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 2ii0_1_A DATA FIRST_RESID 566 DATA SEQUENCE QMRLPSADVY RFAEPDSEEN IIFEXXXXXX XGIPIIKAGT VIKLIERLTY DATA SEQUENCE HMYADPNFVR TFLTTYRSFC KPQELLSLII ERFEIPEPEP TEADRIAIEN DATA SEQUENCE GDQPLSAELK RFRKEYIQPV QLRVLNVCRH WVEHHFYDFE RDAYLLQRME DATA SEQUENCE EFIGTVRGKA MKKWVESITK IIQRKKIAXX XXXXXXXXFQ SSPPTVEWHI DATA SEQUENCE SRPGHIETFD LLTLHPIEIA RQLTLLESDL YRAVQPSELV GSVWTKEDKE DATA SEQUENCE INSPNLLKMI RHTTNLTLWF EKCIVETENL EERVAVVSRI IEILQVFQEL DATA SEQUENCE NNFNGVLEVV SAMNSSPVYR LDHTFEQIPS RQKKILEEAH ELSEDHYKKY DATA SEQUENCE LAKLRSINPP CVPFFGIYLT NILKTEEGNP EVLKRHGKEL INFSKRRKVA DATA SEQUENCE EITGEIQQYQ NQPYCLRVES DIKRFFENLN PMGNSMEKEF TDYLFNKSLE DATA SEQUENCE IEPRNPKPLP RFPKKYSYPL KSPGVRPSNP 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 566 Q HA 0.000 nan 4.340 nan 0.000 0.214 566 Q C 0.000 176.008 176.000 0.013 0.000 1.003 566 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 566 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 567 M N 0.709 120.314 119.600 0.009 0.000 2.386 567 M HA 0.593 5.074 4.480 0.001 0.000 0.293 567 M C -1.263 174.996 176.300 -0.068 0.000 1.120 567 M CA -0.718 54.573 55.300 -0.015 0.000 0.909 567 M CB 2.996 35.613 32.600 0.028 0.000 1.661 567 M HN 0.669 nan 8.290 nan 0.000 0.452 568 R N 3.757 124.191 120.500 -0.110 0.000 2.458 568 R HA 0.392 4.732 4.340 0.001 0.000 0.303 568 R C -1.271 174.866 176.300 -0.271 0.000 1.013 568 R CA -0.005 55.995 56.100 -0.167 0.000 1.026 568 R CB 0.228 30.423 30.300 -0.175 0.000 0.948 568 R HN 0.847 nan 8.270 nan 0.000 0.417 569 L N 6.007 127.089 121.223 -0.236 0.000 2.431 569 L HA 0.475 4.816 4.340 0.001 0.000 0.260 569 L C -1.667 175.074 176.870 -0.215 0.000 1.098 569 L CA -2.529 52.143 54.840 -0.280 0.000 0.800 569 L CB 0.629 42.533 42.059 -0.259 0.000 1.210 569 L HN 0.573 nan 8.230 nan 0.000 0.465 570 P HA -0.044 nan 4.420 nan 0.000 0.270 570 P C -0.589 176.724 177.300 0.023 0.000 1.221 570 P CA 0.001 63.070 63.100 -0.052 0.000 0.788 570 P CB 0.450 32.168 31.700 0.030 0.000 0.904 571 S N 0.473 116.184 115.700 0.019 0.000 2.565 571 S HA 0.347 4.817 4.470 0.001 0.000 0.276 571 S C 1.479 176.125 174.600 0.076 0.000 1.326 571 S CA 0.002 58.218 58.200 0.026 0.000 1.045 571 S CB 0.181 63.383 63.200 0.003 0.000 0.918 571 S HN 0.444 nan 8.310 nan 0.000 0.505 572 A N 3.291 126.139 122.820 0.047 0.000 1.978 572 A HA -0.130 4.190 4.320 0.001 0.000 0.220 572 A C 1.674 179.277 177.584 0.032 0.000 1.170 572 A CA 1.878 53.937 52.037 0.036 0.000 0.636 572 A CB -0.590 18.413 19.000 0.004 0.000 0.810 572 A HN 0.958 nan 8.150 nan 0.000 0.448 573 D N -0.135 120.283 120.400 0.030 0.000 2.363 573 D HA -0.040 4.600 4.640 0.001 0.000 0.226 573 D C 1.186 177.516 176.300 0.050 0.000 1.020 573 D CA 1.402 55.418 54.000 0.027 0.000 0.892 573 D CB -0.178 40.632 40.800 0.016 0.000 0.900 573 D HN 0.616 nan 8.370 nan 0.000 0.531 574 V N -4.407 115.560 119.914 0.089 0.000 3.426 574 V HA 0.367 4.487 4.120 0.001 0.000 0.279 574 V C -0.530 175.710 176.094 0.243 0.000 1.544 574 V CA -0.567 61.809 62.300 0.128 0.000 1.017 574 V CB -0.368 31.517 31.823 0.104 0.000 0.821 574 V HN 0.046 nan 8.190 nan 0.000 0.432 575 Y N 1.013 121.353 120.300 0.067 0.000 2.323 575 Y HA 0.587 5.138 4.550 0.001 0.000 0.322 575 Y C 0.886 176.832 175.900 0.077 0.000 1.133 575 Y CA -1.226 56.947 58.100 0.123 0.000 1.093 575 Y CB 1.917 40.477 38.460 0.166 0.000 1.203 575 Y HN -0.079 nan 8.280 nan 0.000 0.427 576 R N 3.426 123.728 120.500 -0.330 0.000 2.236 576 R HA 0.010 4.351 4.340 0.001 0.000 0.208 576 R C 0.020 175.937 176.300 -0.638 0.000 1.036 576 R CA 0.918 56.728 56.100 -0.483 0.000 1.001 576 R CB 0.075 30.009 30.300 -0.610 0.000 0.896 576 R HN 0.507 nan 8.270 nan 0.000 0.464 577 F N -0.405 119.192 119.950 -0.588 0.000 2.660 577 F HA 0.278 4.806 4.527 0.001 0.000 0.297 577 F C 1.545 177.363 175.800 0.030 0.000 1.132 577 F CA -0.264 57.566 58.000 -0.284 0.000 1.372 577 F CB 0.348 39.159 39.000 -0.314 0.000 1.003 577 F HN -0.040 nan 8.300 nan 0.000 0.524 578 A N -1.479 121.455 122.820 0.191 0.000 2.197 578 A HA 0.119 4.439 4.320 0.001 0.000 0.210 578 A C 1.044 178.698 177.584 0.116 0.000 1.180 578 A CA -0.077 52.107 52.037 0.244 0.000 0.846 578 A CB -0.078 19.088 19.000 0.277 0.000 0.884 578 A HN 0.036 nan 8.150 nan 0.000 0.487 579 E N 2.469 122.700 120.200 0.051 0.000 2.585 579 E HA 0.054 4.405 4.350 0.001 0.000 0.252 579 E C -2.222 174.405 176.600 0.044 0.000 0.981 579 E CA -0.962 55.449 56.400 0.018 0.000 0.943 579 E CB 0.155 29.836 29.700 -0.032 0.000 0.923 579 E HN 0.403 nan 8.360 nan 0.000 0.486 580 P HA -0.002 nan 4.420 nan 0.000 0.269 580 P C -0.257 177.069 177.300 0.043 0.000 1.215 580 P CA -0.139 62.994 63.100 0.055 0.000 0.780 580 P CB 0.756 32.479 31.700 0.038 0.000 0.898 581 D N 0.308 120.747 120.400 0.066 0.000 2.372 581 D HA 0.250 4.891 4.640 0.001 0.000 0.243 581 D C 0.667 176.984 176.300 0.030 0.000 1.121 581 D CA 0.552 54.584 54.000 0.053 0.000 0.898 581 D CB 0.610 41.476 40.800 0.111 0.000 1.202 581 D HN 0.448 nan 8.370 nan 0.000 0.428 582 S N -0.423 115.275 115.700 -0.005 0.000 2.671 582 S HA 0.264 4.735 4.470 0.001 0.000 0.277 582 S C 0.443 175.014 174.600 -0.048 0.000 1.165 582 S CA -0.854 57.330 58.200 -0.027 0.000 0.822 582 S CB 1.600 64.763 63.200 -0.062 0.000 1.150 582 S HN 0.360 nan 8.310 nan 0.000 0.479 583 E N 0.352 120.515 120.200 -0.061 0.000 2.472 583 E HA -0.063 4.287 4.350 0.001 0.000 0.200 583 E C 0.670 177.204 176.600 -0.112 0.000 1.046 583 E CA 0.855 57.226 56.400 -0.048 0.000 0.871 583 E CB -0.095 29.612 29.700 0.012 0.000 0.806 583 E HN 0.679 nan 8.360 nan 0.000 0.533 584 E N 0.312 120.398 120.200 -0.191 0.000 2.481 584 E HA 0.023 4.374 4.350 0.001 0.000 0.198 584 E C 1.121 177.652 176.600 -0.116 0.000 1.027 584 E CA 0.104 56.388 56.400 -0.194 0.000 0.900 584 E CB 0.150 29.680 29.700 -0.283 0.000 0.993 584 E HN 0.391 nan 8.360 nan 0.000 0.482 585 N N 0.260 118.895 118.700 -0.108 0.000 2.129 585 N HA 0.138 4.879 4.740 0.001 0.000 0.222 585 N C 0.206 175.634 175.510 -0.138 0.000 1.303 585 N CA -0.113 52.875 53.050 -0.104 0.000 0.897 585 N CB 1.371 39.806 38.487 -0.087 0.000 1.093 585 N HN -0.042 nan 8.380 nan 0.000 0.501 586 I N 1.172 121.636 120.570 -0.177 0.000 2.685 586 I HA 0.415 4.586 4.170 0.001 0.000 0.289 586 I C -1.978 173.894 176.117 -0.408 0.000 1.292 586 I CA -0.670 60.436 61.300 -0.323 0.000 1.050 586 I CB 2.142 39.906 38.000 -0.394 0.000 1.301 586 I HN -0.049 nan 8.210 nan 0.000 0.425 587 I N 7.327 127.626 120.570 -0.452 0.000 2.465 587 I HA 0.428 4.598 4.170 0.001 0.000 0.291 587 I C -1.016 174.819 176.117 -0.470 0.000 1.014 587 I CA -0.513 60.585 61.300 -0.338 0.000 1.093 587 I CB 1.694 39.614 38.000 -0.134 0.000 1.267 587 I HN 0.332 nan 8.210 nan 0.000 0.431 588 F N 3.124 123.054 119.950 -0.033 0.000 2.432 588 F HA 0.409 4.937 4.527 0.001 0.000 0.329 588 F C 0.876 176.668 175.800 -0.014 0.000 1.076 588 F CA -0.618 57.359 58.000 -0.038 0.000 1.018 588 F CB 0.820 39.790 39.000 -0.051 0.000 1.201 588 F HN 0.400 nan 8.300 nan 0.000 0.489 598 I N 0.653 121.010 120.570 -0.354 0.000 7.989 598 I HA -0.155 4.015 4.170 0.001 0.000 0.126 598 I C -1.728 174.270 176.117 -0.198 0.000 1.847 598 I CA -0.424 60.637 61.300 -0.398 0.000 2.041 598 I CB -0.707 37.078 38.000 -0.359 0.000 3.747 598 I HN 0.572 nan 8.210 nan 0.000 0.170 599 P HA 0.385 nan 4.420 nan 0.000 0.273 599 P C -0.627 176.679 177.300 0.010 0.000 1.250 599 P CA -0.294 62.720 63.100 -0.144 0.000 0.793 599 P CB 1.058 32.499 31.700 -0.432 0.000 1.011 600 I N 1.526 122.158 120.570 0.104 0.000 2.339 600 I HA 0.311 4.481 4.170 0.001 0.000 0.290 600 I C 0.807 177.042 176.117 0.197 0.000 0.994 600 I CA -1.118 60.260 61.300 0.130 0.000 1.191 600 I CB 0.686 38.751 38.000 0.110 0.000 1.343 600 I HN 0.280 nan 8.210 nan 0.000 0.458 601 I N 6.293 126.901 120.570 0.063 0.000 2.471 601 I HA 0.047 4.218 4.170 0.001 0.000 0.286 601 I C 1.413 177.557 176.117 0.045 0.000 1.079 601 I CA 0.111 61.350 61.300 -0.101 0.000 1.398 601 I CB 0.867 38.626 38.000 -0.403 0.000 1.403 601 I HN 0.674 nan 8.210 nan 0.000 0.530 602 K N 5.541 125.922 120.400 -0.032 0.000 2.190 602 K HA 0.341 4.662 4.320 0.001 0.000 0.202 602 K C 0.411 177.036 176.600 0.042 0.000 1.045 602 K CA 0.544 56.856 56.287 0.042 0.000 0.976 602 K CB 0.493 32.999 32.500 0.009 0.000 0.849 602 K HN 0.772 nan 8.250 nan 0.000 0.468 603 A N -0.548 122.229 122.820 -0.070 0.000 2.599 603 A HA 0.686 5.007 4.320 0.001 0.000 0.290 603 A C -0.908 176.577 177.584 -0.164 0.000 1.101 603 A CA -0.354 51.643 52.037 -0.067 0.000 0.674 603 A CB 1.449 20.417 19.000 -0.053 0.000 1.277 603 A HN 0.358 nan 8.150 nan 0.000 0.419 604 G N -0.921 107.797 108.800 -0.137 0.000 2.316 604 G HA2 0.619 4.579 3.960 0.001 0.000 0.296 604 G HA3 0.619 4.579 3.960 0.001 0.000 0.296 604 G C -0.363 174.466 174.900 -0.120 0.000 1.399 604 G CA 0.401 45.408 45.100 -0.155 0.000 0.833 604 G HN 1.886 nan 8.290 nan 0.000 0.565 605 T N -1.470 113.026 114.554 -0.096 0.000 2.813 605 T HA 0.418 4.768 4.350 0.001 0.000 0.297 605 T C 1.758 176.437 174.700 -0.035 0.000 1.036 605 T CA 0.293 62.354 62.100 -0.066 0.000 1.044 605 T CB 1.360 70.191 68.868 -0.062 0.000 0.993 605 T HN 1.051 nan 8.240 nan 0.000 0.535 606 V N 1.721 121.642 119.914 0.011 0.000 2.332 606 V HA -0.162 3.959 4.120 0.001 0.000 0.248 606 V C 2.651 178.826 176.094 0.134 0.000 1.055 606 V CA 1.338 63.709 62.300 0.118 0.000 1.038 606 V CB -1.052 30.884 31.823 0.189 0.000 0.651 606 V HN 0.781 nan 8.190 nan 0.000 0.450 607 I N 0.020 120.616 120.570 0.045 0.000 2.151 607 I HA -0.233 3.938 4.170 0.001 0.000 0.243 607 I C 2.479 178.658 176.117 0.102 0.000 1.080 607 I CA 1.857 63.158 61.300 0.002 0.000 1.339 607 I CB -1.044 36.822 38.000 -0.222 0.000 1.039 607 I HN 0.299 nan 8.210 nan 0.000 0.409 608 K N 0.316 120.732 120.400 0.027 0.000 2.148 608 K HA -0.083 4.238 4.320 0.001 0.000 0.204 608 K C 1.897 178.511 176.600 0.023 0.000 1.050 608 K CA 0.682 56.982 56.287 0.022 0.000 0.942 608 K CB -0.491 31.972 32.500 -0.062 0.000 0.724 608 K HN 0.040 nan 8.250 nan 0.000 0.446 609 L N 0.591 121.841 121.223 0.046 0.000 2.017 609 L HA -0.076 4.264 4.340 0.001 0.000 0.208 609 L C 1.944 178.909 176.870 0.159 0.000 1.073 609 L CA 1.573 56.487 54.840 0.124 0.000 0.745 609 L CB -0.446 41.743 42.059 0.217 0.000 0.894 609 L HN 0.179 nan 8.230 nan 0.000 0.432 610 I N -1.043 119.611 120.570 0.140 0.000 2.315 610 I HA -0.276 3.895 4.170 0.001 0.000 0.248 610 I C 2.483 178.605 176.117 0.008 0.000 1.117 610 I CA 1.031 62.334 61.300 0.005 0.000 1.404 610 I CB -0.164 37.919 38.000 0.138 0.000 1.071 610 I HN 0.409 nan 8.210 nan 0.000 0.419 611 E N 1.002 121.298 120.200 0.161 0.000 2.058 611 E HA -0.239 4.112 4.350 0.001 0.000 0.194 611 E C 2.220 178.894 176.600 0.124 0.000 0.997 611 E CA 1.119 57.625 56.400 0.178 0.000 0.801 611 E CB 0.148 30.023 29.700 0.291 0.000 0.746 611 E HN 0.274 nan 8.360 nan 0.000 0.450 612 R N 0.210 120.736 120.500 0.042 0.000 2.193 612 R HA -0.044 4.297 4.340 0.001 0.000 0.213 612 R C 2.321 178.674 176.300 0.087 0.000 1.055 612 R CA 0.253 56.310 56.100 -0.072 0.000 0.995 612 R CB -0.512 29.576 30.300 -0.354 0.000 0.893 612 R HN 0.267 nan 8.270 nan 0.000 0.459 613 L N 1.301 122.633 121.223 0.183 0.000 2.275 613 L HA -0.055 4.286 4.340 0.001 0.000 0.215 613 L C 0.914 177.771 176.870 -0.021 0.000 1.119 613 L CA 1.650 56.543 54.840 0.088 0.000 0.790 613 L CB -0.038 41.742 42.059 -0.466 0.000 0.919 613 L HN 0.135 nan 8.230 nan 0.000 0.443 614 T N -4.146 110.395 114.554 -0.022 0.000 3.571 614 T HA 0.165 4.516 4.350 0.001 0.000 0.292 614 T C -0.101 174.595 174.700 -0.006 0.000 0.994 614 T CA -0.521 61.546 62.100 -0.055 0.000 0.996 614 T CB -0.865 67.919 68.868 -0.139 0.000 1.185 614 T HN 0.043 nan 8.240 nan 0.000 0.482 615 Y N 4.516 124.738 120.300 -0.129 0.000 2.712 615 Y HA 0.072 4.622 4.550 0.001 0.000 0.333 615 Y C 1.906 177.680 175.900 -0.210 0.000 1.225 615 Y CA -0.456 57.538 58.100 -0.176 0.000 1.499 615 Y CB 0.640 38.884 38.460 -0.361 0.000 1.288 615 Y HN 0.488 nan 8.280 nan 0.000 0.575 616 H N 3.398 122.087 119.070 -0.635 0.000 2.512 616 H HA -0.048 4.509 4.556 0.001 0.000 0.279 616 H C 1.404 176.435 175.328 -0.494 0.000 0.999 616 H CA 1.173 56.910 56.048 -0.517 0.000 1.283 616 H CB 0.056 29.523 29.762 -0.491 0.000 1.421 616 H HN 0.625 nan 8.280 nan 0.000 0.554 617 M N 0.860 119.580 119.600 -1.468 0.000 2.175 617 M HA -0.003 4.478 4.480 0.001 0.000 0.264 617 M C 0.134 176.233 176.300 -0.335 0.000 1.063 617 M CA 1.054 55.807 55.300 -0.912 0.000 1.119 617 M CB -0.519 31.567 32.600 -0.858 0.000 1.377 617 M HN 0.394 nan 8.290 nan 0.000 0.415 618 Y N -3.688 116.552 120.300 -0.101 0.000 2.713 618 Y HA 0.712 5.262 4.550 0.001 0.000 0.335 618 Y C -0.900 175.030 175.900 0.051 0.000 1.222 618 Y CA -2.427 55.673 58.100 -0.000 0.000 1.061 618 Y CB 0.055 38.534 38.460 0.032 0.000 1.314 618 Y HN -0.063 nan 8.280 nan 0.000 0.453 619 A N 0.636 123.645 122.820 0.315 0.000 2.322 619 A HA 0.526 4.846 4.320 0.001 0.000 0.269 619 A C -0.627 177.151 177.584 0.323 0.000 1.094 619 A CA 0.150 52.330 52.037 0.239 0.000 0.807 619 A CB 0.214 19.320 19.000 0.176 0.000 1.047 619 A HN 0.714 nan 8.150 nan 0.000 0.487 620 D N 1.424 121.975 120.400 0.253 0.000 2.621 620 D HA 0.324 4.964 4.640 0.001 0.000 0.274 620 D C -2.113 174.304 176.300 0.195 0.000 1.215 620 D CA -1.310 52.845 54.000 0.257 0.000 0.810 620 D CB 0.896 41.892 40.800 0.327 0.000 1.248 620 D HN 0.093 nan 8.370 nan 0.000 0.517 621 P HA -0.146 nan 4.420 nan 0.000 0.215 621 P C 1.250 178.591 177.300 0.069 0.000 1.163 621 P CA 1.071 64.215 63.100 0.073 0.000 0.894 621 P CB 0.407 32.155 31.700 0.080 0.000 0.791 622 N N -1.531 117.240 118.700 0.118 0.000 2.166 622 N HA -0.152 4.589 4.740 0.001 0.000 0.186 622 N C 1.587 177.230 175.510 0.223 0.000 1.019 622 N CA 0.939 54.072 53.050 0.139 0.000 0.856 622 N CB -0.973 37.598 38.487 0.140 0.000 0.993 622 N HN 0.164 nan 8.380 nan 0.000 0.426 623 F N 1.932 121.949 119.950 0.111 0.000 2.206 623 F HA -0.027 4.500 4.527 0.001 0.000 0.298 623 F C 2.139 178.034 175.800 0.159 0.000 1.090 623 F CA 0.549 58.642 58.000 0.155 0.000 1.323 623 F CB -0.378 38.667 39.000 0.075 0.000 1.028 623 F HN -0.260 nan 8.300 nan 0.000 0.492 624 V N 1.330 121.237 119.914 -0.010 0.000 2.261 624 V HA -0.310 3.810 4.120 0.001 0.000 0.246 624 V C 2.654 178.699 176.094 -0.081 0.000 1.047 624 V CA 2.359 64.573 62.300 -0.144 0.000 1.015 624 V CB -0.811 30.932 31.823 -0.133 0.000 0.642 624 V HN 0.345 nan 8.190 nan 0.000 0.446 625 R N -0.199 120.267 120.500 -0.056 0.000 2.081 625 R HA -0.175 4.166 4.340 0.001 0.000 0.235 625 R C 2.272 178.606 176.300 0.057 0.000 1.131 625 R CA 2.226 58.318 56.100 -0.013 0.000 0.960 625 R CB -0.566 29.709 30.300 -0.041 0.000 0.856 625 R HN 0.515 nan 8.270 nan 0.000 0.436 626 T N 0.639 115.245 114.554 0.088 0.000 2.777 626 T HA -0.129 4.222 4.350 0.001 0.000 0.266 626 T C 1.277 176.068 174.700 0.151 0.000 1.040 626 T CA 1.383 63.556 62.100 0.122 0.000 1.141 626 T CB -0.346 68.655 68.868 0.223 0.000 0.868 626 T HN 0.270 nan 8.240 nan 0.000 0.444 627 F N 1.773 121.717 119.950 -0.010 0.000 2.075 627 F HA 0.013 4.541 4.527 0.001 0.000 0.297 627 F C 1.895 177.667 175.800 -0.047 0.000 1.113 627 F CA 1.158 59.151 58.000 -0.011 0.000 1.218 627 F CB -0.480 38.226 39.000 -0.489 0.000 0.984 627 F HN 0.025 nan 8.300 nan 0.000 0.472 628 L N -0.602 120.718 121.223 0.161 0.000 2.265 628 L HA -0.197 4.144 4.340 0.001 0.000 0.215 628 L C 2.154 178.838 176.870 -0.310 0.000 1.117 628 L CA 1.505 56.309 54.840 -0.061 0.000 0.782 628 L CB -0.896 41.132 42.059 -0.052 0.000 0.914 628 L HN 0.199 nan 8.230 nan 0.000 0.441 629 T N -1.884 112.600 114.554 -0.117 0.000 2.978 629 T HA -0.088 4.262 4.350 0.001 0.000 0.262 629 T C 1.784 176.389 174.700 -0.159 0.000 1.063 629 T CA 1.693 63.755 62.100 -0.064 0.000 1.140 629 T CB -0.008 68.895 68.868 0.059 0.000 0.886 629 T HN 0.499 nan 8.240 nan 0.000 0.470 630 T N -0.372 114.060 114.554 -0.204 0.000 3.010 630 T HA 0.091 4.442 4.350 0.001 0.000 0.257 630 T C 1.791 176.180 174.700 -0.520 0.000 1.020 630 T CA -0.205 61.728 62.100 -0.277 0.000 0.938 630 T CB -0.588 68.168 68.868 -0.186 0.000 1.049 630 T HN 0.518 nan 8.240 nan 0.000 0.522 631 Y N 2.788 122.584 120.300 -0.840 0.000 2.241 631 Y HA -0.019 4.532 4.550 0.001 0.000 0.286 631 Y C 2.170 177.315 175.900 -1.258 0.000 1.166 631 Y CA 0.899 58.032 58.100 -1.611 0.000 1.203 631 Y CB -0.640 36.846 38.460 -1.623 0.000 0.977 631 Y HN 0.068 nan 8.280 nan 0.000 0.529 632 R N 0.934 120.517 120.500 -1.527 0.000 2.249 632 R HA -0.119 4.222 4.340 0.001 0.000 0.230 632 R C 2.241 178.220 176.300 -0.535 0.000 1.121 632 R CA 1.296 56.803 56.100 -0.988 0.000 0.997 632 R CB -0.555 29.275 30.300 -0.783 0.000 0.867 632 R HN 0.632 nan 8.270 nan 0.000 0.465 633 S N 0.056 115.469 115.700 -0.478 0.000 2.607 633 S HA -0.041 4.430 4.470 0.001 0.000 0.224 633 S C 1.067 175.643 174.600 -0.040 0.000 0.969 633 S CA 0.225 58.305 58.200 -0.200 0.000 0.927 633 S CB -0.139 62.998 63.200 -0.106 0.000 0.772 633 S HN 0.555 nan 8.310 nan 0.000 0.533 634 F N -1.670 118.215 119.950 -0.108 0.000 3.031 634 F HA 0.615 5.142 4.527 0.001 0.000 0.365 634 F C -0.204 175.598 175.800 0.002 0.000 1.128 634 F CA -1.420 56.555 58.000 -0.042 0.000 1.068 634 F CB -0.037 38.951 39.000 -0.020 0.000 1.280 634 F HN 0.330 nan 8.300 nan 0.000 0.529 635 C N 2.036 121.239 119.300 -0.162 0.000 3.006 635 C HA 0.513 4.974 4.460 0.001 0.000 0.359 635 C C -0.783 174.221 174.990 0.024 0.000 1.103 635 C CA -0.809 58.227 59.018 0.030 0.000 1.286 635 C CB 1.266 29.082 27.740 0.125 0.000 1.694 635 C HN 0.398 nan 8.230 nan 0.000 0.511 636 K N 4.440 124.888 120.400 0.079 0.000 2.202 636 K HA 0.258 4.578 4.320 0.001 0.000 0.264 636 K C -1.737 174.994 176.600 0.217 0.000 1.010 636 K CA -0.966 55.376 56.287 0.092 0.000 0.940 636 K CB 1.075 33.617 32.500 0.071 0.000 0.983 636 K HN 0.444 nan 8.250 nan 0.000 0.475 637 P HA -0.198 nan 4.420 nan 0.000 0.215 637 P C 0.990 178.442 177.300 0.253 0.000 1.157 637 P CA 1.209 64.532 63.100 0.372 0.000 0.868 637 P CB 0.275 32.123 31.700 0.247 0.000 0.788 638 Q N -0.455 119.426 119.800 0.135 0.000 2.096 638 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 638 Q C 2.157 178.212 176.000 0.092 0.000 0.982 638 Q CA 1.558 57.409 55.803 0.080 0.000 0.850 638 Q CB -0.738 28.045 28.738 0.075 0.000 0.901 638 Q HN 0.283 nan 8.270 nan 0.000 0.422 639 E N 0.707 120.971 120.200 0.107 0.000 2.107 639 E HA -0.121 4.230 4.350 0.001 0.000 0.191 639 E C 1.838 178.499 176.600 0.101 0.000 0.982 639 E CA 0.371 56.830 56.400 0.098 0.000 0.809 639 E CB -0.308 29.453 29.700 0.101 0.000 0.756 639 E HN 0.190 nan 8.360 nan 0.000 0.459 640 L N 0.091 121.375 121.223 0.101 0.000 1.994 640 L HA -0.106 4.235 4.340 0.001 0.000 0.208 640 L C 2.200 179.125 176.870 0.091 0.000 1.071 640 L CA 1.633 56.478 54.840 0.008 0.000 0.745 640 L CB -0.947 40.913 42.059 -0.331 0.000 0.892 640 L HN 0.339 nan 8.230 nan 0.000 0.431 641 L N -0.875 120.506 121.223 0.263 0.000 2.042 641 L HA -0.199 4.141 4.340 0.001 0.000 0.210 641 L C 2.521 179.389 176.870 -0.004 0.000 1.076 641 L CA 2.132 57.093 54.840 0.201 0.000 0.749 641 L CB -1.030 41.095 42.059 0.110 0.000 0.893 641 L HN 0.345 nan 8.230 nan 0.000 0.432 642 S N -0.607 115.099 115.700 0.011 0.000 2.368 642 S HA -0.147 4.323 4.470 0.001 0.000 0.225 642 S C 1.936 176.548 174.600 0.020 0.000 1.030 642 S CA 1.601 59.797 58.200 -0.007 0.000 0.999 642 S CB -0.399 62.819 63.200 0.030 0.000 0.844 642 S HN 0.457 nan 8.310 nan 0.000 0.459 643 L N 1.361 122.622 121.223 0.063 0.000 2.056 643 L HA -0.047 4.293 4.340 0.001 0.000 0.207 643 L C 2.334 179.220 176.870 0.026 0.000 1.078 643 L CA 1.089 56.010 54.840 0.135 0.000 0.749 643 L CB -0.629 41.537 42.059 0.177 0.000 0.901 643 L HN 0.425 nan 8.230 nan 0.000 0.433 644 I N -2.918 117.614 120.570 -0.065 0.000 2.546 644 I HA -0.182 3.989 4.170 0.001 0.000 0.255 644 I C 2.286 178.296 176.117 -0.178 0.000 1.163 644 I CA 1.290 62.502 61.300 -0.145 0.000 1.457 644 I CB -0.308 37.630 38.000 -0.104 0.000 1.092 644 I HN 0.090 nan 8.210 nan 0.000 0.434 645 I N 1.711 122.116 120.570 -0.274 0.000 2.286 645 I HA -0.214 3.956 4.170 0.001 0.000 0.245 645 I C 2.749 178.845 176.117 -0.035 0.000 1.104 645 I CA 1.547 62.604 61.300 -0.404 0.000 1.397 645 I CB -0.333 37.328 38.000 -0.564 0.000 1.072 645 I HN 0.371 nan 8.210 nan 0.000 0.417 646 E N 1.209 121.424 120.200 0.025 0.000 2.110 646 E HA -0.298 4.053 4.350 0.001 0.000 0.193 646 E C 2.272 178.985 176.600 0.188 0.000 0.988 646 E CA 1.114 57.615 56.400 0.168 0.000 0.804 646 E CB 0.066 29.912 29.700 0.243 0.000 0.745 646 E HN 0.155 nan 8.360 nan 0.000 0.458 647 R N 0.029 120.471 120.500 -0.097 0.000 2.081 647 R HA -0.137 4.204 4.340 0.001 0.000 0.235 647 R C 2.015 178.337 176.300 0.036 0.000 1.131 647 R CA 1.622 57.485 56.100 -0.395 0.000 0.960 647 R CB -0.949 28.931 30.300 -0.700 0.000 0.856 647 R HN 0.311 nan 8.270 nan 0.000 0.436 648 F N 1.467 121.378 119.950 -0.066 0.000 2.134 648 F HA -0.046 4.481 4.527 0.001 0.000 0.299 648 F C 0.684 176.518 175.800 0.056 0.000 1.097 648 F CA 1.161 59.166 58.000 0.008 0.000 1.264 648 F CB 0.040 39.113 39.000 0.122 0.000 1.001 648 F HN -0.027 nan 8.300 nan 0.000 0.479 649 E N 2.345 122.737 120.200 0.319 0.000 2.053 649 E HA 0.082 4.432 4.350 0.001 0.000 0.297 649 E C -0.246 176.430 176.600 0.127 0.000 1.173 649 E CA 0.200 56.732 56.400 0.221 0.000 1.219 649 E CB -0.796 29.062 29.700 0.265 0.000 1.103 649 E HN 0.405 nan 8.360 nan 0.000 0.476 650 I N 4.779 125.296 120.570 -0.087 0.000 2.379 650 I HA 0.096 4.266 4.170 0.001 0.000 0.290 650 I C -1.566 174.483 176.117 -0.113 0.000 1.063 650 I CA -1.573 59.562 61.300 -0.275 0.000 1.351 650 I CB 0.580 38.344 38.000 -0.394 0.000 1.410 650 I HN 0.028 nan 8.210 nan 0.000 0.505 651 P HA 0.287 nan 4.420 nan 0.000 0.279 651 P C -0.975 176.368 177.300 0.072 0.000 1.252 651 P CA -0.534 62.582 63.100 0.027 0.000 0.811 651 P CB 1.136 32.868 31.700 0.053 0.000 1.035 652 E N 1.419 121.658 120.200 0.065 0.000 2.212 652 E HA 0.361 4.711 4.350 0.001 0.000 0.270 652 E C -1.977 174.590 176.600 -0.055 0.000 0.956 652 E CA -2.071 54.357 56.400 0.046 0.000 0.825 652 E CB 0.487 30.236 29.700 0.081 0.000 1.167 652 E HN 0.439 nan 8.360 nan 0.000 0.400 653 P HA -0.045 nan 4.420 nan 0.000 0.264 653 P C -0.580 176.676 177.300 -0.073 0.000 1.183 653 P CA 0.234 63.255 63.100 -0.133 0.000 0.763 653 P CB 0.640 32.220 31.700 -0.200 0.000 0.807 654 E N 3.610 123.779 120.200 -0.052 0.000 2.360 654 E HA 0.233 4.583 4.350 0.001 0.000 0.269 654 E C -1.795 174.785 176.600 -0.035 0.000 1.022 654 E CA -1.274 55.107 56.400 -0.032 0.000 0.887 654 E CB -0.248 29.439 29.700 -0.020 0.000 0.990 654 E HN 0.413 nan 8.360 nan 0.000 0.426 655 P HA 0.116 nan 4.420 nan 0.000 0.276 655 P C -0.051 177.237 177.300 -0.020 0.000 1.244 655 P CA -0.428 62.657 63.100 -0.025 0.000 0.801 655 P CB 0.560 32.249 31.700 -0.018 0.000 1.006 656 T N -2.108 112.433 114.554 -0.020 0.000 2.729 656 T HA 0.109 4.460 4.350 0.001 0.000 0.298 656 T C 1.114 175.807 174.700 -0.012 0.000 1.013 656 T CA -0.110 61.980 62.100 -0.017 0.000 0.957 656 T CB 0.516 69.373 68.868 -0.017 0.000 1.130 656 T HN 0.301 nan 8.240 nan 0.000 0.526 657 E N 0.039 120.233 120.200 -0.010 0.000 2.216 657 E HA 0.118 4.468 4.350 0.001 0.000 0.192 657 E C 2.155 178.751 176.600 -0.008 0.000 0.988 657 E CA 1.298 57.693 56.400 -0.008 0.000 0.834 657 E CB -0.884 28.812 29.700 -0.006 0.000 0.772 657 E HN 0.735 nan 8.360 nan 0.000 0.479 658 A N 0.723 123.538 122.820 -0.009 0.000 1.929 658 A HA -0.129 4.192 4.320 0.001 0.000 0.216 658 A C 1.821 179.399 177.584 -0.009 0.000 1.176 658 A CA 1.588 53.620 52.037 -0.009 0.000 0.628 658 A CB -0.412 18.582 19.000 -0.010 0.000 0.816 658 A HN 0.227 nan 8.150 nan 0.000 0.444 659 D N -0.724 119.669 120.400 -0.011 0.000 2.149 659 D HA -0.120 4.521 4.640 0.001 0.000 0.201 659 D C 2.098 178.393 176.300 -0.009 0.000 0.972 659 D CA 0.893 54.886 54.000 -0.012 0.000 0.835 659 D CB -0.278 40.512 40.800 -0.016 0.000 0.966 659 D HN 0.426 nan 8.370 nan 0.000 0.476 660 R N 0.769 121.264 120.500 -0.009 0.000 2.083 660 R HA -0.100 4.241 4.340 0.001 0.000 0.237 660 R C 2.462 178.760 176.300 -0.004 0.000 1.137 660 R CA 0.889 56.985 56.100 -0.006 0.000 0.951 660 R CB -0.241 30.056 30.300 -0.005 0.000 0.851 660 R HN 0.161 nan 8.270 nan 0.000 0.434 661 I N 0.448 121.015 120.570 -0.005 0.000 2.315 661 I HA -0.190 3.981 4.170 0.001 0.000 0.248 661 I C 2.498 178.613 176.117 -0.004 0.000 1.117 661 I CA 1.039 62.337 61.300 -0.004 0.000 1.404 661 I CB -0.348 37.650 38.000 -0.004 0.000 1.071 661 I HN 0.246 nan 8.210 nan 0.000 0.419 662 A N 0.919 123.736 122.820 -0.005 0.000 2.019 662 A HA -0.150 4.171 4.320 0.001 0.000 0.219 662 A C 2.274 179.856 177.584 -0.004 0.000 1.164 662 A CA 1.413 53.447 52.037 -0.005 0.000 0.644 662 A CB -0.670 18.326 19.000 -0.007 0.000 0.805 662 A HN 0.409 nan 8.150 nan 0.000 0.449 663 I N -0.771 119.797 120.570 -0.004 0.000 2.333 663 I HA -0.180 3.991 4.170 0.001 0.000 0.246 663 I C 2.375 178.491 176.117 -0.002 0.000 1.106 663 I CA 1.072 62.371 61.300 -0.003 0.000 1.411 663 I CB -0.424 37.574 38.000 -0.003 0.000 1.082 663 I HN 0.405 nan 8.210 nan 0.000 0.420 664 E N 0.942 121.141 120.200 -0.002 0.000 2.085 664 E HA -0.142 4.208 4.350 0.001 0.000 0.194 664 E C 0.521 177.121 176.600 -0.001 0.000 0.994 664 E CA 0.760 57.160 56.400 -0.001 0.000 0.801 664 E CB -0.124 29.575 29.700 -0.001 0.000 0.743 664 E HN 0.519 nan 8.360 nan 0.000 0.453 665 N N -0.259 118.440 118.700 -0.002 0.000 2.413 665 N HA 0.099 4.840 4.740 0.001 0.000 0.266 665 N C 0.589 176.097 175.510 -0.002 0.000 1.238 665 N CA 0.178 53.227 53.050 -0.002 0.000 0.972 665 N CB 0.685 39.171 38.487 -0.002 0.000 1.210 665 N HN 0.058 nan 8.380 nan 0.000 0.547 666 G N -0.537 108.262 108.800 -0.002 0.000 3.591 666 G HA2 0.028 3.989 3.960 0.001 0.000 0.282 666 G HA3 0.028 3.989 3.960 0.001 0.000 0.282 666 G C 0.411 175.310 174.900 -0.002 0.000 1.238 666 G CA -0.227 44.873 45.100 -0.002 0.000 0.993 666 G HN 0.381 nan 8.290 nan 0.000 0.542 667 D N 0.408 120.807 120.400 -0.003 0.000 2.137 667 D HA -0.083 4.558 4.640 0.001 0.000 0.189 667 D C 1.301 177.599 176.300 -0.004 0.000 0.998 667 D CA 1.309 55.307 54.000 -0.003 0.000 0.839 667 D CB 0.224 41.021 40.800 -0.004 0.000 0.962 667 D HN 0.202 nan 8.370 nan 0.000 0.446 668 Q N -0.295 119.503 119.800 -0.004 0.000 2.433 668 Q HA 0.423 4.763 4.340 0.001 0.000 0.279 668 Q C -2.121 173.877 176.000 -0.003 0.000 1.105 668 Q CA -1.435 54.366 55.803 -0.004 0.000 0.815 668 Q CB 1.516 30.251 28.738 -0.006 0.000 1.403 668 Q HN 0.146 nan 8.270 nan 0.000 0.435 669 P HA 0.211 nan 4.420 nan 0.000 0.279 669 P C -0.450 176.849 177.300 -0.001 0.000 1.282 669 P CA -0.706 62.394 63.100 -0.001 0.000 0.788 669 P CB 0.581 32.281 31.700 -0.001 0.000 1.139 670 L N 0.566 121.790 121.223 0.001 0.000 2.462 670 L HA 0.088 4.429 4.340 0.001 0.000 0.272 670 L C 0.618 177.489 176.870 0.002 0.000 1.166 670 L CA 0.196 55.037 54.840 0.002 0.000 0.880 670 L CB -0.426 41.636 42.059 0.005 0.000 1.142 670 L HN 0.464 nan 8.230 nan 0.000 0.473 671 S N 4.092 119.792 115.700 0.000 0.000 2.673 671 S HA 0.112 4.583 4.470 0.001 0.000 0.308 671 S C 1.556 176.159 174.600 0.005 0.000 1.246 671 S CA 0.135 58.334 58.200 -0.002 0.000 1.077 671 S CB 0.303 63.498 63.200 -0.010 0.000 0.814 671 S HN 0.959 nan 8.310 nan 0.000 0.503 672 A N 4.473 127.295 122.820 0.004 0.000 2.019 672 A HA -0.107 4.214 4.320 0.001 0.000 0.219 672 A C 2.058 179.652 177.584 0.017 0.000 1.164 672 A CA 1.684 53.726 52.037 0.009 0.000 0.644 672 A CB -0.618 18.386 19.000 0.006 0.000 0.805 672 A HN 0.980 nan 8.150 nan 0.000 0.449 673 E N -0.647 119.558 120.200 0.007 0.000 2.072 673 E HA -0.186 4.165 4.350 0.001 0.000 0.191 673 E C 1.889 178.514 176.600 0.041 0.000 0.985 673 E CA 1.281 57.686 56.400 0.007 0.000 0.801 673 E CB -0.163 29.519 29.700 -0.030 0.000 0.750 673 E HN 0.449 nan 8.360 nan 0.000 0.452 674 L N 1.582 122.826 121.223 0.034 0.000 2.027 674 L HA -0.137 4.203 4.340 0.001 0.000 0.206 674 L C 2.067 179.006 176.870 0.116 0.000 1.074 674 L CA 1.796 56.687 54.840 0.085 0.000 0.745 674 L CB -0.350 41.737 42.059 0.045 0.000 0.898 674 L HN -0.024 nan 8.230 nan 0.000 0.433 675 K N -0.753 119.684 120.400 0.062 0.000 2.044 675 K HA -0.260 4.060 4.320 0.001 0.000 0.210 675 K C 2.307 178.938 176.600 0.051 0.000 1.049 675 K CA 1.935 58.248 56.287 0.044 0.000 0.927 675 K CB -0.345 32.170 32.500 0.025 0.000 0.713 675 K HN 0.299 nan 8.250 nan 0.000 0.443 676 R N 0.387 120.926 120.500 0.065 0.000 2.073 676 R HA -0.181 4.160 4.340 0.001 0.000 0.234 676 R C 2.281 178.643 176.300 0.103 0.000 1.134 676 R CA 1.563 57.704 56.100 0.068 0.000 0.952 676 R CB -0.397 29.942 30.300 0.066 0.000 0.850 676 R HN 0.140 nan 8.270 nan 0.000 0.433 677 F N 1.707 121.641 119.950 -0.026 0.000 2.091 677 F HA -0.205 4.323 4.527 0.001 0.000 0.299 677 F C 2.245 178.041 175.800 -0.007 0.000 1.103 677 F CA 1.838 59.821 58.000 -0.028 0.000 1.228 677 F CB -0.240 38.724 39.000 -0.060 0.000 0.984 677 F HN -0.028 nan 8.300 nan 0.000 0.477 678 R N 0.051 120.515 120.500 -0.060 0.000 2.081 678 R HA -0.170 4.171 4.340 0.001 0.000 0.235 678 R C 2.406 178.604 176.300 -0.169 0.000 1.131 678 R CA 1.739 57.732 56.100 -0.178 0.000 0.960 678 R CB -0.458 29.806 30.300 -0.060 0.000 0.856 678 R HN 0.287 nan 8.270 nan 0.000 0.436 679 K N 0.974 121.325 120.400 -0.082 0.000 2.076 679 K HA -0.120 4.201 4.320 0.001 0.000 0.204 679 K C 1.444 178.007 176.600 -0.063 0.000 1.051 679 K CA 1.336 57.585 56.287 -0.063 0.000 0.949 679 K CB 0.248 32.734 32.500 -0.022 0.000 0.726 679 K HN 0.150 nan 8.250 nan 0.000 0.443 680 E N -1.599 118.579 120.200 -0.037 0.000 2.400 680 E HA -0.066 4.285 4.350 0.001 0.000 0.195 680 E C 0.880 177.493 176.600 0.020 0.000 1.012 680 E CA 0.369 56.775 56.400 0.011 0.000 0.875 680 E CB 0.333 30.070 29.700 0.062 0.000 0.859 680 E HN 0.325 nan 8.360 nan 0.000 0.498 681 Y N -0.307 119.805 120.300 -0.313 0.000 2.972 681 Y HA 0.145 4.696 4.550 0.001 0.000 0.229 681 Y C 1.805 177.392 175.900 -0.522 0.000 0.980 681 Y CA 0.073 57.880 58.100 -0.489 0.000 1.475 681 Y CB 0.160 38.211 38.460 -0.682 0.000 1.459 681 Y HN -0.176 nan 8.280 nan 0.000 0.460 682 I N 1.093 121.274 120.570 -0.648 0.000 2.069 682 I HA -0.407 3.764 4.170 0.001 0.000 0.237 682 I C 2.467 178.295 176.117 -0.483 0.000 1.053 682 I CA 2.262 63.191 61.300 -0.618 0.000 1.311 682 I CB -0.686 36.986 38.000 -0.547 0.000 1.030 682 I HN 0.416 nan 8.210 nan 0.000 0.398 683 Q N 1.261 120.854 119.800 -0.346 0.000 2.077 683 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 683 Q C -0.596 175.256 176.000 -0.246 0.000 0.989 683 Q CA 2.431 58.081 55.803 -0.254 0.000 0.853 683 Q CB -0.841 27.802 28.738 -0.158 0.000 0.907 683 Q HN 0.349 nan 8.270 nan 0.000 0.418 684 P HA -0.131 nan 4.420 nan 0.000 0.216 684 P C 1.460 178.599 177.300 -0.268 0.000 1.153 684 P CA 1.206 64.185 63.100 -0.203 0.000 0.848 684 P CB -0.083 31.529 31.700 -0.147 0.000 0.787 685 V N 0.919 120.593 119.914 -0.400 0.000 2.261 685 V HA -0.256 3.864 4.120 0.001 0.000 0.246 685 V C 2.927 178.834 176.094 -0.312 0.000 1.047 685 V CA 1.967 64.020 62.300 -0.411 0.000 1.015 685 V CB -1.514 29.930 31.823 -0.631 0.000 0.642 685 V HN 0.123 nan 8.190 nan 0.000 0.446 686 Q N -0.490 119.084 119.800 -0.376 0.000 2.096 686 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 686 Q C 2.293 178.213 176.000 -0.132 0.000 0.982 686 Q CA 1.664 57.284 55.803 -0.304 0.000 0.850 686 Q CB -0.303 28.071 28.738 -0.607 0.000 0.901 686 Q HN 0.560 nan 8.270 nan 0.000 0.422 687 L N -0.206 120.867 121.223 -0.251 0.000 2.093 687 L HA -0.173 4.168 4.340 0.001 0.000 0.208 687 L C 2.475 179.045 176.870 -0.501 0.000 1.085 687 L CA 0.884 55.469 54.840 -0.426 0.000 0.755 687 L CB -0.201 41.675 42.059 -0.304 0.000 0.904 687 L HN 0.083 nan 8.230 nan 0.000 0.435 688 R N -0.493 119.832 120.500 -0.293 0.000 2.075 688 R HA -0.110 4.231 4.340 0.001 0.000 0.232 688 R C 2.196 178.388 176.300 -0.179 0.000 1.126 688 R CA 1.075 57.044 56.100 -0.218 0.000 0.963 688 R CB -0.534 29.676 30.300 -0.150 0.000 0.858 688 R HN 0.087 nan 8.270 nan 0.000 0.435 689 V N 0.747 120.592 119.914 -0.114 0.000 2.295 689 V HA -0.246 3.874 4.120 0.001 0.000 0.246 689 V C 2.171 178.258 176.094 -0.010 0.000 1.049 689 V CA 1.771 64.065 62.300 -0.010 0.000 1.024 689 V CB -0.437 31.494 31.823 0.181 0.000 0.648 689 V HN 0.304 nan 8.190 nan 0.000 0.447 690 L N 0.369 121.527 121.223 -0.108 0.000 2.131 690 L HA -0.185 4.156 4.340 0.001 0.000 0.210 690 L C 2.418 179.172 176.870 -0.194 0.000 1.092 690 L CA 1.931 56.679 54.840 -0.152 0.000 0.759 690 L CB -0.782 41.099 42.059 -0.296 0.000 0.903 690 L HN 0.461 nan 8.230 nan 0.000 0.435 691 N N -0.020 118.413 118.700 -0.444 0.000 2.188 691 N HA -0.148 4.593 4.740 0.001 0.000 0.184 691 N C 1.659 177.286 175.510 0.195 0.000 1.018 691 N CA 1.086 54.037 53.050 -0.165 0.000 0.858 691 N CB 0.002 38.384 38.487 -0.176 0.000 0.989 691 N HN 0.023 nan 8.380 nan 0.000 0.426 692 V N -0.270 119.713 119.914 0.115 0.000 2.323 692 V HA -0.237 3.884 4.120 0.001 0.000 0.244 692 V C 2.459 178.740 176.094 0.311 0.000 1.041 692 V CA 1.422 63.828 62.300 0.176 0.000 1.025 692 V CB -0.644 31.182 31.823 0.004 0.000 0.656 692 V HN 0.520 nan 8.190 nan 0.000 0.451 693 C N -0.532 118.935 119.300 0.279 0.000 2.413 693 C HA -0.164 4.296 4.460 0.001 0.000 0.276 693 C C 2.903 178.073 174.990 0.299 0.000 1.248 693 C CA 1.028 60.253 59.018 0.345 0.000 1.742 693 C CB -1.220 26.654 27.740 0.224 0.000 2.017 693 C HN 0.472 nan 8.230 nan 0.000 0.481 694 R N 0.065 120.709 120.500 0.239 0.000 2.073 694 R HA -0.100 4.240 4.340 0.001 0.000 0.234 694 R C 2.169 178.563 176.300 0.156 0.000 1.134 694 R CA 1.540 57.740 56.100 0.167 0.000 0.952 694 R CB -0.802 29.622 30.300 0.206 0.000 0.850 694 R HN 0.655 nan 8.270 nan 0.000 0.433 695 H N -1.519 117.737 119.070 0.309 0.000 2.421 695 H HA -0.195 4.361 4.556 0.001 0.000 0.298 695 H C 1.818 177.443 175.328 0.495 0.000 1.087 695 H CA 1.296 57.573 56.048 0.382 0.000 1.330 695 H CB -0.245 29.735 29.762 0.362 0.000 1.388 695 H HN 0.334 nan 8.280 nan 0.000 0.526 696 W N 2.193 123.723 121.300 0.382 0.000 2.354 696 W HA -0.191 4.470 4.660 0.001 0.000 0.315 696 W C 2.449 179.217 176.519 0.415 0.000 1.206 696 W CA 2.311 59.898 57.345 0.404 0.000 1.290 696 W CB -0.745 28.915 29.460 0.333 0.000 1.152 696 W HN 0.060 nan 8.180 nan 0.000 0.489 697 V N -1.131 119.060 119.914 0.460 0.000 2.667 697 V HA -0.157 3.964 4.120 0.001 0.000 0.252 697 V C 1.955 178.177 176.094 0.213 0.000 1.065 697 V CA 2.287 64.772 62.300 0.308 0.000 1.083 697 V CB -0.922 30.919 31.823 0.029 0.000 0.692 697 V HN 0.263 nan 8.190 nan 0.000 0.468 698 E N 0.618 120.873 120.200 0.091 0.000 2.046 698 E HA -0.196 4.155 4.350 0.001 0.000 0.190 698 E C 2.031 178.505 176.600 -0.210 0.000 0.982 698 E CA 1.592 57.907 56.400 -0.143 0.000 0.800 698 E CB -0.162 29.341 29.700 -0.329 0.000 0.756 698 E HN 0.856 nan 8.360 nan 0.000 0.449 699 H N -2.063 117.060 119.070 0.089 0.000 2.592 699 H HA 0.196 4.753 4.556 0.001 0.000 0.265 699 H C 0.109 175.142 175.328 -0.493 0.000 0.955 699 H CA 0.488 56.435 56.048 -0.169 0.000 1.175 699 H CB 0.628 30.257 29.762 -0.221 0.000 1.433 699 H HN 0.157 nan 8.280 nan 0.000 0.537 700 H N -0.815 118.398 119.070 0.239 0.000 2.790 700 H HA 0.015 4.572 4.556 0.001 0.000 0.232 700 H C 0.278 175.430 175.328 -0.292 0.000 1.313 700 H CA -0.264 55.641 56.048 -0.239 0.000 1.011 700 H CB -0.140 29.579 29.762 -0.071 0.000 2.105 700 H HN 0.263 nan 8.280 nan 0.000 0.580 701 F N 2.015 121.938 119.950 -0.045 0.000 2.307 701 F HA -0.245 4.283 4.527 0.001 0.000 0.301 701 F C 2.021 177.867 175.800 0.076 0.000 1.076 701 F CA 1.015 59.092 58.000 0.130 0.000 1.383 701 F CB -0.110 38.948 39.000 0.098 0.000 1.055 701 F HN 0.270 nan 8.300 nan 0.000 0.526 702 Y N -1.415 118.984 120.300 0.165 0.000 2.384 702 Y HA -0.176 4.375 4.550 0.001 0.000 0.289 702 Y C 1.909 177.746 175.900 -0.104 0.000 1.152 702 Y CA 0.963 59.082 58.100 0.031 0.000 1.258 702 Y CB -1.703 36.806 38.460 0.081 0.000 0.979 702 Y HN 0.001 nan 8.280 nan 0.000 0.549 703 D N 0.481 120.706 120.400 -0.291 0.000 2.144 703 D HA -0.135 4.506 4.640 0.001 0.000 0.199 703 D C 1.583 177.528 176.300 -0.590 0.000 0.984 703 D CA 1.377 55.173 54.000 -0.341 0.000 0.834 703 D CB -0.397 40.139 40.800 -0.439 0.000 0.955 703 D HN 0.472 nan 8.370 nan 0.000 0.465 704 F N 1.068 120.740 119.950 -0.463 0.000 2.416 704 F HA 0.106 4.634 4.527 0.001 0.000 0.296 704 F C 2.361 177.876 175.800 -0.475 0.000 1.099 704 F CA 0.374 58.033 58.000 -0.569 0.000 1.427 704 F CB -0.241 38.211 39.000 -0.914 0.000 1.079 704 F HN -0.104 nan 8.300 nan 0.000 0.536 705 E N 0.223 120.218 120.200 -0.341 0.000 2.152 705 E HA -0.118 4.233 4.350 0.001 0.000 0.192 705 E C 2.033 178.614 176.600 -0.032 0.000 0.983 705 E CA 0.715 57.046 56.400 -0.116 0.000 0.818 705 E CB -0.060 29.649 29.700 0.015 0.000 0.758 705 E HN 0.394 nan 8.360 nan 0.000 0.467 706 R N 0.178 120.654 120.500 -0.039 0.000 2.246 706 R HA 0.023 4.363 4.340 0.001 0.000 0.199 706 R C 0.171 176.463 176.300 -0.013 0.000 0.984 706 R CA 0.427 56.523 56.100 -0.006 0.000 1.015 706 R CB 0.375 30.684 30.300 0.015 0.000 0.930 706 R HN -0.056 nan 8.270 nan 0.000 0.475 707 D N -0.446 119.930 120.400 -0.040 0.000 2.402 707 D HA 0.230 4.871 4.640 0.001 0.000 0.252 707 D C 0.274 176.588 176.300 0.023 0.000 1.294 707 D CA -0.283 53.715 54.000 -0.004 0.000 0.948 707 D CB 1.482 42.269 40.800 -0.023 0.000 1.202 707 D HN 0.007 nan 8.370 nan 0.000 0.561 708 A N 3.563 126.419 122.820 0.059 0.000 1.933 708 A HA -0.228 4.093 4.320 0.001 0.000 0.218 708 A C 1.749 179.417 177.584 0.141 0.000 1.175 708 A CA 1.117 53.202 52.037 0.081 0.000 0.628 708 A CB -0.724 18.321 19.000 0.074 0.000 0.814 708 A HN 0.676 nan 8.150 nan 0.000 0.444 709 Y N 0.045 120.350 120.300 0.009 0.000 2.224 709 Y HA -0.143 4.407 4.550 0.001 0.000 0.289 709 Y C 1.938 177.852 175.900 0.023 0.000 1.146 709 Y CA 1.419 59.528 58.100 0.014 0.000 1.182 709 Y CB -0.549 37.918 38.460 0.011 0.000 0.983 709 Y HN 0.243 nan 8.280 nan 0.000 0.524 710 L N -0.355 120.854 121.223 -0.023 0.000 2.017 710 L HA -0.161 4.179 4.340 0.001 0.000 0.208 710 L C 2.322 179.216 176.870 0.040 0.000 1.073 710 L CA 1.723 56.503 54.840 -0.099 0.000 0.745 710 L CB -1.151 40.836 42.059 -0.121 0.000 0.894 710 L HN 0.342 nan 8.230 nan 0.000 0.432 711 L N -0.519 120.778 121.223 0.123 0.000 2.046 711 L HA -0.246 4.095 4.340 0.001 0.000 0.208 711 L C 2.526 179.380 176.870 -0.026 0.000 1.077 711 L CA 2.037 56.914 54.840 0.063 0.000 0.747 711 L CB -0.934 41.154 42.059 0.048 0.000 0.896 711 L HN 0.565 nan 8.230 nan 0.000 0.432 712 Q N -0.638 119.166 119.800 0.007 0.000 2.020 712 Q HA -0.248 4.093 4.340 0.001 0.000 0.202 712 Q C 2.383 178.360 176.000 -0.037 0.000 0.982 712 Q CA 1.938 57.749 55.803 0.014 0.000 0.838 712 Q CB -0.098 28.701 28.738 0.102 0.000 0.899 712 Q HN 0.504 nan 8.270 nan 0.000 0.423 713 R N -0.274 120.152 120.500 -0.123 0.000 2.083 713 R HA -0.194 4.146 4.340 0.001 0.000 0.237 713 R C 2.369 178.629 176.300 -0.067 0.000 1.137 713 R CA 1.792 57.806 56.100 -0.144 0.000 0.951 713 R CB -0.379 29.737 30.300 -0.306 0.000 0.851 713 R HN 0.324 nan 8.270 nan 0.000 0.434 714 M N 1.400 120.940 119.600 -0.099 0.000 2.067 714 M HA -0.161 4.320 4.480 0.001 0.000 0.260 714 M C 1.658 177.913 176.300 -0.076 0.000 1.069 714 M CA 1.803 57.036 55.300 -0.111 0.000 1.117 714 M CB -0.163 32.216 32.600 -0.368 0.000 1.334 714 M HN 0.045 nan 8.290 nan 0.000 0.407 715 E N -0.359 119.774 120.200 -0.112 0.000 2.085 715 E HA -0.231 4.120 4.350 0.001 0.000 0.194 715 E C 2.051 178.618 176.600 -0.055 0.000 0.994 715 E CA 1.599 57.945 56.400 -0.090 0.000 0.801 715 E CB -0.258 29.399 29.700 -0.071 0.000 0.743 715 E HN 0.666 nan 8.360 nan 0.000 0.453 716 E N 0.014 120.202 120.200 -0.020 0.000 2.077 716 E HA -0.184 4.166 4.350 0.001 0.000 0.193 716 E C 1.893 178.502 176.600 0.014 0.000 0.989 716 E CA 0.839 57.240 56.400 0.002 0.000 0.800 716 E CB -0.162 29.554 29.700 0.027 0.000 0.746 716 E HN 0.170 nan 8.360 nan 0.000 0.452 717 F N 1.805 121.683 119.950 -0.120 0.000 2.051 717 F HA -0.210 4.318 4.527 0.001 0.000 0.296 717 F C 2.054 177.747 175.800 -0.179 0.000 1.122 717 F CA 1.170 59.077 58.000 -0.156 0.000 1.201 717 F CB -0.257 38.632 39.000 -0.185 0.000 0.978 717 F HN -0.086 nan 8.300 nan 0.000 0.472 718 I N 1.011 121.352 120.570 -0.381 0.000 2.264 718 I HA -0.210 3.961 4.170 0.001 0.000 0.248 718 I C 2.721 178.650 176.117 -0.313 0.000 1.111 718 I CA 1.587 62.621 61.300 -0.444 0.000 1.382 718 I CB -2.365 35.504 38.000 -0.218 0.000 1.060 718 I HN 0.349 nan 8.210 nan 0.000 0.418 719 G N 0.173 108.854 108.800 -0.198 0.000 2.559 719 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 719 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 719 G C 1.448 176.270 174.900 -0.130 0.000 1.126 719 G CA 1.287 46.306 45.100 -0.134 0.000 0.778 719 G HN 0.527 nan 8.290 nan 0.000 0.543 720 T N -2.788 111.659 114.554 -0.179 0.000 3.040 720 T HA 0.344 4.694 4.350 0.001 0.000 0.266 720 T C 0.583 175.189 174.700 -0.158 0.000 1.005 720 T CA -0.344 61.679 62.100 -0.128 0.000 0.906 720 T CB 0.475 69.302 68.868 -0.069 0.000 1.082 720 T HN -0.114 nan 8.240 nan 0.000 0.531 721 V N 2.554 122.296 119.914 -0.288 0.000 2.585 721 V HA 0.475 4.595 4.120 0.001 0.000 0.296 721 V C 0.180 176.223 176.094 -0.085 0.000 1.035 721 V CA -0.047 62.107 62.300 -0.242 0.000 1.084 721 V CB 0.328 31.897 31.823 -0.423 0.000 0.953 721 V HN 0.331 nan 8.190 nan 0.000 0.483 722 R N 2.620 123.119 120.500 -0.002 0.000 2.532 722 R HA 0.768 5.109 4.340 0.001 0.000 0.297 722 R C -0.266 176.053 176.300 0.031 0.000 0.984 722 R CA 0.086 56.191 56.100 0.009 0.000 0.884 722 R CB 2.044 32.347 30.300 0.005 0.000 1.182 722 R HN 1.027 nan 8.270 nan 0.000 0.442 723 G N 1.742 110.557 108.800 0.025 0.000 2.405 723 G HA2 0.085 4.046 3.960 0.001 0.000 0.303 723 G HA3 0.085 4.046 3.960 0.001 0.000 0.303 723 G C -0.320 174.597 174.900 0.029 0.000 1.644 723 G CA -0.810 44.305 45.100 0.024 0.000 0.899 723 G HN 0.466 nan 8.290 nan 0.000 0.667 724 K N 0.749 121.161 120.400 0.020 0.000 2.044 724 K HA -0.116 4.204 4.320 0.001 0.000 0.210 724 K C 2.784 179.409 176.600 0.041 0.000 1.049 724 K CA 1.994 58.294 56.287 0.021 0.000 0.927 724 K CB -0.036 32.471 32.500 0.012 0.000 0.713 724 K HN 0.586 nan 8.250 nan 0.000 0.443 725 A N 0.734 123.584 122.820 0.050 0.000 2.067 725 A HA -0.067 4.253 4.320 0.001 0.000 0.219 725 A C 1.909 179.600 177.584 0.178 0.000 1.158 725 A CA 1.228 53.319 52.037 0.089 0.000 0.661 725 A CB -0.335 18.703 19.000 0.063 0.000 0.801 725 A HN 0.217 nan 8.150 nan 0.000 0.452 726 M N -1.502 118.190 119.600 0.154 0.000 2.465 726 M HA 0.089 4.570 4.480 0.001 0.000 0.249 726 M C 1.869 178.289 176.300 0.200 0.000 1.130 726 M CA 0.393 55.834 55.300 0.235 0.000 1.067 726 M CB 0.033 32.721 32.600 0.147 0.000 1.394 726 M HN 0.371 nan 8.290 nan 0.000 0.483 727 K N 1.726 122.189 120.400 0.104 0.000 2.044 727 K HA -0.192 4.129 4.320 0.001 0.000 0.210 727 K C 1.686 178.301 176.600 0.025 0.000 1.049 727 K CA 1.656 57.970 56.287 0.045 0.000 0.927 727 K CB 0.107 32.615 32.500 0.014 0.000 0.713 727 K HN 0.253 nan 8.250 nan 0.000 0.443 728 K N -0.697 119.701 120.400 -0.002 0.000 2.103 728 K HA -0.183 4.137 4.320 0.001 0.000 0.207 728 K C 1.935 178.437 176.600 -0.164 0.000 1.048 728 K CA 1.949 58.160 56.287 -0.126 0.000 0.930 728 K CB -0.208 32.155 32.500 -0.228 0.000 0.716 728 K HN 0.299 nan 8.250 nan 0.000 0.444 729 W N 0.450 121.728 121.300 -0.036 0.000 2.379 729 W HA -0.138 4.523 4.660 0.001 0.000 0.307 729 W C 2.093 178.573 176.519 -0.065 0.000 1.200 729 W CA 0.405 57.726 57.345 -0.040 0.000 1.297 729 W CB -0.671 28.779 29.460 -0.017 0.000 1.140 729 W HN -0.215 nan 8.180 nan 0.000 0.507 730 V N 0.660 120.662 119.914 0.146 0.000 2.332 730 V HA -0.294 3.827 4.120 0.001 0.000 0.248 730 V C 2.299 178.381 176.094 -0.021 0.000 1.055 730 V CA 1.956 64.267 62.300 0.018 0.000 1.038 730 V CB -0.822 30.985 31.823 -0.027 0.000 0.651 730 V HN 0.139 nan 8.190 nan 0.000 0.450 731 E N 0.063 120.244 120.200 -0.031 0.000 2.023 731 E HA -0.219 4.132 4.350 0.001 0.000 0.196 731 E C 2.485 179.041 176.600 -0.074 0.000 1.003 731 E CA 1.757 58.121 56.400 -0.061 0.000 0.809 731 E CB -0.727 28.929 29.700 -0.074 0.000 0.755 731 E HN 0.542 nan 8.360 nan 0.000 0.449 732 S N 0.603 116.251 115.700 -0.088 0.000 2.353 732 S HA -0.157 4.314 4.470 0.001 0.000 0.222 732 S C 2.186 176.744 174.600 -0.071 0.000 1.035 732 S CA 1.188 59.327 58.200 -0.103 0.000 1.025 732 S CB -0.319 62.787 63.200 -0.157 0.000 0.902 732 S HN 0.183 nan 8.310 nan 0.000 0.440 733 I N 0.933 121.489 120.570 -0.023 0.000 2.208 733 I HA -0.177 3.993 4.170 0.001 0.000 0.245 733 I C 2.602 178.669 176.117 -0.083 0.000 1.097 733 I CA 1.575 62.857 61.300 -0.031 0.000 1.363 733 I CB -0.808 37.195 38.000 0.005 0.000 1.051 733 I HN 0.329 nan 8.210 nan 0.000 0.413 734 T N 0.640 115.145 114.554 -0.081 0.000 2.746 734 T HA -0.182 4.168 4.350 0.001 0.000 0.267 734 T C 1.887 176.523 174.700 -0.106 0.000 1.039 734 T CA 1.318 63.361 62.100 -0.095 0.000 1.142 734 T CB -0.146 68.672 68.868 -0.082 0.000 0.866 734 T HN 0.325 nan 8.240 nan 0.000 0.444 735 K N 0.524 120.862 120.400 -0.102 0.000 2.057 735 K HA 0.024 4.345 4.320 0.001 0.000 0.207 735 K C 2.211 178.727 176.600 -0.140 0.000 1.049 735 K CA 1.141 57.361 56.287 -0.110 0.000 0.931 735 K CB -0.320 32.119 32.500 -0.102 0.000 0.714 735 K HN 0.320 nan 8.250 nan 0.000 0.440 736 I N 1.107 121.587 120.570 -0.150 0.000 2.179 736 I HA -0.285 3.886 4.170 0.001 0.000 0.242 736 I C 2.257 178.203 176.117 -0.285 0.000 1.088 736 I CA 1.245 62.427 61.300 -0.196 0.000 1.357 736 I CB -0.246 37.653 38.000 -0.168 0.000 1.051 736 I HN 0.123 nan 8.210 nan 0.000 0.409 737 I N 0.177 120.598 120.570 -0.248 0.000 2.208 737 I HA -0.309 3.862 4.170 0.001 0.000 0.245 737 I C 2.676 178.624 176.117 -0.282 0.000 1.097 737 I CA 1.212 62.338 61.300 -0.290 0.000 1.363 737 I CB -0.474 37.430 38.000 -0.160 0.000 1.051 737 I HN 0.341 nan 8.210 nan 0.000 0.413 738 Q N 0.901 120.587 119.800 -0.189 0.000 2.061 738 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 738 Q C 2.228 178.128 176.000 -0.168 0.000 0.984 738 Q CA 1.936 57.652 55.803 -0.144 0.000 0.846 738 Q CB -0.572 28.102 28.738 -0.107 0.000 0.902 738 Q HN 0.647 nan 8.270 nan 0.000 0.421 739 R N 0.226 120.611 120.500 -0.192 0.000 2.148 739 R HA -0.016 4.325 4.340 0.001 0.000 0.227 739 R C 1.802 177.957 176.300 -0.243 0.000 1.103 739 R CA 0.840 56.832 56.100 -0.180 0.000 0.983 739 R CB -0.080 30.125 30.300 -0.159 0.000 0.874 739 R HN -0.041 nan 8.270 nan 0.000 0.451 740 K N 1.458 121.601 120.400 -0.428 0.000 2.103 740 K HA -0.013 4.308 4.320 0.001 0.000 0.204 740 K C 1.829 178.193 176.600 -0.394 0.000 1.052 740 K CA 1.241 57.135 56.287 -0.655 0.000 0.945 740 K CB -0.019 31.453 32.500 -1.713 0.000 0.722 740 K HN 0.298 nan 8.250 nan 0.000 0.443 741 K N 1.078 121.320 120.400 -0.265 0.000 2.057 741 K HA -0.050 4.271 4.320 0.001 0.000 0.206 741 K C 2.262 178.861 176.600 -0.002 0.000 1.050 741 K CA 1.306 57.590 56.287 -0.005 0.000 0.935 741 K CB -0.298 32.215 32.500 0.021 0.000 0.715 741 K HN 0.228 nan 8.250 nan 0.000 0.439 742 I N -0.940 119.602 120.570 -0.047 0.000 2.286 742 I HA -0.091 4.080 4.170 0.001 0.000 0.248 742 I C 1.319 177.425 176.117 -0.017 0.000 1.115 742 I CA 0.447 61.730 61.300 -0.029 0.000 1.392 742 I CB -0.542 37.431 38.000 -0.044 0.000 1.065 742 I HN -0.101 nan 8.210 nan 0.000 0.418 755 Q N 0.445 120.356 119.800 0.186 0.000 2.482 755 Q HA 0.138 4.478 4.340 0.001 0.000 0.209 755 Q C 0.505 176.570 176.000 0.108 0.000 0.961 755 Q CA 0.601 56.470 55.803 0.111 0.000 0.945 755 Q CB 0.654 29.437 28.738 0.075 0.000 1.012 755 Q HN 0.414 nan 8.270 nan 0.000 0.515 756 S N -0.954 114.830 115.700 0.141 0.000 2.596 756 S HA 0.332 4.803 4.470 0.001 0.000 0.270 756 S C -1.155 173.473 174.600 0.047 0.000 1.155 756 S CA -0.746 57.502 58.200 0.080 0.000 0.827 756 S CB 1.858 65.090 63.200 0.054 0.000 1.130 756 S HN 0.014 nan 8.310 nan 0.000 0.467 757 S N 3.830 119.524 115.700 -0.011 0.000 2.481 757 S HA 0.398 4.869 4.470 0.001 0.000 0.276 757 S C -2.242 172.264 174.600 -0.156 0.000 1.247 757 S CA -0.667 57.481 58.200 -0.087 0.000 1.053 757 S CB 0.431 63.600 63.200 -0.052 0.000 0.925 757 S HN 0.595 nan 8.310 nan 0.000 0.491 758 P HA 0.299 nan 4.420 nan 0.000 0.274 758 P C -2.511 174.671 177.300 -0.197 0.000 1.231 758 P CA -1.442 61.466 63.100 -0.320 0.000 0.790 758 P CB -0.329 30.986 31.700 -0.642 0.000 0.951 759 P HA 0.052 nan 4.420 nan 0.000 0.270 759 P C -0.206 177.029 177.300 -0.109 0.000 1.223 759 P CA 0.089 63.127 63.100 -0.103 0.000 0.785 759 P CB 0.057 31.705 31.700 -0.086 0.000 0.923 760 T N 0.900 115.404 114.554 -0.084 0.000 2.928 760 T HA 0.101 4.451 4.350 0.001 0.000 0.305 760 T C 0.541 175.184 174.700 -0.095 0.000 1.035 760 T CA -0.302 61.761 62.100 -0.063 0.000 1.145 760 T CB 0.108 68.958 68.868 -0.030 0.000 0.963 760 T HN 0.128 nan 8.240 nan 0.000 0.545 761 V N 4.427 124.296 119.914 -0.074 0.000 2.599 761 V HA 0.026 4.146 4.120 0.001 0.000 0.300 761 V C 0.805 176.740 176.094 -0.265 0.000 1.034 761 V CA 0.202 62.396 62.300 -0.177 0.000 1.115 761 V CB 0.243 32.008 31.823 -0.096 0.000 0.934 761 V HN 0.755 nan 8.190 nan 0.000 0.485 762 E N 3.472 123.392 120.200 -0.466 0.000 2.216 762 E HA 0.360 4.710 4.350 0.001 0.000 0.279 762 E C -1.038 175.215 176.600 -0.580 0.000 0.997 762 E CA -0.211 55.893 56.400 -0.493 0.000 0.817 762 E CB 1.689 30.899 29.700 -0.818 0.000 1.096 762 E HN 0.632 nan 8.360 nan 0.000 0.393 763 W N 0.283 121.583 121.300 0.001 0.000 2.864 763 W HA 0.242 4.903 4.660 0.001 0.000 0.343 763 W C 0.749 177.409 176.519 0.235 0.000 1.109 763 W CA -0.436 56.960 57.345 0.085 0.000 1.192 763 W CB 1.117 30.596 29.460 0.032 0.000 1.426 763 W HN 0.682 nan 8.180 nan 0.000 0.529 764 H N 0.281 119.525 119.070 0.290 0.000 5.131 764 H HA 0.411 4.968 4.556 0.001 0.000 0.094 764 H C 1.273 176.637 175.328 0.060 0.000 1.308 764 H CA 0.839 56.956 56.048 0.116 0.000 0.586 764 H CB -0.149 29.574 29.762 -0.066 0.000 1.644 764 H HN 0.363 nan 8.280 nan 0.000 0.173 765 I N 0.100 120.374 120.570 -0.492 0.000 2.270 765 I HA 0.001 4.172 4.170 0.001 0.000 0.239 765 I C 0.518 176.541 176.117 -0.156 0.000 1.080 765 I CA 0.412 61.445 61.300 -0.446 0.000 1.383 765 I CB -0.279 37.361 38.000 -0.600 0.000 1.097 765 I HN 0.118 nan 8.210 nan 0.000 0.420 766 S N 2.360 118.020 115.700 -0.068 0.000 2.552 766 S HA 0.106 4.577 4.470 0.001 0.000 0.289 766 S C 0.201 174.884 174.600 0.137 0.000 1.304 766 S CA -0.242 58.007 58.200 0.083 0.000 1.063 766 S CB 0.239 63.534 63.200 0.158 0.000 0.848 766 S HN 0.143 nan 8.310 nan 0.000 0.499 767 R N 2.339 122.891 120.500 0.087 0.000 2.486 767 R HA 0.393 4.734 4.340 0.001 0.000 0.286 767 R C -2.756 173.421 176.300 -0.205 0.000 0.999 767 R CA -2.736 53.316 56.100 -0.080 0.000 0.993 767 R CB -0.279 30.009 30.300 -0.021 0.000 1.084 767 R HN 0.335 nan 8.270 nan 0.000 0.487 768 P HA -0.060 nan 4.420 nan 0.000 0.263 768 P C 0.753 177.878 177.300 -0.293 0.000 1.175 768 P CA 1.312 63.848 63.100 -0.939 0.000 0.761 768 P CB 0.384 31.517 31.700 -0.945 0.000 0.794 769 G N 2.304 111.039 108.800 -0.108 0.000 2.267 769 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 769 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 769 G C 0.337 175.031 174.900 -0.344 0.000 0.998 769 G CA -0.229 44.750 45.100 -0.201 0.000 0.620 769 G HN 0.690 nan 8.290 nan 0.000 0.529 770 H N 1.362 120.387 119.070 -0.076 0.000 2.745 770 H HA 0.335 4.892 4.556 0.001 0.000 0.235 770 H C 2.171 177.274 175.328 -0.375 0.000 1.815 770 H CA 0.355 56.327 56.048 -0.126 0.000 1.321 770 H CB -0.475 29.268 29.762 -0.031 0.000 1.716 770 H HN 0.638 nan 8.280 nan 0.000 0.546 771 I N -1.196 118.959 120.570 -0.691 0.000 2.567 771 I HA -0.207 3.964 4.170 0.001 0.000 0.257 771 I C 1.034 176.810 176.117 -0.568 0.000 1.184 771 I CA 1.106 61.623 61.300 -1.306 0.000 1.451 771 I CB -0.002 37.539 38.000 -0.764 0.000 1.089 771 I HN 0.092 nan 8.210 nan 0.000 0.441 772 E N 1.776 121.849 120.200 -0.211 0.000 2.338 772 E HA -0.141 4.210 4.350 0.001 0.000 0.197 772 E C 1.937 178.564 176.600 0.045 0.000 1.007 772 E CA 1.621 57.998 56.400 -0.037 0.000 0.849 772 E CB -0.729 28.979 29.700 0.013 0.000 0.774 772 E HN 0.760 nan 8.360 nan 0.000 0.506 773 T N -2.242 112.363 114.554 0.085 0.000 3.069 773 T HA 0.153 4.503 4.350 0.001 0.000 0.252 773 T C 0.159 174.999 174.700 0.233 0.000 1.053 773 T CA -0.543 61.651 62.100 0.157 0.000 0.964 773 T CB -0.234 68.711 68.868 0.128 0.000 1.005 773 T HN -0.153 nan 8.240 nan 0.000 0.532 774 F N 3.030 122.896 119.950 -0.140 0.000 2.578 774 F HA 0.571 5.098 4.527 0.002 0.000 0.376 774 F C 0.817 176.366 175.800 -0.418 0.000 1.085 774 F CA -0.790 56.955 58.000 -0.424 0.000 1.260 774 F CB -0.009 38.481 39.000 -0.848 0.000 1.095 774 F HN 0.233 nan 8.300 nan 0.000 0.573 775 D N 1.167 121.473 120.400 -0.157 0.000 2.725 775 D HA 0.083 4.724 4.640 0.001 0.000 0.292 775 D C 0.551 176.981 176.300 0.217 0.000 1.288 775 D CA -0.599 53.501 54.000 0.167 0.000 0.784 775 D CB 1.119 42.077 40.800 0.263 0.000 1.308 775 D HN 0.310 nan 8.370 nan 0.000 0.429 776 L N 1.186 122.667 121.223 0.429 0.000 2.013 776 L HA -0.035 4.306 4.340 0.001 0.000 0.212 776 L C 1.707 178.649 176.870 0.120 0.000 1.073 776 L CA 2.007 57.055 54.840 0.346 0.000 0.753 776 L CB -0.479 41.657 42.059 0.127 0.000 0.890 776 L HN 0.525 nan 8.230 nan 0.000 0.432 777 L N -1.466 119.768 121.223 0.019 0.000 2.567 777 L HA 0.047 4.388 4.340 0.001 0.000 0.225 777 L C 2.002 178.811 176.870 -0.102 0.000 1.119 777 L CA 0.842 55.650 54.840 -0.054 0.000 0.871 777 L CB -0.810 41.202 42.059 -0.079 0.000 1.036 777 L HN 0.430 nan 8.230 nan 0.000 0.459 778 T N -3.049 111.402 114.554 -0.171 0.000 3.037 778 T HA 0.213 4.564 4.350 0.001 0.000 0.252 778 T C 0.842 175.489 174.700 -0.089 0.000 1.073 778 T CA -0.032 61.912 62.100 -0.260 0.000 1.091 778 T CB 0.061 68.722 68.868 -0.345 0.000 0.935 778 T HN 0.008 nan 8.240 nan 0.000 0.488 779 L N 1.320 122.487 121.223 -0.092 0.000 2.454 779 L HA 0.376 4.717 4.340 0.001 0.000 0.256 779 L C 0.690 177.557 176.870 -0.006 0.000 1.136 779 L CA -1.173 53.592 54.840 -0.126 0.000 0.804 779 L CB 0.568 42.469 42.059 -0.262 0.000 1.181 779 L HN 0.300 nan 8.230 nan 0.000 0.469 780 H N 3.294 122.297 119.070 -0.112 0.000 2.690 780 H HA 0.107 4.663 4.556 0.001 0.000 0.314 780 H C -1.800 173.435 175.328 -0.156 0.000 1.069 780 H CA -1.874 54.097 56.048 -0.128 0.000 1.436 780 H CB 1.707 31.380 29.762 -0.149 0.000 1.462 780 H HN 0.303 nan 8.280 nan 0.000 0.511 781 P HA -0.188 nan 4.420 nan 0.000 0.216 781 P C 1.759 179.059 177.300 -0.000 0.000 1.150 781 P CA 1.181 64.246 63.100 -0.058 0.000 0.843 781 P CB 0.472 32.078 31.700 -0.157 0.000 0.787 782 I N -0.271 120.413 120.570 0.190 0.000 2.163 782 I HA -0.234 3.937 4.170 0.001 0.000 0.243 782 I C 2.649 178.692 176.117 -0.125 0.000 1.085 782 I CA 1.642 62.927 61.300 -0.026 0.000 1.347 782 I CB -0.652 37.264 38.000 -0.140 0.000 1.044 782 I HN -0.042 nan 8.210 nan 0.000 0.408 783 E N 1.130 121.244 120.200 -0.143 0.000 2.150 783 E HA -0.122 4.229 4.350 0.001 0.000 0.193 783 E C 2.056 178.581 176.600 -0.124 0.000 0.985 783 E CA 1.043 57.319 56.400 -0.207 0.000 0.814 783 E CB -0.179 29.301 29.700 -0.366 0.000 0.752 783 E HN 0.426 nan 8.360 nan 0.000 0.466 784 I N 0.058 120.590 120.570 -0.063 0.000 2.179 784 I HA -0.307 3.864 4.170 0.001 0.000 0.242 784 I C 2.251 178.253 176.117 -0.191 0.000 1.088 784 I CA 1.187 62.478 61.300 -0.016 0.000 1.357 784 I CB -0.335 37.731 38.000 0.111 0.000 1.051 784 I HN 0.133 nan 8.210 nan 0.000 0.409 785 A N 0.709 123.375 122.820 -0.256 0.000 1.902 785 A HA -0.196 4.124 4.320 0.001 0.000 0.217 785 A C 2.377 179.890 177.584 -0.119 0.000 1.181 785 A CA 1.457 53.265 52.037 -0.382 0.000 0.623 785 A CB -0.522 18.176 19.000 -0.503 0.000 0.818 785 A HN 0.300 nan 8.150 nan 0.000 0.443 786 R N -0.849 119.574 120.500 -0.128 0.000 2.070 786 R HA -0.114 4.226 4.340 0.001 0.000 0.233 786 R C 2.445 178.692 176.300 -0.088 0.000 1.137 786 R CA 1.499 57.536 56.100 -0.106 0.000 0.945 786 R CB -0.307 29.925 30.300 -0.112 0.000 0.845 786 R HN 0.483 nan 8.270 nan 0.000 0.430 787 Q N 0.622 120.380 119.800 -0.070 0.000 2.124 787 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 787 Q C 2.244 178.212 176.000 -0.052 0.000 0.977 787 Q CA 1.271 57.061 55.803 -0.021 0.000 0.850 787 Q CB -0.169 28.612 28.738 0.071 0.000 0.901 787 Q HN 0.401 nan 8.270 nan 0.000 0.429 788 L N 0.063 121.219 121.223 -0.113 0.000 2.156 788 L HA -0.132 4.209 4.340 0.001 0.000 0.208 788 L C 2.281 179.130 176.870 -0.034 0.000 1.095 788 L CA 1.128 55.916 54.840 -0.087 0.000 0.770 788 L CB -0.397 41.660 42.059 -0.003 0.000 0.914 788 L HN 0.186 nan 8.230 nan 0.000 0.439 789 T N 0.062 114.604 114.554 -0.020 0.000 2.777 789 T HA -0.137 4.213 4.350 0.001 0.000 0.266 789 T C 1.956 176.498 174.700 -0.263 0.000 1.040 789 T CA 1.065 63.044 62.100 -0.203 0.000 1.141 789 T CB -0.152 68.512 68.868 -0.341 0.000 0.868 789 T HN 0.168 nan 8.240 nan 0.000 0.444 790 L N 0.523 121.637 121.223 -0.181 0.000 2.017 790 L HA -0.049 4.292 4.340 0.001 0.000 0.208 790 L C 2.484 179.327 176.870 -0.045 0.000 1.073 790 L CA 1.139 55.933 54.840 -0.076 0.000 0.745 790 L CB -0.515 41.541 42.059 -0.004 0.000 0.894 790 L HN 0.253 nan 8.230 nan 0.000 0.432 791 L N -0.255 120.926 121.223 -0.071 0.000 1.989 791 L HA -0.271 4.070 4.340 0.001 0.000 0.211 791 L C 2.479 179.245 176.870 -0.174 0.000 1.071 791 L CA 1.676 56.450 54.840 -0.110 0.000 0.749 791 L CB -0.152 41.826 42.059 -0.135 0.000 0.890 791 L HN 0.292 nan 8.230 nan 0.000 0.431 792 E N -0.982 119.097 120.200 -0.203 0.000 2.150 792 E HA -0.211 4.139 4.350 0.001 0.000 0.193 792 E C 2.231 178.827 176.600 -0.008 0.000 0.985 792 E CA 1.141 57.437 56.400 -0.173 0.000 0.814 792 E CB 0.020 29.632 29.700 -0.147 0.000 0.752 792 E HN 0.467 nan 8.360 nan 0.000 0.466 793 S N 0.815 116.535 115.700 0.032 0.000 2.356 793 S HA -0.180 4.290 4.470 0.001 0.000 0.223 793 S C 1.488 176.208 174.600 0.201 0.000 1.032 793 S CA 1.500 59.822 58.200 0.203 0.000 1.005 793 S CB -0.157 63.199 63.200 0.260 0.000 0.867 793 S HN 0.176 nan 8.310 nan 0.000 0.449 794 D N 1.214 121.667 120.400 0.089 0.000 2.144 794 D HA -0.021 4.620 4.640 0.001 0.000 0.200 794 D C 1.967 178.273 176.300 0.011 0.000 0.978 794 D CA 0.797 54.826 54.000 0.049 0.000 0.833 794 D CB -0.366 40.444 40.800 0.016 0.000 0.961 794 D HN 0.397 nan 8.370 nan 0.000 0.470 795 L N -0.178 121.034 121.223 -0.018 0.000 2.056 795 L HA -0.185 4.155 4.340 0.001 0.000 0.207 795 L C 2.484 179.331 176.870 -0.039 0.000 1.078 795 L CA 0.942 55.745 54.840 -0.062 0.000 0.749 795 L CB -0.509 41.477 42.059 -0.120 0.000 0.901 795 L HN 0.068 nan 8.230 nan 0.000 0.433 796 Y N 1.424 121.681 120.300 -0.072 0.000 2.114 796 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 796 Y C 2.662 178.576 175.900 0.024 0.000 1.143 796 Y CA 1.439 59.524 58.100 -0.024 0.000 1.135 796 Y CB -0.353 38.172 38.460 0.108 0.000 0.980 796 Y HN -0.047 nan 8.280 nan 0.000 0.499 797 R N 0.259 120.622 120.500 -0.228 0.000 2.200 797 R HA -0.091 4.249 4.340 0.001 0.000 0.234 797 R C 2.260 178.434 176.300 -0.209 0.000 1.127 797 R CA 0.925 56.843 56.100 -0.304 0.000 0.989 797 R CB -0.475 29.797 30.300 -0.047 0.000 0.869 797 R HN 0.471 nan 8.270 nan 0.000 0.459 798 A N 0.776 123.504 122.820 -0.153 0.000 2.123 798 A HA 0.081 4.402 4.320 0.001 0.000 0.214 798 A C 0.843 178.343 177.584 -0.140 0.000 1.152 798 A CA 0.025 51.995 52.037 -0.111 0.000 0.728 798 A CB 0.382 19.334 19.000 -0.080 0.000 0.814 798 A HN 0.019 nan 8.150 nan 0.000 0.464 799 V N 2.675 122.468 119.914 -0.201 0.000 2.479 799 V HA 0.091 4.212 4.120 0.001 0.000 0.281 799 V C -0.249 175.766 176.094 -0.132 0.000 1.031 799 V CA -0.163 62.019 62.300 -0.197 0.000 1.038 799 V CB 0.681 32.337 31.823 -0.279 0.000 0.981 799 V HN 0.480 nan 8.190 nan 0.000 0.478 800 Q N 6.382 126.105 119.800 -0.127 0.000 2.230 800 Q HA 0.311 4.652 4.340 0.001 0.000 0.253 800 Q C -1.701 174.275 176.000 -0.040 0.000 0.919 800 Q CA -2.368 53.394 55.803 -0.068 0.000 0.908 800 Q CB 1.244 29.907 28.738 -0.126 0.000 1.245 800 Q HN 0.328 nan 8.270 nan 0.000 0.437 801 P HA -0.232 nan 4.420 nan 0.000 0.216 801 P C 1.280 178.589 177.300 0.015 0.000 1.154 801 P CA 2.020 65.127 63.100 0.012 0.000 0.865 801 P CB 0.196 31.915 31.700 0.031 0.000 0.789 802 S N -0.717 115.010 115.700 0.045 0.000 2.500 802 S HA -0.180 4.291 4.470 0.001 0.000 0.239 802 S C 1.671 176.246 174.600 -0.042 0.000 0.989 802 S CA 1.049 59.250 58.200 0.002 0.000 0.951 802 S CB -1.077 62.167 63.200 0.072 0.000 0.759 802 S HN 0.287 nan 8.310 nan 0.000 0.523 803 E N 0.113 120.276 120.200 -0.062 0.000 2.427 803 E HA 0.082 4.433 4.350 0.001 0.000 0.196 803 E C 1.142 177.800 176.600 0.097 0.000 1.028 803 E CA 0.528 56.907 56.400 -0.036 0.000 0.864 803 E CB -0.085 29.551 29.700 -0.107 0.000 0.813 803 E HN 0.481 nan 8.360 nan 0.000 0.514 804 L N -0.156 121.124 121.223 0.094 0.000 2.575 804 L HA 0.059 4.400 4.340 0.001 0.000 0.228 804 L C 0.523 177.560 176.870 0.278 0.000 1.075 804 L CA 0.224 55.198 54.840 0.224 0.000 0.867 804 L CB 0.481 42.572 42.059 0.053 0.000 1.097 804 L HN -0.156 nan 8.230 nan 0.000 0.485 805 V N 1.210 121.188 119.914 0.106 0.000 2.694 805 V HA 0.224 4.344 4.120 0.001 0.000 0.306 805 V C 1.542 177.651 176.094 0.026 0.000 1.054 805 V CA 0.922 63.243 62.300 0.035 0.000 1.161 805 V CB 0.067 31.857 31.823 -0.056 0.000 0.916 805 V HN 0.641 nan 8.190 nan 0.000 0.490 806 G N 3.936 112.735 108.800 -0.002 0.000 2.168 806 G HA2 -0.302 3.658 3.960 0.001 0.000 0.257 806 G HA3 -0.302 3.658 3.960 0.001 0.000 0.257 806 G C 0.545 175.396 174.900 -0.082 0.000 0.997 806 G CA 0.525 45.599 45.100 -0.043 0.000 0.708 806 G HN 1.465 nan 8.290 nan 0.000 0.520 807 S N -2.688 112.978 115.700 -0.057 0.000 3.533 807 S HA -0.358 4.113 4.470 0.001 0.000 0.347 807 S C 2.123 176.474 174.600 -0.416 0.000 1.101 807 S CA 1.578 59.531 58.200 -0.412 0.000 1.009 807 S CB -2.034 60.875 63.200 -0.484 0.000 0.916 807 S HN 2.161 nan 8.310 nan 0.000 0.496 808 V N -1.347 118.513 119.914 -0.090 0.000 2.688 808 V HA -0.169 3.952 4.120 0.001 0.000 0.256 808 V C 1.884 177.960 176.094 -0.030 0.000 1.084 808 V CA 1.996 64.257 62.300 -0.065 0.000 1.103 808 V CB -1.294 30.523 31.823 -0.010 0.000 0.688 808 V HN 0.909 nan 8.190 nan 0.000 0.480 809 W N 2.372 123.648 121.300 -0.040 0.000 2.825 809 W HA 0.127 4.787 4.660 0.001 0.000 0.243 809 W C 1.643 178.147 176.519 -0.024 0.000 1.293 809 W CA 1.015 58.339 57.345 -0.035 0.000 1.403 809 W CB -1.087 28.355 29.460 -0.030 0.000 1.134 809 W HN 0.340 nan 8.180 nan 0.000 0.666 810 T N -2.703 111.484 114.554 -0.613 0.000 3.044 810 T HA 0.335 4.685 4.350 0.001 0.000 0.260 810 T C 0.426 174.968 174.700 -0.263 0.000 1.019 810 T CA -0.475 61.331 62.100 -0.490 0.000 0.921 810 T CB -0.052 68.402 68.868 -0.691 0.000 1.053 810 T HN 0.029 nan 8.240 nan 0.000 0.533 811 K N 0.923 121.204 120.400 -0.200 0.000 2.211 811 K HA 0.448 4.769 4.320 0.001 0.000 0.237 811 K C 0.771 177.326 176.600 -0.075 0.000 1.002 811 K CA -0.888 55.322 56.287 -0.128 0.000 0.885 811 K CB 1.531 33.955 32.500 -0.126 0.000 1.136 811 K HN -0.047 nan 8.250 nan 0.000 0.448 812 E N 1.064 121.229 120.200 -0.059 0.000 2.136 812 E HA -0.248 4.102 4.350 0.001 0.000 0.208 812 E C 0.088 176.671 176.600 -0.029 0.000 1.035 812 E CA 1.640 58.016 56.400 -0.039 0.000 0.838 812 E CB -0.010 29.670 29.700 -0.034 0.000 0.748 812 E HN 0.445 nan 8.360 nan 0.000 0.459 813 D N 0.218 120.599 120.400 -0.031 0.000 2.538 813 D HA -0.007 4.634 4.640 0.001 0.000 0.234 813 D C 1.295 177.586 176.300 -0.015 0.000 1.191 813 D CA 0.123 54.110 54.000 -0.022 0.000 0.828 813 D CB 0.181 40.966 40.800 -0.025 0.000 0.981 813 D HN 0.334 nan 8.370 nan 0.000 0.490 814 K N 0.855 121.249 120.400 -0.010 0.000 2.032 814 K HA -0.176 4.144 4.320 0.001 0.000 0.209 814 K C 1.311 177.925 176.600 0.023 0.000 1.048 814 K CA 0.941 57.240 56.287 0.019 0.000 0.927 814 K CB -0.068 32.451 32.500 0.032 0.000 0.712 814 K HN -0.112 nan 8.250 nan 0.000 0.441 815 E N 0.781 120.987 120.200 0.011 0.000 2.209 815 E HA -0.138 4.213 4.350 0.001 0.000 0.196 815 E C 2.063 178.661 176.600 -0.004 0.000 0.993 815 E CA 0.909 57.312 56.400 0.006 0.000 0.819 815 E CB -0.096 29.605 29.700 0.003 0.000 0.745 815 E HN 0.454 nan 8.360 nan 0.000 0.477 816 I N 1.102 121.668 120.570 -0.007 0.000 2.628 816 I HA -0.071 4.099 4.170 0.001 0.000 0.255 816 I C 1.597 177.700 176.117 -0.024 0.000 1.119 816 I CA 0.569 61.862 61.300 -0.012 0.000 1.448 816 I CB -0.773 37.222 38.000 -0.009 0.000 1.133 816 I HN 0.026 nan 8.210 nan 0.000 0.438 817 N N 0.676 119.361 118.700 -0.025 0.000 2.416 817 N HA -0.001 4.739 4.740 0.001 0.000 0.177 817 N C 0.497 175.972 175.510 -0.058 0.000 1.036 817 N CA 0.533 53.557 53.050 -0.044 0.000 0.901 817 N CB 0.328 38.794 38.487 -0.035 0.000 0.976 817 N HN 0.143 nan 8.380 nan 0.000 0.444 818 S N 0.859 116.547 115.700 -0.020 0.000 2.617 818 S HA 0.201 4.671 4.470 0.001 0.000 0.237 818 S C -1.827 172.750 174.600 -0.038 0.000 1.142 818 S CA -0.834 57.354 58.200 -0.019 0.000 1.167 818 S CB 1.537 64.796 63.200 0.099 0.000 1.068 818 S HN 0.172 nan 8.310 nan 0.000 0.470 819 P HA -0.145 nan 4.420 nan 0.000 0.215 819 P C 0.894 178.151 177.300 -0.072 0.000 1.157 819 P CA 1.363 64.433 63.100 -0.050 0.000 0.868 819 P CB 0.063 31.736 31.700 -0.044 0.000 0.788 820 N N 0.018 118.656 118.700 -0.104 0.000 2.106 820 N HA -0.115 4.626 4.740 0.001 0.000 0.188 820 N C 1.957 177.361 175.510 -0.177 0.000 1.029 820 N CA 0.757 53.729 53.050 -0.129 0.000 0.848 820 N CB -1.118 37.282 38.487 -0.144 0.000 1.007 820 N HN 0.103 nan 8.380 nan 0.000 0.423 821 L N 1.667 122.767 121.223 -0.205 0.000 2.046 821 L HA -0.034 4.306 4.340 0.001 0.000 0.208 821 L C 2.089 178.826 176.870 -0.221 0.000 1.077 821 L CA 1.282 55.944 54.840 -0.296 0.000 0.747 821 L CB -0.782 41.095 42.059 -0.304 0.000 0.896 821 L HN 0.085 nan 8.230 nan 0.000 0.432 822 L N -0.606 120.553 121.223 -0.107 0.000 2.046 822 L HA -0.235 4.106 4.340 0.001 0.000 0.208 822 L C 2.655 179.495 176.870 -0.050 0.000 1.077 822 L CA 1.602 56.417 54.840 -0.042 0.000 0.747 822 L CB -0.611 41.455 42.059 0.011 0.000 0.896 822 L HN 0.302 nan 8.230 nan 0.000 0.432 823 K N 0.052 120.416 120.400 -0.061 0.000 2.063 823 K HA -0.249 4.071 4.320 0.001 0.000 0.208 823 K C 2.234 178.812 176.600 -0.037 0.000 1.048 823 K CA 1.690 57.951 56.287 -0.043 0.000 0.928 823 K CB -0.069 32.399 32.500 -0.053 0.000 0.713 823 K HN 0.188 nan 8.250 nan 0.000 0.442 824 M N 0.474 120.015 119.600 -0.098 0.000 2.156 824 M HA -0.121 4.360 4.480 0.001 0.000 0.264 824 M C 1.878 178.155 176.300 -0.038 0.000 1.067 824 M CA 1.405 56.651 55.300 -0.089 0.000 1.131 824 M CB -0.019 32.441 32.600 -0.235 0.000 1.368 824 M HN 0.161 nan 8.290 nan 0.000 0.416 825 I N -0.011 120.503 120.570 -0.093 0.000 2.163 825 I HA -0.344 3.827 4.170 0.001 0.000 0.243 825 I C 2.395 178.514 176.117 0.004 0.000 1.085 825 I CA 1.470 62.740 61.300 -0.050 0.000 1.347 825 I CB -0.432 37.537 38.000 -0.051 0.000 1.044 825 I HN 0.321 nan 8.210 nan 0.000 0.408 826 R N -0.486 120.020 120.500 0.010 0.000 2.096 826 R HA -0.234 4.107 4.340 0.001 0.000 0.235 826 R C 2.355 178.663 176.300 0.013 0.000 1.127 826 R CA 1.696 57.806 56.100 0.016 0.000 0.968 826 R CB -0.650 29.658 30.300 0.013 0.000 0.861 826 R HN 0.456 nan 8.270 nan 0.000 0.440 827 H N 0.420 119.468 119.070 -0.037 0.000 2.319 827 H HA -0.073 4.484 4.556 0.001 0.000 0.299 827 H C 1.701 177.017 175.328 -0.019 0.000 1.092 827 H CA 2.281 58.306 56.048 -0.038 0.000 1.302 827 H CB -0.223 29.511 29.762 -0.047 0.000 1.373 827 H HN -0.024 nan 8.280 nan 0.000 0.497 828 T N -0.476 113.996 114.554 -0.137 0.000 2.746 828 T HA -0.170 4.181 4.350 0.001 0.000 0.267 828 T C 1.962 176.615 174.700 -0.078 0.000 1.039 828 T CA 1.915 63.944 62.100 -0.118 0.000 1.142 828 T CB -0.569 68.319 68.868 0.033 0.000 0.866 828 T HN 0.487 nan 8.240 nan 0.000 0.444 829 T N 2.090 116.628 114.554 -0.026 0.000 2.684 829 T HA -0.110 4.241 4.350 0.001 0.000 0.267 829 T C 1.946 176.649 174.700 0.007 0.000 1.036 829 T CA 1.454 63.568 62.100 0.023 0.000 1.148 829 T CB -0.532 68.359 68.868 0.039 0.000 0.863 829 T HN 0.513 nan 8.240 nan 0.000 0.436 830 N N 0.543 119.206 118.700 -0.060 0.000 2.120 830 N HA -0.051 4.690 4.740 0.001 0.000 0.188 830 N C 1.754 177.219 175.510 -0.076 0.000 1.024 830 N CA 0.659 53.670 53.050 -0.065 0.000 0.852 830 N CB -0.185 38.237 38.487 -0.108 0.000 1.003 830 N HN 0.121 nan 8.380 nan 0.000 0.424 831 L N 1.076 122.160 121.223 -0.231 0.000 2.027 831 L HA -0.094 4.247 4.340 0.001 0.000 0.206 831 L C 2.052 178.820 176.870 -0.170 0.000 1.074 831 L CA 1.742 56.417 54.840 -0.275 0.000 0.745 831 L CB -0.915 40.883 42.059 -0.435 0.000 0.898 831 L HN 0.075 nan 8.230 nan 0.000 0.433 832 T N -0.004 114.555 114.554 0.008 0.000 2.684 832 T HA -0.198 4.153 4.350 0.001 0.000 0.267 832 T C 1.966 176.811 174.700 0.242 0.000 1.036 832 T CA 1.929 64.151 62.100 0.202 0.000 1.148 832 T CB -0.379 68.604 68.868 0.192 0.000 0.863 832 T HN 0.287 nan 8.240 nan 0.000 0.436 833 L N -0.940 120.414 121.223 0.218 0.000 2.083 833 L HA -0.069 4.272 4.340 0.001 0.000 0.209 833 L C 2.434 179.525 176.870 0.369 0.000 1.083 833 L CA 1.211 56.242 54.840 0.318 0.000 0.752 833 L CB -0.426 41.842 42.059 0.349 0.000 0.899 833 L HN 0.402 nan 8.230 nan 0.000 0.433 834 W N 0.619 121.963 121.300 0.075 0.000 2.358 834 W HA -0.214 4.447 4.660 0.001 0.000 0.303 834 W C 2.246 178.872 176.519 0.178 0.000 1.208 834 W CA 1.240 58.628 57.345 0.071 0.000 1.274 834 W CB -0.352 29.062 29.460 -0.076 0.000 1.138 834 W HN -0.017 nan 8.180 nan 0.000 0.515 835 F N 1.201 121.252 119.950 0.168 0.000 2.095 835 F HA -0.191 4.337 4.527 0.001 0.000 0.298 835 F C 2.361 178.140 175.800 -0.036 0.000 1.104 835 F CA 2.094 60.073 58.000 -0.035 0.000 1.232 835 F CB -1.411 37.654 39.000 0.107 0.000 0.987 835 F HN -0.021 nan 8.300 nan 0.000 0.475 836 E N 0.027 120.391 120.200 0.274 0.000 2.085 836 E HA -0.273 4.078 4.350 0.001 0.000 0.194 836 E C 2.223 178.884 176.600 0.102 0.000 0.994 836 E CA 1.544 58.049 56.400 0.174 0.000 0.801 836 E CB -0.249 29.561 29.700 0.184 0.000 0.743 836 E HN 0.329 nan 8.360 nan 0.000 0.453 837 K N 0.578 121.065 120.400 0.145 0.000 2.009 837 K HA -0.177 4.143 4.320 0.001 0.000 0.210 837 K C 2.222 178.850 176.600 0.046 0.000 1.049 837 K CA 1.665 58.046 56.287 0.158 0.000 0.929 837 K CB -0.207 32.497 32.500 0.341 0.000 0.714 837 K HN 0.180 nan 8.250 nan 0.000 0.440 838 C N 0.639 119.885 119.300 -0.089 0.000 2.413 838 C HA -0.110 4.351 4.460 0.001 0.000 0.277 838 C C 2.507 177.478 174.990 -0.031 0.000 1.265 838 C CA 0.561 59.509 59.018 -0.117 0.000 1.752 838 C CB -0.773 26.770 27.740 -0.328 0.000 1.998 838 C HN 0.487 nan 8.230 nan 0.000 0.489 839 I N 1.236 121.788 120.570 -0.029 0.000 2.162 839 I HA -0.143 4.028 4.170 0.001 0.000 0.238 839 I C 2.504 178.588 176.117 -0.056 0.000 1.076 839 I CA 1.841 63.118 61.300 -0.037 0.000 1.353 839 I CB -0.585 37.400 38.000 -0.025 0.000 1.063 839 I HN 0.288 nan 8.210 nan 0.000 0.408 840 V N -1.664 118.214 119.914 -0.060 0.000 2.759 840 V HA -0.131 3.989 4.120 0.001 0.000 0.256 840 V C 1.764 177.774 176.094 -0.140 0.000 1.080 840 V CA 1.454 63.682 62.300 -0.121 0.000 1.101 840 V CB -0.855 30.872 31.823 -0.160 0.000 0.698 840 V HN 0.427 nan 8.190 nan 0.000 0.477 841 E N 0.585 120.745 120.200 -0.067 0.000 2.481 841 E HA 0.036 4.387 4.350 0.001 0.000 0.195 841 E C 0.343 176.890 176.600 -0.090 0.000 1.047 841 E CA 0.576 56.947 56.400 -0.047 0.000 0.867 841 E CB 0.038 29.775 29.700 0.062 0.000 0.858 841 E HN 0.573 nan 8.360 nan 0.000 0.513 842 T N 1.776 116.279 114.554 -0.084 0.000 2.997 842 T HA 0.105 4.456 4.350 0.001 0.000 0.311 842 T C 0.682 175.277 174.700 -0.176 0.000 1.079 842 T CA -0.102 61.943 62.100 -0.092 0.000 0.982 842 T CB 0.696 69.592 68.868 0.045 0.000 1.032 842 T HN 0.113 nan 8.240 nan 0.000 0.581 843 E N 2.004 122.038 120.200 -0.276 0.000 2.107 843 E HA -0.065 4.286 4.350 0.001 0.000 0.191 843 E C 1.203 177.626 176.600 -0.296 0.000 0.982 843 E CA 0.268 56.363 56.400 -0.508 0.000 0.809 843 E CB 0.158 29.372 29.700 -0.811 0.000 0.756 843 E HN 0.504 nan 8.360 nan 0.000 0.459 844 N N 1.689 120.339 118.700 -0.083 0.000 2.468 844 N HA -0.083 4.658 4.740 0.001 0.000 0.265 844 N C 0.919 176.437 175.510 0.012 0.000 1.199 844 N CA -0.124 52.953 53.050 0.044 0.000 0.928 844 N CB 1.146 39.648 38.487 0.026 0.000 1.059 844 N HN 0.021 nan 8.380 nan 0.000 0.467 845 L N 4.758 126.005 121.223 0.039 0.000 2.012 845 L HA -0.137 4.204 4.340 0.001 0.000 0.210 845 L C 1.814 178.679 176.870 -0.009 0.000 1.073 845 L CA 1.878 56.720 54.840 0.003 0.000 0.748 845 L CB -0.509 41.552 42.059 0.004 0.000 0.891 845 L HN 0.573 nan 8.230 nan 0.000 0.431 846 E N 0.124 120.326 120.200 0.004 0.000 2.110 846 E HA -0.183 4.168 4.350 0.001 0.000 0.193 846 E C 2.166 178.773 176.600 0.012 0.000 0.988 846 E CA 1.427 57.828 56.400 0.001 0.000 0.804 846 E CB -0.265 29.439 29.700 0.007 0.000 0.745 846 E HN 0.651 nan 8.360 nan 0.000 0.458 847 E N 0.154 120.379 120.200 0.042 0.000 2.107 847 E HA -0.110 4.241 4.350 0.001 0.000 0.191 847 E C 2.196 178.841 176.600 0.075 0.000 0.982 847 E CA 0.560 57.024 56.400 0.106 0.000 0.809 847 E CB -0.058 29.766 29.700 0.207 0.000 0.756 847 E HN 0.081 nan 8.360 nan 0.000 0.459 848 R N 0.962 121.473 120.500 0.018 0.000 2.075 848 R HA -0.113 4.228 4.340 0.001 0.000 0.232 848 R C 2.282 178.528 176.300 -0.089 0.000 1.126 848 R CA 0.897 56.977 56.100 -0.035 0.000 0.963 848 R CB -0.109 30.145 30.300 -0.075 0.000 0.858 848 R HN -0.010 nan 8.270 nan 0.000 0.435 849 V N 1.114 120.974 119.914 -0.090 0.000 2.332 849 V HA -0.266 3.855 4.120 0.001 0.000 0.248 849 V C 2.457 178.487 176.094 -0.107 0.000 1.055 849 V CA 1.981 64.206 62.300 -0.124 0.000 1.038 849 V CB -0.761 31.009 31.823 -0.088 0.000 0.651 849 V HN 0.564 nan 8.190 nan 0.000 0.450 850 A N -0.401 122.379 122.820 -0.066 0.000 1.908 850 A HA -0.179 4.141 4.320 0.001 0.000 0.218 850 A C 2.404 179.934 177.584 -0.089 0.000 1.181 850 A CA 2.180 54.178 52.037 -0.066 0.000 0.627 850 A CB -0.700 18.278 19.000 -0.038 0.000 0.818 850 A HN 0.342 nan 8.150 nan 0.000 0.445 851 V N -0.512 119.352 119.914 -0.082 0.000 2.343 851 V HA -0.218 3.902 4.120 0.001 0.000 0.247 851 V C 2.583 178.600 176.094 -0.128 0.000 1.051 851 V CA 1.968 64.211 62.300 -0.095 0.000 1.036 851 V CB -0.620 31.169 31.823 -0.056 0.000 0.654 851 V HN 0.381 nan 8.190 nan 0.000 0.451 852 V N -0.553 119.265 119.914 -0.160 0.000 2.343 852 V HA -0.243 3.878 4.120 0.001 0.000 0.247 852 V C 2.658 178.653 176.094 -0.166 0.000 1.051 852 V CA 2.303 64.481 62.300 -0.202 0.000 1.036 852 V CB -0.616 31.000 31.823 -0.346 0.000 0.654 852 V HN 0.618 nan 8.190 nan 0.000 0.451 853 S N -0.384 115.228 115.700 -0.146 0.000 2.383 853 S HA -0.264 4.207 4.470 0.001 0.000 0.229 853 S C 2.164 176.693 174.600 -0.119 0.000 1.030 853 S CA 1.937 60.068 58.200 -0.116 0.000 1.002 853 S CB -0.245 62.895 63.200 -0.100 0.000 0.829 853 S HN 0.484 nan 8.310 nan 0.000 0.467 854 R N 0.935 121.359 120.500 -0.126 0.000 2.090 854 R HA 0.221 4.562 4.340 0.001 0.000 0.228 854 R C 2.064 178.276 176.300 -0.146 0.000 1.110 854 R CA 1.447 57.469 56.100 -0.130 0.000 0.973 854 R CB -0.658 29.574 30.300 -0.113 0.000 0.869 854 R HN 0.546 nan 8.270 nan 0.000 0.440 855 I N -0.104 120.358 120.570 -0.181 0.000 2.315 855 I HA -0.240 3.930 4.170 0.001 0.000 0.248 855 I C 1.877 177.846 176.117 -0.247 0.000 1.117 855 I CA 1.165 62.288 61.300 -0.295 0.000 1.404 855 I CB -0.200 37.537 38.000 -0.438 0.000 1.071 855 I HN 0.146 nan 8.210 nan 0.000 0.419 856 I N 0.511 120.984 120.570 -0.161 0.000 2.315 856 I HA -0.231 3.939 4.170 0.001 0.000 0.248 856 I C 2.357 178.412 176.117 -0.104 0.000 1.117 856 I CA 1.297 62.536 61.300 -0.101 0.000 1.404 856 I CB -0.357 37.611 38.000 -0.055 0.000 1.071 856 I HN 0.244 nan 8.210 nan 0.000 0.419 857 E N 0.975 121.101 120.200 -0.122 0.000 2.110 857 E HA -0.191 4.160 4.350 0.001 0.000 0.193 857 E C 2.292 178.791 176.600 -0.168 0.000 0.988 857 E CA 1.162 57.488 56.400 -0.123 0.000 0.804 857 E CB -0.027 29.596 29.700 -0.128 0.000 0.745 857 E HN 0.504 nan 8.360 nan 0.000 0.458 858 I N 1.098 121.536 120.570 -0.220 0.000 2.315 858 I HA -0.254 3.917 4.170 0.001 0.000 0.248 858 I C 2.533 178.375 176.117 -0.459 0.000 1.117 858 I CA 0.682 61.757 61.300 -0.375 0.000 1.404 858 I CB -0.119 37.675 38.000 -0.342 0.000 1.071 858 I HN 0.154 nan 8.210 nan 0.000 0.419 859 L N 0.396 121.498 121.223 -0.202 0.000 2.046 859 L HA -0.280 4.060 4.340 0.001 0.000 0.208 859 L C 2.600 179.475 176.870 0.007 0.000 1.077 859 L CA 1.598 56.449 54.840 0.018 0.000 0.747 859 L CB -0.260 41.825 42.059 0.043 0.000 0.896 859 L HN 0.276 nan 8.230 nan 0.000 0.432 860 Q N -0.856 118.912 119.800 -0.053 0.000 2.096 860 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 860 Q C 2.152 178.126 176.000 -0.043 0.000 0.982 860 Q CA 2.067 57.850 55.803 -0.035 0.000 0.850 860 Q CB -0.148 28.561 28.738 -0.047 0.000 0.901 860 Q HN 0.490 nan 8.270 nan 0.000 0.422 861 V N -0.088 119.761 119.914 -0.109 0.000 2.453 861 V HA -0.190 3.930 4.120 0.001 0.000 0.247 861 V C 1.799 177.877 176.094 -0.027 0.000 1.048 861 V CA 1.236 63.473 62.300 -0.104 0.000 1.049 861 V CB -0.551 31.167 31.823 -0.174 0.000 0.672 861 V HN 0.250 nan 8.190 nan 0.000 0.457 862 F N 0.872 120.779 119.950 -0.072 0.000 2.095 862 F HA -0.246 4.282 4.527 0.001 0.000 0.298 862 F C 2.633 178.343 175.800 -0.149 0.000 1.104 862 F CA 1.906 59.846 58.000 -0.100 0.000 1.232 862 F CB -0.995 37.966 39.000 -0.065 0.000 0.987 862 F HN 0.210 nan 8.300 nan 0.000 0.475 863 Q N 0.162 120.013 119.800 0.085 0.000 2.124 863 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 863 Q C 2.208 178.171 176.000 -0.061 0.000 0.977 863 Q CA 1.756 57.533 55.803 -0.042 0.000 0.850 863 Q CB -0.272 28.477 28.738 0.019 0.000 0.901 863 Q HN 0.536 nan 8.270 nan 0.000 0.429 864 E N -0.041 120.150 120.200 -0.015 0.000 2.110 864 E HA -0.161 4.190 4.350 0.001 0.000 0.193 864 E C 1.409 178.011 176.600 0.003 0.000 0.988 864 E CA 0.985 57.380 56.400 -0.008 0.000 0.804 864 E CB 0.045 29.740 29.700 -0.008 0.000 0.745 864 E HN 0.452 nan 8.360 nan 0.000 0.458 865 L N 0.589 121.823 121.223 0.018 0.000 2.611 865 L HA 0.115 4.456 4.340 0.001 0.000 0.229 865 L C 0.120 177.034 176.870 0.072 0.000 1.137 865 L CA -0.253 54.650 54.840 0.104 0.000 0.901 865 L CB -0.022 42.098 42.059 0.100 0.000 1.098 865 L HN 0.076 nan 8.230 nan 0.000 0.456 866 N N 1.353 119.955 118.700 -0.165 0.000 2.735 866 N HA -0.216 4.525 4.740 0.001 0.000 0.248 866 N C -0.039 175.159 175.510 -0.520 0.000 1.083 866 N CA 0.626 53.380 53.050 -0.493 0.000 0.703 866 N CB -1.413 36.938 38.487 -0.226 0.000 1.005 866 N HN 0.347 nan 8.380 nan 0.000 0.550 867 N N 0.519 118.992 118.700 -0.379 0.000 2.949 867 N HA 0.226 4.966 4.740 0.001 0.000 0.243 867 N C 0.643 175.951 175.510 -0.337 0.000 1.113 867 N CA -0.427 52.460 53.050 -0.272 0.000 0.980 867 N CB -0.319 38.023 38.487 -0.243 0.000 1.256 867 N HN 0.062 nan 8.380 nan 0.000 0.508 868 F N 1.349 121.302 119.950 0.005 0.000 2.234 868 F HA -0.056 4.472 4.527 0.001 0.000 0.299 868 F C 2.175 177.949 175.800 -0.043 0.000 1.087 868 F CA 0.683 58.702 58.000 0.031 0.000 1.340 868 F CB -0.555 38.572 39.000 0.212 0.000 1.031 868 F HN 0.449 nan 8.300 nan 0.000 0.500 869 N N 0.457 119.237 118.700 0.133 0.000 2.036 869 N HA -0.152 4.588 4.740 0.001 0.000 0.195 869 N C 2.192 177.658 175.510 -0.074 0.000 1.037 869 N CA 1.874 54.997 53.050 0.122 0.000 0.855 869 N CB -0.734 37.794 38.487 0.068 0.000 1.033 869 N HN 0.204 nan 8.380 nan 0.000 0.423 870 G N -0.104 108.441 108.800 -0.426 0.000 2.421 870 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 870 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 870 G C 1.618 176.301 174.900 -0.360 0.000 1.171 870 G CA 1.035 45.550 45.100 -0.975 0.000 0.775 870 G HN 0.252 nan 8.290 nan 0.000 0.543 871 V N 1.039 120.874 119.914 -0.133 0.000 2.282 871 V HA -0.169 3.952 4.120 0.001 0.000 0.249 871 V C 2.888 179.018 176.094 0.060 0.000 1.057 871 V CA 1.653 64.016 62.300 0.104 0.000 1.032 871 V CB -0.427 31.459 31.823 0.104 0.000 0.645 871 V HN 0.348 nan 8.190 nan 0.000 0.447 872 L N -0.562 120.646 121.223 -0.024 0.000 2.291 872 L HA -0.115 4.225 4.340 0.001 0.000 0.214 872 L C 2.448 179.333 176.870 0.025 0.000 1.120 872 L CA 1.091 55.865 54.840 -0.109 0.000 0.799 872 L CB -0.519 41.260 42.059 -0.466 0.000 0.925 872 L HN 0.424 nan 8.230 nan 0.000 0.446 873 E N -0.436 119.832 120.200 0.114 0.000 2.107 873 E HA -0.147 4.203 4.350 0.001 0.000 0.191 873 E C 2.281 179.059 176.600 0.297 0.000 0.982 873 E CA 0.902 57.432 56.400 0.217 0.000 0.809 873 E CB 0.059 29.898 29.700 0.233 0.000 0.756 873 E HN 0.255 nan 8.360 nan 0.000 0.459 874 V N 0.892 120.963 119.914 0.262 0.000 2.307 874 V HA -0.214 3.906 4.120 0.001 0.000 0.245 874 V C 2.327 178.489 176.094 0.113 0.000 1.045 874 V CA 1.217 63.604 62.300 0.145 0.000 1.024 874 V CB -0.268 31.594 31.823 0.064 0.000 0.651 874 V HN 0.127 nan 8.190 nan 0.000 0.449 875 V N -0.239 119.729 119.914 0.091 0.000 2.332 875 V HA -0.283 3.838 4.120 0.001 0.000 0.248 875 V C 2.699 178.844 176.094 0.086 0.000 1.055 875 V CA 2.431 64.774 62.300 0.071 0.000 1.038 875 V CB -0.728 31.086 31.823 -0.014 0.000 0.651 875 V HN 0.631 nan 8.190 nan 0.000 0.450 876 S N -0.252 115.501 115.700 0.089 0.000 2.370 876 S HA -0.207 4.264 4.470 0.001 0.000 0.226 876 S C 2.118 176.813 174.600 0.158 0.000 1.033 876 S CA 1.739 60.006 58.200 0.112 0.000 1.011 876 S CB -0.322 62.962 63.200 0.140 0.000 0.852 876 S HN 0.627 nan 8.310 nan 0.000 0.457 877 A N 1.750 124.696 122.820 0.209 0.000 1.898 877 A HA 0.015 4.336 4.320 0.001 0.000 0.216 877 A C 2.234 179.948 177.584 0.216 0.000 1.181 877 A CA 1.625 53.807 52.037 0.242 0.000 0.620 877 A CB -0.566 18.637 19.000 0.339 0.000 0.819 877 A HN 0.558 nan 8.150 nan 0.000 0.442 878 M N 0.296 120.019 119.600 0.203 0.000 2.296 878 M HA -0.044 4.437 4.480 0.001 0.000 0.265 878 M C 0.832 177.271 176.300 0.232 0.000 1.064 878 M CA 0.969 56.418 55.300 0.249 0.000 1.109 878 M CB -1.345 31.389 32.600 0.224 0.000 1.396 878 M HN 0.349 nan 8.290 nan 0.000 0.430 879 N N 0.562 119.378 118.700 0.194 0.000 2.336 879 N HA 0.026 4.767 4.740 0.001 0.000 0.189 879 N C 0.377 175.950 175.510 0.105 0.000 1.113 879 N CA 0.079 53.221 53.050 0.153 0.000 0.858 879 N CB 0.134 38.655 38.487 0.056 0.000 0.970 879 N HN 0.338 nan 8.380 nan 0.000 0.471 880 S N -0.640 115.155 115.700 0.157 0.000 2.584 880 S HA 0.161 4.631 4.470 0.001 0.000 0.270 880 S C 1.522 176.230 174.600 0.180 0.000 1.346 880 S CA -0.469 57.817 58.200 0.143 0.000 1.018 880 S CB 1.217 64.513 63.200 0.160 0.000 0.899 880 S HN 0.069 nan 8.310 nan 0.000 0.542 881 S N 2.496 118.291 115.700 0.158 0.000 2.365 881 S HA -0.054 4.416 4.470 0.001 0.000 0.225 881 S C -0.882 173.949 174.600 0.384 0.000 1.039 881 S CA 1.689 60.032 58.200 0.238 0.000 1.033 881 S CB -1.589 61.687 63.200 0.126 0.000 0.887 881 S HN 0.735 nan 8.310 nan 0.000 0.447 882 P HA 0.093 nan 4.420 nan 0.000 0.222 882 P C 1.238 178.612 177.300 0.124 0.000 1.153 882 P CA 0.545 63.755 63.100 0.185 0.000 0.798 882 P CB 0.020 31.778 31.700 0.097 0.000 0.796 883 V N -1.842 118.186 119.914 0.190 0.000 2.575 883 V HA -0.132 3.988 4.120 0.001 0.000 0.242 883 V C 2.228 178.509 176.094 0.311 0.000 1.045 883 V CA 0.829 63.268 62.300 0.232 0.000 1.065 883 V CB -1.316 30.661 31.823 0.257 0.000 0.717 883 V HN -0.050 nan 8.190 nan 0.000 0.467 884 Y N 2.784 123.161 120.300 0.129 0.000 2.193 884 Y HA -0.307 4.244 4.550 0.001 0.000 0.285 884 Y C 2.633 178.549 175.900 0.027 0.000 1.166 884 Y CA 2.335 60.439 58.100 0.006 0.000 1.181 884 Y CB -0.134 38.318 38.460 -0.014 0.000 0.976 884 Y HN 0.316 nan 8.280 nan 0.000 0.520 885 R N 0.228 120.816 120.500 0.146 0.000 2.323 885 R HA 0.042 4.382 4.340 0.001 0.000 0.198 885 R C 0.192 176.507 176.300 0.025 0.000 0.988 885 R CA 0.537 56.673 56.100 0.060 0.000 1.041 885 R CB -0.789 29.584 30.300 0.121 0.000 0.926 885 R HN 0.320 nan 8.270 nan 0.000 0.476 886 L N 2.763 124.041 121.223 0.091 0.000 2.437 886 L HA 0.077 4.418 4.340 0.001 0.000 0.243 886 L C 0.221 177.180 176.870 0.148 0.000 1.346 886 L CA -0.382 54.521 54.840 0.105 0.000 1.233 886 L CB 0.203 42.315 42.059 0.089 0.000 1.436 886 L HN 0.072 nan 8.230 nan 0.000 0.416 887 D N -0.392 120.031 120.400 0.038 0.000 2.158 887 D HA -0.214 4.426 4.640 0.001 0.000 0.197 887 D C 1.915 178.187 176.300 -0.046 0.000 0.995 887 D CA 1.491 55.470 54.000 -0.035 0.000 0.846 887 D CB 0.089 40.797 40.800 -0.153 0.000 0.941 887 D HN 0.469 nan 8.370 nan 0.000 0.456 888 H N -0.001 119.075 119.070 0.010 0.000 2.457 888 H HA -0.004 4.553 4.556 0.001 0.000 0.294 888 H C 1.930 177.237 175.328 -0.036 0.000 1.064 888 H CA 1.313 57.356 56.048 -0.009 0.000 1.330 888 H CB 0.096 29.852 29.762 -0.011 0.000 1.395 888 H HN 0.147 nan 8.280 nan 0.000 0.541 889 T N 0.475 115.053 114.554 0.039 0.000 2.770 889 T HA -0.083 4.267 4.350 0.001 0.000 0.263 889 T C 1.821 176.381 174.700 -0.232 0.000 1.039 889 T CA 0.788 62.805 62.100 -0.137 0.000 1.142 889 T CB -0.419 68.283 68.868 -0.277 0.000 0.868 889 T HN 0.141 nan 8.240 nan 0.000 0.435 890 F N 1.652 121.565 119.950 -0.062 0.000 2.293 890 F HA 0.038 4.566 4.527 0.001 0.000 0.300 890 F C 2.557 178.313 175.800 -0.074 0.000 1.086 890 F CA 0.616 58.567 58.000 -0.082 0.000 1.375 890 F CB -0.230 38.693 39.000 -0.128 0.000 1.045 890 F HN 0.106 nan 8.300 nan 0.000 0.516 891 E N 0.260 120.502 120.200 0.070 0.000 2.208 891 E HA -0.161 4.190 4.350 0.001 0.000 0.193 891 E C 1.655 178.262 176.600 0.011 0.000 0.988 891 E CA 0.884 57.296 56.400 0.020 0.000 0.828 891 E CB 0.017 29.704 29.700 -0.022 0.000 0.763 891 E HN 0.384 nan 8.360 nan 0.000 0.478 892 Q N 0.447 120.245 119.800 -0.002 0.000 2.424 892 Q HA 0.119 4.460 4.340 0.001 0.000 0.204 892 Q C 1.281 177.260 176.000 -0.036 0.000 0.933 892 Q CA 0.031 55.825 55.803 -0.015 0.000 0.929 892 Q CB 0.203 28.932 28.738 -0.016 0.000 1.037 892 Q HN 0.449 nan 8.270 nan 0.000 0.511 893 I N -0.680 119.860 120.570 -0.051 0.000 2.779 893 I HA 0.283 4.454 4.170 0.001 0.000 0.285 893 I C -2.242 173.861 176.117 -0.023 0.000 1.134 893 I CA -2.239 59.029 61.300 -0.054 0.000 1.398 893 I CB 0.116 38.072 38.000 -0.074 0.000 1.404 893 I HN -0.250 nan 8.210 nan 0.000 0.587 894 P HA 0.020 nan 4.420 nan 0.000 0.263 894 P C 0.413 177.708 177.300 -0.008 0.000 1.175 894 P CA 0.288 63.378 63.100 -0.017 0.000 0.761 894 P CB 0.714 32.400 31.700 -0.023 0.000 0.794 895 S N 3.250 118.947 115.700 -0.006 0.000 2.374 895 S HA -0.261 4.210 4.470 0.001 0.000 0.227 895 S C 1.781 176.380 174.600 -0.001 0.000 1.037 895 S CA 1.748 59.947 58.200 -0.002 0.000 1.024 895 S CB -0.559 62.639 63.200 -0.004 0.000 0.861 895 S HN 0.612 nan 8.310 nan 0.000 0.456 896 R N 1.461 121.958 120.500 -0.005 0.000 2.103 896 R HA -0.142 4.199 4.340 0.001 0.000 0.242 896 R C 2.029 178.328 176.300 -0.001 0.000 1.142 896 R CA 1.733 57.830 56.100 -0.004 0.000 0.960 896 R CB -0.590 29.705 30.300 -0.008 0.000 0.858 896 R HN 0.456 nan 8.270 nan 0.000 0.439 897 Q N 0.691 120.490 119.800 -0.003 0.000 2.245 897 Q HA -0.008 4.333 4.340 0.001 0.000 0.201 897 Q C 1.875 177.889 176.000 0.023 0.000 0.955 897 Q CA 1.119 56.923 55.803 0.002 0.000 0.870 897 Q CB 0.106 28.838 28.738 -0.011 0.000 0.945 897 Q HN 0.461 nan 8.270 nan 0.000 0.461 898 K N 0.594 121.010 120.400 0.026 0.000 2.057 898 K HA -0.100 4.221 4.320 0.001 0.000 0.207 898 K C 2.005 178.616 176.600 0.018 0.000 1.049 898 K CA 0.796 57.105 56.287 0.038 0.000 0.931 898 K CB 0.090 32.607 32.500 0.027 0.000 0.714 898 K HN -0.017 nan 8.250 nan 0.000 0.440 899 K N 1.039 121.445 120.400 0.011 0.000 2.057 899 K HA -0.065 4.255 4.320 0.001 0.000 0.206 899 K C 2.107 178.717 176.600 0.017 0.000 1.050 899 K CA 1.157 57.449 56.287 0.008 0.000 0.935 899 K CB -0.326 32.178 32.500 0.005 0.000 0.715 899 K HN 0.206 nan 8.250 nan 0.000 0.439 900 I N 0.855 121.436 120.570 0.019 0.000 2.286 900 I HA -0.264 3.906 4.170 0.001 0.000 0.248 900 I C 2.289 178.430 176.117 0.040 0.000 1.115 900 I CA 0.622 61.937 61.300 0.025 0.000 1.392 900 I CB -0.195 37.814 38.000 0.015 0.000 1.065 900 I HN 0.020 nan 8.210 nan 0.000 0.418 901 L N 0.838 122.088 121.223 0.044 0.000 2.109 901 L HA -0.147 4.194 4.340 0.001 0.000 0.207 901 L C 2.297 179.206 176.870 0.065 0.000 1.086 901 L CA 1.799 56.677 54.840 0.063 0.000 0.760 901 L CB -0.630 41.478 42.059 0.082 0.000 0.910 901 L HN 0.181 nan 8.230 nan 0.000 0.437 902 E N -0.606 119.612 120.200 0.030 0.000 2.051 902 E HA -0.287 4.063 4.350 0.001 0.000 0.192 902 E C 2.017 178.654 176.600 0.062 0.000 0.991 902 E CA 1.344 57.753 56.400 0.014 0.000 0.799 902 E CB -0.074 29.613 29.700 -0.020 0.000 0.748 902 E HN 0.522 nan 8.360 nan 0.000 0.449 903 E N 0.822 121.052 120.200 0.050 0.000 2.077 903 E HA -0.182 4.169 4.350 0.001 0.000 0.193 903 E C 1.867 178.511 176.600 0.073 0.000 0.989 903 E CA 1.377 57.809 56.400 0.054 0.000 0.800 903 E CB -0.115 29.612 29.700 0.045 0.000 0.746 903 E HN 0.249 nan 8.360 nan 0.000 0.452 904 A N -0.623 122.246 122.820 0.081 0.000 1.930 904 A HA -0.173 4.147 4.320 0.001 0.000 0.217 904 A C 2.028 179.649 177.584 0.063 0.000 1.175 904 A CA 1.725 53.812 52.037 0.082 0.000 0.627 904 A CB -0.902 18.148 19.000 0.083 0.000 0.815 904 A HN 0.530 nan 8.150 nan 0.000 0.443 905 H N 0.277 119.337 119.070 -0.016 0.000 2.422 905 H HA -0.102 4.455 4.556 0.001 0.000 0.298 905 H C 1.794 177.075 175.328 -0.078 0.000 1.098 905 H CA 1.880 57.898 56.048 -0.051 0.000 1.315 905 H CB -0.028 29.707 29.762 -0.045 0.000 1.382 905 H HN 0.617 nan 8.280 nan 0.000 0.523 906 E N 0.184 120.428 120.200 0.073 0.000 2.265 906 E HA -0.148 4.203 4.350 0.001 0.000 0.196 906 E C 2.123 178.685 176.600 -0.063 0.000 0.996 906 E CA 0.773 57.179 56.400 0.011 0.000 0.832 906 E CB 0.013 29.734 29.700 0.035 0.000 0.756 906 E HN 0.555 nan 8.360 nan 0.000 0.491 907 L N 0.970 122.160 121.223 -0.055 0.000 2.042 907 L HA -0.204 4.137 4.340 0.001 0.000 0.210 907 L C 2.648 179.429 176.870 -0.147 0.000 1.076 907 L CA 1.619 56.448 54.840 -0.019 0.000 0.749 907 L CB -0.469 41.620 42.059 0.051 0.000 0.893 907 L HN 0.195 nan 8.230 nan 0.000 0.432 908 S N -1.874 113.583 115.700 -0.404 0.000 2.470 908 S HA -0.012 4.459 4.470 0.001 0.000 0.225 908 S C 0.730 174.832 174.600 -0.830 0.000 1.006 908 S CA -0.196 57.432 58.200 -0.952 0.000 0.934 908 S CB -0.374 62.277 63.200 -0.914 0.000 0.778 908 S HN 0.349 nan 8.310 nan 0.000 0.517 909 E N 1.872 121.789 120.200 -0.472 0.000 2.459 909 E HA 0.036 4.387 4.350 0.001 0.000 0.264 909 E C -0.297 176.129 176.600 -0.290 0.000 1.055 909 E CA 0.395 56.599 56.400 -0.326 0.000 0.957 909 E CB 0.058 29.662 29.700 -0.160 0.000 0.952 909 E HN 0.298 nan 8.360 nan 0.000 0.448 910 D N 2.442 122.659 120.400 -0.306 0.000 2.803 910 D HA -0.258 4.383 4.640 0.001 0.000 0.233 910 D C -0.864 175.281 176.300 -0.258 0.000 1.182 910 D CA 0.936 54.732 54.000 -0.340 0.000 0.726 910 D CB -1.180 39.526 40.800 -0.157 0.000 0.987 910 D HN 0.673 nan 8.370 nan 0.000 0.412 911 H N -0.018 119.013 119.070 -0.065 0.000 2.770 911 H HA -0.269 4.288 4.556 0.001 0.000 0.309 911 H C 0.584 176.020 175.328 0.179 0.000 1.206 911 H CA 1.254 57.341 56.048 0.066 0.000 1.147 911 H CB -2.301 27.509 29.762 0.079 0.000 1.422 911 H HN 0.621 nan 8.280 nan 0.000 0.420 912 Y N -1.986 118.340 120.300 0.044 0.000 3.825 912 Y HA -0.348 4.203 4.550 0.001 0.000 0.221 912 Y C 1.963 177.911 175.900 0.080 0.000 1.195 912 Y CA 1.528 59.659 58.100 0.052 0.000 1.699 912 Y CB -1.445 37.070 38.460 0.091 0.000 1.531 912 Y HN 0.470 nan 8.280 nan 0.000 0.640 913 K N 0.932 121.402 120.400 0.116 0.000 2.009 913 K HA -0.275 4.046 4.320 0.001 0.000 0.210 913 K C 2.206 178.838 176.600 0.053 0.000 1.049 913 K CA 1.992 58.328 56.287 0.082 0.000 0.929 913 K CB -0.109 32.417 32.500 0.042 0.000 0.714 913 K HN 0.507 nan 8.250 nan 0.000 0.440 914 K N -0.448 119.975 120.400 0.038 0.000 2.057 914 K HA -0.213 4.108 4.320 0.001 0.000 0.206 914 K C 2.217 178.828 176.600 0.019 0.000 1.050 914 K CA 1.472 57.773 56.287 0.022 0.000 0.935 914 K CB -0.289 32.224 32.500 0.020 0.000 0.715 914 K HN 0.208 nan 8.250 nan 0.000 0.439 915 Y N 1.679 121.956 120.300 -0.038 0.000 2.089 915 Y HA -0.215 4.336 4.550 0.001 0.000 0.282 915 Y C 1.772 177.589 175.900 -0.137 0.000 1.139 915 Y CA 1.685 59.723 58.100 -0.102 0.000 1.123 915 Y CB -0.439 38.011 38.460 -0.016 0.000 0.980 915 Y HN -0.012 nan 8.280 nan 0.000 0.493 916 L N -0.019 121.103 121.223 -0.169 0.000 2.079 916 L HA -0.269 4.072 4.340 0.001 0.000 0.210 916 L C 2.768 179.494 176.870 -0.240 0.000 1.081 916 L CA 1.271 55.963 54.840 -0.246 0.000 0.752 916 L CB -1.047 41.005 42.059 -0.011 0.000 0.896 916 L HN 0.398 nan 8.230 nan 0.000 0.433 917 A N -0.133 122.596 122.820 -0.152 0.000 1.898 917 A HA -0.224 4.097 4.320 0.001 0.000 0.216 917 A C 2.398 179.889 177.584 -0.154 0.000 1.181 917 A CA 1.722 53.693 52.037 -0.110 0.000 0.620 917 A CB -0.373 18.594 19.000 -0.055 0.000 0.819 917 A HN 0.284 nan 8.150 nan 0.000 0.442 918 K N -0.890 119.378 120.400 -0.221 0.000 2.097 918 K HA -0.115 4.206 4.320 0.001 0.000 0.206 918 K C 1.860 178.278 176.600 -0.304 0.000 1.049 918 K CA 1.348 57.502 56.287 -0.221 0.000 0.933 918 K CB -0.253 32.110 32.500 -0.229 0.000 0.717 918 K HN 0.348 nan 8.250 nan 0.000 0.442 919 L N 1.577 122.478 121.223 -0.537 0.000 2.083 919 L HA -0.145 4.196 4.340 0.001 0.000 0.209 919 L C 1.977 178.772 176.870 -0.125 0.000 1.083 919 L CA 1.530 56.102 54.840 -0.447 0.000 0.752 919 L CB -0.254 41.422 42.059 -0.639 0.000 0.899 919 L HN 0.090 nan 8.230 nan 0.000 0.433 920 R N -0.668 119.765 120.500 -0.113 0.000 2.139 920 R HA -0.112 4.228 4.340 0.001 0.000 0.243 920 R C 1.789 178.098 176.300 0.015 0.000 1.145 920 R CA 1.515 57.600 56.100 -0.026 0.000 0.976 920 R CB -0.660 29.619 30.300 -0.036 0.000 0.866 920 R HN 0.624 nan 8.270 nan 0.000 0.449 921 S N -0.293 115.410 115.700 0.005 0.000 2.572 921 S HA 0.218 4.688 4.470 0.001 0.000 0.228 921 S C 0.531 175.169 174.600 0.063 0.000 0.963 921 S CA -0.478 57.742 58.200 0.032 0.000 0.939 921 S CB 0.252 63.462 63.200 0.018 0.000 0.804 921 S HN -0.035 nan 8.310 nan 0.000 0.480 922 I N 3.215 123.840 120.570 0.091 0.000 2.396 922 I HA 0.431 4.602 4.170 0.001 0.000 0.292 922 I C -0.179 176.061 176.117 0.206 0.000 0.999 922 I CA -0.441 60.928 61.300 0.115 0.000 1.310 922 I CB 0.786 38.831 38.000 0.075 0.000 1.404 922 I HN 0.219 nan 8.210 nan 0.000 0.496 923 N N 7.024 125.815 118.700 0.152 0.000 2.430 923 N HA 0.508 5.249 4.740 0.001 0.000 0.298 923 N C -2.386 173.208 175.510 0.139 0.000 1.130 923 N CA -1.137 52.029 53.050 0.194 0.000 0.894 923 N CB 1.745 40.296 38.487 0.107 0.000 1.209 923 N HN 0.331 nan 8.380 nan 0.000 0.503 924 P HA 0.219 nan 4.420 nan 0.000 0.273 924 P C -2.542 174.722 177.300 -0.060 0.000 1.250 924 P CA -0.780 62.371 63.100 0.084 0.000 0.793 924 P CB -0.436 31.394 31.700 0.217 0.000 1.011 925 P HA 0.131 nan 4.420 nan 0.000 0.271 925 P C -0.631 176.413 177.300 -0.427 0.000 1.216 925 P CA 0.075 62.865 63.100 -0.515 0.000 0.776 925 P CB 0.484 31.446 31.700 -1.230 0.000 0.881 926 C N 2.615 121.775 119.300 -0.234 0.000 3.171 926 C HA 0.450 4.911 4.460 0.001 0.000 0.336 926 C C -1.278 173.703 174.990 -0.014 0.000 1.198 926 C CA -0.359 58.581 59.018 -0.130 0.000 1.319 926 C CB 1.227 28.654 27.740 -0.521 0.000 1.682 926 C HN 0.372 nan 8.230 nan 0.000 0.497 927 V N 6.826 126.752 119.914 0.019 0.000 2.305 927 V HA 0.430 4.551 4.120 0.001 0.000 0.275 927 V C -1.895 174.185 176.094 -0.024 0.000 1.020 927 V CA -0.956 61.285 62.300 -0.099 0.000 0.811 927 V CB 1.239 33.045 31.823 -0.029 0.000 1.031 927 V HN 0.840 nan 8.190 nan 0.000 0.439 928 P HA 0.085 nan 4.420 nan 0.000 0.272 928 P C -0.462 176.979 177.300 0.236 0.000 1.240 928 P CA -0.335 62.891 63.100 0.211 0.000 0.791 928 P CB 0.893 32.739 31.700 0.243 0.000 0.978 929 F N 1.711 121.679 119.950 0.029 0.000 2.504 929 F HA 0.159 4.687 4.527 0.001 0.000 0.369 929 F C 0.698 176.387 175.800 -0.185 0.000 1.082 929 F CA -0.573 57.307 58.000 -0.200 0.000 1.216 929 F CB -0.045 38.541 39.000 -0.690 0.000 1.108 929 F HN 0.194 nan 8.300 nan 0.000 0.554 930 F N 3.771 123.330 119.950 -0.651 0.000 2.530 930 F HA 0.166 4.694 4.527 0.001 0.000 0.292 930 F C 2.183 177.475 175.800 -0.847 0.000 1.109 930 F CA 1.277 58.997 58.000 -0.467 0.000 1.450 930 F CB -0.301 38.594 39.000 -0.175 0.000 1.114 930 F HN 0.648 nan 8.300 nan 0.000 0.560 931 G N 1.141 109.057 108.800 -1.472 0.000 2.547 931 G HA2 -0.321 3.639 3.960 0.001 0.000 0.221 931 G HA3 -0.321 3.639 3.960 0.001 0.000 0.221 931 G C 1.764 176.246 174.900 -0.698 0.000 1.140 931 G CA 1.092 45.549 45.100 -1.071 0.000 0.760 931 G HN 0.293 nan 8.290 nan 0.000 0.583 932 I N 0.115 120.142 120.570 -0.904 0.000 2.208 932 I HA -0.131 4.039 4.170 0.001 0.000 0.245 932 I C 2.576 178.445 176.117 -0.412 0.000 1.097 932 I CA 1.073 62.028 61.300 -0.574 0.000 1.363 932 I CB -0.836 36.789 38.000 -0.624 0.000 1.051 932 I HN 0.235 nan 8.210 nan 0.000 0.413 933 Y N 0.637 120.709 120.300 -0.380 0.000 2.181 933 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 933 Y C 2.557 178.337 175.900 -0.200 0.000 1.146 933 Y CA 1.028 58.930 58.100 -0.330 0.000 1.164 933 Y CB -1.063 37.038 38.460 -0.599 0.000 0.982 933 Y HN 0.109 nan 8.280 nan 0.000 0.515 934 L N -1.189 119.998 121.223 -0.060 0.000 2.046 934 L HA -0.217 4.123 4.340 0.001 0.000 0.208 934 L C 2.342 179.318 176.870 0.177 0.000 1.077 934 L CA 1.753 56.600 54.840 0.012 0.000 0.747 934 L CB -1.067 40.960 42.059 -0.054 0.000 0.896 934 L HN 0.178 nan 8.230 nan 0.000 0.432 935 T N -0.218 114.378 114.554 0.070 0.000 2.652 935 T HA -0.155 4.195 4.350 0.001 0.000 0.267 935 T C 1.690 176.441 174.700 0.085 0.000 1.039 935 T CA 1.765 63.917 62.100 0.088 0.000 1.153 935 T CB -0.270 68.627 68.868 0.049 0.000 0.863 935 T HN 0.291 nan 8.240 nan 0.000 0.428 936 N N 0.946 119.677 118.700 0.052 0.000 2.120 936 N HA 0.041 4.781 4.740 0.001 0.000 0.188 936 N C 1.802 177.360 175.510 0.080 0.000 1.024 936 N CA 0.865 53.947 53.050 0.052 0.000 0.852 936 N CB -0.419 38.092 38.487 0.039 0.000 1.003 936 N HN 0.373 nan 8.380 nan 0.000 0.424 937 I N 0.380 121.026 120.570 0.126 0.000 2.252 937 I HA -0.203 3.967 4.170 0.001 0.000 0.245 937 I C 1.914 178.122 176.117 0.152 0.000 1.102 937 I CA 0.732 62.124 61.300 0.154 0.000 1.385 937 I CB -0.195 37.945 38.000 0.233 0.000 1.064 937 I HN 0.110 nan 8.210 nan 0.000 0.414 938 L N 0.564 121.906 121.223 0.200 0.000 2.042 938 L HA -0.268 4.072 4.340 0.001 0.000 0.210 938 L C 2.572 179.467 176.870 0.043 0.000 1.076 938 L CA 1.701 56.598 54.840 0.096 0.000 0.749 938 L CB -0.532 41.593 42.059 0.111 0.000 0.893 938 L HN 0.220 nan 8.230 nan 0.000 0.432 939 K N -0.870 119.561 120.400 0.052 0.000 2.057 939 K HA -0.107 4.214 4.320 0.001 0.000 0.206 939 K C 2.050 178.659 176.600 0.016 0.000 1.050 939 K CA 1.745 58.048 56.287 0.026 0.000 0.935 939 K CB -0.257 32.258 32.500 0.025 0.000 0.715 939 K HN 0.251 nan 8.250 nan 0.000 0.439 940 T N 1.410 115.978 114.554 0.024 0.000 2.821 940 T HA -0.092 4.258 4.350 0.001 0.000 0.267 940 T C 1.599 176.300 174.700 0.002 0.000 1.046 940 T CA 1.044 63.152 62.100 0.012 0.000 1.139 940 T CB -0.047 68.831 68.868 0.016 0.000 0.871 940 T HN 0.174 nan 8.240 nan 0.000 0.454 941 E N 1.095 121.299 120.200 0.007 0.000 2.047 941 E HA -0.115 4.236 4.350 0.001 0.000 0.191 941 E C 2.207 178.794 176.600 -0.023 0.000 0.987 941 E CA 0.975 57.368 56.400 -0.012 0.000 0.799 941 E CB -0.225 29.463 29.700 -0.020 0.000 0.752 941 E HN 0.638 nan 8.360 nan 0.000 0.449 942 E N -0.021 120.166 120.200 -0.022 0.000 2.152 942 E HA -0.071 4.279 4.350 0.001 0.000 0.192 942 E C 1.771 178.361 176.600 -0.017 0.000 0.983 942 E CA 0.881 57.266 56.400 -0.025 0.000 0.818 942 E CB -0.110 29.574 29.700 -0.026 0.000 0.758 942 E HN 0.188 nan 8.360 nan 0.000 0.467 943 G N 0.044 108.837 108.800 -0.011 0.000 2.920 943 G HA2 -0.031 3.929 3.960 0.001 0.000 0.208 943 G HA3 -0.031 3.929 3.960 0.001 0.000 0.208 943 G C -0.244 174.649 174.900 -0.011 0.000 1.159 943 G CA -0.111 44.984 45.100 -0.010 0.000 0.784 943 G HN 0.121 nan 8.290 nan 0.000 0.535 944 N N -0.357 118.335 118.700 -0.014 0.000 2.229 944 N HA 0.479 5.219 4.740 0.001 0.000 0.298 944 N C -3.084 172.416 175.510 -0.016 0.000 1.114 944 N CA -1.340 51.701 53.050 -0.015 0.000 0.776 944 N CB 2.528 41.005 38.487 -0.017 0.000 1.501 944 N HN -0.217 nan 8.380 nan 0.000 0.474 945 P HA 0.135 nan 4.420 nan 0.000 0.276 945 P C 0.272 177.562 177.300 -0.015 0.000 1.230 945 P CA -0.197 62.894 63.100 -0.014 0.000 0.776 945 P CB 0.915 32.608 31.700 -0.012 0.000 0.888 946 E N 1.134 121.326 120.200 -0.013 0.000 2.077 946 E HA -0.062 4.288 4.350 0.001 0.000 0.193 946 E C 0.976 177.569 176.600 -0.012 0.000 0.989 946 E CA 1.337 57.733 56.400 -0.007 0.000 0.800 946 E CB -0.085 29.614 29.700 -0.001 0.000 0.746 946 E HN 0.398 nan 8.360 nan 0.000 0.452 947 V N -2.009 117.897 119.914 -0.013 0.000 3.164 947 V HA 0.631 4.752 4.120 0.001 0.000 0.313 947 V C -0.812 175.272 176.094 -0.016 0.000 1.188 947 V CA -1.277 61.012 62.300 -0.018 0.000 1.058 947 V CB 1.980 33.794 31.823 -0.015 0.000 1.110 947 V HN -0.020 nan 8.190 nan 0.000 0.453 948 L N 1.775 122.988 121.223 -0.017 0.000 2.376 948 L HA 0.625 4.966 4.340 0.001 0.000 0.275 948 L C -0.269 176.597 176.870 -0.006 0.000 0.987 948 L CA -0.492 54.341 54.840 -0.012 0.000 0.828 948 L CB 1.740 43.791 42.059 -0.014 0.000 1.249 948 L HN 0.750 nan 8.230 nan 0.000 0.409 949 K N 5.140 125.539 120.400 -0.002 0.000 2.322 949 K HA 0.431 4.752 4.320 0.001 0.000 0.283 949 K C -0.502 176.111 176.600 0.021 0.000 1.042 949 K CA -0.422 55.869 56.287 0.006 0.000 0.958 949 K CB 0.912 33.410 32.500 -0.003 0.000 0.984 949 K HN 0.414 nan 8.250 nan 0.000 0.473 950 R N 1.942 122.476 120.500 0.058 0.000 2.569 950 R HA 0.110 4.450 4.340 0.001 0.000 0.293 950 R C -0.877 175.593 176.300 0.282 0.000 1.186 950 R CA -0.582 55.614 56.100 0.160 0.000 0.956 950 R CB 0.177 30.575 30.300 0.163 0.000 1.196 950 R HN 0.769 nan 8.270 nan 0.000 0.444 951 H N 0.656 119.717 119.070 -0.015 0.000 2.861 951 H HA -0.227 4.330 4.556 0.001 0.000 0.289 951 H C 1.112 176.432 175.328 -0.014 0.000 1.176 951 H CA 1.682 57.722 56.048 -0.013 0.000 1.146 951 H CB -1.279 28.475 29.762 -0.013 0.000 1.330 951 H HN 1.093 nan 8.280 nan 0.000 0.379 952 G N -1.133 107.708 108.800 0.068 0.000 2.199 952 G HA2 -0.347 3.614 3.960 0.001 0.000 0.254 952 G HA3 -0.347 3.614 3.960 0.001 0.000 0.254 952 G C 0.283 175.203 174.900 0.033 0.000 0.982 952 G CA 0.325 45.448 45.100 0.038 0.000 0.632 952 G HN 0.558 nan 8.290 nan 0.000 0.529 953 K N 1.074 121.502 120.400 0.046 0.000 2.183 953 K HA 0.430 4.750 4.320 0.001 0.000 0.274 953 K C -0.094 176.512 176.600 0.009 0.000 1.009 953 K CA -0.485 55.814 56.287 0.019 0.000 0.888 953 K CB 1.373 33.877 32.500 0.007 0.000 1.078 953 K HN 0.303 nan 8.250 nan 0.000 0.459 954 E N 3.503 123.701 120.200 -0.002 0.000 2.217 954 E HA 0.112 4.462 4.350 0.001 0.000 0.279 954 E C -0.571 176.015 176.600 -0.022 0.000 1.068 954 E CA -0.091 56.303 56.400 -0.009 0.000 0.882 954 E CB 0.578 30.274 29.700 -0.007 0.000 1.039 954 E HN 0.237 nan 8.360 nan 0.000 0.418 955 L N 4.356 125.562 121.223 -0.029 0.000 2.325 955 L HA 0.455 4.796 4.340 0.001 0.000 0.278 955 L C 0.255 177.088 176.870 -0.061 0.000 1.023 955 L CA -1.008 53.801 54.840 -0.051 0.000 0.811 955 L CB 1.405 43.431 42.059 -0.056 0.000 1.249 955 L HN 0.420 nan 8.230 nan 0.000 0.431 956 I N 2.660 123.171 120.570 -0.099 0.000 2.598 956 I HA -0.068 4.103 4.170 0.001 0.000 0.284 956 I C 0.637 176.703 176.117 -0.085 0.000 1.140 956 I CA 0.073 61.288 61.300 -0.140 0.000 1.420 956 I CB 0.250 38.042 38.000 -0.347 0.000 1.387 956 I HN 0.553 nan 8.210 nan 0.000 0.553 957 N N 6.493 125.161 118.700 -0.054 0.000 2.466 957 N HA -0.042 4.699 4.740 0.001 0.000 0.263 957 N C 0.373 175.885 175.510 0.003 0.000 1.178 957 N CA 0.302 53.342 53.050 -0.017 0.000 0.983 957 N CB 0.071 38.545 38.487 -0.022 0.000 1.331 957 N HN 0.465 nan 8.380 nan 0.000 0.500 958 F N 2.332 122.230 119.950 -0.087 0.000 2.456 958 F HA 0.060 4.587 4.527 0.001 0.000 0.298 958 F C 2.119 177.936 175.800 0.028 0.000 1.104 958 F CA 0.568 58.550 58.000 -0.029 0.000 1.435 958 F CB 0.205 39.220 39.000 0.025 0.000 1.078 958 F HN 0.409 nan 8.300 nan 0.000 0.546 959 S N -0.025 115.708 115.700 0.056 0.000 2.423 959 S HA -0.190 4.281 4.470 0.001 0.000 0.231 959 S C 2.085 176.643 174.600 -0.070 0.000 1.014 959 S CA 1.022 59.230 58.200 0.012 0.000 0.965 959 S CB -0.248 62.976 63.200 0.040 0.000 0.785 959 S HN 0.388 nan 8.310 nan 0.000 0.495 960 K N 0.950 121.299 120.400 -0.085 0.000 2.001 960 K HA -0.087 4.233 4.320 0.001 0.000 0.208 960 K C 2.112 178.626 176.600 -0.143 0.000 1.048 960 K CA 0.917 57.153 56.287 -0.085 0.000 0.932 960 K CB -0.032 32.431 32.500 -0.062 0.000 0.715 960 K HN 0.056 nan 8.250 nan 0.000 0.437 961 R N 0.745 121.091 120.500 -0.256 0.000 2.105 961 R HA -0.146 4.195 4.340 0.001 0.000 0.239 961 R C 2.310 178.407 176.300 -0.339 0.000 1.135 961 R CA 1.442 57.338 56.100 -0.339 0.000 0.967 961 R CB -0.859 29.102 30.300 -0.565 0.000 0.861 961 R HN 0.349 nan 8.270 nan 0.000 0.442 962 R N 1.315 121.593 120.500 -0.369 0.000 2.115 962 R HA -0.056 4.284 4.340 0.001 0.000 0.230 962 R C 1.875 178.127 176.300 -0.080 0.000 1.111 962 R CA 1.381 57.377 56.100 -0.174 0.000 0.976 962 R CB 0.069 30.341 30.300 -0.046 0.000 0.870 962 R HN 0.152 nan 8.270 nan 0.000 0.445 963 K N -0.397 119.959 120.400 -0.074 0.000 2.057 963 K HA -0.056 4.264 4.320 0.001 0.000 0.206 963 K C 1.938 178.518 176.600 -0.034 0.000 1.050 963 K CA 1.380 57.645 56.287 -0.036 0.000 0.935 963 K CB 0.068 32.552 32.500 -0.028 0.000 0.715 963 K HN 0.026 nan 8.250 nan 0.000 0.439 964 V N 1.432 121.316 119.914 -0.051 0.000 2.427 964 V HA -0.219 3.902 4.120 0.001 0.000 0.248 964 V C 2.311 178.381 176.094 -0.039 0.000 1.051 964 V CA 1.967 64.247 62.300 -0.033 0.000 1.048 964 V CB -0.590 31.210 31.823 -0.038 0.000 0.666 964 V HN 0.335 nan 8.190 nan 0.000 0.456 965 A N -0.715 122.070 122.820 -0.058 0.000 1.972 965 A HA -0.185 4.135 4.320 0.001 0.000 0.219 965 A C 2.210 179.775 177.584 -0.031 0.000 1.169 965 A CA 1.443 53.454 52.037 -0.044 0.000 0.635 965 A CB -0.355 18.619 19.000 -0.044 0.000 0.810 965 A HN 0.492 nan 8.150 nan 0.000 0.446 966 E N 0.059 120.246 120.200 -0.023 0.000 2.077 966 E HA -0.145 4.206 4.350 0.001 0.000 0.193 966 E C 1.967 178.557 176.600 -0.017 0.000 0.989 966 E CA 1.125 57.518 56.400 -0.012 0.000 0.800 966 E CB -0.311 29.388 29.700 -0.001 0.000 0.746 966 E HN 0.753 nan 8.360 nan 0.000 0.452 967 I N 0.987 121.547 120.570 -0.016 0.000 2.163 967 I HA -0.237 3.934 4.170 0.001 0.000 0.240 967 I C 2.632 178.691 176.117 -0.097 0.000 1.081 967 I CA 1.711 63.005 61.300 -0.009 0.000 1.353 967 I CB -0.694 37.318 38.000 0.021 0.000 1.054 967 I HN 0.139 nan 8.210 nan 0.000 0.407 968 T N -1.075 113.414 114.554 -0.108 0.000 2.833 968 T HA -0.078 4.272 4.350 0.001 0.000 0.269 968 T C 1.992 176.588 174.700 -0.174 0.000 1.054 968 T CA 1.042 63.038 62.100 -0.174 0.000 1.135 968 T CB -1.126 67.688 68.868 -0.090 0.000 0.869 968 T HN 0.444 nan 8.240 nan 0.000 0.466 969 G N 1.457 110.194 108.800 -0.106 0.000 2.479 969 G HA2 -0.146 3.815 3.960 0.001 0.000 0.220 969 G HA3 -0.146 3.815 3.960 0.001 0.000 0.220 969 G C 1.431 176.265 174.900 -0.109 0.000 1.115 969 G CA 0.641 45.690 45.100 -0.085 0.000 0.757 969 G HN 0.682 nan 8.290 nan 0.000 0.560 970 E N -0.010 120.104 120.200 -0.144 0.000 2.158 970 E HA 0.034 4.385 4.350 0.001 0.000 0.191 970 E C 2.369 178.859 176.600 -0.184 0.000 0.982 970 E CA 0.165 56.492 56.400 -0.123 0.000 0.823 970 E CB -0.069 29.617 29.700 -0.023 0.000 0.766 970 E HN 0.487 nan 8.360 nan 0.000 0.468 971 I N 1.622 121.959 120.570 -0.389 0.000 2.264 971 I HA -0.311 3.859 4.170 0.001 0.000 0.248 971 I C 2.200 178.315 176.117 -0.004 0.000 1.111 971 I CA 1.331 62.441 61.300 -0.317 0.000 1.382 971 I CB -0.356 37.373 38.000 -0.451 0.000 1.060 971 I HN 0.105 nan 8.210 nan 0.000 0.418 972 Q N 0.291 120.047 119.800 -0.074 0.000 2.437 972 Q HA -0.231 4.110 4.340 0.001 0.000 0.210 972 Q C 2.055 178.036 176.000 -0.032 0.000 0.972 972 Q CA 0.678 56.451 55.803 -0.049 0.000 0.903 972 Q CB -0.185 28.519 28.738 -0.056 0.000 0.967 972 Q HN 0.562 nan 8.270 nan 0.000 0.486 973 Q N 0.162 119.900 119.800 -0.102 0.000 2.062 973 Q HA -0.213 4.127 4.340 0.001 0.000 0.209 973 Q C 0.379 176.200 176.000 -0.299 0.000 0.996 973 Q CA 1.620 57.239 55.803 -0.306 0.000 0.859 973 Q CB 0.063 28.435 28.738 -0.611 0.000 0.920 973 Q HN 0.496 nan 8.270 nan 0.000 0.415 974 Y N -0.513 119.945 120.300 0.263 0.000 2.625 974 Y HA 0.196 4.747 4.550 0.001 0.000 0.285 974 Y C 0.935 177.077 175.900 0.403 0.000 1.168 974 Y CA -0.102 58.172 58.100 0.290 0.000 1.250 974 Y CB 0.389 39.003 38.460 0.257 0.000 1.130 974 Y HN 0.144 nan 8.280 nan 0.000 0.526 975 Q N -0.211 119.779 119.800 0.316 0.000 2.403 975 Q HA 0.055 4.396 4.340 0.001 0.000 0.203 975 Q C 0.839 176.901 176.000 0.103 0.000 0.932 975 Q CA 0.292 56.172 55.803 0.130 0.000 0.945 975 Q CB 0.253 28.920 28.738 -0.118 0.000 1.045 975 Q HN 0.449 nan 8.270 nan 0.000 0.511 976 N N 0.333 119.101 118.700 0.114 0.000 2.205 976 N HA 0.001 4.742 4.740 0.001 0.000 0.201 976 N C -0.376 175.180 175.510 0.076 0.000 1.128 976 N CA 0.223 53.318 53.050 0.075 0.000 0.867 976 N CB 0.832 39.349 38.487 0.051 0.000 0.996 976 N HN 0.077 nan 8.380 nan 0.000 0.503 977 Q N 2.063 121.925 119.800 0.103 0.000 2.339 977 Q HA 0.359 4.700 4.340 0.001 0.000 0.268 977 Q C -2.679 173.345 176.000 0.039 0.000 1.027 977 Q CA -1.991 53.848 55.803 0.060 0.000 0.759 977 Q CB 1.948 30.716 28.738 0.050 0.000 1.244 977 Q HN 0.007 nan 8.270 nan 0.000 0.464 978 P HA 0.126 nan 4.420 nan 0.000 0.276 978 P C -0.961 176.372 177.300 0.056 0.000 1.244 978 P CA -0.275 62.877 63.100 0.088 0.000 0.801 978 P CB 0.721 32.469 31.700 0.080 0.000 1.006 979 Y N -0.333 120.037 120.300 0.115 0.000 2.309 979 Y HA 0.109 4.660 4.550 0.001 0.000 0.327 979 Y C 1.331 177.338 175.900 0.178 0.000 1.172 979 Y CA -0.043 58.127 58.100 0.117 0.000 1.280 979 Y CB 0.641 39.157 38.460 0.094 0.000 1.234 979 Y HN 0.386 nan 8.280 nan 0.000 0.512 980 C N 7.248 126.716 119.300 0.279 0.000 3.057 980 C HA 0.487 4.948 4.460 0.001 0.000 0.563 980 C C -0.633 174.440 174.990 0.139 0.000 1.129 980 C CA -0.584 58.589 59.018 0.258 0.000 1.284 980 C CB -2.920 24.903 27.740 0.138 0.000 1.532 980 C HN 0.576 nan 8.230 nan 0.000 0.631 981 L N 2.909 124.266 121.223 0.224 0.000 2.408 981 L HA 0.534 4.875 4.340 0.001 0.000 0.268 981 L C 0.041 176.980 176.870 0.116 0.000 0.986 981 L CA -0.667 54.218 54.840 0.075 0.000 0.820 981 L CB 1.578 43.690 42.059 0.089 0.000 1.303 981 L HN 0.282 nan 8.230 nan 0.000 0.411 982 R N 1.539 122.010 120.500 -0.048 0.000 2.340 982 R HA 0.451 4.791 4.340 0.001 0.000 0.300 982 R C -0.775 175.589 176.300 0.107 0.000 1.069 982 R CA -0.498 55.637 56.100 0.057 0.000 0.984 982 R CB 1.179 31.433 30.300 -0.078 0.000 1.003 982 R HN 0.408 nan 8.270 nan 0.000 0.459 983 V N 3.826 123.846 119.914 0.177 0.000 2.715 983 V HA 0.048 4.169 4.120 0.001 0.000 0.299 983 V C 0.407 176.569 176.094 0.113 0.000 1.054 983 V CA 0.220 62.596 62.300 0.127 0.000 1.077 983 V CB 1.368 33.270 31.823 0.132 0.000 0.972 983 V HN 0.716 nan 8.190 nan 0.000 0.484 984 E N 2.656 122.917 120.200 0.102 0.000 2.183 984 E HA 0.203 4.554 4.350 0.001 0.000 0.250 984 E C 1.135 177.835 176.600 0.167 0.000 0.901 984 E CA 0.133 56.613 56.400 0.133 0.000 0.741 984 E CB 1.471 31.212 29.700 0.068 0.000 1.182 984 E HN 0.844 nan 8.360 nan 0.000 0.425 985 S N 3.311 119.108 115.700 0.161 0.000 2.380 985 S HA -0.236 4.235 4.470 0.001 0.000 0.229 985 S C 1.083 175.789 174.600 0.177 0.000 1.043 985 S CA 1.602 59.889 58.200 0.146 0.000 1.038 985 S CB 0.015 63.283 63.200 0.114 0.000 0.872 985 S HN 0.390 nan 8.310 nan 0.000 0.456 986 D N 1.554 122.095 120.400 0.234 0.000 2.123 986 D HA 0.106 4.747 4.640 0.001 0.000 0.200 986 D C 2.029 178.588 176.300 0.432 0.000 0.976 986 D CA 1.143 55.313 54.000 0.283 0.000 0.831 986 D CB -0.364 40.630 40.800 0.324 0.000 0.974 986 D HN 0.479 nan 8.370 nan 0.000 0.469 987 I N 0.878 121.713 120.570 0.443 0.000 2.252 987 I HA -0.220 3.951 4.170 0.001 0.000 0.245 987 I C 2.461 178.808 176.117 0.384 0.000 1.102 987 I CA 0.851 62.371 61.300 0.368 0.000 1.385 987 I CB -0.160 37.914 38.000 0.123 0.000 1.064 987 I HN -0.050 nan 8.210 nan 0.000 0.414 988 K N 1.375 121.950 120.400 0.291 0.000 2.063 988 K HA -0.211 4.109 4.320 0.001 0.000 0.208 988 K C 2.303 179.032 176.600 0.216 0.000 1.048 988 K CA 1.565 58.001 56.287 0.249 0.000 0.928 988 K CB -0.003 32.592 32.500 0.159 0.000 0.713 988 K HN 0.175 nan 8.250 nan 0.000 0.442 989 R N -0.485 120.124 120.500 0.182 0.000 2.075 989 R HA -0.118 4.223 4.340 0.001 0.000 0.232 989 R C 2.232 178.582 176.300 0.083 0.000 1.126 989 R CA 1.611 57.778 56.100 0.112 0.000 0.963 989 R CB -0.494 29.860 30.300 0.090 0.000 0.858 989 R HN 0.228 nan 8.270 nan 0.000 0.435 990 F N 0.659 120.596 119.950 -0.020 0.000 2.065 990 F HA -0.258 4.270 4.527 0.001 0.000 0.298 990 F C 1.598 177.210 175.800 -0.312 0.000 1.112 990 F CA 1.594 59.490 58.000 -0.173 0.000 1.212 990 F CB -0.257 38.637 39.000 -0.177 0.000 0.975 990 F HN -0.109 nan 8.300 nan 0.000 0.476 991 F N 0.766 120.687 119.950 -0.047 0.000 2.259 991 F HA -0.034 4.494 4.527 0.001 0.000 0.298 991 F C 2.354 178.052 175.800 -0.170 0.000 1.088 991 F CA 1.286 59.160 58.000 -0.210 0.000 1.358 991 F CB -0.881 38.112 39.000 -0.012 0.000 1.040 991 F HN 0.055 nan 8.300 nan 0.000 0.505 992 E N -0.193 120.046 120.200 0.066 0.000 2.268 992 E HA -0.128 4.222 4.350 0.001 0.000 0.195 992 E C 1.105 177.673 176.600 -0.054 0.000 0.995 992 E CA 0.739 57.154 56.400 0.025 0.000 0.836 992 E CB -0.151 29.564 29.700 0.026 0.000 0.763 992 E HN 0.372 nan 8.360 nan 0.000 0.491 993 N N 0.287 118.901 118.700 -0.144 0.000 2.236 993 N HA 0.070 4.811 4.740 0.001 0.000 0.196 993 N C 0.138 175.479 175.510 -0.282 0.000 1.114 993 N CA 0.054 52.994 53.050 -0.183 0.000 0.859 993 N CB 0.467 38.854 38.487 -0.167 0.000 0.982 993 N HN 0.113 nan 8.380 nan 0.000 0.493 994 L N 1.687 122.674 121.223 -0.394 0.000 2.640 994 L HA -0.089 4.252 4.340 0.001 0.000 0.280 994 L C 0.396 177.100 176.870 -0.277 0.000 1.229 994 L CA 0.540 55.088 54.840 -0.487 0.000 0.919 994 L CB -0.050 41.669 42.059 -0.566 0.000 1.168 994 L HN 0.075 nan 8.230 nan 0.000 0.496 995 N N 4.275 122.838 118.700 -0.229 0.000 2.725 995 N HA 0.283 5.023 4.740 0.001 0.000 0.248 995 N C -1.928 173.503 175.510 -0.132 0.000 1.402 995 N CA -1.154 51.801 53.050 -0.158 0.000 0.766 995 N CB 1.092 39.496 38.487 -0.138 0.000 1.223 995 N HN 0.125 nan 8.380 nan 0.000 0.515 996 P HA -0.081 nan 4.420 nan 0.000 0.216 996 P C 1.224 178.220 177.300 -0.506 0.000 1.153 996 P CA 1.226 64.301 63.100 -0.041 0.000 0.848 996 P CB 0.192 31.984 31.700 0.153 0.000 0.787 997 M N -1.489 117.658 119.600 -0.755 0.000 2.632 997 M HA 0.056 4.536 4.480 0.001 0.000 0.256 997 M C 1.482 177.465 176.300 -0.528 0.000 1.080 997 M CA 0.991 55.624 55.300 -1.111 0.000 1.084 997 M CB -1.132 31.085 32.600 -0.638 0.000 1.439 997 M HN 0.041 nan 8.290 nan 0.000 0.509 998 G N 2.620 111.236 108.800 -0.307 0.000 2.622 998 G HA2 -0.422 3.538 3.960 0.001 0.000 0.307 998 G HA3 -0.422 3.538 3.960 0.001 0.000 0.307 998 G C 0.340 175.160 174.900 -0.134 0.000 1.226 998 G CA 0.975 45.977 45.100 -0.164 0.000 0.997 998 G HN 0.654 nan 8.290 nan 0.000 0.551 999 N N 0.642 119.286 118.700 -0.093 0.000 2.356 999 N HA 0.261 5.002 4.740 0.001 0.000 0.178 999 N C 1.315 176.795 175.510 -0.051 0.000 1.075 999 N CA 1.169 54.181 53.050 -0.063 0.000 0.889 999 N CB -0.133 38.330 38.487 -0.040 0.000 0.999 999 N HN 1.117 nan 8.380 nan 0.000 0.464 1000 S N 0.012 115.679 115.700 -0.055 0.000 2.580 1000 S HA 0.196 4.667 4.470 0.001 0.000 0.266 1000 S C 0.409 175.011 174.600 0.003 0.000 1.354 1000 S CA -0.508 57.690 58.200 -0.003 0.000 1.008 1000 S CB 0.467 63.699 63.200 0.054 0.000 0.898 1000 S HN 0.185 nan 8.310 nan 0.000 0.555 1001 M N 0.933 120.563 119.600 0.051 0.000 2.368 1001 M HA 0.316 4.797 4.480 0.001 0.000 0.311 1001 M C 1.602 177.969 176.300 0.112 0.000 1.168 1001 M CA -0.593 54.740 55.300 0.056 0.000 1.044 1001 M CB 0.532 33.162 32.600 0.050 0.000 1.506 1001 M HN 0.937 nan 8.290 nan 0.000 0.475 1002 E N 1.601 121.860 120.200 0.098 0.000 2.045 1002 E HA -0.254 4.096 4.350 0.001 0.000 0.212 1002 E C 1.683 178.387 176.600 0.173 0.000 1.039 1002 E CA 2.100 58.583 56.400 0.138 0.000 0.860 1002 E CB 0.004 29.762 29.700 0.096 0.000 0.776 1002 E HN 0.447 nan 8.360 nan 0.000 0.467 1003 K N 0.437 120.909 120.400 0.121 0.000 2.009 1003 K HA -0.219 4.101 4.320 0.001 0.000 0.210 1003 K C 2.236 178.916 176.600 0.134 0.000 1.049 1003 K CA 1.904 58.255 56.287 0.107 0.000 0.929 1003 K CB -0.602 31.941 32.500 0.073 0.000 0.714 1003 K HN 0.422 nan 8.250 nan 0.000 0.440 1004 E N -0.816 119.470 120.200 0.142 0.000 2.097 1004 E HA -0.222 4.129 4.350 0.001 0.000 0.196 1004 E C 2.008 178.753 176.600 0.242 0.000 1.000 1004 E CA 1.250 57.747 56.400 0.161 0.000 0.804 1004 E CB -0.215 29.567 29.700 0.135 0.000 0.740 1004 E HN 0.229 nan 8.360 nan 0.000 0.454 1005 F N 0.952 120.970 119.950 0.113 0.000 2.163 1005 F HA -0.118 4.409 4.527 0.001 0.000 0.297 1005 F C 2.602 178.534 175.800 0.221 0.000 1.094 1005 F CA 1.872 59.972 58.000 0.167 0.000 1.290 1005 F CB -0.849 38.222 39.000 0.119 0.000 1.017 1005 F HN -0.017 nan 8.300 nan 0.000 0.483 1006 T N -0.611 114.035 114.554 0.153 0.000 2.788 1006 T HA -0.184 4.167 4.350 0.001 0.000 0.268 1006 T C 1.652 176.375 174.700 0.037 0.000 1.044 1006 T CA 2.057 64.189 62.100 0.052 0.000 1.139 1006 T CB -0.435 68.493 68.868 0.099 0.000 0.867 1006 T HN 0.207 nan 8.240 nan 0.000 0.454 1007 D N -0.511 119.938 120.400 0.083 0.000 2.117 1007 D HA -0.039 4.602 4.640 0.001 0.000 0.198 1007 D C 1.582 177.945 176.300 0.105 0.000 0.982 1007 D CA 0.902 54.963 54.000 0.101 0.000 0.828 1007 D CB -0.492 40.370 40.800 0.103 0.000 0.967 1007 D HN 0.574 nan 8.370 nan 0.000 0.464 1008 Y N 1.476 121.757 120.300 -0.033 0.000 2.128 1008 Y HA -0.178 4.373 4.550 0.002 0.000 0.284 1008 Y C 2.028 177.852 175.900 -0.127 0.000 1.154 1008 Y CA 1.403 59.462 58.100 -0.069 0.000 1.149 1008 Y CB -0.489 37.921 38.460 -0.084 0.000 0.976 1008 Y HN -0.076 nan 8.280 nan 0.000 0.505 1009 L N -1.232 119.754 121.223 -0.395 0.000 2.017 1009 L HA -0.209 4.131 4.340 0.001 0.000 0.208 1009 L C 2.374 179.103 176.870 -0.235 0.000 1.073 1009 L CA 1.687 56.266 54.840 -0.434 0.000 0.745 1009 L CB -0.820 41.060 42.059 -0.298 0.000 0.894 1009 L HN 0.281 nan 8.230 nan 0.000 0.432 1010 F N 1.223 121.052 119.950 -0.202 0.000 2.171 1010 F HA -0.185 4.343 4.527 0.001 0.000 0.300 1010 F C 2.416 178.135 175.800 -0.135 0.000 1.090 1010 F CA 1.413 59.340 58.000 -0.121 0.000 1.293 1010 F CB -0.264 38.699 39.000 -0.060 0.000 1.013 1010 F HN 0.121 nan 8.300 nan 0.000 0.486 1011 N N 0.263 118.902 118.700 -0.102 0.000 2.309 1011 N HA -0.136 4.605 4.740 0.001 0.000 0.182 1011 N C 1.837 177.183 175.510 -0.274 0.000 1.018 1011 N CA 0.703 53.659 53.050 -0.157 0.000 0.876 1011 N CB -0.243 38.213 38.487 -0.051 0.000 0.972 1011 N HN 0.226 nan 8.380 nan 0.000 0.434 1012 K N 0.816 120.977 120.400 -0.399 0.000 2.103 1012 K HA 0.050 4.371 4.320 0.001 0.000 0.204 1012 K C 2.079 178.481 176.600 -0.330 0.000 1.052 1012 K CA 0.335 56.378 56.287 -0.408 0.000 0.945 1012 K CB -0.439 31.717 32.500 -0.573 0.000 0.722 1012 K HN 0.034 nan 8.250 nan 0.000 0.443 1013 S N 1.069 116.558 115.700 -0.352 0.000 2.356 1013 S HA -0.071 4.400 4.470 0.001 0.000 0.223 1013 S C 2.041 176.450 174.600 -0.317 0.000 1.032 1013 S CA 0.947 58.954 58.200 -0.323 0.000 1.005 1013 S CB -0.150 62.825 63.200 -0.375 0.000 0.867 1013 S HN 0.244 nan 8.310 nan 0.000 0.449 1014 L N 1.096 122.075 121.223 -0.407 0.000 2.131 1014 L HA -0.079 4.262 4.340 0.001 0.000 0.210 1014 L C 2.750 179.533 176.870 -0.146 0.000 1.092 1014 L CA 1.704 56.373 54.840 -0.285 0.000 0.759 1014 L CB -0.505 41.383 42.059 -0.287 0.000 0.903 1014 L HN 0.505 nan 8.230 nan 0.000 0.435 1015 E N 1.162 121.273 120.200 -0.147 0.000 2.072 1015 E HA -0.204 4.146 4.350 0.001 0.000 0.190 1015 E C 2.250 178.846 176.600 -0.006 0.000 0.982 1015 E CA 1.273 57.638 56.400 -0.058 0.000 0.803 1015 E CB 0.009 29.660 29.700 -0.083 0.000 0.755 1015 E HN 0.661 nan 8.360 nan 0.000 0.453 1016 I N -2.015 118.462 120.570 -0.156 0.000 2.761 1016 I HA 0.078 4.249 4.170 0.001 0.000 0.261 1016 I C 0.172 176.302 176.117 0.021 0.000 1.198 1016 I CA 0.840 62.022 61.300 -0.196 0.000 1.482 1016 I CB 0.111 37.881 38.000 -0.383 0.000 1.100 1016 I HN -0.126 nan 8.210 nan 0.000 0.445 1017 E N 2.173 122.366 120.200 -0.013 0.000 2.761 1017 E HA 0.392 4.743 4.350 0.001 0.000 0.266 1017 E C -2.536 174.064 176.600 0.001 0.000 1.097 1017 E CA -1.930 54.486 56.400 0.027 0.000 0.773 1017 E CB 1.607 31.330 29.700 0.037 0.000 1.453 1017 E HN 0.149 nan 8.360 nan 0.000 0.388 1018 P HA 0.022 nan 4.420 nan 0.000 0.270 1018 P C -0.303 177.003 177.300 0.009 0.000 1.223 1018 P CA -0.145 62.956 63.100 0.002 0.000 0.785 1018 P CB 0.636 32.345 31.700 0.015 0.000 0.923 1019 R N 1.912 122.413 120.500 0.002 0.000 2.623 1019 R HA -0.051 4.290 4.340 0.001 0.000 0.271 1019 R C 1.594 177.908 176.300 0.024 0.000 1.043 1019 R CA 0.221 56.331 56.100 0.016 0.000 1.083 1019 R CB -0.301 30.012 30.300 0.022 0.000 0.974 1019 R HN 0.571 nan 8.270 nan 0.000 0.436 1020 N N 3.458 122.174 118.700 0.028 0.000 1.524 1020 N HA -0.291 4.450 4.740 0.001 0.000 0.117 1020 N C -1.126 174.400 175.510 0.026 0.000 0.436 1020 N CA 2.902 55.968 53.050 0.027 0.000 0.787 1020 N CB -1.292 37.208 38.487 0.021 0.000 0.665 1020 N HN 0.506 nan 8.380 nan 0.000 1.384 1021 P HA -0.141 nan 4.420 nan 0.000 0.215 1021 P C -0.364 176.944 177.300 0.013 0.000 1.163 1021 P CA 1.609 64.717 63.100 0.015 0.000 0.894 1021 P CB -0.107 31.600 31.700 0.012 0.000 0.791 1022 K N 0.919 121.326 120.400 0.012 0.000 2.401 1022 K HA 0.152 4.472 4.320 0.001 0.000 0.278 1022 K C -1.943 174.661 176.600 0.007 0.000 1.018 1022 K CA -1.430 54.860 56.287 0.005 0.000 0.981 1022 K CB -0.446 32.056 32.500 0.003 0.000 0.933 1022 K HN 0.198 nan 8.250 nan 0.000 0.477 1023 P HA 0.004 nan 4.420 nan 0.000 0.275 1023 P C -0.763 176.512 177.300 -0.041 0.000 1.266 1023 P CA -0.643 62.445 63.100 -0.019 0.000 0.793 1023 P CB 0.533 32.213 31.700 -0.034 0.000 1.074 1024 L N 3.020 124.191 121.223 -0.086 0.000 2.325 1024 L HA 0.327 4.668 4.340 0.001 0.000 0.284 1024 L C -1.995 174.797 176.870 -0.130 0.000 1.089 1024 L CA -1.833 52.929 54.840 -0.130 0.000 0.836 1024 L CB -0.497 41.361 42.059 -0.335 0.000 1.184 1024 L HN 0.269 nan 8.230 nan 0.000 0.444 1025 P HA 0.274 nan 4.420 nan 0.000 0.277 1025 P C -0.909 176.152 177.300 -0.399 0.000 1.240 1025 P CA -0.584 62.337 63.100 -0.297 0.000 0.798 1025 P CB 0.846 32.301 31.700 -0.408 0.000 0.979 1026 R N 1.506 121.750 120.500 -0.427 0.000 2.410 1026 R HA 0.530 4.871 4.340 0.001 0.000 0.288 1026 R C -0.349 175.631 176.300 -0.534 0.000 1.051 1026 R CA -0.207 55.709 56.100 -0.306 0.000 1.021 1026 R CB 0.230 30.420 30.300 -0.184 0.000 1.032 1026 R HN 0.482 nan 8.270 nan 0.000 0.481 1027 F N 2.191 122.104 119.950 -0.062 0.000 2.576 1027 F HA 0.416 4.944 4.527 0.001 0.000 0.313 1027 F C -1.668 174.096 175.800 -0.060 0.000 1.078 1027 F CA -2.168 55.796 58.000 -0.060 0.000 0.921 1027 F CB 1.864 40.825 39.000 -0.065 0.000 1.232 1027 F HN 0.345 nan 8.300 nan 0.000 0.459 1028 P HA 0.171 nan 4.420 nan 0.000 0.274 1028 P C -1.121 176.184 177.300 0.008 0.000 1.231 1028 P CA -0.530 62.593 63.100 0.039 0.000 0.790 1028 P CB 1.020 32.730 31.700 0.017 0.000 0.951 1029 K N 1.305 121.690 120.400 -0.025 0.000 2.355 1029 K HA 0.016 4.337 4.320 0.001 0.000 0.270 1029 K C 1.383 177.896 176.600 -0.146 0.000 1.003 1029 K CA 0.072 56.317 56.287 -0.070 0.000 0.957 1029 K CB 0.521 32.993 32.500 -0.046 0.000 0.939 1029 K HN 0.501 nan 8.250 nan 0.000 0.482 1030 K N 0.554 120.773 120.400 -0.301 0.000 2.412 1030 K HA 0.073 4.394 4.320 0.001 0.000 0.202 1030 K C -0.496 175.787 176.600 -0.528 0.000 1.102 1030 K CA -0.045 55.989 56.287 -0.422 0.000 1.027 1030 K CB 0.396 32.565 32.500 -0.552 0.000 0.931 1030 K HN 0.315 nan 8.250 nan 0.000 0.557 1031 Y N 2.054 122.229 120.300 -0.208 0.000 2.342 1031 Y HA 0.200 4.751 4.550 0.001 0.000 0.334 1031 Y C 1.102 176.748 175.900 -0.424 0.000 1.067 1031 Y CA -1.024 56.803 58.100 -0.456 0.000 1.128 1031 Y CB 2.101 40.185 38.460 -0.626 0.000 1.200 1031 Y HN 0.115 nan 8.280 nan 0.000 0.464 1032 S N 0.608 116.122 115.700 -0.310 0.000 2.540 1032 S HA 0.162 4.633 4.470 0.001 0.000 0.218 1032 S C -0.339 174.224 174.600 -0.062 0.000 0.977 1032 S CA -0.296 57.824 58.200 -0.133 0.000 0.918 1032 S CB -0.728 62.452 63.200 -0.033 0.000 0.806 1032 S HN 0.527 nan 8.310 nan 0.000 0.496 1033 Y N -0.169 120.185 120.300 0.090 0.000 2.602 1033 Y HA 0.881 5.431 4.550 0.001 0.000 0.330 1033 Y C -3.087 172.832 175.900 0.033 0.000 1.114 1033 Y CA -3.926 54.197 58.100 0.037 0.000 1.182 1033 Y CB -1.000 37.466 38.460 0.009 0.000 1.305 1033 Y HN -0.193 nan 8.280 nan 0.000 0.502 1034 P HA 0.159 nan 4.420 nan 0.000 0.267 1034 P C 0.112 177.545 177.300 0.221 0.000 1.200 1034 P CA -0.005 63.197 63.100 0.169 0.000 0.772 1034 P CB 0.812 32.581 31.700 0.117 0.000 0.855 1035 L N 0.112 121.410 121.223 0.125 0.000 2.513 1035 L HA 0.136 4.476 4.340 0.001 0.000 0.222 1035 L C 1.071 177.970 176.870 0.049 0.000 1.096 1035 L CA -0.103 54.789 54.840 0.087 0.000 0.857 1035 L CB -0.346 41.737 42.059 0.039 0.000 1.026 1035 L HN 0.315 nan 8.230 nan 0.000 0.469 1036 K N 1.754 122.185 120.400 0.052 0.000 2.491 1036 K HA -0.049 4.272 4.320 0.001 0.000 0.279 1036 K C 0.273 176.859 176.600 -0.024 0.000 1.026 1036 K CA 0.300 56.596 56.287 0.016 0.000 1.070 1036 K CB 0.535 33.054 32.500 0.031 0.000 0.887 1036 K HN -0.015 nan 8.250 nan 0.000 0.481 1037 S N 5.007 120.647 115.700 -0.099 0.000 2.584 1037 S HA 0.338 4.809 4.470 0.001 0.000 0.273 1037 S C -1.464 172.981 174.600 -0.258 0.000 1.311 1037 S CA -1.359 56.703 58.200 -0.229 0.000 1.034 1037 S CB 0.707 63.788 63.200 -0.199 0.000 0.939 1037 S HN 0.709 nan 8.310 nan 0.000 0.513 1038 P HA 0.228 nan 4.420 nan 0.000 0.241 1038 P C 0.763 177.953 177.300 -0.185 0.000 1.191 1038 P CA 0.706 63.611 63.100 -0.326 0.000 0.771 1038 P CB -0.625 30.736 31.700 -0.565 0.000 0.929 1039 G N 0.099 108.779 108.800 -0.201 0.000 2.710 1039 G HA2 -0.131 3.829 3.960 0.001 0.000 0.668 1039 G HA3 -0.131 3.829 3.960 0.001 0.000 0.668 1039 G C 0.154 175.030 174.900 -0.040 0.000 1.320 1039 G CA -0.339 44.703 45.100 -0.096 0.000 0.860 1039 G HN 0.219 nan 8.290 nan 0.000 0.538 1040 V N -2.851 117.052 119.914 -0.019 0.000 3.319 1040 V HA 0.509 4.629 4.120 0.001 0.000 0.317 1040 V C 0.885 176.980 176.094 0.002 0.000 1.411 1040 V CA 0.400 62.702 62.300 0.002 0.000 1.112 1040 V CB -0.123 31.677 31.823 -0.038 0.000 1.031 1040 V HN 0.626 nan 8.190 nan 0.000 0.448 1041 R N 3.270 123.776 120.500 0.009 0.000 2.202 1041 R HA 0.438 4.779 4.340 0.001 0.000 0.334 1041 R C -2.347 173.948 176.300 -0.007 0.000 1.036 1041 R CA -1.685 54.413 56.100 -0.004 0.000 0.878 1041 R CB 0.888 31.187 30.300 -0.002 0.000 1.067 1041 R HN 0.337 nan 8.270 nan 0.000 0.457 1042 P HA -0.031 nan 4.420 nan 0.000 0.267 1042 P C -0.615 176.656 177.300 -0.048 0.000 1.200 1042 P CA -0.022 63.034 63.100 -0.074 0.000 0.772 1042 P CB 0.729 32.382 31.700 -0.078 0.000 0.855 1043 S N 2.097 117.760 115.700 -0.061 0.000 4.120 1043 S HA 0.015 4.485 4.470 0.001 0.000 0.196 1043 S C 1.351 175.936 174.600 -0.025 0.000 1.447 1043 S CA -0.315 57.871 58.200 -0.023 0.000 0.939 1043 S CB -1.165 62.032 63.200 -0.006 0.000 1.496 1043 S HN 0.537 nan 8.310 nan 0.000 0.460 1044 N N 3.770 122.456 118.700 -0.024 0.000 2.069 1044 N HA -0.043 4.698 4.740 0.001 0.000 0.191 1044 N C -0.743 174.761 175.510 -0.010 0.000 1.031 1044 N CA 0.947 53.985 53.050 -0.021 0.000 0.852 1044 N CB -0.920 37.556 38.487 -0.019 0.000 1.018 1044 N HN 0.441 nan 8.380 nan 0.000 0.423 1045 P HA 0.000 nan 4.420 nan 0.000 0.216 1045 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1045 P CB 0.000 31.703 31.700 0.005 0.000 0.726