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 2xoc_1_A DATA FIRST_RESID 424 DATA SEQUENCE PYVVCRQCPE YRRQAAQPPH CPXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE YVCPLQGSHA LCTCCFQPMP DRRVEREQDP RVAPQQCAVC LQPFCHLYWG DATA SEQUENCE CTRTGCYGCL APFCELNLGD KCLDGVLNNN SYESDILKNY LATRGLTWKN DATA SEQUENCE MLTESLVALQ RGVFLLSDYR VTGDTVLCYC CGLRSFRELT YQYRQNIPAS DATA SEQUENCE ELPVAVTSRP DCYWGRNCRT QVKAHHAMKF NHICEQTRFK 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 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P C 0.000 177.353 177.300 0.089 0.000 1.155 424 P CA 0.000 63.142 63.100 0.070 0.000 0.800 424 P CB 0.000 31.726 31.700 0.042 0.000 0.726 425 Y N 1.375 121.677 120.300 0.003 0.000 2.442 425 Y HA 0.496 5.046 4.550 -0.001 0.000 0.330 425 Y C -0.287 175.594 175.900 -0.032 0.000 1.129 425 Y CA 0.518 58.617 58.100 -0.003 0.000 1.365 425 Y CB 0.754 39.213 38.460 -0.001 0.000 1.233 425 Y HN 0.187 nan 8.280 nan 0.000 0.529 426 V N 6.819 126.554 119.914 -0.297 0.000 2.623 426 V HA 0.356 4.475 4.120 -0.001 0.000 0.304 426 V C -1.147 174.713 176.094 -0.389 0.000 1.054 426 V CA -0.977 61.160 62.300 -0.271 0.000 0.882 426 V CB 1.759 33.381 31.823 -0.335 0.000 1.002 426 V HN 0.490 nan 8.190 nan 0.000 0.424 427 V N 4.516 124.314 119.914 -0.193 0.000 2.378 427 V HA 0.510 4.629 4.120 -0.001 0.000 0.288 427 V C 0.213 176.248 176.094 -0.098 0.000 1.016 427 V CA -0.493 61.728 62.300 -0.132 0.000 0.840 427 V CB 1.449 33.277 31.823 0.008 0.000 0.994 427 V HN 1.124 nan 8.190 nan 0.000 0.431 428 C N 4.389 123.656 119.300 -0.054 0.000 2.531 428 C HA 0.580 5.039 4.460 -0.001 0.000 0.369 428 C C 1.870 176.927 174.990 0.112 0.000 1.258 428 C CA -0.777 58.301 59.018 0.099 0.000 1.876 428 C CB 1.514 29.440 27.740 0.309 0.000 2.256 428 C HN 0.921 nan 8.230 nan 0.000 0.510 429 R N -0.051 120.471 120.500 0.037 0.000 2.153 429 R HA -0.179 4.161 4.340 -0.001 0.000 0.252 429 R C 1.822 178.163 176.300 0.068 0.000 1.158 429 R CA 2.303 58.315 56.100 -0.148 0.000 0.975 429 R CB -0.221 29.622 30.300 -0.762 0.000 0.871 429 R HN 0.775 nan 8.270 nan 0.000 0.450 430 Q N -1.103 118.884 119.800 0.312 0.000 2.219 430 Q HA 0.136 4.476 4.340 -0.001 0.000 0.209 430 Q C -0.110 176.014 176.000 0.206 0.000 0.854 430 Q CA -0.531 55.462 55.803 0.318 0.000 0.960 430 Q CB 0.941 30.013 28.738 0.557 0.000 1.116 430 Q HN 0.217 nan 8.270 nan 0.000 0.500 431 C N 3.268 122.662 119.300 0.157 0.000 2.689 431 C HA 0.196 4.655 4.460 -0.001 0.000 0.409 431 C C -1.634 173.330 174.990 -0.043 0.000 1.293 431 C CA -1.039 58.011 59.018 0.052 0.000 2.136 431 C CB 0.146 27.892 27.740 0.009 0.000 2.719 431 C HN 0.330 nan 8.230 nan 0.000 0.644 432 P HA 0.104 nan 4.420 nan 0.000 0.275 432 P C 0.512 177.670 177.300 -0.237 0.000 1.228 432 P CA 0.159 63.134 63.100 -0.208 0.000 0.786 432 P CB 0.533 31.997 31.700 -0.393 0.000 0.927 433 E N 1.479 121.634 120.200 -0.075 0.000 2.130 433 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 433 E C 1.848 178.449 176.600 0.002 0.000 0.998 433 E CA 1.684 58.076 56.400 -0.013 0.000 0.806 433 E CB -0.612 29.116 29.700 0.047 0.000 0.738 433 E HN 0.657 nan 8.360 nan 0.000 0.459 434 Y N 0.093 120.424 120.300 0.051 0.000 2.274 434 Y HA -0.061 4.489 4.550 -0.001 0.000 0.290 434 Y C 2.080 178.039 175.900 0.098 0.000 1.145 434 Y CA 0.926 59.062 58.100 0.059 0.000 1.203 434 Y CB -0.529 37.960 38.460 0.048 0.000 0.984 434 Y HN -0.150 nan 8.280 nan 0.000 0.533 435 R N 0.711 120.969 120.500 -0.404 0.000 2.075 435 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 435 R C 2.410 178.788 176.300 0.130 0.000 1.126 435 R CA 1.275 57.322 56.100 -0.089 0.000 0.963 435 R CB -0.554 29.569 30.300 -0.295 0.000 0.858 435 R HN 0.413 nan 8.270 nan 0.000 0.435 436 R N 0.909 121.423 120.500 0.023 0.000 2.083 436 R HA -0.126 4.213 4.340 -0.001 0.000 0.237 436 R C 1.738 178.078 176.300 0.066 0.000 1.137 436 R CA 1.395 57.531 56.100 0.060 0.000 0.951 436 R CB 0.066 30.375 30.300 0.015 0.000 0.851 436 R HN 0.206 nan 8.270 nan 0.000 0.434 437 Q N -0.880 118.955 119.800 0.059 0.000 2.472 437 Q HA 0.025 4.364 4.340 -0.001 0.000 0.208 437 Q C 1.277 177.292 176.000 0.025 0.000 0.958 437 Q CA 0.904 56.733 55.803 0.042 0.000 0.932 437 Q CB 0.425 29.196 28.738 0.054 0.000 1.007 437 Q HN 0.348 nan 8.270 nan 0.000 0.508 438 A N 0.030 122.872 122.820 0.037 0.000 2.308 438 A HA 0.470 4.790 4.320 -0.001 0.000 0.217 438 A C 1.073 178.489 177.584 -0.279 0.000 1.216 438 A CA 0.317 52.330 52.037 -0.039 0.000 0.864 438 A CB 0.095 19.141 19.000 0.077 0.000 0.902 438 A HN 0.227 nan 8.150 nan 0.000 0.499 439 A N 0.021 122.679 122.820 -0.270 0.000 2.366 439 A HA 0.452 4.771 4.320 -0.001 0.000 0.250 439 A C 0.091 177.532 177.584 -0.239 0.000 1.099 439 A CA -0.252 51.536 52.037 -0.416 0.000 0.794 439 A CB 0.100 19.035 19.000 -0.109 0.000 1.056 439 A HN 0.356 nan 8.150 nan 0.000 0.499 440 Q N 1.263 120.940 119.800 -0.206 0.000 2.313 440 Q HA 0.284 4.623 4.340 -0.001 0.000 0.266 440 Q C -1.912 174.054 176.000 -0.057 0.000 0.989 440 Q CA -1.190 54.547 55.803 -0.110 0.000 0.890 440 Q CB -0.040 28.648 28.738 -0.082 0.000 1.200 440 Q HN 0.565 nan 8.270 nan 0.000 0.396 441 P HA 0.234 nan 4.420 nan 0.000 0.272 441 P C -2.214 175.088 177.300 0.002 0.000 1.230 441 P CA -0.929 62.160 63.100 -0.018 0.000 0.788 441 P CB -0.359 31.331 31.700 -0.017 0.000 0.949 442 P HA 0.050 nan 4.420 nan 0.000 0.272 442 P C -0.181 177.153 177.300 0.056 0.000 1.240 442 P CA 0.071 63.191 63.100 0.033 0.000 0.791 442 P CB 0.403 32.114 31.700 0.018 0.000 0.978 443 H N 0.519 119.581 119.070 -0.013 0.000 2.487 443 H HA 0.278 4.833 4.556 -0.001 0.000 0.333 443 H C -1.147 174.175 175.328 -0.010 0.000 1.114 443 H CA -0.407 55.634 56.048 -0.012 0.000 1.310 443 H CB 0.623 30.378 29.762 -0.011 0.000 1.462 443 H HN 0.310 nan 8.280 nan 0.000 0.516 444 C N 6.859 125.751 119.300 -0.681 0.000 2.382 444 C HA 0.358 4.818 4.460 -0.001 0.000 0.327 444 C C -1.532 173.025 174.990 -0.721 0.000 1.250 444 C CA -1.028 57.649 59.018 -0.568 0.000 1.707 444 C CB 0.725 28.318 27.740 -0.245 0.000 2.272 444 C HN 0.799 nan 8.230 nan 0.000 0.506 474 Y N 2.249 122.596 120.300 0.078 0.000 2.702 474 Y HA 0.339 4.889 4.550 -0.001 0.000 0.336 474 Y C -0.565 175.403 175.900 0.113 0.000 1.235 474 Y CA 0.515 58.678 58.100 0.105 0.000 1.492 474 Y CB 0.522 39.079 38.460 0.162 0.000 1.308 474 Y HN -0.269 nan 8.280 nan 0.000 0.589 475 V N 5.701 125.318 119.914 -0.495 0.000 2.531 475 V HA 0.175 4.294 4.120 -0.001 0.000 0.301 475 V C -0.661 175.106 176.094 -0.544 0.000 1.034 475 V CA -1.373 60.737 62.300 -0.317 0.000 0.865 475 V CB 1.324 33.054 31.823 -0.155 0.000 0.995 475 V HN 0.926 nan 8.190 nan 0.000 0.424 476 C N 7.800 126.983 119.300 -0.196 0.000 2.633 476 C HA 0.262 4.721 4.460 -0.001 0.000 0.415 476 C C -1.238 173.693 174.990 -0.099 0.000 1.393 476 C CA -0.579 58.385 59.018 -0.090 0.000 1.700 476 C CB -0.732 27.061 27.740 0.088 0.000 2.541 476 C HN 0.681 nan 8.230 nan 0.000 0.603 477 P HA 0.301 nan 4.420 nan 0.000 0.278 477 P C 0.843 178.146 177.300 0.004 0.000 1.258 477 P CA -0.289 62.793 63.100 -0.031 0.000 0.811 477 P CB 0.544 32.229 31.700 -0.026 0.000 1.063 478 L N 1.190 122.435 121.223 0.036 0.000 2.046 478 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 478 L C 2.377 179.258 176.870 0.018 0.000 1.077 478 L CA 2.518 57.386 54.840 0.047 0.000 0.747 478 L CB -2.238 39.859 42.059 0.065 0.000 0.896 478 L HN 0.619 nan 8.230 nan 0.000 0.432 479 Q N 0.848 120.653 119.800 0.008 0.000 2.403 479 Q HA 0.196 4.535 4.340 -0.001 0.000 0.203 479 Q C 0.899 176.887 176.000 -0.020 0.000 0.932 479 Q CA 0.600 56.403 55.803 -0.001 0.000 0.945 479 Q CB -0.803 27.936 28.738 0.003 0.000 1.045 479 Q HN 0.664 nan 8.270 nan 0.000 0.511 480 G N 1.271 110.050 108.800 -0.034 0.000 2.616 480 G HA2 0.391 4.350 3.960 -0.001 0.000 0.268 480 G HA3 0.391 4.350 3.960 -0.001 0.000 0.268 480 G C -0.519 174.299 174.900 -0.138 0.000 1.213 480 G CA 0.227 45.283 45.100 -0.073 0.000 0.926 480 G HN 0.413 nan 8.290 nan 0.000 0.523 481 S N -1.525 114.053 115.700 -0.204 0.000 2.704 481 S HA 0.703 5.172 4.470 -0.001 0.000 0.296 481 S C -1.034 173.323 174.600 -0.405 0.000 1.138 481 S CA -0.961 57.110 58.200 -0.214 0.000 0.875 481 S CB 1.803 64.946 63.200 -0.095 0.000 1.151 481 S HN 0.708 nan 8.310 nan 0.000 0.500 482 H N -0.608 118.432 119.070 -0.049 0.000 2.679 482 H HA 0.827 5.382 4.556 -0.001 0.000 0.367 482 H C -0.295 174.990 175.328 -0.072 0.000 1.162 482 H CA -0.335 55.677 56.048 -0.059 0.000 1.181 482 H CB 1.849 31.595 29.762 -0.026 0.000 1.693 482 H HN 1.000 nan 8.280 nan 0.000 0.538 483 A N 2.390 125.222 122.820 0.020 0.000 2.365 483 A HA 0.553 4.872 4.320 -0.001 0.000 0.318 483 A C -0.997 176.578 177.584 -0.015 0.000 1.091 483 A CA -0.784 51.234 52.037 -0.031 0.000 0.763 483 A CB 0.893 19.830 19.000 -0.104 0.000 1.248 483 A HN 0.614 nan 8.150 nan 0.000 0.442 484 L N 1.625 122.841 121.223 -0.011 0.000 2.290 484 L HA 0.240 4.579 4.340 -0.001 0.000 0.284 484 L C 0.489 177.325 176.870 -0.056 0.000 1.078 484 L CA -0.537 54.311 54.840 0.013 0.000 0.815 484 L CB 1.057 43.149 42.059 0.056 0.000 1.162 484 L HN 0.833 nan 8.230 nan 0.000 0.435 485 C N 3.124 122.397 119.300 -0.046 0.000 2.634 485 C HA -0.000 4.459 4.460 -0.001 0.000 0.418 485 C C 1.963 176.791 174.990 -0.270 0.000 1.373 485 C CA -0.134 58.796 59.018 -0.147 0.000 1.756 485 C CB 0.147 27.873 27.740 -0.023 0.000 2.589 485 C HN 0.951 nan 8.230 nan 0.000 0.602 486 T N 3.940 118.166 114.554 -0.548 0.000 2.962 486 T HA -0.142 4.208 4.350 -0.001 0.000 0.270 486 T C 1.704 176.145 174.700 -0.432 0.000 1.088 486 T CA 1.678 63.461 62.100 -0.530 0.000 1.127 486 T CB -0.149 68.161 68.868 -0.930 0.000 0.883 486 T HN 0.948 nan 8.240 nan 0.000 0.493 487 C N 1.017 120.111 119.300 -0.342 0.000 2.602 487 C HA 0.048 4.508 4.460 -0.001 0.000 0.282 487 C C 3.045 177.590 174.990 -0.741 0.000 1.313 487 C CA 0.637 59.475 59.018 -0.300 0.000 1.699 487 C CB -1.151 26.609 27.740 0.034 0.000 2.124 487 C HN 0.768 nan 8.230 nan 0.000 0.509 488 C N -1.389 117.604 119.300 -0.512 0.000 2.799 488 C HA 0.506 4.965 4.460 -0.001 0.000 0.267 488 C C 1.446 176.257 174.990 -0.298 0.000 1.257 488 C CA 0.122 58.896 59.018 -0.405 0.000 1.702 488 C CB -2.012 25.678 27.740 -0.083 0.000 1.934 488 C HN 0.669 nan 8.230 nan 0.000 0.594 489 F N -0.978 118.984 119.950 0.020 0.000 2.871 489 F HA -0.154 4.373 4.527 -0.001 0.000 0.326 489 F C 0.540 176.358 175.800 0.030 0.000 0.675 489 F CA 0.964 58.968 58.000 0.006 0.000 1.188 489 F CB -2.424 36.576 39.000 -0.000 0.000 1.567 489 F HN 0.317 nan 8.300 nan 0.000 0.325 490 Q N 2.330 122.231 119.800 0.169 0.000 2.259 490 Q HA 0.410 4.749 4.340 -0.001 0.000 0.246 490 Q C -2.069 174.046 176.000 0.192 0.000 0.920 490 Q CA -1.876 54.032 55.803 0.174 0.000 0.895 490 Q CB 0.734 29.578 28.738 0.178 0.000 1.220 490 Q HN 0.016 nan 8.270 nan 0.000 0.439 491 P HA 0.223 nan 4.420 nan 0.000 0.279 491 P C -0.714 176.779 177.300 0.321 0.000 1.239 491 P CA -0.148 63.050 63.100 0.164 0.000 0.789 491 P CB 0.714 32.434 31.700 0.035 0.000 0.933 492 M N 1.229 120.929 119.600 0.167 0.000 2.593 492 M HA 0.644 5.123 4.480 -0.001 0.000 0.290 492 M C -2.985 173.273 176.300 -0.071 0.000 1.244 492 M CA -2.894 52.366 55.300 -0.068 0.000 0.857 492 M CB 2.492 34.702 32.600 -0.650 0.000 1.738 492 M HN -0.031 nan 8.290 nan 0.000 0.461 493 P HA 0.027 nan 4.420 nan 0.000 0.268 493 P C -1.184 175.857 177.300 -0.431 0.000 1.204 493 P CA 0.323 63.259 63.100 -0.273 0.000 0.768 493 P CB 0.411 32.016 31.700 -0.159 0.000 0.842 494 D N 3.570 123.775 120.400 -0.325 0.000 2.422 494 D HA 0.080 4.720 4.640 -0.001 0.000 0.227 494 D C 0.476 176.608 176.300 -0.279 0.000 1.190 494 D CA -0.192 53.633 54.000 -0.291 0.000 0.905 494 D CB 0.056 40.744 40.800 -0.187 0.000 1.034 494 D HN 0.214 nan 8.370 nan 0.000 0.507 495 R N 2.756 123.042 120.500 -0.357 0.000 2.552 495 R HA 0.226 4.565 4.340 -0.001 0.000 0.314 495 R C 1.583 177.761 176.300 -0.204 0.000 1.041 495 R CA -0.282 55.643 56.100 -0.291 0.000 1.076 495 R CB 0.650 30.707 30.300 -0.404 0.000 1.290 495 R HN 0.180 nan 8.270 nan 0.000 0.563 496 R N 0.259 120.651 120.500 -0.180 0.000 2.080 496 R HA -0.117 4.222 4.340 -0.001 0.000 0.236 496 R C 2.019 178.267 176.300 -0.086 0.000 1.137 496 R CA 1.593 57.619 56.100 -0.123 0.000 0.943 496 R CB -0.511 29.725 30.300 -0.107 0.000 0.846 496 R HN -0.005 nan 8.270 nan 0.000 0.431 497 V N 1.179 121.046 119.914 -0.079 0.000 2.287 497 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 497 V C 2.323 178.388 176.094 -0.048 0.000 1.053 497 V CA 2.205 64.472 62.300 -0.055 0.000 1.027 497 V CB -0.598 31.196 31.823 -0.048 0.000 0.646 497 V HN 0.436 nan 8.190 nan 0.000 0.447 498 E N 0.470 120.635 120.200 -0.057 0.000 2.070 498 E HA -0.333 4.016 4.350 -0.001 0.000 0.197 498 E C 2.430 179.006 176.600 -0.040 0.000 1.004 498 E CA 2.026 58.399 56.400 -0.044 0.000 0.805 498 E CB -0.202 29.465 29.700 -0.056 0.000 0.744 498 E HN 0.513 nan 8.360 nan 0.000 0.451 499 R N 0.505 120.971 120.500 -0.055 0.000 2.120 499 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 499 R C 1.978 178.261 176.300 -0.028 0.000 1.123 499 R CA 1.725 57.799 56.100 -0.042 0.000 0.975 499 R CB -0.047 30.221 30.300 -0.053 0.000 0.866 499 R HN 0.268 nan 8.270 nan 0.000 0.446 500 E N -0.289 119.893 120.200 -0.030 0.000 2.209 500 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 500 E C 0.940 177.532 176.600 -0.014 0.000 0.993 500 E CA 0.858 57.245 56.400 -0.021 0.000 0.819 500 E CB 0.179 29.866 29.700 -0.022 0.000 0.745 500 E HN 0.379 nan 8.360 nan 0.000 0.477 501 Q N 0.058 119.851 119.800 -0.013 0.000 2.135 501 Q HA 0.133 4.472 4.340 -0.001 0.000 0.222 501 Q C -0.673 175.325 176.000 -0.004 0.000 0.808 501 Q CA 0.148 55.947 55.803 -0.007 0.000 1.049 501 Q CB 1.201 29.936 28.738 -0.006 0.000 1.168 501 Q HN 0.005 nan 8.270 nan 0.000 0.483 502 D N 0.176 120.572 120.400 -0.007 0.000 2.445 502 D HA 0.216 4.856 4.640 -0.001 0.000 0.236 502 D C -2.296 174.002 176.300 -0.004 0.000 1.315 502 D CA -1.487 52.511 54.000 -0.002 0.000 0.924 502 D CB 1.586 42.386 40.800 0.001 0.000 1.447 502 D HN -0.218 nan 8.370 nan 0.000 0.532 503 P HA 0.010 nan 4.420 nan 0.000 0.231 503 P C 1.023 178.324 177.300 0.003 0.000 1.158 503 P CA 0.598 63.698 63.100 -0.000 0.000 0.763 503 P CB 0.297 31.998 31.700 0.002 0.000 0.805 504 R N -1.009 119.493 120.500 0.005 0.000 2.189 504 R HA 0.036 4.376 4.340 -0.001 0.000 0.218 504 R C 0.467 176.773 176.300 0.010 0.000 1.074 504 R CA 0.307 56.412 56.100 0.008 0.000 0.991 504 R CB -0.563 29.745 30.300 0.012 0.000 0.883 504 R HN 0.072 nan 8.270 nan 0.000 0.457 505 V N 1.994 121.911 119.914 0.006 0.000 2.572 505 V HA 0.177 4.296 4.120 -0.001 0.000 0.291 505 V C 0.666 176.774 176.094 0.023 0.000 1.039 505 V CA -0.778 61.530 62.300 0.012 0.000 1.055 505 V CB 0.955 32.765 31.823 -0.022 0.000 0.969 505 V HN 0.266 nan 8.190 nan 0.000 0.482 506 A N 7.687 130.546 122.820 0.064 0.000 2.445 506 A HA 0.480 4.799 4.320 -0.001 0.000 0.242 506 A C -2.159 175.456 177.584 0.051 0.000 1.075 506 A CA -1.032 51.043 52.037 0.064 0.000 0.777 506 A CB -0.377 18.670 19.000 0.079 0.000 1.013 506 A HN 0.721 nan 8.150 nan 0.000 0.493 507 P HA 0.112 nan 4.420 nan 0.000 0.266 507 P C -0.251 177.056 177.300 0.011 0.000 1.195 507 P CA 0.388 63.497 63.100 0.014 0.000 0.768 507 P CB 0.396 32.113 31.700 0.028 0.000 0.838 508 Q N 0.591 120.373 119.800 -0.030 0.000 2.118 508 Q HA 0.103 4.443 4.340 -0.001 0.000 0.219 508 Q C 0.040 176.042 176.000 0.004 0.000 0.794 508 Q CA -0.102 55.663 55.803 -0.063 0.000 1.035 508 Q CB 0.689 29.294 28.738 -0.222 0.000 1.177 508 Q HN 0.561 nan 8.270 nan 0.000 0.478 509 Q N -1.250 118.583 119.800 0.056 0.000 2.462 509 Q HA 0.421 4.760 4.340 -0.001 0.000 0.285 509 Q C -1.026 175.058 176.000 0.140 0.000 1.035 509 Q CA -0.912 54.964 55.803 0.121 0.000 0.799 509 Q CB 1.408 30.170 28.738 0.041 0.000 1.452 509 Q HN 0.099 nan 8.270 nan 0.000 0.404 510 C N 1.295 120.723 119.300 0.213 0.000 2.632 510 C HA 0.612 5.071 4.460 -0.001 0.000 0.415 510 C C 1.587 176.602 174.990 0.042 0.000 1.332 510 C CA 0.478 59.549 59.018 0.088 0.000 1.874 510 C CB -0.337 27.456 27.740 0.089 0.000 2.596 510 C HN 0.924 nan 8.230 nan 0.000 0.590 511 A N 4.465 127.286 122.820 0.001 0.000 2.167 511 A HA 0.107 4.426 4.320 -0.001 0.000 0.214 511 A C 1.635 179.204 177.584 -0.025 0.000 1.151 511 A CA 1.485 53.516 52.037 -0.011 0.000 0.735 511 A CB -0.164 18.825 19.000 -0.018 0.000 0.802 511 A HN 0.872 nan 8.150 nan 0.000 0.467 512 V N -1.051 118.843 119.914 -0.033 0.000 2.521 512 V HA -0.144 3.975 4.120 -0.001 0.000 0.239 512 V C 2.534 178.620 176.094 -0.013 0.000 1.053 512 V CA 1.618 63.893 62.300 -0.042 0.000 1.073 512 V CB -0.211 31.564 31.823 -0.079 0.000 0.746 512 V HN 0.826 nan 8.190 nan 0.000 0.476 513 C N -0.965 118.343 119.300 0.013 0.000 2.780 513 C HA 0.428 4.887 4.460 -0.001 0.000 0.267 513 C C 1.569 176.588 174.990 0.048 0.000 1.266 513 C CA -0.395 58.645 59.018 0.038 0.000 1.709 513 C CB -0.893 26.888 27.740 0.068 0.000 1.975 513 C HN 0.545 nan 8.230 nan 0.000 0.582 514 L N -0.971 120.284 121.223 0.054 0.000 4.696 514 L HA -0.197 4.143 4.340 -0.001 0.000 0.425 514 L C -0.257 176.636 176.870 0.038 0.000 1.115 514 L CA 0.626 55.489 54.840 0.039 0.000 0.996 514 L CB -2.077 39.990 42.059 0.012 0.000 2.077 514 L HN 0.492 nan 8.230 nan 0.000 0.792 515 Q N 1.237 121.085 119.800 0.080 0.000 2.306 515 Q HA 0.414 4.754 4.340 -0.001 0.000 0.241 515 Q C -2.000 173.950 176.000 -0.084 0.000 0.948 515 Q CA -1.707 54.082 55.803 -0.024 0.000 0.886 515 Q CB 0.590 29.294 28.738 -0.057 0.000 1.227 515 Q HN 0.045 nan 8.270 nan 0.000 0.457 516 P HA 0.340 nan 4.420 nan 0.000 0.280 516 P C -1.067 175.925 177.300 -0.513 0.000 1.244 516 P CA -0.063 62.895 63.100 -0.236 0.000 0.784 516 P CB 0.475 32.051 31.700 -0.206 0.000 0.913 517 F N 0.822 120.746 119.950 -0.044 0.000 2.588 517 F HA 0.221 4.747 4.527 -0.001 0.000 0.310 517 F C 1.333 177.124 175.800 -0.014 0.000 1.082 517 F CA -0.614 57.376 58.000 -0.017 0.000 0.929 517 F CB 1.375 40.382 39.000 0.011 0.000 1.254 517 F HN 0.394 nan 8.300 nan 0.000 0.455 518 C N -0.932 118.491 119.300 0.205 0.000 2.791 518 C HA 0.146 4.605 4.460 -0.001 0.000 0.270 518 C C 2.267 177.401 174.990 0.240 0.000 1.257 518 C CA 0.203 59.290 59.018 0.115 0.000 1.699 518 C CB -1.747 26.109 27.740 0.194 0.000 1.904 518 C HN 1.016 nan 8.230 nan 0.000 0.603 519 H N 1.580 120.764 119.070 0.190 0.000 2.293 519 H HA 0.012 4.568 4.556 -0.001 0.000 0.300 519 H C 1.927 177.346 175.328 0.152 0.000 1.082 519 H CA 2.222 58.376 56.048 0.178 0.000 1.308 519 H CB -0.319 29.516 29.762 0.121 0.000 1.375 519 H HN 0.472 nan 8.280 nan 0.000 0.495 520 L N -0.886 120.381 121.223 0.074 0.000 2.141 520 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 520 L C 2.101 178.974 176.870 0.004 0.000 1.094 520 L CA 1.126 55.961 54.840 -0.008 0.000 0.763 520 L CB -0.447 41.643 42.059 0.052 0.000 0.908 520 L HN 0.348 nan 8.230 nan 0.000 0.437 521 Y N 0.432 120.674 120.300 -0.097 0.000 2.163 521 Y HA -0.254 4.295 4.550 -0.001 0.000 0.288 521 Y C 1.666 177.555 175.900 -0.018 0.000 1.136 521 Y CA 1.781 59.782 58.100 -0.166 0.000 1.147 521 Y CB 0.118 38.340 38.460 -0.397 0.000 0.987 521 Y HN 0.387 nan 8.280 nan 0.000 0.509 522 W N -1.296 119.956 121.300 -0.081 0.000 1.213 522 W HA 0.582 5.241 4.660 -0.001 0.000 0.194 522 W C 0.013 176.486 176.519 -0.076 0.000 0.748 522 W CA -1.096 56.158 57.345 -0.152 0.000 0.971 522 W CB -0.581 28.811 29.460 -0.115 0.000 0.862 522 W HN 0.352 nan 8.180 nan 0.000 0.427 523 G N 1.585 110.555 108.800 0.284 0.000 3.402 523 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.686 523 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.686 523 G C -0.499 174.609 174.900 0.346 0.000 0.983 523 G CA -0.495 44.686 45.100 0.134 0.000 0.821 523 G HN 0.857 nan 8.290 nan 0.000 0.500 524 C N 2.690 122.312 119.300 0.537 0.000 2.405 524 C HA 0.930 5.390 4.460 -0.001 0.000 0.365 524 C C 0.830 175.941 174.990 0.201 0.000 1.233 524 C CA 0.430 59.664 59.018 0.359 0.000 2.230 524 C CB 0.866 28.797 27.740 0.319 0.000 2.443 524 C HN 1.072 nan 8.230 nan 0.000 0.556 525 T N 5.409 120.021 114.554 0.097 0.000 2.937 525 T HA 0.605 4.955 4.350 -0.001 0.000 0.297 525 T C -0.797 173.902 174.700 -0.002 0.000 0.991 525 T CA -0.379 61.743 62.100 0.037 0.000 0.990 525 T CB 0.813 69.695 68.868 0.024 0.000 0.991 525 T HN 0.883 nan 8.240 nan 0.000 0.440 526 R N 1.829 122.307 120.500 -0.037 0.000 2.644 526 R HA 0.343 4.683 4.340 -0.001 0.000 0.257 526 R C -1.240 175.008 176.300 -0.087 0.000 1.082 526 R CA -0.518 55.547 56.100 -0.058 0.000 0.927 526 R CB 1.248 31.494 30.300 -0.090 0.000 1.258 526 R HN 0.584 nan 8.270 nan 0.000 0.459 527 T N 2.103 116.619 114.554 -0.063 0.000 2.829 527 T HA 0.319 4.668 4.350 -0.001 0.000 0.293 527 T C 1.144 175.760 174.700 -0.140 0.000 0.970 527 T CA 1.564 63.620 62.100 -0.073 0.000 1.168 527 T CB 0.876 69.724 68.868 -0.034 0.000 0.911 527 T HN 0.848 nan 8.240 nan 0.000 0.535 528 G N 1.999 110.663 108.800 -0.227 0.000 2.259 528 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 528 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 528 G C 0.583 175.018 174.900 -0.775 0.000 1.001 528 G CA -0.189 44.656 45.100 -0.426 0.000 0.627 528 G HN 0.908 nan 8.290 nan 0.000 0.501 529 C N 2.003 120.991 119.300 -0.519 0.000 2.394 529 C HA 0.728 5.188 4.460 -0.001 0.000 0.362 529 C C 1.451 176.179 174.990 -0.438 0.000 1.268 529 C CA -0.362 58.343 59.018 -0.522 0.000 1.828 529 C CB -0.936 26.637 27.740 -0.278 0.000 2.442 529 C HN 0.365 nan 8.230 nan 0.000 0.549 530 Y N 3.377 123.517 120.300 -0.266 0.000 2.458 530 Y HA 0.344 4.894 4.550 -0.001 0.000 0.256 530 Y C 1.594 177.359 175.900 -0.224 0.000 1.159 530 Y CA 0.195 58.180 58.100 -0.192 0.000 1.261 530 Y CB -0.488 37.874 38.460 -0.163 0.000 1.119 530 Y HN 1.040 nan 8.280 nan 0.000 0.524 531 G N 0.051 108.669 108.800 -0.305 0.000 2.607 531 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.613 531 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.613 531 G C 0.327 174.971 174.900 -0.427 0.000 1.099 531 G CA -0.560 44.078 45.100 -0.771 0.000 1.280 531 G HN 0.482 nan 8.290 nan 0.000 0.573 532 C N 0.203 119.279 119.300 -0.374 0.000 2.576 532 C HA 0.636 5.096 4.460 -0.001 0.000 0.267 532 C C 0.725 175.560 174.990 -0.258 0.000 1.364 532 C CA -0.257 58.637 59.018 -0.208 0.000 1.723 532 C CB -1.112 26.564 27.740 -0.106 0.000 1.778 532 C HN 1.129 nan 8.230 nan 0.000 0.572 533 L N 1.021 122.204 121.223 -0.067 0.000 2.470 533 L HA 0.841 5.180 4.340 -0.001 0.000 0.268 533 L C -0.589 176.341 176.870 0.099 0.000 0.964 533 L CA -0.162 54.657 54.840 -0.035 0.000 0.839 533 L CB 1.621 43.708 42.059 0.047 0.000 1.276 533 L HN 0.379 nan 8.230 nan 0.000 0.403 534 A N 4.495 127.351 122.820 0.059 0.000 2.583 534 A HA 0.801 5.120 4.320 -0.001 0.000 0.292 534 A C -3.094 174.545 177.584 0.093 0.000 1.045 534 A CA -1.083 51.015 52.037 0.102 0.000 0.672 534 A CB 1.045 20.125 19.000 0.133 0.000 1.283 534 A HN 0.427 nan 8.150 nan 0.000 0.419 535 P HA 0.104 nan 4.420 nan 0.000 0.266 535 P C 0.704 178.126 177.300 0.202 0.000 1.195 535 P CA -0.026 63.147 63.100 0.122 0.000 0.768 535 P CB 0.191 31.947 31.700 0.093 0.000 0.838 536 F N 3.806 123.773 119.950 0.029 0.000 2.120 536 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 536 F C 1.977 177.814 175.800 0.062 0.000 1.095 536 F CA 1.465 59.490 58.000 0.041 0.000 1.249 536 F CB -1.139 37.887 39.000 0.044 0.000 0.995 536 F HN 0.404 nan 8.300 nan 0.000 0.480 537 C N -0.641 118.708 119.300 0.082 0.000 2.449 537 C HA -0.002 4.458 4.460 -0.001 0.000 0.283 537 C C 1.816 176.809 174.990 0.005 0.000 1.453 537 C CA 0.826 59.813 59.018 -0.052 0.000 1.779 537 C CB -1.712 26.007 27.740 -0.035 0.000 1.779 537 C HN 0.550 nan 8.230 nan 0.000 0.546 538 E N -0.377 119.868 120.200 0.075 0.000 2.601 538 E HA 0.260 4.609 4.350 -0.001 0.000 0.219 538 E C 0.002 176.680 176.600 0.129 0.000 0.964 538 E CA -0.494 55.952 56.400 0.077 0.000 1.050 538 E CB 0.399 30.139 29.700 0.067 0.000 1.068 538 E HN 0.497 nan 8.360 nan 0.000 0.496 539 L N 2.532 123.863 121.223 0.180 0.000 2.455 539 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 539 L C -0.346 176.657 176.870 0.221 0.000 1.174 539 L CA 0.084 55.042 54.840 0.196 0.000 0.869 539 L CB 0.368 42.571 42.059 0.240 0.000 1.130 539 L HN -0.074 nan 8.230 nan 0.000 0.474 540 N N 6.315 125.127 118.700 0.187 0.000 2.402 540 N HA 0.128 4.868 4.740 -0.001 0.000 0.252 540 N C 0.619 176.174 175.510 0.074 0.000 1.118 540 N CA -0.010 53.149 53.050 0.180 0.000 0.945 540 N CB 1.089 39.658 38.487 0.138 0.000 1.147 540 N HN 0.693 nan 8.380 nan 0.000 0.495 541 L N 1.021 122.103 121.223 -0.234 0.000 2.558 541 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 541 L C 1.123 177.659 176.870 -0.556 0.000 1.128 541 L CA -0.030 54.551 54.840 -0.432 0.000 0.868 541 L CB -0.374 41.026 42.059 -1.098 0.000 1.006 541 L HN 0.677 nan 8.230 nan 0.000 0.454 542 G N 0.040 108.339 108.800 -0.835 0.000 2.663 542 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 542 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 542 G C -0.281 174.268 174.900 -0.585 0.000 1.246 542 G CA -0.411 43.977 45.100 -1.186 0.000 0.795 542 G HN 0.046 nan 8.290 nan 0.000 0.627 543 D N 0.139 120.327 120.400 -0.355 0.000 2.264 543 D HA -0.021 4.619 4.640 -0.001 0.000 0.208 543 D C 2.036 178.277 176.300 -0.097 0.000 0.966 543 D CA 1.223 55.161 54.000 -0.104 0.000 0.864 543 D CB 0.106 40.884 40.800 -0.037 0.000 0.933 543 D HN 0.543 nan 8.370 nan 0.000 0.499 544 K N 0.100 120.420 120.400 -0.133 0.000 2.498 544 K HA 0.098 4.417 4.320 -0.001 0.000 0.207 544 K C 1.543 178.095 176.600 -0.079 0.000 1.033 544 K CA -0.132 56.121 56.287 -0.056 0.000 1.138 544 K CB 0.327 32.829 32.500 0.004 0.000 0.860 544 K HN 0.194 nan 8.250 nan 0.000 0.490 545 C N -0.969 118.191 119.300 -0.234 0.000 2.437 545 C HA 0.057 4.517 4.460 -0.001 0.000 0.283 545 C C 1.823 176.812 174.990 -0.001 0.000 1.424 545 C CA 0.014 58.892 59.018 -0.233 0.000 1.782 545 C CB -1.023 26.288 27.740 -0.715 0.000 1.833 545 C HN 0.411 nan 8.230 nan 0.000 0.532 546 L N 0.480 121.715 121.223 0.019 0.000 2.446 546 L HA 0.130 4.469 4.340 -0.001 0.000 0.219 546 L C 0.321 177.236 176.870 0.076 0.000 1.116 546 L CA 0.395 55.300 54.840 0.108 0.000 0.844 546 L CB -0.574 41.563 42.059 0.130 0.000 0.970 546 L HN 0.190 nan 8.230 nan 0.000 0.457 547 D N 1.531 121.963 120.400 0.054 0.000 2.412 547 D HA 0.191 4.831 4.640 -0.001 0.000 0.257 547 D C 1.263 177.599 176.300 0.059 0.000 1.217 547 D CA 1.051 55.083 54.000 0.053 0.000 0.897 547 D CB 0.798 41.626 40.800 0.047 0.000 1.132 547 D HN 0.275 nan 8.370 nan 0.000 0.493 548 G N 1.928 110.763 108.800 0.058 0.000 2.187 548 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.261 548 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.261 548 G C 1.183 176.117 174.900 0.057 0.000 1.000 548 G CA 0.416 45.550 45.100 0.057 0.000 0.718 548 G HN 0.527 nan 8.290 nan 0.000 0.519 549 V N -0.425 119.525 119.914 0.059 0.000 2.594 549 V HA 0.155 4.274 4.120 -0.001 0.000 0.253 549 V C 1.458 177.569 176.094 0.029 0.000 1.069 549 V CA 1.858 64.186 62.300 0.047 0.000 1.082 549 V CB -0.070 31.780 31.823 0.046 0.000 0.680 549 V HN 0.429 nan 8.190 nan 0.000 0.469 550 L N 2.151 123.404 121.223 0.051 0.000 2.259 550 L HA 0.432 4.771 4.340 -0.001 0.000 0.288 550 L C 0.574 177.506 176.870 0.104 0.000 1.051 550 L CA -0.302 54.595 54.840 0.094 0.000 0.824 550 L CB 0.696 42.803 42.059 0.081 0.000 1.206 550 L HN 0.336 nan 8.230 nan 0.000 0.429 551 N N 2.330 121.090 118.700 0.101 0.000 2.708 551 N HA -0.277 4.463 4.740 -0.001 0.000 0.251 551 N C 0.192 175.724 175.510 0.037 0.000 1.123 551 N CA 1.239 54.328 53.050 0.065 0.000 0.739 551 N CB -1.623 36.919 38.487 0.092 0.000 1.113 551 N HN 0.837 nan 8.380 nan 0.000 0.561 552 N N -1.273 117.451 118.700 0.040 0.000 2.708 552 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 552 N C -0.910 174.624 175.510 0.039 0.000 1.097 552 N CA 0.966 54.037 53.050 0.035 0.000 0.710 552 N CB -0.602 37.898 38.487 0.021 0.000 1.032 552 N HN 0.486 nan 8.380 nan 0.000 0.551 553 N N 0.069 118.802 118.700 0.054 0.000 2.518 553 N HA 0.237 4.977 4.740 -0.001 0.000 0.254 553 N C 0.791 176.359 175.510 0.096 0.000 0.979 553 N CA 0.046 53.136 53.050 0.068 0.000 0.930 553 N CB 1.118 39.645 38.487 0.066 0.000 1.152 553 N HN 0.178 nan 8.380 nan 0.000 0.505 554 S N 3.417 119.179 115.700 0.104 0.000 2.402 554 S HA -0.165 4.304 4.470 -0.001 0.000 0.229 554 S C 1.763 176.436 174.600 0.123 0.000 1.021 554 S CA 0.592 58.853 58.200 0.101 0.000 0.974 554 S CB -0.565 62.693 63.200 0.096 0.000 0.800 554 S HN 0.670 nan 8.310 nan 0.000 0.484 555 Y N 2.433 122.761 120.300 0.047 0.000 2.163 555 Y HA -0.056 4.494 4.550 -0.001 0.000 0.288 555 Y C 2.614 178.546 175.900 0.053 0.000 1.136 555 Y CA 1.997 60.127 58.100 0.049 0.000 1.147 555 Y CB -0.183 38.309 38.460 0.053 0.000 0.987 555 Y HN 0.180 nan 8.280 nan 0.000 0.509 556 E N -0.310 120.008 120.200 0.198 0.000 2.077 556 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 556 E C 2.344 178.959 176.600 0.026 0.000 0.989 556 E CA 1.409 57.875 56.400 0.110 0.000 0.800 556 E CB -0.426 29.366 29.700 0.154 0.000 0.746 556 E HN 0.411 nan 8.360 nan 0.000 0.452 557 S N 1.437 117.162 115.700 0.042 0.000 2.382 557 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 557 S C 1.470 176.076 174.600 0.010 0.000 1.027 557 S CA 1.182 59.400 58.200 0.031 0.000 0.991 557 S CB -0.169 63.060 63.200 0.049 0.000 0.823 557 S HN 0.199 nan 8.310 nan 0.000 0.469 558 D N 1.384 121.769 120.400 -0.026 0.000 2.178 558 D HA 0.016 4.656 4.640 -0.001 0.000 0.202 558 D C 1.753 178.009 176.300 -0.074 0.000 0.974 558 D CA 0.595 54.563 54.000 -0.052 0.000 0.841 558 D CB -0.336 40.410 40.800 -0.091 0.000 0.953 558 D HN 0.349 nan 8.370 nan 0.000 0.478 559 I N 0.288 120.782 120.570 -0.126 0.000 2.208 559 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 559 I C 2.265 178.393 176.117 0.018 0.000 1.097 559 I CA 0.613 61.860 61.300 -0.088 0.000 1.363 559 I CB -0.092 37.843 38.000 -0.109 0.000 1.051 559 I HN 0.030 nan 8.210 nan 0.000 0.413 560 L N 0.849 122.088 121.223 0.026 0.000 2.056 560 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 560 L C 2.376 179.336 176.870 0.150 0.000 1.078 560 L CA 1.825 56.717 54.840 0.087 0.000 0.749 560 L CB -0.593 41.494 42.059 0.048 0.000 0.901 560 L HN 0.056 nan 8.230 nan 0.000 0.433 561 K N -0.400 120.057 120.400 0.095 0.000 2.032 561 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 561 K C 1.901 178.555 176.600 0.091 0.000 1.048 561 K CA 1.612 57.956 56.287 0.095 0.000 0.927 561 K CB -0.355 32.182 32.500 0.062 0.000 0.712 561 K HN 0.386 nan 8.250 nan 0.000 0.441 562 N N 0.539 119.281 118.700 0.070 0.000 2.120 562 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 562 N C 1.685 177.245 175.510 0.082 0.000 1.024 562 N CA 1.150 54.232 53.050 0.054 0.000 0.852 562 N CB -0.574 37.928 38.487 0.025 0.000 1.003 562 N HN 0.262 nan 8.380 nan 0.000 0.424 563 Y N 1.691 122.001 120.300 0.016 0.000 2.128 563 Y HA -0.143 4.407 4.550 -0.001 0.000 0.284 563 Y C 2.145 178.077 175.900 0.053 0.000 1.154 563 Y CA 1.507 59.627 58.100 0.034 0.000 1.149 563 Y CB -0.419 38.071 38.460 0.049 0.000 0.976 563 Y HN -0.018 nan 8.280 nan 0.000 0.505 564 L N -0.349 120.981 121.223 0.179 0.000 2.056 564 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 564 L C 2.840 179.697 176.870 -0.020 0.000 1.078 564 L CA 1.064 55.953 54.840 0.083 0.000 0.749 564 L CB -1.042 41.118 42.059 0.168 0.000 0.901 564 L HN 0.345 nan 8.230 nan 0.000 0.433 565 A N -0.292 122.531 122.820 0.005 0.000 1.877 565 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 565 A C 2.349 179.905 177.584 -0.048 0.000 1.186 565 A CA 2.334 54.365 52.037 -0.011 0.000 0.620 565 A CB -1.020 17.985 19.000 0.009 0.000 0.822 565 A HN 0.369 nan 8.150 nan 0.000 0.443 566 T N -0.369 114.141 114.554 -0.073 0.000 2.778 566 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 566 T C 1.707 176.333 174.700 -0.123 0.000 1.050 566 T CA 1.869 63.912 62.100 -0.095 0.000 1.137 566 T CB -0.219 68.581 68.868 -0.113 0.000 0.860 566 T HN 0.537 nan 8.240 nan 0.000 0.468 567 R N -0.201 120.196 120.500 -0.171 0.000 2.432 567 R HA 0.334 4.674 4.340 -0.001 0.000 0.260 567 R C 1.358 177.602 176.300 -0.093 0.000 0.935 567 R CA 0.264 56.269 56.100 -0.160 0.000 1.080 567 R CB 0.562 30.705 30.300 -0.261 0.000 1.155 567 R HN 0.347 nan 8.270 nan 0.000 0.531 568 G N 1.671 110.429 108.800 -0.070 0.000 2.221 568 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.265 568 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.265 568 G C -0.101 174.774 174.900 -0.042 0.000 1.041 568 G CA 0.092 45.163 45.100 -0.047 0.000 0.807 568 G HN 0.169 nan 8.290 nan 0.000 0.502 569 L N 0.391 121.594 121.223 -0.034 0.000 2.344 569 L HA 0.770 5.110 4.340 -0.001 0.000 0.272 569 L C 1.092 177.953 176.870 -0.015 0.000 1.035 569 L CA -0.421 54.408 54.840 -0.018 0.000 0.807 569 L CB 1.877 43.950 42.059 0.024 0.000 1.237 569 L HN 0.366 nan 8.230 nan 0.000 0.442 570 T N -3.514 111.006 114.554 -0.057 0.000 2.948 570 T HA 0.194 4.544 4.350 -0.001 0.000 0.285 570 T C 1.125 175.793 174.700 -0.053 0.000 1.019 570 T CA -0.798 61.247 62.100 -0.091 0.000 1.013 570 T CB 1.223 69.939 68.868 -0.254 0.000 1.117 570 T HN 0.798 nan 8.240 nan 0.000 0.533 571 W N 0.656 121.961 121.300 0.008 0.000 2.350 571 W HA -0.064 4.596 4.660 -0.001 0.000 0.289 571 W C 1.230 177.759 176.519 0.016 0.000 1.215 571 W CA 0.689 58.066 57.345 0.053 0.000 1.236 571 W CB -0.783 28.726 29.460 0.082 0.000 1.130 571 W HN 0.508 nan 8.180 nan 0.000 0.541 572 K N 1.485 121.396 120.400 -0.815 0.000 2.002 572 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 572 K C 1.653 178.075 176.600 -0.297 0.000 1.048 572 K CA 2.028 57.847 56.287 -0.779 0.000 0.930 572 K CB -0.802 31.156 32.500 -0.903 0.000 0.714 572 K HN 0.394 nan 8.250 nan 0.000 0.438 573 N N 0.694 119.261 118.700 -0.222 0.000 2.104 573 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 573 N C 1.914 177.388 175.510 -0.061 0.000 1.024 573 N CA 1.415 54.400 53.050 -0.109 0.000 0.853 573 N CB -0.132 38.314 38.487 -0.069 0.000 1.008 573 N HN 0.160 nan 8.380 nan 0.000 0.424 574 M N 0.523 120.069 119.600 -0.091 0.000 2.117 574 M HA -0.123 4.357 4.480 -0.001 0.000 0.262 574 M C 2.019 178.266 176.300 -0.088 0.000 1.065 574 M CA 1.355 56.498 55.300 -0.261 0.000 1.114 574 M CB 0.007 32.356 32.600 -0.417 0.000 1.361 574 M HN 0.196 nan 8.290 nan 0.000 0.408 575 L N 0.121 121.393 121.223 0.082 0.000 2.017 575 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 575 L C 2.123 179.003 176.870 0.016 0.000 1.073 575 L CA 2.180 57.102 54.840 0.137 0.000 0.745 575 L CB -1.107 41.087 42.059 0.224 0.000 0.894 575 L HN 0.307 nan 8.230 nan 0.000 0.432 576 T N -0.630 113.908 114.554 -0.028 0.000 2.684 576 T HA -0.268 4.081 4.350 -0.001 0.000 0.267 576 T C 1.760 176.453 174.700 -0.012 0.000 1.036 576 T CA 1.833 63.907 62.100 -0.043 0.000 1.148 576 T CB -0.234 68.599 68.868 -0.058 0.000 0.863 576 T HN 0.506 nan 8.240 nan 0.000 0.436 577 E N 0.495 120.712 120.200 0.029 0.000 2.077 577 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 577 E C 2.337 178.960 176.600 0.039 0.000 0.989 577 E CA 1.206 57.645 56.400 0.066 0.000 0.800 577 E CB -0.035 29.787 29.700 0.202 0.000 0.746 577 E HN 0.358 nan 8.360 nan 0.000 0.452 578 S N 0.593 116.364 115.700 0.119 0.000 2.383 578 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 578 S C 1.912 176.537 174.600 0.042 0.000 1.026 578 S CA 0.723 59.020 58.200 0.162 0.000 0.981 578 S CB -0.143 63.278 63.200 0.369 0.000 0.818 578 S HN 0.279 nan 8.310 nan 0.000 0.472 579 L N 0.989 122.220 121.223 0.014 0.000 2.201 579 L HA -0.047 4.293 4.340 -0.001 0.000 0.212 579 L C 2.246 179.096 176.870 -0.032 0.000 1.105 579 L CA 0.587 55.420 54.840 -0.011 0.000 0.775 579 L CB -0.569 41.450 42.059 -0.067 0.000 0.913 579 L HN 0.200 nan 8.230 nan 0.000 0.440 580 V N 0.148 120.025 119.914 -0.063 0.000 2.295 580 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 580 V C 2.747 178.766 176.094 -0.125 0.000 1.049 580 V CA 1.897 64.150 62.300 -0.077 0.000 1.024 580 V CB -0.769 31.009 31.823 -0.075 0.000 0.648 580 V HN 0.487 nan 8.190 nan 0.000 0.447 581 A N -0.333 122.332 122.820 -0.259 0.000 1.933 581 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 581 A C 2.147 179.623 177.584 -0.180 0.000 1.175 581 A CA 1.984 53.773 52.037 -0.412 0.000 0.628 581 A CB -0.552 17.725 19.000 -1.204 0.000 0.814 581 A HN 0.459 nan 8.150 nan 0.000 0.444 582 L N -0.295 120.899 121.223 -0.050 0.000 2.046 582 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 582 L C 2.415 179.328 176.870 0.071 0.000 1.077 582 L CA 2.526 57.432 54.840 0.109 0.000 0.747 582 L CB -0.649 41.508 42.059 0.163 0.000 0.896 582 L HN 0.550 nan 8.230 nan 0.000 0.432 583 Q N -0.652 119.166 119.800 0.030 0.000 2.224 583 Q HA -0.167 4.173 4.340 -0.001 0.000 0.203 583 Q C 2.062 178.075 176.000 0.022 0.000 0.970 583 Q CA 1.176 56.996 55.803 0.029 0.000 0.865 583 Q CB 0.074 28.819 28.738 0.012 0.000 0.922 583 Q HN 0.554 nan 8.270 nan 0.000 0.445 584 R N -1.307 119.194 120.500 0.002 0.000 2.275 584 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 584 R C 1.124 177.440 176.300 0.026 0.000 0.989 584 R CA 0.657 56.759 56.100 0.003 0.000 1.016 584 R CB 0.345 30.631 30.300 -0.023 0.000 0.918 584 R HN 0.384 nan 8.270 nan 0.000 0.473 585 G N 0.505 109.335 108.800 0.050 0.000 2.136 585 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 585 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 585 G C 0.723 175.681 174.900 0.097 0.000 0.989 585 G CA 0.276 45.424 45.100 0.081 0.000 0.682 585 G HN 0.194 nan 8.290 nan 0.000 0.522 586 V N -0.255 119.709 119.914 0.082 0.000 2.407 586 V HA 0.278 4.397 4.120 -0.001 0.000 0.245 586 V C 1.387 177.694 176.094 0.354 0.000 1.041 586 V CA 1.266 63.639 62.300 0.122 0.000 1.040 586 V CB -0.370 31.450 31.823 -0.006 0.000 0.671 586 V HN 0.276 nan 8.190 nan 0.000 0.455 587 F N 0.112 120.097 119.950 0.057 0.000 2.399 587 F HA 0.686 5.212 4.527 -0.001 0.000 0.328 587 F C 0.037 175.884 175.800 0.078 0.000 1.084 587 F CA -1.822 56.221 58.000 0.071 0.000 1.053 587 F CB 0.874 39.925 39.000 0.084 0.000 1.209 587 F HN -0.124 nan 8.300 nan 0.000 0.502 588 L N 2.860 124.221 121.223 0.230 0.000 2.333 588 L HA 0.672 5.012 4.340 -0.001 0.000 0.263 588 L C -1.049 175.901 176.870 0.134 0.000 1.014 588 L CA -0.878 54.059 54.840 0.161 0.000 0.820 588 L CB 2.560 44.684 42.059 0.107 0.000 1.352 588 L HN 0.342 nan 8.230 nan 0.000 0.421 589 L N 0.019 121.329 121.223 0.144 0.000 2.370 589 L HA 0.426 4.765 4.340 -0.001 0.000 0.266 589 L C 0.856 177.800 176.870 0.124 0.000 1.002 589 L CA -0.348 54.567 54.840 0.126 0.000 0.818 589 L CB 2.377 44.523 42.059 0.145 0.000 1.325 589 L HN 0.641 nan 8.230 nan 0.000 0.418 590 S N -0.427 115.322 115.700 0.082 0.000 2.356 590 S HA -0.100 4.370 4.470 -0.001 0.000 0.223 590 S C 0.302 174.988 174.600 0.143 0.000 1.032 590 S CA 1.015 59.265 58.200 0.083 0.000 1.005 590 S CB -0.090 63.131 63.200 0.035 0.000 0.867 590 S HN 0.636 nan 8.310 nan 0.000 0.449 591 D N 1.945 122.401 120.400 0.093 0.000 2.545 591 D HA 0.084 4.724 4.640 -0.001 0.000 0.227 591 D C 0.732 177.069 176.300 0.063 0.000 1.150 591 D CA -0.116 53.923 54.000 0.064 0.000 1.046 591 D CB -0.212 40.577 40.800 -0.018 0.000 1.098 591 D HN 0.646 nan 8.370 nan 0.000 0.502 592 Y N -0.088 120.225 120.300 0.021 0.000 2.569 592 Y HA -0.061 4.489 4.550 -0.001 0.000 0.293 592 Y C 1.435 177.361 175.900 0.043 0.000 1.144 592 Y CA 0.640 58.761 58.100 0.036 0.000 1.321 592 Y CB -0.065 38.413 38.460 0.029 0.000 0.982 592 Y HN -0.020 nan 8.280 nan 0.000 0.558 593 R N 0.509 120.733 120.500 -0.460 0.000 2.362 593 R HA 0.252 4.592 4.340 -0.001 0.000 0.227 593 R C -0.209 176.012 176.300 -0.133 0.000 0.905 593 R CA -0.111 55.780 56.100 -0.349 0.000 1.067 593 R CB 0.578 30.570 30.300 -0.513 0.000 1.078 593 R HN 0.118 nan 8.270 nan 0.000 0.516 594 V N 2.582 122.453 119.914 -0.071 0.000 2.585 594 V HA 0.008 4.128 4.120 -0.001 0.000 0.296 594 V C 0.881 177.034 176.094 0.098 0.000 1.035 594 V CA 0.436 62.739 62.300 0.004 0.000 1.084 594 V CB 1.056 32.873 31.823 -0.011 0.000 0.953 594 V HN 0.356 nan 8.190 nan 0.000 0.483 595 T N 1.548 116.177 114.554 0.125 0.000 2.910 595 T HA 0.537 4.887 4.350 -0.001 0.000 0.287 595 T C 1.282 176.129 174.700 0.245 0.000 1.050 595 T CA -0.034 62.161 62.100 0.158 0.000 1.011 595 T CB 1.666 70.587 68.868 0.088 0.000 1.195 595 T HN 0.662 nan 8.240 nan 0.000 0.540 596 G N -0.136 108.762 108.800 0.163 0.000 2.479 596 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.220 596 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.220 596 G C 0.863 175.847 174.900 0.139 0.000 1.115 596 G CA 0.609 45.776 45.100 0.112 0.000 0.757 596 G HN 0.792 nan 8.290 nan 0.000 0.560 597 D N -0.045 120.423 120.400 0.113 0.000 2.354 597 D HA 0.042 4.682 4.640 -0.001 0.000 0.209 597 D C 0.977 177.331 176.300 0.090 0.000 1.015 597 D CA 0.267 54.318 54.000 0.086 0.000 0.867 597 D CB -0.054 40.778 40.800 0.053 0.000 0.933 597 D HN 0.064 nan 8.370 nan 0.000 0.520 598 T N 1.392 116.010 114.554 0.107 0.000 2.871 598 T HA 0.065 4.414 4.350 -0.001 0.000 0.296 598 T C 0.560 175.297 174.700 0.062 0.000 0.998 598 T CA -0.048 62.090 62.100 0.064 0.000 1.162 598 T CB 1.349 70.240 68.868 0.038 0.000 0.947 598 T HN -0.220 nan 8.240 nan 0.000 0.536 599 V N 6.492 126.425 119.914 0.032 0.000 2.405 599 V HA 0.300 4.420 4.120 -0.001 0.000 0.264 599 V C 0.106 176.191 176.094 -0.016 0.000 1.048 599 V CA -0.328 61.986 62.300 0.025 0.000 0.966 599 V CB -0.677 31.162 31.823 0.026 0.000 1.015 599 V HN 0.622 nan 8.190 nan 0.000 0.477 600 L N 4.834 126.028 121.223 -0.047 0.000 2.322 600 L HA 0.908 5.247 4.340 -0.001 0.000 0.252 600 L C 0.050 176.802 176.870 -0.197 0.000 1.055 600 L CA -0.895 53.869 54.840 -0.126 0.000 0.849 600 L CB 0.893 42.832 42.059 -0.201 0.000 1.446 600 L HN 0.594 nan 8.230 nan 0.000 0.416 601 C N -1.573 117.540 119.300 -0.311 0.000 2.345 601 C HA 0.507 4.967 4.460 -0.001 0.000 0.369 601 C C 1.799 176.605 174.990 -0.307 0.000 1.273 601 C CA -0.299 58.396 59.018 -0.537 0.000 2.310 601 C CB 0.285 27.382 27.740 -1.072 0.000 2.219 601 C HN 0.878 nan 8.230 nan 0.000 0.587 602 Y N 0.795 120.872 120.300 -0.372 0.000 2.081 602 Y HA -0.180 4.370 4.550 -0.001 0.000 0.280 602 Y C 2.335 178.155 175.900 -0.133 0.000 1.163 602 Y CA 2.381 60.368 58.100 -0.190 0.000 1.135 602 Y CB -0.958 37.409 38.460 -0.155 0.000 0.970 602 Y HN 0.790 nan 8.280 nan 0.000 0.498 603 C N -0.616 118.520 119.300 -0.273 0.000 2.446 603 C HA -0.186 4.274 4.460 -0.001 0.000 0.277 603 C C 3.026 177.858 174.990 -0.264 0.000 1.275 603 C CA 1.103 59.941 59.018 -0.299 0.000 1.727 603 C CB -1.675 26.048 27.740 -0.029 0.000 2.010 603 C HN 0.811 nan 8.230 nan 0.000 0.486 604 C N 0.735 119.906 119.300 -0.214 0.000 2.446 604 C HA 0.012 4.471 4.460 -0.001 0.000 0.277 604 C C 2.948 177.747 174.990 -0.317 0.000 1.275 604 C CA 1.301 60.191 59.018 -0.214 0.000 1.727 604 C CB -1.823 25.806 27.740 -0.185 0.000 2.010 604 C HN 0.780 nan 8.230 nan 0.000 0.486 605 G N 0.351 108.924 108.800 -0.378 0.000 2.418 605 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 605 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 605 G C 1.517 176.303 174.900 -0.191 0.000 1.158 605 G CA 0.920 45.745 45.100 -0.458 0.000 0.771 605 G HN 0.447 nan 8.290 nan 0.000 0.545 606 L N 0.654 121.714 121.223 -0.271 0.000 2.046 606 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 606 L C 2.732 179.594 176.870 -0.014 0.000 1.077 606 L CA 2.154 56.887 54.840 -0.179 0.000 0.747 606 L CB -0.606 41.168 42.059 -0.476 0.000 0.896 606 L HN 0.259 nan 8.230 nan 0.000 0.432 607 R N -1.251 119.191 120.500 -0.096 0.000 2.083 607 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 607 R C 2.229 178.532 176.300 0.005 0.000 1.137 607 R CA 1.791 57.862 56.100 -0.048 0.000 0.951 607 R CB -0.242 30.012 30.300 -0.077 0.000 0.851 607 R HN 0.402 nan 8.270 nan 0.000 0.434 608 S N 0.008 115.705 115.700 -0.004 0.000 2.406 608 S HA -0.087 4.382 4.470 -0.001 0.000 0.228 608 S C 1.303 176.081 174.600 0.297 0.000 1.020 608 S CA 0.804 59.061 58.200 0.096 0.000 0.965 608 S CB -0.278 62.911 63.200 -0.018 0.000 0.798 608 S HN 0.389 nan 8.310 nan 0.000 0.488 609 F N 2.930 123.018 119.950 0.230 0.000 2.171 609 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 609 F C 2.139 178.009 175.800 0.117 0.000 1.090 609 F CA 1.325 59.464 58.000 0.232 0.000 1.293 609 F CB -0.210 38.892 39.000 0.169 0.000 1.013 609 F HN 0.016 nan 8.300 nan 0.000 0.486 610 R N 0.312 120.804 120.500 -0.013 0.000 2.081 610 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 610 R C 2.197 178.447 176.300 -0.084 0.000 1.131 610 R CA 1.896 57.927 56.100 -0.115 0.000 0.960 610 R CB -0.540 29.753 30.300 -0.013 0.000 0.856 610 R HN 0.438 nan 8.270 nan 0.000 0.436 611 E N 0.627 120.814 120.200 -0.022 0.000 2.047 611 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 611 E C 2.140 178.728 176.600 -0.020 0.000 0.987 611 E CA 0.956 57.348 56.400 -0.013 0.000 0.799 611 E CB -0.079 29.624 29.700 0.005 0.000 0.752 611 E HN 0.275 nan 8.360 nan 0.000 0.449 612 L N 0.687 121.920 121.223 0.016 0.000 2.042 612 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 612 L C 2.593 179.435 176.870 -0.048 0.000 1.076 612 L CA 1.270 56.138 54.840 0.045 0.000 0.749 612 L CB -0.634 41.546 42.059 0.201 0.000 0.893 612 L HN 0.169 nan 8.230 nan 0.000 0.432 613 T N -1.455 112.984 114.554 -0.192 0.000 2.788 613 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 613 T C 1.682 176.334 174.700 -0.079 0.000 1.044 613 T CA 1.270 63.231 62.100 -0.231 0.000 1.139 613 T CB -0.348 68.183 68.868 -0.561 0.000 0.867 613 T HN 0.304 nan 8.240 nan 0.000 0.454 614 Y N 1.868 122.065 120.300 -0.172 0.000 2.181 614 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 614 Y C 2.558 178.351 175.900 -0.180 0.000 1.146 614 Y CA 1.477 59.496 58.100 -0.136 0.000 1.164 614 Y CB -0.264 38.123 38.460 -0.121 0.000 0.982 614 Y HN 0.231 nan 8.280 nan 0.000 0.515 615 Q N -1.552 118.156 119.800 -0.154 0.000 2.119 615 Q HA -0.239 4.100 4.340 -0.001 0.000 0.201 615 Q C 1.989 177.732 176.000 -0.428 0.000 0.972 615 Q CA 1.759 57.258 55.803 -0.507 0.000 0.847 615 Q CB -0.485 27.532 28.738 -1.202 0.000 0.903 615 Q HN 0.670 nan 8.270 nan 0.000 0.433 616 Y N 1.453 121.579 120.300 -0.290 0.000 2.128 616 Y HA -0.322 4.227 4.550 -0.001 0.000 0.284 616 Y C 2.501 178.334 175.900 -0.112 0.000 1.154 616 Y CA 2.045 60.170 58.100 0.042 0.000 1.149 616 Y CB 0.003 38.519 38.460 0.092 0.000 0.976 616 Y HN -0.057 nan 8.280 nan 0.000 0.505 617 R N 0.794 121.277 120.500 -0.029 0.000 2.081 617 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 617 R C 2.250 178.363 176.300 -0.312 0.000 1.131 617 R CA 2.136 58.114 56.100 -0.204 0.000 0.960 617 R CB -0.862 29.290 30.300 -0.247 0.000 0.856 617 R HN 0.528 nan 8.270 nan 0.000 0.436 618 Q N -0.310 119.275 119.800 -0.358 0.000 2.181 618 Q HA -0.093 4.247 4.340 -0.001 0.000 0.205 618 Q C 0.863 176.749 176.000 -0.190 0.000 0.980 618 Q CA 1.514 57.140 55.803 -0.295 0.000 0.862 618 Q CB -0.021 28.565 28.738 -0.254 0.000 0.905 618 Q HN 0.458 nan 8.270 nan 0.000 0.429 619 N N -0.065 118.525 118.700 -0.183 0.000 2.336 619 N HA 0.097 4.837 4.740 -0.001 0.000 0.189 619 N C -0.230 175.161 175.510 -0.197 0.000 1.113 619 N CA 0.179 53.148 53.050 -0.134 0.000 0.858 619 N CB 0.463 38.927 38.487 -0.039 0.000 0.970 619 N HN 0.217 nan 8.380 nan 0.000 0.471 620 I N 2.913 123.316 120.570 -0.280 0.000 2.452 620 I HA 0.109 4.279 4.170 -0.001 0.000 0.287 620 I C -1.968 174.053 176.117 -0.160 0.000 1.079 620 I CA -1.469 59.657 61.300 -0.290 0.000 1.387 620 I CB 0.424 38.128 38.000 -0.494 0.000 1.404 620 I HN -0.278 nan 8.210 nan 0.000 0.522 621 P HA 0.040 nan 4.420 nan 0.000 0.268 621 P C 0.448 177.727 177.300 -0.034 0.000 1.205 621 P CA -0.129 62.943 63.100 -0.047 0.000 0.771 621 P CB 0.924 32.614 31.700 -0.017 0.000 0.858 622 A N 2.663 125.465 122.820 -0.030 0.000 1.978 622 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 622 A C 2.060 179.645 177.584 0.001 0.000 1.170 622 A CA 2.180 54.206 52.037 -0.019 0.000 0.636 622 A CB -1.545 17.445 19.000 -0.017 0.000 0.810 622 A HN 0.618 nan 8.150 nan 0.000 0.448 623 S N -0.563 115.141 115.700 0.006 0.000 2.474 623 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 623 S C 1.127 175.748 174.600 0.035 0.000 0.997 623 S CA 1.102 59.311 58.200 0.016 0.000 0.949 623 S CB -0.131 63.076 63.200 0.011 0.000 0.766 623 S HN 0.551 nan 8.310 nan 0.000 0.517 624 E N 0.656 120.889 120.200 0.056 0.000 2.479 624 E HA 0.353 4.703 4.350 -0.001 0.000 0.193 624 E C -0.000 176.692 176.600 0.154 0.000 1.049 624 E CA 0.034 56.503 56.400 0.115 0.000 0.870 624 E CB 0.176 29.991 29.700 0.193 0.000 0.944 624 E HN 0.579 nan 8.360 nan 0.000 0.492 625 L N 1.112 122.388 121.223 0.088 0.000 2.333 625 L HA 0.409 4.749 4.340 -0.001 0.000 0.269 625 L C -2.285 174.614 176.870 0.048 0.000 1.010 625 L CA -2.368 52.520 54.840 0.081 0.000 0.818 625 L CB 1.250 43.330 42.059 0.035 0.000 1.306 625 L HN -0.259 nan 8.230 nan 0.000 0.430 626 P HA -0.071 nan 4.420 nan 0.000 0.266 626 P C 0.626 177.939 177.300 0.022 0.000 1.193 626 P CA -0.061 63.056 63.100 0.027 0.000 0.770 626 P CB 0.781 32.494 31.700 0.022 0.000 0.836 627 V N 2.628 122.553 119.914 0.017 0.000 2.626 627 V HA -0.224 3.896 4.120 -0.001 0.000 0.252 627 V C 1.932 178.035 176.094 0.014 0.000 1.067 627 V CA 2.457 64.764 62.300 0.012 0.000 1.081 627 V CB -1.220 30.608 31.823 0.008 0.000 0.686 627 V HN 0.667 nan 8.190 nan 0.000 0.468 628 A N -0.729 122.104 122.820 0.022 0.000 2.019 628 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 628 A C 2.285 179.899 177.584 0.050 0.000 1.164 628 A CA 1.964 54.021 52.037 0.032 0.000 0.644 628 A CB -0.473 18.554 19.000 0.045 0.000 0.805 628 A HN 0.443 nan 8.150 nan 0.000 0.449 629 V N 0.182 120.124 119.914 0.047 0.000 2.302 629 V HA -0.170 3.949 4.120 -0.001 0.000 0.243 629 V C 2.911 179.026 176.094 0.036 0.000 1.036 629 V CA 2.303 64.639 62.300 0.059 0.000 1.020 629 V CB -1.081 30.762 31.823 0.034 0.000 0.657 629 V HN 0.796 nan 8.190 nan 0.000 0.453 630 T N -3.481 111.082 114.554 0.016 0.000 3.085 630 T HA -0.064 4.286 4.350 -0.001 0.000 0.263 630 T C 1.823 176.520 174.700 -0.004 0.000 1.127 630 T CA 1.290 63.392 62.100 0.003 0.000 1.103 630 T CB -0.075 68.792 68.868 -0.001 0.000 0.921 630 T HN 0.285 nan 8.240 nan 0.000 0.510 631 S N 0.817 116.514 115.700 -0.005 0.000 2.461 631 S HA 0.179 4.648 4.470 -0.001 0.000 0.228 631 S C 0.943 175.520 174.600 -0.039 0.000 1.005 631 S CA -0.039 58.149 58.200 -0.019 0.000 0.942 631 S CB -0.141 63.048 63.200 -0.019 0.000 0.776 631 S HN 0.541 nan 8.310 nan 0.000 0.514 632 R N 2.083 122.558 120.500 -0.041 0.000 2.491 632 R HA 0.233 4.572 4.340 -0.001 0.000 0.283 632 R C -2.625 173.640 176.300 -0.058 0.000 1.072 632 R CA -1.252 54.797 56.100 -0.085 0.000 1.048 632 R CB -0.025 30.227 30.300 -0.080 0.000 0.983 632 R HN 0.130 nan 8.270 nan 0.000 0.450 633 P HA 0.078 nan 4.420 nan 0.000 0.277 633 P C -0.959 176.398 177.300 0.094 0.000 1.240 633 P CA -0.440 62.670 63.100 0.017 0.000 0.798 633 P CB 0.577 32.304 31.700 0.044 0.000 0.979 634 D N 0.146 120.584 120.400 0.063 0.000 2.424 634 D HA 0.012 4.652 4.640 -0.001 0.000 0.244 634 D C 0.071 176.387 176.300 0.026 0.000 1.134 634 D CA -0.007 54.004 54.000 0.018 0.000 0.881 634 D CB 0.095 40.879 40.800 -0.028 0.000 1.191 634 D HN 0.306 nan 8.370 nan 0.000 0.445 635 C N 4.332 123.546 119.300 -0.144 0.000 2.632 635 C HA 0.065 4.525 4.460 -0.001 0.000 0.415 635 C C 1.907 176.766 174.990 -0.218 0.000 1.332 635 C CA -0.562 58.255 59.018 -0.335 0.000 1.874 635 C CB -1.019 26.430 27.740 -0.486 0.000 2.596 635 C HN 0.707 nan 8.230 nan 0.000 0.590 636 Y N 3.240 123.260 120.300 -0.467 0.000 2.193 636 Y HA -0.148 4.401 4.550 -0.001 0.000 0.285 636 Y C 1.455 177.008 175.900 -0.578 0.000 1.166 636 Y CA 2.390 60.118 58.100 -0.620 0.000 1.181 636 Y CB -0.113 37.760 38.460 -0.978 0.000 0.976 636 Y HN 0.907 nan 8.280 nan 0.000 0.520 637 W N 0.225 121.574 121.300 0.081 0.000 3.290 637 W HA 0.373 5.032 4.660 -0.001 0.000 0.287 637 W C 1.517 178.056 176.519 0.034 0.000 1.288 637 W CA 0.496 57.880 57.345 0.065 0.000 1.725 637 W CB -0.498 29.025 29.460 0.106 0.000 1.103 637 W HN 0.329 nan 8.180 nan 0.000 0.670 638 G N 2.227 111.124 108.800 0.161 0.000 2.601 638 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.261 638 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.261 638 G C 1.072 176.127 174.900 0.257 0.000 1.289 638 G CA 0.675 45.858 45.100 0.137 0.000 0.920 638 G HN 0.395 nan 8.290 nan 0.000 0.571 639 R N 0.002 120.612 120.500 0.183 0.000 2.152 639 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 639 R C 1.441 177.803 176.300 0.104 0.000 1.117 639 R CA 1.829 58.032 56.100 0.171 0.000 0.981 639 R CB -0.348 29.955 30.300 0.004 0.000 0.870 639 R HN 0.406 nan 8.270 nan 0.000 0.451 640 N N 0.816 119.568 118.700 0.086 0.000 2.322 640 N HA -0.002 4.737 4.740 -0.001 0.000 0.194 640 N C 0.063 175.617 175.510 0.074 0.000 1.126 640 N CA 0.100 53.179 53.050 0.049 0.000 0.845 640 N CB -0.017 38.482 38.487 0.020 0.000 0.976 640 N HN 0.206 nan 8.380 nan 0.000 0.475 641 C N 2.150 121.551 119.300 0.169 0.000 2.563 641 C HA 0.029 4.489 4.460 -0.001 0.000 0.411 641 C C 1.802 176.793 174.990 0.002 0.000 1.386 641 C CA -0.210 58.905 59.018 0.162 0.000 1.703 641 C CB 0.063 28.052 27.740 0.414 0.000 2.596 641 C HN 0.348 nan 8.230 nan 0.000 0.605 642 R N 3.061 123.505 120.500 -0.094 0.000 2.276 642 R HA 0.031 4.370 4.340 -0.001 0.000 0.196 642 R C 1.833 178.058 176.300 -0.126 0.000 0.961 642 R CA 0.960 56.989 56.100 -0.117 0.000 1.024 642 R CB -0.779 29.425 30.300 -0.161 0.000 0.940 642 R HN 0.837 nan 8.270 nan 0.000 0.480 643 T N 1.582 116.038 114.554 -0.164 0.000 3.081 643 T HA -0.047 4.303 4.350 -0.001 0.000 0.255 643 T C 1.641 176.305 174.700 -0.061 0.000 1.113 643 T CA 0.367 62.335 62.100 -0.219 0.000 1.082 643 T CB 0.155 68.673 68.868 -0.583 0.000 0.939 643 T HN 0.421 nan 8.240 nan 0.000 0.506 644 Q N 1.713 121.492 119.800 -0.036 0.000 2.488 644 Q HA -0.005 4.335 4.340 -0.001 0.000 0.211 644 Q C 1.976 177.961 176.000 -0.025 0.000 0.967 644 Q CA 0.846 56.599 55.803 -0.084 0.000 0.926 644 Q CB -0.830 27.550 28.738 -0.597 0.000 0.992 644 Q HN 0.546 nan 8.270 nan 0.000 0.506 645 V N -1.857 118.048 119.914 -0.014 0.000 3.380 645 V HA 0.071 4.190 4.120 -0.001 0.000 0.268 645 V C 0.478 176.595 176.094 0.038 0.000 1.168 645 V CA 0.347 62.653 62.300 0.010 0.000 1.156 645 V CB -0.621 31.201 31.823 -0.002 0.000 0.785 645 V HN 0.114 nan 8.190 nan 0.000 0.487 646 K N 0.725 121.160 120.400 0.058 0.000 2.211 646 K HA 0.669 4.989 4.320 -0.001 0.000 0.275 646 K C 1.314 177.990 176.600 0.126 0.000 1.024 646 K CA 0.251 56.591 56.287 0.089 0.000 0.887 646 K CB 1.762 34.318 32.500 0.093 0.000 1.084 646 K HN 0.190 nan 8.250 nan 0.000 0.463 647 A N 2.429 125.314 122.820 0.109 0.000 1.884 647 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 647 A C 2.040 179.670 177.584 0.077 0.000 1.197 647 A CA 2.140 54.233 52.037 0.094 0.000 0.637 647 A CB -0.826 18.230 19.000 0.094 0.000 0.827 647 A HN 0.958 nan 8.150 nan 0.000 0.450 648 H N -1.966 117.132 119.070 0.046 0.000 2.353 648 H HA -0.200 4.355 4.556 -0.001 0.000 0.300 648 H C 2.020 177.389 175.328 0.068 0.000 1.090 648 H CA 2.316 58.384 56.048 0.033 0.000 1.327 648 H CB -0.283 29.514 29.762 0.057 0.000 1.383 648 H HN 0.726 nan 8.280 nan 0.000 0.508 649 H N -0.381 118.784 119.070 0.158 0.000 2.389 649 H HA 0.033 4.588 4.556 -0.001 0.000 0.299 649 H C 2.172 177.633 175.328 0.220 0.000 1.081 649 H CA 1.560 57.753 56.048 0.243 0.000 1.345 649 H CB -0.343 29.588 29.762 0.281 0.000 1.393 649 H HN 0.454 nan 8.280 nan 0.000 0.520 650 A N 0.529 123.419 122.820 0.117 0.000 1.933 650 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 650 A C 2.508 179.928 177.584 -0.274 0.000 1.175 650 A CA 1.642 53.702 52.037 0.038 0.000 0.628 650 A CB -0.760 18.271 19.000 0.051 0.000 0.814 650 A HN 0.619 nan 8.150 nan 0.000 0.444 651 M N -0.906 118.342 119.600 -0.587 0.000 2.200 651 M HA -0.103 4.376 4.480 -0.001 0.000 0.265 651 M C 2.128 178.060 176.300 -0.614 0.000 1.066 651 M CA 2.108 56.772 55.300 -1.060 0.000 1.127 651 M CB -0.128 32.001 32.600 -0.784 0.000 1.379 651 M HN 0.425 nan 8.290 nan 0.000 0.420 652 K N -0.357 119.729 120.400 -0.522 0.000 2.062 652 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 652 K C -0.460 175.729 176.600 -0.684 0.000 1.051 652 K CA 0.770 56.682 56.287 -0.626 0.000 0.941 652 K CB 0.181 32.234 32.500 -0.745 0.000 0.719 652 K HN 0.204 nan 8.250 nan 0.000 0.440 653 F N 0.823 120.589 119.950 -0.306 0.000 2.522 653 F HA 0.233 4.759 4.527 -0.001 0.000 0.324 653 F C 0.008 175.662 175.800 -0.242 0.000 1.077 653 F CA -1.416 56.397 58.000 -0.312 0.000 0.944 653 F CB 1.072 39.771 39.000 -0.501 0.000 1.175 653 F HN -0.064 nan 8.300 nan 0.000 0.468 654 N N 0.931 119.624 118.700 -0.010 0.000 2.497 654 N HA 0.077 4.816 4.740 -0.001 0.000 0.268 654 N C -0.333 175.103 175.510 -0.124 0.000 1.171 654 N CA 0.230 53.283 53.050 0.006 0.000 0.948 654 N CB 0.348 38.842 38.487 0.012 0.000 1.069 654 N HN 0.564 nan 8.380 nan 0.000 0.460 655 H N 2.544 121.693 119.070 0.132 0.000 2.674 655 H HA 0.333 4.888 4.556 -0.001 0.000 0.274 655 H C -0.314 175.115 175.328 0.167 0.000 1.121 655 H CA -0.276 55.863 56.048 0.151 0.000 1.132 655 H CB 0.406 30.272 29.762 0.173 0.000 1.606 655 H HN 0.465 nan 8.280 nan 0.000 0.558 656 I N 2.869 123.541 120.570 0.170 0.000 2.191 656 I HA 0.130 4.300 4.170 -0.001 0.000 0.289 656 I C 0.268 176.441 176.117 0.094 0.000 1.141 656 I CA -0.174 61.178 61.300 0.086 0.000 1.430 656 I CB -1.694 36.239 38.000 -0.111 0.000 1.497 656 I HN 0.342 nan 8.210 nan 0.000 0.636 657 C N 1.984 121.393 119.300 0.181 0.000 3.259 657 C HA 0.602 5.062 4.460 -0.001 0.000 0.344 657 C C -0.372 174.678 174.990 0.100 0.000 1.401 657 C CA -0.910 58.168 59.018 0.101 0.000 1.219 657 C CB 2.293 30.046 27.740 0.022 0.000 1.521 657 C HN 0.470 nan 8.230 nan 0.000 0.455 658 E N 0.496 120.715 120.200 0.032 0.000 2.250 658 E HA 0.431 4.780 4.350 -0.001 0.000 0.269 658 E C -0.434 176.130 176.600 -0.060 0.000 1.018 658 E CA -0.311 56.086 56.400 -0.004 0.000 0.873 658 E CB 1.097 30.786 29.700 -0.018 0.000 1.134 658 E HN 0.759 nan 8.360 nan 0.000 0.403 659 Q N 0.714 120.477 119.800 -0.062 0.000 2.304 659 Q HA -0.038 4.301 4.340 -0.001 0.000 0.315 659 Q C -0.786 175.050 176.000 -0.274 0.000 1.075 659 Q CA 0.736 56.461 55.803 -0.130 0.000 0.988 659 Q CB 0.212 28.920 28.738 -0.051 0.000 1.146 659 Q HN 0.274 nan 8.270 nan 0.000 0.383 660 T N 5.721 119.943 114.554 -0.554 0.000 2.814 660 T HA 0.235 4.585 4.350 -0.001 0.000 0.297 660 T C 0.513 174.865 174.700 -0.581 0.000 0.956 660 T CA -0.250 61.451 62.100 -0.665 0.000 1.123 660 T CB 0.631 68.822 68.868 -1.128 0.000 0.902 660 T HN 0.611 nan 8.240 nan 0.000 0.528 661 R N 1.638 121.930 120.500 -0.345 0.000 1.776 661 R HA 0.350 4.690 4.340 -0.001 0.000 0.146 661 R C -0.015 176.066 176.300 -0.364 0.000 2.057 661 R CA -0.186 55.704 56.100 -0.350 0.000 1.641 661 R CB 0.036 30.169 30.300 -0.278 0.000 1.256 661 R HN 0.408 nan 8.270 nan 0.000 0.478 662 F N 1.976 121.890 119.950 -0.060 0.000 2.370 662 F HA 0.269 4.796 4.527 -0.001 0.000 0.319 662 F C 1.292 177.068 175.800 -0.040 0.000 1.129 662 F CA -0.357 57.623 58.000 -0.033 0.000 1.109 662 F CB 0.165 39.153 39.000 -0.021 0.000 1.262 662 F HN 0.240 nan 8.300 nan 0.000 0.534 663 K N 0.000 120.529 120.400 0.215 0.000 2.780 663 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 663 K CA 0.000 56.350 56.287 0.105 0.000 0.838 663 K CB 0.000 32.551 32.500 0.085 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543