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 3gab_1_A DATA FIRST_RESID 435 DATA SEQUENCE RVPIMYPIGQ MHGTYILAQN ENGLYIIDQH AAQERIKYEY FREKVGEXXP DATA SEQUENCE EVQEMIVPLT FHYSTNEALI IEQHKQELES VGVFLESFGS NSYIVRCHPA DATA SEQUENCE WFPKGEEAEL IEEIIQQVLD SKNIDIKKLR EEAAIMMSCK XXXXXNRHLR DATA SEQUENCE NDEIKALLDD LRSTSDPFTC PHGRPIIIHH STYEMEKMFK 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 435 R HA 0.000 nan 4.340 nan 0.000 0.208 435 R C 0.000 176.301 176.300 0.002 0.000 0.893 435 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 435 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 436 V N 4.737 124.621 119.914 -0.049 0.000 2.481 436 V HA 0.714 4.834 4.120 0.000 0.000 0.286 436 V C -1.707 174.334 176.094 -0.087 0.000 1.042 436 V CA -1.890 60.375 62.300 -0.060 0.000 0.928 436 V CB 1.927 33.645 31.823 -0.176 0.000 0.986 436 V HN 0.880 nan 8.190 nan 0.000 0.462 437 P HA 0.266 nan 4.420 nan 0.000 0.271 437 P C -0.436 176.709 177.300 -0.258 0.000 1.216 437 P CA -0.101 62.912 63.100 -0.145 0.000 0.771 437 P CB 0.575 32.194 31.700 -0.135 0.000 0.864 438 I N 4.093 124.515 120.570 -0.246 0.000 2.533 438 I HA 0.123 4.293 4.170 0.000 0.000 0.284 438 I C 1.085 176.866 176.117 -0.560 0.000 1.109 438 I CA 0.234 61.317 61.300 -0.362 0.000 1.412 438 I CB -0.170 37.645 38.000 -0.308 0.000 1.396 438 I HN 0.262 nan 8.210 nan 0.000 0.543 439 M N 5.760 124.982 119.600 -0.630 0.000 2.457 439 M HA 0.531 5.011 4.480 0.000 0.000 0.300 439 M C -1.860 174.098 176.300 -0.570 0.000 1.141 439 M CA -0.842 54.083 55.300 -0.624 0.000 0.901 439 M CB 1.992 34.256 32.600 -0.559 0.000 1.687 439 M HN 0.238 nan 8.290 nan 0.000 0.449 440 Y N 0.594 120.882 120.300 -0.020 0.000 2.323 440 Y HA 0.584 5.135 4.550 0.000 0.000 0.331 440 Y C -2.407 173.506 175.900 0.022 0.000 1.092 440 Y CA -2.289 55.812 58.100 0.001 0.000 1.150 440 Y CB 0.596 39.064 38.460 0.013 0.000 1.200 440 Y HN 0.481 nan 8.280 nan 0.000 0.472 441 P HA 0.120 nan 4.420 nan 0.000 0.268 441 P C 0.115 177.482 177.300 0.111 0.000 1.205 441 P CA 0.393 63.553 63.100 0.099 0.000 0.771 441 P CB 0.924 32.666 31.700 0.070 0.000 0.858 442 I N 0.625 121.254 120.570 0.100 0.000 3.616 442 I HA 0.319 4.489 4.170 0.000 0.000 0.296 442 I C 1.227 177.388 176.117 0.073 0.000 1.226 442 I CA 0.597 61.951 61.300 0.089 0.000 1.394 442 I CB 0.027 38.084 38.000 0.095 0.000 1.171 442 I HN 0.552 nan 8.210 nan 0.000 0.442 443 G N 0.748 109.590 108.800 0.071 0.000 2.352 443 G HA2 0.317 4.277 3.960 0.000 0.000 0.283 443 G HA3 0.317 4.277 3.960 0.000 0.000 0.283 443 G C -1.820 173.117 174.900 0.062 0.000 1.308 443 G CA -0.396 44.743 45.100 0.065 0.000 0.892 443 G HN 0.184 nan 8.290 nan 0.000 0.504 444 Q N -1.608 118.229 119.800 0.061 0.000 2.882 444 Q HA 0.890 5.230 4.340 0.000 0.000 0.315 444 Q C -0.361 175.680 176.000 0.070 0.000 1.004 444 Q CA -0.851 54.982 55.803 0.050 0.000 0.777 444 Q CB 1.751 30.490 28.738 0.001 0.000 1.506 444 Q HN 1.645 nan 8.270 nan 0.000 0.489 445 M N -1.762 117.875 119.600 0.063 0.000 2.414 445 M HA 0.530 5.010 4.480 0.000 0.000 0.287 445 M C -1.053 175.349 176.300 0.170 0.000 1.181 445 M CA -0.569 54.816 55.300 0.141 0.000 0.933 445 M CB 2.002 34.667 32.600 0.108 0.000 1.732 445 M HN 0.857 nan 8.290 nan 0.000 0.486 446 H N 0.414 119.477 119.070 -0.011 0.000 3.366 446 H HA -0.187 4.369 4.556 0.000 0.000 0.233 446 H C 1.106 176.298 175.328 -0.227 0.000 1.102 446 H CA 1.233 57.281 56.048 0.000 0.000 1.184 446 H CB -1.243 28.568 29.762 0.081 0.000 1.216 446 H HN 1.587 nan 8.280 nan 0.000 0.317 447 G N -0.123 108.337 108.800 -0.567 0.000 2.168 447 G HA2 -0.396 3.564 3.960 0.000 0.000 0.257 447 G HA3 -0.396 3.564 3.960 0.000 0.000 0.257 447 G C 0.963 175.767 174.900 -0.160 0.000 0.997 447 G CA 1.857 46.614 45.100 -0.571 0.000 0.708 447 G HN 0.864 nan 8.290 nan 0.000 0.520 448 T N -4.760 109.700 114.554 -0.157 0.000 3.010 448 T HA 0.449 4.799 4.350 0.000 0.000 0.252 448 T C 0.489 174.917 174.700 -0.452 0.000 0.963 448 T CA 0.428 62.371 62.100 -0.261 0.000 0.952 448 T CB 0.651 69.264 68.868 -0.425 0.000 1.182 448 T HN 0.378 nan 8.240 nan 0.000 0.495 449 Y N 0.808 121.097 120.300 -0.020 0.000 2.364 449 Y HA 0.712 5.262 4.550 0.000 0.000 0.340 449 Y C -0.221 175.661 175.900 -0.031 0.000 0.975 449 Y CA -1.962 56.123 58.100 -0.025 0.000 1.089 449 Y CB 1.360 39.796 38.460 -0.040 0.000 1.192 449 Y HN 0.132 nan 8.280 nan 0.000 0.454 450 I N 4.533 125.189 120.570 0.143 0.000 2.412 450 I HA 0.385 4.555 4.170 0.000 0.000 0.296 450 I C -0.872 175.307 176.117 0.102 0.000 0.987 450 I CA -0.721 60.628 61.300 0.083 0.000 1.180 450 I CB 1.369 39.392 38.000 0.039 0.000 1.340 450 I HN 0.385 nan 8.210 nan 0.000 0.455 451 L N 6.233 127.510 121.223 0.090 0.000 2.333 451 L HA 0.804 5.144 4.340 0.000 0.000 0.280 451 L C -0.221 176.717 176.870 0.113 0.000 1.004 451 L CA -0.330 54.571 54.840 0.102 0.000 0.820 451 L CB 1.638 43.751 42.059 0.089 0.000 1.247 451 L HN 0.678 nan 8.230 nan 0.000 0.416 452 A N 3.342 126.255 122.820 0.154 0.000 2.569 452 A HA 0.929 5.249 4.320 0.000 0.000 0.290 452 A C -1.492 176.258 177.584 0.278 0.000 1.136 452 A CA -0.525 51.611 52.037 0.164 0.000 0.710 452 A CB 2.288 21.338 19.000 0.082 0.000 1.303 452 A HN 0.643 nan 8.150 nan 0.000 0.413 453 Q N -0.135 119.832 119.800 0.278 0.000 2.482 453 Q HA 0.716 5.056 4.340 0.000 0.000 0.286 453 Q C -0.986 175.231 176.000 0.361 0.000 1.007 453 Q CA -0.568 55.460 55.803 0.375 0.000 0.801 453 Q CB 1.351 30.246 28.738 0.262 0.000 1.455 453 Q HN 0.973 nan 8.270 nan 0.000 0.398 454 N N -1.275 117.673 118.700 0.413 0.000 3.344 454 N HA 0.256 4.996 4.740 0.000 0.000 0.296 454 N C -0.290 175.393 175.510 0.288 0.000 1.571 454 N CA -0.699 52.560 53.050 0.349 0.000 0.844 454 N CB 0.159 38.773 38.487 0.213 0.000 1.718 454 N HN 0.651 nan 8.380 nan 0.000 0.589 455 E N -0.748 119.589 120.200 0.229 0.000 2.333 455 E HA -0.083 4.267 4.350 0.000 0.000 0.198 455 E C 0.110 176.814 176.600 0.174 0.000 1.007 455 E CA 0.816 57.318 56.400 0.169 0.000 0.845 455 E CB -0.321 29.457 29.700 0.130 0.000 0.766 455 E HN 0.397 nan 8.360 nan 0.000 0.507 456 N N -0.061 118.774 118.700 0.225 0.000 2.416 456 N HA 0.016 4.756 4.740 0.000 0.000 0.177 456 N C 0.946 176.621 175.510 0.275 0.000 1.036 456 N CA 1.028 54.217 53.050 0.233 0.000 0.901 456 N CB 0.960 39.579 38.487 0.219 0.000 0.976 456 N HN 0.227 nan 8.380 nan 0.000 0.444 457 G N -0.120 108.834 108.800 0.257 0.000 2.247 457 G HA2 0.014 3.974 3.960 0.000 0.000 0.229 457 G HA3 0.014 3.974 3.960 0.000 0.000 0.229 457 G C -1.864 173.083 174.900 0.078 0.000 1.345 457 G CA -0.648 44.538 45.100 0.144 0.000 1.100 457 G HN 0.168 nan 8.290 nan 0.000 0.473 458 L N 0.441 121.626 121.223 -0.063 0.000 2.325 458 L HA 0.864 5.204 4.340 0.000 0.000 0.279 458 L C -1.142 175.590 176.870 -0.230 0.000 1.054 458 L CA -1.123 53.703 54.840 -0.023 0.000 0.804 458 L CB 0.967 43.052 42.059 0.042 0.000 1.200 458 L HN 0.553 nan 8.230 nan 0.000 0.436 459 Y N 4.853 125.226 120.300 0.121 0.000 2.425 459 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 459 Y C -0.390 175.526 175.900 0.026 0.000 0.969 459 Y CA -0.692 57.455 58.100 0.079 0.000 1.052 459 Y CB 1.585 40.089 38.460 0.074 0.000 1.215 459 Y HN 0.367 nan 8.280 nan 0.000 0.451 460 I N 4.891 125.528 120.570 0.111 0.000 2.465 460 I HA 0.515 4.685 4.170 0.000 0.000 0.291 460 I C -1.147 175.042 176.117 0.120 0.000 1.014 460 I CA -0.785 60.564 61.300 0.082 0.000 1.093 460 I CB 1.696 39.688 38.000 -0.014 0.000 1.267 460 I HN 0.395 nan 8.210 nan 0.000 0.431 461 I N 4.380 125.037 120.570 0.145 0.000 2.545 461 I HA 0.234 4.404 4.170 0.000 0.000 0.292 461 I C -0.336 175.880 176.117 0.166 0.000 1.040 461 I CA -0.401 60.981 61.300 0.136 0.000 1.068 461 I CB 1.794 39.843 38.000 0.081 0.000 1.251 461 I HN 0.420 nan 8.210 nan 0.000 0.424 462 D N 4.888 125.381 120.400 0.154 0.000 2.374 462 D HA 0.058 4.698 4.640 0.000 0.000 0.240 462 D C 1.166 177.471 176.300 0.008 0.000 1.229 462 D CA -0.086 53.971 54.000 0.095 0.000 0.895 462 D CB 0.955 41.823 40.800 0.114 0.000 1.046 462 D HN 0.664 nan 8.370 nan 0.000 0.498 463 Q N 3.355 123.110 119.800 -0.076 0.000 2.226 463 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 463 Q C 0.683 176.562 176.000 -0.201 0.000 0.975 463 Q CA 1.183 56.892 55.803 -0.157 0.000 0.866 463 Q CB -0.143 28.448 28.738 -0.244 0.000 0.915 463 Q HN 0.580 nan 8.270 nan 0.000 0.440 464 H N 0.285 119.325 119.070 -0.051 0.000 2.403 464 H HA 0.154 4.710 4.556 0.000 0.000 0.298 464 H C 2.183 177.510 175.328 -0.002 0.000 1.059 464 H CA 1.189 57.219 56.048 -0.030 0.000 1.363 464 H CB 0.066 29.798 29.762 -0.049 0.000 1.410 464 H HN 0.494 nan 8.280 nan 0.000 0.528 465 A N 1.234 124.120 122.820 0.111 0.000 1.969 465 A HA -0.039 4.281 4.320 0.000 0.000 0.218 465 A C 2.625 180.245 177.584 0.059 0.000 1.169 465 A CA 1.430 53.518 52.037 0.086 0.000 0.635 465 A CB -0.568 18.481 19.000 0.081 0.000 0.810 465 A HN 0.407 nan 8.150 nan 0.000 0.445 466 A N -0.758 122.081 122.820 0.033 0.000 1.897 466 A HA -0.150 4.170 4.320 0.000 0.000 0.215 466 A C 2.093 179.684 177.584 0.011 0.000 1.181 466 A CA 1.481 53.524 52.037 0.010 0.000 0.620 466 A CB -0.491 18.501 19.000 -0.014 0.000 0.821 466 A HN 0.616 nan 8.150 nan 0.000 0.443 467 Q N -0.491 119.314 119.800 0.009 0.000 2.170 467 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 467 Q C 1.871 177.913 176.000 0.071 0.000 0.976 467 Q CA 1.582 57.398 55.803 0.022 0.000 0.858 467 Q CB -0.121 28.622 28.738 0.009 0.000 0.907 467 Q HN 0.765 nan 8.270 nan 0.000 0.433 468 E N 0.144 120.398 120.200 0.091 0.000 2.107 468 E HA -0.170 4.180 4.350 0.000 0.000 0.191 468 E C 1.952 178.635 176.600 0.139 0.000 0.982 468 E CA 0.622 57.095 56.400 0.123 0.000 0.809 468 E CB 0.050 29.818 29.700 0.113 0.000 0.756 468 E HN 0.059 nan 8.360 nan 0.000 0.459 469 R N 1.466 122.023 120.500 0.095 0.000 2.092 469 R HA -0.075 4.265 4.340 0.000 0.000 0.231 469 R C 1.791 178.177 176.300 0.144 0.000 1.119 469 R CA 1.244 57.410 56.100 0.108 0.000 0.970 469 R CB -0.451 29.877 30.300 0.046 0.000 0.864 469 R HN 0.162 nan 8.270 nan 0.000 0.440 470 I N 0.226 120.848 120.570 0.087 0.000 2.233 470 I HA -0.167 4.003 4.170 0.000 0.000 0.243 470 I C 2.101 178.264 176.117 0.077 0.000 1.093 470 I CA 1.313 62.644 61.300 0.051 0.000 1.380 470 I CB -0.191 37.810 38.000 0.002 0.000 1.067 470 I HN 0.138 nan 8.210 nan 0.000 0.413 471 K N -0.138 120.336 120.400 0.123 0.000 2.211 471 K HA -0.201 4.119 4.320 0.000 0.000 0.203 471 K C 2.138 178.946 176.600 0.347 0.000 1.050 471 K CA 1.231 57.630 56.287 0.187 0.000 0.945 471 K CB -0.227 32.436 32.500 0.272 0.000 0.732 471 K HN 0.253 nan 8.250 nan 0.000 0.451 472 Y N 2.485 122.896 120.300 0.185 0.000 2.114 472 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 472 Y C 1.727 177.689 175.900 0.104 0.000 1.143 472 Y CA 1.621 59.817 58.100 0.160 0.000 1.135 472 Y CB -0.128 38.365 38.460 0.056 0.000 0.980 472 Y HN 0.041 nan 8.280 nan 0.000 0.499 473 E N -1.219 118.931 120.200 -0.083 0.000 2.333 473 E HA -0.247 4.103 4.350 0.000 0.000 0.198 473 E C 1.736 178.204 176.600 -0.219 0.000 1.007 473 E CA 1.122 57.382 56.400 -0.232 0.000 0.845 473 E CB -0.391 29.276 29.700 -0.055 0.000 0.766 473 E HN 0.685 nan 8.360 nan 0.000 0.507 474 Y N 0.115 120.247 120.300 -0.279 0.000 2.153 474 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 474 Y C 1.706 177.313 175.900 -0.489 0.000 1.127 474 Y CA 1.438 59.299 58.100 -0.399 0.000 1.131 474 Y CB -0.274 37.883 38.460 -0.504 0.000 0.995 474 Y HN -0.111 nan 8.280 nan 0.000 0.505 475 F N 0.460 120.227 119.950 -0.305 0.000 2.259 475 F HA 0.021 4.548 4.527 0.000 0.000 0.298 475 F C 2.665 178.166 175.800 -0.497 0.000 1.088 475 F CA 1.366 59.104 58.000 -0.435 0.000 1.358 475 F CB -0.593 38.348 39.000 -0.099 0.000 1.040 475 F HN -0.019 nan 8.300 nan 0.000 0.505 476 R N 0.774 121.056 120.500 -0.363 0.000 2.120 476 R HA -0.181 4.159 4.340 0.000 0.000 0.234 476 R C 2.143 178.229 176.300 -0.356 0.000 1.123 476 R CA 1.655 57.489 56.100 -0.443 0.000 0.975 476 R CB -0.308 29.491 30.300 -0.835 0.000 0.866 476 R HN 0.358 nan 8.270 nan 0.000 0.446 477 E N 0.260 120.212 120.200 -0.414 0.000 2.051 477 E HA -0.129 4.221 4.350 0.000 0.000 0.189 477 E C 1.641 177.971 176.600 -0.449 0.000 0.979 477 E CA 0.627 56.806 56.400 -0.369 0.000 0.803 477 E CB 0.175 29.663 29.700 -0.353 0.000 0.761 477 E HN 0.115 nan 8.360 nan 0.000 0.451 478 K N 0.563 120.520 120.400 -0.739 0.000 2.127 478 K HA -0.148 4.172 4.320 0.000 0.000 0.208 478 K C 2.168 178.356 176.600 -0.687 0.000 1.047 478 K CA 0.914 56.556 56.287 -1.075 0.000 0.927 478 K CB -0.614 30.650 32.500 -2.060 0.000 0.716 478 K HN 0.127 nan 8.250 nan 0.000 0.450 479 V N 0.516 120.172 119.914 -0.431 0.000 2.427 479 V HA -0.136 3.984 4.120 0.000 0.000 0.248 479 V C 2.349 178.439 176.094 -0.007 0.000 1.051 479 V CA 2.018 64.295 62.300 -0.038 0.000 1.048 479 V CB -0.777 31.055 31.823 0.014 0.000 0.666 479 V HN 0.421 nan 8.190 nan 0.000 0.456 480 G N 0.552 109.297 108.800 -0.092 0.000 2.535 480 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 480 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 480 G C 0.609 175.497 174.900 -0.019 0.000 1.122 480 G CA 0.588 45.656 45.100 -0.053 0.000 0.769 480 G HN 0.691 nan 8.290 nan 0.000 0.549 485 E N 1.742 122.032 120.200 0.150 0.000 1.964 485 E HA 0.318 4.668 4.350 0.000 0.000 0.264 485 E C 0.553 177.124 176.600 -0.049 0.000 1.120 485 E CA -0.672 55.770 56.400 0.071 0.000 1.061 485 E CB 0.655 30.451 29.700 0.160 0.000 1.190 485 E HN 0.344 nan 8.360 nan 0.000 0.459 486 V N 0.601 120.455 119.914 -0.099 0.000 2.686 486 V HA 0.358 4.478 4.120 0.000 0.000 0.295 486 V C -0.048 175.917 176.094 -0.215 0.000 1.057 486 V CA -0.695 61.488 62.300 -0.195 0.000 1.012 486 V CB 1.248 32.920 31.823 -0.252 0.000 1.006 486 V HN 0.551 nan 8.190 nan 0.000 0.477 487 Q N 1.784 121.390 119.800 -0.323 0.000 2.552 487 Q HA 0.608 4.948 4.340 0.000 0.000 0.289 487 Q C -0.656 175.126 176.000 -0.364 0.000 1.097 487 Q CA -0.881 54.739 55.803 -0.305 0.000 0.812 487 Q CB 2.242 30.802 28.738 -0.298 0.000 1.460 487 Q HN 0.890 nan 8.270 nan 0.000 0.452 488 E N 1.321 121.370 120.200 -0.253 0.000 2.249 488 E HA 0.257 4.607 4.350 0.000 0.000 0.280 488 E C -0.715 175.783 176.600 -0.171 0.000 1.016 488 E CA -0.552 55.733 56.400 -0.193 0.000 0.830 488 E CB 1.022 30.654 29.700 -0.114 0.000 1.081 488 E HN 0.579 nan 8.360 nan 0.000 0.395 489 M N 5.082 124.627 119.600 -0.092 0.000 2.217 489 M HA 0.078 4.558 4.480 0.000 0.000 0.352 489 M C 1.103 177.411 176.300 0.013 0.000 1.376 489 M CA 0.107 55.432 55.300 0.041 0.000 1.107 489 M CB 0.677 33.340 32.600 0.106 0.000 1.723 489 M HN 0.687 nan 8.290 nan 0.000 0.461 490 I N 2.299 122.891 120.570 0.035 0.000 2.226 490 I HA -0.131 4.039 4.170 0.000 0.000 0.245 490 I C 0.603 176.721 176.117 0.001 0.000 1.100 490 I CA 0.910 62.218 61.300 0.013 0.000 1.374 490 I CB -0.155 37.859 38.000 0.024 0.000 1.057 490 I HN 0.381 nan 8.210 nan 0.000 0.413 491 V N 2.674 122.592 119.914 0.008 0.000 2.289 491 V HA 0.303 4.423 4.120 0.000 0.000 0.272 491 V C -2.269 173.807 176.094 -0.030 0.000 1.026 491 V CA -1.469 60.821 62.300 -0.017 0.000 0.807 491 V CB 0.595 32.407 31.823 -0.018 0.000 1.044 491 V HN 0.012 nan 8.190 nan 0.000 0.443 492 P HA 0.258 nan 4.420 nan 0.000 0.270 492 P C -0.576 176.640 177.300 -0.141 0.000 1.223 492 P CA 0.001 63.057 63.100 -0.075 0.000 0.785 492 P CB 0.725 32.368 31.700 -0.095 0.000 0.923 493 L N 0.794 121.904 121.223 -0.187 0.000 2.330 493 L HA 0.619 4.959 4.340 0.000 0.000 0.271 493 L C 0.299 176.880 176.870 -0.482 0.000 1.013 493 L CA -0.617 53.998 54.840 -0.376 0.000 0.816 493 L CB 1.910 43.685 42.059 -0.473 0.000 1.287 493 L HN 0.367 nan 8.230 nan 0.000 0.435 494 T N -1.548 112.632 114.554 -0.623 0.000 2.812 494 T HA 0.673 5.023 4.350 0.000 0.000 0.282 494 T C -0.826 173.421 174.700 -0.756 0.000 0.990 494 T CA -0.512 61.250 62.100 -0.563 0.000 0.960 494 T CB 1.025 69.647 68.868 -0.410 0.000 0.948 494 T HN 0.112 nan 8.240 nan 0.000 0.438 495 F N 2.078 121.847 119.950 -0.302 0.000 2.482 495 F HA 0.446 4.973 4.527 0.000 0.000 0.331 495 F C 0.476 175.919 175.800 -0.595 0.000 1.115 495 F CA -0.951 56.802 58.000 -0.413 0.000 0.955 495 F CB 1.637 40.552 39.000 -0.143 0.000 1.136 495 F HN 0.595 nan 8.300 nan 0.000 0.452 496 H N 4.049 122.999 119.070 -0.200 0.000 2.587 496 H HA 0.359 4.915 4.556 0.000 0.000 0.325 496 H C -1.153 173.986 175.328 -0.315 0.000 1.012 496 H CA -0.556 55.404 56.048 -0.147 0.000 1.213 496 H CB 1.010 30.747 29.762 -0.041 0.000 1.431 496 H HN 0.545 nan 8.280 nan 0.000 0.492 497 Y N 0.085 120.553 120.300 0.279 0.000 2.587 497 Y HA 0.231 4.781 4.550 0.000 0.000 0.337 497 Y C 1.064 177.052 175.900 0.146 0.000 1.065 497 Y CA -0.975 57.238 58.100 0.190 0.000 1.126 497 Y CB 1.169 39.736 38.460 0.179 0.000 1.279 497 Y HN 0.523 nan 8.280 nan 0.000 0.489 498 S N -1.030 114.837 115.700 0.279 0.000 2.596 498 S HA 0.026 4.496 4.470 0.000 0.000 0.260 498 S C 0.922 175.623 174.600 0.168 0.000 1.336 498 S CA -0.004 58.299 58.200 0.172 0.000 0.993 498 S CB 0.650 63.925 63.200 0.126 0.000 0.923 498 S HN 0.732 nan 8.310 nan 0.000 0.567 499 T N 1.167 115.789 114.554 0.114 0.000 2.759 499 T HA -0.146 4.204 4.350 0.000 0.000 0.269 499 T C 1.797 176.552 174.700 0.092 0.000 1.042 499 T CA 1.687 63.846 62.100 0.098 0.000 1.140 499 T CB -0.774 68.133 68.868 0.066 0.000 0.864 499 T HN 0.759 nan 8.240 nan 0.000 0.455 500 N N 0.411 119.158 118.700 0.078 0.000 2.106 500 N HA -0.133 4.607 4.740 0.000 0.000 0.188 500 N C 1.855 177.396 175.510 0.051 0.000 1.029 500 N CA 1.131 54.216 53.050 0.058 0.000 0.848 500 N CB 0.076 38.591 38.487 0.046 0.000 1.007 500 N HN 0.495 nan 8.380 nan 0.000 0.423 501 E N 0.521 120.758 120.200 0.063 0.000 2.051 501 E HA -0.136 4.214 4.350 0.000 0.000 0.192 501 E C 2.075 178.650 176.600 -0.042 0.000 0.991 501 E CA 1.063 57.460 56.400 -0.005 0.000 0.799 501 E CB -0.166 29.559 29.700 0.043 0.000 0.748 501 E HN 0.422 nan 8.360 nan 0.000 0.449 502 A N 1.054 123.937 122.820 0.105 0.000 1.948 502 A HA -0.221 4.099 4.320 0.000 0.000 0.220 502 A C 2.147 179.821 177.584 0.150 0.000 1.177 502 A CA 1.272 53.443 52.037 0.224 0.000 0.636 502 A CB -0.541 18.644 19.000 0.309 0.000 0.815 502 A HN 0.208 nan 8.150 nan 0.000 0.449 503 L N -0.161 121.119 121.223 0.095 0.000 2.044 503 L HA -0.045 4.295 4.340 0.000 0.000 0.205 503 L C 2.299 179.202 176.870 0.056 0.000 1.075 503 L CA 1.585 56.471 54.840 0.077 0.000 0.747 503 L CB -0.381 41.714 42.059 0.061 0.000 0.903 503 L HN 0.453 nan 8.230 nan 0.000 0.435 504 I N -0.933 119.656 120.570 0.032 0.000 2.264 504 I HA -0.350 3.820 4.170 0.000 0.000 0.248 504 I C 2.395 178.551 176.117 0.065 0.000 1.111 504 I CA 1.495 62.829 61.300 0.057 0.000 1.382 504 I CB -0.370 37.617 38.000 -0.022 0.000 1.060 504 I HN 0.249 nan 8.210 nan 0.000 0.418 505 I N 0.500 121.022 120.570 -0.079 0.000 2.142 505 I HA -0.268 3.902 4.170 0.000 0.000 0.240 505 I C 2.618 178.696 176.117 -0.065 0.000 1.078 505 I CA 1.304 62.498 61.300 -0.176 0.000 1.343 505 I CB -0.405 37.328 38.000 -0.446 0.000 1.046 505 I HN 0.206 nan 8.210 nan 0.000 0.405 506 E N 0.555 120.764 120.200 0.014 0.000 2.130 506 E HA -0.243 4.107 4.350 0.000 0.000 0.196 506 E C 2.122 178.736 176.600 0.023 0.000 0.998 506 E CA 1.109 57.544 56.400 0.058 0.000 0.806 506 E CB -0.322 29.441 29.700 0.106 0.000 0.738 506 E HN 0.534 nan 8.360 nan 0.000 0.459 507 Q N -0.344 119.467 119.800 0.018 0.000 2.369 507 Q HA -0.071 4.270 4.340 0.000 0.000 0.206 507 Q C 1.106 176.953 176.000 -0.254 0.000 0.963 507 Q CA 0.858 56.606 55.803 -0.092 0.000 0.894 507 Q CB 0.023 28.707 28.738 -0.090 0.000 0.965 507 Q HN 0.570 nan 8.270 nan 0.000 0.475 508 H N -1.212 117.826 119.070 -0.054 0.000 2.785 508 H HA 0.171 4.727 4.556 0.000 0.000 0.268 508 H C 1.435 176.723 175.328 -0.065 0.000 1.153 508 H CA -0.154 55.858 56.048 -0.060 0.000 1.111 508 H CB 0.872 30.585 29.762 -0.082 0.000 1.633 508 H HN 0.132 nan 8.280 nan 0.000 0.576 509 K N 1.803 122.217 120.400 0.024 0.000 2.059 509 K HA -0.250 4.070 4.320 0.000 0.000 0.212 509 K C 2.129 178.743 176.600 0.022 0.000 1.050 509 K CA 1.864 58.155 56.287 0.007 0.000 0.927 509 K CB 0.211 32.727 32.500 0.026 0.000 0.714 509 K HN 0.227 nan 8.250 nan 0.000 0.447 510 Q N 0.077 119.892 119.800 0.025 0.000 2.119 510 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 510 Q C 1.567 177.584 176.000 0.030 0.000 0.972 510 Q CA 1.888 57.712 55.803 0.035 0.000 0.847 510 Q CB 0.093 28.845 28.738 0.024 0.000 0.903 510 Q HN 0.375 nan 8.270 nan 0.000 0.433 511 E N 0.437 120.656 120.200 0.030 0.000 2.106 511 E HA -0.132 4.218 4.350 0.000 0.000 0.192 511 E C 1.889 178.495 176.600 0.010 0.000 0.984 511 E CA 0.945 57.369 56.400 0.040 0.000 0.806 511 E CB -0.041 29.715 29.700 0.094 0.000 0.750 511 E HN 0.349 nan 8.360 nan 0.000 0.458 512 L N 0.544 121.758 121.223 -0.015 0.000 2.056 512 L HA -0.171 4.169 4.340 0.000 0.000 0.207 512 L C 2.144 178.920 176.870 -0.158 0.000 1.078 512 L CA 1.275 56.067 54.840 -0.080 0.000 0.749 512 L CB -0.258 41.738 42.059 -0.105 0.000 0.901 512 L HN 0.153 nan 8.230 nan 0.000 0.433 513 E N -0.776 119.340 120.200 -0.141 0.000 2.110 513 E HA -0.232 4.118 4.350 0.000 0.000 0.193 513 E C 2.269 178.778 176.600 -0.152 0.000 0.988 513 E CA 1.296 57.540 56.400 -0.259 0.000 0.804 513 E CB -0.111 29.660 29.700 0.118 0.000 0.745 513 E HN 0.271 nan 8.360 nan 0.000 0.458 514 S N 0.549 116.239 115.700 -0.015 0.000 2.387 514 S HA -0.140 4.330 4.470 0.000 0.000 0.230 514 S C 1.927 176.571 174.600 0.073 0.000 1.035 514 S CA 1.437 59.665 58.200 0.048 0.000 1.014 514 S CB -0.045 63.183 63.200 0.047 0.000 0.836 514 S HN 0.278 nan 8.310 nan 0.000 0.466 515 V N -2.358 117.574 119.914 0.030 0.000 3.542 515 V HA 0.654 4.774 4.120 0.000 0.000 0.296 515 V C 1.166 177.354 176.094 0.157 0.000 1.364 515 V CA 0.431 62.807 62.300 0.128 0.000 1.118 515 V CB -0.527 31.343 31.823 0.079 0.000 0.972 515 V HN 0.595 nan 8.190 nan 0.000 0.430 516 G N -0.039 108.672 108.800 -0.148 0.000 2.144 516 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 516 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 516 G C -0.068 174.412 174.900 -0.699 0.000 0.988 516 G CA -0.086 44.739 45.100 -0.458 0.000 0.659 516 G HN 0.815 nan 8.290 nan 0.000 0.522 517 V N 1.259 120.826 119.914 -0.579 0.000 2.333 517 V HA 0.624 4.744 4.120 0.000 0.000 0.274 517 V C -0.270 175.519 176.094 -0.509 0.000 1.028 517 V CA -0.409 61.662 62.300 -0.383 0.000 0.851 517 V CB 0.657 32.383 31.823 -0.161 0.000 1.000 517 V HN 0.227 nan 8.190 nan 0.000 0.456 518 F N 5.498 125.452 119.950 0.007 0.000 2.310 518 F HA 0.504 5.031 4.527 0.000 0.000 0.365 518 F C 0.102 175.930 175.800 0.047 0.000 1.080 518 F CA -0.640 57.366 58.000 0.010 0.000 1.187 518 F CB 0.662 39.651 39.000 -0.018 0.000 1.465 518 F HN 0.241 nan 8.300 nan 0.000 0.496 519 L N 2.959 124.280 121.223 0.163 0.000 2.319 519 L HA 0.308 4.648 4.340 0.000 0.000 0.280 519 L C 0.141 177.176 176.870 0.275 0.000 1.099 519 L CA -0.007 54.939 54.840 0.175 0.000 0.828 519 L CB 0.756 42.778 42.059 -0.062 0.000 1.150 519 L HN 0.455 nan 8.230 nan 0.000 0.442 520 E N 2.181 122.580 120.200 0.331 0.000 2.145 520 E HA 0.250 4.600 4.350 0.000 0.000 0.270 520 E C -0.673 176.149 176.600 0.370 0.000 0.906 520 E CA -0.594 55.984 56.400 0.297 0.000 0.761 520 E CB 1.567 31.374 29.700 0.179 0.000 1.116 520 E HN 0.519 nan 8.360 nan 0.000 0.408 521 S N 2.278 118.163 115.700 0.308 0.000 2.593 521 S HA -0.092 4.378 4.470 0.000 0.000 0.300 521 S C -0.368 174.328 174.600 0.160 0.000 1.267 521 S CA 0.367 58.626 58.200 0.099 0.000 1.065 521 S CB 0.012 63.250 63.200 0.064 0.000 0.807 521 S HN 0.409 nan 8.310 nan 0.000 0.499 522 F N 3.098 122.968 119.950 -0.135 0.000 2.593 522 F HA 0.512 5.039 4.527 0.000 0.000 0.336 522 F C 0.679 176.438 175.800 -0.067 0.000 1.491 522 F CA 0.616 58.581 58.000 -0.059 0.000 1.114 522 F CB -0.197 38.793 39.000 -0.017 0.000 1.468 522 F HN 0.934 nan 8.300 nan 0.000 0.579 523 G N 1.162 109.827 108.800 -0.226 0.000 2.627 523 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 523 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 523 G C -0.572 174.238 174.900 -0.148 0.000 1.331 523 G CA -0.543 44.424 45.100 -0.222 0.000 0.891 523 G HN 1.127 nan 8.290 nan 0.000 0.539 524 S N -0.469 115.171 115.700 -0.100 0.000 2.505 524 S HA 0.501 4.971 4.470 0.000 0.000 0.276 524 S C 0.752 175.341 174.600 -0.019 0.000 1.274 524 S CA 0.670 58.836 58.200 -0.057 0.000 1.053 524 S CB 0.513 63.695 63.200 -0.030 0.000 0.919 524 S HN 1.730 nan 8.310 nan 0.000 0.490 525 N N 0.810 119.507 118.700 -0.005 0.000 2.741 525 N HA -0.156 4.584 4.740 0.000 0.000 0.250 525 N C -0.972 174.643 175.510 0.176 0.000 1.115 525 N CA 0.783 53.903 53.050 0.116 0.000 0.724 525 N CB -1.247 37.327 38.487 0.144 0.000 1.090 525 N HN 0.605 nan 8.380 nan 0.000 0.558 526 S N -0.587 115.093 115.700 -0.032 0.000 2.546 526 S HA 0.685 5.155 4.470 0.000 0.000 0.274 526 S C -1.329 173.167 174.600 -0.174 0.000 1.121 526 S CA -0.580 57.673 58.200 0.088 0.000 0.887 526 S CB 1.640 64.987 63.200 0.246 0.000 1.094 526 S HN 0.268 nan 8.310 nan 0.000 0.474 527 Y N 1.111 121.593 120.300 0.304 0.000 2.581 527 Y HA 0.698 5.248 4.550 0.000 0.000 0.345 527 Y C -0.146 175.850 175.900 0.159 0.000 1.036 527 Y CA -1.202 57.070 58.100 0.288 0.000 1.042 527 Y CB 1.268 39.928 38.460 0.334 0.000 1.289 527 Y HN 0.666 nan 8.280 nan 0.000 0.471 528 I N -0.766 119.953 120.570 0.249 0.000 2.646 528 I HA 0.869 5.039 4.170 0.000 0.000 0.299 528 I C -1.455 174.727 176.117 0.109 0.000 1.036 528 I CA -1.230 60.075 61.300 0.008 0.000 1.074 528 I CB 2.051 39.916 38.000 -0.225 0.000 1.258 528 I HN 0.246 nan 8.210 nan 0.000 0.430 529 V N 5.479 125.422 119.914 0.049 0.000 2.376 529 V HA 0.465 4.585 4.120 0.000 0.000 0.287 529 V C 0.626 176.741 176.094 0.036 0.000 1.015 529 V CA -0.407 61.956 62.300 0.106 0.000 0.834 529 V CB 1.016 32.953 31.823 0.189 0.000 1.001 529 V HN 0.802 nan 8.190 nan 0.000 0.428 530 R N 2.045 122.564 120.500 0.031 0.000 2.365 530 R HA 0.310 4.650 4.340 0.000 0.000 0.223 530 R C 0.493 176.781 176.300 -0.019 0.000 0.899 530 R CA 0.407 56.500 56.100 -0.013 0.000 1.059 530 R CB 0.719 30.996 30.300 -0.038 0.000 1.086 530 R HN 0.840 nan 8.270 nan 0.000 0.522 531 C N -1.240 118.068 119.300 0.014 0.000 3.340 531 C HA 0.692 5.152 4.460 0.000 0.000 0.333 531 C C -1.032 173.982 174.990 0.040 0.000 1.464 531 C CA -0.925 58.050 59.018 -0.072 0.000 1.337 531 C CB 1.957 29.605 27.740 -0.153 0.000 1.740 531 C HN 0.541 nan 8.230 nan 0.000 0.450 532 H N -2.913 116.096 119.070 -0.102 0.000 2.951 532 H HA 0.457 5.013 4.556 0.000 0.000 0.292 532 H C -3.616 171.426 175.328 -0.477 0.000 1.412 532 H CA -1.118 54.746 56.048 -0.307 0.000 1.206 532 H CB 0.204 29.659 29.762 -0.511 0.000 1.862 532 H HN 0.436 nan 8.280 nan 0.000 0.502 533 P HA 0.104 nan 4.420 nan 0.000 0.268 533 P C 0.604 177.592 177.300 -0.520 0.000 1.205 533 P CA 0.851 63.473 63.100 -0.797 0.000 0.771 533 P CB 0.637 31.377 31.700 -1.601 0.000 0.858 534 A N 4.005 126.624 122.820 -0.334 0.000 2.015 534 A HA -0.110 4.210 4.320 0.000 0.000 0.219 534 A C 1.444 179.112 177.584 0.140 0.000 1.163 534 A CA 0.818 52.822 52.037 -0.053 0.000 0.646 534 A CB -1.154 17.855 19.000 0.015 0.000 0.806 534 A HN 0.807 nan 8.150 nan 0.000 0.448 535 W N -2.456 119.018 121.300 0.291 0.000 3.180 535 W HA 0.294 4.954 4.660 0.000 0.000 0.254 535 W C -0.661 176.195 176.519 0.562 0.000 1.318 535 W CA -0.965 56.602 57.345 0.370 0.000 1.608 535 W CB -0.832 28.801 29.460 0.289 0.000 1.124 535 W HN 0.075 nan 8.180 nan 0.000 0.694 536 F N 3.358 123.393 119.950 0.142 0.000 2.563 536 F HA 0.207 4.734 4.527 0.000 0.000 0.363 536 F C -1.572 174.359 175.800 0.219 0.000 1.123 536 F CA -2.824 55.260 58.000 0.140 0.000 1.307 536 F CB -0.461 38.459 39.000 -0.133 0.000 1.115 536 F HN -0.373 nan 8.300 nan 0.000 0.592 537 P HA -0.052 nan 4.420 nan 0.000 0.258 537 P C -0.536 176.849 177.300 0.141 0.000 1.187 537 P CA 0.083 63.302 63.100 0.199 0.000 0.767 537 P CB 0.168 31.908 31.700 0.066 0.000 0.770 538 K N 2.773 123.265 120.400 0.153 0.000 2.489 538 K HA 0.171 4.491 4.320 0.000 0.000 0.278 538 K C 1.675 178.320 176.600 0.074 0.000 1.000 538 K CA 1.023 57.381 56.287 0.118 0.000 1.012 538 K CB -0.421 32.147 32.500 0.114 0.000 0.903 538 K HN 0.798 nan 8.250 nan 0.000 0.485 539 G N 2.347 111.183 108.800 0.059 0.000 2.205 539 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 539 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 539 G C 0.504 175.417 174.900 0.021 0.000 0.980 539 G CA 0.496 45.619 45.100 0.038 0.000 0.632 539 G HN 0.635 nan 8.290 nan 0.000 0.533 540 E N -0.508 119.700 120.200 0.012 0.000 2.758 540 E HA 0.264 4.614 4.350 0.000 0.000 0.215 540 E C 1.455 178.037 176.600 -0.030 0.000 0.985 540 E CA 0.038 56.432 56.400 -0.010 0.000 1.102 540 E CB 0.361 30.048 29.700 -0.021 0.000 1.042 540 E HN 0.464 nan 8.360 nan 0.000 0.480 541 E N 1.072 121.252 120.200 -0.033 0.000 2.077 541 E HA -0.194 4.156 4.350 0.000 0.000 0.193 541 E C 1.990 178.593 176.600 0.005 0.000 0.989 541 E CA 1.467 57.837 56.400 -0.051 0.000 0.800 541 E CB -0.077 29.420 29.700 -0.339 0.000 0.746 541 E HN 0.278 nan 8.360 nan 0.000 0.452 542 A N 1.007 123.834 122.820 0.012 0.000 1.877 542 A HA -0.227 4.093 4.320 0.000 0.000 0.216 542 A C 1.975 179.610 177.584 0.085 0.000 1.186 542 A CA 1.747 53.822 52.037 0.062 0.000 0.620 542 A CB -0.515 18.507 19.000 0.037 0.000 0.822 542 A HN 0.142 nan 8.150 nan 0.000 0.443 543 E N -0.277 119.946 120.200 0.039 0.000 2.077 543 E HA -0.152 4.198 4.350 0.000 0.000 0.193 543 E C 1.869 178.469 176.600 -0.001 0.000 0.989 543 E CA 1.166 57.582 56.400 0.026 0.000 0.800 543 E CB -0.434 29.267 29.700 0.002 0.000 0.746 543 E HN 0.531 nan 8.360 nan 0.000 0.452 544 L N 0.628 121.827 121.223 -0.039 0.000 2.005 544 L HA -0.092 4.248 4.340 0.000 0.000 0.207 544 L C 2.032 178.870 176.870 -0.054 0.000 1.072 544 L CA 1.561 56.338 54.840 -0.104 0.000 0.744 544 L CB -0.399 41.514 42.059 -0.245 0.000 0.895 544 L HN 0.134 nan 8.230 nan 0.000 0.433 545 I N -0.222 120.372 120.570 0.040 0.000 2.151 545 I HA -0.353 3.817 4.170 0.000 0.000 0.243 545 I C 2.590 178.709 176.117 0.003 0.000 1.080 545 I CA 2.006 63.361 61.300 0.091 0.000 1.339 545 I CB -0.390 37.727 38.000 0.195 0.000 1.039 545 I HN 0.492 nan 8.210 nan 0.000 0.409 546 E N 0.666 120.890 120.200 0.040 0.000 2.150 546 E HA -0.272 4.078 4.350 0.000 0.000 0.193 546 E C 2.104 178.654 176.600 -0.083 0.000 0.985 546 E CA 1.061 57.425 56.400 -0.060 0.000 0.814 546 E CB 0.044 29.807 29.700 0.105 0.000 0.752 546 E HN 0.457 nan 8.360 nan 0.000 0.466 547 E N 0.244 120.412 120.200 -0.053 0.000 2.152 547 E HA -0.140 4.210 4.350 0.000 0.000 0.192 547 E C 2.058 178.607 176.600 -0.085 0.000 0.983 547 E CA 0.617 56.979 56.400 -0.063 0.000 0.818 547 E CB 0.053 29.718 29.700 -0.059 0.000 0.758 547 E HN 0.340 nan 8.360 nan 0.000 0.467 548 I N 0.754 121.267 120.570 -0.095 0.000 2.233 548 I HA -0.252 3.918 4.170 0.000 0.000 0.243 548 I C 2.349 178.385 176.117 -0.135 0.000 1.093 548 I CA 0.774 62.013 61.300 -0.101 0.000 1.380 548 I CB -0.177 37.773 38.000 -0.082 0.000 1.067 548 I HN 0.172 nan 8.210 nan 0.000 0.413 549 I N 0.420 120.887 120.570 -0.171 0.000 2.163 549 I HA -0.350 3.820 4.170 0.000 0.000 0.243 549 I C 2.677 178.667 176.117 -0.211 0.000 1.085 549 I CA 1.421 62.577 61.300 -0.240 0.000 1.347 549 I CB -0.371 37.426 38.000 -0.339 0.000 1.044 549 I HN 0.267 nan 8.210 nan 0.000 0.408 550 Q N 0.752 120.460 119.800 -0.153 0.000 2.135 550 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 550 Q C 2.038 177.973 176.000 -0.109 0.000 0.981 550 Q CA 1.836 57.576 55.803 -0.106 0.000 0.856 550 Q CB -0.273 28.427 28.738 -0.063 0.000 0.902 550 Q HN 0.403 nan 8.270 nan 0.000 0.425 551 Q N -0.997 118.736 119.800 -0.112 0.000 2.167 551 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 551 Q C 1.761 177.675 176.000 -0.144 0.000 0.970 551 Q CA 1.541 57.282 55.803 -0.104 0.000 0.855 551 Q CB -0.162 28.523 28.738 -0.088 0.000 0.911 551 Q HN 0.322 nan 8.270 nan 0.000 0.438 552 V N 0.170 119.964 119.914 -0.199 0.000 2.323 552 V HA -0.210 3.910 4.120 0.000 0.000 0.244 552 V C 2.258 178.180 176.094 -0.286 0.000 1.041 552 V CA 1.551 63.668 62.300 -0.305 0.000 1.025 552 V CB -0.556 31.043 31.823 -0.374 0.000 0.656 552 V HN 0.361 nan 8.190 nan 0.000 0.451 553 L N -0.178 120.908 121.223 -0.228 0.000 2.046 553 L HA -0.197 4.143 4.340 0.000 0.000 0.208 553 L C 2.391 179.194 176.870 -0.112 0.000 1.077 553 L CA 1.630 56.368 54.840 -0.170 0.000 0.747 553 L CB -0.832 41.138 42.059 -0.149 0.000 0.896 553 L HN 0.323 nan 8.230 nan 0.000 0.432 554 D N -0.303 120.039 120.400 -0.097 0.000 2.149 554 D HA -0.141 4.499 4.640 0.000 0.000 0.198 554 D C 2.394 178.655 176.300 -0.064 0.000 0.990 554 D CA 1.406 55.367 54.000 -0.065 0.000 0.839 554 D CB 0.004 40.771 40.800 -0.056 0.000 0.948 554 D HN 0.168 nan 8.370 nan 0.000 0.460 555 S N -0.497 115.149 115.700 -0.091 0.000 2.425 555 S HA -0.020 4.450 4.470 0.000 0.000 0.225 555 S C 1.168 175.729 174.600 -0.065 0.000 1.024 555 S CA 0.714 58.868 58.200 -0.076 0.000 0.951 555 S CB 0.518 63.663 63.200 -0.093 0.000 0.796 555 S HN 0.226 nan 8.310 nan 0.000 0.498 556 K N -0.649 119.693 120.400 -0.097 0.000 4.378 556 K HA -0.159 4.161 4.320 0.000 0.000 0.416 556 K C -0.486 176.131 176.600 0.029 0.000 0.469 556 K CA 1.637 57.897 56.287 -0.045 0.000 1.807 556 K CB -0.810 31.684 32.500 -0.010 0.000 0.965 556 K HN 0.281 nan 8.250 nan 0.000 0.530 557 N N 0.275 118.996 118.700 0.036 0.000 2.480 557 N HA 0.475 5.215 4.740 0.000 0.000 0.289 557 N C -1.631 173.938 175.510 0.098 0.000 1.073 557 N CA -0.350 52.785 53.050 0.143 0.000 0.885 557 N CB 2.008 40.552 38.487 0.095 0.000 1.421 557 N HN 0.204 nan 8.380 nan 0.000 0.503 558 I N 0.828 121.523 120.570 0.209 0.000 2.607 558 I HA 0.265 4.435 4.170 0.000 0.000 0.290 558 I C -1.000 175.207 176.117 0.151 0.000 1.129 558 I CA -0.643 60.713 61.300 0.094 0.000 1.042 558 I CB 2.230 40.206 38.000 -0.040 0.000 1.242 558 I HN 0.313 nan 8.210 nan 0.000 0.421 559 D N 4.622 125.068 120.400 0.077 0.000 2.313 559 D HA 0.191 4.831 4.640 0.000 0.000 0.247 559 D C 1.096 177.428 176.300 0.053 0.000 1.094 559 D CA 0.009 54.045 54.000 0.059 0.000 0.925 559 D CB 1.484 42.305 40.800 0.035 0.000 1.188 559 D HN 0.570 nan 8.370 nan 0.000 0.430 560 I N 2.131 122.728 120.570 0.045 0.000 2.286 560 I HA -0.222 3.949 4.170 0.000 0.000 0.248 560 I C 1.748 177.884 176.117 0.031 0.000 1.115 560 I CA 1.085 62.409 61.300 0.039 0.000 1.392 560 I CB 0.135 38.154 38.000 0.031 0.000 1.065 560 I HN 0.324 nan 8.210 nan 0.000 0.418 561 K N 0.819 121.235 120.400 0.027 0.000 2.097 561 K HA -0.239 4.081 4.320 0.000 0.000 0.206 561 K C 2.043 178.660 176.600 0.029 0.000 1.049 561 K CA 1.367 57.669 56.287 0.025 0.000 0.933 561 K CB -0.328 32.185 32.500 0.021 0.000 0.717 561 K HN 0.399 nan 8.250 nan 0.000 0.442 562 K N 0.449 120.864 120.400 0.026 0.000 2.044 562 K HA -0.078 4.242 4.320 0.000 0.000 0.204 562 K C 2.141 178.752 176.600 0.019 0.000 1.049 562 K CA 0.530 56.830 56.287 0.021 0.000 0.945 562 K CB -0.127 32.382 32.500 0.016 0.000 0.724 562 K HN -0.075 nan 8.250 nan 0.000 0.440 563 L N 1.890 123.123 121.223 0.017 0.000 2.012 563 L HA -0.166 4.174 4.340 0.000 0.000 0.210 563 L C 2.198 179.080 176.870 0.019 0.000 1.073 563 L CA 1.661 56.505 54.840 0.008 0.000 0.748 563 L CB -0.409 41.655 42.059 0.008 0.000 0.891 563 L HN 0.120 nan 8.230 nan 0.000 0.431 564 R N -0.607 119.911 120.500 0.031 0.000 2.096 564 R HA -0.246 4.094 4.340 0.000 0.000 0.240 564 R C 2.278 178.612 176.300 0.056 0.000 1.139 564 R CA 1.939 58.062 56.100 0.038 0.000 0.952 564 R CB -0.441 29.877 30.300 0.029 0.000 0.854 564 R HN 0.579 nan 8.270 nan 0.000 0.436 565 E N 0.589 120.832 120.200 0.072 0.000 2.047 565 E HA -0.195 4.155 4.350 0.000 0.000 0.191 565 E C 1.683 178.344 176.600 0.100 0.000 0.987 565 E CA 1.148 57.628 56.400 0.133 0.000 0.799 565 E CB 0.177 29.936 29.700 0.099 0.000 0.752 565 E HN 0.247 nan 8.360 nan 0.000 0.449 566 E N 0.425 120.647 120.200 0.038 0.000 2.077 566 E HA -0.198 4.152 4.350 0.000 0.000 0.193 566 E C 2.049 178.651 176.600 0.004 0.000 0.989 566 E CA 1.091 57.497 56.400 0.010 0.000 0.800 566 E CB -0.316 29.379 29.700 -0.007 0.000 0.746 566 E HN 0.403 nan 8.360 nan 0.000 0.452 567 A N 1.699 124.520 122.820 0.003 0.000 1.898 567 A HA -0.032 4.288 4.320 0.000 0.000 0.216 567 A C 2.462 180.025 177.584 -0.035 0.000 1.181 567 A CA 1.915 53.936 52.037 -0.026 0.000 0.620 567 A CB -0.572 18.426 19.000 -0.004 0.000 0.819 567 A HN 0.268 nan 8.150 nan 0.000 0.442 568 A N -0.059 122.784 122.820 0.037 0.000 1.933 568 A HA -0.089 4.231 4.320 0.000 0.000 0.218 568 A C 2.103 179.760 177.584 0.121 0.000 1.175 568 A CA 1.544 53.623 52.037 0.071 0.000 0.628 568 A CB -0.610 18.436 19.000 0.077 0.000 0.814 568 A HN 0.507 nan 8.150 nan 0.000 0.444 569 I N -0.714 119.943 120.570 0.145 0.000 2.226 569 I HA -0.304 3.866 4.170 0.000 0.000 0.245 569 I C 2.641 178.756 176.117 -0.004 0.000 1.100 569 I CA 1.581 62.926 61.300 0.075 0.000 1.374 569 I CB -0.345 37.632 38.000 -0.039 0.000 1.057 569 I HN 0.330 nan 8.210 nan 0.000 0.413 570 M N -0.440 119.127 119.600 -0.055 0.000 2.202 570 M HA -0.232 4.248 4.480 0.000 0.000 0.262 570 M C 2.279 178.456 176.300 -0.206 0.000 1.063 570 M CA 1.852 57.089 55.300 -0.104 0.000 1.097 570 M CB -0.374 32.156 32.600 -0.116 0.000 1.382 570 M HN 0.249 nan 8.290 nan 0.000 0.413 571 M N -0.991 118.402 119.600 -0.344 0.000 2.349 571 M HA -0.079 4.401 4.480 0.000 0.000 0.266 571 M C 2.044 177.981 176.300 -0.605 0.000 1.076 571 M CA 1.044 55.903 55.300 -0.735 0.000 1.126 571 M CB -0.185 31.619 32.600 -1.327 0.000 1.392 571 M HN 0.131 nan 8.290 nan 0.000 0.440 572 S N -0.256 115.337 115.700 -0.178 0.000 2.428 572 S HA -0.081 4.389 4.470 0.000 0.000 0.230 572 S C 1.844 176.492 174.600 0.079 0.000 1.014 572 S CA 0.785 59.059 58.200 0.122 0.000 0.957 572 S CB -0.315 63.021 63.200 0.227 0.000 0.784 572 S HN 0.540 nan 8.310 nan 0.000 0.499 573 C N 1.789 121.096 119.300 0.012 0.000 2.481 573 C HA 0.201 4.661 4.460 0.000 0.000 0.275 573 C C 1.388 176.379 174.990 0.002 0.000 1.419 573 C CA -0.185 58.844 59.018 0.019 0.000 1.773 573 C CB -0.854 26.889 27.740 0.006 0.000 1.862 573 C HN 0.466 nan 8.230 nan 0.000 0.530 581 R N 1.427 122.049 120.500 0.204 0.000 2.229 581 R HA 0.229 4.569 4.340 0.000 0.000 0.328 581 R C -0.414 175.970 176.300 0.140 0.000 1.009 581 R CA -0.203 55.997 56.100 0.167 0.000 0.864 581 R CB 0.495 30.853 30.300 0.097 0.000 1.085 581 R HN 0.182 nan 8.270 nan 0.000 0.453 582 H N 5.622 124.708 119.070 0.026 0.000 2.848 582 H HA 0.101 4.657 4.556 0.000 0.000 0.317 582 H C -0.181 175.154 175.328 0.011 0.000 1.046 582 H CA -0.015 56.047 56.048 0.023 0.000 1.470 582 H CB 0.864 30.646 29.762 0.033 0.000 1.483 582 H HN 0.308 nan 8.280 nan 0.000 0.548 583 L N 3.959 125.220 121.223 0.064 0.000 2.322 583 L HA 0.416 4.756 4.340 0.000 0.000 0.279 583 L C 0.817 177.715 176.870 0.046 0.000 1.036 583 L CA -0.844 54.017 54.840 0.034 0.000 0.807 583 L CB 1.445 43.497 42.059 -0.012 0.000 1.226 583 L HN 0.473 nan 8.230 nan 0.000 0.433 584 R N 0.975 121.499 120.500 0.039 0.000 2.726 584 R HA 0.103 4.443 4.340 0.000 0.000 0.272 584 R C 0.609 176.926 176.300 0.030 0.000 1.097 584 R CA -0.635 55.487 56.100 0.037 0.000 1.198 584 R CB 0.312 30.631 30.300 0.030 0.000 1.114 584 R HN 0.498 nan 8.270 nan 0.000 0.550 585 N N 1.198 119.918 118.700 0.033 0.000 2.244 585 N HA -0.159 4.581 4.740 0.000 0.000 0.183 585 N C 0.990 176.516 175.510 0.027 0.000 1.016 585 N CA 1.560 54.631 53.050 0.035 0.000 0.866 585 N CB -0.268 38.245 38.487 0.043 0.000 0.980 585 N HN 0.579 nan 8.380 nan 0.000 0.430 586 D N 0.546 120.960 120.400 0.023 0.000 2.117 586 D HA -0.140 4.500 4.640 0.000 0.000 0.198 586 D C 1.352 177.656 176.300 0.006 0.000 0.982 586 D CA 1.097 55.106 54.000 0.016 0.000 0.828 586 D CB -0.727 40.081 40.800 0.014 0.000 0.967 586 D HN 0.319 nan 8.370 nan 0.000 0.464 587 E N 0.132 120.335 120.200 0.004 0.000 2.110 587 E HA -0.094 4.256 4.350 0.000 0.000 0.193 587 E C 2.354 178.945 176.600 -0.015 0.000 0.988 587 E CA 0.672 57.068 56.400 -0.006 0.000 0.804 587 E CB -0.120 29.578 29.700 -0.003 0.000 0.745 587 E HN 0.403 nan 8.360 nan 0.000 0.458 588 I N 0.864 121.430 120.570 -0.007 0.000 2.252 588 I HA -0.235 3.935 4.170 0.000 0.000 0.245 588 I C 2.455 178.560 176.117 -0.020 0.000 1.102 588 I CA 0.837 62.129 61.300 -0.013 0.000 1.385 588 I CB -0.124 37.877 38.000 0.003 0.000 1.064 588 I HN -0.019 nan 8.210 nan 0.000 0.414 589 K N 1.805 122.199 120.400 -0.009 0.000 2.026 589 K HA -0.136 4.184 4.320 0.000 0.000 0.208 589 K C 2.083 178.662 176.600 -0.034 0.000 1.048 589 K CA 1.878 58.155 56.287 -0.017 0.000 0.929 589 K CB -0.459 32.045 32.500 0.008 0.000 0.713 589 K HN 0.254 nan 8.250 nan 0.000 0.439 590 A N 0.815 123.618 122.820 -0.027 0.000 1.902 590 A HA -0.132 4.188 4.320 0.000 0.000 0.217 590 A C 2.289 179.845 177.584 -0.046 0.000 1.181 590 A CA 1.672 53.688 52.037 -0.035 0.000 0.623 590 A CB -0.761 18.222 19.000 -0.028 0.000 0.818 590 A HN 0.428 nan 8.150 nan 0.000 0.443 591 L N -0.453 120.742 121.223 -0.046 0.000 2.017 591 L HA -0.141 4.200 4.340 0.000 0.000 0.208 591 L C 2.372 179.204 176.870 -0.064 0.000 1.073 591 L CA 1.452 56.259 54.840 -0.054 0.000 0.745 591 L CB -0.221 41.806 42.059 -0.054 0.000 0.894 591 L HN 0.418 nan 8.230 nan 0.000 0.432 592 L N -0.570 120.611 121.223 -0.070 0.000 2.141 592 L HA -0.200 4.140 4.340 0.000 0.000 0.209 592 L C 2.196 179.001 176.870 -0.108 0.000 1.094 592 L CA 0.934 55.718 54.840 -0.094 0.000 0.763 592 L CB -0.808 41.187 42.059 -0.108 0.000 0.908 592 L HN 0.332 nan 8.230 nan 0.000 0.437 593 D N 0.237 120.581 120.400 -0.093 0.000 2.097 593 D HA -0.171 4.469 4.640 0.000 0.000 0.197 593 D C 1.762 178.011 176.300 -0.085 0.000 0.984 593 D CA 1.239 55.185 54.000 -0.090 0.000 0.826 593 D CB -0.181 40.577 40.800 -0.070 0.000 0.973 593 D HN 0.237 nan 8.370 nan 0.000 0.460 594 D N 0.173 120.529 120.400 -0.074 0.000 2.149 594 D HA -0.126 4.514 4.640 0.000 0.000 0.198 594 D C 2.099 178.353 176.300 -0.077 0.000 0.990 594 D CA 0.297 54.256 54.000 -0.069 0.000 0.839 594 D CB -0.288 40.475 40.800 -0.062 0.000 0.948 594 D HN 0.123 nan 8.370 nan 0.000 0.460 595 L N 0.896 122.067 121.223 -0.087 0.000 2.056 595 L HA -0.063 4.277 4.340 0.000 0.000 0.207 595 L C 2.189 178.973 176.870 -0.142 0.000 1.078 595 L CA 1.556 56.335 54.840 -0.102 0.000 0.749 595 L CB -0.380 41.617 42.059 -0.103 0.000 0.901 595 L HN -0.141 nan 8.230 nan 0.000 0.433 596 R N -0.685 119.725 120.500 -0.150 0.000 2.200 596 R HA -0.142 4.198 4.340 0.000 0.000 0.234 596 R C 2.046 178.260 176.300 -0.143 0.000 1.127 596 R CA 1.479 57.475 56.100 -0.173 0.000 0.989 596 R CB -0.237 29.970 30.300 -0.156 0.000 0.869 596 R HN 0.674 nan 8.270 nan 0.000 0.459 597 S N -0.824 114.809 115.700 -0.110 0.000 2.528 597 S HA -0.032 4.438 4.470 0.000 0.000 0.219 597 S C 0.883 175.434 174.600 -0.081 0.000 0.985 597 S CA 0.152 58.300 58.200 -0.087 0.000 0.914 597 S CB -0.214 62.944 63.200 -0.069 0.000 0.776 597 S HN 0.410 nan 8.310 nan 0.000 0.526 598 T N 0.059 114.560 114.554 -0.089 0.000 2.856 598 T HA 0.321 4.671 4.350 0.000 0.000 0.306 598 T C 1.062 175.718 174.700 -0.073 0.000 1.062 598 T CA -0.057 62.002 62.100 -0.068 0.000 1.083 598 T CB 0.935 69.772 68.868 -0.052 0.000 0.984 598 T HN 0.092 nan 8.240 nan 0.000 0.542 599 S N 0.387 116.063 115.700 -0.041 0.000 2.423 599 S HA -0.005 4.465 4.470 0.000 0.000 0.231 599 S C 0.688 175.272 174.600 -0.027 0.000 1.014 599 S CA 0.785 58.968 58.200 -0.028 0.000 0.965 599 S CB -0.213 62.982 63.200 -0.007 0.000 0.785 599 S HN 0.883 nan 8.310 nan 0.000 0.495 600 D N 0.047 120.430 120.400 -0.030 0.000 2.405 600 D HA 0.308 4.948 4.640 0.000 0.000 0.264 600 D C -2.443 173.798 176.300 -0.098 0.000 1.240 600 D CA -2.057 51.926 54.000 -0.029 0.000 0.893 600 D CB 1.239 42.057 40.800 0.029 0.000 1.198 600 D HN -0.044 nan 8.370 nan 0.000 0.514 601 P HA 0.052 nan 4.420 nan 0.000 0.225 601 P C 1.016 178.109 177.300 -0.344 0.000 1.156 601 P CA 0.513 63.376 63.100 -0.394 0.000 0.787 601 P CB 0.121 31.413 31.700 -0.679 0.000 0.802 602 F N -1.373 118.583 119.950 0.011 0.000 2.664 602 F HA 0.144 4.671 4.527 0.000 0.000 0.296 602 F C 0.897 176.710 175.800 0.021 0.000 1.125 602 F CA 0.667 58.677 58.000 0.018 0.000 1.444 602 F CB -0.881 38.131 39.000 0.019 0.000 1.114 602 F HN -0.269 nan 8.300 nan 0.000 0.576 603 T N 0.606 115.251 114.554 0.150 0.000 2.876 603 T HA 0.421 4.771 4.350 0.000 0.000 0.289 603 T C -0.425 174.298 174.700 0.037 0.000 1.014 603 T CA -1.034 61.123 62.100 0.094 0.000 0.986 603 T CB 1.758 70.676 68.868 0.083 0.000 1.021 603 T HN 0.176 nan 8.240 nan 0.000 0.458 604 C N 2.255 121.573 119.300 0.030 0.000 2.480 604 C HA 0.519 4.979 4.460 0.000 0.000 0.358 604 C C -1.285 173.639 174.990 -0.109 0.000 1.309 604 C CA -1.775 57.237 59.018 -0.009 0.000 2.465 604 C CB 0.214 27.983 27.740 0.047 0.000 2.379 604 C HN 0.583 nan 8.230 nan 0.000 0.642 605 P HA -0.097 nan 4.420 nan 0.000 0.226 605 P C 0.992 177.984 177.300 -0.514 0.000 1.146 605 P CA 1.627 64.376 63.100 -0.586 0.000 0.773 605 P CB -0.314 30.829 31.700 -0.927 0.000 0.772 606 H N -3.060 115.931 119.070 -0.132 0.000 2.648 606 H HA 0.302 4.858 4.556 0.000 0.000 0.265 606 H C 1.559 176.857 175.328 -0.050 0.000 0.961 606 H CA 1.078 57.076 56.048 -0.083 0.000 1.185 606 H CB 0.517 30.243 29.762 -0.059 0.000 1.449 606 H HN 0.150 nan 8.280 nan 0.000 0.523 607 G N 1.456 110.284 108.800 0.047 0.000 2.179 607 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 607 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 607 G C 0.217 175.150 174.900 0.054 0.000 0.990 607 G CA -0.454 44.669 45.100 0.040 0.000 0.646 607 G HN 0.260 nan 8.290 nan 0.000 0.517 608 R N 1.068 121.611 120.500 0.071 0.000 2.390 608 R HA 0.439 4.779 4.340 0.000 0.000 0.291 608 R C -2.479 173.866 176.300 0.075 0.000 1.070 608 R CA -1.609 54.532 56.100 0.067 0.000 1.014 608 R CB 0.545 30.886 30.300 0.069 0.000 1.007 608 R HN 0.095 nan 8.270 nan 0.000 0.466 609 P HA -0.009 nan 4.420 nan 0.000 0.265 609 P C 0.104 177.469 177.300 0.108 0.000 1.193 609 P CA 0.399 63.556 63.100 0.095 0.000 0.765 609 P CB 0.576 32.323 31.700 0.078 0.000 0.823 610 I N 2.012 122.660 120.570 0.129 0.000 3.172 610 I HA 0.150 4.320 4.170 0.000 0.000 0.278 610 I C 0.739 176.938 176.117 0.136 0.000 1.174 610 I CA 0.627 61.997 61.300 0.118 0.000 1.445 610 I CB 0.210 38.263 38.000 0.088 0.000 1.175 610 I HN 0.203 nan 8.210 nan 0.000 0.447 611 I N 2.862 123.540 120.570 0.180 0.000 2.439 611 I HA 0.312 4.482 4.170 0.000 0.000 0.285 611 I C -0.776 175.438 176.117 0.161 0.000 1.021 611 I CA -0.567 60.852 61.300 0.198 0.000 1.091 611 I CB 2.229 40.404 38.000 0.290 0.000 1.242 611 I HN -0.111 nan 8.210 nan 0.000 0.439 612 I N 5.152 125.772 120.570 0.082 0.000 2.385 612 I HA 0.311 4.481 4.170 0.000 0.000 0.294 612 I C -0.272 175.773 176.117 -0.119 0.000 0.988 612 I CA -0.363 60.914 61.300 -0.039 0.000 1.265 612 I CB 1.161 39.087 38.000 -0.123 0.000 1.388 612 I HN 0.574 nan 8.210 nan 0.000 0.480 613 H N 5.396 124.271 119.070 -0.324 0.000 2.589 613 H HA 0.482 5.038 4.556 0.000 0.000 0.351 613 H C -1.240 173.817 175.328 -0.453 0.000 1.074 613 H CA -0.436 55.341 56.048 -0.451 0.000 1.203 613 H CB 0.934 30.509 29.762 -0.311 0.000 1.558 613 H HN 0.404 nan 8.280 nan 0.000 0.522 614 H N 3.401 122.006 119.070 -0.775 0.000 2.718 614 H HA 0.245 4.801 4.556 0.000 0.000 0.295 614 H C 0.101 174.977 175.328 -0.754 0.000 1.051 614 H CA -0.445 55.224 56.048 -0.631 0.000 1.260 614 H CB 0.704 30.291 29.762 -0.291 0.000 1.403 614 H HN 0.748 nan 8.280 nan 0.000 0.488 615 S N 1.631 116.944 115.700 -0.644 0.000 2.587 615 S HA -0.024 4.446 4.470 0.000 0.000 0.260 615 S C 1.387 175.974 174.600 -0.022 0.000 1.353 615 S CA -0.020 58.046 58.200 -0.224 0.000 0.995 615 S CB 0.826 64.041 63.200 0.024 0.000 0.912 615 S HN 0.528 nan 8.310 nan 0.000 0.568 616 T N 0.659 115.256 114.554 0.071 0.000 2.653 616 T HA -0.200 4.150 4.350 0.000 0.000 0.268 616 T C 1.342 176.095 174.700 0.089 0.000 1.035 616 T CA 2.285 64.434 62.100 0.083 0.000 1.154 616 T CB -0.821 68.108 68.868 0.101 0.000 0.862 616 T HN 0.721 nan 8.240 nan 0.000 0.441 617 Y N 1.873 122.177 120.300 0.007 0.000 2.089 617 Y HA -0.145 4.405 4.550 0.000 0.000 0.282 617 Y C 2.377 178.269 175.900 -0.013 0.000 1.139 617 Y CA 1.689 59.791 58.100 0.002 0.000 1.123 617 Y CB -0.390 38.071 38.460 0.001 0.000 0.980 617 Y HN 0.250 nan 8.280 nan 0.000 0.493 618 E N -0.117 120.089 120.200 0.011 0.000 2.219 618 E HA -0.253 4.097 4.350 0.000 0.000 0.198 618 E C 2.093 178.565 176.600 -0.212 0.000 0.998 618 E CA 1.668 57.989 56.400 -0.132 0.000 0.818 618 E CB -0.205 29.486 29.700 -0.015 0.000 0.741 618 E HN 0.617 nan 8.360 nan 0.000 0.477 619 M N -0.054 119.475 119.600 -0.117 0.000 2.248 619 M HA -0.092 4.388 4.480 0.000 0.000 0.265 619 M C 2.010 178.349 176.300 0.065 0.000 1.079 619 M CA 1.112 56.395 55.300 -0.028 0.000 1.150 619 M CB -0.041 32.602 32.600 0.072 0.000 1.366 619 M HN 0.026 nan 8.290 nan 0.000 0.433 620 E N 0.630 120.822 120.200 -0.013 0.000 2.118 620 E HA -0.243 4.107 4.350 0.000 0.000 0.195 620 E C 1.940 178.477 176.600 -0.105 0.000 0.992 620 E CA 1.197 57.589 56.400 -0.013 0.000 0.804 620 E CB -0.190 29.469 29.700 -0.067 0.000 0.741 620 E HN 0.391 nan 8.360 nan 0.000 0.458 621 K N 1.249 121.451 120.400 -0.330 0.000 2.001 621 K HA -0.210 4.110 4.320 0.000 0.000 0.214 621 K C 2.381 178.846 176.600 -0.226 0.000 1.050 621 K CA 2.161 58.230 56.287 -0.365 0.000 0.934 621 K CB -0.189 31.978 32.500 -0.555 0.000 0.718 621 K HN 0.140 nan 8.250 nan 0.000 0.443 622 M N -1.395 118.043 119.600 -0.271 0.000 2.446 622 M HA -0.057 4.423 4.480 0.000 0.000 0.263 622 M C 0.866 176.925 176.300 -0.402 0.000 1.066 622 M CA 1.427 56.515 55.300 -0.354 0.000 1.087 622 M CB -0.220 32.091 32.600 -0.482 0.000 1.406 622 M HN -0.027 nan 8.290 nan 0.000 0.459 623 F N 1.097 120.971 119.950 -0.127 0.000 2.749 623 F HA 0.366 4.893 4.527 0.000 0.000 0.300 623 F C 0.909 176.660 175.800 -0.081 0.000 1.103 623 F CA -0.022 57.922 58.000 -0.094 0.000 1.342 623 F CB 0.193 39.142 39.000 -0.085 0.000 1.098 623 F HN 0.018 nan 8.300 nan 0.000 0.586 624 K N 0.000 120.426 120.400 0.044 0.000 2.780 624 K HA 0.000 4.320 4.320 0.000 0.000 0.191 624 K CA 0.000 56.292 56.287 0.009 0.000 0.838 624 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 624 K HN 0.000 nan 8.250 nan 0.000 0.543