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 2xoy_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 NHICEQTRF 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 0.000 177.338 177.300 0.063 0.000 1.155 424 P CA 0.000 63.131 63.100 0.051 0.000 0.800 424 P CB 0.000 31.712 31.700 0.020 0.000 0.726 425 Y N 1.816 122.101 120.300 -0.025 0.000 2.316 425 Y HA 0.580 5.129 4.550 -0.001 0.000 0.331 425 Y C -0.490 175.368 175.900 -0.069 0.000 1.083 425 Y CA 0.043 58.121 58.100 -0.037 0.000 1.206 425 Y CB 0.973 39.417 38.460 -0.028 0.000 1.195 425 Y HN 0.185 nan 8.280 nan 0.000 0.497 426 V N 7.001 126.591 119.914 -0.540 0.000 2.577 426 V HA 0.420 4.540 4.120 -0.001 0.000 0.303 426 V C -1.187 174.596 176.094 -0.518 0.000 1.042 426 V CA -0.893 61.150 62.300 -0.429 0.000 0.872 426 V CB 1.751 33.276 31.823 -0.495 0.000 0.998 426 V HN 0.519 nan 8.190 nan 0.000 0.423 427 V N 4.921 124.677 119.914 -0.264 0.000 2.443 427 V HA 0.508 4.628 4.120 -0.001 0.000 0.293 427 V C 0.037 176.084 176.094 -0.080 0.000 1.021 427 V CA -0.449 61.755 62.300 -0.160 0.000 0.848 427 V CB 1.622 33.438 31.823 -0.012 0.000 0.998 427 V HN 1.131 nan 8.190 nan 0.000 0.424 428 C N 4.591 123.884 119.300 -0.011 0.000 2.710 428 C HA 0.588 5.047 4.460 -0.001 0.000 0.367 428 C C 1.814 176.897 174.990 0.155 0.000 1.315 428 C CA -0.759 58.351 59.018 0.153 0.000 1.764 428 C CB 1.659 29.641 27.740 0.403 0.000 2.182 428 C HN 0.897 nan 8.230 nan 0.000 0.491 429 R N -0.087 120.487 120.500 0.124 0.000 2.139 429 R HA -0.126 4.214 4.340 -0.001 0.000 0.243 429 R C 1.720 178.105 176.300 0.142 0.000 1.145 429 R CA 1.913 57.988 56.100 -0.041 0.000 0.976 429 R CB -0.204 29.768 30.300 -0.547 0.000 0.866 429 R HN 0.752 nan 8.270 nan 0.000 0.449 430 Q N -0.866 119.159 119.800 0.375 0.000 2.198 430 Q HA 0.139 4.479 4.340 -0.001 0.000 0.209 430 Q C -0.311 175.824 176.000 0.225 0.000 0.848 430 Q CA -0.476 55.535 55.803 0.348 0.000 0.974 430 Q CB 0.957 30.022 28.738 0.546 0.000 1.115 430 Q HN 0.195 nan 8.270 nan 0.000 0.494 431 C N 3.530 122.936 119.300 0.178 0.000 2.637 431 C HA 0.233 4.692 4.460 -0.001 0.000 0.418 431 C C -1.606 173.373 174.990 -0.018 0.000 1.319 431 C CA -1.245 57.816 59.018 0.071 0.000 1.949 431 C CB 0.058 27.811 27.740 0.021 0.000 2.639 431 C HN 0.344 nan 8.230 nan 0.000 0.594 432 P HA 0.060 nan 4.420 nan 0.000 0.269 432 P C 0.573 177.783 177.300 -0.149 0.000 1.215 432 P CA 0.239 63.279 63.100 -0.100 0.000 0.780 432 P CB 0.540 32.182 31.700 -0.097 0.000 0.898 433 E N 0.878 121.072 120.200 -0.010 0.000 2.265 433 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 433 E C 1.712 178.336 176.600 0.040 0.000 0.996 433 E CA 1.241 57.652 56.400 0.018 0.000 0.832 433 E CB -0.376 29.359 29.700 0.059 0.000 0.756 433 E HN 0.634 nan 8.360 nan 0.000 0.491 434 Y N -0.743 119.583 120.300 0.044 0.000 2.314 434 Y HA 0.084 4.633 4.550 -0.001 0.000 0.293 434 Y C 2.049 177.996 175.900 0.078 0.000 1.129 434 Y CA 0.512 58.642 58.100 0.049 0.000 1.201 434 Y CB -0.347 38.138 38.460 0.041 0.000 0.999 434 Y HN -0.180 nan 8.280 nan 0.000 0.541 435 R N 0.846 121.027 120.500 -0.532 0.000 2.075 435 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 435 R C 2.278 178.586 176.300 0.013 0.000 1.126 435 R CA 1.020 56.971 56.100 -0.250 0.000 0.963 435 R CB -0.396 29.672 30.300 -0.388 0.000 0.858 435 R HN 0.399 nan 8.270 nan 0.000 0.435 436 R N 0.771 121.253 120.500 -0.031 0.000 2.103 436 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 436 R C 2.008 178.334 176.300 0.043 0.000 1.132 436 R CA 1.432 57.545 56.100 0.022 0.000 0.925 436 R CB -0.279 30.025 30.300 0.006 0.000 0.842 436 R HN 0.268 nan 8.270 nan 0.000 0.430 437 Q N -0.550 119.276 119.800 0.044 0.000 2.364 437 Q HA 0.004 4.344 4.340 -0.001 0.000 0.207 437 Q C 1.683 177.701 176.000 0.030 0.000 0.970 437 Q CA 1.105 56.932 55.803 0.039 0.000 0.888 437 Q CB -0.056 28.713 28.738 0.052 0.000 0.951 437 Q HN 0.328 nan 8.270 nan 0.000 0.469 438 A N 0.570 123.420 122.820 0.050 0.000 2.081 438 A HA 0.350 4.669 4.320 -0.001 0.000 0.214 438 A C 1.261 178.758 177.584 -0.144 0.000 1.158 438 A CA 0.546 52.589 52.037 0.010 0.000 0.724 438 A CB -0.148 18.917 19.000 0.109 0.000 0.826 438 A HN 0.276 nan 8.150 nan 0.000 0.463 439 A N 0.104 122.847 122.820 -0.130 0.000 2.409 439 A HA 0.411 4.731 4.320 -0.001 0.000 0.246 439 A C 0.128 177.586 177.584 -0.211 0.000 1.099 439 A CA -0.277 51.584 52.037 -0.293 0.000 0.789 439 A CB 0.068 19.050 19.000 -0.031 0.000 1.053 439 A HN 0.413 nan 8.150 nan 0.000 0.503 440 Q N 0.349 120.016 119.800 -0.220 0.000 2.337 440 Q HA 0.294 4.633 4.340 -0.001 0.000 0.270 440 Q C -2.102 173.855 176.000 -0.071 0.000 1.002 440 Q CA -1.036 54.690 55.803 -0.129 0.000 0.888 440 Q CB -0.444 28.226 28.738 -0.112 0.000 1.222 440 Q HN 0.439 nan 8.270 nan 0.000 0.400 441 P HA 0.224 nan 4.420 nan 0.000 0.274 441 P C -2.167 175.117 177.300 -0.026 0.000 1.231 441 P CA -0.962 62.119 63.100 -0.033 0.000 0.790 441 P CB -0.298 31.385 31.700 -0.028 0.000 0.951 442 P HA 0.125 nan 4.420 nan 0.000 0.272 442 P C -0.192 177.099 177.300 -0.014 0.000 1.230 442 P CA 0.148 63.239 63.100 -0.014 0.000 0.788 442 P CB 0.081 31.776 31.700 -0.010 0.000 0.949 443 H N -0.801 118.262 119.070 -0.013 0.000 2.683 443 H HA 0.379 4.934 4.556 -0.001 0.000 0.339 443 H C -0.018 175.304 175.328 -0.010 0.000 1.081 443 H CA -0.607 55.434 56.048 -0.012 0.000 1.432 443 H CB -0.052 29.704 29.762 -0.011 0.000 1.462 443 H HN 0.634 nan 8.280 nan 0.000 0.557 444 C N 5.263 124.557 119.300 -0.009 0.000 2.322 444 C HA 0.501 4.961 4.460 -0.001 0.000 0.324 444 C C -1.075 173.911 174.990 -0.007 0.000 1.284 444 C CA -1.307 57.706 59.018 -0.008 0.000 1.606 444 C CB 0.213 27.948 27.740 -0.007 0.000 2.251 444 C HN 1.093 nan 8.230 nan 0.000 0.502 474 Y N 0.844 121.196 120.300 0.086 0.000 2.546 474 Y HA 0.261 4.811 4.550 -0.001 0.000 0.351 474 Y C -0.004 175.958 175.900 0.104 0.000 1.266 474 Y CA 0.740 58.901 58.100 0.102 0.000 1.487 474 Y CB 0.627 39.179 38.460 0.154 0.000 1.365 474 Y HN -0.242 nan 8.280 nan 0.000 0.642 475 V N 3.113 122.759 119.914 -0.448 0.000 2.697 475 V HA 0.109 4.228 4.120 -0.001 0.000 0.300 475 V C -1.044 174.772 176.094 -0.463 0.000 1.115 475 V CA -1.385 60.760 62.300 -0.258 0.000 0.912 475 V CB 1.193 32.938 31.823 -0.130 0.000 1.024 475 V HN 0.931 nan 8.190 nan 0.000 0.431 476 C N 7.810 127.007 119.300 -0.171 0.000 2.634 476 C HA 0.307 4.766 4.460 -0.001 0.000 0.418 476 C C -1.217 173.723 174.990 -0.084 0.000 1.373 476 C CA -0.567 58.384 59.018 -0.112 0.000 1.756 476 C CB -0.544 27.217 27.740 0.035 0.000 2.589 476 C HN 0.664 nan 8.230 nan 0.000 0.602 477 P HA 0.291 nan 4.420 nan 0.000 0.279 477 P C 0.953 178.281 177.300 0.046 0.000 1.276 477 P CA -0.284 62.810 63.100 -0.009 0.000 0.801 477 P CB 0.448 32.133 31.700 -0.025 0.000 1.127 478 L N 0.141 121.409 121.223 0.074 0.000 2.083 478 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 478 L C 2.134 179.035 176.870 0.051 0.000 1.083 478 L CA 2.480 57.371 54.840 0.085 0.000 0.752 478 L CB -2.159 39.948 42.059 0.080 0.000 0.899 478 L HN 0.597 nan 8.230 nan 0.000 0.433 479 Q N 0.917 120.737 119.800 0.033 0.000 2.212 479 Q HA 0.268 4.607 4.340 -0.001 0.000 0.213 479 Q C 0.483 176.490 176.000 0.011 0.000 0.874 479 Q CA 0.308 56.124 55.803 0.022 0.000 0.965 479 Q CB -0.731 28.017 28.738 0.017 0.000 1.074 479 Q HN 0.626 nan 8.270 nan 0.000 0.473 480 G N 0.718 109.523 108.800 0.008 0.000 2.353 480 G HA2 0.408 4.368 3.960 -0.001 0.000 0.284 480 G HA3 0.408 4.368 3.960 -0.001 0.000 0.284 480 G C -0.691 174.177 174.900 -0.053 0.000 1.172 480 G CA -0.271 44.812 45.100 -0.028 0.000 0.854 480 G HN 0.213 nan 8.290 nan 0.000 0.485 481 S N 0.574 116.215 115.700 -0.098 0.000 2.693 481 S HA 0.566 5.036 4.470 -0.001 0.000 0.276 481 S C -0.605 173.849 174.600 -0.242 0.000 1.192 481 S CA -0.442 57.718 58.200 -0.067 0.000 0.994 481 S CB 0.977 64.146 63.200 -0.052 0.000 1.012 481 S HN 0.707 nan 8.310 nan 0.000 0.550 482 H N -0.571 118.463 119.070 -0.060 0.000 2.690 482 H HA 0.711 5.266 4.556 -0.001 0.000 0.368 482 H C -0.315 174.963 175.328 -0.083 0.000 1.150 482 H CA -0.401 55.603 56.048 -0.074 0.000 1.174 482 H CB 1.491 31.226 29.762 -0.045 0.000 1.684 482 H HN 0.728 nan 8.280 nan 0.000 0.538 483 A N 2.381 125.193 122.820 -0.013 0.000 2.354 483 A HA 0.649 4.969 4.320 -0.001 0.000 0.321 483 A C -1.053 176.518 177.584 -0.022 0.000 1.125 483 A CA -0.788 51.221 52.037 -0.047 0.000 0.799 483 A CB 0.939 19.869 19.000 -0.117 0.000 1.293 483 A HN 0.620 nan 8.150 nan 0.000 0.452 484 L N 1.370 122.578 121.223 -0.023 0.000 2.265 484 L HA 0.262 4.601 4.340 -0.001 0.000 0.289 484 L C 0.257 177.095 176.870 -0.053 0.000 1.033 484 L CA -0.591 54.255 54.840 0.009 0.000 0.814 484 L CB 1.112 43.198 42.059 0.045 0.000 1.203 484 L HN 0.840 nan 8.230 nan 0.000 0.423 485 C N 3.116 122.398 119.300 -0.029 0.000 2.523 485 C HA -0.046 4.413 4.460 -0.001 0.000 0.406 485 C C 1.958 176.824 174.990 -0.207 0.000 1.449 485 C CA 0.028 58.980 59.018 -0.110 0.000 1.588 485 C CB -0.017 27.742 27.740 0.031 0.000 2.514 485 C HN 0.950 nan 8.230 nan 0.000 0.606 486 T N 4.179 118.419 114.554 -0.523 0.000 2.962 486 T HA -0.136 4.214 4.350 -0.001 0.000 0.270 486 T C 1.653 176.144 174.700 -0.347 0.000 1.088 486 T CA 1.664 63.475 62.100 -0.482 0.000 1.127 486 T CB -0.125 68.172 68.868 -0.952 0.000 0.883 486 T HN 0.963 nan 8.240 nan 0.000 0.493 487 C N 0.737 119.864 119.300 -0.288 0.000 2.543 487 C HA 0.108 4.568 4.460 -0.001 0.000 0.289 487 C C 3.029 177.639 174.990 -0.634 0.000 1.368 487 C CA 0.476 59.331 59.018 -0.272 0.000 1.778 487 C CB -1.083 26.684 27.740 0.046 0.000 2.155 487 C HN 0.742 nan 8.230 nan 0.000 0.529 488 C N -1.237 117.835 119.300 -0.379 0.000 2.673 488 C HA 0.485 4.945 4.460 -0.001 0.000 0.264 488 C C 1.586 176.463 174.990 -0.189 0.000 1.304 488 C CA 0.257 59.096 59.018 -0.299 0.000 1.727 488 C CB -1.832 25.883 27.740 -0.043 0.000 1.932 488 C HN 0.650 nan 8.230 nan 0.000 0.563 489 F N -1.070 118.894 119.950 0.022 0.000 2.619 489 F HA -0.152 4.375 4.527 -0.001 0.000 0.425 489 F C 0.750 176.568 175.800 0.030 0.000 0.575 489 F CA 1.113 59.117 58.000 0.008 0.000 1.289 489 F CB -2.147 36.854 39.000 0.002 0.000 1.859 489 F HN 0.323 nan 8.300 nan 0.000 0.280 490 Q N 2.591 122.515 119.800 0.206 0.000 2.312 490 Q HA 0.378 4.718 4.340 -0.001 0.000 0.236 490 Q C -2.086 174.035 176.000 0.202 0.000 0.965 490 Q CA -1.520 54.397 55.803 0.191 0.000 0.894 490 Q CB 0.365 29.218 28.738 0.192 0.000 1.225 490 Q HN 0.055 nan 8.270 nan 0.000 0.478 491 P HA 0.238 nan 4.420 nan 0.000 0.285 491 P C -0.748 176.758 177.300 0.343 0.000 1.259 491 P CA -0.146 63.077 63.100 0.204 0.000 0.794 491 P CB 0.750 32.520 31.700 0.116 0.000 0.940 492 M N 2.033 121.714 119.600 0.136 0.000 2.619 492 M HA 0.654 5.134 4.480 -0.001 0.000 0.297 492 M C -2.960 173.198 176.300 -0.236 0.000 1.229 492 M CA -2.956 52.233 55.300 -0.185 0.000 0.860 492 M CB 2.513 34.691 32.600 -0.704 0.000 1.741 492 M HN -0.041 nan 8.290 nan 0.000 0.462 493 P HA 0.013 nan 4.420 nan 0.000 0.267 493 P C -1.138 175.855 177.300 -0.511 0.000 1.205 493 P CA 0.327 63.120 63.100 -0.512 0.000 0.765 493 P CB 0.366 31.866 31.700 -0.333 0.000 0.828 494 D N 3.890 124.071 120.400 -0.365 0.000 2.374 494 D HA 0.051 4.691 4.640 -0.001 0.000 0.240 494 D C 0.422 176.557 176.300 -0.276 0.000 1.229 494 D CA -0.058 53.767 54.000 -0.293 0.000 0.895 494 D CB 0.179 40.871 40.800 -0.179 0.000 1.046 494 D HN 0.257 nan 8.370 nan 0.000 0.498 495 R N 2.907 123.201 120.500 -0.343 0.000 2.613 495 R HA 0.207 4.547 4.340 -0.001 0.000 0.361 495 R C 1.553 177.736 176.300 -0.195 0.000 1.072 495 R CA -0.292 55.639 56.100 -0.282 0.000 1.089 495 R CB 0.671 30.725 30.300 -0.410 0.000 1.343 495 R HN 0.193 nan 8.270 nan 0.000 0.571 496 R N 0.226 120.624 120.500 -0.170 0.000 2.081 496 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 496 R C 1.947 178.201 176.300 -0.078 0.000 1.131 496 R CA 1.370 57.402 56.100 -0.114 0.000 0.960 496 R CB -0.376 29.865 30.300 -0.098 0.000 0.856 496 R HN -0.021 nan 8.270 nan 0.000 0.436 497 V N 1.212 121.082 119.914 -0.072 0.000 2.358 497 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 497 V C 2.347 178.416 176.094 -0.042 0.000 1.047 497 V CA 2.010 64.281 62.300 -0.048 0.000 1.035 497 V CB -0.566 31.232 31.823 -0.041 0.000 0.658 497 V HN 0.409 nan 8.190 nan 0.000 0.452 498 E N 0.857 121.026 120.200 -0.051 0.000 2.077 498 E HA -0.299 4.050 4.350 -0.001 0.000 0.193 498 E C 2.439 179.017 176.600 -0.036 0.000 0.989 498 E CA 1.573 57.950 56.400 -0.038 0.000 0.800 498 E CB -0.175 29.499 29.700 -0.042 0.000 0.746 498 E HN 0.513 nan 8.360 nan 0.000 0.452 499 R N 0.604 121.074 120.500 -0.051 0.000 2.159 499 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 499 R C 1.962 178.248 176.300 -0.024 0.000 1.131 499 R CA 1.715 57.792 56.100 -0.037 0.000 0.982 499 R CB -0.066 30.206 30.300 -0.046 0.000 0.868 499 R HN 0.294 nan 8.270 nan 0.000 0.453 500 E N -0.539 119.645 120.200 -0.025 0.000 2.171 500 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 500 E C 1.031 177.624 176.600 -0.011 0.000 0.997 500 E CA 1.536 57.926 56.400 -0.017 0.000 0.810 500 E CB 0.017 29.706 29.700 -0.018 0.000 0.738 500 E HN 0.539 nan 8.360 nan 0.000 0.467 501 Q N 1.242 121.036 119.800 -0.010 0.000 2.318 501 Q HA 0.216 4.556 4.340 -0.001 0.000 0.371 501 Q C -0.697 175.301 176.000 -0.002 0.000 0.896 501 Q CA -0.111 55.690 55.803 -0.004 0.000 1.134 501 Q CB 0.561 29.298 28.738 -0.003 0.000 1.329 501 Q HN 0.094 nan 8.270 nan 0.000 0.413 502 D N -0.519 119.879 120.400 -0.004 0.000 2.926 502 D HA 0.144 4.783 4.640 -0.001 0.000 0.234 502 D C -2.660 173.638 176.300 -0.003 0.000 1.434 502 D CA -1.015 52.985 54.000 -0.001 0.000 0.951 502 D CB 1.439 42.240 40.800 0.002 0.000 1.500 502 D HN 0.110 nan 8.370 nan 0.000 0.558 503 P HA -0.017 nan 4.420 nan 0.000 0.236 503 P C 1.449 178.750 177.300 0.002 0.000 1.172 503 P CA 0.813 63.913 63.100 -0.000 0.000 0.759 503 P CB 0.064 31.766 31.700 0.002 0.000 0.843 504 R N -0.218 120.284 120.500 0.003 0.000 2.189 504 R HA 0.020 4.359 4.340 -0.001 0.000 0.223 504 R C 1.103 177.406 176.300 0.004 0.000 1.092 504 R CA 0.913 57.016 56.100 0.005 0.000 0.989 504 R CB -1.575 28.731 30.300 0.009 0.000 0.876 504 R HN 0.141 nan 8.270 nan 0.000 0.457 505 V N 1.368 121.283 119.914 0.002 0.000 2.614 505 V HA 0.521 4.640 4.120 -0.001 0.000 0.291 505 V C 1.020 177.125 176.094 0.019 0.000 1.049 505 V CA -0.995 61.308 62.300 0.006 0.000 1.038 505 V CB 0.914 32.725 31.823 -0.021 0.000 0.980 505 V HN 0.631 nan 8.190 nan 0.000 0.481 506 A N 7.246 130.096 122.820 0.049 0.000 2.462 506 A HA 0.489 4.809 4.320 -0.001 0.000 0.243 506 A C -2.155 175.468 177.584 0.065 0.000 1.076 506 A CA -1.037 51.035 52.037 0.058 0.000 0.773 506 A CB -0.386 18.647 19.000 0.055 0.000 1.010 506 A HN 0.724 nan 8.150 nan 0.000 0.493 507 P HA 0.133 nan 4.420 nan 0.000 0.266 507 P C -0.311 177.008 177.300 0.032 0.000 1.195 507 P CA 0.385 63.501 63.100 0.026 0.000 0.768 507 P CB 0.387 32.108 31.700 0.034 0.000 0.838 508 Q N 0.671 120.466 119.800 -0.008 0.000 2.084 508 Q HA 0.125 4.465 4.340 -0.001 0.000 0.230 508 Q C -0.133 175.889 176.000 0.035 0.000 0.806 508 Q CA -0.177 55.608 55.803 -0.029 0.000 1.083 508 Q CB 0.617 29.240 28.738 -0.192 0.000 1.208 508 Q HN 0.535 nan 8.270 nan 0.000 0.462 509 Q N -1.294 118.555 119.800 0.081 0.000 2.435 509 Q HA 0.427 4.766 4.340 -0.001 0.000 0.282 509 Q C -1.007 175.078 176.000 0.141 0.000 1.020 509 Q CA -0.928 54.964 55.803 0.149 0.000 0.820 509 Q CB 1.304 30.081 28.738 0.064 0.000 1.436 509 Q HN 0.119 nan 8.270 nan 0.000 0.395 510 C N 1.460 120.883 119.300 0.206 0.000 2.653 510 C HA 0.591 5.050 4.460 -0.001 0.000 0.421 510 C C 1.390 176.400 174.990 0.033 0.000 1.334 510 C CA 0.540 59.595 59.018 0.061 0.000 1.885 510 C CB -0.417 27.347 27.740 0.039 0.000 2.645 510 C HN 0.898 nan 8.230 nan 0.000 0.601 511 A N 4.514 127.328 122.820 -0.009 0.000 2.302 511 A HA 0.308 4.628 4.320 -0.001 0.000 0.219 511 A C 1.167 178.732 177.584 -0.032 0.000 1.243 511 A CA 0.702 52.730 52.037 -0.015 0.000 0.856 511 A CB -0.112 18.876 19.000 -0.020 0.000 0.893 511 A HN 0.887 nan 8.150 nan 0.000 0.491 512 V N -1.489 118.404 119.914 -0.035 0.000 2.950 512 V HA -0.105 4.015 4.120 -0.001 0.000 0.231 512 V C 2.449 178.532 176.094 -0.018 0.000 1.205 512 V CA 1.219 63.491 62.300 -0.047 0.000 1.239 512 V CB -0.259 31.515 31.823 -0.083 0.000 1.050 512 V HN 0.792 nan 8.190 nan 0.000 0.498 513 C N -0.330 118.974 119.300 0.006 0.000 2.495 513 C HA 0.354 4.814 4.460 -0.001 0.000 0.275 513 C C 1.700 176.717 174.990 0.045 0.000 1.392 513 C CA 0.003 59.041 59.018 0.033 0.000 1.766 513 C CB -0.848 26.933 27.740 0.067 0.000 1.933 513 C HN 0.570 nan 8.230 nan 0.000 0.519 514 L N -1.410 119.846 121.223 0.056 0.000 4.950 514 L HA -0.188 4.152 4.340 -0.001 0.000 0.413 514 L C -0.164 176.738 176.870 0.054 0.000 1.020 514 L CA 0.481 55.348 54.840 0.045 0.000 1.239 514 L CB -2.097 39.972 42.059 0.016 0.000 2.004 514 L HN 0.441 nan 8.230 nan 0.000 0.658 515 Q N 0.783 120.644 119.800 0.101 0.000 2.368 515 Q HA 0.449 4.789 4.340 -0.001 0.000 0.237 515 Q C -2.097 173.907 176.000 0.007 0.000 0.987 515 Q CA -1.509 54.309 55.803 0.025 0.000 0.896 515 Q CB 0.268 29.009 28.738 0.004 0.000 1.241 515 Q HN 0.033 nan 8.270 nan 0.000 0.485 516 P HA 0.502 nan 4.420 nan 0.000 0.293 516 P C -1.115 175.891 177.300 -0.489 0.000 1.291 516 P CA -0.398 62.587 63.100 -0.192 0.000 0.867 516 P CB 0.783 32.374 31.700 -0.181 0.000 1.074 517 F N -0.183 119.751 119.950 -0.026 0.000 2.608 517 F HA 0.210 4.736 4.527 -0.001 0.000 0.309 517 F C 1.240 177.050 175.800 0.016 0.000 1.103 517 F CA -0.574 57.431 58.000 0.008 0.000 0.954 517 F CB 1.220 40.239 39.000 0.031 0.000 1.267 517 F HN 0.400 nan 8.300 nan 0.000 0.444 518 C N -0.921 118.524 119.300 0.242 0.000 2.634 518 C HA 0.062 4.521 4.460 -0.001 0.000 0.268 518 C C 2.432 177.592 174.990 0.284 0.000 1.322 518 C CA 0.563 59.688 59.018 0.178 0.000 1.737 518 C CB -1.479 26.462 27.740 0.335 0.000 1.976 518 C HN 1.037 nan 8.230 nan 0.000 0.547 519 H N 1.296 120.504 119.070 0.229 0.000 2.319 519 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 519 H C 1.960 177.392 175.328 0.172 0.000 1.092 519 H CA 2.223 58.393 56.048 0.203 0.000 1.302 519 H CB -0.276 29.569 29.762 0.138 0.000 1.373 519 H HN 0.480 nan 8.280 nan 0.000 0.497 520 L N -0.997 120.314 121.223 0.147 0.000 2.217 520 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 520 L C 1.999 178.892 176.870 0.038 0.000 1.107 520 L CA 0.873 55.748 54.840 0.058 0.000 0.783 520 L CB -0.360 41.757 42.059 0.097 0.000 0.919 520 L HN 0.355 nan 8.230 nan 0.000 0.442 521 Y N 0.474 120.733 120.300 -0.067 0.000 2.163 521 Y HA -0.259 4.291 4.550 -0.001 0.000 0.288 521 Y C 1.582 177.468 175.900 -0.022 0.000 1.136 521 Y CA 1.851 59.859 58.100 -0.153 0.000 1.147 521 Y CB 0.144 38.376 38.460 -0.380 0.000 0.987 521 Y HN 0.383 nan 8.280 nan 0.000 0.509 522 W N -1.234 120.020 121.300 -0.077 0.000 1.197 522 W HA 0.580 5.240 4.660 -0.001 0.000 0.197 522 W C -0.013 176.447 176.519 -0.098 0.000 0.758 522 W CA -1.181 56.076 57.345 -0.147 0.000 1.092 522 W CB -0.631 28.782 29.460 -0.079 0.000 0.854 522 W HN 0.360 nan 8.180 nan 0.000 0.413 523 G N 1.607 110.535 108.800 0.214 0.000 3.445 523 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.680 523 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.680 523 G C -0.350 174.675 174.900 0.207 0.000 0.972 523 G CA -0.460 44.631 45.100 -0.016 0.000 0.798 523 G HN 0.861 nan 8.290 nan 0.000 0.461 524 C N 2.354 121.891 119.300 0.396 0.000 2.443 524 C HA 0.938 5.398 4.460 -0.001 0.000 0.369 524 C C 0.898 176.015 174.990 0.211 0.000 1.241 524 C CA 0.530 59.759 59.018 0.351 0.000 2.413 524 C CB 1.125 29.090 27.740 0.376 0.000 2.451 524 C HN 1.143 nan 8.230 nan 0.000 0.595 525 T N 4.522 119.135 114.554 0.099 0.000 3.143 525 T HA 0.581 4.930 4.350 -0.001 0.000 0.312 525 T C -0.927 173.771 174.700 -0.005 0.000 0.986 525 T CA -0.357 61.766 62.100 0.037 0.000 1.024 525 T CB 0.754 69.632 68.868 0.016 0.000 1.030 525 T HN 0.907 nan 8.240 nan 0.000 0.448 526 R N 1.606 122.083 120.500 -0.039 0.000 2.687 526 R HA 0.398 4.738 4.340 -0.001 0.000 0.265 526 R C -1.300 174.943 176.300 -0.096 0.000 1.048 526 R CA -0.565 55.495 56.100 -0.068 0.000 0.884 526 R CB 1.255 31.490 30.300 -0.108 0.000 1.258 526 R HN 0.555 nan 8.270 nan 0.000 0.469 527 T N 1.825 116.330 114.554 -0.081 0.000 2.751 527 T HA 0.365 4.714 4.350 -0.001 0.000 0.290 527 T C 1.001 175.604 174.700 -0.162 0.000 0.919 527 T CA 1.241 63.288 62.100 -0.089 0.000 1.136 527 T CB 0.830 69.669 68.868 -0.047 0.000 0.875 527 T HN 0.822 nan 8.240 nan 0.000 0.532 528 G N 2.080 110.729 108.800 -0.251 0.000 2.231 528 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.206 528 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.206 528 G C 0.550 174.951 174.900 -0.832 0.000 0.996 528 G CA -0.273 44.537 45.100 -0.483 0.000 0.645 528 G HN 0.844 nan 8.290 nan 0.000 0.498 529 C N 2.523 121.510 119.300 -0.522 0.000 2.442 529 C HA 0.677 5.137 4.460 -0.001 0.000 0.362 529 C C 1.618 176.372 174.990 -0.394 0.000 1.242 529 C CA -0.507 58.218 59.018 -0.489 0.000 1.741 529 C CB -1.525 26.063 27.740 -0.254 0.000 2.378 529 C HN 0.353 nan 8.230 nan 0.000 0.549 530 Y N 3.446 123.593 120.300 -0.256 0.000 2.490 530 Y HA 0.288 4.837 4.550 -0.001 0.000 0.281 530 Y C 1.731 177.504 175.900 -0.212 0.000 1.174 530 Y CA 0.465 58.454 58.100 -0.184 0.000 1.295 530 Y CB -0.594 37.766 38.460 -0.167 0.000 1.062 530 Y HN 0.994 nan 8.280 nan 0.000 0.522 531 G N -0.295 108.334 108.800 -0.285 0.000 2.551 531 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.604 531 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.604 531 G C 0.248 174.875 174.900 -0.454 0.000 1.116 531 G CA -0.634 44.022 45.100 -0.741 0.000 1.285 531 G HN 0.452 nan 8.290 nan 0.000 0.586 532 C N 0.123 119.180 119.300 -0.406 0.000 2.539 532 C HA 0.653 5.112 4.460 -0.001 0.000 0.271 532 C C 0.667 175.518 174.990 -0.232 0.000 1.412 532 C CA -0.484 58.418 59.018 -0.193 0.000 1.729 532 C CB -1.350 26.358 27.740 -0.055 0.000 1.739 532 C HN 0.978 nan 8.230 nan 0.000 0.570 533 L N 0.869 122.042 121.223 -0.084 0.000 2.493 533 L HA 0.801 5.141 4.340 -0.001 0.000 0.265 533 L C -0.656 176.261 176.870 0.079 0.000 0.954 533 L CA 0.061 54.876 54.840 -0.040 0.000 0.844 533 L CB 1.742 43.816 42.059 0.026 0.000 1.302 533 L HN 0.342 nan 8.230 nan 0.000 0.405 534 A N 4.360 127.210 122.820 0.050 0.000 2.599 534 A HA 0.811 5.130 4.320 -0.001 0.000 0.294 534 A C -3.070 174.570 177.584 0.093 0.000 1.055 534 A CA -1.139 50.955 52.037 0.095 0.000 0.683 534 A CB 1.207 20.276 19.000 0.115 0.000 1.278 534 A HN 0.385 nan 8.150 nan 0.000 0.412 535 P HA 0.063 nan 4.420 nan 0.000 0.264 535 P C 0.772 178.191 177.300 0.199 0.000 1.183 535 P CA 0.021 63.194 63.100 0.121 0.000 0.763 535 P CB 0.166 31.922 31.700 0.092 0.000 0.807 536 F N 4.043 124.009 119.950 0.027 0.000 2.115 536 F HA -0.269 4.257 4.527 -0.001 0.000 0.300 536 F C 1.941 177.780 175.800 0.065 0.000 1.092 536 F CA 1.631 59.654 58.000 0.039 0.000 1.245 536 F CB -1.098 37.927 39.000 0.041 0.000 0.995 536 F HN 0.408 nan 8.300 nan 0.000 0.481 537 C N -0.789 118.548 119.300 0.061 0.000 2.456 537 C HA 0.054 4.513 4.460 -0.001 0.000 0.279 537 C C 1.903 176.895 174.990 0.004 0.000 1.427 537 C CA 0.709 59.680 59.018 -0.077 0.000 1.778 537 C CB -1.628 26.076 27.740 -0.059 0.000 1.842 537 C HN 0.518 nan 8.230 nan 0.000 0.531 538 E N -0.040 120.203 120.200 0.072 0.000 2.526 538 E HA 0.271 4.621 4.350 -0.001 0.000 0.208 538 E C 0.119 176.796 176.600 0.128 0.000 0.997 538 E CA -0.471 55.976 56.400 0.079 0.000 0.961 538 E CB 0.335 30.076 29.700 0.069 0.000 1.030 538 E HN 0.522 nan 8.360 nan 0.000 0.483 539 L N 2.423 123.752 121.223 0.177 0.000 2.499 539 L HA 0.053 4.392 4.340 -0.001 0.000 0.273 539 L C -0.408 176.585 176.870 0.206 0.000 1.195 539 L CA 0.110 55.063 54.840 0.187 0.000 0.882 539 L CB 0.375 42.577 42.059 0.239 0.000 1.133 539 L HN -0.054 nan 8.230 nan 0.000 0.483 540 N N 6.352 125.153 118.700 0.168 0.000 2.402 540 N HA 0.134 4.874 4.740 -0.001 0.000 0.252 540 N C 0.598 176.145 175.510 0.060 0.000 1.118 540 N CA -0.027 53.124 53.050 0.168 0.000 0.945 540 N CB 1.149 39.712 38.487 0.127 0.000 1.147 540 N HN 0.702 nan 8.380 nan 0.000 0.495 541 L N 1.012 122.118 121.223 -0.195 0.000 2.567 541 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 541 L C 1.044 177.549 176.870 -0.609 0.000 1.119 541 L CA -0.040 54.529 54.840 -0.452 0.000 0.871 541 L CB -0.365 41.007 42.059 -1.145 0.000 1.036 541 L HN 0.699 nan 8.230 nan 0.000 0.459 542 G N 0.122 108.414 108.800 -0.847 0.000 2.690 542 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.686 542 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.686 542 G C -0.251 174.308 174.900 -0.568 0.000 1.277 542 G CA -0.416 43.908 45.100 -1.292 0.000 0.799 542 G HN 0.087 nan 8.290 nan 0.000 0.613 543 D N 0.107 120.308 120.400 -0.332 0.000 2.310 543 D HA -0.004 4.636 4.640 -0.001 0.000 0.212 543 D C 1.971 178.223 176.300 -0.081 0.000 0.965 543 D CA 1.102 55.061 54.000 -0.068 0.000 0.879 543 D CB 0.142 40.935 40.800 -0.011 0.000 0.921 543 D HN 0.519 nan 8.370 nan 0.000 0.510 544 K N 0.055 120.367 120.400 -0.147 0.000 2.498 544 K HA 0.090 4.410 4.320 -0.001 0.000 0.207 544 K C 1.414 177.946 176.600 -0.113 0.000 1.033 544 K CA -0.133 56.111 56.287 -0.072 0.000 1.138 544 K CB 0.388 32.886 32.500 -0.003 0.000 0.860 544 K HN 0.193 nan 8.250 nan 0.000 0.490 545 C N -0.999 118.123 119.300 -0.297 0.000 2.449 545 C HA 0.078 4.538 4.460 -0.001 0.000 0.283 545 C C 1.729 176.652 174.990 -0.112 0.000 1.453 545 C CA -0.044 58.761 59.018 -0.354 0.000 1.779 545 C CB -1.032 26.162 27.740 -0.910 0.000 1.779 545 C HN 0.388 nan 8.230 nan 0.000 0.546 546 L N 0.514 121.718 121.223 -0.032 0.000 2.567 546 L HA 0.173 4.512 4.340 -0.001 0.000 0.225 546 L C 0.179 177.096 176.870 0.078 0.000 1.119 546 L CA 0.210 55.108 54.840 0.097 0.000 0.871 546 L CB -0.489 41.647 42.059 0.129 0.000 1.036 546 L HN 0.205 nan 8.230 nan 0.000 0.459 547 D N 1.523 121.954 120.400 0.051 0.000 2.401 547 D HA 0.188 4.827 4.640 -0.001 0.000 0.254 547 D C 1.271 177.610 176.300 0.064 0.000 1.192 547 D CA 0.906 54.940 54.000 0.056 0.000 0.885 547 D CB 1.004 41.833 40.800 0.048 0.000 1.147 547 D HN 0.248 nan 8.370 nan 0.000 0.478 548 G N 1.839 110.680 108.800 0.068 0.000 2.233 548 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.270 548 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.270 548 G C 1.104 176.047 174.900 0.071 0.000 1.011 548 G CA 0.477 45.618 45.100 0.068 0.000 0.762 548 G HN 0.527 nan 8.290 nan 0.000 0.511 549 V N -0.590 119.374 119.914 0.083 0.000 2.626 549 V HA 0.225 4.344 4.120 -0.001 0.000 0.252 549 V C 1.431 177.564 176.094 0.064 0.000 1.067 549 V CA 1.677 64.032 62.300 0.092 0.000 1.081 549 V CB -0.062 31.846 31.823 0.142 0.000 0.686 549 V HN 0.416 nan 8.190 nan 0.000 0.468 550 L N 2.230 123.499 121.223 0.077 0.000 2.255 550 L HA 0.430 4.769 4.340 -0.001 0.000 0.289 550 L C 0.664 177.602 176.870 0.113 0.000 1.046 550 L CA -0.295 54.613 54.840 0.113 0.000 0.816 550 L CB 0.732 42.854 42.059 0.105 0.000 1.197 550 L HN 0.328 nan 8.230 nan 0.000 0.427 551 N N 2.558 121.319 118.700 0.102 0.000 2.661 551 N HA -0.298 4.441 4.740 -0.001 0.000 0.249 551 N C 0.220 175.751 175.510 0.036 0.000 1.142 551 N CA 1.297 54.380 53.050 0.054 0.000 0.727 551 N CB -1.543 36.987 38.487 0.071 0.000 1.099 551 N HN 0.837 nan 8.380 nan 0.000 0.558 552 N N -1.183 117.543 118.700 0.044 0.000 2.721 552 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 552 N C -0.949 174.589 175.510 0.048 0.000 1.072 552 N CA 0.941 54.015 53.050 0.041 0.000 0.710 552 N CB -0.554 37.948 38.487 0.025 0.000 0.993 552 N HN 0.476 nan 8.380 nan 0.000 0.547 553 N N -0.071 118.669 118.700 0.066 0.000 2.518 553 N HA 0.240 4.979 4.740 -0.001 0.000 0.254 553 N C 0.785 176.364 175.510 0.115 0.000 0.979 553 N CA 0.045 53.145 53.050 0.084 0.000 0.930 553 N CB 1.084 39.621 38.487 0.083 0.000 1.152 553 N HN 0.168 nan 8.380 nan 0.000 0.505 554 S N 3.315 119.087 115.700 0.120 0.000 2.382 554 S HA -0.193 4.276 4.470 -0.001 0.000 0.228 554 S C 1.784 176.469 174.600 0.140 0.000 1.027 554 S CA 0.692 58.962 58.200 0.117 0.000 0.991 554 S CB -0.714 62.552 63.200 0.111 0.000 0.823 554 S HN 0.674 nan 8.310 nan 0.000 0.469 555 Y N 2.429 122.764 120.300 0.059 0.000 2.181 555 Y HA -0.103 4.447 4.550 -0.001 0.000 0.288 555 Y C 2.618 178.556 175.900 0.063 0.000 1.146 555 Y CA 1.972 60.107 58.100 0.059 0.000 1.164 555 Y CB -0.100 38.398 38.460 0.063 0.000 0.982 555 Y HN 0.214 nan 8.280 nan 0.000 0.515 556 E N -0.530 119.779 120.200 0.181 0.000 2.072 556 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 556 E C 2.349 178.967 176.600 0.030 0.000 0.982 556 E CA 1.205 57.667 56.400 0.104 0.000 0.803 556 E CB -0.323 29.477 29.700 0.167 0.000 0.755 556 E HN 0.401 nan 8.360 nan 0.000 0.453 557 S N 1.691 117.422 115.700 0.053 0.000 2.370 557 S HA -0.158 4.311 4.470 -0.001 0.000 0.226 557 S C 1.503 176.115 174.600 0.020 0.000 1.033 557 S CA 1.389 59.616 58.200 0.046 0.000 1.011 557 S CB -0.232 63.006 63.200 0.064 0.000 0.852 557 S HN 0.214 nan 8.310 nan 0.000 0.457 558 D N 1.470 121.859 120.400 -0.019 0.000 2.097 558 D HA -0.033 4.607 4.640 -0.001 0.000 0.195 558 D C 1.851 178.113 176.300 -0.065 0.000 0.989 558 D CA 0.792 54.764 54.000 -0.046 0.000 0.827 558 D CB -0.495 40.253 40.800 -0.087 0.000 0.966 558 D HN 0.343 nan 8.370 nan 0.000 0.456 559 I N 0.490 120.978 120.570 -0.137 0.000 2.185 559 I HA -0.280 3.889 4.170 -0.001 0.000 0.246 559 I C 2.348 178.477 176.117 0.019 0.000 1.088 559 I CA 0.699 61.945 61.300 -0.090 0.000 1.347 559 I CB -0.209 37.718 38.000 -0.122 0.000 1.041 559 I HN 0.034 nan 8.210 nan 0.000 0.415 560 L N 0.802 122.041 121.223 0.027 0.000 2.056 560 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 560 L C 2.369 179.335 176.870 0.160 0.000 1.078 560 L CA 1.851 56.743 54.840 0.086 0.000 0.749 560 L CB -0.635 41.459 42.059 0.058 0.000 0.901 560 L HN 0.056 nan 8.230 nan 0.000 0.433 561 K N -0.419 120.044 120.400 0.106 0.000 2.063 561 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 561 K C 1.863 178.525 176.600 0.104 0.000 1.048 561 K CA 1.623 57.975 56.287 0.108 0.000 0.928 561 K CB -0.225 32.319 32.500 0.073 0.000 0.713 561 K HN 0.402 nan 8.250 nan 0.000 0.442 562 N N 0.247 118.995 118.700 0.080 0.000 2.188 562 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 562 N C 1.566 177.126 175.510 0.082 0.000 1.018 562 N CA 0.988 54.073 53.050 0.058 0.000 0.858 562 N CB -0.504 38.000 38.487 0.029 0.000 0.989 562 N HN 0.259 nan 8.380 nan 0.000 0.426 563 Y N 1.602 121.914 120.300 0.020 0.000 2.128 563 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 563 Y C 1.981 177.913 175.900 0.054 0.000 1.154 563 Y CA 1.585 59.706 58.100 0.035 0.000 1.149 563 Y CB -0.337 38.153 38.460 0.050 0.000 0.976 563 Y HN -0.021 nan 8.280 nan 0.000 0.505 564 L N -0.482 120.853 121.223 0.186 0.000 2.131 564 L HA -0.064 4.275 4.340 -0.001 0.000 0.206 564 L C 2.793 179.663 176.870 0.000 0.000 1.087 564 L CA 0.807 55.710 54.840 0.106 0.000 0.767 564 L CB -0.963 41.223 42.059 0.211 0.000 0.917 564 L HN 0.298 nan 8.230 nan 0.000 0.441 565 A N -0.049 122.781 122.820 0.016 0.000 1.877 565 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 565 A C 2.379 179.937 177.584 -0.042 0.000 1.186 565 A CA 2.350 54.386 52.037 -0.002 0.000 0.620 565 A CB -1.039 17.969 19.000 0.013 0.000 0.822 565 A HN 0.335 nan 8.150 nan 0.000 0.443 566 T N -0.396 114.115 114.554 -0.071 0.000 2.778 566 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 566 T C 1.733 176.359 174.700 -0.122 0.000 1.050 566 T CA 1.918 63.960 62.100 -0.097 0.000 1.137 566 T CB -0.221 68.572 68.868 -0.124 0.000 0.860 566 T HN 0.541 nan 8.240 nan 0.000 0.468 567 R N -0.425 119.977 120.500 -0.163 0.000 2.397 567 R HA 0.338 4.677 4.340 -0.001 0.000 0.241 567 R C 1.426 177.677 176.300 -0.081 0.000 0.914 567 R CA 0.353 56.366 56.100 -0.145 0.000 1.071 567 R CB 0.661 30.825 30.300 -0.227 0.000 1.116 567 R HN 0.348 nan 8.270 nan 0.000 0.524 568 G N 1.584 110.348 108.800 -0.060 0.000 2.176 568 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 568 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 568 G C -0.078 174.803 174.900 -0.031 0.000 1.024 568 G CA -0.062 45.014 45.100 -0.039 0.000 0.755 568 G HN 0.149 nan 8.290 nan 0.000 0.507 569 L N 1.021 122.234 121.223 -0.017 0.000 2.334 569 L HA 0.698 5.038 4.340 -0.001 0.000 0.277 569 L C 1.201 178.073 176.870 0.004 0.000 1.075 569 L CA -0.290 54.553 54.840 0.004 0.000 0.804 569 L CB 1.533 43.628 42.059 0.060 0.000 1.174 569 L HN 0.362 nan 8.230 nan 0.000 0.438 570 T N -2.916 111.611 114.554 -0.045 0.000 2.923 570 T HA 0.198 4.548 4.350 -0.001 0.000 0.281 570 T C 1.120 175.797 174.700 -0.039 0.000 0.995 570 T CA -0.776 61.272 62.100 -0.087 0.000 0.985 570 T CB 1.164 69.876 68.868 -0.261 0.000 1.114 570 T HN 0.794 nan 8.240 nan 0.000 0.548 571 W N 0.661 121.968 121.300 0.011 0.000 2.374 571 W HA -0.020 4.640 4.660 -0.001 0.000 0.288 571 W C 1.195 177.728 176.519 0.023 0.000 1.218 571 W CA 0.508 57.880 57.345 0.046 0.000 1.245 571 W CB -0.767 28.734 29.460 0.069 0.000 1.126 571 W HN 0.578 nan 8.180 nan 0.000 0.545 572 K N 1.432 121.395 120.400 -0.728 0.000 2.032 572 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 572 K C 1.658 178.123 176.600 -0.224 0.000 1.048 572 K CA 2.115 58.023 56.287 -0.631 0.000 0.927 572 K CB -0.661 31.330 32.500 -0.848 0.000 0.712 572 K HN 0.335 nan 8.250 nan 0.000 0.441 573 N N 1.147 119.737 118.700 -0.183 0.000 2.104 573 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 573 N C 1.910 177.394 175.510 -0.043 0.000 1.024 573 N CA 1.453 54.452 53.050 -0.085 0.000 0.853 573 N CB -0.142 38.314 38.487 -0.051 0.000 1.008 573 N HN 0.166 nan 8.380 nan 0.000 0.424 574 M N 0.468 120.028 119.600 -0.067 0.000 2.086 574 M HA -0.108 4.371 4.480 -0.001 0.000 0.261 574 M C 1.998 178.232 176.300 -0.109 0.000 1.067 574 M CA 1.338 56.495 55.300 -0.238 0.000 1.116 574 M CB -0.049 32.272 32.600 -0.465 0.000 1.348 574 M HN 0.195 nan 8.290 nan 0.000 0.407 575 L N 0.594 121.863 121.223 0.077 0.000 2.042 575 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 575 L C 2.120 178.999 176.870 0.015 0.000 1.076 575 L CA 2.337 57.255 54.840 0.129 0.000 0.749 575 L CB -1.208 41.017 42.059 0.277 0.000 0.893 575 L HN 0.370 nan 8.230 nan 0.000 0.432 576 T N -0.481 114.064 114.554 -0.014 0.000 2.684 576 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 576 T C 1.664 176.358 174.700 -0.010 0.000 1.036 576 T CA 1.846 63.927 62.100 -0.032 0.000 1.148 576 T CB -0.307 68.534 68.868 -0.045 0.000 0.863 576 T HN 0.502 nan 8.240 nan 0.000 0.436 577 E N 1.064 121.278 120.200 0.023 0.000 2.058 577 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 577 E C 2.643 179.258 176.600 0.025 0.000 0.997 577 E CA 1.326 57.755 56.400 0.048 0.000 0.801 577 E CB -0.224 29.575 29.700 0.164 0.000 0.746 577 E HN 0.312 nan 8.360 nan 0.000 0.450 578 S N 1.042 116.801 115.700 0.097 0.000 2.370 578 S HA -0.126 4.343 4.470 -0.001 0.000 0.226 578 S C 1.993 176.644 174.600 0.086 0.000 1.033 578 S CA 0.883 59.188 58.200 0.174 0.000 1.011 578 S CB -0.197 63.169 63.200 0.277 0.000 0.852 578 S HN 0.183 nan 8.310 nan 0.000 0.457 579 L N 0.958 122.196 121.223 0.025 0.000 2.275 579 L HA -0.034 4.305 4.340 -0.001 0.000 0.215 579 L C 2.036 178.898 176.870 -0.012 0.000 1.119 579 L CA 0.466 55.306 54.840 -0.000 0.000 0.790 579 L CB -0.411 41.605 42.059 -0.072 0.000 0.919 579 L HN 0.201 nan 8.230 nan 0.000 0.443 580 V N -0.423 119.465 119.914 -0.044 0.000 2.488 580 V HA -0.128 3.991 4.120 -0.001 0.000 0.246 580 V C 2.648 178.677 176.094 -0.108 0.000 1.046 580 V CA 1.477 63.740 62.300 -0.062 0.000 1.053 580 V CB -0.424 31.362 31.823 -0.062 0.000 0.679 580 V HN 0.439 nan 8.190 nan 0.000 0.458 581 A N 0.128 122.815 122.820 -0.222 0.000 1.898 581 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 581 A C 2.144 179.648 177.584 -0.134 0.000 1.181 581 A CA 1.967 53.777 52.037 -0.379 0.000 0.620 581 A CB -0.557 17.748 19.000 -1.157 0.000 0.819 581 A HN 0.435 nan 8.150 nan 0.000 0.442 582 L N -0.121 121.108 121.223 0.010 0.000 1.989 582 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 582 L C 2.481 179.400 176.870 0.080 0.000 1.071 582 L CA 2.734 57.654 54.840 0.134 0.000 0.749 582 L CB -0.786 41.379 42.059 0.177 0.000 0.890 582 L HN 0.577 nan 8.230 nan 0.000 0.431 583 Q N -0.548 119.277 119.800 0.043 0.000 2.181 583 Q HA -0.211 4.128 4.340 -0.001 0.000 0.205 583 Q C 2.053 178.069 176.000 0.026 0.000 0.980 583 Q CA 1.502 57.327 55.803 0.036 0.000 0.862 583 Q CB 0.007 28.756 28.738 0.019 0.000 0.905 583 Q HN 0.580 nan 8.270 nan 0.000 0.429 584 R N -1.379 119.124 120.500 0.005 0.000 2.275 584 R HA 0.046 4.386 4.340 -0.001 0.000 0.199 584 R C 1.252 177.567 176.300 0.024 0.000 0.989 584 R CA 0.668 56.770 56.100 0.003 0.000 1.016 584 R CB 0.290 30.574 30.300 -0.026 0.000 0.918 584 R HN 0.415 nan 8.270 nan 0.000 0.473 585 G N 0.531 109.360 108.800 0.050 0.000 2.157 585 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 585 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 585 G C 0.785 175.739 174.900 0.090 0.000 0.979 585 G CA 0.315 45.460 45.100 0.076 0.000 0.650 585 G HN 0.192 nan 8.290 nan 0.000 0.529 586 V N -0.495 119.461 119.914 0.069 0.000 2.591 586 V HA 0.305 4.424 4.120 -0.001 0.000 0.249 586 V C 1.147 177.434 176.094 0.323 0.000 1.053 586 V CA 1.240 63.594 62.300 0.091 0.000 1.068 586 V CB -0.384 31.402 31.823 -0.062 0.000 0.689 586 V HN 0.265 nan 8.190 nan 0.000 0.462 587 F N -0.177 119.803 119.950 0.051 0.000 2.522 587 F HA 0.748 5.275 4.527 -0.001 0.000 0.324 587 F C -0.177 175.664 175.800 0.070 0.000 1.077 587 F CA -2.062 55.975 58.000 0.062 0.000 0.944 587 F CB 1.508 40.551 39.000 0.071 0.000 1.175 587 F HN -0.148 nan 8.300 nan 0.000 0.468 588 L N 3.066 124.417 121.223 0.213 0.000 2.323 588 L HA 0.685 5.025 4.340 -0.001 0.000 0.265 588 L C -1.033 175.907 176.870 0.115 0.000 1.012 588 L CA -0.822 54.106 54.840 0.148 0.000 0.820 588 L CB 2.506 44.626 42.059 0.102 0.000 1.334 588 L HN 0.357 nan 8.230 nan 0.000 0.427 589 L N -0.117 121.183 121.223 0.127 0.000 2.341 589 L HA 0.444 4.783 4.340 -0.001 0.000 0.267 589 L C 0.829 177.764 176.870 0.107 0.000 1.009 589 L CA -0.304 54.599 54.840 0.106 0.000 0.819 589 L CB 2.333 44.464 42.059 0.120 0.000 1.323 589 L HN 0.650 nan 8.230 nan 0.000 0.425 590 S N -0.402 115.338 115.700 0.068 0.000 2.345 590 S HA -0.097 4.373 4.470 -0.001 0.000 0.220 590 S C 0.211 174.884 174.600 0.123 0.000 1.031 590 S CA 0.976 59.220 58.200 0.073 0.000 0.996 590 S CB -0.078 63.139 63.200 0.027 0.000 0.882 590 S HN 0.648 nan 8.310 nan 0.000 0.445 591 D N 2.044 122.483 120.400 0.065 0.000 2.541 591 D HA 0.062 4.702 4.640 -0.001 0.000 0.231 591 D C 0.668 176.980 176.300 0.019 0.000 1.163 591 D CA -0.061 53.953 54.000 0.024 0.000 1.077 591 D CB -0.184 40.589 40.800 -0.044 0.000 1.110 591 D HN 0.643 nan 8.370 nan 0.000 0.499 592 Y N 0.067 120.374 120.300 0.013 0.000 2.574 592 Y HA -0.023 4.526 4.550 -0.001 0.000 0.294 592 Y C 1.465 177.386 175.900 0.035 0.000 1.142 592 Y CA 0.555 58.672 58.100 0.027 0.000 1.314 592 Y CB -0.069 38.405 38.460 0.023 0.000 0.991 592 Y HN -0.007 nan 8.280 nan 0.000 0.555 593 R N 0.544 120.753 120.500 -0.485 0.000 2.334 593 R HA 0.235 4.575 4.340 -0.001 0.000 0.216 593 R C -0.184 176.036 176.300 -0.132 0.000 0.905 593 R CA -0.065 55.821 56.100 -0.358 0.000 1.064 593 R CB 0.427 30.421 30.300 -0.510 0.000 1.046 593 R HN 0.132 nan 8.270 nan 0.000 0.508 594 V N 2.310 122.180 119.914 -0.073 0.000 2.572 594 V HA 0.039 4.159 4.120 -0.001 0.000 0.291 594 V C 0.813 176.963 176.094 0.093 0.000 1.039 594 V CA 0.376 62.675 62.300 -0.003 0.000 1.055 594 V CB 1.173 32.981 31.823 -0.026 0.000 0.969 594 V HN 0.352 nan 8.190 nan 0.000 0.482 595 T N 1.396 116.027 114.554 0.128 0.000 2.864 595 T HA 0.532 4.882 4.350 -0.001 0.000 0.289 595 T C 1.188 176.042 174.700 0.256 0.000 1.082 595 T CA -0.008 62.192 62.100 0.168 0.000 1.009 595 T CB 1.669 70.594 68.868 0.096 0.000 1.234 595 T HN 0.669 nan 8.240 nan 0.000 0.526 596 G N -0.136 108.771 108.800 0.177 0.000 2.498 596 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.219 596 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.219 596 G C 0.771 175.757 174.900 0.143 0.000 1.119 596 G CA 0.554 45.728 45.100 0.123 0.000 0.766 596 G HN 0.787 nan 8.290 nan 0.000 0.552 597 D N -0.079 120.391 120.400 0.117 0.000 2.339 597 D HA 0.068 4.707 4.640 -0.001 0.000 0.217 597 D C 0.812 177.166 176.300 0.090 0.000 1.050 597 D CA 0.246 54.298 54.000 0.088 0.000 0.856 597 D CB 0.164 40.998 40.800 0.055 0.000 0.922 597 D HN 0.041 nan 8.370 nan 0.000 0.518 598 T N 1.018 115.640 114.554 0.113 0.000 2.853 598 T HA 0.121 4.470 4.350 -0.001 0.000 0.298 598 T C 0.511 175.247 174.700 0.060 0.000 0.978 598 T CA -0.156 61.983 62.100 0.066 0.000 1.152 598 T CB 1.679 70.569 68.868 0.037 0.000 0.914 598 T HN -0.237 nan 8.240 nan 0.000 0.539 599 V N 6.697 126.628 119.914 0.029 0.000 2.387 599 V HA 0.293 4.412 4.120 -0.001 0.000 0.260 599 V C 0.013 176.094 176.094 -0.021 0.000 1.054 599 V CA -0.199 62.113 62.300 0.021 0.000 0.967 599 V CB -0.731 31.106 31.823 0.023 0.000 1.036 599 V HN 0.613 nan 8.190 nan 0.000 0.481 600 L N 5.064 126.256 121.223 -0.051 0.000 2.389 600 L HA 0.907 5.247 4.340 -0.001 0.000 0.249 600 L C -0.049 176.695 176.870 -0.210 0.000 1.083 600 L CA -1.004 53.757 54.840 -0.133 0.000 0.876 600 L CB 0.956 42.904 42.059 -0.185 0.000 1.489 600 L HN 0.554 nan 8.230 nan 0.000 0.412 601 C N -1.837 117.276 119.300 -0.313 0.000 2.345 601 C HA 0.549 5.009 4.460 -0.001 0.000 0.370 601 C C 1.760 176.584 174.990 -0.276 0.000 1.209 601 C CA -0.314 58.414 59.018 -0.483 0.000 2.133 601 C CB 0.424 27.600 27.740 -0.940 0.000 2.293 601 C HN 0.880 nan 8.230 nan 0.000 0.544 602 Y N 0.812 120.917 120.300 -0.325 0.000 2.081 602 Y HA -0.193 4.356 4.550 -0.001 0.000 0.280 602 Y C 2.310 178.131 175.900 -0.131 0.000 1.163 602 Y CA 2.387 60.383 58.100 -0.173 0.000 1.135 602 Y CB -0.926 37.454 38.460 -0.133 0.000 0.970 602 Y HN 0.788 nan 8.280 nan 0.000 0.498 603 C N -0.733 118.399 119.300 -0.279 0.000 2.440 603 C HA -0.157 4.303 4.460 -0.001 0.000 0.278 603 C C 3.018 177.843 174.990 -0.275 0.000 1.295 603 C CA 1.045 59.874 59.018 -0.314 0.000 1.738 603 C CB -1.668 26.036 27.740 -0.060 0.000 1.987 603 C HN 0.814 nan 8.230 nan 0.000 0.492 604 C N 0.426 119.586 119.300 -0.232 0.000 2.476 604 C HA 0.051 4.510 4.460 -0.001 0.000 0.278 604 C C 2.968 177.766 174.990 -0.320 0.000 1.274 604 C CA 1.232 60.115 59.018 -0.225 0.000 1.713 604 C CB -1.763 25.860 27.740 -0.195 0.000 2.039 604 C HN 0.748 nan 8.230 nan 0.000 0.484 605 G N 0.579 109.146 108.800 -0.389 0.000 2.446 605 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 605 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 605 G C 1.532 176.297 174.900 -0.224 0.000 1.168 605 G CA 1.104 45.904 45.100 -0.499 0.000 0.771 605 G HN 0.438 nan 8.290 nan 0.000 0.551 606 L N 0.744 121.800 121.223 -0.277 0.000 1.989 606 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 606 L C 2.803 179.653 176.870 -0.032 0.000 1.071 606 L CA 2.546 57.267 54.840 -0.198 0.000 0.749 606 L CB -0.668 41.102 42.059 -0.483 0.000 0.890 606 L HN 0.291 nan 8.230 nan 0.000 0.431 607 R N -1.093 119.338 120.500 -0.115 0.000 2.096 607 R HA -0.187 4.153 4.340 -0.001 0.000 0.240 607 R C 2.199 178.492 176.300 -0.012 0.000 1.139 607 R CA 2.071 58.134 56.100 -0.062 0.000 0.952 607 R CB -0.367 29.880 30.300 -0.088 0.000 0.854 607 R HN 0.450 nan 8.270 nan 0.000 0.436 608 S N -0.004 115.674 115.700 -0.035 0.000 2.428 608 S HA -0.091 4.379 4.470 -0.001 0.000 0.230 608 S C 1.306 176.038 174.600 0.219 0.000 1.014 608 S CA 0.832 59.054 58.200 0.036 0.000 0.957 608 S CB -0.295 62.852 63.200 -0.089 0.000 0.784 608 S HN 0.410 nan 8.310 nan 0.000 0.499 609 F N 2.884 122.922 119.950 0.145 0.000 2.161 609 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 609 F C 2.088 177.939 175.800 0.086 0.000 1.089 609 F CA 1.317 59.430 58.000 0.188 0.000 1.282 609 F CB -0.121 38.952 39.000 0.121 0.000 1.010 609 F HN 0.028 nan 8.300 nan 0.000 0.485 610 R N 0.168 120.675 120.500 0.012 0.000 2.115 610 R HA -0.092 4.247 4.340 -0.001 0.000 0.226 610 R C 2.106 178.351 176.300 -0.092 0.000 1.100 610 R CA 1.542 57.586 56.100 -0.095 0.000 0.980 610 R CB -0.414 29.890 30.300 0.007 0.000 0.875 610 R HN 0.422 nan 8.270 nan 0.000 0.445 611 E N 0.733 120.905 120.200 -0.046 0.000 2.072 611 E HA -0.123 4.227 4.350 -0.001 0.000 0.190 611 E C 2.050 178.610 176.600 -0.066 0.000 0.982 611 E CA 0.828 57.205 56.400 -0.039 0.000 0.803 611 E CB -0.006 29.680 29.700 -0.022 0.000 0.755 611 E HN 0.269 nan 8.360 nan 0.000 0.453 612 L N 0.700 121.889 121.223 -0.058 0.000 2.017 612 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 612 L C 2.623 179.402 176.870 -0.151 0.000 1.073 612 L CA 1.296 56.101 54.840 -0.059 0.000 0.745 612 L CB -0.720 41.395 42.059 0.094 0.000 0.894 612 L HN 0.135 nan 8.230 nan 0.000 0.432 613 T N -1.173 113.205 114.554 -0.293 0.000 2.720 613 T HA -0.291 4.059 4.350 -0.001 0.000 0.268 613 T C 1.716 176.351 174.700 -0.108 0.000 1.037 613 T CA 1.689 63.615 62.100 -0.290 0.000 1.144 613 T CB -0.459 68.078 68.868 -0.552 0.000 0.864 613 T HN 0.305 nan 8.240 nan 0.000 0.444 614 Y N 1.831 122.016 120.300 -0.191 0.000 2.165 614 Y HA -0.230 4.320 4.550 -0.001 0.000 0.286 614 Y C 2.569 178.351 175.900 -0.197 0.000 1.155 614 Y CA 1.571 59.581 58.100 -0.149 0.000 1.164 614 Y CB -0.276 38.105 38.460 -0.131 0.000 0.978 614 Y HN 0.277 nan 8.280 nan 0.000 0.513 615 Q N -1.722 117.929 119.800 -0.247 0.000 2.167 615 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 615 Q C 1.918 177.666 176.000 -0.421 0.000 0.970 615 Q CA 1.603 57.050 55.803 -0.593 0.000 0.855 615 Q CB -0.415 27.495 28.738 -1.380 0.000 0.911 615 Q HN 0.676 nan 8.270 nan 0.000 0.438 616 Y N 1.460 121.589 120.300 -0.284 0.000 2.114 616 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 616 Y C 2.506 178.325 175.900 -0.136 0.000 1.143 616 Y CA 1.907 60.019 58.100 0.019 0.000 1.135 616 Y CB 0.023 38.512 38.460 0.049 0.000 0.980 616 Y HN -0.067 nan 8.280 nan 0.000 0.499 617 R N 0.999 121.461 120.500 -0.064 0.000 2.117 617 R HA -0.232 4.107 4.340 -0.001 0.000 0.243 617 R C 2.272 178.375 176.300 -0.328 0.000 1.143 617 R CA 2.248 58.208 56.100 -0.234 0.000 0.968 617 R CB -0.903 29.246 30.300 -0.252 0.000 0.863 617 R HN 0.596 nan 8.270 nan 0.000 0.444 618 Q N -0.289 119.294 119.800 -0.362 0.000 2.124 618 Q HA -0.048 4.291 4.340 -0.001 0.000 0.202 618 Q C 0.731 176.617 176.000 -0.191 0.000 0.977 618 Q CA 1.497 57.114 55.803 -0.309 0.000 0.850 618 Q CB 0.024 28.571 28.738 -0.318 0.000 0.901 618 Q HN 0.458 nan 8.270 nan 0.000 0.429 619 N N 0.284 118.886 118.700 -0.163 0.000 2.370 619 N HA 0.090 4.829 4.740 -0.001 0.000 0.198 619 N C -0.415 174.967 175.510 -0.212 0.000 1.156 619 N CA 0.244 53.221 53.050 -0.123 0.000 0.839 619 N CB 0.342 38.820 38.487 -0.014 0.000 0.989 619 N HN 0.258 nan 8.380 nan 0.000 0.468 620 I N 2.343 122.736 120.570 -0.294 0.000 2.441 620 I HA 0.138 4.307 4.170 -0.001 0.000 0.287 620 I C -1.952 174.070 176.117 -0.159 0.000 1.049 620 I CA -1.577 59.544 61.300 -0.298 0.000 1.381 620 I CB 0.708 38.425 38.000 -0.471 0.000 1.409 620 I HN -0.261 nan 8.210 nan 0.000 0.523 621 P HA 0.123 nan 4.420 nan 0.000 0.275 621 P C 0.301 177.582 177.300 -0.033 0.000 1.228 621 P CA -0.260 62.811 63.100 -0.048 0.000 0.786 621 P CB 1.070 32.757 31.700 -0.021 0.000 0.927 622 A N 2.357 125.159 122.820 -0.029 0.000 1.940 622 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 622 A C 2.063 179.647 177.584 0.001 0.000 1.176 622 A CA 2.304 54.330 52.037 -0.018 0.000 0.631 622 A CB -1.640 17.350 19.000 -0.018 0.000 0.814 622 A HN 0.617 nan 8.150 nan 0.000 0.446 623 S N -0.531 115.172 115.700 0.004 0.000 2.474 623 S HA -0.071 4.399 4.470 -0.001 0.000 0.235 623 S C 1.133 175.750 174.600 0.028 0.000 0.997 623 S CA 1.128 59.336 58.200 0.012 0.000 0.949 623 S CB -0.166 63.038 63.200 0.007 0.000 0.766 623 S HN 0.528 nan 8.310 nan 0.000 0.517 624 E N 0.786 121.015 120.200 0.049 0.000 2.489 624 E HA 0.333 4.683 4.350 -0.001 0.000 0.193 624 E C 0.170 176.851 176.600 0.135 0.000 1.057 624 E CA 0.056 56.515 56.400 0.099 0.000 0.866 624 E CB 0.025 29.828 29.700 0.173 0.000 0.916 624 E HN 0.596 nan 8.360 nan 0.000 0.500 625 L N 1.070 122.344 121.223 0.085 0.000 2.322 625 L HA 0.400 4.739 4.340 -0.001 0.000 0.269 625 L C -2.198 174.699 176.870 0.044 0.000 1.012 625 L CA -2.337 52.551 54.840 0.081 0.000 0.815 625 L CB 1.169 43.254 42.059 0.042 0.000 1.295 625 L HN -0.242 nan 8.230 nan 0.000 0.438 626 P HA -0.051 nan 4.420 nan 0.000 0.268 626 P C 0.496 177.806 177.300 0.016 0.000 1.208 626 P CA -0.129 62.983 63.100 0.021 0.000 0.777 626 P CB 0.842 32.551 31.700 0.015 0.000 0.875 627 V N 1.982 121.903 119.914 0.012 0.000 2.719 627 V HA -0.143 3.977 4.120 -0.001 0.000 0.252 627 V C 2.005 178.104 176.094 0.009 0.000 1.065 627 V CA 2.157 64.462 62.300 0.008 0.000 1.086 627 V CB -1.199 30.627 31.823 0.004 0.000 0.700 627 V HN 0.659 nan 8.190 nan 0.000 0.467 628 A N -0.392 122.437 122.820 0.014 0.000 1.940 628 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 628 A C 2.311 179.917 177.584 0.036 0.000 1.176 628 A CA 2.301 54.352 52.037 0.023 0.000 0.631 628 A CB -0.623 18.397 19.000 0.034 0.000 0.814 628 A HN 0.423 nan 8.150 nan 0.000 0.446 629 V N 0.275 120.208 119.914 0.032 0.000 2.283 629 V HA -0.208 3.912 4.120 -0.001 0.000 0.243 629 V C 2.980 179.089 176.094 0.025 0.000 1.039 629 V CA 2.412 64.735 62.300 0.039 0.000 1.016 629 V CB -1.324 30.508 31.823 0.015 0.000 0.650 629 V HN 0.811 nan 8.190 nan 0.000 0.449 630 T N -2.935 111.624 114.554 0.009 0.000 2.915 630 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 630 T C 1.984 176.681 174.700 -0.006 0.000 1.071 630 T CA 1.522 63.622 62.100 -0.001 0.000 1.132 630 T CB -0.367 68.499 68.868 -0.004 0.000 0.878 630 T HN 0.315 nan 8.240 nan 0.000 0.479 631 S N 1.258 116.954 115.700 -0.007 0.000 2.370 631 S HA 0.028 4.497 4.470 -0.001 0.000 0.226 631 S C 1.065 175.643 174.600 -0.036 0.000 1.033 631 S CA 0.529 58.717 58.200 -0.020 0.000 1.011 631 S CB -0.348 62.840 63.200 -0.021 0.000 0.852 631 S HN 0.552 nan 8.310 nan 0.000 0.457 632 R N 2.050 122.525 120.500 -0.042 0.000 2.537 632 R HA 0.064 4.403 4.340 -0.001 0.000 0.281 632 R C -2.597 173.669 176.300 -0.056 0.000 0.988 632 R CA -0.680 55.370 56.100 -0.082 0.000 1.077 632 R CB -0.188 30.071 30.300 -0.069 0.000 0.932 632 R HN 0.218 nan 8.270 nan 0.000 0.409 633 P HA 0.059 nan 4.420 nan 0.000 0.274 633 P C -0.926 176.433 177.300 0.099 0.000 1.231 633 P CA -0.370 62.742 63.100 0.021 0.000 0.790 633 P CB 0.600 32.330 31.700 0.049 0.000 0.951 634 D N 0.392 120.830 120.400 0.063 0.000 2.455 634 D HA 0.005 4.645 4.640 -0.001 0.000 0.241 634 D C 0.132 176.449 176.300 0.027 0.000 1.138 634 D CA 0.046 54.057 54.000 0.018 0.000 0.877 634 D CB 0.062 40.849 40.800 -0.020 0.000 1.187 634 D HN 0.306 nan 8.370 nan 0.000 0.451 635 C N 4.130 123.347 119.300 -0.138 0.000 2.637 635 C HA 0.055 4.514 4.460 -0.001 0.000 0.418 635 C C 1.881 176.768 174.990 -0.173 0.000 1.319 635 C CA -0.532 58.311 59.018 -0.292 0.000 1.949 635 C CB -0.869 26.659 27.740 -0.353 0.000 2.639 635 C HN 0.710 nan 8.230 nan 0.000 0.594 636 Y N 2.944 122.994 120.300 -0.417 0.000 2.241 636 Y HA -0.134 4.416 4.550 -0.001 0.000 0.286 636 Y C 1.455 177.044 175.900 -0.517 0.000 1.166 636 Y CA 2.292 60.058 58.100 -0.558 0.000 1.203 636 Y CB -0.107 37.825 38.460 -0.880 0.000 0.977 636 Y HN 0.908 nan 8.280 nan 0.000 0.529 637 W N 0.052 121.419 121.300 0.111 0.000 3.197 637 W HA 0.373 5.033 4.660 -0.001 0.000 0.274 637 W C 1.561 178.110 176.519 0.049 0.000 1.297 637 W CA 0.489 57.883 57.345 0.083 0.000 1.662 637 W CB -0.461 29.068 29.460 0.115 0.000 1.106 637 W HN 0.314 nan 8.180 nan 0.000 0.663 638 G N 2.271 111.190 108.800 0.198 0.000 2.575 638 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.267 638 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.267 638 G C 1.047 176.106 174.900 0.266 0.000 1.264 638 G CA 0.702 45.900 45.100 0.164 0.000 0.935 638 G HN 0.391 nan 8.290 nan 0.000 0.568 639 R N 0.200 120.804 120.500 0.173 0.000 2.193 639 R HA 0.021 4.361 4.340 -0.001 0.000 0.229 639 R C 1.439 177.786 176.300 0.078 0.000 1.110 639 R CA 1.739 57.925 56.100 0.143 0.000 0.988 639 R CB -0.248 30.031 30.300 -0.036 0.000 0.871 639 R HN 0.391 nan 8.270 nan 0.000 0.458 640 N N 0.687 119.434 118.700 0.079 0.000 2.236 640 N HA 0.005 4.744 4.740 -0.001 0.000 0.196 640 N C 0.071 175.612 175.510 0.051 0.000 1.114 640 N CA 0.020 53.090 53.050 0.033 0.000 0.859 640 N CB 0.185 38.676 38.487 0.005 0.000 0.982 640 N HN 0.170 nan 8.380 nan 0.000 0.493 641 C N 2.435 121.824 119.300 0.147 0.000 2.275 641 C HA -0.066 4.394 4.460 -0.001 0.000 0.391 641 C C 1.872 176.850 174.990 -0.021 0.000 1.503 641 C CA 0.011 59.110 59.018 0.135 0.000 1.502 641 C CB 0.028 27.984 27.740 0.360 0.000 2.529 641 C HN 0.348 nan 8.230 nan 0.000 0.588 642 R N 2.998 123.430 120.500 -0.114 0.000 2.246 642 R HA 0.013 4.353 4.340 -0.001 0.000 0.199 642 R C 1.955 178.179 176.300 -0.127 0.000 0.984 642 R CA 1.203 57.227 56.100 -0.127 0.000 1.015 642 R CB -0.725 29.475 30.300 -0.166 0.000 0.930 642 R HN 0.848 nan 8.270 nan 0.000 0.475 643 T N 1.887 116.342 114.554 -0.166 0.000 3.088 643 T HA -0.065 4.284 4.350 -0.001 0.000 0.259 643 T C 1.624 176.295 174.700 -0.047 0.000 1.122 643 T CA 0.530 62.498 62.100 -0.220 0.000 1.095 643 T CB 0.073 68.599 68.868 -0.570 0.000 0.930 643 T HN 0.442 nan 8.240 nan 0.000 0.508 644 Q N 1.577 121.381 119.800 0.007 0.000 2.515 644 Q HA 0.010 4.350 4.340 -0.001 0.000 0.212 644 Q C 1.761 177.762 176.000 0.003 0.000 0.970 644 Q CA 0.688 56.482 55.803 -0.015 0.000 0.941 644 Q CB -0.662 27.729 28.738 -0.578 0.000 0.998 644 Q HN 0.537 nan 8.270 nan 0.000 0.518 645 V N -2.421 117.496 119.914 0.004 0.000 3.646 645 V HA 0.223 4.343 4.120 -0.001 0.000 0.277 645 V C 0.186 176.307 176.094 0.045 0.000 1.274 645 V CA -0.180 62.133 62.300 0.021 0.000 1.164 645 V CB -0.566 31.259 31.823 0.003 0.000 0.926 645 V HN 0.103 nan 8.190 nan 0.000 0.442 646 K N 0.749 121.192 120.400 0.072 0.000 2.213 646 K HA 0.710 5.030 4.320 -0.001 0.000 0.270 646 K C 1.235 177.914 176.600 0.131 0.000 1.002 646 K CA 0.189 56.532 56.287 0.094 0.000 0.868 646 K CB 1.934 34.490 32.500 0.094 0.000 1.093 646 K HN 0.168 nan 8.250 nan 0.000 0.454 647 A N 2.347 125.231 122.820 0.107 0.000 1.873 647 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 647 A C 2.005 179.628 177.584 0.066 0.000 1.193 647 A CA 2.082 54.169 52.037 0.084 0.000 0.629 647 A CB -0.834 18.214 19.000 0.081 0.000 0.826 647 A HN 0.960 nan 8.150 nan 0.000 0.447 648 H N -1.700 117.391 119.070 0.035 0.000 2.319 648 H HA -0.247 4.308 4.556 -0.001 0.000 0.297 648 H C 2.034 177.400 175.328 0.063 0.000 1.097 648 H CA 2.539 58.603 56.048 0.027 0.000 1.285 648 H CB -0.304 29.492 29.762 0.057 0.000 1.368 648 H HN 0.740 nan 8.280 nan 0.000 0.495 649 H N -0.410 118.755 119.070 0.159 0.000 2.357 649 H HA 0.021 4.576 4.556 -0.001 0.000 0.301 649 H C 2.213 177.686 175.328 0.241 0.000 1.082 649 H CA 1.627 57.825 56.048 0.249 0.000 1.342 649 H CB -0.467 29.466 29.762 0.285 0.000 1.389 649 H HN 0.446 nan 8.280 nan 0.000 0.511 650 A N 0.807 123.705 122.820 0.131 0.000 1.908 650 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 650 A C 2.530 179.989 177.584 -0.208 0.000 1.181 650 A CA 1.957 54.031 52.037 0.061 0.000 0.627 650 A CB -0.877 18.161 19.000 0.062 0.000 0.818 650 A HN 0.680 nan 8.150 nan 0.000 0.445 651 M N -1.035 118.233 119.600 -0.553 0.000 2.319 651 M HA -0.044 4.436 4.480 -0.001 0.000 0.265 651 M C 1.963 177.927 176.300 -0.560 0.000 1.068 651 M CA 2.175 56.840 55.300 -1.057 0.000 1.118 651 M CB -0.087 31.982 32.600 -0.885 0.000 1.395 651 M HN 0.382 nan 8.290 nan 0.000 0.435 652 K N -0.318 119.806 120.400 -0.460 0.000 2.186 652 K HA 0.060 4.380 4.320 -0.001 0.000 0.202 652 K C -0.601 175.591 176.600 -0.680 0.000 1.052 652 K CA 0.465 56.409 56.287 -0.573 0.000 0.965 652 K CB 0.296 32.396 32.500 -0.667 0.000 0.746 652 K HN 0.270 nan 8.250 nan 0.000 0.457 653 F N 0.714 120.490 119.950 -0.290 0.000 2.546 653 F HA 0.253 4.779 4.527 -0.001 0.000 0.320 653 F C -0.146 175.472 175.800 -0.303 0.000 1.076 653 F CA -1.439 56.364 58.000 -0.328 0.000 0.928 653 F CB 1.113 39.801 39.000 -0.519 0.000 1.189 653 F HN -0.110 nan 8.300 nan 0.000 0.465 654 N N 0.648 119.316 118.700 -0.053 0.000 2.430 654 N HA 0.133 4.873 4.740 -0.001 0.000 0.265 654 N C -0.448 174.948 175.510 -0.189 0.000 1.100 654 N CA 0.069 53.094 53.050 -0.041 0.000 0.961 654 N CB 0.320 38.805 38.487 -0.004 0.000 1.075 654 N HN 0.566 nan 8.380 nan 0.000 0.478 655 H N 2.855 122.005 119.070 0.134 0.000 2.592 655 H HA 0.326 4.882 4.556 -0.001 0.000 0.279 655 H C -0.309 175.124 175.328 0.176 0.000 1.089 655 H CA -0.301 55.836 56.048 0.150 0.000 1.150 655 H CB 0.390 30.251 29.762 0.165 0.000 1.575 655 H HN 0.466 nan 8.280 nan 0.000 0.547 656 I N 2.850 123.531 120.570 0.185 0.000 2.191 656 I HA 0.119 4.288 4.170 -0.001 0.000 0.289 656 I C 0.327 176.508 176.117 0.107 0.000 1.141 656 I CA -0.482 60.887 61.300 0.116 0.000 1.430 656 I CB -1.717 36.231 38.000 -0.087 0.000 1.497 656 I HN 0.357 nan 8.210 nan 0.000 0.636 657 C N 1.975 121.390 119.300 0.191 0.000 3.306 657 C HA 0.636 5.095 4.460 -0.001 0.000 0.335 657 C C -0.285 174.770 174.990 0.107 0.000 1.382 657 C CA -0.895 58.188 59.018 0.108 0.000 1.254 657 C CB 2.288 30.046 27.740 0.030 0.000 1.555 657 C HN 0.451 nan 8.230 nan 0.000 0.463 658 E N 0.523 120.748 120.200 0.042 0.000 2.280 658 E HA 0.435 4.785 4.350 -0.001 0.000 0.264 658 E C -0.404 176.170 176.600 -0.044 0.000 1.064 658 E CA -0.244 56.161 56.400 0.008 0.000 0.900 658 E CB 1.082 30.778 29.700 -0.006 0.000 1.123 658 E HN 0.777 nan 8.360 nan 0.000 0.418 659 Q N 0.554 120.325 119.800 -0.049 0.000 2.286 659 Q HA -0.001 4.339 4.340 -0.001 0.000 0.290 659 Q C -0.830 175.025 176.000 -0.241 0.000 1.049 659 Q CA 0.570 56.308 55.803 -0.109 0.000 0.923 659 Q CB 0.251 28.967 28.738 -0.038 0.000 1.183 659 Q HN 0.257 nan 8.270 nan 0.000 0.383 660 T N 6.199 120.461 114.554 -0.486 0.000 2.834 660 T HA 0.197 4.546 4.350 -0.001 0.000 0.298 660 T C 0.500 174.884 174.700 -0.528 0.000 0.966 660 T CA -0.517 61.219 62.100 -0.606 0.000 1.141 660 T CB 0.563 68.789 68.868 -1.071 0.000 0.905 660 T HN 0.527 nan 8.240 nan 0.000 0.535 661 R N 1.906 122.200 120.500 -0.343 0.000 1.758 661 R HA 0.348 4.687 4.340 -0.001 0.000 0.141 661 R C 0.443 176.517 176.300 -0.377 0.000 2.075 661 R CA 0.052 55.915 56.100 -0.394 0.000 1.687 661 R CB -0.452 29.621 30.300 -0.379 0.000 1.239 661 R HN 0.434 nan 8.270 nan 0.000 0.477 662 F N 0.000 119.916 119.950 -0.057 0.000 2.286 662 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 662 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 662 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 662 F HN 0.000 nan 8.300 nan 0.000 0.574