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 3lla_1_A DATA FIRST_RESID 552 DATA SEQUENCE ISSETGEMGI LWEFDPIINK WIRLSMKLKV ERKPFAEGAL REAYHTVSLG DATA SEQUENCE VGTDENYPLG TTXKLFPPIE MISPISKNNE AMTQLKNGTK FVLKLYKKXX DATA SEQUENCE EQQASRELYF EDVKMQMVCR DWGNKFNQKK PPKKIEFLMS WVVELIDRSP DATA SEQUENCE SSNGQPILCS IEPLLVGEFK KNNSNYGAVL TNRSTPQAFS HFTYELSNKQ DATA SEQUENCE MIVVDIQGVD DLYTDPQIHT 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 0.002 0.000 1.063 552 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 552 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 553 S N 0.981 116.684 115.700 0.005 0.000 2.733 553 S HA 0.751 5.220 4.470 -0.001 0.000 0.294 553 S C -1.141 173.465 174.600 0.009 0.000 1.149 553 S CA -0.322 57.881 58.200 0.005 0.000 1.034 553 S CB 1.894 65.096 63.200 0.003 0.000 1.015 553 S HN 0.276 nan 8.310 nan 0.000 0.486 554 S N 2.461 118.167 115.700 0.009 0.000 2.533 554 S HA 0.639 5.108 4.470 -0.001 0.000 0.271 554 S C -1.434 173.172 174.600 0.009 0.000 1.143 554 S CA -0.892 57.315 58.200 0.011 0.000 0.891 554 S CB 1.699 64.908 63.200 0.015 0.000 1.105 554 S HN 0.714 nan 8.310 nan 0.000 0.468 555 E N 0.464 120.669 120.200 0.009 0.000 7.552 555 E HA -0.140 4.210 4.350 -0.001 0.000 0.415 555 E C -0.939 175.668 176.600 0.011 0.000 0.495 555 E CA 0.122 56.527 56.400 0.009 0.000 0.933 555 E CB -0.259 29.447 29.700 0.010 0.000 0.951 555 E HN 0.672 nan 8.360 nan 0.000 0.262 556 T N 1.770 116.329 114.554 0.010 0.000 2.761 556 T HA 0.620 4.970 4.350 -0.001 0.000 0.296 556 T C 0.259 174.964 174.700 0.010 0.000 0.934 556 T CA 0.776 62.881 62.100 0.009 0.000 1.091 556 T CB 0.758 69.630 68.868 0.007 0.000 0.896 556 T HN 0.642 nan 8.240 nan 0.000 0.515 557 G N 3.625 112.431 108.800 0.011 0.000 2.494 557 G HA2 0.506 4.465 3.960 -0.001 0.000 0.308 557 G HA3 0.506 4.465 3.960 -0.001 0.000 0.308 557 G C -1.541 173.363 174.900 0.008 0.000 1.263 557 G CA -0.722 44.384 45.100 0.009 0.000 0.840 557 G HN 0.839 nan 8.290 nan 0.000 0.479 558 E N -0.607 119.596 120.200 0.005 0.000 2.244 558 E HA 0.682 5.031 4.350 -0.001 0.000 0.266 558 E C -0.502 176.096 176.600 -0.003 0.000 0.914 558 E CA -1.013 55.386 56.400 -0.002 0.000 0.794 558 E CB 1.812 31.503 29.700 -0.015 0.000 1.210 558 E HN 0.260 nan 8.360 nan 0.000 0.414 559 M N 1.398 120.989 119.600 -0.015 0.000 2.255 559 M HA 0.483 4.962 4.480 -0.001 0.000 0.336 559 M C 0.258 176.508 176.300 -0.085 0.000 1.135 559 M CA -0.203 55.073 55.300 -0.039 0.000 1.145 559 M CB 1.085 33.663 32.600 -0.037 0.000 1.473 559 M HN 0.846 nan 8.290 nan 0.000 0.462 560 G N 2.037 110.771 108.800 -0.110 0.000 2.696 560 G HA2 0.634 4.594 3.960 -0.001 0.000 0.295 560 G HA3 0.634 4.594 3.960 -0.001 0.000 0.295 560 G C -1.265 173.536 174.900 -0.165 0.000 1.398 560 G CA -0.578 44.453 45.100 -0.115 0.000 0.920 560 G HN 0.503 nan 8.290 nan 0.000 0.492 561 I N 1.616 122.096 120.570 -0.149 0.000 2.325 561 I HA 0.299 4.468 4.170 -0.001 0.000 0.291 561 I C -0.340 175.732 176.117 -0.076 0.000 1.019 561 I CA -0.689 60.517 61.300 -0.156 0.000 1.302 561 I CB 1.026 38.961 38.000 -0.109 0.000 1.401 561 I HN 0.281 nan 8.210 nan 0.000 0.485 562 L N 8.087 129.219 121.223 -0.152 0.000 2.296 562 L HA 0.500 4.840 4.340 -0.001 0.000 0.286 562 L C -1.572 175.314 176.870 0.028 0.000 1.023 562 L CA -0.140 54.685 54.840 -0.025 0.000 0.812 562 L CB 1.135 43.130 42.059 -0.108 0.000 1.223 562 L HN 0.411 nan 8.230 nan 0.000 0.421 563 W N 4.460 125.926 121.300 0.277 0.000 2.471 563 W HA 0.546 5.205 4.660 -0.001 0.000 0.318 563 W C -0.321 176.625 176.519 0.711 0.000 1.034 563 W CA -0.428 57.203 57.345 0.476 0.000 1.224 563 W CB 1.405 31.139 29.460 0.457 0.000 1.335 563 W HN 0.488 nan 8.180 nan 0.000 0.452 564 E N 3.099 123.847 120.200 0.913 0.000 2.187 564 E HA 0.380 4.730 4.350 -0.001 0.000 0.268 564 E C -1.612 175.259 176.600 0.452 0.000 0.896 564 E CA -0.971 55.840 56.400 0.684 0.000 0.766 564 E CB 1.275 31.310 29.700 0.558 0.000 1.142 564 E HN 0.320 nan 8.360 nan 0.000 0.408 565 F N 3.769 123.622 119.950 -0.161 0.000 2.410 565 F HA 0.284 4.812 4.527 0.000 0.000 0.349 565 F C -0.501 175.100 175.800 -0.333 0.000 1.117 565 F CA -0.701 56.886 58.000 -0.688 0.000 1.104 565 F CB 1.175 39.370 39.000 -1.343 0.000 1.122 565 F HN 0.342 nan 8.300 nan 0.000 0.483 566 D N 8.436 128.262 120.400 -0.957 0.000 2.460 566 D HA 0.342 4.982 4.640 -0.001 0.000 0.232 566 D C -2.065 173.653 176.300 -0.971 0.000 1.079 566 D CA -2.507 51.086 54.000 -0.677 0.000 0.864 566 D CB 1.899 42.480 40.800 -0.365 0.000 1.048 566 D HN 0.217 nan 8.370 nan 0.000 0.523 567 P HA -0.049 nan 4.420 nan 0.000 0.218 567 P C 1.675 178.836 177.300 -0.231 0.000 1.148 567 P CA 0.496 63.390 63.100 -0.343 0.000 0.822 567 P CB 0.489 32.172 31.700 -0.029 0.000 0.784 568 I N -0.365 120.083 120.570 -0.202 0.000 2.394 568 I HA -0.147 4.023 4.170 -0.001 0.000 0.251 568 I C 1.734 177.774 176.117 -0.128 0.000 1.136 568 I CA 1.205 62.428 61.300 -0.129 0.000 1.425 568 I CB -0.058 37.885 38.000 -0.095 0.000 1.079 568 I HN -0.137 nan 8.210 nan 0.000 0.425 569 I N -2.782 117.679 120.570 -0.181 0.000 3.956 569 I HA 0.240 4.409 4.170 -0.001 0.000 0.333 569 I C 0.707 176.730 176.117 -0.157 0.000 1.302 569 I CA -0.048 61.167 61.300 -0.141 0.000 1.122 569 I CB -0.205 37.724 38.000 -0.118 0.000 1.013 569 I HN 0.148 nan 8.210 nan 0.000 0.405 570 N N 2.573 121.121 118.700 -0.253 0.000 2.725 570 N HA -0.178 4.562 4.740 -0.001 0.000 0.251 570 N C -1.079 174.345 175.510 -0.143 0.000 1.031 570 N CA 0.870 53.813 53.050 -0.178 0.000 0.720 570 N CB -0.484 38.014 38.487 0.018 0.000 0.930 570 N HN 0.517 nan 8.380 nan 0.000 0.543 571 K N -0.225 119.948 120.400 -0.378 0.000 2.508 571 K HA 0.313 4.632 4.320 -0.001 0.000 0.260 571 K C -0.498 175.980 176.600 -0.204 0.000 0.949 571 K CA -0.452 55.770 56.287 -0.108 0.000 0.834 571 K CB 0.664 33.160 32.500 -0.007 0.000 1.365 571 K HN 0.087 nan 8.250 nan 0.000 0.437 572 W N 1.945 123.388 121.300 0.240 0.000 2.261 572 W HA 0.430 5.089 4.660 -0.000 0.000 0.323 572 W C 0.411 177.102 176.519 0.287 0.000 1.243 572 W CA -0.340 57.240 57.345 0.393 0.000 1.210 572 W CB 0.474 30.268 29.460 0.557 0.000 1.149 572 W HN 0.270 nan 8.180 nan 0.000 0.562 573 I N 3.300 124.184 120.570 0.524 0.000 2.389 573 I HA 0.333 4.502 4.170 -0.001 0.000 0.288 573 I C 0.024 176.276 176.117 0.226 0.000 0.999 573 I CA -1.116 60.355 61.300 0.284 0.000 1.129 573 I CB 1.395 39.503 38.000 0.181 0.000 1.288 573 I HN 0.291 nan 8.210 nan 0.000 0.444 574 R N 7.246 127.730 120.500 -0.026 0.000 2.295 574 R HA 0.772 5.112 4.340 -0.001 0.000 0.324 574 R C -1.460 174.693 176.300 -0.245 0.000 0.968 574 R CA -0.336 55.521 56.100 -0.406 0.000 0.837 574 R CB 0.877 30.730 30.300 -0.746 0.000 1.133 574 R HN 0.626 nan 8.270 nan 0.000 0.450 575 L N 1.454 122.530 121.223 -0.245 0.000 2.194 575 L HA 0.583 4.923 4.340 -0.001 0.000 0.248 575 L C -0.372 176.413 176.870 -0.141 0.000 1.071 575 L CA -0.984 53.775 54.840 -0.135 0.000 0.901 575 L CB 2.276 44.285 42.059 -0.084 0.000 1.497 575 L HN 0.717 nan 8.230 nan 0.000 0.442 576 S N 0.246 115.904 115.700 -0.070 0.000 2.638 576 S HA 0.930 5.399 4.470 -0.001 0.000 0.302 576 S C -0.699 173.863 174.600 -0.063 0.000 1.096 576 S CA -0.702 57.467 58.200 -0.052 0.000 0.953 576 S CB 2.116 65.361 63.200 0.075 0.000 1.107 576 S HN 0.678 nan 8.310 nan 0.000 0.503 577 M N -0.085 119.476 119.600 -0.064 0.000 2.683 577 M HA 0.639 5.119 4.480 -0.001 0.000 0.274 577 M C -1.764 174.524 176.300 -0.020 0.000 1.272 577 M CA -0.825 54.440 55.300 -0.058 0.000 0.833 577 M CB 1.991 34.522 32.600 -0.115 0.000 1.708 577 M HN 0.649 nan 8.290 nan 0.000 0.463 578 K N 1.982 122.382 120.400 0.000 0.000 2.270 578 K HA 0.789 5.109 4.320 -0.001 0.000 0.255 578 K C -1.897 174.738 176.600 0.059 0.000 0.936 578 K CA -0.711 55.591 56.287 0.024 0.000 0.809 578 K CB 1.789 34.305 32.500 0.025 0.000 1.131 578 K HN 0.717 nan 8.250 nan 0.000 0.427 579 L N 0.430 121.696 121.223 0.071 0.000 2.415 579 L HA 0.698 5.037 4.340 -0.001 0.000 0.256 579 L C -1.315 175.581 176.870 0.043 0.000 1.010 579 L CA -0.958 53.950 54.840 0.113 0.000 0.826 579 L CB 1.489 43.682 42.059 0.223 0.000 1.405 579 L HN 0.347 nan 8.230 nan 0.000 0.410 580 K N 1.152 121.560 120.400 0.013 0.000 2.450 580 K HA 0.744 5.063 4.320 -0.001 0.000 0.257 580 K C -1.739 174.831 176.600 -0.050 0.000 0.953 580 K CA -0.593 55.686 56.287 -0.015 0.000 0.844 580 K CB 1.759 34.256 32.500 -0.005 0.000 1.103 580 K HN 0.706 nan 8.250 nan 0.000 0.429 581 V N 3.743 123.629 119.914 -0.047 0.000 2.547 581 V HA 0.426 4.546 4.120 -0.001 0.000 0.299 581 V C -0.440 175.661 176.094 0.011 0.000 1.040 581 V CA -0.526 61.745 62.300 -0.049 0.000 0.913 581 V CB 1.426 33.187 31.823 -0.105 0.000 0.992 581 V HN 0.938 nan 8.190 nan 0.000 0.449 582 E N 4.164 124.419 120.200 0.091 0.000 2.404 582 E HA 0.153 4.502 4.350 -0.001 0.000 0.261 582 E C 0.752 177.462 176.600 0.185 0.000 1.074 582 E CA -0.097 56.388 56.400 0.141 0.000 0.917 582 E CB 0.887 30.706 29.700 0.198 0.000 0.965 582 E HN 0.582 nan 8.360 nan 0.000 0.433 583 R N 1.159 121.744 120.500 0.141 0.000 2.090 583 R HA -0.014 4.326 4.340 -0.001 0.000 0.228 583 R C 0.222 176.671 176.300 0.248 0.000 1.110 583 R CA 0.861 57.043 56.100 0.136 0.000 0.973 583 R CB 0.149 30.497 30.300 0.081 0.000 0.869 583 R HN 0.171 nan 8.270 nan 0.000 0.440 584 K N 1.130 121.661 120.400 0.218 0.000 2.156 584 K HA 0.346 4.665 4.320 -0.001 0.000 0.254 584 K C -2.435 174.158 176.600 -0.012 0.000 0.950 584 K CA -2.561 53.811 56.287 0.142 0.000 0.849 584 K CB 1.356 33.895 32.500 0.064 0.000 1.100 584 K HN -0.107 nan 8.250 nan 0.000 0.434 585 P HA 0.162 nan 4.420 nan 0.000 0.277 585 P C 0.143 177.238 177.300 -0.341 0.000 1.240 585 P CA -0.309 62.301 63.100 -0.817 0.000 0.798 585 P CB 0.317 31.411 31.700 -1.010 0.000 0.979 586 F N -0.444 119.270 119.950 -0.393 0.000 2.721 586 F HA 0.697 5.223 4.527 -0.001 0.000 0.301 586 F C 0.179 175.843 175.800 -0.228 0.000 1.096 586 F CA -0.523 57.325 58.000 -0.254 0.000 1.308 586 F CB 0.131 38.956 39.000 -0.291 0.000 1.086 586 F HN 0.417 nan 8.300 nan 0.000 0.587 587 A N 0.700 123.060 122.820 -0.768 0.000 2.597 587 A HA 0.627 4.946 4.320 -0.001 0.000 0.292 587 A C -1.318 175.953 177.584 -0.522 0.000 1.057 587 A CA -0.510 51.188 52.037 -0.564 0.000 0.674 587 A CB 1.118 19.751 19.000 -0.612 0.000 1.278 587 A HN 0.477 nan 8.150 nan 0.000 0.416 588 E N 0.429 120.426 120.200 -0.339 0.000 2.429 588 E HA 0.754 5.103 4.350 -0.001 0.000 0.276 588 E C -0.058 176.423 176.600 -0.197 0.000 0.953 588 E CA -0.582 55.658 56.400 -0.266 0.000 0.787 588 E CB 1.899 31.480 29.700 -0.199 0.000 1.307 588 E HN 1.196 nan 8.360 nan 0.000 0.458 589 G N -0.250 108.459 108.800 -0.152 0.000 3.211 589 G HA2 0.512 4.471 3.960 -0.001 0.000 0.262 589 G HA3 0.512 4.471 3.960 -0.001 0.000 0.262 589 G C 0.502 175.371 174.900 -0.053 0.000 1.352 589 G CA -0.341 44.700 45.100 -0.097 0.000 1.004 589 G HN 0.594 nan 8.290 nan 0.000 0.559 590 A N -1.162 121.645 122.820 -0.022 0.000 1.986 590 A HA 0.060 4.379 4.320 -0.001 0.000 0.220 590 A C 2.100 179.693 177.584 0.015 0.000 1.171 590 A CA 1.856 53.893 52.037 -0.001 0.000 0.640 590 A CB -0.351 18.657 19.000 0.012 0.000 0.811 590 A HN 0.397 nan 8.150 nan 0.000 0.451 591 L N -2.880 118.357 121.223 0.024 0.000 2.624 591 L HA 0.275 4.614 4.340 -0.001 0.000 0.222 591 L C 0.955 177.873 176.870 0.080 0.000 1.046 591 L CA 0.100 54.994 54.840 0.089 0.000 0.872 591 L CB 0.276 42.427 42.059 0.152 0.000 1.190 591 L HN 0.117 nan 8.230 nan 0.000 0.487 592 R N -0.253 120.226 120.500 -0.034 0.000 2.854 592 R HA 0.551 4.891 4.340 -0.001 0.000 0.271 592 R C -0.950 175.275 176.300 -0.125 0.000 0.994 592 R CA -0.704 55.333 56.100 -0.105 0.000 0.945 592 R CB 2.030 32.179 30.300 -0.251 0.000 1.194 592 R HN -0.086 nan 8.270 nan 0.000 0.476 593 E N 0.410 120.546 120.200 -0.107 0.000 2.195 593 E HA 0.549 4.898 4.350 -0.001 0.000 0.271 593 E C -1.155 175.286 176.600 -0.265 0.000 0.923 593 E CA -0.805 55.457 56.400 -0.231 0.000 0.790 593 E CB 2.225 31.786 29.700 -0.231 0.000 1.155 593 E HN 0.572 nan 8.360 nan 0.000 0.402 594 A N 2.813 125.301 122.820 -0.553 0.000 2.337 594 A HA 0.633 4.953 4.320 -0.001 0.000 0.329 594 A C -1.578 175.564 177.584 -0.738 0.000 1.146 594 A CA -0.418 51.295 52.037 -0.540 0.000 0.800 594 A CB 0.462 19.017 19.000 -0.742 0.000 1.220 594 A HN 0.598 nan 8.150 nan 0.000 0.472 595 Y N 1.404 121.594 120.300 -0.184 0.000 2.406 595 Y HA 0.331 4.881 4.550 -0.001 0.000 0.340 595 Y C 0.370 176.358 175.900 0.148 0.000 0.975 595 Y CA -0.628 57.478 58.100 0.009 0.000 1.056 595 Y CB 1.485 39.936 38.460 -0.016 0.000 1.210 595 Y HN 0.672 nan 8.280 nan 0.000 0.448 596 H N 2.248 121.578 119.070 0.433 0.000 2.928 596 H HA 0.233 4.789 4.556 -0.001 0.000 0.338 596 H C -0.390 174.905 175.328 -0.055 0.000 1.047 596 H CA 0.468 56.567 56.048 0.085 0.000 1.435 596 H CB 0.846 30.566 29.762 -0.070 0.000 1.428 596 H HN 0.614 nan 8.280 nan 0.000 0.590 597 T N 2.365 116.817 114.554 -0.170 0.000 2.916 597 T HA 0.291 4.640 4.350 -0.001 0.000 0.305 597 T C -0.516 173.879 174.700 -0.509 0.000 1.119 597 T CA -0.663 61.160 62.100 -0.462 0.000 1.008 597 T CB 2.436 70.757 68.868 -0.912 0.000 1.129 597 T HN 0.347 nan 8.240 nan 0.000 0.480 598 V N 1.991 121.749 119.914 -0.260 0.000 2.513 598 V HA 0.739 4.858 4.120 -0.001 0.000 0.299 598 V C 0.104 176.275 176.094 0.128 0.000 1.035 598 V CA -0.476 61.792 62.300 -0.053 0.000 0.889 598 V CB 1.868 33.683 31.823 -0.012 0.000 0.988 598 V HN 0.988 nan 8.190 nan 0.000 0.440 599 S N 5.823 121.722 115.700 0.333 0.000 2.548 599 S HA 0.426 4.895 4.470 -0.001 0.000 0.277 599 S C 0.178 174.850 174.600 0.120 0.000 1.315 599 S CA -0.453 57.928 58.200 0.301 0.000 1.050 599 S CB 0.487 63.806 63.200 0.198 0.000 0.918 599 S HN 0.714 nan 8.310 nan 0.000 0.497 600 L N 4.660 125.933 121.223 0.083 0.000 3.062 600 L HA 0.435 4.774 4.340 -0.001 0.000 0.255 600 L C 0.909 177.791 176.870 0.020 0.000 1.274 600 L CA -0.145 54.720 54.840 0.042 0.000 1.047 600 L CB -0.626 41.455 42.059 0.035 0.000 1.402 600 L HN 1.023 nan 8.230 nan 0.000 0.550 601 G N -0.040 108.764 108.800 0.006 0.000 2.629 601 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.686 601 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.686 601 G C -1.158 173.714 174.900 -0.047 0.000 1.232 601 G CA -1.016 44.071 45.100 -0.021 0.000 0.803 601 G HN -0.137 nan 8.290 nan 0.000 0.638 602 V N 1.421 121.297 119.914 -0.065 0.000 2.555 602 V HA 0.940 5.059 4.120 -0.001 0.000 0.302 602 V C 1.046 177.110 176.094 -0.050 0.000 1.038 602 V CA 0.594 62.843 62.300 -0.085 0.000 0.887 602 V CB 1.384 33.129 31.823 -0.130 0.000 0.991 602 V HN 1.905 nan 8.190 nan 0.000 0.434 603 G N 2.184 110.961 108.800 -0.038 0.000 3.086 603 G HA2 0.689 4.648 3.960 -0.001 0.000 0.282 603 G HA3 0.689 4.648 3.960 -0.001 0.000 0.282 603 G C -0.234 174.655 174.900 -0.019 0.000 1.343 603 G CA 0.027 45.115 45.100 -0.020 0.000 0.895 603 G HN 0.753 nan 8.290 nan 0.000 0.557 604 T N -1.850 112.698 114.554 -0.010 0.000 2.816 604 T HA 0.348 4.697 4.350 -0.001 0.000 0.282 604 T C 0.572 175.277 174.700 0.009 0.000 0.993 604 T CA 0.457 62.549 62.100 -0.014 0.000 0.994 604 T CB 1.538 70.395 68.868 -0.019 0.000 1.025 604 T HN 0.535 nan 8.240 nan 0.000 0.529 605 D N -0.749 119.648 120.400 -0.004 0.000 2.328 605 D HA -0.060 4.580 4.640 -0.001 0.000 0.221 605 D C 1.377 177.696 176.300 0.032 0.000 1.072 605 D CA 0.012 54.036 54.000 0.041 0.000 0.850 605 D CB -0.291 40.475 40.800 -0.056 0.000 0.922 605 D HN 0.916 nan 8.370 nan 0.000 0.516 606 E N 1.305 121.491 120.200 -0.024 0.000 2.160 606 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 606 E C 0.943 177.467 176.600 -0.126 0.000 0.991 606 E CA 0.985 57.350 56.400 -0.058 0.000 0.810 606 E CB -0.818 28.849 29.700 -0.055 0.000 0.742 606 E HN 0.348 nan 8.360 nan 0.000 0.466 607 N N -0.555 117.986 118.700 -0.265 0.000 2.571 607 N HA -0.044 4.695 4.740 -0.001 0.000 0.189 607 N C -0.489 174.653 175.510 -0.613 0.000 1.154 607 N CA 0.297 53.047 53.050 -0.500 0.000 0.907 607 N CB 0.075 38.121 38.487 -0.735 0.000 0.977 607 N HN 0.240 nan 8.380 nan 0.000 0.449 608 Y N 0.387 120.673 120.300 -0.023 0.000 2.658 608 Y HA 0.353 4.902 4.550 -0.001 0.000 0.362 608 Y C -2.359 173.534 175.900 -0.011 0.000 1.017 608 Y CA -2.400 55.691 58.100 -0.016 0.000 1.134 608 Y CB 0.511 38.958 38.460 -0.022 0.000 1.144 608 Y HN -0.111 nan 8.280 nan 0.000 0.655 609 P HA -0.078 nan 4.420 nan 0.000 0.265 609 P C 0.746 178.095 177.300 0.081 0.000 1.187 609 P CA -0.077 63.059 63.100 0.060 0.000 0.766 609 P CB 1.141 32.862 31.700 0.035 0.000 0.820 610 L N 1.949 123.215 121.223 0.071 0.000 2.109 610 L HA 0.123 4.462 4.340 -0.001 0.000 0.207 610 L C 1.333 178.250 176.870 0.078 0.000 1.086 610 L CA 2.517 57.411 54.840 0.090 0.000 0.760 610 L CB -1.257 40.855 42.059 0.089 0.000 0.910 610 L HN 0.811 nan 8.230 nan 0.000 0.437 611 G N -2.197 106.637 108.800 0.058 0.000 2.217 611 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.126 611 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.126 611 G C -0.326 174.595 174.900 0.035 0.000 1.293 611 G CA 0.042 45.170 45.100 0.046 0.000 1.219 611 G HN 0.319 nan 8.290 nan 0.000 0.477 612 T N -0.449 114.123 114.554 0.030 0.000 2.762 612 T HA 0.800 5.149 4.350 -0.001 0.000 0.272 612 T C 0.640 175.354 174.700 0.024 0.000 0.982 612 T CA 1.808 63.927 62.100 0.030 0.000 1.013 612 T CB 0.924 69.809 68.868 0.028 0.000 1.309 612 T HN 3.015 nan 8.240 nan 0.000 0.572 616 L N 0.593 121.825 121.223 0.014 0.000 0.607 616 L HA 0.053 4.393 4.340 -0.001 0.000 0.357 616 L C -1.674 175.178 176.870 -0.030 0.000 1.004 616 L CA 0.235 55.074 54.840 -0.002 0.000 1.222 616 L CB -0.432 41.623 42.059 -0.006 0.000 0.163 616 L HN 0.591 nan 8.230 nan 0.000 0.130 617 F N 6.913 126.712 119.950 -0.251 0.000 2.518 617 F HA 0.822 5.348 4.527 -0.000 0.000 0.323 617 F C -2.146 173.113 175.800 -0.903 0.000 1.129 617 F CA -1.855 55.872 58.000 -0.454 0.000 0.920 617 F CB 1.653 40.420 39.000 -0.387 0.000 1.160 617 F HN 0.491 nan 8.300 nan 0.000 0.440 618 P HA 0.195 nan 4.420 nan 0.000 0.272 618 P C -2.669 174.172 177.300 -0.765 0.000 1.223 618 P CA -1.087 60.991 63.100 -1.703 0.000 0.784 618 P CB -0.018 30.804 31.700 -1.463 0.000 0.923 619 P HA 0.042 nan 4.420 nan 0.000 0.272 619 P C 0.926 178.159 177.300 -0.112 0.000 1.230 619 P CA -0.216 62.751 63.100 -0.221 0.000 0.788 619 P CB 0.624 32.237 31.700 -0.145 0.000 0.949 620 I N 1.855 122.401 120.570 -0.039 0.000 2.248 620 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 620 I C 2.000 178.136 176.117 0.032 0.000 1.107 620 I CA 1.737 63.045 61.300 0.014 0.000 1.373 620 I CB -0.785 37.228 38.000 0.021 0.000 1.055 620 I HN 0.419 nan 8.210 nan 0.000 0.418 621 E N -0.425 119.785 120.200 0.018 0.000 2.338 621 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 621 E C 1.569 178.204 176.600 0.058 0.000 1.007 621 E CA 0.812 57.232 56.400 0.032 0.000 0.849 621 E CB -0.522 29.191 29.700 0.021 0.000 0.774 621 E HN 0.445 nan 8.360 nan 0.000 0.506 622 M N 0.795 120.436 119.600 0.068 0.000 2.431 622 M HA 0.328 4.807 4.480 -0.001 0.000 0.237 622 M C 0.420 176.883 176.300 0.272 0.000 1.130 622 M CA 0.018 55.414 55.300 0.160 0.000 1.002 622 M CB 0.043 32.728 32.600 0.142 0.000 1.524 622 M HN -0.003 nan 8.290 nan 0.000 0.482 623 I N -0.322 120.371 120.570 0.205 0.000 2.404 623 I HA 0.182 4.351 4.170 -0.001 0.000 0.293 623 I C 0.540 176.758 176.117 0.169 0.000 0.992 623 I CA -0.643 60.817 61.300 0.266 0.000 1.149 623 I CB 1.984 40.139 38.000 0.259 0.000 1.315 623 I HN -0.093 nan 8.210 nan 0.000 0.446 624 S N 7.129 122.927 115.700 0.162 0.000 2.549 624 S HA 0.246 4.715 4.470 -0.001 0.000 0.279 624 S C -1.113 173.529 174.600 0.070 0.000 1.321 624 S CA -1.082 57.172 58.200 0.088 0.000 1.054 624 S CB 0.758 63.998 63.200 0.067 0.000 0.899 624 S HN 0.488 nan 8.310 nan 0.000 0.497 625 P HA 0.144 nan 4.420 nan 0.000 0.229 625 P C -0.220 177.093 177.300 0.022 0.000 1.160 625 P CA 0.504 63.624 63.100 0.033 0.000 0.777 625 P CB 0.043 31.758 31.700 0.025 0.000 0.814 626 I N 0.296 120.879 120.570 0.022 0.000 2.509 626 I HA 0.154 4.324 4.170 -0.001 0.000 0.293 626 I C 0.909 177.037 176.117 0.018 0.000 1.020 626 I CA -0.719 60.589 61.300 0.014 0.000 1.088 626 I CB 1.601 39.605 38.000 0.008 0.000 1.267 626 I HN -0.118 nan 8.210 nan 0.000 0.430 627 S N 3.056 118.763 115.700 0.012 0.000 2.900 627 S HA 0.187 4.657 4.470 -0.001 0.000 0.253 627 S C 1.111 175.717 174.600 0.011 0.000 1.029 627 S CA -0.448 57.762 58.200 0.016 0.000 1.096 627 S CB 0.250 63.454 63.200 0.006 0.000 1.067 627 S HN 0.608 nan 8.310 nan 0.000 0.610 628 K N 2.030 122.434 120.400 0.007 0.000 2.097 628 K HA 0.097 4.417 4.320 -0.001 0.000 0.206 628 K C 0.200 176.806 176.600 0.009 0.000 1.049 628 K CA 0.969 57.259 56.287 0.004 0.000 0.933 628 K CB 0.027 32.529 32.500 0.002 0.000 0.717 628 K HN 0.458 nan 8.250 nan 0.000 0.442 629 N N 0.915 119.623 118.700 0.013 0.000 2.405 629 N HA 0.169 4.908 4.740 -0.001 0.000 0.299 629 N C -1.410 174.120 175.510 0.033 0.000 1.075 629 N CA -0.442 52.619 53.050 0.018 0.000 0.884 629 N CB 1.669 40.163 38.487 0.011 0.000 1.194 629 N HN 0.251 nan 8.380 nan 0.000 0.491 630 N N -1.110 117.619 118.700 0.049 0.000 3.521 630 N HA 0.049 4.789 4.740 -0.001 0.000 0.228 630 N C -0.228 175.352 175.510 0.117 0.000 1.328 630 N CA -0.575 52.530 53.050 0.092 0.000 0.907 630 N CB 0.950 39.505 38.487 0.114 0.000 1.487 630 N HN 0.148 nan 8.380 nan 0.000 0.503 631 E N 0.264 120.579 120.200 0.192 0.000 2.152 631 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 631 E C 1.752 178.502 176.600 0.250 0.000 0.983 631 E CA 1.342 57.882 56.400 0.233 0.000 0.818 631 E CB -0.376 29.502 29.700 0.297 0.000 0.758 631 E HN 0.682 nan 8.360 nan 0.000 0.467 632 A N 2.216 125.185 122.820 0.247 0.000 1.948 632 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 632 A C 2.316 179.823 177.584 -0.129 0.000 1.177 632 A CA 2.116 54.092 52.037 -0.102 0.000 0.636 632 A CB -0.778 18.041 19.000 -0.302 0.000 0.815 632 A HN 0.408 nan 8.150 nan 0.000 0.449 633 M N -0.514 119.062 119.600 -0.040 0.000 2.296 633 M HA -0.082 4.398 4.480 -0.001 0.000 0.265 633 M C 1.852 178.138 176.300 -0.024 0.000 1.064 633 M CA 2.167 57.442 55.300 -0.042 0.000 1.109 633 M CB -1.088 31.502 32.600 -0.016 0.000 1.396 633 M HN 0.419 nan 8.290 nan 0.000 0.430 634 T N -1.682 112.876 114.554 0.007 0.000 2.925 634 T HA 0.065 4.415 4.350 -0.001 0.000 0.245 634 T C 1.829 176.540 174.700 0.018 0.000 1.025 634 T CA 0.584 62.695 62.100 0.018 0.000 1.149 634 T CB -0.476 68.414 68.868 0.037 0.000 0.866 634 T HN 0.543 nan 8.240 nan 0.000 0.437 635 Q N 0.750 120.579 119.800 0.049 0.000 2.364 635 Q HA 0.229 4.569 4.340 -0.001 0.000 0.207 635 Q C 1.113 177.079 176.000 -0.056 0.000 0.970 635 Q CA 0.713 56.560 55.803 0.073 0.000 0.888 635 Q CB -0.173 28.717 28.738 0.253 0.000 0.951 635 Q HN 0.514 nan 8.270 nan 0.000 0.469 636 L N 1.256 122.366 121.223 -0.189 0.000 3.289 636 L HA 0.196 4.535 4.340 -0.001 0.000 0.291 636 L C -0.023 176.744 176.870 -0.171 0.000 1.279 636 L CA -0.506 54.146 54.840 -0.314 0.000 1.025 636 L CB 0.338 41.986 42.059 -0.686 0.000 1.413 636 L HN 0.039 nan 8.230 nan 0.000 0.593 637 K N -0.029 120.322 120.400 -0.081 0.000 2.397 637 K HA -0.044 4.275 4.320 -0.001 0.000 0.265 637 K C 0.158 176.752 176.600 -0.010 0.000 0.982 637 K CA -0.396 55.867 56.287 -0.040 0.000 0.931 637 K CB 0.522 33.012 32.500 -0.016 0.000 0.943 637 K HN -0.006 nan 8.250 nan 0.000 0.501 638 N N 0.362 119.060 118.700 -0.003 0.000 2.217 638 N HA -0.032 4.707 4.740 -0.001 0.000 0.268 638 N C 0.899 176.427 175.510 0.029 0.000 1.290 638 N CA 1.980 55.041 53.050 0.017 0.000 0.831 638 N CB 0.026 38.519 38.487 0.010 0.000 1.057 638 N HN 0.855 nan 8.380 nan 0.000 0.481 639 G N 1.407 110.234 108.800 0.046 0.000 2.213 639 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 639 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 639 G C 0.203 175.143 174.900 0.068 0.000 0.991 639 G CA 0.278 45.405 45.100 0.045 0.000 0.629 639 G HN 0.734 nan 8.290 nan 0.000 0.517 640 T N 2.301 116.915 114.554 0.100 0.000 2.888 640 T HA 0.412 4.762 4.350 -0.001 0.000 0.301 640 T C 0.489 175.327 174.700 0.229 0.000 1.001 640 T CA 0.410 62.598 62.100 0.147 0.000 1.147 640 T CB 0.935 69.886 68.868 0.139 0.000 0.931 640 T HN 0.382 nan 8.240 nan 0.000 0.541 641 K N 3.416 123.915 120.400 0.165 0.000 2.258 641 K HA 0.512 4.832 4.320 -0.001 0.000 0.284 641 K C -0.243 176.512 176.600 0.258 0.000 1.051 641 K CA -0.393 55.968 56.287 0.122 0.000 0.923 641 K CB 0.495 33.012 32.500 0.028 0.000 1.046 641 K HN 0.623 nan 8.250 nan 0.000 0.474 642 F N -1.168 118.849 119.950 0.112 0.000 2.894 642 F HA 0.699 5.226 4.527 -0.000 0.000 0.332 642 F C -1.228 174.700 175.800 0.213 0.000 1.192 642 F CA -1.406 56.688 58.000 0.157 0.000 0.980 642 F CB 0.759 39.841 39.000 0.137 0.000 1.448 642 F HN 0.038 nan 8.300 nan 0.000 0.514 643 V N 2.118 122.285 119.914 0.422 0.000 2.540 643 V HA 0.533 4.652 4.120 -0.001 0.000 0.302 643 V C -0.916 175.389 176.094 0.350 0.000 1.035 643 V CA -0.692 61.800 62.300 0.320 0.000 0.873 643 V CB 1.636 33.672 31.823 0.356 0.000 0.992 643 V HN 0.813 nan 8.190 nan 0.000 0.428 644 L N 4.939 126.297 121.223 0.226 0.000 2.329 644 L HA 0.651 4.990 4.340 -0.001 0.000 0.279 644 L C -0.454 176.540 176.870 0.206 0.000 1.014 644 L CA -0.337 54.638 54.840 0.225 0.000 0.814 644 L CB 1.418 43.552 42.059 0.125 0.000 1.257 644 L HN 0.591 nan 8.230 nan 0.000 0.424 645 K N 6.104 126.594 120.400 0.151 0.000 2.376 645 K HA 0.598 4.918 4.320 -0.001 0.000 0.257 645 K C -1.481 175.146 176.600 0.045 0.000 0.939 645 K CA -0.526 55.806 56.287 0.074 0.000 0.809 645 K CB 2.219 34.709 32.500 -0.016 0.000 1.121 645 K HN 0.508 nan 8.250 nan 0.000 0.425 646 L N 2.993 124.256 121.223 0.067 0.000 2.362 646 L HA 0.451 4.791 4.340 -0.001 0.000 0.271 646 L C -0.698 176.183 176.870 0.017 0.000 1.002 646 L CA -1.154 53.727 54.840 0.068 0.000 0.818 646 L CB 1.223 43.345 42.059 0.105 0.000 1.298 646 L HN 0.524 nan 8.230 nan 0.000 0.420 647 Y N 2.236 122.609 120.300 0.122 0.000 2.511 647 Y HA 0.068 4.618 4.550 -0.001 0.000 0.332 647 Y C 0.709 176.643 175.900 0.057 0.000 1.177 647 Y CA 0.072 58.211 58.100 0.064 0.000 1.422 647 Y CB 0.599 39.086 38.460 0.046 0.000 1.271 647 Y HN 0.423 nan 8.280 nan 0.000 0.550 648 K N 2.947 123.471 120.400 0.207 0.000 2.149 648 K HA 0.166 4.485 4.320 -0.001 0.000 0.245 648 K C 0.119 176.783 176.600 0.107 0.000 1.024 648 K CA -0.729 55.631 56.287 0.122 0.000 0.899 648 K CB 0.561 33.104 32.500 0.072 0.000 1.038 648 K HN 0.558 nan 8.250 nan 0.000 0.496 653 Q N 1.389 121.142 119.800 -0.078 0.000 2.435 653 Q HA -0.020 4.320 4.340 -0.001 0.000 0.207 653 Q C 1.326 177.261 176.000 -0.108 0.000 0.956 653 Q CA 0.616 56.375 55.803 -0.074 0.000 0.917 653 Q CB 0.349 29.057 28.738 -0.050 0.000 0.997 653 Q HN 0.442 nan 8.270 nan 0.000 0.497 654 Q N 0.006 119.713 119.800 -0.155 0.000 2.331 654 Q HA 0.104 4.444 4.340 -0.001 0.000 0.203 654 Q C 0.398 176.243 176.000 -0.258 0.000 0.944 654 Q CA 0.334 56.028 55.803 -0.183 0.000 0.892 654 Q CB 0.244 28.875 28.738 -0.179 0.000 0.983 654 Q HN 0.253 nan 8.270 nan 0.000 0.482 655 A N 1.726 124.331 122.820 -0.359 0.000 2.425 655 A HA 0.355 4.674 4.320 -0.001 0.000 0.249 655 A C 0.249 177.741 177.584 -0.154 0.000 1.084 655 A CA 0.059 51.850 52.037 -0.409 0.000 0.781 655 A CB 0.353 19.004 19.000 -0.581 0.000 1.019 655 A HN 0.239 nan 8.150 nan 0.000 0.490 656 S N 1.127 116.768 115.700 -0.098 0.000 2.618 656 S HA 0.521 4.990 4.470 -0.001 0.000 0.277 656 S C 0.726 175.402 174.600 0.127 0.000 1.138 656 S CA -0.397 57.797 58.200 -0.011 0.000 0.844 656 S CB 1.399 64.543 63.200 -0.094 0.000 1.127 656 S HN 0.866 nan 8.310 nan 0.000 0.474 657 R N 0.682 121.246 120.500 0.107 0.000 2.113 657 R HA -0.190 4.149 4.340 -0.001 0.000 0.244 657 R C 1.344 177.751 176.300 0.177 0.000 1.142 657 R CA 2.427 58.632 56.100 0.175 0.000 0.953 657 R CB -0.576 29.758 30.300 0.057 0.000 0.860 657 R HN 0.798 nan 8.270 nan 0.000 0.438 658 E N 0.366 120.453 120.200 -0.189 0.000 2.110 658 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 658 E C 1.837 178.380 176.600 -0.095 0.000 0.988 658 E CA 1.051 57.148 56.400 -0.506 0.000 0.804 658 E CB -0.162 29.037 29.700 -0.834 0.000 0.745 658 E HN 0.244 nan 8.360 nan 0.000 0.458 659 L N -0.512 120.675 121.223 -0.059 0.000 2.093 659 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 659 L C 1.795 178.656 176.870 -0.016 0.000 1.085 659 L CA 1.492 56.293 54.840 -0.065 0.000 0.755 659 L CB -0.603 41.350 42.059 -0.177 0.000 0.904 659 L HN 0.212 nan 8.230 nan 0.000 0.435 660 Y N -1.577 118.746 120.300 0.038 0.000 2.128 660 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 660 Y C 2.309 178.139 175.900 -0.117 0.000 1.154 660 Y CA 1.877 59.953 58.100 -0.040 0.000 1.149 660 Y CB -0.703 37.657 38.460 -0.168 0.000 0.976 660 Y HN 0.047 nan 8.280 nan 0.000 0.505 661 F N -0.099 119.929 119.950 0.130 0.000 2.134 661 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 661 F C 2.344 178.273 175.800 0.216 0.000 1.097 661 F CA 1.538 59.580 58.000 0.070 0.000 1.264 661 F CB -0.664 38.243 39.000 -0.155 0.000 1.001 661 F HN 0.041 nan 8.300 nan 0.000 0.479 662 E N -0.033 120.339 120.200 0.286 0.000 2.097 662 E HA -0.292 4.058 4.350 -0.001 0.000 0.196 662 E C 1.735 178.405 176.600 0.116 0.000 1.000 662 E CA 1.681 58.160 56.400 0.132 0.000 0.804 662 E CB -0.235 29.483 29.700 0.030 0.000 0.740 662 E HN 0.341 nan 8.360 nan 0.000 0.454 663 D N -0.467 120.003 120.400 0.117 0.000 2.117 663 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 663 D C 1.854 178.228 176.300 0.123 0.000 0.982 663 D CA 0.690 54.752 54.000 0.104 0.000 0.828 663 D CB 0.188 41.031 40.800 0.071 0.000 0.967 663 D HN -0.042 nan 8.370 nan 0.000 0.464 664 V N 0.351 120.369 119.914 0.174 0.000 2.379 664 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 664 V C 2.442 178.617 176.094 0.135 0.000 1.044 664 V CA 1.600 64.016 62.300 0.192 0.000 1.036 664 V CB -0.484 31.522 31.823 0.306 0.000 0.664 664 V HN 0.226 nan 8.190 nan 0.000 0.453 665 K N -0.086 120.386 120.400 0.119 0.000 2.063 665 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 665 K C 2.260 178.853 176.600 -0.012 0.000 1.048 665 K CA 2.240 58.417 56.287 -0.183 0.000 0.928 665 K CB -0.234 32.033 32.500 -0.387 0.000 0.713 665 K HN 0.414 nan 8.250 nan 0.000 0.442 666 M N 0.919 120.575 119.600 0.093 0.000 2.080 666 M HA -0.288 4.192 4.480 -0.001 0.000 0.260 666 M C 2.329 178.669 176.300 0.067 0.000 1.068 666 M CA 2.017 57.434 55.300 0.195 0.000 1.109 666 M CB -0.135 32.609 32.600 0.240 0.000 1.342 666 M HN 0.256 nan 8.290 nan 0.000 0.405 667 Q N -0.232 119.588 119.800 0.032 0.000 2.124 667 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 667 Q C 1.870 177.848 176.000 -0.038 0.000 0.977 667 Q CA 1.963 57.749 55.803 -0.029 0.000 0.850 667 Q CB 0.004 28.753 28.738 0.019 0.000 0.901 667 Q HN 0.515 nan 8.270 nan 0.000 0.429 668 M N -0.596 119.015 119.600 0.019 0.000 2.175 668 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 668 M C 2.136 178.487 176.300 0.084 0.000 1.063 668 M CA 0.883 56.215 55.300 0.054 0.000 1.119 668 M CB -0.700 31.983 32.600 0.138 0.000 1.377 668 M HN 0.151 nan 8.290 nan 0.000 0.415 669 V N -0.126 119.856 119.914 0.113 0.000 2.343 669 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 669 V C 2.561 178.766 176.094 0.185 0.000 1.051 669 V CA 1.630 64.036 62.300 0.176 0.000 1.036 669 V CB -0.754 31.227 31.823 0.264 0.000 0.654 669 V HN 0.496 nan 8.190 nan 0.000 0.451 670 C N -0.538 118.750 119.300 -0.021 0.000 2.425 670 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 670 C C 2.891 177.778 174.990 -0.172 0.000 1.280 670 C CA 1.197 60.052 59.018 -0.272 0.000 1.744 670 C CB -1.175 25.975 27.740 -0.983 0.000 1.989 670 C HN 0.556 nan 8.230 nan 0.000 0.491 671 R N 1.148 121.609 120.500 -0.065 0.000 2.091 671 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 671 R C 1.630 178.054 176.300 0.206 0.000 1.136 671 R CA 2.072 58.288 56.100 0.193 0.000 0.959 671 R CB -0.361 30.015 30.300 0.127 0.000 0.856 671 R HN 0.447 nan 8.270 nan 0.000 0.437 672 D N -0.715 119.762 120.400 0.128 0.000 2.144 672 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 672 D C 1.519 177.867 176.300 0.081 0.000 0.984 672 D CA 1.116 55.146 54.000 0.051 0.000 0.834 672 D CB -0.328 40.440 40.800 -0.054 0.000 0.955 672 D HN 0.347 nan 8.370 nan 0.000 0.465 673 W N 1.364 122.793 121.300 0.216 0.000 2.363 673 W HA -0.024 4.637 4.660 0.001 0.000 0.296 673 W C 2.544 179.401 176.519 0.564 0.000 1.212 673 W CA 1.326 58.890 57.345 0.364 0.000 1.260 673 W CB -0.572 29.076 29.460 0.314 0.000 1.131 673 W HN 0.015 nan 8.180 nan 0.000 0.530 674 G N 0.387 109.615 108.800 0.714 0.000 2.446 674 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 674 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 674 G C 1.441 176.547 174.900 0.342 0.000 1.168 674 G CA 1.440 46.811 45.100 0.452 0.000 0.771 674 G HN 0.165 nan 8.290 nan 0.000 0.551 675 N N 0.509 119.364 118.700 0.259 0.000 2.120 675 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 675 N C 1.998 177.606 175.510 0.165 0.000 1.024 675 N CA 1.219 54.367 53.050 0.163 0.000 0.852 675 N CB -0.316 38.228 38.487 0.095 0.000 1.003 675 N HN 0.435 nan 8.380 nan 0.000 0.424 676 K N -0.009 120.515 120.400 0.207 0.000 2.057 676 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 676 K C 2.021 178.792 176.600 0.285 0.000 1.050 676 K CA 0.708 57.127 56.287 0.220 0.000 0.935 676 K CB -0.231 32.364 32.500 0.159 0.000 0.715 676 K HN 0.032 nan 8.250 nan 0.000 0.439 677 F N 2.538 122.555 119.950 0.112 0.000 2.046 677 F HA -0.283 4.243 4.527 -0.001 0.000 0.297 677 F C 1.760 177.462 175.800 -0.163 0.000 1.123 677 F CA 1.903 59.701 58.000 -0.336 0.000 1.199 677 F CB -0.422 38.529 39.000 -0.081 0.000 0.972 677 F HN 0.143 nan 8.300 nan 0.000 0.474 678 N N 0.510 119.283 118.700 0.121 0.000 2.192 678 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 678 N C 1.738 177.214 175.510 -0.057 0.000 1.013 678 N CA 1.562 54.622 53.050 0.017 0.000 0.863 678 N CB -0.686 37.853 38.487 0.088 0.000 0.990 678 N HN 0.561 nan 8.380 nan 0.000 0.430 679 Q N 0.101 119.889 119.800 -0.020 0.000 2.291 679 Q HA 0.002 4.342 4.340 -0.001 0.000 0.206 679 Q C 0.953 176.925 176.000 -0.046 0.000 0.976 679 Q CA 0.762 56.556 55.803 -0.015 0.000 0.875 679 Q CB 0.173 28.926 28.738 0.025 0.000 0.927 679 Q HN 0.262 nan 8.270 nan 0.000 0.450 680 K N 0.287 120.617 120.400 -0.116 0.000 2.444 680 K HA 0.024 4.343 4.320 -0.001 0.000 0.193 680 K C -0.076 176.430 176.600 -0.156 0.000 1.024 680 K CA 0.165 56.381 56.287 -0.119 0.000 1.077 680 K CB 0.569 32.990 32.500 -0.132 0.000 0.833 680 K HN -0.037 nan 8.250 nan 0.000 0.517 681 K N 1.052 121.351 120.400 -0.168 0.000 3.353 681 K HA -0.093 4.226 4.320 -0.001 0.000 0.272 681 K C -2.482 174.028 176.600 -0.149 0.000 1.071 681 K CA 0.206 56.417 56.287 -0.126 0.000 0.789 681 K CB -1.664 30.794 32.500 -0.070 0.000 1.325 681 K HN 0.323 nan 8.250 nan 0.000 0.464 682 P HA 0.248 nan 4.420 nan 0.000 0.278 682 P C -1.710 175.555 177.300 -0.058 0.000 1.258 682 P CA -1.256 61.730 63.100 -0.191 0.000 0.811 682 P CB 0.556 32.030 31.700 -0.376 0.000 1.063 683 P HA -0.089 nan 4.420 nan 0.000 0.216 683 P C 0.026 177.343 177.300 0.028 0.000 1.153 683 P CA 1.803 64.910 63.100 0.012 0.000 0.858 683 P CB 0.160 31.877 31.700 0.029 0.000 0.789 684 K N 0.206 120.645 120.400 0.066 0.000 2.450 684 K HA 0.281 4.601 4.320 -0.001 0.000 0.257 684 K C -0.199 176.482 176.600 0.136 0.000 0.953 684 K CA -0.619 55.713 56.287 0.076 0.000 0.844 684 K CB 1.957 34.502 32.500 0.075 0.000 1.103 684 K HN -0.044 nan 8.250 nan 0.000 0.429 685 K N 2.361 122.811 120.400 0.084 0.000 2.336 685 K HA 0.214 4.533 4.320 -0.001 0.000 0.262 685 K C 0.473 177.126 176.600 0.088 0.000 0.992 685 K CA 0.033 56.386 56.287 0.109 0.000 0.927 685 K CB 0.422 32.949 32.500 0.044 0.000 0.956 685 K HN 0.568 nan 8.250 nan 0.000 0.495 686 I N -2.290 118.332 120.570 0.087 0.000 3.002 686 I HA 0.558 4.727 4.170 -0.001 0.000 0.310 686 I C -1.151 174.901 176.117 -0.108 0.000 1.087 686 I CA -0.675 60.585 61.300 -0.066 0.000 1.017 686 I CB 2.349 40.192 38.000 -0.263 0.000 1.226 686 I HN 0.625 nan 8.210 nan 0.000 0.443 687 E N 2.711 122.780 120.200 -0.218 0.000 2.347 687 E HA 0.419 4.768 4.350 -0.001 0.000 0.285 687 E C -2.121 174.329 176.600 -0.251 0.000 0.925 687 E CA -0.592 55.719 56.400 -0.147 0.000 0.779 687 E CB 1.676 31.324 29.700 -0.088 0.000 1.233 687 E HN 0.571 nan 8.360 nan 0.000 0.414 688 F N 3.503 123.461 119.950 0.013 0.000 2.408 688 F HA 0.355 4.881 4.527 -0.001 0.000 0.344 688 F C 0.563 176.367 175.800 0.007 0.000 1.112 688 F CA -0.597 57.421 58.000 0.031 0.000 1.096 688 F CB 0.870 39.895 39.000 0.041 0.000 1.129 688 F HN 0.317 nan 8.300 nan 0.000 0.486 689 L N 4.193 125.521 121.223 0.175 0.000 2.483 689 L HA 0.023 4.362 4.340 -0.001 0.000 0.276 689 L C 0.585 177.471 176.870 0.028 0.000 1.213 689 L CA -0.366 54.532 54.840 0.097 0.000 0.843 689 L CB 0.202 42.332 42.059 0.117 0.000 1.107 689 L HN 0.478 nan 8.230 nan 0.000 0.487 690 M N 1.530 121.066 119.600 -0.108 0.000 2.252 690 M HA 0.036 4.516 4.480 -0.001 0.000 0.321 690 M C 0.210 176.221 176.300 -0.481 0.000 1.070 690 M CA 0.834 55.875 55.300 -0.432 0.000 1.143 690 M CB 0.654 32.770 32.600 -0.805 0.000 1.498 690 M HN 0.625 nan 8.290 nan 0.000 0.445 691 S N 1.523 116.867 115.700 -0.593 0.000 2.595 691 S HA 0.815 5.284 4.470 -0.001 0.000 0.281 691 S C -2.020 172.355 174.600 -0.374 0.000 1.117 691 S CA -0.655 57.362 58.200 -0.305 0.000 0.873 691 S CB 1.328 64.515 63.200 -0.022 0.000 1.108 691 S HN 0.637 nan 8.310 nan 0.000 0.477 692 W N 1.621 123.023 121.300 0.171 0.000 3.107 692 W HA 0.475 5.134 4.660 -0.002 0.000 0.331 692 W C -1.397 175.223 176.519 0.169 0.000 1.204 692 W CA -0.740 56.729 57.345 0.208 0.000 1.184 692 W CB 1.512 31.061 29.460 0.149 0.000 1.421 692 W HN 0.400 nan 8.180 nan 0.000 0.544 693 V N 2.657 122.807 119.914 0.394 0.000 2.465 693 V HA 0.399 4.518 4.120 -0.001 0.000 0.279 693 V C -0.061 176.170 176.094 0.228 0.000 1.045 693 V CA -0.635 61.730 62.300 0.107 0.000 0.938 693 V CB 1.250 32.763 31.823 -0.516 0.000 0.986 693 V HN 0.251 nan 8.190 nan 0.000 0.467 694 V N 4.470 124.459 119.914 0.125 0.000 2.487 694 V HA 0.379 4.498 4.120 -0.001 0.000 0.298 694 V C -0.127 175.988 176.094 0.034 0.000 1.028 694 V CA -0.762 61.608 62.300 0.116 0.000 0.860 694 V CB 1.906 33.786 31.823 0.094 0.000 0.991 694 V HN 0.932 nan 8.190 nan 0.000 0.427 695 E N 5.154 125.400 120.200 0.077 0.000 2.130 695 E HA 0.359 4.709 4.350 -0.001 0.000 0.284 695 E C -0.820 175.762 176.600 -0.030 0.000 1.018 695 E CA -0.420 55.989 56.400 0.016 0.000 0.817 695 E CB 1.491 31.248 29.700 0.095 0.000 1.078 695 E HN 0.522 nan 8.360 nan 0.000 0.396 696 L N 5.481 126.675 121.223 -0.050 0.000 2.395 696 L HA 0.146 4.486 4.340 -0.001 0.000 0.268 696 L C 1.535 178.370 176.870 -0.059 0.000 1.223 696 L CA -0.051 54.757 54.840 -0.053 0.000 1.093 696 L CB -0.484 41.543 42.059 -0.054 0.000 1.349 696 L HN 0.654 nan 8.230 nan 0.000 0.427 697 I N -3.127 117.394 120.570 -0.082 0.000 2.928 697 I HA -0.064 4.106 4.170 -0.001 0.000 0.266 697 I C 0.954 177.036 176.117 -0.058 0.000 1.234 697 I CA 0.843 62.091 61.300 -0.087 0.000 1.483 697 I CB -0.064 37.833 38.000 -0.172 0.000 1.097 697 I HN 0.348 nan 8.210 nan 0.000 0.455 698 D N 1.548 121.918 120.400 -0.051 0.000 2.347 698 D HA 0.073 4.713 4.640 -0.001 0.000 0.213 698 D C 0.656 176.943 176.300 -0.022 0.000 0.985 698 D CA 0.480 54.465 54.000 -0.026 0.000 0.879 698 D CB 0.085 40.872 40.800 -0.021 0.000 0.919 698 D HN 0.407 nan 8.370 nan 0.000 0.526 699 R N 0.466 120.949 120.500 -0.029 0.000 2.349 699 R HA 0.387 4.727 4.340 -0.001 0.000 0.299 699 R C 0.000 176.289 176.300 -0.018 0.000 1.027 699 R CA -0.308 55.777 56.100 -0.026 0.000 0.958 699 R CB 1.403 31.681 30.300 -0.036 0.000 1.047 699 R HN -0.136 nan 8.270 nan 0.000 0.468 700 S N 3.870 119.563 115.700 -0.012 0.000 2.548 700 S HA 0.178 4.648 4.470 -0.001 0.000 0.277 700 S C -2.022 172.575 174.600 -0.005 0.000 1.315 700 S CA -1.085 57.111 58.200 -0.006 0.000 1.050 700 S CB 0.749 63.948 63.200 -0.002 0.000 0.918 700 S HN 0.380 nan 8.310 nan 0.000 0.497 701 P HA 0.127 nan 4.420 nan 0.000 0.266 701 P C 0.082 177.383 177.300 0.002 0.000 1.195 701 P CA -0.095 63.005 63.100 -0.001 0.000 0.768 701 P CB 0.493 32.194 31.700 0.002 0.000 0.838 702 S N 0.971 116.673 115.700 0.004 0.000 2.625 702 S HA 0.070 4.539 4.470 -0.001 0.000 0.258 702 S C 1.743 176.346 174.600 0.005 0.000 1.256 702 S CA 0.262 58.466 58.200 0.006 0.000 0.983 702 S CB -0.164 63.042 63.200 0.010 0.000 1.032 702 S HN 0.558 nan 8.310 nan 0.000 0.572 703 S N 1.833 117.536 115.700 0.005 0.000 2.407 703 S HA -0.239 4.231 4.470 -0.001 0.000 0.235 703 S C 1.300 175.902 174.600 0.003 0.000 1.036 703 S CA 1.854 60.057 58.200 0.004 0.000 1.013 703 S CB -1.121 62.081 63.200 0.003 0.000 0.820 703 S HN 0.844 nan 8.310 nan 0.000 0.476 704 N N 1.627 120.329 118.700 0.003 0.000 2.494 704 N HA 0.204 4.943 4.740 -0.001 0.000 0.182 704 N C 1.376 176.887 175.510 0.002 0.000 1.076 704 N CA 0.920 53.971 53.050 0.001 0.000 0.908 704 N CB -0.959 37.528 38.487 0.001 0.000 0.967 704 N HN 0.713 nan 8.380 nan 0.000 0.449 705 G N -1.309 107.493 108.800 0.003 0.000 2.176 705 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.253 705 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.253 705 G C -0.464 174.439 174.900 0.005 0.000 0.979 705 G CA 0.021 45.124 45.100 0.004 0.000 0.641 705 G HN 0.387 nan 8.290 nan 0.000 0.530 706 Q N 1.287 121.089 119.800 0.004 0.000 2.288 706 Q HA 0.373 4.712 4.340 -0.001 0.000 0.258 706 Q C -1.984 174.015 176.000 -0.001 0.000 0.957 706 Q CA -1.596 54.209 55.803 0.004 0.000 0.919 706 Q CB 1.412 30.154 28.738 0.007 0.000 1.185 706 Q HN 0.351 nan 8.270 nan 0.000 0.408 707 P HA 0.069 nan 4.420 nan 0.000 0.269 707 P C -0.173 177.105 177.300 -0.036 0.000 1.217 707 P CA -0.205 62.886 63.100 -0.014 0.000 0.783 707 P CB 0.704 32.400 31.700 -0.007 0.000 0.898 708 I N 2.115 122.658 120.570 -0.044 0.000 2.396 708 I HA 0.181 4.351 4.170 -0.001 0.000 0.289 708 I C 0.664 176.705 176.117 -0.126 0.000 1.056 708 I CA -0.234 61.029 61.300 -0.062 0.000 1.365 708 I CB -0.397 37.578 38.000 -0.043 0.000 1.407 708 I HN 0.215 nan 8.210 nan 0.000 0.509 709 L N 7.043 128.121 121.223 -0.241 0.000 2.319 709 L HA 0.713 5.053 4.340 -0.001 0.000 0.267 709 L C -0.018 176.627 176.870 -0.374 0.000 1.011 709 L CA -0.114 54.445 54.840 -0.468 0.000 0.818 709 L CB 1.998 43.474 42.059 -0.972 0.000 1.316 709 L HN 0.903 nan 8.230 nan 0.000 0.432 710 C N -1.419 117.736 119.300 -0.241 0.000 3.332 710 C HA 0.936 5.395 4.460 -0.001 0.000 0.329 710 C C -0.455 174.619 174.990 0.140 0.000 1.434 710 C CA -0.707 58.347 59.018 0.061 0.000 1.314 710 C CB 1.312 29.082 27.740 0.050 0.000 1.664 710 C HN 0.892 nan 8.230 nan 0.000 0.457 711 S N 0.579 116.401 115.700 0.204 0.000 2.568 711 S HA 0.877 5.346 4.470 -0.001 0.000 0.302 711 S C -0.620 174.127 174.600 0.246 0.000 1.082 711 S CA -0.519 57.811 58.200 0.216 0.000 1.009 711 S CB 1.301 64.619 63.200 0.197 0.000 1.069 711 S HN 1.666 nan 8.310 nan 0.000 0.500 712 I N -1.322 119.451 120.570 0.338 0.000 2.892 712 I HA 0.895 5.064 4.170 -0.001 0.000 0.306 712 I C -0.847 175.582 176.117 0.519 0.000 1.078 712 I CA -1.024 60.539 61.300 0.439 0.000 1.032 712 I CB 2.206 40.483 38.000 0.461 0.000 1.229 712 I HN 0.997 nan 8.210 nan 0.000 0.435 713 E N 2.259 122.782 120.200 0.538 0.000 2.429 713 E HA 0.570 4.920 4.350 -0.001 0.000 0.280 713 E C -3.156 173.743 176.600 0.500 0.000 1.068 713 E CA -2.079 54.618 56.400 0.495 0.000 0.837 713 E CB 1.499 31.383 29.700 0.308 0.000 1.357 713 E HN 0.278 nan 8.360 nan 0.000 0.455 714 P HA 0.083 nan 4.420 nan 0.000 0.272 714 P C -0.753 176.737 177.300 0.317 0.000 1.230 714 P CA -0.592 62.725 63.100 0.361 0.000 0.788 714 P CB 0.352 32.216 31.700 0.273 0.000 0.949 715 L N 2.700 124.094 121.223 0.284 0.000 2.360 715 L HA 0.211 4.550 4.340 -0.001 0.000 0.276 715 L C -0.868 176.111 176.870 0.181 0.000 1.121 715 L CA 0.210 55.191 54.840 0.234 0.000 0.845 715 L CB -0.554 41.613 42.059 0.181 0.000 1.143 715 L HN 0.173 nan 8.230 nan 0.000 0.452 716 L N 5.962 127.307 121.223 0.203 0.000 2.305 716 L HA 0.435 4.774 4.340 -0.001 0.000 0.281 716 L C -0.488 176.459 176.870 0.129 0.000 1.085 716 L CA -0.629 54.306 54.840 0.158 0.000 0.813 716 L CB 1.443 43.625 42.059 0.206 0.000 1.157 716 L HN 0.355 nan 8.230 nan 0.000 0.436 717 V N 2.994 122.951 119.914 0.073 0.000 2.357 717 V HA 0.899 5.018 4.120 -0.001 0.000 0.284 717 V C 0.488 176.605 176.094 0.038 0.000 1.018 717 V CA 0.065 62.394 62.300 0.049 0.000 0.841 717 V CB 0.764 32.600 31.823 0.022 0.000 0.991 717 V HN 1.047 nan 8.190 nan 0.000 0.437 718 G N 4.290 113.122 108.800 0.054 0.000 2.315 718 G HA2 0.011 3.971 3.960 -0.001 0.000 0.296 718 G HA3 0.011 3.971 3.960 -0.001 0.000 0.296 718 G C -0.910 174.038 174.900 0.080 0.000 1.289 718 G CA -0.696 44.429 45.100 0.043 0.000 0.996 718 G HN 0.695 nan 8.290 nan 0.000 0.487 719 E N -0.264 119.973 120.200 0.061 0.000 2.180 719 E HA 0.476 4.825 4.350 -0.001 0.000 0.283 719 E C -0.831 175.838 176.600 0.114 0.000 1.061 719 E CA -0.632 55.823 56.400 0.092 0.000 0.861 719 E CB 0.436 30.172 29.700 0.058 0.000 1.056 719 E HN 0.400 nan 8.360 nan 0.000 0.407 720 F N 4.784 124.756 119.950 0.037 0.000 2.424 720 F HA 0.268 4.795 4.527 -0.001 0.000 0.356 720 F C -0.282 175.545 175.800 0.045 0.000 1.110 720 F CA -0.093 57.934 58.000 0.044 0.000 1.161 720 F CB 0.406 39.444 39.000 0.063 0.000 1.115 720 F HN 0.270 nan 8.300 nan 0.000 0.507 721 K N 5.514 125.871 120.400 -0.071 0.000 2.371 721 K HA 0.309 4.629 4.320 -0.001 0.000 0.251 721 K C -1.205 175.392 176.600 -0.004 0.000 0.934 721 K CA -1.188 55.121 56.287 0.036 0.000 0.798 721 K CB 2.440 34.946 32.500 0.010 0.000 1.204 721 K HN 0.462 nan 8.250 nan 0.000 0.427 722 K N 2.406 122.874 120.400 0.112 0.000 2.240 722 K HA 0.234 4.553 4.320 -0.001 0.000 0.271 722 K C -0.085 176.559 176.600 0.075 0.000 1.018 722 K CA -0.331 56.021 56.287 0.109 0.000 0.874 722 K CB 0.687 33.285 32.500 0.163 0.000 1.098 722 K HN 0.557 nan 8.250 nan 0.000 0.458 723 N N 2.194 120.928 118.700 0.056 0.000 2.436 723 N HA -0.033 4.706 4.740 -0.001 0.000 0.178 723 N C -0.386 175.163 175.510 0.064 0.000 1.026 723 N CA 0.495 53.575 53.050 0.050 0.000 0.880 723 N CB 0.101 38.605 38.487 0.030 0.000 1.061 723 N HN 0.646 nan 8.380 nan 0.000 0.434 724 N N -0.235 118.509 118.700 0.074 0.000 2.405 724 N HA 0.282 5.021 4.740 -0.001 0.000 0.285 724 N C -0.634 174.937 175.510 0.102 0.000 1.262 724 N CA -0.745 52.366 53.050 0.101 0.000 0.773 724 N CB 1.365 39.948 38.487 0.159 0.000 1.490 724 N HN -0.069 nan 8.380 nan 0.000 0.486 725 S N -0.640 115.130 115.700 0.115 0.000 2.719 725 S HA 0.315 4.784 4.470 -0.001 0.000 0.285 725 S C 0.534 175.224 174.600 0.150 0.000 1.137 725 S CA -0.659 57.617 58.200 0.126 0.000 1.012 725 S CB 0.491 63.771 63.200 0.132 0.000 1.134 725 S HN 0.770 nan 8.310 nan 0.000 0.544 726 N N -0.604 118.200 118.700 0.173 0.000 2.370 726 N HA -0.020 4.719 4.740 -0.001 0.000 0.198 726 N C -0.522 175.254 175.510 0.444 0.000 1.156 726 N CA 0.095 53.296 53.050 0.251 0.000 0.839 726 N CB -0.367 38.227 38.487 0.179 0.000 0.989 726 N HN 0.726 nan 8.380 nan 0.000 0.468 727 Y N -0.396 119.991 120.300 0.146 0.000 2.779 727 Y HA 0.401 4.950 4.550 -0.001 0.000 0.271 727 Y C 0.997 176.933 175.900 0.060 0.000 0.940 727 Y CA -0.158 57.991 58.100 0.083 0.000 1.112 727 Y CB 0.362 38.848 38.460 0.043 0.000 1.200 727 Y HN 0.191 nan 8.280 nan 0.000 0.643 728 G N 0.476 109.271 108.800 -0.007 0.000 2.175 728 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.244 728 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.244 728 G C 0.408 175.278 174.900 -0.050 0.000 0.982 728 G CA -0.019 45.024 45.100 -0.095 0.000 0.641 728 G HN 1.036 nan 8.290 nan 0.000 0.527 729 A N 0.024 122.857 122.820 0.021 0.000 2.450 729 A HA 0.622 4.942 4.320 -0.001 0.000 0.255 729 A C 0.406 178.007 177.584 0.029 0.000 1.096 729 A CA 0.479 52.531 52.037 0.025 0.000 0.778 729 A CB 0.922 19.955 19.000 0.056 0.000 1.031 729 A HN 1.159 nan 8.150 nan 0.000 0.494 730 V N 4.829 124.746 119.914 0.005 0.000 2.293 730 V HA 0.174 4.293 4.120 -0.001 0.000 0.275 730 V C 0.572 176.679 176.094 0.021 0.000 1.021 730 V CA 0.054 62.362 62.300 0.013 0.000 0.815 730 V CB 0.580 32.389 31.823 -0.023 0.000 1.025 730 V HN 0.858 nan 8.190 nan 0.000 0.448 731 L N 3.651 124.897 121.223 0.039 0.000 2.585 731 L HA 0.232 4.571 4.340 -0.001 0.000 0.226 731 L C 1.071 177.963 176.870 0.037 0.000 1.113 731 L CA 0.511 55.375 54.840 0.039 0.000 0.876 731 L CB 0.175 42.267 42.059 0.054 0.000 1.072 731 L HN 0.831 nan 8.230 nan 0.000 0.468 732 T N -5.015 109.560 114.554 0.035 0.000 2.841 732 T HA 0.198 4.547 4.350 -0.001 0.000 0.296 732 T C 0.424 175.140 174.700 0.027 0.000 1.166 732 T CA -0.681 61.438 62.100 0.032 0.000 1.007 732 T CB 1.357 70.247 68.868 0.036 0.000 1.253 732 T HN 0.047 nan 8.240 nan 0.000 0.511 733 N N -0.049 118.665 118.700 0.023 0.000 2.336 733 N HA 0.002 4.741 4.740 -0.001 0.000 0.189 733 N C 0.066 175.593 175.510 0.029 0.000 1.113 733 N CA -0.466 52.596 53.050 0.019 0.000 0.858 733 N CB -0.165 38.329 38.487 0.012 0.000 0.970 733 N HN 0.500 nan 8.380 nan 0.000 0.471 734 R N 0.399 120.922 120.500 0.038 0.000 2.623 734 R HA 0.103 4.442 4.340 -0.001 0.000 0.271 734 R C 0.557 176.896 176.300 0.065 0.000 1.043 734 R CA 0.089 56.218 56.100 0.049 0.000 1.083 734 R CB 0.603 30.935 30.300 0.053 0.000 0.974 734 R HN 0.135 nan 8.270 nan 0.000 0.436 735 S N 0.882 116.629 115.700 0.077 0.000 2.441 735 S HA -0.064 4.405 4.470 -0.001 0.000 0.224 735 S C 1.681 176.370 174.600 0.148 0.000 1.043 735 S CA 0.764 59.027 58.200 0.105 0.000 0.948 735 S CB 0.281 63.539 63.200 0.096 0.000 0.810 735 S HN 0.636 nan 8.310 nan 0.000 0.504 736 T N 3.251 117.886 114.554 0.136 0.000 2.684 736 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 736 T C -0.782 173.965 174.700 0.079 0.000 1.036 736 T CA 1.361 63.556 62.100 0.160 0.000 1.148 736 T CB -1.401 67.554 68.868 0.145 0.000 0.863 736 T HN 0.309 nan 8.240 nan 0.000 0.436 737 P HA -0.055 nan 4.420 nan 0.000 0.217 737 P C 1.752 179.112 177.300 0.101 0.000 1.150 737 P CA 0.985 64.050 63.100 -0.058 0.000 0.832 737 P CB -0.057 31.607 31.700 -0.061 0.000 0.787 738 Q N -0.756 119.158 119.800 0.190 0.000 2.123 738 Q HA 0.008 4.347 4.340 -0.001 0.000 0.199 738 Q C 2.186 178.447 176.000 0.436 0.000 0.966 738 Q CA 1.613 57.626 55.803 0.350 0.000 0.845 738 Q CB -1.276 27.663 28.738 0.335 0.000 0.907 738 Q HN 0.197 nan 8.270 nan 0.000 0.439 739 A N 0.233 123.276 122.820 0.371 0.000 1.968 739 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 739 A C 1.894 179.702 177.584 0.373 0.000 1.169 739 A CA 0.778 53.065 52.037 0.416 0.000 0.638 739 A CB -0.640 18.595 19.000 0.392 0.000 0.812 739 A HN 0.320 nan 8.150 nan 0.000 0.446 740 F N 1.315 121.273 119.950 0.013 0.000 2.113 740 F HA -0.124 4.402 4.527 -0.001 0.000 0.297 740 F C 2.478 178.244 175.800 -0.057 0.000 1.103 740 F CA 1.779 59.622 58.000 -0.262 0.000 1.248 740 F CB -0.491 38.068 39.000 -0.735 0.000 0.999 740 F HN 0.188 nan 8.300 nan 0.000 0.475 741 S N -0.609 114.969 115.700 -0.203 0.000 2.359 741 S HA -0.328 4.141 4.470 -0.001 0.000 0.223 741 S C 2.016 176.336 174.600 -0.465 0.000 1.039 741 S CA 1.691 59.600 58.200 -0.484 0.000 1.042 741 S CB -0.977 61.934 63.200 -0.481 0.000 0.915 741 S HN 0.699 nan 8.310 nan 0.000 0.439 742 H N -0.497 118.419 119.070 -0.256 0.000 2.319 742 H HA -0.172 4.384 4.556 -0.001 0.000 0.299 742 H C 2.122 177.426 175.328 -0.040 0.000 1.092 742 H CA 1.685 57.648 56.048 -0.140 0.000 1.302 742 H CB -0.255 29.449 29.762 -0.096 0.000 1.373 742 H HN 0.426 nan 8.280 nan 0.000 0.497 743 F N 1.646 121.563 119.950 -0.054 0.000 2.091 743 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 743 F C 2.815 178.494 175.800 -0.202 0.000 1.103 743 F CA 2.278 60.244 58.000 -0.058 0.000 1.228 743 F CB -0.707 38.407 39.000 0.189 0.000 0.984 743 F HN 0.289 nan 8.300 nan 0.000 0.477 744 T N -2.122 112.206 114.554 -0.378 0.000 2.788 744 T HA -0.292 4.057 4.350 -0.001 0.000 0.268 744 T C 1.845 176.117 174.700 -0.713 0.000 1.044 744 T CA 1.561 63.100 62.100 -0.935 0.000 1.139 744 T CB -1.278 66.807 68.868 -1.304 0.000 0.867 744 T HN 0.503 nan 8.240 nan 0.000 0.454 745 Y N 2.068 122.053 120.300 -0.525 0.000 2.163 745 Y HA 0.056 4.605 4.550 -0.001 0.000 0.288 745 Y C 2.574 178.340 175.900 -0.222 0.000 1.136 745 Y CA 1.572 59.461 58.100 -0.352 0.000 1.147 745 Y CB -0.416 37.879 38.460 -0.274 0.000 0.987 745 Y HN 0.409 nan 8.280 nan 0.000 0.509 746 E N -0.658 119.425 120.200 -0.194 0.000 2.046 746 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 746 E C 1.970 178.401 176.600 -0.281 0.000 0.982 746 E CA 1.018 57.279 56.400 -0.231 0.000 0.800 746 E CB -0.200 29.436 29.700 -0.107 0.000 0.756 746 E HN 0.349 nan 8.360 nan 0.000 0.449 747 L N 1.350 122.358 121.223 -0.358 0.000 2.291 747 L HA -0.042 4.297 4.340 -0.001 0.000 0.214 747 L C 2.348 179.210 176.870 -0.012 0.000 1.120 747 L CA 1.522 56.206 54.840 -0.260 0.000 0.799 747 L CB -0.803 40.952 42.059 -0.508 0.000 0.925 747 L HN 0.266 nan 8.230 nan 0.000 0.446 748 S N -1.569 114.093 115.700 -0.062 0.000 2.631 748 S HA -0.011 4.458 4.470 -0.001 0.000 0.217 748 S C 0.798 175.342 174.600 -0.093 0.000 0.958 748 S CA -0.286 57.935 58.200 0.035 0.000 0.920 748 S CB -0.399 62.742 63.200 -0.099 0.000 0.776 748 S HN 0.455 nan 8.310 nan 0.000 0.517 749 N N 2.753 121.354 118.700 -0.165 0.000 2.727 749 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 749 N C -0.304 175.043 175.510 -0.271 0.000 1.048 749 N CA 1.269 54.205 53.050 -0.190 0.000 0.714 749 N CB -1.293 37.134 38.487 -0.100 0.000 0.959 749 N HN 0.771 nan 8.380 nan 0.000 0.544 750 K N -2.424 117.675 120.400 -0.501 0.000 3.407 750 K HA -0.259 4.061 4.320 -0.001 0.000 0.312 750 K C 0.837 177.303 176.600 -0.224 0.000 1.302 750 K CA 1.080 56.966 56.287 -0.668 0.000 0.931 750 K CB -0.875 31.306 32.500 -0.530 0.000 1.257 750 K HN 0.328 nan 8.250 nan 0.000 0.454 751 Q N -0.423 119.285 119.800 -0.154 0.000 2.245 751 Q HA 0.029 4.368 4.340 -0.001 0.000 0.201 751 Q C 1.105 177.081 176.000 -0.041 0.000 0.955 751 Q CA 1.629 57.403 55.803 -0.047 0.000 0.870 751 Q CB 0.107 28.842 28.738 -0.005 0.000 0.945 751 Q HN 0.689 nan 8.270 nan 0.000 0.461 752 M N -2.377 117.159 119.600 -0.107 0.000 2.833 752 M HA 0.575 5.055 4.480 -0.001 0.000 0.270 752 M C -1.572 174.596 176.300 -0.221 0.000 1.209 752 M CA -0.770 54.423 55.300 -0.178 0.000 0.826 752 M CB 2.237 34.657 32.600 -0.301 0.000 1.657 752 M HN -0.122 nan 8.290 nan 0.000 0.492 753 I N 0.905 121.286 120.570 -0.315 0.000 2.802 753 I HA 0.758 4.928 4.170 -0.001 0.000 0.298 753 I C -1.761 174.029 176.117 -0.545 0.000 1.176 753 I CA -1.171 59.861 61.300 -0.447 0.000 1.025 753 I CB 2.451 40.199 38.000 -0.421 0.000 1.243 753 I HN 0.679 nan 8.210 nan 0.000 0.424 754 V N 7.323 126.872 119.914 -0.607 0.000 2.370 754 V HA 0.536 4.655 4.120 -0.001 0.000 0.283 754 V C 0.135 176.021 176.094 -0.346 0.000 1.023 754 V CA -0.266 61.767 62.300 -0.447 0.000 0.857 754 V CB 1.183 32.816 31.823 -0.316 0.000 0.985 754 V HN 0.582 nan 8.190 nan 0.000 0.443 755 V N 0.879 120.625 119.914 -0.279 0.000 3.204 755 V HA 0.723 4.843 4.120 -0.001 0.000 0.308 755 V C 0.196 176.256 176.094 -0.057 0.000 1.324 755 V CA -0.877 61.328 62.300 -0.158 0.000 1.042 755 V CB 1.299 33.038 31.823 -0.140 0.000 1.167 755 V HN 0.603 nan 8.190 nan 0.000 0.478 756 D N 0.514 120.919 120.400 0.008 0.000 2.708 756 D HA -0.126 4.513 4.640 -0.001 0.000 0.236 756 D C -0.198 176.142 176.300 0.067 0.000 1.146 756 D CA 0.612 54.644 54.000 0.053 0.000 0.662 756 D CB -0.832 39.997 40.800 0.048 0.000 1.059 756 D HN 0.510 nan 8.370 nan 0.000 0.428 757 I N 1.435 122.018 120.570 0.023 0.000 2.421 757 I HA 0.069 4.238 4.170 -0.001 0.000 0.291 757 I C 1.080 177.163 176.117 -0.058 0.000 1.089 757 I CA 0.530 61.773 61.300 -0.095 0.000 1.354 757 I CB 0.093 37.951 38.000 -0.236 0.000 1.413 757 I HN 0.182 nan 8.210 nan 0.000 0.513 758 Q N 5.114 124.935 119.800 0.034 0.000 2.462 758 Q HA 0.843 5.182 4.340 -0.001 0.000 0.285 758 Q C -0.526 175.421 176.000 -0.087 0.000 1.035 758 Q CA -0.952 54.863 55.803 0.020 0.000 0.799 758 Q CB 3.097 31.895 28.738 0.101 0.000 1.452 758 Q HN 0.671 nan 8.270 nan 0.000 0.404 759 G N -0.064 108.349 108.800 -0.645 0.000 2.403 759 G HA2 0.245 4.204 3.960 -0.001 0.000 0.223 759 G HA3 0.245 4.204 3.960 -0.001 0.000 0.223 759 G C -1.759 172.677 174.900 -0.774 0.000 1.287 759 G CA -0.179 44.351 45.100 -0.949 0.000 0.982 759 G HN 0.646 nan 8.290 nan 0.000 0.471 760 V N 2.156 121.771 119.914 -0.498 0.000 2.378 760 V HA 0.572 4.691 4.120 -0.001 0.000 0.288 760 V C 0.493 176.380 176.094 -0.345 0.000 1.016 760 V CA 0.391 62.511 62.300 -0.299 0.000 0.840 760 V CB 0.571 32.315 31.823 -0.132 0.000 0.994 760 V HN 0.969 nan 8.190 nan 0.000 0.431 761 D N 3.072 123.307 120.400 -0.274 0.000 3.639 761 D HA -0.211 4.428 4.640 -0.001 0.000 0.162 761 D C 0.233 176.248 176.300 -0.475 0.000 1.054 761 D CA 1.602 55.444 54.000 -0.263 0.000 1.085 761 D CB -0.213 40.471 40.800 -0.195 0.000 0.547 761 D HN 0.697 nan 8.370 nan 0.000 0.595 762 D N 0.789 120.899 120.400 -0.484 0.000 2.722 762 D HA 0.269 4.909 4.640 -0.001 0.000 0.239 762 D C -0.212 175.522 176.300 -0.943 0.000 1.249 762 D CA -0.120 53.413 54.000 -0.778 0.000 0.830 762 D CB -0.002 40.663 40.800 -0.223 0.000 1.025 762 D HN -0.018 nan 8.370 nan 0.000 0.486 763 L N 1.399 122.063 121.223 -0.932 0.000 2.280 763 L HA 0.300 4.639 4.340 -0.001 0.000 0.287 763 L C -1.172 175.209 176.870 -0.815 0.000 1.023 763 L CA -0.663 53.777 54.840 -0.666 0.000 0.819 763 L CB 0.562 42.422 42.059 -0.333 0.000 1.212 763 L HN -0.105 nan 8.230 nan 0.000 0.420 764 Y N 2.250 122.321 120.300 -0.383 0.000 2.509 764 Y HA 0.801 5.350 4.550 -0.001 0.000 0.341 764 Y C 0.575 176.436 175.900 -0.065 0.000 1.038 764 Y CA -0.731 57.139 58.100 -0.383 0.000 1.089 764 Y CB 2.317 40.291 38.460 -0.809 0.000 1.241 764 Y HN 0.528 nan 8.280 nan 0.000 0.468 765 T N -0.042 114.669 114.554 0.263 0.000 2.792 765 T HA 0.327 4.677 4.350 -0.001 0.000 0.303 765 T C -1.241 173.654 174.700 0.324 0.000 1.310 765 T CA -0.535 61.760 62.100 0.326 0.000 1.007 765 T CB 1.044 70.085 68.868 0.288 0.000 1.335 765 T HN 0.701 nan 8.240 nan 0.000 0.504 766 D N 1.460 122.014 120.400 0.256 0.000 2.686 766 D HA -0.098 4.542 4.640 -0.001 0.000 0.235 766 D C -2.270 174.130 176.300 0.167 0.000 1.160 766 D CA 0.497 54.610 54.000 0.189 0.000 0.645 766 D CB -0.138 40.775 40.800 0.190 0.000 1.039 766 D HN 0.314 nan 8.370 nan 0.000 0.423 767 P HA 0.256 nan 4.420 nan 0.000 0.277 767 P C -0.573 176.720 177.300 -0.011 0.000 1.271 767 P CA -0.228 62.922 63.100 0.084 0.000 0.795 767 P CB 0.759 32.465 31.700 0.010 0.000 1.101 768 Q N -0.099 119.648 119.800 -0.088 0.000 2.331 768 Q HA 0.572 4.911 4.340 -0.001 0.000 0.272 768 Q C -1.441 174.359 176.000 -0.334 0.000 1.062 768 Q CA -0.495 55.210 55.803 -0.164 0.000 0.806 768 Q CB 1.077 29.723 28.738 -0.154 0.000 1.312 768 Q HN 0.313 nan 8.270 nan 0.000 0.431 769 I N 3.695 124.051 120.570 -0.357 0.000 2.377 769 I HA 0.384 4.554 4.170 -0.001 0.000 0.293 769 I C -0.450 175.386 176.117 -0.468 0.000 0.987 769 I CA -0.732 60.246 61.300 -0.537 0.000 1.185 769 I CB 1.335 38.823 38.000 -0.854 0.000 1.341 769 I HN 0.700 nan 8.210 nan 0.000 0.455 770 H N 2.735 121.659 119.070 -0.242 0.000 2.463 770 H HA 0.564 5.119 4.556 -0.001 0.000 0.332 770 H C -0.216 175.016 175.328 -0.160 0.000 1.127 770 H CA -0.675 55.289 56.048 -0.140 0.000 1.238 770 H CB 1.639 31.343 29.762 -0.097 0.000 1.478 770 H HN 0.559 nan 8.280 nan 0.000 0.499 771 T N -0.565 114.038 114.554 0.082 0.000 2.907 771 T HA 0.213 4.562 4.350 -0.001 0.000 0.292 771 T C -2.223 172.528 174.700 0.085 0.000 1.043 771 T CA -2.420 59.719 62.100 0.065 0.000 1.003 771 T CB 2.054 70.994 68.868 0.121 0.000 1.084 771 T HN 0.222 nan 8.240 nan 0.000 0.483 772 P HA -0.093 nan 4.420 nan 0.000 0.216 772 P C 0.926 178.259 177.300 0.055 0.000 1.150 772 P CA 1.320 64.457 63.100 0.060 0.000 0.837 772 P CB -0.036 31.698 31.700 0.057 0.000 0.786 773 D N -2.407 118.034 120.400 0.067 0.000 2.349 773 D HA 0.094 4.733 4.640 -0.001 0.000 0.215 773 D C 1.468 177.807 176.300 0.065 0.000 1.016 773 D CA 0.674 54.709 54.000 0.059 0.000 0.870 773 D CB -0.984 39.850 40.800 0.057 0.000 0.917 773 D HN 0.197 nan 8.370 nan 0.000 0.524 774 G N 0.150 109.003 108.800 0.089 0.000 2.184 774 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 774 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 774 G C 0.144 175.109 174.900 0.108 0.000 0.975 774 G CA 0.393 45.550 45.100 0.096 0.000 0.642 774 G HN 0.482 nan 8.290 nan 0.000 0.536 775 K N 0.761 121.227 120.400 0.109 0.000 2.249 775 K HA 0.524 4.843 4.320 -0.001 0.000 0.280 775 K C 1.063 177.706 176.600 0.071 0.000 1.033 775 K CA 0.149 56.478 56.287 0.071 0.000 0.946 775 K CB 1.221 33.748 32.500 0.045 0.000 1.005 775 K HN 1.352 nan 8.250 nan 0.000 0.469 776 G N 1.595 110.377 108.800 -0.030 0.000 2.750 776 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.228 776 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.228 776 G C -0.099 174.766 174.900 -0.059 0.000 1.367 776 G CA -0.277 44.702 45.100 -0.201 0.000 0.871 776 G HN 0.640 nan 8.290 nan 0.000 0.560 777 F N -1.164 118.795 119.950 0.015 0.000 3.034 777 F HA 0.029 4.555 4.527 -0.001 0.000 0.286 777 F C 2.133 177.934 175.800 0.001 0.000 0.804 777 F CA 2.265 60.267 58.000 0.003 0.000 1.161 777 F CB -1.556 37.438 39.000 -0.010 0.000 1.317 777 F HN 2.577 nan 8.300 nan 0.000 0.453 778 G N -0.503 108.343 108.800 0.077 0.000 2.693 778 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.226 778 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.226 778 G C 0.571 175.496 174.900 0.041 0.000 1.354 778 G CA -0.383 44.741 45.100 0.039 0.000 0.873 778 G HN 0.446 nan 8.290 nan 0.000 0.562 779 L N 1.044 122.275 121.223 0.012 0.000 2.313 779 L HA 0.168 4.508 4.340 -0.001 0.000 0.214 779 L C 2.964 179.856 176.870 0.037 0.000 1.119 779 L CA 1.363 56.206 54.840 0.006 0.000 0.809 779 L CB -0.530 41.510 42.059 -0.032 0.000 0.933 779 L HN 0.793 nan 8.230 nan 0.000 0.449 780 G N -0.505 108.330 108.800 0.059 0.000 2.744 780 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.211 780 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.211 780 G C 0.668 175.661 174.900 0.155 0.000 1.143 780 G CA -0.174 44.978 45.100 0.087 0.000 0.788 780 G HN 0.225 nan 8.290 nan 0.000 0.534 781 N N 1.004 119.803 118.700 0.164 0.000 2.406 781 N HA 0.122 4.861 4.740 -0.001 0.000 0.265 781 N C 0.835 176.483 175.510 0.230 0.000 1.203 781 N CA -0.051 53.154 53.050 0.258 0.000 0.945 781 N CB 0.497 39.123 38.487 0.231 0.000 1.165 781 N HN 0.085 nan 8.380 nan 0.000 0.485 782 L N 2.803 124.203 121.223 0.295 0.000 2.700 782 L HA 0.278 4.617 4.340 -0.001 0.000 0.234 782 L C 1.553 178.373 176.870 -0.084 0.000 1.156 782 L CA -0.086 54.755 54.840 0.002 0.000 0.946 782 L CB -0.748 41.261 42.059 -0.083 0.000 1.216 782 L HN 0.764 nan 8.230 nan 0.000 0.493 783 G N 1.265 110.063 108.800 -0.002 0.000 2.582 783 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.288 783 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.288 783 G C 0.772 175.635 174.900 -0.061 0.000 1.247 783 G CA 0.519 45.620 45.100 0.003 0.000 0.972 783 G HN 0.307 nan 8.290 nan 0.000 0.557 784 K N 0.519 120.903 120.400 -0.027 0.000 2.103 784 K HA 0.048 4.367 4.320 -0.001 0.000 0.207 784 K C 3.091 179.651 176.600 -0.066 0.000 1.048 784 K CA 1.767 58.034 56.287 -0.033 0.000 0.930 784 K CB -0.383 32.113 32.500 -0.006 0.000 0.716 784 K HN 0.679 nan 8.250 nan 0.000 0.444 785 A N 1.424 124.215 122.820 -0.048 0.000 1.883 785 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 785 A C 2.469 180.015 177.584 -0.064 0.000 1.186 785 A CA 2.057 54.096 52.037 0.003 0.000 0.624 785 A CB -1.367 17.692 19.000 0.098 0.000 0.822 785 A HN 0.432 nan 8.150 nan 0.000 0.444 786 G N -0.102 108.547 108.800 -0.250 0.000 2.446 786 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 786 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 786 G C 1.544 176.210 174.900 -0.389 0.000 1.168 786 G CA 1.220 45.921 45.100 -0.664 0.000 0.771 786 G HN 0.484 nan 8.290 nan 0.000 0.551 787 I N 0.894 121.299 120.570 -0.275 0.000 2.163 787 I HA -0.170 3.999 4.170 -0.001 0.000 0.240 787 I C 2.581 178.587 176.117 -0.186 0.000 1.081 787 I CA 0.973 62.155 61.300 -0.197 0.000 1.353 787 I CB -0.267 37.619 38.000 -0.189 0.000 1.054 787 I HN 0.062 nan 8.210 nan 0.000 0.407 788 N N 0.894 119.498 118.700 -0.159 0.000 2.149 788 N HA -0.234 4.505 4.740 -0.001 0.000 0.188 788 N C 1.827 177.233 175.510 -0.173 0.000 1.019 788 N CA 1.272 54.238 53.050 -0.140 0.000 0.857 788 N CB -0.340 38.087 38.487 -0.100 0.000 0.997 788 N HN 0.189 nan 8.380 nan 0.000 0.426 789 K N 0.642 120.898 120.400 -0.240 0.000 2.097 789 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 789 K C 1.805 178.269 176.600 -0.227 0.000 1.049 789 K CA 0.674 56.745 56.287 -0.360 0.000 0.933 789 K CB -0.575 31.461 32.500 -0.774 0.000 0.717 789 K HN 0.140 nan 8.250 nan 0.000 0.442 790 F N 0.416 120.212 119.950 -0.257 0.000 2.146 790 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 790 F C 1.509 177.187 175.800 -0.203 0.000 1.096 790 F CA 1.067 58.943 58.000 -0.207 0.000 1.275 790 F CB -0.029 38.835 39.000 -0.226 0.000 1.008 790 F HN -0.070 nan 8.300 nan 0.000 0.480 791 I N 0.978 121.453 120.570 -0.157 0.000 2.208 791 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 791 I C 2.743 178.726 176.117 -0.225 0.000 1.097 791 I CA 2.004 63.184 61.300 -0.200 0.000 1.363 791 I CB -2.226 35.692 38.000 -0.137 0.000 1.051 791 I HN 0.342 nan 8.210 nan 0.000 0.413 792 T N -1.146 113.284 114.554 -0.206 0.000 2.746 792 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 792 T C 1.654 176.238 174.700 -0.193 0.000 1.039 792 T CA 2.071 64.067 62.100 -0.174 0.000 1.142 792 T CB -1.082 67.691 68.868 -0.159 0.000 0.866 792 T HN 0.469 nan 8.240 nan 0.000 0.444 793 T N -1.895 112.505 114.554 -0.256 0.000 3.107 793 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 793 T C 0.550 175.071 174.700 -0.298 0.000 1.096 793 T CA -0.300 61.654 62.100 -0.244 0.000 1.012 793 T CB -0.671 68.073 68.868 -0.208 0.000 0.977 793 T HN 0.632 nan 8.240 nan 0.000 0.527 794 H N 2.130 120.880 119.070 -0.534 0.000 2.848 794 H HA 0.424 4.979 4.556 -0.001 0.000 0.317 794 H C -0.291 174.880 175.328 -0.261 0.000 1.046 794 H CA 0.066 55.795 56.048 -0.530 0.000 1.470 794 H CB 0.464 29.768 29.762 -0.764 0.000 1.483 794 H HN 0.121 nan 8.280 nan 0.000 0.548 795 K N 5.103 125.114 120.400 -0.648 0.000 2.358 795 K HA 0.284 4.603 4.320 -0.001 0.000 0.260 795 K C -0.676 175.502 176.600 -0.703 0.000 0.956 795 K CA -0.828 55.167 56.287 -0.486 0.000 0.834 795 K CB 1.414 33.757 32.500 -0.261 0.000 1.102 795 K HN 0.556 nan 8.250 nan 0.000 0.431 796 C N 3.364 122.418 119.300 -0.409 0.000 2.662 796 C HA 0.060 4.519 4.460 -0.001 0.000 0.420 796 C C 0.812 175.775 174.990 -0.046 0.000 1.314 796 C CA -0.283 58.671 59.018 -0.107 0.000 1.963 796 C CB -1.046 26.783 27.740 0.149 0.000 2.686 796 C HN 0.939 nan 8.230 nan 0.000 0.609 797 N N 1.566 120.293 118.700 0.046 0.000 3.002 797 N HA 0.615 5.355 4.740 -0.001 0.000 0.331 797 N C 0.420 175.976 175.510 0.077 0.000 1.384 797 N CA -0.190 52.888 53.050 0.046 0.000 0.780 797 N CB 0.352 38.871 38.487 0.054 0.000 1.492 797 N HN 0.427 nan 8.380 nan 0.000 0.608 798 A N -0.321 122.538 122.820 0.064 0.000 1.972 798 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 798 A C 1.857 179.487 177.584 0.078 0.000 1.169 798 A CA 1.696 53.770 52.037 0.061 0.000 0.635 798 A CB -1.198 17.830 19.000 0.045 0.000 0.810 798 A HN 0.418 nan 8.150 nan 0.000 0.446 799 V N -0.560 119.418 119.914 0.106 0.000 2.295 799 V HA -0.335 3.785 4.120 -0.001 0.000 0.246 799 V C 2.634 178.816 176.094 0.148 0.000 1.049 799 V CA 1.953 64.332 62.300 0.132 0.000 1.024 799 V CB -1.516 30.424 31.823 0.195 0.000 0.648 799 V HN 0.701 nan 8.190 nan 0.000 0.447 800 C N 0.764 120.177 119.300 0.187 0.000 2.398 800 C HA -0.174 4.285 4.460 -0.001 0.000 0.276 800 C C 3.166 178.220 174.990 0.108 0.000 1.222 800 C CA 1.019 60.145 59.018 0.179 0.000 1.746 800 C CB -1.519 26.389 27.740 0.280 0.000 2.039 800 C HN 0.638 nan 8.230 nan 0.000 0.470 801 A N -0.136 122.742 122.820 0.097 0.000 1.902 801 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 801 A C 2.033 179.647 177.584 0.050 0.000 1.181 801 A CA 1.512 53.590 52.037 0.067 0.000 0.623 801 A CB -0.639 18.395 19.000 0.058 0.000 0.818 801 A HN 0.474 nan 8.150 nan 0.000 0.443 802 L N -0.519 120.732 121.223 0.047 0.000 2.131 802 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 802 L C 1.866 178.745 176.870 0.016 0.000 1.092 802 L CA 1.511 56.366 54.840 0.025 0.000 0.759 802 L CB -0.489 41.580 42.059 0.016 0.000 0.903 802 L HN 0.384 nan 8.230 nan 0.000 0.435 803 L N -0.775 120.468 121.223 0.033 0.000 2.612 803 L HA 0.046 4.385 4.340 -0.001 0.000 0.230 803 L C 0.597 177.505 176.870 0.063 0.000 1.140 803 L CA 0.330 55.200 54.840 0.051 0.000 0.896 803 L CB -0.415 41.706 42.059 0.104 0.000 1.065 803 L HN 0.255 nan 8.230 nan 0.000 0.447 804 D N 0.541 120.966 120.400 0.042 0.000 2.772 804 D HA -0.209 4.431 4.640 -0.001 0.000 0.233 804 D C -0.108 176.202 176.300 0.017 0.000 1.143 804 D CA 0.610 54.629 54.000 0.031 0.000 0.700 804 D CB -0.954 39.862 40.800 0.027 0.000 1.076 804 D HN 0.173 nan 8.370 nan 0.000 0.430 805 L N 0.206 121.426 121.223 -0.004 0.000 2.397 805 L HA 0.242 4.581 4.340 -0.001 0.000 0.271 805 L C 1.081 177.961 176.870 0.015 0.000 1.148 805 L CA -0.430 54.356 54.840 -0.089 0.000 0.825 805 L CB 0.590 42.433 42.059 -0.359 0.000 1.117 805 L HN 0.046 nan 8.230 nan 0.000 0.456 806 D N 1.447 121.887 120.400 0.066 0.000 2.371 806 D HA 0.047 4.687 4.640 -0.001 0.000 0.256 806 D C 1.095 177.546 176.300 0.253 0.000 1.193 806 D CA -0.232 53.849 54.000 0.135 0.000 0.881 806 D CB 1.841 42.708 40.800 0.112 0.000 1.143 806 D HN 0.385 nan 8.370 nan 0.000 0.473 807 V N 2.137 122.167 119.914 0.193 0.000 2.688 807 V HA -0.113 4.006 4.120 -0.001 0.000 0.256 807 V C 0.827 177.011 176.094 0.149 0.000 1.084 807 V CA 0.913 63.328 62.300 0.192 0.000 1.103 807 V CB -0.599 31.292 31.823 0.113 0.000 0.688 807 V HN 0.287 nan 8.190 nan 0.000 0.480 808 K N 1.555 122.030 120.400 0.126 0.000 2.285 808 K HA 0.588 4.908 4.320 -0.001 0.000 0.286 808 K C -0.570 176.105 176.600 0.125 0.000 1.072 808 K CA -0.281 56.063 56.287 0.095 0.000 0.913 808 K CB 1.653 34.194 32.500 0.068 0.000 1.067 808 K HN 0.281 nan 8.250 nan 0.000 0.479 809 L N 0.000 121.284 121.223 0.101 0.000 2.949 809 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 809 L CA 0.000 54.927 54.840 0.146 0.000 0.813 809 L CB 0.000 42.098 42.059 0.065 0.000 0.961 809 L HN 0.000 nan 8.230 nan 0.000 0.502