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 2far_1_A DATA FIRST_RESID 543 DATA SEQUENCE RAATAGVRIS HPQRLIDPSI QASKLELAEF HARYADLLLR DLRERPVSLV DATA SEQUENCE RGPDGIGGEL FFQKHAARLK IPGIVQLDPA LDPGHPPLLQ IRSAEALVGA DATA SEQUENCE VQMGSIEFHT WNASLANLER PDRFVLDLDP DPALPWKRML EATQLSLTLL DATA SEQUENCE DELGLRAFLK TSGGKGMHLL VPLERRHGWD EVKDFAQAIS QHLARLMPER DATA SEQUENCE FSAVSGPRNR VGKIFVDYLR NSRGASTVAA YSVRAREGLP VSVPVFREEL DATA SEQUENCE DSLQGANQWN LRSLPQRLDE LAGDDPWADY AGTRQRISAA MRRQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 543 R HA 0.000 nan 4.340 nan 0.000 0.208 543 R C 0.000 176.294 176.300 -0.010 0.000 0.893 543 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 543 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 544 A N 0.849 123.661 122.820 -0.015 0.000 2.067 544 A HA 0.078 4.401 4.320 0.005 0.000 0.219 544 A C 1.917 179.483 177.584 -0.030 0.000 1.158 544 A CA 1.804 53.828 52.037 -0.023 0.000 0.661 544 A CB -0.065 18.921 19.000 -0.023 0.000 0.801 544 A HN 0.342 nan 8.150 nan 0.000 0.452 545 A N -0.736 122.070 122.820 -0.024 0.000 2.308 545 A HA 0.316 4.639 4.320 0.005 0.000 0.217 545 A C 1.314 178.886 177.584 -0.020 0.000 1.216 545 A CA 1.174 53.192 52.037 -0.031 0.000 0.864 545 A CB -0.358 18.629 19.000 -0.022 0.000 0.902 545 A HN 0.663 nan 8.150 nan 0.000 0.499 546 T N -4.538 110.010 114.554 -0.009 0.000 3.533 546 T HA 0.517 4.869 4.350 0.005 0.000 0.275 546 T C 0.540 175.240 174.700 -0.000 0.000 1.000 546 T CA 0.588 62.693 62.100 0.007 0.000 1.015 546 T CB -0.269 68.613 68.868 0.024 0.000 1.153 546 T HN 1.644 nan 8.240 nan 0.000 0.504 547 A N 0.279 123.088 122.820 -0.018 0.000 2.783 547 A HA 0.110 4.433 4.320 0.005 0.000 0.292 547 A C 1.963 179.539 177.584 -0.014 0.000 1.495 547 A CA 1.061 53.085 52.037 -0.022 0.000 0.787 547 A CB -2.222 16.765 19.000 -0.021 0.000 1.017 547 A HN 2.395 nan 8.150 nan 0.000 0.516 548 G N -3.733 105.060 108.800 -0.011 0.000 2.189 548 G HA2 -0.063 3.899 3.960 0.005 0.000 0.267 548 G HA3 -0.063 3.899 3.960 0.005 0.000 0.267 548 G C 0.372 175.272 174.900 -0.001 0.000 0.975 548 G CA 0.627 45.723 45.100 -0.007 0.000 0.644 548 G HN 1.840 nan 8.290 nan 0.000 0.537 549 V N 1.157 121.074 119.914 0.005 0.000 2.465 549 V HA 0.445 4.568 4.120 0.005 0.000 0.279 549 V C 1.084 177.187 176.094 0.015 0.000 1.045 549 V CA -0.597 61.710 62.300 0.012 0.000 0.938 549 V CB 1.530 33.363 31.823 0.018 0.000 0.986 549 V HN 0.480 nan 8.190 nan 0.000 0.467 550 R N 5.057 125.566 120.500 0.014 0.000 2.347 550 R HA 0.317 4.660 4.340 0.005 0.000 0.304 550 R C -0.883 175.431 176.300 0.023 0.000 1.072 550 R CA -0.482 55.627 56.100 0.014 0.000 0.980 550 R CB 0.386 30.691 30.300 0.010 0.000 0.986 550 R HN 0.542 nan 8.270 nan 0.000 0.448 551 I N 4.665 125.251 120.570 0.025 0.000 2.312 551 I HA 0.106 4.278 4.170 0.005 0.000 0.290 551 I C 0.446 176.584 176.117 0.035 0.000 1.008 551 I CA -0.284 61.039 61.300 0.038 0.000 1.226 551 I CB 0.990 39.017 38.000 0.045 0.000 1.371 551 I HN 0.689 nan 8.210 nan 0.000 0.468 552 S N 4.594 120.327 115.700 0.055 0.000 2.601 552 S HA 0.273 4.746 4.470 0.005 0.000 0.271 552 S C 0.186 174.860 174.600 0.123 0.000 1.305 552 S CA -0.236 57.998 58.200 0.058 0.000 1.022 552 S CB 0.146 63.418 63.200 0.120 0.000 0.940 552 S HN 0.723 nan 8.310 nan 0.000 0.525 553 H N 0.368 119.447 119.070 0.015 0.000 2.527 553 H HA -0.082 4.477 4.556 0.004 0.000 0.321 553 H C -1.718 173.622 175.328 0.019 0.000 1.092 553 H CA 0.880 56.937 56.048 0.016 0.000 1.118 553 H CB -1.624 28.146 29.762 0.014 0.000 1.536 553 H HN 0.598 nan 8.280 nan 0.000 0.407 554 P HA -0.226 nan 4.420 nan 0.000 0.217 554 P C 1.092 178.431 177.300 0.065 0.000 1.148 554 P CA 1.336 64.473 63.100 0.062 0.000 0.828 554 P CB 0.407 32.127 31.700 0.034 0.000 0.783 555 Q N -0.203 119.635 119.800 0.063 0.000 2.425 555 Q HA 0.021 4.364 4.340 0.005 0.000 0.204 555 Q C 1.189 177.227 176.000 0.064 0.000 0.933 555 Q CA 0.213 56.049 55.803 0.056 0.000 0.939 555 Q CB -0.482 28.281 28.738 0.043 0.000 1.044 555 Q HN 0.546 nan 8.270 nan 0.000 0.513 556 R N 0.318 120.870 120.500 0.086 0.000 2.623 556 R HA 0.216 4.558 4.340 0.005 0.000 0.271 556 R C -0.392 175.935 176.300 0.046 0.000 1.043 556 R CA -0.136 56.003 56.100 0.065 0.000 1.083 556 R CB 0.324 30.659 30.300 0.058 0.000 0.974 556 R HN -0.062 nan 8.270 nan 0.000 0.436 557 L N 3.913 125.155 121.223 0.032 0.000 2.319 557 L HA 0.105 4.448 4.340 0.005 0.000 0.280 557 L C 1.285 178.168 176.870 0.022 0.000 1.099 557 L CA -0.600 54.256 54.840 0.026 0.000 0.828 557 L CB 1.021 43.093 42.059 0.021 0.000 1.150 557 L HN 0.754 nan 8.230 nan 0.000 0.442 558 I N 1.059 121.644 120.570 0.024 0.000 2.400 558 I HA -0.008 4.165 4.170 0.005 0.000 0.248 558 I C 0.637 176.763 176.117 0.014 0.000 1.109 558 I CA 1.241 62.554 61.300 0.021 0.000 1.425 558 I CB -0.397 37.619 38.000 0.028 0.000 1.094 558 I HN 0.635 nan 8.210 nan 0.000 0.425 559 D N 0.409 120.816 120.400 0.012 0.000 2.402 559 D HA 0.250 4.892 4.640 0.005 0.000 0.252 559 D C -2.168 174.136 176.300 0.007 0.000 1.294 559 D CA -1.982 52.022 54.000 0.007 0.000 0.948 559 D CB 2.065 42.866 40.800 0.001 0.000 1.202 559 D HN -0.168 nan 8.370 nan 0.000 0.561 560 P HA -0.119 nan 4.420 nan 0.000 0.220 560 P C 1.410 178.713 177.300 0.004 0.000 1.148 560 P CA 0.969 64.073 63.100 0.007 0.000 0.803 560 P CB 0.257 31.961 31.700 0.006 0.000 0.782 561 S N 0.094 115.795 115.700 0.001 0.000 2.399 561 S HA -0.147 4.326 4.470 0.005 0.000 0.231 561 S C 1.623 176.222 174.600 -0.001 0.000 1.022 561 S CA 1.405 59.604 58.200 -0.002 0.000 0.983 561 S CB -1.324 61.872 63.200 -0.006 0.000 0.803 561 S HN 0.357 nan 8.310 nan 0.000 0.480 562 I N -3.808 116.762 120.570 0.000 0.000 4.147 562 I HA 0.371 4.543 4.170 0.005 0.000 0.329 562 I C -0.278 175.844 176.117 0.008 0.000 1.424 562 I CA -0.481 60.821 61.300 0.002 0.000 1.127 562 I CB 0.141 38.141 38.000 -0.002 0.000 1.128 562 I HN -0.056 nan 8.210 nan 0.000 0.417 563 Q N 1.457 121.262 119.800 0.010 0.000 2.463 563 Q HA -0.165 4.177 4.340 0.005 0.000 0.299 563 Q C 0.148 176.160 176.000 0.020 0.000 1.353 563 Q CA 1.011 56.823 55.803 0.015 0.000 0.828 563 Q CB -1.751 26.996 28.738 0.015 0.000 1.157 563 Q HN 0.790 nan 8.270 nan 0.000 0.436 564 A N 0.772 123.603 122.820 0.018 0.000 2.276 564 A HA 0.605 4.927 4.320 0.005 0.000 0.300 564 A C 0.754 178.357 177.584 0.032 0.000 1.235 564 A CA 0.294 52.345 52.037 0.024 0.000 0.867 564 A CB 0.642 19.650 19.000 0.012 0.000 1.137 564 A HN 0.434 nan 8.150 nan 0.000 0.527 565 S N 2.137 117.863 115.700 0.042 0.000 2.693 565 S HA 0.322 4.795 4.470 0.005 0.000 0.276 565 S C 1.107 175.743 174.600 0.061 0.000 1.192 565 S CA -0.199 58.030 58.200 0.048 0.000 0.994 565 S CB 1.168 64.397 63.200 0.049 0.000 1.012 565 S HN 0.754 nan 8.310 nan 0.000 0.550 566 K N -0.573 119.865 120.400 0.063 0.000 2.097 566 K HA -0.106 4.216 4.320 0.005 0.000 0.206 566 K C 1.926 178.578 176.600 0.086 0.000 1.049 566 K CA 1.201 57.531 56.287 0.072 0.000 0.933 566 K CB -0.441 32.102 32.500 0.071 0.000 0.717 566 K HN 0.581 nan 8.250 nan 0.000 0.442 567 L N 2.055 123.325 121.223 0.077 0.000 2.046 567 L HA -0.170 4.173 4.340 0.005 0.000 0.208 567 L C 2.239 179.167 176.870 0.097 0.000 1.077 567 L CA 2.009 56.895 54.840 0.078 0.000 0.747 567 L CB -0.582 41.512 42.059 0.058 0.000 0.896 567 L HN 0.312 nan 8.230 nan 0.000 0.432 568 E N -0.901 119.357 120.200 0.096 0.000 2.110 568 E HA -0.268 4.085 4.350 0.005 0.000 0.193 568 E C 2.181 178.888 176.600 0.179 0.000 0.988 568 E CA 1.402 57.872 56.400 0.117 0.000 0.804 568 E CB -0.246 29.509 29.700 0.091 0.000 0.745 568 E HN 0.454 nan 8.360 nan 0.000 0.458 569 L N 0.734 122.061 121.223 0.174 0.000 2.056 569 L HA -0.050 4.293 4.340 0.005 0.000 0.207 569 L C 2.262 179.374 176.870 0.402 0.000 1.078 569 L CA 2.110 57.109 54.840 0.264 0.000 0.749 569 L CB -0.712 41.459 42.059 0.187 0.000 0.901 569 L HN 0.207 nan 8.230 nan 0.000 0.433 570 A N -0.770 122.200 122.820 0.250 0.000 1.877 570 A HA -0.212 4.111 4.320 0.005 0.000 0.216 570 A C 2.139 179.857 177.584 0.222 0.000 1.186 570 A CA 1.729 53.899 52.037 0.221 0.000 0.620 570 A CB -0.636 18.439 19.000 0.125 0.000 0.822 570 A HN 0.594 nan 8.150 nan 0.000 0.443 571 E N -1.393 118.910 120.200 0.172 0.000 2.153 571 E HA -0.189 4.164 4.350 0.005 0.000 0.194 571 E C 1.726 178.389 176.600 0.104 0.000 0.988 571 E CA 1.244 57.707 56.400 0.104 0.000 0.811 571 E CB -0.282 29.464 29.700 0.077 0.000 0.746 571 E HN 0.730 nan 8.360 nan 0.000 0.466 572 F N 1.466 121.457 119.950 0.068 0.000 2.102 572 F HA -0.204 4.326 4.527 0.005 0.000 0.298 572 F C 2.249 178.040 175.800 -0.016 0.000 1.105 572 F CA 1.637 59.665 58.000 0.047 0.000 1.239 572 F CB -0.076 38.974 39.000 0.083 0.000 0.991 572 F HN 0.054 nan 8.300 nan 0.000 0.474 573 H N -0.411 118.798 119.070 0.231 0.000 2.457 573 H HA -0.011 4.548 4.556 0.004 0.000 0.294 573 H C 2.283 177.567 175.328 -0.073 0.000 1.064 573 H CA 1.054 57.157 56.048 0.091 0.000 1.330 573 H CB -0.381 29.488 29.762 0.178 0.000 1.395 573 H HN 0.440 nan 8.280 nan 0.000 0.541 574 A N 1.253 124.081 122.820 0.013 0.000 1.854 574 A HA -0.137 4.186 4.320 0.005 0.000 0.214 574 A C 2.456 179.914 177.584 -0.211 0.000 1.192 574 A CA 1.162 53.156 52.037 -0.072 0.000 0.611 574 A CB -0.444 18.529 19.000 -0.045 0.000 0.832 574 A HN 0.252 nan 8.150 nan 0.000 0.442 575 R N -1.685 118.605 120.500 -0.350 0.000 2.091 575 R HA -0.140 4.203 4.340 0.005 0.000 0.238 575 R C 0.725 176.555 176.300 -0.783 0.000 1.136 575 R CA 1.794 57.528 56.100 -0.609 0.000 0.959 575 R CB -0.277 29.515 30.300 -0.847 0.000 0.856 575 R HN 0.641 nan 8.270 nan 0.000 0.437 576 Y N -0.719 119.315 120.300 -0.444 0.000 2.658 576 Y HA 0.328 4.880 4.550 0.004 0.000 0.276 576 Y C 1.610 177.301 175.900 -0.349 0.000 1.167 576 Y CA -0.236 57.575 58.100 -0.481 0.000 1.230 576 Y CB 0.592 38.591 38.460 -0.768 0.000 1.144 576 Y HN 0.171 nan 8.280 nan 0.000 0.529 577 A N 0.387 123.105 122.820 -0.170 0.000 1.917 577 A HA -0.252 4.071 4.320 0.005 0.000 0.219 577 A C 1.860 179.380 177.584 -0.107 0.000 1.182 577 A CA 2.370 54.338 52.037 -0.115 0.000 0.633 577 A CB -0.424 18.516 19.000 -0.100 0.000 0.819 577 A HN 0.355 nan 8.150 nan 0.000 0.448 578 D N -0.055 120.277 120.400 -0.114 0.000 2.149 578 D HA -0.124 4.519 4.640 0.005 0.000 0.198 578 D C 1.953 178.186 176.300 -0.112 0.000 0.990 578 D CA 0.963 54.902 54.000 -0.102 0.000 0.839 578 D CB -0.365 40.374 40.800 -0.101 0.000 0.948 578 D HN 0.475 nan 8.370 nan 0.000 0.460 579 L N -0.092 121.038 121.223 -0.154 0.000 1.994 579 L HA -0.179 4.164 4.340 0.005 0.000 0.208 579 L C 2.372 179.193 176.870 -0.081 0.000 1.071 579 L CA 0.674 55.378 54.840 -0.228 0.000 0.745 579 L CB -0.314 41.441 42.059 -0.507 0.000 0.892 579 L HN 0.049 nan 8.230 nan 0.000 0.431 580 L N -0.603 120.589 121.223 -0.052 0.000 2.131 580 L HA -0.201 4.142 4.340 0.005 0.000 0.210 580 L C 2.326 179.184 176.870 -0.021 0.000 1.092 580 L CA 1.452 56.295 54.840 0.006 0.000 0.759 580 L CB -0.510 41.542 42.059 -0.013 0.000 0.903 580 L HN 0.169 nan 8.230 nan 0.000 0.435 581 L N -1.194 119.997 121.223 -0.053 0.000 2.362 581 L HA -0.158 4.184 4.340 0.005 0.000 0.219 581 L C 2.552 179.402 176.870 -0.033 0.000 1.134 581 L CA 0.655 55.465 54.840 -0.051 0.000 0.807 581 L CB -0.393 41.629 42.059 -0.062 0.000 0.927 581 L HN 0.215 nan 8.230 nan 0.000 0.447 582 R N -0.198 120.285 120.500 -0.028 0.000 2.159 582 R HA -0.214 4.129 4.340 0.005 0.000 0.237 582 R C 1.577 177.862 176.300 -0.025 0.000 1.131 582 R CA 1.804 57.889 56.100 -0.025 0.000 0.982 582 R CB -0.192 30.099 30.300 -0.015 0.000 0.868 582 R HN 0.375 nan 8.270 nan 0.000 0.453 583 D N -0.422 119.976 120.400 -0.003 0.000 2.431 583 D HA 0.029 4.672 4.640 0.005 0.000 0.235 583 D C 1.703 178.017 176.300 0.024 0.000 0.980 583 D CA 0.279 54.285 54.000 0.010 0.000 0.912 583 D CB 0.323 41.151 40.800 0.048 0.000 1.056 583 D HN 0.029 nan 8.370 nan 0.000 0.494 584 L N -0.098 121.134 121.223 0.014 0.000 2.270 584 L HA 0.184 4.527 4.340 0.005 0.000 0.210 584 L C 2.559 179.420 176.870 -0.014 0.000 1.104 584 L CA 0.211 55.054 54.840 0.006 0.000 0.804 584 L CB -0.553 41.488 42.059 -0.030 0.000 0.937 584 L HN 0.005 nan 8.230 nan 0.000 0.450 585 R N 0.982 121.469 120.500 -0.023 0.000 2.140 585 R HA -0.190 4.153 4.340 0.005 0.000 0.250 585 R C 1.183 177.471 176.300 -0.021 0.000 1.150 585 R CA 1.750 57.834 56.100 -0.027 0.000 0.966 585 R CB 0.119 30.404 30.300 -0.026 0.000 0.869 585 R HN 0.348 nan 8.270 nan 0.000 0.445 586 E N -0.283 119.911 120.200 -0.009 0.000 2.624 586 E HA 0.131 4.484 4.350 0.005 0.000 0.210 586 E C -0.424 176.173 176.600 -0.006 0.000 0.997 586 E CA 0.019 56.414 56.400 -0.008 0.000 0.999 586 E CB 0.937 30.640 29.700 0.005 0.000 1.040 586 E HN 0.277 nan 8.360 nan 0.000 0.469 587 R N 0.881 121.377 120.500 -0.006 0.000 2.740 587 R HA 0.449 4.791 4.340 0.005 0.000 0.282 587 R C -2.668 173.579 176.300 -0.088 0.000 0.969 587 R CA -2.062 54.035 56.100 -0.005 0.000 0.918 587 R CB 1.445 31.794 30.300 0.082 0.000 1.175 587 R HN -0.170 nan 8.270 nan 0.000 0.464 588 P HA 0.041 nan 4.420 nan 0.000 0.272 588 P C -1.130 176.054 177.300 -0.193 0.000 1.223 588 P CA -0.262 62.563 63.100 -0.459 0.000 0.784 588 P CB 0.805 31.731 31.700 -1.290 0.000 0.923 589 V N 2.084 121.942 119.914 -0.093 0.000 2.789 589 V HA 0.496 4.619 4.120 0.005 0.000 0.311 589 V C -0.788 175.317 176.094 0.019 0.000 1.073 589 V CA -0.374 61.968 62.300 0.069 0.000 0.921 589 V CB 2.325 34.219 31.823 0.118 0.000 1.009 589 V HN 0.439 nan 8.190 nan 0.000 0.426 590 S N 6.205 121.911 115.700 0.009 0.000 2.509 590 S HA 0.745 5.218 4.470 0.005 0.000 0.297 590 S C -0.703 173.627 174.600 -0.450 0.000 1.118 590 S CA -0.511 57.505 58.200 -0.307 0.000 1.074 590 S CB 1.338 64.279 63.200 -0.430 0.000 1.038 590 S HN 0.625 nan 8.310 nan 0.000 0.498 591 L N 2.078 122.922 121.223 -0.631 0.000 2.331 591 L HA 0.673 5.016 4.340 0.005 0.000 0.275 591 L C -0.860 175.557 176.870 -0.755 0.000 1.022 591 L CA -1.008 53.464 54.840 -0.613 0.000 0.812 591 L CB 1.416 43.210 42.059 -0.441 0.000 1.257 591 L HN 0.283 nan 8.230 nan 0.000 0.435 592 V N 2.949 122.514 119.914 -0.581 0.000 2.304 592 V HA 0.401 4.523 4.120 0.005 0.000 0.278 592 V C -0.075 175.865 176.094 -0.258 0.000 1.018 592 V CA -0.513 61.568 62.300 -0.365 0.000 0.814 592 V CB 1.106 32.806 31.823 -0.206 0.000 1.021 592 V HN 0.685 nan 8.190 nan 0.000 0.440 593 R N 2.949 123.351 120.500 -0.163 0.000 2.407 593 R HA 0.711 5.053 4.340 0.005 0.000 0.303 593 R C 0.404 176.721 176.300 0.030 0.000 0.981 593 R CA -0.460 55.606 56.100 -0.057 0.000 0.905 593 R CB 1.890 32.207 30.300 0.029 0.000 1.099 593 R HN 0.787 nan 8.270 nan 0.000 0.459 594 G N 3.374 112.179 108.800 0.008 0.000 3.418 594 G HA2 0.185 4.148 3.960 0.005 0.000 0.325 594 G HA3 0.185 4.148 3.960 0.005 0.000 0.325 594 G C -1.629 173.278 174.900 0.012 0.000 1.556 594 G CA -1.086 44.028 45.100 0.022 0.000 1.047 594 G HN 0.428 nan 8.290 nan 0.000 0.500 595 P HA -0.065 nan 4.420 nan 0.000 0.221 595 P C 0.079 177.366 177.300 -0.020 0.000 1.145 595 P CA 1.022 64.118 63.100 -0.006 0.000 0.795 595 P CB 0.661 32.354 31.700 -0.013 0.000 0.775 596 D N -0.611 119.781 120.400 -0.012 0.000 2.538 596 D HA 0.281 4.924 4.640 0.005 0.000 0.231 596 D C 1.084 177.382 176.300 -0.004 0.000 1.229 596 D CA 0.305 54.296 54.000 -0.015 0.000 0.828 596 D CB 0.999 41.789 40.800 -0.016 0.000 1.035 596 D HN 0.154 nan 8.370 nan 0.000 0.495 597 G N 2.020 110.821 108.800 0.002 0.000 2.760 597 G HA2 -0.277 3.685 3.960 0.005 0.000 0.246 597 G HA3 -0.277 3.685 3.960 0.005 0.000 0.246 597 G C 0.904 175.810 174.900 0.010 0.000 1.359 597 G CA -0.225 44.879 45.100 0.007 0.000 0.861 597 G HN 0.273 nan 8.290 nan 0.000 0.541 598 I N -1.756 118.820 120.570 0.011 0.000 2.916 598 I HA 0.243 4.415 4.170 0.005 0.000 0.267 598 I C 2.063 178.187 176.117 0.012 0.000 1.263 598 I CA 1.825 63.133 61.300 0.014 0.000 1.471 598 I CB -0.430 37.578 38.000 0.013 0.000 1.089 598 I HN 0.733 nan 8.210 nan 0.000 0.468 599 G N 1.006 109.811 108.800 0.008 0.000 2.712 599 G HA2 0.297 4.259 3.960 0.005 0.000 0.212 599 G HA3 0.297 4.259 3.960 0.005 0.000 0.212 599 G C 0.793 175.697 174.900 0.006 0.000 1.142 599 G CA 0.402 45.506 45.100 0.007 0.000 0.789 599 G HN 0.575 nan 8.290 nan 0.000 0.535 600 G N -0.368 108.437 108.800 0.007 0.000 2.736 600 G HA2 0.551 4.514 3.960 0.005 0.000 0.229 600 G HA3 0.551 4.514 3.960 0.005 0.000 0.229 600 G C -0.754 174.155 174.900 0.015 0.000 1.380 600 G CA -0.472 44.632 45.100 0.007 0.000 1.040 600 G HN 0.198 nan 8.290 nan 0.000 0.568 601 E N -1.264 118.947 120.200 0.018 0.000 2.254 601 E HA 0.637 4.990 4.350 0.005 0.000 0.261 601 E C -0.407 176.225 176.600 0.052 0.000 1.051 601 E CA -0.404 56.015 56.400 0.032 0.000 0.902 601 E CB 1.680 31.397 29.700 0.027 0.000 1.168 601 E HN 0.249 nan 8.360 nan 0.000 0.423 602 L N 1.293 122.563 121.223 0.078 0.000 2.346 602 L HA 0.502 4.845 4.340 0.005 0.000 0.274 602 L C -0.939 176.052 176.870 0.200 0.000 1.007 602 L CA -1.010 53.896 54.840 0.109 0.000 0.818 602 L CB 1.004 43.115 42.059 0.086 0.000 1.284 602 L HN 0.394 nan 8.230 nan 0.000 0.424 603 F N 3.110 123.064 119.950 0.008 0.000 2.402 603 F HA 0.404 4.934 4.527 0.005 0.000 0.355 603 F C -0.888 174.925 175.800 0.021 0.000 1.123 603 F CA -1.516 56.496 58.000 0.020 0.000 1.021 603 F CB 1.044 40.038 39.000 -0.010 0.000 1.160 603 F HN 0.194 nan 8.300 nan 0.000 0.451 604 F N 7.059 126.880 119.950 -0.215 0.000 2.375 604 F HA 0.360 4.889 4.527 0.004 0.000 0.362 604 F C -0.229 175.176 175.800 -0.659 0.000 1.129 604 F CA -0.152 57.618 58.000 -0.384 0.000 1.154 604 F CB 0.378 39.253 39.000 -0.210 0.000 1.205 604 F HN 0.596 nan 8.300 nan 0.000 0.513 605 Q N 5.879 125.033 119.800 -1.076 0.000 2.293 605 Q HA 0.318 4.660 4.340 0.005 0.000 0.261 605 Q C -0.206 175.429 176.000 -0.609 0.000 0.960 605 Q CA -0.554 54.713 55.803 -0.892 0.000 0.882 605 Q CB 1.669 29.811 28.738 -0.993 0.000 1.275 605 Q HN 0.801 nan 8.270 nan 0.000 0.445 606 K N 1.587 121.764 120.400 -0.373 0.000 2.329 606 K HA 0.143 4.466 4.320 0.005 0.000 0.198 606 K C -0.296 176.021 176.600 -0.473 0.000 1.085 606 K CA 0.329 56.368 56.287 -0.413 0.000 0.961 606 K CB 0.616 32.836 32.500 -0.465 0.000 0.971 606 K HN 0.608 nan 8.250 nan 0.000 0.502 607 H N -0.862 118.187 119.070 -0.035 0.000 2.731 607 H HA 0.669 5.227 4.556 0.004 0.000 0.368 607 H C -1.248 174.096 175.328 0.026 0.000 1.168 607 H CA -1.049 55.008 56.048 0.014 0.000 1.181 607 H CB 2.161 31.961 29.762 0.063 0.000 1.743 607 H HN 0.108 nan 8.280 nan 0.000 0.547 608 A N 0.532 123.453 122.820 0.168 0.000 2.488 608 A HA 0.632 4.955 4.320 0.005 0.000 0.295 608 A C 0.336 177.979 177.584 0.098 0.000 1.045 608 A CA -0.059 52.049 52.037 0.119 0.000 0.703 608 A CB 1.017 20.062 19.000 0.075 0.000 1.271 608 A HN 0.832 nan 8.150 nan 0.000 0.400 609 A N 2.076 124.949 122.820 0.088 0.000 1.874 609 A HA 0.270 4.592 4.320 0.005 0.000 0.214 609 A C 1.109 178.723 177.584 0.050 0.000 1.189 609 A CA 0.873 52.949 52.037 0.064 0.000 0.615 609 A CB 0.038 19.072 19.000 0.056 0.000 0.830 609 A HN 0.708 nan 8.150 nan 0.000 0.443 610 R N -0.695 119.835 120.500 0.050 0.000 2.480 610 R HA 0.652 4.995 4.340 0.005 0.000 0.306 610 R C -1.798 174.528 176.300 0.042 0.000 0.958 610 R CA -0.353 55.771 56.100 0.040 0.000 0.861 610 R CB 1.611 31.932 30.300 0.034 0.000 1.171 610 R HN 0.247 nan 8.270 nan 0.000 0.445 611 L N 2.574 123.818 121.223 0.035 0.000 2.341 611 L HA 0.402 4.745 4.340 0.005 0.000 0.278 611 L C 0.553 177.441 176.870 0.029 0.000 1.005 611 L CA -0.619 54.241 54.840 0.034 0.000 0.818 611 L CB 1.903 43.980 42.059 0.029 0.000 1.259 611 L HN 0.367 nan 8.230 nan 0.000 0.418 612 K N 3.012 123.431 120.400 0.032 0.000 2.570 612 K HA 0.405 4.728 4.320 0.005 0.000 0.210 612 K C -0.428 176.189 176.600 0.028 0.000 1.048 612 K CA 0.166 56.470 56.287 0.028 0.000 1.167 612 K CB -0.221 32.298 32.500 0.031 0.000 0.892 612 K HN 0.428 nan 8.250 nan 0.000 0.480 613 I N 2.488 123.074 120.570 0.027 0.000 2.347 613 I HA 0.265 4.438 4.170 0.005 0.000 0.283 613 I C -2.248 173.879 176.117 0.017 0.000 1.058 613 I CA -2.525 58.790 61.300 0.026 0.000 1.202 613 I CB 1.287 39.306 38.000 0.031 0.000 1.386 613 I HN -0.081 nan 8.210 nan 0.000 0.475 614 P HA 0.082 nan 4.420 nan 0.000 0.263 614 P C 0.947 178.249 177.300 0.003 0.000 1.195 614 P CA 0.739 63.843 63.100 0.008 0.000 0.762 614 P CB 0.704 32.409 31.700 0.007 0.000 0.799 615 G N 3.326 112.126 108.800 -0.000 0.000 2.234 615 G HA2 -0.262 3.700 3.960 0.005 0.000 0.235 615 G HA3 -0.262 3.700 3.960 0.005 0.000 0.235 615 G C 0.300 175.195 174.900 -0.008 0.000 0.997 615 G CA -0.262 44.835 45.100 -0.006 0.000 0.623 615 G HN 0.602 nan 8.290 nan 0.000 0.514 616 I N 1.843 122.412 120.570 -0.002 0.000 2.813 616 I HA 0.401 4.574 4.170 0.005 0.000 0.287 616 I C 0.414 176.527 176.117 -0.006 0.000 1.196 616 I CA -0.295 61.004 61.300 -0.002 0.000 1.421 616 I CB 0.866 38.871 38.000 0.009 0.000 1.365 616 I HN -0.008 nan 8.210 nan 0.000 0.591 617 V N 7.513 127.418 119.914 -0.015 0.000 2.398 617 V HA 0.275 4.398 4.120 0.005 0.000 0.286 617 V C -0.275 175.807 176.094 -0.020 0.000 1.026 617 V CA -0.562 61.727 62.300 -0.018 0.000 0.868 617 V CB 1.439 33.245 31.823 -0.028 0.000 0.982 617 V HN 0.677 nan 8.190 nan 0.000 0.443 618 Q N 4.438 124.232 119.800 -0.010 0.000 2.303 618 Q HA 0.548 4.891 4.340 0.005 0.000 0.257 618 Q C -0.686 175.309 176.000 -0.008 0.000 0.941 618 Q CA -0.356 55.445 55.803 -0.002 0.000 0.931 618 Q CB 1.811 30.557 28.738 0.014 0.000 1.215 618 Q HN 0.605 nan 8.270 nan 0.000 0.437 619 L N 0.827 122.039 121.223 -0.019 0.000 2.475 619 L HA 0.204 4.547 4.340 0.005 0.000 0.253 619 L C 0.595 177.468 176.870 0.005 0.000 1.198 619 L CA -0.706 54.118 54.840 -0.027 0.000 0.814 619 L CB 0.326 42.340 42.059 -0.076 0.000 1.134 619 L HN 0.571 nan 8.230 nan 0.000 0.478 620 D N 0.993 121.397 120.400 0.007 0.000 2.434 620 D HA 0.034 4.677 4.640 0.005 0.000 0.252 620 D C -1.736 174.592 176.300 0.047 0.000 1.185 620 D CA -1.372 52.643 54.000 0.025 0.000 0.886 620 D CB 1.552 42.366 40.800 0.024 0.000 1.148 620 D HN 0.176 nan 8.370 nan 0.000 0.483 621 P HA -0.102 nan 4.420 nan 0.000 0.219 621 P C 0.882 178.225 177.300 0.072 0.000 1.146 621 P CA 1.167 64.308 63.100 0.069 0.000 0.808 621 P CB 0.156 31.883 31.700 0.046 0.000 0.779 622 A N -0.773 122.082 122.820 0.058 0.000 2.131 622 A HA -0.151 4.172 4.320 0.005 0.000 0.220 622 A C 1.995 179.630 177.584 0.084 0.000 1.158 622 A CA 1.167 53.240 52.037 0.060 0.000 0.665 622 A CB -1.514 17.515 19.000 0.048 0.000 0.795 622 A HN 0.188 nan 8.150 nan 0.000 0.460 623 L N -1.441 119.842 121.223 0.099 0.000 2.291 623 L HA 0.011 4.354 4.340 0.005 0.000 0.214 623 L C 0.331 177.314 176.870 0.187 0.000 1.120 623 L CA 0.766 55.686 54.840 0.134 0.000 0.799 623 L CB 0.031 42.153 42.059 0.105 0.000 0.925 623 L HN 0.235 nan 8.230 nan 0.000 0.446 624 D N -1.058 119.455 120.400 0.189 0.000 2.823 624 D HA 0.214 4.857 4.640 0.005 0.000 0.255 624 D C -2.557 173.861 176.300 0.197 0.000 1.257 624 D CA -1.556 52.592 54.000 0.246 0.000 0.803 624 D CB 1.005 42.032 40.800 0.378 0.000 1.384 624 D HN -0.200 nan 8.370 nan 0.000 0.541 625 P HA 0.280 nan 4.420 nan 0.000 0.265 625 P C 0.966 178.211 177.300 -0.092 0.000 1.187 625 P CA 0.725 63.838 63.100 0.021 0.000 0.766 625 P CB 0.810 32.520 31.700 0.017 0.000 0.820 626 G N 0.360 109.050 108.800 -0.184 0.000 2.157 626 G HA2 -0.164 3.799 3.960 0.005 0.000 0.248 626 G HA3 -0.164 3.799 3.960 0.005 0.000 0.248 626 G C 0.048 174.541 174.900 -0.678 0.000 0.979 626 G CA -0.312 44.550 45.100 -0.395 0.000 0.650 626 G HN 0.699 nan 8.290 nan 0.000 0.529 627 H N -0.432 118.547 119.070 -0.152 0.000 2.928 627 H HA 0.470 5.028 4.556 0.004 0.000 0.371 627 H C -2.448 172.754 175.328 -0.211 0.000 1.186 627 H CA -1.516 54.343 56.048 -0.315 0.000 1.134 627 H CB 1.548 30.836 29.762 -0.790 0.000 1.824 627 H HN 0.079 nan 8.280 nan 0.000 0.554 628 P HA 0.120 nan 4.420 nan 0.000 0.274 628 P C -2.514 174.871 177.300 0.141 0.000 1.260 628 P CA -1.188 61.949 63.100 0.062 0.000 0.793 628 P CB -0.327 31.437 31.700 0.105 0.000 1.048 629 P HA 0.053 nan 4.420 nan 0.000 0.266 629 P C -0.158 177.252 177.300 0.185 0.000 1.195 629 P CA 0.470 63.655 63.100 0.141 0.000 0.768 629 P CB 0.265 32.009 31.700 0.075 0.000 0.838 630 L N 2.347 123.657 121.223 0.145 0.000 2.470 630 L HA 0.269 4.612 4.340 0.005 0.000 0.243 630 L C 0.527 177.368 176.870 -0.047 0.000 1.227 630 L CA -0.210 54.637 54.840 0.011 0.000 0.824 630 L CB -0.045 41.962 42.059 -0.085 0.000 1.175 630 L HN 0.190 nan 8.230 nan 0.000 0.503 631 L N 0.411 121.570 121.223 -0.105 0.000 2.341 631 L HA 0.589 4.932 4.340 0.005 0.000 0.267 631 L C -0.658 176.150 176.870 -0.103 0.000 1.009 631 L CA -0.543 54.249 54.840 -0.080 0.000 0.819 631 L CB 1.795 43.818 42.059 -0.060 0.000 1.323 631 L HN 0.505 nan 8.230 nan 0.000 0.425 632 Q N 2.136 121.894 119.800 -0.069 0.000 2.284 632 Q HA 0.564 4.906 4.340 0.005 0.000 0.269 632 Q C -1.906 174.070 176.000 -0.040 0.000 1.026 632 Q CA -0.484 55.278 55.803 -0.069 0.000 0.831 632 Q CB 2.675 31.361 28.738 -0.087 0.000 1.322 632 Q HN 0.626 nan 8.270 nan 0.000 0.419 633 I N 4.256 124.803 120.570 -0.037 0.000 2.355 633 I HA 0.400 4.573 4.170 0.005 0.000 0.288 633 I C 0.331 176.414 176.117 -0.058 0.000 0.999 633 I CA -0.429 60.842 61.300 -0.049 0.000 1.163 633 I CB 1.324 39.277 38.000 -0.079 0.000 1.316 633 I HN 0.667 nan 8.210 nan 0.000 0.454 634 R N 3.468 123.937 120.500 -0.050 0.000 2.508 634 R HA 0.229 4.572 4.340 0.005 0.000 0.300 634 R C -0.130 176.141 176.300 -0.048 0.000 0.970 634 R CA -0.125 55.947 56.100 -0.046 0.000 1.102 634 R CB 0.596 30.875 30.300 -0.036 0.000 1.246 634 R HN 0.678 nan 8.270 nan 0.000 0.539 635 S N -1.725 113.942 115.700 -0.055 0.000 2.596 635 S HA 0.577 5.050 4.470 0.005 0.000 0.270 635 S C 0.589 175.152 174.600 -0.061 0.000 1.155 635 S CA -0.487 57.681 58.200 -0.053 0.000 0.827 635 S CB 1.783 64.960 63.200 -0.039 0.000 1.130 635 S HN -0.022 nan 8.310 nan 0.000 0.467 636 A N 0.905 123.691 122.820 -0.057 0.000 1.933 636 A HA -0.010 4.313 4.320 0.005 0.000 0.218 636 A C 1.762 179.323 177.584 -0.038 0.000 1.175 636 A CA 1.932 53.936 52.037 -0.055 0.000 0.628 636 A CB -1.208 17.757 19.000 -0.058 0.000 0.814 636 A HN 0.906 nan 8.150 nan 0.000 0.444 637 E N 0.234 120.416 120.200 -0.031 0.000 2.077 637 E HA -0.058 4.294 4.350 0.005 0.000 0.193 637 E C 2.225 178.817 176.600 -0.014 0.000 0.989 637 E CA 1.405 57.794 56.400 -0.018 0.000 0.800 637 E CB -0.437 29.254 29.700 -0.016 0.000 0.746 637 E HN 0.591 nan 8.360 nan 0.000 0.452 638 A N 0.691 123.497 122.820 -0.024 0.000 1.898 638 A HA -0.131 4.192 4.320 0.005 0.000 0.216 638 A C 2.163 179.731 177.584 -0.026 0.000 1.181 638 A CA 1.138 53.164 52.037 -0.019 0.000 0.620 638 A CB -0.641 18.343 19.000 -0.028 0.000 0.819 638 A HN 0.244 nan 8.150 nan 0.000 0.442 639 L N 0.030 121.209 121.223 -0.072 0.000 1.989 639 L HA -0.131 4.212 4.340 0.005 0.000 0.211 639 L C 2.418 179.266 176.870 -0.037 0.000 1.071 639 L CA 2.113 56.866 54.840 -0.144 0.000 0.749 639 L CB -0.550 41.402 42.059 -0.177 0.000 0.890 639 L HN 0.163 nan 8.230 nan 0.000 0.431 640 V N -0.007 119.911 119.914 0.006 0.000 2.427 640 V HA -0.182 3.941 4.120 0.005 0.000 0.248 640 V C 2.617 178.737 176.094 0.044 0.000 1.051 640 V CA 1.626 63.953 62.300 0.045 0.000 1.048 640 V CB -1.627 30.223 31.823 0.045 0.000 0.666 640 V HN 0.644 nan 8.190 nan 0.000 0.456 641 G N -0.179 108.641 108.800 0.032 0.000 2.442 641 G HA2 -0.239 3.724 3.960 0.005 0.000 0.219 641 G HA3 -0.239 3.724 3.960 0.005 0.000 0.219 641 G C 1.756 176.689 174.900 0.056 0.000 1.141 641 G CA 1.112 46.235 45.100 0.037 0.000 0.763 641 G HN 0.609 nan 8.290 nan 0.000 0.554 642 A N 0.118 122.990 122.820 0.085 0.000 1.902 642 A HA 0.080 4.403 4.320 0.005 0.000 0.217 642 A C 2.608 180.252 177.584 0.100 0.000 1.181 642 A CA 1.808 53.926 52.037 0.134 0.000 0.623 642 A CB -0.607 18.584 19.000 0.318 0.000 0.818 642 A HN 0.264 nan 8.150 nan 0.000 0.443 643 V N 0.337 120.309 119.914 0.097 0.000 2.343 643 V HA -0.294 3.828 4.120 0.005 0.000 0.247 643 V C 2.764 178.878 176.094 0.033 0.000 1.051 643 V CA 2.345 64.659 62.300 0.024 0.000 1.036 643 V CB -0.841 30.972 31.823 -0.016 0.000 0.654 643 V HN 0.776 nan 8.190 nan 0.000 0.451 644 Q N -0.008 119.819 119.800 0.046 0.000 2.181 644 Q HA -0.185 4.157 4.340 0.005 0.000 0.205 644 Q C 1.666 177.692 176.000 0.043 0.000 0.980 644 Q CA 1.816 57.648 55.803 0.048 0.000 0.862 644 Q CB -0.292 28.474 28.738 0.046 0.000 0.905 644 Q HN 0.472 nan 8.270 nan 0.000 0.429 645 M N -1.020 118.603 119.600 0.038 0.000 2.530 645 M HA 0.319 4.802 4.480 0.005 0.000 0.231 645 M C 0.821 177.136 176.300 0.025 0.000 1.180 645 M CA 0.770 56.092 55.300 0.035 0.000 0.985 645 M CB -0.054 32.570 32.600 0.039 0.000 1.623 645 M HN 0.472 nan 8.290 nan 0.000 0.475 646 G N -0.119 108.689 108.800 0.013 0.000 2.194 646 G HA2 -0.195 3.768 3.960 0.005 0.000 0.236 646 G HA3 -0.195 3.768 3.960 0.005 0.000 0.236 646 G C 0.269 175.140 174.900 -0.048 0.000 0.987 646 G CA 0.107 45.205 45.100 -0.003 0.000 0.635 646 G HN 0.441 nan 8.290 nan 0.000 0.520 647 S N -0.075 115.571 115.700 -0.090 0.000 2.549 647 S HA 0.515 4.988 4.470 0.005 0.000 0.286 647 S C 1.497 175.948 174.600 -0.249 0.000 1.314 647 S CA 0.502 58.555 58.200 -0.245 0.000 1.062 647 S CB 1.051 64.045 63.200 -0.343 0.000 0.865 647 S HN 0.353 nan 8.310 nan 0.000 0.498 648 I N 1.115 121.513 120.570 -0.286 0.000 4.033 648 I HA 0.199 4.371 4.170 0.005 0.000 0.296 648 I C 0.565 176.598 176.117 -0.140 0.000 1.210 648 I CA 0.302 61.521 61.300 -0.134 0.000 1.341 648 I CB 0.341 38.314 38.000 -0.045 0.000 1.369 648 I HN 0.494 nan 8.210 nan 0.000 0.453 649 E N 0.804 120.836 120.200 -0.281 0.000 2.244 649 E HA 0.549 4.902 4.350 0.005 0.000 0.266 649 E C -1.550 174.791 176.600 -0.433 0.000 0.914 649 E CA -0.667 55.667 56.400 -0.110 0.000 0.794 649 E CB 2.438 32.237 29.700 0.165 0.000 1.210 649 E HN -0.110 nan 8.360 nan 0.000 0.414 650 F N 0.958 121.079 119.950 0.284 0.000 2.507 650 F HA 0.332 4.861 4.527 0.004 0.000 0.328 650 F C -0.070 175.955 175.800 0.375 0.000 1.136 650 F CA -0.591 57.550 58.000 0.236 0.000 0.930 650 F CB 1.414 40.510 39.000 0.160 0.000 1.166 650 F HN 0.310 nan 8.300 nan 0.000 0.436 651 H N 1.043 120.217 119.070 0.174 0.000 2.529 651 H HA 0.521 5.079 4.556 0.004 0.000 0.348 651 H C -0.453 175.005 175.328 0.218 0.000 1.079 651 H CA -1.008 55.155 56.048 0.193 0.000 1.198 651 H CB 2.248 32.132 29.762 0.203 0.000 1.521 651 H HN 0.606 nan 8.280 nan 0.000 0.514 652 T N -0.422 114.333 114.554 0.334 0.000 2.945 652 T HA 0.231 4.583 4.350 0.005 0.000 0.286 652 T C -0.103 174.853 174.700 0.427 0.000 1.025 652 T CA -0.943 61.358 62.100 0.335 0.000 1.039 652 T CB 1.366 70.374 68.868 0.233 0.000 1.068 652 T HN 0.327 nan 8.240 nan 0.000 0.497 653 W N 1.181 122.577 121.300 0.160 0.000 2.126 653 W HA 0.338 5.002 4.660 0.006 0.000 0.346 653 W C 0.987 177.647 176.519 0.236 0.000 1.279 653 W CA -0.818 56.656 57.345 0.216 0.000 1.259 653 W CB -0.161 29.438 29.460 0.232 0.000 1.133 653 W HN 0.623 nan 8.180 nan 0.000 0.592 654 N N 1.444 120.461 118.700 0.529 0.000 2.375 654 N HA 0.298 5.041 4.740 0.005 0.000 0.220 654 N C -0.558 175.105 175.510 0.255 0.000 1.170 654 N CA 0.159 53.409 53.050 0.333 0.000 0.833 654 N CB -0.082 38.564 38.487 0.265 0.000 1.069 654 N HN 0.332 nan 8.380 nan 0.000 0.479 655 A N -0.986 122.077 122.820 0.406 0.000 2.572 655 A HA 0.757 5.080 4.320 0.005 0.000 0.295 655 A C -0.454 177.279 177.584 0.248 0.000 1.072 655 A CA -0.525 51.684 52.037 0.286 0.000 0.691 655 A CB 1.282 20.550 19.000 0.448 0.000 1.291 655 A HN 0.051 nan 8.150 nan 0.000 0.404 656 S N 0.554 116.340 115.700 0.143 0.000 2.664 656 S HA 0.446 4.918 4.470 0.005 0.000 0.304 656 S C 1.034 175.670 174.600 0.060 0.000 1.099 656 S CA -0.717 57.533 58.200 0.085 0.000 1.003 656 S CB 1.185 64.422 63.200 0.061 0.000 1.092 656 S HN 0.604 nan 8.310 nan 0.000 0.525 657 L N 1.411 122.645 121.223 0.017 0.000 2.263 657 L HA -0.186 4.157 4.340 0.005 0.000 0.216 657 L C 2.537 179.420 176.870 0.021 0.000 1.111 657 L CA 1.787 56.629 54.840 0.003 0.000 0.773 657 L CB -1.925 40.123 42.059 -0.018 0.000 0.906 657 L HN 0.898 nan 8.230 nan 0.000 0.439 658 A N -0.511 122.324 122.820 0.026 0.000 1.948 658 A HA -0.189 4.134 4.320 0.005 0.000 0.220 658 A C 1.195 178.799 177.584 0.034 0.000 1.177 658 A CA 1.740 53.791 52.037 0.024 0.000 0.636 658 A CB -0.227 18.785 19.000 0.020 0.000 0.815 658 A HN 0.530 nan 8.150 nan 0.000 0.449 659 N N -1.198 117.533 118.700 0.053 0.000 2.976 659 N HA 0.187 4.930 4.740 0.005 0.000 0.249 659 N C -0.392 175.195 175.510 0.127 0.000 1.258 659 N CA -0.263 52.830 53.050 0.073 0.000 0.864 659 N CB 0.526 39.041 38.487 0.045 0.000 1.551 659 N HN 0.109 nan 8.380 nan 0.000 0.607 660 L N 1.288 122.623 121.223 0.186 0.000 2.610 660 L HA 0.126 4.469 4.340 0.005 0.000 0.232 660 L C 0.934 178.138 176.870 0.556 0.000 1.149 660 L CA 0.610 55.662 54.840 0.353 0.000 0.872 660 L CB 0.169 42.400 42.059 0.286 0.000 0.992 660 L HN 0.326 nan 8.230 nan 0.000 0.447 661 E N -0.026 120.387 120.200 0.356 0.000 2.498 661 E HA 0.165 4.518 4.350 0.005 0.000 0.203 661 E C 0.111 176.765 176.600 0.089 0.000 1.013 661 E CA 0.167 56.806 56.400 0.398 0.000 0.927 661 E CB 0.542 30.403 29.700 0.268 0.000 1.012 661 E HN 0.175 nan 8.360 nan 0.000 0.482 662 R N 1.174 121.643 120.500 -0.053 0.000 2.472 662 R HA 0.364 4.707 4.340 0.005 0.000 0.294 662 R C -2.720 173.406 176.300 -0.289 0.000 1.243 662 R CA -2.229 53.759 56.100 -0.187 0.000 1.023 662 R CB 1.145 31.404 30.300 -0.069 0.000 1.157 662 R HN -0.108 nan 8.270 nan 0.000 0.530 663 P HA -0.049 nan 4.420 nan 0.000 0.265 663 P C 0.153 177.344 177.300 -0.182 0.000 1.187 663 P CA 0.282 63.063 63.100 -0.531 0.000 0.766 663 P CB 0.620 31.860 31.700 -0.766 0.000 0.820 664 D N 2.055 122.409 120.400 -0.076 0.000 2.424 664 D HA 0.120 4.763 4.640 0.005 0.000 0.220 664 D C 0.310 176.607 176.300 -0.006 0.000 1.150 664 D CA -0.274 53.716 54.000 -0.016 0.000 0.831 664 D CB 0.026 40.837 40.800 0.019 0.000 0.981 664 D HN 0.424 nan 8.370 nan 0.000 0.500 665 R N -1.409 119.089 120.500 -0.004 0.000 3.033 665 R HA 0.478 4.821 4.340 0.005 0.000 0.284 665 R C -1.807 174.548 176.300 0.091 0.000 0.997 665 R CA -1.146 54.951 56.100 -0.004 0.000 0.851 665 R CB 0.146 30.459 30.300 0.021 0.000 1.297 665 R HN -0.010 nan 8.270 nan 0.000 0.518 666 F N -0.553 119.405 119.950 0.014 0.000 2.613 666 F HA 0.863 5.393 4.527 0.004 0.000 0.314 666 F C -1.582 174.248 175.800 0.050 0.000 1.075 666 F CA -1.253 56.771 58.000 0.040 0.000 0.945 666 F CB 1.844 40.874 39.000 0.050 0.000 1.310 666 F HN 0.258 nan 8.300 nan 0.000 0.467 667 V N 3.006 123.086 119.914 0.277 0.000 2.735 667 V HA 0.528 4.651 4.120 0.005 0.000 0.310 667 V C -0.632 175.582 176.094 0.199 0.000 1.061 667 V CA -0.874 61.496 62.300 0.118 0.000 0.913 667 V CB 1.989 33.830 31.823 0.029 0.000 1.005 667 V HN 0.789 nan 8.190 nan 0.000 0.428 668 L N 3.339 124.639 121.223 0.129 0.000 2.319 668 L HA 0.554 4.896 4.340 0.005 0.000 0.281 668 L C -1.079 175.832 176.870 0.068 0.000 1.005 668 L CA -0.392 54.515 54.840 0.112 0.000 0.828 668 L CB 1.794 43.932 42.059 0.132 0.000 1.227 668 L HN 0.656 nan 8.230 nan 0.000 0.415 669 D N 4.693 125.101 120.400 0.013 0.000 2.414 669 D HA 0.323 4.966 4.640 0.005 0.000 0.232 669 D C -0.574 175.752 176.300 0.043 0.000 1.070 669 D CA -0.278 53.776 54.000 0.090 0.000 0.839 669 D CB 1.030 41.835 40.800 0.008 0.000 1.079 669 D HN 0.302 nan 8.370 nan 0.000 0.521 670 L N 3.726 125.020 121.223 0.118 0.000 2.325 670 L HA 0.295 4.638 4.340 0.005 0.000 0.284 670 L C -0.086 176.846 176.870 0.102 0.000 1.089 670 L CA -0.218 54.674 54.840 0.086 0.000 0.836 670 L CB 0.547 42.669 42.059 0.106 0.000 1.184 670 L HN 0.320 nan 8.230 nan 0.000 0.444 671 D N 6.072 126.532 120.400 0.101 0.000 2.392 671 D HA 0.340 4.982 4.640 0.005 0.000 0.228 671 D C -2.287 174.106 176.300 0.156 0.000 1.074 671 D CA -1.054 53.038 54.000 0.154 0.000 0.838 671 D CB 2.087 43.024 40.800 0.229 0.000 1.067 671 D HN 0.252 nan 8.370 nan 0.000 0.511 672 P HA 0.145 nan 4.420 nan 0.000 0.283 672 P C -0.308 177.038 177.300 0.078 0.000 1.278 672 P CA -0.637 62.511 63.100 0.080 0.000 0.834 672 P CB 1.704 33.440 31.700 0.061 0.000 1.150 673 D N 1.547 121.978 120.400 0.051 0.000 2.425 673 D HA 0.023 4.666 4.640 0.005 0.000 0.247 673 D C -1.043 175.285 176.300 0.045 0.000 1.147 673 D CA -1.765 52.260 54.000 0.041 0.000 0.879 673 D CB 0.737 41.550 40.800 0.021 0.000 1.179 673 D HN 0.175 nan 8.370 nan 0.000 0.456 674 P HA -0.152 nan 4.420 nan 0.000 0.217 674 P C 0.469 177.793 177.300 0.039 0.000 1.148 674 P CA 0.986 64.113 63.100 0.044 0.000 0.828 674 P CB 0.138 31.858 31.700 0.033 0.000 0.783 675 A N -0.979 121.859 122.820 0.030 0.000 2.640 675 A HA 0.308 4.631 4.320 0.005 0.000 0.282 675 A C 0.362 177.961 177.584 0.025 0.000 1.357 675 A CA -0.299 51.753 52.037 0.025 0.000 0.946 675 A CB -0.889 18.120 19.000 0.015 0.000 1.065 675 A HN 0.136 nan 8.150 nan 0.000 0.541 676 L N 0.647 121.890 121.223 0.034 0.000 2.309 676 L HA 0.575 4.918 4.340 0.005 0.000 0.282 676 L C -2.474 174.427 176.870 0.051 0.000 1.036 676 L CA -1.998 52.857 54.840 0.025 0.000 0.806 676 L CB 1.097 43.161 42.059 0.009 0.000 1.220 676 L HN 0.015 nan 8.230 nan 0.000 0.429 677 P HA -0.079 nan 4.420 nan 0.000 0.266 677 P C 0.315 177.677 177.300 0.104 0.000 1.195 677 P CA 0.069 63.212 63.100 0.071 0.000 0.768 677 P CB 0.334 32.054 31.700 0.032 0.000 0.838 678 W N 4.543 125.829 121.300 -0.023 0.000 2.342 678 W HA -0.215 4.447 4.660 0.004 0.000 0.297 678 W C 1.492 177.999 176.519 -0.020 0.000 1.213 678 W CA 1.293 58.624 57.345 -0.023 0.000 1.251 678 W CB -0.065 29.378 29.460 -0.029 0.000 1.136 678 W HN 0.411 nan 8.180 nan 0.000 0.526 679 K N 0.519 120.873 120.400 -0.077 0.000 2.211 679 K HA -0.227 4.096 4.320 0.005 0.000 0.204 679 K C 2.102 178.556 176.600 -0.244 0.000 1.047 679 K CA 1.232 57.412 56.287 -0.178 0.000 0.935 679 K CB -0.161 32.309 32.500 -0.049 0.000 0.728 679 K HN -0.042 nan 8.250 nan 0.000 0.452 680 R N 0.201 120.582 120.500 -0.199 0.000 2.096 680 R HA -0.129 4.214 4.340 0.005 0.000 0.235 680 R C 2.170 178.301 176.300 -0.281 0.000 1.127 680 R CA 1.308 57.288 56.100 -0.201 0.000 0.968 680 R CB -0.552 29.661 30.300 -0.144 0.000 0.861 680 R HN 0.316 nan 8.270 nan 0.000 0.440 681 M N 0.746 120.103 119.600 -0.405 0.000 2.175 681 M HA -0.054 4.429 4.480 0.005 0.000 0.264 681 M C 1.923 177.929 176.300 -0.491 0.000 1.063 681 M CA 1.505 56.518 55.300 -0.479 0.000 1.119 681 M CB -0.327 31.829 32.600 -0.740 0.000 1.377 681 M HN 0.022 nan 8.290 nan 0.000 0.415 682 L N -0.558 120.292 121.223 -0.622 0.000 2.027 682 L HA -0.195 4.148 4.340 0.005 0.000 0.206 682 L C 2.251 179.006 176.870 -0.193 0.000 1.074 682 L CA 1.565 56.170 54.840 -0.392 0.000 0.745 682 L CB -1.005 40.837 42.059 -0.361 0.000 0.898 682 L HN 0.352 nan 8.230 nan 0.000 0.433 683 E N 0.370 120.463 120.200 -0.178 0.000 2.110 683 E HA -0.192 4.161 4.350 0.005 0.000 0.193 683 E C 2.299 178.871 176.600 -0.046 0.000 0.988 683 E CA 1.110 57.452 56.400 -0.096 0.000 0.804 683 E CB -0.177 29.462 29.700 -0.102 0.000 0.745 683 E HN 0.501 nan 8.360 nan 0.000 0.458 684 A N 0.932 123.699 122.820 -0.089 0.000 1.930 684 A HA -0.133 4.190 4.320 0.005 0.000 0.217 684 A C 2.339 180.033 177.584 0.183 0.000 1.175 684 A CA 1.602 53.662 52.037 0.038 0.000 0.627 684 A CB -0.649 18.262 19.000 -0.148 0.000 0.815 684 A HN 0.148 nan 8.150 nan 0.000 0.443 685 T N -0.100 114.479 114.554 0.041 0.000 2.777 685 T HA -0.124 4.229 4.350 0.005 0.000 0.266 685 T C 2.086 176.818 174.700 0.053 0.000 1.040 685 T CA 1.380 63.509 62.100 0.049 0.000 1.141 685 T CB -0.209 68.656 68.868 -0.003 0.000 0.868 685 T HN 0.430 nan 8.240 nan 0.000 0.444 686 Q N 0.817 120.636 119.800 0.032 0.000 2.084 686 Q HA 0.017 4.360 4.340 0.005 0.000 0.202 686 Q C 2.487 178.518 176.000 0.051 0.000 0.978 686 Q CA 1.139 56.962 55.803 0.033 0.000 0.844 686 Q CB -0.614 28.135 28.738 0.017 0.000 0.898 686 Q HN 0.499 nan 8.270 nan 0.000 0.426 687 L N 0.271 121.550 121.223 0.093 0.000 2.093 687 L HA -0.150 4.193 4.340 0.005 0.000 0.208 687 L C 2.463 179.365 176.870 0.054 0.000 1.085 687 L CA 0.884 55.790 54.840 0.110 0.000 0.755 687 L CB -0.346 41.855 42.059 0.236 0.000 0.904 687 L HN 0.091 nan 8.230 nan 0.000 0.435 688 S N 0.071 115.805 115.700 0.058 0.000 2.368 688 S HA -0.096 4.377 4.470 0.005 0.000 0.224 688 S C 1.974 176.566 174.600 -0.014 0.000 1.029 688 S CA 1.084 59.268 58.200 -0.027 0.000 0.988 688 S CB -0.248 62.956 63.200 0.005 0.000 0.838 688 S HN 0.279 nan 8.310 nan 0.000 0.462 689 L N 1.063 122.289 121.223 0.006 0.000 2.083 689 L HA -0.109 4.234 4.340 0.005 0.000 0.209 689 L C 2.636 179.499 176.870 -0.012 0.000 1.083 689 L CA 1.089 55.924 54.840 -0.009 0.000 0.752 689 L CB -1.018 41.039 42.059 -0.003 0.000 0.899 689 L HN 0.292 nan 8.230 nan 0.000 0.433 690 T N 0.156 114.710 114.554 0.000 0.000 2.788 690 T HA -0.186 4.167 4.350 0.005 0.000 0.268 690 T C 1.790 176.487 174.700 -0.006 0.000 1.044 690 T CA 1.349 63.449 62.100 0.001 0.000 1.139 690 T CB -0.195 68.681 68.868 0.014 0.000 0.867 690 T HN 0.138 nan 8.240 nan 0.000 0.454 691 L N 1.079 122.294 121.223 -0.013 0.000 2.027 691 L HA 0.082 4.425 4.340 0.005 0.000 0.206 691 L C 2.125 178.979 176.870 -0.027 0.000 1.074 691 L CA 1.581 56.407 54.840 -0.022 0.000 0.745 691 L CB -0.828 41.207 42.059 -0.041 0.000 0.898 691 L HN 0.234 nan 8.230 nan 0.000 0.433 692 L N -0.374 120.837 121.223 -0.021 0.000 2.079 692 L HA -0.239 4.104 4.340 0.005 0.000 0.210 692 L C 2.259 179.122 176.870 -0.012 0.000 1.081 692 L CA 1.372 56.210 54.840 -0.004 0.000 0.752 692 L CB -0.946 41.108 42.059 -0.010 0.000 0.896 692 L HN 0.319 nan 8.230 nan 0.000 0.433 693 D N 0.040 120.427 120.400 -0.022 0.000 2.117 693 D HA -0.177 4.466 4.640 0.005 0.000 0.197 693 D C 2.094 178.386 176.300 -0.014 0.000 0.987 693 D CA 1.150 55.136 54.000 -0.023 0.000 0.829 693 D CB -0.117 40.670 40.800 -0.021 0.000 0.961 693 D HN 0.434 nan 8.370 nan 0.000 0.460 694 E N 0.230 120.423 120.200 -0.012 0.000 2.153 694 E HA -0.076 4.276 4.350 0.005 0.000 0.194 694 E C 2.170 178.763 176.600 -0.011 0.000 0.988 694 E CA 0.400 56.793 56.400 -0.011 0.000 0.811 694 E CB -0.059 29.633 29.700 -0.012 0.000 0.746 694 E HN 0.303 nan 8.360 nan 0.000 0.466 695 L N -0.338 120.881 121.223 -0.007 0.000 2.478 695 L HA 0.052 4.395 4.340 0.005 0.000 0.223 695 L C 1.410 178.296 176.870 0.026 0.000 1.140 695 L CA 0.531 55.381 54.840 0.017 0.000 0.842 695 L CB -0.267 41.824 42.059 0.054 0.000 0.953 695 L HN 0.301 nan 8.230 nan 0.000 0.452 696 G N 0.769 109.574 108.800 0.008 0.000 2.149 696 G HA2 -0.256 3.707 3.960 0.005 0.000 0.235 696 G HA3 -0.256 3.707 3.960 0.005 0.000 0.235 696 G C -0.080 174.818 174.900 -0.003 0.000 1.018 696 G CA -0.248 44.851 45.100 -0.002 0.000 0.728 696 G HN 0.220 nan 8.290 nan 0.000 0.508 697 L N -0.189 121.037 121.223 0.005 0.000 2.322 697 L HA 0.657 5.000 4.340 0.005 0.000 0.281 697 L C 0.698 177.523 176.870 -0.075 0.000 1.014 697 L CA -1.331 53.507 54.840 -0.004 0.000 0.815 697 L CB 1.598 43.709 42.059 0.085 0.000 1.247 697 L HN 0.124 nan 8.230 nan 0.000 0.421 698 R N 2.735 123.160 120.500 -0.126 0.000 2.390 698 R HA 0.657 4.999 4.340 0.005 0.000 0.291 698 R C -0.783 175.297 176.300 -0.366 0.000 1.070 698 R CA 0.009 55.957 56.100 -0.252 0.000 1.014 698 R CB 1.122 31.281 30.300 -0.235 0.000 1.007 698 R HN 0.698 nan 8.270 nan 0.000 0.466 699 A N 4.158 126.670 122.820 -0.514 0.000 2.374 699 A HA 0.716 5.039 4.320 0.005 0.000 0.317 699 A C -1.505 175.607 177.584 -0.787 0.000 1.094 699 A CA -0.626 51.126 52.037 -0.476 0.000 0.765 699 A CB 0.868 19.723 19.000 -0.243 0.000 1.268 699 A HN 0.609 nan 8.150 nan 0.000 0.438 700 F N 1.333 121.112 119.950 -0.286 0.000 2.477 700 F HA 0.522 5.052 4.527 0.005 0.000 0.335 700 F C -0.134 175.626 175.800 -0.066 0.000 1.130 700 F CA -0.333 57.429 58.000 -0.397 0.000 0.948 700 F CB 1.717 40.027 39.000 -1.149 0.000 1.154 700 F HN 0.358 nan 8.300 nan 0.000 0.439 701 L N 4.652 126.086 121.223 0.352 0.000 2.357 701 L HA 0.629 4.972 4.340 0.005 0.000 0.273 701 L C -0.409 176.778 176.870 0.529 0.000 1.080 701 L CA -0.616 54.453 54.840 0.383 0.000 0.803 701 L CB 1.459 43.660 42.059 0.236 0.000 1.174 701 L HN 0.633 nan 8.230 nan 0.000 0.443 702 K N -0.179 120.439 120.400 0.362 0.000 2.562 702 K HA 0.487 4.810 4.320 0.005 0.000 0.267 702 K C -0.882 175.784 176.600 0.110 0.000 0.938 702 K CA -0.829 55.567 56.287 0.181 0.000 0.840 702 K CB 1.581 34.154 32.500 0.122 0.000 1.390 702 K HN 0.544 nan 8.250 nan 0.000 0.428 703 T N -0.708 113.890 114.554 0.074 0.000 2.898 703 T HA 0.055 4.408 4.350 0.005 0.000 0.301 703 T C 1.208 175.850 174.700 -0.096 0.000 1.049 703 T CA 0.050 62.185 62.100 0.058 0.000 1.095 703 T CB 1.139 70.091 68.868 0.140 0.000 0.976 703 T HN 0.735 nan 8.240 nan 0.000 0.539 704 S N 0.639 116.199 115.700 -0.233 0.000 2.470 704 S HA 0.314 4.787 4.470 0.005 0.000 0.225 704 S C 1.978 176.509 174.600 -0.116 0.000 1.006 704 S CA 0.383 58.340 58.200 -0.405 0.000 0.934 704 S CB -0.784 62.069 63.200 -0.579 0.000 0.778 704 S HN 2.026 nan 8.310 nan 0.000 0.517 705 G N 0.034 108.800 108.800 -0.057 0.000 2.195 705 G HA2 -0.133 3.830 3.960 0.005 0.000 0.246 705 G HA3 -0.133 3.830 3.960 0.005 0.000 0.246 705 G C 0.635 175.522 174.900 -0.021 0.000 0.984 705 G CA 0.161 45.251 45.100 -0.017 0.000 0.633 705 G HN 1.028 nan 8.290 nan 0.000 0.525 706 G N -0.250 108.537 108.800 -0.022 0.000 2.583 706 G HA2 0.516 4.479 3.960 0.005 0.000 0.214 706 G HA3 0.516 4.479 3.960 0.005 0.000 0.214 706 G C 0.892 175.795 174.900 0.005 0.000 2.072 706 G CA 0.863 45.964 45.100 0.002 0.000 0.745 706 G HN 0.436 nan 8.290 nan 0.000 0.762 707 K N -0.673 119.759 120.400 0.052 0.000 2.477 707 K HA 0.385 4.708 4.320 0.005 0.000 0.208 707 K C 0.540 177.276 176.600 0.227 0.000 1.117 707 K CA 0.280 56.634 56.287 0.113 0.000 1.039 707 K CB 1.860 34.421 32.500 0.102 0.000 0.937 707 K HN 0.452 nan 8.250 nan 0.000 0.570 708 G N 0.018 108.913 108.800 0.159 0.000 3.022 708 G HA2 0.591 4.553 3.960 0.005 0.000 0.284 708 G HA3 0.591 4.553 3.960 0.005 0.000 0.284 708 G C -1.205 173.750 174.900 0.091 0.000 1.375 708 G CA -0.638 44.562 45.100 0.167 0.000 0.902 708 G HN -0.188 nan 8.290 nan 0.000 0.538 709 M N 0.327 119.977 119.600 0.083 0.000 2.578 709 M HA 0.456 4.938 4.480 0.005 0.000 0.321 709 M C -0.861 175.526 176.300 0.145 0.000 1.182 709 M CA -0.577 54.767 55.300 0.073 0.000 0.965 709 M CB 1.470 34.133 32.600 0.106 0.000 1.694 709 M HN 0.582 nan 8.290 nan 0.000 0.461 710 H N 1.334 120.481 119.070 0.128 0.000 2.495 710 H HA 0.626 5.185 4.556 0.005 0.000 0.348 710 H C -1.049 174.355 175.328 0.126 0.000 1.113 710 H CA -0.747 55.371 56.048 0.117 0.000 1.195 710 H CB 2.300 32.138 29.762 0.126 0.000 1.521 710 H HN 0.438 nan 8.280 nan 0.000 0.509 711 L N 4.444 125.788 121.223 0.202 0.000 2.319 711 L HA 0.268 4.611 4.340 0.005 0.000 0.281 711 L C -1.266 175.605 176.870 0.001 0.000 1.005 711 L CA -0.860 54.038 54.840 0.095 0.000 0.828 711 L CB 1.128 43.218 42.059 0.052 0.000 1.227 711 L HN 0.329 nan 8.230 nan 0.000 0.415 712 L N 4.984 126.190 121.223 -0.029 0.000 2.282 712 L HA 0.482 4.825 4.340 0.005 0.000 0.288 712 L C -0.313 176.430 176.870 -0.211 0.000 1.033 712 L CA -0.264 54.507 54.840 -0.115 0.000 0.807 712 L CB 1.847 43.867 42.059 -0.066 0.000 1.209 712 L HN 0.173 nan 8.230 nan 0.000 0.423 713 V N 5.588 125.206 119.914 -0.494 0.000 2.349 713 V HA 0.420 4.542 4.120 0.005 0.000 0.284 713 V C -2.104 173.720 176.094 -0.450 0.000 1.014 713 V CA -1.522 60.426 62.300 -0.587 0.000 0.826 713 V CB 1.429 32.557 31.823 -1.158 0.000 1.009 713 V HN 0.597 nan 8.190 nan 0.000 0.431 714 P HA 0.385 nan 4.420 nan 0.000 0.272 714 P C -1.003 176.192 177.300 -0.176 0.000 1.223 714 P CA -0.128 62.789 63.100 -0.305 0.000 0.784 714 P CB 1.562 32.886 31.700 -0.627 0.000 0.923 715 L N 0.718 121.883 121.223 -0.097 0.000 2.466 715 L HA 0.357 4.700 4.340 0.005 0.000 0.258 715 L C 0.451 177.326 176.870 0.008 0.000 0.973 715 L CA -0.933 53.891 54.840 -0.026 0.000 0.826 715 L CB 2.389 44.442 42.059 -0.011 0.000 1.372 715 L HN 0.302 nan 8.230 nan 0.000 0.409 716 E N 1.498 121.723 120.200 0.043 0.000 2.398 716 E HA 0.117 4.470 4.350 0.005 0.000 0.263 716 E C -0.376 176.240 176.600 0.028 0.000 1.046 716 E CA -0.324 56.084 56.400 0.012 0.000 0.908 716 E CB 0.641 30.333 29.700 -0.014 0.000 0.963 716 E HN 0.326 nan 8.360 nan 0.000 0.431 717 R N 2.982 123.470 120.500 -0.019 0.000 3.641 717 R HA 0.028 4.371 4.340 0.005 0.000 0.189 717 R C 0.512 176.747 176.300 -0.108 0.000 1.706 717 R CA 0.351 56.430 56.100 -0.036 0.000 1.311 717 R CB -0.106 30.174 30.300 -0.032 0.000 1.330 717 R HN 0.329 nan 8.270 nan 0.000 0.727 718 R N 0.066 120.425 120.500 -0.236 0.000 2.509 718 R HA 0.121 4.464 4.340 0.005 0.000 0.297 718 R C -0.449 175.491 176.300 -0.600 0.000 0.951 718 R CA -0.097 55.726 56.100 -0.461 0.000 1.103 718 R CB 0.651 30.593 30.300 -0.597 0.000 1.283 718 R HN 0.423 nan 8.270 nan 0.000 0.534 719 H N -1.135 117.873 119.070 -0.103 0.000 2.747 719 H HA 0.544 5.104 4.556 0.005 0.000 0.371 719 H C 0.357 175.613 175.328 -0.120 0.000 1.161 719 H CA -0.804 55.182 56.048 -0.104 0.000 1.167 719 H CB 1.293 30.979 29.762 -0.127 0.000 1.732 719 H HN 0.080 nan 8.280 nan 0.000 0.544 720 G N -0.413 108.419 108.800 0.054 0.000 2.580 720 G HA2 0.094 4.057 3.960 0.005 0.000 0.278 720 G HA3 0.094 4.057 3.960 0.005 0.000 0.278 720 G C -0.047 174.861 174.900 0.014 0.000 1.212 720 G CA -0.858 44.261 45.100 0.031 0.000 0.939 720 G HN 0.775 nan 8.290 nan 0.000 0.513 721 W N -0.731 120.615 121.300 0.077 0.000 2.335 721 W HA -0.061 4.600 4.660 0.001 0.000 0.311 721 W C 2.335 178.883 176.519 0.049 0.000 1.213 721 W CA 1.356 58.739 57.345 0.063 0.000 1.274 721 W CB 0.084 29.573 29.460 0.049 0.000 1.148 721 W HN 0.450 nan 8.180 nan 0.000 0.498 722 D N -0.228 120.338 120.400 0.276 0.000 2.117 722 D HA -0.224 4.419 4.640 0.005 0.000 0.197 722 D C 1.815 178.181 176.300 0.110 0.000 0.987 722 D CA 1.783 55.885 54.000 0.170 0.000 0.829 722 D CB -0.635 40.242 40.800 0.127 0.000 0.961 722 D HN 0.378 nan 8.370 nan 0.000 0.460 723 E N 0.703 120.955 120.200 0.087 0.000 2.085 723 E HA -0.152 4.200 4.350 0.005 0.000 0.194 723 E C 2.100 178.702 176.600 0.004 0.000 0.994 723 E CA 0.979 57.407 56.400 0.045 0.000 0.801 723 E CB 0.151 29.884 29.700 0.055 0.000 0.743 723 E HN 0.004 nan 8.360 nan 0.000 0.453 724 V N 1.312 121.216 119.914 -0.017 0.000 2.358 724 V HA -0.228 3.895 4.120 0.005 0.000 0.246 724 V C 2.538 178.630 176.094 -0.004 0.000 1.047 724 V CA 2.105 64.364 62.300 -0.069 0.000 1.035 724 V CB -0.582 31.191 31.823 -0.083 0.000 0.658 724 V HN 0.285 nan 8.190 nan 0.000 0.452 725 K N 0.043 120.491 120.400 0.080 0.000 2.057 725 K HA -0.232 4.090 4.320 0.005 0.000 0.207 725 K C 1.843 178.453 176.600 0.017 0.000 1.049 725 K CA 1.936 58.288 56.287 0.108 0.000 0.931 725 K CB -0.237 32.374 32.500 0.184 0.000 0.714 725 K HN 0.457 nan 8.250 nan 0.000 0.440 726 D N 0.074 120.479 120.400 0.009 0.000 2.144 726 D HA -0.172 4.471 4.640 0.005 0.000 0.199 726 D C 1.661 177.895 176.300 -0.110 0.000 0.984 726 D CA 0.865 54.834 54.000 -0.052 0.000 0.834 726 D CB -0.244 40.552 40.800 -0.006 0.000 0.955 726 D HN 0.205 nan 8.370 nan 0.000 0.465 727 F N 1.813 121.614 119.950 -0.248 0.000 2.146 727 F HA -0.081 4.450 4.527 0.006 0.000 0.298 727 F C 2.259 177.791 175.800 -0.447 0.000 1.096 727 F CA 1.292 59.090 58.000 -0.337 0.000 1.275 727 F CB -0.281 38.479 39.000 -0.400 0.000 1.008 727 F HN -0.072 nan 8.300 nan 0.000 0.480 728 A N -0.189 122.349 122.820 -0.471 0.000 1.902 728 A HA -0.260 4.063 4.320 0.005 0.000 0.217 728 A C 2.239 179.567 177.584 -0.427 0.000 1.181 728 A CA 1.743 53.464 52.037 -0.526 0.000 0.623 728 A CB -1.048 17.816 19.000 -0.227 0.000 0.818 728 A HN 0.600 nan 8.150 nan 0.000 0.443 729 Q N -0.515 118.980 119.800 -0.509 0.000 2.124 729 Q HA -0.100 4.243 4.340 0.005 0.000 0.202 729 Q C 2.121 177.787 176.000 -0.557 0.000 0.977 729 Q CA 1.501 56.751 55.803 -0.922 0.000 0.850 729 Q CB -0.357 27.768 28.738 -1.021 0.000 0.901 729 Q HN 0.590 nan 8.270 nan 0.000 0.429 730 A N 0.767 123.318 122.820 -0.448 0.000 1.933 730 A HA -0.165 4.158 4.320 0.005 0.000 0.218 730 A C 1.961 179.330 177.584 -0.358 0.000 1.175 730 A CA 1.298 53.119 52.037 -0.360 0.000 0.628 730 A CB -0.598 18.185 19.000 -0.362 0.000 0.814 730 A HN 0.502 nan 8.150 nan 0.000 0.444 731 I N -1.056 119.224 120.570 -0.483 0.000 2.252 731 I HA -0.188 3.985 4.170 0.005 0.000 0.245 731 I C 2.835 178.814 176.117 -0.230 0.000 1.102 731 I CA 1.421 62.490 61.300 -0.384 0.000 1.385 731 I CB -0.305 37.431 38.000 -0.440 0.000 1.064 731 I HN 0.420 nan 8.210 nan 0.000 0.414 732 S N 0.456 116.023 115.700 -0.221 0.000 2.356 732 S HA -0.248 4.225 4.470 0.005 0.000 0.223 732 S C 2.019 176.572 174.600 -0.078 0.000 1.032 732 S CA 1.602 59.732 58.200 -0.116 0.000 1.005 732 S CB -0.171 63.034 63.200 0.009 0.000 0.867 732 S HN 0.440 nan 8.310 nan 0.000 0.449 733 Q N -0.875 118.863 119.800 -0.103 0.000 2.119 733 Q HA -0.165 4.178 4.340 0.005 0.000 0.201 733 Q C 2.078 178.049 176.000 -0.048 0.000 0.972 733 Q CA 1.684 57.454 55.803 -0.054 0.000 0.847 733 Q CB -0.346 28.343 28.738 -0.082 0.000 0.903 733 Q HN 0.755 nan 8.270 nan 0.000 0.433 734 H N 0.868 119.843 119.070 -0.160 0.000 2.321 734 H HA -0.073 4.486 4.556 0.005 0.000 0.300 734 H C 1.821 177.061 175.328 -0.147 0.000 1.087 734 H CA 1.488 57.447 56.048 -0.148 0.000 1.319 734 H CB -0.071 29.581 29.762 -0.183 0.000 1.379 734 H HN 0.106 nan 8.280 nan 0.000 0.501 735 L N -0.527 120.586 121.223 -0.182 0.000 2.093 735 L HA -0.109 4.233 4.340 0.005 0.000 0.208 735 L C 2.742 179.528 176.870 -0.141 0.000 1.085 735 L CA 0.917 55.548 54.840 -0.347 0.000 0.755 735 L CB -0.531 41.050 42.059 -0.797 0.000 0.904 735 L HN 0.416 nan 8.230 nan 0.000 0.435 736 A N -0.167 122.633 122.820 -0.034 0.000 1.969 736 A HA -0.152 4.171 4.320 0.005 0.000 0.218 736 A C 2.382 179.982 177.584 0.027 0.000 1.169 736 A CA 1.139 53.231 52.037 0.092 0.000 0.635 736 A CB -0.335 18.729 19.000 0.106 0.000 0.810 736 A HN 0.309 nan 8.150 nan 0.000 0.445 737 R N -0.688 119.776 120.500 -0.060 0.000 2.075 737 R HA 0.091 4.434 4.340 0.005 0.000 0.226 737 R C 1.986 178.226 176.300 -0.100 0.000 1.114 737 R CA 1.093 57.143 56.100 -0.083 0.000 0.972 737 R CB -0.407 29.818 30.300 -0.124 0.000 0.869 737 R HN 0.482 nan 8.270 nan 0.000 0.437 738 L N -0.007 121.116 121.223 -0.167 0.000 2.056 738 L HA -0.061 4.281 4.340 0.005 0.000 0.207 738 L C 1.097 177.958 176.870 -0.016 0.000 1.078 738 L CA 1.229 55.991 54.840 -0.129 0.000 0.749 738 L CB 0.005 41.949 42.059 -0.191 0.000 0.901 738 L HN 0.141 nan 8.230 nan 0.000 0.433 739 M N -0.037 119.601 119.600 0.064 0.000 2.126 739 M HA 0.207 4.689 4.480 0.005 0.000 0.217 739 M C -1.874 174.504 176.300 0.131 0.000 0.873 739 M CA -1.173 54.197 55.300 0.117 0.000 0.707 739 M CB 1.786 34.511 32.600 0.209 0.000 1.515 739 M HN -0.229 nan 8.290 nan 0.000 0.369 740 P HA -0.202 nan 4.420 nan 0.000 0.225 740 P C 0.729 178.050 177.300 0.035 0.000 1.148 740 P CA 1.386 64.523 63.100 0.061 0.000 0.779 740 P CB 0.045 31.763 31.700 0.031 0.000 0.780 741 E N 0.734 120.941 120.200 0.012 0.000 2.285 741 E HA -0.110 4.243 4.350 0.005 0.000 0.194 741 E C 1.777 178.336 176.600 -0.069 0.000 0.997 741 E CA 0.664 57.052 56.400 -0.021 0.000 0.845 741 E CB -0.321 29.364 29.700 -0.025 0.000 0.782 741 E HN 0.295 nan 8.360 nan 0.000 0.491 742 R N -0.907 119.527 120.500 -0.110 0.000 2.164 742 R HA 0.263 4.606 4.340 0.005 0.000 0.198 742 R C 0.180 176.210 176.300 -0.450 0.000 1.028 742 R CA 0.176 56.072 56.100 -0.340 0.000 1.083 742 R CB 0.375 30.348 30.300 -0.545 0.000 1.026 742 R HN 0.005 nan 8.270 nan 0.000 0.514 743 F N -0.077 119.886 119.950 0.021 0.000 2.470 743 F HA 0.444 4.974 4.527 0.005 0.000 0.329 743 F C 0.264 176.110 175.800 0.076 0.000 1.072 743 F CA -0.823 57.207 58.000 0.049 0.000 0.989 743 F CB 1.972 40.992 39.000 0.034 0.000 1.193 743 F HN -0.239 nan 8.300 nan 0.000 0.481 744 S N 0.437 116.358 115.700 0.368 0.000 2.547 744 S HA 0.750 5.223 4.470 0.005 0.000 0.281 744 S C -0.243 174.634 174.600 0.461 0.000 1.118 744 S CA -0.203 58.179 58.200 0.303 0.000 0.947 744 S CB 1.581 64.915 63.200 0.224 0.000 1.053 744 S HN 0.818 nan 8.310 nan 0.000 0.482 745 A N 3.556 126.590 122.820 0.355 0.000 2.503 745 A HA 0.567 4.889 4.320 0.005 0.000 0.263 745 A C -0.294 177.585 177.584 0.491 0.000 1.258 745 A CA -0.103 52.221 52.037 0.478 0.000 0.936 745 A CB 0.124 19.269 19.000 0.242 0.000 1.070 745 A HN 0.709 nan 8.150 nan 0.000 0.522 746 V N 1.786 121.779 119.914 0.132 0.000 2.417 746 V HA 0.403 4.526 4.120 0.005 0.000 0.291 746 V C 0.685 176.295 176.094 -0.807 0.000 1.024 746 V CA -0.465 61.744 62.300 -0.151 0.000 0.861 746 V CB 1.377 33.147 31.823 -0.089 0.000 0.985 746 V HN 0.518 nan 8.190 nan 0.000 0.436 747 S N 3.219 118.410 115.700 -0.849 0.000 2.589 747 S HA 0.654 5.127 4.470 0.005 0.000 0.265 747 S C 0.413 174.692 174.600 -0.534 0.000 1.342 747 S CA 0.282 57.865 58.200 -1.027 0.000 1.005 747 S CB 1.042 64.003 63.200 -0.399 0.000 0.909 747 S HN 2.478 nan 8.310 nan 0.000 0.555 748 G N 1.861 110.432 108.800 -0.381 0.000 3.225 748 G HA2 0.015 3.978 3.960 0.005 0.000 0.686 748 G HA3 0.015 3.978 3.960 0.005 0.000 0.686 748 G C -2.195 172.612 174.900 -0.155 0.000 1.105 748 G CA -0.475 44.507 45.100 -0.196 0.000 0.831 748 G HN 0.511 nan 8.290 nan 0.000 0.578 749 P HA -0.111 nan 4.420 nan 0.000 0.216 749 P C 1.957 179.231 177.300 -0.042 0.000 1.150 749 P CA 1.253 64.331 63.100 -0.037 0.000 0.843 749 P CB 0.047 31.739 31.700 -0.014 0.000 0.787 750 R N -1.013 119.457 120.500 -0.050 0.000 2.293 750 R HA -0.029 4.313 4.340 0.005 0.000 0.219 750 R C 0.942 177.211 176.300 -0.051 0.000 1.091 750 R CA 0.946 57.021 56.100 -0.042 0.000 1.004 750 R CB -0.735 29.541 30.300 -0.039 0.000 0.865 750 R HN 0.387 nan 8.270 nan 0.000 0.469 751 N N 0.416 119.068 118.700 -0.081 0.000 2.238 751 N HA 0.035 4.777 4.740 0.005 0.000 0.222 751 N C 0.052 175.522 175.510 -0.066 0.000 1.133 751 N CA -0.127 52.869 53.050 -0.089 0.000 0.854 751 N CB 0.546 38.941 38.487 -0.152 0.000 1.041 751 N HN 0.174 nan 8.380 nan 0.000 0.510 752 R N -1.210 119.269 120.500 -0.035 0.000 2.559 752 R HA 0.208 4.551 4.340 0.005 0.000 0.448 752 R C -1.105 175.202 176.300 0.012 0.000 0.953 752 R CA -0.377 55.731 56.100 0.012 0.000 1.086 752 R CB -0.474 29.862 30.300 0.059 0.000 1.491 752 R HN -0.173 nan 8.270 nan 0.000 0.597 753 V N 1.991 121.903 119.914 -0.002 0.000 2.493 753 V HA 0.226 4.349 4.120 0.005 0.000 0.292 753 V C 1.505 177.596 176.094 -0.004 0.000 1.016 753 V CA 1.514 63.813 62.300 -0.002 0.000 1.097 753 V CB 0.657 32.476 31.823 -0.007 0.000 0.947 753 V HN 0.818 nan 8.190 nan 0.000 0.479 754 G N 4.145 112.943 108.800 -0.005 0.000 2.153 754 G HA2 -0.251 3.712 3.960 0.005 0.000 0.252 754 G HA3 -0.251 3.712 3.960 0.005 0.000 0.252 754 G C 0.098 174.980 174.900 -0.030 0.000 0.994 754 G CA 0.791 45.882 45.100 -0.015 0.000 0.698 754 G HN 0.661 nan 8.290 nan 0.000 0.521 755 K N -1.339 119.049 120.400 -0.020 0.000 2.283 755 K HA 0.795 5.117 4.320 0.005 0.000 0.257 755 K C -0.579 176.013 176.600 -0.013 0.000 1.066 755 K CA -1.114 55.149 56.287 -0.041 0.000 0.891 755 K CB 1.717 34.209 32.500 -0.013 0.000 1.438 755 K HN 0.062 nan 8.250 nan 0.000 0.464 756 I N 1.837 122.388 120.570 -0.031 0.000 2.436 756 I HA 0.259 4.431 4.170 0.005 0.000 0.289 756 I C -1.156 175.099 176.117 0.231 0.000 1.010 756 I CA -0.781 60.550 61.300 0.052 0.000 1.098 756 I CB 1.234 39.199 38.000 -0.058 0.000 1.266 756 I HN 0.437 nan 8.210 nan 0.000 0.434 757 F N 8.039 128.049 119.950 0.101 0.000 2.404 757 F HA 0.374 4.903 4.527 0.005 0.000 0.358 757 F C -0.201 175.699 175.800 0.167 0.000 1.120 757 F CA -0.804 57.275 58.000 0.132 0.000 1.144 757 F CB 0.949 39.996 39.000 0.079 0.000 1.133 757 F HN 0.064 nan 8.300 nan 0.000 0.495 758 V N 6.515 126.341 119.914 -0.146 0.000 2.287 758 V HA 0.022 4.145 4.120 0.005 0.000 0.246 758 V C 0.206 175.859 176.094 -0.735 0.000 1.165 758 V CA -0.419 61.727 62.300 -0.258 0.000 1.088 758 V CB -0.304 31.491 31.823 -0.047 0.000 1.242 758 V HN 0.604 nan 8.190 nan 0.000 0.497 759 D N 3.709 123.499 120.400 -1.017 0.000 2.401 759 D HA 0.017 4.660 4.640 0.005 0.000 0.254 759 D C 0.482 176.575 176.300 -0.345 0.000 1.192 759 D CA 0.097 53.489 54.000 -1.015 0.000 0.885 759 D CB 0.927 41.395 40.800 -0.552 0.000 1.147 759 D HN 0.683 nan 8.370 nan 0.000 0.478 760 Y N 1.775 121.965 120.300 -0.184 0.000 2.500 760 Y HA 0.298 4.851 4.550 0.004 0.000 0.246 760 Y C 1.536 177.446 175.900 0.017 0.000 1.146 760 Y CA -0.372 57.697 58.100 -0.051 0.000 1.230 760 Y CB -0.283 38.145 38.460 -0.053 0.000 1.214 760 Y HN 0.230 nan 8.280 nan 0.000 0.526 761 L N 0.427 121.406 121.223 -0.406 0.000 2.265 761 L HA -0.064 4.279 4.340 0.005 0.000 0.215 761 L C 1.984 178.818 176.870 -0.060 0.000 1.117 761 L CA 0.828 55.538 54.840 -0.217 0.000 0.782 761 L CB -0.324 41.597 42.059 -0.229 0.000 0.914 761 L HN 0.200 nan 8.230 nan 0.000 0.441 762 R N 0.340 120.819 120.500 -0.035 0.000 2.339 762 R HA -0.018 4.324 4.340 0.005 0.000 0.199 762 R C 0.805 177.148 176.300 0.071 0.000 1.018 762 R CA 0.429 56.531 56.100 0.002 0.000 1.036 762 R CB -0.468 29.828 30.300 -0.007 0.000 0.899 762 R HN 0.487 nan 8.270 nan 0.000 0.473 763 N N 0.564 119.340 118.700 0.127 0.000 2.314 763 N HA 0.025 4.768 4.740 0.005 0.000 0.200 763 N C -0.268 175.406 175.510 0.273 0.000 1.135 763 N CA 0.133 53.327 53.050 0.241 0.000 0.835 763 N CB 0.550 39.191 38.487 0.256 0.000 0.989 763 N HN -0.036 nan 8.380 nan 0.000 0.478 764 S N 0.710 116.460 115.700 0.083 0.000 2.592 764 S HA 0.154 4.626 4.470 0.005 0.000 0.271 764 S C 0.664 175.028 174.600 -0.393 0.000 1.326 764 S CA -0.603 57.566 58.200 -0.051 0.000 1.024 764 S CB 1.774 64.909 63.200 -0.109 0.000 0.921 764 S HN 0.246 nan 8.310 nan 0.000 0.527 765 R N 0.611 120.641 120.500 -0.783 0.000 2.484 765 R HA 0.325 4.667 4.340 0.005 0.000 0.293 765 R C 1.267 176.841 176.300 -1.210 0.000 1.023 765 R CA 1.165 56.226 56.100 -1.731 0.000 1.037 765 R CB -0.439 28.850 30.300 -1.686 0.000 0.951 765 R HN 0.992 nan 8.270 nan 0.000 0.418 766 G N 2.090 109.845 108.800 -1.742 0.000 2.234 766 G HA2 -0.291 3.672 3.960 0.005 0.000 0.235 766 G HA3 -0.291 3.672 3.960 0.005 0.000 0.235 766 G C 0.114 174.489 174.900 -0.875 0.000 0.997 766 G CA -0.001 44.261 45.100 -1.397 0.000 0.623 766 G HN 0.920 nan 8.290 nan 0.000 0.514 767 A N -0.076 122.355 122.820 -0.647 0.000 2.280 767 A HA 0.900 5.223 4.320 0.005 0.000 0.268 767 A C 0.764 178.238 177.584 -0.183 0.000 1.111 767 A CA 1.133 52.999 52.037 -0.284 0.000 0.814 767 A CB 0.743 19.641 19.000 -0.169 0.000 1.093 767 A HN 2.120 nan 8.150 nan 0.000 0.498 768 S N -1.517 114.216 115.700 0.054 0.000 2.625 768 S HA 0.799 5.272 4.470 0.005 0.000 0.271 768 S C -0.764 173.966 174.600 0.217 0.000 1.161 768 S CA -0.553 57.769 58.200 0.203 0.000 0.820 768 S CB 1.542 64.959 63.200 0.363 0.000 1.137 768 S HN 0.878 nan 8.310 nan 0.000 0.470 769 T N 0.987 115.654 114.554 0.187 0.000 2.916 769 T HA 0.518 4.871 4.350 0.005 0.000 0.298 769 T C -0.519 174.145 174.700 -0.059 0.000 1.031 769 T CA -0.513 61.603 62.100 0.027 0.000 0.993 769 T CB 1.745 70.573 68.868 -0.066 0.000 1.045 769 T HN 0.877 nan 8.240 nan 0.000 0.454 770 V N 3.147 122.859 119.914 -0.337 0.000 2.644 770 V HA 0.378 4.501 4.120 0.005 0.000 0.305 770 V C 0.711 176.797 176.094 -0.014 0.000 1.053 770 V CA 0.128 62.196 62.300 -0.387 0.000 1.186 770 V CB 0.025 31.665 31.823 -0.305 0.000 0.895 770 V HN 1.086 nan 8.190 nan 0.000 0.490 771 A N 6.478 129.342 122.820 0.073 0.000 2.407 771 A HA 0.691 5.014 4.320 0.005 0.000 0.248 771 A C 0.669 178.286 177.584 0.054 0.000 1.082 771 A CA 0.100 52.204 52.037 0.112 0.000 0.785 771 A CB 0.313 19.410 19.000 0.162 0.000 1.020 771 A HN 1.935 nan 8.150 nan 0.000 0.489 772 A N 1.138 123.947 122.820 -0.018 0.000 2.540 772 A HA 0.414 4.737 4.320 0.005 0.000 0.239 772 A C 0.160 177.629 177.584 -0.191 0.000 1.061 772 A CA 0.709 52.562 52.037 -0.305 0.000 0.758 772 A CB -0.791 17.835 19.000 -0.623 0.000 0.991 772 A HN 1.610 nan 8.150 nan 0.000 0.502 773 Y N -0.092 120.127 120.300 -0.136 0.000 4.907 773 Y HA -0.267 4.285 4.550 0.004 0.000 0.246 773 Y C 1.169 177.105 175.900 0.060 0.000 0.968 773 Y CA 0.819 58.862 58.100 -0.096 0.000 1.961 773 Y CB -2.530 35.822 38.460 -0.179 0.000 1.487 773 Y HN 1.012 nan 8.280 nan 0.000 0.575 774 S N -0.664 115.150 115.700 0.190 0.000 2.616 774 S HA 0.739 5.212 4.470 0.005 0.000 0.277 774 S C 0.182 174.909 174.600 0.210 0.000 1.234 774 S CA -0.528 57.846 58.200 0.289 0.000 1.028 774 S CB 2.360 65.758 63.200 0.330 0.000 0.988 774 S HN 0.158 nan 8.310 nan 0.000 0.522 775 V N 2.566 122.621 119.914 0.236 0.000 2.834 775 V HA 0.459 4.582 4.120 0.005 0.000 0.301 775 V C 0.258 176.418 176.094 0.110 0.000 1.066 775 V CA -0.768 61.587 62.300 0.092 0.000 1.052 775 V CB 0.680 32.519 31.823 0.027 0.000 1.021 775 V HN 0.791 nan 8.190 nan 0.000 0.480 776 R N 2.503 123.039 120.500 0.059 0.000 2.460 776 R HA 0.580 4.923 4.340 0.005 0.000 0.303 776 R C 0.033 176.363 176.300 0.049 0.000 0.968 776 R CA -0.844 55.299 56.100 0.071 0.000 0.889 776 R CB 1.204 31.537 30.300 0.054 0.000 1.123 776 R HN 0.782 nan 8.270 nan 0.000 0.455 777 A N 4.548 127.404 122.820 0.060 0.000 3.077 777 A HA 0.231 4.554 4.320 0.005 0.000 0.255 777 A C -0.002 177.602 177.584 0.034 0.000 1.728 777 A CA -0.082 51.979 52.037 0.039 0.000 1.383 777 A CB -0.318 18.706 19.000 0.038 0.000 1.097 777 A HN 0.520 nan 8.150 nan 0.000 0.634 778 R N -0.003 120.510 120.500 0.023 0.000 2.836 778 R HA 0.357 4.700 4.340 0.005 0.000 0.269 778 R C -0.531 175.770 176.300 0.001 0.000 1.010 778 R CA -0.987 55.122 56.100 0.015 0.000 0.930 778 R CB 1.231 31.541 30.300 0.016 0.000 1.218 778 R HN 0.607 nan 8.270 nan 0.000 0.473 779 E N 0.366 120.564 120.200 -0.003 0.000 2.608 779 E HA -0.031 4.321 4.350 0.005 0.000 0.259 779 E C 0.554 177.142 176.600 -0.019 0.000 0.951 779 E CA 1.589 57.982 56.400 -0.010 0.000 0.945 779 E CB 0.191 29.883 29.700 -0.013 0.000 0.916 779 E HN 0.773 nan 8.360 nan 0.000 0.477 780 G N 3.991 112.779 108.800 -0.019 0.000 2.179 780 G HA2 -0.318 3.645 3.960 0.005 0.000 0.260 780 G HA3 -0.318 3.645 3.960 0.005 0.000 0.260 780 G C 0.566 175.448 174.900 -0.031 0.000 0.977 780 G CA -0.016 45.068 45.100 -0.025 0.000 0.641 780 G HN 0.760 nan 8.290 nan 0.000 0.533 781 L N -0.308 120.898 121.223 -0.029 0.000 3.823 781 L HA -0.130 4.213 4.340 0.005 0.000 0.525 781 L C -1.281 175.557 176.870 -0.053 0.000 1.247 781 L CA 0.461 55.275 54.840 -0.044 0.000 0.776 781 L CB -1.456 40.561 42.059 -0.070 0.000 1.443 781 L HN 0.387 nan 8.230 nan 0.000 0.831 782 P HA 0.277 nan 4.420 nan 0.000 0.272 782 P C -0.140 177.159 177.300 -0.002 0.000 1.230 782 P CA -0.194 62.900 63.100 -0.011 0.000 0.788 782 P CB 1.637 33.328 31.700 -0.016 0.000 0.949 783 V N 0.666 120.600 119.914 0.034 0.000 2.815 783 V HA 0.291 4.414 4.120 0.005 0.000 0.314 783 V C 0.534 176.647 176.094 0.032 0.000 1.064 783 V CA -0.628 61.694 62.300 0.037 0.000 0.952 783 V CB 1.814 33.671 31.823 0.057 0.000 1.020 783 V HN 0.617 nan 8.190 nan 0.000 0.439 784 S N 2.761 118.454 115.700 -0.012 0.000 2.422 784 S HA 0.495 4.968 4.470 0.005 0.000 0.283 784 S C -0.664 173.801 174.600 -0.225 0.000 1.163 784 S CA -0.380 57.779 58.200 -0.068 0.000 1.054 784 S CB 0.210 63.385 63.200 -0.041 0.000 0.967 784 S HN 0.489 nan 8.310 nan 0.000 0.499 785 V N 8.638 128.431 119.914 -0.201 0.000 2.448 785 V HA 0.427 4.549 4.120 0.005 0.000 0.295 785 V C -2.315 173.491 176.094 -0.479 0.000 1.025 785 V CA -2.155 59.877 62.300 -0.447 0.000 0.859 785 V CB 1.608 33.228 31.823 -0.338 0.000 0.988 785 V HN 0.683 nan 8.190 nan 0.000 0.431 786 P HA 0.236 nan 4.420 nan 0.000 0.268 786 P C -0.755 176.277 177.300 -0.445 0.000 1.204 786 P CA 0.210 62.798 63.100 -0.853 0.000 0.768 786 P CB 0.774 31.417 31.700 -1.762 0.000 0.842 787 V N 0.437 120.276 119.914 -0.126 0.000 3.078 787 V HA 0.565 4.688 4.120 0.005 0.000 0.311 787 V C -0.624 175.494 176.094 0.041 0.000 1.138 787 V CA -1.117 61.176 62.300 -0.012 0.000 1.007 787 V CB 1.475 33.412 31.823 0.190 0.000 1.045 787 V HN 0.156 nan 8.190 nan 0.000 0.432 788 F N 1.307 121.351 119.950 0.157 0.000 2.418 788 F HA 0.528 5.058 4.527 0.005 0.000 0.341 788 F C 1.814 177.693 175.800 0.133 0.000 1.120 788 F CA 0.049 58.141 58.000 0.153 0.000 1.232 788 F CB 0.924 39.995 39.000 0.118 0.000 1.175 788 F HN 0.704 nan 8.300 nan 0.000 0.569 789 R N 0.991 121.666 120.500 0.291 0.000 2.152 789 R HA -0.148 4.195 4.340 0.005 0.000 0.232 789 R C 1.268 177.670 176.300 0.171 0.000 1.117 789 R CA 1.579 57.786 56.100 0.179 0.000 0.981 789 R CB -0.002 30.363 30.300 0.108 0.000 0.870 789 R HN 0.719 nan 8.270 nan 0.000 0.451 790 E N 0.197 120.515 120.200 0.196 0.000 2.418 790 E HA -0.164 4.189 4.350 0.005 0.000 0.197 790 E C 1.011 177.691 176.600 0.133 0.000 1.026 790 E CA 1.303 57.778 56.400 0.125 0.000 0.862 790 E CB 0.174 29.912 29.700 0.064 0.000 0.799 790 E HN 0.626 nan 8.360 nan 0.000 0.518 791 E N -0.111 120.210 120.200 0.201 0.000 2.498 791 E HA 0.031 4.383 4.350 0.005 0.000 0.203 791 E C 1.550 178.269 176.600 0.198 0.000 1.013 791 E CA -0.159 56.360 56.400 0.198 0.000 0.927 791 E CB 0.007 29.867 29.700 0.267 0.000 1.012 791 E HN 0.109 nan 8.360 nan 0.000 0.482 792 L N 2.296 123.627 121.223 0.181 0.000 1.989 792 L HA -0.169 4.174 4.340 0.005 0.000 0.211 792 L C 1.429 178.382 176.870 0.139 0.000 1.071 792 L CA 2.134 57.072 54.840 0.164 0.000 0.749 792 L CB -0.409 41.723 42.059 0.120 0.000 0.890 792 L HN 0.011 nan 8.230 nan 0.000 0.431 793 D N -0.994 119.466 120.400 0.100 0.000 2.351 793 D HA -0.098 4.545 4.640 0.005 0.000 0.216 793 D C 2.187 178.551 176.300 0.107 0.000 0.968 793 D CA 1.155 55.203 54.000 0.080 0.000 0.899 793 D CB -0.050 40.781 40.800 0.051 0.000 0.907 793 D HN 0.608 nan 8.370 nan 0.000 0.514 794 S N -0.659 115.114 115.700 0.123 0.000 2.548 794 S HA 0.080 4.553 4.470 0.005 0.000 0.215 794 S C 0.941 175.610 174.600 0.114 0.000 0.976 794 S CA -0.388 57.877 58.200 0.108 0.000 0.908 794 S CB -0.046 63.214 63.200 0.100 0.000 0.781 794 S HN 0.072 nan 8.310 nan 0.000 0.519 795 L N 1.541 122.873 121.223 0.182 0.000 2.439 795 L HA 0.285 4.627 4.340 0.005 0.000 0.269 795 L C 1.245 178.259 176.870 0.241 0.000 1.179 795 L CA -0.140 54.804 54.840 0.173 0.000 0.828 795 L CB 0.526 42.781 42.059 0.327 0.000 1.106 795 L HN 0.286 nan 8.230 nan 0.000 0.467 796 Q N 1.207 120.922 119.800 -0.141 0.000 2.214 796 Q HA 0.319 4.662 4.340 0.005 0.000 0.229 796 Q C 0.344 175.628 176.000 -1.193 0.000 0.835 796 Q CA -0.055 55.516 55.803 -0.387 0.000 0.953 796 Q CB 1.692 30.273 28.738 -0.263 0.000 1.131 796 Q HN 0.863 nan 8.270 nan 0.000 0.501 797 G N -0.380 107.608 108.800 -1.353 0.000 2.519 797 G HA2 0.398 4.361 3.960 0.005 0.000 0.292 797 G HA3 0.398 4.361 3.960 0.005 0.000 0.292 797 G C -0.403 173.882 174.900 -1.025 0.000 1.507 797 G CA -0.255 43.847 45.100 -1.663 0.000 0.806 797 G HN -0.058 nan 8.290 nan 0.000 0.523 798 A N -0.044 122.303 122.820 -0.789 0.000 2.119 798 A HA 0.090 4.413 4.320 0.005 0.000 0.217 798 A C 1.384 178.873 177.584 -0.158 0.000 1.153 798 A CA 1.501 53.422 52.037 -0.193 0.000 0.692 798 A CB -0.576 18.433 19.000 0.015 0.000 0.799 798 A HN 1.017 nan 8.150 nan 0.000 0.458 799 N N -0.992 117.563 118.700 -0.240 0.000 2.467 799 N HA 0.080 4.822 4.740 0.005 0.000 0.278 799 N C 1.043 176.424 175.510 -0.214 0.000 1.306 799 N CA 0.250 53.207 53.050 -0.155 0.000 0.905 799 N CB 0.049 38.462 38.487 -0.124 0.000 1.236 799 N HN 0.599 nan 8.380 nan 0.000 0.509 800 Q N -0.164 119.424 119.800 -0.352 0.000 2.364 800 Q HA -0.031 4.311 4.340 0.005 0.000 0.207 800 Q C -0.367 175.328 176.000 -0.509 0.000 0.970 800 Q CA 0.407 55.893 55.803 -0.528 0.000 0.888 800 Q CB 0.149 28.395 28.738 -0.820 0.000 0.951 800 Q HN 0.391 nan 8.270 nan 0.000 0.469 801 W N 2.162 123.415 121.300 -0.078 0.000 2.666 801 W HA 0.362 5.025 4.660 0.005 0.000 0.334 801 W C -0.435 176.047 176.519 -0.062 0.000 1.051 801 W CA -0.951 56.360 57.345 -0.056 0.000 1.224 801 W CB 1.281 30.714 29.460 -0.045 0.000 1.405 801 W HN 0.225 nan 8.180 nan 0.000 0.513 802 N N 0.028 118.836 118.700 0.180 0.000 2.761 802 N HA 0.380 5.123 4.740 0.005 0.000 0.283 802 N C 0.726 176.241 175.510 0.009 0.000 1.377 802 N CA -0.844 52.236 53.050 0.050 0.000 0.791 802 N CB 0.672 39.164 38.487 0.008 0.000 1.540 802 N HN 0.350 nan 8.380 nan 0.000 0.539 803 L N -2.688 118.449 121.223 -0.143 0.000 2.261 803 L HA 0.087 4.429 4.340 0.005 0.000 0.216 803 L C 1.439 178.322 176.870 0.021 0.000 1.114 803 L CA 1.124 55.772 54.840 -0.319 0.000 0.777 803 L CB -0.175 41.409 42.059 -0.791 0.000 0.910 803 L HN 0.461 nan 8.230 nan 0.000 0.440 804 R N 0.438 120.964 120.500 0.043 0.000 2.223 804 R HA 0.059 4.402 4.340 0.005 0.000 0.198 804 R C 2.346 178.719 176.300 0.121 0.000 0.984 804 R CA 0.922 57.085 56.100 0.105 0.000 1.018 804 R CB 0.045 30.385 30.300 0.068 0.000 0.945 804 R HN 0.654 nan 8.270 nan 0.000 0.479 805 S N 0.195 115.970 115.700 0.126 0.000 2.524 805 S HA -0.004 4.469 4.470 0.005 0.000 0.216 805 S C 1.808 176.504 174.600 0.160 0.000 0.987 805 S CA -0.106 58.192 58.200 0.163 0.000 0.909 805 S CB 0.084 63.412 63.200 0.213 0.000 0.781 805 S HN 0.122 nan 8.310 nan 0.000 0.521 806 L N 3.016 124.305 121.223 0.110 0.000 2.042 806 L HA 0.111 4.454 4.340 0.005 0.000 0.210 806 L C -1.149 175.666 176.870 -0.091 0.000 1.076 806 L CA 1.823 56.640 54.840 -0.038 0.000 0.749 806 L CB -1.457 40.576 42.059 -0.044 0.000 0.893 806 L HN 0.133 nan 8.230 nan 0.000 0.432 807 P HA -0.246 nan 4.420 nan 0.000 0.216 807 P C 1.521 178.836 177.300 0.025 0.000 1.153 807 P CA 1.659 64.791 63.100 0.054 0.000 0.858 807 P CB -0.073 31.716 31.700 0.148 0.000 0.789 808 Q N -0.507 119.323 119.800 0.051 0.000 2.119 808 Q HA -0.237 4.106 4.340 0.005 0.000 0.201 808 Q C 2.351 178.373 176.000 0.038 0.000 0.972 808 Q CA 1.318 57.157 55.803 0.060 0.000 0.847 808 Q CB -0.211 28.587 28.738 0.099 0.000 0.903 808 Q HN -0.107 nan 8.270 nan 0.000 0.433 809 R N 0.585 121.078 120.500 -0.012 0.000 2.080 809 R HA -0.128 4.215 4.340 0.005 0.000 0.236 809 R C 2.033 178.256 176.300 -0.129 0.000 1.137 809 R CA 1.797 57.817 56.100 -0.133 0.000 0.943 809 R CB -0.815 29.165 30.300 -0.533 0.000 0.846 809 R HN 0.380 nan 8.270 nan 0.000 0.431 810 L N 0.372 121.508 121.223 -0.145 0.000 2.131 810 L HA -0.149 4.194 4.340 0.005 0.000 0.210 810 L C 1.862 178.703 176.870 -0.049 0.000 1.092 810 L CA 1.415 56.182 54.840 -0.121 0.000 0.759 810 L CB -0.556 41.407 42.059 -0.159 0.000 0.903 810 L HN 0.261 nan 8.230 nan 0.000 0.435 811 D N 0.090 120.477 120.400 -0.020 0.000 2.123 811 D HA -0.147 4.496 4.640 0.005 0.000 0.200 811 D C 2.102 178.411 176.300 0.016 0.000 0.976 811 D CA 1.059 55.062 54.000 0.004 0.000 0.831 811 D CB 0.026 40.837 40.800 0.019 0.000 0.974 811 D HN 0.415 nan 8.370 nan 0.000 0.469 812 E N 0.438 120.653 120.200 0.026 0.000 2.077 812 E HA -0.094 4.259 4.350 0.005 0.000 0.193 812 E C 2.360 178.986 176.600 0.043 0.000 0.989 812 E CA 0.387 56.813 56.400 0.044 0.000 0.800 812 E CB -0.040 29.704 29.700 0.075 0.000 0.746 812 E HN 0.245 nan 8.360 nan 0.000 0.452 813 L N 0.321 121.565 121.223 0.035 0.000 2.093 813 L HA -0.073 4.270 4.340 0.005 0.000 0.208 813 L C 1.118 178.016 176.870 0.047 0.000 1.085 813 L CA 0.433 55.309 54.840 0.061 0.000 0.755 813 L CB -0.437 41.655 42.059 0.054 0.000 0.904 813 L HN 0.130 nan 8.230 nan 0.000 0.435 814 A N 0.203 123.037 122.820 0.023 0.000 2.466 814 A HA -0.119 4.203 4.320 0.005 0.000 0.295 814 A C 1.334 178.932 177.584 0.023 0.000 1.465 814 A CA 0.900 52.948 52.037 0.017 0.000 0.744 814 A CB -1.793 17.218 19.000 0.018 0.000 1.098 814 A HN 0.924 nan 8.150 nan 0.000 0.402 815 G N -1.139 107.673 108.800 0.021 0.000 2.358 815 G HA2 -0.220 3.743 3.960 0.005 0.000 0.224 815 G HA3 -0.220 3.743 3.960 0.005 0.000 0.224 815 G C -0.022 174.920 174.900 0.070 0.000 1.073 815 G CA 0.461 45.579 45.100 0.030 0.000 0.635 815 G HN 1.084 nan 8.290 nan 0.000 0.509 816 D N 2.116 122.582 120.400 0.109 0.000 2.520 816 D HA 0.383 5.025 4.640 0.005 0.000 0.243 816 D C -0.354 176.103 176.300 0.262 0.000 1.160 816 D CA 0.721 54.853 54.000 0.221 0.000 0.877 816 D CB 1.113 42.060 40.800 0.245 0.000 1.150 816 D HN 0.334 nan 8.370 nan 0.000 0.494 817 D N 3.018 123.573 120.400 0.258 0.000 2.414 817 D HA 0.243 4.886 4.640 0.005 0.000 0.232 817 D C -1.940 174.337 176.300 -0.039 0.000 1.070 817 D CA -2.320 51.738 54.000 0.096 0.000 0.839 817 D CB 1.807 42.658 40.800 0.086 0.000 1.079 817 D HN -0.069 nan 8.370 nan 0.000 0.521 818 P HA -0.063 nan 4.420 nan 0.000 0.217 818 P C 0.288 177.659 177.300 0.117 0.000 1.148 818 P CA 0.927 63.438 63.100 -0.981 0.000 0.828 818 P CB 0.129 31.320 31.700 -0.849 0.000 0.783 819 W N -1.379 119.872 121.300 -0.081 0.000 3.015 819 W HA 0.541 5.203 4.660 0.004 0.000 0.429 819 W C 1.561 178.109 176.519 0.050 0.000 0.976 819 W CA -1.063 56.327 57.345 0.075 0.000 2.086 819 W CB -1.431 27.976 29.460 -0.088 0.000 1.125 819 W HN -0.056 nan 8.180 nan 0.000 0.721 820 A N 0.127 123.119 122.820 0.286 0.000 1.986 820 A HA -0.198 4.125 4.320 0.005 0.000 0.220 820 A C 1.534 179.233 177.584 0.190 0.000 1.171 820 A CA 1.971 54.131 52.037 0.205 0.000 0.640 820 A CB -0.181 18.939 19.000 0.199 0.000 0.811 820 A HN 0.081 nan 8.150 nan 0.000 0.451 821 D N -2.533 118.031 120.400 0.274 0.000 2.342 821 D HA 0.102 4.745 4.640 0.005 0.000 0.221 821 D C 0.984 177.367 176.300 0.139 0.000 1.101 821 D CA -0.068 54.075 54.000 0.239 0.000 0.837 821 D CB -0.155 40.820 40.800 0.290 0.000 0.938 821 D HN 0.633 nan 8.370 nan 0.000 0.508 822 Y N 2.386 122.477 120.300 -0.350 0.000 2.060 822 Y HA -0.221 4.331 4.550 0.003 0.000 0.276 822 Y C 2.485 178.174 175.900 -0.352 0.000 1.127 822 Y CA 2.172 59.741 58.100 -0.885 0.000 1.104 822 Y CB -0.170 37.649 38.460 -1.069 0.000 0.983 822 Y HN 0.011 nan 8.280 nan 0.000 0.483 823 A N -0.101 122.789 122.820 0.116 0.000 2.032 823 A HA -0.188 4.135 4.320 0.005 0.000 0.221 823 A C 2.235 179.813 177.584 -0.009 0.000 1.165 823 A CA 1.830 53.923 52.037 0.094 0.000 0.645 823 A CB -1.649 17.406 19.000 0.091 0.000 0.807 823 A HN 0.657 nan 8.150 nan 0.000 0.453 824 G N -1.635 107.158 108.800 -0.012 0.000 2.880 824 G HA2 0.248 4.210 3.960 0.005 0.000 0.209 824 G HA3 0.248 4.210 3.960 0.005 0.000 0.209 824 G C 0.564 175.446 174.900 -0.029 0.000 1.157 824 G CA 0.615 45.710 45.100 -0.008 0.000 0.779 824 G HN 0.372 nan 8.290 nan 0.000 0.539 825 T N 2.194 116.703 114.554 -0.075 0.000 2.870 825 T HA 0.377 4.730 4.350 0.005 0.000 0.300 825 T C -0.032 174.614 174.700 -0.090 0.000 0.989 825 T CA 0.151 62.208 62.100 -0.072 0.000 1.139 825 T CB 0.956 69.771 68.868 -0.089 0.000 0.920 825 T HN -0.005 nan 8.240 nan 0.000 0.537 826 R N 4.044 124.510 120.500 -0.056 0.000 2.468 826 R HA 0.310 4.653 4.340 0.005 0.000 0.302 826 R C -0.378 175.898 176.300 -0.041 0.000 1.041 826 R CA -0.581 55.490 56.100 -0.049 0.000 0.899 826 R CB 1.641 31.921 30.300 -0.033 0.000 1.167 826 R HN 0.835 nan 8.270 nan 0.000 0.483 827 Q N 2.080 121.855 119.800 -0.041 0.000 2.462 827 Q HA 0.664 5.007 4.340 0.005 0.000 0.285 827 Q C -0.859 175.137 176.000 -0.006 0.000 1.035 827 Q CA -1.221 54.564 55.803 -0.029 0.000 0.799 827 Q CB 2.960 31.675 28.738 -0.038 0.000 1.452 827 Q HN 0.569 nan 8.270 nan 0.000 0.404 828 R N 0.249 120.749 120.500 0.000 0.000 2.817 828 R HA 0.639 4.982 4.340 0.005 0.000 0.268 828 R C -1.148 175.120 176.300 -0.052 0.000 1.027 828 R CA -0.972 55.167 56.100 0.066 0.000 0.928 828 R CB 1.148 31.504 30.300 0.093 0.000 1.228 828 R HN 0.629 nan 8.270 nan 0.000 0.469 829 I N 2.508 123.020 120.570 -0.097 0.000 2.452 829 I HA 0.120 4.293 4.170 0.005 0.000 0.287 829 I C 0.322 176.342 176.117 -0.161 0.000 1.079 829 I CA 0.010 61.055 61.300 -0.425 0.000 1.387 829 I CB 1.290 38.809 38.000 -0.800 0.000 1.404 829 I HN 0.761 nan 8.210 nan 0.000 0.522 830 S N 4.661 120.274 115.700 -0.146 0.000 2.648 830 S HA 0.633 5.106 4.470 0.005 0.000 0.305 830 S C 0.847 175.424 174.600 -0.039 0.000 1.094 830 S CA -0.304 57.859 58.200 -0.062 0.000 0.983 830 S CB 1.921 65.099 63.200 -0.037 0.000 1.101 830 S HN 0.660 nan 8.310 nan 0.000 0.514 831 A N 1.328 124.135 122.820 -0.022 0.000 1.940 831 A HA 0.145 4.468 4.320 0.005 0.000 0.219 831 A C 2.310 179.894 177.584 -0.000 0.000 1.176 831 A CA 1.909 53.940 52.037 -0.009 0.000 0.631 831 A CB -1.642 17.352 19.000 -0.009 0.000 0.814 831 A HN 1.417 nan 8.150 nan 0.000 0.446 832 A N -0.667 122.151 122.820 -0.004 0.000 1.933 832 A HA -0.126 4.197 4.320 0.005 0.000 0.218 832 A C 2.236 179.825 177.584 0.009 0.000 1.175 832 A CA 1.818 53.855 52.037 -0.001 0.000 0.628 832 A CB -0.506 18.492 19.000 -0.004 0.000 0.814 832 A HN 0.542 nan 8.150 nan 0.000 0.444 833 M N -1.214 118.404 119.600 0.031 0.000 2.132 833 M HA -0.128 4.355 4.480 0.005 0.000 0.263 833 M C 2.364 178.721 176.300 0.095 0.000 1.065 833 M CA 1.364 56.717 55.300 0.088 0.000 1.122 833 M CB -0.260 32.450 32.600 0.184 0.000 1.365 833 M HN 0.341 nan 8.290 nan 0.000 0.411 834 R N -0.398 120.159 120.500 0.095 0.000 2.096 834 R HA -0.075 4.268 4.340 0.005 0.000 0.235 834 R C 2.270 178.569 176.300 -0.003 0.000 1.127 834 R CA 1.074 57.212 56.100 0.063 0.000 0.968 834 R CB -0.291 30.041 30.300 0.055 0.000 0.861 834 R HN 0.409 nan 8.270 nan 0.000 0.440 835 R N 0.823 121.320 120.500 -0.005 0.000 2.073 835 R HA -0.155 4.188 4.340 0.005 0.000 0.234 835 R C 2.257 178.534 176.300 -0.039 0.000 1.134 835 R CA 1.547 57.637 56.100 -0.016 0.000 0.952 835 R CB -0.193 30.101 30.300 -0.010 0.000 0.850 835 R HN 0.377 nan 8.270 nan 0.000 0.433 836 Q N 0.122 119.886 119.800 -0.060 0.000 2.226 836 Q HA -0.031 4.312 4.340 0.005 0.000 0.204 836 Q C 0.745 176.595 176.000 -0.250 0.000 0.975 836 Q CA 0.691 56.427 55.803 -0.112 0.000 0.866 836 Q CB 0.044 28.716 28.738 -0.110 0.000 0.915 836 Q HN 0.278 nan 8.270 nan 0.000 0.440 837 L N 0.000 121.071 121.223 -0.253 0.000 2.949 837 L HA 0.000 4.343 4.340 0.005 0.000 0.249 837 L CA 0.000 54.623 54.840 -0.361 0.000 0.813 837 L CB 0.000 41.853 42.059 -0.343 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502