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 3pam_1_B DATA FIRST_RESID 319 DATA SEQUENCE DIXGFVFNTR RTLFKDKRVR QALSILFDFE WVNHHLFNNI YTRTEGYWDG DATA SEQUENCE SILSSIGKPA SEEEKALLAP YPDAVLPEVX DGSWRISKXX XXXXDRLNAQ DATA SEQUENCE KAWKLLQEAG FTKKNNRLIA PNGLPFQFEI XTQSLEEEKV ALAFQSNLSR DATA SEQUENCE LGIHAEIRTV DDSQYQNRLG XFNYDXIIGK LKNSLSPGNE QINRWSSASR DATA SEQUENCE NLKGSFNFSG ASDPAIDAXI TAILDAHSQV DFIAAVRALD RILISGSYYI DATA SEQUENCE PLYHLS 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 319 D HA 0.000 nan 4.640 nan 0.000 0.175 319 D C 0.000 176.173 176.300 -0.212 0.000 2.045 319 D CA 0.000 53.904 54.000 -0.159 0.000 0.868 319 D CB 0.000 40.726 40.800 -0.123 0.000 0.688 323 F N 0.473 120.129 119.950 -0.490 0.000 2.467 323 F HA 0.454 4.981 4.527 0.000 0.000 0.362 323 F C 0.823 176.216 175.800 -0.678 0.000 1.090 323 F CA -0.167 57.490 58.000 -0.572 0.000 1.202 323 F CB 1.727 40.319 39.000 -0.681 0.000 1.113 323 F HN 0.124 nan 8.300 nan 0.000 0.541 324 V N 5.887 125.529 119.914 -0.454 0.000 2.333 324 V HA 0.201 4.321 4.120 0.000 0.000 0.274 324 V C -0.180 175.763 176.094 -0.253 0.000 1.028 324 V CA -0.978 61.046 62.300 -0.461 0.000 0.851 324 V CB 0.016 31.573 31.823 -0.443 0.000 1.000 324 V HN 0.396 nan 8.190 nan 0.000 0.456 325 F N 3.234 123.086 119.950 -0.165 0.000 2.578 325 F HA 0.154 4.681 4.527 -0.000 0.000 0.381 325 F C 1.084 176.908 175.800 0.040 0.000 1.069 325 F CA 0.140 57.938 58.000 -0.336 0.000 1.231 325 F CB 0.208 38.924 39.000 -0.472 0.000 1.086 325 F HN 0.449 nan 8.300 nan 0.000 0.564 326 N N 2.262 121.193 118.700 0.386 0.000 2.439 326 N HA 0.029 4.769 4.740 0.000 0.000 0.243 326 N C 0.849 176.603 175.510 0.407 0.000 1.088 326 N CA 0.237 53.519 53.050 0.386 0.000 0.940 326 N CB 0.820 39.444 38.487 0.229 0.000 1.180 326 N HN 0.603 nan 8.380 nan 0.000 0.505 327 T N 2.930 117.671 114.554 0.312 0.000 3.035 327 T HA 0.029 4.379 4.350 0.000 0.000 0.268 327 T C 1.546 176.347 174.700 0.169 0.000 1.109 327 T CA 0.953 63.220 62.100 0.277 0.000 1.119 327 T CB 0.129 69.186 68.868 0.314 0.000 0.900 327 T HN 0.517 nan 8.240 nan 0.000 0.503 328 R N 0.571 121.132 120.500 0.101 0.000 2.148 328 R HA 0.108 4.448 4.340 0.000 0.000 0.223 328 R C 0.715 177.036 176.300 0.036 0.000 1.088 328 R CA 0.514 56.635 56.100 0.036 0.000 0.985 328 R CB 0.043 30.330 30.300 -0.021 0.000 0.880 328 R HN 0.132 nan 8.270 nan 0.000 0.451 329 R N 1.220 121.758 120.500 0.063 0.000 2.442 329 R HA 0.037 4.377 4.340 0.000 0.000 0.291 329 R C 0.948 177.230 176.300 -0.030 0.000 1.069 329 R CA 0.178 56.279 56.100 0.002 0.000 1.022 329 R CB 0.486 30.776 30.300 -0.018 0.000 0.976 329 R HN 0.026 nan 8.270 nan 0.000 0.443 330 T N 2.785 117.293 114.554 -0.076 0.000 2.665 330 T HA -0.158 4.192 4.350 0.000 0.000 0.268 330 T C 1.927 176.551 174.700 -0.128 0.000 1.035 330 T CA 1.316 63.368 62.100 -0.081 0.000 1.151 330 T CB -0.041 68.775 68.868 -0.086 0.000 0.862 330 T HN 0.444 nan 8.240 nan 0.000 0.438 331 L N -0.371 120.664 121.223 -0.313 0.000 2.187 331 L HA -0.087 4.253 4.340 0.000 0.000 0.213 331 L C 1.429 178.112 176.870 -0.312 0.000 1.100 331 L CA 1.200 55.735 54.840 -0.508 0.000 0.765 331 L CB -0.237 41.206 42.059 -1.027 0.000 0.904 331 L HN 0.290 nan 8.230 nan 0.000 0.437 332 F N -0.891 119.031 119.950 -0.046 0.000 2.678 332 F HA 0.126 4.653 4.527 -0.000 0.000 0.305 332 F C 2.220 177.991 175.800 -0.047 0.000 1.090 332 F CA 0.160 58.135 58.000 -0.041 0.000 1.272 332 F CB -1.068 37.956 39.000 0.041 0.000 1.060 332 F HN -0.122 nan 8.300 nan 0.000 0.576 333 K N -0.053 120.425 120.400 0.131 0.000 2.097 333 K HA -0.157 4.163 4.320 0.000 0.000 0.206 333 K C 0.905 177.536 176.600 0.051 0.000 1.049 333 K CA 1.700 58.038 56.287 0.086 0.000 0.933 333 K CB -0.736 31.796 32.500 0.053 0.000 0.717 333 K HN 0.292 nan 8.250 nan 0.000 0.442 334 D N 0.318 120.752 120.400 0.058 0.000 2.295 334 D HA 0.013 4.653 4.640 0.000 0.000 0.248 334 D C 1.027 177.306 176.300 -0.035 0.000 1.154 334 D CA -0.131 53.890 54.000 0.035 0.000 0.857 334 D CB 1.261 42.121 40.800 0.100 0.000 1.117 334 D HN 0.444 nan 8.370 nan 0.000 0.468 335 K N 4.096 124.445 120.400 -0.085 0.000 2.280 335 K HA -0.149 4.171 4.320 0.000 0.000 0.202 335 K C 1.349 177.869 176.600 -0.134 0.000 1.047 335 K CA 0.628 56.811 56.287 -0.174 0.000 0.942 335 K CB 0.137 32.525 32.500 -0.188 0.000 0.739 335 K HN 0.317 nan 8.250 nan 0.000 0.457 336 R N 0.840 121.305 120.500 -0.058 0.000 2.090 336 R HA -0.016 4.324 4.340 0.000 0.000 0.228 336 R C 2.363 178.644 176.300 -0.032 0.000 1.110 336 R CA 1.055 57.137 56.100 -0.031 0.000 0.973 336 R CB -0.234 30.069 30.300 0.005 0.000 0.869 336 R HN 0.014 nan 8.270 nan 0.000 0.440 337 V N 0.718 120.621 119.914 -0.018 0.000 2.261 337 V HA -0.260 3.860 4.120 0.000 0.000 0.246 337 V C 2.275 178.321 176.094 -0.079 0.000 1.047 337 V CA 1.748 64.038 62.300 -0.017 0.000 1.015 337 V CB -0.466 31.405 31.823 0.080 0.000 0.642 337 V HN 0.288 nan 8.190 nan 0.000 0.446 338 R N -0.534 119.800 120.500 -0.277 0.000 2.105 338 R HA -0.227 4.113 4.340 0.000 0.000 0.239 338 R C 2.459 178.570 176.300 -0.316 0.000 1.135 338 R CA 1.845 57.489 56.100 -0.760 0.000 0.967 338 R CB -0.284 29.361 30.300 -1.091 0.000 0.861 338 R HN 0.618 nan 8.270 nan 0.000 0.442 339 Q N -0.028 119.677 119.800 -0.160 0.000 2.079 339 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 339 Q C 2.004 178.032 176.000 0.046 0.000 0.974 339 Q CA 1.486 57.272 55.803 -0.030 0.000 0.840 339 Q CB -0.036 28.681 28.738 -0.036 0.000 0.898 339 Q HN 0.355 nan 8.270 nan 0.000 0.430 340 A N 1.091 123.929 122.820 0.030 0.000 1.883 340 A HA -0.190 4.130 4.320 0.000 0.000 0.217 340 A C 2.056 179.714 177.584 0.124 0.000 1.186 340 A CA 1.381 53.454 52.037 0.060 0.000 0.624 340 A CB -0.844 18.167 19.000 0.018 0.000 0.822 340 A HN 0.459 nan 8.150 nan 0.000 0.444 341 L N -0.575 120.751 121.223 0.171 0.000 2.093 341 L HA -0.143 4.197 4.340 0.000 0.000 0.208 341 L C 2.909 180.024 176.870 0.409 0.000 1.085 341 L CA 1.582 56.611 54.840 0.314 0.000 0.755 341 L CB -0.710 41.626 42.059 0.463 0.000 0.904 341 L HN 0.567 nan 8.230 nan 0.000 0.435 342 S N 0.625 116.533 115.700 0.346 0.000 2.370 342 S HA -0.169 4.301 4.470 0.000 0.000 0.226 342 S C 1.959 176.717 174.600 0.263 0.000 1.033 342 S CA 1.173 59.542 58.200 0.282 0.000 1.011 342 S CB -0.213 63.139 63.200 0.252 0.000 0.852 342 S HN 0.330 nan 8.310 nan 0.000 0.457 343 I N 1.106 121.804 120.570 0.213 0.000 2.361 343 I HA -0.148 4.022 4.170 0.000 0.000 0.251 343 I C 2.130 178.375 176.117 0.213 0.000 1.133 343 I CA 0.915 62.325 61.300 0.183 0.000 1.413 343 I CB -0.330 37.749 38.000 0.132 0.000 1.073 343 I HN 0.300 nan 8.210 nan 0.000 0.424 344 L N -0.306 121.076 121.223 0.265 0.000 2.201 344 L HA -0.115 4.225 4.340 0.000 0.000 0.212 344 L C 1.016 178.129 176.870 0.404 0.000 1.105 344 L CA 0.249 55.256 54.840 0.277 0.000 0.775 344 L CB -0.284 41.910 42.059 0.225 0.000 0.913 344 L HN 0.134 nan 8.230 nan 0.000 0.440 345 F N 1.360 121.510 119.950 0.333 0.000 2.484 345 F HA 0.083 4.610 4.527 -0.000 0.000 0.360 345 F C 0.383 176.315 175.800 0.219 0.000 1.101 345 F CA -0.985 57.169 58.000 0.257 0.000 1.251 345 F CB 0.308 39.219 39.000 -0.149 0.000 1.132 345 F HN -0.138 nan 8.300 nan 0.000 0.570 346 D N 6.344 126.451 120.400 -0.487 0.000 2.462 346 D HA 0.029 4.669 4.640 0.000 0.000 0.249 346 D C 0.564 176.536 176.300 -0.546 0.000 1.117 346 D CA -0.416 53.372 54.000 -0.354 0.000 0.900 346 D CB -0.101 40.650 40.800 -0.081 0.000 1.039 346 D HN 0.473 nan 8.370 nan 0.000 0.516 347 F N 3.658 123.194 119.950 -0.689 0.000 2.216 347 F HA -0.129 4.398 4.527 0.000 0.000 0.300 347 F C 1.679 177.464 175.800 -0.025 0.000 1.085 347 F CA 1.333 59.146 58.000 -0.311 0.000 1.326 347 F CB 0.353 39.331 39.000 -0.037 0.000 1.027 347 F HN 0.264 nan 8.300 nan 0.000 0.497 348 E N -0.244 119.837 120.200 -0.198 0.000 2.051 348 E HA -0.303 4.047 4.350 0.000 0.000 0.192 348 E C 2.068 178.582 176.600 -0.144 0.000 0.991 348 E CA 1.661 57.929 56.400 -0.221 0.000 0.799 348 E CB -1.558 28.129 29.700 -0.021 0.000 0.748 348 E HN 0.697 nan 8.360 nan 0.000 0.449 349 W N 1.870 123.073 121.300 -0.161 0.000 2.335 349 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 349 W C 2.255 178.746 176.519 -0.047 0.000 1.213 349 W CA 1.845 59.162 57.345 -0.047 0.000 1.274 349 W CB -0.179 29.260 29.460 -0.035 0.000 1.148 349 W HN -0.145 nan 8.180 nan 0.000 0.498 350 V N 0.969 121.010 119.914 0.211 0.000 2.295 350 V HA -0.358 3.762 4.120 0.000 0.000 0.246 350 V C 2.264 178.262 176.094 -0.161 0.000 1.049 350 V CA 2.307 64.692 62.300 0.142 0.000 1.024 350 V CB -1.153 30.857 31.823 0.312 0.000 0.648 350 V HN 0.262 nan 8.190 nan 0.000 0.447 351 N N -0.659 117.800 118.700 -0.401 0.000 2.104 351 N HA -0.209 4.531 4.740 0.000 0.000 0.190 351 N C 1.918 177.263 175.510 -0.275 0.000 1.024 351 N CA 1.679 54.514 53.050 -0.358 0.000 0.853 351 N CB -0.445 37.590 38.487 -0.753 0.000 1.008 351 N HN 0.626 nan 8.380 nan 0.000 0.424 352 H N 0.266 119.046 119.070 -0.483 0.000 2.253 352 H HA -0.096 4.460 4.556 0.000 0.000 0.296 352 H C 1.535 176.419 175.328 -0.739 0.000 1.074 352 H CA 1.934 57.607 56.048 -0.624 0.000 1.263 352 H CB -0.338 28.952 29.762 -0.788 0.000 1.363 352 H HN 0.438 nan 8.280 nan 0.000 0.489 353 H N -0.374 118.424 119.070 -0.454 0.000 2.465 353 H HA 0.063 4.619 4.556 0.000 0.000 0.289 353 H C 2.670 177.727 175.328 -0.452 0.000 1.022 353 H CA 0.703 56.405 56.048 -0.576 0.000 1.340 353 H CB 0.614 29.561 29.762 -1.358 0.000 1.437 353 H HN 0.289 nan 8.280 nan 0.000 0.539 354 L N -0.622 120.343 121.223 -0.430 0.000 2.253 354 L HA 0.004 4.344 4.340 0.000 0.000 0.205 354 L C 0.981 177.499 176.870 -0.587 0.000 1.078 354 L CA 0.694 55.164 54.840 -0.616 0.000 0.805 354 L CB 0.060 41.477 42.059 -1.071 0.000 0.963 354 L HN 0.094 nan 8.230 nan 0.000 0.459 355 F N -1.037 118.854 119.950 -0.099 0.000 2.688 355 F HA 0.220 4.747 4.527 0.000 0.000 0.310 355 F C 0.994 176.671 175.800 -0.204 0.000 1.098 355 F CA -0.874 57.055 58.000 -0.119 0.000 1.228 355 F CB -0.797 38.171 39.000 -0.055 0.000 1.042 355 F HN 0.043 nan 8.300 nan 0.000 0.557 356 N N 1.637 120.274 118.700 -0.105 0.000 2.714 356 N HA -0.329 4.411 4.740 0.000 0.000 0.250 356 N C -0.093 175.309 175.510 -0.180 0.000 1.117 356 N CA 0.863 53.810 53.050 -0.170 0.000 0.719 356 N CB -0.794 37.623 38.487 -0.116 0.000 1.081 356 N HN 0.257 nan 8.380 nan 0.000 0.557 357 N N -4.427 114.169 118.700 -0.173 0.000 2.800 357 N HA -0.241 4.499 4.740 0.000 0.000 0.250 357 N C 1.176 176.595 175.510 -0.152 0.000 1.078 357 N CA 1.241 54.191 53.050 -0.166 0.000 0.804 357 N CB -1.952 36.419 38.487 -0.193 0.000 1.135 357 N HN 0.584 nan 8.380 nan 0.000 0.565 358 I N -1.640 118.790 120.570 -0.233 0.000 2.226 358 I HA -0.101 4.069 4.170 0.000 0.000 0.245 358 I C 1.430 177.346 176.117 -0.335 0.000 1.100 358 I CA 1.639 62.713 61.300 -0.377 0.000 1.374 358 I CB -0.796 36.813 38.000 -0.652 0.000 1.057 358 I HN 0.181 nan 8.210 nan 0.000 0.413 359 Y N 0.403 120.660 120.300 -0.072 0.000 2.334 359 Y HA 0.553 5.103 4.550 -0.000 0.000 0.325 359 Y C 0.816 176.764 175.900 0.079 0.000 1.308 359 Y CA -0.323 57.751 58.100 -0.044 0.000 1.389 359 Y CB 0.961 39.309 38.460 -0.187 0.000 1.328 359 Y HN 0.311 nan 8.280 nan 0.000 0.532 360 T N 0.314 114.928 114.554 0.100 0.000 2.909 360 T HA 0.519 4.869 4.350 0.000 0.000 0.299 360 T C -1.021 173.430 174.700 -0.416 0.000 1.073 360 T CA -1.090 60.964 62.100 -0.077 0.000 0.999 360 T CB 1.218 70.006 68.868 -0.132 0.000 1.098 360 T HN 0.591 nan 8.240 nan 0.000 0.477 361 R N 2.312 122.599 120.500 -0.354 0.000 2.491 361 R HA 0.446 4.786 4.340 0.000 0.000 0.283 361 R C -0.070 176.165 176.300 -0.108 0.000 1.072 361 R CA 0.242 56.052 56.100 -0.484 0.000 1.048 361 R CB 0.073 30.142 30.300 -0.384 0.000 0.983 361 R HN 0.772 nan 8.270 nan 0.000 0.450 362 T N 4.050 118.561 114.554 -0.071 0.000 2.897 362 T HA 0.169 4.519 4.350 0.000 0.000 0.294 362 T C 0.532 175.191 174.700 -0.068 0.000 1.004 362 T CA -0.511 61.595 62.100 0.009 0.000 1.106 362 T CB 1.263 70.091 68.868 -0.067 0.000 0.949 362 T HN 0.647 nan 8.240 nan 0.000 0.520 363 E N 1.008 121.166 120.200 -0.069 0.000 2.357 363 E HA 0.249 4.599 4.350 0.000 0.000 0.202 363 E C 1.119 177.651 176.600 -0.114 0.000 0.855 363 E CA -0.144 56.222 56.400 -0.056 0.000 1.048 363 E CB 0.625 30.324 29.700 -0.002 0.000 1.037 363 E HN 0.714 nan 8.360 nan 0.000 0.499 364 G N -0.662 108.043 108.800 -0.158 0.000 3.222 364 G HA2 0.313 4.273 3.960 0.000 0.000 0.263 364 G HA3 0.313 4.273 3.960 0.000 0.000 0.263 364 G C -0.580 174.062 174.900 -0.430 0.000 1.312 364 G CA -0.493 44.482 45.100 -0.208 0.000 0.934 364 G HN 0.044 nan 8.290 nan 0.000 0.577 365 Y N -1.536 118.657 120.300 -0.179 0.000 2.478 365 Y HA 0.281 4.831 4.550 -0.000 0.000 0.261 365 Y C 0.817 176.241 175.900 -0.793 0.000 1.127 365 Y CA -0.043 57.728 58.100 -0.547 0.000 1.288 365 Y CB 0.780 38.746 38.460 -0.823 0.000 1.084 365 Y HN 0.373 nan 8.280 nan 0.000 0.530 366 W N 0.887 122.218 121.300 0.052 0.000 1.645 366 W HA 0.219 4.879 4.660 0.000 0.000 0.315 366 W C -0.848 175.659 176.519 -0.021 0.000 0.870 366 W CA -1.220 56.132 57.345 0.011 0.000 2.483 366 W CB -0.071 29.394 29.460 0.008 0.000 1.339 366 W HN -0.071 nan 8.180 nan 0.000 0.549 367 D N 0.659 121.081 120.400 0.037 0.000 2.662 367 D HA 0.182 4.822 4.640 0.000 0.000 0.233 367 D C 1.437 177.742 176.300 0.007 0.000 1.129 367 D CA 2.561 56.559 54.000 -0.003 0.000 0.851 367 D CB 0.511 41.253 40.800 -0.097 0.000 1.152 367 D HN 0.408 nan 8.370 nan 0.000 0.507 368 G N 1.957 110.775 108.800 0.031 0.000 2.179 368 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 368 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 368 G C 0.394 175.320 174.900 0.043 0.000 1.010 368 G CA 0.646 45.762 45.100 0.027 0.000 0.736 368 G HN 0.720 nan 8.290 nan 0.000 0.513 369 S N -1.429 114.316 115.700 0.075 0.000 2.704 369 S HA 0.653 5.123 4.470 0.000 0.000 0.305 369 S C 1.509 176.146 174.600 0.063 0.000 1.107 369 S CA 0.020 58.270 58.200 0.083 0.000 0.993 369 S CB 1.484 64.769 63.200 0.141 0.000 1.110 369 S HN 1.097 nan 8.310 nan 0.000 0.534 370 I N 1.947 122.544 120.570 0.046 0.000 2.423 370 I HA -0.051 4.119 4.170 0.000 0.000 0.254 370 I C 1.346 177.460 176.117 -0.005 0.000 1.151 370 I CA 1.676 62.990 61.300 0.023 0.000 1.421 370 I CB -0.249 37.767 38.000 0.025 0.000 1.079 370 I HN 0.719 nan 8.210 nan 0.000 0.431 371 L N -0.351 120.861 121.223 -0.019 0.000 2.591 371 L HA 0.128 4.468 4.340 0.000 0.000 0.228 371 L C 1.284 178.126 176.870 -0.045 0.000 1.133 371 L CA 0.036 54.792 54.840 -0.139 0.000 0.880 371 L CB -0.732 41.115 42.059 -0.354 0.000 1.033 371 L HN 0.181 nan 8.230 nan 0.000 0.450 372 S N 0.035 115.781 115.700 0.078 0.000 2.549 372 S HA 0.048 4.518 4.470 0.000 0.000 0.279 372 S C 1.383 176.022 174.600 0.064 0.000 1.321 372 S CA -0.048 58.231 58.200 0.132 0.000 1.054 372 S CB 1.106 64.379 63.200 0.121 0.000 0.899 372 S HN 0.354 nan 8.310 nan 0.000 0.497 373 S N 4.916 120.663 115.700 0.079 0.000 2.562 373 S HA 0.023 4.493 4.470 0.000 0.000 0.221 373 S C 1.561 176.188 174.600 0.045 0.000 0.975 373 S CA 0.158 58.383 58.200 0.042 0.000 0.918 373 S CB -0.577 62.650 63.200 0.045 0.000 0.772 373 S HN 0.752 nan 8.310 nan 0.000 0.531 374 I N 2.376 122.982 120.570 0.060 0.000 2.045 374 I HA -0.083 4.087 4.170 0.000 0.000 0.233 374 I C 2.895 179.036 176.117 0.040 0.000 1.048 374 I CA 1.680 63.011 61.300 0.053 0.000 1.313 374 I CB -0.895 37.138 38.000 0.056 0.000 1.043 374 I HN 0.488 nan 8.210 nan 0.000 0.393 375 G N 1.316 110.138 108.800 0.036 0.000 2.509 375 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 375 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 375 G C 0.547 175.461 174.900 0.024 0.000 1.124 375 G CA 0.194 45.312 45.100 0.030 0.000 0.776 375 G HN 0.275 nan 8.290 nan 0.000 0.547 376 K N 1.411 121.824 120.400 0.022 0.000 2.183 376 K HA 0.366 4.686 4.320 0.000 0.000 0.274 376 K C -2.967 173.641 176.600 0.012 0.000 1.009 376 K CA -2.123 54.173 56.287 0.014 0.000 0.888 376 K CB 1.889 34.394 32.500 0.009 0.000 1.078 376 K HN -0.113 nan 8.250 nan 0.000 0.459 377 P HA -0.001 nan 4.420 nan 0.000 0.271 377 P C -0.606 176.696 177.300 0.003 0.000 1.218 377 P CA -0.272 62.833 63.100 0.008 0.000 0.780 377 P CB 0.548 32.252 31.700 0.008 0.000 0.901 378 A N 2.816 125.636 122.820 0.001 0.000 2.546 378 A HA 0.314 4.634 4.320 0.000 0.000 0.243 378 A C 0.930 178.511 177.584 -0.006 0.000 1.063 378 A CA 0.167 52.201 52.037 -0.005 0.000 0.757 378 A CB -0.691 18.306 19.000 -0.004 0.000 0.991 378 A HN 0.630 nan 8.150 nan 0.000 0.503 379 S N 1.958 117.651 115.700 -0.011 0.000 2.608 379 S HA 0.156 4.626 4.470 0.000 0.000 0.261 379 S C 0.840 175.436 174.600 -0.007 0.000 1.314 379 S CA 0.011 58.205 58.200 -0.009 0.000 0.992 379 S CB 0.561 63.753 63.200 -0.013 0.000 0.935 379 S HN 0.679 nan 8.310 nan 0.000 0.564 380 E N 1.266 121.463 120.200 -0.005 0.000 2.118 380 E HA -0.152 4.198 4.350 0.000 0.000 0.195 380 E C 2.030 178.627 176.600 -0.005 0.000 0.992 380 E CA 1.447 57.845 56.400 -0.003 0.000 0.804 380 E CB -0.261 29.438 29.700 -0.001 0.000 0.741 380 E HN 0.840 nan 8.360 nan 0.000 0.458 381 E N 0.724 120.920 120.200 -0.007 0.000 2.208 381 E HA -0.146 4.204 4.350 0.000 0.000 0.193 381 E C 1.694 178.285 176.600 -0.015 0.000 0.988 381 E CA 0.648 57.043 56.400 -0.009 0.000 0.828 381 E CB -0.282 29.412 29.700 -0.010 0.000 0.763 381 E HN 0.430 nan 8.360 nan 0.000 0.478 382 E N 1.448 121.637 120.200 -0.020 0.000 2.107 382 E HA -0.066 4.284 4.350 0.000 0.000 0.191 382 E C 2.034 178.629 176.600 -0.008 0.000 0.982 382 E CA 0.648 57.034 56.400 -0.024 0.000 0.809 382 E CB -0.007 29.674 29.700 -0.031 0.000 0.756 382 E HN 0.207 nan 8.360 nan 0.000 0.459 383 K N 0.853 121.251 120.400 -0.003 0.000 2.057 383 K HA -0.125 4.195 4.320 0.000 0.000 0.207 383 K C 2.242 178.846 176.600 0.008 0.000 1.049 383 K CA 1.165 57.454 56.287 0.004 0.000 0.931 383 K CB -0.162 32.339 32.500 0.001 0.000 0.714 383 K HN 0.045 nan 8.250 nan 0.000 0.440 384 A N 1.476 124.298 122.820 0.004 0.000 1.902 384 A HA -0.129 4.191 4.320 0.000 0.000 0.217 384 A C 2.132 179.726 177.584 0.016 0.000 1.181 384 A CA 1.250 53.289 52.037 0.005 0.000 0.623 384 A CB -0.644 18.357 19.000 0.002 0.000 0.818 384 A HN 0.161 nan 8.150 nan 0.000 0.443 385 L N -1.057 120.177 121.223 0.019 0.000 2.131 385 L HA -0.123 4.217 4.340 0.000 0.000 0.210 385 L C 2.131 179.061 176.870 0.100 0.000 1.092 385 L CA 0.923 55.788 54.840 0.042 0.000 0.759 385 L CB -0.294 41.770 42.059 0.007 0.000 0.903 385 L HN 0.347 nan 8.230 nan 0.000 0.435 386 L N -1.503 119.768 121.223 0.081 0.000 2.554 386 L HA 0.147 4.487 4.340 0.000 0.000 0.225 386 L C 2.616 179.551 176.870 0.109 0.000 1.104 386 L CA 0.231 55.152 54.840 0.134 0.000 0.866 386 L CB -0.359 41.742 42.059 0.070 0.000 1.047 386 L HN 0.106 nan 8.230 nan 0.000 0.468 387 A N 1.343 124.183 122.820 0.034 0.000 1.948 387 A HA -0.134 4.186 4.320 0.000 0.000 0.220 387 A C -0.127 177.400 177.584 -0.094 0.000 1.177 387 A CA 1.630 53.655 52.037 -0.019 0.000 0.636 387 A CB -1.697 17.287 19.000 -0.027 0.000 0.815 387 A HN 0.291 nan 8.150 nan 0.000 0.449 388 P HA -0.039 nan 4.420 nan 0.000 0.234 388 P C -0.704 176.156 177.300 -0.734 0.000 1.167 388 P CA 0.905 63.696 63.100 -0.516 0.000 0.763 388 P CB -0.125 31.107 31.700 -0.780 0.000 0.835 389 Y N -0.659 119.633 120.300 -0.014 0.000 2.681 389 Y HA 0.290 4.840 4.550 -0.000 0.000 0.347 389 Y C -1.663 174.230 175.900 -0.012 0.000 1.029 389 Y CA -2.318 55.774 58.100 -0.013 0.000 1.279 389 Y CB 0.940 39.391 38.460 -0.015 0.000 1.096 389 Y HN -0.044 nan 8.280 nan 0.000 0.580 390 P HA -0.010 nan 4.420 nan 0.000 0.241 390 P C 0.171 177.499 177.300 0.047 0.000 1.191 390 P CA 1.036 64.161 63.100 0.042 0.000 0.771 390 P CB 0.663 32.368 31.700 0.009 0.000 0.929 391 D N -0.645 119.795 120.400 0.067 0.000 2.379 391 D HA 0.161 4.801 4.640 0.000 0.000 0.208 391 D C 1.859 178.183 176.300 0.040 0.000 1.065 391 D CA 0.227 54.254 54.000 0.046 0.000 0.848 391 D CB 0.102 40.928 40.800 0.042 0.000 0.949 391 D HN 0.063 nan 8.370 nan 0.000 0.509 392 A N 0.366 123.221 122.820 0.059 0.000 1.930 392 A HA 0.013 4.333 4.320 0.000 0.000 0.217 392 A C 1.114 178.700 177.584 0.002 0.000 1.175 392 A CA 0.840 52.891 52.037 0.024 0.000 0.627 392 A CB 0.202 19.212 19.000 0.018 0.000 0.815 392 A HN 0.078 nan 8.150 nan 0.000 0.443 393 V N 0.813 120.734 119.914 0.013 0.000 2.487 393 V HA 0.334 4.454 4.120 0.000 0.000 0.298 393 V C -0.338 175.760 176.094 0.008 0.000 1.028 393 V CA -0.693 61.609 62.300 0.004 0.000 0.860 393 V CB 1.526 33.351 31.823 0.004 0.000 0.991 393 V HN 0.387 nan 8.190 nan 0.000 0.427 394 L N 7.308 128.535 121.223 0.006 0.000 2.490 394 L HA 0.153 4.493 4.340 0.000 0.000 0.274 394 L C -0.734 176.144 176.870 0.012 0.000 1.201 394 L CA -1.039 53.806 54.840 0.009 0.000 0.869 394 L CB 0.619 42.684 42.059 0.010 0.000 1.123 394 L HN 0.471 nan 8.230 nan 0.000 0.484 395 P HA -0.213 nan 4.420 nan 0.000 0.217 395 P C 1.260 178.569 177.300 0.015 0.000 1.148 395 P CA 1.868 64.975 63.100 0.013 0.000 0.828 395 P CB 0.140 31.846 31.700 0.011 0.000 0.783 396 E N 0.503 120.714 120.200 0.018 0.000 2.153 396 E HA -0.044 4.306 4.350 0.000 0.000 0.194 396 E C 1.465 178.080 176.600 0.025 0.000 0.988 396 E CA 1.032 57.445 56.400 0.022 0.000 0.811 396 E CB -1.192 28.524 29.700 0.026 0.000 0.746 396 E HN 0.146 nan 8.360 nan 0.000 0.466 400 G N 0.895 109.707 108.800 0.020 0.000 2.157 400 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 400 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 400 G C 1.079 175.995 174.900 0.026 0.000 0.979 400 G CA 0.965 46.079 45.100 0.024 0.000 0.650 400 G HN 0.350 nan 8.290 nan 0.000 0.529 401 S N -1.270 114.446 115.700 0.026 0.000 2.496 401 S HA 0.315 4.785 4.470 0.000 0.000 0.224 401 S C 1.569 176.188 174.600 0.033 0.000 0.996 401 S CA 1.236 59.453 58.200 0.028 0.000 0.927 401 S CB -0.298 62.917 63.200 0.025 0.000 0.774 401 S HN 1.515 nan 8.310 nan 0.000 0.524 402 W N 1.041 122.362 121.300 0.034 0.000 2.210 402 W HA 0.605 5.265 4.660 0.000 0.000 0.330 402 W C 0.256 176.802 176.519 0.044 0.000 1.334 402 W CA -0.426 56.943 57.345 0.040 0.000 1.227 402 W CB -0.775 28.710 29.460 0.041 0.000 1.178 402 W HN 0.579 nan 8.180 nan 0.000 0.560 403 R N 3.409 123.938 120.500 0.048 0.000 2.626 403 R HA 0.607 4.947 4.340 0.000 0.000 0.274 403 R C -0.416 175.919 176.300 0.058 0.000 1.031 403 R CA -0.465 55.666 56.100 0.051 0.000 0.898 403 R CB 0.753 31.083 30.300 0.050 0.000 1.222 403 R HN 1.614 nan 8.270 nan 0.000 0.455 404 I N 1.900 122.506 120.570 0.060 0.000 2.880 404 I HA 0.093 4.263 4.170 0.000 0.000 0.296 404 I C 1.212 177.378 176.117 0.082 0.000 1.220 404 I CA 1.025 62.368 61.300 0.072 0.000 1.435 404 I CB 1.005 39.043 38.000 0.065 0.000 1.339 404 I HN 0.895 nan 8.210 nan 0.000 0.583 405 S N 6.090 121.846 115.700 0.093 0.000 2.576 405 S HA 0.712 5.182 4.470 0.000 0.000 0.276 405 S C -0.121 174.541 174.600 0.104 0.000 1.339 405 S CA 0.039 58.295 58.200 0.093 0.000 1.039 405 S CB 1.138 64.394 63.200 0.094 0.000 0.902 405 S HN 0.985 nan 8.310 nan 0.000 0.516 414 R N 0.864 121.375 120.500 0.018 0.000 2.148 414 R HA 0.309 4.649 4.340 0.000 0.000 0.227 414 R C 2.711 179.032 176.300 0.036 0.000 1.103 414 R CA 2.504 58.614 56.100 0.018 0.000 0.983 414 R CB -2.102 28.204 30.300 0.010 0.000 0.874 414 R HN 0.480 nan 8.270 nan 0.000 0.451 415 L N 0.776 122.023 121.223 0.040 0.000 1.955 415 L HA -0.193 4.147 4.340 0.000 0.000 0.213 415 L C 2.358 179.264 176.870 0.060 0.000 1.072 415 L CA 2.764 57.634 54.840 0.049 0.000 0.755 415 L CB -1.584 40.502 42.059 0.045 0.000 0.888 415 L HN 0.520 nan 8.230 nan 0.000 0.432 416 N N -0.143 118.593 118.700 0.061 0.000 2.094 416 N HA -0.127 4.613 4.740 0.000 0.000 0.191 416 N C 2.051 177.610 175.510 0.082 0.000 1.023 416 N CA 1.837 54.931 53.050 0.073 0.000 0.857 416 N CB -0.521 38.011 38.487 0.075 0.000 1.013 416 N HN 0.730 nan 8.380 nan 0.000 0.426 417 A N 0.330 123.191 122.820 0.070 0.000 1.933 417 A HA -0.191 4.129 4.320 0.000 0.000 0.218 417 A C 2.204 179.866 177.584 0.130 0.000 1.175 417 A CA 1.585 53.666 52.037 0.074 0.000 0.628 417 A CB -0.634 18.382 19.000 0.026 0.000 0.814 417 A HN 0.341 nan 8.150 nan 0.000 0.444 418 Q N -0.079 119.796 119.800 0.126 0.000 2.020 418 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 418 Q C 2.124 178.227 176.000 0.172 0.000 0.982 418 Q CA 1.953 57.865 55.803 0.181 0.000 0.838 418 Q CB -0.136 28.679 28.738 0.129 0.000 0.899 418 Q HN 0.490 nan 8.270 nan 0.000 0.423 419 K N -0.232 120.237 120.400 0.114 0.000 2.034 419 K HA -0.223 4.097 4.320 0.000 0.000 0.214 419 K C 2.000 178.656 176.600 0.094 0.000 1.051 419 K CA 1.444 57.783 56.287 0.087 0.000 0.931 419 K CB -0.547 31.998 32.500 0.075 0.000 0.715 419 K HN 0.350 nan 8.250 nan 0.000 0.446 420 A N 1.056 123.947 122.820 0.119 0.000 1.883 420 A HA -0.211 4.109 4.320 0.000 0.000 0.217 420 A C 2.052 179.738 177.584 0.170 0.000 1.186 420 A CA 1.496 53.605 52.037 0.119 0.000 0.624 420 A CB -1.150 17.918 19.000 0.113 0.000 0.822 420 A HN 0.695 nan 8.150 nan 0.000 0.444 421 W N 0.993 122.294 121.300 0.001 0.000 2.338 421 W HA -0.293 4.367 4.660 -0.000 0.000 0.304 421 W C 2.487 179.022 176.519 0.027 0.000 1.212 421 W CA 2.688 60.038 57.345 0.008 0.000 1.264 421 W CB -0.065 29.402 29.460 0.010 0.000 1.142 421 W HN 0.404 nan 8.180 nan 0.000 0.512 422 K N 1.064 121.401 120.400 -0.104 0.000 2.044 422 K HA -0.205 4.115 4.320 0.000 0.000 0.210 422 K C 1.877 178.369 176.600 -0.180 0.000 1.049 422 K CA 2.046 58.204 56.287 -0.214 0.000 0.927 422 K CB -1.247 31.209 32.500 -0.074 0.000 0.713 422 K HN 0.447 nan 8.250 nan 0.000 0.443 423 L N -0.130 121.047 121.223 -0.077 0.000 2.023 423 L HA -0.035 4.305 4.340 0.000 0.000 0.205 423 L C 2.801 179.653 176.870 -0.030 0.000 1.073 423 L CA 1.051 55.866 54.840 -0.041 0.000 0.745 423 L CB -0.383 41.673 42.059 -0.006 0.000 0.900 423 L HN 0.263 nan 8.230 nan 0.000 0.435 424 L N -0.766 120.441 121.223 -0.027 0.000 2.131 424 L HA -0.233 4.107 4.340 0.000 0.000 0.210 424 L C 2.667 179.572 176.870 0.058 0.000 1.092 424 L CA 1.104 55.959 54.840 0.025 0.000 0.759 424 L CB -0.494 41.575 42.059 0.016 0.000 0.903 424 L HN 0.350 nan 8.230 nan 0.000 0.435 425 Q N 0.267 119.897 119.800 -0.282 0.000 2.050 425 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 425 Q C 2.457 178.359 176.000 -0.163 0.000 0.980 425 Q CA 2.315 57.852 55.803 -0.444 0.000 0.840 425 Q CB -0.033 28.182 28.738 -0.872 0.000 0.898 425 Q HN 0.598 nan 8.270 nan 0.000 0.424 426 E N -0.140 119.987 120.200 -0.121 0.000 2.204 426 E HA -0.037 4.313 4.350 0.000 0.000 0.194 426 E C 1.585 178.194 176.600 0.015 0.000 0.989 426 E CA 1.129 57.496 56.400 -0.054 0.000 0.824 426 E CB -0.631 29.038 29.700 -0.051 0.000 0.756 426 E HN 0.562 nan 8.360 nan 0.000 0.477 427 A N -0.985 121.896 122.820 0.101 0.000 2.238 427 A HA 0.485 4.805 4.320 0.000 0.000 0.208 427 A C 2.084 179.750 177.584 0.136 0.000 1.177 427 A CA 1.212 53.360 52.037 0.185 0.000 0.804 427 A CB -0.311 18.885 19.000 0.327 0.000 0.823 427 A HN 1.506 nan 8.150 nan 0.000 0.482 428 G N -2.245 106.596 108.800 0.068 0.000 2.138 428 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 428 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 428 G C -0.136 174.655 174.900 -0.182 0.000 0.998 428 G CA -0.171 44.872 45.100 -0.095 0.000 0.668 428 G HN 0.254 nan 8.290 nan 0.000 0.516 429 F N 1.417 121.394 119.950 0.045 0.000 2.403 429 F HA 0.753 5.280 4.527 -0.000 0.000 0.326 429 F C 1.074 176.977 175.800 0.171 0.000 1.081 429 F CA 0.549 58.629 58.000 0.132 0.000 1.041 429 F CB 1.973 41.103 39.000 0.218 0.000 1.234 429 F HN 0.254 nan 8.300 nan 0.000 0.503 430 T N -1.181 113.635 114.554 0.438 0.000 2.816 430 T HA 0.534 4.884 4.350 0.000 0.000 0.299 430 T C -1.280 173.643 174.700 0.371 0.000 1.230 430 T CA -1.287 61.063 62.100 0.417 0.000 1.007 430 T CB 2.078 71.084 68.868 0.231 0.000 1.289 430 T HN 0.313 nan 8.240 nan 0.000 0.508 431 K N 1.176 121.735 120.400 0.265 0.000 2.323 431 K HA 0.483 4.803 4.320 0.000 0.000 0.259 431 K C -0.971 175.668 176.600 0.065 0.000 0.947 431 K CA -0.686 55.657 56.287 0.093 0.000 0.819 431 K CB 2.385 34.822 32.500 -0.104 0.000 1.109 431 K HN 0.717 nan 8.250 nan 0.000 0.429 432 K N 2.584 123.015 120.400 0.052 0.000 2.507 432 K HA 0.178 4.498 4.320 0.000 0.000 0.252 432 K C -0.816 175.791 176.600 0.013 0.000 0.943 432 K CA -0.327 55.982 56.287 0.036 0.000 0.808 432 K CB 0.555 33.084 32.500 0.048 0.000 1.142 432 K HN 0.626 nan 8.250 nan 0.000 0.426 433 N N 3.868 122.567 118.700 -0.002 0.000 2.686 433 N HA -0.276 4.464 4.740 0.000 0.000 0.261 433 N C -0.571 174.923 175.510 -0.027 0.000 1.001 433 N CA 0.767 53.808 53.050 -0.015 0.000 0.764 433 N CB -0.819 37.662 38.487 -0.011 0.000 0.898 433 N HN 0.910 nan 8.380 nan 0.000 0.544 434 N N -2.807 115.867 118.700 -0.044 0.000 2.800 434 N HA -0.239 4.501 4.740 0.000 0.000 0.250 434 N C -0.307 175.173 175.510 -0.050 0.000 1.078 434 N CA 1.829 54.839 53.050 -0.066 0.000 0.804 434 N CB -0.939 37.508 38.487 -0.067 0.000 1.135 434 N HN 0.762 nan 8.380 nan 0.000 0.565 435 R N -0.097 120.394 120.500 -0.015 0.000 2.599 435 R HA 0.769 5.109 4.340 0.000 0.000 0.295 435 R C -0.370 175.973 176.300 0.072 0.000 0.963 435 R CA -0.438 55.676 56.100 0.024 0.000 0.883 435 R CB 0.922 31.246 30.300 0.041 0.000 1.171 435 R HN 0.248 nan 8.270 nan 0.000 0.450 436 L N 3.174 124.465 121.223 0.114 0.000 2.380 436 L HA 0.582 4.922 4.340 0.000 0.000 0.273 436 L C -0.351 176.721 176.870 0.336 0.000 1.138 436 L CA -0.490 54.484 54.840 0.224 0.000 0.832 436 L CB 0.983 43.154 42.059 0.187 0.000 1.124 436 L HN 0.669 nan 8.230 nan 0.000 0.454 437 I N 4.000 124.799 120.570 0.382 0.000 2.569 437 I HA 0.573 4.743 4.170 0.000 0.000 0.296 437 I C 0.313 176.635 176.117 0.342 0.000 1.028 437 I CA -0.857 60.626 61.300 0.305 0.000 1.082 437 I CB 0.954 39.058 38.000 0.175 0.000 1.264 437 I HN 0.691 nan 8.210 nan 0.000 0.429 438 A N 6.215 129.121 122.820 0.143 0.000 2.313 438 A HA 0.551 4.871 4.320 0.000 0.000 0.261 438 A C -1.601 175.824 177.584 -0.265 0.000 1.090 438 A CA -1.019 50.863 52.037 -0.258 0.000 0.807 438 A CB -0.300 18.582 19.000 -0.196 0.000 1.055 438 A HN 0.615 nan 8.150 nan 0.000 0.492 439 P HA -0.157 nan 4.420 nan 0.000 0.217 439 P C 0.795 178.015 177.300 -0.134 0.000 1.148 439 P CA 1.749 64.706 63.100 -0.238 0.000 0.828 439 P CB 0.013 31.556 31.700 -0.261 0.000 0.783 440 N N -1.754 116.871 118.700 -0.126 0.000 2.336 440 N HA 0.086 4.826 4.740 0.000 0.000 0.189 440 N C 1.209 176.691 175.510 -0.047 0.000 1.113 440 N CA 0.818 53.823 53.050 -0.075 0.000 0.858 440 N CB -0.383 38.062 38.487 -0.071 0.000 0.970 440 N HN 0.193 nan 8.380 nan 0.000 0.471 441 G N -0.279 108.497 108.800 -0.040 0.000 2.259 441 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 441 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 441 G C -0.295 174.614 174.900 0.014 0.000 1.001 441 G CA 0.019 45.116 45.100 -0.005 0.000 0.627 441 G HN 0.345 nan 8.290 nan 0.000 0.501 442 L N 2.767 123.990 121.223 -0.001 0.000 2.477 442 L HA 0.343 4.683 4.340 0.000 0.000 0.272 442 L C -1.690 175.216 176.870 0.060 0.000 1.157 442 L CA -0.783 54.065 54.840 0.014 0.000 0.889 442 L CB 0.579 42.628 42.059 -0.017 0.000 1.158 442 L HN -0.022 nan 8.230 nan 0.000 0.473 443 P HA -0.042 nan 4.420 nan 0.000 0.267 443 P C -0.679 176.744 177.300 0.205 0.000 1.200 443 P CA -0.030 63.161 63.100 0.153 0.000 0.772 443 P CB 0.248 32.020 31.700 0.120 0.000 0.855 444 F N 4.183 124.226 119.950 0.156 0.000 2.494 444 F HA 0.161 4.688 4.527 -0.000 0.000 0.351 444 F C 0.352 176.248 175.800 0.160 0.000 1.205 444 F CA 0.677 58.780 58.000 0.173 0.000 1.125 444 F CB -0.372 38.730 39.000 0.170 0.000 1.268 444 F HN 0.210 nan 8.300 nan 0.000 0.593 445 Q N 6.647 126.676 119.800 0.381 0.000 2.315 445 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 445 Q C -1.320 174.849 176.000 0.281 0.000 1.053 445 Q CA -0.802 55.164 55.803 0.271 0.000 0.817 445 Q CB 3.074 31.922 28.738 0.184 0.000 1.326 445 Q HN 0.583 nan 8.270 nan 0.000 0.423 446 F N -1.621 118.353 119.950 0.041 0.000 2.817 446 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 446 F C -1.595 174.223 175.800 0.029 0.000 1.168 446 F CA -1.100 56.922 58.000 0.037 0.000 0.911 446 F CB 1.498 40.546 39.000 0.080 0.000 1.337 446 F HN 0.396 nan 8.300 nan 0.000 0.464 447 E N 2.121 122.494 120.200 0.287 0.000 2.171 447 E HA 0.597 4.947 4.350 0.000 0.000 0.271 447 E C -1.154 175.628 176.600 0.303 0.000 0.916 447 E CA -0.667 55.814 56.400 0.135 0.000 0.774 447 E CB 1.656 31.443 29.700 0.146 0.000 1.128 447 E HN 0.673 nan 8.360 nan 0.000 0.403 451 Q N 0.387 119.946 119.800 -0.403 0.000 2.316 451 Q HA 0.427 4.767 4.340 0.000 0.000 0.235 451 Q C 0.679 176.504 176.000 -0.292 0.000 0.863 451 Q CA -0.248 55.224 55.803 -0.551 0.000 0.939 451 Q CB 0.614 28.609 28.738 -1.238 0.000 1.108 451 Q HN 0.480 nan 8.270 nan 0.000 0.522 452 S N -0.582 114.992 115.700 -0.209 0.000 2.599 452 S HA 0.382 4.852 4.470 0.000 0.000 0.294 452 S C 0.371 174.944 174.600 -0.044 0.000 1.094 452 S CA -0.801 57.332 58.200 -0.112 0.000 0.931 452 S CB 1.582 64.719 63.200 -0.106 0.000 1.093 452 S HN 0.092 nan 8.310 nan 0.000 0.488 453 L N 1.571 122.788 121.223 -0.011 0.000 2.275 453 L HA 0.135 4.475 4.340 0.000 0.000 0.215 453 L C 2.509 179.414 176.870 0.057 0.000 1.119 453 L CA 1.649 56.502 54.840 0.023 0.000 0.790 453 L CB -1.305 40.770 42.059 0.026 0.000 0.919 453 L HN 0.975 nan 8.230 nan 0.000 0.443 454 E N -0.511 119.730 120.200 0.069 0.000 2.076 454 E HA -0.167 4.183 4.350 0.000 0.000 0.190 454 E C 1.845 178.541 176.600 0.160 0.000 0.979 454 E CA 0.586 57.073 56.400 0.146 0.000 0.807 454 E CB 0.252 30.058 29.700 0.177 0.000 0.761 454 E HN 0.515 nan 8.360 nan 0.000 0.454 455 E N 0.811 121.052 120.200 0.068 0.000 2.058 455 E HA -0.247 4.103 4.350 0.000 0.000 0.194 455 E C 2.054 178.705 176.600 0.085 0.000 0.997 455 E CA 1.261 57.678 56.400 0.029 0.000 0.801 455 E CB -0.112 29.542 29.700 -0.076 0.000 0.746 455 E HN 0.290 nan 8.360 nan 0.000 0.450 456 E N 0.680 120.922 120.200 0.070 0.000 2.114 456 E HA -0.326 4.024 4.350 0.000 0.000 0.199 456 E C 2.266 178.943 176.600 0.128 0.000 1.008 456 E CA 2.193 58.647 56.400 0.089 0.000 0.810 456 E CB -0.052 29.683 29.700 0.058 0.000 0.739 456 E HN 0.176 nan 8.360 nan 0.000 0.456 457 K N 0.332 120.813 120.400 0.136 0.000 2.057 457 K HA -0.079 4.241 4.320 0.000 0.000 0.206 457 K C 2.170 178.900 176.600 0.218 0.000 1.050 457 K CA 1.480 57.855 56.287 0.146 0.000 0.935 457 K CB -1.131 31.434 32.500 0.108 0.000 0.715 457 K HN 0.130 nan 8.250 nan 0.000 0.439 458 V N 1.027 121.111 119.914 0.284 0.000 2.295 458 V HA -0.195 3.925 4.120 0.000 0.000 0.246 458 V C 2.927 179.317 176.094 0.492 0.000 1.049 458 V CA 1.900 64.447 62.300 0.412 0.000 1.024 458 V CB -1.007 31.041 31.823 0.374 0.000 0.648 458 V HN 0.648 nan 8.190 nan 0.000 0.447 459 A N -0.123 122.954 122.820 0.429 0.000 1.933 459 A HA -0.143 4.177 4.320 0.000 0.000 0.218 459 A C 2.239 179.987 177.584 0.274 0.000 1.175 459 A CA 1.787 54.092 52.037 0.448 0.000 0.628 459 A CB -0.561 18.643 19.000 0.339 0.000 0.814 459 A HN 0.518 nan 8.150 nan 0.000 0.444 460 L N -0.877 120.465 121.223 0.198 0.000 2.083 460 L HA -0.181 4.159 4.340 0.000 0.000 0.209 460 L C 3.091 180.014 176.870 0.088 0.000 1.083 460 L CA 0.995 55.899 54.840 0.107 0.000 0.752 460 L CB -0.519 41.590 42.059 0.084 0.000 0.899 460 L HN 0.433 nan 8.230 nan 0.000 0.433 461 A N -0.142 122.782 122.820 0.174 0.000 1.877 461 A HA -0.272 4.048 4.320 0.000 0.000 0.216 461 A C 2.192 179.900 177.584 0.207 0.000 1.186 461 A CA 1.550 53.654 52.037 0.112 0.000 0.620 461 A CB -0.889 18.296 19.000 0.308 0.000 0.822 461 A HN 0.366 nan 8.150 nan 0.000 0.443 462 F N 0.865 120.951 119.950 0.227 0.000 2.126 462 F HA -0.231 4.296 4.527 0.000 0.000 0.299 462 F C 2.463 178.259 175.800 -0.005 0.000 1.096 462 F CA 1.977 60.082 58.000 0.175 0.000 1.255 462 F CB -0.807 38.183 39.000 -0.016 0.000 0.997 462 F HN 0.481 nan 8.300 nan 0.000 0.479 463 Q N -0.176 119.572 119.800 -0.088 0.000 2.112 463 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 463 Q C 2.173 178.056 176.000 -0.195 0.000 0.987 463 Q CA 2.364 58.030 55.803 -0.228 0.000 0.858 463 Q CB -0.179 28.472 28.738 -0.144 0.000 0.905 463 Q HN 0.442 nan 8.270 nan 0.000 0.420 464 S N 1.271 116.878 115.700 -0.155 0.000 2.368 464 S HA -0.110 4.360 4.470 0.000 0.000 0.225 464 S C 1.532 176.021 174.600 -0.185 0.000 1.030 464 S CA 1.245 59.331 58.200 -0.191 0.000 0.999 464 S CB -0.328 62.700 63.200 -0.286 0.000 0.844 464 S HN 0.488 nan 8.310 nan 0.000 0.459 465 N N 1.954 120.566 118.700 -0.146 0.000 2.142 465 N HA 0.010 4.750 4.740 0.000 0.000 0.186 465 N C 1.637 177.063 175.510 -0.141 0.000 1.023 465 N CA 0.888 53.884 53.050 -0.090 0.000 0.852 465 N CB -0.590 37.953 38.487 0.093 0.000 0.998 465 N HN 0.354 nan 8.380 nan 0.000 0.424 466 L N 0.496 121.555 121.223 -0.273 0.000 2.217 466 L HA -0.002 4.338 4.340 0.000 0.000 0.211 466 L C 2.280 179.025 176.870 -0.208 0.000 1.107 466 L CA 0.571 55.226 54.840 -0.307 0.000 0.783 466 L CB -0.332 41.424 42.059 -0.505 0.000 0.919 466 L HN 0.029 nan 8.230 nan 0.000 0.442 467 S N -0.052 115.543 115.700 -0.175 0.000 2.370 467 S HA -0.248 4.222 4.470 0.000 0.000 0.226 467 S C 2.515 177.045 174.600 -0.117 0.000 1.033 467 S CA 1.729 59.856 58.200 -0.121 0.000 1.011 467 S CB -0.392 62.744 63.200 -0.107 0.000 0.852 467 S HN 0.574 nan 8.310 nan 0.000 0.457 468 R N 0.312 120.738 120.500 -0.122 0.000 2.241 468 R HA 0.196 4.536 4.340 0.000 0.000 0.224 468 R C 1.638 177.867 176.300 -0.118 0.000 1.101 468 R CA 1.187 57.221 56.100 -0.111 0.000 0.995 468 R CB -1.033 29.206 30.300 -0.101 0.000 0.870 468 R HN 0.479 nan 8.270 nan 0.000 0.463 469 L N -0.862 120.286 121.223 -0.125 0.000 2.910 469 L HA 0.380 4.720 4.340 0.000 0.000 0.252 469 L C 1.339 178.127 176.870 -0.138 0.000 1.195 469 L CA 0.703 55.459 54.840 -0.139 0.000 1.003 469 L CB 0.882 42.873 42.059 -0.113 0.000 1.328 469 L HN 0.508 nan 8.230 nan 0.000 0.540 470 G N 0.672 109.403 108.800 -0.114 0.000 2.153 470 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 470 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 470 G C 0.198 175.073 174.900 -0.042 0.000 0.994 470 G CA 0.232 45.289 45.100 -0.072 0.000 0.698 470 G HN 0.305 nan 8.290 nan 0.000 0.521 471 I N 0.487 120.993 120.570 -0.106 0.000 2.331 471 I HA 0.415 4.585 4.170 0.000 0.000 0.292 471 I C 0.326 176.411 176.117 -0.054 0.000 0.998 471 I CA -1.102 60.131 61.300 -0.112 0.000 1.267 471 I CB 1.331 39.120 38.000 -0.352 0.000 1.386 471 I HN 0.250 nan 8.210 nan 0.000 0.476 472 H N 6.459 125.481 119.070 -0.080 0.000 2.541 472 H HA 0.714 5.270 4.556 0.000 0.000 0.316 472 H C -0.970 174.183 175.328 -0.293 0.000 1.043 472 H CA -0.663 55.293 56.048 -0.152 0.000 1.232 472 H CB 1.227 30.939 29.762 -0.084 0.000 1.406 472 H HN 0.631 nan 8.280 nan 0.000 0.469 473 A N 4.884 127.193 122.820 -0.850 0.000 2.287 473 A HA 0.314 4.634 4.320 0.000 0.000 0.317 473 A C -0.215 176.825 177.584 -0.906 0.000 1.220 473 A CA -0.840 50.533 52.037 -1.108 0.000 0.835 473 A CB 0.435 18.761 19.000 -1.123 0.000 1.180 473 A HN 0.865 nan 8.150 nan 0.000 0.500 474 E N 2.833 122.574 120.200 -0.764 0.000 2.289 474 E HA 0.330 4.680 4.350 0.000 0.000 0.278 474 E C -0.772 175.715 176.600 -0.188 0.000 1.032 474 E CA -0.466 55.712 56.400 -0.370 0.000 0.854 474 E CB 0.440 30.026 29.700 -0.190 0.000 1.046 474 E HN 0.492 nan 8.360 nan 0.000 0.409 475 I N 5.269 125.784 120.570 -0.091 0.000 2.312 475 I HA 0.340 4.510 4.170 0.000 0.000 0.290 475 I C 0.249 176.380 176.117 0.023 0.000 1.008 475 I CA -0.407 60.885 61.300 -0.013 0.000 1.226 475 I CB 0.706 38.714 38.000 0.014 0.000 1.371 475 I HN 0.453 nan 8.210 nan 0.000 0.468 476 R N 3.977 124.507 120.500 0.050 0.000 2.514 476 R HA 0.596 4.936 4.340 0.000 0.000 0.301 476 R C -0.740 175.599 176.300 0.065 0.000 0.962 476 R CA -0.518 55.617 56.100 0.059 0.000 0.882 476 R CB 2.285 32.629 30.300 0.073 0.000 1.143 476 R HN 0.534 nan 8.270 nan 0.000 0.452 477 T N 2.606 117.189 114.554 0.047 0.000 2.779 477 T HA 0.425 4.775 4.350 0.000 0.000 0.280 477 T C 0.136 174.856 174.700 0.033 0.000 0.987 477 T CA -0.683 61.434 62.100 0.028 0.000 0.966 477 T CB 1.386 70.261 68.868 0.011 0.000 0.933 477 T HN 0.434 nan 8.240 nan 0.000 0.442 478 V N 0.039 119.975 119.914 0.037 0.000 3.126 478 V HA 0.720 4.840 4.120 0.000 0.000 0.314 478 V C -0.409 175.704 176.094 0.031 0.000 1.138 478 V CA -1.422 60.911 62.300 0.056 0.000 1.034 478 V CB 1.837 33.725 31.823 0.108 0.000 1.075 478 V HN 0.839 nan 8.190 nan 0.000 0.442 479 D N 0.448 120.872 120.400 0.040 0.000 2.400 479 D HA -0.029 4.611 4.640 0.000 0.000 0.238 479 D C 0.520 176.850 176.300 0.049 0.000 1.157 479 D CA 0.322 54.339 54.000 0.029 0.000 0.889 479 D CB 1.086 41.904 40.800 0.030 0.000 1.199 479 D HN 0.786 nan 8.370 nan 0.000 0.436 480 D N 0.749 121.164 120.400 0.024 0.000 2.133 480 D HA -0.193 4.447 4.640 0.000 0.000 0.195 480 D C 1.687 178.036 176.300 0.083 0.000 0.997 480 D CA 1.964 55.987 54.000 0.040 0.000 0.840 480 D CB 0.141 40.946 40.800 0.008 0.000 0.947 480 D HN 0.379 nan 8.370 nan 0.000 0.452 481 S N -0.318 115.417 115.700 0.058 0.000 2.353 481 S HA -0.261 4.209 4.470 0.000 0.000 0.222 481 S C 1.931 176.570 174.600 0.065 0.000 1.035 481 S CA 1.298 59.531 58.200 0.053 0.000 1.025 481 S CB -0.576 62.646 63.200 0.037 0.000 0.902 481 S HN 0.423 nan 8.310 nan 0.000 0.440 482 Q N -0.406 119.439 119.800 0.075 0.000 2.124 482 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 482 Q C 1.989 178.048 176.000 0.099 0.000 0.977 482 Q CA 1.255 57.104 55.803 0.077 0.000 0.850 482 Q CB -0.234 28.550 28.738 0.077 0.000 0.901 482 Q HN 0.669 nan 8.270 nan 0.000 0.429 483 Y N 0.679 120.976 120.300 -0.005 0.000 2.200 483 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 483 Y C 2.177 178.059 175.900 -0.029 0.000 1.137 483 Y CA 1.658 59.743 58.100 -0.024 0.000 1.163 483 Y CB 0.186 38.615 38.460 -0.053 0.000 0.988 483 Y HN 0.176 nan 8.280 nan 0.000 0.518 484 Q N -0.033 119.815 119.800 0.080 0.000 2.172 484 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 484 Q C 1.980 177.961 176.000 -0.033 0.000 0.964 484 Q CA 1.305 57.113 55.803 0.009 0.000 0.855 484 Q CB -0.741 28.035 28.738 0.062 0.000 0.918 484 Q HN 0.610 nan 8.270 nan 0.000 0.444 485 N N 1.057 119.750 118.700 -0.012 0.000 2.270 485 N HA -0.107 4.633 4.740 0.000 0.000 0.181 485 N C 1.498 176.985 175.510 -0.040 0.000 1.016 485 N CA 0.580 53.619 53.050 -0.018 0.000 0.870 485 N CB 0.208 38.696 38.487 0.002 0.000 0.979 485 N HN 0.161 nan 8.380 nan 0.000 0.431 486 R N 0.195 120.668 120.500 -0.045 0.000 2.200 486 R HA 0.149 4.489 4.340 0.000 0.000 0.208 486 R C 2.212 178.513 176.300 0.002 0.000 1.033 486 R CA 0.033 56.124 56.100 -0.014 0.000 1.000 486 R CB 0.105 30.416 30.300 0.020 0.000 0.906 486 R HN 0.251 nan 8.270 nan 0.000 0.462 487 L N 0.365 121.509 121.223 -0.133 0.000 2.044 487 L HA -0.005 4.335 4.340 0.000 0.000 0.205 487 L C 1.450 178.269 176.870 -0.085 0.000 1.075 487 L CA 0.918 55.693 54.840 -0.108 0.000 0.747 487 L CB -0.919 40.948 42.059 -0.320 0.000 0.903 487 L HN 0.242 nan 8.230 nan 0.000 0.435 491 N N 2.511 121.166 118.700 -0.075 0.000 3.083 491 N HA 0.383 5.123 4.740 0.000 0.000 0.260 491 N C -1.120 174.437 175.510 0.078 0.000 1.163 491 N CA -0.044 52.986 53.050 -0.034 0.000 1.060 491 N CB -0.058 38.445 38.487 0.027 0.000 1.345 491 N HN 0.406 nan 8.380 nan 0.000 0.515 492 Y N -1.566 118.808 120.300 0.123 0.000 2.677 492 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 492 Y C -0.799 175.218 175.900 0.194 0.000 1.196 492 Y CA -1.347 56.832 58.100 0.132 0.000 1.059 492 Y CB 0.619 39.135 38.460 0.093 0.000 1.315 492 Y HN -0.073 nan 8.280 nan 0.000 0.455 496 I N 1.422 121.863 120.570 -0.216 0.000 2.354 496 I HA 0.743 4.913 4.170 0.000 0.000 0.292 496 I C 0.217 176.123 176.117 -0.353 0.000 0.989 496 I CA -0.278 60.793 61.300 -0.382 0.000 1.188 496 I CB 1.656 39.385 38.000 -0.451 0.000 1.342 496 I HN 0.782 nan 8.210 nan 0.000 0.457 497 G N 3.722 112.289 108.800 -0.389 0.000 2.667 497 G HA2 0.744 4.704 3.960 0.000 0.000 0.298 497 G HA3 0.744 4.704 3.960 0.000 0.000 0.298 497 G C -1.266 173.530 174.900 -0.174 0.000 1.377 497 G CA -0.491 44.417 45.100 -0.320 0.000 0.964 497 G HN 0.603 nan 8.290 nan 0.000 0.493 498 K N 1.147 121.465 120.400 -0.136 0.000 2.221 498 K HA 0.821 5.141 4.320 0.000 0.000 0.258 498 K C -0.777 175.810 176.600 -0.021 0.000 0.944 498 K CA -0.708 55.531 56.287 -0.080 0.000 0.823 498 K CB 1.492 33.911 32.500 -0.134 0.000 1.113 498 K HN 0.541 nan 8.250 nan 0.000 0.431 499 L N 2.471 123.692 121.223 -0.003 0.000 2.298 499 L HA 0.546 4.886 4.340 0.000 0.000 0.284 499 L C 0.744 177.583 176.870 -0.053 0.000 1.013 499 L CA -1.215 53.611 54.840 -0.024 0.000 0.824 499 L CB 1.548 43.589 42.059 -0.029 0.000 1.221 499 L HN 0.913 nan 8.230 nan 0.000 0.418 500 K N 1.816 122.198 120.400 -0.031 0.000 2.349 500 K HA 0.219 4.539 4.320 0.000 0.000 0.288 500 K C -0.039 176.567 176.600 0.010 0.000 1.058 500 K CA -0.392 55.885 56.287 -0.017 0.000 0.953 500 K CB 0.059 32.561 32.500 0.002 0.000 0.997 500 K HN 0.555 nan 8.250 nan 0.000 0.477 501 N N 2.417 121.117 118.700 0.001 0.000 3.083 501 N HA 0.070 4.810 4.740 0.000 0.000 0.260 501 N C 0.936 176.504 175.510 0.096 0.000 1.163 501 N CA 0.347 53.431 53.050 0.056 0.000 1.060 501 N CB 0.289 38.788 38.487 0.018 0.000 1.345 501 N HN 0.770 nan 8.380 nan 0.000 0.515 502 S N 1.098 116.861 115.700 0.104 0.000 2.419 502 S HA -0.207 4.263 4.470 0.000 0.000 0.446 502 S C 1.355 176.018 174.600 0.105 0.000 1.104 502 S CA 0.783 59.041 58.200 0.097 0.000 2.562 502 S CB -0.338 62.924 63.200 0.104 0.000 1.672 502 S HN 0.385 nan 8.310 nan 0.000 0.409 503 L N -0.691 120.603 121.223 0.119 0.000 3.277 503 L HA 0.361 4.701 4.340 0.000 0.000 0.178 503 L C 0.783 177.747 176.870 0.157 0.000 1.384 503 L CA -0.113 54.794 54.840 0.111 0.000 1.254 503 L CB -0.428 41.677 42.059 0.076 0.000 1.593 503 L HN 0.304 nan 8.230 nan 0.000 0.748 504 S N 0.595 116.391 115.700 0.160 0.000 2.565 504 S HA 0.422 4.892 4.470 0.000 0.000 0.290 504 S C -2.415 172.353 174.600 0.280 0.000 1.150 504 S CA -1.034 57.315 58.200 0.249 0.000 1.058 504 S CB 1.345 64.710 63.200 0.275 0.000 1.032 504 S HN 0.103 nan 8.310 nan 0.000 0.510 505 P HA 0.285 nan 4.420 nan 0.000 0.268 505 P C 0.076 177.533 177.300 0.262 0.000 1.205 505 P CA 0.034 63.292 63.100 0.263 0.000 0.771 505 P CB 0.616 32.406 31.700 0.149 0.000 0.858 506 G N 1.710 110.628 108.800 0.197 0.000 3.187 506 G HA2 0.084 4.044 3.960 0.000 0.000 0.175 506 G HA3 0.084 4.044 3.960 0.000 0.000 0.175 506 G C 0.752 175.720 174.900 0.113 0.000 1.112 506 G CA -0.216 44.974 45.100 0.151 0.000 0.821 506 G HN 0.316 nan 8.290 nan 0.000 0.636 507 N N 1.181 119.929 118.700 0.080 0.000 2.223 507 N HA -0.102 4.638 4.740 0.000 0.000 0.185 507 N C 2.161 177.706 175.510 0.058 0.000 1.016 507 N CA 1.406 54.489 53.050 0.055 0.000 0.863 507 N CB -0.093 38.414 38.487 0.033 0.000 0.983 507 N HN 0.665 nan 8.380 nan 0.000 0.429 508 E N 1.083 121.329 120.200 0.076 0.000 2.219 508 E HA -0.227 4.123 4.350 0.000 0.000 0.198 508 E C 1.033 177.687 176.600 0.090 0.000 0.998 508 E CA 1.035 57.481 56.400 0.077 0.000 0.818 508 E CB -0.346 29.419 29.700 0.109 0.000 0.741 508 E HN 0.352 nan 8.360 nan 0.000 0.477 509 Q N 0.599 120.480 119.800 0.136 0.000 2.181 509 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 509 Q C 2.535 178.614 176.000 0.133 0.000 0.980 509 Q CA 1.113 57.034 55.803 0.197 0.000 0.862 509 Q CB -0.412 28.466 28.738 0.233 0.000 0.905 509 Q HN 0.501 nan 8.270 nan 0.000 0.429 510 I N 1.080 121.688 120.570 0.063 0.000 2.179 510 I HA -0.275 3.895 4.170 0.000 0.000 0.242 510 I C 2.159 178.260 176.117 -0.026 0.000 1.088 510 I CA 1.178 62.491 61.300 0.022 0.000 1.357 510 I CB -0.349 37.653 38.000 0.003 0.000 1.051 510 I HN 0.174 nan 8.210 nan 0.000 0.409 511 N N 1.061 119.724 118.700 -0.062 0.000 2.244 511 N HA -0.139 4.601 4.740 0.000 0.000 0.183 511 N C 1.906 177.311 175.510 -0.174 0.000 1.016 511 N CA 1.390 54.355 53.050 -0.140 0.000 0.866 511 N CB 0.022 38.388 38.487 -0.202 0.000 0.980 511 N HN 0.234 nan 8.380 nan 0.000 0.430 512 R N -2.167 118.226 120.500 -0.178 0.000 2.112 512 R HA 0.062 4.402 4.340 0.000 0.000 0.216 512 R C 0.936 176.810 176.300 -0.710 0.000 1.080 512 R CA 1.203 57.022 56.100 -0.468 0.000 0.996 512 R CB 0.018 29.986 30.300 -0.554 0.000 0.902 512 R HN 0.343 nan 8.270 nan 0.000 0.449 513 W N -0.252 120.986 121.300 -0.104 0.000 2.413 513 W HA 0.169 4.829 4.660 -0.000 0.000 0.288 513 W C 0.277 176.700 176.519 -0.159 0.000 0.958 513 W CA -0.458 56.787 57.345 -0.165 0.000 1.333 513 W CB 0.493 29.845 29.460 -0.180 0.000 1.002 513 W HN -0.144 nan 8.180 nan 0.000 0.562 514 S N -0.226 115.513 115.700 0.065 0.000 2.592 514 S HA 0.230 4.700 4.470 0.000 0.000 0.271 514 S C 1.177 175.766 174.600 -0.019 0.000 1.326 514 S CA 0.010 58.222 58.200 0.019 0.000 1.024 514 S CB 1.823 65.027 63.200 0.007 0.000 0.921 514 S HN 0.027 nan 8.310 nan 0.000 0.527 515 S N 2.228 117.917 115.700 -0.018 0.000 2.389 515 S HA -0.220 4.250 4.470 0.000 0.000 0.231 515 S C 2.208 176.790 174.600 -0.029 0.000 1.052 515 S CA 1.730 59.916 58.200 -0.023 0.000 1.053 515 S CB -1.107 62.085 63.200 -0.013 0.000 0.886 515 S HN 0.980 nan 8.310 nan 0.000 0.456 516 A N 1.173 123.978 122.820 -0.025 0.000 1.969 516 A HA -0.080 4.240 4.320 0.000 0.000 0.218 516 A C 2.304 179.867 177.584 -0.035 0.000 1.169 516 A CA 1.884 53.907 52.037 -0.024 0.000 0.635 516 A CB -0.785 18.203 19.000 -0.020 0.000 0.810 516 A HN 0.657 nan 8.150 nan 0.000 0.445 517 S N -0.330 115.338 115.700 -0.052 0.000 2.453 517 S HA -0.155 4.315 4.470 0.000 0.000 0.231 517 S C 1.942 176.485 174.600 -0.095 0.000 1.005 517 S CA 0.982 59.139 58.200 -0.071 0.000 0.949 517 S CB -0.437 62.701 63.200 -0.104 0.000 0.774 517 S HN 0.642 nan 8.310 nan 0.000 0.510 518 R N 2.144 122.573 120.500 -0.119 0.000 2.080 518 R HA -0.064 4.276 4.340 0.000 0.000 0.236 518 R C 1.116 177.321 176.300 -0.158 0.000 1.137 518 R CA 1.936 57.920 56.100 -0.193 0.000 0.943 518 R CB -0.413 29.809 30.300 -0.130 0.000 0.846 518 R HN 0.423 nan 8.270 nan 0.000 0.431 519 N N 0.478 119.152 118.700 -0.042 0.000 2.383 519 N HA 0.034 4.774 4.740 0.000 0.000 0.192 519 N C -0.470 175.102 175.510 0.104 0.000 1.141 519 N CA 0.398 53.465 53.050 0.028 0.000 0.851 519 N CB 0.360 38.856 38.487 0.015 0.000 0.976 519 N HN 0.246 nan 8.380 nan 0.000 0.465 520 L N 1.407 122.708 121.223 0.131 0.000 2.264 520 L HA 0.296 4.636 4.340 0.000 0.000 0.287 520 L C 0.272 177.299 176.870 0.261 0.000 1.039 520 L CA -0.602 54.318 54.840 0.133 0.000 0.829 520 L CB 0.876 42.962 42.059 0.046 0.000 1.211 520 L HN -0.300 nan 8.230 nan 0.000 0.427 521 K N 2.281 122.771 120.400 0.150 0.000 2.451 521 K HA 0.269 4.589 4.320 0.000 0.000 0.280 521 K C 1.076 177.613 176.600 -0.106 0.000 1.020 521 K CA 0.935 57.183 56.287 -0.065 0.000 1.008 521 K CB 0.551 33.002 32.500 -0.082 0.000 0.917 521 K HN 0.879 nan 8.250 nan 0.000 0.478 522 G N 1.414 110.084 108.800 -0.215 0.000 2.213 522 G HA2 -0.305 3.655 3.960 0.000 0.000 0.226 522 G HA3 -0.305 3.655 3.960 0.000 0.000 0.226 522 G C 0.253 175.095 174.900 -0.096 0.000 0.992 522 G CA 0.218 45.260 45.100 -0.098 0.000 0.632 522 G HN 0.721 nan 8.290 nan 0.000 0.511 523 S N -0.535 115.162 115.700 -0.006 0.000 2.634 523 S HA 0.682 5.152 4.470 0.000 0.000 0.261 523 S C 0.619 175.188 174.600 -0.052 0.000 1.271 523 S CA -0.031 58.107 58.200 -0.103 0.000 0.985 523 S CB 0.735 63.932 63.200 -0.006 0.000 0.968 523 S HN 0.381 nan 8.310 nan 0.000 0.568 524 F N 0.364 120.045 119.950 -0.447 0.000 2.639 524 F HA 0.402 4.929 4.527 0.000 0.000 0.302 524 F C 1.125 176.310 175.800 -1.025 0.000 1.097 524 F CA -1.222 56.171 58.000 -1.012 0.000 1.294 524 F CB -1.147 37.543 39.000 -0.517 0.000 1.027 524 F HN 0.523 nan 8.300 nan 0.000 0.550 525 N N 1.028 119.447 118.700 -0.469 0.000 3.103 525 N HA -0.042 4.698 4.740 0.000 0.000 0.305 525 N C 0.992 176.273 175.510 -0.380 0.000 1.232 525 N CA 0.114 52.888 53.050 -0.460 0.000 1.190 525 N CB -0.565 37.715 38.487 -0.345 0.000 1.461 525 N HN 0.002 nan 8.380 nan 0.000 0.538 526 F N 0.098 120.067 119.950 0.032 0.000 2.202 526 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 526 F C 2.580 178.464 175.800 0.142 0.000 1.082 526 F CA 1.017 59.145 58.000 0.214 0.000 1.313 526 F CB -0.718 38.376 39.000 0.156 0.000 1.024 526 F HN 0.371 nan 8.300 nan 0.000 0.495 527 S N -0.531 115.292 115.700 0.204 0.000 2.461 527 S HA 0.191 4.661 4.470 0.000 0.000 0.228 527 S C 1.869 176.529 174.600 0.099 0.000 1.005 527 S CA 0.533 58.882 58.200 0.248 0.000 0.942 527 S CB -0.618 62.833 63.200 0.418 0.000 0.776 527 S HN 0.612 nan 8.310 nan 0.000 0.514 528 G N 1.365 110.095 108.800 -0.116 0.000 2.198 528 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 528 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 528 G C 0.205 175.071 174.900 -0.057 0.000 1.042 528 G CA 0.044 45.039 45.100 -0.175 0.000 0.791 528 G HN 1.324 nan 8.290 nan 0.000 0.502 529 A N -0.365 122.399 122.820 -0.094 0.000 2.540 529 A HA 0.623 4.943 4.320 0.000 0.000 0.239 529 A C 0.969 178.524 177.584 -0.049 0.000 1.061 529 A CA 1.249 53.197 52.037 -0.149 0.000 0.758 529 A CB 0.603 19.331 19.000 -0.454 0.000 0.991 529 A HN 1.640 nan 8.150 nan 0.000 0.502 530 S N 1.426 117.133 115.700 0.011 0.000 2.413 530 S HA 0.391 4.861 4.470 0.000 0.000 0.170 530 S C -1.677 172.940 174.600 0.028 0.000 1.294 530 S CA -0.590 57.615 58.200 0.009 0.000 1.201 530 S CB 0.153 63.358 63.200 0.010 0.000 1.328 530 S HN 0.817 nan 8.310 nan 0.000 0.418 531 D N 3.092 123.493 120.400 0.001 0.000 2.863 531 D HA 0.495 5.135 4.640 0.000 0.000 0.245 531 D C -1.972 174.285 176.300 -0.071 0.000 1.211 531 D CA -1.953 52.040 54.000 -0.013 0.000 0.888 531 D CB 2.365 43.165 40.800 -0.001 0.000 1.483 531 D HN 0.112 nan 8.370 nan 0.000 0.533 532 P HA -0.093 nan 4.420 nan 0.000 0.217 532 P C 0.919 178.016 177.300 -0.339 0.000 1.148 532 P CA 1.256 64.316 63.100 -0.067 0.000 0.828 532 P CB 0.251 32.016 31.700 0.108 0.000 0.783 533 A N 0.317 122.764 122.820 -0.621 0.000 1.930 533 A HA -0.161 4.159 4.320 0.000 0.000 0.217 533 A C 2.089 179.359 177.584 -0.524 0.000 1.175 533 A CA 1.504 52.892 52.037 -1.081 0.000 0.627 533 A CB -1.456 17.033 19.000 -0.851 0.000 0.815 533 A HN 0.243 nan 8.150 nan 0.000 0.443 534 I N -1.268 119.113 120.570 -0.315 0.000 2.333 534 I HA -0.136 4.034 4.170 0.000 0.000 0.246 534 I C 1.348 177.363 176.117 -0.170 0.000 1.106 534 I CA 2.293 63.452 61.300 -0.234 0.000 1.411 534 I CB -1.183 36.687 38.000 -0.218 0.000 1.082 534 I HN 0.113 nan 8.210 nan 0.000 0.420 535 D N 2.346 122.665 120.400 -0.135 0.000 2.116 535 D HA -0.069 4.571 4.640 0.000 0.000 0.193 535 D C 1.491 177.743 176.300 -0.081 0.000 0.998 535 D CA 1.539 55.492 54.000 -0.079 0.000 0.836 535 D CB -0.238 40.531 40.800 -0.051 0.000 0.951 535 D HN 0.567 nan 8.370 nan 0.000 0.449 539 T N 1.608 116.140 114.554 -0.038 0.000 2.684 539 T HA -0.153 4.197 4.350 0.000 0.000 0.267 539 T C 1.902 176.585 174.700 -0.028 0.000 1.036 539 T CA 2.196 64.282 62.100 -0.022 0.000 1.148 539 T CB -0.175 68.686 68.868 -0.011 0.000 0.863 539 T HN 0.457 nan 8.240 nan 0.000 0.436 540 A N 0.856 123.650 122.820 -0.043 0.000 1.902 540 A HA -0.017 4.303 4.320 0.000 0.000 0.217 540 A C 2.267 179.817 177.584 -0.056 0.000 1.181 540 A CA 1.206 53.215 52.037 -0.047 0.000 0.623 540 A CB -0.770 18.198 19.000 -0.053 0.000 0.818 540 A HN 0.539 nan 8.150 nan 0.000 0.443 541 I N -0.249 120.264 120.570 -0.096 0.000 2.163 541 I HA -0.290 3.880 4.170 0.000 0.000 0.243 541 I C 2.316 178.482 176.117 0.081 0.000 1.085 541 I CA 1.338 62.572 61.300 -0.111 0.000 1.347 541 I CB -0.290 37.577 38.000 -0.222 0.000 1.044 541 I HN 0.303 nan 8.210 nan 0.000 0.408 542 L N -0.219 121.022 121.223 0.030 0.000 2.156 542 L HA -0.155 4.185 4.340 0.000 0.000 0.208 542 L C 1.626 178.472 176.870 -0.040 0.000 1.095 542 L CA 1.003 55.861 54.840 0.030 0.000 0.770 542 L CB -0.539 41.530 42.059 0.017 0.000 0.914 542 L HN 0.205 nan 8.230 nan 0.000 0.439 543 D N 0.376 120.736 120.400 -0.066 0.000 2.348 543 D HA 0.096 4.736 4.640 0.000 0.000 0.211 543 D C 0.954 177.064 176.300 -0.317 0.000 0.998 543 D CA 0.224 54.136 54.000 -0.145 0.000 0.873 543 D CB 0.126 40.893 40.800 -0.055 0.000 0.925 543 D HN 0.168 nan 8.370 nan 0.000 0.524 544 A N -0.159 122.554 122.820 -0.178 0.000 2.498 544 A HA 0.103 4.423 4.320 0.000 0.000 0.239 544 A C 0.111 177.514 177.584 -0.302 0.000 1.068 544 A CA 0.308 52.274 52.037 -0.118 0.000 0.766 544 A CB 0.055 19.116 19.000 0.102 0.000 1.003 544 A HN 0.306 nan 8.150 nan 0.000 0.497 545 H N 0.087 119.177 119.070 0.033 0.000 2.923 545 H HA 0.288 4.844 4.556 0.000 0.000 0.268 545 H C 0.161 175.487 175.328 -0.004 0.000 1.148 545 H CA 0.607 56.656 56.048 0.002 0.000 1.146 545 H CB 0.620 30.381 29.762 -0.001 0.000 1.607 545 H HN 0.731 nan 8.280 nan 0.000 0.566 546 S N -1.225 114.530 115.700 0.091 0.000 2.564 546 S HA 0.138 4.608 4.470 0.000 0.000 0.274 546 S C 0.624 175.262 174.600 0.063 0.000 1.124 546 S CA -0.915 57.320 58.200 0.059 0.000 0.869 546 S CB 2.654 65.887 63.200 0.055 0.000 1.105 546 S HN 0.218 nan 8.310 nan 0.000 0.472 547 Q N 0.497 120.320 119.800 0.040 0.000 2.152 547 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 547 Q C 1.795 177.849 176.000 0.090 0.000 0.985 547 Q CA 2.052 57.894 55.803 0.065 0.000 0.863 547 Q CB -0.358 28.397 28.738 0.029 0.000 0.904 547 Q HN 0.701 nan 8.270 nan 0.000 0.422 548 V N 0.971 120.918 119.914 0.055 0.000 2.343 548 V HA -0.246 3.874 4.120 0.000 0.000 0.247 548 V C 1.429 177.544 176.094 0.035 0.000 1.051 548 V CA 2.019 64.341 62.300 0.037 0.000 1.036 548 V CB -0.355 31.482 31.823 0.023 0.000 0.654 548 V HN 0.382 nan 8.190 nan 0.000 0.451 549 D N -0.981 119.451 120.400 0.053 0.000 2.183 549 D HA -0.118 4.522 4.640 0.000 0.000 0.203 549 D C 1.786 178.112 176.300 0.044 0.000 0.969 549 D CA 0.983 55.007 54.000 0.039 0.000 0.842 549 D CB -0.164 40.664 40.800 0.047 0.000 0.957 549 D HN 0.448 nan 8.370 nan 0.000 0.484 550 F N 1.122 121.025 119.950 -0.079 0.000 2.074 550 F HA -0.011 4.517 4.527 0.000 0.000 0.293 550 F C 2.165 177.885 175.800 -0.134 0.000 1.116 550 F CA 0.883 58.818 58.000 -0.108 0.000 1.212 550 F CB -0.328 38.614 39.000 -0.097 0.000 0.998 550 F HN -0.181 nan 8.300 nan 0.000 0.471 551 I N 0.394 120.970 120.570 0.010 0.000 2.151 551 I HA -0.399 3.772 4.170 0.000 0.000 0.243 551 I C 2.638 178.632 176.117 -0.206 0.000 1.080 551 I CA 1.488 62.718 61.300 -0.117 0.000 1.339 551 I CB -0.901 37.092 38.000 -0.012 0.000 1.039 551 I HN 0.280 nan 8.210 nan 0.000 0.409 552 A N 0.486 123.224 122.820 -0.136 0.000 1.873 552 A HA -0.142 4.178 4.320 0.000 0.000 0.215 552 A C 2.555 180.025 177.584 -0.189 0.000 1.186 552 A CA 1.791 53.750 52.037 -0.129 0.000 0.616 552 A CB -0.961 17.995 19.000 -0.073 0.000 0.823 552 A HN 0.433 nan 8.150 nan 0.000 0.442 553 A N -0.472 122.214 122.820 -0.223 0.000 1.883 553 A HA -0.071 4.249 4.320 0.000 0.000 0.217 553 A C 2.251 179.611 177.584 -0.374 0.000 1.186 553 A CA 2.022 53.905 52.037 -0.257 0.000 0.624 553 A CB -1.092 17.762 19.000 -0.244 0.000 0.822 553 A HN 0.431 nan 8.150 nan 0.000 0.444 554 V N -0.115 119.458 119.914 -0.569 0.000 2.295 554 V HA -0.296 3.824 4.120 0.000 0.000 0.246 554 V C 2.655 178.406 176.094 -0.571 0.000 1.049 554 V CA 2.366 64.204 62.300 -0.770 0.000 1.024 554 V CB -0.844 30.332 31.823 -1.077 0.000 0.648 554 V HN 0.539 nan 8.190 nan 0.000 0.447 555 R N 0.106 120.380 120.500 -0.377 0.000 2.081 555 R HA -0.122 4.218 4.340 0.000 0.000 0.235 555 R C 2.422 178.638 176.300 -0.140 0.000 1.131 555 R CA 1.490 57.470 56.100 -0.200 0.000 0.960 555 R CB -0.630 29.590 30.300 -0.134 0.000 0.856 555 R HN 0.537 nan 8.270 nan 0.000 0.436 556 A N 1.037 123.764 122.820 -0.156 0.000 1.972 556 A HA -0.147 4.173 4.320 0.000 0.000 0.219 556 A C 2.026 179.528 177.584 -0.137 0.000 1.169 556 A CA 0.989 52.955 52.037 -0.118 0.000 0.635 556 A CB -0.348 18.587 19.000 -0.107 0.000 0.810 556 A HN 0.220 nan 8.150 nan 0.000 0.446 557 L N 0.230 121.337 121.223 -0.193 0.000 2.005 557 L HA -0.112 4.228 4.340 0.000 0.000 0.207 557 L C 1.931 178.727 176.870 -0.124 0.000 1.072 557 L CA 2.667 57.387 54.840 -0.200 0.000 0.744 557 L CB -0.859 41.056 42.059 -0.240 0.000 0.895 557 L HN 0.422 nan 8.230 nan 0.000 0.433 558 D N -0.528 119.894 120.400 0.036 0.000 2.170 558 D HA -0.265 4.375 4.640 0.000 0.000 0.193 558 D C 2.291 178.622 176.300 0.052 0.000 1.004 558 D CA 1.601 55.725 54.000 0.207 0.000 0.860 558 D CB 0.015 41.002 40.800 0.312 0.000 0.931 558 D HN 0.318 nan 8.370 nan 0.000 0.448 559 R N -0.569 119.927 120.500 -0.006 0.000 2.115 559 R HA 0.052 4.392 4.340 0.000 0.000 0.226 559 R C 2.454 178.735 176.300 -0.032 0.000 1.100 559 R CA 0.844 56.941 56.100 -0.006 0.000 0.980 559 R CB -0.047 30.242 30.300 -0.017 0.000 0.875 559 R HN 0.357 nan 8.270 nan 0.000 0.445 560 I N 0.493 121.011 120.570 -0.087 0.000 2.406 560 I HA -0.204 3.966 4.170 0.000 0.000 0.249 560 I C 2.052 178.105 176.117 -0.106 0.000 1.122 560 I CA 1.046 62.287 61.300 -0.098 0.000 1.431 560 I CB -0.214 37.699 38.000 -0.146 0.000 1.087 560 I HN 0.138 nan 8.210 nan 0.000 0.424 561 L N 0.686 121.770 121.223 -0.231 0.000 2.072 561 L HA -0.145 4.195 4.340 0.000 0.000 0.205 561 L C 2.557 179.416 176.870 -0.019 0.000 1.079 561 L CA 1.292 55.910 54.840 -0.370 0.000 0.752 561 L CB -0.360 40.994 42.059 -1.175 0.000 0.906 561 L HN 0.171 nan 8.230 nan 0.000 0.436 562 I N -0.756 119.888 120.570 0.124 0.000 2.179 562 I HA -0.268 3.902 4.170 0.000 0.000 0.242 562 I C 2.550 178.729 176.117 0.103 0.000 1.088 562 I CA 1.248 62.681 61.300 0.221 0.000 1.357 562 I CB -0.379 37.721 38.000 0.166 0.000 1.051 562 I HN 0.145 nan 8.210 nan 0.000 0.409 563 S N 0.779 116.501 115.700 0.036 0.000 2.423 563 S HA -0.081 4.389 4.470 0.000 0.000 0.231 563 S C 2.037 176.599 174.600 -0.062 0.000 1.014 563 S CA 1.210 59.407 58.200 -0.004 0.000 0.965 563 S CB -0.459 62.734 63.200 -0.011 0.000 0.785 563 S HN 0.660 nan 8.310 nan 0.000 0.495 564 G N 0.254 108.993 108.800 -0.101 0.000 2.464 564 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 564 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 564 G C 0.500 175.125 174.900 -0.458 0.000 1.138 564 G CA 0.578 45.467 45.100 -0.351 0.000 0.793 564 G HN 0.400 nan 8.290 nan 0.000 0.539 565 S N -1.245 114.377 115.700 -0.129 0.000 3.682 565 S HA -0.200 4.270 4.470 0.000 0.000 0.354 565 S C 0.978 175.612 174.600 0.057 0.000 1.034 565 S CA 0.606 58.812 58.200 0.010 0.000 1.084 565 S CB -1.580 61.567 63.200 -0.088 0.000 0.903 565 S HN 0.538 nan 8.310 nan 0.000 0.470 566 Y N -0.973 119.534 120.300 0.345 0.000 2.314 566 Y HA 0.109 4.659 4.550 0.000 0.000 0.293 566 Y C 1.088 177.452 175.900 0.775 0.000 1.129 566 Y CA 1.172 59.585 58.100 0.521 0.000 1.201 566 Y CB 0.120 38.930 38.460 0.584 0.000 0.999 566 Y HN 0.516 nan 8.280 nan 0.000 0.541 567 Y N -0.558 120.097 120.300 0.591 0.000 2.468 567 Y HA 0.440 4.990 4.550 0.000 0.000 0.342 567 Y C -0.310 175.748 175.900 0.263 0.000 1.021 567 Y CA -2.242 56.083 58.100 0.374 0.000 1.079 567 Y CB 1.012 39.675 38.460 0.338 0.000 1.226 567 Y HN -0.304 nan 8.280 nan 0.000 0.460 568 I N 6.075 126.729 120.570 0.140 0.000 2.297 568 I HA 0.269 4.439 4.170 0.000 0.000 0.291 568 I C -2.407 173.717 176.117 0.012 0.000 1.033 568 I CA -2.061 59.282 61.300 0.071 0.000 1.253 568 I CB 1.045 38.966 38.000 -0.132 0.000 1.396 568 I HN 0.308 nan 8.210 nan 0.000 0.476 569 P HA 0.246 nan 4.420 nan 0.000 0.276 569 P C -0.144 177.100 177.300 -0.094 0.000 1.230 569 P CA -0.124 62.938 63.100 -0.064 0.000 0.776 569 P CB 1.300 32.934 31.700 -0.111 0.000 0.888 570 L N 3.211 124.305 121.223 -0.214 0.000 2.541 570 L HA 0.386 4.726 4.340 0.000 0.000 0.189 570 L C 0.247 176.971 176.870 -0.243 0.000 1.374 570 L CA 0.104 54.808 54.840 -0.228 0.000 2.938 570 L CB -0.217 41.512 42.059 -0.550 0.000 2.789 570 L HN 0.404 nan 8.230 nan 0.000 1.068 571 Y N -1.631 118.484 120.300 -0.309 0.000 2.655 571 Y HA 0.624 5.174 4.550 -0.000 0.000 0.336 571 Y C -0.890 174.860 175.900 -0.250 0.000 1.154 571 Y CA -1.302 56.567 58.100 -0.384 0.000 1.055 571 Y CB 0.776 38.973 38.460 -0.437 0.000 1.295 571 Y HN 0.307 nan 8.280 nan 0.000 0.465 572 H N -0.020 119.085 119.070 0.060 0.000 2.980 572 H HA 0.718 5.274 4.556 0.000 0.000 0.367 572 H C -1.494 173.998 175.328 0.273 0.000 1.206 572 H CA -0.915 55.175 56.048 0.070 0.000 1.126 572 H CB 1.122 30.875 29.762 -0.016 0.000 1.838 572 H HN 1.219 nan 8.280 nan 0.000 0.552 573 L N 1.501 122.943 121.223 0.366 0.000 2.407 573 L HA 0.306 4.646 4.340 0.000 0.000 0.282 573 L C 1.155 178.175 176.870 0.251 0.000 1.110 573 L CA 0.062 55.063 54.840 0.269 0.000 0.863 573 L CB -0.466 41.721 42.059 0.213 0.000 1.207 573 L HN 0.863 nan 8.230 nan 0.000 0.454 574 S N 0.000 115.813 115.700 0.188 0.000 2.498 574 S HA 0.000 4.470 4.470 0.000 0.000 0.327 574 S CA 0.000 58.335 58.200 0.225 0.000 1.107 574 S CB 0.000 63.276 63.200 0.126 0.000 0.593 574 S HN 0.000 nan 8.310 nan 0.000 0.517