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 3etq_1_A DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREE IVNFNNRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKGNKEM KLSDGSYFGE ISLLTRGRRT DATA SEQUENCE ASVRADTYSR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDRI 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.336 176.300 0.061 0.000 2.045 443 D CA 0.000 54.031 54.000 0.052 0.000 0.868 443 D CB 0.000 40.840 40.800 0.066 0.000 0.688 444 S N 0.017 115.758 115.700 0.069 0.000 2.440 444 S HA -0.138 4.333 4.470 0.000 0.000 0.238 444 S C 1.701 176.358 174.600 0.095 0.000 1.010 444 S CA 2.172 60.418 58.200 0.076 0.000 0.972 444 S CB -0.466 62.780 63.200 0.076 0.000 0.774 444 S HN 0.445 nan 8.310 nan 0.000 0.501 445 S N 0.353 116.125 115.700 0.120 0.000 2.406 445 S HA 0.043 4.514 4.470 0.000 0.000 0.224 445 S C 1.972 176.597 174.600 0.043 0.000 1.030 445 S CA 0.476 58.737 58.200 0.102 0.000 0.958 445 S CB -0.203 63.124 63.200 0.211 0.000 0.811 445 S HN 0.603 nan 8.310 nan 0.000 0.489 446 R N 1.159 121.689 120.500 0.051 0.000 2.081 446 R HA -0.039 4.301 4.340 0.000 0.000 0.235 446 R C 3.089 179.459 176.300 0.116 0.000 1.131 446 R CA 1.619 57.752 56.100 0.056 0.000 0.960 446 R CB -0.645 29.671 30.300 0.028 0.000 0.856 446 R HN 0.624 nan 8.270 nan 0.000 0.436 447 R N 0.657 121.208 120.500 0.086 0.000 2.073 447 R HA -0.171 4.169 4.340 0.000 0.000 0.234 447 R C 2.323 178.671 176.300 0.080 0.000 1.134 447 R CA 2.134 58.281 56.100 0.079 0.000 0.952 447 R CB -1.916 28.417 30.300 0.056 0.000 0.850 447 R HN 0.552 nan 8.270 nan 0.000 0.433 448 Q N -0.460 119.384 119.800 0.073 0.000 2.084 448 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 448 Q C 2.133 178.168 176.000 0.059 0.000 0.978 448 Q CA 1.932 57.764 55.803 0.049 0.000 0.844 448 Q CB -1.150 27.609 28.738 0.036 0.000 0.898 448 Q HN 0.924 nan 8.270 nan 0.000 0.426 449 Y N 0.922 121.208 120.300 -0.024 0.000 2.145 449 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 449 Y C 2.511 178.457 175.900 0.076 0.000 1.145 449 Y CA 2.281 60.395 58.100 0.023 0.000 1.148 449 Y CB 0.142 38.610 38.460 0.013 0.000 0.981 449 Y HN 0.350 nan 8.280 nan 0.000 0.507 450 Q N 0.188 120.104 119.800 0.193 0.000 2.084 450 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 450 Q C 2.504 178.492 176.000 -0.020 0.000 0.978 450 Q CA 2.133 57.998 55.803 0.103 0.000 0.844 450 Q CB -0.803 28.021 28.738 0.144 0.000 0.898 450 Q HN 0.815 nan 8.270 nan 0.000 0.426 451 E N 1.463 121.653 120.200 -0.018 0.000 2.072 451 E HA -0.169 4.181 4.350 0.000 0.000 0.191 451 E C 2.138 178.675 176.600 -0.106 0.000 0.985 451 E CA 2.070 58.440 56.400 -0.049 0.000 0.801 451 E CB -0.905 28.780 29.700 -0.024 0.000 0.750 451 E HN 0.540 nan 8.360 nan 0.000 0.452 452 K N -0.377 119.951 120.400 -0.119 0.000 2.057 452 K HA -0.079 4.241 4.320 0.000 0.000 0.207 452 K C 2.138 178.560 176.600 -0.297 0.000 1.049 452 K CA 1.569 57.764 56.287 -0.153 0.000 0.931 452 K CB -1.084 31.361 32.500 -0.092 0.000 0.714 452 K HN 0.604 nan 8.250 nan 0.000 0.440 453 Y N 1.064 121.033 120.300 -0.552 0.000 2.314 453 Y HA -0.011 4.539 4.550 0.000 0.000 0.293 453 Y C 2.454 178.089 175.900 -0.442 0.000 1.129 453 Y CA 1.778 59.424 58.100 -0.756 0.000 1.201 453 Y CB 0.006 37.899 38.460 -0.944 0.000 0.999 453 Y HN 0.309 nan 8.280 nan 0.000 0.541 454 K N -0.319 119.853 120.400 -0.379 0.000 2.063 454 K HA -0.240 4.081 4.320 0.000 0.000 0.208 454 K C 2.114 178.520 176.600 -0.323 0.000 1.048 454 K CA 1.736 57.835 56.287 -0.313 0.000 0.928 454 K CB -0.041 32.366 32.500 -0.154 0.000 0.713 454 K HN 0.318 nan 8.250 nan 0.000 0.442 455 Q N 0.175 119.809 119.800 -0.276 0.000 2.084 455 Q HA -0.138 4.203 4.340 0.000 0.000 0.202 455 Q C 2.213 178.071 176.000 -0.236 0.000 0.978 455 Q CA 1.358 57.037 55.803 -0.206 0.000 0.844 455 Q CB -0.246 28.399 28.738 -0.154 0.000 0.898 455 Q HN 0.214 nan 8.270 nan 0.000 0.426 456 V N 1.384 121.053 119.914 -0.409 0.000 2.343 456 V HA -0.252 3.868 4.120 0.000 0.000 0.247 456 V C 2.094 177.956 176.094 -0.387 0.000 1.051 456 V CA 1.920 63.966 62.300 -0.423 0.000 1.036 456 V CB -0.551 30.882 31.823 -0.650 0.000 0.654 456 V HN 0.386 nan 8.190 nan 0.000 0.451 457 E N -0.303 119.533 120.200 -0.608 0.000 2.110 457 E HA -0.272 4.078 4.350 0.000 0.000 0.193 457 E C 2.329 178.824 176.600 -0.176 0.000 0.988 457 E CA 1.316 57.473 56.400 -0.404 0.000 0.804 457 E CB -0.140 29.297 29.700 -0.437 0.000 0.745 457 E HN 0.674 nan 8.360 nan 0.000 0.458 458 Q N -0.370 119.342 119.800 -0.147 0.000 2.083 458 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 458 Q C 1.859 177.865 176.000 0.010 0.000 0.969 458 Q CA 1.227 56.991 55.803 -0.064 0.000 0.838 458 Q CB -0.204 28.487 28.738 -0.078 0.000 0.900 458 Q HN 0.348 nan 8.270 nan 0.000 0.436 459 Y N 0.999 121.250 120.300 -0.081 0.000 2.081 459 Y HA -0.309 4.242 4.550 0.001 0.000 0.280 459 Y C 2.030 178.005 175.900 0.124 0.000 1.163 459 Y CA 1.897 60.014 58.100 0.029 0.000 1.135 459 Y CB -0.058 38.396 38.460 -0.010 0.000 0.970 459 Y HN 0.051 nan 8.280 nan 0.000 0.498 460 M N -0.451 119.252 119.600 0.171 0.000 2.159 460 M HA -0.193 4.287 4.480 0.000 0.000 0.263 460 M C 2.471 178.772 176.300 0.001 0.000 1.063 460 M CA 1.917 57.262 55.300 0.075 0.000 1.110 460 M CB -0.579 32.024 32.600 0.005 0.000 1.374 460 M HN 0.495 nan 8.290 nan 0.000 0.411 461 S N 0.441 116.133 115.700 -0.012 0.000 2.387 461 S HA -0.143 4.327 4.470 0.000 0.000 0.226 461 S C 1.822 176.393 174.600 -0.049 0.000 1.026 461 S CA 0.675 58.859 58.200 -0.026 0.000 0.972 461 S CB -0.890 62.294 63.200 -0.026 0.000 0.814 461 S HN 0.491 nan 8.310 nan 0.000 0.477 462 F N 2.830 122.647 119.950 -0.221 0.000 2.126 462 F HA -0.100 4.427 4.527 0.000 0.000 0.299 462 F C 2.338 177.870 175.800 -0.448 0.000 1.096 462 F CA 1.888 59.679 58.000 -0.347 0.000 1.255 462 F CB -0.296 38.433 39.000 -0.452 0.000 0.997 462 F HN 0.315 nan 8.300 nan 0.000 0.479 463 H N 0.624 119.586 119.070 -0.180 0.000 2.526 463 H HA 0.156 4.713 4.556 0.001 0.000 0.274 463 H C 0.351 175.592 175.328 -0.145 0.000 0.999 463 H CA 0.338 56.253 56.048 -0.221 0.000 1.157 463 H CB -0.164 29.445 29.762 -0.255 0.000 1.407 463 H HN 0.248 nan 8.280 nan 0.000 0.568 464 K N 0.823 121.187 120.400 -0.061 0.000 3.077 464 K HA -0.163 4.157 4.320 0.000 0.000 0.264 464 K C -0.299 176.324 176.600 0.038 0.000 1.008 464 K CA 0.060 56.328 56.287 -0.031 0.000 0.740 464 K CB -1.596 30.867 32.500 -0.063 0.000 1.273 464 K HN 0.313 nan 8.250 nan 0.000 0.477 465 L N 0.899 122.157 121.223 0.059 0.000 2.456 465 L HA 0.123 4.463 4.340 0.000 0.000 0.272 465 L C -1.543 175.409 176.870 0.136 0.000 1.189 465 L CA -1.760 53.154 54.840 0.123 0.000 0.846 465 L CB -0.141 41.921 42.059 0.005 0.000 1.111 465 L HN -0.086 nan 8.230 nan 0.000 0.475 466 P HA 0.009 nan 4.420 nan 0.000 0.269 466 P C 0.196 177.599 177.300 0.173 0.000 1.215 466 P CA -0.079 63.121 63.100 0.166 0.000 0.780 466 P CB 0.745 32.547 31.700 0.169 0.000 0.898 467 A N 2.194 125.089 122.820 0.124 0.000 1.883 467 A HA -0.239 4.082 4.320 0.000 0.000 0.217 467 A C 1.625 179.302 177.584 0.155 0.000 1.186 467 A CA 2.198 54.306 52.037 0.119 0.000 0.624 467 A CB -1.433 17.622 19.000 0.090 0.000 0.822 467 A HN 0.505 nan 8.150 nan 0.000 0.444 468 D N -1.490 119.006 120.400 0.159 0.000 2.219 468 D HA -0.071 4.569 4.640 0.000 0.000 0.205 468 D C 1.497 177.955 176.300 0.264 0.000 0.970 468 D CA 0.708 54.811 54.000 0.171 0.000 0.851 468 D CB -0.293 40.580 40.800 0.122 0.000 0.943 468 D HN 0.395 nan 8.370 nan 0.000 0.488 469 F N 1.889 121.889 119.950 0.083 0.000 2.146 469 F HA -0.004 4.523 4.527 0.000 0.000 0.298 469 F C 1.959 177.835 175.800 0.126 0.000 1.096 469 F CA 1.108 59.164 58.000 0.092 0.000 1.275 469 F CB -0.265 38.780 39.000 0.076 0.000 1.008 469 F HN -0.153 nan 8.300 nan 0.000 0.480 470 R N -0.247 120.358 120.500 0.175 0.000 2.096 470 R HA -0.224 4.116 4.340 0.000 0.000 0.235 470 R C 2.123 178.548 176.300 0.207 0.000 1.127 470 R CA 1.588 57.741 56.100 0.088 0.000 0.968 470 R CB -0.648 29.700 30.300 0.079 0.000 0.861 470 R HN 0.304 nan 8.270 nan 0.000 0.440 471 Q N 1.524 121.465 119.800 0.235 0.000 2.084 471 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 471 Q C 1.939 178.109 176.000 0.284 0.000 0.978 471 Q CA 1.774 57.733 55.803 0.261 0.000 0.844 471 Q CB -0.038 28.821 28.738 0.201 0.000 0.898 471 Q HN 0.181 nan 8.270 nan 0.000 0.426 472 K N -0.318 120.256 120.400 0.289 0.000 2.057 472 K HA -0.122 4.198 4.320 0.000 0.000 0.207 472 K C 1.929 178.735 176.600 0.343 0.000 1.049 472 K CA 1.500 57.968 56.287 0.302 0.000 0.931 472 K CB -0.198 32.499 32.500 0.329 0.000 0.714 472 K HN 0.320 nan 8.250 nan 0.000 0.440 473 I N -0.020 120.738 120.570 0.313 0.000 2.252 473 I HA -0.274 3.896 4.170 0.000 0.000 0.245 473 I C 2.497 178.919 176.117 0.507 0.000 1.102 473 I CA 1.381 62.882 61.300 0.334 0.000 1.385 473 I CB -0.411 37.669 38.000 0.133 0.000 1.064 473 I HN 0.380 nan 8.210 nan 0.000 0.414 474 H N 0.866 120.127 119.070 0.319 0.000 2.319 474 H HA -0.214 4.343 4.556 0.000 0.000 0.299 474 H C 1.785 177.247 175.328 0.224 0.000 1.092 474 H CA 1.621 57.803 56.048 0.223 0.000 1.302 474 H CB 0.256 30.117 29.762 0.165 0.000 1.373 474 H HN 0.252 nan 8.280 nan 0.000 0.497 475 D N -0.130 120.464 120.400 0.322 0.000 2.123 475 D HA -0.199 4.441 4.640 0.000 0.000 0.196 475 D C 1.895 178.454 176.300 0.432 0.000 0.992 475 D CA 1.182 55.362 54.000 0.299 0.000 0.833 475 D CB -0.673 40.321 40.800 0.323 0.000 0.954 475 D HN 0.495 nan 8.370 nan 0.000 0.455 476 Y N 0.102 120.617 120.300 0.358 0.000 2.128 476 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 476 Y C 2.282 178.383 175.900 0.334 0.000 1.154 476 Y CA 1.565 59.863 58.100 0.329 0.000 1.149 476 Y CB -0.731 37.875 38.460 0.242 0.000 0.976 476 Y HN -0.015 nan 8.280 nan 0.000 0.505 477 Y N 1.178 121.603 120.300 0.208 0.000 2.165 477 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 477 Y C 2.401 178.434 175.900 0.221 0.000 1.155 477 Y CA 2.266 60.508 58.100 0.236 0.000 1.164 477 Y CB -0.193 38.470 38.460 0.338 0.000 0.978 477 Y HN 0.304 nan 8.280 nan 0.000 0.513 478 E N -1.411 118.970 120.200 0.302 0.000 2.072 478 E HA -0.235 4.116 4.350 0.000 0.000 0.191 478 E C 1.997 178.529 176.600 -0.113 0.000 0.985 478 E CA 1.242 57.689 56.400 0.079 0.000 0.801 478 E CB -0.282 29.385 29.700 -0.055 0.000 0.750 478 E HN 0.641 nan 8.360 nan 0.000 0.452 479 H N -0.055 118.912 119.070 -0.171 0.000 2.363 479 H HA -0.022 4.534 4.556 0.000 0.000 0.301 479 H C 2.367 177.537 175.328 -0.263 0.000 1.074 479 H CA 1.306 57.209 56.048 -0.243 0.000 1.354 479 H CB 0.185 29.764 29.762 -0.305 0.000 1.397 479 H HN -0.042 nan 8.280 nan 0.000 0.516 480 R N 0.664 120.947 120.500 -0.362 0.000 2.073 480 R HA -0.118 4.222 4.340 0.000 0.000 0.229 480 R C 1.157 177.075 176.300 -0.638 0.000 1.120 480 R CA 1.546 57.252 56.100 -0.657 0.000 0.967 480 R CB -0.414 29.079 30.300 -1.346 0.000 0.862 480 R HN 0.256 nan 8.270 nan 0.000 0.436 481 Y N 0.007 120.196 120.300 -0.186 0.000 2.444 481 Y HA 0.307 4.857 4.550 0.001 0.000 0.252 481 Y C 0.124 175.902 175.900 -0.204 0.000 1.091 481 Y CA -0.013 57.998 58.100 -0.149 0.000 1.276 481 Y CB 0.286 38.695 38.460 -0.084 0.000 1.170 481 Y HN 0.061 nan 8.280 nan 0.000 0.517 482 Q N 0.063 119.785 119.800 -0.130 0.000 2.457 482 Q HA -0.260 4.081 4.340 0.000 0.000 0.283 482 Q C 1.264 177.034 176.000 -0.384 0.000 1.234 482 Q CA 0.703 56.367 55.803 -0.232 0.000 0.877 482 Q CB -2.114 26.524 28.738 -0.166 0.000 1.250 482 Q HN 0.777 nan 8.270 nan 0.000 0.481 483 G N -0.459 107.859 108.800 -0.804 0.000 2.148 483 G HA2 -0.331 3.630 3.960 0.000 0.000 0.254 483 G HA3 -0.331 3.630 3.960 0.000 0.000 0.254 483 G C -0.062 174.356 174.900 -0.805 0.000 0.981 483 G CA 0.791 45.077 45.100 -1.357 0.000 0.670 483 G HN 0.310 nan 8.290 nan 0.000 0.528 484 K N -0.725 119.408 120.400 -0.446 0.000 2.464 484 K HA 0.790 5.111 4.320 0.000 0.000 0.253 484 K C -0.271 176.152 176.600 -0.294 0.000 0.933 484 K CA -0.624 55.516 56.287 -0.245 0.000 0.801 484 K CB 1.859 34.224 32.500 -0.225 0.000 1.271 484 K HN 0.152 nan 8.250 nan 0.000 0.430 485 M N 3.549 122.928 119.600 -0.368 0.000 2.386 485 M HA 0.545 5.026 4.480 0.000 0.000 0.293 485 M C -1.479 174.493 176.300 -0.547 0.000 1.120 485 M CA -0.716 54.296 55.300 -0.480 0.000 0.909 485 M CB 1.480 33.969 32.600 -0.185 0.000 1.661 485 M HN 0.559 nan 8.290 nan 0.000 0.452 486 F N -1.478 118.512 119.950 0.066 0.000 2.643 486 F HA 0.473 5.000 4.527 0.000 0.000 0.314 486 F C -0.150 175.678 175.800 0.046 0.000 1.096 486 F CA -1.286 56.743 58.000 0.048 0.000 0.953 486 F CB 0.697 39.721 39.000 0.042 0.000 1.345 486 F HN 0.336 nan 8.300 nan 0.000 0.468 487 D N 1.828 122.387 120.400 0.264 0.000 2.455 487 D HA 0.013 4.654 4.640 0.000 0.000 0.234 487 D C 0.879 177.282 176.300 0.171 0.000 1.224 487 D CA 0.518 54.618 54.000 0.167 0.000 0.999 487 D CB 0.388 41.251 40.800 0.105 0.000 1.072 487 D HN 0.798 nan 8.370 nan 0.000 0.514 488 E N 2.061 122.388 120.200 0.211 0.000 2.047 488 E HA -0.186 4.164 4.350 0.000 0.000 0.191 488 E C 0.554 177.215 176.600 0.101 0.000 0.987 488 E CA 0.881 57.386 56.400 0.175 0.000 0.799 488 E CB 0.363 30.195 29.700 0.221 0.000 0.752 488 E HN 0.335 nan 8.360 nan 0.000 0.449 489 D N 0.016 120.476 120.400 0.099 0.000 2.149 489 D HA -0.133 4.507 4.640 0.000 0.000 0.198 489 D C 1.947 178.278 176.300 0.051 0.000 0.990 489 D CA 0.980 55.022 54.000 0.070 0.000 0.839 489 D CB -0.379 40.463 40.800 0.070 0.000 0.948 489 D HN 0.041 nan 8.370 nan 0.000 0.460 490 S N -0.463 115.270 115.700 0.055 0.000 2.355 490 S HA -0.061 4.409 4.470 0.000 0.000 0.222 490 S C 2.066 176.681 174.600 0.025 0.000 1.031 490 S CA 0.492 58.716 58.200 0.039 0.000 0.993 490 S CB -0.223 63.004 63.200 0.045 0.000 0.859 490 S HN 0.142 nan 8.310 nan 0.000 0.453 491 I N 1.468 122.052 120.570 0.024 0.000 2.127 491 I HA -0.198 3.973 4.170 0.000 0.000 0.241 491 I C 2.191 178.301 176.117 -0.011 0.000 1.075 491 I CA 1.220 62.516 61.300 -0.007 0.000 1.334 491 I CB -0.348 37.629 38.000 -0.039 0.000 1.040 491 I HN 0.299 nan 8.210 nan 0.000 0.405 492 L N 0.179 121.402 121.223 0.001 0.000 2.083 492 L HA -0.130 4.210 4.340 0.000 0.000 0.209 492 L C 2.583 179.454 176.870 0.001 0.000 1.083 492 L CA 1.416 56.255 54.840 -0.001 0.000 0.752 492 L CB -1.111 40.956 42.059 0.012 0.000 0.899 492 L HN 0.353 nan 8.230 nan 0.000 0.433 493 G N -0.584 108.222 108.800 0.010 0.000 2.471 493 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 493 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 493 G C 1.399 176.300 174.900 0.003 0.000 1.125 493 G CA 0.255 45.360 45.100 0.009 0.000 0.775 493 G HN 0.410 nan 8.290 nan 0.000 0.548 494 E N -0.517 119.683 120.200 -0.001 0.000 2.371 494 E HA 0.153 4.503 4.350 0.000 0.000 0.194 494 E C 1.032 177.625 176.600 -0.012 0.000 1.012 494 E CA -0.324 56.072 56.400 -0.006 0.000 0.860 494 E CB 0.090 29.785 29.700 -0.008 0.000 0.811 494 E HN 0.374 nan 8.360 nan 0.000 0.502 495 L N 1.356 122.570 121.223 -0.015 0.000 2.600 495 L HA 0.135 4.475 4.340 0.000 0.000 0.221 495 L C 0.620 177.481 176.870 -0.015 0.000 1.197 495 L CA -0.847 53.981 54.840 -0.020 0.000 0.838 495 L CB 0.028 42.071 42.059 -0.026 0.000 1.474 495 L HN 0.101 nan 8.230 nan 0.000 0.514 496 N N -0.992 117.697 118.700 -0.017 0.000 2.741 496 N HA 0.248 4.988 4.740 0.000 0.000 0.310 496 N C 0.549 176.050 175.510 -0.015 0.000 1.295 496 N CA -0.237 52.805 53.050 -0.014 0.000 0.893 496 N CB 0.280 38.758 38.487 -0.014 0.000 1.247 496 N HN 0.522 nan 8.380 nan 0.000 0.596 497 G N -0.448 108.345 108.800 -0.012 0.000 2.453 497 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 497 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 497 G C -0.945 173.945 174.900 -0.017 0.000 1.201 497 G CA 0.828 45.920 45.100 -0.012 0.000 0.784 497 G HN 0.549 nan 8.290 nan 0.000 0.545 498 P HA -0.087 nan 4.420 nan 0.000 0.215 498 P C 2.090 179.375 177.300 -0.026 0.000 1.157 498 P CA 0.856 63.945 63.100 -0.019 0.000 0.874 498 P CB -0.134 31.555 31.700 -0.018 0.000 0.790 499 L N -1.356 119.850 121.223 -0.028 0.000 2.056 499 L HA -0.133 4.208 4.340 0.000 0.000 0.207 499 L C 2.709 179.558 176.870 -0.035 0.000 1.078 499 L CA 1.455 56.273 54.840 -0.036 0.000 0.749 499 L CB -0.580 41.456 42.059 -0.039 0.000 0.901 499 L HN -0.113 nan 8.230 nan 0.000 0.433 500 R N 0.072 120.554 120.500 -0.029 0.000 2.091 500 R HA -0.195 4.146 4.340 0.000 0.000 0.238 500 R C 2.154 178.434 176.300 -0.034 0.000 1.136 500 R CA 1.620 57.703 56.100 -0.028 0.000 0.959 500 R CB -0.263 30.024 30.300 -0.022 0.000 0.856 500 R HN 0.480 nan 8.270 nan 0.000 0.437 501 E N 0.104 120.282 120.200 -0.036 0.000 2.106 501 E HA -0.190 4.160 4.350 0.000 0.000 0.192 501 E C 1.900 178.476 176.600 -0.040 0.000 0.984 501 E CA 0.755 57.127 56.400 -0.046 0.000 0.806 501 E CB 0.028 29.703 29.700 -0.041 0.000 0.750 501 E HN 0.373 nan 8.360 nan 0.000 0.458 502 E N 0.764 120.947 120.200 -0.028 0.000 2.077 502 E HA -0.182 4.168 4.350 0.000 0.000 0.193 502 E C 2.069 178.676 176.600 0.013 0.000 0.989 502 E CA 0.721 57.112 56.400 -0.014 0.000 0.800 502 E CB 0.045 29.727 29.700 -0.030 0.000 0.746 502 E HN 0.209 nan 8.360 nan 0.000 0.452 503 I N 0.079 120.646 120.570 -0.005 0.000 2.142 503 I HA -0.247 3.924 4.170 0.000 0.000 0.240 503 I C 2.499 178.640 176.117 0.040 0.000 1.078 503 I CA 0.685 61.998 61.300 0.022 0.000 1.343 503 I CB -0.200 37.793 38.000 -0.012 0.000 1.046 503 I HN 0.080 nan 8.210 nan 0.000 0.405 504 V N 1.197 121.099 119.914 -0.020 0.000 2.407 504 V HA -0.259 3.861 4.120 0.000 0.000 0.248 504 V C 2.183 178.213 176.094 -0.107 0.000 1.055 504 V CA 2.000 64.257 62.300 -0.073 0.000 1.049 504 V CB -0.604 31.153 31.823 -0.110 0.000 0.662 504 V HN 0.444 nan 8.190 nan 0.000 0.455 505 N N -0.616 118.037 118.700 -0.078 0.000 2.188 505 N HA -0.157 4.583 4.740 0.000 0.000 0.184 505 N C 1.757 177.240 175.510 -0.044 0.000 1.018 505 N CA 1.870 54.865 53.050 -0.091 0.000 0.858 505 N CB -0.318 38.130 38.487 -0.065 0.000 0.989 505 N HN 0.602 nan 8.380 nan 0.000 0.426 506 F N 2.610 122.502 119.950 -0.096 0.000 2.113 506 F HA -0.056 4.471 4.527 0.000 0.000 0.297 506 F C 1.912 177.667 175.800 -0.076 0.000 1.103 506 F CA 1.189 59.143 58.000 -0.076 0.000 1.248 506 F CB -0.349 38.613 39.000 -0.064 0.000 0.999 506 F HN -0.057 nan 8.300 nan 0.000 0.475 507 N N 0.560 119.246 118.700 -0.023 0.000 2.272 507 N HA -0.169 4.571 4.740 0.000 0.000 0.185 507 N C 0.739 176.136 175.510 -0.189 0.000 1.014 507 N CA 1.247 54.235 53.050 -0.102 0.000 0.870 507 N CB -0.506 37.978 38.487 -0.004 0.000 0.975 507 N HN 0.418 nan 8.380 nan 0.000 0.433 508 N N -0.037 118.537 118.700 -0.210 0.000 2.204 508 N HA 0.142 4.882 4.740 0.000 0.000 0.219 508 N C 1.111 176.501 175.510 -0.201 0.000 1.151 508 N CA -0.147 52.773 53.050 -0.216 0.000 0.867 508 N CB 0.672 38.969 38.487 -0.318 0.000 1.043 508 N HN 0.156 nan 8.380 nan 0.000 0.516 509 R N 1.766 122.125 120.500 -0.235 0.000 2.162 509 R HA -0.272 4.068 4.340 0.000 0.000 0.245 509 R C 2.572 178.799 176.300 -0.121 0.000 1.129 509 R CA 3.031 59.013 56.100 -0.197 0.000 0.940 509 R CB -0.158 29.968 30.300 -0.290 0.000 0.875 509 R HN 0.250 nan 8.270 nan 0.000 0.437 510 K N 0.472 120.804 120.400 -0.113 0.000 2.062 510 K HA -0.062 4.258 4.320 0.000 0.000 0.205 510 K C 1.909 178.515 176.600 0.010 0.000 1.051 510 K CA 1.461 57.720 56.287 -0.047 0.000 0.941 510 K CB -1.022 31.451 32.500 -0.045 0.000 0.719 510 K HN 0.180 nan 8.250 nan 0.000 0.440 511 L N 0.915 122.150 121.223 0.021 0.000 2.013 511 L HA -0.131 4.209 4.340 0.000 0.000 0.212 511 L C 2.470 179.410 176.870 0.117 0.000 1.073 511 L CA 1.777 56.672 54.840 0.091 0.000 0.753 511 L CB -0.505 41.608 42.059 0.090 0.000 0.890 511 L HN 0.200 nan 8.230 nan 0.000 0.432 512 V N 0.158 120.092 119.914 0.034 0.000 2.287 512 V HA -0.339 3.781 4.120 0.000 0.000 0.248 512 V C 2.795 178.966 176.094 0.129 0.000 1.053 512 V CA 1.863 64.211 62.300 0.080 0.000 1.027 512 V CB -1.439 30.331 31.823 -0.088 0.000 0.646 512 V HN 0.640 nan 8.190 nan 0.000 0.447 513 A N 0.421 123.277 122.820 0.060 0.000 2.019 513 A HA -0.172 4.148 4.320 0.000 0.000 0.219 513 A C 2.391 180.019 177.584 0.073 0.000 1.164 513 A CA 1.997 54.067 52.037 0.056 0.000 0.644 513 A CB -0.584 18.429 19.000 0.022 0.000 0.805 513 A HN 0.712 nan 8.150 nan 0.000 0.449 514 S N -1.412 114.342 115.700 0.091 0.000 2.603 514 S HA 0.303 4.773 4.470 0.000 0.000 0.220 514 S C 0.530 175.193 174.600 0.105 0.000 0.967 514 S CA -0.043 58.212 58.200 0.091 0.000 0.920 514 S CB -0.335 62.925 63.200 0.100 0.000 0.773 514 S HN 0.424 nan 8.310 nan 0.000 0.529 515 M N 1.498 121.179 119.600 0.135 0.000 2.046 515 M HA 0.392 4.872 4.480 0.000 0.000 0.309 515 M C -2.465 173.882 176.300 0.079 0.000 0.935 515 M CA -2.147 53.225 55.300 0.120 0.000 0.915 515 M CB 2.105 34.814 32.600 0.183 0.000 1.474 515 M HN -0.140 nan 8.290 nan 0.000 0.415 516 P HA -0.172 nan 4.420 nan 0.000 0.219 516 P C 1.483 178.776 177.300 -0.012 0.000 1.146 516 P CA 0.858 63.967 63.100 0.016 0.000 0.808 516 P CB 0.146 31.843 31.700 -0.005 0.000 0.779 517 L N -1.557 119.622 121.223 -0.074 0.000 2.010 517 L HA -0.231 4.109 4.340 0.000 0.000 0.219 517 L C 1.941 178.756 176.870 -0.092 0.000 1.077 517 L CA 2.289 57.012 54.840 -0.194 0.000 0.773 517 L CB -1.112 40.715 42.059 -0.385 0.000 0.892 517 L HN -0.124 nan 8.230 nan 0.000 0.436 518 F N -0.917 119.100 119.950 0.111 0.000 2.317 518 F HA 0.281 4.808 4.527 0.000 0.000 0.290 518 F C 2.457 178.288 175.800 0.051 0.000 1.075 518 F CA 0.521 58.577 58.000 0.093 0.000 1.380 518 F CB -1.455 37.556 39.000 0.017 0.000 1.093 518 F HN 0.121 nan 8.300 nan 0.000 0.524 519 A N 0.381 123.333 122.820 0.221 0.000 1.978 519 A HA -0.234 4.086 4.320 0.000 0.000 0.220 519 A C 1.697 179.335 177.584 0.088 0.000 1.170 519 A CA 2.211 54.322 52.037 0.124 0.000 0.636 519 A CB -1.131 17.922 19.000 0.087 0.000 0.810 519 A HN 0.541 nan 8.150 nan 0.000 0.448 520 N N -0.955 117.792 118.700 0.078 0.000 2.280 520 N HA 0.374 5.114 4.740 0.000 0.000 0.192 520 N C 0.382 175.916 175.510 0.041 0.000 1.109 520 N CA 0.102 53.177 53.050 0.042 0.000 0.855 520 N CB 0.261 38.756 38.487 0.014 0.000 0.974 520 N HN 0.492 nan 8.380 nan 0.000 0.482 521 A N 0.502 123.374 122.820 0.087 0.000 2.252 521 A HA 0.168 4.488 4.320 0.000 0.000 0.305 521 A C -0.167 177.464 177.584 0.079 0.000 1.097 521 A CA -0.516 51.569 52.037 0.081 0.000 0.849 521 A CB 0.360 19.503 19.000 0.239 0.000 1.142 521 A HN 0.098 nan 8.150 nan 0.000 0.499 522 D N 0.803 121.234 120.400 0.052 0.000 2.520 522 D HA 0.023 4.664 4.640 0.000 0.000 0.243 522 D C -1.277 175.064 176.300 0.068 0.000 1.160 522 D CA -1.133 52.905 54.000 0.063 0.000 0.877 522 D CB 0.843 41.688 40.800 0.075 0.000 1.150 522 D HN 0.153 nan 8.370 nan 0.000 0.494 523 P HA -0.128 nan 4.420 nan 0.000 0.222 523 P C 0.707 177.989 177.300 -0.030 0.000 1.147 523 P CA 0.680 63.784 63.100 0.005 0.000 0.790 523 P CB 0.374 32.076 31.700 0.003 0.000 0.780 524 N N -0.578 118.125 118.700 0.006 0.000 2.270 524 N HA -0.118 4.622 4.740 0.000 0.000 0.181 524 N C 1.509 176.933 175.510 -0.142 0.000 1.016 524 N CA 0.655 53.714 53.050 0.015 0.000 0.870 524 N CB -1.093 37.493 38.487 0.166 0.000 0.979 524 N HN 0.191 nan 8.380 nan 0.000 0.431 525 F N 1.983 121.592 119.950 -0.568 0.000 2.113 525 F HA -0.108 4.420 4.527 0.001 0.000 0.297 525 F C 2.048 177.636 175.800 -0.354 0.000 1.103 525 F CA 0.847 58.308 58.000 -0.899 0.000 1.248 525 F CB -0.445 38.024 39.000 -0.885 0.000 0.999 525 F HN -0.236 nan 8.300 nan 0.000 0.475 526 V N 0.380 120.090 119.914 -0.340 0.000 2.287 526 V HA -0.366 3.754 4.120 0.000 0.000 0.248 526 V C 2.378 178.145 176.094 -0.545 0.000 1.053 526 V CA 2.545 64.541 62.300 -0.505 0.000 1.027 526 V CB -1.370 30.280 31.823 -0.287 0.000 0.646 526 V HN 0.469 nan 8.190 nan 0.000 0.447 527 T N 0.368 114.721 114.554 -0.335 0.000 2.684 527 T HA -0.188 4.162 4.350 0.000 0.000 0.267 527 T C 2.066 176.616 174.700 -0.250 0.000 1.036 527 T CA 1.699 63.645 62.100 -0.256 0.000 1.148 527 T CB -0.508 68.278 68.868 -0.138 0.000 0.863 527 T HN 0.589 nan 8.240 nan 0.000 0.436 528 A N 1.694 124.375 122.820 -0.231 0.000 1.908 528 A HA -0.090 4.231 4.320 0.000 0.000 0.218 528 A C 2.359 179.802 177.584 -0.235 0.000 1.181 528 A CA 1.427 53.372 52.037 -0.153 0.000 0.627 528 A CB -0.576 18.418 19.000 -0.009 0.000 0.818 528 A HN 0.317 nan 8.150 nan 0.000 0.445 529 M N -0.595 118.744 119.600 -0.435 0.000 2.077 529 M HA -0.051 4.429 4.480 0.000 0.000 0.261 529 M C 2.273 178.347 176.300 -0.376 0.000 1.070 529 M CA 1.295 56.348 55.300 -0.412 0.000 1.125 529 M CB -1.246 31.017 32.600 -0.563 0.000 1.339 529 M HN 0.409 nan 8.290 nan 0.000 0.409 530 L N 0.125 121.052 121.223 -0.493 0.000 2.043 530 L HA -0.244 4.096 4.340 0.000 0.000 0.212 530 L C 2.588 179.298 176.870 -0.267 0.000 1.075 530 L CA 2.009 56.580 54.840 -0.448 0.000 0.752 530 L CB -1.292 40.487 42.059 -0.465 0.000 0.891 530 L HN 0.465 nan 8.230 nan 0.000 0.432 531 T N -3.203 111.232 114.554 -0.199 0.000 2.929 531 T HA -0.126 4.224 4.350 0.000 0.000 0.271 531 T C 1.615 176.277 174.700 -0.063 0.000 1.085 531 T CA 0.701 62.735 62.100 -0.109 0.000 1.125 531 T CB -0.129 68.690 68.868 -0.082 0.000 0.874 531 T HN 0.230 nan 8.240 nan 0.000 0.494 532 K N 0.808 121.166 120.400 -0.071 0.000 2.379 532 K HA 0.327 4.647 4.320 0.000 0.000 0.194 532 K C 0.774 177.387 176.600 0.021 0.000 1.031 532 K CA -0.049 56.228 56.287 -0.016 0.000 1.037 532 K CB -0.037 32.458 32.500 -0.008 0.000 0.824 532 K HN 0.441 nan 8.250 nan 0.000 0.516 533 L N 2.101 123.324 121.223 0.000 0.000 2.397 533 L HA 0.174 4.514 4.340 0.000 0.000 0.271 533 L C 0.558 177.569 176.870 0.235 0.000 1.148 533 L CA -0.131 54.773 54.840 0.106 0.000 0.825 533 L CB 0.296 42.354 42.059 -0.002 0.000 1.117 533 L HN 0.016 nan 8.230 nan 0.000 0.456 534 K N 3.519 124.098 120.400 0.300 0.000 2.358 534 K HA 0.370 4.690 4.320 0.000 0.000 0.260 534 K C -0.964 175.829 176.600 0.322 0.000 0.956 534 K CA -0.656 55.799 56.287 0.280 0.000 0.834 534 K CB 1.252 33.851 32.500 0.164 0.000 1.102 534 K HN 0.387 nan 8.250 nan 0.000 0.431 535 F N 2.780 122.796 119.950 0.109 0.000 2.538 535 F HA 0.285 4.812 4.527 0.000 0.000 0.371 535 F C 0.303 176.044 175.800 -0.098 0.000 1.087 535 F CA 0.143 58.022 58.000 -0.201 0.000 1.250 535 F CB 0.566 39.437 39.000 -0.215 0.000 1.110 535 F HN 0.695 nan 8.300 nan 0.000 0.570 536 E N 4.054 123.813 120.200 -0.736 0.000 2.340 536 E HA 0.555 4.905 4.350 0.000 0.000 0.273 536 E C -1.544 174.574 176.600 -0.804 0.000 0.891 536 E CA -1.147 54.896 56.400 -0.595 0.000 0.757 536 E CB 2.669 32.257 29.700 -0.186 0.000 1.231 536 E HN 0.303 nan 8.360 nan 0.000 0.439 537 V N 2.789 122.315 119.914 -0.647 0.000 2.487 537 V HA 0.459 4.579 4.120 0.000 0.000 0.298 537 V C -1.097 174.795 176.094 -0.337 0.000 1.028 537 V CA -0.619 61.458 62.300 -0.371 0.000 0.860 537 V CB 0.732 32.396 31.823 -0.264 0.000 0.991 537 V HN 0.523 nan 8.190 nan 0.000 0.427 538 F N 2.210 122.147 119.950 -0.022 0.000 2.507 538 F HA 0.610 5.137 4.527 0.001 0.000 0.327 538 F C 0.484 176.163 175.800 -0.202 0.000 1.068 538 F CA -0.624 57.336 58.000 -0.067 0.000 0.965 538 F CB 1.758 40.690 39.000 -0.113 0.000 1.192 538 F HN 0.367 nan 8.300 nan 0.000 0.476 539 Q N 1.884 121.609 119.800 -0.126 0.000 2.215 539 Q HA 0.394 4.735 4.340 0.000 0.000 0.256 539 Q C -2.526 173.252 176.000 -0.369 0.000 0.972 539 Q CA -2.225 53.246 55.803 -0.553 0.000 0.889 539 Q CB 1.330 29.816 28.738 -0.420 0.000 1.281 539 Q HN 0.202 nan 8.270 nan 0.000 0.456 540 P HA -0.084 nan 4.420 nan 0.000 0.262 540 P C 0.423 177.619 177.300 -0.174 0.000 1.182 540 P CA 1.335 64.289 63.100 -0.243 0.000 0.761 540 P CB 0.299 31.887 31.700 -0.187 0.000 0.795 541 G N 2.253 110.950 108.800 -0.172 0.000 2.234 541 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 541 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 541 G C -0.039 174.771 174.900 -0.149 0.000 0.997 541 G CA -0.342 44.669 45.100 -0.149 0.000 0.623 541 G HN 0.495 nan 8.290 nan 0.000 0.514 542 D N 0.352 120.678 120.400 -0.125 0.000 2.458 542 D HA 0.336 4.976 4.640 0.000 0.000 0.243 542 D C 0.144 176.339 176.300 -0.175 0.000 1.146 542 D CA 0.235 54.213 54.000 -0.038 0.000 0.877 542 D CB 0.167 41.018 40.800 0.084 0.000 1.176 542 D HN 0.302 nan 8.370 nan 0.000 0.461 543 Y N 2.376 122.625 120.300 -0.086 0.000 2.585 543 Y HA 0.112 4.662 4.550 0.000 0.000 0.354 543 Y C 1.505 177.311 175.900 -0.157 0.000 1.024 543 Y CA -0.357 57.666 58.100 -0.127 0.000 1.321 543 Y CB 0.198 38.607 38.460 -0.086 0.000 1.151 543 Y HN 0.372 nan 8.280 nan 0.000 0.525 544 I N 2.631 123.032 120.570 -0.283 0.000 2.286 544 I HA -0.125 4.045 4.170 0.000 0.000 0.245 544 I C 0.410 176.408 176.117 -0.198 0.000 1.104 544 I CA 1.139 62.140 61.300 -0.499 0.000 1.397 544 I CB 0.131 37.553 38.000 -0.964 0.000 1.072 544 I HN 0.388 nan 8.210 nan 0.000 0.417 545 I N 0.217 120.727 120.570 -0.099 0.000 2.545 545 I HA 0.338 4.508 4.170 0.000 0.000 0.292 545 I C -0.415 175.756 176.117 0.090 0.000 1.040 545 I CA -0.620 60.703 61.300 0.039 0.000 1.068 545 I CB 2.101 40.147 38.000 0.077 0.000 1.251 545 I HN -0.051 nan 8.210 nan 0.000 0.424 546 R N 3.985 124.534 120.500 0.082 0.000 2.387 546 R HA 0.306 4.647 4.340 0.000 0.000 0.314 546 R C -0.427 175.891 176.300 0.029 0.000 0.958 546 R CA -0.789 55.345 56.100 0.056 0.000 0.846 546 R CB 1.876 32.168 30.300 -0.013 0.000 1.147 546 R HN 0.559 nan 8.270 nan 0.000 0.447 547 E N 0.995 121.209 120.200 0.022 0.000 2.502 547 E HA -0.022 4.328 4.350 0.000 0.000 0.261 547 E C 0.666 177.266 176.600 -0.001 0.000 0.974 547 E CA 1.308 57.715 56.400 0.011 0.000 0.936 547 E CB 0.365 30.068 29.700 0.006 0.000 0.926 547 E HN 0.810 nan 8.360 nan 0.000 0.459 548 G N 2.970 111.772 108.800 0.004 0.000 2.195 548 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 548 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 548 G C 0.397 175.298 174.900 0.002 0.000 0.984 548 G CA 0.510 45.610 45.100 -0.001 0.000 0.633 548 G HN 0.816 nan 8.290 nan 0.000 0.525 549 T N -0.780 113.778 114.554 0.007 0.000 2.847 549 T HA 0.693 5.043 4.350 0.000 0.000 0.279 549 T C 0.795 175.504 174.700 0.016 0.000 0.984 549 T CA -0.646 61.461 62.100 0.011 0.000 0.988 549 T CB 1.642 70.520 68.868 0.017 0.000 1.040 549 T HN 0.480 nan 8.240 nan 0.000 0.528 550 I N 1.378 121.958 120.570 0.016 0.000 2.556 550 I HA 0.368 4.539 4.170 0.000 0.000 0.284 550 I C 1.151 177.279 176.117 0.019 0.000 1.114 550 I CA -0.182 61.127 61.300 0.014 0.000 1.418 550 I CB 0.457 38.464 38.000 0.013 0.000 1.394 550 I HN 0.886 nan 8.210 nan 0.000 0.552 551 G N 3.793 112.599 108.800 0.010 0.000 2.335 551 G HA2 0.512 4.473 3.960 0.000 0.000 0.314 551 G HA3 0.512 4.473 3.960 0.000 0.000 0.314 551 G C 0.223 175.110 174.900 -0.021 0.000 1.129 551 G CA -0.358 44.746 45.100 0.006 0.000 0.912 551 G HN 0.733 nan 8.290 nan 0.000 0.443 552 K N 1.551 121.939 120.400 -0.019 0.000 2.438 552 K HA 0.445 4.765 4.320 0.000 0.000 0.206 552 K C 0.638 177.186 176.600 -0.087 0.000 1.081 552 K CA 0.328 56.593 56.287 -0.038 0.000 1.053 552 K CB 0.249 32.746 32.500 -0.006 0.000 0.908 552 K HN 0.611 nan 8.250 nan 0.000 0.556 553 K N -0.105 120.213 120.400 -0.136 0.000 2.532 553 K HA 0.666 4.987 4.320 0.000 0.000 0.265 553 K C -0.553 175.809 176.600 -0.397 0.000 0.948 553 K CA -0.841 55.274 56.287 -0.287 0.000 0.842 553 K CB 2.204 34.478 32.500 -0.376 0.000 1.392 553 K HN 0.350 nan 8.250 nan 0.000 0.436 554 M N -0.516 118.764 119.600 -0.534 0.000 2.821 554 M HA 0.610 5.090 4.480 0.000 0.000 0.304 554 M C -1.415 174.378 176.300 -0.845 0.000 1.233 554 M CA -0.679 54.272 55.300 -0.581 0.000 0.851 554 M CB 1.358 33.631 32.600 -0.547 0.000 1.723 554 M HN 0.521 nan 8.290 nan 0.000 0.493 555 Y N -0.172 119.727 120.300 -0.668 0.000 2.442 555 Y HA 0.635 5.185 4.550 0.000 0.000 0.344 555 Y C -1.512 173.980 175.900 -0.680 0.000 0.976 555 Y CA -0.556 57.169 58.100 -0.624 0.000 1.040 555 Y CB 1.981 39.851 38.460 -0.985 0.000 1.228 555 Y HN 0.525 nan 8.280 nan 0.000 0.451 556 F N 3.235 123.264 119.950 0.131 0.000 2.436 556 F HA 0.538 5.065 4.527 0.000 0.000 0.340 556 F C -0.087 175.894 175.800 0.302 0.000 1.113 556 F CA -0.853 57.304 58.000 0.261 0.000 1.022 556 F CB 1.093 40.298 39.000 0.342 0.000 1.128 556 F HN 0.223 nan 8.300 nan 0.000 0.466 557 I N 3.695 124.521 120.570 0.426 0.000 2.322 557 I HA 0.078 4.248 4.170 0.000 0.000 0.292 557 I C 1.148 177.496 176.117 0.385 0.000 1.060 557 I CA -0.082 61.437 61.300 0.366 0.000 1.309 557 I CB 1.178 39.354 38.000 0.293 0.000 1.415 557 I HN 0.745 nan 8.210 nan 0.000 0.492 558 Q N 5.030 125.081 119.800 0.419 0.000 2.033 558 Q HA -0.101 4.239 4.340 0.000 0.000 0.196 558 Q C -0.180 176.046 176.000 0.376 0.000 0.970 558 Q CA 1.597 57.649 55.803 0.416 0.000 0.828 558 Q CB 0.388 29.424 28.738 0.496 0.000 0.895 558 Q HN 0.699 nan 8.270 nan 0.000 0.440 559 H N -1.632 117.572 119.070 0.224 0.000 3.083 559 H HA 0.517 5.074 4.556 0.000 0.000 0.339 559 H C -0.979 174.446 175.328 0.162 0.000 1.020 559 H CA 0.499 56.649 56.048 0.171 0.000 1.360 559 H CB 1.304 31.158 29.762 0.154 0.000 1.811 559 H HN 0.433 nan 8.280 nan 0.000 0.493 560 G N 1.571 110.209 108.800 -0.269 0.000 2.352 560 G HA2 0.359 4.319 3.960 0.000 0.000 0.302 560 G HA3 0.359 4.319 3.960 0.000 0.000 0.302 560 G C -2.133 172.695 174.900 -0.121 0.000 1.370 560 G CA -0.277 44.706 45.100 -0.196 0.000 0.918 560 G HN 0.577 nan 8.290 nan 0.000 0.610 561 V N 0.319 120.169 119.914 -0.106 0.000 2.540 561 V HA 0.796 4.916 4.120 0.000 0.000 0.302 561 V C 0.499 176.513 176.094 -0.132 0.000 1.035 561 V CA -0.364 61.877 62.300 -0.098 0.000 0.873 561 V CB 1.184 32.951 31.823 -0.092 0.000 0.992 561 V HN 1.645 nan 8.190 nan 0.000 0.428 562 V N 1.645 121.457 119.914 -0.170 0.000 3.046 562 V HA 0.861 4.981 4.120 0.000 0.000 0.316 562 V C -0.266 175.658 176.094 -0.283 0.000 1.104 562 V CA -0.496 61.635 62.300 -0.282 0.000 1.006 562 V CB 2.359 33.911 31.823 -0.451 0.000 1.058 562 V HN 0.707 nan 8.190 nan 0.000 0.440 563 S N 1.411 116.918 115.700 -0.322 0.000 2.478 563 S HA 0.674 5.144 4.470 0.000 0.000 0.312 563 S C -0.496 173.921 174.600 -0.304 0.000 1.094 563 S CA -0.499 57.542 58.200 -0.265 0.000 1.081 563 S CB 1.528 64.599 63.200 -0.216 0.000 1.007 563 S HN 0.796 nan 8.310 nan 0.000 0.475 564 V N 5.298 125.063 119.914 -0.249 0.000 2.432 564 V HA 0.386 4.507 4.120 0.000 0.000 0.271 564 V C -0.381 175.630 176.094 -0.138 0.000 1.046 564 V CA -0.370 61.803 62.300 -0.213 0.000 0.945 564 V CB 0.409 32.128 31.823 -0.174 0.000 0.992 564 V HN 0.678 nan 8.190 nan 0.000 0.471 565 L N 5.738 126.895 121.223 -0.110 0.000 2.319 565 L HA 0.684 5.024 4.340 0.000 0.000 0.281 565 L C 0.144 176.994 176.870 -0.033 0.000 1.005 565 L CA -0.323 54.479 54.840 -0.063 0.000 0.828 565 L CB 1.931 43.965 42.059 -0.040 0.000 1.227 565 L HN 0.742 nan 8.230 nan 0.000 0.415 566 T N -1.970 112.566 114.554 -0.029 0.000 2.887 566 T HA 0.489 4.840 4.350 0.000 0.000 0.288 566 T C 0.912 175.604 174.700 -0.015 0.000 1.021 566 T CA -0.227 61.862 62.100 -0.019 0.000 1.000 566 T CB 2.063 70.919 68.868 -0.020 0.000 1.034 566 T HN 0.543 nan 8.240 nan 0.000 0.467 567 K N 1.755 122.148 120.400 -0.011 0.000 2.052 567 K HA 0.013 4.333 4.320 0.000 0.000 0.215 567 K C 1.603 178.196 176.600 -0.012 0.000 1.053 567 K CA 1.812 58.093 56.287 -0.011 0.000 0.934 567 K CB -1.615 30.879 32.500 -0.010 0.000 0.717 567 K HN 1.182 nan 8.250 nan 0.000 0.450 568 G N 0.806 109.599 108.800 -0.012 0.000 2.985 568 G HA2 0.402 4.362 3.960 0.000 0.000 0.282 568 G HA3 0.402 4.362 3.960 0.000 0.000 0.282 568 G C 0.540 175.430 174.900 -0.016 0.000 0.791 568 G CA 0.479 45.572 45.100 -0.013 0.000 1.934 568 G HN 1.037 nan 8.290 nan 0.000 0.563 569 N N 0.287 118.976 118.700 -0.018 0.000 2.245 569 N HA 0.597 5.338 4.740 0.000 0.000 0.269 569 N C 1.226 176.722 175.510 -0.024 0.000 1.278 569 N CA 0.784 53.820 53.050 -0.024 0.000 0.920 569 N CB -0.102 38.370 38.487 -0.024 0.000 1.012 569 N HN 0.901 nan 8.380 nan 0.000 0.467 570 K N 0.035 120.420 120.400 -0.026 0.000 2.525 570 K HA 0.394 4.714 4.320 0.000 0.000 0.262 570 K C 0.613 177.189 176.600 -0.041 0.000 1.049 570 K CA 0.524 56.792 56.287 -0.031 0.000 0.961 570 K CB -0.637 31.845 32.500 -0.030 0.000 1.258 570 K HN 1.071 nan 8.250 nan 0.000 0.501 571 E N -0.270 119.900 120.200 -0.049 0.000 2.383 571 E HA 0.377 4.727 4.350 0.000 0.000 0.264 571 E C -0.699 175.859 176.600 -0.070 0.000 1.050 571 E CA -0.241 56.120 56.400 -0.066 0.000 0.896 571 E CB 0.500 30.153 29.700 -0.078 0.000 0.982 571 E HN 0.443 nan 8.360 nan 0.000 0.424 572 M N 2.576 122.125 119.600 -0.085 0.000 2.321 572 M HA 0.357 4.838 4.480 0.000 0.000 0.315 572 M C -0.549 175.686 176.300 -0.108 0.000 1.052 572 M CA -0.673 54.577 55.300 -0.082 0.000 0.936 572 M CB 2.291 34.848 32.600 -0.072 0.000 1.639 572 M HN 0.354 nan 8.290 nan 0.000 0.433 573 K N 3.341 123.685 120.400 -0.094 0.000 2.130 573 K HA 0.770 5.090 4.320 0.000 0.000 0.268 573 K C -1.198 175.346 176.600 -0.093 0.000 0.983 573 K CA -0.530 55.693 56.287 -0.106 0.000 0.893 573 K CB 1.619 34.068 32.500 -0.086 0.000 1.066 573 K HN 0.597 nan 8.250 nan 0.000 0.450 574 L N 0.676 121.835 121.223 -0.107 0.000 2.370 574 L HA 0.485 4.825 4.340 0.000 0.000 0.266 574 L C -0.138 176.716 176.870 -0.027 0.000 1.002 574 L CA -0.555 54.252 54.840 -0.056 0.000 0.818 574 L CB 2.116 44.152 42.059 -0.039 0.000 1.325 574 L HN 0.640 nan 8.230 nan 0.000 0.418 575 S N -0.724 114.985 115.700 0.016 0.000 2.903 575 S HA 0.380 4.850 4.470 0.000 0.000 0.314 575 S C -1.678 172.974 174.600 0.086 0.000 1.177 575 S CA -0.709 57.508 58.200 0.030 0.000 0.859 575 S CB 1.287 64.490 63.200 0.005 0.000 1.265 575 S HN 0.661 nan 8.310 nan 0.000 0.584 576 D N 1.160 121.619 120.400 0.099 0.000 2.658 576 D HA 0.370 5.011 4.640 0.000 0.000 0.230 576 D C 1.153 177.548 176.300 0.158 0.000 1.118 576 D CA 2.238 56.335 54.000 0.162 0.000 0.848 576 D CB -0.230 40.682 40.800 0.187 0.000 1.160 576 D HN 1.038 nan 8.370 nan 0.000 0.497 577 G N 1.228 110.153 108.800 0.209 0.000 2.175 577 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 577 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 577 G C 0.553 175.565 174.900 0.186 0.000 0.982 577 G CA 0.313 45.537 45.100 0.206 0.000 0.641 577 G HN 0.572 nan 8.290 nan 0.000 0.527 578 S N -0.285 115.512 115.700 0.163 0.000 2.687 578 S HA 0.799 5.269 4.470 0.000 0.000 0.283 578 S C -0.295 174.411 174.600 0.177 0.000 1.170 578 S CA -0.009 58.236 58.200 0.074 0.000 1.008 578 S CB 0.986 64.210 63.200 0.039 0.000 1.026 578 S HN 0.989 nan 8.310 nan 0.000 0.541 579 Y N -0.171 120.175 120.300 0.077 0.000 2.576 579 Y HA 0.867 5.417 4.550 0.000 0.000 0.346 579 Y C -0.921 174.982 175.900 0.004 0.000 1.018 579 Y CA -2.057 55.964 58.100 -0.130 0.000 1.050 579 Y CB 0.623 38.782 38.460 -0.502 0.000 1.280 579 Y HN 0.639 nan 8.280 nan 0.000 0.474 580 F N -1.910 118.129 119.950 0.149 0.000 2.686 580 F HA 0.786 5.313 4.527 0.000 0.000 0.311 580 F C 0.453 176.305 175.800 0.088 0.000 1.128 580 F CA -1.265 56.794 58.000 0.099 0.000 0.946 580 F CB 1.678 40.684 39.000 0.010 0.000 1.336 580 F HN 1.071 nan 8.300 nan 0.000 0.457 581 G N 0.451 109.417 108.800 0.277 0.000 2.157 581 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 581 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 581 G C 0.805 175.664 174.900 -0.069 0.000 0.979 581 G CA 0.395 45.570 45.100 0.125 0.000 0.650 581 G HN 1.133 nan 8.290 nan 0.000 0.529 582 E N 0.779 120.952 120.200 -0.046 0.000 2.208 582 E HA -0.011 4.339 4.350 0.000 0.000 0.193 582 E C 2.417 178.940 176.600 -0.129 0.000 0.988 582 E CA 1.069 57.362 56.400 -0.178 0.000 0.828 582 E CB -0.291 29.441 29.700 0.052 0.000 0.763 582 E HN 0.614 nan 8.360 nan 0.000 0.478 583 I N 1.319 121.880 120.570 -0.016 0.000 2.202 583 I HA -0.198 3.972 4.170 0.000 0.000 0.242 583 I C 2.465 178.567 176.117 -0.025 0.000 1.091 583 I CA 1.106 62.412 61.300 0.010 0.000 1.368 583 I CB -0.292 37.731 38.000 0.040 0.000 1.058 583 I HN 0.019 nan 8.210 nan 0.000 0.410 584 S N 0.862 116.538 115.700 -0.041 0.000 2.382 584 S HA -0.132 4.338 4.470 0.000 0.000 0.228 584 S C 1.913 176.461 174.600 -0.087 0.000 1.027 584 S CA 1.232 59.405 58.200 -0.045 0.000 0.991 584 S CB -0.230 62.950 63.200 -0.033 0.000 0.823 584 S HN 0.202 nan 8.310 nan 0.000 0.469 585 L N 1.079 122.185 121.223 -0.196 0.000 2.093 585 L HA 0.036 4.376 4.340 0.000 0.000 0.208 585 L C 2.022 178.817 176.870 -0.125 0.000 1.085 585 L CA 1.374 56.034 54.840 -0.300 0.000 0.755 585 L CB -0.645 40.925 42.059 -0.815 0.000 0.904 585 L HN 0.299 nan 8.230 nan 0.000 0.435 586 L N -1.489 119.692 121.223 -0.070 0.000 2.095 586 L HA -0.125 4.215 4.340 0.000 0.000 0.204 586 L C 2.300 179.210 176.870 0.066 0.000 1.080 586 L CA 1.663 56.553 54.840 0.084 0.000 0.759 586 L CB -0.708 41.419 42.059 0.113 0.000 0.914 586 L HN 0.436 nan 8.230 nan 0.000 0.439 587 T N -4.486 110.087 114.554 0.032 0.000 3.014 587 T HA 0.112 4.463 4.350 0.000 0.000 0.250 587 T C 1.177 175.891 174.700 0.023 0.000 1.060 587 T CA -0.171 61.948 62.100 0.032 0.000 1.040 587 T CB 0.183 69.067 68.868 0.027 0.000 0.971 587 T HN 0.214 nan 8.240 nan 0.000 0.497 588 R N 0.375 120.882 120.500 0.012 0.000 4.000 588 R HA -0.118 4.223 4.340 0.000 0.000 0.362 588 R C 0.833 177.137 176.300 0.007 0.000 1.183 588 R CA 0.478 56.583 56.100 0.008 0.000 1.011 588 R CB -2.290 28.020 30.300 0.016 0.000 1.501 588 R HN 0.646 nan 8.270 nan 0.000 0.553 589 G N 0.411 109.216 108.800 0.008 0.000 2.616 589 G HA2 0.431 4.391 3.960 0.000 0.000 0.268 589 G HA3 0.431 4.391 3.960 0.000 0.000 0.268 589 G C 0.087 174.990 174.900 0.006 0.000 1.213 589 G CA -0.736 44.369 45.100 0.009 0.000 0.926 589 G HN -0.055 nan 8.290 nan 0.000 0.523 590 R N -0.074 120.430 120.500 0.008 0.000 2.679 590 R HA 0.173 4.513 4.340 0.000 0.000 0.269 590 R C 0.471 176.778 176.300 0.012 0.000 1.076 590 R CA -0.557 55.548 56.100 0.009 0.000 1.160 590 R CB 0.198 30.503 30.300 0.007 0.000 1.054 590 R HN 0.430 nan 8.270 nan 0.000 0.507 591 R N 1.204 121.714 120.500 0.017 0.000 2.537 591 R HA -0.050 4.290 4.340 0.000 0.000 0.281 591 R C 1.134 177.445 176.300 0.018 0.000 0.988 591 R CA 0.509 56.624 56.100 0.025 0.000 1.077 591 R CB -0.269 30.052 30.300 0.035 0.000 0.932 591 R HN 0.784 nan 8.270 nan 0.000 0.409 592 T N -1.306 113.260 114.554 0.020 0.000 3.088 592 T HA 0.306 4.656 4.350 0.000 0.000 0.259 592 T C 0.685 175.389 174.700 0.007 0.000 1.122 592 T CA 0.467 62.575 62.100 0.013 0.000 1.095 592 T CB 0.329 69.207 68.868 0.016 0.000 0.930 592 T HN 0.637 nan 8.240 nan 0.000 0.508 593 A N 0.171 122.996 122.820 0.008 0.000 2.610 593 A HA 0.692 5.013 4.320 0.000 0.000 0.291 593 A C -0.601 176.984 177.584 0.002 0.000 1.086 593 A CA -0.850 51.184 52.037 -0.004 0.000 0.677 593 A CB 1.111 20.097 19.000 -0.025 0.000 1.278 593 A HN 0.178 nan 8.150 nan 0.000 0.414 594 S N -0.597 115.107 115.700 0.007 0.000 2.616 594 S HA 0.634 5.105 4.470 0.000 0.000 0.277 594 S C -0.524 174.020 174.600 -0.092 0.000 1.234 594 S CA -0.408 57.814 58.200 0.037 0.000 1.028 594 S CB 1.290 64.606 63.200 0.192 0.000 0.988 594 S HN 0.897 nan 8.310 nan 0.000 0.522 595 V N 2.966 122.774 119.914 -0.177 0.000 2.525 595 V HA 0.522 4.642 4.120 0.000 0.000 0.299 595 V C -0.131 175.658 176.094 -0.509 0.000 1.034 595 V CA -0.757 61.289 62.300 -0.424 0.000 0.863 595 V CB 1.453 32.867 31.823 -0.682 0.000 0.999 595 V HN 0.794 nan 8.190 nan 0.000 0.423 596 R N 3.635 123.791 120.500 -0.573 0.000 2.494 596 R HA 0.796 5.137 4.340 0.000 0.000 0.305 596 R C -0.168 175.842 176.300 -0.483 0.000 0.959 596 R CA -0.451 55.251 56.100 -0.663 0.000 0.864 596 R CB 1.859 31.656 30.300 -0.838 0.000 1.159 596 R HN 0.825 nan 8.270 nan 0.000 0.446 597 A N 3.315 125.888 122.820 -0.411 0.000 2.454 597 A HA 0.113 4.433 4.320 0.000 0.000 0.260 597 A C -0.017 177.422 177.584 -0.241 0.000 1.106 597 A CA -0.254 51.609 52.037 -0.290 0.000 0.780 597 A CB 0.298 19.175 19.000 -0.206 0.000 1.044 597 A HN 0.893 nan 8.150 nan 0.000 0.498 598 D N 0.618 120.900 120.400 -0.197 0.000 2.262 598 D HA 0.039 4.679 4.640 0.000 0.000 0.212 598 D C 1.186 177.419 176.300 -0.112 0.000 0.964 598 D CA 1.900 55.809 54.000 -0.151 0.000 0.875 598 D CB 0.143 40.863 40.800 -0.132 0.000 0.996 598 D HN 0.722 nan 8.370 nan 0.000 0.497 599 T N -2.764 111.731 114.554 -0.098 0.000 2.910 599 T HA 0.385 4.735 4.350 0.000 0.000 0.287 599 T C -0.087 174.579 174.700 -0.056 0.000 1.050 599 T CA -0.846 61.227 62.100 -0.044 0.000 1.011 599 T CB 0.933 69.792 68.868 -0.014 0.000 1.195 599 T HN -0.134 nan 8.240 nan 0.000 0.540 600 Y N 1.288 121.561 120.300 -0.045 0.000 2.881 600 Y HA 0.242 4.792 4.550 0.000 0.000 0.335 600 Y C 0.900 176.807 175.900 0.011 0.000 1.263 600 Y CA 0.907 58.986 58.100 -0.035 0.000 1.572 600 Y CB 0.125 38.542 38.460 -0.072 0.000 1.237 600 Y HN 0.612 nan 8.280 nan 0.000 0.568 601 S N 5.028 120.825 115.700 0.161 0.000 2.605 601 S HA 0.503 4.973 4.470 0.000 0.000 0.308 601 S C -0.534 174.178 174.600 0.186 0.000 1.113 601 S CA -1.056 57.232 58.200 0.146 0.000 1.049 601 S CB 1.062 64.318 63.200 0.094 0.000 1.001 601 S HN 0.486 nan 8.310 nan 0.000 0.480 602 R N 2.757 123.375 120.500 0.195 0.000 2.204 602 R HA 0.532 4.873 4.340 0.000 0.000 0.341 602 R C -0.779 175.612 176.300 0.151 0.000 1.035 602 R CA -0.167 56.020 56.100 0.146 0.000 0.887 602 R CB 0.422 30.944 30.300 0.369 0.000 1.114 602 R HN 0.483 nan 8.270 nan 0.000 0.473 603 L N 2.675 123.893 121.223 -0.009 0.000 2.323 603 L HA 0.546 4.886 4.340 0.000 0.000 0.265 603 L C -0.907 175.974 176.870 0.018 0.000 1.012 603 L CA -1.231 53.708 54.840 0.165 0.000 0.820 603 L CB 1.466 43.722 42.059 0.329 0.000 1.334 603 L HN 0.442 nan 8.230 nan 0.000 0.427 604 Y N 0.087 120.612 120.300 0.376 0.000 2.331 604 Y HA 0.318 4.868 4.550 0.001 0.000 0.334 604 Y C 0.390 176.477 175.900 0.311 0.000 0.960 604 Y CA -0.624 57.682 58.100 0.343 0.000 1.130 604 Y CB 2.185 40.835 38.460 0.316 0.000 1.164 604 Y HN 0.524 nan 8.280 nan 0.000 0.458 605 S N 3.488 119.368 115.700 0.300 0.000 2.616 605 S HA 0.748 5.218 4.470 0.000 0.000 0.277 605 S C -1.170 173.471 174.600 0.069 0.000 1.234 605 S CA -0.693 57.501 58.200 -0.009 0.000 1.028 605 S CB 1.755 64.857 63.200 -0.163 0.000 0.988 605 S HN 0.557 nan 8.310 nan 0.000 0.522 606 L N 2.543 123.743 121.223 -0.039 0.000 2.406 606 L HA 0.564 4.905 4.340 0.000 0.000 0.272 606 L C 0.052 176.884 176.870 -0.064 0.000 0.980 606 L CA -0.152 54.714 54.840 0.044 0.000 0.831 606 L CB 1.890 44.080 42.059 0.217 0.000 1.253 606 L HN 1.018 nan 8.230 nan 0.000 0.406 607 S N 3.153 118.842 115.700 -0.019 0.000 2.593 607 S HA 0.171 4.641 4.470 0.000 0.000 0.269 607 S C 1.234 175.829 174.600 -0.008 0.000 1.334 607 S CA 0.069 58.249 58.200 -0.034 0.000 1.015 607 S CB 1.413 64.614 63.200 0.002 0.000 0.912 607 S HN 0.749 nan 8.310 nan 0.000 0.541 608 V N 1.228 121.122 119.914 -0.034 0.000 2.392 608 V HA -0.173 3.947 4.120 0.000 0.000 0.249 608 V C 1.781 177.932 176.094 0.096 0.000 1.059 608 V CA 2.537 64.840 62.300 0.005 0.000 1.051 608 V CB -1.008 30.799 31.823 -0.027 0.000 0.658 608 V HN 0.948 nan 8.190 nan 0.000 0.455 609 D N 0.160 120.596 120.400 0.060 0.000 2.117 609 D HA -0.124 4.516 4.640 0.000 0.000 0.198 609 D C 2.041 178.384 176.300 0.072 0.000 0.982 609 D CA 1.393 55.430 54.000 0.061 0.000 0.828 609 D CB -0.418 40.406 40.800 0.039 0.000 0.967 609 D HN 0.461 nan 8.370 nan 0.000 0.464 610 N N 0.055 118.800 118.700 0.075 0.000 2.188 610 N HA -0.127 4.614 4.740 0.000 0.000 0.184 610 N C 1.681 177.255 175.510 0.107 0.000 1.018 610 N CA 0.271 53.365 53.050 0.074 0.000 0.858 610 N CB -0.506 38.017 38.487 0.060 0.000 0.989 610 N HN 0.184 nan 8.380 nan 0.000 0.426 611 F N 2.057 121.983 119.950 -0.041 0.000 2.095 611 F HA -0.167 4.360 4.527 0.000 0.000 0.298 611 F C 1.836 177.615 175.800 -0.035 0.000 1.104 611 F CA 1.612 59.567 58.000 -0.075 0.000 1.232 611 F CB -0.466 38.442 39.000 -0.153 0.000 0.987 611 F HN 0.056 nan 8.300 nan 0.000 0.475 612 N N -0.347 118.402 118.700 0.082 0.000 2.188 612 N HA -0.190 4.551 4.740 0.000 0.000 0.184 612 N C 1.875 177.365 175.510 -0.034 0.000 1.018 612 N CA 0.988 54.027 53.050 -0.018 0.000 0.858 612 N CB -0.269 38.259 38.487 0.068 0.000 0.989 612 N HN 0.470 nan 8.380 nan 0.000 0.426 613 E N 0.875 121.078 120.200 0.006 0.000 2.051 613 E HA -0.162 4.188 4.350 0.000 0.000 0.192 613 E C 1.783 178.397 176.600 0.024 0.000 0.991 613 E CA 1.041 57.449 56.400 0.013 0.000 0.799 613 E CB 0.123 29.838 29.700 0.026 0.000 0.748 613 E HN 0.082 nan 8.360 nan 0.000 0.449 614 V N 1.417 121.351 119.914 0.033 0.000 2.343 614 V HA -0.256 3.864 4.120 0.000 0.000 0.247 614 V C 2.402 178.603 176.094 0.178 0.000 1.051 614 V CA 1.479 63.852 62.300 0.122 0.000 1.036 614 V CB -0.390 31.486 31.823 0.089 0.000 0.654 614 V HN 0.361 nan 8.190 nan 0.000 0.451 615 L N -0.520 120.706 121.223 0.004 0.000 2.376 615 L HA -0.079 4.261 4.340 0.000 0.000 0.219 615 L C 2.437 179.304 176.870 -0.006 0.000 1.133 615 L CA 0.938 55.770 54.840 -0.013 0.000 0.816 615 L CB -0.549 41.364 42.059 -0.243 0.000 0.933 615 L HN 0.416 nan 8.230 nan 0.000 0.449 616 E N 0.253 120.444 120.200 -0.016 0.000 2.106 616 E HA -0.263 4.087 4.350 0.000 0.000 0.192 616 E C 1.909 178.475 176.600 -0.058 0.000 0.984 616 E CA 1.141 57.524 56.400 -0.028 0.000 0.806 616 E CB 0.088 29.774 29.700 -0.022 0.000 0.750 616 E HN 0.477 nan 8.360 nan 0.000 0.458 617 E N -0.230 119.932 120.200 -0.064 0.000 2.158 617 E HA -0.095 4.256 4.350 0.000 0.000 0.191 617 E C -0.127 176.162 176.600 -0.517 0.000 0.982 617 E CA 0.567 56.809 56.400 -0.264 0.000 0.823 617 E CB 0.333 29.880 29.700 -0.255 0.000 0.766 617 E HN 0.202 nan 8.360 nan 0.000 0.468 618 Y N 0.010 120.346 120.300 0.060 0.000 2.562 618 Y HA 0.258 4.809 4.550 0.000 0.000 0.363 618 Y C -1.944 173.939 175.900 -0.028 0.000 0.991 618 Y CA -2.095 56.025 58.100 0.032 0.000 1.121 618 Y CB 1.243 39.771 38.460 0.114 0.000 1.159 618 Y HN 0.115 nan 8.280 nan 0.000 0.651 619 P HA -0.179 nan 4.420 nan 0.000 0.218 619 P C 1.434 178.737 177.300 0.006 0.000 1.149 619 P CA 1.496 64.600 63.100 0.007 0.000 0.817 619 P CB 0.398 32.090 31.700 -0.014 0.000 0.785 620 M N -1.804 117.794 119.600 -0.003 0.000 2.476 620 M HA 0.039 4.520 4.480 0.000 0.000 0.262 620 M C 1.784 178.050 176.300 -0.056 0.000 1.079 620 M CA 0.931 56.218 55.300 -0.022 0.000 1.104 620 M CB -1.228 31.357 32.600 -0.025 0.000 1.409 620 M HN -0.040 nan 8.290 nan 0.000 0.467 621 M N -0.855 118.684 119.600 -0.102 0.000 2.557 621 M HA -0.073 4.408 4.480 0.000 0.000 0.259 621 M C 1.947 178.268 176.300 0.035 0.000 1.086 621 M CA 0.898 56.078 55.300 -0.200 0.000 1.096 621 M CB -1.256 30.985 32.600 -0.598 0.000 1.424 621 M HN 0.290 nan 8.290 nan 0.000 0.488 622 R N 0.417 120.973 120.500 0.093 0.000 2.127 622 R HA -0.169 4.172 4.340 0.000 0.000 0.238 622 R C 2.289 178.710 176.300 0.203 0.000 1.134 622 R CA 1.476 57.693 56.100 0.194 0.000 0.975 622 R CB -0.154 30.197 30.300 0.085 0.000 0.865 622 R HN 0.284 nan 8.270 nan 0.000 0.447 623 R N -0.050 120.500 120.500 0.083 0.000 2.105 623 R HA -0.144 4.196 4.340 0.000 0.000 0.239 623 R C 2.056 178.378 176.300 0.037 0.000 1.135 623 R CA 1.503 57.637 56.100 0.056 0.000 0.967 623 R CB -0.282 30.026 30.300 0.012 0.000 0.861 623 R HN 0.316 nan 8.270 nan 0.000 0.442 624 A N 0.329 123.121 122.820 -0.047 0.000 1.908 624 A HA -0.172 4.149 4.320 0.000 0.000 0.218 624 A C 1.894 179.414 177.584 -0.107 0.000 1.181 624 A CA 1.405 53.349 52.037 -0.155 0.000 0.627 624 A CB -0.696 18.093 19.000 -0.352 0.000 0.818 624 A HN 0.374 nan 8.150 nan 0.000 0.445 625 F N -0.003 120.038 119.950 0.153 0.000 2.186 625 F HA -0.053 4.475 4.527 0.000 0.000 0.299 625 F C 2.409 178.317 175.800 0.180 0.000 1.090 625 F CA 1.526 59.657 58.000 0.219 0.000 1.307 625 F CB -0.477 38.677 39.000 0.258 0.000 1.019 625 F HN 0.279 nan 8.300 nan 0.000 0.489 626 E N -0.343 120.035 120.200 0.297 0.000 2.072 626 E HA -0.151 4.200 4.350 0.000 0.000 0.191 626 E C 2.142 178.821 176.600 0.131 0.000 0.985 626 E CA 1.737 58.253 56.400 0.194 0.000 0.801 626 E CB -0.327 29.462 29.700 0.147 0.000 0.750 626 E HN 0.271 nan 8.360 nan 0.000 0.452 627 T N 0.649 115.262 114.554 0.098 0.000 2.720 627 T HA -0.139 4.212 4.350 0.000 0.000 0.268 627 T C 2.049 176.785 174.700 0.060 0.000 1.037 627 T CA 1.056 63.191 62.100 0.058 0.000 1.144 627 T CB -0.184 68.700 68.868 0.026 0.000 0.864 627 T HN -0.021 nan 8.240 nan 0.000 0.444 628 V N 1.531 121.497 119.914 0.087 0.000 2.358 628 V HA -0.148 3.972 4.120 0.000 0.000 0.246 628 V C 2.858 179.005 176.094 0.089 0.000 1.047 628 V CA 1.670 64.013 62.300 0.071 0.000 1.035 628 V CB -1.166 30.712 31.823 0.093 0.000 0.658 628 V HN 0.525 nan 8.190 nan 0.000 0.452 629 A N -0.065 122.841 122.820 0.142 0.000 1.877 629 A HA -0.196 4.125 4.320 0.000 0.000 0.216 629 A C 2.176 179.804 177.584 0.074 0.000 1.186 629 A CA 2.034 54.142 52.037 0.118 0.000 0.620 629 A CB -0.574 18.510 19.000 0.139 0.000 0.822 629 A HN 0.501 nan 8.150 nan 0.000 0.443 630 I N -0.110 120.501 120.570 0.069 0.000 2.226 630 I HA -0.247 3.923 4.170 0.000 0.000 0.245 630 I C 1.823 177.959 176.117 0.032 0.000 1.100 630 I CA 1.541 62.870 61.300 0.047 0.000 1.374 630 I CB -0.428 37.598 38.000 0.044 0.000 1.057 630 I HN 0.242 nan 8.210 nan 0.000 0.413 631 D N 0.592 121.009 120.400 0.028 0.000 2.144 631 D HA -0.133 4.507 4.640 0.000 0.000 0.199 631 D C 2.359 178.665 176.300 0.009 0.000 0.984 631 D CA 1.127 55.135 54.000 0.013 0.000 0.834 631 D CB -0.157 40.645 40.800 0.004 0.000 0.955 631 D HN 0.290 nan 8.370 nan 0.000 0.465 632 R N -0.101 120.409 120.500 0.016 0.000 2.073 632 R HA 0.083 4.423 4.340 0.000 0.000 0.229 632 R C 2.487 178.795 176.300 0.012 0.000 1.120 632 R CA 0.415 56.521 56.100 0.011 0.000 0.967 632 R CB -0.222 30.090 30.300 0.019 0.000 0.862 632 R HN 0.184 nan 8.270 nan 0.000 0.436 633 L N 0.501 121.737 121.223 0.021 0.000 2.131 633 L HA -0.189 4.151 4.340 0.000 0.000 0.210 633 L C 2.021 178.898 176.870 0.012 0.000 1.092 633 L CA 1.271 56.122 54.840 0.018 0.000 0.759 633 L CB -0.388 41.686 42.059 0.025 0.000 0.903 633 L HN 0.180 nan 8.230 nan 0.000 0.435 634 D N 0.060 120.467 120.400 0.011 0.000 2.117 634 D HA -0.199 4.441 4.640 0.000 0.000 0.197 634 D C 2.411 178.712 176.300 0.001 0.000 0.987 634 D CA 1.750 55.754 54.000 0.006 0.000 0.829 634 D CB 0.236 41.040 40.800 0.006 0.000 0.961 634 D HN 0.132 nan 8.370 nan 0.000 0.460 635 R N 0.561 121.060 120.500 -0.001 0.000 2.066 635 R HA 0.120 4.460 4.340 0.000 0.000 0.232 635 R C 1.790 178.085 176.300 -0.007 0.000 1.131 635 R CA 1.549 57.645 56.100 -0.006 0.000 0.955 635 R CB -1.603 28.691 30.300 -0.011 0.000 0.851 635 R HN 0.573 nan 8.270 nan 0.000 0.432 636 I N 0.000 120.567 120.570 -0.005 0.000 2.984 636 I HA 0.000 4.170 4.170 0.000 0.000 0.288 636 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 636 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 636 I HN 0.000 nan 8.210 nan 0.000 0.494