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 1kf9_1_C DATA FIRST_RESID 533 DATA SEQUENCE PKFTKcRSPE RETFScHWTX XXXXXXXXXX XIQLFYTRRN XXXXXXEWKE DATA SEQUENCE cPDYVSAGEN ScYFNSSFTS IWIPYcIKLX XXXXXXXXKc FSVDEIVQPD DATA SEQUENCE PPIALNWTLL NVSLTGIHAD IQVRWEAPRN ADIQKGWMVL EYELQYKEVN DATA SEQUENCE ETKWKMMDPI LTTSVPVYSL KVDKEYEVRV RSKQRNSGNY GEFSEVLYVT DATA SEQUENCE LP 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 533 P HA 0.000 nan 4.420 nan 0.000 0.216 533 P C 0.000 177.252 177.300 -0.080 0.000 1.155 533 P CA 0.000 63.033 63.100 -0.111 0.000 0.800 533 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 534 K N 1.070 121.470 120.400 -0.001 0.000 2.559 534 K HA 0.597 4.917 4.320 0.001 0.000 0.249 534 K C -0.950 175.785 176.600 0.227 0.000 0.958 534 K CA -0.451 55.891 56.287 0.090 0.000 0.901 534 K CB 0.330 32.897 32.500 0.111 0.000 1.124 534 K HN -0.077 nan 8.250 nan 0.000 0.437 535 F N 2.121 122.194 119.950 0.205 0.000 2.541 535 F HA 0.150 4.677 4.527 0.000 0.000 0.378 535 F C 2.028 177.967 175.800 0.230 0.000 1.068 535 F CA 0.647 58.824 58.000 0.295 0.000 1.199 535 F CB 1.626 40.762 39.000 0.226 0.000 1.091 535 F HN 0.730 nan 8.300 nan 0.000 0.555 536 T N 2.950 117.789 114.554 0.475 0.000 2.814 536 T HA 0.055 4.406 4.350 0.001 0.000 0.254 536 T C 0.216 175.026 174.700 0.184 0.000 1.037 536 T CA 0.844 63.101 62.100 0.262 0.000 1.143 536 T CB -0.046 68.935 68.868 0.188 0.000 0.866 536 T HN 0.611 nan 8.240 nan 0.000 0.431 537 K N -0.448 120.064 120.400 0.187 0.000 2.636 537 K HA 0.380 4.700 4.320 0.001 0.000 0.268 537 K C -2.101 174.529 176.600 0.049 0.000 0.958 537 K CA -0.854 55.476 56.287 0.072 0.000 0.875 537 K CB 0.668 33.191 32.500 0.037 0.000 1.382 537 K HN 0.182 nan 8.250 nan 0.000 0.405 538 c N 2.554 121.086 118.600 -0.114 0.000 2.411 538 c HA 0.831 5.401 4.570 0.001 0.000 0.330 538 c C -0.750 173.245 174.090 -0.159 0.000 1.224 538 c CA -0.502 55.714 56.329 -0.188 0.000 1.770 538 c CB 0.793 42.969 42.510 -0.557 0.000 2.297 538 c HN 0.996 nan 8.230 nan 0.000 0.507 539 R N 0.799 121.270 120.500 -0.048 0.000 2.634 539 R HA 0.623 4.963 4.340 0.001 0.000 0.263 539 R C -1.578 174.736 176.300 0.024 0.000 1.060 539 R CA -0.169 55.903 56.100 -0.048 0.000 0.898 539 R CB 1.203 31.485 30.300 -0.029 0.000 1.253 539 R HN 0.580 nan 8.270 nan 0.000 0.461 540 S N 2.692 118.373 115.700 -0.031 0.000 2.456 540 S HA 0.447 4.918 4.470 0.001 0.000 0.316 540 S C -1.805 172.773 174.600 -0.036 0.000 1.089 540 S CA -1.980 56.217 58.200 -0.005 0.000 1.101 540 S CB 1.591 64.745 63.200 -0.078 0.000 0.995 540 S HN 0.663 nan 8.310 nan 0.000 0.468 541 P HA 0.030 nan 4.420 nan 0.000 0.224 541 P C 0.535 177.824 177.300 -0.019 0.000 1.157 541 P CA 0.806 63.901 63.100 -0.007 0.000 0.799 541 P CB 0.250 31.966 31.700 0.026 0.000 0.809 542 E N -0.885 119.305 120.200 -0.017 0.000 2.676 542 E HA 0.116 4.467 4.350 0.001 0.000 0.225 542 E C 0.825 177.390 176.600 -0.057 0.000 0.944 542 E CA -0.286 56.101 56.400 -0.021 0.000 1.156 542 E CB 0.023 29.735 29.700 0.020 0.000 1.117 542 E HN -0.083 nan 8.360 nan 0.000 0.523 543 R N 0.040 120.479 120.500 -0.103 0.000 3.840 543 R HA -0.160 4.180 4.340 0.001 0.000 0.464 543 R C 0.234 176.456 176.300 -0.130 0.000 0.986 543 R CA 1.615 57.601 56.100 -0.190 0.000 1.305 543 R CB -1.212 28.913 30.300 -0.291 0.000 1.950 543 R HN 0.321 nan 8.270 nan 0.000 0.526 544 E N -0.683 119.499 120.200 -0.030 0.000 2.434 544 E HA 0.058 4.409 4.350 0.001 0.000 0.207 544 E C 0.360 176.985 176.600 0.041 0.000 0.929 544 E CA 0.909 57.324 56.400 0.025 0.000 1.001 544 E CB 1.076 30.815 29.700 0.066 0.000 1.016 544 E HN 0.470 nan 8.360 nan 0.000 0.502 545 T N -1.210 113.376 114.554 0.052 0.000 2.816 545 T HA 0.652 5.002 4.350 0.001 0.000 0.299 545 T C -0.975 173.837 174.700 0.186 0.000 1.230 545 T CA -1.022 61.135 62.100 0.095 0.000 1.007 545 T CB 1.644 70.535 68.868 0.038 0.000 1.289 545 T HN 0.139 nan 8.240 nan 0.000 0.508 546 F N -1.045 118.830 119.950 -0.125 0.000 2.741 546 F HA 0.808 5.337 4.527 0.003 0.000 0.311 546 F C -1.132 174.678 175.800 0.016 0.000 1.149 546 F CA -0.773 57.160 58.000 -0.111 0.000 0.930 546 F CB 1.282 40.127 39.000 -0.258 0.000 1.312 546 F HN 0.995 nan 8.300 nan 0.000 0.450 547 S N 1.116 116.718 115.700 -0.162 0.000 2.569 547 S HA 0.830 5.301 4.470 0.001 0.000 0.280 547 S C -1.662 172.822 174.600 -0.194 0.000 1.111 547 S CA -0.619 57.450 58.200 -0.220 0.000 0.887 547 S CB 1.555 64.701 63.200 -0.089 0.000 1.095 547 S HN 1.026 nan 8.310 nan 0.000 0.476 548 c N 3.080 121.550 118.600 -0.217 0.000 2.507 548 c HA 0.771 5.342 4.570 0.001 0.000 0.319 548 c C -0.389 173.525 174.090 -0.293 0.000 1.208 548 c CA -0.411 55.870 56.329 -0.080 0.000 1.619 548 c CB 0.647 43.252 42.510 0.158 0.000 2.230 548 c HN 0.963 nan 8.230 nan 0.000 0.492 549 H N 0.345 119.458 119.070 0.072 0.000 2.834 549 H HA 0.609 5.165 4.556 -0.001 0.000 0.369 549 H C -0.930 174.544 175.328 0.243 0.000 1.174 549 H CA -0.158 55.802 56.048 -0.147 0.000 1.165 549 H CB 2.159 31.835 29.762 -0.142 0.000 1.820 549 H HN 0.904 nan 8.280 nan 0.000 0.558 550 W N -0.541 120.954 121.300 0.324 0.000 2.923 550 W HA 0.496 5.157 4.660 0.000 0.000 0.373 550 W C -1.042 175.553 176.519 0.127 0.000 1.205 550 W CA -0.923 56.557 57.345 0.226 0.000 1.180 550 W CB -0.092 29.452 29.460 0.140 0.000 1.477 550 W HN 0.615 nan 8.180 nan 0.000 0.581 565 Q N 1.655 121.421 119.800 -0.057 0.000 2.333 565 Q HA 0.968 5.308 4.340 0.001 0.000 0.266 565 Q C -0.599 175.392 176.000 -0.016 0.000 1.053 565 Q CA -0.907 54.941 55.803 0.074 0.000 0.890 565 Q CB 3.216 32.020 28.738 0.109 0.000 1.337 565 Q HN 0.920 nan 8.270 nan 0.000 0.474 566 L N 0.299 121.549 121.223 0.045 0.000 2.386 566 L HA 0.663 5.004 4.340 0.001 0.000 0.271 566 L C -1.852 175.024 176.870 0.009 0.000 0.993 566 L CA -0.455 54.447 54.840 0.103 0.000 0.819 566 L CB 1.060 43.279 42.059 0.267 0.000 1.294 566 L HN 0.515 nan 8.230 nan 0.000 0.414 567 F N 4.157 124.287 119.950 0.299 0.000 2.520 567 F HA 0.576 5.104 4.527 0.001 0.000 0.322 567 F C -0.618 175.544 175.800 0.602 0.000 1.103 567 F CA -0.415 57.786 58.000 0.336 0.000 0.926 567 F CB 1.829 40.972 39.000 0.237 0.000 1.154 567 F HN 0.473 nan 8.300 nan 0.000 0.453 568 Y N -0.304 120.362 120.300 0.610 0.000 2.570 568 Y HA 0.874 5.424 4.550 -0.000 0.000 0.345 568 Y C -0.695 175.203 175.900 -0.002 0.000 1.014 568 Y CA -1.211 57.114 58.100 0.375 0.000 1.063 568 Y CB 1.840 40.544 38.460 0.407 0.000 1.272 568 Y HN 0.590 nan 8.280 nan 0.000 0.477 569 T N 2.022 116.486 114.554 -0.150 0.000 2.816 569 T HA 0.722 5.073 4.350 0.001 0.000 0.299 569 T C -1.298 173.167 174.700 -0.391 0.000 1.230 569 T CA -0.980 60.833 62.100 -0.478 0.000 1.007 569 T CB 1.278 69.408 68.868 -1.230 0.000 1.289 569 T HN 0.923 nan 8.240 nan 0.000 0.508 570 R N -0.193 120.063 120.500 -0.406 0.000 2.947 570 R HA 0.935 5.276 4.340 0.001 0.000 0.253 570 R C -0.732 175.382 176.300 -0.310 0.000 1.208 570 R CA -1.220 54.602 56.100 -0.463 0.000 1.012 570 R CB 0.596 30.565 30.300 -0.551 0.000 1.267 570 R HN 0.702 nan 8.270 nan 0.000 0.473 571 R N 1.224 121.577 120.500 -0.246 0.000 2.686 571 R HA 0.600 4.940 4.340 0.001 0.000 0.286 571 R C -0.004 176.231 176.300 -0.109 0.000 0.969 571 R CA -0.184 55.821 56.100 -0.159 0.000 0.898 571 R CB 0.723 30.943 30.300 -0.133 0.000 1.183 571 R HN 1.110 nan 8.270 nan 0.000 0.456 580 W N 1.275 122.539 121.300 -0.060 0.000 2.218 580 W HA 0.634 5.293 4.660 -0.000 0.000 0.326 580 W C 0.751 177.224 176.519 -0.077 0.000 1.276 580 W CA 0.152 57.456 57.345 -0.068 0.000 1.210 580 W CB 1.400 30.817 29.460 -0.072 0.000 1.143 580 W HN 0.554 nan 8.180 nan 0.000 0.563 581 K N 1.565 121.962 120.400 -0.005 0.000 2.443 581 K HA 0.322 4.642 4.320 0.001 0.000 0.251 581 K C -1.072 175.425 176.600 -0.172 0.000 0.972 581 K CA -0.828 55.345 56.287 -0.190 0.000 0.833 581 K CB 1.794 33.935 32.500 -0.598 0.000 1.317 581 K HN 0.449 nan 8.250 nan 0.000 0.441 582 E N 1.224 121.327 120.200 -0.162 0.000 2.248 582 E HA 0.209 4.559 4.350 0.001 0.000 0.272 582 E C -0.911 175.524 176.600 -0.274 0.000 1.008 582 E CA -0.771 55.353 56.400 -0.460 0.000 0.856 582 E CB 1.191 30.577 29.700 -0.523 0.000 1.120 582 E HN 0.657 nan 8.360 nan 0.000 0.397 583 c N 6.116 124.491 118.600 -0.376 0.000 2.271 583 c HA 0.037 4.608 4.570 0.001 0.000 0.397 583 c C -1.399 172.385 174.090 -0.510 0.000 1.533 583 c CA -0.987 55.026 56.329 -0.527 0.000 1.433 583 c CB -0.331 41.513 42.510 -1.110 0.000 2.511 583 c HN 0.663 nan 8.230 nan 0.000 0.610 584 P HA 0.105 nan 4.420 nan 0.000 0.231 584 P C -0.228 176.956 177.300 -0.194 0.000 1.168 584 P CA 1.219 64.145 63.100 -0.289 0.000 0.779 584 P CB 0.090 31.555 31.700 -0.392 0.000 0.844 585 D N -1.645 118.554 120.400 -0.335 0.000 2.616 585 D HA 0.122 4.763 4.640 0.001 0.000 0.238 585 D C -0.494 175.671 176.300 -0.225 0.000 1.354 585 D CA -0.561 53.349 54.000 -0.150 0.000 0.970 585 D CB 0.715 41.539 40.800 0.040 0.000 1.369 585 D HN -0.182 nan 8.370 nan 0.000 0.585 586 Y N 1.834 122.099 120.300 -0.059 0.000 2.503 586 Y HA 0.026 4.577 4.550 0.001 0.000 0.278 586 Y C 1.884 177.747 175.900 -0.062 0.000 1.111 586 Y CA 0.416 58.488 58.100 -0.046 0.000 1.270 586 Y CB 0.489 38.945 38.460 -0.006 0.000 1.063 586 Y HN 0.382 nan 8.280 nan 0.000 0.548 587 V N -1.879 118.083 119.914 0.080 0.000 2.326 587 V HA -0.124 3.997 4.120 0.001 0.000 0.238 587 V C 2.114 178.162 176.094 -0.078 0.000 1.038 587 V CA 1.970 64.273 62.300 0.005 0.000 1.032 587 V CB -0.515 31.311 31.823 0.005 0.000 0.675 587 V HN 0.244 nan 8.190 nan 0.000 0.467 588 S N 0.793 116.410 115.700 -0.138 0.000 2.414 588 S HA -0.276 4.195 4.470 0.001 0.000 0.241 588 S C 1.667 176.045 174.600 -0.370 0.000 1.079 588 S CA 2.135 60.141 58.200 -0.322 0.000 1.087 588 S CB -0.744 62.115 63.200 -0.568 0.000 0.927 588 S HN 1.038 nan 8.310 nan 0.000 0.456 589 A N 0.310 122.972 122.820 -0.263 0.000 2.411 589 A HA 0.567 4.887 4.320 0.001 0.000 0.251 589 A C 1.067 178.621 177.584 -0.050 0.000 1.317 589 A CA 0.670 52.617 52.037 -0.150 0.000 0.904 589 A CB -1.010 17.940 19.000 -0.082 0.000 0.993 589 A HN 0.942 nan 8.150 nan 0.000 0.504 590 G N -0.520 108.239 108.800 -0.068 0.000 2.527 590 G HA2 -0.076 3.884 3.960 0.001 0.000 0.227 590 G HA3 -0.076 3.884 3.960 0.001 0.000 0.227 590 G C -0.743 174.133 174.900 -0.040 0.000 1.291 590 G CA -0.284 44.795 45.100 -0.035 0.000 0.904 590 G HN 0.345 nan 8.290 nan 0.000 0.577 591 E N 0.994 121.170 120.200 -0.039 0.000 2.212 591 E HA 0.576 4.927 4.350 0.001 0.000 0.270 591 E C 0.595 177.110 176.600 -0.143 0.000 0.956 591 E CA -0.582 55.785 56.400 -0.056 0.000 0.825 591 E CB 1.055 30.736 29.700 -0.031 0.000 1.167 591 E HN 0.656 nan 8.360 nan 0.000 0.400 592 N N 0.217 118.795 118.700 -0.204 0.000 2.738 592 N HA -0.190 4.550 4.740 0.001 0.000 0.249 592 N C -1.436 173.358 175.510 -1.193 0.000 1.047 592 N CA 1.284 53.963 53.050 -0.619 0.000 0.707 592 N CB -0.977 37.247 38.487 -0.438 0.000 0.937 592 N HN 0.423 nan 8.380 nan 0.000 0.545 593 S N -1.939 113.239 115.700 -0.871 0.000 2.543 593 S HA 0.553 5.023 4.470 0.001 0.000 0.273 593 S C -0.686 173.648 174.600 -0.442 0.000 1.152 593 S CA -0.784 56.908 58.200 -0.846 0.000 0.910 593 S CB 1.479 64.300 63.200 -0.632 0.000 1.105 593 S HN 0.372 nan 8.310 nan 0.000 0.465 594 c N 5.071 123.472 118.600 -0.331 0.000 2.281 594 c HA 0.741 5.311 4.570 0.001 0.000 0.325 594 c C -0.677 173.145 174.090 -0.448 0.000 1.282 594 c CA -0.446 55.696 56.329 -0.312 0.000 1.640 594 c CB -0.664 41.750 42.510 -0.159 0.000 2.288 594 c HN 0.915 nan 8.230 nan 0.000 0.507 595 Y N 5.590 125.503 120.300 -0.644 0.000 2.341 595 Y HA 0.675 5.226 4.550 0.002 0.000 0.337 595 Y C -1.214 174.271 175.900 -0.692 0.000 1.014 595 Y CA -0.934 56.857 58.100 -0.514 0.000 1.111 595 Y CB 0.588 38.879 38.460 -0.281 0.000 1.194 595 Y HN 0.651 nan 8.280 nan 0.000 0.462 596 F N 6.579 125.924 119.950 -1.007 0.000 2.382 596 F HA 0.298 4.826 4.527 0.001 0.000 0.361 596 F C 0.207 175.553 175.800 -0.755 0.000 1.109 596 F CA -1.239 56.332 58.000 -0.714 0.000 1.031 596 F CB 0.320 38.914 39.000 -0.676 0.000 1.234 596 F HN 0.603 nan 8.300 nan 0.000 0.445 597 N N 0.251 118.704 118.700 -0.412 0.000 2.240 597 N HA -0.100 4.640 4.740 0.001 0.000 0.250 597 N C 1.451 176.931 175.510 -0.050 0.000 1.316 597 N CA 0.525 53.435 53.050 -0.233 0.000 0.894 597 N CB -0.234 38.246 38.487 -0.012 0.000 1.101 597 N HN 0.457 nan 8.380 nan 0.000 0.491 598 S N -1.855 113.838 115.700 -0.012 0.000 2.481 598 S HA -0.146 4.325 4.470 0.001 0.000 0.231 598 S C 1.779 176.372 174.600 -0.012 0.000 0.996 598 S CA 1.041 59.252 58.200 0.018 0.000 0.942 598 S CB -0.890 62.330 63.200 0.033 0.000 0.768 598 S HN 0.709 nan 8.310 nan 0.000 0.520 599 S N 0.098 115.720 115.700 -0.129 0.000 2.406 599 S HA 0.084 4.554 4.470 0.001 0.000 0.228 599 S C 1.067 175.476 174.600 -0.319 0.000 1.020 599 S CA 0.486 58.509 58.200 -0.296 0.000 0.965 599 S CB -0.659 62.213 63.200 -0.546 0.000 0.798 599 S HN 0.545 nan 8.310 nan 0.000 0.488 600 F N 1.821 121.845 119.950 0.124 0.000 2.678 600 F HA 0.390 4.918 4.527 0.001 0.000 0.305 600 F C 0.480 176.422 175.800 0.237 0.000 1.090 600 F CA -0.333 57.776 58.000 0.182 0.000 1.272 600 F CB 0.085 39.210 39.000 0.208 0.000 1.060 600 F HN 0.046 nan 8.300 nan 0.000 0.576 601 T N 0.283 115.002 114.554 0.275 0.000 2.770 601 T HA 0.463 4.813 4.350 0.001 0.000 0.297 601 T C -0.118 174.653 174.700 0.117 0.000 0.997 601 T CA -0.462 61.744 62.100 0.178 0.000 0.949 601 T CB 1.281 70.227 68.868 0.129 0.000 0.941 601 T HN 0.060 nan 8.240 nan 0.000 0.457 602 S N 2.490 118.260 115.700 0.116 0.000 2.570 602 S HA 0.574 5.044 4.470 0.001 0.000 0.286 602 S C 0.495 175.026 174.600 -0.116 0.000 1.099 602 S CA -0.814 57.439 58.200 0.089 0.000 0.913 602 S CB 1.440 64.777 63.200 0.229 0.000 1.085 602 S HN 0.577 nan 8.310 nan 0.000 0.480 603 I N 2.525 122.822 120.570 -0.455 0.000 3.427 603 I HA 0.288 4.458 4.170 0.001 0.000 0.288 603 I C 0.746 176.487 176.117 -0.627 0.000 1.249 603 I CA 0.054 60.941 61.300 -0.688 0.000 1.421 603 I CB 0.070 37.490 38.000 -0.967 0.000 1.086 603 I HN 0.809 nan 8.210 nan 0.000 0.448 604 W N 1.565 122.879 121.300 0.024 0.000 2.474 604 W HA 0.105 4.766 4.660 0.002 0.000 0.319 604 W C 1.047 177.548 176.519 -0.030 0.000 1.165 604 W CA 0.069 57.418 57.345 0.006 0.000 1.356 604 W CB -0.874 28.599 29.460 0.022 0.000 1.172 604 W HN -0.173 nan 8.180 nan 0.000 0.478 605 I N 1.795 122.476 120.570 0.184 0.000 2.471 605 I HA 0.260 4.430 4.170 0.001 0.000 0.286 605 I C -1.924 174.141 176.117 -0.087 0.000 1.079 605 I CA -2.363 58.943 61.300 0.009 0.000 1.398 605 I CB 0.050 38.019 38.000 -0.051 0.000 1.403 605 I HN -0.282 nan 8.210 nan 0.000 0.530 606 P HA 0.105 nan 4.420 nan 0.000 0.270 606 P C -1.429 175.702 177.300 -0.282 0.000 1.223 606 P CA 0.442 63.454 63.100 -0.148 0.000 0.785 606 P CB 0.359 31.972 31.700 -0.145 0.000 0.923 607 Y N -0.912 118.964 120.300 -0.706 0.000 2.485 607 Y HA 0.438 4.988 4.550 0.001 0.000 0.345 607 Y C 0.194 175.627 175.900 -0.777 0.000 0.998 607 Y CA -0.553 57.059 58.100 -0.812 0.000 1.059 607 Y CB 1.648 39.398 38.460 -1.183 0.000 1.234 607 Y HN 0.345 nan 8.280 nan 0.000 0.461 608 c N 4.245 122.699 118.600 -0.242 0.000 2.482 608 c HA 0.814 5.384 4.570 0.001 0.000 0.317 608 c C -0.573 173.644 174.090 0.212 0.000 1.197 608 c CA -0.916 55.393 56.329 -0.033 0.000 1.432 608 c CB -0.230 42.271 42.510 -0.015 0.000 2.062 608 c HN 0.701 nan 8.230 nan 0.000 0.471 609 I N 0.620 121.424 120.570 0.391 0.000 2.828 609 I HA 0.799 4.969 4.170 0.001 0.000 0.302 609 I C -0.950 175.551 176.117 0.639 0.000 1.101 609 I CA -0.717 60.927 61.300 0.574 0.000 1.031 609 I CB 1.797 40.076 38.000 0.464 0.000 1.231 609 I HN 0.354 nan 8.210 nan 0.000 0.427 610 K N 4.141 124.950 120.400 0.681 0.000 2.397 610 K HA 0.613 4.933 4.320 0.001 0.000 0.253 610 K C -1.295 175.514 176.600 0.348 0.000 0.932 610 K CA -0.526 56.029 56.287 0.447 0.000 0.795 610 K CB 2.103 34.636 32.500 0.055 0.000 1.159 610 K HN 0.562 nan 8.250 nan 0.000 0.424 622 c N 4.388 123.112 118.600 0.206 0.000 2.369 622 c HA 0.801 5.371 4.570 0.001 0.000 0.322 622 c C -0.462 173.695 174.090 0.112 0.000 1.258 622 c CA -0.616 55.757 56.329 0.073 0.000 1.487 622 c CB -0.972 41.549 42.510 0.018 0.000 2.165 622 c HN 0.744 nan 8.230 nan 0.000 0.483 623 F N 0.775 120.702 119.950 -0.038 0.000 3.084 623 F HA 0.912 5.441 4.527 0.002 0.000 0.336 623 F C -0.161 175.577 175.800 -0.103 0.000 1.230 623 F CA -0.837 57.108 58.000 -0.092 0.000 0.993 623 F CB 0.853 39.761 39.000 -0.153 0.000 1.496 623 F HN 0.441 nan 8.300 nan 0.000 0.522 624 S N -0.703 115.027 115.700 0.049 0.000 2.546 624 S HA 0.430 4.901 4.470 0.001 0.000 0.272 624 S C -0.140 174.408 174.600 -0.087 0.000 1.140 624 S CA -0.449 57.696 58.200 -0.092 0.000 0.920 624 S CB 1.333 64.475 63.200 -0.095 0.000 1.083 624 S HN 0.749 nan 8.310 nan 0.000 0.476 625 V N 1.893 121.636 119.914 -0.285 0.000 2.313 625 V HA -0.245 3.875 4.120 0.001 0.000 0.253 625 V C 2.266 178.171 176.094 -0.314 0.000 1.070 625 V CA 2.590 64.639 62.300 -0.419 0.000 1.057 625 V CB -0.834 30.675 31.823 -0.524 0.000 0.653 625 V HN 0.957 nan 8.190 nan 0.000 0.450 626 D N -0.724 119.499 120.400 -0.294 0.000 2.182 626 D HA -0.159 4.481 4.640 0.001 0.000 0.201 626 D C 2.257 178.431 176.300 -0.210 0.000 0.986 626 D CA 1.161 54.993 54.000 -0.281 0.000 0.847 626 D CB -0.107 40.520 40.800 -0.288 0.000 0.942 626 D HN 0.576 nan 8.370 nan 0.000 0.467 627 E N -0.401 119.706 120.200 -0.156 0.000 2.106 627 E HA -0.109 4.241 4.350 0.001 0.000 0.192 627 E C 1.357 177.874 176.600 -0.139 0.000 0.984 627 E CA 0.624 56.956 56.400 -0.114 0.000 0.806 627 E CB 0.061 29.737 29.700 -0.040 0.000 0.750 627 E HN 0.421 nan 8.360 nan 0.000 0.458 628 I N -1.847 118.614 120.570 -0.180 0.000 3.801 628 I HA 0.225 4.395 4.170 0.001 0.000 0.338 628 I C -0.560 175.441 176.117 -0.194 0.000 1.513 628 I CA -0.454 60.715 61.300 -0.218 0.000 1.197 628 I CB 0.881 38.663 38.000 -0.363 0.000 1.300 628 I HN -0.297 nan 8.210 nan 0.000 0.433 629 V N 2.037 121.839 119.914 -0.188 0.000 2.407 629 V HA 0.417 4.537 4.120 0.001 0.000 0.278 629 V C -0.119 175.882 176.094 -0.154 0.000 1.037 629 V CA -0.047 62.148 62.300 -0.176 0.000 0.900 629 V CB 1.346 33.041 31.823 -0.214 0.000 0.983 629 V HN 0.521 nan 8.190 nan 0.000 0.459 630 Q N 6.620 126.348 119.800 -0.120 0.000 2.275 630 Q HA 0.411 4.752 4.340 0.001 0.000 0.266 630 Q C -2.783 173.169 176.000 -0.081 0.000 1.002 630 Q CA -1.654 54.087 55.803 -0.104 0.000 0.761 630 Q CB 3.275 31.963 28.738 -0.082 0.000 1.255 630 Q HN 0.463 nan 8.270 nan 0.000 0.446 631 P HA 0.152 nan 4.420 nan 0.000 0.281 631 P C -0.754 176.525 177.300 -0.034 0.000 1.249 631 P CA -0.554 62.511 63.100 -0.058 0.000 0.810 631 P CB 0.827 32.481 31.700 -0.076 0.000 1.008 632 D N 1.905 122.299 120.400 -0.009 0.000 2.354 632 D HA 0.125 4.766 4.640 0.001 0.000 0.238 632 D C -2.033 174.273 176.300 0.011 0.000 1.250 632 D CA -0.718 53.283 54.000 0.003 0.000 0.911 632 D CB -0.847 39.966 40.800 0.021 0.000 1.163 632 D HN 0.256 nan 8.370 nan 0.000 0.456 633 P HA 0.231 nan 4.420 nan 0.000 0.277 633 P C -2.492 174.847 177.300 0.066 0.000 1.240 633 P CA -1.214 61.895 63.100 0.015 0.000 0.798 633 P CB 0.011 31.709 31.700 -0.003 0.000 0.979 634 P HA 0.123 nan 4.420 nan 0.000 0.271 634 P C -0.191 177.164 177.300 0.092 0.000 1.233 634 P CA 0.240 63.430 63.100 0.150 0.000 0.789 634 P CB 0.417 32.211 31.700 0.158 0.000 0.951 635 I N -3.923 116.719 120.570 0.120 0.000 3.436 635 I HA 0.749 4.919 4.170 0.001 0.000 0.300 635 I C 0.203 176.391 176.117 0.119 0.000 1.131 635 I CA -1.677 59.681 61.300 0.097 0.000 1.001 635 I CB 0.704 38.754 38.000 0.084 0.000 1.305 635 I HN 0.395 nan 8.210 nan 0.000 0.494 636 A N 1.489 124.367 122.820 0.097 0.000 2.748 636 A HA -0.125 4.195 4.320 0.001 0.000 0.297 636 A C 0.205 177.870 177.584 0.135 0.000 1.508 636 A CA 0.621 52.718 52.037 0.100 0.000 0.799 636 A CB -2.453 16.598 19.000 0.084 0.000 1.011 636 A HN 0.539 nan 8.150 nan 0.000 0.500 637 L N 0.173 121.481 121.223 0.140 0.000 2.461 637 L HA 0.392 4.732 4.340 0.001 0.000 0.272 637 L C 0.829 177.802 176.870 0.172 0.000 1.197 637 L CA 0.912 55.858 54.840 0.176 0.000 0.836 637 L CB 0.330 42.451 42.059 0.103 0.000 1.105 637 L HN 0.919 nan 8.230 nan 0.000 0.477 638 N N 2.039 120.869 118.700 0.217 0.000 4.107 638 N HA 0.182 4.922 4.740 0.001 0.000 0.213 638 N C -1.821 173.844 175.510 0.257 0.000 1.216 638 N CA -0.901 52.275 53.050 0.209 0.000 0.925 638 N CB 1.228 39.765 38.487 0.083 0.000 1.541 638 N HN 0.647 nan 8.380 nan 0.000 0.524 639 W N 0.637 121.975 121.300 0.064 0.000 2.804 639 W HA 0.784 5.444 4.660 0.000 0.000 0.352 639 W C -1.665 174.876 176.519 0.037 0.000 1.153 639 W CA -0.957 56.418 57.345 0.051 0.000 1.119 639 W CB 0.856 30.342 29.460 0.043 0.000 1.448 639 W HN 0.446 nan 8.180 nan 0.000 0.600 640 T N 2.479 117.126 114.554 0.155 0.000 3.071 640 T HA 0.275 4.625 4.350 0.001 0.000 0.311 640 T C -0.516 174.331 174.700 0.245 0.000 1.042 640 T CA -0.626 61.450 62.100 -0.040 0.000 1.028 640 T CB 1.750 70.605 68.868 -0.022 0.000 1.068 640 T HN 0.435 nan 8.240 nan 0.000 0.451 641 L N 4.404 125.744 121.223 0.195 0.000 2.456 641 L HA 0.284 4.624 4.340 0.001 0.000 0.272 641 L C 0.586 177.556 176.870 0.167 0.000 1.189 641 L CA 0.066 55.099 54.840 0.321 0.000 0.846 641 L CB 0.567 42.782 42.059 0.260 0.000 1.111 641 L HN 0.748 nan 8.230 nan 0.000 0.475 642 L N 2.972 124.289 121.223 0.157 0.000 2.276 642 L HA 0.148 4.488 4.340 0.001 0.000 0.194 642 L C -0.260 176.653 176.870 0.071 0.000 1.099 642 L CA 0.318 55.219 54.840 0.102 0.000 0.800 642 L CB 0.143 42.270 42.059 0.112 0.000 0.994 642 L HN 0.821 nan 8.230 nan 0.000 0.475 643 N N -2.902 115.838 118.700 0.068 0.000 3.452 643 N HA 0.311 5.051 4.740 0.001 0.000 0.231 643 N C -1.359 174.177 175.510 0.044 0.000 1.264 643 N CA -0.767 52.312 53.050 0.048 0.000 0.928 643 N CB 1.227 39.727 38.487 0.022 0.000 1.547 643 N HN -0.257 nan 8.380 nan 0.000 0.509 644 V N 0.235 120.176 119.914 0.045 0.000 2.481 644 V HA 0.636 4.756 4.120 0.001 0.000 0.286 644 V C 0.839 176.952 176.094 0.032 0.000 1.042 644 V CA -0.814 61.513 62.300 0.045 0.000 0.928 644 V CB 1.165 33.019 31.823 0.051 0.000 0.986 644 V HN 0.906 nan 8.190 nan 0.000 0.462 645 S N 4.507 120.232 115.700 0.041 0.000 2.563 645 S HA 0.137 4.607 4.470 0.001 0.000 0.284 645 S C 1.103 175.722 174.600 0.031 0.000 1.331 645 S CA -0.161 58.060 58.200 0.036 0.000 1.047 645 S CB 0.270 63.514 63.200 0.073 0.000 0.859 645 S HN 0.571 nan 8.310 nan 0.000 0.514 646 L N 2.332 123.568 121.223 0.021 0.000 2.012 646 L HA -0.046 4.294 4.340 0.001 0.000 0.210 646 L C 2.831 179.711 176.870 0.018 0.000 1.073 646 L CA 1.695 56.545 54.840 0.017 0.000 0.748 646 L CB -2.204 39.862 42.059 0.011 0.000 0.891 646 L HN 0.922 nan 8.230 nan 0.000 0.431 647 T N -2.460 112.108 114.554 0.023 0.000 3.139 647 T HA 0.136 4.487 4.350 0.001 0.000 0.267 647 T C 1.675 176.380 174.700 0.009 0.000 1.164 647 T CA 0.646 62.757 62.100 0.019 0.000 1.075 647 T CB -0.583 68.302 68.868 0.028 0.000 0.904 647 T HN 0.701 nan 8.240 nan 0.000 0.540 648 G N 1.478 110.286 108.800 0.014 0.000 2.353 648 G HA2 -0.370 3.590 3.960 0.001 0.000 0.258 648 G HA3 -0.370 3.590 3.960 0.001 0.000 0.258 648 G C 0.903 175.789 174.900 -0.024 0.000 1.013 648 G CA 0.480 45.582 45.100 0.004 0.000 0.622 648 G HN 0.604 nan 8.290 nan 0.000 0.535 649 I N 0.403 120.939 120.570 -0.057 0.000 2.264 649 I HA -0.032 4.139 4.170 0.001 0.000 0.248 649 I C 1.392 177.278 176.117 -0.384 0.000 1.111 649 I CA 1.477 62.650 61.300 -0.212 0.000 1.382 649 I CB -0.207 37.642 38.000 -0.251 0.000 1.060 649 I HN 0.425 nan 8.210 nan 0.000 0.418 650 H N -1.348 117.730 119.070 0.014 0.000 2.865 650 H HA 0.768 5.324 4.556 0.001 0.000 0.372 650 H C -0.662 174.666 175.328 -0.001 0.000 1.173 650 H CA -0.619 55.434 56.048 0.008 0.000 1.147 650 H CB 1.601 31.362 29.762 -0.000 0.000 1.805 650 H HN 0.063 nan 8.280 nan 0.000 0.553 651 A N 1.014 123.913 122.820 0.132 0.000 2.515 651 A HA 0.601 4.922 4.320 0.001 0.000 0.296 651 A C -1.460 176.151 177.584 0.045 0.000 1.094 651 A CA -0.782 51.295 52.037 0.067 0.000 0.718 651 A CB 1.409 20.439 19.000 0.050 0.000 1.307 651 A HN 0.677 nan 8.150 nan 0.000 0.408 652 D N 0.973 121.408 120.400 0.058 0.000 2.646 652 D HA 0.638 5.279 4.640 0.001 0.000 0.245 652 D C -0.353 176.036 176.300 0.148 0.000 1.099 652 D CA 0.138 54.213 54.000 0.124 0.000 0.849 652 D CB 1.965 42.805 40.800 0.067 0.000 1.448 652 D HN 0.717 nan 8.370 nan 0.000 0.489 653 I N -1.610 119.046 120.570 0.144 0.000 3.239 653 I HA 0.668 4.838 4.170 0.001 0.000 0.314 653 I C -1.254 174.957 176.117 0.157 0.000 1.126 653 I CA -1.116 60.298 61.300 0.190 0.000 0.973 653 I CB 2.471 40.589 38.000 0.197 0.000 1.252 653 I HN 0.057 nan 8.210 nan 0.000 0.463 654 Q N 2.273 122.189 119.800 0.192 0.000 2.327 654 Q HA 0.548 4.888 4.340 0.001 0.000 0.270 654 Q C -2.047 174.057 176.000 0.173 0.000 1.022 654 Q CA -0.581 55.297 55.803 0.124 0.000 0.773 654 Q CB 2.057 30.849 28.738 0.089 0.000 1.251 654 Q HN 0.655 nan 8.270 nan 0.000 0.457 655 V N 3.394 123.411 119.914 0.170 0.000 2.432 655 V HA 0.856 4.977 4.120 0.001 0.000 0.275 655 V C 0.282 176.557 176.094 0.301 0.000 1.043 655 V CA 0.248 62.723 62.300 0.292 0.000 0.925 655 V CB 0.885 32.894 31.823 0.311 0.000 0.985 655 V HN 0.869 nan 8.190 nan 0.000 0.466 656 R N 3.665 124.334 120.500 0.281 0.000 2.740 656 R HA 0.884 5.224 4.340 0.001 0.000 0.282 656 R C -1.160 175.333 176.300 0.323 0.000 0.969 656 R CA -0.434 55.708 56.100 0.071 0.000 0.918 656 R CB 1.708 31.995 30.300 -0.021 0.000 1.175 656 R HN 1.114 nan 8.270 nan 0.000 0.464 657 W N -1.000 120.251 121.300 -0.082 0.000 3.005 657 W HA 0.693 5.354 4.660 0.002 0.000 0.343 657 W C -0.757 175.695 176.519 -0.113 0.000 1.243 657 W CA -0.796 56.494 57.345 -0.091 0.000 1.186 657 W CB 1.129 30.520 29.460 -0.116 0.000 1.453 657 W HN 0.761 nan 8.180 nan 0.000 0.575 658 E N 1.172 121.506 120.200 0.223 0.000 2.195 658 E HA 0.630 4.981 4.350 0.001 0.000 0.271 658 E C -0.156 176.567 176.600 0.205 0.000 0.923 658 E CA -0.959 55.514 56.400 0.122 0.000 0.790 658 E CB 1.935 31.694 29.700 0.097 0.000 1.155 658 E HN 0.656 nan 8.360 nan 0.000 0.402 659 A N 4.285 127.219 122.820 0.190 0.000 2.425 659 A HA 0.307 4.628 4.320 0.001 0.000 0.242 659 A C -2.240 175.467 177.584 0.205 0.000 1.077 659 A CA -1.085 51.129 52.037 0.296 0.000 0.781 659 A CB -0.266 18.900 19.000 0.277 0.000 1.020 659 A HN 0.419 nan 8.150 nan 0.000 0.494 660 P HA -0.001 nan 4.420 nan 0.000 0.263 660 P C 0.685 178.043 177.300 0.096 0.000 1.175 660 P CA 0.082 63.256 63.100 0.123 0.000 0.761 660 P CB 0.330 32.088 31.700 0.097 0.000 0.794 661 R N 2.940 123.486 120.500 0.077 0.000 2.211 661 R HA -0.153 4.187 4.340 0.001 0.000 0.240 661 R C 1.245 177.580 176.300 0.057 0.000 1.144 661 R CA 1.409 57.547 56.100 0.063 0.000 0.992 661 R CB -0.438 29.893 30.300 0.052 0.000 0.869 661 R HN 0.635 nan 8.270 nan 0.000 0.462 662 N N 0.249 118.983 118.700 0.056 0.000 2.373 662 N HA -0.011 4.730 4.740 0.001 0.000 0.181 662 N C 0.248 175.790 175.510 0.054 0.000 1.082 662 N CA 0.252 53.333 53.050 0.052 0.000 0.885 662 N CB 0.086 38.601 38.487 0.047 0.000 0.977 662 N HN -0.068 nan 8.380 nan 0.000 0.462 663 A N 1.423 124.280 122.820 0.062 0.000 2.444 663 A HA 0.153 4.474 4.320 0.001 0.000 0.273 663 A C -0.552 177.074 177.584 0.070 0.000 1.136 663 A CA -0.214 51.862 52.037 0.065 0.000 0.799 663 A CB -0.035 19.017 19.000 0.086 0.000 1.081 663 A HN 0.097 nan 8.150 nan 0.000 0.509 664 D N 3.148 123.588 120.400 0.066 0.000 2.280 664 D HA 0.154 4.794 4.640 0.001 0.000 0.243 664 D C 1.343 177.688 176.300 0.075 0.000 1.129 664 D CA -0.202 53.841 54.000 0.071 0.000 0.848 664 D CB 1.455 42.300 40.800 0.075 0.000 1.107 664 D HN 0.584 nan 8.370 nan 0.000 0.471 665 I N 1.822 122.432 120.570 0.066 0.000 2.130 665 I HA -0.244 3.927 4.170 0.001 0.000 0.232 665 I C 1.659 177.807 176.117 0.053 0.000 1.064 665 I CA 0.792 62.129 61.300 0.060 0.000 1.338 665 I CB 0.014 38.043 38.000 0.049 0.000 1.084 665 I HN 0.196 nan 8.210 nan 0.000 0.404 666 Q N 1.583 121.408 119.800 0.042 0.000 2.449 666 Q HA -0.234 4.106 4.340 0.001 0.000 0.214 666 Q C 2.118 178.139 176.000 0.035 0.000 0.986 666 Q CA 1.956 57.778 55.803 0.032 0.000 0.893 666 Q CB -1.022 27.731 28.738 0.025 0.000 0.940 666 Q HN 0.739 nan 8.270 nan 0.000 0.477 667 K N 1.233 121.667 120.400 0.057 0.000 1.969 667 K HA 0.015 4.335 4.320 0.001 0.000 0.220 667 K C 1.848 178.492 176.600 0.073 0.000 1.040 667 K CA 2.058 58.392 56.287 0.078 0.000 0.981 667 K CB -1.443 31.134 32.500 0.128 0.000 0.746 667 K HN 0.500 nan 8.250 nan 0.000 0.444 668 G N -2.774 106.101 108.800 0.125 0.000 2.238 668 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 668 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 668 G C 1.204 176.299 174.900 0.323 0.000 0.996 668 G CA 0.748 45.929 45.100 0.135 0.000 0.632 668 G HN 0.584 nan 8.290 nan 0.000 0.503 669 W N 0.048 121.343 121.300 -0.008 0.000 2.453 669 W HA 0.488 5.148 4.660 0.001 0.000 0.289 669 W C 1.337 177.828 176.519 -0.047 0.000 1.215 669 W CA 0.835 58.163 57.345 -0.029 0.000 1.297 669 W CB 0.177 29.618 29.460 -0.032 0.000 1.113 669 W HN 0.243 nan 8.180 nan 0.000 0.551 670 M N 1.412 121.118 119.600 0.177 0.000 2.055 670 M HA 0.306 4.787 4.480 0.001 0.000 0.347 670 M C -1.458 174.863 176.300 0.035 0.000 1.123 670 M CA 0.148 55.460 55.300 0.020 0.000 1.035 670 M CB 0.820 33.425 32.600 0.008 0.000 1.484 670 M HN -0.339 nan 8.290 nan 0.000 0.428 671 V N 6.365 126.278 119.914 -0.002 0.000 2.384 671 V HA 0.529 4.649 4.120 0.001 0.000 0.287 671 V C -0.610 175.446 176.094 -0.063 0.000 1.020 671 V CA -0.778 61.525 62.300 0.006 0.000 0.850 671 V CB 1.521 33.364 31.823 0.033 0.000 0.987 671 V HN 0.640 nan 8.190 nan 0.000 0.436 672 L N 4.746 125.924 121.223 -0.075 0.000 2.334 672 L HA 0.693 5.033 4.340 0.001 0.000 0.270 672 L C 0.102 176.837 176.870 -0.225 0.000 1.018 672 L CA -0.345 54.356 54.840 -0.233 0.000 0.811 672 L CB 1.808 43.633 42.059 -0.390 0.000 1.271 672 L HN 0.893 nan 8.230 nan 0.000 0.443 673 E N 0.922 120.914 120.200 -0.347 0.000 2.317 673 E HA 0.575 4.925 4.350 0.001 0.000 0.270 673 E C -1.890 174.589 176.600 -0.202 0.000 0.885 673 E CA -0.682 55.652 56.400 -0.110 0.000 0.760 673 E CB 1.853 31.539 29.700 -0.024 0.000 1.227 673 E HN 0.403 nan 8.360 nan 0.000 0.434 674 Y N 0.154 120.587 120.300 0.222 0.000 2.462 674 Y HA 0.328 4.878 4.550 0.000 0.000 0.346 674 Y C -0.392 175.596 175.900 0.148 0.000 0.976 674 Y CA -1.159 57.074 58.100 0.221 0.000 1.044 674 Y CB 2.293 40.929 38.460 0.293 0.000 1.230 674 Y HN 0.666 nan 8.280 nan 0.000 0.455 675 E N 3.782 124.067 120.200 0.141 0.000 2.133 675 E HA 0.509 4.859 4.350 0.001 0.000 0.274 675 E C -1.891 174.652 176.600 -0.095 0.000 0.930 675 E CA -0.760 55.621 56.400 -0.031 0.000 0.770 675 E CB 1.264 30.762 29.700 -0.336 0.000 1.104 675 E HN 0.716 nan 8.360 nan 0.000 0.403 676 L N 4.029 125.233 121.223 -0.032 0.000 2.317 676 L HA 0.441 4.782 4.340 0.001 0.000 0.281 676 L C -1.009 175.901 176.870 0.067 0.000 1.024 676 L CA -0.343 54.454 54.840 -0.072 0.000 0.810 676 L CB 1.155 43.157 42.059 -0.095 0.000 1.240 676 L HN 0.662 nan 8.230 nan 0.000 0.427 677 Q N 4.547 124.395 119.800 0.080 0.000 2.413 677 Q HA 0.482 4.823 4.340 0.001 0.000 0.276 677 Q C -1.834 174.442 176.000 0.459 0.000 1.099 677 Q CA -0.719 55.192 55.803 0.180 0.000 0.814 677 Q CB 2.877 31.541 28.738 -0.124 0.000 1.379 677 Q HN 0.689 nan 8.270 nan 0.000 0.436 678 Y N -1.508 119.049 120.300 0.429 0.000 2.592 678 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 678 Y C -1.667 174.308 175.900 0.124 0.000 1.136 678 Y CA -1.203 57.098 58.100 0.335 0.000 1.042 678 Y CB 1.488 40.020 38.460 0.119 0.000 1.325 678 Y HN 0.657 nan 8.280 nan 0.000 0.457 679 K N -0.738 119.570 120.400 -0.153 0.000 2.587 679 K HA 0.744 5.065 4.320 0.001 0.000 0.276 679 K C -1.078 175.365 176.600 -0.262 0.000 0.956 679 K CA -0.566 55.479 56.287 -0.404 0.000 0.857 679 K CB 1.388 33.277 32.500 -1.017 0.000 1.431 679 K HN 1.022 nan 8.250 nan 0.000 0.420 680 E N 1.387 121.391 120.200 -0.327 0.000 2.392 680 E HA 0.111 4.461 4.350 0.001 0.000 0.264 680 E C 0.911 177.248 176.600 -0.438 0.000 1.024 680 E CA 0.051 56.069 56.400 -0.637 0.000 0.903 680 E CB 0.671 30.012 29.700 -0.598 0.000 0.963 680 E HN 0.506 nan 8.360 nan 0.000 0.432 681 V N 2.168 121.868 119.914 -0.356 0.000 2.363 681 V HA -0.349 3.771 4.120 0.001 0.000 0.254 681 V C 1.562 177.529 176.094 -0.211 0.000 1.074 681 V CA 2.841 65.013 62.300 -0.212 0.000 1.069 681 V CB -0.552 31.205 31.823 -0.110 0.000 0.659 681 V HN 0.846 nan 8.190 nan 0.000 0.455 682 N N -1.378 117.188 118.700 -0.223 0.000 2.280 682 N HA 0.092 4.833 4.740 0.001 0.000 0.192 682 N C 0.423 175.817 175.510 -0.192 0.000 1.109 682 N CA -0.103 52.840 53.050 -0.178 0.000 0.855 682 N CB 0.347 38.748 38.487 -0.143 0.000 0.974 682 N HN 0.575 nan 8.380 nan 0.000 0.482 683 E N -0.263 119.782 120.200 -0.258 0.000 2.374 683 E HA 0.115 4.465 4.350 0.001 0.000 0.260 683 E C 0.368 176.816 176.600 -0.252 0.000 1.101 683 E CA 0.138 56.393 56.400 -0.242 0.000 0.907 683 E CB 0.990 30.522 29.700 -0.280 0.000 1.014 683 E HN 0.039 nan 8.360 nan 0.000 0.427 684 T N 1.202 115.647 114.554 -0.182 0.000 3.039 684 T HA 0.040 4.390 4.350 0.001 0.000 0.250 684 T C 0.021 174.646 174.700 -0.124 0.000 1.052 684 T CA 0.569 62.589 62.100 -0.133 0.000 1.125 684 T CB 0.323 69.147 68.868 -0.074 0.000 0.908 684 T HN 0.140 nan 8.240 nan 0.000 0.473 685 K N 0.356 120.672 120.400 -0.140 0.000 2.281 685 K HA 0.407 4.727 4.320 0.001 0.000 0.242 685 K C -1.314 175.195 176.600 -0.153 0.000 0.971 685 K CA -0.670 55.587 56.287 -0.049 0.000 0.834 685 K CB 1.394 33.897 32.500 0.006 0.000 1.181 685 K HN 0.102 nan 8.250 nan 0.000 0.435 686 W N 1.205 122.424 121.300 -0.135 0.000 2.359 686 W HA 0.353 5.013 4.660 0.000 0.000 0.344 686 W C 0.404 176.796 176.519 -0.212 0.000 1.170 686 W CA -0.530 56.703 57.345 -0.187 0.000 1.296 686 W CB 0.654 29.998 29.460 -0.193 0.000 1.197 686 W HN 0.076 nan 8.180 nan 0.000 0.618 687 K N 2.842 123.190 120.400 -0.086 0.000 2.263 687 K HA 0.439 4.760 4.320 0.001 0.000 0.272 687 K C -0.759 175.787 176.600 -0.091 0.000 1.033 687 K CA -0.552 55.586 56.287 -0.249 0.000 0.884 687 K CB 1.069 33.117 32.500 -0.754 0.000 1.107 687 K HN 0.352 nan 8.250 nan 0.000 0.460 688 M N 3.812 123.414 119.600 0.004 0.000 2.180 688 M HA 0.381 4.862 4.480 0.001 0.000 0.350 688 M C -0.099 176.245 176.300 0.073 0.000 1.125 688 M CA -0.250 55.079 55.300 0.049 0.000 1.031 688 M CB 1.349 33.969 32.600 0.034 0.000 1.623 688 M HN 0.319 nan 8.290 nan 0.000 0.451 689 M N 1.641 121.305 119.600 0.107 0.000 2.342 689 M HA 0.290 4.770 4.480 0.001 0.000 0.332 689 M C -0.375 175.980 176.300 0.093 0.000 1.166 689 M CA -0.741 54.627 55.300 0.112 0.000 1.086 689 M CB 0.923 33.607 32.600 0.139 0.000 1.541 689 M HN 0.555 nan 8.290 nan 0.000 0.462 690 D N 4.220 124.672 120.400 0.087 0.000 2.493 690 D HA 0.093 4.733 4.640 0.001 0.000 0.240 690 D C -2.072 174.295 176.300 0.112 0.000 1.142 690 D CA -0.538 53.514 54.000 0.087 0.000 0.872 690 D CB 0.098 40.941 40.800 0.072 0.000 1.173 690 D HN 0.266 nan 8.370 nan 0.000 0.467 691 P HA -0.031 nan 4.420 nan 0.000 0.257 691 P C 0.021 177.421 177.300 0.168 0.000 1.189 691 P CA 0.103 63.306 63.100 0.173 0.000 0.780 691 P CB 0.004 31.816 31.700 0.187 0.000 0.772 692 I N 0.366 121.069 120.570 0.222 0.000 2.934 692 I HA 0.288 4.458 4.170 0.001 0.000 0.315 692 I C 1.087 177.356 176.117 0.253 0.000 0.997 692 I CA -0.602 60.822 61.300 0.206 0.000 1.184 692 I CB 0.430 38.555 38.000 0.208 0.000 1.400 692 I HN 0.035 nan 8.210 nan 0.000 0.549 693 L N 0.978 122.311 121.223 0.184 0.000 2.693 693 L HA 0.224 4.565 4.340 0.001 0.000 0.235 693 L C 0.912 177.892 176.870 0.184 0.000 1.127 693 L CA 0.237 55.192 54.840 0.192 0.000 0.914 693 L CB -0.078 42.046 42.059 0.108 0.000 1.193 693 L HN 0.974 nan 8.230 nan 0.000 0.502 694 T N -4.851 109.765 114.554 0.104 0.000 2.923 694 T HA 0.308 4.659 4.350 0.001 0.000 0.281 694 T C 0.933 175.438 174.700 -0.324 0.000 0.995 694 T CA 0.071 62.128 62.100 -0.071 0.000 0.985 694 T CB 1.348 70.138 68.868 -0.129 0.000 1.114 694 T HN 0.077 nan 8.240 nan 0.000 0.548 695 T N -1.891 112.270 114.554 -0.654 0.000 3.176 695 T HA 0.429 4.780 4.350 0.001 0.000 0.263 695 T C 0.253 173.867 174.700 -1.811 0.000 1.021 695 T CA -0.556 60.673 62.100 -1.452 0.000 0.905 695 T CB -0.117 68.205 68.868 -0.909 0.000 1.057 695 T HN 0.487 nan 8.240 nan 0.000 0.558 696 S N 0.320 115.337 115.700 -1.139 0.000 2.548 696 S HA 0.742 5.213 4.470 0.001 0.000 0.276 696 S C -1.570 172.776 174.600 -0.424 0.000 1.129 696 S CA -0.574 57.169 58.200 -0.762 0.000 0.931 696 S CB 2.137 65.098 63.200 -0.399 0.000 1.068 696 S HN 0.319 nan 8.310 nan 0.000 0.480 697 V N 5.529 125.331 119.914 -0.186 0.000 3.023 697 V HA 0.653 4.773 4.120 0.001 0.000 0.294 697 V C -2.806 173.276 176.094 -0.019 0.000 1.324 697 V CA -1.879 60.408 62.300 -0.021 0.000 0.979 697 V CB 2.831 34.745 31.823 0.153 0.000 1.093 697 V HN 0.714 nan 8.190 nan 0.000 0.434 698 P HA 0.443 nan 4.420 nan 0.000 0.292 698 P C -1.175 175.823 177.300 -0.503 0.000 1.287 698 P CA -0.255 62.683 63.100 -0.269 0.000 0.800 698 P CB 1.552 33.073 31.700 -0.299 0.000 0.945 699 V N 4.869 124.553 119.914 -0.385 0.000 2.398 699 V HA 0.358 4.478 4.120 0.001 0.000 0.286 699 V C -0.229 175.725 176.094 -0.233 0.000 1.026 699 V CA -0.432 61.598 62.300 -0.451 0.000 0.868 699 V CB 0.305 31.801 31.823 -0.544 0.000 0.982 699 V HN 0.409 nan 8.190 nan 0.000 0.443 700 Y N 1.187 121.375 120.300 -0.186 0.000 2.654 700 Y HA 0.449 5.000 4.550 0.001 0.000 0.327 700 Y C 1.372 177.192 175.900 -0.134 0.000 1.122 700 Y CA -1.533 56.488 58.100 -0.130 0.000 1.227 700 Y CB 1.157 39.572 38.460 -0.075 0.000 1.370 700 Y HN 0.784 nan 8.280 nan 0.000 0.528 701 S N -0.810 114.935 115.700 0.075 0.000 3.462 701 S HA -0.220 4.250 4.470 0.001 0.000 0.370 701 S C -0.353 174.308 174.600 0.103 0.000 1.028 701 S CA 0.217 58.402 58.200 -0.025 0.000 1.119 701 S CB -2.623 60.496 63.200 -0.134 0.000 0.906 701 S HN 0.456 nan 8.310 nan 0.000 0.471 702 L N 0.958 122.180 121.223 -0.001 0.000 2.367 702 L HA 0.221 4.562 4.340 0.001 0.000 0.275 702 L C 0.992 177.952 176.870 0.152 0.000 1.129 702 L CA -0.280 54.470 54.840 -0.151 0.000 0.839 702 L CB 0.363 42.093 42.059 -0.549 0.000 1.133 702 L HN 0.103 nan 8.230 nan 0.000 0.453 703 K N 2.882 123.457 120.400 0.292 0.000 2.378 703 K HA 0.012 4.332 4.320 0.001 0.000 0.288 703 K C 0.940 177.621 176.600 0.136 0.000 1.057 703 K CA -0.107 56.255 56.287 0.124 0.000 0.971 703 K CB 1.530 34.093 32.500 0.105 0.000 0.975 703 K HN 0.451 nan 8.250 nan 0.000 0.475 704 V N 2.608 122.538 119.914 0.027 0.000 2.828 704 V HA -0.215 3.906 4.120 0.001 0.000 0.260 704 V C 1.019 177.133 176.094 0.034 0.000 1.101 704 V CA 1.859 64.183 62.300 0.041 0.000 1.123 704 V CB -0.284 31.548 31.823 0.014 0.000 0.704 704 V HN 0.614 nan 8.190 nan 0.000 0.493 705 D N -0.387 120.018 120.400 0.008 0.000 2.348 705 D HA 0.021 4.661 4.640 0.001 0.000 0.216 705 D C 0.970 177.255 176.300 -0.025 0.000 0.970 705 D CA 0.730 54.722 54.000 -0.013 0.000 0.889 705 D CB 0.134 40.914 40.800 -0.033 0.000 0.912 705 D HN 0.467 nan 8.370 nan 0.000 0.524 706 K N 0.224 120.614 120.400 -0.015 0.000 2.280 706 K HA 0.382 4.702 4.320 0.001 0.000 0.234 706 K C -0.144 176.385 176.600 -0.118 0.000 1.028 706 K CA -0.667 55.539 56.287 -0.133 0.000 0.882 706 K CB 1.907 34.212 32.500 -0.324 0.000 1.194 706 K HN -0.090 nan 8.250 nan 0.000 0.458 707 E N 0.817 120.886 120.200 -0.219 0.000 2.183 707 E HA 0.315 4.665 4.350 0.001 0.000 0.271 707 E C -1.362 175.063 176.600 -0.291 0.000 0.919 707 E CA -0.465 55.867 56.400 -0.113 0.000 0.781 707 E CB 0.880 30.550 29.700 -0.049 0.000 1.140 707 E HN 0.350 nan 8.360 nan 0.000 0.402 708 Y N 1.284 121.545 120.300 -0.064 0.000 2.549 708 Y HA 0.315 4.866 4.550 0.001 0.000 0.339 708 Y C -0.322 175.542 175.900 -0.061 0.000 1.053 708 Y CA -0.775 57.283 58.100 -0.071 0.000 1.105 708 Y CB 1.951 40.368 38.460 -0.073 0.000 1.258 708 Y HN 0.475 nan 8.280 nan 0.000 0.478 709 E N 0.348 120.577 120.200 0.048 0.000 2.256 709 E HA 0.687 5.038 4.350 0.001 0.000 0.268 709 E C -1.871 174.794 176.600 0.107 0.000 0.877 709 E CA -0.989 55.368 56.400 -0.071 0.000 0.757 709 E CB 2.288 31.865 29.700 -0.205 0.000 1.183 709 E HN 0.233 nan 8.360 nan 0.000 0.418 710 V N 2.838 122.789 119.914 0.061 0.000 2.555 710 V HA 0.609 4.730 4.120 0.001 0.000 0.302 710 V C -0.120 175.982 176.094 0.014 0.000 1.038 710 V CA -0.819 61.564 62.300 0.138 0.000 0.887 710 V CB 1.378 33.226 31.823 0.042 0.000 0.991 710 V HN 0.793 nan 8.190 nan 0.000 0.434 711 R N 2.581 123.054 120.500 -0.044 0.000 2.725 711 R HA 0.920 5.260 4.340 0.001 0.000 0.277 711 R C -2.246 173.985 176.300 -0.115 0.000 0.987 711 R CA -0.765 55.236 56.100 -0.164 0.000 0.901 711 R CB 2.299 32.344 30.300 -0.425 0.000 1.207 711 R HN 0.357 nan 8.270 nan 0.000 0.463 712 V N 2.934 122.785 119.914 -0.105 0.000 2.623 712 V HA 0.522 4.643 4.120 0.001 0.000 0.304 712 V C -0.278 175.713 176.094 -0.172 0.000 1.054 712 V CA -0.902 61.262 62.300 -0.228 0.000 0.882 712 V CB 1.698 33.100 31.823 -0.701 0.000 1.002 712 V HN 0.881 nan 8.190 nan 0.000 0.424 713 R N 2.536 122.859 120.500 -0.296 0.000 2.828 713 R HA 0.905 5.246 4.340 0.001 0.000 0.264 713 R C -0.501 175.726 176.300 -0.123 0.000 1.022 713 R CA -0.432 55.434 56.100 -0.390 0.000 1.021 713 R CB 2.127 31.864 30.300 -0.938 0.000 1.163 713 R HN 0.717 nan 8.270 nan 0.000 0.494 714 S N -0.175 115.536 115.700 0.017 0.000 2.632 714 S HA 0.703 5.173 4.470 0.001 0.000 0.289 714 S C -1.084 173.556 174.600 0.066 0.000 1.115 714 S CA -0.921 57.309 58.200 0.050 0.000 0.889 714 S CB 2.119 65.189 63.200 -0.216 0.000 1.116 714 S HN 0.864 nan 8.310 nan 0.000 0.486 715 K N 0.156 120.450 120.400 -0.177 0.000 2.568 715 K HA 0.484 4.804 4.320 0.001 0.000 0.273 715 K C -1.076 175.341 176.600 -0.306 0.000 0.951 715 K CA -0.850 55.237 56.287 -0.334 0.000 0.854 715 K CB 1.393 33.451 32.500 -0.737 0.000 1.424 715 K HN 0.731 nan 8.250 nan 0.000 0.427 716 Q N 0.804 120.445 119.800 -0.265 0.000 2.443 716 Q HA 0.372 4.712 4.340 0.001 0.000 0.232 716 Q C -0.280 175.584 176.000 -0.226 0.000 1.026 716 Q CA -0.151 55.516 55.803 -0.228 0.000 0.924 716 Q CB 0.808 29.412 28.738 -0.223 0.000 1.256 716 Q HN 0.693 nan 8.270 nan 0.000 0.519 717 R N 3.003 123.399 120.500 -0.173 0.000 2.522 717 R HA 0.040 4.381 4.340 0.001 0.000 0.284 717 R C 0.401 176.614 176.300 -0.145 0.000 1.032 717 R CA 0.454 56.471 56.100 -0.139 0.000 1.049 717 R CB -1.219 29.031 30.300 -0.083 0.000 0.956 717 R HN 1.088 nan 8.270 nan 0.000 0.422 718 N N 0.091 118.710 118.700 -0.136 0.000 2.702 718 N HA -0.260 4.481 4.740 0.001 0.000 0.255 718 N C -0.478 174.947 175.510 -0.142 0.000 0.983 718 N CA 1.041 54.017 53.050 -0.123 0.000 0.768 718 N CB -1.335 37.102 38.487 -0.082 0.000 0.918 718 N HN 1.543 nan 8.380 nan 0.000 0.540 719 S N -2.432 113.161 115.700 -0.179 0.000 2.586 719 S HA 0.629 5.099 4.470 0.001 0.000 0.277 719 S C 0.307 174.780 174.600 -0.212 0.000 1.131 719 S CA 0.760 58.847 58.200 -0.188 0.000 0.848 719 S CB 1.591 64.662 63.200 -0.215 0.000 1.091 719 S HN 1.716 nan 8.310 nan 0.000 0.453 720 G N 3.028 111.711 108.800 -0.195 0.000 2.641 720 G HA2 -0.161 3.799 3.960 0.001 0.000 0.254 720 G HA3 -0.161 3.799 3.960 0.001 0.000 0.254 720 G C -0.532 174.240 174.900 -0.214 0.000 1.315 720 G CA 0.221 45.203 45.100 -0.197 0.000 0.907 720 G HN 1.183 nan 8.290 nan 0.000 0.572 721 N N -1.959 116.609 118.700 -0.219 0.000 3.167 721 N HA 0.477 5.217 4.740 0.001 0.000 0.323 721 N C -0.778 174.555 175.510 -0.294 0.000 1.478 721 N CA -0.711 52.196 53.050 -0.239 0.000 0.753 721 N CB 0.960 39.367 38.487 -0.134 0.000 1.721 721 N HN 0.485 nan 8.380 nan 0.000 0.618 722 Y N 0.025 120.230 120.300 -0.158 0.000 2.299 722 Y HA 0.315 4.865 4.550 -0.000 0.000 0.335 722 Y C 1.426 177.199 175.900 -0.212 0.000 1.287 722 Y CA -0.116 57.860 58.100 -0.206 0.000 1.424 722 Y CB 0.725 39.033 38.460 -0.253 0.000 1.326 722 Y HN 0.529 nan 8.280 nan 0.000 0.567 723 G N 0.427 109.230 108.800 0.006 0.000 2.736 723 G HA2 0.257 4.218 3.960 0.001 0.000 0.229 723 G HA3 0.257 4.218 3.960 0.001 0.000 0.229 723 G C -0.888 173.904 174.900 -0.180 0.000 1.380 723 G CA -0.630 44.419 45.100 -0.085 0.000 1.040 723 G HN 0.426 nan 8.290 nan 0.000 0.568 724 E N -0.509 119.603 120.200 -0.147 0.000 2.343 724 E HA 0.287 4.637 4.350 0.001 0.000 0.269 724 E C -0.591 175.896 176.600 -0.189 0.000 1.047 724 E CA -0.307 56.006 56.400 -0.145 0.000 0.874 724 E CB 1.107 30.776 29.700 -0.051 0.000 1.033 724 E HN 0.162 nan 8.360 nan 0.000 0.409 725 F N 1.026 120.895 119.950 -0.135 0.000 2.506 725 F HA -0.056 4.470 4.527 -0.001 0.000 0.351 725 F C 1.760 177.482 175.800 -0.131 0.000 1.136 725 F CA 0.147 58.039 58.000 -0.181 0.000 1.298 725 F CB 0.353 39.197 39.000 -0.260 0.000 1.145 725 F HN 0.269 nan 8.300 nan 0.000 0.593 726 S N 1.312 117.053 115.700 0.069 0.000 2.617 726 S HA 0.117 4.588 4.470 0.001 0.000 0.255 726 S C 0.016 174.630 174.600 0.024 0.000 1.318 726 S CA -0.966 57.246 58.200 0.020 0.000 0.978 726 S CB 0.316 63.501 63.200 -0.026 0.000 0.961 726 S HN 0.662 nan 8.310 nan 0.000 0.582 727 E N -0.019 120.192 120.200 0.018 0.000 2.398 727 E HA 0.233 4.583 4.350 0.001 0.000 0.263 727 E C -0.021 176.566 176.600 -0.022 0.000 1.046 727 E CA -0.262 56.149 56.400 0.019 0.000 0.908 727 E CB 0.971 30.698 29.700 0.044 0.000 0.963 727 E HN 0.587 nan 8.360 nan 0.000 0.431 728 V N 3.288 123.165 119.914 -0.061 0.000 2.583 728 V HA 0.254 4.375 4.120 0.001 0.000 0.287 728 V C -0.160 175.784 176.094 -0.251 0.000 1.051 728 V CA -0.580 61.607 62.300 -0.188 0.000 1.010 728 V CB 0.989 32.644 31.823 -0.279 0.000 0.988 728 V HN 0.489 nan 8.190 nan 0.000 0.478 729 L N 6.532 127.637 121.223 -0.197 0.000 2.264 729 L HA 0.532 4.873 4.340 0.001 0.000 0.289 729 L C -1.168 175.602 176.870 -0.166 0.000 1.044 729 L CA -0.488 54.316 54.840 -0.061 0.000 0.807 729 L CB 1.074 43.170 42.059 0.062 0.000 1.192 729 L HN 0.832 nan 8.230 nan 0.000 0.425 730 Y N 3.732 124.107 120.300 0.124 0.000 2.334 730 Y HA 0.444 4.994 4.550 -0.000 0.000 0.328 730 Y C 0.202 176.143 175.900 0.068 0.000 1.130 730 Y CA -0.485 57.664 58.100 0.083 0.000 1.163 730 Y CB 1.896 40.400 38.460 0.074 0.000 1.207 730 Y HN 0.255 nan 8.280 nan 0.000 0.471 731 V N 2.166 122.124 119.914 0.074 0.000 2.483 731 V HA 0.426 4.547 4.120 0.001 0.000 0.297 731 V C -0.432 175.599 176.094 -0.104 0.000 1.027 731 V CA -0.885 61.276 62.300 -0.232 0.000 0.855 731 V CB 1.729 33.195 31.823 -0.595 0.000 0.995 731 V HN 0.833 nan 8.190 nan 0.000 0.424 732 T N 4.048 118.590 114.554 -0.019 0.000 2.864 732 T HA 0.588 4.938 4.350 0.001 0.000 0.310 732 T C -0.594 174.157 174.700 0.085 0.000 1.040 732 T CA -0.675 61.461 62.100 0.060 0.000 0.977 732 T CB 0.674 69.620 68.868 0.130 0.000 0.976 732 T HN 0.190 nan 8.240 nan 0.000 0.459 733 L N 4.726 125.956 121.223 0.012 0.000 2.439 733 L HA 0.419 4.760 4.340 0.001 0.000 0.269 733 L C -1.282 175.666 176.870 0.130 0.000 1.179 733 L CA -1.579 53.303 54.840 0.070 0.000 0.828 733 L CB -0.672 41.400 42.059 0.021 0.000 1.106 733 L HN 0.574 nan 8.230 nan 0.000 0.467 734 P HA 0.000 nan 4.420 nan 0.000 0.216 734 P CA 0.000 63.173 63.100 0.121 0.000 0.800 734 P CB 0.000 31.770 31.700 0.116 0.000 0.726