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 3lmi_1_D DATA FIRST_RESID 552 DATA SEQUENCE ISSETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLG TTTKLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKKEX DATA SEQUENCE XXXXSRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE SSNGQPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTAPQIHT PDGKGFGLGN LGKAGINKFI TTHKCNAVCA DATA SEQUENCE LLDLDVKL 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 552 I HA 0.000 nan 4.170 nan 0.000 0.288 552 I C 0.000 176.118 176.117 0.001 0.000 1.063 552 I CA 0.000 61.300 61.300 0.001 0.000 1.566 552 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 553 S N 1.191 116.894 115.700 0.005 0.000 2.669 553 S HA 0.273 4.743 4.470 -0.000 0.000 0.304 553 S C -0.155 174.450 174.600 0.008 0.000 1.021 553 S CA -0.279 57.925 58.200 0.006 0.000 0.854 553 S CB 1.586 64.791 63.200 0.007 0.000 1.048 553 S HN 0.607 nan 8.310 nan 0.000 0.452 554 S N 2.106 117.809 115.700 0.006 0.000 2.528 554 S HA 0.111 4.581 4.470 -0.000 0.000 0.219 554 S C 0.435 175.039 174.600 0.007 0.000 0.985 554 S CA 0.179 58.383 58.200 0.006 0.000 0.914 554 S CB -0.148 63.054 63.200 0.004 0.000 0.776 554 S HN 0.756 nan 8.310 nan 0.000 0.526 555 E N 1.894 122.098 120.200 0.007 0.000 2.442 555 E HA 0.103 4.453 4.350 -0.000 0.000 0.260 555 E C -0.103 176.502 176.600 0.008 0.000 1.148 555 E CA 0.260 56.664 56.400 0.007 0.000 0.976 555 E CB 0.182 29.886 29.700 0.007 0.000 0.967 555 E HN 0.013 nan 8.360 nan 0.000 0.454 556 T N 0.834 115.393 114.554 0.007 0.000 2.897 556 T HA 0.556 4.905 4.350 -0.000 0.000 0.294 556 T C 0.238 174.942 174.700 0.008 0.000 1.004 556 T CA -0.032 62.072 62.100 0.007 0.000 1.106 556 T CB 1.112 69.984 68.868 0.006 0.000 0.949 556 T HN 0.643 nan 8.240 nan 0.000 0.520 557 G N 1.468 110.273 108.800 0.008 0.000 2.320 557 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 557 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 557 G C -1.860 173.044 174.900 0.007 0.000 1.306 557 G CA -0.941 44.164 45.100 0.007 0.000 0.836 557 G HN 0.769 nan 8.290 nan 0.000 0.517 558 E N -0.775 119.427 120.200 0.003 0.000 2.235 558 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 558 E C -0.448 176.149 176.600 -0.004 0.000 0.940 558 E CA -1.086 55.312 56.400 -0.002 0.000 0.819 558 E CB 1.711 31.403 29.700 -0.014 0.000 1.206 558 E HN 0.287 nan 8.360 nan 0.000 0.409 559 M N 1.061 120.653 119.600 -0.014 0.000 2.342 559 M HA 0.514 4.994 4.480 -0.000 0.000 0.332 559 M C 0.215 176.462 176.300 -0.089 0.000 1.166 559 M CA -0.337 54.939 55.300 -0.040 0.000 1.086 559 M CB 1.145 33.730 32.600 -0.025 0.000 1.541 559 M HN 0.838 nan 8.290 nan 0.000 0.462 560 G N 1.800 110.526 108.800 -0.124 0.000 2.696 560 G HA2 0.653 4.612 3.960 -0.000 0.000 0.295 560 G HA3 0.653 4.612 3.960 -0.000 0.000 0.295 560 G C -1.277 173.505 174.900 -0.198 0.000 1.398 560 G CA -0.570 44.449 45.100 -0.135 0.000 0.920 560 G HN 0.498 nan 8.290 nan 0.000 0.492 561 I N 1.432 121.894 120.570 -0.180 0.000 2.342 561 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 561 I C -0.357 175.695 176.117 -0.110 0.000 1.010 561 I CA -0.723 60.459 61.300 -0.196 0.000 1.308 561 I CB 1.082 38.999 38.000 -0.138 0.000 1.400 561 I HN 0.295 nan 8.210 nan 0.000 0.488 562 L N 7.819 128.928 121.223 -0.189 0.000 2.313 562 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 562 L C -1.677 175.178 176.870 -0.025 0.000 1.013 562 L CA -0.170 54.641 54.840 -0.048 0.000 0.816 562 L CB 1.341 43.336 42.059 -0.107 0.000 1.236 562 L HN 0.422 nan 8.230 nan 0.000 0.419 563 W N 4.382 125.832 121.300 0.251 0.000 2.471 563 W HA 0.555 5.215 4.660 -0.000 0.000 0.318 563 W C -0.365 176.546 176.519 0.653 0.000 1.034 563 W CA -0.421 57.186 57.345 0.437 0.000 1.224 563 W CB 1.378 31.075 29.460 0.395 0.000 1.335 563 W HN 0.510 nan 8.180 nan 0.000 0.452 564 E N 3.336 124.042 120.200 0.843 0.000 2.187 564 E HA 0.414 4.764 4.350 -0.000 0.000 0.268 564 E C -1.627 175.241 176.600 0.447 0.000 0.896 564 E CA -0.905 55.879 56.400 0.639 0.000 0.766 564 E CB 1.288 31.317 29.700 0.549 0.000 1.142 564 E HN 0.307 nan 8.360 nan 0.000 0.408 565 F N 3.617 123.514 119.950 -0.090 0.000 2.404 565 F HA 0.356 4.882 4.527 -0.001 0.000 0.339 565 F C -0.655 174.971 175.800 -0.291 0.000 1.105 565 F CA -0.770 56.896 58.000 -0.556 0.000 1.087 565 F CB 1.404 39.706 39.000 -1.164 0.000 1.143 565 F HN 0.365 nan 8.300 nan 0.000 0.491 566 D N 7.759 127.535 120.400 -1.039 0.000 2.454 566 D HA 0.359 4.999 4.640 -0.000 0.000 0.247 566 D C -2.166 173.545 176.300 -0.982 0.000 1.129 566 D CA -2.428 51.129 54.000 -0.737 0.000 0.877 566 D CB 2.031 42.611 40.800 -0.366 0.000 1.082 566 D HN 0.188 nan 8.370 nan 0.000 0.537 567 P HA -0.041 nan 4.420 nan 0.000 0.218 567 P C 1.688 178.837 177.300 -0.252 0.000 1.148 567 P CA 0.501 63.356 63.100 -0.409 0.000 0.822 567 P CB 0.537 32.184 31.700 -0.087 0.000 0.784 568 I N -0.326 120.115 120.570 -0.214 0.000 2.546 568 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 568 I C 1.715 177.757 176.117 -0.126 0.000 1.163 568 I CA 1.143 62.363 61.300 -0.133 0.000 1.457 568 I CB -0.053 37.888 38.000 -0.099 0.000 1.092 568 I HN -0.139 nan 8.210 nan 0.000 0.434 569 I N -2.620 117.847 120.570 -0.172 0.000 3.956 569 I HA 0.224 4.394 4.170 -0.000 0.000 0.333 569 I C 0.731 176.768 176.117 -0.135 0.000 1.302 569 I CA -0.023 61.201 61.300 -0.127 0.000 1.122 569 I CB -0.282 37.656 38.000 -0.103 0.000 1.013 569 I HN 0.158 nan 8.210 nan 0.000 0.405 570 N N 2.706 121.274 118.700 -0.220 0.000 2.727 570 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 570 N C -0.898 174.579 175.510 -0.055 0.000 1.048 570 N CA 1.005 53.981 53.050 -0.123 0.000 0.714 570 N CB -0.620 37.892 38.487 0.041 0.000 0.959 570 N HN 0.634 nan 8.380 nan 0.000 0.544 571 K N -0.608 119.646 120.400 -0.244 0.000 2.482 571 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 571 K C -0.640 175.927 176.600 -0.055 0.000 0.969 571 K CA -0.629 55.650 56.287 -0.014 0.000 0.842 571 K CB 1.022 33.541 32.500 0.033 0.000 1.359 571 K HN 0.035 nan 8.250 nan 0.000 0.441 572 W N 1.822 123.293 121.300 0.286 0.000 2.376 572 W HA 0.356 5.015 4.660 -0.001 0.000 0.322 572 W C 0.012 176.704 176.519 0.288 0.000 1.160 572 W CA -0.615 56.979 57.345 0.415 0.000 1.218 572 W CB 0.643 30.448 29.460 0.574 0.000 1.205 572 W HN 0.143 nan 8.180 nan 0.000 0.559 573 I N 3.223 124.091 120.570 0.497 0.000 2.404 573 I HA 0.338 4.507 4.170 -0.000 0.000 0.293 573 I C -0.098 176.148 176.117 0.215 0.000 0.992 573 I CA -1.361 60.104 61.300 0.275 0.000 1.149 573 I CB 1.419 39.530 38.000 0.185 0.000 1.315 573 I HN 0.424 nan 8.210 nan 0.000 0.446 574 R N 6.608 127.098 120.500 -0.016 0.000 2.310 574 R HA 0.758 5.097 4.340 -0.000 0.000 0.324 574 R C -1.393 174.764 176.300 -0.238 0.000 0.955 574 R CA -0.347 55.535 56.100 -0.363 0.000 0.830 574 R CB 1.050 30.983 30.300 -0.612 0.000 1.154 574 R HN 0.600 nan 8.270 nan 0.000 0.458 575 L N 1.472 122.550 121.223 -0.241 0.000 2.183 575 L HA 0.618 4.958 4.340 -0.000 0.000 0.253 575 L C -0.350 176.424 176.870 -0.159 0.000 1.048 575 L CA -0.911 53.845 54.840 -0.140 0.000 0.890 575 L CB 2.318 44.323 42.059 -0.090 0.000 1.476 575 L HN 0.741 nan 8.230 nan 0.000 0.455 576 S N 0.090 115.732 115.700 -0.096 0.000 2.667 576 S HA 0.932 5.402 4.470 -0.000 0.000 0.292 576 S C -0.760 173.788 174.600 -0.088 0.000 1.126 576 S CA -0.721 57.423 58.200 -0.094 0.000 0.881 576 S CB 2.243 65.439 63.200 -0.006 0.000 1.132 576 S HN 0.676 nan 8.310 nan 0.000 0.492 577 M N -0.149 119.398 119.600 -0.087 0.000 2.682 577 M HA 0.634 5.113 4.480 -0.000 0.000 0.272 577 M C -1.956 174.321 176.300 -0.039 0.000 1.232 577 M CA -0.748 54.505 55.300 -0.077 0.000 0.849 577 M CB 1.986 34.506 32.600 -0.133 0.000 1.695 577 M HN 0.713 nan 8.290 nan 0.000 0.481 578 K N 2.208 122.599 120.400 -0.016 0.000 2.270 578 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 578 K C -1.899 174.726 176.600 0.041 0.000 0.936 578 K CA -0.726 55.567 56.287 0.010 0.000 0.809 578 K CB 1.673 34.182 32.500 0.015 0.000 1.131 578 K HN 0.723 nan 8.250 nan 0.000 0.427 579 L N 0.140 121.395 121.223 0.054 0.000 2.415 579 L HA 0.640 4.979 4.340 -0.000 0.000 0.256 579 L C -1.453 175.441 176.870 0.040 0.000 1.010 579 L CA -0.772 54.127 54.840 0.097 0.000 0.826 579 L CB 1.756 43.928 42.059 0.188 0.000 1.405 579 L HN 0.507 nan 8.230 nan 0.000 0.410 580 K N 1.254 121.666 120.400 0.020 0.000 2.463 580 K HA 0.736 5.056 4.320 -0.000 0.000 0.255 580 K C -1.845 174.727 176.600 -0.046 0.000 0.942 580 K CA -0.725 55.556 56.287 -0.011 0.000 0.814 580 K CB 2.372 34.870 32.500 -0.003 0.000 1.122 580 K HN 0.718 nan 8.250 nan 0.000 0.425 581 V N 4.235 124.120 119.914 -0.047 0.000 2.513 581 V HA 0.298 4.417 4.120 -0.000 0.000 0.299 581 V C -0.408 175.688 176.094 0.003 0.000 1.035 581 V CA -0.538 61.730 62.300 -0.054 0.000 0.889 581 V CB 1.550 33.307 31.823 -0.111 0.000 0.988 581 V HN 0.840 nan 8.190 nan 0.000 0.440 582 E N 4.484 124.729 120.200 0.076 0.000 2.415 582 E HA 0.092 4.442 4.350 -0.000 0.000 0.262 582 E C 0.452 177.158 176.600 0.176 0.000 1.038 582 E CA -0.080 56.398 56.400 0.130 0.000 0.921 582 E CB 0.998 30.812 29.700 0.190 0.000 0.950 582 E HN 0.572 nan 8.360 nan 0.000 0.438 583 R N 1.181 121.764 120.500 0.138 0.000 2.153 583 R HA 0.011 4.351 4.340 -0.000 0.000 0.218 583 R C 0.321 176.768 176.300 0.244 0.000 1.072 583 R CA 0.865 57.047 56.100 0.137 0.000 0.990 583 R CB 0.227 30.573 30.300 0.075 0.000 0.889 583 R HN 0.266 nan 8.270 nan 0.000 0.452 584 K N 1.097 121.627 120.400 0.217 0.000 2.207 584 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 584 K C -2.488 174.098 176.600 -0.023 0.000 0.941 584 K CA -2.236 54.132 56.287 0.135 0.000 0.825 584 K CB 1.776 34.312 32.500 0.061 0.000 1.119 584 K HN -0.149 nan 8.250 nan 0.000 0.430 585 P HA 0.030 nan 4.420 nan 0.000 0.272 585 P C -0.256 176.842 177.300 -0.336 0.000 1.230 585 P CA -0.118 62.490 63.100 -0.819 0.000 0.788 585 P CB 0.328 31.457 31.700 -0.952 0.000 0.949 586 F N -1.130 118.579 119.950 -0.401 0.000 2.727 586 F HA 0.701 5.228 4.527 0.000 0.000 0.302 586 F C 0.238 175.894 175.800 -0.239 0.000 1.107 586 F CA -0.373 57.466 58.000 -0.268 0.000 1.277 586 F CB 0.064 38.870 39.000 -0.323 0.000 1.079 586 F HN 0.399 nan 8.300 nan 0.000 0.594 587 A N 0.790 123.044 122.820 -0.943 0.000 2.593 587 A HA 0.787 5.106 4.320 -0.000 0.000 0.290 587 A C -1.308 175.941 177.584 -0.559 0.000 1.126 587 A CA -0.397 51.243 52.037 -0.662 0.000 0.695 587 A CB 1.481 20.021 19.000 -0.765 0.000 1.290 587 A HN 0.470 nan 8.150 nan 0.000 0.414 588 E N -0.404 119.572 120.200 -0.373 0.000 2.388 588 E HA 0.624 4.974 4.350 -0.000 0.000 0.280 588 E C -0.234 176.247 176.600 -0.198 0.000 1.019 588 E CA -0.596 55.637 56.400 -0.277 0.000 0.806 588 E CB 1.237 30.808 29.700 -0.214 0.000 1.246 588 E HN 1.266 nan 8.360 nan 0.000 0.443 589 G N -0.030 108.682 108.800 -0.147 0.000 3.222 589 G HA2 0.569 4.529 3.960 -0.000 0.000 0.263 589 G HA3 0.569 4.529 3.960 -0.000 0.000 0.263 589 G C 0.476 175.346 174.900 -0.049 0.000 1.312 589 G CA -0.342 44.704 45.100 -0.090 0.000 0.934 589 G HN 0.611 nan 8.290 nan 0.000 0.577 590 A N -1.012 121.796 122.820 -0.020 0.000 1.940 590 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 590 A C 2.215 179.811 177.584 0.020 0.000 1.176 590 A CA 1.764 53.801 52.037 -0.001 0.000 0.631 590 A CB -0.461 18.543 19.000 0.007 0.000 0.814 590 A HN 0.399 nan 8.150 nan 0.000 0.446 591 L N -2.646 118.600 121.223 0.040 0.000 2.388 591 L HA 0.239 4.579 4.340 -0.000 0.000 0.209 591 L C 1.232 178.169 176.870 0.111 0.000 1.061 591 L CA 0.193 55.106 54.840 0.120 0.000 0.834 591 L CB 0.089 42.269 42.059 0.202 0.000 1.029 591 L HN 0.143 nan 8.230 nan 0.000 0.473 592 R N -0.432 120.058 120.500 -0.017 0.000 2.867 592 R HA 0.491 4.831 4.340 -0.000 0.000 0.268 592 R C -0.944 175.287 176.300 -0.115 0.000 1.014 592 R CA -0.679 55.366 56.100 -0.092 0.000 0.946 592 R CB 2.193 32.358 30.300 -0.225 0.000 1.208 592 R HN -0.066 nan 8.270 nan 0.000 0.477 593 E N 0.277 120.417 120.200 -0.100 0.000 2.207 593 E HA 0.571 4.921 4.350 -0.000 0.000 0.270 593 E C -1.256 175.211 176.600 -0.222 0.000 0.927 593 E CA -0.792 55.489 56.400 -0.199 0.000 0.799 593 E CB 2.188 31.798 29.700 -0.150 0.000 1.172 593 E HN 0.545 nan 8.360 nan 0.000 0.404 594 A N 2.898 125.416 122.820 -0.504 0.000 2.343 594 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 594 A C -1.648 175.548 177.584 -0.646 0.000 1.104 594 A CA -0.463 51.282 52.037 -0.486 0.000 0.768 594 A CB 0.458 19.040 19.000 -0.697 0.000 1.213 594 A HN 0.588 nan 8.150 nan 0.000 0.456 595 Y N 1.419 121.648 120.300 -0.117 0.000 2.409 595 Y HA 0.380 4.930 4.550 -0.001 0.000 0.343 595 Y C 0.460 176.458 175.900 0.163 0.000 0.973 595 Y CA -0.710 57.422 58.100 0.053 0.000 1.064 595 Y CB 1.483 39.943 38.460 0.000 0.000 1.207 595 Y HN 0.648 nan 8.280 nan 0.000 0.452 596 H N 2.039 121.334 119.070 0.374 0.000 2.848 596 H HA 0.280 4.836 4.556 0.000 0.000 0.341 596 H C -0.423 174.857 175.328 -0.080 0.000 1.060 596 H CA 0.329 56.394 56.048 0.028 0.000 1.444 596 H CB 0.943 30.638 29.762 -0.111 0.000 1.446 596 H HN 0.643 nan 8.280 nan 0.000 0.583 597 T N 2.260 116.711 114.554 -0.172 0.000 2.900 597 T HA 0.362 4.712 4.350 -0.000 0.000 0.303 597 T C -0.588 173.828 174.700 -0.473 0.000 1.142 597 T CA -0.686 61.145 62.100 -0.449 0.000 1.007 597 T CB 2.382 70.680 68.868 -0.950 0.000 1.156 597 T HN 0.365 nan 8.240 nan 0.000 0.490 598 V N 1.430 121.200 119.914 -0.239 0.000 2.656 598 V HA 0.797 4.917 4.120 -0.000 0.000 0.307 598 V C -0.158 176.061 176.094 0.208 0.000 1.051 598 V CA -0.520 61.780 62.300 -0.000 0.000 0.893 598 V CB 2.045 33.873 31.823 0.009 0.000 0.999 598 V HN 0.983 nan 8.190 nan 0.000 0.426 599 S N 5.190 121.120 115.700 0.384 0.000 2.565 599 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 599 S C -0.046 174.620 174.600 0.110 0.000 1.309 599 S CA -0.371 57.995 58.200 0.278 0.000 1.043 599 S CB 1.070 64.343 63.200 0.122 0.000 0.939 599 S HN 0.686 nan 8.310 nan 0.000 0.504 600 L N 4.232 125.495 121.223 0.068 0.000 2.965 600 L HA 0.536 4.876 4.340 -0.000 0.000 0.254 600 L C 0.903 177.778 176.870 0.009 0.000 1.220 600 L CA 0.778 55.638 54.840 0.033 0.000 1.023 600 L CB -0.096 41.981 42.059 0.029 0.000 1.355 600 L HN 1.055 nan 8.230 nan 0.000 0.545 601 G N -1.157 107.637 108.800 -0.010 0.000 2.525 601 G HA2 0.114 4.074 3.960 -0.000 0.000 0.685 601 G HA3 0.114 4.074 3.960 -0.000 0.000 0.685 601 G C -1.493 173.369 174.900 -0.063 0.000 1.285 601 G CA -0.837 44.242 45.100 -0.035 0.000 0.849 601 G HN -0.160 nan 8.290 nan 0.000 0.653 602 V N 1.109 120.975 119.914 -0.079 0.000 2.555 602 V HA 0.971 5.090 4.120 -0.000 0.000 0.302 602 V C 1.016 177.074 176.094 -0.060 0.000 1.038 602 V CA 0.588 62.829 62.300 -0.098 0.000 0.887 602 V CB 1.470 33.208 31.823 -0.142 0.000 0.991 602 V HN 1.917 nan 8.190 nan 0.000 0.434 603 G N 1.844 110.614 108.800 -0.049 0.000 2.975 603 G HA2 0.673 4.633 3.960 -0.000 0.000 0.291 603 G HA3 0.673 4.633 3.960 -0.000 0.000 0.291 603 G C -0.301 174.584 174.900 -0.025 0.000 1.334 603 G CA 0.085 45.169 45.100 -0.026 0.000 0.843 603 G HN 0.784 nan 8.290 nan 0.000 0.548 604 T N -1.975 112.572 114.554 -0.011 0.000 2.816 604 T HA 0.350 4.700 4.350 -0.000 0.000 0.282 604 T C 0.584 175.291 174.700 0.011 0.000 0.993 604 T CA 0.501 62.594 62.100 -0.011 0.000 0.994 604 T CB 1.479 70.341 68.868 -0.010 0.000 1.025 604 T HN 0.528 nan 8.240 nan 0.000 0.529 605 D N -0.785 119.614 120.400 -0.001 0.000 2.370 605 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 605 D C 1.147 177.484 176.300 0.061 0.000 1.143 605 D CA -0.106 53.921 54.000 0.045 0.000 0.834 605 D CB -0.290 40.480 40.800 -0.050 0.000 0.944 605 D HN 0.799 nan 8.370 nan 0.000 0.504 606 E N 0.769 120.978 120.200 0.014 0.000 2.086 606 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 606 E C 1.063 177.615 176.600 -0.080 0.000 1.012 606 E CA 1.423 57.806 56.400 -0.027 0.000 0.812 606 E CB -0.083 29.596 29.700 -0.036 0.000 0.743 606 E HN 0.456 nan 8.360 nan 0.000 0.453 607 N N -1.409 117.184 118.700 -0.178 0.000 2.461 607 N HA -0.034 4.705 4.740 -0.000 0.000 0.188 607 N C -0.675 174.471 175.510 -0.606 0.000 1.134 607 N CA 0.050 52.845 53.050 -0.424 0.000 0.878 607 N CB 0.370 38.496 38.487 -0.601 0.000 0.972 607 N HN 0.119 nan 8.380 nan 0.000 0.456 608 Y N 0.629 120.916 120.300 -0.022 0.000 2.805 608 Y HA 0.353 4.903 4.550 -0.002 0.000 0.339 608 Y C -2.347 173.547 175.900 -0.009 0.000 1.012 608 Y CA -2.569 55.523 58.100 -0.013 0.000 1.262 608 Y CB 0.615 39.064 38.460 -0.018 0.000 1.100 608 Y HN -0.101 nan 8.280 nan 0.000 0.559 609 P HA -0.046 nan 4.420 nan 0.000 0.264 609 P C 0.641 177.988 177.300 0.078 0.000 1.193 609 P CA -0.091 63.042 63.100 0.055 0.000 0.763 609 P CB 1.174 32.893 31.700 0.031 0.000 0.810 610 L N 4.215 125.478 121.223 0.066 0.000 1.993 610 L HA 0.144 4.484 4.340 -0.000 0.000 0.206 610 L C 1.242 178.154 176.870 0.070 0.000 1.074 610 L CA 2.364 57.253 54.840 0.082 0.000 0.746 610 L CB -1.543 40.563 42.059 0.077 0.000 0.896 610 L HN 0.714 nan 8.230 nan 0.000 0.435 611 G N -1.609 107.222 108.800 0.051 0.000 3.487 611 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.714 611 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.714 611 G C 0.368 175.293 174.900 0.041 0.000 1.616 611 G CA 0.421 45.544 45.100 0.040 0.000 1.223 611 G HN 0.516 nan 8.290 nan 0.000 0.570 612 T N -0.794 113.778 114.554 0.029 0.000 3.507 612 T HA 0.161 4.511 4.350 -0.000 0.000 0.280 612 T C 1.307 176.017 174.700 0.017 0.000 0.976 612 T CA 0.916 63.029 62.100 0.023 0.000 1.096 612 T CB 0.441 69.321 68.868 0.020 0.000 1.168 612 T HN 0.761 nan 8.240 nan 0.000 0.463 613 T N 3.217 117.780 114.554 0.014 0.000 3.278 613 T HA 0.341 4.691 4.350 -0.000 0.000 0.246 613 T C -0.240 174.464 174.700 0.006 0.000 1.281 613 T CA -0.019 62.087 62.100 0.010 0.000 1.281 613 T CB -0.279 68.595 68.868 0.009 0.000 1.064 613 T HN 0.303 nan 8.240 nan 0.000 0.628 614 T N 2.725 117.281 114.554 0.004 0.000 3.287 614 T HA -0.193 4.157 4.350 -0.000 0.000 0.428 614 T C 1.069 175.765 174.700 -0.006 0.000 0.770 614 T CA 1.715 63.813 62.100 -0.004 0.000 2.165 614 T CB -0.751 68.116 68.868 -0.003 0.000 1.677 614 T HN 0.816 nan 8.240 nan 0.000 0.633 615 K N 0.141 120.537 120.400 -0.007 0.000 2.509 615 K HA 0.402 4.722 4.320 -0.000 0.000 0.205 615 K C 0.753 177.346 176.600 -0.011 0.000 1.336 615 K CA -0.475 55.809 56.287 -0.005 0.000 0.912 615 K CB 0.553 33.055 32.500 0.003 0.000 1.568 615 K HN 0.377 nan 8.250 nan 0.000 0.475 616 L N 1.468 122.679 121.223 -0.020 0.000 2.416 616 L HA 0.422 4.762 4.340 -0.000 0.000 0.262 616 L C -0.396 176.416 176.870 -0.096 0.000 1.093 616 L CA -1.202 53.618 54.840 -0.033 0.000 0.801 616 L CB 0.859 42.906 42.059 -0.021 0.000 1.191 616 L HN 0.051 nan 8.230 nan 0.000 0.459 617 F N 2.431 122.202 119.950 -0.299 0.000 2.396 617 F HA 0.374 4.901 4.527 -0.001 0.000 0.343 617 F C -1.988 173.279 175.800 -0.889 0.000 1.104 617 F CA -1.809 55.892 58.000 -0.499 0.000 1.161 617 F CB 1.091 39.789 39.000 -0.503 0.000 1.146 617 F HN 0.180 nan 8.300 nan 0.000 0.522 618 P HA 0.213 nan 4.420 nan 0.000 0.275 618 P C -2.618 174.241 177.300 -0.735 0.000 1.228 618 P CA -1.196 60.866 63.100 -1.729 0.000 0.786 618 P CB 0.145 30.986 31.700 -1.431 0.000 0.927 619 P HA 0.046 nan 4.420 nan 0.000 0.269 619 P C 0.958 178.179 177.300 -0.131 0.000 1.215 619 P CA -0.210 62.752 63.100 -0.230 0.000 0.780 619 P CB 0.652 32.262 31.700 -0.150 0.000 0.898 620 I N 1.685 122.223 120.570 -0.053 0.000 2.315 620 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 620 I C 1.602 177.729 176.117 0.016 0.000 1.125 620 I CA 1.885 63.186 61.300 0.002 0.000 1.392 620 I CB -0.588 37.419 38.000 0.012 0.000 1.065 620 I HN 0.289 nan 8.210 nan 0.000 0.424 621 E N -0.501 119.699 120.200 -0.000 0.000 2.338 621 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 621 E C 1.563 178.190 176.600 0.045 0.000 1.007 621 E CA 0.814 57.226 56.400 0.019 0.000 0.849 621 E CB -0.253 29.453 29.700 0.010 0.000 0.774 621 E HN 0.393 nan 8.360 nan 0.000 0.506 622 M N 0.239 119.867 119.600 0.046 0.000 2.475 622 M HA 0.255 4.735 4.480 -0.000 0.000 0.261 622 M C -0.288 176.156 176.300 0.240 0.000 1.177 622 M CA 0.207 55.587 55.300 0.132 0.000 0.979 622 M CB 0.084 32.749 32.600 0.109 0.000 1.482 622 M HN -0.025 nan 8.290 nan 0.000 0.484 623 I N -0.217 120.463 120.570 0.182 0.000 2.406 623 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 623 I C 0.468 176.680 176.117 0.157 0.000 0.999 623 I CA -0.669 60.774 61.300 0.238 0.000 1.124 623 I CB 2.022 40.162 38.000 0.232 0.000 1.289 623 I HN -0.069 nan 8.210 nan 0.000 0.441 624 S N 7.654 123.448 115.700 0.157 0.000 2.516 624 S HA 0.223 4.692 4.470 -0.000 0.000 0.282 624 S C -0.996 173.647 174.600 0.071 0.000 1.286 624 S CA -1.035 57.219 58.200 0.091 0.000 1.066 624 S CB 0.697 63.941 63.200 0.073 0.000 0.884 624 S HN 0.496 nan 8.310 nan 0.000 0.491 625 P HA 0.110 nan 4.420 nan 0.000 0.223 625 P C -0.039 177.276 177.300 0.025 0.000 1.151 625 P CA 0.672 63.793 63.100 0.035 0.000 0.787 625 P CB 0.077 31.793 31.700 0.027 0.000 0.788 626 I N 0.250 120.835 120.570 0.025 0.000 2.474 626 I HA 0.140 4.309 4.170 -0.000 0.000 0.294 626 I C 0.873 177.003 176.117 0.021 0.000 1.005 626 I CA -0.395 60.916 61.300 0.017 0.000 1.113 626 I CB 1.949 39.957 38.000 0.012 0.000 1.289 626 I HN -0.090 nan 8.210 nan 0.000 0.436 627 S N 3.441 119.151 115.700 0.016 0.000 2.937 627 S HA 0.111 4.581 4.470 -0.000 0.000 0.252 627 S C 1.105 175.715 174.600 0.016 0.000 1.022 627 S CA -0.475 57.737 58.200 0.021 0.000 1.079 627 S CB 0.127 63.336 63.200 0.015 0.000 1.035 627 S HN 0.707 nan 8.310 nan 0.000 0.594 628 K N 1.512 121.918 120.400 0.011 0.000 2.211 628 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 628 K C -0.566 176.041 176.600 0.011 0.000 1.050 628 K CA 0.900 57.191 56.287 0.007 0.000 0.945 628 K CB -0.052 32.450 32.500 0.004 0.000 0.732 628 K HN 0.405 nan 8.250 nan 0.000 0.451 629 N N 1.253 119.962 118.700 0.015 0.000 2.408 629 N HA 0.184 4.924 4.740 -0.000 0.000 0.280 629 N C -1.687 173.843 175.510 0.034 0.000 1.002 629 N CA -0.728 52.333 53.050 0.019 0.000 0.907 629 N CB 1.532 40.026 38.487 0.012 0.000 1.161 629 N HN 0.287 nan 8.380 nan 0.000 0.488 630 N N -0.923 117.807 118.700 0.049 0.000 2.935 630 N HA 0.200 4.940 4.740 -0.000 0.000 0.248 630 N C -0.250 175.329 175.510 0.114 0.000 1.276 630 N CA -0.671 52.433 53.050 0.090 0.000 0.906 630 N CB 1.138 39.688 38.487 0.105 0.000 1.564 630 N HN 0.075 nan 8.380 nan 0.000 0.500 631 E N 0.489 120.803 120.200 0.189 0.000 2.152 631 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 631 E C 1.734 178.485 176.600 0.251 0.000 0.983 631 E CA 1.357 57.897 56.400 0.234 0.000 0.818 631 E CB -0.401 29.476 29.700 0.295 0.000 0.758 631 E HN 0.710 nan 8.360 nan 0.000 0.467 632 A N 1.311 124.283 122.820 0.254 0.000 1.917 632 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 632 A C 2.246 179.749 177.584 -0.135 0.000 1.182 632 A CA 1.766 53.738 52.037 -0.107 0.000 0.633 632 A CB -0.604 18.224 19.000 -0.287 0.000 0.819 632 A HN 0.191 nan 8.150 nan 0.000 0.448 633 M N -0.343 119.227 119.600 -0.049 0.000 2.446 633 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 633 M C 2.053 178.329 176.300 -0.040 0.000 1.066 633 M CA 1.786 57.054 55.300 -0.054 0.000 1.087 633 M CB -0.219 32.365 32.600 -0.026 0.000 1.406 633 M HN 0.794 nan 8.290 nan 0.000 0.459 634 T N -3.975 110.571 114.554 -0.013 0.000 3.056 634 T HA 0.061 4.411 4.350 -0.000 0.000 0.241 634 T C 1.626 176.324 174.700 -0.004 0.000 1.006 634 T CA -0.076 62.023 62.100 -0.002 0.000 1.115 634 T CB -0.178 68.702 68.868 0.021 0.000 0.939 634 T HN 0.307 nan 8.240 nan 0.000 0.462 635 Q N 0.762 120.575 119.800 0.023 0.000 2.224 635 Q HA 0.205 4.545 4.340 -0.000 0.000 0.203 635 Q C 1.304 177.248 176.000 -0.094 0.000 0.970 635 Q CA 0.862 56.691 55.803 0.044 0.000 0.865 635 Q CB -0.157 28.717 28.738 0.225 0.000 0.922 635 Q HN 0.509 nan 8.270 nan 0.000 0.445 636 L N 1.251 122.329 121.223 -0.242 0.000 3.066 636 L HA 0.188 4.528 4.340 -0.000 0.000 0.265 636 L C 0.076 176.808 176.870 -0.230 0.000 1.232 636 L CA -0.482 54.125 54.840 -0.388 0.000 1.031 636 L CB 0.293 41.906 42.059 -0.742 0.000 1.379 636 L HN 0.021 nan 8.230 nan 0.000 0.563 637 K N 0.146 120.473 120.400 -0.122 0.000 2.336 637 K HA -0.036 4.284 4.320 -0.000 0.000 0.262 637 K C 0.411 176.986 176.600 -0.041 0.000 0.992 637 K CA -0.234 56.009 56.287 -0.073 0.000 0.927 637 K CB 0.438 32.915 32.500 -0.039 0.000 0.956 637 K HN 0.106 nan 8.250 nan 0.000 0.495 638 N N 0.998 119.682 118.700 -0.027 0.000 2.132 638 N HA -0.178 4.562 4.740 -0.000 0.000 0.280 638 N C 0.581 176.099 175.510 0.013 0.000 1.318 638 N CA 1.332 54.381 53.050 -0.001 0.000 0.822 638 N CB -0.131 38.354 38.487 -0.004 0.000 1.058 638 N HN 0.921 nan 8.380 nan 0.000 0.489 639 G N 1.969 110.789 108.800 0.033 0.000 2.232 639 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.226 639 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.226 639 G C 0.218 175.154 174.900 0.060 0.000 0.996 639 G CA 0.208 45.330 45.100 0.036 0.000 0.626 639 G HN 0.651 nan 8.290 nan 0.000 0.509 640 T N 3.404 118.007 114.554 0.083 0.000 2.928 640 T HA 0.430 4.779 4.350 -0.000 0.000 0.305 640 T C 0.214 175.048 174.700 0.223 0.000 1.035 640 T CA 0.299 62.476 62.100 0.128 0.000 1.145 640 T CB 1.006 69.934 68.868 0.099 0.000 0.963 640 T HN 0.186 nan 8.240 nan 0.000 0.545 641 K N 4.147 124.650 120.400 0.172 0.000 2.253 641 K HA 0.472 4.792 4.320 -0.000 0.000 0.277 641 K C -0.311 176.441 176.600 0.254 0.000 1.053 641 K CA -0.353 56.014 56.287 0.133 0.000 0.892 641 K CB 0.634 33.149 32.500 0.026 0.000 1.102 641 K HN 0.668 nan 8.250 nan 0.000 0.469 642 F N -1.199 118.803 119.950 0.088 0.000 2.824 642 F HA 0.715 5.241 4.527 -0.002 0.000 0.330 642 F C -0.960 174.954 175.800 0.189 0.000 1.175 642 F CA -1.414 56.666 58.000 0.133 0.000 0.974 642 F CB 0.928 39.996 39.000 0.113 0.000 1.430 642 F HN -0.022 nan 8.300 nan 0.000 0.507 643 V N 2.192 122.319 119.914 0.355 0.000 2.495 643 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 643 V C -0.880 175.382 176.094 0.280 0.000 1.031 643 V CA -0.719 61.737 62.300 0.260 0.000 0.871 643 V CB 1.659 33.680 31.823 0.329 0.000 0.988 643 V HN 0.806 nan 8.190 nan 0.000 0.432 644 L N 5.233 126.563 121.223 0.178 0.000 2.322 644 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 644 L C -0.507 176.479 176.870 0.193 0.000 1.014 644 L CA -0.343 54.606 54.840 0.181 0.000 0.815 644 L CB 1.367 43.470 42.059 0.073 0.000 1.247 644 L HN 0.594 nan 8.230 nan 0.000 0.421 645 K N 6.239 126.726 120.400 0.146 0.000 2.345 645 K HA 0.619 4.938 4.320 -0.000 0.000 0.255 645 K C -1.513 175.138 176.600 0.084 0.000 0.934 645 K CA -0.597 55.752 56.287 0.104 0.000 0.801 645 K CB 2.380 34.897 32.500 0.027 0.000 1.137 645 K HN 0.506 nan 8.250 nan 0.000 0.424 646 L N 2.707 123.991 121.223 0.102 0.000 2.362 646 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 646 L C -0.607 176.305 176.870 0.069 0.000 1.002 646 L CA -1.216 53.697 54.840 0.123 0.000 0.818 646 L CB 1.116 43.249 42.059 0.123 0.000 1.298 646 L HN 0.519 nan 8.230 nan 0.000 0.420 647 Y N 1.907 122.326 120.300 0.199 0.000 2.411 647 Y HA 0.100 4.650 4.550 -0.000 0.000 0.333 647 Y C 0.644 176.583 175.900 0.065 0.000 1.186 647 Y CA 0.136 58.284 58.100 0.080 0.000 1.381 647 Y CB 0.747 39.211 38.460 0.007 0.000 1.273 647 Y HN 0.429 nan 8.280 nan 0.000 0.546 648 K N 2.953 123.491 120.400 0.231 0.000 2.127 648 K HA 0.560 4.879 4.320 -0.000 0.000 0.240 648 K C -1.019 175.645 176.600 0.107 0.000 1.024 648 K CA -0.878 55.489 56.287 0.133 0.000 0.918 648 K CB 0.873 33.419 32.500 0.077 0.000 1.108 648 K HN 0.541 nan 8.250 nan 0.000 0.485 649 K N 1.718 122.154 120.400 0.060 0.000 2.479 649 K HA 0.051 4.370 4.320 -0.000 0.000 0.320 649 K C -1.605 175.008 176.600 0.022 0.000 1.255 649 K CA -0.258 56.045 56.287 0.027 0.000 1.151 649 K CB 1.013 33.520 32.500 0.013 0.000 1.421 649 K HN 0.467 nan 8.250 nan 0.000 0.448 657 R N 0.742 121.264 120.500 0.037 0.000 2.083 657 R HA -0.105 4.234 4.340 -0.000 0.000 0.237 657 R C 1.984 178.333 176.300 0.082 0.000 1.137 657 R CA 2.146 58.305 56.100 0.099 0.000 0.951 657 R CB -0.602 29.723 30.300 0.041 0.000 0.851 657 R HN 0.820 nan 8.270 nan 0.000 0.434 658 E N 0.163 120.277 120.200 -0.144 0.000 2.130 658 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 658 E C 1.991 178.497 176.600 -0.156 0.000 0.998 658 E CA 1.512 57.694 56.400 -0.363 0.000 0.806 658 E CB -0.122 29.313 29.700 -0.443 0.000 0.738 658 E HN 0.295 nan 8.360 nan 0.000 0.459 659 L N -0.153 121.014 121.223 -0.093 0.000 2.046 659 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 659 L C 2.010 178.859 176.870 -0.035 0.000 1.077 659 L CA 1.672 56.447 54.840 -0.109 0.000 0.747 659 L CB -0.538 41.389 42.059 -0.219 0.000 0.896 659 L HN 0.110 nan 8.230 nan 0.000 0.432 660 Y N -0.847 119.488 120.300 0.057 0.000 2.181 660 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 660 Y C 2.200 178.068 175.900 -0.053 0.000 1.146 660 Y CA 2.224 60.334 58.100 0.017 0.000 1.164 660 Y CB -0.642 37.772 38.460 -0.077 0.000 0.982 660 Y HN 0.167 nan 8.280 nan 0.000 0.515 661 F N -0.101 119.892 119.950 0.072 0.000 2.171 661 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 661 F C 2.275 178.169 175.800 0.157 0.000 1.090 661 F CA 1.470 59.500 58.000 0.049 0.000 1.293 661 F CB -0.488 38.406 39.000 -0.178 0.000 1.013 661 F HN 0.048 nan 8.300 nan 0.000 0.486 662 E N 0.112 120.419 120.200 0.178 0.000 2.077 662 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 662 E C 1.723 178.402 176.600 0.132 0.000 0.989 662 E CA 1.377 57.832 56.400 0.092 0.000 0.800 662 E CB -0.135 29.551 29.700 -0.023 0.000 0.746 662 E HN 0.297 nan 8.360 nan 0.000 0.452 663 D N -0.256 120.224 120.400 0.133 0.000 2.144 663 D HA -0.123 4.516 4.640 -0.000 0.000 0.199 663 D C 1.910 178.299 176.300 0.148 0.000 0.984 663 D CA 0.710 54.792 54.000 0.137 0.000 0.834 663 D CB -0.019 40.858 40.800 0.129 0.000 0.955 663 D HN 0.020 nan 8.370 nan 0.000 0.465 664 V N 0.472 120.501 119.914 0.192 0.000 2.407 664 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 664 V C 2.369 178.543 176.094 0.133 0.000 1.041 664 V CA 1.292 63.706 62.300 0.190 0.000 1.040 664 V CB -0.286 31.716 31.823 0.299 0.000 0.671 664 V HN 0.137 nan 8.190 nan 0.000 0.455 665 K N 0.133 120.605 120.400 0.119 0.000 2.097 665 K HA -0.234 4.085 4.320 -0.000 0.000 0.206 665 K C 2.237 178.873 176.600 0.061 0.000 1.049 665 K CA 2.090 58.312 56.287 -0.110 0.000 0.933 665 K CB -0.228 32.115 32.500 -0.263 0.000 0.717 665 K HN 0.444 nan 8.250 nan 0.000 0.442 666 M N 0.674 120.368 119.600 0.156 0.000 2.117 666 M HA -0.262 4.218 4.480 -0.000 0.000 0.262 666 M C 2.274 178.611 176.300 0.061 0.000 1.065 666 M CA 1.946 57.376 55.300 0.216 0.000 1.114 666 M CB -0.114 32.639 32.600 0.256 0.000 1.361 666 M HN 0.238 nan 8.290 nan 0.000 0.408 667 Q N 0.063 119.886 119.800 0.037 0.000 2.124 667 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 667 Q C 1.907 177.883 176.000 -0.040 0.000 0.977 667 Q CA 2.169 57.955 55.803 -0.027 0.000 0.850 667 Q CB -0.026 28.724 28.738 0.021 0.000 0.901 667 Q HN 0.526 nan 8.270 nan 0.000 0.429 668 M N -0.650 118.965 119.600 0.025 0.000 2.132 668 M HA -0.121 4.358 4.480 -0.000 0.000 0.263 668 M C 2.175 178.518 176.300 0.071 0.000 1.065 668 M CA 0.959 56.290 55.300 0.051 0.000 1.122 668 M CB -0.848 31.837 32.600 0.143 0.000 1.365 668 M HN 0.151 nan 8.290 nan 0.000 0.411 669 V N 0.033 120.015 119.914 0.112 0.000 2.392 669 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 669 V C 2.553 178.735 176.094 0.147 0.000 1.059 669 V CA 1.681 64.072 62.300 0.151 0.000 1.051 669 V CB -0.816 31.150 31.823 0.238 0.000 0.658 669 V HN 0.515 nan 8.190 nan 0.000 0.455 670 C N -0.868 118.413 119.300 -0.032 0.000 2.450 670 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 670 C C 2.834 177.735 174.990 -0.148 0.000 1.335 670 C CA 0.512 59.389 59.018 -0.235 0.000 1.749 670 C CB -1.156 26.030 27.740 -0.924 0.000 1.963 670 C HN 0.492 nan 8.230 nan 0.000 0.501 671 R N 1.020 121.487 120.500 -0.055 0.000 2.091 671 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 671 R C 1.728 178.126 176.300 0.163 0.000 1.136 671 R CA 1.769 57.950 56.100 0.136 0.000 0.959 671 R CB -0.303 30.051 30.300 0.089 0.000 0.856 671 R HN 0.493 nan 8.270 nan 0.000 0.437 672 D N -0.812 119.648 120.400 0.101 0.000 2.123 672 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 672 D C 1.533 177.883 176.300 0.083 0.000 0.992 672 D CA 1.064 55.085 54.000 0.035 0.000 0.833 672 D CB -0.260 40.499 40.800 -0.068 0.000 0.954 672 D HN 0.284 nan 8.370 nan 0.000 0.455 673 W N 1.234 122.651 121.300 0.194 0.000 2.374 673 W HA -0.009 4.651 4.660 -0.001 0.000 0.288 673 W C 2.480 179.318 176.519 0.531 0.000 1.218 673 W CA 1.187 58.737 57.345 0.342 0.000 1.245 673 W CB -0.442 29.205 29.460 0.313 0.000 1.126 673 W HN 0.015 nan 8.180 nan 0.000 0.545 674 G N 0.281 109.465 108.800 0.639 0.000 2.404 674 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.215 674 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.215 674 G C 1.446 176.564 174.900 0.363 0.000 1.174 674 G CA 1.258 46.638 45.100 0.466 0.000 0.780 674 G HN 0.139 nan 8.290 nan 0.000 0.537 675 N N 0.682 119.539 118.700 0.262 0.000 2.104 675 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 675 N C 1.974 177.595 175.510 0.184 0.000 1.024 675 N CA 1.235 54.390 53.050 0.175 0.000 0.853 675 N CB -0.331 38.219 38.487 0.105 0.000 1.008 675 N HN 0.433 nan 8.380 nan 0.000 0.424 676 K N 0.118 120.659 120.400 0.235 0.000 2.026 676 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 676 K C 2.044 178.819 176.600 0.292 0.000 1.048 676 K CA 0.863 57.303 56.287 0.255 0.000 0.929 676 K CB -0.276 32.377 32.500 0.255 0.000 0.713 676 K HN 0.054 nan 8.250 nan 0.000 0.439 677 F N 2.393 122.426 119.950 0.138 0.000 2.069 677 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 677 F C 1.748 177.470 175.800 -0.130 0.000 1.113 677 F CA 1.816 59.651 58.000 -0.275 0.000 1.214 677 F CB -0.314 38.672 39.000 -0.022 0.000 0.978 677 F HN 0.151 nan 8.300 nan 0.000 0.474 678 N N 0.444 119.234 118.700 0.149 0.000 2.289 678 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 678 N C 1.715 177.195 175.510 -0.051 0.000 1.016 678 N CA 1.231 54.301 53.050 0.034 0.000 0.872 678 N CB -0.539 38.010 38.487 0.103 0.000 0.973 678 N HN 0.546 nan 8.380 nan 0.000 0.433 679 Q N 0.399 120.188 119.800 -0.018 0.000 2.226 679 Q HA -0.031 4.309 4.340 -0.000 0.000 0.204 679 Q C 0.895 176.859 176.000 -0.059 0.000 0.975 679 Q CA 0.896 56.689 55.803 -0.017 0.000 0.866 679 Q CB 0.114 28.868 28.738 0.026 0.000 0.915 679 Q HN 0.226 nan 8.270 nan 0.000 0.440 680 K N 0.934 121.251 120.400 -0.138 0.000 2.551 680 K HA -0.005 4.315 4.320 -0.000 0.000 0.192 680 K C -0.220 176.278 176.600 -0.170 0.000 1.027 680 K CA 0.284 56.477 56.287 -0.156 0.000 1.059 680 K CB 0.000 32.352 32.500 -0.246 0.000 0.831 680 K HN 0.176 nan 8.250 nan 0.000 0.508 681 K N 1.454 121.763 120.400 -0.153 0.000 3.689 681 K HA -0.154 4.166 4.320 -0.000 0.000 0.276 681 K C -2.289 174.225 176.600 -0.142 0.000 0.932 681 K CA 0.129 56.346 56.287 -0.117 0.000 0.758 681 K CB -1.389 31.071 32.500 -0.066 0.000 1.500 681 K HN 0.282 nan 8.250 nan 0.000 0.448 682 P HA 0.108 nan 4.420 nan 0.000 0.276 682 P C -1.736 175.533 177.300 -0.051 0.000 1.261 682 P CA -1.294 61.704 63.100 -0.169 0.000 0.800 682 P CB 0.407 31.933 31.700 -0.291 0.000 1.066 683 P HA -0.048 nan 4.420 nan 0.000 0.218 683 P C 0.046 177.364 177.300 0.029 0.000 1.149 683 P CA 1.660 64.768 63.100 0.013 0.000 0.817 683 P CB 0.339 32.054 31.700 0.025 0.000 0.785 684 K N 0.246 120.684 120.400 0.064 0.000 2.463 684 K HA 0.261 4.581 4.320 -0.000 0.000 0.255 684 K C -0.050 176.623 176.600 0.122 0.000 0.942 684 K CA -0.814 55.516 56.287 0.071 0.000 0.814 684 K CB 1.874 34.417 32.500 0.072 0.000 1.122 684 K HN -0.180 nan 8.250 nan 0.000 0.425 685 K N 3.158 123.601 120.400 0.072 0.000 2.126 685 K HA 0.414 4.733 4.320 -0.000 0.000 0.257 685 K C 0.506 177.132 176.600 0.044 0.000 1.007 685 K CA -0.393 55.955 56.287 0.100 0.000 0.928 685 K CB 0.673 33.201 32.500 0.046 0.000 1.013 685 K HN 0.659 nan 8.250 nan 0.000 0.473 686 I N -2.974 117.624 120.570 0.047 0.000 2.957 686 I HA 0.546 4.715 4.170 -0.000 0.000 0.310 686 I C -0.638 175.389 176.117 -0.150 0.000 1.063 686 I CA -0.790 60.425 61.300 -0.142 0.000 1.033 686 I CB 2.434 40.312 38.000 -0.203 0.000 1.230 686 I HN 0.599 nan 8.210 nan 0.000 0.447 687 E N 2.631 122.650 120.200 -0.302 0.000 2.321 687 E HA 0.430 4.779 4.350 -0.000 0.000 0.281 687 E C -2.134 174.305 176.600 -0.269 0.000 0.910 687 E CA -0.598 55.700 56.400 -0.171 0.000 0.770 687 E CB 2.027 31.652 29.700 -0.124 0.000 1.225 687 E HN 0.579 nan 8.360 nan 0.000 0.417 688 F N 3.162 123.094 119.950 -0.031 0.000 2.404 688 F HA 0.368 4.894 4.527 -0.001 0.000 0.339 688 F C 0.566 176.362 175.800 -0.006 0.000 1.105 688 F CA -0.613 57.390 58.000 0.006 0.000 1.087 688 F CB 0.955 39.977 39.000 0.036 0.000 1.143 688 F HN 0.319 nan 8.300 nan 0.000 0.491 689 L N 4.048 125.370 121.223 0.165 0.000 2.483 689 L HA 0.042 4.381 4.340 -0.000 0.000 0.275 689 L C 0.575 177.473 176.870 0.046 0.000 1.220 689 L CA -0.424 54.478 54.840 0.104 0.000 0.833 689 L CB 0.197 42.334 42.059 0.129 0.000 1.102 689 L HN 0.474 nan 8.230 nan 0.000 0.490 690 M N 1.403 120.962 119.600 -0.068 0.000 2.245 690 M HA 0.049 4.529 4.480 -0.000 0.000 0.312 690 M C 0.222 176.274 176.300 -0.412 0.000 1.070 690 M CA 0.810 55.891 55.300 -0.365 0.000 1.162 690 M CB 0.669 32.865 32.600 -0.673 0.000 1.448 690 M HN 0.665 nan 8.290 nan 0.000 0.446 691 S N 1.092 116.425 115.700 -0.612 0.000 2.556 691 S HA 0.784 5.254 4.470 -0.000 0.000 0.271 691 S C -2.129 172.243 174.600 -0.381 0.000 1.135 691 S CA -0.695 57.332 58.200 -0.289 0.000 0.858 691 S CB 1.276 64.463 63.200 -0.023 0.000 1.114 691 S HN 0.642 nan 8.310 nan 0.000 0.468 692 W N 1.843 123.244 121.300 0.167 0.000 3.107 692 W HA 0.527 5.188 4.660 0.002 0.000 0.331 692 W C -1.302 175.310 176.519 0.156 0.000 1.204 692 W CA -0.767 56.695 57.345 0.194 0.000 1.184 692 W CB 1.633 31.176 29.460 0.138 0.000 1.421 692 W HN 0.468 nan 8.180 nan 0.000 0.544 693 V N 2.340 122.481 119.914 0.378 0.000 2.481 693 V HA 0.484 4.603 4.120 -0.000 0.000 0.286 693 V C -0.172 176.035 176.094 0.188 0.000 1.042 693 V CA -0.719 61.637 62.300 0.093 0.000 0.928 693 V CB 1.425 32.977 31.823 -0.453 0.000 0.986 693 V HN 0.252 nan 8.190 nan 0.000 0.462 694 V N 4.142 124.094 119.914 0.064 0.000 2.531 694 V HA 0.367 4.486 4.120 -0.000 0.000 0.301 694 V C -0.262 175.832 176.094 0.001 0.000 1.034 694 V CA -0.759 61.586 62.300 0.075 0.000 0.865 694 V CB 1.932 33.785 31.823 0.050 0.000 0.995 694 V HN 0.960 nan 8.190 nan 0.000 0.424 695 E N 5.218 125.459 120.200 0.070 0.000 2.130 695 E HA 0.372 4.722 4.350 -0.000 0.000 0.284 695 E C -0.759 175.824 176.600 -0.027 0.000 1.018 695 E CA -0.423 55.992 56.400 0.024 0.000 0.817 695 E CB 1.405 31.175 29.700 0.117 0.000 1.078 695 E HN 0.524 nan 8.360 nan 0.000 0.396 696 L N 5.406 126.598 121.223 -0.052 0.000 2.384 696 L HA 0.138 4.478 4.340 -0.000 0.000 0.258 696 L C 1.509 178.350 176.870 -0.048 0.000 1.266 696 L CA -0.073 54.733 54.840 -0.056 0.000 1.162 696 L CB -0.592 41.428 42.059 -0.065 0.000 1.375 696 L HN 0.672 nan 8.230 nan 0.000 0.420 697 I N -3.184 117.348 120.570 -0.065 0.000 2.700 697 I HA -0.134 4.035 4.170 -0.000 0.000 0.261 697 I C 1.040 177.142 176.117 -0.025 0.000 1.219 697 I CA 1.046 62.315 61.300 -0.052 0.000 1.463 697 I CB -0.139 37.794 38.000 -0.110 0.000 1.092 697 I HN 0.366 nan 8.210 nan 0.000 0.452 698 D N 1.477 121.860 120.400 -0.028 0.000 2.363 698 D HA 0.069 4.709 4.640 -0.000 0.000 0.220 698 D C 0.751 177.047 176.300 -0.007 0.000 0.994 698 D CA 0.482 54.478 54.000 -0.007 0.000 0.890 698 D CB 0.093 40.889 40.800 -0.006 0.000 0.906 698 D HN 0.457 nan 8.370 nan 0.000 0.530 699 R N 0.269 120.760 120.500 -0.015 0.000 2.536 699 R HA 0.399 4.739 4.340 -0.000 0.000 0.279 699 R C 0.165 176.462 176.300 -0.005 0.000 1.001 699 R CA -0.470 55.622 56.100 -0.014 0.000 1.027 699 R CB 1.306 31.590 30.300 -0.026 0.000 1.096 699 R HN -0.137 nan 8.270 nan 0.000 0.502 700 S N 3.035 118.735 115.700 -0.001 0.000 2.549 700 S HA 0.054 4.524 4.470 -0.000 0.000 0.286 700 S C -1.959 172.644 174.600 0.005 0.000 1.314 700 S CA -0.711 57.491 58.200 0.004 0.000 1.062 700 S CB 0.523 63.726 63.200 0.005 0.000 0.865 700 S HN 0.387 nan 8.310 nan 0.000 0.498 701 P HA 0.110 nan 4.420 nan 0.000 0.238 701 P C 0.281 177.588 177.300 0.013 0.000 1.649 701 P CA 0.468 63.575 63.100 0.012 0.000 0.960 701 P CB -0.565 31.144 31.700 0.016 0.000 1.911 702 S N -0.045 115.662 115.700 0.011 0.000 3.678 702 S HA -0.203 4.267 4.470 -0.000 0.000 0.657 702 S C 0.300 174.908 174.600 0.013 0.000 2.117 702 S CA 0.281 58.489 58.200 0.014 0.000 2.262 702 S CB -0.892 62.319 63.200 0.019 0.000 0.326 702 S HN 0.327 nan 8.310 nan 0.000 1.652 703 S N 2.930 118.639 115.700 0.014 0.000 2.494 703 S HA 0.487 4.957 4.470 -0.000 0.000 0.312 703 S C -0.259 174.348 174.600 0.012 0.000 1.121 703 S CA 0.584 58.791 58.200 0.012 0.000 1.068 703 S CB -1.146 62.061 63.200 0.012 0.000 1.141 703 S HN 1.031 nan 8.310 nan 0.000 0.527 704 N N 2.382 121.089 118.700 0.011 0.000 4.756 704 N HA -0.130 4.610 4.740 -0.000 0.000 0.378 704 N C 0.119 175.636 175.510 0.013 0.000 2.044 704 N CA 0.490 53.546 53.050 0.011 0.000 2.654 704 N CB -1.142 37.351 38.487 0.011 0.000 0.449 704 N HN 0.601 nan 8.380 nan 0.000 0.584 705 G N 1.197 110.005 108.800 0.012 0.000 3.318 705 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.230 705 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.230 705 G C -0.030 174.881 174.900 0.018 0.000 1.317 705 G CA 0.337 45.446 45.100 0.015 0.000 1.197 705 G HN 0.397 nan 8.290 nan 0.000 0.514 706 Q N 1.428 121.240 119.800 0.020 0.000 2.360 706 Q HA 0.259 4.599 4.340 -0.000 0.000 0.254 706 Q C -2.347 173.668 176.000 0.024 0.000 0.975 706 Q CA -2.644 53.174 55.803 0.025 0.000 0.912 706 Q CB 1.943 30.699 28.738 0.029 0.000 1.212 706 Q HN 0.204 nan 8.270 nan 0.000 0.452 707 P HA 0.067 nan 4.420 nan 0.000 0.268 707 P C -0.160 177.146 177.300 0.010 0.000 1.204 707 P CA -0.270 62.843 63.100 0.020 0.000 0.768 707 P CB 0.777 32.496 31.700 0.032 0.000 0.842 708 I N 3.869 124.434 120.570 -0.010 0.000 2.533 708 I HA 0.121 4.290 4.170 -0.000 0.000 0.284 708 I C 0.841 176.901 176.117 -0.094 0.000 1.109 708 I CA -0.101 61.177 61.300 -0.037 0.000 1.412 708 I CB -0.505 37.470 38.000 -0.042 0.000 1.396 708 I HN 0.239 nan 8.210 nan 0.000 0.543 709 L N 6.928 128.040 121.223 -0.186 0.000 2.286 709 L HA 0.745 5.085 4.340 -0.000 0.000 0.265 709 L C 0.005 176.449 176.870 -0.710 0.000 1.012 709 L CA -0.230 54.359 54.840 -0.420 0.000 0.818 709 L CB 1.918 43.675 42.059 -0.504 0.000 1.337 709 L HN 0.949 nan 8.230 nan 0.000 0.438 710 C N -1.747 117.078 119.300 -0.791 0.000 3.259 710 C HA 0.874 5.334 4.460 -0.000 0.000 0.344 710 C C -0.604 174.243 174.990 -0.239 0.000 1.401 710 C CA -0.565 58.133 59.018 -0.532 0.000 1.219 710 C CB 1.170 28.797 27.740 -0.188 0.000 1.521 710 C HN 0.953 nan 8.230 nan 0.000 0.455 711 S N 0.716 116.454 115.700 0.064 0.000 2.607 711 S HA 0.910 5.379 4.470 -0.000 0.000 0.303 711 S C -0.631 174.099 174.600 0.216 0.000 1.086 711 S CA -0.386 57.916 58.200 0.170 0.000 0.995 711 S CB 1.475 64.811 63.200 0.228 0.000 1.084 711 S HN 1.943 nan 8.310 nan 0.000 0.507 712 I N -1.771 118.988 120.570 0.316 0.000 2.969 712 I HA 0.898 5.068 4.170 -0.000 0.000 0.307 712 I C -1.158 175.266 176.117 0.511 0.000 1.149 712 I CA -1.031 60.522 61.300 0.423 0.000 1.008 712 I CB 2.314 40.596 38.000 0.471 0.000 1.232 712 I HN 1.035 nan 8.210 nan 0.000 0.435 713 E N 2.093 122.619 120.200 0.542 0.000 2.409 713 E HA 0.526 4.875 4.350 -0.000 0.000 0.280 713 E C -3.200 173.691 176.600 0.485 0.000 1.079 713 E CA -1.896 54.804 56.400 0.500 0.000 0.840 713 E CB 1.553 31.447 29.700 0.323 0.000 1.309 713 E HN 0.299 nan 8.360 nan 0.000 0.447 714 P HA 0.055 nan 4.420 nan 0.000 0.271 714 P C -0.685 176.796 177.300 0.302 0.000 1.233 714 P CA -0.558 62.748 63.100 0.343 0.000 0.789 714 P CB 0.326 32.181 31.700 0.259 0.000 0.951 715 L N 2.473 123.855 121.223 0.265 0.000 2.319 715 L HA 0.231 4.571 4.340 -0.000 0.000 0.280 715 L C -0.793 176.184 176.870 0.179 0.000 1.099 715 L CA 0.082 55.055 54.840 0.221 0.000 0.828 715 L CB -0.489 41.671 42.059 0.168 0.000 1.150 715 L HN 0.171 nan 8.230 nan 0.000 0.442 716 L N 6.061 127.406 121.223 0.204 0.000 2.292 716 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 716 L C -0.553 176.408 176.870 0.152 0.000 1.065 716 L CA -0.677 54.266 54.840 0.171 0.000 0.806 716 L CB 1.390 43.590 42.059 0.234 0.000 1.175 716 L HN 0.334 nan 8.230 nan 0.000 0.431 717 V N 2.800 122.771 119.914 0.094 0.000 2.384 717 V HA 0.917 5.037 4.120 -0.000 0.000 0.287 717 V C 0.519 176.650 176.094 0.062 0.000 1.020 717 V CA -0.073 62.269 62.300 0.070 0.000 0.850 717 V CB 0.771 32.616 31.823 0.037 0.000 0.987 717 V HN 1.051 nan 8.190 nan 0.000 0.436 718 G N 4.024 112.870 108.800 0.076 0.000 2.331 718 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.479 718 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.479 718 G C -0.619 174.341 174.900 0.100 0.000 1.262 718 G CA -0.433 44.705 45.100 0.064 0.000 1.029 718 G HN 0.873 nan 8.290 nan 0.000 0.487 719 E N -0.138 120.108 120.200 0.078 0.000 2.159 719 E HA 0.391 4.740 4.350 -0.000 0.000 0.272 719 E C -0.511 176.168 176.600 0.133 0.000 1.138 719 E CA -0.584 55.877 56.400 0.102 0.000 0.915 719 E CB 0.071 29.809 29.700 0.064 0.000 1.028 719 E HN 0.470 nan 8.360 nan 0.000 0.423 720 F N 5.241 125.220 119.950 0.047 0.000 2.444 720 F HA 0.255 4.782 4.527 -0.001 0.000 0.360 720 F C -0.243 175.586 175.800 0.049 0.000 1.106 720 F CA -0.117 57.915 58.000 0.054 0.000 1.170 720 F CB 0.379 39.420 39.000 0.068 0.000 1.113 720 F HN 0.271 nan 8.300 nan 0.000 0.521 721 K N 5.967 126.318 120.400 -0.083 0.000 2.378 721 K HA 0.256 4.576 4.320 -0.000 0.000 0.252 721 K C -1.107 175.472 176.600 -0.036 0.000 0.931 721 K CA -1.198 55.105 56.287 0.026 0.000 0.794 721 K CB 2.487 34.995 32.500 0.014 0.000 1.181 721 K HN 0.520 nan 8.250 nan 0.000 0.425 722 K N 2.424 122.875 120.400 0.085 0.000 2.227 722 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 722 K C 0.075 176.692 176.600 0.029 0.000 1.041 722 K CA -0.234 56.093 56.287 0.066 0.000 0.905 722 K CB 0.665 33.239 32.500 0.124 0.000 1.068 722 K HN 0.517 nan 8.250 nan 0.000 0.470 723 N N 2.125 120.822 118.700 -0.006 0.000 2.482 723 N HA -0.027 4.712 4.740 -0.000 0.000 0.179 723 N C -0.520 175.003 175.510 0.022 0.000 1.039 723 N CA 0.422 53.470 53.050 -0.003 0.000 0.884 723 N CB 0.107 38.569 38.487 -0.043 0.000 1.113 723 N HN 0.681 nan 8.380 nan 0.000 0.440 724 N N -0.440 118.278 118.700 0.029 0.000 2.525 724 N HA 0.265 5.005 4.740 -0.000 0.000 0.270 724 N C -0.717 174.839 175.510 0.076 0.000 1.321 724 N CA -0.717 52.374 53.050 0.068 0.000 0.797 724 N CB 1.423 39.983 38.487 0.122 0.000 1.529 724 N HN -0.089 nan 8.380 nan 0.000 0.491 725 S N -0.567 115.193 115.700 0.099 0.000 2.745 725 S HA 0.350 4.819 4.470 -0.000 0.000 0.292 725 S C 0.457 175.144 174.600 0.145 0.000 1.127 725 S CA -0.667 57.600 58.200 0.113 0.000 1.007 725 S CB 0.573 63.846 63.200 0.122 0.000 1.165 725 S HN 0.774 nan 8.310 nan 0.000 0.544 726 N N -0.526 118.273 118.700 0.165 0.000 2.362 726 N HA -0.002 4.738 4.740 -0.000 0.000 0.204 726 N C -0.501 175.285 175.510 0.460 0.000 1.166 726 N CA 0.048 53.237 53.050 0.232 0.000 0.831 726 N CB -0.369 38.195 38.487 0.129 0.000 1.008 726 N HN 0.704 nan 8.380 nan 0.000 0.472 727 Y N -0.682 119.701 120.300 0.140 0.000 2.810 727 Y HA 0.380 4.930 4.550 -0.000 0.000 0.244 727 Y C 1.096 177.028 175.900 0.053 0.000 1.092 727 Y CA -0.247 57.904 58.100 0.085 0.000 1.130 727 Y CB 0.457 38.948 38.460 0.051 0.000 1.219 727 Y HN 0.211 nan 8.280 nan 0.000 0.616 728 G N 0.245 109.067 108.800 0.038 0.000 2.195 728 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.224 728 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.224 728 G C 0.336 175.215 174.900 -0.036 0.000 0.990 728 G CA -0.129 44.934 45.100 -0.061 0.000 0.639 728 G HN 0.871 nan 8.290 nan 0.000 0.514 729 A N 0.327 123.163 122.820 0.026 0.000 2.409 729 A HA 0.674 4.994 4.320 -0.000 0.000 0.262 729 A C 0.282 177.879 177.584 0.021 0.000 1.113 729 A CA 0.237 52.286 52.037 0.020 0.000 0.790 729 A CB 1.000 20.029 19.000 0.047 0.000 1.046 729 A HN 1.130 nan 8.150 nan 0.000 0.496 730 V N 4.550 124.461 119.914 -0.006 0.000 2.347 730 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 730 V C 0.585 176.682 176.094 0.007 0.000 1.021 730 V CA -0.029 62.271 62.300 0.000 0.000 0.847 730 V CB 0.999 32.802 31.823 -0.032 0.000 0.990 730 V HN 0.894 nan 8.190 nan 0.000 0.444 731 L N 3.747 124.982 121.223 0.020 0.000 2.731 731 L HA 0.282 4.622 4.340 -0.000 0.000 0.240 731 L C 0.878 177.760 176.870 0.021 0.000 1.120 731 L CA 0.349 55.203 54.840 0.023 0.000 0.913 731 L CB 0.830 42.910 42.059 0.035 0.000 1.213 731 L HN 0.844 nan 8.230 nan 0.000 0.515 732 T N -4.618 109.947 114.554 0.019 0.000 2.841 732 T HA 0.206 4.555 4.350 -0.000 0.000 0.296 732 T C 0.277 174.987 174.700 0.016 0.000 1.166 732 T CA -0.567 61.544 62.100 0.018 0.000 1.007 732 T CB 1.480 70.360 68.868 0.021 0.000 1.253 732 T HN 0.051 nan 8.240 nan 0.000 0.511 733 N N -0.109 118.600 118.700 0.015 0.000 2.398 733 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 733 N C 0.286 175.810 175.510 0.023 0.000 1.122 733 N CA -0.353 52.705 53.050 0.013 0.000 0.866 733 N CB -0.361 38.132 38.487 0.010 0.000 0.970 733 N HN 0.511 nan 8.380 nan 0.000 0.462 734 R N -0.026 120.492 120.500 0.030 0.000 2.643 734 R HA 0.161 4.501 4.340 -0.000 0.000 0.270 734 R C 0.531 176.867 176.300 0.060 0.000 1.061 734 R CA -0.011 56.115 56.100 0.043 0.000 1.107 734 R CB 0.598 30.924 30.300 0.045 0.000 0.999 734 R HN 0.110 nan 8.270 nan 0.000 0.460 735 S N 0.833 116.578 115.700 0.074 0.000 2.371 735 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 735 S C 1.753 176.439 174.600 0.144 0.000 1.036 735 S CA 1.165 59.427 58.200 0.103 0.000 0.965 735 S CB 0.109 63.368 63.200 0.099 0.000 0.845 735 S HN 0.646 nan 8.310 nan 0.000 0.475 736 T N 3.102 117.739 114.554 0.138 0.000 2.665 736 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 736 T C -0.762 174.007 174.700 0.114 0.000 1.035 736 T CA 1.523 63.725 62.100 0.170 0.000 1.151 736 T CB -1.435 67.525 68.868 0.153 0.000 0.862 736 T HN 0.323 nan 8.240 nan 0.000 0.438 737 P HA -0.065 nan 4.420 nan 0.000 0.215 737 P C 1.766 179.133 177.300 0.112 0.000 1.153 737 P CA 1.027 64.115 63.100 -0.021 0.000 0.853 737 P CB -0.083 31.575 31.700 -0.071 0.000 0.788 738 Q N -0.604 119.306 119.800 0.182 0.000 2.119 738 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 738 Q C 2.217 178.457 176.000 0.400 0.000 0.972 738 Q CA 1.727 57.721 55.803 0.319 0.000 0.847 738 Q CB -1.366 27.561 28.738 0.317 0.000 0.903 738 Q HN 0.205 nan 8.270 nan 0.000 0.433 739 A N 0.432 123.468 122.820 0.359 0.000 1.930 739 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 739 A C 1.939 179.739 177.584 0.361 0.000 1.175 739 A CA 1.044 53.321 52.037 0.400 0.000 0.627 739 A CB -0.761 18.474 19.000 0.391 0.000 0.815 739 A HN 0.339 nan 8.150 nan 0.000 0.443 740 F N 1.279 121.231 119.950 0.004 0.000 2.134 740 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 740 F C 2.485 178.265 175.800 -0.034 0.000 1.097 740 F CA 1.809 59.654 58.000 -0.257 0.000 1.264 740 F CB -0.413 38.194 39.000 -0.655 0.000 1.001 740 F HN 0.189 nan 8.300 nan 0.000 0.479 741 S N -0.716 114.924 115.700 -0.099 0.000 2.353 741 S HA -0.302 4.168 4.470 -0.000 0.000 0.222 741 S C 1.985 176.352 174.600 -0.389 0.000 1.035 741 S CA 1.558 59.541 58.200 -0.362 0.000 1.025 741 S CB -0.889 62.136 63.200 -0.292 0.000 0.902 741 S HN 0.695 nan 8.310 nan 0.000 0.440 742 H N -0.545 118.399 119.070 -0.211 0.000 2.319 742 H HA -0.188 4.368 4.556 -0.001 0.000 0.297 742 H C 2.108 177.404 175.328 -0.052 0.000 1.097 742 H CA 1.756 57.727 56.048 -0.127 0.000 1.285 742 H CB -0.253 29.480 29.762 -0.049 0.000 1.368 742 H HN 0.423 nan 8.280 nan 0.000 0.495 743 F N 1.592 121.509 119.950 -0.056 0.000 2.120 743 F HA -0.277 4.249 4.527 -0.000 0.000 0.300 743 F C 2.807 178.469 175.800 -0.230 0.000 1.095 743 F CA 2.230 60.184 58.000 -0.077 0.000 1.249 743 F CB -0.710 38.379 39.000 0.148 0.000 0.995 743 F HN 0.291 nan 8.300 nan 0.000 0.480 744 T N -2.224 112.040 114.554 -0.483 0.000 2.867 744 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 744 T C 1.846 176.103 174.700 -0.738 0.000 1.057 744 T CA 1.523 62.999 62.100 -1.040 0.000 1.136 744 T CB -1.247 66.804 68.868 -1.361 0.000 0.874 744 T HN 0.495 nan 8.240 nan 0.000 0.466 745 Y N 1.861 121.834 120.300 -0.545 0.000 2.184 745 Y HA 0.103 4.653 4.550 -0.001 0.000 0.290 745 Y C 2.551 178.319 175.900 -0.220 0.000 1.129 745 Y CA 1.439 59.326 58.100 -0.356 0.000 1.144 745 Y CB -0.373 37.907 38.460 -0.299 0.000 0.995 745 Y HN 0.345 nan 8.280 nan 0.000 0.513 746 E N -0.348 119.741 120.200 -0.185 0.000 2.028 746 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 746 E C 1.947 178.393 176.600 -0.256 0.000 0.988 746 E CA 1.285 57.556 56.400 -0.214 0.000 0.799 746 E CB -0.272 29.364 29.700 -0.107 0.000 0.755 746 E HN 0.440 nan 8.360 nan 0.000 0.447 747 L N 0.818 121.846 121.223 -0.325 0.000 2.456 747 L HA -0.080 4.259 4.340 -0.000 0.000 0.224 747 L C 2.168 179.045 176.870 0.011 0.000 1.148 747 L CA 1.153 55.868 54.840 -0.207 0.000 0.825 747 L CB -0.019 41.819 42.059 -0.369 0.000 0.937 747 L HN 0.135 nan 8.230 nan 0.000 0.450 748 S N -1.918 113.754 115.700 -0.048 0.000 2.605 748 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 748 S C 0.873 175.432 174.600 -0.069 0.000 0.958 748 S CA -0.311 57.918 58.200 0.049 0.000 0.919 748 S CB -0.378 62.817 63.200 -0.008 0.000 0.780 748 S HN 0.481 nan 8.310 nan 0.000 0.507 749 N N 2.405 121.018 118.700 -0.145 0.000 2.721 749 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 749 N C -0.359 175.012 175.510 -0.232 0.000 1.072 749 N CA 1.239 54.191 53.050 -0.164 0.000 0.710 749 N CB -1.311 37.127 38.487 -0.082 0.000 0.993 749 N HN 0.752 nan 8.380 nan 0.000 0.547 750 K N -2.003 118.142 120.400 -0.425 0.000 3.281 750 K HA -0.241 4.079 4.320 -0.000 0.000 0.295 750 K C 0.618 177.123 176.600 -0.158 0.000 1.233 750 K CA 1.110 57.053 56.287 -0.573 0.000 0.866 750 K CB -0.693 31.463 32.500 -0.573 0.000 1.265 750 K HN 0.297 nan 8.250 nan 0.000 0.482 751 Q N -0.651 119.095 119.800 -0.090 0.000 2.392 751 Q HA 0.173 4.513 4.340 -0.000 0.000 0.203 751 Q C 0.912 176.936 176.000 0.039 0.000 0.917 751 Q CA 1.021 56.829 55.803 0.009 0.000 0.939 751 Q CB 0.293 29.051 28.738 0.033 0.000 1.063 751 Q HN 0.704 nan 8.270 nan 0.000 0.516 752 M N -2.140 117.454 119.600 -0.010 0.000 2.790 752 M HA 0.544 5.024 4.480 -0.000 0.000 0.272 752 M C -1.838 174.379 176.300 -0.138 0.000 1.168 752 M CA -0.849 54.412 55.300 -0.065 0.000 0.829 752 M CB 2.248 34.775 32.600 -0.122 0.000 1.675 752 M HN -0.097 nan 8.290 nan 0.000 0.505 753 I N 1.637 122.063 120.570 -0.240 0.000 2.752 753 I HA 0.628 4.798 4.170 -0.000 0.000 0.295 753 I C -1.771 174.062 176.117 -0.474 0.000 1.219 753 I CA -0.978 60.086 61.300 -0.394 0.000 1.030 753 I CB 2.473 40.232 38.000 -0.402 0.000 1.259 753 I HN 0.668 nan 8.210 nan 0.000 0.423 754 V N 7.651 127.234 119.914 -0.550 0.000 2.364 754 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 754 V C 0.241 176.163 176.094 -0.286 0.000 1.036 754 V CA -0.238 61.824 62.300 -0.396 0.000 0.880 754 V CB 0.997 32.648 31.823 -0.285 0.000 0.991 754 V HN 0.562 nan 8.190 nan 0.000 0.460 755 V N 1.030 120.802 119.914 -0.236 0.000 3.165 755 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 755 V C 0.259 176.321 176.094 -0.053 0.000 1.281 755 V CA -0.861 61.361 62.300 -0.129 0.000 1.056 755 V CB 1.354 33.113 31.823 -0.107 0.000 1.178 755 V HN 0.623 nan 8.190 nan 0.000 0.475 756 D N 0.169 120.570 120.400 0.001 0.000 2.699 756 D HA -0.131 4.509 4.640 -0.000 0.000 0.239 756 D C -0.363 175.950 176.300 0.022 0.000 1.136 756 D CA 0.497 54.514 54.000 0.028 0.000 0.668 756 D CB -0.879 39.935 40.800 0.023 0.000 1.060 756 D HN 0.538 nan 8.370 nan 0.000 0.429 757 I N 1.730 122.279 120.570 -0.036 0.000 2.363 757 I HA 0.143 4.312 4.170 -0.000 0.000 0.292 757 I C 0.992 176.973 176.117 -0.227 0.000 1.075 757 I CA 0.410 61.585 61.300 -0.208 0.000 1.333 757 I CB 0.198 37.999 38.000 -0.331 0.000 1.415 757 I HN 0.227 nan 8.210 nan 0.000 0.502 758 Q N 4.965 124.663 119.800 -0.170 0.000 2.418 758 Q HA 0.847 5.187 4.340 -0.000 0.000 0.282 758 Q C -0.496 175.380 176.000 -0.207 0.000 1.044 758 Q CA -0.985 54.748 55.803 -0.117 0.000 0.813 758 Q CB 3.077 31.849 28.738 0.058 0.000 1.428 758 Q HN 0.683 nan 8.270 nan 0.000 0.402 759 G N 0.075 108.489 108.800 -0.644 0.000 2.403 759 G HA2 0.241 4.201 3.960 -0.000 0.000 0.223 759 G HA3 0.241 4.201 3.960 -0.000 0.000 0.223 759 G C -1.726 172.780 174.900 -0.657 0.000 1.287 759 G CA -0.186 44.350 45.100 -0.940 0.000 0.982 759 G HN 0.632 nan 8.290 nan 0.000 0.471 760 V N 2.133 121.821 119.914 -0.376 0.000 2.384 760 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 760 V C 0.641 176.604 176.094 -0.219 0.000 1.020 760 V CA 0.367 62.541 62.300 -0.210 0.000 0.850 760 V CB 0.828 32.595 31.823 -0.092 0.000 0.987 760 V HN 0.941 nan 8.190 nan 0.000 0.436 761 D N 3.075 123.384 120.400 -0.152 0.000 3.740 761 D HA -0.245 4.395 4.640 -0.000 0.000 0.147 761 D C 0.489 176.632 176.300 -0.262 0.000 0.885 761 D CA 1.981 55.893 54.000 -0.147 0.000 1.051 761 D CB -0.250 40.472 40.800 -0.129 0.000 0.480 761 D HN 0.748 nan 8.370 nan 0.000 0.469 762 D N 0.704 120.876 120.400 -0.381 0.000 2.738 762 D HA 0.264 4.904 4.640 -0.000 0.000 0.246 762 D C -0.255 175.397 176.300 -1.080 0.000 1.270 762 D CA -0.212 53.340 54.000 -0.747 0.000 0.833 762 D CB 0.115 40.696 40.800 -0.364 0.000 1.040 762 D HN -0.020 nan 8.370 nan 0.000 0.487 763 L N 1.494 122.155 121.223 -0.937 0.000 2.319 763 L HA 0.329 4.668 4.340 -0.000 0.000 0.281 763 L C -1.454 174.980 176.870 -0.726 0.000 1.005 763 L CA -0.733 53.679 54.840 -0.713 0.000 0.828 763 L CB 0.668 42.526 42.059 -0.336 0.000 1.227 763 L HN -0.143 nan 8.230 nan 0.000 0.415 764 Y N 2.534 122.576 120.300 -0.430 0.000 2.509 764 Y HA 0.840 5.390 4.550 -0.000 0.000 0.341 764 Y C 0.600 176.411 175.900 -0.148 0.000 1.038 764 Y CA -0.918 56.901 58.100 -0.469 0.000 1.089 764 Y CB 2.210 40.094 38.460 -0.960 0.000 1.241 764 Y HN 0.585 nan 8.280 nan 0.000 0.468 765 T N -0.175 114.516 114.554 0.227 0.000 2.762 765 T HA 0.559 4.909 4.350 -0.000 0.000 0.301 765 T C -0.784 174.106 174.700 0.316 0.000 1.299 765 T CA -0.083 62.212 62.100 0.325 0.000 1.005 765 T CB 0.876 69.912 68.868 0.281 0.000 1.377 765 T HN 1.381 nan 8.240 nan 0.000 0.504 766 A N 1.695 124.667 122.820 0.253 0.000 2.687 766 A HA -0.050 4.270 4.320 -0.000 0.000 0.299 766 A C -2.268 175.412 177.584 0.160 0.000 1.497 766 A CA 0.717 52.864 52.037 0.184 0.000 0.751 766 A CB -2.100 17.008 19.000 0.180 0.000 1.048 766 A HN 0.604 nan 8.150 nan 0.000 0.464 767 P HA 0.382 nan 4.420 nan 0.000 0.274 767 P C -0.274 177.018 177.300 -0.013 0.000 1.256 767 P CA 0.126 63.278 63.100 0.086 0.000 0.795 767 P CB 0.696 32.420 31.700 0.039 0.000 1.038 768 Q N 0.417 120.165 119.800 -0.088 0.000 2.394 768 Q HA 0.561 4.900 4.340 -0.000 0.000 0.273 768 Q C -0.574 175.227 176.000 -0.330 0.000 1.089 768 Q CA -0.787 54.913 55.803 -0.173 0.000 0.812 768 Q CB 2.353 30.989 28.738 -0.170 0.000 1.353 768 Q HN 0.453 nan 8.270 nan 0.000 0.438 769 I N 1.649 121.992 120.570 -0.378 0.000 2.474 769 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 769 I C -0.520 175.362 176.117 -0.391 0.000 1.005 769 I CA -0.602 60.395 61.300 -0.504 0.000 1.113 769 I CB 1.491 38.999 38.000 -0.819 0.000 1.289 769 I HN 0.516 nan 8.210 nan 0.000 0.436 770 H N 2.544 121.516 119.070 -0.165 0.000 2.472 770 H HA 0.562 5.118 4.556 -0.000 0.000 0.338 770 H C -0.348 174.954 175.328 -0.043 0.000 1.133 770 H CA -0.638 55.371 56.048 -0.065 0.000 1.216 770 H CB 1.705 31.431 29.762 -0.059 0.000 1.497 770 H HN 0.558 nan 8.280 nan 0.000 0.500 771 T N -0.343 114.316 114.554 0.175 0.000 2.916 771 T HA 0.221 4.571 4.350 -0.000 0.000 0.292 771 T C -2.209 172.560 174.700 0.114 0.000 1.055 771 T CA -2.393 59.793 62.100 0.144 0.000 1.009 771 T CB 2.105 71.092 68.868 0.197 0.000 1.118 771 T HN 0.225 nan 8.240 nan 0.000 0.497 772 P HA -0.075 nan 4.420 nan 0.000 0.216 772 P C 1.017 178.350 177.300 0.055 0.000 1.150 772 P CA 1.202 64.343 63.100 0.068 0.000 0.837 772 P CB -0.021 31.716 31.700 0.062 0.000 0.786 773 D N -2.013 118.424 120.400 0.061 0.000 2.347 773 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 773 D C 1.513 177.842 176.300 0.047 0.000 0.985 773 D CA 0.888 54.916 54.000 0.045 0.000 0.879 773 D CB -1.035 39.788 40.800 0.039 0.000 0.919 773 D HN 0.225 nan 8.370 nan 0.000 0.526 774 G N 0.042 108.884 108.800 0.070 0.000 2.179 774 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 774 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 774 G C 0.166 175.106 174.900 0.068 0.000 0.977 774 G CA 0.435 45.579 45.100 0.073 0.000 0.641 774 G HN 0.510 nan 8.290 nan 0.000 0.533 775 K N 0.365 120.799 120.400 0.056 0.000 2.098 775 K HA 0.597 4.916 4.320 -0.000 0.000 0.261 775 K C 0.905 177.508 176.600 0.006 0.000 0.987 775 K CA 0.129 56.427 56.287 0.017 0.000 0.916 775 K CB 1.395 33.891 32.500 -0.007 0.000 1.039 775 K HN 1.423 nan 8.250 nan 0.000 0.455 776 G N 0.845 109.605 108.800 -0.066 0.000 2.796 776 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.571 776 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.571 776 G C -0.334 174.526 174.900 -0.067 0.000 1.370 776 G CA -0.522 44.454 45.100 -0.208 0.000 0.856 776 G HN 0.580 nan 8.290 nan 0.000 0.538 777 F N -0.872 119.071 119.950 -0.012 0.000 3.093 777 F HA 0.030 4.556 4.527 -0.001 0.000 0.287 777 F C 2.179 177.965 175.800 -0.022 0.000 0.882 777 F CA 2.195 60.186 58.000 -0.015 0.000 1.063 777 F CB -1.568 37.422 39.000 -0.016 0.000 1.097 777 F HN 2.564 nan 8.300 nan 0.000 0.604 778 G N -0.396 108.448 108.800 0.074 0.000 2.682 778 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 778 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 778 G C 0.900 175.813 174.900 0.023 0.000 1.333 778 G CA -0.194 44.923 45.100 0.028 0.000 0.904 778 G HN 0.516 nan 8.290 nan 0.000 0.569 779 L N 0.594 121.810 121.223 -0.013 0.000 2.191 779 L HA 0.078 4.418 4.340 -0.000 0.000 0.212 779 L C 2.902 179.774 176.870 0.003 0.000 1.103 779 L CA 1.636 56.455 54.840 -0.036 0.000 0.769 779 L CB -0.489 41.519 42.059 -0.086 0.000 0.908 779 L HN 0.760 nan 8.230 nan 0.000 0.438 780 G N -1.101 107.717 108.800 0.029 0.000 3.233 780 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.227 780 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.227 780 G C 0.403 175.354 174.900 0.085 0.000 1.175 780 G CA -0.290 44.834 45.100 0.040 0.000 0.781 780 G HN 0.146 nan 8.290 nan 0.000 0.542 781 N N 1.089 119.855 118.700 0.110 0.000 2.399 781 N HA 0.167 4.906 4.740 -0.000 0.000 0.259 781 N C 0.659 176.309 175.510 0.233 0.000 1.160 781 N CA -0.147 53.030 53.050 0.211 0.000 0.946 781 N CB 0.635 39.230 38.487 0.180 0.000 1.156 781 N HN 0.075 nan 8.380 nan 0.000 0.489 782 L N 2.832 124.281 121.223 0.375 0.000 2.818 782 L HA 0.302 4.642 4.340 -0.000 0.000 0.243 782 L C 1.592 178.443 176.870 -0.032 0.000 1.185 782 L CA -0.277 54.606 54.840 0.073 0.000 0.988 782 L CB -0.474 41.584 42.059 -0.001 0.000 1.292 782 L HN 0.708 nan 8.230 nan 0.000 0.519 783 G N 1.382 110.209 108.800 0.045 0.000 2.627 783 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.312 783 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.312 783 G C 0.926 175.792 174.900 -0.057 0.000 1.299 783 G CA 0.760 45.874 45.100 0.023 0.000 0.989 783 G HN 0.360 nan 8.290 nan 0.000 0.547 784 K N 0.510 120.895 120.400 -0.024 0.000 2.063 784 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 784 K C 3.102 179.658 176.600 -0.072 0.000 1.048 784 K CA 1.764 58.031 56.287 -0.033 0.000 0.928 784 K CB -0.411 32.085 32.500 -0.006 0.000 0.713 784 K HN 0.641 nan 8.250 nan 0.000 0.442 785 A N 1.288 124.076 122.820 -0.055 0.000 1.908 785 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 785 A C 2.432 179.950 177.584 -0.112 0.000 1.181 785 A CA 1.999 54.018 52.037 -0.031 0.000 0.627 785 A CB -1.166 17.884 19.000 0.084 0.000 0.818 785 A HN 0.446 nan 8.150 nan 0.000 0.445 786 G N -0.110 108.529 108.800 -0.268 0.000 2.402 786 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 786 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 786 G C 1.528 176.190 174.900 -0.397 0.000 1.162 786 G CA 1.046 45.774 45.100 -0.620 0.000 0.777 786 G HN 0.472 nan 8.290 nan 0.000 0.539 787 I N 1.144 121.533 120.570 -0.302 0.000 2.163 787 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 787 I C 2.500 178.520 176.117 -0.162 0.000 1.085 787 I CA 0.939 62.121 61.300 -0.196 0.000 1.347 787 I CB -0.202 37.710 38.000 -0.146 0.000 1.044 787 I HN 0.074 nan 8.210 nan 0.000 0.408 788 N N 0.767 119.383 118.700 -0.141 0.000 2.166 788 N HA -0.144 4.595 4.740 -0.000 0.000 0.186 788 N C 1.784 177.203 175.510 -0.150 0.000 1.019 788 N CA 1.000 53.977 53.050 -0.121 0.000 0.856 788 N CB -0.237 38.191 38.487 -0.099 0.000 0.993 788 N HN 0.245 nan 8.380 nan 0.000 0.426 789 K N 0.853 121.123 120.400 -0.217 0.000 2.032 789 K HA -0.102 4.217 4.320 -0.000 0.000 0.209 789 K C 1.959 178.463 176.600 -0.160 0.000 1.048 789 K CA 0.633 56.752 56.287 -0.280 0.000 0.927 789 K CB -0.930 31.246 32.500 -0.541 0.000 0.712 789 K HN 0.237 nan 8.250 nan 0.000 0.441 790 F N 1.641 121.463 119.950 -0.213 0.000 2.126 790 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 790 F C 2.078 177.775 175.800 -0.173 0.000 1.096 790 F CA 1.266 59.160 58.000 -0.176 0.000 1.255 790 F CB -0.178 38.699 39.000 -0.204 0.000 0.997 790 F HN -0.105 nan 8.300 nan 0.000 0.479 791 I N -0.327 120.189 120.570 -0.090 0.000 2.286 791 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 791 I C 2.218 178.223 176.117 -0.186 0.000 1.115 791 I CA 1.668 62.883 61.300 -0.142 0.000 1.392 791 I CB -0.848 37.104 38.000 -0.080 0.000 1.065 791 I HN 0.148 nan 8.210 nan 0.000 0.418 792 T N -0.181 114.269 114.554 -0.172 0.000 2.759 792 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 792 T C 1.728 176.322 174.700 -0.175 0.000 1.042 792 T CA 2.097 64.106 62.100 -0.152 0.000 1.140 792 T CB -0.389 68.394 68.868 -0.142 0.000 0.864 792 T HN 0.539 nan 8.240 nan 0.000 0.455 793 T N -1.416 112.995 114.554 -0.237 0.000 3.069 793 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 793 T C 0.387 174.912 174.700 -0.291 0.000 1.053 793 T CA -0.360 61.601 62.100 -0.231 0.000 0.964 793 T CB -0.356 68.392 68.868 -0.201 0.000 1.005 793 T HN 0.395 nan 8.240 nan 0.000 0.532 794 H N 1.862 120.634 119.070 -0.496 0.000 2.819 794 H HA 0.562 5.118 4.556 -0.001 0.000 0.303 794 H C -0.262 174.917 175.328 -0.249 0.000 1.058 794 H CA -0.116 55.630 56.048 -0.504 0.000 1.471 794 H CB 0.680 29.984 29.762 -0.764 0.000 1.480 794 H HN 0.064 nan 8.280 nan 0.000 0.517 795 K N 4.974 124.934 120.400 -0.733 0.000 2.358 795 K HA 0.330 4.649 4.320 -0.000 0.000 0.260 795 K C -1.134 175.126 176.600 -0.567 0.000 0.956 795 K CA -0.529 55.464 56.287 -0.490 0.000 0.834 795 K CB 0.363 32.709 32.500 -0.257 0.000 1.102 795 K HN 0.619 nan 8.250 nan 0.000 0.431 796 C N 4.296 123.410 119.300 -0.310 0.000 2.679 796 C HA 0.238 4.698 4.460 -0.000 0.000 0.417 796 C C 0.491 175.475 174.990 -0.009 0.000 1.302 796 C CA -0.243 58.747 59.018 -0.046 0.000 1.973 796 C CB -1.017 26.819 27.740 0.159 0.000 2.715 796 C HN 1.064 nan 8.230 nan 0.000 0.628 797 N N 1.257 119.999 118.700 0.070 0.000 3.002 797 N HA 0.608 5.348 4.740 -0.000 0.000 0.331 797 N C 0.410 175.968 175.510 0.080 0.000 1.384 797 N CA -0.203 52.882 53.050 0.059 0.000 0.780 797 N CB 0.408 38.934 38.487 0.064 0.000 1.492 797 N HN 0.452 nan 8.380 nan 0.000 0.608 798 A N -0.478 122.381 122.820 0.065 0.000 2.019 798 A HA -0.023 4.296 4.320 -0.000 0.000 0.219 798 A C 1.728 179.356 177.584 0.074 0.000 1.164 798 A CA 1.418 53.491 52.037 0.059 0.000 0.644 798 A CB -1.047 17.980 19.000 0.044 0.000 0.805 798 A HN 0.408 nan 8.150 nan 0.000 0.449 799 V N -1.157 118.819 119.914 0.103 0.000 2.407 799 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 799 V C 2.571 178.747 176.094 0.136 0.000 1.041 799 V CA 1.698 64.070 62.300 0.121 0.000 1.040 799 V CB -1.145 30.785 31.823 0.178 0.000 0.671 799 V HN 0.694 nan 8.190 nan 0.000 0.455 800 C N 0.713 120.119 119.300 0.176 0.000 2.398 800 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 800 C C 3.130 178.184 174.990 0.106 0.000 1.222 800 C CA 1.132 60.255 59.018 0.175 0.000 1.746 800 C CB -1.383 26.518 27.740 0.269 0.000 2.039 800 C HN 0.632 nan 8.230 nan 0.000 0.470 801 A N -0.177 122.698 122.820 0.093 0.000 1.877 801 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 801 A C 2.027 179.638 177.584 0.046 0.000 1.186 801 A CA 1.575 53.650 52.037 0.064 0.000 0.620 801 A CB -0.722 18.311 19.000 0.056 0.000 0.822 801 A HN 0.474 nan 8.150 nan 0.000 0.443 802 L N -0.450 120.797 121.223 0.040 0.000 2.127 802 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 802 L C 1.936 178.811 176.870 0.008 0.000 1.089 802 L CA 1.512 56.362 54.840 0.018 0.000 0.757 802 L CB -0.272 41.791 42.059 0.007 0.000 0.899 802 L HN 0.409 nan 8.230 nan 0.000 0.434 803 L N -1.346 119.890 121.223 0.022 0.000 2.592 803 L HA 0.060 4.400 4.340 -0.000 0.000 0.227 803 L C 0.538 177.441 176.870 0.055 0.000 1.127 803 L CA 0.233 55.093 54.840 0.032 0.000 0.884 803 L CB -0.322 41.775 42.059 0.064 0.000 1.065 803 L HN 0.241 nan 8.230 nan 0.000 0.457 804 D N 0.392 120.817 120.400 0.041 0.000 2.800 804 D HA -0.184 4.456 4.640 -0.000 0.000 0.232 804 D C 0.006 176.321 176.300 0.025 0.000 1.137 804 D CA 0.489 54.510 54.000 0.035 0.000 0.718 804 D CB -0.816 40.003 40.800 0.031 0.000 1.084 804 D HN 0.153 nan 8.370 nan 0.000 0.432 805 L N -0.029 121.198 121.223 0.006 0.000 2.436 805 L HA 0.256 4.596 4.340 -0.000 0.000 0.265 805 L C 1.028 177.909 176.870 0.019 0.000 1.168 805 L CA -0.299 54.495 54.840 -0.077 0.000 0.815 805 L CB 0.457 42.309 42.059 -0.344 0.000 1.109 805 L HN 0.105 nan 8.230 nan 0.000 0.462 806 D N 0.844 121.281 120.400 0.062 0.000 2.308 806 D HA 0.031 4.671 4.640 -0.000 0.000 0.251 806 D C 0.555 177.007 176.300 0.253 0.000 1.127 806 D CA -0.071 54.011 54.000 0.136 0.000 0.876 806 D CB 2.017 42.885 40.800 0.113 0.000 1.176 806 D HN 0.266 nan 8.370 nan 0.000 0.446 807 V N 4.401 124.428 119.914 0.188 0.000 2.970 807 V HA -0.035 4.085 4.120 -0.000 0.000 0.260 807 V C 0.626 176.812 176.094 0.153 0.000 1.100 807 V CA 1.050 63.466 62.300 0.194 0.000 1.122 807 V CB -0.227 31.668 31.823 0.119 0.000 0.721 807 V HN 0.358 nan 8.190 nan 0.000 0.483 808 K N 1.639 122.117 120.400 0.130 0.000 2.263 808 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 808 K C -0.489 176.188 176.600 0.130 0.000 1.089 808 K CA -0.393 55.953 56.287 0.099 0.000 0.907 808 K CB 1.421 33.964 32.500 0.071 0.000 1.148 808 K HN 0.191 nan 8.250 nan 0.000 0.470 809 L N 0.000 121.293 121.223 0.117 0.000 2.949 809 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 809 L CA 0.000 54.939 54.840 0.165 0.000 0.813 809 L CB 0.000 42.116 42.059 0.095 0.000 0.961 809 L HN 0.000 nan 8.230 nan 0.000 0.502