y HA 0.683 5.232 4.550 -0.002 0.000 0.340 357 Y C -0.742 174.903 175.900 -0.425 0.000 0.965 357 Y CA -0.778 57.174 58.100 -0.247 0.000 1.078 357 Y CB 1.421 39.825 38.460 -0.093 0.000 1.193 357 Y HN 0.445 nan 8.280 nan 0.000 0.452 358 V N 6.244 125.626 119.914 -0.887 0.000 2.326 358 V HA 0.214 4.334 4.120 -0.001 0.000 0.281 358 V C -0.723 174.874 176.094 -0.828 0.000 1.015 358 V CA -0.889 60.947 62.300 -0.774 0.000 0.823 358 V CB 1.254 32.710 31.823 -0.612 0.000 1.009 358 V HN 0.682 nan 8.190 nan 0.000 0.436 359 D N 5.171 125.094 120.400 -0.795 0.000 2.313 359 D HA 0.350 4.990 4.640 -0.001 0.000 0.239 359 D C 0.603 176.799 176.300 -0.174 0.000 1.142 359 D CA -0.223 53.502 54.000 -0.459 0.000 0.847 359 D CB 1.598 42.317 40.800 -0.135 0.000 1.082 359 D HN 0.454 nan 8.370 nan 0.000 0.480 360 M N 1.154 120.695 119.600 -0.098 0.000 2.428 360 M HA 0.066 4.545 4.480 -0.001 0.000 0.239 360 M C 0.624 176.936 176.300 0.020 0.000 1.121 360 M CA -0.185 55.120 55.300 0.007 0.000 1.019 360 M CB 0.370 33.013 32.600 0.072 0.000 1.485 360 M HN 0.056 nan 8.290 nan 0.000 0.484 361 S N 1.088 116.792 115.700 0.006 0.000 2.585 361 S HA 0.159 4.628 4.470 -0.001 0.000 0.273 361 S C 0.461 175.070 174.600 0.015 0.000 1.339 361 S CA -0.181 58.024 58.200 0.008 0.000 1.028 361 S CB 0.793 64.001 63.200 0.014 0.000 0.906 361 S HN 0.211 nan 8.310 nan 0.000 0.528 362 T N 2.884 117.436 114.554 -0.002 0.000 2.747 362 T HA 0.497 4.846 4.350 -0.001 0.000 0.301 362 T C 0.182 174.886 174.700 0.006 0.000 0.952 362 T CA -0.524 61.584 62.100 0.014 0.000 0.983 362 T CB -0.268 68.623 68.868 0.038 0.000 0.930 362 T HN 0.539 nan 8.240 nan 0.000 0.494 363 V N 0.571 120.499 119.914 0.024 0.000 3.156 363 V HA 0.722 4.842 4.120 -0.001 0.000 0.311 363 V C -0.399 175.710 176.094 0.025 0.000 1.208 363 V CA -1.460 60.855 62.300 0.026 0.000 1.063 363 V CB 1.968 33.816 31.823 0.042 0.000 1.098 363 V HN 0.725 nan 8.190 nan 0.000 0.452 364 D N 0.617 121.030 120.400 0.022 0.000 2.358 364 D HA 0.361 5.000 4.640 -0.001 0.000 0.244 364 D C 1.121 177.430 176.300 0.015 0.000 1.163 364 D CA 0.197 54.206 54.000 0.015 0.000 0.945 364 D CB 1.970 42.777 40.800 0.011 0.000 1.152 364 D HN 0.894 nan 8.370 nan 0.000 0.451 365 A N 1.242 124.065 122.820 0.006 0.000 1.972 365 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 365 A C 1.669 179.249 177.584 -0.006 0.000 1.169 365 A CA 1.396 53.434 52.037 0.001 0.000 0.635 365 A CB -0.414 18.580 19.000 -0.009 0.000 0.810 365 A HN 0.652 nan 8.150 nan 0.000 0.446 366 D N -0.540 119.855 120.400 -0.008 0.000 2.117 366 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 366 D C 1.863 178.152 176.300 -0.019 0.000 0.982 366 D CA 1.824 55.815 54.000 -0.015 0.000 0.828 366 D CB -0.447 40.346 40.800 -0.011 0.000 0.967 366 D HN 0.394 nan 8.370 nan 0.000 0.464 367 T N 1.051 115.603 114.554 -0.004 0.000 2.708 367 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 367 T C 2.160 176.857 174.700 -0.004 0.000 1.037 367 T CA 0.536 62.637 62.100 0.002 0.000 1.146 367 T CB -0.410 68.472 68.868 0.025 0.000 0.865 367 T HN -0.039 nan 8.240 nan 0.000 0.435 368 V N 1.110 121.033 119.914 0.015 0.000 2.427 368 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 368 V C 2.619 178.632 176.094 -0.134 0.000 1.051 368 V CA 2.099 64.414 62.300 0.025 0.000 1.048 368 V CB -0.804 31.087 31.823 0.114 0.000 0.666 368 V HN 0.555 nan 8.190 nan 0.000 0.456 369 T N -0.111 114.386 114.554 -0.097 0.000 2.708 369 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 369 T C 2.066 176.670 174.700 -0.161 0.000 1.037 369 T CA 1.967 63.989 62.100 -0.129 0.000 1.146 369 T CB -0.409 68.416 68.868 -0.072 0.000 0.865 369 T HN 0.784 nan 8.240 nan 0.000 0.435 370 E N 1.299 121.430 120.200 -0.115 0.000 2.077 370 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 370 E C 2.146 178.660 176.600 -0.144 0.000 0.989 370 E CA 1.151 57.489 56.400 -0.103 0.000 0.800 370 E CB -1.035 28.628 29.700 -0.062 0.000 0.746 370 E HN 0.561 nan 8.360 nan 0.000 0.452 371 L N -0.299 120.822 121.223 -0.169 0.000 2.056 371 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 371 L C 3.157 179.771 176.870 -0.427 0.000 1.078 371 L CA 1.064 55.785 54.840 -0.198 0.000 0.749 371 L CB -0.430 41.598 42.059 -0.051 0.000 0.901 371 L HN 0.448 nan 8.230 nan 0.000 0.433 372 A N -0.696 121.640 122.820 -0.806 0.000 1.933 372 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 372 A C 2.303 179.669 177.584 -0.364 0.000 1.175 372 A CA 1.537 52.981 52.037 -0.988 0.000 0.628 372 A CB -0.489 17.924 19.000 -0.979 0.000 0.814 372 A HN 0.406 nan 8.150 nan 0.000 0.444 373 Q N 0.387 120.035 119.800 -0.253 0.000 2.046 373 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 373 Q C 2.236 178.172 176.000 -0.106 0.000 0.975 373 Q CA 2.400 58.120 55.803 -0.139 0.000 0.836 373 Q CB -0.525 28.148 28.738 -0.109 0.000 0.896 373 Q HN 0.684 nan 8.270 nan 0.000 0.428 374 V N -1.617 118.229 119.914 -0.113 0.000 2.427 374 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 374 V C 2.382 178.431 176.094 -0.075 0.000 1.051 374 V CA 1.398 63.648 62.300 -0.084 0.000 1.048 374 V CB -0.728 31.046 31.823 -0.082 0.000 0.666 374 V HN 0.221 nan 8.190 nan 0.000 0.456 375 I N 0.172 120.695 120.570 -0.080 0.000 2.202 375 I HA -0.141 4.028 4.170 -0.001 0.000 0.242 375 I C 2.594 178.706 176.117 -0.009 0.000 1.091 375 I CA 1.582 62.862 61.300 -0.035 0.000 1.368 375 I CB -0.276 37.757 38.000 0.055 0.000 1.058 375 I HN 0.201 nan 8.210 nan 0.000 0.410 376 V N 0.936 120.843 119.914 -0.011 0.000 2.490 376 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 376 V C 2.622 178.708 176.094 -0.012 0.000 1.061 376 V CA 2.115 64.418 62.300 0.004 0.000 1.064 376 V CB -0.717 31.109 31.823 0.004 0.000 0.670 376 V HN 0.609 nan 8.190 nan 0.000 0.461 377 S N 0.572 116.255 115.700 -0.029 0.000 2.442 377 S HA -0.153 4.316 4.470 -0.001 0.000 0.236 377 S C 1.656 176.241 174.600 -0.025 0.000 1.007 377 S CA 0.903 59.086 58.200 -0.028 0.000 0.965 377 S CB -0.331 62.847 63.200 -0.036 0.000 0.773 377 S HN 0.637 nan 8.310 nan 0.000 0.504 378 R N 0.571 121.055 120.500 -0.027 0.000 2.515 378 R HA 0.306 4.646 4.340 -0.001 0.000 0.294 378 R C 1.305 177.594 176.300 -0.018 0.000 1.021 378 R CA 0.398 56.482 56.100 -0.026 0.000 1.081 378 R CB 0.025 30.302 30.300 -0.038 0.000 1.263 378 R HN 0.585 nan 8.270 nan 0.000 0.557 379 G N 0.490 109.285 108.800 -0.009 0.000 2.176 379 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 379 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 379 G C 0.494 175.398 174.900 0.008 0.000 0.979 379 G CA -0.060 45.039 45.100 -0.001 0.000 0.641 379 G HN 0.552 nan 8.290 nan 0.000 0.530 380 G N -0.610 108.198 108.800 0.013 0.000 2.599 380 G HA2 0.594 4.553 3.960 -0.001 0.000 0.264 380 G HA3 0.594 4.553 3.960 -0.001 0.000 0.264 380 G C 0.049 174.990 174.900 0.069 0.000 1.200 380 G CA -0.511 44.611 45.100 0.035 0.000 0.896 380 G HN 0.528 nan 8.290 nan 0.000 0.536 381 R N -0.941 119.612 120.500 0.088 0.000 2.711 381 R HA 0.536 4.875 4.340 -0.001 0.000 0.284 381 R C -1.554 174.865 176.300 0.198 0.000 0.968 381 R CA -0.596 55.577 56.100 0.122 0.000 0.924 381 R CB 2.271 32.614 30.300 0.071 0.000 1.162 381 R HN 0.453 nan 8.270 nan 0.000 0.465 382 F N 2.691 122.679 119.950 0.063 0.000 2.556 382 F HA 0.552 5.078 4.527 -0.001 0.000 0.314 382 F C -1.764 174.089 175.800 0.088 0.000 1.106 382 F CA -1.085 56.967 58.000 0.088 0.000 0.911 382 F CB 1.431 40.489 39.000 0.096 0.000 1.190 382 F HN 0.327 nan 8.300 nan 0.000 0.448 383 L N 5.718 126.666 121.223 -0.458 0.000 2.408 383 L HA 0.460 4.799 4.340 -0.001 0.000 0.268 383 L C -1.231 175.329 176.870 -0.517 0.000 0.986 383 L CA -0.294 54.417 54.840 -0.216 0.000 0.820 383 L CB 2.076 44.131 42.059 -0.006 0.000 1.303 383 L HN 0.708 nan 8.230 nan 0.000 0.411 384 E N 3.948 124.072 120.200 -0.127 0.000 2.197 384 E HA 0.704 5.053 4.350 -0.001 0.000 0.281 384 E C -0.819 175.791 176.600 0.016 0.000 0.995 384 E CA -0.719 55.642 56.400 -0.065 0.000 0.808 384 E CB 1.755 31.537 29.700 0.136 0.000 1.093 384 E HN 0.674 nan 8.360 nan 0.000 0.394 385 A N 4.594 127.426 122.820 0.021 0.000 3.410 385 A HA 0.328 4.647 4.320 -0.001 0.000 0.276 385 A C -2.511 175.092 177.584 0.031 0.000 0.995 385 A CA -1.269 50.806 52.037 0.063 0.000 0.934 385 A CB 0.238 19.373 19.000 0.226 0.000 1.191 385 A HN 0.570 nan 8.150 nan 0.000 0.511 386 P HA 0.288 nan 4.420 nan 0.000 0.269 386 P C 0.049 177.349 177.300 -0.001 0.000 1.215 386 P CA 0.338 63.447 63.100 0.015 0.000 0.780 386 P CB 1.333 33.040 31.700 0.011 0.000 0.898 387 V N -1.453 118.469 119.914 0.014 0.000 2.604 387 V HA 0.642 4.761 4.120 -0.001 0.000 0.305 387 V C -0.133 175.948 176.094 -0.020 0.000 1.043 387 V CA -0.872 61.428 62.300 -0.000 0.000 0.888 387 V CB 1.552 33.390 31.823 0.024 0.000 0.995 387 V HN 0.578 nan 8.190 nan 0.000 0.429 388 S N 2.874 118.546 115.700 -0.046 0.000 2.462 388 S HA 0.949 5.419 4.470 -0.001 0.000 0.294 388 S C 0.236 174.780 174.600 -0.093 0.000 1.144 388 S CA 0.655 58.797 58.200 -0.096 0.000 1.088 388 S CB 0.630 63.777 63.200 -0.088 0.000 1.009 388 S HN 2.240 nan 8.310 nan 0.000 0.484 389 G N 3.786 112.488 108.800 -0.164 0.000 2.491 389 G HA2 0.262 4.221 3.960 -0.001 0.000 0.183 389 G HA3 0.262 4.221 3.960 -0.001 0.000 0.183 389 G C -1.494 173.306 174.900 -0.165 0.000 1.221 389 G CA -0.031 45.002 45.100 -0.112 0.000 0.996 389 G HN 1.231 nan 8.290 nan 0.000 0.474 390 N N -1.969 116.710 118.700 -0.035 0.000 3.308 390 N HA 0.328 5.068 4.740 -0.001 0.000 0.276 390 N C 0.827 176.387 175.510 0.084 0.000 1.533 390 N CA 0.184 53.264 53.050 0.050 0.000 0.878 390 N CB 0.803 39.322 38.487 0.053 0.000 1.566 390 N HN 0.735 nan 8.380 nan 0.000 0.546 391 Q N -0.972 118.888 119.800 0.100 0.000 2.096 391 Q HA -0.277 4.063 4.340 -0.001 0.000 0.204 391 Q C 1.379 177.402 176.000 0.038 0.000 0.982 391 Q CA 2.136 57.978 55.803 0.064 0.000 0.850 391 Q CB -0.095 28.660 28.738 0.029 0.000 0.901 391 Q HN 0.634 nan 8.270 nan 0.000 0.422 392 Q N 0.434 120.251 119.800 0.028 0.000 2.050 392 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 392 Q C 2.000 178.010 176.000 0.016 0.000 0.980 392 Q CA 1.726 57.538 55.803 0.016 0.000 0.840 392 Q CB -0.328 28.415 28.738 0.008 0.000 0.898 392 Q HN 0.553 nan 8.270 nan 0.000 0.424 393 L N -0.267 120.967 121.223 0.019 0.000 2.083 393 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 393 L C 2.554 179.432 176.870 0.014 0.000 1.083 393 L CA 1.316 56.164 54.840 0.014 0.000 0.752 393 L CB -0.693 41.373 42.059 0.012 0.000 0.899 393 L HN 0.245 nan 8.230 nan 0.000 0.433 394 S N 0.152 115.865 115.700 0.022 0.000 2.368 394 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 394 S C 1.872 176.478 174.600 0.009 0.000 1.030 394 S CA 1.591 59.803 58.200 0.019 0.000 0.999 394 S CB -0.197 63.026 63.200 0.039 0.000 0.844 394 S HN 0.434 nan 8.310 nan 0.000 0.459 395 N N 1.805 120.514 118.700 0.015 0.000 2.120 395 N HA -0.057 4.682 4.740 -0.001 0.000 0.188 395 N C 1.073 176.587 175.510 0.006 0.000 1.024 395 N CA 1.431 54.489 53.050 0.012 0.000 0.852 395 N CB -0.660 37.834 38.487 0.013 0.000 1.003 395 N HN 0.458 nan 8.380 nan 0.000 0.424 396 D N -0.316 120.087 120.400 0.006 0.000 2.363 396 D HA 0.078 4.717 4.640 -0.001 0.000 0.220 396 D C 0.915 177.217 176.300 0.003 0.000 0.994 396 D CA 0.590 54.593 54.000 0.004 0.000 0.890 396 D CB -0.300 40.503 40.800 0.005 0.000 0.906 396 D HN 0.333 nan 8.370 nan 0.000 0.530 397 G N 1.076 109.876 108.800 0.000 0.000 2.221 397 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.265 397 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.265 397 G C 0.586 175.487 174.900 0.003 0.000 1.041 397 G CA 0.134 45.232 45.100 -0.003 0.000 0.807 397 G HN 0.168 nan 8.290 nan 0.000 0.502 398 M N -0.045 119.558 119.600 0.005 0.000 2.685 398 M HA 0.377 4.856 4.480 -0.001 0.000 0.355 398 M C 1.083 177.388 176.300 0.008 0.000 1.197 398 M CA -0.220 55.085 55.300 0.008 0.000 0.947 398 M CB -0.176 32.430 32.600 0.010 0.000 1.346 398 M HN 0.241 nan 8.290 nan 0.000 0.516 399 L N 0.278 121.504 121.223 0.004 0.000 2.464 399 L HA 0.250 4.589 4.340 -0.001 0.000 0.264 399 L C 0.266 177.139 176.870 0.004 0.000 1.199 399 L CA -0.447 54.393 54.840 0.000 0.000 0.818 399 L CB 0.573 42.631 42.059 -0.002 0.000 1.102 399 L HN -0.152 nan 8.230 nan 0.000 0.473 400 V N 3.461 123.381 119.914 0.009 0.000 2.383 400 V HA 0.330 4.450 4.120 -0.001 0.000 0.275 400 V C 0.201 176.306 176.094 0.018 0.000 1.036 400 V CA -0.264 62.063 62.300 0.045 0.000 0.889 400 V CB 1.308 33.176 31.823 0.074 0.000 0.985 400 V HN 0.416 nan 8.190 nan 0.000 0.459 401 I N 6.219 126.786 120.570 -0.004 0.000 2.336 401 I HA 0.428 4.597 4.170 -0.001 0.000 0.292 401 I C -0.497 175.617 176.117 -0.005 0.000 0.991 401 I CA -0.403 60.836 61.300 -0.103 0.000 1.227 401 I CB 1.376 39.145 38.000 -0.383 0.000 1.366 401 I HN 0.331 nan 8.210 nan 0.000 0.466 402 L N 6.542 127.752 121.223 -0.021 0.000 2.294 402 L HA 0.734 5.074 4.340 -0.001 0.000 0.283 402 L C -0.008 176.848 176.870 -0.023 0.000 1.015 402 L CA -0.428 54.414 54.840 0.003 0.000 0.831 402 L CB 1.385 43.416 42.059 -0.046 0.000 1.217 402 L HN 0.672 nan 8.230 nan 0.000 0.420 403 A N 3.210 126.027 122.820 -0.006 0.000 2.356 403 A HA 1.007 5.326 4.320 -0.001 0.000 0.323 403 A C -0.673 176.800 177.584 -0.185 0.000 1.119 403 A CA -0.379 51.678 52.037 0.033 0.000 0.790 403 A CB 1.947 21.134 19.000 0.313 0.000 1.273 403 A HN 0.789 nan 8.150 nan 0.000 0.452 404 A N -0.142 122.598 122.820 -0.133 0.000 2.604 404 A HA 0.925 5.245 4.320 -0.001 0.000 0.295 404 A C 0.210 177.798 177.584 0.007 0.000 1.067 404 A CA 0.368 52.207 52.037 -0.330 0.000 0.683 404 A CB 0.730 19.580 19.000 -0.250 0.000 1.281 404 A HN 2.829 nan 8.150 nan 0.000 0.407 405 G N 0.490 109.327 108.800 0.062 0.000 2.390 405 G HA2 0.126 4.086 3.960 -0.001 0.000 0.202 405 G HA3 0.126 4.086 3.960 -0.001 0.000 0.202 405 G C -0.741 174.372 174.900 0.355 0.000 1.210 405 G CA 0.151 45.393 45.100 0.237 0.000 1.271 405 G HN 1.195 nan 8.290 nan 0.000 0.543 406 D N 1.188 121.773 120.400 0.307 0.000 2.342 406 D HA 0.349 4.988 4.640 -0.001 0.000 0.260 406 D C 1.575 178.007 176.300 0.220 0.000 1.278 406 D CA -0.256 53.882 54.000 0.230 0.000 0.910 406 D CB 1.391 42.291 40.800 0.167 0.000 1.079 406 D HN 0.484 nan 8.370 nan 0.000 0.496 407 R N 3.449 124.018 120.500 0.114 0.000 2.096 407 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 407 R C 2.014 178.285 176.300 -0.048 0.000 1.127 407 R CA 2.011 58.009 56.100 -0.170 0.000 0.968 407 R CB -0.803 29.348 30.300 -0.249 0.000 0.861 407 R HN 0.515 nan 8.270 nan 0.000 0.440 408 G N 0.750 109.553 108.800 0.006 0.000 2.421 408 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 408 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 408 G C 1.275 176.187 174.900 0.020 0.000 1.171 408 G CA 0.867 45.973 45.100 0.009 0.000 0.775 408 G HN 0.361 nan 8.290 nan 0.000 0.543 409 L N -0.333 120.917 121.223 0.046 0.000 2.083 409 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 409 L C 2.479 179.375 176.870 0.043 0.000 1.083 409 L CA 1.750 56.603 54.840 0.022 0.000 0.752 409 L CB -0.948 41.130 42.059 0.031 0.000 0.899 409 L HN 0.378 nan 8.230 nan 0.000 0.433 410 Y N 0.742 121.057 120.300 0.025 0.000 2.128 410 Y HA -0.278 4.273 4.550 0.001 0.000 0.284 410 Y C 2.367 178.288 175.900 0.035 0.000 1.154 410 Y CA 2.342 60.512 58.100 0.116 0.000 1.149 410 Y CB -0.223 38.303 38.460 0.109 0.000 0.976 410 Y HN 0.405 nan 8.280 nan 0.000 0.505 411 E N -0.276 119.913 120.200 -0.020 0.000 2.110 411 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 411 E C 1.654 178.170 176.600 -0.140 0.000 0.988 411 E CA 1.249 57.585 56.400 -0.107 0.000 0.804 411 E CB -0.167 29.521 29.700 -0.019 0.000 0.745 411 E HN 0.544 nan 8.360 nan 0.000 0.458 412 D N 0.079 120.413 120.400 -0.110 0.000 2.218 412 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 412 D C 1.364 177.562 176.300 -0.170 0.000 0.976 412 D CA 0.718 54.651 54.000 -0.110 0.000 0.853 412 D CB -0.256 40.493 40.800 -0.084 0.000 0.939 412 D HN 0.206 nan 8.370 nan 0.000 0.481 413 C N 0.182 119.302 119.300 -0.300 0.000 2.573 413 C HA 0.118 4.577 4.460 -0.001 0.000 0.273 413 C C 2.690 177.374 174.990 -0.509 0.000 1.346 413 C CA -0.204 58.510 59.018 -0.506 0.000 1.702 413 C CB -1.357 25.757 27.740 -1.043 0.000 1.751 413 C HN 0.294 nan 8.230 nan 0.000 0.583 414 S N 2.275 117.799 115.700 -0.294 0.000 2.359 414 S HA -0.208 4.261 4.470 -0.001 0.000 0.223 414 S C 2.275 176.838 174.600 -0.062 0.000 1.039 414 S CA 2.574 60.675 58.200 -0.164 0.000 1.042 414 S CB -0.260 62.871 63.200 -0.114 0.000 0.915 414 S HN 0.822 nan 8.310 nan 0.000 0.439 415 S N 0.134 115.825 115.700 -0.015 0.000 2.382 415 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 415 S C 2.147 176.810 174.600 0.105 0.000 1.027 415 S CA 1.324 59.584 58.200 0.100 0.000 0.991 415 S CB -1.339 61.974 63.200 0.188 0.000 0.823 415 S HN 0.692 nan 8.310 nan 0.000 0.469 416 C N 0.906 120.167 119.300 -0.064 0.000 2.432 416 C HA 0.110 4.569 4.460 -0.001 0.000 0.277 416 C C 2.463 177.380 174.990 -0.122 0.000 1.249 416 C CA 0.421 59.259 59.018 -0.300 0.000 1.725 416 C CB -1.753 25.759 27.740 -0.380 0.000 2.028 416 C HN 0.552 nan 8.230 nan 0.000 0.477 417 F N 1.165 121.054 119.950 -0.102 0.000 2.186 417 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 417 F C 2.582 178.342 175.800 -0.066 0.000 1.090 417 F CA 1.188 59.135 58.000 -0.087 0.000 1.307 417 F CB -1.328 37.625 39.000 -0.078 0.000 1.019 417 F HN 0.393 nan 8.300 nan 0.000 0.489 418 Q N -0.543 119.336 119.800 0.131 0.000 2.167 418 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 418 Q C 2.448 178.479 176.000 0.052 0.000 0.970 418 Q CA 1.150 56.996 55.803 0.072 0.000 0.855 418 Q CB -0.284 28.485 28.738 0.051 0.000 0.911 418 Q HN 0.378 nan 8.270 nan 0.000 0.438 419 A N 1.536 124.385 122.820 0.047 0.000 1.873 419 A HA -0.167 4.152 4.320 -0.001 0.000 0.215 419 A C 2.080 179.661 177.584 -0.005 0.000 1.186 419 A CA 1.575 53.629 52.037 0.029 0.000 0.616 419 A CB -0.508 18.511 19.000 0.031 0.000 0.823 419 A HN 0.511 nan 8.150 nan 0.000 0.442 420 M N -1.754 117.833 119.600 -0.022 0.000 2.514 420 M HA 0.283 4.762 4.480 -0.001 0.000 0.258 420 M C 0.824 177.123 176.300 -0.002 0.000 1.119 420 M CA 0.961 56.241 55.300 -0.032 0.000 1.111 420 M CB 0.041 32.603 32.600 -0.063 0.000 1.390 420 M HN 0.201 nan 8.290 nan 0.000 0.475 421 G N 0.633 109.444 108.800 0.019 0.000 2.533 421 G HA2 0.351 4.311 3.960 -0.001 0.000 0.304 421 G HA3 0.351 4.311 3.960 -0.001 0.000 0.304 421 G C -0.297 174.609 174.900 0.010 0.000 1.263 421 G CA -0.635 44.472 45.100 0.011 0.000 0.964 421 G HN 0.200 nan 8.290 nan 0.000 0.479 422 K N -0.861 119.542 120.400 0.005 0.000 2.137 422 K HA 0.138 4.457 4.320 -0.001 0.000 0.202 422 K C 0.628 177.223 176.600 -0.008 0.000 1.052 422 K CA 1.270 57.560 56.287 0.005 0.000 0.961 422 K CB 0.166 32.674 32.500 0.013 0.000 0.741 422 K HN 0.492 nan 8.250 nan 0.000 0.452 423 T N -0.932 113.612 114.554 -0.017 0.000 2.786 423 T HA 0.299 4.649 4.350 -0.001 0.000 0.316 423 T C -2.052 172.597 174.700 -0.086 0.000 1.503 423 T CA -0.645 61.413 62.100 -0.070 0.000 1.019 423 T CB 1.611 70.420 68.868 -0.098 0.000 1.415 423 T HN 0.235 nan 8.240 nan 0.000 0.496 424 S N 1.699 117.295 115.700 -0.173 0.000 2.540 424 S HA 0.825 5.295 4.470 -0.001 0.000 0.275 424 S C -1.682 172.807 174.600 -0.185 0.000 1.123 424 S CA -0.707 57.439 58.200 -0.090 0.000 0.907 424 S CB 1.050 64.210 63.200 -0.066 0.000 1.081 424 S HN 0.504 nan 8.310 nan 0.000 0.476 425 F N 2.213 122.193 119.950 0.051 0.000 2.495 425 F HA 0.628 5.154 4.527 -0.001 0.000 0.327 425 F C -0.507 175.284 175.800 -0.015 0.000 1.103 425 F CA -0.937 57.081 58.000 0.030 0.000 0.949 425 F CB 1.760 40.743 39.000 -0.028 0.000 1.142 425 F HN 0.715 nan 8.300 nan 0.000 0.457 426 F N 4.482 124.373 119.950 -0.098 0.000 2.402 426 F HA 0.518 5.044 4.527 -0.002 0.000 0.355 426 F C -0.441 175.281 175.800 -0.130 0.000 1.123 426 F CA -0.585 57.215 58.000 -0.334 0.000 1.021 426 F CB 0.865 39.357 39.000 -0.846 0.000 1.160 426 F HN 0.391 nan 8.300 nan 0.000 0.451 427 L N 6.293 127.092 121.223 -0.707 0.000 2.857 427 L HA 0.470 4.809 4.340 -0.001 0.000 0.249 427 L C 1.041 177.613 176.870 -0.497 0.000 1.172 427 L CA 0.346 54.937 54.840 -0.415 0.000 0.980 427 L CB -0.430 41.469 42.059 -0.266 0.000 1.299 427 L HN 1.002 nan 8.230 nan 0.000 0.535 428 G N 1.439 109.673 108.800 -0.944 0.000 2.601 428 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.224 428 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.224 428 G C -0.255 174.445 174.900 -0.332 0.000 1.171 428 G CA -0.076 44.754 45.100 -0.451 0.000 1.009 428 G HN 0.413 nan 8.290 nan 0.000 0.589 429 E N 0.339 120.463 120.200 -0.126 0.000 2.390 429 E HA 0.458 4.807 4.350 -0.001 0.000 0.261 429 E C 0.448 177.017 176.600 -0.051 0.000 1.076 429 E CA -0.455 55.920 56.400 -0.042 0.000 0.905 429 E CB 1.138 30.829 29.700 -0.015 0.000 0.984 429 E HN 0.698 nan 8.360 nan 0.000 0.427 430 V N 2.866 122.789 119.914 0.015 0.000 2.644 430 V HA 0.171 4.290 4.120 -0.001 0.000 0.305 430 V C 1.450 177.548 176.094 0.007 0.000 1.053 430 V CA 1.691 64.020 62.300 0.049 0.000 1.186 430 V CB -0.117 31.750 31.823 0.073 0.000 0.895 430 V HN 1.067 nan 8.190 nan 0.000 0.490 431 G N 3.865 112.673 108.800 0.013 0.000 2.436 431 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.204 431 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.204 431 G C 0.821 175.702 174.900 -0.032 0.000 1.026 431 G CA 0.292 45.388 45.100 -0.008 0.000 0.658 431 G HN 0.570 nan 8.290 nan 0.000 0.499 432 N N 1.541 120.204 118.700 -0.062 0.000 2.188 432 N HA 0.108 4.848 4.740 -0.001 0.000 0.184 432 N C 2.468 177.922 175.510 -0.095 0.000 1.018 432 N CA 1.957 54.953 53.050 -0.090 0.000 0.858 432 N CB -0.525 37.883 38.487 -0.131 0.000 0.989 432 N HN 0.762 nan 8.380 nan 0.000 0.426 433 A N 0.859 123.623 122.820 -0.092 0.000 1.898 433 A HA 0.071 4.390 4.320 -0.001 0.000 0.216 433 A C 2.346 179.903 177.584 -0.045 0.000 1.181 433 A CA 1.755 53.746 52.037 -0.078 0.000 0.620 433 A CB -0.797 18.166 19.000 -0.063 0.000 0.819 433 A HN 0.294 nan 8.150 nan 0.000 0.442 434 A N 0.057 122.866 122.820 -0.019 0.000 1.877 434 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 434 A C 2.116 179.687 177.584 -0.022 0.000 1.186 434 A CA 1.902 53.936 52.037 -0.006 0.000 0.620 434 A CB -0.457 18.552 19.000 0.014 0.000 0.822 434 A HN 0.549 nan 8.150 nan 0.000 0.443 435 K N -1.592 118.787 120.400 -0.035 0.000 2.057 435 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 435 K C 2.072 178.638 176.600 -0.055 0.000 1.049 435 K CA 1.653 57.915 56.287 -0.041 0.000 0.931 435 K CB -0.248 32.223 32.500 -0.049 0.000 0.714 435 K HN 0.462 nan 8.250 nan 0.000 0.440 436 M N 0.594 120.150 119.600 -0.073 0.000 2.132 436 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 436 M C 2.152 178.401 176.300 -0.085 0.000 1.065 436 M CA 1.474 56.717 55.300 -0.095 0.000 1.122 436 M CB -0.146 32.377 32.600 -0.128 0.000 1.365 436 M HN 0.052 nan 8.290 nan 0.000 0.411 437 M N -0.139 119.421 119.600 -0.066 0.000 2.117 437 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 437 M C 1.734 178.015 176.300 -0.032 0.000 1.065 437 M CA 1.850 57.119 55.300 -0.051 0.000 1.114 437 M CB -0.690 31.894 32.600 -0.027 0.000 1.361 437 M HN 0.377 nan 8.290 nan 0.000 0.408 438 L N -1.004 120.206 121.223 -0.021 0.000 2.083 438 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 438 L C 2.298 179.160 176.870 -0.014 0.000 1.083 438 L CA 1.149 55.985 54.840 -0.006 0.000 0.752 438 L CB -0.672 41.386 42.059 -0.002 0.000 0.899 438 L HN 0.338 nan 8.230 nan 0.000 0.433 439 I N -1.166 119.383 120.570 -0.034 0.000 2.233 439 I HA -0.223 3.946 4.170 -0.001 0.000 0.243 439 I C 2.456 178.542 176.117 -0.051 0.000 1.093 439 I CA 0.794 62.071 61.300 -0.039 0.000 1.380 439 I CB -0.245 37.720 38.000 -0.058 0.000 1.067 439 I HN -0.026 nan 8.210 nan 0.000 0.413 440 V N 1.429 121.299 119.914 -0.073 0.000 2.282 440 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 440 V C 2.107 178.155 176.094 -0.077 0.000 1.057 440 V CA 2.107 64.351 62.300 -0.094 0.000 1.032 440 V CB -0.877 30.878 31.823 -0.113 0.000 0.645 440 V HN 0.468 nan 8.190 nan 0.000 0.447 441 N N -0.681 117.992 118.700 -0.044 0.000 2.331 441 N HA -0.088 4.651 4.740 -0.001 0.000 0.180 441 N C 1.703 177.221 175.510 0.013 0.000 1.019 441 N CA 1.333 54.379 53.050 -0.008 0.000 0.881 441 N CB -0.364 38.151 38.487 0.047 0.000 0.972 441 N HN 0.522 nan 8.380 nan 0.000 0.435 442 M N 0.371 119.976 119.600 0.009 0.000 2.086 442 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 442 M C 1.580 177.902 176.300 0.036 0.000 1.067 442 M CA 1.326 56.643 55.300 0.027 0.000 1.116 442 M CB 0.008 32.622 32.600 0.024 0.000 1.348 442 M HN -0.127 nan 8.290 nan 0.000 0.407 443 V N 0.631 120.544 119.914 -0.002 0.000 2.287 443 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 443 V C 2.272 178.364 176.094 -0.002 0.000 1.053 443 V CA 2.150 64.440 62.300 -0.017 0.000 1.027 443 V CB -0.854 30.921 31.823 -0.080 0.000 0.646 443 V HN 0.582 nan 8.190 nan 0.000 0.447 444 Q N -0.277 119.488 119.800 -0.058 0.000 2.050 444 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 444 Q C 2.348 178.421 176.000 0.122 0.000 0.980 444 Q CA 1.911 57.647 55.803 -0.111 0.000 0.840 444 Q CB -0.605 28.032 28.738 -0.168 0.000 0.898 444 Q HN 0.713 nan 8.270 nan 0.000 0.424 445 G N -0.611 108.276 108.800 0.146 0.000 2.418 445 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 445 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 445 G C 1.490 176.603 174.900 0.355 0.000 1.158 445 G CA 0.966 46.201 45.100 0.225 0.000 0.771 445 G HN 0.266 nan 8.290 nan 0.000 0.545 446 S N 0.201 116.057 115.700 0.261 0.000 2.368 446 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 446 S C 1.913 176.704 174.600 0.320 0.000 1.030 446 S CA 0.988 59.352 58.200 0.272 0.000 0.999 446 S CB -0.354 62.960 63.200 0.190 0.000 0.844 446 S HN 0.356 nan 8.310 nan 0.000 0.459 447 F N 2.028 122.056 119.950 0.130 0.000 2.134 447 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 447 F C 2.145 178.089 175.800 0.240 0.000 1.097 447 F CA 1.277 59.358 58.000 0.135 0.000 1.264 447 F CB -0.622 38.407 39.000 0.049 0.000 1.001 447 F HN 0.141 nan 8.300 nan 0.000 0.479 448 M N 0.775 120.551 119.600 0.293 0.000 2.108 448 M HA -0.085 4.394 4.480 -0.001 0.000 0.261 448 M C 2.286 178.658 176.300 0.119 0.000 1.066 448 M CA 2.056 57.500 55.300 0.239 0.000 1.107 448 M CB -1.133 31.746 32.600 0.466 0.000 1.356 448 M HN 0.157 nan 8.290 nan 0.000 0.406 449 A N -1.212 121.725 122.820 0.195 0.000 1.883 449 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 449 A C 2.240 179.851 177.584 0.045 0.000 1.186 449 A CA 2.525 54.638 52.037 0.126 0.000 0.624 449 A CB -1.506 17.613 19.000 0.199 0.000 0.822 449 A HN 0.574 nan 8.150 nan 0.000 0.444 450 T N 0.231 114.817 114.554 0.053 0.000 2.746 450 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 450 T C 1.797 176.424 174.700 -0.122 0.000 1.039 450 T CA 1.563 63.666 62.100 0.005 0.000 1.142 450 T CB -0.429 68.513 68.868 0.122 0.000 0.866 450 T HN 0.427 nan 8.240 nan 0.000 0.444 451 I N 1.230 121.662 120.570 -0.230 0.000 2.179 451 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 451 I C 2.892 178.912 176.117 -0.161 0.000 1.088 451 I CA 1.176 62.327 61.300 -0.249 0.000 1.357 451 I CB -0.458 37.335 38.000 -0.345 0.000 1.051 451 I HN 0.196 nan 8.210 nan 0.000 0.409 452 A N 0.142 122.872 122.820 -0.150 0.000 1.902 452 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 452 A C 2.286 179.546 177.584 -0.541 0.000 1.181 452 A CA 2.011 53.955 52.037 -0.154 0.000 0.623 452 A CB -0.646 18.309 19.000 -0.075 0.000 0.818 452 A HN 0.501 nan 8.150 nan 0.000 0.443 453 E N -0.643 119.109 120.200 -0.747 0.000 2.077 453 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 453 E C 2.035 178.433 176.600 -0.336 0.000 0.989 453 E CA 1.073 56.984 56.400 -0.815 0.000 0.800 453 E CB -0.397 29.071 29.700 -0.387 0.000 0.746 453 E HN 0.518 nan 8.360 nan 0.000 0.452 454 G N 0.797 109.478 108.800 -0.197 0.000 2.404 454 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 454 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 454 G C 1.543 176.406 174.900 -0.061 0.000 1.174 454 G CA 0.576 45.621 45.100 -0.092 0.000 0.780 454 G HN 0.186 nan 8.290 nan 0.000 0.537 455 L N 1.159 122.356 121.223 -0.043 0.000 2.056 455 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 455 L C 3.362 180.271 176.870 0.064 0.000 1.078 455 L CA 1.763 56.627 54.840 0.039 0.000 0.749 455 L CB -0.762 41.363 42.059 0.111 0.000 0.901 455 L HN 0.418 nan 8.230 nan 0.000 0.433 456 T N -2.092 112.458 114.554 -0.008 0.000 2.821 456 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 456 T C 1.834 176.517 174.700 -0.028 0.000 1.046 456 T CA 0.817 62.883 62.100 -0.055 0.000 1.139 456 T CB -0.464 68.282 68.868 -0.202 0.000 0.871 456 T HN 0.109 nan 8.240 nan 0.000 0.454 457 L N 1.895 123.093 121.223 -0.042 0.000 2.046 457 L HA 0.214 4.554 4.340 -0.001 0.000 0.208 457 L C 2.844 179.709 176.870 -0.008 0.000 1.077 457 L CA 1.661 56.494 54.840 -0.011 0.000 0.747 457 L CB -1.289 40.763 42.059 -0.013 0.000 0.896 457 L HN 0.365 nan 8.230 nan 0.000 0.432 458 A N -1.061 121.756 122.820 -0.006 0.000 1.877 458 A HA -0.289 4.030 4.320 -0.001 0.000 0.216 458 A C 2.251 179.836 177.584 0.001 0.000 1.186 458 A CA 1.782 53.819 52.037 0.000 0.000 0.620 458 A CB -0.763 18.240 19.000 0.006 0.000 0.822 458 A HN 0.559 nan 8.150 nan 0.000 0.443 459 Q N -0.004 119.802 119.800 0.010 0.000 2.030 459 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 459 Q C 1.806 177.790 176.000 -0.027 0.000 0.986 459 Q CA 2.518 58.326 55.803 0.008 0.000 0.843 459 Q CB -0.790 27.971 28.738 0.038 0.000 0.904 459 Q HN 0.301 nan 8.270 nan 0.000 0.420 460 V N 0.385 120.266 119.914 -0.053 0.000 2.970 460 V HA -0.123 3.996 4.120 -0.001 0.000 0.260 460 V C 1.729 177.782 176.094 -0.069 0.000 1.100 460 V CA 1.873 64.109 62.300 -0.108 0.000 1.122 460 V CB -0.643 31.086 31.823 -0.157 0.000 0.721 460 V HN 0.712 nan 8.190 nan 0.000 0.483 461 T N -3.085 111.447 114.554 -0.036 0.000 3.176 461 T HA 0.419 4.768 4.350 -0.001 0.000 0.263 461 T C 1.337 176.027 174.700 -0.017 0.000 1.021 461 T CA 0.481 62.567 62.100 -0.022 0.000 0.905 461 T CB 0.513 69.375 68.868 -0.010 0.000 1.057 461 T HN 0.729 nan 8.240 nan 0.000 0.558 462 G N 1.248 110.036 108.800 -0.020 0.000 2.148 462 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.254 462 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.254 462 G C -0.073 174.823 174.900 -0.007 0.000 0.981 462 G CA -0.120 44.972 45.100 -0.014 0.000 0.670 462 G HN 0.618 nan 8.290 nan 0.000 0.528 463 Q N 0.118 119.915 119.800 -0.005 0.000 2.212 463 Q HA 0.602 4.942 4.340 -0.001 0.000 0.238 463 Q C 0.403 176.403 176.000 0.000 0.000 0.955 463 Q CA -0.036 55.765 55.803 -0.002 0.000 0.906 463 Q CB 1.512 30.250 28.738 -0.000 0.000 1.215 463 Q HN 0.433 nan 8.270 nan 0.000 0.478 464 S N 0.603 116.302 115.700 -0.000 0.000 2.465 464 S HA 0.081 4.550 4.470 -0.001 0.000 0.279 464 S C 0.822 175.422 174.600 -0.001 0.000 1.201 464 S CA -0.201 57.998 58.200 -0.001 0.000 1.053 464 S CB 0.567 63.765 63.200 -0.004 0.000 0.953 464 S HN 0.461 nan 8.310 nan 0.000 0.488 465 Q N 2.578 122.379 119.800 0.002 0.000 2.124 465 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 465 Q C 1.952 177.943 176.000 -0.015 0.000 0.977 465 Q CA 1.646 57.448 55.803 -0.001 0.000 0.850 465 Q CB -0.195 28.546 28.738 0.005 0.000 0.901 465 Q HN 0.848 nan 8.270 nan 0.000 0.429 466 Q N 0.339 120.128 119.800 -0.018 0.000 2.084 466 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 466 Q C 1.775 177.766 176.000 -0.016 0.000 0.978 466 Q CA 2.139 57.928 55.803 -0.023 0.000 0.844 466 Q CB -0.299 28.425 28.738 -0.024 0.000 0.898 466 Q HN 0.296 nan 8.270 nan 0.000 0.426 467 T N 0.864 115.412 114.554 -0.010 0.000 2.821 467 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 467 T C 1.577 176.276 174.700 -0.002 0.000 1.046 467 T CA 0.983 63.080 62.100 -0.005 0.000 1.139 467 T CB -0.313 68.553 68.868 -0.003 0.000 0.871 467 T HN 0.245 nan 8.240 nan 0.000 0.454 468 L N 1.207 122.429 121.223 -0.002 0.000 2.042 468 L HA 0.011 4.350 4.340 -0.001 0.000 0.210 468 L C 2.144 179.015 176.870 0.002 0.000 1.076 468 L CA 1.484 56.324 54.840 0.001 0.000 0.749 468 L CB -0.837 41.222 42.059 0.000 0.000 0.893 468 L HN 0.167 nan 8.230 nan 0.000 0.432 469 L N -0.455 120.763 121.223 -0.007 0.000 2.046 469 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 469 L C 2.045 178.915 176.870 0.000 0.000 1.077 469 L CA 1.889 56.724 54.840 -0.008 0.000 0.747 469 L CB -1.037 41.007 42.059 -0.026 0.000 0.896 469 L HN 0.320 nan 8.230 nan 0.000 0.432 470 D N -0.270 120.129 120.400 -0.003 0.000 2.123 470 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 470 D C 2.316 178.621 176.300 0.008 0.000 0.992 470 D CA 1.905 55.906 54.000 0.001 0.000 0.833 470 D CB -0.173 40.626 40.800 -0.002 0.000 0.954 470 D HN 0.440 nan 8.370 nan 0.000 0.455 471 I N 0.457 121.033 120.570 0.010 0.000 2.202 471 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 471 I C 2.450 178.581 176.117 0.024 0.000 1.091 471 I CA 0.648 61.957 61.300 0.015 0.000 1.368 471 I CB -0.160 37.849 38.000 0.015 0.000 1.058 471 I HN -0.044 nan 8.210 nan 0.000 0.410 472 L N 0.488 121.729 121.223 0.029 0.000 2.042 472 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 472 L C 2.207 179.105 176.870 0.047 0.000 1.076 472 L CA 1.250 56.118 54.840 0.047 0.000 0.749 472 L CB -0.763 41.331 42.059 0.059 0.000 0.893 472 L HN 0.349 nan 8.230 nan 0.000 0.432 473 N N -0.435 118.286 118.700 0.035 0.000 2.364 473 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 473 N C 1.755 177.280 175.510 0.026 0.000 1.022 473 N CA 0.869 53.938 53.050 0.031 0.000 0.883 473 N CB -0.061 38.439 38.487 0.020 0.000 0.965 473 N HN 0.401 nan 8.380 nan 0.000 0.438 474 Q N -0.047 119.766 119.800 0.022 0.000 2.432 474 Q HA 0.134 4.473 4.340 -0.001 0.000 0.205 474 Q C 1.103 177.116 176.000 0.021 0.000 0.945 474 Q CA 0.117 55.931 55.803 0.018 0.000 0.924 474 Q CB -0.039 28.708 28.738 0.014 0.000 1.016 474 Q HN 0.232 nan 8.270 nan 0.000 0.503 475 G N -0.060 108.756 108.800 0.028 0.000 2.537 475 G HA2 0.128 4.087 3.960 -0.001 0.000 0.297 475 G HA3 0.128 4.087 3.960 -0.001 0.000 0.297 475 G C 0.621 175.538 174.900 0.029 0.000 1.310 475 G CA -0.320 44.797 45.100 0.028 0.000 1.027 475 G HN -0.040 nan 8.290 nan 0.000 0.505 476 Q N -0.812 119.002 119.800 0.024 0.000 2.297 476 Q HA 0.074 4.413 4.340 -0.001 0.000 0.204 476 Q C 2.368 178.379 176.000 0.019 0.000 0.962 476 Q CA 0.439 56.252 55.803 0.017 0.000 0.879 476 Q CB -0.082 28.661 28.738 0.008 0.000 0.947 476 Q HN 0.465 nan 8.270 nan 0.000 0.462 477 L N 0.701 121.946 121.223 0.037 0.000 2.599 477 L HA 0.121 4.461 4.340 -0.001 0.000 0.230 477 L C 0.522 177.443 176.870 0.085 0.000 1.141 477 L CA -0.389 54.482 54.840 0.052 0.000 0.877 477 L CB -0.160 41.959 42.059 0.099 0.000 1.009 477 L HN -0.041 nan 8.230 nan 0.000 0.447 478 A N 0.511 123.373 122.820 0.070 0.000 2.566 478 A HA 0.271 4.590 4.320 -0.001 0.000 0.245 478 A C 0.443 178.077 177.584 0.083 0.000 1.056 478 A CA 0.619 52.703 52.037 0.078 0.000 0.757 478 A CB -0.100 18.930 19.000 0.051 0.000 0.979 478 A HN 0.394 nan 8.150 nan 0.000 0.508 479 S N 1.783 117.556 115.700 0.121 0.000 2.579 479 S HA 0.572 5.041 4.470 -0.001 0.000 0.272 479 S C 0.657 175.341 174.600 0.140 0.000 1.141 479 S CA -0.532 57.746 58.200 0.130 0.000 0.843 479 S CB 0.695 63.997 63.200 0.170 0.000 1.122 479 S HN 0.474 nan 8.310 nan 0.000 0.468 480 I N 0.449 121.093 120.570 0.123 0.000 2.194 480 I HA -0.147 4.022 4.170 -0.001 0.000 0.246 480 I C 2.189 178.387 176.117 0.136 0.000 1.093 480 I CA 1.839 63.201 61.300 0.103 0.000 1.355 480 I CB -0.380 37.672 38.000 0.088 0.000 1.046 480 I HN 0.727 nan 8.210 nan 0.000 0.413 481 F N 1.254 121.242 119.950 0.064 0.000 2.046 481 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 481 F C 2.286 178.139 175.800 0.090 0.000 1.123 481 F CA 1.781 59.833 58.000 0.086 0.000 1.199 481 F CB -0.376 38.706 39.000 0.138 0.000 0.972 481 F HN -0.058 nan 8.300 nan 0.000 0.474 482 L N 0.829 122.259 121.223 0.345 0.000 2.012 482 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 482 L C 1.932 178.800 176.870 -0.004 0.000 1.073 482 L CA 2.552 57.505 54.840 0.188 0.000 0.748 482 L CB -1.274 40.970 42.059 0.309 0.000 0.891 482 L HN 0.320 nan 8.230 nan 0.000 0.431 483 D N -1.740 118.669 120.400 0.014 0.000 2.097 483 D HA -0.237 4.403 4.640 -0.001 0.000 0.197 483 D C 2.157 178.403 176.300 -0.089 0.000 0.984 483 D CA 1.173 55.156 54.000 -0.029 0.000 0.826 483 D CB 0.012 40.810 40.800 -0.004 0.000 0.973 483 D HN 0.397 nan 8.370 nan 0.000 0.460 484 Q N 0.139 119.874 119.800 -0.110 0.000 2.020 484 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 484 Q C 1.845 177.712 176.000 -0.220 0.000 0.982 484 Q CA 1.561 57.275 55.803 -0.147 0.000 0.838 484 Q CB -0.014 28.646 28.738 -0.130 0.000 0.899 484 Q HN 0.033 nan 8.270 nan 0.000 0.423 485 K N -0.447 119.750 120.400 -0.337 0.000 2.147 485 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 485 K C 2.233 178.681 176.600 -0.253 0.000 1.049 485 K CA 1.063 57.139 56.287 -0.352 0.000 0.936 485 K CB -0.903 31.261 32.500 -0.559 0.000 0.722 485 K HN 0.307 nan 8.250 nan 0.000 0.446 486 C N 1.013 120.187 119.300 -0.210 0.000 2.446 486 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 486 C C 2.758 177.635 174.990 -0.188 0.000 1.275 486 C CA 0.460 59.374 59.018 -0.174 0.000 1.727 486 C CB -0.587 27.082 27.740 -0.119 0.000 2.010 486 C HN 0.534 nan 8.230 nan 0.000 0.486 487 Q N 0.735 120.433 119.800 -0.170 0.000 2.124 487 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 487 Q C 1.956 177.821 176.000 -0.226 0.000 0.977 487 Q CA 1.346 57.049 55.803 -0.166 0.000 0.850 487 Q CB -0.192 28.469 28.738 -0.128 0.000 0.901 487 Q HN 0.656 nan 8.270 nan 0.000 0.429 488 N N 0.786 119.325 118.700 -0.267 0.000 2.036 488 N HA -0.175 4.564 4.740 -0.001 0.000 0.195 488 N C 1.740 176.903 175.510 -0.578 0.000 1.037 488 N CA 1.283 54.102 53.050 -0.384 0.000 0.855 488 N CB -0.345 37.931 38.487 -0.352 0.000 1.033 488 N HN 0.226 nan 8.380 nan 0.000 0.423 489 I N 0.775 121.039 120.570 -0.510 0.000 2.226 489 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 489 I C 2.029 177.875 176.117 -0.453 0.000 1.100 489 I CA 0.827 61.771 61.300 -0.594 0.000 1.374 489 I CB -0.210 37.463 38.000 -0.546 0.000 1.057 489 I HN 0.086 nan 8.210 nan 0.000 0.413 490 L N -0.164 120.875 121.223 -0.307 0.000 2.131 490 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 490 L C 2.140 178.901 176.870 -0.181 0.000 1.092 490 L CA 1.322 56.042 54.840 -0.200 0.000 0.759 490 L CB -0.464 41.510 42.059 -0.142 0.000 0.903 490 L HN 0.357 nan 8.230 nan 0.000 0.435 491 Q N -0.405 119.259 119.800 -0.226 0.000 2.403 491 Q HA 0.105 4.445 4.340 -0.001 0.000 0.203 491 Q C 1.274 177.148 176.000 -0.210 0.000 0.932 491 Q CA 0.459 56.150 55.803 -0.187 0.000 0.945 491 Q CB 0.497 29.128 28.738 -0.178 0.000 1.045 491 Q HN 0.557 nan 8.270 nan 0.000 0.511 492 G N 2.572 111.189 108.800 -0.305 0.000 2.203 492 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.263 492 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.263 492 G C -0.188 174.474 174.900 -0.396 0.000 1.012 492 G CA 0.574 45.514 45.100 -0.265 0.000 0.749 492 G HN 0.440 nan 8.290 nan 0.000 0.512 493 N N -0.593 117.743 118.700 -0.606 0.000 2.527 493 N HA 0.598 5.337 4.740 -0.001 0.000 0.236 493 N C 0.204 175.367 175.510 -0.578 0.000 0.999 493 N CA -0.921 51.879 53.050 -0.417 0.000 0.935 493 N CB 0.091 38.421 38.487 -0.263 0.000 1.132 493 N HN 0.039 nan 8.380 nan 0.000 0.511 494 F N 0.919 120.854 119.950 -0.025 0.000 2.772 494 F HA 0.171 4.698 4.527 -0.001 0.000 0.302 494 F C 0.711 176.514 175.800 0.005 0.000 1.136 494 F CA -0.626 57.370 58.000 -0.008 0.000 1.322 494 F CB -0.265 38.743 39.000 0.014 0.000 0.967 494 F HN 0.277 nan 8.300 nan 0.000 0.513 495 K N 1.272 121.723 120.400 0.085 0.000 2.451 495 K HA 0.189 4.509 4.320 -0.001 0.000 0.280 495 K C -2.859 173.762 176.600 0.035 0.000 1.020 495 K CA -1.376 54.944 56.287 0.056 0.000 1.008 495 K CB -0.246 32.261 32.500 0.012 0.000 0.917 495 K HN 0.065 nan 8.250 nan 0.000 0.478 496 P HA 0.188 nan 4.420 nan 0.000 0.276 496 P C -0.576 176.657 177.300 -0.112 0.000 1.253 496 P CA 0.038 63.090 63.100 -0.079 0.000 0.766 496 P CB 1.188 32.727 31.700 -0.269 0.000 0.845 497 D N 1.884 122.271 120.400 -0.021 0.000 2.323 497 D HA 0.108 4.748 4.640 -0.001 0.000 0.218 497 D C -0.617 175.775 176.300 0.154 0.000 0.973 497 D CA 0.692 54.712 54.000 0.033 0.000 0.890 497 D CB 0.161 40.994 40.800 0.054 0.000 1.011 497 D HN 0.220 nan 8.370 nan 0.000 0.499 498 F N 0.794 120.719 119.950 -0.041 0.000 2.579 498 F HA 0.291 4.817 4.527 -0.001 0.000 0.325 498 F C -1.129 174.692 175.800 0.035 0.000 1.162 498 F CA -1.174 56.837 58.000 0.019 0.000 0.946 498 F CB 0.595 39.672 39.000 0.128 0.000 1.211 498 F HN -0.254 nan 8.300 nan 0.000 0.447 499 Y N 5.500 125.604 120.300 -0.326 0.000 2.712 499 Y HA -0.019 4.530 4.550 -0.001 0.000 0.333 499 Y C 1.436 177.158 175.900 -0.296 0.000 1.225 499 Y CA 0.521 58.385 58.100 -0.394 0.000 1.499 499 Y CB 0.494 38.456 38.460 -0.830 0.000 1.288 499 Y HN 0.731 nan 8.280 nan 0.000 0.575 500 L N 3.733 125.004 121.223 0.081 0.000 2.046 500 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 500 L C 2.311 179.197 176.870 0.026 0.000 1.077 500 L CA 1.762 56.677 54.840 0.125 0.000 0.747 500 L CB -0.334 41.837 42.059 0.188 0.000 0.896 500 L HN 0.779 nan 8.230 nan 0.000 0.432 501 K N -1.525 118.829 120.400 -0.077 0.000 2.152 501 K HA -0.242 4.078 4.320 -0.001 0.000 0.206 501 K C 1.846 178.463 176.600 0.028 0.000 1.048 501 K CA 1.672 57.912 56.287 -0.079 0.000 0.933 501 K CB -0.748 31.641 32.500 -0.185 0.000 0.721 501 K HN 0.292 nan 8.250 nan 0.000 0.447 502 Y N 0.995 121.212 120.300 -0.139 0.000 2.263 502 Y HA -0.052 4.498 4.550 -0.001 0.000 0.292 502 Y C 2.247 178.075 175.900 -0.119 0.000 1.130 502 Y CA -0.263 57.711 58.100 -0.209 0.000 1.179 502 Y CB -0.567 37.576 38.460 -0.529 0.000 0.998 502 Y HN 0.022 nan 8.280 nan 0.000 0.532 503 I N 0.029 120.629 120.570 0.051 0.000 2.394 503 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 503 I C 2.490 178.505 176.117 -0.169 0.000 1.136 503 I CA 1.314 62.631 61.300 0.030 0.000 1.425 503 I CB -0.513 37.485 38.000 -0.003 0.000 1.079 503 I HN 0.164 nan 8.210 nan 0.000 0.425 504 Q N 0.761 120.447 119.800 -0.189 0.000 2.172 504 Q HA -0.246 4.093 4.340 -0.001 0.000 0.200 504 Q C 2.224 178.209 176.000 -0.025 0.000 0.964 504 Q CA 1.478 57.198 55.803 -0.139 0.000 0.855 504 Q CB -0.185 28.544 28.738 -0.015 0.000 0.918 504 Q HN 0.535 nan 8.270 nan 0.000 0.444 505 K N 0.234 120.648 120.400 0.024 0.000 2.026 505 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 505 K C 1.258 177.878 176.600 0.034 0.000 1.048 505 K CA 1.695 58.009 56.287 0.044 0.000 0.929 505 K CB 0.010 32.556 32.500 0.077 0.000 0.713 505 K HN 0.106 nan 8.250 nan 0.000 0.439 506 D N 1.094 121.520 120.400 0.044 0.000 2.144 506 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 506 D C 2.095 178.410 176.300 0.025 0.000 0.978 506 D CA 0.840 54.869 54.000 0.048 0.000 0.833 506 D CB -0.137 40.721 40.800 0.096 0.000 0.961 506 D HN 0.238 nan 8.370 nan 0.000 0.470 507 L N 0.413 121.635 121.223 -0.002 0.000 2.017 507 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 507 L C 2.640 179.524 176.870 0.023 0.000 1.073 507 L CA 0.996 55.839 54.840 0.006 0.000 0.745 507 L CB -0.260 41.789 42.059 -0.017 0.000 0.894 507 L HN -0.039 nan 8.230 nan 0.000 0.432 508 R N 0.533 121.045 120.500 0.021 0.000 2.091 508 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 508 R C 2.253 178.568 176.300 0.025 0.000 1.136 508 R CA 1.566 57.682 56.100 0.027 0.000 0.959 508 R CB -0.277 30.039 30.300 0.027 0.000 0.856 508 R HN 0.299 nan 8.270 nan 0.000 0.437 509 L N 0.169 121.407 121.223 0.024 0.000 2.109 509 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 509 L C 2.752 179.635 176.870 0.021 0.000 1.086 509 L CA 1.022 55.875 54.840 0.021 0.000 0.760 509 L CB -0.522 41.549 42.059 0.021 0.000 0.910 509 L HN 0.346 nan 8.230 nan 0.000 0.437 510 A N 0.567 123.401 122.820 0.023 0.000 1.902 510 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 510 A C 2.212 179.816 177.584 0.033 0.000 1.181 510 A CA 1.560 53.612 52.037 0.025 0.000 0.623 510 A CB -0.665 18.351 19.000 0.027 0.000 0.818 510 A HN 0.340 nan 8.150 nan 0.000 0.443 511 I N -0.217 120.375 120.570 0.036 0.000 2.226 511 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 511 I C 2.922 179.059 176.117 0.033 0.000 1.100 511 I CA 1.042 62.365 61.300 0.038 0.000 1.374 511 I CB -0.291 37.731 38.000 0.036 0.000 1.057 511 I HN 0.361 nan 8.210 nan 0.000 0.413 512 A N 0.531 123.367 122.820 0.027 0.000 1.972 512 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 512 A C 2.231 179.828 177.584 0.021 0.000 1.169 512 A CA 1.378 53.428 52.037 0.022 0.000 0.635 512 A CB -0.665 18.345 19.000 0.018 0.000 0.810 512 A HN 0.383 nan 8.150 nan 0.000 0.446 513 L N 0.113 121.348 121.223 0.021 0.000 2.056 513 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 513 L C 2.381 179.267 176.870 0.027 0.000 1.078 513 L CA 2.327 57.176 54.840 0.015 0.000 0.749 513 L CB -1.136 40.927 42.059 0.007 0.000 0.901 513 L HN 0.285 nan 8.230 nan 0.000 0.433 514 G N -1.135 107.695 108.800 0.049 0.000 2.422 514 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 514 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 514 G C 1.445 176.389 174.900 0.075 0.000 1.146 514 G CA 0.761 45.915 45.100 0.091 0.000 0.769 514 G HN 0.502 nan 8.290 nan 0.000 0.547 515 D N 1.125 121.553 120.400 0.046 0.000 2.104 515 D HA -0.121 4.518 4.640 -0.001 0.000 0.194 515 D C 2.770 179.087 176.300 0.029 0.000 0.994 515 D CA 1.305 55.325 54.000 0.033 0.000 0.830 515 D CB -0.155 40.658 40.800 0.023 0.000 0.959 515 D HN 0.244 nan 8.370 nan 0.000 0.452 516 A N 0.423 123.257 122.820 0.024 0.000 1.978 516 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 516 A C 2.095 179.688 177.584 0.016 0.000 1.170 516 A CA 1.861 53.907 52.037 0.015 0.000 0.636 516 A CB -0.322 18.682 19.000 0.007 0.000 0.810 516 A HN 0.310 nan 8.150 nan 0.000 0.448 517 V N -4.730 115.199 119.914 0.026 0.000 3.043 517 V HA 0.304 4.423 4.120 -0.001 0.000 0.357 517 V C -0.058 176.070 176.094 0.057 0.000 1.372 517 V CA -0.098 62.218 62.300 0.027 0.000 1.214 517 V CB -1.127 30.699 31.823 0.005 0.000 1.224 517 V HN 0.436 nan 8.190 nan 0.000 0.507 518 N N 1.488 120.222 118.700 0.056 0.000 2.721 518 N HA -0.261 4.479 4.740 -0.001 0.000 0.249 518 N C -0.247 175.321 175.510 0.097 0.000 1.072 518 N CA 1.614 54.698 53.050 0.057 0.000 0.710 518 N CB -1.999 36.511 38.487 0.040 0.000 0.993 518 N HN 0.993 nan 8.380 nan 0.000 0.547 519 H N -0.066 119.003 119.070 -0.001 0.000 2.638 519 H HA 0.439 4.995 4.556 -0.001 0.000 0.303 519 H C -2.361 172.968 175.328 0.002 0.000 1.034 519 H CA -1.735 54.312 56.048 -0.001 0.000 1.225 519 H CB 0.941 30.701 29.762 -0.004 0.000 1.394 519 H HN -0.060 nan 8.280 nan 0.000 0.477 520 P HA 0.066 nan 4.420 nan 0.000 0.265 520 P C -0.547 176.620 177.300 -0.220 0.000 1.193 520 P CA -0.051 62.932 63.100 -0.195 0.000 0.765 520 P CB 0.688 32.284 31.700 -0.174 0.000 0.823 521 T N -0.647 113.866 114.554 -0.068 0.000 3.585 521 T HA 0.280 4.629 4.350 -0.001 0.000 0.252 521 T C -1.867 172.836 174.700 0.004 0.000 1.382 521 T CA -1.575 60.519 62.100 -0.010 0.000 1.584 521 T CB 0.452 69.350 68.868 0.050 0.000 0.892 521 T HN 0.174 nan 8.240 nan 0.000 0.671 522 P HA -0.038 nan 4.420 nan 0.000 0.219 522 P C 1.472 178.791 177.300 0.032 0.000 1.150 522 P CA 0.581 63.685 63.100 0.007 0.000 0.814 522 P CB 0.184 31.881 31.700 -0.005 0.000 0.787 523 M N 0.464 120.088 119.600 0.040 0.000 2.086 523 M HA -0.035 4.445 4.480 -0.001 0.000 0.261 523 M C 2.271 178.621 176.300 0.085 0.000 1.067 523 M CA 1.787 57.126 55.300 0.065 0.000 1.116 523 M CB -1.614 31.026 32.600 0.067 0.000 1.348 523 M HN -0.100 nan 8.290 nan 0.000 0.407 524 A N -0.587 122.279 122.820 0.076 0.000 1.902 524 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 524 A C 2.347 179.982 177.584 0.085 0.000 1.181 524 A CA 2.164 54.253 52.037 0.086 0.000 0.623 524 A CB -1.370 17.671 19.000 0.068 0.000 0.818 524 A HN 0.545 nan 8.150 nan 0.000 0.443 525 A N -0.133 122.724 122.820 0.062 0.000 1.908 525 A HA 0.107 4.426 4.320 -0.001 0.000 0.218 525 A C 2.528 180.149 177.584 0.063 0.000 1.181 525 A CA 2.335 54.404 52.037 0.053 0.000 0.627 525 A CB -1.080 17.940 19.000 0.033 0.000 0.818 525 A HN 1.089 nan 8.150 nan 0.000 0.445 526 A N -0.178 122.682 122.820 0.066 0.000 1.877 526 A HA 0.153 4.473 4.320 -0.001 0.000 0.216 526 A C 2.549 180.192 177.584 0.098 0.000 1.186 526 A CA 2.245 54.322 52.037 0.067 0.000 0.620 526 A CB -1.155 17.885 19.000 0.067 0.000 0.822 526 A HN 1.129 nan 8.150 nan 0.000 0.443 527 A N 0.303 123.211 122.820 0.146 0.000 1.908 527 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 527 A C 1.984 179.753 177.584 0.309 0.000 1.181 527 A CA 2.308 54.488 52.037 0.238 0.000 0.627 527 A CB -0.824 18.355 19.000 0.299 0.000 0.818 527 A HN 0.620 nan 8.150 nan 0.000 0.445 528 N N -0.094 118.738 118.700 0.220 0.000 2.104 528 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 528 N C 1.556 177.163 175.510 0.161 0.000 1.024 528 N CA 1.802 54.968 53.050 0.194 0.000 0.853 528 N CB -0.206 38.344 38.487 0.106 0.000 1.008 528 N HN 0.443 nan 8.380 nan 0.000 0.424 529 E N -0.176 120.081 120.200 0.095 0.000 2.150 529 E HA -0.057 4.293 4.350 -0.001 0.000 0.193 529 E C 2.105 178.707 176.600 0.003 0.000 0.985 529 E CA 0.518 56.942 56.400 0.040 0.000 0.814 529 E CB -0.352 29.354 29.700 0.011 0.000 0.752 529 E HN 0.257 nan 8.360 nan 0.000 0.466 530 V N 0.574 120.480 119.914 -0.013 0.000 2.358 530 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 530 V C 2.005 178.025 176.094 -0.124 0.000 1.047 530 V CA 1.488 63.704 62.300 -0.139 0.000 1.035 530 V CB -0.662 31.046 31.823 -0.192 0.000 0.658 530 V HN 0.189 nan 8.190 nan 0.000 0.452 531 Y N 0.533 120.839 120.300 0.010 0.000 2.242 531 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 531 Y C 2.473 178.374 175.900 0.001 0.000 1.137 531 Y CA 1.550 59.666 58.100 0.026 0.000 1.181 531 Y CB -0.292 38.203 38.460 0.059 0.000 0.989 531 Y HN 0.156 nan 8.280 nan 0.000 0.527 532 K N -0.142 120.342 120.400 0.140 0.000 2.097 532 K HA -0.195 4.124 4.320 -0.001 0.000 0.206 532 K C 2.235 178.842 176.600 0.012 0.000 1.049 532 K CA 1.335 57.660 56.287 0.064 0.000 0.933 532 K CB -0.142 32.383 32.500 0.042 0.000 0.717 532 K HN 0.127 nan 8.250 nan 0.000 0.442 533 R N 0.258 120.741 120.500 -0.028 0.000 2.081 533 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 533 R C 2.152 178.410 176.300 -0.069 0.000 1.131 533 R CA 1.383 57.441 56.100 -0.071 0.000 0.960 533 R CB -0.216 30.007 30.300 -0.129 0.000 0.856 533 R HN 0.221 nan 8.270 nan 0.000 0.436 534 A N 1.138 123.919 122.820 -0.065 0.000 1.908 534 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 534 A C 1.941 179.514 177.584 -0.018 0.000 1.181 534 A CA 1.666 53.672 52.037 -0.053 0.000 0.627 534 A CB -0.312 18.661 19.000 -0.045 0.000 0.818 534 A HN 0.328 nan 8.150 nan 0.000 0.445 535 K N -0.339 120.070 120.400 0.014 0.000 2.097 535 K HA -0.012 4.307 4.320 -0.001 0.000 0.206 535 K C 2.199 178.791 176.600 -0.014 0.000 1.049 535 K CA 1.052 57.343 56.287 0.007 0.000 0.933 535 K CB -0.313 32.200 32.500 0.022 0.000 0.717 535 K HN 0.433 nan 8.250 nan 0.000 0.442 536 A N 1.041 123.849 122.820 -0.020 0.000 2.070 536 A HA -0.080 4.240 4.320 -0.001 0.000 0.220 536 A C 1.648 179.210 177.584 -0.036 0.000 1.159 536 A CA 1.091 53.111 52.037 -0.028 0.000 0.656 536 A CB -0.387 18.593 19.000 -0.033 0.000 0.800 536 A HN 0.189 nan 8.150 nan 0.000 0.453 537 L N -0.464 120.733 121.223 -0.044 0.000 2.783 537 L HA 0.136 4.476 4.340 -0.001 0.000 0.236 537 L C -0.258 176.586 176.870 -0.044 0.000 1.225 537 L CA -0.118 54.693 54.840 -0.049 0.000 1.026 537 L CB -0.307 41.712 42.059 -0.066 0.000 1.314 537 L HN 0.274 nan 8.230 nan 0.000 0.489 538 D N 0.478 120.857 120.400 -0.035 0.000 2.870 538 D HA -0.168 4.471 4.640 -0.001 0.000 0.228 538 D C 0.773 177.053 176.300 -0.033 0.000 1.147 538 D CA 0.616 54.597 54.000 -0.032 0.000 0.757 538 D CB -0.193 40.590 40.800 -0.028 0.000 1.091 538 D HN 0.435 nan 8.370 nan 0.000 0.429 539 Q N -1.065 118.716 119.800 -0.032 0.000 2.280 539 Q HA 0.160 4.499 4.340 -0.001 0.000 0.201 539 Q C 1.788 177.787 176.000 -0.002 0.000 0.890 539 Q CA 0.045 55.833 55.803 -0.025 0.000 0.947 539 Q CB 0.490 29.203 28.738 -0.042 0.000 1.081 539 Q HN 0.175 nan 8.270 nan 0.000 0.502 540 S N 1.829 117.514 115.700 -0.026 0.000 2.392 540 S HA -0.141 4.329 4.470 -0.001 0.000 0.232 540 S C 0.879 175.415 174.600 -0.106 0.000 1.041 540 S CA 1.583 59.746 58.200 -0.062 0.000 1.026 540 S CB 0.017 63.158 63.200 -0.098 0.000 0.845 540 S HN 0.384 nan 8.310 nan 0.000 0.465 541 D N 0.752 121.102 120.400 -0.083 0.000 2.342 541 D HA 0.209 4.849 4.640 -0.001 0.000 0.221 541 D C 0.151 176.578 176.300 0.213 0.000 1.101 541 D CA 0.015 53.984 54.000 -0.052 0.000 0.837 541 D CB -0.088 40.644 40.800 -0.113 0.000 0.938 541 D HN 0.249 nan 8.370 nan 0.000 0.508 542 N N 0.555 119.347 118.700 0.153 0.000 2.491 542 N HA 0.093 4.832 4.740 -0.001 0.000 0.279 542 N C -0.110 175.514 175.510 0.189 0.000 1.236 542 N CA -0.421 52.733 53.050 0.172 0.000 0.982 542 N CB 0.648 39.210 38.487 0.125 0.000 1.194 542 N HN -0.080 nan 8.380 nan 0.000 0.582 543 D N 0.049 120.565 120.400 0.193 0.000 2.400 543 D HA -0.029 4.610 4.640 -0.001 0.000 0.238 543 D C 1.670 178.115 176.300 0.243 0.000 1.157 543 D CA -0.065 54.048 54.000 0.188 0.000 0.889 543 D CB 0.610 41.516 40.800 0.177 0.000 1.199 543 D HN 0.505 nan 8.370 nan 0.000 0.436 544 M N 1.177 120.944 119.600 0.278 0.000 2.260 544 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 544 M C 1.461 177.982 176.300 0.369 0.000 1.066 544 M CA 1.826 57.350 55.300 0.374 0.000 1.082 544 M CB -0.538 32.328 32.600 0.443 0.000 1.388 544 M HN 0.275 nan 8.290 nan 0.000 0.419 545 S N 0.917 116.794 115.700 0.295 0.000 2.474 545 S HA 0.106 4.575 4.470 -0.001 0.000 0.235 545 S C 1.982 176.799 174.600 0.362 0.000 0.997 545 S CA 0.686 59.056 58.200 0.282 0.000 0.949 545 S CB -0.746 62.565 63.200 0.185 0.000 0.766 545 S HN 0.655 nan 8.310 nan 0.000 0.517 546 A N 1.094 124.074 122.820 0.266 0.000 2.248 546 A HA 0.170 4.490 4.320 -0.001 0.000 0.210 546 A C 2.061 179.605 177.584 -0.067 0.000 1.174 546 A CA 0.844 52.797 52.037 -0.141 0.000 0.750 546 A CB -0.896 17.994 19.000 -0.183 0.000 0.780 546 A HN 0.527 nan 8.150 nan 0.000 0.478 547 V N -1.190 118.747 119.914 0.038 0.000 2.720 547 V HA -0.263 3.857 4.120 -0.001 0.000 0.256 547 V C 1.963 178.095 176.094 0.064 0.000 1.082 547 V CA 2.227 64.476 62.300 -0.086 0.000 1.101 547 V CB -0.926 30.645 31.823 -0.419 0.000 0.693 547 V HN 0.727 nan 8.190 nan 0.000 0.479 548 Y N 1.723 122.029 120.300 0.010 0.000 2.132 548 Y HA -0.336 4.214 4.550 -0.001 0.000 0.280 548 Y C 2.508 178.431 175.900 0.038 0.000 1.193 548 Y CA 2.517 60.655 58.100 0.064 0.000 1.157 548 Y CB -0.185 38.334 38.460 0.099 0.000 0.966 548 Y HN 0.248 nan 8.280 nan 0.000 0.511 549 R N -0.460 120.028 120.500 -0.021 0.000 2.237 549 R HA -0.024 4.316 4.340 -0.001 0.000 0.219 549 R C 2.330 178.554 176.300 -0.127 0.000 1.080 549 R CA 0.662 56.696 56.100 -0.110 0.000 0.995 549 R CB -0.357 29.849 30.300 -0.157 0.000 0.875 549 R HN 0.405 nan 8.270 nan 0.000 0.462 550 A N -0.363 122.378 122.820 -0.132 0.000 2.119 550 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 550 A C 1.230 178.616 177.584 -0.330 0.000 1.153 550 A CA 0.946 52.842 52.037 -0.234 0.000 0.692 550 A CB -0.218 18.596 19.000 -0.310 0.000 0.799 550 A HN 0.321 nan 8.150 nan 0.000 0.458 551 Y N -0.718 119.444 120.300 -0.231 0.000 2.503 551 Y HA 0.326 4.876 4.550 -0.001 0.000 0.277 551 Y C 0.840 176.620 175.900 -0.199 0.000 1.102 551 Y CA -0.485 57.481 58.100 -0.223 0.000 1.261 551 Y CB 0.076 38.386 38.460 -0.249 0.000 1.096 551 Y HN 0.064 nan 8.280 nan 0.000 0.546 552 I N 1.554 122.062 120.570 -0.103 0.000 2.826 552 I HA -0.183 3.986 4.170 -0.001 0.000 0.295 552 I C 0.871 177.002 176.117 0.022 0.000 1.213 552 I CA 0.593 61.865 61.300 -0.047 0.000 1.436 552 I CB 0.202 38.158 38.000 -0.074 0.000 1.348 552 I HN 0.286 nan 8.210 nan 0.000 0.570 553 H N 0.000 119.036 119.070 -0.057 0.000 2.539 553 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 553 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 553 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 553 H HN 0.000 nan 8.280 nan 0.000 0.496