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 1rjx_1_B DATA FIRST_RESID 545 DATA SEQUENCE SFDcGKPQVE PKKcPGAVVG GcVAYPHSWP WQVSLRTRFG MHFcGGTLIS DATA SEQUENCE PEWVLTAAHc LEKSPRPSSY KVILGAHQEV NLEPHVQEIE VSRLFLEPTR DATA SEQUENCE KDIALLKLSS PAVITDKVIP AcLPSPNYVV ADRTEcFITG WGEXXXXFGA DATA SEQUENCE GLLMEAQLPV IENKVcNRYE FLNGRVQSTE LcAGHLAGGT DScQGDSGGP DATA SEQUENCE LVcFEKDKYI LQGVTSWGLG cARPNKPGVY VRVSRFVTWI EGVMRNN 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 545 S HA 0.000 nan 4.470 nan 0.000 0.327 545 S C 0.000 174.694 174.600 0.157 0.000 1.055 545 S CA 0.000 58.265 58.200 0.109 0.000 1.107 545 S CB 0.000 63.224 63.200 0.041 0.000 0.593 546 F N 2.777 122.761 119.950 0.058 0.000 2.373 546 F HA 0.465 4.992 4.527 0.000 0.000 0.253 546 F C -0.258 175.584 175.800 0.069 0.000 0.954 546 F CA 0.219 58.252 58.000 0.055 0.000 1.136 546 F CB -0.400 38.624 39.000 0.039 0.000 1.342 546 F HN 0.130 nan 8.300 nan 0.000 0.701 547 D N 1.813 122.472 120.400 0.432 0.000 2.389 547 D HA 0.132 4.772 4.640 0.000 0.000 0.247 547 D C 0.136 176.570 176.300 0.224 0.000 1.128 547 D CA 0.072 54.215 54.000 0.239 0.000 0.884 547 D CB 0.635 41.473 40.800 0.062 0.000 1.194 547 D HN 0.370 nan 8.370 nan 0.000 0.441 548 c N 0.125 118.834 118.600 0.181 0.000 2.657 548 c HA 0.516 5.086 4.570 0.000 0.000 0.420 548 c C 1.649 175.834 174.090 0.158 0.000 1.323 548 c CA -0.026 56.403 56.329 0.167 0.000 1.894 548 c CB -0.436 42.125 42.510 0.085 0.000 2.681 548 c HN 0.930 nan 8.230 nan 0.000 0.613 549 G N 2.448 111.380 108.800 0.221 0.000 2.148 549 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 549 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 549 G C -0.185 175.038 174.900 0.538 0.000 0.981 549 G CA 0.537 45.771 45.100 0.222 0.000 0.670 549 G HN 0.951 nan 8.290 nan 0.000 0.528 550 K N 1.462 122.162 120.400 0.499 0.000 2.527 550 K HA 0.395 4.715 4.320 0.000 0.000 0.240 550 K C -2.572 174.213 176.600 0.309 0.000 0.989 550 K CA -1.831 54.690 56.287 0.391 0.000 0.985 550 K CB 2.570 35.210 32.500 0.233 0.000 1.221 550 K HN 0.096 nan 8.250 nan 0.000 0.458 551 P HA 0.009 nan 4.420 nan 0.000 0.271 551 P C -0.039 177.265 177.300 0.008 0.000 1.218 551 P CA -0.175 62.927 63.100 0.003 0.000 0.780 551 P CB 0.984 32.541 31.700 -0.239 0.000 0.901 552 Q N 0.294 120.079 119.800 -0.025 0.000 2.354 552 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 552 Q C 0.249 176.215 176.000 -0.058 0.000 0.933 552 Q CA 0.649 56.441 55.803 -0.018 0.000 0.901 552 Q CB 0.066 28.798 28.738 -0.010 0.000 1.007 552 Q HN 0.259 nan 8.270 nan 0.000 0.495 553 V N 2.126 121.979 119.914 -0.102 0.000 2.347 553 V HA 0.164 4.284 4.120 0.000 0.000 0.280 553 V C 0.342 176.326 176.094 -0.183 0.000 1.021 553 V CA -0.767 61.454 62.300 -0.132 0.000 0.847 553 V CB 1.809 33.558 31.823 -0.124 0.000 0.990 553 V HN 0.072 nan 8.190 nan 0.000 0.444 554 E N 5.874 125.989 120.200 -0.142 0.000 2.376 554 E HA 0.168 4.518 4.350 0.000 0.000 0.266 554 E C -2.334 174.162 176.600 -0.173 0.000 1.009 554 E CA -1.450 54.863 56.400 -0.144 0.000 0.902 554 E CB 1.231 30.881 29.700 -0.082 0.000 0.972 554 E HN 0.415 nan 8.360 nan 0.000 0.439 555 P HA -0.052 nan 4.420 nan 0.000 0.266 555 P C 0.413 177.574 177.300 -0.233 0.000 1.195 555 P CA 0.247 63.002 63.100 -0.576 0.000 0.768 555 P CB 0.557 31.650 31.700 -1.012 0.000 0.838 556 K N 3.049 123.236 120.400 -0.356 0.000 2.097 556 K HA -0.164 4.156 4.320 0.000 0.000 0.206 556 K C -0.085 176.435 176.600 -0.133 0.000 1.049 556 K CA 1.216 57.252 56.287 -0.418 0.000 0.933 556 K CB -0.239 31.752 32.500 -0.849 0.000 0.717 556 K HN 0.302 nan 8.250 nan 0.000 0.442 557 K N 0.442 120.783 120.400 -0.099 0.000 3.585 557 K HA -0.177 4.143 4.320 0.000 0.000 0.275 557 K C -0.756 176.049 176.600 0.340 0.000 1.026 557 K CA 0.286 56.669 56.287 0.160 0.000 0.800 557 K CB -2.537 30.063 32.500 0.167 0.000 1.401 557 K HN 0.396 nan 8.250 nan 0.000 0.453 558 c N 1.635 120.443 118.600 0.346 0.000 2.298 558 c HA -0.007 4.563 4.570 0.000 0.000 0.395 558 c C -1.398 172.800 174.090 0.180 0.000 1.526 558 c CA -0.823 55.634 56.329 0.213 0.000 1.458 558 c CB -0.509 42.115 42.510 0.191 0.000 2.506 558 c HN 0.343 nan 8.230 nan 0.000 0.604 559 P HA 0.125 nan 4.420 nan 0.000 0.267 559 P C 0.754 178.069 177.300 0.024 0.000 1.200 559 P CA 0.745 63.880 63.100 0.058 0.000 0.772 559 P CB 0.506 32.232 31.700 0.043 0.000 0.855 560 G N 2.520 111.320 108.800 -0.000 0.000 2.462 560 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 560 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 560 G C 1.187 176.093 174.900 0.011 0.000 1.121 560 G CA 0.806 45.906 45.100 0.001 0.000 0.758 560 G HN 0.590 nan 8.290 nan 0.000 0.559 561 A N -0.177 122.642 122.820 -0.001 0.000 2.278 561 A HA 0.532 4.852 4.320 0.000 0.000 0.212 561 A C 0.618 178.197 177.584 -0.008 0.000 1.213 561 A CA -0.114 51.913 52.037 -0.017 0.000 0.840 561 A CB 0.112 19.099 19.000 -0.021 0.000 0.866 561 A HN 0.127 nan 8.150 nan 0.000 0.489 562 V N 1.030 120.947 119.914 0.005 0.000 2.498 562 V HA 0.152 4.272 4.120 0.000 0.000 0.279 562 V C 0.287 176.385 176.094 0.008 0.000 1.048 562 V CA -0.396 61.909 62.300 0.008 0.000 0.967 562 V CB 1.351 33.184 31.823 0.016 0.000 0.988 562 V HN 0.150 nan 8.190 nan 0.000 0.473 563 V N 4.873 124.790 119.914 0.005 0.000 2.583 563 V HA 0.529 4.649 4.120 0.000 0.000 0.287 563 V C 1.377 177.479 176.094 0.013 0.000 1.051 563 V CA 1.089 63.394 62.300 0.008 0.000 1.010 563 V CB 0.515 32.341 31.823 0.005 0.000 0.988 563 V HN 1.232 nan 8.190 nan 0.000 0.478 564 G N 3.293 112.104 108.800 0.018 0.000 2.184 564 G HA2 0.017 3.977 3.960 0.000 0.000 0.264 564 G HA3 0.017 3.977 3.960 0.000 0.000 0.264 564 G C 0.995 175.906 174.900 0.019 0.000 0.975 564 G CA 0.344 45.456 45.100 0.021 0.000 0.642 564 G HN 2.297 nan 8.290 nan 0.000 0.536 565 G N -1.848 106.963 108.800 0.019 0.000 2.642 565 G HA2 0.107 4.067 3.960 0.000 0.000 0.231 565 G HA3 0.107 4.067 3.960 0.000 0.000 0.231 565 G C 0.116 175.027 174.900 0.017 0.000 1.338 565 G CA 0.270 45.383 45.100 0.022 0.000 0.883 565 G HN 1.700 nan 8.290 nan 0.000 0.570 566 c N -1.436 117.175 118.600 0.018 0.000 2.889 566 c HA 0.687 5.257 4.570 0.000 0.000 0.307 566 c C 0.657 174.739 174.090 -0.014 0.000 1.251 566 c CA -0.559 55.769 56.329 -0.002 0.000 1.593 566 c CB 1.475 43.976 42.510 -0.015 0.000 2.104 566 c HN 0.872 nan 8.230 nan 0.000 0.476 567 V N 2.671 122.572 119.914 -0.022 0.000 2.572 567 V HA 0.411 4.531 4.120 0.000 0.000 0.291 567 V C 0.911 176.988 176.094 -0.029 0.000 1.039 567 V CA 0.115 62.412 62.300 -0.006 0.000 1.055 567 V CB 0.620 32.462 31.823 0.031 0.000 0.969 567 V HN 1.072 nan 8.190 nan 0.000 0.482 568 A N 5.155 127.993 122.820 0.030 0.000 2.425 568 A HA 0.451 4.771 4.320 0.000 0.000 0.242 568 A C -0.458 177.115 177.584 -0.020 0.000 1.077 568 A CA -0.212 51.834 52.037 0.014 0.000 0.781 568 A CB -0.067 19.039 19.000 0.176 0.000 1.020 568 A HN 0.648 nan 8.150 nan 0.000 0.494 569 Y N 1.201 121.421 120.300 -0.132 0.000 2.442 569 Y HA 0.256 4.806 4.550 0.000 0.000 0.330 569 Y C -1.850 173.824 175.900 -0.377 0.000 1.129 569 Y CA -1.886 56.071 58.100 -0.238 0.000 1.365 569 Y CB -0.311 38.005 38.460 -0.240 0.000 1.233 569 Y HN 0.437 nan 8.280 nan 0.000 0.529 570 P HA -0.067 nan 4.420 nan 0.000 0.261 570 P C -0.254 176.744 177.300 -0.503 0.000 1.173 570 P CA 1.022 63.622 63.100 -0.833 0.000 0.760 570 P CB 0.182 31.344 31.700 -0.896 0.000 0.783 571 H N 0.125 119.111 119.070 -0.139 0.000 3.211 571 H HA -0.154 4.402 4.556 0.000 0.000 0.240 571 H C 1.092 176.254 175.328 -0.276 0.000 1.148 571 H CA 1.289 57.248 56.048 -0.149 0.000 1.160 571 H CB -2.181 27.514 29.762 -0.113 0.000 1.232 571 H HN 0.553 nan 8.280 nan 0.000 0.321 572 S N -1.387 114.113 115.700 -0.334 0.000 2.562 572 S HA 0.015 4.485 4.470 0.000 0.000 0.221 572 S C 0.558 174.484 174.600 -1.122 0.000 0.975 572 S CA 0.129 57.937 58.200 -0.653 0.000 0.918 572 S CB -0.165 62.609 63.200 -0.709 0.000 0.772 572 S HN 0.450 nan 8.310 nan 0.000 0.531 573 W N 2.296 123.282 121.300 -0.524 0.000 2.148 573 W HA 0.427 5.087 4.660 0.000 0.000 0.288 573 W C -2.175 173.767 176.519 -0.962 0.000 0.920 573 W CA -2.131 54.647 57.345 -0.946 0.000 1.904 573 W CB 1.214 30.305 29.460 -0.615 0.000 2.083 573 W HN 0.065 nan 8.180 nan 0.000 0.398 574 P HA -0.176 nan 4.420 nan 0.000 0.225 574 P C 0.692 177.912 177.300 -0.134 0.000 1.148 574 P CA 1.434 64.334 63.100 -0.333 0.000 0.779 574 P CB 0.058 31.637 31.700 -0.202 0.000 0.780 575 W N -0.456 120.954 121.300 0.184 0.000 3.290 575 W HA 0.406 5.066 4.660 0.000 0.000 0.287 575 W C 0.576 177.194 176.519 0.165 0.000 1.288 575 W CA -0.711 56.732 57.345 0.163 0.000 1.725 575 W CB -1.449 28.105 29.460 0.156 0.000 1.103 575 W HN -0.133 nan 8.180 nan 0.000 0.670 576 Q N 2.257 122.131 119.800 0.124 0.000 2.297 576 Q HA 0.323 4.663 4.340 0.000 0.000 0.267 576 Q C -0.733 175.436 176.000 0.283 0.000 1.006 576 Q CA 0.058 55.982 55.803 0.202 0.000 0.896 576 Q CB 1.031 29.791 28.738 0.036 0.000 1.186 576 Q HN 0.120 nan 8.270 nan 0.000 0.392 577 V N 3.508 123.611 119.914 0.316 0.000 2.667 577 V HA 0.556 4.676 4.120 0.000 0.000 0.308 577 V C -0.462 175.858 176.094 0.378 0.000 1.048 577 V CA -0.742 61.735 62.300 0.296 0.000 0.928 577 V CB 1.974 33.924 31.823 0.212 0.000 1.004 577 V HN 0.830 nan 8.190 nan 0.000 0.444 578 S N 4.516 120.372 115.700 0.260 0.000 2.456 578 S HA 0.601 5.071 4.470 0.000 0.000 0.316 578 S C -0.896 173.724 174.600 0.033 0.000 1.089 578 S CA -0.556 57.740 58.200 0.160 0.000 1.101 578 S CB 0.552 63.650 63.200 -0.172 0.000 0.995 578 S HN 0.624 nan 8.310 nan 0.000 0.468 579 L N 5.962 127.101 121.223 -0.141 0.000 2.276 579 L HA 0.613 4.953 4.340 0.000 0.000 0.286 579 L C 0.096 176.696 176.870 -0.449 0.000 1.061 579 L CA -0.420 54.229 54.840 -0.317 0.000 0.807 579 L CB 0.909 42.632 42.059 -0.560 0.000 1.177 579 L HN 0.736 nan 8.230 nan 0.000 0.429 580 R N 1.227 121.722 120.500 -0.008 0.000 2.837 580 R HA 0.484 4.824 4.340 0.000 0.000 0.271 580 R C -0.470 176.133 176.300 0.505 0.000 0.993 580 R CA -0.776 55.482 56.100 0.264 0.000 0.931 580 R CB 2.070 32.457 30.300 0.145 0.000 1.206 580 R HN 0.620 nan 8.270 nan 0.000 0.474 581 T N -1.474 113.349 114.554 0.449 0.000 2.754 581 T HA 0.078 4.428 4.350 0.000 0.000 0.286 581 T C 1.412 176.176 174.700 0.107 0.000 0.997 581 T CA -0.731 61.486 62.100 0.195 0.000 0.982 581 T CB 0.785 69.714 68.868 0.102 0.000 1.027 581 T HN 0.746 nan 8.240 nan 0.000 0.529 582 R N 0.017 120.507 120.500 -0.017 0.000 2.105 582 R HA -0.116 4.225 4.340 0.000 0.000 0.239 582 R C 1.385 177.554 176.300 -0.218 0.000 1.135 582 R CA 1.612 57.611 56.100 -0.169 0.000 0.967 582 R CB -1.080 29.017 30.300 -0.338 0.000 0.861 582 R HN 0.607 nan 8.270 nan 0.000 0.442 583 F N 1.649 121.584 119.950 -0.026 0.000 2.805 583 F HA 0.229 4.756 4.527 0.000 0.000 0.301 583 F C 1.459 177.263 175.800 0.005 0.000 1.196 583 F CA 0.955 58.945 58.000 -0.016 0.000 1.439 583 F CB -0.203 38.779 39.000 -0.030 0.000 1.117 583 F HN 0.419 nan 8.300 nan 0.000 0.581 584 G N 1.119 109.999 108.800 0.133 0.000 2.198 584 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 584 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 584 G C 0.062 175.033 174.900 0.119 0.000 1.042 584 G CA 0.032 45.192 45.100 0.101 0.000 0.791 584 G HN 0.382 nan 8.290 nan 0.000 0.502 585 M N 0.656 120.358 119.600 0.170 0.000 2.149 585 M HA 0.515 4.995 4.480 0.000 0.000 0.342 585 M C 0.419 176.860 176.300 0.234 0.000 1.068 585 M CA -1.090 54.310 55.300 0.167 0.000 0.991 585 M CB 0.720 33.406 32.600 0.143 0.000 1.596 585 M HN 0.371 nan 8.290 nan 0.000 0.439 586 H N 5.035 124.133 119.070 0.046 0.000 2.929 586 H HA 0.187 4.743 4.556 0.000 0.000 0.317 586 H C -0.453 174.924 175.328 0.081 0.000 1.031 586 H CA 0.807 56.826 56.048 -0.048 0.000 1.466 586 H CB 0.326 29.956 29.762 -0.220 0.000 1.482 586 H HN 0.629 nan 8.280 nan 0.000 0.561 587 F N 1.111 120.750 119.950 -0.517 0.000 2.974 587 F HA 0.430 4.957 4.527 0.000 0.000 0.357 587 F C -0.804 174.791 175.800 -0.341 0.000 1.114 587 F CA -0.740 57.054 58.000 -0.343 0.000 1.099 587 F CB -0.270 38.644 39.000 -0.143 0.000 1.205 587 F HN 0.500 nan 8.300 nan 0.000 0.535 588 c N 0.172 118.106 118.600 -1.111 0.000 3.306 588 c HA 0.826 5.396 4.570 0.000 0.000 0.335 588 c C 0.497 174.400 174.090 -0.312 0.000 1.382 588 c CA -0.327 55.660 56.329 -0.570 0.000 1.254 588 c CB 1.270 43.450 42.510 -0.550 0.000 1.555 588 c HN 0.717 nan 8.230 nan 0.000 0.463 589 G N -0.441 108.350 108.800 -0.014 0.000 2.932 589 G HA2 0.884 4.844 3.960 0.000 0.000 0.283 589 G HA3 0.884 4.844 3.960 0.000 0.000 0.283 589 G C -0.501 174.462 174.900 0.106 0.000 1.336 589 G CA 0.053 45.253 45.100 0.167 0.000 1.056 589 G HN 1.570 nan 8.290 nan 0.000 0.522 590 G N -2.235 106.664 108.800 0.165 0.000 2.451 590 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 590 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 590 G C -1.432 173.589 174.900 0.201 0.000 1.427 590 G CA -0.347 44.842 45.100 0.147 0.000 0.792 590 G HN 0.765 nan 8.290 nan 0.000 0.498 591 T N 0.639 115.311 114.554 0.197 0.000 2.841 591 T HA 0.482 4.832 4.350 0.000 0.000 0.285 591 T C -0.615 174.223 174.700 0.231 0.000 0.991 591 T CA -0.409 61.838 62.100 0.245 0.000 0.966 591 T CB 1.727 70.698 68.868 0.171 0.000 0.962 591 T HN 0.673 nan 8.240 nan 0.000 0.438 592 L N 5.435 126.833 121.223 0.292 0.000 2.361 592 L HA 0.446 4.786 4.340 0.000 0.000 0.278 592 L C 0.747 177.752 176.870 0.226 0.000 1.113 592 L CA 0.179 55.172 54.840 0.255 0.000 0.849 592 L CB -0.096 42.126 42.059 0.273 0.000 1.155 592 L HN 0.790 nan 8.230 nan 0.000 0.452 593 I N 0.290 120.974 120.570 0.190 0.000 4.154 593 I HA 0.459 4.630 4.170 0.000 0.000 0.334 593 I C 0.345 176.551 176.117 0.148 0.000 1.371 593 I CA -0.074 61.305 61.300 0.133 0.000 1.110 593 I CB 0.309 38.360 38.000 0.086 0.000 1.085 593 I HN 0.521 nan 8.210 nan 0.000 0.398 594 S N 0.362 116.186 115.700 0.206 0.000 2.567 594 S HA 0.395 4.865 4.470 0.000 0.000 0.270 594 S C -2.347 172.363 174.600 0.183 0.000 1.152 594 S CA -0.460 57.868 58.200 0.215 0.000 0.835 594 S CB 1.920 65.326 63.200 0.344 0.000 1.115 594 S HN -0.209 nan 8.310 nan 0.000 0.459 595 P HA -0.017 nan 4.420 nan 0.000 0.219 595 P C 0.475 177.784 177.300 0.015 0.000 1.146 595 P CA 1.143 64.285 63.100 0.069 0.000 0.808 595 P CB 0.225 31.950 31.700 0.040 0.000 0.779 596 E N -3.350 116.836 120.200 -0.023 0.000 2.498 596 E HA 0.056 4.406 4.350 0.000 0.000 0.203 596 E C -0.463 175.828 176.600 -0.515 0.000 1.013 596 E CA -0.109 56.115 56.400 -0.294 0.000 0.927 596 E CB 0.267 29.696 29.700 -0.451 0.000 1.012 596 E HN 0.280 nan 8.360 nan 0.000 0.482 597 W N 0.404 121.718 121.300 0.022 0.000 2.739 597 W HA 0.437 5.097 4.660 0.000 0.000 0.331 597 W C -0.746 175.800 176.519 0.045 0.000 1.049 597 W CA -0.694 56.661 57.345 0.017 0.000 1.234 597 W CB 1.397 30.841 29.460 -0.027 0.000 1.404 597 W HN -0.361 nan 8.180 nan 0.000 0.477 598 V N 4.729 124.820 119.914 0.295 0.000 2.487 598 V HA 0.406 4.526 4.120 0.000 0.000 0.298 598 V C -0.844 175.377 176.094 0.211 0.000 1.028 598 V CA -1.020 61.409 62.300 0.215 0.000 0.860 598 V CB 1.577 33.492 31.823 0.153 0.000 0.991 598 V HN 0.378 nan 8.190 nan 0.000 0.427 599 L N 5.185 126.514 121.223 0.176 0.000 2.282 599 L HA 0.806 5.146 4.340 0.000 0.000 0.288 599 L C 0.066 177.013 176.870 0.129 0.000 1.033 599 L CA 1.081 56.013 54.840 0.153 0.000 0.807 599 L CB 1.617 43.755 42.059 0.132 0.000 1.209 599 L HN 0.834 nan 8.230 nan 0.000 0.423 600 T N 3.152 117.773 114.554 0.111 0.000 2.626 600 T HA 0.845 5.195 4.350 0.000 0.000 0.279 600 T C -1.186 173.557 174.700 0.073 0.000 0.983 600 T CA -0.085 62.065 62.100 0.084 0.000 1.059 600 T CB 1.215 70.110 68.868 0.045 0.000 1.396 600 T HN 0.815 nan 8.240 nan 0.000 0.519 601 A N 0.452 123.314 122.820 0.069 0.000 2.301 601 A HA 0.732 5.052 4.320 0.000 0.000 0.312 601 A C 1.411 179.034 177.584 0.066 0.000 1.182 601 A CA 0.160 52.244 52.037 0.079 0.000 0.826 601 A CB 0.461 19.541 19.000 0.134 0.000 1.134 601 A HN 1.157 nan 8.150 nan 0.000 0.501 602 A N 0.948 123.800 122.820 0.055 0.000 1.978 602 A HA -0.191 4.129 4.320 0.000 0.000 0.220 602 A C 1.815 179.436 177.584 0.062 0.000 1.170 602 A CA 2.343 54.406 52.037 0.043 0.000 0.636 602 A CB -0.965 18.050 19.000 0.025 0.000 0.810 602 A HN 1.245 nan 8.150 nan 0.000 0.448 603 H N -0.872 118.224 119.070 0.044 0.000 2.456 603 H HA -0.137 4.419 4.556 0.000 0.000 0.296 603 H C 1.699 177.057 175.328 0.051 0.000 1.079 603 H CA 1.859 57.941 56.048 0.057 0.000 1.322 603 H CB -0.741 29.093 29.762 0.119 0.000 1.388 603 H HN 0.396 nan 8.280 nan 0.000 0.538 604 c N 0.293 118.794 118.600 -0.164 0.000 2.419 604 c HA -0.019 4.551 4.570 0.000 0.000 0.283 604 c C 2.215 176.275 174.090 -0.050 0.000 1.373 604 c CA 0.731 56.998 56.329 -0.105 0.000 1.781 604 c CB -1.004 41.518 42.510 0.021 0.000 1.886 604 c HN 0.585 nan 8.230 nan 0.000 0.520 605 L N 0.302 121.458 121.223 -0.112 0.000 2.653 605 L HA 0.113 4.453 4.340 0.000 0.000 0.231 605 L C 1.986 178.859 176.870 0.004 0.000 1.153 605 L CA 0.300 55.085 54.840 -0.093 0.000 0.933 605 L CB -0.628 41.350 42.059 -0.135 0.000 1.175 605 L HN 0.405 nan 8.230 nan 0.000 0.473 606 E N 0.602 120.757 120.200 -0.075 0.000 2.204 606 E HA -0.189 4.161 4.350 0.000 0.000 0.194 606 E C 1.445 178.020 176.600 -0.041 0.000 0.989 606 E CA 0.785 57.152 56.400 -0.055 0.000 0.824 606 E CB 0.178 29.823 29.700 -0.090 0.000 0.756 606 E HN 0.150 nan 8.360 nan 0.000 0.477 607 K N 0.460 120.825 120.400 -0.059 0.000 2.487 607 K HA 0.112 4.432 4.320 0.000 0.000 0.192 607 K C -0.290 176.284 176.600 -0.043 0.000 1.027 607 K CA 0.001 56.237 56.287 -0.084 0.000 1.054 607 K CB 0.624 33.017 32.500 -0.178 0.000 0.824 607 K HN -0.069 nan 8.250 nan 0.000 0.510 608 S N -0.912 114.821 115.700 0.056 0.000 2.560 608 S HA 0.283 4.753 4.470 0.000 0.000 0.283 608 S C -2.719 171.976 174.600 0.158 0.000 1.141 608 S CA -0.962 57.267 58.200 0.048 0.000 0.902 608 S CB 1.265 64.402 63.200 -0.104 0.000 1.104 608 S HN -0.030 nan 8.310 nan 0.000 0.454 609 P HA 0.195 nan 4.420 nan 0.000 0.257 609 P C 0.122 177.476 177.300 0.090 0.000 1.241 609 P CA -0.144 63.009 63.100 0.088 0.000 0.816 609 P CB 0.066 31.789 31.700 0.037 0.000 1.150 610 R N 3.133 123.672 120.500 0.066 0.000 2.220 610 R HA 0.196 4.536 4.340 0.000 0.000 0.340 610 R C -1.509 174.837 176.300 0.078 0.000 1.076 610 R CA -2.515 53.603 56.100 0.030 0.000 0.920 610 R CB -0.378 29.904 30.300 -0.031 0.000 1.062 610 R HN -0.019 nan 8.270 nan 0.000 0.469 611 P HA -0.193 nan 4.420 nan 0.000 0.220 611 P C 0.348 177.726 177.300 0.130 0.000 1.144 611 P CA 1.295 64.502 63.100 0.179 0.000 0.800 611 P CB 0.199 31.954 31.700 0.092 0.000 0.772 612 S N -1.390 114.325 115.700 0.025 0.000 2.522 612 S HA 0.017 4.487 4.470 0.000 0.000 0.227 612 S C 1.761 176.306 174.600 -0.092 0.000 0.986 612 S CA 0.496 58.684 58.200 -0.020 0.000 0.929 612 S CB -1.057 62.119 63.200 -0.039 0.000 0.769 612 S HN 0.079 nan 8.310 nan 0.000 0.529 613 S N 0.379 115.953 115.700 -0.210 0.000 2.561 613 S HA 0.207 4.677 4.470 0.000 0.000 0.225 613 S C -0.489 173.792 174.600 -0.531 0.000 0.977 613 S CA 0.103 58.041 58.200 -0.436 0.000 0.926 613 S CB -0.303 62.495 63.200 -0.669 0.000 0.769 613 S HN 0.653 nan 8.310 nan 0.000 0.533 614 Y N 1.494 121.826 120.300 0.055 0.000 2.393 614 Y HA 0.551 5.101 4.550 0.000 0.000 0.341 614 Y C 0.181 176.122 175.900 0.069 0.000 0.988 614 Y CA -1.220 56.944 58.100 0.106 0.000 1.078 614 Y CB 1.153 39.689 38.460 0.126 0.000 1.203 614 Y HN -0.184 nan 8.280 nan 0.000 0.453 615 K N 2.034 122.571 120.400 0.229 0.000 2.324 615 K HA 0.679 4.999 4.320 0.000 0.000 0.253 615 K C -1.482 175.187 176.600 0.115 0.000 0.932 615 K CA -1.044 55.319 56.287 0.128 0.000 0.799 615 K CB 2.762 35.310 32.500 0.079 0.000 1.154 615 K HN 0.322 nan 8.250 nan 0.000 0.425 616 V N 4.248 124.212 119.914 0.084 0.000 2.328 616 V HA 0.241 4.361 4.120 0.000 0.000 0.278 616 V C -0.591 175.543 176.094 0.066 0.000 1.021 616 V CA -0.780 61.564 62.300 0.073 0.000 0.838 616 V CB 0.906 32.773 31.823 0.073 0.000 0.999 616 V HN 0.564 nan 8.190 nan 0.000 0.447 617 I N 7.043 127.651 120.570 0.063 0.000 2.304 617 I HA 0.426 4.596 4.170 0.000 0.000 0.291 617 I C -0.197 175.986 176.117 0.109 0.000 1.018 617 I CA 0.081 61.418 61.300 0.061 0.000 1.260 617 I CB 1.184 39.191 38.000 0.012 0.000 1.390 617 I HN 0.376 nan 8.210 nan 0.000 0.475 618 L N 5.005 126.296 121.223 0.114 0.000 2.334 618 L HA 0.778 5.118 4.340 0.000 0.000 0.273 618 L C 1.025 177.986 176.870 0.152 0.000 1.013 618 L CA -0.303 54.624 54.840 0.145 0.000 0.816 618 L CB 1.666 43.798 42.059 0.121 0.000 1.278 618 L HN 0.737 nan 8.230 nan 0.000 0.431 619 G N 0.913 109.825 108.800 0.187 0.000 2.157 619 G HA2 -0.128 3.832 3.960 0.000 0.000 0.248 619 G HA3 -0.128 3.832 3.960 0.000 0.000 0.248 619 G C 0.240 175.329 174.900 0.315 0.000 0.979 619 G CA 0.029 45.258 45.100 0.215 0.000 0.650 619 G HN 0.956 nan 8.290 nan 0.000 0.529 620 A N -0.836 122.168 122.820 0.307 0.000 2.271 620 A HA 0.805 5.125 4.320 0.000 0.000 0.288 620 A C 0.781 178.610 177.584 0.409 0.000 1.094 620 A CA 0.747 52.979 52.037 0.325 0.000 0.828 620 A CB 0.714 19.855 19.000 0.235 0.000 1.091 620 A HN 0.715 nan 8.150 nan 0.000 0.493 621 H N -0.566 118.646 119.070 0.237 0.000 2.312 621 H HA 0.208 4.764 4.556 0.000 0.000 0.215 621 H C 0.140 175.669 175.328 0.335 0.000 0.870 621 H CA 0.117 56.273 56.048 0.181 0.000 0.982 621 H CB 0.434 30.147 29.762 -0.081 0.000 1.330 621 H HN 0.797 nan 8.280 nan 0.000 0.399 622 Q N 1.405 121.274 119.800 0.116 0.000 2.306 622 Q HA 0.050 4.390 4.340 0.000 0.000 0.241 622 Q C 0.739 176.698 176.000 -0.069 0.000 0.948 622 Q CA 0.054 55.877 55.803 0.034 0.000 0.886 622 Q CB 2.199 30.956 28.738 0.031 0.000 1.227 622 Q HN 0.437 nan 8.270 nan 0.000 0.457 623 E N 0.867 120.959 120.200 -0.181 0.000 2.086 623 E HA -0.102 4.248 4.350 0.000 0.000 0.190 623 E C 0.977 177.401 176.600 -0.295 0.000 0.975 623 E CA 0.627 56.715 56.400 -0.521 0.000 0.813 623 E CB 0.482 29.916 29.700 -0.443 0.000 0.768 623 E HN 0.494 nan 8.360 nan 0.000 0.457 624 V N 1.256 121.090 119.914 -0.134 0.000 2.693 624 V HA -0.040 4.080 4.120 0.000 0.000 0.223 624 V C 0.580 176.647 176.094 -0.045 0.000 1.131 624 V CA 0.356 62.614 62.300 -0.071 0.000 1.177 624 V CB -0.377 31.432 31.823 -0.023 0.000 0.852 624 V HN 0.189 nan 8.190 nan 0.000 0.507 625 N N 2.776 121.465 118.700 -0.019 0.000 2.410 625 N HA 0.132 4.872 4.740 0.000 0.000 0.281 625 N C -0.401 175.107 175.510 -0.002 0.000 1.241 625 N CA 0.298 53.345 53.050 -0.005 0.000 0.998 625 N CB -0.326 38.165 38.487 0.006 0.000 1.376 625 N HN 0.343 nan 8.380 nan 0.000 0.490 626 L N 1.546 122.764 121.223 -0.008 0.000 2.499 626 L HA -0.021 4.319 4.340 0.000 0.000 0.273 626 L C 1.076 177.958 176.870 0.021 0.000 1.195 626 L CA -0.058 54.783 54.840 0.003 0.000 0.882 626 L CB 0.213 42.271 42.059 -0.002 0.000 1.133 626 L HN 0.258 nan 8.230 nan 0.000 0.483 627 E N 4.378 124.606 120.200 0.047 0.000 2.492 627 E HA -0.097 4.253 4.350 0.000 0.000 0.266 627 E C -1.474 175.127 176.600 0.003 0.000 1.047 627 E CA -0.551 55.874 56.400 0.042 0.000 0.968 627 E CB 0.160 29.927 29.700 0.110 0.000 0.960 627 E HN 0.353 nan 8.360 nan 0.000 0.452 628 P HA -0.150 nan 4.420 nan 0.000 0.215 628 P C -0.048 177.240 177.300 -0.020 0.000 1.157 628 P CA 1.496 64.510 63.100 -0.144 0.000 0.868 628 P CB 0.131 31.601 31.700 -0.384 0.000 0.788 629 H N -2.118 116.969 119.070 0.029 0.000 2.507 629 H HA 0.227 4.783 4.556 0.000 0.000 0.294 629 H C -0.123 175.220 175.328 0.024 0.000 1.064 629 H CA -0.892 55.165 56.048 0.015 0.000 1.138 629 H CB 0.011 29.769 29.762 -0.005 0.000 1.515 629 H HN -0.108 nan 8.280 nan 0.000 0.547 630 V N 2.346 122.344 119.914 0.139 0.000 2.540 630 V HA -0.087 4.033 4.120 0.000 0.000 0.297 630 V C 0.521 176.666 176.094 0.085 0.000 1.024 630 V CA 0.266 62.633 62.300 0.111 0.000 1.105 630 V CB 0.752 32.630 31.823 0.092 0.000 0.938 630 V HN 0.504 nan 8.190 nan 0.000 0.482 631 Q N 3.857 123.703 119.800 0.076 0.000 2.288 631 Q HA 0.366 4.706 4.340 0.000 0.000 0.258 631 Q C -0.154 175.877 176.000 0.051 0.000 0.957 631 Q CA -0.017 55.818 55.803 0.055 0.000 0.919 631 Q CB 1.276 30.043 28.738 0.049 0.000 1.185 631 Q HN 0.750 nan 8.270 nan 0.000 0.408 632 E N 3.954 124.176 120.200 0.037 0.000 2.220 632 E HA 0.426 4.776 4.350 0.000 0.000 0.256 632 E C -1.430 175.184 176.600 0.023 0.000 0.881 632 E CA -0.308 56.111 56.400 0.032 0.000 0.766 632 E CB 0.794 30.509 29.700 0.025 0.000 1.187 632 E HN 0.518 nan 8.360 nan 0.000 0.419 633 I N 3.188 123.774 120.570 0.028 0.000 2.582 633 I HA 0.268 4.438 4.170 0.000 0.000 0.292 633 I C -0.155 175.977 176.117 0.025 0.000 1.066 633 I CA -1.096 60.215 61.300 0.017 0.000 1.053 633 I CB 1.997 40.004 38.000 0.011 0.000 1.241 633 I HN 0.382 nan 8.210 nan 0.000 0.421 634 E N 4.318 124.526 120.200 0.013 0.000 2.354 634 E HA 0.232 4.582 4.350 0.000 0.000 0.269 634 E C -0.602 176.014 176.600 0.026 0.000 1.036 634 E CA -0.319 56.094 56.400 0.023 0.000 0.876 634 E CB 1.797 31.498 29.700 0.002 0.000 1.009 634 E HN 0.209 nan 8.360 nan 0.000 0.416 635 V N 2.810 122.763 119.914 0.065 0.000 2.583 635 V HA -0.012 4.108 4.120 0.000 0.000 0.287 635 V C 1.550 177.671 176.094 0.044 0.000 1.051 635 V CA 0.351 62.689 62.300 0.064 0.000 1.010 635 V CB 1.274 33.180 31.823 0.138 0.000 0.988 635 V HN 0.807 nan 8.190 nan 0.000 0.478 636 S N 4.513 120.217 115.700 0.007 0.000 2.456 636 S HA 0.268 4.738 4.470 0.000 0.000 0.224 636 S C 0.715 175.329 174.600 0.023 0.000 1.035 636 S CA -0.142 58.059 58.200 0.003 0.000 0.940 636 S CB 0.295 63.478 63.200 -0.029 0.000 0.799 636 S HN 0.703 nan 8.310 nan 0.000 0.508 637 R N -0.114 120.415 120.500 0.049 0.000 2.707 637 R HA 0.627 4.967 4.340 0.000 0.000 0.272 637 R C -1.799 174.569 176.300 0.114 0.000 1.011 637 R CA -0.630 55.501 56.100 0.051 0.000 0.893 637 R CB 1.709 32.068 30.300 0.099 0.000 1.233 637 R HN 0.167 nan 8.270 nan 0.000 0.464 638 L N 2.108 123.315 121.223 -0.026 0.000 2.346 638 L HA 0.593 4.933 4.340 0.000 0.000 0.276 638 L C -1.127 175.693 176.870 -0.084 0.000 1.006 638 L CA -0.680 54.198 54.840 0.063 0.000 0.817 638 L CB 1.212 43.289 42.059 0.031 0.000 1.272 638 L HN 0.445 nan 8.230 nan 0.000 0.421 639 F N 3.462 123.530 119.950 0.196 0.000 2.500 639 F HA 0.382 4.909 4.527 0.000 0.000 0.349 639 F C -0.170 175.842 175.800 0.352 0.000 1.127 639 F CA -0.599 57.554 58.000 0.255 0.000 0.998 639 F CB 1.697 40.818 39.000 0.202 0.000 1.237 639 F HN 0.214 nan 8.300 nan 0.000 0.439 640 L N 3.906 125.354 121.223 0.375 0.000 2.331 640 L HA 0.378 4.718 4.340 0.000 0.000 0.278 640 L C 0.485 177.441 176.870 0.143 0.000 1.106 640 L CA 0.019 54.994 54.840 0.225 0.000 0.824 640 L CB 0.530 42.648 42.059 0.099 0.000 1.142 640 L HN 0.489 nan 8.230 nan 0.000 0.443 641 E N 7.103 127.196 120.200 -0.179 0.000 2.414 641 E HA 0.038 4.388 4.350 0.000 0.000 0.263 641 E C -2.109 174.230 176.600 -0.435 0.000 1.000 641 E CA -1.225 54.669 56.400 -0.844 0.000 0.914 641 E CB 1.188 30.349 29.700 -0.898 0.000 0.948 641 E HN 0.537 nan 8.360 nan 0.000 0.444 642 P HA -0.041 nan 4.420 nan 0.000 0.228 642 P C 1.200 178.428 177.300 -0.120 0.000 1.166 642 P CA 0.913 63.911 63.100 -0.171 0.000 0.812 642 P CB 0.164 31.818 31.700 -0.076 0.000 0.857 643 T N -0.817 113.663 114.554 -0.125 0.000 2.623 643 T HA -0.034 4.316 4.350 0.000 0.000 0.254 643 T C 2.021 176.705 174.700 -0.026 0.000 1.075 643 T CA 0.733 62.811 62.100 -0.037 0.000 1.177 643 T CB -0.664 68.217 68.868 0.020 0.000 0.869 643 T HN -0.121 nan 8.240 nan 0.000 0.403 644 R N 1.591 122.083 120.500 -0.013 0.000 2.127 644 R HA 0.221 4.561 4.340 0.000 0.000 0.217 644 R C 0.976 177.228 176.300 -0.082 0.000 1.074 644 R CA 0.533 56.621 56.100 -0.021 0.000 0.991 644 R CB -0.695 29.626 30.300 0.036 0.000 0.895 644 R HN 0.668 nan 8.270 nan 0.000 0.450 645 K N 0.737 121.039 120.400 -0.163 0.000 3.167 645 K HA -0.142 4.178 4.320 0.000 0.000 0.272 645 K C -0.422 176.114 176.600 -0.107 0.000 1.137 645 K CA 0.898 57.105 56.287 -0.135 0.000 0.800 645 K CB -0.889 31.575 32.500 -0.061 0.000 1.253 645 K HN 0.178 nan 8.250 nan 0.000 0.497 646 D N 0.075 120.371 120.400 -0.173 0.000 2.388 646 D HA 0.139 4.779 4.640 0.000 0.000 0.208 646 D C 1.081 177.325 176.300 -0.094 0.000 1.035 646 D CA 0.691 54.630 54.000 -0.102 0.000 0.875 646 D CB 0.304 41.045 40.800 -0.099 0.000 0.984 646 D HN 0.538 nan 8.370 nan 0.000 0.508 647 I N -2.093 118.366 120.570 -0.186 0.000 2.957 647 I HA 0.801 4.971 4.170 0.000 0.000 0.310 647 I C -0.940 175.170 176.117 -0.012 0.000 1.063 647 I CA -1.346 59.896 61.300 -0.097 0.000 1.033 647 I CB 2.465 40.379 38.000 -0.143 0.000 1.230 647 I HN -0.254 nan 8.210 nan 0.000 0.447 648 A N 3.924 126.803 122.820 0.098 0.000 2.539 648 A HA 0.806 5.126 4.320 0.000 0.000 0.296 648 A C -1.359 176.378 177.584 0.255 0.000 1.073 648 A CA -0.642 51.519 52.037 0.208 0.000 0.700 648 A CB 1.783 20.863 19.000 0.133 0.000 1.296 648 A HN 0.737 nan 8.150 nan 0.000 0.405 649 L N 1.666 123.100 121.223 0.352 0.000 2.295 649 L HA 0.518 4.858 4.340 0.000 0.000 0.285 649 L C -0.900 176.219 176.870 0.415 0.000 1.035 649 L CA -0.426 54.613 54.840 0.331 0.000 0.806 649 L CB 1.391 43.563 42.059 0.189 0.000 1.214 649 L HN 0.594 nan 8.230 nan 0.000 0.426 650 L N 4.017 125.438 121.223 0.330 0.000 2.296 650 L HA 0.487 4.827 4.340 0.000 0.000 0.286 650 L C -0.118 176.859 176.870 0.177 0.000 1.023 650 L CA -0.558 54.424 54.840 0.237 0.000 0.812 650 L CB 1.446 43.576 42.059 0.119 0.000 1.223 650 L HN 0.517 nan 8.230 nan 0.000 0.421 651 K N 3.978 124.401 120.400 0.038 0.000 2.201 651 K HA 0.537 4.857 4.320 0.000 0.000 0.278 651 K C -0.835 175.619 176.600 -0.244 0.000 1.027 651 K CA -0.586 55.438 56.287 -0.438 0.000 0.909 651 K CB 0.983 33.129 32.500 -0.590 0.000 1.062 651 K HN 0.540 nan 8.250 nan 0.000 0.465 652 L N 4.067 125.110 121.223 -0.299 0.000 2.305 652 L HA 0.100 4.440 4.340 0.000 0.000 0.281 652 L C 1.764 178.547 176.870 -0.144 0.000 1.085 652 L CA -0.478 54.272 54.840 -0.151 0.000 0.813 652 L CB 1.490 43.478 42.059 -0.118 0.000 1.157 652 L HN 0.917 nan 8.230 nan 0.000 0.436 653 S N 1.346 117.000 115.700 -0.078 0.000 2.359 653 S HA -0.118 4.352 4.470 0.000 0.000 0.223 653 S C 0.831 175.390 174.600 -0.069 0.000 1.039 653 S CA 0.777 58.939 58.200 -0.064 0.000 1.042 653 S CB -0.156 63.023 63.200 -0.035 0.000 0.915 653 S HN 0.616 nan 8.310 nan 0.000 0.439 654 S N 3.047 118.713 115.700 -0.058 0.000 2.501 654 S HA 0.654 5.124 4.470 0.000 0.000 0.301 654 S C -2.779 171.785 174.600 -0.060 0.000 1.096 654 S CA -1.339 56.830 58.200 -0.053 0.000 1.063 654 S CB 1.623 64.803 63.200 -0.034 0.000 1.042 654 S HN 0.235 nan 8.310 nan 0.000 0.494 655 P HA 0.228 nan 4.420 nan 0.000 0.270 655 P C -0.998 176.287 177.300 -0.027 0.000 1.223 655 P CA -0.265 62.804 63.100 -0.053 0.000 0.785 655 P CB 0.324 31.999 31.700 -0.041 0.000 0.923 656 A N 2.150 124.965 122.820 -0.009 0.000 2.354 656 A HA 0.341 4.661 4.320 0.000 0.000 0.269 656 A C -0.214 177.373 177.584 0.006 0.000 1.109 656 A CA -0.444 51.599 52.037 0.011 0.000 0.800 656 A CB 0.021 19.045 19.000 0.040 0.000 1.045 656 A HN 0.374 nan 8.150 nan 0.000 0.489 657 V N 4.250 124.165 119.914 0.002 0.000 2.470 657 V HA 0.078 4.198 4.120 0.000 0.000 0.276 657 V C 0.135 176.229 176.094 -0.001 0.000 1.040 657 V CA -0.359 61.935 62.300 -0.010 0.000 1.008 657 V CB 0.384 32.194 31.823 -0.022 0.000 0.990 657 V HN 0.588 nan 8.190 nan 0.000 0.477 658 I N 6.126 126.691 120.570 -0.007 0.000 2.452 658 I HA 0.345 4.515 4.170 0.000 0.000 0.287 658 I C 0.761 176.869 176.117 -0.014 0.000 1.079 658 I CA 0.620 61.922 61.300 0.003 0.000 1.387 658 I CB 0.504 38.500 38.000 -0.007 0.000 1.404 658 I HN 0.896 nan 8.210 nan 0.000 0.522 659 T N 1.346 115.898 114.554 -0.003 0.000 2.669 659 T HA 0.372 4.722 4.350 0.000 0.000 0.283 659 T C 0.396 175.090 174.700 -0.011 0.000 1.019 659 T CA -0.593 61.495 62.100 -0.020 0.000 1.039 659 T CB 1.537 70.382 68.868 -0.039 0.000 1.374 659 T HN 0.455 nan 8.240 nan 0.000 0.523 660 D N -0.865 119.516 120.400 -0.031 0.000 2.349 660 D HA 0.135 4.775 4.640 0.000 0.000 0.224 660 D C 1.050 177.311 176.300 -0.065 0.000 1.029 660 D CA 0.190 54.173 54.000 -0.028 0.000 0.879 660 D CB -0.034 40.748 40.800 -0.030 0.000 0.906 660 D HN 0.606 nan 8.370 nan 0.000 0.528 661 K N -0.451 119.892 120.400 -0.094 0.000 2.360 661 K HA 0.231 4.551 4.320 0.000 0.000 0.196 661 K C -0.483 176.110 176.600 -0.011 0.000 1.049 661 K CA 0.073 56.281 56.287 -0.132 0.000 1.049 661 K CB 1.795 34.091 32.500 -0.340 0.000 0.881 661 K HN -0.038 nan 8.250 nan 0.000 0.542 662 V N 2.703 122.624 119.914 0.012 0.000 2.498 662 V HA 0.408 4.528 4.120 0.000 0.000 0.283 662 V C -1.006 175.146 176.094 0.097 0.000 1.015 662 V CA -0.621 61.718 62.300 0.065 0.000 0.867 662 V CB 1.283 33.143 31.823 0.063 0.000 1.025 662 V HN 0.085 nan 8.190 nan 0.000 0.441 663 I N 5.611 126.276 120.570 0.158 0.000 2.722 663 I HA 0.495 4.665 4.170 0.000 0.000 0.295 663 I C -2.801 173.561 176.117 0.409 0.000 1.161 663 I CA -2.219 59.224 61.300 0.240 0.000 1.032 663 I CB 3.528 41.676 38.000 0.246 0.000 1.244 663 I HN 0.347 nan 8.210 nan 0.000 0.421 664 P HA 0.204 nan 4.420 nan 0.000 0.275 664 P C -0.751 176.732 177.300 0.304 0.000 1.228 664 P CA -0.233 63.065 63.100 0.331 0.000 0.786 664 P CB 0.787 32.606 31.700 0.199 0.000 0.927 665 A N 2.141 124.991 122.820 0.050 0.000 2.351 665 A HA 0.317 4.637 4.320 0.000 0.000 0.257 665 A C 0.092 177.548 177.584 -0.213 0.000 1.087 665 A CA -0.222 51.515 52.037 -0.500 0.000 0.798 665 A CB -0.076 18.427 19.000 -0.828 0.000 1.033 665 A HN 0.585 nan 8.150 nan 0.000 0.488 666 c N 1.061 119.524 118.600 -0.228 0.000 2.539 666 c HA 0.484 5.054 4.570 0.000 0.000 0.392 666 c C 0.558 174.574 174.090 -0.124 0.000 1.269 666 c CA -0.316 55.940 56.329 -0.123 0.000 2.250 666 c CB -0.556 41.886 42.510 -0.114 0.000 2.584 666 c HN 0.698 nan 8.230 nan 0.000 0.589 667 L N 4.668 125.841 121.223 -0.083 0.000 2.343 667 L HA 0.465 4.805 4.340 0.000 0.000 0.275 667 L C -1.725 175.095 176.870 -0.084 0.000 1.056 667 L CA -1.256 53.545 54.840 -0.065 0.000 0.804 667 L CB 1.112 43.147 42.059 -0.040 0.000 1.203 667 L HN 0.500 nan 8.230 nan 0.000 0.440 668 P HA 0.142 nan 4.420 nan 0.000 0.278 668 P C -0.787 176.465 177.300 -0.080 0.000 1.258 668 P CA -0.540 62.486 63.100 -0.123 0.000 0.811 668 P CB 1.170 32.831 31.700 -0.065 0.000 1.063 669 S N 0.690 116.322 115.700 -0.113 0.000 2.579 669 S HA 0.230 4.700 4.470 0.000 0.000 0.275 669 S C -2.302 172.314 174.600 0.027 0.000 1.345 669 S CA -0.943 57.232 58.200 -0.042 0.000 1.031 669 S CB -1.058 62.117 63.200 -0.042 0.000 0.892 669 S HN 0.282 nan 8.310 nan 0.000 0.529 670 P HA 0.099 nan 4.420 nan 0.000 0.264 670 P C 0.063 177.387 177.300 0.039 0.000 1.183 670 P CA 0.505 63.617 63.100 0.021 0.000 0.763 670 P CB 0.040 31.742 31.700 0.004 0.000 0.807 671 N N -0.706 118.003 118.700 0.014 0.000 2.732 671 N HA -0.272 4.468 4.740 0.000 0.000 0.250 671 N C -0.078 175.453 175.510 0.035 0.000 1.097 671 N CA 0.821 53.868 53.050 -0.004 0.000 0.812 671 N CB -2.158 36.312 38.487 -0.029 0.000 1.148 671 N HN 0.525 nan 8.380 nan 0.000 0.572 672 Y N 1.173 121.451 120.300 -0.037 0.000 2.702 672 Y HA 0.163 4.713 4.550 0.000 0.000 0.336 672 Y C 0.362 176.247 175.900 -0.026 0.000 1.235 672 Y CA 0.235 58.317 58.100 -0.030 0.000 1.492 672 Y CB 0.675 39.119 38.460 -0.027 0.000 1.308 672 Y HN -0.064 nan 8.280 nan 0.000 0.589 673 V N 7.744 127.244 119.914 -0.690 0.000 2.313 673 V HA 0.172 4.292 4.120 0.000 0.000 0.278 673 V C -0.579 175.138 176.094 -0.628 0.000 1.017 673 V CA -1.104 60.920 62.300 -0.460 0.000 0.823 673 V CB 0.917 32.564 31.823 -0.293 0.000 1.010 673 V HN 0.631 nan 8.190 nan 0.000 0.443 674 V N 4.855 124.595 119.914 -0.290 0.000 2.557 674 V HA 0.232 4.352 4.120 0.000 0.000 0.301 674 V C 1.142 177.167 176.094 -0.115 0.000 1.026 674 V CA 0.200 62.441 62.300 -0.099 0.000 1.137 674 V CB 0.658 32.517 31.823 0.059 0.000 0.917 674 V HN 0.978 nan 8.190 nan 0.000 0.484 675 A N 3.976 126.743 122.820 -0.087 0.000 2.466 675 A HA 0.198 4.518 4.320 0.000 0.000 0.238 675 A C 0.401 177.961 177.584 -0.041 0.000 1.074 675 A CA -0.251 51.746 52.037 -0.066 0.000 0.774 675 A CB -0.031 18.948 19.000 -0.034 0.000 1.015 675 A HN 0.952 nan 8.150 nan 0.000 0.498 676 D N -0.019 120.357 120.400 -0.040 0.000 2.472 676 D HA 0.124 4.764 4.640 0.000 0.000 0.237 676 D C 0.909 177.194 176.300 -0.026 0.000 1.141 676 D CA 1.099 55.079 54.000 -0.034 0.000 0.875 676 D CB 0.112 40.897 40.800 -0.026 0.000 1.192 676 D HN 0.567 nan 8.370 nan 0.000 0.450 677 R N 0.450 120.929 120.500 -0.035 0.000 3.994 677 R HA -0.165 4.175 4.340 0.000 0.000 0.403 677 R C -0.149 176.140 176.300 -0.020 0.000 1.126 677 R CA 1.003 57.085 56.100 -0.030 0.000 1.143 677 R CB -2.652 27.641 30.300 -0.012 0.000 1.695 677 R HN 0.486 nan 8.270 nan 0.000 0.555 678 T N 2.197 116.743 114.554 -0.014 0.000 2.902 678 T HA 0.045 4.395 4.350 0.000 0.000 0.301 678 T C 0.436 175.129 174.700 -0.012 0.000 1.012 678 T CA 0.010 62.116 62.100 0.010 0.000 1.151 678 T CB 0.798 69.685 68.868 0.031 0.000 0.946 678 T HN 0.003 nan 8.240 nan 0.000 0.542 679 E N 2.178 122.383 120.200 0.010 0.000 2.223 679 E HA 0.301 4.651 4.350 0.000 0.000 0.282 679 E C -0.337 176.259 176.600 -0.006 0.000 1.046 679 E CA -0.168 56.209 56.400 -0.039 0.000 0.857 679 E CB 0.703 30.388 29.700 -0.025 0.000 1.055 679 E HN 0.604 nan 8.360 nan 0.000 0.409 680 c N 2.570 121.100 118.600 -0.117 0.000 2.973 680 c HA 0.646 5.216 4.570 0.000 0.000 0.329 680 c C -0.360 173.567 174.090 -0.272 0.000 1.327 680 c CA -0.783 55.533 56.329 -0.021 0.000 1.632 680 c CB 0.671 43.153 42.510 -0.047 0.000 2.098 680 c HN 0.613 nan 8.230 nan 0.000 0.469 681 F N 1.166 121.096 119.950 -0.033 0.000 2.546 681 F HA 0.740 5.267 4.527 0.000 0.000 0.320 681 F C 0.199 175.837 175.800 -0.270 0.000 1.076 681 F CA -0.831 57.070 58.000 -0.166 0.000 0.928 681 F CB 1.121 39.947 39.000 -0.289 0.000 1.189 681 F HN 0.447 nan 8.300 nan 0.000 0.465 682 I N -0.060 120.454 120.570 -0.093 0.000 2.530 682 I HA 0.874 5.044 4.170 0.000 0.000 0.297 682 I C -0.652 175.341 176.117 -0.207 0.000 1.011 682 I CA -0.559 60.667 61.300 -0.124 0.000 1.107 682 I CB 2.092 40.075 38.000 -0.029 0.000 1.285 682 I HN 0.614 nan 8.210 nan 0.000 0.436 683 T N 1.444 115.830 114.554 -0.280 0.000 2.906 683 T HA 0.978 5.328 4.350 0.000 0.000 0.295 683 T C -0.089 174.457 174.700 -0.256 0.000 1.075 683 T CA -0.359 61.506 62.100 -0.391 0.000 1.005 683 T CB 1.840 70.256 68.868 -0.754 0.000 1.136 683 T HN 1.495 nan 8.240 nan 0.000 0.498 684 G N -0.319 108.267 108.800 -0.357 0.000 2.345 684 G HA2 0.261 4.221 3.960 0.000 0.000 0.285 684 G HA3 0.261 4.221 3.960 0.000 0.000 0.285 684 G C -1.306 173.383 174.900 -0.353 0.000 1.297 684 G CA -0.709 44.207 45.100 -0.305 0.000 0.875 684 G HN 0.671 nan 8.290 nan 0.000 0.506 685 W N 0.984 122.302 121.300 0.030 0.000 2.966 685 W HA 0.397 5.057 4.660 0.000 0.000 0.406 685 W C 1.510 178.072 176.519 0.071 0.000 1.027 685 W CA 0.396 57.733 57.345 -0.013 0.000 1.930 685 W CB 0.621 29.966 29.460 -0.193 0.000 1.144 685 W HN 1.844 nan 8.180 nan 0.000 0.626 686 G N 1.844 110.799 108.800 0.259 0.000 2.168 686 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 686 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 686 G C -0.145 174.902 174.900 0.245 0.000 0.997 686 G CA 1.289 46.513 45.100 0.207 0.000 0.708 686 G HN 0.329 nan 8.290 nan 0.000 0.520 693 G N 0.332 109.298 108.800 0.278 0.000 2.535 693 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 693 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 693 G C 0.628 175.651 174.900 0.205 0.000 1.237 693 G CA -0.207 45.026 45.100 0.221 0.000 0.986 693 G HN 0.960 nan 8.290 nan 0.000 0.494 694 A N -1.420 121.519 122.820 0.198 0.000 1.898 694 A HA 0.369 4.689 4.320 0.000 0.000 0.216 694 A C 2.204 179.863 177.584 0.126 0.000 1.181 694 A CA 2.293 54.419 52.037 0.149 0.000 0.620 694 A CB -0.900 18.179 19.000 0.132 0.000 0.819 694 A HN 2.381 nan 8.150 nan 0.000 0.442 695 G N -1.973 106.925 108.800 0.164 0.000 2.659 695 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 695 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 695 G C 0.181 175.149 174.900 0.112 0.000 1.226 695 G CA 0.169 45.329 45.100 0.100 0.000 0.739 695 G HN 0.633 nan 8.290 nan 0.000 0.528 696 L N 0.812 122.080 121.223 0.075 0.000 2.333 696 L HA 0.747 5.087 4.340 0.000 0.000 0.269 696 L C 0.271 177.022 176.870 -0.198 0.000 1.010 696 L CA -1.331 53.445 54.840 -0.107 0.000 0.818 696 L CB 1.876 43.836 42.059 -0.165 0.000 1.306 696 L HN 0.271 nan 8.230 nan 0.000 0.430 697 L N 2.903 123.811 121.223 -0.526 0.000 2.559 697 L HA 0.132 4.472 4.340 0.000 0.000 0.274 697 L C -0.218 176.420 176.870 -0.386 0.000 1.205 697 L CA 1.064 55.412 54.840 -0.820 0.000 0.907 697 L CB 0.057 41.710 42.059 -0.677 0.000 1.153 697 L HN 0.418 nan 8.230 nan 0.000 0.490 698 M N 4.839 124.214 119.600 -0.375 0.000 2.644 698 M HA 0.495 4.975 4.480 0.000 0.000 0.316 698 M C -0.254 175.949 176.300 -0.162 0.000 1.200 698 M CA -0.412 54.785 55.300 -0.172 0.000 0.944 698 M CB 1.716 34.252 32.600 -0.106 0.000 1.691 698 M HN 0.734 nan 8.290 nan 0.000 0.471 699 E N 0.555 120.723 120.200 -0.054 0.000 2.367 699 E HA 0.893 5.243 4.350 0.000 0.000 0.273 699 E C -1.907 174.731 176.600 0.063 0.000 0.903 699 E CA -1.173 55.214 56.400 -0.021 0.000 0.764 699 E CB 2.533 32.311 29.700 0.129 0.000 1.252 699 E HN 0.697 nan 8.360 nan 0.000 0.446 700 A N 1.779 124.645 122.820 0.078 0.000 2.547 700 A HA 0.376 4.696 4.320 0.000 0.000 0.297 700 A C -1.396 176.119 177.584 -0.115 0.000 1.056 700 A CA -0.747 51.310 52.037 0.033 0.000 0.688 700 A CB 2.050 21.047 19.000 -0.005 0.000 1.282 700 A HN 0.639 nan 8.150 nan 0.000 0.400 701 Q N 1.721 121.355 119.800 -0.277 0.000 2.296 701 Q HA 0.673 5.013 4.340 0.000 0.000 0.257 701 Q C -1.629 174.168 176.000 -0.338 0.000 0.942 701 Q CA -0.211 55.194 55.803 -0.663 0.000 0.939 701 Q CB 0.591 28.924 28.738 -0.675 0.000 1.198 701 Q HN 0.683 nan 8.270 nan 0.000 0.429 702 L N 6.893 127.909 121.223 -0.344 0.000 2.385 702 L HA 0.630 4.970 4.340 0.000 0.000 0.273 702 L C -2.322 174.392 176.870 -0.261 0.000 0.990 702 L CA -2.316 52.368 54.840 -0.260 0.000 0.821 702 L CB 2.278 44.196 42.059 -0.235 0.000 1.279 702 L HN 0.636 nan 8.230 nan 0.000 0.412 703 P HA 0.182 nan 4.420 nan 0.000 0.288 703 P C -0.431 176.751 177.300 -0.197 0.000 1.267 703 P CA -0.357 62.625 63.100 -0.195 0.000 0.815 703 P CB 1.893 33.498 31.700 -0.159 0.000 0.989 704 V N 4.605 124.438 119.914 -0.136 0.000 2.811 704 V HA 0.095 4.215 4.120 0.000 0.000 0.302 704 V C 0.872 176.905 176.094 -0.101 0.000 1.063 704 V CA 0.215 62.446 62.300 -0.115 0.000 1.088 704 V CB 0.151 31.929 31.823 -0.076 0.000 0.982 704 V HN 0.376 nan 8.190 nan 0.000 0.485 705 I N 3.772 124.288 120.570 -0.090 0.000 2.411 705 I HA 0.304 4.474 4.170 0.000 0.000 0.284 705 I C 0.395 176.482 176.117 -0.050 0.000 1.012 705 I CA -0.550 60.701 61.300 -0.081 0.000 1.119 705 I CB 1.462 39.395 38.000 -0.113 0.000 1.261 705 I HN 0.770 nan 8.210 nan 0.000 0.448 706 E N 4.683 124.860 120.200 -0.038 0.000 2.481 706 E HA -0.032 4.318 4.350 0.000 0.000 0.263 706 E C 0.028 176.622 176.600 -0.010 0.000 0.992 706 E CA -0.235 56.150 56.400 -0.026 0.000 0.938 706 E CB 0.610 30.296 29.700 -0.023 0.000 0.933 706 E HN 0.466 nan 8.360 nan 0.000 0.453 707 N N 2.358 121.054 118.700 -0.006 0.000 2.094 707 N HA -0.246 4.494 4.740 0.000 0.000 0.191 707 N C 1.477 177.001 175.510 0.023 0.000 1.023 707 N CA 1.879 54.934 53.050 0.009 0.000 0.857 707 N CB -0.255 38.236 38.487 0.006 0.000 1.013 707 N HN 0.662 nan 8.380 nan 0.000 0.426 708 K N 0.556 120.967 120.400 0.019 0.000 2.113 708 K HA -0.113 4.207 4.320 0.000 0.000 0.208 708 K C 1.500 178.136 176.600 0.061 0.000 1.047 708 K CA 1.125 57.431 56.287 0.033 0.000 0.928 708 K CB 0.006 32.518 32.500 0.020 0.000 0.716 708 K HN 0.001 nan 8.250 nan 0.000 0.446 709 V N 0.333 120.284 119.914 0.061 0.000 2.379 709 V HA -0.210 3.910 4.120 0.000 0.000 0.243 709 V C 2.473 178.657 176.094 0.150 0.000 1.035 709 V CA 1.435 63.799 62.300 0.108 0.000 1.035 709 V CB -0.250 31.612 31.823 0.065 0.000 0.673 709 V HN 0.583 nan 8.190 nan 0.000 0.457 710 c N 1.034 119.670 118.600 0.060 0.000 2.411 710 c HA -0.140 4.430 4.570 0.000 0.000 0.279 710 c C 2.474 176.637 174.090 0.122 0.000 1.288 710 c CA 1.271 57.625 56.329 0.041 0.000 1.764 710 c CB -1.509 40.999 42.510 -0.003 0.000 1.974 710 c HN 0.599 nan 8.230 nan 0.000 0.498 711 N N 0.554 119.320 118.700 0.111 0.000 2.461 711 N HA 0.078 4.818 4.740 0.000 0.000 0.188 711 N C 0.507 176.097 175.510 0.133 0.000 1.134 711 N CA 0.226 53.337 53.050 0.103 0.000 0.878 711 N CB -0.272 38.255 38.487 0.067 0.000 0.972 711 N HN 0.626 nan 8.380 nan 0.000 0.456 712 R N 0.147 120.763 120.500 0.194 0.000 2.697 712 R HA -0.129 4.211 4.340 0.000 0.000 0.265 712 R C 1.058 177.418 176.300 0.100 0.000 1.009 712 R CA -0.094 56.098 56.100 0.153 0.000 1.099 712 R CB 0.284 30.678 30.300 0.157 0.000 0.965 712 R HN 0.151 nan 8.270 nan 0.000 0.428 713 Y N 2.441 122.705 120.300 -0.059 0.000 2.096 713 Y HA -0.320 4.230 4.550 0.000 0.000 0.278 713 Y C 1.271 177.094 175.900 -0.128 0.000 1.192 713 Y CA 2.456 60.509 58.100 -0.078 0.000 1.143 713 Y CB 0.056 38.465 38.460 -0.085 0.000 0.963 713 Y HN 0.640 nan 8.280 nan 0.000 0.505 714 E N -1.128 118.881 120.200 -0.318 0.000 2.482 714 E HA 0.021 4.371 4.350 0.000 0.000 0.196 714 E C 0.499 176.840 176.600 -0.432 0.000 1.047 714 E CA 0.628 56.726 56.400 -0.504 0.000 0.869 714 E CB -0.212 29.119 29.700 -0.614 0.000 0.836 714 E HN 0.383 nan 8.360 nan 0.000 0.520 715 F N -0.720 119.188 119.950 -0.069 0.000 2.283 715 F HA 0.256 4.783 4.527 0.000 0.000 0.190 715 F C 1.247 177.007 175.800 -0.067 0.000 1.255 715 F CA -0.769 57.199 58.000 -0.053 0.000 1.215 715 F CB -0.751 38.237 39.000 -0.019 0.000 1.703 715 F HN -0.183 nan 8.300 nan 0.000 0.386 716 L N 0.436 121.777 121.223 0.197 0.000 2.558 716 L HA 0.163 4.503 4.340 0.000 0.000 0.225 716 L C 0.380 177.274 176.870 0.039 0.000 1.128 716 L CA 0.596 55.479 54.840 0.071 0.000 0.868 716 L CB -1.459 40.626 42.059 0.045 0.000 1.006 716 L HN 0.525 nan 8.230 nan 0.000 0.454 717 N N 0.091 118.824 118.700 0.055 0.000 2.727 717 N HA -0.240 4.500 4.740 0.000 0.000 0.251 717 N C 0.997 176.537 175.510 0.050 0.000 1.040 717 N CA 0.225 53.301 53.050 0.042 0.000 0.712 717 N CB -0.804 37.660 38.487 -0.039 0.000 0.912 717 N HN 0.563 nan 8.380 nan 0.000 0.545 718 G N -0.188 108.645 108.800 0.055 0.000 2.179 718 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 718 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 718 G C 0.772 175.687 174.900 0.026 0.000 0.977 718 G CA 0.427 45.552 45.100 0.041 0.000 0.641 718 G HN 0.449 nan 8.290 nan 0.000 0.533 719 R N -0.149 120.362 120.500 0.019 0.000 2.310 719 R HA 0.313 4.653 4.340 0.000 0.000 0.202 719 R C 0.683 176.985 176.300 0.004 0.000 0.933 719 R CA 0.233 56.337 56.100 0.006 0.000 1.054 719 R CB 0.053 30.348 30.300 -0.008 0.000 0.985 719 R HN 0.399 nan 8.270 nan 0.000 0.489 720 V N 2.772 122.694 119.914 0.014 0.000 2.350 720 V HA 0.183 4.303 4.120 0.000 0.000 0.276 720 V C 0.448 176.554 176.094 0.020 0.000 1.028 720 V CA -0.652 61.657 62.300 0.015 0.000 0.860 720 V CB 1.616 33.451 31.823 0.020 0.000 0.990 720 V HN 0.142 nan 8.190 nan 0.000 0.453 721 Q N 2.220 122.035 119.800 0.024 0.000 2.368 721 Q HA 0.194 4.535 4.340 0.000 0.000 0.237 721 Q C 1.376 177.392 176.000 0.028 0.000 0.987 721 Q CA 0.184 56.003 55.803 0.026 0.000 0.896 721 Q CB 0.740 29.500 28.738 0.036 0.000 1.241 721 Q HN 0.874 nan 8.270 nan 0.000 0.485 722 S N -0.737 114.972 115.700 0.015 0.000 2.474 722 S HA -0.127 4.343 4.470 0.000 0.000 0.235 722 S C 1.466 176.070 174.600 0.006 0.000 0.997 722 S CA 1.299 59.500 58.200 0.002 0.000 0.949 722 S CB -0.514 62.676 63.200 -0.016 0.000 0.766 722 S HN 0.781 nan 8.310 nan 0.000 0.517 723 T N -1.195 113.380 114.554 0.035 0.000 3.188 723 T HA 0.374 4.724 4.350 0.000 0.000 0.250 723 T C 0.102 174.901 174.700 0.165 0.000 1.077 723 T CA -0.435 61.714 62.100 0.082 0.000 0.967 723 T CB -0.195 68.768 68.868 0.159 0.000 1.006 723 T HN 0.508 nan 8.240 nan 0.000 0.552 724 E N 0.601 120.864 120.200 0.105 0.000 2.378 724 E HA 0.710 5.060 4.350 0.000 0.000 0.265 724 E C -1.226 175.428 176.600 0.090 0.000 0.932 724 E CA -1.322 55.144 56.400 0.110 0.000 0.795 724 E CB 2.017 31.761 29.700 0.074 0.000 1.296 724 E HN 0.269 nan 8.360 nan 0.000 0.438 725 L N -2.304 118.989 121.223 0.117 0.000 2.409 725 L HA 0.765 5.105 4.340 0.000 0.000 0.255 725 L C -1.315 175.642 176.870 0.145 0.000 1.027 725 L CA -0.771 54.126 54.840 0.095 0.000 0.834 725 L CB 1.200 43.303 42.059 0.074 0.000 1.426 725 L HN 0.559 nan 8.230 nan 0.000 0.411 726 c N 0.935 119.587 118.600 0.087 0.000 2.529 726 c HA 1.036 5.606 4.570 0.000 0.000 0.329 726 c C 0.253 174.365 174.090 0.036 0.000 1.194 726 c CA 0.023 56.410 56.329 0.098 0.000 1.779 726 c CB 0.919 43.438 42.510 0.015 0.000 2.322 726 c HN 1.206 nan 8.230 nan 0.000 0.500 727 A N 1.412 124.269 122.820 0.061 0.000 2.589 727 A HA 0.956 5.276 4.320 0.000 0.000 0.296 727 A C -0.190 177.340 177.584 -0.090 0.000 1.062 727 A CA 0.438 52.421 52.037 -0.091 0.000 0.686 727 A CB 1.089 19.930 19.000 -0.265 0.000 1.282 727 A HN 2.428 nan 8.150 nan 0.000 0.404 728 G N 1.234 109.874 108.800 -0.266 0.000 2.250 728 G HA2 0.291 4.251 3.960 0.000 0.000 0.196 728 G HA3 0.291 4.251 3.960 0.000 0.000 0.196 728 G C -1.099 173.383 174.900 -0.697 0.000 1.308 728 G CA -0.383 44.486 45.100 -0.385 0.000 1.207 728 G HN 1.371 nan 8.290 nan 0.000 0.505 729 H N -0.056 118.966 119.070 -0.080 0.000 2.690 729 H HA 0.601 5.158 4.556 0.000 0.000 0.368 729 H C 1.214 176.444 175.328 -0.164 0.000 1.150 729 H CA -0.380 55.603 56.048 -0.107 0.000 1.174 729 H CB 1.892 31.610 29.762 -0.074 0.000 1.684 729 H HN 0.348 nan 8.280 nan 0.000 0.538 730 L N 0.751 121.889 121.223 -0.142 0.000 2.034 730 L HA 0.130 4.470 4.340 0.000 0.000 0.203 730 L C 1.135 177.918 176.870 -0.146 0.000 1.074 730 L CA 1.077 55.685 54.840 -0.386 0.000 0.748 730 L CB -0.023 41.551 42.059 -0.808 0.000 0.905 730 L HN 0.494 nan 8.230 nan 0.000 0.439 731 A N -0.882 121.922 122.820 -0.026 0.000 2.356 731 A HA 0.613 4.933 4.320 0.000 0.000 0.323 731 A C 0.234 177.832 177.584 0.023 0.000 1.119 731 A CA 0.048 52.112 52.037 0.045 0.000 0.790 731 A CB 0.877 19.936 19.000 0.098 0.000 1.273 731 A HN 0.386 nan 8.150 nan 0.000 0.452 732 G N -0.281 108.528 108.800 0.014 0.000 2.907 732 G HA2 0.506 4.466 3.960 0.000 0.000 0.242 732 G HA3 0.506 4.466 3.960 0.000 0.000 0.242 732 G C 1.065 175.941 174.900 -0.040 0.000 1.448 732 G CA 0.439 45.528 45.100 -0.019 0.000 0.911 732 G HN 3.107 nan 8.290 nan 0.000 0.553 733 G N -2.569 106.165 108.800 -0.109 0.000 2.539 733 G HA2 0.501 4.461 3.960 0.000 0.000 0.686 733 G HA3 0.501 4.461 3.960 0.000 0.000 0.686 733 G C 0.053 174.930 174.900 -0.038 0.000 1.258 733 G CA 0.649 45.642 45.100 -0.178 0.000 0.846 733 G HN 2.696 nan 8.290 nan 0.000 0.647 734 T N -0.880 113.665 114.554 -0.014 0.000 2.904 734 T HA 0.522 4.872 4.350 0.000 0.000 0.290 734 T C 0.660 175.388 174.700 0.047 0.000 1.018 734 T CA 0.609 62.718 62.100 0.015 0.000 1.075 734 T CB 0.475 69.348 68.868 0.008 0.000 0.986 734 T HN 1.211 nan 8.240 nan 0.000 0.523 735 D N 2.286 122.705 120.400 0.032 0.000 2.358 735 D HA 0.289 4.929 4.640 0.000 0.000 0.258 735 D C -0.599 175.724 176.300 0.038 0.000 1.223 735 D CA -0.359 53.661 54.000 0.034 0.000 0.886 735 D CB 0.475 41.291 40.800 0.027 0.000 1.120 735 D HN 0.246 nan 8.370 nan 0.000 0.482 736 S N 2.733 118.458 115.700 0.042 0.000 2.328 736 S HA 0.199 4.669 4.470 0.000 0.000 0.204 736 S C -0.616 174.012 174.600 0.047 0.000 1.475 736 S CA -0.866 57.358 58.200 0.041 0.000 1.148 736 S CB 0.651 63.873 63.200 0.037 0.000 1.077 736 S HN 0.704 nan 8.310 nan 0.000 0.479 737 c N 2.780 121.407 118.600 0.046 0.000 2.741 737 c HA 0.302 4.872 4.570 0.000 0.000 0.267 737 c C 1.397 175.525 174.090 0.064 0.000 1.549 737 c CA -0.356 56.005 56.329 0.053 0.000 1.772 737 c CB -1.288 41.251 42.510 0.048 0.000 2.962 737 c HN 0.739 nan 8.230 nan 0.000 0.514 738 Q N 0.581 120.411 119.800 0.051 0.000 2.432 738 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 738 Q C 1.304 177.328 176.000 0.039 0.000 0.945 738 Q CA 0.578 56.402 55.803 0.036 0.000 0.924 738 Q CB -0.031 28.706 28.738 -0.001 0.000 1.016 738 Q HN 0.727 nan 8.270 nan 0.000 0.503 739 G N -0.259 108.580 108.800 0.066 0.000 2.580 739 G HA2 0.289 4.249 3.960 0.000 0.000 0.278 739 G HA3 0.289 4.249 3.960 0.000 0.000 0.278 739 G C -0.563 174.422 174.900 0.142 0.000 1.212 739 G CA -0.589 44.562 45.100 0.085 0.000 0.939 739 G HN -0.018 nan 8.290 nan 0.000 0.513 740 D N -0.527 119.980 120.400 0.177 0.000 2.272 740 D HA 0.292 4.932 4.640 0.000 0.000 0.247 740 D C -0.064 176.339 176.300 0.172 0.000 0.990 740 D CA -0.261 53.866 54.000 0.212 0.000 0.931 740 D CB 1.826 42.793 40.800 0.278 0.000 1.195 740 D HN 0.263 nan 8.370 nan 0.000 0.477 741 S N -0.556 115.255 115.700 0.185 0.000 2.563 741 S HA 0.284 4.754 4.470 0.000 0.000 0.294 741 S C 1.277 175.969 174.600 0.153 0.000 1.279 741 S CA 1.129 59.453 58.200 0.206 0.000 1.069 741 S CB 0.041 63.435 63.200 0.325 0.000 0.828 741 S HN 0.728 nan 8.310 nan 0.000 0.497 742 G N 3.134 112.019 108.800 0.142 0.000 2.217 742 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 742 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 742 G C 0.504 175.479 174.900 0.125 0.000 0.990 742 G CA 0.090 45.258 45.100 0.114 0.000 0.627 742 G HN 1.176 nan 8.290 nan 0.000 0.522 743 G N 0.857 109.742 108.800 0.142 0.000 2.634 743 G HA2 0.572 4.532 3.960 0.000 0.000 0.255 743 G HA3 0.572 4.532 3.960 0.000 0.000 0.255 743 G C -1.763 173.223 174.900 0.143 0.000 1.205 743 G CA -0.176 45.013 45.100 0.147 0.000 0.884 743 G HN 0.358 nan 8.290 nan 0.000 0.549 744 P HA 0.212 nan 4.420 nan 0.000 0.278 744 P C -0.913 176.410 177.300 0.040 0.000 1.238 744 P CA -0.411 62.745 63.100 0.093 0.000 0.794 744 P CB 1.769 33.548 31.700 0.132 0.000 0.955 745 L N 4.924 126.153 121.223 0.010 0.000 2.427 745 L HA 0.341 4.681 4.340 0.000 0.000 0.264 745 L C -0.787 176.064 176.870 -0.032 0.000 0.989 745 L CA -0.865 53.923 54.840 -0.087 0.000 0.865 745 L CB 1.015 42.915 42.059 -0.265 0.000 1.209 745 L HN 0.153 nan 8.230 nan 0.000 0.430 746 V N 2.036 121.964 119.914 0.025 0.000 2.732 746 V HA 0.815 4.935 4.120 0.000 0.000 0.310 746 V C -0.170 176.093 176.094 0.281 0.000 1.053 746 V CA -0.604 61.770 62.300 0.122 0.000 0.957 746 V CB 1.637 33.556 31.823 0.161 0.000 1.018 746 V HN 0.812 nan 8.190 nan 0.000 0.452 747 c N 3.584 122.364 118.600 0.301 0.000 2.482 747 c HA 0.570 5.140 4.570 0.000 0.000 0.317 747 c C -0.366 173.897 174.090 0.289 0.000 1.197 747 c CA -0.625 55.897 56.329 0.322 0.000 1.432 747 c CB 0.835 43.442 42.510 0.161 0.000 2.062 747 c HN 0.890 nan 8.230 nan 0.000 0.471 748 F N 2.632 122.642 119.950 0.099 0.000 2.504 748 F HA 0.261 4.788 4.527 0.000 0.000 0.369 748 F C 0.723 176.447 175.800 -0.126 0.000 1.082 748 F CA 0.490 58.331 58.000 -0.265 0.000 1.216 748 F CB 0.412 39.174 39.000 -0.397 0.000 1.108 748 F HN 0.625 nan 8.300 nan 0.000 0.554 749 E N 5.903 125.693 120.200 -0.685 0.000 2.376 749 E HA 0.134 4.484 4.350 0.000 0.000 0.236 749 E C 0.547 176.728 176.600 -0.699 0.000 0.962 749 E CA -0.316 55.793 56.400 -0.486 0.000 0.768 749 E CB 0.777 30.278 29.700 -0.331 0.000 1.236 749 E HN 0.752 nan 8.360 nan 0.000 0.431 750 K N 2.307 122.362 120.400 -0.574 0.000 3.526 750 K HA -0.275 4.045 4.320 0.000 0.000 0.295 750 K C 0.433 176.812 176.600 -0.368 0.000 1.171 750 K CA 2.471 58.588 56.287 -0.283 0.000 1.040 750 K CB -0.352 32.059 32.500 -0.149 0.000 1.370 750 K HN 0.620 nan 8.250 nan 0.000 0.417 751 D N -1.992 117.871 120.400 -0.896 0.000 2.559 751 D HA 0.036 4.676 4.640 0.000 0.000 0.431 751 D C -0.502 175.573 176.300 -0.374 0.000 1.221 751 D CA 0.384 54.172 54.000 -0.353 0.000 1.007 751 D CB -0.052 40.669 40.800 -0.133 0.000 1.539 751 D HN 0.515 nan 8.370 nan 0.000 0.407 752 K N -0.713 119.172 120.400 -0.858 0.000 2.607 752 K HA 0.446 4.767 4.320 0.000 0.000 0.287 752 K C -1.866 174.470 176.600 -0.439 0.000 0.996 752 K CA -0.874 55.223 56.287 -0.318 0.000 0.876 752 K CB 0.784 33.209 32.500 -0.124 0.000 1.496 752 K HN -0.186 nan 8.250 nan 0.000 0.415 753 Y N 1.150 121.505 120.300 0.092 0.000 2.320 753 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 753 Y C 0.040 175.840 175.900 -0.166 0.000 1.055 753 Y CA -0.544 57.612 58.100 0.094 0.000 1.143 753 Y CB 1.220 39.866 38.460 0.310 0.000 1.193 753 Y HN 0.311 nan 8.280 nan 0.000 0.477 754 I N 4.773 125.345 120.570 0.004 0.000 2.378 754 I HA 0.177 4.347 4.170 0.000 0.000 0.291 754 I C -0.818 175.254 176.117 -0.074 0.000 0.992 754 I CA -1.102 60.138 61.300 -0.100 0.000 1.154 754 I CB 1.635 39.557 38.000 -0.130 0.000 1.315 754 I HN 0.371 nan 8.210 nan 0.000 0.448 755 L N 7.208 128.348 121.223 -0.139 0.000 2.456 755 L HA 0.091 4.431 4.340 0.000 0.000 0.277 755 L C 0.924 177.786 176.870 -0.013 0.000 1.124 755 L CA 0.819 55.604 54.840 -0.091 0.000 0.880 755 L CB 0.144 42.137 42.059 -0.110 0.000 1.192 755 L HN 0.593 nan 8.230 nan 0.000 0.463 756 Q N 4.037 123.847 119.800 0.018 0.000 2.378 756 Q HA 0.391 4.731 4.340 0.000 0.000 0.229 756 Q C 0.502 176.546 176.000 0.073 0.000 0.882 756 Q CA 0.616 56.453 55.803 0.056 0.000 0.936 756 Q CB 1.178 29.956 28.738 0.066 0.000 1.092 756 Q HN 0.784 nan 8.270 nan 0.000 0.535 757 G N -0.045 108.789 108.800 0.057 0.000 2.659 757 G HA2 0.536 4.496 3.960 0.000 0.000 0.296 757 G HA3 0.536 4.496 3.960 0.000 0.000 0.296 757 G C -1.449 173.550 174.900 0.164 0.000 1.369 757 G CA -0.319 44.852 45.100 0.119 0.000 0.937 757 G HN -0.077 nan 8.290 nan 0.000 0.485 758 V N 1.057 121.103 119.914 0.219 0.000 2.487 758 V HA 0.450 4.570 4.120 0.000 0.000 0.298 758 V C 0.362 176.590 176.094 0.222 0.000 1.028 758 V CA -0.669 61.746 62.300 0.192 0.000 0.860 758 V CB 1.647 33.544 31.823 0.122 0.000 0.991 758 V HN 0.848 nan 8.190 nan 0.000 0.427 759 T N 3.744 118.434 114.554 0.227 0.000 2.918 759 T HA 0.403 4.753 4.350 0.000 0.000 0.302 759 T C 0.141 174.855 174.700 0.023 0.000 1.045 759 T CA -0.307 61.835 62.100 0.070 0.000 1.114 759 T CB 0.683 69.623 68.868 0.120 0.000 0.965 759 T HN 0.838 nan 8.240 nan 0.000 0.540 760 S N 1.080 116.737 115.700 -0.073 0.000 2.614 760 S HA 0.253 4.723 4.470 0.000 0.000 0.288 760 S C 0.188 174.775 174.600 -0.022 0.000 1.137 760 S CA -1.197 57.005 58.200 0.004 0.000 0.992 760 S CB 1.043 64.229 63.200 -0.023 0.000 1.026 760 S HN 0.929 nan 8.310 nan 0.000 0.486 761 W N 4.162 125.386 121.300 -0.127 0.000 2.301 761 W HA -0.105 4.555 4.660 0.000 0.000 0.325 761 W C 1.951 178.329 176.519 -0.235 0.000 1.250 761 W CA 2.467 59.687 57.345 -0.209 0.000 1.261 761 W CB -0.896 28.309 29.460 -0.425 0.000 1.157 761 W HN 0.841 nan 8.180 nan 0.000 0.473 762 G N 0.398 109.003 108.800 -0.325 0.000 2.559 762 G HA2 -0.094 3.866 3.960 0.000 0.000 0.216 762 G HA3 -0.094 3.866 3.960 0.000 0.000 0.216 762 G C 1.170 175.812 174.900 -0.430 0.000 1.126 762 G CA 0.936 45.678 45.100 -0.596 0.000 0.778 762 G HN 0.342 nan 8.290 nan 0.000 0.543 763 L N -0.628 120.410 121.223 -0.308 0.000 2.452 763 L HA 0.610 4.950 4.340 0.000 0.000 0.194 763 L C 1.306 177.987 176.870 -0.315 0.000 1.251 763 L CA 0.586 55.269 54.840 -0.262 0.000 2.559 763 L CB -0.155 41.775 42.059 -0.214 0.000 2.362 763 L HN 0.291 nan 8.230 nan 0.000 1.086 764 G N -1.896 106.721 108.800 -0.306 0.000 2.495 764 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 764 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 764 G C -1.835 172.913 174.900 -0.254 0.000 1.397 764 G CA -0.146 44.789 45.100 -0.275 0.000 0.790 764 G HN 0.635 nan 8.290 nan 0.000 0.486 765 c N -0.873 117.632 118.600 -0.158 0.000 2.401 765 c HA 0.921 5.491 4.570 0.000 0.000 0.356 765 c C 1.004 175.068 174.090 -0.043 0.000 1.192 765 c CA -0.177 56.102 56.329 -0.083 0.000 2.028 765 c CB 0.923 43.420 42.510 -0.022 0.000 2.344 765 c HN 1.840 nan 8.230 nan 0.000 0.525 766 A N 3.040 125.875 122.820 0.025 0.000 2.438 766 A HA 0.529 4.849 4.320 0.000 0.000 0.280 766 A C 0.452 178.047 177.584 0.019 0.000 1.160 766 A CA 0.015 52.070 52.037 0.030 0.000 0.821 766 A CB -0.121 18.911 19.000 0.053 0.000 1.101 766 A HN 0.840 nan 8.150 nan 0.000 0.515 767 R N 2.853 123.355 120.500 0.004 0.000 2.720 767 R HA 0.328 4.668 4.340 0.000 0.000 0.272 767 R C -2.141 174.171 176.300 0.020 0.000 0.991 767 R CA -2.044 54.061 56.100 0.007 0.000 1.010 767 R CB 0.456 30.749 30.300 -0.011 0.000 1.141 767 R HN 0.308 nan 8.270 nan 0.000 0.494 768 P HA -0.218 nan 4.420 nan 0.000 0.220 768 P C 0.593 177.908 177.300 0.024 0.000 1.155 768 P CA 1.735 64.850 63.100 0.025 0.000 0.880 768 P CB 0.229 31.937 31.700 0.014 0.000 0.790 769 N N -1.770 116.940 118.700 0.017 0.000 2.282 769 N HA 0.090 4.830 4.740 0.000 0.000 0.240 769 N C -0.493 175.024 175.510 0.012 0.000 1.182 769 N CA -0.153 52.911 53.050 0.024 0.000 0.874 769 N CB 0.025 38.531 38.487 0.031 0.000 1.126 769 N HN -0.085 nan 8.380 nan 0.000 0.516 770 K N 0.455 120.850 120.400 -0.009 0.000 2.575 770 K HA 0.323 4.643 4.320 0.000 0.000 0.255 770 K C -3.096 173.479 176.600 -0.042 0.000 0.953 770 K CA -1.463 54.806 56.287 -0.030 0.000 0.840 770 K CB 1.956 34.440 32.500 -0.027 0.000 1.303 770 K HN -0.107 nan 8.250 nan 0.000 0.438 771 P HA 0.171 nan 4.420 nan 0.000 0.276 771 P C -0.210 177.076 177.300 -0.023 0.000 1.261 771 P CA -0.223 62.848 63.100 -0.049 0.000 0.800 771 P CB 0.830 32.481 31.700 -0.083 0.000 1.066 772 G N -0.459 108.370 108.800 0.049 0.000 2.476 772 G HA2 0.470 4.430 3.960 0.000 0.000 0.269 772 G HA3 0.470 4.430 3.960 0.000 0.000 0.269 772 G C -0.836 174.031 174.900 -0.056 0.000 1.195 772 G CA -0.449 44.627 45.100 -0.039 0.000 0.843 772 G HN 0.334 nan 8.290 nan 0.000 0.545 773 V N 1.447 121.145 119.914 -0.360 0.000 2.495 773 V HA 0.472 4.593 4.120 0.000 0.000 0.298 773 V C -1.099 174.731 176.094 -0.440 0.000 1.031 773 V CA -0.632 61.547 62.300 -0.201 0.000 0.871 773 V CB 0.960 32.705 31.823 -0.129 0.000 0.988 773 V HN 0.624 nan 8.190 nan 0.000 0.432 774 Y N 2.015 122.314 120.300 -0.002 0.000 2.499 774 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 774 Y C 0.153 176.078 175.900 0.041 0.000 0.987 774 Y CA -1.173 56.938 58.100 0.017 0.000 1.044 774 Y CB 1.776 40.247 38.460 0.018 0.000 1.245 774 Y HN 0.357 nan 8.280 nan 0.000 0.461 775 V N 3.072 123.083 119.914 0.162 0.000 2.655 775 V HA 0.077 4.197 4.120 0.000 0.000 0.300 775 V C 0.463 176.693 176.094 0.227 0.000 1.044 775 V CA -0.388 62.007 62.300 0.158 0.000 1.095 775 V CB 0.567 32.430 31.823 0.066 0.000 0.952 775 V HN 0.655 nan 8.190 nan 0.000 0.485 776 R N 3.953 124.614 120.500 0.267 0.000 2.308 776 R HA 0.236 4.576 4.340 0.000 0.000 0.325 776 R C 0.737 177.209 176.300 0.287 0.000 1.161 776 R CA -0.304 55.927 56.100 0.219 0.000 1.022 776 R CB 0.585 30.967 30.300 0.135 0.000 1.091 776 R HN 0.681 nan 8.270 nan 0.000 0.497 777 V N 2.827 122.891 119.914 0.249 0.000 2.332 777 V HA -0.313 3.807 4.120 0.000 0.000 0.248 777 V C 2.350 178.573 176.094 0.216 0.000 1.055 777 V CA 2.318 64.782 62.300 0.274 0.000 1.038 777 V CB -0.515 31.409 31.823 0.168 0.000 0.651 777 V HN 0.915 nan 8.190 nan 0.000 0.450 778 S N 0.426 116.206 115.700 0.133 0.000 2.420 778 S HA -0.248 4.222 4.470 0.000 0.000 0.237 778 S C 1.879 176.472 174.600 -0.012 0.000 1.023 778 S CA 1.196 59.446 58.200 0.083 0.000 0.991 778 S CB -0.464 62.811 63.200 0.125 0.000 0.792 778 S HN 0.532 nan 8.310 nan 0.000 0.488 779 R N -0.255 120.166 120.500 -0.131 0.000 2.313 779 R HA 0.238 4.578 4.340 0.000 0.000 0.199 779 R C -0.023 175.824 176.300 -0.754 0.000 0.958 779 R CA 0.354 56.179 56.100 -0.459 0.000 1.047 779 R CB -0.457 29.458 30.300 -0.641 0.000 0.955 779 R HN 0.601 nan 8.270 nan 0.000 0.481 780 F N -1.759 118.235 119.950 0.074 0.000 2.772 780 F HA 0.156 4.683 4.527 0.000 0.000 0.316 780 F C 1.706 177.612 175.800 0.176 0.000 1.114 780 F CA -0.336 57.741 58.000 0.128 0.000 1.191 780 F CB 0.122 39.197 39.000 0.126 0.000 1.065 780 F HN -0.326 nan 8.300 nan 0.000 0.534 781 V N 0.378 120.398 119.914 0.177 0.000 2.295 781 V HA -0.279 3.841 4.120 0.000 0.000 0.246 781 V C 2.610 178.750 176.094 0.077 0.000 1.049 781 V CA 2.832 65.197 62.300 0.109 0.000 1.024 781 V CB -0.821 31.031 31.823 0.048 0.000 0.648 781 V HN 0.558 nan 8.190 nan 0.000 0.447 782 T N -2.956 111.644 114.554 0.078 0.000 2.788 782 T HA -0.296 4.054 4.350 0.000 0.000 0.268 782 T C 1.602 176.354 174.700 0.087 0.000 1.044 782 T CA 1.635 63.766 62.100 0.052 0.000 1.139 782 T CB -0.611 68.285 68.868 0.048 0.000 0.867 782 T HN 0.604 nan 8.240 nan 0.000 0.454 783 W N 1.887 123.182 121.300 -0.007 0.000 2.355 783 W HA 0.119 4.779 4.660 0.000 0.000 0.309 783 W C 1.897 178.370 176.519 -0.076 0.000 1.206 783 W CA 0.611 57.954 57.345 -0.004 0.000 1.284 783 W CB -0.451 29.062 29.460 0.089 0.000 1.145 783 W HN 0.200 nan 8.180 nan 0.000 0.502 784 I N 0.653 121.203 120.570 -0.032 0.000 2.163 784 I HA -0.336 3.834 4.170 0.000 0.000 0.243 784 I C 2.245 178.062 176.117 -0.499 0.000 1.085 784 I CA 2.035 63.127 61.300 -0.345 0.000 1.347 784 I CB -0.715 37.243 38.000 -0.070 0.000 1.044 784 I HN 0.082 nan 8.210 nan 0.000 0.408 785 E N 0.766 120.787 120.200 -0.298 0.000 2.077 785 E HA -0.166 4.184 4.350 0.000 0.000 0.193 785 E C 2.299 178.688 176.600 -0.352 0.000 0.989 785 E CA 1.208 57.431 56.400 -0.296 0.000 0.800 785 E CB -0.385 29.219 29.700 -0.160 0.000 0.746 785 E HN 0.609 nan 8.360 nan 0.000 0.452 786 G N 1.169 109.773 108.800 -0.327 0.000 2.418 786 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 786 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 786 G C 1.769 176.389 174.900 -0.466 0.000 1.158 786 G CA 0.762 45.676 45.100 -0.309 0.000 0.771 786 G HN 0.127 nan 8.290 nan 0.000 0.545 787 V N 1.037 120.488 119.914 -0.771 0.000 2.343 787 V HA -0.186 3.934 4.120 0.000 0.000 0.247 787 V C 2.912 178.425 176.094 -0.968 0.000 1.051 787 V CA 1.978 63.691 62.300 -0.978 0.000 1.036 787 V CB -0.365 30.585 31.823 -1.454 0.000 0.654 787 V HN 0.373 nan 8.190 nan 0.000 0.451 788 M N 0.221 119.185 119.600 -1.060 0.000 2.099 788 M HA -0.161 4.319 4.480 0.000 0.000 0.262 788 M C 2.475 178.568 176.300 -0.345 0.000 1.067 788 M CA 2.178 56.852 55.300 -1.044 0.000 1.124 788 M CB -0.582 31.419 32.600 -0.999 0.000 1.353 788 M HN 0.409 nan 8.290 nan 0.000 0.410 789 R N -0.020 120.310 120.500 -0.283 0.000 2.090 789 R HA -0.020 4.320 4.340 0.000 0.000 0.228 789 R C 1.167 177.419 176.300 -0.081 0.000 1.110 789 R CA 1.367 57.392 56.100 -0.126 0.000 0.973 789 R CB -0.530 29.702 30.300 -0.112 0.000 0.869 789 R HN 0.334 nan 8.270 nan 0.000 0.440 790 N N 0.395 119.020 118.700 -0.125 0.000 2.322 790 N HA 0.105 4.845 4.740 0.000 0.000 0.194 790 N C -0.601 174.903 175.510 -0.009 0.000 1.126 790 N CA 0.173 53.188 53.050 -0.059 0.000 0.845 790 N CB 0.210 38.656 38.487 -0.067 0.000 0.976 790 N HN 0.338 nan 8.380 nan 0.000 0.475 791 N N 0.000 118.707 118.700 0.011 0.000 1.763 791 N HA 0.000 4.740 4.740 0.000 0.000 0.220 791 N CA 0.000 53.139 53.050 0.148 0.000 0.885 791 N CB 0.000 38.551 38.487 0.108 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667