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 2faq_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 0.000 176.296 176.300 -0.006 0.000 0.893 543 R CA 0.000 56.100 56.100 0.000 0.000 0.921 543 R CB 0.000 30.302 30.300 0.003 0.000 0.687 544 A N 0.893 123.706 122.820 -0.011 0.000 2.070 544 A HA 0.064 4.386 4.320 0.004 0.000 0.220 544 A C 1.923 179.492 177.584 -0.026 0.000 1.159 544 A CA 1.849 53.875 52.037 -0.019 0.000 0.656 544 A CB -0.074 18.913 19.000 -0.020 0.000 0.800 544 A HN 0.340 nan 8.150 nan 0.000 0.453 545 A N -0.775 122.033 122.820 -0.019 0.000 2.308 545 A HA 0.318 4.641 4.320 0.004 0.000 0.217 545 A C 1.321 178.897 177.584 -0.014 0.000 1.216 545 A CA 1.155 53.176 52.037 -0.026 0.000 0.864 545 A CB -0.356 18.634 19.000 -0.017 0.000 0.902 545 A HN 0.656 nan 8.150 nan 0.000 0.499 546 T N -4.395 110.157 114.554 -0.003 0.000 3.415 546 T HA 0.516 4.869 4.350 0.004 0.000 0.282 546 T C 0.555 175.258 174.700 0.007 0.000 1.007 546 T CA 0.571 62.680 62.100 0.015 0.000 0.958 546 T CB -0.266 68.621 68.868 0.032 0.000 1.171 546 T HN 1.631 nan 8.240 nan 0.000 0.500 547 A N 0.295 123.108 122.820 -0.012 0.000 2.748 547 A HA 0.111 4.433 4.320 0.004 0.000 0.297 547 A C 1.946 179.524 177.584 -0.010 0.000 1.508 547 A CA 1.032 53.058 52.037 -0.017 0.000 0.799 547 A CB -2.214 16.776 19.000 -0.017 0.000 1.011 547 A HN 2.378 nan 8.150 nan 0.000 0.500 548 G N -3.744 105.051 108.800 -0.007 0.000 2.189 548 G HA2 -0.061 3.901 3.960 0.004 0.000 0.267 548 G HA3 -0.061 3.901 3.960 0.004 0.000 0.267 548 G C 0.365 175.268 174.900 0.004 0.000 0.975 548 G CA 0.617 45.715 45.100 -0.004 0.000 0.644 548 G HN 1.845 nan 8.290 nan 0.000 0.537 549 V N 1.130 121.050 119.914 0.010 0.000 2.465 549 V HA 0.471 4.593 4.120 0.004 0.000 0.279 549 V C 1.055 177.162 176.094 0.022 0.000 1.045 549 V CA -0.635 61.675 62.300 0.017 0.000 0.938 549 V CB 1.564 33.402 31.823 0.024 0.000 0.986 549 V HN 0.480 nan 8.190 nan 0.000 0.467 550 R N 4.904 125.417 120.500 0.022 0.000 2.347 550 R HA 0.336 4.678 4.340 0.004 0.000 0.304 550 R C -0.926 175.394 176.300 0.034 0.000 1.072 550 R CA -0.495 55.619 56.100 0.023 0.000 0.980 550 R CB 0.423 30.735 30.300 0.019 0.000 0.986 550 R HN 0.546 nan 8.270 nan 0.000 0.448 551 I N 4.695 125.288 120.570 0.037 0.000 2.328 551 I HA 0.107 4.280 4.170 0.004 0.000 0.287 551 I C 0.440 176.590 176.117 0.055 0.000 1.012 551 I CA -0.302 61.029 61.300 0.052 0.000 1.195 551 I CB 0.953 38.987 38.000 0.057 0.000 1.350 551 I HN 0.690 nan 8.210 nan 0.000 0.464 552 S N 4.663 120.411 115.700 0.081 0.000 2.592 552 S HA 0.262 4.734 4.470 0.004 0.000 0.271 552 S C 0.195 174.903 174.600 0.180 0.000 1.326 552 S CA -0.206 58.060 58.200 0.111 0.000 1.024 552 S CB 0.149 63.456 63.200 0.178 0.000 0.921 552 S HN 0.713 nan 8.310 nan 0.000 0.527 553 H N 0.320 119.401 119.070 0.019 0.000 2.527 553 H HA -0.079 4.479 4.556 0.004 0.000 0.321 553 H C -1.712 173.630 175.328 0.023 0.000 1.092 553 H CA 0.925 56.984 56.048 0.019 0.000 1.118 553 H CB -1.713 28.060 29.762 0.018 0.000 1.536 553 H HN 0.592 nan 8.280 nan 0.000 0.407 554 P HA -0.227 nan 4.420 nan 0.000 0.217 554 P C 1.094 178.434 177.300 0.067 0.000 1.148 554 P CA 1.364 64.504 63.100 0.067 0.000 0.828 554 P CB 0.408 32.131 31.700 0.039 0.000 0.783 555 Q N -0.212 119.624 119.800 0.060 0.000 2.403 555 Q HA 0.021 4.364 4.340 0.004 0.000 0.203 555 Q C 1.183 177.221 176.000 0.065 0.000 0.932 555 Q CA 0.188 56.023 55.803 0.054 0.000 0.945 555 Q CB -0.485 28.275 28.738 0.037 0.000 1.045 555 Q HN 0.546 nan 8.270 nan 0.000 0.511 556 R N 0.286 120.840 120.500 0.090 0.000 2.623 556 R HA 0.220 4.562 4.340 0.004 0.000 0.271 556 R C -0.393 175.938 176.300 0.053 0.000 1.043 556 R CA -0.147 55.998 56.100 0.075 0.000 1.083 556 R CB 0.352 30.699 30.300 0.079 0.000 0.974 556 R HN -0.062 nan 8.270 nan 0.000 0.436 557 L N 3.892 125.138 121.223 0.039 0.000 2.319 557 L HA 0.110 4.453 4.340 0.004 0.000 0.280 557 L C 1.268 178.154 176.870 0.027 0.000 1.099 557 L CA -0.611 54.248 54.840 0.031 0.000 0.828 557 L CB 1.035 43.108 42.059 0.024 0.000 1.150 557 L HN 0.755 nan 8.230 nan 0.000 0.442 558 I N 0.967 121.554 120.570 0.028 0.000 2.400 558 I HA 0.010 4.183 4.170 0.004 0.000 0.248 558 I C 0.603 176.730 176.117 0.016 0.000 1.109 558 I CA 1.217 62.532 61.300 0.025 0.000 1.425 558 I CB -0.366 37.653 38.000 0.032 0.000 1.094 558 I HN 0.631 nan 8.210 nan 0.000 0.425 559 D N 0.434 120.841 120.400 0.013 0.000 2.402 559 D HA 0.252 4.895 4.640 0.004 0.000 0.252 559 D C -2.189 174.115 176.300 0.007 0.000 1.294 559 D CA -1.953 52.051 54.000 0.007 0.000 0.948 559 D CB 2.188 42.988 40.800 -0.001 0.000 1.202 559 D HN -0.170 nan 8.370 nan 0.000 0.561 560 P HA -0.102 nan 4.420 nan 0.000 0.220 560 P C 1.410 178.712 177.300 0.004 0.000 1.148 560 P CA 0.912 64.016 63.100 0.007 0.000 0.803 560 P CB 0.259 31.963 31.700 0.007 0.000 0.782 561 S N 0.116 115.816 115.700 0.000 0.000 2.419 561 S HA -0.150 4.322 4.470 0.004 0.000 0.233 561 S C 1.602 176.200 174.600 -0.003 0.000 1.016 561 S CA 1.425 59.623 58.200 -0.003 0.000 0.974 561 S CB -1.327 61.868 63.200 -0.007 0.000 0.786 561 S HN 0.358 nan 8.310 nan 0.000 0.492 562 I N -3.935 116.634 120.570 -0.002 0.000 4.147 562 I HA 0.366 4.538 4.170 0.004 0.000 0.329 562 I C -0.281 175.839 176.117 0.005 0.000 1.424 562 I CA -0.499 60.800 61.300 -0.001 0.000 1.127 562 I CB 0.139 38.135 38.000 -0.006 0.000 1.128 562 I HN -0.065 nan 8.210 nan 0.000 0.417 563 Q N 1.479 121.283 119.800 0.008 0.000 2.463 563 Q HA -0.171 4.171 4.340 0.004 0.000 0.299 563 Q C 0.184 176.195 176.000 0.018 0.000 1.353 563 Q CA 1.018 56.829 55.803 0.013 0.000 0.828 563 Q CB -1.732 27.015 28.738 0.014 0.000 1.157 563 Q HN 0.790 nan 8.270 nan 0.000 0.436 564 A N 0.786 123.616 122.820 0.016 0.000 2.276 564 A HA 0.592 4.914 4.320 0.004 0.000 0.300 564 A C 0.768 178.371 177.584 0.031 0.000 1.235 564 A CA 0.296 52.345 52.037 0.021 0.000 0.867 564 A CB 0.628 19.632 19.000 0.008 0.000 1.137 564 A HN 0.435 nan 8.150 nan 0.000 0.527 565 S N 2.146 117.872 115.700 0.042 0.000 2.693 565 S HA 0.315 4.787 4.470 0.004 0.000 0.276 565 S C 1.106 175.745 174.600 0.065 0.000 1.192 565 S CA -0.171 58.059 58.200 0.050 0.000 0.994 565 S CB 1.138 64.368 63.200 0.051 0.000 1.012 565 S HN 0.753 nan 8.310 nan 0.000 0.550 566 K N -0.590 119.851 120.400 0.069 0.000 2.097 566 K HA -0.099 4.224 4.320 0.004 0.000 0.206 566 K C 1.921 178.579 176.600 0.095 0.000 1.049 566 K CA 1.177 57.512 56.287 0.080 0.000 0.933 566 K CB -0.429 32.118 32.500 0.078 0.000 0.717 566 K HN 0.584 nan 8.250 nan 0.000 0.442 567 L N 1.955 123.229 121.223 0.084 0.000 2.046 567 L HA -0.142 4.201 4.340 0.004 0.000 0.208 567 L C 2.178 179.110 176.870 0.104 0.000 1.077 567 L CA 1.862 56.753 54.840 0.085 0.000 0.747 567 L CB -0.517 41.580 42.059 0.064 0.000 0.896 567 L HN 0.271 nan 8.230 nan 0.000 0.432 568 E N -0.846 119.414 120.200 0.099 0.000 2.077 568 E HA -0.263 4.090 4.350 0.004 0.000 0.193 568 E C 2.190 178.896 176.600 0.176 0.000 0.989 568 E CA 1.398 57.868 56.400 0.117 0.000 0.800 568 E CB -0.186 29.567 29.700 0.088 0.000 0.746 568 E HN 0.459 nan 8.360 nan 0.000 0.452 569 L N 0.711 122.039 121.223 0.176 0.000 2.046 569 L HA -0.086 4.256 4.340 0.004 0.000 0.208 569 L C 2.235 179.363 176.870 0.429 0.000 1.077 569 L CA 2.098 57.100 54.840 0.271 0.000 0.747 569 L CB -0.650 41.533 42.059 0.207 0.000 0.896 569 L HN 0.147 nan 8.230 nan 0.000 0.432 570 A N -0.771 122.215 122.820 0.277 0.000 1.902 570 A HA -0.221 4.102 4.320 0.004 0.000 0.217 570 A C 2.141 179.869 177.584 0.240 0.000 1.181 570 A CA 1.786 53.973 52.037 0.250 0.000 0.623 570 A CB -0.642 18.444 19.000 0.144 0.000 0.818 570 A HN 0.602 nan 8.150 nan 0.000 0.443 571 E N -1.439 118.872 120.200 0.184 0.000 2.153 571 E HA -0.176 4.176 4.350 0.004 0.000 0.194 571 E C 1.710 178.380 176.600 0.117 0.000 0.988 571 E CA 1.193 57.662 56.400 0.115 0.000 0.811 571 E CB -0.268 29.484 29.700 0.087 0.000 0.746 571 E HN 0.741 nan 8.360 nan 0.000 0.466 572 F N 1.392 121.383 119.950 0.068 0.000 2.146 572 F HA -0.189 4.341 4.527 0.004 0.000 0.298 572 F C 2.216 178.007 175.800 -0.016 0.000 1.096 572 F CA 1.581 59.609 58.000 0.047 0.000 1.275 572 F CB -0.031 38.993 39.000 0.039 0.000 1.008 572 F HN 0.048 nan 8.300 nan 0.000 0.480 573 H N -0.386 118.822 119.070 0.231 0.000 2.462 573 H HA 0.034 4.592 4.556 0.004 0.000 0.292 573 H C 2.303 177.592 175.328 -0.066 0.000 1.049 573 H CA 1.042 57.144 56.048 0.089 0.000 1.334 573 H CB -0.420 29.456 29.762 0.190 0.000 1.404 573 H HN 0.436 nan 8.280 nan 0.000 0.544 574 A N 1.318 124.155 122.820 0.029 0.000 1.854 574 A HA -0.142 4.181 4.320 0.004 0.000 0.214 574 A C 2.464 179.930 177.584 -0.197 0.000 1.192 574 A CA 1.211 53.213 52.037 -0.058 0.000 0.611 574 A CB -0.447 18.534 19.000 -0.033 0.000 0.832 574 A HN 0.252 nan 8.150 nan 0.000 0.442 575 R N -1.702 118.602 120.500 -0.327 0.000 2.081 575 R HA -0.139 4.204 4.340 0.004 0.000 0.235 575 R C 0.617 176.444 176.300 -0.789 0.000 1.131 575 R CA 1.751 57.495 56.100 -0.595 0.000 0.960 575 R CB -0.265 29.547 30.300 -0.814 0.000 0.856 575 R HN 0.628 nan 8.270 nan 0.000 0.436 576 Y N -0.666 119.370 120.300 -0.440 0.000 2.658 576 Y HA 0.341 4.894 4.550 0.004 0.000 0.276 576 Y C 1.521 177.216 175.900 -0.342 0.000 1.167 576 Y CA -0.194 57.619 58.100 -0.478 0.000 1.230 576 Y CB 0.581 38.579 38.460 -0.771 0.000 1.144 576 Y HN 0.165 nan 8.280 nan 0.000 0.529 577 A N 0.303 123.023 122.820 -0.167 0.000 1.892 577 A HA -0.243 4.080 4.320 0.004 0.000 0.218 577 A C 1.877 179.398 177.584 -0.105 0.000 1.188 577 A CA 2.346 54.317 52.037 -0.110 0.000 0.631 577 A CB -0.410 18.531 19.000 -0.097 0.000 0.822 577 A HN 0.355 nan 8.150 nan 0.000 0.447 578 D N -0.066 120.266 120.400 -0.114 0.000 2.149 578 D HA -0.127 4.515 4.640 0.004 0.000 0.198 578 D C 1.941 178.177 176.300 -0.106 0.000 0.990 578 D CA 0.954 54.894 54.000 -0.101 0.000 0.839 578 D CB -0.351 40.388 40.800 -0.102 0.000 0.948 578 D HN 0.466 nan 8.370 nan 0.000 0.460 579 L N -0.133 121.003 121.223 -0.145 0.000 2.027 579 L HA -0.170 4.172 4.340 0.004 0.000 0.206 579 L C 2.348 179.179 176.870 -0.066 0.000 1.074 579 L CA 0.610 55.328 54.840 -0.204 0.000 0.745 579 L CB -0.263 41.512 42.059 -0.473 0.000 0.898 579 L HN 0.052 nan 8.230 nan 0.000 0.433 580 L N -0.580 120.617 121.223 -0.044 0.000 2.083 580 L HA -0.202 4.140 4.340 0.004 0.000 0.209 580 L C 2.322 179.179 176.870 -0.021 0.000 1.083 580 L CA 1.488 56.334 54.840 0.009 0.000 0.752 580 L CB -0.507 41.547 42.059 -0.009 0.000 0.899 580 L HN 0.164 nan 8.230 nan 0.000 0.433 581 L N -1.191 120.000 121.223 -0.053 0.000 2.362 581 L HA -0.167 4.176 4.340 0.004 0.000 0.219 581 L C 2.537 179.389 176.870 -0.030 0.000 1.134 581 L CA 0.654 55.463 54.840 -0.051 0.000 0.807 581 L CB -0.419 41.603 42.059 -0.062 0.000 0.927 581 L HN 0.222 nan 8.230 nan 0.000 0.447 582 R N -0.173 120.313 120.500 -0.023 0.000 2.159 582 R HA -0.213 4.130 4.340 0.004 0.000 0.237 582 R C 1.556 177.847 176.300 -0.015 0.000 1.131 582 R CA 1.777 57.868 56.100 -0.016 0.000 0.982 582 R CB -0.185 30.112 30.300 -0.006 0.000 0.868 582 R HN 0.384 nan 8.270 nan 0.000 0.453 583 D N -0.851 119.550 120.400 0.002 0.000 2.525 583 D HA -0.003 4.639 4.640 0.004 0.000 0.248 583 D C 1.366 177.682 176.300 0.026 0.000 1.000 583 D CA 0.193 54.201 54.000 0.014 0.000 0.923 583 D CB 0.310 41.138 40.800 0.046 0.000 1.101 583 D HN -0.077 nan 8.370 nan 0.000 0.493 584 L N 0.707 121.936 121.223 0.010 0.000 2.240 584 L HA 0.228 4.571 4.340 0.004 0.000 0.211 584 L C 2.307 179.166 176.870 -0.019 0.000 1.106 584 L CA 0.692 55.532 54.840 -0.001 0.000 0.793 584 L CB -0.623 41.408 42.059 -0.047 0.000 0.927 584 L HN 0.006 nan 8.230 nan 0.000 0.446 585 R N 0.239 120.724 120.500 -0.025 0.000 2.134 585 R HA -0.207 4.135 4.340 0.004 0.000 0.248 585 R C 0.867 177.154 176.300 -0.022 0.000 1.143 585 R CA 1.799 57.882 56.100 -0.028 0.000 0.957 585 R CB 0.087 30.372 30.300 -0.024 0.000 0.867 585 R HN 0.293 nan 8.270 nan 0.000 0.441 586 E N -0.249 119.946 120.200 -0.009 0.000 2.624 586 E HA 0.136 4.489 4.350 0.004 0.000 0.210 586 E C -0.413 176.183 176.600 -0.006 0.000 0.997 586 E CA 0.036 56.432 56.400 -0.007 0.000 0.999 586 E CB 0.910 30.614 29.700 0.007 0.000 1.040 586 E HN 0.293 nan 8.360 nan 0.000 0.469 587 R N 0.767 121.262 120.500 -0.008 0.000 2.740 587 R HA 0.468 4.810 4.340 0.004 0.000 0.282 587 R C -2.669 173.571 176.300 -0.099 0.000 0.969 587 R CA -2.062 54.033 56.100 -0.009 0.000 0.918 587 R CB 1.407 31.758 30.300 0.084 0.000 1.175 587 R HN -0.169 nan 8.270 nan 0.000 0.464 588 P HA 0.071 nan 4.420 nan 0.000 0.272 588 P C -1.156 176.020 177.300 -0.207 0.000 1.223 588 P CA -0.330 62.478 63.100 -0.487 0.000 0.784 588 P CB 0.845 31.736 31.700 -1.348 0.000 0.923 589 V N 1.971 121.825 119.914 -0.099 0.000 2.789 589 V HA 0.509 4.632 4.120 0.004 0.000 0.311 589 V C -0.789 175.320 176.094 0.025 0.000 1.073 589 V CA -0.365 61.978 62.300 0.073 0.000 0.921 589 V CB 2.289 34.182 31.823 0.118 0.000 1.009 589 V HN 0.442 nan 8.190 nan 0.000 0.426 590 S N 6.147 121.867 115.700 0.033 0.000 2.509 590 S HA 0.761 5.233 4.470 0.004 0.000 0.297 590 S C -0.737 173.650 174.600 -0.355 0.000 1.118 590 S CA -0.511 57.515 58.200 -0.290 0.000 1.074 590 S CB 1.370 64.306 63.200 -0.440 0.000 1.038 590 S HN 0.629 nan 8.310 nan 0.000 0.498 591 L N 2.005 122.890 121.223 -0.562 0.000 2.334 591 L HA 0.681 5.023 4.340 0.004 0.000 0.273 591 L C -0.892 175.619 176.870 -0.598 0.000 1.013 591 L CA -1.020 53.520 54.840 -0.499 0.000 0.816 591 L CB 1.496 43.326 42.059 -0.381 0.000 1.278 591 L HN 0.279 nan 8.230 nan 0.000 0.431 592 V N 2.857 122.528 119.914 -0.405 0.000 2.313 592 V HA 0.413 4.535 4.120 0.004 0.000 0.278 592 V C -0.064 175.922 176.094 -0.179 0.000 1.017 592 V CA -0.507 61.665 62.300 -0.212 0.000 0.823 592 V CB 1.140 32.942 31.823 -0.036 0.000 1.010 592 V HN 0.679 nan 8.190 nan 0.000 0.443 593 R N 2.999 123.433 120.500 -0.109 0.000 2.407 593 R HA 0.707 5.050 4.340 0.004 0.000 0.303 593 R C 0.394 176.724 176.300 0.050 0.000 0.981 593 R CA -0.464 55.619 56.100 -0.028 0.000 0.905 593 R CB 1.895 32.224 30.300 0.048 0.000 1.099 593 R HN 0.799 nan 8.270 nan 0.000 0.459 594 G N 3.379 112.193 108.800 0.023 0.000 3.418 594 G HA2 0.182 4.145 3.960 0.004 0.000 0.325 594 G HA3 0.182 4.145 3.960 0.004 0.000 0.325 594 G C -1.631 173.281 174.900 0.020 0.000 1.556 594 G CA -1.095 44.024 45.100 0.032 0.000 1.047 594 G HN 0.424 nan 8.290 nan 0.000 0.500 595 P HA -0.082 nan 4.420 nan 0.000 0.219 595 P C 0.109 177.399 177.300 -0.017 0.000 1.146 595 P CA 1.074 64.172 63.100 -0.004 0.000 0.808 595 P CB 0.632 32.325 31.700 -0.012 0.000 0.779 596 D N -0.644 119.751 120.400 -0.007 0.000 2.538 596 D HA 0.289 4.932 4.640 0.004 0.000 0.231 596 D C 1.074 177.376 176.300 0.002 0.000 1.229 596 D CA 0.293 54.287 54.000 -0.009 0.000 0.828 596 D CB 0.937 41.730 40.800 -0.010 0.000 1.035 596 D HN 0.156 nan 8.370 nan 0.000 0.495 597 G N 2.007 110.811 108.800 0.008 0.000 2.760 597 G HA2 -0.278 3.685 3.960 0.004 0.000 0.246 597 G HA3 -0.278 3.685 3.960 0.004 0.000 0.246 597 G C 0.917 175.826 174.900 0.015 0.000 1.359 597 G CA -0.236 44.871 45.100 0.013 0.000 0.861 597 G HN 0.278 nan 8.290 nan 0.000 0.541 598 I N -1.782 118.797 120.570 0.015 0.000 2.916 598 I HA 0.226 4.399 4.170 0.004 0.000 0.267 598 I C 2.072 178.197 176.117 0.014 0.000 1.263 598 I CA 1.850 63.160 61.300 0.016 0.000 1.471 598 I CB -0.430 37.579 38.000 0.014 0.000 1.089 598 I HN 0.734 nan 8.210 nan 0.000 0.468 599 G N 0.979 109.785 108.800 0.011 0.000 2.712 599 G HA2 0.297 4.259 3.960 0.004 0.000 0.212 599 G HA3 0.297 4.259 3.960 0.004 0.000 0.212 599 G C 0.792 175.697 174.900 0.008 0.000 1.142 599 G CA 0.398 45.503 45.100 0.008 0.000 0.789 599 G HN 0.578 nan 8.290 nan 0.000 0.535 600 G N -0.374 108.432 108.800 0.010 0.000 2.736 600 G HA2 0.549 4.512 3.960 0.004 0.000 0.229 600 G HA3 0.549 4.512 3.960 0.004 0.000 0.229 600 G C -0.785 174.125 174.900 0.017 0.000 1.380 600 G CA -0.488 44.617 45.100 0.009 0.000 1.040 600 G HN 0.194 nan 8.290 nan 0.000 0.568 601 E N -1.209 119.003 120.200 0.020 0.000 2.250 601 E HA 0.613 4.965 4.350 0.004 0.000 0.265 601 E C -0.354 176.279 176.600 0.055 0.000 1.033 601 E CA -0.372 56.048 56.400 0.033 0.000 0.888 601 E CB 1.665 31.382 29.700 0.028 0.000 1.151 601 E HN 0.255 nan 8.360 nan 0.000 0.412 602 L N 1.348 122.619 121.223 0.080 0.000 2.334 602 L HA 0.511 4.854 4.340 0.004 0.000 0.276 602 L C -0.874 176.121 176.870 0.207 0.000 1.014 602 L CA -1.006 53.904 54.840 0.116 0.000 0.815 602 L CB 0.929 43.044 42.059 0.093 0.000 1.268 602 L HN 0.396 nan 8.230 nan 0.000 0.428 603 F N 3.015 122.978 119.950 0.021 0.000 2.402 603 F HA 0.411 4.941 4.527 0.005 0.000 0.355 603 F C -0.928 174.896 175.800 0.040 0.000 1.123 603 F CA -1.515 56.504 58.000 0.030 0.000 1.021 603 F CB 1.087 40.085 39.000 -0.002 0.000 1.160 603 F HN 0.187 nan 8.300 nan 0.000 0.451 604 F N 7.044 126.869 119.950 -0.209 0.000 2.350 604 F HA 0.367 4.897 4.527 0.004 0.000 0.365 604 F C -0.234 175.182 175.800 -0.641 0.000 1.122 604 F CA -0.156 57.620 58.000 -0.374 0.000 1.139 604 F CB 0.381 39.254 39.000 -0.212 0.000 1.220 604 F HN 0.602 nan 8.300 nan 0.000 0.499 605 Q N 5.783 124.899 119.800 -1.140 0.000 2.293 605 Q HA 0.326 4.669 4.340 0.004 0.000 0.261 605 Q C -0.212 175.369 176.000 -0.699 0.000 0.960 605 Q CA -0.546 54.682 55.803 -0.958 0.000 0.882 605 Q CB 1.640 29.763 28.738 -1.025 0.000 1.275 605 Q HN 0.798 nan 8.270 nan 0.000 0.445 606 K N 1.609 121.734 120.400 -0.457 0.000 2.329 606 K HA 0.146 4.468 4.320 0.004 0.000 0.198 606 K C -0.311 175.979 176.600 -0.517 0.000 1.085 606 K CA 0.315 56.311 56.287 -0.485 0.000 0.961 606 K CB 0.620 32.803 32.500 -0.529 0.000 0.971 606 K HN 0.605 nan 8.250 nan 0.000 0.502 607 H N -0.809 118.221 119.070 -0.065 0.000 2.679 607 H HA 0.661 5.219 4.556 0.003 0.000 0.367 607 H C -1.249 174.084 175.328 0.009 0.000 1.162 607 H CA -1.037 55.008 56.048 -0.005 0.000 1.181 607 H CB 2.149 31.940 29.762 0.049 0.000 1.693 607 H HN 0.107 nan 8.280 nan 0.000 0.538 608 A N 0.600 123.511 122.820 0.151 0.000 2.459 608 A HA 0.645 4.967 4.320 0.004 0.000 0.296 608 A C 0.339 177.978 177.584 0.091 0.000 1.039 608 A CA -0.060 52.040 52.037 0.106 0.000 0.698 608 A CB 1.093 20.131 19.000 0.062 0.000 1.261 608 A HN 0.834 nan 8.150 nan 0.000 0.405 609 A N 1.930 124.799 122.820 0.082 0.000 1.878 609 A HA 0.228 4.551 4.320 0.004 0.000 0.213 609 A C 1.126 178.738 177.584 0.046 0.000 1.192 609 A CA 0.774 52.846 52.037 0.060 0.000 0.619 609 A CB 0.053 19.084 19.000 0.052 0.000 0.837 609 A HN 0.658 nan 8.150 nan 0.000 0.446 610 R N 0.099 120.627 120.500 0.046 0.000 2.494 610 R HA 0.458 4.800 4.340 0.004 0.000 0.284 610 R C -1.443 174.880 176.300 0.037 0.000 1.525 610 R CA -0.312 55.810 56.100 0.036 0.000 1.460 610 R CB 0.664 30.983 30.300 0.031 0.000 1.134 610 R HN 0.293 nan 8.270 nan 0.000 0.592 611 L N 1.375 122.619 121.223 0.035 0.000 2.473 611 L HA 0.122 4.465 4.340 0.004 0.000 0.268 611 L C 1.193 178.080 176.870 0.029 0.000 1.215 611 L CA 0.530 55.390 54.840 0.033 0.000 0.823 611 L CB 0.451 42.526 42.059 0.026 0.000 1.099 611 L HN 0.349 nan 8.230 nan 0.000 0.483 612 K N 2.051 122.469 120.400 0.030 0.000 2.826 612 K HA 0.405 4.727 4.320 0.004 0.000 0.206 612 K C -0.741 175.874 176.600 0.026 0.000 1.116 612 K CA -0.149 56.154 56.287 0.026 0.000 1.045 612 K CB 0.329 32.846 32.500 0.028 0.000 0.758 612 K HN 0.438 nan 8.250 nan 0.000 0.465 613 I N 2.853 123.438 120.570 0.025 0.000 2.337 613 I HA 0.246 4.419 4.170 0.004 0.000 0.285 613 I C -2.321 173.806 176.117 0.016 0.000 1.041 613 I CA -2.473 58.842 61.300 0.024 0.000 1.199 613 I CB 1.284 39.302 38.000 0.030 0.000 1.370 613 I HN -0.089 nan 8.210 nan 0.000 0.470 614 P HA 0.051 nan 4.420 nan 0.000 0.256 614 P C 0.901 178.203 177.300 0.002 0.000 1.189 614 P CA 0.789 63.894 63.100 0.008 0.000 0.808 614 P CB 0.413 32.117 31.700 0.008 0.000 0.793 615 G N 3.783 112.582 108.800 -0.001 0.000 2.316 615 G HA2 -0.197 3.765 3.960 0.004 0.000 0.203 615 G HA3 -0.197 3.765 3.960 0.004 0.000 0.203 615 G C 0.218 175.112 174.900 -0.010 0.000 0.999 615 G CA -0.578 44.518 45.100 -0.007 0.000 0.649 615 G HN 0.546 nan 8.290 nan 0.000 0.489 616 I N 2.643 123.211 120.570 -0.004 0.000 2.710 616 I HA 0.345 4.518 4.170 0.004 0.000 0.286 616 I C 0.452 176.563 176.117 -0.010 0.000 1.181 616 I CA 0.401 61.698 61.300 -0.005 0.000 1.430 616 I CB 1.114 39.118 38.000 0.007 0.000 1.367 616 I HN 0.002 nan 8.210 nan 0.000 0.577 617 V N 8.497 128.399 119.914 -0.020 0.000 2.407 617 V HA 0.264 4.386 4.120 0.004 0.000 0.278 617 V C 0.150 176.229 176.094 -0.025 0.000 1.037 617 V CA -0.676 61.610 62.300 -0.023 0.000 0.900 617 V CB 1.401 33.204 31.823 -0.032 0.000 0.983 617 V HN 0.661 nan 8.190 nan 0.000 0.459 618 Q N 4.442 124.233 119.800 -0.015 0.000 2.303 618 Q HA 0.535 4.877 4.340 0.004 0.000 0.257 618 Q C -0.681 175.310 176.000 -0.014 0.000 0.941 618 Q CA -0.356 55.442 55.803 -0.008 0.000 0.931 618 Q CB 1.745 30.488 28.738 0.008 0.000 1.215 618 Q HN 0.607 nan 8.270 nan 0.000 0.437 619 L N 0.955 122.162 121.223 -0.026 0.000 2.468 619 L HA 0.213 4.556 4.340 0.004 0.000 0.254 619 L C 0.403 177.274 176.870 0.001 0.000 1.171 619 L CA -0.718 54.103 54.840 -0.032 0.000 0.809 619 L CB 0.312 42.322 42.059 -0.082 0.000 1.155 619 L HN 0.601 nan 8.230 nan 0.000 0.473 620 D N 0.567 120.969 120.400 0.004 0.000 2.417 620 D HA 0.065 4.707 4.640 0.004 0.000 0.250 620 D C -1.806 174.522 176.300 0.045 0.000 1.166 620 D CA -1.310 52.704 54.000 0.023 0.000 0.881 620 D CB 1.274 42.087 40.800 0.022 0.000 1.164 620 D HN 0.133 nan 8.370 nan 0.000 0.467 621 P HA -0.129 nan 4.420 nan 0.000 0.218 621 P C 0.929 178.272 177.300 0.073 0.000 1.146 621 P CA 1.474 64.615 63.100 0.068 0.000 0.813 621 P CB 0.067 31.794 31.700 0.045 0.000 0.778 622 A N -0.783 122.071 122.820 0.058 0.000 2.131 622 A HA -0.157 4.165 4.320 0.004 0.000 0.220 622 A C 2.018 179.652 177.584 0.083 0.000 1.158 622 A CA 1.180 53.253 52.037 0.060 0.000 0.665 622 A CB -1.542 17.486 19.000 0.048 0.000 0.795 622 A HN 0.184 nan 8.150 nan 0.000 0.460 623 L N -1.453 119.827 121.223 0.096 0.000 2.291 623 L HA -0.008 4.334 4.340 0.004 0.000 0.214 623 L C 0.345 177.321 176.870 0.178 0.000 1.120 623 L CA 0.844 55.761 54.840 0.129 0.000 0.799 623 L CB -0.013 42.106 42.059 0.100 0.000 0.925 623 L HN 0.264 nan 8.230 nan 0.000 0.446 624 D N -1.137 119.371 120.400 0.180 0.000 2.934 624 D HA 0.207 4.849 4.640 0.004 0.000 0.249 624 D C -2.565 173.858 176.300 0.205 0.000 1.293 624 D CA -1.502 52.637 54.000 0.231 0.000 0.812 624 D CB 0.955 41.960 40.800 0.342 0.000 1.439 624 D HN -0.210 nan 8.370 nan 0.000 0.555 625 P HA 0.267 nan 4.420 nan 0.000 0.264 625 P C 0.972 178.240 177.300 -0.053 0.000 1.183 625 P CA 0.853 63.978 63.100 0.041 0.000 0.763 625 P CB 0.792 32.509 31.700 0.029 0.000 0.807 626 G N 0.618 109.324 108.800 -0.157 0.000 2.157 626 G HA2 -0.161 3.802 3.960 0.004 0.000 0.239 626 G HA3 -0.161 3.802 3.960 0.004 0.000 0.239 626 G C 0.049 174.553 174.900 -0.660 0.000 0.982 626 G CA -0.360 44.515 45.100 -0.375 0.000 0.650 626 G HN 0.701 nan 8.290 nan 0.000 0.527 627 H N -0.417 118.562 119.070 -0.151 0.000 2.946 627 H HA 0.470 5.028 4.556 0.003 0.000 0.365 627 H C -2.450 172.755 175.328 -0.206 0.000 1.197 627 H CA -1.485 54.377 56.048 -0.310 0.000 1.131 627 H CB 1.584 30.882 29.762 -0.773 0.000 1.849 627 H HN 0.083 nan 8.280 nan 0.000 0.555 628 P HA 0.128 nan 4.420 nan 0.000 0.274 628 P C -2.523 174.863 177.300 0.143 0.000 1.260 628 P CA -1.230 61.907 63.100 0.061 0.000 0.793 628 P CB -0.341 31.419 31.700 0.100 0.000 1.048 629 P HA 0.054 nan 4.420 nan 0.000 0.266 629 P C -0.149 177.252 177.300 0.168 0.000 1.195 629 P CA 0.460 63.641 63.100 0.134 0.000 0.768 629 P CB 0.256 31.997 31.700 0.069 0.000 0.838 630 L N 2.371 123.668 121.223 0.124 0.000 2.470 630 L HA 0.260 4.602 4.340 0.004 0.000 0.243 630 L C 0.529 177.361 176.870 -0.064 0.000 1.227 630 L CA -0.181 54.650 54.840 -0.014 0.000 0.824 630 L CB -0.066 41.928 42.059 -0.109 0.000 1.175 630 L HN 0.194 nan 8.230 nan 0.000 0.503 631 L N 0.417 121.566 121.223 -0.124 0.000 2.341 631 L HA 0.587 4.929 4.340 0.004 0.000 0.267 631 L C -0.654 176.146 176.870 -0.116 0.000 1.009 631 L CA -0.530 54.253 54.840 -0.094 0.000 0.819 631 L CB 1.797 43.812 42.059 -0.073 0.000 1.323 631 L HN 0.506 nan 8.230 nan 0.000 0.425 632 Q N 2.248 122.000 119.800 -0.079 0.000 2.284 632 Q HA 0.564 4.907 4.340 0.004 0.000 0.269 632 Q C -1.911 174.060 176.000 -0.048 0.000 1.026 632 Q CA -0.505 55.251 55.803 -0.078 0.000 0.831 632 Q CB 2.746 31.427 28.738 -0.096 0.000 1.322 632 Q HN 0.633 nan 8.270 nan 0.000 0.419 633 I N 4.258 124.799 120.570 -0.047 0.000 2.355 633 I HA 0.394 4.567 4.170 0.004 0.000 0.288 633 I C 0.349 176.426 176.117 -0.066 0.000 0.999 633 I CA -0.419 60.847 61.300 -0.058 0.000 1.163 633 I CB 1.317 39.261 38.000 -0.093 0.000 1.316 633 I HN 0.655 nan 8.210 nan 0.000 0.454 634 R N 3.392 123.859 120.500 -0.055 0.000 2.508 634 R HA 0.223 4.566 4.340 0.004 0.000 0.300 634 R C -0.075 176.195 176.300 -0.051 0.000 0.970 634 R CA -0.109 55.961 56.100 -0.050 0.000 1.102 634 R CB 0.584 30.860 30.300 -0.039 0.000 1.246 634 R HN 0.682 nan 8.270 nan 0.000 0.539 635 S N -1.757 113.909 115.700 -0.058 0.000 2.596 635 S HA 0.574 5.046 4.470 0.004 0.000 0.270 635 S C 0.593 175.156 174.600 -0.062 0.000 1.155 635 S CA -0.491 57.677 58.200 -0.054 0.000 0.827 635 S CB 1.769 64.945 63.200 -0.040 0.000 1.130 635 S HN -0.025 nan 8.310 nan 0.000 0.467 636 A N 0.898 123.684 122.820 -0.057 0.000 1.933 636 A HA -0.018 4.304 4.320 0.004 0.000 0.218 636 A C 1.759 179.322 177.584 -0.036 0.000 1.175 636 A CA 1.956 53.960 52.037 -0.054 0.000 0.628 636 A CB -1.212 17.754 19.000 -0.056 0.000 0.814 636 A HN 0.908 nan 8.150 nan 0.000 0.444 637 E N 0.231 120.413 120.200 -0.029 0.000 2.077 637 E HA -0.057 4.296 4.350 0.004 0.000 0.193 637 E C 2.224 178.817 176.600 -0.012 0.000 0.989 637 E CA 1.393 57.784 56.400 -0.016 0.000 0.800 637 E CB -0.434 29.257 29.700 -0.014 0.000 0.746 637 E HN 0.594 nan 8.360 nan 0.000 0.452 638 A N 0.707 123.513 122.820 -0.023 0.000 1.898 638 A HA -0.132 4.191 4.320 0.004 0.000 0.216 638 A C 2.168 179.737 177.584 -0.024 0.000 1.181 638 A CA 1.142 53.168 52.037 -0.019 0.000 0.620 638 A CB -0.653 18.329 19.000 -0.030 0.000 0.819 638 A HN 0.244 nan 8.150 nan 0.000 0.442 639 L N 0.017 121.198 121.223 -0.070 0.000 1.989 639 L HA -0.131 4.211 4.340 0.004 0.000 0.211 639 L C 2.405 179.259 176.870 -0.026 0.000 1.071 639 L CA 2.071 56.829 54.840 -0.137 0.000 0.749 639 L CB -0.500 41.449 42.059 -0.184 0.000 0.890 639 L HN 0.164 nan 8.230 nan 0.000 0.431 640 V N -0.117 119.805 119.914 0.013 0.000 2.515 640 V HA -0.160 3.962 4.120 0.004 0.000 0.250 640 V C 2.590 178.714 176.094 0.051 0.000 1.058 640 V CA 1.557 63.889 62.300 0.054 0.000 1.064 640 V CB -1.527 30.328 31.823 0.054 0.000 0.675 640 V HN 0.638 nan 8.190 nan 0.000 0.461 641 G N -0.176 108.646 108.800 0.038 0.000 2.422 641 G HA2 -0.210 3.752 3.960 0.004 0.000 0.218 641 G HA3 -0.210 3.752 3.960 0.004 0.000 0.218 641 G C 1.755 176.690 174.900 0.058 0.000 1.146 641 G CA 1.046 46.171 45.100 0.041 0.000 0.769 641 G HN 0.598 nan 8.290 nan 0.000 0.547 642 A N 0.175 123.048 122.820 0.087 0.000 1.902 642 A HA 0.083 4.406 4.320 0.004 0.000 0.217 642 A C 2.601 180.241 177.584 0.094 0.000 1.181 642 A CA 1.789 53.904 52.037 0.130 0.000 0.623 642 A CB -0.607 18.577 19.000 0.306 0.000 0.818 642 A HN 0.255 nan 8.150 nan 0.000 0.443 643 V N 0.354 120.326 119.914 0.095 0.000 2.343 643 V HA -0.292 3.831 4.120 0.004 0.000 0.247 643 V C 2.756 178.874 176.094 0.040 0.000 1.051 643 V CA 2.328 64.646 62.300 0.030 0.000 1.036 643 V CB -0.849 30.977 31.823 0.004 0.000 0.654 643 V HN 0.773 nan 8.190 nan 0.000 0.451 644 Q N 0.009 119.840 119.800 0.053 0.000 2.234 644 Q HA -0.178 4.164 4.340 0.004 0.000 0.206 644 Q C 1.667 177.694 176.000 0.044 0.000 0.980 644 Q CA 1.799 57.634 55.803 0.053 0.000 0.869 644 Q CB -0.280 28.489 28.738 0.052 0.000 0.912 644 Q HN 0.482 nan 8.270 nan 0.000 0.436 645 M N -1.123 118.501 119.600 0.039 0.000 2.493 645 M HA 0.328 4.810 4.480 0.004 0.000 0.244 645 M C 0.799 177.114 176.300 0.025 0.000 1.182 645 M CA 0.771 56.091 55.300 0.034 0.000 0.981 645 M CB 0.077 32.700 32.600 0.039 0.000 1.551 645 M HN 0.461 nan 8.290 nan 0.000 0.476 646 G N -0.064 108.744 108.800 0.014 0.000 2.195 646 G HA2 -0.190 3.772 3.960 0.004 0.000 0.224 646 G HA3 -0.190 3.772 3.960 0.004 0.000 0.224 646 G C 0.250 175.127 174.900 -0.038 0.000 0.990 646 G CA 0.059 45.160 45.100 0.002 0.000 0.639 646 G HN 0.435 nan 8.290 nan 0.000 0.514 647 S N -0.088 115.563 115.700 -0.082 0.000 2.549 647 S HA 0.545 5.018 4.470 0.004 0.000 0.283 647 S C 1.480 175.934 174.600 -0.244 0.000 1.320 647 S CA 0.459 58.520 58.200 -0.233 0.000 1.058 647 S CB 1.084 64.077 63.200 -0.344 0.000 0.882 647 S HN 0.349 nan 8.310 nan 0.000 0.498 648 I N 1.057 121.461 120.570 -0.276 0.000 4.033 648 I HA 0.196 4.368 4.170 0.004 0.000 0.296 648 I C 0.469 176.497 176.117 -0.148 0.000 1.210 648 I CA 0.278 61.500 61.300 -0.129 0.000 1.341 648 I CB 0.346 38.327 38.000 -0.031 0.000 1.369 648 I HN 0.493 nan 8.210 nan 0.000 0.453 649 E N 0.948 120.994 120.200 -0.257 0.000 2.227 649 E HA 0.544 4.896 4.350 0.004 0.000 0.268 649 E C -1.555 174.838 176.600 -0.346 0.000 0.907 649 E CA -0.650 55.696 56.400 -0.091 0.000 0.786 649 E CB 2.410 32.235 29.700 0.208 0.000 1.191 649 E HN -0.104 nan 8.360 nan 0.000 0.411 650 F N 1.129 121.242 119.950 0.272 0.000 2.518 650 F HA 0.331 4.861 4.527 0.004 0.000 0.323 650 F C 0.036 176.009 175.800 0.287 0.000 1.129 650 F CA -0.604 57.539 58.000 0.239 0.000 0.920 650 F CB 1.401 40.490 39.000 0.149 0.000 1.160 650 F HN 0.304 nan 8.300 nan 0.000 0.440 651 H N 1.134 120.342 119.070 0.230 0.000 2.529 651 H HA 0.507 5.065 4.556 0.004 0.000 0.348 651 H C -0.467 175.007 175.328 0.244 0.000 1.079 651 H CA -0.895 55.294 56.048 0.234 0.000 1.198 651 H CB 2.311 32.232 29.762 0.265 0.000 1.521 651 H HN 0.616 nan 8.280 nan 0.000 0.514 652 T N -0.490 114.267 114.554 0.338 0.000 2.940 652 T HA 0.243 4.595 4.350 0.004 0.000 0.288 652 T C -0.083 174.876 174.700 0.432 0.000 1.033 652 T CA -0.929 61.375 62.100 0.340 0.000 1.033 652 T CB 1.432 70.441 68.868 0.235 0.000 1.079 652 T HN 0.321 nan 8.240 nan 0.000 0.496 653 W N 1.151 122.547 121.300 0.160 0.000 2.126 653 W HA 0.345 5.009 4.660 0.006 0.000 0.346 653 W C 1.025 177.685 176.519 0.235 0.000 1.279 653 W CA -0.760 56.713 57.345 0.213 0.000 1.259 653 W CB -0.126 29.468 29.460 0.223 0.000 1.133 653 W HN 0.629 nan 8.180 nan 0.000 0.592 654 N N 1.301 120.317 118.700 0.527 0.000 2.362 654 N HA 0.288 5.030 4.740 0.004 0.000 0.211 654 N C -0.532 175.134 175.510 0.260 0.000 1.170 654 N CA 0.150 53.401 53.050 0.335 0.000 0.828 654 N CB -0.024 38.624 38.487 0.268 0.000 1.034 654 N HN 0.322 nan 8.380 nan 0.000 0.475 655 A N -0.978 122.097 122.820 0.425 0.000 2.556 655 A HA 0.779 5.102 4.320 0.004 0.000 0.294 655 A C -0.405 177.335 177.584 0.260 0.000 1.091 655 A CA -0.505 51.715 52.037 0.306 0.000 0.704 655 A CB 1.342 20.641 19.000 0.498 0.000 1.300 655 A HN 0.045 nan 8.150 nan 0.000 0.406 656 S N 0.095 115.886 115.700 0.152 0.000 2.607 656 S HA 0.467 4.939 4.470 0.004 0.000 0.303 656 S C 1.183 175.820 174.600 0.061 0.000 1.086 656 S CA -0.725 57.529 58.200 0.090 0.000 0.995 656 S CB 1.271 64.510 63.200 0.066 0.000 1.084 656 S HN 0.600 nan 8.310 nan 0.000 0.507 657 L N 1.224 122.457 121.223 0.017 0.000 2.263 657 L HA -0.213 4.129 4.340 0.004 0.000 0.216 657 L C 2.536 179.418 176.870 0.020 0.000 1.111 657 L CA 1.316 56.157 54.840 0.001 0.000 0.773 657 L CB -0.897 41.148 42.059 -0.022 0.000 0.906 657 L HN 0.872 nan 8.230 nan 0.000 0.439 658 A N -0.228 122.607 122.820 0.026 0.000 1.908 658 A HA -0.194 4.129 4.320 0.004 0.000 0.218 658 A C 1.143 178.748 177.584 0.035 0.000 1.181 658 A CA 1.718 53.770 52.037 0.024 0.000 0.627 658 A CB -0.190 18.822 19.000 0.020 0.000 0.818 658 A HN 0.511 nan 8.150 nan 0.000 0.445 659 N N -1.107 117.625 118.700 0.054 0.000 3.049 659 N HA 0.188 4.931 4.740 0.004 0.000 0.241 659 N C -0.342 175.247 175.510 0.131 0.000 1.323 659 N CA -0.259 52.836 53.050 0.074 0.000 0.824 659 N CB 0.433 38.947 38.487 0.046 0.000 1.557 659 N HN 0.107 nan 8.380 nan 0.000 0.612 660 L N 1.145 122.482 121.223 0.191 0.000 2.610 660 L HA 0.115 4.457 4.340 0.004 0.000 0.232 660 L C 0.951 178.159 176.870 0.563 0.000 1.149 660 L CA 0.629 55.688 54.840 0.364 0.000 0.872 660 L CB 0.152 42.394 42.059 0.304 0.000 0.992 660 L HN 0.321 nan 8.230 nan 0.000 0.447 661 E N 0.086 120.503 120.200 0.361 0.000 2.481 661 E HA 0.159 4.511 4.350 0.004 0.000 0.198 661 E C 0.111 176.778 176.600 0.110 0.000 1.027 661 E CA 0.185 56.825 56.400 0.401 0.000 0.900 661 E CB 0.481 30.339 29.700 0.263 0.000 0.993 661 E HN 0.192 nan 8.360 nan 0.000 0.482 662 R N 1.078 121.553 120.500 -0.042 0.000 2.545 662 R HA 0.347 4.689 4.340 0.004 0.000 0.289 662 R C -2.745 173.379 176.300 -0.293 0.000 1.327 662 R CA -2.148 53.837 56.100 -0.192 0.000 1.040 662 R CB 1.279 31.537 30.300 -0.070 0.000 1.176 662 R HN -0.107 nan 8.270 nan 0.000 0.518 663 P HA -0.044 nan 4.420 nan 0.000 0.265 663 P C 0.149 177.339 177.300 -0.183 0.000 1.187 663 P CA 0.265 63.044 63.100 -0.535 0.000 0.766 663 P CB 0.621 31.853 31.700 -0.780 0.000 0.820 664 D N 2.124 122.479 120.400 -0.076 0.000 2.424 664 D HA 0.107 4.750 4.640 0.004 0.000 0.220 664 D C 0.356 176.654 176.300 -0.004 0.000 1.150 664 D CA -0.230 53.760 54.000 -0.016 0.000 0.831 664 D CB 0.054 40.865 40.800 0.018 0.000 0.981 664 D HN 0.417 nan 8.370 nan 0.000 0.500 665 R N -1.270 119.231 120.500 0.001 0.000 2.829 665 R HA 0.497 4.839 4.340 0.004 0.000 0.283 665 R C -1.806 174.555 176.300 0.102 0.000 1.013 665 R CA -1.131 54.974 56.100 0.007 0.000 0.848 665 R CB 0.258 30.578 30.300 0.034 0.000 1.291 665 R HN -0.008 nan 8.270 nan 0.000 0.496 666 F N -0.563 119.397 119.950 0.018 0.000 2.613 666 F HA 0.857 5.386 4.527 0.003 0.000 0.314 666 F C -1.638 174.192 175.800 0.050 0.000 1.075 666 F CA -1.216 56.809 58.000 0.041 0.000 0.945 666 F CB 1.888 40.919 39.000 0.051 0.000 1.310 666 F HN 0.258 nan 8.300 nan 0.000 0.467 667 V N 3.074 123.149 119.914 0.268 0.000 2.735 667 V HA 0.532 4.655 4.120 0.004 0.000 0.310 667 V C -0.682 175.522 176.094 0.183 0.000 1.061 667 V CA -0.863 61.501 62.300 0.107 0.000 0.913 667 V CB 2.000 33.840 31.823 0.029 0.000 1.005 667 V HN 0.807 nan 8.190 nan 0.000 0.428 668 L N 3.305 124.597 121.223 0.114 0.000 2.325 668 L HA 0.570 4.913 4.340 0.004 0.000 0.281 668 L C -1.106 175.799 176.870 0.059 0.000 1.004 668 L CA -0.396 54.503 54.840 0.098 0.000 0.823 668 L CB 1.867 43.996 42.059 0.116 0.000 1.236 668 L HN 0.682 nan 8.230 nan 0.000 0.415 669 D N 4.571 124.977 120.400 0.010 0.000 2.414 669 D HA 0.335 4.977 4.640 0.004 0.000 0.232 669 D C -0.646 175.692 176.300 0.062 0.000 1.070 669 D CA -0.272 53.788 54.000 0.100 0.000 0.839 669 D CB 1.116 41.930 40.800 0.024 0.000 1.079 669 D HN 0.309 nan 8.370 nan 0.000 0.521 670 L N 3.836 125.140 121.223 0.135 0.000 2.342 670 L HA 0.289 4.632 4.340 0.004 0.000 0.285 670 L C -0.030 176.915 176.870 0.125 0.000 1.095 670 L CA -0.200 54.704 54.840 0.107 0.000 0.843 670 L CB 0.560 42.692 42.059 0.123 0.000 1.201 670 L HN 0.342 nan 8.230 nan 0.000 0.445 671 D N 6.183 126.659 120.400 0.128 0.000 2.392 671 D HA 0.320 4.963 4.640 0.004 0.000 0.228 671 D C -2.261 174.141 176.300 0.170 0.000 1.074 671 D CA -1.024 53.080 54.000 0.173 0.000 0.838 671 D CB 2.050 42.999 40.800 0.248 0.000 1.067 671 D HN 0.241 nan 8.370 nan 0.000 0.511 672 P HA 0.133 nan 4.420 nan 0.000 0.280 672 P C -0.261 177.090 177.300 0.085 0.000 1.272 672 P CA -0.627 62.528 63.100 0.093 0.000 0.819 672 P CB 1.669 33.418 31.700 0.081 0.000 1.122 673 D N 1.116 121.551 120.400 0.058 0.000 2.389 673 D HA 0.033 4.675 4.640 0.004 0.000 0.247 673 D C -1.147 175.183 176.300 0.049 0.000 1.128 673 D CA -1.734 52.293 54.000 0.045 0.000 0.884 673 D CB 0.667 41.482 40.800 0.025 0.000 1.194 673 D HN 0.189 nan 8.370 nan 0.000 0.441 674 P HA -0.068 nan 4.420 nan 0.000 0.234 674 P C 0.142 177.464 177.300 0.036 0.000 1.162 674 P CA 0.560 63.685 63.100 0.041 0.000 0.759 674 P CB 0.241 31.960 31.700 0.030 0.000 0.813 675 A N -1.316 121.524 122.820 0.034 0.000 2.661 675 A HA 0.290 4.612 4.320 0.004 0.000 0.278 675 A C 0.169 177.772 177.584 0.032 0.000 1.090 675 A CA -0.237 51.817 52.037 0.029 0.000 0.969 675 A CB -0.179 18.832 19.000 0.017 0.000 1.240 675 A HN 0.125 nan 8.150 nan 0.000 0.578 676 L N 1.610 122.857 121.223 0.040 0.000 2.349 676 L HA 0.509 4.852 4.340 0.004 0.000 0.275 676 L C -2.404 174.502 176.870 0.060 0.000 1.115 676 L CA -1.698 53.161 54.840 0.032 0.000 0.820 676 L CB 0.346 42.415 42.059 0.017 0.000 1.135 676 L HN 0.015 nan 8.230 nan 0.000 0.445 677 P HA -0.092 nan 4.420 nan 0.000 0.266 677 P C 0.304 177.677 177.300 0.121 0.000 1.195 677 P CA 0.095 63.243 63.100 0.080 0.000 0.768 677 P CB 0.308 32.031 31.700 0.039 0.000 0.838 678 W N 4.399 125.686 121.300 -0.021 0.000 2.342 678 W HA -0.217 4.445 4.660 0.004 0.000 0.297 678 W C 1.544 178.052 176.519 -0.018 0.000 1.213 678 W CA 1.272 58.604 57.345 -0.021 0.000 1.251 678 W CB -0.052 29.393 29.460 -0.026 0.000 1.136 678 W HN 0.407 nan 8.180 nan 0.000 0.526 679 K N 0.480 120.844 120.400 -0.061 0.000 2.211 679 K HA -0.228 4.095 4.320 0.004 0.000 0.204 679 K C 2.063 178.526 176.600 -0.227 0.000 1.047 679 K CA 1.161 57.347 56.287 -0.169 0.000 0.935 679 K CB -0.160 32.311 32.500 -0.049 0.000 0.728 679 K HN -0.022 nan 8.250 nan 0.000 0.452 680 R N 0.257 120.649 120.500 -0.180 0.000 2.092 680 R HA -0.125 4.217 4.340 0.004 0.000 0.231 680 R C 2.173 178.317 176.300 -0.260 0.000 1.119 680 R CA 1.277 57.266 56.100 -0.185 0.000 0.970 680 R CB -0.569 29.653 30.300 -0.130 0.000 0.864 680 R HN 0.311 nan 8.270 nan 0.000 0.440 681 M N 0.757 120.138 119.600 -0.366 0.000 2.132 681 M HA -0.062 4.421 4.480 0.004 0.000 0.263 681 M C 1.959 177.980 176.300 -0.465 0.000 1.065 681 M CA 1.533 56.572 55.300 -0.436 0.000 1.122 681 M CB -0.406 31.800 32.600 -0.656 0.000 1.365 681 M HN 0.023 nan 8.290 nan 0.000 0.411 682 L N -0.380 120.470 121.223 -0.622 0.000 2.017 682 L HA -0.230 4.113 4.340 0.004 0.000 0.208 682 L C 2.292 179.041 176.870 -0.201 0.000 1.073 682 L CA 1.740 56.336 54.840 -0.407 0.000 0.745 682 L CB -1.043 40.785 42.059 -0.386 0.000 0.894 682 L HN 0.378 nan 8.230 nan 0.000 0.432 683 E N 0.244 120.334 120.200 -0.183 0.000 2.110 683 E HA -0.204 4.149 4.350 0.004 0.000 0.193 683 E C 2.288 178.856 176.600 -0.052 0.000 0.988 683 E CA 1.132 57.471 56.400 -0.101 0.000 0.804 683 E CB -0.195 29.441 29.700 -0.107 0.000 0.745 683 E HN 0.512 nan 8.360 nan 0.000 0.458 684 A N 0.930 123.694 122.820 -0.093 0.000 1.930 684 A HA -0.134 4.188 4.320 0.004 0.000 0.217 684 A C 2.336 180.036 177.584 0.194 0.000 1.175 684 A CA 1.609 53.668 52.037 0.037 0.000 0.627 684 A CB -0.646 18.273 19.000 -0.135 0.000 0.815 684 A HN 0.152 nan 8.150 nan 0.000 0.443 685 T N -0.106 114.475 114.554 0.045 0.000 2.777 685 T HA -0.122 4.230 4.350 0.004 0.000 0.266 685 T C 2.083 176.815 174.700 0.053 0.000 1.040 685 T CA 1.374 63.505 62.100 0.052 0.000 1.141 685 T CB -0.205 68.661 68.868 -0.004 0.000 0.868 685 T HN 0.435 nan 8.240 nan 0.000 0.444 686 Q N 0.801 120.620 119.800 0.032 0.000 2.084 686 Q HA 0.025 4.367 4.340 0.004 0.000 0.202 686 Q C 2.484 178.516 176.000 0.052 0.000 0.978 686 Q CA 1.123 56.945 55.803 0.032 0.000 0.844 686 Q CB -0.612 28.135 28.738 0.015 0.000 0.898 686 Q HN 0.493 nan 8.270 nan 0.000 0.426 687 L N 0.323 121.604 121.223 0.096 0.000 2.093 687 L HA -0.154 4.188 4.340 0.004 0.000 0.208 687 L C 2.456 179.363 176.870 0.061 0.000 1.085 687 L CA 0.892 55.803 54.840 0.117 0.000 0.755 687 L CB -0.311 41.897 42.059 0.247 0.000 0.904 687 L HN 0.094 nan 8.230 nan 0.000 0.435 688 S N -0.015 115.721 115.700 0.061 0.000 2.368 688 S HA -0.090 4.383 4.470 0.004 0.000 0.224 688 S C 1.962 176.551 174.600 -0.018 0.000 1.029 688 S CA 1.038 59.217 58.200 -0.035 0.000 0.988 688 S CB -0.237 62.956 63.200 -0.013 0.000 0.838 688 S HN 0.283 nan 8.310 nan 0.000 0.462 689 L N 1.095 122.321 121.223 0.004 0.000 2.083 689 L HA -0.115 4.228 4.340 0.004 0.000 0.209 689 L C 2.635 179.498 176.870 -0.012 0.000 1.083 689 L CA 1.095 55.929 54.840 -0.010 0.000 0.752 689 L CB -1.039 41.018 42.059 -0.003 0.000 0.899 689 L HN 0.299 nan 8.230 nan 0.000 0.433 690 T N 0.174 114.729 114.554 0.001 0.000 2.746 690 T HA -0.187 4.166 4.350 0.004 0.000 0.267 690 T C 1.799 176.498 174.700 -0.002 0.000 1.039 690 T CA 1.373 63.475 62.100 0.003 0.000 1.142 690 T CB -0.213 68.665 68.868 0.016 0.000 0.866 690 T HN 0.143 nan 8.240 nan 0.000 0.444 691 L N 1.118 122.336 121.223 -0.008 0.000 2.017 691 L HA 0.059 4.402 4.340 0.004 0.000 0.208 691 L C 2.132 178.988 176.870 -0.023 0.000 1.073 691 L CA 1.601 56.433 54.840 -0.013 0.000 0.745 691 L CB -0.844 41.200 42.059 -0.026 0.000 0.894 691 L HN 0.240 nan 8.230 nan 0.000 0.432 692 L N -0.414 120.796 121.223 -0.021 0.000 2.079 692 L HA -0.229 4.113 4.340 0.004 0.000 0.210 692 L C 2.238 179.101 176.870 -0.012 0.000 1.081 692 L CA 1.370 56.207 54.840 -0.006 0.000 0.752 692 L CB -0.891 41.160 42.059 -0.014 0.000 0.896 692 L HN 0.333 nan 8.230 nan 0.000 0.433 693 D N -0.076 120.310 120.400 -0.022 0.000 2.144 693 D HA -0.160 4.483 4.640 0.004 0.000 0.200 693 D C 2.075 178.368 176.300 -0.013 0.000 0.978 693 D CA 1.039 55.025 54.000 -0.023 0.000 0.833 693 D CB -0.070 40.717 40.800 -0.021 0.000 0.961 693 D HN 0.432 nan 8.370 nan 0.000 0.470 694 E N 0.294 120.487 120.200 -0.010 0.000 2.150 694 E HA -0.070 4.282 4.350 0.004 0.000 0.193 694 E C 2.169 178.762 176.600 -0.010 0.000 0.985 694 E CA 0.386 56.781 56.400 -0.009 0.000 0.814 694 E CB -0.019 29.676 29.700 -0.007 0.000 0.752 694 E HN 0.295 nan 8.360 nan 0.000 0.466 695 L N -0.450 120.769 121.223 -0.007 0.000 2.395 695 L HA 0.053 4.396 4.340 0.004 0.000 0.218 695 L C 1.424 178.309 176.870 0.025 0.000 1.130 695 L CA 0.571 55.419 54.840 0.013 0.000 0.826 695 L CB -0.118 41.966 42.059 0.042 0.000 0.941 695 L HN 0.312 nan 8.230 nan 0.000 0.451 696 G N 0.576 109.382 108.800 0.010 0.000 2.132 696 G HA2 -0.244 3.718 3.960 0.004 0.000 0.228 696 G HA3 -0.244 3.718 3.960 0.004 0.000 0.228 696 G C -0.109 174.791 174.900 0.000 0.000 1.000 696 G CA -0.340 44.761 45.100 0.001 0.000 0.693 696 G HN 0.188 nan 8.290 nan 0.000 0.515 697 L N -0.034 121.193 121.223 0.008 0.000 2.307 697 L HA 0.675 5.018 4.340 0.004 0.000 0.284 697 L C 0.727 177.550 176.870 -0.079 0.000 1.023 697 L CA -1.332 53.506 54.840 -0.003 0.000 0.810 697 L CB 1.563 43.670 42.059 0.082 0.000 1.231 697 L HN 0.153 nan 8.230 nan 0.000 0.423 698 R N 2.807 123.229 120.500 -0.130 0.000 2.390 698 R HA 0.659 5.001 4.340 0.004 0.000 0.291 698 R C -0.845 175.223 176.300 -0.388 0.000 1.070 698 R CA -0.001 55.940 56.100 -0.266 0.000 1.014 698 R CB 1.131 31.281 30.300 -0.250 0.000 1.007 698 R HN 0.670 nan 8.270 nan 0.000 0.466 699 A N 4.193 126.692 122.820 -0.535 0.000 2.374 699 A HA 0.719 5.041 4.320 0.004 0.000 0.317 699 A C -1.510 175.609 177.584 -0.775 0.000 1.094 699 A CA -0.631 51.116 52.037 -0.484 0.000 0.765 699 A CB 0.853 19.705 19.000 -0.247 0.000 1.268 699 A HN 0.613 nan 8.150 nan 0.000 0.438 700 F N 1.624 121.408 119.950 -0.276 0.000 2.477 700 F HA 0.547 5.077 4.527 0.005 0.000 0.335 700 F C 0.051 175.793 175.800 -0.096 0.000 1.130 700 F CA -0.507 57.256 58.000 -0.395 0.000 0.948 700 F CB 1.767 40.097 39.000 -1.117 0.000 1.154 700 F HN 0.558 nan 8.300 nan 0.000 0.439 701 L N 2.216 123.648 121.223 0.348 0.000 2.352 701 L HA 0.863 5.205 4.340 0.004 0.000 0.269 701 L C -0.799 176.391 176.870 0.534 0.000 1.034 701 L CA -1.013 54.059 54.840 0.387 0.000 0.806 701 L CB 1.802 43.995 42.059 0.224 0.000 1.244 701 L HN 0.643 nan 8.230 nan 0.000 0.447 702 K N -0.776 119.843 120.400 0.365 0.000 2.551 702 K HA 0.520 4.842 4.320 0.004 0.000 0.269 702 K C -0.831 175.833 176.600 0.106 0.000 0.949 702 K CA -0.674 55.717 56.287 0.173 0.000 0.849 702 K CB 1.738 34.294 32.500 0.093 0.000 1.411 702 K HN 0.733 nan 8.250 nan 0.000 0.432 703 T N -1.063 113.532 114.554 0.068 0.000 2.898 703 T HA 0.066 4.418 4.350 0.004 0.000 0.301 703 T C 1.185 175.827 174.700 -0.097 0.000 1.049 703 T CA 0.003 62.139 62.100 0.059 0.000 1.095 703 T CB 1.153 70.108 68.868 0.146 0.000 0.976 703 T HN 0.729 nan 8.240 nan 0.000 0.539 704 S N 0.633 116.198 115.700 -0.226 0.000 2.470 704 S HA 0.311 4.783 4.470 0.004 0.000 0.225 704 S C 1.979 176.508 174.600 -0.119 0.000 1.006 704 S CA 0.389 58.350 58.200 -0.399 0.000 0.934 704 S CB -0.799 62.069 63.200 -0.553 0.000 0.778 704 S HN 2.022 nan 8.310 nan 0.000 0.517 705 G N 0.046 108.812 108.800 -0.057 0.000 2.195 705 G HA2 -0.135 3.827 3.960 0.004 0.000 0.246 705 G HA3 -0.135 3.827 3.960 0.004 0.000 0.246 705 G C 0.634 175.521 174.900 -0.021 0.000 0.984 705 G CA 0.162 45.251 45.100 -0.019 0.000 0.633 705 G HN 1.025 nan 8.290 nan 0.000 0.525 706 G N -0.391 108.395 108.800 -0.022 0.000 2.727 706 G HA2 0.521 4.484 3.960 0.004 0.000 0.212 706 G HA3 0.521 4.484 3.960 0.004 0.000 0.212 706 G C 0.872 175.771 174.900 -0.001 0.000 2.076 706 G CA 0.819 45.919 45.100 0.000 0.000 0.744 706 G HN 0.412 nan 8.290 nan 0.000 0.775 707 K N -0.456 119.972 120.400 0.046 0.000 2.517 707 K HA 0.329 4.651 4.320 0.004 0.000 0.210 707 K C 0.483 177.212 176.600 0.216 0.000 1.166 707 K CA 0.131 56.478 56.287 0.101 0.000 1.030 707 K CB 1.893 34.449 32.500 0.094 0.000 0.974 707 K HN 0.399 nan 8.250 nan 0.000 0.585 708 G N 0.368 109.260 108.800 0.153 0.000 3.105 708 G HA2 0.595 4.557 3.960 0.004 0.000 0.277 708 G HA3 0.595 4.557 3.960 0.004 0.000 0.277 708 G C -1.065 173.892 174.900 0.095 0.000 1.375 708 G CA -0.594 44.606 45.100 0.166 0.000 0.962 708 G HN -0.177 nan 8.290 nan 0.000 0.541 709 M N 0.532 120.189 119.600 0.095 0.000 2.436 709 M HA 0.423 4.905 4.480 0.004 0.000 0.331 709 M C -0.938 175.462 176.300 0.167 0.000 1.135 709 M CA -0.531 54.820 55.300 0.086 0.000 0.987 709 M CB 1.526 34.190 32.600 0.106 0.000 1.687 709 M HN 0.580 nan 8.290 nan 0.000 0.445 710 H N 2.244 121.392 119.070 0.130 0.000 2.469 710 H HA 0.624 5.183 4.556 0.005 0.000 0.342 710 H C -0.934 174.468 175.328 0.123 0.000 1.115 710 H CA -0.751 55.368 56.048 0.118 0.000 1.204 710 H CB 2.074 31.914 29.762 0.130 0.000 1.492 710 H HN 0.456 nan 8.280 nan 0.000 0.499 711 L N 4.729 126.068 121.223 0.193 0.000 2.319 711 L HA 0.271 4.614 4.340 0.004 0.000 0.281 711 L C -1.143 175.720 176.870 -0.012 0.000 1.005 711 L CA -0.839 54.052 54.840 0.085 0.000 0.828 711 L CB 1.205 43.288 42.059 0.039 0.000 1.227 711 L HN 0.309 nan 8.230 nan 0.000 0.415 712 L N 4.720 125.918 121.223 -0.041 0.000 2.282 712 L HA 0.479 4.821 4.340 0.004 0.000 0.288 712 L C -0.204 176.545 176.870 -0.202 0.000 1.033 712 L CA -0.248 54.520 54.840 -0.120 0.000 0.807 712 L CB 1.869 43.873 42.059 -0.092 0.000 1.209 712 L HN 0.196 nan 8.230 nan 0.000 0.423 713 V N 5.487 125.120 119.914 -0.469 0.000 2.349 713 V HA 0.406 4.529 4.120 0.004 0.000 0.284 713 V C -2.106 173.739 176.094 -0.415 0.000 1.014 713 V CA -1.539 60.425 62.300 -0.560 0.000 0.826 713 V CB 1.381 32.511 31.823 -1.154 0.000 1.009 713 V HN 0.600 nan 8.190 nan 0.000 0.431 714 P HA 0.344 nan 4.420 nan 0.000 0.272 714 P C -0.968 176.236 177.300 -0.161 0.000 1.223 714 P CA -0.055 62.871 63.100 -0.290 0.000 0.784 714 P CB 1.495 32.826 31.700 -0.614 0.000 0.923 715 L N 0.622 121.791 121.223 -0.090 0.000 2.472 715 L HA 0.342 4.684 4.340 0.004 0.000 0.260 715 L C 0.442 177.320 176.870 0.013 0.000 0.963 715 L CA -0.917 53.912 54.840 -0.018 0.000 0.829 715 L CB 2.379 44.436 42.059 -0.003 0.000 1.348 715 L HN 0.308 nan 8.230 nan 0.000 0.408 716 E N 1.551 121.779 120.200 0.047 0.000 2.398 716 E HA 0.112 4.464 4.350 0.004 0.000 0.263 716 E C -0.356 176.259 176.600 0.024 0.000 1.046 716 E CA -0.306 56.100 56.400 0.011 0.000 0.908 716 E CB 0.627 30.317 29.700 -0.017 0.000 0.963 716 E HN 0.334 nan 8.360 nan 0.000 0.431 717 R N 2.873 123.358 120.500 -0.024 0.000 4.113 717 R HA 0.043 4.385 4.340 0.004 0.000 0.179 717 R C 0.432 176.663 176.300 -0.115 0.000 1.781 717 R CA 0.308 56.383 56.100 -0.042 0.000 1.402 717 R CB -0.130 30.149 30.300 -0.035 0.000 1.375 717 R HN 0.337 nan 8.270 nan 0.000 0.786 718 R N -0.096 120.253 120.500 -0.253 0.000 2.509 718 R HA 0.134 4.476 4.340 0.004 0.000 0.297 718 R C -0.447 175.494 176.300 -0.599 0.000 0.951 718 R CA -0.114 55.709 56.100 -0.462 0.000 1.103 718 R CB 0.611 30.560 30.300 -0.586 0.000 1.283 718 R HN 0.401 nan 8.270 nan 0.000 0.534 719 H N -1.001 118.005 119.070 -0.106 0.000 2.747 719 H HA 0.567 5.126 4.556 0.005 0.000 0.371 719 H C 0.335 175.588 175.328 -0.124 0.000 1.161 719 H CA -0.843 55.140 56.048 -0.109 0.000 1.167 719 H CB 1.356 31.038 29.762 -0.134 0.000 1.732 719 H HN 0.099 nan 8.280 nan 0.000 0.544 720 G N -0.406 108.423 108.800 0.049 0.000 2.547 720 G HA2 0.108 4.070 3.960 0.004 0.000 0.291 720 G HA3 0.108 4.070 3.960 0.004 0.000 0.291 720 G C -0.061 174.846 174.900 0.012 0.000 1.211 720 G CA -0.876 44.240 45.100 0.028 0.000 0.950 720 G HN 0.777 nan 8.290 nan 0.000 0.504 721 W N -0.654 120.689 121.300 0.073 0.000 2.335 721 W HA -0.078 4.583 4.660 0.001 0.000 0.311 721 W C 2.322 178.868 176.519 0.044 0.000 1.213 721 W CA 1.400 58.780 57.345 0.059 0.000 1.274 721 W CB 0.070 29.557 29.460 0.044 0.000 1.148 721 W HN 0.460 nan 8.180 nan 0.000 0.498 722 D N -0.246 120.317 120.400 0.272 0.000 2.123 722 D HA -0.229 4.414 4.640 0.004 0.000 0.196 722 D C 1.815 178.178 176.300 0.105 0.000 0.992 722 D CA 1.788 55.887 54.000 0.165 0.000 0.833 722 D CB -0.680 40.194 40.800 0.124 0.000 0.954 722 D HN 0.377 nan 8.370 nan 0.000 0.455 723 E N 0.668 120.916 120.200 0.081 0.000 2.085 723 E HA -0.152 4.201 4.350 0.004 0.000 0.194 723 E C 2.129 178.728 176.600 -0.002 0.000 0.994 723 E CA 0.920 57.342 56.400 0.037 0.000 0.801 723 E CB 0.174 29.899 29.700 0.042 0.000 0.743 723 E HN 0.008 nan 8.360 nan 0.000 0.453 724 V N 1.312 121.213 119.914 -0.021 0.000 2.358 724 V HA -0.225 3.897 4.120 0.004 0.000 0.246 724 V C 2.523 178.614 176.094 -0.006 0.000 1.047 724 V CA 2.061 64.320 62.300 -0.069 0.000 1.035 724 V CB -0.541 31.232 31.823 -0.083 0.000 0.658 724 V HN 0.271 nan 8.190 nan 0.000 0.452 725 K N 0.006 120.452 120.400 0.077 0.000 2.057 725 K HA -0.226 4.097 4.320 0.004 0.000 0.207 725 K C 1.850 178.454 176.600 0.007 0.000 1.049 725 K CA 1.897 58.247 56.287 0.104 0.000 0.931 725 K CB -0.225 32.383 32.500 0.180 0.000 0.714 725 K HN 0.452 nan 8.250 nan 0.000 0.440 726 D N 0.033 120.434 120.400 0.001 0.000 2.178 726 D HA -0.166 4.476 4.640 0.004 0.000 0.201 726 D C 1.655 177.885 176.300 -0.116 0.000 0.980 726 D CA 0.826 54.790 54.000 -0.061 0.000 0.842 726 D CB -0.207 40.586 40.800 -0.013 0.000 0.948 726 D HN 0.199 nan 8.370 nan 0.000 0.472 727 F N 1.838 121.633 119.950 -0.258 0.000 2.146 727 F HA -0.062 4.468 4.527 0.005 0.000 0.298 727 F C 2.252 177.776 175.800 -0.460 0.000 1.096 727 F CA 1.243 59.034 58.000 -0.349 0.000 1.275 727 F CB -0.284 38.469 39.000 -0.412 0.000 1.008 727 F HN -0.076 nan 8.300 nan 0.000 0.480 728 A N -0.136 122.388 122.820 -0.494 0.000 1.902 728 A HA -0.258 4.065 4.320 0.004 0.000 0.217 728 A C 2.254 179.560 177.584 -0.464 0.000 1.181 728 A CA 1.729 53.440 52.037 -0.544 0.000 0.623 728 A CB -1.062 17.802 19.000 -0.226 0.000 0.818 728 A HN 0.597 nan 8.150 nan 0.000 0.443 729 Q N -0.494 118.963 119.800 -0.572 0.000 2.124 729 Q HA -0.123 4.220 4.340 0.004 0.000 0.202 729 Q C 2.137 177.789 176.000 -0.581 0.000 0.977 729 Q CA 1.523 56.719 55.803 -1.011 0.000 0.850 729 Q CB -0.354 27.741 28.738 -1.073 0.000 0.901 729 Q HN 0.597 nan 8.270 nan 0.000 0.429 730 A N 0.816 123.361 122.820 -0.457 0.000 1.940 730 A HA -0.173 4.150 4.320 0.004 0.000 0.219 730 A C 1.965 179.338 177.584 -0.351 0.000 1.176 730 A CA 1.344 53.167 52.037 -0.357 0.000 0.631 730 A CB -0.610 18.178 19.000 -0.353 0.000 0.814 730 A HN 0.497 nan 8.150 nan 0.000 0.446 731 I N -1.088 119.197 120.570 -0.476 0.000 2.202 731 I HA -0.193 3.979 4.170 0.004 0.000 0.242 731 I C 2.843 178.824 176.117 -0.226 0.000 1.091 731 I CA 1.413 62.488 61.300 -0.374 0.000 1.368 731 I CB -0.355 37.383 38.000 -0.437 0.000 1.058 731 I HN 0.421 nan 8.210 nan 0.000 0.410 732 S N 0.499 116.063 115.700 -0.226 0.000 2.353 732 S HA -0.270 4.203 4.470 0.004 0.000 0.222 732 S C 2.031 176.582 174.600 -0.081 0.000 1.035 732 S CA 1.718 59.843 58.200 -0.124 0.000 1.025 732 S CB -0.223 62.975 63.200 -0.003 0.000 0.902 732 S HN 0.432 nan 8.310 nan 0.000 0.440 733 Q N -0.863 118.877 119.800 -0.100 0.000 2.135 733 Q HA -0.201 4.141 4.340 0.004 0.000 0.204 733 Q C 2.093 178.072 176.000 -0.035 0.000 0.981 733 Q CA 1.843 57.617 55.803 -0.047 0.000 0.856 733 Q CB -0.358 28.335 28.738 -0.075 0.000 0.902 733 Q HN 0.774 nan 8.270 nan 0.000 0.425 734 H N 0.772 119.751 119.070 -0.151 0.000 2.321 734 H HA -0.070 4.489 4.556 0.004 0.000 0.300 734 H C 1.823 177.072 175.328 -0.132 0.000 1.087 734 H CA 1.508 57.474 56.048 -0.138 0.000 1.319 734 H CB -0.123 29.534 29.762 -0.174 0.000 1.379 734 H HN 0.108 nan 8.280 nan 0.000 0.501 735 L N -0.391 120.716 121.223 -0.195 0.000 2.131 735 L HA -0.119 4.223 4.340 0.004 0.000 0.210 735 L C 2.734 179.531 176.870 -0.122 0.000 1.092 735 L CA 0.930 55.567 54.840 -0.339 0.000 0.759 735 L CB -0.538 41.062 42.059 -0.765 0.000 0.903 735 L HN 0.430 nan 8.230 nan 0.000 0.435 736 A N -0.235 122.567 122.820 -0.031 0.000 2.015 736 A HA -0.141 4.181 4.320 0.004 0.000 0.219 736 A C 2.385 179.985 177.584 0.028 0.000 1.163 736 A CA 1.113 53.202 52.037 0.087 0.000 0.646 736 A CB -0.313 18.748 19.000 0.101 0.000 0.806 736 A HN 0.314 nan 8.150 nan 0.000 0.448 737 R N -0.810 119.657 120.500 -0.055 0.000 2.100 737 R HA 0.148 4.490 4.340 0.004 0.000 0.220 737 R C 1.936 178.179 176.300 -0.094 0.000 1.091 737 R CA 0.887 56.944 56.100 -0.072 0.000 0.986 737 R CB -0.336 29.905 30.300 -0.098 0.000 0.888 737 R HN 0.473 nan 8.270 nan 0.000 0.444 738 L N -0.009 121.113 121.223 -0.167 0.000 2.056 738 L HA -0.042 4.301 4.340 0.004 0.000 0.207 738 L C 1.089 177.947 176.870 -0.020 0.000 1.078 738 L CA 1.224 55.983 54.840 -0.134 0.000 0.749 738 L CB 0.042 41.972 42.059 -0.214 0.000 0.901 738 L HN 0.127 nan 8.230 nan 0.000 0.433 739 M N -0.005 119.630 119.600 0.059 0.000 2.389 739 M HA 0.207 4.689 4.480 0.004 0.000 0.206 739 M C -1.881 174.488 176.300 0.115 0.000 0.976 739 M CA -1.177 54.186 55.300 0.105 0.000 0.648 739 M CB 1.740 34.453 32.600 0.188 0.000 1.474 739 M HN -0.223 nan 8.290 nan 0.000 0.398 740 P HA -0.196 nan 4.420 nan 0.000 0.225 740 P C 0.708 178.026 177.300 0.030 0.000 1.148 740 P CA 1.399 64.532 63.100 0.056 0.000 0.779 740 P CB 0.056 31.774 31.700 0.030 0.000 0.780 741 E N 0.519 120.721 120.200 0.004 0.000 2.435 741 E HA -0.080 4.273 4.350 0.004 0.000 0.195 741 E C 1.702 178.257 176.600 -0.076 0.000 1.029 741 E CA 0.558 56.942 56.400 -0.027 0.000 0.865 741 E CB -0.332 29.351 29.700 -0.029 0.000 0.833 741 E HN 0.296 nan 8.360 nan 0.000 0.510 742 R N -1.045 119.382 120.500 -0.122 0.000 2.194 742 R HA 0.285 4.628 4.340 0.004 0.000 0.194 742 R C 0.078 176.119 176.300 -0.432 0.000 0.985 742 R CA 0.121 56.013 56.100 -0.347 0.000 1.104 742 R CB 0.431 30.388 30.300 -0.572 0.000 1.092 742 R HN -0.009 nan 8.270 nan 0.000 0.555 743 F N 0.025 119.987 119.950 0.019 0.000 2.470 743 F HA 0.475 5.004 4.527 0.005 0.000 0.329 743 F C 0.237 176.082 175.800 0.075 0.000 1.072 743 F CA -0.842 57.186 58.000 0.046 0.000 0.989 743 F CB 2.009 41.025 39.000 0.026 0.000 1.193 743 F HN -0.239 nan 8.300 nan 0.000 0.481 744 S N 0.446 116.367 115.700 0.367 0.000 2.541 744 S HA 0.749 5.222 4.470 0.004 0.000 0.280 744 S C -0.250 174.624 174.600 0.455 0.000 1.112 744 S CA -0.207 58.178 58.200 0.308 0.000 0.925 744 S CB 1.576 64.918 63.200 0.238 0.000 1.067 744 S HN 0.816 nan 8.310 nan 0.000 0.479 745 A N 3.529 126.567 122.820 0.363 0.000 2.503 745 A HA 0.572 4.895 4.320 0.004 0.000 0.263 745 A C -0.295 177.613 177.584 0.540 0.000 1.258 745 A CA -0.105 52.216 52.037 0.474 0.000 0.936 745 A CB 0.098 19.244 19.000 0.243 0.000 1.070 745 A HN 0.701 nan 8.150 nan 0.000 0.522 746 V N 1.721 121.771 119.914 0.228 0.000 2.448 746 V HA 0.398 4.520 4.120 0.004 0.000 0.295 746 V C 0.644 176.285 176.094 -0.756 0.000 1.025 746 V CA -0.484 61.765 62.300 -0.085 0.000 0.859 746 V CB 1.458 33.245 31.823 -0.060 0.000 0.988 746 V HN 0.517 nan 8.190 nan 0.000 0.431 747 S N 3.063 118.272 115.700 -0.818 0.000 2.589 747 S HA 0.670 5.143 4.470 0.004 0.000 0.265 747 S C 0.415 174.680 174.600 -0.558 0.000 1.342 747 S CA 0.248 57.816 58.200 -1.055 0.000 1.005 747 S CB 1.082 64.028 63.200 -0.424 0.000 0.909 747 S HN 2.450 nan 8.310 nan 0.000 0.555 748 G N 1.758 110.307 108.800 -0.418 0.000 3.225 748 G HA2 -0.006 3.957 3.960 0.004 0.000 0.686 748 G HA3 -0.006 3.957 3.960 0.004 0.000 0.686 748 G C -1.627 173.168 174.900 -0.175 0.000 1.105 748 G CA -0.387 44.582 45.100 -0.218 0.000 0.831 748 G HN 0.537 nan 8.290 nan 0.000 0.578 749 P HA -0.157 nan 4.420 nan 0.000 0.219 749 P C 1.514 178.784 177.300 -0.049 0.000 1.146 749 P CA 1.005 64.076 63.100 -0.050 0.000 0.808 749 P CB 0.134 31.821 31.700 -0.023 0.000 0.779 750 R N -0.362 120.102 120.500 -0.059 0.000 2.280 750 R HA 0.043 4.385 4.340 0.004 0.000 0.207 750 R C 1.208 177.476 176.300 -0.053 0.000 1.043 750 R CA 0.725 56.797 56.100 -0.047 0.000 1.006 750 R CB -0.550 29.724 30.300 -0.043 0.000 0.885 750 R HN 0.386 nan 8.270 nan 0.000 0.467 751 N N 0.624 119.273 118.700 -0.085 0.000 2.238 751 N HA 0.038 4.781 4.740 0.004 0.000 0.222 751 N C -0.020 175.453 175.510 -0.062 0.000 1.133 751 N CA -0.118 52.881 53.050 -0.086 0.000 0.854 751 N CB 0.544 38.946 38.487 -0.141 0.000 1.041 751 N HN 0.157 nan 8.380 nan 0.000 0.510 752 R N -1.127 119.351 120.500 -0.036 0.000 2.559 752 R HA 0.203 4.545 4.340 0.004 0.000 0.448 752 R C -1.153 175.154 176.300 0.012 0.000 0.953 752 R CA -0.380 55.727 56.100 0.012 0.000 1.086 752 R CB -0.502 29.831 30.300 0.055 0.000 1.491 752 R HN -0.174 nan 8.270 nan 0.000 0.597 753 V N 1.907 121.820 119.914 -0.002 0.000 2.458 753 V HA 0.253 4.376 4.120 0.004 0.000 0.287 753 V C 1.499 177.591 176.094 -0.003 0.000 1.009 753 V CA 1.371 63.670 62.300 -0.002 0.000 1.091 753 V CB 0.642 32.461 31.823 -0.007 0.000 0.960 753 V HN 0.822 nan 8.190 nan 0.000 0.476 754 G N 4.175 112.973 108.800 -0.002 0.000 2.153 754 G HA2 -0.248 3.715 3.960 0.004 0.000 0.252 754 G HA3 -0.248 3.715 3.960 0.004 0.000 0.252 754 G C 0.121 175.006 174.900 -0.025 0.000 0.994 754 G CA 0.763 45.856 45.100 -0.012 0.000 0.698 754 G HN 0.654 nan 8.290 nan 0.000 0.521 755 K N -1.207 119.185 120.400 -0.014 0.000 2.283 755 K HA 0.808 5.130 4.320 0.004 0.000 0.257 755 K C -0.453 176.148 176.600 0.001 0.000 1.066 755 K CA -1.129 55.140 56.287 -0.030 0.000 0.891 755 K CB 1.717 34.217 32.500 -0.001 0.000 1.438 755 K HN 0.064 nan 8.250 nan 0.000 0.464 756 I N 1.800 122.367 120.570 -0.005 0.000 2.436 756 I HA 0.255 4.427 4.170 0.004 0.000 0.289 756 I C -1.156 175.116 176.117 0.258 0.000 1.010 756 I CA -0.782 60.567 61.300 0.082 0.000 1.098 756 I CB 1.303 39.292 38.000 -0.018 0.000 1.266 756 I HN 0.448 nan 8.210 nan 0.000 0.434 757 F N 7.819 127.835 119.950 0.111 0.000 2.411 757 F HA 0.352 4.882 4.527 0.004 0.000 0.355 757 F C -0.150 175.748 175.800 0.164 0.000 1.117 757 F CA -0.757 57.322 58.000 0.132 0.000 1.139 757 F CB 0.995 40.041 39.000 0.076 0.000 1.120 757 F HN 0.067 nan 8.300 nan 0.000 0.493 758 V N 6.559 126.359 119.914 -0.191 0.000 2.287 758 V HA 0.026 4.148 4.120 0.004 0.000 0.246 758 V C 0.178 175.817 176.094 -0.759 0.000 1.165 758 V CA -0.445 61.685 62.300 -0.283 0.000 1.088 758 V CB -0.239 31.532 31.823 -0.088 0.000 1.242 758 V HN 0.600 nan 8.190 nan 0.000 0.497 759 D N 3.744 123.544 120.400 -0.999 0.000 2.401 759 D HA 0.016 4.659 4.640 0.004 0.000 0.254 759 D C 0.496 176.585 176.300 -0.351 0.000 1.192 759 D CA 0.040 53.439 54.000 -1.000 0.000 0.885 759 D CB 0.938 41.423 40.800 -0.524 0.000 1.147 759 D HN 0.679 nan 8.370 nan 0.000 0.478 760 Y N 1.963 122.139 120.300 -0.207 0.000 2.481 760 Y HA 0.291 4.843 4.550 0.004 0.000 0.247 760 Y C 1.561 177.465 175.900 0.007 0.000 1.151 760 Y CA -0.371 57.690 58.100 -0.066 0.000 1.238 760 Y CB -0.273 38.145 38.460 -0.071 0.000 1.179 760 Y HN 0.233 nan 8.280 nan 0.000 0.524 761 L N 0.603 121.572 121.223 -0.423 0.000 2.353 761 L HA -0.056 4.287 4.340 0.004 0.000 0.220 761 L C 1.852 178.687 176.870 -0.057 0.000 1.133 761 L CA 1.051 55.756 54.840 -0.226 0.000 0.798 761 L CB -0.353 41.562 42.059 -0.241 0.000 0.922 761 L HN 0.237 nan 8.230 nan 0.000 0.445 762 R N 0.334 120.816 120.500 -0.031 0.000 2.328 762 R HA 0.014 4.357 4.340 0.004 0.000 0.200 762 R C 0.621 176.966 176.300 0.075 0.000 0.983 762 R CA 0.130 56.231 56.100 0.002 0.000 1.062 762 R CB -0.211 30.085 30.300 -0.006 0.000 0.956 762 R HN 0.437 nan 8.270 nan 0.000 0.479 763 N N 0.403 119.182 118.700 0.131 0.000 2.268 763 N HA 0.043 4.785 4.740 0.004 0.000 0.204 763 N C -0.380 175.301 175.510 0.284 0.000 1.124 763 N CA 0.157 53.354 53.050 0.245 0.000 0.838 763 N CB 0.789 39.430 38.487 0.256 0.000 0.994 763 N HN -0.021 nan 8.380 nan 0.000 0.489 764 S N 0.693 116.447 115.700 0.090 0.000 2.601 764 S HA 0.179 4.651 4.470 0.004 0.000 0.271 764 S C 0.650 175.010 174.600 -0.401 0.000 1.305 764 S CA -0.605 57.566 58.200 -0.048 0.000 1.022 764 S CB 1.831 64.970 63.200 -0.102 0.000 0.940 764 S HN 0.240 nan 8.310 nan 0.000 0.525 765 R N 0.539 120.559 120.500 -0.799 0.000 2.522 765 R HA 0.323 4.665 4.340 0.004 0.000 0.284 765 R C 1.302 176.901 176.300 -1.169 0.000 1.032 765 R CA 1.214 56.297 56.100 -1.695 0.000 1.049 765 R CB -0.416 28.922 30.300 -1.602 0.000 0.956 765 R HN 0.998 nan 8.270 nan 0.000 0.422 766 G N 2.034 109.824 108.800 -1.683 0.000 2.234 766 G HA2 -0.299 3.664 3.960 0.004 0.000 0.235 766 G HA3 -0.299 3.664 3.960 0.004 0.000 0.235 766 G C 0.137 174.528 174.900 -0.848 0.000 0.997 766 G CA 0.015 44.330 45.100 -1.309 0.000 0.623 766 G HN 0.921 nan 8.290 nan 0.000 0.514 767 A N -0.119 122.316 122.820 -0.641 0.000 2.280 767 A HA 0.902 5.225 4.320 0.004 0.000 0.268 767 A C 0.771 178.242 177.584 -0.189 0.000 1.111 767 A CA 1.150 53.017 52.037 -0.283 0.000 0.814 767 A CB 0.715 19.616 19.000 -0.165 0.000 1.093 767 A HN 2.147 nan 8.150 nan 0.000 0.498 768 S N -1.682 114.045 115.700 0.045 0.000 2.615 768 S HA 0.772 5.244 4.470 0.004 0.000 0.269 768 S C -0.785 173.952 174.600 0.230 0.000 1.161 768 S CA -0.555 57.765 58.200 0.200 0.000 0.817 768 S CB 1.458 64.874 63.200 0.360 0.000 1.131 768 S HN 0.895 nan 8.310 nan 0.000 0.467 769 T N 0.999 115.685 114.554 0.219 0.000 2.893 769 T HA 0.547 4.899 4.350 0.004 0.000 0.293 769 T C -0.434 174.280 174.700 0.023 0.000 1.027 769 T CA -0.531 61.628 62.100 0.098 0.000 0.988 769 T CB 1.764 70.614 68.868 -0.030 0.000 1.043 769 T HN 0.909 nan 8.240 nan 0.000 0.461 770 V N 2.949 122.734 119.914 -0.214 0.000 2.720 770 V HA 0.391 4.513 4.120 0.004 0.000 0.307 770 V C 0.675 176.753 176.094 -0.027 0.000 1.071 770 V CA 0.090 62.159 62.300 -0.386 0.000 1.199 770 V CB 0.074 31.707 31.823 -0.316 0.000 0.900 770 V HN 1.088 nan 8.190 nan 0.000 0.494 771 A N 6.427 129.270 122.820 0.038 0.000 2.425 771 A HA 0.698 5.020 4.320 0.004 0.000 0.249 771 A C 0.652 178.259 177.584 0.039 0.000 1.084 771 A CA 0.081 52.174 52.037 0.093 0.000 0.781 771 A CB 0.323 19.409 19.000 0.144 0.000 1.019 771 A HN 1.963 nan 8.150 nan 0.000 0.490 772 A N 1.200 124.003 122.820 -0.029 0.000 2.546 772 A HA 0.414 4.736 4.320 0.004 0.000 0.243 772 A C 0.136 177.597 177.584 -0.204 0.000 1.063 772 A CA 0.700 52.546 52.037 -0.318 0.000 0.757 772 A CB -0.818 17.809 19.000 -0.622 0.000 0.991 772 A HN 1.603 nan 8.150 nan 0.000 0.503 773 Y N -0.045 120.170 120.300 -0.141 0.000 4.929 773 Y HA -0.268 4.284 4.550 0.004 0.000 0.252 773 Y C 1.169 177.106 175.900 0.061 0.000 0.950 773 Y CA 0.768 58.810 58.100 -0.097 0.000 1.935 773 Y CB -2.539 35.817 38.460 -0.174 0.000 1.440 773 Y HN 1.007 nan 8.280 nan 0.000 0.567 774 S N -0.684 115.129 115.700 0.189 0.000 2.610 774 S HA 0.740 5.212 4.470 0.004 0.000 0.273 774 S C 0.201 174.925 174.600 0.207 0.000 1.274 774 S CA -0.536 57.840 58.200 0.293 0.000 1.023 774 S CB 2.382 65.775 63.200 0.321 0.000 0.962 774 S HN 0.156 nan 8.310 nan 0.000 0.523 775 V N 2.432 122.486 119.914 0.235 0.000 2.732 775 V HA 0.457 4.580 4.120 0.004 0.000 0.297 775 V C 0.265 176.417 176.094 0.096 0.000 1.060 775 V CA -0.778 61.572 62.300 0.083 0.000 1.038 775 V CB 0.699 32.528 31.823 0.010 0.000 1.003 775 V HN 0.783 nan 8.190 nan 0.000 0.481 776 R N 2.491 123.020 120.500 0.049 0.000 2.460 776 R HA 0.577 4.920 4.340 0.004 0.000 0.303 776 R C 0.043 176.371 176.300 0.045 0.000 0.968 776 R CA -0.831 55.306 56.100 0.062 0.000 0.889 776 R CB 1.216 31.544 30.300 0.046 0.000 1.123 776 R HN 0.785 nan 8.270 nan 0.000 0.455 777 A N 4.499 127.354 122.820 0.060 0.000 3.048 777 A HA 0.235 4.558 4.320 0.004 0.000 0.264 777 A C 0.009 177.613 177.584 0.033 0.000 1.796 777 A CA -0.042 52.019 52.037 0.041 0.000 1.445 777 A CB -0.328 18.700 19.000 0.046 0.000 1.074 777 A HN 0.534 nan 8.150 nan 0.000 0.621 778 R N -0.057 120.455 120.500 0.020 0.000 2.817 778 R HA 0.356 4.699 4.340 0.004 0.000 0.268 778 R C -0.524 175.775 176.300 -0.002 0.000 1.027 778 R CA -0.982 55.125 56.100 0.011 0.000 0.928 778 R CB 1.220 31.527 30.300 0.011 0.000 1.228 778 R HN 0.614 nan 8.270 nan 0.000 0.469 779 E N 0.369 120.565 120.200 -0.007 0.000 2.529 779 E HA -0.010 4.343 4.350 0.004 0.000 0.259 779 E C 0.533 177.120 176.600 -0.023 0.000 0.966 779 E CA 1.533 57.925 56.400 -0.014 0.000 0.937 779 E CB 0.208 29.898 29.700 -0.016 0.000 0.923 779 E HN 0.760 nan 8.360 nan 0.000 0.468 780 G N 4.016 112.802 108.800 -0.023 0.000 2.179 780 G HA2 -0.319 3.643 3.960 0.004 0.000 0.260 780 G HA3 -0.319 3.643 3.960 0.004 0.000 0.260 780 G C 0.575 175.453 174.900 -0.037 0.000 0.977 780 G CA -0.003 45.079 45.100 -0.030 0.000 0.641 780 G HN 0.770 nan 8.290 nan 0.000 0.533 781 L N -0.361 120.841 121.223 -0.035 0.000 3.823 781 L HA -0.131 4.211 4.340 0.004 0.000 0.525 781 L C -1.221 175.612 176.870 -0.060 0.000 1.247 781 L CA 0.437 55.246 54.840 -0.050 0.000 0.776 781 L CB -1.488 40.523 42.059 -0.079 0.000 1.443 781 L HN 0.386 nan 8.230 nan 0.000 0.831 782 P HA 0.257 nan 4.420 nan 0.000 0.272 782 P C -0.116 177.178 177.300 -0.009 0.000 1.240 782 P CA -0.160 62.930 63.100 -0.017 0.000 0.791 782 P CB 1.548 33.236 31.700 -0.020 0.000 0.978 783 V N 0.525 120.454 119.914 0.026 0.000 2.864 783 V HA 0.289 4.411 4.120 0.004 0.000 0.314 783 V C 0.478 176.587 176.094 0.024 0.000 1.073 783 V CA -0.644 61.674 62.300 0.029 0.000 0.956 783 V CB 1.857 33.709 31.823 0.048 0.000 1.023 783 V HN 0.619 nan 8.190 nan 0.000 0.435 784 S N 2.745 118.433 115.700 -0.020 0.000 2.422 784 S HA 0.486 4.958 4.470 0.004 0.000 0.283 784 S C -0.662 173.795 174.600 -0.237 0.000 1.163 784 S CA -0.374 57.779 58.200 -0.079 0.000 1.054 784 S CB 0.208 63.375 63.200 -0.055 0.000 0.967 784 S HN 0.489 nan 8.310 nan 0.000 0.499 785 V N 8.768 128.552 119.914 -0.216 0.000 2.409 785 V HA 0.418 4.540 4.120 0.004 0.000 0.291 785 V C -2.282 173.517 176.094 -0.491 0.000 1.020 785 V CA -2.123 59.901 62.300 -0.459 0.000 0.848 785 V CB 1.548 33.162 31.823 -0.348 0.000 0.990 785 V HN 0.687 nan 8.190 nan 0.000 0.430 786 P HA 0.238 nan 4.420 nan 0.000 0.268 786 P C -0.756 176.273 177.300 -0.452 0.000 1.205 786 P CA 0.226 62.805 63.100 -0.868 0.000 0.771 786 P CB 0.765 31.364 31.700 -1.836 0.000 0.858 787 V N -0.057 119.778 119.914 -0.131 0.000 3.114 787 V HA 0.560 4.682 4.120 0.004 0.000 0.308 787 V C -0.689 175.429 176.094 0.040 0.000 1.168 787 V CA -1.090 61.197 62.300 -0.023 0.000 1.015 787 V CB 1.476 33.407 31.823 0.181 0.000 1.050 787 V HN 0.156 nan 8.190 nan 0.000 0.433 788 F N 1.156 121.202 119.950 0.160 0.000 2.418 788 F HA 0.550 5.080 4.527 0.005 0.000 0.341 788 F C 1.817 177.698 175.800 0.134 0.000 1.120 788 F CA 0.034 58.127 58.000 0.155 0.000 1.232 788 F CB 0.953 40.026 39.000 0.121 0.000 1.175 788 F HN 0.710 nan 8.300 nan 0.000 0.569 789 R N 0.791 121.472 120.500 0.302 0.000 2.120 789 R HA -0.156 4.187 4.340 0.004 0.000 0.234 789 R C 1.411 177.814 176.300 0.170 0.000 1.123 789 R CA 1.567 57.777 56.100 0.182 0.000 0.975 789 R CB 0.029 30.397 30.300 0.113 0.000 0.866 789 R HN 0.679 nan 8.270 nan 0.000 0.446 790 E N 0.545 120.860 120.200 0.191 0.000 2.204 790 E HA -0.191 4.162 4.350 0.004 0.000 0.195 790 E C 1.186 177.865 176.600 0.131 0.000 0.990 790 E CA 1.613 58.085 56.400 0.120 0.000 0.821 790 E CB 0.026 29.760 29.700 0.056 0.000 0.750 790 E HN 0.661 nan 8.360 nan 0.000 0.477 791 E N 0.017 120.338 120.200 0.202 0.000 2.463 791 E HA 0.032 4.385 4.350 0.004 0.000 0.193 791 E C 1.548 178.266 176.600 0.197 0.000 1.041 791 E CA -0.156 56.365 56.400 0.201 0.000 0.879 791 E CB -0.037 29.827 29.700 0.274 0.000 0.997 791 E HN 0.099 nan 8.360 nan 0.000 0.478 792 L N 2.299 123.627 121.223 0.175 0.000 1.989 792 L HA -0.183 4.160 4.340 0.004 0.000 0.211 792 L C 1.440 178.384 176.870 0.124 0.000 1.071 792 L CA 2.106 57.037 54.840 0.151 0.000 0.749 792 L CB -0.434 41.689 42.059 0.108 0.000 0.890 792 L HN 0.026 nan 8.230 nan 0.000 0.431 793 D N -1.071 119.383 120.400 0.089 0.000 2.378 793 D HA -0.091 4.552 4.640 0.004 0.000 0.222 793 D C 2.198 178.557 176.300 0.098 0.000 0.980 793 D CA 1.136 55.177 54.000 0.068 0.000 0.907 793 D CB -0.015 40.811 40.800 0.043 0.000 0.899 793 D HN 0.605 nan 8.370 nan 0.000 0.527 794 S N -0.595 115.176 115.700 0.118 0.000 2.524 794 S HA 0.064 4.536 4.470 0.004 0.000 0.216 794 S C 1.008 175.680 174.600 0.120 0.000 0.987 794 S CA -0.351 57.913 58.200 0.108 0.000 0.909 794 S CB -0.012 63.250 63.200 0.103 0.000 0.781 794 S HN 0.078 nan 8.310 nan 0.000 0.521 795 L N 1.622 122.957 121.223 0.185 0.000 2.439 795 L HA 0.240 4.583 4.340 0.004 0.000 0.269 795 L C 1.367 178.414 176.870 0.293 0.000 1.179 795 L CA -0.104 54.852 54.840 0.194 0.000 0.828 795 L CB 0.559 42.819 42.059 0.335 0.000 1.106 795 L HN 0.330 nan 8.230 nan 0.000 0.467 796 Q N 1.255 121.017 119.800 -0.063 0.000 2.316 796 Q HA 0.298 4.641 4.340 0.004 0.000 0.235 796 Q C 0.451 175.734 176.000 -1.195 0.000 0.863 796 Q CA 0.091 55.703 55.803 -0.318 0.000 0.939 796 Q CB 1.594 30.179 28.738 -0.256 0.000 1.108 796 Q HN 0.845 nan 8.270 nan 0.000 0.522 797 G N -0.304 107.770 108.800 -1.210 0.000 2.632 797 G HA2 0.441 4.403 3.960 0.004 0.000 0.292 797 G HA3 0.441 4.403 3.960 0.004 0.000 0.292 797 G C -0.502 173.833 174.900 -0.941 0.000 1.465 797 G CA -0.227 43.912 45.100 -1.602 0.000 0.824 797 G HN -0.042 nan 8.290 nan 0.000 0.509 798 A N -0.287 122.095 122.820 -0.731 0.000 2.168 798 A HA 0.127 4.449 4.320 0.004 0.000 0.215 798 A C 1.291 178.794 177.584 -0.135 0.000 1.152 798 A CA 1.315 53.259 52.037 -0.155 0.000 0.716 798 A CB -0.605 18.415 19.000 0.034 0.000 0.794 798 A HN 0.890 nan 8.150 nan 0.000 0.465 799 N N -1.006 117.557 118.700 -0.227 0.000 2.416 799 N HA 0.055 4.798 4.740 0.004 0.000 0.267 799 N C 0.971 176.362 175.510 -0.197 0.000 1.294 799 N CA 0.219 53.181 53.050 -0.146 0.000 0.891 799 N CB 0.049 38.461 38.487 -0.124 0.000 1.238 799 N HN 0.599 nan 8.380 nan 0.000 0.508 800 Q N -0.450 119.158 119.800 -0.320 0.000 2.297 800 Q HA -0.006 4.337 4.340 0.004 0.000 0.204 800 Q C -0.272 175.461 176.000 -0.444 0.000 0.962 800 Q CA 0.355 55.872 55.803 -0.477 0.000 0.879 800 Q CB 0.111 28.397 28.738 -0.753 0.000 0.947 800 Q HN 0.380 nan 8.270 nan 0.000 0.462 801 W N 2.393 123.647 121.300 -0.076 0.000 2.606 801 W HA 0.359 5.022 4.660 0.005 0.000 0.332 801 W C -0.322 176.157 176.519 -0.067 0.000 1.052 801 W CA -0.917 56.394 57.345 -0.058 0.000 1.223 801 W CB 1.286 30.719 29.460 -0.045 0.000 1.383 801 W HN 0.231 nan 8.180 nan 0.000 0.524 802 N N 0.035 118.838 118.700 0.171 0.000 2.761 802 N HA 0.368 5.111 4.740 0.004 0.000 0.283 802 N C 0.748 176.251 175.510 -0.012 0.000 1.377 802 N CA -0.834 52.239 53.050 0.038 0.000 0.791 802 N CB 0.668 39.153 38.487 -0.003 0.000 1.540 802 N HN 0.343 nan 8.380 nan 0.000 0.539 803 L N -2.476 118.648 121.223 -0.165 0.000 2.187 803 L HA 0.075 4.418 4.340 0.004 0.000 0.213 803 L C 1.517 178.367 176.870 -0.033 0.000 1.100 803 L CA 1.168 55.795 54.840 -0.356 0.000 0.765 803 L CB -0.182 41.407 42.059 -0.783 0.000 0.904 803 L HN 0.465 nan 8.230 nan 0.000 0.437 804 R N 0.466 120.972 120.500 0.009 0.000 2.210 804 R HA 0.043 4.385 4.340 0.004 0.000 0.203 804 R C 2.351 178.711 176.300 0.100 0.000 1.010 804 R CA 0.963 57.109 56.100 0.078 0.000 1.008 804 R CB 0.020 30.350 30.300 0.050 0.000 0.923 804 R HN 0.670 nan 8.270 nan 0.000 0.469 805 S N 0.054 115.818 115.700 0.107 0.000 2.517 805 S HA 0.000 4.473 4.470 0.004 0.000 0.214 805 S C 1.790 176.482 174.600 0.154 0.000 0.991 805 S CA -0.131 58.160 58.200 0.152 0.000 0.906 805 S CB 0.092 63.412 63.200 0.200 0.000 0.789 805 S HN 0.121 nan 8.310 nan 0.000 0.513 806 L N 3.008 124.287 121.223 0.092 0.000 2.042 806 L HA 0.098 4.441 4.340 0.004 0.000 0.210 806 L C -1.149 175.661 176.870 -0.100 0.000 1.076 806 L CA 1.868 56.677 54.840 -0.052 0.000 0.749 806 L CB -1.391 40.620 42.059 -0.080 0.000 0.893 806 L HN 0.141 nan 8.230 nan 0.000 0.432 807 P HA -0.244 nan 4.420 nan 0.000 0.216 807 P C 1.498 178.813 177.300 0.026 0.000 1.153 807 P CA 1.635 64.763 63.100 0.046 0.000 0.858 807 P CB -0.077 31.708 31.700 0.141 0.000 0.789 808 Q N -0.354 119.478 119.800 0.052 0.000 2.084 808 Q HA -0.245 4.098 4.340 0.004 0.000 0.202 808 Q C 2.362 178.392 176.000 0.049 0.000 0.978 808 Q CA 1.421 57.263 55.803 0.066 0.000 0.844 808 Q CB -0.241 28.559 28.738 0.104 0.000 0.898 808 Q HN -0.110 nan 8.270 nan 0.000 0.426 809 R N 0.579 121.084 120.500 0.007 0.000 2.083 809 R HA -0.125 4.218 4.340 0.004 0.000 0.237 809 R C 2.058 178.289 176.300 -0.115 0.000 1.137 809 R CA 1.822 57.859 56.100 -0.106 0.000 0.951 809 R CB -0.812 29.182 30.300 -0.510 0.000 0.851 809 R HN 0.400 nan 8.270 nan 0.000 0.434 810 L N 0.343 121.487 121.223 -0.133 0.000 2.083 810 L HA -0.148 4.194 4.340 0.004 0.000 0.209 810 L C 1.883 178.729 176.870 -0.042 0.000 1.083 810 L CA 1.459 56.232 54.840 -0.111 0.000 0.752 810 L CB -0.559 41.415 42.059 -0.142 0.000 0.899 810 L HN 0.266 nan 8.230 nan 0.000 0.433 811 D N 0.060 120.453 120.400 -0.013 0.000 2.149 811 D HA -0.147 4.496 4.640 0.004 0.000 0.201 811 D C 2.078 178.391 176.300 0.021 0.000 0.972 811 D CA 1.048 55.053 54.000 0.010 0.000 0.835 811 D CB 0.041 40.854 40.800 0.022 0.000 0.966 811 D HN 0.435 nan 8.370 nan 0.000 0.476 812 E N 0.472 120.691 120.200 0.032 0.000 2.077 812 E HA -0.094 4.259 4.350 0.004 0.000 0.193 812 E C 2.384 179.014 176.600 0.050 0.000 0.989 812 E CA 0.414 56.845 56.400 0.050 0.000 0.800 812 E CB -0.028 29.721 29.700 0.082 0.000 0.746 812 E HN 0.249 nan 8.360 nan 0.000 0.452 813 L N 0.379 121.628 121.223 0.042 0.000 2.093 813 L HA -0.065 4.277 4.340 0.004 0.000 0.208 813 L C 1.160 178.061 176.870 0.051 0.000 1.085 813 L CA 0.449 55.329 54.840 0.066 0.000 0.755 813 L CB -0.488 41.605 42.059 0.056 0.000 0.904 813 L HN 0.113 nan 8.230 nan 0.000 0.435 814 A N 0.252 123.088 122.820 0.027 0.000 2.466 814 A HA -0.092 4.231 4.320 0.004 0.000 0.295 814 A C 1.314 178.914 177.584 0.027 0.000 1.465 814 A CA 0.887 52.936 52.037 0.020 0.000 0.744 814 A CB -1.758 17.255 19.000 0.021 0.000 1.098 814 A HN 0.938 nan 8.150 nan 0.000 0.402 815 G N -0.993 107.822 108.800 0.025 0.000 2.345 815 G HA2 -0.202 3.761 3.960 0.004 0.000 0.218 815 G HA3 -0.202 3.761 3.960 0.004 0.000 0.218 815 G C -0.005 174.939 174.900 0.074 0.000 1.058 815 G CA 0.604 45.724 45.100 0.035 0.000 0.632 815 G HN 1.169 nan 8.290 nan 0.000 0.508 816 D N 2.066 122.533 120.400 0.112 0.000 2.502 816 D HA 0.436 5.079 4.640 0.004 0.000 0.249 816 D C -0.211 176.243 176.300 0.256 0.000 1.188 816 D CA 0.718 54.853 54.000 0.224 0.000 0.890 816 D CB 0.868 41.817 40.800 0.249 0.000 1.140 816 D HN 0.313 nan 8.370 nan 0.000 0.505 817 D N 3.133 123.685 120.400 0.253 0.000 2.440 817 D HA 0.258 4.901 4.640 0.004 0.000 0.239 817 D C -2.005 174.265 176.300 -0.050 0.000 1.084 817 D CA -2.425 51.627 54.000 0.087 0.000 0.843 817 D CB 1.721 42.569 40.800 0.080 0.000 1.097 817 D HN 0.008 nan 8.370 nan 0.000 0.531 818 P HA -0.070 nan 4.420 nan 0.000 0.217 818 P C 0.274 177.640 177.300 0.110 0.000 1.148 818 P CA 0.940 63.457 63.100 -0.973 0.000 0.828 818 P CB 0.122 31.307 31.700 -0.858 0.000 0.783 819 W N -1.417 119.825 121.300 -0.097 0.000 3.015 819 W HA 0.540 5.202 4.660 0.004 0.000 0.429 819 W C 1.602 178.134 176.519 0.021 0.000 0.976 819 W CA -1.020 56.346 57.345 0.035 0.000 2.086 819 W CB -1.408 27.977 29.460 -0.125 0.000 1.125 819 W HN -0.057 nan 8.180 nan 0.000 0.721 820 A N 0.187 123.170 122.820 0.273 0.000 1.948 820 A HA -0.211 4.111 4.320 0.004 0.000 0.220 820 A C 1.604 179.296 177.584 0.179 0.000 1.177 820 A CA 2.118 54.273 52.037 0.197 0.000 0.636 820 A CB -0.215 18.905 19.000 0.199 0.000 0.815 820 A HN 0.073 nan 8.150 nan 0.000 0.449 821 D N -2.504 118.051 120.400 0.258 0.000 2.328 821 D HA 0.069 4.711 4.640 0.004 0.000 0.221 821 D C 1.121 177.484 176.300 0.105 0.000 1.072 821 D CA 0.048 54.184 54.000 0.227 0.000 0.850 821 D CB -0.240 40.742 40.800 0.303 0.000 0.922 821 D HN 0.633 nan 8.370 nan 0.000 0.516 822 Y N 2.373 122.435 120.300 -0.396 0.000 2.049 822 Y HA -0.280 4.272 4.550 0.003 0.000 0.277 822 Y C 2.441 178.124 175.900 -0.362 0.000 1.143 822 Y CA 2.274 59.819 58.100 -0.925 0.000 1.115 822 Y CB -0.198 37.621 38.460 -1.068 0.000 0.975 822 Y HN 0.011 nan 8.280 nan 0.000 0.487 823 A N -0.218 122.640 122.820 0.063 0.000 1.978 823 A HA -0.160 4.163 4.320 0.004 0.000 0.220 823 A C 2.255 179.821 177.584 -0.030 0.000 1.170 823 A CA 1.774 53.845 52.037 0.057 0.000 0.636 823 A CB -1.601 17.448 19.000 0.082 0.000 0.810 823 A HN 0.637 nan 8.150 nan 0.000 0.448 824 G N -1.568 107.217 108.800 -0.025 0.000 2.985 824 G HA2 0.251 4.214 3.960 0.004 0.000 0.209 824 G HA3 0.251 4.214 3.960 0.004 0.000 0.209 824 G C 0.508 175.389 174.900 -0.033 0.000 1.165 824 G CA 0.577 45.668 45.100 -0.015 0.000 0.776 824 G HN 0.359 nan 8.290 nan 0.000 0.541 825 T N 2.334 116.840 114.554 -0.079 0.000 2.834 825 T HA 0.366 4.718 4.350 0.004 0.000 0.298 825 T C -0.044 174.600 174.700 -0.093 0.000 0.966 825 T CA 0.117 62.174 62.100 -0.071 0.000 1.141 825 T CB 0.934 69.756 68.868 -0.076 0.000 0.905 825 T HN -0.016 nan 8.240 nan 0.000 0.535 826 R N 4.211 124.677 120.500 -0.055 0.000 2.422 826 R HA 0.329 4.672 4.340 0.004 0.000 0.307 826 R C -0.272 176.005 176.300 -0.038 0.000 1.004 826 R CA -0.580 55.490 56.100 -0.049 0.000 0.882 826 R CB 1.638 31.918 30.300 -0.034 0.000 1.164 826 R HN 0.836 nan 8.270 nan 0.000 0.489 827 Q N 2.081 121.859 119.800 -0.037 0.000 2.482 827 Q HA 0.660 5.002 4.340 0.004 0.000 0.286 827 Q C -0.946 175.055 176.000 0.002 0.000 1.007 827 Q CA -1.214 54.575 55.803 -0.023 0.000 0.801 827 Q CB 2.903 31.623 28.738 -0.030 0.000 1.455 827 Q HN 0.575 nan 8.270 nan 0.000 0.398 828 R N 0.292 120.797 120.500 0.008 0.000 2.799 828 R HA 0.623 4.966 4.340 0.004 0.000 0.270 828 R C -1.100 175.172 176.300 -0.046 0.000 1.010 828 R CA -0.979 55.167 56.100 0.078 0.000 0.916 828 R CB 1.165 31.524 30.300 0.099 0.000 1.228 828 R HN 0.625 nan 8.270 nan 0.000 0.469 829 I N 1.785 122.279 120.570 -0.127 0.000 2.517 829 I HA 0.065 4.238 4.170 0.004 0.000 0.285 829 I C 0.328 176.336 176.117 -0.182 0.000 1.106 829 I CA 0.316 61.336 61.300 -0.467 0.000 1.402 829 I CB 1.277 38.767 38.000 -0.850 0.000 1.399 829 I HN 0.570 nan 8.210 nan 0.000 0.535 830 S N 4.051 119.656 115.700 -0.158 0.000 2.664 830 S HA 0.612 5.084 4.470 0.004 0.000 0.304 830 S C 1.014 175.587 174.600 -0.045 0.000 1.099 830 S CA -0.125 58.034 58.200 -0.068 0.000 1.003 830 S CB 1.782 64.959 63.200 -0.040 0.000 1.092 830 S HN 0.686 nan 8.310 nan 0.000 0.525 831 A N 2.504 125.307 122.820 -0.027 0.000 1.933 831 A HA 0.081 4.404 4.320 0.004 0.000 0.218 831 A C 2.251 179.832 177.584 -0.005 0.000 1.175 831 A CA 2.040 54.068 52.037 -0.014 0.000 0.628 831 A CB -1.394 17.598 19.000 -0.014 0.000 0.814 831 A HN 1.116 nan 8.150 nan 0.000 0.444 832 A N -0.345 122.471 122.820 -0.007 0.000 1.902 832 A HA -0.153 4.170 4.320 0.004 0.000 0.217 832 A C 2.259 179.846 177.584 0.006 0.000 1.181 832 A CA 1.845 53.880 52.037 -0.004 0.000 0.623 832 A CB -0.576 18.421 19.000 -0.006 0.000 0.818 832 A HN 0.557 nan 8.150 nan 0.000 0.443 833 M N -1.108 118.508 119.600 0.026 0.000 2.086 833 M HA -0.172 4.311 4.480 0.004 0.000 0.261 833 M C 2.374 178.729 176.300 0.091 0.000 1.067 833 M CA 1.634 56.985 55.300 0.084 0.000 1.116 833 M CB -0.487 32.215 32.600 0.170 0.000 1.348 833 M HN 0.347 nan 8.290 nan 0.000 0.407 834 R N -0.154 120.401 120.500 0.093 0.000 2.120 834 R HA -0.076 4.267 4.340 0.004 0.000 0.234 834 R C 2.327 178.625 176.300 -0.004 0.000 1.123 834 R CA 1.098 57.236 56.100 0.063 0.000 0.975 834 R CB -0.301 30.030 30.300 0.052 0.000 0.866 834 R HN 0.429 nan 8.270 nan 0.000 0.446 835 R N 0.746 121.241 120.500 -0.008 0.000 2.081 835 R HA -0.141 4.202 4.340 0.004 0.000 0.235 835 R C 2.222 178.496 176.300 -0.044 0.000 1.131 835 R CA 1.438 57.526 56.100 -0.020 0.000 0.960 835 R CB -0.147 30.145 30.300 -0.013 0.000 0.856 835 R HN 0.373 nan 8.270 nan 0.000 0.436 836 Q N 0.058 119.820 119.800 -0.064 0.000 2.291 836 Q HA -0.022 4.321 4.340 0.004 0.000 0.205 836 Q C 0.646 176.498 176.000 -0.247 0.000 0.970 836 Q CA 0.670 56.403 55.803 -0.116 0.000 0.876 836 Q CB 0.088 28.758 28.738 -0.114 0.000 0.935 836 Q HN 0.273 nan 8.270 nan 0.000 0.455 837 L N 0.000 121.079 121.223 -0.241 0.000 2.949 837 L HA 0.000 4.343 4.340 0.004 0.000 0.249 837 L CA 0.000 54.643 54.840 -0.329 0.000 0.813 837 L CB 0.000 41.857 42.059 -0.336 0.000 0.961 837 L HN 0.000 nan 8.230 nan 0.000 0.502