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 2xyn_1_A DATA FIRST_RESID 280 DATA SEQUENCE KWEMERTDIT MKHKLGGGQY GEVYVGVWKK YSLTVAVKTL XXDTMEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTLEPPFYI VTEYMPYGNL LDYLRECNRE DATA SEQUENCE EVTAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHVVKVADFG DATA SEQUENCE LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NTFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DLSQVYDLLE KGYRMEQPEG CPPKVYELMR ACWKWSPADR DATA SEQUENCE PSFAETHQAF ETMFHD 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 280 K HA 0.000 nan 4.320 nan 0.000 0.191 280 K C 0.000 176.564 176.600 -0.059 0.000 0.988 280 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 280 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 281 W N 3.251 124.582 121.300 0.051 0.000 2.863 281 W HA 0.239 4.899 4.660 0.000 0.000 0.258 281 W C 0.570 177.143 176.519 0.090 0.000 1.298 281 W CA -0.063 57.325 57.345 0.072 0.000 1.451 281 W CB 0.413 29.912 29.460 0.065 0.000 1.107 281 W HN -0.093 nan 8.180 nan 0.000 0.641 282 E N 0.753 121.106 120.200 0.255 0.000 2.442 282 E HA 0.214 4.564 4.350 0.001 0.000 0.262 282 E C 0.548 177.238 176.600 0.149 0.000 1.004 282 E CA 0.710 57.217 56.400 0.178 0.000 0.928 282 E CB 0.225 29.997 29.700 0.119 0.000 0.937 282 E HN 0.092 nan 8.360 nan 0.000 0.446 283 M N 0.181 119.844 119.600 0.105 0.000 2.691 283 M HA 0.623 5.104 4.480 0.001 0.000 0.293 283 M C 0.025 176.291 176.300 -0.056 0.000 1.259 283 M CA -0.445 54.883 55.300 0.047 0.000 0.827 283 M CB 0.765 33.372 32.600 0.012 0.000 1.753 283 M HN 0.461 nan 8.290 nan 0.000 0.465 284 E N 0.851 120.989 120.200 -0.102 0.000 2.115 284 E HA 0.518 4.868 4.350 0.001 0.000 0.282 284 E C 0.788 177.244 176.600 -0.240 0.000 0.987 284 E CA -0.116 56.202 56.400 -0.137 0.000 0.797 284 E CB 0.006 29.657 29.700 -0.082 0.000 1.086 284 E HN 1.069 nan 8.360 nan 0.000 0.397 285 R N 1.249 121.561 120.500 -0.314 0.000 2.174 285 R HA -0.244 4.097 4.340 0.001 0.000 0.253 285 R C 1.922 178.065 176.300 -0.261 0.000 1.165 285 R CA 2.396 58.228 56.100 -0.447 0.000 0.984 285 R CB -1.329 28.619 30.300 -0.587 0.000 0.873 285 R HN 0.591 nan 8.270 nan 0.000 0.456 286 T N -1.133 113.307 114.554 -0.190 0.000 2.849 286 T HA -0.153 4.197 4.350 0.001 0.000 0.270 286 T C 1.292 175.906 174.700 -0.143 0.000 1.066 286 T CA 1.430 63.454 62.100 -0.127 0.000 1.130 286 T CB -0.310 68.504 68.868 -0.089 0.000 0.864 286 T HN 0.208 nan 8.240 nan 0.000 0.481 287 D N 1.408 121.669 120.400 -0.232 0.000 2.123 287 D HA 0.029 4.669 4.640 0.001 0.000 0.196 287 D C 0.558 176.622 176.300 -0.394 0.000 0.992 287 D CA 0.709 54.497 54.000 -0.352 0.000 0.833 287 D CB -0.343 40.057 40.800 -0.667 0.000 0.954 287 D HN 0.403 nan 8.370 nan 0.000 0.455 288 I N 0.494 120.855 120.570 -0.348 0.000 2.428 288 I HA 0.065 4.235 4.170 0.001 0.000 0.289 288 I C 0.433 176.513 176.117 -0.062 0.000 1.019 288 I CA 0.188 61.375 61.300 -0.188 0.000 1.351 288 I CB 1.554 39.508 38.000 -0.076 0.000 1.412 288 I HN -0.334 nan 8.210 nan 0.000 0.513 289 T N 7.048 121.582 114.554 -0.034 0.000 2.758 289 T HA 0.452 4.803 4.350 0.001 0.000 0.285 289 T C -0.047 174.633 174.700 -0.032 0.000 0.981 289 T CA -0.605 61.484 62.100 -0.018 0.000 0.965 289 T CB 0.555 69.418 68.868 -0.009 0.000 0.927 289 T HN 0.256 nan 8.240 nan 0.000 0.448 290 M N 3.647 123.229 119.600 -0.030 0.000 2.105 290 M HA 0.329 4.809 4.480 0.001 0.000 0.350 290 M C 1.071 177.336 176.300 -0.058 0.000 1.308 290 M CA -0.492 54.769 55.300 -0.064 0.000 1.108 290 M CB 0.457 33.023 32.600 -0.058 0.000 1.622 290 M HN 0.776 nan 8.290 nan 0.000 0.468 291 K N 3.901 124.239 120.400 -0.103 0.000 2.102 291 K HA 0.086 4.406 4.320 0.001 0.000 0.208 291 K C 0.825 177.443 176.600 0.030 0.000 1.027 291 K CA 1.150 57.413 56.287 -0.039 0.000 0.958 291 K CB -0.147 32.326 32.500 -0.045 0.000 0.819 291 K HN 0.895 nan 8.250 nan 0.000 0.453 292 H N -0.993 118.058 119.070 -0.031 0.000 2.980 292 H HA 0.430 4.987 4.556 0.001 0.000 0.367 292 H C -1.074 174.248 175.328 -0.010 0.000 1.206 292 H CA -0.530 55.509 56.048 -0.016 0.000 1.126 292 H CB 0.843 30.600 29.762 -0.008 0.000 1.838 292 H HN 0.189 nan 8.280 nan 0.000 0.552 293 K N 0.887 121.365 120.400 0.130 0.000 2.355 293 K HA 0.381 4.701 4.320 0.001 0.000 0.270 293 K C -0.389 176.300 176.600 0.149 0.000 1.003 293 K CA -0.767 55.571 56.287 0.086 0.000 0.957 293 K CB 0.350 32.898 32.500 0.079 0.000 0.939 293 K HN 0.489 nan 8.250 nan 0.000 0.482 294 L N 1.143 122.427 121.223 0.101 0.000 2.446 294 L HA 0.656 4.996 4.340 0.001 0.000 0.268 294 L C 0.752 177.698 176.870 0.126 0.000 0.975 294 L CA 1.244 56.158 54.840 0.124 0.000 0.848 294 L CB 1.523 43.626 42.059 0.073 0.000 1.225 294 L HN 1.076 nan 8.230 nan 0.000 0.410 295 G N 2.215 111.106 108.800 0.151 0.000 2.318 295 G HA2 0.086 4.046 3.960 0.001 0.000 0.172 295 G HA3 0.086 4.046 3.960 0.001 0.000 0.172 295 G C 0.839 175.859 174.900 0.199 0.000 1.002 295 G CA -0.075 45.156 45.100 0.217 0.000 0.697 295 G HN 1.651 nan 8.290 nan 0.000 0.483 296 G N 0.008 108.890 108.800 0.136 0.000 2.225 296 G HA2 0.289 4.249 3.960 0.001 0.000 0.267 296 G HA3 0.289 4.249 3.960 0.001 0.000 0.267 296 G C 2.047 176.995 174.900 0.080 0.000 1.024 296 G CA 1.244 46.403 45.100 0.099 0.000 0.784 296 G HN 2.472 nan 8.290 nan 0.000 0.507 297 G N -2.805 106.047 108.800 0.088 0.000 2.176 297 G HA2 -0.189 3.771 3.960 0.001 0.000 0.253 297 G HA3 -0.189 3.771 3.960 0.001 0.000 0.253 297 G C 0.823 175.734 174.900 0.019 0.000 0.979 297 G CA 1.143 46.276 45.100 0.055 0.000 0.641 297 G HN 1.512 nan 8.290 nan 0.000 0.530 298 Q N -1.531 118.273 119.800 0.008 0.000 2.424 298 Q HA 0.296 4.637 4.340 0.001 0.000 0.204 298 Q C 1.535 177.253 176.000 -0.471 0.000 0.933 298 Q CA 1.286 56.952 55.803 -0.228 0.000 0.929 298 Q CB -0.039 28.513 28.738 -0.310 0.000 1.037 298 Q HN 0.854 nan 8.270 nan 0.000 0.511 299 Y N -1.419 118.890 120.300 0.015 0.000 2.588 299 Y HA 0.512 5.062 4.550 0.000 0.000 0.247 299 Y C 1.218 177.127 175.900 0.014 0.000 1.157 299 Y CA 0.235 58.338 58.100 0.005 0.000 1.215 299 Y CB 1.338 39.798 38.460 -0.000 0.000 1.245 299 Y HN 0.315 nan 8.280 nan 0.000 0.534 300 G N 0.459 109.326 108.800 0.112 0.000 2.447 300 G HA2 -0.160 3.800 3.960 0.001 0.000 0.220 300 G HA3 -0.160 3.800 3.960 0.001 0.000 0.220 300 G C -0.998 173.962 174.900 0.100 0.000 1.261 300 G CA -1.044 44.118 45.100 0.103 0.000 1.000 300 G HN -0.048 nan 8.290 nan 0.000 0.515 301 E N 0.868 121.127 120.200 0.097 0.000 1.924 301 E HA 0.440 4.791 4.350 0.001 0.000 0.261 301 E C 0.022 176.653 176.600 0.052 0.000 1.088 301 E CA -0.039 56.399 56.400 0.064 0.000 0.909 301 E CB 0.918 30.644 29.700 0.042 0.000 1.112 301 E HN 0.707 nan 8.360 nan 0.000 0.425 302 V N 1.230 121.174 119.914 0.052 0.000 2.448 302 V HA 0.667 4.787 4.120 0.001 0.000 0.295 302 V C 0.059 176.151 176.094 -0.003 0.000 1.025 302 V CA -0.950 61.366 62.300 0.026 0.000 0.859 302 V CB 0.789 32.644 31.823 0.054 0.000 0.988 302 V HN 0.508 nan 8.190 nan 0.000 0.431 303 Y N 2.034 122.299 120.300 -0.059 0.000 2.499 303 Y HA 0.819 5.369 4.550 0.001 0.000 0.347 303 Y C -0.151 175.657 175.900 -0.153 0.000 0.987 303 Y CA -1.343 56.694 58.100 -0.104 0.000 1.044 303 Y CB 1.689 40.076 38.460 -0.122 0.000 1.245 303 Y HN 0.741 nan 8.280 nan 0.000 0.461 304 V N 2.371 122.119 119.914 -0.277 0.000 2.715 304 V HA 0.666 4.786 4.120 0.001 0.000 0.299 304 V C 0.578 176.485 176.094 -0.311 0.000 1.054 304 V CA 0.629 62.711 62.300 -0.363 0.000 1.077 304 V CB 0.886 32.335 31.823 -0.622 0.000 0.972 304 V HN 1.690 nan 8.190 nan 0.000 0.484 305 G N 4.629 113.288 108.800 -0.236 0.000 2.563 305 G HA2 0.611 4.571 3.960 0.001 0.000 0.302 305 G HA3 0.611 4.571 3.960 0.001 0.000 0.302 305 G C -1.568 173.277 174.900 -0.091 0.000 1.301 305 G CA -0.538 44.480 45.100 -0.138 0.000 0.965 305 G HN 0.789 nan 8.290 nan 0.000 0.480 306 V N 2.086 121.977 119.914 -0.038 0.000 2.378 306 V HA 0.306 4.426 4.120 0.001 0.000 0.288 306 V C -0.613 175.548 176.094 0.112 0.000 1.016 306 V CA -1.036 61.281 62.300 0.028 0.000 0.840 306 V CB 1.589 33.416 31.823 0.007 0.000 0.994 306 V HN 0.738 nan 8.190 nan 0.000 0.431 307 W N 5.330 126.627 121.300 -0.006 0.000 2.529 307 W HA 0.283 4.943 4.660 0.000 0.000 0.319 307 W C 0.903 177.426 176.519 0.007 0.000 1.362 307 W CA -0.090 57.264 57.345 0.015 0.000 1.348 307 W CB 0.561 30.036 29.460 0.025 0.000 1.403 307 W HN 0.833 nan 8.180 nan 0.000 0.519 308 K N 4.605 125.181 120.400 0.293 0.000 2.026 308 K HA -0.199 4.121 4.320 0.001 0.000 0.208 308 K C 2.232 178.959 176.600 0.212 0.000 1.048 308 K CA 2.380 58.779 56.287 0.187 0.000 0.929 308 K CB -0.867 31.693 32.500 0.099 0.000 0.713 308 K HN 0.480 nan 8.250 nan 0.000 0.439 309 K N -0.789 119.799 120.400 0.313 0.000 2.155 309 K HA 0.078 4.399 4.320 0.001 0.000 0.203 309 K C 2.496 179.154 176.600 0.097 0.000 1.052 309 K CA 1.844 58.250 56.287 0.198 0.000 0.948 309 K CB -1.436 31.198 32.500 0.223 0.000 0.728 309 K HN 1.064 nan 8.250 nan 0.000 0.448 310 Y N -0.338 119.988 120.300 0.044 0.000 2.466 310 Y HA 0.447 4.997 4.550 0.001 0.000 0.272 310 Y C 1.568 177.437 175.900 -0.051 0.000 1.169 310 Y CA 0.481 58.494 58.100 -0.145 0.000 1.285 310 Y CB -0.743 37.412 38.460 -0.508 0.000 1.078 310 Y HN 0.488 nan 8.280 nan 0.000 0.523 311 S N -0.440 115.288 115.700 0.046 0.000 3.631 311 S HA -0.128 4.342 4.470 0.001 0.000 0.366 311 S C -0.572 174.049 174.600 0.035 0.000 0.993 311 S CA 0.848 59.075 58.200 0.045 0.000 1.167 311 S CB -1.759 61.452 63.200 0.018 0.000 0.909 311 S HN 1.008 nan 8.310 nan 0.000 0.478 312 L N 1.320 122.587 121.223 0.073 0.000 2.376 312 L HA 0.571 4.911 4.340 0.001 0.000 0.275 312 L C 0.098 177.021 176.870 0.088 0.000 0.987 312 L CA 0.059 54.933 54.840 0.057 0.000 0.828 312 L CB 1.789 43.850 42.059 0.004 0.000 1.249 312 L HN 0.116 nan 8.230 nan 0.000 0.409 313 T N 4.900 119.474 114.554 0.032 0.000 2.834 313 T HA 0.533 4.883 4.350 0.001 0.000 0.298 313 T C -0.133 174.579 174.700 0.021 0.000 0.966 313 T CA 0.134 62.204 62.100 -0.050 0.000 1.141 313 T CB 0.475 69.247 68.868 -0.159 0.000 0.905 313 T HN 0.621 nan 8.240 nan 0.000 0.535 314 V N 0.253 120.161 119.914 -0.009 0.000 3.130 314 V HA 1.008 5.128 4.120 0.001 0.000 0.310 314 V C -0.436 175.686 176.094 0.046 0.000 1.158 314 V CA -1.580 60.787 62.300 0.112 0.000 1.029 314 V CB 1.652 33.598 31.823 0.205 0.000 1.057 314 V HN 0.954 nan 8.190 nan 0.000 0.436 315 A N 1.275 124.189 122.820 0.157 0.000 2.295 315 A HA 0.908 5.228 4.320 0.001 0.000 0.318 315 A C -0.587 177.022 177.584 0.041 0.000 1.134 315 A CA -0.683 51.420 52.037 0.110 0.000 0.827 315 A CB 1.530 20.628 19.000 0.163 0.000 1.136 315 A HN 1.646 nan 8.150 nan 0.000 0.493 316 V N 2.468 122.366 119.914 -0.027 0.000 2.509 316 V HA 0.291 4.411 4.120 0.001 0.000 0.289 316 V C -0.166 175.875 176.094 -0.090 0.000 1.026 316 V CA -0.691 61.556 62.300 -0.087 0.000 0.872 316 V CB 1.423 33.103 31.823 -0.239 0.000 1.017 316 V HN 0.917 nan 8.190 nan 0.000 0.436 317 K N 2.450 122.844 120.400 -0.010 0.000 2.201 317 K HA 0.634 4.954 4.320 0.001 0.000 0.278 317 K C -0.341 176.391 176.600 0.221 0.000 1.027 317 K CA 0.000 56.328 56.287 0.068 0.000 0.909 317 K CB 1.550 34.072 32.500 0.037 0.000 1.062 317 K HN 0.759 nan 8.250 nan 0.000 0.465 318 T N 2.011 116.688 114.554 0.205 0.000 2.916 318 T HA 0.497 4.847 4.350 0.001 0.000 0.292 318 T C -1.273 173.512 174.700 0.141 0.000 1.064 318 T CA -0.610 61.590 62.100 0.167 0.000 1.011 318 T CB 1.200 70.013 68.868 -0.091 0.000 1.152 318 T HN 0.318 nan 8.240 nan 0.000 0.510 323 T N -0.624 113.923 114.554 -0.013 0.000 2.912 323 T HA 0.774 5.125 4.350 0.001 0.000 0.326 323 T C 1.247 175.956 174.700 0.016 0.000 1.080 323 T CA 0.447 62.549 62.100 0.003 0.000 1.000 323 T CB 0.043 68.916 68.868 0.009 0.000 1.008 323 T HN 2.078 nan 8.240 nan 0.000 0.473 324 M N 2.692 122.301 119.600 0.015 0.000 3.674 324 M HA 0.295 4.776 4.480 0.001 0.000 0.161 324 M C 0.560 176.878 176.300 0.029 0.000 1.821 324 M CA 0.747 56.059 55.300 0.020 0.000 1.822 324 M CB -1.688 30.918 32.600 0.011 0.000 1.322 324 M HN 0.768 nan 8.290 nan 0.000 0.513 325 E N 0.294 120.523 120.200 0.047 0.000 2.921 325 E HA 0.341 4.692 4.350 0.001 0.000 0.203 325 E C 1.632 178.296 176.600 0.107 0.000 0.975 325 E CA 0.646 57.089 56.400 0.072 0.000 1.225 325 E CB 0.267 30.022 29.700 0.091 0.000 1.048 325 E HN 0.671 nan 8.360 nan 0.000 0.477 326 V N 1.275 121.237 119.914 0.079 0.000 2.358 326 V HA -0.294 3.827 4.120 0.001 0.000 0.246 326 V C 2.347 178.479 176.094 0.064 0.000 1.047 326 V CA 3.000 65.346 62.300 0.077 0.000 1.035 326 V CB -1.063 30.808 31.823 0.080 0.000 0.658 326 V HN 0.283 nan 8.190 nan 0.000 0.452 327 E N 0.425 120.648 120.200 0.039 0.000 2.097 327 E HA -0.260 4.091 4.350 0.001 0.000 0.196 327 E C 2.065 178.682 176.600 0.029 0.000 1.000 327 E CA 3.000 59.409 56.400 0.016 0.000 0.804 327 E CB -1.039 28.663 29.700 0.003 0.000 0.740 327 E HN 1.065 nan 8.360 nan 0.000 0.454 328 E N -1.070 119.163 120.200 0.055 0.000 2.318 328 E HA 0.276 4.626 4.350 0.001 0.000 0.193 328 E C 1.749 178.396 176.600 0.079 0.000 0.998 328 E CA 0.647 57.073 56.400 0.044 0.000 0.859 328 E CB -0.601 29.119 29.700 0.034 0.000 0.812 328 E HN 0.637 nan 8.360 nan 0.000 0.492 329 F N 0.474 120.410 119.950 -0.022 0.000 2.128 329 F HA -0.066 4.461 4.527 0.000 0.000 0.295 329 F C 2.488 178.256 175.800 -0.052 0.000 1.100 329 F CA 1.512 59.504 58.000 -0.013 0.000 1.260 329 F CB -0.266 38.750 39.000 0.026 0.000 1.009 329 F HN 0.170 nan 8.300 nan 0.000 0.476 330 L N -0.061 121.277 121.223 0.191 0.000 2.046 330 L HA -0.195 4.145 4.340 0.001 0.000 0.208 330 L C 2.625 179.475 176.870 -0.034 0.000 1.077 330 L CA 1.879 56.741 54.840 0.037 0.000 0.747 330 L CB -1.539 40.485 42.059 -0.058 0.000 0.896 330 L HN 0.204 nan 8.230 nan 0.000 0.432 331 K N -1.235 119.146 120.400 -0.031 0.000 2.089 331 K HA -0.278 4.042 4.320 0.001 0.000 0.210 331 K C 2.044 178.594 176.600 -0.083 0.000 1.048 331 K CA 1.739 57.992 56.287 -0.057 0.000 0.926 331 K CB -0.533 31.936 32.500 -0.050 0.000 0.714 331 K HN 0.765 nan 8.250 nan 0.000 0.448 332 E N -0.351 119.787 120.200 -0.103 0.000 2.028 332 E HA -0.125 4.226 4.350 0.001 0.000 0.190 332 E C 2.248 178.752 176.600 -0.159 0.000 0.984 332 E CA 0.939 57.260 56.400 -0.132 0.000 0.800 332 E CB -0.281 29.298 29.700 -0.202 0.000 0.758 332 E HN 0.378 nan 8.360 nan 0.000 0.448 333 A N 1.488 124.186 122.820 -0.204 0.000 1.927 333 A HA -0.255 4.065 4.320 0.001 0.000 0.220 333 A C 2.397 179.865 177.584 -0.194 0.000 1.185 333 A CA 2.377 54.301 52.037 -0.187 0.000 0.639 333 A CB -0.931 18.006 19.000 -0.105 0.000 0.820 333 A HN 0.437 nan 8.150 nan 0.000 0.451 334 A N -0.728 122.006 122.820 -0.143 0.000 1.877 334 A HA -0.003 4.318 4.320 0.001 0.000 0.216 334 A C 2.206 179.707 177.584 -0.138 0.000 1.186 334 A CA 1.897 53.855 52.037 -0.132 0.000 0.620 334 A CB -0.946 18.005 19.000 -0.081 0.000 0.822 334 A HN 0.541 nan 8.150 nan 0.000 0.443 335 V N -0.184 119.661 119.914 -0.114 0.000 2.515 335 V HA -0.259 3.861 4.120 0.001 0.000 0.250 335 V C 2.505 178.499 176.094 -0.166 0.000 1.058 335 V CA 1.942 64.200 62.300 -0.069 0.000 1.064 335 V CB -0.842 30.960 31.823 -0.035 0.000 0.675 335 V HN 0.547 nan 8.190 nan 0.000 0.461 336 M N -0.432 119.017 119.600 -0.252 0.000 2.374 336 M HA -0.124 4.356 4.480 0.001 0.000 0.264 336 M C 2.111 178.163 176.300 -0.413 0.000 1.067 336 M CA 1.480 56.572 55.300 -0.346 0.000 1.103 336 M CB -0.401 32.038 32.600 -0.269 0.000 1.402 336 M HN 0.274 nan 8.290 nan 0.000 0.444 337 K N 0.132 120.248 120.400 -0.473 0.000 2.283 337 K HA -0.090 4.231 4.320 0.001 0.000 0.202 337 K C 1.366 177.888 176.600 -0.130 0.000 1.048 337 K CA 0.730 56.700 56.287 -0.528 0.000 0.948 337 K CB 0.044 32.231 32.500 -0.521 0.000 0.742 337 K HN 0.316 nan 8.250 nan 0.000 0.458 338 E N 0.741 120.878 120.200 -0.105 0.000 2.479 338 E HA 0.073 4.424 4.350 0.001 0.000 0.193 338 E C 0.749 177.277 176.600 -0.121 0.000 1.049 338 E CA 0.260 56.644 56.400 -0.026 0.000 0.870 338 E CB 0.164 29.918 29.700 0.091 0.000 0.944 338 E HN 0.431 nan 8.360 nan 0.000 0.492 339 I N -2.243 118.223 120.570 -0.173 0.000 2.689 339 I HA 0.563 4.733 4.170 0.001 0.000 0.299 339 I C -0.680 175.380 176.117 -0.096 0.000 1.059 339 I CA -1.127 60.074 61.300 -0.166 0.000 1.055 339 I CB 2.394 40.198 38.000 -0.328 0.000 1.243 339 I HN -0.309 nan 8.210 nan 0.000 0.425 340 K N 4.802 125.173 120.400 -0.048 0.000 2.656 340 K HA 0.400 4.721 4.320 0.001 0.000 0.253 340 K C -1.972 174.428 176.600 -0.334 0.000 1.002 340 K CA -0.506 55.706 56.287 -0.124 0.000 0.880 340 K CB 1.197 33.683 32.500 -0.023 0.000 1.232 340 K HN 0.919 nan 8.250 nan 0.000 0.456 341 H N 4.084 122.872 119.070 -0.471 0.000 3.012 341 H HA 0.280 4.837 4.556 0.001 0.000 0.367 341 H C -2.312 172.841 175.328 -0.293 0.000 1.211 341 H CA -1.648 54.065 56.048 -0.558 0.000 1.139 341 H CB 2.471 31.673 29.762 -0.933 0.000 1.838 341 H HN 0.334 nan 8.280 nan 0.000 0.550 342 P HA -0.056 nan 4.420 nan 0.000 0.219 342 P C 0.007 177.241 177.300 -0.109 0.000 1.146 342 P CA 1.239 64.154 63.100 -0.310 0.000 0.808 342 P CB 0.279 31.760 31.700 -0.365 0.000 0.779 343 N N -1.048 117.709 118.700 0.095 0.000 2.273 343 N HA 0.210 4.950 4.740 0.001 0.000 0.231 343 N C -0.331 175.217 175.510 0.063 0.000 1.134 343 N CA -0.075 53.023 53.050 0.081 0.000 0.856 343 N CB 0.061 38.591 38.487 0.073 0.000 1.068 343 N HN 0.094 nan 8.380 nan 0.000 0.510 344 L N 0.545 121.808 121.223 0.067 0.000 2.365 344 L HA 0.493 4.833 4.340 0.001 0.000 0.273 344 L C -0.177 176.754 176.870 0.103 0.000 1.000 344 L CA -1.242 53.670 54.840 0.119 0.000 0.819 344 L CB 2.151 44.251 42.059 0.067 0.000 1.284 344 L HN -0.164 nan 8.230 nan 0.000 0.418 345 V N 2.187 122.208 119.914 0.178 0.000 2.599 345 V HA -0.046 4.074 4.120 0.001 0.000 0.300 345 V C 0.324 176.481 176.094 0.105 0.000 1.034 345 V CA 0.130 62.499 62.300 0.114 0.000 1.115 345 V CB 0.938 32.822 31.823 0.102 0.000 0.934 345 V HN 0.714 nan 8.190 nan 0.000 0.485 346 Q N 3.974 123.808 119.800 0.057 0.000 2.256 346 Q HA 0.395 4.735 4.340 0.001 0.000 0.254 346 Q C -0.833 175.207 176.000 0.067 0.000 0.916 346 Q CA -0.489 55.342 55.803 0.047 0.000 0.932 346 Q CB 1.385 30.153 28.738 0.050 0.000 1.207 346 Q HN 0.618 nan 8.270 nan 0.000 0.426 347 L N 5.187 126.423 121.223 0.021 0.000 2.410 347 L HA 0.168 4.509 4.340 0.001 0.000 0.273 347 L C -0.235 176.780 176.870 0.242 0.000 1.152 347 L CA 0.767 55.617 54.840 0.017 0.000 0.855 347 L CB 0.402 42.289 42.059 -0.287 0.000 1.129 347 L HN 0.968 nan 8.230 nan 0.000 0.463 348 L N 4.219 125.620 121.223 0.296 0.000 2.537 348 L HA 0.516 4.857 4.340 0.001 0.000 0.224 348 L C 0.891 178.089 176.870 0.546 0.000 1.065 348 L CA 0.349 55.427 54.840 0.397 0.000 0.860 348 L CB -0.077 42.179 42.059 0.328 0.000 1.086 348 L HN 0.816 nan 8.230 nan 0.000 0.482 349 G N 0.063 109.152 108.800 0.482 0.000 2.355 349 G HA2 0.406 4.366 3.960 0.001 0.000 0.296 349 G HA3 0.406 4.366 3.960 0.001 0.000 0.296 349 G C -1.815 173.271 174.900 0.310 0.000 1.507 349 G CA -0.125 45.270 45.100 0.493 0.000 0.823 349 G HN -0.131 nan 8.290 nan 0.000 0.569 350 V N -2.847 117.239 119.914 0.286 0.000 2.864 350 V HA 0.833 4.954 4.120 0.001 0.000 0.314 350 V C -0.241 175.974 176.094 0.202 0.000 1.073 350 V CA -1.095 61.339 62.300 0.224 0.000 0.956 350 V CB 1.571 33.492 31.823 0.164 0.000 1.023 350 V HN 1.190 nan 8.190 nan 0.000 0.435 351 C N 3.282 122.715 119.300 0.222 0.000 2.362 351 C HA 0.694 5.154 4.460 0.001 0.000 0.309 351 C C 0.954 176.112 174.990 0.281 0.000 1.110 351 C CA 0.278 59.383 59.018 0.144 0.000 1.485 351 C CB -0.359 27.340 27.740 -0.069 0.000 1.949 351 C HN 1.097 nan 8.230 nan 0.000 0.419 352 T N -2.502 112.182 114.554 0.217 0.000 3.487 352 T HA 0.351 4.702 4.350 0.001 0.000 0.287 352 T C 0.699 175.466 174.700 0.111 0.000 1.004 352 T CA 0.324 62.508 62.100 0.141 0.000 0.977 352 T CB -0.172 68.687 68.868 -0.015 0.000 1.180 352 T HN 0.465 nan 8.240 nan 0.000 0.490 353 L N -1.032 120.319 121.223 0.213 0.000 2.467 353 L HA 0.980 5.321 4.340 0.001 0.000 0.213 353 L C 1.057 178.071 176.870 0.240 0.000 1.053 353 L CA 0.953 55.889 54.840 0.160 0.000 0.847 353 L CB -1.074 41.039 42.059 0.090 0.000 1.075 353 L HN 0.869 nan 8.230 nan 0.000 0.479 354 E N -0.030 120.332 120.200 0.270 0.000 2.433 354 E HA 0.689 5.039 4.350 0.001 0.000 0.278 354 E C -3.254 173.173 176.600 -0.290 0.000 0.976 354 E CA -1.113 55.355 56.400 0.114 0.000 0.793 354 E CB 1.394 31.088 29.700 -0.010 0.000 1.311 354 E HN 0.247 nan 8.360 nan 0.000 0.460 355 P HA 0.488 nan 4.420 nan 0.000 0.284 355 P C -2.411 174.618 177.300 -0.452 0.000 1.258 355 P CA -1.254 61.236 63.100 -1.017 0.000 0.824 355 P CB 0.480 31.623 31.700 -0.928 0.000 1.038 356 P HA 0.220 nan 4.420 nan 0.000 0.271 356 P C -0.701 176.458 177.300 -0.236 0.000 1.216 356 P CA 0.091 63.001 63.100 -0.317 0.000 0.771 356 P CB 0.157 31.854 31.700 -0.005 0.000 0.864 357 F N 2.033 121.963 119.950 -0.033 0.000 2.389 357 F HA 0.268 4.795 4.527 0.001 0.000 0.337 357 F C 0.677 176.681 175.800 0.340 0.000 1.112 357 F CA 0.215 58.231 58.000 0.026 0.000 1.192 357 F CB 0.166 39.047 39.000 -0.200 0.000 1.185 357 F HN 0.234 nan 8.300 nan 0.000 0.552 358 Y N 1.023 121.518 120.300 0.324 0.000 2.485 358 Y HA 0.660 5.211 4.550 0.000 0.000 0.345 358 Y C -0.262 175.832 175.900 0.324 0.000 0.998 358 Y CA -1.769 56.499 58.100 0.279 0.000 1.059 358 Y CB 1.958 40.493 38.460 0.124 0.000 1.234 358 Y HN 0.216 nan 8.280 nan 0.000 0.461 359 I N 2.893 123.672 120.570 0.349 0.000 2.439 359 I HA 0.617 4.787 4.170 0.001 0.000 0.283 359 I C -0.009 176.181 176.117 0.122 0.000 1.023 359 I CA -1.469 59.926 61.300 0.159 0.000 1.100 359 I CB 0.796 38.773 38.000 -0.039 0.000 1.238 359 I HN 0.652 nan 8.210 nan 0.000 0.445 360 V N 4.267 124.279 119.914 0.163 0.000 2.328 360 V HA 0.838 4.959 4.120 0.001 0.000 0.278 360 V C 0.447 176.649 176.094 0.180 0.000 1.021 360 V CA -0.249 62.160 62.300 0.181 0.000 0.838 360 V CB 1.178 33.152 31.823 0.253 0.000 0.999 360 V HN 0.890 nan 8.190 nan 0.000 0.447 361 T N 1.633 116.271 114.554 0.141 0.000 2.942 361 T HA 0.659 5.009 4.350 0.001 0.000 0.289 361 T C -0.009 174.778 174.700 0.146 0.000 1.044 361 T CA -0.240 61.935 62.100 0.126 0.000 1.023 361 T CB 1.551 70.468 68.868 0.080 0.000 1.123 361 T HN 1.098 nan 8.240 nan 0.000 0.512 362 E N 0.638 120.912 120.200 0.123 0.000 2.481 362 E HA -0.029 4.321 4.350 0.001 0.000 0.263 362 E C -1.210 175.466 176.600 0.126 0.000 0.992 362 E CA -0.581 55.889 56.400 0.116 0.000 0.938 362 E CB 0.174 29.914 29.700 0.068 0.000 0.933 362 E HN 0.652 nan 8.360 nan 0.000 0.453 363 Y N 4.280 124.587 120.300 0.011 0.000 2.350 363 Y HA 0.220 4.770 4.550 0.001 0.000 0.340 363 Y C -0.635 175.247 175.900 -0.029 0.000 1.006 363 Y CA -1.202 56.890 58.100 -0.013 0.000 1.166 363 Y CB 0.970 39.422 38.460 -0.014 0.000 1.168 363 Y HN 0.488 nan 8.280 nan 0.000 0.502 364 M N 9.867 129.069 119.600 -0.665 0.000 2.080 364 M HA 0.240 4.720 4.480 0.001 0.000 0.350 364 M C -1.911 173.863 176.300 -0.876 0.000 1.143 364 M CA -2.540 52.427 55.300 -0.555 0.000 1.064 364 M CB 0.855 33.264 32.600 -0.319 0.000 1.429 364 M HN 0.487 nan 8.290 nan 0.000 0.418 365 P HA -0.100 nan 4.420 nan 0.000 0.230 365 P C 0.392 177.362 177.300 -0.551 0.000 1.158 365 P CA 1.299 64.005 63.100 -0.657 0.000 0.769 365 P CB 0.031 31.477 31.700 -0.423 0.000 0.807 366 Y N -0.516 119.678 120.300 -0.177 0.000 2.467 366 Y HA 0.398 4.948 4.550 0.000 0.000 0.250 366 Y C 1.824 177.696 175.900 -0.047 0.000 1.155 366 Y CA 0.512 58.579 58.100 -0.054 0.000 1.249 366 Y CB -0.070 38.355 38.460 -0.058 0.000 1.146 366 Y HN 0.051 nan 8.280 nan 0.000 0.524 367 G N 1.480 110.252 108.800 -0.047 0.000 2.593 367 G HA2 -0.334 3.626 3.960 0.001 0.000 0.237 367 G HA3 -0.334 3.626 3.960 0.001 0.000 0.237 367 G C -0.344 174.520 174.900 -0.061 0.000 1.312 367 G CA -0.411 44.652 45.100 -0.063 0.000 0.896 367 G HN 0.613 nan 8.290 nan 0.000 0.574 368 N N -0.300 118.370 118.700 -0.051 0.000 2.508 368 N HA 0.417 5.157 4.740 0.001 0.000 0.264 368 N C 1.308 176.861 175.510 0.072 0.000 1.216 368 N CA 0.089 53.121 53.050 -0.031 0.000 0.943 368 N CB 1.122 39.607 38.487 -0.004 0.000 1.113 368 N HN 0.933 nan 8.380 nan 0.000 0.447 369 L N 1.786 123.039 121.223 0.051 0.000 2.093 369 L HA 0.029 4.369 4.340 0.001 0.000 0.208 369 L C 1.744 178.716 176.870 0.169 0.000 1.085 369 L CA 1.265 56.162 54.840 0.096 0.000 0.755 369 L CB -1.016 41.061 42.059 0.029 0.000 0.904 369 L HN 0.827 nan 8.230 nan 0.000 0.435 370 L N -0.392 120.921 121.223 0.150 0.000 1.989 370 L HA -0.230 4.110 4.340 0.001 0.000 0.211 370 L C 2.067 179.039 176.870 0.170 0.000 1.071 370 L CA 2.058 56.998 54.840 0.166 0.000 0.749 370 L CB -0.988 41.174 42.059 0.172 0.000 0.890 370 L HN 0.332 nan 8.230 nan 0.000 0.431 371 D N -2.015 118.490 120.400 0.174 0.000 2.183 371 D HA -0.208 4.432 4.640 0.001 0.000 0.203 371 D C 1.965 178.362 176.300 0.163 0.000 0.969 371 D CA 1.164 55.258 54.000 0.157 0.000 0.842 371 D CB -0.159 40.734 40.800 0.155 0.000 0.957 371 D HN 0.460 nan 8.370 nan 0.000 0.484 372 Y N 1.790 122.140 120.300 0.084 0.000 2.097 372 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 372 Y C 2.275 178.229 175.900 0.089 0.000 1.152 372 Y CA 1.425 59.574 58.100 0.081 0.000 1.136 372 Y CB -0.481 38.019 38.460 0.066 0.000 0.975 372 Y HN -0.133 nan 8.280 nan 0.000 0.498 373 L N -0.125 121.214 121.223 0.193 0.000 2.012 373 L HA -0.282 4.058 4.340 0.001 0.000 0.210 373 L C 2.595 179.527 176.870 0.104 0.000 1.073 373 L CA 1.838 56.766 54.840 0.146 0.000 0.748 373 L CB -0.556 41.593 42.059 0.150 0.000 0.891 373 L HN 0.154 nan 8.230 nan 0.000 0.431 374 R N -0.156 120.398 120.500 0.090 0.000 2.120 374 R HA -0.154 4.186 4.340 0.001 0.000 0.234 374 R C 1.727 178.031 176.300 0.006 0.000 1.123 374 R CA 1.305 57.444 56.100 0.065 0.000 0.975 374 R CB -0.099 30.250 30.300 0.082 0.000 0.866 374 R HN 0.476 nan 8.270 nan 0.000 0.446 375 E N -0.432 119.746 120.200 -0.036 0.000 2.489 375 E HA 0.020 4.371 4.350 0.001 0.000 0.204 375 E C 0.416 176.929 176.600 -0.145 0.000 1.006 375 E CA -0.205 56.155 56.400 -0.065 0.000 0.936 375 E CB 0.451 30.133 29.700 -0.030 0.000 1.002 375 E HN 0.348 nan 8.360 nan 0.000 0.488 376 C N 0.931 120.089 119.300 -0.237 0.000 2.656 376 C HA 0.312 4.773 4.460 0.001 0.000 0.391 376 C C 0.571 175.457 174.990 -0.173 0.000 1.300 376 C CA -1.341 57.491 59.018 -0.310 0.000 2.302 376 C CB 0.017 27.501 27.740 -0.426 0.000 2.655 376 C HN 0.144 nan 8.230 nan 0.000 0.656 377 N N 0.896 119.515 118.700 -0.134 0.000 2.408 377 N HA 0.247 4.987 4.740 0.001 0.000 0.257 377 N C 1.045 176.500 175.510 -0.092 0.000 1.064 377 N CA -0.165 52.827 53.050 -0.096 0.000 0.952 377 N CB 0.356 38.811 38.487 -0.053 0.000 1.093 377 N HN 0.678 nan 8.380 nan 0.000 0.490 378 R N 1.303 121.705 120.500 -0.162 0.000 2.280 378 R HA -0.056 4.285 4.340 0.001 0.000 0.207 378 R C 0.788 177.038 176.300 -0.082 0.000 1.043 378 R CA 0.601 56.580 56.100 -0.203 0.000 1.006 378 R CB 0.171 30.205 30.300 -0.443 0.000 0.885 378 R HN 0.522 nan 8.270 nan 0.000 0.467 379 E N 0.655 120.820 120.200 -0.059 0.000 2.208 379 E HA -0.148 4.202 4.350 0.001 0.000 0.193 379 E C 1.663 178.271 176.600 0.012 0.000 0.988 379 E CA 0.929 57.316 56.400 -0.022 0.000 0.828 379 E CB 0.138 29.824 29.700 -0.023 0.000 0.763 379 E HN 0.530 nan 8.360 nan 0.000 0.478 380 E N -0.133 120.082 120.200 0.025 0.000 2.057 380 E HA -0.030 4.321 4.350 0.001 0.000 0.190 380 E C 0.483 177.140 176.600 0.094 0.000 0.969 380 E CA 0.543 56.991 56.400 0.079 0.000 0.812 380 E CB 0.446 30.206 29.700 0.101 0.000 0.777 380 E HN 0.156 nan 8.360 nan 0.000 0.455 381 V N 3.739 123.699 119.914 0.078 0.000 2.276 381 V HA 0.078 4.198 4.120 0.001 0.000 0.249 381 V C 0.536 176.715 176.094 0.143 0.000 1.160 381 V CA 0.198 62.539 62.300 0.067 0.000 1.042 381 V CB -0.179 31.730 31.823 0.143 0.000 1.224 381 V HN 0.344 nan 8.190 nan 0.000 0.496 382 T N 1.692 116.292 114.554 0.078 0.000 2.852 382 T HA 0.606 4.956 4.350 0.001 0.000 0.281 382 T C 1.537 176.292 174.700 0.092 0.000 0.993 382 T CA 0.064 62.223 62.100 0.099 0.000 0.933 382 T CB 1.666 70.567 68.868 0.055 0.000 1.187 382 T HN 0.420 nan 8.240 nan 0.000 0.559 383 A N 0.234 123.103 122.820 0.083 0.000 1.908 383 A HA 0.152 4.472 4.320 0.001 0.000 0.218 383 A C 2.744 180.367 177.584 0.066 0.000 1.181 383 A CA 2.403 54.474 52.037 0.057 0.000 0.627 383 A CB -1.820 17.210 19.000 0.050 0.000 0.818 383 A HN 1.318 nan 8.150 nan 0.000 0.445 384 V N -0.546 119.412 119.914 0.073 0.000 2.287 384 V HA -0.204 3.916 4.120 0.001 0.000 0.248 384 V C 2.586 178.797 176.094 0.194 0.000 1.053 384 V CA 2.892 65.265 62.300 0.121 0.000 1.027 384 V CB -1.104 30.748 31.823 0.048 0.000 0.646 384 V HN 0.271 nan 8.190 nan 0.000 0.447 385 V N -0.172 119.802 119.914 0.100 0.000 2.407 385 V HA -0.270 3.850 4.120 0.001 0.000 0.248 385 V C 2.501 178.612 176.094 0.028 0.000 1.055 385 V CA 1.914 64.249 62.300 0.059 0.000 1.049 385 V CB -0.528 31.181 31.823 -0.189 0.000 0.662 385 V HN 0.687 nan 8.190 nan 0.000 0.455 386 L N -0.946 120.264 121.223 -0.023 0.000 2.083 386 L HA -0.186 4.154 4.340 0.001 0.000 0.209 386 L C 2.481 179.318 176.870 -0.055 0.000 1.083 386 L CA 1.065 55.848 54.840 -0.094 0.000 0.752 386 L CB -0.583 41.374 42.059 -0.170 0.000 0.899 386 L HN 0.324 nan 8.230 nan 0.000 0.433 387 L N -0.867 120.393 121.223 0.062 0.000 2.056 387 L HA -0.245 4.095 4.340 0.001 0.000 0.207 387 L C 2.417 179.297 176.870 0.015 0.000 1.078 387 L CA 1.759 56.668 54.840 0.115 0.000 0.749 387 L CB -1.065 41.185 42.059 0.317 0.000 0.901 387 L HN 0.213 nan 8.230 nan 0.000 0.433 388 Y N -0.373 119.866 120.300 -0.102 0.000 2.224 388 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 388 Y C 2.470 178.194 175.900 -0.293 0.000 1.146 388 Y CA 1.705 59.571 58.100 -0.391 0.000 1.182 388 Y CB -0.290 38.076 38.460 -0.156 0.000 0.983 388 Y HN 0.181 nan 8.280 nan 0.000 0.524 389 M N -0.693 118.752 119.600 -0.258 0.000 2.132 389 M HA -0.152 4.328 4.480 0.001 0.000 0.263 389 M C 2.465 178.580 176.300 -0.308 0.000 1.065 389 M CA 1.639 56.744 55.300 -0.326 0.000 1.122 389 M CB -0.555 31.920 32.600 -0.208 0.000 1.365 389 M HN 0.351 nan 8.290 nan 0.000 0.411 390 A N 0.045 122.661 122.820 -0.340 0.000 1.902 390 A HA -0.135 4.185 4.320 0.001 0.000 0.217 390 A C 2.188 179.481 177.584 -0.484 0.000 1.181 390 A CA 2.166 53.916 52.037 -0.478 0.000 0.623 390 A CB -1.134 17.348 19.000 -0.863 0.000 0.818 390 A HN 0.450 nan 8.150 nan 0.000 0.443 391 T N 0.120 114.403 114.554 -0.451 0.000 2.746 391 T HA -0.187 4.164 4.350 0.001 0.000 0.267 391 T C 2.045 176.678 174.700 -0.112 0.000 1.039 391 T CA 1.785 63.741 62.100 -0.240 0.000 1.142 391 T CB -0.273 68.436 68.868 -0.265 0.000 0.866 391 T HN 0.627 nan 8.240 nan 0.000 0.444 392 Q N 0.033 119.689 119.800 -0.240 0.000 2.119 392 Q HA 0.040 4.380 4.340 0.001 0.000 0.201 392 Q C 2.295 178.220 176.000 -0.126 0.000 0.972 392 Q CA 1.064 56.751 55.803 -0.193 0.000 0.847 392 Q CB -0.286 28.229 28.738 -0.371 0.000 0.903 392 Q HN 0.519 nan 8.270 nan 0.000 0.433 393 I N 0.484 120.973 120.570 -0.134 0.000 2.286 393 I HA -0.232 3.938 4.170 0.001 0.000 0.245 393 I C 2.309 178.315 176.117 -0.185 0.000 1.104 393 I CA 1.064 62.301 61.300 -0.106 0.000 1.397 393 I CB -0.190 37.821 38.000 0.017 0.000 1.072 393 I HN 0.162 nan 8.210 nan 0.000 0.417 394 S N -0.598 115.025 115.700 -0.129 0.000 2.419 394 S HA -0.192 4.279 4.470 0.001 0.000 0.233 394 S C 2.071 176.575 174.600 -0.161 0.000 1.016 394 S CA 1.427 59.510 58.200 -0.195 0.000 0.974 394 S CB -0.542 62.734 63.200 0.126 0.000 0.786 394 S HN 0.386 nan 8.310 nan 0.000 0.492 395 S N 1.898 117.550 115.700 -0.079 0.000 2.355 395 S HA 0.036 4.506 4.470 0.001 0.000 0.222 395 S C 2.201 176.515 174.600 -0.477 0.000 1.031 395 S CA 1.048 59.076 58.200 -0.286 0.000 0.993 395 S CB -0.792 62.402 63.200 -0.010 0.000 0.859 395 S HN 0.717 nan 8.310 nan 0.000 0.453 396 A N 1.700 124.241 122.820 -0.465 0.000 1.902 396 A HA -0.064 4.256 4.320 0.001 0.000 0.217 396 A C 2.168 179.468 177.584 -0.474 0.000 1.181 396 A CA 1.682 53.355 52.037 -0.608 0.000 0.623 396 A CB -0.543 18.275 19.000 -0.304 0.000 0.818 396 A HN 0.527 nan 8.150 nan 0.000 0.443 397 M N -0.722 118.530 119.600 -0.580 0.000 2.319 397 M HA -0.042 4.438 4.480 0.001 0.000 0.265 397 M C 1.901 177.817 176.300 -0.640 0.000 1.068 397 M CA 1.264 56.028 55.300 -0.895 0.000 1.118 397 M CB -1.338 30.094 32.600 -1.947 0.000 1.395 397 M HN 0.673 nan 8.290 nan 0.000 0.435 398 E N -0.347 119.617 120.200 -0.394 0.000 2.110 398 E HA -0.242 4.109 4.350 0.001 0.000 0.193 398 E C 2.013 178.550 176.600 -0.105 0.000 0.988 398 E CA 1.148 57.465 56.400 -0.138 0.000 0.804 398 E CB -0.108 29.487 29.700 -0.175 0.000 0.745 398 E HN 0.536 nan 8.360 nan 0.000 0.458 399 Y N 0.900 121.008 120.300 -0.321 0.000 2.184 399 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 399 Y C 1.899 177.673 175.900 -0.210 0.000 1.129 399 Y CA 1.414 59.355 58.100 -0.267 0.000 1.144 399 Y CB -0.202 38.009 38.460 -0.415 0.000 0.995 399 Y HN -0.022 nan 8.280 nan 0.000 0.513 400 L N 0.440 121.549 121.223 -0.190 0.000 2.046 400 L HA -0.212 4.129 4.340 0.001 0.000 0.208 400 L C 2.595 179.417 176.870 -0.079 0.000 1.077 400 L CA 1.959 56.684 54.840 -0.191 0.000 0.747 400 L CB -0.737 41.320 42.059 -0.004 0.000 0.896 400 L HN 0.341 nan 8.230 nan 0.000 0.432 401 E N 0.399 120.595 120.200 -0.007 0.000 2.070 401 E HA -0.294 4.056 4.350 0.001 0.000 0.197 401 E C 2.427 179.033 176.600 0.010 0.000 1.004 401 E CA 1.942 58.395 56.400 0.088 0.000 0.805 401 E CB 0.098 29.915 29.700 0.194 0.000 0.744 401 E HN 0.129 nan 8.360 nan 0.000 0.451 402 K N 0.539 120.898 120.400 -0.067 0.000 2.063 402 K HA -0.094 4.226 4.320 0.001 0.000 0.208 402 K C 1.932 178.460 176.600 -0.121 0.000 1.048 402 K CA 1.579 57.812 56.287 -0.089 0.000 0.928 402 K CB -0.236 32.194 32.500 -0.116 0.000 0.713 402 K HN 0.197 nan 8.250 nan 0.000 0.442 403 K N -0.074 120.186 120.400 -0.234 0.000 2.525 403 K HA 0.019 4.340 4.320 0.001 0.000 0.192 403 K C 0.580 177.244 176.600 0.108 0.000 1.029 403 K CA 0.548 56.724 56.287 -0.186 0.000 1.029 403 K CB -0.201 31.963 32.500 -0.560 0.000 0.814 403 K HN 0.340 nan 8.250 nan 0.000 0.503 404 N N 0.112 118.865 118.700 0.089 0.000 2.721 404 N HA -0.202 4.538 4.740 0.001 0.000 0.249 404 N C -1.086 174.538 175.510 0.190 0.000 1.072 404 N CA 0.463 53.585 53.050 0.121 0.000 0.710 404 N CB -1.161 37.367 38.487 0.069 0.000 0.993 404 N HN 0.015 nan 8.380 nan 0.000 0.547 405 F N -0.367 119.546 119.950 -0.061 0.000 2.408 405 F HA 0.706 5.233 4.527 0.001 0.000 0.325 405 F C 0.886 176.696 175.800 0.018 0.000 1.082 405 F CA -0.751 57.221 58.000 -0.046 0.000 1.032 405 F CB 1.266 40.220 39.000 -0.077 0.000 1.259 405 F HN -0.167 nan 8.300 nan 0.000 0.503 406 I N 1.751 122.411 120.570 0.150 0.000 2.569 406 I HA 0.202 4.372 4.170 0.001 0.000 0.290 406 I C 0.675 176.891 176.117 0.166 0.000 1.088 406 I CA -0.610 60.785 61.300 0.159 0.000 1.047 406 I CB 1.435 39.488 38.000 0.089 0.000 1.237 406 I HN 0.813 nan 8.210 nan 0.000 0.421 407 H N 4.582 123.746 119.070 0.157 0.000 2.355 407 H HA 0.142 4.698 4.556 0.001 0.000 0.303 407 H C 1.584 176.960 175.328 0.081 0.000 1.061 407 H CA 1.806 57.950 56.048 0.160 0.000 1.368 407 H CB 0.414 30.277 29.762 0.167 0.000 1.412 407 H HN 0.728 nan 8.280 nan 0.000 0.523 408 R N -0.383 120.253 120.500 0.226 0.000 3.977 408 R HA -0.188 4.152 4.340 0.001 0.000 0.428 408 R C -0.599 175.803 176.300 0.171 0.000 1.079 408 R CA 1.225 57.386 56.100 0.103 0.000 1.269 408 R CB -1.270 28.920 30.300 -0.184 0.000 1.856 408 R HN 0.333 nan 8.270 nan 0.000 0.551 409 D N -0.116 120.520 120.400 0.394 0.000 3.078 409 D HA 0.143 4.783 4.640 0.001 0.000 0.363 409 D C -1.224 175.214 176.300 0.230 0.000 1.391 409 D CA -0.390 53.768 54.000 0.262 0.000 0.754 409 D CB 0.367 41.236 40.800 0.115 0.000 1.238 409 D HN -0.036 nan 8.370 nan 0.000 0.500 410 L N 1.765 123.107 121.223 0.198 0.000 2.433 410 L HA 0.632 4.972 4.340 0.001 0.000 0.275 410 L C -0.179 176.729 176.870 0.062 0.000 1.128 410 L CA 0.265 55.115 54.840 0.018 0.000 0.875 410 L CB 0.187 42.333 42.059 0.146 0.000 1.171 410 L HN 0.286 nan 8.230 nan 0.000 0.463 411 A N 3.696 126.491 122.820 -0.041 0.000 2.599 411 A HA 0.657 4.977 4.320 0.001 0.000 0.294 411 A C 0.548 178.137 177.584 0.010 0.000 1.055 411 A CA -0.130 51.872 52.037 -0.059 0.000 0.683 411 A CB 0.269 18.885 19.000 -0.640 0.000 1.278 411 A HN 0.852 nan 8.150 nan 0.000 0.412 412 A N 0.891 123.789 122.820 0.130 0.000 1.986 412 A HA -0.194 4.126 4.320 0.001 0.000 0.220 412 A C 1.909 179.535 177.584 0.070 0.000 1.171 412 A CA 2.201 54.303 52.037 0.107 0.000 0.640 412 A CB -0.636 18.465 19.000 0.168 0.000 0.811 412 A HN 1.157 nan 8.150 nan 0.000 0.451 413 R N -1.016 119.515 120.500 0.053 0.000 2.237 413 R HA 0.028 4.368 4.340 0.001 0.000 0.219 413 R C 0.626 177.001 176.300 0.125 0.000 1.080 413 R CA 1.418 57.582 56.100 0.107 0.000 0.995 413 R CB -0.352 29.982 30.300 0.055 0.000 0.875 413 R HN 0.346 nan 8.270 nan 0.000 0.462 414 N N -0.021 118.691 118.700 0.020 0.000 2.203 414 N HA 0.117 4.858 4.740 0.001 0.000 0.207 414 N C -0.763 174.692 175.510 -0.090 0.000 1.130 414 N CA -0.064 52.977 53.050 -0.015 0.000 0.861 414 N CB 0.618 39.087 38.487 -0.030 0.000 1.005 414 N HN 0.146 nan 8.380 nan 0.000 0.507 415 C N 0.824 120.082 119.300 -0.070 0.000 2.397 415 C HA 0.630 5.090 4.460 0.001 0.000 0.343 415 C C 0.345 175.274 174.990 -0.101 0.000 1.188 415 C CA -0.816 58.146 59.018 -0.094 0.000 1.992 415 C CB 0.971 28.668 27.740 -0.072 0.000 2.358 415 C HN 0.160 nan 8.230 nan 0.000 0.518 416 L N 1.696 122.845 121.223 -0.124 0.000 2.341 416 L HA 0.796 5.137 4.340 0.001 0.000 0.267 416 L C -0.709 176.069 176.870 -0.153 0.000 1.009 416 L CA -0.527 54.227 54.840 -0.143 0.000 0.819 416 L CB 1.750 43.711 42.059 -0.164 0.000 1.323 416 L HN 0.363 nan 8.230 nan 0.000 0.425 417 V N 0.689 120.500 119.914 -0.170 0.000 2.628 417 V HA 0.851 4.972 4.120 0.001 0.000 0.306 417 V C 0.295 176.331 176.094 -0.097 0.000 1.045 417 V CA -0.322 61.844 62.300 -0.223 0.000 0.905 417 V CB 1.538 33.059 31.823 -0.504 0.000 0.997 417 V HN 0.910 nan 8.190 nan 0.000 0.436 418 G N 1.806 110.575 108.800 -0.051 0.000 3.222 418 G HA2 0.559 4.520 3.960 0.001 0.000 0.263 418 G HA3 0.559 4.520 3.960 0.001 0.000 0.263 418 G C -0.778 174.226 174.900 0.174 0.000 1.312 418 G CA -0.529 44.621 45.100 0.085 0.000 0.934 418 G HN 0.488 nan 8.290 nan 0.000 0.577 419 E N 0.388 120.691 120.200 0.171 0.000 2.415 419 E HA 0.044 4.394 4.350 0.001 0.000 0.262 419 E C 0.114 176.722 176.600 0.014 0.000 1.038 419 E CA 0.326 56.817 56.400 0.151 0.000 0.921 419 E CB 0.224 29.994 29.700 0.117 0.000 0.950 419 E HN 0.544 nan 8.360 nan 0.000 0.438 420 N N 1.420 120.078 118.700 -0.070 0.000 2.721 420 N HA -0.257 4.483 4.740 0.001 0.000 0.249 420 N C -0.697 174.836 175.510 0.038 0.000 1.072 420 N CA 0.872 53.879 53.050 -0.072 0.000 0.710 420 N CB -1.649 36.861 38.487 0.037 0.000 0.993 420 N HN 0.666 nan 8.380 nan 0.000 0.547 421 H N -3.915 115.165 119.070 0.017 0.000 2.820 421 H HA -0.153 4.403 4.556 0.001 0.000 0.295 421 H C -0.229 175.063 175.328 -0.061 0.000 1.187 421 H CA 0.545 56.588 56.048 -0.009 0.000 1.144 421 H CB -1.336 28.523 29.762 0.161 0.000 1.354 421 H HN 0.175 nan 8.280 nan 0.000 0.395 422 V N 1.392 121.310 119.914 0.007 0.000 2.572 422 V HA 0.161 4.281 4.120 0.001 0.000 0.291 422 V C 0.664 176.660 176.094 -0.164 0.000 1.039 422 V CA 0.098 62.342 62.300 -0.094 0.000 1.055 422 V CB 1.358 33.159 31.823 -0.038 0.000 0.969 422 V HN 0.145 nan 8.190 nan 0.000 0.482 423 V N 6.397 126.173 119.914 -0.229 0.000 2.555 423 V HA 0.554 4.674 4.120 0.001 0.000 0.302 423 V C -0.163 175.841 176.094 -0.151 0.000 1.038 423 V CA -0.934 61.248 62.300 -0.197 0.000 0.887 423 V CB 1.997 33.687 31.823 -0.222 0.000 0.991 423 V HN 0.843 nan 8.190 nan 0.000 0.434 424 K N 2.915 123.246 120.400 -0.116 0.000 2.443 424 K HA 0.642 4.962 4.320 0.001 0.000 0.252 424 K C -1.248 175.311 176.600 -0.069 0.000 0.933 424 K CA -0.736 55.508 56.287 -0.072 0.000 0.792 424 K CB 2.682 35.153 32.500 -0.048 0.000 1.185 424 K HN 0.411 nan 8.250 nan 0.000 0.425 425 V N 2.211 122.099 119.914 -0.042 0.000 2.775 425 V HA 0.499 4.619 4.120 0.001 0.000 0.299 425 V C 0.241 176.288 176.094 -0.079 0.000 1.062 425 V CA 0.081 62.335 62.300 -0.078 0.000 1.063 425 V CB 1.154 32.936 31.823 -0.068 0.000 0.994 425 V HN 1.001 nan 8.190 nan 0.000 0.483 426 A N 2.615 125.244 122.820 -0.318 0.000 2.525 426 A HA 0.752 5.072 4.320 0.001 0.000 0.291 426 A C -0.793 176.230 177.584 -0.936 0.000 1.268 426 A CA -0.545 51.127 52.037 -0.608 0.000 0.712 426 A CB 0.883 19.722 19.000 -0.267 0.000 1.320 426 A HN 0.736 nan 8.150 nan 0.000 0.456 427 D N -1.168 118.769 120.400 -0.771 0.000 3.437 427 D HA -0.128 4.512 4.640 0.001 0.000 0.243 427 D C -0.650 175.311 176.300 -0.564 0.000 1.104 427 D CA 0.986 54.728 54.000 -0.430 0.000 1.009 427 D CB -1.353 39.351 40.800 -0.161 0.000 0.937 427 D HN 0.417 nan 8.370 nan 0.000 0.417 428 F N -0.309 119.559 119.950 -0.138 0.000 2.668 428 F HA 0.333 4.860 4.527 0.001 0.000 0.297 428 F C 2.246 177.905 175.800 -0.235 0.000 1.124 428 F CA -0.028 57.814 58.000 -0.262 0.000 1.353 428 F CB 0.392 39.298 39.000 -0.158 0.000 0.992 428 F HN 0.329 nan 8.300 nan 0.000 0.524 429 G N 0.516 109.258 108.800 -0.097 0.000 2.469 429 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 429 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 429 G C 1.428 176.267 174.900 -0.102 0.000 1.136 429 G CA 0.823 45.870 45.100 -0.088 0.000 0.759 429 G HN 0.430 nan 8.290 nan 0.000 0.562 430 L N 0.911 122.049 121.223 -0.142 0.000 2.693 430 L HA 0.236 4.576 4.340 0.001 0.000 0.235 430 L C 0.714 177.451 176.870 -0.221 0.000 1.127 430 L CA -0.424 54.317 54.840 -0.165 0.000 0.914 430 L CB 0.355 42.327 42.059 -0.146 0.000 1.193 430 L HN -0.002 nan 8.230 nan 0.000 0.502 431 S N 0.952 116.538 115.700 -0.189 0.000 2.579 431 S HA 0.398 4.868 4.470 0.001 0.000 0.275 431 S C 0.140 174.605 174.600 -0.225 0.000 1.345 431 S CA -0.014 58.097 58.200 -0.147 0.000 1.031 431 S CB 0.731 63.937 63.200 0.010 0.000 0.892 431 S HN 0.287 nan 8.310 nan 0.000 0.529 432 R N 0.331 120.649 120.500 -0.303 0.000 2.643 432 R HA 0.330 4.670 4.340 0.001 0.000 0.269 432 R C -1.644 174.144 176.300 -0.854 0.000 1.037 432 R CA -0.950 54.843 56.100 -0.511 0.000 0.894 432 R CB 1.186 31.169 30.300 -0.527 0.000 1.238 432 R HN 0.434 nan 8.270 nan 0.000 0.459 433 L N 2.787 123.327 121.223 -1.138 0.000 2.367 433 L HA 0.357 4.697 4.340 0.001 0.000 0.275 433 L C -0.485 176.111 176.870 -0.456 0.000 1.129 433 L CA 0.581 54.766 54.840 -1.092 0.000 0.839 433 L CB 0.693 42.273 42.059 -0.798 0.000 1.133 433 L HN 0.536 nan 8.230 nan 0.000 0.453 434 M N 4.198 123.640 119.600 -0.262 0.000 2.209 434 M HA 0.143 4.624 4.480 0.001 0.000 0.355 434 M C 1.312 177.579 176.300 -0.054 0.000 1.171 434 M CA -0.322 54.914 55.300 -0.107 0.000 1.069 434 M CB 1.657 34.240 32.600 -0.029 0.000 1.622 434 M HN 0.838 nan 8.290 nan 0.000 0.459 435 T N 1.750 116.290 114.554 -0.023 0.000 2.821 435 T HA 0.067 4.417 4.350 0.001 0.000 0.267 435 T C 0.730 175.433 174.700 0.004 0.000 1.046 435 T CA 1.757 63.852 62.100 -0.008 0.000 1.139 435 T CB 0.185 69.056 68.868 0.004 0.000 0.871 435 T HN 0.878 nan 8.240 nan 0.000 0.454 436 G N -0.487 108.322 108.800 0.016 0.000 3.291 436 G HA2 0.403 4.364 3.960 0.001 0.000 0.173 436 G HA3 0.403 4.364 3.960 0.001 0.000 0.173 436 G C -0.498 174.418 174.900 0.028 0.000 1.099 436 G CA 0.043 45.153 45.100 0.018 0.000 0.794 436 G HN 0.166 nan 8.290 nan 0.000 0.651 437 D N 0.012 120.429 120.400 0.029 0.000 2.339 437 D HA 0.231 4.872 4.640 0.001 0.000 0.217 437 D C 0.819 177.151 176.300 0.053 0.000 1.050 437 D CA 0.773 54.795 54.000 0.036 0.000 0.856 437 D CB 0.660 41.474 40.800 0.023 0.000 0.922 437 D HN 0.471 nan 8.370 nan 0.000 0.518 438 T N -3.212 111.380 114.554 0.063 0.000 2.864 438 T HA 0.493 4.844 4.350 0.001 0.000 0.299 438 T C -1.472 173.322 174.700 0.156 0.000 1.166 438 T CA -1.002 61.156 62.100 0.097 0.000 1.007 438 T CB 1.912 70.807 68.868 0.046 0.000 1.219 438 T HN -0.041 nan 8.240 nan 0.000 0.506 439 Y N 0.550 120.893 120.300 0.072 0.000 2.406 439 Y HA 0.595 5.145 4.550 0.001 0.000 0.340 439 Y C -0.849 175.133 175.900 0.137 0.000 0.975 439 Y CA -0.550 57.590 58.100 0.067 0.000 1.056 439 Y CB 2.147 40.630 38.460 0.038 0.000 1.210 439 Y HN 0.890 nan 8.280 nan 0.000 0.448 440 T N 6.245 120.424 114.554 -0.626 0.000 2.749 440 T HA 0.676 5.026 4.350 0.001 0.000 0.287 440 T C 0.054 174.314 174.700 -0.733 0.000 0.970 440 T CA -0.337 61.495 62.100 -0.447 0.000 0.980 440 T CB 0.666 69.375 68.868 -0.266 0.000 0.924 440 T HN 0.849 nan 8.240 nan 0.000 0.456 441 A N 3.616 126.332 122.820 -0.174 0.000 2.406 441 A HA 0.284 4.604 4.320 0.001 0.000 0.243 441 A C 0.389 177.976 177.584 0.005 0.000 1.082 441 A CA -0.398 51.679 52.037 0.066 0.000 0.786 441 A CB 0.015 19.386 19.000 0.617 0.000 1.029 441 A HN 0.881 nan 8.150 nan 0.000 0.495 442 H N 0.346 119.463 119.070 0.078 0.000 2.790 442 H HA 0.271 4.828 4.556 0.001 0.000 0.358 442 H C 1.008 176.358 175.328 0.037 0.000 1.103 442 H CA 0.593 56.665 56.048 0.040 0.000 1.426 442 H CB 0.688 30.475 29.762 0.043 0.000 1.424 442 H HN 0.861 nan 8.280 nan 0.000 0.599 443 A N 1.506 124.396 122.820 0.116 0.000 2.584 443 A HA 0.259 4.579 4.320 0.001 0.000 0.239 443 A C 1.465 179.068 177.584 0.031 0.000 1.043 443 A CA 0.710 52.780 52.037 0.055 0.000 0.756 443 A CB -0.685 18.336 19.000 0.035 0.000 0.963 443 A HN 1.037 nan 8.150 nan 0.000 0.511 444 G N 0.722 109.509 108.800 -0.021 0.000 2.148 444 G HA2 0.153 4.113 3.960 0.001 0.000 0.254 444 G HA3 0.153 4.113 3.960 0.001 0.000 0.254 444 G C 0.565 175.397 174.900 -0.114 0.000 0.981 444 G CA 0.510 45.570 45.100 -0.066 0.000 0.670 444 G HN 2.250 nan 8.290 nan 0.000 0.528 445 A N -0.610 122.128 122.820 -0.136 0.000 2.445 445 A HA 0.780 5.100 4.320 0.001 0.000 0.242 445 A C 0.561 177.783 177.584 -0.605 0.000 1.075 445 A CA 1.388 53.278 52.037 -0.245 0.000 0.777 445 A CB 0.439 19.392 19.000 -0.079 0.000 1.013 445 A HN 1.889 nan 8.150 nan 0.000 0.493 446 K N 1.478 121.572 120.400 -0.510 0.000 2.345 446 K HA 0.694 5.015 4.320 0.001 0.000 0.255 446 K C -1.213 175.186 176.600 -0.336 0.000 0.934 446 K CA -0.509 55.497 56.287 -0.469 0.000 0.801 446 K CB 0.947 33.333 32.500 -0.190 0.000 1.137 446 K HN 0.586 nan 8.250 nan 0.000 0.424 447 F N 1.184 121.197 119.950 0.106 0.000 2.579 447 F HA 0.600 5.127 4.527 0.000 0.000 0.324 447 F C -2.016 173.872 175.800 0.146 0.000 1.058 447 F CA -3.066 55.022 58.000 0.148 0.000 0.944 447 F CB 1.906 41.035 39.000 0.216 0.000 1.245 447 F HN 0.327 nan 8.300 nan 0.000 0.477 448 P HA 0.282 nan 4.420 nan 0.000 0.273 448 P C 0.896 178.460 177.300 0.440 0.000 1.319 448 P CA 0.184 63.505 63.100 0.368 0.000 0.885 448 P CB 0.212 32.095 31.700 0.305 0.000 1.015 449 I N 1.986 122.747 120.570 0.318 0.000 2.226 449 I HA -0.278 3.892 4.170 0.001 0.000 0.245 449 I C 1.973 178.184 176.117 0.157 0.000 1.100 449 I CA 1.503 62.926 61.300 0.206 0.000 1.374 449 I CB -0.358 37.703 38.000 0.103 0.000 1.057 449 I HN 0.314 nan 8.210 nan 0.000 0.413 450 K N -0.134 120.375 120.400 0.182 0.000 2.209 450 K HA -0.164 4.156 4.320 0.001 0.000 0.204 450 K C 1.734 178.336 176.600 0.003 0.000 1.048 450 K CA 1.268 57.543 56.287 -0.019 0.000 0.940 450 K CB -0.069 32.308 32.500 -0.204 0.000 0.729 450 K HN 0.450 nan 8.250 nan 0.000 0.451 451 W N 1.069 122.518 121.300 0.247 0.000 3.211 451 W HA 0.105 4.766 4.660 0.000 0.000 0.292 451 W C 0.075 176.779 176.519 0.309 0.000 1.268 451 W CA 0.019 57.551 57.345 0.312 0.000 1.702 451 W CB 0.310 29.929 29.460 0.265 0.000 1.092 451 W HN -0.156 nan 8.180 nan 0.000 0.643 452 T N 1.438 116.192 114.554 0.333 0.000 2.806 452 T HA 0.484 4.835 4.350 0.001 0.000 0.290 452 T C 0.401 174.878 174.700 -0.371 0.000 0.966 452 T CA -0.340 61.805 62.100 0.076 0.000 1.060 452 T CB 1.872 70.789 68.868 0.082 0.000 0.927 452 T HN -0.038 nan 8.240 nan 0.000 0.485 453 A N 5.603 128.066 122.820 -0.596 0.000 2.466 453 A HA 0.362 4.683 4.320 0.001 0.000 0.238 453 A C -0.814 176.225 177.584 -0.907 0.000 1.074 453 A CA -1.137 50.174 52.037 -1.209 0.000 0.774 453 A CB -0.065 18.538 19.000 -0.662 0.000 1.015 453 A HN 0.554 nan 8.150 nan 0.000 0.498 454 P HA -0.220 nan 4.420 nan 0.000 0.215 454 P C 1.125 178.184 177.300 -0.402 0.000 1.153 454 P CA 1.693 64.395 63.100 -0.664 0.000 0.853 454 P CB -0.011 30.968 31.700 -1.202 0.000 0.788 455 E N 0.258 120.168 120.200 -0.484 0.000 2.268 455 E HA -0.090 4.260 4.350 0.001 0.000 0.195 455 E C 1.642 178.094 176.600 -0.247 0.000 0.995 455 E CA 1.150 57.430 56.400 -0.200 0.000 0.836 455 E CB -0.973 28.626 29.700 -0.168 0.000 0.763 455 E HN 0.170 nan 8.360 nan 0.000 0.491 456 S N 1.202 116.619 115.700 -0.472 0.000 2.371 456 S HA 0.041 4.512 4.470 0.001 0.000 0.224 456 S C 2.154 176.537 174.600 -0.361 0.000 1.029 456 S CA 0.731 58.503 58.200 -0.713 0.000 0.978 456 S CB -0.236 62.244 63.200 -1.201 0.000 0.833 456 S HN 0.187 nan 8.310 nan 0.000 0.466 457 L N 1.170 122.259 121.223 -0.224 0.000 2.017 457 L HA -0.144 4.196 4.340 0.001 0.000 0.208 457 L C 2.779 179.540 176.870 -0.183 0.000 1.073 457 L CA 1.440 56.247 54.840 -0.054 0.000 0.745 457 L CB -0.624 41.418 42.059 -0.028 0.000 0.894 457 L HN 0.335 nan 8.230 nan 0.000 0.432 458 A N -1.172 121.446 122.820 -0.337 0.000 1.898 458 A HA -0.117 4.203 4.320 0.001 0.000 0.214 458 A C 1.439 178.621 177.584 -0.671 0.000 1.183 458 A CA 1.199 52.845 52.037 -0.651 0.000 0.622 458 A CB -0.365 18.109 19.000 -0.877 0.000 0.824 458 A HN 0.471 nan 8.150 nan 0.000 0.444 459 Y N -1.641 118.596 120.300 -0.104 0.000 2.641 459 Y HA 0.270 4.820 4.550 0.001 0.000 0.248 459 Y C 0.556 176.409 175.900 -0.078 0.000 1.170 459 Y CA -0.705 57.344 58.100 -0.085 0.000 1.201 459 Y CB -0.022 38.383 38.460 -0.091 0.000 1.232 459 Y HN 0.312 nan 8.280 nan 0.000 0.537 460 N N 0.352 119.067 118.700 0.026 0.000 2.693 460 N HA -0.167 4.573 4.740 0.001 0.000 0.249 460 N C -0.798 174.684 175.510 -0.047 0.000 1.119 460 N CA 1.477 54.579 53.050 0.088 0.000 0.717 460 N CB -1.354 37.257 38.487 0.206 0.000 1.071 460 N HN 0.193 nan 8.380 nan 0.000 0.555 461 T N 0.448 114.874 114.554 -0.214 0.000 2.767 461 T HA 0.554 4.905 4.350 0.001 0.000 0.288 461 T C 0.063 174.525 174.700 -0.397 0.000 0.963 461 T CA -0.192 61.805 62.100 -0.172 0.000 1.019 461 T CB 0.566 69.375 68.868 -0.098 0.000 0.923 461 T HN 0.043 nan 8.240 nan 0.000 0.468 462 F N 1.951 121.899 119.950 -0.003 0.000 2.508 462 F HA 0.684 5.211 4.527 0.001 0.000 0.325 462 F C 0.738 176.579 175.800 0.068 0.000 1.090 462 F CA -0.590 57.430 58.000 0.033 0.000 0.945 462 F CB 2.117 41.180 39.000 0.105 0.000 1.156 462 F HN 0.674 nan 8.300 nan 0.000 0.463 463 S N 0.621 116.457 115.700 0.226 0.000 2.672 463 S HA 0.374 4.844 4.470 0.001 0.000 0.271 463 S C 0.080 174.783 174.600 0.172 0.000 1.171 463 S CA -0.635 57.659 58.200 0.157 0.000 0.817 463 S CB 1.122 64.369 63.200 0.078 0.000 1.150 463 S HN 0.474 nan 8.310 nan 0.000 0.478 464 I N 1.494 122.150 120.570 0.143 0.000 2.454 464 I HA -0.028 4.142 4.170 0.001 0.000 0.254 464 I C 2.058 178.234 176.117 0.098 0.000 1.156 464 I CA 1.492 62.895 61.300 0.172 0.000 1.433 464 I CB -1.318 36.781 38.000 0.166 0.000 1.082 464 I HN 0.728 nan 8.210 nan 0.000 0.432 465 K N 0.766 121.198 120.400 0.055 0.000 2.288 465 K HA -0.061 4.259 4.320 0.001 0.000 0.201 465 K C 2.361 179.024 176.600 0.106 0.000 1.048 465 K CA 1.490 57.793 56.287 0.027 0.000 0.956 465 K CB -0.842 31.668 32.500 0.017 0.000 0.746 465 K HN 0.691 nan 8.250 nan 0.000 0.461 466 S N 1.319 117.095 115.700 0.127 0.000 2.357 466 S HA -0.132 4.338 4.470 0.001 0.000 0.221 466 S C 1.541 176.326 174.600 0.308 0.000 1.031 466 S CA 1.111 59.411 58.200 0.167 0.000 0.982 466 S CB -0.201 63.046 63.200 0.079 0.000 0.853 466 S HN 0.093 nan 8.310 nan 0.000 0.458 467 D N 1.354 121.950 120.400 0.327 0.000 2.190 467 D HA -0.057 4.583 4.640 0.001 0.000 0.200 467 D C 1.992 178.567 176.300 0.458 0.000 0.992 467 D CA 0.985 55.248 54.000 0.438 0.000 0.854 467 D CB -0.505 40.606 40.800 0.519 0.000 0.936 467 D HN 0.351 nan 8.370 nan 0.000 0.462 468 V N 0.442 120.451 119.914 0.159 0.000 2.427 468 V HA -0.176 3.944 4.120 0.001 0.000 0.248 468 V C 2.115 178.384 176.094 0.292 0.000 1.051 468 V CA 1.098 63.389 62.300 -0.016 0.000 1.048 468 V CB -0.397 31.235 31.823 -0.319 0.000 0.666 468 V HN 0.403 nan 8.190 nan 0.000 0.456 469 W N 1.333 122.751 121.300 0.197 0.000 2.333 469 W HA -0.274 4.386 4.660 0.000 0.000 0.316 469 W C 2.511 179.281 176.519 0.418 0.000 1.215 469 W CA 2.595 60.124 57.345 0.306 0.000 1.278 469 W CB -0.615 28.967 29.460 0.204 0.000 1.154 469 W HN 0.293 nan 8.180 nan 0.000 0.486 470 A N 0.302 123.539 122.820 0.695 0.000 1.908 470 A HA -0.273 4.047 4.320 0.001 0.000 0.218 470 A C 1.924 179.848 177.584 0.566 0.000 1.181 470 A CA 1.811 54.242 52.037 0.657 0.000 0.627 470 A CB -1.671 17.687 19.000 0.596 0.000 0.818 470 A HN 0.386 nan 8.150 nan 0.000 0.445 471 F N 1.350 121.531 119.950 0.386 0.000 2.120 471 F HA -0.119 4.409 4.527 0.001 0.000 0.300 471 F C 2.292 178.237 175.800 0.243 0.000 1.095 471 F CA 1.441 59.635 58.000 0.323 0.000 1.249 471 F CB -0.867 38.379 39.000 0.409 0.000 0.995 471 F HN 0.193 nan 8.300 nan 0.000 0.480 472 G N -0.106 108.758 108.800 0.108 0.000 2.440 472 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 472 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 472 G C 1.772 176.790 174.900 0.197 0.000 1.154 472 G CA 1.338 46.340 45.100 -0.165 0.000 0.767 472 G HN 0.360 nan 8.290 nan 0.000 0.552 473 V N 0.804 120.984 119.914 0.442 0.000 2.358 473 V HA -0.117 4.004 4.120 0.001 0.000 0.246 473 V C 2.660 178.940 176.094 0.310 0.000 1.047 473 V CA 1.509 64.005 62.300 0.326 0.000 1.035 473 V CB -0.494 31.340 31.823 0.018 0.000 0.658 473 V HN 0.357 nan 8.190 nan 0.000 0.452 474 L N -0.112 121.293 121.223 0.303 0.000 2.042 474 L HA -0.175 4.165 4.340 0.001 0.000 0.210 474 L C 2.198 179.089 176.870 0.035 0.000 1.076 474 L CA 1.891 56.866 54.840 0.226 0.000 0.749 474 L CB -0.707 41.464 42.059 0.186 0.000 0.893 474 L HN 0.203 nan 8.230 nan 0.000 0.432 475 L N -2.103 119.019 121.223 -0.169 0.000 2.079 475 L HA -0.264 4.077 4.340 0.001 0.000 0.210 475 L C 2.416 179.294 176.870 0.012 0.000 1.081 475 L CA 1.829 56.548 54.840 -0.202 0.000 0.752 475 L CB -0.623 41.242 42.059 -0.323 0.000 0.896 475 L HN 0.532 nan 8.230 nan 0.000 0.433 476 W N 1.174 122.456 121.300 -0.031 0.000 2.388 476 W HA -0.159 4.501 4.660 0.001 0.000 0.294 476 W C 2.429 178.953 176.519 0.007 0.000 1.212 476 W CA 1.324 58.687 57.345 0.030 0.000 1.271 476 W CB 0.084 29.623 29.460 0.130 0.000 1.126 476 W HN 0.090 nan 8.180 nan 0.000 0.535 477 E N 0.184 120.575 120.200 0.319 0.000 2.058 477 E HA -0.273 4.077 4.350 0.001 0.000 0.194 477 E C 2.064 178.643 176.600 -0.035 0.000 0.997 477 E CA 1.932 58.445 56.400 0.190 0.000 0.801 477 E CB -0.563 29.317 29.700 0.301 0.000 0.746 477 E HN 0.389 nan 8.360 nan 0.000 0.450 478 I N 1.208 121.735 120.570 -0.071 0.000 2.202 478 I HA -0.241 3.930 4.170 0.001 0.000 0.242 478 I C 2.635 178.552 176.117 -0.334 0.000 1.091 478 I CA 0.888 62.078 61.300 -0.183 0.000 1.368 478 I CB -0.378 37.519 38.000 -0.171 0.000 1.058 478 I HN 0.054 nan 8.210 nan 0.000 0.410 479 A N 0.622 123.264 122.820 -0.298 0.000 1.986 479 A HA -0.241 4.080 4.320 0.001 0.000 0.220 479 A C 2.195 179.541 177.584 -0.396 0.000 1.171 479 A CA 2.478 54.312 52.037 -0.338 0.000 0.640 479 A CB -1.126 17.702 19.000 -0.286 0.000 0.811 479 A HN 0.554 nan 8.150 nan 0.000 0.451 480 T N -6.572 107.711 114.554 -0.451 0.000 3.163 480 T HA 0.282 4.632 4.350 0.001 0.000 0.252 480 T C 0.251 174.917 174.700 -0.057 0.000 1.056 480 T CA 0.168 62.054 62.100 -0.357 0.000 0.947 480 T CB -0.655 67.793 68.868 -0.700 0.000 1.016 480 T HN 0.521 nan 8.240 nan 0.000 0.554 481 Y N 1.187 121.403 120.300 -0.139 0.000 3.491 481 Y HA -0.121 4.429 4.550 0.001 0.000 0.215 481 Y C 1.379 177.261 175.900 -0.031 0.000 1.219 481 Y CA 0.906 58.964 58.100 -0.070 0.000 1.485 481 Y CB -2.035 36.382 38.460 -0.072 0.000 1.450 481 Y HN 0.749 nan 8.280 nan 0.000 0.603 482 G N -0.907 107.928 108.800 0.059 0.000 2.141 482 G HA2 -0.275 3.685 3.960 0.001 0.000 0.195 482 G HA3 -0.275 3.685 3.960 0.001 0.000 0.195 482 G C 0.152 175.135 174.900 0.138 0.000 1.012 482 G CA -0.099 45.070 45.100 0.116 0.000 0.696 482 G HN 0.395 nan 8.290 nan 0.000 0.508 483 M N 0.861 120.518 119.600 0.095 0.000 2.228 483 M HA 0.423 4.904 4.480 0.001 0.000 0.326 483 M C 0.825 177.332 176.300 0.346 0.000 1.122 483 M CA 0.026 55.424 55.300 0.164 0.000 1.161 483 M CB 0.788 33.420 32.600 0.053 0.000 1.437 483 M HN 0.182 nan 8.290 nan 0.000 0.465 484 S N 2.783 118.683 115.700 0.335 0.000 2.545 484 S HA 0.365 4.835 4.470 0.001 0.000 0.275 484 S C -2.322 172.427 174.600 0.249 0.000 1.299 484 S CA -1.195 57.188 58.200 0.306 0.000 1.048 484 S CB 0.353 63.688 63.200 0.225 0.000 0.938 484 S HN 0.363 nan 8.310 nan 0.000 0.496 485 P HA 0.152 nan 4.420 nan 0.000 0.272 485 P C -0.664 176.476 177.300 -0.267 0.000 1.223 485 P CA -0.248 62.552 63.100 -0.500 0.000 0.784 485 P CB -0.136 31.147 31.700 -0.695 0.000 0.923 486 Y N -1.203 118.824 120.300 -0.457 0.000 3.054 486 Y HA -0.184 4.366 4.550 0.001 0.000 0.210 486 Y C -1.410 174.428 175.900 -0.104 0.000 1.212 486 Y CA -0.377 57.581 58.100 -0.237 0.000 1.118 486 Y CB -2.513 35.814 38.460 -0.222 0.000 1.292 486 Y HN 0.381 nan 8.280 nan 0.000 0.533 487 P HA 0.064 nan 4.420 nan 0.000 0.260 487 P C 1.204 178.550 177.300 0.076 0.000 1.172 487 P CA 1.859 65.017 63.100 0.097 0.000 0.760 487 P CB 0.904 32.684 31.700 0.133 0.000 0.773 488 G N 3.049 111.888 108.800 0.065 0.000 2.166 488 G HA2 -0.272 3.688 3.960 0.001 0.000 0.260 488 G HA3 -0.272 3.688 3.960 0.001 0.000 0.260 488 G C 0.196 175.105 174.900 0.016 0.000 0.986 488 G CA -0.150 44.974 45.100 0.041 0.000 0.683 488 G HN 0.527 nan 8.290 nan 0.000 0.527 489 I N 0.795 121.372 120.570 0.011 0.000 2.472 489 I HA 0.218 4.388 4.170 0.001 0.000 0.290 489 I C 0.449 176.541 176.117 -0.041 0.000 1.016 489 I CA -0.723 60.554 61.300 -0.038 0.000 1.348 489 I CB 0.966 38.924 38.000 -0.070 0.000 1.417 489 I HN 0.053 nan 8.210 nan 0.000 0.521 490 D N 5.732 126.099 120.400 -0.055 0.000 2.382 490 D HA 0.048 4.688 4.640 0.001 0.000 0.259 490 D C 1.050 177.313 176.300 -0.062 0.000 1.224 490 D CA 0.188 54.162 54.000 -0.044 0.000 0.894 490 D CB 0.919 41.694 40.800 -0.042 0.000 1.127 490 D HN 0.411 nan 8.370 nan 0.000 0.487 491 L N 3.033 124.230 121.223 -0.044 0.000 2.137 491 L HA -0.266 4.074 4.340 0.001 0.000 0.213 491 L C 2.269 179.108 176.870 -0.051 0.000 1.085 491 L CA 1.657 56.467 54.840 -0.050 0.000 0.760 491 L CB -0.573 41.480 42.059 -0.010 0.000 0.893 491 L HN 0.479 nan 8.230 nan 0.000 0.434 492 S N -1.763 113.913 115.700 -0.039 0.000 2.607 492 S HA -0.056 4.415 4.470 0.001 0.000 0.224 492 S C 1.606 176.186 174.600 -0.033 0.000 0.969 492 S CA 0.163 58.343 58.200 -0.034 0.000 0.927 492 S CB 0.061 63.242 63.200 -0.031 0.000 0.772 492 S HN 0.439 nan 8.310 nan 0.000 0.533 493 Q N 0.453 120.221 119.800 -0.053 0.000 2.319 493 Q HA 0.257 4.597 4.340 0.001 0.000 0.209 493 Q C 1.980 177.927 176.000 -0.088 0.000 0.884 493 Q CA 0.234 56.000 55.803 -0.062 0.000 0.938 493 Q CB 0.067 28.753 28.738 -0.087 0.000 1.098 493 Q HN 0.498 nan 8.270 nan 0.000 0.517 494 V N 0.650 120.492 119.914 -0.121 0.000 2.237 494 V HA -0.303 3.817 4.120 0.001 0.000 0.245 494 V C 2.053 178.088 176.094 -0.098 0.000 1.046 494 V CA 2.082 64.253 62.300 -0.214 0.000 1.007 494 V CB -0.820 30.804 31.823 -0.331 0.000 0.638 494 V HN 0.292 nan 8.190 nan 0.000 0.445 495 Y N 1.306 121.536 120.300 -0.116 0.000 2.069 495 Y HA -0.343 4.207 4.550 0.001 0.000 0.278 495 Y C 2.481 178.386 175.900 0.009 0.000 1.175 495 Y CA 2.430 60.509 58.100 -0.035 0.000 1.134 495 Y CB -0.425 38.010 38.460 -0.041 0.000 0.965 495 Y HN 0.381 nan 8.280 nan 0.000 0.498 496 D N -0.278 120.217 120.400 0.159 0.000 2.144 496 D HA -0.177 4.463 4.640 0.001 0.000 0.199 496 D C 2.156 178.433 176.300 -0.039 0.000 0.984 496 D CA 1.489 55.528 54.000 0.065 0.000 0.834 496 D CB -0.324 40.510 40.800 0.056 0.000 0.955 496 D HN 0.473 nan 8.370 nan 0.000 0.465 497 L N -0.203 120.988 121.223 -0.054 0.000 2.017 497 L HA -0.148 4.193 4.340 0.001 0.000 0.208 497 L C 2.718 179.605 176.870 0.027 0.000 1.073 497 L CA 0.699 55.511 54.840 -0.046 0.000 0.745 497 L CB -0.413 41.555 42.059 -0.153 0.000 0.894 497 L HN 0.115 nan 8.230 nan 0.000 0.432 498 L N -0.412 120.821 121.223 0.017 0.000 2.012 498 L HA -0.264 4.076 4.340 0.001 0.000 0.210 498 L C 2.627 179.472 176.870 -0.042 0.000 1.073 498 L CA 1.511 56.414 54.840 0.106 0.000 0.748 498 L CB -0.507 41.645 42.059 0.154 0.000 0.891 498 L HN 0.347 nan 8.230 nan 0.000 0.431 499 E N 0.144 120.167 120.200 -0.295 0.000 2.153 499 E HA -0.204 4.146 4.350 0.001 0.000 0.194 499 E C 1.707 178.044 176.600 -0.439 0.000 0.988 499 E CA 0.877 56.855 56.400 -0.704 0.000 0.811 499 E CB 0.255 29.615 29.700 -0.566 0.000 0.746 499 E HN 0.270 nan 8.360 nan 0.000 0.466 500 K N -0.929 119.348 120.400 -0.205 0.000 2.487 500 K HA 0.037 4.357 4.320 0.001 0.000 0.192 500 K C 1.022 177.585 176.600 -0.062 0.000 1.027 500 K CA 0.801 57.016 56.287 -0.119 0.000 1.054 500 K CB 0.969 33.436 32.500 -0.055 0.000 0.824 500 K HN 0.327 nan 8.250 nan 0.000 0.510 501 G N 1.129 109.902 108.800 -0.044 0.000 2.184 501 G HA2 -0.283 3.677 3.960 0.001 0.000 0.206 501 G HA3 -0.283 3.677 3.960 0.001 0.000 0.206 501 G C -0.161 174.795 174.900 0.094 0.000 0.995 501 G CA -0.195 44.915 45.100 0.017 0.000 0.651 501 G HN 0.372 nan 8.290 nan 0.000 0.511 502 Y N 3.001 123.310 120.300 0.015 0.000 2.511 502 Y HA 0.612 5.162 4.550 0.000 0.000 0.332 502 Y C 0.617 176.558 175.900 0.069 0.000 1.177 502 Y CA -0.052 58.072 58.100 0.040 0.000 1.422 502 Y CB 0.493 38.969 38.460 0.027 0.000 1.271 502 Y HN 0.208 nan 8.280 nan 0.000 0.550 503 R N 5.671 125.857 120.500 -0.523 0.000 2.808 503 R HA 0.363 4.703 4.340 0.001 0.000 0.272 503 R C -0.881 175.028 176.300 -0.651 0.000 0.995 503 R CA -1.221 54.652 56.100 -0.379 0.000 0.917 503 R CB 1.785 32.073 30.300 -0.020 0.000 1.217 503 R HN 0.831 nan 8.270 nan 0.000 0.471 504 M N 1.649 120.931 119.600 -0.529 0.000 2.249 504 M HA -0.011 4.469 4.480 0.001 0.000 0.340 504 M C 1.051 177.383 176.300 0.054 0.000 1.166 504 M CA 0.360 55.407 55.300 -0.421 0.000 1.115 504 M CB 0.478 32.511 32.600 -0.944 0.000 1.606 504 M HN 0.598 nan 8.290 nan 0.000 0.448 505 E N 2.294 122.542 120.200 0.081 0.000 2.374 505 E HA 0.072 4.422 4.350 0.001 0.000 0.260 505 E C -0.384 176.282 176.600 0.109 0.000 1.101 505 E CA -0.823 55.639 56.400 0.102 0.000 0.907 505 E CB 0.876 30.603 29.700 0.045 0.000 1.014 505 E HN 0.736 nan 8.360 nan 0.000 0.427 506 Q N 1.508 121.055 119.800 -0.421 0.000 2.262 506 Q HA 0.197 4.538 4.340 0.001 0.000 0.272 506 Q C -2.038 173.805 176.000 -0.262 0.000 1.076 506 Q CA -1.629 53.714 55.803 -0.767 0.000 0.905 506 Q CB 0.225 28.214 28.738 -1.249 0.000 1.182 506 Q HN 0.423 nan 8.270 nan 0.000 0.390 507 P HA -0.039 nan 4.420 nan 0.000 0.267 507 P C -0.910 176.299 177.300 -0.151 0.000 1.200 507 P CA -0.050 62.932 63.100 -0.196 0.000 0.772 507 P CB 0.556 32.049 31.700 -0.345 0.000 0.855 508 E N 0.814 120.949 120.200 -0.108 0.000 2.392 508 E HA 0.342 4.693 4.350 0.001 0.000 0.264 508 E C 1.448 178.013 176.600 -0.057 0.000 1.024 508 E CA 1.432 57.788 56.400 -0.073 0.000 0.903 508 E CB -0.297 29.374 29.700 -0.048 0.000 0.963 508 E HN 0.673 nan 8.360 nan 0.000 0.432 509 G N 2.712 111.487 108.800 -0.041 0.000 2.245 509 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 509 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 509 G C 0.475 175.360 174.900 -0.025 0.000 0.985 509 G CA 0.194 45.283 45.100 -0.017 0.000 0.625 509 G HN 0.745 nan 8.290 nan 0.000 0.536 510 C N 3.806 123.074 119.300 -0.054 0.000 2.566 510 C HA 0.609 5.069 4.460 0.001 0.000 0.393 510 C C -1.258 173.725 174.990 -0.011 0.000 1.309 510 C CA -1.759 57.236 59.018 -0.039 0.000 1.801 510 C CB 0.017 27.721 27.740 -0.061 0.000 2.493 510 C HN 0.398 nan 8.230 nan 0.000 0.575 511 P HA 0.225 nan 4.420 nan 0.000 0.271 511 P C -2.041 175.283 177.300 0.041 0.000 1.218 511 P CA -1.131 61.982 63.100 0.022 0.000 0.780 511 P CB 0.186 31.904 31.700 0.030 0.000 0.901 512 P HA -0.224 nan 4.420 nan 0.000 0.216 512 P C 1.369 178.699 177.300 0.050 0.000 1.157 512 P CA 1.799 64.936 63.100 0.062 0.000 0.880 512 P CB 0.014 31.733 31.700 0.032 0.000 0.791 513 K N -0.491 119.913 120.400 0.006 0.000 2.103 513 K HA -0.072 4.249 4.320 0.001 0.000 0.207 513 K C 1.947 178.506 176.600 -0.069 0.000 1.048 513 K CA 0.953 57.215 56.287 -0.041 0.000 0.930 513 K CB -1.402 31.065 32.500 -0.054 0.000 0.716 513 K HN 0.009 nan 8.250 nan 0.000 0.444 514 V N -0.072 119.830 119.914 -0.019 0.000 2.453 514 V HA -0.210 3.910 4.120 0.001 0.000 0.247 514 V C 1.976 178.067 176.094 -0.006 0.000 1.048 514 V CA 1.482 63.776 62.300 -0.010 0.000 1.049 514 V CB -0.572 31.305 31.823 0.091 0.000 0.672 514 V HN 0.222 nan 8.190 nan 0.000 0.457 515 Y N 2.001 122.248 120.300 -0.089 0.000 2.242 515 Y HA -0.168 4.383 4.550 0.001 0.000 0.291 515 Y C 2.552 178.361 175.900 -0.153 0.000 1.137 515 Y CA 1.838 59.872 58.100 -0.109 0.000 1.181 515 Y CB -0.649 37.775 38.460 -0.059 0.000 0.989 515 Y HN 0.368 nan 8.280 nan 0.000 0.527 516 E N 0.354 120.447 120.200 -0.178 0.000 2.077 516 E HA -0.202 4.148 4.350 0.001 0.000 0.193 516 E C 2.054 178.471 176.600 -0.305 0.000 0.989 516 E CA 1.510 57.761 56.400 -0.249 0.000 0.800 516 E CB -1.186 28.438 29.700 -0.127 0.000 0.746 516 E HN 0.488 nan 8.360 nan 0.000 0.452 517 L N -0.484 120.580 121.223 -0.264 0.000 2.046 517 L HA 0.004 4.344 4.340 0.001 0.000 0.208 517 L C 2.729 179.382 176.870 -0.361 0.000 1.077 517 L CA 2.409 57.090 54.840 -0.264 0.000 0.747 517 L CB -0.226 41.679 42.059 -0.257 0.000 0.896 517 L HN 0.502 nan 8.230 nan 0.000 0.432 518 M N -1.357 117.969 119.600 -0.456 0.000 2.080 518 M HA -0.239 4.241 4.480 0.001 0.000 0.260 518 M C 2.289 177.855 176.300 -1.224 0.000 1.068 518 M CA 1.619 56.455 55.300 -0.774 0.000 1.109 518 M CB -0.198 32.019 32.600 -0.639 0.000 1.342 518 M HN 0.179 nan 8.290 nan 0.000 0.405 519 R N 0.087 119.995 120.500 -0.987 0.000 2.120 519 R HA -0.059 4.281 4.340 0.001 0.000 0.234 519 R C 2.123 178.142 176.300 -0.468 0.000 1.123 519 R CA 1.467 57.126 56.100 -0.736 0.000 0.975 519 R CB -1.217 28.731 30.300 -0.586 0.000 0.866 519 R HN 0.523 nan 8.270 nan 0.000 0.446 520 A N 0.480 123.060 122.820 -0.400 0.000 1.933 520 A HA -0.163 4.157 4.320 0.001 0.000 0.218 520 A C 2.475 179.927 177.584 -0.220 0.000 1.175 520 A CA 1.532 53.428 52.037 -0.236 0.000 0.628 520 A CB -0.757 18.130 19.000 -0.189 0.000 0.814 520 A HN 0.416 nan 8.150 nan 0.000 0.444 521 C N -2.299 116.781 119.300 -0.366 0.000 2.432 521 C HA -0.070 4.390 4.460 0.001 0.000 0.282 521 C C 1.354 176.191 174.990 -0.255 0.000 1.388 521 C CA -0.297 58.545 59.018 -0.293 0.000 1.777 521 C CB -1.534 25.991 27.740 -0.358 0.000 1.882 521 C HN 0.815 nan 8.230 nan 0.000 0.520 522 W N 1.204 122.229 121.300 -0.457 0.000 3.194 522 W HA 0.295 4.955 4.660 0.000 0.000 0.408 522 W C 0.492 176.927 176.519 -0.140 0.000 1.072 522 W CA -1.088 55.774 57.345 -0.806 0.000 1.953 522 W CB -0.787 28.125 29.460 -0.914 0.000 1.091 522 W HN 0.200 nan 8.180 nan 0.000 0.699 523 K N 0.707 121.221 120.400 0.191 0.000 2.448 523 K HA -0.116 4.204 4.320 0.001 0.000 0.278 523 K C 1.239 178.099 176.600 0.433 0.000 1.009 523 K CA -0.178 56.265 56.287 0.259 0.000 0.995 523 K CB 1.034 33.621 32.500 0.145 0.000 0.917 523 K HN 0.171 nan 8.250 nan 0.000 0.481 524 W N 2.970 124.408 121.300 0.231 0.000 2.332 524 W HA -0.164 4.497 4.660 0.001 0.000 0.321 524 W C -0.125 176.480 176.519 0.143 0.000 1.219 524 W CA 1.196 58.657 57.345 0.194 0.000 1.277 524 W CB 0.139 29.656 29.460 0.096 0.000 1.161 524 W HN 0.307 nan 8.180 nan 0.000 0.476 525 S N 1.774 117.619 115.700 0.241 0.000 2.488 525 S HA 0.056 4.527 4.470 0.001 0.000 0.278 525 S C -1.554 173.078 174.600 0.053 0.000 1.259 525 S CA -0.961 57.296 58.200 0.096 0.000 1.061 525 S CB 1.163 64.449 63.200 0.143 0.000 0.910 525 S HN 0.002 nan 8.310 nan 0.000 0.491 526 P HA -0.144 nan 4.420 nan 0.000 0.217 526 P C 1.317 178.629 177.300 0.020 0.000 1.148 526 P CA 1.076 64.181 63.100 0.008 0.000 0.828 526 P CB 0.082 31.762 31.700 -0.033 0.000 0.783 527 A N -0.014 122.816 122.820 0.017 0.000 1.972 527 A HA -0.204 4.117 4.320 0.001 0.000 0.219 527 A C 1.811 179.406 177.584 0.019 0.000 1.169 527 A CA 1.933 53.979 52.037 0.014 0.000 0.635 527 A CB -1.243 17.766 19.000 0.015 0.000 0.810 527 A HN 0.114 nan 8.150 nan 0.000 0.446 528 D N -0.367 120.055 120.400 0.037 0.000 2.347 528 D HA 0.013 4.653 4.640 0.001 0.000 0.215 528 D C 0.679 176.990 176.300 0.017 0.000 0.976 528 D CA 0.309 54.328 54.000 0.033 0.000 0.884 528 D CB -0.106 40.728 40.800 0.057 0.000 0.915 528 D HN 0.443 nan 8.370 nan 0.000 0.526 529 R N 1.643 122.155 120.500 0.019 0.000 2.594 529 R HA 0.216 4.556 4.340 0.001 0.000 0.272 529 R C -2.108 174.164 176.300 -0.046 0.000 1.074 529 R CA -1.179 54.916 56.100 -0.008 0.000 1.105 529 R CB 0.148 30.458 30.300 0.017 0.000 1.008 529 R HN 0.033 nan 8.270 nan 0.000 0.472 530 P HA -0.016 nan 4.420 nan 0.000 0.272 530 P C -0.504 176.721 177.300 -0.125 0.000 1.230 530 P CA -0.328 62.725 63.100 -0.078 0.000 0.788 530 P CB 0.934 32.591 31.700 -0.072 0.000 0.949 531 S N 0.542 116.189 115.700 -0.087 0.000 2.614 531 S HA 0.184 4.654 4.470 0.001 0.000 0.265 531 S C 1.011 175.554 174.600 -0.095 0.000 1.303 531 S CA -0.300 57.841 58.200 -0.099 0.000 1.000 531 S CB -0.133 63.059 63.200 -0.012 0.000 0.935 531 S HN 0.207 nan 8.310 nan 0.000 0.551 532 F N 1.108 121.047 119.950 -0.017 0.000 2.269 532 F HA 0.069 4.596 4.527 0.001 0.000 0.301 532 F C 2.601 178.396 175.800 -0.010 0.000 1.082 532 F CA 0.873 58.837 58.000 -0.059 0.000 1.360 532 F CB -1.212 37.728 39.000 -0.101 0.000 1.041 532 F HN 0.793 nan 8.300 nan 0.000 0.512 533 A N -0.032 122.894 122.820 0.177 0.000 1.855 533 A HA -0.175 4.145 4.320 0.001 0.000 0.215 533 A C 2.163 179.833 177.584 0.143 0.000 1.191 533 A CA 1.613 53.734 52.037 0.140 0.000 0.613 533 A CB -0.755 18.299 19.000 0.090 0.000 0.829 533 A HN 0.379 nan 8.150 nan 0.000 0.442 534 E N -0.683 119.569 120.200 0.088 0.000 2.049 534 E HA -0.166 4.185 4.350 0.001 0.000 0.198 534 E C 2.120 178.762 176.600 0.069 0.000 1.007 534 E CA 1.811 58.244 56.400 0.055 0.000 0.809 534 E CB -0.459 29.248 29.700 0.012 0.000 0.749 534 E HN 0.582 nan 8.360 nan 0.000 0.450 535 T N -0.163 114.451 114.554 0.100 0.000 2.665 535 T HA -0.243 4.107 4.350 0.001 0.000 0.268 535 T C 1.774 176.626 174.700 0.253 0.000 1.035 535 T CA 1.942 64.135 62.100 0.156 0.000 1.151 535 T CB -0.447 68.568 68.868 0.245 0.000 0.862 535 T HN 0.333 nan 8.240 nan 0.000 0.438 536 H N 0.630 119.813 119.070 0.189 0.000 2.389 536 H HA -0.043 4.513 4.556 0.001 0.000 0.299 536 H C 2.601 178.025 175.328 0.160 0.000 1.081 536 H CA 1.902 58.068 56.048 0.198 0.000 1.345 536 H CB -0.305 29.522 29.762 0.108 0.000 1.393 536 H HN 0.150 nan 8.280 nan 0.000 0.520 537 Q N -0.363 119.507 119.800 0.117 0.000 2.096 537 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 537 Q C 2.662 178.648 176.000 -0.023 0.000 0.982 537 Q CA 1.345 57.170 55.803 0.036 0.000 0.850 537 Q CB -0.895 27.882 28.738 0.065 0.000 0.901 537 Q HN 0.762 nan 8.270 nan 0.000 0.422 538 A N -0.909 121.880 122.820 -0.051 0.000 1.933 538 A HA -0.062 4.258 4.320 0.001 0.000 0.218 538 A C 1.841 179.321 177.584 -0.173 0.000 1.175 538 A CA 1.657 53.602 52.037 -0.154 0.000 0.628 538 A CB -0.650 18.190 19.000 -0.266 0.000 0.814 538 A HN 0.589 nan 8.150 nan 0.000 0.444 539 F N -0.212 119.730 119.950 -0.013 0.000 2.234 539 F HA 0.003 4.531 4.527 0.001 0.000 0.296 539 F C 2.372 178.166 175.800 -0.010 0.000 1.089 539 F CA 1.334 59.333 58.000 -0.001 0.000 1.343 539 F CB -0.375 38.626 39.000 0.001 0.000 1.040 539 F HN 0.284 nan 8.300 nan 0.000 0.498 540 E N -0.403 119.817 120.200 0.035 0.000 2.110 540 E HA -0.168 4.182 4.350 0.001 0.000 0.193 540 E C 2.081 178.752 176.600 0.119 0.000 0.988 540 E CA 1.649 58.071 56.400 0.036 0.000 0.804 540 E CB -0.085 29.547 29.700 -0.113 0.000 0.745 540 E HN 0.282 nan 8.360 nan 0.000 0.458 541 T N 0.714 115.305 114.554 0.061 0.000 2.708 541 T HA -0.155 4.196 4.350 0.001 0.000 0.266 541 T C 1.864 176.606 174.700 0.070 0.000 1.037 541 T CA 1.184 63.313 62.100 0.050 0.000 1.146 541 T CB -0.103 68.770 68.868 0.009 0.000 0.865 541 T HN 0.150 nan 8.240 nan 0.000 0.435 542 M N 0.059 119.710 119.600 0.085 0.000 2.117 542 M HA -0.041 4.440 4.480 0.001 0.000 0.262 542 M C 2.026 178.425 176.300 0.164 0.000 1.065 542 M CA 1.544 56.906 55.300 0.103 0.000 1.114 542 M CB -0.469 32.199 32.600 0.113 0.000 1.361 542 M HN 0.183 nan 8.290 nan 0.000 0.408 543 F N 0.682 120.677 119.950 0.074 0.000 2.287 543 F HA -0.271 4.256 4.527 0.000 0.000 0.301 543 F C 2.531 178.349 175.800 0.030 0.000 1.069 543 F CA 1.984 60.024 58.000 0.068 0.000 1.372 543 F CB -0.937 38.117 39.000 0.089 0.000 1.056 543 F HN 0.327 nan 8.300 nan 0.000 0.523 544 H N -1.157 117.921 119.070 0.014 0.000 2.273 544 H HA 0.133 4.689 4.556 0.001 0.000 0.317 544 H C 1.219 176.505 175.328 -0.071 0.000 1.062 544 H CA 0.590 56.597 56.048 -0.068 0.000 1.419 544 H CB -1.270 28.492 29.762 -0.001 0.000 1.442 544 H HN 0.123 nan 8.280 nan 0.000 0.542 545 D N 0.000 120.385 120.400 -0.026 0.000 6.856 545 D HA 0.000 4.640 4.640 0.001 0.000 0.175 545 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 545 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 545 D HN 0.000 nan 8.370 nan 0.000 0.683