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 1l4d_1_A DATA FIRST_RESID 543 DATA SEQUENCE APSFDcGKPQ VEPKKcPGRV VGGcVAHPHS WPWQVSLRTR FGMHFcGGTL DATA SEQUENCE ISPEWVLTAA HcLEKSPRPS SYKVILGAHQ EVNLEPHVQE IEVSRLFLEP DATA SEQUENCE TRKDIALLKL SSPAVITDKV IPAcLPSPNY VVADRTEcFI TGWGETQGTF DATA SEQUENCE GAGLLKEAQL PVIENKVcNR YEFLNGRVQS TELcAGHLAG GTDScQGDAG DATA SEQUENCE GPLVcFEKDK YILQGVTSWG LGcARPNKPG VYVRVSRFVT WIEGVMRNN 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 543 A HA 0.000 nan 4.320 nan 0.000 0.244 543 A C 0.000 177.562 177.584 -0.036 0.000 1.274 543 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 543 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 544 P HA 0.735 nan 4.420 nan 0.000 0.274 544 P C 0.032 177.246 177.300 -0.144 0.000 1.246 544 P CA -0.186 62.854 63.100 -0.101 0.000 0.795 544 P CB 1.459 33.083 31.700 -0.126 0.000 1.006 545 S N -0.952 114.652 115.700 -0.160 0.000 2.851 545 S HA 0.703 5.173 4.470 -0.000 0.000 0.317 545 S C -1.219 173.200 174.600 -0.301 0.000 1.144 545 S CA -0.759 57.350 58.200 -0.152 0.000 0.862 545 S CB 0.342 63.565 63.200 0.039 0.000 1.259 545 S HN 0.247 nan 8.310 nan 0.000 0.564 546 F N 1.885 121.862 119.950 0.046 0.000 2.399 546 F HA 0.430 4.957 4.527 -0.000 0.000 0.334 546 F C 0.824 176.667 175.800 0.072 0.000 1.097 546 F CA -0.677 57.358 58.000 0.058 0.000 1.076 546 F CB 0.819 39.859 39.000 0.066 0.000 1.162 546 F HN 0.424 nan 8.300 nan 0.000 0.495 547 D N 1.251 121.784 120.400 0.223 0.000 2.313 547 D HA 0.176 4.815 4.640 -0.000 0.000 0.247 547 D C -0.258 176.158 176.300 0.193 0.000 1.094 547 D CA -0.076 54.019 54.000 0.158 0.000 0.925 547 D CB 1.463 42.322 40.800 0.100 0.000 1.188 547 D HN 0.681 nan 8.370 nan 0.000 0.430 548 c N -0.465 118.219 118.600 0.139 0.000 2.679 548 c HA 0.495 5.064 4.570 -0.000 0.000 0.417 548 c C 1.722 175.889 174.090 0.128 0.000 1.302 548 c CA -0.037 56.373 56.329 0.135 0.000 1.973 548 c CB -0.342 42.201 42.510 0.055 0.000 2.715 548 c HN 0.905 nan 8.230 nan 0.000 0.628 549 G N 2.084 110.967 108.800 0.137 0.000 2.196 549 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.268 549 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.268 549 G C -0.063 175.119 174.900 0.471 0.000 0.975 549 G CA 0.726 45.894 45.100 0.114 0.000 0.648 549 G HN 0.949 nan 8.290 nan 0.000 0.538 550 K N 1.162 121.838 120.400 0.459 0.000 2.404 550 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 550 K C -2.781 174.038 176.600 0.365 0.000 1.026 550 K CA -1.846 54.685 56.287 0.407 0.000 0.951 550 K CB 2.195 34.852 32.500 0.262 0.000 1.203 550 K HN 0.058 nan 8.250 nan 0.000 0.446 551 P HA 0.058 nan 4.420 nan 0.000 0.271 551 P C 0.204 177.522 177.300 0.029 0.000 1.218 551 P CA -0.312 62.821 63.100 0.054 0.000 0.780 551 P CB 0.769 32.382 31.700 -0.145 0.000 0.901 552 Q N 0.289 120.061 119.800 -0.047 0.000 2.356 552 Q HA 0.146 4.486 4.340 -0.000 0.000 0.205 552 Q C -0.155 175.795 176.000 -0.083 0.000 0.901 552 Q CA 0.454 56.236 55.803 -0.034 0.000 0.938 552 Q CB 0.390 29.086 28.738 -0.071 0.000 1.081 552 Q HN 0.214 nan 8.270 nan 0.000 0.517 553 V N 2.032 121.862 119.914 -0.140 0.000 2.409 553 V HA 0.144 4.264 4.120 -0.000 0.000 0.290 553 V C -0.252 175.710 176.094 -0.220 0.000 1.017 553 V CA -0.971 61.224 62.300 -0.175 0.000 0.841 553 V CB 1.885 33.596 31.823 -0.186 0.000 1.003 553 V HN 0.034 nan 8.190 nan 0.000 0.426 554 E N 7.855 127.948 120.200 -0.178 0.000 2.558 554 E HA 0.096 4.445 4.350 -0.000 0.000 0.255 554 E C -2.461 174.003 176.600 -0.226 0.000 0.968 554 E CA -0.910 55.387 56.400 -0.171 0.000 0.939 554 E CB 0.670 30.299 29.700 -0.118 0.000 0.921 554 E HN 0.374 nan 8.360 nan 0.000 0.477 555 P HA -0.004 nan 4.420 nan 0.000 0.269 555 P C 0.042 177.202 177.300 -0.233 0.000 1.209 555 P CA -0.086 62.665 63.100 -0.582 0.000 0.776 555 P CB 0.688 31.725 31.700 -1.105 0.000 0.876 556 K N 2.327 122.579 120.400 -0.247 0.000 2.097 556 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 556 K C -0.101 176.421 176.600 -0.130 0.000 1.049 556 K CA 1.207 57.348 56.287 -0.244 0.000 0.933 556 K CB -0.257 31.872 32.500 -0.617 0.000 0.717 556 K HN 0.250 nan 8.250 nan 0.000 0.442 557 K N 0.345 120.633 120.400 -0.187 0.000 3.585 557 K HA -0.174 4.146 4.320 -0.000 0.000 0.275 557 K C -0.761 175.953 176.600 0.189 0.000 1.026 557 K CA 0.420 56.641 56.287 -0.110 0.000 0.800 557 K CB -2.455 30.044 32.500 -0.000 0.000 1.401 557 K HN 0.391 nan 8.250 nan 0.000 0.453 558 c N 2.178 120.909 118.600 0.218 0.000 2.437 558 c HA 0.035 4.605 4.570 -0.000 0.000 0.399 558 c C -1.146 173.096 174.090 0.253 0.000 1.478 558 c CA -1.264 55.185 56.329 0.199 0.000 1.538 558 c CB -0.434 42.187 42.510 0.185 0.000 2.506 558 c HN 0.465 nan 8.230 nan 0.000 0.603 559 P HA 0.189 nan 4.420 nan 0.000 0.271 559 P C 0.162 177.513 177.300 0.085 0.000 1.233 559 P CA 0.350 63.517 63.100 0.112 0.000 0.789 559 P CB 0.343 32.082 31.700 0.064 0.000 0.951 560 G N 0.873 109.702 108.800 0.048 0.000 2.569 560 G HA2 0.103 4.063 3.960 -0.000 0.000 0.249 560 G HA3 0.103 4.063 3.960 -0.000 0.000 0.249 560 G C 0.076 174.974 174.900 -0.004 0.000 1.216 560 G CA -0.642 44.475 45.100 0.029 0.000 0.845 560 G HN 0.547 nan 8.290 nan 0.000 0.568 561 R N -1.888 118.595 120.500 -0.027 0.000 3.627 561 R HA -0.172 4.167 4.340 -0.000 0.000 0.281 561 R C -0.185 176.088 176.300 -0.045 0.000 1.140 561 R CA 0.308 56.327 56.100 -0.135 0.000 0.761 561 R CB -2.269 27.871 30.300 -0.267 0.000 1.181 561 R HN 0.242 nan 8.270 nan 0.000 0.472 562 V N 1.461 121.382 119.914 0.012 0.000 2.461 562 V HA 0.139 4.258 4.120 -0.000 0.000 0.275 562 V C 1.037 177.146 176.094 0.026 0.000 1.047 562 V CA -0.486 61.825 62.300 0.017 0.000 0.955 562 V CB 1.757 33.600 31.823 0.033 0.000 0.988 562 V HN 0.033 nan 8.190 nan 0.000 0.471 563 V N 5.573 125.497 119.914 0.016 0.000 2.450 563 V HA 0.410 4.530 4.120 -0.000 0.000 0.281 563 V C 1.433 177.544 176.094 0.027 0.000 1.019 563 V CA 1.282 63.595 62.300 0.022 0.000 1.062 563 V CB -0.127 31.704 31.823 0.014 0.000 0.979 563 V HN 1.271 nan 8.190 nan 0.000 0.477 564 G N 3.370 112.189 108.800 0.032 0.000 2.195 564 G HA2 0.028 3.988 3.960 -0.000 0.000 0.246 564 G HA3 0.028 3.988 3.960 -0.000 0.000 0.246 564 G C 0.957 175.875 174.900 0.030 0.000 0.984 564 G CA 0.146 45.264 45.100 0.030 0.000 0.633 564 G HN 2.189 nan 8.290 nan 0.000 0.525 565 G N -1.399 107.423 108.800 0.037 0.000 2.641 565 G HA2 0.028 3.988 3.960 -0.000 0.000 0.254 565 G HA3 0.028 3.988 3.960 -0.000 0.000 0.254 565 G C 0.292 175.211 174.900 0.031 0.000 1.315 565 G CA 0.545 45.669 45.100 0.041 0.000 0.907 565 G HN 1.713 nan 8.290 nan 0.000 0.572 566 c N -1.733 116.883 118.600 0.027 0.000 2.971 566 c HA 0.696 5.265 4.570 -0.000 0.000 0.310 566 c C 0.560 174.644 174.090 -0.010 0.000 1.285 566 c CA -0.591 55.742 56.329 0.007 0.000 1.593 566 c CB 1.583 44.090 42.510 -0.004 0.000 2.076 566 c HN 0.813 nan 8.230 nan 0.000 0.472 567 V N 2.550 122.455 119.914 -0.016 0.000 2.498 567 V HA 0.509 4.629 4.120 -0.000 0.000 0.279 567 V C 0.842 176.920 176.094 -0.027 0.000 1.048 567 V CA 0.066 62.360 62.300 -0.009 0.000 0.967 567 V CB 1.028 32.873 31.823 0.037 0.000 0.988 567 V HN 1.091 nan 8.190 nan 0.000 0.473 568 A N 4.946 127.779 122.820 0.021 0.000 2.346 568 A HA 0.362 4.682 4.320 -0.000 0.000 0.252 568 A C 0.180 177.740 177.584 -0.040 0.000 1.089 568 A CA -0.327 51.715 52.037 0.008 0.000 0.797 568 A CB -0.002 19.115 19.000 0.194 0.000 1.047 568 A HN 0.853 nan 8.150 nan 0.000 0.494 569 H N 0.531 119.514 119.070 -0.145 0.000 2.683 569 H HA 0.244 4.800 4.556 -0.000 0.000 0.339 569 H C -2.261 172.817 175.328 -0.418 0.000 1.081 569 H CA -1.670 54.220 56.048 -0.262 0.000 1.432 569 H CB 0.110 29.705 29.762 -0.277 0.000 1.462 569 H HN 0.322 nan 8.280 nan 0.000 0.557 570 P HA -0.061 nan 4.420 nan 0.000 0.261 570 P C -0.110 176.840 177.300 -0.584 0.000 1.183 570 P CA 0.653 63.189 63.100 -0.939 0.000 0.761 570 P CB 0.191 31.358 31.700 -0.887 0.000 0.785 571 H N 0.339 119.326 119.070 -0.138 0.000 2.992 571 H HA -0.140 4.416 4.556 -0.000 0.000 0.266 571 H C 0.961 176.094 175.328 -0.324 0.000 1.200 571 H CA 1.207 57.152 56.048 -0.171 0.000 1.135 571 H CB -2.189 27.472 29.762 -0.169 0.000 1.282 571 H HN 0.542 nan 8.280 nan 0.000 0.351 572 S N -1.718 113.722 115.700 -0.434 0.000 2.527 572 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 572 S C 0.661 174.585 174.600 -1.127 0.000 0.985 572 S CA 0.054 57.805 58.200 -0.747 0.000 0.921 572 S CB -0.102 62.564 63.200 -0.890 0.000 0.772 572 S HN 0.458 nan 8.310 nan 0.000 0.529 573 W N 1.870 122.824 121.300 -0.576 0.000 1.986 573 W HA 0.450 5.110 4.660 -0.000 0.000 0.287 573 W C -2.468 173.452 176.519 -0.998 0.000 0.866 573 W CA -2.352 54.381 57.345 -1.020 0.000 2.056 573 W CB 0.784 29.853 29.460 -0.652 0.000 2.290 573 W HN 0.138 nan 8.180 nan 0.000 0.396 574 P HA -0.207 nan 4.420 nan 0.000 0.221 574 P C 0.909 178.157 177.300 -0.087 0.000 1.145 574 P CA 1.707 64.615 63.100 -0.321 0.000 0.795 574 P CB -0.059 31.514 31.700 -0.211 0.000 0.775 575 W N -1.498 119.908 121.300 0.177 0.000 3.290 575 W HA 0.353 5.013 4.660 -0.001 0.000 0.287 575 W C 0.381 176.998 176.519 0.165 0.000 1.288 575 W CA -0.482 56.960 57.345 0.160 0.000 1.725 575 W CB -1.407 28.146 29.460 0.155 0.000 1.103 575 W HN -0.177 nan 8.180 nan 0.000 0.670 576 Q N 2.544 122.404 119.800 0.099 0.000 2.262 576 Q HA 0.272 4.611 4.340 -0.000 0.000 0.272 576 Q C -0.637 175.527 176.000 0.272 0.000 1.076 576 Q CA 0.126 56.036 55.803 0.179 0.000 0.905 576 Q CB 0.729 29.482 28.738 0.026 0.000 1.182 576 Q HN 0.146 nan 8.270 nan 0.000 0.390 577 V N 3.382 123.475 119.914 0.298 0.000 2.630 577 V HA 0.565 4.684 4.120 -0.000 0.000 0.305 577 V C -0.282 176.015 176.094 0.339 0.000 1.046 577 V CA -0.813 61.653 62.300 0.277 0.000 0.934 577 V CB 1.920 33.867 31.823 0.207 0.000 1.003 577 V HN 0.784 nan 8.190 nan 0.000 0.451 578 S N 4.081 119.929 115.700 0.246 0.000 2.530 578 S HA 0.539 5.009 4.470 -0.000 0.000 0.322 578 S C -0.830 173.822 174.600 0.086 0.000 1.085 578 S CA -0.553 57.784 58.200 0.227 0.000 1.096 578 S CB 0.469 63.648 63.200 -0.035 0.000 0.988 578 S HN 0.655 nan 8.310 nan 0.000 0.466 579 L N 5.649 126.834 121.223 -0.063 0.000 2.319 579 L HA 0.577 4.917 4.340 -0.000 0.000 0.280 579 L C -0.037 176.668 176.870 -0.276 0.000 1.099 579 L CA -0.229 54.499 54.840 -0.186 0.000 0.828 579 L CB 0.684 42.516 42.059 -0.380 0.000 1.150 579 L HN 0.770 nan 8.230 nan 0.000 0.442 580 R N 1.106 121.630 120.500 0.039 0.000 2.836 580 R HA 0.414 4.754 4.340 -0.000 0.000 0.269 580 R C -0.502 176.033 176.300 0.391 0.000 1.010 580 R CA -0.675 55.555 56.100 0.217 0.000 0.930 580 R CB 1.950 32.322 30.300 0.120 0.000 1.218 580 R HN 0.671 nan 8.270 nan 0.000 0.473 581 T N -1.832 112.948 114.554 0.377 0.000 2.766 581 T HA 0.128 4.477 4.350 -0.000 0.000 0.295 581 T C 1.181 175.947 174.700 0.109 0.000 1.024 581 T CA -0.499 61.697 62.100 0.160 0.000 1.018 581 T CB 1.048 69.957 68.868 0.069 0.000 1.002 581 T HN 0.591 nan 8.240 nan 0.000 0.532 582 R N -0.447 120.081 120.500 0.045 0.000 2.096 582 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 582 R C 2.114 178.476 176.300 0.103 0.000 1.139 582 R CA 1.747 57.880 56.100 0.055 0.000 0.952 582 R CB -0.602 29.714 30.300 0.026 0.000 0.854 582 R HN 0.741 nan 8.270 nan 0.000 0.436 583 F N 0.024 119.961 119.950 -0.022 0.000 2.333 583 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 583 F C 1.113 176.913 175.800 0.001 0.000 1.083 583 F CA 1.707 59.698 58.000 -0.015 0.000 1.395 583 F CB 0.151 39.137 39.000 -0.024 0.000 1.056 583 F HN 0.306 nan 8.300 nan 0.000 0.529 584 G N 0.743 109.528 108.800 -0.024 0.000 2.151 584 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.156 584 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.156 584 G C -0.155 174.740 174.900 -0.009 0.000 1.017 584 G CA 0.032 45.071 45.100 -0.102 0.000 0.686 584 G HN 0.306 nan 8.290 nan 0.000 0.503 585 M N 1.403 121.089 119.600 0.144 0.000 2.180 585 M HA 0.629 5.109 4.480 -0.000 0.000 0.350 585 M C 0.082 176.548 176.300 0.277 0.000 1.125 585 M CA -1.325 54.094 55.300 0.199 0.000 1.031 585 M CB 0.664 33.410 32.600 0.243 0.000 1.623 585 M HN 0.360 nan 8.290 nan 0.000 0.451 586 H N 4.940 124.073 119.070 0.105 0.000 2.690 586 H HA 0.375 4.931 4.556 -0.001 0.000 0.314 586 H C -0.315 175.136 175.328 0.206 0.000 1.069 586 H CA 0.323 56.409 56.048 0.062 0.000 1.436 586 H CB 0.366 30.059 29.762 -0.116 0.000 1.462 586 H HN 0.675 nan 8.280 nan 0.000 0.511 587 F N 0.941 120.672 119.950 -0.364 0.000 2.876 587 F HA 0.420 4.946 4.527 -0.000 0.000 0.344 587 F C -0.488 175.207 175.800 -0.175 0.000 1.029 587 F CA -0.832 57.071 58.000 -0.162 0.000 1.154 587 F CB -0.214 38.810 39.000 0.039 0.000 1.040 587 F HN 0.419 nan 8.300 nan 0.000 0.576 588 c N 0.616 118.604 118.600 -1.020 0.000 3.236 588 c HA 0.879 5.449 4.570 -0.000 0.000 0.312 588 c C 0.582 174.465 174.090 -0.345 0.000 1.374 588 c CA -0.383 55.637 56.329 -0.515 0.000 1.455 588 c CB 1.275 43.521 42.510 -0.441 0.000 1.834 588 c HN 0.693 nan 8.230 nan 0.000 0.460 589 G N -0.330 108.466 108.800 -0.006 0.000 2.644 589 G HA2 0.852 4.812 3.960 -0.000 0.000 0.307 589 G HA3 0.852 4.812 3.960 -0.000 0.000 0.307 589 G C -0.569 174.405 174.900 0.124 0.000 1.250 589 G CA 0.060 45.261 45.100 0.168 0.000 0.996 589 G HN 1.345 nan 8.290 nan 0.000 0.489 590 G N -1.924 106.981 108.800 0.176 0.000 2.550 590 G HA2 0.564 4.523 3.960 -0.000 0.000 0.293 590 G HA3 0.564 4.523 3.960 -0.000 0.000 0.293 590 G C -1.457 173.570 174.900 0.212 0.000 1.402 590 G CA -0.368 44.831 45.100 0.164 0.000 0.784 590 G HN 0.733 nan 8.290 nan 0.000 0.482 591 T N 0.811 115.490 114.554 0.209 0.000 2.881 591 T HA 0.432 4.782 4.350 -0.000 0.000 0.291 591 T C -0.589 174.253 174.700 0.237 0.000 0.990 591 T CA -0.359 61.894 62.100 0.255 0.000 0.976 591 T CB 1.599 70.590 68.868 0.205 0.000 0.970 591 T HN 0.596 nan 8.240 nan 0.000 0.438 592 L N 5.463 126.855 121.223 0.282 0.000 2.462 592 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 592 L C 0.847 177.853 176.870 0.227 0.000 1.166 592 L CA 0.314 55.302 54.840 0.247 0.000 0.880 592 L CB -0.050 42.162 42.059 0.255 0.000 1.142 592 L HN 0.781 nan 8.230 nan 0.000 0.473 593 I N 0.596 121.282 120.570 0.194 0.000 4.227 593 I HA 0.434 4.603 4.170 -0.000 0.000 0.334 593 I C 0.475 176.678 176.117 0.145 0.000 1.341 593 I CA -0.074 61.309 61.300 0.138 0.000 1.123 593 I CB 0.328 38.383 38.000 0.091 0.000 1.097 593 I HN 0.553 nan 8.210 nan 0.000 0.399 594 S N 0.175 115.997 115.700 0.203 0.000 2.565 594 S HA 0.406 4.876 4.470 -0.000 0.000 0.274 594 S C -2.355 172.370 174.600 0.208 0.000 1.144 594 S CA -0.583 57.745 58.200 0.213 0.000 0.849 594 S CB 1.621 64.990 63.200 0.282 0.000 1.103 594 S HN -0.208 nan 8.310 nan 0.000 0.455 595 P HA -0.110 nan 4.420 nan 0.000 0.218 595 P C 0.372 177.710 177.300 0.063 0.000 1.150 595 P CA 1.500 64.668 63.100 0.114 0.000 0.841 595 P CB 0.156 31.914 31.700 0.098 0.000 0.784 596 E N -3.831 116.396 120.200 0.044 0.000 2.498 596 E HA 0.056 4.406 4.350 -0.000 0.000 0.203 596 E C -0.360 175.986 176.600 -0.424 0.000 1.013 596 E CA -0.146 56.120 56.400 -0.223 0.000 0.927 596 E CB 0.204 29.681 29.700 -0.372 0.000 1.012 596 E HN 0.297 nan 8.360 nan 0.000 0.482 597 W N 0.350 121.674 121.300 0.039 0.000 2.883 597 W HA 0.486 5.146 4.660 -0.001 0.000 0.335 597 W C -0.842 175.711 176.519 0.056 0.000 1.083 597 W CA -0.729 56.637 57.345 0.035 0.000 1.233 597 W CB 1.286 30.740 29.460 -0.011 0.000 1.412 597 W HN -0.374 nan 8.180 nan 0.000 0.490 598 V N 4.473 124.567 119.914 0.300 0.000 2.487 598 V HA 0.391 4.511 4.120 -0.000 0.000 0.298 598 V C -0.820 175.404 176.094 0.216 0.000 1.028 598 V CA -1.026 61.406 62.300 0.219 0.000 0.860 598 V CB 1.508 33.425 31.823 0.157 0.000 0.991 598 V HN 0.410 nan 8.190 nan 0.000 0.427 599 L N 5.055 126.392 121.223 0.189 0.000 2.275 599 L HA 0.796 5.135 4.340 -0.000 0.000 0.288 599 L C 0.115 177.078 176.870 0.154 0.000 1.046 599 L CA 1.102 56.047 54.840 0.175 0.000 0.805 599 L CB 1.619 43.773 42.059 0.159 0.000 1.193 599 L HN 0.828 nan 8.230 nan 0.000 0.426 600 T N 3.233 117.870 114.554 0.139 0.000 2.716 600 T HA 0.827 5.176 4.350 -0.000 0.000 0.286 600 T C -1.033 173.730 174.700 0.105 0.000 1.052 600 T CA -0.143 62.024 62.100 0.113 0.000 1.024 600 T CB 1.272 70.182 68.868 0.069 0.000 1.349 600 T HN 0.837 nan 8.240 nan 0.000 0.525 601 A N 0.709 123.595 122.820 0.110 0.000 2.331 601 A HA 0.699 5.018 4.320 -0.000 0.000 0.283 601 A C 1.532 179.154 177.584 0.064 0.000 1.142 601 A CA 0.224 52.330 52.037 0.114 0.000 0.812 601 A CB 0.157 19.279 19.000 0.203 0.000 1.074 601 A HN 1.176 nan 8.150 nan 0.000 0.497 602 A N 1.125 123.958 122.820 0.021 0.000 1.892 602 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 602 A C 1.844 179.368 177.584 -0.100 0.000 1.188 602 A CA 2.390 54.404 52.037 -0.039 0.000 0.631 602 A CB -1.132 17.828 19.000 -0.066 0.000 0.822 602 A HN 1.114 nan 8.150 nan 0.000 0.447 603 H N -1.469 117.480 119.070 -0.201 0.000 2.543 603 H HA -0.083 4.472 4.556 -0.001 0.000 0.286 603 H C 1.764 176.772 175.328 -0.534 0.000 1.037 603 H CA 1.359 57.115 56.048 -0.487 0.000 1.250 603 H CB -0.341 28.839 29.762 -0.971 0.000 1.373 603 H HN 0.487 nan 8.280 nan 0.000 0.580 604 c N -0.053 118.462 118.600 -0.142 0.000 2.432 604 c HA -0.043 4.527 4.570 -0.000 0.000 0.282 604 c C 2.201 176.350 174.090 0.098 0.000 1.388 604 c CA 0.485 56.854 56.329 0.067 0.000 1.777 604 c CB -0.859 41.745 42.510 0.156 0.000 1.882 604 c HN 0.578 nan 8.230 nan 0.000 0.520 605 L N 0.625 121.800 121.223 -0.082 0.000 2.645 605 L HA 0.049 4.389 4.340 -0.000 0.000 0.235 605 L C 2.141 178.970 176.870 -0.069 0.000 1.150 605 L CA 0.441 55.252 54.840 -0.048 0.000 0.911 605 L CB -0.569 41.409 42.059 -0.135 0.000 1.077 605 L HN 0.299 nan 8.230 nan 0.000 0.438 606 E N 0.710 120.745 120.200 -0.276 0.000 2.427 606 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 606 E C 1.873 178.357 176.600 -0.193 0.000 1.028 606 E CA 0.368 56.547 56.400 -0.369 0.000 0.864 606 E CB 0.282 29.488 29.700 -0.823 0.000 0.813 606 E HN 0.414 nan 8.360 nan 0.000 0.514 607 K N 0.210 120.548 120.400 -0.104 0.000 2.001 607 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 607 K C 0.828 177.334 176.600 -0.156 0.000 1.048 607 K CA 0.924 57.101 56.287 -0.184 0.000 0.932 607 K CB 0.161 32.445 32.500 -0.361 0.000 0.715 607 K HN -0.022 nan 8.250 nan 0.000 0.437 608 S N -1.415 114.250 115.700 -0.057 0.000 2.570 608 S HA 0.347 4.816 4.470 -0.000 0.000 0.270 608 S C -2.480 172.173 174.600 0.089 0.000 1.149 608 S CA -1.281 56.881 58.200 -0.063 0.000 0.837 608 S CB 2.154 65.223 63.200 -0.217 0.000 1.124 608 S HN 0.072 nan 8.310 nan 0.000 0.465 609 P HA 0.126 nan 4.420 nan 0.000 0.228 609 P C -0.361 176.977 177.300 0.063 0.000 1.166 609 P CA 0.088 63.212 63.100 0.040 0.000 0.812 609 P CB -0.006 31.690 31.700 -0.007 0.000 0.857 610 R N 2.027 122.558 120.500 0.053 0.000 2.267 610 R HA 0.279 4.619 4.340 -0.000 0.000 0.319 610 R C -1.729 174.657 176.300 0.142 0.000 1.067 610 R CA -1.822 54.309 56.100 0.051 0.000 0.936 610 R CB -0.337 29.965 30.300 0.003 0.000 1.006 610 R HN 0.027 nan 8.270 nan 0.000 0.452 611 P HA -0.239 nan 4.420 nan 0.000 0.221 611 P C 1.140 178.566 177.300 0.211 0.000 1.145 611 P CA 1.390 64.624 63.100 0.224 0.000 0.795 611 P CB 0.180 31.912 31.700 0.054 0.000 0.775 612 S N -0.569 115.186 115.700 0.092 0.000 2.442 612 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 612 S C 1.900 176.509 174.600 0.015 0.000 1.007 612 S CA 1.284 59.512 58.200 0.047 0.000 0.965 612 S CB -1.379 61.829 63.200 0.013 0.000 0.773 612 S HN 0.095 nan 8.310 nan 0.000 0.504 613 S N 0.276 115.945 115.700 -0.052 0.000 2.561 613 S HA 0.234 4.703 4.470 -0.000 0.000 0.225 613 S C -0.390 174.017 174.600 -0.322 0.000 0.977 613 S CA 0.029 58.087 58.200 -0.237 0.000 0.926 613 S CB -0.273 62.673 63.200 -0.422 0.000 0.769 613 S HN 0.661 nan 8.310 nan 0.000 0.533 614 Y N 1.306 121.642 120.300 0.059 0.000 2.387 614 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 614 Y C 0.170 176.112 175.900 0.069 0.000 1.067 614 Y CA -0.970 57.188 58.100 0.098 0.000 1.114 614 Y CB 1.020 39.540 38.460 0.100 0.000 1.208 614 Y HN -0.199 nan 8.280 nan 0.000 0.458 615 K N 1.820 122.363 120.400 0.237 0.000 2.427 615 K HA 0.694 5.013 4.320 -0.000 0.000 0.252 615 K C -2.047 174.623 176.600 0.117 0.000 0.931 615 K CA -0.681 55.686 56.287 0.133 0.000 0.793 615 K CB 1.932 34.484 32.500 0.087 0.000 1.211 615 K HN 0.544 nan 8.250 nan 0.000 0.426 616 V N 5.142 125.105 119.914 0.081 0.000 2.398 616 V HA 0.362 4.481 4.120 -0.000 0.000 0.286 616 V C -0.494 175.631 176.094 0.052 0.000 1.026 616 V CA -0.864 61.478 62.300 0.070 0.000 0.868 616 V CB 1.334 33.199 31.823 0.070 0.000 0.982 616 V HN 0.628 nan 8.190 nan 0.000 0.443 617 I N 6.664 127.263 120.570 0.048 0.000 2.312 617 I HA 0.434 4.603 4.170 -0.000 0.000 0.290 617 I C -0.187 175.973 176.117 0.071 0.000 1.008 617 I CA 0.212 61.526 61.300 0.025 0.000 1.226 617 I CB 1.128 39.105 38.000 -0.039 0.000 1.371 617 I HN 0.380 nan 8.210 nan 0.000 0.468 618 L N 5.491 126.758 121.223 0.073 0.000 2.346 618 L HA 0.701 5.040 4.340 -0.000 0.000 0.274 618 L C 0.984 177.932 176.870 0.130 0.000 1.007 618 L CA -0.723 54.188 54.840 0.118 0.000 0.818 618 L CB 1.729 43.854 42.059 0.109 0.000 1.284 618 L HN 0.780 nan 8.230 nan 0.000 0.424 619 G N 1.501 110.422 108.800 0.202 0.000 2.141 619 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.242 619 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.242 619 G C 0.158 175.320 174.900 0.437 0.000 0.982 619 G CA 0.058 45.344 45.100 0.311 0.000 0.662 619 G HN 0.927 nan 8.290 nan 0.000 0.527 620 A N -0.934 122.086 122.820 0.333 0.000 2.264 620 A HA 0.842 5.162 4.320 -0.000 0.000 0.304 620 A C 0.739 178.598 177.584 0.457 0.000 1.100 620 A CA 0.643 52.885 52.037 0.341 0.000 0.839 620 A CB 0.846 19.946 19.000 0.167 0.000 1.121 620 A HN 0.675 nan 8.150 nan 0.000 0.496 621 H N -0.721 118.513 119.070 0.273 0.000 1.955 621 H HA 0.147 4.703 4.556 -0.000 0.000 0.196 621 H C -0.016 175.510 175.328 0.330 0.000 0.891 621 H CA 0.359 56.515 56.048 0.179 0.000 1.001 621 H CB 0.376 30.080 29.762 -0.098 0.000 1.195 621 H HN 0.640 nan 8.280 nan 0.000 0.384 622 Q N 2.429 122.352 119.800 0.205 0.000 2.294 622 Q HA 0.060 4.400 4.340 -0.000 0.000 0.257 622 Q C 0.808 176.803 176.000 -0.007 0.000 0.955 622 Q CA 0.154 56.019 55.803 0.103 0.000 0.936 622 Q CB 1.320 30.116 28.738 0.096 0.000 1.188 622 Q HN 0.432 nan 8.270 nan 0.000 0.420 623 E N 2.586 122.709 120.200 -0.128 0.000 2.077 623 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 623 E C 0.843 177.266 176.600 -0.295 0.000 0.989 623 E CA 1.528 57.639 56.400 -0.481 0.000 0.800 623 E CB 0.346 29.653 29.700 -0.655 0.000 0.746 623 E HN 0.642 nan 8.360 nan 0.000 0.452 624 V N 1.169 120.986 119.914 -0.162 0.000 2.278 624 V HA -0.093 4.027 4.120 -0.000 0.000 0.238 624 V C 0.898 176.938 176.094 -0.090 0.000 1.039 624 V CA 0.934 63.165 62.300 -0.116 0.000 1.017 624 V CB -0.379 31.401 31.823 -0.073 0.000 0.657 624 V HN 0.161 nan 8.190 nan 0.000 0.462 625 N N 2.308 120.976 118.700 -0.054 0.000 2.739 625 N HA 0.281 5.021 4.740 -0.000 0.000 0.266 625 N C -0.432 175.058 175.510 -0.033 0.000 1.168 625 N CA 0.112 53.139 53.050 -0.038 0.000 1.055 625 N CB -0.159 38.320 38.487 -0.014 0.000 1.393 625 N HN 0.360 nan 8.380 nan 0.000 0.514 626 L N 1.121 122.306 121.223 -0.063 0.000 2.559 626 L HA -0.055 4.285 4.340 -0.000 0.000 0.282 626 L C 1.017 177.850 176.870 -0.063 0.000 1.232 626 L CA 0.054 54.851 54.840 -0.071 0.000 0.885 626 L CB 0.162 42.158 42.059 -0.106 0.000 1.131 626 L HN 0.209 nan 8.230 nan 0.000 0.498 627 E N 4.904 125.065 120.200 -0.065 0.000 2.422 627 E HA -0.019 4.330 4.350 -0.000 0.000 0.260 627 E C -1.358 175.148 176.600 -0.158 0.000 1.108 627 E CA -0.946 55.417 56.400 -0.062 0.000 0.943 627 E CB -0.022 29.690 29.700 0.020 0.000 0.961 627 E HN 0.393 nan 8.360 nan 0.000 0.443 628 P HA -0.208 nan 4.420 nan 0.000 0.220 628 P C 0.758 178.029 177.300 -0.049 0.000 1.148 628 P CA 1.527 64.606 63.100 -0.034 0.000 0.803 628 P CB 0.008 31.723 31.700 0.024 0.000 0.782 629 H N -1.104 117.955 119.070 -0.018 0.000 2.548 629 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 629 H C 0.412 175.729 175.328 -0.020 0.000 0.975 629 H CA -0.138 55.890 56.048 -0.034 0.000 1.195 629 H CB -1.132 28.582 29.762 -0.080 0.000 1.397 629 H HN -0.133 nan 8.280 nan 0.000 0.572 630 V N 2.728 122.325 119.914 -0.527 0.000 2.720 630 V HA -0.116 4.004 4.120 -0.000 0.000 0.307 630 V C 0.412 176.453 176.094 -0.089 0.000 1.071 630 V CA 0.668 62.797 62.300 -0.285 0.000 1.199 630 V CB 0.598 32.278 31.823 -0.239 0.000 0.900 630 V HN 0.472 nan 8.190 nan 0.000 0.494 631 Q N 3.680 123.468 119.800 -0.020 0.000 2.271 631 Q HA 0.469 4.808 4.340 -0.000 0.000 0.258 631 Q C -0.679 175.323 176.000 0.003 0.000 0.936 631 Q CA -0.382 55.424 55.803 0.005 0.000 0.909 631 Q CB 1.976 30.735 28.738 0.035 0.000 1.253 631 Q HN 0.695 nan 8.270 nan 0.000 0.440 632 E N 3.155 123.354 120.200 -0.002 0.000 2.145 632 E HA 0.412 4.762 4.350 -0.000 0.000 0.262 632 E C -0.984 175.623 176.600 0.010 0.000 0.883 632 E CA -0.241 56.160 56.400 0.001 0.000 0.748 632 E CB 1.365 31.056 29.700 -0.015 0.000 1.140 632 E HN 0.436 nan 8.360 nan 0.000 0.417 633 I N 2.319 122.902 120.570 0.022 0.000 2.436 633 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 633 I C 0.129 176.264 176.117 0.030 0.000 1.010 633 I CA -0.734 60.578 61.300 0.020 0.000 1.098 633 I CB 1.910 39.920 38.000 0.017 0.000 1.266 633 I HN 0.458 nan 8.210 nan 0.000 0.434 634 E N 5.207 125.422 120.200 0.026 0.000 2.373 634 E HA 0.254 4.604 4.350 -0.000 0.000 0.267 634 E C -0.978 175.642 176.600 0.033 0.000 1.032 634 E CA -0.508 55.916 56.400 0.041 0.000 0.889 634 E CB 1.250 30.969 29.700 0.031 0.000 0.984 634 E HN 0.344 nan 8.360 nan 0.000 0.425 635 V N 4.026 123.979 119.914 0.066 0.000 2.614 635 V HA -0.008 4.112 4.120 -0.000 0.000 0.291 635 V C 1.141 177.248 176.094 0.022 0.000 1.049 635 V CA 0.630 62.954 62.300 0.040 0.000 1.038 635 V CB 1.332 33.206 31.823 0.084 0.000 0.980 635 V HN 0.873 nan 8.190 nan 0.000 0.481 636 S N 3.796 119.480 115.700 -0.027 0.000 2.524 636 S HA 0.343 4.812 4.470 -0.000 0.000 0.222 636 S C 0.646 175.218 174.600 -0.046 0.000 1.040 636 S CA -0.420 57.763 58.200 -0.029 0.000 0.915 636 S CB 0.519 63.693 63.200 -0.044 0.000 0.831 636 S HN 0.599 nan 8.310 nan 0.000 0.492 637 R N 0.339 120.796 120.500 -0.071 0.000 2.740 637 R HA 0.664 5.004 4.340 -0.000 0.000 0.273 637 R C -1.673 174.478 176.300 -0.248 0.000 0.998 637 R CA -0.572 55.425 56.100 -0.172 0.000 0.900 637 R CB 1.525 31.796 30.300 -0.048 0.000 1.223 637 R HN 0.231 nan 8.270 nan 0.000 0.466 638 L N 1.802 122.697 121.223 -0.546 0.000 2.408 638 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 638 L C -1.142 175.355 176.870 -0.622 0.000 0.986 638 L CA -0.739 53.881 54.840 -0.368 0.000 0.820 638 L CB 1.637 43.564 42.059 -0.220 0.000 1.303 638 L HN 0.411 nan 8.230 nan 0.000 0.411 639 F N 3.114 123.155 119.950 0.152 0.000 2.562 639 F HA 0.468 4.995 4.527 -0.000 0.000 0.319 639 F C -0.367 175.607 175.800 0.290 0.000 1.154 639 F CA -0.598 57.536 58.000 0.223 0.000 0.931 639 F CB 1.894 41.040 39.000 0.242 0.000 1.198 639 F HN 0.184 nan 8.300 nan 0.000 0.444 640 L N 3.340 124.767 121.223 0.340 0.000 2.334 640 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 640 L C 0.198 177.107 176.870 0.065 0.000 1.075 640 L CA -0.153 54.783 54.840 0.161 0.000 0.804 640 L CB 0.934 43.011 42.059 0.030 0.000 1.174 640 L HN 0.530 nan 8.230 nan 0.000 0.438 641 E N 6.937 126.894 120.200 -0.406 0.000 2.217 641 E HA 0.123 4.473 4.350 -0.000 0.000 0.279 641 E C -2.033 174.209 176.600 -0.596 0.000 1.068 641 E CA -1.878 53.807 56.400 -1.191 0.000 0.882 641 E CB 1.202 29.966 29.700 -1.560 0.000 1.039 641 E HN 0.517 nan 8.360 nan 0.000 0.418 642 P HA -0.214 nan 4.420 nan 0.000 0.214 642 P C 1.293 178.499 177.300 -0.156 0.000 1.163 642 P CA 2.113 65.097 63.100 -0.194 0.000 0.883 642 P CB -0.089 31.557 31.700 -0.089 0.000 0.788 643 T N -2.393 112.065 114.554 -0.160 0.000 2.674 643 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 643 T C 2.020 176.693 174.700 -0.045 0.000 1.039 643 T CA 0.977 63.043 62.100 -0.057 0.000 1.150 643 T CB -0.408 68.472 68.868 0.020 0.000 0.864 643 T HN -0.020 nan 8.240 nan 0.000 0.427 644 R N 0.676 121.125 120.500 -0.084 0.000 2.316 644 R HA 0.318 4.658 4.340 -0.000 0.000 0.201 644 R C 0.668 176.888 176.300 -0.132 0.000 0.888 644 R CA 0.214 56.276 56.100 -0.064 0.000 1.041 644 R CB -0.042 30.268 30.300 0.018 0.000 1.115 644 R HN 0.538 nan 8.270 nan 0.000 0.559 645 K N 1.081 121.339 120.400 -0.237 0.000 3.117 645 K HA -0.157 4.163 4.320 -0.000 0.000 0.269 645 K C -0.317 176.180 176.600 -0.171 0.000 1.098 645 K CA 0.963 57.125 56.287 -0.208 0.000 0.785 645 K CB -0.800 31.628 32.500 -0.120 0.000 1.242 645 K HN 0.146 nan 8.250 nan 0.000 0.491 646 D N -0.013 120.249 120.400 -0.231 0.000 2.388 646 D HA 0.134 4.774 4.640 -0.000 0.000 0.208 646 D C 1.053 177.277 176.300 -0.126 0.000 1.035 646 D CA 0.651 54.572 54.000 -0.133 0.000 0.875 646 D CB 0.326 41.072 40.800 -0.091 0.000 0.984 646 D HN 0.515 nan 8.370 nan 0.000 0.508 647 I N -1.837 118.588 120.570 -0.242 0.000 2.910 647 I HA 0.789 4.958 4.170 -0.000 0.000 0.310 647 I C -0.814 175.276 176.117 -0.044 0.000 1.043 647 I CA -1.269 59.961 61.300 -0.116 0.000 1.053 647 I CB 2.389 40.319 38.000 -0.116 0.000 1.242 647 I HN -0.262 nan 8.210 nan 0.000 0.452 648 A N 4.195 127.078 122.820 0.106 0.000 2.539 648 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 648 A C -1.333 176.430 177.584 0.299 0.000 1.073 648 A CA -0.674 51.494 52.037 0.219 0.000 0.700 648 A CB 1.874 20.934 19.000 0.100 0.000 1.296 648 A HN 0.753 nan 8.150 nan 0.000 0.405 649 L N 1.206 122.673 121.223 0.406 0.000 2.325 649 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 649 L C -1.118 176.009 176.870 0.430 0.000 1.023 649 L CA -0.608 54.456 54.840 0.374 0.000 0.811 649 L CB 1.605 43.808 42.059 0.241 0.000 1.249 649 L HN 0.621 nan 8.230 nan 0.000 0.431 650 L N 4.073 125.512 121.223 0.361 0.000 2.343 650 L HA 0.470 4.809 4.340 -0.000 0.000 0.278 650 L C -0.320 176.644 176.870 0.157 0.000 0.996 650 L CA -0.521 54.447 54.840 0.213 0.000 0.831 650 L CB 1.763 43.863 42.059 0.069 0.000 1.232 650 L HN 0.488 nan 8.230 nan 0.000 0.413 651 K N 4.135 124.526 120.400 -0.015 0.000 2.227 651 K HA 0.532 4.852 4.320 -0.000 0.000 0.280 651 K C -0.699 175.708 176.600 -0.322 0.000 1.041 651 K CA -0.605 55.330 56.287 -0.588 0.000 0.905 651 K CB 0.985 32.937 32.500 -0.914 0.000 1.068 651 K HN 0.521 nan 8.250 nan 0.000 0.470 652 L N 3.266 124.294 121.223 -0.325 0.000 2.397 652 L HA 0.051 4.391 4.340 -0.000 0.000 0.271 652 L C 1.798 178.578 176.870 -0.151 0.000 1.148 652 L CA -0.294 54.449 54.840 -0.162 0.000 0.825 652 L CB 1.349 43.343 42.059 -0.108 0.000 1.117 652 L HN 0.837 nan 8.230 nan 0.000 0.456 653 S N 0.430 116.083 115.700 -0.079 0.000 2.419 653 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 653 S C 0.715 175.282 174.600 -0.055 0.000 1.019 653 S CA 0.684 58.850 58.200 -0.058 0.000 0.982 653 S CB -0.266 62.918 63.200 -0.025 0.000 0.789 653 S HN 0.774 nan 8.310 nan 0.000 0.490 654 S N 0.633 116.301 115.700 -0.052 0.000 2.564 654 S HA 0.652 5.121 4.470 -0.000 0.000 0.274 654 S C -3.467 171.108 174.600 -0.040 0.000 1.124 654 S CA -1.713 56.465 58.200 -0.037 0.000 0.869 654 S CB 1.764 64.955 63.200 -0.016 0.000 1.105 654 S HN 0.124 nan 8.310 nan 0.000 0.472 655 P HA 0.326 nan 4.420 nan 0.000 0.271 655 P C -0.130 177.178 177.300 0.014 0.000 1.220 655 P CA 0.010 63.103 63.100 -0.012 0.000 0.768 655 P CB 0.481 32.184 31.700 0.005 0.000 0.848 656 A N 3.910 126.746 122.820 0.028 0.000 2.483 656 A HA 0.218 4.537 4.320 -0.000 0.000 0.238 656 A C 0.252 177.871 177.584 0.059 0.000 1.070 656 A CA -0.286 51.780 52.037 0.047 0.000 0.770 656 A CB -0.051 18.990 19.000 0.067 0.000 1.008 656 A HN 0.415 nan 8.150 nan 0.000 0.497 657 V N 4.265 124.214 119.914 0.058 0.000 2.432 657 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 657 V C 0.122 176.261 176.094 0.076 0.000 1.046 657 V CA -0.484 61.855 62.300 0.065 0.000 0.945 657 V CB 0.749 32.605 31.823 0.054 0.000 0.992 657 V HN 0.606 nan 8.190 nan 0.000 0.471 658 I N 5.978 126.611 120.570 0.104 0.000 2.416 658 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 658 I C 0.788 176.979 176.117 0.123 0.000 1.051 658 I CA 0.589 61.965 61.300 0.127 0.000 1.375 658 I CB 0.692 38.812 38.000 0.199 0.000 1.407 658 I HN 0.883 nan 8.210 nan 0.000 0.516 659 T N 1.389 115.895 114.554 -0.081 0.000 2.626 659 T HA 0.312 4.662 4.350 -0.000 0.000 0.279 659 T C 0.629 174.737 174.700 -0.986 0.000 0.983 659 T CA -0.523 61.402 62.100 -0.290 0.000 1.059 659 T CB 1.449 70.207 68.868 -0.183 0.000 1.396 659 T HN 0.511 nan 8.240 nan 0.000 0.519 660 D N -0.347 119.481 120.400 -0.953 0.000 2.363 660 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 660 D C 0.988 176.972 176.300 -0.527 0.000 0.994 660 D CA 0.450 53.882 54.000 -0.947 0.000 0.890 660 D CB -0.041 40.465 40.800 -0.489 0.000 0.906 660 D HN 0.680 nan 8.370 nan 0.000 0.530 661 K N -0.268 119.871 120.400 -0.435 0.000 2.438 661 K HA 0.244 4.563 4.320 -0.000 0.000 0.206 661 K C -0.405 176.121 176.600 -0.124 0.000 1.081 661 K CA -0.088 56.018 56.287 -0.301 0.000 1.053 661 K CB 2.475 34.639 32.500 -0.561 0.000 0.908 661 K HN -0.080 nan 8.250 nan 0.000 0.556 662 V N 3.103 122.940 119.914 -0.128 0.000 2.385 662 V HA 0.423 4.542 4.120 -0.000 0.000 0.277 662 V C -0.940 175.166 176.094 0.021 0.000 1.012 662 V CA -0.572 61.728 62.300 -0.000 0.000 0.832 662 V CB 1.030 32.878 31.823 0.041 0.000 1.028 662 V HN 0.131 nan 8.190 nan 0.000 0.436 663 I N 5.839 126.469 120.570 0.100 0.000 2.619 663 I HA 0.491 4.660 4.170 -0.000 0.000 0.292 663 I C -2.692 173.648 176.117 0.373 0.000 1.100 663 I CA -2.215 59.210 61.300 0.208 0.000 1.043 663 I CB 3.317 41.444 38.000 0.212 0.000 1.239 663 I HN 0.348 nan 8.210 nan 0.000 0.420 664 P HA 0.225 nan 4.420 nan 0.000 0.272 664 P C -0.814 176.662 177.300 0.292 0.000 1.230 664 P CA -0.294 62.990 63.100 0.306 0.000 0.788 664 P CB 0.695 32.512 31.700 0.196 0.000 0.949 665 A N 1.056 123.922 122.820 0.078 0.000 2.282 665 A HA 0.447 4.766 4.320 -0.000 0.000 0.319 665 A C -0.069 177.395 177.584 -0.200 0.000 1.121 665 A CA -0.387 51.415 52.037 -0.391 0.000 0.836 665 A CB 0.141 18.606 19.000 -0.892 0.000 1.146 665 A HN 0.587 nan 8.150 nan 0.000 0.494 666 c N 0.735 119.197 118.600 -0.229 0.000 2.534 666 c HA 0.486 5.056 4.570 -0.000 0.000 0.385 666 c C 0.535 174.547 174.090 -0.131 0.000 1.264 666 c CA -0.261 55.989 56.329 -0.132 0.000 2.342 666 c CB -0.597 41.838 42.510 -0.126 0.000 2.564 666 c HN 0.680 nan 8.230 nan 0.000 0.603 667 L N 4.253 125.422 121.223 -0.091 0.000 2.352 667 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 667 L C -1.764 175.051 176.870 -0.092 0.000 1.034 667 L CA -1.291 53.507 54.840 -0.071 0.000 0.806 667 L CB 1.113 43.146 42.059 -0.044 0.000 1.244 667 L HN 0.497 nan 8.230 nan 0.000 0.447 668 P HA 0.177 nan 4.420 nan 0.000 0.280 668 P C -1.005 176.245 177.300 -0.083 0.000 1.272 668 P CA -0.558 62.466 63.100 -0.127 0.000 0.819 668 P CB 1.237 32.885 31.700 -0.087 0.000 1.122 669 S N 0.787 116.421 115.700 -0.110 0.000 2.564 669 S HA 0.239 4.708 4.470 -0.000 0.000 0.278 669 S C -2.097 172.517 174.600 0.023 0.000 1.333 669 S CA -1.139 57.036 58.200 -0.042 0.000 1.048 669 S CB -0.835 62.341 63.200 -0.040 0.000 0.900 669 S HN 0.365 nan 8.310 nan 0.000 0.505 670 P HA -0.053 nan 4.420 nan 0.000 0.261 670 P C -0.066 177.252 177.300 0.030 0.000 1.165 670 P CA 0.485 63.594 63.100 0.016 0.000 0.759 670 P CB -0.005 31.696 31.700 0.001 0.000 0.772 671 N N -1.292 117.412 118.700 0.007 0.000 2.753 671 N HA -0.261 4.479 4.740 -0.000 0.000 0.251 671 N C 0.017 175.544 175.510 0.030 0.000 1.097 671 N CA 0.859 53.903 53.050 -0.011 0.000 0.786 671 N CB -2.243 36.225 38.487 -0.032 0.000 1.137 671 N HN 0.595 nan 8.380 nan 0.000 0.566 672 Y N 1.156 121.430 120.300 -0.044 0.000 2.597 672 Y HA 0.241 4.791 4.550 -0.001 0.000 0.336 672 Y C 0.276 176.157 175.900 -0.032 0.000 1.216 672 Y CA 0.100 58.179 58.100 -0.035 0.000 1.463 672 Y CB 0.753 39.194 38.460 -0.033 0.000 1.303 672 Y HN -0.069 nan 8.280 nan 0.000 0.576 673 V N 7.629 127.131 119.914 -0.686 0.000 2.350 673 V HA 0.198 4.317 4.120 -0.000 0.000 0.285 673 V C -0.621 175.068 176.094 -0.675 0.000 1.014 673 V CA -1.089 60.928 62.300 -0.472 0.000 0.831 673 V CB 1.175 32.827 31.823 -0.286 0.000 1.000 673 V HN 0.651 nan 8.190 nan 0.000 0.433 674 V N 4.983 124.706 119.914 -0.318 0.000 2.599 674 V HA 0.294 4.414 4.120 -0.000 0.000 0.300 674 V C 1.033 177.052 176.094 -0.126 0.000 1.034 674 V CA 0.117 62.343 62.300 -0.124 0.000 1.115 674 V CB 0.997 32.852 31.823 0.053 0.000 0.934 674 V HN 0.990 nan 8.190 nan 0.000 0.485 675 A N 3.871 126.636 122.820 -0.091 0.000 2.386 675 A HA 0.270 4.589 4.320 -0.000 0.000 0.248 675 A C 0.290 177.854 177.584 -0.034 0.000 1.082 675 A CA -0.319 51.680 52.037 -0.064 0.000 0.789 675 A CB 0.029 19.009 19.000 -0.034 0.000 1.025 675 A HN 0.966 nan 8.150 nan 0.000 0.490 676 D N 0.065 120.445 120.400 -0.033 0.000 2.419 676 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 676 D C 0.941 177.232 176.300 -0.016 0.000 1.165 676 D CA 0.856 54.841 54.000 -0.024 0.000 0.882 676 D CB 0.322 41.110 40.800 -0.020 0.000 1.201 676 D HN 0.536 nan 8.370 nan 0.000 0.443 677 R N 0.085 120.574 120.500 -0.019 0.000 3.749 677 R HA -0.158 4.181 4.340 -0.000 0.000 0.476 677 R C -0.042 176.252 176.300 -0.011 0.000 0.814 677 R CA 1.128 57.220 56.100 -0.014 0.000 1.494 677 R CB -3.134 27.163 30.300 -0.004 0.000 2.164 677 R HN 0.575 nan 8.270 nan 0.000 0.473 678 T N 2.703 117.253 114.554 -0.007 0.000 2.905 678 T HA 0.067 4.417 4.350 -0.000 0.000 0.299 678 T C 0.577 175.264 174.700 -0.021 0.000 1.024 678 T CA 0.481 62.585 62.100 0.007 0.000 1.151 678 T CB 0.697 69.581 68.868 0.026 0.000 0.987 678 T HN 0.085 nan 8.240 nan 0.000 0.535 679 E N 1.309 121.502 120.200 -0.011 0.000 2.259 679 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 679 E C -0.568 175.969 176.600 -0.105 0.000 1.027 679 E CA -0.424 55.926 56.400 -0.084 0.000 0.838 679 E CB 0.555 30.220 29.700 -0.059 0.000 1.066 679 E HN 0.634 nan 8.360 nan 0.000 0.401 680 c N 2.572 121.005 118.600 -0.279 0.000 3.285 680 c HA 0.611 5.180 4.570 -0.000 0.000 0.320 680 c C -1.160 172.579 174.090 -0.586 0.000 1.411 680 c CA -0.956 55.240 56.329 -0.221 0.000 1.429 680 c CB 0.754 43.186 42.510 -0.131 0.000 1.812 680 c HN 0.646 nan 8.230 nan 0.000 0.454 681 F N 1.189 121.120 119.950 -0.032 0.000 2.588 681 F HA 0.778 5.305 4.527 -0.001 0.000 0.314 681 F C 0.063 175.700 175.800 -0.272 0.000 1.069 681 F CA -0.822 57.089 58.000 -0.149 0.000 0.931 681 F CB 1.170 40.045 39.000 -0.208 0.000 1.260 681 F HN 0.491 nan 8.300 nan 0.000 0.465 682 I N -0.209 120.306 120.570 -0.091 0.000 2.569 682 I HA 0.893 5.063 4.170 -0.000 0.000 0.296 682 I C -0.787 175.196 176.117 -0.222 0.000 1.028 682 I CA -0.589 60.627 61.300 -0.140 0.000 1.082 682 I CB 2.190 40.162 38.000 -0.046 0.000 1.264 682 I HN 0.619 nan 8.210 nan 0.000 0.429 683 T N 1.385 115.768 114.554 -0.286 0.000 2.906 683 T HA 0.978 5.328 4.350 -0.000 0.000 0.295 683 T C -0.121 174.420 174.700 -0.265 0.000 1.075 683 T CA -0.526 61.336 62.100 -0.397 0.000 1.005 683 T CB 1.855 70.295 68.868 -0.713 0.000 1.136 683 T HN 1.465 nan 8.240 nan 0.000 0.498 684 G N -0.390 108.191 108.800 -0.365 0.000 2.324 684 G HA2 0.335 4.294 3.960 -0.000 0.000 0.293 684 G HA3 0.335 4.294 3.960 -0.000 0.000 0.293 684 G C -1.493 173.176 174.900 -0.385 0.000 1.297 684 G CA -0.854 44.072 45.100 -0.290 0.000 0.853 684 G HN 0.679 nan 8.290 nan 0.000 0.535 685 W N 1.215 122.489 121.300 -0.043 0.000 2.862 685 W HA 0.313 4.973 4.660 -0.001 0.000 0.426 685 W C 1.502 178.012 176.519 -0.015 0.000 0.950 685 W CA 0.134 57.421 57.345 -0.097 0.000 2.150 685 W CB 0.860 30.150 29.460 -0.283 0.000 1.161 685 W HN 0.871 nan 8.180 nan 0.000 0.696 686 G N 1.146 110.044 108.800 0.163 0.000 2.418 686 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 686 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 686 G C 0.413 175.364 174.900 0.084 0.000 1.158 686 G CA 0.570 45.745 45.100 0.125 0.000 0.771 686 G HN 0.181 nan 8.290 nan 0.000 0.545 687 E N 0.609 120.842 120.200 0.055 0.000 2.134 687 E HA 0.337 4.686 4.350 -0.000 0.000 0.278 687 E C -0.801 175.828 176.600 0.049 0.000 0.959 687 E CA -0.291 56.134 56.400 0.041 0.000 0.783 687 E CB 1.331 31.044 29.700 0.021 0.000 1.095 687 E HN -0.079 nan 8.360 nan 0.000 0.399 688 T N 3.699 118.282 114.554 0.048 0.000 2.727 688 T HA 0.054 4.403 4.350 -0.000 0.000 0.295 688 T C 0.295 175.014 174.700 0.030 0.000 0.915 688 T CA -0.032 62.094 62.100 0.044 0.000 1.066 688 T CB 0.586 69.477 68.868 0.038 0.000 0.891 688 T HN 0.382 nan 8.240 nan 0.000 0.516 689 Q N 1.620 121.438 119.800 0.030 0.000 2.306 689 Q HA 0.470 4.810 4.340 -0.000 0.000 0.175 689 Q C 1.315 177.323 176.000 0.014 0.000 1.107 689 Q CA -0.321 55.499 55.803 0.028 0.000 1.170 689 Q CB 0.286 29.048 28.738 0.040 0.000 1.376 689 Q HN 0.796 nan 8.270 nan 0.000 0.618 690 G N -0.974 107.835 108.800 0.016 0.000 3.137 690 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.163 690 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.163 690 G C 0.664 175.507 174.900 -0.096 0.000 1.602 690 G CA 0.293 45.379 45.100 -0.023 0.000 1.067 690 G HN 0.568 nan 8.290 nan 0.000 0.568 691 T N 0.492 114.907 114.554 -0.233 0.000 2.904 691 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 691 T C 1.472 175.837 174.700 -0.558 0.000 1.059 691 T CA 1.080 62.876 62.100 -0.507 0.000 1.137 691 T CB -0.251 68.080 68.868 -0.894 0.000 0.879 691 T HN 0.228 nan 8.240 nan 0.000 0.467 692 F N 0.023 119.983 119.950 0.018 0.000 2.641 692 F HA 0.493 5.020 4.527 -0.000 0.000 0.302 692 F C 1.724 177.538 175.800 0.024 0.000 1.098 692 F CA -0.610 57.403 58.000 0.021 0.000 1.318 692 F CB 0.529 39.541 39.000 0.019 0.000 1.035 692 F HN 0.159 nan 8.300 nan 0.000 0.551 693 G N -0.533 108.341 108.800 0.124 0.000 3.873 693 G HA2 0.385 4.344 3.960 -0.000 0.000 0.232 693 G HA3 0.385 4.344 3.960 -0.000 0.000 0.232 693 G C 0.189 175.117 174.900 0.046 0.000 1.097 693 G CA 0.110 45.263 45.100 0.087 0.000 0.889 693 G HN 0.263 nan 8.290 nan 0.000 0.532 694 A N 0.532 123.369 122.820 0.029 0.000 2.548 694 A HA 0.474 4.794 4.320 -0.000 0.000 0.247 694 A C 1.779 179.385 177.584 0.037 0.000 1.067 694 A CA 1.327 53.378 52.037 0.023 0.000 0.757 694 A CB -0.407 18.590 19.000 -0.004 0.000 0.996 694 A HN 1.841 nan 8.150 nan 0.000 0.504 695 G N 1.338 110.177 108.800 0.065 0.000 2.184 695 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 695 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 695 G C 0.061 175.059 174.900 0.164 0.000 0.975 695 G CA 0.562 45.715 45.100 0.087 0.000 0.642 695 G HN 0.827 nan 8.290 nan 0.000 0.536 696 L N 0.091 121.360 121.223 0.077 0.000 2.343 696 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 696 L C 0.850 177.530 176.870 -0.317 0.000 1.056 696 L CA -1.380 53.378 54.840 -0.137 0.000 0.804 696 L CB 1.330 43.295 42.059 -0.155 0.000 1.203 696 L HN 0.113 nan 8.230 nan 0.000 0.440 697 L N 3.640 124.434 121.223 -0.715 0.000 2.499 697 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 697 L C -0.158 176.412 176.870 -0.499 0.000 1.195 697 L CA 0.838 55.068 54.840 -1.015 0.000 0.882 697 L CB -0.185 41.366 42.059 -0.847 0.000 1.133 697 L HN 0.475 nan 8.230 nan 0.000 0.483 698 K N 4.512 124.650 120.400 -0.436 0.000 2.295 698 K HA 0.550 4.870 4.320 -0.000 0.000 0.239 698 K C -1.043 175.448 176.600 -0.181 0.000 0.991 698 K CA -0.752 55.412 56.287 -0.205 0.000 0.845 698 K CB 2.295 34.715 32.500 -0.133 0.000 1.197 698 K HN 0.762 nan 8.250 nan 0.000 0.441 699 E N -0.460 119.696 120.200 -0.073 0.000 2.408 699 E HA 0.748 5.098 4.350 -0.000 0.000 0.275 699 E C -1.709 174.923 176.600 0.053 0.000 0.935 699 E CA -1.256 55.117 56.400 -0.046 0.000 0.775 699 E CB 2.193 31.923 29.700 0.050 0.000 1.277 699 E HN 0.531 nan 8.360 nan 0.000 0.455 700 A N 1.772 124.652 122.820 0.100 0.000 2.517 700 A HA 0.354 4.674 4.320 -0.000 0.000 0.297 700 A C -1.317 176.334 177.584 0.112 0.000 1.050 700 A CA -0.719 51.387 52.037 0.115 0.000 0.694 700 A CB 2.043 21.069 19.000 0.044 0.000 1.277 700 A HN 0.617 nan 8.150 nan 0.000 0.400 701 Q N 1.664 121.488 119.800 0.039 0.000 2.256 701 Q HA 0.702 5.042 4.340 -0.000 0.000 0.254 701 Q C -1.635 174.236 176.000 -0.215 0.000 0.916 701 Q CA -0.276 55.305 55.803 -0.371 0.000 0.932 701 Q CB 0.722 29.224 28.738 -0.394 0.000 1.207 701 Q HN 0.703 nan 8.270 nan 0.000 0.426 702 L N 6.421 127.466 121.223 -0.298 0.000 2.436 702 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 702 L C -2.373 174.377 176.870 -0.201 0.000 0.974 702 L CA -2.218 52.498 54.840 -0.207 0.000 0.826 702 L CB 2.435 44.358 42.059 -0.226 0.000 1.291 702 L HN 0.637 nan 8.230 nan 0.000 0.406 703 P HA 0.144 nan 4.420 nan 0.000 0.284 703 P C -0.481 176.760 177.300 -0.098 0.000 1.253 703 P CA -0.357 62.689 63.100 -0.091 0.000 0.800 703 P CB 1.853 33.535 31.700 -0.030 0.000 0.961 704 V N 2.252 122.117 119.914 -0.081 0.000 2.686 704 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 704 V C 0.008 176.069 176.094 -0.054 0.000 1.055 704 V CA -0.212 62.047 62.300 -0.068 0.000 1.050 704 V CB -0.019 31.774 31.823 -0.049 0.000 0.984 704 V HN 0.310 nan 8.190 nan 0.000 0.482 705 I N 3.267 123.807 120.570 -0.050 0.000 2.382 705 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 705 I C 0.474 176.572 176.117 -0.031 0.000 1.002 705 I CA -0.467 60.799 61.300 -0.057 0.000 1.135 705 I CB 1.449 39.388 38.000 -0.101 0.000 1.288 705 I HN 0.866 nan 8.210 nan 0.000 0.448 706 E N 4.424 124.610 120.200 -0.024 0.000 2.760 706 E HA -0.180 4.170 4.350 -0.000 0.000 0.268 706 E C 0.721 177.323 176.600 0.004 0.000 0.935 706 E CA 0.333 56.725 56.400 -0.013 0.000 0.960 706 E CB 0.586 30.281 29.700 -0.008 0.000 0.931 706 E HN 0.492 nan 8.360 nan 0.000 0.483 707 N N 3.284 121.988 118.700 0.007 0.000 2.104 707 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 707 N C 1.358 176.891 175.510 0.039 0.000 1.024 707 N CA 1.165 54.229 53.050 0.023 0.000 0.853 707 N CB -0.030 38.467 38.487 0.017 0.000 1.008 707 N HN 0.416 nan 8.380 nan 0.000 0.424 708 K N 0.554 120.973 120.400 0.032 0.000 2.032 708 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 708 K C 1.624 178.271 176.600 0.078 0.000 1.048 708 K CA 1.259 57.573 56.287 0.045 0.000 0.927 708 K CB -0.147 32.372 32.500 0.031 0.000 0.712 708 K HN 0.006 nan 8.250 nan 0.000 0.441 709 V N 0.718 120.682 119.914 0.083 0.000 2.307 709 V HA -0.275 3.844 4.120 -0.000 0.000 0.245 709 V C 2.559 178.786 176.094 0.223 0.000 1.045 709 V CA 1.686 64.074 62.300 0.146 0.000 1.024 709 V CB -0.665 31.215 31.823 0.096 0.000 0.651 709 V HN 0.547 nan 8.190 nan 0.000 0.449 710 c N 0.956 119.624 118.600 0.114 0.000 2.403 710 c HA -0.166 4.404 4.570 -0.000 0.000 0.282 710 c C 2.553 176.753 174.090 0.184 0.000 1.297 710 c CA 1.370 57.765 56.329 0.110 0.000 1.785 710 c CB -1.625 40.907 42.510 0.036 0.000 1.963 710 c HN 0.611 nan 8.230 nan 0.000 0.507 711 N N 0.323 119.111 118.700 0.146 0.000 2.467 711 N HA 0.067 4.807 4.740 -0.000 0.000 0.184 711 N C 0.636 176.222 175.510 0.126 0.000 1.106 711 N CA 0.256 53.377 53.050 0.118 0.000 0.892 711 N CB -0.208 38.326 38.487 0.079 0.000 0.969 711 N HN 0.601 nan 8.380 nan 0.000 0.454 712 R N -0.017 120.583 120.500 0.167 0.000 2.756 712 R HA -0.101 4.239 4.340 -0.000 0.000 0.264 712 R C 1.203 177.510 176.300 0.012 0.000 1.026 712 R CA -0.112 56.035 56.100 0.077 0.000 1.121 712 R CB 0.223 30.532 30.300 0.014 0.000 0.999 712 R HN 0.114 nan 8.270 nan 0.000 0.449 713 Y N 2.566 122.794 120.300 -0.119 0.000 2.062 713 Y HA -0.350 4.200 4.550 -0.000 0.000 0.276 713 Y C 2.007 177.802 175.900 -0.176 0.000 1.189 713 Y CA 2.433 60.462 58.100 -0.118 0.000 1.130 713 Y CB -0.014 38.381 38.460 -0.109 0.000 0.959 713 Y HN 0.719 nan 8.280 nan 0.000 0.499 714 E N -0.776 119.181 120.200 -0.405 0.000 2.472 714 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 714 E C 0.670 177.008 176.600 -0.436 0.000 1.046 714 E CA 0.738 56.808 56.400 -0.549 0.000 0.871 714 E CB -0.595 28.772 29.700 -0.555 0.000 0.806 714 E HN 0.443 nan 8.360 nan 0.000 0.533 715 F N 0.447 120.347 119.950 -0.083 0.000 2.229 715 F HA 0.300 4.827 4.527 -0.001 0.000 0.199 715 F C 2.064 177.821 175.800 -0.072 0.000 1.184 715 F CA -0.495 57.470 58.000 -0.058 0.000 1.216 715 F CB -0.659 38.330 39.000 -0.019 0.000 1.633 715 F HN -0.205 nan 8.300 nan 0.000 0.431 716 L N 0.183 121.521 121.223 0.191 0.000 2.607 716 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 716 L C 0.082 176.974 176.870 0.037 0.000 1.123 716 L CA 0.209 55.092 54.840 0.072 0.000 0.890 716 L CB -0.900 41.196 42.059 0.062 0.000 1.103 716 L HN 0.544 nan 8.230 nan 0.000 0.468 717 N N 1.343 120.063 118.700 0.033 0.000 2.688 717 N HA -0.231 4.509 4.740 -0.000 0.000 0.258 717 N C 1.036 176.580 175.510 0.058 0.000 1.016 717 N CA 0.170 53.243 53.050 0.039 0.000 0.747 717 N CB -0.480 37.998 38.487 -0.016 0.000 0.895 717 N HN 0.606 nan 8.380 nan 0.000 0.543 718 G N 0.312 109.151 108.800 0.064 0.000 2.186 718 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.266 718 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.266 718 G C 0.762 175.687 174.900 0.041 0.000 0.982 718 G CA 0.783 45.914 45.100 0.053 0.000 0.670 718 G HN 0.681 nan 8.290 nan 0.000 0.533 719 R N -0.788 119.734 120.500 0.037 0.000 2.313 719 R HA 0.266 4.606 4.340 -0.000 0.000 0.199 719 R C 0.498 176.815 176.300 0.030 0.000 0.958 719 R CA 0.397 56.514 56.100 0.028 0.000 1.047 719 R CB 0.527 30.838 30.300 0.019 0.000 0.955 719 R HN 0.323 nan 8.270 nan 0.000 0.481 720 V N 2.825 122.760 119.914 0.036 0.000 2.318 720 V HA 0.099 4.219 4.120 -0.000 0.000 0.271 720 V C 0.200 176.317 176.094 0.039 0.000 1.030 720 V CA -0.609 61.714 62.300 0.038 0.000 0.844 720 V CB 1.107 32.955 31.823 0.042 0.000 1.015 720 V HN 0.217 nan 8.190 nan 0.000 0.460 721 Q N 2.355 122.181 119.800 0.042 0.000 2.454 721 Q HA 0.135 4.475 4.340 -0.000 0.000 0.247 721 Q C 1.500 177.524 176.000 0.040 0.000 1.028 721 Q CA 0.338 56.166 55.803 0.042 0.000 0.910 721 Q CB 0.530 29.299 28.738 0.053 0.000 1.276 721 Q HN 0.846 nan 8.270 nan 0.000 0.489 722 S N -0.385 115.329 115.700 0.024 0.000 2.419 722 S HA -0.138 4.331 4.470 -0.000 0.000 0.233 722 S C 1.497 176.101 174.600 0.007 0.000 1.016 722 S CA 1.419 59.623 58.200 0.006 0.000 0.974 722 S CB -0.614 62.578 63.200 -0.014 0.000 0.786 722 S HN 0.778 nan 8.310 nan 0.000 0.492 723 T N -0.554 114.021 114.554 0.035 0.000 3.317 723 T HA 0.373 4.723 4.350 -0.000 0.000 0.250 723 T C 0.048 174.847 174.700 0.163 0.000 1.106 723 T CA -0.332 61.811 62.100 0.071 0.000 0.986 723 T CB -0.372 68.600 68.868 0.172 0.000 1.010 723 T HN 0.548 nan 8.240 nan 0.000 0.560 724 E N 0.524 120.789 120.200 0.109 0.000 2.416 724 E HA 0.691 5.040 4.350 -0.000 0.000 0.273 724 E C -1.326 175.333 176.600 0.098 0.000 0.935 724 E CA -1.301 55.172 56.400 0.121 0.000 0.784 724 E CB 2.280 32.036 29.700 0.093 0.000 1.301 724 E HN 0.267 nan 8.360 nan 0.000 0.454 725 L N -2.113 119.188 121.223 0.128 0.000 2.415 725 L HA 0.794 5.134 4.340 -0.000 0.000 0.256 725 L C -1.451 175.516 176.870 0.162 0.000 1.010 725 L CA -0.655 54.253 54.840 0.112 0.000 0.826 725 L CB 1.488 43.603 42.059 0.094 0.000 1.405 725 L HN 0.587 nan 8.230 nan 0.000 0.410 726 c N 1.378 120.042 118.600 0.107 0.000 2.493 726 c HA 1.002 5.571 4.570 -0.000 0.000 0.326 726 c C 0.210 174.340 174.090 0.066 0.000 1.200 726 c CA -0.145 56.252 56.329 0.112 0.000 1.739 726 c CB 0.895 43.424 42.510 0.032 0.000 2.300 726 c HN 1.129 nan 8.230 nan 0.000 0.500 727 A N 1.893 124.772 122.820 0.098 0.000 2.408 727 A HA 0.977 5.296 4.320 -0.000 0.000 0.295 727 A C -0.191 177.345 177.584 -0.080 0.000 1.040 727 A CA 0.409 52.427 52.037 -0.033 0.000 0.707 727 A CB 1.126 20.045 19.000 -0.135 0.000 1.235 727 A HN 1.767 nan 8.150 nan 0.000 0.418 728 G N 0.924 109.603 108.800 -0.201 0.000 2.356 728 G HA2 0.507 4.467 3.960 -0.000 0.000 0.281 728 G HA3 0.507 4.467 3.960 -0.000 0.000 0.281 728 G C -1.473 173.192 174.900 -0.391 0.000 1.246 728 G CA -0.681 44.183 45.100 -0.393 0.000 0.889 728 G HN 0.999 nan 8.290 nan 0.000 0.486 729 H N -0.809 118.207 119.070 -0.090 0.000 2.637 729 H HA 0.700 5.256 4.556 -0.001 0.000 0.363 729 H C -0.583 174.659 175.328 -0.144 0.000 1.131 729 H CA -0.787 55.201 56.048 -0.100 0.000 1.183 729 H CB 2.345 32.072 29.762 -0.060 0.000 1.637 729 H HN 0.334 nan 8.280 nan 0.000 0.531 730 L N 1.618 122.816 121.223 -0.042 0.000 2.346 730 L HA 0.529 4.868 4.340 -0.000 0.000 0.276 730 L C 0.423 177.304 176.870 0.019 0.000 1.006 730 L CA -0.915 53.844 54.840 -0.135 0.000 0.817 730 L CB 1.787 43.614 42.059 -0.386 0.000 1.272 730 L HN 1.052 nan 8.230 nan 0.000 0.421 731 A N 2.262 125.140 122.820 0.096 0.000 2.872 731 A HA 0.073 4.393 4.320 -0.000 0.000 0.273 731 A C 0.580 178.195 177.584 0.052 0.000 1.442 731 A CA 0.886 52.982 52.037 0.099 0.000 0.801 731 A CB -1.984 17.078 19.000 0.103 0.000 1.031 731 A HN 1.452 nan 8.150 nan 0.000 0.582 732 G N -3.461 105.366 108.800 0.045 0.000 2.368 732 G HA2 0.692 4.652 3.960 -0.000 0.000 0.269 732 G HA3 0.692 4.652 3.960 -0.000 0.000 0.269 732 G C 0.141 175.052 174.900 0.018 0.000 1.291 732 G CA 1.248 46.358 45.100 0.016 0.000 0.903 732 G HN 2.689 nan 8.290 nan 0.000 0.483 733 G N -2.206 106.559 108.800 -0.059 0.000 2.500 733 G HA2 0.516 4.476 3.960 -0.000 0.000 0.209 733 G HA3 0.516 4.476 3.960 -0.000 0.000 0.209 733 G C -0.139 174.766 174.900 0.008 0.000 1.283 733 G CA 0.819 45.850 45.100 -0.115 0.000 0.960 733 G HN 2.379 nan 8.290 nan 0.000 0.528 734 T N -0.410 114.224 114.554 0.133 0.000 2.923 734 T HA 0.523 4.873 4.350 -0.000 0.000 0.311 734 T C -1.483 173.297 174.700 0.133 0.000 1.183 734 T CA -0.029 62.130 62.100 0.098 0.000 1.020 734 T CB 1.456 70.350 68.868 0.044 0.000 1.165 734 T HN 0.653 nan 8.240 nan 0.000 0.482 735 D N 2.599 123.041 120.400 0.070 0.000 2.434 735 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 735 D C -0.352 175.971 176.300 0.039 0.000 1.185 735 D CA 0.577 54.603 54.000 0.043 0.000 0.886 735 D CB 0.712 41.526 40.800 0.022 0.000 1.148 735 D HN 0.336 nan 8.370 nan 0.000 0.483 736 S N 1.879 117.592 115.700 0.022 0.000 2.601 736 S HA 0.232 4.702 4.470 -0.000 0.000 0.312 736 S C 0.216 174.819 174.600 0.005 0.000 1.107 736 S CA -0.724 57.487 58.200 0.018 0.000 1.129 736 S CB 0.708 63.914 63.200 0.010 0.000 0.982 736 S HN 0.549 nan 8.310 nan 0.000 0.469 737 c N 2.432 121.034 118.600 0.004 0.000 3.000 737 c HA 0.152 4.722 4.570 -0.000 0.000 0.286 737 c C 2.047 176.139 174.090 0.003 0.000 1.343 737 c CA -0.442 55.885 56.329 -0.004 0.000 1.742 737 c CB -1.062 41.441 42.510 -0.011 0.000 2.200 737 c HN 0.785 nan 8.230 nan 0.000 0.621 738 Q N 1.828 121.627 119.800 -0.001 0.000 2.112 738 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 738 Q C 1.448 177.440 176.000 -0.013 0.000 0.987 738 Q CA 1.425 57.217 55.803 -0.019 0.000 0.858 738 Q CB -0.483 28.226 28.738 -0.049 0.000 0.905 738 Q HN 0.695 nan 8.270 nan 0.000 0.420 739 G N 1.006 109.810 108.800 0.007 0.000 2.406 739 G HA2 0.155 4.115 3.960 -0.000 0.000 0.251 739 G HA3 0.155 4.115 3.960 -0.000 0.000 0.251 739 G C -0.622 174.320 174.900 0.069 0.000 1.271 739 G CA -0.555 44.567 45.100 0.037 0.000 0.859 739 G HN -0.004 nan 8.290 nan 0.000 0.540 740 D N 0.720 121.192 120.400 0.119 0.000 2.329 740 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 740 D C 0.738 177.104 176.300 0.111 0.000 1.111 740 D CA 0.094 54.182 54.000 0.147 0.000 0.941 740 D CB 1.592 42.549 40.800 0.262 0.000 1.169 740 D HN 0.523 nan 8.370 nan 0.000 0.441 741 A N 0.295 123.168 122.820 0.089 0.000 2.520 741 A HA 0.425 4.745 4.320 -0.000 0.000 0.245 741 A C 1.354 179.050 177.584 0.188 0.000 1.072 741 A CA 0.731 52.852 52.037 0.139 0.000 0.761 741 A CB -0.063 19.084 19.000 0.244 0.000 1.004 741 A HN 0.791 nan 8.150 nan 0.000 0.499 742 G N 1.709 110.617 108.800 0.180 0.000 2.268 742 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.240 742 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.240 742 G C 1.063 176.057 174.900 0.157 0.000 1.010 742 G CA 0.452 45.649 45.100 0.161 0.000 0.618 742 G HN 2.011 nan 8.290 nan 0.000 0.516 743 G N 1.330 110.225 108.800 0.159 0.000 2.699 743 G HA2 0.497 4.456 3.960 -0.000 0.000 0.246 743 G HA3 0.497 4.456 3.960 -0.000 0.000 0.246 743 G C -1.541 173.455 174.900 0.159 0.000 1.219 743 G CA 0.135 45.329 45.100 0.158 0.000 0.866 743 G HN 0.445 nan 8.290 nan 0.000 0.572 744 P HA 0.281 nan 4.420 nan 0.000 0.277 744 P C -0.982 176.336 177.300 0.029 0.000 1.240 744 P CA -0.468 62.696 63.100 0.108 0.000 0.798 744 P CB 1.823 33.622 31.700 0.165 0.000 0.979 745 L N 3.979 125.190 121.223 -0.019 0.000 2.427 745 L HA 0.367 4.707 4.340 -0.000 0.000 0.264 745 L C -0.801 176.030 176.870 -0.066 0.000 0.989 745 L CA -0.817 53.929 54.840 -0.157 0.000 0.865 745 L CB 1.156 42.980 42.059 -0.392 0.000 1.209 745 L HN 0.194 nan 8.230 nan 0.000 0.430 746 V N 1.219 121.135 119.914 0.004 0.000 2.630 746 V HA 0.805 4.924 4.120 -0.000 0.000 0.305 746 V C -0.328 175.936 176.094 0.283 0.000 1.046 746 V CA -0.592 61.785 62.300 0.130 0.000 0.934 746 V CB 1.326 33.276 31.823 0.212 0.000 1.003 746 V HN 0.813 nan 8.190 nan 0.000 0.451 747 c N 4.230 122.999 118.600 0.281 0.000 2.482 747 c HA 0.618 5.188 4.570 -0.000 0.000 0.317 747 c C -0.286 173.962 174.090 0.264 0.000 1.197 747 c CA -0.668 55.837 56.329 0.293 0.000 1.432 747 c CB 0.919 43.508 42.510 0.133 0.000 2.062 747 c HN 0.910 nan 8.230 nan 0.000 0.471 748 F N 2.478 122.481 119.950 0.089 0.000 2.459 748 F HA 0.401 4.927 4.527 -0.001 0.000 0.346 748 F C 0.621 176.352 175.800 -0.116 0.000 1.128 748 F CA 0.521 58.377 58.000 -0.240 0.000 1.268 748 F CB 0.495 39.297 39.000 -0.330 0.000 1.161 748 F HN 0.689 nan 8.300 nan 0.000 0.583 749 E N 6.162 125.904 120.200 -0.763 0.000 2.432 749 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 749 E C 0.220 176.446 176.600 -0.624 0.000 0.937 749 E CA -0.252 55.867 56.400 -0.468 0.000 0.812 749 E CB 0.813 30.323 29.700 -0.316 0.000 1.377 749 E HN 0.802 nan 8.360 nan 0.000 0.399 750 K N 2.651 122.819 120.400 -0.387 0.000 10.031 750 K HA -0.288 4.031 4.320 -0.000 0.000 0.514 750 K C 0.099 176.552 176.600 -0.245 0.000 0.374 750 K CA 2.757 58.919 56.287 -0.208 0.000 1.951 750 K CB -0.944 31.463 32.500 -0.156 0.000 0.736 750 K HN 0.629 nan 8.250 nan 0.000 1.121 751 D N -0.220 119.871 120.400 -0.515 0.000 2.567 751 D HA 0.177 4.817 4.640 -0.000 0.000 0.268 751 D C -0.536 175.567 176.300 -0.329 0.000 1.448 751 D CA -0.040 53.819 54.000 -0.236 0.000 0.811 751 D CB 0.190 40.962 40.800 -0.046 0.000 1.192 751 D HN 0.584 nan 8.370 nan 0.000 0.488 752 K N -0.936 118.981 120.400 -0.804 0.000 2.556 752 K HA 0.461 4.780 4.320 -0.000 0.000 0.274 752 K C -1.614 174.661 176.600 -0.542 0.000 0.966 752 K CA -0.941 55.107 56.287 -0.398 0.000 0.865 752 K CB 1.085 33.473 32.500 -0.186 0.000 1.444 752 K HN -0.220 nan 8.250 nan 0.000 0.433 753 Y N 1.329 121.628 120.300 -0.002 0.000 2.350 753 Y HA 0.370 4.920 4.550 -0.000 0.000 0.340 753 Y C 0.011 175.786 175.900 -0.209 0.000 1.006 753 Y CA -0.500 57.625 58.100 0.041 0.000 1.166 753 Y CB 0.936 39.551 38.460 0.259 0.000 1.168 753 Y HN 0.326 nan 8.280 nan 0.000 0.502 754 I N 4.944 125.489 120.570 -0.042 0.000 2.336 754 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 754 I C -0.280 175.784 176.117 -0.089 0.000 0.991 754 I CA -0.745 60.480 61.300 -0.124 0.000 1.227 754 I CB 1.428 39.333 38.000 -0.158 0.000 1.366 754 I HN 0.433 nan 8.210 nan 0.000 0.466 755 L N 7.065 128.200 121.223 -0.146 0.000 2.536 755 L HA 0.052 4.392 4.340 -0.000 0.000 0.282 755 L C 0.975 177.832 176.870 -0.022 0.000 1.147 755 L CA 0.088 54.868 54.840 -0.100 0.000 0.936 755 L CB 0.256 42.248 42.059 -0.113 0.000 1.279 755 L HN 0.754 nan 8.230 nan 0.000 0.461 756 Q N 3.401 123.203 119.800 0.003 0.000 2.339 756 Q HA 0.245 4.585 4.340 -0.000 0.000 0.205 756 Q C 0.649 176.689 176.000 0.068 0.000 0.925 756 Q CA 0.494 56.324 55.803 0.045 0.000 0.898 756 Q CB 1.096 29.867 28.738 0.055 0.000 1.013 756 Q HN 0.772 nan 8.270 nan 0.000 0.504 757 G N -0.537 108.289 108.800 0.044 0.000 2.672 757 G HA2 0.539 4.498 3.960 -0.000 0.000 0.292 757 G HA3 0.539 4.498 3.960 -0.000 0.000 0.292 757 G C -1.516 173.479 174.900 0.158 0.000 1.375 757 G CA -0.379 44.788 45.100 0.112 0.000 0.890 757 G HN -0.080 nan 8.290 nan 0.000 0.476 758 V N 0.733 120.794 119.914 0.245 0.000 2.444 758 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 758 V C 0.363 176.637 176.094 0.300 0.000 1.022 758 V CA -0.702 61.738 62.300 0.234 0.000 0.850 758 V CB 1.581 33.509 31.823 0.174 0.000 0.992 758 V HN 0.830 nan 8.190 nan 0.000 0.426 759 T N 3.956 118.698 114.554 0.312 0.000 2.871 759 T HA 0.079 4.429 4.350 -0.000 0.000 0.296 759 T C 0.633 175.355 174.700 0.037 0.000 0.998 759 T CA 0.233 62.427 62.100 0.156 0.000 1.162 759 T CB 0.231 69.190 68.868 0.152 0.000 0.947 759 T HN 0.935 nan 8.240 nan 0.000 0.536 760 S N 4.785 120.418 115.700 -0.111 0.000 2.545 760 S HA 0.151 4.620 4.470 -0.000 0.000 0.275 760 S C 0.130 174.749 174.600 0.031 0.000 1.299 760 S CA -1.111 57.082 58.200 -0.012 0.000 1.048 760 S CB 0.425 63.583 63.200 -0.070 0.000 0.938 760 S HN 0.779 nan 8.310 nan 0.000 0.496 761 W N 4.026 125.305 121.300 -0.035 0.000 2.435 761 W HA 0.196 4.855 4.660 -0.001 0.000 0.337 761 W C 1.130 177.602 176.519 -0.079 0.000 1.300 761 W CA 1.567 58.892 57.345 -0.033 0.000 1.298 761 W CB -0.502 28.955 29.460 -0.005 0.000 1.217 761 W HN 1.357 nan 8.180 nan 0.000 0.565 762 G N 4.316 112.722 108.800 -0.657 0.000 2.382 762 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.259 762 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.259 762 G C 0.517 175.260 174.900 -0.262 0.000 1.009 762 G CA 0.850 45.651 45.100 -0.498 0.000 0.625 762 G HN 0.589 nan 8.290 nan 0.000 0.541 763 L N 0.961 122.064 121.223 -0.201 0.000 2.965 763 L HA 0.452 4.792 4.340 -0.000 0.000 0.254 763 L C 2.275 178.997 176.870 -0.248 0.000 1.220 763 L CA 0.497 55.230 54.840 -0.178 0.000 1.023 763 L CB 0.566 42.548 42.059 -0.128 0.000 1.355 763 L HN 0.235 nan 8.230 nan 0.000 0.545 764 G N -1.131 107.507 108.800 -0.271 0.000 2.662 764 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.212 764 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.212 764 G C 0.626 175.398 174.900 -0.213 0.000 1.141 764 G CA -0.091 44.790 45.100 -0.365 0.000 0.797 764 G HN 0.308 nan 8.290 nan 0.000 0.531 765 c N 2.159 120.674 118.600 -0.142 0.000 2.523 765 c HA 0.470 5.040 4.570 -0.000 0.000 0.406 765 c C 1.197 175.244 174.090 -0.071 0.000 1.449 765 c CA -0.618 55.663 56.329 -0.079 0.000 1.588 765 c CB -0.953 41.514 42.510 -0.071 0.000 2.514 765 c HN 0.523 nan 8.230 nan 0.000 0.606 766 A N 6.325 129.119 122.820 -0.043 0.000 2.260 766 A HA 0.711 5.030 4.320 -0.000 0.000 0.308 766 A C 0.092 177.645 177.584 -0.052 0.000 1.254 766 A CA -0.392 51.606 52.037 -0.065 0.000 0.874 766 A CB 0.473 19.409 19.000 -0.107 0.000 1.153 766 A HN 0.943 nan 8.150 nan 0.000 0.527 767 R N 2.212 122.688 120.500 -0.040 0.000 2.854 767 R HA 0.473 4.813 4.340 -0.000 0.000 0.271 767 R C -2.991 173.315 176.300 0.011 0.000 0.994 767 R CA -2.196 53.903 56.100 -0.002 0.000 0.945 767 R CB 1.470 31.767 30.300 -0.005 0.000 1.194 767 R HN 0.364 nan 8.270 nan 0.000 0.476 768 P HA -0.092 nan 4.420 nan 0.000 0.260 768 P C -0.608 176.725 177.300 0.055 0.000 1.172 768 P CA 0.655 63.792 63.100 0.061 0.000 0.760 768 P CB 0.256 31.994 31.700 0.063 0.000 0.773 769 N N 1.306 120.038 118.700 0.052 0.000 2.863 769 N HA -0.171 4.568 4.740 -0.000 0.000 0.245 769 N C -0.390 175.197 175.510 0.128 0.000 1.001 769 N CA 1.216 54.359 53.050 0.156 0.000 0.901 769 N CB -0.901 37.721 38.487 0.226 0.000 1.124 769 N HN 0.516 nan 8.380 nan 0.000 0.582 770 K N -0.570 119.845 120.400 0.025 0.000 3.306 770 K HA 0.234 4.554 4.320 -0.000 0.000 0.169 770 K C -2.625 173.952 176.600 -0.038 0.000 1.110 770 K CA -0.939 55.352 56.287 0.007 0.000 0.783 770 K CB 2.065 34.566 32.500 0.002 0.000 0.958 770 K HN 0.077 nan 8.250 nan 0.000 0.581 771 P HA -0.076 nan 4.420 nan 0.000 0.270 771 P C 0.578 177.844 177.300 -0.057 0.000 1.221 771 P CA 0.183 63.236 63.100 -0.078 0.000 0.788 771 P CB 0.719 32.364 31.700 -0.093 0.000 0.904 772 G N 0.155 108.935 108.800 -0.033 0.000 2.527 772 G HA2 0.387 4.347 3.960 -0.000 0.000 0.248 772 G HA3 0.387 4.347 3.960 -0.000 0.000 0.248 772 G C -0.655 174.122 174.900 -0.206 0.000 1.231 772 G CA -0.408 44.604 45.100 -0.147 0.000 0.838 772 G HN 0.364 nan 8.290 nan 0.000 0.570 773 V N 1.712 121.368 119.914 -0.430 0.000 2.417 773 V HA 0.453 4.572 4.120 -0.000 0.000 0.291 773 V C -1.028 174.745 176.094 -0.535 0.000 1.024 773 V CA -0.531 61.598 62.300 -0.286 0.000 0.861 773 V CB 0.861 32.597 31.823 -0.145 0.000 0.985 773 V HN 0.615 nan 8.190 nan 0.000 0.436 774 Y N 2.249 122.563 120.300 0.024 0.000 2.499 774 Y HA 0.578 5.128 4.550 -0.000 0.000 0.347 774 Y C 0.127 176.070 175.900 0.071 0.000 0.987 774 Y CA -1.176 56.950 58.100 0.043 0.000 1.044 774 Y CB 1.761 40.242 38.460 0.034 0.000 1.245 774 Y HN 0.360 nan 8.280 nan 0.000 0.461 775 V N 2.995 123.036 119.914 0.213 0.000 2.655 775 V HA 0.090 4.210 4.120 -0.000 0.000 0.300 775 V C 0.488 176.740 176.094 0.263 0.000 1.044 775 V CA -0.494 61.934 62.300 0.212 0.000 1.095 775 V CB 0.571 32.485 31.823 0.153 0.000 0.952 775 V HN 0.679 nan 8.190 nan 0.000 0.485 776 R N 3.736 124.403 120.500 0.278 0.000 2.325 776 R HA 0.221 4.561 4.340 -0.000 0.000 0.323 776 R C 0.795 177.244 176.300 0.248 0.000 1.177 776 R CA -0.288 55.935 56.100 0.205 0.000 1.018 776 R CB 0.494 30.858 30.300 0.108 0.000 1.070 776 R HN 0.694 nan 8.270 nan 0.000 0.495 777 V N 2.815 122.873 119.914 0.240 0.000 2.380 777 V HA -0.337 3.782 4.120 -0.000 0.000 0.251 777 V C 2.313 178.511 176.094 0.172 0.000 1.063 777 V CA 2.372 64.825 62.300 0.255 0.000 1.055 777 V CB -0.554 31.369 31.823 0.166 0.000 0.657 777 V HN 0.904 nan 8.190 nan 0.000 0.455 778 S N 0.196 115.955 115.700 0.097 0.000 2.419 778 S HA -0.200 4.269 4.470 -0.000 0.000 0.235 778 S C 1.872 176.442 174.600 -0.050 0.000 1.019 778 S CA 0.964 59.196 58.200 0.054 0.000 0.982 778 S CB -0.411 62.854 63.200 0.108 0.000 0.789 778 S HN 0.515 nan 8.310 nan 0.000 0.490 779 R N -0.089 120.287 120.500 -0.207 0.000 2.313 779 R HA 0.248 4.588 4.340 -0.000 0.000 0.199 779 R C -0.124 175.699 176.300 -0.795 0.000 0.958 779 R CA 0.328 56.110 56.100 -0.530 0.000 1.047 779 R CB -0.486 29.365 30.300 -0.749 0.000 0.955 779 R HN 0.592 nan 8.270 nan 0.000 0.481 780 F N -1.817 118.193 119.950 0.100 0.000 2.772 780 F HA 0.168 4.695 4.527 -0.000 0.000 0.316 780 F C 1.674 177.596 175.800 0.204 0.000 1.114 780 F CA -0.436 57.671 58.000 0.178 0.000 1.191 780 F CB -0.012 39.105 39.000 0.196 0.000 1.065 780 F HN -0.334 nan 8.300 nan 0.000 0.534 781 V N -0.115 119.914 119.914 0.191 0.000 2.295 781 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 781 V C 2.259 178.392 176.094 0.065 0.000 1.049 781 V CA 2.764 65.126 62.300 0.104 0.000 1.024 781 V CB -0.672 31.175 31.823 0.041 0.000 0.648 781 V HN 0.377 nan 8.190 nan 0.000 0.447 782 T N -1.289 113.311 114.554 0.077 0.000 2.746 782 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 782 T C 1.408 176.152 174.700 0.073 0.000 1.039 782 T CA 1.985 64.114 62.100 0.049 0.000 1.142 782 T CB -0.383 68.517 68.868 0.054 0.000 0.866 782 T HN 0.731 nan 8.240 nan 0.000 0.444 783 W N 1.835 123.141 121.300 0.011 0.000 2.355 783 W HA -0.048 4.612 4.660 -0.001 0.000 0.309 783 W C 1.756 178.232 176.519 -0.072 0.000 1.206 783 W CA 0.638 57.987 57.345 0.007 0.000 1.284 783 W CB -0.684 28.839 29.460 0.105 0.000 1.145 783 W HN 0.187 nan 8.180 nan 0.000 0.502 784 I N 0.742 121.177 120.570 -0.226 0.000 2.151 784 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 784 I C 2.359 178.132 176.117 -0.573 0.000 1.080 784 I CA 2.115 63.088 61.300 -0.544 0.000 1.339 784 I CB -0.745 37.129 38.000 -0.210 0.000 1.039 784 I HN 0.083 nan 8.210 nan 0.000 0.409 785 E N 0.684 120.678 120.200 -0.342 0.000 2.077 785 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 785 E C 2.310 178.697 176.600 -0.355 0.000 0.989 785 E CA 1.241 57.454 56.400 -0.313 0.000 0.800 785 E CB -0.370 29.223 29.700 -0.177 0.000 0.746 785 E HN 0.619 nan 8.360 nan 0.000 0.452 786 G N 0.905 109.512 108.800 -0.322 0.000 2.418 786 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 786 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 786 G C 1.749 176.391 174.900 -0.430 0.000 1.158 786 G CA 0.793 45.719 45.100 -0.290 0.000 0.771 786 G HN 0.122 nan 8.290 nan 0.000 0.545 787 V N 1.118 120.612 119.914 -0.701 0.000 2.295 787 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 787 V C 2.921 178.468 176.094 -0.913 0.000 1.049 787 V CA 2.128 63.907 62.300 -0.869 0.000 1.024 787 V CB -0.431 30.629 31.823 -1.271 0.000 0.648 787 V HN 0.377 nan 8.190 nan 0.000 0.447 788 M N -0.557 118.396 119.600 -1.078 0.000 2.117 788 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 788 M C 2.439 178.515 176.300 -0.373 0.000 1.065 788 M CA 1.944 56.608 55.300 -1.059 0.000 1.114 788 M CB -0.548 31.414 32.600 -1.063 0.000 1.361 788 M HN 0.218 nan 8.290 nan 0.000 0.408 789 R N 0.644 120.950 120.500 -0.323 0.000 2.096 789 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 789 R C 1.052 177.286 176.300 -0.111 0.000 1.127 789 R CA 1.377 57.378 56.100 -0.165 0.000 0.968 789 R CB -0.033 30.175 30.300 -0.153 0.000 0.861 789 R HN 0.379 nan 8.270 nan 0.000 0.440 790 N N 0.382 118.987 118.700 -0.159 0.000 2.270 790 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 790 N C -0.626 174.868 175.510 -0.026 0.000 1.117 790 N CA 0.200 53.200 53.050 -0.084 0.000 0.845 790 N CB 0.385 38.816 38.487 -0.093 0.000 0.980 790 N HN 0.265 nan 8.380 nan 0.000 0.486 791 N N 0.000 118.706 118.700 0.010 0.000 1.763 791 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 791 N CA 0.000 53.150 53.050 0.166 0.000 0.885 791 N CB 0.000 38.580 38.487 0.155 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667