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 2xoz_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 0.000 177.347 177.300 0.078 0.000 1.155 424 P CA 0.000 63.136 63.100 0.061 0.000 0.800 424 P CB 0.000 31.717 31.700 0.029 0.000 0.726 425 Y N 1.664 121.953 120.300 -0.019 0.000 2.544 425 Y HA 0.433 4.982 4.550 -0.001 0.000 0.330 425 Y C -0.164 175.697 175.900 -0.065 0.000 1.136 425 Y CA 0.622 58.703 58.100 -0.032 0.000 1.417 425 Y CB 0.603 39.049 38.460 -0.023 0.000 1.229 425 Y HN 0.193 nan 8.280 nan 0.000 0.532 426 V N 6.760 126.439 119.914 -0.391 0.000 2.638 426 V HA 0.437 4.556 4.120 -0.001 0.000 0.306 426 V C -1.097 174.699 176.094 -0.498 0.000 1.052 426 V CA -0.972 61.108 62.300 -0.367 0.000 0.885 426 V CB 1.937 33.492 31.823 -0.448 0.000 0.999 426 V HN 0.462 nan 8.190 nan 0.000 0.424 427 V N 4.383 124.127 119.914 -0.283 0.000 2.444 427 V HA 0.535 4.654 4.120 -0.001 0.000 0.294 427 V C 0.015 176.048 176.094 -0.101 0.000 1.022 427 V CA -0.512 61.667 62.300 -0.201 0.000 0.850 427 V CB 1.655 33.432 31.823 -0.077 0.000 0.992 427 V HN 1.133 nan 8.190 nan 0.000 0.426 428 C N 4.252 123.541 119.300 -0.020 0.000 2.630 428 C HA 0.585 5.044 4.460 -0.001 0.000 0.346 428 C C 1.824 176.889 174.990 0.126 0.000 1.245 428 C CA -0.804 58.300 59.018 0.143 0.000 1.804 428 C CB 1.583 29.565 27.740 0.404 0.000 2.279 428 C HN 0.941 nan 8.230 nan 0.000 0.498 429 R N 0.083 120.600 120.500 0.029 0.000 2.198 429 R HA -0.216 4.123 4.340 -0.001 0.000 0.258 429 R C 1.603 177.945 176.300 0.069 0.000 1.173 429 R CA 2.357 58.380 56.100 -0.129 0.000 0.991 429 R CB -0.254 29.645 30.300 -0.669 0.000 0.879 429 R HN 0.788 nan 8.270 nan 0.000 0.460 430 Q N -1.241 118.732 119.800 0.287 0.000 2.194 430 Q HA 0.149 4.489 4.340 -0.001 0.000 0.214 430 Q C -0.258 175.861 176.000 0.198 0.000 0.838 430 Q CA -0.537 55.447 55.803 0.301 0.000 0.972 430 Q CB 1.081 30.139 28.738 0.533 0.000 1.131 430 Q HN 0.192 nan 8.270 nan 0.000 0.498 431 C N 3.418 122.809 119.300 0.150 0.000 2.652 431 C HA 0.233 4.692 4.460 -0.001 0.000 0.412 431 C C -1.717 173.245 174.990 -0.047 0.000 1.294 431 C CA -1.153 57.892 59.018 0.045 0.000 2.127 431 C CB 0.181 27.918 27.740 -0.004 0.000 2.691 431 C HN 0.322 nan 8.230 nan 0.000 0.615 432 P HA 0.067 nan 4.420 nan 0.000 0.271 432 P C 0.571 177.736 177.300 -0.225 0.000 1.218 432 P CA 0.286 63.284 63.100 -0.170 0.000 0.780 432 P CB 0.513 32.061 31.700 -0.253 0.000 0.901 433 E N 1.678 121.852 120.200 -0.044 0.000 2.130 433 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 433 E C 1.799 178.406 176.600 0.012 0.000 0.998 433 E CA 1.632 58.032 56.400 0.001 0.000 0.806 433 E CB -0.490 29.245 29.700 0.058 0.000 0.738 433 E HN 0.667 nan 8.360 nan 0.000 0.459 434 Y N -0.350 119.977 120.300 0.045 0.000 2.352 434 Y HA -0.012 4.538 4.550 -0.001 0.000 0.292 434 Y C 2.091 178.047 175.900 0.094 0.000 1.136 434 Y CA 0.730 58.864 58.100 0.056 0.000 1.227 434 Y CB -0.413 38.075 38.460 0.046 0.000 0.991 434 Y HN -0.158 nan 8.280 nan 0.000 0.545 435 R N 0.769 120.982 120.500 -0.479 0.000 2.075 435 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 435 R C 2.382 178.722 176.300 0.066 0.000 1.126 435 R CA 1.127 57.112 56.100 -0.192 0.000 0.963 435 R CB -0.503 29.556 30.300 -0.401 0.000 0.858 435 R HN 0.410 nan 8.270 nan 0.000 0.435 436 R N 0.837 121.330 120.500 -0.013 0.000 2.080 436 R HA -0.140 4.200 4.340 -0.001 0.000 0.236 436 R C 1.880 178.225 176.300 0.076 0.000 1.137 436 R CA 1.474 57.600 56.100 0.044 0.000 0.943 436 R CB 0.052 30.356 30.300 0.007 0.000 0.846 436 R HN 0.201 nan 8.270 nan 0.000 0.431 437 Q N -0.867 118.973 119.800 0.065 0.000 2.369 437 Q HA 0.004 4.344 4.340 -0.001 0.000 0.206 437 Q C 1.466 177.493 176.000 0.045 0.000 0.963 437 Q CA 1.055 56.891 55.803 0.055 0.000 0.894 437 Q CB 0.212 28.985 28.738 0.060 0.000 0.965 437 Q HN 0.345 nan 8.270 nan 0.000 0.475 438 A N 0.243 123.105 122.820 0.070 0.000 2.275 438 A HA 0.433 4.753 4.320 -0.001 0.000 0.212 438 A C 1.105 178.572 177.584 -0.196 0.000 1.201 438 A CA 0.395 52.431 52.037 -0.001 0.000 0.843 438 A CB -0.036 19.017 19.000 0.088 0.000 0.873 438 A HN 0.235 nan 8.150 nan 0.000 0.492 439 A N -0.162 122.584 122.820 -0.122 0.000 2.327 439 A HA 0.459 4.778 4.320 -0.001 0.000 0.255 439 A C 0.073 177.557 177.584 -0.165 0.000 1.099 439 A CA -0.304 51.586 52.037 -0.244 0.000 0.801 439 A CB 0.099 19.137 19.000 0.063 0.000 1.062 439 A HN 0.335 nan 8.150 nan 0.000 0.496 440 Q N 1.319 121.029 119.800 -0.150 0.000 2.297 440 Q HA 0.284 4.623 4.340 -0.001 0.000 0.267 440 Q C -1.874 174.107 176.000 -0.032 0.000 1.006 440 Q CA -1.221 54.533 55.803 -0.081 0.000 0.896 440 Q CB -0.074 28.625 28.738 -0.064 0.000 1.186 440 Q HN 0.555 nan 8.270 nan 0.000 0.392 441 P HA 0.233 nan 4.420 nan 0.000 0.272 441 P C -2.211 175.096 177.300 0.012 0.000 1.240 441 P CA -0.912 62.186 63.100 -0.004 0.000 0.791 441 P CB -0.376 31.320 31.700 -0.007 0.000 0.978 442 P HA 0.056 nan 4.420 nan 0.000 0.272 442 P C -0.135 177.202 177.300 0.060 0.000 1.240 442 P CA 0.054 63.178 63.100 0.039 0.000 0.791 442 P CB 0.381 32.095 31.700 0.022 0.000 0.978 443 H N 0.434 119.498 119.070 -0.009 0.000 2.525 443 H HA 0.257 4.812 4.556 -0.001 0.000 0.339 443 H C -1.132 174.191 175.328 -0.007 0.000 1.109 443 H CA -0.364 55.679 56.048 -0.009 0.000 1.352 443 H CB 0.623 30.380 29.762 -0.009 0.000 1.461 443 H HN 0.298 nan 8.280 nan 0.000 0.533 444 C N 7.028 125.927 119.300 -0.669 0.000 2.351 444 C HA 0.344 4.804 4.460 -0.001 0.000 0.326 444 C C -1.522 173.037 174.990 -0.718 0.000 1.272 444 C CA -0.980 57.712 59.018 -0.543 0.000 1.650 444 C CB 0.731 28.327 27.740 -0.239 0.000 2.257 444 C HN 0.802 nan 8.230 nan 0.000 0.505 474 Y N 2.268 122.611 120.300 0.071 0.000 2.788 474 Y HA 0.290 4.839 4.550 -0.001 0.000 0.341 474 Y C -0.577 175.386 175.900 0.104 0.000 1.258 474 Y CA 0.590 58.747 58.100 0.094 0.000 1.503 474 Y CB 0.498 39.042 38.460 0.140 0.000 1.325 474 Y HN -0.222 nan 8.280 nan 0.000 0.614 475 V N 5.620 125.241 119.914 -0.488 0.000 2.525 475 V HA 0.157 4.277 4.120 -0.001 0.000 0.299 475 V C -0.672 175.081 176.094 -0.570 0.000 1.034 475 V CA -1.408 60.703 62.300 -0.314 0.000 0.863 475 V CB 1.129 32.856 31.823 -0.159 0.000 0.999 475 V HN 0.972 nan 8.190 nan 0.000 0.423 476 C N 8.051 127.223 119.300 -0.214 0.000 2.523 476 C HA 0.193 4.652 4.460 -0.001 0.000 0.406 476 C C -1.116 173.809 174.990 -0.108 0.000 1.449 476 C CA -0.484 58.471 59.018 -0.104 0.000 1.588 476 C CB -0.886 26.896 27.740 0.070 0.000 2.514 476 C HN 0.679 nan 8.230 nan 0.000 0.606 477 P HA 0.333 nan 4.420 nan 0.000 0.279 477 P C 0.784 178.099 177.300 0.024 0.000 1.276 477 P CA -0.291 62.795 63.100 -0.024 0.000 0.801 477 P CB 0.526 32.212 31.700 -0.022 0.000 1.127 478 L N 0.359 121.614 121.223 0.053 0.000 2.109 478 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 478 L C 2.426 179.323 176.870 0.044 0.000 1.086 478 L CA 2.268 57.150 54.840 0.070 0.000 0.760 478 L CB -2.209 39.902 42.059 0.087 0.000 0.910 478 L HN 0.583 nan 8.230 nan 0.000 0.437 479 Q N 0.876 120.694 119.800 0.029 0.000 2.444 479 Q HA 0.170 4.510 4.340 -0.001 0.000 0.206 479 Q C 0.928 176.932 176.000 0.006 0.000 0.948 479 Q CA 0.674 56.489 55.803 0.020 0.000 0.946 479 Q CB -0.740 28.008 28.738 0.017 0.000 1.027 479 Q HN 0.635 nan 8.270 nan 0.000 0.513 480 G N 1.459 110.257 108.800 -0.004 0.000 2.572 480 G HA2 0.370 4.330 3.960 -0.001 0.000 0.261 480 G HA3 0.370 4.330 3.960 -0.001 0.000 0.261 480 G C -0.533 174.319 174.900 -0.080 0.000 1.197 480 G CA 0.166 45.242 45.100 -0.040 0.000 0.870 480 G HN 0.377 nan 8.290 nan 0.000 0.548 481 S N -0.734 114.889 115.700 -0.129 0.000 2.648 481 S HA 0.680 5.150 4.470 -0.001 0.000 0.305 481 S C -0.817 173.623 174.600 -0.266 0.000 1.094 481 S CA -0.911 57.226 58.200 -0.106 0.000 0.983 481 S CB 1.701 64.874 63.200 -0.045 0.000 1.101 481 S HN 0.671 nan 8.310 nan 0.000 0.514 482 H N -0.321 118.720 119.070 -0.049 0.000 2.573 482 H HA 0.822 5.378 4.556 -0.001 0.000 0.351 482 H C -0.038 175.246 175.328 -0.074 0.000 1.163 482 H CA -0.163 55.848 56.048 -0.062 0.000 1.205 482 H CB 1.720 31.462 29.762 -0.033 0.000 1.605 482 H HN 1.006 nan 8.280 nan 0.000 0.525 483 A N 2.129 124.954 122.820 0.009 0.000 2.380 483 A HA 0.580 4.899 4.320 -0.001 0.000 0.315 483 A C -1.021 176.553 177.584 -0.016 0.000 1.101 483 A CA -0.825 51.193 52.037 -0.031 0.000 0.771 483 A CB 0.949 19.888 19.000 -0.101 0.000 1.287 483 A HN 0.619 nan 8.150 nan 0.000 0.436 484 L N 1.493 122.707 121.223 -0.015 0.000 2.265 484 L HA 0.242 4.582 4.340 -0.001 0.000 0.288 484 L C 0.467 177.295 176.870 -0.070 0.000 1.058 484 L CA -0.550 54.294 54.840 0.007 0.000 0.809 484 L CB 0.948 43.039 42.059 0.052 0.000 1.179 484 L HN 0.836 nan 8.230 nan 0.000 0.429 485 C N 3.302 122.561 119.300 -0.069 0.000 2.523 485 C HA -0.037 4.423 4.460 -0.001 0.000 0.406 485 C C 1.958 176.767 174.990 -0.301 0.000 1.449 485 C CA -0.023 58.891 59.018 -0.174 0.000 1.588 485 C CB 0.018 27.732 27.740 -0.044 0.000 2.514 485 C HN 0.957 nan 8.230 nan 0.000 0.606 486 T N 4.165 118.360 114.554 -0.598 0.000 2.962 486 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 486 T C 1.703 176.116 174.700 -0.477 0.000 1.088 486 T CA 1.643 63.393 62.100 -0.583 0.000 1.127 486 T CB -0.163 68.094 68.868 -1.017 0.000 0.883 486 T HN 0.954 nan 8.240 nan 0.000 0.493 487 C N 1.019 120.089 119.300 -0.385 0.000 2.602 487 C HA 0.063 4.522 4.460 -0.001 0.000 0.282 487 C C 2.988 177.570 174.990 -0.681 0.000 1.313 487 C CA 0.600 59.444 59.018 -0.291 0.000 1.699 487 C CB -1.125 26.640 27.740 0.040 0.000 2.124 487 C HN 0.764 nan 8.230 nan 0.000 0.509 488 C N -1.244 117.758 119.300 -0.496 0.000 2.906 488 C HA 0.519 4.978 4.460 -0.001 0.000 0.274 488 C C 1.394 176.187 174.990 -0.328 0.000 1.257 488 C CA -0.002 58.770 59.018 -0.410 0.000 1.695 488 C CB -2.165 25.522 27.740 -0.088 0.000 1.958 488 C HN 0.668 nan 8.230 nan 0.000 0.619 489 F N -0.848 119.109 119.950 0.011 0.000 2.973 489 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 489 F C 0.545 176.362 175.800 0.028 0.000 0.737 489 F CA 0.938 58.939 58.000 0.001 0.000 1.151 489 F CB -2.542 36.455 39.000 -0.005 0.000 1.440 489 F HN 0.331 nan 8.300 nan 0.000 0.367 490 Q N 2.393 122.286 119.800 0.156 0.000 2.259 490 Q HA 0.363 4.703 4.340 -0.001 0.000 0.249 490 Q C -2.014 174.101 176.000 0.191 0.000 0.914 490 Q CA -1.840 54.067 55.803 0.173 0.000 0.904 490 Q CB 0.774 29.625 28.738 0.188 0.000 1.213 490 Q HN 0.031 nan 8.270 nan 0.000 0.428 491 P HA 0.170 nan 4.420 nan 0.000 0.275 491 P C -0.658 176.836 177.300 0.323 0.000 1.227 491 P CA -0.039 63.166 63.100 0.176 0.000 0.781 491 P CB 0.665 32.411 31.700 0.077 0.000 0.906 492 M N 1.508 121.207 119.600 0.164 0.000 2.619 492 M HA 0.653 5.132 4.480 -0.001 0.000 0.297 492 M C -2.979 173.251 176.300 -0.116 0.000 1.229 492 M CA -2.918 52.339 55.300 -0.072 0.000 0.860 492 M CB 2.487 34.717 32.600 -0.617 0.000 1.741 492 M HN -0.029 nan 8.290 nan 0.000 0.462 493 P HA 0.042 nan 4.420 nan 0.000 0.271 493 P C -1.207 175.811 177.300 -0.469 0.000 1.220 493 P CA 0.301 63.170 63.100 -0.385 0.000 0.768 493 P CB 0.468 32.022 31.700 -0.242 0.000 0.848 494 D N 3.669 123.856 120.400 -0.355 0.000 2.393 494 D HA 0.073 4.713 4.640 -0.001 0.000 0.232 494 D C 0.486 176.614 176.300 -0.288 0.000 1.192 494 D CA -0.110 53.711 54.000 -0.299 0.000 0.882 494 D CB 0.149 40.836 40.800 -0.188 0.000 1.038 494 D HN 0.239 nan 8.370 nan 0.000 0.499 495 R N 2.886 123.168 120.500 -0.363 0.000 2.586 495 R HA 0.204 4.544 4.340 -0.001 0.000 0.336 495 R C 1.555 177.731 176.300 -0.206 0.000 1.060 495 R CA -0.300 55.621 56.100 -0.299 0.000 1.079 495 R CB 0.692 30.740 30.300 -0.419 0.000 1.317 495 R HN 0.179 nan 8.270 nan 0.000 0.568 496 R N 0.255 120.647 120.500 -0.179 0.000 2.073 496 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 496 R C 2.035 178.284 176.300 -0.084 0.000 1.134 496 R CA 1.489 57.516 56.100 -0.120 0.000 0.952 496 R CB -0.467 29.771 30.300 -0.103 0.000 0.850 496 R HN -0.018 nan 8.270 nan 0.000 0.433 497 V N 1.143 121.012 119.914 -0.077 0.000 2.287 497 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 497 V C 2.300 178.366 176.094 -0.045 0.000 1.053 497 V CA 2.162 64.431 62.300 -0.052 0.000 1.027 497 V CB -0.540 31.256 31.823 -0.044 0.000 0.646 497 V HN 0.434 nan 8.190 nan 0.000 0.447 498 E N 0.353 120.520 120.200 -0.055 0.000 2.097 498 E HA -0.313 4.036 4.350 -0.001 0.000 0.196 498 E C 2.414 178.991 176.600 -0.038 0.000 1.000 498 E CA 1.779 58.154 56.400 -0.041 0.000 0.804 498 E CB -0.158 29.511 29.700 -0.051 0.000 0.740 498 E HN 0.519 nan 8.360 nan 0.000 0.454 499 R N 0.415 120.883 120.500 -0.053 0.000 2.148 499 R HA -0.119 4.221 4.340 -0.001 0.000 0.227 499 R C 1.849 178.133 176.300 -0.027 0.000 1.103 499 R CA 1.404 57.479 56.100 -0.040 0.000 0.983 499 R CB 0.039 30.308 30.300 -0.052 0.000 0.874 499 R HN 0.232 nan 8.270 nan 0.000 0.451 500 E N -0.160 120.023 120.200 -0.028 0.000 2.204 500 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 500 E C 0.933 177.526 176.600 -0.013 0.000 0.990 500 E CA 0.854 57.242 56.400 -0.020 0.000 0.821 500 E CB 0.219 29.907 29.700 -0.020 0.000 0.750 500 E HN 0.344 nan 8.360 nan 0.000 0.477 501 Q N 0.085 119.878 119.800 -0.012 0.000 2.135 501 Q HA 0.133 4.473 4.340 -0.001 0.000 0.222 501 Q C -0.638 175.360 176.000 -0.004 0.000 0.808 501 Q CA 0.157 55.957 55.803 -0.006 0.000 1.049 501 Q CB 1.147 29.883 28.738 -0.004 0.000 1.168 501 Q HN 0.003 nan 8.270 nan 0.000 0.483 502 D N 0.365 120.761 120.400 -0.006 0.000 2.381 502 D HA 0.234 4.873 4.640 -0.001 0.000 0.245 502 D C -2.273 174.025 176.300 -0.004 0.000 1.297 502 D CA -1.601 52.398 54.000 -0.002 0.000 0.931 502 D CB 1.629 42.429 40.800 0.000 0.000 1.334 502 D HN -0.208 nan 8.370 nan 0.000 0.535 503 P HA 0.033 nan 4.420 nan 0.000 0.236 503 P C 0.977 178.278 177.300 0.003 0.000 1.172 503 P CA 0.535 63.635 63.100 -0.000 0.000 0.759 503 P CB 0.299 32.000 31.700 0.002 0.000 0.843 504 R N -1.029 119.473 120.500 0.004 0.000 2.193 504 R HA 0.050 4.390 4.340 -0.001 0.000 0.213 504 R C 0.463 176.768 176.300 0.007 0.000 1.055 504 R CA 0.270 56.374 56.100 0.006 0.000 0.995 504 R CB -0.506 29.800 30.300 0.010 0.000 0.893 504 R HN 0.059 nan 8.270 nan 0.000 0.459 505 V N 2.187 122.104 119.914 0.005 0.000 2.572 505 V HA 0.143 4.262 4.120 -0.001 0.000 0.291 505 V C 0.666 176.775 176.094 0.025 0.000 1.039 505 V CA -0.718 61.589 62.300 0.012 0.000 1.055 505 V CB 0.854 32.665 31.823 -0.020 0.000 0.969 505 V HN 0.279 nan 8.190 nan 0.000 0.482 506 A N 8.038 130.896 122.820 0.063 0.000 2.483 506 A HA 0.445 4.765 4.320 -0.001 0.000 0.238 506 A C -2.116 175.503 177.584 0.059 0.000 1.070 506 A CA -0.949 51.128 52.037 0.067 0.000 0.770 506 A CB -0.395 18.651 19.000 0.077 0.000 1.008 506 A HN 0.716 nan 8.150 nan 0.000 0.497 507 P HA 0.115 nan 4.420 nan 0.000 0.266 507 P C -0.241 177.068 177.300 0.014 0.000 1.195 507 P CA 0.385 63.495 63.100 0.016 0.000 0.768 507 P CB 0.389 32.105 31.700 0.027 0.000 0.838 508 Q N 0.415 120.199 119.800 -0.026 0.000 2.093 508 Q HA 0.101 4.440 4.340 -0.001 0.000 0.217 508 Q C 0.064 176.074 176.000 0.016 0.000 0.785 508 Q CA -0.122 55.647 55.803 -0.056 0.000 1.038 508 Q CB 0.736 29.342 28.738 -0.220 0.000 1.190 508 Q HN 0.566 nan 8.270 nan 0.000 0.468 509 Q N -1.137 118.700 119.800 0.061 0.000 2.456 509 Q HA 0.450 4.789 4.340 -0.001 0.000 0.284 509 Q C -0.952 175.126 176.000 0.130 0.000 1.061 509 Q CA -0.924 54.960 55.803 0.135 0.000 0.799 509 Q CB 1.542 30.314 28.738 0.057 0.000 1.445 509 Q HN 0.090 nan 8.270 nan 0.000 0.411 510 C N 1.333 120.744 119.300 0.186 0.000 2.632 510 C HA 0.559 5.019 4.460 -0.001 0.000 0.415 510 C C 1.519 176.522 174.990 0.022 0.000 1.332 510 C CA 0.496 59.540 59.018 0.043 0.000 1.874 510 C CB -0.507 27.251 27.740 0.030 0.000 2.596 510 C HN 0.906 nan 8.230 nan 0.000 0.590 511 A N 4.587 127.397 122.820 -0.016 0.000 2.206 511 A HA 0.133 4.452 4.320 -0.001 0.000 0.211 511 A C 1.614 179.177 177.584 -0.036 0.000 1.158 511 A CA 1.219 53.244 52.037 -0.021 0.000 0.761 511 A CB -0.132 18.853 19.000 -0.025 0.000 0.801 511 A HN 0.849 nan 8.150 nan 0.000 0.473 512 V N -0.907 118.979 119.914 -0.047 0.000 2.403 512 V HA -0.156 3.964 4.120 -0.001 0.000 0.239 512 V C 2.567 178.647 176.094 -0.023 0.000 1.041 512 V CA 1.709 63.977 62.300 -0.054 0.000 1.051 512 V CB -0.327 31.442 31.823 -0.090 0.000 0.704 512 V HN 0.832 nan 8.190 nan 0.000 0.472 513 C N -0.817 118.484 119.300 0.001 0.000 2.780 513 C HA 0.421 4.881 4.460 -0.001 0.000 0.267 513 C C 1.619 176.638 174.990 0.048 0.000 1.266 513 C CA -0.315 58.721 59.018 0.031 0.000 1.709 513 C CB -0.958 26.817 27.740 0.058 0.000 1.975 513 C HN 0.562 nan 8.230 nan 0.000 0.582 514 L N -1.136 120.119 121.223 0.054 0.000 4.884 514 L HA -0.218 4.122 4.340 -0.001 0.000 0.430 514 L C -0.104 176.798 176.870 0.053 0.000 1.087 514 L CA 0.594 55.461 54.840 0.044 0.000 1.033 514 L CB -2.245 39.823 42.059 0.015 0.000 2.030 514 L HN 0.453 nan 8.230 nan 0.000 0.762 515 Q N 1.167 121.029 119.800 0.102 0.000 2.368 515 Q HA 0.415 4.754 4.340 -0.001 0.000 0.237 515 Q C -2.013 173.976 176.000 -0.018 0.000 0.987 515 Q CA -1.569 54.244 55.803 0.018 0.000 0.896 515 Q CB 0.221 28.952 28.738 -0.012 0.000 1.241 515 Q HN 0.057 nan 8.270 nan 0.000 0.485 516 P HA 0.424 nan 4.420 nan 0.000 0.292 516 P C -1.121 175.864 177.300 -0.524 0.000 1.283 516 P CA -0.279 62.693 63.100 -0.212 0.000 0.835 516 P CB 0.640 32.225 31.700 -0.192 0.000 1.017 517 F N 0.475 120.396 119.950 -0.049 0.000 2.578 517 F HA 0.226 4.753 4.527 -0.001 0.000 0.311 517 F C 1.466 177.252 175.800 -0.024 0.000 1.094 517 F CA -0.663 57.323 58.000 -0.022 0.000 0.923 517 F CB 1.374 40.379 39.000 0.008 0.000 1.230 517 F HN 0.387 nan 8.300 nan 0.000 0.450 518 C N -0.922 118.484 119.300 0.176 0.000 2.696 518 C HA 0.080 4.539 4.460 -0.001 0.000 0.264 518 C C 2.348 177.461 174.990 0.206 0.000 1.288 518 C CA 0.304 59.371 59.018 0.083 0.000 1.717 518 C CB -1.784 26.066 27.740 0.183 0.000 1.893 518 C HN 1.028 nan 8.230 nan 0.000 0.577 519 H N 1.416 120.598 119.070 0.187 0.000 2.319 519 H HA 0.003 4.559 4.556 -0.001 0.000 0.299 519 H C 1.924 177.341 175.328 0.149 0.000 1.092 519 H CA 2.158 58.313 56.048 0.178 0.000 1.302 519 H CB -0.250 29.588 29.762 0.126 0.000 1.373 519 H HN 0.487 nan 8.280 nan 0.000 0.497 520 L N -0.982 120.284 121.223 0.071 0.000 2.217 520 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 520 L C 1.992 178.860 176.870 -0.003 0.000 1.107 520 L CA 0.858 55.698 54.840 -0.000 0.000 0.783 520 L CB -0.393 41.705 42.059 0.064 0.000 0.919 520 L HN 0.342 nan 8.230 nan 0.000 0.442 521 Y N 0.499 120.731 120.300 -0.112 0.000 2.184 521 Y HA -0.246 4.304 4.550 -0.001 0.000 0.290 521 Y C 1.589 177.469 175.900 -0.034 0.000 1.129 521 Y CA 1.675 59.665 58.100 -0.182 0.000 1.144 521 Y CB 0.195 38.406 38.460 -0.415 0.000 0.995 521 Y HN 0.390 nan 8.280 nan 0.000 0.513 522 W N -1.407 119.829 121.300 -0.106 0.000 0.985 522 W HA 0.563 5.222 4.660 -0.001 0.000 0.171 522 W C -0.001 176.454 176.519 -0.107 0.000 0.701 522 W CA -1.113 56.133 57.345 -0.165 0.000 0.807 522 W CB -0.620 28.773 29.460 -0.112 0.000 0.801 522 W HN 0.341 nan 8.180 nan 0.000 0.401 523 G N 1.629 110.553 108.800 0.206 0.000 3.399 523 G HA2 0.009 3.969 3.960 -0.001 0.000 0.685 523 G HA3 0.009 3.969 3.960 -0.001 0.000 0.685 523 G C -0.469 174.591 174.900 0.266 0.000 0.952 523 G CA -0.432 44.683 45.100 0.025 0.000 0.793 523 G HN 0.987 nan 8.290 nan 0.000 0.492 524 C N 2.673 122.236 119.300 0.438 0.000 2.364 524 C HA 0.961 5.421 4.460 -0.001 0.000 0.356 524 C C 0.745 175.864 174.990 0.214 0.000 1.201 524 C CA 0.428 59.658 59.018 0.353 0.000 2.227 524 C CB 1.165 29.123 27.740 0.363 0.000 2.387 524 C HN 1.147 nan 8.230 nan 0.000 0.546 525 T N 4.814 119.431 114.554 0.105 0.000 2.991 525 T HA 0.635 4.985 4.350 -0.001 0.000 0.303 525 T C -0.921 173.782 174.700 0.004 0.000 1.015 525 T CA -0.405 61.721 62.100 0.045 0.000 1.007 525 T CB 0.994 69.877 68.868 0.026 0.000 1.034 525 T HN 0.913 nan 8.240 nan 0.000 0.446 526 R N 1.714 122.196 120.500 -0.030 0.000 2.644 526 R HA 0.328 4.667 4.340 -0.001 0.000 0.257 526 R C -1.252 175.000 176.300 -0.080 0.000 1.082 526 R CA -0.513 55.556 56.100 -0.051 0.000 0.927 526 R CB 1.124 31.375 30.300 -0.082 0.000 1.258 526 R HN 0.615 nan 8.270 nan 0.000 0.459 527 T N 2.285 116.805 114.554 -0.058 0.000 2.792 527 T HA 0.308 4.657 4.350 -0.001 0.000 0.286 527 T C 1.150 175.770 174.700 -0.132 0.000 0.970 527 T CA 1.581 63.640 62.100 -0.068 0.000 1.187 527 T CB 0.745 69.594 68.868 -0.032 0.000 0.915 527 T HN 0.854 nan 8.240 nan 0.000 0.529 528 G N 1.904 110.573 108.800 -0.218 0.000 2.284 528 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.201 528 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.201 528 G C 0.478 174.922 174.900 -0.759 0.000 0.998 528 G CA -0.235 44.627 45.100 -0.395 0.000 0.651 528 G HN 0.921 nan 8.290 nan 0.000 0.489 529 C N 1.801 120.772 119.300 -0.547 0.000 2.285 529 C HA 0.783 5.242 4.460 -0.001 0.000 0.335 529 C C 1.432 176.141 174.990 -0.468 0.000 1.267 529 C CA -0.611 58.069 59.018 -0.562 0.000 1.762 529 C CB -0.762 26.806 27.740 -0.286 0.000 2.365 529 C HN 0.355 nan 8.230 nan 0.000 0.527 530 Y N 3.484 123.641 120.300 -0.239 0.000 2.457 530 Y HA 0.352 4.902 4.550 -0.001 0.000 0.263 530 Y C 1.640 177.420 175.900 -0.201 0.000 1.164 530 Y CA 0.297 58.297 58.100 -0.168 0.000 1.274 530 Y CB -0.435 37.941 38.460 -0.140 0.000 1.097 530 Y HN 1.068 nan 8.280 nan 0.000 0.523 531 G N -0.038 108.601 108.800 -0.269 0.000 2.730 531 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.644 531 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.644 531 G C 0.215 174.855 174.900 -0.434 0.000 1.168 531 G CA -0.629 44.039 45.100 -0.720 0.000 1.240 531 G HN 0.459 nan 8.290 nan 0.000 0.551 532 C N 0.367 119.440 119.300 -0.378 0.000 2.626 532 C HA 0.684 5.143 4.460 -0.001 0.000 0.266 532 C C 0.619 175.469 174.990 -0.233 0.000 1.317 532 C CA -0.522 58.389 59.018 -0.178 0.000 1.716 532 C CB -1.139 26.567 27.740 -0.055 0.000 1.819 532 C HN 1.051 nan 8.230 nan 0.000 0.578 533 L N 1.176 122.347 121.223 -0.087 0.000 2.505 533 L HA 0.825 5.164 4.340 -0.001 0.000 0.266 533 L C -0.612 176.303 176.870 0.074 0.000 0.954 533 L CA -0.078 54.728 54.840 -0.056 0.000 0.852 533 L CB 1.652 43.729 42.059 0.029 0.000 1.282 533 L HN 0.377 nan 8.230 nan 0.000 0.403 534 A N 4.543 127.388 122.820 0.042 0.000 2.597 534 A HA 0.815 5.134 4.320 -0.001 0.000 0.292 534 A C -3.084 174.551 177.584 0.086 0.000 1.057 534 A CA -1.128 50.964 52.037 0.092 0.000 0.674 534 A CB 1.175 20.245 19.000 0.117 0.000 1.278 534 A HN 0.408 nan 8.150 nan 0.000 0.416 535 P HA 0.090 nan 4.420 nan 0.000 0.264 535 P C 0.725 178.147 177.300 0.203 0.000 1.183 535 P CA -0.023 63.149 63.100 0.121 0.000 0.763 535 P CB 0.195 31.951 31.700 0.094 0.000 0.807 536 F N 3.878 123.843 119.950 0.026 0.000 2.091 536 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 536 F C 1.991 177.828 175.800 0.062 0.000 1.103 536 F CA 1.559 59.582 58.000 0.038 0.000 1.228 536 F CB -1.171 37.853 39.000 0.041 0.000 0.984 536 F HN 0.405 nan 8.300 nan 0.000 0.477 537 C N -0.676 118.672 119.300 0.080 0.000 2.466 537 C HA 0.007 4.467 4.460 -0.001 0.000 0.283 537 C C 1.868 176.869 174.990 0.017 0.000 1.472 537 C CA 0.793 59.782 59.018 -0.049 0.000 1.765 537 C CB -1.814 25.905 27.740 -0.036 0.000 1.724 537 C HN 0.551 nan 8.230 nan 0.000 0.560 538 E N -0.547 119.704 120.200 0.085 0.000 2.601 538 E HA 0.269 4.619 4.350 -0.001 0.000 0.219 538 E C 0.096 176.776 176.600 0.134 0.000 0.964 538 E CA -0.487 55.965 56.400 0.085 0.000 1.050 538 E CB 0.392 30.136 29.700 0.074 0.000 1.068 538 E HN 0.505 nan 8.360 nan 0.000 0.496 539 L N 2.459 123.793 121.223 0.184 0.000 2.499 539 L HA 0.075 4.415 4.340 -0.001 0.000 0.273 539 L C -0.435 176.563 176.870 0.213 0.000 1.195 539 L CA 0.118 55.072 54.840 0.191 0.000 0.882 539 L CB 0.399 42.597 42.059 0.232 0.000 1.133 539 L HN -0.058 nan 8.230 nan 0.000 0.483 540 N N 6.261 125.068 118.700 0.178 0.000 2.401 540 N HA 0.151 4.890 4.740 -0.001 0.000 0.255 540 N C 0.521 176.075 175.510 0.074 0.000 1.110 540 N CA -0.055 53.099 53.050 0.174 0.000 0.949 540 N CB 1.157 39.728 38.487 0.139 0.000 1.110 540 N HN 0.681 nan 8.380 nan 0.000 0.490 541 L N 1.082 122.169 121.223 -0.226 0.000 2.592 541 L HA 0.214 4.554 4.340 -0.001 0.000 0.227 541 L C 1.132 177.608 176.870 -0.657 0.000 1.127 541 L CA -0.052 54.530 54.840 -0.431 0.000 0.884 541 L CB -0.395 41.038 42.059 -1.043 0.000 1.065 541 L HN 0.699 nan 8.230 nan 0.000 0.457 542 G N 0.063 108.323 108.800 -0.900 0.000 2.730 542 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.686 542 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.686 542 G C -0.207 174.340 174.900 -0.588 0.000 1.343 542 G CA -0.352 44.017 45.100 -1.218 0.000 0.826 542 G HN 0.077 nan 8.290 nan 0.000 0.582 543 D N 0.189 120.385 120.400 -0.340 0.000 2.219 543 D HA -0.026 4.613 4.640 -0.001 0.000 0.205 543 D C 2.051 178.287 176.300 -0.107 0.000 0.970 543 D CA 1.270 55.210 54.000 -0.100 0.000 0.851 543 D CB 0.078 40.861 40.800 -0.029 0.000 0.943 543 D HN 0.552 nan 8.370 nan 0.000 0.488 544 K N 0.245 120.557 120.400 -0.146 0.000 2.493 544 K HA 0.097 4.416 4.320 -0.001 0.000 0.207 544 K C 1.523 178.059 176.600 -0.107 0.000 1.033 544 K CA -0.150 56.093 56.287 -0.073 0.000 1.161 544 K CB 0.238 32.733 32.500 -0.009 0.000 0.873 544 K HN 0.210 nan 8.250 nan 0.000 0.491 545 C N -1.126 118.006 119.300 -0.280 0.000 2.437 545 C HA 0.066 4.526 4.460 -0.001 0.000 0.283 545 C C 1.777 176.744 174.990 -0.038 0.000 1.424 545 C CA -0.019 58.821 59.018 -0.297 0.000 1.782 545 C CB -0.963 26.279 27.740 -0.830 0.000 1.833 545 C HN 0.422 nan 8.230 nan 0.000 0.532 546 L N 0.579 121.802 121.223 0.001 0.000 2.558 546 L HA 0.155 4.495 4.340 -0.001 0.000 0.225 546 L C 0.221 177.137 176.870 0.077 0.000 1.128 546 L CA 0.328 55.232 54.840 0.107 0.000 0.868 546 L CB -0.545 41.591 42.059 0.129 0.000 1.006 546 L HN 0.222 nan 8.230 nan 0.000 0.454 547 D N 1.301 121.732 120.400 0.052 0.000 2.371 547 D HA 0.206 4.846 4.640 -0.001 0.000 0.256 547 D C 1.251 177.587 176.300 0.061 0.000 1.193 547 D CA 0.900 54.931 54.000 0.053 0.000 0.881 547 D CB 1.108 41.935 40.800 0.045 0.000 1.143 547 D HN 0.239 nan 8.370 nan 0.000 0.473 548 G N 1.897 110.734 108.800 0.061 0.000 2.212 548 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.267 548 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.267 548 G C 1.181 176.118 174.900 0.063 0.000 1.002 548 G CA 0.480 45.616 45.100 0.061 0.000 0.729 548 G HN 0.522 nan 8.290 nan 0.000 0.517 549 V N -0.536 119.420 119.914 0.069 0.000 2.594 549 V HA 0.170 4.289 4.120 -0.001 0.000 0.253 549 V C 1.414 177.531 176.094 0.039 0.000 1.069 549 V CA 1.828 64.167 62.300 0.065 0.000 1.082 549 V CB -0.066 31.805 31.823 0.080 0.000 0.680 549 V HN 0.423 nan 8.190 nan 0.000 0.469 550 L N 2.069 123.328 121.223 0.060 0.000 2.264 550 L HA 0.448 4.788 4.340 -0.001 0.000 0.287 550 L C 0.487 177.420 176.870 0.106 0.000 1.039 550 L CA -0.403 54.500 54.840 0.105 0.000 0.829 550 L CB 0.854 42.974 42.059 0.101 0.000 1.211 550 L HN 0.314 nan 8.230 nan 0.000 0.427 551 N N 2.497 121.252 118.700 0.090 0.000 2.693 551 N HA -0.288 4.452 4.740 -0.001 0.000 0.249 551 N C 0.168 175.697 175.510 0.033 0.000 1.119 551 N CA 1.232 54.311 53.050 0.048 0.000 0.717 551 N CB -1.639 36.887 38.487 0.066 0.000 1.071 551 N HN 0.850 nan 8.380 nan 0.000 0.555 552 N N -1.356 117.367 118.700 0.038 0.000 2.696 552 N HA -0.256 4.484 4.740 -0.001 0.000 0.249 552 N C -0.839 174.698 175.510 0.044 0.000 1.090 552 N CA 0.897 53.969 53.050 0.038 0.000 0.716 552 N CB -0.569 37.932 38.487 0.023 0.000 1.020 552 N HN 0.489 nan 8.380 nan 0.000 0.548 553 N N 0.073 118.809 118.700 0.061 0.000 2.518 553 N HA 0.233 4.973 4.740 -0.001 0.000 0.254 553 N C 0.745 176.317 175.510 0.105 0.000 0.979 553 N CA -0.093 53.004 53.050 0.078 0.000 0.930 553 N CB 1.097 39.630 38.487 0.076 0.000 1.152 553 N HN 0.162 nan 8.380 nan 0.000 0.505 554 S N 3.186 118.952 115.700 0.110 0.000 2.402 554 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 554 S C 1.724 176.401 174.600 0.129 0.000 1.021 554 S CA 0.526 58.789 58.200 0.105 0.000 0.974 554 S CB -0.553 62.706 63.200 0.099 0.000 0.800 554 S HN 0.663 nan 8.310 nan 0.000 0.484 555 Y N 2.349 122.681 120.300 0.053 0.000 2.220 555 Y HA -0.008 4.541 4.550 -0.001 0.000 0.291 555 Y C 2.495 178.431 175.900 0.059 0.000 1.129 555 Y CA 1.793 59.926 58.100 0.055 0.000 1.161 555 Y CB -0.102 38.392 38.460 0.057 0.000 0.997 555 Y HN 0.182 nan 8.280 nan 0.000 0.522 556 E N -0.534 119.769 120.200 0.173 0.000 2.152 556 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 556 E C 2.312 178.924 176.600 0.020 0.000 0.983 556 E CA 1.150 57.606 56.400 0.093 0.000 0.818 556 E CB -0.238 29.555 29.700 0.155 0.000 0.758 556 E HN 0.384 nan 8.360 nan 0.000 0.467 557 S N 1.335 117.058 115.700 0.037 0.000 2.383 557 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 557 S C 1.392 175.996 174.600 0.006 0.000 1.026 557 S CA 1.012 59.230 58.200 0.031 0.000 0.981 557 S CB -0.053 63.177 63.200 0.051 0.000 0.818 557 S HN 0.203 nan 8.310 nan 0.000 0.472 558 D N 1.416 121.794 120.400 -0.037 0.000 2.149 558 D HA 0.060 4.700 4.640 -0.001 0.000 0.201 558 D C 1.802 178.053 176.300 -0.081 0.000 0.972 558 D CA 0.531 54.497 54.000 -0.058 0.000 0.835 558 D CB -0.333 40.418 40.800 -0.081 0.000 0.966 558 D HN 0.329 nan 8.370 nan 0.000 0.476 559 I N 0.552 121.032 120.570 -0.150 0.000 2.151 559 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 559 I C 2.310 178.435 176.117 0.012 0.000 1.080 559 I CA 0.718 61.956 61.300 -0.103 0.000 1.339 559 I CB -0.132 37.790 38.000 -0.130 0.000 1.039 559 I HN 0.034 nan 8.210 nan 0.000 0.409 560 L N 0.905 122.140 121.223 0.020 0.000 2.046 560 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 560 L C 2.378 179.335 176.870 0.145 0.000 1.077 560 L CA 1.871 56.760 54.840 0.082 0.000 0.747 560 L CB -0.638 41.449 42.059 0.047 0.000 0.896 560 L HN 0.072 nan 8.230 nan 0.000 0.432 561 K N -0.486 119.969 120.400 0.091 0.000 2.063 561 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 561 K C 1.895 178.549 176.600 0.090 0.000 1.048 561 K CA 1.481 57.824 56.287 0.094 0.000 0.928 561 K CB -0.321 32.217 32.500 0.063 0.000 0.713 561 K HN 0.393 nan 8.250 nan 0.000 0.442 562 N N 0.564 119.305 118.700 0.069 0.000 2.120 562 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 562 N C 1.673 177.231 175.510 0.079 0.000 1.024 562 N CA 1.116 54.197 53.050 0.052 0.000 0.852 562 N CB -0.504 37.998 38.487 0.025 0.000 1.003 562 N HN 0.263 nan 8.380 nan 0.000 0.424 563 Y N 1.617 121.927 120.300 0.016 0.000 2.165 563 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 563 Y C 2.124 178.054 175.900 0.050 0.000 1.155 563 Y CA 1.492 59.611 58.100 0.033 0.000 1.164 563 Y CB -0.348 38.142 38.460 0.051 0.000 0.978 563 Y HN -0.021 nan 8.280 nan 0.000 0.513 564 L N -0.463 120.856 121.223 0.159 0.000 2.072 564 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 564 L C 2.820 179.676 176.870 -0.024 0.000 1.079 564 L CA 0.976 55.863 54.840 0.078 0.000 0.752 564 L CB -0.950 41.211 42.059 0.170 0.000 0.906 564 L HN 0.308 nan 8.230 nan 0.000 0.436 565 A N -0.428 122.393 122.820 0.003 0.000 1.933 565 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 565 A C 2.350 179.905 177.584 -0.048 0.000 1.175 565 A CA 2.234 54.264 52.037 -0.011 0.000 0.628 565 A CB -0.913 18.092 19.000 0.008 0.000 0.814 565 A HN 0.362 nan 8.150 nan 0.000 0.444 566 T N -0.358 114.149 114.554 -0.078 0.000 2.803 566 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 566 T C 1.717 176.342 174.700 -0.126 0.000 1.052 566 T CA 1.741 63.780 62.100 -0.101 0.000 1.136 566 T CB -0.190 68.603 68.868 -0.125 0.000 0.864 566 T HN 0.554 nan 8.240 nan 0.000 0.467 567 R N -0.213 120.183 120.500 -0.172 0.000 2.432 567 R HA 0.336 4.676 4.340 -0.001 0.000 0.260 567 R C 1.449 177.695 176.300 -0.090 0.000 0.935 567 R CA 0.319 56.326 56.100 -0.155 0.000 1.080 567 R CB 0.589 30.743 30.300 -0.244 0.000 1.155 567 R HN 0.353 nan 8.270 nan 0.000 0.531 568 G N 1.590 110.349 108.800 -0.068 0.000 2.160 568 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.251 568 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.251 568 G C 0.017 174.894 174.900 -0.039 0.000 1.008 568 G CA 0.019 45.092 45.100 -0.045 0.000 0.724 568 G HN 0.162 nan 8.290 nan 0.000 0.514 569 L N 0.812 122.016 121.223 -0.031 0.000 2.399 569 L HA 0.692 5.032 4.340 -0.001 0.000 0.266 569 L C 1.232 178.096 176.870 -0.011 0.000 1.114 569 L CA -0.173 54.660 54.840 -0.012 0.000 0.804 569 L CB 1.425 43.505 42.059 0.035 0.000 1.146 569 L HN 0.373 nan 8.230 nan 0.000 0.451 570 T N -3.139 111.383 114.554 -0.053 0.000 2.952 570 T HA 0.184 4.534 4.350 -0.001 0.000 0.286 570 T C 1.118 175.789 174.700 -0.048 0.000 1.024 570 T CA -0.817 61.232 62.100 -0.085 0.000 1.029 570 T CB 1.200 69.922 68.868 -0.242 0.000 1.094 570 T HN 0.796 nan 8.240 nan 0.000 0.515 571 W N 0.752 122.058 121.300 0.010 0.000 2.341 571 W HA -0.076 4.584 4.660 -0.001 0.000 0.283 571 W C 1.209 177.744 176.519 0.027 0.000 1.215 571 W CA 0.694 58.070 57.345 0.052 0.000 1.211 571 W CB -0.727 28.782 29.460 0.081 0.000 1.131 571 W HN 0.513 nan 8.180 nan 0.000 0.552 572 K N 1.539 121.513 120.400 -0.711 0.000 2.002 572 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 572 K C 1.639 178.073 176.600 -0.276 0.000 1.048 572 K CA 1.961 57.815 56.287 -0.722 0.000 0.930 572 K CB -0.755 31.210 32.500 -0.892 0.000 0.714 572 K HN 0.371 nan 8.250 nan 0.000 0.438 573 N N 0.828 119.404 118.700 -0.206 0.000 2.149 573 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 573 N C 1.860 177.338 175.510 -0.053 0.000 1.019 573 N CA 1.425 54.416 53.050 -0.098 0.000 0.857 573 N CB -0.133 38.318 38.487 -0.061 0.000 0.997 573 N HN 0.180 nan 8.380 nan 0.000 0.426 574 M N 0.449 119.998 119.600 -0.084 0.000 2.132 574 M HA -0.071 4.408 4.480 -0.001 0.000 0.263 574 M C 1.965 178.204 176.300 -0.102 0.000 1.065 574 M CA 1.279 56.428 55.300 -0.251 0.000 1.122 574 M CB 0.021 32.345 32.600 -0.460 0.000 1.365 574 M HN 0.196 nan 8.290 nan 0.000 0.411 575 L N 0.403 121.667 121.223 0.067 0.000 2.046 575 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 575 L C 2.105 178.987 176.870 0.021 0.000 1.077 575 L CA 2.197 57.114 54.840 0.130 0.000 0.747 575 L CB -1.204 41.004 42.059 0.248 0.000 0.896 575 L HN 0.316 nan 8.230 nan 0.000 0.432 576 T N -0.597 113.946 114.554 -0.019 0.000 2.684 576 T HA -0.256 4.093 4.350 -0.001 0.000 0.267 576 T C 1.771 176.469 174.700 -0.004 0.000 1.036 576 T CA 1.799 63.878 62.100 -0.035 0.000 1.148 576 T CB -0.208 68.629 68.868 -0.052 0.000 0.863 576 T HN 0.511 nan 8.240 nan 0.000 0.436 577 E N 0.388 120.610 120.200 0.037 0.000 2.110 577 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 577 E C 2.290 178.932 176.600 0.070 0.000 0.988 577 E CA 1.110 57.557 56.400 0.078 0.000 0.804 577 E CB -0.000 29.820 29.700 0.201 0.000 0.745 577 E HN 0.359 nan 8.360 nan 0.000 0.458 578 S N 0.643 116.428 115.700 0.142 0.000 2.368 578 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 578 S C 1.925 176.571 174.600 0.077 0.000 1.029 578 S CA 0.676 59.003 58.200 0.211 0.000 0.988 578 S CB -0.164 63.244 63.200 0.347 0.000 0.838 578 S HN 0.285 nan 8.310 nan 0.000 0.462 579 L N 1.224 122.464 121.223 0.028 0.000 2.191 579 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 579 L C 2.225 179.079 176.870 -0.026 0.000 1.103 579 L CA 0.639 55.473 54.840 -0.011 0.000 0.769 579 L CB -0.617 41.398 42.059 -0.074 0.000 0.908 579 L HN 0.208 nan 8.230 nan 0.000 0.438 580 V N -0.028 119.854 119.914 -0.052 0.000 2.307 580 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 580 V C 2.734 178.753 176.094 -0.125 0.000 1.045 580 V CA 1.809 64.065 62.300 -0.073 0.000 1.024 580 V CB -0.711 31.070 31.823 -0.070 0.000 0.651 580 V HN 0.481 nan 8.190 nan 0.000 0.449 581 A N -0.209 122.459 122.820 -0.254 0.000 1.933 581 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 581 A C 2.159 179.614 177.584 -0.215 0.000 1.175 581 A CA 2.069 53.844 52.037 -0.437 0.000 0.628 581 A CB -0.589 17.677 19.000 -1.224 0.000 0.814 581 A HN 0.466 nan 8.150 nan 0.000 0.444 582 L N -0.327 120.858 121.223 -0.064 0.000 2.042 582 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 582 L C 2.438 179.343 176.870 0.058 0.000 1.076 582 L CA 2.584 57.480 54.840 0.094 0.000 0.749 582 L CB -0.562 41.590 42.059 0.154 0.000 0.893 582 L HN 0.560 nan 8.230 nan 0.000 0.432 583 Q N -0.522 119.290 119.800 0.020 0.000 2.230 583 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 583 Q C 1.996 178.004 176.000 0.013 0.000 0.963 583 Q CA 1.070 56.886 55.803 0.023 0.000 0.866 583 Q CB 0.082 28.825 28.738 0.009 0.000 0.931 583 Q HN 0.563 nan 8.270 nan 0.000 0.452 584 R N -1.215 119.279 120.500 -0.010 0.000 2.299 584 R HA 0.059 4.399 4.340 -0.001 0.000 0.197 584 R C 1.115 177.421 176.300 0.010 0.000 0.971 584 R CA 0.603 56.697 56.100 -0.010 0.000 1.030 584 R CB 0.341 30.619 30.300 -0.038 0.000 0.932 584 R HN 0.392 nan 8.270 nan 0.000 0.477 585 G N 0.473 109.292 108.800 0.032 0.000 2.143 585 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.249 585 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.249 585 G C 0.799 175.742 174.900 0.072 0.000 0.981 585 G CA 0.337 45.474 45.100 0.062 0.000 0.665 585 G HN 0.187 nan 8.290 nan 0.000 0.528 586 V N -0.100 119.836 119.914 0.037 0.000 2.323 586 V HA 0.208 4.328 4.120 -0.001 0.000 0.244 586 V C 1.496 177.761 176.094 0.285 0.000 1.041 586 V CA 1.486 63.821 62.300 0.058 0.000 1.025 586 V CB -0.445 31.314 31.823 -0.108 0.000 0.656 586 V HN 0.273 nan 8.190 nan 0.000 0.451 587 F N 0.013 119.993 119.950 0.050 0.000 2.399 587 F HA 0.715 5.241 4.527 -0.001 0.000 0.328 587 F C 0.008 175.852 175.800 0.073 0.000 1.084 587 F CA -1.923 56.115 58.000 0.064 0.000 1.053 587 F CB 0.804 39.849 39.000 0.076 0.000 1.209 587 F HN -0.106 nan 8.300 nan 0.000 0.502 588 L N 2.467 123.842 121.223 0.254 0.000 2.354 588 L HA 0.691 5.030 4.340 -0.001 0.000 0.264 588 L C -1.018 175.939 176.870 0.144 0.000 1.008 588 L CA -0.784 54.159 54.840 0.173 0.000 0.819 588 L CB 2.485 44.616 42.059 0.120 0.000 1.339 588 L HN 0.335 nan 8.230 nan 0.000 0.420 589 L N -0.005 121.309 121.223 0.151 0.000 2.341 589 L HA 0.461 4.800 4.340 -0.001 0.000 0.267 589 L C 0.814 177.760 176.870 0.128 0.000 1.009 589 L CA -0.394 54.525 54.840 0.131 0.000 0.819 589 L CB 2.349 44.497 42.059 0.148 0.000 1.323 589 L HN 0.665 nan 8.230 nan 0.000 0.425 590 S N -0.656 115.096 115.700 0.087 0.000 2.368 590 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 590 S C 0.254 174.938 174.600 0.140 0.000 1.029 590 S CA 0.853 59.105 58.200 0.088 0.000 0.988 590 S CB -0.051 63.172 63.200 0.038 0.000 0.838 590 S HN 0.616 nan 8.310 nan 0.000 0.462 591 D N 1.934 122.386 120.400 0.086 0.000 2.498 591 D HA 0.097 4.737 4.640 -0.001 0.000 0.229 591 D C 0.681 177.008 176.300 0.045 0.000 1.188 591 D CA -0.118 53.911 54.000 0.047 0.000 1.028 591 D CB -0.000 40.782 40.800 -0.029 0.000 1.087 591 D HN 0.622 nan 8.370 nan 0.000 0.510 592 Y N 0.092 120.405 120.300 0.022 0.000 2.497 592 Y HA -0.007 4.542 4.550 -0.001 0.000 0.292 592 Y C 1.572 177.498 175.900 0.043 0.000 1.137 592 Y CA 0.543 58.665 58.100 0.037 0.000 1.285 592 Y CB -0.076 38.403 38.460 0.031 0.000 0.991 592 Y HN -0.022 nan 8.280 nan 0.000 0.556 593 R N 0.656 120.881 120.500 -0.459 0.000 2.317 593 R HA 0.222 4.561 4.340 -0.001 0.000 0.208 593 R C -0.133 176.100 176.300 -0.113 0.000 0.914 593 R CA -0.086 55.827 56.100 -0.312 0.000 1.060 593 R CB 0.353 30.375 30.300 -0.463 0.000 1.015 593 R HN 0.120 nan 8.270 nan 0.000 0.498 594 V N 2.321 122.200 119.914 -0.058 0.000 2.585 594 V HA -0.009 4.110 4.120 -0.001 0.000 0.296 594 V C 0.902 177.060 176.094 0.107 0.000 1.035 594 V CA 0.462 62.770 62.300 0.014 0.000 1.084 594 V CB 1.033 32.854 31.823 -0.004 0.000 0.953 594 V HN 0.363 nan 8.190 nan 0.000 0.483 595 T N 1.524 116.157 114.554 0.132 0.000 2.883 595 T HA 0.539 4.888 4.350 -0.001 0.000 0.284 595 T C 1.279 176.125 174.700 0.244 0.000 1.041 595 T CA -0.032 62.165 62.100 0.162 0.000 1.007 595 T CB 1.641 70.563 68.868 0.090 0.000 1.220 595 T HN 0.674 nan 8.240 nan 0.000 0.552 596 G N -0.150 108.741 108.800 0.152 0.000 2.479 596 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.220 596 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.220 596 G C 0.858 175.839 174.900 0.134 0.000 1.115 596 G CA 0.638 45.798 45.100 0.100 0.000 0.757 596 G HN 0.799 nan 8.290 nan 0.000 0.560 597 D N -0.059 120.407 120.400 0.111 0.000 2.346 597 D HA 0.041 4.681 4.640 -0.001 0.000 0.206 597 D C 0.996 177.349 176.300 0.089 0.000 1.001 597 D CA 0.253 54.304 54.000 0.085 0.000 0.871 597 D CB -0.052 40.780 40.800 0.053 0.000 0.943 597 D HN 0.067 nan 8.370 nan 0.000 0.518 598 T N 1.336 115.952 114.554 0.104 0.000 2.905 598 T HA 0.071 4.420 4.350 -0.001 0.000 0.299 598 T C 0.509 175.245 174.700 0.059 0.000 1.024 598 T CA 0.005 62.142 62.100 0.062 0.000 1.151 598 T CB 1.473 70.364 68.868 0.038 0.000 0.987 598 T HN -0.229 nan 8.240 nan 0.000 0.535 599 V N 6.121 126.049 119.914 0.024 0.000 2.408 599 V HA 0.447 4.566 4.120 -0.001 0.000 0.267 599 V C -0.017 176.056 176.094 -0.035 0.000 1.047 599 V CA -0.422 61.886 62.300 0.014 0.000 0.937 599 V CB -0.071 31.763 31.823 0.019 0.000 0.999 599 V HN 0.663 nan 8.190 nan 0.000 0.472 600 L N 4.579 125.759 121.223 -0.071 0.000 2.502 600 L HA 0.864 5.204 4.340 -0.001 0.000 0.253 600 L C -0.032 176.695 176.870 -0.238 0.000 1.070 600 L CA -0.909 53.836 54.840 -0.158 0.000 0.871 600 L CB 0.894 42.822 42.059 -0.217 0.000 1.487 600 L HN 0.624 nan 8.230 nan 0.000 0.408 601 C N -1.512 117.573 119.300 -0.359 0.000 2.403 601 C HA 0.479 4.939 4.460 -0.001 0.000 0.361 601 C C 1.844 176.653 174.990 -0.302 0.000 1.274 601 C CA -0.256 58.432 59.018 -0.549 0.000 2.433 601 C CB 0.087 27.204 27.740 -1.039 0.000 2.323 601 C HN 0.868 nan 8.230 nan 0.000 0.614 602 Y N 0.911 121.011 120.300 -0.333 0.000 2.069 602 Y HA -0.238 4.311 4.550 -0.001 0.000 0.278 602 Y C 2.327 178.147 175.900 -0.132 0.000 1.175 602 Y CA 2.390 60.385 58.100 -0.174 0.000 1.134 602 Y CB -0.968 37.410 38.460 -0.137 0.000 0.965 602 Y HN 0.811 nan 8.280 nan 0.000 0.498 603 C N -0.664 118.470 119.300 -0.278 0.000 2.453 603 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 603 C C 3.021 177.842 174.990 -0.281 0.000 1.262 603 C CA 1.146 59.980 59.018 -0.306 0.000 1.718 603 C CB -1.639 26.082 27.740 -0.032 0.000 2.031 603 C HN 0.818 nan 8.230 nan 0.000 0.480 604 C N 0.725 119.885 119.300 -0.232 0.000 2.425 604 C HA 0.002 4.461 4.460 -0.001 0.000 0.277 604 C C 2.921 177.706 174.990 -0.342 0.000 1.280 604 C CA 1.236 60.114 59.018 -0.234 0.000 1.744 604 C CB -1.877 25.741 27.740 -0.203 0.000 1.989 604 C HN 0.787 nan 8.230 nan 0.000 0.491 605 G N 0.324 108.875 108.800 -0.415 0.000 2.418 605 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 605 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 605 G C 1.520 176.289 174.900 -0.218 0.000 1.158 605 G CA 0.865 45.660 45.100 -0.509 0.000 0.771 605 G HN 0.450 nan 8.290 nan 0.000 0.545 606 L N 0.552 121.595 121.223 -0.299 0.000 2.046 606 L HA 0.083 4.423 4.340 -0.001 0.000 0.208 606 L C 2.773 179.632 176.870 -0.018 0.000 1.077 606 L CA 2.109 56.826 54.840 -0.204 0.000 0.747 606 L CB -0.567 41.203 42.059 -0.481 0.000 0.896 606 L HN 0.248 nan 8.230 nan 0.000 0.432 607 R N -1.199 119.239 120.500 -0.103 0.000 2.083 607 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 607 R C 2.171 178.475 176.300 0.006 0.000 1.137 607 R CA 1.907 57.976 56.100 -0.051 0.000 0.951 607 R CB -0.247 30.003 30.300 -0.083 0.000 0.851 607 R HN 0.404 nan 8.270 nan 0.000 0.434 608 S N -0.019 115.679 115.700 -0.002 0.000 2.436 608 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 608 S C 1.281 176.058 174.600 0.295 0.000 1.014 608 S CA 0.720 58.980 58.200 0.100 0.000 0.950 608 S CB -0.243 62.968 63.200 0.018 0.000 0.784 608 S HN 0.411 nan 8.310 nan 0.000 0.504 609 F N 2.843 122.928 119.950 0.226 0.000 2.216 609 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 609 F C 2.116 177.980 175.800 0.107 0.000 1.085 609 F CA 1.193 59.328 58.000 0.225 0.000 1.326 609 F CB -0.094 39.012 39.000 0.176 0.000 1.027 609 F HN 0.003 nan 8.300 nan 0.000 0.497 610 R N 0.348 120.849 120.500 0.002 0.000 2.075 610 R HA -0.123 4.217 4.340 -0.001 0.000 0.232 610 R C 2.165 178.420 176.300 -0.074 0.000 1.126 610 R CA 1.765 57.804 56.100 -0.101 0.000 0.963 610 R CB -0.463 29.837 30.300 -0.001 0.000 0.858 610 R HN 0.417 nan 8.270 nan 0.000 0.435 611 E N 0.717 120.905 120.200 -0.020 0.000 2.051 611 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 611 E C 2.106 178.693 176.600 -0.022 0.000 0.991 611 E CA 1.031 57.424 56.400 -0.010 0.000 0.799 611 E CB -0.091 29.614 29.700 0.007 0.000 0.748 611 E HN 0.265 nan 8.360 nan 0.000 0.449 612 L N 0.680 121.902 121.223 -0.002 0.000 2.046 612 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 612 L C 2.564 179.375 176.870 -0.098 0.000 1.077 612 L CA 1.267 56.110 54.840 0.005 0.000 0.747 612 L CB -0.614 41.536 42.059 0.153 0.000 0.896 612 L HN 0.185 nan 8.230 nan 0.000 0.432 613 T N -1.469 112.945 114.554 -0.233 0.000 2.821 613 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 613 T C 1.666 176.298 174.700 -0.113 0.000 1.046 613 T CA 1.210 63.150 62.100 -0.267 0.000 1.139 613 T CB -0.347 68.186 68.868 -0.559 0.000 0.871 613 T HN 0.307 nan 8.240 nan 0.000 0.454 614 Y N 1.945 122.130 120.300 -0.192 0.000 2.145 614 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 614 Y C 2.562 178.342 175.900 -0.200 0.000 1.145 614 Y CA 1.468 59.477 58.100 -0.152 0.000 1.148 614 Y CB -0.250 38.131 38.460 -0.131 0.000 0.981 614 Y HN 0.230 nan 8.280 nan 0.000 0.507 615 Q N -1.483 118.175 119.800 -0.238 0.000 2.119 615 Q HA -0.241 4.098 4.340 -0.001 0.000 0.201 615 Q C 1.995 177.675 176.000 -0.534 0.000 0.972 615 Q CA 1.747 57.192 55.803 -0.598 0.000 0.847 615 Q CB -0.533 27.443 28.738 -1.269 0.000 0.903 615 Q HN 0.663 nan 8.270 nan 0.000 0.433 616 Y N 1.666 121.725 120.300 -0.401 0.000 2.114 616 Y HA -0.340 4.210 4.550 -0.001 0.000 0.282 616 Y C 2.526 178.326 175.900 -0.167 0.000 1.165 616 Y CA 2.119 60.189 58.100 -0.050 0.000 1.148 616 Y CB -0.006 38.468 38.460 0.022 0.000 0.972 616 Y HN -0.049 nan 8.280 nan 0.000 0.504 617 R N 0.743 121.190 120.500 -0.089 0.000 2.081 617 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 617 R C 2.323 178.423 176.300 -0.334 0.000 1.131 617 R CA 2.183 58.144 56.100 -0.233 0.000 0.960 617 R CB -0.911 29.232 30.300 -0.263 0.000 0.856 617 R HN 0.551 nan 8.270 nan 0.000 0.436 618 Q N -0.261 119.302 119.800 -0.395 0.000 2.181 618 Q HA -0.102 4.237 4.340 -0.001 0.000 0.205 618 Q C 0.843 176.718 176.000 -0.209 0.000 0.980 618 Q CA 1.615 57.226 55.803 -0.321 0.000 0.862 618 Q CB -0.020 28.526 28.738 -0.320 0.000 0.905 618 Q HN 0.442 nan 8.270 nan 0.000 0.429 619 N N -0.098 118.477 118.700 -0.209 0.000 2.336 619 N HA 0.091 4.831 4.740 -0.001 0.000 0.189 619 N C -0.306 175.075 175.510 -0.216 0.000 1.113 619 N CA 0.184 53.143 53.050 -0.152 0.000 0.858 619 N CB 0.416 38.874 38.487 -0.048 0.000 0.970 619 N HN 0.242 nan 8.380 nan 0.000 0.471 620 I N 2.904 123.294 120.570 -0.300 0.000 2.452 620 I HA 0.115 4.285 4.170 -0.001 0.000 0.287 620 I C -1.963 174.055 176.117 -0.166 0.000 1.079 620 I CA -1.492 59.627 61.300 -0.303 0.000 1.387 620 I CB 0.346 38.051 38.000 -0.492 0.000 1.404 620 I HN -0.290 nan 8.210 nan 0.000 0.522 621 P HA -0.007 nan 4.420 nan 0.000 0.266 621 P C 0.449 177.727 177.300 -0.036 0.000 1.195 621 P CA -0.031 63.039 63.100 -0.049 0.000 0.768 621 P CB 0.850 32.538 31.700 -0.018 0.000 0.838 622 A N 2.694 125.496 122.820 -0.030 0.000 2.019 622 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 622 A C 1.968 179.553 177.584 0.001 0.000 1.164 622 A CA 1.930 53.956 52.037 -0.018 0.000 0.644 622 A CB -1.296 17.694 19.000 -0.017 0.000 0.805 622 A HN 0.600 nan 8.150 nan 0.000 0.449 623 S N -0.661 115.043 115.700 0.006 0.000 2.522 623 S HA -0.004 4.465 4.470 -0.001 0.000 0.227 623 S C 1.044 175.664 174.600 0.034 0.000 0.986 623 S CA 0.804 59.014 58.200 0.015 0.000 0.929 623 S CB -0.038 63.169 63.200 0.011 0.000 0.769 623 S HN 0.508 nan 8.310 nan 0.000 0.529 624 E N 0.812 121.044 120.200 0.054 0.000 2.479 624 E HA 0.348 4.697 4.350 -0.001 0.000 0.193 624 E C 0.010 176.697 176.600 0.145 0.000 1.049 624 E CA 0.061 56.528 56.400 0.112 0.000 0.870 624 E CB 0.143 29.959 29.700 0.192 0.000 0.944 624 E HN 0.585 nan 8.360 nan 0.000 0.492 625 L N 1.043 122.317 121.223 0.085 0.000 2.333 625 L HA 0.413 4.753 4.340 -0.001 0.000 0.269 625 L C -2.261 174.637 176.870 0.047 0.000 1.010 625 L CA -2.380 52.508 54.840 0.080 0.000 0.818 625 L CB 1.320 43.402 42.059 0.039 0.000 1.306 625 L HN -0.260 nan 8.230 nan 0.000 0.430 626 P HA -0.084 nan 4.420 nan 0.000 0.267 626 P C 0.603 177.917 177.300 0.023 0.000 1.201 626 P CA -0.014 63.102 63.100 0.027 0.000 0.775 626 P CB 0.782 32.495 31.700 0.022 0.000 0.854 627 V N 2.499 122.425 119.914 0.019 0.000 2.667 627 V HA -0.190 3.929 4.120 -0.001 0.000 0.252 627 V C 1.980 178.085 176.094 0.018 0.000 1.065 627 V CA 2.308 64.617 62.300 0.015 0.000 1.083 627 V CB -1.213 30.617 31.823 0.010 0.000 0.692 627 V HN 0.672 nan 8.190 nan 0.000 0.468 628 A N -0.642 122.192 122.820 0.024 0.000 2.024 628 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 628 A C 2.288 179.904 177.584 0.053 0.000 1.164 628 A CA 2.151 54.209 52.037 0.035 0.000 0.643 628 A CB -0.494 18.534 19.000 0.046 0.000 0.806 628 A HN 0.442 nan 8.150 nan 0.000 0.451 629 V N -0.046 119.897 119.914 0.047 0.000 2.379 629 V HA -0.149 3.971 4.120 -0.001 0.000 0.243 629 V C 2.899 179.016 176.094 0.038 0.000 1.035 629 V CA 2.237 64.571 62.300 0.057 0.000 1.035 629 V CB -0.897 30.945 31.823 0.031 0.000 0.673 629 V HN 0.803 nan 8.190 nan 0.000 0.457 630 T N -3.222 111.344 114.554 0.020 0.000 3.055 630 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 630 T C 1.883 176.585 174.700 0.004 0.000 1.111 630 T CA 1.306 63.411 62.100 0.009 0.000 1.118 630 T CB -0.120 68.750 68.868 0.003 0.000 0.909 630 T HN 0.315 nan 8.240 nan 0.000 0.501 631 S N 1.238 116.940 115.700 0.003 0.000 2.383 631 S HA 0.083 4.553 4.470 -0.001 0.000 0.227 631 S C 1.024 175.612 174.600 -0.020 0.000 1.026 631 S CA 0.351 58.546 58.200 -0.008 0.000 0.981 631 S CB -0.254 62.939 63.200 -0.012 0.000 0.818 631 S HN 0.562 nan 8.310 nan 0.000 0.472 632 R N 2.139 122.626 120.500 -0.021 0.000 2.538 632 R HA 0.129 4.469 4.340 -0.001 0.000 0.282 632 R C -2.672 173.618 176.300 -0.016 0.000 1.009 632 R CA -0.951 55.118 56.100 -0.051 0.000 1.063 632 R CB -0.267 30.006 30.300 -0.045 0.000 0.945 632 R HN 0.158 nan 8.270 nan 0.000 0.414 633 P HA -0.014 nan 4.420 nan 0.000 0.268 633 P C -0.873 176.509 177.300 0.137 0.000 1.205 633 P CA -0.101 63.046 63.100 0.077 0.000 0.771 633 P CB 0.511 32.298 31.700 0.145 0.000 0.858 634 D N 0.922 121.358 120.400 0.061 0.000 2.493 634 D HA -0.037 4.602 4.640 -0.001 0.000 0.240 634 D C 0.271 176.537 176.300 -0.057 0.000 1.142 634 D CA 0.089 54.083 54.000 -0.009 0.000 0.872 634 D CB 0.118 40.893 40.800 -0.042 0.000 1.173 634 D HN 0.320 nan 8.370 nan 0.000 0.467 635 C N 4.415 123.572 119.300 -0.238 0.000 2.648 635 C HA 0.003 4.462 4.460 -0.001 0.000 0.419 635 C C 1.958 176.799 174.990 -0.249 0.000 1.352 635 C CA -0.520 58.245 59.018 -0.421 0.000 1.816 635 C CB -1.009 26.424 27.740 -0.512 0.000 2.598 635 C HN 0.704 nan 8.230 nan 0.000 0.598 636 Y N 3.250 123.273 120.300 -0.461 0.000 2.193 636 Y HA -0.158 4.391 4.550 -0.001 0.000 0.285 636 Y C 1.483 177.049 175.900 -0.557 0.000 1.166 636 Y CA 2.413 60.160 58.100 -0.588 0.000 1.181 636 Y CB -0.142 37.787 38.460 -0.885 0.000 0.976 636 Y HN 0.907 nan 8.280 nan 0.000 0.520 637 W N 0.364 121.698 121.300 0.057 0.000 3.139 637 W HA 0.355 5.015 4.660 -0.001 0.000 0.260 637 W C 1.549 178.082 176.519 0.023 0.000 1.312 637 W CA 0.588 57.961 57.345 0.047 0.000 1.606 637 W CB -0.557 28.968 29.460 0.107 0.000 1.118 637 W HN 0.354 nan 8.180 nan 0.000 0.675 638 G N 2.154 111.043 108.800 0.148 0.000 2.575 638 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.267 638 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.267 638 G C 1.091 176.141 174.900 0.250 0.000 1.264 638 G CA 0.733 45.908 45.100 0.126 0.000 0.935 638 G HN 0.391 nan 8.290 nan 0.000 0.568 639 R N 0.003 120.601 120.500 0.163 0.000 2.152 639 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 639 R C 1.343 177.689 176.300 0.078 0.000 1.117 639 R CA 1.816 57.997 56.100 0.135 0.000 0.981 639 R CB -0.337 29.928 30.300 -0.058 0.000 0.870 639 R HN 0.402 nan 8.270 nan 0.000 0.451 640 N N 0.817 119.559 118.700 0.070 0.000 2.314 640 N HA 0.014 4.753 4.740 -0.001 0.000 0.200 640 N C -0.146 175.403 175.510 0.065 0.000 1.135 640 N CA 0.004 53.075 53.050 0.036 0.000 0.835 640 N CB 0.115 38.607 38.487 0.009 0.000 0.989 640 N HN 0.202 nan 8.380 nan 0.000 0.478 641 C N 2.069 121.461 119.300 0.153 0.000 2.596 641 C HA 0.077 4.536 4.460 -0.001 0.000 0.414 641 C C 1.828 176.810 174.990 -0.014 0.000 1.396 641 C CA -0.291 58.815 59.018 0.147 0.000 1.698 641 C CB 0.041 28.012 27.740 0.385 0.000 2.572 641 C HN 0.364 nan 8.230 nan 0.000 0.604 642 R N 3.124 123.563 120.500 -0.101 0.000 2.240 642 R HA 0.012 4.351 4.340 -0.001 0.000 0.203 642 R C 1.767 177.986 176.300 -0.135 0.000 1.011 642 R CA 0.993 57.020 56.100 -0.122 0.000 1.007 642 R CB -0.836 29.371 30.300 -0.155 0.000 0.911 642 R HN 0.833 nan 8.270 nan 0.000 0.468 643 T N 1.623 116.066 114.554 -0.186 0.000 3.100 643 T HA -0.052 4.298 4.350 -0.001 0.000 0.253 643 T C 1.619 176.258 174.700 -0.103 0.000 1.118 643 T CA 0.380 62.330 62.100 -0.251 0.000 1.058 643 T CB 0.106 68.612 68.868 -0.603 0.000 0.953 643 T HN 0.436 nan 8.240 nan 0.000 0.515 644 Q N 1.687 121.459 119.800 -0.046 0.000 2.515 644 Q HA 0.017 4.357 4.340 -0.001 0.000 0.212 644 Q C 1.810 177.808 176.000 -0.003 0.000 0.970 644 Q CA 0.645 56.428 55.803 -0.033 0.000 0.941 644 Q CB -0.726 27.699 28.738 -0.520 0.000 0.998 644 Q HN 0.542 nan 8.270 nan 0.000 0.518 645 V N -2.295 117.617 119.914 -0.004 0.000 3.573 645 V HA 0.164 4.283 4.120 -0.001 0.000 0.270 645 V C 0.301 176.421 176.094 0.042 0.000 1.221 645 V CA 0.041 62.351 62.300 0.017 0.000 1.163 645 V CB -0.601 31.223 31.823 0.001 0.000 0.847 645 V HN 0.110 nan 8.190 nan 0.000 0.468 646 K N 0.705 121.144 120.400 0.065 0.000 2.213 646 K HA 0.700 5.019 4.320 -0.001 0.000 0.270 646 K C 1.230 177.907 176.600 0.128 0.000 1.002 646 K CA 0.205 56.548 56.287 0.092 0.000 0.868 646 K CB 1.859 34.416 32.500 0.096 0.000 1.093 646 K HN 0.171 nan 8.250 nan 0.000 0.454 647 A N 2.283 125.166 122.820 0.106 0.000 1.917 647 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 647 A C 2.010 179.628 177.584 0.056 0.000 1.182 647 A CA 2.017 54.103 52.037 0.082 0.000 0.633 647 A CB -0.754 18.294 19.000 0.079 0.000 0.819 647 A HN 0.956 nan 8.150 nan 0.000 0.448 648 H N -1.881 117.205 119.070 0.028 0.000 2.321 648 H HA -0.204 4.352 4.556 -0.001 0.000 0.300 648 H C 2.032 177.385 175.328 0.041 0.000 1.087 648 H CA 2.297 58.350 56.048 0.009 0.000 1.319 648 H CB -0.303 29.480 29.762 0.035 0.000 1.379 648 H HN 0.701 nan 8.280 nan 0.000 0.501 649 H N -0.272 118.880 119.070 0.136 0.000 2.353 649 H HA -0.018 4.538 4.556 -0.001 0.000 0.300 649 H C 2.206 177.650 175.328 0.193 0.000 1.090 649 H CA 1.806 57.987 56.048 0.222 0.000 1.327 649 H CB -0.436 29.500 29.762 0.291 0.000 1.383 649 H HN 0.466 nan 8.280 nan 0.000 0.508 650 A N 0.600 123.498 122.820 0.129 0.000 1.933 650 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 650 A C 2.532 179.982 177.584 -0.224 0.000 1.175 650 A CA 1.719 53.795 52.037 0.066 0.000 0.628 650 A CB -0.793 18.256 19.000 0.081 0.000 0.814 650 A HN 0.658 nan 8.150 nan 0.000 0.444 651 M N -0.792 118.472 119.600 -0.561 0.000 2.200 651 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 651 M C 2.078 178.019 176.300 -0.599 0.000 1.066 651 M CA 2.203 56.863 55.300 -1.066 0.000 1.127 651 M CB -0.134 31.954 32.600 -0.853 0.000 1.379 651 M HN 0.393 nan 8.290 nan 0.000 0.420 652 K N -0.216 119.863 120.400 -0.534 0.000 2.103 652 K HA -0.009 4.310 4.320 -0.001 0.000 0.204 652 K C -0.481 175.715 176.600 -0.673 0.000 1.052 652 K CA 0.711 56.610 56.287 -0.647 0.000 0.945 652 K CB 0.154 32.145 32.500 -0.848 0.000 0.722 652 K HN 0.269 nan 8.250 nan 0.000 0.443 653 F N 0.774 120.555 119.950 -0.282 0.000 2.538 653 F HA 0.241 4.767 4.527 -0.001 0.000 0.325 653 F C -0.016 175.656 175.800 -0.214 0.000 1.066 653 F CA -1.435 56.394 58.000 -0.284 0.000 0.946 653 F CB 1.103 39.822 39.000 -0.468 0.000 1.199 653 F HN -0.064 nan 8.300 nan 0.000 0.473 654 N N 0.593 119.305 118.700 0.020 0.000 2.488 654 N HA 0.139 4.878 4.740 -0.001 0.000 0.274 654 N C -0.481 174.951 175.510 -0.129 0.000 1.111 654 N CA 0.059 53.119 53.050 0.017 0.000 0.974 654 N CB 0.414 38.916 38.487 0.025 0.000 1.089 654 N HN 0.568 nan 8.380 nan 0.000 0.465 655 H N 2.484 121.636 119.070 0.137 0.000 2.674 655 H HA 0.343 4.898 4.556 -0.001 0.000 0.274 655 H C -0.348 175.084 175.328 0.174 0.000 1.121 655 H CA -0.280 55.858 56.048 0.151 0.000 1.132 655 H CB 0.413 30.279 29.762 0.174 0.000 1.606 655 H HN 0.458 nan 8.280 nan 0.000 0.558 656 I N 2.866 123.549 120.570 0.189 0.000 2.204 656 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 656 I C 0.308 176.488 176.117 0.105 0.000 1.153 656 I CA -0.313 61.059 61.300 0.121 0.000 1.546 656 I CB -1.737 36.216 38.000 -0.079 0.000 1.490 656 I HN 0.349 nan 8.210 nan 0.000 0.697 657 C N 2.080 121.489 119.300 0.181 0.000 3.275 657 C HA 0.599 5.058 4.460 -0.001 0.000 0.340 657 C C -0.392 174.653 174.990 0.091 0.000 1.366 657 C CA -0.910 58.165 59.018 0.095 0.000 1.227 657 C CB 2.202 29.951 27.740 0.016 0.000 1.512 657 C HN 0.471 nan 8.230 nan 0.000 0.461 658 E N 0.482 120.698 120.200 0.026 0.000 2.250 658 E HA 0.433 4.783 4.350 -0.001 0.000 0.265 658 E C -0.398 176.160 176.600 -0.070 0.000 1.033 658 E CA -0.356 56.038 56.400 -0.010 0.000 0.888 658 E CB 0.950 30.636 29.700 -0.022 0.000 1.151 658 E HN 0.763 nan 8.360 nan 0.000 0.412 659 Q N 0.737 120.491 119.800 -0.075 0.000 2.308 659 Q HA -0.040 4.299 4.340 -0.001 0.000 0.313 659 Q C -0.821 175.002 176.000 -0.295 0.000 1.075 659 Q CA 0.734 56.447 55.803 -0.151 0.000 0.995 659 Q CB 0.098 28.794 28.738 -0.071 0.000 1.107 659 Q HN 0.270 nan 8.270 nan 0.000 0.380 660 T N 6.132 120.339 114.554 -0.579 0.000 2.799 660 T HA 0.208 4.557 4.350 -0.001 0.000 0.296 660 T C 0.577 174.921 174.700 -0.593 0.000 0.947 660 T CA -0.210 61.483 62.100 -0.678 0.000 1.141 660 T CB 0.491 68.691 68.868 -1.113 0.000 0.891 660 T HN 0.593 nan 8.240 nan 0.000 0.533 661 R N 1.900 122.191 120.500 -0.347 0.000 1.758 661 R HA 0.342 4.681 4.340 -0.001 0.000 0.141 661 R C 0.113 176.199 176.300 -0.358 0.000 2.075 661 R CA -0.188 55.700 56.100 -0.354 0.000 1.687 661 R CB -0.057 30.070 30.300 -0.289 0.000 1.239 661 R HN 0.393 nan 8.270 nan 0.000 0.477 662 F N 1.895 121.810 119.950 -0.057 0.000 2.368 662 F HA 0.236 4.763 4.527 -0.001 0.000 0.315 662 F C 1.357 177.137 175.800 -0.034 0.000 1.145 662 F CA -0.238 57.745 58.000 -0.029 0.000 1.095 662 F CB 0.063 39.051 39.000 -0.019 0.000 1.286 662 F HN 0.274 nan 8.300 nan 0.000 0.530 663 K N 0.000 120.533 120.400 0.222 0.000 2.780 663 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 663 K CA 0.000 56.353 56.287 0.110 0.000 0.838 663 K CB 0.000 32.552 32.500 0.087 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543