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 3fg6_1_B DATA FIRST_RESID 396 DATA SEQUENCE GKVEIWRVEN NGRIQVDQNS YGEFYGGDCY IILYTYPRGQ IIYTWQGANA DATA SEQUENCE TRDELTTSAF LTVQLDRSLG GQAVQIRVSQ GKEPVHLLSL FKDKPLIIYX DATA SEQUENCE XXXXXXXXXX XXXPTRLFQV RRNLASITRI VEVDVDANSL NSNDVFVLKL DATA SEQUENCE PQNSGYIWVG KGASQEEEKG AEYVASVLKC KTLRIQEGEE PEEFWNSLGG DATA SEQUENCE KKDYQTSPLL ETQAEDHPPR LYGCSNKTGR FVIEEIPGEF TQDDLAEDDV DATA SEQUENCE MLLDAWEQIF IWIGKDANEV EKKESLKSAK MYLXXXXXXX XXXTPIVIIK DATA SEQUENCE QGHEPPTFTG WFLGWDSSKW 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 396 G HA2 0.000 nan 3.960 nan 0.000 0.244 396 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 396 G C 0.000 174.867 174.900 -0.054 0.000 0.946 396 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 397 K N 0.811 121.136 120.400 -0.125 0.000 2.156 397 K HA 0.700 5.020 4.320 -0.000 0.000 0.271 397 K C -0.303 176.293 176.600 -0.007 0.000 0.995 397 K CA -0.431 55.831 56.287 -0.042 0.000 0.890 397 K CB 1.680 34.162 32.500 -0.029 0.000 1.073 397 K HN 0.027 nan 8.250 nan 0.000 0.454 398 V N 3.695 123.655 119.914 0.078 0.000 2.495 398 V HA 0.357 4.476 4.120 -0.000 0.000 0.298 398 V C -0.767 175.395 176.094 0.113 0.000 1.031 398 V CA -0.783 61.600 62.300 0.138 0.000 0.871 398 V CB 1.619 33.524 31.823 0.137 0.000 0.988 398 V HN 0.822 nan 8.190 nan 0.000 0.432 399 E N 4.229 124.445 120.200 0.028 0.000 2.234 399 E HA 0.673 5.023 4.350 -0.000 0.000 0.266 399 E C -1.359 175.027 176.600 -0.357 0.000 0.877 399 E CA -0.546 55.730 56.400 -0.207 0.000 0.758 399 E CB 2.760 32.221 29.700 -0.398 0.000 1.170 399 E HN 0.568 nan 8.360 nan 0.000 0.415 400 I N 2.413 122.655 120.570 -0.546 0.000 2.436 400 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 400 I C -0.734 175.187 176.117 -0.327 0.000 1.010 400 I CA -0.773 60.292 61.300 -0.391 0.000 1.098 400 I CB 1.290 38.885 38.000 -0.675 0.000 1.266 400 I HN 0.320 nan 8.210 nan 0.000 0.434 401 W N 5.043 126.445 121.300 0.170 0.000 2.666 401 W HA 0.498 5.158 4.660 -0.000 0.000 0.334 401 W C 0.013 176.647 176.519 0.193 0.000 1.051 401 W CA -0.768 56.678 57.345 0.168 0.000 1.224 401 W CB 2.108 31.641 29.460 0.122 0.000 1.405 401 W HN 0.427 nan 8.180 nan 0.000 0.513 402 R N 1.279 121.977 120.500 0.330 0.000 2.410 402 R HA 0.449 4.789 4.340 -0.000 0.000 0.288 402 R C -0.947 175.389 176.300 0.060 0.000 1.051 402 R CA -0.269 55.846 56.100 0.025 0.000 1.021 402 R CB 1.131 31.447 30.300 0.026 0.000 1.032 402 R HN 0.261 nan 8.270 nan 0.000 0.481 403 V N 4.083 123.968 119.914 -0.050 0.000 2.368 403 V HA 0.221 4.341 4.120 -0.000 0.000 0.266 403 V C -0.053 176.046 176.094 0.009 0.000 1.045 403 V CA -0.130 62.182 62.300 0.019 0.000 0.899 403 V CB 0.851 32.696 31.823 0.037 0.000 1.006 403 V HN 0.811 nan 8.190 nan 0.000 0.470 404 E N 4.164 124.385 120.200 0.035 0.000 2.355 404 E HA 0.386 4.736 4.350 -0.000 0.000 0.261 404 E C 0.957 177.577 176.600 0.033 0.000 0.943 404 E CA -0.159 56.257 56.400 0.028 0.000 0.806 404 E CB 1.021 30.741 29.700 0.033 0.000 1.286 404 E HN 0.648 nan 8.360 nan 0.000 0.424 405 N N 1.557 120.270 118.700 0.023 0.000 1.444 405 N HA -0.392 4.348 4.740 -0.000 0.000 0.135 405 N C -0.115 175.410 175.510 0.026 0.000 0.224 405 N CA 2.566 55.627 53.050 0.019 0.000 1.239 405 N CB -0.765 37.733 38.487 0.017 0.000 1.316 405 N HN 0.591 nan 8.380 nan 0.000 0.549 406 N N 0.972 119.696 118.700 0.040 0.000 2.547 406 N HA 0.387 5.127 4.740 -0.000 0.000 0.285 406 N C -0.195 175.377 175.510 0.104 0.000 1.600 406 N CA 0.426 53.515 53.050 0.065 0.000 0.872 406 N CB 1.387 39.893 38.487 0.031 0.000 1.412 406 N HN 0.734 nan 8.380 nan 0.000 0.489 407 G N 0.188 109.034 108.800 0.078 0.000 2.554 407 G HA2 0.448 4.408 3.960 -0.000 0.000 0.306 407 G HA3 0.448 4.408 3.960 -0.000 0.000 0.306 407 G C -1.572 173.350 174.900 0.037 0.000 1.320 407 G CA -0.671 44.460 45.100 0.051 0.000 0.800 407 G HN 0.029 nan 8.290 nan 0.000 0.481 408 R N -0.398 120.104 120.500 0.003 0.000 2.295 408 R HA 0.604 4.944 4.340 -0.000 0.000 0.324 408 R C -0.492 175.902 176.300 0.157 0.000 0.968 408 R CA -0.367 55.760 56.100 0.045 0.000 0.837 408 R CB 1.691 31.885 30.300 -0.177 0.000 1.133 408 R HN 0.362 nan 8.270 nan 0.000 0.450 409 I N 2.942 123.641 120.570 0.214 0.000 2.354 409 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 409 I C 0.220 176.535 176.117 0.330 0.000 0.989 409 I CA -0.705 60.735 61.300 0.233 0.000 1.188 409 I CB 1.715 39.801 38.000 0.144 0.000 1.342 409 I HN 0.396 nan 8.210 nan 0.000 0.457 410 Q N 3.876 123.881 119.800 0.341 0.000 2.269 410 Q HA 0.075 4.415 4.340 -0.000 0.000 0.300 410 Q C -0.378 175.704 176.000 0.137 0.000 1.070 410 Q CA 0.117 56.033 55.803 0.188 0.000 0.957 410 Q CB 1.150 29.961 28.738 0.121 0.000 1.131 410 Q HN 0.441 nan 8.270 nan 0.000 0.377 411 V N 3.673 123.656 119.914 0.114 0.000 2.649 411 V HA -0.003 4.117 4.120 -0.000 0.000 0.292 411 V C 0.200 176.399 176.094 0.175 0.000 1.055 411 V CA -0.307 62.093 62.300 0.167 0.000 1.023 411 V CB 1.551 33.488 31.823 0.189 0.000 0.992 411 V HN 0.820 nan 8.190 nan 0.000 0.480 412 D N 3.993 124.475 120.400 0.136 0.000 2.533 412 D HA -0.091 4.549 4.640 -0.000 0.000 0.236 412 D C 0.886 177.224 176.300 0.064 0.000 1.137 412 D CA 0.258 54.304 54.000 0.077 0.000 0.867 412 D CB 1.375 42.207 40.800 0.054 0.000 1.170 412 D HN 0.745 nan 8.370 nan 0.000 0.474 413 Q N 3.855 123.591 119.800 -0.106 0.000 2.096 413 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 413 Q C 1.204 176.996 176.000 -0.346 0.000 0.982 413 Q CA 1.924 57.467 55.803 -0.433 0.000 0.850 413 Q CB -0.170 28.350 28.738 -0.363 0.000 0.901 413 Q HN 0.505 nan 8.270 nan 0.000 0.422 414 N N -0.855 117.759 118.700 -0.144 0.000 2.309 414 N HA -0.034 4.705 4.740 -0.000 0.000 0.182 414 N C 0.733 176.238 175.510 -0.009 0.000 1.018 414 N CA 1.213 54.218 53.050 -0.074 0.000 0.876 414 N CB -0.028 38.429 38.487 -0.051 0.000 0.972 414 N HN 0.110 nan 8.380 nan 0.000 0.434 415 S N -0.550 115.167 115.700 0.028 0.000 2.671 415 S HA 0.115 4.585 4.470 -0.000 0.000 0.220 415 S C -0.224 174.387 174.600 0.019 0.000 0.951 415 S CA -0.373 57.841 58.200 0.023 0.000 0.932 415 S CB -0.338 62.875 63.200 0.021 0.000 0.777 415 S HN 0.334 nan 8.310 nan 0.000 0.508 416 Y N 1.545 121.753 120.300 -0.153 0.000 2.677 416 Y HA 0.264 4.814 4.550 -0.000 0.000 0.335 416 Y C 1.667 177.477 175.900 -0.150 0.000 1.162 416 Y CA 0.238 58.242 58.100 -0.160 0.000 1.483 416 Y CB 0.282 38.707 38.460 -0.059 0.000 1.209 416 Y HN 0.391 nan 8.280 nan 0.000 0.528 417 G N 2.907 111.489 108.800 -0.363 0.000 2.238 417 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.217 417 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.217 417 G C -0.187 174.250 174.900 -0.772 0.000 0.996 417 G CA -0.494 44.267 45.100 -0.565 0.000 0.632 417 G HN 0.585 nan 8.290 nan 0.000 0.503 418 E N 0.455 120.204 120.200 -0.752 0.000 2.089 418 E HA 0.579 4.929 4.350 -0.000 0.000 0.284 418 E C -0.748 175.292 176.600 -0.932 0.000 1.023 418 E CA -0.361 55.663 56.400 -0.628 0.000 0.819 418 E CB 0.457 30.017 29.700 -0.233 0.000 1.076 418 E HN 0.293 nan 8.360 nan 0.000 0.396 419 F N 1.632 121.201 119.950 -0.636 0.000 2.522 419 F HA 0.376 4.903 4.527 -0.000 0.000 0.324 419 F C -0.333 175.356 175.800 -0.186 0.000 1.077 419 F CA -1.045 56.543 58.000 -0.687 0.000 0.944 419 F CB 1.005 39.229 39.000 -1.294 0.000 1.175 419 F HN 0.333 nan 8.300 nan 0.000 0.468 420 Y N 0.520 121.183 120.300 0.604 0.000 2.313 420 Y HA 0.341 4.890 4.550 -0.000 0.000 0.332 420 Y C 1.312 177.541 175.900 0.548 0.000 1.071 420 Y CA -0.241 58.183 58.100 0.541 0.000 1.169 420 Y CB 1.373 40.100 38.460 0.446 0.000 1.192 420 Y HN 0.796 nan 8.280 nan 0.000 0.487 421 G N 1.733 110.858 108.800 0.542 0.000 2.448 421 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 421 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 421 G C 1.518 176.600 174.900 0.304 0.000 1.127 421 G CA 0.751 46.087 45.100 0.394 0.000 0.766 421 G HN 0.897 nan 8.290 nan 0.000 0.552 422 G N -0.688 108.298 108.800 0.309 0.000 3.314 422 G HA2 0.361 4.321 3.960 -0.000 0.000 0.238 422 G HA3 0.361 4.321 3.960 -0.000 0.000 0.238 422 G C -0.442 174.580 174.900 0.204 0.000 1.184 422 G CA -0.160 45.055 45.100 0.193 0.000 0.806 422 G HN 0.222 nan 8.290 nan 0.000 0.536 423 D N -1.119 119.483 120.400 0.337 0.000 2.523 423 D HA 0.518 5.158 4.640 -0.000 0.000 0.236 423 D C -0.701 175.811 176.300 0.354 0.000 1.094 423 D CA -0.333 53.834 54.000 0.279 0.000 0.942 423 D CB 1.964 42.924 40.800 0.267 0.000 1.447 423 D HN -0.075 nan 8.370 nan 0.000 0.479 424 C N 1.180 120.581 119.300 0.169 0.000 2.435 424 C HA 0.647 5.106 4.460 -0.000 0.000 0.333 424 C C -0.832 174.246 174.990 0.147 0.000 1.202 424 C CA -0.591 58.585 59.018 0.264 0.000 1.830 424 C CB -0.104 27.729 27.740 0.156 0.000 2.326 424 C HN 0.433 nan 8.230 nan 0.000 0.507 425 Y N 1.145 121.708 120.300 0.439 0.000 2.512 425 Y HA 0.657 5.207 4.550 -0.000 0.000 0.348 425 Y C 0.076 176.201 175.900 0.375 0.000 0.990 425 Y CA -0.872 57.483 58.100 0.425 0.000 1.033 425 Y CB 1.001 39.776 38.460 0.526 0.000 1.259 425 Y HN 0.429 nan 8.280 nan 0.000 0.461 426 I N 4.689 125.564 120.570 0.509 0.000 2.354 426 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 426 I C -0.891 175.529 176.117 0.504 0.000 1.007 426 I CA -0.373 61.194 61.300 0.445 0.000 1.167 426 I CB 0.790 38.993 38.000 0.339 0.000 1.320 426 I HN 0.403 nan 8.210 nan 0.000 0.458 427 I N 7.159 127.988 120.570 0.432 0.000 2.330 427 I HA 0.269 4.438 4.170 -0.000 0.000 0.289 427 I C -0.583 175.763 176.117 0.382 0.000 1.001 427 I CA -0.613 60.908 61.300 0.368 0.000 1.193 427 I CB 1.523 39.731 38.000 0.346 0.000 1.345 427 I HN 0.366 nan 8.210 nan 0.000 0.461 428 L N 8.511 129.953 121.223 0.364 0.000 2.280 428 L HA 0.418 4.758 4.340 -0.000 0.000 0.287 428 L C -1.337 175.726 176.870 0.322 0.000 1.023 428 L CA -0.367 54.683 54.840 0.350 0.000 0.819 428 L CB 0.764 43.094 42.059 0.452 0.000 1.212 428 L HN 0.425 nan 8.230 nan 0.000 0.420 429 Y N 4.129 124.543 120.300 0.190 0.000 2.331 429 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 429 Y C -0.242 175.798 175.900 0.233 0.000 0.976 429 Y CA -0.537 57.679 58.100 0.194 0.000 1.137 429 Y CB 1.216 39.818 38.460 0.236 0.000 1.172 429 Y HN 0.753 nan 8.280 nan 0.000 0.478 430 T N 4.521 118.937 114.554 -0.229 0.000 2.829 430 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 430 T C -1.179 173.407 174.700 -0.190 0.000 0.999 430 T CA -0.570 61.462 62.100 -0.115 0.000 0.983 430 T CB 1.323 70.166 68.868 -0.042 0.000 0.968 430 T HN 0.703 nan 8.240 nan 0.000 0.446 431 Y N -0.310 119.827 120.300 -0.272 0.000 2.713 431 Y HA 0.570 5.120 4.550 -0.000 0.000 0.335 431 Y C -2.509 173.346 175.900 -0.074 0.000 1.222 431 Y CA -2.460 55.525 58.100 -0.192 0.000 1.061 431 Y CB 0.128 38.475 38.460 -0.188 0.000 1.314 431 Y HN 0.338 nan 8.280 nan 0.000 0.453 432 P HA -0.197 nan 4.420 nan 0.000 0.220 432 P C 0.672 177.762 177.300 -0.350 0.000 1.155 432 P CA 1.593 64.588 63.100 -0.174 0.000 0.880 432 P CB 0.188 31.877 31.700 -0.018 0.000 0.790 433 R N 0.050 120.156 120.500 -0.656 0.000 4.141 433 R HA 0.416 4.756 4.340 -0.000 0.000 0.281 433 R C 0.670 176.465 176.300 -0.841 0.000 1.608 433 R CA 0.411 56.183 56.100 -0.547 0.000 1.426 433 R CB -0.924 29.317 30.300 -0.099 0.000 1.432 433 R HN 0.273 nan 8.270 nan 0.000 0.708 434 G N 0.623 108.989 108.800 -0.724 0.000 2.548 434 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.208 434 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.208 434 G C -1.295 173.423 174.900 -0.303 0.000 1.308 434 G CA -0.778 44.079 45.100 -0.405 0.000 0.924 434 G HN 0.296 nan 8.290 nan 0.000 0.540 435 Q N -0.726 119.057 119.800 -0.029 0.000 2.377 435 Q HA 0.746 5.086 4.340 -0.000 0.000 0.271 435 Q C -0.728 175.373 176.000 0.168 0.000 1.077 435 Q CA -0.744 55.121 55.803 0.103 0.000 0.820 435 Q CB 2.754 31.519 28.738 0.045 0.000 1.347 435 Q HN 0.648 nan 8.270 nan 0.000 0.444 436 I N 2.103 122.798 120.570 0.209 0.000 2.466 436 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 436 I C -0.643 175.452 176.117 -0.037 0.000 1.026 436 I CA -0.703 60.613 61.300 0.026 0.000 1.078 436 I CB 1.834 39.798 38.000 -0.060 0.000 1.249 436 I HN 0.450 nan 8.210 nan 0.000 0.429 437 I N 6.416 126.921 120.570 -0.109 0.000 2.328 437 I HA 0.272 4.441 4.170 -0.000 0.000 0.287 437 I C -1.024 175.037 176.117 -0.095 0.000 1.012 437 I CA -0.574 60.715 61.300 -0.019 0.000 1.195 437 I CB 0.573 38.597 38.000 0.040 0.000 1.350 437 I HN 0.377 nan 8.210 nan 0.000 0.464 438 Y N 4.068 124.477 120.300 0.181 0.000 2.350 438 Y HA 0.257 4.807 4.550 -0.000 0.000 0.340 438 Y C 0.739 176.762 175.900 0.206 0.000 1.006 438 Y CA -0.599 57.606 58.100 0.175 0.000 1.166 438 Y CB 1.038 39.605 38.460 0.179 0.000 1.168 438 Y HN 0.400 nan 8.280 nan 0.000 0.502 439 T N 3.860 118.599 114.554 0.309 0.000 2.891 439 T HA 0.028 4.378 4.350 -0.000 0.000 0.315 439 T C -0.743 174.120 174.700 0.273 0.000 1.054 439 T CA -0.573 61.687 62.100 0.266 0.000 0.958 439 T CB -0.349 68.617 68.868 0.164 0.000 1.008 439 T HN 0.568 nan 8.240 nan 0.000 0.521 440 W N 4.042 125.428 121.300 0.143 0.000 2.388 440 W HA 0.283 4.943 4.660 -0.000 0.000 0.308 440 W C -0.108 176.462 176.519 0.085 0.000 1.263 440 W CA -0.451 56.914 57.345 0.035 0.000 1.286 440 W CB 0.436 29.803 29.460 -0.155 0.000 1.294 440 W HN 0.527 nan 8.180 nan 0.000 0.493 441 Q N 4.648 124.209 119.800 -0.398 0.000 2.333 441 Q HA 0.400 4.740 4.340 -0.000 0.000 0.265 441 Q C 0.441 176.019 176.000 -0.704 0.000 0.989 441 Q CA -0.738 54.873 55.803 -0.320 0.000 0.842 441 Q CB 1.751 30.377 28.738 -0.187 0.000 1.262 441 Q HN 0.657 nan 8.270 nan 0.000 0.451 442 G N 0.912 109.473 108.800 -0.399 0.000 2.442 442 G HA2 0.277 4.237 3.960 -0.000 0.000 0.249 442 G HA3 0.277 4.237 3.960 -0.000 0.000 0.249 442 G C 0.841 175.603 174.900 -0.230 0.000 1.263 442 G CA 0.016 44.907 45.100 -0.350 0.000 0.846 442 G HN 0.779 nan 8.290 nan 0.000 0.555 443 A N 2.311 124.999 122.820 -0.220 0.000 2.076 443 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 443 A C 1.990 179.503 177.584 -0.117 0.000 1.160 443 A CA 1.359 53.296 52.037 -0.167 0.000 0.653 443 A CB -0.087 18.821 19.000 -0.154 0.000 0.801 443 A HN 0.560 nan 8.150 nan 0.000 0.455 444 N N -0.487 118.180 118.700 -0.055 0.000 2.236 444 N HA 0.242 4.982 4.740 -0.000 0.000 0.196 444 N C 0.342 175.851 175.510 -0.000 0.000 1.114 444 N CA 0.641 53.671 53.050 -0.033 0.000 0.859 444 N CB 0.135 38.622 38.487 -0.000 0.000 0.982 444 N HN 0.416 nan 8.380 nan 0.000 0.493 445 A N 1.266 124.090 122.820 0.007 0.000 2.511 445 A HA 0.210 4.529 4.320 -0.000 0.000 0.242 445 A C 0.972 178.558 177.584 0.004 0.000 1.069 445 A CA -0.105 51.947 52.037 0.025 0.000 0.763 445 A CB -0.139 18.878 19.000 0.029 0.000 1.001 445 A HN 0.291 nan 8.150 nan 0.000 0.498 446 T N 0.682 115.243 114.554 0.012 0.000 2.900 446 T HA 0.219 4.569 4.350 -0.000 0.000 0.307 446 T C 1.090 175.794 174.700 0.006 0.000 1.065 446 T CA -0.235 61.867 62.100 0.005 0.000 1.105 446 T CB 0.506 69.377 68.868 0.006 0.000 0.979 446 T HN 0.652 nan 8.240 nan 0.000 0.544 447 R N 0.778 121.281 120.500 0.004 0.000 2.200 447 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 447 R C 1.970 178.276 176.300 0.009 0.000 1.127 447 R CA 1.625 57.729 56.100 0.007 0.000 0.989 447 R CB -0.459 29.846 30.300 0.008 0.000 0.869 447 R HN 0.895 nan 8.270 nan 0.000 0.459 448 D N 0.935 121.339 120.400 0.007 0.000 2.117 448 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 448 D C 1.492 177.801 176.300 0.015 0.000 0.987 448 D CA 1.298 55.301 54.000 0.005 0.000 0.829 448 D CB 0.187 40.987 40.800 -0.000 0.000 0.961 448 D HN 0.232 nan 8.370 nan 0.000 0.460 449 E N -0.363 119.850 120.200 0.021 0.000 2.106 449 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 449 E C 2.297 178.924 176.600 0.046 0.000 0.984 449 E CA 0.597 57.018 56.400 0.035 0.000 0.806 449 E CB -0.042 29.681 29.700 0.038 0.000 0.750 449 E HN 0.375 nan 8.360 nan 0.000 0.458 450 L N 0.524 121.768 121.223 0.034 0.000 2.079 450 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 450 L C 2.400 179.299 176.870 0.049 0.000 1.081 450 L CA 1.193 56.053 54.840 0.034 0.000 0.752 450 L CB -0.626 41.442 42.059 0.015 0.000 0.896 450 L HN 0.181 nan 8.230 nan 0.000 0.433 451 T N -1.429 113.152 114.554 0.045 0.000 2.851 451 T HA -0.115 4.235 4.350 -0.000 0.000 0.262 451 T C 1.933 176.694 174.700 0.102 0.000 1.043 451 T CA 1.687 63.821 62.100 0.057 0.000 1.140 451 T CB -0.152 68.730 68.868 0.024 0.000 0.872 451 T HN 0.346 nan 8.240 nan 0.000 0.446 452 T N 2.292 116.901 114.554 0.092 0.000 2.821 452 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 452 T C 2.498 177.316 174.700 0.196 0.000 1.046 452 T CA 1.482 63.676 62.100 0.157 0.000 1.139 452 T CB -0.457 68.471 68.868 0.100 0.000 0.871 452 T HN 0.587 nan 8.240 nan 0.000 0.454 453 S N 2.323 118.100 115.700 0.128 0.000 2.368 453 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 453 S C 2.450 177.112 174.600 0.104 0.000 1.030 453 S CA 1.013 59.281 58.200 0.115 0.000 0.999 453 S CB -0.749 62.516 63.200 0.108 0.000 0.844 453 S HN 0.505 nan 8.310 nan 0.000 0.459 454 A N 1.257 124.142 122.820 0.108 0.000 1.902 454 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 454 A C 2.014 179.660 177.584 0.103 0.000 1.181 454 A CA 1.468 53.560 52.037 0.092 0.000 0.623 454 A CB -1.144 17.908 19.000 0.086 0.000 0.818 454 A HN 0.651 nan 8.150 nan 0.000 0.443 455 F N 0.493 120.448 119.950 0.008 0.000 2.171 455 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 455 F C 1.720 177.515 175.800 -0.009 0.000 1.090 455 F CA 1.620 59.619 58.000 -0.001 0.000 1.293 455 F CB -0.191 38.807 39.000 -0.003 0.000 1.013 455 F HN 0.128 nan 8.300 nan 0.000 0.486 456 L N -0.043 121.070 121.223 -0.182 0.000 2.240 456 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 456 L C 2.546 179.277 176.870 -0.232 0.000 1.106 456 L CA 1.398 56.059 54.840 -0.299 0.000 0.793 456 L CB -0.973 41.038 42.059 -0.080 0.000 0.927 456 L HN 0.330 nan 8.230 nan 0.000 0.446 457 T N -3.777 110.709 114.554 -0.114 0.000 2.904 457 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 457 T C 1.812 176.447 174.700 -0.108 0.000 1.059 457 T CA 0.734 62.790 62.100 -0.073 0.000 1.137 457 T CB -0.473 68.397 68.868 0.004 0.000 0.879 457 T HN 0.041 nan 8.240 nan 0.000 0.467 458 V N 1.499 121.328 119.914 -0.141 0.000 2.295 458 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 458 V C 3.015 178.985 176.094 -0.208 0.000 1.049 458 V CA 1.824 64.037 62.300 -0.144 0.000 1.024 458 V CB -0.862 30.892 31.823 -0.115 0.000 0.648 458 V HN 0.357 nan 8.190 nan 0.000 0.447 459 Q N -0.630 118.955 119.800 -0.359 0.000 2.061 459 Q HA -0.209 4.130 4.340 -0.000 0.000 0.204 459 Q C 2.025 177.885 176.000 -0.233 0.000 0.984 459 Q CA 1.818 57.409 55.803 -0.352 0.000 0.846 459 Q CB -0.712 27.710 28.738 -0.527 0.000 0.902 459 Q HN 0.548 nan 8.270 nan 0.000 0.421 460 L N 0.368 121.457 121.223 -0.224 0.000 2.027 460 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 460 L C 1.775 178.578 176.870 -0.112 0.000 1.074 460 L CA 2.297 57.028 54.840 -0.181 0.000 0.745 460 L CB -0.807 41.142 42.059 -0.183 0.000 0.898 460 L HN 0.253 nan 8.230 nan 0.000 0.433 461 D N -0.753 119.592 120.400 -0.091 0.000 2.123 461 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 461 D C 2.276 178.541 176.300 -0.058 0.000 0.992 461 D CA 1.448 55.413 54.000 -0.058 0.000 0.833 461 D CB -0.001 40.771 40.800 -0.047 0.000 0.954 461 D HN 0.269 nan 8.370 nan 0.000 0.455 462 R N -0.386 120.069 120.500 -0.075 0.000 2.115 462 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 462 R C 2.388 178.653 176.300 -0.058 0.000 1.111 462 R CA 1.322 57.384 56.100 -0.063 0.000 0.976 462 R CB -0.186 30.070 30.300 -0.072 0.000 0.870 462 R HN 0.268 nan 8.270 nan 0.000 0.445 463 S N -0.025 115.632 115.700 -0.072 0.000 2.522 463 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 463 S C 1.656 176.230 174.600 -0.043 0.000 0.986 463 S CA 0.484 58.648 58.200 -0.061 0.000 0.929 463 S CB 0.047 63.199 63.200 -0.080 0.000 0.769 463 S HN 0.223 nan 8.310 nan 0.000 0.529 464 L N 0.457 121.657 121.223 -0.040 0.000 2.607 464 L HA 0.423 4.763 4.340 -0.000 0.000 0.228 464 L C 1.842 178.696 176.870 -0.025 0.000 1.123 464 L CA 0.440 55.265 54.840 -0.026 0.000 0.890 464 L CB 0.052 42.100 42.059 -0.017 0.000 1.103 464 L HN 0.590 nan 8.230 nan 0.000 0.468 465 G N -0.890 107.893 108.800 -0.028 0.000 2.255 465 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.196 465 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.196 465 G C 0.873 175.758 174.900 -0.025 0.000 0.998 465 G CA -0.307 44.778 45.100 -0.025 0.000 0.656 465 G HN 0.502 nan 8.290 nan 0.000 0.490 466 G N -0.647 108.136 108.800 -0.027 0.000 2.132 466 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.234 466 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.234 466 G C 0.651 175.539 174.900 -0.021 0.000 0.989 466 G CA 1.190 46.275 45.100 -0.024 0.000 0.676 466 G HN 1.073 nan 8.290 nan 0.000 0.522 467 Q N -0.081 119.706 119.800 -0.022 0.000 2.408 467 Q HA 0.636 4.976 4.340 -0.000 0.000 0.205 467 Q C 1.729 177.719 176.000 -0.018 0.000 0.919 467 Q CA 1.139 56.928 55.803 -0.023 0.000 0.932 467 Q CB 0.174 28.893 28.738 -0.031 0.000 1.058 467 Q HN 1.068 nan 8.270 nan 0.000 0.517 468 A N -0.092 122.719 122.820 -0.013 0.000 2.425 468 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 468 A C -0.334 177.245 177.584 -0.007 0.000 1.084 468 A CA -0.446 51.589 52.037 -0.003 0.000 0.781 468 A CB 0.485 19.486 19.000 0.002 0.000 1.019 468 A HN 0.094 nan 8.150 nan 0.000 0.490 469 V N 2.807 122.718 119.914 -0.005 0.000 2.614 469 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 469 V C 0.292 176.357 176.094 -0.049 0.000 1.049 469 V CA 0.122 62.409 62.300 -0.021 0.000 1.038 469 V CB 0.793 32.603 31.823 -0.021 0.000 0.980 469 V HN 0.950 nan 8.190 nan 0.000 0.481 470 Q N 4.080 123.858 119.800 -0.036 0.000 2.333 470 Q HA 0.673 5.013 4.340 -0.000 0.000 0.268 470 Q C -1.139 174.849 176.000 -0.019 0.000 1.007 470 Q CA -0.190 55.594 55.803 -0.031 0.000 0.810 470 Q CB 2.345 31.080 28.738 -0.005 0.000 1.264 470 Q HN 0.676 nan 8.270 nan 0.000 0.452 471 I N 1.858 122.417 120.570 -0.018 0.000 2.439 471 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 471 I C -0.368 175.827 176.117 0.130 0.000 1.021 471 I CA -0.627 60.709 61.300 0.059 0.000 1.091 471 I CB 1.567 39.624 38.000 0.095 0.000 1.242 471 I HN 0.336 nan 8.210 nan 0.000 0.439 472 R N 5.947 126.503 120.500 0.094 0.000 2.242 472 R HA 0.447 4.786 4.340 -0.000 0.000 0.334 472 R C -1.244 175.096 176.300 0.067 0.000 1.071 472 R CA -0.293 55.853 56.100 0.077 0.000 0.922 472 R CB 0.805 31.129 30.300 0.041 0.000 1.023 472 R HN 0.409 nan 8.270 nan 0.000 0.458 473 V N 3.747 123.700 119.914 0.065 0.000 2.328 473 V HA 0.160 4.280 4.120 -0.000 0.000 0.278 473 V C 0.309 176.264 176.094 -0.232 0.000 1.021 473 V CA -0.527 61.767 62.300 -0.010 0.000 0.838 473 V CB 1.501 33.384 31.823 0.100 0.000 0.999 473 V HN 0.732 nan 8.190 nan 0.000 0.447 474 S N 3.307 118.872 115.700 -0.225 0.000 2.576 474 S HA 0.180 4.650 4.470 -0.000 0.000 0.276 474 S C 0.187 174.491 174.600 -0.493 0.000 1.339 474 S CA -0.252 57.744 58.200 -0.340 0.000 1.039 474 S CB 0.750 63.839 63.200 -0.185 0.000 0.902 474 S HN 0.855 nan 8.310 nan 0.000 0.516 475 Q N 0.970 120.355 119.800 -0.692 0.000 2.283 475 Q HA 0.223 4.563 4.340 -0.000 0.000 0.301 475 Q C 1.171 177.066 176.000 -0.175 0.000 1.063 475 Q CA 0.987 56.454 55.803 -0.559 0.000 0.952 475 Q CB -0.215 28.229 28.738 -0.490 0.000 1.166 475 Q HN 1.015 nan 8.270 nan 0.000 0.381 476 G N 3.807 112.593 108.800 -0.023 0.000 2.184 476 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 476 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 476 G C 0.287 175.171 174.900 -0.026 0.000 0.975 476 G CA 0.457 45.550 45.100 -0.012 0.000 0.642 476 G HN 0.616 nan 8.290 nan 0.000 0.536 477 K N 0.811 121.184 120.400 -0.044 0.000 2.593 477 K HA 0.293 4.613 4.320 -0.000 0.000 0.208 477 K C 0.280 176.873 176.600 -0.012 0.000 1.051 477 K CA -0.220 56.050 56.287 -0.028 0.000 1.111 477 K CB 0.625 33.104 32.500 -0.035 0.000 0.849 477 K HN 0.480 nan 8.250 nan 0.000 0.479 478 E N 2.333 122.534 120.200 0.001 0.000 2.415 478 E HA 0.045 4.395 4.350 -0.000 0.000 0.260 478 E C -2.305 174.283 176.600 -0.021 0.000 1.016 478 E CA -1.340 55.061 56.400 0.002 0.000 0.924 478 E CB 0.009 29.715 29.700 0.011 0.000 0.961 478 E HN 0.042 nan 8.360 nan 0.000 0.459 479 P HA -0.097 nan 4.420 nan 0.000 0.271 479 P C 0.814 178.099 177.300 -0.025 0.000 1.233 479 P CA -0.211 62.891 63.100 0.005 0.000 0.789 479 P CB 0.531 32.272 31.700 0.069 0.000 0.951 480 V N -1.455 118.460 119.914 0.001 0.000 2.759 480 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 480 V C 2.026 178.105 176.094 -0.024 0.000 1.080 480 V CA 2.066 64.357 62.300 -0.014 0.000 1.101 480 V CB -1.829 29.992 31.823 -0.004 0.000 0.698 480 V HN 0.588 nan 8.190 nan 0.000 0.477 481 H N 0.706 119.722 119.070 -0.090 0.000 2.343 481 H HA -0.039 4.517 4.556 -0.000 0.000 0.303 481 H C 1.941 177.133 175.328 -0.228 0.000 1.068 481 H CA 1.994 57.962 56.048 -0.134 0.000 1.359 481 H CB -0.162 29.543 29.762 -0.095 0.000 1.402 481 H HN 0.361 nan 8.280 nan 0.000 0.515 482 L N 0.626 121.579 121.223 -0.450 0.000 1.990 482 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 482 L C 2.117 178.784 176.870 -0.338 0.000 1.072 482 L CA 1.724 56.167 54.840 -0.660 0.000 0.755 482 L CB -1.075 40.443 42.059 -0.903 0.000 0.889 482 L HN 0.462 nan 8.230 nan 0.000 0.432 483 L N 0.034 121.173 121.223 -0.139 0.000 2.021 483 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 483 L C 1.718 178.609 176.870 0.035 0.000 1.074 483 L CA 1.658 56.522 54.840 0.041 0.000 0.760 483 L CB -0.945 41.096 42.059 -0.029 0.000 0.889 483 L HN 0.598 nan 8.230 nan 0.000 0.433 484 S N -0.402 115.210 115.700 -0.146 0.000 3.864 484 S HA 0.222 4.691 4.470 -0.000 0.000 0.202 484 S C 0.282 174.696 174.600 -0.311 0.000 1.402 484 S CA -0.165 57.931 58.200 -0.174 0.000 1.072 484 S CB 0.246 63.347 63.200 -0.166 0.000 1.383 484 S HN 0.258 nan 8.310 nan 0.000 0.458 485 L N 0.117 121.131 121.223 -0.349 0.000 3.695 485 L HA 0.498 4.838 4.340 -0.000 0.000 0.349 485 L C -0.690 175.699 176.870 -0.802 0.000 1.304 485 L CA 0.280 54.765 54.840 -0.591 0.000 1.078 485 L CB 0.271 41.850 42.059 -0.800 0.000 1.440 485 L HN 0.560 nan 8.230 nan 0.000 0.620 486 F N -0.833 119.048 119.950 -0.115 0.000 2.811 486 F HA 0.291 4.818 4.527 -0.000 0.000 0.342 486 F C 1.094 176.832 175.800 -0.103 0.000 1.203 486 F CA -0.753 57.190 58.000 -0.095 0.000 1.173 486 F CB 0.203 39.130 39.000 -0.121 0.000 1.094 486 F HN -0.211 nan 8.300 nan 0.000 0.510 487 K N -0.130 120.272 120.400 0.003 0.000 1.770 487 K HA -0.311 4.009 4.320 -0.000 0.000 0.116 487 K C -0.402 176.180 176.600 -0.030 0.000 1.151 487 K CA 1.682 57.955 56.287 -0.023 0.000 0.383 487 K CB -1.121 31.364 32.500 -0.026 0.000 0.607 487 K HN 0.166 nan 8.250 nan 0.000 0.907 488 D N 2.525 122.891 120.400 -0.056 0.000 3.008 488 D HA 0.163 4.803 4.640 -0.000 0.000 0.312 488 D C -0.629 175.572 176.300 -0.166 0.000 1.361 488 D CA -0.032 53.913 54.000 -0.092 0.000 0.858 488 D CB 0.150 40.901 40.800 -0.081 0.000 1.098 488 D HN 0.276 nan 8.370 nan 0.000 0.482 489 K N 0.068 120.359 120.400 -0.182 0.000 2.376 489 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 489 K C -2.988 173.400 176.600 -0.353 0.000 0.939 489 K CA -1.728 54.332 56.287 -0.378 0.000 0.809 489 K CB 2.406 34.700 32.500 -0.344 0.000 1.121 489 K HN -0.205 nan 8.250 nan 0.000 0.425 490 P HA -0.001 nan 4.420 nan 0.000 0.269 490 P C -0.410 176.688 177.300 -0.338 0.000 1.209 490 P CA -0.575 62.323 63.100 -0.337 0.000 0.776 490 P CB 0.459 31.983 31.700 -0.293 0.000 0.876 491 L N 3.088 124.098 121.223 -0.355 0.000 2.410 491 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 491 L C 0.602 177.306 176.870 -0.277 0.000 1.152 491 L CA 0.468 55.074 54.840 -0.390 0.000 0.855 491 L CB -0.515 41.306 42.059 -0.397 0.000 1.129 491 L HN 0.264 nan 8.230 nan 0.000 0.463 492 I N 5.167 125.549 120.570 -0.314 0.000 2.406 492 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 492 I C -0.496 175.344 176.117 -0.462 0.000 0.999 492 I CA -0.351 60.729 61.300 -0.366 0.000 1.124 492 I CB 1.671 39.408 38.000 -0.439 0.000 1.289 492 I HN 0.371 nan 8.210 nan 0.000 0.441 493 I N 6.266 126.634 120.570 -0.337 0.000 2.410 493 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 493 I C -0.722 175.308 176.117 -0.144 0.000 1.009 493 I CA -0.346 60.839 61.300 -0.191 0.000 1.111 493 I CB 1.155 39.182 38.000 0.045 0.000 1.262 493 I HN 0.430 nan 8.210 nan 0.000 0.443 510 T N 2.718 117.299 114.554 0.045 0.000 2.799 510 T HA 0.676 5.026 4.350 -0.000 0.000 0.286 510 T C -0.135 174.601 174.700 0.060 0.000 0.973 510 T CA -0.196 61.936 62.100 0.053 0.000 1.035 510 T CB 1.486 70.372 68.868 0.030 0.000 0.932 510 T HN 0.079 nan 8.240 nan 0.000 0.469 511 R N 1.712 122.273 120.500 0.102 0.000 2.673 511 R HA 0.657 4.997 4.340 -0.000 0.000 0.281 511 R C -1.664 174.712 176.300 0.126 0.000 0.991 511 R CA -1.044 55.114 56.100 0.096 0.000 0.896 511 R CB 1.924 32.358 30.300 0.224 0.000 1.201 511 R HN 0.337 nan 8.270 nan 0.000 0.457 512 L N 2.709 123.922 121.223 -0.016 0.000 2.356 512 L HA 0.577 4.917 4.340 -0.000 0.000 0.277 512 L C -1.703 175.127 176.870 -0.067 0.000 0.996 512 L CA -0.367 54.526 54.840 0.089 0.000 0.822 512 L CB 1.276 43.383 42.059 0.079 0.000 1.256 512 L HN 0.477 nan 8.230 nan 0.000 0.413 513 F N 2.997 123.050 119.950 0.171 0.000 2.482 513 F HA 0.519 5.046 4.527 -0.000 0.000 0.331 513 F C 0.113 175.888 175.800 -0.042 0.000 1.115 513 F CA -0.409 57.637 58.000 0.077 0.000 0.955 513 F CB 1.812 40.839 39.000 0.045 0.000 1.136 513 F HN 0.438 nan 8.300 nan 0.000 0.452 514 Q N 2.900 122.667 119.800 -0.056 0.000 2.290 514 Q HA 0.611 4.951 4.340 -0.000 0.000 0.259 514 Q C -1.616 174.200 176.000 -0.307 0.000 0.941 514 Q CA -0.600 54.880 55.803 -0.538 0.000 0.912 514 Q CB 1.522 29.995 28.738 -0.442 0.000 1.244 514 Q HN 0.572 nan 8.270 nan 0.000 0.441 515 V N 5.311 125.008 119.914 -0.362 0.000 2.370 515 V HA 0.552 4.672 4.120 -0.000 0.000 0.283 515 V C -0.298 175.696 176.094 -0.168 0.000 1.023 515 V CA -0.620 61.571 62.300 -0.182 0.000 0.857 515 V CB 1.244 33.001 31.823 -0.111 0.000 0.985 515 V HN 0.755 nan 8.190 nan 0.000 0.443 516 R N 4.526 124.951 120.500 -0.125 0.000 2.621 516 R HA 0.658 4.998 4.340 -0.000 0.000 0.284 516 R C -1.115 175.133 176.300 -0.087 0.000 0.998 516 R CA -0.793 55.248 56.100 -0.099 0.000 0.895 516 R CB 2.050 32.294 30.300 -0.094 0.000 1.195 516 R HN 0.709 nan 8.270 nan 0.000 0.450 517 R N 3.092 123.548 120.500 -0.073 0.000 2.561 517 R HA 0.341 4.681 4.340 -0.000 0.000 0.297 517 R C -1.636 174.629 176.300 -0.058 0.000 0.969 517 R CA -0.799 55.259 56.100 -0.070 0.000 0.879 517 R CB 1.394 31.654 30.300 -0.067 0.000 1.178 517 R HN 0.863 nan 8.270 nan 0.000 0.445 518 N N 4.287 122.949 118.700 -0.063 0.000 2.346 518 N HA 0.288 5.027 4.740 -0.000 0.000 0.289 518 N C -0.645 174.834 175.510 -0.052 0.000 1.027 518 N CA -0.827 52.192 53.050 -0.053 0.000 0.864 518 N CB 1.175 39.626 38.487 -0.060 0.000 1.370 518 N HN 0.616 nan 8.380 nan 0.000 0.481 519 L N 0.661 121.859 121.223 -0.042 0.000 3.760 519 L HA -0.276 4.064 4.340 -0.000 0.000 0.604 519 L C 1.227 178.071 176.870 -0.043 0.000 1.108 519 L CA 0.480 55.296 54.840 -0.041 0.000 0.941 519 L CB -2.180 39.854 42.059 -0.040 0.000 1.244 519 L HN 1.088 nan 8.230 nan 0.000 0.789 520 A N 1.121 123.916 122.820 -0.043 0.000 5.042 520 A HA -0.432 3.888 4.320 -0.000 0.000 0.334 520 A C 1.628 179.182 177.584 -0.051 0.000 1.811 520 A CA 3.672 55.683 52.037 -0.044 0.000 0.704 520 A CB -1.849 17.128 19.000 -0.039 0.000 1.410 520 A HN 2.406 nan 8.150 nan 0.000 0.386 521 S N -0.423 115.248 115.700 -0.049 0.000 4.157 521 S HA -0.268 4.202 4.470 -0.000 0.000 0.538 521 S C 0.724 175.287 174.600 -0.062 0.000 1.717 521 S CA 2.746 60.914 58.200 -0.054 0.000 4.089 521 S CB -1.356 61.808 63.200 -0.060 0.000 1.082 521 S HN 2.721 nan 8.310 nan 0.000 0.457 522 I N -0.050 120.476 120.570 -0.074 0.000 2.800 522 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 522 I C -1.102 174.952 176.117 -0.104 0.000 1.538 522 I CA -0.314 60.932 61.300 -0.090 0.000 1.010 522 I CB 1.942 39.883 38.000 -0.098 0.000 1.381 522 I HN 0.755 nan 8.210 nan 0.000 0.462 523 T N 6.105 120.588 114.554 -0.118 0.000 2.888 523 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 523 T C -0.140 174.476 174.700 -0.141 0.000 1.001 523 T CA -0.199 61.827 62.100 -0.123 0.000 1.147 523 T CB 0.163 68.953 68.868 -0.129 0.000 0.931 523 T HN 0.379 nan 8.240 nan 0.000 0.541 524 R N 2.554 122.981 120.500 -0.122 0.000 2.514 524 R HA 0.587 4.927 4.340 -0.000 0.000 0.301 524 R C -0.629 175.610 176.300 -0.102 0.000 0.962 524 R CA -0.713 55.315 56.100 -0.120 0.000 0.882 524 R CB 1.622 31.863 30.300 -0.097 0.000 1.143 524 R HN 0.573 nan 8.270 nan 0.000 0.452 525 I N 2.886 123.397 120.570 -0.097 0.000 2.410 525 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 525 I C -0.681 175.439 176.117 0.006 0.000 1.009 525 I CA -0.958 60.314 61.300 -0.047 0.000 1.111 525 I CB 2.070 40.035 38.000 -0.057 0.000 1.262 525 I HN 0.157 nan 8.210 nan 0.000 0.443 526 V N 5.359 125.304 119.914 0.052 0.000 2.483 526 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 526 V C 0.020 176.123 176.094 0.014 0.000 1.027 526 V CA -0.734 61.592 62.300 0.043 0.000 0.855 526 V CB 1.913 33.743 31.823 0.013 0.000 0.995 526 V HN 0.737 nan 8.190 nan 0.000 0.424 527 E N 3.323 123.455 120.200 -0.114 0.000 2.376 527 E HA 0.391 4.741 4.350 -0.000 0.000 0.266 527 E C -0.437 176.033 176.600 -0.215 0.000 1.009 527 E CA -0.149 55.937 56.400 -0.523 0.000 0.902 527 E CB 1.126 30.477 29.700 -0.582 0.000 0.972 527 E HN 0.652 nan 8.360 nan 0.000 0.439 528 V N 0.788 120.588 119.914 -0.190 0.000 3.126 528 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 528 V C -0.454 175.617 176.094 -0.038 0.000 1.138 528 V CA -1.265 61.015 62.300 -0.034 0.000 1.034 528 V CB 1.731 33.607 31.823 0.089 0.000 1.075 528 V HN 0.551 nan 8.190 nan 0.000 0.442 529 D N 1.428 121.831 120.400 0.006 0.000 2.472 529 D HA 0.169 4.809 4.640 -0.000 0.000 0.237 529 D C 0.914 177.204 176.300 -0.015 0.000 1.141 529 D CA 0.353 54.352 54.000 -0.002 0.000 0.875 529 D CB 1.471 42.283 40.800 0.021 0.000 1.192 529 D HN 0.917 nan 8.370 nan 0.000 0.450 530 V N -0.869 119.028 119.914 -0.028 0.000 3.111 530 V HA 0.140 4.260 4.120 -0.000 0.000 0.381 530 V C -0.137 175.915 176.094 -0.069 0.000 1.387 530 V CA -0.322 61.950 62.300 -0.047 0.000 1.550 530 V CB -0.955 30.846 31.823 -0.037 0.000 1.305 530 V HN 0.167 nan 8.190 nan 0.000 0.494 531 D N 0.971 121.330 120.400 -0.068 0.000 2.272 531 D HA 0.756 5.396 4.640 -0.000 0.000 0.247 531 D C 1.154 177.373 176.300 -0.136 0.000 0.990 531 D CA 0.107 54.062 54.000 -0.076 0.000 0.931 531 D CB 2.071 42.852 40.800 -0.031 0.000 1.195 531 D HN 0.182 nan 8.370 nan 0.000 0.477 532 A N 1.286 124.039 122.820 -0.113 0.000 1.969 532 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 532 A C 1.361 178.878 177.584 -0.111 0.000 1.169 532 A CA 1.145 53.106 52.037 -0.126 0.000 0.635 532 A CB -0.613 18.398 19.000 0.018 0.000 0.810 532 A HN 0.616 nan 8.150 nan 0.000 0.445 533 N N -0.251 118.439 118.700 -0.017 0.000 2.449 533 N HA 0.045 4.785 4.740 -0.000 0.000 0.191 533 N C 0.856 176.373 175.510 0.011 0.000 1.161 533 N CA 1.024 54.109 53.050 0.057 0.000 0.863 533 N CB -0.435 38.089 38.487 0.060 0.000 0.980 533 N HN 0.202 nan 8.380 nan 0.000 0.458 534 S N -0.024 115.630 115.700 -0.076 0.000 2.496 534 S HA 0.208 4.678 4.470 -0.000 0.000 0.224 534 S C 0.794 175.286 174.600 -0.179 0.000 0.996 534 S CA -0.303 57.876 58.200 -0.035 0.000 0.927 534 S CB 0.007 63.205 63.200 -0.003 0.000 0.774 534 S HN 0.299 nan 8.310 nan 0.000 0.524 535 L N 2.439 123.313 121.223 -0.582 0.000 2.482 535 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 535 L C 0.396 177.077 176.870 -0.316 0.000 1.228 535 L CA -0.084 54.026 54.840 -1.216 0.000 0.827 535 L CB 0.154 41.123 42.059 -1.816 0.000 1.099 535 L HN 0.189 nan 8.230 nan 0.000 0.494 536 N N -0.416 118.300 118.700 0.027 0.000 2.542 536 N HA 0.110 4.850 4.740 -0.000 0.000 0.288 536 N C 0.002 175.882 175.510 0.617 0.000 1.115 536 N CA -0.280 53.050 53.050 0.466 0.000 0.924 536 N CB 1.879 40.649 38.487 0.472 0.000 1.526 536 N HN 0.454 nan 8.380 nan 0.000 0.515 537 S N 1.846 117.850 115.700 0.506 0.000 2.440 537 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 537 S C 1.387 176.092 174.600 0.175 0.000 1.010 537 S CA 0.713 59.129 58.200 0.360 0.000 0.972 537 S CB -0.086 63.272 63.200 0.263 0.000 0.774 537 S HN 0.663 nan 8.310 nan 0.000 0.501 538 N N 0.516 119.303 118.700 0.146 0.000 2.424 538 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 538 N C -0.585 174.969 175.510 0.074 0.000 1.060 538 N CA 0.592 53.681 53.050 0.065 0.000 0.901 538 N CB 0.275 38.758 38.487 -0.007 0.000 0.979 538 N HN 0.310 nan 8.380 nan 0.000 0.451 539 D N -0.328 120.172 120.400 0.168 0.000 2.467 539 D HA 0.331 4.970 4.640 -0.000 0.000 0.245 539 D C -0.418 175.981 176.300 0.165 0.000 1.038 539 D CA -0.499 53.555 54.000 0.090 0.000 1.038 539 D CB 2.194 42.972 40.800 -0.035 0.000 1.278 539 D HN -0.290 nan 8.370 nan 0.000 0.564 540 V N 0.578 120.504 119.914 0.019 0.000 2.630 540 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 540 V C -0.616 175.506 176.094 0.047 0.000 1.046 540 V CA -0.597 61.773 62.300 0.117 0.000 0.934 540 V CB 1.002 32.840 31.823 0.025 0.000 1.003 540 V HN 0.350 nan 8.190 nan 0.000 0.451 541 F N 1.752 121.873 119.950 0.285 0.000 2.563 541 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 541 F C -0.195 175.762 175.800 0.263 0.000 1.076 541 F CA -0.917 57.254 58.000 0.285 0.000 0.921 541 F CB 2.282 41.471 39.000 0.315 0.000 1.209 541 F HN 0.141 nan 8.300 nan 0.000 0.462 542 V N 4.327 124.487 119.914 0.411 0.000 2.378 542 V HA 0.321 4.441 4.120 -0.000 0.000 0.288 542 V C -0.537 175.797 176.094 0.400 0.000 1.016 542 V CA -0.704 61.800 62.300 0.340 0.000 0.840 542 V CB 1.782 33.725 31.823 0.199 0.000 0.994 542 V HN 0.588 nan 8.190 nan 0.000 0.431 543 L N 5.730 127.180 121.223 0.379 0.000 2.272 543 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 543 L C 0.298 177.324 176.870 0.259 0.000 1.045 543 L CA -0.362 54.673 54.840 0.327 0.000 0.842 543 L CB 0.733 43.010 42.059 0.363 0.000 1.224 543 L HN 0.635 nan 8.230 nan 0.000 0.430 544 K N 6.038 126.579 120.400 0.236 0.000 2.276 544 K HA 0.406 4.726 4.320 -0.000 0.000 0.285 544 K C -0.860 175.813 176.600 0.122 0.000 1.062 544 K CA -0.512 55.872 56.287 0.161 0.000 0.918 544 K CB 0.774 33.385 32.500 0.184 0.000 1.055 544 K HN 0.593 nan 8.250 nan 0.000 0.477 545 L N 5.846 127.116 121.223 0.077 0.000 2.416 545 L HA 0.307 4.647 4.340 -0.000 0.000 0.262 545 L C -1.580 175.314 176.870 0.040 0.000 1.093 545 L CA -2.310 52.565 54.840 0.058 0.000 0.801 545 L CB 0.904 42.989 42.059 0.042 0.000 1.191 545 L HN 0.530 nan 8.230 nan 0.000 0.459 546 P HA -0.161 nan 4.420 nan 0.000 0.222 546 P C 0.775 178.083 177.300 0.014 0.000 1.147 546 P CA 0.816 63.931 63.100 0.025 0.000 0.790 546 P CB 0.070 31.784 31.700 0.022 0.000 0.780 547 Q N -1.063 118.742 119.800 0.008 0.000 2.373 547 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 547 Q C -0.270 175.724 176.000 -0.010 0.000 0.942 547 Q CA 0.056 55.858 55.803 -0.002 0.000 0.953 547 Q CB -0.763 27.972 28.738 -0.005 0.000 1.022 547 Q HN -0.004 nan 8.270 nan 0.000 0.502 548 N N 1.004 119.700 118.700 -0.007 0.000 2.756 548 N HA -0.149 4.590 4.740 -0.000 0.000 0.248 548 N C -1.138 174.353 175.510 -0.032 0.000 1.062 548 N CA 1.305 54.346 53.050 -0.015 0.000 0.696 548 N CB -1.332 37.144 38.487 -0.019 0.000 0.946 548 N HN 0.765 nan 8.380 nan 0.000 0.548 549 S N -2.659 113.018 115.700 -0.040 0.000 2.776 549 S HA 0.972 5.442 4.470 -0.000 0.000 0.292 549 S C 0.276 174.819 174.600 -0.095 0.000 1.187 549 S CA 0.118 58.271 58.200 -0.078 0.000 0.834 549 S CB 2.717 65.858 63.200 -0.099 0.000 1.199 549 S HN 0.946 nan 8.310 nan 0.000 0.514 550 G N -0.611 108.070 108.800 -0.199 0.000 2.344 550 G HA2 0.434 4.394 3.960 -0.000 0.000 0.282 550 G HA3 0.434 4.394 3.960 -0.000 0.000 0.282 550 G C -2.542 172.128 174.900 -0.384 0.000 1.281 550 G CA -0.724 44.230 45.100 -0.243 0.000 0.877 550 G HN 0.812 nan 8.290 nan 0.000 0.494 551 Y N -0.539 119.840 120.300 0.133 0.000 2.425 551 Y HA 0.703 5.253 4.550 -0.000 0.000 0.344 551 Y C 0.376 176.357 175.900 0.135 0.000 0.969 551 Y CA -0.794 57.378 58.100 0.120 0.000 1.052 551 Y CB 2.218 40.787 38.460 0.182 0.000 1.215 551 Y HN 0.393 nan 8.280 nan 0.000 0.451 552 I N 2.494 123.193 120.570 0.215 0.000 2.307 552 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 552 I C -1.058 175.150 176.117 0.152 0.000 1.021 552 I CA -0.334 61.076 61.300 0.182 0.000 1.224 552 I CB 0.689 38.742 38.000 0.089 0.000 1.376 552 I HN 0.640 nan 8.210 nan 0.000 0.470 553 W N 8.329 129.627 121.300 -0.004 0.000 2.311 553 W HA 0.490 5.149 4.660 -0.000 0.000 0.317 553 W C -0.899 175.613 176.519 -0.011 0.000 1.065 553 W CA -0.608 56.639 57.345 -0.164 0.000 1.364 553 W CB 0.894 30.178 29.460 -0.294 0.000 1.233 553 W HN 0.123 nan 8.180 nan 0.000 0.409 554 V N 7.969 127.629 119.914 -0.423 0.000 2.427 554 V HA 0.358 4.478 4.120 -0.000 0.000 0.268 554 V C 1.201 176.801 176.094 -0.824 0.000 1.046 554 V CA -0.335 61.717 62.300 -0.412 0.000 0.970 554 V CB 0.036 31.700 31.823 -0.266 0.000 1.001 554 V HN 0.701 nan 8.190 nan 0.000 0.476 555 G N 3.800 112.197 108.800 -0.672 0.000 2.614 555 G HA2 0.138 4.098 3.960 -0.000 0.000 0.239 555 G HA3 0.138 4.098 3.960 -0.000 0.000 0.239 555 G C 0.752 175.464 174.900 -0.314 0.000 1.240 555 G CA -0.414 44.314 45.100 -0.620 0.000 0.842 555 G HN 0.745 nan 8.290 nan 0.000 0.584 556 K N 0.582 120.869 120.400 -0.187 0.000 2.148 556 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 556 K C 1.892 178.463 176.600 -0.048 0.000 1.050 556 K CA 1.097 57.327 56.287 -0.095 0.000 0.942 556 K CB 0.136 32.624 32.500 -0.021 0.000 0.724 556 K HN 0.462 nan 8.250 nan 0.000 0.446 557 G N 0.319 109.108 108.800 -0.019 0.000 4.098 557 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 557 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 557 G C -0.457 174.439 174.900 -0.006 0.000 1.187 557 G CA -0.295 44.806 45.100 0.002 0.000 0.964 557 G HN 0.174 nan 8.290 nan 0.000 0.559 558 A N 0.767 123.567 122.820 -0.033 0.000 2.306 558 A HA 0.747 5.067 4.320 -0.000 0.000 0.314 558 A C 0.728 178.291 177.584 -0.036 0.000 1.164 558 A CA -0.286 51.731 52.037 -0.033 0.000 0.822 558 A CB 0.812 19.783 19.000 -0.049 0.000 1.130 558 A HN 0.712 nan 8.150 nan 0.000 0.496 559 S N 1.119 116.800 115.700 -0.032 0.000 2.617 559 S HA 0.246 4.716 4.470 -0.000 0.000 0.269 559 S C 0.866 175.443 174.600 -0.038 0.000 1.292 559 S CA -0.083 58.097 58.200 -0.033 0.000 1.010 559 S CB 1.098 64.279 63.200 -0.032 0.000 0.944 559 S HN 0.764 nan 8.310 nan 0.000 0.536 560 Q N 0.827 120.605 119.800 -0.036 0.000 2.124 560 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 560 Q C 1.533 177.511 176.000 -0.038 0.000 0.977 560 Q CA 2.004 57.785 55.803 -0.036 0.000 0.850 560 Q CB -0.619 28.099 28.738 -0.032 0.000 0.901 560 Q HN 0.872 nan 8.270 nan 0.000 0.429 561 E N 0.245 120.420 120.200 -0.041 0.000 2.153 561 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 561 E C 1.807 178.375 176.600 -0.052 0.000 0.988 561 E CA 1.399 57.770 56.400 -0.049 0.000 0.811 561 E CB -0.061 29.607 29.700 -0.053 0.000 0.746 561 E HN 0.522 nan 8.360 nan 0.000 0.466 562 E N 0.365 120.535 120.200 -0.050 0.000 2.152 562 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 562 E C 1.886 178.462 176.600 -0.040 0.000 0.983 562 E CA 0.691 57.059 56.400 -0.052 0.000 0.818 562 E CB 0.045 29.714 29.700 -0.051 0.000 0.758 562 E HN 0.276 nan 8.360 nan 0.000 0.467 563 E N 0.832 121.011 120.200 -0.035 0.000 2.106 563 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 563 E C 1.794 178.384 176.600 -0.017 0.000 0.984 563 E CA 0.862 57.247 56.400 -0.026 0.000 0.806 563 E CB 0.213 29.893 29.700 -0.032 0.000 0.750 563 E HN 0.041 nan 8.360 nan 0.000 0.458 564 K N -0.563 119.823 120.400 -0.023 0.000 2.057 564 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 564 K C 2.094 178.695 176.600 0.002 0.000 1.049 564 K CA 1.081 57.360 56.287 -0.014 0.000 0.931 564 K CB -0.218 32.264 32.500 -0.029 0.000 0.714 564 K HN 0.170 nan 8.250 nan 0.000 0.440 565 G N 1.001 109.786 108.800 -0.025 0.000 2.418 565 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 565 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 565 G C 1.584 176.496 174.900 0.021 0.000 1.158 565 G CA 1.033 46.122 45.100 -0.019 0.000 0.771 565 G HN 0.367 nan 8.290 nan 0.000 0.545 566 A N 1.201 124.022 122.820 0.001 0.000 1.873 566 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 566 A C 2.151 179.738 177.584 0.006 0.000 1.193 566 A CA 2.135 54.176 52.037 0.007 0.000 0.629 566 A CB -0.612 18.400 19.000 0.021 0.000 0.826 566 A HN 0.458 nan 8.150 nan 0.000 0.447 567 E N -2.095 118.114 120.200 0.015 0.000 2.267 567 E HA -0.204 4.145 4.350 -0.000 0.000 0.197 567 E C 1.746 178.353 176.600 0.012 0.000 0.998 567 E CA 1.359 57.763 56.400 0.006 0.000 0.830 567 E CB -0.263 29.443 29.700 0.010 0.000 0.751 567 E HN 0.821 nan 8.360 nan 0.000 0.491 568 Y N 0.737 120.987 120.300 -0.082 0.000 2.206 568 Y HA -0.196 4.354 4.550 -0.000 0.000 0.292 568 Y C 2.070 177.897 175.900 -0.122 0.000 1.123 568 Y CA 1.148 59.192 58.100 -0.094 0.000 1.142 568 Y CB -0.085 38.317 38.460 -0.097 0.000 1.006 568 Y HN -0.132 nan 8.280 nan 0.000 0.518 569 V N 0.504 120.362 119.914 -0.093 0.000 2.332 569 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 569 V C 2.675 178.599 176.094 -0.283 0.000 1.055 569 V CA 1.670 63.814 62.300 -0.260 0.000 1.038 569 V CB -2.087 29.528 31.823 -0.348 0.000 0.651 569 V HN 0.489 nan 8.190 nan 0.000 0.450 570 A N 1.712 124.418 122.820 -0.190 0.000 1.903 570 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 570 A C 2.570 180.054 177.584 -0.167 0.000 1.191 570 A CA 3.108 55.059 52.037 -0.143 0.000 0.638 570 A CB -1.068 17.881 19.000 -0.084 0.000 0.823 570 A HN 0.794 nan 8.150 nan 0.000 0.451 571 S N -0.763 114.809 115.700 -0.214 0.000 2.428 571 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 571 S C 1.674 176.118 174.600 -0.260 0.000 1.014 571 S CA 1.238 59.303 58.200 -0.224 0.000 0.957 571 S CB -0.696 62.359 63.200 -0.243 0.000 0.784 571 S HN 0.273 nan 8.310 nan 0.000 0.499 572 V N 1.939 121.645 119.914 -0.347 0.000 2.453 572 V HA 0.030 4.150 4.120 -0.000 0.000 0.247 572 V C 2.219 178.212 176.094 -0.168 0.000 1.048 572 V CA 1.363 63.495 62.300 -0.279 0.000 1.049 572 V CB -0.789 30.850 31.823 -0.306 0.000 0.672 572 V HN 0.468 nan 8.190 nan 0.000 0.457 573 L N -0.741 120.382 121.223 -0.167 0.000 2.599 573 L HA 0.122 4.462 4.340 -0.000 0.000 0.230 573 L C 0.850 177.671 176.870 -0.083 0.000 1.141 573 L CA 0.239 55.013 54.840 -0.109 0.000 0.877 573 L CB -0.603 41.388 42.059 -0.114 0.000 1.009 573 L HN 0.271 nan 8.230 nan 0.000 0.447 574 K N -0.174 120.166 120.400 -0.099 0.000 3.419 574 K HA -0.226 4.094 4.320 -0.000 0.000 0.272 574 K C -0.464 176.099 176.600 -0.062 0.000 0.973 574 K CA 0.245 56.486 56.287 -0.078 0.000 0.749 574 K CB -1.609 30.854 32.500 -0.062 0.000 1.403 574 K HN 0.363 nan 8.250 nan 0.000 0.456 575 C N 1.227 120.487 119.300 -0.068 0.000 2.345 575 C HA 0.393 4.853 4.460 -0.000 0.000 0.323 575 C C 0.102 175.058 174.990 -0.056 0.000 1.276 575 C CA -1.014 57.973 59.018 -0.052 0.000 1.543 575 C CB 0.729 28.446 27.740 -0.039 0.000 2.211 575 C HN 0.507 nan 8.230 nan 0.000 0.493 576 K N 4.404 124.770 120.400 -0.057 0.000 2.250 576 K HA 0.349 4.669 4.320 -0.000 0.000 0.285 576 K C 0.388 176.940 176.600 -0.080 0.000 1.097 576 K CA 0.121 56.371 56.287 -0.063 0.000 0.913 576 K CB 0.423 32.887 32.500 -0.060 0.000 1.179 576 K HN 0.885 nan 8.250 nan 0.000 0.462 577 T N 1.507 116.020 114.554 -0.068 0.000 2.907 577 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 577 T C -0.392 174.264 174.700 -0.073 0.000 1.004 577 T CA -1.025 61.032 62.100 -0.071 0.000 1.063 577 T CB 1.265 70.118 68.868 -0.024 0.000 0.992 577 T HN 0.393 nan 8.240 nan 0.000 0.483 578 L N 2.128 123.292 121.223 -0.098 0.000 2.307 578 L HA 0.564 4.903 4.340 -0.000 0.000 0.284 578 L C 0.247 177.136 176.870 0.031 0.000 1.023 578 L CA -0.828 53.986 54.840 -0.044 0.000 0.810 578 L CB 1.463 43.481 42.059 -0.068 0.000 1.231 578 L HN 0.766 nan 8.230 nan 0.000 0.423 579 R N 6.071 126.579 120.500 0.014 0.000 2.221 579 R HA 0.606 4.946 4.340 -0.000 0.000 0.327 579 R C -1.073 175.213 176.300 -0.023 0.000 1.033 579 R CA -0.429 55.672 56.100 0.001 0.000 0.887 579 R CB 0.461 30.748 30.300 -0.022 0.000 1.057 579 R HN 0.776 nan 8.270 nan 0.000 0.455 580 I N -0.066 120.462 120.570 -0.070 0.000 2.828 580 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 580 I C -1.118 174.830 176.117 -0.281 0.000 1.101 580 I CA -1.174 60.034 61.300 -0.152 0.000 1.031 580 I CB 2.359 40.234 38.000 -0.207 0.000 1.231 580 I HN 0.507 nan 8.210 nan 0.000 0.427 581 Q N 2.349 121.982 119.800 -0.278 0.000 2.306 581 Q HA 0.303 4.643 4.340 -0.000 0.000 0.265 581 Q C -0.694 175.067 176.000 -0.398 0.000 1.022 581 Q CA -0.779 54.803 55.803 -0.368 0.000 0.853 581 Q CB 2.000 30.611 28.738 -0.212 0.000 1.327 581 Q HN 0.735 nan 8.270 nan 0.000 0.449 582 E N 1.040 120.894 120.200 -0.577 0.000 2.480 582 E HA 0.084 4.434 4.350 -0.000 0.000 0.258 582 E C 0.401 177.017 176.600 0.027 0.000 0.984 582 E CA 1.260 57.521 56.400 -0.233 0.000 0.930 582 E CB -0.099 29.434 29.700 -0.277 0.000 0.936 582 E HN 0.814 nan 8.360 nan 0.000 0.466 583 G N 4.475 113.400 108.800 0.208 0.000 2.258 583 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 583 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 583 G C 0.690 175.674 174.900 0.139 0.000 1.006 583 G CA 0.300 45.510 45.100 0.182 0.000 0.620 583 G HN 0.577 nan 8.290 nan 0.000 0.511 584 E N 1.161 121.405 120.200 0.072 0.000 2.685 584 E HA 0.398 4.748 4.350 -0.000 0.000 0.208 584 E C 0.080 176.686 176.600 0.010 0.000 0.996 584 E CA -0.126 56.295 56.400 0.036 0.000 1.054 584 E CB 0.345 30.036 29.700 -0.014 0.000 1.075 584 E HN 0.648 nan 8.360 nan 0.000 0.460 585 E N 2.140 122.367 120.200 0.046 0.000 2.376 585 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 585 E C -1.950 174.641 176.600 -0.014 0.000 1.009 585 E CA -1.286 55.048 56.400 -0.109 0.000 0.902 585 E CB 0.115 29.667 29.700 -0.247 0.000 0.972 585 E HN 0.101 nan 8.360 nan 0.000 0.439 586 P HA 0.025 nan 4.420 nan 0.000 0.275 586 P C 0.097 177.423 177.300 0.044 0.000 1.266 586 P CA -0.234 62.878 63.100 0.021 0.000 0.793 586 P CB 0.866 32.590 31.700 0.041 0.000 1.074 587 E N -0.384 119.891 120.200 0.124 0.000 2.371 587 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 587 E C 1.773 178.457 176.600 0.139 0.000 1.012 587 E CA 0.837 57.359 56.400 0.204 0.000 0.860 587 E CB -0.271 29.537 29.700 0.181 0.000 0.811 587 E HN 0.544 nan 8.360 nan 0.000 0.502 588 E N -1.049 119.203 120.200 0.087 0.000 2.285 588 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 588 E C 1.542 178.123 176.600 -0.032 0.000 0.997 588 E CA 0.362 56.818 56.400 0.093 0.000 0.845 588 E CB -0.173 29.642 29.700 0.192 0.000 0.782 588 E HN 0.390 nan 8.360 nan 0.000 0.491 589 F N -0.313 119.331 119.950 -0.510 0.000 2.134 589 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 589 F C 1.344 176.811 175.800 -0.557 0.000 1.097 589 F CA 1.653 59.092 58.000 -0.935 0.000 1.264 589 F CB -0.146 38.070 39.000 -1.307 0.000 1.001 589 F HN 0.092 nan 8.300 nan 0.000 0.479 590 W N 0.378 121.533 121.300 -0.241 0.000 2.418 590 W HA -0.102 4.558 4.660 -0.000 0.000 0.292 590 W C 2.112 178.502 176.519 -0.216 0.000 1.213 590 W CA 0.772 57.957 57.345 -0.267 0.000 1.283 590 W CB -0.750 28.653 29.460 -0.095 0.000 1.119 590 W HN -0.042 nan 8.180 nan 0.000 0.542 591 N N 0.040 118.782 118.700 0.071 0.000 2.166 591 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 591 N C 1.630 177.129 175.510 -0.018 0.000 1.019 591 N CA 1.911 54.983 53.050 0.037 0.000 0.856 591 N CB -0.532 37.989 38.487 0.056 0.000 0.993 591 N HN -0.089 nan 8.380 nan 0.000 0.426 592 S N -0.063 115.593 115.700 -0.073 0.000 2.436 592 S HA 0.113 4.583 4.470 -0.000 0.000 0.228 592 S C 1.543 176.061 174.600 -0.137 0.000 1.014 592 S CA 0.465 58.623 58.200 -0.070 0.000 0.950 592 S CB 0.017 63.212 63.200 -0.008 0.000 0.784 592 S HN 0.266 nan 8.310 nan 0.000 0.504 593 L N 0.892 121.970 121.223 -0.241 0.000 2.591 593 L HA 0.231 4.570 4.340 -0.000 0.000 0.228 593 L C 1.375 178.182 176.870 -0.104 0.000 1.133 593 L CA 0.194 54.899 54.840 -0.225 0.000 0.880 593 L CB -0.475 41.363 42.059 -0.367 0.000 1.033 593 L HN 0.458 nan 8.230 nan 0.000 0.450 594 G N 0.363 109.126 108.800 -0.062 0.000 2.248 594 G HA2 0.007 3.967 3.960 -0.000 0.000 0.263 594 G HA3 0.007 3.967 3.960 -0.000 0.000 0.263 594 G C 0.461 175.352 174.900 -0.015 0.000 1.082 594 G CA 0.041 45.124 45.100 -0.028 0.000 0.863 594 G HN 0.813 nan 8.290 nan 0.000 0.495 595 G N -1.325 107.480 108.800 0.009 0.000 2.617 595 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 595 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 595 G C -0.374 174.517 174.900 -0.015 0.000 1.214 595 G CA 0.122 45.223 45.100 0.002 0.000 0.796 595 G HN 1.058 nan 8.290 nan 0.000 0.654 596 K N 1.060 121.363 120.400 -0.161 0.000 2.312 596 K HA 0.526 4.846 4.320 -0.000 0.000 0.287 596 K C 0.302 176.701 176.600 -0.335 0.000 1.062 596 K CA -0.113 55.866 56.287 -0.514 0.000 0.934 596 K CB 0.314 32.127 32.500 -1.146 0.000 1.027 596 K HN 0.532 nan 8.250 nan 0.000 0.478 597 K N 2.128 122.386 120.400 -0.236 0.000 2.372 597 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 597 K C -1.130 175.440 176.600 -0.051 0.000 1.055 597 K CA -1.042 55.175 56.287 -0.117 0.000 0.879 597 K CB 1.126 33.597 32.500 -0.047 0.000 1.384 597 K HN 0.535 nan 8.250 nan 0.000 0.465 598 D N 1.273 121.644 120.400 -0.049 0.000 2.351 598 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 598 D C -0.580 175.723 176.300 0.005 0.000 1.137 598 D CA 0.479 54.431 54.000 -0.079 0.000 0.879 598 D CB 0.590 41.331 40.800 -0.098 0.000 1.181 598 D HN 0.345 nan 8.370 nan 0.000 0.448 599 Y N -0.386 119.891 120.300 -0.039 0.000 3.072 599 Y HA 0.408 4.958 4.550 -0.000 0.000 0.314 599 Y C 0.055 175.944 175.900 -0.019 0.000 1.446 599 Y CA -1.109 56.964 58.100 -0.046 0.000 1.055 599 Y CB 0.217 38.620 38.460 -0.094 0.000 1.365 599 Y HN 0.034 nan 8.280 nan 0.000 0.657 600 Q N 1.183 121.134 119.800 0.251 0.000 2.452 600 Q HA 0.411 4.751 4.340 -0.000 0.000 0.230 600 Q C -1.153 174.899 176.000 0.087 0.000 1.180 600 Q CA 0.091 55.958 55.803 0.106 0.000 0.914 600 Q CB 0.466 29.258 28.738 0.091 0.000 1.408 600 Q HN 0.548 nan 8.270 nan 0.000 0.520 601 T N 0.936 115.450 114.554 -0.065 0.000 2.916 601 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 601 T C -1.181 173.505 174.700 -0.024 0.000 1.119 601 T CA -0.655 61.405 62.100 -0.066 0.000 1.008 601 T CB 1.621 70.338 68.868 -0.252 0.000 1.129 601 T HN 0.555 nan 8.240 nan 0.000 0.480 602 S N 2.077 117.790 115.700 0.022 0.000 2.595 602 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 602 S C -2.822 171.833 174.600 0.092 0.000 1.145 602 S CA -1.092 57.153 58.200 0.074 0.000 0.825 602 S CB 1.200 64.489 63.200 0.148 0.000 1.107 602 S HN 0.338 nan 8.310 nan 0.000 0.461 603 P HA -0.043 nan 4.420 nan 0.000 0.218 603 P C 1.198 178.586 177.300 0.146 0.000 1.146 603 P CA 0.836 64.000 63.100 0.106 0.000 0.820 603 P CB 0.085 31.842 31.700 0.095 0.000 0.778 604 L N -2.303 119.044 121.223 0.206 0.000 2.357 604 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 604 L C 2.120 179.123 176.870 0.222 0.000 1.075 604 L CA 0.862 55.870 54.840 0.280 0.000 0.830 604 L CB -0.536 41.793 42.059 0.450 0.000 0.996 604 L HN -0.145 nan 8.230 nan 0.000 0.467 605 L N -0.926 120.364 121.223 0.113 0.000 2.156 605 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 605 L C 2.298 179.191 176.870 0.039 0.000 1.095 605 L CA 1.038 55.855 54.840 -0.038 0.000 0.770 605 L CB -0.205 41.761 42.059 -0.156 0.000 0.914 605 L HN 0.313 nan 8.230 nan 0.000 0.439 606 E N -0.484 119.759 120.200 0.073 0.000 2.072 606 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 606 E C 0.717 177.356 176.600 0.064 0.000 0.985 606 E CA 1.139 57.585 56.400 0.076 0.000 0.801 606 E CB -0.021 29.725 29.700 0.077 0.000 0.750 606 E HN 0.453 nan 8.360 nan 0.000 0.452 607 T N -0.269 114.334 114.554 0.080 0.000 2.834 607 T HA 0.047 4.397 4.350 -0.000 0.000 0.298 607 T C 0.115 174.854 174.700 0.065 0.000 0.966 607 T CA -0.395 61.750 62.100 0.074 0.000 1.141 607 T CB 1.329 70.255 68.868 0.097 0.000 0.905 607 T HN -0.037 nan 8.240 nan 0.000 0.535 608 Q N 2.163 121.987 119.800 0.041 0.000 2.513 608 Q HA 0.453 4.793 4.340 -0.000 0.000 0.227 608 Q C -0.698 175.323 176.000 0.035 0.000 1.257 608 Q CA -0.403 55.418 55.803 0.029 0.000 0.915 608 Q CB -0.636 28.106 28.738 0.007 0.000 1.507 608 Q HN 0.947 nan 8.270 nan 0.000 0.543 609 A N 3.430 126.281 122.820 0.052 0.000 2.518 609 A HA 0.120 4.440 4.320 -0.000 0.000 0.295 609 A C -0.905 176.717 177.584 0.064 0.000 1.052 609 A CA -0.716 51.350 52.037 0.049 0.000 0.824 609 A CB 1.221 20.254 19.000 0.055 0.000 1.325 609 A HN 0.580 nan 8.150 nan 0.000 0.394 610 E N 2.515 122.735 120.200 0.034 0.000 1.972 610 E HA 0.012 4.362 4.350 -0.000 0.000 0.292 610 E C 0.169 176.759 176.600 -0.016 0.000 1.193 610 E CA 0.130 56.545 56.400 0.024 0.000 1.228 610 E CB 0.156 29.855 29.700 -0.002 0.000 1.167 610 E HN 0.719 nan 8.360 nan 0.000 0.479 611 D N 1.382 121.785 120.400 0.005 0.000 2.103 611 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 611 D C -0.101 176.097 176.300 -0.170 0.000 0.978 611 D CA 1.212 55.178 54.000 -0.056 0.000 0.829 611 D CB 0.244 41.047 40.800 0.006 0.000 0.981 611 D HN 0.419 nan 8.370 nan 0.000 0.464 612 H N -1.176 117.752 119.070 -0.236 0.000 3.149 612 H HA 0.325 4.881 4.556 -0.000 0.000 0.334 612 H C -2.448 172.818 175.328 -0.103 0.000 1.000 612 H CA -1.693 54.178 56.048 -0.296 0.000 1.415 612 H CB 1.696 31.045 29.762 -0.687 0.000 1.819 612 H HN -0.070 nan 8.280 nan 0.000 0.486 613 P HA 0.106 nan 4.420 nan 0.000 0.271 613 P C -2.710 174.644 177.300 0.090 0.000 1.216 613 P CA -1.342 61.791 63.100 0.055 0.000 0.771 613 P CB 0.436 32.138 31.700 0.003 0.000 0.864 614 P HA 0.114 nan 4.420 nan 0.000 0.263 614 P C -0.333 177.018 177.300 0.085 0.000 1.195 614 P CA 0.403 63.442 63.100 -0.102 0.000 0.762 614 P CB 0.677 32.220 31.700 -0.262 0.000 0.799 615 R N 2.272 122.766 120.500 -0.009 0.000 2.494 615 R HA 0.595 4.935 4.340 -0.000 0.000 0.305 615 R C -0.612 175.463 176.300 -0.376 0.000 0.959 615 R CA -1.084 54.936 56.100 -0.135 0.000 0.864 615 R CB 1.520 31.779 30.300 -0.069 0.000 1.159 615 R HN 0.360 nan 8.270 nan 0.000 0.446 616 L N 3.407 124.247 121.223 -0.639 0.000 2.322 616 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 616 L C -1.571 174.948 176.870 -0.586 0.000 1.014 616 L CA -0.486 53.984 54.840 -0.615 0.000 0.815 616 L CB 0.992 42.481 42.059 -0.950 0.000 1.247 616 L HN 0.482 nan 8.230 nan 0.000 0.421 617 Y N 2.372 122.626 120.300 -0.076 0.000 2.446 617 Y HA 0.692 5.242 4.550 -0.000 0.000 0.345 617 Y C 0.680 176.576 175.900 -0.006 0.000 0.984 617 Y CA -0.874 57.202 58.100 -0.040 0.000 1.058 617 Y CB 2.163 40.602 38.460 -0.035 0.000 1.220 617 Y HN 0.674 nan 8.280 nan 0.000 0.455 618 G N 1.329 110.205 108.800 0.126 0.000 2.347 618 G HA2 0.464 4.424 3.960 -0.000 0.000 0.314 618 G HA3 0.464 4.424 3.960 -0.000 0.000 0.314 618 G C -1.226 173.693 174.900 0.032 0.000 1.126 618 G CA -0.438 44.712 45.100 0.084 0.000 0.929 618 G HN 0.768 nan 8.290 nan 0.000 0.441 619 C N 2.158 121.488 119.300 0.049 0.000 2.264 619 C HA 0.806 5.265 4.460 -0.000 0.000 0.324 619 C C 0.644 175.620 174.990 -0.023 0.000 1.267 619 C CA -0.806 58.165 59.018 -0.077 0.000 1.618 619 C CB -0.145 27.671 27.740 0.127 0.000 2.278 619 C HN 0.715 nan 8.230 nan 0.000 0.499 620 S N 1.551 117.134 115.700 -0.194 0.000 2.618 620 S HA 0.606 5.076 4.470 -0.000 0.000 0.277 620 S C -0.159 174.434 174.600 -0.011 0.000 1.138 620 S CA -0.620 57.567 58.200 -0.021 0.000 0.844 620 S CB 1.080 64.274 63.200 -0.010 0.000 1.127 620 S HN 0.922 nan 8.310 nan 0.000 0.474 621 N N 0.443 119.213 118.700 0.117 0.000 2.305 621 N HA 0.177 4.917 4.740 -0.000 0.000 0.248 621 N C 0.793 176.348 175.510 0.075 0.000 1.290 621 N CA -0.473 52.657 53.050 0.134 0.000 0.873 621 N CB 0.126 38.758 38.487 0.241 0.000 1.261 621 N HN 0.584 nan 8.380 nan 0.000 0.504 622 K N 0.199 120.628 120.400 0.048 0.000 2.283 622 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 622 K C 1.108 177.725 176.600 0.027 0.000 1.048 622 K CA 1.705 58.013 56.287 0.036 0.000 0.948 622 K CB -0.283 32.235 32.500 0.030 0.000 0.742 622 K HN 0.201 nan 8.250 nan 0.000 0.458 623 T N -3.385 111.182 114.554 0.021 0.000 3.144 623 T HA 0.397 4.746 4.350 -0.000 0.000 0.249 623 T C 1.314 176.028 174.700 0.024 0.000 1.089 623 T CA -0.024 62.086 62.100 0.016 0.000 0.989 623 T CB 0.401 69.272 68.868 0.005 0.000 0.992 623 T HN 0.519 nan 8.240 nan 0.000 0.540 624 G N 1.841 110.662 108.800 0.036 0.000 3.922 624 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.208 624 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.208 624 G C 0.177 175.113 174.900 0.059 0.000 1.491 624 G CA -0.555 44.569 45.100 0.041 0.000 1.017 624 G HN 0.565 nan 8.290 nan 0.000 0.603 625 R N 0.578 121.112 120.500 0.056 0.000 2.582 625 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 625 R C -0.424 175.945 176.300 0.116 0.000 1.078 625 R CA -0.846 55.303 56.100 0.081 0.000 1.127 625 R CB 0.124 30.455 30.300 0.052 0.000 1.038 625 R HN 0.354 nan 8.270 nan 0.000 0.500 626 F N 3.581 123.534 119.950 0.006 0.000 2.438 626 F HA 0.215 4.742 4.527 -0.000 0.000 0.360 626 F C -0.142 175.662 175.800 0.007 0.000 1.118 626 F CA -0.597 57.407 58.000 0.007 0.000 1.164 626 F CB 0.470 39.473 39.000 0.004 0.000 1.131 626 F HN 0.139 nan 8.300 nan 0.000 0.527 627 V N 6.045 125.640 119.914 -0.532 0.000 2.495 627 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 627 V C -0.409 175.337 176.094 -0.579 0.000 1.031 627 V CA -0.943 61.094 62.300 -0.437 0.000 0.871 627 V CB 1.501 33.212 31.823 -0.187 0.000 0.988 627 V HN 0.652 nan 8.190 nan 0.000 0.432 628 I N 4.996 125.306 120.570 -0.434 0.000 2.321 628 I HA 0.565 4.734 4.170 -0.000 0.000 0.291 628 I C 0.138 176.201 176.117 -0.090 0.000 0.998 628 I CA -0.168 60.973 61.300 -0.265 0.000 1.227 628 I CB 1.421 39.297 38.000 -0.207 0.000 1.368 628 I HN 0.981 nan 8.210 nan 0.000 0.466 629 E N 5.498 125.694 120.200 -0.008 0.000 2.293 629 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 629 E C -1.124 175.547 176.600 0.117 0.000 0.879 629 E CA -0.946 55.486 56.400 0.054 0.000 0.756 629 E CB 2.148 31.849 29.700 0.001 0.000 1.208 629 E HN 0.493 nan 8.360 nan 0.000 0.428 630 E N 2.939 123.199 120.200 0.100 0.000 2.354 630 E HA 0.129 4.479 4.350 -0.000 0.000 0.269 630 E C -0.231 176.306 176.600 -0.104 0.000 1.036 630 E CA -0.737 55.600 56.400 -0.105 0.000 0.876 630 E CB 0.737 30.322 29.700 -0.192 0.000 1.009 630 E HN 0.445 nan 8.360 nan 0.000 0.416 631 I N 6.510 126.984 120.570 -0.160 0.000 2.452 631 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 631 I C -1.902 174.189 176.117 -0.043 0.000 1.079 631 I CA -2.216 59.041 61.300 -0.072 0.000 1.387 631 I CB 0.058 38.023 38.000 -0.058 0.000 1.404 631 I HN 0.381 nan 8.210 nan 0.000 0.522 632 P HA 0.462 nan 4.420 nan 0.000 0.282 632 P C 0.211 177.529 177.300 0.030 0.000 1.249 632 P CA 0.245 63.347 63.100 0.003 0.000 0.806 632 P CB 1.453 33.155 31.700 0.002 0.000 0.984 633 G N 2.082 110.896 108.800 0.024 0.000 2.632 633 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.224 633 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.224 633 G C -0.716 174.195 174.900 0.018 0.000 1.341 633 G CA -0.677 44.432 45.100 0.015 0.000 0.880 633 G HN 0.691 nan 8.290 nan 0.000 0.566 634 E N 0.257 120.435 120.200 -0.037 0.000 2.414 634 E HA 0.406 4.755 4.350 -0.000 0.000 0.263 634 E C 0.090 176.659 176.600 -0.052 0.000 1.000 634 E CA 0.607 56.928 56.400 -0.132 0.000 0.914 634 E CB 0.435 30.054 29.700 -0.135 0.000 0.948 634 E HN 0.714 nan 8.360 nan 0.000 0.444 635 F N -0.687 119.239 119.950 -0.040 0.000 2.507 635 F HA 0.714 5.241 4.527 -0.000 0.000 0.327 635 F C 0.033 175.879 175.800 0.076 0.000 1.068 635 F CA -0.907 57.090 58.000 -0.005 0.000 0.965 635 F CB 1.406 40.384 39.000 -0.037 0.000 1.192 635 F HN 0.357 nan 8.300 nan 0.000 0.476 636 T N -1.904 112.903 114.554 0.422 0.000 2.804 636 T HA 0.257 4.607 4.350 -0.000 0.000 0.290 636 T C 0.557 175.536 174.700 0.465 0.000 1.099 636 T CA -0.664 61.712 62.100 0.459 0.000 1.011 636 T CB 1.622 70.592 68.868 0.170 0.000 1.291 636 T HN 0.829 nan 8.240 nan 0.000 0.523 637 Q N -0.000 119.908 119.800 0.180 0.000 2.133 637 Q HA -0.221 4.118 4.340 -0.000 0.000 0.208 637 Q C 0.959 176.902 176.000 -0.096 0.000 0.991 637 Q CA 2.300 57.951 55.803 -0.253 0.000 0.867 637 Q CB -0.335 27.995 28.738 -0.679 0.000 0.911 637 Q HN 0.641 nan 8.270 nan 0.000 0.417 638 D N 0.201 120.571 120.400 -0.049 0.000 2.371 638 D HA -0.090 4.549 4.640 -0.000 0.000 0.221 638 D C 0.762 177.086 176.300 0.041 0.000 0.986 638 D CA 0.569 54.571 54.000 0.002 0.000 0.899 638 D CB -0.089 40.686 40.800 -0.041 0.000 0.902 638 D HN 0.276 nan 8.370 nan 0.000 0.530 639 D N -0.082 120.359 120.400 0.070 0.000 2.317 639 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 639 D C 0.580 176.888 176.300 0.013 0.000 0.966 639 D CA 0.156 54.199 54.000 0.072 0.000 0.876 639 D CB 0.263 41.150 40.800 0.145 0.000 0.927 639 D HN 0.259 nan 8.370 nan 0.000 0.519 640 L N 1.615 122.790 121.223 -0.080 0.000 2.515 640 L HA 0.171 4.511 4.340 -0.000 0.000 0.281 640 L C 0.578 177.365 176.870 -0.138 0.000 1.131 640 L CA -0.590 54.036 54.840 -0.356 0.000 0.905 640 L CB 0.430 41.868 42.059 -1.034 0.000 1.246 640 L HN -0.148 nan 8.230 nan 0.000 0.463 641 A N 3.138 125.982 122.820 0.040 0.000 2.473 641 A HA 0.014 4.334 4.320 -0.000 0.000 0.282 641 A C 1.382 179.119 177.584 0.254 0.000 1.163 641 A CA -0.203 51.915 52.037 0.134 0.000 0.827 641 A CB -0.082 18.991 19.000 0.121 0.000 1.098 641 A HN 0.903 nan 8.150 nan 0.000 0.515 642 E N 1.962 122.276 120.200 0.190 0.000 2.233 642 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 642 E C 0.694 177.341 176.600 0.079 0.000 1.004 642 E CA 1.693 58.182 56.400 0.149 0.000 0.819 642 E CB 0.173 29.923 29.700 0.084 0.000 0.738 642 E HN 0.875 nan 8.360 nan 0.000 0.478 643 D N -0.745 119.708 120.400 0.088 0.000 2.402 643 D HA 0.065 4.705 4.640 -0.000 0.000 0.216 643 D C -0.060 176.280 176.300 0.066 0.000 1.128 643 D CA -0.077 53.953 54.000 0.051 0.000 0.833 643 D CB 0.257 41.083 40.800 0.043 0.000 0.971 643 D HN -0.027 nan 8.370 nan 0.000 0.503 644 D N -0.578 119.890 120.400 0.113 0.000 2.867 644 D HA 0.361 5.001 4.640 -0.000 0.000 0.308 644 D C -0.681 175.723 176.300 0.173 0.000 1.202 644 D CA -0.642 53.435 54.000 0.129 0.000 1.035 644 D CB 2.187 43.064 40.800 0.127 0.000 1.427 644 D HN -0.225 nan 8.370 nan 0.000 0.570 645 V N 1.391 121.423 119.914 0.197 0.000 2.513 645 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 645 V C -0.337 175.932 176.094 0.292 0.000 1.035 645 V CA -0.598 61.843 62.300 0.235 0.000 0.889 645 V CB 1.613 33.552 31.823 0.194 0.000 0.988 645 V HN 0.366 nan 8.190 nan 0.000 0.440 646 M N 5.387 125.228 119.600 0.400 0.000 2.294 646 M HA 0.526 5.006 4.480 -0.000 0.000 0.335 646 M C -0.840 175.666 176.300 0.344 0.000 1.079 646 M CA -0.495 55.016 55.300 0.352 0.000 0.982 646 M CB 1.607 34.416 32.600 0.349 0.000 1.651 646 M HN 0.396 nan 8.290 nan 0.000 0.437 647 L N 4.307 125.712 121.223 0.302 0.000 2.272 647 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 647 L C -1.001 176.074 176.870 0.341 0.000 1.032 647 L CA -0.820 54.212 54.840 0.320 0.000 0.810 647 L CB 1.374 43.596 42.059 0.271 0.000 1.205 647 L HN 0.516 nan 8.230 nan 0.000 0.422 648 L N 4.468 125.914 121.223 0.372 0.000 2.295 648 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 648 L C -0.471 176.566 176.870 0.278 0.000 1.018 648 L CA -0.265 54.742 54.840 0.278 0.000 0.841 648 L CB 1.213 43.510 42.059 0.397 0.000 1.218 648 L HN 0.396 nan 8.230 nan 0.000 0.424 649 D N 4.091 124.627 120.400 0.226 0.000 2.374 649 D HA 0.338 4.978 4.640 -0.000 0.000 0.240 649 D C 0.638 176.958 176.300 0.034 0.000 1.229 649 D CA 0.277 54.402 54.000 0.208 0.000 0.895 649 D CB 1.359 42.399 40.800 0.400 0.000 1.046 649 D HN 0.619 nan 8.370 nan 0.000 0.498 650 A N 5.454 128.248 122.820 -0.043 0.000 2.370 650 A HA 0.159 4.478 4.320 -0.000 0.000 0.238 650 A C 1.428 179.023 177.584 0.018 0.000 1.289 650 A CA -0.121 51.725 52.037 -0.318 0.000 0.885 650 A CB -1.099 17.724 19.000 -0.295 0.000 0.961 650 A HN 0.902 nan 8.150 nan 0.000 0.499 651 W N 0.415 121.627 121.300 -0.147 0.000 0.513 651 W HA -0.503 4.156 4.660 -0.000 0.000 0.215 651 W C 1.247 177.712 176.519 -0.090 0.000 0.928 651 W CA 2.535 59.787 57.345 -0.154 0.000 0.473 651 W CB -1.395 27.988 29.460 -0.128 0.000 1.889 651 W HN 0.614 nan 8.180 nan 0.000 0.736 652 E N 2.019 122.145 120.200 -0.123 0.000 2.418 652 E HA 0.008 4.358 4.350 -0.000 0.000 0.197 652 E C 0.883 177.384 176.600 -0.164 0.000 1.026 652 E CA 1.241 57.522 56.400 -0.199 0.000 0.862 652 E CB 0.110 29.849 29.700 0.066 0.000 0.799 652 E HN 0.325 nan 8.360 nan 0.000 0.518 653 Q N 0.108 119.832 119.800 -0.127 0.000 2.438 653 Q HA 0.444 4.784 4.340 -0.000 0.000 0.272 653 Q C -1.929 173.951 176.000 -0.200 0.000 0.994 653 Q CA -0.476 55.208 55.803 -0.199 0.000 0.887 653 Q CB 1.930 30.552 28.738 -0.193 0.000 1.432 653 Q HN 0.198 nan 8.270 nan 0.000 0.392 654 I N 3.322 123.734 120.570 -0.263 0.000 2.389 654 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 654 I C -0.992 175.011 176.117 -0.190 0.000 0.999 654 I CA -0.582 60.650 61.300 -0.115 0.000 1.129 654 I CB 0.913 38.894 38.000 -0.031 0.000 1.288 654 I HN 0.472 nan 8.210 nan 0.000 0.444 655 F N 6.422 126.472 119.950 0.167 0.000 2.404 655 F HA 0.503 5.030 4.527 -0.000 0.000 0.339 655 F C 0.256 176.145 175.800 0.148 0.000 1.105 655 F CA -0.490 57.610 58.000 0.167 0.000 1.087 655 F CB 1.298 40.483 39.000 0.308 0.000 1.143 655 F HN 0.211 nan 8.300 nan 0.000 0.491 656 I N 2.991 123.716 120.570 0.258 0.000 2.390 656 I HA 0.123 4.292 4.170 -0.000 0.000 0.283 656 I C -1.197 175.021 176.117 0.169 0.000 1.016 656 I CA -0.468 60.954 61.300 0.203 0.000 1.151 656 I CB 0.767 38.835 38.000 0.113 0.000 1.293 656 I HN 0.626 nan 8.210 nan 0.000 0.458 657 W N 8.819 130.120 121.300 0.002 0.000 2.332 657 W HA 0.568 5.228 4.660 -0.000 0.000 0.306 657 W C -0.824 175.678 176.519 -0.028 0.000 1.149 657 W CA -0.444 56.847 57.345 -0.089 0.000 1.271 657 W CB 0.690 30.109 29.460 -0.068 0.000 1.243 657 W HN 0.285 nan 8.180 nan 0.000 0.459 658 I N 7.457 127.718 120.570 -0.515 0.000 2.312 658 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 658 I C 1.198 176.761 176.117 -0.924 0.000 1.008 658 I CA -0.635 60.378 61.300 -0.480 0.000 1.226 658 I CB 0.621 38.445 38.000 -0.293 0.000 1.371 658 I HN 0.577 nan 8.210 nan 0.000 0.468 659 G N 4.345 112.718 108.800 -0.712 0.000 2.527 659 G HA2 0.097 4.057 3.960 -0.000 0.000 0.248 659 G HA3 0.097 4.057 3.960 -0.000 0.000 0.248 659 G C 0.900 175.570 174.900 -0.382 0.000 1.231 659 G CA -0.591 44.120 45.100 -0.650 0.000 0.838 659 G HN 0.884 nan 8.290 nan 0.000 0.570 660 K N -0.352 119.850 120.400 -0.329 0.000 2.442 660 K HA -0.047 4.273 4.320 -0.000 0.000 0.199 660 K C 0.096 176.624 176.600 -0.119 0.000 1.044 660 K CA 1.597 57.763 56.287 -0.202 0.000 0.941 660 K CB 0.358 32.764 32.500 -0.157 0.000 0.759 660 K HN 0.306 nan 8.250 nan 0.000 0.472 661 D N 0.406 120.749 120.400 -0.096 0.000 2.599 661 D HA 0.186 4.826 4.640 -0.000 0.000 0.249 661 D C -0.524 175.760 176.300 -0.027 0.000 1.313 661 D CA -0.141 53.832 54.000 -0.045 0.000 0.815 661 D CB 0.972 41.760 40.800 -0.019 0.000 1.077 661 D HN 0.339 nan 8.370 nan 0.000 0.492 662 A N 0.676 123.471 122.820 -0.043 0.000 2.322 662 A HA 0.369 4.689 4.320 -0.000 0.000 0.269 662 A C 0.548 178.127 177.584 -0.008 0.000 1.094 662 A CA -0.361 51.670 52.037 -0.009 0.000 0.807 662 A CB 0.428 19.419 19.000 -0.014 0.000 1.047 662 A HN -0.013 nan 8.150 nan 0.000 0.487 663 N N 0.727 119.438 118.700 0.018 0.000 2.381 663 N HA 0.067 4.807 4.740 -0.000 0.000 0.241 663 N C 0.953 176.456 175.510 -0.011 0.000 1.279 663 N CA -0.151 52.904 53.050 0.009 0.000 0.896 663 N CB 0.509 39.014 38.487 0.029 0.000 1.118 663 N HN 0.677 nan 8.380 nan 0.000 0.438 664 E N 0.304 120.489 120.200 -0.025 0.000 2.152 664 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 664 E C 1.771 178.336 176.600 -0.058 0.000 0.983 664 E CA 0.696 57.072 56.400 -0.041 0.000 0.818 664 E CB -0.168 29.508 29.700 -0.040 0.000 0.758 664 E HN 0.560 nan 8.360 nan 0.000 0.467 665 V N -0.845 119.033 119.914 -0.060 0.000 2.427 665 V HA -0.177 3.942 4.120 -0.000 0.000 0.248 665 V C 1.884 177.872 176.094 -0.178 0.000 1.051 665 V CA 1.633 63.864 62.300 -0.114 0.000 1.048 665 V CB -0.499 31.268 31.823 -0.093 0.000 0.666 665 V HN 0.057 nan 8.190 nan 0.000 0.456 666 E N 0.611 120.782 120.200 -0.048 0.000 2.085 666 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 666 E C 2.292 178.904 176.600 0.021 0.000 0.994 666 E CA 1.934 58.380 56.400 0.077 0.000 0.801 666 E CB -0.203 29.610 29.700 0.188 0.000 0.743 666 E HN 0.676 nan 8.360 nan 0.000 0.453 667 K N 0.587 120.979 120.400 -0.014 0.000 2.002 667 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 667 K C 2.137 178.701 176.600 -0.060 0.000 1.048 667 K CA 1.238 57.511 56.287 -0.022 0.000 0.930 667 K CB -0.050 32.425 32.500 -0.041 0.000 0.714 667 K HN -0.139 nan 8.250 nan 0.000 0.438 668 K N 0.926 121.261 120.400 -0.109 0.000 2.103 668 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 668 K C 1.971 178.462 176.600 -0.182 0.000 1.052 668 K CA 1.002 57.215 56.287 -0.122 0.000 0.945 668 K CB 0.015 32.446 32.500 -0.115 0.000 0.722 668 K HN 0.066 nan 8.250 nan 0.000 0.443 669 E N 0.185 120.176 120.200 -0.348 0.000 2.110 669 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 669 E C 1.931 178.349 176.600 -0.303 0.000 0.988 669 E CA 0.989 57.045 56.400 -0.574 0.000 0.804 669 E CB -0.020 28.787 29.700 -1.488 0.000 0.745 669 E HN 0.163 nan 8.360 nan 0.000 0.458 670 S N 1.200 116.849 115.700 -0.086 0.000 2.368 670 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 670 S C 1.749 176.381 174.600 0.053 0.000 1.029 670 S CA 0.364 58.648 58.200 0.139 0.000 0.988 670 S CB -0.129 63.189 63.200 0.196 0.000 0.838 670 S HN 0.242 nan 8.310 nan 0.000 0.462 671 L N 1.173 122.396 121.223 0.000 0.000 2.622 671 L HA 0.153 4.493 4.340 -0.000 0.000 0.233 671 L C 1.519 178.375 176.870 -0.024 0.000 1.156 671 L CA 1.240 56.074 54.840 -0.010 0.000 0.866 671 L CB -0.284 41.758 42.059 -0.028 0.000 0.980 671 L HN 0.252 nan 8.230 nan 0.000 0.448 672 K N -2.016 118.365 120.400 -0.032 0.000 2.425 672 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 672 K C 1.710 178.312 176.600 0.004 0.000 1.128 672 K CA 0.178 56.446 56.287 -0.031 0.000 1.000 672 K CB 0.671 33.129 32.500 -0.069 0.000 0.961 672 K HN 0.124 nan 8.250 nan 0.000 0.555 673 S N 0.412 116.132 115.700 0.033 0.000 2.421 673 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 673 S C 1.849 176.491 174.600 0.070 0.000 1.035 673 S CA 0.747 58.981 58.200 0.057 0.000 0.953 673 S CB 0.322 63.577 63.200 0.090 0.000 0.810 673 S HN 0.394 nan 8.310 nan 0.000 0.497 674 A N 2.326 125.189 122.820 0.072 0.000 1.898 674 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 674 A C 1.961 179.576 177.584 0.053 0.000 1.181 674 A CA 1.207 53.301 52.037 0.096 0.000 0.620 674 A CB -0.405 18.636 19.000 0.069 0.000 0.819 674 A HN 0.363 nan 8.150 nan 0.000 0.442 675 K N -0.876 119.535 120.400 0.018 0.000 2.152 675 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 675 K C 2.074 178.675 176.600 0.002 0.000 1.048 675 K CA 1.546 57.828 56.287 -0.008 0.000 0.933 675 K CB -0.278 32.212 32.500 -0.017 0.000 0.721 675 K HN 0.666 nan 8.250 nan 0.000 0.447 676 M N 0.051 119.671 119.600 0.033 0.000 2.193 676 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 676 M C 0.616 176.972 176.300 0.093 0.000 1.071 676 M CA 1.153 56.482 55.300 0.049 0.000 1.140 676 M CB 0.073 32.704 32.600 0.052 0.000 1.369 676 M HN -0.010 nan 8.290 nan 0.000 0.423 677 Y N 3.002 123.281 120.300 -0.036 0.000 2.734 677 Y HA 0.459 5.009 4.550 -0.000 0.000 0.353 677 Y C -1.212 174.668 175.900 -0.033 0.000 1.244 677 Y CA -0.186 57.893 58.100 -0.036 0.000 1.950 677 Y CB -0.756 37.668 38.460 -0.061 0.000 2.028 677 Y HN 0.183 nan 8.280 nan 0.000 0.421 690 P HA 0.443 nan 4.420 nan 0.000 0.268 690 P C -0.588 176.599 177.300 -0.187 0.000 1.208 690 P CA -0.596 62.409 63.100 -0.159 0.000 0.777 690 P CB 0.666 32.274 31.700 -0.153 0.000 0.875 691 I N 1.322 121.796 120.570 -0.161 0.000 2.542 691 I HA 0.253 4.423 4.170 -0.000 0.000 0.278 691 I C -1.404 174.632 176.117 -0.135 0.000 1.069 691 I CA -0.828 60.381 61.300 -0.152 0.000 1.100 691 I CB 0.933 38.875 38.000 -0.096 0.000 1.204 691 I HN -0.085 nan 8.210 nan 0.000 0.470 692 V N 7.635 127.430 119.914 -0.199 0.000 2.407 692 V HA 0.435 4.555 4.120 -0.000 0.000 0.278 692 V C 0.368 176.460 176.094 -0.003 0.000 1.037 692 V CA -0.440 61.793 62.300 -0.112 0.000 0.900 692 V CB 1.543 33.283 31.823 -0.138 0.000 0.983 692 V HN 0.532 nan 8.190 nan 0.000 0.459 693 I N 5.328 125.900 120.570 0.003 0.000 2.331 693 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 693 I C -0.646 175.468 176.117 -0.005 0.000 0.998 693 I CA -0.253 61.050 61.300 0.006 0.000 1.267 693 I CB 1.469 39.454 38.000 -0.025 0.000 1.386 693 I HN 0.434 nan 8.210 nan 0.000 0.476 694 I N 7.387 127.939 120.570 -0.031 0.000 2.466 694 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 694 I C -0.206 175.771 176.117 -0.233 0.000 1.026 694 I CA -0.621 60.626 61.300 -0.090 0.000 1.078 694 I CB 1.414 39.347 38.000 -0.111 0.000 1.249 694 I HN 0.313 nan 8.210 nan 0.000 0.429 695 K N 4.965 125.254 120.400 -0.185 0.000 2.144 695 K HA 0.273 4.593 4.320 -0.000 0.000 0.270 695 K C -0.225 176.178 176.600 -0.327 0.000 1.005 695 K CA -0.526 55.602 56.287 -0.264 0.000 0.932 695 K CB 1.059 33.505 32.500 -0.090 0.000 1.021 695 K HN 0.614 nan 8.250 nan 0.000 0.462 696 Q N 0.385 119.818 119.800 -0.612 0.000 2.286 696 Q HA 0.105 4.445 4.340 -0.000 0.000 0.290 696 Q C 0.692 176.604 176.000 -0.146 0.000 1.049 696 Q CA 1.413 56.876 55.803 -0.566 0.000 0.923 696 Q CB 0.168 28.390 28.738 -0.861 0.000 1.183 696 Q HN 0.838 nan 8.270 nan 0.000 0.383 697 G N 3.412 112.316 108.800 0.173 0.000 2.454 697 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.225 697 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.225 697 G C 0.419 175.522 174.900 0.338 0.000 1.138 697 G CA 0.363 45.701 45.100 0.398 0.000 0.667 697 G HN 0.846 nan 8.290 nan 0.000 0.512 698 H N 2.205 121.383 119.070 0.180 0.000 2.708 698 H HA 0.417 4.973 4.556 -0.000 0.000 0.309 698 H C 0.053 175.466 175.328 0.143 0.000 1.084 698 H CA -0.125 56.001 56.048 0.130 0.000 1.165 698 H CB 0.153 29.941 29.762 0.043 0.000 1.388 698 H HN 0.461 nan 8.280 nan 0.000 0.553 699 E N 2.426 122.850 120.200 0.373 0.000 2.324 699 E HA 0.059 4.409 4.350 -0.000 0.000 0.271 699 E C -2.094 174.611 176.600 0.176 0.000 1.028 699 E CA -1.681 54.885 56.400 0.277 0.000 0.890 699 E CB 0.401 30.351 29.700 0.416 0.000 1.004 699 E HN 0.339 nan 8.360 nan 0.000 0.431 700 P HA 0.081 nan 4.420 nan 0.000 0.274 700 P C -2.207 175.133 177.300 0.067 0.000 1.231 700 P CA -1.595 61.581 63.100 0.125 0.000 0.790 700 P CB 0.719 32.526 31.700 0.179 0.000 0.951 701 P HA -0.151 nan 4.420 nan 0.000 0.218 701 P C 1.692 178.996 177.300 0.007 0.000 1.148 701 P CA 1.755 64.852 63.100 -0.006 0.000 0.822 701 P CB -0.314 31.395 31.700 0.016 0.000 0.784 702 T N -2.415 112.198 114.554 0.098 0.000 2.881 702 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 702 T C 1.400 176.231 174.700 0.219 0.000 1.068 702 T CA 0.858 63.077 62.100 0.197 0.000 1.131 702 T CB -0.686 68.394 68.868 0.355 0.000 0.871 702 T HN -0.032 nan 8.240 nan 0.000 0.479 703 F N 0.728 120.550 119.950 -0.214 0.000 2.220 703 F HA 0.198 4.725 4.527 -0.000 0.000 0.290 703 F C 2.484 178.259 175.800 -0.041 0.000 1.080 703 F CA 1.130 58.809 58.000 -0.535 0.000 1.318 703 F CB -0.643 37.762 39.000 -0.992 0.000 1.063 703 F HN 0.001 nan 8.300 nan 0.000 0.498 704 T N 0.155 114.530 114.554 -0.297 0.000 2.849 704 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 704 T C 2.049 176.669 174.700 -0.133 0.000 1.066 704 T CA 1.403 63.165 62.100 -0.563 0.000 1.130 704 T CB -1.006 67.373 68.868 -0.815 0.000 0.864 704 T HN 0.482 nan 8.240 nan 0.000 0.481 705 G N -0.422 108.290 108.800 -0.146 0.000 2.448 705 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 705 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 705 G C 0.990 175.751 174.900 -0.232 0.000 1.127 705 G CA 0.155 45.145 45.100 -0.184 0.000 0.766 705 G HN 0.612 nan 8.290 nan 0.000 0.552 706 W N -0.417 120.855 121.300 -0.047 0.000 3.077 706 W HA 0.421 5.081 4.660 -0.000 0.000 0.245 706 W C -0.082 176.207 176.519 -0.383 0.000 1.316 706 W CA -0.939 56.296 57.345 -0.184 0.000 1.537 706 W CB -0.088 29.247 29.460 -0.207 0.000 1.131 706 W HN -0.100 nan 8.180 nan 0.000 0.695 707 F N 0.448 120.475 119.950 0.127 0.000 2.492 707 F HA 0.367 4.894 4.527 -0.000 0.000 0.327 707 F C 0.023 175.878 175.800 0.091 0.000 1.079 707 F CA -1.609 56.478 58.000 0.145 0.000 0.967 707 F CB 0.774 39.984 39.000 0.349 0.000 1.169 707 F HN -0.472 nan 8.300 nan 0.000 0.472 708 L N 3.113 124.461 121.223 0.209 0.000 2.278 708 L HA 0.635 4.975 4.340 -0.000 0.000 0.287 708 L C 0.520 177.491 176.870 0.169 0.000 1.072 708 L CA 0.806 55.719 54.840 0.122 0.000 0.819 708 L CB -0.064 42.009 42.059 0.023 0.000 1.176 708 L HN 0.872 nan 8.230 nan 0.000 0.435 709 G N 3.449 112.352 108.800 0.171 0.000 4.315 709 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.280 709 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.280 709 G C 0.056 175.126 174.900 0.284 0.000 1.649 709 G CA 0.230 45.428 45.100 0.164 0.000 1.108 709 G HN 1.433 nan 8.290 nan 0.000 0.667 710 W N 2.012 123.313 121.300 0.001 0.000 3.419 710 W HA -0.092 4.568 4.660 -0.000 0.000 0.444 710 W C -0.649 175.814 176.519 -0.093 0.000 1.777 710 W CA 0.609 57.919 57.345 -0.058 0.000 0.555 710 W CB -1.349 28.101 29.460 -0.016 0.000 2.885 710 W HN 0.829 nan 8.180 nan 0.000 0.614 711 D N 3.051 123.280 120.400 -0.285 0.000 2.367 711 D HA 0.193 4.833 4.640 -0.000 0.000 0.255 711 D C 1.339 177.369 176.300 -0.451 0.000 1.300 711 D CA 1.011 54.851 54.000 -0.268 0.000 0.959 711 D CB 0.887 41.526 40.800 -0.268 0.000 1.064 711 D HN 0.185 nan 8.370 nan 0.000 0.509 712 S N 1.771 117.406 115.700 -0.108 0.000 2.500 712 S HA -0.112 4.358 4.470 -0.000 0.000 0.239 712 S C 1.419 175.936 174.600 -0.139 0.000 0.989 712 S CA 0.684 58.888 58.200 0.006 0.000 0.951 712 S CB 0.050 63.422 63.200 0.286 0.000 0.759 712 S HN 0.452 nan 8.310 nan 0.000 0.523 713 S N 0.915 116.510 115.700 -0.175 0.000 2.671 713 S HA 0.199 4.669 4.470 -0.000 0.000 0.220 713 S C 1.488 175.957 174.600 -0.217 0.000 0.951 713 S CA -0.299 57.819 58.200 -0.136 0.000 0.932 713 S 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