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 2fh2_1_A DATA FIRST_RESID 412 DATA SEQUENCE MDDDGTGQKQ IWRIEGSNKV PVDPATYGQF YGGDSYIILY NYRHGGRQGQ DATA SEQUENCE IIYNWQGAQS TQDEVAASAI LTAQLDEELG GTPVQSRVVQ GKEPAHLMSL DATA SEQUENCE FGGKPMIIYK GGTSREGGQT APASTRLFQV RANSAGATRA VEVLPKAGAL DATA SEQUENCE NSNDAFVLKT PSAAYLWVGT GASEAEKTGA QELLRVLRAQ PVQVAEGSEP DATA SEQUENCE DGFWEALGGK AAYRTSPRLK DKKMXXHPPR LFACSNKIGR FVIEEVPGEL DATA SEQUENCE MQEDLATDDV MLLDTWDQVF VWVGKDSQEE EKTEALTSAK RYIETDXXXX DATA SEQUENCE XXXTPITVVK QGFEPPSFVG WFLGWDDDYW 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 412 M HA 0.000 nan 4.480 nan 0.000 0.227 412 M C 0.000 176.207 176.300 -0.155 0.000 1.140 412 M CA 0.000 55.189 55.300 -0.185 0.000 0.988 412 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 413 D N 0.540 120.772 120.400 -0.280 0.000 2.389 413 D HA 0.030 4.669 4.640 -0.000 0.000 0.206 413 D C 0.029 176.130 176.300 -0.331 0.000 1.055 413 D CA 0.428 54.290 54.000 -0.230 0.000 0.856 413 D CB 0.688 41.460 40.800 -0.046 0.000 0.957 413 D HN 0.733 nan 8.370 nan 0.000 0.509 414 D N 1.145 121.213 120.400 -0.554 0.000 2.506 414 D HA -0.117 4.523 4.640 -0.000 0.000 0.234 414 D C 0.904 177.212 176.300 0.014 0.000 1.143 414 D CA 0.193 54.066 54.000 -0.212 0.000 0.871 414 D CB 0.814 41.482 40.800 -0.219 0.000 1.190 414 D HN -0.029 nan 8.370 nan 0.000 0.459 415 D N 2.280 122.719 120.400 0.066 0.000 2.340 415 D HA 0.108 4.747 4.640 -0.000 0.000 0.220 415 D C 1.480 177.734 176.300 -0.076 0.000 1.039 415 D CA 0.464 54.469 54.000 0.007 0.000 0.866 415 D CB -0.226 40.600 40.800 0.043 0.000 0.913 415 D HN 0.635 nan 8.370 nan 0.000 0.523 416 G N 0.191 108.938 108.800 -0.087 0.000 2.143 416 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.249 416 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.249 416 G C 0.935 175.824 174.900 -0.019 0.000 0.981 416 G CA 0.810 45.745 45.100 -0.275 0.000 0.665 416 G HN 0.654 nan 8.290 nan 0.000 0.528 417 T N -1.461 113.177 114.554 0.140 0.000 3.105 417 T HA 0.552 4.902 4.350 -0.000 0.000 0.253 417 T C 1.442 176.261 174.700 0.200 0.000 1.047 417 T CA 0.955 63.136 62.100 0.134 0.000 0.944 417 T CB 0.833 69.750 68.868 0.080 0.000 1.016 417 T HN 1.278 nan 8.240 nan 0.000 0.544 418 G N 0.709 109.710 108.800 0.335 0.000 2.653 418 G HA2 0.331 4.291 3.960 -0.000 0.000 0.265 418 G HA3 0.331 4.291 3.960 -0.000 0.000 0.265 418 G C -0.433 174.558 174.900 0.153 0.000 1.237 418 G CA -0.705 44.471 45.100 0.127 0.000 0.946 418 G HN 0.479 nan 8.290 nan 0.000 0.522 419 Q N -0.082 119.726 119.800 0.014 0.000 2.304 419 Q HA 0.226 4.566 4.340 -0.000 0.000 0.260 419 Q C -0.220 175.854 176.000 0.123 0.000 0.965 419 Q CA 0.116 55.960 55.803 0.069 0.000 0.898 419 Q CB 0.533 29.286 28.738 0.025 0.000 1.196 419 Q HN 0.574 nan 8.270 nan 0.000 0.402 420 K N 2.777 123.299 120.400 0.203 0.000 2.328 420 K HA 0.495 4.815 4.320 -0.000 0.000 0.246 420 K C -1.048 175.610 176.600 0.096 0.000 0.955 420 K CA -0.898 55.509 56.287 0.200 0.000 0.817 420 K CB 1.770 34.395 32.500 0.209 0.000 1.208 420 K HN 0.474 nan 8.250 nan 0.000 0.432 421 Q N 1.859 121.632 119.800 -0.045 0.000 2.353 421 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 421 Q C -0.976 174.702 176.000 -0.537 0.000 1.045 421 Q CA -0.676 54.924 55.803 -0.338 0.000 0.811 421 Q CB 2.520 30.894 28.738 -0.608 0.000 1.305 421 Q HN 0.517 nan 8.270 nan 0.000 0.447 422 I N 1.697 121.867 120.570 -0.667 0.000 2.418 422 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 422 I C -0.765 175.210 176.117 -0.237 0.000 1.008 422 I CA -0.705 60.365 61.300 -0.383 0.000 1.104 422 I CB 1.155 38.812 38.000 -0.573 0.000 1.264 422 I HN 0.411 nan 8.210 nan 0.000 0.438 423 W N 4.970 126.386 121.300 0.193 0.000 2.689 423 W HA 0.547 5.207 4.660 -0.000 0.000 0.340 423 W C -0.034 176.585 176.519 0.167 0.000 1.060 423 W CA -0.788 56.661 57.345 0.173 0.000 1.218 423 W CB 2.201 31.735 29.460 0.123 0.000 1.410 423 W HN 0.377 nan 8.180 nan 0.000 0.528 424 R N 1.473 122.122 120.500 0.249 0.000 2.532 424 R HA 0.469 4.809 4.340 -0.000 0.000 0.295 424 R C -0.637 175.644 176.300 -0.032 0.000 0.968 424 R CA -0.821 55.191 56.100 -0.147 0.000 0.916 424 R CB 1.089 31.218 30.300 -0.285 0.000 1.124 424 R HN 0.356 nan 8.270 nan 0.000 0.463 425 I N 3.482 123.999 120.570 -0.088 0.000 2.517 425 I HA 0.030 4.200 4.170 -0.000 0.000 0.285 425 I C -0.171 175.925 176.117 -0.035 0.000 1.106 425 I CA 0.892 62.178 61.300 -0.023 0.000 1.402 425 I CB 0.927 38.925 38.000 -0.002 0.000 1.399 425 I HN 0.503 nan 8.210 nan 0.000 0.535 426 E N 5.433 125.627 120.200 -0.009 0.000 2.267 426 E HA 0.508 4.858 4.350 -0.000 0.000 0.248 426 E C 0.672 177.269 176.600 -0.004 0.000 0.899 426 E CA -0.243 56.151 56.400 -0.009 0.000 0.764 426 E CB 1.219 30.920 29.700 0.002 0.000 1.227 426 E HN 0.819 nan 8.360 nan 0.000 0.421 427 G N 3.033 111.828 108.800 -0.008 0.000 2.596 427 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.304 427 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.304 427 G C 0.950 175.846 174.900 -0.005 0.000 1.189 427 G CA 0.596 45.693 45.100 -0.006 0.000 0.986 427 G HN 0.699 nan 8.290 nan 0.000 0.548 428 S N 0.717 116.413 115.700 -0.006 0.000 2.556 428 S HA 0.307 4.777 4.470 -0.000 0.000 0.216 428 S C 0.663 175.255 174.600 -0.013 0.000 0.970 428 S CA 0.570 58.765 58.200 -0.009 0.000 0.912 428 S CB 0.133 63.328 63.200 -0.009 0.000 0.790 428 S HN 0.639 nan 8.310 nan 0.000 0.504 429 N N 2.505 121.200 118.700 -0.008 0.000 2.459 429 N HA 0.332 5.072 4.740 -0.000 0.000 0.288 429 N C -0.852 174.655 175.510 -0.005 0.000 1.186 429 N CA -0.504 52.540 53.050 -0.011 0.000 0.917 429 N CB 1.524 40.014 38.487 0.004 0.000 1.219 429 N HN 0.504 nan 8.380 nan 0.000 0.525 430 K N -0.722 119.663 120.400 -0.024 0.000 2.159 430 K HA 0.582 4.902 4.320 -0.000 0.000 0.266 430 K C -1.134 175.549 176.600 0.139 0.000 0.975 430 K CA -0.629 55.671 56.287 0.021 0.000 0.865 430 K CB 1.247 33.667 32.500 -0.134 0.000 1.087 430 K HN 0.083 nan 8.250 nan 0.000 0.446 431 V N 3.499 123.572 119.914 0.264 0.000 2.531 431 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 431 V C -2.405 173.901 176.094 0.354 0.000 1.034 431 V CA -2.366 60.100 62.300 0.276 0.000 0.865 431 V CB 1.649 33.558 31.823 0.143 0.000 0.995 431 V HN 0.807 nan 8.190 nan 0.000 0.424 432 P HA 0.073 nan 4.420 nan 0.000 0.265 432 P C -0.438 176.931 177.300 0.115 0.000 1.187 432 P CA 0.232 63.397 63.100 0.107 0.000 0.766 432 P CB 0.485 32.224 31.700 0.066 0.000 0.820 433 V N 3.036 123.023 119.914 0.122 0.000 2.644 433 V HA 0.102 4.222 4.120 -0.000 0.000 0.295 433 V C 0.651 176.820 176.094 0.125 0.000 1.053 433 V CA -0.446 61.963 62.300 0.181 0.000 0.987 433 V CB 1.135 33.111 31.823 0.256 0.000 1.006 433 V HN 0.527 nan 8.190 nan 0.000 0.472 434 D N 5.819 126.252 120.400 0.055 0.000 2.502 434 D HA 0.021 4.661 4.640 -0.000 0.000 0.249 434 D C -1.573 174.599 176.300 -0.214 0.000 1.188 434 D CA -1.288 52.681 54.000 -0.051 0.000 0.890 434 D CB 1.568 42.351 40.800 -0.027 0.000 1.140 434 D HN 0.233 nan 8.370 nan 0.000 0.505 435 P HA -0.090 nan 4.420 nan 0.000 0.221 435 P C 0.827 177.731 177.300 -0.660 0.000 1.145 435 P CA 1.083 63.543 63.100 -1.068 0.000 0.795 435 P CB 0.159 31.424 31.700 -0.725 0.000 0.775 436 A N -0.459 122.164 122.820 -0.328 0.000 2.067 436 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 436 A C 1.963 179.455 177.584 -0.153 0.000 1.158 436 A CA 1.945 53.864 52.037 -0.197 0.000 0.661 436 A CB -1.516 17.408 19.000 -0.128 0.000 0.801 436 A HN 0.342 nan 8.150 nan 0.000 0.452 437 T N -4.302 110.164 114.554 -0.146 0.000 3.105 437 T HA 0.225 4.575 4.350 -0.000 0.000 0.253 437 T C 0.351 174.980 174.700 -0.119 0.000 1.047 437 T CA -0.454 61.581 62.100 -0.109 0.000 0.944 437 T CB -0.662 68.168 68.868 -0.063 0.000 1.016 437 T HN 0.399 nan 8.240 nan 0.000 0.544 438 Y N 1.662 121.818 120.300 -0.240 0.000 2.805 438 Y HA 0.247 4.796 4.550 -0.000 0.000 0.331 438 Y C 1.866 177.512 175.900 -0.422 0.000 1.241 438 Y CA 0.386 58.313 58.100 -0.288 0.000 1.546 438 Y CB 0.142 38.562 38.460 -0.067 0.000 1.248 438 Y HN 0.501 nan 8.280 nan 0.000 0.559 439 G N 2.933 111.261 108.800 -0.787 0.000 2.213 439 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 439 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 439 G C -0.351 174.005 174.900 -0.908 0.000 0.992 439 G CA -0.466 43.857 45.100 -1.294 0.000 0.632 439 G HN 0.563 nan 8.290 nan 0.000 0.511 440 Q N -0.310 118.954 119.800 -0.893 0.000 2.293 440 Q HA 0.776 5.116 4.340 -0.000 0.000 0.261 440 Q C -0.819 174.561 176.000 -1.034 0.000 0.960 440 Q CA -0.407 54.936 55.803 -0.767 0.000 0.882 440 Q CB 1.427 29.869 28.738 -0.493 0.000 1.275 440 Q HN 0.272 nan 8.270 nan 0.000 0.445 441 F N 0.436 119.966 119.950 -0.700 0.000 2.599 441 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 441 F C -0.931 174.718 175.800 -0.251 0.000 1.076 441 F CA -1.002 56.637 58.000 -0.601 0.000 0.937 441 F CB 1.188 39.577 39.000 -1.017 0.000 1.282 441 F HN 0.384 nan 8.300 nan 0.000 0.460 442 Y N 0.425 121.017 120.300 0.487 0.000 2.327 442 Y HA 0.385 4.935 4.550 -0.000 0.000 0.336 442 Y C 1.283 177.483 175.900 0.500 0.000 1.035 442 Y CA -0.229 58.155 58.100 0.473 0.000 1.165 442 Y CB 1.491 40.208 38.460 0.427 0.000 1.181 442 Y HN 0.813 nan 8.280 nan 0.000 0.494 443 G N 1.850 110.940 108.800 0.483 0.000 2.498 443 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 443 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 443 G C 1.633 176.705 174.900 0.287 0.000 1.119 443 G CA 0.766 46.090 45.100 0.373 0.000 0.766 443 G HN 0.908 nan 8.290 nan 0.000 0.552 444 G N -0.610 108.377 108.800 0.311 0.000 2.744 444 G HA2 0.174 4.134 3.960 -0.000 0.000 0.211 444 G HA3 0.174 4.134 3.960 -0.000 0.000 0.211 444 G C 0.108 175.124 174.900 0.192 0.000 1.143 444 G CA 0.126 45.346 45.100 0.200 0.000 0.788 444 G HN 0.303 nan 8.290 nan 0.000 0.534 445 D N -0.789 119.801 120.400 0.317 0.000 2.414 445 D HA 0.602 5.242 4.640 -0.000 0.000 0.241 445 D C -0.682 175.816 176.300 0.330 0.000 1.008 445 D CA -0.283 53.868 54.000 0.251 0.000 1.001 445 D CB 1.759 42.685 40.800 0.209 0.000 1.277 445 D HN -0.134 nan 8.370 nan 0.000 0.538 446 S N -0.322 115.482 115.700 0.174 0.000 2.503 446 S HA 0.625 5.095 4.470 -0.000 0.000 0.301 446 S C -1.186 173.544 174.600 0.216 0.000 1.087 446 S CA -0.530 57.831 58.200 0.268 0.000 1.042 446 S CB 0.745 64.024 63.200 0.132 0.000 1.043 446 S HN 0.246 nan 8.310 nan 0.000 0.489 447 Y N 0.790 121.347 120.300 0.428 0.000 2.602 447 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 447 Y C -0.162 175.970 175.900 0.386 0.000 1.029 447 Y CA -1.009 57.352 58.100 0.436 0.000 1.080 447 Y CB 1.149 39.939 38.460 0.550 0.000 1.284 447 Y HN 0.429 nan 8.280 nan 0.000 0.485 448 I N 2.994 123.898 120.570 0.556 0.000 2.466 448 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 448 I C -1.210 175.239 176.117 0.554 0.000 1.026 448 I CA -0.504 61.088 61.300 0.486 0.000 1.078 448 I CB 1.687 39.916 38.000 0.381 0.000 1.249 448 I HN 0.370 nan 8.210 nan 0.000 0.429 449 I N 6.906 127.754 120.570 0.464 0.000 2.382 449 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 449 I C -0.782 175.569 176.117 0.390 0.000 1.002 449 I CA -0.702 60.830 61.300 0.387 0.000 1.135 449 I CB 1.823 40.033 38.000 0.350 0.000 1.288 449 I HN 0.318 nan 8.210 nan 0.000 0.448 450 L N 8.605 130.071 121.223 0.404 0.000 2.257 450 L HA 0.375 4.714 4.340 -0.000 0.000 0.290 450 L C -1.327 175.728 176.870 0.308 0.000 1.044 450 L CA -0.208 54.846 54.840 0.357 0.000 0.810 450 L CB 0.462 42.794 42.059 0.456 0.000 1.193 450 L HN 0.433 nan 8.230 nan 0.000 0.425 451 Y N 4.883 125.282 120.300 0.166 0.000 2.345 451 Y HA 0.505 5.055 4.550 -0.001 0.000 0.331 451 Y C -0.725 175.303 175.900 0.214 0.000 0.959 451 Y CA -0.920 57.287 58.100 0.178 0.000 1.204 451 Y CB 0.852 39.443 38.460 0.218 0.000 1.135 451 Y HN 0.731 nan 8.280 nan 0.000 0.477 452 N N 6.251 124.757 118.700 -0.323 0.000 2.422 452 N HA 0.364 5.104 4.740 -0.000 0.000 0.266 452 N C -1.388 173.833 175.510 -0.483 0.000 1.007 452 N CA -0.363 52.505 53.050 -0.303 0.000 0.941 452 N CB 0.976 39.375 38.487 -0.146 0.000 1.115 452 N HN 0.623 nan 8.380 nan 0.000 0.492 453 Y N -0.355 119.675 120.300 -0.450 0.000 2.805 453 Y HA 0.697 5.246 4.550 -0.001 0.000 0.323 453 Y C -0.958 174.889 175.900 -0.089 0.000 1.279 453 Y CA -1.477 56.441 58.100 -0.303 0.000 1.103 453 Y CB 1.441 39.749 38.460 -0.252 0.000 1.324 453 Y HN 0.288 nan 8.280 nan 0.000 0.498 454 R N 1.819 122.402 120.500 0.137 0.000 2.510 454 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 454 R C -2.366 174.117 176.300 0.306 0.000 1.084 454 R CA -0.499 55.645 56.100 0.073 0.000 0.934 454 R CB 1.273 31.580 30.300 0.012 0.000 1.201 454 R HN 1.046 nan 8.270 nan 0.000 0.431 455 H N 2.371 121.543 119.070 0.171 0.000 3.029 455 H HA 0.253 4.809 4.556 -0.001 0.000 0.358 455 H C 0.142 175.535 175.328 0.107 0.000 1.129 455 H CA 0.615 56.772 56.048 0.182 0.000 1.230 455 H CB 2.149 32.084 29.762 0.289 0.000 1.827 455 H HN 0.896 nan 8.280 nan 0.000 0.530 456 G N 2.245 110.774 108.800 -0.452 0.000 2.258 456 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.274 456 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.274 456 G C 1.138 175.980 174.900 -0.095 0.000 1.021 456 G CA 1.522 46.458 45.100 -0.274 0.000 0.798 456 G HN 1.742 nan 8.290 nan 0.000 0.507 457 G N -1.335 107.427 108.800 -0.063 0.000 2.254 457 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.225 457 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.225 457 G C 0.398 175.284 174.900 -0.024 0.000 1.003 457 G CA 0.788 45.867 45.100 -0.035 0.000 0.622 457 G HN 1.745 nan 8.290 nan 0.000 0.507 458 R N 0.623 121.114 120.500 -0.015 0.000 2.670 458 R HA 0.733 5.073 4.340 -0.000 0.000 0.289 458 R C -0.244 176.005 176.300 -0.085 0.000 0.965 458 R CA -0.921 55.157 56.100 -0.036 0.000 0.899 458 R CB 1.437 31.722 30.300 -0.025 0.000 1.173 458 R HN 0.317 nan 8.270 nan 0.000 0.456 459 Q N 0.100 119.816 119.800 -0.139 0.000 2.471 459 Q HA 0.464 4.804 4.340 -0.000 0.000 0.223 459 Q C -0.009 175.747 176.000 -0.407 0.000 1.045 459 Q CA 0.238 55.881 55.803 -0.267 0.000 0.956 459 Q CB 1.284 29.904 28.738 -0.196 0.000 1.249 459 Q HN 0.874 nan 8.270 nan 0.000 0.549 460 G N -0.017 108.358 108.800 -0.708 0.000 2.623 460 G HA2 0.454 4.413 3.960 -0.000 0.000 0.290 460 G HA3 0.454 4.413 3.960 -0.000 0.000 0.290 460 G C -1.868 172.688 174.900 -0.573 0.000 1.437 460 G CA -0.494 44.148 45.100 -0.762 0.000 0.798 460 G HN 0.431 nan 8.290 nan 0.000 0.488 461 Q N -0.625 119.083 119.800 -0.153 0.000 2.309 461 Q HA 0.576 4.916 4.340 -0.000 0.000 0.273 461 Q C -1.301 174.771 176.000 0.120 0.000 1.040 461 Q CA -0.604 55.207 55.803 0.013 0.000 0.834 461 Q CB 2.881 31.607 28.738 -0.021 0.000 1.345 461 Q HN 0.551 nan 8.270 nan 0.000 0.414 462 I N 2.793 123.454 120.570 0.151 0.000 2.582 462 I HA 0.495 4.664 4.170 -0.000 0.000 0.292 462 I C -0.695 175.414 176.117 -0.013 0.000 1.066 462 I CA -0.854 60.441 61.300 -0.009 0.000 1.053 462 I CB 2.083 39.965 38.000 -0.197 0.000 1.241 462 I HN 0.457 nan 8.210 nan 0.000 0.421 463 I N 5.363 125.896 120.570 -0.061 0.000 2.321 463 I HA 0.274 4.443 4.170 -0.000 0.000 0.291 463 I C -1.050 175.032 176.117 -0.059 0.000 0.998 463 I CA -0.523 60.790 61.300 0.022 0.000 1.227 463 I CB 0.791 38.832 38.000 0.067 0.000 1.368 463 I HN 0.371 nan 8.210 nan 0.000 0.466 464 Y N 4.634 125.044 120.300 0.183 0.000 2.341 464 Y HA 0.269 4.818 4.550 -0.000 0.000 0.340 464 Y C 0.176 176.208 175.900 0.219 0.000 0.997 464 Y CA -0.670 57.536 58.100 0.176 0.000 1.149 464 Y CB 0.668 39.226 38.460 0.164 0.000 1.171 464 Y HN 0.453 nan 8.280 nan 0.000 0.494 465 N N 3.533 122.437 118.700 0.341 0.000 2.462 465 N HA 0.132 4.872 4.740 -0.000 0.000 0.242 465 N C -1.545 174.157 175.510 0.320 0.000 1.010 465 N CA -0.436 52.788 53.050 0.291 0.000 0.939 465 N CB 0.359 38.951 38.487 0.176 0.000 1.127 465 N HN 0.613 nan 8.380 nan 0.000 0.509 466 W N 2.986 124.392 121.300 0.175 0.000 2.349 466 W HA 0.322 4.982 4.660 -0.000 0.000 0.309 466 W C -0.425 176.169 176.519 0.126 0.000 1.083 466 W CA -0.654 56.746 57.345 0.092 0.000 1.224 466 W CB 0.823 30.273 29.460 -0.017 0.000 1.256 466 W HN 0.301 nan 8.180 nan 0.000 0.461 467 Q N 5.047 124.531 119.800 -0.526 0.000 2.372 467 Q HA 0.414 4.754 4.340 -0.000 0.000 0.259 467 Q C 0.384 175.844 176.000 -0.901 0.000 0.993 467 Q CA -0.495 55.036 55.803 -0.454 0.000 0.854 467 Q CB 1.035 29.619 28.738 -0.257 0.000 1.231 467 Q HN 0.730 nan 8.270 nan 0.000 0.462 468 G N 1.745 110.168 108.800 -0.628 0.000 2.544 468 G HA2 0.272 4.232 3.960 -0.000 0.000 0.242 468 G HA3 0.272 4.232 3.960 -0.000 0.000 0.242 468 G C 0.734 175.496 174.900 -0.231 0.000 1.247 468 G CA 0.239 45.056 45.100 -0.471 0.000 0.840 468 G HN 0.816 nan 8.290 nan 0.000 0.578 469 A N 0.871 123.600 122.820 -0.151 0.000 2.067 469 A HA 0.003 4.322 4.320 -0.000 0.000 0.219 469 A C 1.985 179.564 177.584 -0.007 0.000 1.158 469 A CA 1.316 53.303 52.037 -0.084 0.000 0.661 469 A CB -0.043 18.917 19.000 -0.066 0.000 0.801 469 A HN 0.562 nan 8.150 nan 0.000 0.452 470 Q N -0.250 119.564 119.800 0.024 0.000 2.220 470 Q HA 0.269 4.609 4.340 -0.000 0.000 0.205 470 Q C 0.441 176.458 176.000 0.029 0.000 0.865 470 Q CA 0.003 55.827 55.803 0.036 0.000 0.960 470 Q CB 0.418 29.188 28.738 0.055 0.000 1.097 470 Q HN 0.374 nan 8.270 nan 0.000 0.493 471 S N 1.178 116.890 115.700 0.020 0.000 2.549 471 S HA 0.197 4.667 4.470 -0.000 0.000 0.279 471 S C 0.366 174.967 174.600 0.001 0.000 1.321 471 S CA -0.410 57.804 58.200 0.024 0.000 1.054 471 S CB 0.358 63.572 63.200 0.023 0.000 0.899 471 S HN 0.464 nan 8.310 nan 0.000 0.497 472 T N 3.018 117.574 114.554 0.003 0.000 2.816 472 T HA 0.271 4.620 4.350 -0.000 0.000 0.282 472 T C 1.072 175.767 174.700 -0.008 0.000 0.993 472 T CA -0.463 61.632 62.100 -0.008 0.000 0.994 472 T CB 0.396 69.260 68.868 -0.008 0.000 1.025 472 T HN 0.661 nan 8.240 nan 0.000 0.529 473 Q N 0.475 120.269 119.800 -0.011 0.000 2.167 473 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 473 Q C 1.988 177.985 176.000 -0.005 0.000 0.970 473 Q CA 1.484 57.282 55.803 -0.009 0.000 0.855 473 Q CB -0.222 28.511 28.738 -0.010 0.000 0.911 473 Q HN 0.888 nan 8.270 nan 0.000 0.438 474 D N 0.706 121.103 120.400 -0.005 0.000 2.178 474 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 474 D C 1.215 177.515 176.300 -0.000 0.000 0.974 474 D CA 1.060 55.058 54.000 -0.003 0.000 0.841 474 D CB -0.213 40.584 40.800 -0.005 0.000 0.953 474 D HN 0.339 nan 8.370 nan 0.000 0.478 475 E N 0.265 120.467 120.200 0.002 0.000 2.072 475 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 475 E C 2.368 178.975 176.600 0.013 0.000 0.985 475 E CA 0.802 57.207 56.400 0.008 0.000 0.801 475 E CB 0.105 29.813 29.700 0.013 0.000 0.750 475 E HN 0.128 nan 8.360 nan 0.000 0.452 476 V N 1.371 121.290 119.914 0.009 0.000 2.343 476 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 476 V C 2.292 178.391 176.094 0.009 0.000 1.051 476 V CA 1.881 64.186 62.300 0.009 0.000 1.036 476 V CB -0.628 31.194 31.823 -0.001 0.000 0.654 476 V HN 0.316 nan 8.190 nan 0.000 0.451 477 A N -0.208 122.615 122.820 0.005 0.000 1.930 477 A HA -0.004 4.315 4.320 -0.000 0.000 0.217 477 A C 2.380 179.966 177.584 0.003 0.000 1.175 477 A CA 1.758 53.796 52.037 0.003 0.000 0.627 477 A CB -0.612 18.388 19.000 0.000 0.000 0.815 477 A HN 0.551 nan 8.150 nan 0.000 0.443 478 A N 0.296 123.118 122.820 0.003 0.000 1.969 478 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 478 A C 2.448 180.034 177.584 0.003 0.000 1.169 478 A CA 2.045 54.082 52.037 -0.000 0.000 0.635 478 A CB -0.763 18.236 19.000 -0.001 0.000 0.810 478 A HN 0.922 nan 8.150 nan 0.000 0.445 479 S N -0.146 115.563 115.700 0.016 0.000 2.436 479 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 479 S C 2.026 176.639 174.600 0.022 0.000 1.014 479 S CA 1.011 59.228 58.200 0.028 0.000 0.950 479 S CB -0.440 62.797 63.200 0.061 0.000 0.784 479 S HN 0.767 nan 8.310 nan 0.000 0.504 480 A N 2.091 124.920 122.820 0.016 0.000 1.902 480 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 480 A C 2.177 179.762 177.584 0.001 0.000 1.181 480 A CA 1.379 53.423 52.037 0.012 0.000 0.623 480 A CB -0.786 18.219 19.000 0.009 0.000 0.818 480 A HN 0.562 nan 8.150 nan 0.000 0.443 481 I N -0.516 120.051 120.570 -0.006 0.000 2.252 481 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 481 I C 2.339 178.439 176.117 -0.027 0.000 1.102 481 I CA 0.969 62.260 61.300 -0.015 0.000 1.385 481 I CB -0.253 37.738 38.000 -0.015 0.000 1.064 481 I HN 0.271 nan 8.210 nan 0.000 0.414 482 L N -0.132 121.072 121.223 -0.031 0.000 2.083 482 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 482 L C 2.555 179.381 176.870 -0.072 0.000 1.083 482 L CA 1.468 56.271 54.840 -0.062 0.000 0.752 482 L CB -0.748 41.272 42.059 -0.066 0.000 0.899 482 L HN 0.240 nan 8.230 nan 0.000 0.433 483 T N -0.450 114.083 114.554 -0.034 0.000 2.812 483 T HA -0.100 4.249 4.350 -0.000 0.000 0.264 483 T C 2.010 176.695 174.700 -0.025 0.000 1.042 483 T CA 1.136 63.223 62.100 -0.021 0.000 1.140 483 T CB -0.159 68.720 68.868 0.019 0.000 0.870 483 T HN 0.430 nan 8.240 nan 0.000 0.445 484 A N 1.467 124.275 122.820 -0.020 0.000 1.908 484 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 484 A C 2.264 179.830 177.584 -0.030 0.000 1.181 484 A CA 1.605 53.631 52.037 -0.019 0.000 0.627 484 A CB -0.649 18.342 19.000 -0.014 0.000 0.818 484 A HN 0.545 nan 8.150 nan 0.000 0.445 485 Q N -1.243 118.531 119.800 -0.044 0.000 2.084 485 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 485 Q C 2.119 178.078 176.000 -0.068 0.000 0.978 485 Q CA 1.514 57.284 55.803 -0.056 0.000 0.844 485 Q CB -0.322 28.374 28.738 -0.070 0.000 0.898 485 Q HN 0.596 nan 8.270 nan 0.000 0.426 486 L N 1.225 122.394 121.223 -0.091 0.000 2.027 486 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 486 L C 1.984 178.825 176.870 -0.049 0.000 1.074 486 L CA 1.863 56.642 54.840 -0.103 0.000 0.745 486 L CB -0.631 41.340 42.059 -0.148 0.000 0.898 486 L HN 0.202 nan 8.230 nan 0.000 0.433 487 D N -0.392 119.989 120.400 -0.032 0.000 2.106 487 D HA -0.299 4.341 4.640 -0.000 0.000 0.191 487 D C 1.986 178.276 176.300 -0.015 0.000 0.997 487 D CA 1.817 55.808 54.000 -0.015 0.000 0.834 487 D CB 0.091 40.885 40.800 -0.010 0.000 0.956 487 D HN 0.586 nan 8.370 nan 0.000 0.448 488 E N 0.155 120.343 120.200 -0.020 0.000 2.106 488 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 488 E C 2.049 178.639 176.600 -0.017 0.000 0.984 488 E CA 0.685 57.075 56.400 -0.017 0.000 0.806 488 E CB -0.036 29.654 29.700 -0.018 0.000 0.750 488 E HN 0.368 nan 8.360 nan 0.000 0.458 489 E N 0.360 120.546 120.200 -0.024 0.000 2.160 489 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 489 E C 1.684 178.279 176.600 -0.009 0.000 0.991 489 E CA 0.816 57.205 56.400 -0.019 0.000 0.810 489 E CB 0.023 29.704 29.700 -0.031 0.000 0.742 489 E HN 0.289 nan 8.360 nan 0.000 0.466 490 L N -0.481 120.738 121.223 -0.007 0.000 2.612 490 L HA 0.209 4.549 4.340 -0.000 0.000 0.230 490 L C 1.286 178.154 176.870 -0.004 0.000 1.140 490 L CA 0.375 55.215 54.840 0.001 0.000 0.896 490 L CB 0.252 42.315 42.059 0.007 0.000 1.065 490 L HN 0.444 nan 8.230 nan 0.000 0.447 491 G N -0.162 108.635 108.800 -0.006 0.000 2.143 491 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.249 491 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.249 491 G C 0.892 175.788 174.900 -0.008 0.000 0.981 491 G CA 0.130 45.226 45.100 -0.007 0.000 0.665 491 G HN 0.637 nan 8.290 nan 0.000 0.528 492 G N -1.375 107.421 108.800 -0.007 0.000 2.160 492 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.251 492 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.251 492 G C 1.363 176.259 174.900 -0.007 0.000 1.008 492 G CA 1.784 46.880 45.100 -0.007 0.000 0.724 492 G HN 2.140 nan 8.290 nan 0.000 0.514 493 T N -2.118 112.431 114.554 -0.008 0.000 3.014 493 T HA 0.236 4.586 4.350 -0.000 0.000 0.263 493 T C -0.466 174.228 174.700 -0.011 0.000 1.078 493 T CA 0.860 62.952 62.100 -0.013 0.000 1.135 493 T CB -0.284 68.572 68.868 -0.020 0.000 0.895 493 T HN 0.532 nan 8.240 nan 0.000 0.480 494 P HA 0.478 nan 4.420 nan 0.000 0.281 494 P C -0.505 176.793 177.300 -0.003 0.000 1.249 494 P CA -0.532 62.569 63.100 0.000 0.000 0.810 494 P CB 1.344 33.051 31.700 0.012 0.000 1.008 495 V N 3.248 123.159 119.914 -0.005 0.000 2.555 495 V HA 0.072 4.192 4.120 -0.000 0.000 0.286 495 V C 0.785 176.849 176.094 -0.051 0.000 1.044 495 V CA 0.052 62.339 62.300 -0.022 0.000 1.026 495 V CB 0.140 31.949 31.823 -0.023 0.000 0.981 495 V HN 0.498 nan 8.190 nan 0.000 0.480 496 Q N 2.710 122.489 119.800 -0.034 0.000 2.274 496 Q HA 0.621 4.960 4.340 -0.000 0.000 0.260 496 Q C -0.430 175.558 176.000 -0.020 0.000 0.974 496 Q CA -0.213 55.574 55.803 -0.026 0.000 0.876 496 Q CB 2.161 30.899 28.738 0.001 0.000 1.297 496 Q HN 0.758 nan 8.270 nan 0.000 0.446 497 S N 2.269 117.969 115.700 -0.000 0.000 2.603 497 S HA 0.474 4.943 4.470 -0.000 0.000 0.274 497 S C -1.369 173.318 174.600 0.144 0.000 1.168 497 S CA -0.676 57.565 58.200 0.067 0.000 0.963 497 S CB 1.241 64.487 63.200 0.077 0.000 1.078 497 S HN 0.588 nan 8.310 nan 0.000 0.477 498 R N 2.933 123.502 120.500 0.115 0.000 2.407 498 R HA 0.807 5.147 4.340 -0.000 0.000 0.303 498 R C -1.492 174.864 176.300 0.093 0.000 0.981 498 R CA -0.496 55.666 56.100 0.103 0.000 0.905 498 R CB 1.494 31.827 30.300 0.054 0.000 1.099 498 R HN 0.512 nan 8.270 nan 0.000 0.459 499 V N 5.113 125.069 119.914 0.071 0.000 2.668 499 V HA 0.273 4.393 4.120 -0.000 0.000 0.304 499 V C -0.397 175.595 176.094 -0.170 0.000 1.071 499 V CA -0.904 61.405 62.300 0.015 0.000 0.894 499 V CB 1.853 33.750 31.823 0.124 0.000 1.008 499 V HN 0.628 nan 8.190 nan 0.000 0.425 500 V N 1.838 121.631 119.914 -0.202 0.000 2.837 500 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 500 V C 0.181 176.036 176.094 -0.398 0.000 1.059 500 V CA -0.712 61.379 62.300 -0.349 0.000 1.004 500 V CB 1.563 33.264 31.823 -0.203 0.000 1.045 500 V HN 1.007 nan 8.190 nan 0.000 0.465 501 Q N 1.443 120.906 119.800 -0.563 0.000 2.315 501 Q HA 0.364 4.703 4.340 -0.000 0.000 0.289 501 Q C 1.192 177.143 176.000 -0.083 0.000 1.044 501 Q CA 1.123 56.742 55.803 -0.307 0.000 0.920 501 Q CB 0.349 28.908 28.738 -0.299 0.000 1.214 501 Q HN 1.950 nan 8.270 nan 0.000 0.392 502 G N 3.547 112.365 108.800 0.030 0.000 2.234 502 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 502 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 502 G C 0.257 175.152 174.900 -0.009 0.000 0.987 502 G CA 0.416 45.521 45.100 0.008 0.000 0.625 502 G HN 0.606 nan 8.290 nan 0.000 0.532 503 K N 1.030 121.420 120.400 -0.016 0.000 2.593 503 K HA 0.343 4.662 4.320 -0.000 0.000 0.208 503 K C 0.158 176.754 176.600 -0.006 0.000 1.051 503 K CA -0.165 56.110 56.287 -0.020 0.000 1.111 503 K CB 0.742 33.222 32.500 -0.033 0.000 0.849 503 K HN 0.493 nan 8.250 nan 0.000 0.479 504 E N 2.809 123.014 120.200 0.008 0.000 2.344 504 E HA 0.096 4.446 4.350 -0.000 0.000 0.270 504 E C -2.101 174.471 176.600 -0.047 0.000 1.021 504 E CA -1.468 54.924 56.400 -0.014 0.000 0.887 504 E CB 0.159 29.846 29.700 -0.022 0.000 0.997 504 E HN 0.080 nan 8.360 nan 0.000 0.429 505 P HA 0.004 nan 4.420 nan 0.000 0.272 505 P C 0.111 177.367 177.300 -0.074 0.000 1.240 505 P CA -0.207 62.870 63.100 -0.038 0.000 0.791 505 P CB 0.971 32.679 31.700 0.015 0.000 0.978 506 A N 0.919 123.708 122.820 -0.051 0.000 1.927 506 A HA -0.288 4.031 4.320 -0.000 0.000 0.220 506 A C 2.316 179.828 177.584 -0.120 0.000 1.185 506 A CA 1.966 53.959 52.037 -0.074 0.000 0.639 506 A CB -1.865 17.106 19.000 -0.048 0.000 0.820 506 A HN 0.800 nan 8.150 nan 0.000 0.451 507 H N -0.669 118.307 119.070 -0.158 0.000 2.353 507 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 507 H C 2.007 177.135 175.328 -0.332 0.000 1.090 507 H CA 1.919 57.846 56.048 -0.202 0.000 1.327 507 H CB -0.155 29.530 29.762 -0.127 0.000 1.383 507 H HN 0.392 nan 8.280 nan 0.000 0.508 508 L N 0.546 121.547 121.223 -0.370 0.000 2.056 508 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 508 L C 2.223 178.748 176.870 -0.575 0.000 1.078 508 L CA 1.306 55.746 54.840 -0.667 0.000 0.749 508 L CB -0.657 40.859 42.059 -0.905 0.000 0.901 508 L HN 0.137 nan 8.230 nan 0.000 0.433 509 M N -0.280 119.111 119.600 -0.348 0.000 2.202 509 M HA -0.136 4.343 4.480 -0.000 0.000 0.262 509 M C 2.438 178.561 176.300 -0.296 0.000 1.063 509 M CA 1.729 56.901 55.300 -0.212 0.000 1.097 509 M CB -1.833 30.691 32.600 -0.126 0.000 1.382 509 M HN 0.663 nan 8.290 nan 0.000 0.413 510 S N -0.341 115.103 115.700 -0.425 0.000 2.522 510 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 510 S C 1.742 176.021 174.600 -0.534 0.000 0.986 510 S CA 0.207 58.164 58.200 -0.405 0.000 0.929 510 S CB -0.348 62.616 63.200 -0.392 0.000 0.769 510 S HN 0.288 nan 8.310 nan 0.000 0.529 511 L N 0.727 121.432 121.223 -0.862 0.000 2.353 511 L HA 0.219 4.559 4.340 -0.000 0.000 0.220 511 L C 0.992 177.422 176.870 -0.734 0.000 1.133 511 L CA 1.273 55.544 54.840 -0.948 0.000 0.798 511 L CB -0.998 40.310 42.059 -1.251 0.000 0.922 511 L HN 0.456 nan 8.230 nan 0.000 0.445 512 F N -1.110 118.748 119.950 -0.153 0.000 2.668 512 F HA 0.452 4.979 4.527 -0.001 0.000 0.297 512 F C 1.564 177.317 175.800 -0.080 0.000 1.124 512 F CA 0.090 58.033 58.000 -0.095 0.000 1.353 512 F CB -0.305 38.634 39.000 -0.101 0.000 0.992 512 F HN 0.040 nan 8.300 nan 0.000 0.524 513 G N 0.526 109.321 108.800 -0.009 0.000 2.212 513 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.255 513 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.255 513 G C 1.101 175.994 174.900 -0.012 0.000 1.062 513 G CA 0.056 45.150 45.100 -0.010 0.000 0.815 513 G HN 1.179 nan 8.290 nan 0.000 0.497 514 G N -1.449 107.336 108.800 -0.025 0.000 2.212 514 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.266 514 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.266 514 G C 0.583 175.476 174.900 -0.012 0.000 0.978 514 G CA 1.368 46.453 45.100 -0.025 0.000 0.632 514 G HN 1.128 nan 8.290 nan 0.000 0.537 515 K N 1.807 122.214 120.400 0.012 0.000 2.258 515 K HA 0.496 4.815 4.320 -0.000 0.000 0.264 515 K C -1.731 174.864 176.600 -0.008 0.000 1.007 515 K CA -1.218 55.065 56.287 -0.007 0.000 0.941 515 K CB 0.708 33.205 32.500 -0.006 0.000 0.966 515 K HN 0.188 nan 8.250 nan 0.000 0.480 516 P HA 0.068 nan 4.420 nan 0.000 0.278 516 P C -0.824 176.387 177.300 -0.147 0.000 1.238 516 P CA -0.389 62.662 63.100 -0.081 0.000 0.794 516 P CB 0.770 32.410 31.700 -0.101 0.000 0.955 517 M N 3.327 122.835 119.600 -0.154 0.000 2.227 517 M HA 0.205 4.685 4.480 -0.000 0.000 0.349 517 M C -0.643 175.504 176.300 -0.255 0.000 1.443 517 M CA 0.173 55.306 55.300 -0.278 0.000 1.110 517 M CB -0.407 32.041 32.600 -0.254 0.000 1.773 517 M HN 0.227 nan 8.290 nan 0.000 0.463 518 I N 6.525 126.895 120.570 -0.333 0.000 2.377 518 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 518 I C -0.813 175.051 176.117 -0.422 0.000 0.987 518 I CA -0.502 60.579 61.300 -0.365 0.000 1.185 518 I CB 1.573 39.276 38.000 -0.495 0.000 1.341 518 I HN 0.642 nan 8.210 nan 0.000 0.455 519 I N 6.661 127.075 120.570 -0.261 0.000 2.448 519 I HA 0.294 4.464 4.170 -0.000 0.000 0.281 519 I C -0.731 175.365 176.117 -0.034 0.000 1.027 519 I CA -0.329 60.881 61.300 -0.151 0.000 1.111 519 I CB 0.856 38.876 38.000 0.034 0.000 1.236 519 I HN 0.392 nan 8.210 nan 0.000 0.452 520 Y N 4.451 124.782 120.300 0.051 0.000 2.301 520 Y HA 0.304 4.854 4.550 -0.001 0.000 0.328 520 Y C 0.835 176.814 175.900 0.132 0.000 1.242 520 Y CA -0.726 57.412 58.100 0.063 0.000 1.323 520 Y CB 0.824 39.190 38.460 -0.157 0.000 1.266 520 Y HN 0.380 nan 8.280 nan 0.000 0.527 521 K N 1.456 122.016 120.400 0.266 0.000 2.355 521 K HA 0.348 4.667 4.320 -0.000 0.000 0.270 521 K C 0.500 177.300 176.600 0.333 0.000 1.003 521 K CA 0.751 57.164 56.287 0.210 0.000 0.957 521 K CB 0.393 32.944 32.500 0.085 0.000 0.939 521 K HN 0.945 nan 8.250 nan 0.000 0.482 522 G N 0.189 109.144 108.800 0.258 0.000 2.512 522 G HA2 0.175 4.135 3.960 -0.000 0.000 0.210 522 G HA3 0.175 4.135 3.960 -0.000 0.000 0.210 522 G C 0.057 175.084 174.900 0.212 0.000 1.295 522 G CA -0.392 44.827 45.100 0.198 0.000 0.934 522 G HN 1.117 nan 8.290 nan 0.000 0.554 523 G N -2.779 105.976 108.800 -0.076 0.000 2.366 523 G HA2 0.640 4.599 3.960 -0.000 0.000 0.190 523 G HA3 0.640 4.599 3.960 -0.000 0.000 0.190 523 G C -0.189 174.565 174.900 -0.244 0.000 1.299 523 G CA 1.129 46.077 45.100 -0.252 0.000 1.056 523 G HN 2.360 nan 8.290 nan 0.000 0.468 524 T N -0.641 113.835 114.554 -0.130 0.000 2.901 524 T HA 0.841 5.190 4.350 -0.000 0.000 0.293 524 T C -0.306 174.366 174.700 -0.047 0.000 1.084 524 T CA 0.838 62.879 62.100 -0.098 0.000 1.008 524 T CB 1.431 70.240 68.868 -0.098 0.000 1.170 524 T HN 2.076 nan 8.240 nan 0.000 0.509 525 S N 1.769 117.446 115.700 -0.039 0.000 2.596 525 S HA 0.501 4.970 4.470 -0.000 0.000 0.270 525 S C 0.691 175.279 174.600 -0.021 0.000 1.155 525 S CA -1.073 57.112 58.200 -0.024 0.000 0.827 525 S CB 1.696 64.884 63.200 -0.019 0.000 1.130 525 S HN 0.756 nan 8.310 nan 0.000 0.467 526 R N 0.397 120.888 120.500 -0.015 0.000 2.091 526 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 526 R C 1.612 177.904 176.300 -0.013 0.000 1.136 526 R CA 2.139 58.231 56.100 -0.013 0.000 0.959 526 R CB -0.336 29.958 30.300 -0.010 0.000 0.856 526 R HN 0.730 nan 8.270 nan 0.000 0.437 527 E N -1.242 118.950 120.200 -0.013 0.000 2.008 527 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 527 E C 1.829 178.420 176.600 -0.015 0.000 0.986 527 E CA 1.461 57.853 56.400 -0.013 0.000 0.807 527 E CB -0.356 29.337 29.700 -0.012 0.000 0.766 527 E HN 0.418 nan 8.360 nan 0.000 0.450 528 G N -0.761 108.028 108.800 -0.018 0.000 2.813 528 G HA2 0.289 4.249 3.960 -0.000 0.000 0.209 528 G HA3 0.289 4.249 3.960 -0.000 0.000 0.209 528 G C 0.832 175.716 174.900 -0.027 0.000 1.150 528 G CA 0.407 45.494 45.100 -0.021 0.000 0.785 528 G HN 0.540 nan 8.290 nan 0.000 0.535 529 G N -0.052 108.730 108.800 -0.030 0.000 2.601 529 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.261 529 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.261 529 G C -0.010 174.853 174.900 -0.061 0.000 1.289 529 G CA 0.208 45.286 45.100 -0.038 0.000 0.920 529 G HN 0.800 nan 8.290 nan 0.000 0.571 530 Q N 1.154 120.911 119.800 -0.072 0.000 2.281 530 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 530 Q C 1.148 177.088 176.000 -0.099 0.000 1.053 530 Q CA 0.771 56.504 55.803 -0.118 0.000 0.905 530 Q CB 0.057 28.729 28.738 -0.109 0.000 1.195 530 Q HN 1.169 nan 8.270 nan 0.000 0.398 531 T N 1.424 115.907 114.554 -0.118 0.000 2.900 531 T HA 0.556 4.906 4.350 -0.000 0.000 0.307 531 T C 0.171 174.841 174.700 -0.049 0.000 1.065 531 T CA -0.355 61.706 62.100 -0.066 0.000 1.105 531 T CB 0.931 69.774 68.868 -0.042 0.000 0.979 531 T HN 0.683 nan 8.240 nan 0.000 0.544 532 A N 3.668 126.478 122.820 -0.018 0.000 2.304 532 A HA 0.671 4.991 4.320 -0.000 0.000 0.301 532 A C -1.738 175.855 177.584 0.016 0.000 1.132 532 A CA -1.654 50.381 52.037 -0.003 0.000 0.819 532 A CB -0.430 18.568 19.000 -0.004 0.000 1.094 532 A HN 0.867 nan 8.150 nan 0.000 0.492 533 P HA 0.401 nan 4.420 nan 0.000 0.275 533 P C 0.013 177.323 177.300 0.016 0.000 1.227 533 P CA -0.011 63.101 63.100 0.019 0.000 0.781 533 P CB 0.879 32.571 31.700 -0.013 0.000 0.906 534 A N 2.558 125.389 122.820 0.019 0.000 2.429 534 A HA 0.203 4.522 4.320 -0.000 0.000 0.242 534 A C 1.550 179.147 177.584 0.021 0.000 1.088 534 A CA 0.421 52.467 52.037 0.015 0.000 0.784 534 A CB -0.256 18.748 19.000 0.007 0.000 1.038 534 A HN 0.647 nan 8.150 nan 0.000 0.501 535 S N -0.464 115.247 115.700 0.018 0.000 2.478 535 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 535 S C 0.582 175.202 174.600 0.033 0.000 1.008 535 S CA 0.959 59.173 58.200 0.023 0.000 0.928 535 S CB -0.070 63.141 63.200 0.017 0.000 0.781 535 S HN 0.651 nan 8.310 nan 0.000 0.518 536 T N 3.858 118.429 114.554 0.027 0.000 2.815 536 T HA 0.562 4.911 4.350 -0.000 0.000 0.289 536 T C -0.659 174.057 174.700 0.026 0.000 1.000 536 T CA -0.812 61.307 62.100 0.032 0.000 0.958 536 T CB 1.073 69.948 68.868 0.012 0.000 0.944 536 T HN 0.489 nan 8.240 nan 0.000 0.442 537 R N 2.659 123.196 120.500 0.062 0.000 2.744 537 R HA 0.801 5.141 4.340 -0.000 0.000 0.279 537 R C -1.775 174.565 176.300 0.067 0.000 0.977 537 R CA -1.119 54.998 56.100 0.029 0.000 0.906 537 R CB 1.685 32.017 30.300 0.054 0.000 1.197 537 R HN 0.396 nan 8.270 nan 0.000 0.463 538 L N 1.898 123.080 121.223 -0.068 0.000 2.362 538 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 538 L C -1.700 175.101 176.870 -0.117 0.000 1.002 538 L CA -0.579 54.285 54.840 0.041 0.000 0.818 538 L CB 1.740 43.817 42.059 0.029 0.000 1.298 538 L HN 0.639 nan 8.230 nan 0.000 0.420 539 F N 2.698 122.739 119.950 0.150 0.000 2.547 539 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 539 F C -0.192 175.538 175.800 -0.117 0.000 1.121 539 F CA -0.427 57.602 58.000 0.047 0.000 0.911 539 F CB 1.935 40.950 39.000 0.025 0.000 1.179 539 F HN 0.432 nan 8.300 nan 0.000 0.443 540 Q N 3.212 122.923 119.800 -0.147 0.000 2.303 540 Q HA 0.579 4.919 4.340 -0.000 0.000 0.257 540 Q C -1.622 174.147 176.000 -0.386 0.000 0.941 540 Q CA -0.508 54.855 55.803 -0.734 0.000 0.931 540 Q CB 1.434 29.890 28.738 -0.469 0.000 1.215 540 Q HN 0.567 nan 8.270 nan 0.000 0.437 541 V N 5.779 125.436 119.914 -0.429 0.000 2.313 541 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 541 V C -0.274 175.729 176.094 -0.152 0.000 1.017 541 V CA -0.558 61.626 62.300 -0.193 0.000 0.823 541 V CB 1.115 32.867 31.823 -0.119 0.000 1.010 541 V HN 0.710 nan 8.190 nan 0.000 0.443 542 R N 3.786 124.225 120.500 -0.102 0.000 2.561 542 R HA 0.831 5.171 4.340 -0.000 0.000 0.297 542 R C -0.761 175.516 176.300 -0.037 0.000 0.969 542 R CA -0.334 55.732 56.100 -0.056 0.000 0.879 542 R CB 1.910 32.185 30.300 -0.041 0.000 1.178 542 R HN 0.739 nan 8.270 nan 0.000 0.445 543 A N 3.323 126.129 122.820 -0.023 0.000 2.355 543 A HA 0.416 4.736 4.320 -0.000 0.000 0.324 543 A C -0.849 176.730 177.584 -0.009 0.000 1.117 543 A CA -1.006 51.019 52.037 -0.021 0.000 0.785 543 A CB 1.186 20.172 19.000 -0.024 0.000 1.254 543 A HN 0.936 nan 8.150 nan 0.000 0.453 544 N N 0.637 119.327 118.700 -0.016 0.000 2.364 544 N HA 0.181 4.921 4.740 -0.000 0.000 0.264 544 N C 0.840 176.340 175.510 -0.015 0.000 1.263 544 N CA 0.198 53.239 53.050 -0.014 0.000 0.959 544 N CB -0.085 38.388 38.487 -0.024 0.000 1.204 544 N HN 0.296 nan 8.380 nan 0.000 0.550 545 S N -0.857 114.832 115.700 -0.018 0.000 2.374 545 S HA -0.165 4.304 4.470 -0.000 0.000 0.227 545 S C 1.580 176.164 174.600 -0.026 0.000 1.037 545 S CA 1.561 59.748 58.200 -0.022 0.000 1.024 545 S CB -0.792 62.390 63.200 -0.031 0.000 0.861 545 S HN 0.792 nan 8.310 nan 0.000 0.456 546 A N -0.014 122.788 122.820 -0.029 0.000 2.238 546 A HA 0.484 4.804 4.320 -0.000 0.000 0.208 546 A C 1.713 179.277 177.584 -0.033 0.000 1.177 546 A CA 0.929 52.947 52.037 -0.032 0.000 0.804 546 A CB -0.831 18.148 19.000 -0.035 0.000 0.823 546 A HN 0.888 nan 8.150 nan 0.000 0.482 547 G N -1.819 106.963 108.800 -0.030 0.000 2.199 547 G HA2 0.028 3.987 3.960 -0.000 0.000 0.254 547 G HA3 0.028 3.987 3.960 -0.000 0.000 0.254 547 G C 0.522 175.400 174.900 -0.037 0.000 0.982 547 G CA 0.239 45.320 45.100 -0.032 0.000 0.632 547 G HN 1.669 nan 8.290 nan 0.000 0.529 548 A N 0.448 123.244 122.820 -0.040 0.000 2.488 548 A HA 0.616 4.936 4.320 -0.000 0.000 0.249 548 A C 0.574 178.134 177.584 -0.039 0.000 1.083 548 A CA 1.427 53.438 52.037 -0.044 0.000 0.768 548 A CB 0.329 19.299 19.000 -0.050 0.000 1.017 548 A HN 0.768 nan 8.150 nan 0.000 0.496 549 T N 3.261 117.790 114.554 -0.042 0.000 2.829 549 T HA 0.592 4.941 4.350 -0.000 0.000 0.280 549 T C -0.235 174.431 174.700 -0.057 0.000 0.999 549 T CA -0.412 61.660 62.100 -0.047 0.000 0.983 549 T CB 1.007 69.845 68.868 -0.050 0.000 0.968 549 T HN 0.690 nan 8.240 nan 0.000 0.446 550 R N 1.306 121.771 120.500 -0.058 0.000 2.561 550 R HA 0.735 5.075 4.340 -0.000 0.000 0.297 550 R C -1.040 175.221 176.300 -0.064 0.000 0.969 550 R CA -0.868 55.194 56.100 -0.064 0.000 0.879 550 R CB 2.008 32.283 30.300 -0.041 0.000 1.178 550 R HN 0.655 nan 8.270 nan 0.000 0.445 551 A N 3.017 125.796 122.820 -0.067 0.000 2.293 551 A HA 0.496 4.816 4.320 -0.000 0.000 0.312 551 A C -0.641 176.995 177.584 0.086 0.000 1.309 551 A CA -0.624 51.400 52.037 -0.022 0.000 0.839 551 A CB 0.847 19.793 19.000 -0.091 0.000 1.155 551 A HN 0.416 nan 8.150 nan 0.000 0.501 552 V N 2.716 122.692 119.914 0.103 0.000 2.384 552 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 552 V C 0.387 176.510 176.094 0.048 0.000 1.020 552 V CA -0.642 61.713 62.300 0.091 0.000 0.850 552 V CB 1.332 33.173 31.823 0.030 0.000 0.987 552 V HN 0.983 nan 8.190 nan 0.000 0.436 553 E N 3.559 123.708 120.200 -0.085 0.000 2.384 553 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 553 E C -0.357 176.099 176.600 -0.240 0.000 1.012 553 E CA -0.204 55.853 56.400 -0.572 0.000 0.901 553 E CB 1.230 30.541 29.700 -0.648 0.000 0.967 553 E HN 0.675 nan 8.360 nan 0.000 0.435 554 V N 1.210 120.988 119.914 -0.227 0.000 3.084 554 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 554 V C -0.705 175.341 176.094 -0.080 0.000 1.311 554 V CA -1.233 61.020 62.300 -0.078 0.000 1.062 554 V CB 0.968 32.805 31.823 0.024 0.000 1.113 554 V HN 0.572 nan 8.190 nan 0.000 0.468 555 L N 2.836 124.042 121.223 -0.027 0.000 2.360 555 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 555 L C -1.959 174.890 176.870 -0.036 0.000 1.121 555 L CA -1.033 53.790 54.840 -0.028 0.000 0.845 555 L CB 1.012 43.068 42.059 -0.005 0.000 1.143 555 L HN 0.599 nan 8.230 nan 0.000 0.452 556 P HA 0.105 nan 4.420 nan 0.000 0.230 556 P C -0.883 176.362 177.300 -0.090 0.000 1.791 556 P CA -0.114 62.942 63.100 -0.073 0.000 1.020 556 P CB -0.053 31.610 31.700 -0.063 0.000 1.977 557 K N 0.453 120.801 120.400 -0.087 0.000 2.267 557 K HA 0.582 4.902 4.320 -0.000 0.000 0.246 557 K C 1.283 177.812 176.600 -0.119 0.000 0.954 557 K CA -0.733 55.506 56.287 -0.081 0.000 0.824 557 K CB 1.662 34.139 32.500 -0.039 0.000 1.167 557 K HN -0.099 nan 8.250 nan 0.000 0.431 558 A N 1.605 124.375 122.820 -0.083 0.000 1.978 558 A HA -0.110 4.209 4.320 -0.000 0.000 0.220 558 A C 1.881 179.434 177.584 -0.053 0.000 1.170 558 A CA 2.106 54.116 52.037 -0.045 0.000 0.636 558 A CB -0.992 18.052 19.000 0.074 0.000 0.810 558 A HN 0.919 nan 8.150 nan 0.000 0.448 559 G N -0.969 107.818 108.800 -0.023 0.000 2.509 559 G HA2 0.100 4.059 3.960 -0.000 0.000 0.218 559 G HA3 0.100 4.059 3.960 -0.000 0.000 0.218 559 G C 1.423 176.312 174.900 -0.017 0.000 1.124 559 G CA 1.057 46.164 45.100 0.012 0.000 0.776 559 G HN 0.776 nan 8.290 nan 0.000 0.547 560 A N -0.057 122.715 122.820 -0.079 0.000 2.119 560 A HA 0.419 4.739 4.320 -0.000 0.000 0.216 560 A C 1.226 178.695 177.584 -0.193 0.000 1.152 560 A CA -0.144 51.857 52.037 -0.061 0.000 0.708 560 A CB -0.103 18.889 19.000 -0.014 0.000 0.805 560 A HN 0.320 nan 8.150 nan 0.000 0.460 561 L N 0.891 121.794 121.223 -0.532 0.000 2.467 561 L HA 0.197 4.536 4.340 -0.000 0.000 0.270 561 L C 0.116 176.764 176.870 -0.370 0.000 1.205 561 L CA -0.093 54.091 54.840 -1.093 0.000 0.828 561 L CB 0.216 41.341 42.059 -1.557 0.000 1.101 561 L HN 0.652 nan 8.230 nan 0.000 0.479 562 N N -1.223 117.381 118.700 -0.161 0.000 2.287 562 N HA 0.201 4.941 4.740 -0.000 0.000 0.289 562 N C -0.233 175.509 175.510 0.386 0.000 1.066 562 N CA -0.742 52.425 53.050 0.194 0.000 0.841 562 N CB 1.758 40.324 38.487 0.133 0.000 1.599 562 N HN 0.346 nan 8.380 nan 0.000 0.476 563 S N 0.714 116.647 115.700 0.388 0.000 2.469 563 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 563 S C 1.221 175.946 174.600 0.208 0.000 0.998 563 S CA 0.559 58.989 58.200 0.383 0.000 0.957 563 S CB -0.578 62.788 63.200 0.277 0.000 0.764 563 S HN 0.748 nan 8.310 nan 0.000 0.514 564 N N 0.819 119.584 118.700 0.107 0.000 2.494 564 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 564 N C -0.658 174.914 175.510 0.102 0.000 1.076 564 N CA 0.694 53.767 53.050 0.039 0.000 0.908 564 N CB 0.246 38.653 38.487 -0.132 0.000 0.967 564 N HN 0.315 nan 8.380 nan 0.000 0.449 565 D N -0.776 119.760 120.400 0.226 0.000 2.566 565 D HA 0.434 5.073 4.640 -0.000 0.000 0.254 565 D C -0.872 175.620 176.300 0.320 0.000 1.090 565 D CA -0.496 53.617 54.000 0.189 0.000 1.034 565 D CB 1.728 42.575 40.800 0.079 0.000 1.434 565 D HN 0.050 nan 8.370 nan 0.000 0.509 566 A N 0.260 123.179 122.820 0.165 0.000 2.303 566 A HA 0.725 5.044 4.320 -0.000 0.000 0.317 566 A C -1.070 176.647 177.584 0.221 0.000 1.149 566 A CA -0.349 51.843 52.037 0.259 0.000 0.822 566 A CB 0.305 19.365 19.000 0.099 0.000 1.131 566 A HN 0.417 nan 8.150 nan 0.000 0.493 567 F N 0.431 120.577 119.950 0.326 0.000 2.563 567 F HA 0.549 5.075 4.527 -0.001 0.000 0.316 567 F C -0.091 175.863 175.800 0.257 0.000 1.076 567 F CA -0.784 57.373 58.000 0.261 0.000 0.921 567 F CB 2.543 41.661 39.000 0.196 0.000 1.209 567 F HN 0.320 nan 8.300 nan 0.000 0.462 568 V N 3.914 124.063 119.914 0.392 0.000 2.513 568 V HA 0.445 4.564 4.120 -0.000 0.000 0.299 568 V C -0.747 175.582 176.094 0.391 0.000 1.035 568 V CA -0.786 61.712 62.300 0.330 0.000 0.889 568 V CB 1.986 33.916 31.823 0.179 0.000 0.988 568 V HN 0.553 nan 8.190 nan 0.000 0.440 569 L N 5.004 126.441 121.223 0.356 0.000 2.372 569 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 569 L C -0.605 176.429 176.870 0.274 0.000 0.989 569 L CA -0.436 54.583 54.840 0.298 0.000 0.841 569 L CB 1.421 43.634 42.059 0.257 0.000 1.225 569 L HN 0.576 nan 8.230 nan 0.000 0.414 570 K N 3.582 124.116 120.400 0.224 0.000 2.307 570 K HA 0.468 4.787 4.320 -0.000 0.000 0.263 570 K C -0.489 176.187 176.600 0.126 0.000 0.973 570 K CA -0.213 56.171 56.287 0.162 0.000 0.846 570 K CB 1.706 34.300 32.500 0.157 0.000 1.100 570 K HN 0.742 nan 8.250 nan 0.000 0.438 571 T N 0.614 115.232 114.554 0.105 0.000 2.938 571 T HA 0.454 4.803 4.350 -0.000 0.000 0.285 571 T C -1.962 172.769 174.700 0.052 0.000 1.028 571 T CA -1.753 60.394 62.100 0.077 0.000 1.005 571 T CB 1.510 70.434 68.868 0.092 0.000 1.157 571 T HN 0.206 nan 8.240 nan 0.000 0.550 572 P HA -0.049 nan 4.420 nan 0.000 0.216 572 P C 1.556 178.868 177.300 0.020 0.000 1.150 572 P CA 1.355 64.470 63.100 0.026 0.000 0.837 572 P CB -0.020 31.694 31.700 0.022 0.000 0.786 573 S N -2.547 113.168 115.700 0.026 0.000 2.535 573 S HA 0.521 4.991 4.470 -0.000 0.000 0.214 573 S C 0.676 175.274 174.600 -0.002 0.000 0.980 573 S CA 0.174 58.385 58.200 0.017 0.000 0.907 573 S CB -0.113 63.105 63.200 0.029 0.000 0.790 573 S HN 0.156 nan 8.310 nan 0.000 0.510 574 A N 0.032 122.848 122.820 -0.006 0.000 2.597 574 A HA 0.828 5.147 4.320 -0.000 0.000 0.292 574 A C -1.169 176.349 177.584 -0.109 0.000 1.057 574 A CA -0.382 51.599 52.037 -0.094 0.000 0.674 574 A CB 0.712 19.645 19.000 -0.111 0.000 1.278 574 A HN 1.118 nan 8.150 nan 0.000 0.416 575 A N 0.257 122.925 122.820 -0.252 0.000 2.414 575 A HA 0.870 5.190 4.320 -0.000 0.000 0.306 575 A C -1.586 175.815 177.584 -0.305 0.000 1.054 575 A CA -0.388 51.565 52.037 -0.140 0.000 0.724 575 A CB 0.918 19.886 19.000 -0.052 0.000 1.267 575 A HN 1.102 nan 8.150 nan 0.000 0.418 576 Y N 0.102 120.483 120.300 0.135 0.000 2.512 576 Y HA 0.617 5.167 4.550 -0.000 0.000 0.348 576 Y C -0.352 175.654 175.900 0.176 0.000 0.990 576 Y CA -0.664 57.538 58.100 0.169 0.000 1.033 576 Y CB 2.451 41.112 38.460 0.335 0.000 1.259 576 Y HN 0.630 nan 8.280 nan 0.000 0.461 577 L N 3.364 124.749 121.223 0.270 0.000 2.366 577 L HA 0.380 4.719 4.340 -0.000 0.000 0.266 577 L C -1.506 175.480 176.870 0.193 0.000 1.010 577 L CA -0.475 54.490 54.840 0.209 0.000 0.879 577 L CB 0.523 42.639 42.059 0.095 0.000 1.228 577 L HN 0.832 nan 8.230 nan 0.000 0.439 578 W N 5.785 127.119 121.300 0.056 0.000 2.316 578 W HA 0.534 5.194 4.660 -0.000 0.000 0.321 578 W C -1.063 175.459 176.519 0.006 0.000 1.203 578 W CA -0.188 57.101 57.345 -0.095 0.000 1.214 578 W CB 1.338 30.724 29.460 -0.123 0.000 1.169 578 W HN 0.130 nan 8.180 nan 0.000 0.561 579 V N 6.911 126.448 119.914 -0.629 0.000 2.447 579 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 579 V C 0.699 176.272 176.094 -0.867 0.000 1.021 579 V CA -0.902 61.116 62.300 -0.470 0.000 0.850 579 V CB 0.748 32.395 31.823 -0.294 0.000 1.005 579 V HN 0.796 nan 8.190 nan 0.000 0.426 580 G N 2.680 111.125 108.800 -0.592 0.000 2.491 580 G HA2 0.272 4.232 3.960 -0.000 0.000 0.238 580 G HA3 0.272 4.232 3.960 -0.000 0.000 0.238 580 G C 1.056 175.831 174.900 -0.209 0.000 1.277 580 G CA 0.394 45.257 45.100 -0.395 0.000 0.851 580 G HN 0.689 nan 8.290 nan 0.000 0.573 581 T N 1.904 116.379 114.554 -0.131 0.000 2.737 581 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 581 T C 2.392 177.080 174.700 -0.020 0.000 1.040 581 T CA 1.907 63.970 62.100 -0.062 0.000 1.142 581 T CB -0.196 68.670 68.868 -0.004 0.000 0.861 581 T HN 0.648 nan 8.240 nan 0.000 0.456 582 G N 0.576 109.385 108.800 0.014 0.000 2.777 582 G HA2 0.407 4.367 3.960 -0.000 0.000 0.211 582 G HA3 0.407 4.367 3.960 -0.000 0.000 0.211 582 G C 0.518 175.435 174.900 0.029 0.000 1.149 582 G CA 0.236 45.356 45.100 0.034 0.000 0.785 582 G HN 0.682 nan 8.290 nan 0.000 0.536 583 A N 1.126 123.955 122.820 0.015 0.000 2.520 583 A HA 0.499 4.819 4.320 -0.000 0.000 0.245 583 A C 1.104 178.688 177.584 -0.000 0.000 1.072 583 A CA 0.370 52.417 52.037 0.017 0.000 0.761 583 A CB 0.107 19.115 19.000 0.013 0.000 1.004 583 A HN 0.769 nan 8.150 nan 0.000 0.499 584 S N 1.798 117.501 115.700 0.005 0.000 2.624 584 S HA 0.236 4.705 4.470 -0.000 0.000 0.263 584 S C 0.744 175.336 174.600 -0.014 0.000 1.287 584 S CA -0.222 57.975 58.200 -0.004 0.000 0.990 584 S CB 0.680 63.880 63.200 -0.000 0.000 0.950 584 S HN 0.663 nan 8.310 nan 0.000 0.561 585 E N 0.794 120.984 120.200 -0.017 0.000 2.150 585 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 585 E C 2.281 178.867 176.600 -0.023 0.000 0.985 585 E CA 1.379 57.766 56.400 -0.022 0.000 0.814 585 E CB -0.929 28.758 29.700 -0.022 0.000 0.752 585 E HN 0.787 nan 8.360 nan 0.000 0.466 586 A N 1.080 123.888 122.820 -0.021 0.000 1.969 586 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 586 A C 1.998 179.566 177.584 -0.028 0.000 1.169 586 A CA 1.434 53.456 52.037 -0.025 0.000 0.635 586 A CB -0.333 18.653 19.000 -0.025 0.000 0.810 586 A HN 0.196 nan 8.150 nan 0.000 0.445 587 E N -0.259 119.927 120.200 -0.023 0.000 2.107 587 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 587 E C 1.994 178.581 176.600 -0.023 0.000 0.982 587 E CA 1.175 57.560 56.400 -0.025 0.000 0.809 587 E CB -0.074 29.616 29.700 -0.015 0.000 0.756 587 E HN 0.589 nan 8.360 nan 0.000 0.459 588 K N 0.115 120.503 120.400 -0.020 0.000 2.057 588 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 588 K C 2.261 178.846 176.600 -0.026 0.000 1.050 588 K CA 1.576 57.852 56.287 -0.020 0.000 0.935 588 K CB -0.138 32.346 32.500 -0.027 0.000 0.715 588 K HN 0.006 nan 8.250 nan 0.000 0.439 589 T N 0.377 114.913 114.554 -0.030 0.000 2.684 589 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 589 T C 1.970 176.645 174.700 -0.043 0.000 1.036 589 T CA 1.627 63.706 62.100 -0.034 0.000 1.148 589 T CB -0.715 68.133 68.868 -0.033 0.000 0.863 589 T HN 0.505 nan 8.240 nan 0.000 0.436 590 G N 1.107 109.880 108.800 -0.046 0.000 2.440 590 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 590 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 590 G C 1.824 176.681 174.900 -0.071 0.000 1.154 590 G CA 1.018 46.081 45.100 -0.061 0.000 0.767 590 G HN 0.598 nan 8.290 nan 0.000 0.552 591 A N 0.143 122.932 122.820 -0.051 0.000 1.902 591 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 591 A C 2.306 179.861 177.584 -0.050 0.000 1.181 591 A CA 2.014 54.026 52.037 -0.042 0.000 0.623 591 A CB -0.447 18.556 19.000 0.006 0.000 0.818 591 A HN 0.439 nan 8.150 nan 0.000 0.443 592 Q N -0.694 119.081 119.800 -0.042 0.000 2.096 592 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 592 Q C 2.002 177.965 176.000 -0.061 0.000 0.982 592 Q CA 1.618 57.395 55.803 -0.044 0.000 0.850 592 Q CB -0.072 28.643 28.738 -0.038 0.000 0.901 592 Q HN 0.632 nan 8.270 nan 0.000 0.422 593 E N 0.357 120.514 120.200 -0.071 0.000 2.106 593 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 593 E C 1.993 178.524 176.600 -0.115 0.000 0.984 593 E CA 0.525 56.875 56.400 -0.084 0.000 0.806 593 E CB -0.190 29.461 29.700 -0.082 0.000 0.750 593 E HN 0.386 nan 8.360 nan 0.000 0.458 594 L N 0.709 121.845 121.223 -0.145 0.000 2.046 594 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 594 L C 2.375 179.137 176.870 -0.180 0.000 1.077 594 L CA 1.086 55.795 54.840 -0.217 0.000 0.747 594 L CB -0.259 41.624 42.059 -0.293 0.000 0.896 594 L HN 0.158 nan 8.230 nan 0.000 0.432 595 L N -0.280 120.869 121.223 -0.123 0.000 2.083 595 L HA -0.239 4.100 4.340 -0.000 0.000 0.209 595 L C 2.826 179.652 176.870 -0.073 0.000 1.083 595 L CA 1.314 56.103 54.840 -0.085 0.000 0.752 595 L CB -0.449 41.580 42.059 -0.050 0.000 0.899 595 L HN 0.305 nan 8.230 nan 0.000 0.433 596 R N -0.223 120.234 120.500 -0.072 0.000 2.081 596 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 596 R C 2.115 178.376 176.300 -0.065 0.000 1.131 596 R CA 1.653 57.716 56.100 -0.062 0.000 0.960 596 R CB -0.250 30.015 30.300 -0.059 0.000 0.856 596 R HN 0.153 nan 8.270 nan 0.000 0.436 597 V N 0.956 120.821 119.914 -0.082 0.000 2.626 597 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 597 V C 1.904 177.964 176.094 -0.057 0.000 1.067 597 V CA 1.065 63.322 62.300 -0.073 0.000 1.081 597 V CB -0.271 31.497 31.823 -0.092 0.000 0.686 597 V HN 0.292 nan 8.190 nan 0.000 0.468 598 L N -0.521 120.661 121.223 -0.070 0.000 2.492 598 L HA 0.220 4.560 4.340 -0.000 0.000 0.223 598 L C 1.295 178.143 176.870 -0.036 0.000 1.132 598 L CA 0.807 55.617 54.840 -0.051 0.000 0.850 598 L CB -1.002 41.020 42.059 -0.063 0.000 0.966 598 L HN 0.365 nan 8.230 nan 0.000 0.454 599 R N -0.834 119.642 120.500 -0.040 0.000 3.336 599 R HA -0.165 4.175 4.340 -0.000 0.000 0.260 599 R C -0.084 176.198 176.300 -0.030 0.000 1.032 599 R CA 0.568 56.648 56.100 -0.034 0.000 0.693 599 R CB -2.106 28.177 30.300 -0.029 0.000 1.134 599 R HN 0.309 nan 8.270 nan 0.000 0.433 600 A N 0.597 123.398 122.820 -0.033 0.000 2.435 600 A HA 0.606 4.926 4.320 -0.000 0.000 0.304 600 A C -0.835 176.726 177.584 -0.039 0.000 1.064 600 A CA -0.659 51.359 52.037 -0.032 0.000 0.727 600 A CB 1.843 20.830 19.000 -0.023 0.000 1.284 600 A HN 0.201 nan 8.150 nan 0.000 0.415 601 Q N 1.890 121.662 119.800 -0.046 0.000 2.278 601 Q HA 0.544 4.884 4.340 -0.000 0.000 0.257 601 Q C -2.375 173.584 176.000 -0.067 0.000 0.928 601 Q CA -1.633 54.140 55.803 -0.050 0.000 0.932 601 Q CB 1.425 30.134 28.738 -0.049 0.000 1.221 601 Q HN 0.593 nan 8.270 nan 0.000 0.434 602 P HA 0.136 nan 4.420 nan 0.000 0.282 602 P C -1.054 176.196 177.300 -0.083 0.000 1.249 602 P CA -0.408 62.654 63.100 -0.062 0.000 0.806 602 P CB 1.128 32.818 31.700 -0.017 0.000 0.984 603 V N 3.605 123.441 119.914 -0.129 0.000 2.432 603 V HA 0.105 4.224 4.120 -0.000 0.000 0.271 603 V C 0.918 177.017 176.094 0.008 0.000 1.046 603 V CA -0.341 61.913 62.300 -0.076 0.000 0.945 603 V CB 0.468 32.219 31.823 -0.120 0.000 0.992 603 V HN 0.514 nan 8.190 nan 0.000 0.471 604 Q N 3.113 122.907 119.800 -0.010 0.000 2.304 604 Q HA 0.419 4.759 4.340 -0.000 0.000 0.260 604 Q C -0.932 175.035 176.000 -0.055 0.000 0.965 604 Q CA -0.058 55.731 55.803 -0.024 0.000 0.898 604 Q CB 1.925 30.637 28.738 -0.044 0.000 1.196 604 Q HN 0.580 nan 8.270 nan 0.000 0.402 605 V N 1.984 121.828 119.914 -0.116 0.000 2.524 605 V HA 0.436 4.556 4.120 -0.000 0.000 0.297 605 V C -0.379 175.470 176.094 -0.407 0.000 1.035 605 V CA -0.831 61.323 62.300 -0.242 0.000 0.867 605 V CB 1.637 33.259 31.823 -0.335 0.000 1.004 605 V HN 0.860 nan 8.190 nan 0.000 0.426 606 A N 3.318 125.921 122.820 -0.362 0.000 2.340 606 A HA 0.576 4.896 4.320 -0.000 0.000 0.268 606 A C 0.237 177.491 177.584 -0.551 0.000 1.100 606 A CA -0.335 51.441 52.037 -0.435 0.000 0.803 606 A CB 0.437 19.286 19.000 -0.252 0.000 1.043 606 A HN 0.939 nan 8.150 nan 0.000 0.488 607 E N 0.616 120.398 120.200 -0.697 0.000 2.415 607 E HA 0.351 4.701 4.350 -0.000 0.000 0.263 607 E C 1.118 177.670 176.600 -0.080 0.000 0.995 607 E CA 0.909 57.042 56.400 -0.446 0.000 0.915 607 E CB 0.038 29.489 29.700 -0.414 0.000 0.951 607 E HN 1.453 nan 8.360 nan 0.000 0.449 608 G N 3.085 111.954 108.800 0.116 0.000 2.213 608 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 608 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 608 G C 0.311 175.273 174.900 0.104 0.000 0.991 608 G CA 0.324 45.511 45.100 0.144 0.000 0.629 608 G HN 0.999 nan 8.290 nan 0.000 0.517 609 S N 0.107 115.824 115.700 0.030 0.000 2.665 609 S HA 0.579 5.048 4.470 -0.000 0.000 0.235 609 S C -0.388 174.192 174.600 -0.034 0.000 1.084 609 S CA -0.253 57.956 58.200 0.015 0.000 1.151 609 S CB 0.958 64.145 63.200 -0.022 0.000 1.151 609 S HN 0.335 nan 8.310 nan 0.000 0.461 610 E N 3.868 124.056 120.200 -0.019 0.000 2.338 610 E HA 0.394 4.744 4.350 -0.000 0.000 0.272 610 E C -2.073 174.479 176.600 -0.080 0.000 1.029 610 E CA -1.399 54.866 56.400 -0.225 0.000 0.872 610 E CB 0.452 29.839 29.700 -0.522 0.000 1.015 610 E HN 0.382 nan 8.360 nan 0.000 0.417 611 P HA 0.088 nan 4.420 nan 0.000 0.274 611 P C -0.251 177.092 177.300 0.072 0.000 1.237 611 P CA -0.348 62.773 63.100 0.034 0.000 0.793 611 P CB 0.902 32.651 31.700 0.082 0.000 0.977 612 D N 1.268 121.755 120.400 0.145 0.000 2.182 612 D HA -0.105 4.534 4.640 -0.000 0.000 0.201 612 D C 2.136 178.526 176.300 0.149 0.000 0.986 612 D CA 1.787 55.905 54.000 0.197 0.000 0.847 612 D CB -0.781 40.111 40.800 0.154 0.000 0.942 612 D HN 0.635 nan 8.370 nan 0.000 0.467 613 G N -0.345 108.526 108.800 0.118 0.000 2.443 613 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 613 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 613 G C 1.466 176.339 174.900 -0.045 0.000 1.131 613 G CA 0.141 45.312 45.100 0.119 0.000 0.775 613 G HN 0.281 nan 8.290 nan 0.000 0.547 614 F N 0.030 119.697 119.950 -0.471 0.000 2.084 614 F HA 0.011 4.537 4.527 -0.000 0.000 0.296 614 F C 2.451 177.954 175.800 -0.494 0.000 1.111 614 F CA 1.397 58.850 58.000 -0.913 0.000 1.224 614 F CB -0.142 38.218 39.000 -1.067 0.000 0.991 614 F HN 0.214 nan 8.300 nan 0.000 0.471 615 W N 0.955 122.178 121.300 -0.129 0.000 2.358 615 W HA -0.145 4.515 4.660 -0.000 0.000 0.303 615 W C 2.391 178.799 176.519 -0.185 0.000 1.208 615 W CA 1.105 58.347 57.345 -0.172 0.000 1.274 615 W CB -0.470 28.983 29.460 -0.012 0.000 1.138 615 W HN 0.055 nan 8.180 nan 0.000 0.515 616 E N 0.232 120.493 120.200 0.101 0.000 2.077 616 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 616 E C 2.310 178.898 176.600 -0.020 0.000 0.989 616 E CA 1.365 57.793 56.400 0.048 0.000 0.800 616 E CB -0.424 29.312 29.700 0.060 0.000 0.746 616 E HN 0.250 nan 8.360 nan 0.000 0.452 617 A N 0.642 123.408 122.820 -0.089 0.000 2.015 617 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 617 A C 1.972 179.464 177.584 -0.154 0.000 1.163 617 A CA 0.783 52.760 52.037 -0.100 0.000 0.646 617 A CB -0.283 18.664 19.000 -0.089 0.000 0.806 617 A HN 0.142 nan 8.150 nan 0.000 0.448 618 L N -1.343 119.740 121.223 -0.233 0.000 2.591 618 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 618 L C 1.519 178.334 176.870 -0.090 0.000 1.133 618 L CA 0.572 55.290 54.840 -0.203 0.000 0.880 618 L CB -0.032 41.848 42.059 -0.298 0.000 1.033 618 L HN 0.553 nan 8.230 nan 0.000 0.450 619 G N -0.364 108.405 108.800 -0.052 0.000 2.134 619 G HA2 0.017 3.977 3.960 -0.000 0.000 0.209 619 G HA3 0.017 3.977 3.960 -0.000 0.000 0.209 619 G C 0.460 175.353 174.900 -0.012 0.000 0.993 619 G CA -0.187 44.898 45.100 -0.025 0.000 0.669 619 G HN 0.813 nan 8.290 nan 0.000 0.519 620 G N -1.215 107.592 108.800 0.011 0.000 2.576 620 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 620 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 620 G C -0.362 174.521 174.900 -0.028 0.000 1.242 620 G CA 0.219 45.322 45.100 0.005 0.000 0.819 620 G HN 1.083 nan 8.290 nan 0.000 0.655 621 K N 0.236 120.536 120.400 -0.168 0.000 2.326 621 K HA 0.676 4.996 4.320 -0.000 0.000 0.275 621 K C 0.523 176.885 176.600 -0.397 0.000 1.018 621 K CA 0.498 56.437 56.287 -0.580 0.000 0.962 621 K CB 0.630 32.557 32.500 -0.954 0.000 0.953 621 K HN 1.793 nan 8.250 nan 0.000 0.475 622 A N 2.335 124.913 122.820 -0.402 0.000 2.581 622 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 622 A C -1.427 176.084 177.584 -0.121 0.000 1.119 622 A CA -0.613 51.303 52.037 -0.201 0.000 0.670 622 A CB 0.794 19.735 19.000 -0.099 0.000 1.280 622 A HN 0.807 nan 8.150 nan 0.000 0.425 623 A N -0.409 122.359 122.820 -0.087 0.000 2.445 623 A HA 0.624 4.943 4.320 -0.000 0.000 0.242 623 A C -0.178 177.411 177.584 0.008 0.000 1.075 623 A CA 0.710 52.690 52.037 -0.095 0.000 0.777 623 A CB -0.389 18.548 19.000 -0.104 0.000 1.013 623 A HN 1.923 nan 8.150 nan 0.000 0.493 624 Y N -0.649 119.621 120.300 -0.051 0.000 2.876 624 Y HA 0.729 5.279 4.550 -0.000 0.000 0.317 624 Y C -0.189 175.684 175.900 -0.046 0.000 1.369 624 Y CA -1.605 56.457 58.100 -0.064 0.000 1.101 624 Y CB 0.770 39.174 38.460 -0.092 0.000 1.346 624 Y HN 0.505 nan 8.280 nan 0.000 0.505 625 R N 1.156 121.769 120.500 0.188 0.000 2.272 625 R HA 0.479 4.819 4.340 -0.000 0.000 0.334 625 R C -0.778 175.558 176.300 0.060 0.000 1.117 625 R CA 0.080 56.212 56.100 0.054 0.000 0.966 625 R CB 0.466 30.772 30.300 0.010 0.000 1.049 625 R HN 0.743 nan 8.270 nan 0.000 0.477 626 T N 0.840 115.373 114.554 -0.035 0.000 2.894 626 T HA 0.595 4.945 4.350 -0.000 0.000 0.309 626 T C -1.335 173.371 174.700 0.010 0.000 1.208 626 T CA -0.535 61.554 62.100 -0.018 0.000 1.016 626 T CB 1.389 70.211 68.868 -0.076 0.000 1.192 626 T HN 0.599 nan 8.240 nan 0.000 0.491 627 S N 2.732 118.461 115.700 0.048 0.000 2.611 627 S HA 0.580 5.050 4.470 -0.000 0.000 0.268 627 S C -2.641 172.029 174.600 0.118 0.000 1.156 627 S CA -1.024 57.243 58.200 0.112 0.000 0.817 627 S CB 1.089 64.416 63.200 0.213 0.000 1.122 627 S HN 0.424 nan 8.310 nan 0.000 0.466 628 P HA -0.097 nan 4.420 nan 0.000 0.215 628 P C 1.611 179.012 177.300 0.168 0.000 1.157 628 P CA 1.352 64.529 63.100 0.127 0.000 0.874 628 P CB 0.016 31.786 31.700 0.118 0.000 0.790 629 R N -0.262 120.385 120.500 0.246 0.000 2.075 629 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 629 R C 2.256 178.763 176.300 0.345 0.000 1.126 629 R CA 1.329 57.638 56.100 0.349 0.000 0.963 629 R CB -1.495 29.109 30.300 0.506 0.000 0.858 629 R HN 0.110 nan 8.270 nan 0.000 0.435 630 L N 0.303 121.646 121.223 0.200 0.000 2.083 630 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 630 L C 2.201 179.078 176.870 0.013 0.000 1.083 630 L CA 1.573 56.344 54.840 -0.115 0.000 0.752 630 L CB -0.298 41.587 42.059 -0.291 0.000 0.899 630 L HN 0.184 nan 8.230 nan 0.000 0.433 631 K N -0.736 119.709 120.400 0.076 0.000 2.288 631 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 631 K C 0.482 177.131 176.600 0.080 0.000 1.048 631 K CA 0.204 56.539 56.287 0.080 0.000 0.956 631 K CB -0.075 32.474 32.500 0.082 0.000 0.746 631 K HN 0.273 nan 8.250 nan 0.000 0.461 632 D N 1.401 121.866 120.400 0.109 0.000 2.417 632 D HA -0.040 4.599 4.640 -0.000 0.000 0.250 632 D C 0.633 176.985 176.300 0.088 0.000 1.166 632 D CA 0.476 54.539 54.000 0.104 0.000 0.881 632 D CB 1.206 42.088 40.800 0.137 0.000 1.164 632 D HN 0.003 nan 8.370 nan 0.000 0.467 633 K N 3.128 123.564 120.400 0.060 0.000 2.098 633 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 633 K C 1.860 178.486 176.600 0.045 0.000 1.051 633 K CA 0.272 56.586 56.287 0.044 0.000 0.957 633 K CB 0.244 32.758 32.500 0.023 0.000 0.738 633 K HN 0.243 nan 8.250 nan 0.000 0.447 634 K N 0.729 121.156 120.400 0.045 0.000 2.103 634 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 634 K C 1.048 177.667 176.600 0.031 0.000 1.048 634 K CA 1.113 57.420 56.287 0.033 0.000 0.930 634 K CB -0.181 32.340 32.500 0.034 0.000 0.716 634 K HN 0.276 nan 8.250 nan 0.000 0.444 639 P HA 0.117 nan 4.420 nan 0.000 0.269 639 P C -2.451 174.791 177.300 -0.097 0.000 1.209 639 P CA -1.059 62.011 63.100 -0.049 0.000 0.776 639 P CB 0.625 32.301 31.700 -0.039 0.000 0.876 640 P HA 0.269 nan 4.420 nan 0.000 0.269 640 P C -0.374 176.801 177.300 -0.208 0.000 1.215 640 P CA 0.045 62.956 63.100 -0.316 0.000 0.780 640 P CB 0.585 31.815 31.700 -0.783 0.000 0.898 641 R N 1.105 121.524 120.500 -0.134 0.000 2.575 641 R HA 0.610 4.950 4.340 -0.000 0.000 0.293 641 R C -1.157 175.020 176.300 -0.206 0.000 0.983 641 R CA -0.979 55.012 56.100 -0.183 0.000 0.887 641 R CB 1.589 31.848 30.300 -0.069 0.000 1.184 641 R HN 0.313 nan 8.270 nan 0.000 0.445 642 L N 3.044 124.046 121.223 -0.368 0.000 2.334 642 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 642 L C -1.569 175.050 176.870 -0.419 0.000 1.014 642 L CA -0.208 54.514 54.840 -0.196 0.000 0.815 642 L CB 1.069 43.057 42.059 -0.119 0.000 1.268 642 L HN 0.480 nan 8.230 nan 0.000 0.428 643 F N 3.127 123.139 119.950 0.104 0.000 2.565 643 F HA 0.754 5.281 4.527 -0.000 0.000 0.313 643 F C 0.134 175.995 175.800 0.102 0.000 1.091 643 F CA -0.689 57.360 58.000 0.083 0.000 0.915 643 F CB 1.965 41.013 39.000 0.080 0.000 1.208 643 F HN 0.569 nan 8.300 nan 0.000 0.453 644 A N 1.690 124.650 122.820 0.232 0.000 2.274 644 A HA 0.669 4.988 4.320 -0.000 0.000 0.309 644 A C -1.068 176.577 177.584 0.101 0.000 1.226 644 A CA -0.460 51.677 52.037 0.167 0.000 0.853 644 A CB 0.048 19.113 19.000 0.107 0.000 1.146 644 A HN 0.860 nan 8.150 nan 0.000 0.518 645 C N 1.784 121.143 119.300 0.097 0.000 2.322 645 C HA 0.867 5.327 4.460 -0.000 0.000 0.324 645 C C 0.500 175.472 174.990 -0.030 0.000 1.284 645 C CA -0.529 58.454 59.018 -0.058 0.000 1.606 645 C CB 0.252 28.081 27.740 0.147 0.000 2.251 645 C HN 0.915 nan 8.230 nan 0.000 0.502 646 S N 1.293 116.855 115.700 -0.230 0.000 2.535 646 S HA 0.449 4.919 4.470 -0.000 0.000 0.272 646 S C -0.343 174.235 174.600 -0.036 0.000 1.149 646 S CA -0.636 57.544 58.200 -0.033 0.000 0.888 646 S CB 0.786 63.981 63.200 -0.008 0.000 1.110 646 S HN 0.938 nan 8.310 nan 0.000 0.463 647 N N 2.401 121.177 118.700 0.126 0.000 2.338 647 N HA 0.158 4.898 4.740 -0.000 0.000 0.251 647 N C 0.963 176.522 175.510 0.082 0.000 1.199 647 N CA -0.460 52.673 53.050 0.139 0.000 0.879 647 N CB 0.183 38.811 38.487 0.235 0.000 1.159 647 N HN 0.580 nan 8.380 nan 0.000 0.514 648 K N 1.488 121.921 120.400 0.055 0.000 2.217 648 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 648 K C 1.718 178.339 176.600 0.034 0.000 1.051 648 K CA 0.976 57.290 56.287 0.045 0.000 0.952 648 K CB -0.307 32.218 32.500 0.042 0.000 0.736 648 K HN 0.503 nan 8.250 nan 0.000 0.453 649 I N -3.063 117.523 120.570 0.027 0.000 3.646 649 I HA 0.368 4.537 4.170 -0.000 0.000 0.301 649 I C 0.985 177.118 176.117 0.027 0.000 1.276 649 I CA 0.419 61.731 61.300 0.022 0.000 1.254 649 I CB 0.088 38.095 38.000 0.012 0.000 1.020 649 I HN 0.386 nan 8.210 nan 0.000 0.473 650 G N 2.176 110.998 108.800 0.037 0.000 2.238 650 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 650 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 650 G C 0.328 175.260 174.900 0.053 0.000 0.996 650 G CA 0.033 45.157 45.100 0.040 0.000 0.632 650 G HN 0.706 nan 8.290 nan 0.000 0.503 651 R N -1.311 119.225 120.500 0.061 0.000 2.799 651 R HA 0.731 5.071 4.340 -0.000 0.000 0.270 651 R C -0.927 175.446 176.300 0.123 0.000 1.010 651 R CA -1.173 54.983 56.100 0.093 0.000 0.916 651 R CB 0.896 31.240 30.300 0.072 0.000 1.228 651 R HN 0.312 nan 8.270 nan 0.000 0.469 652 F N 2.439 122.398 119.950 0.016 0.000 2.472 652 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 652 F C -0.330 175.481 175.800 0.018 0.000 1.090 652 F CA 0.050 58.062 58.000 0.019 0.000 1.188 652 F CB 0.998 40.007 39.000 0.015 0.000 1.105 652 F HN 0.415 nan 8.300 nan 0.000 0.536 653 V N 4.974 124.514 119.914 -0.624 0.000 3.078 653 V HA 0.662 4.781 4.120 -0.000 0.000 0.311 653 V C -0.856 174.910 176.094 -0.547 0.000 1.138 653 V CA -1.081 60.951 62.300 -0.446 0.000 1.007 653 V CB 2.089 33.799 31.823 -0.189 0.000 1.045 653 V HN 0.636 nan 8.190 nan 0.000 0.432 654 I N 2.153 122.544 120.570 -0.298 0.000 2.468 654 I HA 0.638 4.807 4.170 -0.000 0.000 0.285 654 I C -0.890 175.222 176.117 -0.007 0.000 1.039 654 I CA -0.309 60.892 61.300 -0.166 0.000 1.074 654 I CB 1.957 39.859 38.000 -0.163 0.000 1.228 654 I HN 0.680 nan 8.210 nan 0.000 0.436 655 E N 4.539 124.787 120.200 0.081 0.000 2.288 655 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 655 E C -0.898 175.824 176.600 0.203 0.000 0.885 655 E CA -0.855 55.624 56.400 0.132 0.000 0.767 655 E CB 2.490 32.218 29.700 0.046 0.000 1.220 655 E HN 0.512 nan 8.360 nan 0.000 0.427 656 E N 0.813 121.092 120.200 0.132 0.000 2.373 656 E HA 0.237 4.587 4.350 -0.000 0.000 0.267 656 E C -0.871 175.653 176.600 -0.127 0.000 1.032 656 E CA -0.389 55.916 56.400 -0.158 0.000 0.889 656 E CB 0.815 30.377 29.700 -0.230 0.000 0.984 656 E HN 0.102 nan 8.360 nan 0.000 0.425 657 V N 7.471 127.272 119.914 -0.188 0.000 2.318 657 V HA 0.320 4.440 4.120 -0.000 0.000 0.271 657 V C -1.860 174.150 176.094 -0.141 0.000 1.030 657 V CA -1.410 60.822 62.300 -0.113 0.000 0.844 657 V CB 0.515 32.298 31.823 -0.067 0.000 1.015 657 V HN 0.747 nan 8.190 nan 0.000 0.460 658 P HA 0.650 nan 4.420 nan 0.000 0.282 658 P C 0.374 177.629 177.300 -0.076 0.000 1.287 658 P CA 0.417 63.459 63.100 -0.097 0.000 0.792 658 P CB 1.202 32.860 31.700 -0.071 0.000 1.163 659 G N -0.147 108.612 108.800 -0.069 0.000 2.681 659 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 659 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 659 G C -0.750 174.113 174.900 -0.062 0.000 1.353 659 G CA -0.627 44.440 45.100 -0.055 0.000 0.872 659 G HN 0.599 nan 8.290 nan 0.000 0.557 660 E N 0.149 120.321 120.200 -0.047 0.000 2.384 660 E HA 0.270 4.620 4.350 -0.000 0.000 0.266 660 E C 0.822 177.389 176.600 -0.056 0.000 1.012 660 E CA -0.172 56.201 56.400 -0.045 0.000 0.901 660 E CB 0.550 30.236 29.700 -0.022 0.000 0.967 660 E HN 0.479 nan 8.360 nan 0.000 0.435 661 L N 4.241 125.403 121.223 -0.100 0.000 2.407 661 L HA 0.164 4.503 4.340 -0.000 0.000 0.282 661 L C 0.453 177.350 176.870 0.045 0.000 1.110 661 L CA 0.158 54.903 54.840 -0.159 0.000 0.863 661 L CB -0.212 41.535 42.059 -0.519 0.000 1.207 661 L HN 0.238 nan 8.230 nan 0.000 0.454 662 M N 2.439 122.131 119.600 0.155 0.000 2.578 662 M HA 0.193 4.673 4.480 -0.000 0.000 0.321 662 M C 0.793 177.207 176.300 0.191 0.000 1.182 662 M CA -0.397 54.998 55.300 0.160 0.000 0.965 662 M CB 2.030 34.634 32.600 0.008 0.000 1.694 662 M HN 0.533 nan 8.290 nan 0.000 0.461 663 Q N 1.399 121.136 119.800 -0.106 0.000 2.170 663 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 663 Q C 1.615 177.341 176.000 -0.455 0.000 0.976 663 Q CA 1.846 57.326 55.803 -0.538 0.000 0.858 663 Q CB 0.208 28.200 28.738 -1.243 0.000 0.907 663 Q HN 0.734 nan 8.270 nan 0.000 0.433 664 E N 0.134 120.130 120.200 -0.340 0.000 2.265 664 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 664 E C 0.557 177.173 176.600 0.026 0.000 0.996 664 E CA 1.315 57.676 56.400 -0.065 0.000 0.832 664 E CB -0.051 29.648 29.700 -0.001 0.000 0.756 664 E HN 0.403 nan 8.360 nan 0.000 0.491 665 D N 0.994 121.402 120.400 0.013 0.000 2.269 665 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 665 D C 0.624 176.950 176.300 0.042 0.000 0.963 665 D CA 0.447 54.476 54.000 0.048 0.000 0.864 665 D CB -0.056 40.786 40.800 0.071 0.000 0.936 665 D HN 0.266 nan 8.370 nan 0.000 0.505 666 L N 1.608 122.812 121.223 -0.032 0.000 2.454 666 L HA 0.209 4.549 4.340 -0.000 0.000 0.284 666 L C 0.481 177.349 176.870 -0.003 0.000 1.139 666 L CA -0.645 54.051 54.840 -0.240 0.000 0.911 666 L CB 0.236 41.789 42.059 -0.842 0.000 1.262 666 L HN -0.141 nan 8.230 nan 0.000 0.453 667 A N 2.202 125.101 122.820 0.132 0.000 2.476 667 A HA 0.204 4.524 4.320 -0.000 0.000 0.275 667 A C 1.487 179.281 177.584 0.349 0.000 1.133 667 A CA -0.007 52.162 52.037 0.219 0.000 0.797 667 A CB 0.030 19.137 19.000 0.178 0.000 1.081 667 A HN 0.841 nan 8.150 nan 0.000 0.510 668 T N -0.536 114.196 114.554 0.297 0.000 3.072 668 T HA -0.093 4.256 4.350 -0.000 0.000 0.266 668 T C 0.622 175.387 174.700 0.108 0.000 1.127 668 T CA 1.212 63.444 62.100 0.220 0.000 1.107 668 T CB -0.248 68.655 68.868 0.058 0.000 0.910 668 T HN 0.718 nan 8.240 nan 0.000 0.513 669 D N -0.082 120.393 120.400 0.124 0.000 2.363 669 D HA 0.171 4.811 4.640 -0.000 0.000 0.214 669 D C 0.001 176.363 176.300 0.103 0.000 1.093 669 D CA -0.391 53.658 54.000 0.082 0.000 0.837 669 D CB 0.089 40.928 40.800 0.066 0.000 0.948 669 D HN 0.295 nan 8.370 nan 0.000 0.507 670 D N -0.672 119.826 120.400 0.162 0.000 2.758 670 D HA 0.408 5.048 4.640 -0.000 0.000 0.279 670 D C -0.583 175.860 176.300 0.238 0.000 1.111 670 D CA -0.701 53.406 54.000 0.179 0.000 1.109 670 D CB 2.141 43.043 40.800 0.170 0.000 1.428 670 D HN -0.217 nan 8.370 nan 0.000 0.586 671 V N 1.170 121.239 119.914 0.258 0.000 2.628 671 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 671 V C -0.287 176.033 176.094 0.377 0.000 1.045 671 V CA -0.632 61.854 62.300 0.309 0.000 0.905 671 V CB 1.778 33.748 31.823 0.245 0.000 0.997 671 V HN 0.376 nan 8.190 nan 0.000 0.436 672 M N 5.009 124.906 119.600 0.495 0.000 2.465 672 M HA 0.598 5.078 4.480 -0.000 0.000 0.316 672 M C -1.033 175.555 176.300 0.480 0.000 1.121 672 M CA -0.468 55.111 55.300 0.465 0.000 0.934 672 M CB 1.847 34.729 32.600 0.470 0.000 1.692 672 M HN 0.353 nan 8.290 nan 0.000 0.444 673 L N 3.454 124.949 121.223 0.452 0.000 2.313 673 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 673 L C -0.672 176.505 176.870 0.512 0.000 1.013 673 L CA -0.489 54.630 54.840 0.464 0.000 0.816 673 L CB 1.802 44.082 42.059 0.368 0.000 1.236 673 L HN 0.515 nan 8.230 nan 0.000 0.419 674 L N 3.815 125.346 121.223 0.513 0.000 2.295 674 L HA 0.377 4.716 4.340 -0.000 0.000 0.281 674 L C -0.932 176.136 176.870 0.330 0.000 1.018 674 L CA -0.305 54.763 54.840 0.381 0.000 0.841 674 L CB 1.482 43.770 42.059 0.381 0.000 1.218 674 L HN 0.576 nan 8.230 nan 0.000 0.424 675 D N 2.783 123.336 120.400 0.256 0.000 2.428 675 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 675 D C 1.051 177.383 176.300 0.054 0.000 1.123 675 D CA -0.154 53.962 54.000 0.193 0.000 0.869 675 D CB 1.337 42.340 40.800 0.338 0.000 1.032 675 D HN 0.574 nan 8.370 nan 0.000 0.506 676 T N 1.187 115.736 114.554 -0.009 0.000 3.278 676 T HA 0.039 4.388 4.350 -0.000 0.000 0.251 676 T C 1.428 176.201 174.700 0.121 0.000 1.039 676 T CA -0.407 61.631 62.100 -0.103 0.000 0.935 676 T CB -0.566 68.246 68.868 -0.093 0.000 1.034 676 T HN 0.648 nan 8.240 nan 0.000 0.575 677 W N 1.843 123.081 121.300 -0.103 0.000 0.513 677 W HA -0.397 4.263 4.660 -0.000 0.000 0.215 677 W C 0.268 176.715 176.519 -0.120 0.000 0.928 677 W CA 2.085 59.350 57.345 -0.134 0.000 0.473 677 W CB -1.535 27.838 29.460 -0.145 0.000 1.889 677 W HN 0.630 nan 8.180 nan 0.000 0.736 678 D N 1.166 121.563 120.400 -0.004 0.000 2.349 678 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 678 D C 0.605 176.824 176.300 -0.135 0.000 1.029 678 D CA 1.427 55.368 54.000 -0.099 0.000 0.879 678 D CB 0.128 40.953 40.800 0.041 0.000 0.906 678 D HN 0.387 nan 8.370 nan 0.000 0.528 679 Q N -0.804 118.906 119.800 -0.150 0.000 2.578 679 Q HA 0.469 4.809 4.340 -0.000 0.000 0.284 679 Q C -2.276 173.585 176.000 -0.232 0.000 0.960 679 Q CA -0.873 54.794 55.803 -0.226 0.000 0.809 679 Q CB 2.090 30.669 28.738 -0.265 0.000 1.462 679 Q HN -0.070 nan 8.270 nan 0.000 0.392 680 V N 2.725 122.473 119.914 -0.277 0.000 2.525 680 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 680 V C -1.111 174.904 176.094 -0.131 0.000 1.034 680 V CA -0.554 61.678 62.300 -0.114 0.000 0.863 680 V CB 1.224 33.026 31.823 -0.036 0.000 0.999 680 V HN 0.612 nan 8.190 nan 0.000 0.423 681 F N 3.239 123.338 119.950 0.247 0.000 2.404 681 F HA 0.582 5.109 4.527 -0.001 0.000 0.339 681 F C 0.326 176.322 175.800 0.327 0.000 1.105 681 F CA -0.719 57.480 58.000 0.331 0.000 1.087 681 F CB 1.822 41.180 39.000 0.597 0.000 1.143 681 F HN 0.187 nan 8.300 nan 0.000 0.491 682 V N 3.417 123.587 119.914 0.426 0.000 2.275 682 V HA 0.085 4.204 4.120 -0.000 0.000 0.272 682 V C -0.862 175.419 176.094 0.311 0.000 1.028 682 V CA -0.919 61.580 62.300 0.332 0.000 0.810 682 V CB 0.307 32.247 31.823 0.194 0.000 1.043 682 V HN 0.757 nan 8.190 nan 0.000 0.453 683 W N 5.632 127.042 121.300 0.184 0.000 2.322 683 W HA 0.582 5.241 4.660 -0.000 0.000 0.307 683 W C -0.504 176.051 176.519 0.061 0.000 1.220 683 W CA -0.376 56.993 57.345 0.041 0.000 1.210 683 W CB 1.272 30.779 29.460 0.079 0.000 1.223 683 W HN 0.346 nan 8.180 nan 0.000 0.511 684 V N 8.010 127.593 119.914 -0.552 0.000 2.313 684 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 684 V C 0.929 176.466 176.094 -0.929 0.000 1.017 684 V CA -0.828 61.191 62.300 -0.468 0.000 0.823 684 V CB 0.406 32.056 31.823 -0.289 0.000 1.010 684 V HN 0.769 nan 8.190 nan 0.000 0.443 685 G N 3.466 111.850 108.800 -0.694 0.000 2.491 685 G HA2 0.162 4.122 3.960 -0.000 0.000 0.238 685 G HA3 0.162 4.122 3.960 -0.000 0.000 0.238 685 G C 0.888 175.567 174.900 -0.368 0.000 1.277 685 G CA -0.074 44.673 45.100 -0.588 0.000 0.851 685 G HN 0.914 nan 8.290 nan 0.000 0.573 686 K N -0.046 120.153 120.400 -0.334 0.000 2.283 686 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 686 K C 0.169 176.699 176.600 -0.118 0.000 1.048 686 K CA 1.407 57.566 56.287 -0.213 0.000 0.948 686 K CB 0.226 32.611 32.500 -0.192 0.000 0.742 686 K HN 0.331 nan 8.250 nan 0.000 0.458 687 D N 1.776 122.125 120.400 -0.085 0.000 2.424 687 D HA 0.017 4.657 4.640 -0.000 0.000 0.220 687 D C -0.099 176.192 176.300 -0.014 0.000 1.150 687 D CA 0.052 54.030 54.000 -0.035 0.000 0.831 687 D CB 0.784 41.577 40.800 -0.011 0.000 0.981 687 D HN 0.307 nan 8.370 nan 0.000 0.500 688 S N 0.243 115.927 115.700 -0.027 0.000 2.592 688 S HA 0.227 4.697 4.470 -0.000 0.000 0.271 688 S C 0.454 175.054 174.600 0.001 0.000 1.326 688 S CA -0.701 57.503 58.200 0.007 0.000 1.024 688 S CB 1.879 65.088 63.200 0.016 0.000 0.921 688 S HN -0.109 nan 8.310 nan 0.000 0.527 689 Q N 1.094 120.909 119.800 0.025 0.000 2.260 689 Q HA 0.270 4.610 4.340 -0.000 0.000 0.242 689 Q C 1.027 177.031 176.000 0.007 0.000 0.932 689 Q CA -0.733 55.079 55.803 0.015 0.000 0.891 689 Q CB 0.803 29.558 28.738 0.028 0.000 1.222 689 Q HN 0.781 nan 8.270 nan 0.000 0.453 690 E N 1.866 122.060 120.200 -0.010 0.000 2.114 690 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 690 E C 1.378 177.960 176.600 -0.029 0.000 1.008 690 E CA 1.673 58.059 56.400 -0.023 0.000 0.810 690 E CB 0.297 29.980 29.700 -0.028 0.000 0.739 690 E HN 0.560 nan 8.360 nan 0.000 0.456 691 E N 0.409 120.594 120.200 -0.026 0.000 2.204 691 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 691 E C 1.973 178.522 176.600 -0.086 0.000 0.990 691 E CA 1.040 57.404 56.400 -0.059 0.000 0.821 691 E CB -0.161 29.518 29.700 -0.035 0.000 0.750 691 E HN 0.406 nan 8.360 nan 0.000 0.477 692 E N 0.810 121.025 120.200 0.025 0.000 2.106 692 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 692 E C 1.976 178.631 176.600 0.091 0.000 0.984 692 E CA 0.964 57.455 56.400 0.152 0.000 0.806 692 E CB -0.063 29.768 29.700 0.219 0.000 0.750 692 E HN 0.154 nan 8.360 nan 0.000 0.458 693 K N 0.718 121.136 120.400 0.029 0.000 2.062 693 K HA -0.095 4.224 4.320 -0.000 0.000 0.205 693 K C 2.065 178.640 176.600 -0.041 0.000 1.051 693 K CA 1.533 57.829 56.287 0.016 0.000 0.941 693 K CB 0.046 32.544 32.500 -0.004 0.000 0.719 693 K HN -0.016 nan 8.250 nan 0.000 0.440 694 T N 1.670 116.170 114.554 -0.091 0.000 2.652 694 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 694 T C 1.563 176.150 174.700 -0.189 0.000 1.039 694 T CA 1.351 63.380 62.100 -0.118 0.000 1.153 694 T CB -0.181 68.616 68.868 -0.117 0.000 0.863 694 T HN 0.303 nan 8.240 nan 0.000 0.428 695 E N 1.106 121.084 120.200 -0.371 0.000 2.150 695 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 695 E C 2.565 178.921 176.600 -0.407 0.000 0.985 695 E CA 0.978 57.000 56.400 -0.630 0.000 0.814 695 E CB -0.324 28.471 29.700 -1.508 0.000 0.752 695 E HN 0.514 nan 8.360 nan 0.000 0.466 696 A N 1.141 123.869 122.820 -0.154 0.000 1.930 696 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 696 A C 2.323 179.952 177.584 0.076 0.000 1.175 696 A CA 0.823 52.960 52.037 0.166 0.000 0.627 696 A CB -0.596 18.566 19.000 0.270 0.000 0.815 696 A HN 0.146 nan 8.150 nan 0.000 0.443 697 L N -0.739 120.492 121.223 0.013 0.000 2.083 697 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 697 L C 2.737 179.603 176.870 -0.007 0.000 1.083 697 L CA 1.727 56.571 54.840 0.008 0.000 0.752 697 L CB -0.713 41.338 42.059 -0.013 0.000 0.899 697 L HN 0.325 nan 8.230 nan 0.000 0.433 698 T N -1.300 113.231 114.554 -0.037 0.000 2.821 698 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 698 T C 2.105 176.805 174.700 -0.001 0.000 1.046 698 T CA 1.583 63.662 62.100 -0.036 0.000 1.139 698 T CB -0.030 68.793 68.868 -0.076 0.000 0.871 698 T HN 0.282 nan 8.240 nan 0.000 0.454 699 S N 1.347 117.064 115.700 0.028 0.000 2.395 699 S HA 0.117 4.586 4.470 -0.000 0.000 0.225 699 S C 2.579 177.218 174.600 0.065 0.000 1.027 699 S CA 0.706 58.944 58.200 0.063 0.000 0.965 699 S CB -0.444 62.837 63.200 0.135 0.000 0.812 699 S HN 0.557 nan 8.310 nan 0.000 0.482 700 A N 2.250 125.111 122.820 0.068 0.000 1.858 700 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 700 A C 2.032 179.642 177.584 0.043 0.000 1.190 700 A CA 1.811 53.892 52.037 0.075 0.000 0.617 700 A CB -0.630 18.408 19.000 0.063 0.000 0.827 700 A HN 0.431 nan 8.150 nan 0.000 0.443 701 K N -0.678 119.730 120.400 0.013 0.000 2.113 701 K HA -0.205 4.114 4.320 -0.000 0.000 0.208 701 K C 2.359 178.958 176.600 -0.002 0.000 1.047 701 K CA 1.702 57.981 56.287 -0.014 0.000 0.928 701 K CB -0.177 32.312 32.500 -0.019 0.000 0.716 701 K HN 0.454 nan 8.250 nan 0.000 0.446 702 R N -0.589 119.928 120.500 0.028 0.000 2.062 702 R HA -0.141 4.198 4.340 -0.000 0.000 0.229 702 R C 2.260 178.618 176.300 0.097 0.000 1.128 702 R CA 1.469 57.594 56.100 0.043 0.000 0.960 702 R CB -0.381 29.943 30.300 0.040 0.000 0.855 702 R HN 0.373 nan 8.270 nan 0.000 0.432 703 Y N 0.605 120.873 120.300 -0.054 0.000 2.224 703 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 703 Y C 1.994 177.849 175.900 -0.075 0.000 1.146 703 Y CA 1.244 59.308 58.100 -0.060 0.000 1.182 703 Y CB 0.045 38.452 38.460 -0.089 0.000 0.983 703 Y HN 0.068 nan 8.280 nan 0.000 0.524 704 I N 0.336 120.835 120.570 -0.119 0.000 2.315 704 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 704 I C 1.847 177.854 176.117 -0.183 0.000 1.117 704 I CA 1.519 62.658 61.300 -0.268 0.000 1.404 704 I CB -0.231 37.629 38.000 -0.232 0.000 1.071 704 I HN 0.234 nan 8.210 nan 0.000 0.419 705 E N -0.110 120.038 120.200 -0.087 0.000 2.435 705 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 705 E C 1.807 178.389 176.600 -0.030 0.000 1.029 705 E CA 1.095 57.460 56.400 -0.060 0.000 0.865 705 E CB 0.075 29.753 29.700 -0.036 0.000 0.833 705 E HN 0.528 nan 8.360 nan 0.000 0.510 706 T N -1.466 113.086 114.554 -0.004 0.000 3.163 706 T HA -0.033 4.317 4.350 -0.000 0.000 0.260 706 T C 0.411 175.122 174.700 0.019 0.000 1.156 706 T CA 0.318 62.436 62.100 0.031 0.000 1.072 706 T CB 0.211 69.136 68.868 0.095 0.000 0.937 706 T HN -0.114 nan 8.240 nan 0.000 0.528 716 P HA 0.473 nan 4.420 nan 0.000 0.271 716 P C -0.650 176.559 177.300 -0.152 0.000 1.216 716 P CA -0.424 62.600 63.100 -0.126 0.000 0.776 716 P CB 0.569 32.198 31.700 -0.117 0.000 0.881 717 I N 2.093 122.597 120.570 -0.109 0.000 2.371 717 I HA 0.166 4.335 4.170 -0.000 0.000 0.282 717 I C -0.059 176.025 176.117 -0.055 0.000 1.031 717 I CA -0.177 61.070 61.300 -0.087 0.000 1.180 717 I CB 1.034 39.004 38.000 -0.050 0.000 1.336 717 I HN 0.196 nan 8.210 nan 0.000 0.467 718 T N 5.627 120.138 114.554 -0.071 0.000 2.749 718 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 718 T C 0.085 174.870 174.700 0.140 0.000 0.970 718 T CA -0.465 61.649 62.100 0.023 0.000 0.980 718 T CB 1.478 70.354 68.868 0.013 0.000 0.924 718 T HN 0.104 nan 8.240 nan 0.000 0.456 719 V N 4.974 124.947 119.914 0.098 0.000 2.461 719 V HA 0.537 4.657 4.120 -0.000 0.000 0.275 719 V C 0.367 176.501 176.094 0.067 0.000 1.047 719 V CA -0.554 61.796 62.300 0.083 0.000 0.955 719 V CB 0.903 32.739 31.823 0.023 0.000 0.988 719 V HN 0.789 nan 8.190 nan 0.000 0.471 720 V N 2.711 122.642 119.914 0.030 0.000 2.876 720 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 720 V C -0.756 175.204 176.094 -0.224 0.000 1.085 720 V CA -1.009 61.256 62.300 -0.058 0.000 0.945 720 V CB 2.375 34.141 31.823 -0.094 0.000 1.017 720 V HN 0.700 nan 8.190 nan 0.000 0.428 721 K N 2.387 122.668 120.400 -0.199 0.000 2.203 721 K HA 0.421 4.740 4.320 -0.000 0.000 0.251 721 K C -0.441 175.953 176.600 -0.345 0.000 0.944 721 K CA -0.576 55.532 56.287 -0.299 0.000 0.829 721 K CB 2.212 34.654 32.500 -0.096 0.000 1.125 721 K HN 1.015 nan 8.250 nan 0.000 0.430 722 Q N 0.315 119.688 119.800 -0.711 0.000 2.308 722 Q HA 0.021 4.360 4.340 -0.000 0.000 0.313 722 Q C 0.626 176.515 176.000 -0.184 0.000 1.075 722 Q CA 1.705 57.164 55.803 -0.572 0.000 0.995 722 Q CB -0.047 28.176 28.738 -0.858 0.000 1.107 722 Q HN 0.870 nan 8.270 nan 0.000 0.380 723 G N 3.532 112.342 108.800 0.016 0.000 2.176 723 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 723 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 723 G C 0.010 174.619 174.900 -0.485 0.000 0.979 723 G CA 0.212 45.236 45.100 -0.127 0.000 0.641 723 G HN 0.646 nan 8.290 nan 0.000 0.530 724 F N 1.283 121.294 119.950 0.102 0.000 2.790 724 F HA 0.453 4.980 4.527 -0.000 0.000 0.371 724 F C 0.358 176.174 175.800 0.026 0.000 1.293 724 F CA -0.801 57.230 58.000 0.052 0.000 1.205 724 F CB 0.769 39.766 39.000 -0.006 0.000 1.047 724 F HN -0.019 nan 8.300 nan 0.000 0.510 725 E N 3.173 123.468 120.200 0.159 0.000 2.360 725 E HA 0.194 4.543 4.350 -0.000 0.000 0.269 725 E C -2.080 174.537 176.600 0.027 0.000 1.022 725 E CA -1.552 54.871 56.400 0.039 0.000 0.887 725 E CB 0.235 29.944 29.700 0.015 0.000 0.990 725 E HN 0.037 nan 8.360 nan 0.000 0.426 726 P HA 0.143 nan 4.420 nan 0.000 0.276 726 P C -2.266 175.047 177.300 0.022 0.000 1.244 726 P CA -1.646 61.487 63.100 0.056 0.000 0.801 726 P CB 0.728 32.500 31.700 0.119 0.000 1.006 727 P HA -0.157 nan 4.420 nan 0.000 0.218 727 P C 1.664 178.968 177.300 0.006 0.000 1.148 727 P CA 1.630 64.716 63.100 -0.024 0.000 0.822 727 P CB -0.318 31.368 31.700 -0.023 0.000 0.784 728 S N -1.893 113.859 115.700 0.086 0.000 2.442 728 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 728 S C 1.773 176.458 174.600 0.141 0.000 1.007 728 S CA 0.779 59.086 58.200 0.178 0.000 0.965 728 S CB -1.500 61.923 63.200 0.372 0.000 0.773 728 S HN 0.150 nan 8.310 nan 0.000 0.504 729 F N 2.004 121.814 119.950 -0.234 0.000 2.243 729 F HA 0.221 4.747 4.527 -0.000 0.000 0.287 729 F C 2.117 177.918 175.800 0.001 0.000 1.067 729 F CA 0.554 58.307 58.000 -0.411 0.000 1.304 729 F CB -0.220 38.404 39.000 -0.627 0.000 1.087 729 F HN 0.022 nan 8.300 nan 0.000 0.513 730 V N 0.954 120.867 119.914 -0.003 0.000 2.594 730 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 730 V C 2.682 178.745 176.094 -0.053 0.000 1.069 730 V CA 1.787 63.919 62.300 -0.280 0.000 1.082 730 V CB -1.718 29.680 31.823 -0.708 0.000 0.680 730 V HN 0.599 nan 8.190 nan 0.000 0.469 731 G N -1.318 107.415 108.800 -0.113 0.000 2.479 731 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 731 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 731 G C 1.171 175.911 174.900 -0.266 0.000 1.115 731 G CA 0.257 45.240 45.100 -0.195 0.000 0.757 731 G HN 0.675 nan 8.290 nan 0.000 0.560 732 W N -0.663 120.593 121.300 -0.073 0.000 3.180 732 W HA 0.434 5.094 4.660 -0.000 0.000 0.254 732 W C -0.058 176.203 176.519 -0.430 0.000 1.318 732 W CA -1.060 56.122 57.345 -0.271 0.000 1.608 732 W CB 0.150 29.333 29.460 -0.462 0.000 1.124 732 W HN -0.107 nan 8.180 nan 0.000 0.694 733 F N 0.727 120.723 119.950 0.076 0.000 2.422 733 F HA 0.316 4.843 4.527 -0.001 0.000 0.333 733 F C 0.141 176.001 175.800 0.101 0.000 1.095 733 F CA -1.428 56.638 58.000 0.110 0.000 1.038 733 F CB 0.764 39.908 39.000 0.239 0.000 1.156 733 F HN -0.450 nan 8.300 nan 0.000 0.483 734 L N 3.486 124.828 121.223 0.197 0.000 2.328 734 L HA 0.660 4.999 4.340 -0.000 0.000 0.280 734 L C 0.074 177.016 176.870 0.120 0.000 1.111 734 L CA -0.027 54.881 54.840 0.113 0.000 0.909 734 L CB -0.518 41.571 42.059 0.049 0.000 1.277 734 L HN 0.729 nan 8.230 nan 0.000 0.433 735 G N 3.367 112.256 108.800 0.149 0.000 3.190 735 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.686 735 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.686 735 G C -1.425 173.589 174.900 0.190 0.000 1.033 735 G CA -0.299 44.873 45.100 0.120 0.000 0.797 735 G HN 0.756 nan 8.290 nan 0.000 0.567 736 W N 3.354 124.624 121.300 -0.049 0.000 2.998 736 W HA 0.557 5.216 4.660 -0.001 0.000 0.335 736 W C -1.617 174.834 176.519 -0.113 0.000 1.110 736 W CA -0.630 56.645 57.345 -0.117 0.000 1.230 736 W CB 2.427 31.851 29.460 -0.060 0.000 1.405 736 W HN 0.672 nan 8.180 nan 0.000 0.493 737 D N 2.919 123.074 120.400 -0.410 0.000 2.492 737 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 737 D C 0.598 176.734 176.300 -0.273 0.000 1.101 737 D CA -0.108 53.753 54.000 -0.231 0.000 0.840 737 D CB 1.442 42.118 40.800 -0.208 0.000 1.209 737 D HN 0.287 nan 8.370 nan 0.000 0.524 738 D N 2.028 122.430 120.400 0.003 0.000 2.269 738 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 738 D C -0.103 176.205 176.300 0.014 0.000 0.963 738 D CA 0.798 54.854 54.000 0.093 0.000 0.864 738 D CB 0.443 41.328 40.800 0.142 0.000 0.936 738 D HN 0.535 nan 8.370 nan 0.000 0.505 739 D N -0.212 120.166 120.400 -0.038 0.000 2.615 739 D HA -0.011 4.628 4.640 -0.000 0.000 0.236 739 D C 1.001 177.237 176.300 -0.106 0.000 1.233 739 D CA -0.292 53.684 54.000 -0.039 0.000 0.829 739 D CB 0.026 40.811 40.800 -0.025 0.000 1.024 739 D HN 0.279 nan 8.370 nan 0.000 0.490 740 Y N 0.162 120.220 120.300 -0.403 0.000 2.263 740 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 740 Y C 0.819 176.429 175.900 -0.484 0.000 1.130 740 Y CA 0.884 58.625 58.100 -0.598 0.000 1.179 740 Y CB 0.400 38.201 38.460 -1.099 0.000 0.998 740 Y HN -0.048 nan 8.280 nan 0.000 0.532 741 W N 0.000 121.252 121.300 -0.080 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.280 57.345 -0.108 0.000 1.226 741 W CB 0.000 29.473 29.460 0.021 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535