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_D 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 WFLGWDS 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 0.000 174.878 174.900 -0.037 0.000 0.946 396 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 397 K N 1.735 122.057 120.400 -0.130 0.000 2.349 397 K HA 0.533 4.854 4.320 0.000 0.000 0.288 397 K C -0.085 176.517 176.600 0.003 0.000 1.058 397 K CA -0.246 56.014 56.287 -0.044 0.000 0.953 397 K CB 0.875 33.352 32.500 -0.039 0.000 0.997 397 K HN 0.242 nan 8.250 nan 0.000 0.477 398 V N 4.536 124.511 119.914 0.101 0.000 2.459 398 V HA 0.349 4.469 4.120 0.000 0.000 0.295 398 V C -0.549 175.639 176.094 0.156 0.000 1.029 398 V CA -0.725 61.675 62.300 0.167 0.000 0.874 398 V CB 1.496 33.436 31.823 0.194 0.000 0.985 398 V HN 0.829 nan 8.190 nan 0.000 0.438 399 E N 4.269 124.486 120.200 0.027 0.000 2.234 399 E HA 0.667 5.018 4.350 0.000 0.000 0.266 399 E C -1.360 174.986 176.600 -0.423 0.000 0.877 399 E CA -0.538 55.731 56.400 -0.218 0.000 0.758 399 E CB 2.757 32.203 29.700 -0.424 0.000 1.170 399 E HN 0.569 nan 8.360 nan 0.000 0.415 400 I N 2.310 122.531 120.570 -0.582 0.000 2.465 400 I HA 0.439 4.609 4.170 0.000 0.000 0.291 400 I C -0.783 175.103 176.117 -0.385 0.000 1.014 400 I CA -0.788 60.259 61.300 -0.422 0.000 1.093 400 I CB 1.363 39.001 38.000 -0.602 0.000 1.267 400 I HN 0.319 nan 8.210 nan 0.000 0.431 401 W N 5.165 126.579 121.300 0.190 0.000 2.656 401 W HA 0.443 5.104 4.660 0.001 0.000 0.327 401 W C -0.063 176.580 176.519 0.208 0.000 1.041 401 W CA -0.766 56.688 57.345 0.182 0.000 1.229 401 W CB 1.981 31.518 29.460 0.129 0.000 1.397 401 W HN 0.373 nan 8.180 nan 0.000 0.479 402 R N 2.267 122.961 120.500 0.323 0.000 2.267 402 R HA 0.321 4.661 4.340 0.000 0.000 0.319 402 R C -0.773 175.528 176.300 0.002 0.000 1.067 402 R CA -0.143 55.919 56.100 -0.064 0.000 0.936 402 R CB 0.878 31.168 30.300 -0.016 0.000 1.006 402 R HN 0.289 nan 8.270 nan 0.000 0.452 403 V N 5.492 125.357 119.914 -0.082 0.000 2.397 403 V HA 0.116 4.236 4.120 0.000 0.000 0.262 403 V C 0.333 176.420 176.094 -0.012 0.000 1.047 403 V CA 0.377 62.682 62.300 0.008 0.000 1.003 403 V CB 0.554 32.403 31.823 0.043 0.000 1.037 403 V HN 0.779 nan 8.190 nan 0.000 0.480 404 E N 5.407 125.618 120.200 0.019 0.000 2.317 404 E HA 0.344 4.694 4.350 0.000 0.000 0.270 404 E C 0.500 177.116 176.600 0.027 0.000 0.885 404 E CA -0.469 55.940 56.400 0.015 0.000 0.760 404 E CB 1.478 31.188 29.700 0.016 0.000 1.227 404 E HN 0.713 nan 8.360 nan 0.000 0.434 405 N N 2.865 121.576 118.700 0.019 0.000 1.424 405 N HA -0.306 4.434 4.740 0.000 0.000 0.147 405 N C -0.361 175.166 175.510 0.029 0.000 0.709 405 N CA 2.188 55.249 53.050 0.019 0.000 1.052 405 N CB -1.091 37.408 38.487 0.019 0.000 1.281 405 N HN 0.765 nan 8.380 nan 0.000 0.478 406 N N 0.487 119.210 118.700 0.039 0.000 2.377 406 N HA 0.348 5.088 4.740 0.000 0.000 0.259 406 N C -0.123 175.446 175.510 0.099 0.000 1.332 406 N CA 0.298 53.388 53.050 0.066 0.000 0.877 406 N CB 1.295 39.799 38.487 0.028 0.000 1.299 406 N HN 0.497 nan 8.380 nan 0.000 0.501 407 G N 0.163 109.001 108.800 0.065 0.000 3.021 407 G HA2 0.565 4.525 3.960 0.000 0.000 0.290 407 G HA3 0.565 4.525 3.960 0.000 0.000 0.290 407 G C -1.169 173.733 174.900 0.004 0.000 1.291 407 G CA -0.441 44.677 45.100 0.031 0.000 0.834 407 G HN 0.003 nan 8.290 nan 0.000 0.564 408 R N -0.996 119.476 120.500 -0.046 0.000 2.670 408 R HA 0.668 5.008 4.340 0.000 0.000 0.289 408 R C -1.179 175.190 176.300 0.116 0.000 0.965 408 R CA -0.499 55.576 56.100 -0.043 0.000 0.899 408 R CB 2.226 32.275 30.300 -0.418 0.000 1.173 408 R HN 0.331 nan 8.270 nan 0.000 0.456 409 I N 2.226 122.957 120.570 0.268 0.000 2.418 409 I HA 0.176 4.346 4.170 0.000 0.000 0.287 409 I C -0.284 176.082 176.117 0.415 0.000 1.008 409 I CA -0.549 60.926 61.300 0.291 0.000 1.104 409 I CB 2.099 40.198 38.000 0.165 0.000 1.264 409 I HN 0.396 nan 8.210 nan 0.000 0.438 410 Q N 4.045 124.075 119.800 0.383 0.000 2.274 410 Q HA 0.164 4.504 4.340 0.000 0.000 0.280 410 Q C -0.426 175.650 176.000 0.127 0.000 1.047 410 Q CA 0.053 55.965 55.803 0.181 0.000 0.907 410 Q CB 1.402 30.218 28.738 0.130 0.000 1.171 410 Q HN 0.431 nan 8.270 nan 0.000 0.381 411 V N 3.640 123.608 119.914 0.091 0.000 2.607 411 V HA 0.002 4.122 4.120 0.000 0.000 0.289 411 V C 0.184 176.375 176.094 0.161 0.000 1.053 411 V CA -0.327 62.063 62.300 0.149 0.000 0.996 411 V CB 1.575 33.493 31.823 0.159 0.000 0.995 411 V HN 0.817 nan 8.190 nan 0.000 0.476 412 D N 3.927 124.400 120.400 0.122 0.000 2.531 412 D HA -0.084 4.556 4.640 0.000 0.000 0.239 412 D C 0.888 177.215 176.300 0.045 0.000 1.144 412 D CA 0.253 54.291 54.000 0.064 0.000 0.869 412 D CB 1.401 42.224 40.800 0.039 0.000 1.160 412 D HN 0.742 nan 8.370 nan 0.000 0.484 413 Q N 3.918 123.647 119.800 -0.119 0.000 2.112 413 Q HA -0.227 4.114 4.340 0.000 0.000 0.206 413 Q C 1.203 176.990 176.000 -0.354 0.000 0.987 413 Q CA 1.960 57.497 55.803 -0.444 0.000 0.858 413 Q CB -0.183 28.340 28.738 -0.358 0.000 0.905 413 Q HN 0.507 nan 8.270 nan 0.000 0.420 414 N N -0.838 117.769 118.700 -0.154 0.000 2.289 414 N HA -0.040 4.700 4.740 0.000 0.000 0.184 414 N C 0.707 176.198 175.510 -0.031 0.000 1.016 414 N CA 1.232 54.230 53.050 -0.087 0.000 0.872 414 N CB -0.039 38.411 38.487 -0.061 0.000 0.973 414 N HN 0.113 nan 8.380 nan 0.000 0.433 415 S N -0.565 115.136 115.700 0.001 0.000 2.660 415 S HA 0.124 4.595 4.470 0.000 0.000 0.227 415 S C -0.244 174.337 174.600 -0.033 0.000 0.948 415 S CA -0.390 57.801 58.200 -0.016 0.000 0.948 415 S CB -0.316 62.873 63.200 -0.018 0.000 0.779 415 S HN 0.331 nan 8.310 nan 0.000 0.487 416 Y N 1.508 121.693 120.300 -0.191 0.000 2.605 416 Y HA 0.274 4.824 4.550 0.000 0.000 0.336 416 Y C 1.660 177.377 175.900 -0.305 0.000 1.111 416 Y CA 0.230 58.210 58.100 -0.200 0.000 1.422 416 Y CB 0.328 38.781 38.460 -0.012 0.000 1.193 416 Y HN 0.396 nan 8.280 nan 0.000 0.526 417 G N 2.916 111.275 108.800 -0.735 0.000 2.238 417 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 417 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 417 G C -0.202 174.101 174.900 -0.996 0.000 0.996 417 G CA -0.513 43.953 45.100 -1.057 0.000 0.632 417 G HN 0.584 nan 8.290 nan 0.000 0.503 418 E N 0.399 120.057 120.200 -0.904 0.000 2.089 418 E HA 0.587 4.937 4.350 0.000 0.000 0.284 418 E C -0.777 175.196 176.600 -1.045 0.000 1.023 418 E CA -0.370 55.603 56.400 -0.711 0.000 0.819 418 E CB 0.505 30.044 29.700 -0.268 0.000 1.076 418 E HN 0.285 nan 8.360 nan 0.000 0.396 419 F N 1.652 121.173 119.950 -0.716 0.000 2.546 419 F HA 0.377 4.905 4.527 0.000 0.000 0.320 419 F C -0.372 175.258 175.800 -0.283 0.000 1.076 419 F CA -1.039 56.463 58.000 -0.830 0.000 0.928 419 F CB 1.020 39.136 39.000 -1.474 0.000 1.189 419 F HN 0.337 nan 8.300 nan 0.000 0.465 420 Y N 0.536 121.132 120.300 0.494 0.000 2.308 420 Y HA 0.345 4.895 4.550 0.000 0.000 0.329 420 Y C 1.321 177.553 175.900 0.552 0.000 1.111 420 Y CA -0.227 58.178 58.100 0.508 0.000 1.179 420 Y CB 1.378 40.095 38.460 0.428 0.000 1.201 420 Y HN 0.796 nan 8.280 nan 0.000 0.483 421 G N 1.736 110.873 108.800 0.561 0.000 2.432 421 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 421 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 421 G C 1.510 176.609 174.900 0.331 0.000 1.135 421 G CA 0.786 46.143 45.100 0.428 0.000 0.767 421 G HN 0.897 nan 8.290 nan 0.000 0.550 422 G N -0.695 108.294 108.800 0.316 0.000 3.314 422 G HA2 0.375 4.335 3.960 0.000 0.000 0.238 422 G HA3 0.375 4.335 3.960 0.000 0.000 0.238 422 G C -0.474 174.547 174.900 0.203 0.000 1.184 422 G CA -0.166 45.053 45.100 0.199 0.000 0.806 422 G HN 0.222 nan 8.290 nan 0.000 0.536 423 D N -1.087 119.512 120.400 0.331 0.000 2.523 423 D HA 0.517 5.158 4.640 0.000 0.000 0.236 423 D C -0.712 175.801 176.300 0.355 0.000 1.094 423 D CA -0.324 53.839 54.000 0.271 0.000 0.942 423 D CB 1.971 42.915 40.800 0.240 0.000 1.447 423 D HN -0.072 nan 8.370 nan 0.000 0.479 424 C N 1.210 120.611 119.300 0.167 0.000 2.435 424 C HA 0.640 5.100 4.460 0.000 0.000 0.333 424 C C -0.824 174.258 174.990 0.153 0.000 1.202 424 C CA -0.609 58.571 59.018 0.269 0.000 1.830 424 C CB -0.123 27.712 27.740 0.158 0.000 2.326 424 C HN 0.430 nan 8.230 nan 0.000 0.507 425 Y N 1.185 121.749 120.300 0.439 0.000 2.499 425 Y HA 0.656 5.207 4.550 0.001 0.000 0.347 425 Y C 0.116 176.245 175.900 0.382 0.000 0.987 425 Y CA -0.902 57.452 58.100 0.424 0.000 1.044 425 Y CB 0.980 39.746 38.460 0.510 0.000 1.245 425 Y HN 0.432 nan 8.280 nan 0.000 0.461 426 I N 4.675 125.557 120.570 0.520 0.000 2.328 426 I HA 0.369 4.540 4.170 0.000 0.000 0.287 426 I C -0.869 175.564 176.117 0.526 0.000 1.012 426 I CA -0.345 61.236 61.300 0.467 0.000 1.195 426 I CB 0.707 38.929 38.000 0.371 0.000 1.350 426 I HN 0.401 nan 8.210 nan 0.000 0.464 427 I N 7.134 127.968 120.570 0.440 0.000 2.312 427 I HA 0.254 4.424 4.170 0.000 0.000 0.290 427 I C -0.542 175.791 176.117 0.360 0.000 1.008 427 I CA -0.610 60.906 61.300 0.359 0.000 1.226 427 I CB 1.480 39.688 38.000 0.348 0.000 1.371 427 I HN 0.368 nan 8.210 nan 0.000 0.468 428 L N 8.556 129.977 121.223 0.331 0.000 2.280 428 L HA 0.400 4.740 4.340 0.000 0.000 0.287 428 L C -1.291 175.750 176.870 0.285 0.000 1.023 428 L CA -0.353 54.681 54.840 0.322 0.000 0.819 428 L CB 0.700 43.018 42.059 0.432 0.000 1.212 428 L HN 0.418 nan 8.230 nan 0.000 0.420 429 Y N 3.900 124.292 120.300 0.154 0.000 2.342 429 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 429 Y C -0.207 175.822 175.900 0.215 0.000 0.965 429 Y CA -0.664 57.532 58.100 0.159 0.000 1.159 429 Y CB 1.214 39.771 38.460 0.162 0.000 1.157 429 Y HN 0.727 nan 8.280 nan 0.000 0.486 430 T N 4.793 119.196 114.554 -0.251 0.000 2.788 430 T HA 0.527 4.878 4.350 0.000 0.000 0.296 430 T C -1.126 173.389 174.700 -0.308 0.000 1.009 430 T CA -0.562 61.433 62.100 -0.175 0.000 0.949 430 T CB 0.046 68.870 68.868 -0.074 0.000 0.946 430 T HN 0.604 nan 8.240 nan 0.000 0.453 431 Y N 1.028 121.116 120.300 -0.352 0.000 2.512 431 Y HA 0.651 5.202 4.550 0.000 0.000 0.348 431 Y C -2.541 173.310 175.900 -0.082 0.000 0.990 431 Y CA -3.195 54.767 58.100 -0.231 0.000 1.033 431 Y CB 1.306 39.697 38.460 -0.115 0.000 1.259 431 Y HN 0.256 nan 8.280 nan 0.000 0.461 432 P HA -0.042 nan 4.420 nan 0.000 0.225 432 P C 0.789 177.917 177.300 -0.286 0.000 1.148 432 P CA 1.368 64.359 63.100 -0.183 0.000 0.779 432 P CB 0.219 31.879 31.700 -0.067 0.000 0.780 433 R N -0.963 119.261 120.500 -0.460 0.000 2.115 433 R HA 0.248 4.588 4.340 0.000 0.000 0.226 433 R C 1.432 177.412 176.300 -0.534 0.000 1.100 433 R CA 1.119 56.963 56.100 -0.428 0.000 0.980 433 R CB -0.320 29.827 30.300 -0.255 0.000 0.875 433 R HN 0.267 nan 8.270 nan 0.000 0.445 434 G N -1.371 106.879 108.800 -0.917 0.000 2.356 434 G HA2 0.131 4.091 3.960 0.000 0.000 0.281 434 G HA3 0.131 4.091 3.960 0.000 0.000 0.281 434 G C -1.823 172.866 174.900 -0.351 0.000 1.246 434 G CA -0.878 43.927 45.100 -0.493 0.000 0.889 434 G HN -0.043 nan 8.290 nan 0.000 0.486 435 Q N -0.418 119.355 119.800 -0.045 0.000 2.365 435 Q HA 0.693 5.033 4.340 0.000 0.000 0.269 435 Q C -1.165 174.954 176.000 0.197 0.000 1.061 435 Q CA -0.676 55.186 55.803 0.098 0.000 0.816 435 Q CB 2.943 31.707 28.738 0.043 0.000 1.325 435 Q HN 0.513 nan 8.270 nan 0.000 0.446 436 I N 2.316 123.034 120.570 0.246 0.000 2.466 436 I HA 0.425 4.596 4.170 0.000 0.000 0.289 436 I C -0.595 175.507 176.117 -0.025 0.000 1.026 436 I CA -0.734 60.606 61.300 0.067 0.000 1.078 436 I CB 1.772 39.780 38.000 0.012 0.000 1.249 436 I HN 0.452 nan 8.210 nan 0.000 0.429 437 I N 6.447 126.960 120.570 -0.095 0.000 2.328 437 I HA 0.268 4.438 4.170 0.000 0.000 0.287 437 I C -1.010 175.047 176.117 -0.100 0.000 1.012 437 I CA -0.567 60.724 61.300 -0.015 0.000 1.195 437 I CB 0.567 38.597 38.000 0.050 0.000 1.350 437 I HN 0.373 nan 8.210 nan 0.000 0.464 438 Y N 4.058 124.455 120.300 0.162 0.000 2.350 438 Y HA 0.266 4.816 4.550 0.000 0.000 0.340 438 Y C 0.717 176.736 175.900 0.198 0.000 1.006 438 Y CA -0.616 57.576 58.100 0.154 0.000 1.166 438 Y CB 1.052 39.595 38.460 0.138 0.000 1.168 438 Y HN 0.402 nan 8.280 nan 0.000 0.502 439 T N 3.764 118.502 114.554 0.306 0.000 2.891 439 T HA 0.035 4.385 4.350 0.000 0.000 0.315 439 T C -0.772 174.090 174.700 0.271 0.000 1.054 439 T CA -0.579 61.681 62.100 0.267 0.000 0.958 439 T CB -0.331 68.636 68.868 0.165 0.000 1.008 439 T HN 0.570 nan 8.240 nan 0.000 0.521 440 W N 3.978 125.364 121.300 0.144 0.000 2.388 440 W HA 0.294 4.954 4.660 0.000 0.000 0.308 440 W C -0.136 176.438 176.519 0.090 0.000 1.263 440 W CA -0.457 56.910 57.345 0.036 0.000 1.286 440 W CB 0.466 29.834 29.460 -0.153 0.000 1.294 440 W HN 0.526 nan 8.180 nan 0.000 0.493 441 Q N 4.734 124.298 119.800 -0.394 0.000 2.348 441 Q HA 0.385 4.725 4.340 0.000 0.000 0.265 441 Q C 0.447 176.030 176.000 -0.695 0.000 0.998 441 Q CA -0.738 54.877 55.803 -0.313 0.000 0.831 441 Q CB 1.726 30.352 28.738 -0.186 0.000 1.251 441 Q HN 0.660 nan 8.270 nan 0.000 0.456 442 G N 0.993 109.547 108.800 -0.409 0.000 2.441 442 G HA2 0.256 4.216 3.960 0.000 0.000 0.243 442 G HA3 0.256 4.216 3.960 0.000 0.000 0.243 442 G C 0.869 175.642 174.900 -0.212 0.000 1.281 442 G CA 0.040 44.931 45.100 -0.349 0.000 0.854 442 G HN 0.783 nan 8.290 nan 0.000 0.560 443 A N 2.377 125.079 122.820 -0.197 0.000 2.076 443 A HA -0.106 4.214 4.320 0.000 0.000 0.220 443 A C 2.009 179.556 177.584 -0.062 0.000 1.160 443 A CA 1.399 53.359 52.037 -0.128 0.000 0.653 443 A CB -0.084 18.852 19.000 -0.106 0.000 0.801 443 A HN 0.571 nan 8.150 nan 0.000 0.455 444 N N -0.595 118.100 118.700 -0.009 0.000 2.205 444 N HA 0.234 4.975 4.740 0.000 0.000 0.201 444 N C 0.439 175.968 175.510 0.031 0.000 1.128 444 N CA 0.650 53.711 53.050 0.017 0.000 0.867 444 N CB 0.098 38.614 38.487 0.049 0.000 0.996 444 N HN 0.413 nan 8.380 nan 0.000 0.503 445 A N 1.362 124.202 122.820 0.033 0.000 2.540 445 A HA 0.181 4.502 4.320 0.000 0.000 0.239 445 A C 0.957 178.551 177.584 0.017 0.000 1.061 445 A CA 0.008 52.070 52.037 0.041 0.000 0.758 445 A CB -0.166 18.860 19.000 0.043 0.000 0.991 445 A HN 0.298 nan 8.150 nan 0.000 0.502 446 T N 0.605 115.171 114.554 0.021 0.000 2.898 446 T HA 0.248 4.599 4.350 0.000 0.000 0.301 446 T C 1.091 175.796 174.700 0.008 0.000 1.049 446 T CA -0.267 61.839 62.100 0.010 0.000 1.095 446 T CB 0.566 69.440 68.868 0.010 0.000 0.976 446 T HN 0.649 nan 8.240 nan 0.000 0.539 447 R N 0.838 121.340 120.500 0.003 0.000 2.200 447 R HA -0.115 4.225 4.340 0.000 0.000 0.234 447 R C 1.978 178.282 176.300 0.006 0.000 1.127 447 R CA 1.639 57.740 56.100 0.003 0.000 0.989 447 R CB -0.477 29.823 30.300 -0.000 0.000 0.869 447 R HN 0.897 nan 8.270 nan 0.000 0.459 448 D N 0.965 121.367 120.400 0.004 0.000 2.117 448 D HA -0.182 4.459 4.640 0.000 0.000 0.197 448 D C 1.496 177.803 176.300 0.012 0.000 0.987 448 D CA 1.361 55.362 54.000 0.002 0.000 0.829 448 D CB 0.173 40.971 40.800 -0.003 0.000 0.961 448 D HN 0.243 nan 8.370 nan 0.000 0.460 449 E N -0.452 119.760 120.200 0.020 0.000 2.107 449 E HA -0.068 4.282 4.350 0.000 0.000 0.191 449 E C 2.287 178.914 176.600 0.045 0.000 0.982 449 E CA 0.559 56.980 56.400 0.034 0.000 0.809 449 E CB -0.027 29.695 29.700 0.037 0.000 0.756 449 E HN 0.379 nan 8.360 nan 0.000 0.459 450 L N 0.481 121.724 121.223 0.033 0.000 2.083 450 L HA -0.183 4.157 4.340 0.000 0.000 0.209 450 L C 2.391 179.289 176.870 0.047 0.000 1.083 450 L CA 1.157 56.017 54.840 0.033 0.000 0.752 450 L CB -0.579 41.488 42.059 0.013 0.000 0.899 450 L HN 0.171 nan 8.230 nan 0.000 0.433 451 T N -1.392 113.187 114.554 0.043 0.000 2.812 451 T HA -0.117 4.234 4.350 0.000 0.000 0.264 451 T C 1.935 176.695 174.700 0.099 0.000 1.042 451 T CA 1.699 63.831 62.100 0.054 0.000 1.140 451 T CB -0.155 68.726 68.868 0.021 0.000 0.870 451 T HN 0.346 nan 8.240 nan 0.000 0.445 452 T N 2.284 116.892 114.554 0.089 0.000 2.777 452 T HA -0.120 4.231 4.350 0.000 0.000 0.266 452 T C 2.501 177.317 174.700 0.194 0.000 1.040 452 T CA 1.500 63.692 62.100 0.152 0.000 1.141 452 T CB -0.469 68.456 68.868 0.095 0.000 0.868 452 T HN 0.587 nan 8.240 nan 0.000 0.444 453 S N 2.334 118.110 115.700 0.127 0.000 2.368 453 S HA -0.050 4.421 4.470 0.000 0.000 0.225 453 S C 2.449 177.112 174.600 0.105 0.000 1.030 453 S CA 1.024 59.293 58.200 0.115 0.000 0.999 453 S CB -0.751 62.515 63.200 0.110 0.000 0.844 453 S HN 0.506 nan 8.310 nan 0.000 0.459 454 A N 1.203 124.088 122.820 0.108 0.000 1.902 454 A HA 0.082 4.402 4.320 0.000 0.000 0.217 454 A C 2.009 179.654 177.584 0.102 0.000 1.181 454 A CA 1.444 53.536 52.037 0.091 0.000 0.623 454 A CB -1.130 17.921 19.000 0.084 0.000 0.818 454 A HN 0.651 nan 8.150 nan 0.000 0.443 455 F N 0.481 120.435 119.950 0.007 0.000 2.171 455 F HA -0.099 4.428 4.527 0.000 0.000 0.300 455 F C 1.718 177.512 175.800 -0.011 0.000 1.090 455 F CA 1.602 59.601 58.000 -0.002 0.000 1.293 455 F CB -0.182 38.815 39.000 -0.005 0.000 1.013 455 F HN 0.129 nan 8.300 nan 0.000 0.486 456 L N -0.063 121.056 121.223 -0.173 0.000 2.179 456 L HA -0.106 4.235 4.340 0.000 0.000 0.208 456 L C 2.567 179.296 176.870 -0.235 0.000 1.096 456 L CA 1.411 56.075 54.840 -0.295 0.000 0.779 456 L CB -0.981 41.028 42.059 -0.082 0.000 0.922 456 L HN 0.325 nan 8.230 nan 0.000 0.443 457 T N -3.697 110.789 114.554 -0.113 0.000 2.904 457 T HA -0.081 4.269 4.350 0.000 0.000 0.267 457 T C 1.811 176.448 174.700 -0.105 0.000 1.059 457 T CA 0.778 62.836 62.100 -0.070 0.000 1.137 457 T CB -0.491 68.382 68.868 0.009 0.000 0.879 457 T HN 0.044 nan 8.240 nan 0.000 0.467 458 V N 1.491 121.320 119.914 -0.141 0.000 2.295 458 V HA -0.152 3.968 4.120 0.000 0.000 0.246 458 V C 3.016 178.983 176.094 -0.210 0.000 1.049 458 V CA 1.826 64.038 62.300 -0.145 0.000 1.024 458 V CB -0.862 30.889 31.823 -0.120 0.000 0.648 458 V HN 0.360 nan 8.190 nan 0.000 0.447 459 Q N -0.649 118.932 119.800 -0.364 0.000 2.096 459 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 459 Q C 2.009 177.872 176.000 -0.230 0.000 0.982 459 Q CA 1.757 57.348 55.803 -0.354 0.000 0.850 459 Q CB -0.668 27.754 28.738 -0.527 0.000 0.901 459 Q HN 0.555 nan 8.270 nan 0.000 0.422 460 L N 0.283 121.377 121.223 -0.216 0.000 2.027 460 L HA -0.144 4.196 4.340 0.000 0.000 0.206 460 L C 1.744 178.554 176.870 -0.100 0.000 1.074 460 L CA 2.240 56.980 54.840 -0.168 0.000 0.745 460 L CB -0.775 41.184 42.059 -0.167 0.000 0.898 460 L HN 0.236 nan 8.230 nan 0.000 0.433 461 D N -0.727 119.624 120.400 -0.082 0.000 2.117 461 D HA -0.220 4.420 4.640 0.000 0.000 0.197 461 D C 2.267 178.536 176.300 -0.052 0.000 0.987 461 D CA 1.421 55.391 54.000 -0.050 0.000 0.829 461 D CB 0.010 40.786 40.800 -0.040 0.000 0.961 461 D HN 0.267 nan 8.370 nan 0.000 0.460 462 R N -0.384 120.074 120.500 -0.070 0.000 2.115 462 R HA -0.040 4.300 4.340 0.000 0.000 0.230 462 R C 2.385 178.653 176.300 -0.053 0.000 1.111 462 R CA 1.324 57.389 56.100 -0.059 0.000 0.976 462 R CB -0.185 30.073 30.300 -0.069 0.000 0.870 462 R HN 0.267 nan 8.270 nan 0.000 0.445 463 S N -0.016 115.645 115.700 -0.066 0.000 2.527 463 S HA 0.038 4.509 4.470 0.000 0.000 0.222 463 S C 1.662 176.240 174.600 -0.037 0.000 0.985 463 S CA 0.457 58.624 58.200 -0.054 0.000 0.921 463 S CB 0.047 63.204 63.200 -0.072 0.000 0.772 463 S HN 0.221 nan 8.310 nan 0.000 0.529 464 L N 0.520 121.723 121.223 -0.033 0.000 2.607 464 L HA 0.415 4.755 4.340 0.000 0.000 0.228 464 L C 1.848 178.705 176.870 -0.022 0.000 1.123 464 L CA 0.449 55.276 54.840 -0.021 0.000 0.890 464 L CB -0.006 42.047 42.059 -0.011 0.000 1.103 464 L HN 0.596 nan 8.230 nan 0.000 0.468 465 G N -0.909 107.876 108.800 -0.025 0.000 2.211 465 G HA2 -0.152 3.808 3.960 0.000 0.000 0.201 465 G HA3 -0.152 3.808 3.960 0.000 0.000 0.201 465 G C 0.874 175.761 174.900 -0.021 0.000 0.997 465 G CA -0.303 44.784 45.100 -0.022 0.000 0.652 465 G HN 0.502 nan 8.290 nan 0.000 0.500 466 G N -0.662 108.125 108.800 -0.023 0.000 2.132 466 G HA2 -0.198 3.763 3.960 0.000 0.000 0.234 466 G HA3 -0.198 3.763 3.960 0.000 0.000 0.234 466 G C 0.664 175.555 174.900 -0.015 0.000 0.989 466 G CA 1.198 46.287 45.100 -0.020 0.000 0.676 466 G HN 1.081 nan 8.290 nan 0.000 0.522 467 Q N -0.052 119.738 119.800 -0.016 0.000 2.408 467 Q HA 0.638 4.978 4.340 0.000 0.000 0.205 467 Q C 1.710 177.705 176.000 -0.009 0.000 0.919 467 Q CA 1.124 56.917 55.803 -0.016 0.000 0.932 467 Q CB 0.176 28.898 28.738 -0.026 0.000 1.058 467 Q HN 1.058 nan 8.270 nan 0.000 0.517 468 A N -0.097 122.720 122.820 -0.004 0.000 2.425 468 A HA 0.391 4.711 4.320 0.000 0.000 0.249 468 A C -0.342 177.248 177.584 0.009 0.000 1.084 468 A CA -0.450 51.592 52.037 0.009 0.000 0.781 468 A CB 0.494 19.502 19.000 0.013 0.000 1.019 468 A HN 0.094 nan 8.150 nan 0.000 0.490 469 V N 2.851 122.776 119.914 0.019 0.000 2.614 469 V HA 0.194 4.314 4.120 0.000 0.000 0.291 469 V C 0.282 176.358 176.094 -0.029 0.000 1.049 469 V CA 0.099 62.401 62.300 0.003 0.000 1.038 469 V CB 0.789 32.621 31.823 0.015 0.000 0.980 469 V HN 0.951 nan 8.190 nan 0.000 0.481 470 Q N 4.117 123.904 119.800 -0.022 0.000 2.333 470 Q HA 0.674 5.014 4.340 0.000 0.000 0.268 470 Q C -1.127 174.866 176.000 -0.012 0.000 1.007 470 Q CA -0.188 55.602 55.803 -0.020 0.000 0.810 470 Q CB 2.331 31.070 28.738 0.002 0.000 1.264 470 Q HN 0.677 nan 8.270 nan 0.000 0.452 471 I N 1.857 122.419 120.570 -0.013 0.000 2.439 471 I HA 0.352 4.523 4.170 0.000 0.000 0.285 471 I C -0.345 175.848 176.117 0.127 0.000 1.021 471 I CA -0.622 60.714 61.300 0.060 0.000 1.091 471 I CB 1.545 39.601 38.000 0.093 0.000 1.242 471 I HN 0.339 nan 8.210 nan 0.000 0.439 472 R N 5.942 126.497 120.500 0.091 0.000 2.242 472 R HA 0.418 4.758 4.340 0.000 0.000 0.334 472 R C -1.204 175.132 176.300 0.060 0.000 1.071 472 R CA -0.274 55.870 56.100 0.073 0.000 0.922 472 R CB 0.729 31.052 30.300 0.038 0.000 1.023 472 R HN 0.409 nan 8.270 nan 0.000 0.458 473 V N 3.795 123.745 119.914 0.060 0.000 2.328 473 V HA 0.149 4.269 4.120 0.000 0.000 0.278 473 V C 0.347 176.299 176.094 -0.237 0.000 1.021 473 V CA -0.502 61.788 62.300 -0.017 0.000 0.838 473 V CB 1.451 33.328 31.823 0.090 0.000 0.999 473 V HN 0.725 nan 8.190 nan 0.000 0.447 474 S N 3.322 118.883 115.700 -0.231 0.000 2.576 474 S HA 0.166 4.636 4.470 0.000 0.000 0.276 474 S C 0.217 174.520 174.600 -0.496 0.000 1.339 474 S CA -0.246 57.747 58.200 -0.344 0.000 1.039 474 S CB 0.708 63.792 63.200 -0.193 0.000 0.902 474 S HN 0.858 nan 8.310 nan 0.000 0.516 475 Q N 0.996 120.381 119.800 -0.692 0.000 2.269 475 Q HA 0.225 4.565 4.340 0.000 0.000 0.300 475 Q C 1.096 176.993 176.000 -0.172 0.000 1.070 475 Q CA 0.992 56.458 55.803 -0.561 0.000 0.957 475 Q CB -0.284 28.167 28.738 -0.478 0.000 1.131 475 Q HN 1.018 nan 8.270 nan 0.000 0.377 476 G N 3.853 112.644 108.800 -0.015 0.000 2.179 476 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 476 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 476 G C 0.256 175.143 174.900 -0.021 0.000 0.977 476 G CA 0.332 45.433 45.100 0.001 0.000 0.641 476 G HN 0.611 nan 8.290 nan 0.000 0.533 477 K N 0.577 120.954 120.400 -0.038 0.000 2.758 477 K HA 0.237 4.557 4.320 0.000 0.000 0.208 477 K C 0.011 176.601 176.600 -0.016 0.000 1.091 477 K CA -0.254 56.014 56.287 -0.030 0.000 1.059 477 K CB 0.757 33.234 32.500 -0.040 0.000 0.801 477 K HN 0.443 nan 8.250 nan 0.000 0.470 478 E N 2.200 122.404 120.200 0.005 0.000 2.366 478 E HA 0.061 4.411 4.350 0.000 0.000 0.266 478 E C -2.378 174.201 176.600 -0.036 0.000 1.015 478 E CA -1.466 54.933 56.400 -0.002 0.000 0.906 478 E CB 0.045 29.761 29.700 0.026 0.000 0.979 478 E HN 0.023 nan 8.360 nan 0.000 0.443 479 P HA -0.125 nan 4.420 nan 0.000 0.269 479 P C 0.965 178.223 177.300 -0.070 0.000 1.217 479 P CA -0.148 62.935 63.100 -0.030 0.000 0.783 479 P CB 0.502 32.221 31.700 0.033 0.000 0.898 480 V N -0.625 119.268 119.914 -0.036 0.000 2.282 480 V HA -0.324 3.796 4.120 0.000 0.000 0.249 480 V C 2.088 178.139 176.094 -0.071 0.000 1.057 480 V CA 2.387 64.660 62.300 -0.046 0.000 1.032 480 V CB -1.894 29.913 31.823 -0.025 0.000 0.645 480 V HN 0.551 nan 8.190 nan 0.000 0.447 481 H N 0.431 119.407 119.070 -0.157 0.000 2.387 481 H HA -0.097 4.459 4.556 0.000 0.000 0.299 481 H C 1.887 176.990 175.328 -0.374 0.000 1.090 481 H CA 2.090 58.007 56.048 -0.217 0.000 1.332 481 H CB -0.235 29.448 29.762 -0.131 0.000 1.386 481 H HN 0.415 nan 8.280 nan 0.000 0.516 482 L N 0.275 121.105 121.223 -0.655 0.000 2.046 482 L HA -0.110 4.230 4.340 0.000 0.000 0.208 482 L C 1.945 178.455 176.870 -0.599 0.000 1.077 482 L CA 1.561 55.864 54.840 -0.896 0.000 0.747 482 L CB -0.783 40.715 42.059 -0.934 0.000 0.896 482 L HN 0.395 nan 8.230 nan 0.000 0.432 483 L N -0.488 120.570 121.223 -0.276 0.000 2.450 483 L HA -0.114 4.226 4.340 0.000 0.000 0.224 483 L C 2.327 179.102 176.870 -0.158 0.000 1.149 483 L CA 1.008 55.809 54.840 -0.066 0.000 0.816 483 L CB -0.828 41.217 42.059 -0.023 0.000 0.932 483 L HN 0.472 nan 8.230 nan 0.000 0.449 484 S N -1.040 114.484 115.700 -0.293 0.000 2.527 484 S HA 0.011 4.481 4.470 0.000 0.000 0.222 484 S C 1.650 176.054 174.600 -0.327 0.000 0.985 484 S CA 0.135 58.186 58.200 -0.248 0.000 0.921 484 S CB -0.053 63.028 63.200 -0.198 0.000 0.772 484 S HN 0.211 nan 8.310 nan 0.000 0.529 485 L N 0.488 121.357 121.223 -0.589 0.000 2.341 485 L HA 0.401 4.741 4.340 0.000 0.000 0.214 485 L C 0.252 176.779 176.870 -0.571 0.000 1.115 485 L CA 0.525 54.994 54.840 -0.619 0.000 0.820 485 L CB -1.103 40.461 42.059 -0.824 0.000 0.944 485 L HN 0.354 nan 8.230 nan 0.000 0.452 486 F N 1.443 121.337 119.950 -0.094 0.000 2.560 486 F HA 0.233 4.761 4.527 0.000 0.000 0.338 486 F C 0.852 176.597 175.800 -0.092 0.000 1.201 486 F CA -1.077 56.877 58.000 -0.076 0.000 1.291 486 F CB -0.611 38.326 39.000 -0.105 0.000 1.627 486 F HN -0.039 nan 8.300 nan 0.000 0.588 487 K N -0.031 120.374 120.400 0.008 0.000 2.412 487 K HA 0.087 4.407 4.320 0.000 0.000 0.281 487 K C -0.220 176.359 176.600 -0.035 0.000 1.027 487 K CA -0.230 56.040 56.287 -0.027 0.000 0.989 487 K CB 0.472 32.953 32.500 -0.032 0.000 0.935 487 K HN 0.357 nan 8.250 nan 0.000 0.475 488 D N 0.108 120.472 120.400 -0.060 0.000 2.978 488 D HA -0.209 4.431 4.640 0.000 0.000 0.205 488 D C -0.757 175.447 176.300 -0.160 0.000 1.093 488 D CA 2.026 55.974 54.000 -0.087 0.000 1.006 488 D CB -0.824 39.939 40.800 -0.063 0.000 1.116 488 D HN 0.850 nan 8.370 nan 0.000 0.419 489 K N -0.733 119.559 120.400 -0.180 0.000 2.375 489 K HA 0.722 5.043 4.320 0.000 0.000 0.249 489 K C -3.062 173.345 176.600 -0.322 0.000 0.942 489 K CA -1.807 54.255 56.287 -0.375 0.000 0.806 489 K CB 2.750 35.048 32.500 -0.336 0.000 1.227 489 K HN -0.225 nan 8.250 nan 0.000 0.430 490 P HA 0.070 nan 4.420 nan 0.000 0.278 490 P C -0.683 176.469 177.300 -0.247 0.000 1.238 490 P CA -0.672 62.256 63.100 -0.287 0.000 0.794 490 P CB 0.654 32.189 31.700 -0.276 0.000 0.955 491 L N 3.233 124.326 121.223 -0.217 0.000 2.455 491 L HA 0.160 4.500 4.340 0.000 0.000 0.272 491 L C 0.075 176.792 176.870 -0.256 0.000 1.174 491 L CA 0.440 55.109 54.840 -0.284 0.000 0.869 491 L CB -0.418 41.501 42.059 -0.233 0.000 1.130 491 L HN 0.251 nan 8.230 nan 0.000 0.474 492 I N 6.367 126.736 120.570 -0.336 0.000 2.410 492 I HA 0.357 4.527 4.170 0.000 0.000 0.286 492 I C -0.627 175.191 176.117 -0.498 0.000 1.009 492 I CA -0.200 60.855 61.300 -0.407 0.000 1.111 492 I CB 1.339 39.044 38.000 -0.493 0.000 1.262 492 I HN 0.427 nan 8.210 nan 0.000 0.443 493 I N 6.797 127.163 120.570 -0.339 0.000 2.382 493 I HA 0.354 4.524 4.170 0.000 0.000 0.286 493 I C -0.568 175.477 176.117 -0.120 0.000 1.002 493 I CA -0.359 60.836 61.300 -0.175 0.000 1.135 493 I CB 0.855 38.883 38.000 0.047 0.000 1.288 493 I HN 0.430 nan 8.210 nan 0.000 0.448 510 T N 2.691 117.272 114.554 0.046 0.000 2.799 510 T HA 0.678 5.028 4.350 0.000 0.000 0.286 510 T C -0.141 174.594 174.700 0.059 0.000 0.973 510 T CA -0.203 61.931 62.100 0.055 0.000 1.035 510 T CB 1.510 70.399 68.868 0.034 0.000 0.932 510 T HN 0.078 nan 8.240 nan 0.000 0.469 511 R N 1.708 122.267 120.500 0.098 0.000 2.673 511 R HA 0.658 4.999 4.340 0.000 0.000 0.281 511 R C -1.673 174.695 176.300 0.114 0.000 0.991 511 R CA -1.043 55.108 56.100 0.084 0.000 0.896 511 R CB 1.923 32.344 30.300 0.202 0.000 1.201 511 R HN 0.336 nan 8.270 nan 0.000 0.457 512 L N 2.716 123.920 121.223 -0.030 0.000 2.356 512 L HA 0.581 4.921 4.340 0.000 0.000 0.277 512 L C -1.704 175.116 176.870 -0.084 0.000 0.996 512 L CA -0.374 54.514 54.840 0.080 0.000 0.822 512 L CB 1.297 43.406 42.059 0.084 0.000 1.256 512 L HN 0.483 nan 8.230 nan 0.000 0.413 513 F N 2.949 123.002 119.950 0.172 0.000 2.495 513 F HA 0.527 5.054 4.527 0.000 0.000 0.327 513 F C 0.082 175.852 175.800 -0.050 0.000 1.103 513 F CA -0.408 57.637 58.000 0.074 0.000 0.949 513 F CB 1.848 40.874 39.000 0.043 0.000 1.142 513 F HN 0.437 nan 8.300 nan 0.000 0.457 514 Q N 2.856 122.619 119.800 -0.060 0.000 2.290 514 Q HA 0.620 4.960 4.340 0.000 0.000 0.259 514 Q C -1.666 174.147 176.000 -0.312 0.000 0.941 514 Q CA -0.617 54.859 55.803 -0.545 0.000 0.912 514 Q CB 1.589 30.053 28.738 -0.457 0.000 1.244 514 Q HN 0.573 nan 8.270 nan 0.000 0.441 515 V N 5.305 125.000 119.914 -0.366 0.000 2.347 515 V HA 0.552 4.672 4.120 0.000 0.000 0.280 515 V C -0.307 175.685 176.094 -0.171 0.000 1.021 515 V CA -0.612 61.578 62.300 -0.184 0.000 0.847 515 V CB 1.239 32.995 31.823 -0.112 0.000 0.990 515 V HN 0.756 nan 8.190 nan 0.000 0.444 516 R N 4.568 124.992 120.500 -0.126 0.000 2.621 516 R HA 0.650 4.990 4.340 0.000 0.000 0.284 516 R C -1.114 175.133 176.300 -0.088 0.000 0.998 516 R CA -0.793 55.246 56.100 -0.103 0.000 0.895 516 R CB 2.035 32.276 30.300 -0.098 0.000 1.195 516 R HN 0.703 nan 8.270 nan 0.000 0.450 517 R N 3.114 123.567 120.500 -0.078 0.000 2.513 517 R HA 0.328 4.668 4.340 0.000 0.000 0.301 517 R C -1.582 174.677 176.300 -0.068 0.000 0.968 517 R CA -0.819 55.236 56.100 -0.074 0.000 0.872 517 R CB 1.352 31.611 30.300 -0.068 0.000 1.177 517 R HN 0.839 nan 8.270 nan 0.000 0.444 518 N N 4.643 123.296 118.700 -0.077 0.000 2.491 518 N HA 0.285 5.025 4.740 0.000 0.000 0.274 518 N C -0.747 174.722 175.510 -0.069 0.000 1.023 518 N CA -0.791 52.215 53.050 -0.073 0.000 0.902 518 N CB 0.996 39.426 38.487 -0.095 0.000 1.267 518 N HN 0.620 nan 8.380 nan 0.000 0.503 519 L N 0.562 121.751 121.223 -0.056 0.000 3.546 519 L HA -0.218 4.123 4.340 0.000 0.000 0.668 519 L C 1.068 177.906 176.870 -0.053 0.000 1.139 519 L CA 0.370 55.178 54.840 -0.053 0.000 1.122 519 L CB -2.498 39.528 42.059 -0.054 0.000 1.545 519 L HN 1.052 nan 8.230 nan 0.000 0.851 520 A N 0.958 123.747 122.820 -0.051 0.000 5.218 520 A HA -0.280 4.041 4.320 0.000 0.000 0.318 520 A C 1.528 179.079 177.584 -0.056 0.000 1.887 520 A CA 3.429 55.435 52.037 -0.051 0.000 0.712 520 A CB -1.914 17.058 19.000 -0.046 0.000 1.343 520 A HN 2.664 nan 8.150 nan 0.000 0.377 521 S N -0.886 114.782 115.700 -0.053 0.000 4.139 521 S HA -0.226 4.245 4.470 0.000 0.000 0.603 521 S C 0.533 175.100 174.600 -0.056 0.000 1.897 521 S CA 2.386 60.553 58.200 -0.055 0.000 4.241 521 S CB -1.483 61.680 63.200 -0.061 0.000 0.221 521 S HN 2.650 nan 8.310 nan 0.000 0.488 522 I N 0.501 121.035 120.570 -0.060 0.000 3.102 522 I HA 0.503 4.673 4.170 0.000 0.000 0.310 522 I C -0.851 175.220 176.117 -0.077 0.000 1.246 522 I CA -0.455 60.806 61.300 -0.064 0.000 0.979 522 I CB 2.271 40.242 38.000 -0.048 0.000 1.267 522 I HN 0.806 nan 8.210 nan 0.000 0.451 523 T N 4.956 119.455 114.554 -0.090 0.000 2.794 523 T HA 0.370 4.720 4.350 0.000 0.000 0.296 523 T C -0.242 174.396 174.700 -0.104 0.000 0.949 523 T CA -0.256 61.785 62.100 -0.098 0.000 1.101 523 T CB 0.203 69.005 68.868 -0.110 0.000 0.905 523 T HN 0.369 nan 8.240 nan 0.000 0.516 524 R N 2.910 123.353 120.500 -0.094 0.000 2.338 524 R HA 0.522 4.862 4.340 0.000 0.000 0.317 524 R C -0.517 175.732 176.300 -0.086 0.000 0.968 524 R CA -0.581 55.465 56.100 -0.090 0.000 0.849 524 R CB 1.220 31.477 30.300 -0.070 0.000 1.128 524 R HN 0.578 nan 8.270 nan 0.000 0.448 525 I N 3.490 124.008 120.570 -0.087 0.000 2.362 525 I HA 0.331 4.501 4.170 0.000 0.000 0.289 525 I C -0.550 175.563 176.117 -0.006 0.000 0.994 525 I CA -0.917 60.353 61.300 -0.049 0.000 1.158 525 I CB 1.853 39.815 38.000 -0.064 0.000 1.315 525 I HN 0.176 nan 8.210 nan 0.000 0.451 526 V N 5.545 125.484 119.914 0.043 0.000 2.483 526 V HA 0.236 4.356 4.120 0.000 0.000 0.297 526 V C 0.011 176.123 176.094 0.030 0.000 1.027 526 V CA -0.763 61.563 62.300 0.043 0.000 0.855 526 V CB 1.871 33.705 31.823 0.018 0.000 0.995 526 V HN 0.732 nan 8.190 nan 0.000 0.424 527 E N 3.351 123.513 120.200 -0.064 0.000 2.376 527 E HA 0.405 4.755 4.350 0.000 0.000 0.266 527 E C -0.430 176.066 176.600 -0.172 0.000 1.009 527 E CA -0.178 55.972 56.400 -0.417 0.000 0.902 527 E CB 1.144 30.582 29.700 -0.436 0.000 0.972 527 E HN 0.652 nan 8.360 nan 0.000 0.439 528 V N 0.815 120.631 119.914 -0.163 0.000 3.155 528 V HA 0.426 4.546 4.120 0.000 0.000 0.313 528 V C -0.428 175.651 176.094 -0.025 0.000 1.162 528 V CA -1.261 61.028 62.300 -0.019 0.000 1.048 528 V CB 1.713 33.593 31.823 0.095 0.000 1.092 528 V HN 0.552 nan 8.190 nan 0.000 0.447 529 D N 1.427 121.838 120.400 0.019 0.000 2.472 529 D HA 0.164 4.804 4.640 0.000 0.000 0.237 529 D C 0.922 177.222 176.300 -0.001 0.000 1.141 529 D CA 0.350 54.357 54.000 0.012 0.000 0.875 529 D CB 1.458 42.279 40.800 0.034 0.000 1.192 529 D HN 0.910 nan 8.370 nan 0.000 0.450 530 V N -0.853 119.052 119.914 -0.016 0.000 3.111 530 V HA 0.130 4.250 4.120 0.000 0.000 0.381 530 V C -0.120 175.945 176.094 -0.049 0.000 1.387 530 V CA -0.292 61.988 62.300 -0.033 0.000 1.550 530 V CB -0.968 30.838 31.823 -0.027 0.000 1.305 530 V HN 0.168 nan 8.190 nan 0.000 0.494 531 D N 0.938 121.313 120.400 -0.042 0.000 2.326 531 D HA 0.760 5.400 4.640 0.000 0.000 0.248 531 D C 1.142 177.392 176.300 -0.084 0.000 1.001 531 D CA 0.101 54.073 54.000 -0.046 0.000 0.961 531 D CB 2.069 42.864 40.800 -0.009 0.000 1.183 531 D HN 0.178 nan 8.370 nan 0.000 0.502 532 A N 1.191 123.979 122.820 -0.054 0.000 1.969 532 A HA -0.153 4.168 4.320 0.000 0.000 0.218 532 A C 1.336 178.924 177.584 0.006 0.000 1.169 532 A CA 1.081 53.107 52.037 -0.018 0.000 0.635 532 A CB -0.600 18.457 19.000 0.095 0.000 0.810 532 A HN 0.608 nan 8.150 nan 0.000 0.445 533 N N -0.244 118.469 118.700 0.020 0.000 2.449 533 N HA 0.049 4.789 4.740 0.000 0.000 0.191 533 N C 0.832 176.359 175.510 0.027 0.000 1.161 533 N CA 1.008 54.092 53.050 0.057 0.000 0.863 533 N CB -0.407 38.108 38.487 0.046 0.000 0.980 533 N HN 0.197 nan 8.380 nan 0.000 0.458 534 S N -0.017 115.663 115.700 -0.034 0.000 2.470 534 S HA 0.212 4.682 4.470 0.000 0.000 0.225 534 S C 0.811 175.329 174.600 -0.135 0.000 1.006 534 S CA -0.314 57.887 58.200 0.002 0.000 0.934 534 S CB 0.021 63.241 63.200 0.033 0.000 0.778 534 S HN 0.296 nan 8.310 nan 0.000 0.517 535 L N 2.399 123.321 121.223 -0.501 0.000 2.482 535 L HA 0.200 4.540 4.340 0.000 0.000 0.273 535 L C 0.410 176.976 176.870 -0.507 0.000 1.228 535 L CA -0.064 54.082 54.840 -1.156 0.000 0.827 535 L CB 0.136 41.260 42.059 -1.559 0.000 1.099 535 L HN 0.196 nan 8.230 nan 0.000 0.494 536 N N -0.583 117.962 118.700 -0.258 0.000 2.578 536 N HA 0.101 4.841 4.740 0.000 0.000 0.282 536 N C -0.053 175.688 175.510 0.384 0.000 1.119 536 N CA -0.271 52.910 53.050 0.218 0.000 0.948 536 N CB 1.860 40.570 38.487 0.371 0.000 1.546 536 N HN 0.454 nan 8.380 nan 0.000 0.525 537 S N 1.791 117.654 115.700 0.273 0.000 2.440 537 S HA -0.090 4.380 4.470 0.000 0.000 0.238 537 S C 1.379 176.031 174.600 0.088 0.000 1.010 537 S CA 0.667 58.994 58.200 0.212 0.000 0.972 537 S CB -0.079 63.242 63.200 0.201 0.000 0.774 537 S HN 0.657 nan 8.310 nan 0.000 0.501 538 N N 0.509 119.251 118.700 0.069 0.000 2.424 538 N HA -0.017 4.723 4.740 0.000 0.000 0.178 538 N C -0.602 174.926 175.510 0.029 0.000 1.060 538 N CA 0.575 53.629 53.050 0.007 0.000 0.901 538 N CB 0.290 38.732 38.487 -0.076 0.000 0.979 538 N HN 0.304 nan 8.380 nan 0.000 0.451 539 D N -0.294 120.177 120.400 0.118 0.000 2.467 539 D HA 0.328 4.968 4.640 0.000 0.000 0.245 539 D C -0.394 175.991 176.300 0.140 0.000 1.038 539 D CA -0.499 53.536 54.000 0.059 0.000 1.038 539 D CB 2.202 42.968 40.800 -0.057 0.000 1.278 539 D HN -0.287 nan 8.370 nan 0.000 0.564 540 V N 0.544 120.464 119.914 0.010 0.000 2.612 540 V HA 0.508 4.628 4.120 0.000 0.000 0.301 540 V C -0.578 175.546 176.094 0.050 0.000 1.046 540 V CA -0.586 61.780 62.300 0.111 0.000 0.946 540 V CB 0.973 32.807 31.823 0.019 0.000 1.003 540 V HN 0.351 nan 8.190 nan 0.000 0.459 541 F N 1.594 121.710 119.950 0.277 0.000 2.563 541 F HA 0.691 5.218 4.527 0.000 0.000 0.316 541 F C -0.215 175.743 175.800 0.263 0.000 1.076 541 F CA -0.931 57.238 58.000 0.281 0.000 0.921 541 F CB 2.290 41.476 39.000 0.310 0.000 1.209 541 F HN 0.139 nan 8.300 nan 0.000 0.462 542 V N 4.216 124.377 119.914 0.411 0.000 2.378 542 V HA 0.329 4.449 4.120 0.000 0.000 0.288 542 V C -0.584 175.754 176.094 0.406 0.000 1.016 542 V CA -0.705 61.801 62.300 0.343 0.000 0.840 542 V CB 1.805 33.751 31.823 0.205 0.000 0.994 542 V HN 0.587 nan 8.190 nan 0.000 0.431 543 L N 5.691 127.146 121.223 0.386 0.000 2.283 543 L HA 0.496 4.836 4.340 0.000 0.000 0.281 543 L C 0.254 177.285 176.870 0.268 0.000 1.033 543 L CA -0.382 54.661 54.840 0.339 0.000 0.848 543 L CB 0.779 43.073 42.059 0.391 0.000 1.226 543 L HN 0.638 nan 8.230 nan 0.000 0.429 544 K N 6.096 126.642 120.400 0.242 0.000 2.276 544 K HA 0.412 4.732 4.320 0.000 0.000 0.285 544 K C -0.891 175.785 176.600 0.127 0.000 1.062 544 K CA -0.512 55.875 56.287 0.167 0.000 0.918 544 K CB 0.784 33.399 32.500 0.191 0.000 1.055 544 K HN 0.600 nan 8.250 nan 0.000 0.477 545 L N 5.857 127.130 121.223 0.083 0.000 2.416 545 L HA 0.307 4.648 4.340 0.000 0.000 0.262 545 L C -1.578 175.318 176.870 0.045 0.000 1.093 545 L CA -2.328 52.550 54.840 0.064 0.000 0.801 545 L CB 0.934 43.023 42.059 0.050 0.000 1.191 545 L HN 0.527 nan 8.230 nan 0.000 0.459 546 P HA -0.166 nan 4.420 nan 0.000 0.222 546 P C 0.777 178.088 177.300 0.018 0.000 1.147 546 P CA 0.849 63.966 63.100 0.029 0.000 0.790 546 P CB 0.071 31.786 31.700 0.026 0.000 0.780 547 Q N -1.140 118.667 119.800 0.012 0.000 2.322 547 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 547 Q C -0.274 175.721 176.000 -0.007 0.000 0.923 547 Q CA 0.037 55.841 55.803 0.002 0.000 0.949 547 Q CB -0.745 27.992 28.738 -0.001 0.000 1.039 547 Q HN -0.005 nan 8.270 nan 0.000 0.496 548 N N 1.012 119.710 118.700 -0.004 0.000 2.756 548 N HA -0.149 4.591 4.740 0.000 0.000 0.248 548 N C -1.166 174.327 175.510 -0.028 0.000 1.062 548 N CA 1.305 54.347 53.050 -0.012 0.000 0.696 548 N CB -1.332 37.145 38.487 -0.016 0.000 0.946 548 N HN 0.765 nan 8.380 nan 0.000 0.548 549 S N -2.677 113.002 115.700 -0.035 0.000 2.776 549 S HA 0.971 5.441 4.470 0.000 0.000 0.292 549 S C 0.273 174.819 174.600 -0.090 0.000 1.187 549 S CA 0.106 58.261 58.200 -0.074 0.000 0.834 549 S CB 2.711 65.855 63.200 -0.095 0.000 1.199 549 S HN 0.940 nan 8.310 nan 0.000 0.514 550 G N -0.578 108.107 108.800 -0.192 0.000 2.367 550 G HA2 0.439 4.399 3.960 0.000 0.000 0.272 550 G HA3 0.439 4.399 3.960 0.000 0.000 0.272 550 G C -2.533 172.136 174.900 -0.385 0.000 1.271 550 G CA -0.713 44.243 45.100 -0.239 0.000 0.893 550 G HN 0.814 nan 8.290 nan 0.000 0.485 551 Y N -0.543 119.838 120.300 0.135 0.000 2.462 551 Y HA 0.711 5.261 4.550 0.000 0.000 0.346 551 Y C 0.343 176.324 175.900 0.135 0.000 0.976 551 Y CA -0.792 57.378 58.100 0.118 0.000 1.044 551 Y CB 2.233 40.785 38.460 0.153 0.000 1.230 551 Y HN 0.390 nan 8.280 nan 0.000 0.455 552 I N 2.451 123.152 120.570 0.219 0.000 2.307 552 I HA 0.104 4.274 4.170 0.000 0.000 0.289 552 I C -1.100 175.114 176.117 0.161 0.000 1.021 552 I CA -0.359 61.052 61.300 0.185 0.000 1.224 552 I CB 0.740 38.794 38.000 0.090 0.000 1.376 552 I HN 0.637 nan 8.210 nan 0.000 0.470 553 W N 8.291 129.595 121.300 0.005 0.000 2.283 553 W HA 0.509 5.169 4.660 0.000 0.000 0.317 553 W C -0.977 175.532 176.519 -0.017 0.000 1.042 553 W CA -0.621 56.636 57.345 -0.146 0.000 1.348 553 W CB 0.949 30.248 29.460 -0.268 0.000 1.216 553 W HN 0.117 nan 8.180 nan 0.000 0.404 554 V N 7.973 127.606 119.914 -0.469 0.000 2.408 554 V HA 0.391 4.511 4.120 0.000 0.000 0.267 554 V C 1.164 176.724 176.094 -0.891 0.000 1.047 554 V CA -0.394 61.630 62.300 -0.460 0.000 0.937 554 V CB 0.103 31.753 31.823 -0.287 0.000 0.999 554 V HN 0.707 nan 8.190 nan 0.000 0.472 555 G N 3.717 112.059 108.800 -0.764 0.000 2.636 555 G HA2 0.155 4.115 3.960 0.000 0.000 0.246 555 G HA3 0.155 4.115 3.960 0.000 0.000 0.246 555 G C 0.736 175.423 174.900 -0.355 0.000 1.216 555 G CA -0.421 44.255 45.100 -0.706 0.000 0.854 555 G HN 0.740 nan 8.290 nan 0.000 0.572 556 K N 0.500 120.768 120.400 -0.220 0.000 2.148 556 K HA -0.048 4.272 4.320 0.000 0.000 0.204 556 K C 1.846 178.407 176.600 -0.065 0.000 1.050 556 K CA 1.085 57.304 56.287 -0.113 0.000 0.942 556 K CB 0.148 32.629 32.500 -0.031 0.000 0.724 556 K HN 0.458 nan 8.250 nan 0.000 0.446 557 G N 0.341 109.114 108.800 -0.044 0.000 4.098 557 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 557 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 557 G C -0.507 174.376 174.900 -0.027 0.000 1.187 557 G CA -0.305 44.784 45.100 -0.018 0.000 0.964 557 G HN 0.173 nan 8.290 nan 0.000 0.559 558 A N 0.760 123.547 122.820 -0.055 0.000 2.306 558 A HA 0.759 5.079 4.320 0.000 0.000 0.314 558 A C 0.712 178.267 177.584 -0.049 0.000 1.164 558 A CA -0.298 51.707 52.037 -0.052 0.000 0.822 558 A CB 0.847 19.803 19.000 -0.073 0.000 1.130 558 A HN 0.734 nan 8.150 nan 0.000 0.496 559 S N 1.085 116.760 115.700 -0.042 0.000 2.617 559 S HA 0.253 4.723 4.470 0.000 0.000 0.269 559 S C 0.861 175.435 174.600 -0.044 0.000 1.292 559 S CA -0.101 58.075 58.200 -0.040 0.000 1.010 559 S CB 1.132 64.309 63.200 -0.037 0.000 0.944 559 S HN 0.762 nan 8.310 nan 0.000 0.536 560 Q N 0.849 120.625 119.800 -0.041 0.000 2.124 560 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 560 Q C 1.526 177.501 176.000 -0.041 0.000 0.977 560 Q CA 2.028 57.807 55.803 -0.040 0.000 0.850 560 Q CB -0.617 28.099 28.738 -0.035 0.000 0.901 560 Q HN 0.874 nan 8.270 nan 0.000 0.429 561 E N 0.228 120.401 120.200 -0.044 0.000 2.153 561 E HA -0.166 4.185 4.350 0.000 0.000 0.194 561 E C 1.808 178.376 176.600 -0.053 0.000 0.988 561 E CA 1.388 57.758 56.400 -0.049 0.000 0.811 561 E CB -0.059 29.609 29.700 -0.053 0.000 0.746 561 E HN 0.523 nan 8.360 nan 0.000 0.466 562 E N 0.369 120.539 120.200 -0.052 0.000 2.152 562 E HA -0.167 4.183 4.350 0.000 0.000 0.192 562 E C 1.879 178.454 176.600 -0.042 0.000 0.983 562 E CA 0.690 57.057 56.400 -0.054 0.000 0.818 562 E CB 0.045 29.711 29.700 -0.056 0.000 0.758 562 E HN 0.273 nan 8.360 nan 0.000 0.467 563 E N 0.833 121.010 120.200 -0.038 0.000 2.106 563 E HA -0.163 4.188 4.350 0.000 0.000 0.192 563 E C 1.784 178.373 176.600 -0.018 0.000 0.984 563 E CA 0.855 57.238 56.400 -0.028 0.000 0.806 563 E CB 0.215 29.894 29.700 -0.035 0.000 0.750 563 E HN 0.041 nan 8.360 nan 0.000 0.458 564 K N -0.556 119.830 120.400 -0.023 0.000 2.057 564 K HA -0.098 4.222 4.320 0.000 0.000 0.207 564 K C 2.093 178.695 176.600 0.003 0.000 1.049 564 K CA 1.070 57.349 56.287 -0.013 0.000 0.931 564 K CB -0.224 32.259 32.500 -0.029 0.000 0.714 564 K HN 0.171 nan 8.250 nan 0.000 0.440 565 G N 1.055 109.841 108.800 -0.022 0.000 2.446 565 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 565 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 565 G C 1.586 176.500 174.900 0.024 0.000 1.168 565 G CA 1.080 46.170 45.100 -0.016 0.000 0.771 565 G HN 0.371 nan 8.290 nan 0.000 0.551 566 A N 1.183 124.005 122.820 0.003 0.000 1.859 566 A HA -0.145 4.176 4.320 0.000 0.000 0.217 566 A C 2.155 179.744 177.584 0.009 0.000 1.198 566 A CA 2.164 54.207 52.037 0.009 0.000 0.629 566 A CB -0.645 18.369 19.000 0.022 0.000 0.830 566 A HN 0.461 nan 8.150 nan 0.000 0.446 567 E N -2.064 118.146 120.200 0.017 0.000 2.209 567 E HA -0.214 4.136 4.350 0.000 0.000 0.196 567 E C 1.758 178.365 176.600 0.013 0.000 0.993 567 E CA 1.409 57.813 56.400 0.008 0.000 0.819 567 E CB -0.277 29.430 29.700 0.010 0.000 0.745 567 E HN 0.816 nan 8.360 nan 0.000 0.477 568 Y N 0.775 121.026 120.300 -0.082 0.000 2.184 568 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 568 Y C 2.085 177.910 175.900 -0.125 0.000 1.129 568 Y CA 1.217 59.261 58.100 -0.095 0.000 1.144 568 Y CB -0.128 38.274 38.460 -0.096 0.000 0.995 568 Y HN -0.133 nan 8.280 nan 0.000 0.513 569 V N 0.536 120.393 119.914 -0.095 0.000 2.332 569 V HA -0.307 3.813 4.120 0.000 0.000 0.248 569 V C 2.677 178.598 176.094 -0.287 0.000 1.055 569 V CA 1.679 63.821 62.300 -0.265 0.000 1.038 569 V CB -2.095 29.522 31.823 -0.343 0.000 0.651 569 V HN 0.496 nan 8.190 nan 0.000 0.450 570 A N 1.698 124.406 122.820 -0.188 0.000 1.903 570 A HA -0.283 4.037 4.320 0.000 0.000 0.219 570 A C 2.569 180.052 177.584 -0.168 0.000 1.191 570 A CA 3.103 55.056 52.037 -0.141 0.000 0.638 570 A CB -1.067 17.885 19.000 -0.081 0.000 0.823 570 A HN 0.794 nan 8.150 nan 0.000 0.451 571 S N -0.776 114.795 115.700 -0.216 0.000 2.428 571 S HA -0.056 4.414 4.470 0.000 0.000 0.230 571 S C 1.669 176.110 174.600 -0.265 0.000 1.014 571 S CA 1.230 59.294 58.200 -0.226 0.000 0.957 571 S CB -0.681 62.371 63.200 -0.245 0.000 0.784 571 S HN 0.270 nan 8.310 nan 0.000 0.499 572 V N 1.916 121.617 119.914 -0.354 0.000 2.453 572 V HA 0.031 4.151 4.120 0.000 0.000 0.247 572 V C 2.199 178.187 176.094 -0.177 0.000 1.048 572 V CA 1.358 63.483 62.300 -0.291 0.000 1.049 572 V CB -0.781 30.847 31.823 -0.325 0.000 0.672 572 V HN 0.471 nan 8.190 nan 0.000 0.457 573 L N -0.729 120.390 121.223 -0.173 0.000 2.599 573 L HA 0.125 4.465 4.340 0.000 0.000 0.230 573 L C 0.834 177.656 176.870 -0.081 0.000 1.141 573 L CA 0.235 55.010 54.840 -0.109 0.000 0.877 573 L CB -0.616 41.377 42.059 -0.110 0.000 1.009 573 L HN 0.265 nan 8.230 nan 0.000 0.447 574 K N -0.176 120.165 120.400 -0.098 0.000 3.419 574 K HA -0.225 4.095 4.320 0.000 0.000 0.272 574 K C -0.495 176.069 176.600 -0.060 0.000 0.973 574 K CA 0.242 56.483 56.287 -0.077 0.000 0.749 574 K CB -1.597 30.866 32.500 -0.061 0.000 1.403 574 K HN 0.357 nan 8.250 nan 0.000 0.456 575 C N 1.296 120.557 119.300 -0.066 0.000 2.345 575 C HA 0.388 4.848 4.460 0.000 0.000 0.323 575 C C 0.061 175.019 174.990 -0.054 0.000 1.276 575 C CA -1.019 57.969 59.018 -0.049 0.000 1.543 575 C CB 0.721 28.439 27.740 -0.037 0.000 2.211 575 C HN 0.513 nan 8.230 nan 0.000 0.493 576 K N 4.421 124.789 120.400 -0.055 0.000 2.250 576 K HA 0.351 4.671 4.320 0.000 0.000 0.285 576 K C 0.398 176.951 176.600 -0.078 0.000 1.097 576 K CA 0.121 56.372 56.287 -0.061 0.000 0.913 576 K CB 0.430 32.895 32.500 -0.058 0.000 1.179 576 K HN 0.881 nan 8.250 nan 0.000 0.462 577 T N 1.502 116.017 114.554 -0.066 0.000 2.907 577 T HA 0.421 4.771 4.350 0.000 0.000 0.284 577 T C -0.393 174.265 174.700 -0.071 0.000 1.004 577 T CA -1.024 61.035 62.100 -0.068 0.000 1.063 577 T CB 1.268 70.122 68.868 -0.022 0.000 0.992 577 T HN 0.392 nan 8.240 nan 0.000 0.483 578 L N 2.100 123.266 121.223 -0.095 0.000 2.307 578 L HA 0.557 4.897 4.340 0.000 0.000 0.284 578 L C 0.258 177.149 176.870 0.034 0.000 1.023 578 L CA -0.841 53.974 54.840 -0.041 0.000 0.810 578 L CB 1.490 43.510 42.059 -0.065 0.000 1.231 578 L HN 0.769 nan 8.230 nan 0.000 0.423 579 R N 6.205 126.716 120.500 0.018 0.000 2.202 579 R HA 0.524 4.864 4.340 0.000 0.000 0.334 579 R C -0.987 175.306 176.300 -0.012 0.000 1.036 579 R CA -0.416 55.688 56.100 0.007 0.000 0.878 579 R CB 0.228 30.517 30.300 -0.018 0.000 1.067 579 R HN 0.760 nan 8.270 nan 0.000 0.457 580 I N 0.112 120.656 120.570 -0.044 0.000 2.693 580 I HA 0.492 4.663 4.170 0.000 0.000 0.303 580 I C -0.838 175.129 176.117 -0.251 0.000 1.025 580 I CA -1.153 60.073 61.300 -0.124 0.000 1.086 580 I CB 2.172 40.065 38.000 -0.179 0.000 1.268 580 I HN 0.489 nan 8.210 nan 0.000 0.440 581 Q N 2.467 122.115 119.800 -0.254 0.000 2.257 581 Q HA 0.287 4.628 4.340 0.000 0.000 0.262 581 Q C -0.669 175.098 176.000 -0.389 0.000 0.997 581 Q CA -0.785 54.805 55.803 -0.355 0.000 0.873 581 Q CB 1.907 30.520 28.738 -0.209 0.000 1.312 581 Q HN 0.738 nan 8.270 nan 0.000 0.450 582 E N 0.987 120.829 120.200 -0.596 0.000 2.480 582 E HA 0.091 4.442 4.350 0.000 0.000 0.258 582 E C 0.389 177.008 176.600 0.032 0.000 0.984 582 E CA 1.239 57.488 56.400 -0.252 0.000 0.930 582 E CB -0.097 29.392 29.700 -0.353 0.000 0.936 582 E HN 0.812 nan 8.360 nan 0.000 0.466 583 G N 4.477 113.414 108.800 0.229 0.000 2.258 583 G HA2 -0.271 3.690 3.960 0.000 0.000 0.233 583 G HA3 -0.271 3.690 3.960 0.000 0.000 0.233 583 G C 0.693 175.683 174.900 0.150 0.000 1.006 583 G CA 0.294 45.511 45.100 0.194 0.000 0.620 583 G HN 0.577 nan 8.290 nan 0.000 0.511 584 E N 1.167 121.418 120.200 0.086 0.000 2.685 584 E HA 0.397 4.747 4.350 0.000 0.000 0.208 584 E C 0.094 176.708 176.600 0.025 0.000 0.996 584 E CA -0.126 56.303 56.400 0.048 0.000 1.054 584 E CB 0.346 30.043 29.700 -0.005 0.000 1.075 584 E HN 0.651 nan 8.360 nan 0.000 0.460 585 E N 2.153 122.392 120.200 0.065 0.000 2.376 585 E HA 0.088 4.438 4.350 0.000 0.000 0.266 585 E C -1.948 174.650 176.600 -0.004 0.000 1.009 585 E CA -1.254 55.090 56.400 -0.094 0.000 0.902 585 E CB 0.112 29.679 29.700 -0.222 0.000 0.972 585 E HN 0.101 nan 8.360 nan 0.000 0.439 586 P HA 0.023 nan 4.420 nan 0.000 0.275 586 P C 0.097 177.430 177.300 0.054 0.000 1.266 586 P CA -0.229 62.885 63.100 0.023 0.000 0.793 586 P CB 0.861 32.582 31.700 0.036 0.000 1.074 587 E N -0.385 119.894 120.200 0.132 0.000 2.371 587 E HA -0.124 4.226 4.350 0.000 0.000 0.194 587 E C 1.773 178.464 176.600 0.151 0.000 1.012 587 E CA 0.841 57.370 56.400 0.214 0.000 0.860 587 E CB -0.277 29.535 29.700 0.185 0.000 0.811 587 E HN 0.545 nan 8.360 nan 0.000 0.502 588 E N -1.058 119.197 120.200 0.093 0.000 2.285 588 E HA -0.133 4.217 4.350 0.000 0.000 0.194 588 E C 1.542 178.134 176.600 -0.013 0.000 0.997 588 E CA 0.347 56.803 56.400 0.094 0.000 0.845 588 E CB -0.175 29.631 29.700 0.176 0.000 0.782 588 E HN 0.390 nan 8.360 nan 0.000 0.491 589 F N -0.315 119.363 119.950 -0.454 0.000 2.134 589 F HA -0.186 4.341 4.527 0.000 0.000 0.299 589 F C 1.349 176.852 175.800 -0.495 0.000 1.097 589 F CA 1.654 59.163 58.000 -0.818 0.000 1.264 589 F CB -0.142 38.121 39.000 -1.229 0.000 1.001 589 F HN 0.092 nan 8.300 nan 0.000 0.479 590 W N 0.382 121.567 121.300 -0.191 0.000 2.418 590 W HA -0.103 4.557 4.660 0.000 0.000 0.292 590 W C 2.117 178.519 176.519 -0.194 0.000 1.213 590 W CA 0.779 57.986 57.345 -0.230 0.000 1.283 590 W CB -0.746 28.673 29.460 -0.068 0.000 1.119 590 W HN -0.045 nan 8.180 nan 0.000 0.542 591 N N 0.020 118.774 118.700 0.091 0.000 2.166 591 N HA -0.152 4.589 4.740 0.000 0.000 0.186 591 N C 1.615 177.119 175.510 -0.008 0.000 1.019 591 N CA 1.887 54.965 53.050 0.048 0.000 0.856 591 N CB -0.524 38.001 38.487 0.063 0.000 0.993 591 N HN -0.087 nan 8.380 nan 0.000 0.426 592 S N -0.098 115.564 115.700 -0.063 0.000 2.461 592 S HA 0.120 4.591 4.470 0.000 0.000 0.228 592 S C 1.519 176.043 174.600 -0.126 0.000 1.005 592 S CA 0.449 58.610 58.200 -0.064 0.000 0.942 592 S CB 0.039 63.229 63.200 -0.016 0.000 0.776 592 S HN 0.266 nan 8.310 nan 0.000 0.514 593 L N 0.885 121.977 121.223 -0.219 0.000 2.591 593 L HA 0.244 4.585 4.340 0.000 0.000 0.228 593 L C 1.361 178.181 176.870 -0.084 0.000 1.133 593 L CA 0.170 54.891 54.840 -0.199 0.000 0.880 593 L CB -0.449 41.414 42.059 -0.326 0.000 1.033 593 L HN 0.450 nan 8.230 nan 0.000 0.450 594 G N 0.376 109.149 108.800 -0.046 0.000 2.248 594 G HA2 0.009 3.969 3.960 0.000 0.000 0.263 594 G HA3 0.009 3.969 3.960 0.000 0.000 0.263 594 G C 0.465 175.361 174.900 -0.006 0.000 1.082 594 G CA 0.040 45.129 45.100 -0.018 0.000 0.863 594 G HN 0.814 nan 8.290 nan 0.000 0.495 595 G N -1.317 107.495 108.800 0.020 0.000 2.674 595 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 595 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 595 G C -0.361 174.536 174.900 -0.006 0.000 1.195 595 G CA 0.128 45.232 45.100 0.008 0.000 0.776 595 G HN 1.067 nan 8.290 nan 0.000 0.654 596 K N 1.105 121.408 120.400 -0.162 0.000 2.312 596 K HA 0.516 4.836 4.320 0.000 0.000 0.287 596 K C 0.200 176.583 176.600 -0.362 0.000 1.062 596 K CA -0.097 55.878 56.287 -0.520 0.000 0.934 596 K CB 0.272 32.076 32.500 -1.160 0.000 1.027 596 K HN 0.520 nan 8.250 nan 0.000 0.478 597 K N 2.628 122.864 120.400 -0.273 0.000 2.480 597 K HA 0.210 4.530 4.320 0.000 0.000 0.258 597 K C -1.376 175.105 176.600 -0.197 0.000 0.990 597 K CA -1.107 55.068 56.287 -0.187 0.000 0.857 597 K CB 1.179 33.624 32.500 -0.092 0.000 1.384 597 K HN 0.545 nan 8.250 nan 0.000 0.446 598 D N 2.275 122.564 120.400 -0.185 0.000 2.472 598 D HA 0.006 4.646 4.640 0.000 0.000 0.248 598 D C -0.348 175.881 176.300 -0.118 0.000 1.174 598 D CA 0.821 54.689 54.000 -0.219 0.000 0.883 598 D CB -0.077 40.639 40.800 -0.139 0.000 1.149 598 D HN 0.254 nan 8.370 nan 0.000 0.488 599 Y N -0.664 119.608 120.300 -0.047 0.000 2.732 599 Y HA 0.462 5.012 4.550 0.000 0.000 0.327 599 Y C 0.217 176.105 175.900 -0.020 0.000 1.162 599 Y CA -1.536 56.536 58.100 -0.047 0.000 1.238 599 Y CB 0.099 38.510 38.460 -0.083 0.000 1.443 599 Y HN 0.099 nan 8.280 nan 0.000 0.584 600 Q N 1.097 121.102 119.800 0.341 0.000 2.409 600 Q HA 0.294 4.635 4.340 0.000 0.000 0.240 600 Q C -0.630 175.518 176.000 0.247 0.000 1.226 600 Q CA 0.154 56.064 55.803 0.178 0.000 0.895 600 Q CB 0.076 28.854 28.738 0.066 0.000 1.491 600 Q HN 0.641 nan 8.270 nan 0.000 0.509 601 T N 0.743 115.411 114.554 0.189 0.000 2.912 601 T HA 0.633 4.983 4.350 0.000 0.000 0.299 601 T C -1.113 173.647 174.700 0.101 0.000 1.052 601 T CA -0.480 61.729 62.100 0.181 0.000 0.996 601 T CB 1.387 70.397 68.868 0.237 0.000 1.070 601 T HN 0.518 nan 8.240 nan 0.000 0.465 602 S N 3.925 119.680 115.700 0.092 0.000 2.565 602 S HA 0.613 5.083 4.470 0.000 0.000 0.269 602 S C -2.563 172.110 174.600 0.122 0.000 1.153 602 S CA -1.135 57.136 58.200 0.119 0.000 0.835 602 S CB 1.496 64.803 63.200 0.178 0.000 1.122 602 S HN 0.409 nan 8.310 nan 0.000 0.462 603 P HA -0.103 nan 4.420 nan 0.000 0.216 603 P C 1.410 178.805 177.300 0.158 0.000 1.157 603 P CA 0.942 64.119 63.100 0.129 0.000 0.880 603 P CB 0.050 31.823 31.700 0.122 0.000 0.791 604 L N -1.969 119.389 121.223 0.226 0.000 2.492 604 L HA 0.040 4.380 4.340 0.000 0.000 0.223 604 L C 2.037 179.046 176.870 0.232 0.000 1.132 604 L CA 1.151 56.171 54.840 0.301 0.000 0.850 604 L CB -0.775 41.566 42.059 0.470 0.000 0.966 604 L HN -0.097 nan 8.230 nan 0.000 0.454 605 L N -1.315 119.953 121.223 0.076 0.000 2.270 605 L HA -0.074 4.266 4.340 0.000 0.000 0.210 605 L C 1.985 178.850 176.870 -0.009 0.000 1.104 605 L CA 0.630 55.395 54.840 -0.124 0.000 0.804 605 L CB -0.158 41.749 42.059 -0.253 0.000 0.937 605 L HN 0.262 nan 8.230 nan 0.000 0.450 606 E N -1.141 119.092 120.200 0.056 0.000 2.418 606 E HA -0.101 4.250 4.350 0.000 0.000 0.197 606 E C 0.728 177.358 176.600 0.050 0.000 1.026 606 E CA 0.384 56.822 56.400 0.063 0.000 0.862 606 E CB 0.137 29.886 29.700 0.081 0.000 0.799 606 E HN 0.143 nan 8.360 nan 0.000 0.518 607 T N -0.575 114.021 114.554 0.069 0.000 2.823 607 T HA 0.088 4.438 4.350 0.000 0.000 0.279 607 T C 0.473 175.212 174.700 0.064 0.000 0.998 607 T CA -0.635 61.506 62.100 0.069 0.000 0.994 607 T CB 1.912 70.838 68.868 0.098 0.000 0.960 607 T HN 0.021 nan 8.240 nan 0.000 0.448 608 Q N 3.919 123.743 119.800 0.039 0.000 1.896 608 Q HA 0.171 4.511 4.340 0.000 0.000 0.205 608 Q C 1.089 177.113 176.000 0.041 0.000 0.978 608 Q CA 1.029 56.848 55.803 0.027 0.000 0.850 608 Q CB -0.412 28.328 28.738 0.003 0.000 0.908 608 Q HN 0.834 nan 8.270 nan 0.000 0.431 609 A N 2.613 125.450 122.820 0.028 0.000 2.752 609 A HA 0.030 4.350 4.320 0.000 0.000 0.292 609 A C -0.838 176.766 177.584 0.034 0.000 1.597 609 A CA -0.086 51.961 52.037 0.017 0.000 1.241 609 A CB -0.672 18.328 19.000 0.001 0.000 1.061 609 A HN 0.433 nan 8.150 nan 0.000 0.576 610 E N 1.833 122.064 120.200 0.052 0.000 1.795 610 E HA 0.131 4.481 4.350 0.000 0.000 0.261 610 E C 0.251 176.831 176.600 -0.033 0.000 1.238 610 E CA 0.081 56.525 56.400 0.073 0.000 1.001 610 E CB 0.036 29.824 29.700 0.146 0.000 1.065 610 E HN 0.627 nan 8.360 nan 0.000 0.418 611 D N 1.902 122.259 120.400 -0.073 0.000 2.221 611 D HA -0.190 4.450 4.640 0.000 0.000 0.204 611 D C -0.303 175.666 176.300 -0.551 0.000 0.982 611 D CA 1.192 55.043 54.000 -0.248 0.000 0.857 611 D CB 0.171 40.853 40.800 -0.195 0.000 0.934 611 D HN 0.552 nan 8.370 nan 0.000 0.475 612 H N -0.285 118.584 119.070 -0.335 0.000 2.645 612 H HA 0.321 4.877 4.556 0.000 0.000 0.257 612 H C -2.150 173.035 175.328 -0.239 0.000 1.269 612 H CA -1.874 53.883 56.048 -0.485 0.000 1.409 612 H CB 0.946 29.959 29.762 -1.247 0.000 1.434 612 H HN 0.087 nan 8.280 nan 0.000 0.505 613 P HA 0.031 nan 4.420 nan 0.000 0.269 613 P C -2.508 174.770 177.300 -0.038 0.000 1.209 613 P CA -1.256 61.825 63.100 -0.032 0.000 0.776 613 P CB 0.556 32.229 31.700 -0.044 0.000 0.876 614 P HA 0.197 nan 4.420 nan 0.000 0.271 614 P C -0.422 176.877 177.300 -0.002 0.000 1.220 614 P CA 0.242 63.244 63.100 -0.164 0.000 0.768 614 P CB 0.759 32.240 31.700 -0.366 0.000 0.848 615 R N 2.119 122.561 120.500 -0.097 0.000 2.561 615 R HA 0.600 4.940 4.340 0.000 0.000 0.297 615 R C -0.769 175.254 176.300 -0.462 0.000 0.969 615 R CA -1.075 54.892 56.100 -0.223 0.000 0.879 615 R CB 1.727 31.911 30.300 -0.193 0.000 1.178 615 R HN 0.355 nan 8.270 nan 0.000 0.445 616 L N 3.268 124.045 121.223 -0.743 0.000 2.322 616 L HA 0.506 4.846 4.340 0.000 0.000 0.281 616 L C -1.593 174.885 176.870 -0.652 0.000 1.014 616 L CA -0.471 53.933 54.840 -0.727 0.000 0.815 616 L CB 1.023 42.384 42.059 -1.164 0.000 1.247 616 L HN 0.489 nan 8.230 nan 0.000 0.421 617 Y N 2.338 122.560 120.300 -0.132 0.000 2.446 617 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 617 Y C 0.652 176.539 175.900 -0.021 0.000 0.984 617 Y CA -0.889 57.173 58.100 -0.064 0.000 1.058 617 Y CB 2.192 40.629 38.460 -0.039 0.000 1.220 617 Y HN 0.671 nan 8.280 nan 0.000 0.455 618 G N 1.311 110.185 108.800 0.124 0.000 2.347 618 G HA2 0.467 4.427 3.960 0.000 0.000 0.314 618 G HA3 0.467 4.427 3.960 0.000 0.000 0.314 618 G C -1.233 173.699 174.900 0.053 0.000 1.126 618 G CA -0.435 44.718 45.100 0.089 0.000 0.929 618 G HN 0.764 nan 8.290 nan 0.000 0.441 619 C N 2.162 121.507 119.300 0.076 0.000 2.264 619 C HA 0.805 5.265 4.460 0.000 0.000 0.324 619 C C 0.647 175.651 174.990 0.023 0.000 1.267 619 C CA -0.794 58.210 59.018 -0.023 0.000 1.618 619 C CB -0.157 27.687 27.740 0.173 0.000 2.278 619 C HN 0.717 nan 8.230 nan 0.000 0.499 620 S N 1.599 117.215 115.700 -0.140 0.000 2.618 620 S HA 0.601 5.071 4.470 0.000 0.000 0.277 620 S C -0.187 174.416 174.600 0.005 0.000 1.138 620 S CA -0.626 57.578 58.200 0.006 0.000 0.844 620 S CB 1.073 64.279 63.200 0.010 0.000 1.127 620 S HN 0.920 nan 8.310 nan 0.000 0.474 621 N N 0.530 119.307 118.700 0.130 0.000 2.377 621 N HA 0.183 4.923 4.740 0.000 0.000 0.259 621 N C 0.759 176.322 175.510 0.088 0.000 1.332 621 N CA -0.495 52.642 53.050 0.146 0.000 0.877 621 N CB 0.134 38.775 38.487 0.257 0.000 1.299 621 N HN 0.587 nan 8.380 nan 0.000 0.501 622 K N 0.033 120.469 120.400 0.060 0.000 2.362 622 K HA -0.060 4.260 4.320 0.000 0.000 0.200 622 K C 1.035 177.658 176.600 0.038 0.000 1.046 622 K CA 1.622 57.937 56.287 0.048 0.000 0.952 622 K CB -0.237 32.288 32.500 0.041 0.000 0.753 622 K HN 0.204 nan 8.250 nan 0.000 0.466 623 T N -3.395 111.178 114.554 0.032 0.000 3.144 623 T HA 0.407 4.757 4.350 0.000 0.000 0.249 623 T C 1.308 176.028 174.700 0.034 0.000 1.089 623 T CA -0.052 62.064 62.100 0.026 0.000 0.989 623 T CB 0.456 69.333 68.868 0.015 0.000 0.992 623 T HN 0.504 nan 8.240 nan 0.000 0.540 624 G N 1.890 110.717 108.800 0.046 0.000 3.922 624 G HA2 -0.222 3.739 3.960 0.000 0.000 0.208 624 G HA3 -0.222 3.739 3.960 0.000 0.000 0.208 624 G C 0.179 175.121 174.900 0.070 0.000 1.491 624 G CA -0.553 44.578 45.100 0.051 0.000 1.017 624 G HN 0.567 nan 8.290 nan 0.000 0.603 625 R N 0.580 121.120 120.500 0.067 0.000 2.582 625 R HA 0.514 4.855 4.340 0.000 0.000 0.271 625 R C -0.432 175.945 176.300 0.129 0.000 1.078 625 R CA -0.859 55.297 56.100 0.093 0.000 1.127 625 R CB 0.161 30.500 30.300 0.065 0.000 1.038 625 R HN 0.355 nan 8.270 nan 0.000 0.500 626 F N 3.565 123.528 119.950 0.023 0.000 2.438 626 F HA 0.225 4.752 4.527 0.000 0.000 0.360 626 F C -0.155 175.663 175.800 0.031 0.000 1.118 626 F CA -0.587 57.430 58.000 0.027 0.000 1.164 626 F CB 0.495 39.510 39.000 0.024 0.000 1.131 626 F HN 0.141 nan 8.300 nan 0.000 0.527 627 V N 6.046 125.647 119.914 -0.522 0.000 2.540 627 V HA 0.586 4.706 4.120 0.000 0.000 0.302 627 V C -0.455 175.312 176.094 -0.545 0.000 1.035 627 V CA -0.946 61.108 62.300 -0.411 0.000 0.873 627 V CB 1.527 33.253 31.823 -0.162 0.000 0.992 627 V HN 0.663 nan 8.190 nan 0.000 0.428 628 I N 4.937 125.277 120.570 -0.382 0.000 2.321 628 I HA 0.569 4.739 4.170 0.000 0.000 0.291 628 I C 0.106 176.196 176.117 -0.045 0.000 0.998 628 I CA -0.175 60.996 61.300 -0.215 0.000 1.227 628 I CB 1.466 39.386 38.000 -0.132 0.000 1.368 628 I HN 0.985 nan 8.210 nan 0.000 0.466 629 E N 5.547 125.759 120.200 0.019 0.000 2.293 629 E HA 0.422 4.772 4.350 0.000 0.000 0.270 629 E C -1.115 175.559 176.600 0.123 0.000 0.879 629 E CA -0.940 55.504 56.400 0.073 0.000 0.756 629 E CB 2.131 31.842 29.700 0.018 0.000 1.208 629 E HN 0.491 nan 8.360 nan 0.000 0.428 630 E N 3.110 123.375 120.200 0.107 0.000 2.354 630 E HA 0.116 4.466 4.350 0.000 0.000 0.269 630 E C -0.211 176.326 176.600 -0.106 0.000 1.036 630 E CA -0.721 55.626 56.400 -0.088 0.000 0.876 630 E CB 0.716 30.320 29.700 -0.160 0.000 1.009 630 E HN 0.448 nan 8.360 nan 0.000 0.416 631 I N 6.735 127.200 120.570 -0.176 0.000 2.452 631 I HA 0.140 4.310 4.170 0.000 0.000 0.287 631 I C -1.888 174.190 176.117 -0.065 0.000 1.079 631 I CA -2.197 59.044 61.300 -0.098 0.000 1.387 631 I CB -0.001 37.935 38.000 -0.107 0.000 1.404 631 I HN 0.383 nan 8.210 nan 0.000 0.522 632 P HA 0.444 nan 4.420 nan 0.000 0.282 632 P C 0.247 177.554 177.300 0.013 0.000 1.249 632 P CA 0.251 63.344 63.100 -0.011 0.000 0.806 632 P CB 1.397 33.092 31.700 -0.008 0.000 0.984 633 G N 2.102 110.905 108.800 0.005 0.000 2.642 633 G HA2 -0.148 3.812 3.960 0.000 0.000 0.231 633 G HA3 -0.148 3.812 3.960 0.000 0.000 0.231 633 G C -0.679 174.216 174.900 -0.010 0.000 1.338 633 G CA -0.636 44.460 45.100 -0.006 0.000 0.883 633 G HN 0.697 nan 8.290 nan 0.000 0.570 634 E N 0.313 120.473 120.200 -0.066 0.000 2.414 634 E HA 0.405 4.755 4.350 0.000 0.000 0.263 634 E C 0.085 176.628 176.600 -0.096 0.000 1.000 634 E CA 0.610 56.909 56.400 -0.168 0.000 0.914 634 E CB 0.433 30.037 29.700 -0.160 0.000 0.948 634 E HN 0.709 nan 8.360 nan 0.000 0.444 635 F N -0.675 119.213 119.950 -0.103 0.000 2.507 635 F HA 0.715 5.242 4.527 0.000 0.000 0.327 635 F C 0.014 175.777 175.800 -0.062 0.000 1.068 635 F CA -0.910 57.032 58.000 -0.097 0.000 0.965 635 F CB 1.436 40.349 39.000 -0.145 0.000 1.192 635 F HN 0.356 nan 8.300 nan 0.000 0.476 636 T N -1.862 112.869 114.554 0.294 0.000 2.804 636 T HA 0.256 4.606 4.350 0.000 0.000 0.290 636 T C 0.543 175.533 174.700 0.482 0.000 1.099 636 T CA -0.662 61.657 62.100 0.365 0.000 1.011 636 T CB 1.630 70.586 68.868 0.146 0.000 1.291 636 T HN 0.831 nan 8.240 nan 0.000 0.523 637 Q N -0.035 119.955 119.800 0.316 0.000 2.112 637 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 637 Q C 0.931 176.836 176.000 -0.158 0.000 0.987 637 Q CA 2.226 57.940 55.803 -0.149 0.000 0.858 637 Q CB -0.315 28.095 28.738 -0.546 0.000 0.905 637 Q HN 0.634 nan 8.270 nan 0.000 0.420 638 D N 0.213 120.562 120.400 -0.085 0.000 2.371 638 D HA -0.089 4.551 4.640 0.000 0.000 0.221 638 D C 0.769 177.045 176.300 -0.041 0.000 0.986 638 D CA 0.557 54.507 54.000 -0.082 0.000 0.899 638 D CB -0.077 40.675 40.800 -0.080 0.000 0.902 638 D HN 0.271 nan 8.370 nan 0.000 0.530 639 D N -0.058 120.345 120.400 0.006 0.000 2.317 639 D HA -0.013 4.627 4.640 0.000 0.000 0.211 639 D C 0.591 176.871 176.300 -0.033 0.000 0.966 639 D CA 0.161 54.171 54.000 0.017 0.000 0.876 639 D CB 0.253 41.101 40.800 0.079 0.000 0.927 639 D HN 0.259 nan 8.370 nan 0.000 0.519 640 L N 1.620 122.763 121.223 -0.134 0.000 2.515 640 L HA 0.163 4.503 4.340 0.000 0.000 0.281 640 L C 0.585 177.396 176.870 -0.097 0.000 1.131 640 L CA -0.588 54.046 54.840 -0.343 0.000 0.905 640 L CB 0.393 41.826 42.059 -1.044 0.000 1.246 640 L HN -0.146 nan 8.230 nan 0.000 0.463 641 A N 3.150 126.019 122.820 0.081 0.000 2.489 641 A HA 0.009 4.329 4.320 0.000 0.000 0.289 641 A C 1.395 179.175 177.584 0.327 0.000 1.216 641 A CA -0.192 51.946 52.037 0.168 0.000 0.883 641 A CB -0.098 18.987 19.000 0.142 0.000 1.110 641 A HN 0.904 nan 8.150 nan 0.000 0.523 642 E N 1.981 122.350 120.200 0.281 0.000 2.233 642 E HA -0.245 4.106 4.350 0.000 0.000 0.199 642 E C 0.721 177.440 176.600 0.199 0.000 1.004 642 E CA 1.708 58.290 56.400 0.303 0.000 0.819 642 E CB 0.167 29.975 29.700 0.181 0.000 0.738 642 E HN 0.876 nan 8.360 nan 0.000 0.478 643 D N -0.726 119.771 120.400 0.162 0.000 2.402 643 D HA 0.060 4.701 4.640 0.000 0.000 0.216 643 D C -0.062 176.310 176.300 0.120 0.000 1.128 643 D CA -0.068 53.998 54.000 0.110 0.000 0.833 643 D CB 0.242 41.091 40.800 0.081 0.000 0.971 643 D HN -0.023 nan 8.370 nan 0.000 0.503 644 D N -0.575 119.930 120.400 0.175 0.000 2.837 644 D HA 0.369 5.010 4.640 0.000 0.000 0.294 644 D C -0.668 175.770 176.300 0.230 0.000 1.158 644 D CA -0.651 53.456 54.000 0.178 0.000 1.073 644 D CB 2.181 43.078 40.800 0.162 0.000 1.419 644 D HN -0.224 nan 8.370 nan 0.000 0.584 645 V N 1.375 121.431 119.914 0.237 0.000 2.555 645 V HA 0.460 4.580 4.120 0.000 0.000 0.302 645 V C -0.354 175.929 176.094 0.316 0.000 1.038 645 V CA -0.605 61.858 62.300 0.271 0.000 0.887 645 V CB 1.642 33.595 31.823 0.217 0.000 0.991 645 V HN 0.365 nan 8.190 nan 0.000 0.434 646 M N 5.356 125.208 119.600 0.420 0.000 2.311 646 M HA 0.529 5.009 4.480 0.000 0.000 0.325 646 M C -0.860 175.637 176.300 0.328 0.000 1.061 646 M CA -0.486 55.024 55.300 0.349 0.000 0.957 646 M CB 1.679 34.483 32.600 0.340 0.000 1.646 646 M HN 0.391 nan 8.290 nan 0.000 0.434 647 L N 4.263 125.650 121.223 0.273 0.000 2.272 647 L HA 0.453 4.794 4.340 0.000 0.000 0.289 647 L C -0.995 176.038 176.870 0.272 0.000 1.032 647 L CA -0.813 54.190 54.840 0.272 0.000 0.810 647 L CB 1.368 43.558 42.059 0.219 0.000 1.205 647 L HN 0.516 nan 8.230 nan 0.000 0.422 648 L N 4.476 125.876 121.223 0.295 0.000 2.301 648 L HA 0.338 4.679 4.340 0.000 0.000 0.278 648 L C -0.464 176.526 176.870 0.200 0.000 1.022 648 L CA -0.277 54.684 54.840 0.202 0.000 0.854 648 L CB 1.202 43.455 42.059 0.323 0.000 1.226 648 L HN 0.396 nan 8.230 nan 0.000 0.429 649 D N 4.073 124.545 120.400 0.120 0.000 2.402 649 D HA 0.324 4.965 4.640 0.000 0.000 0.235 649 D C 0.678 176.972 176.300 -0.010 0.000 1.226 649 D CA 0.288 54.340 54.000 0.086 0.000 0.918 649 D CB 1.352 42.230 40.800 0.129 0.000 1.043 649 D HN 0.617 nan 8.370 nan 0.000 0.506 650 A N 5.440 128.238 122.820 -0.037 0.000 2.370 650 A HA 0.149 4.470 4.320 0.000 0.000 0.238 650 A C 1.445 179.070 177.584 0.069 0.000 1.289 650 A CA -0.090 51.806 52.037 -0.235 0.000 0.885 650 A CB -1.114 17.756 19.000 -0.217 0.000 0.961 650 A HN 0.905 nan 8.150 nan 0.000 0.499 651 W N 0.365 121.612 121.300 -0.089 0.000 0.513 651 W HA -0.505 4.155 4.660 0.000 0.000 0.215 651 W C 1.263 177.766 176.519 -0.027 0.000 0.928 651 W CA 2.527 59.844 57.345 -0.047 0.000 0.473 651 W CB -1.399 28.053 29.460 -0.013 0.000 1.889 651 W HN 0.615 nan 8.180 nan 0.000 0.736 652 E N 2.033 122.175 120.200 -0.095 0.000 2.418 652 E HA 0.003 4.353 4.350 0.000 0.000 0.197 652 E C 0.886 177.401 176.600 -0.140 0.000 1.026 652 E CA 1.279 57.572 56.400 -0.178 0.000 0.862 652 E CB 0.098 29.840 29.700 0.070 0.000 0.799 652 E HN 0.327 nan 8.360 nan 0.000 0.518 653 Q N 0.067 119.805 119.800 -0.103 0.000 2.479 653 Q HA 0.454 4.794 4.340 0.000 0.000 0.276 653 Q C -1.930 173.956 176.000 -0.190 0.000 0.989 653 Q CA -0.500 55.193 55.803 -0.184 0.000 0.864 653 Q CB 1.940 30.562 28.738 -0.193 0.000 1.444 653 Q HN 0.202 nan 8.270 nan 0.000 0.388 654 I N 3.251 123.665 120.570 -0.259 0.000 2.389 654 I HA 0.403 4.573 4.170 0.000 0.000 0.288 654 I C -1.020 174.970 176.117 -0.211 0.000 0.999 654 I CA -0.575 60.644 61.300 -0.136 0.000 1.129 654 I CB 0.930 38.892 38.000 -0.064 0.000 1.288 654 I HN 0.470 nan 8.210 nan 0.000 0.444 655 F N 6.408 126.432 119.950 0.124 0.000 2.404 655 F HA 0.505 5.033 4.527 0.000 0.000 0.339 655 F C 0.259 176.126 175.800 0.112 0.000 1.105 655 F CA -0.497 57.578 58.000 0.125 0.000 1.087 655 F CB 1.318 40.463 39.000 0.241 0.000 1.143 655 F HN 0.212 nan 8.300 nan 0.000 0.491 656 I N 2.997 123.708 120.570 0.235 0.000 2.359 656 I HA 0.124 4.295 4.170 0.000 0.000 0.284 656 I C -1.178 175.045 176.117 0.176 0.000 1.018 656 I CA -0.469 60.947 61.300 0.193 0.000 1.173 656 I CB 0.761 38.826 38.000 0.108 0.000 1.326 656 I HN 0.627 nan 8.210 nan 0.000 0.462 657 W N 8.813 130.127 121.300 0.022 0.000 2.332 657 W HA 0.575 5.235 4.660 0.000 0.000 0.306 657 W C -0.845 175.696 176.519 0.036 0.000 1.149 657 W CA -0.458 56.862 57.345 -0.043 0.000 1.271 657 W CB 0.708 30.165 29.460 -0.004 0.000 1.243 657 W HN 0.285 nan 8.180 nan 0.000 0.459 658 I N 7.440 127.743 120.570 -0.446 0.000 2.312 658 I HA 0.319 4.489 4.170 0.000 0.000 0.290 658 I C 1.183 176.823 176.117 -0.795 0.000 1.008 658 I CA -0.636 60.425 61.300 -0.399 0.000 1.226 658 I CB 0.638 38.497 38.000 -0.236 0.000 1.371 658 I HN 0.580 nan 8.210 nan 0.000 0.468 659 G N 4.322 112.786 108.800 -0.559 0.000 2.527 659 G HA2 0.108 4.069 3.960 0.000 0.000 0.248 659 G HA3 0.108 4.069 3.960 0.000 0.000 0.248 659 G C 0.870 175.633 174.900 -0.229 0.000 1.231 659 G CA -0.608 44.220 45.100 -0.453 0.000 0.838 659 G HN 0.878 nan 8.290 nan 0.000 0.570 660 K N -0.390 119.919 120.400 -0.152 0.000 2.520 660 K HA -0.031 4.289 4.320 0.000 0.000 0.197 660 K C -0.001 176.577 176.600 -0.037 0.000 1.043 660 K CA 1.493 57.731 56.287 -0.082 0.000 0.944 660 K CB 0.365 32.842 32.500 -0.037 0.000 0.770 660 K HN 0.303 nan 8.250 nan 0.000 0.480 661 D N 0.365 120.755 120.400 -0.016 0.000 2.582 661 D HA 0.174 4.814 4.640 0.000 0.000 0.246 661 D C -0.525 175.790 176.300 0.024 0.000 1.334 661 D CA -0.164 53.843 54.000 0.011 0.000 0.805 661 D CB 0.956 41.775 40.800 0.031 0.000 1.087 661 D HN 0.329 nan 8.370 nan 0.000 0.499 662 A N 0.688 123.517 122.820 0.013 0.000 2.340 662 A HA 0.377 4.698 4.320 0.000 0.000 0.268 662 A C 0.551 178.153 177.584 0.029 0.000 1.100 662 A CA -0.344 51.716 52.037 0.038 0.000 0.803 662 A CB 0.409 19.433 19.000 0.041 0.000 1.043 662 A HN -0.017 nan 8.150 nan 0.000 0.488 663 N N 0.739 119.467 118.700 0.048 0.000 2.381 663 N HA 0.063 4.803 4.740 0.000 0.000 0.241 663 N C 0.950 176.470 175.510 0.017 0.000 1.279 663 N CA -0.150 52.920 53.050 0.035 0.000 0.896 663 N CB 0.501 39.019 38.487 0.051 0.000 1.118 663 N HN 0.677 nan 8.380 nan 0.000 0.438 664 E N 0.285 120.485 120.200 0.000 0.000 2.152 664 E HA -0.110 4.240 4.350 0.000 0.000 0.192 664 E C 1.760 178.341 176.600 -0.032 0.000 0.983 664 E CA 0.695 57.085 56.400 -0.016 0.000 0.818 664 E CB -0.163 29.525 29.700 -0.020 0.000 0.758 664 E HN 0.561 nan 8.360 nan 0.000 0.467 665 V N -0.988 118.907 119.914 -0.031 0.000 2.453 665 V HA -0.159 3.961 4.120 0.000 0.000 0.247 665 V C 1.887 177.909 176.094 -0.120 0.000 1.048 665 V CA 1.554 63.808 62.300 -0.077 0.000 1.049 665 V CB -0.492 31.298 31.823 -0.056 0.000 0.672 665 V HN 0.048 nan 8.190 nan 0.000 0.457 666 E N 0.662 120.864 120.200 0.004 0.000 2.085 666 E HA -0.228 4.122 4.350 0.000 0.000 0.194 666 E C 2.284 178.925 176.600 0.068 0.000 0.994 666 E CA 1.931 58.409 56.400 0.130 0.000 0.801 666 E CB -0.197 29.627 29.700 0.206 0.000 0.743 666 E HN 0.678 nan 8.360 nan 0.000 0.453 667 K N 0.601 121.014 120.400 0.021 0.000 2.002 667 K HA -0.157 4.164 4.320 0.000 0.000 0.209 667 K C 2.091 178.667 176.600 -0.040 0.000 1.048 667 K CA 1.226 57.517 56.287 0.007 0.000 0.930 667 K CB -0.053 32.440 32.500 -0.012 0.000 0.714 667 K HN -0.144 nan 8.250 nan 0.000 0.438 668 K N 0.794 121.140 120.400 -0.089 0.000 2.296 668 K HA -0.026 4.294 4.320 0.000 0.000 0.200 668 K C 1.843 178.334 176.600 -0.182 0.000 1.048 668 K CA 0.904 57.125 56.287 -0.110 0.000 0.966 668 K CB 0.167 32.609 32.500 -0.097 0.000 0.754 668 K HN 0.095 nan 8.250 nan 0.000 0.466 669 E N -0.234 119.756 120.200 -0.350 0.000 2.158 669 E HA -0.055 4.295 4.350 0.000 0.000 0.191 669 E C 1.859 178.237 176.600 -0.369 0.000 0.982 669 E CA 1.203 57.232 56.400 -0.618 0.000 0.823 669 E CB -0.061 28.727 29.700 -1.520 0.000 0.766 669 E HN 0.331 nan 8.360 nan 0.000 0.468 670 S N 0.927 116.561 115.700 -0.110 0.000 2.406 670 S HA -0.019 4.452 4.470 0.000 0.000 0.228 670 S C 2.123 176.769 174.600 0.076 0.000 1.020 670 S CA 0.359 58.670 58.200 0.185 0.000 0.965 670 S CB -0.384 62.979 63.200 0.271 0.000 0.798 670 S HN 0.143 nan 8.310 nan 0.000 0.488 671 L N 0.874 122.102 121.223 0.009 0.000 2.093 671 L HA -0.043 4.297 4.340 0.000 0.000 0.208 671 L C 2.578 179.444 176.870 -0.008 0.000 1.085 671 L CA 1.435 56.275 54.840 -0.001 0.000 0.755 671 L CB -0.281 41.764 42.059 -0.023 0.000 0.904 671 L HN 0.312 nan 8.230 nan 0.000 0.435 672 K N -0.645 119.735 120.400 -0.034 0.000 2.026 672 K HA -0.138 4.182 4.320 0.000 0.000 0.208 672 K C 2.031 178.640 176.600 0.015 0.000 1.048 672 K CA 1.831 58.102 56.287 -0.028 0.000 0.929 672 K CB -0.064 32.397 32.500 -0.064 0.000 0.713 672 K HN 0.250 nan 8.250 nan 0.000 0.439 673 S N 0.607 116.340 115.700 0.054 0.000 2.428 673 S HA -0.072 4.399 4.470 0.000 0.000 0.230 673 S C 1.987 176.662 174.600 0.124 0.000 1.014 673 S CA 0.979 59.243 58.200 0.108 0.000 0.957 673 S CB -0.011 63.290 63.200 0.167 0.000 0.784 673 S HN 0.394 nan 8.310 nan 0.000 0.499 674 A N 1.801 124.668 122.820 0.078 0.000 1.970 674 A HA 0.060 4.380 4.320 0.000 0.000 0.216 674 A C 2.077 179.697 177.584 0.059 0.000 1.170 674 A CA 0.847 52.921 52.037 0.061 0.000 0.645 674 A CB -0.187 18.834 19.000 0.034 0.000 0.816 674 A HN 0.342 nan 8.150 nan 0.000 0.447 675 K N -0.673 119.747 120.400 0.034 0.000 2.076 675 K HA -0.040 4.280 4.320 0.000 0.000 0.204 675 K C 2.217 178.828 176.600 0.018 0.000 1.051 675 K CA 1.196 57.491 56.287 0.014 0.000 0.949 675 K CB -0.315 32.181 32.500 -0.007 0.000 0.726 675 K HN 0.645 nan 8.250 nan 0.000 0.443 676 M N 0.092 119.703 119.600 0.018 0.000 2.088 676 M HA -0.274 4.206 4.480 0.000 0.000 0.256 676 M C 1.797 178.089 176.300 -0.012 0.000 1.071 676 M CA 1.912 57.204 55.300 -0.014 0.000 1.097 676 M CB -0.535 32.049 32.600 -0.027 0.000 1.315 676 M HN 0.133 nan 8.290 nan 0.000 0.406 677 Y N 1.056 121.341 120.300 -0.025 0.000 2.403 677 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 677 Y C 1.212 177.100 175.900 -0.021 0.000 1.143 677 Y CA 0.344 58.431 58.100 -0.022 0.000 1.257 677 Y CB 0.109 38.549 38.460 -0.033 0.000 0.984 677 Y HN 0.239 nan 8.280 nan 0.000 0.550 690 P HA 0.411 nan 4.420 nan 0.000 0.268 690 P C -0.448 176.754 177.300 -0.163 0.000 1.208 690 P CA -0.605 62.414 63.100 -0.134 0.000 0.777 690 P CB 0.710 32.329 31.700 -0.134 0.000 0.875 691 I N 1.291 121.775 120.570 -0.144 0.000 2.542 691 I HA 0.255 4.425 4.170 0.000 0.000 0.278 691 I C -1.406 174.633 176.117 -0.131 0.000 1.069 691 I CA -0.836 60.379 61.300 -0.142 0.000 1.100 691 I CB 0.916 38.865 38.000 -0.084 0.000 1.204 691 I HN -0.091 nan 8.210 nan 0.000 0.470 692 V N 7.638 127.432 119.914 -0.201 0.000 2.407 692 V HA 0.431 4.552 4.120 0.000 0.000 0.278 692 V C 0.372 176.458 176.094 -0.013 0.000 1.037 692 V CA -0.445 61.784 62.300 -0.119 0.000 0.900 692 V CB 1.537 33.269 31.823 -0.151 0.000 0.983 692 V HN 0.533 nan 8.190 nan 0.000 0.459 693 I N 5.357 125.925 120.570 -0.004 0.000 2.331 693 I HA 0.409 4.580 4.170 0.000 0.000 0.292 693 I C -0.630 175.479 176.117 -0.014 0.000 0.998 693 I CA -0.227 61.073 61.300 0.001 0.000 1.267 693 I CB 1.429 39.415 38.000 -0.024 0.000 1.386 693 I HN 0.433 nan 8.210 nan 0.000 0.476 694 I N 7.447 127.993 120.570 -0.039 0.000 2.466 694 I HA 0.316 4.487 4.170 0.000 0.000 0.289 694 I C -0.174 175.806 176.117 -0.229 0.000 1.026 694 I CA -0.627 60.609 61.300 -0.106 0.000 1.078 694 I CB 1.409 39.318 38.000 -0.151 0.000 1.249 694 I HN 0.315 nan 8.210 nan 0.000 0.429 695 K N 4.902 125.187 120.400 -0.192 0.000 2.144 695 K HA 0.279 4.599 4.320 0.000 0.000 0.270 695 K C -0.225 176.216 176.600 -0.265 0.000 1.005 695 K CA -0.525 55.620 56.287 -0.237 0.000 0.932 695 K CB 1.042 33.492 32.500 -0.084 0.000 1.021 695 K HN 0.616 nan 8.250 nan 0.000 0.462 696 Q N 0.094 119.620 119.800 -0.456 0.000 2.330 696 Q HA 0.114 4.455 4.340 0.000 0.000 0.279 696 Q C 0.587 176.624 176.000 0.061 0.000 1.024 696 Q CA 1.317 56.967 55.803 -0.254 0.000 0.900 696 Q CB 0.173 28.697 28.738 -0.357 0.000 1.221 696 Q HN 0.841 nan 8.270 nan 0.000 0.396 697 G N 3.205 112.153 108.800 0.247 0.000 2.179 697 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 697 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 697 G C 0.281 175.282 174.900 0.169 0.000 0.977 697 G CA 0.602 45.820 45.100 0.197 0.000 0.641 697 G HN 0.901 nan 8.290 nan 0.000 0.533 698 H N 0.035 119.185 119.070 0.133 0.000 2.767 698 H HA 0.349 4.905 4.556 0.000 0.000 0.260 698 H C 0.196 175.575 175.328 0.085 0.000 1.172 698 H CA -0.291 55.805 56.048 0.081 0.000 1.048 698 H CB 0.571 30.345 29.762 0.020 0.000 1.697 698 H HN 0.435 nan 8.280 nan 0.000 0.606 699 E N 3.010 123.378 120.200 0.280 0.000 2.415 699 E HA 0.047 4.398 4.350 0.000 0.000 0.263 699 E C -2.171 174.490 176.600 0.102 0.000 0.995 699 E CA -1.371 55.142 56.400 0.187 0.000 0.915 699 E CB 0.378 30.261 29.700 0.306 0.000 0.951 699 E HN 0.330 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0.000 2.849 704 T HA -0.116 4.234 4.350 0.000 0.000 0.270 704 T C 2.057 176.618 174.700 -0.232 0.000 1.066 704 T CA 1.389 63.028 62.100 -0.769 0.000 1.130 704 T CB -1.008 67.233 68.868 -1.044 0.000 0.864 704 T HN 0.482 nan 8.240 nan 0.000 0.481 705 G N -0.362 108.326 108.800 -0.187 0.000 2.448 705 G HA2 -0.177 3.784 3.960 0.000 0.000 0.219 705 G HA3 -0.177 3.784 3.960 0.000 0.000 0.219 705 G C 0.987 175.764 174.900 -0.204 0.000 1.127 705 G CA 0.180 45.162 45.100 -0.196 0.000 0.766 705 G HN 0.615 nan 8.290 nan 0.000 0.552 706 W N -0.434 120.864 121.300 -0.003 0.000 3.077 706 W HA 0.423 5.084 4.660 0.000 0.000 0.245 706 W C -0.097 176.244 176.519 -0.296 0.000 1.316 706 W CA -0.960 56.307 57.345 -0.131 0.000 1.537 706 W CB -0.105 29.250 29.460 -0.174 0.000 1.131 706 W HN -0.105 nan 8.180 nan 0.000 0.695 707 F N 0.247 120.252 119.950 0.092 0.000 2.492 707 F HA 0.365 4.892 4.527 0.000 0.000 0.327 707 F C 0.007 175.855 175.800 0.080 0.000 1.079 707 F CA -1.674 56.397 58.000 0.119 0.000 0.967 707 F CB 0.696 39.881 39.000 0.309 0.000 1.169 707 F HN -0.486 nan 8.300 nan 0.000 0.472 708 L N 3.071 124.414 121.223 0.201 0.000 2.325 708 L HA 0.621 4.961 4.340 0.000 0.000 0.284 708 L C 0.331 177.303 176.870 0.169 0.000 1.089 708 L CA 0.365 55.275 54.840 0.117 0.000 0.836 708 L CB -0.506 41.566 42.059 0.023 0.000 1.184 708 L HN 0.800 nan 8.230 nan 0.000 0.444 709 G N 3.735 112.646 108.800 0.185 0.000 2.855 709 G HA2 -0.240 3.720 3.960 0.000 0.000 0.352 709 G HA3 -0.240 3.720 3.960 0.000 0.000 0.352 709 G C -1.176 173.936 174.900 0.354 0.000 1.415 709 G CA -0.035 45.191 45.100 0.209 0.000 0.871 709 G HN 1.017 nan 8.290 nan 0.000 0.543 710 W N 1.042 122.368 121.300 0.043 0.000 3.473 710 W HA 0.404 5.064 4.660 0.001 0.000 0.324 710 W C -0.985 175.540 176.519 0.011 0.000 1.099 710 W CA -0.624 56.726 57.345 0.008 0.000 1.277 710 W CB 1.290 30.753 29.460 0.004 0.000 1.216 710 W HN 0.793 nan 8.180 nan 0.000 0.423 711 D N 3.936 124.113 120.400 -0.371 0.000 2.429 711 D HA 0.094 4.734 4.640 0.000 0.000 0.253 711 D C 0.623 176.763 176.300 -0.266 0.000 1.294 711 D CA 0.995 54.838 54.000 -0.263 0.000 1.063 711 D CB 0.747 41.383 40.800 -0.274 0.000 1.096 711 D HN 0.169 nan 8.370 nan 0.000 0.516 712 S N 0.000 115.723 115.700 0.038 0.000 2.498 712 S HA 0.000 4.470 4.470 0.000 0.000 0.327 712 S CA 0.000 58.361 58.200 0.268 0.000 1.107 712 S CB 0.000 63.360 63.200 0.267 0.000 0.593 712 S HN 0.000 nan 8.310 nan 0.000 0.517