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_E DATA FIRST_RESID 396 DATA SEQUENCE GKVEIWRVXX 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 KKDYQTSPXX XXXXXXXPPR LYGCSNKTGR FVIEEIPGEF TQDDLAEDDV DATA SEQUENCE MLLDAWEQIF IWIGKDANEV EKKESLKSAK MYLXXXXXXX XXXTPIVIIK DATA SEQUENCE QGHEPPTFTG WFLGWDSSKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 396 G HA2 0.000 nan 3.960 nan 0.000 0.244 396 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 396 G C 0.000 174.905 174.900 0.009 0.000 0.946 396 G CA 0.000 45.129 45.100 0.048 0.000 0.502 397 K N 1.191 121.528 120.400 -0.104 0.000 2.143 397 K HA 0.764 5.086 4.320 0.004 0.000 0.272 397 K C -0.523 176.072 176.600 -0.009 0.000 1.001 397 K CA -0.553 55.706 56.287 -0.046 0.000 0.915 397 K CB 1.649 34.118 32.500 -0.051 0.000 1.047 397 K HN 0.276 nan 8.250 nan 0.000 0.458 398 V N 3.282 123.242 119.914 0.075 0.000 2.686 398 V HA 0.332 4.454 4.120 0.004 0.000 0.306 398 V C -1.136 175.024 176.094 0.110 0.000 1.065 398 V CA -0.867 61.511 62.300 0.130 0.000 0.894 398 V CB 1.819 33.728 31.823 0.143 0.000 1.004 398 V HN 0.845 nan 8.190 nan 0.000 0.424 399 E N 4.183 124.377 120.200 -0.009 0.000 2.248 399 E HA 0.705 5.058 4.350 0.004 0.000 0.267 399 E C -1.392 174.972 176.600 -0.394 0.000 0.877 399 E CA -0.579 55.675 56.400 -0.243 0.000 0.759 399 E CB 2.877 32.286 29.700 -0.485 0.000 1.182 399 E HN 0.577 nan 8.360 nan 0.000 0.418 400 I N 2.281 122.549 120.570 -0.502 0.000 2.465 400 I HA 0.449 4.621 4.170 0.004 0.000 0.291 400 I C -0.732 175.189 176.117 -0.325 0.000 1.014 400 I CA -0.804 60.288 61.300 -0.347 0.000 1.093 400 I CB 1.338 39.048 38.000 -0.483 0.000 1.267 400 I HN 0.311 nan 8.210 nan 0.000 0.431 401 W N 4.481 125.900 121.300 0.198 0.000 2.761 401 W HA 0.529 5.192 4.660 0.004 0.000 0.340 401 W C -0.072 176.565 176.519 0.196 0.000 1.072 401 W CA -0.773 56.680 57.345 0.180 0.000 1.215 401 W CB 2.097 31.634 29.460 0.129 0.000 1.420 401 W HN 0.390 nan 8.180 nan 0.000 0.519 402 R N 1.070 121.770 120.500 0.334 0.000 2.457 402 R HA 0.521 4.863 4.340 0.004 0.000 0.284 402 R C -0.300 176.029 176.300 0.048 0.000 1.024 402 R CA -0.291 55.823 56.100 0.023 0.000 1.025 402 R CB 1.343 31.665 30.300 0.035 0.000 1.063 402 R HN 0.258 nan 8.270 nan 0.000 0.493 407 G N 0.957 109.794 108.800 0.062 0.000 2.321 407 G HA2 0.178 4.141 3.960 0.004 0.000 0.298 407 G HA3 0.178 4.141 3.960 0.004 0.000 0.298 407 G C -1.687 173.210 174.900 -0.006 0.000 1.385 407 G CA -1.011 44.102 45.100 0.022 0.000 0.856 407 G HN 0.184 nan 8.290 nan 0.000 0.584 408 R N -0.540 119.902 120.500 -0.097 0.000 2.297 408 R HA 0.679 5.022 4.340 0.004 0.000 0.308 408 R C -0.252 176.069 176.300 0.036 0.000 1.029 408 R CA -0.271 55.758 56.100 -0.118 0.000 0.929 408 R CB 1.165 31.116 30.300 -0.582 0.000 1.046 408 R HN 0.419 nan 8.270 nan 0.000 0.461 409 I N 2.194 122.923 120.570 0.265 0.000 2.545 409 I HA 0.187 4.359 4.170 0.004 0.000 0.292 409 I C -0.163 176.239 176.117 0.475 0.000 1.040 409 I CA -0.929 60.565 61.300 0.324 0.000 1.068 409 I CB 2.291 40.394 38.000 0.173 0.000 1.251 409 I HN 0.383 nan 8.210 nan 0.000 0.424 410 Q N 3.653 123.702 119.800 0.415 0.000 2.289 410 Q HA 0.221 4.563 4.340 0.004 0.000 0.273 410 Q C -0.469 175.620 176.000 0.149 0.000 1.029 410 Q CA -0.103 55.823 55.803 0.205 0.000 0.896 410 Q CB 1.671 30.497 28.738 0.147 0.000 1.182 410 Q HN 0.418 nan 8.270 nan 0.000 0.385 411 V N 3.584 123.570 119.914 0.120 0.000 2.649 411 V HA -0.007 4.115 4.120 0.004 0.000 0.292 411 V C 0.199 176.394 176.094 0.168 0.000 1.055 411 V CA -0.279 62.117 62.300 0.159 0.000 1.023 411 V CB 1.511 33.430 31.823 0.159 0.000 0.992 411 V HN 0.819 nan 8.190 nan 0.000 0.480 412 D N 3.993 124.464 120.400 0.119 0.000 2.533 412 D HA -0.089 4.553 4.640 0.004 0.000 0.236 412 D C 0.887 177.219 176.300 0.052 0.000 1.137 412 D CA 0.251 54.289 54.000 0.063 0.000 0.867 412 D CB 1.378 42.197 40.800 0.031 0.000 1.170 412 D HN 0.744 nan 8.370 nan 0.000 0.474 413 Q N 3.880 123.617 119.800 -0.105 0.000 2.096 413 Q HA -0.220 4.123 4.340 0.004 0.000 0.204 413 Q C 1.204 177.001 176.000 -0.339 0.000 0.982 413 Q CA 1.936 57.485 55.803 -0.424 0.000 0.850 413 Q CB -0.170 28.359 28.738 -0.350 0.000 0.901 413 Q HN 0.505 nan 8.270 nan 0.000 0.422 414 N N -0.819 117.793 118.700 -0.148 0.000 2.309 414 N HA -0.039 4.703 4.740 0.004 0.000 0.182 414 N C 0.729 176.216 175.510 -0.037 0.000 1.018 414 N CA 1.239 54.238 53.050 -0.084 0.000 0.876 414 N CB -0.047 38.402 38.487 -0.062 0.000 0.972 414 N HN 0.112 nan 8.380 nan 0.000 0.434 415 S N -0.514 115.178 115.700 -0.013 0.000 2.710 415 S HA 0.115 4.587 4.470 0.004 0.000 0.224 415 S C -0.233 174.319 174.600 -0.081 0.000 0.948 415 S CA -0.364 57.806 58.200 -0.050 0.000 0.949 415 S CB -0.359 62.804 63.200 -0.061 0.000 0.778 415 S HN 0.331 nan 8.310 nan 0.000 0.498 416 Y N 1.467 121.629 120.300 -0.229 0.000 2.605 416 Y HA 0.279 4.832 4.550 0.004 0.000 0.336 416 Y C 1.660 177.223 175.900 -0.561 0.000 1.111 416 Y CA 0.231 58.172 58.100 -0.266 0.000 1.422 416 Y CB 0.358 38.848 38.460 0.051 0.000 1.193 416 Y HN 0.390 nan 8.280 nan 0.000 0.526 417 G N 2.914 111.028 108.800 -1.144 0.000 2.232 417 G HA2 -0.248 3.714 3.960 0.004 0.000 0.226 417 G HA3 -0.248 3.714 3.960 0.004 0.000 0.226 417 G C -0.186 174.121 174.900 -0.987 0.000 0.996 417 G CA -0.464 43.843 45.100 -1.323 0.000 0.626 417 G HN 0.590 nan 8.290 nan 0.000 0.509 418 E N 0.395 120.058 120.200 -0.896 0.000 2.089 418 E HA 0.581 4.933 4.350 0.004 0.000 0.284 418 E C -0.746 175.276 176.600 -0.962 0.000 1.023 418 E CA -0.362 55.686 56.400 -0.587 0.000 0.819 418 E CB 0.464 30.026 29.700 -0.229 0.000 1.076 418 E HN 0.289 nan 8.360 nan 0.000 0.396 419 F N 1.665 121.293 119.950 -0.537 0.000 2.546 419 F HA 0.373 4.902 4.527 0.004 0.000 0.320 419 F C -0.351 175.335 175.800 -0.190 0.000 1.076 419 F CA -1.048 56.523 58.000 -0.715 0.000 0.928 419 F CB 0.999 39.183 39.000 -1.361 0.000 1.189 419 F HN 0.335 nan 8.300 nan 0.000 0.465 420 Y N 0.597 121.190 120.300 0.489 0.000 2.304 420 Y HA 0.340 4.893 4.550 0.004 0.000 0.328 420 Y C 1.334 177.570 175.900 0.559 0.000 1.123 420 Y CA -0.178 58.207 58.100 0.475 0.000 1.218 420 Y CB 1.316 39.994 38.460 0.363 0.000 1.207 420 Y HN 0.797 nan 8.280 nan 0.000 0.495 421 G N 1.754 110.894 108.800 0.567 0.000 2.432 421 G HA2 -0.195 3.768 3.960 0.004 0.000 0.219 421 G HA3 -0.195 3.768 3.960 0.004 0.000 0.219 421 G C 1.542 176.630 174.900 0.314 0.000 1.135 421 G CA 0.780 46.132 45.100 0.421 0.000 0.767 421 G HN 0.899 nan 8.290 nan 0.000 0.550 422 G N -0.697 108.282 108.800 0.298 0.000 3.314 422 G HA2 0.359 4.321 3.960 0.004 0.000 0.238 422 G HA3 0.359 4.321 3.960 0.004 0.000 0.238 422 G C -0.426 174.585 174.900 0.185 0.000 1.184 422 G CA -0.143 45.065 45.100 0.180 0.000 0.806 422 G HN 0.231 nan 8.290 nan 0.000 0.536 423 D N -1.088 119.502 120.400 0.316 0.000 2.477 423 D HA 0.513 5.155 4.640 0.004 0.000 0.234 423 D C -0.691 175.810 176.300 0.334 0.000 1.048 423 D CA -0.335 53.816 54.000 0.251 0.000 0.959 423 D CB 1.957 42.884 40.800 0.211 0.000 1.408 423 D HN -0.077 nan 8.370 nan 0.000 0.496 424 C N 1.221 120.608 119.300 0.145 0.000 2.435 424 C HA 0.640 5.103 4.460 0.004 0.000 0.333 424 C C -0.806 174.257 174.990 0.122 0.000 1.202 424 C CA -0.599 58.567 59.018 0.247 0.000 1.830 424 C CB -0.152 27.676 27.740 0.147 0.000 2.326 424 C HN 0.433 nan 8.230 nan 0.000 0.507 425 Y N 1.166 121.726 120.300 0.433 0.000 2.499 425 Y HA 0.663 5.215 4.550 0.004 0.000 0.347 425 Y C 0.089 176.211 175.900 0.369 0.000 0.987 425 Y CA -0.889 57.457 58.100 0.411 0.000 1.044 425 Y CB 1.000 39.752 38.460 0.486 0.000 1.245 425 Y HN 0.429 nan 8.280 nan 0.000 0.461 426 I N 4.636 125.507 120.570 0.503 0.000 2.354 426 I HA 0.383 4.555 4.170 0.004 0.000 0.286 426 I C -0.907 175.495 176.117 0.475 0.000 1.007 426 I CA -0.377 61.191 61.300 0.447 0.000 1.167 426 I CB 0.817 39.047 38.000 0.383 0.000 1.320 426 I HN 0.404 nan 8.210 nan 0.000 0.458 427 I N 7.120 127.933 120.570 0.405 0.000 2.312 427 I HA 0.264 4.437 4.170 0.004 0.000 0.290 427 I C -0.574 175.741 176.117 0.330 0.000 1.008 427 I CA -0.618 60.877 61.300 0.325 0.000 1.226 427 I CB 1.531 39.723 38.000 0.320 0.000 1.371 427 I HN 0.365 nan 8.210 nan 0.000 0.468 428 L N 8.539 129.930 121.223 0.281 0.000 2.280 428 L HA 0.411 4.754 4.340 0.004 0.000 0.287 428 L C -1.317 175.710 176.870 0.262 0.000 1.023 428 L CA -0.352 54.659 54.840 0.285 0.000 0.819 428 L CB 0.728 43.009 42.059 0.370 0.000 1.212 428 L HN 0.423 nan 8.230 nan 0.000 0.420 429 Y N 3.900 124.284 120.300 0.140 0.000 2.331 429 Y HA 0.604 5.156 4.550 0.004 0.000 0.338 429 Y C -0.271 175.748 175.900 0.198 0.000 0.976 429 Y CA -0.631 57.552 58.100 0.139 0.000 1.137 429 Y CB 1.272 39.821 38.460 0.148 0.000 1.172 429 Y HN 0.733 nan 8.280 nan 0.000 0.478 430 T N 4.844 119.249 114.554 -0.248 0.000 2.772 430 T HA 0.597 4.949 4.350 0.004 0.000 0.288 430 T C -1.207 173.344 174.700 -0.248 0.000 0.994 430 T CA -0.547 61.480 62.100 -0.120 0.000 0.951 430 T CB 0.666 69.510 68.868 -0.040 0.000 0.933 430 T HN 0.564 nan 8.240 nan 0.000 0.447 431 Y N 0.874 120.971 120.300 -0.339 0.000 2.615 431 Y HA 0.678 5.230 4.550 0.004 0.000 0.341 431 Y C -2.365 173.484 175.900 -0.085 0.000 1.089 431 Y CA -3.081 54.869 58.100 -0.250 0.000 1.049 431 Y CB -0.060 38.293 38.460 -0.179 0.000 1.296 431 Y HN 0.273 nan 8.280 nan 0.000 0.470 432 P HA -0.330 nan 4.420 nan 0.000 0.229 432 P C 1.235 178.350 177.300 -0.309 0.000 1.147 432 P CA 2.822 65.828 63.100 -0.156 0.000 0.949 432 P CB 0.244 31.923 31.700 -0.035 0.000 0.786 433 R N -0.689 119.455 120.500 -0.593 0.000 2.040 433 R HA 0.251 4.594 4.340 0.004 0.000 0.219 433 R C 1.519 177.488 176.300 -0.552 0.000 1.216 433 R CA 1.857 57.642 56.100 -0.524 0.000 0.952 433 R CB -1.011 29.037 30.300 -0.420 0.000 0.833 433 R HN 0.290 nan 8.270 nan 0.000 0.456 434 G N -1.147 107.135 108.800 -0.863 0.000 3.257 434 G HA2 0.393 4.356 3.960 0.004 0.000 0.205 434 G HA3 0.393 4.356 3.960 0.004 0.000 0.205 434 G C -1.349 173.494 174.900 -0.096 0.000 1.234 434 G CA -0.577 44.325 45.100 -0.329 0.000 0.918 434 G HN 0.232 nan 8.290 nan 0.000 0.602 435 Q N -0.501 119.360 119.800 0.102 0.000 2.306 435 Q HA 0.617 4.959 4.340 0.004 0.000 0.265 435 Q C -1.249 174.894 176.000 0.238 0.000 1.022 435 Q CA -0.514 55.405 55.803 0.194 0.000 0.853 435 Q CB 2.808 31.605 28.738 0.098 0.000 1.327 435 Q HN 0.417 nan 8.270 nan 0.000 0.449 436 I N 2.197 122.905 120.570 0.230 0.000 2.499 436 I HA 0.414 4.586 4.170 0.004 0.000 0.288 436 I C -0.634 175.455 176.117 -0.047 0.000 1.048 436 I CA -0.700 60.612 61.300 0.020 0.000 1.062 436 I CB 1.833 39.768 38.000 -0.108 0.000 1.238 436 I HN 0.445 nan 8.210 nan 0.000 0.426 437 I N 6.424 126.929 120.570 -0.108 0.000 2.328 437 I HA 0.271 4.443 4.170 0.004 0.000 0.287 437 I C -1.026 175.032 176.117 -0.098 0.000 1.012 437 I CA -0.577 60.713 61.300 -0.018 0.000 1.195 437 I CB 0.558 38.591 38.000 0.055 0.000 1.350 437 I HN 0.376 nan 8.210 nan 0.000 0.464 438 Y N 4.057 124.450 120.300 0.156 0.000 2.350 438 Y HA 0.255 4.807 4.550 0.004 0.000 0.340 438 Y C 0.750 176.765 175.900 0.191 0.000 1.006 438 Y CA -0.583 57.605 58.100 0.148 0.000 1.166 438 Y CB 1.016 39.555 38.460 0.132 0.000 1.168 438 Y HN 0.400 nan 8.280 nan 0.000 0.502 439 T N 3.830 118.565 114.554 0.302 0.000 2.891 439 T HA 0.032 4.384 4.350 0.004 0.000 0.315 439 T C -0.767 174.094 174.700 0.269 0.000 1.054 439 T CA -0.575 61.684 62.100 0.264 0.000 0.958 439 T CB -0.337 68.630 68.868 0.165 0.000 1.008 439 T HN 0.569 nan 8.240 nan 0.000 0.521 440 W N 4.027 125.411 121.300 0.141 0.000 2.388 440 W HA 0.292 4.955 4.660 0.004 0.000 0.308 440 W C -0.139 176.435 176.519 0.093 0.000 1.263 440 W CA -0.477 56.890 57.345 0.037 0.000 1.286 440 W CB 0.464 29.840 29.460 -0.140 0.000 1.294 440 W HN 0.527 nan 8.180 nan 0.000 0.493 441 Q N 4.752 124.312 119.800 -0.398 0.000 2.348 441 Q HA 0.385 4.727 4.340 0.004 0.000 0.265 441 Q C 0.464 176.045 176.000 -0.699 0.000 0.998 441 Q CA -0.738 54.872 55.803 -0.321 0.000 0.831 441 Q CB 1.711 30.335 28.738 -0.189 0.000 1.251 441 Q HN 0.662 nan 8.270 nan 0.000 0.456 442 G N 1.010 109.570 108.800 -0.400 0.000 2.441 442 G HA2 0.249 4.211 3.960 0.004 0.000 0.243 442 G HA3 0.249 4.211 3.960 0.004 0.000 0.243 442 G C 0.860 175.625 174.900 -0.226 0.000 1.281 442 G CA 0.046 44.947 45.100 -0.332 0.000 0.854 442 G HN 0.782 nan 8.290 nan 0.000 0.560 443 A N 2.360 125.048 122.820 -0.220 0.000 2.076 443 A HA -0.097 4.225 4.320 0.004 0.000 0.220 443 A C 2.010 179.521 177.584 -0.122 0.000 1.160 443 A CA 1.383 53.312 52.037 -0.181 0.000 0.653 443 A CB -0.077 18.814 19.000 -0.180 0.000 0.801 443 A HN 0.567 nan 8.150 nan 0.000 0.455 444 N N -0.629 118.040 118.700 -0.052 0.000 2.205 444 N HA 0.235 4.977 4.740 0.004 0.000 0.201 444 N C 0.438 175.951 175.510 0.004 0.000 1.128 444 N CA 0.646 53.681 53.050 -0.023 0.000 0.867 444 N CB 0.106 38.601 38.487 0.012 0.000 0.996 444 N HN 0.406 nan 8.380 nan 0.000 0.503 445 A N 1.380 124.209 122.820 0.013 0.000 2.565 445 A HA 0.177 4.499 4.320 0.004 0.000 0.237 445 A C 0.972 178.559 177.584 0.005 0.000 1.053 445 A CA 0.029 52.083 52.037 0.028 0.000 0.755 445 A CB -0.186 18.834 19.000 0.033 0.000 0.980 445 A HN 0.303 nan 8.150 nan 0.000 0.506 446 T N 0.635 115.196 114.554 0.011 0.000 2.898 446 T HA 0.238 4.590 4.350 0.004 0.000 0.301 446 T C 1.101 175.803 174.700 0.004 0.000 1.049 446 T CA -0.224 61.878 62.100 0.003 0.000 1.095 446 T CB 0.538 69.408 68.868 0.004 0.000 0.976 446 T HN 0.650 nan 8.240 nan 0.000 0.539 447 R N 0.794 121.295 120.500 0.002 0.000 2.200 447 R HA -0.110 4.232 4.340 0.004 0.000 0.234 447 R C 1.995 178.299 176.300 0.007 0.000 1.127 447 R CA 1.645 57.748 56.100 0.005 0.000 0.989 447 R CB -0.477 29.827 30.300 0.006 0.000 0.869 447 R HN 0.900 nan 8.270 nan 0.000 0.459 448 D N 0.963 121.365 120.400 0.004 0.000 2.117 448 D HA -0.179 4.464 4.640 0.004 0.000 0.197 448 D C 1.495 177.802 176.300 0.011 0.000 0.987 448 D CA 1.343 55.344 54.000 0.002 0.000 0.829 448 D CB 0.175 40.973 40.800 -0.004 0.000 0.961 448 D HN 0.239 nan 8.370 nan 0.000 0.460 449 E N -0.388 119.823 120.200 0.017 0.000 2.106 449 E HA -0.080 4.272 4.350 0.004 0.000 0.192 449 E C 2.296 178.921 176.600 0.042 0.000 0.984 449 E CA 0.597 57.015 56.400 0.030 0.000 0.806 449 E CB -0.041 29.678 29.700 0.030 0.000 0.750 449 E HN 0.382 nan 8.360 nan 0.000 0.458 450 L N 0.503 121.745 121.223 0.032 0.000 2.079 450 L HA -0.188 4.154 4.340 0.004 0.000 0.210 450 L C 2.394 179.294 176.870 0.049 0.000 1.081 450 L CA 1.173 56.033 54.840 0.033 0.000 0.752 450 L CB -0.601 41.467 42.059 0.015 0.000 0.896 450 L HN 0.177 nan 8.230 nan 0.000 0.433 451 T N -1.422 113.159 114.554 0.045 0.000 2.851 451 T HA -0.114 4.238 4.350 0.004 0.000 0.262 451 T C 1.933 176.694 174.700 0.103 0.000 1.043 451 T CA 1.685 63.819 62.100 0.057 0.000 1.140 451 T CB -0.145 68.737 68.868 0.024 0.000 0.872 451 T HN 0.344 nan 8.240 nan 0.000 0.446 452 T N 2.259 116.868 114.554 0.092 0.000 2.821 452 T HA -0.115 4.237 4.350 0.004 0.000 0.267 452 T C 2.500 177.318 174.700 0.196 0.000 1.046 452 T CA 1.468 63.661 62.100 0.155 0.000 1.139 452 T CB -0.451 68.475 68.868 0.095 0.000 0.871 452 T HN 0.584 nan 8.240 nan 0.000 0.454 453 S N 2.376 118.153 115.700 0.128 0.000 2.356 453 S HA -0.057 4.416 4.470 0.004 0.000 0.223 453 S C 2.460 177.126 174.600 0.109 0.000 1.032 453 S CA 1.041 59.311 58.200 0.117 0.000 1.005 453 S CB -0.787 62.479 63.200 0.109 0.000 0.867 453 S HN 0.500 nan 8.310 nan 0.000 0.449 454 A N 1.272 124.158 122.820 0.111 0.000 1.902 454 A HA 0.054 4.376 4.320 0.004 0.000 0.217 454 A C 2.025 179.673 177.584 0.107 0.000 1.181 454 A CA 1.534 53.628 52.037 0.096 0.000 0.623 454 A CB -1.181 17.872 19.000 0.088 0.000 0.818 454 A HN 0.660 nan 8.150 nan 0.000 0.443 455 F N 0.475 120.432 119.950 0.013 0.000 2.171 455 F HA -0.116 4.414 4.527 0.005 0.000 0.300 455 F C 1.735 177.533 175.800 -0.002 0.000 1.090 455 F CA 1.677 59.679 58.000 0.004 0.000 1.293 455 F CB -0.196 38.804 39.000 -0.000 0.000 1.013 455 F HN 0.132 nan 8.300 nan 0.000 0.486 456 L N -0.079 121.043 121.223 -0.168 0.000 2.240 456 L HA -0.103 4.239 4.340 0.004 0.000 0.211 456 L C 2.552 179.295 176.870 -0.211 0.000 1.106 456 L CA 1.398 56.069 54.840 -0.282 0.000 0.793 456 L CB -0.957 41.061 42.059 -0.067 0.000 0.927 456 L HN 0.333 nan 8.230 nan 0.000 0.446 457 T N -3.781 110.716 114.554 -0.095 0.000 2.904 457 T HA -0.074 4.279 4.350 0.004 0.000 0.267 457 T C 1.810 176.458 174.700 -0.087 0.000 1.059 457 T CA 0.741 62.812 62.100 -0.049 0.000 1.137 457 T CB -0.467 68.415 68.868 0.023 0.000 0.879 457 T HN 0.040 nan 8.240 nan 0.000 0.467 458 V N 1.513 121.351 119.914 -0.125 0.000 2.295 458 V HA -0.154 3.968 4.120 0.004 0.000 0.246 458 V C 3.017 178.994 176.094 -0.196 0.000 1.049 458 V CA 1.836 64.057 62.300 -0.132 0.000 1.024 458 V CB -0.873 30.885 31.823 -0.109 0.000 0.648 458 V HN 0.359 nan 8.190 nan 0.000 0.447 459 Q N -0.632 118.958 119.800 -0.350 0.000 2.096 459 Q HA -0.210 4.132 4.340 0.004 0.000 0.204 459 Q C 2.022 177.893 176.000 -0.215 0.000 0.982 459 Q CA 1.807 57.404 55.803 -0.342 0.000 0.850 459 Q CB -0.712 27.713 28.738 -0.522 0.000 0.901 459 Q HN 0.546 nan 8.270 nan 0.000 0.422 460 L N 0.368 121.475 121.223 -0.195 0.000 2.027 460 L HA -0.166 4.176 4.340 0.004 0.000 0.206 460 L C 1.767 178.591 176.870 -0.076 0.000 1.074 460 L CA 2.318 57.076 54.840 -0.137 0.000 0.745 460 L CB -0.817 41.176 42.059 -0.111 0.000 0.898 460 L HN 0.259 nan 8.230 nan 0.000 0.433 461 D N -0.809 119.554 120.400 -0.062 0.000 2.117 461 D HA -0.217 4.426 4.640 0.004 0.000 0.197 461 D C 2.270 178.548 176.300 -0.037 0.000 0.987 461 D CA 1.404 55.384 54.000 -0.033 0.000 0.829 461 D CB 0.004 40.788 40.800 -0.026 0.000 0.961 461 D HN 0.268 nan 8.370 nan 0.000 0.460 462 R N -0.374 120.092 120.500 -0.057 0.000 2.115 462 R HA -0.040 4.303 4.340 0.004 0.000 0.230 462 R C 2.389 178.662 176.300 -0.044 0.000 1.111 462 R CA 1.320 57.391 56.100 -0.049 0.000 0.976 462 R CB -0.184 30.079 30.300 -0.061 0.000 0.870 462 R HN 0.267 nan 8.270 nan 0.000 0.445 463 S N 0.015 115.682 115.700 -0.055 0.000 2.522 463 S HA 0.031 4.503 4.470 0.004 0.000 0.227 463 S C 1.663 176.248 174.600 -0.025 0.000 0.986 463 S CA 0.495 58.668 58.200 -0.045 0.000 0.929 463 S CB 0.034 63.196 63.200 -0.063 0.000 0.769 463 S HN 0.224 nan 8.310 nan 0.000 0.529 464 L N 0.510 121.721 121.223 -0.019 0.000 2.607 464 L HA 0.413 4.755 4.340 0.004 0.000 0.228 464 L C 1.856 178.721 176.870 -0.007 0.000 1.123 464 L CA 0.441 55.278 54.840 -0.004 0.000 0.890 464 L CB -0.013 42.051 42.059 0.009 0.000 1.103 464 L HN 0.594 nan 8.230 nan 0.000 0.468 465 G N -0.853 107.940 108.800 -0.012 0.000 2.231 465 G HA2 -0.159 3.803 3.960 0.004 0.000 0.206 465 G HA3 -0.159 3.803 3.960 0.004 0.000 0.206 465 G C 0.880 175.773 174.900 -0.011 0.000 0.996 465 G CA -0.298 44.795 45.100 -0.011 0.000 0.645 465 G HN 0.513 nan 8.290 nan 0.000 0.498 466 G N -0.663 108.130 108.800 -0.011 0.000 2.132 466 G HA2 -0.197 3.765 3.960 0.004 0.000 0.234 466 G HA3 -0.197 3.765 3.960 0.004 0.000 0.234 466 G C 0.676 175.573 174.900 -0.004 0.000 0.989 466 G CA 1.196 46.290 45.100 -0.009 0.000 0.676 466 G HN 1.068 nan 8.290 nan 0.000 0.522 467 Q N -0.035 119.763 119.800 -0.003 0.000 2.398 467 Q HA 0.622 4.964 4.340 0.004 0.000 0.204 467 Q C 1.771 177.776 176.000 0.007 0.000 0.932 467 Q CA 1.187 56.989 55.803 -0.002 0.000 0.916 467 Q CB 0.118 28.851 28.738 -0.008 0.000 1.024 467 Q HN 1.075 nan 8.270 nan 0.000 0.504 468 A N -0.123 122.704 122.820 0.013 0.000 2.425 468 A HA 0.390 4.712 4.320 0.004 0.000 0.249 468 A C -0.363 177.232 177.584 0.018 0.000 1.084 468 A CA -0.457 51.596 52.037 0.026 0.000 0.781 468 A CB 0.507 19.526 19.000 0.031 0.000 1.019 468 A HN 0.091 nan 8.150 nan 0.000 0.490 469 V N 2.826 122.753 119.914 0.022 0.000 2.583 469 V HA 0.194 4.316 4.120 0.004 0.000 0.287 469 V C 0.281 176.355 176.094 -0.034 0.000 1.051 469 V CA 0.091 62.391 62.300 -0.001 0.000 1.010 469 V CB 0.795 32.619 31.823 0.003 0.000 0.988 469 V HN 0.952 nan 8.190 nan 0.000 0.478 470 Q N 4.122 123.907 119.800 -0.025 0.000 2.322 470 Q HA 0.676 5.018 4.340 0.004 0.000 0.265 470 Q C -1.117 174.872 176.000 -0.017 0.000 0.985 470 Q CA -0.198 55.591 55.803 -0.023 0.000 0.849 470 Q CB 2.344 31.084 28.738 0.004 0.000 1.274 470 Q HN 0.676 nan 8.270 nan 0.000 0.449 471 I N 1.881 122.437 120.570 -0.022 0.000 2.439 471 I HA 0.351 4.523 4.170 0.004 0.000 0.285 471 I C -0.372 175.818 176.117 0.122 0.000 1.021 471 I CA -0.612 60.719 61.300 0.052 0.000 1.091 471 I CB 1.547 39.593 38.000 0.076 0.000 1.242 471 I HN 0.340 nan 8.210 nan 0.000 0.439 472 R N 5.971 126.525 120.500 0.090 0.000 2.242 472 R HA 0.437 4.780 4.340 0.004 0.000 0.334 472 R C -1.229 175.107 176.300 0.060 0.000 1.071 472 R CA -0.285 55.859 56.100 0.074 0.000 0.922 472 R CB 0.774 31.098 30.300 0.041 0.000 1.023 472 R HN 0.409 nan 8.270 nan 0.000 0.458 473 V N 3.772 123.720 119.914 0.056 0.000 2.328 473 V HA 0.156 4.278 4.120 0.004 0.000 0.278 473 V C 0.333 176.283 176.094 -0.239 0.000 1.021 473 V CA -0.514 61.773 62.300 -0.021 0.000 0.838 473 V CB 1.484 33.356 31.823 0.081 0.000 0.999 473 V HN 0.731 nan 8.190 nan 0.000 0.447 474 S N 3.308 118.869 115.700 -0.231 0.000 2.576 474 S HA 0.176 4.649 4.470 0.004 0.000 0.276 474 S C 0.190 174.490 174.600 -0.500 0.000 1.339 474 S CA -0.250 57.742 58.200 -0.346 0.000 1.039 474 S CB 0.739 63.823 63.200 -0.193 0.000 0.902 474 S HN 0.856 nan 8.310 nan 0.000 0.516 475 Q N 0.958 120.343 119.800 -0.691 0.000 2.283 475 Q HA 0.240 4.583 4.340 0.004 0.000 0.301 475 Q C 1.089 176.982 176.000 -0.178 0.000 1.063 475 Q CA 0.967 56.429 55.803 -0.569 0.000 0.952 475 Q CB -0.198 28.244 28.738 -0.492 0.000 1.166 475 Q HN 1.018 nan 8.270 nan 0.000 0.381 476 G N 3.726 112.520 108.800 -0.009 0.000 2.162 476 G HA2 -0.229 3.734 3.960 0.004 0.000 0.260 476 G HA3 -0.229 3.734 3.960 0.004 0.000 0.260 476 G C 0.229 175.124 174.900 -0.008 0.000 0.976 476 G CA 0.335 45.441 45.100 0.010 0.000 0.655 476 G HN 0.593 nan 8.290 nan 0.000 0.533 477 K N 0.579 120.961 120.400 -0.030 0.000 2.758 477 K HA 0.260 4.583 4.320 0.004 0.000 0.208 477 K C 0.144 176.737 176.600 -0.012 0.000 1.091 477 K CA -0.228 56.046 56.287 -0.022 0.000 1.059 477 K CB 0.696 33.175 32.500 -0.035 0.000 0.801 477 K HN 0.449 nan 8.250 nan 0.000 0.470 478 E N 2.024 122.226 120.200 0.003 0.000 2.351 478 E HA 0.083 4.435 4.350 0.004 0.000 0.266 478 E C -2.289 174.282 176.600 -0.049 0.000 1.031 478 E CA -1.535 54.857 56.400 -0.014 0.000 0.911 478 E CB 0.073 29.772 29.700 -0.002 0.000 0.986 478 E HN 0.031 nan 8.360 nan 0.000 0.446 479 P HA -0.148 nan 4.420 nan 0.000 0.272 479 P C 0.960 178.225 177.300 -0.059 0.000 1.243 479 P CA -0.099 62.980 63.100 -0.035 0.000 0.803 479 P CB 0.414 32.121 31.700 0.012 0.000 0.974 480 V N -1.570 118.333 119.914 -0.018 0.000 2.231 480 V HA -0.328 3.795 4.120 0.004 0.000 0.248 480 V C 2.133 178.206 176.094 -0.035 0.000 1.054 480 V CA 2.468 64.755 62.300 -0.020 0.000 1.015 480 V CB -1.915 29.909 31.823 0.002 0.000 0.638 480 V HN 0.527 nan 8.190 nan 0.000 0.444 481 H N 0.923 119.913 119.070 -0.134 0.000 2.253 481 H HA -0.164 4.394 4.556 0.004 0.000 0.296 481 H C 2.000 177.137 175.328 -0.318 0.000 1.074 481 H CA 2.414 58.338 56.048 -0.207 0.000 1.263 481 H CB -0.641 29.017 29.762 -0.174 0.000 1.363 481 H HN 0.340 nan 8.280 nan 0.000 0.489 482 L N 0.248 121.123 121.223 -0.579 0.000 2.151 482 L HA -0.212 4.130 4.340 0.004 0.000 0.215 482 L C 2.067 178.647 176.870 -0.482 0.000 1.084 482 L CA 1.731 56.092 54.840 -0.799 0.000 0.764 482 L CB -0.710 40.793 42.059 -0.926 0.000 0.891 482 L HN 0.439 nan 8.230 nan 0.000 0.435 483 L N -1.106 119.957 121.223 -0.267 0.000 2.240 483 L HA -0.074 4.268 4.340 0.004 0.000 0.211 483 L C 2.547 179.331 176.870 -0.144 0.000 1.106 483 L CA 0.968 55.760 54.840 -0.080 0.000 0.793 483 L CB -0.704 41.325 42.059 -0.051 0.000 0.927 483 L HN 0.481 nan 8.230 nan 0.000 0.446 484 S N -0.086 115.452 115.700 -0.270 0.000 2.447 484 S HA -0.131 4.342 4.470 0.004 0.000 0.233 484 S C 1.861 176.262 174.600 -0.331 0.000 1.006 484 S CA 0.654 58.707 58.200 -0.245 0.000 0.957 484 S CB -0.368 62.709 63.200 -0.205 0.000 0.773 484 S HN 0.236 nan 8.310 nan 0.000 0.507 485 L N 0.314 121.185 121.223 -0.588 0.000 2.093 485 L HA 0.239 4.581 4.340 0.004 0.000 0.208 485 L C 0.379 176.900 176.870 -0.582 0.000 1.085 485 L CA 1.093 55.511 54.840 -0.702 0.000 0.755 485 L CB -0.733 40.693 42.059 -1.054 0.000 0.904 485 L HN 0.330 nan 8.230 nan 0.000 0.435 486 F N 1.060 120.950 119.950 -0.099 0.000 2.368 486 F HA 0.191 4.721 4.527 0.004 0.000 0.362 486 F C 0.710 176.462 175.800 -0.080 0.000 1.137 486 F CA -1.177 56.789 58.000 -0.057 0.000 1.161 486 F CB -0.146 38.804 39.000 -0.084 0.000 1.265 486 F HN -0.239 nan 8.300 nan 0.000 0.530 487 K N 4.717 125.149 120.400 0.053 0.000 2.161 487 K HA -0.101 4.221 4.320 0.004 0.000 0.260 487 K C 0.415 176.999 176.600 -0.027 0.000 1.158 487 K CA 0.497 56.781 56.287 -0.005 0.000 1.172 487 K CB -0.652 31.843 32.500 -0.008 0.000 0.917 487 K HN 0.717 nan 8.250 nan 0.000 0.410 488 D N -0.028 120.344 120.400 -0.046 0.000 2.955 488 D HA -0.240 4.403 4.640 0.004 0.000 0.205 488 D C -0.099 176.111 176.300 -0.150 0.000 1.104 488 D CA 1.645 55.596 54.000 -0.081 0.000 1.005 488 D CB -0.806 39.954 40.800 -0.067 0.000 1.123 488 D HN 0.613 nan 8.370 nan 0.000 0.407 489 K N 1.538 121.837 120.400 -0.169 0.000 2.201 489 K HA 0.547 4.869 4.320 0.004 0.000 0.278 489 K C -2.493 173.900 176.600 -0.345 0.000 1.027 489 K CA -1.495 54.567 56.287 -0.376 0.000 0.909 489 K CB 1.045 33.367 32.500 -0.297 0.000 1.062 489 K HN -0.119 nan 8.250 nan 0.000 0.465 490 P HA 0.012 nan 4.420 nan 0.000 0.273 490 P C -0.746 176.387 177.300 -0.279 0.000 1.250 490 P CA -0.639 62.276 63.100 -0.307 0.000 0.793 490 P CB 0.636 32.158 31.700 -0.297 0.000 1.011 491 L N 1.227 122.299 121.223 -0.251 0.000 2.264 491 L HA 0.479 4.822 4.340 0.004 0.000 0.289 491 L C -0.570 176.149 176.870 -0.252 0.000 1.044 491 L CA -0.694 53.931 54.840 -0.358 0.000 0.807 491 L CB 0.006 41.836 42.059 -0.382 0.000 1.192 491 L HN 0.161 nan 8.230 nan 0.000 0.425 492 I N 6.121 126.517 120.570 -0.289 0.000 2.336 492 I HA 0.324 4.496 4.170 0.004 0.000 0.292 492 I C -0.338 175.550 176.117 -0.381 0.000 0.991 492 I CA -0.311 60.786 61.300 -0.337 0.000 1.227 492 I CB 1.605 39.337 38.000 -0.447 0.000 1.366 492 I HN 0.569 nan 8.210 nan 0.000 0.466 493 I N 6.963 127.371 120.570 -0.270 0.000 2.330 493 I HA 0.295 4.467 4.170 0.004 0.000 0.289 493 I C -0.473 175.552 176.117 -0.153 0.000 1.001 493 I CA -0.344 60.886 61.300 -0.116 0.000 1.193 493 I CB 0.497 38.541 38.000 0.073 0.000 1.345 493 I HN 0.409 nan 8.210 nan 0.000 0.461 510 T N 2.719 117.299 114.554 0.043 0.000 2.799 510 T HA 0.677 5.029 4.350 0.004 0.000 0.286 510 T C -0.144 174.587 174.700 0.052 0.000 0.973 510 T CA -0.204 61.925 62.100 0.048 0.000 1.035 510 T CB 1.491 70.374 68.868 0.025 0.000 0.932 510 T HN 0.080 nan 8.240 nan 0.000 0.469 511 R N 1.742 122.296 120.500 0.090 0.000 2.673 511 R HA 0.651 4.994 4.340 0.004 0.000 0.281 511 R C -1.669 174.690 176.300 0.099 0.000 0.991 511 R CA -1.046 55.100 56.100 0.076 0.000 0.896 511 R CB 1.926 32.349 30.300 0.205 0.000 1.201 511 R HN 0.339 nan 8.270 nan 0.000 0.457 512 L N 2.786 123.977 121.223 -0.053 0.000 2.356 512 L HA 0.569 4.912 4.340 0.004 0.000 0.277 512 L C -1.693 175.108 176.870 -0.115 0.000 0.996 512 L CA -0.360 54.510 54.840 0.051 0.000 0.822 512 L CB 1.223 43.312 42.059 0.050 0.000 1.256 512 L HN 0.476 nan 8.230 nan 0.000 0.413 513 F N 3.031 123.063 119.950 0.137 0.000 2.482 513 F HA 0.521 5.051 4.527 0.005 0.000 0.331 513 F C 0.154 175.913 175.800 -0.069 0.000 1.115 513 F CA -0.390 57.633 58.000 0.039 0.000 0.955 513 F CB 1.778 40.776 39.000 -0.004 0.000 1.136 513 F HN 0.442 nan 8.300 nan 0.000 0.452 514 Q N 2.896 122.648 119.800 -0.080 0.000 2.290 514 Q HA 0.611 4.954 4.340 0.004 0.000 0.259 514 Q C -1.641 174.167 176.000 -0.320 0.000 0.941 514 Q CA -0.598 54.874 55.803 -0.553 0.000 0.912 514 Q CB 1.526 29.991 28.738 -0.455 0.000 1.244 514 Q HN 0.572 nan 8.270 nan 0.000 0.441 515 V N 5.326 125.019 119.914 -0.368 0.000 2.370 515 V HA 0.554 4.676 4.120 0.004 0.000 0.283 515 V C -0.324 175.673 176.094 -0.163 0.000 1.023 515 V CA -0.623 61.568 62.300 -0.182 0.000 0.857 515 V CB 1.275 33.033 31.823 -0.108 0.000 0.985 515 V HN 0.758 nan 8.190 nan 0.000 0.443 516 R N 4.552 124.981 120.500 -0.120 0.000 2.621 516 R HA 0.654 4.996 4.340 0.004 0.000 0.284 516 R C -1.115 175.138 176.300 -0.078 0.000 0.998 516 R CA -0.788 55.256 56.100 -0.093 0.000 0.895 516 R CB 2.037 32.280 30.300 -0.094 0.000 1.195 516 R HN 0.707 nan 8.270 nan 0.000 0.450 517 R N 3.087 123.548 120.500 -0.065 0.000 2.561 517 R HA 0.353 4.696 4.340 0.004 0.000 0.297 517 R C -1.607 174.661 176.300 -0.054 0.000 0.969 517 R CA -0.780 55.284 56.100 -0.061 0.000 0.879 517 R CB 1.397 31.663 30.300 -0.056 0.000 1.178 517 R HN 0.882 nan 8.270 nan 0.000 0.445 518 N N 3.725 122.389 118.700 -0.059 0.000 2.249 518 N HA 0.282 5.024 4.740 0.004 0.000 0.296 518 N C -0.385 175.095 175.510 -0.050 0.000 1.051 518 N CA -0.896 52.123 53.050 -0.053 0.000 0.815 518 N CB 1.062 39.510 38.487 -0.065 0.000 1.487 518 N HN 0.623 nan 8.380 nan 0.000 0.475 519 L N 0.020 121.218 121.223 -0.041 0.000 3.879 519 L HA -0.268 4.075 4.340 0.004 0.000 0.481 519 L C 1.117 177.964 176.870 -0.037 0.000 1.232 519 L CA 0.516 55.333 54.840 -0.037 0.000 0.736 519 L CB -2.571 39.465 42.059 -0.038 0.000 1.511 519 L HN 1.098 nan 8.230 nan 0.000 0.830 520 A N -0.228 122.570 122.820 -0.037 0.000 4.957 520 A HA -0.423 3.899 4.320 0.004 0.000 0.317 520 A C 1.657 179.215 177.584 -0.043 0.000 1.940 520 A CA 3.585 55.599 52.037 -0.037 0.000 0.711 520 A CB -1.968 17.013 19.000 -0.031 0.000 1.328 520 A HN 2.292 nan 8.150 nan 0.000 0.369 521 S N -0.753 114.922 115.700 -0.042 0.000 4.158 521 S HA -0.246 4.227 4.470 0.004 0.000 0.538 521 S C 0.687 175.256 174.600 -0.052 0.000 1.570 521 S CA 2.967 61.140 58.200 -0.046 0.000 3.943 521 S CB -1.383 61.787 63.200 -0.050 0.000 1.469 521 S HN 2.669 nan 8.310 nan 0.000 0.455 522 I N -0.757 119.779 120.570 -0.056 0.000 2.739 522 I HA 0.322 4.495 4.170 0.004 0.000 0.295 522 I C -1.006 175.070 176.117 -0.068 0.000 1.677 522 I CA -0.048 61.215 61.300 -0.061 0.000 0.976 522 I CB 1.822 39.788 38.000 -0.057 0.000 1.430 522 I HN 0.622 nan 8.210 nan 0.000 0.525 523 T N 5.290 119.797 114.554 -0.077 0.000 2.784 523 T HA 0.259 4.612 4.350 0.004 0.000 0.291 523 T C -0.054 174.592 174.700 -0.089 0.000 0.942 523 T CA 0.031 62.081 62.100 -0.084 0.000 1.161 523 T CB -0.175 68.638 68.868 -0.092 0.000 0.885 523 T HN 0.280 nan 8.240 nan 0.000 0.534 524 R N 3.296 123.747 120.500 -0.082 0.000 2.294 524 R HA 0.498 4.841 4.340 0.004 0.000 0.319 524 R C -0.391 175.861 176.300 -0.079 0.000 0.984 524 R CA -0.593 55.460 56.100 -0.079 0.000 0.861 524 R CB 1.128 31.390 30.300 -0.064 0.000 1.104 524 R HN 0.579 nan 8.270 nan 0.000 0.451 525 I N 3.599 124.121 120.570 -0.080 0.000 2.362 525 I HA 0.323 4.495 4.170 0.004 0.000 0.289 525 I C -0.546 175.560 176.117 -0.019 0.000 0.994 525 I CA -0.878 60.388 61.300 -0.055 0.000 1.158 525 I CB 1.871 39.828 38.000 -0.072 0.000 1.315 525 I HN 0.158 nan 8.210 nan 0.000 0.451 526 V N 5.510 125.436 119.914 0.020 0.000 2.525 526 V HA 0.234 4.357 4.120 0.004 0.000 0.299 526 V C -0.005 176.088 176.094 -0.002 0.000 1.034 526 V CA -0.764 61.546 62.300 0.016 0.000 0.863 526 V CB 1.883 33.703 31.823 -0.005 0.000 0.999 526 V HN 0.731 nan 8.190 nan 0.000 0.423 527 E N 3.314 123.444 120.200 -0.116 0.000 2.376 527 E HA 0.401 4.753 4.350 0.004 0.000 0.266 527 E C -0.428 176.026 176.600 -0.242 0.000 1.009 527 E CA -0.169 55.919 56.400 -0.519 0.000 0.902 527 E CB 1.134 30.448 29.700 -0.642 0.000 0.972 527 E HN 0.654 nan 8.360 nan 0.000 0.439 528 V N 0.877 120.659 119.914 -0.220 0.000 3.126 528 V HA 0.427 4.549 4.120 0.004 0.000 0.314 528 V C -0.410 175.649 176.094 -0.058 0.000 1.138 528 V CA -1.257 61.011 62.300 -0.053 0.000 1.034 528 V CB 1.729 33.596 31.823 0.074 0.000 1.075 528 V HN 0.542 nan 8.190 nan 0.000 0.442 529 D N 1.415 121.814 120.400 -0.002 0.000 2.472 529 D HA 0.170 4.812 4.640 0.004 0.000 0.237 529 D C 0.919 177.201 176.300 -0.030 0.000 1.141 529 D CA 0.342 54.336 54.000 -0.010 0.000 0.875 529 D CB 1.469 42.283 40.800 0.024 0.000 1.192 529 D HN 0.902 nan 8.370 nan 0.000 0.450 530 V N -0.880 119.006 119.914 -0.047 0.000 3.111 530 V HA 0.136 4.258 4.120 0.004 0.000 0.381 530 V C -0.126 175.908 176.094 -0.100 0.000 1.387 530 V CA -0.314 61.943 62.300 -0.071 0.000 1.550 530 V CB -0.958 30.830 31.823 -0.058 0.000 1.305 530 V HN 0.166 nan 8.190 nan 0.000 0.494 531 D N 0.931 121.271 120.400 -0.100 0.000 2.326 531 D HA 0.755 5.397 4.640 0.004 0.000 0.248 531 D C 1.155 177.334 176.300 -0.200 0.000 1.001 531 D CA 0.108 54.036 54.000 -0.119 0.000 0.961 531 D CB 2.067 42.828 40.800 -0.065 0.000 1.183 531 D HN 0.177 nan 8.370 nan 0.000 0.502 532 A N 1.273 123.973 122.820 -0.199 0.000 1.969 532 A HA -0.158 4.164 4.320 0.004 0.000 0.218 532 A C 1.358 178.789 177.584 -0.255 0.000 1.169 532 A CA 1.116 52.993 52.037 -0.266 0.000 0.635 532 A CB -0.607 18.313 19.000 -0.132 0.000 0.810 532 A HN 0.612 nan 8.150 nan 0.000 0.445 533 N N -0.246 118.384 118.700 -0.116 0.000 2.449 533 N HA 0.046 4.789 4.740 0.004 0.000 0.191 533 N C 0.833 176.313 175.510 -0.050 0.000 1.161 533 N CA 1.023 54.053 53.050 -0.033 0.000 0.863 533 N CB -0.429 38.060 38.487 0.003 0.000 0.980 533 N HN 0.200 nan 8.380 nan 0.000 0.458 534 S N -0.041 115.592 115.700 -0.112 0.000 2.496 534 S HA 0.213 4.685 4.470 0.004 0.000 0.224 534 S C 0.837 175.373 174.600 -0.107 0.000 0.996 534 S CA -0.311 57.867 58.200 -0.035 0.000 0.927 534 S CB 0.050 63.251 63.200 0.001 0.000 0.774 534 S HN 0.293 nan 8.310 nan 0.000 0.524 535 L N 2.273 123.207 121.223 -0.481 0.000 2.476 535 L HA 0.217 4.559 4.340 0.004 0.000 0.264 535 L C 0.404 177.226 176.870 -0.080 0.000 1.224 535 L CA -0.096 54.180 54.840 -0.940 0.000 0.821 535 L CB 0.155 41.360 42.059 -1.422 0.000 1.101 535 L HN 0.205 nan 8.230 nan 0.000 0.488 536 N N -0.824 118.009 118.700 0.223 0.000 2.600 536 N HA 0.082 4.824 4.740 0.004 0.000 0.272 536 N C -0.097 175.796 175.510 0.637 0.000 1.095 536 N CA -0.255 53.081 53.050 0.477 0.000 0.993 536 N CB 1.793 40.535 38.487 0.426 0.000 1.603 536 N HN 0.444 nan 8.380 nan 0.000 0.526 537 S N 1.736 117.708 115.700 0.453 0.000 2.440 537 S HA -0.092 4.380 4.470 0.004 0.000 0.238 537 S C 1.378 176.081 174.600 0.171 0.000 1.010 537 S CA 0.689 59.086 58.200 0.328 0.000 0.972 537 S CB -0.083 63.217 63.200 0.167 0.000 0.774 537 S HN 0.656 nan 8.310 nan 0.000 0.501 538 N N 0.507 119.292 118.700 0.143 0.000 2.415 538 N HA -0.018 4.725 4.740 0.004 0.000 0.176 538 N C -0.602 174.960 175.510 0.087 0.000 1.042 538 N CA 0.577 53.674 53.050 0.078 0.000 0.902 538 N CB 0.286 38.792 38.487 0.031 0.000 0.986 538 N HN 0.303 nan 8.380 nan 0.000 0.447 539 D N -0.302 120.207 120.400 0.182 0.000 2.467 539 D HA 0.331 4.974 4.640 0.004 0.000 0.245 539 D C -0.399 176.017 176.300 0.194 0.000 1.038 539 D CA -0.499 53.565 54.000 0.107 0.000 1.038 539 D CB 2.195 42.983 40.800 -0.021 0.000 1.278 539 D HN -0.287 nan 8.370 nan 0.000 0.564 540 V N 0.532 120.474 119.914 0.046 0.000 2.630 540 V HA 0.514 4.637 4.120 0.004 0.000 0.305 540 V C -0.596 175.543 176.094 0.076 0.000 1.046 540 V CA -0.592 61.795 62.300 0.145 0.000 0.934 540 V CB 1.006 32.854 31.823 0.041 0.000 1.003 540 V HN 0.354 nan 8.190 nan 0.000 0.451 541 F N 1.564 121.695 119.950 0.302 0.000 2.563 541 F HA 0.694 5.223 4.527 0.004 0.000 0.316 541 F C -0.219 175.740 175.800 0.265 0.000 1.076 541 F CA -0.927 57.250 58.000 0.294 0.000 0.921 541 F CB 2.294 41.492 39.000 0.331 0.000 1.209 541 F HN 0.137 nan 8.300 nan 0.000 0.462 542 V N 4.136 124.294 119.914 0.407 0.000 2.409 542 V HA 0.334 4.457 4.120 0.004 0.000 0.291 542 V C -0.593 175.734 176.094 0.389 0.000 1.020 542 V CA -0.707 61.792 62.300 0.332 0.000 0.848 542 V CB 1.831 33.768 31.823 0.190 0.000 0.990 542 V HN 0.584 nan 8.190 nan 0.000 0.430 543 L N 5.674 127.116 121.223 0.364 0.000 2.283 543 L HA 0.491 4.833 4.340 0.004 0.000 0.281 543 L C 0.268 177.286 176.870 0.247 0.000 1.033 543 L CA -0.377 54.651 54.840 0.312 0.000 0.848 543 L CB 0.753 43.023 42.059 0.352 0.000 1.226 543 L HN 0.634 nan 8.230 nan 0.000 0.429 544 K N 5.962 126.498 120.400 0.226 0.000 2.276 544 K HA 0.411 4.733 4.320 0.004 0.000 0.285 544 K C -0.867 175.802 176.600 0.116 0.000 1.062 544 K CA -0.504 55.875 56.287 0.154 0.000 0.918 544 K CB 0.772 33.381 32.500 0.181 0.000 1.055 544 K HN 0.590 nan 8.250 nan 0.000 0.477 545 L N 5.859 127.126 121.223 0.073 0.000 2.416 545 L HA 0.308 4.650 4.340 0.004 0.000 0.262 545 L C -1.587 175.306 176.870 0.038 0.000 1.093 545 L CA -2.324 52.548 54.840 0.055 0.000 0.801 545 L CB 0.934 43.016 42.059 0.038 0.000 1.191 545 L HN 0.529 nan 8.230 nan 0.000 0.459 546 P HA -0.165 nan 4.420 nan 0.000 0.222 546 P C 0.814 178.122 177.300 0.013 0.000 1.147 546 P CA 0.829 63.943 63.100 0.025 0.000 0.790 546 P CB 0.070 31.783 31.700 0.021 0.000 0.780 547 Q N -1.047 118.757 119.800 0.006 0.000 2.373 547 Q HA 0.020 4.362 4.340 0.004 0.000 0.206 547 Q C -0.263 175.730 176.000 -0.012 0.000 0.942 547 Q CA 0.111 55.912 55.803 -0.004 0.000 0.953 547 Q CB -0.777 27.956 28.738 -0.007 0.000 1.022 547 Q HN 0.002 nan 8.270 nan 0.000 0.502 548 N N 0.943 119.637 118.700 -0.009 0.000 2.756 548 N HA -0.148 4.594 4.740 0.004 0.000 0.248 548 N C -1.131 174.359 175.510 -0.035 0.000 1.062 548 N CA 1.289 54.329 53.050 -0.017 0.000 0.696 548 N CB -1.345 37.130 38.487 -0.020 0.000 0.946 548 N HN 0.761 nan 8.380 nan 0.000 0.548 549 S N -2.663 113.011 115.700 -0.044 0.000 2.776 549 S HA 0.973 5.445 4.470 0.004 0.000 0.292 549 S C 0.288 174.827 174.600 -0.102 0.000 1.187 549 S CA 0.130 58.280 58.200 -0.083 0.000 0.834 549 S CB 2.729 65.866 63.200 -0.105 0.000 1.199 549 S HN 0.942 nan 8.310 nan 0.000 0.514 550 G N -0.605 108.071 108.800 -0.208 0.000 2.344 550 G HA2 0.433 4.396 3.960 0.004 0.000 0.282 550 G HA3 0.433 4.396 3.960 0.004 0.000 0.282 550 G C -2.530 172.125 174.900 -0.409 0.000 1.281 550 G CA -0.719 44.225 45.100 -0.261 0.000 0.877 550 G HN 0.813 nan 8.290 nan 0.000 0.494 551 Y N -0.547 119.822 120.300 0.115 0.000 2.462 551 Y HA 0.713 5.265 4.550 0.004 0.000 0.346 551 Y C 0.357 176.332 175.900 0.126 0.000 0.976 551 Y CA -0.801 57.362 58.100 0.104 0.000 1.044 551 Y CB 2.221 40.767 38.460 0.144 0.000 1.230 551 Y HN 0.393 nan 8.280 nan 0.000 0.455 552 I N 2.405 123.105 120.570 0.216 0.000 2.307 552 I HA 0.097 4.269 4.170 0.004 0.000 0.289 552 I C -1.088 175.125 176.117 0.159 0.000 1.021 552 I CA -0.361 61.050 61.300 0.185 0.000 1.224 552 I CB 0.760 38.814 38.000 0.091 0.000 1.376 552 I HN 0.649 nan 8.210 nan 0.000 0.470 553 W N 8.386 129.687 121.300 0.000 0.000 2.288 553 W HA 0.488 5.151 4.660 0.005 0.000 0.325 553 W C -0.886 175.634 176.519 0.001 0.000 1.019 553 W CA -0.613 56.634 57.345 -0.162 0.000 1.403 553 W CB 0.843 30.120 29.460 -0.305 0.000 1.226 553 W HN 0.125 nan 8.180 nan 0.000 0.391 554 V N 7.774 127.462 119.914 -0.376 0.000 2.427 554 V HA 0.341 4.463 4.120 0.004 0.000 0.268 554 V C 1.219 176.879 176.094 -0.723 0.000 1.046 554 V CA -0.246 61.838 62.300 -0.360 0.000 0.970 554 V CB 0.011 31.692 31.823 -0.236 0.000 1.001 554 V HN 0.681 nan 8.190 nan 0.000 0.476 555 G N 3.820 112.277 108.800 -0.572 0.000 2.594 555 G HA2 0.152 4.114 3.960 0.004 0.000 0.243 555 G HA3 0.152 4.114 3.960 0.004 0.000 0.243 555 G C 0.742 175.470 174.900 -0.288 0.000 1.229 555 G CA -0.435 44.338 45.100 -0.545 0.000 0.843 555 G HN 0.747 nan 8.290 nan 0.000 0.578 556 K N 0.531 120.820 120.400 -0.185 0.000 2.148 556 K HA -0.050 4.272 4.320 0.004 0.000 0.204 556 K C 1.851 178.419 176.600 -0.053 0.000 1.050 556 K CA 1.088 57.315 56.287 -0.100 0.000 0.942 556 K CB 0.146 32.622 32.500 -0.039 0.000 0.724 556 K HN 0.460 nan 8.250 nan 0.000 0.446 557 G N 0.307 109.091 108.800 -0.026 0.000 4.098 557 G HA2 0.399 4.362 3.960 0.004 0.000 0.300 557 G HA3 0.399 4.362 3.960 0.004 0.000 0.300 557 G C -0.502 174.393 174.900 -0.008 0.000 1.187 557 G CA -0.305 44.793 45.100 -0.004 0.000 0.964 557 G HN 0.173 nan 8.290 nan 0.000 0.559 558 A N 0.767 123.567 122.820 -0.033 0.000 2.306 558 A HA 0.756 5.078 4.320 0.004 0.000 0.314 558 A C 0.722 178.286 177.584 -0.034 0.000 1.164 558 A CA -0.292 51.727 52.037 -0.030 0.000 0.822 558 A CB 0.833 19.806 19.000 -0.044 0.000 1.130 558 A HN 0.727 nan 8.150 nan 0.000 0.496 559 S N 1.102 116.784 115.700 -0.029 0.000 2.632 559 S HA 0.250 4.723 4.470 0.004 0.000 0.267 559 S C 0.867 175.447 174.600 -0.034 0.000 1.276 559 S CA -0.082 58.099 58.200 -0.031 0.000 0.998 559 S CB 1.101 64.283 63.200 -0.030 0.000 0.953 559 S HN 0.764 nan 8.310 nan 0.000 0.547 560 Q N 0.829 120.609 119.800 -0.033 0.000 2.124 560 Q HA -0.131 4.212 4.340 0.004 0.000 0.202 560 Q C 1.547 177.527 176.000 -0.033 0.000 0.977 560 Q CA 2.015 57.798 55.803 -0.032 0.000 0.850 560 Q CB -0.634 28.087 28.738 -0.029 0.000 0.901 560 Q HN 0.871 nan 8.270 nan 0.000 0.429 561 E N 0.277 120.456 120.200 -0.036 0.000 2.153 561 E HA -0.177 4.176 4.350 0.004 0.000 0.194 561 E C 1.822 178.395 176.600 -0.044 0.000 0.988 561 E CA 1.431 57.806 56.400 -0.042 0.000 0.811 561 E CB -0.069 29.605 29.700 -0.045 0.000 0.746 561 E HN 0.522 nan 8.360 nan 0.000 0.466 562 E N 0.330 120.504 120.200 -0.042 0.000 2.152 562 E HA -0.168 4.184 4.350 0.004 0.000 0.192 562 E C 1.903 178.483 176.600 -0.033 0.000 0.983 562 E CA 0.697 57.071 56.400 -0.043 0.000 0.818 562 E CB 0.044 29.718 29.700 -0.043 0.000 0.758 562 E HN 0.275 nan 8.360 nan 0.000 0.467 563 E N 0.830 121.013 120.200 -0.029 0.000 2.106 563 E HA -0.168 4.184 4.350 0.004 0.000 0.192 563 E C 1.808 178.400 176.600 -0.013 0.000 0.984 563 E CA 0.887 57.275 56.400 -0.020 0.000 0.806 563 E CB 0.207 29.891 29.700 -0.027 0.000 0.750 563 E HN 0.041 nan 8.360 nan 0.000 0.458 564 K N -0.536 119.854 120.400 -0.018 0.000 2.057 564 K HA -0.111 4.211 4.320 0.004 0.000 0.207 564 K C 2.097 178.701 176.600 0.006 0.000 1.049 564 K CA 1.096 57.377 56.287 -0.009 0.000 0.931 564 K CB -0.242 32.244 32.500 -0.024 0.000 0.714 564 K HN 0.176 nan 8.250 nan 0.000 0.440 565 G N 1.040 109.829 108.800 -0.018 0.000 2.446 565 G HA2 -0.296 3.666 3.960 0.004 0.000 0.217 565 G HA3 -0.296 3.666 3.960 0.004 0.000 0.217 565 G C 1.589 176.503 174.900 0.023 0.000 1.168 565 G CA 1.065 46.157 45.100 -0.013 0.000 0.771 565 G HN 0.371 nan 8.290 nan 0.000 0.551 566 A N 1.183 124.003 122.820 0.001 0.000 1.873 566 A HA -0.152 4.170 4.320 0.004 0.000 0.218 566 A C 2.158 179.742 177.584 -0.001 0.000 1.193 566 A CA 2.182 54.220 52.037 0.003 0.000 0.629 566 A CB -0.640 18.372 19.000 0.021 0.000 0.826 566 A HN 0.464 nan 8.150 nan 0.000 0.447 567 E N -2.085 118.122 120.200 0.012 0.000 2.209 567 E HA -0.209 4.143 4.350 0.004 0.000 0.196 567 E C 1.774 178.376 176.600 0.003 0.000 0.993 567 E CA 1.398 57.800 56.400 0.002 0.000 0.819 567 E CB -0.276 29.428 29.700 0.007 0.000 0.745 567 E HN 0.816 nan 8.360 nan 0.000 0.477 568 Y N 0.815 121.062 120.300 -0.088 0.000 2.184 568 Y HA -0.210 4.343 4.550 0.004 0.000 0.290 568 Y C 2.078 177.897 175.900 -0.136 0.000 1.129 568 Y CA 1.217 59.256 58.100 -0.102 0.000 1.144 568 Y CB -0.113 38.286 38.460 -0.102 0.000 0.995 568 Y HN -0.136 nan 8.280 nan 0.000 0.513 569 V N 0.524 120.371 119.914 -0.113 0.000 2.332 569 V HA -0.307 3.816 4.120 0.004 0.000 0.248 569 V C 2.684 178.591 176.094 -0.311 0.000 1.055 569 V CA 1.688 63.812 62.300 -0.292 0.000 1.038 569 V CB -2.076 29.511 31.823 -0.394 0.000 0.651 569 V HN 0.496 nan 8.190 nan 0.000 0.450 570 A N 1.676 124.371 122.820 -0.208 0.000 1.903 570 A HA -0.285 4.037 4.320 0.004 0.000 0.219 570 A C 2.570 180.047 177.584 -0.178 0.000 1.191 570 A CA 3.099 55.042 52.037 -0.156 0.000 0.638 570 A CB -1.060 17.885 19.000 -0.093 0.000 0.823 570 A HN 0.791 nan 8.150 nan 0.000 0.451 571 S N -0.782 114.783 115.700 -0.225 0.000 2.406 571 S HA -0.060 4.412 4.470 0.004 0.000 0.228 571 S C 1.672 176.110 174.600 -0.271 0.000 1.020 571 S CA 1.252 59.312 58.200 -0.234 0.000 0.965 571 S CB -0.694 62.355 63.200 -0.252 0.000 0.798 571 S HN 0.270 nan 8.310 nan 0.000 0.488 572 V N 1.885 121.582 119.914 -0.361 0.000 2.453 572 V HA 0.039 4.161 4.120 0.004 0.000 0.247 572 V C 2.229 178.214 176.094 -0.182 0.000 1.048 572 V CA 1.340 63.461 62.300 -0.299 0.000 1.049 572 V CB -0.765 30.859 31.823 -0.332 0.000 0.672 572 V HN 0.469 nan 8.190 nan 0.000 0.457 573 L N -0.789 120.326 121.223 -0.179 0.000 2.554 573 L HA 0.117 4.460 4.340 0.004 0.000 0.226 573 L C 0.870 177.689 176.870 -0.086 0.000 1.137 573 L CA 0.254 55.028 54.840 -0.111 0.000 0.863 573 L CB -0.537 41.451 42.059 -0.118 0.000 0.985 573 L HN 0.266 nan 8.230 nan 0.000 0.451 574 K N -0.178 120.158 120.400 -0.107 0.000 3.419 574 K HA -0.223 4.099 4.320 0.004 0.000 0.272 574 K C -0.511 176.049 176.600 -0.066 0.000 0.973 574 K CA 0.227 56.463 56.287 -0.084 0.000 0.749 574 K CB -1.610 30.849 32.500 -0.068 0.000 1.403 574 K HN 0.350 nan 8.250 nan 0.000 0.456 575 C N 1.272 120.528 119.300 -0.073 0.000 2.345 575 C HA 0.384 4.846 4.460 0.004 0.000 0.323 575 C C 0.083 175.037 174.990 -0.061 0.000 1.276 575 C CA -1.017 57.967 59.018 -0.057 0.000 1.543 575 C CB 0.710 28.422 27.740 -0.046 0.000 2.211 575 C HN 0.503 nan 8.230 nan 0.000 0.493 576 K N 4.444 124.808 120.400 -0.061 0.000 2.250 576 K HA 0.346 4.668 4.320 0.004 0.000 0.285 576 K C 0.408 176.958 176.600 -0.084 0.000 1.097 576 K CA 0.135 56.382 56.287 -0.067 0.000 0.913 576 K CB 0.423 32.885 32.500 -0.063 0.000 1.179 576 K HN 0.882 nan 8.250 nan 0.000 0.462 577 T N 1.507 116.018 114.554 -0.072 0.000 2.902 577 T HA 0.428 4.781 4.350 0.004 0.000 0.283 577 T C -0.408 174.246 174.700 -0.076 0.000 1.009 577 T CA -1.030 61.026 62.100 -0.075 0.000 1.051 577 T CB 1.282 70.133 68.868 -0.029 0.000 0.999 577 T HN 0.398 nan 8.240 nan 0.000 0.474 578 L N 2.019 123.184 121.223 -0.097 0.000 2.322 578 L HA 0.567 4.909 4.340 0.004 0.000 0.281 578 L C 0.220 177.109 176.870 0.032 0.000 1.014 578 L CA -0.852 53.962 54.840 -0.043 0.000 0.815 578 L CB 1.529 43.549 42.059 -0.065 0.000 1.247 578 L HN 0.774 nan 8.230 nan 0.000 0.421 579 R N 6.109 126.619 120.500 0.016 0.000 2.202 579 R HA 0.538 4.880 4.340 0.004 0.000 0.334 579 R C -0.978 175.313 176.300 -0.016 0.000 1.036 579 R CA -0.444 55.658 56.100 0.004 0.000 0.878 579 R CB 0.312 30.600 30.300 -0.020 0.000 1.067 579 R HN 0.763 nan 8.270 nan 0.000 0.457 580 I N 0.149 120.688 120.570 -0.051 0.000 2.603 580 I HA 0.490 4.662 4.170 0.004 0.000 0.300 580 I C -0.808 175.155 176.117 -0.257 0.000 1.017 580 I CA -1.137 60.082 61.300 -0.135 0.000 1.098 580 I CB 2.150 40.031 38.000 -0.197 0.000 1.279 580 I HN 0.501 nan 8.210 nan 0.000 0.437 581 Q N 2.503 122.149 119.800 -0.257 0.000 2.257 581 Q HA 0.288 4.631 4.340 0.004 0.000 0.262 581 Q C -0.667 175.098 176.000 -0.392 0.000 0.997 581 Q CA -0.783 54.818 55.803 -0.337 0.000 0.873 581 Q CB 1.888 30.509 28.738 -0.195 0.000 1.312 581 Q HN 0.739 nan 8.270 nan 0.000 0.450 582 E N 0.909 120.776 120.200 -0.555 0.000 2.480 582 E HA 0.108 4.461 4.350 0.004 0.000 0.258 582 E C 0.377 176.969 176.600 -0.014 0.000 0.984 582 E CA 1.209 57.423 56.400 -0.310 0.000 0.930 582 E CB -0.080 29.398 29.700 -0.370 0.000 0.936 582 E HN 0.811 nan 8.360 nan 0.000 0.466 583 G N 4.493 113.398 108.800 0.176 0.000 2.258 583 G HA2 -0.271 3.692 3.960 0.004 0.000 0.233 583 G HA3 -0.271 3.692 3.960 0.004 0.000 0.233 583 G C 0.688 175.667 174.900 0.132 0.000 1.006 583 G CA 0.297 45.497 45.100 0.167 0.000 0.620 583 G HN 0.577 nan 8.290 nan 0.000 0.511 584 E N 1.197 121.436 120.200 0.065 0.000 2.585 584 E HA 0.401 4.753 4.350 0.004 0.000 0.206 584 E C 0.072 176.678 176.600 0.009 0.000 1.007 584 E CA -0.126 56.294 56.400 0.033 0.000 1.028 584 E CB 0.346 30.037 29.700 -0.016 0.000 1.087 584 E HN 0.650 nan 8.360 nan 0.000 0.455 585 E N 2.130 122.359 120.200 0.048 0.000 2.376 585 E HA 0.097 4.450 4.350 0.004 0.000 0.266 585 E C -1.952 174.639 176.600 -0.015 0.000 1.009 585 E CA -1.315 55.023 56.400 -0.104 0.000 0.902 585 E CB 0.135 29.696 29.700 -0.232 0.000 0.972 585 E HN 0.101 nan 8.360 nan 0.000 0.439 586 P HA 0.026 nan 4.420 nan 0.000 0.275 586 P C 0.088 177.408 177.300 0.033 0.000 1.266 586 P CA -0.234 62.869 63.100 0.006 0.000 0.793 586 P CB 0.873 32.578 31.700 0.009 0.000 1.074 587 E N -0.370 119.897 120.200 0.111 0.000 2.371 587 E HA -0.126 4.226 4.350 0.004 0.000 0.194 587 E C 1.760 178.432 176.600 0.119 0.000 1.012 587 E CA 0.831 57.346 56.400 0.191 0.000 0.860 587 E CB -0.271 29.530 29.700 0.169 0.000 0.811 587 E HN 0.547 nan 8.360 nan 0.000 0.502 588 E N -1.084 119.146 120.200 0.051 0.000 2.285 588 E HA -0.128 4.225 4.350 0.004 0.000 0.194 588 E C 1.522 178.068 176.600 -0.090 0.000 0.997 588 E CA 0.314 56.737 56.400 0.039 0.000 0.845 588 E CB -0.168 29.606 29.700 0.123 0.000 0.782 588 E HN 0.390 nan 8.360 nan 0.000 0.491 589 F N -0.336 119.311 119.950 -0.505 0.000 2.134 589 F HA -0.175 4.355 4.527 0.005 0.000 0.299 589 F C 1.329 176.796 175.800 -0.556 0.000 1.097 589 F CA 1.621 59.122 58.000 -0.832 0.000 1.264 589 F CB -0.136 38.162 39.000 -1.170 0.000 1.001 589 F HN 0.089 nan 8.300 nan 0.000 0.479 590 W N 0.391 121.533 121.300 -0.263 0.000 2.418 590 W HA -0.097 4.565 4.660 0.003 0.000 0.292 590 W C 2.104 178.468 176.519 -0.258 0.000 1.213 590 W CA 0.761 57.919 57.345 -0.310 0.000 1.283 590 W CB -0.733 28.649 29.460 -0.130 0.000 1.119 590 W HN -0.042 nan 8.180 nan 0.000 0.542 591 N N 0.022 118.744 118.700 0.038 0.000 2.166 591 N HA -0.152 4.590 4.740 0.004 0.000 0.186 591 N C 1.622 177.100 175.510 -0.055 0.000 1.019 591 N CA 1.897 54.950 53.050 0.005 0.000 0.856 591 N CB -0.514 37.990 38.487 0.028 0.000 0.993 591 N HN -0.089 nan 8.380 nan 0.000 0.426 592 S N -0.083 115.545 115.700 -0.121 0.000 2.461 592 S HA 0.117 4.589 4.470 0.004 0.000 0.228 592 S C 1.523 176.012 174.600 -0.186 0.000 1.005 592 S CA 0.459 58.587 58.200 -0.120 0.000 0.942 592 S CB 0.031 63.182 63.200 -0.080 0.000 0.776 592 S HN 0.266 nan 8.310 nan 0.000 0.514 593 L N 0.904 121.950 121.223 -0.296 0.000 2.591 593 L HA 0.241 4.583 4.340 0.004 0.000 0.228 593 L C 1.366 178.146 176.870 -0.149 0.000 1.133 593 L CA 0.176 54.847 54.840 -0.281 0.000 0.880 593 L CB -0.470 41.321 42.059 -0.447 0.000 1.033 593 L HN 0.454 nan 8.230 nan 0.000 0.450 594 G N 0.371 109.112 108.800 -0.099 0.000 2.212 594 G HA2 0.006 3.969 3.960 0.004 0.000 0.255 594 G HA3 0.006 3.969 3.960 0.004 0.000 0.255 594 G C 0.464 175.338 174.900 -0.044 0.000 1.062 594 G CA 0.039 45.105 45.100 -0.057 0.000 0.815 594 G HN 0.815 nan 8.290 nan 0.000 0.497 595 G N -1.262 107.524 108.800 -0.024 0.000 2.674 595 G HA2 0.266 4.228 3.960 0.004 0.000 0.686 595 G HA3 0.266 4.228 3.960 0.004 0.000 0.686 595 G C -0.319 174.549 174.900 -0.054 0.000 1.195 595 G CA 0.119 45.203 45.100 -0.028 0.000 0.776 595 G HN 1.082 nan 8.290 nan 0.000 0.654 596 K N 1.227 121.510 120.400 -0.194 0.000 2.315 596 K HA 0.348 4.671 4.320 0.004 0.000 0.291 596 K C 0.476 176.874 176.600 -0.336 0.000 1.074 596 K CA -0.020 55.937 56.287 -0.550 0.000 0.936 596 K CB 0.049 31.875 32.500 -1.124 0.000 1.049 596 K HN 0.462 nan 8.250 nan 0.000 0.471 597 K N 2.349 122.621 120.400 -0.214 0.000 2.139 597 K HA 0.215 4.538 4.320 0.004 0.000 0.243 597 K C -0.759 175.842 176.600 0.001 0.000 0.983 597 K CA -0.958 55.275 56.287 -0.091 0.000 0.890 597 K CB 0.922 33.393 32.500 -0.048 0.000 1.090 597 K HN 0.472 nan 8.250 nan 0.000 0.445 598 D N 1.702 122.115 120.400 0.021 0.000 2.390 598 D HA 0.104 4.747 4.640 0.004 0.000 0.249 598 D C -0.763 175.620 176.300 0.138 0.000 1.144 598 D CA 0.488 54.521 54.000 0.055 0.000 0.880 598 D CB 0.338 41.138 40.800 -0.001 0.000 1.182 598 D HN 0.347 nan 8.370 nan 0.000 0.451 599 Y N -0.967 119.309 120.300 -0.041 0.000 2.638 599 Y HA 0.382 4.934 4.550 0.004 0.000 0.339 599 Y C 0.021 175.913 175.900 -0.014 0.000 1.084 599 Y CA -1.437 56.637 58.100 -0.043 0.000 1.068 599 Y CB 0.696 39.109 38.460 -0.079 0.000 1.294 599 Y HN 0.002 nan 8.280 nan 0.000 0.480 600 Q N 1.617 121.402 119.800 -0.025 0.000 2.398 600 Q HA 0.096 4.438 4.340 0.004 0.000 0.329 600 Q C -0.970 174.899 176.000 -0.218 0.000 1.079 600 Q CA 1.211 56.930 55.803 -0.139 0.000 1.041 600 Q CB 0.463 29.075 28.738 -0.209 0.000 1.084 600 Q HN 0.847 nan 8.270 nan 0.000 0.386 601 T N 2.177 116.626 114.554 -0.174 0.000 3.176 601 T HA 0.361 4.713 4.350 0.004 0.000 0.337 601 T C -1.018 173.676 174.700 -0.009 0.000 0.957 601 T CA -0.660 61.362 62.100 -0.130 0.000 1.092 601 T CB 0.647 69.388 68.868 -0.213 0.000 1.018 601 T HN 0.545 nan 8.240 nan 0.000 0.473 602 S N 2.506 118.226 115.700 0.033 0.000 2.537 602 S HA 0.868 5.341 4.470 0.004 0.000 0.270 602 S C -3.027 171.662 174.600 0.147 0.000 1.142 602 S CA -1.247 57.035 58.200 0.136 0.000 0.870 602 S CB 1.052 64.412 63.200 0.267 0.000 1.112 602 S HN 0.362 nan 8.310 nan 0.000 0.466 614 P HA 0.414 nan 4.420 nan 0.000 0.275 614 P C -0.670 176.610 177.300 -0.033 0.000 1.227 614 P CA -0.175 62.795 63.100 -0.217 0.000 0.781 614 P CB 1.262 32.684 31.700 -0.463 0.000 0.906 615 R N 1.533 121.951 120.500 -0.137 0.000 2.575 615 R HA 0.594 4.937 4.340 0.004 0.000 0.293 615 R C -0.911 175.111 176.300 -0.464 0.000 0.983 615 R CA -1.021 54.933 56.100 -0.243 0.000 0.887 615 R CB 1.801 31.967 30.300 -0.223 0.000 1.184 615 R HN 0.341 nan 8.270 nan 0.000 0.445 616 L N 3.178 123.975 121.223 -0.709 0.000 2.322 616 L HA 0.519 4.862 4.340 0.004 0.000 0.281 616 L C -1.604 174.912 176.870 -0.589 0.000 1.014 616 L CA -0.462 53.981 54.840 -0.662 0.000 0.815 616 L CB 1.054 42.503 42.059 -1.015 0.000 1.247 616 L HN 0.494 nan 8.230 nan 0.000 0.421 617 Y N 2.317 122.564 120.300 -0.087 0.000 2.446 617 Y HA 0.694 5.246 4.550 0.004 0.000 0.345 617 Y C 0.640 176.544 175.900 0.008 0.000 0.984 617 Y CA -0.884 57.200 58.100 -0.027 0.000 1.058 617 Y CB 2.214 40.675 38.460 0.001 0.000 1.220 617 Y HN 0.670 nan 8.280 nan 0.000 0.455 618 G N 1.315 110.203 108.800 0.147 0.000 2.347 618 G HA2 0.469 4.432 3.960 0.004 0.000 0.314 618 G HA3 0.469 4.432 3.960 0.004 0.000 0.314 618 G C -1.232 173.697 174.900 0.049 0.000 1.126 618 G CA -0.442 44.717 45.100 0.100 0.000 0.929 618 G HN 0.764 nan 8.290 nan 0.000 0.441 619 C N 2.119 121.457 119.300 0.063 0.000 2.264 619 C HA 0.810 5.272 4.460 0.004 0.000 0.324 619 C C 0.639 175.622 174.990 -0.013 0.000 1.267 619 C CA -0.801 58.176 59.018 -0.068 0.000 1.618 619 C CB -0.137 27.693 27.740 0.150 0.000 2.278 619 C HN 0.716 nan 8.230 nan 0.000 0.499 620 S N 1.564 117.151 115.700 -0.188 0.000 2.618 620 S HA 0.590 5.062 4.470 0.004 0.000 0.277 620 S C -0.192 174.408 174.600 0.002 0.000 1.138 620 S CA -0.631 57.563 58.200 -0.010 0.000 0.844 620 S CB 1.059 64.257 63.200 -0.002 0.000 1.127 620 S HN 0.921 nan 8.310 nan 0.000 0.474 621 N N 0.738 119.517 118.700 0.131 0.000 2.305 621 N HA 0.188 4.930 4.740 0.004 0.000 0.248 621 N C 0.822 176.381 175.510 0.082 0.000 1.290 621 N CA -0.487 52.650 53.050 0.145 0.000 0.873 621 N CB 0.161 38.797 38.487 0.249 0.000 1.261 621 N HN 0.587 nan 8.380 nan 0.000 0.504 622 K N 0.174 120.606 120.400 0.053 0.000 2.211 622 K HA -0.068 4.254 4.320 0.004 0.000 0.203 622 K C 1.243 177.862 176.600 0.032 0.000 1.050 622 K CA 1.698 58.009 56.287 0.040 0.000 0.945 622 K CB -0.329 32.191 32.500 0.033 0.000 0.732 622 K HN 0.184 nan 8.250 nan 0.000 0.451 623 T N -3.144 111.426 114.554 0.026 0.000 3.194 623 T HA 0.349 4.701 4.350 0.004 0.000 0.251 623 T C 1.352 176.069 174.700 0.029 0.000 1.132 623 T CA 0.082 62.195 62.100 0.022 0.000 1.028 623 T CB 0.205 69.080 68.868 0.012 0.000 0.976 623 T HN 0.549 nan 8.240 nan 0.000 0.535 624 G N 1.736 110.560 108.800 0.040 0.000 3.922 624 G HA2 -0.222 3.741 3.960 0.004 0.000 0.208 624 G HA3 -0.222 3.741 3.960 0.004 0.000 0.208 624 G C 0.190 175.129 174.900 0.064 0.000 1.491 624 G CA -0.510 44.617 45.100 0.045 0.000 1.017 624 G HN 0.569 nan 8.290 nan 0.000 0.603 625 R N 0.591 121.127 120.500 0.061 0.000 2.641 625 R HA 0.501 4.843 4.340 0.004 0.000 0.269 625 R C -0.415 175.960 176.300 0.125 0.000 1.074 625 R CA -0.834 55.318 56.100 0.088 0.000 1.133 625 R CB 0.085 30.422 30.300 0.061 0.000 1.029 625 R HN 0.356 nan 8.270 nan 0.000 0.488 626 F N 3.509 123.468 119.950 0.015 0.000 2.413 626 F HA 0.223 4.752 4.527 0.003 0.000 0.359 626 F C -0.142 175.672 175.800 0.023 0.000 1.122 626 F CA -0.598 57.414 58.000 0.019 0.000 1.160 626 F CB 0.503 39.511 39.000 0.014 0.000 1.146 626 F HN 0.140 nan 8.300 nan 0.000 0.514 627 V N 6.106 125.715 119.914 -0.509 0.000 2.495 627 V HA 0.582 4.705 4.120 0.004 0.000 0.298 627 V C -0.442 175.331 176.094 -0.536 0.000 1.031 627 V CA -0.929 61.130 62.300 -0.402 0.000 0.871 627 V CB 1.499 33.226 31.823 -0.160 0.000 0.988 627 V HN 0.659 nan 8.190 nan 0.000 0.432 628 I N 5.033 125.377 120.570 -0.376 0.000 2.321 628 I HA 0.569 4.741 4.170 0.004 0.000 0.291 628 I C 0.121 176.222 176.117 -0.028 0.000 0.998 628 I CA -0.175 61.002 61.300 -0.205 0.000 1.227 628 I CB 1.444 39.366 38.000 -0.129 0.000 1.368 628 I HN 0.983 nan 8.210 nan 0.000 0.466 629 E N 5.495 125.722 120.200 0.046 0.000 2.293 629 E HA 0.427 4.780 4.350 0.004 0.000 0.270 629 E C -1.121 175.579 176.600 0.167 0.000 0.879 629 E CA -0.944 55.519 56.400 0.104 0.000 0.756 629 E CB 2.132 31.854 29.700 0.036 0.000 1.208 629 E HN 0.494 nan 8.360 nan 0.000 0.428 630 E N 3.029 123.315 120.200 0.145 0.000 2.354 630 E HA 0.123 4.475 4.350 0.004 0.000 0.269 630 E C -0.218 176.322 176.600 -0.100 0.000 1.036 630 E CA -0.730 55.611 56.400 -0.098 0.000 0.876 630 E CB 0.721 30.318 29.700 -0.172 0.000 1.009 630 E HN 0.445 nan 8.360 nan 0.000 0.416 631 I N 6.597 127.066 120.570 -0.168 0.000 2.452 631 I HA 0.146 4.319 4.170 0.004 0.000 0.287 631 I C -1.893 174.199 176.117 -0.042 0.000 1.079 631 I CA -2.220 59.038 61.300 -0.070 0.000 1.387 631 I CB 0.025 37.992 38.000 -0.055 0.000 1.404 631 I HN 0.387 nan 8.210 nan 0.000 0.522 632 P HA 0.433 nan 4.420 nan 0.000 0.282 632 P C 0.321 177.638 177.300 0.030 0.000 1.249 632 P CA 0.249 63.352 63.100 0.005 0.000 0.806 632 P CB 1.448 33.153 31.700 0.007 0.000 0.984 633 G N 2.334 111.145 108.800 0.018 0.000 2.525 633 G HA2 -0.161 3.802 3.960 0.004 0.000 0.248 633 G HA3 -0.161 3.802 3.960 0.004 0.000 0.248 633 G C -0.654 174.248 174.900 0.004 0.000 1.238 633 G CA -0.489 44.615 45.100 0.006 0.000 0.926 633 G HN 0.699 nan 8.290 nan 0.000 0.574 634 E N 0.738 120.913 120.200 -0.042 0.000 2.360 634 E HA 0.467 4.820 4.350 0.004 0.000 0.269 634 E C -0.030 176.542 176.600 -0.048 0.000 1.022 634 E CA 0.281 56.599 56.400 -0.137 0.000 0.887 634 E CB 0.733 30.352 29.700 -0.134 0.000 0.990 634 E HN 0.673 nan 8.360 nan 0.000 0.426 635 F N -0.697 119.228 119.950 -0.042 0.000 2.523 635 F HA 0.722 5.252 4.527 0.004 0.000 0.329 635 F C 0.028 175.883 175.800 0.092 0.000 1.061 635 F CA -0.888 57.114 58.000 0.003 0.000 0.967 635 F CB 1.403 40.386 39.000 -0.029 0.000 1.218 635 F HN 0.366 nan 8.300 nan 0.000 0.480 636 T N -2.001 112.826 114.554 0.454 0.000 2.716 636 T HA 0.254 4.607 4.350 0.004 0.000 0.286 636 T C 0.548 175.524 174.700 0.460 0.000 1.052 636 T CA -0.653 61.744 62.100 0.494 0.000 1.024 636 T CB 1.610 70.591 68.868 0.189 0.000 1.349 636 T HN 0.831 nan 8.240 nan 0.000 0.525 637 Q N -0.016 119.865 119.800 0.136 0.000 2.112 637 Q HA -0.215 4.127 4.340 0.004 0.000 0.206 637 Q C 0.943 176.870 176.000 -0.121 0.000 0.987 637 Q CA 2.269 57.900 55.803 -0.287 0.000 0.858 637 Q CB -0.331 28.051 28.738 -0.592 0.000 0.905 637 Q HN 0.640 nan 8.270 nan 0.000 0.420 638 D N 0.203 120.575 120.400 -0.045 0.000 2.371 638 D HA -0.089 4.553 4.640 0.004 0.000 0.221 638 D C 0.749 177.090 176.300 0.068 0.000 0.986 638 D CA 0.569 54.584 54.000 0.026 0.000 0.899 638 D CB -0.072 40.715 40.800 -0.022 0.000 0.902 638 D HN 0.276 nan 8.370 nan 0.000 0.530 639 D N -0.084 120.366 120.400 0.083 0.000 2.317 639 D HA -0.008 4.634 4.640 0.004 0.000 0.211 639 D C 0.580 176.896 176.300 0.027 0.000 0.966 639 D CA 0.147 54.199 54.000 0.086 0.000 0.876 639 D CB 0.284 41.178 40.800 0.156 0.000 0.927 639 D HN 0.257 nan 8.370 nan 0.000 0.519 640 L N 1.624 122.806 121.223 -0.068 0.000 2.515 640 L HA 0.168 4.511 4.340 0.004 0.000 0.281 640 L C 0.584 177.385 176.870 -0.115 0.000 1.131 640 L CA -0.578 54.068 54.840 -0.323 0.000 0.905 640 L CB 0.427 41.891 42.059 -0.992 0.000 1.246 640 L HN -0.149 nan 8.230 nan 0.000 0.463 641 A N 3.165 126.019 122.820 0.056 0.000 2.473 641 A HA 0.022 4.345 4.320 0.004 0.000 0.282 641 A C 1.379 179.099 177.584 0.228 0.000 1.163 641 A CA -0.215 51.899 52.037 0.130 0.000 0.827 641 A CB -0.049 19.023 19.000 0.121 0.000 1.098 641 A HN 0.906 nan 8.150 nan 0.000 0.515 642 E N 2.040 122.301 120.200 0.101 0.000 2.171 642 E HA -0.241 4.111 4.350 0.004 0.000 0.197 642 E C 0.761 177.355 176.600 -0.010 0.000 0.997 642 E CA 1.707 58.099 56.400 -0.013 0.000 0.810 642 E CB 0.158 29.759 29.700 -0.166 0.000 0.738 642 E HN 0.876 nan 8.360 nan 0.000 0.467 643 D N -0.631 119.788 120.400 0.033 0.000 2.368 643 D HA 0.049 4.691 4.640 0.004 0.000 0.218 643 D C -0.061 176.267 176.300 0.047 0.000 1.112 643 D CA -0.023 53.988 54.000 0.018 0.000 0.834 643 D CB 0.213 41.024 40.800 0.019 0.000 0.953 643 D HN -0.011 nan 8.370 nan 0.000 0.505 644 D N -0.581 119.877 120.400 0.096 0.000 2.837 644 D HA 0.364 5.007 4.640 0.004 0.000 0.294 644 D C -0.652 175.750 176.300 0.170 0.000 1.158 644 D CA -0.658 53.416 54.000 0.123 0.000 1.073 644 D CB 2.154 43.029 40.800 0.125 0.000 1.419 644 D HN -0.223 nan 8.370 nan 0.000 0.584 645 V N 1.389 121.423 119.914 0.200 0.000 2.513 645 V HA 0.453 4.575 4.120 0.004 0.000 0.299 645 V C -0.324 175.950 176.094 0.300 0.000 1.035 645 V CA -0.608 61.837 62.300 0.241 0.000 0.889 645 V CB 1.623 33.566 31.823 0.201 0.000 0.988 645 V HN 0.365 nan 8.190 nan 0.000 0.440 646 M N 5.334 125.179 119.600 0.408 0.000 2.294 646 M HA 0.533 5.016 4.480 0.004 0.000 0.335 646 M C -0.849 175.655 176.300 0.339 0.000 1.079 646 M CA -0.502 55.010 55.300 0.354 0.000 0.982 646 M CB 1.687 34.493 32.600 0.344 0.000 1.651 646 M HN 0.395 nan 8.290 nan 0.000 0.437 647 L N 4.207 125.607 121.223 0.294 0.000 2.272 647 L HA 0.455 4.797 4.340 0.004 0.000 0.289 647 L C -1.029 176.021 176.870 0.300 0.000 1.032 647 L CA -0.824 54.195 54.840 0.298 0.000 0.810 647 L CB 1.391 43.603 42.059 0.255 0.000 1.205 647 L HN 0.514 nan 8.230 nan 0.000 0.422 648 L N 4.471 125.885 121.223 0.318 0.000 2.295 648 L HA 0.340 4.682 4.340 0.004 0.000 0.281 648 L C -0.449 176.539 176.870 0.197 0.000 1.018 648 L CA -0.262 54.706 54.840 0.214 0.000 0.841 648 L CB 1.192 43.450 42.059 0.332 0.000 1.218 648 L HN 0.395 nan 8.230 nan 0.000 0.424 649 D N 4.095 124.557 120.400 0.102 0.000 2.402 649 D HA 0.319 4.962 4.640 0.004 0.000 0.235 649 D C 0.673 176.936 176.300 -0.062 0.000 1.226 649 D CA 0.274 54.303 54.000 0.049 0.000 0.918 649 D CB 1.326 42.160 40.800 0.055 0.000 1.043 649 D HN 0.618 nan 8.370 nan 0.000 0.506 650 A N 5.420 128.193 122.820 -0.078 0.000 2.370 650 A HA 0.148 4.470 4.320 0.004 0.000 0.238 650 A C 1.450 179.047 177.584 0.021 0.000 1.289 650 A CA -0.089 51.772 52.037 -0.294 0.000 0.885 650 A CB -1.116 17.747 19.000 -0.229 0.000 0.961 650 A HN 0.902 nan 8.150 nan 0.000 0.499 651 W N 0.379 121.601 121.300 -0.129 0.000 0.513 651 W HA -0.506 4.157 4.660 0.004 0.000 0.215 651 W C 1.255 177.767 176.519 -0.012 0.000 0.928 651 W CA 2.533 59.841 57.345 -0.062 0.000 0.473 651 W CB -1.402 28.031 29.460 -0.046 0.000 1.889 651 W HN 0.616 nan 8.180 nan 0.000 0.736 652 E N 2.043 122.185 120.200 -0.096 0.000 2.418 652 E HA 0.003 4.355 4.350 0.004 0.000 0.197 652 E C 0.881 177.398 176.600 -0.138 0.000 1.026 652 E CA 1.273 57.568 56.400 -0.175 0.000 0.862 652 E CB 0.101 29.839 29.700 0.063 0.000 0.799 652 E HN 0.327 nan 8.360 nan 0.000 0.518 653 Q N 0.083 119.821 119.800 -0.104 0.000 2.438 653 Q HA 0.443 4.786 4.340 0.004 0.000 0.272 653 Q C -1.939 173.949 176.000 -0.186 0.000 0.994 653 Q CA -0.477 55.217 55.803 -0.182 0.000 0.887 653 Q CB 1.900 30.519 28.738 -0.197 0.000 1.432 653 Q HN 0.202 nan 8.270 nan 0.000 0.392 654 I N 3.298 123.720 120.570 -0.247 0.000 2.389 654 I HA 0.409 4.581 4.170 0.004 0.000 0.288 654 I C -1.006 174.997 176.117 -0.190 0.000 0.999 654 I CA -0.581 60.648 61.300 -0.118 0.000 1.129 654 I CB 0.936 38.916 38.000 -0.034 0.000 1.288 654 I HN 0.470 nan 8.210 nan 0.000 0.444 655 F N 6.396 126.428 119.950 0.137 0.000 2.421 655 F HA 0.511 5.040 4.527 0.004 0.000 0.337 655 F C 0.245 176.122 175.800 0.128 0.000 1.105 655 F CA -0.503 57.581 58.000 0.140 0.000 1.049 655 F CB 1.344 40.497 39.000 0.255 0.000 1.139 655 F HN 0.208 nan 8.300 nan 0.000 0.479 656 I N 2.956 123.678 120.570 0.253 0.000 2.359 656 I HA 0.124 4.296 4.170 0.004 0.000 0.284 656 I C -1.207 175.017 176.117 0.179 0.000 1.018 656 I CA -0.472 60.950 61.300 0.203 0.000 1.173 656 I CB 0.786 38.855 38.000 0.115 0.000 1.326 656 I HN 0.627 nan 8.210 nan 0.000 0.462 657 W N 8.848 130.160 121.300 0.019 0.000 2.332 657 W HA 0.569 5.231 4.660 0.004 0.000 0.306 657 W C -0.820 175.698 176.519 -0.001 0.000 1.149 657 W CA -0.465 56.846 57.345 -0.057 0.000 1.271 657 W CB 0.697 30.141 29.460 -0.028 0.000 1.243 657 W HN 0.287 nan 8.180 nan 0.000 0.459 658 I N 7.507 127.784 120.570 -0.488 0.000 2.304 658 I HA 0.313 4.485 4.170 0.004 0.000 0.291 658 I C 1.211 176.783 176.117 -0.908 0.000 1.018 658 I CA -0.594 60.425 61.300 -0.468 0.000 1.260 658 I CB 0.547 38.375 38.000 -0.287 0.000 1.390 658 I HN 0.575 nan 8.210 nan 0.000 0.475 659 G N 4.371 112.747 108.800 -0.707 0.000 2.527 659 G HA2 0.110 4.072 3.960 0.004 0.000 0.248 659 G HA3 0.110 4.072 3.960 0.004 0.000 0.248 659 G C 0.881 175.544 174.900 -0.394 0.000 1.231 659 G CA -0.592 44.111 45.100 -0.661 0.000 0.838 659 G HN 0.877 nan 8.290 nan 0.000 0.570 660 K N -0.529 119.664 120.400 -0.346 0.000 2.442 660 K HA -0.019 4.303 4.320 0.004 0.000 0.198 660 K C 0.133 176.652 176.600 -0.135 0.000 1.044 660 K CA 1.502 57.660 56.287 -0.215 0.000 0.948 660 K CB 0.386 32.781 32.500 -0.174 0.000 0.762 660 K HN 0.291 nan 8.250 nan 0.000 0.472 661 D N 0.584 120.914 120.400 -0.116 0.000 2.571 661 D HA 0.190 4.832 4.640 0.004 0.000 0.239 661 D C -0.504 175.771 176.300 -0.040 0.000 1.267 661 D CA -0.125 53.837 54.000 -0.063 0.000 0.823 661 D CB 0.964 41.739 40.800 -0.042 0.000 1.056 661 D HN 0.342 nan 8.370 nan 0.000 0.494 662 A N 0.669 123.457 122.820 -0.054 0.000 2.322 662 A HA 0.361 4.684 4.320 0.004 0.000 0.269 662 A C 0.543 178.118 177.584 -0.015 0.000 1.094 662 A CA -0.382 51.644 52.037 -0.018 0.000 0.807 662 A CB 0.434 19.420 19.000 -0.022 0.000 1.047 662 A HN -0.007 nan 8.150 nan 0.000 0.487 663 N N 0.740 119.447 118.700 0.011 0.000 2.381 663 N HA 0.071 4.813 4.740 0.004 0.000 0.241 663 N C 0.949 176.450 175.510 -0.014 0.000 1.279 663 N CA -0.167 52.885 53.050 0.004 0.000 0.896 663 N CB 0.511 39.012 38.487 0.023 0.000 1.118 663 N HN 0.675 nan 8.380 nan 0.000 0.438 664 E N 0.308 120.492 120.200 -0.027 0.000 2.152 664 E HA -0.114 4.239 4.350 0.004 0.000 0.192 664 E C 1.764 178.331 176.600 -0.055 0.000 0.983 664 E CA 0.721 57.096 56.400 -0.041 0.000 0.818 664 E CB -0.170 29.505 29.700 -0.041 0.000 0.758 664 E HN 0.562 nan 8.360 nan 0.000 0.467 665 V N -0.928 118.953 119.914 -0.054 0.000 2.453 665 V HA -0.164 3.958 4.120 0.004 0.000 0.247 665 V C 1.881 177.885 176.094 -0.150 0.000 1.048 665 V CA 1.583 63.824 62.300 -0.099 0.000 1.049 665 V CB -0.478 31.298 31.823 -0.079 0.000 0.672 665 V HN 0.054 nan 8.190 nan 0.000 0.457 666 E N 0.638 120.816 120.200 -0.037 0.000 2.085 666 E HA -0.223 4.130 4.350 0.004 0.000 0.194 666 E C 2.287 178.902 176.600 0.025 0.000 0.994 666 E CA 1.870 58.315 56.400 0.074 0.000 0.801 666 E CB -0.195 29.606 29.700 0.168 0.000 0.743 666 E HN 0.675 nan 8.360 nan 0.000 0.453 667 K N 0.577 120.970 120.400 -0.012 0.000 2.026 667 K HA -0.158 4.165 4.320 0.004 0.000 0.208 667 K C 2.079 178.643 176.600 -0.060 0.000 1.048 667 K CA 1.185 57.459 56.287 -0.021 0.000 0.929 667 K CB -0.035 32.441 32.500 -0.041 0.000 0.713 667 K HN -0.142 nan 8.250 nan 0.000 0.439 668 K N 0.724 121.058 120.400 -0.110 0.000 2.228 668 K HA -0.019 4.303 4.320 0.004 0.000 0.202 668 K C 1.826 178.307 176.600 -0.198 0.000 1.051 668 K CA 0.915 57.125 56.287 -0.128 0.000 0.960 668 K CB 0.193 32.623 32.500 -0.116 0.000 0.743 668 K HN 0.065 nan 8.250 nan 0.000 0.458 669 E N -0.317 119.658 120.200 -0.374 0.000 2.230 669 E HA -0.031 4.321 4.350 0.004 0.000 0.192 669 E C 1.830 178.202 176.600 -0.380 0.000 0.987 669 E CA 1.019 57.050 56.400 -0.615 0.000 0.841 669 E CB 0.077 28.945 29.700 -1.388 0.000 0.783 669 E HN 0.322 nan 8.360 nan 0.000 0.481 670 S N 0.748 116.378 115.700 -0.116 0.000 2.395 670 S HA -0.026 4.446 4.470 0.004 0.000 0.225 670 S C 2.154 176.803 174.600 0.082 0.000 1.027 670 S CA 0.336 58.660 58.200 0.205 0.000 0.965 670 S CB -0.464 62.914 63.200 0.296 0.000 0.812 670 S HN 0.161 nan 8.310 nan 0.000 0.482 671 L N 0.752 121.982 121.223 0.010 0.000 2.046 671 L HA -0.094 4.248 4.340 0.004 0.000 0.208 671 L C 2.610 179.470 176.870 -0.017 0.000 1.077 671 L CA 1.593 56.431 54.840 -0.004 0.000 0.747 671 L CB -0.262 41.778 42.059 -0.031 0.000 0.896 671 L HN 0.231 nan 8.230 nan 0.000 0.432 672 K N -0.512 119.859 120.400 -0.049 0.000 2.002 672 K HA -0.098 4.225 4.320 0.004 0.000 0.209 672 K C 1.807 178.397 176.600 -0.015 0.000 1.048 672 K CA 1.740 57.998 56.287 -0.048 0.000 0.930 672 K CB -0.148 32.301 32.500 -0.084 0.000 0.714 672 K HN 0.178 nan 8.250 nan 0.000 0.438 673 S N -0.022 115.690 115.700 0.020 0.000 2.660 673 S HA 0.052 4.524 4.470 0.004 0.000 0.228 673 S C 1.276 175.911 174.600 0.058 0.000 0.966 673 S CA 0.558 58.791 58.200 0.054 0.000 0.940 673 S CB 0.219 63.512 63.200 0.155 0.000 0.773 673 S HN 0.388 nan 8.310 nan 0.000 0.535 674 A N 1.447 124.302 122.820 0.058 0.000 2.108 674 A HA 0.237 4.559 4.320 0.004 0.000 0.206 674 A C 1.534 179.159 177.584 0.068 0.000 1.212 674 A CA 0.017 52.109 52.037 0.092 0.000 0.843 674 A CB 0.027 19.073 19.000 0.077 0.000 0.902 674 A HN 0.289 nan 8.150 nan 0.000 0.477 675 K N 0.089 120.498 120.400 0.016 0.000 2.668 675 K HA 0.153 4.475 4.320 0.004 0.000 0.204 675 K C 0.956 177.534 176.600 -0.037 0.000 1.016 675 K CA 0.191 56.473 56.287 -0.009 0.000 1.131 675 K CB -0.236 32.250 32.500 -0.022 0.000 0.891 675 K HN 0.551 nan 8.250 nan 0.000 0.499 676 M N -0.791 118.769 119.600 -0.066 0.000 2.398 676 M HA -0.005 4.477 4.480 0.004 0.000 0.261 676 M C 0.204 176.395 176.300 -0.182 0.000 1.125 676 M CA 0.908 56.100 55.300 -0.179 0.000 1.183 676 M CB -0.006 32.388 32.600 -0.344 0.000 1.322 676 M HN 0.022 nan 8.290 nan 0.000 0.467 677 Y N 2.526 122.814 120.300 -0.019 0.000 2.518 677 Y HA 0.269 4.822 4.550 0.004 0.000 0.337 677 Y C -0.046 175.835 175.900 -0.033 0.000 1.261 677 Y CA 0.243 58.339 58.100 -0.007 0.000 1.856 677 Y CB -1.003 37.463 38.460 0.010 0.000 1.798 677 Y HN 0.122 nan 8.280 nan 0.000 0.440 690 P HA 0.464 nan 4.420 nan 0.000 0.268 690 P C -0.659 176.551 177.300 -0.150 0.000 1.208 690 P CA -0.583 62.443 63.100 -0.123 0.000 0.777 690 P CB 0.647 32.270 31.700 -0.127 0.000 0.875 691 I N 1.203 121.694 120.570 -0.131 0.000 2.542 691 I HA 0.250 4.423 4.170 0.004 0.000 0.278 691 I C -1.391 174.656 176.117 -0.117 0.000 1.069 691 I CA -0.816 60.408 61.300 -0.127 0.000 1.100 691 I CB 0.912 38.871 38.000 -0.067 0.000 1.204 691 I HN -0.082 nan 8.210 nan 0.000 0.470 692 V N 7.605 127.408 119.914 -0.185 0.000 2.439 692 V HA 0.431 4.553 4.120 0.004 0.000 0.282 692 V C 0.373 176.471 176.094 0.007 0.000 1.039 692 V CA -0.433 61.806 62.300 -0.101 0.000 0.913 692 V CB 1.550 33.293 31.823 -0.134 0.000 0.983 692 V HN 0.529 nan 8.190 nan 0.000 0.460 693 I N 5.313 125.893 120.570 0.016 0.000 2.331 693 I HA 0.416 4.588 4.170 0.004 0.000 0.292 693 I C -0.644 175.481 176.117 0.012 0.000 0.998 693 I CA -0.248 61.062 61.300 0.018 0.000 1.267 693 I CB 1.459 39.450 38.000 -0.015 0.000 1.386 693 I HN 0.433 nan 8.210 nan 0.000 0.476 694 I N 7.417 127.979 120.570 -0.014 0.000 2.466 694 I HA 0.316 4.488 4.170 0.004 0.000 0.289 694 I C -0.185 175.803 176.117 -0.216 0.000 1.026 694 I CA -0.623 60.635 61.300 -0.070 0.000 1.078 694 I CB 1.408 39.350 38.000 -0.097 0.000 1.249 694 I HN 0.312 nan 8.210 nan 0.000 0.429 695 K N 4.946 125.238 120.400 -0.180 0.000 2.144 695 K HA 0.277 4.600 4.320 0.004 0.000 0.270 695 K C -0.232 176.204 176.600 -0.275 0.000 1.005 695 K CA -0.525 55.605 56.287 -0.260 0.000 0.932 695 K CB 1.057 33.466 32.500 -0.151 0.000 1.021 695 K HN 0.614 nan 8.250 nan 0.000 0.462 696 Q N 0.124 119.623 119.800 -0.503 0.000 2.300 696 Q HA 0.115 4.457 4.340 0.004 0.000 0.280 696 Q C 0.562 176.613 176.000 0.086 0.000 1.033 696 Q CA 1.311 56.913 55.803 -0.334 0.000 0.903 696 Q CB 0.160 28.526 28.738 -0.621 0.000 1.195 696 Q HN 0.842 nan 8.270 nan 0.000 0.386 697 G N 3.352 112.386 108.800 0.390 0.000 2.179 697 G HA2 -0.297 3.666 3.960 0.004 0.000 0.260 697 G HA3 -0.297 3.666 3.960 0.004 0.000 0.260 697 G C 0.219 175.246 174.900 0.212 0.000 0.977 697 G CA 0.568 45.898 45.100 0.384 0.000 0.641 697 G HN 0.881 nan 8.290 nan 0.000 0.533 698 H N 0.021 119.222 119.070 0.218 0.000 2.916 698 H HA 0.350 4.908 4.556 0.003 0.000 0.262 698 H C 0.449 175.868 175.328 0.150 0.000 1.178 698 H CA -0.141 55.996 56.048 0.147 0.000 1.090 698 H CB 0.550 30.352 29.762 0.067 0.000 1.657 698 H HN 0.458 nan 8.280 nan 0.000 0.601 699 E N 2.939 123.327 120.200 0.313 0.000 2.529 699 E HA 0.006 4.358 4.350 0.004 0.000 0.259 699 E C -2.158 174.523 176.600 0.135 0.000 0.966 699 E CA -0.925 55.614 56.400 0.232 0.000 0.937 699 E CB 0.223 30.135 29.700 0.354 0.000 0.923 699 E HN 0.306 nan 8.360 nan 0.000 0.468 700 P HA 0.076 nan 4.420 nan 0.000 0.274 700 P C -2.217 175.115 177.300 0.054 0.000 1.231 700 P CA -1.612 61.558 63.100 0.117 0.000 0.790 700 P CB 0.726 32.538 31.700 0.187 0.000 0.951 701 P HA -0.148 nan 4.420 nan 0.000 0.218 701 P C 1.687 178.985 177.300 -0.003 0.000 1.148 701 P CA 1.725 64.816 63.100 -0.016 0.000 0.822 701 P CB -0.305 31.407 31.700 0.022 0.000 0.784 702 T N -2.396 112.212 114.554 0.090 0.000 2.881 702 T HA -0.153 4.200 4.350 0.004 0.000 0.270 702 T C 1.397 176.215 174.700 0.197 0.000 1.068 702 T CA 0.861 63.064 62.100 0.171 0.000 1.131 702 T CB -0.683 68.377 68.868 0.321 0.000 0.871 702 T HN -0.028 nan 8.240 nan 0.000 0.479 703 F N 0.680 120.517 119.950 -0.189 0.000 2.262 703 F HA 0.207 4.736 4.527 0.004 0.000 0.292 703 F C 2.472 178.216 175.800 -0.094 0.000 1.081 703 F CA 1.088 58.797 58.000 -0.485 0.000 1.355 703 F CB -0.604 37.827 39.000 -0.948 0.000 1.069 703 F HN 0.002 nan 8.300 nan 0.000 0.506 704 T N 0.130 114.484 114.554 -0.333 0.000 2.849 704 T HA -0.100 4.253 4.350 0.004 0.000 0.270 704 T C 2.057 176.640 174.700 -0.194 0.000 1.066 704 T CA 1.357 63.093 62.100 -0.608 0.000 1.130 704 T CB -0.973 67.377 68.868 -0.862 0.000 0.864 704 T HN 0.478 nan 8.240 nan 0.000 0.481 705 G N -0.379 108.307 108.800 -0.190 0.000 2.448 705 G HA2 -0.174 3.788 3.960 0.004 0.000 0.219 705 G HA3 -0.174 3.788 3.960 0.004 0.000 0.219 705 G C 1.001 175.755 174.900 -0.244 0.000 1.127 705 G CA 0.166 45.142 45.100 -0.207 0.000 0.766 705 G HN 0.610 nan 8.290 nan 0.000 0.552 706 W N -0.436 120.806 121.300 -0.096 0.000 3.077 706 W HA 0.412 5.074 4.660 0.003 0.000 0.245 706 W C -0.130 176.141 176.519 -0.414 0.000 1.316 706 W CA -0.895 56.316 57.345 -0.225 0.000 1.537 706 W CB -0.075 29.228 29.460 -0.262 0.000 1.131 706 W HN -0.094 nan 8.180 nan 0.000 0.695 707 F N 0.779 120.789 119.950 0.101 0.000 2.444 707 F HA 0.297 4.827 4.527 0.005 0.000 0.342 707 F C 0.112 175.960 175.800 0.081 0.000 1.121 707 F CA -1.424 56.649 58.000 0.122 0.000 0.997 707 F CB 0.884 40.062 39.000 0.297 0.000 1.130 707 F HN -0.447 nan 8.300 nan 0.000 0.454 708 L N 4.283 125.606 121.223 0.167 0.000 2.462 708 L HA 0.554 4.896 4.340 0.004 0.000 0.283 708 L C 0.287 177.238 176.870 0.135 0.000 1.166 708 L CA -0.001 54.893 54.840 0.090 0.000 0.964 708 L CB -0.762 41.296 42.059 -0.002 0.000 1.294 708 L HN 0.739 nan 8.230 nan 0.000 0.449 709 G N 3.959 112.861 108.800 0.170 0.000 3.439 709 G HA2 -0.223 3.740 3.960 0.004 0.000 0.684 709 G HA3 -0.223 3.740 3.960 0.004 0.000 0.684 709 G C -1.085 173.944 174.900 0.214 0.000 1.005 709 G CA -0.261 44.927 45.100 0.147 0.000 0.837 709 G HN 0.730 nan 8.290 nan 0.000 0.470 710 W N 4.822 126.120 121.300 -0.003 0.000 2.471 710 W HA 0.519 5.181 4.660 0.003 0.000 0.318 710 W C -0.916 175.555 176.519 -0.079 0.000 1.034 710 W CA -0.732 56.583 57.345 -0.050 0.000 1.224 710 W CB 1.866 31.317 29.460 -0.014 0.000 1.335 710 W HN 0.519 nan 8.180 nan 0.000 0.452 711 D N 3.646 123.756 120.400 -0.483 0.000 2.441 711 D HA 0.007 4.650 4.640 0.004 0.000 0.221 711 D C 0.970 176.975 176.300 -0.491 0.000 1.156 711 D CA 0.244 54.008 54.000 -0.393 0.000 0.896 711 D CB 1.369 41.922 40.800 -0.412 0.000 1.028 711 D HN 0.364 nan 8.370 nan 0.000 0.509 712 S N 2.089 117.730 115.700 -0.098 0.000 2.442 712 S HA -0.124 4.348 4.470 0.004 0.000 0.236 712 S C 1.433 176.022 174.600 -0.018 0.000 1.007 712 S CA 0.784 59.047 58.200 0.105 0.000 0.965 712 S CB 0.145 63.486 63.200 0.237 0.000 0.773 712 S HN 0.346 nan 8.310 nan 0.000 0.504 713 S N -0.077 115.558 115.700 -0.109 0.000 2.562 713 S HA 0.335 4.807 4.470 0.004 0.000 0.246 713 S C 1.043 175.524 174.600 -0.200 0.000 1.056 713 S CA -0.423 57.719 58.200 -0.096 0.000 1.042 713 S CB 0.071 63.240 63.200 -0.051 0.000 0.822 713 S HN 0.492 nan 8.310 nan 0.000 0.465 714 K N 0.612 120.757 120.400 -0.425 0.000 2.001 714 K HA 0.019 4.342 4.320 0.004 0.000 0.208 714 K C 0.234 176.573 176.600 -0.435 0.000 1.048 714 K CA 0.991 56.889 56.287 -0.649 0.000 0.932 714 K CB 0.044 31.778 32.500 -1.276 0.000 0.715 714 K HN 0.463 nan 8.250 nan 0.000 0.437 715 W N 0.000 121.273 121.300 -0.044 0.000 2.388 715 W HA 0.000 4.661 4.660 0.001 0.000 0.303 715 W CA 0.000 57.348 57.345 0.005 0.000 1.226 715 W CB 0.000 29.494 29.460 0.057 0.000 1.126 715 W HN 0.000 nan 8.180 nan 0.000 0.535