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 1t46_1_A DATA FIRST_RESID 565 DATA SEQUENCE GNNYVYIDPT QLPYDHKWEF PRNRLSFGKT LGAGAFGKVV EATAYGLIKS DATA SEQUENCE DAAMTVAVKM LKPSAHLTER EALMSELKVL SYLGNHMNIV NLLGACTIGG DATA SEQUENCE PTLVITEYCC YGDLLNFLRR KRDSFXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXLAL DATA SEQUENCE DLEDLLSFSY QVAKGMAFLA SKNCIHRDLA ARNILLTHGR ITKICDFGLA DATA SEQUENCE RDIKNDSNYV VKGNARLPVK WMAPESIFNC VYTFESDVWS YGIFLWELFS DATA SEQUENCE LGSSPYPGMP VDSKFYKMIK EGFRMLSPEH APAEMYDIMK TCWDADPLKR DATA SEQUENCE PTFKQIVQLI EKQISESTN 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 565 G HA2 0.000 nan 3.960 nan 0.000 0.244 565 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 565 G C 0.000 174.462 174.900 -0.730 0.000 0.946 565 G CA 0.000 44.264 45.100 -1.393 0.000 0.502 566 N N 1.401 119.975 118.700 -0.210 0.000 2.415 566 N HA 0.138 4.879 4.740 0.002 0.000 0.246 566 N C 0.626 176.389 175.510 0.422 0.000 1.078 566 N CA -0.363 52.785 53.050 0.163 0.000 0.942 566 N CB 0.541 39.131 38.487 0.172 0.000 1.140 566 N HN 0.026 nan 8.380 nan 0.000 0.501 567 N N 2.584 121.483 118.700 0.331 0.000 2.571 567 N HA -0.071 4.670 4.740 0.002 0.000 0.189 567 N C 0.112 175.561 175.510 -0.102 0.000 1.154 567 N CA 0.475 53.617 53.050 0.154 0.000 0.907 567 N CB 0.135 38.608 38.487 -0.023 0.000 0.977 567 N HN 0.602 nan 8.380 nan 0.000 0.449 568 Y N -0.583 119.820 120.300 0.173 0.000 2.458 568 Y HA 0.129 4.681 4.550 0.003 0.000 0.254 568 Y C 0.998 176.986 175.900 0.146 0.000 1.120 568 Y CA -0.318 57.858 58.100 0.126 0.000 1.282 568 Y CB 0.562 39.079 38.460 0.094 0.000 1.109 568 Y HN -0.187 nan 8.280 nan 0.000 0.526 569 V N -2.566 117.530 119.914 0.303 0.000 3.074 569 V HA 0.735 4.856 4.120 0.002 0.000 0.314 569 V C -1.146 175.144 176.094 0.328 0.000 1.117 569 V CA -1.415 61.052 62.300 0.278 0.000 1.014 569 V CB 1.891 33.826 31.823 0.187 0.000 1.057 569 V HN 0.107 nan 8.190 nan 0.000 0.438 570 Y N 1.333 121.670 120.300 0.061 0.000 2.625 570 Y HA 0.813 5.364 4.550 0.002 0.000 0.338 570 Y C -1.176 174.717 175.900 -0.011 0.000 1.123 570 Y CA -2.228 55.889 58.100 0.029 0.000 1.046 570 Y CB 1.606 40.065 38.460 -0.002 0.000 1.299 570 Y HN 0.816 nan 8.280 nan 0.000 0.464 571 I N 3.309 123.742 120.570 -0.229 0.000 2.337 571 I HA 0.229 4.400 4.170 0.002 0.000 0.291 571 I C -0.560 175.261 176.117 -0.493 0.000 1.046 571 I CA 0.181 61.238 61.300 -0.405 0.000 1.324 571 I CB 0.108 37.877 38.000 -0.386 0.000 1.409 571 I HN 0.694 nan 8.210 nan 0.000 0.494 572 D N 9.817 129.833 120.400 -0.640 0.000 2.365 572 D HA 0.263 4.904 4.640 0.002 0.000 0.237 572 D C -1.914 174.271 176.300 -0.192 0.000 1.190 572 D CA -2.353 51.408 54.000 -0.398 0.000 0.867 572 D CB 1.623 42.192 40.800 -0.385 0.000 1.050 572 D HN 0.300 nan 8.370 nan 0.000 0.491 573 P HA -0.078 nan 4.420 nan 0.000 0.223 573 P C 1.234 178.513 177.300 -0.035 0.000 1.151 573 P CA 1.018 64.079 63.100 -0.066 0.000 0.787 573 P CB 0.001 31.682 31.700 -0.032 0.000 0.788 574 T N -3.589 110.949 114.554 -0.026 0.000 3.007 574 T HA -0.115 4.236 4.350 0.002 0.000 0.270 574 T C 1.588 176.280 174.700 -0.012 0.000 1.107 574 T CA 0.893 62.987 62.100 -0.009 0.000 1.118 574 T CB -0.627 68.240 68.868 -0.002 0.000 0.889 574 T HN 0.057 nan 8.240 nan 0.000 0.506 575 Q N 0.375 120.149 119.800 -0.042 0.000 2.376 575 Q HA 0.368 4.709 4.340 0.002 0.000 0.206 575 Q C 0.845 176.826 176.000 -0.031 0.000 0.921 575 Q CA 0.034 55.811 55.803 -0.043 0.000 0.911 575 Q CB -0.116 28.573 28.738 -0.081 0.000 1.032 575 Q HN 0.530 nan 8.270 nan 0.000 0.510 576 L N 3.870 125.072 121.223 -0.035 0.000 2.455 576 L HA 0.077 4.418 4.340 0.002 0.000 0.272 576 L C -2.072 174.838 176.870 0.066 0.000 1.174 576 L CA -1.374 53.469 54.840 0.005 0.000 0.869 576 L CB 0.126 42.187 42.059 0.003 0.000 1.130 576 L HN -0.069 nan 8.230 nan 0.000 0.474 577 P HA 0.084 nan 4.420 nan 0.000 0.284 577 P C -1.348 176.085 177.300 0.220 0.000 1.253 577 P CA -0.338 62.841 63.100 0.132 0.000 0.800 577 P CB 0.464 32.217 31.700 0.089 0.000 0.961 578 Y N 2.065 122.451 120.300 0.144 0.000 2.436 578 Y HA 0.164 4.715 4.550 0.002 0.000 0.343 578 Y C 0.300 176.372 175.900 0.286 0.000 1.008 578 Y CA -0.485 57.735 58.100 0.199 0.000 1.241 578 Y CB 0.327 38.883 38.460 0.160 0.000 1.153 578 Y HN 0.276 nan 8.280 nan 0.000 0.521 579 D N 4.924 125.248 120.400 -0.127 0.000 2.338 579 D HA 0.014 4.655 4.640 0.002 0.000 0.255 579 D C 0.615 176.582 176.300 -0.555 0.000 1.237 579 D CA 0.306 54.184 54.000 -0.204 0.000 0.883 579 D CB 0.516 41.288 40.800 -0.047 0.000 1.087 579 D HN 0.758 nan 8.370 nan 0.000 0.485 580 H N 2.530 121.269 119.070 -0.551 0.000 2.518 580 H HA -0.122 4.435 4.556 0.002 0.000 0.289 580 H C 1.742 176.934 175.328 -0.227 0.000 1.051 580 H CA 1.391 57.198 56.048 -0.402 0.000 1.280 580 H CB 0.126 29.787 29.762 -0.167 0.000 1.380 580 H HN 0.524 nan 8.280 nan 0.000 0.566 581 K N -0.359 119.930 120.400 -0.186 0.000 2.281 581 K HA -0.179 4.142 4.320 0.002 0.000 0.203 581 K C 1.390 177.857 176.600 -0.221 0.000 1.046 581 K CA 1.483 57.622 56.287 -0.246 0.000 0.938 581 K CB -0.561 31.702 32.500 -0.396 0.000 0.737 581 K HN 0.347 nan 8.250 nan 0.000 0.458 582 W N 1.618 122.908 121.300 -0.017 0.000 2.584 582 W HA 0.072 4.733 4.660 0.001 0.000 0.264 582 W C 0.397 177.019 176.519 0.173 0.000 1.264 582 W CA -0.547 56.854 57.345 0.093 0.000 1.306 582 W CB 0.106 29.674 29.460 0.181 0.000 1.110 582 W HN 0.088 nan 8.180 nan 0.000 0.606 583 E N 1.022 121.430 120.200 0.347 0.000 2.465 583 E HA 0.032 4.383 4.350 0.002 0.000 0.260 583 E C -1.114 175.675 176.600 0.315 0.000 0.980 583 E CA 0.230 56.817 56.400 0.310 0.000 0.927 583 E CB 0.007 29.811 29.700 0.174 0.000 0.934 583 E HN 0.040 nan 8.360 nan 0.000 0.459 584 F N 5.211 125.243 119.950 0.135 0.000 2.551 584 F HA 0.519 5.047 4.527 0.002 0.000 0.316 584 F C -2.190 173.656 175.800 0.077 0.000 1.089 584 F CA -2.796 55.265 58.000 0.102 0.000 0.915 584 F CB 1.805 40.871 39.000 0.110 0.000 1.186 584 F HN 0.381 nan 8.300 nan 0.000 0.456 585 P HA 0.126 nan 4.420 nan 0.000 0.265 585 P C -0.156 176.946 177.300 -0.329 0.000 1.222 585 P CA -0.057 62.786 63.100 -0.428 0.000 0.767 585 P CB 0.527 31.939 31.700 -0.479 0.000 0.801 586 R N 3.241 123.704 120.500 -0.061 0.000 2.237 586 R HA -0.072 4.269 4.340 0.002 0.000 0.219 586 R C 0.696 177.006 176.300 0.017 0.000 1.080 586 R CA 1.306 57.444 56.100 0.063 0.000 0.995 586 R CB -0.709 29.669 30.300 0.129 0.000 0.875 586 R HN 0.390 nan 8.270 nan 0.000 0.462 587 N N 0.470 119.143 118.700 -0.045 0.000 2.515 587 N HA -0.015 4.726 4.740 0.002 0.000 0.185 587 N C 0.853 176.334 175.510 -0.048 0.000 1.109 587 N CA 0.205 53.229 53.050 -0.043 0.000 0.903 587 N CB 0.115 38.571 38.487 -0.052 0.000 0.969 587 N HN 0.215 nan 8.380 nan 0.000 0.450 588 R N 0.441 120.904 120.500 -0.062 0.000 2.388 588 R HA 0.269 4.610 4.340 0.002 0.000 0.247 588 R C -0.474 176.010 176.300 0.306 0.000 0.931 588 R CA 0.049 56.205 56.100 0.093 0.000 1.082 588 R CB 0.306 30.558 30.300 -0.079 0.000 1.135 588 R HN 0.084 nan 8.270 nan 0.000 0.525 589 L N -0.382 120.900 121.223 0.098 0.000 2.329 589 L HA 0.397 4.738 4.340 0.002 0.000 0.279 589 L C -0.174 176.472 176.870 -0.372 0.000 1.014 589 L CA -0.614 54.144 54.840 -0.137 0.000 0.814 589 L CB 2.139 44.005 42.059 -0.322 0.000 1.257 589 L HN -0.127 nan 8.230 nan 0.000 0.424 590 S N 2.441 117.937 115.700 -0.341 0.000 2.640 590 S HA 0.582 5.053 4.470 0.002 0.000 0.320 590 S C -0.636 173.783 174.600 -0.302 0.000 1.097 590 S CA -0.549 57.489 58.200 -0.270 0.000 1.092 590 S CB 0.268 63.464 63.200 -0.007 0.000 0.988 590 S HN 0.280 nan 8.310 nan 0.000 0.470 591 F N 2.734 122.706 119.950 0.037 0.000 2.412 591 F HA 0.555 5.083 4.527 0.002 0.000 0.348 591 F C 1.351 177.153 175.800 0.003 0.000 1.102 591 F CA -0.074 57.935 58.000 0.015 0.000 1.196 591 F CB 1.003 40.013 39.000 0.017 0.000 1.144 591 F HN 0.650 nan 8.300 nan 0.000 0.541 592 G N 1.982 110.887 108.800 0.174 0.000 3.175 592 G HA2 0.370 4.331 3.960 0.002 0.000 0.153 592 G HA3 0.370 4.331 3.960 0.002 0.000 0.153 592 G C -0.933 174.015 174.900 0.081 0.000 1.216 592 G CA -0.947 44.203 45.100 0.084 0.000 0.943 592 G HN 0.606 nan 8.290 nan 0.000 0.611 593 K N -0.196 120.234 120.400 0.051 0.000 2.258 593 K HA 0.368 4.689 4.320 0.002 0.000 0.264 593 K C -0.633 176.005 176.600 0.064 0.000 1.007 593 K CA -0.053 56.266 56.287 0.053 0.000 0.941 593 K CB 0.588 33.117 32.500 0.048 0.000 0.966 593 K HN 0.163 nan 8.250 nan 0.000 0.480 594 T N 3.145 117.732 114.554 0.054 0.000 2.814 594 T HA 0.137 4.488 4.350 0.002 0.000 0.297 594 T C 0.963 175.713 174.700 0.083 0.000 0.956 594 T CA -0.379 61.755 62.100 0.056 0.000 1.123 594 T CB 0.302 69.191 68.868 0.035 0.000 0.902 594 T HN 0.531 nan 8.240 nan 0.000 0.528 595 L N 2.264 123.550 121.223 0.105 0.000 2.556 595 L HA 0.416 4.757 4.340 0.002 0.000 0.226 595 L C 1.258 178.257 176.870 0.216 0.000 1.089 595 L CA -0.145 54.785 54.840 0.151 0.000 0.864 595 L CB 0.266 42.414 42.059 0.149 0.000 1.067 595 L HN 0.774 nan 8.230 nan 0.000 0.477 596 G N -0.206 108.706 108.800 0.188 0.000 2.596 596 G HA2 0.621 4.582 3.960 0.002 0.000 0.296 596 G HA3 0.621 4.582 3.960 0.002 0.000 0.296 596 G C -2.073 172.905 174.900 0.130 0.000 1.513 596 G CA 0.098 45.335 45.100 0.229 0.000 0.851 596 G HN 0.007 nan 8.290 nan 0.000 0.548 597 A N -0.103 122.761 122.820 0.073 0.000 2.459 597 A HA 0.977 5.298 4.320 0.002 0.000 0.296 597 A C 0.241 177.814 177.584 -0.019 0.000 1.039 597 A CA 0.239 52.287 52.037 0.019 0.000 0.698 597 A CB 1.662 20.656 19.000 -0.009 0.000 1.261 597 A HN 2.044 nan 8.150 nan 0.000 0.405 598 G N -0.401 108.377 108.800 -0.036 0.000 3.107 598 G HA2 0.635 4.597 3.960 0.002 0.000 0.232 598 G HA3 0.635 4.597 3.960 0.002 0.000 0.232 598 G C 0.994 175.803 174.900 -0.152 0.000 1.339 598 G CA 0.280 45.328 45.100 -0.088 0.000 1.033 598 G HN 1.515 nan 8.290 nan 0.000 0.567 599 A N -1.096 121.571 122.820 -0.255 0.000 1.902 599 A HA 0.162 4.483 4.320 0.002 0.000 0.217 599 A C 1.686 178.907 177.584 -0.605 0.000 1.181 599 A CA 1.611 53.337 52.037 -0.518 0.000 0.623 599 A CB -0.397 18.127 19.000 -0.794 0.000 0.818 599 A HN 0.439 nan 8.150 nan 0.000 0.443 600 F N -1.566 118.346 119.950 -0.064 0.000 2.706 600 F HA 0.423 4.951 4.527 0.002 0.000 0.308 600 F C 1.131 176.882 175.800 -0.082 0.000 1.095 600 F CA 0.027 57.975 58.000 -0.086 0.000 1.244 600 F CB 0.398 39.347 39.000 -0.085 0.000 1.063 600 F HN 0.286 nan 8.300 nan 0.000 0.582 601 G N 0.558 109.395 108.800 0.062 0.000 2.672 601 G HA2 0.634 4.595 3.960 0.002 0.000 0.292 601 G HA3 0.634 4.595 3.960 0.002 0.000 0.292 601 G C -1.565 173.331 174.900 -0.007 0.000 1.375 601 G CA -0.832 44.280 45.100 0.020 0.000 0.890 601 G HN 0.001 nan 8.290 nan 0.000 0.476 602 K N -0.826 119.562 120.400 -0.020 0.000 2.551 602 K HA 0.708 5.029 4.320 0.002 0.000 0.269 602 K C -1.821 174.766 176.600 -0.022 0.000 0.949 602 K CA -0.861 55.419 56.287 -0.012 0.000 0.849 602 K CB 2.342 34.825 32.500 -0.028 0.000 1.411 602 K HN 0.331 nan 8.250 nan 0.000 0.432 603 V N 1.941 121.856 119.914 0.001 0.000 2.435 603 V HA 0.462 4.583 4.120 0.002 0.000 0.290 603 V C -0.253 175.855 176.094 0.022 0.000 1.030 603 V CA -0.687 61.602 62.300 -0.020 0.000 0.881 603 V CB 1.398 33.166 31.823 -0.091 0.000 0.983 603 V HN 0.650 nan 8.190 nan 0.000 0.445 604 V N 1.578 121.513 119.914 0.035 0.000 2.864 604 V HA 0.674 4.795 4.120 0.002 0.000 0.314 604 V C -0.280 175.877 176.094 0.105 0.000 1.073 604 V CA -0.840 61.505 62.300 0.075 0.000 0.956 604 V CB 1.851 33.721 31.823 0.079 0.000 1.023 604 V HN 0.906 nan 8.190 nan 0.000 0.435 605 E N 1.746 122.004 120.200 0.097 0.000 2.383 605 E HA 0.642 4.993 4.350 0.002 0.000 0.264 605 E C -0.170 176.445 176.600 0.026 0.000 1.050 605 E CA 0.230 56.652 56.400 0.037 0.000 0.896 605 E CB 1.292 30.961 29.700 -0.052 0.000 0.982 605 E HN 1.282 nan 8.360 nan 0.000 0.424 606 A N 2.805 125.598 122.820 -0.045 0.000 2.588 606 A HA 0.548 4.869 4.320 0.002 0.000 0.290 606 A C -1.073 176.414 177.584 -0.163 0.000 1.136 606 A CA -0.731 51.267 52.037 -0.064 0.000 0.681 606 A CB 2.041 21.033 19.000 -0.014 0.000 1.282 606 A HN 0.532 nan 8.150 nan 0.000 0.421 607 T N 1.054 115.490 114.554 -0.196 0.000 2.797 607 T HA 0.691 5.042 4.350 0.002 0.000 0.279 607 T C -0.149 174.357 174.700 -0.323 0.000 0.991 607 T CA 0.286 62.215 62.100 -0.286 0.000 0.979 607 T CB 1.426 70.121 68.868 -0.288 0.000 0.943 607 T HN 1.422 nan 8.240 nan 0.000 0.444 608 A N 2.901 125.495 122.820 -0.376 0.000 2.342 608 A HA 0.767 5.088 4.320 0.002 0.000 0.323 608 A C -1.549 175.838 177.584 -0.329 0.000 1.125 608 A CA -0.673 51.223 52.037 -0.234 0.000 0.785 608 A CB 0.697 19.512 19.000 -0.308 0.000 1.221 608 A HN 0.818 nan 8.150 nan 0.000 0.463 609 Y N 0.589 121.030 120.300 0.235 0.000 2.328 609 Y HA 0.483 5.034 4.550 0.002 0.000 0.337 609 Y C 1.285 177.333 175.900 0.246 0.000 0.966 609 Y CA 0.381 58.581 58.100 0.166 0.000 1.136 609 Y CB 1.945 40.454 38.460 0.082 0.000 1.170 609 Y HN 1.282 nan 8.280 nan 0.000 0.470 610 G N 2.536 111.498 108.800 0.270 0.000 2.249 610 G HA2 -0.329 3.632 3.960 0.002 0.000 0.273 610 G HA3 -0.329 3.632 3.960 0.002 0.000 0.273 610 G C 0.747 175.813 174.900 0.277 0.000 1.036 610 G CA 0.616 45.847 45.100 0.219 0.000 0.824 610 G HN 0.663 nan 8.290 nan 0.000 0.504 611 L N 0.076 121.417 121.223 0.197 0.000 2.044 611 L HA 0.225 4.566 4.340 0.002 0.000 0.205 611 L C 2.544 179.438 176.870 0.041 0.000 1.075 611 L CA 2.810 57.681 54.840 0.051 0.000 0.747 611 L CB -0.223 41.658 42.059 -0.297 0.000 0.903 611 L HN 0.654 nan 8.230 nan 0.000 0.435 612 I N -4.276 116.303 120.570 0.015 0.000 3.718 612 I HA 0.232 4.403 4.170 0.002 0.000 0.297 612 I C 0.829 176.961 176.117 0.024 0.000 1.220 612 I CA 0.039 61.348 61.300 0.014 0.000 1.381 612 I CB -0.060 37.935 38.000 -0.008 0.000 1.238 612 I HN -0.089 nan 8.210 nan 0.000 0.448 613 K N 0.598 121.015 120.400 0.029 0.000 2.397 613 K HA 0.418 4.739 4.320 0.002 0.000 0.253 613 K C 0.681 177.315 176.600 0.055 0.000 0.932 613 K CA -0.331 55.974 56.287 0.031 0.000 0.795 613 K CB 2.039 34.549 32.500 0.016 0.000 1.159 613 K HN -0.010 nan 8.250 nan 0.000 0.424 614 S N 2.328 118.060 115.700 0.053 0.000 2.359 614 S HA -0.136 4.335 4.470 0.002 0.000 0.223 614 S C 0.346 174.994 174.600 0.079 0.000 1.039 614 S CA 1.617 59.855 58.200 0.064 0.000 1.042 614 S CB -0.027 63.198 63.200 0.042 0.000 0.915 614 S HN 0.664 nan 8.310 nan 0.000 0.439 615 D N 0.941 121.380 120.400 0.065 0.000 3.035 615 D HA 0.510 5.151 4.640 0.002 0.000 0.290 615 D C -0.706 175.646 176.300 0.087 0.000 1.360 615 D CA 0.125 54.171 54.000 0.076 0.000 0.862 615 D CB 0.696 41.524 40.800 0.046 0.000 1.078 615 D HN 0.297 nan 8.370 nan 0.000 0.487 616 A N 0.346 123.226 122.820 0.098 0.000 2.359 616 A HA 0.716 5.037 4.320 0.002 0.000 0.303 616 A C -0.131 177.468 177.584 0.025 0.000 1.066 616 A CA -0.708 51.365 52.037 0.059 0.000 0.730 616 A CB 1.415 20.425 19.000 0.018 0.000 1.211 616 A HN 0.180 nan 8.150 nan 0.000 0.439 617 A N 3.086 125.891 122.820 -0.025 0.000 2.401 617 A HA 0.665 4.986 4.320 0.002 0.000 0.259 617 A C 0.135 177.581 177.584 -0.230 0.000 1.103 617 A CA 0.141 51.995 52.037 -0.305 0.000 0.789 617 A CB -0.240 18.627 19.000 -0.222 0.000 1.035 617 A HN 1.719 nan 8.150 nan 0.000 0.491 618 M N 1.109 120.531 119.600 -0.295 0.000 2.446 618 M HA 0.569 5.050 4.480 0.002 0.000 0.294 618 M C -0.785 175.385 176.300 -0.216 0.000 1.158 618 M CA -0.353 54.832 55.300 -0.192 0.000 0.899 618 M CB 1.883 34.402 32.600 -0.134 0.000 1.687 618 M HN 0.341 nan 8.290 nan 0.000 0.455 619 T N 3.251 117.703 114.554 -0.170 0.000 2.884 619 T HA 0.546 4.898 4.350 0.002 0.000 0.298 619 T C 0.054 174.685 174.700 -0.115 0.000 0.998 619 T CA -0.465 61.509 62.100 -0.211 0.000 1.124 619 T CB 0.741 69.419 68.868 -0.317 0.000 0.931 619 T HN 0.679 nan 8.240 nan 0.000 0.531 620 V N -0.250 119.595 119.914 -0.115 0.000 3.167 620 V HA 1.021 5.142 4.120 0.002 0.000 0.310 620 V C -0.581 175.541 176.094 0.046 0.000 1.207 620 V CA -1.623 60.663 62.300 -0.023 0.000 1.059 620 V CB 1.633 33.398 31.823 -0.097 0.000 1.079 620 V HN 0.979 nan 8.190 nan 0.000 0.446 621 A N 0.777 123.639 122.820 0.070 0.000 2.324 621 A HA 0.902 5.223 4.320 0.002 0.000 0.330 621 A C -0.763 176.831 177.584 0.016 0.000 1.165 621 A CA -0.708 51.370 52.037 0.069 0.000 0.813 621 A CB 1.581 20.605 19.000 0.039 0.000 1.197 621 A HN 1.425 nan 8.150 nan 0.000 0.484 622 V N 2.442 122.382 119.914 0.044 0.000 2.483 622 V HA 0.390 4.511 4.120 0.002 0.000 0.297 622 V C -0.106 175.992 176.094 0.007 0.000 1.027 622 V CA -0.674 61.660 62.300 0.056 0.000 0.855 622 V CB 1.720 33.666 31.823 0.206 0.000 0.995 622 V HN 0.921 nan 8.190 nan 0.000 0.424 623 K N 6.492 126.871 120.400 -0.034 0.000 2.213 623 K HA 0.794 5.115 4.320 0.002 0.000 0.270 623 K C -0.617 175.950 176.600 -0.054 0.000 1.002 623 K CA -0.526 55.724 56.287 -0.061 0.000 0.868 623 K CB 1.148 33.593 32.500 -0.092 0.000 1.093 623 K HN 0.845 nan 8.250 nan 0.000 0.454 624 M N 2.537 122.097 119.600 -0.066 0.000 2.550 624 M HA 0.396 4.877 4.480 0.002 0.000 0.292 624 M C -1.535 174.725 176.300 -0.067 0.000 1.221 624 M CA -1.231 54.021 55.300 -0.080 0.000 0.873 624 M CB 1.444 33.959 32.600 -0.141 0.000 1.727 624 M HN 0.280 nan 8.290 nan 0.000 0.459 625 L N 2.802 123.988 121.223 -0.060 0.000 2.397 625 L HA 0.411 4.752 4.340 0.002 0.000 0.271 625 L C 0.040 176.878 176.870 -0.053 0.000 1.148 625 L CA 0.538 55.354 54.840 -0.040 0.000 0.825 625 L CB 0.936 42.967 42.059 -0.045 0.000 1.117 625 L HN 0.709 nan 8.230 nan 0.000 0.456 626 K N 4.606 124.988 120.400 -0.030 0.000 2.258 626 K HA 0.135 4.456 4.320 0.002 0.000 0.264 626 K C -1.465 175.112 176.600 -0.039 0.000 1.007 626 K CA -0.992 55.270 56.287 -0.043 0.000 0.941 626 K CB 0.158 32.638 32.500 -0.034 0.000 0.966 626 K HN 0.358 nan 8.250 nan 0.000 0.480 627 P HA -0.225 nan 4.420 nan 0.000 0.218 627 P C 0.652 177.926 177.300 -0.043 0.000 1.146 627 P CA 1.302 64.377 63.100 -0.041 0.000 0.820 627 P CB 0.148 31.827 31.700 -0.035 0.000 0.778 628 S N -2.289 113.391 115.700 -0.033 0.000 2.631 628 S HA 0.332 4.803 4.470 0.002 0.000 0.217 628 S C 0.847 175.383 174.600 -0.106 0.000 0.958 628 S CA -0.275 57.903 58.200 -0.037 0.000 0.920 628 S CB -0.695 62.503 63.200 -0.004 0.000 0.776 628 S HN 0.077 nan 8.310 nan 0.000 0.517 629 A N 1.969 124.722 122.820 -0.113 0.000 2.302 629 A HA 0.620 4.941 4.320 0.002 0.000 0.285 629 A C 0.115 177.422 177.584 -0.461 0.000 1.105 629 A CA -0.677 51.188 52.037 -0.287 0.000 0.816 629 A CB 0.338 19.286 19.000 -0.087 0.000 1.067 629 A HN 0.645 nan 8.150 nan 0.000 0.489 630 H N 1.016 119.933 119.070 -0.255 0.000 2.570 630 H HA 0.251 4.808 4.556 0.002 0.000 0.342 630 H C 0.999 176.227 175.328 -0.166 0.000 1.245 630 H CA -0.612 55.320 56.048 -0.193 0.000 1.318 630 H CB 0.819 30.440 29.762 -0.235 0.000 1.694 630 H HN 0.577 nan 8.280 nan 0.000 0.592 631 L N 1.020 122.254 121.223 0.019 0.000 2.081 631 L HA -0.208 4.133 4.340 0.002 0.000 0.212 631 L C 2.048 178.888 176.870 -0.050 0.000 1.080 631 L CA 1.915 56.740 54.840 -0.025 0.000 0.754 631 L CB -1.025 41.023 42.059 -0.018 0.000 0.893 631 L HN 0.643 nan 8.230 nan 0.000 0.433 632 T N -0.701 113.817 114.554 -0.060 0.000 2.699 632 T HA -0.212 4.139 4.350 0.002 0.000 0.268 632 T C 1.694 176.333 174.700 -0.101 0.000 1.036 632 T CA 1.867 63.917 62.100 -0.083 0.000 1.147 632 T CB -0.199 68.605 68.868 -0.106 0.000 0.862 632 T HN 0.394 nan 8.240 nan 0.000 0.446 633 E N 0.272 120.384 120.200 -0.146 0.000 2.158 633 E HA 0.073 4.424 4.350 0.002 0.000 0.191 633 E C 2.324 178.868 176.600 -0.094 0.000 0.982 633 E CA 0.366 56.680 56.400 -0.143 0.000 0.823 633 E CB -0.096 29.468 29.700 -0.225 0.000 0.766 633 E HN 0.206 nan 8.360 nan 0.000 0.468 634 R N 0.938 121.385 120.500 -0.089 0.000 2.081 634 R HA -0.160 4.181 4.340 0.002 0.000 0.235 634 R C 1.705 177.962 176.300 -0.072 0.000 1.131 634 R CA 1.489 57.543 56.100 -0.076 0.000 0.960 634 R CB -0.028 30.232 30.300 -0.067 0.000 0.856 634 R HN 0.236 nan 8.270 nan 0.000 0.436 635 E N -0.188 119.974 120.200 -0.063 0.000 2.085 635 E HA -0.190 4.161 4.350 0.002 0.000 0.194 635 E C 1.919 178.487 176.600 -0.054 0.000 0.994 635 E CA 1.439 57.807 56.400 -0.053 0.000 0.801 635 E CB -0.128 29.547 29.700 -0.042 0.000 0.743 635 E HN 0.416 nan 8.360 nan 0.000 0.453 636 A N 0.904 123.690 122.820 -0.057 0.000 1.902 636 A HA -0.158 4.163 4.320 0.002 0.000 0.217 636 A C 2.139 179.688 177.584 -0.058 0.000 1.181 636 A CA 1.019 53.025 52.037 -0.052 0.000 0.623 636 A CB -0.471 18.500 19.000 -0.049 0.000 0.818 636 A HN 0.222 nan 8.150 nan 0.000 0.443 637 L N -0.956 120.227 121.223 -0.067 0.000 2.056 637 L HA -0.097 4.244 4.340 0.002 0.000 0.207 637 L C 2.331 179.142 176.870 -0.098 0.000 1.078 637 L CA 1.794 56.587 54.840 -0.079 0.000 0.749 637 L CB -0.504 41.508 42.059 -0.079 0.000 0.901 637 L HN 0.275 nan 8.230 nan 0.000 0.433 638 M N -1.261 118.276 119.600 -0.105 0.000 2.117 638 M HA -0.150 4.331 4.480 0.002 0.000 0.262 638 M C 2.399 178.653 176.300 -0.077 0.000 1.065 638 M CA 1.451 56.674 55.300 -0.128 0.000 1.114 638 M CB -1.370 31.155 32.600 -0.126 0.000 1.361 638 M HN 0.250 nan 8.290 nan 0.000 0.408 639 S N 0.204 115.872 115.700 -0.053 0.000 2.356 639 S HA -0.189 4.282 4.470 0.002 0.000 0.223 639 S C 1.848 176.428 174.600 -0.032 0.000 1.032 639 S CA 1.545 59.726 58.200 -0.031 0.000 1.005 639 S CB -0.275 62.909 63.200 -0.028 0.000 0.867 639 S HN 0.534 nan 8.310 nan 0.000 0.449 640 E N 0.653 120.822 120.200 -0.052 0.000 2.085 640 E HA -0.195 4.156 4.350 0.002 0.000 0.194 640 E C 2.105 178.665 176.600 -0.067 0.000 0.994 640 E CA 1.091 57.455 56.400 -0.060 0.000 0.801 640 E CB -0.194 29.460 29.700 -0.076 0.000 0.743 640 E HN 0.345 nan 8.360 nan 0.000 0.453 641 L N 1.394 122.564 121.223 -0.088 0.000 2.012 641 L HA -0.181 4.160 4.340 0.002 0.000 0.210 641 L C 1.954 178.796 176.870 -0.046 0.000 1.073 641 L CA 1.983 56.754 54.840 -0.116 0.000 0.748 641 L CB -0.292 41.675 42.059 -0.152 0.000 0.891 641 L HN -0.024 nan 8.230 nan 0.000 0.431 642 K N -1.210 119.206 120.400 0.027 0.000 2.097 642 K HA -0.073 4.248 4.320 0.002 0.000 0.205 642 K C 1.951 178.626 176.600 0.125 0.000 1.050 642 K CA 1.309 57.665 56.287 0.114 0.000 0.938 642 K CB -0.274 32.291 32.500 0.108 0.000 0.718 642 K HN 0.243 nan 8.250 nan 0.000 0.442 643 V N 1.773 121.734 119.914 0.078 0.000 2.295 643 V HA -0.236 3.885 4.120 0.002 0.000 0.246 643 V C 2.176 178.368 176.094 0.164 0.000 1.049 643 V CA 1.595 63.974 62.300 0.132 0.000 1.024 643 V CB -0.369 31.490 31.823 0.061 0.000 0.648 643 V HN 0.279 nan 8.190 nan 0.000 0.447 644 L N -0.305 120.947 121.223 0.049 0.000 2.046 644 L HA -0.190 4.151 4.340 0.002 0.000 0.208 644 L C 2.728 179.618 176.870 0.032 0.000 1.077 644 L CA 1.876 56.718 54.840 0.004 0.000 0.747 644 L CB -0.604 41.388 42.059 -0.113 0.000 0.896 644 L HN 0.376 nan 8.230 nan 0.000 0.432 645 S N -0.911 114.812 115.700 0.038 0.000 2.368 645 S HA -0.277 4.194 4.470 0.002 0.000 0.225 645 S C 2.040 176.812 174.600 0.287 0.000 1.030 645 S CA 1.383 59.701 58.200 0.197 0.000 0.999 645 S CB -0.378 63.019 63.200 0.328 0.000 0.844 645 S HN 0.508 nan 8.310 nan 0.000 0.459 646 Y N 1.643 122.034 120.300 0.152 0.000 2.165 646 Y HA -0.093 4.458 4.550 0.001 0.000 0.286 646 Y C 1.904 177.913 175.900 0.181 0.000 1.155 646 Y CA 1.809 59.995 58.100 0.144 0.000 1.164 646 Y CB -0.324 38.192 38.460 0.093 0.000 0.978 646 Y HN 0.239 nan 8.280 nan 0.000 0.513 647 L N 0.181 121.406 121.223 0.003 0.000 2.141 647 L HA 0.027 4.368 4.340 0.002 0.000 0.209 647 L C 1.489 178.520 176.870 0.267 0.000 1.094 647 L CA 0.818 55.676 54.840 0.031 0.000 0.763 647 L CB -1.229 40.934 42.059 0.173 0.000 0.908 647 L HN 0.600 nan 8.230 nan 0.000 0.437 648 G N -0.117 108.810 108.800 0.212 0.000 2.760 648 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 648 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 648 G C -0.707 174.261 174.900 0.113 0.000 1.359 648 G CA -0.681 44.532 45.100 0.187 0.000 0.861 648 G HN 0.202 nan 8.290 nan 0.000 0.541 649 N N 0.793 119.401 118.700 -0.153 0.000 2.408 649 N HA 0.682 5.423 4.740 0.002 0.000 0.280 649 N C -0.451 174.724 175.510 -0.558 0.000 1.002 649 N CA -0.240 52.696 53.050 -0.189 0.000 0.907 649 N CB 1.263 39.708 38.487 -0.071 0.000 1.161 649 N HN 0.631 nan 8.380 nan 0.000 0.488 650 H N 0.126 119.104 119.070 -0.154 0.000 2.928 650 H HA 0.230 4.787 4.556 0.002 0.000 0.371 650 H C 0.874 176.116 175.328 -0.143 0.000 1.186 650 H CA -0.749 55.162 56.048 -0.228 0.000 1.134 650 H CB 1.613 31.104 29.762 -0.453 0.000 1.824 650 H HN 0.306 nan 8.280 nan 0.000 0.554 651 M N 1.297 120.893 119.600 -0.007 0.000 2.202 651 M HA -0.135 4.346 4.480 0.002 0.000 0.262 651 M C 0.180 176.483 176.300 0.005 0.000 1.063 651 M CA 2.001 57.301 55.300 -0.001 0.000 1.097 651 M CB -0.109 32.500 32.600 0.016 0.000 1.382 651 M HN 0.724 nan 8.290 nan 0.000 0.413 652 N N -1.288 117.409 118.700 -0.005 0.000 2.200 652 N HA 0.330 5.071 4.740 0.002 0.000 0.224 652 N C -0.703 174.792 175.510 -0.024 0.000 1.179 652 N CA -0.114 52.928 53.050 -0.013 0.000 0.877 652 N CB 0.060 38.532 38.487 -0.025 0.000 1.072 652 N HN 0.318 nan 8.380 nan 0.000 0.519 653 I N 0.317 120.880 120.570 -0.011 0.000 2.730 653 I HA 0.334 4.505 4.170 0.002 0.000 0.298 653 I C 0.009 176.119 176.117 -0.012 0.000 1.089 653 I CA -1.836 59.463 61.300 -0.002 0.000 1.041 653 I CB 2.531 40.550 38.000 0.031 0.000 1.235 653 I HN -0.137 nan 8.210 nan 0.000 0.423 654 V N 1.691 121.587 119.914 -0.029 0.000 2.720 654 V HA 0.064 4.185 4.120 0.002 0.000 0.307 654 V C 0.110 176.174 176.094 -0.050 0.000 1.071 654 V CA -0.046 62.221 62.300 -0.055 0.000 1.199 654 V CB -0.289 31.483 31.823 -0.085 0.000 0.900 654 V HN 0.745 nan 8.190 nan 0.000 0.494 655 N N 3.128 121.793 118.700 -0.058 0.000 2.422 655 N HA 0.431 5.172 4.740 0.002 0.000 0.266 655 N C -0.628 174.822 175.510 -0.101 0.000 1.007 655 N CA -0.758 52.258 53.050 -0.057 0.000 0.941 655 N CB 1.799 40.264 38.487 -0.038 0.000 1.115 655 N HN 0.740 nan 8.380 nan 0.000 0.492 656 L N 3.805 124.931 121.223 -0.162 0.000 2.416 656 L HA 0.143 4.484 4.340 0.002 0.000 0.272 656 L C 0.340 177.053 176.870 -0.261 0.000 1.161 656 L CA 0.567 55.206 54.840 -0.334 0.000 0.845 656 L CB 0.507 42.189 42.059 -0.627 0.000 1.119 656 L HN 0.611 nan 8.230 nan 0.000 0.464 657 L N 4.138 125.245 121.223 -0.193 0.000 2.685 657 L HA 0.553 4.894 4.340 0.002 0.000 0.235 657 L C 0.841 177.822 176.870 0.184 0.000 1.070 657 L CA 0.336 55.199 54.840 0.038 0.000 0.888 657 L CB 0.313 42.335 42.059 -0.062 0.000 1.203 657 L HN 0.831 nan 8.230 nan 0.000 0.499 658 G N -0.253 108.563 108.800 0.027 0.000 2.320 658 G HA2 0.628 4.589 3.960 0.002 0.000 0.296 658 G HA3 0.628 4.589 3.960 0.002 0.000 0.296 658 G C -2.218 172.743 174.900 0.101 0.000 1.306 658 G CA 0.133 45.372 45.100 0.231 0.000 0.836 658 G HN 0.085 nan 8.290 nan 0.000 0.517 659 A N -1.670 121.296 122.820 0.244 0.000 2.606 659 A HA 0.698 5.019 4.320 0.002 0.000 0.293 659 A C -1.074 176.643 177.584 0.221 0.000 1.082 659 A CA -0.288 51.845 52.037 0.160 0.000 0.685 659 A CB 1.232 20.293 19.000 0.101 0.000 1.284 659 A HN 1.738 nan 8.150 nan 0.000 0.408 660 C N 1.833 121.220 119.300 0.143 0.000 2.386 660 C HA 0.579 5.040 4.460 0.002 0.000 0.318 660 C C 1.442 176.459 174.990 0.044 0.000 1.128 660 C CA 0.207 59.305 59.018 0.135 0.000 1.438 660 C CB -0.200 27.642 27.740 0.170 0.000 1.987 660 C HN 0.975 nan 8.230 nan 0.000 0.426 661 T N -1.378 113.181 114.554 0.008 0.000 3.001 661 T HA 0.311 4.662 4.350 0.002 0.000 0.251 661 T C 0.325 175.004 174.700 -0.035 0.000 1.040 661 T CA 0.238 62.293 62.100 -0.075 0.000 0.985 661 T CB -0.007 68.726 68.868 -0.226 0.000 1.011 661 T HN 0.713 nan 8.240 nan 0.000 0.509 662 I N -3.387 117.186 120.570 0.006 0.000 2.934 662 I HA 0.810 4.981 4.170 0.002 0.000 0.306 662 I C 0.899 177.030 176.117 0.024 0.000 1.110 662 I CA -0.991 60.317 61.300 0.014 0.000 1.019 662 I CB 1.580 39.594 38.000 0.024 0.000 1.227 662 I HN 0.135 nan 8.210 nan 0.000 0.434 663 G N 1.721 110.533 108.800 0.020 0.000 2.198 663 G HA2 0.235 4.196 3.960 0.002 0.000 0.260 663 G HA3 0.235 4.196 3.960 0.002 0.000 0.260 663 G C 0.318 175.234 174.900 0.027 0.000 1.025 663 G CA 0.269 45.383 45.100 0.022 0.000 0.769 663 G HN 2.101 nan 8.290 nan 0.000 0.507 664 G N -1.730 107.084 108.800 0.023 0.000 2.341 664 G HA2 0.583 4.545 3.960 0.002 0.000 0.293 664 G HA3 0.583 4.545 3.960 0.002 0.000 0.293 664 G C -3.048 171.858 174.900 0.011 0.000 1.298 664 G CA -0.019 45.096 45.100 0.025 0.000 0.868 664 G HN 0.466 nan 8.290 nan 0.000 0.540 665 P HA 0.319 nan 4.420 nan 0.000 0.265 665 P C 0.195 177.485 177.300 -0.016 0.000 1.193 665 P CA 0.226 63.312 63.100 -0.022 0.000 0.765 665 P CB 0.468 32.138 31.700 -0.049 0.000 0.823 666 T N 4.120 118.653 114.554 -0.035 0.000 2.853 666 T HA 0.273 4.624 4.350 0.002 0.000 0.298 666 T C 0.157 174.834 174.700 -0.039 0.000 0.978 666 T CA 0.234 62.306 62.100 -0.046 0.000 1.152 666 T CB -0.376 68.447 68.868 -0.075 0.000 0.914 666 T HN 0.166 nan 8.240 nan 0.000 0.539 667 L N 3.281 124.496 121.223 -0.014 0.000 2.381 667 L HA 0.719 5.060 4.340 0.002 0.000 0.268 667 L C -0.661 176.204 176.870 -0.009 0.000 0.997 667 L CA -1.277 53.569 54.840 0.011 0.000 0.818 667 L CB 2.043 44.164 42.059 0.103 0.000 1.310 667 L HN 0.274 nan 8.230 nan 0.000 0.416 668 V N 3.531 123.425 119.914 -0.034 0.000 2.448 668 V HA 0.501 4.622 4.120 0.002 0.000 0.295 668 V C -0.145 175.911 176.094 -0.063 0.000 1.025 668 V CA -0.336 61.921 62.300 -0.072 0.000 0.859 668 V CB 2.137 33.889 31.823 -0.117 0.000 0.988 668 V HN 0.505 nan 8.190 nan 0.000 0.431 669 I N 4.777 125.298 120.570 -0.081 0.000 2.378 669 I HA 0.624 4.795 4.170 0.002 0.000 0.291 669 I C 0.443 176.481 176.117 -0.131 0.000 0.992 669 I CA -0.105 61.141 61.300 -0.090 0.000 1.154 669 I CB 1.963 39.892 38.000 -0.118 0.000 1.315 669 I HN 0.786 nan 8.210 nan 0.000 0.448 670 T N 1.055 115.544 114.554 -0.108 0.000 2.858 670 T HA 0.447 4.799 4.350 0.002 0.000 0.285 670 T C -0.306 174.354 174.700 -0.067 0.000 1.052 670 T CA -1.004 61.031 62.100 -0.108 0.000 1.009 670 T CB 1.454 70.251 68.868 -0.119 0.000 1.241 670 T HN 0.658 nan 8.240 nan 0.000 0.542 671 E N 0.135 120.302 120.200 -0.055 0.000 2.436 671 E HA 0.080 4.431 4.350 0.002 0.000 0.262 671 E C -1.141 175.470 176.600 0.018 0.000 1.063 671 E CA -0.728 55.663 56.400 -0.015 0.000 0.944 671 E CB 0.243 29.930 29.700 -0.021 0.000 0.950 671 E HN 0.673 nan 8.360 nan 0.000 0.444 672 Y N 1.363 121.620 120.300 -0.072 0.000 2.323 672 Y HA 0.338 4.889 4.550 0.002 0.000 0.331 672 Y C -1.021 174.833 175.900 -0.077 0.000 1.092 672 Y CA -0.988 57.068 58.100 -0.073 0.000 1.150 672 Y CB 1.164 39.584 38.460 -0.066 0.000 1.200 672 Y HN 0.570 nan 8.280 nan 0.000 0.472 673 C N 6.620 125.455 119.300 -0.775 0.000 2.239 673 C HA 0.165 4.626 4.460 0.002 0.000 0.323 673 C C 1.655 176.128 174.990 -0.862 0.000 1.205 673 C CA -1.089 57.569 59.018 -0.599 0.000 1.584 673 C CB -1.207 26.314 27.740 -0.365 0.000 2.201 673 C HN 1.166 nan 8.230 nan 0.000 0.475 674 C N 1.093 119.962 119.300 -0.718 0.000 2.419 674 C HA -0.087 4.374 4.460 0.002 0.000 0.283 674 C C 1.525 176.158 174.990 -0.595 0.000 1.373 674 C CA 0.743 59.370 59.018 -0.651 0.000 1.781 674 C CB -1.646 25.608 27.740 -0.809 0.000 1.886 674 C HN 0.836 nan 8.230 nan 0.000 0.520 675 Y N 2.189 122.318 120.300 -0.286 0.000 2.457 675 Y HA 0.444 4.995 4.550 0.002 0.000 0.263 675 Y C 1.889 177.716 175.900 -0.121 0.000 1.164 675 Y CA 0.331 58.330 58.100 -0.169 0.000 1.274 675 Y CB -0.726 37.546 38.460 -0.315 0.000 1.097 675 Y HN 0.640 nan 8.280 nan 0.000 0.523 676 G N 1.162 109.901 108.800 -0.102 0.000 2.562 676 G HA2 -0.335 3.626 3.960 0.002 0.000 0.250 676 G HA3 -0.335 3.626 3.960 0.002 0.000 0.250 676 G C -0.558 174.338 174.900 -0.007 0.000 1.269 676 G CA -0.259 44.808 45.100 -0.055 0.000 0.919 676 G HN 0.511 nan 8.290 nan 0.000 0.574 677 D N -0.177 120.266 120.400 0.072 0.000 2.389 677 D HA 0.390 5.031 4.640 0.002 0.000 0.247 677 D C 1.504 177.850 176.300 0.077 0.000 1.128 677 D CA -0.140 53.913 54.000 0.089 0.000 0.884 677 D CB 1.123 41.998 40.800 0.124 0.000 1.194 677 D HN 0.681 nan 8.370 nan 0.000 0.441 678 L N 3.192 124.435 121.223 0.033 0.000 2.083 678 L HA -0.045 4.296 4.340 0.002 0.000 0.209 678 L C 1.717 178.670 176.870 0.137 0.000 1.083 678 L CA 1.364 56.218 54.840 0.024 0.000 0.752 678 L CB -0.788 41.242 42.059 -0.050 0.000 0.899 678 L HN 0.737 nan 8.230 nan 0.000 0.433 679 L N -0.142 121.154 121.223 0.122 0.000 1.994 679 L HA -0.203 4.138 4.340 0.002 0.000 0.208 679 L C 2.279 179.213 176.870 0.107 0.000 1.071 679 L CA 1.775 56.688 54.840 0.122 0.000 0.745 679 L CB -1.036 41.083 42.059 0.100 0.000 0.892 679 L HN 0.349 nan 8.230 nan 0.000 0.431 680 N N -0.788 117.972 118.700 0.100 0.000 2.166 680 N HA -0.249 4.492 4.740 0.002 0.000 0.186 680 N C 1.888 177.466 175.510 0.114 0.000 1.019 680 N CA 1.741 54.845 53.050 0.091 0.000 0.856 680 N CB -0.524 38.014 38.487 0.086 0.000 0.993 680 N HN 0.463 nan 8.380 nan 0.000 0.426 681 F N 1.792 121.748 119.950 0.010 0.000 2.095 681 F HA -0.119 4.409 4.527 0.002 0.000 0.298 681 F C 2.165 177.970 175.800 0.008 0.000 1.104 681 F CA 1.154 59.156 58.000 0.004 0.000 1.232 681 F CB -0.291 38.691 39.000 -0.029 0.000 0.987 681 F HN -0.067 nan 8.300 nan 0.000 0.475 682 L N -0.022 121.273 121.223 0.120 0.000 2.012 682 L HA -0.231 4.110 4.340 0.002 0.000 0.210 682 L C 2.637 179.457 176.870 -0.084 0.000 1.073 682 L CA 1.608 56.453 54.840 0.008 0.000 0.748 682 L CB -0.685 41.413 42.059 0.064 0.000 0.891 682 L HN 0.056 nan 8.230 nan 0.000 0.431 683 R N -0.482 119.996 120.500 -0.037 0.000 2.096 683 R HA -0.173 4.168 4.340 0.002 0.000 0.235 683 R C 2.443 178.701 176.300 -0.071 0.000 1.127 683 R CA 1.355 57.432 56.100 -0.038 0.000 0.968 683 R CB -0.298 30.003 30.300 0.002 0.000 0.861 683 R HN 0.262 nan 8.270 nan 0.000 0.440 684 R N 0.985 121.423 120.500 -0.103 0.000 2.092 684 R HA -0.054 4.287 4.340 0.002 0.000 0.231 684 R C 1.145 177.334 176.300 -0.184 0.000 1.119 684 R CA 1.250 57.276 56.100 -0.124 0.000 0.970 684 R CB 0.236 30.465 30.300 -0.119 0.000 0.864 684 R HN -0.015 nan 8.270 nan 0.000 0.440 685 K N 0.139 120.360 120.400 -0.298 0.000 2.387 685 K HA 0.018 4.339 4.320 0.002 0.000 0.198 685 K C 1.493 178.008 176.600 -0.141 0.000 1.022 685 K CA -0.098 56.013 56.287 -0.294 0.000 1.128 685 K CB 0.343 32.507 32.500 -0.559 0.000 0.853 685 K HN 0.184 nan 8.250 nan 0.000 0.523 686 R N 1.662 122.095 120.500 -0.112 0.000 2.103 686 R HA -0.171 4.170 4.340 0.002 0.000 0.242 686 R C 0.984 177.278 176.300 -0.010 0.000 1.142 686 R CA 1.933 57.990 56.100 -0.072 0.000 0.960 686 R CB 0.110 30.369 30.300 -0.067 0.000 0.858 686 R HN 0.121 nan 8.270 nan 0.000 0.439 687 D N -0.237 120.154 120.400 -0.016 0.000 2.117 687 D HA -0.130 4.511 4.640 0.002 0.000 0.198 687 D C 1.865 178.174 176.300 0.014 0.000 0.982 687 D CA 1.711 55.714 54.000 0.005 0.000 0.828 687 D CB -0.358 40.436 40.800 -0.010 0.000 0.967 687 D HN 0.333 nan 8.370 nan 0.000 0.464 688 S N -0.234 115.462 115.700 -0.008 0.000 2.500 688 S HA -0.139 4.332 4.470 0.002 0.000 0.239 688 S C 0.905 175.497 174.600 -0.013 0.000 0.989 688 S CA -0.134 58.053 58.200 -0.022 0.000 0.951 688 S CB -0.708 62.461 63.200 -0.050 0.000 0.759 688 S HN 0.141 nan 8.310 nan 0.000 0.523 763 A N 0.623 123.425 122.820 -0.030 0.000 2.406 763 A HA 0.506 4.827 4.320 0.002 0.000 0.243 763 A C -0.807 176.749 177.584 -0.047 0.000 1.082 763 A CA 0.052 52.057 52.037 -0.053 0.000 0.786 763 A CB 0.270 19.219 19.000 -0.085 0.000 1.029 763 A HN 0.473 nan 8.150 nan 0.000 0.495 764 L N 1.775 122.979 121.223 -0.032 0.000 2.312 764 L HA 0.507 4.848 4.340 0.002 0.000 0.281 764 L C -0.188 176.606 176.870 -0.128 0.000 1.070 764 L CA 0.242 55.098 54.840 0.027 0.000 0.805 764 L CB 1.087 43.239 42.059 0.155 0.000 1.174 764 L HN 0.917 nan 8.230 nan 0.000 0.434 765 D N 2.161 122.459 120.400 -0.168 0.000 2.714 765 D HA 0.169 4.810 4.640 0.002 0.000 0.278 765 D C 0.578 176.811 176.300 -0.112 0.000 1.102 765 D CA -0.700 53.046 54.000 -0.423 0.000 1.108 765 D CB 0.309 40.906 40.800 -0.338 0.000 1.444 765 D HN 0.303 nan 8.370 nan 0.000 0.568 766 L N 0.025 121.177 121.223 -0.119 0.000 2.042 766 L HA -0.094 4.247 4.340 0.002 0.000 0.210 766 L C 1.773 178.667 176.870 0.039 0.000 1.076 766 L CA 1.971 56.882 54.840 0.118 0.000 0.749 766 L CB -0.768 41.359 42.059 0.114 0.000 0.893 766 L HN 0.422 nan 8.230 nan 0.000 0.432 767 E N -0.232 119.942 120.200 -0.044 0.000 2.150 767 E HA -0.192 4.159 4.350 0.002 0.000 0.193 767 E C 1.867 178.369 176.600 -0.163 0.000 0.985 767 E CA 1.171 57.531 56.400 -0.066 0.000 0.814 767 E CB -0.286 29.375 29.700 -0.066 0.000 0.752 767 E HN 0.637 nan 8.360 nan 0.000 0.466 768 D N 0.845 121.096 120.400 -0.250 0.000 2.104 768 D HA -0.144 4.497 4.640 0.002 0.000 0.194 768 D C 2.240 177.992 176.300 -0.913 0.000 0.994 768 D CA 0.804 54.458 54.000 -0.576 0.000 0.830 768 D CB -0.175 40.347 40.800 -0.464 0.000 0.959 768 D HN 0.198 nan 8.370 nan 0.000 0.452 769 L N 0.485 121.407 121.223 -0.501 0.000 2.046 769 L HA -0.149 4.192 4.340 0.002 0.000 0.208 769 L C 2.716 179.431 176.870 -0.258 0.000 1.077 769 L CA 0.659 55.205 54.840 -0.490 0.000 0.747 769 L CB -0.479 41.228 42.059 -0.588 0.000 0.896 769 L HN 0.030 nan 8.230 nan 0.000 0.432 770 L N -0.860 120.351 121.223 -0.020 0.000 2.046 770 L HA -0.219 4.122 4.340 0.002 0.000 0.208 770 L C 2.897 179.857 176.870 0.150 0.000 1.077 770 L CA 1.321 56.265 54.840 0.173 0.000 0.747 770 L CB -0.551 41.602 42.059 0.157 0.000 0.896 770 L HN 0.240 nan 8.230 nan 0.000 0.432 771 S N -0.173 115.527 115.700 -0.000 0.000 2.359 771 S HA -0.185 4.286 4.470 0.002 0.000 0.224 771 S C 1.997 176.785 174.600 0.313 0.000 1.035 771 S CA 1.402 59.656 58.200 0.091 0.000 1.018 771 S CB -0.363 62.811 63.200 -0.044 0.000 0.876 771 S HN 0.356 nan 8.310 nan 0.000 0.448 772 F N 1.248 121.297 119.950 0.165 0.000 2.134 772 F HA -0.094 4.434 4.527 0.002 0.000 0.299 772 F C 2.911 178.910 175.800 0.331 0.000 1.097 772 F CA 0.743 58.864 58.000 0.201 0.000 1.264 772 F CB -0.505 38.581 39.000 0.142 0.000 1.001 772 F HN 0.222 nan 8.300 nan 0.000 0.479 773 S N -0.355 115.648 115.700 0.505 0.000 2.368 773 S HA -0.262 4.209 4.470 0.002 0.000 0.225 773 S C 1.684 176.630 174.600 0.577 0.000 1.030 773 S CA 1.371 59.923 58.200 0.586 0.000 0.999 773 S CB -0.722 62.783 63.200 0.510 0.000 0.844 773 S HN 0.450 nan 8.310 nan 0.000 0.459 774 Y N 2.175 122.679 120.300 0.340 0.000 2.145 774 Y HA -0.193 4.358 4.550 0.002 0.000 0.286 774 Y C 2.473 178.502 175.900 0.215 0.000 1.145 774 Y CA 1.721 59.971 58.100 0.251 0.000 1.148 774 Y CB -0.398 38.168 38.460 0.177 0.000 0.981 774 Y HN 0.238 nan 8.280 nan 0.000 0.507 775 Q N -0.790 119.177 119.800 0.279 0.000 2.119 775 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 775 Q C 2.299 178.317 176.000 0.030 0.000 0.972 775 Q CA 1.713 57.594 55.803 0.129 0.000 0.847 775 Q CB -0.158 28.727 28.738 0.245 0.000 0.903 775 Q HN 0.403 nan 8.270 nan 0.000 0.433 776 V N 0.859 120.854 119.914 0.135 0.000 2.358 776 V HA -0.240 3.881 4.120 0.002 0.000 0.246 776 V C 2.256 178.303 176.094 -0.079 0.000 1.047 776 V CA 1.751 64.075 62.300 0.040 0.000 1.035 776 V CB -0.874 30.983 31.823 0.057 0.000 0.658 776 V HN 0.372 nan 8.190 nan 0.000 0.452 777 A N -0.010 122.803 122.820 -0.011 0.000 1.933 777 A HA -0.264 4.057 4.320 0.002 0.000 0.218 777 A C 2.227 179.633 177.584 -0.295 0.000 1.175 777 A CA 2.290 54.166 52.037 -0.268 0.000 0.628 777 A CB -0.453 18.475 19.000 -0.120 0.000 0.814 777 A HN 0.477 nan 8.150 nan 0.000 0.444 778 K N -0.265 119.950 120.400 -0.307 0.000 2.026 778 K HA -0.036 4.285 4.320 0.002 0.000 0.208 778 K C 1.965 178.466 176.600 -0.165 0.000 1.048 778 K CA 1.672 57.792 56.287 -0.279 0.000 0.929 778 K CB -0.862 31.410 32.500 -0.378 0.000 0.713 778 K HN 0.312 nan 8.250 nan 0.000 0.439 779 G N 0.275 108.979 108.800 -0.160 0.000 2.418 779 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 779 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 779 G C 1.378 176.192 174.900 -0.144 0.000 1.158 779 G CA 0.957 45.992 45.100 -0.109 0.000 0.771 779 G HN 0.180 nan 8.290 nan 0.000 0.545 780 M N 1.053 120.426 119.600 -0.379 0.000 2.200 780 M HA 0.150 4.631 4.480 0.002 0.000 0.265 780 M C 2.993 179.032 176.300 -0.434 0.000 1.066 780 M CA 0.997 55.903 55.300 -0.656 0.000 1.127 780 M CB -1.158 30.417 32.600 -1.709 0.000 1.379 780 M HN 0.313 nan 8.290 nan 0.000 0.420 781 A N -0.397 122.265 122.820 -0.264 0.000 1.908 781 A HA -0.211 4.110 4.320 0.002 0.000 0.218 781 A C 2.160 179.744 177.584 0.002 0.000 1.181 781 A CA 1.405 53.442 52.037 0.001 0.000 0.627 781 A CB -1.094 17.923 19.000 0.029 0.000 0.818 781 A HN 0.437 nan 8.150 nan 0.000 0.445 782 F N -0.249 119.617 119.950 -0.139 0.000 2.134 782 F HA -0.125 4.403 4.527 0.002 0.000 0.299 782 F C 1.898 177.630 175.800 -0.112 0.000 1.097 782 F CA 1.650 59.555 58.000 -0.159 0.000 1.264 782 F CB -0.178 38.660 39.000 -0.270 0.000 1.001 782 F HN 0.201 nan 8.300 nan 0.000 0.479 783 L N 0.676 121.864 121.223 -0.058 0.000 2.012 783 L HA -0.174 4.167 4.340 0.002 0.000 0.210 783 L C 2.544 179.423 176.870 0.015 0.000 1.073 783 L CA 2.107 56.925 54.840 -0.037 0.000 0.748 783 L CB -1.229 40.862 42.059 0.054 0.000 0.891 783 L HN 0.199 nan 8.230 nan 0.000 0.431 784 A N -1.401 121.474 122.820 0.091 0.000 1.933 784 A HA -0.208 4.113 4.320 0.002 0.000 0.218 784 A C 2.486 180.032 177.584 -0.063 0.000 1.175 784 A CA 1.824 53.976 52.037 0.192 0.000 0.628 784 A CB -1.017 18.126 19.000 0.238 0.000 0.814 784 A HN 0.624 nan 8.150 nan 0.000 0.444 785 S N -0.496 115.102 115.700 -0.171 0.000 2.419 785 S HA -0.096 4.375 4.470 0.002 0.000 0.233 785 S C 1.477 175.922 174.600 -0.259 0.000 1.016 785 S CA 1.285 59.342 58.200 -0.239 0.000 0.974 785 S CB -0.195 62.837 63.200 -0.281 0.000 0.786 785 S HN 0.418 nan 8.310 nan 0.000 0.492 786 K N 1.228 121.436 120.400 -0.320 0.000 2.458 786 K HA 0.215 4.536 4.320 0.002 0.000 0.194 786 K C 0.221 176.911 176.600 0.149 0.000 1.024 786 K CA 0.140 56.332 56.287 -0.159 0.000 1.108 786 K CB -0.763 31.531 32.500 -0.343 0.000 0.846 786 K HN 0.562 nan 8.250 nan 0.000 0.518 787 N N 0.035 118.833 118.700 0.163 0.000 2.754 787 N HA -0.192 4.549 4.740 0.002 0.000 0.248 787 N C -1.075 174.700 175.510 0.443 0.000 1.093 787 N CA 0.550 53.832 53.050 0.388 0.000 0.699 787 N CB -1.182 37.471 38.487 0.277 0.000 1.016 787 N HN 0.301 nan 8.380 nan 0.000 0.552 788 C N 0.533 120.066 119.300 0.388 0.000 2.456 788 C HA 0.788 5.249 4.460 0.002 0.000 0.325 788 C C 0.010 175.086 174.990 0.144 0.000 1.217 788 C CA -0.853 58.293 59.018 0.214 0.000 1.687 788 C CB 0.394 28.243 27.740 0.182 0.000 2.270 788 C HN 0.330 nan 8.230 nan 0.000 0.499 789 I N 5.631 126.193 120.570 -0.013 0.000 2.433 789 I HA 0.291 4.462 4.170 0.002 0.000 0.292 789 I C 1.152 177.293 176.117 0.040 0.000 1.001 789 I CA -0.438 60.837 61.300 -0.041 0.000 1.119 789 I CB 1.466 39.341 38.000 -0.209 0.000 1.289 789 I HN 0.805 nan 8.210 nan 0.000 0.438 790 H N 6.443 125.541 119.070 0.046 0.000 2.307 790 H HA 0.054 4.611 4.556 0.002 0.000 0.303 790 H C 1.077 176.411 175.328 0.011 0.000 1.073 790 H CA 1.982 58.053 56.048 0.039 0.000 1.338 790 H CB 0.472 30.272 29.762 0.063 0.000 1.389 790 H HN 0.625 nan 8.280 nan 0.000 0.503 791 R N -1.079 119.585 120.500 0.272 0.000 3.590 791 R HA -0.167 4.174 4.340 0.002 0.000 0.463 791 R C -0.345 176.108 176.300 0.254 0.000 0.657 791 R CA 1.334 57.522 56.100 0.146 0.000 1.512 791 R CB -1.465 28.680 30.300 -0.259 0.000 2.154 791 R HN 0.335 nan 8.270 nan 0.000 0.409 792 D N 0.441 121.111 120.400 0.450 0.000 2.992 792 D HA 0.161 4.802 4.640 0.002 0.000 0.372 792 D C -1.078 175.236 176.300 0.023 0.000 1.374 792 D CA -0.404 53.753 54.000 0.261 0.000 0.769 792 D CB 0.333 41.285 40.800 0.254 0.000 1.215 792 D HN 0.042 nan 8.370 nan 0.000 0.473 793 L N 1.591 122.757 121.223 -0.096 0.000 2.410 793 L HA 0.641 4.982 4.340 0.002 0.000 0.273 793 L C -0.506 176.336 176.870 -0.045 0.000 1.144 793 L CA 0.336 54.996 54.840 -0.300 0.000 0.863 793 L CB 0.499 42.491 42.059 -0.112 0.000 1.140 793 L HN 0.222 nan 8.230 nan 0.000 0.463 794 A N 3.833 126.579 122.820 -0.123 0.000 2.583 794 A HA 0.635 4.956 4.320 0.002 0.000 0.292 794 A C 0.436 178.073 177.584 0.089 0.000 1.045 794 A CA -0.178 51.851 52.037 -0.013 0.000 0.672 794 A CB 0.087 18.679 19.000 -0.680 0.000 1.283 794 A HN 1.135 nan 8.150 nan 0.000 0.419 795 A N 0.835 123.905 122.820 0.416 0.000 1.986 795 A HA -0.177 4.144 4.320 0.002 0.000 0.220 795 A C 1.917 179.585 177.584 0.139 0.000 1.171 795 A CA 2.156 54.429 52.037 0.394 0.000 0.640 795 A CB -0.648 18.612 19.000 0.435 0.000 0.811 795 A HN 1.177 nan 8.150 nan 0.000 0.451 796 R N -1.091 119.429 120.500 0.033 0.000 2.237 796 R HA -0.002 4.339 4.340 0.002 0.000 0.219 796 R C 0.384 176.670 176.300 -0.023 0.000 1.080 796 R CA 1.432 57.497 56.100 -0.057 0.000 0.995 796 R CB -0.394 29.809 30.300 -0.163 0.000 0.875 796 R HN 0.301 nan 8.270 nan 0.000 0.462 797 N N 0.591 119.304 118.700 0.022 0.000 2.273 797 N HA 0.187 4.928 4.740 0.002 0.000 0.231 797 N C -0.856 174.699 175.510 0.074 0.000 1.134 797 N CA 0.063 53.197 53.050 0.140 0.000 0.856 797 N CB 0.627 39.190 38.487 0.125 0.000 1.068 797 N HN 0.134 nan 8.380 nan 0.000 0.510 798 I N 1.416 122.005 120.570 0.031 0.000 2.474 798 I HA 0.397 4.568 4.170 0.002 0.000 0.294 798 I C 0.229 176.341 176.117 -0.009 0.000 1.005 798 I CA -0.602 60.678 61.300 -0.033 0.000 1.113 798 I CB 1.737 39.674 38.000 -0.106 0.000 1.289 798 I HN -0.246 nan 8.210 nan 0.000 0.436 799 L N 5.321 126.513 121.223 -0.051 0.000 2.332 799 L HA 0.622 4.963 4.340 0.002 0.000 0.269 799 L C -0.779 175.992 176.870 -0.165 0.000 1.016 799 L CA -1.036 53.752 54.840 -0.086 0.000 0.809 799 L CB 2.159 44.158 42.059 -0.100 0.000 1.280 799 L HN 0.315 nan 8.230 nan 0.000 0.447 800 L N 0.308 121.411 121.223 -0.200 0.000 2.385 800 L HA 0.692 5.034 4.340 0.002 0.000 0.273 800 L C -0.326 176.468 176.870 -0.126 0.000 0.990 800 L CA 0.355 55.049 54.840 -0.244 0.000 0.821 800 L CB 2.045 43.802 42.059 -0.503 0.000 1.279 800 L HN 0.655 nan 8.230 nan 0.000 0.412 801 T N 1.322 115.840 114.554 -0.060 0.000 2.645 801 T HA 0.446 4.797 4.350 0.002 0.000 0.273 801 T C -0.724 173.988 174.700 0.019 0.000 0.960 801 T CA -0.575 61.448 62.100 -0.129 0.000 1.051 801 T CB 0.526 69.311 68.868 -0.137 0.000 1.366 801 T HN 0.553 nan 8.240 nan 0.000 0.536 802 H N 0.299 119.368 119.070 -0.002 0.000 3.173 802 H HA 0.132 4.689 4.556 0.002 0.000 0.311 802 H C 1.496 176.909 175.328 0.142 0.000 0.972 802 H CA 2.039 58.133 56.048 0.077 0.000 1.384 802 H CB -0.133 29.633 29.762 0.007 0.000 1.349 802 H HN 1.058 nan 8.280 nan 0.000 0.582 803 G N 3.357 112.345 108.800 0.313 0.000 2.143 803 G HA2 -0.390 3.571 3.960 0.002 0.000 0.248 803 G HA3 -0.390 3.571 3.960 0.002 0.000 0.248 803 G C 0.581 175.582 174.900 0.168 0.000 0.991 803 G CA 0.306 45.528 45.100 0.203 0.000 0.689 803 G HN 0.843 nan 8.290 nan 0.000 0.522 804 R N -1.756 118.848 120.500 0.175 0.000 3.422 804 R HA -0.161 4.180 4.340 0.002 0.000 0.267 804 R C 0.388 176.794 176.300 0.177 0.000 1.074 804 R CA 1.064 57.237 56.100 0.121 0.000 0.718 804 R CB -1.537 28.863 30.300 0.166 0.000 1.157 804 R HN 0.440 nan 8.270 nan 0.000 0.440 805 I N 1.472 122.111 120.570 0.115 0.000 2.342 805 I HA 0.087 4.258 4.170 0.002 0.000 0.291 805 I C 1.517 177.638 176.117 0.008 0.000 1.010 805 I CA 0.125 61.482 61.300 0.094 0.000 1.308 805 I CB 1.250 39.300 38.000 0.084 0.000 1.400 805 I HN 0.138 nan 8.210 nan 0.000 0.488 806 T N 4.761 119.321 114.554 0.010 0.000 2.909 806 T HA 0.482 4.833 4.350 0.002 0.000 0.286 806 T C -0.087 174.584 174.700 -0.048 0.000 1.002 806 T CA -0.895 61.159 62.100 -0.078 0.000 1.074 806 T CB 1.735 70.558 68.868 -0.075 0.000 0.984 806 T HN 0.328 nan 8.240 nan 0.000 0.495 807 K N 2.857 123.211 120.400 -0.076 0.000 2.502 807 K HA 0.405 4.726 4.320 0.002 0.000 0.254 807 K C -0.383 176.182 176.600 -0.058 0.000 0.947 807 K CA -0.555 55.697 56.287 -0.059 0.000 0.834 807 K CB 2.122 34.582 32.500 -0.067 0.000 1.112 807 K HN 0.693 nan 8.250 nan 0.000 0.427 808 I N 3.304 123.848 120.570 -0.045 0.000 2.618 808 I HA -0.043 4.128 4.170 0.002 0.000 0.284 808 I C 1.067 177.200 176.117 0.026 0.000 1.146 808 I CA -0.004 61.284 61.300 -0.020 0.000 1.425 808 I CB 0.174 38.169 38.000 -0.008 0.000 1.383 808 I HN 0.687 nan 8.210 nan 0.000 0.562 809 C N 3.225 122.568 119.300 0.072 0.000 3.256 809 C HA 0.800 5.262 4.460 0.002 0.000 0.361 809 C C -0.835 174.267 174.990 0.188 0.000 1.665 809 C CA -0.653 58.399 59.018 0.056 0.000 1.445 809 C CB 1.788 29.497 27.740 -0.051 0.000 2.144 809 C HN 0.779 nan 8.230 nan 0.000 0.448 810 D N -1.110 119.334 120.400 0.072 0.000 2.354 810 D HA 0.383 5.024 4.640 0.002 0.000 0.230 810 D C -0.137 176.211 176.300 0.080 0.000 1.361 810 D CA -0.516 53.554 54.000 0.117 0.000 0.992 810 D CB 0.458 41.193 40.800 -0.108 0.000 1.409 810 D HN 0.472 nan 8.370 nan 0.000 0.573 811 F N 2.438 122.390 119.950 0.002 0.000 2.216 811 F HA 0.061 4.589 4.527 0.002 0.000 0.300 811 F C 2.274 178.049 175.800 -0.041 0.000 1.085 811 F CA 1.409 59.395 58.000 -0.022 0.000 1.326 811 F CB -0.094 38.892 39.000 -0.023 0.000 1.027 811 F HN 0.640 nan 8.300 nan 0.000 0.497 812 G N 1.006 109.884 108.800 0.130 0.000 2.660 812 G HA2 -0.403 3.558 3.960 0.002 0.000 0.321 812 G HA3 -0.403 3.558 3.960 0.002 0.000 0.321 812 G C 1.026 175.943 174.900 0.029 0.000 1.246 812 G CA 0.603 45.725 45.100 0.037 0.000 1.000 812 G HN 0.274 nan 8.290 nan 0.000 0.550 813 L N 1.168 122.405 121.223 0.022 0.000 2.261 813 L HA 0.063 4.404 4.340 0.002 0.000 0.216 813 L C 3.022 179.915 176.870 0.037 0.000 1.114 813 L CA 1.567 56.431 54.840 0.041 0.000 0.777 813 L CB -0.420 41.667 42.059 0.047 0.000 0.910 813 L HN 0.697 nan 8.230 nan 0.000 0.440 814 A N -0.578 122.279 122.820 0.062 0.000 2.415 814 A HA 0.118 4.439 4.320 0.002 0.000 0.248 814 A C 0.864 178.546 177.584 0.163 0.000 1.299 814 A CA -0.210 51.887 52.037 0.099 0.000 0.899 814 A CB -0.159 18.897 19.000 0.092 0.000 0.997 814 A HN 0.235 nan 8.150 nan 0.000 0.506 815 R N 0.277 120.815 120.500 0.063 0.000 2.514 815 R HA 0.284 4.625 4.340 0.002 0.000 0.301 815 R C -1.390 174.821 176.300 -0.147 0.000 0.962 815 R CA -0.583 55.478 56.100 -0.065 0.000 0.882 815 R CB 0.851 31.051 30.300 -0.166 0.000 1.143 815 R HN 0.093 nan 8.270 nan 0.000 0.452 816 D N 5.214 125.526 120.400 -0.147 0.000 2.608 816 D HA 0.031 4.672 4.640 0.002 0.000 0.224 816 D C 1.423 177.607 176.300 -0.192 0.000 1.123 816 D CA -0.242 53.670 54.000 -0.148 0.000 1.030 816 D CB 0.021 40.760 40.800 -0.101 0.000 1.093 816 D HN 0.609 nan 8.370 nan 0.000 0.497 817 I N -1.009 119.382 120.570 -0.297 0.000 2.756 817 I HA -0.128 4.043 4.170 0.002 0.000 0.262 817 I C 1.691 177.710 176.117 -0.164 0.000 1.225 817 I CA 0.587 61.633 61.300 -0.423 0.000 1.472 817 I CB -0.009 37.588 38.000 -0.671 0.000 1.094 817 I HN -0.063 nan 8.210 nan 0.000 0.454 818 K N 1.536 121.864 120.400 -0.120 0.000 2.097 818 K HA -0.009 4.312 4.320 0.002 0.000 0.205 818 K C 1.351 177.931 176.600 -0.033 0.000 1.050 818 K CA 1.320 57.569 56.287 -0.063 0.000 0.938 818 K CB -0.095 32.361 32.500 -0.073 0.000 0.718 818 K HN 0.401 nan 8.250 nan 0.000 0.442 819 N N 0.577 119.252 118.700 -0.041 0.000 2.204 819 N HA -0.030 4.711 4.740 0.002 0.000 0.219 819 N C -0.867 174.645 175.510 0.004 0.000 1.151 819 N CA 0.125 53.164 53.050 -0.019 0.000 0.867 819 N CB 0.683 39.153 38.487 -0.029 0.000 1.043 819 N HN 0.098 nan 8.380 nan 0.000 0.516 820 D N 0.874 121.291 120.400 0.027 0.000 2.373 820 D HA 0.093 4.734 4.640 0.002 0.000 0.227 820 D C 1.100 177.487 176.300 0.145 0.000 1.091 820 D CA -0.207 53.852 54.000 0.097 0.000 0.840 820 D CB 1.149 42.048 40.800 0.165 0.000 1.060 820 D HN 0.066 nan 8.370 nan 0.000 0.502 821 S N 3.064 118.818 115.700 0.091 0.000 2.507 821 S HA -0.097 4.374 4.470 0.002 0.000 0.235 821 S C 1.146 175.789 174.600 0.073 0.000 0.988 821 S CA 0.271 58.512 58.200 0.069 0.000 0.944 821 S CB -0.045 63.179 63.200 0.039 0.000 0.762 821 S HN 0.444 nan 8.310 nan 0.000 0.526 822 N N 0.465 119.221 118.700 0.093 0.000 2.494 822 N HA 0.041 4.783 4.740 0.002 0.000 0.182 822 N C -0.843 174.565 175.510 -0.170 0.000 1.076 822 N CA 0.577 53.649 53.050 0.036 0.000 0.908 822 N CB -0.066 38.398 38.487 -0.038 0.000 0.967 822 N HN 0.551 nan 8.380 nan 0.000 0.449 823 Y N 0.303 120.612 120.300 0.015 0.000 2.331 823 Y HA 0.384 4.935 4.550 0.002 0.000 0.338 823 Y C 0.072 175.975 175.900 0.005 0.000 0.976 823 Y CA -0.722 57.383 58.100 0.008 0.000 1.137 823 Y CB 1.490 39.939 38.460 -0.018 0.000 1.172 823 Y HN -0.348 nan 8.280 nan 0.000 0.478 824 V N 4.245 124.226 119.914 0.112 0.000 2.555 824 V HA 0.321 4.442 4.120 0.002 0.000 0.302 824 V C -0.261 175.879 176.094 0.077 0.000 1.038 824 V CA -1.236 61.099 62.300 0.057 0.000 0.887 824 V CB 1.887 33.699 31.823 -0.018 0.000 0.991 824 V HN 0.476 nan 8.190 nan 0.000 0.434 825 V N 4.277 124.227 119.914 0.060 0.000 2.540 825 V HA 0.176 4.297 4.120 0.002 0.000 0.297 825 V C 0.187 176.319 176.094 0.063 0.000 1.024 825 V CA 0.247 62.581 62.300 0.056 0.000 1.105 825 V CB 0.605 32.452 31.823 0.040 0.000 0.938 825 V HN 0.907 nan 8.190 nan 0.000 0.482 826 K N 4.489 124.922 120.400 0.055 0.000 2.637 826 K HA 0.589 4.910 4.320 0.002 0.000 0.248 826 K C 0.385 176.990 176.600 0.009 0.000 0.971 826 K CA 0.352 56.658 56.287 0.032 0.000 0.858 826 K CB 1.214 33.730 32.500 0.027 0.000 1.170 826 K HN 0.926 nan 8.250 nan 0.000 0.443 827 G N 3.362 112.162 108.800 -0.001 0.000 2.556 827 G HA2 -0.331 3.630 3.960 0.002 0.000 0.283 827 G HA3 -0.331 3.630 3.960 0.002 0.000 0.283 827 G C -0.245 174.662 174.900 0.011 0.000 1.177 827 G CA 0.143 45.243 45.100 -0.001 0.000 0.978 827 G HN 0.692 nan 8.290 nan 0.000 0.554 828 N N 2.617 121.325 118.700 0.012 0.000 2.671 828 N HA 0.524 5.265 4.740 0.002 0.000 0.303 828 N C 0.068 175.592 175.510 0.025 0.000 1.351 828 N CA 0.740 53.801 53.050 0.017 0.000 0.991 828 N CB 0.660 39.154 38.487 0.012 0.000 1.307 828 N HN 1.004 nan 8.380 nan 0.000 0.512 829 A N 0.556 123.396 122.820 0.033 0.000 2.594 829 A HA 0.552 4.873 4.320 0.002 0.000 0.295 829 A C -0.700 176.921 177.584 0.062 0.000 1.071 829 A CA -0.728 51.337 52.037 0.046 0.000 0.685 829 A CB 1.773 20.805 19.000 0.053 0.000 1.285 829 A HN 0.183 nan 8.150 nan 0.000 0.405 830 R N 1.144 121.689 120.500 0.074 0.000 2.215 830 R HA 0.587 4.928 4.340 0.002 0.000 0.336 830 R C -1.320 175.106 176.300 0.210 0.000 0.996 830 R CA -0.199 55.970 56.100 0.115 0.000 0.847 830 R CB 0.803 31.151 30.300 0.079 0.000 1.127 830 R HN 0.613 nan 8.270 nan 0.000 0.465 831 L N 4.436 125.787 121.223 0.213 0.000 2.354 831 L HA 0.476 4.818 4.340 0.002 0.000 0.269 831 L C -1.966 174.980 176.870 0.127 0.000 1.005 831 L CA -2.344 52.629 54.840 0.222 0.000 0.819 831 L CB 2.620 44.770 42.059 0.152 0.000 1.311 831 L HN 0.353 nan 8.230 nan 0.000 0.423 832 P HA 0.045 nan 4.420 nan 0.000 0.226 832 P C 0.985 178.370 177.300 0.142 0.000 1.783 832 P CA -0.071 62.915 63.100 -0.191 0.000 0.980 832 P CB 0.262 31.760 31.700 -0.338 0.000 1.967 833 V N 1.921 121.886 119.914 0.084 0.000 2.324 833 V HA -0.268 3.853 4.120 0.002 0.000 0.250 833 V C 2.375 178.534 176.094 0.108 0.000 1.060 833 V CA 1.917 64.258 62.300 0.069 0.000 1.042 833 V CB -0.912 30.893 31.823 -0.031 0.000 0.650 833 V HN 0.372 nan 8.190 nan 0.000 0.450 834 K N -1.426 119.020 120.400 0.078 0.000 2.442 834 K HA -0.149 4.172 4.320 0.002 0.000 0.198 834 K C 1.705 178.366 176.600 0.102 0.000 1.042 834 K CA 1.124 57.426 56.287 0.024 0.000 0.958 834 K CB -0.110 32.254 32.500 -0.227 0.000 0.766 834 K HN 0.595 nan 8.250 nan 0.000 0.474 835 W N 0.253 121.667 121.300 0.189 0.000 3.177 835 W HA 0.232 4.893 4.660 0.001 0.000 0.309 835 W C 0.293 177.021 176.519 0.348 0.000 1.224 835 W CA -0.374 57.151 57.345 0.300 0.000 1.718 835 W CB 0.267 29.849 29.460 0.203 0.000 1.078 835 W HN -0.014 nan 8.180 nan 0.000 0.618 836 M N 0.452 120.256 119.600 0.341 0.000 2.277 836 M HA 0.398 4.879 4.480 0.002 0.000 0.350 836 M C 0.546 176.541 176.300 -0.510 0.000 1.180 836 M CA -0.273 55.053 55.300 0.044 0.000 1.103 836 M CB 1.421 34.022 32.600 0.003 0.000 1.577 836 M HN -0.273 nan 8.290 nan 0.000 0.459 837 A N 4.114 126.487 122.820 -0.746 0.000 2.445 837 A HA 0.319 4.640 4.320 0.002 0.000 0.242 837 A C -1.916 175.158 177.584 -0.851 0.000 1.075 837 A CA -1.255 49.990 52.037 -1.320 0.000 0.777 837 A CB -0.366 18.291 19.000 -0.572 0.000 1.013 837 A HN 0.625 nan 8.150 nan 0.000 0.493 838 P HA -0.233 nan 4.420 nan 0.000 0.216 838 P C 1.395 178.614 177.300 -0.134 0.000 1.153 838 P CA 1.750 64.671 63.100 -0.298 0.000 0.858 838 P CB 0.078 31.747 31.700 -0.052 0.000 0.789 839 E N -0.369 119.733 120.200 -0.162 0.000 2.153 839 E HA -0.130 4.221 4.350 0.002 0.000 0.194 839 E C 1.618 178.083 176.600 -0.225 0.000 0.988 839 E CA 1.548 57.881 56.400 -0.111 0.000 0.811 839 E CB -1.166 28.477 29.700 -0.094 0.000 0.746 839 E HN 0.179 nan 8.360 nan 0.000 0.466 840 S N 1.121 116.593 115.700 -0.379 0.000 2.371 840 S HA 0.030 4.501 4.470 0.002 0.000 0.224 840 S C 2.149 176.480 174.600 -0.449 0.000 1.029 840 S CA 0.842 58.703 58.200 -0.565 0.000 0.978 840 S CB -0.218 62.519 63.200 -0.772 0.000 0.833 840 S HN 0.218 nan 8.310 nan 0.000 0.466 841 I N 0.303 120.586 120.570 -0.479 0.000 2.179 841 I HA -0.178 3.993 4.170 0.002 0.000 0.242 841 I C 1.696 177.459 176.117 -0.589 0.000 1.088 841 I CA 1.611 62.551 61.300 -0.600 0.000 1.357 841 I CB -0.251 37.193 38.000 -0.927 0.000 1.051 841 I HN 0.249 nan 8.210 nan 0.000 0.409 842 F N -0.019 119.822 119.950 -0.182 0.000 2.530 842 F HA 0.061 4.589 4.527 0.002 0.000 0.292 842 F C 1.729 177.448 175.800 -0.137 0.000 1.109 842 F CA 0.294 58.196 58.000 -0.164 0.000 1.450 842 F CB -0.046 38.868 39.000 -0.144 0.000 1.114 842 F HN 0.074 nan 8.300 nan 0.000 0.560 843 N N -1.315 117.384 118.700 -0.003 0.000 2.171 843 N HA 0.081 4.822 4.740 0.002 0.000 0.212 843 N C 0.164 175.627 175.510 -0.079 0.000 1.184 843 N CA 0.371 53.401 53.050 -0.032 0.000 0.888 843 N CB 0.320 38.790 38.487 -0.028 0.000 1.038 843 N HN 0.085 nan 8.380 nan 0.000 0.517 844 C N 1.294 120.512 119.300 -0.136 0.000 4.331 844 C HA -0.127 4.334 4.460 0.002 0.000 0.293 844 C C 0.821 175.733 174.990 -0.130 0.000 1.436 844 C CA -0.006 58.937 59.018 -0.125 0.000 1.993 844 C CB -3.171 24.560 27.740 -0.016 0.000 1.266 844 C HN 0.358 nan 8.230 nan 0.000 0.795 845 V N -2.161 117.614 119.914 -0.232 0.000 2.427 845 V HA 0.799 4.920 4.120 0.002 0.000 0.286 845 V C -0.430 175.464 176.094 -0.333 0.000 1.034 845 V CA -0.587 61.613 62.300 -0.166 0.000 0.893 845 V CB 1.099 32.855 31.823 -0.113 0.000 0.982 845 V HN 0.269 nan 8.190 nan 0.000 0.452 846 Y N 3.093 123.346 120.300 -0.078 0.000 2.364 846 Y HA 0.794 5.345 4.550 0.001 0.000 0.340 846 Y C 0.802 176.631 175.900 -0.119 0.000 0.975 846 Y CA -0.183 57.875 58.100 -0.070 0.000 1.089 846 Y CB 2.319 40.745 38.460 -0.057 0.000 1.192 846 Y HN 1.022 nan 8.280 nan 0.000 0.454 847 T N -2.358 112.208 114.554 0.020 0.000 2.812 847 T HA 0.393 4.744 4.350 0.002 0.000 0.294 847 T C 0.331 174.975 174.700 -0.093 0.000 1.159 847 T CA -0.747 61.296 62.100 -0.095 0.000 1.008 847 T CB 0.623 69.494 68.868 0.005 0.000 1.289 847 T HN 0.265 nan 8.240 nan 0.000 0.514 848 F N 0.847 120.872 119.950 0.124 0.000 2.161 848 F HA 0.038 4.566 4.527 0.002 0.000 0.300 848 F C 2.421 178.300 175.800 0.132 0.000 1.089 848 F CA 1.389 59.480 58.000 0.153 0.000 1.282 848 F CB -0.770 38.299 39.000 0.115 0.000 1.010 848 F HN 0.583 nan 8.300 nan 0.000 0.485 849 E N -0.123 120.225 120.200 0.246 0.000 2.152 849 E HA -0.122 4.229 4.350 0.002 0.000 0.192 849 E C 2.322 179.045 176.600 0.205 0.000 0.983 849 E CA 1.276 57.777 56.400 0.170 0.000 0.818 849 E CB -0.434 29.349 29.700 0.139 0.000 0.758 849 E HN 0.368 nan 8.360 nan 0.000 0.467 850 S N 0.562 116.372 115.700 0.184 0.000 2.428 850 S HA -0.136 4.335 4.470 0.002 0.000 0.230 850 S C 1.436 176.242 174.600 0.343 0.000 1.014 850 S CA 1.001 59.328 58.200 0.211 0.000 0.957 850 S CB -0.134 63.102 63.200 0.061 0.000 0.784 850 S HN 0.035 nan 8.310 nan 0.000 0.499 851 D N 1.567 122.176 120.400 0.347 0.000 2.144 851 D HA -0.016 4.625 4.640 0.002 0.000 0.199 851 D C 1.991 178.617 176.300 0.542 0.000 0.984 851 D CA 0.780 55.062 54.000 0.470 0.000 0.834 851 D CB -0.402 40.719 40.800 0.535 0.000 0.955 851 D HN 0.322 nan 8.370 nan 0.000 0.465 852 V N 0.616 120.697 119.914 0.277 0.000 2.358 852 V HA -0.183 3.939 4.120 0.002 0.000 0.246 852 V C 2.144 178.449 176.094 0.352 0.000 1.047 852 V CA 1.138 63.455 62.300 0.029 0.000 1.035 852 V CB -0.423 31.234 31.823 -0.277 0.000 0.658 852 V HN 0.402 nan 8.190 nan 0.000 0.452 853 W N 1.269 122.720 121.300 0.251 0.000 2.333 853 W HA -0.227 4.434 4.660 0.001 0.000 0.316 853 W C 2.539 179.349 176.519 0.486 0.000 1.215 853 W CA 2.254 59.824 57.345 0.374 0.000 1.278 853 W CB -0.701 28.943 29.460 0.307 0.000 1.154 853 W HN 0.328 nan 8.180 nan 0.000 0.486 854 S N -0.040 116.159 115.700 0.830 0.000 2.383 854 S HA -0.291 4.180 4.470 0.002 0.000 0.229 854 S C 1.513 176.536 174.600 0.706 0.000 1.030 854 S CA 1.782 60.441 58.200 0.765 0.000 1.002 854 S CB -1.159 62.417 63.200 0.626 0.000 0.829 854 S HN 0.439 nan 8.310 nan 0.000 0.467 855 Y N 2.465 123.093 120.300 0.547 0.000 2.224 855 Y HA -0.100 4.452 4.550 0.002 0.000 0.289 855 Y C 2.348 178.546 175.900 0.496 0.000 1.146 855 Y CA 1.192 59.628 58.100 0.560 0.000 1.182 855 Y CB -0.948 37.894 38.460 0.637 0.000 0.983 855 Y HN 0.214 nan 8.280 nan 0.000 0.524 856 G N 0.885 109.887 108.800 0.337 0.000 2.446 856 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 856 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 856 G C 1.557 176.709 174.900 0.420 0.000 1.168 856 G CA 1.315 46.436 45.100 0.036 0.000 0.771 856 G HN 0.403 nan 8.290 nan 0.000 0.551 857 I N 0.418 121.366 120.570 0.630 0.000 2.226 857 I HA -0.082 4.089 4.170 0.002 0.000 0.245 857 I C 2.459 178.809 176.117 0.388 0.000 1.100 857 I CA 0.767 62.299 61.300 0.386 0.000 1.374 857 I CB -1.321 36.713 38.000 0.056 0.000 1.057 857 I HN 0.220 nan 8.210 nan 0.000 0.413 858 F N 2.120 122.272 119.950 0.336 0.000 2.091 858 F HA -0.229 4.299 4.527 0.002 0.000 0.299 858 F C 2.365 178.254 175.800 0.148 0.000 1.103 858 F CA 1.667 59.831 58.000 0.273 0.000 1.228 858 F CB -0.535 38.574 39.000 0.181 0.000 0.984 858 F HN -0.080 nan 8.300 nan 0.000 0.477 859 L N -1.334 119.765 121.223 -0.207 0.000 2.042 859 L HA -0.242 4.099 4.340 0.002 0.000 0.210 859 L C 2.395 179.306 176.870 0.069 0.000 1.076 859 L CA 1.850 56.570 54.840 -0.200 0.000 0.749 859 L CB -1.002 41.006 42.059 -0.084 0.000 0.893 859 L HN 0.442 nan 8.230 nan 0.000 0.432 860 W N 1.360 122.680 121.300 0.034 0.000 2.355 860 W HA -0.212 4.449 4.660 0.002 0.000 0.309 860 W C 2.499 179.011 176.519 -0.012 0.000 1.206 860 W CA 1.773 59.166 57.345 0.081 0.000 1.284 860 W CB -0.001 29.542 29.460 0.138 0.000 1.145 860 W HN 0.090 nan 8.180 nan 0.000 0.502 861 E N -0.147 120.228 120.200 0.292 0.000 2.070 861 E HA -0.305 4.046 4.350 0.002 0.000 0.197 861 E C 1.988 178.493 176.600 -0.157 0.000 1.004 861 E CA 1.622 58.109 56.400 0.146 0.000 0.805 861 E CB -0.756 29.093 29.700 0.249 0.000 0.744 861 E HN 0.248 nan 8.360 nan 0.000 0.451 862 L N 0.187 121.199 121.223 -0.352 0.000 1.994 862 L HA -0.156 4.185 4.340 0.002 0.000 0.208 862 L C 1.929 178.484 176.870 -0.524 0.000 1.071 862 L CA 1.765 56.301 54.840 -0.506 0.000 0.745 862 L CB -0.479 41.082 42.059 -0.830 0.000 0.892 862 L HN 0.026 nan 8.230 nan 0.000 0.431 863 F N -1.107 118.641 119.950 -0.337 0.000 2.710 863 F HA 0.039 4.567 4.527 0.002 0.000 0.298 863 F C 2.105 177.643 175.800 -0.437 0.000 1.137 863 F CA 0.646 58.446 58.000 -0.334 0.000 1.444 863 F CB -0.313 38.531 39.000 -0.261 0.000 1.111 863 F HN 0.020 nan 8.300 nan 0.000 0.580 864 S N 0.103 115.528 115.700 -0.459 0.000 2.605 864 S HA 0.189 4.660 4.470 0.002 0.000 0.217 864 S C 0.807 175.211 174.600 -0.327 0.000 0.958 864 S CA -0.144 57.730 58.200 -0.543 0.000 0.919 864 S CB -0.412 62.158 63.200 -1.051 0.000 0.780 864 S HN 0.308 nan 8.310 nan 0.000 0.507 865 L N 0.722 121.761 121.223 -0.308 0.000 3.678 865 L HA -0.284 4.057 4.340 0.002 0.000 0.425 865 L C 1.042 177.838 176.870 -0.124 0.000 1.240 865 L CA 0.196 54.892 54.840 -0.241 0.000 0.876 865 L CB -2.333 39.551 42.059 -0.291 0.000 1.766 865 L HN 0.521 nan 8.230 nan 0.000 0.917 866 G N -1.912 106.841 108.800 -0.079 0.000 2.141 866 G HA2 -0.247 3.714 3.960 0.002 0.000 0.231 866 G HA3 -0.247 3.714 3.960 0.002 0.000 0.231 866 G C 0.284 175.228 174.900 0.073 0.000 0.984 866 G CA 0.137 45.252 45.100 0.024 0.000 0.660 866 G HN 0.454 nan 8.290 nan 0.000 0.525 867 S N 0.527 116.254 115.700 0.045 0.000 2.572 867 S HA 0.508 4.979 4.470 0.002 0.000 0.279 867 S C 0.911 175.703 174.600 0.321 0.000 1.341 867 S CA 0.243 58.533 58.200 0.149 0.000 1.043 867 S CB 1.247 64.516 63.200 0.114 0.000 0.887 867 S HN 0.558 nan 8.310 nan 0.000 0.516 868 S N 4.122 119.975 115.700 0.256 0.000 2.549 868 S HA 0.261 4.732 4.470 0.002 0.000 0.279 868 S C -1.940 172.702 174.600 0.069 0.000 1.321 868 S CA -0.946 57.374 58.200 0.200 0.000 1.054 868 S CB 0.167 63.448 63.200 0.134 0.000 0.899 868 S HN 0.510 nan 8.310 nan 0.000 0.497 869 P HA 0.084 nan 4.420 nan 0.000 0.272 869 P C -0.835 176.126 177.300 -0.565 0.000 1.240 869 P CA -0.222 62.383 63.100 -0.825 0.000 0.791 869 P CB -0.100 31.022 31.700 -0.963 0.000 0.978 870 Y N -2.805 117.057 120.300 -0.730 0.000 2.983 870 Y HA -0.167 4.384 4.550 0.002 0.000 0.185 870 Y C -1.763 173.996 175.900 -0.233 0.000 1.476 870 Y CA -0.427 57.437 58.100 -0.395 0.000 0.866 870 Y CB -2.630 35.725 38.460 -0.175 0.000 1.331 870 Y HN 0.362 nan 8.280 nan 0.000 0.403 871 P HA 0.210 nan 4.420 nan 0.000 0.267 871 P C 0.973 178.275 177.300 0.004 0.000 1.205 871 P CA 1.576 64.673 63.100 -0.006 0.000 0.765 871 P CB 0.925 32.660 31.700 0.060 0.000 0.828 872 G N 2.622 111.422 108.800 0.001 0.000 2.221 872 G HA2 -0.289 3.672 3.960 0.002 0.000 0.265 872 G HA3 -0.289 3.672 3.960 0.002 0.000 0.265 872 G C 0.034 174.924 174.900 -0.017 0.000 1.041 872 G CA 0.139 45.234 45.100 -0.008 0.000 0.807 872 G HN 0.575 nan 8.290 nan 0.000 0.502 873 M N 1.080 120.672 119.600 -0.013 0.000 2.073 873 M HA 0.319 4.800 4.480 0.002 0.000 0.218 873 M C -2.434 173.824 176.300 -0.069 0.000 0.949 873 M CA -1.709 53.587 55.300 -0.007 0.000 0.722 873 M CB 1.834 34.476 32.600 0.071 0.000 1.762 873 M HN 0.020 nan 8.290 nan 0.000 0.348 874 P HA 0.074 nan 4.420 nan 0.000 0.269 874 P C -0.531 176.583 177.300 -0.311 0.000 1.215 874 P CA -0.208 62.784 63.100 -0.180 0.000 0.780 874 P CB 0.856 32.488 31.700 -0.113 0.000 0.898 875 V N 3.608 123.244 119.914 -0.462 0.000 2.397 875 V HA 0.121 4.242 4.120 0.002 0.000 0.262 875 V C 0.574 176.457 176.094 -0.351 0.000 1.047 875 V CA 0.704 62.594 62.300 -0.683 0.000 1.003 875 V CB -0.725 30.666 31.823 -0.721 0.000 1.037 875 V HN 0.765 nan 8.190 nan 0.000 0.480 876 D N 2.450 122.686 120.400 -0.274 0.000 2.895 876 D HA 0.281 4.922 4.640 0.002 0.000 0.320 876 D C 0.948 177.260 176.300 0.019 0.000 1.249 876 D CA -0.399 53.555 54.000 -0.077 0.000 0.997 876 D CB 0.845 41.621 40.800 -0.040 0.000 1.430 876 D HN 0.022 nan 8.370 nan 0.000 0.558 877 S N -0.954 114.823 115.700 0.128 0.000 2.370 877 S HA -0.179 4.292 4.470 0.002 0.000 0.226 877 S C 1.540 176.220 174.600 0.135 0.000 1.033 877 S CA 1.519 59.841 58.200 0.202 0.000 1.011 877 S CB -0.351 62.923 63.200 0.124 0.000 0.852 877 S HN 0.460 nan 8.310 nan 0.000 0.457 878 K N -0.078 120.348 120.400 0.043 0.000 2.057 878 K HA -0.109 4.212 4.320 0.002 0.000 0.207 878 K C 1.909 178.476 176.600 -0.055 0.000 1.049 878 K CA 1.262 57.540 56.287 -0.015 0.000 0.931 878 K CB -0.263 32.206 32.500 -0.051 0.000 0.714 878 K HN 0.368 nan 8.250 nan 0.000 0.440 879 F N 0.682 120.485 119.950 -0.245 0.000 2.069 879 F HA -0.282 4.246 4.527 0.002 0.000 0.298 879 F C 1.707 177.338 175.800 -0.282 0.000 1.113 879 F CA 1.668 59.443 58.000 -0.375 0.000 1.214 879 F CB -0.440 38.224 39.000 -0.561 0.000 0.978 879 F HN 0.073 nan 8.300 nan 0.000 0.474 880 Y N 0.311 120.682 120.300 0.118 0.000 2.128 880 Y HA -0.271 4.280 4.550 0.002 0.000 0.284 880 Y C 2.697 178.648 175.900 0.086 0.000 1.154 880 Y CA 1.737 59.929 58.100 0.154 0.000 1.149 880 Y CB -0.621 38.018 38.460 0.299 0.000 0.976 880 Y HN 0.016 nan 8.280 nan 0.000 0.505 881 K N 0.498 120.999 120.400 0.169 0.000 2.032 881 K HA -0.232 4.089 4.320 0.002 0.000 0.209 881 K C 1.988 178.602 176.600 0.023 0.000 1.048 881 K CA 1.811 58.136 56.287 0.064 0.000 0.927 881 K CB -0.274 32.250 32.500 0.040 0.000 0.712 881 K HN 0.348 nan 8.250 nan 0.000 0.441 882 M N 0.542 120.101 119.600 -0.068 0.000 2.132 882 M HA -0.161 4.320 4.480 0.002 0.000 0.263 882 M C 2.113 178.441 176.300 0.046 0.000 1.065 882 M CA 1.041 56.327 55.300 -0.023 0.000 1.122 882 M CB -0.180 32.182 32.600 -0.397 0.000 1.365 882 M HN 0.132 nan 8.290 nan 0.000 0.411 883 I N 0.389 120.834 120.570 -0.209 0.000 2.226 883 I HA -0.280 3.891 4.170 0.002 0.000 0.245 883 I C 2.298 178.451 176.117 0.061 0.000 1.100 883 I CA 1.624 62.841 61.300 -0.139 0.000 1.374 883 I CB -1.151 36.636 38.000 -0.356 0.000 1.057 883 I HN 0.337 nan 8.210 nan 0.000 0.413 884 K N 0.834 121.283 120.400 0.081 0.000 2.097 884 K HA -0.192 4.129 4.320 0.002 0.000 0.206 884 K C 1.980 178.594 176.600 0.023 0.000 1.049 884 K CA 1.332 57.638 56.287 0.032 0.000 0.933 884 K CB 0.046 32.484 32.500 -0.103 0.000 0.717 884 K HN 0.282 nan 8.250 nan 0.000 0.442 885 E N -1.463 118.771 120.200 0.056 0.000 2.150 885 E HA -0.096 4.255 4.350 0.002 0.000 0.193 885 E C 0.765 177.368 176.600 0.005 0.000 0.985 885 E CA 0.963 57.394 56.400 0.053 0.000 0.814 885 E CB 0.199 29.987 29.700 0.146 0.000 0.752 885 E HN 0.571 nan 8.360 nan 0.000 0.466 886 G N -0.222 108.599 108.800 0.035 0.000 2.155 886 G HA2 -0.186 3.775 3.960 0.002 0.000 0.130 886 G HA3 -0.186 3.775 3.960 0.002 0.000 0.130 886 G C -0.235 174.619 174.900 -0.077 0.000 1.027 886 G CA -0.690 44.403 45.100 -0.013 0.000 0.705 886 G HN 0.077 nan 8.290 nan 0.000 0.496 887 F N 2.048 121.985 119.950 -0.022 0.000 2.495 887 F HA 0.659 5.187 4.527 0.002 0.000 0.365 887 F C 1.157 176.944 175.800 -0.021 0.000 1.090 887 F CA 0.222 58.202 58.000 -0.033 0.000 1.235 887 F CB 0.706 39.654 39.000 -0.087 0.000 1.119 887 F HN -0.056 nan 8.300 nan 0.000 0.562 888 R N 3.046 123.643 120.500 0.163 0.000 2.808 888 R HA 0.456 4.797 4.340 0.002 0.000 0.272 888 R C -0.723 175.585 176.300 0.013 0.000 0.995 888 R CA -1.155 54.966 56.100 0.035 0.000 0.917 888 R CB 1.814 32.181 30.300 0.111 0.000 1.217 888 R HN 0.639 nan 8.270 nan 0.000 0.471 889 M N 1.740 121.171 119.600 -0.283 0.000 2.238 889 M HA 0.240 4.721 4.480 0.002 0.000 0.347 889 M C 0.374 176.824 176.300 0.248 0.000 1.173 889 M CA -0.069 55.102 55.300 -0.215 0.000 1.147 889 M CB 0.476 32.598 32.600 -0.797 0.000 1.547 889 M HN 0.265 nan 8.290 nan 0.000 0.455 890 L N 0.811 122.153 121.223 0.197 0.000 2.476 890 L HA 0.145 4.486 4.340 0.002 0.000 0.255 890 L C 0.825 177.710 176.870 0.026 0.000 1.218 890 L CA -0.124 54.800 54.840 0.140 0.000 0.819 890 L CB 0.716 42.801 42.059 0.044 0.000 1.119 890 L HN 0.663 nan 8.230 nan 0.000 0.485 891 S N 1.018 116.302 115.700 -0.692 0.000 2.549 891 S HA 0.176 4.647 4.470 0.002 0.000 0.286 891 S C -2.179 172.223 174.600 -0.330 0.000 1.314 891 S CA -1.157 56.524 58.200 -0.865 0.000 1.062 891 S CB 0.441 62.924 63.200 -1.195 0.000 0.865 891 S HN 0.248 nan 8.310 nan 0.000 0.498 892 P HA 0.112 nan 4.420 nan 0.000 0.269 892 P C 0.848 177.946 177.300 -0.336 0.000 1.209 892 P CA -0.261 62.579 63.100 -0.434 0.000 0.776 892 P CB 0.412 31.775 31.700 -0.562 0.000 0.876 893 E N 1.392 121.373 120.200 -0.365 0.000 2.118 893 E HA -0.234 4.117 4.350 0.002 0.000 0.195 893 E C 0.923 177.328 176.600 -0.325 0.000 0.992 893 E CA 1.467 57.639 56.400 -0.379 0.000 0.804 893 E CB -0.023 29.381 29.700 -0.493 0.000 0.741 893 E HN 0.490 nan 8.360 nan 0.000 0.458 894 H N -0.946 118.062 119.070 -0.104 0.000 2.539 894 H HA 0.260 4.817 4.556 0.002 0.000 0.267 894 H C 0.159 175.519 175.328 0.054 0.000 0.982 894 H CA 0.502 56.555 56.048 0.009 0.000 1.146 894 H CB 0.036 29.746 29.762 -0.086 0.000 1.382 894 H HN 0.019 nan 8.280 nan 0.000 0.577 895 A N 2.723 125.503 122.820 -0.067 0.000 2.362 895 A HA 0.368 4.689 4.320 0.002 0.000 0.276 895 A C -2.066 175.347 177.584 -0.286 0.000 1.153 895 A CA -1.237 50.540 52.037 -0.433 0.000 0.813 895 A CB 0.210 18.904 19.000 -0.510 0.000 1.081 895 A HN -0.002 nan 8.150 nan 0.000 0.507 896 P HA 0.160 nan 4.420 nan 0.000 0.268 896 P C 1.044 178.261 177.300 -0.140 0.000 1.208 896 P CA 0.522 63.533 63.100 -0.149 0.000 0.777 896 P CB 0.738 32.370 31.700 -0.113 0.000 0.875 897 A N 2.263 125.043 122.820 -0.066 0.000 1.917 897 A HA -0.262 4.059 4.320 0.002 0.000 0.219 897 A C 2.101 179.673 177.584 -0.021 0.000 1.182 897 A CA 2.146 54.172 52.037 -0.018 0.000 0.633 897 A CB -1.191 17.806 19.000 -0.006 0.000 0.819 897 A HN 0.583 nan 8.150 nan 0.000 0.448 898 E N -0.738 119.433 120.200 -0.048 0.000 2.204 898 E HA -0.131 4.220 4.350 0.002 0.000 0.194 898 E C 1.870 178.419 176.600 -0.085 0.000 0.989 898 E CA 1.238 57.607 56.400 -0.052 0.000 0.824 898 E CB -0.281 29.401 29.700 -0.030 0.000 0.756 898 E HN 0.461 nan 8.360 nan 0.000 0.477 899 M N -0.538 118.976 119.600 -0.143 0.000 2.132 899 M HA -0.095 4.386 4.480 0.002 0.000 0.263 899 M C 1.966 178.150 176.300 -0.193 0.000 1.065 899 M CA 1.171 56.340 55.300 -0.218 0.000 1.122 899 M CB -1.211 31.060 32.600 -0.547 0.000 1.365 899 M HN 0.226 nan 8.290 nan 0.000 0.411 900 Y N 2.004 122.129 120.300 -0.292 0.000 2.224 900 Y HA -0.221 4.330 4.550 0.002 0.000 0.289 900 Y C 1.850 177.614 175.900 -0.227 0.000 1.146 900 Y CA 1.530 59.486 58.100 -0.241 0.000 1.182 900 Y CB -0.433 37.926 38.460 -0.168 0.000 0.983 900 Y HN 0.269 nan 8.280 nan 0.000 0.524 901 D N 0.283 120.535 120.400 -0.247 0.000 2.123 901 D HA -0.233 4.409 4.640 0.002 0.000 0.196 901 D C 2.367 178.475 176.300 -0.321 0.000 0.992 901 D CA 1.979 55.805 54.000 -0.290 0.000 0.833 901 D CB -0.453 40.261 40.800 -0.143 0.000 0.954 901 D HN 0.439 nan 8.370 nan 0.000 0.455 902 I N 0.443 120.868 120.570 -0.241 0.000 2.163 902 I HA -0.292 3.879 4.170 0.002 0.000 0.243 902 I C 2.563 178.446 176.117 -0.390 0.000 1.085 902 I CA 0.924 62.100 61.300 -0.207 0.000 1.347 902 I CB -0.235 37.731 38.000 -0.056 0.000 1.044 902 I HN -0.018 nan 8.210 nan 0.000 0.408 903 M N 0.259 119.526 119.600 -0.555 0.000 2.082 903 M HA -0.280 4.201 4.480 0.002 0.000 0.258 903 M C 2.316 177.725 176.300 -1.486 0.000 1.069 903 M CA 1.996 56.645 55.300 -1.086 0.000 1.102 903 M CB -0.531 31.415 32.600 -1.090 0.000 1.336 903 M HN 0.118 nan 8.290 nan 0.000 0.404 904 K N -0.260 119.505 120.400 -1.059 0.000 2.097 904 K HA -0.142 4.179 4.320 0.002 0.000 0.206 904 K C 2.058 178.403 176.600 -0.425 0.000 1.049 904 K CA 1.984 57.862 56.287 -0.681 0.000 0.933 904 K CB -0.511 31.653 32.500 -0.560 0.000 0.717 904 K HN 0.542 nan 8.250 nan 0.000 0.442 905 T N -1.128 113.200 114.554 -0.377 0.000 2.867 905 T HA -0.121 4.230 4.350 0.002 0.000 0.268 905 T C 2.283 176.861 174.700 -0.203 0.000 1.057 905 T CA 1.061 63.030 62.100 -0.218 0.000 1.136 905 T CB -0.714 68.057 68.868 -0.162 0.000 0.874 905 T HN 0.180 nan 8.240 nan 0.000 0.466 906 C N 0.113 119.205 119.300 -0.347 0.000 2.432 906 C HA 0.071 4.533 4.460 0.002 0.000 0.280 906 C C 1.668 176.540 174.990 -0.197 0.000 1.353 906 C CA -0.430 58.435 59.018 -0.255 0.000 1.766 906 C CB -1.433 26.113 27.740 -0.324 0.000 1.924 906 C HN 0.691 nan 8.230 nan 0.000 0.509 907 W N 1.180 122.211 121.300 -0.448 0.000 3.305 907 W HA 0.307 4.968 4.660 0.002 0.000 0.392 907 W C 0.452 176.789 176.519 -0.304 0.000 1.121 907 W CA -1.001 55.781 57.345 -0.939 0.000 1.909 907 W CB -1.248 27.601 29.460 -1.019 0.000 1.065 907 W HN 0.337 nan 8.180 nan 0.000 0.714 908 D N 0.441 120.924 120.400 0.138 0.000 2.425 908 D HA 0.151 4.792 4.640 0.002 0.000 0.247 908 D C 1.363 177.892 176.300 0.382 0.000 1.147 908 D CA 0.340 54.458 54.000 0.198 0.000 0.879 908 D CB 1.904 42.768 40.800 0.108 0.000 1.179 908 D HN 0.070 nan 8.370 nan 0.000 0.456 909 A N 3.934 126.950 122.820 0.326 0.000 2.019 909 A HA -0.159 4.162 4.320 0.002 0.000 0.219 909 A C 1.035 178.735 177.584 0.193 0.000 1.164 909 A CA 0.898 53.113 52.037 0.297 0.000 0.644 909 A CB 0.018 19.130 19.000 0.187 0.000 0.805 909 A HN 0.583 nan 8.150 nan 0.000 0.449 910 D N -0.842 119.649 120.400 0.152 0.000 2.339 910 D HA 0.296 4.937 4.640 0.002 0.000 0.241 910 D C -1.881 174.491 176.300 0.119 0.000 1.183 910 D CA -2.332 51.731 54.000 0.106 0.000 0.859 910 D CB 1.211 42.054 40.800 0.072 0.000 1.067 910 D HN 0.004 nan 8.370 nan 0.000 0.484 911 P HA -0.083 nan 4.420 nan 0.000 0.219 911 P C 1.514 178.866 177.300 0.086 0.000 1.146 911 P CA 0.787 63.957 63.100 0.117 0.000 0.808 911 P CB 0.248 32.002 31.700 0.089 0.000 0.779 912 L N -1.077 120.186 121.223 0.067 0.000 2.376 912 L HA -0.051 4.290 4.340 0.002 0.000 0.219 912 L C 1.978 178.872 176.870 0.040 0.000 1.133 912 L CA 1.164 56.035 54.840 0.051 0.000 0.816 912 L CB -0.547 41.539 42.059 0.045 0.000 0.933 912 L HN -0.006 nan 8.230 nan 0.000 0.449 913 K N -0.096 120.331 120.400 0.045 0.000 2.393 913 K HA 0.109 4.430 4.320 0.002 0.000 0.193 913 K C 0.432 177.043 176.600 0.017 0.000 1.026 913 K CA -0.111 56.194 56.287 0.029 0.000 1.064 913 K CB 0.357 32.877 32.500 0.032 0.000 0.833 913 K HN 0.268 nan 8.250 nan 0.000 0.521 914 R N 2.134 122.653 120.500 0.032 0.000 2.594 914 R HA 0.109 4.450 4.340 0.002 0.000 0.272 914 R C -2.271 174.009 176.300 -0.034 0.000 1.074 914 R CA -1.481 54.623 56.100 0.006 0.000 1.105 914 R CB -0.061 30.269 30.300 0.049 0.000 1.008 914 R HN 0.003 nan 8.270 nan 0.000 0.472 915 P HA 0.009 nan 4.420 nan 0.000 0.274 915 P C -0.381 176.832 177.300 -0.145 0.000 1.246 915 P CA -0.310 62.737 63.100 -0.088 0.000 0.795 915 P CB 0.637 32.282 31.700 -0.091 0.000 1.006 916 T N -2.236 112.245 114.554 -0.122 0.000 2.902 916 T HA 0.280 4.631 4.350 0.002 0.000 0.280 916 T C 1.093 175.676 174.700 -0.196 0.000 0.992 916 T CA -0.343 61.662 62.100 -0.158 0.000 1.015 916 T CB 0.067 68.901 68.868 -0.057 0.000 1.044 916 T HN 0.082 nan 8.240 nan 0.000 0.520 917 F N 0.369 120.287 119.950 -0.054 0.000 2.171 917 F HA 0.093 4.620 4.527 0.001 0.000 0.300 917 F C 2.594 178.335 175.800 -0.098 0.000 1.090 917 F CA 1.234 59.158 58.000 -0.127 0.000 1.293 917 F CB -0.543 38.378 39.000 -0.132 0.000 1.013 917 F HN 0.648 nan 8.300 nan 0.000 0.486 918 K N 0.246 120.711 120.400 0.108 0.000 2.032 918 K HA -0.252 4.069 4.320 0.002 0.000 0.209 918 K C 2.081 178.705 176.600 0.040 0.000 1.048 918 K CA 1.784 58.105 56.287 0.056 0.000 0.927 918 K CB -0.188 32.333 32.500 0.034 0.000 0.712 918 K HN 0.321 nan 8.250 nan 0.000 0.441 919 Q N 0.182 119.992 119.800 0.018 0.000 2.050 919 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 919 Q C 2.198 178.215 176.000 0.029 0.000 0.980 919 Q CA 1.738 57.549 55.803 0.013 0.000 0.840 919 Q CB -0.106 28.625 28.738 -0.012 0.000 0.898 919 Q HN 0.384 nan 8.270 nan 0.000 0.424 920 I N -0.054 120.527 120.570 0.019 0.000 2.226 920 I HA -0.278 3.893 4.170 0.002 0.000 0.245 920 I C 2.221 178.398 176.117 0.100 0.000 1.100 920 I CA 0.782 62.114 61.300 0.053 0.000 1.374 920 I CB -0.287 37.721 38.000 0.014 0.000 1.057 920 I HN 0.044 nan 8.210 nan 0.000 0.413 921 V N 0.524 120.479 119.914 0.068 0.000 2.282 921 V HA -0.365 3.756 4.120 0.002 0.000 0.249 921 V C 2.449 178.655 176.094 0.187 0.000 1.057 921 V CA 2.053 64.394 62.300 0.070 0.000 1.032 921 V CB -0.771 31.039 31.823 -0.022 0.000 0.645 921 V HN 0.503 nan 8.190 nan 0.000 0.447 922 Q N -0.705 119.173 119.800 0.130 0.000 2.084 922 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 922 Q C 2.311 178.383 176.000 0.120 0.000 0.978 922 Q CA 1.571 57.449 55.803 0.124 0.000 0.844 922 Q CB -0.260 28.525 28.738 0.079 0.000 0.898 922 Q HN 0.560 nan 8.270 nan 0.000 0.426 923 L N 0.147 121.433 121.223 0.106 0.000 2.046 923 L HA -0.201 4.140 4.340 0.002 0.000 0.208 923 L C 2.255 179.200 176.870 0.124 0.000 1.077 923 L CA 1.066 55.961 54.840 0.091 0.000 0.747 923 L CB -0.330 41.770 42.059 0.070 0.000 0.896 923 L HN 0.249 nan 8.230 nan 0.000 0.432 924 I N -1.060 119.627 120.570 0.195 0.000 2.406 924 I HA -0.189 3.982 4.170 0.002 0.000 0.249 924 I C 2.655 178.897 176.117 0.209 0.000 1.122 924 I CA 0.574 62.020 61.300 0.243 0.000 1.431 924 I CB -0.375 37.847 38.000 0.369 0.000 1.087 924 I HN 0.292 nan 8.210 nan 0.000 0.424 925 E N 1.958 122.302 120.200 0.240 0.000 2.065 925 E HA -0.330 4.021 4.350 0.002 0.000 0.201 925 E C 2.051 178.674 176.600 0.038 0.000 1.016 925 E CA 1.963 58.416 56.400 0.088 0.000 0.818 925 E CB -0.024 29.764 29.700 0.145 0.000 0.749 925 E HN 0.259 nan 8.360 nan 0.000 0.453 926 K N 0.679 121.117 120.400 0.063 0.000 2.026 926 K HA -0.140 4.181 4.320 0.002 0.000 0.208 926 K C 2.276 178.894 176.600 0.030 0.000 1.048 926 K CA 1.833 58.142 56.287 0.038 0.000 0.929 926 K CB -0.269 32.255 32.500 0.040 0.000 0.713 926 K HN 0.144 nan 8.250 nan 0.000 0.439 927 Q N -0.117 119.711 119.800 0.047 0.000 2.096 927 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 927 Q C 2.204 178.223 176.000 0.032 0.000 0.982 927 Q CA 1.804 57.632 55.803 0.041 0.000 0.850 927 Q CB -0.186 28.588 28.738 0.061 0.000 0.901 927 Q HN 0.384 nan 8.270 nan 0.000 0.422 928 I N -0.033 120.552 120.570 0.026 0.000 2.179 928 I HA -0.279 3.892 4.170 0.002 0.000 0.242 928 I C 2.589 178.693 176.117 -0.022 0.000 1.088 928 I CA 0.874 62.169 61.300 -0.007 0.000 1.357 928 I CB -0.282 37.681 38.000 -0.062 0.000 1.051 928 I HN 0.140 nan 8.210 nan 0.000 0.409 929 S N 0.259 115.945 115.700 -0.023 0.000 2.368 929 S HA -0.217 4.254 4.470 0.002 0.000 0.225 929 S C 1.869 176.463 174.600 -0.011 0.000 1.030 929 S CA 1.562 59.750 58.200 -0.021 0.000 0.999 929 S CB -0.201 62.989 63.200 -0.016 0.000 0.844 929 S HN 0.419 nan 8.310 nan 0.000 0.459 930 E N 0.165 120.364 120.200 -0.002 0.000 2.208 930 E HA 0.013 4.364 4.350 0.002 0.000 0.193 930 E C 1.649 178.247 176.600 -0.002 0.000 0.988 930 E CA 0.887 57.286 56.400 -0.001 0.000 0.828 930 E CB 0.004 29.706 29.700 0.004 0.000 0.763 930 E HN 0.351 nan 8.360 nan 0.000 0.478 931 S N 0.179 115.879 115.700 -0.000 0.000 2.575 931 S HA 0.054 4.525 4.470 0.002 0.000 0.215 931 S C 0.584 175.177 174.600 -0.011 0.000 0.966 931 S CA 0.022 58.222 58.200 0.000 0.000 0.911 931 S CB 0.405 63.613 63.200 0.014 0.000 0.780 931 S HN 0.163 nan 8.310 nan 0.000 0.514 932 T N 2.405 116.950 114.554 -0.016 0.000 2.814 932 T HA 0.272 4.623 4.350 0.002 0.000 0.284 932 T C 0.400 175.089 174.700 -0.019 0.000 0.998 932 T CA -0.524 61.563 62.100 -0.022 0.000 0.935 932 T CB 0.245 69.099 68.868 -0.024 0.000 1.167 932 T HN 0.311 nan 8.240 nan 0.000 0.545 933 N N 0.000 118.688 118.700 -0.021 0.000 1.763 933 N HA 0.000 4.741 4.740 0.002 0.000 0.220 933 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 933 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 933 N HN 0.000 nan 8.380 nan 0.000 0.667