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_F DATA FIRST_RESID 396 DATA SEQUENCE GKVEIWRVXX NGRIQVDQNS YGEFYGGDCY IILYTXXXXQ IIYTWQGANA DATA SEQUENCE TRDELTTSAF LTVQLDRSLG GQAVQIRVSQ GKEPVHLLSL FKDKPLIIYX DATA SEQUENCE XXXXXXXXXX XXXPTRLFQV RRNLASITRI VEVDVDANSL NSNDVFVLKL DATA SEQUENCE PQNSGYIWVG KGASQEEEKG AEYVASVLKC KTLRIQEGEE PEEFWNSLGG DATA SEQUENCE KKDYQTSPLL ETQAEDHPPR LYGCSNKTGR FVIEEIPGEF TQDDLAEDDV DATA SEQUENCE MLLDAWEQIF IWIGKDANEV EKKESLKSAK MYLETDPSGR DKRTPIVIIK DATA SEQUENCE QGHEPPTFTG WFLGWDSSKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 396 G HA2 0.000 nan 3.960 nan 0.000 0.244 396 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 396 G C 0.000 174.909 174.900 0.015 0.000 0.946 396 G CA 0.000 45.148 45.100 0.079 0.000 0.502 397 K N 0.993 121.297 120.400 -0.161 0.000 2.206 397 K HA 0.755 5.058 4.320 -0.030 0.000 0.264 397 K C -0.593 175.995 176.600 -0.021 0.000 0.967 397 K CA -0.560 55.684 56.287 -0.072 0.000 0.844 397 K CB 2.087 34.534 32.500 -0.089 0.000 1.099 397 K HN 0.112 nan 8.250 nan 0.000 0.441 398 V N 3.450 123.415 119.914 0.085 0.000 2.588 398 V HA 0.382 4.484 4.120 -0.030 0.000 0.304 398 V C -0.948 175.215 176.094 0.115 0.000 1.042 398 V CA -0.864 61.525 62.300 0.148 0.000 0.877 398 V CB 1.800 33.738 31.823 0.193 0.000 0.996 398 V HN 0.814 nan 8.190 nan 0.000 0.425 399 E N 4.183 124.368 120.200 -0.024 0.000 2.234 399 E HA 0.685 5.017 4.350 -0.030 0.000 0.266 399 E C -1.390 174.916 176.600 -0.490 0.000 0.877 399 E CA -0.562 55.661 56.400 -0.294 0.000 0.758 399 E CB 2.849 32.222 29.700 -0.545 0.000 1.170 399 E HN 0.575 nan 8.360 nan 0.000 0.415 400 I N 2.477 122.667 120.570 -0.634 0.000 2.436 400 I HA 0.434 4.586 4.170 -0.030 0.000 0.289 400 I C -0.644 175.235 176.117 -0.397 0.000 1.010 400 I CA -0.785 60.242 61.300 -0.454 0.000 1.098 400 I CB 1.217 38.844 38.000 -0.622 0.000 1.266 400 I HN 0.313 nan 8.210 nan 0.000 0.434 401 W N 4.613 126.020 121.300 0.177 0.000 2.706 401 W HA 0.516 5.159 4.660 -0.028 0.000 0.346 401 W C -0.051 176.589 176.519 0.203 0.000 1.071 401 W CA -0.794 56.653 57.345 0.171 0.000 1.206 401 W CB 1.980 31.512 29.460 0.121 0.000 1.413 401 W HN 0.344 nan 8.180 nan 0.000 0.542 402 R N 1.587 122.287 120.500 0.335 0.000 2.265 402 R HA 0.459 4.781 4.340 -0.030 0.000 0.319 402 R C -0.324 176.004 176.300 0.046 0.000 1.006 402 R CA -0.264 55.851 56.100 0.025 0.000 0.880 402 R CB 1.272 31.590 30.300 0.030 0.000 1.077 402 R HN 0.280 nan 8.270 nan 0.000 0.454 407 G N 0.507 109.348 108.800 0.068 0.000 2.315 407 G HA2 0.308 4.250 3.960 -0.030 0.000 0.294 407 G HA3 0.308 4.250 3.960 -0.030 0.000 0.294 407 G C -1.867 173.037 174.900 0.007 0.000 1.300 407 G CA -0.868 44.249 45.100 0.027 0.000 0.843 407 G HN 0.022 nan 8.290 nan 0.000 0.527 408 R N -0.354 120.117 120.500 -0.049 0.000 2.295 408 R HA 0.605 4.927 4.340 -0.030 0.000 0.324 408 R C -0.431 175.933 176.300 0.106 0.000 0.968 408 R CA -0.464 55.610 56.100 -0.044 0.000 0.837 408 R CB 1.470 31.520 30.300 -0.416 0.000 1.133 408 R HN 0.389 nan 8.270 nan 0.000 0.450 409 I N 3.209 123.912 120.570 0.222 0.000 2.339 409 I HA 0.136 4.288 4.170 -0.030 0.000 0.290 409 I C 0.180 176.530 176.117 0.388 0.000 0.994 409 I CA -0.592 60.858 61.300 0.250 0.000 1.191 409 I CB 1.700 39.791 38.000 0.151 0.000 1.343 409 I HN 0.394 nan 8.210 nan 0.000 0.458 410 Q N 4.183 124.225 119.800 0.402 0.000 2.247 410 Q HA 0.097 4.419 4.340 -0.030 0.000 0.288 410 Q C -0.364 175.738 176.000 0.169 0.000 1.079 410 Q CA 0.068 56.029 55.803 0.264 0.000 0.932 410 Q CB 1.258 30.116 28.738 0.199 0.000 1.133 410 Q HN 0.444 nan 8.270 nan 0.000 0.377 411 V N 3.765 123.759 119.914 0.132 0.000 2.649 411 V HA -0.006 4.096 4.120 -0.030 0.000 0.292 411 V C 0.226 176.426 176.094 0.176 0.000 1.055 411 V CA -0.294 62.106 62.300 0.167 0.000 1.023 411 V CB 1.534 33.461 31.823 0.173 0.000 0.992 411 V HN 0.817 nan 8.190 nan 0.000 0.480 412 D N 4.002 124.480 120.400 0.130 0.000 2.533 412 D HA -0.089 4.533 4.640 -0.030 0.000 0.236 412 D C 0.895 177.226 176.300 0.052 0.000 1.137 412 D CA 0.247 54.288 54.000 0.070 0.000 0.867 412 D CB 1.373 42.198 40.800 0.041 0.000 1.170 412 D HN 0.746 nan 8.370 nan 0.000 0.474 413 Q N 3.875 123.609 119.800 -0.111 0.000 2.112 413 Q HA -0.222 4.100 4.340 -0.030 0.000 0.206 413 Q C 1.193 176.982 176.000 -0.352 0.000 0.987 413 Q CA 1.938 57.479 55.803 -0.436 0.000 0.858 413 Q CB -0.162 28.362 28.738 -0.356 0.000 0.905 413 Q HN 0.505 nan 8.270 nan 0.000 0.420 414 N N -0.865 117.743 118.700 -0.153 0.000 2.309 414 N HA -0.032 4.690 4.740 -0.030 0.000 0.182 414 N C 0.722 176.209 175.510 -0.039 0.000 1.018 414 N CA 1.213 54.209 53.050 -0.090 0.000 0.876 414 N CB -0.020 38.427 38.487 -0.067 0.000 0.972 414 N HN 0.113 nan 8.380 nan 0.000 0.434 415 S N -0.537 115.160 115.700 -0.005 0.000 2.710 415 S HA 0.114 4.566 4.470 -0.030 0.000 0.224 415 S C -0.218 174.357 174.600 -0.043 0.000 0.948 415 S CA -0.369 57.816 58.200 -0.026 0.000 0.949 415 S CB -0.353 62.833 63.200 -0.024 0.000 0.778 415 S HN 0.333 nan 8.310 nan 0.000 0.498 416 Y N 1.537 121.715 120.300 -0.202 0.000 2.605 416 Y HA 0.274 4.805 4.550 -0.032 0.000 0.336 416 Y C 1.660 177.336 175.900 -0.373 0.000 1.111 416 Y CA 0.218 58.189 58.100 -0.215 0.000 1.422 416 Y CB 0.309 38.754 38.460 -0.025 0.000 1.193 416 Y HN 0.392 nan 8.280 nan 0.000 0.526 417 G N 2.921 111.271 108.800 -0.750 0.000 2.238 417 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.217 417 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.217 417 G C -0.196 174.085 174.900 -1.031 0.000 0.996 417 G CA -0.506 43.858 45.100 -1.225 0.000 0.632 417 G HN 0.584 nan 8.290 nan 0.000 0.503 418 E N 0.409 120.068 120.200 -0.901 0.000 2.089 418 E HA 0.586 4.918 4.350 -0.030 0.000 0.284 418 E C -0.768 175.244 176.600 -0.980 0.000 1.023 418 E CA -0.361 55.632 56.400 -0.678 0.000 0.819 418 E CB 0.494 30.018 29.700 -0.293 0.000 1.076 418 E HN 0.288 nan 8.360 nan 0.000 0.396 419 F N 1.625 121.195 119.950 -0.633 0.000 2.546 419 F HA 0.375 4.881 4.527 -0.034 0.000 0.320 419 F C -0.382 175.307 175.800 -0.185 0.000 1.076 419 F CA -1.052 56.503 58.000 -0.741 0.000 0.928 419 F CB 1.023 39.201 39.000 -1.369 0.000 1.189 419 F HN 0.335 nan 8.300 nan 0.000 0.465 420 Y N 0.624 121.287 120.300 0.606 0.000 2.313 420 Y HA 0.342 4.877 4.550 -0.026 0.000 0.332 420 Y C 1.300 177.548 175.900 0.579 0.000 1.071 420 Y CA -0.228 58.212 58.100 0.567 0.000 1.169 420 Y CB 1.346 40.072 38.460 0.442 0.000 1.192 420 Y HN 0.794 nan 8.280 nan 0.000 0.487 421 G N 1.850 110.993 108.800 0.571 0.000 2.432 421 G HA2 -0.196 3.746 3.960 -0.030 0.000 0.219 421 G HA3 -0.196 3.746 3.960 -0.030 0.000 0.219 421 G C 1.580 176.667 174.900 0.312 0.000 1.135 421 G CA 0.741 46.092 45.100 0.418 0.000 0.767 421 G HN 0.899 nan 8.290 nan 0.000 0.550 422 G N -0.612 108.367 108.800 0.297 0.000 3.210 422 G HA2 0.337 4.279 3.960 -0.030 0.000 0.220 422 G HA3 0.337 4.279 3.960 -0.030 0.000 0.220 422 G C -0.383 174.631 174.900 0.190 0.000 1.200 422 G CA -0.108 45.098 45.100 0.177 0.000 0.834 422 G HN 0.243 nan 8.290 nan 0.000 0.524 423 D N -1.208 119.388 120.400 0.326 0.000 2.523 423 D HA 0.512 5.135 4.640 -0.030 0.000 0.236 423 D C -0.696 175.814 176.300 0.350 0.000 1.094 423 D CA -0.352 53.811 54.000 0.271 0.000 0.942 423 D CB 1.933 42.885 40.800 0.252 0.000 1.447 423 D HN -0.078 nan 8.370 nan 0.000 0.479 424 C N 1.187 120.585 119.300 0.164 0.000 2.435 424 C HA 0.644 5.086 4.460 -0.030 0.000 0.333 424 C C -0.834 174.242 174.990 0.144 0.000 1.202 424 C CA -0.595 58.579 59.018 0.261 0.000 1.830 424 C CB -0.122 27.709 27.740 0.151 0.000 2.326 424 C HN 0.432 nan 8.230 nan 0.000 0.507 425 Y N 1.186 121.748 120.300 0.435 0.000 2.512 425 Y HA 0.657 5.191 4.550 -0.027 0.000 0.348 425 Y C 0.080 176.202 175.900 0.370 0.000 0.990 425 Y CA -0.877 57.476 58.100 0.421 0.000 1.033 425 Y CB 1.002 39.775 38.460 0.522 0.000 1.259 425 Y HN 0.431 nan 8.280 nan 0.000 0.461 426 I N 4.702 125.575 120.570 0.504 0.000 2.354 426 I HA 0.382 4.534 4.170 -0.030 0.000 0.286 426 I C -0.889 175.515 176.117 0.477 0.000 1.007 426 I CA -0.372 61.195 61.300 0.444 0.000 1.167 426 I CB 0.784 39.010 38.000 0.375 0.000 1.320 426 I HN 0.404 nan 8.210 nan 0.000 0.458 427 I N 7.140 127.950 120.570 0.400 0.000 2.312 427 I HA 0.267 4.419 4.170 -0.030 0.000 0.290 427 I C -0.576 175.736 176.117 0.326 0.000 1.008 427 I CA -0.609 60.879 61.300 0.314 0.000 1.226 427 I CB 1.533 39.709 38.000 0.294 0.000 1.371 427 I HN 0.368 nan 8.210 nan 0.000 0.468 428 L N 8.530 129.923 121.223 0.283 0.000 2.280 428 L HA 0.416 4.738 4.340 -0.030 0.000 0.287 428 L C -1.331 175.692 176.870 0.255 0.000 1.023 428 L CA -0.366 54.646 54.840 0.285 0.000 0.819 428 L CB 0.747 43.047 42.059 0.402 0.000 1.212 428 L HN 0.425 nan 8.230 nan 0.000 0.420 429 Y N 4.547 124.917 120.300 0.118 0.000 2.331 429 Y HA 0.640 5.173 4.550 -0.028 0.000 0.338 429 Y C 0.145 176.090 175.900 0.074 0.000 0.976 429 Y CA -0.296 57.872 58.100 0.113 0.000 1.137 429 Y CB 1.113 39.689 38.460 0.194 0.000 1.172 429 Y HN 0.822 nan 8.280 nan 0.000 0.478 436 I N 2.161 122.743 120.570 0.021 0.000 2.466 436 I HA 0.489 4.641 4.170 -0.030 0.000 0.289 436 I C -0.573 175.469 176.117 -0.125 0.000 1.026 436 I CA -0.743 60.489 61.300 -0.113 0.000 1.078 436 I CB 1.843 39.714 38.000 -0.215 0.000 1.249 436 I HN 0.476 nan 8.210 nan 0.000 0.429 437 I N 6.378 126.845 120.570 -0.172 0.000 2.328 437 I HA 0.279 4.431 4.170 -0.030 0.000 0.287 437 I C -1.036 174.998 176.117 -0.138 0.000 1.012 437 I CA -0.579 60.685 61.300 -0.060 0.000 1.195 437 I CB 0.636 38.647 38.000 0.018 0.000 1.350 437 I HN 0.374 nan 8.210 nan 0.000 0.464 438 Y N 4.028 124.412 120.300 0.140 0.000 2.350 438 Y HA 0.270 4.805 4.550 -0.026 0.000 0.340 438 Y C 0.702 176.709 175.900 0.178 0.000 1.006 438 Y CA -0.622 57.559 58.100 0.136 0.000 1.166 438 Y CB 1.128 39.665 38.460 0.128 0.000 1.168 438 Y HN 0.400 nan 8.280 nan 0.000 0.502 439 T N 3.796 118.524 114.554 0.289 0.000 2.891 439 T HA 0.033 4.365 4.350 -0.030 0.000 0.315 439 T C -0.776 174.082 174.700 0.263 0.000 1.054 439 T CA -0.567 61.685 62.100 0.254 0.000 0.958 439 T CB -0.323 68.638 68.868 0.154 0.000 1.008 439 T HN 0.569 nan 8.240 nan 0.000 0.521 440 W N 4.040 125.422 121.300 0.136 0.000 2.388 440 W HA 0.295 4.935 4.660 -0.033 0.000 0.308 440 W C -0.138 176.435 176.519 0.089 0.000 1.263 440 W CA -0.474 56.892 57.345 0.036 0.000 1.286 440 W CB 0.463 29.833 29.460 -0.151 0.000 1.294 440 W HN 0.529 nan 8.180 nan 0.000 0.493 441 Q N 4.698 124.263 119.800 -0.392 0.000 2.333 441 Q HA 0.391 4.713 4.340 -0.030 0.000 0.265 441 Q C 0.455 176.033 176.000 -0.705 0.000 0.989 441 Q CA -0.739 54.874 55.803 -0.318 0.000 0.842 441 Q CB 1.734 30.359 28.738 -0.189 0.000 1.262 441 Q HN 0.660 nan 8.270 nan 0.000 0.451 442 G N 0.970 109.523 108.800 -0.411 0.000 2.441 442 G HA2 0.260 4.202 3.960 -0.030 0.000 0.243 442 G HA3 0.260 4.202 3.960 -0.030 0.000 0.243 442 G C 0.857 175.615 174.900 -0.237 0.000 1.281 442 G CA 0.041 44.928 45.100 -0.354 0.000 0.854 442 G HN 0.781 nan 8.290 nan 0.000 0.560 443 A N 2.357 125.039 122.820 -0.229 0.000 2.076 443 A HA -0.102 4.200 4.320 -0.030 0.000 0.220 443 A C 1.983 179.475 177.584 -0.154 0.000 1.160 443 A CA 1.320 53.245 52.037 -0.187 0.000 0.653 443 A CB -0.087 18.809 19.000 -0.173 0.000 0.801 443 A HN 0.560 nan 8.150 nan 0.000 0.455 444 N N -0.386 118.262 118.700 -0.087 0.000 2.230 444 N HA 0.248 4.970 4.740 -0.030 0.000 0.202 444 N C 0.268 175.759 175.510 -0.033 0.000 1.119 444 N CA 0.633 53.640 53.050 -0.073 0.000 0.851 444 N CB 0.164 38.629 38.487 -0.036 0.000 0.990 444 N HN 0.421 nan 8.380 nan 0.000 0.497 445 A N 1.144 123.951 122.820 -0.022 0.000 2.477 445 A HA 0.242 4.544 4.320 -0.030 0.000 0.246 445 A C 0.948 178.521 177.584 -0.018 0.000 1.078 445 A CA -0.202 51.837 52.037 0.002 0.000 0.770 445 A CB -0.090 18.916 19.000 0.010 0.000 1.011 445 A HN 0.281 nan 8.150 nan 0.000 0.494 446 T N 0.682 115.232 114.554 -0.007 0.000 2.898 446 T HA 0.217 4.549 4.350 -0.030 0.000 0.301 446 T C 1.101 175.797 174.700 -0.006 0.000 1.049 446 T CA -0.262 61.832 62.100 -0.011 0.000 1.095 446 T CB 0.517 69.381 68.868 -0.007 0.000 0.976 446 T HN 0.657 nan 8.240 nan 0.000 0.539 447 R N 0.831 121.327 120.500 -0.005 0.000 2.200 447 R HA -0.122 4.200 4.340 -0.030 0.000 0.234 447 R C 1.999 178.301 176.300 0.003 0.000 1.127 447 R CA 1.688 57.788 56.100 -0.000 0.000 0.989 447 R CB -0.492 29.810 30.300 0.003 0.000 0.869 447 R HN 0.899 nan 8.270 nan 0.000 0.459 448 D N 0.939 121.339 120.400 0.000 0.000 2.117 448 D HA -0.180 4.443 4.640 -0.030 0.000 0.197 448 D C 1.500 177.805 176.300 0.008 0.000 0.987 448 D CA 1.363 55.362 54.000 -0.001 0.000 0.829 448 D CB 0.168 40.964 40.800 -0.006 0.000 0.961 448 D HN 0.246 nan 8.370 nan 0.000 0.460 449 E N -0.395 119.813 120.200 0.014 0.000 2.106 449 E HA -0.081 4.251 4.350 -0.030 0.000 0.192 449 E C 2.304 178.927 176.600 0.039 0.000 0.984 449 E CA 0.609 57.025 56.400 0.028 0.000 0.806 449 E CB -0.047 29.671 29.700 0.029 0.000 0.750 449 E HN 0.379 nan 8.360 nan 0.000 0.458 450 L N 0.516 121.755 121.223 0.027 0.000 2.079 450 L HA -0.191 4.131 4.340 -0.030 0.000 0.210 450 L C 2.401 179.297 176.870 0.044 0.000 1.081 450 L CA 1.178 56.035 54.840 0.027 0.000 0.752 450 L CB -0.607 41.458 42.059 0.009 0.000 0.896 450 L HN 0.178 nan 8.230 nan 0.000 0.433 451 T N -1.423 113.155 114.554 0.040 0.000 2.851 451 T HA -0.115 4.217 4.350 -0.030 0.000 0.262 451 T C 1.934 176.693 174.700 0.097 0.000 1.043 451 T CA 1.687 63.819 62.100 0.052 0.000 1.140 451 T CB -0.152 68.728 68.868 0.020 0.000 0.872 451 T HN 0.345 nan 8.240 nan 0.000 0.446 452 T N 2.297 116.903 114.554 0.088 0.000 2.777 452 T HA -0.120 4.212 4.350 -0.030 0.000 0.266 452 T C 2.499 177.316 174.700 0.194 0.000 1.040 452 T CA 1.497 63.688 62.100 0.152 0.000 1.141 452 T CB -0.468 68.457 68.868 0.094 0.000 0.868 452 T HN 0.586 nan 8.240 nan 0.000 0.444 453 S N 2.345 118.120 115.700 0.126 0.000 2.356 453 S HA -0.054 4.398 4.470 -0.030 0.000 0.223 453 S C 2.452 177.114 174.600 0.104 0.000 1.032 453 S CA 1.032 59.300 58.200 0.113 0.000 1.005 453 S CB -0.764 62.499 63.200 0.105 0.000 0.867 453 S HN 0.505 nan 8.310 nan 0.000 0.449 454 A N 1.239 124.123 122.820 0.106 0.000 1.902 454 A HA 0.069 4.371 4.320 -0.030 0.000 0.217 454 A C 2.018 179.663 177.584 0.101 0.000 1.181 454 A CA 1.489 53.579 52.037 0.089 0.000 0.623 454 A CB -1.147 17.902 19.000 0.082 0.000 0.818 454 A HN 0.657 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 4.409 4.527 -0.030 0.000 0.300 455 F C 1.729 177.524 175.800 -0.008 0.000 1.090 455 F CA 1.618 59.617 58.000 -0.002 0.000 1.293 455 F CB -0.194 38.804 39.000 -0.004 0.000 1.013 455 F HN 0.128 nan 8.300 nan 0.000 0.486 456 L N -0.036 121.084 121.223 -0.171 0.000 2.240 456 L HA -0.109 4.213 4.340 -0.030 0.000 0.211 456 L C 2.550 179.288 176.870 -0.219 0.000 1.106 456 L CA 1.427 56.097 54.840 -0.285 0.000 0.793 456 L CB -0.988 41.032 42.059 -0.065 0.000 0.927 456 L HN 0.327 nan 8.230 nan 0.000 0.446 457 T N -3.780 110.711 114.554 -0.104 0.000 2.904 457 T HA -0.076 4.256 4.350 -0.030 0.000 0.267 457 T C 1.809 176.446 174.700 -0.105 0.000 1.059 457 T CA 0.735 62.796 62.100 -0.065 0.000 1.137 457 T CB -0.474 68.397 68.868 0.006 0.000 0.879 457 T HN 0.044 nan 8.240 nan 0.000 0.467 458 V N 1.466 121.296 119.914 -0.141 0.000 2.307 458 V HA -0.149 3.953 4.120 -0.030 0.000 0.245 458 V C 3.010 178.979 176.094 -0.209 0.000 1.045 458 V CA 1.794 64.007 62.300 -0.145 0.000 1.024 458 V CB -0.846 30.904 31.823 -0.120 0.000 0.651 458 V HN 0.354 nan 8.190 nan 0.000 0.449 459 Q N -0.620 118.964 119.800 -0.360 0.000 2.061 459 Q HA -0.207 4.115 4.340 -0.030 0.000 0.204 459 Q C 2.026 177.886 176.000 -0.233 0.000 0.984 459 Q CA 1.800 57.391 55.803 -0.353 0.000 0.846 459 Q CB -0.714 27.708 28.738 -0.526 0.000 0.902 459 Q HN 0.544 nan 8.270 nan 0.000 0.421 460 L N 0.382 121.474 121.223 -0.218 0.000 2.017 460 L HA -0.168 4.154 4.340 -0.030 0.000 0.208 460 L C 1.766 178.572 176.870 -0.108 0.000 1.073 460 L CA 2.298 57.034 54.840 -0.174 0.000 0.745 460 L CB -0.809 41.155 42.059 -0.159 0.000 0.894 460 L HN 0.255 nan 8.230 nan 0.000 0.432 461 D N -0.770 119.577 120.400 -0.089 0.000 2.117 461 D HA -0.218 4.404 4.640 -0.030 0.000 0.197 461 D C 2.274 178.539 176.300 -0.059 0.000 0.987 461 D CA 1.430 55.395 54.000 -0.059 0.000 0.829 461 D CB -0.000 40.769 40.800 -0.051 0.000 0.961 461 D HN 0.268 nan 8.370 nan 0.000 0.460 462 R N -0.359 120.096 120.500 -0.076 0.000 2.115 462 R HA -0.045 4.277 4.340 -0.030 0.000 0.230 462 R C 2.383 178.648 176.300 -0.059 0.000 1.111 462 R CA 1.336 57.398 56.100 -0.064 0.000 0.976 462 R CB -0.207 30.049 30.300 -0.074 0.000 0.870 462 R HN 0.267 nan 8.270 nan 0.000 0.445 463 S N -0.023 115.633 115.700 -0.073 0.000 2.522 463 S HA 0.038 4.490 4.470 -0.030 0.000 0.227 463 S C 1.645 176.219 174.600 -0.043 0.000 0.986 463 S CA 0.472 58.634 58.200 -0.062 0.000 0.929 463 S CB 0.053 63.202 63.200 -0.084 0.000 0.769 463 S HN 0.225 nan 8.310 nan 0.000 0.529 464 L N 0.455 121.655 121.223 -0.038 0.000 2.607 464 L HA 0.423 4.745 4.340 -0.030 0.000 0.228 464 L C 1.844 178.702 176.870 -0.020 0.000 1.123 464 L CA 0.431 55.258 54.840 -0.022 0.000 0.890 464 L CB 0.037 42.088 42.059 -0.014 0.000 1.103 464 L HN 0.588 nan 8.230 nan 0.000 0.468 465 G N -0.816 107.969 108.800 -0.024 0.000 2.231 465 G HA2 -0.161 3.781 3.960 -0.030 0.000 0.206 465 G HA3 -0.161 3.781 3.960 -0.030 0.000 0.206 465 G C 0.886 175.773 174.900 -0.021 0.000 0.996 465 G CA -0.296 44.792 45.100 -0.020 0.000 0.645 465 G HN 0.514 nan 8.290 nan 0.000 0.498 466 G N -0.653 108.132 108.800 -0.025 0.000 2.132 466 G HA2 -0.195 3.748 3.960 -0.030 0.000 0.234 466 G HA3 -0.195 3.748 3.960 -0.030 0.000 0.234 466 G C 0.666 175.553 174.900 -0.021 0.000 0.989 466 G CA 1.199 46.284 45.100 -0.025 0.000 0.676 466 G HN 1.091 nan 8.290 nan 0.000 0.522 467 Q N -0.037 119.751 119.800 -0.020 0.000 2.398 467 Q HA 0.633 4.955 4.340 -0.030 0.000 0.204 467 Q C 1.745 177.732 176.000 -0.022 0.000 0.932 467 Q CA 1.156 56.948 55.803 -0.018 0.000 0.916 467 Q CB 0.136 28.865 28.738 -0.016 0.000 1.024 467 Q HN 1.072 nan 8.270 nan 0.000 0.504 468 A N -0.130 122.676 122.820 -0.024 0.000 2.425 468 A HA 0.384 4.687 4.320 -0.030 0.000 0.249 468 A C -0.346 177.213 177.584 -0.040 0.000 1.084 468 A CA -0.447 51.573 52.037 -0.029 0.000 0.781 468 A CB 0.491 19.477 19.000 -0.023 0.000 1.019 468 A HN 0.094 nan 8.150 nan 0.000 0.490 469 V N 2.787 122.667 119.914 -0.058 0.000 2.583 469 V HA 0.205 4.307 4.120 -0.030 0.000 0.287 469 V C 0.276 176.312 176.094 -0.098 0.000 1.051 469 V CA 0.076 62.331 62.300 -0.075 0.000 1.010 469 V CB 0.789 32.556 31.823 -0.094 0.000 0.988 469 V HN 0.950 nan 8.190 nan 0.000 0.478 470 Q N 4.108 123.864 119.800 -0.073 0.000 2.331 470 Q HA 0.680 5.003 4.340 -0.030 0.000 0.267 470 Q C -1.140 174.830 176.000 -0.050 0.000 1.006 470 Q CA -0.212 55.554 55.803 -0.062 0.000 0.818 470 Q CB 2.390 31.112 28.738 -0.027 0.000 1.276 470 Q HN 0.677 nan 8.270 nan 0.000 0.450 471 I N 1.862 122.402 120.570 -0.049 0.000 2.439 471 I HA 0.352 4.504 4.170 -0.030 0.000 0.285 471 I C -0.395 175.786 176.117 0.106 0.000 1.021 471 I CA -0.609 60.709 61.300 0.031 0.000 1.091 471 I CB 1.569 39.604 38.000 0.058 0.000 1.242 471 I HN 0.339 nan 8.210 nan 0.000 0.439 472 R N 5.972 126.518 120.500 0.076 0.000 2.242 472 R HA 0.443 4.765 4.340 -0.030 0.000 0.334 472 R C -1.238 175.094 176.300 0.052 0.000 1.071 472 R CA -0.288 55.850 56.100 0.063 0.000 0.922 472 R CB 0.787 31.104 30.300 0.030 0.000 1.023 472 R HN 0.407 nan 8.270 nan 0.000 0.458 473 V N 3.760 123.704 119.914 0.052 0.000 2.328 473 V HA 0.160 4.262 4.120 -0.030 0.000 0.278 473 V C 0.321 176.275 176.094 -0.234 0.000 1.021 473 V CA -0.527 61.761 62.300 -0.021 0.000 0.838 473 V CB 1.492 33.365 31.823 0.083 0.000 0.999 473 V HN 0.731 nan 8.190 nan 0.000 0.447 474 S N 3.320 118.884 115.700 -0.227 0.000 2.576 474 S HA 0.181 4.633 4.470 -0.030 0.000 0.276 474 S C 0.184 174.491 174.600 -0.489 0.000 1.339 474 S CA -0.253 57.744 58.200 -0.338 0.000 1.039 474 S CB 0.750 63.839 63.200 -0.186 0.000 0.902 474 S HN 0.855 nan 8.310 nan 0.000 0.516 475 Q N 0.935 120.325 119.800 -0.682 0.000 2.283 475 Q HA 0.223 4.545 4.340 -0.030 0.000 0.301 475 Q C 1.165 177.069 176.000 -0.161 0.000 1.063 475 Q CA 0.980 56.452 55.803 -0.552 0.000 0.952 475 Q CB -0.183 28.268 28.738 -0.478 0.000 1.166 475 Q HN 1.018 nan 8.270 nan 0.000 0.381 476 G N 3.796 112.599 108.800 0.006 0.000 2.189 476 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.267 476 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.267 476 G C 0.411 175.305 174.900 -0.011 0.000 0.975 476 G CA 0.530 45.639 45.100 0.015 0.000 0.644 476 G HN 0.647 nan 8.290 nan 0.000 0.537 477 K N 0.447 120.828 120.400 -0.032 0.000 2.537 477 K HA 0.209 4.511 4.320 -0.030 0.000 0.206 477 K C 0.148 176.740 176.600 -0.014 0.000 1.041 477 K CA -0.231 56.039 56.287 -0.028 0.000 1.090 477 K CB 0.660 33.132 32.500 -0.045 0.000 0.833 477 K HN 0.458 nan 8.250 nan 0.000 0.493 478 E N 3.111 123.316 120.200 0.009 0.000 2.480 478 E HA -0.005 4.327 4.350 -0.030 0.000 0.258 478 E C -2.097 174.491 176.600 -0.021 0.000 0.984 478 E CA -0.921 55.484 56.400 0.008 0.000 0.930 478 E CB 0.099 29.822 29.700 0.037 0.000 0.936 478 E HN 0.127 nan 8.360 nan 0.000 0.466 479 P HA -0.048 nan 4.420 nan 0.000 0.274 479 P C 1.004 178.288 177.300 -0.028 0.000 1.256 479 P CA -0.358 62.744 63.100 0.002 0.000 0.795 479 P CB 0.690 32.437 31.700 0.078 0.000 1.038 480 V N -1.302 118.616 119.914 0.007 0.000 2.252 480 V HA -0.331 3.771 4.120 -0.030 0.000 0.255 480 V C 2.307 178.386 176.094 -0.025 0.000 1.071 480 V CA 2.636 64.936 62.300 -0.000 0.000 1.050 480 V CB -2.285 29.555 31.823 0.029 0.000 0.654 480 V HN 0.671 nan 8.190 nan 0.000 0.448 481 H N -0.091 118.916 119.070 -0.105 0.000 2.415 481 H HA 0.111 4.650 4.556 -0.028 0.000 0.297 481 H C 1.843 176.969 175.328 -0.336 0.000 1.048 481 H CA 1.390 57.343 56.048 -0.157 0.000 1.365 481 H CB 0.100 29.840 29.762 -0.037 0.000 1.421 481 H HN 0.408 nan 8.280 nan 0.000 0.533 482 L N 0.177 121.096 121.223 -0.506 0.000 2.275 482 L HA -0.042 4.280 4.340 -0.030 0.000 0.215 482 L C 1.559 178.105 176.870 -0.540 0.000 1.119 482 L CA 1.179 55.541 54.840 -0.796 0.000 0.790 482 L CB -0.426 40.971 42.059 -1.104 0.000 0.919 482 L HN 0.372 nan 8.230 nan 0.000 0.443 483 L N -1.038 119.999 121.223 -0.309 0.000 2.072 483 L HA -0.120 4.202 4.340 -0.030 0.000 0.205 483 L C 2.638 179.394 176.870 -0.191 0.000 1.079 483 L CA 1.240 56.003 54.840 -0.128 0.000 0.752 483 L CB -0.817 41.205 42.059 -0.062 0.000 0.906 483 L HN 0.472 nan 8.230 nan 0.000 0.436 484 S N 0.064 115.588 115.700 -0.293 0.000 2.419 484 S HA -0.168 4.284 4.470 -0.030 0.000 0.233 484 S C 1.884 176.283 174.600 -0.334 0.000 1.016 484 S CA 0.772 58.802 58.200 -0.283 0.000 0.974 484 S CB -0.539 62.467 63.200 -0.324 0.000 0.786 484 S HN 0.198 nan 8.310 nan 0.000 0.492 485 L N 0.531 121.439 121.223 -0.526 0.000 2.191 485 L HA 0.229 4.551 4.340 -0.030 0.000 0.212 485 L C 0.404 177.006 176.870 -0.446 0.000 1.103 485 L CA 0.966 55.489 54.840 -0.529 0.000 0.769 485 L CB -0.967 40.680 42.059 -0.686 0.000 0.908 485 L HN 0.341 nan 8.230 nan 0.000 0.438 486 F N 1.312 121.190 119.950 -0.120 0.000 2.405 486 F HA 0.166 4.676 4.527 -0.028 0.000 0.358 486 F C 0.794 176.531 175.800 -0.104 0.000 1.151 486 F CA -1.014 56.928 58.000 -0.095 0.000 1.161 486 F CB 0.067 38.998 39.000 -0.116 0.000 1.245 486 F HN -0.169 nan 8.300 nan 0.000 0.545 487 K N 3.450 123.895 120.400 0.075 0.000 2.079 487 K HA -0.032 4.271 4.320 -0.030 0.000 0.255 487 K C 0.026 176.612 176.600 -0.025 0.000 1.114 487 K CA 0.212 56.502 56.287 0.005 0.000 1.056 487 K CB -0.242 32.260 32.500 0.003 0.000 1.176 487 K HN 0.647 nan 8.250 nan 0.000 0.353 488 D N 0.853 121.225 120.400 -0.046 0.000 3.059 488 D HA -0.201 4.421 4.640 -0.030 0.000 0.222 488 D C -0.503 175.694 176.300 -0.171 0.000 1.185 488 D CA 1.519 55.465 54.000 -0.090 0.000 0.904 488 D CB -0.375 40.379 40.800 -0.076 0.000 1.122 488 D HN 0.742 nan 8.370 nan 0.000 0.410 489 K N -0.224 120.066 120.400 -0.184 0.000 2.159 489 K HA 0.633 4.935 4.320 -0.030 0.000 0.266 489 K C -2.642 173.737 176.600 -0.368 0.000 0.975 489 K CA -1.660 54.393 56.287 -0.390 0.000 0.865 489 K CB 2.102 34.421 32.500 -0.300 0.000 1.087 489 K HN -0.100 nan 8.250 nan 0.000 0.446 490 P HA 0.071 nan 4.420 nan 0.000 0.276 490 P C -0.802 176.272 177.300 -0.377 0.000 1.252 490 P CA -0.765 62.124 63.100 -0.352 0.000 0.802 490 P CB 0.662 32.171 31.700 -0.317 0.000 1.035 491 L N 1.882 122.906 121.223 -0.332 0.000 2.319 491 L HA 0.319 4.641 4.340 -0.030 0.000 0.280 491 L C -0.260 176.443 176.870 -0.278 0.000 1.099 491 L CA 0.023 54.633 54.840 -0.384 0.000 0.828 491 L CB -0.447 41.452 42.059 -0.268 0.000 1.150 491 L HN 0.199 nan 8.230 nan 0.000 0.442 492 I N 6.429 126.803 120.570 -0.326 0.000 2.436 492 I HA 0.424 4.576 4.170 -0.030 0.000 0.289 492 I C -0.632 175.239 176.117 -0.410 0.000 1.010 492 I CA -0.392 60.704 61.300 -0.340 0.000 1.098 492 I CB 1.579 39.346 38.000 -0.387 0.000 1.266 492 I HN 0.458 nan 8.210 nan 0.000 0.434 493 I N 5.818 126.192 120.570 -0.327 0.000 2.509 493 I HA 0.436 4.588 4.170 -0.030 0.000 0.293 493 I C -0.836 175.126 176.117 -0.259 0.000 1.020 493 I CA -0.592 60.581 61.300 -0.213 0.000 1.088 493 I CB 1.575 39.607 38.000 0.053 0.000 1.267 493 I HN 0.405 nan 8.210 nan 0.000 0.430 510 T N 2.704 117.284 114.554 0.045 0.000 2.799 510 T HA 0.680 5.012 4.350 -0.030 0.000 0.286 510 T C -0.149 174.586 174.700 0.058 0.000 0.973 510 T CA -0.210 61.921 62.100 0.052 0.000 1.035 510 T CB 1.502 70.387 68.868 0.029 0.000 0.932 510 T HN 0.079 nan 8.240 nan 0.000 0.469 511 R N 1.732 122.291 120.500 0.099 0.000 2.673 511 R HA 0.656 4.979 4.340 -0.030 0.000 0.281 511 R C -1.675 174.695 176.300 0.117 0.000 0.991 511 R CA -1.043 55.111 56.100 0.089 0.000 0.896 511 R CB 1.919 32.347 30.300 0.214 0.000 1.201 511 R HN 0.341 nan 8.270 nan 0.000 0.457 512 L N 2.683 123.890 121.223 -0.027 0.000 2.356 512 L HA 0.585 4.907 4.340 -0.030 0.000 0.277 512 L C -1.702 175.120 176.870 -0.079 0.000 0.996 512 L CA -0.380 54.508 54.840 0.079 0.000 0.822 512 L CB 1.292 43.395 42.059 0.073 0.000 1.256 512 L HN 0.484 nan 8.230 nan 0.000 0.413 513 F N 2.979 123.027 119.950 0.163 0.000 2.482 513 F HA 0.515 5.019 4.527 -0.038 0.000 0.331 513 F C 0.093 175.864 175.800 -0.048 0.000 1.115 513 F CA -0.411 57.627 58.000 0.064 0.000 0.955 513 F CB 1.826 40.839 39.000 0.022 0.000 1.136 513 F HN 0.440 nan 8.300 nan 0.000 0.452 514 Q N 2.942 122.706 119.800 -0.060 0.000 2.314 514 Q HA 0.604 4.926 4.340 -0.030 0.000 0.259 514 Q C -1.610 174.206 176.000 -0.306 0.000 0.951 514 Q CA -0.585 54.901 55.803 -0.530 0.000 0.909 514 Q CB 1.482 29.962 28.738 -0.429 0.000 1.236 514 Q HN 0.571 nan 8.270 nan 0.000 0.444 515 V N 5.375 125.075 119.914 -0.355 0.000 2.370 515 V HA 0.548 4.650 4.120 -0.030 0.000 0.283 515 V C -0.285 175.715 176.094 -0.157 0.000 1.023 515 V CA -0.601 61.594 62.300 -0.176 0.000 0.857 515 V CB 1.236 32.996 31.823 -0.106 0.000 0.985 515 V HN 0.756 nan 8.190 nan 0.000 0.443 516 R N 4.586 125.018 120.500 -0.114 0.000 2.621 516 R HA 0.648 4.970 4.340 -0.030 0.000 0.284 516 R C -1.120 175.136 176.300 -0.072 0.000 0.998 516 R CA -0.790 55.259 56.100 -0.085 0.000 0.895 516 R CB 2.032 32.283 30.300 -0.080 0.000 1.195 516 R HN 0.707 nan 8.270 nan 0.000 0.450 517 R N 3.095 123.560 120.500 -0.060 0.000 2.561 517 R HA 0.354 4.676 4.340 -0.030 0.000 0.297 517 R C -1.603 174.668 176.300 -0.049 0.000 0.969 517 R CA -0.771 55.295 56.100 -0.057 0.000 0.879 517 R CB 1.394 31.661 30.300 -0.055 0.000 1.178 517 R HN 0.888 nan 8.270 nan 0.000 0.445 518 N N 3.478 122.146 118.700 -0.054 0.000 2.225 518 N HA 0.278 5.000 4.740 -0.030 0.000 0.298 518 N C -0.312 175.168 175.510 -0.050 0.000 1.076 518 N CA -0.878 52.143 53.050 -0.050 0.000 0.792 518 N CB 1.151 39.602 38.487 -0.059 0.000 1.498 518 N HN 0.648 nan 8.380 nan 0.000 0.474 519 L N 0.226 121.424 121.223 -0.043 0.000 3.854 519 L HA -0.299 4.023 4.340 -0.030 0.000 0.460 519 L C 1.161 178.007 176.870 -0.040 0.000 1.228 519 L CA 0.606 55.422 54.840 -0.041 0.000 0.760 519 L CB -2.169 39.863 42.059 -0.045 0.000 1.597 519 L HN 1.088 nan 8.230 nan 0.000 0.852 520 A N -0.657 122.139 122.820 -0.039 0.000 5.002 520 A HA -0.446 3.856 4.320 -0.030 0.000 0.326 520 A C 1.520 179.077 177.584 -0.045 0.000 1.875 520 A CA 3.557 55.570 52.037 -0.041 0.000 0.708 520 A CB -1.852 17.126 19.000 -0.036 0.000 1.371 520 A HN 2.263 nan 8.150 nan 0.000 0.378 521 S N -0.623 115.051 115.700 -0.044 0.000 4.157 521 S HA -0.255 4.197 4.470 -0.030 0.000 0.538 521 S C 0.611 175.183 174.600 -0.047 0.000 1.820 521 S CA 2.693 60.866 58.200 -0.045 0.000 4.198 521 S CB -1.439 61.733 63.200 -0.046 0.000 0.638 521 S HN 2.643 nan 8.310 nan 0.000 0.457 522 I N 0.161 120.701 120.570 -0.050 0.000 3.004 522 I HA 0.454 4.606 4.170 -0.030 0.000 0.305 522 I C -0.792 175.284 176.117 -0.070 0.000 1.312 522 I CA -0.334 60.932 61.300 -0.056 0.000 0.992 522 I CB 2.205 40.183 38.000 -0.038 0.000 1.282 522 I HN 0.726 nan 8.210 nan 0.000 0.449 523 T N 5.449 119.950 114.554 -0.088 0.000 2.834 523 T HA 0.289 4.621 4.350 -0.030 0.000 0.298 523 T C -0.163 174.474 174.700 -0.106 0.000 0.966 523 T CA -0.033 62.009 62.100 -0.097 0.000 1.141 523 T CB -0.016 68.785 68.868 -0.111 0.000 0.905 523 T HN 0.343 nan 8.240 nan 0.000 0.535 524 R N 3.173 123.618 120.500 -0.091 0.000 2.338 524 R HA 0.519 4.841 4.340 -0.030 0.000 0.317 524 R C -0.515 175.734 176.300 -0.085 0.000 0.968 524 R CA -0.600 55.447 56.100 -0.088 0.000 0.849 524 R CB 1.271 31.532 30.300 -0.064 0.000 1.128 524 R HN 0.571 nan 8.270 nan 0.000 0.448 525 I N 3.458 123.975 120.570 -0.088 0.000 2.362 525 I HA 0.335 4.487 4.170 -0.030 0.000 0.289 525 I C -0.572 175.538 176.117 -0.011 0.000 0.994 525 I CA -0.923 60.345 61.300 -0.054 0.000 1.158 525 I CB 1.902 39.859 38.000 -0.071 0.000 1.315 525 I HN 0.163 nan 8.210 nan 0.000 0.451 526 V N 5.477 125.409 119.914 0.029 0.000 2.483 526 V HA 0.242 4.344 4.120 -0.030 0.000 0.297 526 V C 0.021 176.114 176.094 -0.001 0.000 1.027 526 V CA -0.757 61.557 62.300 0.022 0.000 0.855 526 V CB 1.887 33.714 31.823 0.007 0.000 0.995 526 V HN 0.735 nan 8.190 nan 0.000 0.424 527 E N 3.358 123.483 120.200 -0.124 0.000 2.376 527 E HA 0.407 4.739 4.350 -0.030 0.000 0.266 527 E C -0.456 176.033 176.600 -0.185 0.000 1.009 527 E CA -0.171 55.949 56.400 -0.468 0.000 0.902 527 E CB 1.142 30.516 29.700 -0.544 0.000 0.972 527 E HN 0.652 nan 8.360 nan 0.000 0.439 528 V N 0.777 120.597 119.914 -0.157 0.000 3.158 528 V HA 0.426 4.528 4.120 -0.030 0.000 0.311 528 V C -0.457 175.627 176.094 -0.018 0.000 1.181 528 V CA -1.266 61.029 62.300 -0.008 0.000 1.054 528 V CB 1.722 33.611 31.823 0.110 0.000 1.085 528 V HN 0.553 nan 8.190 nan 0.000 0.446 529 D N 1.400 121.817 120.400 0.029 0.000 2.472 529 D HA 0.180 4.802 4.640 -0.030 0.000 0.237 529 D C 0.899 177.192 176.300 -0.011 0.000 1.141 529 D CA 0.336 54.344 54.000 0.014 0.000 0.875 529 D CB 1.480 42.305 40.800 0.042 0.000 1.192 529 D HN 0.915 nan 8.370 nan 0.000 0.450 530 V N -0.900 118.997 119.914 -0.028 0.000 3.111 530 V HA 0.150 4.252 4.120 -0.030 0.000 0.381 530 V C -0.148 175.897 176.094 -0.081 0.000 1.387 530 V CA -0.335 61.933 62.300 -0.054 0.000 1.550 530 V CB -0.931 30.866 31.823 -0.043 0.000 1.305 530 V HN 0.166 nan 8.190 nan 0.000 0.494 531 D N 0.973 121.323 120.400 -0.082 0.000 2.326 531 D HA 0.760 5.382 4.640 -0.030 0.000 0.248 531 D C 1.143 177.343 176.300 -0.166 0.000 1.001 531 D CA 0.103 54.045 54.000 -0.096 0.000 0.961 531 D CB 2.087 42.858 40.800 -0.048 0.000 1.183 531 D HN 0.181 nan 8.370 nan 0.000 0.502 532 A N 1.233 123.962 122.820 -0.153 0.000 1.969 532 A HA -0.155 4.147 4.320 -0.030 0.000 0.218 532 A C 1.356 178.830 177.584 -0.184 0.000 1.169 532 A CA 1.101 53.026 52.037 -0.188 0.000 0.635 532 A CB -0.604 18.364 19.000 -0.054 0.000 0.810 532 A HN 0.612 nan 8.150 nan 0.000 0.445 533 N N -0.230 118.428 118.700 -0.070 0.000 2.449 533 N HA 0.044 4.766 4.740 -0.030 0.000 0.191 533 N C 0.851 176.349 175.510 -0.020 0.000 1.161 533 N CA 1.030 54.086 53.050 0.010 0.000 0.863 533 N CB -0.439 38.067 38.487 0.032 0.000 0.980 533 N HN 0.200 nan 8.380 nan 0.000 0.458 534 S N -0.006 115.637 115.700 -0.096 0.000 2.470 534 S HA 0.205 4.657 4.470 -0.030 0.000 0.225 534 S C 0.785 175.286 174.600 -0.166 0.000 1.006 534 S CA -0.310 57.862 58.200 -0.045 0.000 0.934 534 S CB -0.002 63.192 63.200 -0.011 0.000 0.778 534 S HN 0.303 nan 8.310 nan 0.000 0.517 535 L N 2.544 123.451 121.223 -0.527 0.000 2.483 535 L HA 0.184 4.506 4.340 -0.030 0.000 0.275 535 L C 0.392 177.158 176.870 -0.174 0.000 1.220 535 L CA -0.040 54.181 54.840 -1.032 0.000 0.833 535 L CB 0.143 41.304 42.059 -1.496 0.000 1.102 535 L HN 0.190 nan 8.230 nan 0.000 0.490 536 N N -0.168 118.624 118.700 0.153 0.000 2.519 536 N HA 0.122 4.844 4.740 -0.030 0.000 0.291 536 N C 0.043 175.946 175.510 0.655 0.000 1.107 536 N CA -0.292 53.055 53.050 0.495 0.000 0.904 536 N CB 1.919 40.693 38.487 0.478 0.000 1.500 536 N HN 0.453 nan 8.380 nan 0.000 0.510 537 S N 1.870 117.872 115.700 0.503 0.000 2.440 537 S HA -0.098 4.354 4.470 -0.030 0.000 0.238 537 S C 1.392 176.113 174.600 0.201 0.000 1.010 537 S CA 0.695 59.117 58.200 0.369 0.000 0.972 537 S CB -0.084 63.261 63.200 0.242 0.000 0.774 537 S HN 0.661 nan 8.310 nan 0.000 0.501 538 N N 0.518 119.326 118.700 0.179 0.000 2.415 538 N HA -0.021 4.701 4.740 -0.030 0.000 0.176 538 N C -0.587 174.987 175.510 0.108 0.000 1.042 538 N CA 0.595 53.711 53.050 0.109 0.000 0.902 538 N CB 0.275 38.803 38.487 0.069 0.000 0.986 538 N HN 0.308 nan 8.380 nan 0.000 0.447 539 D N -0.314 120.205 120.400 0.198 0.000 2.467 539 D HA 0.327 4.950 4.640 -0.030 0.000 0.245 539 D C -0.396 176.021 176.300 0.194 0.000 1.038 539 D CA -0.501 53.569 54.000 0.117 0.000 1.038 539 D CB 2.185 42.978 40.800 -0.011 0.000 1.278 539 D HN -0.287 nan 8.370 nan 0.000 0.564 540 V N 0.554 120.495 119.914 0.045 0.000 2.612 540 V HA 0.507 4.609 4.120 -0.030 0.000 0.301 540 V C -0.583 175.549 176.094 0.064 0.000 1.046 540 V CA -0.586 61.798 62.300 0.140 0.000 0.946 540 V CB 0.956 32.803 31.823 0.041 0.000 1.003 540 V HN 0.350 nan 8.190 nan 0.000 0.459 541 F N 1.644 121.777 119.950 0.305 0.000 2.563 541 F HA 0.689 5.201 4.527 -0.024 0.000 0.316 541 F C -0.210 175.751 175.800 0.268 0.000 1.076 541 F CA -0.926 57.252 58.000 0.297 0.000 0.921 541 F CB 2.288 41.486 39.000 0.330 0.000 1.209 541 F HN 0.139 nan 8.300 nan 0.000 0.462 542 V N 4.246 124.407 119.914 0.412 0.000 2.378 542 V HA 0.326 4.428 4.120 -0.030 0.000 0.288 542 V C -0.572 175.758 176.094 0.395 0.000 1.016 542 V CA -0.698 61.804 62.300 0.336 0.000 0.840 542 V CB 1.793 33.733 31.823 0.197 0.000 0.994 542 V HN 0.587 nan 8.190 nan 0.000 0.431 543 L N 5.726 127.173 121.223 0.373 0.000 2.283 543 L HA 0.493 4.815 4.340 -0.030 0.000 0.281 543 L C 0.270 177.293 176.870 0.256 0.000 1.033 543 L CA -0.370 54.664 54.840 0.323 0.000 0.848 543 L CB 0.764 43.041 42.059 0.364 0.000 1.226 543 L HN 0.631 nan 8.230 nan 0.000 0.429 544 K N 6.077 126.616 120.400 0.232 0.000 2.276 544 K HA 0.416 4.719 4.320 -0.030 0.000 0.285 544 K C -0.898 175.774 176.600 0.121 0.000 1.062 544 K CA -0.514 55.869 56.287 0.159 0.000 0.918 544 K CB 0.800 33.410 32.500 0.184 0.000 1.055 544 K HN 0.596 nan 8.250 nan 0.000 0.477 545 L N 5.837 127.106 121.223 0.077 0.000 2.416 545 L HA 0.311 4.633 4.340 -0.030 0.000 0.262 545 L C -1.584 175.310 176.870 0.040 0.000 1.093 545 L CA -2.337 52.538 54.840 0.058 0.000 0.801 545 L CB 0.963 43.047 42.059 0.042 0.000 1.191 545 L HN 0.528 nan 8.230 nan 0.000 0.459 546 P HA -0.167 nan 4.420 nan 0.000 0.222 546 P C 0.789 178.097 177.300 0.014 0.000 1.147 546 P CA 0.849 63.964 63.100 0.025 0.000 0.790 546 P CB 0.071 31.784 31.700 0.022 0.000 0.780 547 Q N -1.116 118.688 119.800 0.008 0.000 2.373 547 Q HA 0.032 4.354 4.340 -0.030 0.000 0.206 547 Q C -0.269 175.724 176.000 -0.011 0.000 0.942 547 Q CA 0.063 55.865 55.803 -0.002 0.000 0.953 547 Q CB -0.755 27.980 28.738 -0.006 0.000 1.022 547 Q HN -0.005 nan 8.270 nan 0.000 0.502 548 N N 0.949 119.645 118.700 -0.007 0.000 2.756 548 N HA -0.148 4.574 4.740 -0.030 0.000 0.248 548 N C -1.172 174.319 175.510 -0.033 0.000 1.062 548 N CA 1.287 54.328 53.050 -0.016 0.000 0.696 548 N CB -1.336 37.140 38.487 -0.019 0.000 0.946 548 N HN 0.763 nan 8.380 nan 0.000 0.548 549 S N -2.680 112.996 115.700 -0.041 0.000 2.776 549 S HA 0.972 5.424 4.470 -0.030 0.000 0.292 549 S C 0.272 174.814 174.600 -0.097 0.000 1.187 549 S CA 0.118 58.270 58.200 -0.080 0.000 0.834 549 S CB 2.696 65.835 63.200 -0.101 0.000 1.199 549 S HN 0.950 nan 8.310 nan 0.000 0.514 550 G N -0.576 108.105 108.800 -0.199 0.000 2.344 550 G HA2 0.432 4.375 3.960 -0.030 0.000 0.282 550 G HA3 0.432 4.375 3.960 -0.030 0.000 0.282 550 G C -2.527 172.143 174.900 -0.384 0.000 1.281 550 G CA -0.725 44.227 45.100 -0.246 0.000 0.877 550 G HN 0.808 nan 8.290 nan 0.000 0.494 551 Y N -0.515 119.856 120.300 0.119 0.000 2.446 551 Y HA 0.710 5.238 4.550 -0.036 0.000 0.345 551 Y C 0.394 176.368 175.900 0.124 0.000 0.984 551 Y CA -0.790 57.372 58.100 0.104 0.000 1.058 551 Y CB 2.195 40.739 38.460 0.140 0.000 1.220 551 Y HN 0.388 nan 8.280 nan 0.000 0.455 552 I N 2.437 123.135 120.570 0.213 0.000 2.307 552 I HA 0.094 4.246 4.170 -0.030 0.000 0.289 552 I C -1.073 175.139 176.117 0.159 0.000 1.021 552 I CA -0.342 61.068 61.300 0.183 0.000 1.224 552 I CB 0.723 38.777 38.000 0.091 0.000 1.376 552 I HN 0.639 nan 8.210 nan 0.000 0.470 553 W N 8.318 129.619 121.300 0.001 0.000 2.288 553 W HA 0.497 5.149 4.660 -0.012 0.000 0.325 553 W C -0.931 175.590 176.519 0.003 0.000 1.019 553 W CA -0.621 56.633 57.345 -0.152 0.000 1.403 553 W CB 0.899 30.186 29.460 -0.288 0.000 1.226 553 W HN 0.122 nan 8.180 nan 0.000 0.391 554 V N 7.900 127.568 119.914 -0.409 0.000 2.405 554 V HA 0.362 4.464 4.120 -0.030 0.000 0.264 554 V C 1.193 176.832 176.094 -0.759 0.000 1.048 554 V CA -0.327 61.741 62.300 -0.388 0.000 0.966 554 V CB 0.040 31.716 31.823 -0.244 0.000 1.015 554 V HN 0.693 nan 8.190 nan 0.000 0.477 555 G N 3.791 112.222 108.800 -0.615 0.000 2.614 555 G HA2 0.148 4.091 3.960 -0.030 0.000 0.239 555 G HA3 0.148 4.091 3.960 -0.030 0.000 0.239 555 G C 0.743 175.475 174.900 -0.280 0.000 1.240 555 G CA -0.425 44.338 45.100 -0.561 0.000 0.842 555 G HN 0.742 nan 8.290 nan 0.000 0.584 556 K N 0.545 120.845 120.400 -0.166 0.000 2.211 556 K HA -0.049 4.254 4.320 -0.030 0.000 0.203 556 K C 1.852 178.431 176.600 -0.035 0.000 1.050 556 K CA 1.077 57.316 56.287 -0.081 0.000 0.945 556 K CB 0.156 32.647 32.500 -0.015 0.000 0.732 556 K HN 0.461 nan 8.250 nan 0.000 0.451 557 G N 0.320 109.116 108.800 -0.006 0.000 4.098 557 G HA2 0.395 4.338 3.960 -0.030 0.000 0.300 557 G HA3 0.395 4.338 3.960 -0.030 0.000 0.300 557 G C -0.484 174.422 174.900 0.010 0.000 1.187 557 G CA -0.304 44.806 45.100 0.016 0.000 0.964 557 G HN 0.171 nan 8.290 nan 0.000 0.559 558 A N 0.773 123.582 122.820 -0.019 0.000 2.306 558 A HA 0.752 5.054 4.320 -0.030 0.000 0.314 558 A C 0.725 178.293 177.584 -0.025 0.000 1.164 558 A CA -0.283 51.742 52.037 -0.019 0.000 0.822 558 A CB 0.819 19.797 19.000 -0.036 0.000 1.130 558 A HN 0.729 nan 8.150 nan 0.000 0.496 559 S N 1.114 116.801 115.700 -0.022 0.000 2.617 559 S HA 0.254 4.706 4.470 -0.030 0.000 0.269 559 S C 0.862 175.443 174.600 -0.031 0.000 1.292 559 S CA -0.101 58.084 58.200 -0.025 0.000 1.010 559 S CB 1.127 64.312 63.200 -0.024 0.000 0.944 559 S HN 0.761 nan 8.310 nan 0.000 0.536 560 Q N 0.839 120.621 119.800 -0.030 0.000 2.124 560 Q HA -0.133 4.189 4.340 -0.030 0.000 0.202 560 Q C 1.539 177.520 176.000 -0.033 0.000 0.977 560 Q CA 2.018 57.803 55.803 -0.031 0.000 0.850 560 Q CB -0.628 28.093 28.738 -0.028 0.000 0.901 560 Q HN 0.874 nan 8.270 nan 0.000 0.429 561 E N 0.254 120.433 120.200 -0.036 0.000 2.153 561 E HA -0.173 4.159 4.350 -0.030 0.000 0.194 561 E C 1.815 178.387 176.600 -0.046 0.000 0.988 561 E CA 1.422 57.796 56.400 -0.043 0.000 0.811 561 E CB -0.065 29.607 29.700 -0.046 0.000 0.746 561 E HN 0.522 nan 8.360 nan 0.000 0.466 562 E N 0.326 120.501 120.200 -0.042 0.000 2.152 562 E HA -0.166 4.166 4.350 -0.030 0.000 0.192 562 E C 1.877 178.457 176.600 -0.033 0.000 0.983 562 E CA 0.686 57.060 56.400 -0.043 0.000 0.818 562 E CB 0.051 29.727 29.700 -0.040 0.000 0.758 562 E HN 0.274 nan 8.360 nan 0.000 0.467 563 E N 0.811 120.994 120.200 -0.029 0.000 2.106 563 E HA -0.155 4.177 4.350 -0.030 0.000 0.192 563 E C 1.785 178.376 176.600 -0.015 0.000 0.984 563 E CA 0.824 57.212 56.400 -0.021 0.000 0.806 563 E CB 0.219 29.902 29.700 -0.027 0.000 0.750 563 E HN 0.039 nan 8.360 nan 0.000 0.458 564 K N -0.503 119.885 120.400 -0.021 0.000 2.057 564 K HA -0.111 4.191 4.320 -0.030 0.000 0.207 564 K C 2.099 178.699 176.600 0.000 0.000 1.049 564 K CA 1.119 57.398 56.287 -0.014 0.000 0.931 564 K CB -0.251 32.232 32.500 -0.029 0.000 0.714 564 K HN 0.174 nan 8.250 nan 0.000 0.440 565 G N 1.006 109.791 108.800 -0.025 0.000 2.446 565 G HA2 -0.298 3.644 3.960 -0.030 0.000 0.217 565 G HA3 -0.298 3.644 3.960 -0.030 0.000 0.217 565 G C 1.585 176.496 174.900 0.018 0.000 1.168 565 G CA 1.072 46.159 45.100 -0.021 0.000 0.771 565 G HN 0.374 nan 8.290 nan 0.000 0.551 566 A N 1.180 124.000 122.820 -0.000 0.000 1.873 566 A HA -0.135 4.167 4.320 -0.030 0.000 0.218 566 A C 2.154 179.739 177.584 0.001 0.000 1.193 566 A CA 2.141 54.181 52.037 0.005 0.000 0.629 566 A CB -0.618 18.395 19.000 0.022 0.000 0.826 566 A HN 0.459 nan 8.150 nan 0.000 0.447 567 E N -2.071 118.136 120.200 0.011 0.000 2.209 567 E HA -0.209 4.123 4.350 -0.030 0.000 0.196 567 E C 1.747 178.350 176.600 0.004 0.000 0.993 567 E CA 1.392 57.793 56.400 0.002 0.000 0.819 567 E CB -0.270 29.434 29.700 0.006 0.000 0.745 567 E HN 0.821 nan 8.360 nan 0.000 0.477 568 Y N 0.724 120.968 120.300 -0.092 0.000 2.206 568 Y HA -0.195 4.332 4.550 -0.037 0.000 0.292 568 Y C 2.066 177.882 175.900 -0.141 0.000 1.123 568 Y CA 1.150 59.185 58.100 -0.108 0.000 1.142 568 Y CB -0.100 38.292 38.460 -0.112 0.000 1.006 568 Y HN -0.133 nan 8.280 nan 0.000 0.518 569 V N 0.571 120.415 119.914 -0.116 0.000 2.332 569 V HA -0.306 3.797 4.120 -0.030 0.000 0.248 569 V C 2.686 178.599 176.094 -0.302 0.000 1.055 569 V CA 1.697 63.825 62.300 -0.286 0.000 1.038 569 V CB -2.092 29.512 31.823 -0.364 0.000 0.651 569 V HN 0.491 nan 8.190 nan 0.000 0.450 570 A N 1.707 124.407 122.820 -0.200 0.000 1.903 570 A HA -0.293 4.009 4.320 -0.030 0.000 0.219 570 A C 2.568 180.046 177.584 -0.175 0.000 1.191 570 A CA 3.180 55.127 52.037 -0.150 0.000 0.638 570 A CB -1.100 17.846 19.000 -0.089 0.000 0.823 570 A HN 0.801 nan 8.150 nan 0.000 0.451 571 S N -0.800 114.766 115.700 -0.223 0.000 2.428 571 S HA -0.058 4.394 4.470 -0.030 0.000 0.230 571 S C 1.675 176.112 174.600 -0.273 0.000 1.014 571 S CA 1.253 59.314 58.200 -0.233 0.000 0.957 571 S CB -0.684 62.365 63.200 -0.251 0.000 0.784 571 S HN 0.276 nan 8.310 nan 0.000 0.499 572 V N 1.956 121.652 119.914 -0.364 0.000 2.379 572 V HA 0.035 4.138 4.120 -0.030 0.000 0.245 572 V C 2.237 178.220 176.094 -0.185 0.000 1.044 572 V CA 1.351 63.468 62.300 -0.305 0.000 1.036 572 V CB -0.784 30.827 31.823 -0.353 0.000 0.664 572 V HN 0.464 nan 8.190 nan 0.000 0.453 573 L N -0.641 120.473 121.223 -0.181 0.000 2.610 573 L HA 0.093 4.415 4.340 -0.030 0.000 0.232 573 L C 0.862 177.682 176.870 -0.083 0.000 1.149 573 L CA 0.304 55.078 54.840 -0.110 0.000 0.872 573 L CB -0.674 41.317 42.059 -0.114 0.000 0.992 573 L HN 0.288 nan 8.230 nan 0.000 0.447 574 K N -0.245 120.093 120.400 -0.103 0.000 3.419 574 K HA -0.227 4.075 4.320 -0.030 0.000 0.272 574 K C -0.468 176.094 176.600 -0.064 0.000 0.973 574 K CA 0.247 56.485 56.287 -0.081 0.000 0.749 574 K CB -1.608 30.854 32.500 -0.064 0.000 1.403 574 K HN 0.360 nan 8.250 nan 0.000 0.456 575 C N 1.263 120.521 119.300 -0.071 0.000 2.345 575 C HA 0.383 4.825 4.460 -0.030 0.000 0.323 575 C C 0.102 175.057 174.990 -0.059 0.000 1.276 575 C CA -1.018 57.967 59.018 -0.054 0.000 1.543 575 C CB 0.698 28.412 27.740 -0.043 0.000 2.211 575 C HN 0.505 nan 8.230 nan 0.000 0.493 576 K N 4.435 124.799 120.400 -0.059 0.000 2.250 576 K HA 0.346 4.648 4.320 -0.030 0.000 0.285 576 K C 0.406 176.957 176.600 -0.083 0.000 1.097 576 K CA 0.128 56.376 56.287 -0.065 0.000 0.913 576 K CB 0.425 32.887 32.500 -0.062 0.000 1.179 576 K HN 0.883 nan 8.250 nan 0.000 0.462 577 T N 1.515 116.027 114.554 -0.070 0.000 2.907 577 T HA 0.425 4.757 4.350 -0.030 0.000 0.284 577 T C -0.401 174.254 174.700 -0.075 0.000 1.004 577 T CA -1.025 61.031 62.100 -0.073 0.000 1.063 577 T CB 1.265 70.117 68.868 -0.026 0.000 0.992 577 T HN 0.398 nan 8.240 nan 0.000 0.483 578 L N 2.059 123.224 121.223 -0.097 0.000 2.322 578 L HA 0.566 4.888 4.340 -0.030 0.000 0.281 578 L C 0.232 177.122 176.870 0.032 0.000 1.014 578 L CA -0.849 53.965 54.840 -0.043 0.000 0.815 578 L CB 1.518 43.535 42.059 -0.069 0.000 1.247 578 L HN 0.770 nan 8.230 nan 0.000 0.421 579 R N 6.100 126.610 120.500 0.017 0.000 2.202 579 R HA 0.546 4.868 4.340 -0.030 0.000 0.334 579 R C -0.992 175.299 176.300 -0.015 0.000 1.036 579 R CA -0.430 55.673 56.100 0.005 0.000 0.878 579 R CB 0.322 30.611 30.300 -0.018 0.000 1.067 579 R HN 0.763 nan 8.270 nan 0.000 0.457 580 I N 0.097 120.636 120.570 -0.051 0.000 2.740 580 I HA 0.494 4.646 4.170 -0.030 0.000 0.303 580 I C -0.888 175.072 176.117 -0.261 0.000 1.044 580 I CA -1.155 60.063 61.300 -0.136 0.000 1.064 580 I CB 2.206 40.087 38.000 -0.198 0.000 1.249 580 I HN 0.498 nan 8.210 nan 0.000 0.433 581 Q N 2.450 122.092 119.800 -0.264 0.000 2.266 581 Q HA 0.288 4.610 4.340 -0.030 0.000 0.261 581 Q C -0.676 175.081 176.000 -0.405 0.000 0.985 581 Q CA -0.783 54.807 55.803 -0.354 0.000 0.873 581 Q CB 1.931 30.547 28.738 -0.203 0.000 1.306 581 Q HN 0.737 nan 8.270 nan 0.000 0.447 582 E N 1.046 120.887 120.200 -0.597 0.000 2.480 582 E HA 0.081 4.413 4.350 -0.030 0.000 0.258 582 E C 0.396 177.001 176.600 0.007 0.000 0.984 582 E CA 1.251 57.476 56.400 -0.292 0.000 0.930 582 E CB -0.106 29.384 29.700 -0.350 0.000 0.936 582 E HN 0.815 nan 8.360 nan 0.000 0.466 583 G N 4.491 113.410 108.800 0.198 0.000 2.258 583 G HA2 -0.273 3.669 3.960 -0.030 0.000 0.233 583 G HA3 -0.273 3.669 3.960 -0.030 0.000 0.233 583 G C 0.688 175.672 174.900 0.139 0.000 1.006 583 G CA 0.300 45.509 45.100 0.182 0.000 0.620 583 G HN 0.577 nan 8.290 nan 0.000 0.511 584 E N 1.188 121.431 120.200 0.071 0.000 2.585 584 E HA 0.399 4.731 4.350 -0.030 0.000 0.206 584 E C 0.082 176.688 176.600 0.011 0.000 1.007 584 E CA -0.126 56.296 56.400 0.037 0.000 1.028 584 E CB 0.345 30.038 29.700 -0.013 0.000 1.087 584 E HN 0.652 nan 8.360 nan 0.000 0.455 585 E N 2.136 122.364 120.200 0.047 0.000 2.376 585 E HA 0.092 4.425 4.350 -0.030 0.000 0.266 585 E C -1.945 174.645 176.600 -0.017 0.000 1.009 585 E CA -1.284 55.052 56.400 -0.108 0.000 0.902 585 E CB 0.120 29.677 29.700 -0.238 0.000 0.972 585 E HN 0.100 nan 8.360 nan 0.000 0.439 586 P HA 0.024 nan 4.420 nan 0.000 0.275 586 P C 0.096 177.417 177.300 0.035 0.000 1.266 586 P CA -0.230 62.875 63.100 0.008 0.000 0.793 586 P CB 0.855 32.566 31.700 0.018 0.000 1.074 587 E N -0.430 119.838 120.200 0.114 0.000 2.371 587 E HA -0.120 4.213 4.350 -0.030 0.000 0.194 587 E C 1.770 178.446 176.600 0.126 0.000 1.012 587 E CA 0.808 57.326 56.400 0.196 0.000 0.860 587 E CB -0.272 29.532 29.700 0.174 0.000 0.811 587 E HN 0.545 nan 8.360 nan 0.000 0.502 588 E N -1.041 119.198 120.200 0.064 0.000 2.285 588 E HA -0.135 4.197 4.350 -0.030 0.000 0.194 588 E C 1.541 178.103 176.600 -0.064 0.000 0.997 588 E CA 0.364 56.800 56.400 0.060 0.000 0.845 588 E CB -0.176 29.613 29.700 0.148 0.000 0.782 588 E HN 0.389 nan 8.360 nan 0.000 0.491 589 F N -0.316 119.336 119.950 -0.497 0.000 2.134 589 F HA -0.182 4.329 4.527 -0.026 0.000 0.299 589 F C 1.341 176.811 175.800 -0.551 0.000 1.097 589 F CA 1.650 59.141 58.000 -0.847 0.000 1.264 589 F CB -0.141 38.130 39.000 -1.214 0.000 1.001 589 F HN 0.092 nan 8.300 nan 0.000 0.479 590 W N 0.366 121.519 121.300 -0.246 0.000 2.418 590 W HA -0.098 4.546 4.660 -0.027 0.000 0.292 590 W C 2.104 178.480 176.519 -0.238 0.000 1.213 590 W CA 0.761 57.933 57.345 -0.289 0.000 1.283 590 W CB -0.735 28.654 29.460 -0.118 0.000 1.119 590 W HN -0.046 nan 8.180 nan 0.000 0.542 591 N N -0.002 118.731 118.700 0.055 0.000 2.223 591 N HA -0.149 4.573 4.740 -0.030 0.000 0.185 591 N C 1.616 177.104 175.510 -0.037 0.000 1.016 591 N CA 1.860 54.922 53.050 0.020 0.000 0.863 591 N CB -0.495 38.017 38.487 0.041 0.000 0.983 591 N HN -0.088 nan 8.380 nan 0.000 0.429 592 S N -0.105 115.535 115.700 -0.100 0.000 2.461 592 S HA 0.125 4.577 4.470 -0.030 0.000 0.228 592 S C 1.513 176.015 174.600 -0.163 0.000 1.005 592 S CA 0.445 58.586 58.200 -0.098 0.000 0.942 592 S CB 0.049 63.217 63.200 -0.052 0.000 0.776 592 S HN 0.264 nan 8.310 nan 0.000 0.514 593 L N 0.912 121.974 121.223 -0.268 0.000 2.591 593 L HA 0.248 4.570 4.340 -0.030 0.000 0.228 593 L C 1.337 178.131 176.870 -0.126 0.000 1.133 593 L CA 0.158 54.847 54.840 -0.252 0.000 0.880 593 L CB -0.449 41.366 42.059 -0.407 0.000 1.033 593 L HN 0.446 nan 8.230 nan 0.000 0.450 594 G N 0.384 109.136 108.800 -0.080 0.000 2.248 594 G HA2 0.017 3.959 3.960 -0.030 0.000 0.263 594 G HA3 0.017 3.959 3.960 -0.030 0.000 0.263 594 G C 0.460 175.343 174.900 -0.029 0.000 1.082 594 G CA 0.033 45.108 45.100 -0.041 0.000 0.863 594 G HN 0.812 nan 8.290 nan 0.000 0.495 595 G N -1.247 107.549 108.800 -0.007 0.000 2.697 595 G HA2 0.264 4.206 3.960 -0.030 0.000 0.686 595 G HA3 0.264 4.206 3.960 -0.030 0.000 0.686 595 G C -0.323 174.555 174.900 -0.036 0.000 1.179 595 G CA 0.121 45.213 45.100 -0.013 0.000 0.765 595 G HN 1.094 nan 8.290 nan 0.000 0.649 596 K N 1.190 121.482 120.400 -0.179 0.000 2.310 596 K HA 0.423 4.725 4.320 -0.030 0.000 0.290 596 K C 0.370 176.773 176.600 -0.328 0.000 1.077 596 K CA -0.004 55.963 56.287 -0.533 0.000 0.922 596 K CB 0.151 31.974 32.500 -1.128 0.000 1.057 596 K HN 0.483 nan 8.250 nan 0.000 0.479 597 K N 2.464 122.739 120.400 -0.208 0.000 2.306 597 K HA 0.220 4.523 4.320 -0.030 0.000 0.236 597 K C -1.178 175.422 176.600 0.000 0.000 1.013 597 K CA -1.008 55.226 56.287 -0.088 0.000 0.857 597 K CB 1.095 33.569 32.500 -0.043 0.000 1.214 597 K HN 0.473 nan 8.250 nan 0.000 0.449 598 D N 2.084 122.489 120.400 0.008 0.000 2.363 598 D HA 0.070 4.692 4.640 -0.030 0.000 0.263 598 D C -0.424 175.932 176.300 0.095 0.000 1.258 598 D CA 0.486 54.501 54.000 0.025 0.000 0.907 598 D CB -0.067 40.726 40.800 -0.011 0.000 1.107 598 D HN 0.306 nan 8.370 nan 0.000 0.495 599 Y N 0.242 120.517 120.300 -0.041 0.000 2.862 599 Y HA 0.595 5.124 4.550 -0.036 0.000 0.347 599 Y C -0.148 175.750 175.900 -0.004 0.000 1.234 599 Y CA -1.286 56.793 58.100 -0.036 0.000 1.204 599 Y CB 0.348 38.768 38.460 -0.066 0.000 1.464 599 Y HN -0.077 nan 8.280 nan 0.000 0.710 600 Q N 0.488 120.300 119.800 0.020 0.000 2.390 600 Q HA 0.344 4.666 4.340 -0.030 0.000 0.249 600 Q C -0.378 175.523 176.000 -0.165 0.000 0.996 600 Q CA -0.064 55.689 55.803 -0.084 0.000 0.899 600 Q CB 1.489 30.181 28.738 -0.076 0.000 1.216 600 Q HN 0.785 nan 8.270 nan 0.000 0.465 601 T N -0.136 114.274 114.554 -0.241 0.000 3.594 601 T HA 0.134 4.467 4.350 -0.030 0.000 0.315 601 T C -0.081 174.579 174.700 -0.067 0.000 0.912 601 T CA -0.184 61.802 62.100 -0.190 0.000 0.985 601 T CB 0.238 68.838 68.868 -0.446 0.000 1.201 601 T HN 0.446 nan 8.240 nan 0.000 0.569 602 S N 2.626 118.320 115.700 -0.011 0.000 2.549 602 S HA 0.238 4.690 4.470 -0.030 0.000 0.286 602 S C -1.157 173.501 174.600 0.095 0.000 1.314 602 S CA -0.979 57.255 58.200 0.056 0.000 1.062 602 S CB 0.920 64.190 63.200 0.118 0.000 0.865 602 S HN 0.214 nan 8.310 nan 0.000 0.498 603 P HA -0.250 nan 4.420 nan 0.000 0.230 603 P C 1.500 178.881 177.300 0.136 0.000 1.124 603 P CA 1.249 64.407 63.100 0.097 0.000 0.985 603 P CB -0.111 31.643 31.700 0.090 0.000 0.774 604 L N -1.539 119.803 121.223 0.198 0.000 2.043 604 L HA -0.183 4.139 4.340 -0.030 0.000 0.212 604 L C 2.447 179.452 176.870 0.224 0.000 1.075 604 L CA 1.792 56.787 54.840 0.259 0.000 0.752 604 L CB -1.094 41.205 42.059 0.400 0.000 0.891 604 L HN -0.091 nan 8.230 nan 0.000 0.432 605 L N -0.987 120.353 121.223 0.196 0.000 2.201 605 L HA -0.159 4.163 4.340 -0.030 0.000 0.212 605 L C 2.293 179.226 176.870 0.105 0.000 1.105 605 L CA 0.817 55.734 54.840 0.128 0.000 0.775 605 L CB -0.536 41.543 42.059 0.032 0.000 0.913 605 L HN 0.356 nan 8.230 nan 0.000 0.440 606 E N -0.019 120.240 120.200 0.098 0.000 1.984 606 E HA -0.150 4.182 4.350 -0.030 0.000 0.203 606 E C 0.887 177.526 176.600 0.065 0.000 0.998 606 E CA 1.466 57.914 56.400 0.079 0.000 0.865 606 E CB -0.437 29.306 29.700 0.071 0.000 0.806 606 E HN 0.446 nan 8.360 nan 0.000 0.504 607 T N -0.566 114.027 114.554 0.065 0.000 2.937 607 T HA -0.096 4.236 4.350 -0.030 0.000 0.316 607 T C 0.863 175.599 174.700 0.060 0.000 1.079 607 T CA -0.181 61.951 62.100 0.053 0.000 1.131 607 T CB 1.201 70.102 68.868 0.055 0.000 1.000 607 T HN 0.176 nan 8.240 nan 0.000 0.549 608 Q N 1.249 121.074 119.800 0.042 0.000 2.449 608 Q HA -0.055 4.268 4.340 -0.030 0.000 0.214 608 Q C 1.154 177.187 176.000 0.056 0.000 0.986 608 Q CA 0.464 56.292 55.803 0.040 0.000 0.893 608 Q CB -0.639 28.111 28.738 0.020 0.000 0.940 608 Q HN 0.979 nan 8.270 nan 0.000 0.477 609 A N 2.574 125.434 122.820 0.066 0.000 2.573 609 A HA -0.136 4.166 4.320 -0.030 0.000 0.266 609 A C 0.527 178.164 177.584 0.088 0.000 1.007 609 A CA 1.043 53.123 52.037 0.072 0.000 0.878 609 A CB -0.149 18.908 19.000 0.095 0.000 0.886 609 A HN 0.471 nan 8.150 nan 0.000 0.507 610 E N 2.517 122.747 120.200 0.050 0.000 2.869 610 E HA 0.066 4.399 4.350 -0.030 0.000 0.207 610 E C -0.724 175.862 176.600 -0.023 0.000 0.986 610 E CA -0.244 56.182 56.400 0.043 0.000 1.131 610 E CB -0.028 29.692 29.700 0.033 0.000 1.098 610 E HN 0.656 nan 8.360 nan 0.000 0.459 611 D N 0.913 121.288 120.400 -0.042 0.000 2.144 611 D HA -0.138 4.484 4.640 -0.030 0.000 0.199 611 D C 0.147 176.333 176.300 -0.191 0.000 0.984 611 D CA 1.365 55.303 54.000 -0.103 0.000 0.834 611 D CB -0.103 40.643 40.800 -0.090 0.000 0.955 611 D HN 0.432 nan 8.370 nan 0.000 0.465 612 H N 0.722 119.553 119.070 -0.398 0.000 2.866 612 H HA 0.258 4.796 4.556 -0.030 0.000 0.287 612 H C -2.403 172.809 175.328 -0.194 0.000 1.106 612 H CA -1.786 53.996 56.048 -0.443 0.000 1.396 612 H CB 1.220 30.382 29.762 -1.001 0.000 1.469 612 H HN -0.175 nan 8.280 nan 0.000 0.500 613 P HA 0.110 nan 4.420 nan 0.000 0.270 613 P C -2.687 174.542 177.300 -0.118 0.000 1.223 613 P CA -1.418 61.612 63.100 -0.117 0.000 0.785 613 P CB 0.359 31.989 31.700 -0.115 0.000 0.923 614 P HA 0.195 nan 4.420 nan 0.000 0.271 614 P C -0.485 176.852 177.300 0.060 0.000 1.216 614 P CA 0.233 63.288 63.100 -0.075 0.000 0.776 614 P CB 0.754 32.379 31.700 -0.126 0.000 0.881 615 R N 1.629 122.120 120.500 -0.014 0.000 2.575 615 R HA 0.597 4.919 4.340 -0.030 0.000 0.293 615 R C -0.895 175.149 176.300 -0.427 0.000 0.983 615 R CA -1.042 54.958 56.100 -0.166 0.000 0.887 615 R CB 1.733 31.963 30.300 -0.116 0.000 1.184 615 R HN 0.348 nan 8.270 nan 0.000 0.445 616 L N 3.165 123.942 121.223 -0.743 0.000 2.322 616 L HA 0.518 4.840 4.340 -0.030 0.000 0.281 616 L C -1.603 174.884 176.870 -0.639 0.000 1.014 616 L CA -0.464 53.949 54.840 -0.712 0.000 0.815 616 L CB 1.044 42.429 42.059 -1.123 0.000 1.247 616 L HN 0.495 nan 8.230 nan 0.000 0.421 617 Y N 2.350 122.572 120.300 -0.131 0.000 2.446 617 Y HA 0.686 5.219 4.550 -0.028 0.000 0.345 617 Y C 0.661 176.538 175.900 -0.037 0.000 0.984 617 Y CA -0.875 57.174 58.100 -0.084 0.000 1.058 617 Y CB 2.199 40.601 38.460 -0.097 0.000 1.220 617 Y HN 0.674 nan 8.280 nan 0.000 0.455 618 G N 1.408 110.271 108.800 0.106 0.000 2.377 618 G HA2 0.462 4.404 3.960 -0.030 0.000 0.316 618 G HA3 0.462 4.404 3.960 -0.030 0.000 0.316 618 G C -1.199 173.714 174.900 0.022 0.000 1.115 618 G CA -0.432 44.710 45.100 0.070 0.000 0.952 618 G HN 0.765 nan 8.290 nan 0.000 0.441 619 C N 2.161 121.485 119.300 0.039 0.000 2.264 619 C HA 0.807 5.249 4.460 -0.030 0.000 0.324 619 C C 0.646 175.621 174.990 -0.025 0.000 1.267 619 C CA -0.813 58.161 59.018 -0.072 0.000 1.618 619 C CB -0.148 27.660 27.740 0.113 0.000 2.278 619 C HN 0.712 nan 8.230 nan 0.000 0.499 620 S N 1.550 117.139 115.700 -0.185 0.000 2.618 620 S HA 0.603 5.055 4.470 -0.030 0.000 0.277 620 S C -0.189 174.390 174.600 -0.035 0.000 1.138 620 S CA -0.625 57.556 58.200 -0.032 0.000 0.844 620 S CB 1.076 64.266 63.200 -0.017 0.000 1.127 620 S HN 0.924 nan 8.310 nan 0.000 0.474 621 N N 0.540 119.297 118.700 0.095 0.000 2.305 621 N HA 0.179 4.901 4.740 -0.030 0.000 0.248 621 N C 0.775 176.325 175.510 0.067 0.000 1.290 621 N CA -0.489 52.631 53.050 0.117 0.000 0.873 621 N CB 0.124 38.749 38.487 0.231 0.000 1.261 621 N HN 0.587 nan 8.380 nan 0.000 0.504 622 K N 0.090 120.514 120.400 0.041 0.000 2.362 622 K HA -0.066 4.236 4.320 -0.030 0.000 0.200 622 K C 1.018 177.633 176.600 0.024 0.000 1.046 622 K CA 1.654 57.960 56.287 0.032 0.000 0.952 622 K CB -0.251 32.265 32.500 0.027 0.000 0.753 622 K HN 0.208 nan 8.250 nan 0.000 0.466 623 T N -3.461 111.104 114.554 0.019 0.000 3.144 623 T HA 0.409 4.742 4.350 -0.030 0.000 0.249 623 T C 1.306 176.020 174.700 0.022 0.000 1.089 623 T CA -0.054 62.054 62.100 0.015 0.000 0.989 623 T CB 0.483 69.353 68.868 0.003 0.000 0.992 623 T HN 0.503 nan 8.240 nan 0.000 0.540 624 G N 1.893 110.714 108.800 0.034 0.000 3.922 624 G HA2 -0.220 3.722 3.960 -0.030 0.000 0.208 624 G HA3 -0.220 3.722 3.960 -0.030 0.000 0.208 624 G C 0.179 175.114 174.900 0.059 0.000 1.491 624 G CA -0.564 44.560 45.100 0.040 0.000 1.017 624 G HN 0.563 nan 8.290 nan 0.000 0.603 625 R N 0.585 121.118 120.500 0.055 0.000 2.582 625 R HA 0.503 4.825 4.340 -0.030 0.000 0.271 625 R C -0.413 175.956 176.300 0.114 0.000 1.078 625 R CA -0.854 55.294 56.100 0.080 0.000 1.127 625 R CB 0.106 30.438 30.300 0.053 0.000 1.038 625 R HN 0.355 nan 8.270 nan 0.000 0.500 626 F N 3.571 123.524 119.950 0.005 0.000 2.438 626 F HA 0.219 4.728 4.527 -0.030 0.000 0.360 626 F C -0.147 175.656 175.800 0.005 0.000 1.118 626 F CA -0.588 57.416 58.000 0.006 0.000 1.164 626 F CB 0.480 39.481 39.000 0.002 0.000 1.131 626 F HN 0.139 nan 8.300 nan 0.000 0.527 627 V N 6.047 125.637 119.914 -0.541 0.000 2.540 627 V HA 0.583 4.685 4.120 -0.030 0.000 0.302 627 V C -0.432 175.319 176.094 -0.572 0.000 1.035 627 V CA -0.945 61.094 62.300 -0.434 0.000 0.873 627 V CB 1.508 33.219 31.823 -0.186 0.000 0.992 627 V HN 0.656 nan 8.190 nan 0.000 0.428 628 I N 4.967 125.283 120.570 -0.424 0.000 2.321 628 I HA 0.571 4.723 4.170 -0.030 0.000 0.291 628 I C 0.117 176.173 176.117 -0.102 0.000 0.998 628 I CA -0.174 60.962 61.300 -0.272 0.000 1.227 628 I CB 1.456 39.326 38.000 -0.217 0.000 1.368 628 I HN 0.983 nan 8.210 nan 0.000 0.466 629 E N 5.475 125.660 120.200 -0.025 0.000 2.293 629 E HA 0.427 4.759 4.350 -0.030 0.000 0.270 629 E C -1.127 175.536 176.600 0.105 0.000 0.879 629 E CA -0.946 55.477 56.400 0.038 0.000 0.756 629 E CB 2.136 31.832 29.700 -0.006 0.000 1.208 629 E HN 0.492 nan 8.360 nan 0.000 0.428 630 E N 3.060 123.321 120.200 0.100 0.000 2.354 630 E HA 0.122 4.454 4.350 -0.030 0.000 0.269 630 E C -0.211 176.329 176.600 -0.101 0.000 1.036 630 E CA -0.732 55.625 56.400 -0.072 0.000 0.876 630 E CB 0.721 30.349 29.700 -0.120 0.000 1.009 630 E HN 0.445 nan 8.360 nan 0.000 0.416 631 I N 6.667 127.136 120.570 -0.170 0.000 2.452 631 I HA 0.139 4.291 4.170 -0.030 0.000 0.287 631 I C -1.885 174.200 176.117 -0.054 0.000 1.079 631 I CA -2.171 59.078 61.300 -0.084 0.000 1.387 631 I CB -0.012 37.943 38.000 -0.076 0.000 1.404 631 I HN 0.387 nan 8.210 nan 0.000 0.522 632 P HA 0.447 nan 4.420 nan 0.000 0.282 632 P C 0.267 177.579 177.300 0.020 0.000 1.249 632 P CA 0.245 63.341 63.100 -0.005 0.000 0.806 632 P CB 1.407 33.105 31.700 -0.004 0.000 0.984 633 G N 2.115 110.922 108.800 0.012 0.000 2.593 633 G HA2 -0.151 3.792 3.960 -0.030 0.000 0.237 633 G HA3 -0.151 3.792 3.960 -0.030 0.000 0.237 633 G C -0.675 174.230 174.900 0.008 0.000 1.312 633 G CA -0.593 44.509 45.100 0.004 0.000 0.896 633 G HN 0.696 nan 8.290 nan 0.000 0.574 634 E N 0.427 120.603 120.200 -0.040 0.000 2.392 634 E HA 0.430 4.762 4.350 -0.030 0.000 0.264 634 E C 0.065 176.637 176.600 -0.046 0.000 1.024 634 E CA 0.496 56.818 56.400 -0.129 0.000 0.903 634 E CB 0.537 30.159 29.700 -0.129 0.000 0.963 634 E HN 0.692 nan 8.360 nan 0.000 0.432 635 F N -0.723 119.202 119.950 -0.042 0.000 2.507 635 F HA 0.714 5.229 4.527 -0.021 0.000 0.327 635 F C 0.043 175.889 175.800 0.077 0.000 1.068 635 F CA -0.890 57.106 58.000 -0.006 0.000 0.965 635 F CB 1.404 40.381 39.000 -0.038 0.000 1.192 635 F HN 0.362 nan 8.300 nan 0.000 0.476 636 T N -1.937 112.862 114.554 0.408 0.000 2.716 636 T HA 0.256 4.588 4.350 -0.030 0.000 0.286 636 T C 0.555 175.502 174.700 0.411 0.000 1.052 636 T CA -0.652 61.705 62.100 0.428 0.000 1.024 636 T CB 1.605 70.560 68.868 0.146 0.000 1.349 636 T HN 0.831 nan 8.240 nan 0.000 0.525 637 Q N -0.015 119.845 119.800 0.100 0.000 2.112 637 Q HA -0.214 4.108 4.340 -0.030 0.000 0.206 637 Q C 0.972 176.879 176.000 -0.156 0.000 0.987 637 Q CA 2.260 57.876 55.803 -0.313 0.000 0.858 637 Q CB -0.328 28.031 28.738 -0.631 0.000 0.905 637 Q HN 0.638 nan 8.270 nan 0.000 0.420 638 D N 0.217 120.561 120.400 -0.094 0.000 2.348 638 D HA -0.093 4.529 4.640 -0.030 0.000 0.216 638 D C 0.805 177.127 176.300 0.037 0.000 0.970 638 D CA 0.586 54.568 54.000 -0.030 0.000 0.889 638 D CB -0.090 40.663 40.800 -0.078 0.000 0.912 638 D HN 0.277 nan 8.370 nan 0.000 0.524 639 D N -0.054 120.382 120.400 0.060 0.000 2.317 639 D HA -0.017 4.605 4.640 -0.030 0.000 0.211 639 D C 0.600 176.911 176.300 0.019 0.000 0.966 639 D CA 0.163 54.203 54.000 0.068 0.000 0.876 639 D CB 0.226 41.106 40.800 0.135 0.000 0.927 639 D HN 0.260 nan 8.370 nan 0.000 0.519 640 L N 1.626 122.808 121.223 -0.068 0.000 2.515 640 L HA 0.155 4.477 4.340 -0.030 0.000 0.281 640 L C 0.583 177.383 176.870 -0.117 0.000 1.131 640 L CA -0.578 54.068 54.840 -0.325 0.000 0.905 640 L CB 0.340 41.810 42.059 -0.981 0.000 1.246 640 L HN -0.145 nan 8.230 nan 0.000 0.463 641 A N 3.164 126.016 122.820 0.053 0.000 2.473 641 A HA 0.018 4.320 4.320 -0.030 0.000 0.282 641 A C 1.387 179.125 177.584 0.256 0.000 1.163 641 A CA -0.212 51.911 52.037 0.144 0.000 0.827 641 A CB -0.060 19.015 19.000 0.125 0.000 1.098 641 A HN 0.904 nan 8.150 nan 0.000 0.515 642 E N 2.014 122.326 120.200 0.187 0.000 2.187 642 E HA -0.244 4.088 4.350 -0.030 0.000 0.199 642 E C 0.748 177.385 176.600 0.063 0.000 1.004 642 E CA 1.715 58.184 56.400 0.116 0.000 0.813 642 E CB 0.159 29.905 29.700 0.076 0.000 0.736 642 E HN 0.878 nan 8.360 nan 0.000 0.468 643 D N -0.654 119.796 120.400 0.083 0.000 2.368 643 D HA 0.054 4.676 4.640 -0.030 0.000 0.218 643 D C -0.067 176.271 176.300 0.063 0.000 1.112 643 D CA -0.031 53.998 54.000 0.049 0.000 0.834 643 D CB 0.223 41.051 40.800 0.046 0.000 0.953 643 D HN -0.017 nan 8.370 nan 0.000 0.505 644 D N -0.626 119.839 120.400 0.108 0.000 2.867 644 D HA 0.364 4.986 4.640 -0.030 0.000 0.308 644 D C -0.698 175.702 176.300 0.167 0.000 1.202 644 D CA -0.644 53.430 54.000 0.122 0.000 1.035 644 D CB 2.162 43.033 40.800 0.120 0.000 1.427 644 D HN -0.221 nan 8.370 nan 0.000 0.570 645 V N 1.369 121.396 119.914 0.187 0.000 2.555 645 V HA 0.464 4.566 4.120 -0.030 0.000 0.302 645 V C -0.367 175.894 176.094 0.278 0.000 1.038 645 V CA -0.608 61.827 62.300 0.225 0.000 0.887 645 V CB 1.653 33.583 31.823 0.179 0.000 0.991 645 V HN 0.368 nan 8.190 nan 0.000 0.434 646 M N 5.334 125.167 119.600 0.388 0.000 2.311 646 M HA 0.525 4.987 4.480 -0.030 0.000 0.325 646 M C -0.856 175.641 176.300 0.328 0.000 1.061 646 M CA -0.484 55.018 55.300 0.337 0.000 0.957 646 M CB 1.665 34.469 32.600 0.339 0.000 1.646 646 M HN 0.398 nan 8.290 nan 0.000 0.434 647 L N 4.336 125.723 121.223 0.273 0.000 2.265 647 L HA 0.440 4.762 4.340 -0.030 0.000 0.289 647 L C -0.989 176.065 176.870 0.307 0.000 1.033 647 L CA -0.806 54.203 54.840 0.283 0.000 0.814 647 L CB 1.312 43.492 42.059 0.201 0.000 1.203 647 L HN 0.513 nan 8.230 nan 0.000 0.423 648 L N 4.527 125.966 121.223 0.360 0.000 2.301 648 L HA 0.334 4.657 4.340 -0.030 0.000 0.278 648 L C -0.432 176.617 176.870 0.299 0.000 1.022 648 L CA -0.266 54.742 54.840 0.279 0.000 0.854 648 L CB 1.184 43.486 42.059 0.406 0.000 1.226 648 L HN 0.395 nan 8.230 nan 0.000 0.429 649 D N 4.083 124.638 120.400 0.259 0.000 2.402 649 D HA 0.319 4.942 4.640 -0.030 0.000 0.235 649 D C 0.672 177.060 176.300 0.146 0.000 1.226 649 D CA 0.278 54.462 54.000 0.307 0.000 0.918 649 D CB 1.335 42.471 40.800 0.561 0.000 1.043 649 D HN 0.617 nan 8.370 nan 0.000 0.506 650 A N 5.444 128.282 122.820 0.030 0.000 2.370 650 A HA 0.149 4.451 4.320 -0.030 0.000 0.238 650 A C 1.447 179.075 177.584 0.072 0.000 1.289 650 A CA -0.091 51.772 52.037 -0.291 0.000 0.885 650 A CB -1.114 17.651 19.000 -0.392 0.000 0.961 650 A HN 0.904 nan 8.150 nan 0.000 0.499 651 W N 0.387 121.678 121.300 -0.013 0.000 0.513 651 W HA -0.507 4.135 4.660 -0.030 0.000 0.215 651 W C 1.264 177.766 176.519 -0.029 0.000 0.928 651 W CA 2.539 59.866 57.345 -0.030 0.000 0.473 651 W CB -1.402 28.089 29.460 0.053 0.000 1.889 651 W HN 0.616 nan 8.180 nan 0.000 0.736 652 E N 2.034 122.188 120.200 -0.077 0.000 2.418 652 E HA -0.004 4.328 4.350 -0.030 0.000 0.197 652 E C 0.890 177.410 176.600 -0.133 0.000 1.026 652 E CA 1.292 57.592 56.400 -0.167 0.000 0.862 652 E CB 0.087 29.843 29.700 0.093 0.000 0.799 652 E HN 0.329 nan 8.360 nan 0.000 0.518 653 Q N 0.072 119.818 119.800 -0.089 0.000 2.438 653 Q HA 0.444 4.766 4.340 -0.030 0.000 0.272 653 Q C -1.929 173.982 176.000 -0.149 0.000 0.994 653 Q CA -0.479 55.227 55.803 -0.162 0.000 0.887 653 Q CB 1.914 30.552 28.738 -0.166 0.000 1.432 653 Q HN 0.199 nan 8.270 nan 0.000 0.392 654 I N 3.301 123.746 120.570 -0.208 0.000 2.389 654 I HA 0.405 4.557 4.170 -0.030 0.000 0.288 654 I C -0.997 175.034 176.117 -0.143 0.000 0.999 654 I CA -0.579 60.689 61.300 -0.054 0.000 1.129 654 I CB 0.916 38.946 38.000 0.050 0.000 1.288 654 I HN 0.471 nan 8.210 nan 0.000 0.444 655 F N 6.402 126.468 119.950 0.194 0.000 2.421 655 F HA 0.505 5.014 4.527 -0.031 0.000 0.337 655 F C 0.257 176.151 175.800 0.156 0.000 1.105 655 F CA -0.496 57.614 58.000 0.183 0.000 1.049 655 F CB 1.335 40.530 39.000 0.325 0.000 1.139 655 F HN 0.211 nan 8.300 nan 0.000 0.479 656 I N 2.998 123.725 120.570 0.262 0.000 2.371 656 I HA 0.120 4.272 4.170 -0.030 0.000 0.282 656 I C -1.198 175.020 176.117 0.167 0.000 1.031 656 I CA -0.465 60.956 61.300 0.201 0.000 1.180 656 I CB 0.756 38.823 38.000 0.113 0.000 1.336 656 I HN 0.628 nan 8.210 nan 0.000 0.467 657 W N 8.839 130.141 121.300 0.003 0.000 2.332 657 W HA 0.558 5.202 4.660 -0.027 0.000 0.306 657 W C -0.783 175.720 176.519 -0.026 0.000 1.149 657 W CA -0.454 56.841 57.345 -0.082 0.000 1.271 657 W CB 0.678 30.111 29.460 -0.046 0.000 1.243 657 W HN 0.289 nan 8.180 nan 0.000 0.459 658 I N 7.517 127.787 120.570 -0.499 0.000 2.304 658 I HA 0.303 4.456 4.170 -0.030 0.000 0.291 658 I C 1.221 176.787 176.117 -0.919 0.000 1.018 658 I CA -0.592 60.423 61.300 -0.475 0.000 1.260 658 I CB 0.517 38.340 38.000 -0.295 0.000 1.390 658 I HN 0.571 nan 8.210 nan 0.000 0.475 659 G N 4.402 112.775 108.800 -0.712 0.000 2.527 659 G HA2 0.101 4.043 3.960 -0.030 0.000 0.248 659 G HA3 0.101 4.043 3.960 -0.030 0.000 0.248 659 G C 0.899 175.564 174.900 -0.391 0.000 1.231 659 G CA -0.598 44.103 45.100 -0.665 0.000 0.838 659 G HN 0.882 nan 8.290 nan 0.000 0.570 660 K N -0.432 119.766 120.400 -0.336 0.000 2.442 660 K HA -0.039 4.264 4.320 -0.030 0.000 0.199 660 K C 0.095 176.625 176.600 -0.116 0.000 1.044 660 K CA 1.562 57.730 56.287 -0.199 0.000 0.941 660 K CB 0.365 32.777 32.500 -0.146 0.000 0.759 660 K HN 0.302 nan 8.250 nan 0.000 0.472 661 D N 0.499 120.842 120.400 -0.095 0.000 2.599 661 D HA 0.186 4.808 4.640 -0.030 0.000 0.249 661 D C -0.538 175.746 176.300 -0.027 0.000 1.313 661 D CA -0.141 53.833 54.000 -0.043 0.000 0.815 661 D CB 0.971 41.762 40.800 -0.016 0.000 1.077 661 D HN 0.339 nan 8.370 nan 0.000 0.492 662 A N 0.683 123.476 122.820 -0.045 0.000 2.340 662 A HA 0.362 4.665 4.320 -0.030 0.000 0.268 662 A C 0.553 178.132 177.584 -0.009 0.000 1.100 662 A CA -0.371 51.659 52.037 -0.012 0.000 0.803 662 A CB 0.427 19.415 19.000 -0.020 0.000 1.043 662 A HN -0.007 nan 8.150 nan 0.000 0.488 663 N N 0.771 119.481 118.700 0.016 0.000 2.381 663 N HA 0.060 4.782 4.740 -0.030 0.000 0.241 663 N C 0.963 176.468 175.510 -0.009 0.000 1.279 663 N CA -0.142 52.914 53.050 0.009 0.000 0.896 663 N CB 0.504 39.009 38.487 0.030 0.000 1.118 663 N HN 0.676 nan 8.380 nan 0.000 0.438 664 E N 0.298 120.485 120.200 -0.021 0.000 2.152 664 E HA -0.116 4.216 4.350 -0.030 0.000 0.192 664 E C 1.776 178.346 176.600 -0.050 0.000 0.983 664 E CA 0.743 57.121 56.400 -0.036 0.000 0.818 664 E CB -0.185 29.493 29.700 -0.037 0.000 0.758 664 E HN 0.563 nan 8.360 nan 0.000 0.467 665 V N -0.871 119.014 119.914 -0.048 0.000 2.427 665 V HA -0.171 3.932 4.120 -0.030 0.000 0.248 665 V C 1.889 177.900 176.094 -0.138 0.000 1.051 665 V CA 1.606 63.850 62.300 -0.093 0.000 1.048 665 V CB -0.491 31.287 31.823 -0.074 0.000 0.666 665 V HN 0.055 nan 8.190 nan 0.000 0.456 666 E N 0.632 120.822 120.200 -0.018 0.000 2.058 666 E HA -0.233 4.099 4.350 -0.030 0.000 0.194 666 E C 2.292 178.915 176.600 0.038 0.000 0.997 666 E CA 1.943 58.403 56.400 0.100 0.000 0.801 666 E CB -0.206 29.598 29.700 0.173 0.000 0.746 666 E HN 0.674 nan 8.360 nan 0.000 0.450 667 K N 0.576 120.972 120.400 -0.005 0.000 2.026 667 K HA -0.162 4.140 4.320 -0.030 0.000 0.208 667 K C 2.100 178.667 176.600 -0.056 0.000 1.048 667 K CA 1.223 57.499 56.287 -0.019 0.000 0.929 667 K CB -0.044 32.432 32.500 -0.039 0.000 0.713 667 K HN -0.137 nan 8.250 nan 0.000 0.439 668 K N 0.703 121.041 120.400 -0.103 0.000 2.228 668 K HA -0.020 4.282 4.320 -0.030 0.000 0.202 668 K C 1.832 178.314 176.600 -0.197 0.000 1.051 668 K CA 0.868 57.081 56.287 -0.123 0.000 0.960 668 K CB 0.232 32.665 32.500 -0.112 0.000 0.743 668 K HN 0.073 nan 8.250 nan 0.000 0.458 669 E N -0.144 119.835 120.200 -0.367 0.000 2.230 669 E HA 0.002 4.334 4.350 -0.030 0.000 0.192 669 E C 1.819 178.181 176.600 -0.397 0.000 0.987 669 E CA 0.574 56.582 56.400 -0.652 0.000 0.841 669 E CB 0.076 28.849 29.700 -1.546 0.000 0.783 669 E HN 0.124 nan 8.360 nan 0.000 0.481 670 S N 2.106 117.746 115.700 -0.101 0.000 2.351 670 S HA -0.133 4.319 4.470 -0.030 0.000 0.220 670 S C 2.006 176.633 174.600 0.045 0.000 1.035 670 S CA 0.710 58.995 58.200 0.142 0.000 1.031 670 S CB -0.527 62.776 63.200 0.173 0.000 0.928 670 S HN 0.235 nan 8.310 nan 0.000 0.433 671 L N 1.557 122.781 121.223 0.001 0.000 2.030 671 L HA -0.321 4.001 4.340 -0.030 0.000 0.222 671 L C 2.304 179.167 176.870 -0.013 0.000 1.082 671 L CA 1.966 56.800 54.840 -0.009 0.000 0.785 671 L CB -0.494 41.545 42.059 -0.034 0.000 0.895 671 L HN 0.367 nan 8.230 nan 0.000 0.439 672 K N -0.874 119.502 120.400 -0.041 0.000 2.026 672 K HA -0.125 4.177 4.320 -0.030 0.000 0.208 672 K C 1.984 178.586 176.600 0.004 0.000 1.048 672 K CA 1.699 57.966 56.287 -0.033 0.000 0.929 672 K CB -0.117 32.342 32.500 -0.069 0.000 0.713 672 K HN 0.294 nan 8.250 nan 0.000 0.439 673 S N 0.648 116.362 115.700 0.024 0.000 2.447 673 S HA -0.081 4.371 4.470 -0.030 0.000 0.233 673 S C 1.891 176.525 174.600 0.057 0.000 1.006 673 S CA 1.027 59.260 58.200 0.054 0.000 0.957 673 S CB 0.004 63.269 63.200 0.108 0.000 0.773 673 S HN 0.395 nan 8.310 nan 0.000 0.507 674 A N 1.457 124.315 122.820 0.063 0.000 2.030 674 A HA 0.123 4.425 4.320 -0.030 0.000 0.215 674 A C 1.992 179.641 177.584 0.108 0.000 1.164 674 A CA 0.602 52.709 52.037 0.116 0.000 0.697 674 A CB -0.122 18.933 19.000 0.092 0.000 0.827 674 A HN 0.343 nan 8.150 nan 0.000 0.457 675 K N -0.735 119.694 120.400 0.049 0.000 2.103 675 K HA -0.023 4.279 4.320 -0.030 0.000 0.204 675 K C 2.109 178.721 176.600 0.020 0.000 1.052 675 K CA 1.355 57.651 56.287 0.016 0.000 0.945 675 K CB -0.231 32.267 32.500 -0.004 0.000 0.722 675 K HN 0.618 nan 8.250 nan 0.000 0.443 676 M N 0.107 119.734 119.600 0.044 0.000 2.077 676 M HA -0.206 4.256 4.480 -0.030 0.000 0.261 676 M C 2.066 178.417 176.300 0.086 0.000 1.070 676 M CA 1.625 56.955 55.300 0.050 0.000 1.125 676 M CB -0.282 32.349 32.600 0.052 0.000 1.339 676 M HN 0.086 nan 8.290 nan 0.000 0.409 677 Y N 1.297 121.578 120.300 -0.032 0.000 2.365 677 Y HA -0.213 4.318 4.550 -0.031 0.000 0.287 677 Y C 1.617 177.501 175.900 -0.026 0.000 1.162 677 Y CA 1.667 59.747 58.100 -0.034 0.000 1.260 677 Y CB -0.368 38.057 38.460 -0.059 0.000 0.976 677 Y HN 0.305 nan 8.280 nan 0.000 0.548 678 L N -1.071 120.095 121.223 -0.096 0.000 2.298 678 L HA -0.024 4.298 4.340 -0.030 0.000 0.209 678 L C 2.129 178.922 176.870 -0.130 0.000 1.084 678 L CA 0.780 55.510 54.840 -0.184 0.000 0.816 678 L CB -0.216 41.767 42.059 -0.126 0.000 0.967 678 L HN -0.056 nan 8.230 nan 0.000 0.460 679 E N -0.089 120.070 120.200 -0.068 0.000 2.338 679 E HA -0.081 4.251 4.350 -0.030 0.000 0.197 679 E C 0.137 176.712 176.600 -0.042 0.000 1.007 679 E CA 0.770 57.142 56.400 -0.048 0.000 0.849 679 E CB 0.235 29.922 29.700 -0.023 0.000 0.774 679 E HN 0.347 nan 8.360 nan 0.000 0.506 680 T N -1.514 113.013 114.554 -0.046 0.000 2.949 680 T HA 0.532 4.864 4.350 -0.030 0.000 0.300 680 T C -1.123 173.546 174.700 -0.053 0.000 0.988 680 T CA -1.085 61.000 62.100 -0.026 0.000 0.993 680 T CB 1.553 70.428 68.868 0.013 0.000 0.984 680 T HN -0.170 nan 8.240 nan 0.000 0.442 681 D N 3.591 123.965 120.400 -0.044 0.000 2.521 681 D HA 0.204 4.826 4.640 -0.030 0.000 0.195 681 D C -2.208 174.099 176.300 0.011 0.000 1.286 681 D CA -1.160 52.820 54.000 -0.033 0.000 0.854 681 D CB 2.584 43.316 40.800 -0.114 0.000 1.723 681 D HN 0.271 nan 8.370 nan 0.000 0.550 682 P HA -0.038 nan 4.420 nan 0.000 0.236 682 P C 0.366 177.699 177.300 0.054 0.000 1.172 682 P CA 0.410 63.533 63.100 0.039 0.000 0.759 682 P CB 0.009 31.733 31.700 0.041 0.000 0.843 683 S N -1.087 114.666 115.700 0.089 0.000 2.460 683 S HA 0.542 4.994 4.470 -0.030 0.000 0.211 683 S C 0.901 175.607 174.600 0.177 0.000 1.312 683 S CA -0.206 58.087 58.200 0.156 0.000 1.256 683 S CB -0.341 62.976 63.200 0.196 0.000 1.086 683 S HN 0.395 nan 8.310 nan 0.000 0.507 684 G N 3.143 111.981 108.800 0.064 0.000 2.591 684 G HA2 -0.332 3.610 3.960 -0.030 0.000 0.278 684 G HA3 -0.332 3.610 3.960 -0.030 0.000 0.278 684 G C 0.339 175.193 174.900 -0.077 0.000 1.293 684 G CA 0.349 45.448 45.100 -0.003 0.000 0.930 684 G HN 0.999 nan 8.290 nan 0.000 0.562 685 R N -0.925 119.494 120.500 -0.135 0.000 2.531 685 R HA 0.402 4.724 4.340 -0.030 0.000 0.316 685 R C 0.098 176.219 176.300 -0.299 0.000 0.955 685 R CA 0.474 56.445 56.100 -0.216 0.000 1.120 685 R CB 0.264 30.471 30.300 -0.156 0.000 1.361 685 R HN 0.406 nan 8.270 nan 0.000 0.534 686 D N 4.227 124.457 120.400 -0.284 0.000 3.142 686 D HA -0.169 4.453 4.640 -0.030 0.000 0.221 686 D C -0.742 175.424 176.300 -0.223 0.000 1.193 686 D CA 1.761 55.584 54.000 -0.295 0.000 0.900 686 D CB -0.389 40.087 40.800 -0.541 0.000 0.886 686 D HN 0.619 nan 8.370 nan 0.000 0.399 687 K N 0.144 120.457 120.400 -0.143 0.000 3.490 687 K HA -0.374 3.928 4.320 -0.030 0.000 0.273 687 K C 0.866 177.395 176.600 -0.119 0.000 0.916 687 K CA 1.648 57.869 56.287 -0.109 0.000 0.718 687 K CB -1.267 31.181 32.500 -0.086 0.000 1.477 687 K HN 0.704 nan 8.250 nan 0.000 0.452 688 R N -0.932 119.493 120.500 -0.125 0.000 3.594 688 R HA -0.233 4.089 4.340 -0.030 0.000 0.317 688 R C -0.717 175.489 176.300 -0.155 0.000 0.681 688 R CA 2.321 58.349 56.100 -0.122 0.000 1.656 688 R CB -2.158 28.087 30.300 -0.091 0.000 1.720 688 R HN 1.051 nan 8.270 nan 0.000 0.480 689 T N 0.666 115.114 114.554 -0.177 0.000 0.593 689 T HA -0.088 4.244 4.350 -0.030 0.000 0.768 689 T C -2.513 172.090 174.700 -0.161 0.000 0.991 689 T CA 0.373 62.349 62.100 -0.207 0.000 4.047 689 T CB -0.348 68.342 68.868 -0.296 0.000 2.286 689 T HN 0.330 nan 8.240 nan 0.000 0.395 690 P HA 0.410 nan 4.420 nan 0.000 0.267 690 P C 0.014 177.220 177.300 -0.157 0.000 1.201 690 P CA -0.348 62.672 63.100 -0.134 0.000 0.775 690 P CB 0.483 32.105 31.700 -0.131 0.000 0.854 691 I N 1.452 121.942 120.570 -0.134 0.000 2.542 691 I HA 0.249 4.402 4.170 -0.030 0.000 0.278 691 I C -1.429 174.621 176.117 -0.112 0.000 1.069 691 I CA -0.859 60.367 61.300 -0.123 0.000 1.100 691 I CB 0.891 38.852 38.000 -0.066 0.000 1.204 691 I HN -0.105 nan 8.210 nan 0.000 0.470 692 V N 7.622 127.430 119.914 -0.176 0.000 2.439 692 V HA 0.428 4.531 4.120 -0.030 0.000 0.282 692 V C 0.378 176.479 176.094 0.012 0.000 1.039 692 V CA -0.433 61.811 62.300 -0.093 0.000 0.913 692 V CB 1.541 33.292 31.823 -0.120 0.000 0.983 692 V HN 0.530 nan 8.190 nan 0.000 0.460 693 I N 5.360 125.941 120.570 0.017 0.000 2.331 693 I HA 0.409 4.561 4.170 -0.030 0.000 0.292 693 I C -0.624 175.496 176.117 0.006 0.000 0.998 693 I CA -0.232 61.077 61.300 0.016 0.000 1.267 693 I CB 1.430 39.420 38.000 -0.017 0.000 1.386 693 I HN 0.433 nan 8.210 nan 0.000 0.476 694 I N 7.459 128.013 120.570 -0.027 0.000 2.436 694 I HA 0.318 4.470 4.170 -0.030 0.000 0.289 694 I C -0.167 175.806 176.117 -0.241 0.000 1.010 694 I CA -0.610 60.635 61.300 -0.091 0.000 1.098 694 I CB 1.396 39.317 38.000 -0.132 0.000 1.266 694 I HN 0.317 nan 8.210 nan 0.000 0.434 695 K N 4.935 125.217 120.400 -0.197 0.000 2.144 695 K HA 0.287 4.589 4.320 -0.030 0.000 0.270 695 K C -0.249 176.152 176.600 -0.331 0.000 1.005 695 K CA -0.537 55.582 56.287 -0.279 0.000 0.932 695 K CB 1.100 33.524 32.500 -0.126 0.000 1.021 695 K HN 0.617 nan 8.250 nan 0.000 0.462 696 Q N 0.105 119.556 119.800 -0.581 0.000 2.330 696 Q HA 0.129 4.451 4.340 -0.030 0.000 0.279 696 Q C 0.661 176.609 176.000 -0.087 0.000 1.024 696 Q CA 1.314 56.812 55.803 -0.508 0.000 0.900 696 Q CB 0.218 28.466 28.738 -0.816 0.000 1.221 696 Q HN 0.838 nan 8.270 nan 0.000 0.396 697 G N 3.368 112.293 108.800 0.208 0.000 2.234 697 G HA2 -0.317 3.625 3.960 -0.030 0.000 0.260 697 G HA3 -0.317 3.625 3.960 -0.030 0.000 0.260 697 G C 0.158 175.111 174.900 0.088 0.000 0.987 697 G CA 0.610 45.888 45.100 0.296 0.000 0.625 697 G HN 0.855 nan 8.290 nan 0.000 0.532 698 H N 1.063 120.221 119.070 0.147 0.000 2.505 698 H HA 0.453 4.991 4.556 -0.030 0.000 0.260 698 H C -0.230 175.146 175.328 0.079 0.000 1.232 698 H CA -0.431 55.671 56.048 0.090 0.000 0.991 698 H CB 0.416 30.192 29.762 0.023 0.000 1.729 698 H HN 0.414 nan 8.280 nan 0.000 0.561 699 E N 2.469 122.802 120.200 0.221 0.000 2.259 699 E HA 0.138 4.470 4.350 -0.030 0.000 0.281 699 E C -2.132 174.507 176.600 0.064 0.000 1.037 699 E CA -1.944 54.540 56.400 0.139 0.000 0.854 699 E CB 0.652 30.459 29.700 0.178 0.000 1.051 699 E HN 0.310 nan 8.360 nan 0.000 0.409 700 P HA 0.106 nan 4.420 nan 0.000 0.274 700 P C -2.214 175.114 177.300 0.047 0.000 1.231 700 P CA -1.611 61.547 63.100 0.097 0.000 0.790 700 P CB 0.701 32.505 31.700 0.172 0.000 0.951 701 P HA -0.150 nan 4.420 nan 0.000 0.218 701 P C 1.675 178.989 177.300 0.024 0.000 1.148 701 P CA 1.723 64.819 63.100 -0.006 0.000 0.822 701 P CB -0.297 31.416 31.700 0.023 0.000 0.784 702 T N -2.436 112.185 114.554 0.112 0.000 2.881 702 T HA -0.152 4.180 4.350 -0.030 0.000 0.270 702 T C 1.386 176.237 174.700 0.252 0.000 1.068 702 T CA 0.856 63.080 62.100 0.207 0.000 1.131 702 T CB -0.680 68.396 68.868 0.348 0.000 0.871 702 T HN -0.028 nan 8.240 nan 0.000 0.479 703 F N 0.621 120.481 119.950 -0.149 0.000 2.317 703 F HA 0.218 4.730 4.527 -0.024 0.000 0.290 703 F C 2.466 178.277 175.800 0.019 0.000 1.075 703 F CA 1.044 58.761 58.000 -0.471 0.000 1.380 703 F CB -0.586 37.856 39.000 -0.929 0.000 1.093 703 F HN -0.001 nan 8.300 nan 0.000 0.524 704 T N 0.126 114.573 114.554 -0.178 0.000 2.881 704 T HA -0.098 4.235 4.350 -0.030 0.000 0.270 704 T C 2.063 176.769 174.700 0.009 0.000 1.068 704 T CA 1.375 63.290 62.100 -0.309 0.000 1.131 704 T CB -0.976 67.524 68.868 -0.613 0.000 0.871 704 T HN 0.475 nan 8.240 nan 0.000 0.479 705 G N -0.369 108.387 108.800 -0.073 0.000 2.448 705 G HA2 -0.178 3.764 3.960 -0.030 0.000 0.219 705 G HA3 -0.178 3.764 3.960 -0.030 0.000 0.219 705 G C 1.021 175.822 174.900 -0.165 0.000 1.127 705 G CA 0.204 45.227 45.100 -0.128 0.000 0.766 705 G HN 0.611 nan 8.290 nan 0.000 0.552 706 W N -0.436 120.866 121.300 0.004 0.000 3.077 706 W HA 0.401 5.046 4.660 -0.026 0.000 0.245 706 W C -0.041 176.299 176.519 -0.298 0.000 1.316 706 W CA -0.947 56.322 57.345 -0.126 0.000 1.537 706 W CB -0.066 29.287 29.460 -0.178 0.000 1.131 706 W HN -0.097 nan 8.180 nan 0.000 0.695 707 F N 0.630 120.678 119.950 0.163 0.000 2.422 707 F HA 0.311 4.821 4.527 -0.030 0.000 0.333 707 F C 0.162 176.012 175.800 0.084 0.000 1.095 707 F CA -1.506 56.576 58.000 0.138 0.000 1.038 707 F CB 0.732 39.890 39.000 0.264 0.000 1.156 707 F HN -0.454 nan 8.300 nan 0.000 0.483 708 L N 3.767 125.091 121.223 0.169 0.000 2.385 708 L HA 0.562 4.884 4.340 -0.030 0.000 0.285 708 L C 0.252 177.206 176.870 0.139 0.000 1.125 708 L CA 0.032 54.931 54.840 0.099 0.000 0.890 708 L CB -0.774 41.289 42.059 0.008 0.000 1.251 708 L HN 0.744 nan 8.230 nan 0.000 0.445 709 G N 3.941 112.847 108.800 0.177 0.000 3.295 709 G HA2 -0.229 3.713 3.960 -0.030 0.000 0.686 709 G HA3 -0.229 3.713 3.960 -0.030 0.000 0.686 709 G C -1.190 173.841 174.900 0.219 0.000 0.958 709 G CA -0.160 45.039 45.100 0.166 0.000 0.787 709 G HN 0.834 nan 8.290 nan 0.000 0.523 710 W N 5.283 126.594 121.300 0.018 0.000 2.499 710 W HA 0.501 5.140 4.660 -0.034 0.000 0.320 710 W C -0.850 175.637 176.519 -0.053 0.000 1.010 710 W CA -0.917 56.411 57.345 -0.029 0.000 1.267 710 W CB 1.659 31.119 29.460 -0.001 0.000 1.316 710 W HN 0.610 nan 8.180 nan 0.000 0.431 711 D N 3.635 123.803 120.400 -0.387 0.000 2.352 711 D HA 0.001 4.623 4.640 -0.030 0.000 0.245 711 D C 0.878 176.943 176.300 -0.393 0.000 1.224 711 D CA 0.342 54.161 54.000 -0.303 0.000 0.879 711 D CB 1.517 42.120 40.800 -0.328 0.000 1.057 711 D HN 0.338 nan 8.370 nan 0.000 0.491 712 S N 2.158 117.868 115.700 0.018 0.000 2.356 712 S HA -0.165 4.287 4.470 -0.030 0.000 0.223 712 S C 1.683 176.295 174.600 0.021 0.000 1.032 712 S CA 0.948 59.274 58.200 0.210 0.000 1.005 712 S CB 0.046 63.403 63.200 0.261 0.000 0.867 712 S HN 0.499 nan 8.310 nan 0.000 0.449 713 S N 0.534 116.205 115.700 -0.048 0.000 2.786 713 S HA 0.117 4.569 4.470 -0.030 0.000 0.223 713 S C 1.402 175.906 174.600 -0.161 0.000 0.956 713 S CA 0.212 58.377 58.200 -0.059 0.000 0.961 713 S CB -0.271 62.910 63.200 -0.032 0.000 0.784 713 S HN 0.538 nan 8.310 nan 0.000 0.519 714 K N -0.037 120.138 120.400 -0.375 0.000 2.007 714 K HA -0.028 4.274 4.320 -0.030 0.000 0.206 714 K C 0.242 176.599 176.600 -0.405 0.000 1.047 714 K CA 0.737 56.677 56.287 -0.579 0.000 0.937 714 K CB -0.028 31.806 32.500 -1.110 0.000 0.718 714 K HN 0.483 nan 8.250 nan 0.000 0.438 715 W N 0.000 121.292 121.300 -0.013 0.000 2.388 715 W HA 0.000 4.642 4.660 -0.030 0.000 0.303 715 W CA 0.000 57.360 57.345 0.025 0.000 1.226 715 W CB 0.000 29.506 29.460 0.076 0.000 1.126 715 W HN 0.000 nan 8.180 nan 0.000 0.535