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_H 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 MYLETDPSGR DKRTPIVIIK 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 0.001 0.000 0.244 396 G C 0.000 174.840 174.900 -0.100 0.000 0.946 396 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 397 K N 0.653 120.967 120.400 -0.143 0.000 2.185 397 K HA 0.646 4.966 4.320 0.001 0.000 0.271 397 K C -0.241 176.355 176.600 -0.008 0.000 1.013 397 K CA -0.277 55.980 56.287 -0.050 0.000 0.943 397 K CB 1.273 33.756 32.500 -0.028 0.000 0.998 397 K HN 0.017 nan 8.250 nan 0.000 0.468 398 V N 3.542 123.501 119.914 0.075 0.000 2.487 398 V HA 0.338 4.458 4.120 0.001 0.000 0.298 398 V C -0.915 175.230 176.094 0.084 0.000 1.028 398 V CA -0.782 61.594 62.300 0.127 0.000 0.860 398 V CB 1.623 33.528 31.823 0.135 0.000 0.991 398 V HN 0.837 nan 8.190 nan 0.000 0.427 399 E N 4.255 124.443 120.200 -0.019 0.000 2.248 399 E HA 0.690 5.041 4.350 0.001 0.000 0.267 399 E C -1.380 174.934 176.600 -0.477 0.000 0.877 399 E CA -0.561 55.665 56.400 -0.290 0.000 0.759 399 E CB 2.834 32.261 29.700 -0.456 0.000 1.182 399 E HN 0.573 nan 8.360 nan 0.000 0.418 400 I N 2.198 122.378 120.570 -0.649 0.000 2.465 400 I HA 0.433 4.603 4.170 0.001 0.000 0.291 400 I C -0.862 174.991 176.117 -0.441 0.000 1.014 400 I CA -0.789 60.239 61.300 -0.453 0.000 1.093 400 I CB 1.441 39.077 38.000 -0.607 0.000 1.267 400 I HN 0.324 nan 8.210 nan 0.000 0.431 401 W N 5.388 126.797 121.300 0.182 0.000 2.683 401 W HA 0.439 5.100 4.660 0.001 0.000 0.329 401 W C 0.008 176.645 176.519 0.198 0.000 1.037 401 W CA -0.734 56.717 57.345 0.175 0.000 1.232 401 W CB 1.899 31.434 29.460 0.124 0.000 1.390 401 W HN 0.387 nan 8.180 nan 0.000 0.465 402 R N 1.834 122.526 120.500 0.321 0.000 2.491 402 R HA 0.235 4.575 4.340 0.001 0.000 0.283 402 R C -0.524 175.790 176.300 0.024 0.000 1.072 402 R CA -0.007 56.075 56.100 -0.030 0.000 1.048 402 R CB 0.981 31.294 30.300 0.023 0.000 0.983 402 R HN 0.273 nan 8.270 nan 0.000 0.450 403 V N 5.421 125.282 119.914 -0.089 0.000 2.352 403 V HA 0.097 4.218 4.120 0.001 0.000 0.253 403 V C 0.550 176.643 176.094 -0.001 0.000 1.083 403 V CA 0.273 62.578 62.300 0.009 0.000 0.993 403 V CB 0.344 32.188 31.823 0.035 0.000 1.111 403 V HN 0.713 nan 8.190 nan 0.000 0.490 404 E N 4.120 124.338 120.200 0.030 0.000 2.202 404 E HA 0.261 4.611 4.350 0.001 0.000 0.272 404 E C 0.952 177.572 176.600 0.032 0.000 0.951 404 E CA -0.562 55.853 56.400 0.025 0.000 0.813 404 E CB 0.970 30.692 29.700 0.037 0.000 1.151 404 E HN 0.630 nan 8.360 nan 0.000 0.398 405 N N 2.404 121.117 118.700 0.022 0.000 1.315 405 N HA -0.350 4.391 4.740 0.001 0.000 0.122 405 N C 0.183 175.712 175.510 0.032 0.000 0.214 405 N CA 2.324 55.386 53.050 0.020 0.000 1.130 405 N CB -0.399 38.096 38.487 0.014 0.000 1.059 405 N HN 0.635 nan 8.380 nan 0.000 1.014 406 N N 0.053 118.779 118.700 0.043 0.000 2.466 406 N HA 0.299 5.040 4.740 0.001 0.000 0.272 406 N C -0.326 175.246 175.510 0.103 0.000 1.455 406 N CA 0.227 53.322 53.050 0.075 0.000 0.875 406 N CB 1.159 39.674 38.487 0.047 0.000 1.372 406 N HN 0.367 nan 8.380 nan 0.000 0.492 407 G N 0.023 108.863 108.800 0.067 0.000 2.727 407 G HA2 0.500 4.460 3.960 0.001 0.000 0.289 407 G HA3 0.500 4.460 3.960 0.001 0.000 0.289 407 G C -1.223 173.688 174.900 0.017 0.000 1.418 407 G CA -0.593 44.527 45.100 0.033 0.000 0.818 407 G HN 0.046 nan 8.290 nan 0.000 0.486 408 R N -0.236 120.235 120.500 -0.049 0.000 2.265 408 R HA 0.540 4.881 4.340 0.001 0.000 0.319 408 R C -0.490 175.890 176.300 0.132 0.000 1.006 408 R CA -0.351 55.734 56.100 -0.026 0.000 0.880 408 R CB 1.511 31.556 30.300 -0.425 0.000 1.077 408 R HN 0.286 nan 8.270 nan 0.000 0.454 409 I N 3.319 124.060 120.570 0.284 0.000 2.389 409 I HA 0.144 4.314 4.170 0.001 0.000 0.288 409 I C 0.052 176.414 176.117 0.407 0.000 0.999 409 I CA -0.785 60.697 61.300 0.304 0.000 1.129 409 I CB 1.963 40.064 38.000 0.169 0.000 1.288 409 I HN 0.466 nan 8.210 nan 0.000 0.444 410 Q N 3.849 123.890 119.800 0.402 0.000 2.269 410 Q HA 0.063 4.404 4.340 0.001 0.000 0.300 410 Q C -0.344 175.732 176.000 0.127 0.000 1.070 410 Q CA 0.177 56.087 55.803 0.179 0.000 0.957 410 Q CB 1.242 30.061 28.738 0.135 0.000 1.131 410 Q HN 0.406 nan 8.270 nan 0.000 0.377 411 V N 3.688 123.654 119.914 0.086 0.000 2.607 411 V HA 0.002 4.123 4.120 0.001 0.000 0.289 411 V C 0.204 176.395 176.094 0.161 0.000 1.053 411 V CA -0.332 62.058 62.300 0.150 0.000 0.996 411 V CB 1.582 33.502 31.823 0.160 0.000 0.995 411 V HN 0.817 nan 8.190 nan 0.000 0.476 412 D N 3.960 124.437 120.400 0.129 0.000 2.531 412 D HA -0.084 4.557 4.640 0.001 0.000 0.239 412 D C 0.888 177.218 176.300 0.051 0.000 1.144 412 D CA 0.243 54.286 54.000 0.071 0.000 0.869 412 D CB 1.409 42.241 40.800 0.054 0.000 1.160 412 D HN 0.741 nan 8.370 nan 0.000 0.484 413 Q N 3.919 123.649 119.800 -0.117 0.000 2.112 413 Q HA -0.225 4.116 4.340 0.001 0.000 0.206 413 Q C 1.193 176.978 176.000 -0.358 0.000 0.987 413 Q CA 1.948 57.481 55.803 -0.450 0.000 0.858 413 Q CB -0.175 28.343 28.738 -0.367 0.000 0.905 413 Q HN 0.506 nan 8.270 nan 0.000 0.420 414 N N -0.830 117.779 118.700 -0.151 0.000 2.309 414 N HA -0.040 4.701 4.740 0.001 0.000 0.182 414 N C 0.743 176.244 175.510 -0.016 0.000 1.018 414 N CA 1.241 54.244 53.050 -0.078 0.000 0.876 414 N CB -0.049 38.408 38.487 -0.049 0.000 0.972 414 N HN 0.115 nan 8.380 nan 0.000 0.434 415 S N -0.520 115.191 115.700 0.019 0.000 2.710 415 S HA 0.112 4.582 4.470 0.001 0.000 0.224 415 S C -0.222 174.381 174.600 0.004 0.000 0.948 415 S CA -0.366 57.840 58.200 0.011 0.000 0.949 415 S CB -0.364 62.843 63.200 0.012 0.000 0.778 415 S HN 0.334 nan 8.310 nan 0.000 0.498 416 Y N 1.534 121.735 120.300 -0.165 0.000 2.605 416 Y HA 0.273 4.823 4.550 0.001 0.000 0.336 416 Y C 1.659 177.463 175.900 -0.160 0.000 1.111 416 Y CA 0.206 58.206 58.100 -0.166 0.000 1.422 416 Y CB 0.299 38.719 38.460 -0.067 0.000 1.193 416 Y HN 0.394 nan 8.280 nan 0.000 0.526 417 G N 2.919 111.508 108.800 -0.353 0.000 2.238 417 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 417 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 417 G C -0.199 174.226 174.900 -0.791 0.000 0.996 417 G CA -0.523 44.222 45.100 -0.592 0.000 0.632 417 G HN 0.583 nan 8.290 nan 0.000 0.503 418 E N 0.427 120.159 120.200 -0.779 0.000 2.089 418 E HA 0.582 4.933 4.350 0.001 0.000 0.284 418 E C -0.786 175.218 176.600 -0.994 0.000 1.023 418 E CA -0.352 55.636 56.400 -0.688 0.000 0.819 418 E CB 0.478 29.964 29.700 -0.357 0.000 1.076 418 E HN 0.287 nan 8.360 nan 0.000 0.396 419 F N 1.674 121.221 119.950 -0.672 0.000 2.546 419 F HA 0.370 4.898 4.527 0.001 0.000 0.320 419 F C -0.354 175.287 175.800 -0.266 0.000 1.076 419 F CA -1.052 56.512 58.000 -0.726 0.000 0.928 419 F CB 1.001 39.231 39.000 -1.283 0.000 1.189 419 F HN 0.336 nan 8.300 nan 0.000 0.465 420 Y N 0.593 121.218 120.300 0.541 0.000 2.304 420 Y HA 0.343 4.893 4.550 0.001 0.000 0.328 420 Y C 1.321 177.540 175.900 0.532 0.000 1.123 420 Y CA -0.153 58.251 58.100 0.508 0.000 1.218 420 Y CB 1.308 40.030 38.460 0.436 0.000 1.207 420 Y HN 0.796 nan 8.280 nan 0.000 0.495 421 G N 1.679 110.794 108.800 0.525 0.000 2.422 421 G HA2 -0.165 3.795 3.960 0.001 0.000 0.218 421 G HA3 -0.165 3.795 3.960 0.001 0.000 0.218 421 G C 1.521 176.602 174.900 0.301 0.000 1.140 421 G CA 0.696 46.028 45.100 0.387 0.000 0.775 421 G HN 0.894 nan 8.290 nan 0.000 0.545 422 G N -0.551 108.428 108.800 0.298 0.000 3.262 422 G HA2 0.367 4.327 3.960 0.001 0.000 0.228 422 G HA3 0.367 4.327 3.960 0.001 0.000 0.228 422 G C -0.474 174.545 174.900 0.198 0.000 1.197 422 G CA -0.164 45.047 45.100 0.185 0.000 0.819 422 G HN 0.221 nan 8.290 nan 0.000 0.531 423 D N -1.153 119.445 120.400 0.329 0.000 2.523 423 D HA 0.518 5.159 4.640 0.001 0.000 0.236 423 D C -0.687 175.825 176.300 0.354 0.000 1.094 423 D CA -0.332 53.834 54.000 0.277 0.000 0.942 423 D CB 1.925 42.886 40.800 0.269 0.000 1.447 423 D HN -0.068 nan 8.370 nan 0.000 0.479 424 C N 1.101 120.504 119.300 0.173 0.000 2.435 424 C HA 0.658 5.119 4.460 0.001 0.000 0.333 424 C C -0.859 174.231 174.990 0.167 0.000 1.202 424 C CA -0.590 58.592 59.018 0.275 0.000 1.830 424 C CB -0.053 27.782 27.740 0.159 0.000 2.326 424 C HN 0.435 nan 8.230 nan 0.000 0.507 425 Y N 1.034 121.604 120.300 0.449 0.000 2.512 425 Y HA 0.655 5.205 4.550 0.001 0.000 0.348 425 Y C 0.050 176.180 175.900 0.383 0.000 0.990 425 Y CA -0.892 57.465 58.100 0.429 0.000 1.033 425 Y CB 0.996 39.764 38.460 0.514 0.000 1.259 425 Y HN 0.427 nan 8.280 nan 0.000 0.461 426 I N 4.693 125.573 120.570 0.517 0.000 2.354 426 I HA 0.383 4.553 4.170 0.001 0.000 0.286 426 I C -0.897 175.525 176.117 0.509 0.000 1.007 426 I CA -0.363 61.209 61.300 0.454 0.000 1.167 426 I CB 0.760 38.976 38.000 0.360 0.000 1.320 426 I HN 0.407 nan 8.210 nan 0.000 0.458 427 I N 7.112 127.937 120.570 0.424 0.000 2.321 427 I HA 0.266 4.437 4.170 0.001 0.000 0.291 427 I C -0.564 175.770 176.117 0.363 0.000 0.998 427 I CA -0.619 60.885 61.300 0.340 0.000 1.227 427 I CB 1.539 39.719 38.000 0.300 0.000 1.368 427 I HN 0.366 nan 8.210 nan 0.000 0.466 428 L N 8.523 129.952 121.223 0.344 0.000 2.280 428 L HA 0.414 4.755 4.340 0.001 0.000 0.287 428 L C -1.329 175.727 176.870 0.309 0.000 1.023 428 L CA -0.358 54.687 54.840 0.341 0.000 0.819 428 L CB 0.741 43.076 42.059 0.460 0.000 1.212 428 L HN 0.424 nan 8.230 nan 0.000 0.420 429 Y N 4.104 124.513 120.300 0.182 0.000 2.331 429 Y HA 0.630 5.181 4.550 0.001 0.000 0.338 429 Y C -0.234 175.815 175.900 0.248 0.000 0.976 429 Y CA -0.543 57.672 58.100 0.192 0.000 1.137 429 Y CB 1.219 39.815 38.460 0.226 0.000 1.172 429 Y HN 0.752 nan 8.280 nan 0.000 0.478 430 T N 3.528 117.958 114.554 -0.207 0.000 2.829 430 T HA 0.529 4.880 4.350 0.001 0.000 0.280 430 T C -1.193 173.424 174.700 -0.140 0.000 0.999 430 T CA -0.639 61.413 62.100 -0.080 0.000 0.983 430 T CB 0.831 69.681 68.868 -0.029 0.000 0.968 430 T HN 0.689 nan 8.240 nan 0.000 0.446 431 Y N -0.262 119.875 120.300 -0.271 0.000 2.583 431 Y HA 0.429 4.980 4.550 0.001 0.000 0.303 431 Y C -2.569 173.287 175.900 -0.073 0.000 1.108 431 Y CA -2.296 55.691 58.100 -0.188 0.000 1.252 431 Y CB 0.012 38.370 38.460 -0.171 0.000 1.114 431 Y HN 0.430 nan 8.280 nan 0.000 0.594 432 P HA -0.318 nan 4.420 nan 0.000 0.222 432 P C 1.058 178.203 177.300 -0.259 0.000 1.153 432 P CA 1.501 64.490 63.100 -0.184 0.000 0.817 432 P CB 0.191 31.837 31.700 -0.091 0.000 0.741 433 R N -1.729 118.532 120.500 -0.399 0.000 2.299 433 R HA 0.323 4.663 4.340 0.001 0.000 0.197 433 R C 1.439 177.421 176.300 -0.529 0.000 0.971 433 R CA 0.943 56.820 56.100 -0.373 0.000 1.030 433 R CB -0.157 30.005 30.300 -0.231 0.000 0.932 433 R HN 0.328 nan 8.270 nan 0.000 0.477 434 G N -0.262 108.059 108.800 -0.797 0.000 2.317 434 G HA2 0.176 4.137 3.960 0.001 0.000 0.293 434 G HA3 0.176 4.137 3.960 0.001 0.000 0.293 434 G C -1.841 172.806 174.900 -0.422 0.000 1.287 434 G CA -0.835 43.946 45.100 -0.531 0.000 0.850 434 G HN -0.048 nan 8.290 nan 0.000 0.515 435 Q N -0.596 119.150 119.800 -0.091 0.000 2.394 435 Q HA 0.689 5.029 4.340 0.001 0.000 0.273 435 Q C -1.126 174.974 176.000 0.167 0.000 1.089 435 Q CA -0.749 55.104 55.803 0.083 0.000 0.812 435 Q CB 3.018 31.774 28.738 0.030 0.000 1.353 435 Q HN 0.535 nan 8.270 nan 0.000 0.438 436 I N 2.290 122.993 120.570 0.221 0.000 2.466 436 I HA 0.429 4.600 4.170 0.001 0.000 0.289 436 I C -0.586 175.499 176.117 -0.053 0.000 1.026 436 I CA -0.718 60.589 61.300 0.011 0.000 1.078 436 I CB 1.754 39.686 38.000 -0.114 0.000 1.249 436 I HN 0.450 nan 8.210 nan 0.000 0.429 437 I N 6.473 126.970 120.570 -0.121 0.000 2.328 437 I HA 0.268 4.438 4.170 0.001 0.000 0.287 437 I C -1.006 175.044 176.117 -0.111 0.000 1.012 437 I CA -0.580 60.702 61.300 -0.030 0.000 1.195 437 I CB 0.528 38.549 38.000 0.036 0.000 1.350 437 I HN 0.376 nan 8.210 nan 0.000 0.464 438 Y N 4.039 124.439 120.300 0.167 0.000 2.350 438 Y HA 0.258 4.808 4.550 0.001 0.000 0.340 438 Y C 0.744 176.766 175.900 0.202 0.000 1.006 438 Y CA -0.616 57.582 58.100 0.163 0.000 1.166 438 Y CB 1.018 39.577 38.460 0.165 0.000 1.168 438 Y HN 0.405 nan 8.280 nan 0.000 0.502 439 T N 3.771 118.509 114.554 0.308 0.000 2.891 439 T HA 0.029 4.379 4.350 0.001 0.000 0.315 439 T C -0.740 174.129 174.700 0.281 0.000 1.054 439 T CA -0.579 61.683 62.100 0.270 0.000 0.958 439 T CB -0.334 68.633 68.868 0.166 0.000 1.008 439 T HN 0.566 nan 8.240 nan 0.000 0.521 440 W N 4.005 125.400 121.300 0.158 0.000 2.388 440 W HA 0.281 4.942 4.660 0.001 0.000 0.308 440 W C -0.103 176.477 176.519 0.101 0.000 1.263 440 W CA -0.450 56.931 57.345 0.059 0.000 1.286 440 W CB 0.448 29.851 29.460 -0.095 0.000 1.294 440 W HN 0.530 nan 8.180 nan 0.000 0.493 441 Q N 4.689 124.257 119.800 -0.387 0.000 2.333 441 Q HA 0.392 4.732 4.340 0.001 0.000 0.265 441 Q C 0.452 176.028 176.000 -0.707 0.000 0.989 441 Q CA -0.737 54.876 55.803 -0.316 0.000 0.842 441 Q CB 1.722 30.347 28.738 -0.187 0.000 1.262 441 Q HN 0.657 nan 8.270 nan 0.000 0.451 442 G N 0.959 109.512 108.800 -0.411 0.000 2.442 442 G HA2 0.264 4.224 3.960 0.001 0.000 0.249 442 G HA3 0.264 4.224 3.960 0.001 0.000 0.249 442 G C 0.840 175.596 174.900 -0.240 0.000 1.263 442 G CA 0.027 44.912 45.100 -0.359 0.000 0.846 442 G HN 0.778 nan 8.290 nan 0.000 0.555 443 A N 2.327 125.009 122.820 -0.230 0.000 2.076 443 A HA -0.091 4.229 4.320 0.001 0.000 0.220 443 A C 1.973 179.480 177.584 -0.128 0.000 1.160 443 A CA 1.263 53.193 52.037 -0.179 0.000 0.653 443 A CB -0.081 18.819 19.000 -0.166 0.000 0.801 443 A HN 0.559 nan 8.150 nan 0.000 0.455 444 N N -0.341 118.320 118.700 -0.065 0.000 2.230 444 N HA 0.242 4.983 4.740 0.001 0.000 0.202 444 N C 0.276 175.780 175.510 -0.011 0.000 1.119 444 N CA 0.628 53.653 53.050 -0.042 0.000 0.851 444 N CB 0.167 38.649 38.487 -0.008 0.000 0.990 444 N HN 0.416 nan 8.380 nan 0.000 0.497 445 A N 1.195 124.010 122.820 -0.007 0.000 2.520 445 A HA 0.233 4.554 4.320 0.001 0.000 0.245 445 A C 0.964 178.543 177.584 -0.009 0.000 1.072 445 A CA -0.190 51.854 52.037 0.012 0.000 0.761 445 A CB -0.109 18.901 19.000 0.017 0.000 1.004 445 A HN 0.282 nan 8.150 nan 0.000 0.499 446 T N 0.738 115.292 114.554 0.001 0.000 2.900 446 T HA 0.214 4.564 4.350 0.001 0.000 0.307 446 T C 1.105 175.803 174.700 -0.004 0.000 1.065 446 T CA -0.244 61.852 62.100 -0.006 0.000 1.105 446 T CB 0.511 69.377 68.868 -0.003 0.000 0.979 446 T HN 0.658 nan 8.240 nan 0.000 0.544 447 R N 0.808 121.304 120.500 -0.007 0.000 2.159 447 R HA -0.116 4.225 4.340 0.001 0.000 0.237 447 R C 2.012 178.313 176.300 0.002 0.000 1.131 447 R CA 1.681 57.779 56.100 -0.003 0.000 0.982 447 R CB -0.490 29.809 30.300 -0.003 0.000 0.868 447 R HN 0.901 nan 8.270 nan 0.000 0.453 448 D N 0.931 121.331 120.400 0.001 0.000 2.117 448 D HA -0.179 4.462 4.640 0.001 0.000 0.197 448 D C 1.493 177.800 176.300 0.011 0.000 0.987 448 D CA 1.343 55.343 54.000 -0.000 0.000 0.829 448 D CB 0.176 40.973 40.800 -0.005 0.000 0.961 448 D HN 0.245 nan 8.370 nan 0.000 0.460 449 E N -0.408 119.802 120.200 0.017 0.000 2.106 449 E HA -0.073 4.277 4.350 0.001 0.000 0.192 449 E C 2.287 178.912 176.600 0.043 0.000 0.984 449 E CA 0.591 57.010 56.400 0.032 0.000 0.806 449 E CB -0.036 29.685 29.700 0.034 0.000 0.750 449 E HN 0.380 nan 8.360 nan 0.000 0.458 450 L N 0.503 121.743 121.223 0.029 0.000 2.127 450 L HA -0.181 4.159 4.340 0.001 0.000 0.211 450 L C 2.373 179.271 176.870 0.046 0.000 1.089 450 L CA 1.130 55.988 54.840 0.030 0.000 0.757 450 L CB -0.570 41.494 42.059 0.009 0.000 0.899 450 L HN 0.172 nan 8.230 nan 0.000 0.434 451 T N -1.424 113.155 114.554 0.042 0.000 2.851 451 T HA -0.111 4.239 4.350 0.001 0.000 0.262 451 T C 1.941 176.701 174.700 0.101 0.000 1.043 451 T CA 1.668 63.800 62.100 0.055 0.000 1.140 451 T CB -0.137 68.744 68.868 0.022 0.000 0.872 451 T HN 0.339 nan 8.240 nan 0.000 0.446 452 T N 2.321 116.931 114.554 0.092 0.000 2.777 452 T HA -0.124 4.226 4.350 0.001 0.000 0.266 452 T C 2.497 177.316 174.700 0.197 0.000 1.040 452 T CA 1.516 63.711 62.100 0.158 0.000 1.141 452 T CB -0.479 68.450 68.868 0.100 0.000 0.868 452 T HN 0.586 nan 8.240 nan 0.000 0.444 453 S N 2.353 118.130 115.700 0.129 0.000 2.359 453 S HA -0.063 4.407 4.470 0.001 0.000 0.224 453 S C 2.447 177.110 174.600 0.105 0.000 1.035 453 S CA 1.054 59.323 58.200 0.116 0.000 1.018 453 S CB -0.761 62.505 63.200 0.110 0.000 0.876 453 S HN 0.509 nan 8.310 nan 0.000 0.448 454 A N 1.108 123.993 122.820 0.108 0.000 1.930 454 A HA 0.094 4.414 4.320 0.001 0.000 0.217 454 A C 2.004 179.649 177.584 0.101 0.000 1.175 454 A CA 1.413 53.505 52.037 0.091 0.000 0.627 454 A CB -1.093 17.957 19.000 0.083 0.000 0.815 454 A HN 0.655 nan 8.150 nan 0.000 0.443 455 F N 0.432 120.387 119.950 0.008 0.000 2.171 455 F HA -0.076 4.451 4.527 0.001 0.000 0.300 455 F C 1.700 177.495 175.800 -0.008 0.000 1.090 455 F CA 1.538 59.538 58.000 -0.001 0.000 1.293 455 F CB -0.172 38.827 39.000 -0.003 0.000 1.013 455 F HN 0.125 nan 8.300 nan 0.000 0.486 456 L N -0.046 121.069 121.223 -0.180 0.000 2.270 456 L HA -0.097 4.243 4.340 0.001 0.000 0.210 456 L C 2.541 179.275 176.870 -0.227 0.000 1.104 456 L CA 1.379 56.041 54.840 -0.297 0.000 0.804 456 L CB -0.946 41.067 42.059 -0.076 0.000 0.937 456 L HN 0.321 nan 8.230 nan 0.000 0.450 457 T N -3.711 110.777 114.554 -0.110 0.000 2.904 457 T HA -0.081 4.270 4.350 0.001 0.000 0.267 457 T C 1.821 176.457 174.700 -0.106 0.000 1.059 457 T CA 0.763 62.822 62.100 -0.069 0.000 1.137 457 T CB -0.520 68.352 68.868 0.006 0.000 0.879 457 T HN 0.039 nan 8.240 nan 0.000 0.467 458 V N 1.569 121.401 119.914 -0.137 0.000 2.295 458 V HA -0.170 3.951 4.120 0.001 0.000 0.246 458 V C 3.021 178.992 176.094 -0.206 0.000 1.049 458 V CA 1.869 64.084 62.300 -0.142 0.000 1.024 458 V CB -0.890 30.864 31.823 -0.116 0.000 0.648 458 V HN 0.359 nan 8.190 nan 0.000 0.447 459 Q N -0.657 118.929 119.800 -0.356 0.000 2.061 459 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 459 Q C 2.025 177.887 176.000 -0.230 0.000 0.984 459 Q CA 1.801 57.394 55.803 -0.350 0.000 0.846 459 Q CB -0.716 27.706 28.738 -0.527 0.000 0.902 459 Q HN 0.551 nan 8.270 nan 0.000 0.421 460 L N 0.378 121.471 121.223 -0.218 0.000 2.017 460 L HA -0.168 4.173 4.340 0.001 0.000 0.208 460 L C 1.768 178.573 176.870 -0.108 0.000 1.073 460 L CA 2.312 57.048 54.840 -0.173 0.000 0.745 460 L CB -0.806 41.153 42.059 -0.166 0.000 0.894 460 L HN 0.259 nan 8.230 nan 0.000 0.432 461 D N -0.779 119.567 120.400 -0.089 0.000 2.117 461 D HA -0.219 4.422 4.640 0.001 0.000 0.197 461 D C 2.271 178.535 176.300 -0.059 0.000 0.987 461 D CA 1.433 55.398 54.000 -0.058 0.000 0.829 461 D CB -0.005 40.766 40.800 -0.048 0.000 0.961 461 D HN 0.268 nan 8.370 nan 0.000 0.460 462 R N -0.361 120.094 120.500 -0.075 0.000 2.115 462 R HA -0.044 4.296 4.340 0.001 0.000 0.230 462 R C 2.390 178.655 176.300 -0.059 0.000 1.111 462 R CA 1.323 57.385 56.100 -0.064 0.000 0.976 462 R CB -0.198 30.058 30.300 -0.072 0.000 0.870 462 R HN 0.273 nan 8.270 nan 0.000 0.445 463 S N 0.004 115.660 115.700 -0.072 0.000 2.522 463 S HA 0.032 4.502 4.470 0.001 0.000 0.227 463 S C 1.667 176.240 174.600 -0.045 0.000 0.986 463 S CA 0.486 58.649 58.200 -0.062 0.000 0.929 463 S CB 0.040 63.191 63.200 -0.082 0.000 0.769 463 S HN 0.225 nan 8.310 nan 0.000 0.529 464 L N 0.479 121.677 121.223 -0.042 0.000 2.607 464 L HA 0.418 4.759 4.340 0.001 0.000 0.228 464 L C 1.853 178.705 176.870 -0.030 0.000 1.123 464 L CA 0.443 55.265 54.840 -0.029 0.000 0.890 464 L CB 0.012 42.058 42.059 -0.021 0.000 1.103 464 L HN 0.594 nan 8.230 nan 0.000 0.468 465 G N -0.877 107.904 108.800 -0.032 0.000 2.231 465 G HA2 -0.152 3.809 3.960 0.001 0.000 0.206 465 G HA3 -0.152 3.809 3.960 0.001 0.000 0.206 465 G C 0.871 175.754 174.900 -0.028 0.000 0.996 465 G CA -0.304 44.778 45.100 -0.029 0.000 0.645 465 G HN 0.508 nan 8.290 nan 0.000 0.498 466 G N -0.666 108.115 108.800 -0.031 0.000 2.132 466 G HA2 -0.182 3.778 3.960 0.001 0.000 0.234 466 G HA3 -0.182 3.778 3.960 0.001 0.000 0.234 466 G C 0.640 175.524 174.900 -0.026 0.000 0.989 466 G CA 1.180 46.263 45.100 -0.028 0.000 0.676 466 G HN 1.073 nan 8.290 nan 0.000 0.522 467 Q N -0.093 119.690 119.800 -0.028 0.000 2.408 467 Q HA 0.639 4.979 4.340 0.001 0.000 0.205 467 Q C 1.709 177.692 176.000 -0.028 0.000 0.919 467 Q CA 1.127 56.911 55.803 -0.031 0.000 0.932 467 Q CB 0.201 28.915 28.738 -0.040 0.000 1.058 467 Q HN 1.062 nan 8.270 nan 0.000 0.517 468 A N -0.087 122.720 122.820 -0.023 0.000 2.425 468 A HA 0.394 4.715 4.320 0.001 0.000 0.249 468 A C -0.338 177.236 177.584 -0.017 0.000 1.084 468 A CA -0.455 51.574 52.037 -0.014 0.000 0.781 468 A CB 0.493 19.489 19.000 -0.006 0.000 1.019 468 A HN 0.093 nan 8.150 nan 0.000 0.490 469 V N 2.854 122.758 119.914 -0.016 0.000 2.614 469 V HA 0.185 4.305 4.120 0.001 0.000 0.291 469 V C 0.298 176.357 176.094 -0.059 0.000 1.049 469 V CA 0.117 62.398 62.300 -0.032 0.000 1.038 469 V CB 0.754 32.557 31.823 -0.034 0.000 0.980 469 V HN 0.952 nan 8.190 nan 0.000 0.481 470 Q N 4.077 123.851 119.800 -0.045 0.000 2.322 470 Q HA 0.681 5.021 4.340 0.001 0.000 0.265 470 Q C -1.117 174.865 176.000 -0.029 0.000 0.985 470 Q CA -0.208 55.571 55.803 -0.039 0.000 0.849 470 Q CB 2.358 31.090 28.738 -0.011 0.000 1.274 470 Q HN 0.678 nan 8.270 nan 0.000 0.449 471 I N 1.868 122.421 120.570 -0.028 0.000 2.439 471 I HA 0.344 4.514 4.170 0.001 0.000 0.285 471 I C -0.377 175.814 176.117 0.123 0.000 1.021 471 I CA -0.604 60.726 61.300 0.049 0.000 1.091 471 I CB 1.541 39.589 38.000 0.080 0.000 1.242 471 I HN 0.341 nan 8.210 nan 0.000 0.439 472 R N 5.952 126.505 120.500 0.089 0.000 2.248 472 R HA 0.414 4.754 4.340 0.001 0.000 0.337 472 R C -1.194 175.144 176.300 0.063 0.000 1.085 472 R CA -0.259 55.885 56.100 0.074 0.000 0.934 472 R CB 0.703 31.026 30.300 0.039 0.000 1.034 472 R HN 0.406 nan 8.270 nan 0.000 0.465 473 V N 3.782 123.736 119.914 0.065 0.000 2.328 473 V HA 0.152 4.272 4.120 0.001 0.000 0.278 473 V C 0.350 176.307 176.094 -0.228 0.000 1.021 473 V CA -0.512 61.782 62.300 -0.010 0.000 0.838 473 V CB 1.477 33.360 31.823 0.099 0.000 0.999 473 V HN 0.725 nan 8.190 nan 0.000 0.447 474 S N 3.350 118.914 115.700 -0.227 0.000 2.576 474 S HA 0.176 4.646 4.470 0.001 0.000 0.276 474 S C 0.189 174.488 174.600 -0.503 0.000 1.339 474 S CA -0.251 57.743 58.200 -0.344 0.000 1.039 474 S CB 0.734 63.819 63.200 -0.192 0.000 0.902 474 S HN 0.856 nan 8.310 nan 0.000 0.516 475 Q N 0.892 120.269 119.800 -0.705 0.000 2.283 475 Q HA 0.234 4.574 4.340 0.001 0.000 0.301 475 Q C 1.163 177.049 176.000 -0.191 0.000 1.063 475 Q CA 1.013 56.467 55.803 -0.582 0.000 0.952 475 Q CB -0.179 28.257 28.738 -0.503 0.000 1.166 475 Q HN 1.013 nan 8.270 nan 0.000 0.381 476 G N 3.700 112.479 108.800 -0.034 0.000 2.179 476 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 476 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 476 G C 0.111 174.992 174.900 -0.032 0.000 0.977 476 G CA 0.419 45.508 45.100 -0.020 0.000 0.641 476 G HN 0.606 nan 8.290 nan 0.000 0.533 477 K N 0.872 121.245 120.400 -0.044 0.000 3.167 477 K HA 0.306 4.626 4.320 0.001 0.000 0.208 477 K C -0.253 176.340 176.600 -0.012 0.000 1.159 477 K CA -0.331 55.939 56.287 -0.028 0.000 1.018 477 K CB 0.841 33.322 32.500 -0.032 0.000 0.927 477 K HN 0.370 nan 8.250 nan 0.000 0.476 478 E N 2.718 122.920 120.200 0.002 0.000 2.316 478 E HA 0.116 4.466 4.350 0.001 0.000 0.275 478 E C -2.205 174.383 176.600 -0.020 0.000 1.029 478 E CA -1.716 54.686 56.400 0.003 0.000 0.871 478 E CB 0.364 30.074 29.700 0.017 0.000 1.022 478 E HN 0.125 nan 8.360 nan 0.000 0.418 479 P HA -0.095 nan 4.420 nan 0.000 0.268 479 P C 0.918 178.192 177.300 -0.043 0.000 1.208 479 P CA -0.065 63.031 63.100 -0.006 0.000 0.777 479 P CB 0.677 32.414 31.700 0.063 0.000 0.875 480 V N -0.168 119.740 119.914 -0.009 0.000 2.392 480 V HA -0.281 3.839 4.120 0.001 0.000 0.249 480 V C 2.332 178.395 176.094 -0.052 0.000 1.059 480 V CA 2.226 64.512 62.300 -0.025 0.000 1.051 480 V CB -2.089 29.729 31.823 -0.007 0.000 0.658 480 V HN 0.612 nan 8.190 nan 0.000 0.455 481 H N 0.450 119.445 119.070 -0.125 0.000 2.357 481 H HA -0.086 4.470 4.556 0.001 0.000 0.301 481 H C 1.959 177.104 175.328 -0.306 0.000 1.082 481 H CA 2.083 58.018 56.048 -0.188 0.000 1.342 481 H CB -0.084 29.597 29.762 -0.135 0.000 1.389 481 H HN 0.400 nan 8.280 nan 0.000 0.511 482 L N 0.240 121.242 121.223 -0.369 0.000 2.083 482 L HA -0.099 4.242 4.340 0.001 0.000 0.209 482 L C 1.853 178.543 176.870 -0.299 0.000 1.083 482 L CA 1.444 55.924 54.840 -0.599 0.000 0.752 482 L CB -0.550 40.941 42.059 -0.947 0.000 0.899 482 L HN 0.409 nan 8.230 nan 0.000 0.433 483 L N -0.664 120.498 121.223 -0.102 0.000 2.156 483 L HA -0.111 4.230 4.340 0.001 0.000 0.208 483 L C 2.524 179.388 176.870 -0.010 0.000 1.095 483 L CA 1.221 56.121 54.840 0.101 0.000 0.770 483 L CB -0.835 41.235 42.059 0.019 0.000 0.914 483 L HN 0.521 nan 8.230 nan 0.000 0.439 484 S N -0.498 115.085 115.700 -0.195 0.000 2.555 484 S HA -0.069 4.402 4.470 0.001 0.000 0.230 484 S C 1.734 176.160 174.600 -0.290 0.000 0.978 484 S CA 0.399 58.464 58.200 -0.226 0.000 0.934 484 S CB -0.131 62.907 63.200 -0.271 0.000 0.766 484 S HN 0.212 nan 8.310 nan 0.000 0.533 485 L N 0.323 121.298 121.223 -0.414 0.000 2.162 485 L HA 0.411 4.752 4.340 0.001 0.000 0.205 485 L C 0.268 176.908 176.870 -0.384 0.000 1.086 485 L CA 0.698 55.261 54.840 -0.462 0.000 0.778 485 L CB -0.804 40.871 42.059 -0.640 0.000 0.928 485 L HN 0.315 nan 8.230 nan 0.000 0.446 486 F N 1.646 121.524 119.950 -0.120 0.000 2.494 486 F HA 0.101 4.628 4.527 0.001 0.000 0.369 486 F C 1.095 176.832 175.800 -0.104 0.000 1.098 486 F CA -0.449 57.494 58.000 -0.094 0.000 1.154 486 F CB -0.059 38.871 39.000 -0.116 0.000 1.103 486 F HN -0.107 nan 8.300 nan 0.000 0.549 487 K N 3.334 123.766 120.400 0.053 0.000 2.686 487 K HA 0.003 4.323 4.320 0.001 0.000 0.244 487 K C -0.460 176.119 176.600 -0.035 0.000 1.262 487 K CA 0.049 56.330 56.287 -0.010 0.000 1.199 487 K CB -0.692 31.796 32.500 -0.021 0.000 1.428 487 K HN 0.635 nan 8.250 nan 0.000 0.247 488 D N 1.454 121.829 120.400 -0.041 0.000 2.708 488 D HA -0.162 4.479 4.640 0.001 0.000 0.236 488 D C -0.854 175.339 176.300 -0.178 0.000 1.146 488 D CA 1.187 55.128 54.000 -0.098 0.000 0.662 488 D CB -0.564 40.180 40.800 -0.093 0.000 1.059 488 D HN 0.426 nan 8.370 nan 0.000 0.428 489 K N 0.763 121.055 120.400 -0.179 0.000 2.358 489 K HA 0.386 4.707 4.320 0.001 0.000 0.260 489 K C -2.362 174.034 176.600 -0.339 0.000 0.956 489 K CA -1.684 54.396 56.287 -0.344 0.000 0.834 489 K CB 2.142 34.521 32.500 -0.202 0.000 1.102 489 K HN -0.030 nan 8.250 nan 0.000 0.431 490 P HA 0.025 nan 4.420 nan 0.000 0.269 490 P C -0.343 176.758 177.300 -0.332 0.000 1.209 490 P CA -0.633 62.266 63.100 -0.335 0.000 0.776 490 P CB 0.547 32.071 31.700 -0.294 0.000 0.876 491 L N 3.497 124.500 121.223 -0.366 0.000 2.638 491 L HA 0.052 4.392 4.340 0.001 0.000 0.273 491 L C 0.584 177.293 176.870 -0.269 0.000 1.147 491 L CA 0.683 55.294 54.840 -0.381 0.000 0.941 491 L CB -1.085 40.752 42.059 -0.369 0.000 1.251 491 L HN 0.252 nan 8.230 nan 0.000 0.479 492 I N 5.727 126.115 120.570 -0.305 0.000 2.304 492 I HA 0.286 4.457 4.170 0.001 0.000 0.291 492 I C -0.082 175.773 176.117 -0.438 0.000 1.018 492 I CA -0.228 60.865 61.300 -0.344 0.000 1.260 492 I CB 0.713 38.458 38.000 -0.424 0.000 1.390 492 I HN 0.388 nan 8.210 nan 0.000 0.475 493 I N 6.984 127.389 120.570 -0.274 0.000 2.362 493 I HA 0.339 4.509 4.170 0.001 0.000 0.289 493 I C -0.413 175.646 176.117 -0.097 0.000 0.994 493 I CA -0.511 60.694 61.300 -0.158 0.000 1.158 493 I CB 0.786 38.813 38.000 0.045 0.000 1.315 493 I HN 0.438 nan 8.210 nan 0.000 0.451 510 T N 2.680 117.258 114.554 0.039 0.000 2.799 510 T HA 0.676 5.027 4.350 0.001 0.000 0.286 510 T C -0.156 174.576 174.700 0.054 0.000 0.973 510 T CA -0.205 61.924 62.100 0.048 0.000 1.035 510 T CB 1.506 70.390 68.868 0.027 0.000 0.932 510 T HN 0.078 nan 8.240 nan 0.000 0.469 511 R N 1.762 122.320 120.500 0.097 0.000 2.673 511 R HA 0.650 4.990 4.340 0.001 0.000 0.281 511 R C -1.659 174.717 176.300 0.127 0.000 0.991 511 R CA -1.042 55.113 56.100 0.092 0.000 0.896 511 R CB 1.945 32.378 30.300 0.221 0.000 1.201 511 R HN 0.336 nan 8.270 nan 0.000 0.457 512 L N 2.815 124.027 121.223 -0.018 0.000 2.356 512 L HA 0.569 4.909 4.340 0.001 0.000 0.277 512 L C -1.690 175.143 176.870 -0.062 0.000 0.996 512 L CA -0.352 54.543 54.840 0.092 0.000 0.822 512 L CB 1.222 43.333 42.059 0.086 0.000 1.256 512 L HN 0.472 nan 8.230 nan 0.000 0.413 513 F N 3.008 123.062 119.950 0.174 0.000 2.482 513 F HA 0.517 5.045 4.527 0.001 0.000 0.331 513 F C 0.150 175.918 175.800 -0.053 0.000 1.115 513 F CA -0.392 57.656 58.000 0.080 0.000 0.955 513 F CB 1.781 40.814 39.000 0.054 0.000 1.136 513 F HN 0.439 nan 8.300 nan 0.000 0.452 514 Q N 2.939 122.699 119.800 -0.066 0.000 2.314 514 Q HA 0.593 4.933 4.340 0.001 0.000 0.259 514 Q C -1.614 174.199 176.000 -0.313 0.000 0.951 514 Q CA -0.595 54.875 55.803 -0.555 0.000 0.909 514 Q CB 1.486 29.951 28.738 -0.455 0.000 1.236 514 Q HN 0.570 nan 8.270 nan 0.000 0.444 515 V N 5.388 125.086 119.914 -0.360 0.000 2.347 515 V HA 0.537 4.657 4.120 0.001 0.000 0.280 515 V C -0.265 175.737 176.094 -0.153 0.000 1.021 515 V CA -0.590 61.606 62.300 -0.173 0.000 0.847 515 V CB 1.178 32.941 31.823 -0.100 0.000 0.990 515 V HN 0.749 nan 8.190 nan 0.000 0.444 516 R N 4.625 125.056 120.500 -0.115 0.000 2.621 516 R HA 0.652 4.993 4.340 0.001 0.000 0.284 516 R C -1.086 175.165 176.300 -0.081 0.000 0.998 516 R CA -0.792 55.255 56.100 -0.089 0.000 0.895 516 R CB 2.017 32.269 30.300 -0.080 0.000 1.195 516 R HN 0.701 nan 8.270 nan 0.000 0.450 517 R N 3.111 123.570 120.500 -0.068 0.000 2.561 517 R HA 0.339 4.680 4.340 0.001 0.000 0.297 517 R C -1.613 174.653 176.300 -0.056 0.000 0.969 517 R CA -0.811 55.248 56.100 -0.068 0.000 0.879 517 R CB 1.388 31.649 30.300 -0.066 0.000 1.178 517 R HN 0.862 nan 8.270 nan 0.000 0.445 518 N N 4.492 123.154 118.700 -0.064 0.000 2.346 518 N HA 0.269 5.010 4.740 0.001 0.000 0.289 518 N C -0.471 175.007 175.510 -0.054 0.000 1.027 518 N CA -0.831 52.187 53.050 -0.053 0.000 0.864 518 N CB 1.148 39.599 38.487 -0.060 0.000 1.370 518 N HN 0.586 nan 8.380 nan 0.000 0.481 519 L N 0.517 121.715 121.223 -0.043 0.000 3.760 519 L HA -0.279 4.061 4.340 0.001 0.000 0.604 519 L C 1.085 177.928 176.870 -0.046 0.000 1.108 519 L CA 0.642 55.457 54.840 -0.042 0.000 0.941 519 L CB -2.524 39.511 42.059 -0.040 0.000 1.244 519 L HN 1.130 nan 8.230 nan 0.000 0.789 520 A N 1.086 123.878 122.820 -0.047 0.000 5.277 520 A HA -0.362 3.958 4.320 0.001 0.000 0.304 520 A C 1.490 179.041 177.584 -0.056 0.000 1.976 520 A CA 3.396 55.404 52.037 -0.049 0.000 0.715 520 A CB -1.862 17.112 19.000 -0.043 0.000 1.275 520 A HN 2.469 nan 8.150 nan 0.000 0.367 521 S N -0.975 114.692 115.700 -0.054 0.000 4.155 521 S HA -0.245 4.226 4.470 0.001 0.000 0.542 521 S C 0.619 175.179 174.600 -0.067 0.000 1.863 521 S CA 2.673 60.838 58.200 -0.059 0.000 4.239 521 S CB -1.468 61.694 63.200 -0.063 0.000 0.331 521 S HN 2.689 nan 8.310 nan 0.000 0.461 522 I N 0.316 120.838 120.570 -0.081 0.000 3.066 522 I HA 0.479 4.650 4.170 0.001 0.000 0.307 522 I C -1.171 174.879 176.117 -0.112 0.000 1.366 522 I CA -0.326 60.914 61.300 -0.100 0.000 0.972 522 I CB 2.146 40.078 38.000 -0.113 0.000 1.307 522 I HN 0.734 nan 8.210 nan 0.000 0.470 523 T N 4.826 119.302 114.554 -0.130 0.000 2.737 523 T HA 0.375 4.725 4.350 0.001 0.000 0.296 523 T C -0.249 174.363 174.700 -0.146 0.000 0.922 523 T CA -0.302 61.721 62.100 -0.129 0.000 1.079 523 T CB 0.009 68.799 68.868 -0.131 0.000 0.892 523 T HN 0.352 nan 8.240 nan 0.000 0.514 524 R N 3.089 123.515 120.500 -0.123 0.000 2.229 524 R HA 0.488 4.829 4.340 0.001 0.000 0.328 524 R C -0.347 175.893 176.300 -0.099 0.000 1.009 524 R CA -0.476 55.552 56.100 -0.119 0.000 0.864 524 R CB 0.943 31.186 30.300 -0.095 0.000 1.085 524 R HN 0.588 nan 8.270 nan 0.000 0.453 525 I N 3.494 124.007 120.570 -0.095 0.000 2.330 525 I HA 0.297 4.468 4.170 0.001 0.000 0.289 525 I C -0.522 175.599 176.117 0.007 0.000 1.001 525 I CA -0.898 60.376 61.300 -0.043 0.000 1.193 525 I CB 1.759 39.730 38.000 -0.049 0.000 1.345 525 I HN 0.203 nan 8.210 nan 0.000 0.461 526 V N 5.662 125.603 119.914 0.045 0.000 2.483 526 V HA 0.235 4.356 4.120 0.001 0.000 0.297 526 V C 0.046 176.156 176.094 0.025 0.000 1.027 526 V CA -0.766 61.559 62.300 0.042 0.000 0.855 526 V CB 1.860 33.688 31.823 0.009 0.000 0.995 526 V HN 0.728 nan 8.190 nan 0.000 0.424 527 E N 3.365 123.524 120.200 -0.069 0.000 2.376 527 E HA 0.406 4.757 4.350 0.001 0.000 0.266 527 E C -0.441 176.045 176.600 -0.190 0.000 1.009 527 E CA -0.191 55.949 56.400 -0.433 0.000 0.902 527 E CB 1.173 30.589 29.700 -0.472 0.000 0.972 527 E HN 0.650 nan 8.360 nan 0.000 0.439 528 V N 0.798 120.606 119.914 -0.176 0.000 3.155 528 V HA 0.425 4.546 4.120 0.001 0.000 0.313 528 V C -0.413 175.658 176.094 -0.038 0.000 1.162 528 V CA -1.255 61.026 62.300 -0.031 0.000 1.048 528 V CB 1.707 33.588 31.823 0.097 0.000 1.092 528 V HN 0.563 nan 8.190 nan 0.000 0.447 529 D N 1.381 121.783 120.400 0.004 0.000 2.472 529 D HA 0.163 4.803 4.640 0.001 0.000 0.237 529 D C 0.901 177.194 176.300 -0.011 0.000 1.141 529 D CA 0.359 54.358 54.000 -0.002 0.000 0.875 529 D CB 1.459 42.271 40.800 0.021 0.000 1.192 529 D HN 0.909 nan 8.370 nan 0.000 0.450 530 V N -0.943 118.955 119.914 -0.027 0.000 3.111 530 V HA 0.148 4.269 4.120 0.001 0.000 0.381 530 V C -0.145 175.910 176.094 -0.065 0.000 1.387 530 V CA -0.334 61.939 62.300 -0.046 0.000 1.550 530 V CB -0.908 30.892 31.823 -0.039 0.000 1.305 530 V HN 0.165 nan 8.190 nan 0.000 0.494 531 D N 0.951 121.316 120.400 -0.059 0.000 2.326 531 D HA 0.759 5.399 4.640 0.001 0.000 0.248 531 D C 1.153 177.381 176.300 -0.119 0.000 1.001 531 D CA 0.101 54.062 54.000 -0.064 0.000 0.961 531 D CB 2.089 42.879 40.800 -0.016 0.000 1.183 531 D HN 0.178 nan 8.370 nan 0.000 0.502 532 A N 1.238 124.000 122.820 -0.097 0.000 1.969 532 A HA -0.160 4.160 4.320 0.001 0.000 0.218 532 A C 1.331 178.866 177.584 -0.082 0.000 1.169 532 A CA 1.135 53.112 52.037 -0.100 0.000 0.635 532 A CB -0.612 18.415 19.000 0.046 0.000 0.810 532 A HN 0.611 nan 8.150 nan 0.000 0.445 533 N N -0.269 118.430 118.700 -0.001 0.000 2.434 533 N HA 0.054 4.794 4.740 0.001 0.000 0.196 533 N C 0.816 176.353 175.510 0.045 0.000 1.183 533 N CA 0.993 54.083 53.050 0.067 0.000 0.849 533 N CB -0.384 38.149 38.487 0.077 0.000 0.992 533 N HN 0.196 nan 8.380 nan 0.000 0.460 534 S N -0.067 115.613 115.700 -0.034 0.000 2.501 534 S HA 0.218 4.688 4.470 0.001 0.000 0.220 534 S C 0.772 175.298 174.600 -0.124 0.000 0.997 534 S CA -0.335 57.875 58.200 0.017 0.000 0.919 534 S CB 0.032 63.255 63.200 0.038 0.000 0.778 534 S HN 0.301 nan 8.310 nan 0.000 0.523 535 L N 2.525 123.444 121.223 -0.507 0.000 2.483 535 L HA 0.211 4.551 4.340 0.001 0.000 0.275 535 L C 0.369 177.079 176.870 -0.267 0.000 1.220 535 L CA -0.085 54.083 54.840 -1.121 0.000 0.833 535 L CB 0.161 41.263 42.059 -1.595 0.000 1.102 535 L HN 0.188 nan 8.230 nan 0.000 0.490 536 N N -0.266 118.469 118.700 0.059 0.000 2.542 536 N HA 0.113 4.853 4.740 0.001 0.000 0.288 536 N C -0.003 175.878 175.510 0.617 0.000 1.115 536 N CA -0.294 53.039 53.050 0.472 0.000 0.924 536 N CB 1.888 40.674 38.487 0.498 0.000 1.526 536 N HN 0.450 nan 8.380 nan 0.000 0.515 537 S N 1.872 117.867 115.700 0.492 0.000 2.440 537 S HA -0.096 4.375 4.470 0.001 0.000 0.238 537 S C 1.383 176.085 174.600 0.170 0.000 1.010 537 S CA 0.686 59.097 58.200 0.351 0.000 0.972 537 S CB -0.093 63.258 63.200 0.251 0.000 0.774 537 S HN 0.664 nan 8.310 nan 0.000 0.501 538 N N 0.525 119.309 118.700 0.141 0.000 2.415 538 N HA -0.022 4.719 4.740 0.001 0.000 0.176 538 N C -0.584 174.974 175.510 0.080 0.000 1.042 538 N CA 0.594 53.678 53.050 0.057 0.000 0.902 538 N CB 0.273 38.739 38.487 -0.035 0.000 0.986 538 N HN 0.310 nan 8.380 nan 0.000 0.447 539 D N -0.298 120.215 120.400 0.188 0.000 2.467 539 D HA 0.323 4.963 4.640 0.001 0.000 0.245 539 D C -0.390 176.031 176.300 0.202 0.000 1.038 539 D CA -0.501 53.571 54.000 0.121 0.000 1.038 539 D CB 2.187 42.990 40.800 0.005 0.000 1.278 539 D HN -0.288 nan 8.370 nan 0.000 0.564 540 V N 0.598 120.545 119.914 0.056 0.000 2.532 540 V HA 0.495 4.615 4.120 0.001 0.000 0.295 540 V C -0.562 175.589 176.094 0.095 0.000 1.041 540 V CA -0.584 61.805 62.300 0.149 0.000 0.926 540 V CB 0.907 32.755 31.823 0.043 0.000 0.992 540 V HN 0.348 nan 8.190 nan 0.000 0.457 541 F N 1.787 121.919 119.950 0.303 0.000 2.546 541 F HA 0.684 5.211 4.527 0.001 0.000 0.320 541 F C -0.196 175.768 175.800 0.273 0.000 1.076 541 F CA -0.960 57.220 58.000 0.300 0.000 0.928 541 F CB 2.276 41.470 39.000 0.324 0.000 1.189 541 F HN 0.140 nan 8.300 nan 0.000 0.465 542 V N 4.301 124.467 119.914 0.420 0.000 2.378 542 V HA 0.315 4.435 4.120 0.001 0.000 0.288 542 V C -0.530 175.808 176.094 0.407 0.000 1.016 542 V CA -0.695 61.812 62.300 0.345 0.000 0.840 542 V CB 1.779 33.724 31.823 0.203 0.000 0.994 542 V HN 0.590 nan 8.190 nan 0.000 0.431 543 L N 5.725 127.180 121.223 0.387 0.000 2.272 543 L HA 0.484 4.825 4.340 0.001 0.000 0.284 543 L C 0.306 177.335 176.870 0.264 0.000 1.045 543 L CA -0.363 54.679 54.840 0.336 0.000 0.842 543 L CB 0.744 43.035 42.059 0.387 0.000 1.224 543 L HN 0.631 nan 8.230 nan 0.000 0.430 544 K N 6.126 126.669 120.400 0.238 0.000 2.276 544 K HA 0.404 4.724 4.320 0.001 0.000 0.285 544 K C -0.869 175.804 176.600 0.121 0.000 1.062 544 K CA -0.507 55.877 56.287 0.161 0.000 0.918 544 K CB 0.757 33.366 32.500 0.182 0.000 1.055 544 K HN 0.596 nan 8.250 nan 0.000 0.477 545 L N 5.840 127.109 121.223 0.078 0.000 2.416 545 L HA 0.309 4.649 4.340 0.001 0.000 0.262 545 L C -1.576 175.318 176.870 0.039 0.000 1.093 545 L CA -2.322 52.553 54.840 0.059 0.000 0.801 545 L CB 0.898 42.984 42.059 0.045 0.000 1.191 545 L HN 0.523 nan 8.230 nan 0.000 0.459 546 P HA -0.164 nan 4.420 nan 0.000 0.222 546 P C 0.783 178.091 177.300 0.013 0.000 1.147 546 P CA 0.845 63.959 63.100 0.024 0.000 0.790 546 P CB 0.070 31.783 31.700 0.021 0.000 0.780 547 Q N -1.129 118.676 119.800 0.008 0.000 2.322 547 Q HA 0.034 4.374 4.340 0.001 0.000 0.203 547 Q C -0.266 175.728 176.000 -0.011 0.000 0.923 547 Q CA 0.058 55.859 55.803 -0.002 0.000 0.949 547 Q CB -0.751 27.984 28.738 -0.005 0.000 1.039 547 Q HN -0.004 nan 8.270 nan 0.000 0.496 548 N N 0.988 119.684 118.700 -0.007 0.000 2.756 548 N HA -0.148 4.593 4.740 0.001 0.000 0.248 548 N C -1.169 174.322 175.510 -0.032 0.000 1.062 548 N CA 1.297 54.338 53.050 -0.016 0.000 0.696 548 N CB -1.331 37.145 38.487 -0.019 0.000 0.946 548 N HN 0.762 nan 8.380 nan 0.000 0.548 549 S N -2.671 113.006 115.700 -0.039 0.000 2.705 549 S HA 0.972 5.443 4.470 0.001 0.000 0.280 549 S C 0.268 174.812 174.600 -0.094 0.000 1.174 549 S CA 0.102 58.255 58.200 -0.077 0.000 0.823 549 S CB 2.740 65.881 63.200 -0.098 0.000 1.162 549 S HN 0.928 nan 8.310 nan 0.000 0.487 550 G N -0.582 108.101 108.800 -0.194 0.000 2.344 550 G HA2 0.441 4.402 3.960 0.001 0.000 0.282 550 G HA3 0.441 4.402 3.960 0.001 0.000 0.282 550 G C -2.538 172.138 174.900 -0.374 0.000 1.281 550 G CA -0.729 44.230 45.100 -0.235 0.000 0.877 550 G HN 0.799 nan 8.290 nan 0.000 0.494 551 Y N -0.535 119.839 120.300 0.125 0.000 2.409 551 Y HA 0.708 5.259 4.550 0.001 0.000 0.343 551 Y C 0.370 176.344 175.900 0.124 0.000 0.973 551 Y CA -0.787 57.375 58.100 0.104 0.000 1.064 551 Y CB 2.222 40.759 38.460 0.128 0.000 1.207 551 Y HN 0.385 nan 8.280 nan 0.000 0.452 552 I N 2.481 123.178 120.570 0.212 0.000 2.307 552 I HA 0.100 4.271 4.170 0.001 0.000 0.289 552 I C -1.089 175.121 176.117 0.156 0.000 1.021 552 I CA -0.356 61.053 61.300 0.182 0.000 1.224 552 I CB 0.738 38.793 38.000 0.091 0.000 1.376 552 I HN 0.640 nan 8.210 nan 0.000 0.470 553 W N 8.298 129.595 121.300 -0.005 0.000 2.283 553 W HA 0.505 5.166 4.660 0.000 0.000 0.317 553 W C -0.960 175.556 176.519 -0.006 0.000 1.042 553 W CA -0.611 56.639 57.345 -0.157 0.000 1.348 553 W CB 0.929 30.204 29.460 -0.309 0.000 1.216 553 W HN 0.118 nan 8.180 nan 0.000 0.404 554 V N 7.883 127.540 119.914 -0.428 0.000 2.408 554 V HA 0.385 4.506 4.120 0.001 0.000 0.267 554 V C 1.175 176.784 176.094 -0.808 0.000 1.047 554 V CA -0.370 61.685 62.300 -0.408 0.000 0.937 554 V CB 0.126 31.792 31.823 -0.261 0.000 0.999 554 V HN 0.701 nan 8.190 nan 0.000 0.472 555 G N 3.728 112.143 108.800 -0.641 0.000 2.664 555 G HA2 0.151 4.111 3.960 0.001 0.000 0.242 555 G HA3 0.151 4.111 3.960 0.001 0.000 0.242 555 G C 0.736 175.460 174.900 -0.294 0.000 1.225 555 G CA -0.416 44.338 45.100 -0.576 0.000 0.849 555 G HN 0.745 nan 8.290 nan 0.000 0.581 556 K N 0.531 120.827 120.400 -0.173 0.000 2.148 556 K HA -0.048 4.273 4.320 0.001 0.000 0.204 556 K C 1.853 178.425 176.600 -0.046 0.000 1.050 556 K CA 1.079 57.312 56.287 -0.090 0.000 0.942 556 K CB 0.147 32.635 32.500 -0.021 0.000 0.724 556 K HN 0.458 nan 8.250 nan 0.000 0.446 557 G N 0.356 109.143 108.800 -0.021 0.000 4.291 557 G HA2 0.399 4.360 3.960 0.001 0.000 0.304 557 G HA3 0.399 4.360 3.960 0.001 0.000 0.304 557 G C -0.521 174.375 174.900 -0.007 0.000 1.264 557 G CA -0.307 44.792 45.100 -0.002 0.000 1.039 557 G HN 0.171 nan 8.290 nan 0.000 0.578 558 A N 0.792 123.594 122.820 -0.031 0.000 2.306 558 A HA 0.751 5.072 4.320 0.001 0.000 0.314 558 A C 0.724 178.289 177.584 -0.032 0.000 1.164 558 A CA -0.311 51.709 52.037 -0.028 0.000 0.822 558 A CB 0.824 19.798 19.000 -0.043 0.000 1.130 558 A HN 0.726 nan 8.150 nan 0.000 0.496 559 S N 1.195 116.878 115.700 -0.027 0.000 2.614 559 S HA 0.230 4.700 4.470 0.001 0.000 0.265 559 S C 0.876 175.455 174.600 -0.035 0.000 1.303 559 S CA -0.055 58.127 58.200 -0.029 0.000 1.000 559 S CB 1.048 64.230 63.200 -0.029 0.000 0.935 559 S HN 0.768 nan 8.310 nan 0.000 0.551 560 Q N 0.796 120.576 119.800 -0.034 0.000 2.170 560 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 560 Q C 1.525 177.503 176.000 -0.036 0.000 0.976 560 Q CA 1.958 57.740 55.803 -0.034 0.000 0.858 560 Q CB -0.593 28.126 28.738 -0.032 0.000 0.907 560 Q HN 0.870 nan 8.270 nan 0.000 0.433 561 E N 0.222 120.398 120.200 -0.040 0.000 2.153 561 E HA -0.159 4.192 4.350 0.001 0.000 0.194 561 E C 1.791 178.361 176.600 -0.051 0.000 0.988 561 E CA 1.356 57.728 56.400 -0.048 0.000 0.811 561 E CB -0.053 29.615 29.700 -0.053 0.000 0.746 561 E HN 0.517 nan 8.360 nan 0.000 0.466 562 E N 0.379 120.551 120.200 -0.046 0.000 2.152 562 E HA -0.167 4.184 4.350 0.001 0.000 0.192 562 E C 1.868 178.448 176.600 -0.035 0.000 0.983 562 E CA 0.698 57.070 56.400 -0.046 0.000 0.818 562 E CB 0.052 29.726 29.700 -0.043 0.000 0.758 562 E HN 0.273 nan 8.360 nan 0.000 0.467 563 E N 0.774 120.955 120.200 -0.030 0.000 2.106 563 E HA -0.153 4.197 4.350 0.001 0.000 0.192 563 E C 1.781 178.372 176.600 -0.014 0.000 0.984 563 E CA 0.807 57.194 56.400 -0.021 0.000 0.806 563 E CB 0.220 29.903 29.700 -0.028 0.000 0.750 563 E HN 0.041 nan 8.360 nan 0.000 0.458 564 K N -0.504 119.884 120.400 -0.021 0.000 2.057 564 K HA -0.101 4.219 4.320 0.001 0.000 0.207 564 K C 2.091 178.692 176.600 0.002 0.000 1.049 564 K CA 1.072 57.351 56.287 -0.013 0.000 0.931 564 K CB -0.222 32.260 32.500 -0.030 0.000 0.714 564 K HN 0.166 nan 8.250 nan 0.000 0.440 565 G N 1.065 109.851 108.800 -0.023 0.000 2.446 565 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 565 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 565 G C 1.593 176.507 174.900 0.024 0.000 1.168 565 G CA 1.076 46.165 45.100 -0.018 0.000 0.771 565 G HN 0.371 nan 8.290 nan 0.000 0.551 566 A N 1.139 123.961 122.820 0.005 0.000 1.873 566 A HA -0.133 4.187 4.320 0.001 0.000 0.218 566 A C 2.160 179.748 177.584 0.008 0.000 1.193 566 A CA 2.145 54.188 52.037 0.011 0.000 0.629 566 A CB -0.602 18.414 19.000 0.026 0.000 0.826 566 A HN 0.464 nan 8.150 nan 0.000 0.447 567 E N -2.091 118.119 120.200 0.017 0.000 2.265 567 E HA -0.202 4.149 4.350 0.001 0.000 0.196 567 E C 1.745 178.352 176.600 0.012 0.000 0.996 567 E CA 1.347 57.751 56.400 0.007 0.000 0.832 567 E CB -0.262 29.444 29.700 0.010 0.000 0.756 567 E HN 0.822 nan 8.360 nan 0.000 0.491 568 Y N 0.717 120.967 120.300 -0.083 0.000 2.206 568 Y HA -0.193 4.358 4.550 0.001 0.000 0.292 568 Y C 2.056 177.881 175.900 -0.125 0.000 1.123 568 Y CA 1.129 59.171 58.100 -0.097 0.000 1.142 568 Y CB -0.064 38.336 38.460 -0.100 0.000 1.006 568 Y HN -0.135 nan 8.280 nan 0.000 0.518 569 V N 0.493 120.347 119.914 -0.100 0.000 2.343 569 V HA -0.290 3.830 4.120 0.001 0.000 0.247 569 V C 2.677 178.596 176.094 -0.292 0.000 1.051 569 V CA 1.628 63.768 62.300 -0.266 0.000 1.036 569 V CB -2.058 29.561 31.823 -0.341 0.000 0.654 569 V HN 0.489 nan 8.190 nan 0.000 0.451 570 A N 1.734 124.437 122.820 -0.194 0.000 1.903 570 A HA -0.279 4.042 4.320 0.001 0.000 0.219 570 A C 2.573 180.055 177.584 -0.170 0.000 1.191 570 A CA 3.056 55.005 52.037 -0.146 0.000 0.638 570 A CB -1.067 17.883 19.000 -0.084 0.000 0.823 570 A HN 0.783 nan 8.150 nan 0.000 0.451 571 S N -0.713 114.858 115.700 -0.215 0.000 2.423 571 S HA -0.065 4.406 4.470 0.001 0.000 0.231 571 S C 1.664 176.109 174.600 -0.259 0.000 1.014 571 S CA 1.260 59.326 58.200 -0.224 0.000 0.965 571 S CB -0.710 62.344 63.200 -0.242 0.000 0.785 571 S HN 0.272 nan 8.310 nan 0.000 0.495 572 V N 1.837 121.545 119.914 -0.345 0.000 2.453 572 V HA 0.035 4.156 4.120 0.001 0.000 0.247 572 V C 2.170 178.166 176.094 -0.164 0.000 1.048 572 V CA 1.346 63.479 62.300 -0.279 0.000 1.049 572 V CB -0.775 30.861 31.823 -0.312 0.000 0.672 572 V HN 0.474 nan 8.190 nan 0.000 0.457 573 L N -0.795 120.329 121.223 -0.165 0.000 2.591 573 L HA 0.151 4.492 4.340 0.001 0.000 0.228 573 L C 0.828 177.650 176.870 -0.080 0.000 1.133 573 L CA 0.182 54.958 54.840 -0.106 0.000 0.880 573 L CB -0.557 41.433 42.059 -0.115 0.000 1.033 573 L HN 0.250 nan 8.230 nan 0.000 0.450 574 K N -0.142 120.200 120.400 -0.096 0.000 3.419 574 K HA -0.226 4.094 4.320 0.001 0.000 0.272 574 K C -0.467 176.097 176.600 -0.060 0.000 0.973 574 K CA 0.239 56.481 56.287 -0.075 0.000 0.749 574 K CB -1.609 30.855 32.500 -0.059 0.000 1.403 574 K HN 0.357 nan 8.250 nan 0.000 0.456 575 C N 1.242 120.502 119.300 -0.067 0.000 2.345 575 C HA 0.386 4.847 4.460 0.001 0.000 0.323 575 C C 0.112 175.069 174.990 -0.056 0.000 1.276 575 C CA -1.008 57.979 59.018 -0.052 0.000 1.543 575 C CB 0.703 28.418 27.740 -0.040 0.000 2.211 575 C HN 0.508 nan 8.230 nan 0.000 0.493 576 K N 4.419 124.785 120.400 -0.057 0.000 2.250 576 K HA 0.346 4.666 4.320 0.001 0.000 0.285 576 K C 0.390 176.942 176.600 -0.080 0.000 1.097 576 K CA 0.112 56.361 56.287 -0.063 0.000 0.913 576 K CB 0.420 32.884 32.500 -0.060 0.000 1.179 576 K HN 0.884 nan 8.250 nan 0.000 0.462 577 T N 1.468 115.982 114.554 -0.068 0.000 2.907 577 T HA 0.421 4.772 4.350 0.001 0.000 0.284 577 T C -0.383 174.272 174.700 -0.074 0.000 1.004 577 T CA -1.025 61.032 62.100 -0.071 0.000 1.063 577 T CB 1.282 70.135 68.868 -0.025 0.000 0.992 577 T HN 0.394 nan 8.240 nan 0.000 0.483 578 L N 2.030 123.194 121.223 -0.099 0.000 2.307 578 L HA 0.556 4.896 4.340 0.001 0.000 0.284 578 L C 0.264 177.151 176.870 0.029 0.000 1.023 578 L CA -0.850 53.963 54.840 -0.046 0.000 0.810 578 L CB 1.494 43.509 42.059 -0.073 0.000 1.231 578 L HN 0.768 nan 8.230 nan 0.000 0.423 579 R N 6.182 126.691 120.500 0.015 0.000 2.216 579 R HA 0.521 4.862 4.340 0.001 0.000 0.332 579 R C -0.987 175.304 176.300 -0.014 0.000 1.056 579 R CA -0.410 55.693 56.100 0.005 0.000 0.901 579 R CB 0.237 30.526 30.300 -0.019 0.000 1.039 579 R HN 0.760 nan 8.270 nan 0.000 0.456 580 I N 0.190 120.732 120.570 -0.046 0.000 2.646 580 I HA 0.485 4.656 4.170 0.001 0.000 0.299 580 I C -0.890 175.069 176.117 -0.262 0.000 1.036 580 I CA -1.122 60.100 61.300 -0.130 0.000 1.074 580 I CB 2.202 40.090 38.000 -0.186 0.000 1.258 580 I HN 0.499 nan 8.210 nan 0.000 0.430 581 Q N 2.684 122.323 119.800 -0.267 0.000 2.257 581 Q HA 0.289 4.629 4.340 0.001 0.000 0.262 581 Q C -0.658 175.097 176.000 -0.408 0.000 0.997 581 Q CA -0.784 54.796 55.803 -0.372 0.000 0.873 581 Q CB 1.912 30.521 28.738 -0.215 0.000 1.312 581 Q HN 0.745 nan 8.270 nan 0.000 0.450 582 E N 1.034 120.868 120.200 -0.611 0.000 2.480 582 E HA 0.087 4.438 4.350 0.001 0.000 0.258 582 E C 0.404 177.024 176.600 0.034 0.000 0.984 582 E CA 1.233 57.484 56.400 -0.247 0.000 0.930 582 E CB -0.098 29.417 29.700 -0.309 0.000 0.936 582 E HN 0.812 nan 8.360 nan 0.000 0.466 583 G N 4.483 113.419 108.800 0.226 0.000 2.258 583 G HA2 -0.277 3.683 3.960 0.001 0.000 0.233 583 G HA3 -0.277 3.683 3.960 0.001 0.000 0.233 583 G C 0.691 175.679 174.900 0.146 0.000 1.006 583 G CA 0.315 45.531 45.100 0.194 0.000 0.620 583 G HN 0.579 nan 8.290 nan 0.000 0.511 584 E N 1.198 121.444 120.200 0.077 0.000 2.585 584 E HA 0.400 4.750 4.350 0.001 0.000 0.206 584 E C 0.081 176.687 176.600 0.010 0.000 1.007 584 E CA -0.123 56.301 56.400 0.039 0.000 1.028 584 E CB 0.336 30.029 29.700 -0.012 0.000 1.087 584 E HN 0.654 nan 8.360 nan 0.000 0.455 585 E N 2.112 122.338 120.200 0.044 0.000 2.376 585 E HA 0.097 4.447 4.350 0.001 0.000 0.266 585 E C -1.953 174.628 176.600 -0.031 0.000 1.009 585 E CA -1.323 55.001 56.400 -0.126 0.000 0.902 585 E CB 0.119 29.649 29.700 -0.284 0.000 0.972 585 E HN 0.098 nan 8.360 nan 0.000 0.439 586 P HA 0.021 nan 4.420 nan 0.000 0.275 586 P C 0.111 177.429 177.300 0.030 0.000 1.266 586 P CA -0.230 62.874 63.100 0.005 0.000 0.793 586 P CB 0.863 32.580 31.700 0.028 0.000 1.074 587 E N -0.351 119.920 120.200 0.118 0.000 2.371 587 E HA -0.128 4.222 4.350 0.001 0.000 0.194 587 E C 1.775 178.458 176.600 0.138 0.000 1.012 587 E CA 0.869 57.391 56.400 0.202 0.000 0.860 587 E CB -0.279 29.528 29.700 0.180 0.000 0.811 587 E HN 0.550 nan 8.360 nan 0.000 0.502 588 E N -1.058 119.191 120.200 0.082 0.000 2.285 588 E HA -0.135 4.215 4.350 0.001 0.000 0.194 588 E C 1.561 178.146 176.600 -0.025 0.000 0.997 588 E CA 0.370 56.823 56.400 0.088 0.000 0.845 588 E CB -0.183 29.626 29.700 0.182 0.000 0.782 588 E HN 0.389 nan 8.360 nan 0.000 0.491 589 F N -0.294 119.363 119.950 -0.488 0.000 2.134 589 F HA -0.184 4.343 4.527 0.000 0.000 0.299 589 F C 1.349 176.833 175.800 -0.527 0.000 1.097 589 F CA 1.658 59.147 58.000 -0.852 0.000 1.264 589 F CB -0.150 38.077 39.000 -1.288 0.000 1.001 589 F HN 0.092 nan 8.300 nan 0.000 0.479 590 W N 0.384 121.553 121.300 -0.219 0.000 2.388 590 W HA -0.105 4.555 4.660 0.001 0.000 0.294 590 W C 2.107 178.500 176.519 -0.211 0.000 1.212 590 W CA 0.777 57.967 57.345 -0.257 0.000 1.271 590 W CB -0.747 28.658 29.460 -0.091 0.000 1.126 590 W HN -0.042 nan 8.180 nan 0.000 0.535 591 N N -0.001 118.745 118.700 0.076 0.000 2.223 591 N HA -0.149 4.592 4.740 0.001 0.000 0.185 591 N C 1.612 177.111 175.510 -0.018 0.000 1.016 591 N CA 1.857 54.930 53.050 0.038 0.000 0.863 591 N CB -0.503 38.018 38.487 0.056 0.000 0.983 591 N HN -0.088 nan 8.380 nan 0.000 0.429 592 S N -0.120 115.535 115.700 -0.076 0.000 2.461 592 S HA 0.127 4.598 4.470 0.001 0.000 0.228 592 S C 1.513 176.029 174.600 -0.141 0.000 1.005 592 S CA 0.435 58.589 58.200 -0.078 0.000 0.942 592 S CB 0.055 63.237 63.200 -0.031 0.000 0.776 592 S HN 0.265 nan 8.310 nan 0.000 0.514 593 L N 0.860 121.942 121.223 -0.235 0.000 2.591 593 L HA 0.247 4.587 4.340 0.001 0.000 0.228 593 L C 1.363 178.174 176.870 -0.099 0.000 1.133 593 L CA 0.176 54.884 54.840 -0.219 0.000 0.880 593 L CB -0.419 41.424 42.059 -0.359 0.000 1.033 593 L HN 0.450 nan 8.230 nan 0.000 0.450 594 G N 0.376 109.141 108.800 -0.058 0.000 2.212 594 G HA2 0.010 3.971 3.960 0.001 0.000 0.255 594 G HA3 0.010 3.971 3.960 0.001 0.000 0.255 594 G C 0.459 175.352 174.900 -0.012 0.000 1.062 594 G CA 0.035 45.120 45.100 -0.025 0.000 0.815 594 G HN 0.813 nan 8.290 nan 0.000 0.497 595 G N -1.312 107.495 108.800 0.012 0.000 2.617 595 G HA2 0.291 4.252 3.960 0.001 0.000 0.686 595 G HA3 0.291 4.252 3.960 0.001 0.000 0.686 595 G C -0.361 174.533 174.900 -0.010 0.000 1.214 595 G CA 0.109 45.213 45.100 0.006 0.000 0.796 595 G HN 1.056 nan 8.290 nan 0.000 0.654 596 K N 1.305 121.611 120.400 -0.157 0.000 2.316 596 K HA 0.392 4.712 4.320 0.001 0.000 0.289 596 K C 0.291 176.698 176.600 -0.322 0.000 1.070 596 K CA -0.209 55.773 56.287 -0.508 0.000 0.928 596 K CB 0.210 32.041 32.500 -1.116 0.000 1.039 596 K HN 0.454 nan 8.250 nan 0.000 0.480 597 K N 2.945 123.218 120.400 -0.211 0.000 2.295 597 K HA 0.206 4.527 4.320 0.001 0.000 0.239 597 K C -1.028 175.547 176.600 -0.042 0.000 0.991 597 K CA -1.054 55.174 56.287 -0.098 0.000 0.845 597 K CB 1.164 33.648 32.500 -0.027 0.000 1.197 597 K HN 0.529 nan 8.250 nan 0.000 0.441 598 D N 1.917 122.287 120.400 -0.050 0.000 2.358 598 D HA 0.108 4.748 4.640 0.001 0.000 0.258 598 D C -0.385 175.907 176.300 -0.013 0.000 1.223 598 D CA 0.424 54.376 54.000 -0.080 0.000 0.886 598 D CB 0.036 40.776 40.800 -0.100 0.000 1.120 598 D HN 0.247 nan 8.370 nan 0.000 0.482 599 Y N -0.258 120.024 120.300 -0.029 0.000 2.679 599 Y HA 0.483 5.033 4.550 0.001 0.000 0.331 599 Y C 0.266 176.167 175.900 0.001 0.000 1.183 599 Y CA -1.366 56.718 58.100 -0.025 0.000 1.290 599 Y CB 0.192 38.617 38.460 -0.058 0.000 1.489 599 Y HN 0.079 nan 8.280 nan 0.000 0.583 600 Q N 1.170 121.100 119.800 0.216 0.000 2.276 600 Q HA 0.331 4.672 4.340 0.001 0.000 0.267 600 Q C -0.599 175.457 176.000 0.094 0.000 1.135 600 Q CA 0.355 56.220 55.803 0.103 0.000 0.910 600 Q CB 0.477 29.281 28.738 0.111 0.000 1.271 600 Q HN 0.689 nan 8.270 nan 0.000 0.417 601 T N 0.812 115.346 114.554 -0.034 0.000 2.792 601 T HA 0.675 5.025 4.350 0.001 0.000 0.303 601 T C -1.501 173.188 174.700 -0.017 0.000 1.310 601 T CA -0.269 61.814 62.100 -0.029 0.000 1.007 601 T CB 1.697 70.510 68.868 -0.093 0.000 1.335 601 T HN 0.653 nan 8.240 nan 0.000 0.504 602 S N 1.540 117.244 115.700 0.008 0.000 2.636 602 S HA 0.558 5.028 4.470 0.001 0.000 0.266 602 S C -2.622 172.020 174.600 0.069 0.000 1.147 602 S CA -0.846 57.389 58.200 0.058 0.000 0.815 602 S CB 0.918 64.190 63.200 0.121 0.000 1.119 602 S HN 0.423 nan 8.310 nan 0.000 0.470 603 P HA -0.022 nan 4.420 nan 0.000 0.216 603 P C 1.473 178.851 177.300 0.129 0.000 1.153 603 P CA 0.850 64.011 63.100 0.101 0.000 0.858 603 P CB 0.024 31.788 31.700 0.106 0.000 0.789 604 L N -1.877 119.458 121.223 0.186 0.000 2.341 604 L HA 0.019 4.359 4.340 0.001 0.000 0.214 604 L C 2.155 179.106 176.870 0.136 0.000 1.115 604 L CA 1.259 56.248 54.840 0.249 0.000 0.820 604 L CB -0.821 41.518 42.059 0.466 0.000 0.944 604 L HN -0.111 nan 8.230 nan 0.000 0.452 605 L N -1.528 119.693 121.223 -0.002 0.000 2.095 605 L HA -0.115 4.225 4.340 0.001 0.000 0.204 605 L C 2.336 179.203 176.870 -0.005 0.000 1.080 605 L CA 0.772 55.538 54.840 -0.124 0.000 0.759 605 L CB -0.469 41.449 42.059 -0.234 0.000 0.914 605 L HN 0.237 nan 8.230 nan 0.000 0.439 606 E N -0.500 119.722 120.200 0.037 0.000 2.086 606 E HA -0.213 4.137 4.350 0.001 0.000 0.200 606 E C 1.020 177.648 176.600 0.046 0.000 1.012 606 E CA 1.456 57.888 56.400 0.053 0.000 0.812 606 E CB -0.063 29.673 29.700 0.059 0.000 0.743 606 E HN 0.249 nan 8.360 nan 0.000 0.453 607 T N -1.023 113.570 114.554 0.065 0.000 2.849 607 T HA 0.034 4.385 4.350 0.001 0.000 0.284 607 T C 0.697 175.437 174.700 0.067 0.000 1.004 607 T CA -0.162 61.981 62.100 0.071 0.000 1.021 607 T CB 1.450 70.379 68.868 0.101 0.000 1.013 607 T HN 0.067 nan 8.240 nan 0.000 0.527 608 Q N 1.252 121.086 119.800 0.057 0.000 2.373 608 Q HA 0.373 4.714 4.340 0.001 0.000 0.210 608 Q C 0.894 176.930 176.000 0.060 0.000 0.913 608 Q CA 0.056 55.885 55.803 0.044 0.000 0.911 608 Q CB 0.014 28.764 28.738 0.020 0.000 1.040 608 Q HN 0.876 nan 8.270 nan 0.000 0.521 609 A N 1.663 124.526 122.820 0.072 0.000 2.622 609 A HA -0.197 4.124 4.320 0.001 0.000 0.235 609 A C 0.816 178.433 177.584 0.055 0.000 1.013 609 A CA 1.104 53.176 52.037 0.059 0.000 0.765 609 A CB 0.018 19.067 19.000 0.082 0.000 0.921 609 A HN 0.647 nan 8.150 nan 0.000 0.506 610 E N 1.508 121.706 120.200 -0.002 0.000 2.140 610 E HA -0.086 4.265 4.350 0.001 0.000 0.191 610 E C 0.693 177.232 176.600 -0.101 0.000 0.973 610 E CA 0.556 56.942 56.400 -0.024 0.000 0.829 610 E CB -0.251 29.423 29.700 -0.042 0.000 0.781 610 E HN 0.673 nan 8.360 nan 0.000 0.466 611 D N 1.300 121.575 120.400 -0.208 0.000 2.897 611 D HA -0.275 4.365 4.640 0.001 0.000 0.560 611 D C 0.074 175.949 176.300 -0.709 0.000 0.994 611 D CA 2.484 56.161 54.000 -0.540 0.000 1.576 611 D CB -0.854 39.520 40.800 -0.710 0.000 0.580 611 D HN 0.594 nan 8.370 nan 0.000 0.491 612 H N -0.252 118.668 119.070 -0.250 0.000 2.418 612 H HA 0.406 4.963 4.556 0.001 0.000 0.238 612 H C -2.245 173.020 175.328 -0.105 0.000 1.403 612 H CA -1.683 54.181 56.048 -0.307 0.000 1.419 612 H CB 0.556 29.869 29.762 -0.750 0.000 1.463 612 H HN 0.103 nan 8.280 nan 0.000 0.515 613 P HA 0.033 nan 4.420 nan 0.000 0.268 613 P C -2.391 174.933 177.300 0.039 0.000 1.204 613 P CA -1.168 61.959 63.100 0.046 0.000 0.768 613 P CB 0.617 32.331 31.700 0.022 0.000 0.842 614 P HA 0.103 nan 4.420 nan 0.000 0.266 614 P C -0.327 177.032 177.300 0.097 0.000 1.195 614 P CA 0.418 63.467 63.100 -0.085 0.000 0.768 614 P CB 0.713 32.284 31.700 -0.216 0.000 0.838 615 R N 1.708 122.192 120.500 -0.027 0.000 2.534 615 R HA 0.591 4.932 4.340 0.001 0.000 0.301 615 R C -0.702 175.333 176.300 -0.440 0.000 0.961 615 R CA -1.065 54.941 56.100 -0.157 0.000 0.871 615 R CB 1.553 31.812 30.300 -0.069 0.000 1.170 615 R HN 0.352 nan 8.270 nan 0.000 0.446 616 L N 3.346 124.124 121.223 -0.742 0.000 2.322 616 L HA 0.499 4.839 4.340 0.001 0.000 0.281 616 L C -1.577 174.909 176.870 -0.641 0.000 1.014 616 L CA -0.472 53.941 54.840 -0.712 0.000 0.815 616 L CB 1.017 42.417 42.059 -1.097 0.000 1.247 616 L HN 0.484 nan 8.230 nan 0.000 0.421 617 Y N 2.328 122.564 120.300 -0.107 0.000 2.446 617 Y HA 0.690 5.240 4.550 0.001 0.000 0.345 617 Y C 0.652 176.547 175.900 -0.010 0.000 0.984 617 Y CA -0.889 57.185 58.100 -0.042 0.000 1.058 617 Y CB 2.182 40.626 38.460 -0.027 0.000 1.220 617 Y HN 0.671 nan 8.280 nan 0.000 0.455 618 G N 1.345 110.228 108.800 0.138 0.000 2.347 618 G HA2 0.468 4.429 3.960 0.001 0.000 0.314 618 G HA3 0.468 4.429 3.960 0.001 0.000 0.314 618 G C -1.226 173.702 174.900 0.046 0.000 1.126 618 G CA -0.433 44.725 45.100 0.096 0.000 0.929 618 G HN 0.762 nan 8.290 nan 0.000 0.441 619 C N 2.119 121.452 119.300 0.055 0.000 2.264 619 C HA 0.813 5.274 4.460 0.001 0.000 0.324 619 C C 0.629 175.606 174.990 -0.022 0.000 1.267 619 C CA -0.800 58.169 59.018 -0.082 0.000 1.618 619 C CB -0.088 27.725 27.740 0.122 0.000 2.278 619 C HN 0.718 nan 8.230 nan 0.000 0.499 620 S N 1.535 117.111 115.700 -0.207 0.000 2.618 620 S HA 0.599 5.069 4.470 0.001 0.000 0.277 620 S C -0.184 174.408 174.600 -0.012 0.000 1.138 620 S CA -0.621 57.571 58.200 -0.014 0.000 0.844 620 S CB 1.074 64.276 63.200 0.003 0.000 1.127 620 S HN 0.924 nan 8.310 nan 0.000 0.474 621 N N 0.562 119.345 118.700 0.137 0.000 2.305 621 N HA 0.180 4.920 4.740 0.001 0.000 0.248 621 N C 0.814 176.377 175.510 0.089 0.000 1.290 621 N CA -0.476 52.665 53.050 0.152 0.000 0.873 621 N CB 0.132 38.781 38.487 0.269 0.000 1.261 621 N HN 0.587 nan 8.380 nan 0.000 0.504 622 K N 0.176 120.612 120.400 0.061 0.000 2.283 622 K HA -0.074 4.247 4.320 0.001 0.000 0.202 622 K C 1.087 177.710 176.600 0.038 0.000 1.048 622 K CA 1.694 58.010 56.287 0.048 0.000 0.948 622 K CB -0.307 32.219 32.500 0.043 0.000 0.742 622 K HN 0.199 nan 8.250 nan 0.000 0.458 623 T N -3.211 111.363 114.554 0.032 0.000 3.219 623 T HA 0.388 4.738 4.350 0.001 0.000 0.249 623 T C 1.307 176.026 174.700 0.033 0.000 1.099 623 T CA -0.029 62.087 62.100 0.026 0.000 0.988 623 T CB 0.340 69.217 68.868 0.016 0.000 0.999 623 T HN 0.529 nan 8.240 nan 0.000 0.550 624 G N 1.824 110.650 108.800 0.044 0.000 3.922 624 G HA2 -0.222 3.738 3.960 0.001 0.000 0.208 624 G HA3 -0.222 3.738 3.960 0.001 0.000 0.208 624 G C 0.176 175.117 174.900 0.067 0.000 1.491 624 G CA -0.559 44.570 45.100 0.049 0.000 1.017 624 G HN 0.566 nan 8.290 nan 0.000 0.603 625 R N 0.604 121.143 120.500 0.065 0.000 2.582 625 R HA 0.504 4.844 4.340 0.001 0.000 0.271 625 R C -0.418 175.958 176.300 0.126 0.000 1.078 625 R CA -0.851 55.304 56.100 0.091 0.000 1.127 625 R CB 0.120 30.458 30.300 0.064 0.000 1.038 625 R HN 0.356 nan 8.270 nan 0.000 0.500 626 F N 3.606 123.567 119.950 0.018 0.000 2.438 626 F HA 0.216 4.743 4.527 0.001 0.000 0.360 626 F C -0.133 175.682 175.800 0.025 0.000 1.118 626 F CA -0.586 57.426 58.000 0.021 0.000 1.164 626 F CB 0.486 39.495 39.000 0.015 0.000 1.131 626 F HN 0.141 nan 8.300 nan 0.000 0.527 627 V N 6.115 125.731 119.914 -0.495 0.000 2.495 627 V HA 0.578 4.698 4.120 0.001 0.000 0.298 627 V C -0.419 175.354 176.094 -0.535 0.000 1.031 627 V CA -0.940 61.121 62.300 -0.398 0.000 0.871 627 V CB 1.488 33.217 31.823 -0.158 0.000 0.988 627 V HN 0.654 nan 8.190 nan 0.000 0.432 628 I N 5.035 125.374 120.570 -0.386 0.000 2.315 628 I HA 0.565 4.736 4.170 0.001 0.000 0.291 628 I C 0.140 176.234 176.117 -0.039 0.000 1.006 628 I CA -0.169 61.001 61.300 -0.216 0.000 1.265 628 I CB 1.408 39.323 38.000 -0.142 0.000 1.387 628 I HN 0.981 nan 8.210 nan 0.000 0.475 629 E N 5.500 125.719 120.200 0.033 0.000 2.293 629 E HA 0.431 4.781 4.350 0.001 0.000 0.270 629 E C -1.123 175.575 176.600 0.163 0.000 0.879 629 E CA -0.944 55.514 56.400 0.098 0.000 0.756 629 E CB 2.154 31.876 29.700 0.037 0.000 1.208 629 E HN 0.495 nan 8.360 nan 0.000 0.428 630 E N 2.985 123.284 120.200 0.165 0.000 2.354 630 E HA 0.126 4.476 4.350 0.001 0.000 0.269 630 E C -0.231 176.333 176.600 -0.060 0.000 1.036 630 E CA -0.738 55.647 56.400 -0.025 0.000 0.876 630 E CB 0.732 30.386 29.700 -0.077 0.000 1.009 630 E HN 0.447 nan 8.360 nan 0.000 0.416 631 I N 6.610 127.101 120.570 -0.130 0.000 2.452 631 I HA 0.148 4.318 4.170 0.001 0.000 0.287 631 I C -1.895 174.210 176.117 -0.019 0.000 1.079 631 I CA -2.237 59.032 61.300 -0.050 0.000 1.387 631 I CB 0.014 37.988 38.000 -0.042 0.000 1.404 631 I HN 0.378 nan 8.210 nan 0.000 0.522 632 P HA 0.442 nan 4.420 nan 0.000 0.282 632 P C 0.276 177.601 177.300 0.041 0.000 1.249 632 P CA 0.256 63.369 63.100 0.022 0.000 0.806 632 P CB 1.393 33.105 31.700 0.021 0.000 0.984 633 G N 2.130 110.950 108.800 0.034 0.000 2.593 633 G HA2 -0.150 3.811 3.960 0.001 0.000 0.237 633 G HA3 -0.150 3.811 3.960 0.001 0.000 0.237 633 G C -0.671 174.241 174.900 0.020 0.000 1.312 633 G CA -0.591 44.521 45.100 0.020 0.000 0.896 633 G HN 0.698 nan 8.290 nan 0.000 0.574 634 E N 0.414 120.594 120.200 -0.034 0.000 2.392 634 E HA 0.433 4.783 4.350 0.001 0.000 0.264 634 E C 0.046 176.617 176.600 -0.048 0.000 1.024 634 E CA 0.493 56.816 56.400 -0.129 0.000 0.903 634 E CB 0.554 30.172 29.700 -0.137 0.000 0.963 634 E HN 0.701 nan 8.360 nan 0.000 0.432 635 F N -0.762 119.165 119.950 -0.039 0.000 2.507 635 F HA 0.716 5.244 4.527 0.001 0.000 0.327 635 F C 0.001 175.840 175.800 0.064 0.000 1.068 635 F CA -0.895 57.101 58.000 -0.005 0.000 0.965 635 F CB 1.431 40.414 39.000 -0.029 0.000 1.192 635 F HN 0.363 nan 8.300 nan 0.000 0.476 636 T N -1.894 112.903 114.554 0.406 0.000 2.804 636 T HA 0.256 4.607 4.350 0.001 0.000 0.290 636 T C 0.552 175.519 174.700 0.445 0.000 1.099 636 T CA -0.657 61.703 62.100 0.434 0.000 1.011 636 T CB 1.624 70.580 68.868 0.147 0.000 1.291 636 T HN 0.832 nan 8.240 nan 0.000 0.523 637 Q N -0.005 119.874 119.800 0.131 0.000 2.112 637 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 637 Q C 0.974 176.839 176.000 -0.224 0.000 0.987 637 Q CA 2.287 57.873 55.803 -0.361 0.000 0.858 637 Q CB -0.331 28.001 28.738 -0.677 0.000 0.905 637 Q HN 0.640 nan 8.270 nan 0.000 0.420 638 D N 0.207 120.521 120.400 -0.143 0.000 2.348 638 D HA -0.094 4.547 4.640 0.001 0.000 0.216 638 D C 0.800 177.087 176.300 -0.022 0.000 0.970 638 D CA 0.591 54.531 54.000 -0.101 0.000 0.889 638 D CB -0.095 40.635 40.800 -0.118 0.000 0.912 638 D HN 0.279 nan 8.370 nan 0.000 0.524 639 D N -0.067 120.349 120.400 0.026 0.000 2.317 639 D HA -0.014 4.627 4.640 0.001 0.000 0.211 639 D C 0.586 176.894 176.300 0.014 0.000 0.966 639 D CA 0.157 54.189 54.000 0.054 0.000 0.876 639 D CB 0.240 41.119 40.800 0.131 0.000 0.927 639 D HN 0.259 nan 8.370 nan 0.000 0.519 640 L N 1.619 122.798 121.223 -0.074 0.000 2.515 640 L HA 0.161 4.501 4.340 0.001 0.000 0.281 640 L C 0.587 177.431 176.870 -0.042 0.000 1.131 640 L CA -0.584 54.097 54.840 -0.265 0.000 0.905 640 L CB 0.379 41.918 42.059 -0.867 0.000 1.246 640 L HN -0.147 nan 8.230 nan 0.000 0.463 641 A N 3.151 126.037 122.820 0.109 0.000 2.473 641 A HA 0.013 4.334 4.320 0.001 0.000 0.282 641 A C 1.394 179.190 177.584 0.353 0.000 1.163 641 A CA -0.195 51.962 52.037 0.199 0.000 0.827 641 A CB -0.064 19.033 19.000 0.163 0.000 1.098 641 A HN 0.906 nan 8.150 nan 0.000 0.515 642 E N 2.024 122.422 120.200 0.330 0.000 2.187 642 E HA -0.246 4.104 4.350 0.001 0.000 0.199 642 E C 0.785 177.504 176.600 0.198 0.000 1.004 642 E CA 1.743 58.346 56.400 0.338 0.000 0.813 642 E CB 0.151 30.011 29.700 0.267 0.000 0.736 642 E HN 0.879 nan 8.360 nan 0.000 0.468 643 D N -0.639 119.859 120.400 0.163 0.000 2.368 643 D HA 0.047 4.687 4.640 0.001 0.000 0.218 643 D C -0.060 176.304 176.300 0.108 0.000 1.112 643 D CA -0.010 54.052 54.000 0.103 0.000 0.834 643 D CB 0.201 41.051 40.800 0.083 0.000 0.953 643 D HN -0.007 nan 8.370 nan 0.000 0.505 644 D N -0.569 119.927 120.400 0.160 0.000 2.837 644 D HA 0.364 5.004 4.640 0.001 0.000 0.294 644 D C -0.639 175.785 176.300 0.207 0.000 1.158 644 D CA -0.668 53.430 54.000 0.164 0.000 1.073 644 D CB 2.183 43.078 40.800 0.157 0.000 1.419 644 D HN -0.223 nan 8.370 nan 0.000 0.584 645 V N 1.390 121.435 119.914 0.219 0.000 2.513 645 V HA 0.448 4.569 4.120 0.001 0.000 0.299 645 V C -0.332 175.939 176.094 0.295 0.000 1.035 645 V CA -0.599 61.849 62.300 0.246 0.000 0.889 645 V CB 1.614 33.554 31.823 0.196 0.000 0.988 645 V HN 0.365 nan 8.190 nan 0.000 0.440 646 M N 5.400 125.236 119.600 0.394 0.000 2.311 646 M HA 0.528 5.009 4.480 0.001 0.000 0.325 646 M C -0.852 175.627 176.300 0.298 0.000 1.061 646 M CA -0.497 55.004 55.300 0.334 0.000 0.957 646 M CB 1.652 34.456 32.600 0.339 0.000 1.646 646 M HN 0.395 nan 8.290 nan 0.000 0.434 647 L N 4.277 125.643 121.223 0.238 0.000 2.272 647 L HA 0.456 4.797 4.340 0.001 0.000 0.289 647 L C -1.012 175.989 176.870 0.219 0.000 1.032 647 L CA -0.816 54.147 54.840 0.206 0.000 0.810 647 L CB 1.368 43.497 42.059 0.117 0.000 1.205 647 L HN 0.516 nan 8.230 nan 0.000 0.422 648 L N 4.477 125.844 121.223 0.241 0.000 2.295 648 L HA 0.343 4.684 4.340 0.001 0.000 0.281 648 L C -0.483 176.467 176.870 0.133 0.000 1.018 648 L CA -0.265 54.675 54.840 0.166 0.000 0.841 648 L CB 1.227 43.477 42.059 0.317 0.000 1.218 648 L HN 0.397 nan 8.230 nan 0.000 0.424 649 D N 4.070 124.499 120.400 0.048 0.000 2.393 649 D HA 0.340 4.981 4.640 0.001 0.000 0.232 649 D C 0.653 176.948 176.300 -0.008 0.000 1.192 649 D CA 0.257 54.274 54.000 0.029 0.000 0.882 649 D CB 1.392 42.246 40.800 0.090 0.000 1.038 649 D HN 0.618 nan 8.370 nan 0.000 0.499 650 A N 5.449 128.232 122.820 -0.061 0.000 2.370 650 A HA 0.150 4.471 4.320 0.001 0.000 0.238 650 A C 1.446 179.052 177.584 0.037 0.000 1.289 650 A CA -0.089 51.778 52.037 -0.285 0.000 0.885 650 A CB -1.105 17.695 19.000 -0.333 0.000 0.961 650 A HN 0.904 nan 8.150 nan 0.000 0.499 651 W N 0.382 121.632 121.300 -0.083 0.000 0.513 651 W HA -0.505 4.156 4.660 0.001 0.000 0.215 651 W C 1.251 177.742 176.519 -0.048 0.000 0.928 651 W CA 2.535 59.845 57.345 -0.058 0.000 0.473 651 W CB -1.400 28.010 29.460 -0.084 0.000 1.889 651 W HN 0.615 nan 8.180 nan 0.000 0.736 652 E N 2.026 122.156 120.200 -0.116 0.000 2.418 652 E HA 0.005 4.356 4.350 0.001 0.000 0.197 652 E C 0.885 177.395 176.600 -0.150 0.000 1.026 652 E CA 1.271 57.557 56.400 -0.190 0.000 0.862 652 E CB 0.102 29.843 29.700 0.069 0.000 0.799 652 E HN 0.325 nan 8.360 nan 0.000 0.518 653 Q N 0.088 119.817 119.800 -0.118 0.000 2.479 653 Q HA 0.446 4.787 4.340 0.001 0.000 0.276 653 Q C -1.926 173.939 176.000 -0.224 0.000 0.989 653 Q CA -0.498 55.183 55.803 -0.204 0.000 0.864 653 Q CB 1.911 30.522 28.738 -0.212 0.000 1.444 653 Q HN 0.203 nan 8.270 nan 0.000 0.388 654 I N 3.275 123.665 120.570 -0.301 0.000 2.389 654 I HA 0.403 4.573 4.170 0.001 0.000 0.288 654 I C -0.996 174.952 176.117 -0.282 0.000 0.999 654 I CA -0.578 60.597 61.300 -0.209 0.000 1.129 654 I CB 0.908 38.809 38.000 -0.165 0.000 1.288 654 I HN 0.469 nan 8.210 nan 0.000 0.444 655 F N 6.410 126.398 119.950 0.064 0.000 2.404 655 F HA 0.503 5.031 4.527 0.001 0.000 0.339 655 F C 0.260 176.092 175.800 0.054 0.000 1.105 655 F CA -0.498 57.548 58.000 0.076 0.000 1.087 655 F CB 1.294 40.420 39.000 0.210 0.000 1.143 655 F HN 0.212 nan 8.300 nan 0.000 0.491 656 I N 2.997 123.675 120.570 0.179 0.000 2.359 656 I HA 0.122 4.293 4.170 0.001 0.000 0.284 656 I C -1.181 175.009 176.117 0.121 0.000 1.018 656 I CA -0.471 60.911 61.300 0.136 0.000 1.173 656 I CB 0.757 38.788 38.000 0.051 0.000 1.326 656 I HN 0.629 nan 8.210 nan 0.000 0.462 657 W N 8.865 130.146 121.300 -0.032 0.000 2.332 657 W HA 0.570 5.230 4.660 0.001 0.000 0.306 657 W C -0.820 175.677 176.519 -0.036 0.000 1.149 657 W CA -0.466 56.813 57.345 -0.109 0.000 1.271 657 W CB 0.691 30.110 29.460 -0.067 0.000 1.243 657 W HN 0.285 nan 8.180 nan 0.000 0.459 658 I N 7.464 127.718 120.570 -0.527 0.000 2.304 658 I HA 0.317 4.488 4.170 0.001 0.000 0.291 658 I C 1.214 176.779 176.117 -0.919 0.000 1.018 658 I CA -0.624 60.383 61.300 -0.488 0.000 1.260 658 I CB 0.596 38.411 38.000 -0.308 0.000 1.390 658 I HN 0.578 nan 8.210 nan 0.000 0.475 659 G N 4.349 112.748 108.800 -0.669 0.000 2.527 659 G HA2 0.104 4.064 3.960 0.001 0.000 0.248 659 G HA3 0.104 4.064 3.960 0.001 0.000 0.248 659 G C 0.893 175.593 174.900 -0.334 0.000 1.231 659 G CA -0.588 44.168 45.100 -0.574 0.000 0.838 659 G HN 0.883 nan 8.290 nan 0.000 0.570 660 K N -0.430 119.808 120.400 -0.269 0.000 2.442 660 K HA -0.035 4.286 4.320 0.001 0.000 0.198 660 K C 0.155 176.702 176.600 -0.089 0.000 1.044 660 K CA 1.570 57.756 56.287 -0.168 0.000 0.948 660 K CB 0.372 32.797 32.500 -0.124 0.000 0.762 660 K HN 0.300 nan 8.250 nan 0.000 0.472 661 D N 0.555 120.922 120.400 -0.055 0.000 2.571 661 D HA 0.191 4.831 4.640 0.001 0.000 0.239 661 D C -0.538 175.761 176.300 -0.003 0.000 1.267 661 D CA -0.128 53.862 54.000 -0.016 0.000 0.823 661 D CB 0.967 41.775 40.800 0.014 0.000 1.056 661 D HN 0.342 nan 8.370 nan 0.000 0.494 662 A N 0.696 123.503 122.820 -0.022 0.000 2.340 662 A HA 0.348 4.668 4.320 0.001 0.000 0.268 662 A C 0.549 178.132 177.584 -0.001 0.000 1.100 662 A CA -0.376 51.664 52.037 0.005 0.000 0.803 662 A CB 0.412 19.410 19.000 -0.004 0.000 1.043 662 A HN -0.003 nan 8.150 nan 0.000 0.488 663 N N 0.836 119.550 118.700 0.022 0.000 2.381 663 N HA 0.060 4.800 4.740 0.001 0.000 0.241 663 N C 0.960 176.462 175.510 -0.013 0.000 1.279 663 N CA -0.143 52.913 53.050 0.010 0.000 0.896 663 N CB 0.509 39.013 38.487 0.028 0.000 1.118 663 N HN 0.675 nan 8.380 nan 0.000 0.438 664 E N 0.335 120.518 120.200 -0.028 0.000 2.152 664 E HA -0.117 4.234 4.350 0.001 0.000 0.192 664 E C 1.770 178.331 176.600 -0.065 0.000 0.983 664 E CA 0.741 57.114 56.400 -0.046 0.000 0.818 664 E CB -0.181 29.492 29.700 -0.045 0.000 0.758 664 E HN 0.565 nan 8.360 nan 0.000 0.467 665 V N -0.913 118.963 119.914 -0.064 0.000 2.427 665 V HA -0.169 3.951 4.120 0.001 0.000 0.248 665 V C 1.891 177.874 176.094 -0.185 0.000 1.051 665 V CA 1.601 63.831 62.300 -0.117 0.000 1.048 665 V CB -0.477 31.293 31.823 -0.090 0.000 0.666 665 V HN 0.057 nan 8.190 nan 0.000 0.456 666 E N 0.641 120.808 120.200 -0.055 0.000 2.058 666 E HA -0.225 4.125 4.350 0.001 0.000 0.194 666 E C 2.295 178.898 176.600 0.005 0.000 0.997 666 E CA 1.903 58.342 56.400 0.065 0.000 0.801 666 E CB -0.194 29.611 29.700 0.174 0.000 0.746 666 E HN 0.675 nan 8.360 nan 0.000 0.450 667 K N 0.549 120.932 120.400 -0.028 0.000 2.026 667 K HA -0.157 4.163 4.320 0.001 0.000 0.208 667 K C 2.108 178.658 176.600 -0.084 0.000 1.048 667 K CA 1.164 57.428 56.287 -0.038 0.000 0.929 667 K CB -0.036 32.431 32.500 -0.056 0.000 0.713 667 K HN -0.145 nan 8.250 nan 0.000 0.439 668 K N 0.732 121.051 120.400 -0.136 0.000 2.167 668 K HA -0.020 4.300 4.320 0.001 0.000 0.203 668 K C 1.815 178.276 176.600 -0.231 0.000 1.052 668 K CA 0.925 57.121 56.287 -0.152 0.000 0.956 668 K CB 0.206 32.627 32.500 -0.133 0.000 0.735 668 K HN 0.044 nan 8.250 nan 0.000 0.451 669 E N -0.212 119.724 120.200 -0.441 0.000 2.285 669 E HA -0.032 4.319 4.350 0.001 0.000 0.194 669 E C 1.769 178.106 176.600 -0.438 0.000 0.997 669 E CA 0.914 56.911 56.400 -0.672 0.000 0.845 669 E CB 0.090 28.945 29.700 -1.409 0.000 0.782 669 E HN 0.306 nan 8.360 nan 0.000 0.491 670 S N 1.085 116.673 115.700 -0.187 0.000 2.362 670 S HA -0.038 4.432 4.470 0.001 0.000 0.221 670 S C 2.169 176.787 174.600 0.029 0.000 1.032 670 S CA 0.311 58.603 58.200 0.155 0.000 0.973 670 S CB -0.603 62.761 63.200 0.272 0.000 0.849 670 S HN 0.153 nan 8.310 nan 0.000 0.465 671 L N 1.244 122.451 121.223 -0.027 0.000 2.051 671 L HA -0.237 4.104 4.340 0.001 0.000 0.214 671 L C 2.688 179.535 176.870 -0.040 0.000 1.076 671 L CA 1.771 56.587 54.840 -0.040 0.000 0.758 671 L CB -0.325 41.699 42.059 -0.057 0.000 0.890 671 L HN 0.324 nan 8.230 nan 0.000 0.433 672 K N -0.613 119.754 120.400 -0.055 0.000 1.985 672 K HA -0.181 4.140 4.320 0.001 0.000 0.210 672 K C 2.142 178.740 176.600 -0.003 0.000 1.047 672 K CA 1.993 58.257 56.287 -0.039 0.000 0.932 672 K CB -0.170 32.293 32.500 -0.061 0.000 0.716 672 K HN 0.469 nan 8.250 nan 0.000 0.439 673 S N 0.746 116.460 115.700 0.024 0.000 2.419 673 S HA -0.139 4.331 4.470 0.001 0.000 0.233 673 S C 2.158 176.790 174.600 0.052 0.000 1.016 673 S CA 1.004 59.239 58.200 0.058 0.000 0.974 673 S CB -0.359 62.906 63.200 0.109 0.000 0.786 673 S HN 0.356 nan 8.310 nan 0.000 0.492 674 A N 2.436 125.260 122.820 0.007 0.000 1.933 674 A HA -0.107 4.214 4.320 0.001 0.000 0.218 674 A C 2.220 179.820 177.584 0.026 0.000 1.175 674 A CA 1.673 53.690 52.037 -0.034 0.000 0.628 674 A CB -0.543 18.416 19.000 -0.069 0.000 0.814 674 A HN 0.572 nan 8.150 nan 0.000 0.444 675 K N -0.948 119.461 120.400 0.015 0.000 2.097 675 K HA 0.023 4.343 4.320 0.001 0.000 0.205 675 K C 2.086 178.710 176.600 0.040 0.000 1.050 675 K CA 1.340 57.637 56.287 0.015 0.000 0.938 675 K CB -0.255 32.242 32.500 -0.006 0.000 0.718 675 K HN 0.474 nan 8.250 nan 0.000 0.442 676 M N -0.275 119.355 119.600 0.051 0.000 2.084 676 M HA -0.251 4.230 4.480 0.001 0.000 0.259 676 M C 1.972 178.320 176.300 0.080 0.000 1.072 676 M CA 1.780 57.112 55.300 0.053 0.000 1.107 676 M CB -0.485 32.145 32.600 0.051 0.000 1.299 676 M HN 0.117 nan 8.290 nan 0.000 0.413 677 Y N 1.125 121.405 120.300 -0.034 0.000 2.073 677 Y HA -0.379 4.172 4.550 0.001 0.000 0.270 677 Y C 2.037 177.924 175.900 -0.022 0.000 1.226 677 Y CA 2.240 60.320 58.100 -0.033 0.000 1.117 677 Y CB -0.423 38.005 38.460 -0.053 0.000 0.939 677 Y HN 0.174 nan 8.280 nan 0.000 0.504 678 L N -0.899 120.430 121.223 0.175 0.000 2.005 678 L HA -0.190 4.151 4.340 0.001 0.000 0.207 678 L C 2.545 179.421 176.870 0.011 0.000 1.072 678 L CA 1.346 56.227 54.840 0.069 0.000 0.744 678 L CB -0.665 41.413 42.059 0.031 0.000 0.895 678 L HN 0.199 nan 8.230 nan 0.000 0.433 679 E N 0.334 120.540 120.200 0.011 0.000 2.013 679 E HA -0.174 4.176 4.350 0.001 0.000 0.202 679 E C 1.336 177.928 176.600 -0.015 0.000 1.018 679 E CA 1.796 58.193 56.400 -0.005 0.000 0.834 679 E CB -0.660 29.039 29.700 -0.001 0.000 0.770 679 E HN 0.425 nan 8.360 nan 0.000 0.459 680 T N 0.837 115.379 114.554 -0.020 0.000 4.104 680 T HA 0.193 4.543 4.350 0.001 0.000 0.285 680 T C -0.308 174.344 174.700 -0.081 0.000 1.346 680 T CA -0.557 61.519 62.100 -0.039 0.000 1.158 680 T CB -0.096 68.751 68.868 -0.036 0.000 1.290 680 T HN -0.212 nan 8.240 nan 0.000 0.975 681 D N 3.209 123.572 120.400 -0.062 0.000 2.225 681 D HA 0.319 4.960 4.640 0.001 0.000 0.248 681 D C -1.754 174.523 176.300 -0.038 0.000 1.096 681 D CA -2.465 51.492 54.000 -0.071 0.000 0.863 681 D CB 1.683 42.470 40.800 -0.022 0.000 1.156 681 D HN 0.131 nan 8.370 nan 0.000 0.450 682 P HA 0.107 nan 4.420 nan 0.000 0.279 682 P C -0.576 176.753 177.300 0.048 0.000 1.451 682 P CA 0.184 63.280 63.100 -0.006 0.000 0.783 682 P CB 0.209 31.896 31.700 -0.021 0.000 1.490 683 S N -1.983 113.761 115.700 0.073 0.000 2.815 683 S HA 0.596 5.066 4.470 0.001 0.000 0.296 683 S C -0.719 173.928 174.600 0.079 0.000 1.224 683 S CA -0.368 57.903 58.200 0.118 0.000 0.938 683 S CB 0.107 63.464 63.200 0.261 0.000 1.285 683 S HN 0.027 nan 8.310 nan 0.000 0.549 684 G N 1.640 110.491 108.800 0.085 0.000 2.354 684 G HA2 0.393 4.354 3.960 0.001 0.000 0.266 684 G HA3 0.393 4.354 3.960 0.001 0.000 0.266 684 G C -0.415 174.475 174.900 -0.017 0.000 1.242 684 G CA -0.424 44.694 45.100 0.030 0.000 0.923 684 G HN 0.643 nan 8.290 nan 0.000 0.476 685 R N 3.289 123.772 120.500 -0.028 0.000 2.808 685 R HA 0.035 4.376 4.340 0.001 0.000 0.248 685 R C -0.097 176.154 176.300 -0.081 0.000 1.539 685 R CA -0.437 55.630 56.100 -0.053 0.000 1.071 685 R CB 0.043 30.322 30.300 -0.035 0.000 1.172 685 R HN 0.428 nan 8.270 nan 0.000 0.579 686 D N 2.844 123.160 120.400 -0.140 0.000 2.506 686 D HA -0.075 4.565 4.640 0.001 0.000 0.234 686 D C -0.123 176.106 176.300 -0.119 0.000 1.143 686 D CA 0.105 54.014 54.000 -0.151 0.000 0.871 686 D CB 0.752 41.393 40.800 -0.264 0.000 1.190 686 D HN 0.247 nan 8.370 nan 0.000 0.459 687 K N 3.645 123.993 120.400 -0.087 0.000 2.255 687 K HA -0.244 4.077 4.320 0.001 0.000 0.245 687 K C 0.914 177.467 176.600 -0.079 0.000 1.352 687 K CA 0.239 56.485 56.287 -0.069 0.000 1.315 687 K CB -0.079 32.387 32.500 -0.056 0.000 0.732 687 K HN 0.395 nan 8.250 nan 0.000 0.526 688 R N 0.024 120.481 120.500 -0.071 0.000 4.163 688 R HA -0.228 4.113 4.340 0.001 0.000 0.414 688 R C -0.428 175.815 176.300 -0.094 0.000 0.812 688 R CA 1.892 57.949 56.100 -0.072 0.000 1.753 688 R CB -2.511 27.751 30.300 -0.062 0.000 2.368 688 R HN 0.867 nan 8.270 nan 0.000 0.471 689 T N 0.575 115.055 114.554 -0.124 0.000 0.749 689 T HA -0.154 4.197 4.350 0.001 0.000 0.750 689 T C -2.336 172.277 174.700 -0.144 0.000 0.989 689 T CA 0.572 62.574 62.100 -0.163 0.000 3.962 689 T CB -0.234 68.505 68.868 -0.214 0.000 2.235 689 T HN 0.146 nan 8.240 nan 0.000 0.384 690 P HA 0.301 nan 4.420 nan 0.000 0.267 690 P C 0.078 177.269 177.300 -0.182 0.000 1.201 690 P CA -0.241 62.772 63.100 -0.146 0.000 0.775 690 P CB 0.472 32.084 31.700 -0.146 0.000 0.854 691 I N 1.709 122.179 120.570 -0.165 0.000 2.542 691 I HA 0.255 4.426 4.170 0.001 0.000 0.278 691 I C -1.421 174.600 176.117 -0.161 0.000 1.069 691 I CA -0.891 60.305 61.300 -0.173 0.000 1.100 691 I CB 0.928 38.858 38.000 -0.118 0.000 1.204 691 I HN -0.104 nan 8.210 nan 0.000 0.470 692 V N 7.658 127.433 119.914 -0.231 0.000 2.407 692 V HA 0.432 4.552 4.120 0.001 0.000 0.278 692 V C 0.372 176.439 176.094 -0.044 0.000 1.037 692 V CA -0.448 61.765 62.300 -0.144 0.000 0.900 692 V CB 1.527 33.249 31.823 -0.169 0.000 0.983 692 V HN 0.536 nan 8.190 nan 0.000 0.459 693 I N 5.340 125.890 120.570 -0.034 0.000 2.331 693 I HA 0.413 4.583 4.170 0.001 0.000 0.292 693 I C -0.629 175.459 176.117 -0.049 0.000 0.998 693 I CA -0.235 61.045 61.300 -0.035 0.000 1.267 693 I CB 1.443 39.407 38.000 -0.060 0.000 1.386 693 I HN 0.434 nan 8.210 nan 0.000 0.476 694 I N 7.412 127.932 120.570 -0.082 0.000 2.466 694 I HA 0.319 4.490 4.170 0.001 0.000 0.289 694 I C -0.192 175.748 176.117 -0.296 0.000 1.026 694 I CA -0.623 60.586 61.300 -0.153 0.000 1.078 694 I CB 1.426 39.310 38.000 -0.193 0.000 1.249 694 I HN 0.315 nan 8.210 nan 0.000 0.429 695 K N 4.936 125.178 120.400 -0.263 0.000 2.144 695 K HA 0.292 4.612 4.320 0.001 0.000 0.270 695 K C -0.244 176.115 176.600 -0.402 0.000 1.005 695 K CA -0.538 55.549 56.287 -0.333 0.000 0.932 695 K CB 1.096 33.492 32.500 -0.173 0.000 1.021 695 K HN 0.617 nan 8.250 nan 0.000 0.462 696 Q N 0.038 119.443 119.800 -0.658 0.000 2.330 696 Q HA 0.105 4.446 4.340 0.001 0.000 0.279 696 Q C 0.582 176.384 176.000 -0.330 0.000 1.024 696 Q CA 1.286 56.711 55.803 -0.631 0.000 0.900 696 Q CB 0.202 28.446 28.738 -0.823 0.000 1.221 696 Q HN 0.838 nan 8.270 nan 0.000 0.396 697 G N 3.100 111.744 108.800 -0.259 0.000 2.168 697 G HA2 -0.322 3.639 3.960 0.001 0.000 0.263 697 G HA3 -0.322 3.639 3.960 0.001 0.000 0.263 697 G C 0.199 175.100 174.900 0.002 0.000 0.977 697 G CA 0.760 45.786 45.100 -0.122 0.000 0.659 697 G HN 0.922 nan 8.290 nan 0.000 0.533 698 H N -0.249 118.833 119.070 0.019 0.000 2.750 698 H HA 0.342 4.898 4.556 0.001 0.000 0.252 698 H C 0.161 175.513 175.328 0.040 0.000 1.176 698 H CA -0.400 55.659 56.048 0.018 0.000 0.987 698 H CB 0.577 30.308 29.762 -0.052 0.000 1.810 698 H HN 0.439 nan 8.280 nan 0.000 0.630 699 E N 2.812 123.155 120.200 0.238 0.000 2.344 699 E HA 0.085 4.436 4.350 0.001 0.000 0.270 699 E C -2.173 174.490 176.600 0.105 0.000 1.021 699 E CA -1.616 54.882 56.400 0.164 0.000 0.887 699 E CB 0.479 30.337 29.700 0.263 0.000 0.997 699 E HN 0.305 nan 8.360 nan 0.000 0.429 700 P HA 0.102 nan 4.420 nan 0.000 0.274 700 P C -2.233 175.091 177.300 0.041 0.000 1.231 700 P CA -1.629 61.525 63.100 0.089 0.000 0.790 700 P CB 0.722 32.508 31.700 0.143 0.000 0.951 701 P HA -0.148 nan 4.420 nan 0.000 0.218 701 P C 1.681 178.976 177.300 -0.008 0.000 1.148 701 P CA 1.717 64.806 63.100 -0.018 0.000 0.822 701 P CB -0.296 31.403 31.700 -0.002 0.000 0.784 702 T N -2.386 112.216 114.554 0.079 0.000 2.881 702 T HA -0.155 4.196 4.350 0.001 0.000 0.270 702 T C 1.397 176.217 174.700 0.200 0.000 1.068 702 T CA 0.870 63.073 62.100 0.171 0.000 1.131 702 T CB -0.685 68.373 68.868 0.318 0.000 0.871 702 T HN -0.028 nan 8.240 nan 0.000 0.479 703 F N 0.648 120.480 119.950 -0.198 0.000 2.262 703 F HA 0.211 4.738 4.527 0.001 0.000 0.292 703 F C 2.470 178.206 175.800 -0.107 0.000 1.081 703 F CA 1.078 58.769 58.000 -0.514 0.000 1.355 703 F CB -0.602 37.826 39.000 -0.954 0.000 1.069 703 F HN 0.005 nan 8.300 nan 0.000 0.506 704 T N 0.113 114.468 114.554 -0.332 0.000 2.833 704 T HA -0.101 4.250 4.350 0.001 0.000 0.269 704 T C 2.073 176.683 174.700 -0.150 0.000 1.054 704 T CA 1.392 63.138 62.100 -0.589 0.000 1.135 704 T CB -0.988 67.377 68.868 -0.839 0.000 0.869 704 T HN 0.475 nan 8.240 nan 0.000 0.466 705 G N -0.378 108.325 108.800 -0.163 0.000 2.462 705 G HA2 -0.184 3.777 3.960 0.001 0.000 0.220 705 G HA3 -0.184 3.777 3.960 0.001 0.000 0.220 705 G C 1.024 175.788 174.900 -0.227 0.000 1.121 705 G CA 0.239 45.227 45.100 -0.187 0.000 0.758 705 G HN 0.611 nan 8.290 nan 0.000 0.559 706 W N -0.538 120.720 121.300 -0.069 0.000 3.077 706 W HA 0.418 5.079 4.660 0.001 0.000 0.245 706 W C -0.010 176.316 176.519 -0.322 0.000 1.316 706 W CA -0.904 56.333 57.345 -0.180 0.000 1.537 706 W CB -0.038 29.277 29.460 -0.242 0.000 1.131 706 W HN -0.097 nan 8.180 nan 0.000 0.695 707 F N 0.518 120.566 119.950 0.163 0.000 2.443 707 F HA 0.354 4.882 4.527 0.001 0.000 0.335 707 F C 0.097 175.986 175.800 0.147 0.000 1.104 707 F CA -1.506 56.609 58.000 0.193 0.000 1.013 707 F CB 0.810 40.051 39.000 0.402 0.000 1.136 707 F HN -0.461 nan 8.300 nan 0.000 0.470 708 L N 3.087 124.458 121.223 0.246 0.000 2.319 708 L HA 0.543 4.883 4.340 0.001 0.000 0.280 708 L C 0.725 177.702 176.870 0.178 0.000 1.099 708 L CA -0.026 54.901 54.840 0.145 0.000 0.828 708 L CB 0.416 42.498 42.059 0.039 0.000 1.150 708 L HN 0.817 nan 8.230 nan 0.000 0.442 709 G N 4.198 113.103 108.800 0.175 0.000 2.371 709 G HA2 -0.305 3.656 3.960 0.001 0.000 0.299 709 G HA3 -0.305 3.656 3.960 0.001 0.000 0.299 709 G C -0.048 174.959 174.900 0.178 0.000 1.014 709 G CA 0.417 45.611 45.100 0.156 0.000 1.097 709 G HN 0.857 nan 8.290 nan 0.000 0.512 710 W N 1.556 122.905 121.300 0.081 0.000 2.489 710 W HA 0.397 5.057 4.660 0.001 0.000 0.327 710 W C -0.209 176.320 176.519 0.017 0.000 1.436 710 W CA 0.033 57.405 57.345 0.045 0.000 1.315 710 W CB 0.437 29.948 29.460 0.085 0.000 1.373 710 W HN 0.370 nan 8.180 nan 0.000 0.557 711 D N 3.734 123.923 120.400 -0.351 0.000 2.316 711 D HA 0.067 4.707 4.640 0.001 0.000 0.245 711 D C 0.677 176.802 176.300 -0.290 0.000 1.171 711 D CA 0.199 54.045 54.000 -0.257 0.000 0.856 711 D CB 1.582 42.188 40.800 -0.324 0.000 1.090 711 D HN 0.236 nan 8.370 nan 0.000 0.476 712 S N 1.514 117.254 115.700 0.067 0.000 2.548 712 S HA -0.017 4.453 4.470 0.001 0.000 0.215 712 S C 1.098 175.796 174.600 0.164 0.000 0.976 712 S CA 0.306 58.668 58.200 0.271 0.000 0.908 712 S CB 0.028 63.456 63.200 0.381 0.000 0.781 712 S HN 0.512 nan 8.310 nan 0.000 0.519 713 S N -0.156 115.549 115.700 0.010 0.000 2.651 713 S HA 0.381 4.851 4.470 0.001 0.000 0.246 713 S C 1.013 175.544 174.600 -0.115 0.000 1.039 713 S CA -0.538 57.665 58.200 0.005 0.000 1.013 713 S CB 0.273 63.482 63.200 0.014 0.000 0.861 713 S HN 0.281 nan 8.310 nan 0.000 0.485 714 K N 0.296 120.481 120.400 -0.359 0.000 2.044 714 K HA 0.067 4.388 4.320 0.001 0.000 0.204 714 K C 0.034 176.408 176.600 -0.377 0.000 1.049 714 K CA 0.671 56.638 56.287 -0.532 0.000 0.945 714 K CB 0.004 31.926 32.500 -0.963 0.000 0.724 714 K HN 0.567 nan 8.250 nan 0.000 0.440 715 W N 0.000 121.286 121.300 -0.024 0.000 2.388 715 W HA 0.000 4.661 4.660 0.001 0.000 0.303 715 W CA 0.000 57.346 57.345 0.001 0.000 1.226 715 W CB 0.000 29.481 29.460 0.035 0.000 1.126 715 W HN 0.000 nan 8.180 nan 0.000 0.535