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 1rtg_1_A DATA FIRST_RESID 458 DATA SEQUENCE TPTLGPVTPE IcKQDIVFDG IAQIRGEIFF FKDRFIWRTV TPRDKPMGPL DATA SEQUENCE LVATFWPELP EKIDAVYEAP QEEKAVFFAG NEYWIYSAST LERGYPKPLT DATA SEQUENCE SLGLPPDVQR VDAAFNWSKN KKTYIFAGDK FWRYNEVKKK MDPGFPKLIA DATA SEQUENCE DAWNAIPDNL DAVVDLQGGG HSYFFKGAYY LKLENQSLKS VKFGSIKSDW DATA SEQUENCE LGc 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 458 T HA 0.000 nan 4.350 nan 0.000 0.228 458 T C 0.000 174.712 174.700 0.019 0.000 1.109 458 T CA 0.000 62.111 62.100 0.018 0.000 1.349 458 T CB 0.000 68.879 68.868 0.018 0.000 0.612 459 P HA 0.425 nan 4.420 nan 0.000 0.264 459 P C -0.117 177.195 177.300 0.021 0.000 1.183 459 P CA 0.437 63.548 63.100 0.020 0.000 0.763 459 P CB 0.734 32.445 31.700 0.018 0.000 0.807 460 T N -0.079 114.489 114.554 0.023 0.000 2.926 460 T HA 0.580 4.933 4.350 0.006 0.000 0.289 460 T C -0.326 174.390 174.700 0.027 0.000 1.054 460 T CA -0.996 61.120 62.100 0.025 0.000 1.015 460 T CB 0.818 69.703 68.868 0.029 0.000 1.167 460 T HN -0.040 nan 8.240 nan 0.000 0.526 461 L N 1.555 122.795 121.223 0.029 0.000 2.399 461 L HA 0.607 4.950 4.340 0.006 0.000 0.266 461 L C 1.478 178.373 176.870 0.041 0.000 1.114 461 L CA 0.010 54.869 54.840 0.032 0.000 0.804 461 L CB 0.353 42.431 42.059 0.032 0.000 1.146 461 L HN 1.133 nan 8.230 nan 0.000 0.451 462 G N 2.038 110.863 108.800 0.042 0.000 2.744 462 G HA2 0.346 4.309 3.960 0.006 0.000 0.257 462 G HA3 0.346 4.309 3.960 0.006 0.000 0.257 462 G C -2.304 172.645 174.900 0.082 0.000 1.244 462 G CA -0.432 44.700 45.100 0.054 0.000 0.916 462 G HN 0.540 nan 8.290 nan 0.000 0.564 463 P HA 0.379 nan 4.420 nan 0.000 0.278 463 P C 0.008 177.424 177.300 0.194 0.000 1.266 463 P CA -0.666 62.526 63.100 0.153 0.000 0.807 463 P CB 1.045 32.867 31.700 0.204 0.000 1.094 464 V N -2.798 117.205 119.914 0.148 0.000 2.863 464 V HA 0.426 4.549 4.120 0.006 0.000 0.307 464 V C 0.024 176.156 176.094 0.064 0.000 1.061 464 V CA -0.506 61.860 62.300 0.109 0.000 1.024 464 V CB 0.479 32.332 31.823 0.049 0.000 1.049 464 V HN 0.463 nan 8.190 nan 0.000 0.471 465 T N 4.895 119.398 114.554 -0.085 0.000 2.867 465 T HA 0.315 4.668 4.350 0.006 0.000 0.297 465 T C -2.134 172.423 174.700 -0.239 0.000 0.989 465 T CA 0.165 61.978 62.100 -0.478 0.000 1.159 465 T CB 0.228 68.841 68.868 -0.426 0.000 0.928 465 T HN 0.787 nan 8.240 nan 0.000 0.538 466 P HA 0.326 nan 4.420 nan 0.000 0.281 466 P C -0.365 176.963 177.300 0.047 0.000 1.249 466 P CA -0.597 62.498 63.100 -0.008 0.000 0.810 466 P CB 0.756 32.506 31.700 0.083 0.000 1.008 467 E N 1.708 121.896 120.200 -0.019 0.000 2.073 467 E HA 0.131 4.485 4.350 0.006 0.000 0.269 467 E C 1.286 177.811 176.600 -0.123 0.000 0.917 467 E CA -0.248 56.135 56.400 -0.027 0.000 0.757 467 E CB 0.620 30.299 29.700 -0.035 0.000 1.111 467 E HN 0.441 nan 8.360 nan 0.000 0.410 468 I N -0.676 119.765 120.570 -0.214 0.000 2.185 468 I HA -0.370 3.804 4.170 0.006 0.000 0.246 468 I C 1.625 177.589 176.117 -0.254 0.000 1.088 468 I CA 1.379 62.453 61.300 -0.377 0.000 1.347 468 I CB -0.416 37.221 38.000 -0.605 0.000 1.041 468 I HN 0.386 nan 8.210 nan 0.000 0.415 469 c N 0.120 118.617 118.600 -0.170 0.000 2.611 469 c HA 0.157 4.730 4.570 0.006 0.000 0.282 469 c C 2.594 176.624 174.090 -0.099 0.000 1.321 469 c CA 0.051 56.303 56.329 -0.128 0.000 1.747 469 c CB -0.432 42.020 42.510 -0.098 0.000 2.124 469 c HN 0.433 nan 8.230 nan 0.000 0.531 470 K N 1.632 121.979 120.400 -0.088 0.000 2.103 470 K HA -0.039 4.285 4.320 0.006 0.000 0.204 470 K C 1.042 177.598 176.600 -0.075 0.000 1.052 470 K CA 0.909 57.156 56.287 -0.067 0.000 0.945 470 K CB -0.111 32.358 32.500 -0.052 0.000 0.722 470 K HN 0.727 nan 8.250 nan 0.000 0.443 471 Q N 0.349 120.090 119.800 -0.098 0.000 2.359 471 Q HA 0.331 4.675 4.340 0.006 0.000 0.275 471 Q C -1.213 174.701 176.000 -0.144 0.000 1.082 471 Q CA -0.989 54.753 55.803 -0.103 0.000 0.849 471 Q CB 1.364 30.049 28.738 -0.089 0.000 1.377 471 Q HN -0.101 nan 8.270 nan 0.000 0.452 472 D N 2.080 122.400 120.400 -0.133 0.000 2.336 472 D HA 0.353 4.997 4.640 0.006 0.000 0.249 472 D C -0.386 175.783 176.300 -0.219 0.000 1.213 472 D CA 0.165 54.067 54.000 -0.163 0.000 0.870 472 D CB 0.669 41.400 40.800 -0.116 0.000 1.076 472 D HN 0.388 nan 8.370 nan 0.000 0.483 473 I N 1.421 121.779 120.570 -0.352 0.000 2.433 473 I HA 0.221 4.394 4.170 0.006 0.000 0.292 473 I C -0.224 175.525 176.117 -0.614 0.000 1.001 473 I CA -1.145 59.849 61.300 -0.510 0.000 1.119 473 I CB 2.251 39.781 38.000 -0.784 0.000 1.289 473 I HN -0.075 nan 8.210 nan 0.000 0.438 474 V N 6.635 126.305 119.914 -0.405 0.000 2.328 474 V HA 0.329 4.452 4.120 0.006 0.000 0.278 474 V C -0.118 175.846 176.094 -0.217 0.000 1.021 474 V CA -0.452 61.697 62.300 -0.252 0.000 0.838 474 V CB 0.729 32.500 31.823 -0.086 0.000 0.999 474 V HN 0.355 nan 8.190 nan 0.000 0.447 475 F N 2.601 122.578 119.950 0.045 0.000 2.410 475 F HA 0.261 4.791 4.527 0.006 0.000 0.334 475 F C 1.543 177.410 175.800 0.112 0.000 1.134 475 F CA -0.314 57.753 58.000 0.112 0.000 1.227 475 F CB 0.501 39.587 39.000 0.142 0.000 1.194 475 F HN 0.477 nan 8.300 nan 0.000 0.571 476 D N 0.546 121.174 120.400 0.380 0.000 2.249 476 D HA 0.161 4.804 4.640 0.006 0.000 0.205 476 D C 0.828 177.235 176.300 0.179 0.000 0.962 476 D CA 0.889 55.034 54.000 0.242 0.000 0.860 476 D CB 0.262 41.206 40.800 0.241 0.000 0.955 476 D HN 0.593 nan 8.370 nan 0.000 0.505 477 G N -0.260 108.674 108.800 0.222 0.000 2.667 477 G HA2 0.564 4.528 3.960 0.006 0.000 0.294 477 G HA3 0.564 4.528 3.960 0.006 0.000 0.294 477 G C -1.599 173.365 174.900 0.108 0.000 1.467 477 G CA -0.663 44.482 45.100 0.075 0.000 0.852 477 G HN -0.004 nan 8.290 nan 0.000 0.521 478 I N 0.359 120.873 120.570 -0.093 0.000 2.656 478 I HA 0.749 4.922 4.170 0.006 0.000 0.292 478 I C -0.090 175.911 176.117 -0.193 0.000 1.144 478 I CA -0.881 60.248 61.300 -0.285 0.000 1.038 478 I CB 2.267 39.817 38.000 -0.751 0.000 1.244 478 I HN 0.940 nan 8.210 nan 0.000 0.420 479 A N 4.630 127.381 122.820 -0.115 0.000 2.605 479 A HA 0.534 4.857 4.320 0.006 0.000 0.294 479 A C -1.540 176.072 177.584 0.047 0.000 1.062 479 A CA -0.578 51.444 52.037 -0.025 0.000 0.682 479 A CB 1.995 20.973 19.000 -0.037 0.000 1.278 479 A HN 0.682 nan 8.150 nan 0.000 0.410 480 Q N 1.213 121.058 119.800 0.075 0.000 2.360 480 Q HA 0.649 4.992 4.340 0.006 0.000 0.254 480 Q C -1.583 174.481 176.000 0.107 0.000 0.975 480 Q CA -0.174 55.705 55.803 0.127 0.000 0.912 480 Q CB 0.390 29.205 28.738 0.128 0.000 1.212 480 Q HN 0.582 nan 8.270 nan 0.000 0.452 481 I N 4.687 125.343 120.570 0.143 0.000 2.354 481 I HA 0.322 4.495 4.170 0.006 0.000 0.286 481 I C -0.170 176.022 176.117 0.126 0.000 1.007 481 I CA -0.642 60.677 61.300 0.032 0.000 1.167 481 I CB 1.149 39.016 38.000 -0.222 0.000 1.320 481 I HN 0.748 nan 8.210 nan 0.000 0.458 482 R N 4.858 125.413 120.500 0.092 0.000 3.188 482 R HA -0.238 4.105 4.340 0.006 0.000 0.247 482 R C 1.041 177.411 176.300 0.118 0.000 0.918 482 R CA 0.660 56.820 56.100 0.099 0.000 0.629 482 R CB -1.619 28.737 30.300 0.094 0.000 1.087 482 R HN 1.181 nan 8.270 nan 0.000 0.462 483 G N -1.075 107.793 108.800 0.112 0.000 2.454 483 G HA2 -0.347 3.616 3.960 0.006 0.000 0.225 483 G HA3 -0.347 3.616 3.960 0.006 0.000 0.225 483 G C 0.027 174.989 174.900 0.103 0.000 1.138 483 G CA 0.338 45.496 45.100 0.098 0.000 0.667 483 G HN 0.484 nan 8.290 nan 0.000 0.512 484 E N 0.539 120.831 120.200 0.153 0.000 2.313 484 E HA 0.612 4.966 4.350 0.006 0.000 0.272 484 E C -0.120 176.581 176.600 0.168 0.000 1.038 484 E CA -0.586 55.878 56.400 0.106 0.000 0.863 484 E CB 1.656 31.366 29.700 0.016 0.000 1.060 484 E HN 0.402 nan 8.360 nan 0.000 0.402 485 I N 2.707 123.277 120.570 -0.000 0.000 2.315 485 I HA 0.220 4.393 4.170 0.006 0.000 0.291 485 I C -0.715 175.275 176.117 -0.212 0.000 1.006 485 I CA -0.409 60.864 61.300 -0.045 0.000 1.265 485 I CB 0.337 38.282 38.000 -0.092 0.000 1.387 485 I HN 0.293 nan 8.210 nan 0.000 0.475 486 F N 5.921 125.694 119.950 -0.295 0.000 2.443 486 F HA 0.503 5.034 4.527 0.006 0.000 0.335 486 F C -0.341 175.154 175.800 -0.508 0.000 1.104 486 F CA -0.579 57.232 58.000 -0.316 0.000 1.013 486 F CB 1.206 40.062 39.000 -0.239 0.000 1.136 486 F HN 0.161 nan 8.300 nan 0.000 0.470 487 F N 3.519 123.370 119.950 -0.165 0.000 2.426 487 F HA 0.509 5.038 4.527 0.003 0.000 0.348 487 F C -0.728 175.038 175.800 -0.057 0.000 1.124 487 F CA -0.848 56.949 58.000 -0.339 0.000 1.008 487 F CB 0.865 39.308 39.000 -0.928 0.000 1.139 487 F HN 0.156 nan 8.300 nan 0.000 0.452 488 F N 2.537 122.651 119.950 0.272 0.000 2.443 488 F HA 0.631 5.161 4.527 0.005 0.000 0.335 488 F C -0.072 176.074 175.800 0.577 0.000 1.104 488 F CA -1.041 57.204 58.000 0.408 0.000 1.013 488 F CB 1.798 40.955 39.000 0.261 0.000 1.136 488 F HN 0.153 nan 8.300 nan 0.000 0.470 489 K N 3.234 124.098 120.400 0.773 0.000 2.731 489 K HA 0.334 4.658 4.320 0.006 0.000 0.257 489 K C -0.613 176.297 176.600 0.518 0.000 1.032 489 K CA -0.343 56.353 56.287 0.682 0.000 0.983 489 K CB 0.347 33.369 32.500 0.869 0.000 1.248 489 K HN 0.621 nan 8.250 nan 0.000 0.484 490 D N 1.282 121.870 120.400 0.314 0.000 3.798 490 D HA -0.291 4.353 4.640 0.006 0.000 0.150 490 D C 0.532 176.814 176.300 -0.030 0.000 0.953 490 D CA 1.841 55.916 54.000 0.125 0.000 1.089 490 D CB -0.352 40.527 40.800 0.133 0.000 0.535 490 D HN 0.747 nan 8.370 nan 0.000 0.563 491 R N 1.291 121.554 120.500 -0.396 0.000 2.320 491 R HA 0.223 4.566 4.340 0.006 0.000 0.211 491 R C 0.448 176.411 176.300 -0.562 0.000 0.931 491 R CA 0.163 55.977 56.100 -0.477 0.000 1.071 491 R CB -0.206 29.752 30.300 -0.570 0.000 1.025 491 R HN 0.153 nan 8.270 nan 0.000 0.495 492 F N 1.002 120.977 119.950 0.043 0.000 2.450 492 F HA 0.590 5.120 4.527 0.005 0.000 0.328 492 F C 0.321 176.034 175.800 -0.144 0.000 1.068 492 F CA -1.528 56.379 58.000 -0.156 0.000 1.007 492 F CB 1.060 39.846 39.000 -0.356 0.000 1.251 492 F HN -0.180 nan 8.300 nan 0.000 0.492 493 I N 0.238 120.682 120.570 -0.211 0.000 2.913 493 I HA 0.411 4.585 4.170 0.006 0.000 0.302 493 I C -2.149 173.748 176.117 -0.367 0.000 1.246 493 I CA -0.666 60.532 61.300 -0.170 0.000 1.010 493 I CB 2.299 40.256 38.000 -0.071 0.000 1.259 493 I HN 0.564 nan 8.210 nan 0.000 0.434 494 W N 5.424 126.709 121.300 -0.025 0.000 3.022 494 W HA 0.517 5.180 4.660 0.005 0.000 0.335 494 W C -1.151 175.280 176.519 -0.146 0.000 1.133 494 W CA -0.681 56.641 57.345 -0.038 0.000 1.219 494 W CB 2.493 31.938 29.460 -0.025 0.000 1.409 494 W HN 0.465 nan 8.180 nan 0.000 0.507 495 R N 0.728 121.194 120.500 -0.056 0.000 2.628 495 R HA 0.745 5.089 4.340 0.006 0.000 0.288 495 R C -0.679 175.543 176.300 -0.130 0.000 0.980 495 R CA -0.748 55.142 56.100 -0.350 0.000 0.891 495 R CB 2.296 32.075 30.300 -0.869 0.000 1.188 495 R HN 0.179 nan 8.270 nan 0.000 0.450 496 T N 0.705 115.206 114.554 -0.088 0.000 2.893 496 T HA 0.289 4.643 4.350 0.006 0.000 0.293 496 T C -1.208 173.461 174.700 -0.052 0.000 1.027 496 T CA -0.737 61.353 62.100 -0.017 0.000 0.988 496 T CB 1.788 70.706 68.868 0.083 0.000 1.043 496 T HN 0.382 nan 8.240 nan 0.000 0.461 497 V N 6.287 126.177 119.914 -0.040 0.000 2.299 497 V HA 0.296 4.420 4.120 0.006 0.000 0.255 497 V C 0.382 176.465 176.094 -0.019 0.000 1.100 497 V CA 0.524 62.807 62.300 -0.028 0.000 0.938 497 V CB -0.510 31.302 31.823 -0.019 0.000 1.139 497 V HN 1.252 nan 8.190 nan 0.000 0.490 498 T N 5.839 120.386 114.554 -0.011 0.000 3.996 498 T HA -0.149 4.205 4.350 0.006 0.000 0.348 498 T C -1.685 172.970 174.700 -0.074 0.000 0.757 498 T CA 1.218 63.308 62.100 -0.018 0.000 1.898 498 T CB -1.476 67.397 68.868 0.008 0.000 1.861 498 T HN 0.783 nan 8.240 nan 0.000 0.821 499 P HA 0.549 nan 4.420 nan 0.000 0.340 499 P C 0.075 177.184 177.300 -0.318 0.000 1.077 499 P CA -0.445 62.550 63.100 -0.174 0.000 0.722 499 P CB 1.254 32.891 31.700 -0.105 0.000 1.582 500 R N -0.757 119.581 120.500 -0.270 0.000 2.549 500 R HA 0.264 4.608 4.340 0.006 0.000 0.399 500 R C -1.014 175.188 176.300 -0.163 0.000 0.964 500 R CA -0.088 55.814 56.100 -0.330 0.000 1.173 500 R CB 0.525 30.621 30.300 -0.341 0.000 1.535 500 R HN 0.281 nan 8.270 nan 0.000 0.551 501 D N 1.510 121.845 120.400 -0.108 0.000 2.342 501 D HA 0.164 4.808 4.640 0.006 0.000 0.243 501 D C -0.650 175.622 176.300 -0.048 0.000 1.019 501 D CA -0.647 53.311 54.000 -0.070 0.000 0.864 501 D CB 1.702 42.465 40.800 -0.060 0.000 1.315 501 D HN -0.123 nan 8.370 nan 0.000 0.468 502 K N 1.810 122.180 120.400 -0.050 0.000 2.365 502 K HA -0.132 4.191 4.320 0.006 0.000 0.242 502 K C -2.430 174.158 176.600 -0.020 0.000 1.078 502 K CA 0.130 56.390 56.287 -0.045 0.000 1.143 502 K CB -0.572 31.909 32.500 -0.031 0.000 0.735 502 K HN 0.231 nan 8.250 nan 0.000 0.494 503 P HA 0.155 nan 4.420 nan 0.000 0.279 503 P C -0.089 177.279 177.300 0.112 0.000 1.239 503 P CA -0.506 62.625 63.100 0.052 0.000 0.789 503 P CB 0.562 32.283 31.700 0.035 0.000 0.933 504 M N 2.464 122.114 119.600 0.083 0.000 2.180 504 M HA 0.585 5.068 4.480 0.006 0.000 0.358 504 M C 0.642 176.996 176.300 0.089 0.000 1.233 504 M CA 0.928 56.268 55.300 0.066 0.000 1.114 504 M CB 0.101 32.706 32.600 0.008 0.000 1.594 504 M HN 0.642 nan 8.290 nan 0.000 0.467 505 G N 4.018 112.863 108.800 0.075 0.000 2.327 505 G HA2 0.382 4.346 3.960 0.006 0.000 0.291 505 G HA3 0.382 4.346 3.960 0.006 0.000 0.291 505 G C -3.244 171.595 174.900 -0.101 0.000 1.290 505 G CA -1.003 44.013 45.100 -0.140 0.000 0.857 505 G HN 0.529 nan 8.290 nan 0.000 0.520 506 P HA 0.656 nan 4.420 nan 0.000 0.282 506 P C -0.428 176.648 177.300 -0.374 0.000 1.249 506 P CA -0.363 62.234 63.100 -0.839 0.000 0.806 506 P CB 1.721 32.863 31.700 -0.929 0.000 0.984 507 L N 0.899 121.935 121.223 -0.313 0.000 2.267 507 L HA 0.568 4.911 4.340 0.006 0.000 0.264 507 L C 0.315 177.149 176.870 -0.060 0.000 1.021 507 L CA -1.434 53.334 54.840 -0.120 0.000 0.861 507 L CB 0.837 42.887 42.059 -0.015 0.000 1.443 507 L HN 0.186 nan 8.230 nan 0.000 0.475 508 L N 0.103 121.292 121.223 -0.057 0.000 2.325 508 L HA 0.307 4.651 4.340 0.006 0.000 0.278 508 L C 0.941 177.806 176.870 -0.008 0.000 1.023 508 L CA -0.629 54.175 54.840 -0.061 0.000 0.811 508 L CB 2.124 44.122 42.059 -0.103 0.000 1.249 508 L HN 0.342 nan 8.230 nan 0.000 0.431 509 V N 1.960 121.899 119.914 0.041 0.000 2.594 509 V HA -0.261 3.862 4.120 0.006 0.000 0.253 509 V C 2.278 178.423 176.094 0.086 0.000 1.069 509 V CA 2.076 64.501 62.300 0.208 0.000 1.082 509 V CB -0.558 31.392 31.823 0.212 0.000 0.680 509 V HN 0.989 nan 8.190 nan 0.000 0.469 510 A N -0.384 122.404 122.820 -0.053 0.000 2.067 510 A HA -0.168 4.156 4.320 0.006 0.000 0.219 510 A C 2.343 179.801 177.584 -0.210 0.000 1.158 510 A CA 2.018 53.987 52.037 -0.113 0.000 0.661 510 A CB -0.689 18.243 19.000 -0.113 0.000 0.801 510 A HN 0.497 nan 8.150 nan 0.000 0.452 511 T N -0.785 113.578 114.554 -0.319 0.000 2.867 511 T HA -0.039 4.314 4.350 0.006 0.000 0.268 511 T C 1.217 175.467 174.700 -0.750 0.000 1.057 511 T CA 1.603 63.366 62.100 -0.561 0.000 1.136 511 T CB -0.330 68.064 68.868 -0.789 0.000 0.874 511 T HN 0.540 nan 8.240 nan 0.000 0.466 512 F N -1.432 118.189 119.950 -0.548 0.000 2.453 512 F HA 0.314 4.846 4.527 0.007 0.000 0.284 512 F C 0.532 175.606 175.800 -1.211 0.000 1.065 512 F CA -0.536 56.845 58.000 -1.032 0.000 1.411 512 F CB 0.479 38.396 39.000 -1.805 0.000 1.131 512 F HN 0.117 nan 8.300 nan 0.000 0.582 513 W N 2.799 124.004 121.300 -0.157 0.000 2.492 513 W HA 0.311 4.973 4.660 0.004 0.000 0.287 513 W C -2.150 174.216 176.519 -0.255 0.000 1.008 513 W CA -1.821 55.268 57.345 -0.426 0.000 1.557 513 W CB 0.115 29.022 29.460 -0.921 0.000 1.419 513 W HN -0.149 nan 8.180 nan 0.000 0.408 514 P HA -0.139 nan 4.420 nan 0.000 0.226 514 P C 0.743 178.047 177.300 0.007 0.000 1.153 514 P CA 1.520 64.610 63.100 -0.018 0.000 0.777 514 P CB 0.578 32.266 31.700 -0.020 0.000 0.794 515 E N -0.641 119.605 120.200 0.078 0.000 2.230 515 E HA 0.031 4.384 4.350 0.006 0.000 0.192 515 E C 0.630 177.147 176.600 -0.139 0.000 0.987 515 E CA 0.030 56.466 56.400 0.059 0.000 0.841 515 E CB -0.664 29.153 29.700 0.195 0.000 0.783 515 E HN 0.112 nan 8.360 nan 0.000 0.481 516 L N 2.807 123.816 121.223 -0.356 0.000 2.514 516 L HA 0.046 4.390 4.340 0.006 0.000 0.280 516 L C -1.629 174.995 176.870 -0.409 0.000 1.223 516 L CA -1.159 53.260 54.840 -0.703 0.000 0.864 516 L CB -0.520 41.119 42.059 -0.700 0.000 1.118 516 L HN 0.067 nan 8.230 nan 0.000 0.494 517 P HA 0.049 nan 4.420 nan 0.000 0.275 517 P C -0.104 177.113 177.300 -0.140 0.000 1.270 517 P CA -0.357 62.645 63.100 -0.163 0.000 0.791 517 P CB 0.551 32.209 31.700 -0.072 0.000 1.089 518 E N -0.503 119.652 120.200 -0.074 0.000 2.485 518 E HA -0.007 4.347 4.350 0.006 0.000 0.194 518 E C 0.538 177.112 176.600 -0.042 0.000 1.098 518 E CA 0.736 57.093 56.400 -0.072 0.000 0.878 518 E CB -0.173 29.492 29.700 -0.059 0.000 0.939 518 E HN 0.393 nan 8.360 nan 0.000 0.503 519 K N 0.807 121.191 120.400 -0.026 0.000 2.592 519 K HA 0.201 4.524 4.320 0.006 0.000 0.259 519 K C -1.122 175.491 176.600 0.022 0.000 0.937 519 K CA -0.425 55.879 56.287 0.029 0.000 0.874 519 K CB 1.018 33.553 32.500 0.058 0.000 1.339 519 K HN 0.035 nan 8.250 nan 0.000 0.425 520 I N -0.097 120.498 120.570 0.041 0.000 2.822 520 I HA 0.516 4.689 4.170 0.006 0.000 0.312 520 I C -0.158 176.015 176.117 0.093 0.000 1.011 520 I CA -0.635 60.688 61.300 0.039 0.000 1.105 520 I CB 1.759 39.735 38.000 -0.040 0.000 1.291 520 I HN 0.508 nan 8.210 nan 0.000 0.474 521 D N 2.063 122.544 120.400 0.135 0.000 2.431 521 D HA 0.400 5.043 4.640 0.006 0.000 0.227 521 D C 0.344 176.711 176.300 0.111 0.000 1.030 521 D CA 0.618 54.697 54.000 0.132 0.000 0.897 521 D CB 1.235 42.128 40.800 0.155 0.000 1.058 521 D HN 0.719 nan 8.370 nan 0.000 0.500 522 A N -0.020 122.892 122.820 0.154 0.000 2.601 522 A HA 0.618 4.941 4.320 0.006 0.000 0.291 522 A C -1.816 175.839 177.584 0.119 0.000 1.075 522 A CA -0.579 51.531 52.037 0.122 0.000 0.671 522 A CB 1.944 21.001 19.000 0.096 0.000 1.277 522 A HN -0.027 nan 8.150 nan 0.000 0.417 523 V N 1.320 121.219 119.914 -0.025 0.000 2.924 523 V HA 0.799 4.922 4.120 0.006 0.000 0.300 523 V C -1.925 174.106 176.094 -0.104 0.000 1.227 523 V CA -0.298 61.810 62.300 -0.319 0.000 0.954 523 V CB 1.950 33.227 31.823 -0.910 0.000 1.055 523 V HN 2.040 nan 8.190 nan 0.000 0.429 524 Y N 2.593 122.718 120.300 -0.291 0.000 2.705 524 Y HA 0.832 5.384 4.550 0.005 0.000 0.332 524 Y C -1.071 174.707 175.900 -0.203 0.000 1.221 524 Y CA -0.927 57.089 58.100 -0.141 0.000 1.059 524 Y CB 1.619 40.101 38.460 0.036 0.000 1.298 524 Y HN 0.754 nan 8.280 nan 0.000 0.459 525 E N 1.874 122.035 120.200 -0.065 0.000 2.199 525 E HA 0.716 5.069 4.350 0.006 0.000 0.265 525 E C -1.280 175.343 176.600 0.039 0.000 0.882 525 E CA -1.172 55.120 56.400 -0.180 0.000 0.759 525 E CB 1.676 31.331 29.700 -0.076 0.000 1.148 525 E HN 1.022 nan 8.360 nan 0.000 0.412 526 A N 5.695 128.468 122.820 -0.078 0.000 2.451 526 A HA 0.290 4.614 4.320 0.006 0.000 0.266 526 A C -1.952 175.693 177.584 0.102 0.000 1.119 526 A CA -1.171 50.945 52.037 0.132 0.000 0.786 526 A CB 0.291 19.334 19.000 0.072 0.000 1.061 526 A HN 0.666 nan 8.150 nan 0.000 0.503 527 P HA -0.164 nan 4.420 nan 0.000 0.216 527 P C 1.527 178.874 177.300 0.079 0.000 1.153 527 P CA 0.936 64.097 63.100 0.101 0.000 0.844 527 P CB 0.122 31.887 31.700 0.109 0.000 0.787 528 Q N -0.363 119.487 119.800 0.083 0.000 2.118 528 Q HA -0.240 4.103 4.340 0.006 0.000 0.211 528 Q C 1.324 177.357 176.000 0.055 0.000 0.998 528 Q CA 1.625 57.468 55.803 0.066 0.000 0.872 528 Q CB -0.250 28.531 28.738 0.072 0.000 0.925 528 Q HN 0.395 nan 8.270 nan 0.000 0.414 529 E N -0.882 119.349 120.200 0.052 0.000 2.876 529 E HA 0.062 4.415 4.350 0.006 0.000 0.208 529 E C -1.181 175.441 176.600 0.037 0.000 0.981 529 E CA -0.074 56.352 56.400 0.043 0.000 1.174 529 E CB 0.640 30.364 29.700 0.040 0.000 1.047 529 E HN 0.181 nan 8.360 nan 0.000 0.477 530 E N 1.342 121.564 120.200 0.037 0.000 2.222 530 E HA -0.232 4.122 4.350 0.006 0.000 0.189 530 E C -0.831 175.776 176.600 0.011 0.000 1.415 530 E CA 0.727 57.145 56.400 0.029 0.000 0.689 530 E CB -0.662 29.064 29.700 0.043 0.000 1.107 530 E HN 0.186 nan 8.360 nan 0.000 0.350 531 K N 0.059 120.443 120.400 -0.027 0.000 2.203 531 K HA 0.697 5.020 4.320 0.006 0.000 0.251 531 K C -0.315 176.181 176.600 -0.172 0.000 0.944 531 K CA -0.459 55.793 56.287 -0.058 0.000 0.829 531 K CB 1.762 34.221 32.500 -0.069 0.000 1.125 531 K HN 0.178 nan 8.250 nan 0.000 0.430 532 A N 1.926 124.643 122.820 -0.171 0.000 2.292 532 A HA 0.483 4.806 4.320 0.006 0.000 0.319 532 A C -0.662 176.616 177.584 -0.510 0.000 1.206 532 A CA -0.623 51.166 52.037 -0.413 0.000 0.835 532 A CB 0.649 19.433 19.000 -0.361 0.000 1.164 532 A HN 0.399 nan 8.150 nan 0.000 0.505 533 V N 3.088 122.484 119.914 -0.862 0.000 2.357 533 V HA 0.437 4.560 4.120 0.006 0.000 0.284 533 V C -1.009 174.603 176.094 -0.804 0.000 1.018 533 V CA -0.172 61.678 62.300 -0.751 0.000 0.841 533 V CB 0.461 31.703 31.823 -0.968 0.000 0.991 533 V HN 0.704 nan 8.190 nan 0.000 0.437 534 F N 4.403 124.135 119.950 -0.365 0.000 2.458 534 F HA 0.681 5.211 4.527 0.006 0.000 0.336 534 F C -0.215 175.486 175.800 -0.165 0.000 1.114 534 F CA -0.571 57.268 58.000 -0.268 0.000 0.987 534 F CB 1.546 40.379 39.000 -0.278 0.000 1.130 534 F HN 0.298 nan 8.300 nan 0.000 0.458 535 F N 2.226 122.344 119.950 0.279 0.000 2.443 535 F HA 0.733 5.263 4.527 0.005 0.000 0.335 535 F C 0.002 175.976 175.800 0.289 0.000 1.104 535 F CA -0.832 57.347 58.000 0.299 0.000 1.013 535 F CB 1.851 40.945 39.000 0.158 0.000 1.136 535 F HN 0.487 nan 8.300 nan 0.000 0.470 536 A N 2.769 125.916 122.820 0.545 0.000 2.550 536 A HA 0.631 4.954 4.320 0.006 0.000 0.282 536 A C 0.104 177.907 177.584 0.365 0.000 1.071 536 A CA -0.097 52.182 52.037 0.403 0.000 0.838 536 A CB 0.349 19.550 19.000 0.336 0.000 1.361 536 A HN 1.523 nan 8.150 nan 0.000 0.408 537 G N 2.571 111.520 108.800 0.248 0.000 2.531 537 G HA2 -0.285 3.678 3.960 0.006 0.000 0.274 537 G HA3 -0.285 3.678 3.960 0.006 0.000 0.274 537 G C 0.424 175.430 174.900 0.177 0.000 1.159 537 G CA 0.386 45.597 45.100 0.185 0.000 0.969 537 G HN 1.855 nan 8.290 nan 0.000 0.554 538 N N 2.062 120.844 118.700 0.136 0.000 2.376 538 N HA 0.226 4.969 4.740 0.006 0.000 0.249 538 N C -0.020 175.551 175.510 0.101 0.000 1.140 538 N CA 0.659 53.772 53.050 0.106 0.000 0.870 538 N CB 0.617 39.139 38.487 0.059 0.000 1.124 538 N HN 0.838 nan 8.380 nan 0.000 0.505 539 E N 0.295 120.580 120.200 0.142 0.000 2.429 539 E HA 0.361 4.715 4.350 0.006 0.000 0.276 539 E C -1.574 175.104 176.600 0.130 0.000 0.953 539 E CA -0.991 55.411 56.400 0.004 0.000 0.787 539 E CB 1.804 31.307 29.700 -0.329 0.000 1.307 539 E HN 0.295 nan 8.360 nan 0.000 0.458 540 Y N -1.627 118.502 120.300 -0.285 0.000 2.534 540 Y HA 0.626 5.179 4.550 0.006 0.000 0.345 540 Y C -1.577 174.194 175.900 -0.215 0.000 1.031 540 Y CA -1.299 56.688 58.100 -0.189 0.000 1.022 540 Y CB 1.193 39.380 38.460 -0.454 0.000 1.292 540 Y HN 0.496 nan 8.280 nan 0.000 0.459 541 W N 3.955 125.155 121.300 -0.166 0.000 2.689 541 W HA 0.748 5.412 4.660 0.006 0.000 0.340 541 W C -1.233 175.067 176.519 -0.364 0.000 1.060 541 W CA -1.103 56.102 57.345 -0.233 0.000 1.218 541 W CB 2.599 32.010 29.460 -0.081 0.000 1.410 541 W HN 0.476 nan 8.180 nan 0.000 0.528 542 I N 2.289 122.521 120.570 -0.564 0.000 2.499 542 I HA 0.295 4.468 4.170 0.006 0.000 0.288 542 I C -1.268 174.603 176.117 -0.410 0.000 1.048 542 I CA -0.892 60.074 61.300 -0.557 0.000 1.062 542 I CB 1.844 39.277 38.000 -0.944 0.000 1.238 542 I HN 0.238 nan 8.210 nan 0.000 0.426 543 Y N 3.278 123.510 120.300 -0.113 0.000 2.468 543 Y HA 0.273 4.827 4.550 0.006 0.000 0.342 543 Y C 1.067 176.982 175.900 0.025 0.000 1.021 543 Y CA -0.101 58.017 58.100 0.029 0.000 1.079 543 Y CB 2.278 40.862 38.460 0.207 0.000 1.226 543 Y HN 0.553 nan 8.280 nan 0.000 0.460 544 S N 1.323 117.161 115.700 0.230 0.000 2.315 544 S HA 0.088 4.562 4.470 0.006 0.000 0.211 544 S C 1.293 176.015 174.600 0.204 0.000 1.029 544 S CA 1.425 59.717 58.200 0.153 0.000 0.956 544 S CB -0.198 63.070 63.200 0.113 0.000 0.918 544 S HN 0.834 nan 8.310 nan 0.000 0.470 545 A N -0.352 122.616 122.820 0.246 0.000 1.949 545 A HA 0.582 4.905 4.320 0.006 0.000 0.200 545 A C 1.597 179.358 177.584 0.294 0.000 2.254 545 A CA 0.543 52.715 52.037 0.225 0.000 1.206 545 A CB -0.307 18.771 19.000 0.131 0.000 1.110 545 A HN 0.456 nan 8.150 nan 0.000 0.628 546 S N 0.573 116.392 115.700 0.198 0.000 2.730 546 S HA 0.219 4.693 4.470 0.006 0.000 0.244 546 S C -0.408 174.404 174.600 0.354 0.000 1.022 546 S CA -0.058 58.213 58.200 0.119 0.000 1.014 546 S CB 0.476 63.628 63.200 -0.079 0.000 0.963 546 S HN 0.473 nan 8.310 nan 0.000 0.540 547 T N 3.114 117.899 114.554 0.385 0.000 2.762 547 T HA 0.379 4.732 4.350 0.006 0.000 0.303 547 T C -0.342 174.480 174.700 0.204 0.000 0.977 547 T CA -0.398 61.860 62.100 0.263 0.000 0.961 547 T CB 0.798 69.754 68.868 0.146 0.000 0.944 547 T HN 0.088 nan 8.240 nan 0.000 0.481 548 L N 4.254 125.487 121.223 0.017 0.000 2.455 548 L HA 0.192 4.536 4.340 0.006 0.000 0.272 548 L C 0.671 177.448 176.870 -0.155 0.000 1.174 548 L CA 0.267 54.867 54.840 -0.400 0.000 0.869 548 L CB 0.167 42.024 42.059 -0.336 0.000 1.130 548 L HN 0.524 nan 8.230 nan 0.000 0.474 549 E N 4.327 124.419 120.200 -0.179 0.000 2.392 549 E HA 0.067 4.421 4.350 0.006 0.000 0.259 549 E C -0.210 176.462 176.600 0.119 0.000 1.108 549 E CA -0.550 55.846 56.400 -0.006 0.000 0.916 549 E CB 0.546 30.220 29.700 -0.045 0.000 0.989 549 E HN 0.455 nan 8.360 nan 0.000 0.432 550 R N 0.286 120.846 120.500 0.099 0.000 2.401 550 R HA 0.125 4.468 4.340 0.006 0.000 0.299 550 R C 0.601 176.886 176.300 -0.025 0.000 1.064 550 R CA 1.113 57.234 56.100 0.036 0.000 1.000 550 R CB -0.051 30.255 30.300 0.010 0.000 0.973 550 R HN 0.807 nan 8.270 nan 0.000 0.438 551 G N 3.033 111.758 108.800 -0.126 0.000 2.157 551 G HA2 -0.268 3.696 3.960 0.006 0.000 0.239 551 G HA3 -0.268 3.696 3.960 0.006 0.000 0.239 551 G C -0.791 173.760 174.900 -0.582 0.000 0.982 551 G CA 0.008 44.913 45.100 -0.326 0.000 0.650 551 G HN 0.599 nan 8.290 nan 0.000 0.527 552 Y N 1.176 121.306 120.300 -0.284 0.000 2.487 552 Y HA 0.606 5.160 4.550 0.007 0.000 0.337 552 Y C -1.542 174.082 175.900 -0.460 0.000 1.076 552 Y CA -2.162 55.669 58.100 -0.450 0.000 1.115 552 Y CB 1.507 39.695 38.460 -0.452 0.000 1.235 552 Y HN 0.000 nan 8.280 nan 0.000 0.468 553 P HA 0.153 nan 4.420 nan 0.000 0.269 553 P C -1.336 175.541 177.300 -0.706 0.000 1.209 553 P CA -0.298 62.214 63.100 -0.981 0.000 0.776 553 P CB 1.173 31.972 31.700 -1.502 0.000 0.876 554 K N 2.462 122.384 120.400 -0.797 0.000 2.318 554 K HA 0.456 4.780 4.320 0.006 0.000 0.249 554 K C -2.399 174.026 176.600 -0.291 0.000 0.942 554 K CA -2.279 53.660 56.287 -0.579 0.000 0.808 554 K CB 1.999 34.079 32.500 -0.700 0.000 1.189 554 K HN 0.376 nan 8.250 nan 0.000 0.428 555 P HA 0.015 nan 4.420 nan 0.000 0.269 555 P C 0.683 178.079 177.300 0.160 0.000 1.209 555 P CA -0.017 63.084 63.100 0.002 0.000 0.776 555 P CB 0.666 32.350 31.700 -0.028 0.000 0.876 556 L N 1.792 123.104 121.223 0.149 0.000 2.197 556 L HA -0.218 4.125 4.340 0.006 0.000 0.215 556 L C 2.446 179.305 176.870 -0.019 0.000 1.095 556 L CA 2.372 57.260 54.840 0.080 0.000 0.764 556 L CB -1.619 40.449 42.059 0.015 0.000 0.897 556 L HN 0.494 nan 8.230 nan 0.000 0.436 557 T N -4.988 109.565 114.554 -0.002 0.000 3.007 557 T HA -0.104 4.249 4.350 0.006 0.000 0.270 557 T C 1.820 176.523 174.700 0.005 0.000 1.107 557 T CA 1.195 63.281 62.100 -0.024 0.000 1.118 557 T CB -0.241 68.616 68.868 -0.017 0.000 0.889 557 T HN 0.204 nan 8.240 nan 0.000 0.506 558 S N 0.831 116.570 115.700 0.065 0.000 2.515 558 S HA 0.184 4.658 4.470 0.006 0.000 0.231 558 S C 1.400 176.057 174.600 0.095 0.000 0.987 558 S CA 0.165 58.420 58.200 0.092 0.000 0.936 558 S CB -0.280 62.997 63.200 0.129 0.000 0.766 558 S HN 0.305 nan 8.310 nan 0.000 0.528 559 L N 0.573 121.790 121.223 -0.011 0.000 2.585 559 L HA 0.372 4.715 4.340 0.006 0.000 0.226 559 L C 1.394 178.269 176.870 0.008 0.000 1.113 559 L CA 0.808 55.586 54.840 -0.103 0.000 0.876 559 L CB -0.271 41.508 42.059 -0.468 0.000 1.072 559 L HN 0.362 nan 8.230 nan 0.000 0.468 560 G N -0.604 108.185 108.800 -0.018 0.000 2.157 560 G HA2 -0.227 3.736 3.960 0.006 0.000 0.239 560 G HA3 -0.227 3.736 3.960 0.006 0.000 0.239 560 G C 0.244 175.072 174.900 -0.121 0.000 0.982 560 G CA 0.176 45.268 45.100 -0.014 0.000 0.650 560 G HN 0.225 nan 8.290 nan 0.000 0.527 561 L N 2.275 123.350 121.223 -0.246 0.000 2.395 561 L HA 0.431 4.775 4.340 0.006 0.000 0.269 561 L C -1.083 175.648 176.870 -0.231 0.000 1.133 561 L CA -1.995 52.573 54.840 -0.453 0.000 0.812 561 L CB 0.847 42.568 42.059 -0.562 0.000 1.125 561 L HN 0.009 nan 8.230 nan 0.000 0.452 562 P HA 0.142 nan 4.420 nan 0.000 0.272 562 P C -2.380 174.896 177.300 -0.040 0.000 1.223 562 P CA -1.498 61.585 63.100 -0.030 0.000 0.784 562 P CB 0.336 32.084 31.700 0.079 0.000 0.923 563 P HA -0.202 nan 4.420 nan 0.000 0.218 563 P C 0.792 178.097 177.300 0.008 0.000 1.146 563 P CA 1.642 64.740 63.100 -0.003 0.000 0.813 563 P CB -0.304 31.401 31.700 0.008 0.000 0.778 564 D N -1.599 118.816 120.400 0.025 0.000 2.224 564 D HA -0.062 4.581 4.640 0.006 0.000 0.205 564 D C 0.324 176.649 176.300 0.042 0.000 0.965 564 D CA 0.253 54.278 54.000 0.042 0.000 0.852 564 D CB -0.861 39.978 40.800 0.064 0.000 0.947 564 D HN -0.063 nan 8.370 nan 0.000 0.494 565 V N 1.747 121.670 119.914 0.016 0.000 2.446 565 V HA -0.012 4.112 4.120 0.006 0.000 0.276 565 V C 0.724 176.817 176.094 -0.002 0.000 1.030 565 V CA 0.276 62.575 62.300 -0.003 0.000 1.033 565 V CB 1.142 32.880 31.823 -0.140 0.000 0.993 565 V HN 0.249 nan 8.190 nan 0.000 0.477 566 Q N 4.264 124.083 119.800 0.031 0.000 2.217 566 Q HA 0.281 4.624 4.340 0.006 0.000 0.217 566 Q C 0.597 176.635 176.000 0.062 0.000 0.844 566 Q CA 0.042 55.872 55.803 0.044 0.000 0.957 566 Q CB 1.129 29.896 28.738 0.049 0.000 1.127 566 Q HN 0.770 nan 8.270 nan 0.000 0.503 567 R N -0.585 119.950 120.500 0.058 0.000 2.604 567 R HA 0.448 4.792 4.340 0.006 0.000 0.261 567 R C -1.844 174.484 176.300 0.045 0.000 1.080 567 R CA -0.282 55.863 56.100 0.074 0.000 0.917 567 R CB 1.413 31.762 30.300 0.082 0.000 1.252 567 R HN -0.143 nan 8.270 nan 0.000 0.456 568 V N 3.257 123.185 119.914 0.025 0.000 2.630 568 V HA 0.282 4.405 4.120 0.006 0.000 0.305 568 V C -0.304 175.793 176.094 0.005 0.000 1.046 568 V CA -0.345 61.918 62.300 -0.060 0.000 0.934 568 V CB 1.899 33.519 31.823 -0.339 0.000 1.003 568 V HN 0.891 nan 8.190 nan 0.000 0.451 569 D N 1.633 122.057 120.400 0.039 0.000 2.369 569 D HA 0.419 5.062 4.640 0.006 0.000 0.231 569 D C 0.409 176.735 176.300 0.043 0.000 0.967 569 D CA 1.211 55.250 54.000 0.066 0.000 0.905 569 D CB 0.637 41.500 40.800 0.106 0.000 1.044 569 D HN 0.675 nan 8.370 nan 0.000 0.487 570 A N -0.537 122.322 122.820 0.065 0.000 2.602 570 A HA 0.830 5.153 4.320 0.006 0.000 0.290 570 A C -1.687 175.973 177.584 0.128 0.000 1.114 570 A CA -0.060 52.004 52.037 0.046 0.000 0.683 570 A CB 1.717 20.681 19.000 -0.061 0.000 1.281 570 A HN 0.193 nan 8.150 nan 0.000 0.416 571 A N -0.222 122.678 122.820 0.133 0.000 2.582 571 A HA 0.831 5.154 4.320 0.006 0.000 0.297 571 A C -1.150 176.578 177.584 0.239 0.000 1.059 571 A CA 0.019 52.149 52.037 0.156 0.000 0.705 571 A CB 0.640 19.621 19.000 -0.031 0.000 1.279 571 A HN 2.413 nan 8.150 nan 0.000 0.404 572 F N 0.277 120.147 119.950 -0.134 0.000 2.773 572 F HA 0.658 5.188 4.527 0.005 0.000 0.314 572 F C -1.383 174.388 175.800 -0.048 0.000 1.160 572 F CA -1.304 56.651 58.000 -0.075 0.000 0.920 572 F CB 1.165 40.136 39.000 -0.047 0.000 1.323 572 F HN 0.534 nan 8.300 nan 0.000 0.457 573 N N 1.750 120.348 118.700 -0.170 0.000 2.425 573 N HA 0.108 4.851 4.740 0.006 0.000 0.268 573 N C -1.522 173.888 175.510 -0.166 0.000 0.991 573 N CA -0.370 52.589 53.050 -0.153 0.000 0.931 573 N CB 1.228 39.786 38.487 0.118 0.000 1.130 573 N HN 0.898 nan 8.380 nan 0.000 0.493 574 W N 4.168 125.203 121.300 -0.442 0.000 2.546 574 W HA 0.003 4.665 4.660 0.003 0.000 0.323 574 W C 1.425 177.944 176.519 0.000 0.000 1.272 574 W CA -0.622 56.576 57.345 -0.245 0.000 1.404 574 W CB 0.723 30.152 29.460 -0.053 0.000 1.411 574 W HN 0.654 nan 8.180 nan 0.000 0.480 575 S N 3.089 118.957 115.700 0.280 0.000 2.474 575 S HA -0.241 4.232 4.470 0.006 0.000 0.235 575 S C 1.663 176.141 174.600 -0.203 0.000 0.997 575 S CA 0.976 59.204 58.200 0.047 0.000 0.949 575 S CB -0.079 63.187 63.200 0.109 0.000 0.766 575 S HN 0.720 nan 8.310 nan 0.000 0.517 576 K N 2.213 122.230 120.400 -0.638 0.000 2.283 576 K HA -0.065 4.258 4.320 0.006 0.000 0.202 576 K C 0.765 177.100 176.600 -0.441 0.000 1.048 576 K CA 1.455 57.299 56.287 -0.738 0.000 0.948 576 K CB -0.045 31.630 32.500 -1.374 0.000 0.742 576 K HN 0.711 nan 8.250 nan 0.000 0.458 577 N N -1.246 117.265 118.700 -0.315 0.000 1.997 577 N HA 0.001 4.744 4.740 0.006 0.000 0.225 577 N C -0.838 174.668 175.510 -0.005 0.000 1.383 577 N CA -0.228 52.755 53.050 -0.111 0.000 0.770 577 N CB 0.527 38.986 38.487 -0.048 0.000 1.178 577 N HN -0.082 nan 8.380 nan 0.000 0.515 578 K N -0.568 119.843 120.400 0.018 0.000 3.349 578 K HA -0.174 4.149 4.320 0.006 0.000 0.310 578 K C -0.497 176.161 176.600 0.097 0.000 1.267 578 K CA 0.912 57.239 56.287 0.067 0.000 0.920 578 K CB -1.464 31.061 32.500 0.043 0.000 1.240 578 K HN 0.334 nan 8.250 nan 0.000 0.453 579 K N 1.240 121.732 120.400 0.152 0.000 2.098 579 K HA 0.328 4.651 4.320 0.006 0.000 0.257 579 K C 0.487 177.137 176.600 0.083 0.000 0.999 579 K CA -0.172 56.170 56.287 0.092 0.000 0.924 579 K CB 0.838 33.371 32.500 0.057 0.000 1.028 579 K HN -0.040 nan 8.250 nan 0.000 0.466 580 T N 1.897 116.411 114.554 -0.068 0.000 2.824 580 T HA 0.429 4.782 4.350 0.006 0.000 0.280 580 T C -0.833 173.694 174.700 -0.289 0.000 0.995 580 T CA -0.371 61.645 62.100 -0.139 0.000 1.009 580 T CB 0.229 69.031 68.868 -0.111 0.000 0.955 580 T HN 0.179 nan 8.240 nan 0.000 0.452 581 Y N 2.208 122.350 120.300 -0.263 0.000 2.328 581 Y HA 0.550 5.105 4.550 0.007 0.000 0.336 581 Y C 0.009 175.786 175.900 -0.205 0.000 0.960 581 Y CA -1.189 56.798 58.100 -0.188 0.000 1.134 581 Y CB 0.782 39.187 38.460 -0.092 0.000 1.166 581 Y HN 0.479 nan 8.280 nan 0.000 0.464 582 I N 4.831 125.322 120.570 -0.132 0.000 2.339 582 I HA 0.330 4.503 4.170 0.006 0.000 0.290 582 I C -1.015 175.085 176.117 -0.029 0.000 0.994 582 I CA -0.411 60.829 61.300 -0.100 0.000 1.191 582 I CB 0.594 38.483 38.000 -0.184 0.000 1.343 582 I HN 0.339 nan 8.210 nan 0.000 0.458 583 F N 5.041 125.083 119.950 0.153 0.000 2.420 583 F HA 0.752 5.282 4.527 0.006 0.000 0.342 583 F C 0.385 176.287 175.800 0.170 0.000 1.113 583 F CA -0.643 57.484 58.000 0.211 0.000 1.059 583 F CB 1.754 40.804 39.000 0.083 0.000 1.128 583 F HN 0.425 nan 8.300 nan 0.000 0.475 584 A N 2.632 125.698 122.820 0.409 0.000 2.476 584 A HA 0.670 4.993 4.320 0.006 0.000 0.280 584 A C 0.272 178.018 177.584 0.270 0.000 1.081 584 A CA -0.100 52.122 52.037 0.309 0.000 0.753 584 A CB 0.519 19.726 19.000 0.344 0.000 1.248 584 A HN 1.409 nan 8.150 nan 0.000 0.424 585 G N 2.933 111.851 108.800 0.195 0.000 2.565 585 G HA2 -0.310 3.653 3.960 0.006 0.000 0.295 585 G HA3 -0.310 3.653 3.960 0.006 0.000 0.295 585 G C 0.444 175.438 174.900 0.157 0.000 1.165 585 G CA 1.406 46.598 45.100 0.152 0.000 0.977 585 G HN 1.650 nan 8.290 nan 0.000 0.546 586 D N 1.324 121.806 120.400 0.136 0.000 2.363 586 D HA 0.257 4.900 4.640 0.006 0.000 0.214 586 D C 0.830 177.223 176.300 0.155 0.000 1.093 586 D CA 0.982 55.062 54.000 0.133 0.000 0.837 586 D CB -0.042 40.811 40.800 0.088 0.000 0.948 586 D HN 0.974 nan 8.370 nan 0.000 0.507 587 K N -0.235 120.250 120.400 0.141 0.000 2.444 587 K HA 0.635 4.959 4.320 0.006 0.000 0.252 587 K C -0.999 175.643 176.600 0.071 0.000 0.993 587 K CA -1.120 55.182 56.287 0.025 0.000 0.847 587 K CB 1.878 34.221 32.500 -0.263 0.000 1.340 587 K HN 0.005 nan 8.250 nan 0.000 0.446 588 F N -2.003 117.782 119.950 -0.275 0.000 2.629 588 F HA 0.704 5.235 4.527 0.007 0.000 0.316 588 F C -1.532 174.027 175.800 -0.403 0.000 1.081 588 F CA -1.034 56.796 58.000 -0.282 0.000 0.954 588 F CB 1.436 40.202 39.000 -0.390 0.000 1.337 588 F HN 0.459 nan 8.300 nan 0.000 0.474 589 W N 1.372 122.582 121.300 -0.149 0.000 2.864 589 W HA 0.571 5.234 4.660 0.005 0.000 0.343 589 W C -0.791 175.376 176.519 -0.588 0.000 1.109 589 W CA -0.914 56.218 57.345 -0.356 0.000 1.192 589 W CB 2.443 31.770 29.460 -0.221 0.000 1.426 589 W HN 0.543 nan 8.180 nan 0.000 0.529 590 R N 2.469 122.414 120.500 -0.924 0.000 2.310 590 R HA 0.268 4.611 4.340 0.006 0.000 0.324 590 R C -1.501 174.505 176.300 -0.490 0.000 0.955 590 R CA -0.591 54.919 56.100 -0.983 0.000 0.830 590 R CB 1.071 30.501 30.300 -1.449 0.000 1.154 590 R HN 0.461 nan 8.270 nan 0.000 0.458 591 Y N 3.930 123.985 120.300 -0.408 0.000 2.330 591 Y HA 0.260 4.813 4.550 0.005 0.000 0.336 591 Y C -0.511 175.293 175.900 -0.160 0.000 1.036 591 Y CA -0.789 57.181 58.100 -0.217 0.000 1.125 591 Y CB 1.175 39.542 38.460 -0.154 0.000 1.194 591 Y HN 0.496 nan 8.280 nan 0.000 0.469 592 N N 5.055 123.379 118.700 -0.626 0.000 2.437 592 N HA 0.021 4.765 4.740 0.006 0.000 0.243 592 N C 0.425 175.658 175.510 -0.462 0.000 1.041 592 N CA 0.143 52.959 53.050 -0.389 0.000 0.940 592 N CB 1.155 39.477 38.487 -0.275 0.000 1.133 592 N HN 0.893 nan 8.380 nan 0.000 0.506 593 E N 2.526 122.647 120.200 -0.131 0.000 2.268 593 E HA -0.063 4.291 4.350 0.006 0.000 0.195 593 E C 1.386 178.006 176.600 0.032 0.000 0.995 593 E CA 0.797 57.240 56.400 0.073 0.000 0.836 593 E CB 0.287 30.094 29.700 0.178 0.000 0.763 593 E HN 0.500 nan 8.360 nan 0.000 0.491 594 V N 0.301 120.202 119.914 -0.023 0.000 2.273 594 V HA -0.152 3.972 4.120 0.006 0.000 0.242 594 V C 1.842 177.920 176.094 -0.028 0.000 1.035 594 V CA 1.714 64.009 62.300 -0.008 0.000 1.013 594 V CB -0.261 31.556 31.823 -0.011 0.000 0.652 594 V HN 0.162 nan 8.190 nan 0.000 0.452 595 K N -0.021 120.334 120.400 -0.074 0.000 2.439 595 K HA 0.013 4.336 4.320 0.006 0.000 0.197 595 K C 0.275 176.823 176.600 -0.085 0.000 1.041 595 K CA 0.139 56.382 56.287 -0.074 0.000 0.970 595 K CB -0.073 32.370 32.500 -0.095 0.000 0.773 595 K HN 0.344 nan 8.250 nan 0.000 0.479 596 K N 1.254 121.577 120.400 -0.129 0.000 3.419 596 K HA -0.229 4.094 4.320 0.006 0.000 0.272 596 K C -0.858 175.656 176.600 -0.143 0.000 0.973 596 K CA 0.915 57.163 56.287 -0.065 0.000 0.749 596 K CB -1.492 31.068 32.500 0.100 0.000 1.403 596 K HN 0.434 nan 8.250 nan 0.000 0.456 597 K N -1.563 118.533 120.400 -0.506 0.000 2.607 597 K HA 0.446 4.770 4.320 0.006 0.000 0.287 597 K C -0.638 175.682 176.600 -0.467 0.000 0.996 597 K CA -1.247 54.853 56.287 -0.313 0.000 0.876 597 K CB 1.035 33.461 32.500 -0.124 0.000 1.496 597 K HN -0.138 nan 8.250 nan 0.000 0.415 598 M N 1.935 121.452 119.600 -0.138 0.000 2.242 598 M HA 0.190 4.674 4.480 0.006 0.000 0.344 598 M C -0.407 175.872 176.300 -0.034 0.000 1.140 598 M CA 0.153 55.424 55.300 -0.049 0.000 1.160 598 M CB 0.482 33.142 32.600 0.101 0.000 1.491 598 M HN 0.686 nan 8.290 nan 0.000 0.459 599 D N 2.954 123.342 120.400 -0.021 0.000 2.354 599 D HA 0.426 5.070 4.640 0.006 0.000 0.247 599 D C -2.141 174.324 176.300 0.275 0.000 1.138 599 D CA -0.960 53.101 54.000 0.101 0.000 0.958 599 D CB 0.424 41.301 40.800 0.128 0.000 1.144 599 D HN 0.249 nan 8.370 nan 0.000 0.458 600 P HA 0.379 nan 4.420 nan 0.000 0.288 600 P C 0.161 177.458 177.300 -0.006 0.000 1.267 600 P CA -0.350 62.818 63.100 0.113 0.000 0.815 600 P CB 1.235 32.959 31.700 0.039 0.000 0.989 601 G N 0.406 109.132 108.800 -0.123 0.000 2.131 601 G HA2 -0.169 3.795 3.960 0.006 0.000 0.201 601 G HA3 -0.169 3.795 3.960 0.006 0.000 0.201 601 G C -0.431 174.003 174.900 -0.775 0.000 1.000 601 G CA -0.569 44.281 45.100 -0.417 0.000 0.680 601 G HN 0.352 nan 8.290 nan 0.000 0.514 602 F N 0.517 120.372 119.950 -0.160 0.000 2.620 602 F HA 0.737 5.267 4.527 0.006 0.000 0.320 602 F C -1.579 174.052 175.800 -0.282 0.000 1.069 602 F CA -2.088 55.719 58.000 -0.322 0.000 0.953 602 F CB 1.633 40.450 39.000 -0.305 0.000 1.322 602 F HN -0.048 nan 8.300 nan 0.000 0.479 603 P HA 0.345 nan 4.420 nan 0.000 0.276 603 P C -1.559 175.382 177.300 -0.597 0.000 1.261 603 P CA -0.474 62.102 63.100 -0.873 0.000 0.800 603 P CB 1.414 32.158 31.700 -1.593 0.000 1.066 604 K N 0.150 120.111 120.400 -0.732 0.000 2.400 604 K HA 0.536 4.859 4.320 0.006 0.000 0.246 604 K C -0.351 176.046 176.600 -0.338 0.000 0.995 604 K CA -1.015 54.955 56.287 -0.527 0.000 0.840 604 K CB 1.591 33.747 32.500 -0.573 0.000 1.293 604 K HN 0.354 nan 8.250 nan 0.000 0.445 605 L N 2.763 123.953 121.223 -0.054 0.000 2.350 605 L HA 0.253 4.597 4.340 0.006 0.000 0.275 605 L C 1.644 178.754 176.870 0.401 0.000 1.099 605 L CA -0.267 54.647 54.840 0.122 0.000 0.808 605 L CB 0.502 42.603 42.059 0.069 0.000 1.149 605 L HN 0.639 nan 8.230 nan 0.000 0.442 606 I N 2.047 122.907 120.570 0.483 0.000 2.163 606 I HA -0.322 3.852 4.170 0.006 0.000 0.243 606 I C 2.577 178.920 176.117 0.376 0.000 1.085 606 I CA 1.725 63.355 61.300 0.550 0.000 1.347 606 I CB -0.240 37.963 38.000 0.337 0.000 1.044 606 I HN 0.885 nan 8.210 nan 0.000 0.408 607 A N 0.353 123.303 122.820 0.217 0.000 1.978 607 A HA -0.239 4.085 4.320 0.006 0.000 0.220 607 A C 1.901 179.559 177.584 0.123 0.000 1.170 607 A CA 2.177 54.292 52.037 0.130 0.000 0.636 607 A CB -0.511 18.537 19.000 0.080 0.000 0.810 607 A HN 0.398 nan 8.150 nan 0.000 0.448 608 D N -0.342 120.145 120.400 0.144 0.000 2.144 608 D HA 0.096 4.739 4.640 0.006 0.000 0.207 608 D C 2.260 178.623 176.300 0.105 0.000 0.970 608 D CA 1.531 55.588 54.000 0.096 0.000 0.853 608 D CB -0.518 40.321 40.800 0.064 0.000 1.007 608 D HN 0.391 nan 8.370 nan 0.000 0.469 609 A N 0.085 123.024 122.820 0.198 0.000 1.930 609 A HA 0.008 4.331 4.320 0.006 0.000 0.215 609 A C 0.549 178.052 177.584 -0.135 0.000 1.176 609 A CA 0.487 52.582 52.037 0.096 0.000 0.632 609 A CB -0.382 18.823 19.000 0.342 0.000 0.819 609 A HN 0.135 nan 8.150 nan 0.000 0.445 610 W N -0.225 121.095 121.300 0.033 0.000 2.415 610 W HA 0.497 5.160 4.660 0.004 0.000 0.355 610 W C -0.667 175.791 176.519 -0.101 0.000 1.161 610 W CA -0.778 56.513 57.345 -0.091 0.000 1.315 610 W CB 0.431 29.760 29.460 -0.218 0.000 1.261 610 W HN 0.070 nan 8.180 nan 0.000 0.636 611 N N 1.785 120.553 118.700 0.113 0.000 2.645 611 N HA 0.424 5.167 4.740 0.006 0.000 0.233 611 N C 0.061 175.545 175.510 -0.043 0.000 1.058 611 N CA 0.298 53.359 53.050 0.019 0.000 0.942 611 N CB 0.919 39.411 38.487 0.009 0.000 1.210 611 N HN 0.638 nan 8.380 nan 0.000 0.512 612 A N 1.272 124.064 122.820 -0.046 0.000 2.905 612 A HA -0.181 4.142 4.320 0.006 0.000 0.260 612 A C -0.104 177.377 177.584 -0.172 0.000 1.398 612 A CA 0.269 52.251 52.037 -0.091 0.000 0.840 612 A CB -2.132 16.819 19.000 -0.082 0.000 1.059 612 A HN 0.440 nan 8.150 nan 0.000 0.647 613 I N 1.497 121.942 120.570 -0.209 0.000 2.342 613 I HA 0.372 4.546 4.170 0.006 0.000 0.291 613 I C -1.136 174.853 176.117 -0.212 0.000 1.010 613 I CA -2.246 58.831 61.300 -0.372 0.000 1.308 613 I CB 0.654 38.277 38.000 -0.628 0.000 1.400 613 I HN 0.269 nan 8.210 nan 0.000 0.488 614 P HA 0.235 nan 4.420 nan 0.000 0.276 614 P C -0.652 176.606 177.300 -0.072 0.000 1.252 614 P CA -0.454 62.583 63.100 -0.106 0.000 0.802 614 P CB 1.277 32.920 31.700 -0.096 0.000 1.035 615 D N 0.147 120.537 120.400 -0.017 0.000 2.383 615 D HA 0.082 4.725 4.640 0.006 0.000 0.248 615 D C 0.500 176.811 176.300 0.019 0.000 1.170 615 D CA 0.080 54.096 54.000 0.027 0.000 0.977 615 D CB -0.124 40.704 40.800 0.048 0.000 1.120 615 D HN 0.359 nan 8.370 nan 0.000 0.481 616 N N 0.162 118.892 118.700 0.050 0.000 2.714 616 N HA -0.196 4.548 4.740 0.006 0.000 0.253 616 N C -0.425 175.099 175.510 0.023 0.000 1.024 616 N CA 0.319 53.398 53.050 0.048 0.000 0.726 616 N CB -1.262 37.252 38.487 0.044 0.000 0.908 616 N HN 0.375 nan 8.380 nan 0.000 0.542 617 L N 0.044 121.264 121.223 -0.004 0.000 2.473 617 L HA 0.051 4.394 4.340 0.006 0.000 0.268 617 L C 1.667 178.539 176.870 0.003 0.000 1.215 617 L CA 0.091 54.907 54.840 -0.041 0.000 0.823 617 L CB 0.341 42.298 42.059 -0.169 0.000 1.099 617 L HN 0.049 nan 8.230 nan 0.000 0.483 618 D N 0.040 120.457 120.400 0.028 0.000 2.379 618 D HA 0.304 4.948 4.640 0.006 0.000 0.218 618 D C 0.173 176.491 176.300 0.029 0.000 1.006 618 D CA 0.703 54.736 54.000 0.055 0.000 0.893 618 D CB 0.914 41.770 40.800 0.093 0.000 1.019 618 D HN 0.563 nan 8.370 nan 0.000 0.503 619 A N -0.350 122.478 122.820 0.014 0.000 2.566 619 A HA 0.577 4.901 4.320 0.006 0.000 0.290 619 A C -1.917 175.604 177.584 -0.105 0.000 1.071 619 A CA -0.510 51.495 52.037 -0.054 0.000 0.658 619 A CB 1.612 20.534 19.000 -0.131 0.000 1.285 619 A HN -0.036 nan 8.150 nan 0.000 0.427 620 V N -0.030 119.731 119.914 -0.255 0.000 2.891 620 V HA 0.768 4.892 4.120 0.006 0.000 0.304 620 V C -1.704 174.100 176.094 -0.484 0.000 1.171 620 V CA -0.163 61.747 62.300 -0.650 0.000 0.943 620 V CB 1.556 32.537 31.823 -1.403 0.000 1.037 620 V HN 2.100 nan 8.190 nan 0.000 0.427 621 V N 4.826 124.487 119.914 -0.422 0.000 3.012 621 V HA 0.727 4.851 4.120 0.006 0.000 0.307 621 V C -1.911 174.231 176.094 0.080 0.000 1.166 621 V CA -0.295 61.968 62.300 -0.063 0.000 0.974 621 V CB 2.335 34.205 31.823 0.078 0.000 1.040 621 V HN 1.059 nan 8.190 nan 0.000 0.428 622 D N 5.035 125.629 120.400 0.323 0.000 2.462 622 D HA 0.357 5.001 4.640 0.006 0.000 0.245 622 D C -0.904 175.632 176.300 0.393 0.000 1.122 622 D CA -0.346 53.915 54.000 0.435 0.000 0.864 622 D CB 1.411 42.577 40.800 0.609 0.000 1.098 622 D HN 0.325 nan 8.370 nan 0.000 0.541 623 L N 4.070 125.553 121.223 0.434 0.000 2.410 623 L HA 0.152 4.495 4.340 0.006 0.000 0.273 623 L C 1.966 178.991 176.870 0.259 0.000 1.144 623 L CA 0.595 55.629 54.840 0.324 0.000 0.863 623 L CB 0.714 42.969 42.059 0.327 0.000 1.140 623 L HN 0.509 nan 8.230 nan 0.000 0.463 624 Q N 2.668 122.587 119.800 0.199 0.000 2.217 624 Q HA -0.231 4.112 4.340 0.006 0.000 0.209 624 Q C 1.739 177.824 176.000 0.141 0.000 0.988 624 Q CA 1.593 57.492 55.803 0.159 0.000 0.878 624 Q CB -0.075 28.739 28.738 0.127 0.000 0.909 624 Q HN 1.044 nan 8.270 nan 0.000 0.424 625 G N 0.556 109.440 108.800 0.142 0.000 2.877 625 G HA2 -0.165 3.798 3.960 0.006 0.000 0.211 625 G HA3 -0.165 3.798 3.960 0.006 0.000 0.211 625 G C 0.522 175.504 174.900 0.137 0.000 1.367 625 G CA 0.719 45.893 45.100 0.124 0.000 0.807 625 G HN 0.454 nan 8.290 nan 0.000 0.666 626 G N -1.001 107.908 108.800 0.182 0.000 2.938 626 G HA2 0.540 4.503 3.960 0.006 0.000 0.308 626 G HA3 0.540 4.503 3.960 0.006 0.000 0.308 626 G C 0.593 175.621 174.900 0.213 0.000 1.422 626 G CA 0.378 45.589 45.100 0.184 0.000 1.071 626 G HN 1.226 nan 8.290 nan 0.000 0.530 627 G N 1.625 110.500 108.800 0.124 0.000 1.993 627 G HA2 -0.189 3.775 3.960 0.006 0.000 0.241 627 G HA3 -0.189 3.775 3.960 0.006 0.000 0.241 627 G C -0.008 174.825 174.900 -0.112 0.000 0.727 627 G CA 0.830 45.957 45.100 0.044 0.000 1.019 627 G HN 0.920 nan 8.290 nan 0.000 0.367 628 H N -0.673 118.508 119.070 0.184 0.000 2.947 628 H HA 0.482 5.040 4.556 0.004 0.000 0.354 628 H C -0.538 174.771 175.328 -0.033 0.000 1.085 628 H CA -0.549 55.524 56.048 0.042 0.000 1.253 628 H CB 1.781 31.501 29.762 -0.069 0.000 1.757 628 H HN 0.215 nan 8.280 nan 0.000 0.523 629 S N 2.727 118.449 115.700 0.037 0.000 2.442 629 S HA 0.318 4.791 4.470 0.006 0.000 0.297 629 S C -1.093 173.301 174.600 -0.343 0.000 1.131 629 S CA -0.653 57.494 58.200 -0.088 0.000 1.092 629 S CB 0.292 63.463 63.200 -0.048 0.000 0.998 629 S HN 0.360 nan 8.310 nan 0.000 0.478 630 Y N 1.808 121.989 120.300 -0.199 0.000 2.331 630 Y HA 0.514 5.065 4.550 0.001 0.000 0.338 630 Y C -0.495 175.014 175.900 -0.650 0.000 0.992 630 Y CA -0.984 56.947 58.100 -0.281 0.000 1.121 630 Y CB 0.625 38.865 38.460 -0.367 0.000 1.184 630 Y HN 0.511 nan 8.280 nan 0.000 0.469 631 F N 3.842 123.514 119.950 -0.462 0.000 2.402 631 F HA 0.470 5.000 4.527 0.004 0.000 0.355 631 F C -0.826 174.712 175.800 -0.437 0.000 1.123 631 F CA -1.166 56.547 58.000 -0.477 0.000 1.021 631 F CB 0.529 39.238 39.000 -0.485 0.000 1.160 631 F HN 0.265 nan 8.300 nan 0.000 0.451 632 F N 2.860 122.777 119.950 -0.054 0.000 2.420 632 F HA 0.560 5.089 4.527 0.004 0.000 0.342 632 F C 0.066 175.865 175.800 -0.002 0.000 1.113 632 F CA -0.855 57.139 58.000 -0.010 0.000 1.059 632 F CB 1.583 40.525 39.000 -0.096 0.000 1.128 632 F HN 0.257 nan 8.300 nan 0.000 0.475 633 K N 2.502 123.020 120.400 0.197 0.000 2.656 633 K HA 0.496 4.819 4.320 0.006 0.000 0.253 633 K C 0.191 176.880 176.600 0.149 0.000 1.002 633 K CA 0.091 56.454 56.287 0.128 0.000 0.880 633 K CB 1.314 33.848 32.500 0.057 0.000 1.232 633 K HN 0.832 nan 8.250 nan 0.000 0.456 634 G N 2.673 111.540 108.800 0.113 0.000 2.536 634 G HA2 -0.387 3.576 3.960 0.006 0.000 0.280 634 G HA3 -0.387 3.576 3.960 0.006 0.000 0.280 634 G C 0.561 175.486 174.900 0.042 0.000 1.152 634 G CA 0.269 45.419 45.100 0.084 0.000 0.970 634 G HN 0.841 nan 8.290 nan 0.000 0.549 635 A N -0.668 122.125 122.820 -0.044 0.000 2.275 635 A HA 0.665 4.988 4.320 0.006 0.000 0.212 635 A C 0.503 177.782 177.584 -0.508 0.000 1.201 635 A CA 0.993 52.850 52.037 -0.300 0.000 0.843 635 A CB -0.001 18.727 19.000 -0.454 0.000 0.873 635 A HN 0.758 nan 8.150 nan 0.000 0.492 636 Y N -1.524 118.838 120.300 0.103 0.000 2.630 636 Y HA 0.584 5.137 4.550 0.005 0.000 0.337 636 Y C -0.314 175.662 175.900 0.128 0.000 1.051 636 Y CA -1.339 56.816 58.100 0.092 0.000 1.121 636 Y CB 1.128 39.563 38.460 -0.041 0.000 1.299 636 Y HN 0.282 nan 8.280 nan 0.000 0.498 637 Y N -1.116 119.289 120.300 0.175 0.000 2.562 637 Y HA 0.833 5.385 4.550 0.004 0.000 0.345 637 Y C -2.185 173.737 175.900 0.036 0.000 1.045 637 Y CA -1.818 56.214 58.100 -0.113 0.000 1.028 637 Y CB 0.985 39.125 38.460 -0.533 0.000 1.297 637 Y HN 0.462 nan 8.280 nan 0.000 0.463 638 L N 3.540 124.775 121.223 0.019 0.000 2.334 638 L HA 0.578 4.922 4.340 0.006 0.000 0.276 638 L C -0.499 176.467 176.870 0.160 0.000 1.014 638 L CA -1.006 53.847 54.840 0.021 0.000 0.815 638 L CB 2.069 44.092 42.059 -0.059 0.000 1.268 638 L HN 0.729 nan 8.230 nan 0.000 0.428 639 K N 2.896 123.367 120.400 0.119 0.000 2.394 639 K HA 0.562 4.886 4.320 0.006 0.000 0.260 639 K C -1.574 175.057 176.600 0.051 0.000 0.967 639 K CA -0.632 55.682 56.287 0.046 0.000 0.855 639 K CB 1.151 33.719 32.500 0.113 0.000 1.101 639 K HN 0.355 nan 8.250 nan 0.000 0.433 640 L N 3.053 124.322 121.223 0.077 0.000 2.325 640 L HA 0.343 4.687 4.340 0.006 0.000 0.278 640 L C -0.212 176.805 176.870 0.245 0.000 1.023 640 L CA -0.262 54.669 54.840 0.152 0.000 0.811 640 L CB 1.727 43.883 42.059 0.162 0.000 1.249 640 L HN 0.628 nan 8.230 nan 0.000 0.431 641 E N 1.862 122.180 120.200 0.197 0.000 2.130 641 E HA 0.110 4.463 4.350 0.006 0.000 0.284 641 E C 0.367 177.034 176.600 0.112 0.000 1.018 641 E CA -0.406 56.008 56.400 0.024 0.000 0.817 641 E CB 0.641 30.374 29.700 0.056 0.000 1.078 641 E HN 0.523 nan 8.360 nan 0.000 0.396 642 N N 3.189 121.966 118.700 0.128 0.000 2.069 642 N HA -0.249 4.495 4.740 0.006 0.000 0.196 642 N C 1.172 176.771 175.510 0.149 0.000 1.024 642 N CA 1.469 54.720 53.050 0.335 0.000 0.869 642 N CB -0.061 38.469 38.487 0.072 0.000 1.035 642 N HN 0.508 nan 8.380 nan 0.000 0.434 643 Q N 0.131 119.945 119.800 0.022 0.000 1.969 643 Q HA 0.009 4.352 4.340 0.006 0.000 0.198 643 Q C 2.370 178.399 176.000 0.047 0.000 0.978 643 Q CA 1.800 57.606 55.803 0.004 0.000 0.830 643 Q CB -0.650 28.075 28.738 -0.023 0.000 0.896 643 Q HN 0.560 nan 8.270 nan 0.000 0.431 644 S N -0.360 115.370 115.700 0.051 0.000 2.406 644 S HA -0.062 4.411 4.470 0.006 0.000 0.228 644 S C 1.073 175.720 174.600 0.079 0.000 1.020 644 S CA 0.863 59.097 58.200 0.056 0.000 0.965 644 S CB -0.072 63.157 63.200 0.050 0.000 0.798 644 S HN 0.451 nan 8.310 nan 0.000 0.488 645 L N -1.159 120.139 121.223 0.124 0.000 4.560 645 L HA -0.161 4.183 4.340 0.006 0.000 0.415 645 L C -0.286 176.639 176.870 0.091 0.000 1.123 645 L CA 0.423 55.350 54.840 0.145 0.000 0.991 645 L CB -1.385 40.745 42.059 0.118 0.000 2.127 645 L HN 0.274 nan 8.230 nan 0.000 0.765 646 K N 0.522 120.969 120.400 0.079 0.000 2.183 646 K HA 0.354 4.678 4.320 0.006 0.000 0.274 646 K C 0.424 177.061 176.600 0.061 0.000 1.009 646 K CA 0.112 56.432 56.287 0.055 0.000 0.888 646 K CB 1.633 34.161 32.500 0.047 0.000 1.078 646 K HN 0.057 nan 8.250 nan 0.000 0.459 647 S N 2.991 118.712 115.700 0.034 0.000 2.611 647 S HA -0.018 4.455 4.470 0.006 0.000 0.317 647 S C 1.202 175.827 174.600 0.043 0.000 1.208 647 S CA -0.491 57.728 58.200 0.031 0.000 1.217 647 S CB -0.300 62.907 63.200 0.011 0.000 1.085 647 S HN 0.482 nan 8.310 nan 0.000 0.529 648 V N 2.572 122.520 119.914 0.057 0.000 2.871 648 V HA 0.289 4.413 4.120 0.006 0.000 0.256 648 V C 0.514 176.595 176.094 -0.022 0.000 1.082 648 V CA 1.277 63.599 62.300 0.037 0.000 1.105 648 V CB -1.628 30.239 31.823 0.073 0.000 0.713 648 V HN 0.991 nan 8.190 nan 0.000 0.473 649 K N 0.107 120.488 120.400 -0.030 0.000 3.255 649 K HA 0.445 4.768 4.320 0.006 0.000 0.324 649 K C -1.380 175.161 176.600 -0.098 0.000 1.085 649 K CA -0.475 55.721 56.287 -0.151 0.000 0.804 649 K CB 0.553 32.944 32.500 -0.182 0.000 1.480 649 K HN 0.242 nan 8.250 nan 0.000 0.406 650 F N -1.678 118.167 119.950 -0.176 0.000 2.643 650 F HA 0.923 5.456 4.527 0.009 0.000 0.314 650 F C -0.200 175.364 175.800 -0.392 0.000 1.096 650 F CA -0.240 57.543 58.000 -0.361 0.000 0.953 650 F CB 1.799 40.652 39.000 -0.246 0.000 1.345 650 F HN 0.895 nan 8.300 nan 0.000 0.468 651 G N -0.262 108.317 108.800 -0.368 0.000 2.554 651 G HA2 0.478 4.442 3.960 0.006 0.000 0.306 651 G HA3 0.478 4.442 3.960 0.006 0.000 0.306 651 G C -1.966 173.029 174.900 0.159 0.000 1.320 651 G CA -0.546 44.517 45.100 -0.062 0.000 0.800 651 G HN 0.886 nan 8.290 nan 0.000 0.481 652 S N -1.085 114.809 115.700 0.325 0.000 2.554 652 S HA 0.453 4.926 4.470 0.006 0.000 0.278 652 S C 1.437 176.323 174.600 0.476 0.000 1.242 652 S CA -0.717 57.634 58.200 0.252 0.000 1.051 652 S CB 0.746 64.024 63.200 0.130 0.000 0.986 652 S HN 0.408 nan 8.310 nan 0.000 0.502 653 I N 4.205 124.990 120.570 0.360 0.000 2.286 653 I HA -0.109 4.064 4.170 0.006 0.000 0.245 653 I C 2.479 178.773 176.117 0.296 0.000 1.104 653 I CA 0.916 62.475 61.300 0.432 0.000 1.397 653 I CB -0.211 37.972 38.000 0.305 0.000 1.072 653 I HN 0.696 nan 8.210 nan 0.000 0.417 654 K N 0.598 121.074 120.400 0.127 0.000 2.009 654 K HA -0.144 4.179 4.320 0.006 0.000 0.210 654 K C 2.346 178.987 176.600 0.068 0.000 1.049 654 K CA 1.944 58.258 56.287 0.045 0.000 0.929 654 K CB -0.189 32.300 32.500 -0.018 0.000 0.714 654 K HN 0.227 nan 8.250 nan 0.000 0.440 655 S N 1.427 117.188 115.700 0.102 0.000 2.335 655 S HA -0.123 4.350 4.470 0.006 0.000 0.216 655 S C 1.472 176.126 174.600 0.091 0.000 1.032 655 S CA 1.451 59.703 58.200 0.087 0.000 1.000 655 S CB -0.284 62.976 63.200 0.101 0.000 0.928 655 S HN 0.282 nan 8.310 nan 0.000 0.434 656 D N -0.906 119.606 120.400 0.187 0.000 2.317 656 D HA 0.016 4.660 4.640 0.006 0.000 0.211 656 D C 1.047 177.219 176.300 -0.215 0.000 0.966 656 D CA 0.653 54.691 54.000 0.064 0.000 0.876 656 D CB 0.035 40.990 40.800 0.258 0.000 0.927 656 D HN 0.489 nan 8.370 nan 0.000 0.519 657 W N -0.062 121.246 121.300 0.013 0.000 3.178 657 W HA 0.279 4.950 4.660 0.018 0.000 0.241 657 W C 2.006 178.478 176.519 -0.078 0.000 1.122 657 W CA -0.165 57.184 57.345 0.007 0.000 1.595 657 W CB -0.241 29.294 29.460 0.124 0.000 0.918 657 W HN -0.207 nan 8.180 nan 0.000 0.700 658 L N 0.507 121.745 121.223 0.025 0.000 2.509 658 L HA 0.312 4.655 4.340 0.006 0.000 0.222 658 L C 1.532 178.341 176.870 -0.101 0.000 1.123 658 L CA 0.797 55.539 54.840 -0.164 0.000 0.856 658 L CB -0.998 40.926 42.059 -0.225 0.000 0.985 658 L HN 0.239 nan 8.230 nan 0.000 0.456 659 G N 0.439 109.206 108.800 -0.055 0.000 2.273 659 G HA2 -0.272 3.691 3.960 0.006 0.000 0.280 659 G HA3 -0.272 3.691 3.960 0.006 0.000 0.280 659 G C 0.397 175.268 174.900 -0.049 0.000 1.047 659 G CA 0.156 45.224 45.100 -0.053 0.000 0.869 659 G HN 0.348 nan 8.290 nan 0.000 0.502 660 c N 0.000 118.572 118.600 -0.046 0.000 2.653 660 c HA 0.000 4.573 4.570 0.006 0.000 0.325 660 c CA 0.000 56.300 56.329 -0.048 0.000 1.963 660 c CB 0.000 42.480 42.510 -0.050 0.000 2.134 660 c HN 0.000 nan 8.230 nan 0.000 0.568