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 2vkx_1_D DATA FIRST_RESID 497 DATA SEQUENCE ADTPSSPSID QVEPYSSTAQ VQFDEPEATG GVPILKYKAE WRAVGEEVWH DATA SEQUENCE SKWYDAKEAS MEGIVTIVGL KPETTYAVRL AALNGKGLGE ISAASEFKTQ DATA SEQUENCE PVREPSAPKL EGQRGEDGNS IKVNLIKQDD GGSPIRHYLV RYRALSSEWK DATA SEQUENCE PEIRLPSGSD HVMLKSLDWN AEYEVYVVAE NQQGKSKAAH FVFRTAAAH 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 497 A HA 0.000 nan 4.320 nan 0.000 0.244 497 A C 0.000 177.589 177.584 0.008 0.000 1.274 497 A CA 0.000 52.041 52.037 0.006 0.000 0.836 497 A CB 0.000 19.003 19.000 0.005 0.000 0.831 498 D N 1.530 121.936 120.400 0.010 0.000 2.746 498 D HA 0.416 5.057 4.640 0.001 0.000 0.211 498 D C -0.357 175.953 176.300 0.017 0.000 1.242 498 D CA 0.288 54.296 54.000 0.013 0.000 0.790 498 D CB 1.986 42.794 40.800 0.013 0.000 1.744 498 D HN 0.803 nan 8.370 nan 0.000 0.520 499 T N -0.681 113.886 114.554 0.021 0.000 2.902 499 T HA 0.707 5.058 4.350 0.001 0.000 0.280 499 T C -2.504 172.215 174.700 0.033 0.000 0.992 499 T CA -1.635 60.481 62.100 0.028 0.000 1.015 499 T CB 1.599 70.487 68.868 0.034 0.000 1.044 499 T HN -0.045 nan 8.240 nan 0.000 0.520 500 P HA 0.214 nan 4.420 nan 0.000 0.271 500 P C -0.293 177.042 177.300 0.058 0.000 1.244 500 P CA -0.504 62.628 63.100 0.052 0.000 0.793 500 P CB 0.310 32.048 31.700 0.064 0.000 0.984 501 S N -0.925 114.813 115.700 0.064 0.000 2.654 501 S HA 0.414 4.885 4.470 0.001 0.000 0.283 501 S C -0.164 174.484 174.600 0.080 0.000 1.180 501 S CA -0.730 57.505 58.200 0.058 0.000 1.021 501 S CB 0.310 63.539 63.200 0.048 0.000 1.018 501 S HN 0.487 nan 8.310 nan 0.000 0.532 502 S N 1.264 117.003 115.700 0.064 0.000 2.596 502 S HA 0.208 4.679 4.470 0.001 0.000 0.298 502 S C -2.378 172.279 174.600 0.094 0.000 1.255 502 S CA -0.674 57.569 58.200 0.071 0.000 1.083 502 S CB -0.865 62.360 63.200 0.041 0.000 0.837 502 S HN 0.562 nan 8.310 nan 0.000 0.499 503 P HA 0.186 nan 4.420 nan 0.000 0.273 503 P C -0.459 176.907 177.300 0.111 0.000 1.258 503 P CA -0.366 62.835 63.100 0.168 0.000 0.802 503 P CB 0.391 32.242 31.700 0.252 0.000 1.040 504 S N 0.244 116.012 115.700 0.113 0.000 2.596 504 S HA 0.458 4.928 4.470 0.001 0.000 0.318 504 S C -0.528 174.125 174.600 0.088 0.000 1.097 504 S CA -0.738 57.506 58.200 0.074 0.000 1.080 504 S CB -0.402 62.825 63.200 0.044 0.000 0.991 504 S HN 0.182 nan 8.310 nan 0.000 0.471 505 I N 5.236 125.845 120.570 0.065 0.000 2.308 505 I HA 0.214 4.384 4.170 0.001 0.000 0.293 505 I C 0.323 176.456 176.117 0.027 0.000 1.078 505 I CA -0.358 60.972 61.300 0.050 0.000 1.292 505 I CB 0.777 38.791 38.000 0.022 0.000 1.423 505 I HN 0.672 nan 8.210 nan 0.000 0.493 506 D N 4.273 124.686 120.400 0.022 0.000 2.277 506 D HA 0.026 4.666 4.640 0.001 0.000 0.209 506 D C 0.572 176.860 176.300 -0.019 0.000 0.970 506 D CA 0.956 54.956 54.000 -0.000 0.000 0.874 506 D CB 0.452 41.247 40.800 -0.009 0.000 0.982 506 D HN 0.485 nan 8.370 nan 0.000 0.504 507 Q N 0.281 120.060 119.800 -0.034 0.000 2.359 507 Q HA 0.514 4.855 4.340 0.001 0.000 0.274 507 Q C -1.106 174.817 176.000 -0.130 0.000 1.074 507 Q CA -0.623 55.137 55.803 -0.072 0.000 0.810 507 Q CB 3.660 32.357 28.738 -0.069 0.000 1.342 507 Q HN -0.188 nan 8.270 nan 0.000 0.427 508 V N 1.827 121.632 119.914 -0.182 0.000 2.498 508 V HA 0.173 4.294 4.120 0.001 0.000 0.283 508 V C -0.745 175.132 176.094 -0.362 0.000 1.015 508 V CA -0.678 61.424 62.300 -0.331 0.000 0.867 508 V CB 1.732 33.319 31.823 -0.393 0.000 1.025 508 V HN 0.638 nan 8.190 nan 0.000 0.441 509 E N 8.279 128.243 120.200 -0.394 0.000 2.046 509 E HA 0.492 4.842 4.350 0.001 0.000 0.279 509 E C -2.646 173.545 176.600 -0.681 0.000 0.989 509 E CA -2.119 54.011 56.400 -0.450 0.000 0.798 509 E CB 1.669 31.134 29.700 -0.391 0.000 1.086 509 E HN 0.398 nan 8.360 nan 0.000 0.399 510 P HA 0.242 nan 4.420 nan 0.000 0.290 510 P C -1.036 175.960 177.300 -0.508 0.000 1.275 510 P CA -0.340 62.469 63.100 -0.485 0.000 0.841 510 P CB 1.106 32.738 31.700 -0.113 0.000 1.042 511 Y N -0.290 119.982 120.300 -0.046 0.000 3.114 511 Y HA 0.274 4.825 4.550 0.001 0.000 0.325 511 Y C 2.403 178.305 175.900 0.005 0.000 1.397 511 Y CA -0.489 57.597 58.100 -0.025 0.000 1.008 511 Y CB -0.068 38.364 38.460 -0.047 0.000 1.338 511 Y HN 0.180 nan 8.280 nan 0.000 0.730 512 S N -0.081 115.736 115.700 0.196 0.000 2.345 512 S HA -0.125 4.345 4.470 0.001 0.000 0.219 512 S C 1.458 176.109 174.600 0.084 0.000 1.031 512 S CA 1.594 59.861 58.200 0.111 0.000 0.984 512 S CB -0.443 62.802 63.200 0.075 0.000 0.874 512 S HN 0.634 nan 8.310 nan 0.000 0.451 513 S N 0.400 116.136 115.700 0.061 0.000 2.603 513 S HA 0.248 4.719 4.470 0.001 0.000 0.232 513 S C 0.391 174.974 174.600 -0.028 0.000 1.016 513 S CA -0.083 58.127 58.200 0.016 0.000 0.976 513 S CB 0.193 63.399 63.200 0.009 0.000 0.921 513 S HN 0.521 nan 8.310 nan 0.000 0.516 514 T N -1.313 113.250 114.554 0.015 0.000 2.865 514 T HA 0.866 5.217 4.350 0.001 0.000 0.294 514 T C -1.027 173.652 174.700 -0.034 0.000 1.119 514 T CA -0.600 61.482 62.100 -0.030 0.000 1.007 514 T CB 1.676 70.555 68.868 0.019 0.000 1.225 514 T HN 0.813 nan 8.240 nan 0.000 0.515 515 A N 1.141 123.862 122.820 -0.164 0.000 2.465 515 A HA 0.626 4.946 4.320 0.001 0.000 0.292 515 A C -0.927 176.471 177.584 -0.311 0.000 1.041 515 A CA -0.889 50.952 52.037 -0.328 0.000 0.718 515 A CB 1.376 20.041 19.000 -0.558 0.000 1.266 515 A HN 0.780 nan 8.150 nan 0.000 0.403 516 Q N 1.502 121.131 119.800 -0.285 0.000 2.322 516 Q HA 0.479 4.819 4.340 0.001 0.000 0.256 516 Q C -0.757 175.078 176.000 -0.275 0.000 0.960 516 Q CA -0.476 55.200 55.803 -0.212 0.000 0.934 516 Q CB 1.931 30.618 28.738 -0.084 0.000 1.200 516 Q HN 0.473 nan 8.270 nan 0.000 0.435 517 V N 3.501 123.246 119.914 -0.283 0.000 2.347 517 V HA 0.180 4.301 4.120 0.001 0.000 0.280 517 V C -0.040 175.975 176.094 -0.131 0.000 1.021 517 V CA -0.686 61.457 62.300 -0.262 0.000 0.847 517 V CB 1.204 32.822 31.823 -0.341 0.000 0.990 517 V HN 0.717 nan 8.190 nan 0.000 0.444 518 Q N 4.698 124.479 119.800 -0.032 0.000 2.241 518 Q HA 0.682 5.023 4.340 0.001 0.000 0.254 518 Q C -0.913 175.219 176.000 0.219 0.000 0.917 518 Q CA -0.271 55.599 55.803 0.112 0.000 0.919 518 Q CB 2.125 30.870 28.738 0.012 0.000 1.237 518 Q HN 0.807 nan 8.270 nan 0.000 0.434 519 F N -1.254 118.602 119.950 -0.157 0.000 2.643 519 F HA 0.560 5.088 4.527 0.001 0.000 0.314 519 F C -0.789 174.946 175.800 -0.109 0.000 1.096 519 F CA -1.431 56.483 58.000 -0.142 0.000 0.953 519 F CB 1.626 40.501 39.000 -0.207 0.000 1.345 519 F HN 0.192 nan 8.300 nan 0.000 0.468 520 D N 1.724 122.046 120.400 -0.130 0.000 2.280 520 D HA 0.145 4.785 4.640 0.001 0.000 0.236 520 D C -0.637 175.565 176.300 -0.164 0.000 1.082 520 D CA -0.192 53.695 54.000 -0.188 0.000 0.834 520 D CB 1.850 42.609 40.800 -0.069 0.000 1.100 520 D HN 0.609 nan 8.370 nan 0.000 0.486 521 E N 2.746 122.811 120.200 -0.225 0.000 2.558 521 E HA 0.010 4.361 4.350 0.001 0.000 0.255 521 E C -1.786 174.838 176.600 0.040 0.000 0.968 521 E CA -0.799 55.567 56.400 -0.057 0.000 0.939 521 E CB 0.442 30.114 29.700 -0.047 0.000 0.921 521 E HN 0.172 nan 8.360 nan 0.000 0.477 522 P HA 0.001 nan 4.420 nan 0.000 0.252 522 P C 0.202 177.543 177.300 0.069 0.000 1.727 522 P CA 0.162 63.322 63.100 0.100 0.000 1.134 522 P CB 0.344 32.130 31.700 0.144 0.000 1.876 523 E N 3.249 123.474 120.200 0.041 0.000 2.339 523 E HA -0.181 4.170 4.350 0.001 0.000 0.201 523 E C 0.497 177.113 176.600 0.027 0.000 1.015 523 E CA 0.323 56.739 56.400 0.028 0.000 0.841 523 E CB 0.028 29.737 29.700 0.015 0.000 0.754 523 E HN 0.416 nan 8.360 nan 0.000 0.508 524 A N 1.708 124.548 122.820 0.032 0.000 2.981 524 A HA 0.172 4.493 4.320 0.001 0.000 0.280 524 A C -0.047 177.554 177.584 0.029 0.000 1.743 524 A CA 0.426 52.480 52.037 0.028 0.000 1.430 524 A CB -0.600 18.418 19.000 0.029 0.000 1.085 524 A HN 0.279 nan 8.150 nan 0.000 0.597 525 T N -1.956 112.612 114.554 0.023 0.000 2.883 525 T HA 0.661 5.011 4.350 0.001 0.000 0.301 525 T C 0.958 175.666 174.700 0.013 0.000 1.158 525 T CA -0.100 62.011 62.100 0.019 0.000 1.007 525 T CB 1.288 70.167 68.868 0.017 0.000 1.186 525 T HN 0.734 nan 8.240 nan 0.000 0.499 526 G N 1.019 109.825 108.800 0.011 0.000 2.345 526 G HA2 0.252 4.213 3.960 0.001 0.000 0.161 526 G HA3 0.252 4.213 3.960 0.001 0.000 0.161 526 G C 1.137 176.040 174.900 0.006 0.000 1.656 526 G CA 0.117 45.222 45.100 0.008 0.000 0.940 526 G HN 1.400 nan 8.290 nan 0.000 0.374 527 G N -1.567 107.235 108.800 0.004 0.000 3.452 527 G HA2 0.398 4.359 3.960 0.001 0.000 0.258 527 G HA3 0.398 4.359 3.960 0.001 0.000 0.258 527 G C 0.361 175.262 174.900 0.003 0.000 1.305 527 G CA 0.553 45.655 45.100 0.003 0.000 1.514 527 G HN 1.340 nan 8.290 nan 0.000 0.593 528 V N -1.037 118.880 119.914 0.004 0.000 5.872 528 V HA -0.124 3.997 4.120 0.001 0.000 0.326 528 V C -2.112 173.982 176.094 0.001 0.000 0.395 528 V CA 0.238 62.541 62.300 0.004 0.000 0.703 528 V CB -2.188 29.637 31.823 0.004 0.000 0.420 528 V HN 0.653 nan 8.190 nan 0.000 1.407 529 P HA 0.759 nan 4.420 nan 0.000 0.303 529 P C -0.678 176.612 177.300 -0.017 0.000 1.370 529 P CA -0.371 62.725 63.100 -0.007 0.000 0.854 529 P CB 1.723 33.420 31.700 -0.006 0.000 0.946 530 I N 5.086 125.637 120.570 -0.032 0.000 2.595 530 I HA 0.238 4.408 4.170 0.001 0.000 0.276 530 I C -0.120 175.934 176.117 -0.104 0.000 1.109 530 I CA -0.621 60.632 61.300 -0.079 0.000 1.084 530 I CB 1.333 39.287 38.000 -0.076 0.000 1.206 530 I HN 0.185 nan 8.210 nan 0.000 0.486 531 L N 4.378 125.548 121.223 -0.089 0.000 2.333 531 L HA 0.764 5.105 4.340 0.001 0.000 0.280 531 L C -0.661 176.181 176.870 -0.046 0.000 1.004 531 L CA -0.971 53.835 54.840 -0.057 0.000 0.820 531 L CB 1.451 43.493 42.059 -0.029 0.000 1.247 531 L HN 0.284 nan 8.230 nan 0.000 0.416 532 K N 0.809 121.204 120.400 -0.009 0.000 7.484 532 K HA -0.186 4.135 4.320 0.001 0.000 0.590 532 K C -1.539 175.117 176.600 0.093 0.000 2.588 532 K CA 0.887 57.261 56.287 0.144 0.000 2.018 532 K CB -0.859 31.792 32.500 0.251 0.000 2.133 532 K HN 0.704 nan 8.250 nan 0.000 0.239 533 Y N 0.504 121.013 120.300 0.347 0.000 2.409 533 Y HA 0.393 4.944 4.550 0.001 0.000 0.343 533 Y C 0.682 176.655 175.900 0.122 0.000 0.973 533 Y CA -0.617 57.615 58.100 0.220 0.000 1.064 533 Y CB 1.972 40.516 38.460 0.140 0.000 1.207 533 Y HN 0.417 nan 8.280 nan 0.000 0.452 534 K N 2.708 123.127 120.400 0.031 0.000 2.293 534 K HA 0.823 5.143 4.320 0.001 0.000 0.267 534 K C -1.192 175.316 176.600 -0.153 0.000 1.010 534 K CA -0.443 55.578 56.287 -0.444 0.000 0.875 534 K CB 0.625 32.605 32.500 -0.867 0.000 1.106 534 K HN 0.779 nan 8.250 nan 0.000 0.450 535 A N 4.411 127.228 122.820 -0.004 0.000 2.324 535 A HA 0.467 4.788 4.320 0.001 0.000 0.330 535 A C -1.057 176.698 177.584 0.284 0.000 1.165 535 A CA -0.626 51.512 52.037 0.169 0.000 0.813 535 A CB 0.856 20.046 19.000 0.317 0.000 1.197 535 A HN 0.841 nan 8.150 nan 0.000 0.484 536 E N 0.772 121.177 120.200 0.341 0.000 2.275 536 E HA 0.470 4.820 4.350 0.001 0.000 0.270 536 E C -1.694 175.352 176.600 0.743 0.000 0.882 536 E CA -0.279 56.344 56.400 0.372 0.000 0.758 536 E CB 1.891 31.642 29.700 0.084 0.000 1.195 536 E HN 0.719 nan 8.360 nan 0.000 0.419 537 W N 1.983 123.557 121.300 0.456 0.000 3.127 537 W HA 0.661 5.322 4.660 0.001 0.000 0.330 537 W C -1.210 175.428 176.519 0.198 0.000 1.187 537 W CA -1.117 56.455 57.345 0.378 0.000 1.198 537 W CB 1.350 30.985 29.460 0.291 0.000 1.408 537 W HN 0.314 nan 8.180 nan 0.000 0.529 538 R N 2.823 123.320 120.500 -0.006 0.000 2.518 538 R HA 0.566 4.907 4.340 0.001 0.000 0.287 538 R C -0.685 175.451 176.300 -0.273 0.000 1.135 538 R CA -0.689 55.181 56.100 -0.384 0.000 0.967 538 R CB 1.661 31.258 30.300 -1.172 0.000 1.212 538 R HN 0.961 nan 8.270 nan 0.000 0.422 539 A N 3.877 126.559 122.820 -0.230 0.000 2.563 539 A HA 0.085 4.406 4.320 0.001 0.000 0.256 539 A C 0.481 177.768 177.584 -0.496 0.000 1.056 539 A CA 0.063 51.691 52.037 -0.683 0.000 0.775 539 A CB 0.074 18.727 19.000 -0.578 0.000 0.973 539 A HN 0.564 nan 8.150 nan 0.000 0.516 540 V N 3.213 122.837 119.914 -0.482 0.000 2.726 540 V HA 0.213 4.334 4.120 0.001 0.000 0.304 540 V C 1.759 177.684 176.094 -0.282 0.000 1.115 540 V CA 2.190 64.287 62.300 -0.339 0.000 1.264 540 V CB 0.003 31.662 31.823 -0.273 0.000 0.867 540 V HN 2.125 nan 8.190 nan 0.000 0.498 541 G N 3.379 112.038 108.800 -0.235 0.000 2.176 541 G HA2 -0.206 3.755 3.960 0.001 0.000 0.253 541 G HA3 -0.206 3.755 3.960 0.001 0.000 0.253 541 G C 0.056 174.845 174.900 -0.185 0.000 0.979 541 G CA 0.338 45.329 45.100 -0.181 0.000 0.641 541 G HN 0.680 nan 8.290 nan 0.000 0.530 542 E N -0.590 119.465 120.200 -0.241 0.000 2.243 542 E HA 0.526 4.876 4.350 0.001 0.000 0.260 542 E C 1.011 177.467 176.600 -0.239 0.000 0.985 542 E CA -0.612 55.654 56.400 -0.223 0.000 0.858 542 E CB 1.185 30.743 29.700 -0.237 0.000 1.210 542 E HN 0.108 nan 8.360 nan 0.000 0.411 543 E N 0.333 120.420 120.200 -0.189 0.000 1.994 543 E HA -0.063 4.288 4.350 0.001 0.000 0.197 543 E C 0.045 176.539 176.600 -0.176 0.000 0.982 543 E CA 0.814 57.123 56.400 -0.151 0.000 0.855 543 E CB -0.095 29.546 29.700 -0.098 0.000 0.806 543 E HN 0.221 nan 8.360 nan 0.000 0.495 544 V N 0.480 120.291 119.914 -0.172 0.000 2.904 544 V HA 0.145 4.265 4.120 0.001 0.000 0.305 544 V C -0.362 175.566 176.094 -0.278 0.000 1.067 544 V CA -0.432 61.797 62.300 -0.119 0.000 1.044 544 V CB 0.828 32.607 31.823 -0.073 0.000 1.050 544 V HN 0.332 nan 8.190 nan 0.000 0.475 545 W N 1.919 123.053 121.300 -0.276 0.000 2.316 545 W HA 0.449 5.110 4.660 0.001 0.000 0.321 545 W C 0.576 176.813 176.519 -0.469 0.000 1.203 545 W CA -0.168 56.970 57.345 -0.346 0.000 1.214 545 W CB 0.161 29.495 29.460 -0.210 0.000 1.169 545 W HN 0.547 nan 8.180 nan 0.000 0.561 546 H N 0.856 119.699 119.070 -0.379 0.000 2.490 546 H HA 0.619 5.176 4.556 0.001 0.000 0.354 546 H C 0.204 175.012 175.328 -0.865 0.000 1.365 546 H CA -0.105 55.492 56.048 -0.752 0.000 1.413 546 H CB 1.516 30.454 29.762 -1.373 0.000 1.631 546 H HN 0.373 nan 8.280 nan 0.000 0.607 547 S N -0.216 115.072 115.700 -0.685 0.000 2.597 547 S HA 0.487 4.958 4.470 0.001 0.000 0.274 547 S C -1.178 173.418 174.600 -0.007 0.000 1.132 547 S CA -1.148 56.855 58.200 -0.329 0.000 0.835 547 S CB 2.628 65.712 63.200 -0.194 0.000 1.092 547 S HN 0.725 nan 8.310 nan 0.000 0.457 548 K N 0.258 120.730 120.400 0.120 0.000 2.562 548 K HA 0.546 4.867 4.320 0.001 0.000 0.267 548 K C -2.097 174.387 176.600 -0.193 0.000 0.938 548 K CA -0.653 55.658 56.287 0.040 0.000 0.840 548 K CB 1.228 33.794 32.500 0.110 0.000 1.390 548 K HN 0.673 nan 8.250 nan 0.000 0.428 549 W N 2.171 123.383 121.300 -0.146 0.000 2.449 549 W HA 0.464 5.124 4.660 0.001 0.000 0.331 549 W C -0.721 175.611 176.519 -0.313 0.000 1.119 549 W CA -0.126 57.167 57.345 -0.087 0.000 1.240 549 W CB 0.802 30.249 29.460 -0.021 0.000 1.251 549 W HN 0.341 nan 8.180 nan 0.000 0.576 550 Y N 0.782 121.284 120.300 0.337 0.000 2.477 550 Y HA 0.153 4.704 4.550 0.001 0.000 0.347 550 Y C -0.089 175.971 175.900 0.266 0.000 0.981 550 Y CA -1.413 56.836 58.100 0.249 0.000 1.033 550 Y CB 1.507 40.080 38.460 0.188 0.000 1.245 550 Y HN 0.294 nan 8.280 nan 0.000 0.455 551 D N 2.001 122.603 120.400 0.337 0.000 2.363 551 D HA 0.186 4.827 4.640 0.001 0.000 0.263 551 D C 0.998 177.465 176.300 0.278 0.000 1.258 551 D CA 0.539 54.682 54.000 0.238 0.000 0.907 551 D CB 1.299 42.197 40.800 0.164 0.000 1.107 551 D HN 0.699 nan 8.370 nan 0.000 0.495 552 A N 4.913 127.852 122.820 0.199 0.000 1.927 552 A HA -0.294 4.027 4.320 0.001 0.000 0.220 552 A C 2.013 179.729 177.584 0.220 0.000 1.185 552 A CA 2.164 54.296 52.037 0.159 0.000 0.639 552 A CB -0.577 18.335 19.000 -0.146 0.000 0.820 552 A HN 0.678 nan 8.150 nan 0.000 0.451 553 K N -0.252 120.231 120.400 0.137 0.000 1.978 553 K HA -0.211 4.110 4.320 0.001 0.000 0.214 553 K C 2.129 178.810 176.600 0.136 0.000 1.049 553 K CA 1.950 58.305 56.287 0.113 0.000 0.939 553 K CB -0.336 32.210 32.500 0.076 0.000 0.721 553 K HN 0.565 nan 8.250 nan 0.000 0.441 554 E N -0.511 119.775 120.200 0.144 0.000 2.085 554 E HA -0.243 4.107 4.350 0.001 0.000 0.194 554 E C 1.783 178.480 176.600 0.162 0.000 0.994 554 E CA 1.254 57.736 56.400 0.137 0.000 0.801 554 E CB -0.194 29.590 29.700 0.141 0.000 0.743 554 E HN 0.469 nan 8.360 nan 0.000 0.453 555 A N 0.410 123.375 122.820 0.242 0.000 1.873 555 A HA -0.138 4.182 4.320 0.001 0.000 0.215 555 A C 2.366 180.094 177.584 0.239 0.000 1.186 555 A CA 1.669 53.872 52.037 0.276 0.000 0.616 555 A CB -0.560 18.695 19.000 0.426 0.000 0.823 555 A HN 0.270 nan 8.150 nan 0.000 0.442 556 S N -0.125 115.728 115.700 0.256 0.000 2.387 556 S HA -0.230 4.240 4.470 0.001 0.000 0.230 556 S C 1.993 176.618 174.600 0.041 0.000 1.035 556 S CA 1.894 60.168 58.200 0.123 0.000 1.014 556 S CB -0.488 62.796 63.200 0.140 0.000 0.836 556 S HN 0.582 nan 8.310 nan 0.000 0.466 557 M N 1.190 120.828 119.600 0.063 0.000 2.126 557 M HA -0.159 4.321 4.480 0.001 0.000 0.259 557 M C 2.251 178.562 176.300 0.017 0.000 1.073 557 M CA 1.655 56.975 55.300 0.034 0.000 1.103 557 M CB -0.675 31.951 32.600 0.044 0.000 1.284 557 M HN 0.265 nan 8.290 nan 0.000 0.420 558 E N -0.310 119.910 120.200 0.035 0.000 2.204 558 E HA -0.060 4.291 4.350 0.001 0.000 0.194 558 E C 1.306 177.909 176.600 0.005 0.000 0.989 558 E CA 0.634 57.047 56.400 0.023 0.000 0.824 558 E CB -0.177 29.545 29.700 0.036 0.000 0.756 558 E HN 0.785 nan 8.360 nan 0.000 0.477 559 G N 1.706 110.503 108.800 -0.005 0.000 2.162 559 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 559 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 559 G C 0.257 175.218 174.900 0.101 0.000 0.976 559 G CA 0.752 45.790 45.100 -0.104 0.000 0.655 559 G HN 0.420 nan 8.290 nan 0.000 0.533 560 I N -2.883 117.809 120.570 0.205 0.000 2.994 560 I HA 0.867 5.038 4.170 0.001 0.000 0.306 560 I C -0.189 175.899 176.117 -0.049 0.000 1.195 560 I CA -1.540 59.849 61.300 0.148 0.000 1.001 560 I CB 2.483 40.488 38.000 0.008 0.000 1.244 560 I HN 0.480 nan 8.210 nan 0.000 0.437 561 V N 0.366 120.076 119.914 -0.340 0.000 2.823 561 V HA 0.753 4.874 4.120 0.001 0.000 0.312 561 V C -0.389 175.404 176.094 -0.502 0.000 1.072 561 V CA -0.324 61.587 62.300 -0.647 0.000 0.937 561 V CB 1.542 32.632 31.823 -1.221 0.000 1.013 561 V HN 0.865 nan 8.190 nan 0.000 0.430 562 T N 5.472 119.785 114.554 -0.401 0.000 2.815 562 T HA 0.605 4.956 4.350 0.001 0.000 0.289 562 T C -0.060 174.528 174.700 -0.187 0.000 1.000 562 T CA -0.199 61.762 62.100 -0.230 0.000 0.958 562 T CB 0.750 69.563 68.868 -0.091 0.000 0.944 562 T HN 0.877 nan 8.240 nan 0.000 0.442 563 I N 2.074 122.445 120.570 -0.332 0.000 2.472 563 I HA 0.761 4.932 4.170 0.001 0.000 0.290 563 I C 0.338 176.205 176.117 -0.416 0.000 1.016 563 I CA -0.923 60.067 61.300 -0.516 0.000 1.348 563 I CB 0.693 38.072 38.000 -1.035 0.000 1.417 563 I HN 0.366 nan 8.210 nan 0.000 0.521 564 V N 1.601 121.310 119.914 -0.342 0.000 3.181 564 V HA 0.936 5.057 4.120 0.001 0.000 0.314 564 V C 0.710 176.733 176.094 -0.117 0.000 1.173 564 V CA -0.149 62.045 62.300 -0.177 0.000 1.052 564 V CB 0.923 32.707 31.823 -0.065 0.000 1.123 564 V HN 1.332 nan 8.190 nan 0.000 0.454 565 G N 0.496 109.268 108.800 -0.047 0.000 2.176 565 G HA2 -0.169 3.792 3.960 0.001 0.000 0.252 565 G HA3 -0.169 3.792 3.960 0.001 0.000 0.252 565 G C -0.275 174.643 174.900 0.029 0.000 1.024 565 G CA 0.554 45.660 45.100 0.011 0.000 0.755 565 G HN 0.996 nan 8.290 nan 0.000 0.507 566 L N -0.848 120.349 121.223 -0.042 0.000 2.421 566 L HA 0.518 4.858 4.340 0.001 0.000 0.263 566 L C 0.944 177.869 176.870 0.091 0.000 1.122 566 L CA -0.725 54.084 54.840 -0.052 0.000 0.804 566 L CB 0.766 42.643 42.059 -0.303 0.000 1.150 566 L HN 0.024 nan 8.230 nan 0.000 0.457 567 K N 1.554 122.104 120.400 0.249 0.000 2.143 567 K HA 0.390 4.711 4.320 0.001 0.000 0.272 567 K C -2.418 174.301 176.600 0.198 0.000 1.001 567 K CA -1.694 54.718 56.287 0.207 0.000 0.915 567 K CB 1.077 33.702 32.500 0.209 0.000 1.047 567 K HN 0.213 nan 8.250 nan 0.000 0.458 568 P HA -0.013 nan 4.420 nan 0.000 0.272 568 P C -0.799 176.559 177.300 0.098 0.000 1.230 568 P CA -0.025 63.138 63.100 0.106 0.000 0.788 568 P CB 0.391 32.133 31.700 0.070 0.000 0.949 569 E N -1.924 118.328 120.200 0.087 0.000 2.403 569 E HA -0.193 4.158 4.350 0.001 0.000 0.241 569 E C -0.628 175.995 176.600 0.038 0.000 1.201 569 E CA 0.864 57.298 56.400 0.057 0.000 0.721 569 E CB -1.835 27.886 29.700 0.034 0.000 1.245 569 E HN 0.441 nan 8.360 nan 0.000 0.392 570 T N 0.240 114.838 114.554 0.073 0.000 2.863 570 T HA 0.342 4.693 4.350 0.001 0.000 0.285 570 T C 0.065 174.704 174.700 -0.102 0.000 1.009 570 T CA -0.577 61.501 62.100 -0.036 0.000 0.989 570 T CB 1.962 70.812 68.868 -0.031 0.000 1.004 570 T HN -0.092 nan 8.240 nan 0.000 0.455 571 T N 2.971 117.359 114.554 -0.278 0.000 2.856 571 T HA 0.528 4.878 4.350 0.001 0.000 0.292 571 T C -0.985 173.348 174.700 -0.611 0.000 0.980 571 T CA -0.077 61.830 62.100 -0.322 0.000 1.091 571 T CB 0.163 68.889 68.868 -0.236 0.000 0.936 571 T HN 0.416 nan 8.240 nan 0.000 0.503 572 Y N 0.087 120.006 120.300 -0.635 0.000 2.634 572 Y HA 0.635 5.185 4.550 0.001 0.000 0.340 572 Y C -0.079 175.510 175.900 -0.518 0.000 1.058 572 Y CA -1.259 56.460 58.100 -0.635 0.000 1.081 572 Y CB 1.885 39.829 38.460 -0.859 0.000 1.295 572 Y HN 0.733 nan 8.280 nan 0.000 0.487 573 A N 1.201 124.001 122.820 -0.033 0.000 2.374 573 A HA 0.765 5.085 4.320 0.001 0.000 0.305 573 A C -1.879 175.938 177.584 0.389 0.000 1.053 573 A CA -0.716 51.390 52.037 0.115 0.000 0.726 573 A CB 1.506 20.499 19.000 -0.011 0.000 1.229 573 A HN 0.572 nan 8.150 nan 0.000 0.431 574 V N 3.609 123.817 119.914 0.490 0.000 2.841 574 V HA 0.926 5.047 4.120 0.001 0.000 0.310 574 V C -0.956 175.352 176.094 0.357 0.000 1.090 574 V CA -0.690 61.922 62.300 0.520 0.000 0.930 574 V CB 2.056 34.155 31.823 0.459 0.000 1.014 574 V HN 1.197 nan 8.190 nan 0.000 0.425 575 R N 5.521 126.191 120.500 0.284 0.000 2.707 575 R HA 0.753 5.093 4.340 0.001 0.000 0.272 575 R C -2.116 174.206 176.300 0.037 0.000 1.011 575 R CA -0.981 55.187 56.100 0.114 0.000 0.893 575 R CB 1.964 32.287 30.300 0.038 0.000 1.233 575 R HN 0.595 nan 8.270 nan 0.000 0.464 576 L N 0.950 122.166 121.223 -0.012 0.000 2.333 576 L HA 0.894 5.235 4.340 0.001 0.000 0.269 576 L C -0.586 176.282 176.870 -0.004 0.000 1.010 576 L CA -1.194 53.619 54.840 -0.045 0.000 0.818 576 L CB 2.207 44.185 42.059 -0.135 0.000 1.306 576 L HN 0.949 nan 8.230 nan 0.000 0.430 577 A N 1.388 124.220 122.820 0.020 0.000 2.427 577 A HA 0.855 5.175 4.320 0.001 0.000 0.298 577 A C -0.808 176.876 177.584 0.167 0.000 1.036 577 A CA -0.414 51.656 52.037 0.056 0.000 0.701 577 A CB 1.702 20.685 19.000 -0.029 0.000 1.250 577 A HN 0.750 nan 8.150 nan 0.000 0.412 578 A N 1.263 124.205 122.820 0.203 0.000 2.282 578 A HA 0.856 5.177 4.320 0.001 0.000 0.319 578 A C -0.605 177.044 177.584 0.109 0.000 1.121 578 A CA -0.465 51.686 52.037 0.190 0.000 0.836 578 A CB 0.872 19.995 19.000 0.205 0.000 1.146 578 A HN 1.972 nan 8.150 nan 0.000 0.494 579 L N 1.800 123.059 121.223 0.061 0.000 2.505 579 L HA 0.558 4.898 4.340 0.001 0.000 0.266 579 L C -1.313 175.574 176.870 0.029 0.000 0.954 579 L CA -0.609 54.288 54.840 0.096 0.000 0.852 579 L CB 1.893 44.099 42.059 0.245 0.000 1.282 579 L HN 0.938 nan 8.230 nan 0.000 0.403 580 N N 2.761 121.475 118.700 0.022 0.000 2.457 580 N HA 0.498 5.238 4.740 0.001 0.000 0.290 580 N C 0.902 176.414 175.510 0.003 0.000 1.232 580 N CA -0.331 52.719 53.050 0.001 0.000 0.852 580 N CB 1.118 39.605 38.487 0.000 0.000 1.313 580 N HN 0.516 nan 8.380 nan 0.000 0.522 581 G N 0.078 108.874 108.800 -0.007 0.000 2.606 581 G HA2 -0.355 3.606 3.960 0.001 0.000 0.223 581 G HA3 -0.355 3.606 3.960 0.001 0.000 0.223 581 G C 0.972 175.869 174.900 -0.004 0.000 1.106 581 G CA 0.978 46.072 45.100 -0.010 0.000 0.745 581 G HN 0.545 nan 8.290 nan 0.000 0.597 582 K N 0.666 121.068 120.400 0.004 0.000 2.439 582 K HA 0.224 4.545 4.320 0.001 0.000 0.197 582 K C 1.418 178.026 176.600 0.014 0.000 1.041 582 K CA 0.809 57.100 56.287 0.007 0.000 0.970 582 K CB -0.143 32.363 32.500 0.010 0.000 0.773 582 K HN 0.564 nan 8.250 nan 0.000 0.479 583 G N 0.285 109.098 108.800 0.022 0.000 2.292 583 G HA2 0.046 4.007 3.960 0.001 0.000 0.194 583 G HA3 0.046 4.007 3.960 0.001 0.000 0.194 583 G C -2.042 172.900 174.900 0.070 0.000 1.329 583 G CA -0.684 44.438 45.100 0.037 0.000 1.100 583 G HN 0.065 nan 8.290 nan 0.000 0.470 584 L N 1.745 123.019 121.223 0.084 0.000 2.341 584 L HA 0.802 5.143 4.340 0.001 0.000 0.278 584 L C 0.986 177.899 176.870 0.071 0.000 1.005 584 L CA 0.515 55.423 54.840 0.113 0.000 0.818 584 L CB 1.201 43.350 42.059 0.150 0.000 1.259 584 L HN 1.355 nan 8.230 nan 0.000 0.418 585 G N 3.066 111.908 108.800 0.071 0.000 2.621 585 G HA2 0.242 4.203 3.960 0.001 0.000 0.271 585 G HA3 0.242 4.203 3.960 0.001 0.000 0.271 585 G C -0.490 174.431 174.900 0.035 0.000 1.236 585 G CA -0.583 44.549 45.100 0.053 0.000 0.958 585 G HN 0.707 nan 8.290 nan 0.000 0.512 586 E N -0.803 119.414 120.200 0.028 0.000 2.404 586 E HA 0.165 4.516 4.350 0.001 0.000 0.261 586 E C 0.489 177.090 176.600 0.001 0.000 1.074 586 E CA 0.014 56.419 56.400 0.009 0.000 0.917 586 E CB 1.127 30.833 29.700 0.011 0.000 0.965 586 E HN 0.460 nan 8.360 nan 0.000 0.433 587 I N -0.655 119.896 120.570 -0.032 0.000 2.474 587 I HA 0.200 4.370 4.170 0.001 0.000 0.287 587 I C 0.557 176.657 176.117 -0.028 0.000 1.048 587 I CA -0.734 60.533 61.300 -0.056 0.000 1.383 587 I CB 1.091 39.012 38.000 -0.131 0.000 1.412 587 I HN 0.367 nan 8.210 nan 0.000 0.531 588 S N 4.889 120.583 115.700 -0.010 0.000 2.626 588 S HA 0.591 5.061 4.470 0.001 0.000 0.257 588 S C 0.458 175.066 174.600 0.013 0.000 1.288 588 S CA -0.397 57.812 58.200 0.015 0.000 0.980 588 S CB 0.930 64.149 63.200 0.031 0.000 0.975 588 S HN 1.064 nan 8.310 nan 0.000 0.577 589 A N 0.466 123.305 122.820 0.033 0.000 2.425 589 A HA 0.608 4.929 4.320 0.001 0.000 0.242 589 A C 0.678 178.308 177.584 0.077 0.000 1.077 589 A CA -0.183 51.882 52.037 0.046 0.000 0.781 589 A CB -0.698 18.330 19.000 0.047 0.000 1.020 589 A HN 1.553 nan 8.150 nan 0.000 0.494 590 A N 1.106 123.993 122.820 0.112 0.000 2.401 590 A HA 0.532 4.853 4.320 0.001 0.000 0.259 590 A C 0.502 178.181 177.584 0.158 0.000 1.103 590 A CA 0.305 52.451 52.037 0.182 0.000 0.789 590 A CB 0.165 19.317 19.000 0.254 0.000 1.035 590 A HN 1.255 nan 8.150 nan 0.000 0.491 591 S N 1.446 117.262 115.700 0.193 0.000 2.498 591 S HA 0.390 4.861 4.470 0.001 0.000 0.317 591 S C -0.529 174.232 174.600 0.268 0.000 1.090 591 S CA -0.525 57.786 58.200 0.185 0.000 1.089 591 S CB 0.639 63.930 63.200 0.151 0.000 0.997 591 S HN 0.743 nan 8.310 nan 0.000 0.470 592 E N 3.433 123.756 120.200 0.204 0.000 2.191 592 E HA 0.632 4.982 4.350 0.001 0.000 0.278 592 E C -0.933 175.816 176.600 0.249 0.000 0.972 592 E CA -0.578 55.917 56.400 0.158 0.000 0.804 592 E CB 0.903 30.634 29.700 0.051 0.000 1.110 592 E HN 0.610 nan 8.360 nan 0.000 0.394 593 F N 0.688 120.674 119.950 0.060 0.000 2.745 593 F HA 0.574 5.101 4.527 0.001 0.000 0.316 593 F C -1.387 174.457 175.800 0.073 0.000 1.155 593 F CA -1.250 56.774 58.000 0.041 0.000 0.937 593 F CB 1.234 40.241 39.000 0.012 0.000 1.361 593 F HN 0.114 nan 8.300 nan 0.000 0.472 594 K N 1.629 122.143 120.400 0.190 0.000 2.426 594 K HA 0.423 4.743 4.320 0.001 0.000 0.254 594 K C -0.800 175.932 176.600 0.220 0.000 0.936 594 K CA -0.509 55.836 56.287 0.097 0.000 0.801 594 K CB 1.930 34.457 32.500 0.044 0.000 1.139 594 K HN 1.002 nan 8.250 nan 0.000 0.424 595 T N 0.746 115.445 114.554 0.241 0.000 2.898 595 T HA 0.124 4.475 4.350 0.001 0.000 0.301 595 T C 0.341 175.117 174.700 0.128 0.000 1.049 595 T CA -0.431 61.798 62.100 0.214 0.000 1.095 595 T CB 0.834 69.834 68.868 0.220 0.000 0.976 595 T HN 0.574 nan 8.240 nan 0.000 0.539 596 Q N 2.115 121.976 119.800 0.102 0.000 2.382 596 Q HA 0.345 4.686 4.340 0.001 0.000 0.229 596 Q C -2.134 173.911 176.000 0.076 0.000 1.006 596 Q CA -1.869 53.981 55.803 0.079 0.000 0.916 596 Q CB 0.370 29.158 28.738 0.083 0.000 1.235 596 Q HN 0.585 nan 8.270 nan 0.000 0.512 597 P HA 0.083 nan 4.420 nan 0.000 0.282 597 P C -0.656 176.669 177.300 0.042 0.000 1.259 597 P CA -0.425 62.703 63.100 0.046 0.000 0.826 597 P CB 1.026 32.746 31.700 0.034 0.000 1.064 598 V N 0.730 120.663 119.914 0.033 0.000 2.732 598 V HA 0.479 4.600 4.120 0.001 0.000 0.297 598 V C 0.144 176.247 176.094 0.015 0.000 1.060 598 V CA -0.271 62.043 62.300 0.022 0.000 1.038 598 V CB 0.211 32.042 31.823 0.012 0.000 1.003 598 V HN 0.492 nan 8.190 nan 0.000 0.481 599 R N 1.621 122.127 120.500 0.009 0.000 2.930 599 R HA 0.526 4.866 4.340 0.001 0.000 0.257 599 R C -0.830 175.468 176.300 -0.004 0.000 1.107 599 R CA -1.040 55.063 56.100 0.006 0.000 0.999 599 R CB 1.093 31.401 30.300 0.013 0.000 1.209 599 R HN 0.752 nan 8.270 nan 0.000 0.486 600 E N 3.395 123.594 120.200 -0.002 0.000 2.376 600 E HA 0.081 4.432 4.350 0.001 0.000 0.266 600 E C -1.995 174.601 176.600 -0.006 0.000 1.009 600 E CA -1.289 55.106 56.400 -0.008 0.000 0.902 600 E CB 0.357 30.057 29.700 -0.000 0.000 0.972 600 E HN 0.276 nan 8.360 nan 0.000 0.439 601 P HA 0.065 nan 4.420 nan 0.000 0.274 601 P C -0.428 176.879 177.300 0.012 0.000 1.246 601 P CA -0.378 62.716 63.100 -0.011 0.000 0.795 601 P CB 0.787 32.466 31.700 -0.035 0.000 1.006 602 S N -0.088 115.626 115.700 0.023 0.000 2.601 602 S HA 0.463 4.934 4.470 0.001 0.000 0.271 602 S C 0.458 175.095 174.600 0.062 0.000 1.305 602 S CA -0.495 57.728 58.200 0.039 0.000 1.022 602 S CB 0.543 63.764 63.200 0.035 0.000 0.940 602 S HN 0.665 nan 8.310 nan 0.000 0.525 603 A N 3.598 126.461 122.820 0.072 0.000 2.386 603 A HA 0.530 4.850 4.320 0.001 0.000 0.248 603 A C -2.091 175.547 177.584 0.091 0.000 1.082 603 A CA -1.249 50.847 52.037 0.098 0.000 0.789 603 A CB -0.436 18.623 19.000 0.099 0.000 1.025 603 A HN 0.558 nan 8.150 nan 0.000 0.490 604 P HA 0.253 nan 4.420 nan 0.000 0.276 604 P C -0.995 176.312 177.300 0.012 0.000 1.252 604 P CA -0.450 62.672 63.100 0.038 0.000 0.802 604 P CB 0.682 32.356 31.700 -0.042 0.000 1.035 605 K N 1.617 122.011 120.400 -0.009 0.000 2.172 605 K HA 0.439 4.760 4.320 0.001 0.000 0.276 605 K C 0.030 176.602 176.600 -0.046 0.000 1.013 605 K CA -0.544 55.740 56.287 -0.004 0.000 0.913 605 K CB 0.497 32.997 32.500 0.000 0.000 1.055 605 K HN 0.486 nan 8.250 nan 0.000 0.461 606 L N 1.810 123.012 121.223 -0.035 0.000 2.309 606 L HA 0.394 4.734 4.340 0.001 0.000 0.282 606 L C 0.359 177.146 176.870 -0.139 0.000 1.036 606 L CA -0.567 54.194 54.840 -0.133 0.000 0.806 606 L CB 1.297 43.270 42.059 -0.144 0.000 1.220 606 L HN 0.572 nan 8.230 nan 0.000 0.429 607 E N 1.845 121.895 120.200 -0.250 0.000 2.218 607 E HA 0.466 4.817 4.350 0.001 0.000 0.263 607 E C -0.564 175.826 176.600 -0.350 0.000 0.879 607 E CA -0.672 55.616 56.400 -0.188 0.000 0.762 607 E CB 1.948 31.580 29.700 -0.113 0.000 1.166 607 E HN 0.723 nan 8.360 nan 0.000 0.415 608 G N 3.052 111.694 108.800 -0.264 0.000 2.415 608 G HA2 0.290 4.251 3.960 0.001 0.000 0.269 608 G HA3 0.290 4.251 3.960 0.001 0.000 0.269 608 G C -0.769 174.053 174.900 -0.131 0.000 1.209 608 G CA -0.132 44.812 45.100 -0.260 0.000 0.835 608 G HN 0.515 nan 8.290 nan 0.000 0.534 609 Q N 0.293 119.984 119.800 -0.181 0.000 2.418 609 Q HA 0.318 4.658 4.340 0.001 0.000 0.282 609 Q C -0.425 175.484 176.000 -0.151 0.000 1.044 609 Q CA -0.901 54.818 55.803 -0.141 0.000 0.813 609 Q CB 2.169 30.807 28.738 -0.166 0.000 1.428 609 Q HN 0.622 nan 8.270 nan 0.000 0.402 610 R N 0.651 121.086 120.500 -0.108 0.000 2.537 610 R HA 0.270 4.611 4.340 0.001 0.000 0.280 610 R C 0.449 176.672 176.300 -0.128 0.000 1.058 610 R CA 0.580 56.619 56.100 -0.101 0.000 1.057 610 R CB 0.447 30.711 30.300 -0.059 0.000 0.973 610 R HN 0.695 nan 8.270 nan 0.000 0.438 611 G N 0.781 109.498 108.800 -0.137 0.000 2.510 611 G HA2 -0.024 3.937 3.960 0.001 0.000 0.280 611 G HA3 -0.024 3.937 3.960 0.001 0.000 0.280 611 G C 0.640 175.487 174.900 -0.089 0.000 1.386 611 G CA -0.335 44.682 45.100 -0.138 0.000 1.047 611 G HN 0.824 nan 8.290 nan 0.000 0.527 612 E N -1.039 119.117 120.200 -0.074 0.000 2.106 612 E HA -0.038 4.312 4.350 0.001 0.000 0.192 612 E C -0.198 176.396 176.600 -0.009 0.000 0.984 612 E CA 1.035 57.412 56.400 -0.038 0.000 0.806 612 E CB 0.044 29.727 29.700 -0.028 0.000 0.750 612 E HN 0.315 nan 8.360 nan 0.000 0.458 613 D N -0.932 119.461 120.400 -0.012 0.000 2.553 613 D HA 0.195 4.836 4.640 0.001 0.000 0.249 613 D C 0.832 177.142 176.300 0.017 0.000 1.062 613 D CA -0.179 53.847 54.000 0.044 0.000 1.085 613 D CB 1.163 42.020 40.800 0.094 0.000 1.350 613 D HN 0.132 nan 8.370 nan 0.000 0.575 614 G N -0.319 108.562 108.800 0.134 0.000 2.509 614 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 614 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 614 G C 0.646 175.411 174.900 -0.226 0.000 1.124 614 G CA 0.426 45.594 45.100 0.113 0.000 0.776 614 G HN 0.622 nan 8.290 nan 0.000 0.547 615 N N -0.876 117.476 118.700 -0.579 0.000 2.535 615 N HA 0.323 5.064 4.740 0.001 0.000 0.294 615 N C -0.145 175.146 175.510 -0.365 0.000 1.408 615 N CA -0.139 52.502 53.050 -0.681 0.000 0.927 615 N CB 0.866 38.523 38.487 -1.383 0.000 1.276 615 N HN 0.182 nan 8.380 nan 0.000 0.505 616 S N 0.030 115.584 115.700 -0.243 0.000 2.651 616 S HA 0.685 5.156 4.470 0.001 0.000 0.279 616 S C -0.939 173.504 174.600 -0.262 0.000 1.148 616 S CA -0.840 57.221 58.200 -0.233 0.000 0.837 616 S CB 2.183 65.275 63.200 -0.180 0.000 1.138 616 S HN 0.261 nan 8.310 nan 0.000 0.478 617 I N 0.127 120.489 120.570 -0.348 0.000 2.785 617 I HA 0.483 4.653 4.170 0.001 0.000 0.293 617 I C -1.884 174.002 176.117 -0.384 0.000 1.446 617 I CA -0.566 60.481 61.300 -0.421 0.000 1.028 617 I CB 2.083 39.615 38.000 -0.780 0.000 1.349 617 I HN 0.923 nan 8.210 nan 0.000 0.438 618 K N 6.464 126.668 120.400 -0.326 0.000 2.240 618 K HA 0.606 4.927 4.320 0.001 0.000 0.271 618 K C -1.696 174.698 176.600 -0.344 0.000 1.018 618 K CA -0.514 55.600 56.287 -0.289 0.000 0.874 618 K CB 1.576 33.913 32.500 -0.271 0.000 1.098 618 K HN 0.427 nan 8.250 nan 0.000 0.458 619 V N 5.170 124.886 119.914 -0.330 0.000 2.277 619 V HA 0.156 4.276 4.120 0.001 0.000 0.269 619 V C -0.340 175.596 176.094 -0.263 0.000 1.036 619 V CA -0.908 61.140 62.300 -0.421 0.000 0.821 619 V CB 0.461 32.004 31.823 -0.467 0.000 1.052 619 V HN 0.854 nan 8.190 nan 0.000 0.462 620 N N 4.356 122.910 118.700 -0.243 0.000 2.492 620 N HA 0.349 5.090 4.740 0.001 0.000 0.260 620 N C -0.747 174.661 175.510 -0.170 0.000 1.215 620 N CA -0.306 52.656 53.050 -0.146 0.000 0.923 620 N CB 0.847 39.251 38.487 -0.138 0.000 1.092 620 N HN 0.514 nan 8.380 nan 0.000 0.448 621 L N 3.649 124.782 121.223 -0.150 0.000 2.280 621 L HA 0.418 4.759 4.340 0.001 0.000 0.287 621 L C -0.386 176.402 176.870 -0.137 0.000 1.023 621 L CA -0.535 54.185 54.840 -0.199 0.000 0.819 621 L CB 0.824 42.682 42.059 -0.335 0.000 1.212 621 L HN 0.444 nan 8.230 nan 0.000 0.420 622 I N 4.302 124.809 120.570 -0.105 0.000 2.291 622 I HA 0.195 4.366 4.170 0.001 0.000 0.290 622 I C 0.238 176.329 176.117 -0.044 0.000 1.050 622 I CA -0.526 60.738 61.300 -0.060 0.000 1.245 622 I CB 0.775 38.751 38.000 -0.041 0.000 1.405 622 I HN 0.533 nan 8.210 nan 0.000 0.478 623 K N 6.365 126.750 120.400 -0.024 0.000 2.258 623 K HA 0.355 4.676 4.320 0.001 0.000 0.264 623 K C -0.277 176.338 176.600 0.024 0.000 1.007 623 K CA -0.325 55.975 56.287 0.022 0.000 0.941 623 K CB 0.813 33.345 32.500 0.053 0.000 0.966 623 K HN 0.540 nan 8.250 nan 0.000 0.480 624 Q N 0.455 120.281 119.800 0.043 0.000 2.882 624 Q HA 0.110 4.450 4.340 0.001 0.000 0.315 624 Q C -1.290 174.721 176.000 0.019 0.000 1.004 624 Q CA -1.095 54.724 55.803 0.026 0.000 0.777 624 Q CB 0.949 29.704 28.738 0.029 0.000 1.506 624 Q HN 0.580 nan 8.270 nan 0.000 0.489 625 D N 1.617 122.021 120.400 0.006 0.000 2.662 625 D HA -0.101 4.540 4.640 0.001 0.000 0.237 625 D C 0.062 176.359 176.300 -0.004 0.000 1.154 625 D CA 0.501 54.496 54.000 -0.008 0.000 0.861 625 D CB 0.428 41.227 40.800 -0.003 0.000 1.146 625 D HN 0.478 nan 8.370 nan 0.000 0.518 626 D N 2.613 122.999 120.400 -0.023 0.000 2.325 626 D HA 0.150 4.791 4.640 0.001 0.000 0.225 626 D C 1.488 177.768 176.300 -0.033 0.000 1.096 626 D CA 0.251 54.232 54.000 -0.031 0.000 0.844 626 D CB -0.175 40.595 40.800 -0.050 0.000 0.925 626 D HN 0.560 nan 8.370 nan 0.000 0.513 627 G N -0.721 108.066 108.800 -0.020 0.000 2.162 627 G HA2 -0.130 3.831 3.960 0.001 0.000 0.260 627 G HA3 -0.130 3.831 3.960 0.001 0.000 0.260 627 G C 1.167 176.064 174.900 -0.006 0.000 0.976 627 G CA 0.299 45.393 45.100 -0.010 0.000 0.655 627 G HN 1.428 nan 8.290 nan 0.000 0.533 628 G N -2.035 106.754 108.800 -0.019 0.000 2.179 628 G HA2 0.184 4.144 3.960 0.001 0.000 0.220 628 G HA3 0.184 4.144 3.960 0.001 0.000 0.220 628 G C 0.251 175.141 174.900 -0.017 0.000 0.990 628 G CA 1.348 46.443 45.100 -0.008 0.000 0.646 628 G HN 2.214 nan 8.290 nan 0.000 0.517 629 S N 0.589 116.269 115.700 -0.033 0.000 2.547 629 S HA 0.737 5.207 4.470 0.001 0.000 0.281 629 S C -2.861 171.704 174.600 -0.060 0.000 1.118 629 S CA -0.958 57.218 58.200 -0.039 0.000 0.947 629 S CB 2.144 65.323 63.200 -0.035 0.000 1.053 629 S HN 0.054 nan 8.310 nan 0.000 0.482 630 P HA 0.136 nan 4.420 nan 0.000 0.266 630 P C -0.695 176.540 177.300 -0.108 0.000 1.193 630 P CA 0.046 63.103 63.100 -0.072 0.000 0.770 630 P CB 0.212 31.878 31.700 -0.055 0.000 0.836 631 I N 3.240 123.725 120.570 -0.141 0.000 2.441 631 I HA 0.140 4.311 4.170 0.001 0.000 0.287 631 I C 1.787 177.761 176.117 -0.239 0.000 1.049 631 I CA -0.138 61.018 61.300 -0.240 0.000 1.381 631 I CB 0.877 38.669 38.000 -0.347 0.000 1.409 631 I HN 0.396 nan 8.210 nan 0.000 0.523 632 R N 4.330 124.651 120.500 -0.299 0.000 2.073 632 R HA 0.007 4.348 4.340 0.001 0.000 0.229 632 R C 0.218 176.420 176.300 -0.162 0.000 1.120 632 R CA 1.057 57.021 56.100 -0.226 0.000 0.967 632 R CB 0.005 30.120 30.300 -0.308 0.000 0.862 632 R HN 0.753 nan 8.270 nan 0.000 0.436 633 H N -4.367 114.560 119.070 -0.239 0.000 2.864 633 H HA 0.107 4.664 4.556 0.002 0.000 0.265 633 H C -1.611 173.490 175.328 -0.379 0.000 1.452 633 H CA -0.972 54.933 56.048 -0.238 0.000 1.153 633 H CB 0.234 29.945 29.762 -0.085 0.000 1.792 633 H HN -0.147 nan 8.280 nan 0.000 0.472 634 Y N 0.257 120.662 120.300 0.176 0.000 2.446 634 Y HA 0.533 5.084 4.550 0.001 0.000 0.338 634 Y C 0.099 176.104 175.900 0.176 0.000 1.055 634 Y CA -0.921 57.245 58.100 0.110 0.000 1.101 634 Y CB 2.057 40.545 38.460 0.047 0.000 1.221 634 Y HN 0.330 nan 8.280 nan 0.000 0.460 635 L N 3.845 125.240 121.223 0.286 0.000 2.318 635 L HA 0.489 4.830 4.340 0.001 0.000 0.277 635 L C -1.038 175.931 176.870 0.166 0.000 1.008 635 L CA -0.813 54.144 54.840 0.195 0.000 0.846 635 L CB 1.030 43.178 42.059 0.149 0.000 1.220 635 L HN 0.335 nan 8.230 nan 0.000 0.423 636 V N 4.337 124.342 119.914 0.151 0.000 2.432 636 V HA 0.439 4.560 4.120 0.001 0.000 0.275 636 V C 0.144 176.356 176.094 0.196 0.000 1.043 636 V CA -0.400 62.004 62.300 0.173 0.000 0.925 636 V CB 1.526 33.436 31.823 0.145 0.000 0.985 636 V HN 0.658 nan 8.190 nan 0.000 0.466 637 R N 4.130 124.777 120.500 0.245 0.000 2.514 637 R HA 0.548 4.888 4.340 0.001 0.000 0.296 637 R C -1.605 175.021 176.300 0.543 0.000 1.012 637 R CA -0.543 55.674 56.100 0.196 0.000 0.897 637 R CB 2.039 32.218 30.300 -0.201 0.000 1.184 637 R HN 0.818 nan 8.270 nan 0.000 0.440 638 Y N 1.353 121.959 120.300 0.509 0.000 2.669 638 Y HA 0.736 5.287 4.550 0.001 0.000 0.335 638 Y C -0.953 175.349 175.900 0.670 0.000 1.116 638 Y CA -1.168 57.325 58.100 0.654 0.000 1.081 638 Y CB 1.472 40.181 38.460 0.416 0.000 1.297 638 Y HN 0.671 nan 8.280 nan 0.000 0.484 639 R N 1.075 121.830 120.500 0.423 0.000 2.780 639 R HA 0.809 5.150 4.340 0.001 0.000 0.280 639 R C -2.043 174.347 176.300 0.149 0.000 1.016 639 R CA -0.788 55.364 56.100 0.087 0.000 0.854 639 R CB 0.829 30.881 30.300 -0.412 0.000 1.293 639 R HN 1.151 nan 8.270 nan 0.000 0.483 640 A N 1.726 124.450 122.820 -0.161 0.000 2.310 640 A HA 0.527 4.848 4.320 0.001 0.000 0.299 640 A C 0.118 177.473 177.584 -0.382 0.000 1.147 640 A CA -0.894 50.785 52.037 -0.596 0.000 0.818 640 A CB 0.490 19.102 19.000 -0.647 0.000 1.096 640 A HN 0.558 nan 8.150 nan 0.000 0.495 641 L N 2.490 123.500 121.223 -0.356 0.000 2.490 641 L HA 0.114 4.455 4.340 0.001 0.000 0.274 641 L C 1.593 178.327 176.870 -0.227 0.000 1.201 641 L CA 1.123 55.815 54.840 -0.247 0.000 0.869 641 L CB 0.446 42.391 42.059 -0.190 0.000 1.123 641 L HN 1.476 nan 8.230 nan 0.000 0.484 642 S N 0.240 115.817 115.700 -0.205 0.000 2.061 642 S HA -0.255 4.216 4.470 0.001 0.000 0.236 642 S C 0.685 175.177 174.600 -0.179 0.000 1.096 642 S CA 1.137 59.237 58.200 -0.167 0.000 1.537 642 S CB -1.030 62.093 63.200 -0.128 0.000 1.961 642 S HN 0.732 nan 8.310 nan 0.000 0.571 643 S N 1.774 117.348 115.700 -0.211 0.000 2.640 643 S HA 0.524 4.995 4.470 0.001 0.000 0.262 643 S C 0.132 174.598 174.600 -0.223 0.000 1.232 643 S CA -0.209 57.882 58.200 -0.183 0.000 0.988 643 S CB 0.427 63.519 63.200 -0.180 0.000 1.034 643 S HN 0.552 nan 8.310 nan 0.000 0.569 644 E N -0.117 119.986 120.200 -0.162 0.000 2.280 644 E HA 0.193 4.544 4.350 0.001 0.000 0.261 644 E C -0.963 175.549 176.600 -0.146 0.000 1.088 644 E CA -0.351 55.959 56.400 -0.151 0.000 0.915 644 E CB 0.319 29.996 29.700 -0.038 0.000 1.141 644 E HN 0.646 nan 8.360 nan 0.000 0.433 645 W N 1.666 122.933 121.300 -0.054 0.000 2.251 645 W HA 0.035 4.696 4.660 0.001 0.000 0.327 645 W C 1.156 177.593 176.519 -0.136 0.000 1.361 645 W CA -0.182 57.112 57.345 -0.086 0.000 1.234 645 W CB 0.532 29.956 29.460 -0.061 0.000 1.212 645 W HN -0.070 nan 8.180 nan 0.000 0.557 646 K N 3.602 124.026 120.400 0.040 0.000 2.118 646 K HA 0.268 4.589 4.320 0.001 0.000 0.240 646 K C -2.129 174.438 176.600 -0.055 0.000 1.035 646 K CA -1.657 54.538 56.287 -0.154 0.000 0.899 646 K CB -0.379 31.712 32.500 -0.682 0.000 1.085 646 K HN 0.097 nan 8.250 nan 0.000 0.498 647 P HA 0.034 nan 4.420 nan 0.000 0.267 647 P C -0.387 176.943 177.300 0.050 0.000 1.209 647 P CA 0.092 63.208 63.100 0.026 0.000 0.763 647 P CB 0.392 32.120 31.700 0.047 0.000 0.816 648 E N 3.480 123.692 120.200 0.021 0.000 2.414 648 E HA 0.102 4.452 4.350 0.001 0.000 0.263 648 E C -0.537 176.100 176.600 0.061 0.000 1.000 648 E CA -0.162 56.257 56.400 0.032 0.000 0.914 648 E CB 0.302 29.979 29.700 -0.038 0.000 0.948 648 E HN 0.330 nan 8.360 nan 0.000 0.444 649 I N 3.613 124.242 120.570 0.098 0.000 2.707 649 I HA 0.385 4.556 4.170 0.001 0.000 0.309 649 I C 0.281 176.427 176.117 0.048 0.000 1.001 649 I CA -0.868 60.478 61.300 0.078 0.000 1.129 649 I CB 1.678 39.741 38.000 0.106 0.000 1.308 649 I HN 0.468 nan 8.210 nan 0.000 0.466 650 R N 5.566 126.074 120.500 0.013 0.000 2.439 650 R HA 0.595 4.936 4.340 0.001 0.000 0.310 650 R C -1.873 174.439 176.300 0.020 0.000 0.955 650 R CA -0.578 55.512 56.100 -0.017 0.000 0.853 650 R CB 1.123 31.341 30.300 -0.138 0.000 1.171 650 R HN 0.622 nan 8.270 nan 0.000 0.449 651 L N 6.396 127.681 121.223 0.104 0.000 2.307 651 L HA 0.499 4.840 4.340 0.001 0.000 0.284 651 L C -2.120 174.856 176.870 0.176 0.000 1.023 651 L CA -2.443 52.474 54.840 0.128 0.000 0.810 651 L CB 2.032 44.193 42.059 0.169 0.000 1.231 651 L HN 0.464 nan 8.230 nan 0.000 0.423 652 P HA -0.013 nan 4.420 nan 0.000 0.267 652 P C 0.645 178.034 177.300 0.148 0.000 1.200 652 P CA -0.094 63.061 63.100 0.093 0.000 0.772 652 P CB 0.784 32.507 31.700 0.039 0.000 0.855 653 S N 1.761 117.510 115.700 0.082 0.000 2.420 653 S HA -0.159 4.312 4.470 0.001 0.000 0.237 653 S C 1.951 176.648 174.600 0.161 0.000 1.023 653 S CA 1.510 59.745 58.200 0.058 0.000 0.991 653 S CB -1.458 61.718 63.200 -0.039 0.000 0.792 653 S HN 0.588 nan 8.310 nan 0.000 0.488 654 G N 0.651 109.507 108.800 0.093 0.000 2.880 654 G HA2 0.250 4.211 3.960 0.001 0.000 0.209 654 G HA3 0.250 4.211 3.960 0.001 0.000 0.209 654 G C 0.341 175.261 174.900 0.033 0.000 1.157 654 G CA -0.078 45.058 45.100 0.060 0.000 0.779 654 G HN 0.515 nan 8.290 nan 0.000 0.539 655 S N 0.873 116.595 115.700 0.037 0.000 2.563 655 S HA 0.104 4.575 4.470 0.001 0.000 0.284 655 S C 0.458 174.985 174.600 -0.122 0.000 1.331 655 S CA -0.022 58.128 58.200 -0.083 0.000 1.047 655 S CB 1.206 64.351 63.200 -0.092 0.000 0.859 655 S HN 0.250 nan 8.310 nan 0.000 0.514 656 D N 0.235 120.520 120.400 -0.193 0.000 2.449 656 D HA 0.104 4.745 4.640 0.001 0.000 0.210 656 D C 0.454 176.710 176.300 -0.074 0.000 1.094 656 D CA 0.426 54.370 54.000 -0.093 0.000 0.846 656 D CB 0.424 41.244 40.800 0.034 0.000 1.003 656 D HN 0.806 nan 8.370 nan 0.000 0.504 657 H N -2.266 116.717 119.070 -0.144 0.000 2.967 657 H HA 0.468 5.025 4.556 0.001 0.000 0.318 657 H C -1.629 173.605 175.328 -0.157 0.000 1.375 657 H CA -0.842 55.102 56.048 -0.173 0.000 1.132 657 H CB 1.545 31.210 29.762 -0.163 0.000 1.848 657 H HN -0.195 nan 8.280 nan 0.000 0.524 658 V N 2.039 121.912 119.914 -0.068 0.000 2.531 658 V HA 0.517 4.638 4.120 0.001 0.000 0.301 658 V C -0.981 175.065 176.094 -0.079 0.000 1.034 658 V CA -0.734 61.506 62.300 -0.101 0.000 0.865 658 V CB 1.547 33.296 31.823 -0.124 0.000 0.995 658 V HN 0.796 nan 8.190 nan 0.000 0.424 659 M N 7.577 127.141 119.600 -0.059 0.000 2.238 659 M HA 0.630 5.111 4.480 0.001 0.000 0.350 659 M C -1.528 174.656 176.300 -0.195 0.000 1.138 659 M CA -0.062 55.171 55.300 -0.111 0.000 1.040 659 M CB 1.212 33.787 32.600 -0.043 0.000 1.639 659 M HN 0.590 nan 8.290 nan 0.000 0.451 660 L N 5.841 126.890 121.223 -0.291 0.000 2.319 660 L HA 0.583 4.923 4.340 0.001 0.000 0.281 660 L C -0.279 176.420 176.870 -0.285 0.000 1.005 660 L CA -0.560 54.055 54.840 -0.375 0.000 0.828 660 L CB 1.230 42.943 42.059 -0.577 0.000 1.227 660 L HN 0.718 nan 8.230 nan 0.000 0.415 661 K N 0.834 121.117 120.400 -0.195 0.000 2.349 661 K HA 0.537 4.858 4.320 0.001 0.000 0.243 661 K C 0.131 176.667 176.600 -0.106 0.000 1.058 661 K CA -0.986 55.212 56.287 -0.147 0.000 0.871 661 K CB 1.937 34.381 32.500 -0.094 0.000 1.337 661 K HN 0.405 nan 8.250 nan 0.000 0.469 662 S N 0.315 115.961 115.700 -0.090 0.000 3.631 662 S HA -0.161 4.309 4.470 0.001 0.000 0.366 662 S C -0.205 174.365 174.600 -0.050 0.000 0.993 662 S CA 0.339 58.513 58.200 -0.045 0.000 1.167 662 S CB -1.629 61.580 63.200 0.015 0.000 0.909 662 S HN 0.346 nan 8.310 nan 0.000 0.478 663 L N 0.805 121.936 121.223 -0.153 0.000 2.416 663 L HA 0.443 4.784 4.340 0.001 0.000 0.262 663 L C 0.949 177.760 176.870 -0.099 0.000 1.093 663 L CA -1.043 53.745 54.840 -0.087 0.000 0.801 663 L CB 0.369 42.277 42.059 -0.252 0.000 1.191 663 L HN 0.161 nan 8.230 nan 0.000 0.459 664 D N -0.260 120.227 120.400 0.146 0.000 2.378 664 D HA 0.004 4.645 4.640 0.001 0.000 0.238 664 D C -0.749 175.535 176.300 -0.027 0.000 1.180 664 D CA 0.341 54.404 54.000 0.105 0.000 0.895 664 D CB 0.634 41.525 40.800 0.152 0.000 1.192 664 D HN 0.207 nan 8.370 nan 0.000 0.438 665 W N 0.323 121.695 121.300 0.120 0.000 2.303 665 W HA 0.099 4.759 4.660 0.001 0.000 0.334 665 W C 1.160 177.726 176.519 0.078 0.000 1.197 665 W CA -0.441 56.963 57.345 0.099 0.000 1.262 665 W CB 0.115 29.614 29.460 0.066 0.000 1.153 665 W HN 0.419 nan 8.180 nan 0.000 0.596 666 N N 0.848 119.736 118.700 0.313 0.000 2.699 666 N HA -0.199 4.541 4.740 0.001 0.000 0.256 666 N C -1.320 174.244 175.510 0.091 0.000 0.993 666 N CA 1.052 54.212 53.050 0.183 0.000 0.759 666 N CB -0.896 37.690 38.487 0.166 0.000 0.906 666 N HN 0.546 nan 8.380 nan 0.000 0.541 667 A N 0.417 123.276 122.820 0.066 0.000 2.454 667 A HA 0.708 5.029 4.320 0.001 0.000 0.302 667 A C -0.598 176.904 177.584 -0.137 0.000 1.079 667 A CA -0.735 51.259 52.037 -0.072 0.000 0.731 667 A CB 1.208 20.122 19.000 -0.144 0.000 1.299 667 A HN 0.384 nan 8.150 nan 0.000 0.413 668 E N 0.426 120.449 120.200 -0.294 0.000 2.156 668 E HA 0.532 4.883 4.350 0.001 0.000 0.279 668 E C -1.609 174.673 176.600 -0.529 0.000 0.965 668 E CA -0.054 56.154 56.400 -0.320 0.000 0.789 668 E CB 1.383 30.950 29.700 -0.221 0.000 1.098 668 E HN 0.579 nan 8.360 nan 0.000 0.397 669 Y N 0.723 120.646 120.300 -0.628 0.000 2.659 669 Y HA 0.348 4.899 4.550 0.001 0.000 0.333 669 Y C -0.026 175.600 175.900 -0.458 0.000 1.064 669 Y CA -1.053 56.721 58.100 -0.543 0.000 1.141 669 Y CB 1.686 39.760 38.460 -0.642 0.000 1.316 669 Y HN 0.417 nan 8.280 nan 0.000 0.509 670 E N -0.288 119.957 120.200 0.076 0.000 2.308 670 E HA 0.703 5.054 4.350 0.001 0.000 0.275 670 E C -2.071 174.740 176.600 0.352 0.000 0.890 670 E CA -1.004 55.445 56.400 0.083 0.000 0.754 670 E CB 2.143 31.882 29.700 0.065 0.000 1.207 670 E HN 0.288 nan 8.360 nan 0.000 0.426 671 V N 2.181 122.262 119.914 0.278 0.000 2.667 671 V HA 0.459 4.580 4.120 0.001 0.000 0.308 671 V C -1.157 175.063 176.094 0.210 0.000 1.048 671 V CA -0.840 61.702 62.300 0.402 0.000 0.928 671 V CB 0.909 32.935 31.823 0.339 0.000 1.004 671 V HN 0.656 nan 8.190 nan 0.000 0.444 672 Y N 1.458 121.983 120.300 0.374 0.000 2.361 672 Y HA 0.692 5.242 4.550 0.001 0.000 0.337 672 Y C -0.261 175.757 175.900 0.197 0.000 0.965 672 Y CA -0.788 57.493 58.100 0.302 0.000 1.091 672 Y CB 2.312 40.937 38.460 0.275 0.000 1.182 672 Y HN 0.390 nan 8.280 nan 0.000 0.450 673 V N 4.817 124.897 119.914 0.277 0.000 2.487 673 V HA 0.616 4.736 4.120 0.001 0.000 0.298 673 V C -0.646 175.572 176.094 0.207 0.000 1.028 673 V CA -0.871 61.548 62.300 0.198 0.000 0.860 673 V CB 1.713 33.593 31.823 0.095 0.000 0.991 673 V HN 0.508 nan 8.190 nan 0.000 0.427 674 V N 3.105 123.145 119.914 0.210 0.000 2.769 674 V HA 0.864 4.984 4.120 0.001 0.000 0.312 674 V C 0.232 176.449 176.094 0.205 0.000 1.061 674 V CA -0.627 61.779 62.300 0.176 0.000 0.931 674 V CB 2.071 33.963 31.823 0.114 0.000 1.010 674 V HN 1.003 nan 8.190 nan 0.000 0.433 675 A N 2.965 125.866 122.820 0.134 0.000 2.304 675 A HA 0.795 5.116 4.320 0.001 0.000 0.323 675 A C -0.452 177.052 177.584 -0.133 0.000 1.195 675 A CA -0.478 51.549 52.037 -0.016 0.000 0.826 675 A CB 0.959 19.992 19.000 0.055 0.000 1.184 675 A HN 0.879 nan 8.150 nan 0.000 0.496 676 E N 1.843 121.863 120.200 -0.300 0.000 2.234 676 E HA 0.454 4.804 4.350 0.001 0.000 0.266 676 E C -0.728 175.674 176.600 -0.331 0.000 0.877 676 E CA -0.687 55.536 56.400 -0.293 0.000 0.758 676 E CB 1.174 30.657 29.700 -0.360 0.000 1.170 676 E HN 0.853 nan 8.360 nan 0.000 0.415 677 N N 2.119 120.695 118.700 -0.207 0.000 3.100 677 N HA 0.105 4.846 4.740 0.001 0.000 0.344 677 N C 0.463 175.901 175.510 -0.121 0.000 1.413 677 N CA -0.436 52.514 53.050 -0.167 0.000 0.752 677 N CB 0.274 38.691 38.487 -0.117 0.000 1.519 677 N HN 0.334 nan 8.380 nan 0.000 0.620 678 Q N -1.091 118.660 119.800 -0.083 0.000 2.364 678 Q HA -0.126 4.214 4.340 0.001 0.000 0.207 678 Q C 1.183 177.159 176.000 -0.040 0.000 0.970 678 Q CA 1.256 57.027 55.803 -0.053 0.000 0.888 678 Q CB -0.152 28.565 28.738 -0.036 0.000 0.951 678 Q HN 0.732 nan 8.270 nan 0.000 0.469 679 Q N 0.135 119.910 119.800 -0.041 0.000 2.061 679 Q HA 0.102 4.443 4.340 0.001 0.000 0.195 679 Q C 0.632 176.613 176.000 -0.030 0.000 0.967 679 Q CA 1.462 57.248 55.803 -0.028 0.000 0.829 679 Q CB 0.299 29.024 28.738 -0.022 0.000 0.900 679 Q HN 0.265 nan 8.270 nan 0.000 0.450 680 G N -1.070 107.704 108.800 -0.043 0.000 2.348 680 G HA2 0.284 4.245 3.960 0.001 0.000 0.296 680 G HA3 0.284 4.245 3.960 0.001 0.000 0.296 680 G C -1.575 173.295 174.900 -0.050 0.000 1.258 680 G CA -0.905 44.172 45.100 -0.039 0.000 0.868 680 G HN 0.024 nan 8.290 nan 0.000 0.488 681 K N 0.388 120.768 120.400 -0.033 0.000 2.123 681 K HA 0.618 4.938 4.320 0.001 0.000 0.259 681 K C 0.538 177.134 176.600 -0.006 0.000 0.960 681 K CA -0.335 55.935 56.287 -0.028 0.000 0.872 681 K CB 1.783 34.274 32.500 -0.015 0.000 1.079 681 K HN 0.711 nan 8.250 nan 0.000 0.440 682 S N 1.270 116.974 115.700 0.006 0.000 2.655 682 S HA 0.189 4.659 4.470 0.001 0.000 0.265 682 S C -0.086 174.543 174.600 0.048 0.000 1.240 682 S CA -0.786 57.431 58.200 0.029 0.000 0.986 682 S CB 0.507 63.733 63.200 0.045 0.000 0.985 682 S HN 0.584 nan 8.310 nan 0.000 0.562 683 K N 0.191 120.626 120.400 0.058 0.000 2.219 683 K HA 0.563 4.883 4.320 0.001 0.000 0.258 683 K C -0.091 176.575 176.600 0.111 0.000 1.008 683 K CA -0.534 55.797 56.287 0.074 0.000 0.928 683 K CB 0.260 32.801 32.500 0.068 0.000 0.983 683 K HN 0.676 nan 8.250 nan 0.000 0.484 684 A N 1.335 124.246 122.820 0.153 0.000 2.363 684 A HA 0.465 4.786 4.320 0.001 0.000 0.270 684 A C -0.076 177.650 177.584 0.237 0.000 1.121 684 A CA -0.480 51.697 52.037 0.234 0.000 0.800 684 A CB 0.260 19.481 19.000 0.368 0.000 1.052 684 A HN 0.844 nan 8.150 nan 0.000 0.493 685 A N 2.017 124.962 122.820 0.208 0.000 2.363 685 A HA 0.541 4.862 4.320 0.001 0.000 0.270 685 A C -0.149 177.541 177.584 0.176 0.000 1.121 685 A CA -0.172 51.966 52.037 0.167 0.000 0.800 685 A CB -0.067 19.005 19.000 0.119 0.000 1.052 685 A HN 1.010 nan 8.150 nan 0.000 0.493 686 H N 0.655 119.723 119.070 -0.002 0.000 2.492 686 H HA 0.698 5.254 4.556 0.001 0.000 0.345 686 H C -1.852 173.507 175.328 0.052 0.000 1.136 686 H CA -0.941 55.011 56.048 -0.160 0.000 1.202 686 H CB 1.132 30.776 29.762 -0.198 0.000 1.524 686 H HN 0.535 nan 8.280 nan 0.000 0.506 687 F N 4.570 124.216 119.950 -0.506 0.000 2.630 687 F HA 0.438 4.966 4.527 0.001 0.000 0.325 687 F C -1.915 173.717 175.800 -0.281 0.000 1.184 687 F CA -0.604 57.232 58.000 -0.272 0.000 1.011 687 F CB 1.114 40.061 39.000 -0.088 0.000 1.268 687 F HN 0.349 nan 8.300 nan 0.000 0.480 688 V N 7.270 126.780 119.914 -0.673 0.000 2.459 688 V HA 0.639 4.760 4.120 0.001 0.000 0.295 688 V C -0.619 175.278 176.094 -0.329 0.000 1.029 688 V CA -0.666 61.390 62.300 -0.407 0.000 0.874 688 V CB 1.395 33.011 31.823 -0.344 0.000 0.985 688 V HN 0.611 nan 8.190 nan 0.000 0.438 689 F N 2.359 122.200 119.950 -0.182 0.000 2.664 689 F HA 0.884 5.411 4.527 0.001 0.000 0.317 689 F C -0.771 175.049 175.800 0.033 0.000 1.108 689 F CA -1.416 56.532 58.000 -0.086 0.000 0.957 689 F CB 1.975 41.011 39.000 0.061 0.000 1.365 689 F HN 0.425 nan 8.300 nan 0.000 0.475 690 R N 1.323 121.925 120.500 0.170 0.000 2.532 690 R HA 0.519 4.859 4.340 0.001 0.000 0.297 690 R C -0.923 175.507 176.300 0.216 0.000 0.984 690 R CA -0.420 55.740 56.100 0.099 0.000 0.884 690 R CB 1.825 32.148 30.300 0.038 0.000 1.182 690 R HN 1.061 nan 8.270 nan 0.000 0.442 691 T N 1.354 116.031 114.554 0.206 0.000 2.868 691 T HA 0.541 4.891 4.350 0.001 0.000 0.292 691 T C 0.841 175.635 174.700 0.156 0.000 1.028 691 T CA -0.393 61.803 62.100 0.161 0.000 1.059 691 T CB 1.363 70.270 68.868 0.066 0.000 0.991 691 T HN 0.668 nan 8.240 nan 0.000 0.531 692 A N 1.096 124.022 122.820 0.177 0.000 2.267 692 A HA 0.675 4.995 4.320 0.001 0.000 0.276 692 A C 1.791 179.602 177.584 0.379 0.000 1.336 692 A CA -0.024 52.161 52.037 0.247 0.000 0.815 692 A CB -0.798 18.363 19.000 0.268 0.000 1.256 692 A HN 1.429 nan 8.150 nan 0.000 0.512 693 A N -2.068 120.945 122.820 0.322 0.000 2.085 693 A HA 0.623 4.944 4.320 0.001 0.000 0.208 693 A C 0.907 178.560 177.584 0.115 0.000 1.191 693 A CA 1.375 53.571 52.037 0.265 0.000 0.799 693 A CB -0.322 18.747 19.000 0.115 0.000 0.877 693 A HN 2.129 nan 8.150 nan 0.000 0.473 694 A N -3.191 119.628 122.820 -0.002 0.000 2.602 694 A HA 0.788 5.109 4.320 0.001 0.000 0.290 694 A C -0.477 176.854 177.584 -0.422 0.000 1.114 694 A CA 0.567 52.284 52.037 -0.533 0.000 0.683 694 A CB 0.273 19.090 19.000 -0.305 0.000 1.281 694 A HN 1.961 nan 8.150 nan 0.000 0.416 695 H N 0.000 118.716 119.070 -0.590 0.000 2.539 695 H HA 0.000 4.557 4.556 0.001 0.000 0.296 695 H CA 0.000 nan 56.048 nan 0.000 1.023 695 H CB 0.000 nan 29.762 nan 0.000 1.292 695 H HN 0.000 nan 8.280 nan 0.000 0.496