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 3ess_1_A DATA FIRST_RESID 426 DATA SEQUENCE MAVITPQGVT NWTYQELEAT HQALTREGYV FVGYHGTNHV AAQTIVNRIA DATA SEQUENCE PVXXXXXXXX XEKWGGLYVA THAEVAHGYA RIKEGTGEYG LPTRAERDAR DATA SEQUENCE GVMLRVYIPR ASLERFYRTN TPLENAEEHI TQVIGHSLPL RNEAFTGPES DATA SEQUENCE AGGEDETVIG WDMAIHAVAI PSTIPGNAYE ELAIDEEAVA KEQSISTKPP DATA SEQUENCE YKERKDEL 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 426 M HA 0.000 nan 4.480 nan 0.000 0.227 426 M C 0.000 176.241 176.300 -0.099 0.000 1.140 426 M CA 0.000 55.357 55.300 0.095 0.000 0.988 426 M CB 0.000 32.742 32.600 0.237 0.000 1.302 427 A N 0.953 123.691 122.820 -0.137 0.000 2.739 427 A HA -0.066 4.223 4.320 -0.051 0.000 0.296 427 A C -0.531 176.878 177.584 -0.291 0.000 1.488 427 A CA 0.552 52.244 52.037 -0.575 0.000 0.746 427 A CB -2.184 15.962 19.000 -1.423 0.000 1.047 427 A HN 0.661 nan 8.150 nan 0.000 0.477 428 V N 1.458 121.306 119.914 -0.109 0.000 2.415 428 V HA 0.214 4.304 4.120 -0.051 0.000 0.267 428 V C 0.893 176.963 176.094 -0.041 0.000 1.042 428 V CA 0.392 62.656 62.300 -0.061 0.000 1.000 428 V CB 0.726 32.540 31.823 -0.015 0.000 1.015 428 V HN 0.457 nan 8.190 nan 0.000 0.478 429 I N 6.016 126.563 120.570 -0.039 0.000 2.396 429 I HA 0.279 4.418 4.170 -0.051 0.000 0.289 429 I C 0.874 177.009 176.117 0.029 0.000 1.056 429 I CA 0.363 61.665 61.300 0.004 0.000 1.365 429 I CB 1.052 39.064 38.000 0.020 0.000 1.407 429 I HN 0.775 nan 8.210 nan 0.000 0.509 430 T N 2.899 117.466 114.554 0.021 0.000 2.927 430 T HA 0.465 4.784 4.350 -0.051 0.000 0.286 430 T C -2.169 172.473 174.700 -0.096 0.000 1.040 430 T CA -1.942 60.153 62.100 -0.008 0.000 1.010 430 T CB 1.890 70.746 68.868 -0.020 0.000 1.177 430 T HN 0.196 nan 8.240 nan 0.000 0.546 431 P HA 0.076 nan 4.420 nan 0.000 0.226 431 P C 0.306 177.396 177.300 -0.350 0.000 1.153 431 P CA 0.885 63.566 63.100 -0.698 0.000 0.777 431 P CB 0.108 31.479 31.700 -0.549 0.000 0.794 432 Q N -0.331 119.374 119.800 -0.158 0.000 2.719 432 Q HA 0.506 4.816 4.340 -0.051 0.000 0.376 432 Q C -0.136 175.850 176.000 -0.022 0.000 0.856 432 Q CA -0.442 55.316 55.803 -0.074 0.000 1.038 432 Q CB 1.026 29.730 28.738 -0.056 0.000 1.418 432 Q HN 0.072 nan 8.270 nan 0.000 0.395 433 G N -0.460 108.338 108.800 -0.004 0.000 2.484 433 G HA2 -0.107 3.823 3.960 -0.051 0.000 0.685 433 G HA3 -0.107 3.823 3.960 -0.051 0.000 0.685 433 G C -1.215 173.712 174.900 0.045 0.000 1.294 433 G CA -1.118 44.003 45.100 0.036 0.000 0.879 433 G HN 0.089 nan 8.290 nan 0.000 0.646 434 V N 1.993 121.954 119.914 0.078 0.000 2.350 434 V HA 0.687 4.776 4.120 -0.051 0.000 0.276 434 V C 1.124 177.287 176.094 0.114 0.000 1.028 434 V CA 0.329 62.674 62.300 0.075 0.000 0.860 434 V CB 0.796 32.670 31.823 0.085 0.000 0.990 434 V HN 1.347 nan 8.190 nan 0.000 0.453 435 T N 1.165 115.768 114.554 0.082 0.000 2.936 435 T HA 0.443 4.762 4.350 -0.051 0.000 0.282 435 T C 0.300 175.085 174.700 0.142 0.000 1.003 435 T CA -0.503 61.659 62.100 0.104 0.000 1.005 435 T CB 0.625 69.531 68.868 0.063 0.000 1.097 435 T HN 0.705 nan 8.240 nan 0.000 0.532 436 N N -0.068 118.722 118.700 0.150 0.000 2.738 436 N HA -0.142 4.567 4.740 -0.051 0.000 0.249 436 N C -1.269 174.445 175.510 0.339 0.000 1.047 436 N CA 0.865 54.020 53.050 0.175 0.000 0.707 436 N CB -1.315 37.244 38.487 0.119 0.000 0.937 436 N HN 0.745 nan 8.380 nan 0.000 0.545 437 W N 1.403 122.718 121.300 0.026 0.000 2.320 437 W HA 0.215 4.845 4.660 -0.052 0.000 0.287 437 W C -0.257 176.284 176.519 0.037 0.000 1.041 437 W CA -0.457 56.904 57.345 0.027 0.000 1.148 437 W CB 0.593 30.076 29.460 0.039 0.000 1.046 437 W HN 0.123 nan 8.180 nan 0.000 0.295 438 T N -0.264 114.202 114.554 -0.146 0.000 2.881 438 T HA 0.124 4.443 4.350 -0.051 0.000 0.278 438 T C 0.608 175.071 174.700 -0.395 0.000 0.982 438 T CA -0.151 61.842 62.100 -0.179 0.000 0.989 438 T CB 1.662 70.474 68.868 -0.093 0.000 1.058 438 T HN 0.376 nan 8.240 nan 0.000 0.529 439 Y N 1.392 121.527 120.300 -0.275 0.000 2.165 439 Y HA -0.161 4.358 4.550 -0.052 0.000 0.286 439 Y C 2.638 178.371 175.900 -0.279 0.000 1.155 439 Y CA 1.912 59.847 58.100 -0.275 0.000 1.164 439 Y CB -0.584 37.781 38.460 -0.158 0.000 0.978 439 Y HN 0.723 nan 8.280 nan 0.000 0.513 440 Q N 0.351 119.957 119.800 -0.324 0.000 2.124 440 Q HA -0.186 4.123 4.340 -0.051 0.000 0.202 440 Q C 2.114 177.871 176.000 -0.406 0.000 0.977 440 Q CA 2.162 57.773 55.803 -0.321 0.000 0.850 440 Q CB -0.192 28.475 28.738 -0.118 0.000 0.901 440 Q HN 0.609 nan 8.270 nan 0.000 0.429 441 E N 0.014 119.950 120.200 -0.440 0.000 2.072 441 E HA -0.180 4.140 4.350 -0.051 0.000 0.191 441 E C 1.838 178.007 176.600 -0.719 0.000 0.985 441 E CA 0.891 57.019 56.400 -0.454 0.000 0.801 441 E CB -0.162 29.328 29.700 -0.350 0.000 0.750 441 E HN 0.198 nan 8.360 nan 0.000 0.452 442 L N 1.681 122.198 121.223 -1.177 0.000 2.012 442 L HA -0.217 4.093 4.340 -0.051 0.000 0.210 442 L C 2.209 178.790 176.870 -0.481 0.000 1.073 442 L CA 1.981 56.263 54.840 -0.930 0.000 0.748 442 L CB -0.389 41.165 42.059 -0.842 0.000 0.891 442 L HN 0.077 nan 8.230 nan 0.000 0.431 443 E N -0.630 119.159 120.200 -0.685 0.000 2.085 443 E HA -0.244 4.076 4.350 -0.051 0.000 0.194 443 E C 2.071 178.576 176.600 -0.159 0.000 0.994 443 E CA 1.206 57.340 56.400 -0.442 0.000 0.801 443 E CB -0.208 29.151 29.700 -0.569 0.000 0.743 443 E HN 0.648 nan 8.360 nan 0.000 0.453 444 A N 0.077 122.789 122.820 -0.179 0.000 1.969 444 A HA -0.139 4.151 4.320 -0.051 0.000 0.218 444 A C 2.315 179.879 177.584 -0.034 0.000 1.169 444 A CA 1.840 53.829 52.037 -0.080 0.000 0.635 444 A CB -0.705 18.249 19.000 -0.077 0.000 0.810 444 A HN 0.313 nan 8.150 nan 0.000 0.445 445 T N -1.388 113.155 114.554 -0.018 0.000 2.777 445 T HA -0.121 4.198 4.350 -0.051 0.000 0.266 445 T C 1.850 176.550 174.700 -0.001 0.000 1.040 445 T CA 1.720 63.845 62.100 0.041 0.000 1.141 445 T CB -0.411 68.582 68.868 0.210 0.000 0.868 445 T HN 0.799 nan 8.240 nan 0.000 0.444 446 H N 1.401 120.440 119.070 -0.052 0.000 2.319 446 H HA -0.052 4.472 4.556 -0.052 0.000 0.299 446 H C 2.371 177.694 175.328 -0.009 0.000 1.092 446 H CA 1.793 57.829 56.048 -0.019 0.000 1.302 446 H CB -0.154 29.626 29.762 0.030 0.000 1.373 446 H HN 0.358 nan 8.280 nan 0.000 0.497 447 Q N -0.332 119.460 119.800 -0.014 0.000 2.135 447 Q HA -0.138 4.172 4.340 -0.051 0.000 0.204 447 Q C 2.550 178.502 176.000 -0.080 0.000 0.981 447 Q CA 1.275 57.050 55.803 -0.048 0.000 0.856 447 Q CB -0.145 28.598 28.738 0.009 0.000 0.902 447 Q HN 0.635 nan 8.270 nan 0.000 0.425 448 A N 0.756 123.537 122.820 -0.066 0.000 1.902 448 A HA -0.158 4.132 4.320 -0.051 0.000 0.217 448 A C 2.060 179.601 177.584 -0.072 0.000 1.181 448 A CA 1.035 53.040 52.037 -0.054 0.000 0.623 448 A CB -0.674 18.305 19.000 -0.036 0.000 0.818 448 A HN 0.295 nan 8.150 nan 0.000 0.443 449 L N -0.592 120.540 121.223 -0.150 0.000 2.042 449 L HA -0.206 4.103 4.340 -0.051 0.000 0.210 449 L C 2.826 179.673 176.870 -0.039 0.000 1.076 449 L CA 1.868 56.616 54.840 -0.154 0.000 0.749 449 L CB -0.869 40.894 42.059 -0.494 0.000 0.893 449 L HN 0.370 nan 8.230 nan 0.000 0.432 450 T N -1.069 113.407 114.554 -0.129 0.000 2.684 450 T HA -0.266 4.053 4.350 -0.051 0.000 0.267 450 T C 1.991 176.671 174.700 -0.034 0.000 1.036 450 T CA 1.520 63.578 62.100 -0.071 0.000 1.148 450 T CB -0.250 68.556 68.868 -0.103 0.000 0.863 450 T HN 0.272 nan 8.240 nan 0.000 0.436 451 R N 1.076 121.555 120.500 -0.035 0.000 2.152 451 R HA -0.061 4.248 4.340 -0.051 0.000 0.232 451 R C 1.866 178.157 176.300 -0.015 0.000 1.117 451 R CA 1.301 57.387 56.100 -0.023 0.000 0.981 451 R CB -0.052 30.236 30.300 -0.020 0.000 0.870 451 R HN 0.477 nan 8.270 nan 0.000 0.451 452 E N -1.147 119.061 120.200 0.013 0.000 2.502 452 E HA 0.059 4.378 4.350 -0.051 0.000 0.194 452 E C 0.572 177.133 176.600 -0.064 0.000 1.062 452 E CA 0.447 56.869 56.400 0.036 0.000 0.867 452 E CB 0.506 30.305 29.700 0.164 0.000 0.888 452 E HN 0.609 nan 8.360 nan 0.000 0.510 453 G N 0.566 109.316 108.800 -0.084 0.000 2.130 453 G HA2 -0.266 3.663 3.960 -0.051 0.000 0.216 453 G HA3 -0.266 3.663 3.960 -0.051 0.000 0.216 453 G C -0.459 174.268 174.900 -0.288 0.000 0.999 453 G CA -0.291 44.692 45.100 -0.194 0.000 0.686 453 G HN 0.190 nan 8.290 nan 0.000 0.515 454 Y N -1.388 118.897 120.300 -0.026 0.000 2.457 454 Y HA 0.716 5.233 4.550 -0.054 0.000 0.333 454 Y C 0.388 176.343 175.900 0.092 0.000 1.119 454 Y CA -0.845 57.273 58.100 0.031 0.000 1.143 454 Y CB 2.336 40.815 38.460 0.030 0.000 1.230 454 Y HN 0.304 nan 8.280 nan 0.000 0.469 455 V N 3.997 124.086 119.914 0.291 0.000 2.638 455 V HA 0.409 4.499 4.120 -0.051 0.000 0.306 455 V C -1.265 174.878 176.094 0.082 0.000 1.052 455 V CA -1.110 61.291 62.300 0.168 0.000 0.885 455 V CB 1.263 33.069 31.823 -0.029 0.000 0.999 455 V HN 0.612 nan 8.190 nan 0.000 0.424 456 F N 6.572 126.404 119.950 -0.197 0.000 2.538 456 F HA 0.396 4.898 4.527 -0.042 0.000 0.371 456 F C 0.887 176.459 175.800 -0.380 0.000 1.087 456 F CA 0.957 58.574 58.000 -0.638 0.000 1.250 456 F CB 1.580 40.260 39.000 -0.532 0.000 1.110 456 F HN 0.423 nan 8.300 nan 0.000 0.570 457 V N 2.587 121.851 119.914 -1.083 0.000 3.604 457 V HA 0.743 4.832 4.120 -0.051 0.000 0.277 457 V C 0.535 176.132 176.094 -0.828 0.000 1.399 457 V CA 0.509 62.356 62.300 -0.755 0.000 1.034 457 V CB -0.206 31.361 31.823 -0.426 0.000 0.824 457 V HN 1.271 nan 8.190 nan 0.000 0.439 458 G N -0.939 106.934 108.800 -1.545 0.000 2.336 458 G HA2 0.350 4.279 3.960 -0.051 0.000 0.300 458 G HA3 0.350 4.279 3.960 -0.051 0.000 0.300 458 G C -1.919 172.706 174.900 -0.459 0.000 1.375 458 G CA -0.760 43.849 45.100 -0.818 0.000 0.885 458 G HN 0.112 nan 8.290 nan 0.000 0.599 459 Y N 0.078 120.444 120.300 0.110 0.000 2.310 459 Y HA 0.623 5.141 4.550 -0.053 0.000 0.326 459 Y C 0.544 176.573 175.900 0.215 0.000 1.151 459 Y CA 0.023 58.262 58.100 0.232 0.000 1.195 459 Y CB 1.773 40.384 38.460 0.252 0.000 1.210 459 Y HN 0.738 nan 8.280 nan 0.000 0.483 460 H N 1.136 120.386 119.070 0.301 0.000 2.646 460 H HA 0.567 5.090 4.556 -0.055 0.000 0.328 460 H C -0.304 175.158 175.328 0.222 0.000 0.998 460 H CA -0.726 55.448 56.048 0.211 0.000 1.225 460 H CB 0.929 30.781 29.762 0.150 0.000 1.457 460 H HN 0.833 nan 8.280 nan 0.000 0.505 461 G N 3.174 111.864 108.800 -0.183 0.000 2.348 461 G HA2 0.489 4.419 3.960 -0.051 0.000 0.312 461 G HA3 0.489 4.419 3.960 -0.051 0.000 0.312 461 G C -0.706 174.047 174.900 -0.246 0.000 1.126 461 G CA -0.157 44.889 45.100 -0.091 0.000 0.865 461 G HN 0.692 nan 8.290 nan 0.000 0.474 462 T N -0.292 114.233 114.554 -0.048 0.000 2.665 462 T HA 0.424 4.744 4.350 -0.051 0.000 0.303 462 T C -0.346 174.395 174.700 0.069 0.000 1.334 462 T CA -0.639 61.470 62.100 0.015 0.000 1.011 462 T CB 0.866 69.797 68.868 0.106 0.000 1.573 462 T HN 0.845 nan 8.240 nan 0.000 0.492 463 N N 0.500 119.244 118.700 0.074 0.000 2.424 463 N HA 0.177 4.887 4.740 -0.051 0.000 0.257 463 N C 1.324 176.873 175.510 0.065 0.000 1.250 463 N CA 0.222 53.318 53.050 0.076 0.000 0.946 463 N CB 0.165 38.674 38.487 0.036 0.000 1.175 463 N HN 0.826 nan 8.380 nan 0.000 0.477 464 H N -0.663 118.436 119.070 0.048 0.000 2.491 464 H HA -0.020 4.506 4.556 -0.050 0.000 0.290 464 H C 1.031 176.383 175.328 0.040 0.000 1.050 464 H CA 1.110 57.184 56.048 0.044 0.000 1.309 464 H CB -0.439 29.343 29.762 0.033 0.000 1.392 464 H HN 0.333 nan 8.280 nan 0.000 0.554 465 V N 1.747 121.362 119.914 -0.498 0.000 2.302 465 V HA -0.101 3.989 4.120 -0.051 0.000 0.243 465 V C 3.203 179.240 176.094 -0.096 0.000 1.036 465 V CA 1.509 63.631 62.300 -0.296 0.000 1.020 465 V CB -1.076 30.547 31.823 -0.333 0.000 0.657 465 V HN 0.605 nan 8.190 nan 0.000 0.453 466 A N 0.186 122.973 122.820 -0.056 0.000 1.978 466 A HA -0.126 4.164 4.320 -0.051 0.000 0.220 466 A C 2.398 180.021 177.584 0.065 0.000 1.170 466 A CA 2.097 54.150 52.037 0.026 0.000 0.636 466 A CB -0.746 18.297 19.000 0.073 0.000 0.810 466 A HN 0.569 nan 8.150 nan 0.000 0.448 467 A N -0.855 122.011 122.820 0.076 0.000 1.902 467 A HA -0.209 4.080 4.320 -0.051 0.000 0.217 467 A C 2.154 179.777 177.584 0.065 0.000 1.181 467 A CA 2.128 54.230 52.037 0.107 0.000 0.623 467 A CB -0.524 18.548 19.000 0.121 0.000 0.818 467 A HN 0.545 nan 8.150 nan 0.000 0.443 468 Q N -0.315 119.509 119.800 0.039 0.000 2.084 468 Q HA -0.117 4.193 4.340 -0.051 0.000 0.202 468 Q C 2.006 178.012 176.000 0.010 0.000 0.978 468 Q CA 2.539 58.353 55.803 0.018 0.000 0.844 468 Q CB -0.898 27.849 28.738 0.015 0.000 0.898 468 Q HN 0.582 nan 8.270 nan 0.000 0.426 469 T N 0.658 115.219 114.554 0.011 0.000 2.684 469 T HA -0.132 4.187 4.350 -0.051 0.000 0.267 469 T C 1.741 176.450 174.700 0.015 0.000 1.036 469 T CA 1.584 63.687 62.100 0.006 0.000 1.148 469 T CB -0.280 68.590 68.868 0.003 0.000 0.863 469 T HN 0.277 nan 8.240 nan 0.000 0.436 470 I N 0.649 121.240 120.570 0.036 0.000 2.252 470 I HA -0.138 4.002 4.170 -0.051 0.000 0.245 470 I C 2.463 178.597 176.117 0.029 0.000 1.102 470 I CA 0.833 62.158 61.300 0.041 0.000 1.385 470 I CB -0.381 37.654 38.000 0.059 0.000 1.064 470 I HN 0.083 nan 8.210 nan 0.000 0.414 471 V N 1.297 121.225 119.914 0.023 0.000 2.407 471 V HA -0.277 3.812 4.120 -0.051 0.000 0.248 471 V C 2.157 178.241 176.094 -0.018 0.000 1.055 471 V CA 1.859 64.157 62.300 -0.003 0.000 1.049 471 V CB -0.851 30.958 31.823 -0.023 0.000 0.662 471 V HN 0.456 nan 8.190 nan 0.000 0.455 472 N N 0.035 118.727 118.700 -0.013 0.000 2.058 472 N HA -0.081 4.628 4.740 -0.051 0.000 0.191 472 N C 1.112 176.615 175.510 -0.013 0.000 1.037 472 N CA 1.182 54.222 53.050 -0.017 0.000 0.848 472 N CB -0.071 38.407 38.487 -0.014 0.000 1.021 472 N HN 0.495 nan 8.380 nan 0.000 0.422 473 R N -0.532 119.965 120.500 -0.005 0.000 2.764 473 R HA 0.252 4.562 4.340 -0.051 0.000 0.250 473 R C -1.718 174.588 176.300 0.010 0.000 1.122 473 R CA -0.385 55.714 56.100 -0.001 0.000 1.022 473 R CB 0.566 30.860 30.300 -0.009 0.000 1.266 473 R HN -0.072 nan 8.270 nan 0.000 0.454 474 I N 3.762 124.350 120.570 0.031 0.000 2.452 474 I HA 0.420 4.560 4.170 -0.051 0.000 0.287 474 I C 0.191 176.339 176.117 0.052 0.000 1.079 474 I CA 0.222 61.568 61.300 0.076 0.000 1.387 474 I CB 1.382 39.454 38.000 0.120 0.000 1.404 474 I HN 0.695 nan 8.210 nan 0.000 0.522 475 A N 8.032 130.849 122.820 -0.006 0.000 2.515 475 A HA 0.796 5.086 4.320 -0.051 0.000 0.298 475 A C -2.723 174.548 177.584 -0.522 0.000 1.059 475 A CA -1.499 50.438 52.037 -0.167 0.000 0.698 475 A CB 1.206 20.117 19.000 -0.147 0.000 1.289 475 A HN 0.407 nan 8.150 nan 0.000 0.404 476 P HA 0.290 nan 4.420 nan 0.000 0.265 476 P C 0.596 177.311 177.300 -0.975 0.000 1.193 476 P CA -0.049 61.958 63.100 -1.821 0.000 0.765 476 P CB 0.349 31.243 31.700 -1.344 0.000 0.823 488 K N -0.024 120.403 120.400 0.046 0.000 2.113 488 K HA -0.130 4.159 4.320 -0.051 0.000 0.208 488 K C 1.033 177.458 176.600 -0.291 0.000 1.047 488 K CA 1.963 58.162 56.287 -0.148 0.000 0.928 488 K CB -0.124 32.246 32.500 -0.216 0.000 0.716 488 K HN 0.151 nan 8.250 nan 0.000 0.446 489 W N 0.744 122.101 121.300 0.095 0.000 3.223 489 W HA 0.219 4.885 4.660 0.010 0.000 0.389 489 W C 0.664 177.300 176.519 0.194 0.000 1.118 489 W CA -0.706 56.716 57.345 0.128 0.000 1.902 489 W CB 0.285 29.833 29.460 0.148 0.000 1.094 489 W HN -0.016 nan 8.180 nan 0.000 0.666 490 G N 0.930 109.909 108.800 0.299 0.000 2.491 490 G HA2 0.475 4.405 3.960 -0.051 0.000 0.242 490 G HA3 0.475 4.405 3.960 -0.051 0.000 0.242 490 G C 0.201 175.148 174.900 0.077 0.000 1.266 490 G CA 0.676 45.977 45.100 0.333 0.000 0.844 490 G HN 0.264 nan 8.290 nan 0.000 0.571 491 G N -0.368 108.332 108.800 -0.166 0.000 2.343 491 G HA2 0.445 4.374 3.960 -0.051 0.000 0.289 491 G HA3 0.445 4.374 3.960 -0.051 0.000 0.289 491 G C -1.791 172.564 174.900 -0.908 0.000 1.295 491 G CA -0.720 43.742 45.100 -1.064 0.000 0.869 491 G HN 1.186 nan 8.290 nan 0.000 0.522 492 L N 0.597 121.229 121.223 -0.986 0.000 2.264 492 L HA 0.774 5.084 4.340 -0.051 0.000 0.289 492 L C -1.132 175.623 176.870 -0.191 0.000 1.044 492 L CA -1.115 53.436 54.840 -0.481 0.000 0.807 492 L CB 0.396 42.171 42.059 -0.474 0.000 1.192 492 L HN 0.471 nan 8.230 nan 0.000 0.425 493 Y N 4.688 124.938 120.300 -0.084 0.000 2.313 493 Y HA 0.579 5.082 4.550 -0.078 0.000 0.332 493 Y C 0.371 176.348 175.900 0.128 0.000 1.071 493 Y CA -0.306 57.796 58.100 0.003 0.000 1.169 493 Y CB 1.560 39.995 38.460 -0.041 0.000 1.192 493 Y HN 0.526 nan 8.280 nan 0.000 0.487 494 V N -0.142 119.876 119.914 0.173 0.000 3.141 494 V HA 1.058 5.147 4.120 -0.051 0.000 0.312 494 V C -1.021 175.177 176.094 0.174 0.000 1.157 494 V CA -1.270 61.142 62.300 0.186 0.000 1.041 494 V CB 1.769 33.649 31.823 0.095 0.000 1.071 494 V HN 0.877 nan 8.190 nan 0.000 0.441 495 A N 0.538 123.484 122.820 0.211 0.000 2.486 495 A HA 0.729 5.019 4.320 -0.051 0.000 0.300 495 A C 0.496 178.249 177.584 0.283 0.000 1.048 495 A CA 0.083 52.261 52.037 0.235 0.000 0.696 495 A CB 1.678 20.836 19.000 0.263 0.000 1.278 495 A HN 1.799 nan 8.150 nan 0.000 0.405 496 T N -1.282 113.438 114.554 0.275 0.000 3.043 496 T HA 0.017 4.337 4.350 -0.051 0.000 0.263 496 T C 0.656 175.605 174.700 0.416 0.000 1.094 496 T CA 1.523 63.822 62.100 0.332 0.000 1.127 496 T CB -0.424 68.621 68.868 0.294 0.000 0.905 496 T HN 0.720 nan 8.240 nan 0.000 0.490 497 H N 1.058 120.276 119.070 0.246 0.000 2.705 497 H HA 0.701 5.225 4.556 -0.053 0.000 0.291 497 H C 1.227 176.663 175.328 0.180 0.000 1.085 497 H CA -0.388 55.774 56.048 0.190 0.000 1.357 497 H CB 0.862 30.700 29.762 0.127 0.000 1.419 497 H HN 0.130 nan 8.280 nan 0.000 0.462 498 A N 4.089 126.808 122.820 -0.169 0.000 1.940 498 A HA -0.235 4.054 4.320 -0.051 0.000 0.219 498 A C 2.191 179.628 177.584 -0.245 0.000 1.176 498 A CA 1.806 53.666 52.037 -0.295 0.000 0.631 498 A CB -0.434 18.224 19.000 -0.569 0.000 0.814 498 A HN 0.807 nan 8.150 nan 0.000 0.446 499 E N 0.171 120.132 120.200 -0.398 0.000 2.118 499 E HA -0.146 4.174 4.350 -0.051 0.000 0.195 499 E C 1.693 178.311 176.600 0.029 0.000 0.992 499 E CA 1.702 57.994 56.400 -0.180 0.000 0.804 499 E CB -0.514 29.073 29.700 -0.189 0.000 0.741 499 E HN 0.286 nan 8.360 nan 0.000 0.458 500 V N 0.822 120.798 119.914 0.104 0.000 2.295 500 V HA -0.278 3.812 4.120 -0.051 0.000 0.246 500 V C 2.437 178.683 176.094 0.253 0.000 1.049 500 V CA 1.978 64.397 62.300 0.199 0.000 1.024 500 V CB -1.100 30.878 31.823 0.258 0.000 0.648 500 V HN 0.493 nan 8.190 nan 0.000 0.447 501 A N -1.038 121.923 122.820 0.234 0.000 1.933 501 A HA -0.282 4.008 4.320 -0.051 0.000 0.218 501 A C 2.249 179.951 177.584 0.196 0.000 1.175 501 A CA 1.838 54.028 52.037 0.255 0.000 0.628 501 A CB -0.904 18.239 19.000 0.238 0.000 0.814 501 A HN 0.708 nan 8.150 nan 0.000 0.444 502 H N -0.028 119.049 119.070 0.013 0.000 2.456 502 H HA -0.108 4.417 4.556 -0.051 0.000 0.296 502 H C 2.166 177.466 175.328 -0.048 0.000 1.079 502 H CA 1.460 57.490 56.048 -0.029 0.000 1.322 502 H CB -0.323 29.389 29.762 -0.084 0.000 1.388 502 H HN 0.431 nan 8.280 nan 0.000 0.538 503 G N -0.631 108.144 108.800 -0.041 0.000 2.462 503 G HA2 -0.264 3.665 3.960 -0.051 0.000 0.220 503 G HA3 -0.264 3.665 3.960 -0.051 0.000 0.220 503 G C 0.861 175.509 174.900 -0.420 0.000 1.121 503 G CA 0.669 45.613 45.100 -0.260 0.000 0.758 503 G HN 0.456 nan 8.290 nan 0.000 0.559 504 Y N 0.038 120.280 120.300 -0.096 0.000 2.458 504 Y HA 0.504 5.033 4.550 -0.036 0.000 0.256 504 Y C 1.965 177.790 175.900 -0.125 0.000 1.159 504 Y CA -0.376 57.660 58.100 -0.106 0.000 1.261 504 Y CB 0.425 38.815 38.460 -0.117 0.000 1.119 504 Y HN 0.172 nan 8.280 nan 0.000 0.524 505 A N 2.386 125.170 122.820 -0.059 0.000 3.063 505 A HA 0.482 4.772 4.320 -0.051 0.000 0.263 505 A C 0.287 177.828 177.584 -0.073 0.000 1.736 505 A CA -0.238 51.757 52.037 -0.069 0.000 1.408 505 A CB -1.137 17.797 19.000 -0.110 0.000 1.108 505 A HN 0.464 nan 8.150 nan 0.000 0.621 506 R N -0.209 120.288 120.500 -0.005 0.000 2.687 506 R HA 0.492 4.801 4.340 -0.051 0.000 0.265 506 R C -1.386 174.964 176.300 0.083 0.000 1.048 506 R CA -1.004 55.113 56.100 0.028 0.000 0.884 506 R CB 0.562 30.850 30.300 -0.020 0.000 1.258 506 R HN 0.112 nan 8.270 nan 0.000 0.469 507 I N 2.131 122.780 120.570 0.132 0.000 2.710 507 I HA -0.027 4.113 4.170 -0.051 0.000 0.286 507 I C 0.868 177.121 176.117 0.227 0.000 1.181 507 I CA 0.417 61.811 61.300 0.156 0.000 1.430 507 I CB 0.681 38.773 38.000 0.153 0.000 1.367 507 I HN 0.694 nan 8.210 nan 0.000 0.577 508 K N 4.427 124.942 120.400 0.192 0.000 2.380 508 K HA 0.272 4.562 4.320 -0.051 0.000 0.198 508 K C -0.324 176.436 176.600 0.265 0.000 1.070 508 K CA 0.153 56.551 56.287 0.185 0.000 1.040 508 K CB 0.583 33.144 32.500 0.101 0.000 0.903 508 K HN 0.568 nan 8.250 nan 0.000 0.549 509 E N 0.130 120.473 120.200 0.238 0.000 2.331 509 E HA 0.307 4.626 4.350 -0.051 0.000 0.275 509 E C -0.915 175.690 176.600 0.009 0.000 0.895 509 E CA -0.868 55.638 56.400 0.177 0.000 0.753 509 E CB 2.142 31.898 29.700 0.092 0.000 1.216 509 E HN 0.149 nan 8.360 nan 0.000 0.434 510 G N -0.108 108.638 108.800 -0.091 0.000 2.448 510 G HA2 0.324 4.253 3.960 -0.051 0.000 0.285 510 G HA3 0.324 4.253 3.960 -0.051 0.000 0.285 510 G C 0.604 175.452 174.900 -0.088 0.000 1.176 510 G CA -0.279 44.693 45.100 -0.213 0.000 0.852 510 G HN 0.520 nan 8.290 nan 0.000 0.530 511 T N -1.144 113.358 114.554 -0.086 0.000 3.085 511 T HA 0.382 4.701 4.350 -0.051 0.000 0.264 511 T C 1.158 175.825 174.700 -0.055 0.000 1.019 511 T CA 0.347 62.414 62.100 -0.054 0.000 0.910 511 T CB 0.368 69.211 68.868 -0.042 0.000 1.059 511 T HN 0.688 nan 8.240 nan 0.000 0.542 512 G N 0.815 109.579 108.800 -0.059 0.000 2.553 512 G HA2 0.422 4.351 3.960 -0.051 0.000 0.278 512 G HA3 0.422 4.351 3.960 -0.051 0.000 0.278 512 G C -0.476 174.395 174.900 -0.048 0.000 1.349 512 G CA -0.873 44.199 45.100 -0.046 0.000 1.037 512 G HN 0.509 nan 8.290 nan 0.000 0.508 513 E N -0.636 119.542 120.200 -0.038 0.000 2.465 513 E HA 0.058 4.378 4.350 -0.051 0.000 0.260 513 E C -0.646 175.955 176.600 0.002 0.000 0.980 513 E CA 0.356 56.694 56.400 -0.103 0.000 0.927 513 E CB 0.143 29.839 29.700 -0.008 0.000 0.934 513 E HN 0.416 nan 8.360 nan 0.000 0.459 514 Y N 1.103 121.403 120.300 -0.000 0.000 4.079 514 Y HA -0.296 4.223 4.550 -0.051 0.000 0.223 514 Y C 1.224 177.131 175.900 0.011 0.000 1.155 514 Y CA 0.911 59.014 58.100 0.006 0.000 1.805 514 Y CB -2.076 36.389 38.460 0.008 0.000 1.571 514 Y HN 0.946 nan 8.280 nan 0.000 0.654 515 G N -1.047 107.792 108.800 0.065 0.000 2.179 515 G HA2 -0.334 3.596 3.960 -0.051 0.000 0.260 515 G HA3 -0.334 3.596 3.960 -0.051 0.000 0.260 515 G C 0.240 175.163 174.900 0.039 0.000 0.977 515 G CA 0.032 45.164 45.100 0.053 0.000 0.641 515 G HN 0.487 nan 8.290 nan 0.000 0.533 516 L N 2.344 123.595 121.223 0.047 0.000 2.461 516 L HA 0.304 4.614 4.340 -0.051 0.000 0.272 516 L C -1.185 175.622 176.870 -0.104 0.000 1.197 516 L CA -1.570 53.275 54.840 0.008 0.000 0.836 516 L CB 0.417 42.503 42.059 0.044 0.000 1.105 516 L HN 0.026 nan 8.230 nan 0.000 0.477 517 P HA 0.081 nan 4.420 nan 0.000 0.275 517 P C -0.386 176.821 177.300 -0.154 0.000 1.227 517 P CA -0.447 62.454 63.100 -0.331 0.000 0.781 517 P CB 0.785 32.123 31.700 -0.603 0.000 0.906 518 T N -0.091 114.391 114.554 -0.120 0.000 2.701 518 T HA 0.104 4.423 4.350 -0.051 0.000 0.303 518 T C 1.436 176.102 174.700 -0.056 0.000 1.030 518 T CA -0.351 61.709 62.100 -0.065 0.000 1.010 518 T CB 0.691 69.530 68.868 -0.047 0.000 1.007 518 T HN 0.403 nan 8.240 nan 0.000 0.532 519 R N 0.328 120.810 120.500 -0.031 0.000 2.081 519 R HA -0.082 4.227 4.340 -0.051 0.000 0.235 519 R C 2.624 178.911 176.300 -0.022 0.000 1.131 519 R CA 1.475 57.563 56.100 -0.021 0.000 0.960 519 R CB -1.078 29.216 30.300 -0.011 0.000 0.856 519 R HN 0.836 nan 8.270 nan 0.000 0.436 520 A N 0.972 123.779 122.820 -0.021 0.000 1.908 520 A HA -0.218 4.072 4.320 -0.051 0.000 0.218 520 A C 1.896 179.470 177.584 -0.017 0.000 1.181 520 A CA 1.829 53.855 52.037 -0.018 0.000 0.627 520 A CB -0.452 18.545 19.000 -0.006 0.000 0.818 520 A HN 0.536 nan 8.150 nan 0.000 0.445 521 E N -0.672 119.508 120.200 -0.034 0.000 2.106 521 E HA -0.149 4.170 4.350 -0.051 0.000 0.192 521 E C 2.340 178.912 176.600 -0.046 0.000 0.984 521 E CA 0.944 57.313 56.400 -0.052 0.000 0.806 521 E CB -0.144 29.472 29.700 -0.141 0.000 0.750 521 E HN 0.543 nan 8.360 nan 0.000 0.458 522 R N 0.710 121.181 120.500 -0.050 0.000 2.081 522 R HA -0.118 4.191 4.340 -0.051 0.000 0.235 522 R C 1.311 177.636 176.300 0.043 0.000 1.131 522 R CA 1.366 57.478 56.100 0.020 0.000 0.960 522 R CB -0.072 30.239 30.300 0.019 0.000 0.856 522 R HN 0.124 nan 8.270 nan 0.000 0.436 523 D N 0.102 120.510 120.400 0.013 0.000 2.348 523 D HA 0.110 4.719 4.640 -0.051 0.000 0.211 523 D C 0.335 176.633 176.300 -0.004 0.000 0.998 523 D CA 0.212 54.217 54.000 0.008 0.000 0.873 523 D CB 0.087 40.885 40.800 -0.003 0.000 0.925 523 D HN 0.173 nan 8.370 nan 0.000 0.524 524 A N 0.964 123.778 122.820 -0.011 0.000 2.429 524 A HA 0.336 4.625 4.320 -0.051 0.000 0.242 524 A C 0.546 178.130 177.584 -0.000 0.000 1.088 524 A CA 0.095 52.105 52.037 -0.045 0.000 0.784 524 A CB 0.498 19.481 19.000 -0.028 0.000 1.038 524 A HN -0.090 nan 8.150 nan 0.000 0.501 525 R N -0.066 120.425 120.500 -0.015 0.000 2.670 525 R HA 0.501 4.810 4.340 -0.051 0.000 0.289 525 R C 0.528 176.866 176.300 0.064 0.000 0.965 525 R CA 0.002 56.118 56.100 0.026 0.000 0.899 525 R CB 1.507 31.822 30.300 0.026 0.000 1.173 525 R HN 0.934 nan 8.270 nan 0.000 0.456 526 G N 0.341 109.180 108.800 0.066 0.000 2.570 526 G HA2 0.379 4.308 3.960 -0.051 0.000 0.276 526 G HA3 0.379 4.308 3.960 -0.051 0.000 0.276 526 G C -0.766 174.187 174.900 0.088 0.000 1.346 526 G CA -0.275 44.879 45.100 0.089 0.000 1.034 526 G HN 0.256 nan 8.290 nan 0.000 0.512 527 V N 0.690 120.665 119.914 0.101 0.000 2.638 527 V HA 0.352 4.441 4.120 -0.051 0.000 0.306 527 V C -0.287 175.889 176.094 0.137 0.000 1.052 527 V CA -0.758 61.617 62.300 0.124 0.000 0.885 527 V CB 1.905 33.810 31.823 0.136 0.000 0.999 527 V HN 0.590 nan 8.190 nan 0.000 0.424 528 M N 5.545 125.248 119.600 0.170 0.000 2.108 528 M HA 0.509 4.958 4.480 -0.051 0.000 0.354 528 M C -0.706 175.781 176.300 0.312 0.000 1.229 528 M CA 0.039 55.476 55.300 0.227 0.000 1.081 528 M CB 0.818 33.538 32.600 0.200 0.000 1.606 528 M HN 0.435 nan 8.290 nan 0.000 0.467 529 L N 3.513 124.950 121.223 0.356 0.000 2.334 529 L HA 0.577 4.886 4.340 -0.051 0.000 0.272 529 L C 0.198 177.333 176.870 0.441 0.000 1.020 529 L CA -0.893 54.164 54.840 0.363 0.000 0.812 529 L CB 1.646 43.893 42.059 0.313 0.000 1.264 529 L HN 0.600 nan 8.230 nan 0.000 0.439 530 R N 1.191 121.930 120.500 0.398 0.000 2.338 530 R HA 0.586 4.896 4.340 -0.051 0.000 0.317 530 R C -1.213 175.286 176.300 0.331 0.000 0.968 530 R CA -0.646 55.681 56.100 0.379 0.000 0.849 530 R CB 1.996 32.579 30.300 0.471 0.000 1.128 530 R HN 0.268 nan 8.270 nan 0.000 0.448 531 V N 4.162 124.113 119.914 0.063 0.000 2.483 531 V HA 0.424 4.514 4.120 -0.051 0.000 0.295 531 V C -0.853 175.144 176.094 -0.163 0.000 1.035 531 V CA -0.717 61.605 62.300 0.037 0.000 0.896 531 V CB 1.157 32.969 31.823 -0.018 0.000 0.986 531 V HN 0.625 nan 8.190 nan 0.000 0.447 532 Y N 4.393 124.687 120.300 -0.010 0.000 2.462 532 Y HA 0.722 5.242 4.550 -0.051 0.000 0.346 532 Y C 0.202 176.144 175.900 0.070 0.000 0.976 532 Y CA -0.912 57.199 58.100 0.019 0.000 1.044 532 Y CB 2.086 40.568 38.460 0.037 0.000 1.230 532 Y HN 0.644 nan 8.280 nan 0.000 0.455 533 I N 0.058 120.747 120.570 0.197 0.000 2.797 533 I HA 0.750 4.890 4.170 -0.051 0.000 0.307 533 I C -2.999 173.234 176.117 0.194 0.000 1.033 533 I CA -3.177 58.233 61.300 0.182 0.000 1.071 533 I CB 2.237 40.221 38.000 -0.026 0.000 1.255 533 I HN 0.237 nan 8.210 nan 0.000 0.445 534 P HA 0.130 nan 4.420 nan 0.000 0.268 534 P C 0.134 177.343 177.300 -0.152 0.000 1.205 534 P CA -0.153 62.824 63.100 -0.206 0.000 0.771 534 P CB 0.683 32.260 31.700 -0.204 0.000 0.858 535 R N 3.448 123.842 120.500 -0.177 0.000 2.105 535 R HA -0.206 4.103 4.340 -0.051 0.000 0.239 535 R C 1.816 178.036 176.300 -0.134 0.000 1.135 535 R CA 2.011 58.025 56.100 -0.142 0.000 0.967 535 R CB -0.822 29.404 30.300 -0.124 0.000 0.861 535 R HN 0.542 nan 8.270 nan 0.000 0.442 536 A N -0.188 122.557 122.820 -0.126 0.000 2.070 536 A HA -0.085 4.204 4.320 -0.051 0.000 0.220 536 A C 2.025 179.554 177.584 -0.091 0.000 1.159 536 A CA 1.623 53.599 52.037 -0.102 0.000 0.656 536 A CB -0.282 18.660 19.000 -0.096 0.000 0.800 536 A HN 0.402 nan 8.150 nan 0.000 0.453 537 S N -0.158 115.487 115.700 -0.092 0.000 2.474 537 S HA -0.013 4.427 4.470 -0.051 0.000 0.235 537 S C 1.534 176.090 174.600 -0.074 0.000 0.997 537 S CA 0.755 58.922 58.200 -0.056 0.000 0.949 537 S CB -0.403 62.788 63.200 -0.016 0.000 0.766 537 S HN 0.572 nan 8.310 nan 0.000 0.517 538 L N 1.329 122.465 121.223 -0.146 0.000 2.261 538 L HA -0.135 4.175 4.340 -0.051 0.000 0.216 538 L C 2.538 179.338 176.870 -0.118 0.000 1.114 538 L CA 1.068 55.808 54.840 -0.167 0.000 0.777 538 L CB -0.457 41.476 42.059 -0.211 0.000 0.910 538 L HN 0.391 nan 8.230 nan 0.000 0.440 539 E N 0.987 121.121 120.200 -0.111 0.000 2.160 539 E HA -0.205 4.114 4.350 -0.051 0.000 0.195 539 E C 1.236 177.693 176.600 -0.237 0.000 0.991 539 E CA 1.024 57.352 56.400 -0.121 0.000 0.810 539 E CB 0.223 29.882 29.700 -0.067 0.000 0.742 539 E HN 0.453 nan 8.360 nan 0.000 0.466 540 R N -0.489 119.864 120.500 -0.246 0.000 2.767 540 R HA 0.178 4.487 4.340 -0.051 0.000 0.377 540 R C -0.926 175.035 176.300 -0.565 0.000 1.151 540 R CA -0.321 55.518 56.100 -0.435 0.000 1.046 540 R CB 0.233 30.512 30.300 -0.035 0.000 1.404 540 R HN 0.004 nan 8.270 nan 0.000 0.580 541 F N 1.292 120.792 119.950 -0.750 0.000 2.359 541 F HA 0.360 4.867 4.527 -0.034 0.000 0.370 541 F C -0.813 174.715 175.800 -0.454 0.000 1.077 541 F CA -0.912 56.827 58.000 -0.435 0.000 1.136 541 F CB 0.493 39.347 39.000 -0.242 0.000 1.387 541 F HN -0.036 nan 8.300 nan 0.000 0.468 542 Y N 3.383 123.380 120.300 -0.506 0.000 2.403 542 Y HA 0.656 5.169 4.550 -0.062 0.000 0.323 542 Y C 0.158 175.638 175.900 -0.701 0.000 1.226 542 Y CA -0.877 56.796 58.100 -0.711 0.000 1.235 542 Y CB 1.254 38.794 38.460 -1.532 0.000 1.248 542 Y HN 0.390 nan 8.280 nan 0.000 0.489 543 R N 0.110 120.451 120.500 -0.264 0.000 2.698 543 R HA 0.590 4.899 4.340 -0.051 0.000 0.275 543 R C -1.498 174.869 176.300 0.113 0.000 1.001 543 R CA -0.523 55.462 56.100 -0.191 0.000 0.896 543 R CB 2.118 32.149 30.300 -0.448 0.000 1.218 543 R HN 0.784 nan 8.270 nan 0.000 0.462 544 T N 0.862 115.554 114.554 0.230 0.000 2.907 544 T HA 0.296 4.615 4.350 -0.051 0.000 0.292 544 T C 0.080 174.812 174.700 0.053 0.000 1.043 544 T CA -0.701 61.521 62.100 0.203 0.000 1.003 544 T CB 1.426 70.485 68.868 0.318 0.000 1.084 544 T HN 0.649 nan 8.240 nan 0.000 0.483 545 N N 1.204 119.905 118.700 0.002 0.000 2.494 545 N HA 0.088 4.798 4.740 -0.051 0.000 0.182 545 N C 0.337 175.832 175.510 -0.024 0.000 1.076 545 N CA 0.410 53.449 53.050 -0.019 0.000 0.908 545 N CB 0.047 38.519 38.487 -0.025 0.000 0.967 545 N HN 0.533 nan 8.380 nan 0.000 0.449 546 T N 2.946 117.480 114.554 -0.033 0.000 2.870 546 T HA 0.185 4.505 4.350 -0.051 0.000 0.300 546 T C -2.481 172.211 174.700 -0.013 0.000 0.989 546 T CA -1.092 60.986 62.100 -0.036 0.000 1.139 546 T CB 1.137 69.968 68.868 -0.062 0.000 0.920 546 T HN -0.024 nan 8.240 nan 0.000 0.537 547 P HA 0.041 nan 4.420 nan 0.000 0.261 547 P C 0.985 178.267 177.300 -0.030 0.000 1.173 547 P CA 0.098 63.182 63.100 -0.026 0.000 0.760 547 P CB 0.380 32.059 31.700 -0.035 0.000 0.783 548 L N 3.135 124.334 121.223 -0.040 0.000 2.079 548 L HA -0.220 4.089 4.340 -0.051 0.000 0.210 548 L C 2.246 179.040 176.870 -0.127 0.000 1.081 548 L CA 1.736 56.554 54.840 -0.037 0.000 0.752 548 L CB -0.780 41.243 42.059 -0.060 0.000 0.896 548 L HN 0.539 nan 8.230 nan 0.000 0.433 549 E N 0.058 120.120 120.200 -0.230 0.000 2.333 549 E HA -0.221 4.099 4.350 -0.051 0.000 0.198 549 E C 0.875 177.442 176.600 -0.056 0.000 1.007 549 E CA 1.430 57.678 56.400 -0.254 0.000 0.845 549 E CB -0.379 29.182 29.700 -0.231 0.000 0.766 549 E HN 0.654 nan 8.360 nan 0.000 0.507 550 N N 0.036 118.724 118.700 -0.020 0.000 2.214 550 N HA 0.229 4.938 4.740 -0.051 0.000 0.214 550 N C 0.520 176.050 175.510 0.033 0.000 1.132 550 N CA 0.269 53.325 53.050 0.010 0.000 0.856 550 N CB 1.086 39.566 38.487 -0.011 0.000 1.020 550 N HN 0.175 nan 8.380 nan 0.000 0.509 551 A N 0.267 123.127 122.820 0.068 0.000 2.503 551 A HA 0.096 4.386 4.320 -0.051 0.000 0.263 551 A C 1.608 179.209 177.584 0.028 0.000 1.258 551 A CA -0.282 51.784 52.037 0.048 0.000 0.936 551 A CB -0.011 19.004 19.000 0.025 0.000 1.070 551 A HN 0.258 nan 8.150 nan 0.000 0.522 552 E N 0.706 120.960 120.200 0.090 0.000 2.085 552 E HA -0.274 4.046 4.350 -0.051 0.000 0.194 552 E C 1.672 178.212 176.600 -0.099 0.000 0.994 552 E CA 1.731 58.126 56.400 -0.008 0.000 0.801 552 E CB -0.080 29.656 29.700 0.059 0.000 0.743 552 E HN 0.722 nan 8.360 nan 0.000 0.453 553 E N -0.914 119.263 120.200 -0.039 0.000 2.051 553 E HA -0.259 4.060 4.350 -0.051 0.000 0.192 553 E C 2.023 178.584 176.600 -0.064 0.000 0.991 553 E CA 1.469 57.840 56.400 -0.048 0.000 0.799 553 E CB -0.142 29.552 29.700 -0.009 0.000 0.748 553 E HN 0.358 nan 8.360 nan 0.000 0.449 554 H N 0.270 119.258 119.070 -0.137 0.000 2.321 554 H HA -0.091 4.435 4.556 -0.051 0.000 0.300 554 H C 1.893 177.065 175.328 -0.259 0.000 1.087 554 H CA 2.040 57.995 56.048 -0.155 0.000 1.319 554 H CB -0.222 29.465 29.762 -0.126 0.000 1.379 554 H HN 0.148 nan 8.280 nan 0.000 0.501 555 I N 0.231 120.475 120.570 -0.542 0.000 2.163 555 I HA -0.302 3.837 4.170 -0.051 0.000 0.243 555 I C 2.570 178.353 176.117 -0.557 0.000 1.085 555 I CA 1.879 62.666 61.300 -0.856 0.000 1.347 555 I CB -0.534 36.906 38.000 -0.932 0.000 1.044 555 I HN 0.546 nan 8.210 nan 0.000 0.408 556 T N -1.657 112.652 114.554 -0.408 0.000 2.833 556 T HA -0.216 4.103 4.350 -0.051 0.000 0.269 556 T C 1.752 176.274 174.700 -0.297 0.000 1.054 556 T CA 1.152 63.046 62.100 -0.343 0.000 1.135 556 T CB -0.409 68.314 68.868 -0.241 0.000 0.869 556 T HN 0.419 nan 8.240 nan 0.000 0.466 557 Q N 0.409 120.051 119.800 -0.263 0.000 2.123 557 Q HA 0.033 4.343 4.340 -0.051 0.000 0.199 557 Q C 2.631 178.485 176.000 -0.243 0.000 0.966 557 Q CA 1.140 56.821 55.803 -0.204 0.000 0.845 557 Q CB -0.308 28.348 28.738 -0.137 0.000 0.907 557 Q HN 0.427 nan 8.270 nan 0.000 0.439 558 V N 1.880 121.575 119.914 -0.364 0.000 2.358 558 V HA -0.230 3.859 4.120 -0.051 0.000 0.246 558 V C 2.186 178.059 176.094 -0.369 0.000 1.047 558 V CA 1.869 63.942 62.300 -0.378 0.000 1.035 558 V CB -0.559 30.974 31.823 -0.483 0.000 0.658 558 V HN 0.498 nan 8.190 nan 0.000 0.452 559 I N -1.637 118.703 120.570 -0.385 0.000 3.419 559 I HA 0.350 4.489 4.170 -0.051 0.000 0.286 559 I C 1.516 177.476 176.117 -0.262 0.000 1.268 559 I CA 1.050 62.148 61.300 -0.337 0.000 1.414 559 I CB -0.337 37.416 38.000 -0.412 0.000 1.074 559 I HN 0.414 nan 8.210 nan 0.000 0.457 560 G N 2.360 111.015 108.800 -0.242 0.000 2.136 560 G HA2 -0.285 3.645 3.960 -0.051 0.000 0.242 560 G HA3 -0.285 3.645 3.960 -0.051 0.000 0.242 560 G C 0.060 174.943 174.900 -0.030 0.000 0.989 560 G CA 0.621 45.660 45.100 -0.101 0.000 0.682 560 G HN 1.058 nan 8.290 nan 0.000 0.522 561 H N -2.239 116.789 119.070 -0.070 0.000 2.967 561 H HA 0.736 5.248 4.556 -0.074 0.000 0.318 561 H C 0.073 175.346 175.328 -0.091 0.000 1.375 561 H CA -0.270 55.739 56.048 -0.064 0.000 1.132 561 H CB 0.202 29.938 29.762 -0.043 0.000 1.848 561 H HN 0.660 nan 8.280 nan 0.000 0.524 562 S N 0.734 116.490 115.700 0.094 0.000 2.584 562 S HA 0.274 4.714 4.470 -0.051 0.000 0.270 562 S C 0.311 174.936 174.600 0.042 0.000 1.346 562 S CA -0.956 57.245 58.200 0.001 0.000 1.018 562 S CB 0.336 63.536 63.200 -0.000 0.000 0.899 562 S HN 0.584 nan 8.310 nan 0.000 0.542 563 L N 2.335 123.484 121.223 -0.123 0.000 2.483 563 L HA 0.263 4.573 4.340 -0.051 0.000 0.275 563 L C -1.579 175.246 176.870 -0.075 0.000 1.220 563 L CA -1.530 53.203 54.840 -0.180 0.000 0.833 563 L CB -0.178 41.629 42.059 -0.420 0.000 1.102 563 L HN 0.578 nan 8.230 nan 0.000 0.490 564 P HA 0.153 nan 4.420 nan 0.000 0.276 564 P C -0.685 176.629 177.300 0.023 0.000 1.252 564 P CA -0.624 62.431 63.100 -0.075 0.000 0.802 564 P CB 0.696 32.401 31.700 0.009 0.000 1.035 565 L N 1.132 122.337 121.223 -0.029 0.000 2.525 565 L HA 0.029 4.338 4.340 -0.051 0.000 0.278 565 L C 1.908 178.850 176.870 0.121 0.000 1.218 565 L CA 0.435 55.316 54.840 0.069 0.000 0.878 565 L CB -0.245 41.810 42.059 -0.006 0.000 1.127 565 L HN 0.441 nan 8.230 nan 0.000 0.492 566 R N 1.692 122.305 120.500 0.188 0.000 1.799 566 R HA 0.154 4.463 4.340 -0.051 0.000 0.119 566 R C 0.488 176.869 176.300 0.135 0.000 1.882 566 R CA -0.706 55.462 56.100 0.113 0.000 1.770 566 R CB -0.141 30.153 30.300 -0.010 0.000 1.326 566 R HN 0.452 nan 8.270 nan 0.000 0.521 567 N N 1.958 120.743 118.700 0.143 0.000 3.303 567 N HA 0.039 4.749 4.740 -0.051 0.000 0.304 567 N C -1.500 174.106 175.510 0.159 0.000 1.302 567 N CA 0.339 53.477 53.050 0.148 0.000 1.213 567 N CB -0.127 38.440 38.487 0.134 0.000 1.481 567 N HN 0.277 nan 8.380 nan 0.000 0.546 568 E N -0.523 119.771 120.200 0.158 0.000 2.433 568 E HA 0.772 5.091 4.350 -0.051 0.000 0.278 568 E C -1.267 175.382 176.600 0.082 0.000 0.976 568 E CA -0.972 55.532 56.400 0.173 0.000 0.793 568 E CB 1.510 31.385 29.700 0.292 0.000 1.311 568 E HN 0.208 nan 8.360 nan 0.000 0.460 569 A N 1.044 123.851 122.820 -0.021 0.000 2.413 569 A HA 0.852 5.141 4.320 -0.051 0.000 0.307 569 A C -1.681 175.757 177.584 -0.242 0.000 1.087 569 A CA -0.541 51.363 52.037 -0.222 0.000 0.750 569 A CB 0.871 19.522 19.000 -0.580 0.000 1.296 569 A HN 0.460 nan 8.150 nan 0.000 0.423 570 F N 0.274 120.077 119.950 -0.245 0.000 2.556 570 F HA 0.590 5.077 4.527 -0.068 0.000 0.314 570 F C 0.199 175.880 175.800 -0.200 0.000 1.106 570 F CA 0.108 58.018 58.000 -0.150 0.000 0.911 570 F CB 2.858 41.828 39.000 -0.048 0.000 1.190 570 F HN 0.541 nan 8.300 nan 0.000 0.448 571 T N 2.397 116.928 114.554 -0.039 0.000 2.856 571 T HA 0.843 5.163 4.350 -0.051 0.000 0.283 571 T C -0.308 174.394 174.700 0.003 0.000 1.008 571 T CA -0.682 61.353 62.100 -0.108 0.000 0.997 571 T CB 1.705 70.341 68.868 -0.388 0.000 0.992 571 T HN 0.939 nan 8.240 nan 0.000 0.454 572 G N 2.283 111.081 108.800 -0.003 0.000 2.441 572 G HA2 0.549 4.478 3.960 -0.051 0.000 0.294 572 G HA3 0.549 4.478 3.960 -0.051 0.000 0.294 572 G C -3.434 171.466 174.900 0.000 0.000 1.393 572 G CA -0.996 44.108 45.100 0.007 0.000 0.796 572 G HN 0.440 nan 8.290 nan 0.000 0.494 573 P HA 0.147 nan 4.420 nan 0.000 0.265 573 P C 0.624 177.922 177.300 -0.002 0.000 1.193 573 P CA 0.095 63.194 63.100 -0.003 0.000 0.765 573 P CB 0.656 32.349 31.700 -0.012 0.000 0.823 574 E N 1.696 121.905 120.200 0.015 0.000 2.482 574 E HA 0.032 4.351 4.350 -0.051 0.000 0.196 574 E C 0.070 176.663 176.600 -0.012 0.000 1.047 574 E CA 0.022 56.432 56.400 0.016 0.000 0.869 574 E CB 0.040 29.780 29.700 0.067 0.000 0.836 574 E HN 0.419 nan 8.360 nan 0.000 0.520 575 S N -0.825 114.866 115.700 -0.015 0.000 2.636 575 S HA 0.583 5.023 4.470 -0.051 0.000 0.266 575 S C -0.789 173.797 174.600 -0.022 0.000 1.147 575 S CA -0.714 57.471 58.200 -0.025 0.000 0.815 575 S CB 0.764 63.955 63.200 -0.015 0.000 1.119 575 S HN 0.325 nan 8.310 nan 0.000 0.470 576 A N 0.376 123.182 122.820 -0.024 0.000 2.505 576 A HA 0.525 4.815 4.320 -0.051 0.000 0.271 576 A C 1.571 179.145 177.584 -0.017 0.000 1.112 576 A CA 0.509 52.533 52.037 -0.021 0.000 0.781 576 A CB -1.764 17.224 19.000 -0.021 0.000 1.059 576 A HN 2.659 nan 8.150 nan 0.000 0.508 577 G N 2.062 110.852 108.800 -0.017 0.000 2.153 577 G HA2 -0.036 3.894 3.960 -0.051 0.000 0.252 577 G HA3 -0.036 3.894 3.960 -0.051 0.000 0.252 577 G C 0.802 175.693 174.900 -0.016 0.000 0.994 577 G CA 0.718 45.808 45.100 -0.016 0.000 0.698 577 G HN 1.776 nan 8.290 nan 0.000 0.521 578 G N -1.024 107.769 108.800 -0.012 0.000 2.547 578 G HA2 0.571 4.501 3.960 -0.051 0.000 0.291 578 G HA3 0.571 4.501 3.960 -0.051 0.000 0.291 578 G C 0.181 175.079 174.900 -0.004 0.000 1.211 578 G CA -0.431 44.667 45.100 -0.005 0.000 0.950 578 G HN 0.257 nan 8.290 nan 0.000 0.504 579 E N 0.076 120.279 120.200 0.005 0.000 2.409 579 E HA 0.062 4.381 4.350 -0.051 0.000 0.257 579 E C -0.330 176.295 176.600 0.042 0.000 1.150 579 E CA -0.084 56.323 56.400 0.011 0.000 0.942 579 E CB 0.546 30.266 29.700 0.034 0.000 0.979 579 E HN 0.322 nan 8.360 nan 0.000 0.447 580 D N 1.221 121.652 120.400 0.052 0.000 2.362 580 D HA 0.073 4.683 4.640 -0.051 0.000 0.242 580 D C 0.376 176.734 176.300 0.095 0.000 1.132 580 D CA 0.263 54.293 54.000 0.050 0.000 0.907 580 D CB 0.601 41.420 40.800 0.032 0.000 1.195 580 D HN 0.333 nan 8.370 nan 0.000 0.429 581 E N -0.979 119.267 120.200 0.078 0.000 2.359 581 E HA 0.679 4.998 4.350 -0.051 0.000 0.266 581 E C -1.156 175.469 176.600 0.040 0.000 0.920 581 E CA -0.918 55.545 56.400 0.106 0.000 0.788 581 E CB 1.531 31.325 29.700 0.157 0.000 1.279 581 E HN 0.104 nan 8.360 nan 0.000 0.438 582 T N 1.084 115.646 114.554 0.014 0.000 2.841 582 T HA 0.309 4.629 4.350 -0.051 0.000 0.285 582 T C -1.282 173.264 174.700 -0.258 0.000 0.991 582 T CA -0.683 61.364 62.100 -0.089 0.000 0.966 582 T CB 1.531 70.386 68.868 -0.021 0.000 0.962 582 T HN 0.390 nan 8.240 nan 0.000 0.438 583 V N 5.996 125.694 119.914 -0.360 0.000 2.370 583 V HA 0.580 4.669 4.120 -0.051 0.000 0.283 583 V C -0.631 175.244 176.094 -0.366 0.000 1.023 583 V CA -0.828 61.101 62.300 -0.619 0.000 0.857 583 V CB 0.301 31.702 31.823 -0.704 0.000 0.985 583 V HN 0.824 nan 8.190 nan 0.000 0.443 584 I N 7.492 127.845 120.570 -0.363 0.000 2.304 584 I HA 0.422 4.562 4.170 -0.051 0.000 0.291 584 I C 1.244 177.170 176.117 -0.318 0.000 1.018 584 I CA -0.221 60.938 61.300 -0.234 0.000 1.260 584 I CB 1.151 39.075 38.000 -0.127 0.000 1.390 584 I HN 0.715 nan 8.210 nan 0.000 0.475 585 G N 4.616 113.308 108.800 -0.179 0.000 2.484 585 G HA2 -0.068 3.861 3.960 -0.051 0.000 0.235 585 G HA3 -0.068 3.861 3.960 -0.051 0.000 0.235 585 G C 0.362 175.191 174.900 -0.120 0.000 1.282 585 G CA -0.218 44.791 45.100 -0.151 0.000 0.857 585 G HN 0.832 nan 8.290 nan 0.000 0.571 586 W N -0.036 121.285 121.300 0.036 0.000 2.342 586 W HA -0.065 4.593 4.660 -0.004 0.000 0.297 586 W C 2.025 178.550 176.519 0.010 0.000 1.213 586 W CA 0.777 58.133 57.345 0.019 0.000 1.251 586 W CB 0.186 29.653 29.460 0.012 0.000 1.136 586 W HN 0.455 nan 8.180 nan 0.000 0.526 587 D N -0.555 119.990 120.400 0.241 0.000 2.264 587 D HA -0.168 4.442 4.640 -0.051 0.000 0.208 587 D C 1.939 178.362 176.300 0.205 0.000 0.966 587 D CA 1.256 55.363 54.000 0.178 0.000 0.864 587 D CB -0.443 40.445 40.800 0.147 0.000 0.933 587 D HN 0.233 nan 8.370 nan 0.000 0.499 588 M N 0.017 119.726 119.600 0.181 0.000 2.248 588 M HA 0.019 4.468 4.480 -0.051 0.000 0.265 588 M C 1.968 178.373 176.300 0.175 0.000 1.079 588 M CA 0.976 56.401 55.300 0.207 0.000 1.150 588 M CB 0.207 32.902 32.600 0.157 0.000 1.366 588 M HN -0.036 nan 8.290 nan 0.000 0.433 589 A N 1.305 124.193 122.820 0.113 0.000 2.019 589 A HA -0.136 4.154 4.320 -0.051 0.000 0.219 589 A C 1.950 179.608 177.584 0.122 0.000 1.164 589 A CA 1.662 53.759 52.037 0.100 0.000 0.644 589 A CB -1.297 17.706 19.000 0.005 0.000 0.805 589 A HN 0.810 nan 8.150 nan 0.000 0.449 590 I N -4.461 116.145 120.570 0.060 0.000 2.916 590 I HA -0.132 4.008 4.170 -0.051 0.000 0.267 590 I C 1.463 177.428 176.117 -0.253 0.000 1.263 590 I CA 1.328 62.567 61.300 -0.102 0.000 1.471 590 I CB -0.578 37.306 38.000 -0.194 0.000 1.089 590 I HN 0.265 nan 8.210 nan 0.000 0.468 591 H N 1.462 120.608 119.070 0.128 0.000 2.586 591 H HA 0.500 5.025 4.556 -0.052 0.000 0.273 591 H C 1.121 176.557 175.328 0.180 0.000 0.997 591 H CA 0.238 56.366 56.048 0.132 0.000 1.177 591 H CB 0.118 29.943 29.762 0.104 0.000 1.471 591 H HN 0.452 nan 8.280 nan 0.000 0.538 592 A N 1.622 124.569 122.820 0.212 0.000 2.272 592 A HA 0.520 4.809 4.320 -0.051 0.000 0.275 592 A C 0.502 178.148 177.584 0.104 0.000 1.096 592 A CA -0.233 51.915 52.037 0.186 0.000 0.822 592 A CB 0.622 19.698 19.000 0.126 0.000 1.088 592 A HN 0.118 nan 8.150 nan 0.000 0.495 593 V N -3.207 116.724 119.914 0.028 0.000 3.040 593 V HA 0.958 5.047 4.120 -0.051 0.000 0.312 593 V C -0.252 175.864 176.094 0.037 0.000 1.115 593 V CA -0.311 61.949 62.300 -0.066 0.000 0.998 593 V CB 1.292 32.915 31.823 -0.335 0.000 1.042 593 V HN 1.935 nan 8.190 nan 0.000 0.433 594 A N 3.708 126.548 122.820 0.035 0.000 2.449 594 A HA 0.983 5.272 4.320 -0.051 0.000 0.302 594 A C -0.704 176.929 177.584 0.080 0.000 1.048 594 A CA -0.591 51.521 52.037 0.125 0.000 0.708 594 A CB 1.599 20.666 19.000 0.113 0.000 1.274 594 A HN 1.983 nan 8.150 nan 0.000 0.410 595 I N -1.189 119.479 120.570 0.164 0.000 2.934 595 I HA 0.744 4.884 4.170 -0.051 0.000 0.306 595 I C -3.041 173.183 176.117 0.178 0.000 1.110 595 I CA -3.108 58.249 61.300 0.095 0.000 1.019 595 I CB 2.411 40.475 38.000 0.105 0.000 1.227 595 I HN 0.239 nan 8.210 nan 0.000 0.434 596 P HA 0.118 nan 4.420 nan 0.000 0.271 596 P C -0.375 177.228 177.300 0.504 0.000 1.218 596 P CA 0.019 63.221 63.100 0.170 0.000 0.780 596 P CB 0.972 32.598 31.700 -0.123 0.000 0.901 597 S N 0.772 116.759 115.700 0.478 0.000 2.624 597 S HA 0.164 4.604 4.470 -0.051 0.000 0.263 597 S C 1.313 176.210 174.600 0.496 0.000 1.287 597 S CA 0.267 58.771 58.200 0.506 0.000 0.990 597 S CB -0.108 63.391 63.200 0.498 0.000 0.950 597 S HN 0.596 nan 8.310 nan 0.000 0.561 598 T N 0.395 115.154 114.554 0.342 0.000 3.107 598 T HA 0.309 4.628 4.350 -0.051 0.000 0.249 598 T C 0.639 175.446 174.700 0.178 0.000 1.096 598 T CA -0.056 62.193 62.100 0.247 0.000 1.012 598 T CB -0.604 68.339 68.868 0.125 0.000 0.977 598 T HN 0.491 nan 8.240 nan 0.000 0.527 599 I N 3.343 124.010 120.570 0.162 0.000 2.517 599 I HA 0.231 4.370 4.170 -0.051 0.000 0.285 599 I C -2.178 174.011 176.117 0.119 0.000 1.106 599 I CA -2.283 59.065 61.300 0.080 0.000 1.402 599 I CB 0.442 38.432 38.000 -0.017 0.000 1.399 599 I HN 0.008 nan 8.210 nan 0.000 0.535 600 P HA 0.053 nan 4.420 nan 0.000 0.269 600 P C 0.266 177.671 177.300 0.176 0.000 1.215 600 P CA -0.166 63.009 63.100 0.126 0.000 0.780 600 P CB 0.527 32.285 31.700 0.097 0.000 0.898 601 G N 1.372 110.251 108.800 0.132 0.000 2.634 601 G HA2 0.070 4.000 3.960 -0.051 0.000 0.255 601 G HA3 0.070 4.000 3.960 -0.051 0.000 0.255 601 G C 0.187 175.096 174.900 0.015 0.000 1.205 601 G CA -0.173 44.969 45.100 0.071 0.000 0.884 601 G HN 0.460 nan 8.290 nan 0.000 0.549 602 N N -0.847 117.709 118.700 -0.239 0.000 2.443 602 N HA 0.666 5.375 4.740 -0.051 0.000 0.294 602 N C -0.039 175.423 175.510 -0.079 0.000 1.289 602 N CA 0.253 53.134 53.050 -0.282 0.000 0.966 602 N CB 1.428 39.544 38.487 -0.617 0.000 1.122 602 N HN 0.759 nan 8.380 nan 0.000 0.569 603 A N -1.160 121.631 122.820 -0.049 0.000 2.593 603 A HA 0.312 4.601 4.320 -0.051 0.000 0.290 603 A C -0.022 177.588 177.584 0.044 0.000 1.126 603 A CA -0.575 51.479 52.037 0.028 0.000 0.695 603 A CB 0.008 19.036 19.000 0.047 0.000 1.290 603 A HN 0.683 nan 8.150 nan 0.000 0.414 604 Y N 0.471 120.765 120.300 -0.009 0.000 2.128 604 Y HA -0.102 4.417 4.550 -0.052 0.000 0.284 604 Y C 0.989 176.881 175.900 -0.012 0.000 1.154 604 Y CA 2.606 60.702 58.100 -0.006 0.000 1.149 604 Y CB 0.131 38.596 38.460 0.008 0.000 0.976 604 Y HN 0.676 nan 8.280 nan 0.000 0.505 605 E N 1.923 122.118 120.200 -0.008 0.000 2.089 605 E HA 0.109 4.429 4.350 -0.051 0.000 0.284 605 E C -0.720 175.848 176.600 -0.053 0.000 1.023 605 E CA -0.303 56.045 56.400 -0.086 0.000 0.819 605 E CB 0.377 30.087 29.700 0.016 0.000 1.076 605 E HN 0.377 nan 8.360 nan 0.000 0.396 606 E N 3.465 123.612 120.200 -0.090 0.000 2.404 606 E HA 0.155 4.474 4.350 -0.051 0.000 0.261 606 E C -0.318 176.278 176.600 -0.007 0.000 1.074 606 E CA 0.175 56.541 56.400 -0.057 0.000 0.917 606 E CB 0.875 30.528 29.700 -0.077 0.000 0.965 606 E HN 0.449 nan 8.360 nan 0.000 0.433 607 L N 0.883 122.128 121.223 0.036 0.000 2.333 607 L HA 0.567 4.876 4.340 -0.051 0.000 0.263 607 L C -0.168 176.778 176.870 0.126 0.000 1.014 607 L CA -1.224 53.657 54.840 0.068 0.000 0.820 607 L CB 1.680 43.788 42.059 0.081 0.000 1.352 607 L HN 0.504 nan 8.230 nan 0.000 0.421 608 A N 1.630 124.484 122.820 0.056 0.000 2.425 608 A HA 0.369 4.659 4.320 -0.051 0.000 0.249 608 A C -0.180 177.347 177.584 -0.094 0.000 1.084 608 A CA -0.214 51.822 52.037 -0.002 0.000 0.781 608 A CB 0.268 19.251 19.000 -0.029 0.000 1.019 608 A HN 0.698 nan 8.150 nan 0.000 0.490 609 I N 1.086 121.447 120.570 -0.348 0.000 2.813 609 I HA -0.022 4.118 4.170 -0.051 0.000 0.287 609 I C 0.088 176.040 176.117 -0.275 0.000 1.196 609 I CA 0.073 60.993 61.300 -0.634 0.000 1.421 609 I CB 0.507 38.038 38.000 -0.781 0.000 1.365 609 I HN 0.667 nan 8.210 nan 0.000 0.591 610 D N 6.945 127.216 120.400 -0.214 0.000 2.393 610 D HA 0.023 4.632 4.640 -0.051 0.000 0.232 610 D C 0.804 177.029 176.300 -0.125 0.000 1.192 610 D CA -0.043 53.887 54.000 -0.118 0.000 0.882 610 D CB 0.800 41.561 40.800 -0.065 0.000 1.038 610 D HN 0.448 nan 8.370 nan 0.000 0.499 611 E N 2.725 122.859 120.200 -0.109 0.000 2.204 611 E HA -0.174 4.146 4.350 -0.051 0.000 0.194 611 E C 1.336 177.888 176.600 -0.081 0.000 0.989 611 E CA 0.437 56.778 56.400 -0.098 0.000 0.824 611 E CB 0.228 29.883 29.700 -0.074 0.000 0.756 611 E HN 0.716 nan 8.360 nan 0.000 0.477 612 E N 0.844 121.001 120.200 -0.071 0.000 2.077 612 E HA -0.140 4.179 4.350 -0.051 0.000 0.193 612 E C 1.968 178.518 176.600 -0.082 0.000 0.989 612 E CA 0.992 57.350 56.400 -0.069 0.000 0.800 612 E CB 0.038 29.704 29.700 -0.057 0.000 0.746 612 E HN 0.175 nan 8.360 nan 0.000 0.452 613 A N 0.402 123.179 122.820 -0.072 0.000 1.930 613 A HA -0.095 4.194 4.320 -0.051 0.000 0.217 613 A C 2.365 179.907 177.584 -0.071 0.000 1.175 613 A CA 1.164 53.163 52.037 -0.063 0.000 0.627 613 A CB -0.517 18.466 19.000 -0.028 0.000 0.815 613 A HN 0.213 nan 8.150 nan 0.000 0.443 614 V N 0.028 119.887 119.914 -0.092 0.000 2.287 614 V HA -0.289 3.801 4.120 -0.051 0.000 0.248 614 V C 3.073 179.128 176.094 -0.064 0.000 1.053 614 V CA 2.065 64.311 62.300 -0.091 0.000 1.027 614 V CB -1.311 30.435 31.823 -0.129 0.000 0.646 614 V HN 0.608 nan 8.190 nan 0.000 0.447 615 A N -0.064 122.710 122.820 -0.077 0.000 1.902 615 A HA -0.283 4.006 4.320 -0.051 0.000 0.217 615 A C 2.229 179.735 177.584 -0.130 0.000 1.181 615 A CA 2.330 54.318 52.037 -0.080 0.000 0.623 615 A CB -0.536 18.420 19.000 -0.074 0.000 0.818 615 A HN 0.482 nan 8.150 nan 0.000 0.443 616 K N 0.319 120.609 120.400 -0.184 0.000 2.103 616 K HA -0.137 4.153 4.320 -0.051 0.000 0.207 616 K C 1.599 177.951 176.600 -0.414 0.000 1.048 616 K CA 1.941 58.014 56.287 -0.356 0.000 0.930 616 K CB -0.221 32.040 32.500 -0.399 0.000 0.716 616 K HN 0.630 nan 8.250 nan 0.000 0.444 617 E N -0.399 119.695 120.200 -0.176 0.000 2.489 617 E HA -0.081 4.238 4.350 -0.051 0.000 0.193 617 E C 1.578 178.144 176.600 -0.056 0.000 1.057 617 E CA -0.079 56.300 56.400 -0.035 0.000 0.866 617 E CB 0.237 30.000 29.700 0.105 0.000 0.916 617 E HN 0.418 nan 8.360 nan 0.000 0.500 618 Q N 1.024 120.787 119.800 -0.061 0.000 2.077 618 Q HA -0.207 4.103 4.340 -0.051 0.000 0.206 618 Q C 2.192 178.160 176.000 -0.053 0.000 0.989 618 Q CA 2.177 57.963 55.803 -0.029 0.000 0.853 618 Q CB -0.045 28.681 28.738 -0.019 0.000 0.907 618 Q HN 0.250 nan 8.270 nan 0.000 0.418 619 S N 0.289 115.950 115.700 -0.065 0.000 2.447 619 S HA -0.124 4.316 4.470 -0.051 0.000 0.233 619 S C 1.710 176.259 174.600 -0.085 0.000 1.006 619 S CA 1.000 59.171 58.200 -0.048 0.000 0.957 619 S CB -0.600 62.582 63.200 -0.029 0.000 0.773 619 S HN 0.611 nan 8.310 nan 0.000 0.507 620 I N -1.717 118.741 120.570 -0.187 0.000 3.904 620 I HA 0.442 4.581 4.170 -0.051 0.000 0.333 620 I C 0.170 175.940 176.117 -0.579 0.000 1.361 620 I CA -0.356 60.684 61.300 -0.434 0.000 1.116 620 I CB 0.347 37.882 38.000 -0.776 0.000 1.028 620 I HN 0.069 nan 8.210 nan 0.000 0.398 621 S N 1.016 116.480 115.700 -0.393 0.000 2.902 621 S HA 0.154 4.593 4.470 -0.051 0.000 0.250 621 S C 0.645 175.244 174.600 -0.002 0.000 1.046 621 S CA -0.267 57.611 58.200 -0.538 0.000 1.069 621 S CB 0.054 63.006 63.200 -0.413 0.000 0.967 621 S HN 0.646 nan 8.310 nan 0.000 0.530 622 T N 0.554 115.134 114.554 0.045 0.000 2.900 622 T HA 0.334 4.653 4.350 -0.051 0.000 0.307 622 T C 0.038 174.853 174.700 0.191 0.000 1.065 622 T CA -0.437 61.734 62.100 0.119 0.000 1.105 622 T CB 0.340 69.252 68.868 0.073 0.000 0.979 622 T HN 0.128 nan 8.240 nan 0.000 0.544 623 K N 3.057 123.550 120.400 0.156 0.000 2.448 623 K HA 0.177 4.466 4.320 -0.051 0.000 0.278 623 K C -1.841 174.733 176.600 -0.042 0.000 1.009 623 K CA -1.133 55.225 56.287 0.118 0.000 0.995 623 K CB 0.080 32.693 32.500 0.188 0.000 0.917 623 K HN 0.576 nan 8.250 nan 0.000 0.481 624 P HA 0.135 nan 4.420 nan 0.000 0.272 624 P C -2.642 174.332 177.300 -0.545 0.000 1.240 624 P CA -1.383 61.500 63.100 -0.361 0.000 0.791 624 P CB -0.211 31.184 31.700 -0.508 0.000 0.978 625 P HA 0.166 nan 4.420 nan 0.000 0.268 625 P C -0.999 176.062 177.300 -0.398 0.000 1.205 625 P CA 0.493 63.415 63.100 -0.297 0.000 0.771 625 P CB 0.035 31.640 31.700 -0.158 0.000 0.858 626 Y N 0.538 120.871 120.300 0.056 0.000 2.509 626 Y HA 0.376 4.894 4.550 -0.054 0.000 0.341 626 Y C 0.779 176.678 175.900 -0.002 0.000 1.038 626 Y CA -0.918 57.213 58.100 0.052 0.000 1.089 626 Y CB 1.447 39.932 38.460 0.042 0.000 1.241 626 Y HN 0.042 nan 8.280 nan 0.000 0.468 627 K N 2.656 123.126 120.400 0.116 0.000 2.284 627 K HA 0.247 4.536 4.320 -0.051 0.000 0.287 627 K C -0.781 175.910 176.600 0.151 0.000 1.081 627 K CA -0.168 56.163 56.287 0.075 0.000 0.910 627 K CB 0.815 33.282 32.500 -0.054 0.000 1.088 627 K HN 0.802 nan 8.250 nan 0.000 0.478 628 E N 2.985 123.271 120.200 0.145 0.000 2.307 628 E HA 0.149 4.468 4.350 -0.051 0.000 0.280 628 E C -0.885 175.785 176.600 0.117 0.000 0.900 628 E CA -0.622 55.863 56.400 0.142 0.000 0.790 628 E CB 1.223 30.992 29.700 0.115 0.000 1.261 628 E HN 0.335 nan 8.360 nan 0.000 0.405 629 R N 3.310 123.882 120.500 0.119 0.000 2.583 629 R HA -0.058 4.251 4.340 -0.051 0.000 0.274 629 R C 1.243 177.583 176.300 0.068 0.000 0.998 629 R CA 0.381 56.535 56.100 0.089 0.000 1.081 629 R CB 0.539 30.891 30.300 0.087 0.000 0.940 629 R HN 0.603 nan 8.270 nan 0.000 0.413 630 K N 2.163 122.596 120.400 0.056 0.000 2.063 630 K HA -0.213 4.077 4.320 -0.051 0.000 0.208 630 K C 0.674 177.296 176.600 0.036 0.000 1.048 630 K CA 1.949 58.263 56.287 0.045 0.000 0.928 630 K CB 0.115 32.638 32.500 0.038 0.000 0.713 630 K HN 0.472 nan 8.250 nan 0.000 0.442 631 D N 0.598 121.018 120.400 0.033 0.000 2.310 631 D HA -0.106 4.503 4.640 -0.051 0.000 0.212 631 D C 1.014 177.325 176.300 0.018 0.000 0.965 631 D CA 0.935 54.949 54.000 0.023 0.000 0.879 631 D CB 0.107 40.920 40.800 0.022 0.000 0.921 631 D HN 0.427 nan 8.370 nan 0.000 0.510 632 E N -0.391 119.823 120.200 0.024 0.000 2.442 632 E HA 0.087 4.407 4.350 -0.051 0.000 0.195 632 E C 0.766 177.372 176.600 0.010 0.000 1.030 632 E CA -0.166 56.240 56.400 0.010 0.000 0.869 632 E CB 0.521 30.233 29.700 0.020 0.000 0.857 632 E HN 0.250 nan 8.360 nan 0.000 0.505 633 L N 0.000 121.236 121.223 0.022 0.000 2.949 633 L HA 0.000 4.309 4.340 -0.051 0.000 0.249 633 L CA 0.000 54.853 54.840 0.022 0.000 0.813 633 L CB 0.000 42.079 42.059 0.033 0.000 0.961 633 L HN 0.000 nan 8.230 nan 0.000 0.502