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 2fh3_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 0.000 176.175 176.300 -0.208 0.000 1.140 412 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 412 M CB 0.000 32.383 32.600 -0.362 0.000 1.302 413 D N 0.913 121.138 120.400 -0.292 0.000 2.312 413 D HA -0.044 4.596 4.640 -0.001 0.000 0.211 413 D C 0.262 176.374 176.300 -0.313 0.000 0.964 413 D CA 0.911 54.769 54.000 -0.237 0.000 0.877 413 D CB 0.374 41.135 40.800 -0.066 0.000 0.924 413 D HN 0.669 nan 8.370 nan 0.000 0.515 414 D N 0.563 120.634 120.400 -0.547 0.000 2.525 414 D HA -0.118 4.522 4.640 -0.001 0.000 0.235 414 D C 0.829 177.148 176.300 0.032 0.000 1.137 414 D CA 0.133 53.998 54.000 -0.226 0.000 0.868 414 D CB 0.735 41.371 40.800 -0.273 0.000 1.180 414 D HN -0.001 nan 8.370 nan 0.000 0.465 415 D N 2.365 122.818 120.400 0.088 0.000 2.349 415 D HA 0.104 4.744 4.640 -0.001 0.000 0.224 415 D C 1.423 177.703 176.300 -0.033 0.000 1.029 415 D CA 0.458 54.480 54.000 0.036 0.000 0.879 415 D CB -0.252 40.583 40.800 0.057 0.000 0.906 415 D HN 0.618 nan 8.370 nan 0.000 0.528 416 G N 0.131 108.924 108.800 -0.013 0.000 2.137 416 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.237 416 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.237 416 G C 0.843 175.732 174.900 -0.017 0.000 1.002 416 G CA 0.773 45.734 45.100 -0.230 0.000 0.702 416 G HN 0.684 nan 8.290 nan 0.000 0.515 417 T N -1.978 112.673 114.554 0.161 0.000 3.092 417 T HA 0.562 4.912 4.350 -0.001 0.000 0.258 417 T C 1.403 176.228 174.700 0.209 0.000 1.031 417 T CA 0.962 63.147 62.100 0.141 0.000 0.925 417 T CB 0.891 69.812 68.868 0.087 0.000 1.036 417 T HN 1.330 nan 8.240 nan 0.000 0.544 418 G N 0.840 109.850 108.800 0.350 0.000 2.667 418 G HA2 0.331 4.291 3.960 -0.001 0.000 0.250 418 G HA3 0.331 4.291 3.960 -0.001 0.000 0.250 418 G C -0.330 174.655 174.900 0.141 0.000 1.212 418 G CA -0.648 44.529 45.100 0.128 0.000 0.874 418 G HN 0.497 nan 8.290 nan 0.000 0.561 419 Q N -0.191 119.618 119.800 0.015 0.000 2.337 419 Q HA 0.215 4.555 4.340 -0.001 0.000 0.270 419 Q C -0.260 175.801 176.000 0.103 0.000 1.002 419 Q CA 0.401 56.241 55.803 0.060 0.000 0.888 419 Q CB 0.425 29.175 28.738 0.020 0.000 1.222 419 Q HN 0.583 nan 8.270 nan 0.000 0.400 420 K N 2.388 122.895 120.400 0.179 0.000 2.464 420 K HA 0.444 4.764 4.320 -0.001 0.000 0.253 420 K C -1.346 175.291 176.600 0.061 0.000 0.933 420 K CA -0.825 55.573 56.287 0.184 0.000 0.801 420 K CB 1.669 34.322 32.500 0.256 0.000 1.271 420 K HN 0.432 nan 8.250 nan 0.000 0.430 421 Q N 2.566 122.315 119.800 -0.086 0.000 2.331 421 Q HA 0.487 4.827 4.340 -0.001 0.000 0.267 421 Q C -0.925 174.714 176.000 -0.603 0.000 1.006 421 Q CA -0.621 54.943 55.803 -0.399 0.000 0.818 421 Q CB 2.296 30.637 28.738 -0.662 0.000 1.276 421 Q HN 0.528 nan 8.270 nan 0.000 0.450 422 I N 2.298 122.425 120.570 -0.737 0.000 2.354 422 I HA 0.384 4.554 4.170 -0.001 0.000 0.286 422 I C -0.551 175.448 176.117 -0.197 0.000 1.007 422 I CA -0.656 60.403 61.300 -0.401 0.000 1.167 422 I CB 0.828 38.487 38.000 -0.568 0.000 1.320 422 I HN 0.410 nan 8.210 nan 0.000 0.458 423 W N 5.339 126.756 121.300 0.195 0.000 2.509 423 W HA 0.534 5.194 4.660 -0.000 0.000 0.351 423 W C 0.188 176.823 176.519 0.193 0.000 1.107 423 W CA -0.797 56.659 57.345 0.185 0.000 1.264 423 W CB 1.697 31.235 29.460 0.130 0.000 1.312 423 W HN 0.362 nan 8.180 nan 0.000 0.608 424 R N 1.571 122.242 120.500 0.285 0.000 2.514 424 R HA 0.409 4.749 4.340 -0.001 0.000 0.301 424 R C -0.643 175.640 176.300 -0.028 0.000 0.962 424 R CA -0.884 55.155 56.100 -0.103 0.000 0.882 424 R CB 1.007 31.135 30.300 -0.287 0.000 1.143 424 R HN 0.356 nan 8.270 nan 0.000 0.452 425 I N 3.936 124.457 120.570 -0.082 0.000 2.581 425 I HA -0.025 4.144 4.170 -0.001 0.000 0.285 425 I C -0.097 175.995 176.117 -0.041 0.000 1.129 425 I CA 1.197 62.482 61.300 -0.025 0.000 1.397 425 I CB 0.512 38.510 38.000 -0.004 0.000 1.399 425 I HN 0.490 nan 8.210 nan 0.000 0.537 426 E N 5.186 125.378 120.200 -0.013 0.000 2.255 426 E HA 0.527 4.876 4.350 -0.001 0.000 0.256 426 E C 0.627 177.223 176.600 -0.007 0.000 0.887 426 E CA -0.219 56.172 56.400 -0.014 0.000 0.782 426 E CB 1.433 31.130 29.700 -0.005 0.000 1.214 426 E HN 0.790 nan 8.360 nan 0.000 0.417 427 G N 2.953 111.747 108.800 -0.010 0.000 2.565 427 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.295 427 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.295 427 G C 0.747 175.643 174.900 -0.007 0.000 1.165 427 G CA 0.480 45.575 45.100 -0.008 0.000 0.977 427 G HN 0.749 nan 8.290 nan 0.000 0.546 428 S N 0.670 116.365 115.700 -0.007 0.000 2.593 428 S HA 0.389 4.859 4.470 -0.001 0.000 0.236 428 S C 0.430 175.021 174.600 -0.015 0.000 0.991 428 S CA 0.270 58.464 58.200 -0.010 0.000 0.963 428 S CB 0.191 63.385 63.200 -0.010 0.000 0.865 428 S HN 0.669 nan 8.310 nan 0.000 0.488 429 N N 2.377 121.071 118.700 -0.010 0.000 2.432 429 N HA 0.341 5.081 4.740 -0.001 0.000 0.292 429 N C -1.016 174.490 175.510 -0.008 0.000 1.193 429 N CA -0.604 52.437 53.050 -0.015 0.000 0.878 429 N CB 1.738 40.225 38.487 -0.000 0.000 1.252 429 N HN 0.448 nan 8.380 nan 0.000 0.520 430 K N -0.573 119.808 120.400 -0.031 0.000 2.130 430 K HA 0.572 4.892 4.320 -0.001 0.000 0.268 430 K C -0.942 175.738 176.600 0.135 0.000 0.983 430 K CA -0.629 55.668 56.287 0.018 0.000 0.893 430 K CB 1.268 33.685 32.500 -0.138 0.000 1.066 430 K HN 0.080 nan 8.250 nan 0.000 0.450 431 V N 3.273 123.338 119.914 0.252 0.000 2.531 431 V HA 0.299 4.419 4.120 -0.001 0.000 0.301 431 V C -2.401 173.911 176.094 0.364 0.000 1.034 431 V CA -2.413 60.049 62.300 0.271 0.000 0.865 431 V CB 1.672 33.578 31.823 0.139 0.000 0.995 431 V HN 0.790 nan 8.190 nan 0.000 0.424 432 P HA 0.106 nan 4.420 nan 0.000 0.266 432 P C -0.535 176.849 177.300 0.141 0.000 1.195 432 P CA 0.144 63.330 63.100 0.144 0.000 0.768 432 P CB 0.538 32.292 31.700 0.089 0.000 0.838 433 V N 2.960 122.969 119.914 0.158 0.000 2.539 433 V HA 0.107 4.227 4.120 -0.001 0.000 0.292 433 V C 0.594 176.769 176.094 0.135 0.000 1.045 433 V CA -0.491 61.936 62.300 0.211 0.000 0.945 433 V CB 1.167 33.170 31.823 0.300 0.000 0.993 433 V HN 0.538 nan 8.190 nan 0.000 0.464 434 D N 6.366 126.798 120.400 0.053 0.000 2.554 434 D HA -0.010 4.630 4.640 -0.001 0.000 0.251 434 D C -1.569 174.580 176.300 -0.251 0.000 1.213 434 D CA -1.106 52.856 54.000 -0.063 0.000 0.900 434 D CB 1.513 42.292 40.800 -0.036 0.000 1.135 434 D HN 0.250 nan 8.370 nan 0.000 0.522 435 P HA -0.060 nan 4.420 nan 0.000 0.225 435 P C 0.784 177.683 177.300 -0.668 0.000 1.148 435 P CA 0.825 63.281 63.100 -1.072 0.000 0.779 435 P CB 0.161 31.434 31.700 -0.712 0.000 0.780 436 A N -0.392 122.224 122.820 -0.341 0.000 2.119 436 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 436 A C 1.957 179.438 177.584 -0.171 0.000 1.153 436 A CA 1.952 53.864 52.037 -0.208 0.000 0.692 436 A CB -1.376 17.543 19.000 -0.134 0.000 0.799 436 A HN 0.345 nan 8.150 nan 0.000 0.458 437 T N -5.073 109.376 114.554 -0.174 0.000 3.010 437 T HA 0.219 4.569 4.350 -0.001 0.000 0.257 437 T C 0.467 175.076 174.700 -0.152 0.000 1.020 437 T CA -0.426 61.597 62.100 -0.129 0.000 0.938 437 T CB -0.586 68.237 68.868 -0.074 0.000 1.049 437 T HN 0.384 nan 8.240 nan 0.000 0.522 438 Y N 2.033 122.179 120.300 -0.257 0.000 2.944 438 Y HA 0.171 4.720 4.550 -0.000 0.000 0.340 438 Y C 1.882 177.494 175.900 -0.480 0.000 1.275 438 Y CA 0.535 58.441 58.100 -0.323 0.000 1.590 438 Y CB -0.037 38.373 38.460 -0.084 0.000 1.218 438 Y HN 0.548 nan 8.280 nan 0.000 0.576 439 G N 2.819 111.089 108.800 -0.884 0.000 2.253 439 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.209 439 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.209 439 G C -0.405 173.907 174.900 -0.980 0.000 0.997 439 G CA -0.533 43.796 45.100 -1.286 0.000 0.640 439 G HN 0.531 nan 8.290 nan 0.000 0.496 440 Q N -0.050 119.193 119.800 -0.928 0.000 2.322 440 Q HA 0.777 5.116 4.340 -0.001 0.000 0.265 440 Q C -0.877 174.538 176.000 -0.976 0.000 0.985 440 Q CA -0.324 55.016 55.803 -0.772 0.000 0.849 440 Q CB 1.473 29.935 28.738 -0.460 0.000 1.274 440 Q HN 0.280 nan 8.270 nan 0.000 0.449 441 F N 0.499 120.057 119.950 -0.653 0.000 2.588 441 F HA 0.442 4.969 4.527 -0.000 0.000 0.314 441 F C -0.822 174.868 175.800 -0.183 0.000 1.069 441 F CA -1.050 56.612 58.000 -0.562 0.000 0.931 441 F CB 1.157 39.508 39.000 -1.082 0.000 1.260 441 F HN 0.392 nan 8.300 nan 0.000 0.465 442 Y N 0.629 121.247 120.300 0.530 0.000 2.365 442 Y HA 0.336 4.886 4.550 -0.000 0.000 0.340 442 Y C 1.384 177.603 175.900 0.532 0.000 1.016 442 Y CA -0.112 58.293 58.100 0.509 0.000 1.196 442 Y CB 1.245 39.969 38.460 0.440 0.000 1.167 442 Y HN 0.843 nan 8.280 nan 0.000 0.509 443 G N 2.111 111.213 108.800 0.503 0.000 2.501 443 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.220 443 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.220 443 G C 1.569 176.654 174.900 0.309 0.000 1.114 443 G CA 0.827 46.164 45.100 0.395 0.000 0.757 443 G HN 0.900 nan 8.290 nan 0.000 0.559 444 G N -0.824 108.179 108.800 0.338 0.000 2.985 444 G HA2 0.281 4.241 3.960 -0.001 0.000 0.209 444 G HA3 0.281 4.241 3.960 -0.001 0.000 0.209 444 G C -0.136 174.889 174.900 0.208 0.000 1.165 444 G CA -0.096 45.135 45.100 0.217 0.000 0.776 444 G HN 0.276 nan 8.290 nan 0.000 0.541 445 D N -0.646 119.958 120.400 0.340 0.000 2.450 445 D HA 0.576 5.216 4.640 -0.001 0.000 0.238 445 D C -0.708 175.791 176.300 0.332 0.000 1.020 445 D CA -0.272 53.886 54.000 0.263 0.000 1.010 445 D CB 1.848 42.771 40.800 0.205 0.000 1.342 445 D HN -0.143 nan 8.370 nan 0.000 0.530 446 S N -0.208 115.587 115.700 0.157 0.000 2.537 446 S HA 0.639 5.109 4.470 -0.001 0.000 0.301 446 S C -1.157 173.561 174.600 0.197 0.000 1.092 446 S CA -0.500 57.847 58.200 0.246 0.000 1.048 446 S CB 0.711 63.983 63.200 0.120 0.000 1.053 446 S HN 0.246 nan 8.310 nan 0.000 0.501 447 Y N 0.666 121.218 120.300 0.421 0.000 2.576 447 Y HA 0.638 5.187 4.550 -0.000 0.000 0.346 447 Y C -0.265 175.866 175.900 0.384 0.000 1.018 447 Y CA -0.909 57.456 58.100 0.442 0.000 1.050 447 Y CB 1.203 40.006 38.460 0.573 0.000 1.280 447 Y HN 0.431 nan 8.280 nan 0.000 0.474 448 I N 3.160 124.059 120.570 0.549 0.000 2.466 448 I HA 0.422 4.592 4.170 -0.001 0.000 0.289 448 I C -1.142 175.308 176.117 0.554 0.000 1.026 448 I CA -0.468 61.121 61.300 0.482 0.000 1.078 448 I CB 1.629 39.854 38.000 0.375 0.000 1.249 448 I HN 0.375 nan 8.210 nan 0.000 0.429 449 I N 7.009 127.859 120.570 0.467 0.000 2.382 449 I HA 0.255 4.424 4.170 -0.001 0.000 0.285 449 I C -0.711 175.640 176.117 0.390 0.000 1.007 449 I CA -0.719 60.812 61.300 0.385 0.000 1.142 449 I CB 1.647 39.858 38.000 0.351 0.000 1.289 449 I HN 0.321 nan 8.210 nan 0.000 0.453 450 L N 8.505 129.977 121.223 0.416 0.000 2.278 450 L HA 0.316 4.655 4.340 -0.001 0.000 0.287 450 L C -1.208 175.847 176.870 0.308 0.000 1.072 450 L CA -0.039 55.027 54.840 0.375 0.000 0.819 450 L CB 0.305 42.664 42.059 0.500 0.000 1.176 450 L HN 0.423 nan 8.230 nan 0.000 0.435 451 Y N 4.965 125.362 120.300 0.162 0.000 2.345 451 Y HA 0.496 5.046 4.550 -0.001 0.000 0.331 451 Y C -0.622 175.405 175.900 0.211 0.000 0.959 451 Y CA -0.839 57.366 58.100 0.175 0.000 1.204 451 Y CB 0.832 39.419 38.460 0.213 0.000 1.135 451 Y HN 0.734 nan 8.280 nan 0.000 0.477 452 N N 5.830 124.329 118.700 -0.335 0.000 2.438 452 N HA 0.406 5.145 4.740 -0.001 0.000 0.282 452 N C -1.489 173.687 175.510 -0.556 0.000 1.037 452 N CA -0.284 52.557 53.050 -0.347 0.000 0.942 452 N CB 1.011 39.393 38.487 -0.174 0.000 1.136 452 N HN 0.612 nan 8.380 nan 0.000 0.481 453 Y N -0.882 119.142 120.300 -0.461 0.000 2.689 453 Y HA 0.651 5.201 4.550 -0.001 0.000 0.333 453 Y C -1.133 174.712 175.900 -0.093 0.000 1.190 453 Y CA -1.427 56.492 58.100 -0.300 0.000 1.063 453 Y CB 1.423 39.746 38.460 -0.229 0.000 1.294 453 Y HN 0.277 nan 8.280 nan 0.000 0.466 454 R N 1.981 122.554 120.500 0.121 0.000 2.533 454 R HA 0.378 4.718 4.340 -0.001 0.000 0.288 454 R C -2.229 174.260 176.300 0.315 0.000 1.039 454 R CA -0.550 55.599 56.100 0.083 0.000 0.909 454 R CB 1.375 31.683 30.300 0.013 0.000 1.195 454 R HN 1.037 nan 8.270 nan 0.000 0.438 455 H N 2.275 121.467 119.070 0.203 0.000 2.974 455 H HA 0.235 4.791 4.556 -0.001 0.000 0.366 455 H C 0.172 175.565 175.328 0.109 0.000 1.155 455 H CA 0.641 56.799 56.048 0.184 0.000 1.186 455 H CB 2.166 32.074 29.762 0.244 0.000 1.799 455 H HN 0.887 nan 8.280 nan 0.000 0.541 456 G N 2.211 110.708 108.800 -0.506 0.000 2.296 456 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.282 456 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.282 456 G C 1.176 176.017 174.900 -0.098 0.000 1.014 456 G CA 1.557 46.478 45.100 -0.298 0.000 0.812 456 G HN 1.747 nan 8.290 nan 0.000 0.508 457 G N -1.730 107.032 108.800 -0.063 0.000 2.258 457 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.233 457 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.233 457 G C 0.473 175.362 174.900 -0.019 0.000 1.006 457 G CA 0.733 45.813 45.100 -0.033 0.000 0.620 457 G HN 0.990 nan 8.290 nan 0.000 0.511 458 R N 0.715 121.214 120.500 -0.002 0.000 2.474 458 R HA 0.535 4.875 4.340 -0.001 0.000 0.295 458 R C -0.028 176.238 176.300 -0.057 0.000 0.980 458 R CA -0.569 55.522 56.100 -0.016 0.000 0.934 458 R CB 1.063 31.367 30.300 0.007 0.000 1.101 458 R HN 0.354 nan 8.270 nan 0.000 0.469 459 Q N 0.426 120.151 119.800 -0.125 0.000 2.288 459 Q HA 0.360 4.700 4.340 -0.001 0.000 0.254 459 Q C -0.004 175.757 176.000 -0.399 0.000 0.932 459 Q CA -0.263 55.381 55.803 -0.265 0.000 0.902 459 Q CB 1.849 30.468 28.738 -0.200 0.000 1.203 459 Q HN 0.755 nan 8.270 nan 0.000 0.415 460 G N 1.403 109.666 108.800 -0.894 0.000 2.714 460 G HA2 0.560 4.520 3.960 -0.001 0.000 0.292 460 G HA3 0.560 4.520 3.960 -0.001 0.000 0.292 460 G C -1.411 173.074 174.900 -0.693 0.000 1.308 460 G CA -0.397 44.212 45.100 -0.819 0.000 0.964 460 G HN 0.493 nan 8.290 nan 0.000 0.484 461 Q N -0.623 119.070 119.800 -0.179 0.000 2.289 461 Q HA 0.498 4.838 4.340 -0.001 0.000 0.270 461 Q C -1.268 174.810 176.000 0.129 0.000 1.038 461 Q CA -0.478 55.323 55.803 -0.002 0.000 0.812 461 Q CB 2.904 31.624 28.738 -0.030 0.000 1.300 461 Q HN 0.479 nan 8.270 nan 0.000 0.427 462 I N 3.128 123.810 120.570 0.185 0.000 2.465 462 I HA 0.464 4.634 4.170 -0.001 0.000 0.291 462 I C -0.634 175.485 176.117 0.002 0.000 1.014 462 I CA -0.801 60.505 61.300 0.010 0.000 1.093 462 I CB 1.863 39.758 38.000 -0.176 0.000 1.267 462 I HN 0.457 nan 8.210 nan 0.000 0.431 463 I N 6.011 126.554 120.570 -0.045 0.000 2.312 463 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 463 I C -1.000 175.105 176.117 -0.021 0.000 1.008 463 I CA -0.492 60.833 61.300 0.041 0.000 1.226 463 I CB 0.635 38.685 38.000 0.085 0.000 1.371 463 I HN 0.364 nan 8.210 nan 0.000 0.468 464 Y N 4.579 124.995 120.300 0.192 0.000 2.326 464 Y HA 0.263 4.813 4.550 -0.001 0.000 0.337 464 Y C 0.219 176.250 175.900 0.219 0.000 1.023 464 Y CA -0.698 57.509 58.100 0.178 0.000 1.143 464 Y CB 0.762 39.317 38.460 0.159 0.000 1.183 464 Y HN 0.456 nan 8.280 nan 0.000 0.485 465 N N 3.619 122.532 118.700 0.355 0.000 2.589 465 N HA 0.118 4.858 4.740 -0.001 0.000 0.232 465 N C -1.532 174.160 175.510 0.302 0.000 1.015 465 N CA -0.450 52.775 53.050 0.292 0.000 0.931 465 N CB 0.361 38.956 38.487 0.181 0.000 1.150 465 N HN 0.601 nan 8.380 nan 0.000 0.512 466 W N 3.113 124.513 121.300 0.167 0.000 2.332 466 W HA 0.249 4.908 4.660 -0.000 0.000 0.306 466 W C -0.203 176.388 176.519 0.119 0.000 1.149 466 W CA -0.631 56.758 57.345 0.074 0.000 1.271 466 W CB 0.622 30.041 29.460 -0.069 0.000 1.243 466 W HN 0.310 nan 8.180 nan 0.000 0.459 467 Q N 5.200 124.703 119.800 -0.495 0.000 2.340 467 Q HA 0.410 4.750 4.340 -0.001 0.000 0.259 467 Q C 0.511 175.957 176.000 -0.923 0.000 0.964 467 Q CA -0.460 55.069 55.803 -0.457 0.000 0.900 467 Q CB 0.958 29.537 28.738 -0.266 0.000 1.228 467 Q HN 0.698 nan 8.270 nan 0.000 0.449 468 G N 1.994 110.440 108.800 -0.590 0.000 2.491 468 G HA2 0.244 4.204 3.960 -0.001 0.000 0.242 468 G HA3 0.244 4.204 3.960 -0.001 0.000 0.242 468 G C 0.790 175.551 174.900 -0.232 0.000 1.266 468 G CA 0.221 45.063 45.100 -0.430 0.000 0.844 468 G HN 0.862 nan 8.290 nan 0.000 0.571 469 A N 1.171 123.901 122.820 -0.150 0.000 1.978 469 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 469 A C 2.067 179.647 177.584 -0.005 0.000 1.170 469 A CA 1.604 53.593 52.037 -0.080 0.000 0.636 469 A CB -0.131 18.837 19.000 -0.053 0.000 0.810 469 A HN 0.557 nan 8.150 nan 0.000 0.448 470 Q N -0.204 119.615 119.800 0.031 0.000 2.204 470 Q HA 0.266 4.606 4.340 -0.001 0.000 0.209 470 Q C 0.354 176.375 176.000 0.036 0.000 0.861 470 Q CA -0.001 55.828 55.803 0.044 0.000 0.971 470 Q CB 0.366 29.145 28.738 0.067 0.000 1.095 470 Q HN 0.397 nan 8.270 nan 0.000 0.486 471 S N 1.228 116.941 115.700 0.022 0.000 2.510 471 S HA 0.150 4.620 4.470 -0.001 0.000 0.279 471 S C 0.346 174.948 174.600 0.003 0.000 1.284 471 S CA -0.412 57.802 58.200 0.024 0.000 1.059 471 S CB 0.244 63.452 63.200 0.015 0.000 0.901 471 S HN 0.487 nan 8.310 nan 0.000 0.491 472 T N 3.331 117.888 114.554 0.005 0.000 2.802 472 T HA 0.178 4.527 4.350 -0.001 0.000 0.305 472 T C 1.139 175.835 174.700 -0.006 0.000 1.053 472 T CA -0.259 61.838 62.100 -0.005 0.000 1.058 472 T CB 0.367 69.233 68.868 -0.005 0.000 0.988 472 T HN 0.665 nan 8.240 nan 0.000 0.539 473 Q N 0.634 120.429 119.800 -0.009 0.000 2.170 473 Q HA -0.059 4.281 4.340 -0.001 0.000 0.203 473 Q C 2.052 178.050 176.000 -0.004 0.000 0.976 473 Q CA 1.782 57.581 55.803 -0.007 0.000 0.858 473 Q CB -0.242 28.491 28.738 -0.008 0.000 0.907 473 Q HN 0.914 nan 8.270 nan 0.000 0.433 474 D N 0.426 120.824 120.400 -0.004 0.000 2.149 474 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 474 D C 1.235 177.535 176.300 -0.000 0.000 0.972 474 D CA 1.022 55.021 54.000 -0.003 0.000 0.835 474 D CB -0.312 40.485 40.800 -0.004 0.000 0.966 474 D HN 0.329 nan 8.370 nan 0.000 0.476 475 E N 0.384 120.585 120.200 0.001 0.000 2.085 475 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 475 E C 2.386 178.993 176.600 0.011 0.000 0.994 475 E CA 1.070 57.474 56.400 0.006 0.000 0.801 475 E CB 0.053 29.760 29.700 0.011 0.000 0.743 475 E HN 0.153 nan 8.360 nan 0.000 0.453 476 V N 1.404 121.322 119.914 0.007 0.000 2.295 476 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 476 V C 2.368 178.467 176.094 0.008 0.000 1.049 476 V CA 1.882 64.186 62.300 0.007 0.000 1.024 476 V CB -0.782 31.040 31.823 -0.003 0.000 0.648 476 V HN 0.325 nan 8.190 nan 0.000 0.447 477 A N 0.026 122.848 122.820 0.004 0.000 1.908 477 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 477 A C 2.410 179.996 177.584 0.003 0.000 1.181 477 A CA 2.220 54.259 52.037 0.003 0.000 0.627 477 A CB -0.795 18.205 19.000 0.000 0.000 0.818 477 A HN 0.592 nan 8.150 nan 0.000 0.445 478 A N 0.217 123.038 122.820 0.003 0.000 1.930 478 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 478 A C 2.486 180.072 177.584 0.003 0.000 1.175 478 A CA 2.231 54.268 52.037 -0.000 0.000 0.627 478 A CB -0.883 18.116 19.000 -0.002 0.000 0.815 478 A HN 1.014 nan 8.150 nan 0.000 0.443 479 S N -0.014 115.696 115.700 0.016 0.000 2.428 479 S HA 0.130 4.599 4.470 -0.001 0.000 0.230 479 S C 2.046 176.660 174.600 0.023 0.000 1.014 479 S CA 1.123 59.341 58.200 0.030 0.000 0.957 479 S CB -0.535 62.702 63.200 0.061 0.000 0.784 479 S HN 0.819 nan 8.310 nan 0.000 0.499 480 A N 2.315 125.145 122.820 0.017 0.000 1.877 480 A HA 0.073 4.393 4.320 -0.001 0.000 0.216 480 A C 2.218 179.803 177.584 0.001 0.000 1.186 480 A CA 1.531 53.575 52.037 0.012 0.000 0.620 480 A CB -0.868 18.138 19.000 0.009 0.000 0.822 480 A HN 0.576 nan 8.150 nan 0.000 0.443 481 I N -0.522 120.045 120.570 -0.005 0.000 2.179 481 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 481 I C 2.420 178.521 176.117 -0.027 0.000 1.088 481 I CA 1.143 62.435 61.300 -0.014 0.000 1.357 481 I CB -0.372 37.619 38.000 -0.015 0.000 1.051 481 I HN 0.280 nan 8.210 nan 0.000 0.409 482 L N -0.005 121.200 121.223 -0.031 0.000 2.042 482 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 482 L C 2.639 179.468 176.870 -0.068 0.000 1.076 482 L CA 1.589 56.393 54.840 -0.061 0.000 0.749 482 L CB -0.816 41.207 42.059 -0.061 0.000 0.893 482 L HN 0.259 nan 8.230 nan 0.000 0.432 483 T N -0.361 114.176 114.554 -0.028 0.000 2.674 483 T HA -0.185 4.165 4.350 -0.001 0.000 0.265 483 T C 2.023 176.709 174.700 -0.023 0.000 1.039 483 T CA 1.337 63.428 62.100 -0.014 0.000 1.150 483 T CB -0.312 68.570 68.868 0.024 0.000 0.864 483 T HN 0.452 nan 8.240 nan 0.000 0.427 484 A N 1.463 124.273 122.820 -0.017 0.000 1.927 484 A HA -0.293 4.027 4.320 -0.001 0.000 0.220 484 A C 2.249 179.816 177.584 -0.029 0.000 1.185 484 A CA 2.152 54.179 52.037 -0.017 0.000 0.639 484 A CB -0.827 18.166 19.000 -0.013 0.000 0.820 484 A HN 0.622 nan 8.150 nan 0.000 0.451 485 Q N -1.367 118.407 119.800 -0.043 0.000 2.020 485 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 485 Q C 2.173 178.134 176.000 -0.066 0.000 0.982 485 Q CA 1.488 57.258 55.803 -0.056 0.000 0.838 485 Q CB -0.391 28.304 28.738 -0.072 0.000 0.899 485 Q HN 0.586 nan 8.270 nan 0.000 0.423 486 L N 1.609 122.777 121.223 -0.092 0.000 2.012 486 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 486 L C 1.995 178.838 176.870 -0.045 0.000 1.073 486 L CA 1.962 56.742 54.840 -0.100 0.000 0.748 486 L CB -0.736 41.233 42.059 -0.149 0.000 0.891 486 L HN 0.265 nan 8.230 nan 0.000 0.431 487 D N -0.535 119.849 120.400 -0.028 0.000 2.106 487 D HA -0.257 4.383 4.640 -0.001 0.000 0.191 487 D C 1.911 178.203 176.300 -0.013 0.000 0.997 487 D CA 1.840 55.833 54.000 -0.011 0.000 0.834 487 D CB 0.104 40.900 40.800 -0.006 0.000 0.956 487 D HN 0.585 nan 8.370 nan 0.000 0.448 488 E N 0.269 120.458 120.200 -0.018 0.000 2.077 488 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 488 E C 2.131 178.722 176.600 -0.015 0.000 0.989 488 E CA 0.540 56.931 56.400 -0.015 0.000 0.800 488 E CB -0.108 29.582 29.700 -0.017 0.000 0.746 488 E HN 0.410 nan 8.360 nan 0.000 0.452 489 E N 0.659 120.846 120.200 -0.022 0.000 2.130 489 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 489 E C 1.448 178.043 176.600 -0.008 0.000 0.998 489 E CA 0.780 57.169 56.400 -0.019 0.000 0.806 489 E CB 0.059 29.740 29.700 -0.032 0.000 0.738 489 E HN 0.231 nan 8.360 nan 0.000 0.459 490 L N 0.002 121.222 121.223 -0.006 0.000 2.653 490 L HA 0.203 4.543 4.340 -0.001 0.000 0.232 490 L C 0.991 177.859 176.870 -0.003 0.000 1.169 490 L CA 0.166 55.007 54.840 0.001 0.000 0.951 490 L CB 0.070 42.135 42.059 0.009 0.000 1.181 490 L HN 0.245 nan 8.230 nan 0.000 0.460 491 G N 0.587 109.384 108.800 -0.005 0.000 2.356 491 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.296 491 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.296 491 G C 1.004 175.901 174.900 -0.006 0.000 1.022 491 G CA 0.365 45.461 45.100 -0.006 0.000 0.961 491 G HN 0.700 nan 8.290 nan 0.000 0.510 492 G N -1.444 107.352 108.800 -0.006 0.000 2.258 492 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.274 492 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.274 492 G C 1.367 176.264 174.900 -0.005 0.000 1.021 492 G CA 1.830 46.928 45.100 -0.004 0.000 0.798 492 G HN 2.185 nan 8.290 nan 0.000 0.507 493 T N -2.528 112.023 114.554 -0.006 0.000 3.009 493 T HA 0.255 4.605 4.350 -0.001 0.000 0.258 493 T C -0.236 174.459 174.700 -0.009 0.000 1.063 493 T CA 0.778 62.872 62.100 -0.011 0.000 1.139 493 T CB -0.151 68.706 68.868 -0.019 0.000 0.890 493 T HN 0.506 nan 8.240 nan 0.000 0.471 494 P HA 0.469 nan 4.420 nan 0.000 0.276 494 P C -0.595 176.708 177.300 0.003 0.000 1.261 494 P CA -0.468 62.635 63.100 0.004 0.000 0.800 494 P CB 1.195 32.905 31.700 0.017 0.000 1.066 495 V N 2.101 122.017 119.914 0.004 0.000 2.498 495 V HA 0.138 4.258 4.120 -0.001 0.000 0.279 495 V C 0.693 176.765 176.094 -0.038 0.000 1.048 495 V CA -0.260 62.032 62.300 -0.013 0.000 0.967 495 V CB 0.554 32.368 31.823 -0.015 0.000 0.988 495 V HN 0.473 nan 8.190 nan 0.000 0.473 496 Q N 2.491 122.278 119.800 -0.023 0.000 2.245 496 Q HA 0.606 4.945 4.340 -0.001 0.000 0.256 496 Q C -0.435 175.561 176.000 -0.006 0.000 0.942 496 Q CA -0.237 55.559 55.803 -0.012 0.000 0.896 496 Q CB 2.141 30.885 28.738 0.011 0.000 1.272 496 Q HN 0.717 nan 8.270 nan 0.000 0.442 497 S N 2.055 117.767 115.700 0.021 0.000 2.720 497 S HA 0.346 4.816 4.470 -0.001 0.000 0.278 497 S C -1.232 173.468 174.600 0.166 0.000 1.172 497 S CA -0.667 57.591 58.200 0.095 0.000 1.019 497 S CB 0.986 64.265 63.200 0.132 0.000 1.049 497 S HN 0.580 nan 8.310 nan 0.000 0.483 498 R N 3.636 124.208 120.500 0.119 0.000 2.254 498 R HA 0.718 5.058 4.340 -0.001 0.000 0.318 498 R C -1.395 174.959 176.300 0.090 0.000 1.031 498 R CA -0.335 55.826 56.100 0.101 0.000 0.905 498 R CB 0.998 31.331 30.300 0.055 0.000 1.050 498 R HN 0.493 nan 8.270 nan 0.000 0.456 499 V N 5.653 125.610 119.914 0.072 0.000 2.686 499 V HA 0.291 4.411 4.120 -0.001 0.000 0.306 499 V C -0.359 175.630 176.094 -0.176 0.000 1.065 499 V CA -0.861 61.446 62.300 0.012 0.000 0.894 499 V CB 1.970 33.858 31.823 0.109 0.000 1.004 499 V HN 0.624 nan 8.190 nan 0.000 0.424 500 V N 1.916 121.705 119.914 -0.209 0.000 2.713 500 V HA 0.600 4.720 4.120 -0.001 0.000 0.307 500 V C 0.153 176.001 176.094 -0.411 0.000 1.052 500 V CA -0.848 61.234 62.300 -0.363 0.000 0.967 500 V CB 1.497 33.192 31.823 -0.214 0.000 1.019 500 V HN 0.995 nan 8.190 nan 0.000 0.459 501 Q N 1.976 121.397 119.800 -0.632 0.000 2.398 501 Q HA 0.288 4.628 4.340 -0.001 0.000 0.329 501 Q C 1.235 177.188 176.000 -0.079 0.000 1.079 501 Q CA 1.515 57.125 55.803 -0.321 0.000 1.041 501 Q CB -0.086 28.478 28.738 -0.291 0.000 1.084 501 Q HN 1.992 nan 8.270 nan 0.000 0.386 502 G N 3.707 112.533 108.800 0.044 0.000 2.199 502 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 502 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 502 G C 0.205 175.099 174.900 -0.009 0.000 0.982 502 G CA 0.342 45.450 45.100 0.013 0.000 0.632 502 G HN 0.607 nan 8.290 nan 0.000 0.529 503 K N 0.907 121.297 120.400 -0.017 0.000 2.618 503 K HA 0.324 4.643 4.320 -0.001 0.000 0.207 503 K C 0.114 176.707 176.600 -0.011 0.000 1.058 503 K CA -0.189 56.084 56.287 -0.024 0.000 1.086 503 K CB 0.829 33.306 32.500 -0.037 0.000 0.827 503 K HN 0.464 nan 8.250 nan 0.000 0.481 504 E N 3.062 123.267 120.200 0.008 0.000 2.376 504 E HA 0.060 4.410 4.350 -0.001 0.000 0.266 504 E C -2.148 174.417 176.600 -0.058 0.000 1.009 504 E CA -1.308 55.079 56.400 -0.022 0.000 0.902 504 E CB 0.048 29.730 29.700 -0.030 0.000 0.972 504 E HN 0.094 nan 8.360 nan 0.000 0.439 505 P HA 0.016 nan 4.420 nan 0.000 0.274 505 P C 0.132 177.380 177.300 -0.087 0.000 1.231 505 P CA -0.197 62.873 63.100 -0.050 0.000 0.790 505 P CB 1.248 32.950 31.700 0.005 0.000 0.951 506 A N 1.822 124.606 122.820 -0.060 0.000 1.915 506 A HA -0.304 4.016 4.320 -0.001 0.000 0.220 506 A C 2.297 179.810 177.584 -0.118 0.000 1.198 506 A CA 2.134 54.124 52.037 -0.078 0.000 0.647 506 A CB -2.033 16.937 19.000 -0.050 0.000 0.825 506 A HN 0.820 nan 8.150 nan 0.000 0.456 507 H N -0.760 118.212 119.070 -0.163 0.000 2.387 507 H HA -0.137 4.418 4.556 -0.000 0.000 0.299 507 H C 2.016 177.139 175.328 -0.340 0.000 1.099 507 H CA 1.925 57.851 56.048 -0.204 0.000 1.315 507 H CB -0.135 29.556 29.762 -0.119 0.000 1.380 507 H HN 0.405 nan 8.280 nan 0.000 0.513 508 L N 0.604 121.566 121.223 -0.436 0.000 2.027 508 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 508 L C 2.287 178.783 176.870 -0.624 0.000 1.074 508 L CA 1.395 55.788 54.840 -0.745 0.000 0.745 508 L CB -0.681 40.824 42.059 -0.924 0.000 0.898 508 L HN 0.163 nan 8.230 nan 0.000 0.433 509 M N -0.324 119.052 119.600 -0.373 0.000 2.267 509 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 509 M C 2.387 178.506 176.300 -0.301 0.000 1.063 509 M CA 1.681 56.852 55.300 -0.214 0.000 1.090 509 M CB -1.665 30.862 32.600 -0.122 0.000 1.392 509 M HN 0.665 nan 8.290 nan 0.000 0.422 510 S N -0.250 115.188 115.700 -0.437 0.000 2.496 510 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 510 S C 1.711 175.983 174.600 -0.546 0.000 0.996 510 S CA 0.198 58.154 58.200 -0.405 0.000 0.927 510 S CB -0.383 62.597 63.200 -0.366 0.000 0.774 510 S HN 0.281 nan 8.310 nan 0.000 0.524 511 L N 0.869 121.542 121.223 -0.916 0.000 2.450 511 L HA 0.210 4.550 4.340 -0.001 0.000 0.224 511 L C 0.805 177.230 176.870 -0.742 0.000 1.149 511 L CA 1.121 55.376 54.840 -0.976 0.000 0.816 511 L CB -1.178 40.127 42.059 -1.256 0.000 0.932 511 L HN 0.452 nan 8.230 nan 0.000 0.449 512 F N -1.133 118.728 119.950 -0.148 0.000 2.750 512 F HA 0.435 4.962 4.527 -0.001 0.000 0.297 512 F C 1.613 177.365 175.800 -0.079 0.000 1.138 512 F CA -0.016 57.928 58.000 -0.095 0.000 1.346 512 F CB -0.346 38.590 39.000 -0.105 0.000 0.965 512 F HN 0.055 nan 8.300 nan 0.000 0.514 513 G N 0.668 109.468 108.800 0.000 0.000 2.221 513 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.265 513 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.265 513 G C 1.189 176.085 174.900 -0.008 0.000 1.041 513 G CA 0.221 45.318 45.100 -0.004 0.000 0.807 513 G HN 1.205 nan 8.290 nan 0.000 0.502 514 G N -1.490 107.297 108.800 -0.021 0.000 2.234 514 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 514 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 514 G C 0.598 175.492 174.900 -0.010 0.000 0.987 514 G CA 1.254 46.340 45.100 -0.023 0.000 0.625 514 G HN 1.113 nan 8.290 nan 0.000 0.532 515 K N 1.986 122.395 120.400 0.015 0.000 2.319 515 K HA 0.456 4.776 4.320 -0.001 0.000 0.265 515 K C -1.714 174.882 176.600 -0.007 0.000 1.000 515 K CA -0.787 55.496 56.287 -0.006 0.000 0.943 515 K CB 0.637 33.131 32.500 -0.010 0.000 0.950 515 K HN 0.228 nan 8.250 nan 0.000 0.485 516 P HA 0.081 nan 4.420 nan 0.000 0.281 516 P C -0.860 176.349 177.300 -0.153 0.000 1.249 516 P CA -0.445 62.604 63.100 -0.085 0.000 0.810 516 P CB 0.746 32.381 31.700 -0.108 0.000 1.008 517 M N 2.637 122.146 119.600 -0.151 0.000 2.184 517 M HA 0.229 4.709 4.480 -0.001 0.000 0.351 517 M C -0.547 175.596 176.300 -0.261 0.000 1.395 517 M CA -0.056 55.085 55.300 -0.264 0.000 1.117 517 M CB -0.348 32.113 32.600 -0.231 0.000 1.708 517 M HN 0.225 nan 8.290 nan 0.000 0.468 518 I N 6.715 127.071 120.570 -0.356 0.000 2.339 518 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 518 I C -0.811 175.030 176.117 -0.460 0.000 0.994 518 I CA -0.423 60.627 61.300 -0.415 0.000 1.191 518 I CB 1.253 38.905 38.000 -0.581 0.000 1.343 518 I HN 0.614 nan 8.210 nan 0.000 0.458 519 I N 7.044 127.456 120.570 -0.264 0.000 2.382 519 I HA 0.296 4.466 4.170 -0.001 0.000 0.285 519 I C -0.670 175.420 176.117 -0.044 0.000 1.007 519 I CA -0.382 60.833 61.300 -0.142 0.000 1.142 519 I CB 0.719 38.750 38.000 0.051 0.000 1.289 519 I HN 0.382 nan 8.210 nan 0.000 0.453 520 Y N 4.910 125.235 120.300 0.041 0.000 2.299 520 Y HA 0.306 4.856 4.550 -0.001 0.000 0.326 520 Y C 0.810 176.770 175.900 0.101 0.000 1.164 520 Y CA -0.780 57.341 58.100 0.036 0.000 1.234 520 Y CB 0.880 39.201 38.460 -0.232 0.000 1.219 520 Y HN 0.403 nan 8.280 nan 0.000 0.497 521 K N 1.918 122.454 120.400 0.227 0.000 2.469 521 K HA 0.255 4.575 4.320 -0.001 0.000 0.274 521 K C 0.587 177.369 176.600 0.303 0.000 0.983 521 K CA 1.056 57.452 56.287 0.181 0.000 0.974 521 K CB 0.147 32.684 32.500 0.062 0.000 0.913 521 K HN 0.971 nan 8.250 nan 0.000 0.493 522 G N 0.503 109.457 108.800 0.258 0.000 2.508 522 G HA2 0.167 4.127 3.960 -0.001 0.000 0.220 522 G HA3 0.167 4.127 3.960 -0.001 0.000 0.220 522 G C 0.042 175.115 174.900 0.288 0.000 1.287 522 G CA -0.410 44.831 45.100 0.236 0.000 0.916 522 G HN 1.152 nan 8.290 nan 0.000 0.574 523 G N -2.863 105.952 108.800 0.024 0.000 2.302 523 G HA2 0.627 4.587 3.960 -0.001 0.000 0.264 523 G HA3 0.627 4.587 3.960 -0.001 0.000 0.264 523 G C -0.227 174.529 174.900 -0.239 0.000 1.335 523 G CA 1.005 45.984 45.100 -0.202 0.000 0.982 523 G HN 2.310 nan 8.290 nan 0.000 0.473 524 T N -0.982 113.479 114.554 -0.156 0.000 2.940 524 T HA 0.875 5.225 4.350 -0.001 0.000 0.288 524 T C 0.243 174.913 174.700 -0.051 0.000 1.045 524 T CA 0.916 62.949 62.100 -0.110 0.000 1.018 524 T CB 1.339 70.140 68.868 -0.111 0.000 1.151 524 T HN 2.161 nan 8.240 nan 0.000 0.529 525 S N 1.632 117.307 115.700 -0.041 0.000 2.688 525 S HA 0.506 4.976 4.470 -0.001 0.000 0.275 525 S C 0.730 175.317 174.600 -0.023 0.000 1.175 525 S CA -1.080 57.106 58.200 -0.024 0.000 0.818 525 S CB 1.459 64.649 63.200 -0.017 0.000 1.157 525 S HN 0.725 nan 8.310 nan 0.000 0.482 526 R N 0.386 120.876 120.500 -0.016 0.000 2.066 526 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 526 R C 1.699 177.990 176.300 -0.013 0.000 1.131 526 R CA 1.870 57.962 56.100 -0.013 0.000 0.955 526 R CB -0.418 29.875 30.300 -0.010 0.000 0.851 526 R HN 0.704 nan 8.270 nan 0.000 0.432 527 E N -0.634 119.559 120.200 -0.013 0.000 2.001 527 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 527 E C 1.910 178.501 176.600 -0.014 0.000 0.994 527 E CA 1.461 57.853 56.400 -0.012 0.000 0.815 527 E CB -0.445 29.248 29.700 -0.011 0.000 0.770 527 E HN 0.412 nan 8.360 nan 0.000 0.453 528 G N -0.721 108.069 108.800 -0.017 0.000 2.712 528 G HA2 0.272 4.232 3.960 -0.001 0.000 0.212 528 G HA3 0.272 4.232 3.960 -0.001 0.000 0.212 528 G C 0.865 175.750 174.900 -0.026 0.000 1.142 528 G CA 0.404 45.493 45.100 -0.019 0.000 0.789 528 G HN 0.549 nan 8.290 nan 0.000 0.535 529 G N -0.119 108.662 108.800 -0.031 0.000 2.569 529 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.259 529 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.259 529 G C -0.023 174.839 174.900 -0.064 0.000 1.263 529 G CA 0.221 45.297 45.100 -0.040 0.000 0.928 529 G HN 0.799 nan 8.290 nan 0.000 0.572 530 Q N 1.298 121.053 119.800 -0.076 0.000 2.281 530 Q HA 0.510 4.850 4.340 -0.001 0.000 0.267 530 Q C 1.125 177.067 176.000 -0.096 0.000 1.053 530 Q CA 0.817 56.547 55.803 -0.122 0.000 0.905 530 Q CB 0.074 28.741 28.738 -0.117 0.000 1.195 530 Q HN 1.162 nan 8.270 nan 0.000 0.398 531 T N 1.328 115.817 114.554 -0.109 0.000 2.898 531 T HA 0.624 4.973 4.350 -0.001 0.000 0.301 531 T C 0.141 174.820 174.700 -0.035 0.000 1.049 531 T CA -0.396 61.672 62.100 -0.053 0.000 1.095 531 T CB 1.024 69.877 68.868 -0.024 0.000 0.976 531 T HN 0.682 nan 8.240 nan 0.000 0.539 532 A N 3.396 126.211 122.820 -0.009 0.000 2.304 532 A HA 0.682 5.002 4.320 -0.001 0.000 0.301 532 A C -1.724 175.874 177.584 0.023 0.000 1.132 532 A CA -1.610 50.430 52.037 0.004 0.000 0.819 532 A CB -0.453 18.547 19.000 -0.000 0.000 1.094 532 A HN 0.873 nan 8.150 nan 0.000 0.492 533 P HA 0.433 nan 4.420 nan 0.000 0.275 533 P C -0.086 177.226 177.300 0.020 0.000 1.227 533 P CA -0.060 63.054 63.100 0.024 0.000 0.781 533 P CB 1.010 32.705 31.700 -0.008 0.000 0.906 534 A N 2.135 124.969 122.820 0.023 0.000 2.386 534 A HA 0.240 4.560 4.320 -0.001 0.000 0.246 534 A C 1.625 179.224 177.584 0.024 0.000 1.089 534 A CA 0.339 52.386 52.037 0.017 0.000 0.790 534 A CB -0.210 18.796 19.000 0.009 0.000 1.042 534 A HN 0.650 nan 8.150 nan 0.000 0.497 535 S N -0.069 115.643 115.700 0.020 0.000 2.414 535 S HA 0.027 4.496 4.470 -0.001 0.000 0.227 535 S C 0.705 175.325 174.600 0.034 0.000 1.022 535 S CA 1.314 59.528 58.200 0.024 0.000 0.958 535 S CB -0.221 62.990 63.200 0.018 0.000 0.797 535 S HN 0.680 nan 8.310 nan 0.000 0.493 536 T N 3.673 118.243 114.554 0.027 0.000 2.792 536 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 536 T C -0.657 174.059 174.700 0.026 0.000 0.990 536 T CA -0.811 61.308 62.100 0.032 0.000 0.960 536 T CB 1.231 70.107 68.868 0.013 0.000 0.939 536 T HN 0.567 nan 8.240 nan 0.000 0.439 537 R N 2.488 123.022 120.500 0.057 0.000 2.626 537 R HA 0.732 5.071 4.340 -0.001 0.000 0.274 537 R C -2.041 174.299 176.300 0.066 0.000 1.031 537 R CA -1.072 55.042 56.100 0.024 0.000 0.898 537 R CB 1.385 31.704 30.300 0.031 0.000 1.222 537 R HN 0.445 nan 8.270 nan 0.000 0.455 538 L N 2.334 123.524 121.223 -0.055 0.000 2.346 538 L HA 0.642 4.982 4.340 -0.001 0.000 0.276 538 L C -1.667 175.156 176.870 -0.080 0.000 1.006 538 L CA -0.506 54.370 54.840 0.060 0.000 0.817 538 L CB 1.599 43.681 42.059 0.039 0.000 1.272 538 L HN 0.634 nan 8.230 nan 0.000 0.421 539 F N 2.648 122.696 119.950 0.164 0.000 2.520 539 F HA 0.466 4.993 4.527 -0.000 0.000 0.322 539 F C -0.080 175.671 175.800 -0.082 0.000 1.103 539 F CA -0.436 57.602 58.000 0.063 0.000 0.926 539 F CB 1.846 40.856 39.000 0.016 0.000 1.154 539 F HN 0.428 nan 8.300 nan 0.000 0.453 540 Q N 3.091 122.830 119.800 -0.101 0.000 2.331 540 Q HA 0.519 4.859 4.340 -0.001 0.000 0.257 540 Q C -1.575 174.197 176.000 -0.380 0.000 0.957 540 Q CA -0.464 54.928 55.803 -0.684 0.000 0.923 540 Q CB 1.273 29.761 28.738 -0.418 0.000 1.212 540 Q HN 0.572 nan 8.270 nan 0.000 0.443 541 V N 5.933 125.591 119.914 -0.428 0.000 2.318 541 V HA 0.426 4.546 4.120 -0.001 0.000 0.271 541 V C -0.147 175.846 176.094 -0.168 0.000 1.030 541 V CA -0.490 61.690 62.300 -0.200 0.000 0.844 541 V CB 0.938 32.683 31.823 -0.129 0.000 1.015 541 V HN 0.685 nan 8.190 nan 0.000 0.460 542 R N 3.953 124.383 120.500 -0.116 0.000 2.534 542 R HA 0.825 5.165 4.340 -0.001 0.000 0.301 542 R C -0.730 175.542 176.300 -0.047 0.000 0.961 542 R CA -0.362 55.697 56.100 -0.069 0.000 0.871 542 R CB 1.876 32.146 30.300 -0.050 0.000 1.170 542 R HN 0.708 nan 8.270 nan 0.000 0.446 543 A N 3.394 126.195 122.820 -0.031 0.000 2.350 543 A HA 0.395 4.714 4.320 -0.001 0.000 0.324 543 A C -0.800 176.775 177.584 -0.015 0.000 1.118 543 A CA -1.007 51.013 52.037 -0.028 0.000 0.783 543 A CB 1.156 20.137 19.000 -0.031 0.000 1.236 543 A HN 0.950 nan 8.150 nan 0.000 0.457 544 N N 0.779 119.466 118.700 -0.021 0.000 2.364 544 N HA 0.168 4.908 4.740 -0.001 0.000 0.264 544 N C 0.898 176.395 175.510 -0.022 0.000 1.263 544 N CA 0.240 53.278 53.050 -0.020 0.000 0.959 544 N CB -0.154 38.314 38.487 -0.031 0.000 1.204 544 N HN 0.320 nan 8.380 nan 0.000 0.550 545 S N -0.879 114.806 115.700 -0.026 0.000 2.389 545 S HA -0.220 4.250 4.470 -0.001 0.000 0.231 545 S C 1.605 176.185 174.600 -0.033 0.000 1.052 545 S CA 1.761 59.943 58.200 -0.031 0.000 1.053 545 S CB -0.875 62.300 63.200 -0.041 0.000 0.886 545 S HN 0.801 nan 8.310 nan 0.000 0.456 546 A N -0.138 122.660 122.820 -0.036 0.000 2.251 546 A HA 0.515 4.835 4.320 -0.001 0.000 0.209 546 A C 1.706 179.267 177.584 -0.037 0.000 1.187 546 A CA 0.887 52.901 52.037 -0.038 0.000 0.823 546 A CB -0.660 18.315 19.000 -0.041 0.000 0.846 546 A HN 0.991 nan 8.150 nan 0.000 0.486 547 G N -1.808 106.971 108.800 -0.035 0.000 2.175 547 G HA2 0.067 4.027 3.960 -0.001 0.000 0.244 547 G HA3 0.067 4.027 3.960 -0.001 0.000 0.244 547 G C 0.496 175.372 174.900 -0.040 0.000 0.982 547 G CA 0.181 45.260 45.100 -0.036 0.000 0.641 547 G HN 1.629 nan 8.290 nan 0.000 0.527 548 A N 0.447 123.240 122.820 -0.044 0.000 2.520 548 A HA 0.582 4.902 4.320 -0.001 0.000 0.245 548 A C 0.632 178.191 177.584 -0.043 0.000 1.072 548 A CA 1.550 53.558 52.037 -0.047 0.000 0.761 548 A CB 0.238 19.206 19.000 -0.052 0.000 1.004 548 A HN 0.855 nan 8.150 nan 0.000 0.499 549 T N 3.389 117.916 114.554 -0.045 0.000 2.824 549 T HA 0.596 4.945 4.350 -0.001 0.000 0.282 549 T C -0.278 174.385 174.700 -0.062 0.000 0.993 549 T CA -0.457 61.611 62.100 -0.052 0.000 0.967 549 T CB 1.124 69.959 68.868 -0.056 0.000 0.960 549 T HN 0.686 nan 8.240 nan 0.000 0.441 550 R N 1.329 121.791 120.500 -0.064 0.000 2.513 550 R HA 0.724 5.064 4.340 -0.001 0.000 0.301 550 R C -0.950 175.306 176.300 -0.073 0.000 0.968 550 R CA -0.833 55.226 56.100 -0.070 0.000 0.872 550 R CB 1.974 32.247 30.300 -0.045 0.000 1.177 550 R HN 0.672 nan 8.270 nan 0.000 0.444 551 A N 3.247 126.018 122.820 -0.081 0.000 2.316 551 A HA 0.473 4.792 4.320 -0.001 0.000 0.324 551 A C -0.489 177.140 177.584 0.076 0.000 1.375 551 A CA -0.606 51.409 52.037 -0.037 0.000 0.882 551 A CB 0.735 19.664 19.000 -0.118 0.000 1.152 551 A HN 0.426 nan 8.150 nan 0.000 0.512 552 V N 2.665 122.634 119.914 0.093 0.000 2.398 552 V HA 0.272 4.392 4.120 -0.001 0.000 0.286 552 V C 0.462 176.595 176.094 0.066 0.000 1.026 552 V CA -0.636 61.719 62.300 0.091 0.000 0.868 552 V CB 1.410 33.251 31.823 0.030 0.000 0.982 552 V HN 0.971 nan 8.190 nan 0.000 0.443 553 E N 3.399 123.552 120.200 -0.079 0.000 2.360 553 E HA 0.474 4.824 4.350 -0.001 0.000 0.269 553 E C -0.482 175.965 176.600 -0.255 0.000 1.022 553 E CA -0.269 55.767 56.400 -0.606 0.000 0.887 553 E CB 1.330 30.588 29.700 -0.736 0.000 0.990 553 E HN 0.662 nan 8.360 nan 0.000 0.426 554 V N 1.178 120.950 119.914 -0.237 0.000 3.105 554 V HA 0.474 4.594 4.120 -0.001 0.000 0.311 554 V C -0.737 175.307 176.094 -0.084 0.000 1.287 554 V CA -1.257 60.994 62.300 -0.081 0.000 1.066 554 V CB 0.979 32.820 31.823 0.030 0.000 1.105 554 V HN 0.566 nan 8.190 nan 0.000 0.462 555 L N 2.746 123.950 121.223 -0.032 0.000 2.410 555 L HA 0.453 4.793 4.340 -0.001 0.000 0.273 555 L C -1.934 174.909 176.870 -0.045 0.000 1.152 555 L CA -1.039 53.781 54.840 -0.034 0.000 0.855 555 L CB 0.800 42.852 42.059 -0.011 0.000 1.129 555 L HN 0.612 nan 8.230 nan 0.000 0.463 556 P HA 0.100 nan 4.420 nan 0.000 0.226 556 P C -1.109 176.130 177.300 -0.102 0.000 1.783 556 P CA -0.159 62.892 63.100 -0.081 0.000 0.980 556 P CB -0.237 31.424 31.700 -0.065 0.000 1.967 557 K N 0.212 120.552 120.400 -0.099 0.000 2.203 557 K HA 0.598 4.917 4.320 -0.001 0.000 0.251 557 K C 1.343 177.859 176.600 -0.139 0.000 0.944 557 K CA -0.775 55.454 56.287 -0.096 0.000 0.829 557 K CB 1.361 33.831 32.500 -0.051 0.000 1.125 557 K HN -0.165 nan 8.250 nan 0.000 0.430 558 A N 1.964 124.720 122.820 -0.107 0.000 1.958 558 A HA -0.182 4.138 4.320 -0.001 0.000 0.221 558 A C 2.005 179.546 177.584 -0.073 0.000 1.178 558 A CA 2.308 54.306 52.037 -0.064 0.000 0.642 558 A CB -1.274 17.760 19.000 0.057 0.000 0.816 558 A HN 0.952 nan 8.150 nan 0.000 0.453 559 G N -1.167 107.609 108.800 -0.039 0.000 2.498 559 G HA2 0.098 4.058 3.960 -0.001 0.000 0.219 559 G HA3 0.098 4.058 3.960 -0.001 0.000 0.219 559 G C 1.427 176.308 174.900 -0.031 0.000 1.119 559 G CA 1.099 46.199 45.100 0.000 0.000 0.766 559 G HN 0.855 nan 8.290 nan 0.000 0.552 560 A N -0.162 122.594 122.820 -0.106 0.000 2.169 560 A HA 0.446 4.766 4.320 -0.001 0.000 0.212 560 A C 1.172 178.609 177.584 -0.246 0.000 1.153 560 A CA -0.130 51.852 52.037 -0.092 0.000 0.756 560 A CB -0.093 18.879 19.000 -0.047 0.000 0.813 560 A HN 0.321 nan 8.150 nan 0.000 0.471 561 L N 0.711 121.585 121.223 -0.581 0.000 2.452 561 L HA 0.267 4.607 4.340 -0.001 0.000 0.267 561 L C 0.153 176.806 176.870 -0.361 0.000 1.188 561 L CA -0.275 53.878 54.840 -1.145 0.000 0.821 561 L CB 0.434 41.495 42.059 -1.664 0.000 1.102 561 L HN 0.617 nan 8.230 nan 0.000 0.470 562 N N -1.505 117.145 118.700 -0.083 0.000 2.264 562 N HA 0.205 4.945 4.740 -0.001 0.000 0.288 562 N C -0.268 175.502 175.510 0.433 0.000 1.094 562 N CA -0.737 52.455 53.050 0.237 0.000 0.817 562 N CB 1.756 40.330 38.487 0.145 0.000 1.604 562 N HN 0.363 nan 8.380 nan 0.000 0.473 563 S N 0.639 116.584 115.700 0.408 0.000 2.507 563 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 563 S C 1.176 175.897 174.600 0.202 0.000 0.988 563 S CA 0.428 58.867 58.200 0.399 0.000 0.944 563 S CB -0.542 62.836 63.200 0.295 0.000 0.762 563 S HN 0.749 nan 8.310 nan 0.000 0.526 564 N N 1.218 119.982 118.700 0.107 0.000 2.467 564 N HA -0.017 4.722 4.740 -0.001 0.000 0.184 564 N C -0.705 174.853 175.510 0.080 0.000 1.106 564 N CA 0.559 53.626 53.050 0.028 0.000 0.892 564 N CB 0.245 38.643 38.487 -0.149 0.000 0.969 564 N HN 0.304 nan 8.380 nan 0.000 0.454 565 D N -0.561 119.951 120.400 0.187 0.000 2.566 565 D HA 0.435 5.074 4.640 -0.001 0.000 0.254 565 D C -0.920 175.520 176.300 0.233 0.000 1.090 565 D CA -0.542 53.533 54.000 0.125 0.000 1.034 565 D CB 1.572 42.366 40.800 -0.011 0.000 1.434 565 D HN 0.058 nan 8.370 nan 0.000 0.509 566 A N 0.276 123.150 122.820 0.090 0.000 2.312 566 A HA 0.693 5.013 4.320 -0.001 0.000 0.326 566 A C -1.132 176.537 177.584 0.142 0.000 1.172 566 A CA -0.420 51.727 52.037 0.184 0.000 0.821 566 A CB 0.284 19.319 19.000 0.058 0.000 1.166 566 A HN 0.393 nan 8.150 nan 0.000 0.493 567 F N 0.900 121.046 119.950 0.326 0.000 2.522 567 F HA 0.554 5.080 4.527 -0.001 0.000 0.324 567 F C 0.033 175.988 175.800 0.258 0.000 1.077 567 F CA -0.692 57.470 58.000 0.270 0.000 0.944 567 F CB 2.475 41.608 39.000 0.221 0.000 1.175 567 F HN 0.296 nan 8.300 nan 0.000 0.468 568 V N 4.244 124.398 119.914 0.399 0.000 2.417 568 V HA 0.401 4.520 4.120 -0.001 0.000 0.291 568 V C -0.636 175.695 176.094 0.394 0.000 1.024 568 V CA -0.749 61.751 62.300 0.332 0.000 0.861 568 V CB 1.812 33.744 31.823 0.183 0.000 0.985 568 V HN 0.539 nan 8.190 nan 0.000 0.436 569 L N 5.277 126.718 121.223 0.363 0.000 2.333 569 L HA 0.626 4.966 4.340 -0.001 0.000 0.280 569 L C -0.449 176.586 176.870 0.275 0.000 1.004 569 L CA -0.502 54.520 54.840 0.303 0.000 0.820 569 L CB 1.538 43.759 42.059 0.270 0.000 1.247 569 L HN 0.532 nan 8.230 nan 0.000 0.416 570 K N 3.932 124.464 120.400 0.221 0.000 2.572 570 K HA 0.335 4.655 4.320 -0.001 0.000 0.244 570 K C -0.536 176.138 176.600 0.123 0.000 0.965 570 K CA -0.313 56.071 56.287 0.161 0.000 0.943 570 K CB 1.410 34.008 32.500 0.164 0.000 1.154 570 K HN 0.756 nan 8.250 nan 0.000 0.447 571 T N 0.708 115.327 114.554 0.108 0.000 2.912 571 T HA 0.400 4.750 4.350 -0.001 0.000 0.280 571 T C -1.806 172.926 174.700 0.052 0.000 0.989 571 T CA -1.637 60.510 62.100 0.078 0.000 0.995 571 T CB 1.281 70.204 68.868 0.092 0.000 1.077 571 T HN 0.175 nan 8.240 nan 0.000 0.531 572 P HA -0.092 nan 4.420 nan 0.000 0.215 572 P C 1.714 179.025 177.300 0.018 0.000 1.153 572 P CA 1.473 64.588 63.100 0.026 0.000 0.853 572 P CB -0.091 31.622 31.700 0.022 0.000 0.788 573 S N -2.388 113.325 115.700 0.023 0.000 2.528 573 S HA 0.446 4.916 4.470 -0.001 0.000 0.219 573 S C 0.749 175.345 174.600 -0.007 0.000 0.985 573 S CA 0.235 58.443 58.200 0.013 0.000 0.914 573 S CB -0.259 62.955 63.200 0.024 0.000 0.776 573 S HN 0.167 nan 8.310 nan 0.000 0.526 574 A N 0.008 122.822 122.820 -0.010 0.000 2.610 574 A HA 0.857 5.177 4.320 -0.001 0.000 0.291 574 A C -1.114 176.404 177.584 -0.110 0.000 1.086 574 A CA -0.439 51.539 52.037 -0.099 0.000 0.677 574 A CB 0.822 19.736 19.000 -0.143 0.000 1.278 574 A HN 1.051 nan 8.150 nan 0.000 0.414 575 A N -0.013 122.658 122.820 -0.249 0.000 2.401 575 A HA 0.867 5.187 4.320 -0.001 0.000 0.310 575 A C -1.691 175.696 177.584 -0.329 0.000 1.075 575 A CA -0.390 51.558 52.037 -0.148 0.000 0.746 575 A CB 0.961 19.926 19.000 -0.059 0.000 1.277 575 A HN 1.094 nan 8.150 nan 0.000 0.425 576 Y N 0.080 120.460 120.300 0.133 0.000 2.457 576 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 576 Y C -0.463 175.540 175.900 0.173 0.000 0.994 576 Y CA -0.507 57.692 58.100 0.165 0.000 1.031 576 Y CB 2.401 41.058 38.460 0.327 0.000 1.246 576 Y HN 0.640 nan 8.280 nan 0.000 0.449 577 L N 3.783 125.161 121.223 0.258 0.000 2.301 577 L HA 0.393 4.733 4.340 -0.001 0.000 0.278 577 L C -1.465 175.511 176.870 0.176 0.000 1.022 577 L CA -0.524 54.434 54.840 0.198 0.000 0.854 577 L CB 0.554 42.664 42.059 0.085 0.000 1.226 577 L HN 0.826 nan 8.230 nan 0.000 0.429 578 W N 6.151 127.481 121.300 0.049 0.000 2.338 578 W HA 0.542 5.202 4.660 -0.001 0.000 0.307 578 W C -1.158 175.367 176.519 0.010 0.000 1.167 578 W CA -0.432 56.859 57.345 -0.089 0.000 1.208 578 W CB 1.335 30.721 29.460 -0.123 0.000 1.228 578 W HN 0.117 nan 8.180 nan 0.000 0.499 579 V N 7.570 127.129 119.914 -0.592 0.000 2.350 579 V HA 0.475 4.595 4.120 -0.001 0.000 0.285 579 V C 0.834 176.404 176.094 -0.872 0.000 1.014 579 V CA -0.870 61.148 62.300 -0.470 0.000 0.831 579 V CB 0.643 32.289 31.823 -0.294 0.000 1.000 579 V HN 0.764 nan 8.190 nan 0.000 0.433 580 G N 2.929 111.344 108.800 -0.643 0.000 2.491 580 G HA2 0.271 4.231 3.960 -0.001 0.000 0.242 580 G HA3 0.271 4.231 3.960 -0.001 0.000 0.242 580 G C 1.058 175.813 174.900 -0.241 0.000 1.266 580 G CA 0.336 45.150 45.100 -0.477 0.000 0.844 580 G HN 0.736 nan 8.290 nan 0.000 0.571 581 T N 1.733 116.195 114.554 -0.152 0.000 2.721 581 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 581 T C 2.274 176.956 174.700 -0.030 0.000 1.038 581 T CA 1.745 63.802 62.100 -0.072 0.000 1.145 581 T CB -0.133 68.732 68.868 -0.005 0.000 0.858 581 T HN 0.660 nan 8.240 nan 0.000 0.459 582 G N 0.536 109.338 108.800 0.004 0.000 3.042 582 G HA2 0.480 4.439 3.960 -0.001 0.000 0.212 582 G HA3 0.480 4.439 3.960 -0.001 0.000 0.212 582 G C 0.444 175.357 174.900 0.021 0.000 1.166 582 G CA 0.150 45.267 45.100 0.028 0.000 0.767 582 G HN 0.710 nan 8.290 nan 0.000 0.546 583 A N 0.803 123.620 122.820 -0.005 0.000 2.445 583 A HA 0.568 4.888 4.320 -0.001 0.000 0.242 583 A C 0.923 178.499 177.584 -0.014 0.000 1.075 583 A CA 0.304 52.339 52.037 -0.004 0.000 0.777 583 A CB 0.333 19.321 19.000 -0.019 0.000 1.013 583 A HN 0.722 nan 8.150 nan 0.000 0.493 584 S N 0.844 116.538 115.700 -0.009 0.000 2.687 584 S HA 0.396 4.866 4.470 -0.001 0.000 0.283 584 S C 0.562 175.147 174.600 -0.024 0.000 1.170 584 S CA -0.553 57.639 58.200 -0.014 0.000 1.008 584 S CB 1.035 64.230 63.200 -0.008 0.000 1.026 584 S HN 0.631 nan 8.310 nan 0.000 0.541 585 E N 1.091 121.276 120.200 -0.026 0.000 2.118 585 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 585 E C 2.284 178.865 176.600 -0.031 0.000 0.992 585 E CA 1.621 58.003 56.400 -0.030 0.000 0.804 585 E CB -1.047 28.637 29.700 -0.028 0.000 0.741 585 E HN 0.792 nan 8.360 nan 0.000 0.458 586 A N 1.322 124.125 122.820 -0.029 0.000 1.883 586 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 586 A C 2.075 179.636 177.584 -0.037 0.000 1.186 586 A CA 1.801 53.818 52.037 -0.033 0.000 0.624 586 A CB -0.524 18.458 19.000 -0.031 0.000 0.822 586 A HN 0.248 nan 8.150 nan 0.000 0.444 587 E N -0.353 119.827 120.200 -0.034 0.000 2.110 587 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 587 E C 2.058 178.636 176.600 -0.037 0.000 0.988 587 E CA 1.379 57.757 56.400 -0.038 0.000 0.804 587 E CB -0.110 29.572 29.700 -0.031 0.000 0.745 587 E HN 0.618 nan 8.360 nan 0.000 0.458 588 K N -0.017 120.363 120.400 -0.034 0.000 2.062 588 K HA -0.047 4.273 4.320 -0.001 0.000 0.205 588 K C 2.249 178.827 176.600 -0.037 0.000 1.051 588 K CA 1.454 57.721 56.287 -0.033 0.000 0.941 588 K CB -0.046 32.431 32.500 -0.038 0.000 0.719 588 K HN 0.006 nan 8.250 nan 0.000 0.440 589 T N 0.432 114.962 114.554 -0.039 0.000 2.708 589 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 589 T C 1.986 176.655 174.700 -0.052 0.000 1.037 589 T CA 1.534 63.609 62.100 -0.043 0.000 1.146 589 T CB -0.675 68.169 68.868 -0.040 0.000 0.865 589 T HN 0.479 nan 8.240 nan 0.000 0.435 590 G N 1.343 110.109 108.800 -0.056 0.000 2.476 590 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.218 590 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.218 590 G C 1.857 176.707 174.900 -0.084 0.000 1.164 590 G CA 1.059 46.115 45.100 -0.073 0.000 0.768 590 G HN 0.593 nan 8.290 nan 0.000 0.560 591 A N 0.128 122.910 122.820 -0.064 0.000 1.908 591 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 591 A C 2.322 179.870 177.584 -0.060 0.000 1.181 591 A CA 2.185 54.191 52.037 -0.053 0.000 0.627 591 A CB -0.512 18.483 19.000 -0.007 0.000 0.818 591 A HN 0.451 nan 8.150 nan 0.000 0.445 592 Q N -0.822 118.946 119.800 -0.052 0.000 2.084 592 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 592 Q C 2.057 178.015 176.000 -0.070 0.000 0.978 592 Q CA 1.548 57.319 55.803 -0.052 0.000 0.844 592 Q CB -0.062 28.650 28.738 -0.044 0.000 0.898 592 Q HN 0.650 nan 8.270 nan 0.000 0.426 593 E N 0.392 120.544 120.200 -0.081 0.000 2.077 593 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 593 E C 2.014 178.537 176.600 -0.128 0.000 0.989 593 E CA 0.677 57.020 56.400 -0.095 0.000 0.800 593 E CB -0.257 29.386 29.700 -0.094 0.000 0.746 593 E HN 0.403 nan 8.360 nan 0.000 0.452 594 L N 0.680 121.805 121.223 -0.163 0.000 2.042 594 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 594 L C 2.441 179.194 176.870 -0.196 0.000 1.076 594 L CA 1.040 55.735 54.840 -0.241 0.000 0.749 594 L CB -0.217 41.645 42.059 -0.328 0.000 0.893 594 L HN 0.153 nan 8.230 nan 0.000 0.432 595 L N -0.474 120.670 121.223 -0.133 0.000 2.083 595 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 595 L C 2.754 179.578 176.870 -0.077 0.000 1.083 595 L CA 1.245 56.032 54.840 -0.088 0.000 0.752 595 L CB -0.446 41.580 42.059 -0.054 0.000 0.899 595 L HN 0.280 nan 8.230 nan 0.000 0.433 596 R N -0.223 120.230 120.500 -0.078 0.000 2.081 596 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 596 R C 2.113 178.371 176.300 -0.071 0.000 1.131 596 R CA 1.477 57.536 56.100 -0.067 0.000 0.960 596 R CB -0.227 30.034 30.300 -0.064 0.000 0.856 596 R HN 0.127 nan 8.270 nan 0.000 0.436 597 V N 0.755 120.615 119.914 -0.090 0.000 2.427 597 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 597 V C 1.922 177.979 176.094 -0.061 0.000 1.051 597 V CA 1.086 63.337 62.300 -0.081 0.000 1.048 597 V CB -0.338 31.421 31.823 -0.106 0.000 0.666 597 V HN 0.279 nan 8.190 nan 0.000 0.456 598 L N -0.301 120.878 121.223 -0.074 0.000 2.465 598 L HA 0.129 4.469 4.340 -0.001 0.000 0.224 598 L C 1.425 178.275 176.870 -0.034 0.000 1.145 598 L CA 0.963 55.774 54.840 -0.049 0.000 0.834 598 L CB -1.318 40.705 42.059 -0.060 0.000 0.944 598 L HN 0.390 nan 8.230 nan 0.000 0.451 599 R N -1.178 119.297 120.500 -0.041 0.000 3.525 599 R HA -0.191 4.149 4.340 -0.001 0.000 0.276 599 R C 0.110 176.391 176.300 -0.031 0.000 1.116 599 R CA 0.552 56.631 56.100 -0.035 0.000 0.745 599 R CB -2.039 28.243 30.300 -0.030 0.000 1.185 599 R HN 0.342 nan 8.270 nan 0.000 0.454 600 A N 0.421 123.222 122.820 -0.033 0.000 2.380 600 A HA 0.618 4.938 4.320 -0.001 0.000 0.315 600 A C -0.679 176.881 177.584 -0.040 0.000 1.101 600 A CA -0.619 51.398 52.037 -0.032 0.000 0.771 600 A CB 1.703 20.689 19.000 -0.023 0.000 1.287 600 A HN 0.160 nan 8.150 nan 0.000 0.436 601 Q N 1.675 121.447 119.800 -0.048 0.000 2.303 601 Q HA 0.504 4.843 4.340 -0.001 0.000 0.257 601 Q C -2.355 173.604 176.000 -0.070 0.000 0.941 601 Q CA -1.720 54.052 55.803 -0.053 0.000 0.931 601 Q CB 1.301 30.008 28.738 -0.051 0.000 1.215 601 Q HN 0.578 nan 8.270 nan 0.000 0.437 602 P HA 0.102 nan 4.420 nan 0.000 0.277 602 P C -1.010 176.238 177.300 -0.085 0.000 1.240 602 P CA -0.328 62.736 63.100 -0.059 0.000 0.798 602 P CB 0.986 32.674 31.700 -0.020 0.000 0.979 603 V N 3.351 123.192 119.914 -0.122 0.000 2.370 603 V HA 0.142 4.262 4.120 -0.001 0.000 0.279 603 V C 0.718 176.824 176.094 0.020 0.000 1.029 603 V CA -0.477 61.779 62.300 -0.073 0.000 0.870 603 V CB 0.910 32.654 31.823 -0.133 0.000 0.984 603 V HN 0.500 nan 8.190 nan 0.000 0.451 604 Q N 3.228 123.026 119.800 -0.003 0.000 2.296 604 Q HA 0.421 4.761 4.340 -0.001 0.000 0.262 604 Q C -0.932 175.041 176.000 -0.046 0.000 0.981 604 Q CA -0.062 55.729 55.803 -0.019 0.000 0.905 604 Q CB 1.935 30.649 28.738 -0.040 0.000 1.186 604 Q HN 0.565 nan 8.270 nan 0.000 0.399 605 V N 1.990 121.844 119.914 -0.100 0.000 2.483 605 V HA 0.493 4.613 4.120 -0.001 0.000 0.297 605 V C -0.322 175.547 176.094 -0.376 0.000 1.027 605 V CA -0.867 61.300 62.300 -0.221 0.000 0.855 605 V CB 1.694 33.326 31.823 -0.319 0.000 0.995 605 V HN 0.841 nan 8.190 nan 0.000 0.424 606 A N 3.226 125.840 122.820 -0.343 0.000 2.316 606 A HA 0.575 4.895 4.320 -0.001 0.000 0.284 606 A C 0.226 177.492 177.584 -0.531 0.000 1.115 606 A CA -0.381 51.401 52.037 -0.425 0.000 0.812 606 A CB 0.415 19.267 19.000 -0.246 0.000 1.064 606 A HN 0.953 nan 8.150 nan 0.000 0.489 607 E N 0.768 120.532 120.200 -0.728 0.000 2.529 607 E HA 0.298 4.648 4.350 -0.001 0.000 0.259 607 E C 1.211 177.785 176.600 -0.045 0.000 0.966 607 E CA 1.152 57.306 56.400 -0.411 0.000 0.937 607 E CB 0.001 29.470 29.700 -0.384 0.000 0.923 607 E HN 1.496 nan 8.360 nan 0.000 0.468 608 G N 3.017 111.918 108.800 0.168 0.000 2.213 608 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.236 608 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.236 608 G C 0.399 175.376 174.900 0.129 0.000 0.991 608 G CA 0.392 45.600 45.100 0.180 0.000 0.629 608 G HN 1.033 nan 8.290 nan 0.000 0.517 609 S N 0.293 116.022 115.700 0.049 0.000 2.617 609 S HA 0.585 5.055 4.470 -0.001 0.000 0.237 609 S C -0.263 174.323 174.600 -0.023 0.000 1.142 609 S CA -0.126 58.092 58.200 0.030 0.000 1.167 609 S CB 0.888 64.084 63.200 -0.008 0.000 1.068 609 S HN 0.367 nan 8.310 nan 0.000 0.470 610 E N 3.840 124.027 120.200 -0.022 0.000 2.360 610 E HA 0.366 4.715 4.350 -0.001 0.000 0.269 610 E C -2.095 174.452 176.600 -0.088 0.000 1.022 610 E CA -1.368 54.890 56.400 -0.237 0.000 0.887 610 E CB 0.287 29.630 29.700 -0.595 0.000 0.990 610 E HN 0.383 nan 8.360 nan 0.000 0.426 611 P HA 0.073 nan 4.420 nan 0.000 0.274 611 P C -0.227 177.113 177.300 0.067 0.000 1.237 611 P CA -0.338 62.781 63.100 0.031 0.000 0.793 611 P CB 0.879 32.628 31.700 0.081 0.000 0.977 612 D N 1.531 122.019 120.400 0.146 0.000 2.133 612 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 612 D C 2.193 178.577 176.300 0.140 0.000 0.997 612 D CA 2.010 56.126 54.000 0.193 0.000 0.840 612 D CB -0.897 39.995 40.800 0.153 0.000 0.947 612 D HN 0.638 nan 8.370 nan 0.000 0.452 613 G N -0.166 108.705 108.800 0.117 0.000 2.442 613 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 613 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 613 G C 1.515 176.395 174.900 -0.035 0.000 1.141 613 G CA 0.490 45.664 45.100 0.124 0.000 0.763 613 G HN 0.304 nan 8.290 nan 0.000 0.554 614 F N 0.117 119.781 119.950 -0.476 0.000 2.084 614 F HA -0.025 4.502 4.527 -0.001 0.000 0.296 614 F C 2.492 177.993 175.800 -0.499 0.000 1.111 614 F CA 1.569 59.017 58.000 -0.920 0.000 1.224 614 F CB -0.239 38.088 39.000 -1.123 0.000 0.991 614 F HN 0.222 nan 8.300 nan 0.000 0.471 615 W N 0.897 122.104 121.300 -0.155 0.000 2.363 615 W HA -0.144 4.516 4.660 -0.000 0.000 0.296 615 W C 2.393 178.789 176.519 -0.204 0.000 1.212 615 W CA 1.104 58.328 57.345 -0.201 0.000 1.260 615 W CB -0.462 28.981 29.460 -0.028 0.000 1.131 615 W HN 0.081 nan 8.180 nan 0.000 0.530 616 E N 0.224 120.472 120.200 0.080 0.000 2.077 616 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 616 E C 2.334 178.917 176.600 -0.029 0.000 0.989 616 E CA 1.304 57.726 56.400 0.037 0.000 0.800 616 E CB -0.412 29.322 29.700 0.058 0.000 0.746 616 E HN 0.234 nan 8.360 nan 0.000 0.452 617 A N 0.571 123.332 122.820 -0.097 0.000 2.067 617 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 617 A C 1.860 179.350 177.584 -0.157 0.000 1.158 617 A CA 0.870 52.846 52.037 -0.102 0.000 0.661 617 A CB -0.244 18.708 19.000 -0.081 0.000 0.801 617 A HN 0.151 nan 8.150 nan 0.000 0.452 618 L N -1.104 119.978 121.223 -0.235 0.000 2.653 618 L HA 0.273 4.613 4.340 -0.001 0.000 0.231 618 L C 1.410 178.221 176.870 -0.098 0.000 1.153 618 L CA 0.445 55.160 54.840 -0.209 0.000 0.933 618 L CB -0.014 41.848 42.059 -0.329 0.000 1.175 618 L HN 0.512 nan 8.230 nan 0.000 0.473 619 G N -0.082 108.682 108.800 -0.060 0.000 2.147 619 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.244 619 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.244 619 G C 0.505 175.393 174.900 -0.020 0.000 1.005 619 G CA -0.002 45.079 45.100 -0.032 0.000 0.713 619 G HN 0.858 nan 8.290 nan 0.000 0.515 620 G N -1.389 107.411 108.800 0.001 0.000 2.640 620 G HA2 0.337 4.297 3.960 -0.001 0.000 0.686 620 G HA3 0.337 4.297 3.960 -0.001 0.000 0.686 620 G C -0.306 174.577 174.900 -0.028 0.000 1.229 620 G CA 0.251 45.349 45.100 -0.002 0.000 0.796 620 G HN 1.093 nan 8.290 nan 0.000 0.654 621 K N 0.345 120.657 120.400 -0.145 0.000 2.436 621 K HA 0.601 4.921 4.320 -0.001 0.000 0.275 621 K C 0.576 176.940 176.600 -0.393 0.000 0.999 621 K CA 0.686 56.634 56.287 -0.564 0.000 0.980 621 K CB 0.463 32.347 32.500 -1.027 0.000 0.919 621 K HN 1.870 nan 8.250 nan 0.000 0.484 622 A N 2.219 124.795 122.820 -0.406 0.000 2.599 622 A HA 0.647 4.967 4.320 -0.001 0.000 0.290 622 A C -1.391 176.112 177.584 -0.134 0.000 1.101 622 A CA -0.544 51.369 52.037 -0.205 0.000 0.674 622 A CB 0.797 19.737 19.000 -0.100 0.000 1.277 622 A HN 0.822 nan 8.150 nan 0.000 0.419 623 A N -0.341 122.418 122.820 -0.101 0.000 2.425 623 A HA 0.630 4.950 4.320 -0.001 0.000 0.242 623 A C -0.186 177.394 177.584 -0.006 0.000 1.077 623 A CA 0.831 52.799 52.037 -0.115 0.000 0.781 623 A CB -0.311 18.619 19.000 -0.117 0.000 1.020 623 A HN 1.969 nan 8.150 nan 0.000 0.494 624 Y N -1.378 118.890 120.300 -0.054 0.000 2.715 624 Y HA 0.693 5.243 4.550 -0.000 0.000 0.331 624 Y C -0.146 175.726 175.900 -0.048 0.000 1.197 624 Y CA -1.611 56.448 58.100 -0.068 0.000 1.079 624 Y CB 0.757 39.154 38.460 -0.104 0.000 1.298 624 Y HN 0.524 nan 8.280 nan 0.000 0.477 625 R N 1.273 121.882 120.500 0.181 0.000 2.488 625 R HA 0.322 4.662 4.340 -0.001 0.000 0.306 625 R C -0.625 175.719 176.300 0.072 0.000 1.271 625 R CA 0.427 56.564 56.100 0.061 0.000 1.022 625 R CB -0.269 30.042 30.300 0.018 0.000 1.054 625 R HN 0.697 nan 8.270 nan 0.000 0.500 626 T N 0.726 115.259 114.554 -0.035 0.000 2.903 626 T HA 0.617 4.967 4.350 -0.001 0.000 0.299 626 T C -1.113 173.594 174.700 0.011 0.000 1.093 626 T CA -0.525 61.563 62.100 -0.019 0.000 1.002 626 T CB 1.329 70.139 68.868 -0.097 0.000 1.127 626 T HN 0.552 nan 8.240 nan 0.000 0.488 627 S N 2.984 118.715 115.700 0.052 0.000 2.611 627 S HA 0.576 5.046 4.470 -0.001 0.000 0.268 627 S C -2.613 172.061 174.600 0.124 0.000 1.156 627 S CA -1.059 57.210 58.200 0.116 0.000 0.817 627 S CB 1.141 64.471 63.200 0.217 0.000 1.122 627 S HN 0.412 nan 8.310 nan 0.000 0.466 628 P HA -0.086 nan 4.420 nan 0.000 0.215 628 P C 1.576 178.981 177.300 0.176 0.000 1.157 628 P CA 1.331 64.511 63.100 0.134 0.000 0.874 628 P CB 0.015 31.790 31.700 0.125 0.000 0.790 629 R N -0.368 120.286 120.500 0.256 0.000 2.092 629 R HA -0.005 4.335 4.340 -0.001 0.000 0.231 629 R C 2.246 178.775 176.300 0.381 0.000 1.119 629 R CA 1.147 57.464 56.100 0.362 0.000 0.970 629 R CB -1.386 29.212 30.300 0.497 0.000 0.864 629 R HN 0.111 nan 8.270 nan 0.000 0.440 630 L N 0.237 121.594 121.223 0.222 0.000 2.131 630 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 630 L C 2.130 179.010 176.870 0.017 0.000 1.092 630 L CA 1.467 56.242 54.840 -0.108 0.000 0.759 630 L CB -0.237 41.658 42.059 -0.272 0.000 0.903 630 L HN 0.179 nan 8.230 nan 0.000 0.435 631 K N -0.851 119.601 120.400 0.086 0.000 2.296 631 K HA -0.054 4.265 4.320 -0.001 0.000 0.200 631 K C 0.423 177.075 176.600 0.086 0.000 1.048 631 K CA 0.115 56.454 56.287 0.088 0.000 0.966 631 K CB -0.014 32.540 32.500 0.090 0.000 0.754 631 K HN 0.200 nan 8.250 nan 0.000 0.466 632 D N 1.729 122.200 120.400 0.118 0.000 2.401 632 D HA -0.047 4.593 4.640 -0.001 0.000 0.254 632 D C 0.679 177.035 176.300 0.094 0.000 1.192 632 D CA 0.494 54.562 54.000 0.113 0.000 0.885 632 D CB 1.197 42.087 40.800 0.150 0.000 1.147 632 D HN -0.011 nan 8.370 nan 0.000 0.478 633 K N 3.515 123.953 120.400 0.063 0.000 2.116 633 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 633 K C 1.777 178.404 176.600 0.044 0.000 1.052 633 K CA 0.379 56.692 56.287 0.043 0.000 0.952 633 K CB 0.228 32.741 32.500 0.020 0.000 0.729 633 K HN 0.245 nan 8.250 nan 0.000 0.446 634 K N 0.472 120.899 120.400 0.045 0.000 2.147 634 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 634 K C 0.203 176.822 176.600 0.032 0.000 1.049 634 K CA 0.986 57.291 56.287 0.032 0.000 0.936 634 K CB -0.034 32.484 32.500 0.030 0.000 0.722 634 K HN 0.145 nan 8.250 nan 0.000 0.446 639 P HA 0.058 nan 4.420 nan 0.000 0.266 639 P C -2.392 174.802 177.300 -0.177 0.000 1.195 639 P CA -0.842 62.196 63.100 -0.104 0.000 0.768 639 P CB 0.251 31.902 31.700 -0.082 0.000 0.838 640 P HA 0.201 nan 4.420 nan 0.000 0.268 640 P C -0.452 176.674 177.300 -0.291 0.000 1.208 640 P CA 0.162 63.010 63.100 -0.420 0.000 0.777 640 P CB 0.615 31.780 31.700 -0.892 0.000 0.875 641 R N 1.272 121.642 120.500 -0.217 0.000 2.502 641 R HA 0.537 4.877 4.340 -0.001 0.000 0.300 641 R C -1.177 174.934 176.300 -0.314 0.000 0.984 641 R CA -0.940 54.992 56.100 -0.279 0.000 0.882 641 R CB 1.387 31.569 30.300 -0.196 0.000 1.180 641 R HN 0.311 nan 8.270 nan 0.000 0.444 642 L N 3.745 124.703 121.223 -0.440 0.000 2.307 642 L HA 0.589 4.929 4.340 -0.001 0.000 0.284 642 L C -1.483 175.128 176.870 -0.432 0.000 1.023 642 L CA -0.127 54.567 54.840 -0.242 0.000 0.810 642 L CB 0.855 42.834 42.059 -0.133 0.000 1.231 642 L HN 0.446 nan 8.230 nan 0.000 0.423 643 F N 3.445 123.474 119.950 0.133 0.000 2.540 643 F HA 0.731 5.257 4.527 -0.000 0.000 0.317 643 F C 0.268 176.158 175.800 0.150 0.000 1.104 643 F CA -0.763 57.319 58.000 0.137 0.000 0.913 643 F CB 1.830 40.945 39.000 0.191 0.000 1.170 643 F HN 0.541 nan 8.300 nan 0.000 0.450 644 A N 1.845 124.825 122.820 0.266 0.000 2.276 644 A HA 0.617 4.937 4.320 -0.001 0.000 0.300 644 A C -0.987 176.672 177.584 0.125 0.000 1.235 644 A CA -0.462 51.691 52.037 0.194 0.000 0.867 644 A CB -0.113 18.963 19.000 0.127 0.000 1.137 644 A HN 0.874 nan 8.150 nan 0.000 0.527 645 C N 2.218 121.588 119.300 0.118 0.000 2.281 645 C HA 0.794 5.253 4.460 -0.001 0.000 0.323 645 C C 0.720 175.676 174.990 -0.057 0.000 1.270 645 C CA -0.508 58.466 59.018 -0.074 0.000 1.559 645 C CB -0.168 27.670 27.740 0.163 0.000 2.239 645 C HN 0.881 nan 8.230 nan 0.000 0.488 646 S N 1.251 116.793 115.700 -0.263 0.000 2.588 646 S HA 0.585 5.055 4.470 -0.001 0.000 0.275 646 S C -0.168 174.405 174.600 -0.045 0.000 1.130 646 S CA -0.646 57.521 58.200 -0.055 0.000 0.855 646 S CB 0.981 64.174 63.200 -0.013 0.000 1.116 646 S HN 0.922 nan 8.310 nan 0.000 0.472 647 N N 1.006 119.767 118.700 0.101 0.000 2.377 647 N HA 0.164 4.903 4.740 -0.001 0.000 0.259 647 N C 0.705 176.259 175.510 0.075 0.000 1.332 647 N CA -0.449 52.671 53.050 0.118 0.000 0.877 647 N CB 0.218 38.830 38.487 0.209 0.000 1.299 647 N HN 0.520 nan 8.380 nan 0.000 0.501 648 K N 1.251 121.683 120.400 0.053 0.000 2.103 648 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 648 K C 1.928 178.549 176.600 0.036 0.000 1.052 648 K CA 1.239 57.553 56.287 0.044 0.000 0.945 648 K CB -0.490 32.035 32.500 0.042 0.000 0.722 648 K HN 0.447 nan 8.250 nan 0.000 0.443 649 I N -2.668 117.920 120.570 0.029 0.000 2.916 649 I HA 0.221 4.391 4.170 -0.001 0.000 0.267 649 I C 1.242 177.377 176.117 0.029 0.000 1.263 649 I CA 0.916 62.231 61.300 0.025 0.000 1.471 649 I CB -0.088 37.922 38.000 0.018 0.000 1.089 649 I HN 0.426 nan 8.210 nan 0.000 0.468 650 G N 1.947 110.770 108.800 0.038 0.000 2.229 650 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.189 650 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.189 650 G C 0.261 175.193 174.900 0.052 0.000 1.000 650 G CA -0.094 45.030 45.100 0.041 0.000 0.663 650 G HN 0.745 nan 8.290 nan 0.000 0.493 651 R N -1.355 119.183 120.500 0.063 0.000 2.680 651 R HA 0.677 5.016 4.340 -0.001 0.000 0.269 651 R C -0.877 175.496 176.300 0.122 0.000 1.026 651 R CA -1.183 54.972 56.100 0.092 0.000 0.889 651 R CB 0.804 31.147 30.300 0.071 0.000 1.241 651 R HN 0.340 nan 8.270 nan 0.000 0.463 652 F N 3.067 123.026 119.950 0.014 0.000 2.543 652 F HA 0.366 4.893 4.527 -0.001 0.000 0.375 652 F C -0.216 175.596 175.800 0.021 0.000 1.075 652 F CA 0.401 58.411 58.000 0.017 0.000 1.225 652 F CB 0.927 39.930 39.000 0.005 0.000 1.099 652 F HN 0.424 nan 8.300 nan 0.000 0.561 653 V N 5.246 124.788 119.914 -0.621 0.000 3.007 653 V HA 0.639 4.758 4.120 -0.001 0.000 0.311 653 V C -0.838 174.945 176.094 -0.519 0.000 1.120 653 V CA -1.066 60.988 62.300 -0.411 0.000 0.980 653 V CB 2.006 33.734 31.823 -0.158 0.000 1.033 653 V HN 0.658 nan 8.190 nan 0.000 0.429 654 I N 2.603 123.029 120.570 -0.240 0.000 2.439 654 I HA 0.609 4.779 4.170 -0.001 0.000 0.283 654 I C -0.871 175.311 176.117 0.109 0.000 1.023 654 I CA -0.299 60.954 61.300 -0.078 0.000 1.100 654 I CB 1.860 39.836 38.000 -0.041 0.000 1.238 654 I HN 0.678 nan 8.210 nan 0.000 0.445 655 E N 4.991 125.290 120.200 0.164 0.000 2.238 655 E HA 0.340 4.690 4.350 -0.001 0.000 0.267 655 E C -0.763 175.992 176.600 0.258 0.000 0.887 655 E CA -0.774 55.747 56.400 0.201 0.000 0.769 655 E CB 2.487 32.243 29.700 0.094 0.000 1.187 655 E HN 0.518 nan 8.360 nan 0.000 0.416 656 E N 1.095 121.413 120.200 0.197 0.000 2.366 656 E HA 0.259 4.608 4.350 -0.001 0.000 0.266 656 E C -0.852 175.675 176.600 -0.121 0.000 1.051 656 E CA -0.480 55.843 56.400 -0.129 0.000 0.884 656 E CB 0.865 30.427 29.700 -0.230 0.000 1.006 656 E HN 0.118 nan 8.360 nan 0.000 0.417 657 V N 6.579 126.370 119.914 -0.205 0.000 2.328 657 V HA 0.345 4.464 4.120 -0.001 0.000 0.278 657 V C -1.859 174.145 176.094 -0.150 0.000 1.021 657 V CA -1.441 60.787 62.300 -0.121 0.000 0.838 657 V CB 0.677 32.454 31.823 -0.076 0.000 0.999 657 V HN 0.750 nan 8.190 nan 0.000 0.447 658 P HA 0.626 nan 4.420 nan 0.000 0.281 658 P C 0.368 177.618 177.300 -0.083 0.000 1.281 658 P CA 0.460 63.501 63.100 -0.099 0.000 0.811 658 P CB 1.248 32.907 31.700 -0.068 0.000 1.154 659 G N 0.060 108.814 108.800 -0.078 0.000 2.693 659 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.226 659 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.226 659 G C -0.655 174.202 174.900 -0.072 0.000 1.354 659 G CA -0.567 44.495 45.100 -0.063 0.000 0.873 659 G HN 0.611 nan 8.290 nan 0.000 0.562 660 E N -0.005 120.162 120.200 -0.055 0.000 2.392 660 E HA 0.289 4.638 4.350 -0.001 0.000 0.264 660 E C 0.811 177.371 176.600 -0.067 0.000 1.024 660 E CA -0.169 56.199 56.400 -0.054 0.000 0.903 660 E CB 0.502 30.186 29.700 -0.027 0.000 0.963 660 E HN 0.477 nan 8.360 nan 0.000 0.432 661 L N 4.132 125.288 121.223 -0.111 0.000 2.325 661 L HA 0.201 4.540 4.340 -0.001 0.000 0.284 661 L C 0.342 177.233 176.870 0.035 0.000 1.089 661 L CA 0.040 54.770 54.840 -0.184 0.000 0.836 661 L CB -0.042 41.684 42.059 -0.554 0.000 1.184 661 L HN 0.231 nan 8.230 nan 0.000 0.444 662 M N 2.423 122.120 119.600 0.161 0.000 2.528 662 M HA 0.194 4.674 4.480 -0.001 0.000 0.321 662 M C 0.794 177.188 176.300 0.157 0.000 1.153 662 M CA -0.356 55.036 55.300 0.154 0.000 0.951 662 M CB 2.037 34.638 32.600 0.002 0.000 1.705 662 M HN 0.558 nan 8.290 nan 0.000 0.451 663 Q N 1.452 121.149 119.800 -0.171 0.000 2.135 663 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 663 Q C 1.598 177.319 176.000 -0.465 0.000 0.981 663 Q CA 2.153 57.571 55.803 -0.643 0.000 0.856 663 Q CB 0.183 28.094 28.738 -1.378 0.000 0.902 663 Q HN 0.742 nan 8.270 nan 0.000 0.425 664 E N -0.027 119.971 120.200 -0.337 0.000 2.265 664 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 664 E C 0.653 177.274 176.600 0.037 0.000 0.996 664 E CA 1.335 57.712 56.400 -0.039 0.000 0.832 664 E CB -0.069 29.639 29.700 0.012 0.000 0.756 664 E HN 0.373 nan 8.360 nan 0.000 0.491 665 D N 0.918 121.329 120.400 0.018 0.000 2.310 665 D HA -0.000 4.639 4.640 -0.001 0.000 0.212 665 D C 0.526 176.860 176.300 0.056 0.000 0.965 665 D CA 0.500 54.534 54.000 0.056 0.000 0.879 665 D CB -0.025 40.825 40.800 0.082 0.000 0.921 665 D HN 0.265 nan 8.370 nan 0.000 0.510 666 L N 1.393 122.605 121.223 -0.019 0.000 2.342 666 L HA 0.258 4.598 4.340 -0.001 0.000 0.285 666 L C 0.446 177.334 176.870 0.030 0.000 1.095 666 L CA -0.677 54.038 54.840 -0.208 0.000 0.843 666 L CB 0.769 42.322 42.059 -0.842 0.000 1.201 666 L HN -0.154 nan 8.230 nan 0.000 0.445 667 A N 2.214 125.132 122.820 0.163 0.000 2.438 667 A HA 0.252 4.571 4.320 -0.001 0.000 0.280 667 A C 1.409 179.219 177.584 0.377 0.000 1.160 667 A CA -0.226 51.956 52.037 0.243 0.000 0.821 667 A CB 0.008 19.126 19.000 0.198 0.000 1.101 667 A HN 0.860 nan 8.150 nan 0.000 0.515 668 T N -0.388 114.355 114.554 0.315 0.000 3.098 668 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 668 T C 0.478 175.243 174.700 0.107 0.000 1.145 668 T CA 1.251 63.486 62.100 0.225 0.000 1.092 668 T CB -0.257 68.648 68.868 0.061 0.000 0.908 668 T HN 0.721 nan 8.240 nan 0.000 0.526 669 D N -0.216 120.264 120.400 0.133 0.000 2.593 669 D HA 0.235 4.874 4.640 -0.001 0.000 0.241 669 D C -0.487 175.879 176.300 0.110 0.000 1.257 669 D CA -0.501 53.550 54.000 0.084 0.000 0.828 669 D CB 0.206 41.045 40.800 0.065 0.000 1.049 669 D HN 0.205 nan 8.370 nan 0.000 0.490 670 D N -0.668 119.835 120.400 0.172 0.000 2.652 670 D HA 0.362 5.001 4.640 -0.001 0.000 0.285 670 D C -0.561 175.892 176.300 0.255 0.000 1.173 670 D CA -0.632 53.482 54.000 0.190 0.000 0.981 670 D CB 2.459 43.368 40.800 0.183 0.000 1.440 670 D HN -0.203 nan 8.370 nan 0.000 0.485 671 V N 1.219 121.294 119.914 0.269 0.000 2.612 671 V HA 0.494 4.613 4.120 -0.001 0.000 0.301 671 V C -0.052 176.284 176.094 0.403 0.000 1.046 671 V CA -0.570 61.925 62.300 0.326 0.000 0.946 671 V CB 1.567 33.548 31.823 0.264 0.000 1.003 671 V HN 0.388 nan 8.190 nan 0.000 0.459 672 M N 4.846 124.762 119.600 0.526 0.000 2.456 672 M HA 0.569 5.049 4.480 -0.001 0.000 0.324 672 M C -0.951 175.659 176.300 0.516 0.000 1.124 672 M CA -0.443 55.158 55.300 0.501 0.000 0.959 672 M CB 1.758 34.660 32.600 0.504 0.000 1.692 672 M HN 0.359 nan 8.290 nan 0.000 0.444 673 L N 3.695 125.220 121.223 0.503 0.000 2.296 673 L HA 0.549 4.888 4.340 -0.001 0.000 0.286 673 L C -0.599 176.610 176.870 0.565 0.000 1.023 673 L CA -0.477 54.678 54.840 0.526 0.000 0.812 673 L CB 1.613 43.962 42.059 0.485 0.000 1.223 673 L HN 0.512 nan 8.230 nan 0.000 0.421 674 L N 4.002 125.560 121.223 0.559 0.000 2.324 674 L HA 0.351 4.690 4.340 -0.001 0.000 0.274 674 L C -0.900 176.195 176.870 0.375 0.000 1.012 674 L CA -0.367 54.735 54.840 0.436 0.000 0.859 674 L CB 1.480 43.835 42.059 0.493 0.000 1.224 674 L HN 0.572 nan 8.230 nan 0.000 0.429 675 D N 2.651 123.208 120.400 0.263 0.000 2.411 675 D HA 0.071 4.710 4.640 -0.001 0.000 0.225 675 D C 1.059 177.385 176.300 0.044 0.000 1.156 675 D CA -0.131 53.971 54.000 0.169 0.000 0.874 675 D CB 1.171 42.093 40.800 0.203 0.000 1.034 675 D HN 0.543 nan 8.370 nan 0.000 0.502 676 T N 1.507 116.075 114.554 0.022 0.000 3.312 676 T HA 0.049 4.398 4.350 -0.001 0.000 0.251 676 T C 1.413 176.172 174.700 0.099 0.000 1.012 676 T CA -0.504 61.546 62.100 -0.083 0.000 0.925 676 T CB -0.751 68.119 68.868 0.004 0.000 1.049 676 T HN 0.654 nan 8.240 nan 0.000 0.583 677 W N 2.060 123.280 121.300 -0.133 0.000 1.561 677 W HA -0.376 4.284 4.660 -0.000 0.000 0.290 677 W C 0.218 176.676 176.519 -0.101 0.000 1.829 677 W CA 2.170 59.422 57.345 -0.155 0.000 2.214 677 W CB -1.475 27.856 29.460 -0.216 0.000 0.970 677 W HN 0.651 nan 8.180 nan 0.000 0.448 678 D N 1.699 122.083 120.400 -0.027 0.000 2.323 678 D HA 0.035 4.675 4.640 -0.001 0.000 0.239 678 D C 0.470 176.693 176.300 -0.127 0.000 1.129 678 D CA 1.045 54.968 54.000 -0.128 0.000 0.865 678 D CB 0.441 41.249 40.800 0.014 0.000 0.913 678 D HN 0.367 nan 8.370 nan 0.000 0.517 679 Q N -0.214 119.495 119.800 -0.153 0.000 2.616 679 Q HA 0.252 4.592 4.340 -0.001 0.000 0.254 679 Q C -2.399 173.457 176.000 -0.240 0.000 0.975 679 Q CA -0.634 55.031 55.803 -0.230 0.000 0.976 679 Q CB 2.058 30.626 28.738 -0.284 0.000 1.594 679 Q HN -0.031 nan 8.270 nan 0.000 0.425 680 V N 4.093 123.861 119.914 -0.244 0.000 2.384 680 V HA 0.538 4.657 4.120 -0.001 0.000 0.287 680 V C -0.832 175.204 176.094 -0.096 0.000 1.020 680 V CA -0.404 61.846 62.300 -0.085 0.000 0.850 680 V CB 1.001 32.834 31.823 0.017 0.000 0.987 680 V HN 0.590 nan 8.190 nan 0.000 0.436 681 F N 3.629 123.735 119.950 0.261 0.000 2.408 681 F HA 0.536 5.063 4.527 -0.001 0.000 0.344 681 F C 0.282 176.275 175.800 0.320 0.000 1.112 681 F CA -0.631 57.565 58.000 0.327 0.000 1.096 681 F CB 1.759 41.108 39.000 0.582 0.000 1.129 681 F HN 0.163 nan 8.300 nan 0.000 0.486 682 V N 3.630 123.790 119.914 0.411 0.000 2.293 682 V HA 0.094 4.214 4.120 -0.001 0.000 0.275 682 V C -0.945 175.319 176.094 0.284 0.000 1.021 682 V CA -0.922 61.571 62.300 0.322 0.000 0.815 682 V CB 0.534 32.471 31.823 0.190 0.000 1.025 682 V HN 0.752 nan 8.190 nan 0.000 0.448 683 W N 5.889 127.284 121.300 0.159 0.000 2.331 683 W HA 0.607 5.266 4.660 -0.000 0.000 0.306 683 W C -0.522 176.038 176.519 0.067 0.000 1.162 683 W CA -0.440 56.927 57.345 0.036 0.000 1.232 683 W CB 1.315 30.840 29.460 0.108 0.000 1.235 683 W HN 0.364 nan 8.180 nan 0.000 0.479 684 V N 7.671 127.306 119.914 -0.465 0.000 2.350 684 V HA 0.471 4.590 4.120 -0.001 0.000 0.276 684 V C 0.945 176.536 176.094 -0.838 0.000 1.028 684 V CA -0.789 61.261 62.300 -0.416 0.000 0.860 684 V CB 0.546 32.203 31.823 -0.277 0.000 0.990 684 V HN 0.734 nan 8.190 nan 0.000 0.453 685 G N 2.850 111.328 108.800 -0.536 0.000 2.491 685 G HA2 0.172 4.131 3.960 -0.001 0.000 0.242 685 G HA3 0.172 4.131 3.960 -0.001 0.000 0.242 685 G C 0.737 175.421 174.900 -0.360 0.000 1.266 685 G CA -0.287 44.508 45.100 -0.508 0.000 0.844 685 G HN 0.811 nan 8.290 nan 0.000 0.571 686 K N 0.129 120.314 120.400 -0.358 0.000 2.127 686 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 686 K C 0.639 177.165 176.600 -0.125 0.000 1.047 686 K CA 1.750 57.906 56.287 -0.219 0.000 0.927 686 K CB 0.174 32.551 32.500 -0.205 0.000 0.716 686 K HN 0.464 nan 8.250 nan 0.000 0.450 687 D N -0.109 120.236 120.400 -0.093 0.000 2.462 687 D HA 0.011 4.650 4.640 -0.001 0.000 0.221 687 D C -0.052 176.238 176.300 -0.016 0.000 1.173 687 D CA 0.045 54.022 54.000 -0.040 0.000 0.831 687 D CB 0.614 41.405 40.800 -0.015 0.000 1.001 687 D HN 0.147 nan 8.370 nan 0.000 0.499 688 S N 0.129 115.811 115.700 -0.030 0.000 2.614 688 S HA 0.223 4.692 4.470 -0.001 0.000 0.265 688 S C 0.391 174.991 174.600 -0.001 0.000 1.303 688 S CA -0.524 57.679 58.200 0.006 0.000 1.000 688 S CB 1.746 64.953 63.200 0.011 0.000 0.935 688 S HN -0.108 nan 8.310 nan 0.000 0.551 689 Q N 0.765 120.579 119.800 0.023 0.000 2.215 689 Q HA 0.323 4.663 4.340 -0.001 0.000 0.256 689 Q C 0.951 176.953 176.000 0.004 0.000 0.972 689 Q CA -0.857 54.953 55.803 0.012 0.000 0.889 689 Q CB 1.104 29.857 28.738 0.026 0.000 1.281 689 Q HN 0.794 nan 8.270 nan 0.000 0.456 690 E N 1.531 121.723 120.200 -0.013 0.000 2.130 690 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 690 E C 1.307 177.887 176.600 -0.033 0.000 0.998 690 E CA 1.534 57.918 56.400 -0.027 0.000 0.806 690 E CB 0.387 30.067 29.700 -0.033 0.000 0.738 690 E HN 0.546 nan 8.360 nan 0.000 0.459 691 E N 0.670 120.854 120.200 -0.027 0.000 2.110 691 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 691 E C 1.986 178.541 176.600 -0.075 0.000 0.988 691 E CA 1.100 57.468 56.400 -0.053 0.000 0.804 691 E CB -0.247 29.437 29.700 -0.027 0.000 0.745 691 E HN 0.366 nan 8.360 nan 0.000 0.458 692 E N 0.703 120.920 120.200 0.029 0.000 2.085 692 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 692 E C 2.013 178.659 176.600 0.075 0.000 0.994 692 E CA 1.270 57.760 56.400 0.149 0.000 0.801 692 E CB -0.086 29.744 29.700 0.216 0.000 0.743 692 E HN 0.176 nan 8.360 nan 0.000 0.453 693 K N 0.475 120.885 120.400 0.018 0.000 2.031 693 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 693 K C 2.131 178.689 176.600 -0.070 0.000 1.049 693 K CA 1.703 57.990 56.287 -0.001 0.000 0.939 693 K CB -0.039 32.451 32.500 -0.015 0.000 0.717 693 K HN -0.022 nan 8.250 nan 0.000 0.438 694 T N 1.916 116.404 114.554 -0.110 0.000 2.607 694 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 694 T C 1.571 176.134 174.700 -0.228 0.000 1.049 694 T CA 1.656 63.672 62.100 -0.141 0.000 1.162 694 T CB -0.315 68.475 68.868 -0.131 0.000 0.863 694 T HN 0.326 nan 8.240 nan 0.000 0.424 695 E N 1.360 121.315 120.200 -0.408 0.000 2.058 695 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 695 E C 2.622 178.897 176.600 -0.541 0.000 0.997 695 E CA 1.322 57.292 56.400 -0.717 0.000 0.801 695 E CB -0.665 28.040 29.700 -1.659 0.000 0.746 695 E HN 0.548 nan 8.360 nan 0.000 0.450 696 A N 1.290 123.924 122.820 -0.310 0.000 1.908 696 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 696 A C 2.418 179.998 177.584 -0.007 0.000 1.181 696 A CA 1.225 53.296 52.037 0.058 0.000 0.627 696 A CB -0.765 18.364 19.000 0.215 0.000 0.818 696 A HN 0.186 nan 8.150 nan 0.000 0.445 697 L N -0.585 120.608 121.223 -0.050 0.000 2.131 697 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 697 L C 2.742 179.566 176.870 -0.076 0.000 1.092 697 L CA 1.671 56.484 54.840 -0.045 0.000 0.759 697 L CB -0.712 41.317 42.059 -0.049 0.000 0.903 697 L HN 0.394 nan 8.230 nan 0.000 0.435 698 T N -1.551 112.931 114.554 -0.120 0.000 2.737 698 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 698 T C 2.132 176.750 174.700 -0.136 0.000 1.038 698 T CA 1.540 63.564 62.100 -0.126 0.000 1.144 698 T CB -0.128 68.646 68.868 -0.156 0.000 0.866 698 T HN 0.235 nan 8.240 nan 0.000 0.434 699 S N 1.465 117.072 115.700 -0.155 0.000 2.368 699 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 699 S C 2.600 176.995 174.600 -0.343 0.000 1.029 699 S CA 0.893 58.941 58.200 -0.252 0.000 0.988 699 S CB -0.586 62.505 63.200 -0.182 0.000 0.838 699 S HN 0.584 nan 8.310 nan 0.000 0.462 700 A N 1.922 124.649 122.820 -0.155 0.000 1.858 700 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 700 A C 2.004 179.575 177.584 -0.021 0.000 1.190 700 A CA 1.879 53.902 52.037 -0.024 0.000 0.617 700 A CB -0.676 18.354 19.000 0.049 0.000 0.827 700 A HN 0.450 nan 8.150 nan 0.000 0.443 701 K N -0.766 119.604 120.400 -0.049 0.000 2.173 701 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 701 K C 2.313 178.884 176.600 -0.049 0.000 1.046 701 K CA 1.806 58.063 56.287 -0.049 0.000 0.929 701 K CB -0.148 32.318 32.500 -0.057 0.000 0.720 701 K HN 0.456 nan 8.250 nan 0.000 0.453 702 R N -0.908 119.542 120.500 -0.083 0.000 2.075 702 R HA -0.051 4.289 4.340 -0.001 0.000 0.226 702 R C 2.115 178.412 176.300 -0.005 0.000 1.114 702 R CA 1.183 57.238 56.100 -0.075 0.000 0.972 702 R CB -0.252 29.970 30.300 -0.131 0.000 0.869 702 R HN 0.314 nan 8.270 nan 0.000 0.437 703 Y N 0.668 120.934 120.300 -0.056 0.000 2.069 703 Y HA -0.330 4.219 4.550 -0.000 0.000 0.278 703 Y C 2.279 178.140 175.900 -0.065 0.000 1.175 703 Y CA 1.294 59.357 58.100 -0.062 0.000 1.134 703 Y CB -0.134 38.270 38.460 -0.093 0.000 0.965 703 Y HN 0.076 nan 8.280 nan 0.000 0.498 704 I N -0.086 120.536 120.570 0.087 0.000 2.202 704 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 704 I C 1.993 178.088 176.117 -0.036 0.000 1.091 704 I CA 1.480 62.758 61.300 -0.037 0.000 1.368 704 I CB -0.451 37.501 38.000 -0.080 0.000 1.058 704 I HN 0.195 nan 8.210 nan 0.000 0.410 705 E N 0.139 120.329 120.200 -0.017 0.000 2.333 705 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 705 E C 1.321 177.923 176.600 0.002 0.000 1.007 705 E CA 1.429 57.819 56.400 -0.017 0.000 0.845 705 E CB -0.049 29.640 29.700 -0.020 0.000 0.766 705 E HN 0.530 nan 8.360 nan 0.000 0.507 706 T N -1.444 113.125 114.554 0.025 0.000 3.287 706 T HA 0.188 4.538 4.350 -0.001 0.000 0.253 706 T C -0.267 174.465 174.700 0.054 0.000 0.975 706 T CA -0.475 61.651 62.100 0.043 0.000 0.912 706 T CB 0.268 69.175 68.868 0.065 0.000 1.071 706 T HN -0.122 nan 8.240 nan 0.000 0.578 716 P HA 0.543 nan 4.420 nan 0.000 0.281 716 P C -0.841 176.380 177.300 -0.132 0.000 1.252 716 P CA -0.459 62.577 63.100 -0.107 0.000 0.778 716 P CB 0.733 32.376 31.700 -0.096 0.000 0.895 717 I N 2.612 123.127 120.570 -0.092 0.000 2.307 717 I HA 0.133 4.302 4.170 -0.001 0.000 0.287 717 I C 0.357 176.443 176.117 -0.051 0.000 1.054 717 I CA -0.063 61.193 61.300 -0.074 0.000 1.218 717 I CB 0.641 38.620 38.000 -0.035 0.000 1.398 717 I HN 0.216 nan 8.210 nan 0.000 0.475 718 T N 5.671 120.176 114.554 -0.082 0.000 2.771 718 T HA 0.349 4.698 4.350 -0.001 0.000 0.291 718 T C 0.094 174.876 174.700 0.136 0.000 0.954 718 T CA -0.447 61.664 62.100 0.019 0.000 1.045 718 T CB 1.469 70.352 68.868 0.025 0.000 0.917 718 T HN 0.116 nan 8.240 nan 0.000 0.484 719 V N 5.103 125.074 119.914 0.096 0.000 2.364 719 V HA 0.474 4.594 4.120 -0.001 0.000 0.272 719 V C 0.264 176.388 176.094 0.049 0.000 1.036 719 V CA -0.670 61.674 62.300 0.074 0.000 0.880 719 V CB 0.868 32.702 31.823 0.019 0.000 0.991 719 V HN 0.794 nan 8.190 nan 0.000 0.460 720 V N 2.895 122.820 119.914 0.018 0.000 2.680 720 V HA 0.723 4.843 4.120 -0.001 0.000 0.309 720 V C -0.510 175.445 176.094 -0.231 0.000 1.052 720 V CA -1.001 61.252 62.300 -0.078 0.000 0.908 720 V CB 2.087 33.819 31.823 -0.151 0.000 1.001 720 V HN 0.697 nan 8.190 nan 0.000 0.431 721 K N 2.791 123.073 120.400 -0.198 0.000 2.182 721 K HA 0.380 4.700 4.320 -0.001 0.000 0.262 721 K C -0.314 176.106 176.600 -0.300 0.000 0.957 721 K CA -0.548 55.565 56.287 -0.291 0.000 0.842 721 K CB 2.156 34.588 32.500 -0.114 0.000 1.099 721 K HN 0.978 nan 8.250 nan 0.000 0.438 722 Q N 0.545 119.907 119.800 -0.731 0.000 2.436 722 Q HA -0.095 4.244 4.340 -0.001 0.000 0.326 722 Q C 0.620 176.560 176.000 -0.100 0.000 1.079 722 Q CA 1.730 57.213 55.803 -0.533 0.000 1.049 722 Q CB -0.139 28.081 28.738 -0.863 0.000 1.047 722 Q HN 0.909 nan 8.270 nan 0.000 0.386 723 G N 3.615 112.487 108.800 0.121 0.000 2.176 723 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 723 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 723 G C -0.014 174.585 174.900 -0.501 0.000 0.979 723 G CA 0.160 45.212 45.100 -0.080 0.000 0.641 723 G HN 0.647 nan 8.290 nan 0.000 0.530 724 F N 1.129 121.152 119.950 0.122 0.000 2.733 724 F HA 0.425 4.951 4.527 -0.000 0.000 0.380 724 F C 0.287 176.106 175.800 0.033 0.000 1.324 724 F CA -0.806 57.229 58.000 0.059 0.000 1.178 724 F CB 0.705 39.702 39.000 -0.005 0.000 1.093 724 F HN -0.014 nan 8.300 nan 0.000 0.512 725 E N 3.295 123.599 120.200 0.174 0.000 2.344 725 E HA 0.189 4.539 4.350 -0.001 0.000 0.270 725 E C -2.172 174.446 176.600 0.030 0.000 1.021 725 E CA -1.662 54.771 56.400 0.056 0.000 0.887 725 E CB 0.088 29.823 29.700 0.059 0.000 0.997 725 E HN 0.023 nan 8.360 nan 0.000 0.429 726 P HA 0.096 nan 4.420 nan 0.000 0.275 726 P C -2.184 175.128 177.300 0.021 0.000 1.228 726 P CA -1.588 61.547 63.100 0.058 0.000 0.786 726 P CB 0.797 32.570 31.700 0.123 0.000 0.927 727 P HA -0.219 nan 4.420 nan 0.000 0.218 727 P C 1.636 178.933 177.300 -0.005 0.000 1.150 727 P CA 2.002 65.085 63.100 -0.029 0.000 0.841 727 P CB -0.361 31.325 31.700 -0.023 0.000 0.784 728 S N -2.664 113.081 115.700 0.075 0.000 2.474 728 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 728 S C 1.689 176.352 174.600 0.105 0.000 0.997 728 S CA 0.563 58.857 58.200 0.157 0.000 0.949 728 S CB -1.300 62.107 63.200 0.344 0.000 0.766 728 S HN 0.144 nan 8.310 nan 0.000 0.517 729 F N 2.026 121.821 119.950 -0.258 0.000 2.315 729 F HA 0.230 4.757 4.527 -0.000 0.000 0.284 729 F C 2.087 177.858 175.800 -0.049 0.000 1.049 729 F CA 0.440 58.176 58.000 -0.440 0.000 1.323 729 F CB -0.308 38.338 39.000 -0.590 0.000 1.113 729 F HN 0.012 nan 8.300 nan 0.000 0.544 730 V N 1.079 120.927 119.914 -0.110 0.000 2.380 730 V HA -0.268 3.851 4.120 -0.001 0.000 0.251 730 V C 2.763 178.814 176.094 -0.072 0.000 1.063 730 V CA 1.969 64.048 62.300 -0.368 0.000 1.055 730 V CB -1.911 29.479 31.823 -0.722 0.000 0.657 730 V HN 0.587 nan 8.190 nan 0.000 0.455 731 G N -1.347 107.379 108.800 -0.123 0.000 2.485 731 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.221 731 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.221 731 G C 1.225 175.988 174.900 -0.229 0.000 1.115 731 G CA 0.539 45.538 45.100 -0.168 0.000 0.751 731 G HN 0.673 nan 8.290 nan 0.000 0.567 732 W N -0.694 120.561 121.300 -0.076 0.000 2.937 732 W HA 0.399 5.059 4.660 -0.000 0.000 0.245 732 W C 0.028 176.317 176.519 -0.383 0.000 1.306 732 W CA -1.024 56.177 57.345 -0.241 0.000 1.470 732 W CB 0.093 29.316 29.460 -0.396 0.000 1.132 732 W HN -0.093 nan 8.180 nan 0.000 0.675 733 F N 0.718 120.707 119.950 0.067 0.000 2.404 733 F HA 0.278 4.804 4.527 -0.001 0.000 0.339 733 F C 0.217 176.073 175.800 0.092 0.000 1.105 733 F CA -1.327 56.730 58.000 0.094 0.000 1.087 733 F CB 0.690 39.821 39.000 0.217 0.000 1.143 733 F HN -0.443 nan 8.300 nan 0.000 0.491 734 L N 3.902 125.235 121.223 0.184 0.000 2.454 734 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 734 L C 0.432 177.373 176.870 0.118 0.000 1.139 734 L CA -0.080 54.825 54.840 0.109 0.000 0.911 734 L CB -0.535 41.551 42.059 0.044 0.000 1.262 734 L HN 0.767 nan 8.230 nan 0.000 0.453 735 G N 4.047 112.934 108.800 0.145 0.000 2.623 735 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.281 735 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.281 735 G C -0.163 174.800 174.900 0.105 0.000 1.087 735 G CA -0.008 45.159 45.100 0.112 0.000 1.244 735 G HN 0.724 nan 8.290 nan 0.000 0.544 736 W N 1.199 122.476 121.300 -0.039 0.000 2.093 736 W HA 0.511 5.171 4.660 -0.001 0.000 0.352 736 W C -0.239 176.200 176.519 -0.133 0.000 1.294 736 W CA 0.893 58.165 57.345 -0.122 0.000 1.290 736 W CB 1.332 30.753 29.460 -0.065 0.000 1.149 736 W HN 0.464 nan 8.180 nan 0.000 0.606 737 D N 1.870 121.945 120.400 -0.541 0.000 2.616 737 D HA 0.084 4.724 4.640 -0.001 0.000 0.238 737 D C 0.486 176.608 176.300 -0.297 0.000 1.354 737 D CA -0.385 53.441 54.000 -0.290 0.000 0.970 737 D CB 1.069 41.709 40.800 -0.267 0.000 1.369 737 D HN 0.195 nan 8.370 nan 0.000 0.585 738 D N 1.838 122.258 120.400 0.033 0.000 2.158 738 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 738 D C 0.104 176.419 176.300 0.024 0.000 0.995 738 D CA 1.075 55.145 54.000 0.116 0.000 0.846 738 D CB 0.284 41.162 40.800 0.130 0.000 0.941 738 D HN 0.521 nan 8.370 nan 0.000 0.456 739 D N -0.558 119.825 120.400 -0.028 0.000 2.706 739 D HA -0.012 4.628 4.640 -0.001 0.000 0.236 739 D C 1.010 177.252 176.300 -0.096 0.000 1.231 739 D CA -0.252 53.731 54.000 -0.029 0.000 0.828 739 D CB -0.311 40.478 40.800 -0.019 0.000 1.015 739 D HN 0.328 nan 8.370 nan 0.000 0.484 740 Y N -0.172 119.887 120.300 -0.401 0.000 2.395 740 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 740 Y C 0.568 176.164 175.900 -0.507 0.000 1.123 740 Y CA 0.737 58.460 58.100 -0.628 0.000 1.227 740 Y CB 0.462 38.217 38.460 -1.176 0.000 1.012 740 Y HN -0.056 nan 8.280 nan 0.000 0.552 741 W N 0.000 121.257 121.300 -0.072 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.288 57.345 -0.095 0.000 1.226 741 W CB 0.000 29.473 29.460 0.022 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535