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_D DATA FIRST_RESID 436 DATA SEQUENCE VPIMYPIGQM HGTYILAQNE NGLYIIDQHA AQERIKYEYF REKVGEVEPE DATA SEQUENCE VQEMIVPLTF HYSTNEALII EQHKQELESV GVFLESFGSN SYIVRCHPAW DATA SEQUENCE FPKGEEAELI EEIIQQVLDS KNIDIKKLRE EAAIMMSCKG SIXXXRHLRN DATA SEQUENCE DEIKALLDDL RSTSDPFTCP HGRPIIIHHS TYEMEKMFK 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 436 V HA 0.000 nan 4.120 nan 0.000 0.244 436 V C 0.000 176.083 176.094 -0.019 0.000 1.182 436 V CA 0.000 62.313 62.300 0.021 0.000 1.235 436 V CB 0.000 31.847 31.823 0.040 0.000 1.184 437 P HA 0.225 nan 4.420 nan 0.000 0.262 437 P C -0.045 177.177 177.300 -0.130 0.000 1.182 437 P CA 0.200 63.279 63.100 -0.035 0.000 0.761 437 P CB 0.665 32.375 31.700 0.016 0.000 0.795 438 I N 3.288 123.762 120.570 -0.160 0.000 2.752 438 I HA 0.017 4.186 4.170 -0.000 0.000 0.287 438 I C 1.130 176.967 176.117 -0.466 0.000 1.188 438 I CA 0.553 61.661 61.300 -0.320 0.000 1.427 438 I CB 0.033 37.811 38.000 -0.370 0.000 1.365 438 I HN 0.208 nan 8.210 nan 0.000 0.585 439 M N 6.090 125.371 119.600 -0.533 0.000 2.311 439 M HA 0.389 4.869 4.480 -0.000 0.000 0.325 439 M C -1.338 174.671 176.300 -0.486 0.000 1.061 439 M CA -0.535 54.480 55.300 -0.475 0.000 0.957 439 M CB 1.715 34.043 32.600 -0.453 0.000 1.646 439 M HN 0.273 nan 8.290 nan 0.000 0.434 440 Y N 2.314 122.593 120.300 -0.034 0.000 2.361 440 Y HA 0.439 4.989 4.550 -0.000 0.000 0.332 440 Y C -2.113 173.792 175.900 0.008 0.000 1.101 440 Y CA -2.543 55.553 58.100 -0.007 0.000 1.137 440 Y CB 0.535 39.002 38.460 0.012 0.000 1.207 440 Y HN 0.418 nan 8.280 nan 0.000 0.463 441 P HA 0.158 nan 4.420 nan 0.000 0.271 441 P C 0.124 177.485 177.300 0.101 0.000 1.226 441 P CA 0.422 63.578 63.100 0.093 0.000 0.765 441 P CB 0.796 32.538 31.700 0.071 0.000 0.835 442 I N 1.395 122.018 120.570 0.090 0.000 2.810 442 I HA 0.280 4.450 4.170 -0.000 0.000 0.262 442 I C 1.284 177.437 176.117 0.060 0.000 1.131 442 I CA 0.902 62.248 61.300 0.075 0.000 1.453 442 I CB -0.101 37.946 38.000 0.079 0.000 1.161 442 I HN 0.531 nan 8.210 nan 0.000 0.444 443 G N 0.439 109.276 108.800 0.060 0.000 2.327 443 G HA2 0.286 4.246 3.960 -0.000 0.000 0.291 443 G HA3 0.286 4.246 3.960 -0.000 0.000 0.291 443 G C -1.851 173.087 174.900 0.063 0.000 1.290 443 G CA -0.685 44.449 45.100 0.056 0.000 0.857 443 G HN 0.198 nan 8.290 nan 0.000 0.520 444 Q N -1.591 118.251 119.800 0.070 0.000 2.416 444 Q HA 0.826 5.166 4.340 -0.000 0.000 0.279 444 Q C -0.321 175.724 176.000 0.075 0.000 1.101 444 Q CA -1.131 54.722 55.803 0.083 0.000 0.830 444 Q CB 2.443 31.238 28.738 0.095 0.000 1.402 444 Q HN 1.098 nan 8.270 nan 0.000 0.445 445 M N 0.011 119.652 119.600 0.068 0.000 2.393 445 M HA 0.531 5.011 4.480 -0.000 0.000 0.299 445 M C -1.230 175.106 176.300 0.059 0.000 1.103 445 M CA -0.720 54.563 55.300 -0.029 0.000 0.910 445 M CB 1.789 34.245 32.600 -0.241 0.000 1.659 445 M HN 0.794 nan 8.290 nan 0.000 0.445 446 H N 1.125 120.297 119.070 0.169 0.000 3.047 446 H HA -0.160 4.396 4.556 -0.000 0.000 0.263 446 H C 1.161 176.507 175.328 0.029 0.000 1.168 446 H CA 1.624 57.751 56.048 0.132 0.000 1.152 446 H CB -2.167 27.677 29.762 0.136 0.000 1.278 446 H HN 1.484 nan 8.280 nan 0.000 0.339 447 G N -0.862 107.990 108.800 0.087 0.000 2.180 447 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.263 447 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.263 447 G C 1.166 175.976 174.900 -0.151 0.000 0.989 447 G CA 2.043 47.005 45.100 -0.229 0.000 0.692 447 G HN 1.176 nan 8.290 nan 0.000 0.526 448 T N -4.676 109.819 114.554 -0.097 0.000 2.966 448 T HA 0.484 4.834 4.350 -0.000 0.000 0.254 448 T C 0.488 174.969 174.700 -0.366 0.000 0.961 448 T CA 0.336 62.279 62.100 -0.262 0.000 0.915 448 T CB 0.589 69.217 68.868 -0.399 0.000 1.186 448 T HN 0.349 nan 8.240 nan 0.000 0.505 449 Y N 0.540 120.851 120.300 0.019 0.000 2.429 449 Y HA 0.719 5.269 4.550 0.000 0.000 0.342 449 Y C -0.208 175.694 175.900 0.005 0.000 1.004 449 Y CA -1.839 56.267 58.100 0.009 0.000 1.075 449 Y CB 1.496 39.953 38.460 -0.005 0.000 1.214 449 Y HN 0.100 nan 8.280 nan 0.000 0.455 450 I N 4.102 124.778 120.570 0.178 0.000 2.441 450 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 450 I C -1.059 175.121 176.117 0.105 0.000 0.994 450 I CA -0.763 60.601 61.300 0.106 0.000 1.144 450 I CB 1.481 39.517 38.000 0.059 0.000 1.314 450 I HN 0.374 nan 8.210 nan 0.000 0.445 451 L N 6.348 127.622 121.223 0.085 0.000 2.325 451 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 451 L C -0.213 176.715 176.870 0.098 0.000 1.004 451 L CA -0.180 54.712 54.840 0.087 0.000 0.823 451 L CB 1.650 43.748 42.059 0.065 0.000 1.236 451 L HN 0.671 nan 8.230 nan 0.000 0.415 452 A N 3.233 126.135 122.820 0.136 0.000 2.532 452 A HA 0.956 5.276 4.320 -0.000 0.000 0.290 452 A C -1.572 176.165 177.584 0.254 0.000 1.143 452 A CA -0.555 51.569 52.037 0.144 0.000 0.728 452 A CB 2.170 21.202 19.000 0.054 0.000 1.317 452 A HN 0.614 nan 8.150 nan 0.000 0.414 453 Q N -0.023 119.934 119.800 0.261 0.000 2.435 453 Q HA 0.680 5.020 4.340 -0.000 0.000 0.282 453 Q C -1.048 175.170 176.000 0.363 0.000 1.020 453 Q CA -0.644 55.374 55.803 0.357 0.000 0.820 453 Q CB 1.401 30.284 28.738 0.242 0.000 1.436 453 Q HN 0.931 nan 8.270 nan 0.000 0.395 454 N N -1.017 117.943 118.700 0.433 0.000 3.204 454 N HA 0.216 4.956 4.740 -0.000 0.000 0.285 454 N C 0.141 175.834 175.510 0.305 0.000 1.536 454 N CA -0.361 52.907 53.050 0.363 0.000 0.832 454 N CB 0.209 38.864 38.487 0.279 0.000 1.645 454 N HN 0.775 nan 8.380 nan 0.000 0.586 455 E N -0.413 119.931 120.200 0.239 0.000 2.171 455 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 455 E C 0.324 177.041 176.600 0.196 0.000 0.997 455 E CA 1.255 57.763 56.400 0.179 0.000 0.810 455 E CB -0.479 29.306 29.700 0.140 0.000 0.738 455 E HN 0.497 nan 8.360 nan 0.000 0.467 456 N N 1.167 120.025 118.700 0.264 0.000 2.270 456 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 456 N C 1.123 176.817 175.510 0.306 0.000 1.016 456 N CA 1.362 54.585 53.050 0.289 0.000 0.870 456 N CB 0.634 39.314 38.487 0.321 0.000 0.979 456 N HN 0.412 nan 8.380 nan 0.000 0.431 457 G N -0.013 108.958 108.800 0.285 0.000 2.347 457 G HA2 0.084 4.044 3.960 -0.000 0.000 0.224 457 G HA3 0.084 4.044 3.960 -0.000 0.000 0.224 457 G C -1.918 172.993 174.900 0.019 0.000 1.318 457 G CA -0.656 44.488 45.100 0.073 0.000 1.016 457 G HN 0.149 nan 8.290 nan 0.000 0.469 458 L N 0.258 121.363 121.223 -0.196 0.000 2.357 458 L HA 0.866 5.206 4.340 -0.000 0.000 0.273 458 L C -1.250 175.450 176.870 -0.283 0.000 1.080 458 L CA -1.200 53.591 54.840 -0.081 0.000 0.803 458 L CB 0.957 43.005 42.059 -0.018 0.000 1.174 458 L HN 0.536 nan 8.230 nan 0.000 0.443 459 Y N 4.848 125.183 120.300 0.059 0.000 2.373 459 Y HA 0.558 5.108 4.550 -0.000 0.000 0.336 459 Y C -0.427 175.476 175.900 0.006 0.000 0.979 459 Y CA -0.635 57.500 58.100 0.058 0.000 1.080 459 Y CB 1.471 39.982 38.460 0.084 0.000 1.190 459 Y HN 0.376 nan 8.280 nan 0.000 0.446 460 I N 5.273 125.894 120.570 0.084 0.000 2.339 460 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 460 I C -0.601 175.576 176.117 0.100 0.000 0.994 460 I CA -0.496 60.834 61.300 0.049 0.000 1.191 460 I CB 1.144 39.103 38.000 -0.068 0.000 1.343 460 I HN 0.457 nan 8.210 nan 0.000 0.458 461 I N 4.890 125.542 120.570 0.137 0.000 2.433 461 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 461 I C -0.271 175.953 176.117 0.180 0.000 1.001 461 I CA -0.610 60.758 61.300 0.115 0.000 1.119 461 I CB 1.922 39.948 38.000 0.043 0.000 1.289 461 I HN 0.520 nan 8.210 nan 0.000 0.438 462 D N 6.291 126.776 120.400 0.142 0.000 2.402 462 D HA 0.008 4.648 4.640 -0.000 0.000 0.235 462 D C 1.142 177.456 176.300 0.024 0.000 1.226 462 D CA -0.022 54.028 54.000 0.082 0.000 0.918 462 D CB 0.993 41.845 40.800 0.087 0.000 1.043 462 D HN 0.659 nan 8.370 nan 0.000 0.506 463 Q N 3.123 122.921 119.800 -0.003 0.000 2.124 463 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 463 Q C 1.334 177.337 176.000 0.005 0.000 0.977 463 Q CA 1.385 57.186 55.803 -0.004 0.000 0.850 463 Q CB -0.339 28.394 28.738 -0.009 0.000 0.901 463 Q HN 0.634 nan 8.270 nan 0.000 0.429 464 H N 0.491 119.518 119.070 -0.072 0.000 2.326 464 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 464 H C 2.052 177.368 175.328 -0.019 0.000 1.081 464 H CA 2.146 58.164 56.048 -0.051 0.000 1.334 464 H CB -0.294 29.426 29.762 -0.071 0.000 1.385 464 H HN 0.409 nan 8.280 nan 0.000 0.504 465 A N 1.068 123.896 122.820 0.013 0.000 1.883 465 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 465 A C 2.638 180.187 177.584 -0.059 0.000 1.186 465 A CA 2.021 54.047 52.037 -0.017 0.000 0.624 465 A CB -1.511 17.518 19.000 0.047 0.000 0.822 465 A HN 0.653 nan 8.150 nan 0.000 0.444 466 A N -0.811 121.981 122.820 -0.047 0.000 1.883 466 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 466 A C 2.111 179.658 177.584 -0.063 0.000 1.186 466 A CA 1.749 53.754 52.037 -0.054 0.000 0.624 466 A CB -0.664 18.304 19.000 -0.053 0.000 0.822 466 A HN 0.662 nan 8.150 nan 0.000 0.444 467 Q N -0.629 119.118 119.800 -0.088 0.000 2.226 467 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 467 Q C 1.950 177.899 176.000 -0.086 0.000 0.975 467 Q CA 1.504 57.254 55.803 -0.089 0.000 0.866 467 Q CB -0.141 28.535 28.738 -0.103 0.000 0.915 467 Q HN 0.767 nan 8.270 nan 0.000 0.440 468 E N 0.318 120.436 120.200 -0.136 0.000 2.046 468 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 468 E C 2.013 178.635 176.600 0.037 0.000 0.982 468 E CA 0.689 57.047 56.400 -0.069 0.000 0.800 468 E CB -0.034 29.598 29.700 -0.114 0.000 0.756 468 E HN 0.053 nan 8.360 nan 0.000 0.449 469 R N 1.514 122.020 120.500 0.009 0.000 2.127 469 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 469 R C 1.931 178.295 176.300 0.106 0.000 1.134 469 R CA 1.155 57.284 56.100 0.048 0.000 0.975 469 R CB -0.537 29.762 30.300 -0.002 0.000 0.865 469 R HN 0.190 nan 8.270 nan 0.000 0.447 470 I N 0.277 120.876 120.570 0.047 0.000 2.202 470 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 470 I C 2.125 178.277 176.117 0.057 0.000 1.091 470 I CA 1.417 62.735 61.300 0.031 0.000 1.368 470 I CB -0.245 37.743 38.000 -0.020 0.000 1.058 470 I HN 0.172 nan 8.210 nan 0.000 0.410 471 K N 0.071 120.523 120.400 0.087 0.000 2.026 471 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 471 K C 2.222 178.999 176.600 0.295 0.000 1.048 471 K CA 1.797 58.181 56.287 0.161 0.000 0.929 471 K CB -0.520 32.142 32.500 0.271 0.000 0.713 471 K HN 0.265 nan 8.250 nan 0.000 0.439 472 Y N 2.480 122.883 120.300 0.172 0.000 2.081 472 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 472 Y C 2.412 178.368 175.900 0.093 0.000 1.163 472 Y CA 2.157 60.346 58.100 0.149 0.000 1.135 472 Y CB -0.308 38.181 38.460 0.047 0.000 0.970 472 Y HN 0.099 nan 8.280 nan 0.000 0.498 473 E N -0.523 119.730 120.200 0.089 0.000 2.097 473 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 473 E C 2.115 178.629 176.600 -0.142 0.000 1.000 473 E CA 1.975 58.352 56.400 -0.038 0.000 0.804 473 E CB -0.916 28.816 29.700 0.053 0.000 0.740 473 E HN 0.692 nan 8.360 nan 0.000 0.454 474 Y N -0.567 119.586 120.300 -0.245 0.000 2.145 474 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 474 Y C 1.699 177.325 175.900 -0.456 0.000 1.145 474 Y CA 1.938 59.810 58.100 -0.380 0.000 1.148 474 Y CB -0.436 37.723 38.460 -0.502 0.000 0.981 474 Y HN 0.080 nan 8.280 nan 0.000 0.507 475 F N 0.068 119.844 119.950 -0.290 0.000 2.187 475 F HA -0.002 4.525 4.527 -0.000 0.000 0.295 475 F C 2.545 178.045 175.800 -0.499 0.000 1.091 475 F CA 1.428 59.178 58.000 -0.417 0.000 1.308 475 F CB -0.779 38.149 39.000 -0.120 0.000 1.030 475 F HN -0.054 nan 8.300 nan 0.000 0.487 476 R N 1.114 121.375 120.500 -0.398 0.000 2.127 476 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 476 R C 1.954 178.051 176.300 -0.338 0.000 1.134 476 R CA 1.801 57.631 56.100 -0.451 0.000 0.975 476 R CB -0.703 29.138 30.300 -0.765 0.000 0.865 476 R HN 0.461 nan 8.270 nan 0.000 0.447 477 E N -0.389 119.579 120.200 -0.387 0.000 2.076 477 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 477 E C 1.277 177.603 176.600 -0.457 0.000 0.979 477 E CA 0.687 56.873 56.400 -0.357 0.000 0.807 477 E CB 0.106 29.602 29.700 -0.340 0.000 0.761 477 E HN 0.073 nan 8.360 nan 0.000 0.454 478 K N 0.547 120.509 120.400 -0.730 0.000 2.026 478 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 478 K C 2.306 178.449 176.600 -0.761 0.000 1.048 478 K CA 1.454 57.085 56.287 -1.092 0.000 0.929 478 K CB -0.815 30.488 32.500 -1.995 0.000 0.713 478 K HN 0.299 nan 8.250 nan 0.000 0.439 479 V N -1.605 118.042 119.914 -0.446 0.000 2.720 479 V HA -0.028 4.092 4.120 -0.000 0.000 0.256 479 V C 2.053 178.156 176.094 0.015 0.000 1.082 479 V CA 2.025 64.339 62.300 0.024 0.000 1.101 479 V CB -1.286 30.602 31.823 0.108 0.000 0.693 479 V HN 0.205 nan 8.190 nan 0.000 0.479 480 G N -0.149 108.594 108.800 -0.096 0.000 2.484 480 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 480 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 480 G C 0.640 175.525 174.900 -0.024 0.000 1.130 480 G CA 0.012 45.078 45.100 -0.056 0.000 0.784 480 G HN 0.656 nan 8.290 nan 0.000 0.543 481 E N 0.113 120.290 120.200 -0.039 0.000 2.442 481 E HA 0.147 4.497 4.350 -0.000 0.000 0.262 481 E C 1.215 177.860 176.600 0.074 0.000 1.004 481 E CA -0.482 55.921 56.400 0.005 0.000 0.928 481 E CB 1.722 31.421 29.700 -0.001 0.000 0.937 481 E HN 0.016 nan 8.360 nan 0.000 0.446 482 V N 2.696 122.645 119.914 0.057 0.000 2.255 482 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 482 V C 0.613 176.762 176.094 0.092 0.000 1.038 482 V CA 1.484 63.824 62.300 0.067 0.000 1.008 482 V CB -0.288 31.560 31.823 0.041 0.000 0.645 482 V HN 0.638 nan 8.190 nan 0.000 0.449 483 E N 1.255 121.504 120.200 0.082 0.000 2.916 483 E HA 0.303 4.653 4.350 -0.000 0.000 0.217 483 E C -2.468 174.193 176.600 0.102 0.000 1.100 483 E CA -1.446 55.000 56.400 0.078 0.000 0.891 483 E CB 0.966 30.688 29.700 0.036 0.000 1.311 483 E HN 0.502 nan 8.360 nan 0.000 0.421 484 P HA 0.024 nan 4.420 nan 0.000 0.274 484 P C -0.197 177.192 177.300 0.148 0.000 1.231 484 P CA -0.314 62.939 63.100 0.255 0.000 0.790 484 P CB 0.924 32.908 31.700 0.473 0.000 0.951 485 E N 0.835 121.124 120.200 0.148 0.000 2.415 485 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 485 E C -0.838 175.756 176.600 -0.009 0.000 0.995 485 E CA -0.266 56.170 56.400 0.060 0.000 0.915 485 E CB 0.528 30.274 29.700 0.077 0.000 0.951 485 E HN 0.138 nan 8.360 nan 0.000 0.449 486 V N 4.797 124.665 119.914 -0.078 0.000 2.483 486 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 486 V C -0.122 175.860 176.094 -0.186 0.000 1.035 486 V CA -0.513 61.694 62.300 -0.154 0.000 0.896 486 V CB 1.630 33.329 31.823 -0.205 0.000 0.986 486 V HN 0.707 nan 8.190 nan 0.000 0.447 487 Q N 3.149 122.767 119.800 -0.303 0.000 2.316 487 Q HA 0.393 4.733 4.340 -0.000 0.000 0.264 487 Q C -0.330 175.457 176.000 -0.355 0.000 0.987 487 Q CA -0.554 55.060 55.803 -0.314 0.000 0.852 487 Q CB 1.675 30.204 28.738 -0.349 0.000 1.287 487 Q HN 0.849 nan 8.270 nan 0.000 0.448 488 E N 4.716 124.791 120.200 -0.208 0.000 2.290 488 E HA 0.130 4.480 4.350 -0.000 0.000 0.277 488 E C -0.671 175.852 176.600 -0.128 0.000 1.035 488 E CA -0.240 56.069 56.400 -0.152 0.000 0.873 488 E CB 0.655 30.297 29.700 -0.096 0.000 1.029 488 E HN 0.585 nan 8.360 nan 0.000 0.419 489 M N 5.007 124.555 119.600 -0.086 0.000 2.238 489 M HA 0.114 4.594 4.480 -0.000 0.000 0.347 489 M C 1.204 177.496 176.300 -0.013 0.000 1.173 489 M CA -0.076 55.219 55.300 -0.008 0.000 1.147 489 M CB 0.702 33.337 32.600 0.059 0.000 1.547 489 M HN 0.627 nan 8.290 nan 0.000 0.455 490 I N 1.276 121.847 120.570 0.002 0.000 2.179 490 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 490 I C 0.532 176.640 176.117 -0.015 0.000 1.088 490 I CA 0.964 62.260 61.300 -0.007 0.000 1.357 490 I CB -0.160 37.842 38.000 0.003 0.000 1.051 490 I HN 0.417 nan 8.210 nan 0.000 0.409 491 V N 3.207 123.114 119.914 -0.012 0.000 2.326 491 V HA 0.292 4.412 4.120 -0.000 0.000 0.281 491 V C -2.040 174.027 176.094 -0.045 0.000 1.015 491 V CA -1.570 60.711 62.300 -0.032 0.000 0.823 491 V CB 0.812 32.617 31.823 -0.031 0.000 1.009 491 V HN 0.075 nan 8.190 nan 0.000 0.436 492 P HA 0.241 nan 4.420 nan 0.000 0.270 492 P C -0.727 176.480 177.300 -0.154 0.000 1.223 492 P CA -0.144 62.899 63.100 -0.095 0.000 0.785 492 P CB 1.172 32.796 31.700 -0.127 0.000 0.923 493 L N 0.651 121.758 121.223 -0.192 0.000 2.344 493 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 493 L C 0.570 177.126 176.870 -0.524 0.000 1.035 493 L CA -0.378 54.230 54.840 -0.386 0.000 0.807 493 L CB 1.525 43.330 42.059 -0.425 0.000 1.237 493 L HN 0.295 nan 8.230 nan 0.000 0.442 494 T N 1.642 115.776 114.554 -0.701 0.000 2.841 494 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 494 T C -0.934 173.256 174.700 -0.850 0.000 0.991 494 T CA -0.333 61.391 62.100 -0.628 0.000 0.966 494 T CB 0.729 69.339 68.868 -0.431 0.000 0.962 494 T HN 0.087 nan 8.240 nan 0.000 0.438 495 F N 2.494 122.268 119.950 -0.293 0.000 2.495 495 F HA 0.485 5.012 4.527 -0.000 0.000 0.327 495 F C 0.652 176.107 175.800 -0.576 0.000 1.103 495 F CA -1.007 56.751 58.000 -0.403 0.000 0.949 495 F CB 1.440 40.310 39.000 -0.217 0.000 1.142 495 F HN 0.475 nan 8.300 nan 0.000 0.457 496 H N 2.398 121.362 119.070 -0.177 0.000 2.492 496 H HA 0.500 5.056 4.556 -0.000 0.000 0.345 496 H C -1.254 173.849 175.328 -0.374 0.000 1.136 496 H CA -0.620 55.346 56.048 -0.137 0.000 1.202 496 H CB 1.903 31.645 29.762 -0.034 0.000 1.524 496 H HN 0.557 nan 8.280 nan 0.000 0.506 497 Y N -0.431 120.053 120.300 0.306 0.000 2.638 497 Y HA 0.197 4.747 4.550 -0.000 0.000 0.339 497 Y C 0.621 176.619 175.900 0.164 0.000 1.084 497 Y CA -0.904 57.321 58.100 0.209 0.000 1.068 497 Y CB 1.464 40.049 38.460 0.207 0.000 1.294 497 Y HN 0.614 nan 8.280 nan 0.000 0.480 498 S N -1.158 114.726 115.700 0.306 0.000 2.645 498 S HA 0.167 4.637 4.470 -0.000 0.000 0.266 498 S C 0.765 175.472 174.600 0.179 0.000 1.258 498 S CA 0.021 58.334 58.200 0.188 0.000 0.990 498 S CB 1.089 64.370 63.200 0.135 0.000 0.967 498 S HN 0.697 nan 8.310 nan 0.000 0.556 499 T N 2.159 116.788 114.554 0.125 0.000 2.708 499 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 499 T C 1.680 176.435 174.700 0.091 0.000 1.037 499 T CA 1.788 63.952 62.100 0.106 0.000 1.146 499 T CB -0.743 68.170 68.868 0.075 0.000 0.865 499 T HN 0.637 nan 8.240 nan 0.000 0.435 500 N N 1.204 119.948 118.700 0.074 0.000 2.104 500 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 500 N C 1.893 177.429 175.510 0.043 0.000 1.024 500 N CA 1.175 54.257 53.050 0.053 0.000 0.853 500 N CB -0.307 38.207 38.487 0.045 0.000 1.008 500 N HN 0.587 nan 8.380 nan 0.000 0.424 501 E N 0.510 120.742 120.200 0.053 0.000 2.072 501 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 501 E C 1.958 178.525 176.600 -0.055 0.000 0.985 501 E CA 1.006 57.397 56.400 -0.015 0.000 0.801 501 E CB -0.111 29.611 29.700 0.038 0.000 0.750 501 E HN 0.357 nan 8.360 nan 0.000 0.452 502 A N 1.165 124.034 122.820 0.080 0.000 1.972 502 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 502 A C 2.165 179.814 177.584 0.108 0.000 1.169 502 A CA 1.029 53.167 52.037 0.167 0.000 0.635 502 A CB -0.552 18.626 19.000 0.297 0.000 0.810 502 A HN 0.119 nan 8.150 nan 0.000 0.446 503 L N -0.772 120.495 121.223 0.074 0.000 2.027 503 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 503 L C 2.456 179.349 176.870 0.039 0.000 1.074 503 L CA 1.282 56.156 54.840 0.057 0.000 0.745 503 L CB -0.528 41.559 42.059 0.047 0.000 0.898 503 L HN 0.347 nan 8.230 nan 0.000 0.433 504 I N -0.101 120.487 120.570 0.031 0.000 2.264 504 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 504 I C 2.421 178.603 176.117 0.108 0.000 1.111 504 I CA 1.495 62.843 61.300 0.081 0.000 1.382 504 I CB -0.218 37.796 38.000 0.023 0.000 1.060 504 I HN 0.202 nan 8.210 nan 0.000 0.418 505 I N 0.263 120.801 120.570 -0.055 0.000 2.226 505 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 505 I C 2.508 178.598 176.117 -0.045 0.000 1.100 505 I CA 1.175 62.388 61.300 -0.144 0.000 1.374 505 I CB -0.376 37.371 38.000 -0.421 0.000 1.057 505 I HN 0.218 nan 8.210 nan 0.000 0.413 506 E N 0.396 120.604 120.200 0.013 0.000 2.150 506 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 506 E C 1.996 178.595 176.600 -0.003 0.000 0.985 506 E CA 0.991 57.419 56.400 0.047 0.000 0.814 506 E CB -0.265 29.485 29.700 0.083 0.000 0.752 506 E HN 0.565 nan 8.360 nan 0.000 0.466 507 Q N -0.052 119.722 119.800 -0.044 0.000 2.369 507 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 507 Q C 0.319 176.099 176.000 -0.366 0.000 0.963 507 Q CA 0.898 56.583 55.803 -0.196 0.000 0.894 507 Q CB 0.097 28.683 28.738 -0.253 0.000 0.965 507 Q HN 0.364 nan 8.270 nan 0.000 0.475 508 H N -1.543 117.504 119.070 -0.037 0.000 2.510 508 H HA 0.180 4.736 4.556 -0.000 0.000 0.266 508 H C 0.701 176.006 175.328 -0.038 0.000 1.146 508 H CA -0.305 55.719 56.048 -0.041 0.000 0.993 508 H CB 0.788 30.511 29.762 -0.065 0.000 1.727 508 H HN -0.025 nan 8.280 nan 0.000 0.590 509 K N 0.702 121.129 120.400 0.045 0.000 2.063 509 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 509 K C 1.857 178.494 176.600 0.062 0.000 1.048 509 K CA 1.420 57.735 56.287 0.047 0.000 0.928 509 K CB 0.198 32.731 32.500 0.055 0.000 0.713 509 K HN 0.249 nan 8.250 nan 0.000 0.442 510 Q N 0.264 120.096 119.800 0.054 0.000 2.046 510 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 510 Q C 2.053 178.093 176.000 0.067 0.000 0.975 510 Q CA 1.519 57.359 55.803 0.061 0.000 0.836 510 Q CB -0.262 28.500 28.738 0.041 0.000 0.896 510 Q HN 0.326 nan 8.270 nan 0.000 0.428 511 E N 0.792 121.035 120.200 0.072 0.000 2.085 511 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 511 E C 2.144 178.767 176.600 0.039 0.000 0.994 511 E CA 0.731 57.173 56.400 0.070 0.000 0.801 511 E CB -0.324 29.445 29.700 0.114 0.000 0.743 511 E HN 0.218 nan 8.360 nan 0.000 0.453 512 L N 0.580 121.819 121.223 0.025 0.000 2.046 512 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 512 L C 2.287 179.128 176.870 -0.049 0.000 1.077 512 L CA 1.313 56.135 54.840 -0.030 0.000 0.747 512 L CB -0.286 41.740 42.059 -0.054 0.000 0.896 512 L HN 0.181 nan 8.230 nan 0.000 0.432 513 E N -0.377 119.839 120.200 0.026 0.000 2.077 513 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 513 E C 2.198 178.863 176.600 0.108 0.000 0.989 513 E CA 1.507 57.969 56.400 0.103 0.000 0.800 513 E CB -0.090 29.758 29.700 0.247 0.000 0.746 513 E HN 0.477 nan 8.360 nan 0.000 0.452 514 S N 0.176 115.934 115.700 0.098 0.000 2.547 514 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 514 S C 1.672 176.338 174.600 0.110 0.000 0.980 514 S CA 0.560 58.826 58.200 0.110 0.000 0.941 514 S CB 0.455 63.704 63.200 0.083 0.000 0.763 514 S HN 0.096 nan 8.310 nan 0.000 0.532 515 V N 0.074 120.026 119.914 0.063 0.000 3.380 515 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 515 V C 1.296 177.462 176.094 0.121 0.000 1.434 515 V CA 0.605 62.968 62.300 0.106 0.000 1.075 515 V CB -0.058 31.796 31.823 0.053 0.000 0.954 515 V HN 0.759 nan 8.190 nan 0.000 0.444 516 G N 0.170 108.895 108.800 -0.126 0.000 2.179 516 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 516 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 516 G C 0.120 174.415 174.900 -1.008 0.000 0.990 516 G CA 0.064 44.853 45.100 -0.519 0.000 0.646 516 G HN 0.546 nan 8.290 nan 0.000 0.517 517 V N 1.826 121.351 119.914 -0.649 0.000 2.368 517 V HA 0.604 4.724 4.120 -0.000 0.000 0.266 517 V C -0.257 175.537 176.094 -0.501 0.000 1.045 517 V CA -0.326 61.688 62.300 -0.476 0.000 0.899 517 V CB 0.433 32.146 31.823 -0.183 0.000 1.006 517 V HN 0.229 nan 8.190 nan 0.000 0.470 518 F N 5.538 125.504 119.950 0.026 0.000 2.319 518 F HA 0.523 5.050 4.527 -0.000 0.000 0.356 518 F C 0.104 175.944 175.800 0.068 0.000 1.100 518 F CA -0.792 57.224 58.000 0.028 0.000 1.220 518 F CB 0.309 39.306 39.000 -0.004 0.000 1.506 518 F HN 0.233 nan 8.300 nan 0.000 0.512 519 L N 2.543 123.888 121.223 0.202 0.000 2.395 519 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 519 L C -0.025 177.027 176.870 0.304 0.000 1.133 519 L CA -0.158 54.819 54.840 0.228 0.000 0.812 519 L CB 1.065 43.163 42.059 0.066 0.000 1.125 519 L HN 0.466 nan 8.230 nan 0.000 0.452 520 E N 0.789 121.211 120.200 0.370 0.000 2.256 520 E HA 0.242 4.592 4.350 -0.000 0.000 0.268 520 E C -0.943 175.843 176.600 0.311 0.000 0.877 520 E CA -0.661 55.920 56.400 0.302 0.000 0.757 520 E CB 1.963 31.774 29.700 0.185 0.000 1.183 520 E HN 0.626 nan 8.360 nan 0.000 0.418 521 S N 1.690 117.497 115.700 0.178 0.000 2.552 521 S HA 0.088 4.558 4.470 -0.000 0.000 0.289 521 S C -0.225 174.418 174.600 0.072 0.000 1.304 521 S CA -0.210 57.930 58.200 -0.101 0.000 1.063 521 S CB 0.259 63.408 63.200 -0.085 0.000 0.848 521 S HN 0.530 nan 8.310 nan 0.000 0.499 522 F N 2.561 122.396 119.950 -0.191 0.000 2.708 522 F HA 0.542 5.069 4.527 -0.000 0.000 0.344 522 F C 0.642 176.399 175.800 -0.071 0.000 1.447 522 F CA 0.700 58.651 58.000 -0.082 0.000 1.140 522 F CB 0.348 39.325 39.000 -0.039 0.000 1.657 522 F HN 1.340 nan 8.300 nan 0.000 0.598 523 G N 1.299 109.965 108.800 -0.222 0.000 2.685 523 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.387 523 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.387 523 G C -0.557 174.273 174.900 -0.117 0.000 1.324 523 G CA -0.581 44.407 45.100 -0.186 0.000 0.878 523 G HN 1.156 nan 8.290 nan 0.000 0.527 524 S N 0.236 115.896 115.700 -0.068 0.000 2.528 524 S HA 0.472 4.942 4.470 -0.000 0.000 0.277 524 S C 0.940 175.551 174.600 0.019 0.000 1.297 524 S CA 0.641 58.823 58.200 -0.031 0.000 1.052 524 S CB 1.204 64.399 63.200 -0.008 0.000 0.917 524 S HN 1.914 nan 8.310 nan 0.000 0.492 525 N N 0.231 118.957 118.700 0.043 0.000 2.800 525 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 525 N C -0.859 174.814 175.510 0.272 0.000 1.078 525 N CA 1.426 54.591 53.050 0.192 0.000 0.804 525 N CB -1.811 36.787 38.487 0.185 0.000 1.135 525 N HN 0.659 nan 8.380 nan 0.000 0.565 526 S N -0.656 115.101 115.700 0.095 0.000 2.536 526 S HA 0.757 5.227 4.470 -0.000 0.000 0.287 526 S C -0.889 173.684 174.600 -0.045 0.000 1.101 526 S CA -0.598 57.718 58.200 0.194 0.000 0.950 526 S CB 1.882 65.276 63.200 0.324 0.000 1.056 526 S HN 0.210 nan 8.310 nan 0.000 0.481 527 Y N 1.154 121.599 120.300 0.242 0.000 2.605 527 Y HA 0.706 5.256 4.550 -0.000 0.000 0.343 527 Y C 0.036 176.000 175.900 0.106 0.000 1.036 527 Y CA -1.220 57.025 58.100 0.242 0.000 1.065 527 Y CB 1.237 39.884 38.460 0.312 0.000 1.288 527 Y HN 0.662 nan 8.280 nan 0.000 0.481 528 I N -1.103 119.594 120.570 0.213 0.000 2.785 528 I HA 0.893 5.063 4.170 -0.000 0.000 0.302 528 I C -1.586 174.600 176.117 0.114 0.000 1.069 528 I CA -1.234 60.060 61.300 -0.010 0.000 1.045 528 I CB 2.155 39.994 38.000 -0.268 0.000 1.236 528 I HN 0.250 nan 8.210 nan 0.000 0.429 529 V N 4.807 124.759 119.914 0.062 0.000 2.444 529 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 529 V C 0.544 176.669 176.094 0.051 0.000 1.022 529 V CA -0.415 61.962 62.300 0.128 0.000 0.850 529 V CB 1.437 33.394 31.823 0.223 0.000 0.992 529 V HN 0.811 nan 8.190 nan 0.000 0.426 530 R N 1.981 122.517 120.500 0.059 0.000 2.373 530 R HA 0.344 4.684 4.340 -0.000 0.000 0.221 530 R C 0.262 176.567 176.300 0.008 0.000 0.893 530 R CA 0.393 56.497 56.100 0.008 0.000 1.049 530 R CB 0.863 31.153 30.300 -0.017 0.000 1.119 530 R HN 0.848 nan 8.270 nan 0.000 0.535 531 C N -0.912 118.424 119.300 0.060 0.000 3.321 531 C HA 0.618 5.078 4.460 -0.000 0.000 0.329 531 C C -1.067 173.994 174.990 0.118 0.000 1.394 531 C CA -1.039 57.974 59.018 -0.009 0.000 1.291 531 C CB 1.807 29.495 27.740 -0.086 0.000 1.606 531 C HN 0.474 nan 8.230 nan 0.000 0.463 532 H N -1.861 117.181 119.070 -0.047 0.000 3.042 532 H HA 0.621 5.177 4.556 -0.000 0.000 0.346 532 H C -3.485 171.557 175.328 -0.477 0.000 1.294 532 H CA -1.588 54.266 56.048 -0.324 0.000 1.141 532 H CB 0.894 30.347 29.762 -0.516 0.000 1.872 532 H HN 0.417 nan 8.280 nan 0.000 0.541 533 P HA 0.032 nan 4.420 nan 0.000 0.264 533 P C 0.746 177.705 177.300 -0.570 0.000 1.193 533 P CA 0.677 63.307 63.100 -0.784 0.000 0.763 533 P CB 0.549 31.323 31.700 -1.544 0.000 0.810 534 A N 4.840 127.494 122.820 -0.277 0.000 2.131 534 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 534 A C 1.465 179.140 177.584 0.152 0.000 1.158 534 A CA 0.959 52.979 52.037 -0.029 0.000 0.665 534 A CB -1.184 17.833 19.000 0.028 0.000 0.795 534 A HN 0.812 nan 8.150 nan 0.000 0.460 535 W N -2.804 118.656 121.300 0.266 0.000 3.256 535 W HA 0.300 4.960 4.660 0.000 0.000 0.269 535 W C -0.584 176.270 176.519 0.559 0.000 1.310 535 W CA -0.941 56.620 57.345 0.360 0.000 1.673 535 W CB -0.720 28.909 29.460 0.282 0.000 1.115 535 W HN 0.079 nan 8.180 nan 0.000 0.686 536 F N 3.612 123.540 119.950 -0.036 0.000 2.629 536 F HA 0.125 4.652 4.527 -0.000 0.000 0.369 536 F C -1.554 174.343 175.800 0.161 0.000 1.125 536 F CA -2.600 55.385 58.000 -0.025 0.000 1.330 536 F CB -0.569 38.237 39.000 -0.323 0.000 1.071 536 F HN -0.360 nan 8.300 nan 0.000 0.595 537 P HA -0.061 nan 4.420 nan 0.000 0.257 537 P C -0.393 176.978 177.300 0.118 0.000 1.189 537 P CA 0.163 63.380 63.100 0.195 0.000 0.780 537 P CB 0.130 31.839 31.700 0.015 0.000 0.772 538 K N 2.978 123.471 120.400 0.154 0.000 2.484 538 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 538 K C 1.387 178.027 176.600 0.067 0.000 1.013 538 K CA 1.048 57.404 56.287 0.116 0.000 1.029 538 K CB -0.401 32.173 32.500 0.123 0.000 0.902 538 K HN 0.712 nan 8.250 nan 0.000 0.481 539 G N 3.320 112.149 108.800 0.049 0.000 2.199 539 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 539 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 539 G C 0.201 175.106 174.900 0.007 0.000 0.982 539 G CA 0.502 45.620 45.100 0.031 0.000 0.632 539 G HN 0.731 nan 8.290 nan 0.000 0.529 540 E N -0.325 119.867 120.200 -0.014 0.000 2.887 540 E HA 0.323 4.673 4.350 -0.000 0.000 0.206 540 E C 1.226 177.776 176.600 -0.082 0.000 0.983 540 E CA -0.053 56.322 56.400 -0.041 0.000 1.141 540 E CB 0.431 30.102 29.700 -0.048 0.000 1.061 540 E HN 0.467 nan 8.360 nan 0.000 0.468 541 E N 1.115 121.263 120.200 -0.086 0.000 2.028 541 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 541 E C 2.079 178.658 176.600 -0.034 0.000 0.984 541 E CA 1.344 57.670 56.400 -0.123 0.000 0.800 541 E CB -0.082 29.418 29.700 -0.334 0.000 0.758 541 E HN 0.283 nan 8.360 nan 0.000 0.448 542 A N 1.188 124.016 122.820 0.014 0.000 1.865 542 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 542 A C 2.005 179.641 177.584 0.088 0.000 1.191 542 A CA 1.963 54.059 52.037 0.098 0.000 0.623 542 A CB -0.644 18.408 19.000 0.086 0.000 0.826 542 A HN 0.137 nan 8.150 nan 0.000 0.444 543 E N -0.446 119.768 120.200 0.024 0.000 2.058 543 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 543 E C 1.900 178.465 176.600 -0.059 0.000 0.997 543 E CA 1.292 57.688 56.400 -0.006 0.000 0.801 543 E CB -0.489 29.198 29.700 -0.023 0.000 0.746 543 E HN 0.522 nan 8.360 nan 0.000 0.450 544 L N 0.446 121.602 121.223 -0.111 0.000 2.017 544 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 544 L C 2.015 178.781 176.870 -0.173 0.000 1.073 544 L CA 1.524 56.245 54.840 -0.198 0.000 0.745 544 L CB -0.320 41.524 42.059 -0.359 0.000 0.894 544 L HN 0.154 nan 8.230 nan 0.000 0.432 545 I N -0.404 120.112 120.570 -0.089 0.000 2.099 545 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 545 I C 2.576 178.592 176.117 -0.168 0.000 1.066 545 I CA 1.913 63.184 61.300 -0.047 0.000 1.324 545 I CB -0.433 37.624 38.000 0.095 0.000 1.037 545 I HN 0.428 nan 8.210 nan 0.000 0.401 546 E N 0.839 120.920 120.200 -0.199 0.000 2.118 546 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 546 E C 2.105 178.580 176.600 -0.208 0.000 0.992 546 E CA 1.568 57.757 56.400 -0.353 0.000 0.804 546 E CB -0.035 29.538 29.700 -0.212 0.000 0.741 546 E HN 0.472 nan 8.360 nan 0.000 0.458 547 E N 0.219 120.333 120.200 -0.143 0.000 2.072 547 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 547 E C 2.132 178.653 176.600 -0.131 0.000 0.985 547 E CA 1.060 57.389 56.400 -0.117 0.000 0.801 547 E CB -0.054 29.582 29.700 -0.106 0.000 0.750 547 E HN 0.368 nan 8.360 nan 0.000 0.452 548 I N 0.760 121.239 120.570 -0.151 0.000 2.315 548 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 548 I C 2.275 178.295 176.117 -0.162 0.000 1.117 548 I CA 0.800 62.012 61.300 -0.146 0.000 1.404 548 I CB -0.145 37.770 38.000 -0.142 0.000 1.071 548 I HN 0.196 nan 8.210 nan 0.000 0.419 549 I N 0.234 120.687 120.570 -0.195 0.000 2.252 549 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 549 I C 2.625 178.618 176.117 -0.208 0.000 1.102 549 I CA 1.112 62.271 61.300 -0.235 0.000 1.385 549 I CB -0.317 37.506 38.000 -0.295 0.000 1.064 549 I HN 0.237 nan 8.210 nan 0.000 0.414 550 Q N 0.956 120.664 119.800 -0.153 0.000 2.170 550 Q HA -0.273 4.067 4.340 -0.000 0.000 0.203 550 Q C 2.043 177.978 176.000 -0.109 0.000 0.976 550 Q CA 1.719 57.459 55.803 -0.104 0.000 0.858 550 Q CB -0.225 28.472 28.738 -0.067 0.000 0.907 550 Q HN 0.404 nan 8.270 nan 0.000 0.433 551 Q N -0.925 118.804 119.800 -0.119 0.000 2.079 551 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 551 Q C 1.841 177.753 176.000 -0.146 0.000 0.974 551 Q CA 1.703 57.440 55.803 -0.112 0.000 0.840 551 Q CB -0.259 28.418 28.738 -0.102 0.000 0.898 551 Q HN 0.310 nan 8.270 nan 0.000 0.430 552 V N 0.450 120.248 119.914 -0.194 0.000 2.295 552 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 552 V C 2.300 178.238 176.094 -0.260 0.000 1.049 552 V CA 1.732 63.861 62.300 -0.284 0.000 1.024 552 V CB -0.638 30.987 31.823 -0.330 0.000 0.648 552 V HN 0.381 nan 8.190 nan 0.000 0.447 553 L N -0.176 120.924 121.223 -0.205 0.000 1.989 553 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 553 L C 2.426 179.235 176.870 -0.102 0.000 1.071 553 L CA 1.871 56.621 54.840 -0.151 0.000 0.749 553 L CB -0.957 41.023 42.059 -0.133 0.000 0.890 553 L HN 0.318 nan 8.230 nan 0.000 0.431 554 D N -0.297 120.049 120.400 -0.090 0.000 2.182 554 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 554 D C 2.355 178.618 176.300 -0.062 0.000 0.986 554 D CA 1.389 55.353 54.000 -0.061 0.000 0.847 554 D CB -0.019 40.750 40.800 -0.053 0.000 0.942 554 D HN 0.223 nan 8.370 nan 0.000 0.467 555 S N -0.397 115.248 115.700 -0.091 0.000 2.425 555 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 555 S C 1.215 175.776 174.600 -0.066 0.000 1.024 555 S CA 0.411 58.562 58.200 -0.082 0.000 0.951 555 S CB 0.553 63.686 63.200 -0.111 0.000 0.796 555 S HN 0.230 nan 8.310 nan 0.000 0.498 556 K N -0.308 120.041 120.400 -0.085 0.000 4.770 556 K HA -0.178 4.142 4.320 -0.000 0.000 0.417 556 K C -0.522 176.119 176.600 0.067 0.000 0.474 556 K CA 1.719 57.996 56.287 -0.018 0.000 1.797 556 K CB -1.083 31.421 32.500 0.007 0.000 1.001 556 K HN 0.420 nan 8.250 nan 0.000 0.567 557 N N 0.404 119.129 118.700 0.042 0.000 2.352 557 N HA 0.556 5.296 4.740 -0.000 0.000 0.291 557 N C -1.322 174.226 175.510 0.063 0.000 1.040 557 N CA -0.401 52.744 53.050 0.158 0.000 0.864 557 N CB 2.563 41.119 38.487 0.115 0.000 1.440 557 N HN 0.173 nan 8.380 nan 0.000 0.483 558 I N 1.203 121.843 120.570 0.117 0.000 2.775 558 I HA 0.214 4.384 4.170 -0.000 0.000 0.295 558 I C -1.501 174.680 176.117 0.107 0.000 1.287 558 I CA -0.764 60.547 61.300 0.018 0.000 1.029 558 I CB 2.225 40.154 38.000 -0.118 0.000 1.282 558 I HN 0.494 nan 8.210 nan 0.000 0.426 559 D N 6.206 126.644 120.400 0.063 0.000 2.385 559 D HA 0.308 4.948 4.640 -0.000 0.000 0.254 559 D C 1.127 177.454 176.300 0.047 0.000 1.053 559 D CA -0.556 53.483 54.000 0.065 0.000 0.992 559 D CB 1.363 42.188 40.800 0.043 0.000 1.145 559 D HN 0.511 nan 8.370 nan 0.000 0.523 560 I N -0.531 120.067 120.570 0.046 0.000 2.399 560 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 560 I C 2.296 178.428 176.117 0.026 0.000 1.146 560 I CA 1.214 62.537 61.300 0.038 0.000 1.412 560 I CB -0.254 37.769 38.000 0.038 0.000 1.076 560 I HN 0.472 nan 8.210 nan 0.000 0.432 561 K N 1.404 121.818 120.400 0.023 0.000 2.007 561 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 561 K C 2.161 178.772 176.600 0.017 0.000 1.047 561 K CA 1.193 57.491 56.287 0.019 0.000 0.937 561 K CB 0.079 32.589 32.500 0.017 0.000 0.718 561 K HN 0.120 nan 8.250 nan 0.000 0.438 562 K N 0.469 120.877 120.400 0.013 0.000 2.057 562 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 562 K C 2.098 178.698 176.600 0.000 0.000 1.049 562 K CA 1.152 57.443 56.287 0.006 0.000 0.931 562 K CB -0.171 32.328 32.500 -0.001 0.000 0.714 562 K HN 0.087 nan 8.250 nan 0.000 0.440 563 L N 1.569 122.789 121.223 -0.005 0.000 2.056 563 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 563 L C 2.125 178.993 176.870 -0.003 0.000 1.078 563 L CA 1.523 56.353 54.840 -0.017 0.000 0.749 563 L CB -0.239 41.806 42.059 -0.023 0.000 0.901 563 L HN 0.031 nan 8.230 nan 0.000 0.433 564 R N -0.563 119.944 120.500 0.012 0.000 2.091 564 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 564 R C 2.079 178.391 176.300 0.020 0.000 1.136 564 R CA 1.470 57.580 56.100 0.016 0.000 0.959 564 R CB -0.354 29.953 30.300 0.013 0.000 0.856 564 R HN 0.455 nan 8.270 nan 0.000 0.437 565 E N 0.794 121.017 120.200 0.039 0.000 2.017 565 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 565 E C 1.937 178.582 176.600 0.075 0.000 0.997 565 E CA 1.031 57.486 56.400 0.092 0.000 0.804 565 E CB -0.218 29.529 29.700 0.079 0.000 0.757 565 E HN 0.337 nan 8.360 nan 0.000 0.448 566 E N 1.025 121.238 120.200 0.022 0.000 2.049 566 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 566 E C 2.064 178.655 176.600 -0.016 0.000 1.007 566 E CA 1.358 57.756 56.400 -0.004 0.000 0.809 566 E CB -0.355 29.329 29.700 -0.027 0.000 0.749 566 E HN 0.243 nan 8.360 nan 0.000 0.450 567 A N 1.525 124.328 122.820 -0.028 0.000 1.902 567 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 567 A C 2.455 179.993 177.584 -0.076 0.000 1.181 567 A CA 2.090 54.087 52.037 -0.066 0.000 0.623 567 A CB -0.578 18.392 19.000 -0.049 0.000 0.818 567 A HN 0.285 nan 8.150 nan 0.000 0.443 568 A N -0.017 122.793 122.820 -0.016 0.000 1.902 568 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 568 A C 2.115 179.747 177.584 0.080 0.000 1.181 568 A CA 1.455 53.485 52.037 -0.011 0.000 0.623 568 A CB -0.604 18.337 19.000 -0.097 0.000 0.818 568 A HN 0.502 nan 8.150 nan 0.000 0.443 569 I N -0.835 119.823 120.570 0.147 0.000 2.127 569 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 569 I C 2.759 178.883 176.117 0.012 0.000 1.075 569 I CA 1.902 63.260 61.300 0.098 0.000 1.334 569 I CB -0.401 37.592 38.000 -0.012 0.000 1.040 569 I HN 0.350 nan 8.210 nan 0.000 0.405 570 M N -0.389 119.184 119.600 -0.045 0.000 2.106 570 M HA -0.294 4.186 4.480 -0.000 0.000 0.259 570 M C 2.393 178.586 176.300 -0.180 0.000 1.068 570 M CA 2.069 57.312 55.300 -0.096 0.000 1.100 570 M CB -0.325 32.197 32.600 -0.130 0.000 1.351 570 M HN 0.258 nan 8.290 nan 0.000 0.404 571 M N -0.813 118.602 119.600 -0.308 0.000 2.200 571 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 571 M C 2.262 178.316 176.300 -0.409 0.000 1.066 571 M CA 1.720 56.663 55.300 -0.596 0.000 1.127 571 M CB -0.404 31.481 32.600 -1.192 0.000 1.379 571 M HN 0.338 nan 8.290 nan 0.000 0.420 572 S N -0.934 114.701 115.700 -0.108 0.000 2.522 572 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 572 S C 1.654 176.304 174.600 0.083 0.000 0.986 572 S CA 0.406 58.698 58.200 0.154 0.000 0.929 572 S CB -0.781 62.590 63.200 0.285 0.000 0.769 572 S HN 0.521 nan 8.310 nan 0.000 0.529 573 C N 2.132 121.452 119.300 0.034 0.000 2.626 573 C HA 0.342 4.802 4.460 -0.000 0.000 0.266 573 C C 1.335 176.348 174.990 0.039 0.000 1.317 573 C CA -0.544 58.508 59.018 0.057 0.000 1.716 573 C CB -1.431 26.355 27.740 0.077 0.000 1.819 573 C HN 0.731 nan 8.230 nan 0.000 0.578 574 K N -0.860 119.543 120.400 0.006 0.000 2.279 574 K HA 0.627 4.947 4.320 -0.000 0.000 0.238 574 K C 0.643 177.267 176.600 0.041 0.000 1.084 574 K CA 0.122 56.414 56.287 0.008 0.000 0.885 574 K CB 0.596 33.073 32.500 -0.040 0.000 1.319 574 K HN 0.002 nan 8.250 nan 0.000 0.494 575 G N 0.358 109.182 108.800 0.040 0.000 2.136 575 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 575 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 575 G C -0.132 174.800 174.900 0.054 0.000 0.989 575 G CA 0.295 45.431 45.100 0.060 0.000 0.682 575 G HN 0.839 nan 8.290 nan 0.000 0.522 576 S N 0.337 116.069 115.700 0.054 0.000 2.700 576 S HA 0.644 5.114 4.470 -0.000 0.000 0.321 576 S C 0.607 175.232 174.600 0.042 0.000 1.161 576 S CA 0.167 58.405 58.200 0.064 0.000 1.078 576 S CB 0.024 63.277 63.200 0.089 0.000 1.302 576 S HN 1.409 nan 8.310 nan 0.000 0.540 582 H N 4.156 123.239 119.070 0.022 0.000 2.525 582 H HA 0.441 4.997 4.556 -0.000 0.000 0.339 582 H C -0.298 175.042 175.328 0.020 0.000 1.109 582 H CA 0.044 56.107 56.048 0.025 0.000 1.352 582 H CB 1.147 30.925 29.762 0.027 0.000 1.461 582 H HN 0.283 nan 8.280 nan 0.000 0.533 583 L N 2.633 123.935 121.223 0.133 0.000 2.401 583 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 583 L C 0.364 177.276 176.870 0.071 0.000 0.991 583 L CA -1.001 53.884 54.840 0.076 0.000 0.818 583 L CB 2.330 44.415 42.059 0.043 0.000 1.321 583 L HN 0.425 nan 8.230 nan 0.000 0.413 584 R N 0.626 121.156 120.500 0.050 0.000 2.649 584 R HA 0.176 4.516 4.340 -0.000 0.000 0.270 584 R C 0.357 176.679 176.300 0.036 0.000 1.105 584 R CA -0.684 55.440 56.100 0.040 0.000 1.193 584 R CB 0.309 30.627 30.300 0.030 0.000 1.120 584 R HN 0.451 nan 8.270 nan 0.000 0.561 585 N N 1.065 119.786 118.700 0.035 0.000 2.520 585 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 585 N C 0.709 176.237 175.510 0.030 0.000 1.068 585 N CA 1.129 54.200 53.050 0.036 0.000 0.911 585 N CB -0.125 38.386 38.487 0.040 0.000 0.961 585 N HN 0.583 nan 8.380 nan 0.000 0.446 586 D N 0.331 120.745 120.400 0.024 0.000 2.120 586 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 586 D C 1.221 177.527 176.300 0.010 0.000 0.972 586 D CA 0.778 54.788 54.000 0.018 0.000 0.837 586 D CB -0.594 40.215 40.800 0.015 0.000 0.989 586 D HN 0.247 nan 8.370 nan 0.000 0.469 587 E N 0.654 120.860 120.200 0.011 0.000 2.130 587 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 587 E C 2.457 179.057 176.600 0.000 0.000 0.998 587 E CA 0.808 57.211 56.400 0.005 0.000 0.806 587 E CB -0.099 29.608 29.700 0.012 0.000 0.738 587 E HN 0.405 nan 8.360 nan 0.000 0.459 588 I N 0.840 121.415 120.570 0.009 0.000 2.202 588 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 588 I C 2.507 178.617 176.117 -0.011 0.000 1.091 588 I CA 1.007 62.310 61.300 0.004 0.000 1.368 588 I CB -0.251 37.761 38.000 0.020 0.000 1.058 588 I HN 0.013 nan 8.210 nan 0.000 0.410 589 K N 1.917 122.314 120.400 -0.004 0.000 2.009 589 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 589 K C 2.137 178.715 176.600 -0.036 0.000 1.049 589 K CA 1.936 58.213 56.287 -0.017 0.000 0.929 589 K CB -0.476 32.029 32.500 0.008 0.000 0.714 589 K HN 0.246 nan 8.250 nan 0.000 0.440 590 A N 1.131 123.935 122.820 -0.026 0.000 1.892 590 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 590 A C 2.314 179.871 177.584 -0.046 0.000 1.188 590 A CA 1.996 54.013 52.037 -0.034 0.000 0.631 590 A CB -0.952 18.032 19.000 -0.027 0.000 0.822 590 A HN 0.494 nan 8.150 nan 0.000 0.447 591 L N -0.671 120.526 121.223 -0.043 0.000 2.046 591 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 591 L C 2.387 179.216 176.870 -0.068 0.000 1.077 591 L CA 1.436 56.246 54.840 -0.050 0.000 0.747 591 L CB -0.228 41.806 42.059 -0.040 0.000 0.896 591 L HN 0.441 nan 8.230 nan 0.000 0.432 592 L N -0.267 120.910 121.223 -0.077 0.000 2.046 592 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 592 L C 2.257 179.053 176.870 -0.124 0.000 1.077 592 L CA 1.364 56.136 54.840 -0.113 0.000 0.747 592 L CB -0.747 41.235 42.059 -0.128 0.000 0.896 592 L HN 0.349 nan 8.230 nan 0.000 0.432 593 D N -0.318 120.021 120.400 -0.103 0.000 2.123 593 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 593 D C 1.745 177.999 176.300 -0.076 0.000 0.976 593 D CA 1.022 54.965 54.000 -0.095 0.000 0.831 593 D CB -0.185 40.568 40.800 -0.079 0.000 0.974 593 D HN 0.239 nan 8.370 nan 0.000 0.469 594 D N 0.588 120.948 120.400 -0.066 0.000 2.133 594 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 594 D C 2.088 178.355 176.300 -0.056 0.000 0.997 594 D CA 0.387 54.353 54.000 -0.057 0.000 0.840 594 D CB -0.263 40.503 40.800 -0.057 0.000 0.947 594 D HN 0.115 nan 8.370 nan 0.000 0.452 595 L N 0.701 121.881 121.223 -0.071 0.000 2.141 595 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 595 L C 2.064 178.887 176.870 -0.079 0.000 1.094 595 L CA 1.512 56.305 54.840 -0.078 0.000 0.763 595 L CB -0.146 41.847 42.059 -0.108 0.000 0.908 595 L HN -0.126 nan 8.230 nan 0.000 0.437 596 R N -1.417 119.029 120.500 -0.090 0.000 2.148 596 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 596 R C 2.150 178.426 176.300 -0.040 0.000 1.088 596 R CA 1.145 57.199 56.100 -0.077 0.000 0.985 596 R CB -0.222 30.020 30.300 -0.098 0.000 0.880 596 R HN 0.354 nan 8.270 nan 0.000 0.451 597 S N 0.077 115.754 115.700 -0.038 0.000 2.423 597 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 597 S C 0.863 175.458 174.600 -0.008 0.000 1.014 597 S CA 0.726 58.911 58.200 -0.024 0.000 0.965 597 S CB 0.013 63.197 63.200 -0.027 0.000 0.785 597 S HN 0.286 nan 8.310 nan 0.000 0.495 598 T N 2.527 117.079 114.554 -0.003 0.000 2.855 598 T HA 0.062 4.412 4.350 -0.000 0.000 0.322 598 T C 1.629 176.350 174.700 0.034 0.000 1.088 598 T CA 0.465 62.578 62.100 0.022 0.000 1.104 598 T CB 0.890 69.774 68.868 0.026 0.000 0.996 598 T HN 0.455 nan 8.240 nan 0.000 0.549 599 S N 0.593 116.325 115.700 0.054 0.000 2.387 599 S HA -0.051 4.419 4.470 -0.000 0.000 0.226 599 S C 0.745 175.381 174.600 0.061 0.000 1.026 599 S CA 0.658 58.890 58.200 0.054 0.000 0.972 599 S CB 0.046 63.286 63.200 0.066 0.000 0.814 599 S HN 0.707 nan 8.310 nan 0.000 0.477 600 D N 1.885 122.324 120.400 0.065 0.000 2.456 600 D HA 0.442 5.082 4.640 -0.000 0.000 0.287 600 D C -2.358 173.985 176.300 0.071 0.000 1.186 600 D CA -2.466 51.574 54.000 0.067 0.000 0.916 600 D CB 1.467 42.284 40.800 0.029 0.000 1.029 600 D HN 0.042 nan 8.370 nan 0.000 0.498 601 P HA 0.037 nan 4.420 nan 0.000 0.222 601 P C 0.954 178.219 177.300 -0.059 0.000 1.153 601 P CA 0.568 63.670 63.100 0.004 0.000 0.798 601 P CB 0.144 31.837 31.700 -0.013 0.000 0.796 602 F N -1.325 118.624 119.950 -0.002 0.000 2.698 602 F HA 0.123 4.650 4.527 -0.000 0.000 0.295 602 F C 0.727 176.533 175.800 0.010 0.000 1.124 602 F CA 0.777 58.784 58.000 0.012 0.000 1.426 602 F CB -0.192 38.817 39.000 0.015 0.000 1.120 602 F HN -0.274 nan 8.300 nan 0.000 0.583 603 T N -0.460 114.180 114.554 0.143 0.000 2.841 603 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 603 T C -0.756 173.951 174.700 0.012 0.000 1.000 603 T CA -0.878 61.268 62.100 0.076 0.000 0.977 603 T CB 1.689 70.592 68.868 0.057 0.000 0.979 603 T HN 0.026 nan 8.240 nan 0.000 0.446 604 C N 4.226 123.535 119.300 0.016 0.000 2.689 604 C HA 0.253 4.713 4.460 -0.000 0.000 0.409 604 C C -1.036 173.901 174.990 -0.089 0.000 1.293 604 C CA -1.540 57.477 59.018 -0.003 0.000 2.136 604 C CB 0.008 27.789 27.740 0.069 0.000 2.719 604 C HN 0.681 nan 8.230 nan 0.000 0.644 605 P HA -0.055 nan 4.420 nan 0.000 0.234 605 P C 0.438 177.423 177.300 -0.525 0.000 1.162 605 P CA 1.539 64.369 63.100 -0.449 0.000 0.759 605 P CB -0.270 31.125 31.700 -0.508 0.000 0.813 606 H N -3.349 115.669 119.070 -0.086 0.000 2.923 606 H HA 0.322 4.878 4.556 -0.000 0.000 0.268 606 H C 1.516 176.822 175.328 -0.035 0.000 1.148 606 H CA 0.681 56.697 56.048 -0.052 0.000 1.146 606 H CB 0.784 30.530 29.762 -0.028 0.000 1.607 606 H HN 0.135 nan 8.280 nan 0.000 0.566 607 G N 2.227 111.049 108.800 0.036 0.000 2.258 607 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 607 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 607 G C 0.611 175.539 174.900 0.046 0.000 1.006 607 G CA -0.027 45.090 45.100 0.028 0.000 0.620 607 G HN 0.438 nan 8.290 nan 0.000 0.511 608 R N 1.092 121.632 120.500 0.067 0.000 2.490 608 R HA 0.517 4.857 4.340 -0.000 0.000 0.280 608 R C -2.716 173.627 176.300 0.071 0.000 1.077 608 R CA -1.592 54.547 56.100 0.065 0.000 1.065 608 R CB 0.177 30.516 30.300 0.065 0.000 1.003 608 R HN 0.125 nan 8.270 nan 0.000 0.470 609 P HA -0.013 nan 4.420 nan 0.000 0.268 609 P C 0.080 177.435 177.300 0.091 0.000 1.208 609 P CA 0.203 63.363 63.100 0.101 0.000 0.777 609 P CB 0.528 32.291 31.700 0.106 0.000 0.875 610 I N 0.668 121.288 120.570 0.084 0.000 3.883 610 I HA 0.188 4.358 4.170 -0.000 0.000 0.305 610 I C 0.646 176.781 176.117 0.030 0.000 1.247 610 I CA 0.465 61.790 61.300 0.041 0.000 1.350 610 I CB 0.277 38.271 38.000 -0.011 0.000 1.194 610 I HN 0.173 nan 8.210 nan 0.000 0.441 611 I N 2.894 123.482 120.570 0.031 0.000 2.410 611 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 611 I C -0.769 175.450 176.117 0.170 0.000 1.009 611 I CA -0.608 60.714 61.300 0.037 0.000 1.111 611 I CB 2.347 40.217 38.000 -0.218 0.000 1.262 611 I HN -0.111 nan 8.210 nan 0.000 0.443 612 I N 5.053 125.688 120.570 0.109 0.000 2.428 612 I HA 0.314 4.484 4.170 -0.000 0.000 0.296 612 I C -0.342 175.769 176.117 -0.011 0.000 0.985 612 I CA -0.414 60.908 61.300 0.038 0.000 1.260 612 I CB 1.301 39.256 38.000 -0.076 0.000 1.389 612 I HN 0.604 nan 8.210 nan 0.000 0.484 613 H N 4.776 123.726 119.070 -0.199 0.000 2.744 613 H HA 0.427 4.983 4.556 -0.000 0.000 0.339 613 H C -1.161 173.976 175.328 -0.318 0.000 1.004 613 H CA -0.438 55.414 56.048 -0.327 0.000 1.257 613 H CB 0.817 30.432 29.762 -0.245 0.000 1.552 613 H HN 0.422 nan 8.280 nan 0.000 0.522 614 H N 3.427 122.084 119.070 -0.687 0.000 2.641 614 H HA 0.208 4.764 4.556 -0.000 0.000 0.295 614 H C 0.120 174.975 175.328 -0.788 0.000 1.070 614 H CA -0.291 55.434 56.048 -0.540 0.000 1.257 614 H CB 0.803 30.390 29.762 -0.291 0.000 1.393 614 H HN 0.750 nan 8.280 nan 0.000 0.464 615 S N 1.520 116.963 115.700 -0.429 0.000 2.584 615 S HA -0.047 4.423 4.470 -0.000 0.000 0.270 615 S C 1.730 176.325 174.600 -0.008 0.000 1.346 615 S CA 0.023 58.158 58.200 -0.108 0.000 1.018 615 S CB 0.992 64.328 63.200 0.226 0.000 0.899 615 S HN 0.708 nan 8.310 nan 0.000 0.542 616 T N -0.549 114.045 114.554 0.067 0.000 2.699 616 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 616 T C 1.485 176.240 174.700 0.091 0.000 1.036 616 T CA 1.795 63.941 62.100 0.077 0.000 1.147 616 T CB -1.169 67.760 68.868 0.102 0.000 0.862 616 T HN 0.792 nan 8.240 nan 0.000 0.446 617 Y N 2.471 122.786 120.300 0.026 0.000 2.053 617 Y HA -0.138 4.412 4.550 -0.000 0.000 0.277 617 Y C 2.424 178.325 175.900 0.003 0.000 1.159 617 Y CA 1.974 60.087 58.100 0.021 0.000 1.125 617 Y CB -0.668 37.807 38.460 0.026 0.000 0.969 617 Y HN 0.322 nan 8.280 nan 0.000 0.492 618 E N -0.275 119.806 120.200 -0.198 0.000 2.219 618 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 618 E C 2.139 178.553 176.600 -0.309 0.000 0.998 618 E CA 1.601 57.805 56.400 -0.326 0.000 0.818 618 E CB -0.220 29.430 29.700 -0.084 0.000 0.741 618 E HN 0.617 nan 8.360 nan 0.000 0.477 619 M N -0.197 119.294 119.600 -0.182 0.000 2.248 619 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 619 M C 1.980 178.281 176.300 0.001 0.000 1.079 619 M CA 1.014 56.257 55.300 -0.095 0.000 1.150 619 M CB 0.081 32.695 32.600 0.023 0.000 1.366 619 M HN -0.093 nan 8.290 nan 0.000 0.433 620 E N 0.744 120.926 120.200 -0.030 0.000 2.085 620 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 620 E C 1.852 178.405 176.600 -0.078 0.000 0.994 620 E CA 1.389 57.786 56.400 -0.005 0.000 0.801 620 E CB -0.150 29.545 29.700 -0.009 0.000 0.743 620 E HN 0.285 nan 8.360 nan 0.000 0.453 621 K N 0.306 120.546 120.400 -0.265 0.000 2.097 621 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 621 K C 2.030 178.503 176.600 -0.212 0.000 1.049 621 K CA 1.702 57.816 56.287 -0.290 0.000 0.933 621 K CB -0.095 32.092 32.500 -0.522 0.000 0.717 621 K HN 0.269 nan 8.250 nan 0.000 0.442 622 M N -1.966 117.477 119.600 -0.261 0.000 2.558 622 M HA 0.091 4.571 4.480 -0.000 0.000 0.255 622 M C 0.643 176.712 176.300 -0.385 0.000 1.113 622 M CA 1.060 56.152 55.300 -0.346 0.000 1.097 622 M CB 0.129 32.437 32.600 -0.485 0.000 1.426 622 M HN -0.081 nan 8.290 nan 0.000 0.488 623 F N 1.187 121.066 119.950 -0.117 0.000 2.602 623 F HA 0.399 4.926 4.527 -0.000 0.000 0.284 623 F C 0.951 176.710 175.800 -0.068 0.000 1.111 623 F CA 0.153 58.102 58.000 -0.085 0.000 1.405 623 F CB 0.341 39.294 39.000 -0.078 0.000 1.121 623 F HN -0.023 nan 8.300 nan 0.000 0.603 624 K N 0.000 120.461 120.400 0.102 0.000 2.780 624 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 624 K CA 0.000 56.316 56.287 0.048 0.000 0.838 624 K CB 0.000 32.521 32.500 0.035 0.000 1.064 624 K HN 0.000 nan 8.250 nan 0.000 0.543