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_A 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 0.000 174.847 174.900 -0.088 0.000 0.946 396 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 397 K N 1.573 121.885 120.400 -0.146 0.000 2.298 397 K HA 0.575 4.895 4.320 -0.000 0.000 0.280 397 K C -0.269 176.323 176.600 -0.013 0.000 1.032 397 K CA -0.348 55.903 56.287 -0.060 0.000 0.958 397 K CB 1.021 33.491 32.500 -0.050 0.000 0.978 397 K HN 0.214 nan 8.250 nan 0.000 0.472 398 V N 4.128 124.090 119.914 0.080 0.000 2.448 398 V HA 0.324 4.443 4.120 -0.000 0.000 0.295 398 V C -0.792 175.377 176.094 0.124 0.000 1.025 398 V CA -0.755 61.631 62.300 0.143 0.000 0.859 398 V CB 1.535 33.444 31.823 0.143 0.000 0.988 398 V HN 0.857 nan 8.190 nan 0.000 0.431 399 E N 4.320 124.529 120.200 0.015 0.000 2.234 399 E HA 0.666 5.015 4.350 -0.000 0.000 0.266 399 E C -1.357 174.987 176.600 -0.426 0.000 0.877 399 E CA -0.555 55.697 56.400 -0.247 0.000 0.758 399 E CB 2.805 32.223 29.700 -0.470 0.000 1.170 399 E HN 0.571 nan 8.360 nan 0.000 0.415 400 I N 2.475 122.676 120.570 -0.615 0.000 2.436 400 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 400 I C -0.723 175.182 176.117 -0.353 0.000 1.010 400 I CA -0.760 60.286 61.300 -0.424 0.000 1.098 400 I CB 1.216 38.808 38.000 -0.679 0.000 1.266 400 I HN 0.323 nan 8.210 nan 0.000 0.434 401 W N 5.532 126.931 121.300 0.164 0.000 2.632 401 W HA 0.474 5.134 4.660 -0.001 0.000 0.328 401 W C 0.047 176.684 176.519 0.197 0.000 1.044 401 W CA -0.748 56.695 57.345 0.164 0.000 1.225 401 W CB 2.024 31.555 29.460 0.117 0.000 1.396 401 W HN 0.377 nan 8.180 nan 0.000 0.499 402 R N 1.836 122.534 120.500 0.330 0.000 2.357 402 R HA 0.405 4.745 4.340 -0.000 0.000 0.296 402 R C -0.953 175.380 176.300 0.055 0.000 1.052 402 R CA -0.256 55.863 56.100 0.032 0.000 0.988 402 R CB 1.255 31.584 30.300 0.047 0.000 1.025 402 R HN 0.293 nan 8.270 nan 0.000 0.469 403 V N 5.053 124.936 119.914 -0.052 0.000 2.408 403 V HA 0.290 4.409 4.120 -0.000 0.000 0.267 403 V C -0.019 176.076 176.094 0.001 0.000 1.047 403 V CA 0.232 62.544 62.300 0.020 0.000 0.937 403 V CB 0.945 32.792 31.823 0.039 0.000 0.999 403 V HN 0.786 nan 8.190 nan 0.000 0.472 404 E N 3.668 123.887 120.200 0.033 0.000 2.935 404 E HA 0.111 4.461 4.350 -0.000 0.000 0.321 404 E C -0.456 176.167 176.600 0.037 0.000 1.070 404 E CA -0.218 56.197 56.400 0.025 0.000 0.882 404 E CB 1.590 31.297 29.700 0.012 0.000 1.224 404 E HN 0.619 nan 8.360 nan 0.000 0.445 405 N N 1.822 120.539 118.700 0.029 0.000 2.250 405 N HA 0.149 4.889 4.740 -0.000 0.000 0.190 405 N C 0.215 175.740 175.510 0.024 0.000 1.116 405 N CA 0.255 53.317 53.050 0.020 0.000 0.881 405 N CB 0.493 38.986 38.487 0.010 0.000 1.006 405 N HN 0.231 nan 8.380 nan 0.000 0.491 406 N N -0.157 118.564 118.700 0.035 0.000 2.598 406 N HA 0.257 4.997 4.740 -0.000 0.000 0.295 406 N C -1.047 174.513 175.510 0.083 0.000 1.729 406 N CA 0.036 53.113 53.050 0.046 0.000 0.877 406 N CB 0.988 39.484 38.487 0.014 0.000 1.405 406 N HN 0.245 nan 8.380 nan 0.000 0.491 407 G N 0.089 108.937 108.800 0.080 0.000 2.340 407 G HA2 0.335 4.295 3.960 -0.000 0.000 0.299 407 G HA3 0.335 4.295 3.960 -0.000 0.000 0.299 407 G C -1.612 173.320 174.900 0.053 0.000 1.291 407 G CA -0.772 44.370 45.100 0.069 0.000 0.841 407 G HN 0.099 nan 8.290 nan 0.000 0.500 408 R N -0.379 120.133 120.500 0.020 0.000 2.265 408 R HA 0.647 4.987 4.340 -0.000 0.000 0.319 408 R C -0.436 175.960 176.300 0.160 0.000 1.006 408 R CA -0.336 55.798 56.100 0.056 0.000 0.880 408 R CB 1.394 31.587 30.300 -0.178 0.000 1.077 408 R HN 0.361 nan 8.270 nan 0.000 0.454 409 I N 2.872 123.584 120.570 0.236 0.000 2.406 409 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 409 I C -0.011 176.303 176.117 0.329 0.000 0.999 409 I CA -0.886 60.562 61.300 0.248 0.000 1.124 409 I CB 2.119 40.208 38.000 0.148 0.000 1.289 409 I HN 0.427 nan 8.210 nan 0.000 0.441 410 Q N 3.790 123.783 119.800 0.320 0.000 2.263 410 Q HA 0.100 4.440 4.340 -0.000 0.000 0.289 410 Q C -0.388 175.682 176.000 0.117 0.000 1.061 410 Q CA 0.104 56.001 55.803 0.157 0.000 0.927 410 Q CB 1.316 30.118 28.738 0.106 0.000 1.154 410 Q HN 0.406 nan 8.270 nan 0.000 0.378 411 V N 3.715 123.685 119.914 0.094 0.000 2.649 411 V HA -0.003 4.117 4.120 -0.000 0.000 0.292 411 V C 0.214 176.405 176.094 0.162 0.000 1.055 411 V CA -0.311 62.080 62.300 0.152 0.000 1.023 411 V CB 1.544 33.470 31.823 0.172 0.000 0.992 411 V HN 0.817 nan 8.190 nan 0.000 0.480 412 D N 4.006 124.481 120.400 0.125 0.000 2.533 412 D HA -0.090 4.550 4.640 -0.000 0.000 0.236 412 D C 0.886 177.217 176.300 0.052 0.000 1.137 412 D CA 0.262 54.302 54.000 0.068 0.000 0.867 412 D CB 1.383 42.211 40.800 0.046 0.000 1.170 412 D HN 0.745 nan 8.370 nan 0.000 0.474 413 Q N 3.853 123.583 119.800 -0.116 0.000 2.096 413 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 413 Q C 1.200 176.987 176.000 -0.354 0.000 0.982 413 Q CA 1.920 57.457 55.803 -0.443 0.000 0.850 413 Q CB -0.166 28.350 28.738 -0.369 0.000 0.901 413 Q HN 0.503 nan 8.270 nan 0.000 0.422 414 N N -0.851 117.759 118.700 -0.150 0.000 2.309 414 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 414 N C 0.747 176.246 175.510 -0.017 0.000 1.018 414 N CA 1.223 54.224 53.050 -0.081 0.000 0.876 414 N CB -0.030 38.423 38.487 -0.056 0.000 0.972 414 N HN 0.113 nan 8.380 nan 0.000 0.434 415 S N -0.552 115.160 115.700 0.019 0.000 2.671 415 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 415 S C -0.213 174.395 174.600 0.012 0.000 0.951 415 S CA -0.370 57.838 58.200 0.012 0.000 0.932 415 S CB -0.341 62.864 63.200 0.008 0.000 0.777 415 S HN 0.334 nan 8.310 nan 0.000 0.508 416 Y N 1.551 121.757 120.300 -0.155 0.000 2.677 416 Y HA 0.265 4.815 4.550 -0.000 0.000 0.335 416 Y C 1.666 177.474 175.900 -0.154 0.000 1.162 416 Y CA 0.226 58.233 58.100 -0.156 0.000 1.483 416 Y CB 0.283 38.713 38.460 -0.050 0.000 1.209 416 Y HN 0.390 nan 8.280 nan 0.000 0.528 417 G N 2.907 111.485 108.800 -0.370 0.000 2.238 417 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 417 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 417 G C -0.198 174.232 174.900 -0.782 0.000 0.996 417 G CA -0.505 44.248 45.100 -0.579 0.000 0.632 417 G HN 0.583 nan 8.290 nan 0.000 0.503 418 E N 0.389 120.127 120.200 -0.771 0.000 2.089 418 E HA 0.587 4.937 4.350 -0.000 0.000 0.284 418 E C -0.792 175.223 176.600 -0.975 0.000 1.023 418 E CA -0.366 55.642 56.400 -0.654 0.000 0.819 418 E CB 0.503 30.051 29.700 -0.255 0.000 1.076 418 E HN 0.285 nan 8.360 nan 0.000 0.396 419 F N 1.673 121.227 119.950 -0.660 0.000 2.546 419 F HA 0.373 4.899 4.527 -0.000 0.000 0.320 419 F C -0.381 175.276 175.800 -0.238 0.000 1.076 419 F CA -1.053 56.487 58.000 -0.767 0.000 0.928 419 F CB 1.023 39.187 39.000 -1.393 0.000 1.189 419 F HN 0.337 nan 8.300 nan 0.000 0.465 420 Y N 0.609 121.234 120.300 0.541 0.000 2.304 420 Y HA 0.340 4.890 4.550 -0.000 0.000 0.328 420 Y C 1.334 177.569 175.900 0.559 0.000 1.123 420 Y CA -0.199 58.218 58.100 0.529 0.000 1.218 420 Y CB 1.339 40.061 38.460 0.438 0.000 1.207 420 Y HN 0.799 nan 8.280 nan 0.000 0.495 421 G N 1.762 110.901 108.800 0.566 0.000 2.432 421 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 421 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 421 G C 1.520 176.613 174.900 0.322 0.000 1.135 421 G CA 0.779 46.131 45.100 0.421 0.000 0.767 421 G HN 0.898 nan 8.290 nan 0.000 0.550 422 G N -0.673 108.312 108.800 0.309 0.000 3.314 422 G HA2 0.373 4.333 3.960 -0.000 0.000 0.238 422 G HA3 0.373 4.333 3.960 -0.000 0.000 0.238 422 G C -0.465 174.554 174.900 0.199 0.000 1.184 422 G CA -0.162 45.052 45.100 0.189 0.000 0.806 422 G HN 0.226 nan 8.290 nan 0.000 0.536 423 D N -1.119 119.480 120.400 0.332 0.000 2.523 423 D HA 0.519 5.159 4.640 -0.000 0.000 0.236 423 D C -0.715 175.797 176.300 0.354 0.000 1.094 423 D CA -0.326 53.838 54.000 0.274 0.000 0.942 423 D CB 1.960 42.912 40.800 0.253 0.000 1.447 423 D HN -0.070 nan 8.370 nan 0.000 0.479 424 C N 1.182 120.582 119.300 0.167 0.000 2.435 424 C HA 0.644 5.104 4.460 -0.000 0.000 0.333 424 C C -0.845 174.230 174.990 0.142 0.000 1.202 424 C CA -0.616 58.561 59.018 0.265 0.000 1.830 424 C CB -0.125 27.709 27.740 0.157 0.000 2.326 424 C HN 0.429 nan 8.230 nan 0.000 0.507 425 Y N 1.234 121.798 120.300 0.439 0.000 2.499 425 Y HA 0.660 5.210 4.550 -0.000 0.000 0.347 425 Y C 0.107 176.233 175.900 0.377 0.000 0.987 425 Y CA -0.898 57.456 58.100 0.424 0.000 1.044 425 Y CB 0.989 39.761 38.460 0.519 0.000 1.245 425 Y HN 0.433 nan 8.280 nan 0.000 0.461 426 I N 4.731 125.605 120.570 0.507 0.000 2.354 426 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 426 I C -0.875 175.551 176.117 0.514 0.000 1.007 426 I CA -0.376 61.192 61.300 0.445 0.000 1.167 426 I CB 0.776 38.977 38.000 0.334 0.000 1.320 426 I HN 0.406 nan 8.210 nan 0.000 0.458 427 I N 7.129 127.965 120.570 0.443 0.000 2.312 427 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 427 I C -0.564 175.787 176.117 0.391 0.000 1.008 427 I CA -0.617 60.910 61.300 0.378 0.000 1.226 427 I CB 1.537 39.751 38.000 0.358 0.000 1.371 427 I HN 0.370 nan 8.210 nan 0.000 0.468 428 L N 8.539 129.990 121.223 0.379 0.000 2.280 428 L HA 0.414 4.754 4.340 -0.000 0.000 0.287 428 L C -1.327 175.731 176.870 0.313 0.000 1.023 428 L CA -0.355 54.699 54.840 0.356 0.000 0.819 428 L CB 0.745 43.093 42.059 0.482 0.000 1.212 428 L HN 0.424 nan 8.230 nan 0.000 0.420 429 Y N 3.955 124.361 120.300 0.177 0.000 2.331 429 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 429 Y C -0.278 175.710 175.900 0.146 0.000 0.976 429 Y CA -0.620 57.594 58.100 0.189 0.000 1.137 429 Y CB 1.255 39.895 38.460 0.300 0.000 1.172 429 Y HN 0.736 nan 8.280 nan 0.000 0.478 430 T N 4.578 118.925 114.554 -0.346 0.000 2.786 430 T HA 0.540 4.890 4.350 -0.000 0.000 0.283 430 T C -1.000 173.427 174.700 -0.456 0.000 0.992 430 T CA -0.594 61.291 62.100 -0.358 0.000 0.954 430 T CB 0.247 69.001 68.868 -0.190 0.000 0.934 430 T HN 0.546 nan 8.240 nan 0.000 0.440 431 Y N 0.857 120.965 120.300 -0.320 0.000 2.567 431 Y HA 0.654 5.204 4.550 -0.000 0.000 0.333 431 Y C -2.085 173.761 175.900 -0.091 0.000 1.106 431 Y CA -3.335 54.645 58.100 -0.201 0.000 1.157 431 Y CB 0.070 38.490 38.460 -0.067 0.000 1.277 431 Y HN 0.279 nan 8.280 nan 0.000 0.490 432 P HA -0.123 nan 4.420 nan 0.000 0.222 432 P C 1.233 178.536 177.300 0.004 0.000 1.142 432 P CA 1.263 64.374 63.100 0.018 0.000 0.788 432 P CB 0.244 31.976 31.700 0.053 0.000 0.767 433 R N -1.050 119.497 120.500 0.079 0.000 2.051 433 R HA 0.280 4.620 4.340 -0.000 0.000 0.218 433 R C 1.442 177.655 176.300 -0.145 0.000 1.188 433 R CA 1.540 57.681 56.100 0.068 0.000 0.992 433 R CB -0.823 29.655 30.300 0.296 0.000 0.883 433 R HN 0.208 nan 8.270 nan 0.000 0.444 434 G N -0.485 107.980 108.800 -0.559 0.000 3.247 434 G HA2 0.449 4.408 3.960 -0.000 0.000 0.199 434 G HA3 0.449 4.408 3.960 -0.000 0.000 0.199 434 G C -1.315 173.031 174.900 -0.922 0.000 1.172 434 G CA -0.287 44.485 45.100 -0.547 0.000 0.844 434 G HN 0.064 nan 8.290 nan 0.000 0.619 435 Q N -0.728 118.773 119.800 -0.498 0.000 2.377 435 Q HA 0.560 4.900 4.340 -0.000 0.000 0.279 435 Q C -1.667 174.331 176.000 -0.003 0.000 1.049 435 Q CA -0.564 55.079 55.803 -0.267 0.000 0.825 435 Q CB 2.888 31.539 28.738 -0.145 0.000 1.401 435 Q HN 0.493 nan 8.270 nan 0.000 0.404 436 I N 1.983 122.624 120.570 0.119 0.000 2.499 436 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 436 I C -0.673 175.423 176.117 -0.036 0.000 1.048 436 I CA -0.712 60.608 61.300 0.034 0.000 1.062 436 I CB 1.889 39.917 38.000 0.047 0.000 1.238 436 I HN 0.465 nan 8.210 nan 0.000 0.426 437 I N 6.412 126.916 120.570 -0.109 0.000 2.328 437 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 437 I C -1.015 175.047 176.117 -0.092 0.000 1.012 437 I CA -0.566 60.721 61.300 -0.022 0.000 1.195 437 I CB 0.573 38.589 38.000 0.027 0.000 1.350 437 I HN 0.375 nan 8.210 nan 0.000 0.464 438 Y N 4.070 124.483 120.300 0.187 0.000 2.350 438 Y HA 0.256 4.806 4.550 -0.000 0.000 0.340 438 Y C 0.742 176.770 175.900 0.212 0.000 1.006 438 Y CA -0.601 57.609 58.100 0.184 0.000 1.166 438 Y CB 0.990 39.565 38.460 0.192 0.000 1.168 438 Y HN 0.402 nan 8.280 nan 0.000 0.502 439 T N 3.784 118.525 114.554 0.312 0.000 2.891 439 T HA 0.028 4.378 4.350 -0.000 0.000 0.315 439 T C -0.760 174.107 174.700 0.278 0.000 1.054 439 T CA -0.573 61.689 62.100 0.270 0.000 0.958 439 T CB -0.346 68.621 68.868 0.166 0.000 1.008 439 T HN 0.572 nan 8.240 nan 0.000 0.521 440 W N 4.093 125.482 121.300 0.148 0.000 2.388 440 W HA 0.285 4.945 4.660 -0.000 0.000 0.308 440 W C -0.132 176.441 176.519 0.091 0.000 1.263 440 W CA -0.490 56.879 57.345 0.040 0.000 1.286 440 W CB 0.442 29.810 29.460 -0.153 0.000 1.294 440 W HN 0.529 nan 8.180 nan 0.000 0.493 441 Q N 4.738 124.312 119.800 -0.377 0.000 2.325 441 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 441 Q C 0.476 176.061 176.000 -0.690 0.000 0.968 441 Q CA -0.723 54.896 55.803 -0.307 0.000 0.877 441 Q CB 1.698 30.329 28.738 -0.178 0.000 1.253 441 Q HN 0.658 nan 8.270 nan 0.000 0.448 442 G N 0.999 109.562 108.800 -0.395 0.000 2.441 442 G HA2 0.258 4.218 3.960 -0.000 0.000 0.243 442 G HA3 0.258 4.218 3.960 -0.000 0.000 0.243 442 G C 0.853 175.625 174.900 -0.214 0.000 1.281 442 G CA 0.018 44.918 45.100 -0.334 0.000 0.854 442 G HN 0.782 nan 8.290 nan 0.000 0.560 443 A N 2.339 125.036 122.820 -0.205 0.000 2.076 443 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 443 A C 2.024 179.549 177.584 -0.098 0.000 1.160 443 A CA 1.419 53.366 52.037 -0.151 0.000 0.653 443 A CB -0.083 18.834 19.000 -0.138 0.000 0.801 443 A HN 0.569 nan 8.150 nan 0.000 0.455 444 N N -0.665 118.010 118.700 -0.041 0.000 2.220 444 N HA 0.226 4.966 4.740 -0.000 0.000 0.195 444 N C 0.505 176.021 175.510 0.009 0.000 1.123 444 N CA 0.658 53.696 53.050 -0.019 0.000 0.874 444 N CB 0.048 38.540 38.487 0.009 0.000 0.995 444 N HN 0.404 nan 8.380 nan 0.000 0.498 445 A N 1.456 124.291 122.820 0.024 0.000 2.565 445 A HA 0.153 4.473 4.320 -0.000 0.000 0.237 445 A C 0.963 178.555 177.584 0.013 0.000 1.053 445 A CA 0.097 52.156 52.037 0.038 0.000 0.755 445 A CB -0.220 18.807 19.000 0.046 0.000 0.980 445 A HN 0.311 nan 8.150 nan 0.000 0.506 446 T N 0.643 115.207 114.554 0.017 0.000 2.898 446 T HA 0.244 4.594 4.350 -0.000 0.000 0.301 446 T C 1.089 175.795 174.700 0.009 0.000 1.049 446 T CA -0.217 61.887 62.100 0.008 0.000 1.095 446 T CB 0.540 69.412 68.868 0.007 0.000 0.976 446 T HN 0.648 nan 8.240 nan 0.000 0.539 447 R N 0.840 121.343 120.500 0.005 0.000 2.200 447 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 447 R C 1.962 178.268 176.300 0.010 0.000 1.127 447 R CA 1.606 57.710 56.100 0.007 0.000 0.989 447 R CB -0.463 29.841 30.300 0.007 0.000 0.869 447 R HN 0.896 nan 8.270 nan 0.000 0.459 448 D N 0.971 121.376 120.400 0.007 0.000 2.117 448 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 448 D C 1.497 177.806 176.300 0.015 0.000 0.987 448 D CA 1.288 55.291 54.000 0.005 0.000 0.829 448 D CB 0.190 40.990 40.800 -0.000 0.000 0.961 448 D HN 0.239 nan 8.370 nan 0.000 0.460 449 E N -0.362 119.851 120.200 0.022 0.000 2.072 449 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 449 E C 2.296 178.924 176.600 0.048 0.000 0.985 449 E CA 0.597 57.018 56.400 0.036 0.000 0.801 449 E CB -0.041 29.682 29.700 0.038 0.000 0.750 449 E HN 0.373 nan 8.360 nan 0.000 0.452 450 L N 0.551 121.796 121.223 0.037 0.000 2.079 450 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 450 L C 2.398 179.298 176.870 0.051 0.000 1.081 450 L CA 1.190 56.052 54.840 0.037 0.000 0.752 450 L CB -0.638 41.432 42.059 0.018 0.000 0.896 450 L HN 0.183 nan 8.230 nan 0.000 0.433 451 T N -1.435 113.147 114.554 0.047 0.000 2.812 451 T HA -0.116 4.234 4.350 -0.000 0.000 0.264 451 T C 1.935 176.697 174.700 0.103 0.000 1.042 451 T CA 1.697 63.832 62.100 0.058 0.000 1.140 451 T CB -0.161 68.722 68.868 0.025 0.000 0.870 451 T HN 0.346 nan 8.240 nan 0.000 0.445 452 T N 2.297 116.907 114.554 0.094 0.000 2.821 452 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 452 T C 2.500 177.317 174.700 0.195 0.000 1.046 452 T CA 1.482 63.676 62.100 0.157 0.000 1.139 452 T CB -0.460 68.468 68.868 0.100 0.000 0.871 452 T HN 0.587 nan 8.240 nan 0.000 0.454 453 S N 2.351 118.128 115.700 0.128 0.000 2.356 453 S HA -0.056 4.413 4.470 -0.000 0.000 0.223 453 S C 2.455 177.117 174.600 0.103 0.000 1.032 453 S CA 1.036 59.304 58.200 0.115 0.000 1.005 453 S CB -0.772 62.495 63.200 0.111 0.000 0.867 453 S HN 0.504 nan 8.310 nan 0.000 0.449 454 A N 1.266 124.151 122.820 0.107 0.000 1.902 454 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 454 A C 2.024 179.666 177.584 0.098 0.000 1.181 454 A CA 1.512 53.602 52.037 0.090 0.000 0.623 454 A CB -1.164 17.887 19.000 0.085 0.000 0.818 454 A HN 0.660 nan 8.150 nan 0.000 0.443 455 F N 0.440 120.394 119.950 0.007 0.000 2.171 455 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 455 F C 1.715 177.507 175.800 -0.013 0.000 1.090 455 F CA 1.614 59.612 58.000 -0.003 0.000 1.293 455 F CB -0.182 38.816 39.000 -0.005 0.000 1.013 455 F HN 0.129 nan 8.300 nan 0.000 0.486 456 L N -0.082 121.029 121.223 -0.187 0.000 2.270 456 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 456 L C 2.553 179.278 176.870 -0.242 0.000 1.104 456 L CA 1.367 56.023 54.840 -0.306 0.000 0.804 456 L CB -0.942 41.066 42.059 -0.085 0.000 0.937 456 L HN 0.324 nan 8.230 nan 0.000 0.450 457 T N -3.698 110.783 114.554 -0.122 0.000 2.904 457 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 457 T C 1.814 176.443 174.700 -0.118 0.000 1.059 457 T CA 0.774 62.825 62.100 -0.083 0.000 1.137 457 T CB -0.503 68.364 68.868 -0.002 0.000 0.879 457 T HN 0.041 nan 8.240 nan 0.000 0.467 458 V N 1.533 121.358 119.914 -0.147 0.000 2.295 458 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 458 V C 3.020 178.983 176.094 -0.218 0.000 1.049 458 V CA 1.846 64.056 62.300 -0.151 0.000 1.024 458 V CB -0.884 30.866 31.823 -0.121 0.000 0.648 458 V HN 0.360 nan 8.190 nan 0.000 0.447 459 Q N -0.645 118.933 119.800 -0.370 0.000 2.061 459 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 459 Q C 2.026 177.878 176.000 -0.247 0.000 0.984 459 Q CA 1.770 57.355 55.803 -0.363 0.000 0.846 459 Q CB -0.720 27.696 28.738 -0.537 0.000 0.902 459 Q HN 0.543 nan 8.270 nan 0.000 0.421 460 L N 0.426 121.505 121.223 -0.240 0.000 2.017 460 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 460 L C 1.777 178.566 176.870 -0.134 0.000 1.073 460 L CA 2.328 57.047 54.840 -0.202 0.000 0.745 460 L CB -0.822 41.113 42.059 -0.207 0.000 0.894 460 L HN 0.264 nan 8.230 nan 0.000 0.432 461 D N -0.825 119.508 120.400 -0.111 0.000 2.117 461 D HA -0.216 4.423 4.640 -0.000 0.000 0.197 461 D C 2.274 178.528 176.300 -0.076 0.000 0.987 461 D CA 1.410 55.363 54.000 -0.079 0.000 0.829 461 D CB -0.001 40.761 40.800 -0.063 0.000 0.961 461 D HN 0.266 nan 8.370 nan 0.000 0.460 462 R N -0.364 120.083 120.500 -0.089 0.000 2.115 462 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 462 R C 2.390 178.648 176.300 -0.071 0.000 1.111 462 R CA 1.337 57.393 56.100 -0.074 0.000 0.976 462 R CB -0.195 30.057 30.300 -0.080 0.000 0.870 462 R HN 0.270 nan 8.270 nan 0.000 0.445 463 S N -0.014 115.634 115.700 -0.086 0.000 2.522 463 S HA 0.033 4.502 4.470 -0.000 0.000 0.227 463 S C 1.660 176.223 174.600 -0.062 0.000 0.986 463 S CA 0.489 58.643 58.200 -0.076 0.000 0.929 463 S CB 0.043 63.186 63.200 -0.096 0.000 0.769 463 S HN 0.223 nan 8.310 nan 0.000 0.529 464 L N 0.468 121.653 121.223 -0.064 0.000 2.607 464 L HA 0.423 4.763 4.340 -0.000 0.000 0.228 464 L C 1.837 178.677 176.870 -0.051 0.000 1.123 464 L CA 0.442 55.249 54.840 -0.056 0.000 0.890 464 L CB 0.053 42.077 42.059 -0.059 0.000 1.103 464 L HN 0.590 nan 8.230 nan 0.000 0.468 465 G N -0.950 107.822 108.800 -0.047 0.000 2.255 465 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.196 465 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.196 465 G C 0.878 175.757 174.900 -0.036 0.000 0.998 465 G CA -0.310 44.766 45.100 -0.039 0.000 0.656 465 G HN 0.489 nan 8.290 nan 0.000 0.490 466 G N -0.634 108.142 108.800 -0.040 0.000 2.141 466 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 466 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 466 G C 0.707 175.589 174.900 -0.030 0.000 0.982 466 G CA 1.213 46.292 45.100 -0.035 0.000 0.662 466 G HN 1.054 nan 8.290 nan 0.000 0.527 467 Q N 0.019 119.797 119.800 -0.036 0.000 2.398 467 Q HA 0.617 4.957 4.340 -0.000 0.000 0.204 467 Q C 1.773 177.752 176.000 -0.035 0.000 0.932 467 Q CA 1.178 56.960 55.803 -0.034 0.000 0.916 467 Q CB 0.095 28.807 28.738 -0.044 0.000 1.024 467 Q HN 1.070 nan 8.270 nan 0.000 0.504 468 A N -0.109 122.686 122.820 -0.041 0.000 2.425 468 A HA 0.380 4.700 4.320 -0.000 0.000 0.249 468 A C -0.343 177.227 177.584 -0.023 0.000 1.084 468 A CA -0.454 51.560 52.037 -0.038 0.000 0.781 468 A CB 0.487 19.462 19.000 -0.041 0.000 1.019 468 A HN 0.091 nan 8.150 nan 0.000 0.490 469 V N 2.854 122.760 119.914 -0.014 0.000 2.614 469 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 469 V C 0.303 176.367 176.094 -0.050 0.000 1.049 469 V CA 0.125 62.413 62.300 -0.020 0.000 1.038 469 V CB 0.763 32.581 31.823 -0.007 0.000 0.980 469 V HN 0.951 nan 8.190 nan 0.000 0.481 470 Q N 4.062 123.840 119.800 -0.037 0.000 2.331 470 Q HA 0.680 5.020 4.340 -0.000 0.000 0.267 470 Q C -1.135 174.854 176.000 -0.019 0.000 1.006 470 Q CA -0.207 55.577 55.803 -0.032 0.000 0.818 470 Q CB 2.367 31.099 28.738 -0.009 0.000 1.276 470 Q HN 0.678 nan 8.270 nan 0.000 0.450 471 I N 1.857 122.416 120.570 -0.018 0.000 2.439 471 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 471 I C -0.399 175.797 176.117 0.131 0.000 1.021 471 I CA -0.618 60.718 61.300 0.059 0.000 1.091 471 I CB 1.585 39.639 38.000 0.090 0.000 1.242 471 I HN 0.337 nan 8.210 nan 0.000 0.439 472 R N 5.962 126.521 120.500 0.098 0.000 2.242 472 R HA 0.445 4.784 4.340 -0.000 0.000 0.334 472 R C -1.239 175.104 176.300 0.073 0.000 1.071 472 R CA -0.297 55.852 56.100 0.082 0.000 0.922 472 R CB 0.809 31.136 30.300 0.045 0.000 1.023 472 R HN 0.410 nan 8.270 nan 0.000 0.458 473 V N 3.786 123.744 119.914 0.072 0.000 2.328 473 V HA 0.154 4.274 4.120 -0.000 0.000 0.278 473 V C 0.324 176.282 176.094 -0.226 0.000 1.021 473 V CA -0.513 61.785 62.300 -0.003 0.000 0.838 473 V CB 1.459 33.348 31.823 0.110 0.000 0.999 473 V HN 0.730 nan 8.190 nan 0.000 0.447 474 S N 3.267 118.836 115.700 -0.219 0.000 2.576 474 S HA 0.157 4.627 4.470 -0.000 0.000 0.276 474 S C 0.243 174.550 174.600 -0.489 0.000 1.339 474 S CA -0.237 57.763 58.200 -0.333 0.000 1.039 474 S CB 0.687 63.781 63.200 -0.177 0.000 0.902 474 S HN 0.856 nan 8.310 nan 0.000 0.516 475 Q N 1.101 120.485 119.800 -0.692 0.000 2.262 475 Q HA 0.200 4.540 4.340 -0.000 0.000 0.298 475 Q C 1.069 176.962 176.000 -0.178 0.000 1.083 475 Q CA 0.989 56.451 55.803 -0.567 0.000 0.962 475 Q CB -0.422 28.031 28.738 -0.476 0.000 1.104 475 Q HN 1.027 nan 8.270 nan 0.000 0.376 476 G N 3.942 112.723 108.800 -0.032 0.000 2.176 476 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 476 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 476 G C 0.216 175.104 174.900 -0.020 0.000 0.979 476 G CA 0.255 45.352 45.100 -0.006 0.000 0.641 476 G HN 0.604 nan 8.290 nan 0.000 0.530 477 K N 0.587 120.966 120.400 -0.036 0.000 2.758 477 K HA 0.252 4.572 4.320 -0.000 0.000 0.208 477 K C 0.087 176.686 176.600 -0.002 0.000 1.091 477 K CA -0.224 56.053 56.287 -0.018 0.000 1.059 477 K CB 0.797 33.286 32.500 -0.019 0.000 0.801 477 K HN 0.459 nan 8.250 nan 0.000 0.470 478 E N 2.244 122.447 120.200 0.006 0.000 2.415 478 E HA 0.061 4.411 4.350 -0.000 0.000 0.260 478 E C -2.422 174.172 176.600 -0.011 0.000 1.016 478 E CA -1.480 54.922 56.400 0.003 0.000 0.924 478 E CB 0.004 29.704 29.700 0.001 0.000 0.961 478 E HN 0.002 nan 8.360 nan 0.000 0.459 479 P HA -0.112 nan 4.420 nan 0.000 0.267 479 P C 0.977 178.276 177.300 -0.001 0.000 1.200 479 P CA -0.149 62.974 63.100 0.039 0.000 0.772 479 P CB 0.629 32.412 31.700 0.139 0.000 0.855 480 V N 0.473 120.399 119.914 0.019 0.000 2.380 480 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 480 V C 2.006 178.095 176.094 -0.009 0.000 1.063 480 V CA 2.337 64.638 62.300 0.001 0.000 1.055 480 V CB -1.870 29.959 31.823 0.010 0.000 0.657 480 V HN 0.595 nan 8.190 nan 0.000 0.455 481 H N 0.194 119.227 119.070 -0.063 0.000 2.423 481 H HA -0.068 4.487 4.556 -0.000 0.000 0.297 481 H C 1.869 177.077 175.328 -0.200 0.000 1.075 481 H CA 1.974 57.963 56.048 -0.098 0.000 1.342 481 H CB -0.061 29.681 29.762 -0.033 0.000 1.395 481 H HN 0.443 nan 8.280 nan 0.000 0.530 482 L N 0.190 121.203 121.223 -0.349 0.000 1.961 482 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 482 L C 1.836 178.544 176.870 -0.269 0.000 1.072 482 L CA 1.679 56.163 54.840 -0.592 0.000 0.749 482 L CB -0.971 40.559 42.059 -0.882 0.000 0.889 482 L HN 0.353 nan 8.230 nan 0.000 0.432 483 L N 0.007 121.196 121.223 -0.056 0.000 2.450 483 L HA -0.180 4.160 4.340 -0.000 0.000 0.225 483 L C 2.328 179.243 176.870 0.075 0.000 1.145 483 L CA 1.474 56.404 54.840 0.151 0.000 0.801 483 L CB -1.267 40.806 42.059 0.023 0.000 0.924 483 L HN 0.304 nan 8.230 nan 0.000 0.447 484 S N -0.641 114.974 115.700 -0.142 0.000 2.428 484 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 484 S C 1.651 176.097 174.600 -0.257 0.000 1.014 484 S CA 0.479 58.565 58.200 -0.191 0.000 0.957 484 S CB -0.198 62.838 63.200 -0.272 0.000 0.784 484 S HN 0.210 nan 8.310 nan 0.000 0.499 485 L N 0.637 121.585 121.223 -0.458 0.000 2.622 485 L HA 0.256 4.596 4.340 -0.000 0.000 0.233 485 L C -0.172 176.325 176.870 -0.621 0.000 1.156 485 L CA 0.494 55.004 54.840 -0.550 0.000 0.866 485 L CB -1.684 39.976 42.059 -0.664 0.000 0.980 485 L HN 0.263 nan 8.230 nan 0.000 0.448 486 F N 0.817 120.708 119.950 -0.099 0.000 2.359 486 F HA 0.256 4.783 4.527 -0.000 0.000 0.355 486 F C 0.923 176.665 175.800 -0.097 0.000 1.132 486 F CA -0.934 57.016 58.000 -0.084 0.000 1.246 486 F CB 0.100 39.032 39.000 -0.113 0.000 1.569 486 F HN -0.202 nan 8.300 nan 0.000 0.561 487 K N 3.001 123.412 120.400 0.019 0.000 1.948 487 K HA -0.060 4.260 4.320 -0.000 0.000 0.231 487 K C -0.022 176.557 176.600 -0.035 0.000 1.136 487 K CA 0.585 56.861 56.287 -0.018 0.000 1.185 487 K CB -0.432 32.054 32.500 -0.023 0.000 1.090 487 K HN 0.691 nan 8.250 nan 0.000 0.302 488 D N -0.161 120.209 120.400 -0.049 0.000 2.880 488 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 488 D C -0.387 175.810 176.300 -0.172 0.000 1.059 488 D CA 1.742 55.688 54.000 -0.091 0.000 1.019 488 D CB -0.553 40.203 40.800 -0.073 0.000 1.112 488 D HN 0.674 nan 8.370 nan 0.000 0.424 489 K N 0.212 120.494 120.400 -0.196 0.000 2.205 489 K HA 0.620 4.939 4.320 -0.000 0.000 0.279 489 K C -2.841 173.521 176.600 -0.397 0.000 1.027 489 K CA -1.703 54.320 56.287 -0.440 0.000 0.932 489 K CB 1.153 33.432 32.500 -0.367 0.000 1.032 489 K HN -0.136 nan 8.250 nan 0.000 0.466 490 P HA 0.051 nan 4.420 nan 0.000 0.277 490 P C -0.931 176.170 177.300 -0.332 0.000 1.240 490 P CA -0.770 62.111 63.100 -0.365 0.000 0.798 490 P CB 0.448 31.955 31.700 -0.322 0.000 0.979 491 L N 2.915 123.937 121.223 -0.334 0.000 2.410 491 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 491 L C -0.464 176.234 176.870 -0.287 0.000 1.152 491 L CA 0.348 54.946 54.840 -0.404 0.000 0.855 491 L CB -0.496 41.301 42.059 -0.437 0.000 1.129 491 L HN 0.226 nan 8.230 nan 0.000 0.463 492 I N 6.274 126.650 120.570 -0.323 0.000 2.404 492 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 492 I C -0.621 175.240 176.117 -0.428 0.000 0.992 492 I CA -0.428 60.650 61.300 -0.369 0.000 1.149 492 I CB 1.592 39.303 38.000 -0.483 0.000 1.315 492 I HN 0.448 nan 8.210 nan 0.000 0.446 493 I N 6.267 126.650 120.570 -0.311 0.000 2.439 493 I HA 0.355 4.525 4.170 -0.000 0.000 0.285 493 I C -0.683 175.369 176.117 -0.108 0.000 1.021 493 I CA -0.385 60.818 61.300 -0.162 0.000 1.091 493 I CB 1.108 39.142 38.000 0.058 0.000 1.242 493 I HN 0.424 nan 8.210 nan 0.000 0.439 510 T N 2.742 117.319 114.554 0.040 0.000 2.799 510 T HA 0.671 5.020 4.350 -0.000 0.000 0.286 510 T C -0.132 174.600 174.700 0.053 0.000 0.973 510 T CA -0.196 61.933 62.100 0.048 0.000 1.035 510 T CB 1.467 70.351 68.868 0.027 0.000 0.932 510 T HN 0.077 nan 8.240 nan 0.000 0.469 511 R N 1.750 122.306 120.500 0.095 0.000 2.673 511 R HA 0.655 4.995 4.340 -0.000 0.000 0.281 511 R C -1.649 174.720 176.300 0.116 0.000 0.991 511 R CA -1.051 55.100 56.100 0.085 0.000 0.896 511 R CB 1.922 32.347 30.300 0.209 0.000 1.201 511 R HN 0.336 nan 8.270 nan 0.000 0.457 512 L N 2.759 123.966 121.223 -0.028 0.000 2.356 512 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 512 L C -1.681 175.143 176.870 -0.077 0.000 0.996 512 L CA -0.357 54.531 54.840 0.079 0.000 0.822 512 L CB 1.211 43.316 42.059 0.077 0.000 1.256 512 L HN 0.470 nan 8.230 nan 0.000 0.413 513 F N 2.940 122.992 119.950 0.170 0.000 2.469 513 F HA 0.526 5.053 4.527 -0.000 0.000 0.332 513 F C 0.161 175.938 175.800 -0.039 0.000 1.103 513 F CA -0.395 57.651 58.000 0.078 0.000 0.979 513 F CB 1.770 40.795 39.000 0.043 0.000 1.137 513 F HN 0.440 nan 8.300 nan 0.000 0.463 514 Q N 2.761 122.534 119.800 -0.046 0.000 2.290 514 Q HA 0.611 4.951 4.340 -0.000 0.000 0.259 514 Q C -1.651 174.167 176.000 -0.304 0.000 0.941 514 Q CA -0.604 54.885 55.803 -0.523 0.000 0.912 514 Q CB 1.523 30.009 28.738 -0.421 0.000 1.244 514 Q HN 0.573 nan 8.270 nan 0.000 0.441 515 V N 5.313 125.007 119.914 -0.366 0.000 2.347 515 V HA 0.550 4.670 4.120 -0.000 0.000 0.280 515 V C -0.322 175.673 176.094 -0.166 0.000 1.021 515 V CA -0.625 61.565 62.300 -0.182 0.000 0.847 515 V CB 1.232 32.987 31.823 -0.112 0.000 0.990 515 V HN 0.756 nan 8.190 nan 0.000 0.444 516 R N 4.543 124.970 120.500 -0.122 0.000 2.621 516 R HA 0.649 4.989 4.340 -0.000 0.000 0.284 516 R C -1.102 175.148 176.300 -0.084 0.000 0.998 516 R CA -0.785 55.258 56.100 -0.096 0.000 0.895 516 R CB 2.020 32.268 30.300 -0.088 0.000 1.195 516 R HN 0.703 nan 8.270 nan 0.000 0.450 517 R N 3.127 123.584 120.500 -0.072 0.000 2.513 517 R HA 0.341 4.681 4.340 -0.000 0.000 0.301 517 R C -1.594 174.670 176.300 -0.059 0.000 0.968 517 R CA -0.800 55.258 56.100 -0.069 0.000 0.872 517 R CB 1.379 31.640 30.300 -0.065 0.000 1.177 517 R HN 0.864 nan 8.270 nan 0.000 0.444 518 N N 3.960 122.621 118.700 -0.066 0.000 2.296 518 N HA 0.267 5.007 4.740 -0.000 0.000 0.294 518 N C -0.298 175.178 175.510 -0.057 0.000 1.033 518 N CA -0.865 52.151 53.050 -0.058 0.000 0.839 518 N CB 1.126 39.570 38.487 -0.071 0.000 1.395 518 N HN 0.627 nan 8.380 nan 0.000 0.479 519 L N 0.322 121.518 121.223 -0.045 0.000 3.879 519 L HA -0.273 4.067 4.340 -0.000 0.000 0.481 519 L C 0.994 177.837 176.870 -0.046 0.000 1.232 519 L CA 0.643 55.456 54.840 -0.044 0.000 0.736 519 L CB -2.506 39.526 42.059 -0.046 0.000 1.511 519 L HN 1.114 nan 8.230 nan 0.000 0.830 520 A N -0.940 121.853 122.820 -0.045 0.000 5.193 520 A HA -0.250 4.069 4.320 -0.000 0.000 0.277 520 A C 1.255 178.808 177.584 -0.052 0.000 2.165 520 A CA 2.361 54.370 52.037 -0.045 0.000 0.716 520 A CB -1.858 17.118 19.000 -0.040 0.000 1.132 520 A HN 2.216 nan 8.150 nan 0.000 0.341 521 S N -0.931 114.739 115.700 -0.049 0.000 4.112 521 S HA -0.212 4.258 4.470 -0.000 0.000 0.602 521 S C 0.494 175.059 174.600 -0.058 0.000 1.939 521 S CA 1.861 60.029 58.200 -0.052 0.000 4.230 521 S CB -1.416 61.748 63.200 -0.060 0.000 0.245 521 S HN 2.520 nan 8.310 nan 0.000 0.530 522 I N 1.169 121.696 120.570 -0.070 0.000 3.074 522 I HA 0.468 4.638 4.170 -0.000 0.000 0.310 522 I C -0.595 175.464 176.117 -0.097 0.000 1.153 522 I CA -0.600 60.650 61.300 -0.084 0.000 0.993 522 I CB 2.323 40.269 38.000 -0.091 0.000 1.237 522 I HN 0.784 nan 8.210 nan 0.000 0.443 523 T N 4.987 119.475 114.554 -0.110 0.000 2.799 523 T HA 0.299 4.648 4.350 -0.000 0.000 0.296 523 T C -0.152 174.470 174.700 -0.130 0.000 0.947 523 T CA -0.226 61.806 62.100 -0.113 0.000 1.141 523 T CB -0.029 68.769 68.868 -0.117 0.000 0.891 523 T HN 0.377 nan 8.240 nan 0.000 0.533 524 R N 2.841 123.273 120.500 -0.113 0.000 2.393 524 R HA 0.539 4.879 4.340 -0.000 0.000 0.310 524 R C -0.486 175.757 176.300 -0.095 0.000 0.968 524 R CA -0.633 55.400 56.100 -0.112 0.000 0.867 524 R CB 1.348 31.595 30.300 -0.088 0.000 1.124 524 R HN 0.587 nan 8.270 nan 0.000 0.450 525 I N 3.223 123.737 120.570 -0.094 0.000 2.362 525 I HA 0.337 4.506 4.170 -0.000 0.000 0.289 525 I C -0.563 175.558 176.117 0.006 0.000 0.994 525 I CA -0.946 60.327 61.300 -0.045 0.000 1.158 525 I CB 1.923 39.888 38.000 -0.057 0.000 1.315 525 I HN 0.168 nan 8.210 nan 0.000 0.451 526 V N 5.442 125.384 119.914 0.048 0.000 2.531 526 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 526 V C 0.016 176.123 176.094 0.022 0.000 1.034 526 V CA -0.760 61.568 62.300 0.046 0.000 0.865 526 V CB 1.882 33.717 31.823 0.020 0.000 0.995 526 V HN 0.732 nan 8.190 nan 0.000 0.424 527 E N 3.289 123.439 120.200 -0.084 0.000 2.376 527 E HA 0.397 4.747 4.350 -0.000 0.000 0.266 527 E C -0.442 176.048 176.600 -0.183 0.000 1.009 527 E CA -0.165 55.975 56.400 -0.432 0.000 0.902 527 E CB 1.123 30.529 29.700 -0.491 0.000 0.972 527 E HN 0.653 nan 8.360 nan 0.000 0.439 528 V N 0.861 120.677 119.914 -0.163 0.000 3.126 528 V HA 0.425 4.545 4.120 -0.000 0.000 0.314 528 V C -0.399 175.674 176.094 -0.036 0.000 1.138 528 V CA -1.262 61.022 62.300 -0.026 0.000 1.034 528 V CB 1.733 33.615 31.823 0.097 0.000 1.075 528 V HN 0.543 nan 8.190 nan 0.000 0.442 529 D N 1.400 121.800 120.400 0.001 0.000 2.472 529 D HA 0.165 4.805 4.640 -0.000 0.000 0.237 529 D C 0.926 177.216 176.300 -0.016 0.000 1.141 529 D CA 0.352 54.347 54.000 -0.007 0.000 0.875 529 D CB 1.478 42.285 40.800 0.012 0.000 1.192 529 D HN 0.909 nan 8.370 nan 0.000 0.450 530 V N -0.893 119.003 119.914 -0.030 0.000 3.111 530 V HA 0.136 4.256 4.120 -0.000 0.000 0.381 530 V C -0.126 175.929 176.094 -0.066 0.000 1.387 530 V CA -0.298 61.973 62.300 -0.048 0.000 1.550 530 V CB -0.956 30.843 31.823 -0.040 0.000 1.305 530 V HN 0.168 nan 8.190 nan 0.000 0.494 531 D N 0.901 121.265 120.400 -0.060 0.000 2.272 531 D HA 0.758 5.398 4.640 -0.000 0.000 0.247 531 D C 1.157 177.390 176.300 -0.111 0.000 0.990 531 D CA 0.117 54.080 54.000 -0.063 0.000 0.931 531 D CB 2.079 42.868 40.800 -0.019 0.000 1.195 531 D HN 0.176 nan 8.370 nan 0.000 0.477 532 A N 1.339 124.111 122.820 -0.081 0.000 1.969 532 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 532 A C 1.369 178.929 177.584 -0.041 0.000 1.169 532 A CA 1.193 53.191 52.037 -0.065 0.000 0.635 532 A CB -0.624 18.418 19.000 0.070 0.000 0.810 532 A HN 0.622 nan 8.150 nan 0.000 0.445 533 N N -0.220 118.488 118.700 0.013 0.000 2.449 533 N HA 0.047 4.787 4.740 -0.000 0.000 0.191 533 N C 0.850 176.382 175.510 0.036 0.000 1.161 533 N CA 1.026 54.115 53.050 0.066 0.000 0.863 533 N CB -0.431 38.094 38.487 0.064 0.000 0.980 533 N HN 0.205 nan 8.380 nan 0.000 0.458 534 S N -0.063 115.612 115.700 -0.041 0.000 2.470 534 S HA 0.212 4.682 4.470 -0.000 0.000 0.225 534 S C 0.794 175.311 174.600 -0.139 0.000 1.006 534 S CA -0.316 57.882 58.200 -0.004 0.000 0.934 534 S CB 0.017 63.226 63.200 0.015 0.000 0.778 534 S HN 0.301 nan 8.310 nan 0.000 0.517 535 L N 2.411 123.332 121.223 -0.503 0.000 2.482 535 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 535 L C 0.387 177.086 176.870 -0.285 0.000 1.228 535 L CA -0.081 54.104 54.840 -1.092 0.000 0.827 535 L CB 0.163 41.252 42.059 -1.617 0.000 1.099 535 L HN 0.192 nan 8.230 nan 0.000 0.494 536 N N -0.445 118.261 118.700 0.011 0.000 2.542 536 N HA 0.109 4.848 4.740 -0.000 0.000 0.288 536 N C 0.001 175.849 175.510 0.563 0.000 1.115 536 N CA -0.277 53.021 53.050 0.414 0.000 0.924 536 N CB 1.877 40.637 38.487 0.454 0.000 1.526 536 N HN 0.452 nan 8.380 nan 0.000 0.515 537 S N 1.850 117.828 115.700 0.463 0.000 2.440 537 S HA -0.105 4.364 4.470 -0.000 0.000 0.238 537 S C 1.399 176.092 174.600 0.156 0.000 1.010 537 S CA 0.740 59.142 58.200 0.336 0.000 0.972 537 S CB -0.092 63.270 63.200 0.271 0.000 0.774 537 S HN 0.666 nan 8.310 nan 0.000 0.501 538 N N 0.541 119.315 118.700 0.124 0.000 2.416 538 N HA -0.027 4.712 4.740 -0.000 0.000 0.177 538 N C -0.561 174.985 175.510 0.060 0.000 1.036 538 N CA 0.621 53.698 53.050 0.045 0.000 0.901 538 N CB 0.256 38.720 38.487 -0.039 0.000 0.976 538 N HN 0.315 nan 8.380 nan 0.000 0.444 539 D N -0.318 120.175 120.400 0.154 0.000 2.467 539 D HA 0.329 4.969 4.640 -0.000 0.000 0.245 539 D C -0.391 176.002 176.300 0.156 0.000 1.038 539 D CA -0.504 53.545 54.000 0.081 0.000 1.038 539 D CB 2.172 42.948 40.800 -0.040 0.000 1.278 539 D HN -0.286 nan 8.370 nan 0.000 0.564 540 V N 0.504 120.425 119.914 0.012 0.000 2.630 540 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 540 V C -0.610 175.503 176.094 0.032 0.000 1.046 540 V CA -0.606 61.761 62.300 0.111 0.000 0.934 540 V CB 1.023 32.859 31.823 0.022 0.000 1.003 540 V HN 0.351 nan 8.190 nan 0.000 0.451 541 F N 1.567 121.688 119.950 0.284 0.000 2.563 541 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 541 F C -0.217 175.740 175.800 0.261 0.000 1.076 541 F CA -0.921 57.249 58.000 0.283 0.000 0.921 541 F CB 2.285 41.470 39.000 0.308 0.000 1.209 541 F HN 0.140 nan 8.300 nan 0.000 0.462 542 V N 4.321 124.479 119.914 0.406 0.000 2.378 542 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 542 V C -0.516 175.818 176.094 0.399 0.000 1.016 542 V CA -0.696 61.807 62.300 0.338 0.000 0.840 542 V CB 1.764 33.707 31.823 0.201 0.000 0.994 542 V HN 0.591 nan 8.190 nan 0.000 0.431 543 L N 5.720 127.169 121.223 0.377 0.000 2.272 543 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 543 L C 0.320 177.344 176.870 0.257 0.000 1.045 543 L CA -0.350 54.685 54.840 0.324 0.000 0.842 543 L CB 0.711 42.986 42.059 0.361 0.000 1.224 543 L HN 0.634 nan 8.230 nan 0.000 0.430 544 K N 6.051 126.592 120.400 0.234 0.000 2.276 544 K HA 0.409 4.728 4.320 -0.000 0.000 0.285 544 K C -0.882 175.790 176.600 0.119 0.000 1.062 544 K CA -0.508 55.875 56.287 0.159 0.000 0.918 544 K CB 0.771 33.380 32.500 0.183 0.000 1.055 544 K HN 0.593 nan 8.250 nan 0.000 0.477 545 L N 5.859 127.127 121.223 0.076 0.000 2.416 545 L HA 0.314 4.653 4.340 -0.000 0.000 0.262 545 L C -1.590 175.303 176.870 0.038 0.000 1.093 545 L CA -2.339 52.535 54.840 0.057 0.000 0.801 545 L CB 0.986 43.071 42.059 0.042 0.000 1.191 545 L HN 0.527 nan 8.230 nan 0.000 0.459 546 P HA -0.161 nan 4.420 nan 0.000 0.222 546 P C 0.780 178.087 177.300 0.013 0.000 1.147 546 P CA 0.817 63.931 63.100 0.024 0.000 0.790 546 P CB 0.073 31.786 31.700 0.021 0.000 0.780 547 Q N -1.068 118.737 119.800 0.007 0.000 2.373 547 Q HA 0.031 4.370 4.340 -0.000 0.000 0.206 547 Q C -0.272 175.722 176.000 -0.011 0.000 0.942 547 Q CA 0.057 55.859 55.803 -0.002 0.000 0.953 547 Q CB -0.768 27.967 28.738 -0.005 0.000 1.022 547 Q HN -0.004 nan 8.270 nan 0.000 0.502 548 N N 0.980 119.675 118.700 -0.008 0.000 2.756 548 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 548 N C -1.155 174.336 175.510 -0.032 0.000 1.062 548 N CA 1.294 54.334 53.050 -0.016 0.000 0.696 548 N CB -1.324 37.152 38.487 -0.019 0.000 0.946 548 N HN 0.766 nan 8.380 nan 0.000 0.548 549 S N -2.655 113.021 115.700 -0.040 0.000 2.776 549 S HA 0.971 5.441 4.470 -0.000 0.000 0.292 549 S C 0.273 174.816 174.600 -0.095 0.000 1.187 549 S CA 0.119 58.272 58.200 -0.078 0.000 0.834 549 S CB 2.679 65.820 63.200 -0.099 0.000 1.199 549 S HN 0.956 nan 8.310 nan 0.000 0.514 550 G N -0.608 108.073 108.800 -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 -2.539 172.125 174.900 -0.394 0.000 1.281 550 G CA -0.718 44.235 45.100 -0.245 0.000 0.877 550 G HN 0.819 nan 8.290 nan 0.000 0.494 551 Y N -0.539 119.840 120.300 0.132 0.000 2.462 551 Y HA 0.710 5.260 4.550 -0.000 0.000 0.346 551 Y C 0.364 176.347 175.900 0.139 0.000 0.976 551 Y CA -0.794 57.380 58.100 0.123 0.000 1.044 551 Y CB 2.219 40.789 38.460 0.184 0.000 1.230 551 Y HN 0.396 nan 8.280 nan 0.000 0.455 552 I N 2.473 123.176 120.570 0.222 0.000 2.307 552 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 552 I C -1.094 175.119 176.117 0.161 0.000 1.021 552 I CA -0.363 61.049 61.300 0.187 0.000 1.224 552 I CB 0.746 38.800 38.000 0.090 0.000 1.376 552 I HN 0.639 nan 8.210 nan 0.000 0.470 553 W N 8.267 129.570 121.300 0.005 0.000 2.283 553 W HA 0.512 5.172 4.660 -0.000 0.000 0.317 553 W C -1.008 175.501 176.519 -0.017 0.000 1.042 553 W CA -0.620 56.632 57.345 -0.154 0.000 1.348 553 W CB 0.968 30.262 29.460 -0.276 0.000 1.216 553 W HN 0.115 nan 8.180 nan 0.000 0.404 554 V N 7.945 127.581 119.914 -0.464 0.000 2.408 554 V HA 0.398 4.518 4.120 -0.000 0.000 0.267 554 V C 1.148 176.747 176.094 -0.825 0.000 1.047 554 V CA -0.416 61.622 62.300 -0.437 0.000 0.937 554 V CB 0.137 31.796 31.823 -0.274 0.000 0.999 554 V HN 0.709 nan 8.190 nan 0.000 0.472 555 G N 3.688 112.086 108.800 -0.670 0.000 2.594 555 G HA2 0.158 4.118 3.960 -0.000 0.000 0.243 555 G HA3 0.158 4.118 3.960 -0.000 0.000 0.243 555 G C 0.738 175.454 174.900 -0.306 0.000 1.229 555 G CA -0.418 44.322 45.100 -0.601 0.000 0.843 555 G HN 0.741 nan 8.290 nan 0.000 0.578 556 K N 0.619 120.908 120.400 -0.185 0.000 2.148 556 K HA -0.054 4.265 4.320 -0.000 0.000 0.204 556 K C 1.900 178.469 176.600 -0.051 0.000 1.050 556 K CA 1.112 57.342 56.287 -0.095 0.000 0.942 556 K CB 0.132 32.619 32.500 -0.022 0.000 0.724 556 K HN 0.465 nan 8.250 nan 0.000 0.446 557 G N 0.303 109.087 108.800 -0.026 0.000 4.098 557 G HA2 0.384 4.344 3.960 -0.000 0.000 0.300 557 G HA3 0.384 4.344 3.960 -0.000 0.000 0.300 557 G C -0.437 174.454 174.900 -0.014 0.000 1.187 557 G CA -0.294 44.803 45.100 -0.005 0.000 0.964 557 G HN 0.177 nan 8.290 nan 0.000 0.559 558 A N 0.783 123.579 122.820 -0.040 0.000 2.306 558 A HA 0.735 5.055 4.320 -0.000 0.000 0.314 558 A C 0.758 178.318 177.584 -0.040 0.000 1.164 558 A CA -0.269 51.744 52.037 -0.039 0.000 0.822 558 A CB 0.762 19.727 19.000 -0.058 0.000 1.130 558 A HN 0.720 nan 8.150 nan 0.000 0.496 559 S N 1.155 116.835 115.700 -0.034 0.000 2.617 559 S HA 0.236 4.705 4.470 -0.000 0.000 0.269 559 S C 0.873 175.449 174.600 -0.040 0.000 1.292 559 S CA -0.071 58.108 58.200 -0.034 0.000 1.010 559 S CB 1.090 64.271 63.200 -0.033 0.000 0.944 559 S HN 0.765 nan 8.310 nan 0.000 0.536 560 Q N 0.864 120.642 119.800 -0.037 0.000 2.124 560 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 560 Q C 1.536 177.513 176.000 -0.038 0.000 0.977 560 Q CA 2.035 57.816 55.803 -0.037 0.000 0.850 560 Q CB -0.620 28.098 28.738 -0.033 0.000 0.901 560 Q HN 0.875 nan 8.270 nan 0.000 0.429 561 E N 0.234 120.409 120.200 -0.041 0.000 2.153 561 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 561 E C 1.818 178.388 176.600 -0.051 0.000 0.988 561 E CA 1.396 57.768 56.400 -0.048 0.000 0.811 561 E CB -0.067 29.602 29.700 -0.052 0.000 0.746 561 E HN 0.521 nan 8.360 nan 0.000 0.466 562 E N 0.352 120.522 120.200 -0.049 0.000 2.152 562 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 562 E C 1.892 178.467 176.600 -0.041 0.000 0.983 562 E CA 0.707 57.076 56.400 -0.052 0.000 0.818 562 E CB 0.046 29.715 29.700 -0.052 0.000 0.758 562 E HN 0.273 nan 8.360 nan 0.000 0.467 563 E N 0.814 120.992 120.200 -0.036 0.000 2.106 563 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 563 E C 1.798 178.388 176.600 -0.017 0.000 0.984 563 E CA 0.869 57.254 56.400 -0.026 0.000 0.806 563 E CB 0.212 29.892 29.700 -0.033 0.000 0.750 563 E HN 0.039 nan 8.360 nan 0.000 0.458 564 K N -0.526 119.860 120.400 -0.023 0.000 2.057 564 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 564 K C 2.098 178.700 176.600 0.002 0.000 1.049 564 K CA 1.087 57.366 56.287 -0.013 0.000 0.931 564 K CB -0.245 32.237 32.500 -0.029 0.000 0.714 564 K HN 0.176 nan 8.250 nan 0.000 0.440 565 G N 1.042 109.828 108.800 -0.024 0.000 2.446 565 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 565 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 565 G C 1.590 176.502 174.900 0.021 0.000 1.168 565 G CA 1.089 46.178 45.100 -0.018 0.000 0.771 565 G HN 0.375 nan 8.290 nan 0.000 0.551 566 A N 1.114 123.934 122.820 0.001 0.000 1.873 566 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 566 A C 2.163 179.750 177.584 0.004 0.000 1.193 566 A CA 2.140 54.181 52.037 0.006 0.000 0.629 566 A CB -0.587 18.426 19.000 0.021 0.000 0.826 566 A HN 0.465 nan 8.150 nan 0.000 0.447 567 E N -2.074 118.134 120.200 0.014 0.000 2.204 567 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 567 E C 1.760 178.364 176.600 0.007 0.000 0.990 567 E CA 1.345 57.748 56.400 0.005 0.000 0.821 567 E CB -0.265 29.440 29.700 0.009 0.000 0.750 567 E HN 0.818 nan 8.360 nan 0.000 0.477 568 Y N 0.786 121.035 120.300 -0.086 0.000 2.184 568 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 568 Y C 2.053 177.874 175.900 -0.131 0.000 1.129 568 Y CA 1.171 59.212 58.100 -0.099 0.000 1.144 568 Y CB -0.083 38.316 38.460 -0.101 0.000 0.995 568 Y HN -0.136 nan 8.280 nan 0.000 0.513 569 V N 0.480 120.321 119.914 -0.121 0.000 2.343 569 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 569 V C 2.689 178.600 176.094 -0.305 0.000 1.051 569 V CA 1.647 63.772 62.300 -0.290 0.000 1.036 569 V CB -2.057 29.541 31.823 -0.376 0.000 0.654 569 V HN 0.488 nan 8.190 nan 0.000 0.451 570 A N 1.706 124.406 122.820 -0.200 0.000 1.903 570 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 570 A C 2.565 180.046 177.584 -0.171 0.000 1.191 570 A CA 3.084 55.032 52.037 -0.148 0.000 0.638 570 A CB -1.056 17.893 19.000 -0.085 0.000 0.823 570 A HN 0.786 nan 8.150 nan 0.000 0.451 571 S N -0.804 114.764 115.700 -0.219 0.000 2.428 571 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 571 S C 1.664 176.105 174.600 -0.264 0.000 1.014 571 S CA 1.232 59.296 58.200 -0.227 0.000 0.957 571 S CB -0.664 62.389 63.200 -0.244 0.000 0.784 571 S HN 0.267 nan 8.310 nan 0.000 0.499 572 V N 1.851 121.553 119.914 -0.354 0.000 2.453 572 V HA 0.048 4.168 4.120 -0.000 0.000 0.247 572 V C 2.173 178.163 176.094 -0.173 0.000 1.048 572 V CA 1.317 63.442 62.300 -0.291 0.000 1.049 572 V CB -0.755 30.870 31.823 -0.328 0.000 0.672 572 V HN 0.470 nan 8.190 nan 0.000 0.457 573 L N -0.754 120.365 121.223 -0.173 0.000 2.599 573 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 573 L C 0.852 177.671 176.870 -0.084 0.000 1.141 573 L CA 0.227 55.001 54.840 -0.110 0.000 0.877 573 L CB -0.578 41.412 42.059 -0.114 0.000 1.009 573 L HN 0.257 nan 8.230 nan 0.000 0.447 574 K N -0.146 120.193 120.400 -0.102 0.000 3.419 574 K HA -0.226 4.093 4.320 -0.000 0.000 0.272 574 K C -0.467 176.095 176.600 -0.063 0.000 0.973 574 K CA 0.246 56.485 56.287 -0.080 0.000 0.749 574 K CB -1.587 30.875 32.500 -0.064 0.000 1.403 574 K HN 0.365 nan 8.250 nan 0.000 0.456 575 C N 1.238 120.496 119.300 -0.070 0.000 2.345 575 C HA 0.392 4.852 4.460 -0.000 0.000 0.323 575 C C 0.106 175.062 174.990 -0.058 0.000 1.276 575 C CA -1.011 57.975 59.018 -0.054 0.000 1.543 575 C CB 0.716 28.431 27.740 -0.042 0.000 2.211 575 C HN 0.505 nan 8.230 nan 0.000 0.493 576 K N 4.436 124.801 120.400 -0.058 0.000 2.250 576 K HA 0.353 4.672 4.320 -0.000 0.000 0.285 576 K C 0.382 176.933 176.600 -0.080 0.000 1.097 576 K CA 0.124 56.373 56.287 -0.063 0.000 0.913 576 K CB 0.428 32.892 32.500 -0.060 0.000 1.179 576 K HN 0.886 nan 8.250 nan 0.000 0.462 577 T N 1.497 116.011 114.554 -0.068 0.000 2.902 577 T HA 0.436 4.786 4.350 -0.000 0.000 0.283 577 T C -0.412 174.244 174.700 -0.072 0.000 1.009 577 T CA -1.027 61.030 62.100 -0.071 0.000 1.051 577 T CB 1.297 70.150 68.868 -0.024 0.000 0.999 577 T HN 0.399 nan 8.240 nan 0.000 0.474 578 L N 1.950 123.117 121.223 -0.094 0.000 2.322 578 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 578 L C 0.169 177.060 176.870 0.035 0.000 1.014 578 L CA -0.860 53.955 54.840 -0.041 0.000 0.815 578 L CB 1.564 43.583 42.059 -0.066 0.000 1.247 578 L HN 0.775 nan 8.230 nan 0.000 0.421 579 R N 6.035 126.546 120.500 0.018 0.000 2.229 579 R HA 0.608 4.948 4.340 -0.000 0.000 0.328 579 R C -1.098 175.191 176.300 -0.019 0.000 1.009 579 R CA -0.469 55.634 56.100 0.004 0.000 0.864 579 R CB 0.491 30.779 30.300 -0.020 0.000 1.085 579 R HN 0.772 nan 8.270 nan 0.000 0.453 580 I N -0.034 120.498 120.570 -0.064 0.000 2.785 580 I HA 0.494 4.663 4.170 -0.000 0.000 0.302 580 I C -1.006 174.946 176.117 -0.275 0.000 1.069 580 I CA -1.186 60.026 61.300 -0.147 0.000 1.045 580 I CB 2.305 40.183 38.000 -0.205 0.000 1.236 580 I HN 0.503 nan 8.210 nan 0.000 0.429 581 Q N 2.316 121.954 119.800 -0.271 0.000 2.257 581 Q HA 0.295 4.635 4.340 -0.000 0.000 0.262 581 Q C -0.669 175.095 176.000 -0.394 0.000 0.997 581 Q CA -0.772 54.814 55.803 -0.361 0.000 0.873 581 Q CB 1.937 30.549 28.738 -0.210 0.000 1.312 581 Q HN 0.731 nan 8.270 nan 0.000 0.450 582 E N 1.005 120.860 120.200 -0.575 0.000 2.480 582 E HA 0.085 4.435 4.350 -0.000 0.000 0.258 582 E C 0.393 177.011 176.600 0.029 0.000 0.984 582 E CA 1.244 57.498 56.400 -0.243 0.000 0.930 582 E CB -0.100 29.416 29.700 -0.307 0.000 0.936 582 E HN 0.813 nan 8.360 nan 0.000 0.466 583 G N 4.485 113.415 108.800 0.217 0.000 2.258 583 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 583 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 583 G C 0.681 175.669 174.900 0.146 0.000 1.006 583 G CA 0.296 45.511 45.100 0.191 0.000 0.620 583 G HN 0.577 nan 8.290 nan 0.000 0.511 584 E N 1.205 121.451 120.200 0.077 0.000 2.585 584 E HA 0.403 4.753 4.350 -0.000 0.000 0.206 584 E C 0.072 176.680 176.600 0.013 0.000 1.007 584 E CA -0.124 56.299 56.400 0.040 0.000 1.028 584 E CB 0.348 30.041 29.700 -0.012 0.000 1.087 584 E HN 0.650 nan 8.360 nan 0.000 0.455 585 E N 2.080 122.311 120.200 0.052 0.000 2.376 585 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 585 E C -1.952 174.642 176.600 -0.009 0.000 1.009 585 E CA -1.358 54.979 56.400 -0.105 0.000 0.902 585 E CB 0.156 29.711 29.700 -0.242 0.000 0.972 585 E HN 0.097 nan 8.360 nan 0.000 0.439 586 P HA 0.032 nan 4.420 nan 0.000 0.275 586 P C 0.082 177.413 177.300 0.051 0.000 1.266 586 P CA -0.240 62.873 63.100 0.022 0.000 0.793 586 P CB 0.866 32.585 31.700 0.031 0.000 1.074 587 E N -0.415 119.862 120.200 0.128 0.000 2.371 587 E HA -0.120 4.229 4.350 -0.000 0.000 0.194 587 E C 1.755 178.441 176.600 0.145 0.000 1.012 587 E CA 0.805 57.331 56.400 0.210 0.000 0.860 587 E CB -0.262 29.548 29.700 0.185 0.000 0.811 587 E HN 0.542 nan 8.360 nan 0.000 0.502 588 E N -1.073 119.179 120.200 0.086 0.000 2.285 588 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 588 E C 1.516 178.095 176.600 -0.034 0.000 0.997 588 E CA 0.307 56.757 56.400 0.083 0.000 0.845 588 E CB -0.162 29.639 29.700 0.167 0.000 0.782 588 E HN 0.389 nan 8.360 nan 0.000 0.491 589 F N -0.346 119.321 119.950 -0.471 0.000 2.134 589 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 589 F C 1.333 176.821 175.800 -0.520 0.000 1.097 589 F CA 1.625 59.111 58.000 -0.858 0.000 1.264 589 F CB -0.134 38.131 39.000 -1.224 0.000 1.001 589 F HN 0.089 nan 8.300 nan 0.000 0.479 590 W N 0.393 121.564 121.300 -0.215 0.000 2.418 590 W HA -0.093 4.567 4.660 -0.000 0.000 0.292 590 W C 2.106 178.500 176.519 -0.209 0.000 1.213 590 W CA 0.762 57.956 57.345 -0.251 0.000 1.283 590 W CB -0.737 28.676 29.460 -0.078 0.000 1.119 590 W HN -0.047 nan 8.180 nan 0.000 0.542 591 N N 0.017 118.765 118.700 0.080 0.000 2.223 591 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 591 N C 1.608 177.108 175.510 -0.017 0.000 1.016 591 N CA 1.885 54.959 53.050 0.040 0.000 0.863 591 N CB -0.508 38.013 38.487 0.057 0.000 0.983 591 N HN -0.086 nan 8.380 nan 0.000 0.429 592 S N -0.124 115.530 115.700 -0.077 0.000 2.461 592 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 592 S C 1.517 176.034 174.600 -0.139 0.000 1.005 592 S CA 0.435 58.590 58.200 -0.075 0.000 0.942 592 S CB 0.055 63.242 63.200 -0.021 0.000 0.776 592 S HN 0.265 nan 8.310 nan 0.000 0.514 593 L N 0.881 121.961 121.223 -0.237 0.000 2.591 593 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 593 L C 1.359 178.171 176.870 -0.097 0.000 1.133 593 L CA 0.176 54.886 54.840 -0.217 0.000 0.880 593 L CB -0.446 41.401 42.059 -0.353 0.000 1.033 593 L HN 0.450 nan 8.230 nan 0.000 0.450 594 G N 0.393 109.160 108.800 -0.056 0.000 2.248 594 G HA2 0.010 3.970 3.960 -0.000 0.000 0.263 594 G HA3 0.010 3.970 3.960 -0.000 0.000 0.263 594 G C 0.460 175.354 174.900 -0.010 0.000 1.082 594 G CA 0.039 45.125 45.100 -0.023 0.000 0.863 594 G HN 0.814 nan 8.290 nan 0.000 0.495 595 G N -1.323 107.486 108.800 0.015 0.000 2.674 595 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 595 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 595 G C -0.372 174.524 174.900 -0.005 0.000 1.195 595 G CA 0.123 45.228 45.100 0.008 0.000 0.776 595 G HN 1.061 nan 8.290 nan 0.000 0.654 596 K N 1.100 121.408 120.400 -0.155 0.000 2.312 596 K HA 0.499 4.819 4.320 -0.000 0.000 0.287 596 K C 0.426 176.826 176.600 -0.334 0.000 1.062 596 K CA -0.144 55.839 56.287 -0.507 0.000 0.934 596 K CB 0.315 32.133 32.500 -1.137 0.000 1.027 596 K HN 0.532 nan 8.250 nan 0.000 0.478 597 K N 2.174 122.432 120.400 -0.237 0.000 2.261 597 K HA 0.292 4.611 4.320 -0.000 0.000 0.242 597 K C -1.129 175.403 176.600 -0.114 0.000 1.083 597 K CA -1.076 55.130 56.287 -0.134 0.000 0.880 597 K CB 0.851 33.321 32.500 -0.050 0.000 1.353 597 K HN 0.494 nan 8.250 nan 0.000 0.486 598 D N 1.446 121.786 120.400 -0.099 0.000 2.277 598 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 598 D C -0.682 175.583 176.300 -0.059 0.000 1.134 598 D CA 0.151 54.056 54.000 -0.157 0.000 0.863 598 D CB 0.504 41.218 40.800 -0.143 0.000 1.143 598 D HN 0.291 nan 8.370 nan 0.000 0.458 599 Y N -0.621 119.662 120.300 -0.028 0.000 2.654 599 Y HA 0.480 5.030 4.550 -0.000 0.000 0.328 599 Y C 0.371 176.270 175.900 -0.002 0.000 1.174 599 Y CA -1.359 56.723 58.100 -0.031 0.000 1.293 599 Y CB 0.158 38.573 38.460 -0.075 0.000 1.464 599 Y HN 0.078 nan 8.280 nan 0.000 0.559 600 Q N 0.973 120.920 119.800 0.244 0.000 2.262 600 Q HA 0.383 4.723 4.340 -0.000 0.000 0.272 600 Q C -0.608 175.493 176.000 0.169 0.000 1.076 600 Q CA 0.511 56.390 55.803 0.127 0.000 0.905 600 Q CB 0.533 29.319 28.738 0.080 0.000 1.182 600 Q HN 0.710 nan 8.270 nan 0.000 0.390 601 T N 0.969 115.553 114.554 0.049 0.000 2.977 601 T HA 0.544 4.893 4.350 -0.000 0.000 0.345 601 T C -1.759 172.958 174.700 0.029 0.000 1.562 601 T CA -0.340 61.790 62.100 0.050 0.000 1.090 601 T CB 1.268 70.161 68.868 0.042 0.000 1.383 601 T HN 0.641 nan 8.240 nan 0.000 0.484 602 S N 3.530 119.257 115.700 0.045 0.000 2.578 602 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 602 S C -2.670 171.995 174.600 0.107 0.000 1.145 602 S CA -0.936 57.321 58.200 0.096 0.000 0.835 602 S CB 1.385 64.687 63.200 0.171 0.000 1.104 602 S HN 0.421 nan 8.310 nan 0.000 0.458 603 P HA -0.128 nan 4.420 nan 0.000 0.218 603 P C 1.412 178.803 177.300 0.152 0.000 1.154 603 P CA 1.075 64.247 63.100 0.120 0.000 0.872 603 P CB 0.051 31.822 31.700 0.117 0.000 0.790 604 L N -2.248 119.108 121.223 0.222 0.000 2.341 604 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 604 L C 2.228 179.241 176.870 0.238 0.000 1.115 604 L CA 1.112 56.129 54.840 0.296 0.000 0.820 604 L CB -0.876 41.461 42.059 0.464 0.000 0.944 604 L HN -0.134 nan 8.230 nan 0.000 0.452 605 L N -0.908 120.368 121.223 0.088 0.000 2.044 605 L HA -0.174 4.165 4.340 -0.000 0.000 0.205 605 L C 2.210 179.078 176.870 -0.003 0.000 1.075 605 L CA 1.232 55.999 54.840 -0.122 0.000 0.747 605 L CB -0.373 41.522 42.059 -0.273 0.000 0.903 605 L HN 0.239 nan 8.230 nan 0.000 0.435 606 E N -1.324 118.905 120.200 0.049 0.000 2.333 606 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 606 E C 0.786 177.420 176.600 0.056 0.000 1.007 606 E CA 0.685 57.123 56.400 0.063 0.000 0.845 606 E CB -0.052 29.694 29.700 0.076 0.000 0.766 606 E HN 0.208 nan 8.360 nan 0.000 0.507 607 T N -0.402 114.197 114.554 0.076 0.000 2.767 607 T HA 0.050 4.400 4.350 -0.000 0.000 0.284 607 T C 0.536 175.280 174.700 0.072 0.000 0.973 607 T CA -0.596 61.548 62.100 0.073 0.000 0.996 607 T CB 1.587 70.511 68.868 0.093 0.000 0.927 607 T HN 0.024 nan 8.240 nan 0.000 0.456 608 Q N 3.856 123.684 119.800 0.046 0.000 2.561 608 Q HA 0.116 4.456 4.340 -0.000 0.000 0.217 608 Q C 0.862 176.892 176.000 0.049 0.000 0.980 608 Q CA 0.219 56.045 55.803 0.038 0.000 0.927 608 Q CB -0.295 28.451 28.738 0.013 0.000 0.980 608 Q HN 0.883 nan 8.270 nan 0.000 0.525 609 A N 1.577 124.436 122.820 0.066 0.000 2.586 609 A HA -0.104 4.216 4.320 -0.000 0.000 0.231 609 A C 0.641 178.264 177.584 0.064 0.000 1.055 609 A CA 0.879 52.953 52.037 0.061 0.000 0.756 609 A CB 0.050 19.099 19.000 0.081 0.000 0.988 609 A HN 0.665 nan 8.150 nan 0.000 0.509 610 E N 0.573 120.786 120.200 0.022 0.000 2.641 610 E HA 0.012 4.361 4.350 -0.000 0.000 0.224 610 E C -0.530 176.035 176.600 -0.058 0.000 0.951 610 E CA 0.068 56.468 56.400 0.001 0.000 1.102 610 E CB 0.077 29.768 29.700 -0.014 0.000 1.091 610 E HN 0.658 nan 8.360 nan 0.000 0.507 611 D N 1.402 121.756 120.400 -0.077 0.000 2.104 611 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 611 D C 0.379 176.472 176.300 -0.345 0.000 0.994 611 D CA 1.269 55.163 54.000 -0.177 0.000 0.830 611 D CB -0.115 40.604 40.800 -0.135 0.000 0.959 611 D HN 0.302 nan 8.370 nan 0.000 0.452 612 H N 0.858 119.738 119.070 -0.316 0.000 2.530 612 H HA 0.233 4.789 4.556 -0.000 0.000 0.246 612 H C -2.097 173.124 175.328 -0.179 0.000 1.346 612 H CA -1.415 54.389 56.048 -0.406 0.000 1.424 612 H CB 1.142 30.320 29.762 -0.974 0.000 1.445 612 H HN 0.085 nan 8.280 nan 0.000 0.511 613 P HA 0.110 nan 4.420 nan 0.000 0.272 613 P C -2.640 174.648 177.300 -0.021 0.000 1.223 613 P CA -1.382 61.715 63.100 -0.006 0.000 0.784 613 P CB 0.436 32.121 31.700 -0.024 0.000 0.923 614 P HA 0.134 nan 4.420 nan 0.000 0.265 614 P C -0.408 176.914 177.300 0.036 0.000 1.193 614 P CA 0.427 63.443 63.100 -0.140 0.000 0.765 614 P CB 0.616 32.222 31.700 -0.157 0.000 0.823 615 R N 1.985 122.455 120.500 -0.050 0.000 2.561 615 R HA 0.586 4.926 4.340 -0.000 0.000 0.297 615 R C -0.736 175.352 176.300 -0.353 0.000 0.969 615 R CA -1.061 54.945 56.100 -0.156 0.000 0.879 615 R CB 1.627 31.856 30.300 -0.119 0.000 1.178 615 R HN 0.352 nan 8.270 nan 0.000 0.445 616 L N 3.362 124.212 121.223 -0.622 0.000 2.322 616 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 616 L C -1.575 174.976 176.870 -0.532 0.000 1.014 616 L CA -0.469 54.016 54.840 -0.591 0.000 0.815 616 L CB 1.003 42.456 42.059 -1.010 0.000 1.247 616 L HN 0.484 nan 8.230 nan 0.000 0.421 617 Y N 2.311 122.601 120.300 -0.017 0.000 2.485 617 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 617 Y C 0.649 176.572 175.900 0.038 0.000 0.998 617 Y CA -0.879 57.242 58.100 0.034 0.000 1.059 617 Y CB 2.197 40.714 38.460 0.096 0.000 1.234 617 Y HN 0.669 nan 8.280 nan 0.000 0.461 618 G N 1.291 110.191 108.800 0.167 0.000 2.377 618 G HA2 0.469 4.429 3.960 -0.000 0.000 0.316 618 G HA3 0.469 4.429 3.960 -0.000 0.000 0.316 618 G C -1.240 173.688 174.900 0.047 0.000 1.115 618 G CA -0.442 44.723 45.100 0.109 0.000 0.952 618 G HN 0.763 nan 8.290 nan 0.000 0.441 619 C N 2.145 121.475 119.300 0.051 0.000 2.264 619 C HA 0.809 5.269 4.460 -0.000 0.000 0.324 619 C C 0.643 175.614 174.990 -0.032 0.000 1.267 619 C CA -0.810 58.150 59.018 -0.096 0.000 1.618 619 C CB -0.148 27.637 27.740 0.075 0.000 2.278 619 C HN 0.712 nan 8.230 nan 0.000 0.499 620 S N 1.548 117.140 115.700 -0.179 0.000 2.618 620 S HA 0.602 5.072 4.470 -0.000 0.000 0.277 620 S C -0.168 174.422 174.600 -0.017 0.000 1.138 620 S CA -0.618 57.570 58.200 -0.020 0.000 0.844 620 S CB 1.079 64.277 63.200 -0.004 0.000 1.127 620 S HN 0.924 nan 8.310 nan 0.000 0.474 621 N N 0.493 119.249 118.700 0.093 0.000 2.305 621 N HA 0.172 4.912 4.740 -0.000 0.000 0.248 621 N C 0.773 176.321 175.510 0.064 0.000 1.290 621 N CA -0.480 52.634 53.050 0.107 0.000 0.873 621 N CB 0.097 38.703 38.487 0.199 0.000 1.261 621 N HN 0.587 nan 8.380 nan 0.000 0.504 622 K N 0.123 120.549 120.400 0.043 0.000 2.362 622 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 622 K C 1.002 177.618 176.600 0.027 0.000 1.046 622 K CA 1.648 57.956 56.287 0.034 0.000 0.952 622 K CB -0.225 32.294 32.500 0.031 0.000 0.753 622 K HN 0.223 nan 8.250 nan 0.000 0.466 623 T N -3.806 110.761 114.554 0.022 0.000 3.122 623 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 623 T C 1.316 176.030 174.700 0.024 0.000 1.067 623 T CA -0.035 62.075 62.100 0.018 0.000 0.966 623 T CB 0.539 69.411 68.868 0.007 0.000 1.002 623 T HN 0.484 nan 8.240 nan 0.000 0.542 624 G N 1.942 110.763 108.800 0.034 0.000 3.922 624 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.208 624 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.208 624 G C 0.162 175.096 174.900 0.056 0.000 1.491 624 G CA -0.547 44.576 45.100 0.039 0.000 1.017 624 G HN 0.566 nan 8.290 nan 0.000 0.603 625 R N 0.597 121.129 120.500 0.052 0.000 2.641 625 R HA 0.498 4.838 4.340 -0.000 0.000 0.269 625 R C -0.411 175.954 176.300 0.108 0.000 1.074 625 R CA -0.824 55.321 56.100 0.075 0.000 1.133 625 R CB 0.085 30.415 30.300 0.049 0.000 1.029 625 R HN 0.359 nan 8.270 nan 0.000 0.488 626 F N 3.524 123.470 119.950 -0.006 0.000 2.413 626 F HA 0.225 4.751 4.527 -0.000 0.000 0.359 626 F C -0.155 175.639 175.800 -0.011 0.000 1.122 626 F CA -0.603 57.392 58.000 -0.009 0.000 1.160 626 F CB 0.501 39.489 39.000 -0.019 0.000 1.146 626 F HN 0.139 nan 8.300 nan 0.000 0.514 627 V N 6.067 125.652 119.914 -0.549 0.000 2.540 627 V HA 0.580 4.699 4.120 -0.000 0.000 0.302 627 V C -0.437 175.313 176.094 -0.574 0.000 1.035 627 V CA -0.937 61.100 62.300 -0.438 0.000 0.873 627 V CB 1.488 33.202 31.823 -0.182 0.000 0.992 627 V HN 0.660 nan 8.190 nan 0.000 0.428 628 I N 5.041 125.350 120.570 -0.436 0.000 2.321 628 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 628 I C 0.141 176.228 176.117 -0.051 0.000 0.998 628 I CA -0.162 60.978 61.300 -0.266 0.000 1.227 628 I CB 1.420 39.261 38.000 -0.265 0.000 1.368 628 I HN 0.981 nan 8.210 nan 0.000 0.466 629 E N 5.548 125.774 120.200 0.044 0.000 2.266 629 E HA 0.430 4.779 4.350 -0.000 0.000 0.268 629 E C -1.111 175.608 176.600 0.200 0.000 0.879 629 E CA -0.944 55.529 56.400 0.121 0.000 0.762 629 E CB 2.139 31.867 29.700 0.046 0.000 1.199 629 E HN 0.491 nan 8.360 nan 0.000 0.422 630 E N 3.022 123.335 120.200 0.188 0.000 2.354 630 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 630 E C -0.219 176.344 176.600 -0.062 0.000 1.036 630 E CA -0.734 55.644 56.400 -0.038 0.000 0.876 630 E CB 0.730 30.365 29.700 -0.108 0.000 1.009 630 E HN 0.448 nan 8.360 nan 0.000 0.416 631 I N 6.611 127.103 120.570 -0.131 0.000 2.452 631 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 631 I C -1.893 174.214 176.117 -0.017 0.000 1.079 631 I CA -2.172 59.099 61.300 -0.048 0.000 1.387 631 I CB 0.031 38.004 38.000 -0.045 0.000 1.404 631 I HN 0.382 nan 8.210 nan 0.000 0.522 632 P HA 0.441 nan 4.420 nan 0.000 0.282 632 P C 0.281 177.608 177.300 0.046 0.000 1.249 632 P CA 0.257 63.370 63.100 0.022 0.000 0.806 632 P CB 1.434 33.146 31.700 0.020 0.000 0.984 633 G N 2.226 111.046 108.800 0.033 0.000 2.553 633 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.242 633 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.242 633 G C -0.689 174.221 174.900 0.016 0.000 1.277 633 G CA -0.575 44.537 45.100 0.019 0.000 0.910 633 G HN 0.694 nan 8.290 nan 0.000 0.576 634 E N 0.544 120.722 120.200 -0.036 0.000 2.384 634 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 634 E C 0.020 176.593 176.600 -0.045 0.000 1.012 634 E CA 0.417 56.738 56.400 -0.132 0.000 0.901 634 E CB 0.594 30.216 29.700 -0.130 0.000 0.967 634 E HN 0.685 nan 8.360 nan 0.000 0.435 635 F N -0.677 119.253 119.950 -0.032 0.000 2.507 635 F HA 0.715 5.242 4.527 -0.000 0.000 0.327 635 F C 0.040 175.886 175.800 0.076 0.000 1.068 635 F CA -0.900 57.102 58.000 0.003 0.000 0.965 635 F CB 1.394 40.379 39.000 -0.024 0.000 1.192 635 F HN 0.359 nan 8.300 nan 0.000 0.476 636 T N -1.945 112.853 114.554 0.406 0.000 2.716 636 T HA 0.257 4.607 4.350 -0.000 0.000 0.286 636 T C 0.556 175.533 174.700 0.462 0.000 1.052 636 T CA -0.660 61.699 62.100 0.431 0.000 1.024 636 T CB 1.613 70.587 68.868 0.176 0.000 1.349 636 T HN 0.828 nan 8.240 nan 0.000 0.525 637 Q N -0.022 119.926 119.800 0.247 0.000 2.112 637 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 637 Q C 0.960 176.937 176.000 -0.038 0.000 0.987 637 Q CA 2.252 57.999 55.803 -0.095 0.000 0.858 637 Q CB -0.324 28.165 28.738 -0.415 0.000 0.905 637 Q HN 0.636 nan 8.270 nan 0.000 0.420 638 D N 0.200 120.599 120.400 -0.003 0.000 2.371 638 D HA -0.091 4.549 4.640 -0.000 0.000 0.221 638 D C 0.762 177.096 176.300 0.057 0.000 0.986 638 D CA 0.575 54.588 54.000 0.020 0.000 0.899 638 D CB -0.080 40.710 40.800 -0.017 0.000 0.902 638 D HN 0.274 nan 8.370 nan 0.000 0.530 639 D N -0.076 120.378 120.400 0.089 0.000 2.317 639 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 639 D C 0.580 176.908 176.300 0.046 0.000 0.966 639 D CA 0.149 54.204 54.000 0.092 0.000 0.876 639 D CB 0.260 41.152 40.800 0.154 0.000 0.927 639 D HN 0.259 nan 8.370 nan 0.000 0.519 640 L N 1.623 122.832 121.223 -0.024 0.000 2.515 640 L HA 0.167 4.507 4.340 -0.000 0.000 0.281 640 L C 0.585 177.438 176.870 -0.029 0.000 1.131 640 L CA -0.585 54.123 54.840 -0.220 0.000 0.905 640 L CB 0.391 42.008 42.059 -0.735 0.000 1.246 640 L HN -0.147 nan 8.230 nan 0.000 0.463 641 A N 3.128 126.006 122.820 0.096 0.000 2.473 641 A HA 0.016 4.336 4.320 -0.000 0.000 0.282 641 A C 1.377 179.123 177.584 0.270 0.000 1.163 641 A CA -0.215 51.920 52.037 0.163 0.000 0.827 641 A CB -0.075 19.009 19.000 0.141 0.000 1.098 641 A HN 0.902 nan 8.150 nan 0.000 0.515 642 E N 1.930 122.259 120.200 0.214 0.000 2.284 642 E HA -0.241 4.108 4.350 -0.000 0.000 0.200 642 E C 0.635 177.294 176.600 0.098 0.000 1.008 642 E CA 1.709 58.212 56.400 0.171 0.000 0.829 642 E CB 0.178 29.938 29.700 0.100 0.000 0.744 642 E HN 0.870 nan 8.360 nan 0.000 0.491 643 D N -0.811 119.651 120.400 0.105 0.000 2.462 643 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 643 D C -0.083 176.263 176.300 0.076 0.000 1.173 643 D CA -0.123 53.913 54.000 0.061 0.000 0.831 643 D CB 0.269 41.099 40.800 0.050 0.000 1.001 643 D HN -0.035 nan 8.370 nan 0.000 0.499 644 D N -0.537 119.939 120.400 0.128 0.000 2.837 644 D HA 0.373 5.013 4.640 -0.000 0.000 0.294 644 D C -0.638 175.773 176.300 0.186 0.000 1.158 644 D CA -0.643 53.441 54.000 0.139 0.000 1.073 644 D CB 2.204 43.087 40.800 0.137 0.000 1.419 644 D HN -0.224 nan 8.370 nan 0.000 0.584 645 V N 1.364 121.400 119.914 0.204 0.000 2.513 645 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 645 V C -0.340 175.934 176.094 0.301 0.000 1.035 645 V CA -0.603 61.842 62.300 0.242 0.000 0.889 645 V CB 1.635 33.574 31.823 0.193 0.000 0.988 645 V HN 0.367 nan 8.190 nan 0.000 0.440 646 M N 5.311 125.159 119.600 0.412 0.000 2.311 646 M HA 0.526 5.006 4.480 -0.000 0.000 0.325 646 M C -0.853 175.659 176.300 0.353 0.000 1.061 646 M CA -0.500 55.019 55.300 0.365 0.000 0.957 646 M CB 1.640 34.459 32.600 0.364 0.000 1.646 646 M HN 0.395 nan 8.290 nan 0.000 0.434 647 L N 4.280 125.694 121.223 0.320 0.000 2.272 647 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 647 L C -0.981 176.115 176.870 0.377 0.000 1.032 647 L CA -0.807 54.240 54.840 0.345 0.000 0.810 647 L CB 1.317 43.565 42.059 0.314 0.000 1.205 647 L HN 0.516 nan 8.230 nan 0.000 0.422 648 L N 4.501 125.958 121.223 0.390 0.000 2.301 648 L HA 0.335 4.675 4.340 -0.000 0.000 0.278 648 L C -0.443 176.602 176.870 0.292 0.000 1.022 648 L CA -0.265 54.757 54.840 0.302 0.000 0.854 648 L CB 1.184 43.490 42.059 0.411 0.000 1.226 648 L HN 0.394 nan 8.230 nan 0.000 0.429 649 D N 4.065 124.602 120.400 0.228 0.000 2.402 649 D HA 0.320 4.960 4.640 -0.000 0.000 0.235 649 D C 0.682 177.003 176.300 0.036 0.000 1.226 649 D CA 0.282 54.387 54.000 0.174 0.000 0.918 649 D CB 1.349 42.294 40.800 0.240 0.000 1.043 649 D HN 0.618 nan 8.370 nan 0.000 0.506 650 A N 5.441 128.254 122.820 -0.011 0.000 2.370 650 A HA 0.145 4.465 4.320 -0.000 0.000 0.238 650 A C 1.456 179.065 177.584 0.042 0.000 1.289 650 A CA -0.085 51.811 52.037 -0.234 0.000 0.885 650 A CB -1.107 17.774 19.000 -0.198 0.000 0.961 650 A HN 0.906 nan 8.150 nan 0.000 0.499 651 W N 0.373 121.598 121.300 -0.125 0.000 0.513 651 W HA -0.506 4.154 4.660 -0.000 0.000 0.215 651 W C 1.261 177.721 176.519 -0.099 0.000 0.928 651 W CA 2.539 59.797 57.345 -0.146 0.000 0.473 651 W CB -1.396 27.973 29.460 -0.153 0.000 1.889 651 W HN 0.616 nan 8.180 nan 0.000 0.736 652 E N 2.009 122.125 120.200 -0.140 0.000 2.418 652 E HA 0.004 4.353 4.350 -0.000 0.000 0.197 652 E C 0.890 177.393 176.600 -0.162 0.000 1.026 652 E CA 1.263 57.538 56.400 -0.209 0.000 0.862 652 E CB 0.102 29.830 29.700 0.047 0.000 0.799 652 E HN 0.327 nan 8.360 nan 0.000 0.518 653 Q N 0.080 119.807 119.800 -0.120 0.000 2.479 653 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 653 Q C -1.930 173.959 176.000 -0.184 0.000 0.989 653 Q CA -0.498 55.191 55.803 -0.190 0.000 0.864 653 Q CB 1.922 30.540 28.738 -0.199 0.000 1.444 653 Q HN 0.201 nan 8.270 nan 0.000 0.388 654 I N 3.257 123.680 120.570 -0.245 0.000 2.389 654 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 654 I C -1.014 174.995 176.117 -0.181 0.000 0.999 654 I CA -0.576 60.664 61.300 -0.099 0.000 1.129 654 I CB 0.935 38.930 38.000 -0.008 0.000 1.288 654 I HN 0.470 nan 8.210 nan 0.000 0.444 655 F N 6.394 126.440 119.950 0.159 0.000 2.421 655 F HA 0.507 5.034 4.527 -0.000 0.000 0.337 655 F C 0.255 176.136 175.800 0.135 0.000 1.105 655 F CA -0.501 57.587 58.000 0.147 0.000 1.049 655 F CB 1.339 40.489 39.000 0.250 0.000 1.139 655 F HN 0.211 nan 8.300 nan 0.000 0.479 656 I N 2.997 123.715 120.570 0.247 0.000 2.371 656 I HA 0.121 4.291 4.170 -0.000 0.000 0.282 656 I C -1.192 175.027 176.117 0.170 0.000 1.031 656 I CA -0.461 60.956 61.300 0.196 0.000 1.180 656 I CB 0.742 38.805 38.000 0.104 0.000 1.336 656 I HN 0.626 nan 8.210 nan 0.000 0.467 657 W N 8.824 130.129 121.300 0.008 0.000 2.332 657 W HA 0.569 5.229 4.660 -0.000 0.000 0.306 657 W C -0.826 175.691 176.519 -0.003 0.000 1.149 657 W CA -0.456 56.847 57.345 -0.071 0.000 1.271 657 W CB 0.697 30.127 29.460 -0.049 0.000 1.243 657 W HN 0.284 nan 8.180 nan 0.000 0.459 658 I N 7.493 127.771 120.570 -0.486 0.000 2.312 658 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 658 I C 1.200 176.778 176.117 -0.897 0.000 1.008 658 I CA -0.630 60.395 61.300 -0.457 0.000 1.226 658 I CB 0.600 38.431 38.000 -0.283 0.000 1.371 658 I HN 0.579 nan 8.210 nan 0.000 0.468 659 G N 4.357 112.748 108.800 -0.681 0.000 2.527 659 G HA2 0.105 4.064 3.960 -0.000 0.000 0.248 659 G HA3 0.105 4.064 3.960 -0.000 0.000 0.248 659 G C 0.893 175.570 174.900 -0.371 0.000 1.231 659 G CA -0.578 44.149 45.100 -0.621 0.000 0.838 659 G HN 0.879 nan 8.290 nan 0.000 0.570 660 K N -0.446 119.757 120.400 -0.328 0.000 2.360 660 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 660 K C 0.194 176.719 176.600 -0.125 0.000 1.046 660 K CA 1.556 57.715 56.287 -0.213 0.000 0.945 660 K CB 0.371 32.756 32.500 -0.193 0.000 0.750 660 K HN 0.297 nan 8.250 nan 0.000 0.464 661 D N 0.642 120.985 120.400 -0.095 0.000 2.538 661 D HA 0.192 4.832 4.640 -0.000 0.000 0.231 661 D C -0.486 175.799 176.300 -0.025 0.000 1.229 661 D CA -0.111 53.862 54.000 -0.045 0.000 0.828 661 D CB 0.933 41.721 40.800 -0.019 0.000 1.035 661 D HN 0.348 nan 8.370 nan 0.000 0.495 662 A N 0.683 123.479 122.820 -0.041 0.000 2.340 662 A HA 0.343 4.662 4.320 -0.000 0.000 0.268 662 A C 0.553 178.131 177.584 -0.010 0.000 1.100 662 A CA -0.389 51.642 52.037 -0.010 0.000 0.803 662 A CB 0.429 19.419 19.000 -0.016 0.000 1.043 662 A HN -0.001 nan 8.150 nan 0.000 0.488 663 N N 0.744 119.452 118.700 0.013 0.000 2.381 663 N HA 0.065 4.805 4.740 -0.000 0.000 0.241 663 N C 0.961 176.462 175.510 -0.014 0.000 1.279 663 N CA -0.154 52.899 53.050 0.004 0.000 0.896 663 N CB 0.504 39.005 38.487 0.023 0.000 1.118 663 N HN 0.676 nan 8.380 nan 0.000 0.438 664 E N 0.306 120.491 120.200 -0.026 0.000 2.152 664 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 664 E C 1.768 178.335 176.600 -0.056 0.000 0.983 664 E CA 0.723 57.098 56.400 -0.042 0.000 0.818 664 E CB -0.175 29.500 29.700 -0.042 0.000 0.758 664 E HN 0.561 nan 8.360 nan 0.000 0.467 665 V N -0.899 118.985 119.914 -0.051 0.000 2.427 665 V HA -0.168 3.951 4.120 -0.000 0.000 0.248 665 V C 1.882 177.899 176.094 -0.129 0.000 1.051 665 V CA 1.602 63.849 62.300 -0.089 0.000 1.048 665 V CB -0.481 31.304 31.823 -0.064 0.000 0.666 665 V HN 0.056 nan 8.190 nan 0.000 0.456 666 E N 0.630 120.816 120.200 -0.023 0.000 2.085 666 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 666 E C 2.286 178.890 176.600 0.006 0.000 0.994 666 E CA 1.914 58.358 56.400 0.074 0.000 0.801 666 E CB -0.189 29.602 29.700 0.151 0.000 0.743 666 E HN 0.680 nan 8.360 nan 0.000 0.453 667 K N 0.626 121.010 120.400 -0.027 0.000 2.002 667 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 667 K C 2.084 178.631 176.600 -0.089 0.000 1.048 667 K CA 1.232 57.494 56.287 -0.043 0.000 0.930 667 K CB -0.058 32.410 32.500 -0.054 0.000 0.714 667 K HN -0.143 nan 8.250 nan 0.000 0.438 668 K N 0.901 121.226 120.400 -0.126 0.000 2.288 668 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 668 K C 1.690 178.160 176.600 -0.217 0.000 1.048 668 K CA 0.947 57.148 56.287 -0.142 0.000 0.956 668 K CB 0.177 32.604 32.500 -0.122 0.000 0.746 668 K HN 0.119 nan 8.250 nan 0.000 0.461 669 E N -0.409 119.569 120.200 -0.370 0.000 2.385 669 E HA 0.065 4.414 4.350 -0.000 0.000 0.194 669 E C 1.497 177.795 176.600 -0.503 0.000 1.013 669 E CA 0.354 56.388 56.400 -0.610 0.000 0.866 669 E CB 0.279 29.269 29.700 -1.183 0.000 0.832 669 E HN 0.119 nan 8.360 nan 0.000 0.500 670 S N 1.281 116.836 115.700 -0.242 0.000 2.402 670 S HA -0.030 4.439 4.470 -0.000 0.000 0.229 670 S C 2.119 176.701 174.600 -0.030 0.000 1.021 670 S CA 0.638 58.849 58.200 0.018 0.000 0.974 670 S CB -0.096 63.160 63.200 0.093 0.000 0.800 670 S HN 0.209 nan 8.310 nan 0.000 0.484 671 L N 1.101 122.279 121.223 -0.074 0.000 2.023 671 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 671 L C 2.410 179.235 176.870 -0.075 0.000 1.073 671 L CA 1.127 55.930 54.840 -0.062 0.000 0.745 671 L CB -0.658 41.361 42.059 -0.067 0.000 0.900 671 L HN 0.203 nan 8.230 nan 0.000 0.435 672 K N 0.155 120.489 120.400 -0.109 0.000 2.160 672 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 672 K C 2.177 178.723 176.600 -0.090 0.000 1.047 672 K CA 1.630 57.855 56.287 -0.103 0.000 0.930 672 K CB -0.049 32.369 32.500 -0.136 0.000 0.720 672 K HN 0.225 nan 8.250 nan 0.000 0.450 673 S N -0.031 115.608 115.700 -0.102 0.000 2.456 673 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 673 S C 1.873 176.353 174.600 -0.201 0.000 1.035 673 S CA 0.564 58.678 58.200 -0.142 0.000 0.940 673 S CB 0.367 63.514 63.200 -0.088 0.000 0.799 673 S HN 0.367 nan 8.310 nan 0.000 0.508 674 A N 1.864 124.625 122.820 -0.099 0.000 2.014 674 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 674 A C 1.874 179.476 177.584 0.031 0.000 1.163 674 A CA 1.028 53.061 52.037 -0.006 0.000 0.652 674 A CB -0.241 18.773 19.000 0.022 0.000 0.808 674 A HN 0.390 nan 8.150 nan 0.000 0.449 675 K N -0.725 119.669 120.400 -0.009 0.000 2.365 675 K HA 0.109 4.428 4.320 -0.000 0.000 0.197 675 K C 1.899 178.505 176.600 0.010 0.000 1.042 675 K CA 0.785 57.069 56.287 -0.006 0.000 0.987 675 K CB -0.040 32.445 32.500 -0.026 0.000 0.779 675 K HN 0.542 nan 8.250 nan 0.000 0.484 676 M N -0.185 119.420 119.600 0.008 0.000 2.334 676 M HA -0.035 4.445 4.480 -0.000 0.000 0.266 676 M C 0.718 177.102 176.300 0.139 0.000 1.082 676 M CA 1.569 56.890 55.300 0.035 0.000 1.141 676 M CB 0.001 32.596 32.600 -0.009 0.000 1.380 676 M HN 0.054 nan 8.290 nan 0.000 0.440 677 Y N 1.566 121.847 120.300 -0.031 0.000 2.688 677 Y HA 0.252 4.802 4.550 -0.000 0.000 0.311 677 Y C 0.526 176.415 175.900 -0.019 0.000 1.185 677 Y CA 0.183 58.263 58.100 -0.034 0.000 1.336 677 Y CB -0.757 37.664 38.460 -0.065 0.000 1.015 677 Y HN 0.184 nan 8.280 nan 0.000 0.522 690 P HA 0.482 nan 4.420 nan 0.000 0.268 690 P C -0.685 176.516 177.300 -0.164 0.000 1.208 690 P CA -0.615 62.403 63.100 -0.137 0.000 0.777 690 P CB 0.639 32.256 31.700 -0.137 0.000 0.875 691 I N 1.275 121.759 120.570 -0.143 0.000 2.542 691 I HA 0.250 4.420 4.170 -0.000 0.000 0.278 691 I C -1.390 174.651 176.117 -0.127 0.000 1.069 691 I CA -0.817 60.400 61.300 -0.138 0.000 1.100 691 I CB 0.910 38.862 38.000 -0.080 0.000 1.204 691 I HN -0.079 nan 8.210 nan 0.000 0.470 692 V N 7.609 127.407 119.914 -0.195 0.000 2.439 692 V HA 0.430 4.550 4.120 -0.000 0.000 0.282 692 V C 0.375 176.467 176.094 -0.003 0.000 1.039 692 V CA -0.435 61.800 62.300 -0.109 0.000 0.913 692 V CB 1.549 33.289 31.823 -0.139 0.000 0.983 692 V HN 0.529 nan 8.190 nan 0.000 0.460 693 I N 5.309 125.883 120.570 0.005 0.000 2.331 693 I HA 0.413 4.582 4.170 -0.000 0.000 0.292 693 I C -0.641 175.477 176.117 0.001 0.000 0.998 693 I CA -0.246 61.059 61.300 0.007 0.000 1.267 693 I CB 1.453 39.437 38.000 -0.027 0.000 1.386 693 I HN 0.431 nan 8.210 nan 0.000 0.476 694 I N 7.423 127.980 120.570 -0.023 0.000 2.466 694 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 694 I C -0.164 175.824 176.117 -0.215 0.000 1.026 694 I CA -0.631 60.623 61.300 -0.076 0.000 1.078 694 I CB 1.404 39.345 38.000 -0.099 0.000 1.249 694 I HN 0.315 nan 8.210 nan 0.000 0.429 695 K N 4.876 125.172 120.400 -0.173 0.000 2.144 695 K HA 0.279 4.598 4.320 -0.000 0.000 0.270 695 K C -0.223 176.215 176.600 -0.270 0.000 1.005 695 K CA -0.522 55.624 56.287 -0.236 0.000 0.932 695 K CB 1.028 33.481 32.500 -0.079 0.000 1.021 695 K HN 0.616 nan 8.250 nan 0.000 0.462 696 Q N 0.073 119.556 119.800 -0.529 0.000 2.330 696 Q HA 0.118 4.458 4.340 -0.000 0.000 0.279 696 Q C 0.630 176.573 176.000 -0.095 0.000 1.024 696 Q CA 1.282 56.822 55.803 -0.438 0.000 0.900 696 Q CB 0.195 28.497 28.738 -0.727 0.000 1.221 696 Q HN 0.837 nan 8.270 nan 0.000 0.396 697 G N 3.363 112.268 108.800 0.174 0.000 2.184 697 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 697 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 697 G C 0.226 175.184 174.900 0.097 0.000 0.975 697 G CA 0.711 45.951 45.100 0.234 0.000 0.642 697 G HN 0.897 nan 8.290 nan 0.000 0.536 698 H N 0.355 119.528 119.070 0.172 0.000 2.567 698 H HA 0.380 4.936 4.556 -0.000 0.000 0.267 698 H C 0.102 175.511 175.328 0.135 0.000 1.148 698 H CA -0.373 55.745 56.048 0.117 0.000 1.031 698 H CB 0.511 30.288 29.762 0.026 0.000 1.691 698 H HN 0.433 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706 W CB -0.097 29.200 29.460 -0.271 0.000 1.131 706 W HN -0.097 nan 8.180 nan 0.000 0.695 707 F N 0.487 120.498 119.950 0.102 0.000 2.480 707 F HA 0.372 4.898 4.527 -0.000 0.000 0.329 707 F C 0.006 175.859 175.800 0.089 0.000 1.091 707 F CA -1.779 56.298 58.000 0.129 0.000 0.972 707 F CB 0.689 39.873 39.000 0.305 0.000 1.150 707 F HN -0.463 nan 8.300 nan 0.000 0.467 708 L N 3.057 124.403 121.223 0.206 0.000 2.290 708 L HA 0.730 5.069 4.340 -0.000 0.000 0.284 708 L C 0.322 177.293 176.870 0.169 0.000 1.078 708 L CA 0.178 55.090 54.840 0.121 0.000 0.815 708 L CB 0.061 42.133 42.059 0.023 0.000 1.162 708 L HN 0.844 nan 8.230 nan 0.000 0.435 709 G N 3.869 112.768 108.800 0.164 0.000 2.916 709 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.533 709 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.533 709 G C -1.038 174.045 174.900 0.306 0.000 1.516 709 G CA 0.099 45.304 45.100 0.176 0.000 0.944 709 G HN 1.376 nan 8.290 nan 0.000 0.555 710 W N 2.247 123.559 121.300 0.022 0.000 2.533 710 W HA 0.379 5.039 4.660 -0.000 0.000 0.293 710 W C -1.068 175.417 176.519 -0.056 0.000 1.052 710 W CA -0.812 56.519 57.345 -0.023 0.000 1.118 710 W CB 1.056 30.518 29.460 0.005 0.000 0.972 710 W HN 0.618 nan 8.180 nan 0.000 0.300 711 D N 2.726 122.897 120.400 -0.381 0.000 2.367 711 D HA 0.020 4.660 4.640 -0.000 0.000 0.255 711 D C 1.295 177.236 176.300 -0.598 0.000 1.300 711 D CA 0.764 54.533 54.000 -0.384 0.000 0.959 711 D CB 1.339 41.922 40.800 -0.361 0.000 1.064 711 D HN 0.229 nan 8.370 nan 0.000 0.509 712 S N 1.829 117.353 115.700 -0.294 0.000 2.442 712 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 712 S C 1.053 175.508 174.600 -0.242 0.000 1.007 712 S CA 0.728 58.843 58.200 -0.141 0.000 0.965 712 S CB 0.190 63.484 63.200 0.157 0.000 0.773 712 S HN 0.389 nan 8.310 nan 0.000 0.504 713 S N 0.915 116.437 115.700 -0.296 0.000 2.506 713 S HA 0.325 4.795 4.470 -0.000 0.000 0.245 713 S C 0.807 175.180 174.600 -0.379 0.000 1.088 713 S CA -0.664 57.385 58.200 -0.251 0.000 1.099 713 S CB 0.527 63.651 63.200 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