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 1x2r_1_A DATA FIRST_RESID 324 DATA SEQUENCE VGRLIYTAGG YFRQSLSYLE AYNPSNGSWL RLADLQVPRS GLAGCVVGGL DATA SEQUENCE LYAVGGRNNS PDGNTDSSAL DCYNPMTNQW SPCASMSVPR NRIGVGVIDG DATA SEQUENCE HIYAVGGSHG CIHHSSVERY EPERDEWHLV APMLTRRIGV GVAVLNRLLY DATA SEQUENCE AVGGFDGTNR LNSAECYYPE RNEWRMITPM NTIRSGAGVC VLHNCIYAAG DATA SEQUENCE GYDGQDQLNS VERYDVETET WTFVAPMRHH RSALGITVHQ GKIYVLGGYD DATA SEQUENCE GHTFLDSVEC YDPDSDTWSE VTRMTSGRSG VGVAVTMEPC 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 324 V HA 0.000 nan 4.120 nan 0.000 0.244 324 V C 0.000 176.099 176.094 0.008 0.000 1.182 324 V CA 0.000 62.304 62.300 0.007 0.000 1.235 324 V CB 0.000 31.833 31.823 0.017 0.000 1.184 325 G N 3.833 112.630 108.800 -0.005 0.000 2.696 325 G HA2 0.582 4.543 3.960 0.001 0.000 0.329 325 G HA3 0.582 4.543 3.960 0.001 0.000 0.329 325 G C -0.047 174.836 174.900 -0.027 0.000 0.973 325 G CA -0.704 44.380 45.100 -0.027 0.000 1.257 325 G HN 0.811 nan 8.290 nan 0.000 0.456 326 R N 1.457 121.948 120.500 -0.015 0.000 2.428 326 R HA 0.608 4.949 4.340 0.001 0.000 0.294 326 R C -0.185 176.000 176.300 -0.192 0.000 1.000 326 R CA -0.440 55.646 56.100 -0.023 0.000 0.960 326 R CB 1.596 31.935 30.300 0.064 0.000 1.076 326 R HN 0.368 nan 8.270 nan 0.000 0.475 327 L N 2.491 123.614 121.223 -0.167 0.000 2.301 327 L HA 0.543 4.883 4.340 0.001 0.000 0.264 327 L C -0.611 176.088 176.870 -0.285 0.000 1.016 327 L CA -1.368 53.249 54.840 -0.370 0.000 0.821 327 L CB 1.490 43.249 42.059 -0.501 0.000 1.346 327 L HN 0.364 nan 8.230 nan 0.000 0.429 328 I N 1.329 121.666 120.570 -0.389 0.000 2.297 328 I HA 0.247 4.417 4.170 0.001 0.000 0.291 328 I C -0.595 175.450 176.117 -0.119 0.000 1.033 328 I CA -0.011 61.177 61.300 -0.188 0.000 1.253 328 I CB 0.150 38.014 38.000 -0.228 0.000 1.396 328 I HN 0.189 nan 8.210 nan 0.000 0.476 329 Y N 3.834 124.130 120.300 -0.007 0.000 2.308 329 Y HA 0.503 5.054 4.550 0.001 0.000 0.329 329 Y C 0.884 176.860 175.900 0.127 0.000 1.111 329 Y CA -0.434 57.699 58.100 0.054 0.000 1.179 329 Y CB 1.641 40.115 38.460 0.024 0.000 1.201 329 Y HN 0.437 nan 8.280 nan 0.000 0.483 330 T N 2.891 117.636 114.554 0.319 0.000 2.809 330 T HA 0.817 5.168 4.350 0.001 0.000 0.284 330 T C -1.029 173.835 174.700 0.274 0.000 0.992 330 T CA -0.575 61.698 62.100 0.289 0.000 0.957 330 T CB 0.136 69.184 68.868 0.301 0.000 0.942 330 T HN 0.777 nan 8.240 nan 0.000 0.439 331 A N 3.629 126.597 122.820 0.246 0.000 2.342 331 A HA 0.927 5.248 4.320 0.001 0.000 0.323 331 A C 0.915 178.580 177.584 0.135 0.000 1.125 331 A CA 0.144 52.314 52.037 0.221 0.000 0.785 331 A CB 0.715 19.884 19.000 0.281 0.000 1.221 331 A HN 1.906 nan 8.150 nan 0.000 0.463 332 G N 0.925 109.770 108.800 0.074 0.000 2.569 332 G HA2 0.488 4.449 3.960 0.001 0.000 0.259 332 G HA3 0.488 4.449 3.960 0.001 0.000 0.259 332 G C 1.169 176.078 174.900 0.015 0.000 1.263 332 G CA 0.615 45.711 45.100 -0.006 0.000 0.928 332 G HN 3.127 nan 8.290 nan 0.000 0.572 333 G N -2.739 106.075 108.800 0.023 0.000 2.343 333 G HA2 0.559 4.520 3.960 0.001 0.000 0.562 333 G HA3 0.559 4.520 3.960 0.001 0.000 0.562 333 G C -0.972 173.989 174.900 0.101 0.000 1.269 333 G CA 0.303 45.453 45.100 0.084 0.000 1.011 333 G HN 2.356 nan 8.290 nan 0.000 0.498 334 Y N -0.672 119.635 120.300 0.012 0.000 2.470 334 Y HA 0.717 5.268 4.550 0.001 0.000 0.341 334 Y C -1.460 174.413 175.900 -0.045 0.000 1.021 334 Y CA -1.291 56.791 58.100 -0.031 0.000 1.025 334 Y CB 2.128 40.592 38.460 0.006 0.000 1.266 334 Y HN 1.303 nan 8.280 nan 0.000 0.448 335 F N 7.219 126.623 119.950 -0.910 0.000 3.102 335 F HA 0.382 4.910 4.527 0.001 0.000 0.359 335 F C -0.066 175.137 175.800 -0.995 0.000 1.243 335 F CA -0.983 56.422 58.000 -0.992 0.000 1.215 335 F CB 0.567 39.235 39.000 -0.554 0.000 1.549 335 F HN 0.814 nan 8.300 nan 0.000 0.657 336 R N 1.772 121.367 120.500 -1.508 0.000 3.594 336 R HA -0.238 4.102 4.340 0.001 0.000 0.317 336 R C -0.372 175.386 176.300 -0.904 0.000 0.681 336 R CA 1.992 57.471 56.100 -1.034 0.000 1.656 336 R CB -0.990 28.760 30.300 -0.916 0.000 1.720 336 R HN 0.823 nan 8.270 nan 0.000 0.480 337 Q N -0.504 118.588 119.800 -1.180 0.000 2.687 337 Q HA 0.533 4.874 4.340 0.001 0.000 0.295 337 Q C -1.355 174.245 176.000 -0.666 0.000 0.920 337 Q CA -0.822 54.539 55.803 -0.737 0.000 0.766 337 Q CB 1.450 29.974 28.738 -0.356 0.000 1.467 337 Q HN -0.015 nan 8.270 nan 0.000 0.415 338 S N 0.793 116.401 115.700 -0.154 0.000 2.568 338 S HA 0.326 4.797 4.470 0.001 0.000 0.282 338 S C -0.034 174.438 174.600 -0.214 0.000 1.338 338 S CA -0.210 57.964 58.200 -0.043 0.000 1.045 338 S CB 0.003 63.222 63.200 0.032 0.000 0.873 338 S HN 0.342 nan 8.310 nan 0.000 0.516 339 L N 1.688 122.758 121.223 -0.256 0.000 2.313 339 L HA 0.512 4.853 4.340 0.001 0.000 0.268 339 L C 0.890 177.555 176.870 -0.342 0.000 1.010 339 L CA -0.583 53.982 54.840 -0.458 0.000 0.814 339 L CB 1.680 43.252 42.059 -0.812 0.000 1.304 339 L HN 0.760 nan 8.230 nan 0.000 0.441 340 S N -1.973 113.515 115.700 -0.353 0.000 2.629 340 S HA 0.268 4.739 4.470 0.001 0.000 0.236 340 S C 0.134 174.738 174.600 0.008 0.000 1.010 340 S CA -0.601 57.502 58.200 -0.161 0.000 0.981 340 S CB -0.399 62.736 63.200 -0.109 0.000 0.919 340 S HN 0.407 nan 8.310 nan 0.000 0.514 341 Y N 1.468 121.763 120.300 -0.009 0.000 2.597 341 Y HA 0.347 4.898 4.550 0.001 0.000 0.336 341 Y C 0.063 176.007 175.900 0.074 0.000 1.216 341 Y CA -0.958 57.158 58.100 0.025 0.000 1.463 341 Y CB 0.360 38.826 38.460 0.009 0.000 1.303 341 Y HN 0.197 nan 8.280 nan 0.000 0.576 342 L N 4.289 125.681 121.223 0.281 0.000 2.446 342 L HA 0.439 4.780 4.340 0.001 0.000 0.268 342 L C -1.219 175.761 176.870 0.184 0.000 0.975 342 L CA -0.498 54.492 54.840 0.249 0.000 0.848 342 L CB 1.453 43.676 42.059 0.272 0.000 1.225 342 L HN 0.644 nan 8.230 nan 0.000 0.410 343 E N 3.420 123.745 120.200 0.209 0.000 2.343 343 E HA 0.872 5.223 4.350 0.001 0.000 0.270 343 E C -1.345 175.377 176.600 0.203 0.000 0.895 343 E CA -1.160 55.371 56.400 0.218 0.000 0.767 343 E CB 2.270 32.115 29.700 0.242 0.000 1.248 343 E HN 0.692 nan 8.360 nan 0.000 0.440 344 A N 1.871 124.723 122.820 0.053 0.000 2.356 344 A HA 0.507 4.828 4.320 0.001 0.000 0.310 344 A C -1.872 175.476 177.584 -0.394 0.000 1.075 344 A CA -0.528 51.296 52.037 -0.355 0.000 0.746 344 A CB 0.738 19.205 19.000 -0.888 0.000 1.221 344 A HN 0.600 nan 8.150 nan 0.000 0.443 345 Y N 2.827 122.593 120.300 -0.891 0.000 2.360 345 Y HA 0.543 5.093 4.550 0.001 0.000 0.337 345 Y C -0.318 175.118 175.900 -0.773 0.000 1.039 345 Y CA -1.223 56.100 58.100 -1.294 0.000 1.109 345 Y CB 1.394 38.752 38.460 -1.837 0.000 1.201 345 Y HN 0.633 nan 8.280 nan 0.000 0.458 346 N N 7.750 125.662 118.700 -1.314 0.000 2.501 346 N HA 0.317 5.058 4.740 0.001 0.000 0.245 346 N C -2.398 172.376 175.510 -1.227 0.000 0.974 346 N CA -2.366 50.096 53.050 -0.980 0.000 0.941 346 N CB 1.894 40.049 38.487 -0.553 0.000 1.122 346 N HN 0.421 nan 8.380 nan 0.000 0.507 347 P HA -0.031 nan 4.420 nan 0.000 0.219 347 P C 0.975 178.136 177.300 -0.233 0.000 1.146 347 P CA 0.982 63.767 63.100 -0.525 0.000 0.808 347 P CB 0.486 32.095 31.700 -0.152 0.000 0.779 348 S N -0.096 115.471 115.700 -0.222 0.000 2.402 348 S HA -0.118 4.353 4.470 0.001 0.000 0.229 348 S C 1.360 175.896 174.600 -0.108 0.000 1.021 348 S CA 1.678 59.811 58.200 -0.112 0.000 0.974 348 S CB -0.740 62.404 63.200 -0.094 0.000 0.800 348 S HN 0.406 nan 8.310 nan 0.000 0.484 349 N N -1.066 117.531 118.700 -0.171 0.000 2.143 349 N HA 0.271 5.011 4.740 0.001 0.000 0.222 349 N C 0.806 176.263 175.510 -0.089 0.000 1.264 349 N CA 0.540 53.527 53.050 -0.106 0.000 0.897 349 N CB -0.085 38.346 38.487 -0.094 0.000 1.092 349 N HN 0.231 nan 8.380 nan 0.000 0.516 350 G N 0.274 108.969 108.800 -0.174 0.000 2.155 350 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 350 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 350 G C 0.094 175.027 174.900 0.056 0.000 0.983 350 G CA 0.676 45.787 45.100 0.019 0.000 0.676 350 G HN 0.930 nan 8.290 nan 0.000 0.528 351 S N -1.206 114.414 115.700 -0.133 0.000 2.632 351 S HA 0.732 5.203 4.470 0.001 0.000 0.271 351 S C -0.329 174.213 174.600 -0.098 0.000 1.260 351 S CA -0.573 57.609 58.200 -0.029 0.000 1.010 351 S CB 1.619 64.788 63.200 -0.050 0.000 0.965 351 S HN 0.472 nan 8.310 nan 0.000 0.534 352 W N 0.676 122.001 121.300 0.040 0.000 2.761 352 W HA 0.702 5.362 4.660 0.001 0.000 0.340 352 W C -0.923 175.580 176.519 -0.028 0.000 1.072 352 W CA -0.865 56.497 57.345 0.030 0.000 1.215 352 W CB 1.735 31.219 29.460 0.041 0.000 1.420 352 W HN 0.537 nan 8.180 nan 0.000 0.519 353 L N 2.726 124.081 121.223 0.219 0.000 2.410 353 L HA 0.554 4.895 4.340 0.001 0.000 0.270 353 L C -0.187 176.750 176.870 0.112 0.000 0.983 353 L CA -1.228 53.675 54.840 0.105 0.000 0.822 353 L CB 2.120 44.189 42.059 0.016 0.000 1.285 353 L HN 0.341 nan 8.230 nan 0.000 0.409 354 R N 3.106 123.649 120.500 0.073 0.000 2.265 354 R HA 0.707 5.048 4.340 0.001 0.000 0.319 354 R C -1.063 175.280 176.300 0.072 0.000 1.006 354 R CA -0.308 55.824 56.100 0.053 0.000 0.880 354 R CB 0.808 31.105 30.300 -0.004 0.000 1.077 354 R HN 0.599 nan 8.270 nan 0.000 0.454 355 L N 2.286 123.565 121.223 0.093 0.000 2.391 355 L HA 0.609 4.950 4.340 0.001 0.000 0.266 355 L C 0.150 177.121 176.870 0.169 0.000 1.035 355 L CA -1.514 53.400 54.840 0.123 0.000 0.877 355 L CB 0.797 42.911 42.059 0.091 0.000 1.504 355 L HN 0.684 nan 8.230 nan 0.000 0.503 356 A N 0.361 123.328 122.820 0.244 0.000 2.566 356 A HA 0.048 4.369 4.320 0.001 0.000 0.245 356 A C -0.472 177.371 177.584 0.433 0.000 1.056 356 A CA -0.077 52.162 52.037 0.337 0.000 0.757 356 A CB -0.497 18.769 19.000 0.443 0.000 0.979 356 A HN 0.599 nan 8.150 nan 0.000 0.508 357 D N 1.160 121.734 120.400 0.290 0.000 2.382 357 D HA 0.312 4.953 4.640 0.001 0.000 0.240 357 D C 0.530 176.846 176.300 0.027 0.000 1.146 357 D CA 0.224 54.336 54.000 0.185 0.000 0.897 357 D CB 0.415 41.284 40.800 0.115 0.000 1.197 357 D HN 0.475 nan 8.370 nan 0.000 0.432 358 L N 1.935 123.016 121.223 -0.237 0.000 2.483 358 L HA -0.009 4.332 4.340 0.001 0.000 0.275 358 L C 1.894 178.533 176.870 -0.384 0.000 1.220 358 L CA 0.212 54.623 54.840 -0.714 0.000 0.833 358 L CB 0.448 42.153 42.059 -0.591 0.000 1.102 358 L HN 0.522 nan 8.230 nan 0.000 0.490 359 Q N 1.426 120.991 119.800 -0.392 0.000 2.167 359 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 359 Q C -0.411 175.504 176.000 -0.140 0.000 0.970 359 Q CA 0.887 56.589 55.803 -0.169 0.000 0.855 359 Q CB 0.428 29.100 28.738 -0.109 0.000 0.911 359 Q HN 0.511 nan 8.270 nan 0.000 0.438 360 V N 1.826 121.630 119.914 -0.183 0.000 2.686 360 V HA 0.373 4.494 4.120 0.001 0.000 0.306 360 V C -2.437 173.564 176.094 -0.155 0.000 1.065 360 V CA -2.030 60.189 62.300 -0.136 0.000 0.894 360 V CB 1.649 33.406 31.823 -0.109 0.000 1.004 360 V HN 0.132 nan 8.190 nan 0.000 0.424 361 P HA 0.343 nan 4.420 nan 0.000 0.269 361 P C -0.797 176.438 177.300 -0.108 0.000 1.209 361 P CA -0.146 62.873 63.100 -0.134 0.000 0.776 361 P CB 0.350 31.975 31.700 -0.125 0.000 0.876 362 R N -0.078 120.363 120.500 -0.098 0.000 2.644 362 R HA 0.640 4.981 4.340 0.001 0.000 0.257 362 R C -1.619 174.670 176.300 -0.018 0.000 1.082 362 R CA -0.775 55.291 56.100 -0.056 0.000 0.927 362 R CB 0.826 31.084 30.300 -0.070 0.000 1.258 362 R HN 0.444 nan 8.270 nan 0.000 0.459 363 S N -0.249 115.461 115.700 0.018 0.000 2.634 363 S HA 0.754 5.224 4.470 0.001 0.000 0.296 363 S C 0.739 175.356 174.600 0.029 0.000 1.104 363 S CA -0.244 57.986 58.200 0.051 0.000 0.920 363 S CB 1.893 65.163 63.200 0.117 0.000 1.111 363 S HN 1.601 nan 8.310 nan 0.000 0.493 364 G N 0.246 109.071 108.800 0.041 0.000 2.143 364 G HA2 -0.215 3.746 3.960 0.001 0.000 0.248 364 G HA3 -0.215 3.746 3.960 0.001 0.000 0.248 364 G C -0.087 174.841 174.900 0.046 0.000 0.991 364 G CA 0.554 45.674 45.100 0.033 0.000 0.689 364 G HN 1.410 nan 8.290 nan 0.000 0.522 365 L N -2.132 119.124 121.223 0.055 0.000 2.472 365 L HA 0.971 5.312 4.340 0.001 0.000 0.256 365 L C 0.356 177.284 176.870 0.098 0.000 1.111 365 L CA -0.617 54.261 54.840 0.064 0.000 0.800 365 L CB 1.469 43.559 42.059 0.053 0.000 1.286 365 L HN 0.753 nan 8.230 nan 0.000 0.479 366 A N -0.561 122.330 122.820 0.118 0.000 2.454 366 A HA 0.853 5.173 4.320 0.001 0.000 0.302 366 A C -0.333 177.356 177.584 0.175 0.000 1.079 366 A CA -0.113 52.012 52.037 0.147 0.000 0.731 366 A CB 1.427 20.517 19.000 0.151 0.000 1.299 366 A HN 1.057 nan 8.150 nan 0.000 0.413 367 G N -1.068 107.846 108.800 0.190 0.000 2.498 367 G HA2 0.716 4.677 3.960 0.001 0.000 0.312 367 G HA3 0.716 4.677 3.960 0.001 0.000 0.312 367 G C -0.386 174.642 174.900 0.214 0.000 1.230 367 G CA -0.046 45.184 45.100 0.218 0.000 0.968 367 G HN 2.161 nan 8.290 nan 0.000 0.481 368 C N -1.561 117.881 119.300 0.236 0.000 3.306 368 C HA 0.827 5.288 4.460 0.001 0.000 0.335 368 C C -1.153 173.987 174.990 0.251 0.000 1.382 368 C CA -0.853 58.296 59.018 0.218 0.000 1.254 368 C CB 1.109 28.969 27.740 0.200 0.000 1.555 368 C HN 0.776 nan 8.230 nan 0.000 0.463 369 V N 1.027 121.066 119.914 0.208 0.000 2.709 369 V HA 0.845 4.965 4.120 0.001 0.000 0.308 369 V C -0.757 175.452 176.094 0.192 0.000 1.062 369 V CA -0.320 62.102 62.300 0.204 0.000 0.901 369 V CB 1.840 33.725 31.823 0.103 0.000 1.003 369 V HN 0.956 nan 8.190 nan 0.000 0.425 370 V N 2.371 122.438 119.914 0.254 0.000 2.668 370 V HA 0.698 4.819 4.120 0.001 0.000 0.304 370 V C 0.687 176.871 176.094 0.149 0.000 1.071 370 V CA 0.079 62.480 62.300 0.167 0.000 0.894 370 V CB 1.517 33.409 31.823 0.116 0.000 1.008 370 V HN 1.240 nan 8.190 nan 0.000 0.425 371 G N 3.104 111.943 108.800 0.064 0.000 2.305 371 G HA2 0.072 4.033 3.960 0.001 0.000 0.287 371 G HA3 0.072 4.033 3.960 0.001 0.000 0.287 371 G C 1.262 176.170 174.900 0.014 0.000 1.036 371 G CA 1.009 46.129 45.100 0.033 0.000 0.887 371 G HN 2.511 nan 8.290 nan 0.000 0.505 372 G N -2.110 106.697 108.800 0.012 0.000 2.184 372 G HA2 -0.251 3.710 3.960 0.001 0.000 0.264 372 G HA3 -0.251 3.710 3.960 0.001 0.000 0.264 372 G C 0.413 175.263 174.900 -0.082 0.000 0.975 372 G CA 0.765 45.849 45.100 -0.026 0.000 0.642 372 G HN 1.385 nan 8.290 nan 0.000 0.536 373 L N 0.066 121.246 121.223 -0.072 0.000 2.322 373 L HA 0.727 5.068 4.340 0.001 0.000 0.279 373 L C 0.326 177.057 176.870 -0.233 0.000 1.036 373 L CA -1.273 53.437 54.840 -0.216 0.000 0.807 373 L CB 1.599 43.492 42.059 -0.277 0.000 1.226 373 L HN 0.119 nan 8.230 nan 0.000 0.433 374 L N 2.936 123.953 121.223 -0.344 0.000 2.292 374 L HA 0.408 4.749 4.340 0.001 0.000 0.284 374 L C -1.193 175.518 176.870 -0.265 0.000 1.065 374 L CA 0.279 54.981 54.840 -0.230 0.000 0.806 374 L CB 0.562 42.441 42.059 -0.300 0.000 1.175 374 L HN 0.249 nan 8.230 nan 0.000 0.431 375 Y N 3.663 124.027 120.300 0.107 0.000 2.393 375 Y HA 0.729 5.280 4.550 0.001 0.000 0.341 375 Y C 0.141 176.192 175.900 0.251 0.000 0.988 375 Y CA -0.679 57.534 58.100 0.189 0.000 1.078 375 Y CB 2.021 40.555 38.460 0.124 0.000 1.203 375 Y HN 0.729 nan 8.280 nan 0.000 0.453 376 A N 3.123 126.215 122.820 0.453 0.000 2.287 376 A HA 0.783 5.104 4.320 0.001 0.000 0.317 376 A C -1.390 176.323 177.584 0.215 0.000 1.220 376 A CA -0.627 51.588 52.037 0.296 0.000 0.835 376 A CB 0.384 19.490 19.000 0.178 0.000 1.180 376 A HN 0.506 nan 8.150 nan 0.000 0.500 377 V N 2.605 122.623 119.914 0.173 0.000 2.487 377 V HA 0.765 4.886 4.120 0.001 0.000 0.298 377 V C 1.018 177.148 176.094 0.059 0.000 1.028 377 V CA 0.345 62.723 62.300 0.129 0.000 0.860 377 V CB 0.487 32.416 31.823 0.177 0.000 0.991 377 V HN 2.050 nan 8.190 nan 0.000 0.427 378 G N 3.422 112.221 108.800 -0.002 0.000 2.564 378 G HA2 0.310 4.271 3.960 0.001 0.000 0.273 378 G HA3 0.310 4.271 3.960 0.001 0.000 0.273 378 G C 0.629 175.520 174.900 -0.015 0.000 1.242 378 G CA 0.108 45.189 45.100 -0.030 0.000 0.951 378 G HN 2.626 nan 8.290 nan 0.000 0.564 379 G N -1.384 107.411 108.800 -0.008 0.000 2.500 379 G HA2 0.417 4.378 3.960 0.001 0.000 0.209 379 G HA3 0.417 4.378 3.960 0.001 0.000 0.209 379 G C -0.282 174.606 174.900 -0.020 0.000 1.283 379 G CA 0.888 45.985 45.100 -0.005 0.000 0.960 379 G HN 2.017 nan 8.290 nan 0.000 0.528 380 R N -0.331 120.157 120.500 -0.020 0.000 2.604 380 R HA 0.482 4.823 4.340 0.001 0.000 0.270 380 R C -1.425 174.863 176.300 -0.019 0.000 1.052 380 R CA -0.778 55.308 56.100 -0.024 0.000 0.902 380 R CB 1.380 31.665 30.300 -0.025 0.000 1.233 380 R HN 0.696 nan 8.270 nan 0.000 0.455 381 N N 2.810 121.495 118.700 -0.025 0.000 2.558 381 N HA 0.056 4.796 4.740 0.001 0.000 0.233 381 N C -1.266 174.241 175.510 -0.006 0.000 1.038 381 N CA -0.268 52.769 53.050 -0.022 0.000 0.934 381 N CB 0.726 39.188 38.487 -0.041 0.000 1.175 381 N HN 0.503 nan 8.380 nan 0.000 0.512 382 N N 2.342 121.061 118.700 0.031 0.000 2.602 382 N HA 0.114 4.855 4.740 0.001 0.000 0.238 382 N C -0.830 174.715 175.510 0.058 0.000 1.084 382 N CA -0.145 52.937 53.050 0.054 0.000 0.952 382 N CB 0.143 38.685 38.487 0.093 0.000 1.244 382 N HN 0.562 nan 8.380 nan 0.000 0.512 383 S N 2.962 118.662 115.700 0.000 0.000 2.767 383 S HA 0.617 5.088 4.470 0.001 0.000 0.300 383 S C -1.565 173.013 174.600 -0.036 0.000 1.123 383 S CA -0.994 57.185 58.200 -0.035 0.000 0.992 383 S CB 1.868 65.039 63.200 -0.048 0.000 1.138 383 S HN 0.320 nan 8.310 nan 0.000 0.550 384 P HA 0.023 nan 4.420 nan 0.000 0.221 384 P C 0.081 177.357 177.300 -0.039 0.000 1.150 384 P CA 1.073 64.142 63.100 -0.052 0.000 0.800 384 P CB -0.073 31.588 31.700 -0.065 0.000 0.787 385 D N -0.332 120.046 120.400 -0.037 0.000 2.339 385 D HA 0.259 4.900 4.640 0.001 0.000 0.217 385 D C 1.289 177.573 176.300 -0.026 0.000 1.050 385 D CA 0.616 54.597 54.000 -0.030 0.000 0.856 385 D CB 0.880 41.662 40.800 -0.030 0.000 0.922 385 D HN 0.246 nan 8.370 nan 0.000 0.518 386 G N 0.135 108.920 108.800 -0.025 0.000 2.337 386 G HA2 0.056 4.016 3.960 0.001 0.000 0.298 386 G HA3 0.056 4.016 3.960 0.001 0.000 0.298 386 G C -1.721 173.167 174.900 -0.019 0.000 1.335 386 G CA -0.872 44.215 45.100 -0.021 0.000 0.875 386 G HN -0.098 nan 8.290 nan 0.000 0.579 387 N N 0.395 119.084 118.700 -0.018 0.000 2.442 387 N HA 0.628 5.369 4.740 0.001 0.000 0.274 387 N C -1.157 174.346 175.510 -0.012 0.000 1.002 387 N CA -0.207 52.833 53.050 -0.017 0.000 0.910 387 N CB 2.019 40.492 38.487 -0.024 0.000 1.244 387 N HN 0.475 nan 8.380 nan 0.000 0.492 388 T N 1.100 115.646 114.554 -0.014 0.000 2.892 388 T HA 0.242 4.593 4.350 0.001 0.000 0.311 388 T C -0.482 174.207 174.700 -0.018 0.000 1.033 388 T CA -0.724 61.369 62.100 -0.012 0.000 0.991 388 T CB 1.160 70.015 68.868 -0.021 0.000 0.981 388 T HN 0.206 nan 8.240 nan 0.000 0.457 389 D N 2.124 122.522 120.400 -0.004 0.000 2.399 389 D HA 0.172 4.813 4.640 0.001 0.000 0.241 389 D C 0.184 176.444 176.300 -0.066 0.000 1.133 389 D CA 0.297 54.284 54.000 -0.021 0.000 0.890 389 D CB 1.268 42.079 40.800 0.018 0.000 1.201 389 D HN 0.403 nan 8.370 nan 0.000 0.432 390 S N -0.345 115.312 115.700 -0.071 0.000 2.475 390 S HA 0.290 4.761 4.470 0.001 0.000 0.298 390 S C 0.615 175.142 174.600 -0.123 0.000 1.119 390 S CA -0.683 57.464 58.200 -0.090 0.000 1.085 390 S CB 0.891 64.049 63.200 -0.070 0.000 1.028 390 S HN 0.378 nan 8.310 nan 0.000 0.489 391 S N 3.086 118.697 115.700 -0.150 0.000 2.578 391 S HA 0.481 4.952 4.470 0.001 0.000 0.231 391 S C 0.553 175.039 174.600 -0.190 0.000 0.994 391 S CA -0.148 57.926 58.200 -0.209 0.000 0.956 391 S CB 0.032 63.094 63.200 -0.231 0.000 0.870 391 S HN 0.928 nan 8.310 nan 0.000 0.494 392 A N 1.638 124.389 122.820 -0.114 0.000 2.407 392 A HA 0.659 4.980 4.320 0.001 0.000 0.248 392 A C -0.455 177.122 177.584 -0.011 0.000 1.082 392 A CA -0.353 51.649 52.037 -0.059 0.000 0.785 392 A CB 0.245 19.218 19.000 -0.045 0.000 1.020 392 A HN 0.681 nan 8.150 nan 0.000 0.489 393 L N 2.390 123.650 121.223 0.060 0.000 2.372 393 L HA 0.554 4.894 4.340 0.001 0.000 0.274 393 L C -1.455 175.517 176.870 0.170 0.000 0.988 393 L CA -0.147 54.781 54.840 0.147 0.000 0.833 393 L CB 1.713 43.888 42.059 0.193 0.000 1.236 393 L HN 0.679 nan 8.230 nan 0.000 0.410 394 D N 3.731 124.268 120.400 0.229 0.000 2.481 394 D HA 0.367 5.007 4.640 0.001 0.000 0.244 394 D C -1.297 175.255 176.300 0.420 0.000 1.057 394 D CA -0.175 53.999 54.000 0.290 0.000 0.848 394 D CB 2.482 43.389 40.800 0.179 0.000 1.388 394 D HN 0.561 nan 8.370 nan 0.000 0.475 395 C N 2.885 122.365 119.300 0.299 0.000 2.379 395 C HA 0.515 4.976 4.460 0.001 0.000 0.323 395 C C -1.015 173.882 174.990 -0.154 0.000 1.262 395 C CA -0.612 58.346 59.018 -0.101 0.000 1.581 395 C CB -0.370 27.178 27.740 -0.320 0.000 2.221 395 C HN 0.616 nan 8.230 nan 0.000 0.497 396 Y N 6.170 126.044 120.300 -0.710 0.000 2.328 396 Y HA 0.481 5.031 4.550 0.001 0.000 0.337 396 Y C -0.139 175.371 175.900 -0.650 0.000 0.966 396 Y CA -0.228 57.244 58.100 -1.047 0.000 1.136 396 Y CB 0.611 37.959 38.460 -1.853 0.000 1.170 396 Y HN 0.780 nan 8.280 nan 0.000 0.470 397 N N 8.251 126.301 118.700 -1.083 0.000 2.457 397 N HA 0.320 5.061 4.740 0.001 0.000 0.250 397 N C -2.321 172.594 175.510 -0.991 0.000 0.982 397 N CA -2.569 50.009 53.050 -0.786 0.000 0.941 397 N CB 1.926 40.131 38.487 -0.469 0.000 1.120 397 N HN 0.407 nan 8.380 nan 0.000 0.505 398 P HA -0.084 nan 4.420 nan 0.000 0.218 398 P C 1.479 178.643 177.300 -0.226 0.000 1.148 398 P CA 1.121 64.023 63.100 -0.331 0.000 0.822 398 P CB 0.253 31.913 31.700 -0.067 0.000 0.784 399 M N -1.367 118.097 119.600 -0.228 0.000 2.374 399 M HA -0.033 4.448 4.480 0.001 0.000 0.264 399 M C 1.526 177.736 176.300 -0.150 0.000 1.067 399 M CA 1.877 57.088 55.300 -0.148 0.000 1.103 399 M CB -1.672 30.852 32.600 -0.127 0.000 1.402 399 M HN 0.122 nan 8.290 nan 0.000 0.444 400 T N -4.982 109.434 114.554 -0.229 0.000 2.958 400 T HA 0.143 4.494 4.350 0.001 0.000 0.256 400 T C 0.730 175.323 174.700 -0.178 0.000 0.983 400 T CA 0.277 62.272 62.100 -0.176 0.000 0.924 400 T CB -0.085 68.680 68.868 -0.171 0.000 1.136 400 T HN 0.259 nan 8.240 nan 0.000 0.506 401 N N 1.535 120.043 118.700 -0.319 0.000 2.740 401 N HA -0.179 4.562 4.740 0.001 0.000 0.248 401 N C -0.834 174.641 175.510 -0.058 0.000 1.062 401 N CA 0.717 53.676 53.050 -0.152 0.000 0.704 401 N CB -1.488 37.046 38.487 0.079 0.000 0.968 401 N HN 0.809 nan 8.380 nan 0.000 0.547 402 Q N -0.610 119.014 119.800 -0.294 0.000 2.397 402 Q HA 0.460 4.801 4.340 0.001 0.000 0.275 402 Q C -0.929 174.994 176.000 -0.129 0.000 1.090 402 Q CA -0.701 55.058 55.803 -0.074 0.000 0.809 402 Q CB 1.131 29.841 28.738 -0.047 0.000 1.362 402 Q HN 0.303 nan 8.270 nan 0.000 0.431 403 W N 0.723 122.083 121.300 0.100 0.000 2.438 403 W HA 0.498 5.159 4.660 0.001 0.000 0.324 403 W C -0.168 176.370 176.519 0.031 0.000 1.119 403 W CA -0.168 57.234 57.345 0.095 0.000 1.221 403 W CB 1.798 31.332 29.460 0.123 0.000 1.253 403 W HN 0.358 nan 8.180 nan 0.000 0.555 404 S N 3.088 118.949 115.700 0.268 0.000 2.557 404 S HA 0.473 4.943 4.470 0.001 0.000 0.291 404 S C -2.630 172.076 174.600 0.177 0.000 1.116 404 S CA -1.275 57.021 58.200 0.161 0.000 0.992 404 S CB 1.816 65.060 63.200 0.072 0.000 1.028 404 S HN 0.083 nan 8.310 nan 0.000 0.484 405 P HA 0.405 nan 4.420 nan 0.000 0.271 405 P C -0.772 176.610 177.300 0.137 0.000 1.218 405 P CA -0.290 62.887 63.100 0.128 0.000 0.780 405 P CB 0.424 32.177 31.700 0.089 0.000 0.901 406 C N 1.136 120.526 119.300 0.150 0.000 2.967 406 C HA 0.782 5.243 4.460 0.001 0.000 0.372 406 C C 0.472 175.568 174.990 0.177 0.000 1.455 406 C CA -0.529 58.594 59.018 0.175 0.000 1.638 406 C CB 1.333 29.174 27.740 0.167 0.000 2.096 406 C HN 0.605 nan 8.230 nan 0.000 0.466 407 A N 1.356 124.324 122.820 0.247 0.000 2.511 407 A HA 0.446 4.767 4.320 0.001 0.000 0.242 407 A C 0.374 178.160 177.584 0.335 0.000 1.069 407 A CA 0.443 52.654 52.037 0.290 0.000 0.763 407 A CB -0.084 19.147 19.000 0.386 0.000 1.001 407 A HN 0.832 nan 8.150 nan 0.000 0.498 408 S N 1.893 117.685 115.700 0.153 0.000 2.617 408 S HA 0.434 4.905 4.470 0.001 0.000 0.269 408 S C 0.562 174.979 174.600 -0.304 0.000 1.292 408 S CA -0.406 57.773 58.200 -0.036 0.000 1.010 408 S CB 0.634 63.793 63.200 -0.069 0.000 0.944 408 S HN 0.673 nan 8.310 nan 0.000 0.536 409 M N 1.702 120.896 119.600 -0.677 0.000 2.157 409 M HA 0.079 4.559 4.480 0.001 0.000 0.304 409 M C 1.815 177.826 176.300 -0.482 0.000 1.171 409 M CA -0.198 54.497 55.300 -1.009 0.000 1.157 409 M CB 0.278 32.246 32.600 -1.053 0.000 1.403 409 M HN 0.871 nan 8.290 nan 0.000 0.473 410 S N -0.343 115.121 115.700 -0.393 0.000 2.442 410 S HA 0.031 4.501 4.470 0.001 0.000 0.236 410 S C 0.435 174.901 174.600 -0.223 0.000 1.007 410 S CA 0.454 58.521 58.200 -0.222 0.000 0.965 410 S CB -0.153 62.954 63.200 -0.156 0.000 0.773 410 S HN 0.600 nan 8.310 nan 0.000 0.504 411 V N 0.784 120.520 119.914 -0.297 0.000 3.178 411 V HA 0.551 4.671 4.120 0.001 0.000 0.302 411 V C -3.063 172.857 176.094 -0.291 0.000 1.262 411 V CA -2.389 59.742 62.300 -0.281 0.000 1.030 411 V CB 2.074 33.712 31.823 -0.308 0.000 1.074 411 V HN 0.019 nan 8.190 nan 0.000 0.438 412 P HA 0.448 nan 4.420 nan 0.000 0.271 412 P C -1.452 175.821 177.300 -0.046 0.000 1.216 412 P CA -0.053 62.900 63.100 -0.244 0.000 0.776 412 P CB 0.278 31.740 31.700 -0.396 0.000 0.881 413 R N 1.848 122.326 120.500 -0.037 0.000 2.545 413 R HA 0.316 4.657 4.340 0.001 0.000 0.289 413 R C -0.608 175.707 176.300 0.025 0.000 1.327 413 R CA -0.657 55.477 56.100 0.057 0.000 1.040 413 R CB 0.803 31.114 30.300 0.019 0.000 1.176 413 R HN 0.377 nan 8.270 nan 0.000 0.518 414 N N 1.484 120.197 118.700 0.022 0.000 2.509 414 N HA 0.179 4.920 4.740 0.001 0.000 0.287 414 N C -0.208 175.317 175.510 0.025 0.000 1.121 414 N CA -0.229 52.825 53.050 0.008 0.000 0.977 414 N CB 0.664 39.144 38.487 -0.012 0.000 1.167 414 N HN 0.462 nan 8.380 nan 0.000 0.476 415 R N 0.357 120.875 120.500 0.030 0.000 3.267 415 R HA -0.192 4.149 4.340 0.001 0.000 0.254 415 R C -0.191 176.152 176.300 0.071 0.000 0.993 415 R CA 0.276 56.404 56.100 0.048 0.000 0.670 415 R CB -2.012 28.314 30.300 0.042 0.000 1.125 415 R HN 0.630 nan 8.270 nan 0.000 0.434 416 I N -0.202 120.412 120.570 0.073 0.000 2.886 416 I HA 0.431 4.602 4.170 0.001 0.000 0.299 416 I C 0.839 177.021 176.117 0.108 0.000 1.044 416 I CA 0.098 61.451 61.300 0.088 0.000 1.310 416 I CB 1.084 39.127 38.000 0.072 0.000 1.441 416 I HN 0.251 nan 8.210 nan 0.000 0.578 417 G N 4.884 113.758 108.800 0.124 0.000 2.513 417 G HA2 0.611 4.571 3.960 0.001 0.000 0.317 417 G HA3 0.611 4.571 3.960 0.001 0.000 0.317 417 G C -1.656 173.348 174.900 0.174 0.000 1.277 417 G CA -0.327 44.861 45.100 0.148 0.000 0.955 417 G HN 0.483 nan 8.290 nan 0.000 0.484 418 V N 0.347 120.374 119.914 0.189 0.000 2.876 418 V HA 0.961 5.082 4.120 0.001 0.000 0.312 418 V C 0.410 176.636 176.094 0.220 0.000 1.085 418 V CA -0.192 62.238 62.300 0.217 0.000 0.945 418 V CB 2.228 34.177 31.823 0.210 0.000 1.017 418 V HN 1.195 nan 8.190 nan 0.000 0.428 419 G N 1.692 110.641 108.800 0.249 0.000 2.696 419 G HA2 0.644 4.604 3.960 0.001 0.000 0.295 419 G HA3 0.644 4.604 3.960 0.001 0.000 0.295 419 G C -1.946 173.114 174.900 0.267 0.000 1.398 419 G CA -0.494 44.740 45.100 0.223 0.000 0.920 419 G HN 0.549 nan 8.290 nan 0.000 0.492 420 V N 1.928 121.971 119.914 0.215 0.000 2.448 420 V HA 0.557 4.678 4.120 0.001 0.000 0.295 420 V C -0.272 175.944 176.094 0.204 0.000 1.025 420 V CA -0.560 61.870 62.300 0.216 0.000 0.859 420 V CB 1.392 33.298 31.823 0.137 0.000 0.988 420 V HN 0.611 nan 8.190 nan 0.000 0.431 421 I N 3.373 124.116 120.570 0.288 0.000 2.447 421 I HA 0.383 4.554 4.170 0.001 0.000 0.287 421 I C 0.010 176.270 176.117 0.238 0.000 1.023 421 I CA -0.508 60.938 61.300 0.243 0.000 1.083 421 I CB 1.698 39.860 38.000 0.270 0.000 1.245 421 I HN 0.673 nan 8.210 nan 0.000 0.434 422 D N 5.546 126.018 120.400 0.120 0.000 2.704 422 D HA -0.202 4.439 4.640 0.001 0.000 0.232 422 D C 1.129 177.294 176.300 -0.226 0.000 1.183 422 D CA 1.636 55.658 54.000 0.037 0.000 0.647 422 D CB -0.642 40.244 40.800 0.143 0.000 1.013 422 D HN 1.118 nan 8.370 nan 0.000 0.415 423 G N 0.136 108.814 108.800 -0.202 0.000 2.155 423 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 423 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 423 G C 0.091 174.688 174.900 -0.506 0.000 0.983 423 G CA 0.675 45.570 45.100 -0.342 0.000 0.676 423 G HN 0.769 nan 8.290 nan 0.000 0.528 424 H N -1.083 117.973 119.070 -0.022 0.000 2.495 424 H HA 0.644 5.201 4.556 0.001 0.000 0.348 424 H C -0.193 175.092 175.328 -0.072 0.000 1.113 424 H CA -1.063 54.913 56.048 -0.120 0.000 1.195 424 H CB 1.347 31.020 29.762 -0.149 0.000 1.521 424 H HN 0.120 nan 8.280 nan 0.000 0.509 425 I N 3.122 123.652 120.570 -0.067 0.000 2.325 425 I HA 0.088 4.259 4.170 0.001 0.000 0.291 425 I C -0.618 175.506 176.117 0.011 0.000 1.019 425 I CA -0.204 61.094 61.300 -0.002 0.000 1.302 425 I CB -0.097 37.840 38.000 -0.104 0.000 1.401 425 I HN 0.506 nan 8.210 nan 0.000 0.485 426 Y N 4.812 125.211 120.300 0.164 0.000 2.335 426 Y HA 0.666 5.217 4.550 0.001 0.000 0.339 426 Y C 0.436 176.483 175.900 0.245 0.000 0.987 426 Y CA -0.795 57.424 58.100 0.199 0.000 1.140 426 Y CB 1.496 40.023 38.460 0.111 0.000 1.173 426 Y HN 0.638 nan 8.280 nan 0.000 0.486 427 A N 4.001 127.068 122.820 0.412 0.000 2.260 427 A HA 0.724 5.044 4.320 0.001 0.000 0.314 427 A C -1.093 176.604 177.584 0.187 0.000 1.257 427 A CA -0.577 51.611 52.037 0.252 0.000 0.871 427 A CB 0.316 19.365 19.000 0.080 0.000 1.166 427 A HN 0.529 nan 8.150 nan 0.000 0.522 428 V N 3.035 123.049 119.914 0.167 0.000 2.495 428 V HA 0.703 4.824 4.120 0.001 0.000 0.298 428 V C 1.118 177.265 176.094 0.088 0.000 1.031 428 V CA 0.481 62.862 62.300 0.134 0.000 0.871 428 V CB 0.600 32.528 31.823 0.175 0.000 0.988 428 V HN 1.904 nan 8.190 nan 0.000 0.432 429 G N 3.753 112.589 108.800 0.060 0.000 2.614 429 G HA2 0.263 4.224 3.960 0.001 0.000 0.303 429 G HA3 0.263 4.224 3.960 0.001 0.000 0.303 429 G C 0.681 175.686 174.900 0.174 0.000 1.270 429 G CA 0.113 45.274 45.100 0.102 0.000 0.988 429 G HN 2.608 nan 8.290 nan 0.000 0.551 430 G N -2.681 106.203 108.800 0.140 0.000 2.655 430 G HA2 0.476 4.436 3.960 0.001 0.000 0.680 430 G HA3 0.476 4.436 3.960 0.001 0.000 0.680 430 G C 0.026 174.927 174.900 0.001 0.000 1.302 430 G CA 0.816 45.985 45.100 0.116 0.000 0.872 430 G HN 2.784 nan 8.290 nan 0.000 0.540 431 S N -1.224 114.426 115.700 -0.083 0.000 2.638 431 S HA 0.807 5.277 4.470 0.001 0.000 0.302 431 S C -0.574 173.917 174.600 -0.182 0.000 1.096 431 S CA 0.008 58.026 58.200 -0.304 0.000 0.953 431 S CB 2.187 65.250 63.200 -0.227 0.000 1.107 431 S HN 1.662 nan 8.310 nan 0.000 0.503 432 H N 0.019 118.857 119.070 -0.386 0.000 3.036 432 H HA 0.481 5.038 4.556 0.001 0.000 0.295 432 H C 0.853 176.068 175.328 -0.190 0.000 1.124 432 H CA -0.103 55.842 56.048 -0.172 0.000 1.507 432 H CB 0.071 29.812 29.762 -0.035 0.000 1.591 432 H HN 1.298 nan 8.280 nan 0.000 0.510 433 G N 1.967 110.717 108.800 -0.084 0.000 2.583 433 G HA2 -0.443 3.518 3.960 0.001 0.000 0.292 433 G HA3 -0.443 3.518 3.960 0.001 0.000 0.292 433 G C 1.358 176.115 174.900 -0.238 0.000 1.203 433 G CA 0.464 45.455 45.100 -0.181 0.000 0.987 433 G HN 1.007 nan 8.290 nan 0.000 0.554 434 C N 0.383 119.538 119.300 -0.242 0.000 2.626 434 C HA 0.686 5.147 4.460 0.001 0.000 0.266 434 C C 1.469 176.221 174.990 -0.397 0.000 1.317 434 C CA -0.513 58.362 59.018 -0.239 0.000 1.716 434 C CB -1.763 25.918 27.740 -0.098 0.000 1.819 434 C HN 0.497 nan 8.230 nan 0.000 0.578 435 I N 2.180 122.496 120.570 -0.425 0.000 2.371 435 I HA 0.213 4.384 4.170 0.001 0.000 0.290 435 I C -0.412 175.325 176.117 -0.634 0.000 1.028 435 I CA 0.053 61.122 61.300 -0.385 0.000 1.345 435 I CB 0.403 38.257 38.000 -0.244 0.000 1.407 435 I HN 0.296 nan 8.210 nan 0.000 0.501 436 H N 4.792 123.739 119.070 -0.204 0.000 2.581 436 H HA 0.361 4.918 4.556 0.001 0.000 0.308 436 H C -0.441 174.800 175.328 -0.145 0.000 1.040 436 H CA -0.657 55.268 56.048 -0.205 0.000 1.231 436 H CB 0.397 30.073 29.762 -0.144 0.000 1.396 436 H HN 0.402 nan 8.280 nan 0.000 0.467 437 H N 1.062 120.156 119.070 0.041 0.000 2.652 437 H HA 0.082 4.639 4.556 0.001 0.000 0.349 437 H C 0.750 176.062 175.328 -0.026 0.000 1.099 437 H CA 0.070 56.119 56.048 0.003 0.000 1.417 437 H CB 1.425 31.180 29.762 -0.011 0.000 1.457 437 H HN 0.766 nan 8.280 nan 0.000 0.568 438 S N 0.318 116.070 115.700 0.088 0.000 2.559 438 S HA 0.033 4.504 4.470 0.001 0.000 0.226 438 S C 0.752 175.312 174.600 -0.066 0.000 1.030 438 S CA -0.115 58.060 58.200 -0.041 0.000 0.956 438 S CB 0.037 63.197 63.200 -0.067 0.000 0.900 438 S HN 0.589 nan 8.310 nan 0.000 0.510 439 S N 1.309 116.999 115.700 -0.016 0.000 2.576 439 S HA 0.559 5.029 4.470 0.001 0.000 0.272 439 S C -0.188 174.397 174.600 -0.025 0.000 1.352 439 S CA -0.411 57.766 58.200 -0.038 0.000 1.021 439 S CB 0.814 63.957 63.200 -0.094 0.000 0.887 439 S HN 0.397 nan 8.310 nan 0.000 0.542 440 V N 2.489 122.422 119.914 0.033 0.000 2.808 440 V HA 0.613 4.734 4.120 0.001 0.000 0.308 440 V C -0.521 175.645 176.094 0.120 0.000 1.099 440 V CA -0.774 61.590 62.300 0.105 0.000 0.920 440 V CB 1.774 33.730 31.823 0.221 0.000 1.014 440 V HN 1.108 nan 8.190 nan 0.000 0.425 441 E N 3.385 123.675 120.200 0.149 0.000 2.393 441 E HA 0.746 5.097 4.350 0.001 0.000 0.273 441 E C -1.088 175.690 176.600 0.296 0.000 0.918 441 E CA -1.226 55.296 56.400 0.204 0.000 0.773 441 E CB 3.156 32.949 29.700 0.155 0.000 1.275 441 E HN 0.552 nan 8.360 nan 0.000 0.451 442 R N 1.625 122.238 120.500 0.189 0.000 2.534 442 R HA 0.298 4.639 4.340 0.001 0.000 0.301 442 R C -1.815 174.381 176.300 -0.173 0.000 0.961 442 R CA -0.703 55.293 56.100 -0.174 0.000 0.871 442 R CB 1.262 31.244 30.300 -0.530 0.000 1.170 442 R HN 0.684 nan 8.270 nan 0.000 0.446 443 Y N 2.583 122.438 120.300 -0.741 0.000 2.342 443 Y HA 0.291 4.842 4.550 0.001 0.000 0.334 443 Y C -0.948 174.606 175.900 -0.577 0.000 1.067 443 Y CA -0.574 56.832 58.100 -1.157 0.000 1.128 443 Y CB 1.591 38.810 38.460 -2.068 0.000 1.200 443 Y HN 0.585 nan 8.280 nan 0.000 0.464 444 E N 7.995 127.528 120.200 -1.112 0.000 2.149 444 E HA 0.223 4.574 4.350 0.001 0.000 0.255 444 E C -2.313 173.639 176.600 -1.080 0.000 0.888 444 E CA -1.942 54.040 56.400 -0.697 0.000 0.742 444 E CB 1.576 31.070 29.700 -0.343 0.000 1.164 444 E HN 0.530 nan 8.360 nan 0.000 0.422 445 P HA -0.252 nan 4.420 nan 0.000 0.214 445 P C 1.113 178.271 177.300 -0.237 0.000 1.169 445 P CA 1.222 64.057 63.100 -0.442 0.000 0.908 445 P CB 0.339 31.964 31.700 -0.124 0.000 0.791 446 E N -0.520 119.575 120.200 -0.175 0.000 2.118 446 E HA -0.178 4.172 4.350 0.001 0.000 0.195 446 E C 1.994 178.533 176.600 -0.103 0.000 0.992 446 E CA 1.290 57.631 56.400 -0.098 0.000 0.804 446 E CB -0.496 29.160 29.700 -0.073 0.000 0.741 446 E HN 0.329 nan 8.360 nan 0.000 0.458 447 R N 0.500 120.903 120.500 -0.162 0.000 2.276 447 R HA -0.018 4.323 4.340 0.001 0.000 0.196 447 R C 0.049 176.262 176.300 -0.146 0.000 0.961 447 R CA 0.424 56.448 56.100 -0.125 0.000 1.024 447 R CB 0.076 30.312 30.300 -0.107 0.000 0.940 447 R HN -0.002 nan 8.270 nan 0.000 0.480 448 D N 1.902 122.148 120.400 -0.256 0.000 2.735 448 D HA -0.188 4.452 4.640 0.001 0.000 0.235 448 D C -1.272 174.982 176.300 -0.077 0.000 1.175 448 D CA 1.039 54.958 54.000 -0.134 0.000 0.683 448 D CB -0.732 40.114 40.800 0.076 0.000 1.008 448 D HN 0.408 nan 8.370 nan 0.000 0.416 449 E N -0.268 119.738 120.200 -0.323 0.000 2.331 449 E HA 0.528 4.879 4.350 0.001 0.000 0.275 449 E C -0.686 175.711 176.600 -0.339 0.000 0.895 449 E CA -0.902 55.370 56.400 -0.214 0.000 0.753 449 E CB 0.983 30.560 29.700 -0.205 0.000 1.216 449 E HN 0.170 nan 8.360 nan 0.000 0.434 450 W N 1.342 122.500 121.300 -0.237 0.000 2.570 450 W HA 0.415 5.075 4.660 0.001 0.000 0.337 450 W C -0.010 176.196 176.519 -0.521 0.000 1.067 450 W CA -0.236 56.992 57.345 -0.195 0.000 1.229 450 W CB 1.271 30.700 29.460 -0.052 0.000 1.355 450 W HN 0.369 nan 8.180 nan 0.000 0.555 451 H N 2.548 121.775 119.070 0.261 0.000 2.954 451 H HA 0.324 4.881 4.556 0.001 0.000 0.361 451 H C -0.688 174.714 175.328 0.123 0.000 1.122 451 H CA -0.937 55.191 56.048 0.132 0.000 1.217 451 H CB 1.485 31.274 29.762 0.045 0.000 1.776 451 H HN 0.160 nan 8.280 nan 0.000 0.533 452 L N 2.818 124.169 121.223 0.214 0.000 2.426 452 L HA 0.213 4.554 4.340 0.001 0.000 0.271 452 L C 0.961 177.921 176.870 0.149 0.000 1.169 452 L CA -0.232 54.696 54.840 0.145 0.000 0.836 452 L CB 0.569 42.685 42.059 0.096 0.000 1.112 452 L HN 0.372 nan 8.230 nan 0.000 0.465 453 V N 0.353 120.360 119.914 0.154 0.000 3.285 453 V HA 0.784 4.905 4.120 0.001 0.000 0.302 453 V C 0.249 176.472 176.094 0.216 0.000 1.247 453 V CA -0.991 61.420 62.300 0.186 0.000 1.035 453 V CB 1.290 33.233 31.823 0.201 0.000 1.223 453 V HN 0.784 nan 8.190 nan 0.000 0.475 454 A N 2.195 125.201 122.820 0.311 0.000 2.511 454 A HA 0.567 4.888 4.320 0.001 0.000 0.242 454 A C -1.947 175.886 177.584 0.416 0.000 1.069 454 A CA -0.755 51.504 52.037 0.370 0.000 0.763 454 A CB -0.848 18.448 19.000 0.494 0.000 1.001 454 A HN 0.817 nan 8.150 nan 0.000 0.498 455 P HA 0.220 nan 4.420 nan 0.000 0.276 455 P C -0.092 177.073 177.300 -0.225 0.000 1.244 455 P CA -0.296 62.828 63.100 0.040 0.000 0.801 455 P CB 0.637 32.344 31.700 0.011 0.000 1.006 456 M N 1.125 120.343 119.600 -0.636 0.000 2.184 456 M HA 0.051 4.532 4.480 0.001 0.000 0.296 456 M C 1.611 177.649 176.300 -0.437 0.000 1.165 456 M CA 0.268 54.916 55.300 -1.087 0.000 1.175 456 M CB -0.055 31.957 32.600 -0.980 0.000 1.392 456 M HN 0.250 nan 8.290 nan 0.000 0.457 457 L N -0.136 120.902 121.223 -0.309 0.000 2.492 457 L HA 0.060 4.400 4.340 0.001 0.000 0.223 457 L C 0.231 177.034 176.870 -0.111 0.000 1.132 457 L CA 0.489 55.267 54.840 -0.105 0.000 0.850 457 L CB -0.582 41.473 42.059 -0.007 0.000 0.966 457 L HN 0.699 nan 8.230 nan 0.000 0.454 458 T N -0.809 113.642 114.554 -0.171 0.000 2.909 458 T HA 0.396 4.746 4.350 0.001 0.000 0.299 458 T C -0.281 174.334 174.700 -0.142 0.000 1.073 458 T CA -0.748 61.272 62.100 -0.133 0.000 0.999 458 T CB 2.243 71.044 68.868 -0.112 0.000 1.098 458 T HN -0.014 nan 8.240 nan 0.000 0.477 459 R N 1.696 122.131 120.500 -0.110 0.000 2.389 459 R HA 0.536 4.876 4.340 0.001 0.000 0.295 459 R C -0.072 176.179 176.300 -0.081 0.000 1.075 459 R CA -0.193 55.861 56.100 -0.077 0.000 1.005 459 R CB 0.576 30.837 30.300 -0.064 0.000 0.987 459 R HN 0.415 nan 8.270 nan 0.000 0.452 460 R N 3.158 123.639 120.500 -0.033 0.000 2.515 460 R HA 0.318 4.659 4.340 0.001 0.000 0.291 460 R C -0.979 175.362 176.300 0.068 0.000 1.046 460 R CA -0.817 55.283 56.100 0.000 0.000 0.914 460 R CB 1.319 31.607 30.300 -0.020 0.000 1.191 460 R HN 0.503 nan 8.270 nan 0.000 0.435 461 I N -1.797 118.850 120.570 0.128 0.000 2.693 461 I HA 0.781 4.951 4.170 0.001 0.000 0.303 461 I C 0.921 177.133 176.117 0.158 0.000 1.025 461 I CA -0.161 61.233 61.300 0.157 0.000 1.086 461 I CB 2.099 40.237 38.000 0.230 0.000 1.268 461 I HN 0.690 nan 8.210 nan 0.000 0.440 462 G N 2.838 111.709 108.800 0.119 0.000 2.198 462 G HA2 -0.162 3.798 3.960 0.001 0.000 0.260 462 G HA3 -0.162 3.798 3.960 0.001 0.000 0.260 462 G C 0.018 174.982 174.900 0.107 0.000 1.025 462 G CA 0.294 45.456 45.100 0.104 0.000 0.769 462 G HN 1.099 nan 8.290 nan 0.000 0.507 463 V N 0.361 120.338 119.914 0.105 0.000 2.649 463 V HA 0.746 4.867 4.120 0.001 0.000 0.292 463 V C 1.036 177.201 176.094 0.119 0.000 1.055 463 V CA 0.424 62.785 62.300 0.101 0.000 1.023 463 V CB 1.443 33.317 31.823 0.085 0.000 0.992 463 V HN 1.014 nan 8.190 nan 0.000 0.480 464 G N 5.330 114.207 108.800 0.129 0.000 2.332 464 G HA2 0.578 4.538 3.960 0.001 0.000 0.310 464 G HA3 0.578 4.538 3.960 0.001 0.000 0.310 464 G C -1.137 173.872 174.900 0.182 0.000 1.123 464 G CA -0.349 44.843 45.100 0.153 0.000 0.873 464 G HN 0.835 nan 8.290 nan 0.000 0.460 465 V N 0.836 120.865 119.914 0.193 0.000 2.735 465 V HA 0.894 5.015 4.120 0.001 0.000 0.310 465 V C 0.142 176.367 176.094 0.218 0.000 1.061 465 V CA -0.457 61.975 62.300 0.219 0.000 0.913 465 V CB 1.496 33.446 31.823 0.212 0.000 1.005 465 V HN 1.270 nan 8.190 nan 0.000 0.428 466 A N 3.319 126.285 122.820 0.243 0.000 2.606 466 A HA 0.912 5.233 4.320 0.001 0.000 0.293 466 A C -1.672 176.065 177.584 0.254 0.000 1.082 466 A CA -0.552 51.620 52.037 0.225 0.000 0.685 466 A CB 2.103 21.227 19.000 0.206 0.000 1.284 466 A HN 0.678 nan 8.150 nan 0.000 0.408 467 V N 1.144 121.182 119.914 0.207 0.000 2.540 467 V HA 0.723 4.844 4.120 0.001 0.000 0.302 467 V C -1.092 175.114 176.094 0.187 0.000 1.035 467 V CA -0.465 61.950 62.300 0.193 0.000 0.873 467 V CB 1.405 33.302 31.823 0.124 0.000 0.992 467 V HN 0.913 nan 8.190 nan 0.000 0.428 468 L N 4.744 126.104 121.223 0.228 0.000 2.470 468 L HA 0.622 4.962 4.340 0.001 0.000 0.268 468 L C 0.033 176.997 176.870 0.158 0.000 0.964 468 L CA -0.079 54.865 54.840 0.173 0.000 0.839 468 L CB 1.523 43.664 42.059 0.136 0.000 1.276 468 L HN 0.730 nan 8.230 nan 0.000 0.403 469 N N 3.711 122.473 118.700 0.103 0.000 2.727 469 N HA -0.251 4.490 4.740 0.001 0.000 0.249 469 N C -0.072 175.470 175.510 0.054 0.000 1.048 469 N CA 1.422 54.518 53.050 0.077 0.000 0.714 469 N CB -0.723 37.813 38.487 0.082 0.000 0.959 469 N HN 0.778 nan 8.380 nan 0.000 0.544 470 R N -2.385 118.143 120.500 0.047 0.000 3.641 470 R HA -0.195 4.146 4.340 0.001 0.000 0.286 470 R C -0.689 175.570 176.300 -0.067 0.000 1.153 470 R CA 1.333 57.441 56.100 0.013 0.000 0.775 470 R CB -1.723 28.591 30.300 0.023 0.000 1.215 470 R HN 0.434 nan 8.270 nan 0.000 0.474 471 L N 0.502 121.671 121.223 -0.090 0.000 2.386 471 L HA 0.540 4.881 4.340 0.001 0.000 0.271 471 L C -0.465 176.214 176.870 -0.319 0.000 0.993 471 L CA -1.189 53.460 54.840 -0.319 0.000 0.819 471 L CB 1.847 43.690 42.059 -0.359 0.000 1.294 471 L HN -0.074 nan 8.230 nan 0.000 0.414 472 L N 2.728 123.641 121.223 -0.518 0.000 2.282 472 L HA 0.484 4.825 4.340 0.001 0.000 0.288 472 L C -1.308 175.301 176.870 -0.436 0.000 1.033 472 L CA 0.152 54.781 54.840 -0.351 0.000 0.807 472 L CB 0.840 42.654 42.059 -0.407 0.000 1.209 472 L HN 0.272 nan 8.230 nan 0.000 0.423 473 Y N 3.885 124.202 120.300 0.028 0.000 2.352 473 Y HA 0.726 5.277 4.550 0.001 0.000 0.339 473 Y C 0.222 176.253 175.900 0.217 0.000 0.992 473 Y CA -0.720 57.453 58.100 0.122 0.000 1.100 473 Y CB 1.961 40.468 38.460 0.079 0.000 1.192 473 Y HN 0.689 nan 8.280 nan 0.000 0.458 474 A N 3.324 126.389 122.820 0.409 0.000 2.291 474 A HA 0.758 5.079 4.320 0.001 0.000 0.311 474 A C -1.364 176.351 177.584 0.218 0.000 1.224 474 A CA -0.633 51.573 52.037 0.280 0.000 0.821 474 A CB 0.426 19.530 19.000 0.174 0.000 1.172 474 A HN 0.525 nan 8.150 nan 0.000 0.494 475 V N 2.867 122.894 119.914 0.189 0.000 2.448 475 V HA 0.739 4.860 4.120 0.001 0.000 0.295 475 V C 1.052 177.191 176.094 0.075 0.000 1.025 475 V CA 0.579 62.967 62.300 0.147 0.000 0.859 475 V CB 0.656 32.602 31.823 0.205 0.000 0.988 475 V HN 1.993 nan 8.190 nan 0.000 0.431 476 G N 3.700 112.512 108.800 0.020 0.000 2.574 476 G HA2 0.305 4.266 3.960 0.001 0.000 0.282 476 G HA3 0.305 4.266 3.960 0.001 0.000 0.282 476 G C 0.597 175.521 174.900 0.039 0.000 1.257 476 G CA 0.038 45.140 45.100 0.004 0.000 0.956 476 G HN 2.516 nan 8.290 nan 0.000 0.560 477 G N -2.626 106.215 108.800 0.069 0.000 2.396 477 G HA2 0.509 4.470 3.960 0.001 0.000 0.254 477 G HA3 0.509 4.470 3.960 0.001 0.000 0.254 477 G C -0.674 174.337 174.900 0.185 0.000 1.248 477 G CA 0.252 45.421 45.100 0.115 0.000 1.033 477 G HN 2.258 nan 8.290 nan 0.000 0.502 478 F N 1.583 121.531 119.950 -0.004 0.000 2.557 478 F HA 0.599 5.127 4.527 0.001 0.000 0.316 478 F C 0.539 176.291 175.800 -0.080 0.000 1.141 478 F CA -0.472 57.508 58.000 -0.034 0.000 0.922 478 F CB 1.943 40.936 39.000 -0.012 0.000 1.194 478 F HN 0.572 nan 8.300 nan 0.000 0.443 479 D N 2.188 122.170 120.400 -0.697 0.000 2.340 479 D HA 0.296 4.937 4.640 0.001 0.000 0.217 479 D C 1.456 177.151 176.300 -1.008 0.000 1.081 479 D CA 0.695 54.323 54.000 -0.621 0.000 0.842 479 D CB 0.433 41.009 40.800 -0.374 0.000 0.934 479 D HN 0.941 nan 8.370 nan 0.000 0.511 480 G N -1.063 106.557 108.800 -1.966 0.000 2.278 480 G HA2 -0.275 3.686 3.960 0.001 0.000 0.210 480 G HA3 -0.275 3.686 3.960 0.001 0.000 0.210 480 G C 1.123 175.412 174.900 -1.020 0.000 1.000 480 G CA 0.413 44.441 45.100 -1.786 0.000 0.635 480 G HN 0.389 nan 8.290 nan 0.000 0.495 481 T N 0.051 114.048 114.554 -0.929 0.000 3.125 481 T HA 0.282 4.633 4.350 0.001 0.000 0.252 481 T C 0.448 175.092 174.700 -0.093 0.000 0.981 481 T CA 0.661 62.570 62.100 -0.320 0.000 1.069 481 T CB 0.378 69.119 68.868 -0.212 0.000 1.091 481 T HN 0.346 nan 8.240 nan 0.000 0.460 482 N N 1.483 120.056 118.700 -0.213 0.000 2.262 482 N HA 0.554 5.295 4.740 0.001 0.000 0.295 482 N C -1.003 174.609 175.510 0.171 0.000 1.161 482 N CA -0.677 52.412 53.050 0.066 0.000 0.767 482 N CB 2.104 40.587 38.487 -0.006 0.000 1.499 482 N HN -0.003 nan 8.380 nan 0.000 0.476 483 R N 0.297 120.972 120.500 0.292 0.000 2.641 483 R HA 0.462 4.803 4.340 0.001 0.000 0.269 483 R C -0.273 176.082 176.300 0.093 0.000 1.074 483 R CA -0.005 56.249 56.100 0.258 0.000 1.133 483 R CB 0.434 30.831 30.300 0.161 0.000 1.029 483 R HN 0.426 nan 8.270 nan 0.000 0.488 484 L N 1.889 123.148 121.223 0.059 0.000 2.342 484 L HA 0.420 4.761 4.340 0.001 0.000 0.271 484 L C 0.654 177.500 176.870 -0.039 0.000 1.008 484 L CA -0.743 54.095 54.840 -0.003 0.000 0.818 484 L CB 1.833 43.883 42.059 -0.015 0.000 1.296 484 L HN 0.758 nan 8.230 nan 0.000 0.427 485 N N -0.702 117.956 118.700 -0.070 0.000 2.197 485 N HA -0.015 4.726 4.740 0.001 0.000 0.201 485 N C 0.310 175.729 175.510 -0.151 0.000 1.148 485 N CA -0.167 52.801 53.050 -0.136 0.000 0.883 485 N CB 0.241 38.648 38.487 -0.134 0.000 1.012 485 N HN 0.603 nan 8.380 nan 0.000 0.507 486 S N 0.134 115.787 115.700 -0.078 0.000 2.600 486 S HA 0.722 5.193 4.470 0.001 0.000 0.265 486 S C 0.100 174.693 174.600 -0.012 0.000 1.325 486 S CA -0.235 57.942 58.200 -0.038 0.000 1.002 486 S CB 1.411 64.601 63.200 -0.016 0.000 0.921 486 S HN 0.547 nan 8.310 nan 0.000 0.554 487 A N 0.881 123.732 122.820 0.051 0.000 2.606 487 A HA 0.761 5.082 4.320 0.001 0.000 0.293 487 A C -0.945 176.729 177.584 0.151 0.000 1.082 487 A CA -0.934 51.172 52.037 0.116 0.000 0.685 487 A CB 1.333 20.451 19.000 0.197 0.000 1.284 487 A HN 1.032 nan 8.150 nan 0.000 0.408 488 E N -0.517 119.810 120.200 0.212 0.000 2.433 488 E HA 0.643 4.994 4.350 0.001 0.000 0.278 488 E C -1.302 175.511 176.600 0.355 0.000 0.976 488 E CA -0.811 55.761 56.400 0.287 0.000 0.793 488 E CB 1.798 31.671 29.700 0.288 0.000 1.311 488 E HN 0.840 nan 8.360 nan 0.000 0.460 489 C N 1.594 121.036 119.300 0.236 0.000 2.507 489 C HA 0.603 5.064 4.460 0.001 0.000 0.319 489 C C -1.401 173.289 174.990 -0.500 0.000 1.208 489 C CA -0.435 58.395 59.018 -0.313 0.000 1.619 489 C CB 0.502 27.875 27.740 -0.612 0.000 2.230 489 C HN 0.771 nan 8.230 nan 0.000 0.492 490 Y N 4.396 123.950 120.300 -1.244 0.000 2.331 490 Y HA 0.593 5.144 4.550 0.001 0.000 0.338 490 Y C -1.241 173.968 175.900 -1.151 0.000 0.992 490 Y CA -0.570 56.636 58.100 -1.490 0.000 1.121 490 Y CB 0.573 37.773 38.460 -2.100 0.000 1.184 490 Y HN 0.725 nan 8.280 nan 0.000 0.469 491 Y N 8.948 128.618 120.300 -1.050 0.000 2.593 491 Y HA 0.316 4.866 4.550 0.001 0.000 0.331 491 Y C -1.722 173.602 175.900 -0.960 0.000 0.986 491 Y CA -2.375 55.277 58.100 -0.746 0.000 1.262 491 Y CB 0.956 39.155 38.460 -0.435 0.000 1.098 491 Y HN 0.604 nan 8.280 nan 0.000 0.506 492 P HA -0.304 nan 4.420 nan 0.000 0.216 492 P C 1.453 178.612 177.300 -0.234 0.000 1.167 492 P CA 2.144 64.971 63.100 -0.456 0.000 0.914 492 P CB 0.317 31.938 31.700 -0.132 0.000 0.793 493 E N -0.032 120.079 120.200 -0.147 0.000 2.331 493 E HA -0.201 4.150 4.350 0.001 0.000 0.199 493 E C 1.383 177.931 176.600 -0.087 0.000 1.008 493 E CA 1.275 57.625 56.400 -0.082 0.000 0.843 493 E CB -0.573 29.095 29.700 -0.053 0.000 0.761 493 E HN 0.355 nan 8.360 nan 0.000 0.507 494 R N 0.426 120.845 120.500 -0.134 0.000 2.508 494 R HA 0.143 4.484 4.340 0.001 0.000 0.300 494 R C 0.115 176.357 176.300 -0.098 0.000 0.970 494 R CA 0.084 56.124 56.100 -0.099 0.000 1.102 494 R CB -0.066 30.175 30.300 -0.098 0.000 1.246 494 R HN 0.182 nan 8.270 nan 0.000 0.539 495 N N 2.340 120.935 118.700 -0.175 0.000 2.699 495 N HA -0.233 4.508 4.740 0.001 0.000 0.256 495 N C -0.936 174.598 175.510 0.039 0.000 0.993 495 N CA 0.670 53.700 53.050 -0.035 0.000 0.759 495 N CB -0.225 38.337 38.487 0.124 0.000 0.906 495 N HN 0.455 nan 8.380 nan 0.000 0.541 496 E N 0.461 120.567 120.200 -0.157 0.000 2.314 496 E HA 0.379 4.729 4.350 0.001 0.000 0.272 496 E C -1.346 175.287 176.600 0.054 0.000 0.884 496 E CA -0.828 55.601 56.400 0.049 0.000 0.753 496 E CB 1.037 30.753 29.700 0.028 0.000 1.213 496 E HN 0.258 nan 8.360 nan 0.000 0.432 497 W N 2.498 123.926 121.300 0.213 0.000 2.551 497 W HA 0.539 5.200 4.660 0.001 0.000 0.330 497 W C -0.008 176.617 176.519 0.177 0.000 1.063 497 W CA -0.583 56.892 57.345 0.217 0.000 1.222 497 W CB 1.615 31.182 29.460 0.178 0.000 1.349 497 W HN 0.304 nan 8.180 nan 0.000 0.536 498 R N 2.726 123.503 120.500 0.462 0.000 2.621 498 R HA 0.461 4.802 4.340 0.001 0.000 0.284 498 R C -0.379 176.096 176.300 0.292 0.000 0.998 498 R CA -1.223 55.066 56.100 0.316 0.000 0.895 498 R CB 1.812 32.271 30.300 0.265 0.000 1.195 498 R HN 0.235 nan 8.270 nan 0.000 0.450 499 M N 3.782 123.506 119.600 0.206 0.000 2.248 499 M HA 0.279 4.760 4.480 0.001 0.000 0.337 499 M C 0.473 176.880 176.300 0.178 0.000 1.121 499 M CA 0.194 55.597 55.300 0.172 0.000 1.155 499 M CB 0.006 32.677 32.600 0.119 0.000 1.514 499 M HN 0.643 nan 8.290 nan 0.000 0.452 500 I N -1.854 118.816 120.570 0.166 0.000 3.436 500 I HA 0.557 4.728 4.170 0.001 0.000 0.296 500 I C 0.058 176.280 176.117 0.175 0.000 1.143 500 I CA -1.000 60.397 61.300 0.162 0.000 1.009 500 I CB 1.297 39.325 38.000 0.046 0.000 1.301 500 I HN 0.429 nan 8.210 nan 0.000 0.503 501 T N 3.650 118.353 114.554 0.248 0.000 2.934 501 T HA 0.160 4.511 4.350 0.001 0.000 0.306 501 T C -2.224 172.702 174.700 0.376 0.000 1.042 501 T CA -0.244 62.051 62.100 0.326 0.000 1.145 501 T CB -0.319 68.822 68.868 0.455 0.000 0.982 501 T HN 0.497 nan 8.240 nan 0.000 0.544 502 P HA 0.198 nan 4.420 nan 0.000 0.276 502 P C -0.065 177.050 177.300 -0.307 0.000 1.244 502 P CA -0.575 62.519 63.100 -0.011 0.000 0.801 502 P CB 0.679 32.363 31.700 -0.027 0.000 1.006 503 M N 1.879 121.027 119.600 -0.753 0.000 2.167 503 M HA 0.059 4.540 4.480 0.001 0.000 0.300 503 M C 1.723 177.704 176.300 -0.531 0.000 1.171 503 M CA 0.103 54.669 55.300 -1.223 0.000 1.171 503 M CB -0.086 31.814 32.600 -1.166 0.000 1.396 503 M HN 0.300 nan 8.290 nan 0.000 0.466 504 N N 0.088 118.517 118.700 -0.451 0.000 2.457 504 N HA 0.022 4.763 4.740 0.001 0.000 0.180 504 N C -0.325 175.154 175.510 -0.051 0.000 1.050 504 N CA 0.742 53.697 53.050 -0.159 0.000 0.906 504 N CB 0.245 38.663 38.487 -0.116 0.000 0.968 504 N HN 0.567 nan 8.380 nan 0.000 0.445 505 T N 1.299 115.771 114.554 -0.137 0.000 2.876 505 T HA 0.371 4.722 4.350 0.001 0.000 0.289 505 T C 0.094 174.726 174.700 -0.115 0.000 1.014 505 T CA -0.612 61.459 62.100 -0.048 0.000 0.986 505 T CB 2.267 71.168 68.868 0.054 0.000 1.021 505 T HN -0.180 nan 8.240 nan 0.000 0.458 506 I N 3.426 123.951 120.570 -0.075 0.000 2.533 506 I HA 0.261 4.432 4.170 0.001 0.000 0.284 506 I C 0.547 176.631 176.117 -0.055 0.000 1.109 506 I CA 0.253 61.512 61.300 -0.069 0.000 1.412 506 I CB 0.113 38.084 38.000 -0.048 0.000 1.396 506 I HN 0.514 nan 8.210 nan 0.000 0.543 507 R N 3.866 124.341 120.500 -0.042 0.000 2.515 507 R HA 0.395 4.735 4.340 0.001 0.000 0.291 507 R C -0.900 175.426 176.300 0.045 0.000 1.046 507 R CA -0.484 55.615 56.100 -0.002 0.000 0.914 507 R CB 2.200 32.486 30.300 -0.024 0.000 1.191 507 R HN 0.574 nan 8.270 nan 0.000 0.435 508 S N 0.702 116.458 115.700 0.094 0.000 2.502 508 S HA 0.584 5.055 4.470 0.001 0.000 0.304 508 S C 0.696 175.366 174.600 0.115 0.000 1.097 508 S CA 0.392 58.663 58.200 0.117 0.000 1.045 508 S CB 1.498 64.786 63.200 0.147 0.000 1.019 508 S HN 0.918 nan 8.310 nan 0.000 0.481 509 G N 2.320 111.179 108.800 0.097 0.000 2.137 509 G HA2 -0.073 3.888 3.960 0.001 0.000 0.237 509 G HA3 -0.073 3.888 3.960 0.001 0.000 0.237 509 G C 0.296 175.254 174.900 0.095 0.000 1.002 509 G CA 0.112 45.265 45.100 0.088 0.000 0.702 509 G HN 1.257 nan 8.290 nan 0.000 0.515 510 A N -0.418 122.459 122.820 0.095 0.000 2.272 510 A HA 0.836 5.157 4.320 0.001 0.000 0.275 510 A C 0.973 178.626 177.584 0.115 0.000 1.096 510 A CA 0.453 52.547 52.037 0.095 0.000 0.822 510 A CB 0.776 19.824 19.000 0.080 0.000 1.088 510 A HN 1.766 nan 8.150 nan 0.000 0.495 511 G N -0.734 108.142 108.800 0.126 0.000 2.322 511 G HA2 0.531 4.492 3.960 0.001 0.000 0.309 511 G HA3 0.531 4.492 3.960 0.001 0.000 0.309 511 G C -0.957 174.049 174.900 0.178 0.000 1.121 511 G CA -0.200 44.991 45.100 0.152 0.000 0.886 511 G HN 0.723 nan 8.290 nan 0.000 0.447 512 V N 1.969 121.996 119.914 0.187 0.000 2.540 512 V HA 0.643 4.764 4.120 0.001 0.000 0.302 512 V C 0.281 176.500 176.094 0.210 0.000 1.035 512 V CA -0.614 61.814 62.300 0.214 0.000 0.873 512 V CB 1.009 32.959 31.823 0.211 0.000 0.992 512 V HN 1.228 nan 8.190 nan 0.000 0.428 513 C N 3.226 122.660 119.300 0.223 0.000 3.335 513 C HA 0.930 5.391 4.460 0.001 0.000 0.356 513 C C -0.854 174.255 174.990 0.197 0.000 1.570 513 C CA -0.736 58.395 59.018 0.189 0.000 1.271 513 C CB 1.464 29.296 27.740 0.154 0.000 1.873 513 C HN 0.568 nan 8.230 nan 0.000 0.439 514 V N 1.254 121.260 119.914 0.153 0.000 2.604 514 V HA 0.810 4.930 4.120 0.001 0.000 0.305 514 V C -0.994 175.158 176.094 0.097 0.000 1.043 514 V CA -0.212 62.178 62.300 0.151 0.000 0.888 514 V CB 1.411 33.309 31.823 0.124 0.000 0.995 514 V HN 0.890 nan 8.190 nan 0.000 0.429 515 L N 4.803 126.101 121.223 0.126 0.000 2.516 515 L HA 0.656 4.997 4.340 0.001 0.000 0.267 515 L C -0.067 176.872 176.870 0.115 0.000 0.957 515 L CA 0.389 55.216 54.840 -0.021 0.000 0.860 515 L CB 0.683 42.531 42.059 -0.352 0.000 1.265 515 L HN 0.913 nan 8.230 nan 0.000 0.403 516 H N 2.236 121.356 119.070 0.084 0.000 1.452 516 H HA -0.296 4.260 4.556 0.001 0.000 0.090 516 H C -0.033 175.323 175.328 0.047 0.000 0.623 516 H CA 1.342 57.428 56.048 0.062 0.000 1.901 516 H CB -0.682 29.125 29.762 0.075 0.000 2.257 516 H HN 0.669 nan 8.280 nan 0.000 0.961 517 N N 0.917 119.733 118.700 0.193 0.000 2.351 517 N HA 0.278 5.019 4.740 0.001 0.000 0.254 517 N C -1.691 173.804 175.510 -0.025 0.000 1.241 517 N CA 0.275 53.359 53.050 0.056 0.000 0.883 517 N CB 0.834 39.327 38.487 0.010 0.000 1.202 517 N HN 0.347 nan 8.380 nan 0.000 0.512 518 C N 0.157 119.468 119.300 0.018 0.000 2.707 518 C HA 0.567 5.028 4.460 0.001 0.000 0.313 518 C C -0.446 174.522 174.990 -0.037 0.000 1.209 518 C CA -1.120 57.826 59.018 -0.120 0.000 1.635 518 C CB 1.181 28.780 27.740 -0.235 0.000 2.206 518 C HN 0.173 nan 8.230 nan 0.000 0.485 519 I N 2.675 123.138 120.570 -0.179 0.000 2.312 519 I HA 0.309 4.479 4.170 0.001 0.000 0.290 519 I C -0.599 175.525 176.117 0.012 0.000 1.008 519 I CA -0.257 61.004 61.300 -0.064 0.000 1.226 519 I CB 0.119 37.975 38.000 -0.240 0.000 1.371 519 I HN 0.582 nan 8.210 nan 0.000 0.468 520 Y N 4.091 124.430 120.300 0.066 0.000 2.334 520 Y HA 0.589 5.140 4.550 0.001 0.000 0.328 520 Y C 0.580 176.605 175.900 0.209 0.000 1.130 520 Y CA -0.787 57.394 58.100 0.134 0.000 1.163 520 Y CB 1.681 40.185 38.460 0.073 0.000 1.207 520 Y HN 0.622 nan 8.280 nan 0.000 0.471 521 A N 2.321 125.363 122.820 0.371 0.000 2.340 521 A HA 0.844 5.165 4.320 0.001 0.000 0.297 521 A C -0.978 176.723 177.584 0.195 0.000 1.195 521 A CA -0.517 51.671 52.037 0.251 0.000 0.769 521 A CB 0.145 19.236 19.000 0.153 0.000 1.163 521 A HN 0.773 nan 8.150 nan 0.000 0.472 522 A N 2.219 125.147 122.820 0.180 0.000 2.342 522 A HA 0.895 5.215 4.320 0.001 0.000 0.323 522 A C 0.883 178.503 177.584 0.061 0.000 1.125 522 A CA 0.306 52.419 52.037 0.128 0.000 0.785 522 A CB 0.519 19.618 19.000 0.165 0.000 1.221 522 A HN 2.817 nan 8.150 nan 0.000 0.463 523 G N 1.138 109.941 108.800 0.005 0.000 2.552 523 G HA2 0.449 4.410 3.960 0.001 0.000 0.265 523 G HA3 0.449 4.410 3.960 0.001 0.000 0.265 523 G C 1.305 176.229 174.900 0.040 0.000 1.234 523 G CA 0.749 45.846 45.100 -0.003 0.000 0.944 523 G HN 3.135 nan 8.290 nan 0.000 0.568 524 G N -2.661 106.181 108.800 0.071 0.000 2.526 524 G HA2 0.444 4.405 3.960 0.001 0.000 0.250 524 G HA3 0.444 4.405 3.960 0.001 0.000 0.250 524 G C -0.778 174.226 174.900 0.173 0.000 1.289 524 G CA 0.389 45.554 45.100 0.107 0.000 0.947 524 G HN 2.325 nan 8.290 nan 0.000 0.517 525 Y N 1.466 121.773 120.300 0.012 0.000 2.406 525 Y HA 0.548 5.099 4.550 0.001 0.000 0.340 525 Y C 0.727 176.628 175.900 0.001 0.000 0.975 525 Y CA -0.223 57.882 58.100 0.007 0.000 1.056 525 Y CB 1.848 40.307 38.460 -0.003 0.000 1.210 525 Y HN 0.680 nan 8.280 nan 0.000 0.448 526 D N 1.970 122.131 120.400 -0.399 0.000 2.349 526 D HA 0.232 4.872 4.640 0.001 0.000 0.214 526 D C 1.449 177.517 176.300 -0.387 0.000 1.063 526 D CA 0.681 54.508 54.000 -0.287 0.000 0.847 526 D CB 0.364 41.048 40.800 -0.193 0.000 0.933 526 D HN 0.922 nan 8.370 nan 0.000 0.513 527 G N 0.261 108.560 108.800 -0.835 0.000 2.213 527 G HA2 -0.325 3.635 3.960 0.001 0.000 0.226 527 G HA3 -0.325 3.635 3.960 0.001 0.000 0.226 527 G C 0.948 175.562 174.900 -0.476 0.000 0.992 527 G CA 0.516 45.332 45.100 -0.473 0.000 0.632 527 G HN 0.456 nan 8.290 nan 0.000 0.511 528 Q N 0.118 119.528 119.800 -0.649 0.000 2.471 528 Q HA 0.430 4.771 4.340 0.001 0.000 0.259 528 Q C 0.237 176.100 176.000 -0.228 0.000 0.850 528 Q CA 1.486 57.113 55.803 -0.294 0.000 0.981 528 Q CB 0.773 29.404 28.738 -0.179 0.000 1.180 528 Q HN 0.465 nan 8.270 nan 0.000 0.571 529 D N -0.948 119.228 120.400 -0.373 0.000 2.623 529 D HA 0.283 4.924 4.640 0.001 0.000 0.241 529 D C -1.431 174.903 176.300 0.056 0.000 1.241 529 D CA -0.462 53.517 54.000 -0.035 0.000 0.788 529 D CB 1.299 42.084 40.800 -0.024 0.000 1.413 529 D HN -0.047 nan 8.370 nan 0.000 0.429 530 Q N 0.379 120.337 119.800 0.263 0.000 2.392 530 Q HA 0.533 4.874 4.340 0.001 0.000 0.262 530 Q C -0.537 175.597 176.000 0.224 0.000 1.003 530 Q CA 0.207 56.175 55.803 0.276 0.000 0.888 530 Q CB 0.751 29.584 28.738 0.159 0.000 1.260 530 Q HN 0.380 nan 8.270 nan 0.000 0.435 531 L N 1.749 123.042 121.223 0.117 0.000 2.334 531 L HA 0.452 4.793 4.340 0.001 0.000 0.272 531 L C 0.801 177.536 176.870 -0.225 0.000 1.020 531 L CA -0.672 54.152 54.840 -0.026 0.000 0.812 531 L CB 1.152 43.194 42.059 -0.028 0.000 1.264 531 L HN 0.761 nan 8.230 nan 0.000 0.439 532 N N -0.813 117.553 118.700 -0.557 0.000 2.181 532 N HA -0.018 4.723 4.740 0.001 0.000 0.207 532 N C 0.219 175.532 175.510 -0.329 0.000 1.182 532 N CA -0.182 52.539 53.050 -0.549 0.000 0.893 532 N CB 0.252 38.212 38.487 -0.878 0.000 1.032 532 N HN 0.582 nan 8.380 nan 0.000 0.513 533 S N 0.180 115.759 115.700 -0.202 0.000 2.585 533 S HA 0.530 5.001 4.470 0.001 0.000 0.273 533 S C 0.044 174.694 174.600 0.083 0.000 1.339 533 S CA -0.474 57.715 58.200 -0.018 0.000 1.028 533 S CB 1.353 64.593 63.200 0.066 0.000 0.906 533 S HN -0.005 nan 8.310 nan 0.000 0.528 534 V N 2.592 122.639 119.914 0.222 0.000 2.733 534 V HA 0.590 4.711 4.120 0.001 0.000 0.306 534 V C -0.536 175.700 176.094 0.237 0.000 1.084 534 V CA -0.725 61.709 62.300 0.223 0.000 0.905 534 V CB 1.595 33.583 31.823 0.274 0.000 1.010 534 V HN 1.103 nan 8.190 nan 0.000 0.424 535 E N 4.334 124.599 120.200 0.108 0.000 2.367 535 E HA 0.816 5.167 4.350 0.001 0.000 0.273 535 E C -1.149 175.502 176.600 0.085 0.000 0.903 535 E CA -1.306 55.080 56.400 -0.024 0.000 0.764 535 E CB 3.049 32.520 29.700 -0.381 0.000 1.252 535 E HN 0.704 nan 8.360 nan 0.000 0.446 536 R N 1.012 121.469 120.500 -0.072 0.000 2.686 536 R HA 0.426 4.766 4.340 0.001 0.000 0.286 536 R C -1.708 174.326 176.300 -0.444 0.000 0.969 536 R CA -1.002 54.869 56.100 -0.382 0.000 0.898 536 R CB 1.321 30.994 30.300 -1.046 0.000 1.183 536 R HN 0.680 nan 8.270 nan 0.000 0.456 537 Y N 2.223 121.910 120.300 -1.022 0.000 2.335 537 Y HA 0.216 4.767 4.550 0.001 0.000 0.339 537 Y C -0.699 174.772 175.900 -0.715 0.000 0.987 537 Y CA -0.850 56.461 58.100 -1.314 0.000 1.140 537 Y CB 1.374 38.600 38.460 -2.057 0.000 1.173 537 Y HN 0.718 nan 8.280 nan 0.000 0.486 538 D N 5.872 125.676 120.400 -0.994 0.000 2.339 538 D HA 0.047 4.688 4.640 0.001 0.000 0.241 538 D C 1.184 176.891 176.300 -0.988 0.000 1.183 538 D CA 0.073 53.647 54.000 -0.711 0.000 0.859 538 D CB 1.403 41.929 40.800 -0.455 0.000 1.067 538 D HN 0.635 nan 8.370 nan 0.000 0.484 539 V N 2.013 121.543 119.914 -0.641 0.000 3.078 539 V HA -0.100 4.021 4.120 0.001 0.000 0.265 539 V C 1.572 177.537 176.094 -0.215 0.000 1.122 539 V CA 1.177 63.250 62.300 -0.380 0.000 1.141 539 V CB -0.343 31.449 31.823 -0.051 0.000 0.735 539 V HN 0.275 nan 8.190 nan 0.000 0.498 540 E N 1.647 121.708 120.200 -0.232 0.000 2.099 540 E HA -0.004 4.347 4.350 0.001 0.000 0.191 540 E C 2.374 178.885 176.600 -0.148 0.000 0.962 540 E CA 1.602 57.923 56.400 -0.131 0.000 0.826 540 E CB -0.229 29.411 29.700 -0.100 0.000 0.788 540 E HN 0.836 nan 8.360 nan 0.000 0.461 541 T N -1.920 112.504 114.554 -0.218 0.000 3.067 541 T HA 0.060 4.411 4.350 0.001 0.000 0.257 541 T C 0.292 174.875 174.700 -0.194 0.000 1.105 541 T CA 0.597 62.592 62.100 -0.175 0.000 1.104 541 T CB -0.184 68.587 68.868 -0.162 0.000 0.925 541 T HN 0.216 nan 8.240 nan 0.000 0.498 542 E N 1.274 121.252 120.200 -0.369 0.000 2.791 542 E HA -0.167 4.184 4.350 0.001 0.000 0.271 542 E C -0.201 176.321 176.600 -0.131 0.000 1.044 542 E CA 0.707 56.945 56.400 -0.271 0.000 0.814 542 E CB -2.435 27.291 29.700 0.044 0.000 1.400 542 E HN 0.865 nan 8.360 nan 0.000 0.423 543 T N -3.049 111.320 114.554 -0.307 0.000 2.912 543 T HA 0.606 4.957 4.350 0.001 0.000 0.288 543 T C -0.500 174.096 174.700 -0.173 0.000 1.030 543 T CA -0.749 61.289 62.100 -0.102 0.000 1.020 543 T CB 1.267 70.091 68.868 -0.073 0.000 1.056 543 T HN 0.243 nan 8.240 nan 0.000 0.480 544 W N 0.999 122.294 121.300 -0.009 0.000 2.529 544 W HA 0.575 5.235 4.660 0.001 0.000 0.321 544 W C -0.293 176.127 176.519 -0.166 0.000 1.047 544 W CA -0.410 56.888 57.345 -0.078 0.000 1.216 544 W CB 2.219 31.621 29.460 -0.097 0.000 1.357 544 W HN 0.709 nan 8.180 nan 0.000 0.489 545 T N 3.816 118.381 114.554 0.018 0.000 2.881 545 T HA 0.417 4.768 4.350 0.001 0.000 0.290 545 T C -0.808 173.861 174.700 -0.051 0.000 1.000 545 T CA -0.703 61.387 62.100 -0.017 0.000 0.978 545 T CB 0.812 69.677 68.868 -0.004 0.000 0.997 545 T HN -0.067 nan 8.240 nan 0.000 0.443 546 F N 2.559 122.560 119.950 0.085 0.000 2.471 546 F HA 0.450 4.978 4.527 0.001 0.000 0.353 546 F C 1.007 176.855 175.800 0.080 0.000 1.113 546 F CA -0.235 57.811 58.000 0.077 0.000 1.262 546 F CB 0.631 39.668 39.000 0.061 0.000 1.146 546 F HN 0.364 nan 8.300 nan 0.000 0.578 547 V N 0.012 120.106 119.914 0.300 0.000 3.240 547 V HA 0.897 5.018 4.120 0.001 0.000 0.306 547 V C 0.068 176.345 176.094 0.305 0.000 1.227 547 V CA -1.449 61.008 62.300 0.262 0.000 1.047 547 V CB 0.752 32.700 31.823 0.208 0.000 1.203 547 V HN 0.894 nan 8.190 nan 0.000 0.471 548 A N 2.099 125.141 122.820 0.370 0.000 2.498 548 A HA 0.549 4.870 4.320 0.001 0.000 0.239 548 A C -1.945 175.915 177.584 0.460 0.000 1.068 548 A CA -0.673 51.606 52.037 0.403 0.000 0.766 548 A CB -0.850 18.445 19.000 0.492 0.000 1.003 548 A HN 0.833 nan 8.150 nan 0.000 0.497 549 P HA 0.246 nan 4.420 nan 0.000 0.276 549 P C -0.252 176.871 177.300 -0.295 0.000 1.244 549 P CA -0.281 62.812 63.100 -0.012 0.000 0.801 549 P CB 0.678 32.331 31.700 -0.078 0.000 1.006 550 M N 1.825 120.995 119.600 -0.716 0.000 2.207 550 M HA 0.130 4.611 4.480 0.001 0.000 0.311 550 M C 1.982 178.057 176.300 -0.376 0.000 1.127 550 M CA -0.150 54.554 55.300 -0.993 0.000 1.181 550 M CB 0.294 32.313 32.600 -0.968 0.000 1.409 550 M HN 0.236 nan 8.290 nan 0.000 0.461 551 R N 0.199 120.590 120.500 -0.182 0.000 2.090 551 R HA 0.011 4.352 4.340 0.001 0.000 0.228 551 R C 0.057 176.244 176.300 -0.187 0.000 1.110 551 R CA 1.215 57.258 56.100 -0.094 0.000 0.973 551 R CB -0.643 29.671 30.300 0.024 0.000 0.869 551 R HN 0.608 nan 8.270 nan 0.000 0.440 552 H N -0.151 118.861 119.070 -0.098 0.000 2.466 552 H HA 0.304 4.861 4.556 0.001 0.000 0.338 552 H C -0.215 175.089 175.328 -0.041 0.000 1.091 552 H CA -0.502 55.531 56.048 -0.026 0.000 1.207 552 H CB 0.904 30.651 29.762 -0.025 0.000 1.466 552 H HN 0.044 nan 8.280 nan 0.000 0.493 553 H N 3.542 122.598 119.070 -0.022 0.000 2.764 553 H HA 0.284 4.840 4.556 0.001 0.000 0.341 553 H C 0.335 175.647 175.328 -0.026 0.000 1.072 553 H CA 0.049 56.070 56.048 -0.046 0.000 1.444 553 H CB 0.897 30.624 29.762 -0.059 0.000 1.458 553 H HN 0.681 nan 8.280 nan 0.000 0.572 554 R N 0.497 121.036 120.500 0.064 0.000 2.594 554 R HA 0.423 4.764 4.340 0.001 0.000 0.265 554 R C -1.628 174.709 176.300 0.061 0.000 1.070 554 R CA -0.922 55.205 56.100 0.045 0.000 0.909 554 R CB 1.377 31.693 30.300 0.027 0.000 1.243 554 R HN 0.596 nan 8.270 nan 0.000 0.455 555 S N 0.891 116.639 115.700 0.081 0.000 2.568 555 S HA 0.730 5.201 4.470 0.001 0.000 0.293 555 S C 0.365 175.020 174.600 0.092 0.000 1.089 555 S CA -0.349 57.911 58.200 0.100 0.000 0.945 555 S CB 1.964 65.241 63.200 0.127 0.000 1.077 555 S HN 1.800 nan 8.310 nan 0.000 0.485 556 A N 0.476 123.347 122.820 0.084 0.000 2.791 556 A HA -0.121 4.199 4.320 0.001 0.000 0.292 556 A C 0.136 177.783 177.584 0.105 0.000 1.487 556 A CA 0.975 53.061 52.037 0.082 0.000 0.760 556 A CB -2.764 16.271 19.000 0.059 0.000 1.031 556 A HN 1.644 nan 8.150 nan 0.000 0.503 557 L N -2.502 118.784 121.223 0.105 0.000 2.399 557 L HA 0.913 5.253 4.340 0.001 0.000 0.265 557 L C 0.751 177.700 176.870 0.132 0.000 1.089 557 L CA -0.337 54.571 54.840 0.113 0.000 0.802 557 L CB 1.076 43.192 42.059 0.094 0.000 1.180 557 L HN 0.575 nan 8.230 nan 0.000 0.454 558 G N 1.043 109.930 108.800 0.146 0.000 2.425 558 G HA2 0.652 4.613 3.960 0.001 0.000 0.302 558 G HA3 0.652 4.613 3.960 0.001 0.000 0.302 558 G C -1.168 173.841 174.900 0.182 0.000 1.159 558 G CA -0.616 44.583 45.100 0.165 0.000 0.865 558 G HN 0.808 nan 8.290 nan 0.000 0.515 559 I N -0.341 120.345 120.570 0.193 0.000 2.841 559 I HA 0.696 4.867 4.170 0.001 0.000 0.298 559 I C -0.801 175.444 176.117 0.214 0.000 1.304 559 I CA -0.408 61.021 61.300 0.216 0.000 1.019 559 I CB 2.543 40.667 38.000 0.207 0.000 1.282 559 I HN 0.763 nan 8.210 nan 0.000 0.432 560 T N 4.238 118.936 114.554 0.240 0.000 2.749 560 T HA 0.573 4.924 4.350 0.001 0.000 0.310 560 T C -1.994 172.862 174.700 0.261 0.000 1.496 560 T CA -0.334 61.898 62.100 0.221 0.000 1.006 560 T CB 1.587 70.570 68.868 0.192 0.000 1.457 560 T HN 0.306 nan 8.240 nan 0.000 0.497 561 V N 3.425 123.474 119.914 0.226 0.000 2.604 561 V HA 0.612 4.732 4.120 0.001 0.000 0.305 561 V C -0.630 175.636 176.094 0.287 0.000 1.043 561 V CA -0.659 61.780 62.300 0.233 0.000 0.888 561 V CB 1.642 33.537 31.823 0.120 0.000 0.995 561 V HN 0.895 nan 8.190 nan 0.000 0.429 562 H N 4.496 123.705 119.070 0.233 0.000 2.877 562 H HA 0.276 4.833 4.556 0.001 0.000 0.347 562 H C -0.461 174.973 175.328 0.177 0.000 1.042 562 H CA -0.410 55.731 56.048 0.155 0.000 1.276 562 H CB 1.509 31.286 29.762 0.025 0.000 1.681 562 H HN 0.823 nan 8.280 nan 0.000 0.521 563 Q N 3.322 122.919 119.800 -0.338 0.000 2.423 563 Q HA -0.230 4.111 4.340 0.001 0.000 0.332 563 Q C 0.873 176.814 176.000 -0.098 0.000 1.355 563 Q CA 1.032 56.670 55.803 -0.275 0.000 0.947 563 Q CB -1.447 27.015 28.738 -0.460 0.000 1.189 563 Q HN 1.156 nan 8.270 nan 0.000 0.418 564 G N -0.537 108.243 108.800 -0.033 0.000 2.162 564 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 564 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 564 G C -0.028 174.814 174.900 -0.097 0.000 0.976 564 G CA 0.785 45.870 45.100 -0.024 0.000 0.655 564 G HN 0.342 nan 8.290 nan 0.000 0.533 565 K N -0.359 120.003 120.400 -0.064 0.000 2.435 565 K HA 0.681 5.001 4.320 0.001 0.000 0.251 565 K C -0.227 176.313 176.600 -0.101 0.000 0.954 565 K CA -1.196 54.989 56.287 -0.171 0.000 0.820 565 K CB 1.801 34.152 32.500 -0.250 0.000 1.292 565 K HN 0.004 nan 8.250 nan 0.000 0.436 566 I N 2.313 122.751 120.570 -0.219 0.000 2.396 566 I HA 0.264 4.435 4.170 0.001 0.000 0.292 566 I C -0.583 175.488 176.117 -0.076 0.000 0.999 566 I CA -0.449 60.808 61.300 -0.073 0.000 1.310 566 I CB 0.287 38.199 38.000 -0.146 0.000 1.404 566 I HN 0.499 nan 8.210 nan 0.000 0.496 567 Y N 4.271 124.672 120.300 0.168 0.000 2.361 567 Y HA 0.512 5.063 4.550 0.001 0.000 0.337 567 Y C 0.103 176.147 175.900 0.241 0.000 0.965 567 Y CA -1.039 57.193 58.100 0.220 0.000 1.091 567 Y CB 2.062 40.629 38.460 0.179 0.000 1.182 567 Y HN 0.346 nan 8.280 nan 0.000 0.450 568 V N 2.054 122.205 119.914 0.395 0.000 2.555 568 V HA 0.782 4.902 4.120 0.001 0.000 0.302 568 V C -1.122 175.101 176.094 0.214 0.000 1.038 568 V CA -1.044 61.420 62.300 0.274 0.000 0.887 568 V CB 1.614 33.556 31.823 0.198 0.000 0.991 568 V HN 0.526 nan 8.190 nan 0.000 0.434 569 L N 5.470 126.802 121.223 0.182 0.000 2.349 569 L HA 0.935 5.275 4.340 0.001 0.000 0.278 569 L C 0.963 177.901 176.870 0.114 0.000 0.996 569 L CA 1.039 55.971 54.840 0.154 0.000 0.825 569 L CB 1.026 43.202 42.059 0.196 0.000 1.243 569 L HN 1.325 nan 8.230 nan 0.000 0.412 570 G N 2.305 111.145 108.800 0.068 0.000 2.581 570 G HA2 0.258 4.219 3.960 0.001 0.000 0.291 570 G HA3 0.258 4.219 3.960 0.001 0.000 0.291 570 G C 0.336 175.280 174.900 0.074 0.000 1.277 570 G CA 0.132 45.268 45.100 0.060 0.000 0.959 570 G HN 1.768 nan 8.290 nan 0.000 0.554 571 G N -3.094 105.776 108.800 0.117 0.000 2.434 571 G HA2 0.458 4.419 3.960 0.001 0.000 0.671 571 G HA3 0.458 4.419 3.960 0.001 0.000 0.671 571 G C -0.842 174.121 174.900 0.104 0.000 1.280 571 G CA 0.258 45.428 45.100 0.118 0.000 0.975 571 G HN 2.251 nan 8.290 nan 0.000 0.510 572 Y N 1.545 121.779 120.300 -0.109 0.000 2.352 572 Y HA 0.578 5.129 4.550 0.002 0.000 0.339 572 Y C 0.751 176.573 175.900 -0.130 0.000 0.992 572 Y CA -0.384 57.554 58.100 -0.270 0.000 1.100 572 Y CB 1.825 40.042 38.460 -0.405 0.000 1.192 572 Y HN 0.646 nan 8.280 nan 0.000 0.458 573 D N 2.276 122.310 120.400 -0.610 0.000 2.440 573 D HA 0.217 4.858 4.640 0.001 0.000 0.216 573 D C 1.331 177.280 176.300 -0.585 0.000 1.150 573 D CA 0.362 54.122 54.000 -0.400 0.000 0.832 573 D CB 0.101 40.810 40.800 -0.152 0.000 0.992 573 D HN 0.927 nan 8.370 nan 0.000 0.502 574 G N 0.024 108.009 108.800 -1.358 0.000 2.176 574 G HA2 -0.343 3.618 3.960 0.001 0.000 0.253 574 G HA3 -0.343 3.618 3.960 0.001 0.000 0.253 574 G C 0.616 175.273 174.900 -0.405 0.000 0.979 574 G CA 0.633 45.235 45.100 -0.830 0.000 0.641 574 G HN 0.586 nan 8.290 nan 0.000 0.530 575 H N -0.708 118.021 119.070 -0.569 0.000 2.276 575 H HA 0.235 4.792 4.556 0.001 0.000 0.199 575 H C 1.021 176.325 175.328 -0.040 0.000 0.867 575 H CA 1.641 57.580 56.048 -0.181 0.000 0.948 575 H CB 1.313 30.996 29.762 -0.131 0.000 1.251 575 H HN 0.764 nan 8.280 nan 0.000 0.388 576 T N -1.869 112.601 114.554 -0.139 0.000 2.841 576 T HA 0.396 4.746 4.350 0.001 0.000 0.296 576 T C -1.220 173.490 174.700 0.018 0.000 1.166 576 T CA -0.792 61.319 62.100 0.018 0.000 1.007 576 T CB 1.646 70.515 68.868 0.000 0.000 1.253 576 T HN 0.015 nan 8.240 nan 0.000 0.511 577 F N 1.648 121.706 119.950 0.180 0.000 2.390 577 F HA 0.458 4.985 4.527 0.001 0.000 0.361 577 F C 0.613 176.419 175.800 0.010 0.000 1.124 577 F CA -1.186 56.918 58.000 0.173 0.000 1.149 577 F CB 0.317 39.440 39.000 0.205 0.000 1.160 577 F HN 0.366 nan 8.300 nan 0.000 0.501 578 L N 4.015 125.295 121.223 0.096 0.000 2.485 578 L HA 0.056 4.397 4.340 0.001 0.000 0.275 578 L C 0.892 177.750 176.870 -0.021 0.000 1.207 578 L CA 0.057 54.899 54.840 0.004 0.000 0.855 578 L CB 0.473 42.508 42.059 -0.041 0.000 1.114 578 L HN 0.596 nan 8.230 nan 0.000 0.485 579 D N -1.309 119.043 120.400 -0.081 0.000 2.469 579 D HA -0.007 4.634 4.640 0.001 0.000 0.213 579 D C 0.604 176.839 176.300 -0.109 0.000 1.135 579 D CA -0.150 53.785 54.000 -0.109 0.000 0.834 579 D CB 0.101 40.812 40.800 -0.148 0.000 1.009 579 D HN 0.413 nan 8.370 nan 0.000 0.507 580 S N 0.100 115.712 115.700 -0.145 0.000 2.564 580 S HA 0.425 4.896 4.470 0.001 0.000 0.278 580 S C 0.104 174.654 174.600 -0.083 0.000 1.333 580 S CA -0.690 57.406 58.200 -0.173 0.000 1.048 580 S CB 1.570 64.499 63.200 -0.451 0.000 0.900 580 S HN 0.021 nan 8.310 nan 0.000 0.505 581 V N 3.384 123.292 119.914 -0.010 0.000 2.407 581 V HA 0.421 4.542 4.120 0.001 0.000 0.291 581 V C -0.046 176.122 176.094 0.124 0.000 1.018 581 V CA -0.596 61.751 62.300 0.078 0.000 0.842 581 V CB 1.116 32.988 31.823 0.082 0.000 0.996 581 V HN 0.968 nan 8.190 nan 0.000 0.426 582 E N 2.266 122.575 120.200 0.181 0.000 2.222 582 E HA 0.572 4.923 4.350 0.001 0.000 0.272 582 E C -1.079 175.721 176.600 0.333 0.000 0.982 582 E CA -0.524 56.042 56.400 0.276 0.000 0.842 582 E CB 2.390 32.272 29.700 0.304 0.000 1.144 582 E HN 0.671 nan 8.360 nan 0.000 0.397 583 C N 3.040 122.485 119.300 0.242 0.000 2.396 583 C HA 0.434 4.895 4.460 0.001 0.000 0.321 583 C C -1.249 173.621 174.990 -0.200 0.000 1.233 583 C CA -0.575 58.355 59.018 -0.148 0.000 1.440 583 C CB -0.289 27.226 27.740 -0.374 0.000 2.110 583 C HN 0.842 nan 8.230 nan 0.000 0.473 584 Y N 4.716 124.560 120.300 -0.760 0.000 2.328 584 Y HA 0.479 5.030 4.550 0.001 0.000 0.337 584 Y C -0.084 175.402 175.900 -0.690 0.000 1.008 584 Y CA 0.086 57.472 58.100 -1.189 0.000 1.129 584 Y CB 0.666 37.872 38.460 -2.090 0.000 1.185 584 Y HN 0.757 nan 8.280 nan 0.000 0.476 585 D N 9.000 128.725 120.400 -1.124 0.000 2.412 585 D HA 0.242 4.882 4.640 0.001 0.000 0.224 585 D C -1.911 173.738 176.300 -1.085 0.000 1.093 585 D CA -2.712 50.804 54.000 -0.806 0.000 0.850 585 D CB 1.833 42.352 40.800 -0.468 0.000 1.046 585 D HN 0.358 nan 8.370 nan 0.000 0.507 586 P HA -0.088 nan 4.420 nan 0.000 0.221 586 P C 0.509 177.696 177.300 -0.188 0.000 1.150 586 P CA 0.631 63.476 63.100 -0.426 0.000 0.800 586 P CB 0.678 32.274 31.700 -0.173 0.000 0.787 587 D N 0.373 120.671 120.400 -0.169 0.000 2.144 587 D HA -0.088 4.552 4.640 0.001 0.000 0.200 587 D C 1.979 178.222 176.300 -0.096 0.000 0.978 587 D CA 1.809 55.761 54.000 -0.081 0.000 0.833 587 D CB -0.294 40.465 40.800 -0.069 0.000 0.961 587 D HN 0.326 nan 8.370 nan 0.000 0.470 588 S N -0.427 115.173 115.700 -0.167 0.000 2.539 588 S HA 0.036 4.507 4.470 0.001 0.000 0.221 588 S C 0.347 174.876 174.600 -0.119 0.000 0.987 588 S CA 0.201 58.329 58.200 -0.121 0.000 0.929 588 S CB 0.578 63.708 63.200 -0.117 0.000 0.832 588 S HN -0.021 nan 8.310 nan 0.000 0.492 589 D N 1.746 122.017 120.400 -0.215 0.000 2.697 589 D HA -0.147 4.494 4.640 0.001 0.000 0.238 589 D C -0.160 176.135 176.300 -0.009 0.000 1.152 589 D CA 1.402 55.355 54.000 -0.079 0.000 0.666 589 D CB -1.514 39.360 40.800 0.124 0.000 1.037 589 D HN 0.755 nan 8.370 nan 0.000 0.423 590 T N -2.505 111.904 114.554 -0.241 0.000 2.900 590 T HA 0.689 5.040 4.350 0.001 0.000 0.303 590 T C -0.458 174.177 174.700 -0.109 0.000 1.142 590 T CA -1.006 61.074 62.100 -0.032 0.000 1.007 590 T CB 0.966 69.823 68.868 -0.019 0.000 1.156 590 T HN 0.179 nan 8.240 nan 0.000 0.490 591 W N 1.508 122.879 121.300 0.118 0.000 2.627 591 W HA 0.694 5.354 4.660 0.001 0.000 0.339 591 W C 0.254 176.810 176.519 0.061 0.000 1.058 591 W CA -0.272 57.145 57.345 0.121 0.000 1.223 591 W CB 2.117 31.675 29.460 0.162 0.000 1.389 591 W HN 1.041 nan 8.180 nan 0.000 0.541 592 S N 0.354 116.229 115.700 0.293 0.000 2.564 592 S HA 0.488 4.959 4.470 0.001 0.000 0.274 592 S C -1.236 173.479 174.600 0.193 0.000 1.124 592 S CA -1.036 57.277 58.200 0.189 0.000 0.869 592 S CB 1.978 65.236 63.200 0.096 0.000 1.105 592 S HN 0.369 nan 8.310 nan 0.000 0.472 593 E N 1.067 121.365 120.200 0.164 0.000 2.180 593 E HA 0.389 4.740 4.350 0.001 0.000 0.283 593 E C 0.749 177.425 176.600 0.127 0.000 1.061 593 E CA -0.370 56.117 56.400 0.146 0.000 0.861 593 E CB 0.918 30.701 29.700 0.138 0.000 1.056 593 E HN 0.712 nan 8.360 nan 0.000 0.407 594 V N 1.316 121.311 119.914 0.134 0.000 3.431 594 V HA 0.352 4.473 4.120 0.001 0.000 0.253 594 V C 0.844 177.020 176.094 0.138 0.000 1.184 594 V CA 0.700 63.094 62.300 0.158 0.000 1.104 594 V CB 0.166 32.132 31.823 0.238 0.000 0.799 594 V HN 0.575 nan 8.190 nan 0.000 0.462 595 T N 0.385 114.981 114.554 0.071 0.000 2.648 595 T HA 0.504 4.855 4.350 0.001 0.000 0.300 595 T C -1.893 172.839 174.700 0.054 0.000 1.751 595 T CA -0.479 61.660 62.100 0.064 0.000 0.959 595 T CB 1.666 70.482 68.868 -0.086 0.000 1.888 595 T HN 0.863 nan 8.240 nan 0.000 0.480 596 R N 1.057 121.611 120.500 0.090 0.000 2.651 596 R HA 0.729 5.069 4.340 0.001 0.000 0.278 596 R C -0.351 175.846 176.300 -0.172 0.000 1.010 596 R CA -1.055 55.033 56.100 -0.020 0.000 0.896 596 R CB 1.327 31.593 30.300 -0.056 0.000 1.211 596 R HN 0.550 nan 8.270 nan 0.000 0.456 597 M N 1.404 120.813 119.600 -0.318 0.000 2.207 597 M HA 0.055 4.536 4.480 0.001 0.000 0.311 597 M C 1.454 177.344 176.300 -0.683 0.000 1.127 597 M CA 0.356 55.184 55.300 -0.786 0.000 1.181 597 M CB 0.915 33.227 32.600 -0.481 0.000 1.409 597 M HN 0.946 nan 8.290 nan 0.000 0.461 598 T N -2.552 111.510 114.554 -0.820 0.000 2.929 598 T HA -0.037 4.314 4.350 0.001 0.000 0.271 598 T C 0.494 174.985 174.700 -0.349 0.000 1.085 598 T CA 0.886 62.676 62.100 -0.516 0.000 1.125 598 T CB -0.421 68.159 68.868 -0.479 0.000 0.874 598 T HN 0.765 nan 8.240 nan 0.000 0.494 599 S N -0.981 114.524 115.700 -0.326 0.000 2.543 599 S HA 0.608 5.079 4.470 0.001 0.000 0.274 599 S C -0.146 174.307 174.600 -0.245 0.000 1.149 599 S CA -0.795 57.244 58.200 -0.269 0.000 0.866 599 S CB 1.086 64.149 63.200 -0.229 0.000 1.111 599 S HN 0.557 nan 8.310 nan 0.000 0.457 600 G N 1.392 110.013 108.800 -0.297 0.000 2.441 600 G HA2 0.529 4.490 3.960 0.001 0.000 0.243 600 G HA3 0.529 4.490 3.960 0.001 0.000 0.243 600 G C -0.056 174.770 174.900 -0.123 0.000 1.281 600 G CA -0.515 44.473 45.100 -0.186 0.000 0.854 600 G HN 1.115 nan 8.290 nan 0.000 0.560 601 R N -0.565 120.002 120.500 0.113 0.000 2.728 601 R HA 0.643 4.983 4.340 0.001 0.000 0.274 601 R C -0.917 175.594 176.300 0.351 0.000 1.032 601 R CA -0.700 55.553 56.100 0.256 0.000 0.866 601 R CB 0.770 31.157 30.300 0.146 0.000 1.263 601 R HN 0.814 nan 8.270 nan 0.000 0.475 602 S N -1.006 114.960 115.700 0.445 0.000 2.704 602 S HA 0.691 5.161 4.470 0.001 0.000 0.296 602 S C 0.636 175.379 174.600 0.239 0.000 1.138 602 S CA -0.244 58.151 58.200 0.324 0.000 0.875 602 S CB 1.632 65.037 63.200 0.342 0.000 1.151 602 S HN 1.760 nan 8.310 nan 0.000 0.500 603 G N -0.112 108.786 108.800 0.162 0.000 2.273 603 G HA2 -0.168 3.793 3.960 0.001 0.000 0.280 603 G HA3 -0.168 3.793 3.960 0.001 0.000 0.280 603 G C 0.156 175.129 174.900 0.122 0.000 1.047 603 G CA 0.273 45.445 45.100 0.120 0.000 0.869 603 G HN 1.905 nan 8.290 nan 0.000 0.502 604 V N -1.997 117.999 119.914 0.137 0.000 3.036 604 V HA 0.947 5.068 4.120 0.001 0.000 0.308 604 V C 0.920 177.100 176.094 0.143 0.000 1.070 604 V CA -0.182 62.201 62.300 0.138 0.000 1.056 604 V CB 1.855 33.772 31.823 0.157 0.000 1.084 604 V HN 1.240 nan 8.190 nan 0.000 0.471 605 G N 0.920 109.812 108.800 0.153 0.000 2.379 605 G HA2 0.626 4.587 3.960 0.001 0.000 0.327 605 G HA3 0.626 4.587 3.960 0.001 0.000 0.327 605 G C -1.094 173.923 174.900 0.195 0.000 1.145 605 G CA -0.589 44.612 45.100 0.168 0.000 0.905 605 G HN 1.021 nan 8.290 nan 0.000 0.466 606 V N 0.516 120.547 119.914 0.196 0.000 2.789 606 V HA 0.929 5.049 4.120 0.001 0.000 0.311 606 V C 0.148 176.361 176.094 0.198 0.000 1.073 606 V CA -0.369 62.054 62.300 0.206 0.000 0.921 606 V CB 1.360 33.302 31.823 0.198 0.000 1.009 606 V HN 1.377 nan 8.190 nan 0.000 0.426 607 A N 2.941 125.882 122.820 0.203 0.000 2.586 607 A HA 0.907 5.227 4.320 0.001 0.000 0.290 607 A C -1.792 175.905 177.584 0.188 0.000 1.086 607 A CA -0.551 51.592 52.037 0.177 0.000 0.665 607 A CB 1.865 20.959 19.000 0.156 0.000 1.279 607 A HN 0.777 nan 8.150 nan 0.000 0.423 608 V N 0.374 120.379 119.914 0.152 0.000 2.604 608 V HA 0.896 5.017 4.120 0.001 0.000 0.305 608 V C 0.180 176.349 176.094 0.125 0.000 1.043 608 V CA 0.130 62.519 62.300 0.148 0.000 0.888 608 V CB 1.534 33.419 31.823 0.103 0.000 0.995 608 V HN 1.316 nan 8.190 nan 0.000 0.429 609 T N 3.799 118.452 114.554 0.166 0.000 2.661 609 T HA 0.415 4.766 4.350 0.001 0.000 0.305 609 T C -0.807 173.990 174.700 0.162 0.000 1.441 609 T CA -0.735 61.422 62.100 0.095 0.000 0.999 609 T CB 1.508 70.350 68.868 -0.043 0.000 1.650 609 T HN 0.816 nan 8.240 nan 0.000 0.489 610 M N 2.309 121.964 119.600 0.091 0.000 2.250 610 M HA 0.329 4.809 4.480 0.001 0.000 0.325 610 M C 0.331 176.727 176.300 0.160 0.000 1.084 610 M CA -0.083 55.269 55.300 0.087 0.000 1.161 610 M CB -0.538 32.082 32.600 0.034 0.000 1.481 610 M HN 0.755 nan 8.290 nan 0.000 0.449 611 E N 3.526 123.782 120.200 0.094 0.000 2.404 611 E HA 0.396 4.747 4.350 0.001 0.000 0.261 611 E C -2.384 174.278 176.600 0.103 0.000 1.074 611 E CA -1.547 54.905 56.400 0.088 0.000 0.917 611 E CB -0.466 29.228 29.700 -0.010 0.000 0.965 611 E HN 0.546 nan 8.360 nan 0.000 0.433 612 P HA -0.064 nan 4.420 nan 0.000 0.280 612 P C -0.081 177.238 177.300 0.032 0.000 1.278 612 P CA -0.341 62.818 63.100 0.098 0.000 0.787 612 P CB 0.266 32.060 31.700 0.156 0.000 1.163 613 C N 0.000 119.306 119.300 0.009 0.000 2.653 613 C HA 0.000 4.461 4.460 0.001 0.000 0.325 613 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 613 C CB 0.000 27.741 27.740 0.001 0.000 2.134 613 C HN 0.000 nan 8.230 nan 0.000 0.568