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 1l4z_1_A DATA FIRST_RESID 544 DATA SEQUENCE PSFDcGKPQV EPKKcPGRVV GGcVAHPHSW PWQVSLRTRF GMHFcGGTLI DATA SEQUENCE SPEWVLTAAH cLEKSPRPSS YKVILGAHQE VNLEPHVQEI EVSRLFLEPT DATA SEQUENCE RKDIALLKLS SPAVITDKVI PAcLPSPNYV VADRTEcFIT GWGETQGTFG DATA SEQUENCE AGLLKEAQLP VIENKVcNRY EFLNGRVQST ELcAGHLAGG TDScQGDAGG DATA SEQUENCE PLVcFEKDKY ILQGVTSWGL GcARPNKPGV YVRVSRFVTW IEGVMRNN 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 544 P HA 0.000 nan 4.420 nan 0.000 0.216 544 P C 0.000 177.286 177.300 -0.023 0.000 1.155 544 P CA 0.000 63.108 63.100 0.013 0.000 0.800 544 P CB 0.000 31.705 31.700 0.008 0.000 0.726 545 S N 1.107 116.781 115.700 -0.043 0.000 3.208 545 S HA 0.580 5.049 4.470 -0.001 0.000 0.195 545 S C -0.530 174.005 174.600 -0.109 0.000 1.394 545 S CA -0.232 57.860 58.200 -0.180 0.000 1.127 545 S CB -0.973 62.138 63.200 -0.148 0.000 1.282 545 S HN 0.158 nan 8.310 nan 0.000 0.513 546 F N 0.972 120.951 119.950 0.049 0.000 2.178 546 F HA -0.105 4.422 4.527 -0.001 0.000 0.521 546 F C -0.504 175.343 175.800 0.078 0.000 1.287 546 F CA -0.502 57.539 58.000 0.069 0.000 1.669 546 F CB -1.543 37.500 39.000 0.072 0.000 2.664 546 F HN 0.334 nan 8.300 nan 0.000 0.726 547 D N 1.544 122.110 120.400 0.278 0.000 2.229 547 D HA 0.561 5.200 4.640 -0.001 0.000 0.249 547 D C 0.563 176.975 176.300 0.187 0.000 1.027 547 D CA -0.188 53.919 54.000 0.178 0.000 0.923 547 D CB 1.452 42.324 40.800 0.119 0.000 1.174 547 D HN 0.545 nan 8.370 nan 0.000 0.443 548 c N -0.913 117.768 118.600 0.135 0.000 2.775 548 c HA 0.517 5.086 4.570 -0.001 0.000 0.391 548 c C 1.856 176.017 174.090 0.119 0.000 1.295 548 c CA 0.143 56.546 56.329 0.124 0.000 2.119 548 c CB -0.596 41.937 42.510 0.037 0.000 2.705 548 c HN 0.944 nan 8.230 nan 0.000 0.710 549 G N 1.103 109.960 108.800 0.094 0.000 2.196 549 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.268 549 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.268 549 G C -0.027 175.147 174.900 0.458 0.000 0.975 549 G CA 0.859 46.032 45.100 0.122 0.000 0.648 549 G HN 0.952 nan 8.290 nan 0.000 0.538 550 K N 1.354 122.013 120.400 0.432 0.000 2.414 550 K HA 0.425 4.745 4.320 -0.001 0.000 0.251 550 K C -2.689 174.117 176.600 0.344 0.000 1.037 550 K CA -1.824 54.688 56.287 0.375 0.000 0.980 550 K CB 1.913 34.564 32.500 0.252 0.000 1.280 550 K HN 0.081 nan 8.250 nan 0.000 0.451 551 P HA 0.080 nan 4.420 nan 0.000 0.275 551 P C -0.062 177.262 177.300 0.040 0.000 1.227 551 P CA -0.408 62.733 63.100 0.067 0.000 0.781 551 P CB 0.879 32.513 31.700 -0.110 0.000 0.906 552 Q N 0.815 120.604 119.800 -0.019 0.000 2.280 552 Q HA 0.176 4.515 4.340 -0.001 0.000 0.202 552 Q C -0.398 175.587 176.000 -0.024 0.000 0.903 552 Q CA 0.281 56.096 55.803 0.020 0.000 0.948 552 Q CB 0.180 28.931 28.738 0.023 0.000 1.058 552 Q HN 0.207 nan 8.270 nan 0.000 0.493 553 V N 0.916 120.784 119.914 -0.077 0.000 2.559 553 V HA 0.131 4.250 4.120 -0.001 0.000 0.289 553 V C -0.213 175.797 176.094 -0.140 0.000 1.036 553 V CA -1.046 61.193 62.300 -0.100 0.000 0.887 553 V CB 2.050 33.807 31.823 -0.110 0.000 1.022 553 V HN 0.131 nan 8.190 nan 0.000 0.442 554 E N 6.003 126.149 120.200 -0.090 0.000 2.529 554 E HA 0.073 4.423 4.350 -0.001 0.000 0.259 554 E C -2.327 174.182 176.600 -0.152 0.000 0.966 554 E CA -1.066 55.271 56.400 -0.105 0.000 0.937 554 E CB 0.891 30.560 29.700 -0.053 0.000 0.923 554 E HN 0.380 nan 8.360 nan 0.000 0.468 555 P HA -0.017 nan 4.420 nan 0.000 0.271 555 P C -0.062 176.943 177.300 -0.492 0.000 1.216 555 P CA -0.051 62.643 63.100 -0.678 0.000 0.776 555 P CB 0.727 31.731 31.700 -1.159 0.000 0.881 556 K N 2.869 122.834 120.400 -0.725 0.000 2.147 556 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 556 K C -0.023 176.391 176.600 -0.310 0.000 1.049 556 K CA 1.125 57.007 56.287 -0.676 0.000 0.936 556 K CB -0.277 31.739 32.500 -0.808 0.000 0.722 556 K HN 0.321 nan 8.250 nan 0.000 0.446 557 K N 0.149 120.349 120.400 -0.334 0.000 3.239 557 K HA -0.194 4.125 4.320 -0.001 0.000 0.270 557 K C -0.482 176.186 176.600 0.113 0.000 1.049 557 K CA 0.417 56.555 56.287 -0.249 0.000 0.769 557 K CB -2.914 29.517 32.500 -0.114 0.000 1.305 557 K HN 0.395 nan 8.250 nan 0.000 0.469 558 c N 1.821 120.506 118.600 0.143 0.000 2.211 558 c HA -0.018 4.551 4.570 -0.001 0.000 0.393 558 c C -0.987 173.248 174.090 0.242 0.000 1.531 558 c CA -0.838 55.594 56.329 0.173 0.000 1.465 558 c CB -0.331 42.286 42.510 0.177 0.000 2.534 558 c HN 0.426 nan 8.230 nan 0.000 0.592 559 P HA 0.226 nan 4.420 nan 0.000 0.272 559 P C 0.010 177.347 177.300 0.062 0.000 1.240 559 P CA 0.296 63.457 63.100 0.101 0.000 0.791 559 P CB 0.375 32.106 31.700 0.051 0.000 0.978 560 G N 0.625 109.443 108.800 0.029 0.000 2.467 560 G HA2 0.215 4.174 3.960 -0.001 0.000 0.257 560 G HA3 0.215 4.174 3.960 -0.001 0.000 0.257 560 G C 0.260 175.041 174.900 -0.198 0.000 1.227 560 G CA -0.521 44.563 45.100 -0.027 0.000 0.835 560 G HN 0.581 nan 8.290 nan 0.000 0.556 561 R N -1.096 119.212 120.500 -0.320 0.000 3.892 561 R HA -0.176 4.163 4.340 -0.001 0.000 0.441 561 R C 0.141 176.360 176.300 -0.135 0.000 1.052 561 R CA 0.488 56.400 56.100 -0.312 0.000 1.190 561 R CB -2.203 27.879 30.300 -0.363 0.000 1.808 561 R HN 0.359 nan 8.270 nan 0.000 0.538 562 V N 2.779 122.647 119.914 -0.076 0.000 2.450 562 V HA 0.024 4.143 4.120 -0.001 0.000 0.281 562 V C 1.217 177.295 176.094 -0.027 0.000 1.019 562 V CA 0.261 62.539 62.300 -0.036 0.000 1.062 562 V CB 1.242 33.062 31.823 -0.005 0.000 0.979 562 V HN 0.043 nan 8.190 nan 0.000 0.477 563 V N 6.402 126.300 119.914 -0.026 0.000 2.644 563 V HA 0.249 4.368 4.120 -0.001 0.000 0.305 563 V C 1.630 177.723 176.094 -0.003 0.000 1.053 563 V CA 1.502 63.793 62.300 -0.015 0.000 1.186 563 V CB -0.082 31.734 31.823 -0.012 0.000 0.895 563 V HN 1.262 nan 8.190 nan 0.000 0.490 564 G N 2.929 111.730 108.800 0.002 0.000 2.267 564 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.257 564 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.257 564 G C 1.195 176.101 174.900 0.009 0.000 0.998 564 G CA 0.558 45.664 45.100 0.010 0.000 0.620 564 G HN 2.437 nan 8.290 nan 0.000 0.529 565 G N -1.651 107.154 108.800 0.009 0.000 2.512 565 G HA2 0.105 4.065 3.960 -0.001 0.000 0.240 565 G HA3 0.105 4.065 3.960 -0.001 0.000 0.240 565 G C 0.089 175.000 174.900 0.019 0.000 1.246 565 G CA 0.470 45.580 45.100 0.016 0.000 0.919 565 G HN 1.795 nan 8.290 nan 0.000 0.577 566 c N -1.597 117.015 118.600 0.019 0.000 3.086 566 c HA 0.643 5.212 4.570 -0.001 0.000 0.311 566 c C 0.448 174.542 174.090 0.007 0.000 1.260 566 c CA -0.411 55.928 56.329 0.016 0.000 1.426 566 c CB 1.419 43.938 42.510 0.016 0.000 1.826 566 c HN 0.890 nan 8.230 nan 0.000 0.474 567 V N 2.647 122.574 119.914 0.021 0.000 2.583 567 V HA 0.527 4.646 4.120 -0.001 0.000 0.287 567 V C 0.821 176.944 176.094 0.049 0.000 1.051 567 V CA 0.140 62.460 62.300 0.033 0.000 1.010 567 V CB 1.200 33.076 31.823 0.087 0.000 0.988 567 V HN 1.075 nan 8.190 nan 0.000 0.478 568 A N 3.944 126.801 122.820 0.061 0.000 2.287 568 A HA 0.449 4.768 4.320 -0.001 0.000 0.273 568 A C 0.051 177.743 177.584 0.180 0.000 1.091 568 A CA -0.450 51.637 52.037 0.082 0.000 0.817 568 A CB -0.002 19.119 19.000 0.201 0.000 1.069 568 A HN 0.948 nan 8.150 nan 0.000 0.492 569 H N 0.740 119.774 119.070 -0.060 0.000 2.886 569 H HA 0.150 4.706 4.556 -0.001 0.000 0.329 569 H C -2.160 173.055 175.328 -0.188 0.000 1.044 569 H CA -1.335 54.625 56.048 -0.148 0.000 1.456 569 H CB 0.197 29.828 29.762 -0.219 0.000 1.464 569 H HN 0.390 nan 8.280 nan 0.000 0.573 570 P HA -0.106 nan 4.420 nan 0.000 0.264 570 P C -0.522 176.515 177.300 -0.439 0.000 1.193 570 P CA 0.605 63.361 63.100 -0.573 0.000 0.763 570 P CB 0.335 31.464 31.700 -0.953 0.000 0.810 571 H N 0.173 119.246 119.070 0.005 0.000 2.992 571 H HA -0.132 4.423 4.556 -0.001 0.000 0.266 571 H C 0.683 175.858 175.328 -0.256 0.000 1.200 571 H CA 1.199 57.190 56.048 -0.094 0.000 1.135 571 H CB -2.261 27.441 29.762 -0.101 0.000 1.282 571 H HN 0.522 nan 8.280 nan 0.000 0.351 572 S N -1.676 113.818 115.700 -0.344 0.000 2.634 572 S HA 0.200 4.669 4.470 -0.001 0.000 0.221 572 S C 0.248 174.118 174.600 -1.217 0.000 0.952 572 S CA -0.317 57.469 58.200 -0.690 0.000 0.930 572 S CB -0.252 62.498 63.200 -0.751 0.000 0.780 572 S HN 0.447 nan 8.310 nan 0.000 0.498 573 W N 0.962 121.944 121.300 -0.529 0.000 1.608 573 W HA 0.383 5.043 4.660 -0.001 0.000 0.308 573 W C -2.663 173.319 176.519 -0.895 0.000 0.925 573 W CA -1.766 54.974 57.345 -1.008 0.000 1.614 573 W CB 0.867 29.884 29.460 -0.739 0.000 1.796 573 W HN 0.073 nan 8.180 nan 0.000 0.407 574 P HA -0.181 nan 4.420 nan 0.000 0.223 574 P C 0.998 178.282 177.300 -0.026 0.000 1.144 574 P CA 1.525 64.496 63.100 -0.216 0.000 0.783 574 P CB -0.065 31.546 31.700 -0.149 0.000 0.771 575 W N -1.349 120.045 121.300 0.157 0.000 3.003 575 W HA 0.314 4.974 4.660 -0.001 0.000 0.257 575 W C 0.570 177.171 176.519 0.137 0.000 1.308 575 W CA -0.459 56.968 57.345 0.136 0.000 1.529 575 W CB -1.508 28.032 29.460 0.133 0.000 1.115 575 W HN -0.188 nan 8.180 nan 0.000 0.659 576 Q N 2.373 122.229 119.800 0.092 0.000 2.283 576 Q HA 0.189 4.528 4.340 -0.001 0.000 0.301 576 Q C -0.571 175.573 176.000 0.240 0.000 1.063 576 Q CA 0.491 56.377 55.803 0.140 0.000 0.952 576 Q CB 0.725 29.453 28.738 -0.015 0.000 1.166 576 Q HN 0.151 nan 8.270 nan 0.000 0.381 577 V N 3.029 123.108 119.914 0.275 0.000 2.960 577 V HA 0.645 4.764 4.120 -0.001 0.000 0.315 577 V C -0.668 175.632 176.094 0.342 0.000 1.087 577 V CA -0.759 61.698 62.300 0.262 0.000 0.982 577 V CB 2.237 34.177 31.823 0.195 0.000 1.039 577 V HN 0.775 nan 8.190 nan 0.000 0.437 578 S N 2.984 118.823 115.700 0.232 0.000 2.733 578 S HA 0.524 4.993 4.470 -0.001 0.000 0.307 578 S C -0.989 173.656 174.600 0.075 0.000 1.127 578 S CA -0.478 57.842 58.200 0.201 0.000 1.097 578 S CB 0.459 63.629 63.200 -0.050 0.000 1.003 578 S HN 0.652 nan 8.310 nan 0.000 0.477 579 L N 5.907 127.082 121.223 -0.080 0.000 2.313 579 L HA 0.548 4.888 4.340 -0.001 0.000 0.282 579 L C -0.041 176.651 176.870 -0.296 0.000 1.092 579 L CA -0.174 54.532 54.840 -0.223 0.000 0.831 579 L CB 0.446 42.215 42.059 -0.485 0.000 1.159 579 L HN 0.715 nan 8.230 nan 0.000 0.442 580 R N 1.555 122.141 120.500 0.145 0.000 2.854 580 R HA 0.458 4.798 4.340 -0.001 0.000 0.271 580 R C -0.329 176.293 176.300 0.536 0.000 0.994 580 R CA -0.704 55.624 56.100 0.381 0.000 0.945 580 R CB 1.907 32.328 30.300 0.201 0.000 1.194 580 R HN 0.636 nan 8.270 nan 0.000 0.476 581 T N -1.798 113.001 114.554 0.408 0.000 2.754 581 T HA 0.103 4.453 4.350 -0.001 0.000 0.286 581 T C 1.344 176.111 174.700 0.113 0.000 0.997 581 T CA -0.525 61.656 62.100 0.136 0.000 0.982 581 T CB 0.890 69.754 68.868 -0.005 0.000 1.027 581 T HN 0.789 nan 8.240 nan 0.000 0.529 582 R N -0.085 120.435 120.500 0.033 0.000 2.094 582 R HA -0.129 4.211 4.340 -0.001 0.000 0.239 582 R C 1.992 178.390 176.300 0.163 0.000 1.137 582 R CA 1.491 57.631 56.100 0.066 0.000 0.943 582 R CB -1.157 29.152 30.300 0.014 0.000 0.850 582 R HN 0.493 nan 8.270 nan 0.000 0.433 583 F N 1.203 121.136 119.950 -0.028 0.000 2.236 583 F HA -0.040 4.486 4.527 -0.001 0.000 0.302 583 F C 1.778 177.580 175.800 0.003 0.000 1.073 583 F CA 1.900 59.889 58.000 -0.017 0.000 1.336 583 F CB -0.285 38.699 39.000 -0.026 0.000 1.040 583 F HN 0.558 nan 8.300 nan 0.000 0.507 584 G N -0.622 108.266 108.800 0.146 0.000 2.192 584 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.193 584 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.193 584 G C 0.581 175.535 174.900 0.090 0.000 0.999 584 G CA 0.084 45.225 45.100 0.068 0.000 0.659 584 G HN 0.335 nan 8.290 nan 0.000 0.503 585 M N 1.888 121.574 119.600 0.144 0.000 2.228 585 M HA 0.486 4.966 4.480 -0.001 0.000 0.351 585 M C 0.622 177.076 176.300 0.256 0.000 1.233 585 M CA -0.475 54.922 55.300 0.161 0.000 1.129 585 M CB 0.392 33.089 32.600 0.162 0.000 1.604 585 M HN 0.373 nan 8.290 nan 0.000 0.457 586 H N 5.228 124.350 119.070 0.087 0.000 2.764 586 H HA 0.218 4.773 4.556 -0.001 0.000 0.341 586 H C -0.487 174.955 175.328 0.191 0.000 1.072 586 H CA 0.554 56.627 56.048 0.042 0.000 1.444 586 H CB 0.355 30.025 29.762 -0.153 0.000 1.458 586 H HN 0.622 nan 8.280 nan 0.000 0.572 587 F N 0.701 120.327 119.950 -0.540 0.000 2.964 587 F HA 0.414 4.940 4.527 -0.001 0.000 0.371 587 F C -0.792 174.841 175.800 -0.277 0.000 1.026 587 F CA -0.712 57.099 58.000 -0.316 0.000 1.106 587 F CB -0.094 38.882 39.000 -0.040 0.000 1.135 587 F HN 0.524 nan 8.300 nan 0.000 0.557 588 c N 0.493 118.493 118.600 -0.999 0.000 3.321 588 c HA 0.820 5.390 4.570 -0.001 0.000 0.329 588 c C 0.521 174.444 174.090 -0.278 0.000 1.394 588 c CA -0.372 55.668 56.329 -0.481 0.000 1.291 588 c CB 1.250 43.522 42.510 -0.397 0.000 1.606 588 c HN 0.707 nan 8.230 nan 0.000 0.463 589 G N -0.233 108.556 108.800 -0.020 0.000 2.552 589 G HA2 0.810 4.769 3.960 -0.001 0.000 0.324 589 G HA3 0.810 4.769 3.960 -0.001 0.000 0.324 589 G C -0.496 174.460 174.900 0.092 0.000 1.217 589 G CA 0.131 45.308 45.100 0.129 0.000 0.989 589 G HN 1.366 nan 8.290 nan 0.000 0.490 590 G N -1.704 107.185 108.800 0.147 0.000 2.660 590 G HA2 0.579 4.538 3.960 -0.001 0.000 0.290 590 G HA3 0.579 4.538 3.960 -0.001 0.000 0.290 590 G C -1.315 173.697 174.900 0.187 0.000 1.432 590 G CA -0.407 44.777 45.100 0.140 0.000 0.807 590 G HN 0.687 nan 8.290 nan 0.000 0.485 591 T N 0.762 115.429 114.554 0.188 0.000 2.841 591 T HA 0.434 4.783 4.350 -0.001 0.000 0.285 591 T C -0.660 174.172 174.700 0.220 0.000 0.991 591 T CA -0.409 61.834 62.100 0.238 0.000 0.966 591 T CB 1.754 70.728 68.868 0.177 0.000 0.962 591 T HN 0.524 nan 8.240 nan 0.000 0.438 592 L N 5.303 126.689 121.223 0.271 0.000 2.361 592 L HA 0.419 4.759 4.340 -0.001 0.000 0.278 592 L C 0.973 177.962 176.870 0.198 0.000 1.113 592 L CA 0.058 55.038 54.840 0.233 0.000 0.849 592 L CB -0.041 42.168 42.059 0.249 0.000 1.155 592 L HN 0.793 nan 8.230 nan 0.000 0.452 593 I N 1.249 121.924 120.570 0.175 0.000 3.854 593 I HA 0.370 4.539 4.170 -0.001 0.000 0.312 593 I C 0.345 176.537 176.117 0.125 0.000 1.273 593 I CA 0.337 61.707 61.300 0.117 0.000 1.298 593 I CB 0.198 38.248 38.000 0.084 0.000 1.071 593 I HN 0.631 nan 8.210 nan 0.000 0.428 594 S N -0.463 115.351 115.700 0.191 0.000 2.578 594 S HA 0.435 4.905 4.470 -0.001 0.000 0.272 594 S C -2.535 172.184 174.600 0.198 0.000 1.145 594 S CA -0.727 57.590 58.200 0.196 0.000 0.835 594 S CB 1.190 64.534 63.200 0.240 0.000 1.104 594 S HN -0.174 nan 8.310 nan 0.000 0.458 595 P HA -0.127 nan 4.420 nan 0.000 0.219 595 P C 0.509 177.838 177.300 0.048 0.000 1.149 595 P CA 1.677 64.838 63.100 0.102 0.000 0.835 595 P CB 0.026 31.780 31.700 0.090 0.000 0.778 596 E N -4.180 116.033 120.200 0.023 0.000 2.562 596 E HA 0.079 4.429 4.350 -0.001 0.000 0.214 596 E C -0.406 175.899 176.600 -0.492 0.000 0.979 596 E CA -0.192 56.057 56.400 -0.252 0.000 1.002 596 E CB 0.275 29.728 29.700 -0.413 0.000 1.048 596 E HN 0.285 nan 8.360 nan 0.000 0.488 597 W N 0.832 122.154 121.300 0.036 0.000 2.683 597 W HA 0.467 5.126 4.660 -0.001 0.000 0.329 597 W C -0.715 175.835 176.519 0.052 0.000 1.037 597 W CA -0.699 56.665 57.345 0.032 0.000 1.232 597 W CB 1.340 30.789 29.460 -0.018 0.000 1.390 597 W HN -0.328 nan 8.180 nan 0.000 0.465 598 V N 4.834 124.919 119.914 0.285 0.000 2.495 598 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 598 V C -0.727 175.498 176.094 0.218 0.000 1.031 598 V CA -1.045 61.383 62.300 0.213 0.000 0.871 598 V CB 1.566 33.480 31.823 0.151 0.000 0.988 598 V HN 0.372 nan 8.190 nan 0.000 0.432 599 L N 4.872 126.206 121.223 0.185 0.000 2.289 599 L HA 0.812 5.151 4.340 -0.001 0.000 0.285 599 L C 0.085 177.039 176.870 0.140 0.000 1.049 599 L CA 1.114 56.055 54.840 0.169 0.000 0.804 599 L CB 1.651 43.796 42.059 0.144 0.000 1.195 599 L HN 0.859 nan 8.230 nan 0.000 0.428 600 T N 2.971 117.602 114.554 0.128 0.000 2.618 600 T HA 0.830 5.179 4.350 -0.001 0.000 0.293 600 T C -1.456 173.297 174.700 0.088 0.000 1.093 600 T CA -0.062 62.098 62.100 0.099 0.000 1.061 600 T CB 1.174 70.084 68.868 0.069 0.000 1.498 600 T HN 0.809 nan 8.240 nan 0.000 0.494 601 A N 0.597 123.474 122.820 0.096 0.000 2.276 601 A HA 0.746 5.065 4.320 -0.001 0.000 0.316 601 A C 1.377 179.011 177.584 0.083 0.000 1.229 601 A CA 0.192 52.289 52.037 0.101 0.000 0.851 601 A CB 0.537 19.642 19.000 0.176 0.000 1.165 601 A HN 1.164 nan 8.150 nan 0.000 0.513 602 A N 1.507 124.342 122.820 0.025 0.000 1.892 602 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 602 A C 1.829 179.380 177.584 -0.054 0.000 1.188 602 A CA 2.489 54.510 52.037 -0.027 0.000 0.631 602 A CB -1.265 17.689 19.000 -0.076 0.000 0.822 602 A HN 1.109 nan 8.150 nan 0.000 0.447 603 H N -1.093 117.883 119.070 -0.156 0.000 2.394 603 H HA -0.228 4.328 4.556 -0.001 0.000 0.297 603 H C 2.049 177.181 175.328 -0.328 0.000 1.113 603 H CA 2.092 57.904 56.048 -0.394 0.000 1.277 603 H CB -0.358 28.982 29.762 -0.703 0.000 1.370 603 H HN 0.541 nan 8.280 nan 0.000 0.506 604 c N -0.124 118.568 118.600 0.154 0.000 2.419 604 c HA -0.091 4.478 4.570 -0.001 0.000 0.281 604 c C 2.365 176.624 174.090 0.281 0.000 1.336 604 c CA 0.678 57.224 56.329 0.362 0.000 1.770 604 c CB -0.912 41.818 42.510 0.367 0.000 1.929 604 c HN 0.532 nan 8.230 nan 0.000 0.509 605 L N 0.266 121.532 121.223 0.072 0.000 2.591 605 L HA 0.045 4.385 4.340 -0.001 0.000 0.228 605 L C 2.304 179.201 176.870 0.046 0.000 1.133 605 L CA 0.392 55.264 54.840 0.054 0.000 0.880 605 L CB -0.723 41.291 42.059 -0.076 0.000 1.033 605 L HN 0.388 nan 8.230 nan 0.000 0.450 606 E N 1.138 121.287 120.200 -0.084 0.000 2.114 606 E HA -0.282 4.067 4.350 -0.001 0.000 0.199 606 E C 1.965 178.518 176.600 -0.079 0.000 1.008 606 E CA 1.653 57.953 56.400 -0.168 0.000 0.810 606 E CB 0.148 29.641 29.700 -0.344 0.000 0.739 606 E HN 0.439 nan 8.360 nan 0.000 0.456 607 K N -0.385 119.996 120.400 -0.031 0.000 2.025 607 K HA -0.027 4.293 4.320 -0.001 0.000 0.207 607 K C 1.022 177.599 176.600 -0.037 0.000 1.049 607 K CA 0.799 57.056 56.287 -0.050 0.000 0.933 607 K CB 0.062 32.506 32.500 -0.094 0.000 0.714 607 K HN -0.104 nan 8.250 nan 0.000 0.438 608 S N -0.534 115.184 115.700 0.030 0.000 2.547 608 S HA 0.277 4.746 4.470 -0.001 0.000 0.281 608 S C -2.361 172.329 174.600 0.150 0.000 1.118 608 S CA -1.650 56.557 58.200 0.011 0.000 0.947 608 S CB 1.767 64.878 63.200 -0.149 0.000 1.053 608 S HN -0.087 nan 8.310 nan 0.000 0.482 609 P HA 0.129 nan 4.420 nan 0.000 0.245 609 P C -0.303 177.055 177.300 0.097 0.000 1.203 609 P CA -0.049 63.101 63.100 0.083 0.000 0.792 609 P CB 0.161 31.872 31.700 0.018 0.000 0.997 610 R N 2.453 122.995 120.500 0.069 0.000 2.343 610 R HA 0.128 4.467 4.340 -0.001 0.000 0.326 610 R C -1.367 175.010 176.300 0.128 0.000 1.055 610 R CA -1.302 54.825 56.100 0.046 0.000 0.961 610 R CB 0.081 30.370 30.300 -0.018 0.000 0.978 610 R HN 0.163 nan 8.270 nan 0.000 0.443 611 P HA -0.141 nan 4.420 nan 0.000 0.231 611 P C 0.641 178.051 177.300 0.183 0.000 1.158 611 P CA 1.006 64.246 63.100 0.233 0.000 0.763 611 P CB 0.293 32.051 31.700 0.095 0.000 0.805 612 S N -1.717 114.026 115.700 0.072 0.000 2.562 612 S HA 0.062 4.531 4.470 -0.001 0.000 0.221 612 S C 1.630 176.208 174.600 -0.036 0.000 0.975 612 S CA 0.255 58.470 58.200 0.024 0.000 0.918 612 S CB -0.842 62.357 63.200 -0.001 0.000 0.772 612 S HN 0.021 nan 8.310 nan 0.000 0.531 613 S N 0.438 116.053 115.700 -0.143 0.000 2.575 613 S HA 0.340 4.809 4.470 -0.001 0.000 0.215 613 S C -0.717 173.557 174.600 -0.543 0.000 0.966 613 S CA -0.361 57.613 58.200 -0.376 0.000 0.911 613 S CB -0.175 62.695 63.200 -0.549 0.000 0.780 613 S HN 0.613 nan 8.310 nan 0.000 0.514 614 Y N 1.242 121.586 120.300 0.074 0.000 2.485 614 Y HA 0.638 5.187 4.550 -0.001 0.000 0.345 614 Y C 0.123 176.084 175.900 0.102 0.000 0.998 614 Y CA -1.129 57.049 58.100 0.129 0.000 1.059 614 Y CB 1.194 39.743 38.460 0.148 0.000 1.234 614 Y HN -0.208 nan 8.280 nan 0.000 0.461 615 K N 1.202 121.768 120.400 0.277 0.000 2.444 615 K HA 0.862 5.181 4.320 -0.001 0.000 0.252 615 K C -1.969 174.725 176.600 0.157 0.000 0.993 615 K CA -0.764 55.623 56.287 0.166 0.000 0.847 615 K CB 2.385 34.959 32.500 0.123 0.000 1.340 615 K HN 0.530 nan 8.250 nan 0.000 0.446 616 V N 2.720 122.695 119.914 0.102 0.000 2.789 616 V HA 0.462 4.581 4.120 -0.001 0.000 0.311 616 V C -1.027 175.102 176.094 0.058 0.000 1.073 616 V CA -0.950 61.400 62.300 0.084 0.000 0.921 616 V CB 1.850 33.720 31.823 0.079 0.000 1.009 616 V HN 0.603 nan 8.190 nan 0.000 0.426 617 I N 4.963 125.564 120.570 0.053 0.000 2.389 617 I HA 0.511 4.680 4.170 -0.001 0.000 0.288 617 I C -0.372 175.781 176.117 0.060 0.000 0.999 617 I CA 0.012 61.326 61.300 0.024 0.000 1.129 617 I CB 1.463 39.443 38.000 -0.032 0.000 1.288 617 I HN 0.354 nan 8.210 nan 0.000 0.444 618 L N 5.159 126.409 121.223 0.045 0.000 2.342 618 L HA 0.683 5.022 4.340 -0.001 0.000 0.271 618 L C 1.115 178.017 176.870 0.053 0.000 1.008 618 L CA -0.733 54.154 54.840 0.079 0.000 0.818 618 L CB 1.713 43.816 42.059 0.073 0.000 1.296 618 L HN 0.810 nan 8.230 nan 0.000 0.427 619 G N 1.378 110.257 108.800 0.133 0.000 2.162 619 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 619 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 619 G C 0.313 175.423 174.900 0.349 0.000 0.976 619 G CA 0.198 45.429 45.100 0.217 0.000 0.655 619 G HN 0.928 nan 8.290 nan 0.000 0.533 620 A N -0.869 122.102 122.820 0.252 0.000 2.287 620 A HA 0.744 5.064 4.320 -0.001 0.000 0.273 620 A C 0.871 178.727 177.584 0.454 0.000 1.091 620 A CA 0.810 53.017 52.037 0.284 0.000 0.817 620 A CB 0.584 19.643 19.000 0.099 0.000 1.069 620 A HN 0.699 nan 8.150 nan 0.000 0.492 621 H N -0.890 118.355 119.070 0.291 0.000 2.916 621 H HA 0.171 4.726 4.556 -0.001 0.000 0.229 621 H C -0.268 175.281 175.328 0.368 0.000 0.917 621 H CA 0.136 56.347 56.048 0.273 0.000 1.048 621 H CB 0.582 30.349 29.762 0.009 0.000 1.417 621 H HN 0.629 nan 8.280 nan 0.000 0.445 622 Q N 2.064 122.029 119.800 0.274 0.000 2.256 622 Q HA 0.068 4.408 4.340 -0.001 0.000 0.254 622 Q C 0.715 176.613 176.000 -0.170 0.000 0.916 622 Q CA 0.096 55.967 55.803 0.113 0.000 0.932 622 Q CB 2.164 30.960 28.738 0.097 0.000 1.207 622 Q HN 0.535 nan 8.270 nan 0.000 0.426 623 E N 2.106 122.096 120.200 -0.350 0.000 2.047 623 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 623 E C 1.003 177.357 176.600 -0.409 0.000 0.987 623 E CA 1.088 57.042 56.400 -0.743 0.000 0.799 623 E CB 0.539 29.825 29.700 -0.690 0.000 0.752 623 E HN 0.472 nan 8.360 nan 0.000 0.449 624 V N 1.196 120.983 119.914 -0.211 0.000 2.502 624 V HA -0.041 4.079 4.120 -0.001 0.000 0.234 624 V C 0.660 176.697 176.094 -0.096 0.000 1.072 624 V CA 0.408 62.630 62.300 -0.129 0.000 1.094 624 V CB -0.269 31.507 31.823 -0.079 0.000 0.761 624 V HN 0.200 nan 8.190 nan 0.000 0.489 625 N N 2.230 120.893 118.700 -0.062 0.000 2.438 625 N HA 0.210 4.950 4.740 -0.001 0.000 0.267 625 N C -0.718 174.772 175.510 -0.034 0.000 1.222 625 N CA 0.309 53.337 53.050 -0.037 0.000 0.930 625 N CB 0.838 39.318 38.487 -0.012 0.000 1.083 625 N HN 0.282 nan 8.380 nan 0.000 0.476 626 L N 1.738 122.938 121.223 -0.037 0.000 2.343 626 L HA 0.281 4.620 4.340 -0.001 0.000 0.275 626 L C 1.122 177.995 176.870 0.006 0.000 1.056 626 L CA -0.700 54.121 54.840 -0.031 0.000 0.804 626 L CB 1.181 43.204 42.059 -0.060 0.000 1.203 626 L HN 0.329 nan 8.230 nan 0.000 0.440 627 E N 2.459 122.681 120.200 0.038 0.000 2.391 627 E HA 0.051 4.400 4.350 -0.001 0.000 0.255 627 E C -1.640 174.991 176.600 0.052 0.000 1.187 627 E CA -1.366 55.095 56.400 0.101 0.000 0.941 627 E CB 0.555 30.415 29.700 0.267 0.000 1.010 627 E HN 0.409 nan 8.360 nan 0.000 0.458 628 P HA -0.156 nan 4.420 nan 0.000 0.217 628 P C 1.066 178.400 177.300 0.057 0.000 1.154 628 P CA 1.152 64.290 63.100 0.065 0.000 0.841 628 P CB 0.026 31.771 31.700 0.074 0.000 0.788 629 H N -0.818 118.258 119.070 0.010 0.000 2.524 629 H HA 0.031 4.587 4.556 -0.001 0.000 0.282 629 H C 0.391 175.724 175.328 0.008 0.000 1.016 629 H CA 0.285 56.331 56.048 -0.003 0.000 1.270 629 H CB -1.234 28.507 29.762 -0.035 0.000 1.394 629 H HN -0.122 nan 8.280 nan 0.000 0.568 630 V N 2.561 122.096 119.914 -0.631 0.000 2.752 630 V HA -0.153 3.966 4.120 -0.001 0.000 0.306 630 V C 0.512 176.493 176.094 -0.188 0.000 1.099 630 V CA 0.878 62.909 62.300 -0.448 0.000 1.240 630 V CB 0.502 32.172 31.823 -0.255 0.000 0.887 630 V HN 0.522 nan 8.190 nan 0.000 0.499 631 Q N 3.963 123.692 119.800 -0.119 0.000 2.325 631 Q HA 0.395 4.735 4.340 -0.001 0.000 0.262 631 Q C -0.545 175.443 176.000 -0.021 0.000 0.968 631 Q CA -0.299 55.478 55.803 -0.043 0.000 0.877 631 Q CB 1.716 30.447 28.738 -0.011 0.000 1.253 631 Q HN 0.672 nan 8.270 nan 0.000 0.448 632 E N 3.667 123.860 120.200 -0.011 0.000 2.101 632 E HA 0.336 4.685 4.350 -0.001 0.000 0.260 632 E C -0.889 175.720 176.600 0.015 0.000 0.897 632 E CA -0.247 56.155 56.400 0.004 0.000 0.744 632 E CB 1.000 30.700 29.700 -0.001 0.000 1.140 632 E HN 0.478 nan 8.360 nan 0.000 0.419 633 I N 2.459 123.044 120.570 0.025 0.000 2.404 633 I HA 0.226 4.395 4.170 -0.001 0.000 0.293 633 I C 0.457 176.596 176.117 0.037 0.000 0.992 633 I CA -0.661 60.654 61.300 0.024 0.000 1.149 633 I CB 1.654 39.664 38.000 0.017 0.000 1.315 633 I HN 0.439 nan 8.210 nan 0.000 0.446 634 E N 4.621 124.841 120.200 0.034 0.000 2.371 634 E HA 0.372 4.722 4.350 -0.001 0.000 0.257 634 E C -1.169 175.458 176.600 0.046 0.000 1.134 634 E CA -0.559 55.872 56.400 0.051 0.000 0.919 634 E CB 1.477 31.202 29.700 0.041 0.000 1.025 634 E HN 0.335 nan 8.360 nan 0.000 0.438 635 V N 2.658 122.619 119.914 0.078 0.000 2.539 635 V HA 0.073 4.192 4.120 -0.001 0.000 0.292 635 V C 0.903 177.023 176.094 0.043 0.000 1.045 635 V CA 0.201 62.539 62.300 0.063 0.000 0.945 635 V CB 1.517 33.413 31.823 0.122 0.000 0.993 635 V HN 0.893 nan 8.190 nan 0.000 0.464 636 S N 3.723 119.423 115.700 0.000 0.000 2.517 636 S HA 0.334 4.803 4.470 -0.001 0.000 0.228 636 S C 0.806 175.400 174.600 -0.010 0.000 1.060 636 S CA -0.189 58.008 58.200 -0.005 0.000 0.937 636 S CB 0.329 63.513 63.200 -0.028 0.000 0.840 636 S HN 0.524 nan 8.310 nan 0.000 0.546 637 R N 0.503 120.990 120.500 -0.022 0.000 2.807 637 R HA 0.664 5.004 4.340 -0.001 0.000 0.276 637 R C -1.648 174.576 176.300 -0.126 0.000 0.979 637 R CA -0.715 55.318 56.100 -0.112 0.000 0.928 637 R CB 1.734 31.947 30.300 -0.145 0.000 1.191 637 R HN 0.325 nan 8.270 nan 0.000 0.471 638 L N 2.635 123.682 121.223 -0.293 0.000 2.341 638 L HA 0.561 4.900 4.340 -0.001 0.000 0.278 638 L C -0.873 175.794 176.870 -0.339 0.000 1.005 638 L CA -0.634 54.114 54.840 -0.153 0.000 0.818 638 L CB 1.291 43.302 42.059 -0.080 0.000 1.259 638 L HN 0.404 nan 8.230 nan 0.000 0.418 639 F N 3.782 123.860 119.950 0.214 0.000 2.434 639 F HA 0.369 4.895 4.527 -0.001 0.000 0.355 639 F C -0.166 175.848 175.800 0.357 0.000 1.115 639 F CA -0.642 57.537 58.000 0.298 0.000 1.010 639 F CB 1.662 40.860 39.000 0.331 0.000 1.234 639 F HN 0.213 nan 8.300 nan 0.000 0.439 640 L N 3.990 125.412 121.223 0.330 0.000 2.305 640 L HA 0.370 4.709 4.340 -0.001 0.000 0.281 640 L C 0.394 177.270 176.870 0.011 0.000 1.085 640 L CA -0.049 54.876 54.840 0.141 0.000 0.813 640 L CB 0.635 42.711 42.059 0.028 0.000 1.157 640 L HN 0.470 nan 8.230 nan 0.000 0.436 641 E N 7.603 127.567 120.200 -0.394 0.000 2.351 641 E HA 0.057 4.406 4.350 -0.001 0.000 0.266 641 E C -1.991 174.302 176.600 -0.512 0.000 1.031 641 E CA -1.440 54.322 56.400 -1.063 0.000 0.911 641 E CB 1.162 30.135 29.700 -1.212 0.000 0.986 641 E HN 0.555 nan 8.360 nan 0.000 0.446 642 P HA -0.192 nan 4.420 nan 0.000 0.214 642 P C 1.336 178.558 177.300 -0.131 0.000 1.162 642 P CA 2.081 65.075 63.100 -0.176 0.000 0.879 642 P CB -0.170 31.475 31.700 -0.092 0.000 0.786 643 T N -2.724 111.756 114.554 -0.123 0.000 2.788 643 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 643 T C 1.880 176.573 174.700 -0.012 0.000 1.044 643 T CA 0.959 63.038 62.100 -0.035 0.000 1.139 643 T CB -0.339 68.538 68.868 0.015 0.000 0.867 643 T HN 0.016 nan 8.240 nan 0.000 0.454 644 R N 0.066 120.544 120.500 -0.036 0.000 2.517 644 R HA 0.324 4.663 4.340 -0.001 0.000 0.265 644 R C 0.593 176.829 176.300 -0.106 0.000 0.921 644 R CA 0.028 56.108 56.100 -0.034 0.000 1.054 644 R CB 0.201 30.525 30.300 0.041 0.000 1.340 644 R HN 0.424 nan 8.270 nan 0.000 0.551 645 K N 1.013 121.310 120.400 -0.172 0.000 3.020 645 K HA -0.206 4.113 4.320 -0.001 0.000 0.266 645 K C -0.026 176.482 176.600 -0.154 0.000 1.067 645 K CA 1.182 57.370 56.287 -0.165 0.000 0.780 645 K CB -0.603 31.829 32.500 -0.113 0.000 1.220 645 K HN 0.128 nan 8.250 nan 0.000 0.483 646 D N -0.002 120.280 120.400 -0.197 0.000 2.262 646 D HA 0.107 4.747 4.640 -0.001 0.000 0.212 646 D C 1.167 177.384 176.300 -0.138 0.000 0.964 646 D CA 0.912 54.827 54.000 -0.142 0.000 0.875 646 D CB 0.221 40.942 40.800 -0.131 0.000 0.996 646 D HN 0.531 nan 8.370 nan 0.000 0.497 647 I N -1.942 118.486 120.570 -0.237 0.000 2.947 647 I HA 0.747 4.917 4.170 -0.001 0.000 0.314 647 I C -0.698 175.387 176.117 -0.054 0.000 1.028 647 I CA -1.122 60.101 61.300 -0.128 0.000 1.077 647 I CB 2.211 40.113 38.000 -0.162 0.000 1.274 647 I HN -0.190 nan 8.210 nan 0.000 0.485 648 A N 3.883 126.757 122.820 0.090 0.000 2.556 648 A HA 0.802 5.121 4.320 -0.001 0.000 0.294 648 A C -1.424 176.347 177.584 0.312 0.000 1.091 648 A CA -0.688 51.476 52.037 0.212 0.000 0.704 648 A CB 1.847 20.915 19.000 0.113 0.000 1.300 648 A HN 0.757 nan 8.150 nan 0.000 0.406 649 L N 1.259 122.748 121.223 0.443 0.000 2.322 649 L HA 0.550 4.890 4.340 -0.001 0.000 0.281 649 L C -1.079 176.070 176.870 0.465 0.000 1.014 649 L CA -0.513 54.585 54.840 0.431 0.000 0.815 649 L CB 1.596 43.865 42.059 0.350 0.000 1.247 649 L HN 0.617 nan 8.230 nan 0.000 0.421 650 L N 4.320 125.759 121.223 0.359 0.000 2.296 650 L HA 0.498 4.837 4.340 -0.001 0.000 0.286 650 L C -0.223 176.727 176.870 0.132 0.000 1.023 650 L CA -0.538 54.434 54.840 0.220 0.000 0.812 650 L CB 1.681 43.804 42.059 0.107 0.000 1.223 650 L HN 0.501 nan 8.230 nan 0.000 0.421 651 K N 4.224 124.592 120.400 -0.054 0.000 2.206 651 K HA 0.530 4.850 4.320 -0.001 0.000 0.264 651 K C -0.876 175.542 176.600 -0.303 0.000 0.967 651 K CA -0.675 55.273 56.287 -0.565 0.000 0.844 651 K CB 1.240 33.270 32.500 -0.783 0.000 1.099 651 K HN 0.531 nan 8.250 nan 0.000 0.441 652 L N 3.747 124.773 121.223 -0.328 0.000 2.367 652 L HA 0.044 4.383 4.340 -0.001 0.000 0.275 652 L C 1.801 178.586 176.870 -0.141 0.000 1.129 652 L CA -0.289 54.454 54.840 -0.161 0.000 0.839 652 L CB 1.326 43.314 42.059 -0.119 0.000 1.133 652 L HN 0.870 nan 8.230 nan 0.000 0.453 653 S N 1.094 116.752 115.700 -0.070 0.000 2.402 653 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 653 S C 0.703 175.275 174.600 -0.048 0.000 1.030 653 S CA 0.917 59.089 58.200 -0.047 0.000 1.003 653 S CB -0.304 62.887 63.200 -0.016 0.000 0.813 653 S HN 0.759 nan 8.310 nan 0.000 0.477 654 S N 0.558 116.230 115.700 -0.047 0.000 2.541 654 S HA 0.687 5.156 4.470 -0.001 0.000 0.271 654 S C -3.157 171.420 174.600 -0.039 0.000 1.133 654 S CA -1.729 56.451 58.200 -0.034 0.000 0.876 654 S CB 1.905 65.097 63.200 -0.013 0.000 1.105 654 S HN 0.177 nan 8.310 nan 0.000 0.470 655 P HA 0.334 nan 4.420 nan 0.000 0.273 655 P C -0.805 176.500 177.300 0.008 0.000 1.258 655 P CA -0.268 62.823 63.100 -0.015 0.000 0.802 655 P CB 0.268 31.972 31.700 0.007 0.000 1.040 656 A N 0.274 123.111 122.820 0.028 0.000 2.331 656 A HA 0.428 4.747 4.320 -0.001 0.000 0.320 656 A C -0.301 177.316 177.584 0.055 0.000 1.138 656 A CA -0.805 51.257 52.037 0.041 0.000 0.790 656 A CB 0.706 19.738 19.000 0.053 0.000 1.206 656 A HN 0.275 nan 8.150 nan 0.000 0.470 657 V N 4.617 124.562 119.914 0.052 0.000 2.409 657 V HA -0.013 4.106 4.120 -0.001 0.000 0.270 657 V C 0.250 176.389 176.094 0.075 0.000 1.019 657 V CA -0.016 62.323 62.300 0.064 0.000 1.066 657 V CB -0.498 31.359 31.823 0.057 0.000 1.021 657 V HN 0.588 nan 8.190 nan 0.000 0.476 658 I N 6.375 127.005 120.570 0.100 0.000 2.494 658 I HA 0.168 4.337 4.170 -0.001 0.000 0.289 658 I C 0.950 177.142 176.117 0.125 0.000 1.106 658 I CA 0.762 62.125 61.300 0.105 0.000 1.369 658 I CB 0.234 38.332 38.000 0.164 0.000 1.410 658 I HN 0.831 nan 8.210 nan 0.000 0.523 659 T N 1.722 116.258 114.554 -0.029 0.000 2.718 659 T HA 0.386 4.736 4.350 -0.001 0.000 0.267 659 T C 0.598 174.952 174.700 -0.576 0.000 0.957 659 T CA -0.543 61.520 62.100 -0.062 0.000 1.025 659 T CB 1.322 70.186 68.868 -0.006 0.000 1.355 659 T HN 0.467 nan 8.240 nan 0.000 0.572 660 D N -1.045 119.099 120.400 -0.426 0.000 2.349 660 D HA 0.150 4.789 4.640 -0.001 0.000 0.224 660 D C 1.091 177.196 176.300 -0.325 0.000 1.029 660 D CA 0.198 53.874 54.000 -0.540 0.000 0.879 660 D CB -0.019 40.725 40.800 -0.093 0.000 0.906 660 D HN 0.582 nan 8.370 nan 0.000 0.528 661 K N -0.350 119.897 120.400 -0.255 0.000 2.402 661 K HA 0.244 4.564 4.320 -0.001 0.000 0.203 661 K C -0.618 175.954 176.600 -0.047 0.000 1.077 661 K CA 0.010 56.196 56.287 -0.169 0.000 1.051 661 K CB 2.056 34.370 32.500 -0.310 0.000 0.907 661 K HN -0.040 nan 8.250 nan 0.000 0.554 662 V N 2.773 122.631 119.914 -0.092 0.000 2.516 662 V HA 0.395 4.515 4.120 -0.001 0.000 0.271 662 V C -1.045 175.030 176.094 -0.033 0.000 0.992 662 V CA -0.576 61.718 62.300 -0.010 0.000 0.857 662 V CB 1.064 32.905 31.823 0.030 0.000 1.047 662 V HN 0.102 nan 8.190 nan 0.000 0.455 663 I N 5.470 126.061 120.570 0.036 0.000 2.533 663 I HA 0.487 4.656 4.170 -0.001 0.000 0.290 663 I C -2.618 173.691 176.117 0.319 0.000 1.056 663 I CA -2.163 59.201 61.300 0.107 0.000 1.057 663 I CB 3.248 41.281 38.000 0.056 0.000 1.240 663 I HN 0.335 nan 8.210 nan 0.000 0.423 664 P HA 0.160 nan 4.420 nan 0.000 0.271 664 P C -0.800 176.627 177.300 0.212 0.000 1.233 664 P CA -0.207 63.045 63.100 0.254 0.000 0.789 664 P CB 0.644 32.439 31.700 0.159 0.000 0.951 665 A N 0.723 123.533 122.820 -0.018 0.000 2.294 665 A HA 0.489 4.809 4.320 -0.001 0.000 0.330 665 A C -0.433 177.014 177.584 -0.229 0.000 1.133 665 A CA -0.388 51.372 52.037 -0.461 0.000 0.836 665 A CB 0.320 18.760 19.000 -0.933 0.000 1.190 665 A HN 0.570 nan 8.150 nan 0.000 0.492 666 c N 1.143 119.598 118.600 -0.243 0.000 2.452 666 c HA 0.488 5.058 4.570 -0.001 0.000 0.379 666 c C 0.677 174.690 174.090 -0.127 0.000 1.275 666 c CA -0.474 55.774 56.329 -0.135 0.000 2.056 666 c CB -0.928 41.512 42.510 -0.117 0.000 2.506 666 c HN 0.700 nan 8.230 nan 0.000 0.560 667 L N 5.331 126.504 121.223 -0.085 0.000 2.466 667 L HA 0.396 4.735 4.340 -0.001 0.000 0.257 667 L C -1.517 175.314 176.870 -0.066 0.000 1.189 667 L CA -0.948 53.857 54.840 -0.059 0.000 0.813 667 L CB 0.466 42.499 42.059 -0.043 0.000 1.118 667 L HN 0.499 nan 8.230 nan 0.000 0.471 668 P HA 0.235 nan 4.420 nan 0.000 0.304 668 P C -1.363 175.904 177.300 -0.055 0.000 1.310 668 P CA -0.632 62.427 63.100 -0.068 0.000 0.796 668 P CB 1.183 32.881 31.700 -0.002 0.000 1.297 669 S N -0.833 114.810 115.700 -0.094 0.000 2.548 669 S HA 0.334 4.803 4.470 -0.001 0.000 0.277 669 S C -2.385 172.239 174.600 0.039 0.000 1.315 669 S CA -1.250 56.923 58.200 -0.046 0.000 1.050 669 S CB -0.846 62.304 63.200 -0.084 0.000 0.918 669 S HN 0.262 nan 8.310 nan 0.000 0.497 670 P HA 0.000 nan 4.420 nan 0.000 0.261 670 P C 0.127 177.455 177.300 0.047 0.000 1.165 670 P CA 0.571 63.688 63.100 0.029 0.000 0.759 670 P CB 0.043 31.747 31.700 0.006 0.000 0.772 671 N N -0.969 117.747 118.700 0.026 0.000 2.713 671 N HA -0.268 4.471 4.740 -0.001 0.000 0.251 671 N C -0.091 175.450 175.510 0.051 0.000 1.117 671 N CA 0.804 53.858 53.050 0.007 0.000 0.770 671 N CB -1.934 36.544 38.487 -0.015 0.000 1.137 671 N HN 0.511 nan 8.380 nan 0.000 0.566 672 Y N 1.284 121.568 120.300 -0.027 0.000 2.480 672 Y HA 0.274 4.824 4.550 -0.001 0.000 0.338 672 Y C 0.308 176.198 175.900 -0.016 0.000 1.220 672 Y CA -0.029 58.058 58.100 -0.022 0.000 1.430 672 Y CB 0.840 39.287 38.460 -0.020 0.000 1.311 672 Y HN -0.074 nan 8.280 nan 0.000 0.575 673 V N 7.211 126.577 119.914 -0.913 0.000 2.325 673 V HA 0.178 4.297 4.120 -0.001 0.000 0.280 673 V C -0.600 174.952 176.094 -0.903 0.000 1.016 673 V CA -1.157 60.741 62.300 -0.670 0.000 0.818 673 V CB 0.806 32.417 31.823 -0.354 0.000 1.019 673 V HN 0.658 nan 8.190 nan 0.000 0.434 674 V N 4.512 124.064 119.914 -0.604 0.000 2.644 674 V HA 0.190 4.309 4.120 -0.001 0.000 0.305 674 V C 1.204 177.188 176.094 -0.184 0.000 1.053 674 V CA 0.486 62.630 62.300 -0.260 0.000 1.186 674 V CB 0.668 32.481 31.823 -0.016 0.000 0.895 674 V HN 0.978 nan 8.190 nan 0.000 0.490 675 A N 4.000 126.758 122.820 -0.104 0.000 2.425 675 A HA 0.232 4.551 4.320 -0.001 0.000 0.242 675 A C 0.354 177.905 177.584 -0.055 0.000 1.077 675 A CA -0.262 51.732 52.037 -0.072 0.000 0.781 675 A CB -0.002 18.983 19.000 -0.025 0.000 1.020 675 A HN 0.987 nan 8.150 nan 0.000 0.494 676 D N -0.534 119.834 120.400 -0.053 0.000 2.449 676 D HA 0.241 4.881 4.640 -0.001 0.000 0.236 676 D C 0.974 177.247 176.300 -0.046 0.000 1.149 676 D CA 0.960 54.928 54.000 -0.053 0.000 0.878 676 D CB 0.201 40.976 40.800 -0.042 0.000 1.198 676 D HN 0.601 nan 8.370 nan 0.000 0.446 677 R N -0.100 120.362 120.500 -0.063 0.000 3.749 677 R HA -0.162 4.177 4.340 -0.001 0.000 0.476 677 R C -0.167 176.105 176.300 -0.047 0.000 0.814 677 R CA 1.254 57.319 56.100 -0.059 0.000 1.494 677 R CB -2.255 28.026 30.300 -0.032 0.000 2.164 677 R HN 0.531 nan 8.270 nan 0.000 0.473 678 T N 2.604 117.137 114.554 -0.035 0.000 2.871 678 T HA 0.024 4.373 4.350 -0.001 0.000 0.296 678 T C 0.262 174.941 174.700 -0.035 0.000 0.998 678 T CA 0.127 62.223 62.100 -0.006 0.000 1.162 678 T CB 0.634 69.514 68.868 0.020 0.000 0.947 678 T HN -0.005 nan 8.240 nan 0.000 0.536 679 E N 2.265 122.461 120.200 -0.007 0.000 2.257 679 E HA 0.267 4.616 4.350 -0.001 0.000 0.278 679 E C -0.182 176.383 176.600 -0.060 0.000 1.049 679 E CA -0.134 56.227 56.400 -0.066 0.000 0.876 679 E CB 0.516 30.208 29.700 -0.014 0.000 1.035 679 E HN 0.610 nan 8.360 nan 0.000 0.419 680 c N 2.496 120.958 118.600 -0.230 0.000 3.119 680 c HA 0.667 5.236 4.570 -0.001 0.000 0.359 680 c C -0.408 173.340 174.090 -0.570 0.000 1.486 680 c CA -0.690 55.534 56.329 -0.174 0.000 1.556 680 c CB 0.791 43.215 42.510 -0.143 0.000 2.063 680 c HN 0.646 nan 8.230 nan 0.000 0.454 681 F N 0.803 120.716 119.950 -0.062 0.000 2.588 681 F HA 0.744 5.270 4.527 -0.001 0.000 0.310 681 F C -0.058 175.568 175.800 -0.290 0.000 1.082 681 F CA -0.707 57.185 58.000 -0.180 0.000 0.929 681 F CB 1.270 40.104 39.000 -0.276 0.000 1.254 681 F HN 0.473 nan 8.300 nan 0.000 0.455 682 I N -0.107 120.388 120.570 -0.125 0.000 2.646 682 I HA 0.936 5.105 4.170 -0.001 0.000 0.299 682 I C -0.716 175.249 176.117 -0.253 0.000 1.036 682 I CA -0.631 60.575 61.300 -0.157 0.000 1.074 682 I CB 2.291 40.261 38.000 -0.051 0.000 1.258 682 I HN 0.603 nan 8.210 nan 0.000 0.430 683 T N 1.012 115.371 114.554 -0.326 0.000 2.883 683 T HA 0.958 5.307 4.350 -0.001 0.000 0.301 683 T C -0.280 174.207 174.700 -0.356 0.000 1.158 683 T CA -0.306 61.519 62.100 -0.459 0.000 1.007 683 T CB 1.723 70.081 68.868 -0.849 0.000 1.186 683 T HN 1.627 nan 8.240 nan 0.000 0.499 684 G N -0.228 108.290 108.800 -0.470 0.000 2.343 684 G HA2 0.329 4.288 3.960 -0.001 0.000 0.289 684 G HA3 0.329 4.288 3.960 -0.001 0.000 0.289 684 G C -1.410 173.188 174.900 -0.503 0.000 1.295 684 G CA -0.719 44.120 45.100 -0.435 0.000 0.869 684 G HN 0.684 nan 8.290 nan 0.000 0.522 685 W N 1.138 122.424 121.300 -0.024 0.000 2.926 685 W HA 0.307 4.966 4.660 -0.001 0.000 0.419 685 W C 1.624 178.159 176.519 0.027 0.000 0.993 685 W CA 0.147 57.467 57.345 -0.043 0.000 2.025 685 W CB 0.718 30.078 29.460 -0.166 0.000 1.152 685 W HN 0.892 nan 8.180 nan 0.000 0.659 686 G N 0.971 109.861 108.800 0.151 0.000 2.469 686 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 686 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 686 G C 0.673 175.609 174.900 0.060 0.000 1.136 686 G CA 0.850 46.002 45.100 0.088 0.000 0.759 686 G HN -0.058 nan 8.290 nan 0.000 0.562 687 E N 0.492 120.721 120.200 0.048 0.000 2.229 687 E HA 0.320 4.669 4.350 -0.001 0.000 0.283 687 E C 0.578 177.213 176.600 0.058 0.000 1.030 687 E CA 0.068 56.489 56.400 0.036 0.000 0.836 687 E CB 1.256 30.968 29.700 0.019 0.000 1.068 687 E HN 0.253 nan 8.360 nan 0.000 0.401 688 T N 0.231 114.811 114.554 0.045 0.000 3.337 688 T HA 0.211 4.560 4.350 -0.001 0.000 0.299 688 T C 0.731 175.446 174.700 0.026 0.000 0.998 688 T CA -0.315 61.812 62.100 0.045 0.000 0.948 688 T CB 0.177 69.077 68.868 0.053 0.000 1.170 688 T HN 0.270 nan 8.240 nan 0.000 0.508 689 Q N 0.694 120.507 119.800 0.022 0.000 2.317 689 Q HA 0.297 4.636 4.340 -0.001 0.000 0.220 689 Q C 1.227 177.237 176.000 0.017 0.000 0.873 689 Q CA -0.264 55.548 55.803 0.015 0.000 0.936 689 Q CB 0.694 29.440 28.738 0.013 0.000 1.105 689 Q HN 0.687 nan 8.270 nan 0.000 0.520 690 G N -0.098 108.720 108.800 0.031 0.000 2.491 690 G HA2 0.075 4.034 3.960 -0.001 0.000 0.242 690 G HA3 0.075 4.034 3.960 -0.001 0.000 0.242 690 G C 0.413 175.313 174.900 -0.001 0.000 1.266 690 G CA -0.105 45.026 45.100 0.051 0.000 0.844 690 G HN 0.010 nan 8.290 nan 0.000 0.571 691 T N 0.997 115.524 114.554 -0.045 0.000 3.044 691 T HA 0.170 4.519 4.350 -0.001 0.000 0.255 691 T C 0.138 174.537 174.700 -0.501 0.000 1.073 691 T CA 0.573 62.497 62.100 -0.294 0.000 1.125 691 T CB -0.101 68.513 68.868 -0.423 0.000 0.908 691 T HN 0.307 nan 8.240 nan 0.000 0.480 692 F N 0.255 120.217 119.950 0.019 0.000 2.422 692 F HA 0.572 5.098 4.527 -0.001 0.000 0.333 692 F C 1.487 177.303 175.800 0.028 0.000 1.095 692 F CA -0.735 57.279 58.000 0.022 0.000 1.038 692 F CB 1.131 40.143 39.000 0.019 0.000 1.156 692 F HN 0.128 nan 8.300 nan 0.000 0.483 693 G N 1.190 110.091 108.800 0.168 0.000 2.168 693 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.263 693 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.263 693 G C 0.313 175.266 174.900 0.088 0.000 0.977 693 G CA -0.120 45.056 45.100 0.126 0.000 0.659 693 G HN 1.121 nan 8.290 nan 0.000 0.533 694 A N -0.529 122.323 122.820 0.053 0.000 2.567 694 A HA 0.583 4.902 4.320 -0.001 0.000 0.240 694 A C 2.096 179.715 177.584 0.058 0.000 1.053 694 A CA 2.148 54.210 52.037 0.042 0.000 0.755 694 A CB -0.150 18.850 19.000 0.000 0.000 0.978 694 A HN 2.429 nan 8.150 nan 0.000 0.507 695 G N 1.125 109.978 108.800 0.089 0.000 2.258 695 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.233 695 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.233 695 G C 0.166 175.191 174.900 0.207 0.000 1.006 695 G CA 0.170 45.322 45.100 0.087 0.000 0.620 695 G HN 0.946 nan 8.290 nan 0.000 0.511 696 L N 1.545 122.867 121.223 0.166 0.000 2.331 696 L HA 0.580 4.919 4.340 -0.001 0.000 0.278 696 L C 1.047 177.852 176.870 -0.109 0.000 1.106 696 L CA -1.074 53.809 54.840 0.072 0.000 0.824 696 L CB 1.087 43.194 42.059 0.081 0.000 1.142 696 L HN 0.231 nan 8.230 nan 0.000 0.443 697 L N 4.538 125.491 121.223 -0.450 0.000 2.578 697 L HA 0.000 4.340 4.340 -0.001 0.000 0.279 697 L C -0.050 176.502 176.870 -0.529 0.000 1.227 697 L CA 1.118 55.396 54.840 -0.937 0.000 0.900 697 L CB -0.132 41.354 42.059 -0.956 0.000 1.144 697 L HN 0.539 nan 8.230 nan 0.000 0.496 698 K N 3.693 123.816 120.400 -0.461 0.000 2.295 698 K HA 0.607 4.926 4.320 -0.001 0.000 0.239 698 K C -1.105 175.369 176.600 -0.211 0.000 0.991 698 K CA -0.790 55.362 56.287 -0.224 0.000 0.845 698 K CB 1.833 34.252 32.500 -0.134 0.000 1.197 698 K HN 0.755 nan 8.250 nan 0.000 0.441 699 E N -0.138 120.008 120.200 -0.089 0.000 2.367 699 E HA 0.766 5.116 4.350 -0.001 0.000 0.273 699 E C -1.672 174.954 176.600 0.045 0.000 0.903 699 E CA -1.332 55.034 56.400 -0.057 0.000 0.764 699 E CB 2.096 31.826 29.700 0.051 0.000 1.252 699 E HN 0.512 nan 8.360 nan 0.000 0.446 700 A N 1.538 124.409 122.820 0.084 0.000 2.539 700 A HA 0.481 4.800 4.320 -0.001 0.000 0.296 700 A C -1.421 176.199 177.584 0.059 0.000 1.073 700 A CA -0.781 51.308 52.037 0.087 0.000 0.700 700 A CB 2.080 21.093 19.000 0.021 0.000 1.296 700 A HN 0.635 nan 8.150 nan 0.000 0.405 701 Q N 1.232 121.004 119.800 -0.046 0.000 2.290 701 Q HA 0.714 5.053 4.340 -0.001 0.000 0.259 701 Q C -1.811 174.054 176.000 -0.226 0.000 0.941 701 Q CA -0.372 55.159 55.803 -0.453 0.000 0.912 701 Q CB 0.858 29.372 28.738 -0.372 0.000 1.244 701 Q HN 0.678 nan 8.270 nan 0.000 0.441 702 L N 6.572 127.584 121.223 -0.350 0.000 2.409 702 L HA 0.624 4.963 4.340 -0.001 0.000 0.272 702 L C -2.389 174.285 176.870 -0.328 0.000 0.980 702 L CA -2.217 52.459 54.840 -0.274 0.000 0.826 702 L CB 2.259 44.186 42.059 -0.220 0.000 1.268 702 L HN 0.622 nan 8.230 nan 0.000 0.407 703 P HA 0.154 nan 4.420 nan 0.000 0.288 703 P C -0.448 176.705 177.300 -0.245 0.000 1.267 703 P CA -0.414 62.520 63.100 -0.276 0.000 0.815 703 P CB 2.059 33.593 31.700 -0.277 0.000 0.989 704 V N 2.878 122.689 119.914 -0.171 0.000 2.715 704 V HA 0.264 4.384 4.120 -0.001 0.000 0.299 704 V C -0.123 175.894 176.094 -0.129 0.000 1.054 704 V CA -0.020 62.194 62.300 -0.143 0.000 1.077 704 V CB -0.127 31.633 31.823 -0.104 0.000 0.972 704 V HN 0.247 nan 8.190 nan 0.000 0.484 705 I N 3.837 124.338 120.570 -0.115 0.000 2.339 705 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 705 I C 0.478 176.556 176.117 -0.065 0.000 0.994 705 I CA -0.315 60.920 61.300 -0.108 0.000 1.191 705 I CB 1.132 39.046 38.000 -0.142 0.000 1.343 705 I HN 0.918 nan 8.210 nan 0.000 0.458 706 E N 4.895 125.063 120.200 -0.053 0.000 2.585 706 E HA -0.102 4.247 4.350 -0.001 0.000 0.252 706 E C 0.762 177.355 176.600 -0.012 0.000 0.981 706 E CA 0.032 56.412 56.400 -0.034 0.000 0.943 706 E CB 0.657 30.341 29.700 -0.026 0.000 0.923 706 E HN 0.415 nan 8.360 nan 0.000 0.486 707 N N 4.167 122.862 118.700 -0.007 0.000 2.096 707 N HA -0.257 4.482 4.740 -0.001 0.000 0.195 707 N C 1.409 176.937 175.510 0.031 0.000 1.017 707 N CA 1.343 54.401 53.050 0.014 0.000 0.870 707 N CB -0.143 38.350 38.487 0.010 0.000 1.024 707 N HN 0.495 nan 8.380 nan 0.000 0.434 708 K N 0.645 121.059 120.400 0.023 0.000 2.089 708 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 708 K C 1.530 178.169 176.600 0.065 0.000 1.048 708 K CA 1.358 57.666 56.287 0.035 0.000 0.926 708 K CB -0.057 32.456 32.500 0.022 0.000 0.714 708 K HN 0.057 nan 8.250 nan 0.000 0.448 709 V N 0.328 120.285 119.914 0.070 0.000 2.379 709 V HA -0.215 3.904 4.120 -0.001 0.000 0.243 709 V C 2.523 178.740 176.094 0.205 0.000 1.035 709 V CA 1.420 63.798 62.300 0.130 0.000 1.035 709 V CB -0.513 31.358 31.823 0.079 0.000 0.673 709 V HN 0.549 nan 8.190 nan 0.000 0.457 710 c N 1.400 120.059 118.600 0.098 0.000 2.396 710 c HA -0.210 4.360 4.570 -0.001 0.000 0.277 710 c C 2.424 176.625 174.090 0.186 0.000 1.231 710 c CA 1.633 58.017 56.329 0.091 0.000 1.775 710 c CB -1.527 41.001 42.510 0.029 0.000 2.036 710 c HN 0.623 nan 8.230 nan 0.000 0.484 711 N N 0.405 119.192 118.700 0.145 0.000 2.398 711 N HA 0.086 4.825 4.740 -0.001 0.000 0.188 711 N C 0.405 175.988 175.510 0.122 0.000 1.122 711 N CA 0.217 53.339 53.050 0.119 0.000 0.866 711 N CB -0.202 38.331 38.487 0.076 0.000 0.970 711 N HN 0.649 nan 8.380 nan 0.000 0.462 712 R N 0.097 120.696 120.500 0.165 0.000 2.679 712 R HA -0.067 4.273 4.340 -0.001 0.000 0.268 712 R C 1.095 177.384 176.300 -0.018 0.000 1.044 712 R CA -0.259 55.882 56.100 0.069 0.000 1.105 712 R CB 0.379 30.700 30.300 0.035 0.000 0.989 712 R HN 0.120 nan 8.270 nan 0.000 0.447 713 Y N 2.319 122.543 120.300 -0.127 0.000 2.133 713 Y HA -0.359 4.191 4.550 -0.001 0.000 0.279 713 Y C 1.307 177.083 175.900 -0.207 0.000 1.209 713 Y CA 2.429 60.450 58.100 -0.131 0.000 1.152 713 Y CB 0.051 38.443 38.460 -0.113 0.000 0.961 713 Y HN 0.659 nan 8.280 nan 0.000 0.512 714 E N -0.856 119.088 120.200 -0.427 0.000 2.268 714 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 714 E C 0.957 177.197 176.600 -0.600 0.000 0.995 714 E CA 1.309 57.321 56.400 -0.648 0.000 0.836 714 E CB -0.273 28.872 29.700 -0.926 0.000 0.763 714 E HN 0.440 nan 8.360 nan 0.000 0.491 715 F N -0.682 119.226 119.950 -0.070 0.000 2.393 715 F HA 0.283 4.809 4.527 -0.001 0.000 0.205 715 F C 1.558 177.315 175.800 -0.072 0.000 1.104 715 F CA -0.373 57.593 58.000 -0.057 0.000 1.070 715 F CB -0.714 38.273 39.000 -0.021 0.000 1.368 715 F HN -0.205 nan 8.300 nan 0.000 0.607 716 L N 0.461 121.799 121.223 0.191 0.000 2.592 716 L HA 0.122 4.461 4.340 -0.001 0.000 0.227 716 L C 0.078 176.967 176.870 0.033 0.000 1.127 716 L CA 0.144 55.030 54.840 0.077 0.000 0.884 716 L CB -0.766 41.339 42.059 0.076 0.000 1.065 716 L HN 0.478 nan 8.230 nan 0.000 0.457 717 N N 1.903 120.615 118.700 0.019 0.000 2.699 717 N HA -0.228 4.511 4.740 -0.001 0.000 0.256 717 N C 0.964 176.501 175.510 0.045 0.000 0.993 717 N CA 0.998 54.059 53.050 0.018 0.000 0.759 717 N CB -0.970 37.486 38.487 -0.052 0.000 0.906 717 N HN 0.612 nan 8.380 nan 0.000 0.541 718 G N -0.639 108.194 108.800 0.054 0.000 2.143 718 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.249 718 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.249 718 G C 0.891 175.813 174.900 0.037 0.000 0.981 718 G CA 0.550 45.678 45.100 0.046 0.000 0.665 718 G HN 0.632 nan 8.290 nan 0.000 0.528 719 R N -0.720 119.801 120.500 0.035 0.000 2.310 719 R HA 0.311 4.650 4.340 -0.001 0.000 0.202 719 R C 0.442 176.761 176.300 0.031 0.000 0.933 719 R CA 0.429 56.546 56.100 0.029 0.000 1.054 719 R CB 0.636 30.949 30.300 0.022 0.000 0.985 719 R HN 0.320 nan 8.270 nan 0.000 0.489 720 V N 2.818 122.754 119.914 0.037 0.000 2.347 720 V HA 0.121 4.241 4.120 -0.001 0.000 0.280 720 V C 0.215 176.332 176.094 0.037 0.000 1.021 720 V CA -0.806 61.517 62.300 0.038 0.000 0.847 720 V CB 1.392 33.240 31.823 0.043 0.000 0.990 720 V HN 0.142 nan 8.190 nan 0.000 0.444 721 Q N 2.473 122.297 119.800 0.040 0.000 2.396 721 Q HA 0.189 4.529 4.340 -0.001 0.000 0.221 721 Q C 1.503 177.524 176.000 0.036 0.000 1.025 721 Q CA 0.255 56.080 55.803 0.037 0.000 0.946 721 Q CB 0.568 29.333 28.738 0.045 0.000 1.224 721 Q HN 0.833 nan 8.270 nan 0.000 0.539 722 S N -0.826 114.887 115.700 0.021 0.000 2.474 722 S HA -0.119 4.350 4.470 -0.001 0.000 0.235 722 S C 1.533 176.143 174.600 0.016 0.000 0.997 722 S CA 1.318 59.522 58.200 0.006 0.000 0.949 722 S CB -0.592 62.598 63.200 -0.016 0.000 0.766 722 S HN 0.735 nan 8.310 nan 0.000 0.517 723 T N -1.021 113.560 114.554 0.046 0.000 3.160 723 T HA 0.261 4.610 4.350 -0.001 0.000 0.257 723 T C 0.172 174.982 174.700 0.183 0.000 1.147 723 T CA 0.038 62.204 62.100 0.109 0.000 1.064 723 T CB -0.302 68.675 68.868 0.182 0.000 0.949 723 T HN 0.555 nan 8.240 nan 0.000 0.526 724 E N 0.414 120.684 120.200 0.118 0.000 2.392 724 E HA 0.692 5.042 4.350 -0.001 0.000 0.269 724 E C -1.106 175.552 176.600 0.096 0.000 0.924 724 E CA -1.227 55.246 56.400 0.122 0.000 0.784 724 E CB 1.938 31.695 29.700 0.095 0.000 1.292 724 E HN 0.254 nan 8.360 nan 0.000 0.447 725 L N -2.154 119.143 121.223 0.124 0.000 2.303 725 L HA 0.868 5.207 4.340 -0.001 0.000 0.256 725 L C -1.192 175.768 176.870 0.150 0.000 1.034 725 L CA -0.773 54.125 54.840 0.096 0.000 0.832 725 L CB 1.212 43.306 42.059 0.059 0.000 1.403 725 L HN 0.602 nan 8.230 nan 0.000 0.419 726 c N 0.435 119.088 118.600 0.088 0.000 2.707 726 c HA 1.020 5.589 4.570 -0.001 0.000 0.313 726 c C 0.062 174.170 174.090 0.030 0.000 1.209 726 c CA -0.211 56.181 56.329 0.105 0.000 1.635 726 c CB 1.010 43.536 42.510 0.027 0.000 2.206 726 c HN 1.192 nan 8.230 nan 0.000 0.485 727 A N 1.332 124.194 122.820 0.069 0.000 2.520 727 A HA 1.014 5.333 4.320 -0.001 0.000 0.298 727 A C -0.287 177.257 177.584 -0.065 0.000 1.051 727 A CA 0.413 52.403 52.037 -0.079 0.000 0.690 727 A CB 1.398 20.254 19.000 -0.239 0.000 1.281 727 A HN 2.184 nan 8.150 nan 0.000 0.402 728 G N 0.990 109.663 108.800 -0.211 0.000 2.368 728 G HA2 0.442 4.401 3.960 -0.001 0.000 0.269 728 G HA3 0.442 4.401 3.960 -0.001 0.000 0.269 728 G C -1.650 172.975 174.900 -0.458 0.000 1.291 728 G CA -0.789 44.188 45.100 -0.206 0.000 0.903 728 G HN 1.024 nan 8.290 nan 0.000 0.483 729 H N -0.354 118.653 119.070 -0.105 0.000 2.690 729 H HA 0.547 5.103 4.556 -0.001 0.000 0.368 729 H C 0.316 175.559 175.328 -0.142 0.000 1.150 729 H CA -0.516 55.468 56.048 -0.107 0.000 1.174 729 H CB 2.179 31.899 29.762 -0.069 0.000 1.684 729 H HN 0.283 nan 8.280 nan 0.000 0.538 730 L N 0.602 121.784 121.223 -0.069 0.000 2.664 730 L HA 0.406 4.745 4.340 -0.001 0.000 0.233 730 L C 0.629 177.517 176.870 0.031 0.000 1.113 730 L CA 0.139 54.900 54.840 -0.133 0.000 0.896 730 L CB 0.585 42.465 42.059 -0.298 0.000 1.163 730 L HN 0.418 nan 8.230 nan 0.000 0.497 731 A N -0.932 121.922 122.820 0.057 0.000 2.515 731 A HA 0.608 4.927 4.320 -0.001 0.000 0.298 731 A C 0.797 178.406 177.584 0.041 0.000 1.059 731 A CA 0.127 52.200 52.037 0.060 0.000 0.698 731 A CB 1.227 20.262 19.000 0.059 0.000 1.289 731 A HN 0.203 nan 8.150 nan 0.000 0.404 732 G N 0.688 109.500 108.800 0.020 0.000 2.337 732 G HA2 0.073 4.032 3.960 -0.001 0.000 0.290 732 G HA3 0.073 4.032 3.960 -0.001 0.000 0.290 732 G C 0.817 175.686 174.900 -0.052 0.000 1.003 732 G CA 1.260 46.352 45.100 -0.014 0.000 0.825 732 G HN 1.848 nan 8.290 nan 0.000 0.509 733 G N -2.006 106.785 108.800 -0.015 0.000 2.522 733 G HA2 0.747 4.706 3.960 -0.001 0.000 0.304 733 G HA3 0.747 4.706 3.960 -0.001 0.000 0.304 733 G C -0.062 174.825 174.900 -0.021 0.000 1.210 733 G CA 0.595 45.680 45.100 -0.026 0.000 0.960 733 G HN 0.911 nan 8.290 nan 0.000 0.497 734 T N -1.377 113.167 114.554 -0.017 0.000 2.804 734 T HA 0.405 4.754 4.350 -0.001 0.000 0.290 734 T C -1.083 173.622 174.700 0.008 0.000 1.099 734 T CA -0.630 61.465 62.100 -0.009 0.000 1.011 734 T CB 1.370 70.222 68.868 -0.026 0.000 1.291 734 T HN 0.332 nan 8.240 nan 0.000 0.523 735 D N 1.962 122.365 120.400 0.004 0.000 2.488 735 D HA 0.244 4.883 4.640 -0.001 0.000 0.238 735 D C -0.052 176.254 176.300 0.010 0.000 1.138 735 D CA 0.658 54.661 54.000 0.005 0.000 0.873 735 D CB 0.799 41.600 40.800 0.001 0.000 1.183 735 D HN 0.544 nan 8.370 nan 0.000 0.458 736 S N 0.457 116.165 115.700 0.013 0.000 2.158 736 S HA 0.332 4.802 4.470 -0.001 0.000 0.160 736 S C -0.090 174.515 174.600 0.008 0.000 1.693 736 S CA -0.799 57.413 58.200 0.021 0.000 1.251 736 S CB -0.214 63.014 63.200 0.048 0.000 1.153 736 S HN 0.435 nan 8.310 nan 0.000 0.439 737 c N 1.754 120.350 118.600 -0.006 0.000 3.098 737 c HA 0.338 4.907 4.570 -0.001 0.000 0.265 737 c C 1.737 175.816 174.090 -0.019 0.000 1.572 737 c CA -0.357 55.960 56.329 -0.021 0.000 1.788 737 c CB -0.938 41.554 42.510 -0.030 0.000 2.982 737 c HN 0.762 nan 8.230 nan 0.000 0.532 738 Q N 1.571 121.359 119.800 -0.021 0.000 2.230 738 Q HA 0.118 4.458 4.340 -0.001 0.000 0.202 738 Q C 1.425 177.391 176.000 -0.057 0.000 0.963 738 Q CA 0.974 56.750 55.803 -0.044 0.000 0.866 738 Q CB -0.147 28.549 28.738 -0.069 0.000 0.931 738 Q HN 0.699 nan 8.270 nan 0.000 0.452 739 G N 0.313 109.092 108.800 -0.036 0.000 2.503 739 G HA2 0.211 4.170 3.960 -0.001 0.000 0.257 739 G HA3 0.211 4.170 3.960 -0.001 0.000 0.257 739 G C -0.585 174.318 174.900 0.005 0.000 1.214 739 G CA -0.587 44.499 45.100 -0.023 0.000 0.839 739 G HN -0.014 nan 8.290 nan 0.000 0.559 740 D N 0.075 120.500 120.400 0.042 0.000 2.388 740 D HA 0.421 5.060 4.640 -0.001 0.000 0.254 740 D C 0.582 176.891 176.300 0.015 0.000 1.111 740 D CA -0.072 53.959 54.000 0.052 0.000 0.993 740 D CB 1.634 42.522 40.800 0.146 0.000 1.118 740 D HN 0.511 nan 8.370 nan 0.000 0.502 741 A N -0.284 122.522 122.820 -0.023 0.000 2.477 741 A HA 0.433 4.752 4.320 -0.001 0.000 0.246 741 A C 1.306 178.949 177.584 0.098 0.000 1.078 741 A CA 0.673 52.727 52.037 0.029 0.000 0.770 741 A CB -0.018 19.033 19.000 0.084 0.000 1.011 741 A HN 0.793 nan 8.150 nan 0.000 0.494 742 G N 1.545 110.413 108.800 0.113 0.000 2.234 742 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.260 742 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.260 742 G C 1.046 176.011 174.900 0.107 0.000 0.987 742 G CA 0.659 45.826 45.100 0.111 0.000 0.625 742 G HN 2.007 nan 8.290 nan 0.000 0.532 743 G N 0.934 109.793 108.800 0.099 0.000 2.699 743 G HA2 0.493 4.452 3.960 -0.001 0.000 0.246 743 G HA3 0.493 4.452 3.960 -0.001 0.000 0.246 743 G C -1.562 173.406 174.900 0.113 0.000 1.219 743 G CA 0.112 45.272 45.100 0.099 0.000 0.866 743 G HN 0.432 nan 8.290 nan 0.000 0.572 744 P HA 0.350 nan 4.420 nan 0.000 0.282 744 P C -0.971 176.350 177.300 0.035 0.000 1.259 744 P CA -0.529 62.628 63.100 0.095 0.000 0.826 744 P CB 1.985 33.782 31.700 0.162 0.000 1.064 745 L N 2.639 123.862 121.223 -0.001 0.000 2.471 745 L HA 0.385 4.724 4.340 -0.001 0.000 0.263 745 L C -0.721 176.113 176.870 -0.061 0.000 0.985 745 L CA -0.796 53.972 54.840 -0.119 0.000 0.868 745 L CB 1.332 43.181 42.059 -0.350 0.000 1.203 745 L HN 0.166 nan 8.230 nan 0.000 0.429 746 V N 0.800 120.715 119.914 0.002 0.000 2.732 746 V HA 0.729 4.848 4.120 -0.001 0.000 0.310 746 V C -0.378 175.865 176.094 0.248 0.000 1.053 746 V CA -0.655 61.714 62.300 0.114 0.000 0.957 746 V CB 1.498 33.435 31.823 0.190 0.000 1.018 746 V HN 0.797 nan 8.190 nan 0.000 0.452 747 c N 4.143 122.916 118.600 0.288 0.000 2.431 747 c HA 0.574 5.143 4.570 -0.001 0.000 0.321 747 c C -0.275 174.031 174.090 0.360 0.000 1.202 747 c CA -0.681 55.845 56.329 0.330 0.000 1.398 747 c CB 0.645 43.251 42.510 0.159 0.000 2.047 747 c HN 0.912 nan 8.230 nan 0.000 0.465 748 F N 3.299 123.404 119.950 0.259 0.000 2.529 748 F HA 0.324 4.850 4.527 -0.001 0.000 0.365 748 F C 0.635 176.389 175.800 -0.076 0.000 1.102 748 F CA 0.839 58.750 58.000 -0.148 0.000 1.271 748 F CB 0.424 39.256 39.000 -0.281 0.000 1.120 748 F HN 0.628 nan 8.300 nan 0.000 0.579 749 E N 6.245 125.955 120.200 -0.816 0.000 2.316 749 E HA 0.204 4.553 4.350 -0.001 0.000 0.254 749 E C 0.138 176.329 176.600 -0.682 0.000 0.902 749 E CA -0.365 55.717 56.400 -0.530 0.000 0.801 749 E CB 1.349 30.864 29.700 -0.309 0.000 1.270 749 E HN 0.800 nan 8.360 nan 0.000 0.414 750 K N 2.233 122.357 120.400 -0.460 0.000 8.623 750 K HA -0.283 4.036 4.320 -0.001 0.000 0.494 750 K C 0.123 176.522 176.600 -0.336 0.000 0.366 750 K CA 2.736 58.859 56.287 -0.274 0.000 1.954 750 K CB -0.837 31.541 32.500 -0.203 0.000 0.699 750 K HN 0.678 nan 8.250 nan 0.000 0.968 751 D N -1.543 118.451 120.400 -0.677 0.000 2.601 751 D HA 0.155 4.794 4.640 -0.001 0.000 0.350 751 D C -0.414 175.647 176.300 -0.398 0.000 1.386 751 D CA 0.011 53.812 54.000 -0.332 0.000 0.929 751 D CB 0.084 40.842 40.800 -0.070 0.000 1.456 751 D HN 0.512 nan 8.370 nan 0.000 0.430 752 K N -1.234 118.648 120.400 -0.864 0.000 2.499 752 K HA 0.559 4.878 4.320 -0.001 0.000 0.277 752 K C -1.635 174.667 176.600 -0.495 0.000 1.025 752 K CA -1.019 55.036 56.287 -0.386 0.000 0.900 752 K CB 1.174 33.581 32.500 -0.155 0.000 1.494 752 K HN -0.173 nan 8.250 nan 0.000 0.442 753 Y N 0.898 121.244 120.300 0.076 0.000 2.342 753 Y HA 0.429 4.978 4.550 -0.001 0.000 0.338 753 Y C -0.215 175.589 175.900 -0.161 0.000 0.965 753 Y CA -0.687 57.465 58.100 0.088 0.000 1.159 753 Y CB 1.143 39.798 38.460 0.325 0.000 1.157 753 Y HN 0.322 nan 8.280 nan 0.000 0.486 754 I N 4.672 125.251 120.570 0.014 0.000 2.359 754 I HA 0.217 4.386 4.170 -0.001 0.000 0.294 754 I C -0.290 175.794 176.117 -0.055 0.000 0.987 754 I CA -0.860 60.393 61.300 -0.079 0.000 1.225 754 I CB 1.580 39.521 38.000 -0.097 0.000 1.366 754 I HN 0.440 nan 8.210 nan 0.000 0.466 755 L N 6.703 127.854 121.223 -0.121 0.000 2.485 755 L HA 0.056 4.395 4.340 -0.001 0.000 0.279 755 L C 0.872 177.741 176.870 -0.001 0.000 1.124 755 L CA 0.090 54.880 54.840 -0.083 0.000 0.888 755 L CB 0.287 42.282 42.059 -0.108 0.000 1.217 755 L HN 0.730 nan 8.230 nan 0.000 0.464 756 Q N 3.946 123.759 119.800 0.022 0.000 2.396 756 Q HA 0.313 4.652 4.340 -0.001 0.000 0.220 756 Q C 0.527 176.565 176.000 0.064 0.000 0.900 756 Q CA 0.542 56.381 55.803 0.059 0.000 0.925 756 Q CB 1.307 30.082 28.738 0.061 0.000 1.065 756 Q HN 0.788 nan 8.270 nan 0.000 0.535 757 G N -0.376 108.447 108.800 0.037 0.000 2.690 757 G HA2 0.519 4.478 3.960 -0.001 0.000 0.293 757 G HA3 0.519 4.478 3.960 -0.001 0.000 0.293 757 G C -1.517 173.472 174.900 0.149 0.000 1.399 757 G CA -0.380 44.781 45.100 0.101 0.000 0.890 757 G HN -0.084 nan 8.290 nan 0.000 0.485 758 V N 0.935 120.972 119.914 0.207 0.000 2.398 758 V HA 0.382 4.501 4.120 -0.001 0.000 0.286 758 V C 0.498 176.744 176.094 0.254 0.000 1.026 758 V CA -0.580 61.833 62.300 0.190 0.000 0.868 758 V CB 1.608 33.501 31.823 0.117 0.000 0.982 758 V HN 0.809 nan 8.190 nan 0.000 0.443 759 T N 4.045 118.759 114.554 0.267 0.000 2.793 759 T HA 0.031 4.380 4.350 -0.001 0.000 0.289 759 T C 0.596 175.275 174.700 -0.034 0.000 0.956 759 T CA 0.532 62.691 62.100 0.098 0.000 1.177 759 T CB 0.405 69.338 68.868 0.108 0.000 0.897 759 T HN 0.810 nan 8.240 nan 0.000 0.533 760 S N 3.928 119.520 115.700 -0.181 0.000 2.573 760 S HA 0.085 4.554 4.470 -0.001 0.000 0.277 760 S C -0.010 174.579 174.600 -0.019 0.000 1.346 760 S CA -0.841 57.316 58.200 -0.072 0.000 1.034 760 S CB 0.271 63.397 63.200 -0.124 0.000 0.879 760 S HN 0.737 nan 8.310 nan 0.000 0.528 761 W N 5.290 126.512 121.300 -0.130 0.000 2.419 761 W HA 0.433 5.093 4.660 -0.001 0.000 0.312 761 W C 0.828 177.229 176.519 -0.197 0.000 1.323 761 W CA 0.513 57.752 57.345 -0.177 0.000 1.293 761 W CB -0.270 29.020 29.460 -0.284 0.000 1.324 761 W HN 1.177 nan 8.180 nan 0.000 0.512 762 G N 4.648 113.190 108.800 -0.431 0.000 5.353 762 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.283 762 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.283 762 G C 0.965 175.764 174.900 -0.168 0.000 1.457 762 G CA 0.500 45.436 45.100 -0.274 0.000 0.951 762 G HN 0.560 nan 8.290 nan 0.000 0.731 763 L N 2.720 123.880 121.223 -0.106 0.000 2.549 763 L HA 0.174 4.513 4.340 -0.001 0.000 0.229 763 L C 2.912 179.661 176.870 -0.201 0.000 1.158 763 L CA 1.051 55.821 54.840 -0.116 0.000 0.842 763 L CB -0.506 41.507 42.059 -0.077 0.000 0.952 763 L HN 0.553 nan 8.230 nan 0.000 0.452 764 G N -1.046 107.601 108.800 -0.256 0.000 2.484 764 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 764 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 764 G C 0.803 175.545 174.900 -0.264 0.000 1.130 764 G CA 0.222 45.085 45.100 -0.395 0.000 0.784 764 G HN 0.448 nan 8.290 nan 0.000 0.543 765 c N 2.285 120.778 118.600 -0.178 0.000 2.116 765 c HA 0.801 5.370 4.570 -0.001 0.000 0.367 765 c C 0.905 174.947 174.090 -0.080 0.000 1.039 765 c CA -1.061 55.200 56.329 -0.113 0.000 1.465 765 c CB -1.614 40.825 42.510 -0.119 0.000 1.783 765 c HN 0.489 nan 8.230 nan 0.000 0.470 766 A N 6.238 129.025 122.820 -0.055 0.000 2.316 766 A HA 0.692 5.012 4.320 -0.001 0.000 0.284 766 A C 0.309 177.885 177.584 -0.013 0.000 1.115 766 A CA -0.444 51.574 52.037 -0.032 0.000 0.812 766 A CB 0.551 19.539 19.000 -0.020 0.000 1.064 766 A HN 0.924 nan 8.150 nan 0.000 0.489 767 R N 1.176 121.671 120.500 -0.008 0.000 2.652 767 R HA 0.321 4.660 4.340 -0.001 0.000 0.271 767 R C -2.471 173.836 176.300 0.013 0.000 1.129 767 R CA -1.544 54.556 56.100 0.001 0.000 1.200 767 R CB -0.363 29.938 30.300 0.002 0.000 1.146 767 R HN 0.419 nan 8.270 nan 0.000 0.581 768 P HA -0.087 nan 4.420 nan 0.000 0.264 768 P C -0.663 176.658 177.300 0.036 0.000 1.183 768 P CA 0.487 63.601 63.100 0.023 0.000 0.763 768 P CB 0.295 32.005 31.700 0.017 0.000 0.807 769 N N -0.590 118.134 118.700 0.040 0.000 2.753 769 N HA -0.181 4.558 4.740 -0.001 0.000 0.251 769 N C -0.271 175.263 175.510 0.040 0.000 1.097 769 N CA 1.317 54.395 53.050 0.046 0.000 0.786 769 N CB -0.819 37.718 38.487 0.083 0.000 1.137 769 N HN 0.466 nan 8.380 nan 0.000 0.566 770 K N 0.608 121.020 120.400 0.021 0.000 2.345 770 K HA 0.475 4.794 4.320 -0.001 0.000 0.255 770 K C -2.299 174.278 176.600 -0.038 0.000 0.934 770 K CA -1.526 54.775 56.287 0.023 0.000 0.801 770 K CB 2.532 35.059 32.500 0.044 0.000 1.137 770 K HN -0.057 nan 8.250 nan 0.000 0.424 771 P HA 0.217 nan 4.420 nan 0.000 0.281 771 P C -0.074 177.218 177.300 -0.014 0.000 1.249 771 P CA -0.425 62.634 63.100 -0.069 0.000 0.810 771 P CB 1.122 32.744 31.700 -0.130 0.000 1.008 772 G N 0.393 109.216 108.800 0.038 0.000 2.451 772 G HA2 0.483 4.442 3.960 -0.001 0.000 0.303 772 G HA3 0.483 4.442 3.960 -0.001 0.000 0.303 772 G C -0.925 173.947 174.900 -0.047 0.000 1.166 772 G CA -0.523 44.561 45.100 -0.027 0.000 0.884 772 G HN 0.346 nan 8.290 nan 0.000 0.514 773 V N 1.418 121.159 119.914 -0.288 0.000 2.409 773 V HA 0.418 4.537 4.120 -0.001 0.000 0.291 773 V C -1.092 174.734 176.094 -0.446 0.000 1.020 773 V CA -0.600 61.582 62.300 -0.196 0.000 0.848 773 V CB 0.629 32.396 31.823 -0.093 0.000 0.990 773 V HN 0.600 nan 8.190 nan 0.000 0.430 774 Y N 2.530 122.836 120.300 0.010 0.000 2.509 774 Y HA 0.602 5.151 4.550 -0.001 0.000 0.341 774 Y C 0.225 176.150 175.900 0.042 0.000 1.038 774 Y CA -1.254 56.859 58.100 0.022 0.000 1.089 774 Y CB 1.535 40.004 38.460 0.014 0.000 1.241 774 Y HN 0.328 nan 8.280 nan 0.000 0.468 775 V N 2.758 122.778 119.914 0.177 0.000 2.572 775 V HA 0.129 4.248 4.120 -0.001 0.000 0.291 775 V C 0.455 176.673 176.094 0.208 0.000 1.039 775 V CA -0.566 61.822 62.300 0.146 0.000 1.055 775 V CB 0.767 32.615 31.823 0.042 0.000 0.969 775 V HN 0.669 nan 8.190 nan 0.000 0.482 776 R N 4.296 124.946 120.500 0.251 0.000 2.612 776 R HA 0.201 4.540 4.340 -0.001 0.000 0.273 776 R C 0.853 177.334 176.300 0.302 0.000 1.376 776 R CA -0.259 55.974 56.100 0.221 0.000 1.171 776 R CB 0.087 30.479 30.300 0.152 0.000 1.151 776 R HN 0.676 nan 8.270 nan 0.000 0.560 777 V N 2.266 122.337 119.914 0.261 0.000 2.357 777 V HA -0.399 3.720 4.120 -0.001 0.000 0.257 777 V C 2.359 178.615 176.094 0.269 0.000 1.082 777 V CA 2.366 64.838 62.300 0.287 0.000 1.078 777 V CB -0.829 31.097 31.823 0.171 0.000 0.663 777 V HN 0.894 nan 8.190 nan 0.000 0.455 778 S N 0.334 116.141 115.700 0.178 0.000 2.400 778 S HA -0.238 4.231 4.470 -0.001 0.000 0.232 778 S C 1.863 176.489 174.600 0.045 0.000 1.025 778 S CA 1.114 59.389 58.200 0.125 0.000 0.993 778 S CB -0.513 62.774 63.200 0.144 0.000 0.808 778 S HN 0.511 nan 8.310 nan 0.000 0.478 779 R N 0.230 120.709 120.500 -0.036 0.000 2.339 779 R HA 0.200 4.539 4.340 -0.001 0.000 0.199 779 R C -0.062 175.812 176.300 -0.710 0.000 1.018 779 R CA 0.389 56.257 56.100 -0.386 0.000 1.036 779 R CB -0.795 29.173 30.300 -0.553 0.000 0.899 779 R HN 0.659 nan 8.270 nan 0.000 0.473 780 F N -2.643 117.363 119.950 0.093 0.000 2.899 780 F HA 0.109 4.635 4.527 -0.001 0.000 0.337 780 F C 1.677 177.593 175.800 0.194 0.000 1.129 780 F CA -0.280 57.816 58.000 0.159 0.000 1.128 780 F CB 0.004 39.108 39.000 0.174 0.000 1.154 780 F HN -0.333 nan 8.300 nan 0.000 0.531 781 V N -0.092 119.954 119.914 0.220 0.000 2.287 781 V HA -0.312 3.808 4.120 -0.001 0.000 0.248 781 V C 2.319 178.455 176.094 0.070 0.000 1.053 781 V CA 2.772 65.143 62.300 0.119 0.000 1.027 781 V CB -1.007 30.848 31.823 0.054 0.000 0.646 781 V HN 0.392 nan 8.190 nan 0.000 0.447 782 T N -1.140 113.457 114.554 0.072 0.000 2.597 782 T HA -0.320 4.029 4.350 -0.001 0.000 0.267 782 T C 1.401 176.133 174.700 0.053 0.000 1.053 782 T CA 2.421 64.546 62.100 0.040 0.000 1.165 782 T CB -0.476 68.420 68.868 0.047 0.000 0.863 782 T HN 0.750 nan 8.240 nan 0.000 0.427 783 W N 1.616 122.913 121.300 -0.004 0.000 2.338 783 W HA -0.094 4.566 4.660 -0.001 0.000 0.304 783 W C 1.794 178.269 176.519 -0.072 0.000 1.212 783 W CA 0.841 58.184 57.345 -0.005 0.000 1.264 783 W CB -0.615 28.896 29.460 0.087 0.000 1.142 783 W HN 0.258 nan 8.180 nan 0.000 0.512 784 I N 0.752 121.198 120.570 -0.207 0.000 2.113 784 I HA -0.323 3.846 4.170 -0.001 0.000 0.238 784 I C 2.547 178.318 176.117 -0.576 0.000 1.070 784 I CA 1.859 62.834 61.300 -0.542 0.000 1.332 784 I CB -0.865 37.029 38.000 -0.177 0.000 1.044 784 I HN -0.027 nan 8.210 nan 0.000 0.402 785 E N 1.072 121.071 120.200 -0.334 0.000 2.114 785 E HA -0.234 4.116 4.350 -0.001 0.000 0.199 785 E C 2.257 178.635 176.600 -0.369 0.000 1.008 785 E CA 1.730 57.946 56.400 -0.306 0.000 0.810 785 E CB -0.638 28.958 29.700 -0.174 0.000 0.739 785 E HN 0.652 nan 8.360 nan 0.000 0.456 786 G N 1.230 109.817 108.800 -0.355 0.000 2.402 786 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 786 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 786 G C 1.859 176.470 174.900 -0.482 0.000 1.162 786 G CA 0.805 45.707 45.100 -0.331 0.000 0.777 786 G HN 0.162 nan 8.290 nan 0.000 0.539 787 V N 1.190 120.638 119.914 -0.777 0.000 2.343 787 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 787 V C 2.927 178.409 176.094 -1.020 0.000 1.051 787 V CA 2.036 63.756 62.300 -0.966 0.000 1.036 787 V CB -0.365 30.619 31.823 -1.398 0.000 0.654 787 V HN 0.382 nan 8.190 nan 0.000 0.451 788 M N -0.778 118.116 119.600 -1.176 0.000 2.175 788 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 788 M C 2.395 178.441 176.300 -0.424 0.000 1.063 788 M CA 1.616 56.212 55.300 -1.173 0.000 1.119 788 M CB -0.508 31.398 32.600 -1.157 0.000 1.377 788 M HN 0.175 nan 8.290 nan 0.000 0.415 789 R N 0.553 120.835 120.500 -0.363 0.000 2.189 789 R HA -0.060 4.280 4.340 -0.001 0.000 0.218 789 R C 0.767 176.993 176.300 -0.123 0.000 1.074 789 R CA 0.942 56.929 56.100 -0.188 0.000 0.991 789 R CB 0.115 30.309 30.300 -0.177 0.000 0.883 789 R HN 0.401 nan 8.270 nan 0.000 0.457 790 N N -0.000 118.604 118.700 -0.159 0.000 2.187 790 N HA 0.098 4.838 4.740 -0.001 0.000 0.212 790 N C -0.723 174.785 175.510 -0.003 0.000 1.152 790 N CA 0.032 53.037 53.050 -0.074 0.000 0.872 790 N CB 0.646 39.083 38.487 -0.083 0.000 1.025 790 N HN 0.179 nan 8.380 nan 0.000 0.514 791 N N 0.000 118.725 118.700 0.042 0.000 1.763 791 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 791 N CA 0.000 53.172 53.050 0.204 0.000 0.885 791 N CB 0.000 38.654 38.487 0.277 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667