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 1u6d_1_X DATA FIRST_RESID 322 DATA SEQUENCE PKVGRLIYTA GGYFRQSLSY LEAYNPSDGT WLRLADLQVP RSGLAGCVVG DATA SEQUENCE GLLYAVGGRN NSPDGNTDSS ALDCYNPMTN QWSPCAPMSV PRNRIGVGVI DATA SEQUENCE DGHIYAVGGS HGCIHHNSVE RYEPERDEWH LVAPMLTRRI GVGVAVLNRL DATA SEQUENCE LYAVGGFDGT NRLNSAECYY PERNEWRMIT AMNTIRSGAG VCVLHNCIYA DATA SEQUENCE AGGYDGQDQL NSVERYDVET ETWTFVAPMK HRRSALGITV HQGRIYVLGG DATA SEQUENCE YDGHTFLDSV ECYDPDTDTW SEVTRMTSGR SGVGVAVT 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 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P C 0.000 177.287 177.300 -0.021 0.000 1.155 322 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 322 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 323 K N 1.189 121.579 120.400 -0.017 0.000 2.285 323 K HA 0.457 4.777 4.320 -0.000 0.000 0.286 323 K C 0.907 177.497 176.600 -0.017 0.000 1.072 323 K CA 0.214 56.489 56.287 -0.020 0.000 0.913 323 K CB 1.882 34.379 32.500 -0.005 0.000 1.067 323 K HN 0.562 nan 8.250 nan 0.000 0.479 324 V N -0.722 119.179 119.914 -0.021 0.000 3.380 324 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 324 V C 0.759 176.849 176.094 -0.006 0.000 1.434 324 V CA 0.329 62.621 62.300 -0.013 0.000 1.075 324 V CB 0.161 31.976 31.823 -0.014 0.000 0.954 324 V HN 0.979 nan 8.190 nan 0.000 0.444 325 G N 0.955 109.756 108.800 0.000 0.000 2.134 325 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 325 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 325 G C 0.252 175.169 174.900 0.029 0.000 0.993 325 G CA 0.003 45.105 45.100 0.004 0.000 0.669 325 G HN 0.607 nan 8.290 nan 0.000 0.519 326 R N -0.525 120.011 120.500 0.060 0.000 2.734 326 R HA 0.529 4.869 4.340 -0.000 0.000 0.266 326 R C 0.442 176.844 176.300 0.170 0.000 1.044 326 R CA 0.364 56.531 56.100 0.110 0.000 1.128 326 R CB 0.405 30.739 30.300 0.058 0.000 1.010 326 R HN 0.334 nan 8.270 nan 0.000 0.461 327 L N 2.684 123.976 121.223 0.116 0.000 2.341 327 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 327 L C -0.119 176.727 176.870 -0.040 0.000 1.009 327 L CA -1.000 53.776 54.840 -0.107 0.000 0.819 327 L CB 1.854 43.736 42.059 -0.295 0.000 1.323 327 L HN 0.439 nan 8.230 nan 0.000 0.425 328 I N 1.403 121.839 120.570 -0.223 0.000 2.325 328 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 328 I C -0.984 175.074 176.117 -0.097 0.000 1.019 328 I CA -0.303 60.953 61.300 -0.075 0.000 1.302 328 I CB 0.507 38.411 38.000 -0.160 0.000 1.401 328 I HN 0.345 nan 8.210 nan 0.000 0.485 329 Y N 3.847 124.196 120.300 0.082 0.000 2.342 329 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 329 Y C 0.633 176.636 175.900 0.172 0.000 1.067 329 Y CA -0.515 57.658 58.100 0.122 0.000 1.128 329 Y CB 1.902 40.417 38.460 0.090 0.000 1.200 329 Y HN 0.377 nan 8.280 nan 0.000 0.464 330 T N 2.701 117.461 114.554 0.342 0.000 2.840 330 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 330 T C -1.116 173.745 174.700 0.268 0.000 0.991 330 T CA -0.552 61.724 62.100 0.295 0.000 0.964 330 T CB 0.169 69.213 68.868 0.292 0.000 0.954 330 T HN 0.783 nan 8.240 nan 0.000 0.438 331 A N 3.621 126.587 122.820 0.242 0.000 2.342 331 A HA 0.919 5.239 4.320 -0.000 0.000 0.323 331 A C 0.965 178.630 177.584 0.135 0.000 1.125 331 A CA 0.162 52.330 52.037 0.220 0.000 0.785 331 A CB 0.673 19.843 19.000 0.283 0.000 1.221 331 A HN 1.903 nan 8.150 nan 0.000 0.463 332 G N 1.055 109.897 108.800 0.069 0.000 2.552 332 G HA2 0.467 4.427 3.960 -0.000 0.000 0.265 332 G HA3 0.467 4.427 3.960 -0.000 0.000 0.265 332 G C 1.207 176.115 174.900 0.012 0.000 1.234 332 G CA 0.672 45.765 45.100 -0.012 0.000 0.944 332 G HN 3.124 nan 8.290 nan 0.000 0.568 333 G N -2.876 105.936 108.800 0.021 0.000 2.353 333 G HA2 0.534 4.494 3.960 -0.000 0.000 0.615 333 G HA3 0.534 4.494 3.960 -0.000 0.000 0.615 333 G C -1.092 173.855 174.900 0.079 0.000 1.280 333 G CA 0.255 45.401 45.100 0.076 0.000 1.000 333 G HN 2.287 nan 8.290 nan 0.000 0.516 334 Y N -0.321 119.972 120.300 -0.012 0.000 2.361 334 Y HA 0.697 5.247 4.550 -0.000 0.000 0.328 334 Y C -1.357 174.493 175.900 -0.083 0.000 1.044 334 Y CA -1.298 56.755 58.100 -0.078 0.000 1.085 334 Y CB 1.847 40.261 38.460 -0.077 0.000 1.194 334 Y HN 1.103 nan 8.280 nan 0.000 0.438 335 F N 7.222 126.728 119.950 -0.741 0.000 2.787 335 F HA 0.441 4.968 4.527 0.000 0.000 0.340 335 F C 0.124 175.453 175.800 -0.784 0.000 1.232 335 F CA -1.113 56.453 58.000 -0.724 0.000 1.051 335 F CB 0.724 39.520 39.000 -0.340 0.000 1.330 335 F HN 0.783 nan 8.300 nan 0.000 0.522 336 R N 1.943 121.668 120.500 -1.293 0.000 4.037 336 R HA -0.258 4.082 4.340 -0.000 0.000 0.418 336 R C -0.336 175.463 176.300 -0.835 0.000 0.701 336 R CA 1.958 57.493 56.100 -0.943 0.000 1.660 336 R CB -1.230 28.558 30.300 -0.853 0.000 2.238 336 R HN 0.839 nan 8.270 nan 0.000 0.429 337 Q N -0.906 118.211 119.800 -1.138 0.000 2.804 337 Q HA 0.527 4.867 4.340 -0.000 0.000 0.302 337 Q C -1.357 174.137 176.000 -0.844 0.000 0.885 337 Q CA -0.856 54.442 55.803 -0.841 0.000 0.759 337 Q CB 1.131 29.641 28.738 -0.380 0.000 1.465 337 Q HN -0.024 nan 8.270 nan 0.000 0.432 338 S N 0.609 116.131 115.700 -0.297 0.000 2.560 338 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 338 S C -0.124 174.323 174.600 -0.256 0.000 1.327 338 S CA -0.261 57.861 58.200 -0.131 0.000 1.055 338 S CB 0.001 63.197 63.200 -0.008 0.000 0.868 338 S HN 0.332 nan 8.310 nan 0.000 0.506 339 L N 1.750 122.809 121.223 -0.275 0.000 2.313 339 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 339 L C 0.970 177.613 176.870 -0.379 0.000 1.010 339 L CA -0.544 54.019 54.840 -0.462 0.000 0.814 339 L CB 1.779 43.465 42.059 -0.622 0.000 1.304 339 L HN 0.789 nan 8.230 nan 0.000 0.441 340 S N -1.815 113.611 115.700 -0.457 0.000 2.559 340 S HA 0.200 4.670 4.470 -0.000 0.000 0.226 340 S C 0.036 174.588 174.600 -0.079 0.000 1.000 340 S CA -0.448 57.610 58.200 -0.236 0.000 0.948 340 S CB -0.095 63.009 63.200 -0.160 0.000 0.870 340 S HN 0.343 nan 8.310 nan 0.000 0.497 341 Y N 1.932 122.221 120.300 -0.017 0.000 2.597 341 Y HA 0.537 5.087 4.550 -0.000 0.000 0.336 341 Y C 0.070 176.009 175.900 0.064 0.000 1.216 341 Y CA -1.695 56.414 58.100 0.016 0.000 1.463 341 Y CB 0.102 38.560 38.460 -0.004 0.000 1.303 341 Y HN 0.248 nan 8.280 nan 0.000 0.576 342 L N 3.770 125.157 121.223 0.274 0.000 2.376 342 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 342 L C -1.008 175.970 176.870 0.181 0.000 0.987 342 L CA -0.430 54.549 54.840 0.232 0.000 0.828 342 L CB 1.427 43.620 42.059 0.224 0.000 1.249 342 L HN 0.711 nan 8.230 nan 0.000 0.409 343 E N 3.485 123.809 120.200 0.207 0.000 2.340 343 E HA 0.834 5.184 4.350 -0.000 0.000 0.273 343 E C -1.402 175.332 176.600 0.224 0.000 0.891 343 E CA -1.125 55.412 56.400 0.229 0.000 0.757 343 E CB 2.191 32.040 29.700 0.248 0.000 1.231 343 E HN 0.714 nan 8.360 nan 0.000 0.439 344 A N 2.027 124.896 122.820 0.082 0.000 2.343 344 A HA 0.496 4.816 4.320 -0.000 0.000 0.316 344 A C -1.830 175.574 177.584 -0.301 0.000 1.104 344 A CA -0.490 51.367 52.037 -0.300 0.000 0.768 344 A CB 0.629 19.207 19.000 -0.704 0.000 1.213 344 A HN 0.599 nan 8.150 nan 0.000 0.456 345 Y N 2.869 122.691 120.300 -0.797 0.000 2.341 345 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 345 Y C -0.194 175.262 175.900 -0.741 0.000 1.014 345 Y CA -1.145 56.236 58.100 -1.197 0.000 1.111 345 Y CB 1.312 38.743 38.460 -1.715 0.000 1.194 345 Y HN 0.653 nan 8.280 nan 0.000 0.462 346 N N 8.089 126.053 118.700 -1.227 0.000 2.527 346 N HA 0.318 5.058 4.740 -0.000 0.000 0.236 346 N C -2.352 172.388 175.510 -1.282 0.000 0.999 346 N CA -2.546 49.933 53.050 -0.952 0.000 0.935 346 N CB 1.664 39.826 38.487 -0.542 0.000 1.132 346 N HN 0.388 nan 8.380 nan 0.000 0.511 347 P HA -0.044 nan 4.420 nan 0.000 0.221 347 P C 0.936 178.045 177.300 -0.319 0.000 1.145 347 P CA 0.947 63.652 63.100 -0.659 0.000 0.795 347 P CB 0.456 31.873 31.700 -0.471 0.000 0.775 348 S N 0.227 115.760 115.700 -0.279 0.000 2.356 348 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 348 S C 1.334 175.853 174.600 -0.135 0.000 1.032 348 S CA 1.851 59.967 58.200 -0.140 0.000 1.005 348 S CB -0.783 62.354 63.200 -0.104 0.000 0.867 348 S HN 0.411 nan 8.310 nan 0.000 0.449 349 D N -1.201 119.079 120.400 -0.200 0.000 2.469 349 D HA 0.287 4.927 4.640 -0.000 0.000 0.213 349 D C 1.009 177.228 176.300 -0.136 0.000 1.135 349 D CA 0.531 54.449 54.000 -0.136 0.000 0.834 349 D CB -0.409 40.324 40.800 -0.112 0.000 1.009 349 D HN 0.327 nan 8.370 nan 0.000 0.507 350 G N 0.647 109.303 108.800 -0.241 0.000 2.153 350 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 350 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 350 G C 0.426 175.316 174.900 -0.016 0.000 0.994 350 G CA 0.788 45.844 45.100 -0.074 0.000 0.698 350 G HN 0.814 nan 8.290 nan 0.000 0.521 351 T N -2.747 111.673 114.554 -0.223 0.000 2.928 351 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 351 T C -0.259 174.337 174.700 -0.173 0.000 1.008 351 T CA -0.727 61.325 62.100 -0.081 0.000 1.057 351 T CB 1.875 70.700 68.868 -0.072 0.000 1.018 351 T HN 0.370 nan 8.240 nan 0.000 0.493 352 W N 1.439 122.775 121.300 0.059 0.000 2.573 352 W HA 0.649 5.309 4.660 0.000 0.000 0.326 352 W C -0.836 175.676 176.519 -0.012 0.000 1.049 352 W CA -1.034 56.341 57.345 0.050 0.000 1.220 352 W CB 1.877 31.369 29.460 0.053 0.000 1.373 352 W HN 0.620 nan 8.180 nan 0.000 0.507 353 L N 3.900 125.252 121.223 0.214 0.000 2.356 353 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 353 L C -0.365 176.583 176.870 0.129 0.000 0.996 353 L CA -1.112 53.797 54.840 0.114 0.000 0.822 353 L CB 1.367 43.444 42.059 0.030 0.000 1.256 353 L HN 0.447 nan 8.230 nan 0.000 0.413 354 R N 4.276 124.831 120.500 0.092 0.000 2.308 354 R HA 0.723 5.063 4.340 -0.000 0.000 0.305 354 R C -1.194 175.159 176.300 0.088 0.000 1.053 354 R CA -0.207 55.936 56.100 0.072 0.000 0.957 354 R CB 0.593 30.904 30.300 0.018 0.000 1.022 354 R HN 0.809 nan 8.270 nan 0.000 0.461 355 L N 2.227 123.515 121.223 0.108 0.000 2.267 355 L HA 0.656 4.996 4.340 -0.000 0.000 0.264 355 L C -0.067 176.904 176.870 0.167 0.000 1.021 355 L CA -1.666 53.255 54.840 0.135 0.000 0.861 355 L CB 1.236 43.359 42.059 0.107 0.000 1.443 355 L HN 0.730 nan 8.230 nan 0.000 0.475 356 A N 0.297 123.257 122.820 0.233 0.000 2.520 356 A HA 0.131 4.451 4.320 -0.000 0.000 0.245 356 A C -0.565 177.255 177.584 0.394 0.000 1.072 356 A CA -0.289 51.935 52.037 0.311 0.000 0.761 356 A CB -0.367 18.877 19.000 0.406 0.000 1.004 356 A HN 0.592 nan 8.150 nan 0.000 0.499 357 D N 1.483 122.045 120.400 0.270 0.000 2.399 357 D HA 0.237 4.877 4.640 -0.000 0.000 0.241 357 D C 0.538 176.828 176.300 -0.016 0.000 1.133 357 D CA 0.219 54.318 54.000 0.164 0.000 0.890 357 D CB 0.496 41.351 40.800 0.091 0.000 1.201 357 D HN 0.462 nan 8.370 nan 0.000 0.432 358 L N 1.605 122.646 121.223 -0.303 0.000 2.529 358 L HA -0.068 4.272 4.340 -0.000 0.000 0.287 358 L C 2.191 178.829 176.870 -0.387 0.000 1.241 358 L CA 0.274 54.670 54.840 -0.741 0.000 0.857 358 L CB 0.035 41.737 42.059 -0.596 0.000 1.113 358 L HN 0.534 nan 8.230 nan 0.000 0.504 359 Q N 3.422 122.999 119.800 -0.372 0.000 2.119 359 Q HA 0.054 4.394 4.340 -0.000 0.000 0.201 359 Q C 0.561 176.474 176.000 -0.145 0.000 0.972 359 Q CA 1.411 57.111 55.803 -0.171 0.000 0.847 359 Q CB -0.208 28.463 28.738 -0.111 0.000 0.903 359 Q HN 0.485 nan 8.270 nan 0.000 0.433 360 V N 1.608 121.413 119.914 -0.181 0.000 2.540 360 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 360 V C -2.638 173.358 176.094 -0.163 0.000 1.035 360 V CA -2.277 59.939 62.300 -0.139 0.000 0.873 360 V CB 1.939 33.696 31.823 -0.111 0.000 0.992 360 V HN 0.246 nan 8.190 nan 0.000 0.428 361 P HA 0.294 nan 4.420 nan 0.000 0.267 361 P C -0.615 176.613 177.300 -0.121 0.000 1.200 361 P CA -0.072 62.938 63.100 -0.151 0.000 0.772 361 P CB 0.441 32.055 31.700 -0.144 0.000 0.855 362 R N 0.871 121.304 120.500 -0.112 0.000 2.535 362 R HA 0.499 4.839 4.340 -0.000 0.000 0.274 362 R C -0.960 175.327 176.300 -0.022 0.000 1.090 362 R CA -0.532 55.529 56.100 -0.065 0.000 0.930 362 R CB 2.027 32.279 30.300 -0.079 0.000 1.223 362 R HN 0.618 nan 8.270 nan 0.000 0.441 363 S N -0.538 115.173 115.700 0.018 0.000 2.599 363 S HA 0.694 5.164 4.470 -0.000 0.000 0.287 363 S C 0.684 175.305 174.600 0.035 0.000 1.105 363 S CA -0.067 58.169 58.200 0.059 0.000 0.899 363 S CB 2.158 65.444 63.200 0.143 0.000 1.100 363 S HN 0.904 nan 8.310 nan 0.000 0.482 364 G N 0.407 109.234 108.800 0.045 0.000 2.155 364 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 364 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 364 G C -0.034 174.894 174.900 0.047 0.000 0.983 364 G CA 0.578 45.698 45.100 0.033 0.000 0.676 364 G HN 1.472 nan 8.290 nan 0.000 0.528 365 L N -1.839 119.419 121.223 0.058 0.000 2.468 365 L HA 0.912 5.252 4.340 -0.000 0.000 0.254 365 L C 0.403 177.336 176.870 0.104 0.000 1.171 365 L CA -0.491 54.393 54.840 0.072 0.000 0.809 365 L CB 1.273 43.371 42.059 0.065 0.000 1.155 365 L HN 0.691 nan 8.230 nan 0.000 0.473 366 A N 0.005 122.900 122.820 0.124 0.000 2.374 366 A HA 0.827 5.147 4.320 -0.000 0.000 0.317 366 A C -0.159 177.533 177.584 0.181 0.000 1.094 366 A CA -0.129 51.999 52.037 0.152 0.000 0.765 366 A CB 1.321 20.414 19.000 0.156 0.000 1.268 366 A HN 1.039 nan 8.150 nan 0.000 0.438 367 G N -0.912 108.005 108.800 0.194 0.000 2.432 367 G HA2 0.650 4.610 3.960 -0.000 0.000 0.331 367 G HA3 0.650 4.610 3.960 -0.000 0.000 0.331 367 G C -0.295 174.734 174.900 0.214 0.000 1.170 367 G CA 0.016 45.248 45.100 0.220 0.000 0.943 367 G HN 1.987 nan 8.290 nan 0.000 0.483 368 C N -1.410 118.031 119.300 0.235 0.000 3.321 368 C HA 0.821 5.281 4.460 -0.000 0.000 0.329 368 C C -0.942 174.192 174.990 0.240 0.000 1.394 368 C CA -0.909 58.237 59.018 0.214 0.000 1.291 368 C CB 1.148 29.005 27.740 0.194 0.000 1.606 368 C HN 0.691 nan 8.230 nan 0.000 0.463 369 V N 1.365 121.397 119.914 0.197 0.000 2.540 369 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 369 V C -0.605 175.603 176.094 0.190 0.000 1.035 369 V CA -0.248 62.165 62.300 0.189 0.000 0.873 369 V CB 1.694 33.578 31.823 0.102 0.000 0.992 369 V HN 0.902 nan 8.190 nan 0.000 0.428 370 V N 2.624 122.693 119.914 0.259 0.000 2.623 370 V HA 0.702 4.822 4.120 -0.000 0.000 0.304 370 V C 0.730 176.938 176.094 0.189 0.000 1.054 370 V CA -0.054 62.361 62.300 0.192 0.000 0.882 370 V CB 1.464 33.372 31.823 0.141 0.000 1.002 370 V HN 1.174 nan 8.190 nan 0.000 0.424 371 G N 3.029 111.893 108.800 0.107 0.000 2.356 371 G HA2 0.094 4.054 3.960 -0.000 0.000 0.296 371 G HA3 0.094 4.054 3.960 -0.000 0.000 0.296 371 G C 1.243 176.170 174.900 0.044 0.000 1.022 371 G CA 0.984 46.127 45.100 0.072 0.000 0.961 371 G HN 2.507 nan 8.290 nan 0.000 0.510 372 G N -2.223 106.595 108.800 0.029 0.000 2.184 372 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 372 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 372 G C 0.355 175.211 174.900 -0.072 0.000 0.975 372 G CA 0.741 45.830 45.100 -0.018 0.000 0.642 372 G HN 1.437 nan 8.290 nan 0.000 0.536 373 L N -0.093 121.101 121.223 -0.048 0.000 2.334 373 L HA 0.777 5.117 4.340 -0.000 0.000 0.276 373 L C 0.154 176.931 176.870 -0.155 0.000 1.014 373 L CA -1.341 53.387 54.840 -0.186 0.000 0.815 373 L CB 1.764 43.658 42.059 -0.275 0.000 1.268 373 L HN 0.096 nan 8.230 nan 0.000 0.428 374 L N 2.383 123.446 121.223 -0.266 0.000 2.292 374 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 374 L C -1.222 175.534 176.870 -0.190 0.000 1.065 374 L CA 0.287 55.042 54.840 -0.141 0.000 0.806 374 L CB 0.553 42.496 42.059 -0.194 0.000 1.175 374 L HN 0.259 nan 8.230 nan 0.000 0.431 375 Y N 3.684 124.046 120.300 0.102 0.000 2.393 375 Y HA 0.732 5.282 4.550 -0.000 0.000 0.341 375 Y C 0.177 176.213 175.900 0.226 0.000 0.988 375 Y CA -0.646 57.553 58.100 0.165 0.000 1.078 375 Y CB 1.986 40.505 38.460 0.098 0.000 1.203 375 Y HN 0.727 nan 8.280 nan 0.000 0.453 376 A N 3.004 126.077 122.820 0.422 0.000 2.287 376 A HA 0.789 5.109 4.320 -0.000 0.000 0.317 376 A C -1.435 176.279 177.584 0.218 0.000 1.220 376 A CA -0.634 51.581 52.037 0.298 0.000 0.835 376 A CB 0.388 19.535 19.000 0.245 0.000 1.180 376 A HN 0.508 nan 8.150 nan 0.000 0.500 377 V N 2.541 122.563 119.914 0.178 0.000 2.531 377 V HA 0.774 4.894 4.120 -0.000 0.000 0.301 377 V C 0.952 177.093 176.094 0.079 0.000 1.034 377 V CA 0.326 62.713 62.300 0.146 0.000 0.865 377 V CB 0.432 32.369 31.823 0.190 0.000 0.995 377 V HN 2.115 nan 8.190 nan 0.000 0.424 378 G N 3.494 112.309 108.800 0.025 0.000 2.552 378 G HA2 0.303 4.263 3.960 -0.000 0.000 0.265 378 G HA3 0.303 4.263 3.960 -0.000 0.000 0.265 378 G C 0.713 175.614 174.900 0.001 0.000 1.234 378 G CA 0.209 45.304 45.100 -0.009 0.000 0.944 378 G HN 2.585 nan 8.290 nan 0.000 0.568 379 G N -0.738 108.064 108.800 0.004 0.000 2.484 379 G HA2 0.369 4.329 3.960 -0.000 0.000 0.225 379 G HA3 0.369 4.329 3.960 -0.000 0.000 0.225 379 G C 0.003 174.896 174.900 -0.012 0.000 1.250 379 G CA 1.533 46.635 45.100 0.003 0.000 0.926 379 G HN 2.611 nan 8.290 nan 0.000 0.581 380 R N -0.348 120.143 120.500 -0.014 0.000 2.690 380 R HA 0.540 4.880 4.340 -0.000 0.000 0.269 380 R C -1.952 174.339 176.300 -0.015 0.000 1.037 380 R CA -0.525 55.565 56.100 -0.017 0.000 0.877 380 R CB 1.125 31.411 30.300 -0.023 0.000 1.255 380 R HN 0.820 nan 8.270 nan 0.000 0.467 381 N N 1.934 120.623 118.700 -0.018 0.000 2.511 381 N HA 0.235 4.975 4.740 -0.000 0.000 0.249 381 N C -1.721 173.787 175.510 -0.003 0.000 0.971 381 N CA -0.519 52.520 53.050 -0.018 0.000 0.938 381 N CB 1.252 39.716 38.487 -0.039 0.000 1.131 381 N HN 0.598 nan 8.380 nan 0.000 0.505 382 N N 1.903 120.624 118.700 0.036 0.000 2.443 382 N HA 0.535 5.275 4.740 -0.000 0.000 0.269 382 N C -1.530 174.023 175.510 0.072 0.000 0.985 382 N CA -0.162 52.923 53.050 0.058 0.000 0.921 382 N CB 0.784 39.313 38.487 0.071 0.000 1.195 382 N HN 0.584 nan 8.380 nan 0.000 0.492 383 S N 2.390 118.094 115.700 0.006 0.000 2.636 383 S HA 0.490 4.960 4.470 -0.000 0.000 0.266 383 S C -2.525 172.049 174.600 -0.043 0.000 1.147 383 S CA -0.873 57.302 58.200 -0.042 0.000 0.815 383 S CB 1.052 64.206 63.200 -0.078 0.000 1.119 383 S HN 0.211 nan 8.310 nan 0.000 0.470 384 P HA 0.068 nan 4.420 nan 0.000 0.226 384 P C 0.224 177.498 177.300 -0.043 0.000 1.146 384 P CA 1.069 64.138 63.100 -0.051 0.000 0.773 384 P CB -0.097 31.567 31.700 -0.061 0.000 0.772 385 D N -0.753 119.621 120.400 -0.044 0.000 2.325 385 D HA 0.273 4.913 4.640 -0.000 0.000 0.225 385 D C 0.780 177.061 176.300 -0.031 0.000 1.096 385 D CA 0.310 54.288 54.000 -0.037 0.000 0.844 385 D CB -0.195 40.580 40.800 -0.041 0.000 0.925 385 D HN 0.068 nan 8.370 nan 0.000 0.513 386 G N 0.390 109.172 108.800 -0.029 0.000 2.440 386 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.684 386 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.684 386 G C -1.094 173.794 174.900 -0.021 0.000 1.309 386 G CA -0.961 44.124 45.100 -0.024 0.000 0.931 386 G HN 0.173 nan 8.290 nan 0.000 0.612 387 N N 0.345 119.033 118.700 -0.020 0.000 2.524 387 N HA 0.657 5.397 4.740 -0.000 0.000 0.261 387 N C -0.208 175.294 175.510 -0.015 0.000 0.998 387 N CA 0.275 53.313 53.050 -0.021 0.000 0.915 387 N CB 1.323 39.792 38.487 -0.030 0.000 1.187 387 N HN 1.133 nan 8.380 nan 0.000 0.507 388 T N -0.023 114.525 114.554 -0.010 0.000 2.879 388 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 388 T C -0.576 174.128 174.700 0.006 0.000 0.993 388 T CA -0.957 61.145 62.100 0.004 0.000 0.975 388 T CB 1.319 70.186 68.868 -0.001 0.000 0.981 388 T HN 0.135 nan 8.240 nan 0.000 0.439 389 D N 2.022 122.443 120.400 0.035 0.000 2.339 389 D HA 0.370 5.010 4.640 -0.000 0.000 0.245 389 D C -0.161 176.128 176.300 -0.018 0.000 1.115 389 D CA -0.042 53.973 54.000 0.024 0.000 0.917 389 D CB 1.648 42.500 40.800 0.088 0.000 1.192 389 D HN 0.566 nan 8.370 nan 0.000 0.428 390 S N -0.594 115.082 115.700 -0.040 0.000 2.472 390 S HA 0.283 4.753 4.470 -0.000 0.000 0.303 390 S C 0.571 175.112 174.600 -0.098 0.000 1.099 390 S CA -0.714 57.447 58.200 -0.065 0.000 1.077 390 S CB 0.783 63.953 63.200 -0.050 0.000 1.031 390 S HN 0.362 nan 8.310 nan 0.000 0.487 391 S N 3.148 118.771 115.700 -0.128 0.000 2.572 391 S HA 0.469 4.939 4.470 -0.000 0.000 0.228 391 S C 0.586 175.100 174.600 -0.145 0.000 0.963 391 S CA -0.240 57.853 58.200 -0.178 0.000 0.939 391 S CB -0.007 63.063 63.200 -0.216 0.000 0.804 391 S HN 0.877 nan 8.310 nan 0.000 0.480 392 A N 1.504 124.277 122.820 -0.078 0.000 2.371 392 A HA 0.677 4.997 4.320 -0.000 0.000 0.257 392 A C -0.466 177.133 177.584 0.026 0.000 1.089 392 A CA -0.454 51.568 52.037 -0.024 0.000 0.794 392 A CB 0.300 19.286 19.000 -0.024 0.000 1.029 392 A HN 0.624 nan 8.150 nan 0.000 0.488 393 L N 2.155 123.433 121.223 0.092 0.000 2.349 393 L HA 0.568 4.909 4.340 -0.000 0.000 0.278 393 L C -1.313 175.652 176.870 0.159 0.000 0.996 393 L CA -0.103 54.830 54.840 0.156 0.000 0.825 393 L CB 1.725 43.896 42.059 0.188 0.000 1.243 393 L HN 0.707 nan 8.230 nan 0.000 0.412 394 D N 3.775 124.301 120.400 0.211 0.000 2.575 394 D HA 0.538 5.178 4.640 -0.000 0.000 0.236 394 D C -1.221 175.314 176.300 0.391 0.000 1.075 394 D CA -0.151 54.015 54.000 0.275 0.000 0.860 394 D CB 2.302 43.210 40.800 0.180 0.000 1.475 394 D HN 0.714 nan 8.370 nan 0.000 0.474 395 C N 1.060 120.534 119.300 0.289 0.000 2.441 395 C HA 0.715 5.175 4.460 -0.000 0.000 0.318 395 C C -0.949 173.932 174.990 -0.182 0.000 1.222 395 C CA -0.863 58.071 59.018 -0.140 0.000 1.474 395 C CB -0.087 27.331 27.740 -0.538 0.000 2.125 395 C HN 0.635 nan 8.230 nan 0.000 0.479 396 Y N 4.107 123.970 120.300 -0.728 0.000 2.335 396 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 396 Y C -0.279 175.243 175.900 -0.630 0.000 0.977 396 Y CA -0.415 57.066 58.100 -1.031 0.000 1.114 396 Y CB 0.962 38.348 38.460 -1.789 0.000 1.182 396 Y HN 0.891 nan 8.280 nan 0.000 0.463 397 N N 8.167 126.237 118.700 -1.050 0.000 2.457 397 N HA 0.320 5.060 4.740 -0.000 0.000 0.250 397 N C -2.285 172.606 175.510 -1.031 0.000 0.982 397 N CA -2.599 49.981 53.050 -0.784 0.000 0.941 397 N CB 1.788 39.995 38.487 -0.468 0.000 1.120 397 N HN 0.406 nan 8.380 nan 0.000 0.505 398 P HA -0.094 nan 4.420 nan 0.000 0.219 398 P C 1.510 178.676 177.300 -0.223 0.000 1.146 398 P CA 1.073 63.959 63.100 -0.356 0.000 0.808 398 P CB 0.273 31.934 31.700 -0.064 0.000 0.779 399 M N -1.153 118.312 119.600 -0.224 0.000 2.319 399 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 399 M C 1.664 177.878 176.300 -0.144 0.000 1.068 399 M CA 1.963 57.180 55.300 -0.138 0.000 1.118 399 M CB -1.686 30.846 32.600 -0.113 0.000 1.395 399 M HN 0.107 nan 8.290 nan 0.000 0.435 400 T N -4.291 110.128 114.554 -0.224 0.000 3.001 400 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 400 T C 0.801 175.402 174.700 -0.166 0.000 1.040 400 T CA 0.291 62.288 62.100 -0.171 0.000 0.985 400 T CB -0.161 68.606 68.868 -0.168 0.000 1.011 400 T HN 0.298 nan 8.240 nan 0.000 0.509 401 N N 1.482 120.014 118.700 -0.280 0.000 2.735 401 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 401 N C -0.859 174.627 175.510 -0.041 0.000 1.083 401 N CA 0.682 53.665 53.050 -0.111 0.000 0.703 401 N CB -1.499 37.048 38.487 0.099 0.000 1.005 401 N HN 0.795 nan 8.380 nan 0.000 0.550 402 Q N -0.603 119.032 119.800 -0.275 0.000 2.375 402 Q HA 0.436 4.776 4.340 -0.000 0.000 0.271 402 Q C -0.829 175.093 176.000 -0.131 0.000 1.074 402 Q CA -0.704 55.054 55.803 -0.074 0.000 0.808 402 Q CB 1.078 29.789 28.738 -0.045 0.000 1.327 402 Q HN 0.304 nan 8.270 nan 0.000 0.441 403 W N 0.896 122.272 121.300 0.127 0.000 2.376 403 W HA 0.439 5.099 4.660 -0.000 0.000 0.322 403 W C -0.089 176.452 176.519 0.037 0.000 1.160 403 W CA -0.134 57.278 57.345 0.111 0.000 1.218 403 W CB 1.592 31.129 29.460 0.128 0.000 1.205 403 W HN 0.370 nan 8.180 nan 0.000 0.559 404 S N 3.537 119.403 115.700 0.278 0.000 2.557 404 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 404 S C -2.583 172.127 174.600 0.183 0.000 1.116 404 S CA -1.339 56.961 58.200 0.167 0.000 0.992 404 S CB 1.701 64.947 63.200 0.076 0.000 1.028 404 S HN 0.094 nan 8.310 nan 0.000 0.484 405 P HA 0.373 nan 4.420 nan 0.000 0.271 405 P C -0.742 176.638 177.300 0.133 0.000 1.218 405 P CA -0.311 62.864 63.100 0.126 0.000 0.780 405 P CB 0.332 32.086 31.700 0.090 0.000 0.901 406 C N 1.158 120.546 119.300 0.146 0.000 2.871 406 C HA 0.781 5.241 4.460 -0.000 0.000 0.351 406 C C 0.588 175.689 174.990 0.185 0.000 1.338 406 C CA -0.542 58.579 59.018 0.172 0.000 1.686 406 C CB 1.357 29.185 27.740 0.147 0.000 2.135 406 C HN 0.623 nan 8.230 nan 0.000 0.476 407 A N 2.883 125.857 122.820 0.257 0.000 2.511 407 A HA 0.469 4.789 4.320 -0.000 0.000 0.242 407 A C -2.160 175.651 177.584 0.378 0.000 1.069 407 A CA -0.221 51.999 52.037 0.304 0.000 0.763 407 A CB -0.548 18.681 19.000 0.382 0.000 1.001 407 A HN 0.690 nan 8.150 nan 0.000 0.498 408 P HA 0.235 nan 4.420 nan 0.000 0.276 408 P C -0.146 177.034 177.300 -0.200 0.000 1.244 408 P CA -0.264 62.860 63.100 0.041 0.000 0.801 408 P CB 0.599 32.285 31.700 -0.023 0.000 1.006 409 M N 0.930 120.158 119.600 -0.621 0.000 2.167 409 M HA 0.007 4.487 4.480 -0.000 0.000 0.300 409 M C 1.989 177.995 176.300 -0.490 0.000 1.171 409 M CA 0.149 54.833 55.300 -1.025 0.000 1.171 409 M CB 0.013 31.989 32.600 -1.040 0.000 1.396 409 M HN 0.420 nan 8.290 nan 0.000 0.466 410 S N -0.256 115.196 115.700 -0.413 0.000 2.419 410 S HA 0.021 4.491 4.470 -0.000 0.000 0.233 410 S C 0.479 174.934 174.600 -0.241 0.000 1.016 410 S CA 0.367 58.426 58.200 -0.235 0.000 0.974 410 S CB -0.110 62.986 63.200 -0.172 0.000 0.786 410 S HN 0.582 nan 8.310 nan 0.000 0.492 411 V N 1.451 121.175 119.914 -0.316 0.000 3.087 411 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 411 V C -2.938 172.977 176.094 -0.299 0.000 1.187 411 V CA -2.442 59.674 62.300 -0.308 0.000 0.999 411 V CB 2.226 33.840 31.823 -0.347 0.000 1.049 411 V HN 0.046 nan 8.190 nan 0.000 0.431 412 P HA 0.387 nan 4.420 nan 0.000 0.268 412 P C -1.371 175.933 177.300 0.007 0.000 1.205 412 P CA -0.019 62.949 63.100 -0.219 0.000 0.771 412 P CB 0.241 31.729 31.700 -0.354 0.000 0.858 413 R N 1.721 122.219 120.500 -0.003 0.000 2.680 413 R HA 0.277 4.617 4.340 -0.000 0.000 0.278 413 R C -0.557 175.754 176.300 0.019 0.000 1.582 413 R CA -0.661 55.479 56.100 0.066 0.000 1.177 413 R CB 0.640 30.967 30.300 0.045 0.000 1.232 413 R HN 0.391 nan 8.270 nan 0.000 0.528 414 N N 1.223 119.924 118.700 0.002 0.000 2.525 414 N HA 0.098 4.838 4.740 -0.000 0.000 0.271 414 N C -0.174 175.334 175.510 -0.004 0.000 1.194 414 N CA 0.016 53.060 53.050 -0.011 0.000 0.964 414 N CB 0.571 39.038 38.487 -0.033 0.000 1.126 414 N HN 0.445 nan 8.380 nan 0.000 0.452 415 R N 0.134 120.641 120.500 0.012 0.000 3.336 415 R HA -0.189 4.151 4.340 -0.000 0.000 0.260 415 R C -0.240 176.092 176.300 0.054 0.000 1.032 415 R CA 0.271 56.390 56.100 0.032 0.000 0.693 415 R CB -1.934 28.377 30.300 0.019 0.000 1.134 415 R HN 0.606 nan 8.270 nan 0.000 0.433 416 I N -0.103 120.505 120.570 0.063 0.000 2.764 416 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 416 I C 0.919 177.100 176.117 0.107 0.000 1.045 416 I CA 0.171 61.520 61.300 0.082 0.000 1.340 416 I CB 0.912 38.956 38.000 0.073 0.000 1.436 416 I HN 0.258 nan 8.210 nan 0.000 0.567 417 G N 5.286 114.160 108.800 0.123 0.000 2.452 417 G HA2 0.608 4.568 3.960 -0.000 0.000 0.324 417 G HA3 0.608 4.568 3.960 -0.000 0.000 0.324 417 G C -1.533 173.473 174.900 0.176 0.000 1.214 417 G CA -0.349 44.842 45.100 0.151 0.000 0.947 417 G HN 0.487 nan 8.290 nan 0.000 0.478 418 V N 0.152 120.181 119.914 0.191 0.000 2.962 418 V HA 0.965 5.085 4.120 -0.000 0.000 0.313 418 V C 0.447 176.672 176.094 0.219 0.000 1.099 418 V CA -0.116 62.315 62.300 0.219 0.000 0.971 418 V CB 2.244 34.194 31.823 0.211 0.000 1.028 418 V HN 1.209 nan 8.190 nan 0.000 0.430 419 G N 1.422 110.370 108.800 0.246 0.000 2.704 419 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 419 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 419 G C -1.991 173.066 174.900 0.261 0.000 1.421 419 G CA -0.499 44.731 45.100 0.218 0.000 0.870 419 G HN 0.546 nan 8.290 nan 0.000 0.492 420 V N 1.359 121.395 119.914 0.204 0.000 2.417 420 V HA 0.588 4.708 4.120 -0.000 0.000 0.291 420 V C -0.290 175.904 176.094 0.167 0.000 1.024 420 V CA -0.492 61.933 62.300 0.209 0.000 0.861 420 V CB 1.197 33.104 31.823 0.139 0.000 0.985 420 V HN 0.593 nan 8.190 nan 0.000 0.436 421 I N 3.333 124.041 120.570 0.229 0.000 2.498 421 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 421 I C -0.401 175.735 176.117 0.032 0.000 1.032 421 I CA -0.710 60.655 61.300 0.109 0.000 1.073 421 I CB 1.984 40.013 38.000 0.049 0.000 1.251 421 I HN 0.529 nan 8.210 nan 0.000 0.426 422 D N 4.880 125.242 120.400 -0.062 0.000 2.708 422 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 422 D C 1.144 177.264 176.300 -0.301 0.000 1.146 422 D CA 1.762 55.650 54.000 -0.188 0.000 0.662 422 D CB -1.057 39.583 40.800 -0.267 0.000 1.059 422 D HN 1.187 nan 8.370 nan 0.000 0.428 423 G N -0.619 108.130 108.800 -0.085 0.000 2.155 423 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 423 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 423 G C 0.048 175.086 174.900 0.231 0.000 0.983 423 G CA 0.660 45.781 45.100 0.034 0.000 0.676 423 G HN 0.658 nan 8.290 nan 0.000 0.528 424 H N -0.648 118.405 119.070 -0.029 0.000 2.529 424 H HA 0.657 5.213 4.556 0.000 0.000 0.348 424 H C 0.528 175.810 175.328 -0.078 0.000 1.152 424 H CA -1.392 54.576 56.048 -0.133 0.000 1.202 424 H CB 1.064 30.709 29.762 -0.196 0.000 1.562 424 H HN 0.209 nan 8.280 nan 0.000 0.515 425 I N 2.846 123.380 120.570 -0.059 0.000 2.331 425 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 425 I C -0.543 175.563 176.117 -0.018 0.000 0.998 425 I CA -0.537 60.762 61.300 -0.001 0.000 1.267 425 I CB 0.436 38.366 38.000 -0.116 0.000 1.386 425 I HN 0.342 nan 8.210 nan 0.000 0.476 426 Y N 4.750 125.152 120.300 0.169 0.000 2.335 426 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 426 Y C 0.480 176.528 175.900 0.246 0.000 0.987 426 Y CA -0.672 57.555 58.100 0.212 0.000 1.140 426 Y CB 1.579 40.123 38.460 0.139 0.000 1.173 426 Y HN 0.581 nan 8.280 nan 0.000 0.486 427 A N 3.781 126.843 122.820 0.403 0.000 2.260 427 A HA 0.742 5.062 4.320 -0.000 0.000 0.314 427 A C -1.125 176.567 177.584 0.180 0.000 1.257 427 A CA -0.593 51.597 52.037 0.255 0.000 0.871 427 A CB 0.372 19.437 19.000 0.109 0.000 1.166 427 A HN 0.534 nan 8.150 nan 0.000 0.522 428 V N 3.109 123.118 119.914 0.159 0.000 2.483 428 V HA 0.699 4.819 4.120 -0.000 0.000 0.297 428 V C 0.947 177.093 176.094 0.087 0.000 1.027 428 V CA 0.583 62.962 62.300 0.131 0.000 0.855 428 V CB 0.568 32.499 31.823 0.181 0.000 0.995 428 V HN 2.019 nan 8.190 nan 0.000 0.424 429 G N 3.986 112.823 108.800 0.061 0.000 2.547 429 G HA2 0.318 4.278 3.960 -0.000 0.000 0.271 429 G HA3 0.318 4.278 3.960 -0.000 0.000 0.271 429 G C 0.645 175.632 174.900 0.145 0.000 1.209 429 G CA 0.026 45.179 45.100 0.088 0.000 0.959 429 G HN 2.574 nan 8.290 nan 0.000 0.563 430 G N -2.425 106.425 108.800 0.083 0.000 2.728 430 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 430 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 430 G C 0.110 174.933 174.900 -0.129 0.000 1.342 430 G CA 0.917 46.039 45.100 0.037 0.000 0.866 430 G HN 2.867 nan 8.290 nan 0.000 0.534 431 S N -1.209 114.370 115.700 -0.201 0.000 2.568 431 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 431 S C -0.743 173.728 174.600 -0.214 0.000 1.089 431 S CA -0.041 57.909 58.200 -0.417 0.000 0.945 431 S CB 2.201 65.148 63.200 -0.422 0.000 1.077 431 S HN 1.570 nan 8.310 nan 0.000 0.485 432 H N 0.512 119.359 119.070 -0.371 0.000 2.970 432 H HA 0.482 5.038 4.556 -0.000 0.000 0.315 432 H C 0.968 176.213 175.328 -0.137 0.000 0.992 432 H CA -0.022 55.942 56.048 -0.140 0.000 1.363 432 H CB 0.456 30.229 29.762 0.019 0.000 1.532 432 H HN 1.256 nan 8.280 nan 0.000 0.514 433 G N 2.470 111.136 108.800 -0.223 0.000 2.622 433 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.307 433 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.307 433 G C 1.369 176.155 174.900 -0.190 0.000 1.226 433 G CA 0.754 45.714 45.100 -0.234 0.000 0.997 433 G HN 0.997 nan 8.290 nan 0.000 0.551 434 C N 0.515 119.729 119.300 -0.143 0.000 2.626 434 C HA 0.713 5.173 4.460 -0.000 0.000 0.266 434 C C 1.458 176.445 174.990 -0.005 0.000 1.317 434 C CA -0.558 58.436 59.018 -0.039 0.000 1.716 434 C CB -1.725 26.025 27.740 0.016 0.000 1.819 434 C HN 0.486 nan 8.230 nan 0.000 0.578 435 I N 2.582 123.072 120.570 -0.134 0.000 2.416 435 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 435 I C 0.176 176.106 176.117 -0.311 0.000 1.051 435 I CA 0.361 61.599 61.300 -0.104 0.000 1.375 435 I CB 0.299 38.259 38.000 -0.067 0.000 1.407 435 I HN 0.370 nan 8.210 nan 0.000 0.516 436 H N 5.982 124.932 119.070 -0.199 0.000 2.623 436 H HA 0.275 4.831 4.556 -0.000 0.000 0.299 436 H C -0.471 174.767 175.328 -0.150 0.000 1.052 436 H CA -0.819 55.106 56.048 -0.205 0.000 1.231 436 H CB 0.570 30.243 29.762 -0.148 0.000 1.389 436 H HN 0.474 nan 8.280 nan 0.000 0.469 437 H N 2.455 121.538 119.070 0.021 0.000 2.764 437 H HA -0.048 4.508 4.556 -0.000 0.000 0.341 437 H C 1.120 176.426 175.328 -0.036 0.000 1.072 437 H CA -0.147 55.895 56.048 -0.010 0.000 1.444 437 H CB 0.808 30.553 29.762 -0.027 0.000 1.458 437 H HN 0.718 nan 8.280 nan 0.000 0.572 438 N N 0.219 118.961 118.700 0.070 0.000 2.280 438 N HA -0.079 4.661 4.740 -0.000 0.000 0.192 438 N C 0.093 175.559 175.510 -0.073 0.000 1.109 438 N CA -0.254 52.766 53.050 -0.050 0.000 0.855 438 N CB 0.074 38.505 38.487 -0.093 0.000 0.974 438 N HN 0.374 nan 8.380 nan 0.000 0.482 439 S N -0.230 115.460 115.700 -0.018 0.000 2.593 439 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 439 S C 0.031 174.610 174.600 -0.035 0.000 1.334 439 S CA -0.636 57.536 58.200 -0.047 0.000 1.015 439 S CB 1.231 64.371 63.200 -0.100 0.000 0.912 439 S HN -0.021 nan 8.310 nan 0.000 0.541 440 V N 2.377 122.302 119.914 0.018 0.000 2.808 440 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 440 V C -0.511 175.649 176.094 0.110 0.000 1.099 440 V CA -0.741 61.612 62.300 0.090 0.000 0.920 440 V CB 1.666 33.596 31.823 0.180 0.000 1.014 440 V HN 1.105 nan 8.190 nan 0.000 0.425 441 E N 3.677 123.961 120.200 0.141 0.000 2.393 441 E HA 0.740 5.090 4.350 -0.000 0.000 0.273 441 E C -1.122 175.674 176.600 0.327 0.000 0.918 441 E CA -1.226 55.296 56.400 0.204 0.000 0.773 441 E CB 3.166 32.948 29.700 0.136 0.000 1.275 441 E HN 0.522 nan 8.360 nan 0.000 0.451 442 R N 1.634 122.269 120.500 0.225 0.000 2.480 442 R HA 0.282 4.622 4.340 -0.000 0.000 0.306 442 R C -1.861 174.302 176.300 -0.228 0.000 0.958 442 R CA -0.744 55.249 56.100 -0.179 0.000 0.861 442 R CB 1.318 31.357 30.300 -0.435 0.000 1.171 442 R HN 0.696 nan 8.270 nan 0.000 0.445 443 Y N 2.543 122.358 120.300 -0.809 0.000 2.328 443 Y HA 0.239 4.789 4.550 -0.000 0.000 0.337 443 Y C -0.777 174.640 175.900 -0.804 0.000 1.008 443 Y CA -0.621 56.755 58.100 -1.207 0.000 1.129 443 Y CB 1.444 38.745 38.460 -1.932 0.000 1.185 443 Y HN 0.602 nan 8.280 nan 0.000 0.476 444 E N 8.461 127.895 120.200 -1.277 0.000 2.063 444 E HA 0.290 4.640 4.350 -0.000 0.000 0.265 444 E C -2.209 173.689 176.600 -1.170 0.000 0.919 444 E CA -2.348 53.368 56.400 -1.140 0.000 0.756 444 E CB 1.310 30.477 29.700 -0.888 0.000 1.120 444 E HN 0.513 nan 8.360 nan 0.000 0.414 445 P HA -0.203 nan 4.420 nan 0.000 0.216 445 P C 1.112 178.250 177.300 -0.270 0.000 1.150 445 P CA 1.810 64.651 63.100 -0.433 0.000 0.843 445 P CB 0.265 31.929 31.700 -0.060 0.000 0.787 446 E N 0.443 120.499 120.200 -0.240 0.000 2.153 446 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 446 E C 1.945 178.448 176.600 -0.162 0.000 0.988 446 E CA 1.283 57.595 56.400 -0.147 0.000 0.811 446 E CB -1.089 28.546 29.700 -0.109 0.000 0.746 446 E HN 0.352 nan 8.360 nan 0.000 0.466 447 R N -0.985 119.362 120.500 -0.256 0.000 2.397 447 R HA 0.128 4.468 4.340 -0.000 0.000 0.241 447 R C 0.138 176.309 176.300 -0.216 0.000 0.914 447 R CA 0.469 56.443 56.100 -0.209 0.000 1.071 447 R CB 0.317 30.490 30.300 -0.213 0.000 1.116 447 R HN 0.388 nan 8.270 nan 0.000 0.524 448 D N 2.430 122.635 120.400 -0.324 0.000 2.735 448 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 448 D C -0.881 175.340 176.300 -0.132 0.000 1.175 448 D CA 1.100 54.984 54.000 -0.193 0.000 0.683 448 D CB -0.646 40.185 40.800 0.052 0.000 1.008 448 D HN 0.409 nan 8.370 nan 0.000 0.416 449 E N 0.065 120.018 120.200 -0.413 0.000 2.292 449 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 449 E C -0.985 175.460 176.600 -0.258 0.000 0.881 449 E CA -0.923 55.361 56.400 -0.194 0.000 0.754 449 E CB 0.861 30.442 29.700 -0.199 0.000 1.201 449 E HN 0.208 nan 8.360 nan 0.000 0.425 450 W N 0.749 122.069 121.300 0.033 0.000 2.496 450 W HA 0.607 5.267 4.660 -0.000 0.000 0.327 450 W C 0.375 176.878 176.519 -0.027 0.000 1.086 450 W CA 0.011 57.372 57.345 0.027 0.000 1.222 450 W CB 1.331 30.826 29.460 0.058 0.000 1.304 450 W HN 0.662 nan 8.180 nan 0.000 0.547 451 H N 1.852 121.051 119.070 0.215 0.000 2.759 451 H HA 0.620 5.176 4.556 -0.000 0.000 0.354 451 H C -1.242 174.167 175.328 0.135 0.000 1.074 451 H CA -1.460 54.661 56.048 0.121 0.000 1.226 451 H CB 1.468 31.257 29.762 0.045 0.000 1.648 451 H HN 0.591 nan 8.280 nan 0.000 0.529 452 L N 3.428 124.714 121.223 0.105 0.000 2.453 452 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 452 L C 0.946 177.888 176.870 0.120 0.000 1.182 452 L CA 0.606 55.503 54.840 0.095 0.000 0.858 452 L CB 0.727 42.822 42.059 0.060 0.000 1.120 452 L HN 0.907 nan 8.230 nan 0.000 0.474 453 V N 2.035 122.040 119.914 0.152 0.000 3.285 453 V HA 0.873 4.993 4.120 -0.000 0.000 0.302 453 V C 0.238 176.462 176.094 0.217 0.000 1.247 453 V CA -0.665 61.760 62.300 0.207 0.000 1.035 453 V CB 0.871 32.868 31.823 0.289 0.000 1.223 453 V HN 0.960 nan 8.190 nan 0.000 0.475 454 A N 2.153 125.157 122.820 0.306 0.000 2.488 454 A HA 0.602 4.922 4.320 -0.000 0.000 0.249 454 A C -2.003 175.804 177.584 0.372 0.000 1.083 454 A CA -0.951 51.291 52.037 0.341 0.000 0.768 454 A CB -0.835 18.432 19.000 0.445 0.000 1.017 454 A HN 0.815 nan 8.150 nan 0.000 0.496 455 P HA 0.158 nan 4.420 nan 0.000 0.274 455 P C -0.058 177.085 177.300 -0.262 0.000 1.237 455 P CA -0.159 62.946 63.100 0.009 0.000 0.793 455 P CB 0.505 32.198 31.700 -0.011 0.000 0.977 456 M N 1.393 120.577 119.600 -0.693 0.000 2.240 456 M HA 0.020 4.500 4.480 -0.000 0.000 0.317 456 M C 1.764 177.800 176.300 -0.440 0.000 1.087 456 M CA 0.217 54.863 55.300 -1.090 0.000 1.176 456 M CB -0.020 31.989 32.600 -0.984 0.000 1.439 456 M HN 0.272 nan 8.290 nan 0.000 0.452 457 L N 0.199 121.235 121.223 -0.312 0.000 2.201 457 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 457 L C 0.591 177.391 176.870 -0.117 0.000 1.105 457 L CA 0.819 55.592 54.840 -0.112 0.000 0.775 457 L CB -0.612 41.438 42.059 -0.014 0.000 0.913 457 L HN 0.697 nan 8.230 nan 0.000 0.440 458 T N -0.231 114.223 114.554 -0.167 0.000 2.861 458 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 458 T C -0.171 174.444 174.700 -0.141 0.000 1.003 458 T CA -0.728 61.295 62.100 -0.129 0.000 0.977 458 T CB 1.956 70.762 68.868 -0.103 0.000 0.996 458 T HN 0.028 nan 8.240 nan 0.000 0.448 459 R N 2.149 122.586 120.500 -0.106 0.000 2.489 459 R HA 0.424 4.764 4.340 -0.000 0.000 0.287 459 R C -0.012 176.252 176.300 -0.059 0.000 1.053 459 R CA 0.023 56.081 56.100 -0.070 0.000 1.036 459 R CB 0.467 30.735 30.300 -0.054 0.000 0.966 459 R HN 0.422 nan 8.270 nan 0.000 0.432 460 R N 3.499 123.988 120.500 -0.019 0.000 2.510 460 R HA 0.337 4.677 4.340 -0.000 0.000 0.294 460 R C -0.566 175.774 176.300 0.067 0.000 1.056 460 R CA -0.551 55.561 56.100 0.020 0.000 0.918 460 R CB 1.366 31.663 30.300 -0.004 0.000 1.187 460 R HN 0.620 nan 8.270 nan 0.000 0.437 461 I N -1.618 119.031 120.570 0.132 0.000 2.648 461 I HA 0.762 4.932 4.170 -0.000 0.000 0.304 461 I C 0.823 177.031 176.117 0.152 0.000 1.009 461 I CA -0.265 61.108 61.300 0.121 0.000 1.114 461 I CB 2.133 40.192 38.000 0.099 0.000 1.293 461 I HN 0.698 nan 8.210 nan 0.000 0.449 462 G N 3.647 112.511 108.800 0.108 0.000 2.249 462 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.273 462 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.273 462 G C -0.140 174.828 174.900 0.112 0.000 1.036 462 G CA 0.369 45.533 45.100 0.107 0.000 0.824 462 G HN 0.889 nan 8.290 nan 0.000 0.504 463 V N -0.008 119.969 119.914 0.105 0.000 2.785 463 V HA 0.830 4.950 4.120 -0.000 0.000 0.300 463 V C 0.963 177.131 176.094 0.123 0.000 1.062 463 V CA 0.479 62.843 62.300 0.106 0.000 1.029 463 V CB 1.693 33.571 31.823 0.091 0.000 1.024 463 V HN 1.054 nan 8.190 nan 0.000 0.477 464 G N 4.261 113.144 108.800 0.138 0.000 2.452 464 G HA2 0.632 4.592 3.960 -0.000 0.000 0.324 464 G HA3 0.632 4.592 3.960 -0.000 0.000 0.324 464 G C -1.517 173.498 174.900 0.193 0.000 1.214 464 G CA -0.464 44.733 45.100 0.162 0.000 0.947 464 G HN 0.821 nan 8.290 nan 0.000 0.478 465 V N 0.402 120.438 119.914 0.203 0.000 2.709 465 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 465 V C 0.072 176.301 176.094 0.225 0.000 1.062 465 V CA -0.483 61.954 62.300 0.227 0.000 0.901 465 V CB 1.458 33.412 31.823 0.218 0.000 1.003 465 V HN 1.292 nan 8.190 nan 0.000 0.425 466 A N 3.530 126.503 122.820 0.254 0.000 2.587 466 A HA 0.953 5.273 4.320 -0.000 0.000 0.293 466 A C -1.563 176.182 177.584 0.269 0.000 1.087 466 A CA -0.608 51.569 52.037 0.233 0.000 0.692 466 A CB 2.208 21.334 19.000 0.210 0.000 1.291 466 A HN 0.686 nan 8.150 nan 0.000 0.407 467 V N 1.043 121.081 119.914 0.206 0.000 2.540 467 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 467 V C -1.154 175.043 176.094 0.172 0.000 1.035 467 V CA -0.468 61.937 62.300 0.174 0.000 0.873 467 V CB 1.416 33.295 31.823 0.092 0.000 0.992 467 V HN 0.879 nan 8.190 nan 0.000 0.428 468 L N 4.834 126.183 121.223 0.210 0.000 2.470 468 L HA 0.651 4.991 4.340 -0.000 0.000 0.268 468 L C -0.005 176.929 176.870 0.106 0.000 0.964 468 L CA 0.010 54.941 54.840 0.152 0.000 0.839 468 L CB 1.715 43.866 42.059 0.153 0.000 1.276 468 L HN 0.654 nan 8.230 nan 0.000 0.403 469 N N 4.776 123.508 118.700 0.055 0.000 2.714 469 N HA -0.247 4.493 4.740 -0.000 0.000 0.252 469 N C 0.082 175.581 175.510 -0.019 0.000 1.014 469 N CA 1.250 54.313 53.050 0.021 0.000 0.735 469 N CB -0.713 37.792 38.487 0.030 0.000 0.924 469 N HN 0.841 nan 8.380 nan 0.000 0.540 470 R N -3.228 117.251 120.500 -0.036 0.000 3.951 470 R HA -0.205 4.135 4.340 -0.000 0.000 0.352 470 R C -0.301 175.886 176.300 -0.189 0.000 1.178 470 R CA 1.015 57.061 56.100 -0.090 0.000 0.949 470 R CB -1.735 28.518 30.300 -0.078 0.000 1.452 470 R HN 0.406 nan 8.270 nan 0.000 0.540 471 L N 0.883 121.981 121.223 -0.208 0.000 2.334 471 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 471 L C 0.008 176.631 176.870 -0.412 0.000 1.014 471 L CA -0.936 53.637 54.840 -0.445 0.000 0.815 471 L CB 1.714 43.445 42.059 -0.546 0.000 1.268 471 L HN 0.013 nan 8.230 nan 0.000 0.428 472 L N 2.307 123.196 121.223 -0.557 0.000 2.322 472 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 472 L C -1.439 175.175 176.870 -0.426 0.000 1.014 472 L CA -0.286 54.356 54.840 -0.329 0.000 0.815 472 L CB 1.301 43.211 42.059 -0.248 0.000 1.247 472 L HN 0.374 nan 8.230 nan 0.000 0.421 473 Y N 3.767 124.098 120.300 0.051 0.000 2.352 473 Y HA 0.684 5.234 4.550 0.000 0.000 0.339 473 Y C 0.272 176.304 175.900 0.221 0.000 0.992 473 Y CA -0.665 57.513 58.100 0.131 0.000 1.100 473 Y CB 1.975 40.490 38.460 0.092 0.000 1.192 473 Y HN 0.617 nan 8.280 nan 0.000 0.458 474 A N 3.245 126.314 122.820 0.414 0.000 2.287 474 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 474 A C -1.350 176.374 177.584 0.233 0.000 1.220 474 A CA -0.653 51.564 52.037 0.300 0.000 0.835 474 A CB 0.570 19.710 19.000 0.233 0.000 1.180 474 A HN 0.532 nan 8.150 nan 0.000 0.500 475 V N 2.787 122.817 119.914 0.194 0.000 2.483 475 V HA 0.736 4.856 4.120 -0.000 0.000 0.297 475 V C 0.885 177.030 176.094 0.086 0.000 1.027 475 V CA 0.552 62.947 62.300 0.158 0.000 0.855 475 V CB 0.644 32.599 31.823 0.221 0.000 0.995 475 V HN 2.118 nan 8.190 nan 0.000 0.424 476 G N 3.741 112.559 108.800 0.030 0.000 2.569 476 G HA2 0.355 4.315 3.960 -0.000 0.000 0.259 476 G HA3 0.355 4.315 3.960 -0.000 0.000 0.259 476 G C 0.562 175.492 174.900 0.050 0.000 1.263 476 G CA 0.037 45.144 45.100 0.012 0.000 0.928 476 G HN 2.543 nan 8.290 nan 0.000 0.572 477 G N -2.414 106.434 108.800 0.080 0.000 2.428 477 G HA2 0.516 4.476 3.960 -0.000 0.000 0.202 477 G HA3 0.516 4.476 3.960 -0.000 0.000 0.202 477 G C -0.638 174.389 174.900 0.212 0.000 1.247 477 G CA 0.329 45.509 45.100 0.134 0.000 1.020 477 G HN 2.293 nan 8.290 nan 0.000 0.529 478 F N 1.522 121.498 119.950 0.044 0.000 2.573 478 F HA 0.592 5.119 4.527 -0.000 0.000 0.316 478 F C 0.423 176.247 175.800 0.040 0.000 1.148 478 F CA -0.416 57.608 58.000 0.039 0.000 0.940 478 F CB 1.946 40.996 39.000 0.083 0.000 1.214 478 F HN 0.597 nan 8.300 nan 0.000 0.448 479 D N 2.125 122.163 120.400 -0.603 0.000 2.340 479 D HA 0.318 4.958 4.640 -0.000 0.000 0.217 479 D C 1.456 177.239 176.300 -0.862 0.000 1.081 479 D CA 0.715 54.411 54.000 -0.507 0.000 0.842 479 D CB 0.487 41.096 40.800 -0.318 0.000 0.934 479 D HN 0.952 nan 8.370 nan 0.000 0.511 480 G N -1.103 106.692 108.800 -1.675 0.000 2.284 480 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 480 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 480 G C 1.155 175.482 174.900 -0.954 0.000 1.009 480 G CA 0.421 44.577 45.100 -1.574 0.000 0.625 480 G HN 0.389 nan 8.290 nan 0.000 0.501 481 T N 0.455 114.485 114.554 -0.873 0.000 3.176 481 T HA 0.247 4.597 4.350 -0.000 0.000 0.259 481 T C 0.434 175.021 174.700 -0.189 0.000 0.978 481 T CA 0.484 62.374 62.100 -0.351 0.000 1.050 481 T CB 0.274 69.002 68.868 -0.232 0.000 1.136 481 T HN 0.359 nan 8.240 nan 0.000 0.465 482 N N 2.126 120.645 118.700 -0.302 0.000 2.399 482 N HA 0.452 5.192 4.740 -0.000 0.000 0.295 482 N C -0.804 174.731 175.510 0.041 0.000 1.048 482 N CA -0.468 52.541 53.050 -0.069 0.000 0.886 482 N CB 2.262 40.696 38.487 -0.088 0.000 1.185 482 N HN 0.130 nan 8.380 nan 0.000 0.487 483 R N 1.349 121.987 120.500 0.230 0.000 2.410 483 R HA 0.472 4.812 4.340 -0.000 0.000 0.288 483 R C -0.654 175.689 176.300 0.071 0.000 1.051 483 R CA -0.392 55.857 56.100 0.249 0.000 1.021 483 R CB 0.695 31.082 30.300 0.145 0.000 1.032 483 R HN 0.471 nan 8.270 nan 0.000 0.481 484 L N 3.795 125.048 121.223 0.051 0.000 2.346 484 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 484 L C 0.679 177.524 176.870 -0.042 0.000 1.006 484 L CA -0.767 54.070 54.840 -0.005 0.000 0.817 484 L CB 1.838 43.895 42.059 -0.003 0.000 1.272 484 L HN 0.756 nan 8.230 nan 0.000 0.421 485 N N -0.029 118.627 118.700 -0.073 0.000 2.280 485 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 485 N C 0.341 175.760 175.510 -0.152 0.000 1.109 485 N CA -0.221 52.746 53.050 -0.139 0.000 0.855 485 N CB 0.147 38.547 38.487 -0.146 0.000 0.974 485 N HN 0.594 nan 8.380 nan 0.000 0.482 486 S N -0.169 115.484 115.700 -0.078 0.000 2.614 486 S HA 0.727 5.197 4.470 -0.000 0.000 0.265 486 S C 0.052 174.647 174.600 -0.008 0.000 1.303 486 S CA -0.377 57.800 58.200 -0.038 0.000 1.000 486 S CB 1.502 64.695 63.200 -0.012 0.000 0.935 486 S HN 0.503 nan 8.310 nan 0.000 0.551 487 A N 0.876 123.730 122.820 0.057 0.000 2.572 487 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 487 A C -0.832 176.850 177.584 0.163 0.000 1.072 487 A CA -0.940 51.177 52.037 0.133 0.000 0.691 487 A CB 1.389 20.523 19.000 0.224 0.000 1.291 487 A HN 1.023 nan 8.150 nan 0.000 0.404 488 E N -0.551 119.787 120.200 0.230 0.000 2.429 488 E HA 0.637 4.987 4.350 -0.000 0.000 0.276 488 E C -1.344 175.485 176.600 0.383 0.000 0.953 488 E CA -0.823 55.759 56.400 0.303 0.000 0.787 488 E CB 1.810 31.690 29.700 0.301 0.000 1.307 488 E HN 0.810 nan 8.360 nan 0.000 0.458 489 C N 1.752 121.226 119.300 0.288 0.000 2.498 489 C HA 0.595 5.055 4.460 -0.000 0.000 0.316 489 C C -1.438 173.340 174.990 -0.354 0.000 1.209 489 C CA -0.427 58.475 59.018 -0.194 0.000 1.518 489 C CB 0.339 27.838 27.740 -0.401 0.000 2.147 489 C HN 0.747 nan 8.230 nan 0.000 0.483 490 Y N 4.706 124.363 120.300 -1.072 0.000 2.341 490 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 490 Y C -1.236 174.043 175.900 -1.035 0.000 1.014 490 Y CA -0.720 56.542 58.100 -1.397 0.000 1.111 490 Y CB 0.621 37.895 38.460 -1.977 0.000 1.194 490 Y HN 0.720 nan 8.280 nan 0.000 0.462 491 Y N 8.605 128.244 120.300 -1.101 0.000 2.491 491 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 491 Y C -1.679 173.583 175.900 -1.062 0.000 0.969 491 Y CA -2.552 55.066 58.100 -0.804 0.000 1.241 491 Y CB 0.888 39.072 38.460 -0.460 0.000 1.105 491 Y HN 0.531 nan 8.280 nan 0.000 0.503 492 P HA -0.134 nan 4.420 nan 0.000 0.217 492 P C 0.586 177.727 177.300 -0.265 0.000 1.151 492 P CA 1.466 64.165 63.100 -0.667 0.000 0.828 492 P CB 0.594 32.107 31.700 -0.311 0.000 0.788 493 E N -0.241 119.848 120.200 -0.185 0.000 2.106 493 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 493 E C 2.269 178.823 176.600 -0.076 0.000 0.984 493 E CA 0.801 57.149 56.400 -0.087 0.000 0.806 493 E CB -0.221 29.439 29.700 -0.066 0.000 0.750 493 E HN 0.038 nan 8.360 nan 0.000 0.458 494 R N 0.868 121.302 120.500 -0.110 0.000 2.240 494 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 494 R C -0.047 176.215 176.300 -0.063 0.000 1.011 494 R CA 0.416 56.466 56.100 -0.083 0.000 1.007 494 R CB -0.067 30.170 30.300 -0.106 0.000 0.911 494 R HN 0.030 nan 8.270 nan 0.000 0.468 495 N N 0.722 119.344 118.700 -0.130 0.000 2.699 495 N HA -0.219 4.521 4.740 -0.000 0.000 0.257 495 N C -1.735 173.834 175.510 0.099 0.000 1.077 495 N CA 1.279 54.334 53.050 0.009 0.000 0.702 495 N CB -0.806 37.765 38.487 0.140 0.000 0.886 495 N HN 0.693 nan 8.380 nan 0.000 0.549 496 E N -0.678 119.508 120.200 -0.023 0.000 2.412 496 E HA 0.584 4.934 4.350 -0.000 0.000 0.279 496 E C -1.214 175.463 176.600 0.129 0.000 0.984 496 E CA -0.997 55.480 56.400 0.129 0.000 0.788 496 E CB 0.829 30.560 29.700 0.052 0.000 1.277 496 E HN 0.178 nan 8.360 nan 0.000 0.455 497 W N 0.956 122.410 121.300 0.258 0.000 2.627 497 W HA 0.562 5.222 4.660 -0.000 0.000 0.339 497 W C -0.149 176.486 176.519 0.193 0.000 1.058 497 W CA -0.680 56.823 57.345 0.263 0.000 1.223 497 W CB 1.833 31.412 29.460 0.198 0.000 1.389 497 W HN 0.197 nan 8.180 nan 0.000 0.541 498 R N 2.591 123.374 120.500 0.472 0.000 2.621 498 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 498 R C -0.753 175.721 176.300 0.289 0.000 0.998 498 R CA -1.514 54.775 56.100 0.314 0.000 0.895 498 R CB 1.994 32.457 30.300 0.272 0.000 1.195 498 R HN 0.503 nan 8.270 nan 0.000 0.450 499 M N 3.397 123.118 119.600 0.203 0.000 2.249 499 M HA 0.220 4.700 4.480 -0.000 0.000 0.340 499 M C 0.133 176.529 176.300 0.161 0.000 1.166 499 M CA 0.173 55.572 55.300 0.164 0.000 1.115 499 M CB 0.300 32.967 32.600 0.112 0.000 1.606 499 M HN 0.630 nan 8.290 nan 0.000 0.448 500 I N -1.056 119.601 120.570 0.145 0.000 3.449 500 I HA 0.605 4.775 4.170 -0.000 0.000 0.294 500 I C -0.153 176.039 176.117 0.125 0.000 1.163 500 I CA -1.074 60.296 61.300 0.116 0.000 1.010 500 I CB 1.238 39.244 38.000 0.009 0.000 1.307 500 I HN 0.481 nan 8.210 nan 0.000 0.518 501 T N 2.518 117.167 114.554 0.159 0.000 2.891 501 T HA 0.268 4.618 4.350 -0.000 0.000 0.296 501 T C 0.286 175.177 174.700 0.319 0.000 1.025 501 T CA 0.113 62.367 62.100 0.257 0.000 1.149 501 T CB 0.116 69.219 68.868 0.391 0.000 1.007 501 T HN 0.747 nan 8.240 nan 0.000 0.528 502 A N 4.756 127.679 122.820 0.170 0.000 2.351 502 A HA 0.514 4.834 4.320 -0.000 0.000 0.257 502 A C 0.729 178.163 177.584 -0.250 0.000 1.087 502 A CA -0.617 51.417 52.037 -0.005 0.000 0.798 502 A CB 0.070 19.051 19.000 -0.032 0.000 1.033 502 A HN 0.872 nan 8.150 nan 0.000 0.488 503 M N 1.500 120.669 119.600 -0.719 0.000 2.240 503 M HA 0.002 4.482 4.480 -0.000 0.000 0.317 503 M C 1.095 177.105 176.300 -0.483 0.000 1.087 503 M CA -0.148 54.470 55.300 -1.137 0.000 1.176 503 M CB 0.133 32.070 32.600 -1.105 0.000 1.439 503 M HN 0.782 nan 8.290 nan 0.000 0.452 504 N N 0.385 118.843 118.700 -0.403 0.000 2.223 504 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 504 N C -0.060 175.412 175.510 -0.064 0.000 1.016 504 N CA 1.080 54.039 53.050 -0.152 0.000 0.863 504 N CB 0.075 38.475 38.487 -0.144 0.000 0.983 504 N HN 0.579 nan 8.380 nan 0.000 0.429 505 T N 0.976 115.451 114.554 -0.132 0.000 2.876 505 T HA 0.455 4.805 4.350 -0.000 0.000 0.289 505 T C 0.310 174.942 174.700 -0.113 0.000 1.014 505 T CA -0.605 61.466 62.100 -0.048 0.000 0.986 505 T CB 2.230 71.130 68.868 0.053 0.000 1.021 505 T HN -0.106 nan 8.240 nan 0.000 0.458 506 I N 3.402 123.923 120.570 -0.081 0.000 2.598 506 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 506 I C 0.564 176.638 176.117 -0.071 0.000 1.140 506 I CA 0.382 61.633 61.300 -0.083 0.000 1.420 506 I CB 0.252 38.207 38.000 -0.076 0.000 1.387 506 I HN 0.341 nan 8.210 nan 0.000 0.553 507 R N 4.619 125.087 120.500 -0.053 0.000 2.510 507 R HA 0.349 4.689 4.340 -0.000 0.000 0.294 507 R C -1.006 175.316 176.300 0.038 0.000 1.056 507 R CA -0.586 55.508 56.100 -0.010 0.000 0.918 507 R CB 1.932 32.222 30.300 -0.017 0.000 1.187 507 R HN 0.707 nan 8.270 nan 0.000 0.437 508 S N 0.289 116.041 115.700 0.086 0.000 2.549 508 S HA 0.640 5.110 4.470 -0.000 0.000 0.297 508 S C 0.909 175.592 174.600 0.139 0.000 1.115 508 S CA -0.070 58.209 58.200 0.131 0.000 1.059 508 S CB 1.851 65.155 63.200 0.172 0.000 1.046 508 S HN 0.915 nan 8.310 nan 0.000 0.506 509 G N 0.395 109.265 108.800 0.118 0.000 2.221 509 G HA2 0.024 3.984 3.960 -0.000 0.000 0.265 509 G HA3 0.024 3.984 3.960 -0.000 0.000 0.265 509 G C 0.379 175.342 174.900 0.104 0.000 1.041 509 G CA 0.029 45.192 45.100 0.104 0.000 0.807 509 G HN 1.473 nan 8.290 nan 0.000 0.502 510 A N -0.548 122.334 122.820 0.103 0.000 2.296 510 A HA 0.794 5.114 4.320 -0.000 0.000 0.264 510 A C 1.078 178.735 177.584 0.121 0.000 1.097 510 A CA 0.471 52.569 52.037 0.103 0.000 0.811 510 A CB 0.676 19.732 19.000 0.093 0.000 1.072 510 A HN 1.775 nan 8.150 nan 0.000 0.495 511 G N -0.619 108.260 108.800 0.132 0.000 2.325 511 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 511 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 511 G C -0.836 174.177 174.900 0.188 0.000 1.134 511 G CA -0.161 45.033 45.100 0.157 0.000 0.876 511 G HN 0.693 nan 8.290 nan 0.000 0.452 512 V N 2.374 122.405 119.914 0.195 0.000 2.540 512 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 512 V C 0.288 176.511 176.094 0.215 0.000 1.035 512 V CA -0.615 61.820 62.300 0.224 0.000 0.873 512 V CB 0.972 32.928 31.823 0.221 0.000 0.992 512 V HN 1.203 nan 8.190 nan 0.000 0.428 513 C N 3.453 122.892 119.300 0.231 0.000 3.332 513 C HA 0.892 5.352 4.460 -0.000 0.000 0.329 513 C C -0.784 174.326 174.990 0.200 0.000 1.434 513 C CA -0.857 58.275 59.018 0.189 0.000 1.314 513 C CB 1.397 29.223 27.740 0.143 0.000 1.664 513 C HN 0.813 nan 8.230 nan 0.000 0.457 514 V N 1.445 121.445 119.914 0.144 0.000 2.495 514 V HA 0.864 4.984 4.120 -0.000 0.000 0.298 514 V C -1.396 174.733 176.094 0.059 0.000 1.031 514 V CA -0.309 62.070 62.300 0.131 0.000 0.871 514 V CB 1.353 33.236 31.823 0.100 0.000 0.988 514 V HN 1.084 nan 8.190 nan 0.000 0.432 515 L N 7.879 129.153 121.223 0.086 0.000 2.476 515 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 515 L C 0.028 176.886 176.870 -0.021 0.000 0.965 515 L CA 0.275 55.051 54.840 -0.106 0.000 0.845 515 L CB 1.333 43.243 42.059 -0.249 0.000 1.259 515 L HN 1.004 nan 8.230 nan 0.000 0.403 516 H N 2.174 121.295 119.070 0.086 0.000 1.452 516 H HA -0.291 4.265 4.556 0.000 0.000 0.090 516 H C 0.343 175.694 175.328 0.038 0.000 0.692 516 H CA 1.522 57.605 56.048 0.057 0.000 1.901 516 H CB -0.682 29.116 29.762 0.059 0.000 2.257 516 H HN 0.765 nan 8.280 nan 0.000 0.961 517 N N 1.272 120.065 118.700 0.155 0.000 2.276 517 N HA 0.209 4.949 4.740 -0.000 0.000 0.212 517 N C -1.082 174.390 175.510 -0.063 0.000 1.127 517 N CA 0.364 53.428 53.050 0.024 0.000 0.834 517 N CB 0.300 38.776 38.487 -0.018 0.000 1.014 517 N HN 0.321 nan 8.380 nan 0.000 0.491 518 C N 0.406 119.698 119.300 -0.015 0.000 2.563 518 C HA 0.530 4.990 4.460 -0.000 0.000 0.314 518 C C -0.454 174.511 174.990 -0.041 0.000 1.199 518 C CA -1.208 57.729 59.018 -0.134 0.000 1.564 518 C CB 0.938 28.555 27.740 -0.206 0.000 2.173 518 C HN 0.159 nan 8.230 nan 0.000 0.485 519 I N 3.164 123.625 120.570 -0.181 0.000 2.312 519 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 519 I C -0.417 175.708 176.117 0.013 0.000 1.008 519 I CA -0.384 60.884 61.300 -0.055 0.000 1.226 519 I CB -0.020 37.843 38.000 -0.227 0.000 1.371 519 I HN 0.572 nan 8.210 nan 0.000 0.468 520 Y N 4.032 124.384 120.300 0.087 0.000 2.310 520 Y HA 0.596 5.146 4.550 -0.000 0.000 0.326 520 Y C 0.599 176.646 175.900 0.245 0.000 1.151 520 Y CA -0.835 57.364 58.100 0.165 0.000 1.195 520 Y CB 1.567 40.092 38.460 0.108 0.000 1.210 520 Y HN 0.628 nan 8.280 nan 0.000 0.483 521 A N 2.136 125.198 122.820 0.404 0.000 2.340 521 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 521 A C -0.991 176.723 177.584 0.217 0.000 1.195 521 A CA -0.562 51.636 52.037 0.268 0.000 0.769 521 A CB 0.084 19.173 19.000 0.150 0.000 1.163 521 A HN 0.774 nan 8.150 nan 0.000 0.472 522 A N 2.425 125.367 122.820 0.202 0.000 2.303 522 A HA 0.838 5.158 4.320 -0.000 0.000 0.320 522 A C 0.935 178.571 177.584 0.087 0.000 1.192 522 A CA 0.367 52.499 52.037 0.158 0.000 0.821 522 A CB 0.197 19.310 19.000 0.189 0.000 1.188 522 A HN 2.812 nan 8.150 nan 0.000 0.492 523 G N 1.686 110.516 108.800 0.050 0.000 2.552 523 G HA2 0.444 4.404 3.960 -0.000 0.000 0.265 523 G HA3 0.444 4.404 3.960 -0.000 0.000 0.265 523 G C 1.269 176.203 174.900 0.056 0.000 1.234 523 G CA 0.675 45.792 45.100 0.029 0.000 0.944 523 G HN 3.117 nan 8.290 nan 0.000 0.568 524 G N -2.664 106.176 108.800 0.068 0.000 2.483 524 G HA2 0.472 4.432 3.960 -0.000 0.000 0.521 524 G HA3 0.472 4.432 3.960 -0.000 0.000 0.521 524 G C -0.802 174.190 174.900 0.153 0.000 1.278 524 G CA 0.424 45.586 45.100 0.102 0.000 0.965 524 G HN 2.406 nan 8.290 nan 0.000 0.504 525 Y N 1.574 121.876 120.300 0.003 0.000 2.361 525 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 525 Y C 0.645 176.539 175.900 -0.011 0.000 0.965 525 Y CA -0.591 57.504 58.100 -0.008 0.000 1.091 525 Y CB 1.784 40.239 38.460 -0.009 0.000 1.182 525 Y HN 0.668 nan 8.280 nan 0.000 0.450 526 D N 2.424 122.613 120.400 -0.352 0.000 2.340 526 D HA 0.242 4.882 4.640 -0.000 0.000 0.217 526 D C 1.465 177.434 176.300 -0.551 0.000 1.081 526 D CA 0.581 54.374 54.000 -0.344 0.000 0.842 526 D CB 0.211 40.909 40.800 -0.171 0.000 0.934 526 D HN 0.954 nan 8.370 nan 0.000 0.511 527 G N -1.350 106.708 108.800 -1.236 0.000 2.232 527 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.226 527 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.226 527 G C 1.048 175.627 174.900 -0.535 0.000 0.996 527 G CA 0.904 45.443 45.100 -0.936 0.000 0.626 527 G HN 0.809 nan 8.290 nan 0.000 0.509 528 Q N -0.542 119.022 119.800 -0.393 0.000 2.652 528 Q HA 0.489 4.829 4.340 -0.000 0.000 0.211 528 Q C 0.761 176.813 176.000 0.086 0.000 0.858 528 Q CA 1.389 57.145 55.803 -0.079 0.000 0.895 528 Q CB 0.231 28.926 28.738 -0.071 0.000 1.194 528 Q HN 0.524 nan 8.270 nan 0.000 0.645 529 D N 0.359 120.780 120.400 0.035 0.000 2.374 529 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 529 D C -0.659 175.757 176.300 0.193 0.000 0.991 529 D CA -0.592 53.473 54.000 0.108 0.000 0.960 529 D CB 1.397 42.208 40.800 0.019 0.000 1.284 529 D HN 0.266 nan 8.370 nan 0.000 0.512 530 Q N 0.493 120.373 119.800 0.133 0.000 2.340 530 Q HA 0.411 4.751 4.340 -0.000 0.000 0.249 530 Q C -0.176 175.836 176.000 0.021 0.000 0.957 530 Q CA -0.139 55.714 55.803 0.083 0.000 0.882 530 Q CB 1.096 29.798 28.738 -0.061 0.000 1.235 530 Q HN 0.353 nan 8.270 nan 0.000 0.439 531 L N 2.071 123.306 121.223 0.021 0.000 2.334 531 L HA 0.369 4.709 4.340 -0.000 0.000 0.276 531 L C 0.990 177.844 176.870 -0.027 0.000 1.014 531 L CA -0.652 54.189 54.840 0.001 0.000 0.815 531 L CB 1.198 43.271 42.059 0.024 0.000 1.268 531 L HN 0.640 nan 8.230 nan 0.000 0.428 532 N N -0.552 118.120 118.700 -0.046 0.000 2.220 532 N HA -0.027 4.713 4.740 -0.000 0.000 0.195 532 N C 0.355 175.824 175.510 -0.068 0.000 1.123 532 N CA -0.182 52.815 53.050 -0.088 0.000 0.874 532 N CB 0.169 38.587 38.487 -0.115 0.000 0.995 532 N HN 0.572 nan 8.380 nan 0.000 0.498 533 S N 0.109 115.812 115.700 0.004 0.000 2.584 533 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 533 S C 0.047 174.745 174.600 0.163 0.000 1.346 533 S CA -0.510 57.749 58.200 0.098 0.000 1.018 533 S CB 1.182 64.470 63.200 0.147 0.000 0.899 533 S HN -0.003 nan 8.310 nan 0.000 0.542 534 V N 2.621 122.704 119.914 0.281 0.000 2.733 534 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 534 V C -0.496 175.769 176.094 0.285 0.000 1.084 534 V CA -0.716 61.747 62.300 0.272 0.000 0.905 534 V CB 1.515 33.529 31.823 0.318 0.000 1.010 534 V HN 1.104 nan 8.190 nan 0.000 0.424 535 E N 4.464 124.757 120.200 0.154 0.000 2.369 535 E HA 0.845 5.195 4.350 -0.000 0.000 0.270 535 E C -1.137 175.539 176.600 0.126 0.000 0.909 535 E CA -1.336 55.077 56.400 0.022 0.000 0.775 535 E CB 3.075 32.585 29.700 -0.316 0.000 1.270 535 E HN 0.704 nan 8.360 nan 0.000 0.445 536 R N 0.937 121.433 120.500 -0.006 0.000 2.673 536 R HA 0.387 4.727 4.340 -0.000 0.000 0.281 536 R C -1.764 174.291 176.300 -0.408 0.000 0.991 536 R CA -1.021 54.896 56.100 -0.306 0.000 0.896 536 R CB 1.211 30.944 30.300 -0.946 0.000 1.201 536 R HN 0.670 nan 8.270 nan 0.000 0.457 537 Y N 2.609 122.283 120.300 -1.044 0.000 2.367 537 Y HA 0.205 4.755 4.550 0.000 0.000 0.342 537 Y C -0.632 174.833 175.900 -0.724 0.000 0.979 537 Y CA -0.761 56.542 58.100 -1.327 0.000 1.161 537 Y CB 1.141 38.332 38.460 -2.115 0.000 1.155 537 Y HN 0.707 nan 8.280 nan 0.000 0.503 538 D N 5.743 125.573 120.400 -0.950 0.000 2.316 538 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 538 D C 1.146 176.891 176.300 -0.925 0.000 1.171 538 D CA 0.055 53.643 54.000 -0.688 0.000 0.856 538 D CB 1.530 42.075 40.800 -0.426 0.000 1.090 538 D HN 0.613 nan 8.370 nan 0.000 0.476 539 V N 2.211 121.746 119.914 -0.632 0.000 2.970 539 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 539 V C 1.723 177.663 176.094 -0.257 0.000 1.100 539 V CA 1.371 63.406 62.300 -0.441 0.000 1.122 539 V CB -0.263 31.495 31.823 -0.108 0.000 0.721 539 V HN 0.392 nan 8.190 nan 0.000 0.483 540 E N 2.513 122.571 120.200 -0.237 0.000 2.042 540 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 540 E C 2.218 178.724 176.600 -0.157 0.000 0.974 540 E CA 2.127 58.440 56.400 -0.144 0.000 0.806 540 E CB -0.611 29.026 29.700 -0.106 0.000 0.769 540 E HN 0.776 nan 8.360 nan 0.000 0.451 541 T N -1.872 112.555 114.554 -0.212 0.000 3.088 541 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 541 T C 0.247 174.832 174.700 -0.192 0.000 1.122 541 T CA 0.657 62.655 62.100 -0.169 0.000 1.095 541 T CB -0.342 68.435 68.868 -0.150 0.000 0.930 541 T HN 0.359 nan 8.240 nan 0.000 0.508 542 E N 1.129 121.114 120.200 -0.358 0.000 2.868 542 E HA -0.167 4.183 4.350 -0.000 0.000 0.278 542 E C -0.223 176.296 176.600 -0.136 0.000 1.009 542 E CA 0.703 56.933 56.400 -0.282 0.000 0.856 542 E CB -2.518 27.187 29.700 0.009 0.000 1.428 542 E HN 0.858 nan 8.360 nan 0.000 0.423 543 T N -2.951 111.433 114.554 -0.283 0.000 2.918 543 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 543 T C -0.385 174.229 174.700 -0.143 0.000 1.026 543 T CA -0.754 61.295 62.100 -0.084 0.000 1.031 543 T CB 1.117 69.948 68.868 -0.062 0.000 1.046 543 T HN 0.240 nan 8.240 nan 0.000 0.479 544 W N 1.340 122.656 121.300 0.026 0.000 2.349 544 W HA 0.532 5.192 4.660 -0.000 0.000 0.309 544 W C -0.078 176.346 176.519 -0.158 0.000 1.083 544 W CA -0.407 56.903 57.345 -0.059 0.000 1.224 544 W CB 1.635 31.047 29.460 -0.080 0.000 1.256 544 W HN 0.673 nan 8.180 nan 0.000 0.461 545 T N 3.889 118.456 114.554 0.020 0.000 2.841 545 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 545 T C -0.657 174.004 174.700 -0.066 0.000 1.000 545 T CA -0.738 61.350 62.100 -0.019 0.000 0.977 545 T CB 0.839 69.706 68.868 -0.003 0.000 0.979 545 T HN -0.077 nan 8.240 nan 0.000 0.446 546 F N 2.421 122.430 119.950 0.098 0.000 2.471 546 F HA 0.400 4.927 4.527 -0.000 0.000 0.353 546 F C 1.041 176.898 175.800 0.094 0.000 1.113 546 F CA -0.285 57.771 58.000 0.094 0.000 1.262 546 F CB 0.452 39.500 39.000 0.080 0.000 1.146 546 F HN 0.352 nan 8.300 nan 0.000 0.578 547 V N 0.074 120.173 119.914 0.307 0.000 3.352 547 V HA 0.893 5.013 4.120 -0.000 0.000 0.299 547 V C 0.148 176.435 176.094 0.322 0.000 1.228 547 V CA -1.413 61.052 62.300 0.274 0.000 1.017 547 V CB 0.679 32.635 31.823 0.221 0.000 1.237 547 V HN 0.884 nan 8.190 nan 0.000 0.472 548 A N 1.936 124.983 122.820 0.379 0.000 2.498 548 A HA 0.577 4.897 4.320 -0.000 0.000 0.239 548 A C -2.007 175.864 177.584 0.478 0.000 1.068 548 A CA -0.803 51.479 52.037 0.409 0.000 0.766 548 A CB -0.843 18.445 19.000 0.479 0.000 1.003 548 A HN 0.826 nan 8.150 nan 0.000 0.497 549 P HA 0.242 nan 4.420 nan 0.000 0.277 549 P C -0.262 176.940 177.300 -0.164 0.000 1.240 549 P CA -0.255 62.889 63.100 0.073 0.000 0.798 549 P CB 0.611 32.316 31.700 0.008 0.000 0.979 550 M N 1.478 120.751 119.600 -0.544 0.000 2.232 550 M HA 0.065 4.545 4.480 -0.000 0.000 0.321 550 M C 2.019 178.111 176.300 -0.347 0.000 1.101 550 M CA 0.201 55.010 55.300 -0.820 0.000 1.181 550 M CB 0.328 32.434 32.600 -0.822 0.000 1.432 550 M HN 0.430 nan 8.290 nan 0.000 0.457 551 K N 1.017 121.257 120.400 -0.267 0.000 2.057 551 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 551 K C 0.123 176.503 176.600 -0.368 0.000 1.049 551 K CA 1.225 57.353 56.287 -0.264 0.000 0.931 551 K CB 0.201 32.540 32.500 -0.268 0.000 0.714 551 K HN 0.542 nan 8.250 nan 0.000 0.440 552 H N 1.065 120.043 119.070 -0.153 0.000 2.476 552 H HA 0.223 4.779 4.556 0.000 0.000 0.328 552 H C -0.454 174.781 175.328 -0.156 0.000 1.073 552 H CA -0.680 55.288 56.048 -0.134 0.000 1.229 552 H CB 1.260 30.953 29.762 -0.116 0.000 1.432 552 H HN 0.083 nan 8.280 nan 0.000 0.477 553 R N 2.627 123.112 120.500 -0.025 0.000 2.640 553 R HA 0.134 4.474 4.340 -0.000 0.000 0.270 553 R C 0.314 176.576 176.300 -0.064 0.000 1.024 553 R CA 0.443 56.508 56.100 -0.058 0.000 1.085 553 R CB 0.445 30.702 30.300 -0.073 0.000 0.963 553 R HN 0.735 nan 8.270 nan 0.000 0.426 554 R N -0.432 120.032 120.500 -0.060 0.000 2.633 554 R HA 0.332 4.672 4.340 -0.000 0.000 0.255 554 R C -1.513 174.785 176.300 -0.002 0.000 1.106 554 R CA -0.865 55.203 56.100 -0.053 0.000 0.959 554 R CB 1.281 31.555 30.300 -0.043 0.000 1.259 554 R HN 0.700 nan 8.270 nan 0.000 0.453 555 S N 1.104 116.818 115.700 0.024 0.000 2.677 555 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 555 S C 0.503 175.153 174.600 0.084 0.000 1.108 555 S CA -0.323 57.920 58.200 0.071 0.000 0.944 555 S CB 1.920 65.179 63.200 0.098 0.000 1.127 555 S HN 1.787 nan 8.310 nan 0.000 0.511 556 A N 0.151 123.021 122.820 0.085 0.000 2.745 556 A HA -0.134 4.186 4.320 -0.000 0.000 0.296 556 A C 0.247 177.895 177.584 0.107 0.000 1.500 556 A CA 1.103 53.195 52.037 0.091 0.000 0.766 556 A CB -2.744 16.303 19.000 0.078 0.000 1.030 556 A HN 1.562 nan 8.150 nan 0.000 0.489 557 L N -2.643 118.640 121.223 0.100 0.000 2.421 557 L HA 0.858 5.198 4.340 -0.000 0.000 0.263 557 L C 0.767 177.713 176.870 0.127 0.000 1.122 557 L CA -0.286 54.616 54.840 0.104 0.000 0.804 557 L CB 0.852 42.961 42.059 0.083 0.000 1.150 557 L HN 0.524 nan 8.230 nan 0.000 0.457 558 G N 1.054 109.938 108.800 0.141 0.000 2.389 558 G HA2 0.630 4.590 3.960 -0.000 0.000 0.317 558 G HA3 0.630 4.590 3.960 -0.000 0.000 0.317 558 G C -1.201 173.807 174.900 0.180 0.000 1.137 558 G CA -0.590 44.608 45.100 0.163 0.000 0.870 558 G HN 0.785 nan 8.290 nan 0.000 0.496 559 I N 0.157 120.842 120.570 0.192 0.000 2.722 559 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 559 I C -0.493 175.751 176.117 0.212 0.000 1.161 559 I CA -0.384 61.044 61.300 0.214 0.000 1.032 559 I CB 2.570 40.692 38.000 0.204 0.000 1.244 559 I HN 0.712 nan 8.210 nan 0.000 0.421 560 T N 4.406 119.101 114.554 0.236 0.000 2.711 560 T HA 0.600 4.950 4.350 -0.000 0.000 0.302 560 T C -1.953 172.890 174.700 0.238 0.000 1.373 560 T CA -0.363 61.867 62.100 0.215 0.000 1.000 560 T CB 1.611 70.602 68.868 0.206 0.000 1.483 560 T HN 0.284 nan 8.240 nan 0.000 0.499 561 V N 3.162 123.196 119.914 0.199 0.000 2.487 561 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 561 V C -0.814 175.413 176.094 0.221 0.000 1.028 561 V CA -0.713 61.704 62.300 0.194 0.000 0.860 561 V CB 1.541 33.407 31.823 0.072 0.000 0.991 561 V HN 0.866 nan 8.190 nan 0.000 0.427 562 H N 4.719 123.898 119.070 0.181 0.000 2.744 562 H HA 0.321 4.877 4.556 -0.000 0.000 0.339 562 H C -0.128 175.280 175.328 0.133 0.000 1.004 562 H CA -0.341 55.762 56.048 0.092 0.000 1.257 562 H CB 1.526 31.231 29.762 -0.094 0.000 1.552 562 H HN 0.824 nan 8.280 nan 0.000 0.522 563 Q N 3.294 122.964 119.800 -0.216 0.000 2.435 563 Q HA -0.232 4.108 4.340 -0.000 0.000 0.312 563 Q C 0.867 176.886 176.000 0.032 0.000 1.333 563 Q CA 1.050 56.794 55.803 -0.099 0.000 0.883 563 Q CB -1.381 27.309 28.738 -0.081 0.000 1.170 563 Q HN 1.176 nan 8.270 nan 0.000 0.443 564 G N -0.654 108.155 108.800 0.016 0.000 2.162 564 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 564 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 564 G C -0.027 174.866 174.900 -0.012 0.000 0.976 564 G CA 0.464 45.564 45.100 -0.000 0.000 0.655 564 G HN 0.332 nan 8.290 nan 0.000 0.533 565 R N -0.746 119.783 120.500 0.049 0.000 2.807 565 R HA 0.663 5.003 4.340 -0.000 0.000 0.276 565 R C -0.102 176.213 176.300 0.025 0.000 0.979 565 R CA -1.033 55.050 56.100 -0.028 0.000 0.928 565 R CB 1.621 31.875 30.300 -0.077 0.000 1.191 565 R HN 0.194 nan 8.270 nan 0.000 0.471 566 I N 2.119 122.623 120.570 -0.111 0.000 2.428 566 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 566 I C -0.735 175.367 176.117 -0.026 0.000 1.019 566 I CA -0.350 60.940 61.300 -0.017 0.000 1.351 566 I CB 0.529 38.449 38.000 -0.133 0.000 1.412 566 I HN 0.327 nan 8.210 nan 0.000 0.513 567 Y N 4.725 125.124 120.300 0.165 0.000 2.364 567 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 567 Y C -0.058 175.988 175.900 0.244 0.000 0.975 567 Y CA -1.005 57.224 58.100 0.215 0.000 1.089 567 Y CB 1.945 40.498 38.460 0.155 0.000 1.192 567 Y HN 0.271 nan 8.280 nan 0.000 0.454 568 V N 2.190 122.335 119.914 0.385 0.000 2.513 568 V HA 0.758 4.878 4.120 -0.000 0.000 0.299 568 V C -1.059 175.160 176.094 0.208 0.000 1.035 568 V CA -1.003 61.455 62.300 0.263 0.000 0.889 568 V CB 1.533 33.458 31.823 0.169 0.000 0.988 568 V HN 0.544 nan 8.190 nan 0.000 0.440 569 L N 5.733 127.061 121.223 0.176 0.000 2.349 569 L HA 0.928 5.268 4.340 -0.000 0.000 0.278 569 L C 0.855 177.785 176.870 0.101 0.000 0.996 569 L CA 1.095 56.024 54.840 0.149 0.000 0.825 569 L CB 1.067 43.239 42.059 0.189 0.000 1.243 569 L HN 1.379 nan 8.230 nan 0.000 0.412 570 G N 2.303 111.133 108.800 0.051 0.000 2.569 570 G HA2 0.307 4.267 3.960 -0.000 0.000 0.259 570 G HA3 0.307 4.267 3.960 -0.000 0.000 0.259 570 G C 0.229 175.151 174.900 0.037 0.000 1.263 570 G CA -0.059 45.060 45.100 0.032 0.000 0.928 570 G HN 1.717 nan 8.290 nan 0.000 0.572 571 G N -2.864 105.984 108.800 0.080 0.000 2.384 571 G HA2 0.508 4.468 3.960 -0.000 0.000 0.668 571 G HA3 0.508 4.468 3.960 -0.000 0.000 0.668 571 G C -0.936 173.994 174.900 0.050 0.000 1.280 571 G CA 0.298 45.446 45.100 0.080 0.000 0.992 571 G HN 2.340 nan 8.290 nan 0.000 0.512 572 Y N 1.519 121.710 120.300 -0.181 0.000 2.350 572 Y HA 0.577 5.128 4.550 0.000 0.000 0.338 572 Y C 0.673 176.412 175.900 -0.267 0.000 0.961 572 Y CA -0.450 57.408 58.100 -0.403 0.000 1.100 572 Y CB 1.834 39.991 38.460 -0.505 0.000 1.179 572 Y HN 0.652 nan 8.280 nan 0.000 0.454 573 D N 2.593 122.543 120.400 -0.750 0.000 2.368 573 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 573 D C 1.406 177.286 176.300 -0.699 0.000 1.112 573 D CA 0.466 54.140 54.000 -0.542 0.000 0.834 573 D CB 0.182 40.812 40.800 -0.284 0.000 0.953 573 D HN 0.951 nan 8.370 nan 0.000 0.505 574 G N -1.582 106.363 108.800 -1.424 0.000 2.194 574 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.236 574 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.236 574 G C 0.777 175.362 174.900 -0.525 0.000 0.987 574 G CA 0.888 45.443 45.100 -0.908 0.000 0.635 574 G HN 0.879 nan 8.290 nan 0.000 0.520 575 H N -2.118 116.641 119.070 -0.518 0.000 2.276 575 H HA 0.659 5.215 4.556 -0.000 0.000 0.199 575 H C 1.214 176.522 175.328 -0.033 0.000 0.867 575 H CA 1.554 57.512 56.048 -0.150 0.000 0.948 575 H CB 0.604 30.304 29.762 -0.103 0.000 1.251 575 H HN 0.658 nan 8.280 nan 0.000 0.388 576 T N 0.517 114.983 114.554 -0.147 0.000 2.887 576 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 576 T C -1.393 173.247 174.700 -0.100 0.000 1.021 576 T CA -0.397 61.706 62.100 0.006 0.000 1.000 576 T CB 1.279 70.129 68.868 -0.030 0.000 1.034 576 T HN 0.309 nan 8.240 nan 0.000 0.467 577 F N 2.478 122.525 119.950 0.162 0.000 2.390 577 F HA 0.406 4.933 4.527 0.000 0.000 0.361 577 F C 0.435 176.195 175.800 -0.068 0.000 1.124 577 F CA -0.884 57.192 58.000 0.127 0.000 1.149 577 F CB 0.185 39.326 39.000 0.236 0.000 1.160 577 F HN 0.195 nan 8.300 nan 0.000 0.501 578 L N 3.939 125.161 121.223 -0.001 0.000 2.397 578 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 578 L C 0.921 177.724 176.870 -0.113 0.000 1.148 578 L CA -0.268 54.502 54.840 -0.118 0.000 0.825 578 L CB 0.669 42.614 42.059 -0.190 0.000 1.117 578 L HN 0.575 nan 8.230 nan 0.000 0.456 579 D N -0.778 119.527 120.400 -0.159 0.000 2.349 579 D HA -0.041 4.599 4.640 -0.000 0.000 0.214 579 D C 0.892 177.117 176.300 -0.125 0.000 1.063 579 D CA -0.152 53.755 54.000 -0.154 0.000 0.847 579 D CB 0.227 40.919 40.800 -0.181 0.000 0.933 579 D HN 0.306 nan 8.370 nan 0.000 0.513 580 S N 0.101 115.704 115.700 -0.162 0.000 2.549 580 S HA 0.283 4.753 4.470 -0.000 0.000 0.286 580 S C -0.219 174.367 174.600 -0.023 0.000 1.314 580 S CA -0.555 57.573 58.200 -0.121 0.000 1.062 580 S CB 0.518 63.537 63.200 -0.301 0.000 0.865 580 S HN 0.044 nan 8.310 nan 0.000 0.498 581 V N 5.764 125.705 119.914 0.045 0.000 2.409 581 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 581 V C -0.091 176.093 176.094 0.149 0.000 1.020 581 V CA -0.660 61.704 62.300 0.107 0.000 0.848 581 V CB 1.529 33.411 31.823 0.098 0.000 0.990 581 V HN 0.937 nan 8.190 nan 0.000 0.430 582 E N 2.199 122.517 120.200 0.197 0.000 2.221 582 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 582 E C -1.262 175.528 176.600 0.317 0.000 0.933 582 E CA -0.565 55.998 56.400 0.272 0.000 0.809 582 E CB 2.499 32.363 29.700 0.274 0.000 1.190 582 E HN 0.682 nan 8.360 nan 0.000 0.406 583 C N 2.858 122.294 119.300 0.228 0.000 2.396 583 C HA 0.479 4.939 4.460 -0.000 0.000 0.321 583 C C -1.398 173.468 174.990 -0.208 0.000 1.233 583 C CA -0.556 58.348 59.018 -0.190 0.000 1.440 583 C CB -0.207 27.253 27.740 -0.466 0.000 2.110 583 C HN 0.813 nan 8.230 nan 0.000 0.473 584 Y N 4.555 124.421 120.300 -0.724 0.000 2.341 584 Y HA 0.537 5.087 4.550 0.000 0.000 0.337 584 Y C -0.228 175.316 175.900 -0.593 0.000 1.014 584 Y CA -0.024 57.423 58.100 -1.089 0.000 1.111 584 Y CB 0.843 38.164 38.460 -1.898 0.000 1.194 584 Y HN 0.755 nan 8.280 nan 0.000 0.462 585 D N 8.544 128.296 120.400 -1.080 0.000 2.414 585 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 585 D C -2.036 173.679 176.300 -0.974 0.000 1.070 585 D CA -2.652 50.903 54.000 -0.741 0.000 0.839 585 D CB 2.063 42.606 40.800 -0.428 0.000 1.079 585 D HN 0.349 nan 8.370 nan 0.000 0.521 586 P HA -0.059 nan 4.420 nan 0.000 0.223 586 P C 0.525 177.740 177.300 -0.143 0.000 1.151 586 P CA 0.539 63.480 63.100 -0.265 0.000 0.787 586 P CB 0.727 32.504 31.700 0.129 0.000 0.788 587 D N 0.094 120.406 120.400 -0.147 0.000 2.117 587 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 587 D C 1.897 178.136 176.300 -0.101 0.000 0.982 587 D CA 2.075 56.020 54.000 -0.092 0.000 0.828 587 D CB -0.722 40.032 40.800 -0.078 0.000 0.967 587 D HN 0.312 nan 8.370 nan 0.000 0.464 588 T N -2.467 111.991 114.554 -0.160 0.000 3.069 588 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 588 T C 0.417 175.043 174.700 -0.124 0.000 1.053 588 T CA 0.333 62.359 62.100 -0.123 0.000 0.964 588 T CB 0.311 69.108 68.868 -0.118 0.000 1.005 588 T HN -0.110 nan 8.240 nan 0.000 0.532 589 D N 1.949 122.222 120.400 -0.211 0.000 2.697 589 D HA -0.154 4.486 4.640 -0.000 0.000 0.238 589 D C -0.159 176.119 176.300 -0.037 0.000 1.152 589 D CA 1.329 55.276 54.000 -0.090 0.000 0.666 589 D CB -1.441 39.426 40.800 0.111 0.000 1.037 589 D HN 0.830 nan 8.370 nan 0.000 0.423 590 T N -2.549 111.842 114.554 -0.271 0.000 2.900 590 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 590 T C -0.307 174.301 174.700 -0.154 0.000 1.044 590 T CA -0.982 61.076 62.100 -0.070 0.000 0.995 590 T CB 0.932 69.774 68.868 -0.044 0.000 1.072 590 T HN 0.190 nan 8.240 nan 0.000 0.473 591 W N 1.863 123.236 121.300 0.122 0.000 2.496 591 W HA 0.639 5.299 4.660 0.000 0.000 0.327 591 W C 0.328 176.870 176.519 0.039 0.000 1.086 591 W CA -0.308 57.103 57.345 0.110 0.000 1.222 591 W CB 1.836 31.380 29.460 0.141 0.000 1.304 591 W HN 0.988 nan 8.180 nan 0.000 0.547 592 S N -0.213 115.640 115.700 0.254 0.000 2.549 592 S HA 0.750 5.220 4.470 -0.000 0.000 0.280 592 S C -0.649 174.053 174.600 0.171 0.000 1.109 592 S CA -1.060 57.237 58.200 0.162 0.000 0.905 592 S CB 1.295 64.543 63.200 0.080 0.000 1.081 592 S HN 0.555 nan 8.310 nan 0.000 0.477 593 E N 0.547 120.833 120.200 0.143 0.000 2.259 593 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 593 E C 0.880 177.553 176.600 0.121 0.000 1.037 593 E CA -0.435 56.049 56.400 0.140 0.000 0.854 593 E CB 0.576 30.356 29.700 0.132 0.000 1.051 593 E HN 1.506 nan 8.360 nan 0.000 0.409 594 V N -0.652 119.340 119.914 0.129 0.000 3.523 594 V HA 0.469 4.589 4.120 -0.000 0.000 0.255 594 V C 0.905 177.083 176.094 0.140 0.000 1.226 594 V CA 1.058 63.445 62.300 0.146 0.000 1.092 594 V CB 0.386 32.334 31.823 0.208 0.000 0.817 594 V HN 0.798 nan 8.190 nan 0.000 0.458 595 T N -0.419 114.190 114.554 0.092 0.000 2.686 595 T HA 0.641 4.991 4.350 -0.000 0.000 0.308 595 T C -1.235 173.513 174.700 0.080 0.000 1.667 595 T CA 0.251 62.406 62.100 0.092 0.000 0.987 595 T CB 1.743 70.607 68.868 -0.006 0.000 1.652 595 T HN 0.880 nan 8.240 nan 0.000 0.496 596 R N 1.569 122.132 120.500 0.104 0.000 2.637 596 R HA 0.859 5.199 4.340 -0.000 0.000 0.291 596 R C 0.322 176.578 176.300 -0.073 0.000 0.963 596 R CA -0.628 55.478 56.100 0.010 0.000 0.901 596 R CB 0.531 30.810 30.300 -0.034 0.000 1.160 596 R HN 0.805 nan 8.270 nan 0.000 0.457 597 M N 1.263 120.718 119.600 -0.240 0.000 2.240 597 M HA 0.073 4.553 4.480 -0.000 0.000 0.317 597 M C 1.807 177.733 176.300 -0.623 0.000 1.087 597 M CA 0.744 55.632 55.300 -0.688 0.000 1.176 597 M CB 1.039 33.359 32.600 -0.466 0.000 1.439 597 M HN 0.940 nan 8.290 nan 0.000 0.452 598 T N -2.412 111.656 114.554 -0.810 0.000 2.929 598 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 598 T C 0.518 175.015 174.700 -0.339 0.000 1.085 598 T CA 0.887 62.687 62.100 -0.499 0.000 1.125 598 T CB -0.340 68.239 68.868 -0.481 0.000 0.874 598 T HN 0.773 nan 8.240 nan 0.000 0.494 599 S N -0.999 114.505 115.700 -0.327 0.000 2.537 599 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 599 S C -0.134 174.310 174.600 -0.260 0.000 1.148 599 S CA -0.787 57.258 58.200 -0.259 0.000 0.868 599 S CB 1.177 64.269 63.200 -0.181 0.000 1.115 599 S HN 0.542 nan 8.310 nan 0.000 0.461 600 G N 1.225 109.819 108.800 -0.344 0.000 2.441 600 G HA2 0.553 4.513 3.960 -0.000 0.000 0.243 600 G HA3 0.553 4.513 3.960 -0.000 0.000 0.243 600 G C -0.111 174.660 174.900 -0.216 0.000 1.281 600 G CA -0.641 44.287 45.100 -0.287 0.000 0.854 600 G HN 1.069 nan 8.290 nan 0.000 0.560 601 R N -0.415 120.097 120.500 0.019 0.000 2.709 601 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 601 R C -0.837 175.631 176.300 0.279 0.000 1.038 601 R CA -0.759 55.448 56.100 0.179 0.000 0.872 601 R CB 0.808 31.177 30.300 0.115 0.000 1.259 601 R HN 0.749 nan 8.270 nan 0.000 0.473 602 S N -0.840 115.100 115.700 0.400 0.000 2.715 602 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 602 S C 0.693 175.437 174.600 0.240 0.000 1.119 602 S CA -0.250 58.146 58.200 0.326 0.000 0.937 602 S CB 1.605 65.057 63.200 0.421 0.000 1.150 602 S HN 1.712 nan 8.310 nan 0.000 0.521 603 G N -0.190 108.714 108.800 0.173 0.000 2.249 603 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.273 603 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.273 603 G C 0.119 175.094 174.900 0.125 0.000 1.036 603 G CA 0.189 45.366 45.100 0.129 0.000 0.824 603 G HN 1.891 nan 8.290 nan 0.000 0.504 604 V N -1.811 118.184 119.914 0.135 0.000 2.904 604 V HA 0.916 5.036 4.120 -0.000 0.000 0.305 604 V C 0.964 177.144 176.094 0.144 0.000 1.067 604 V CA -0.212 62.169 62.300 0.135 0.000 1.044 604 V CB 1.800 33.713 31.823 0.149 0.000 1.050 604 V HN 1.225 nan 8.190 nan 0.000 0.475 605 G N 1.789 110.681 108.800 0.153 0.000 2.348 605 G HA2 0.623 4.583 3.960 -0.000 0.000 0.312 605 G HA3 0.623 4.583 3.960 -0.000 0.000 0.312 605 G C -0.538 174.483 174.900 0.202 0.000 1.126 605 G CA -0.062 45.142 45.100 0.174 0.000 0.865 605 G HN 1.754 nan 8.290 nan 0.000 0.474 606 V N -0.568 119.469 119.914 0.205 0.000 2.876 606 V HA 1.001 5.121 4.120 -0.000 0.000 0.312 606 V C -0.065 176.161 176.094 0.219 0.000 1.085 606 V CA -0.638 61.796 62.300 0.224 0.000 0.945 606 V CB 1.148 33.100 31.823 0.215 0.000 1.017 606 V HN 1.670 nan 8.190 nan 0.000 0.428 607 A N 2.591 125.554 122.820 0.240 0.000 2.564 607 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 607 A C -1.495 176.242 177.584 0.255 0.000 1.102 607 A CA -0.564 51.602 52.037 0.215 0.000 0.660 607 A CB 1.811 20.919 19.000 0.181 0.000 1.283 607 A HN 1.563 nan 8.150 nan 0.000 0.430 608 V N 0.473 120.515 119.914 0.213 0.000 2.487 608 V HA 0.840 4.960 4.120 -0.000 0.000 0.298 608 V C 0.104 176.311 176.094 0.189 0.000 1.028 608 V CA 0.188 62.633 62.300 0.240 0.000 0.860 608 V CB 1.479 33.421 31.823 0.198 0.000 0.991 608 V HN 1.271 nan 8.190 nan 0.000 0.427 609 T N 0.000 114.703 114.554 0.248 0.000 3.816 609 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 609 T CA 0.000 62.191 62.100 0.152 0.000 1.349 609 T CB 0.000 68.881 68.868 0.022 0.000 0.612 609 T HN 0.000 nan 8.240 nan 0.000 0.658