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 3iq7_1_A DATA FIRST_RESID 471 DATA SEQUENCE GPVPFSHCLP TEKLQRCEKI GEGVFGEVFQ TIADHTPVAI KIIAIEGPDL DATA SEQUENCE VNGSHQKTFE EILPEIIISK ELSLLSGEVC NRTEGFIGLN SVHCVQGSYP DATA SEQUENCE PLLLKAWDHY NSTKGSANDR PDFFKDDQLF IVLEFEFGGI DLEQMRTKLS DATA SEQUENCE SLATAKSILH QLTASLAVAE ASLRFEHRDL HWGNVLLKKT SLKKLHYTLN DATA SEQUENCE GKSSTIPSCG LQVSIIDYTL SRLERDGIVV FCDVSMDEDL FTGDGDYQFD DATA SEQUENCE IYRLMKKENN NRWGEYHPYS NVLWLHYLTD KMLKQMTFKT KCNTPAMKQI DATA SEQUENCE KRKIQEFHRT MLNFSSATDL LCQHSLFK 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 471 G HA2 0.000 nan 3.960 nan 0.000 0.244 471 G HA3 0.000 4.498 3.960 0.897 0.000 0.244 471 G C 0.000 174.885 174.900 -0.026 0.000 0.946 471 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 472 P HA 0.503 nan 4.420 nan 0.000 0.272 472 P C 0.026 177.290 177.300 -0.060 0.000 1.223 472 P CA -0.166 62.927 63.100 -0.012 0.000 0.784 472 P CB 1.364 33.075 31.700 0.018 0.000 0.923 473 V N -1.157 118.693 119.914 -0.107 0.000 2.837 473 V HA 0.554 5.212 4.120 0.897 0.000 0.310 473 V C -2.415 173.621 176.094 -0.098 0.000 1.059 473 V CA -2.498 59.709 62.300 -0.155 0.000 1.004 473 V CB 0.803 32.419 31.823 -0.346 0.000 1.045 473 V HN 0.439 nan 8.190 nan 0.000 0.465 474 P HA 0.240 nan 4.420 nan 0.000 0.272 474 P C 0.432 177.731 177.300 -0.002 0.000 1.240 474 P CA -0.145 62.959 63.100 0.006 0.000 0.791 474 P CB 0.502 32.230 31.700 0.045 0.000 0.978 475 F N 0.695 120.611 119.950 -0.058 0.000 2.120 475 F HA -0.246 4.819 4.527 0.897 0.000 0.300 475 F C 2.670 178.408 175.800 -0.104 0.000 1.095 475 F CA 2.729 60.658 58.000 -0.119 0.000 1.249 475 F CB -1.026 37.855 39.000 -0.198 0.000 0.995 475 F HN 0.307 nan 8.300 nan 0.000 0.480 476 S N -1.449 114.322 115.700 0.119 0.000 2.442 476 S HA -0.310 4.698 4.470 0.897 0.000 0.236 476 S C 1.845 176.452 174.600 0.012 0.000 1.007 476 S CA 1.431 59.654 58.200 0.038 0.000 0.965 476 S CB -1.058 62.156 63.200 0.024 0.000 0.773 476 S HN 0.615 nan 8.310 nan 0.000 0.504 477 H N 0.462 119.488 119.070 -0.074 0.000 2.319 477 H HA -0.047 5.047 4.556 0.896 0.000 0.299 477 H C 1.915 177.137 175.328 -0.177 0.000 1.092 477 H CA 2.235 58.210 56.048 -0.121 0.000 1.302 477 H CB -0.715 28.961 29.762 -0.145 0.000 1.373 477 H HN 0.496 nan 8.280 nan 0.000 0.497 478 C N -0.330 118.878 119.300 -0.155 0.000 2.504 478 C HA 0.227 5.226 4.460 0.897 0.000 0.279 478 C C 0.910 175.821 174.990 -0.132 0.000 1.358 478 C CA 0.084 58.965 59.018 -0.227 0.000 1.747 478 C CB -0.273 27.353 27.740 -0.190 0.000 2.037 478 C HN 0.436 nan 8.230 nan 0.000 0.503 479 L N 1.587 122.767 121.223 -0.072 0.000 2.594 479 L HA 0.293 5.171 4.340 0.897 0.000 0.245 479 L C -2.332 174.502 176.870 -0.060 0.000 1.460 479 L CA -1.195 53.611 54.840 -0.056 0.000 0.865 479 L CB 0.733 42.773 42.059 -0.032 0.000 1.131 479 L HN 0.042 nan 8.230 nan 0.000 0.506 480 P HA 0.104 nan 4.420 nan 0.000 0.271 480 P C 0.864 178.129 177.300 -0.059 0.000 1.244 480 P CA -0.154 62.909 63.100 -0.061 0.000 0.793 480 P CB 0.756 32.416 31.700 -0.067 0.000 0.984 481 T N -0.495 114.028 114.554 -0.052 0.000 2.653 481 T HA -0.254 4.634 4.350 0.897 0.000 0.268 481 T C 2.069 176.739 174.700 -0.050 0.000 1.035 481 T CA 2.636 64.704 62.100 -0.053 0.000 1.154 481 T CB -1.161 67.682 68.868 -0.041 0.000 0.862 481 T HN 0.654 nan 8.240 nan 0.000 0.441 482 E N 1.587 121.763 120.200 -0.039 0.000 2.072 482 E HA -0.125 4.764 4.350 0.897 0.000 0.191 482 E C 1.921 178.499 176.600 -0.036 0.000 0.985 482 E CA 1.758 58.139 56.400 -0.032 0.000 0.801 482 E CB -0.620 29.069 29.700 -0.018 0.000 0.750 482 E HN 0.659 nan 8.360 nan 0.000 0.452 483 K N -0.534 119.843 120.400 -0.039 0.000 2.057 483 K HA 0.024 4.882 4.320 0.897 0.000 0.207 483 K C 2.279 178.842 176.600 -0.061 0.000 1.049 483 K CA 1.143 57.405 56.287 -0.041 0.000 0.931 483 K CB -0.265 32.209 32.500 -0.043 0.000 0.714 483 K HN 0.370 nan 8.250 nan 0.000 0.440 484 L N 0.592 121.765 121.223 -0.084 0.000 2.093 484 L HA -0.192 4.686 4.340 0.897 0.000 0.208 484 L C 2.401 179.211 176.870 -0.099 0.000 1.085 484 L CA 1.285 56.051 54.840 -0.124 0.000 0.755 484 L CB -0.239 41.731 42.059 -0.148 0.000 0.904 484 L HN 0.290 nan 8.230 nan 0.000 0.435 485 Q N -0.468 119.289 119.800 -0.071 0.000 2.291 485 Q HA -0.161 4.717 4.340 0.897 0.000 0.205 485 Q C 1.860 177.833 176.000 -0.044 0.000 0.970 485 Q CA 1.018 56.788 55.803 -0.055 0.000 0.876 485 Q CB 0.059 28.769 28.738 -0.045 0.000 0.935 485 Q HN 0.403 nan 8.270 nan 0.000 0.455 486 R N -0.927 119.548 120.500 -0.041 0.000 2.334 486 R HA 0.151 5.029 4.340 0.897 0.000 0.216 486 R C -0.058 176.235 176.300 -0.011 0.000 0.905 486 R CA -0.368 55.713 56.100 -0.031 0.000 1.064 486 R CB 0.416 30.697 30.300 -0.032 0.000 1.046 486 R HN 0.097 nan 8.270 nan 0.000 0.508 487 C N 2.115 121.407 119.300 -0.012 0.000 2.632 487 C HA 0.139 5.137 4.460 0.897 0.000 0.415 487 C C 0.326 175.391 174.990 0.125 0.000 1.332 487 C CA -0.358 58.687 59.018 0.044 0.000 1.874 487 C CB 0.382 28.077 27.740 -0.074 0.000 2.596 487 C HN 0.273 nan 8.230 nan 0.000 0.590 488 E N 1.428 121.751 120.200 0.206 0.000 2.234 488 E HA 0.291 5.179 4.350 0.897 0.000 0.266 488 E C -0.679 176.112 176.600 0.317 0.000 0.877 488 E CA -0.987 55.553 56.400 0.233 0.000 0.758 488 E CB 2.102 31.879 29.700 0.130 0.000 1.170 488 E HN 0.698 nan 8.360 nan 0.000 0.415 489 K N 2.159 122.743 120.400 0.305 0.000 2.379 489 K HA 0.223 5.081 4.320 0.897 0.000 0.284 489 K C 0.753 177.365 176.600 0.021 0.000 1.044 489 K CA 0.071 56.322 56.287 -0.060 0.000 0.974 489 K CB 0.154 32.474 32.500 -0.301 0.000 0.962 489 K HN 0.749 nan 8.250 nan 0.000 0.474 490 I N 0.218 120.750 120.570 -0.063 0.000 4.227 490 I HA 0.429 5.137 4.170 0.897 0.000 0.334 490 I C 0.501 176.646 176.117 0.047 0.000 1.341 490 I CA -0.505 60.849 61.300 0.092 0.000 1.123 490 I CB 1.002 39.096 38.000 0.157 0.000 1.097 490 I HN 0.633 nan 8.210 nan 0.000 0.399 491 G N 1.571 110.267 108.800 -0.173 0.000 2.441 491 G HA2 0.559 5.057 3.960 0.897 0.000 0.294 491 G HA3 0.559 5.057 3.960 0.897 0.000 0.294 491 G C -1.991 172.753 174.900 -0.260 0.000 1.393 491 G CA -0.283 44.735 45.100 -0.137 0.000 0.796 491 G HN 0.462 nan 8.290 nan 0.000 0.494 492 E N -1.683 118.424 120.200 -0.156 0.000 2.416 492 E HA 0.712 5.600 4.350 0.897 0.000 0.280 492 E C -0.328 176.041 176.600 -0.386 0.000 1.055 492 E CA -0.736 55.472 56.400 -0.319 0.000 0.825 492 E CB 1.576 31.066 29.700 -0.349 0.000 1.312 492 E HN 1.626 nan 8.360 nan 0.000 0.452 493 G N -0.194 108.033 108.800 -0.954 0.000 2.619 493 G HA2 0.364 4.862 3.960 0.897 0.000 0.305 493 G HA3 0.364 4.862 3.960 0.897 0.000 0.305 493 G C 0.282 174.835 174.900 -0.579 0.000 1.330 493 G CA -0.249 44.478 45.100 -0.622 0.000 0.789 493 G HN 0.347 nan 8.290 nan 0.000 0.487 494 V N 0.467 120.255 119.914 -0.209 0.000 2.380 494 V HA -0.181 4.477 4.120 0.897 0.000 0.251 494 V C 2.654 178.709 176.094 -0.064 0.000 1.063 494 V CA 2.940 65.189 62.300 -0.085 0.000 1.055 494 V CB -1.301 30.527 31.823 0.010 0.000 0.657 494 V HN 0.644 nan 8.190 nan 0.000 0.455 495 F N 0.566 120.566 119.950 0.083 0.000 2.250 495 F HA 0.308 5.373 4.527 0.896 0.000 0.301 495 F C 1.279 177.162 175.800 0.138 0.000 1.077 495 F CA 1.002 59.059 58.000 0.095 0.000 1.348 495 F CB -0.676 38.374 39.000 0.083 0.000 1.040 495 F HN 0.264 nan 8.300 nan 0.000 0.509 496 G N -0.229 108.374 108.800 -0.328 0.000 2.286 496 G HA2 0.202 4.700 3.960 0.897 0.000 0.118 496 G HA3 0.202 4.700 3.960 0.897 0.000 0.118 496 G C -1.518 173.279 174.900 -0.172 0.000 1.267 496 G CA -0.401 44.708 45.100 0.016 0.000 1.171 496 G HN 0.215 nan 8.290 nan 0.000 0.465 497 E N -0.661 119.687 120.200 0.246 0.000 2.340 497 E HA 0.643 5.532 4.350 0.897 0.000 0.273 497 E C -1.205 175.498 176.600 0.172 0.000 0.891 497 E CA -0.620 55.843 56.400 0.104 0.000 0.757 497 E CB 2.571 32.404 29.700 0.221 0.000 1.231 497 E HN 0.650 nan 8.360 nan 0.000 0.439 498 V N 2.466 122.298 119.914 -0.137 0.000 2.531 498 V HA 0.499 5.157 4.120 0.897 0.000 0.301 498 V C -0.919 174.999 176.094 -0.293 0.000 1.034 498 V CA -0.707 61.581 62.300 -0.020 0.000 0.865 498 V CB 0.760 32.644 31.823 0.102 0.000 0.995 498 V HN 0.487 nan 8.190 nan 0.000 0.424 499 F N 2.207 122.249 119.950 0.154 0.000 2.532 499 F HA 0.575 5.641 4.527 0.898 0.000 0.321 499 F C 0.233 176.109 175.800 0.126 0.000 1.089 499 F CA -0.547 57.525 58.000 0.120 0.000 0.926 499 F CB 1.954 41.013 39.000 0.099 0.000 1.168 499 F HN 0.425 nan 8.300 nan 0.000 0.459 500 Q N 1.702 121.662 119.800 0.267 0.000 2.243 500 Q HA 0.598 5.476 4.340 0.897 0.000 0.252 500 Q C -0.612 175.454 176.000 0.109 0.000 0.909 500 Q CA -0.081 55.818 55.803 0.160 0.000 0.922 500 Q CB 1.759 30.522 28.738 0.042 0.000 1.215 500 Q HN 0.873 nan 8.270 nan 0.000 0.427 501 T N 2.343 116.935 114.554 0.064 0.000 2.612 501 T HA 0.549 5.437 4.350 0.897 0.000 0.296 501 T C -1.655 173.045 174.700 0.001 0.000 1.148 501 T CA -0.579 61.536 62.100 0.024 0.000 1.077 501 T CB 0.974 69.863 68.868 0.034 0.000 1.591 501 T HN 0.499 nan 8.240 nan 0.000 0.479 502 I N 1.907 122.479 120.570 0.004 0.000 2.466 502 I HA 0.660 5.368 4.170 0.897 0.000 0.289 502 I C -0.312 175.826 176.117 0.034 0.000 1.026 502 I CA -0.805 60.504 61.300 0.013 0.000 1.078 502 I CB 1.140 39.138 38.000 -0.004 0.000 1.249 502 I HN 0.787 nan 8.210 nan 0.000 0.429 503 A N 4.713 127.564 122.820 0.050 0.000 2.319 503 A HA 0.557 5.415 4.320 0.897 0.000 0.310 503 A C -0.173 177.443 177.584 0.054 0.000 1.152 503 A CA -0.399 51.664 52.037 0.043 0.000 0.783 503 A CB 0.489 19.511 19.000 0.037 0.000 1.184 503 A HN 0.807 nan 8.150 nan 0.000 0.474 504 D N 2.703 123.130 120.400 0.045 0.000 2.740 504 D HA -0.198 4.981 4.640 0.897 0.000 0.231 504 D C 0.269 176.626 176.300 0.096 0.000 1.194 504 D CA 1.926 55.932 54.000 0.010 0.000 0.673 504 D CB -1.515 39.264 40.800 -0.034 0.000 0.995 504 D HN 1.013 nan 8.370 nan 0.000 0.411 505 H N -2.841 116.226 119.070 -0.005 0.000 2.921 505 H HA -0.191 4.903 4.556 0.897 0.000 0.281 505 H C -0.208 175.123 175.328 0.004 0.000 1.165 505 H CA 1.101 57.147 56.048 -0.004 0.000 1.151 505 H CB -1.383 28.377 29.762 -0.003 0.000 1.311 505 H HN 0.203 nan 8.280 nan 0.000 0.361 506 T N 1.547 116.173 114.554 0.119 0.000 2.841 506 T HA 0.293 5.182 4.350 0.897 0.000 0.285 506 T C -2.523 172.216 174.700 0.066 0.000 0.991 506 T CA -1.366 60.785 62.100 0.084 0.000 0.966 506 T CB 2.600 71.518 68.868 0.083 0.000 0.962 506 T HN -0.048 nan 8.240 nan 0.000 0.438 507 P HA 0.301 nan 4.420 nan 0.000 0.268 507 P C -0.593 176.784 177.300 0.128 0.000 1.204 507 P CA -0.287 62.828 63.100 0.026 0.000 0.768 507 P CB 0.542 32.211 31.700 -0.051 0.000 0.842 508 V N -0.714 119.277 119.914 0.129 0.000 3.159 508 V HA 0.944 5.602 4.120 0.897 0.000 0.308 508 V C -1.085 175.160 176.094 0.252 0.000 1.190 508 V CA -1.578 60.846 62.300 0.206 0.000 1.037 508 V CB 1.833 33.746 31.823 0.151 0.000 1.060 508 V HN 0.595 nan 8.190 nan 0.000 0.437 509 A N 3.319 126.327 122.820 0.314 0.000 2.330 509 A HA 0.886 5.744 4.320 0.897 0.000 0.313 509 A C -0.778 177.004 177.584 0.331 0.000 1.124 509 A CA -0.618 51.616 52.037 0.329 0.000 0.774 509 A CB 0.941 20.137 19.000 0.327 0.000 1.198 509 A HN 0.839 nan 8.150 nan 0.000 0.465 510 I N 2.222 122.977 120.570 0.309 0.000 2.355 510 I HA 0.357 5.065 4.170 0.897 0.000 0.288 510 I C 0.111 176.435 176.117 0.345 0.000 0.999 510 I CA -0.336 61.143 61.300 0.298 0.000 1.163 510 I CB 1.319 39.475 38.000 0.260 0.000 1.316 510 I HN 0.759 nan 8.210 nan 0.000 0.454 511 K N 7.724 128.325 120.400 0.335 0.000 2.240 511 K HA 0.642 5.501 4.320 0.897 0.000 0.271 511 K C -1.176 175.610 176.600 0.311 0.000 1.018 511 K CA -0.440 56.043 56.287 0.326 0.000 0.874 511 K CB 1.221 33.883 32.500 0.270 0.000 1.098 511 K HN 0.569 nan 8.250 nan 0.000 0.458 512 I N 6.526 127.331 120.570 0.392 0.000 2.389 512 I HA 0.357 5.065 4.170 0.897 0.000 0.288 512 I C -0.561 175.830 176.117 0.457 0.000 0.999 512 I CA -0.887 60.638 61.300 0.375 0.000 1.129 512 I CB 1.537 39.760 38.000 0.372 0.000 1.288 512 I HN 0.513 nan 8.210 nan 0.000 0.444 513 I N 5.484 126.299 120.570 0.408 0.000 2.439 513 I HA 0.445 5.153 4.170 0.897 0.000 0.285 513 I C 0.371 176.664 176.117 0.294 0.000 1.021 513 I CA -0.616 60.902 61.300 0.363 0.000 1.091 513 I CB 1.973 40.121 38.000 0.246 0.000 1.242 513 I HN 0.603 nan 8.210 nan 0.000 0.439 514 A N 7.888 130.829 122.820 0.203 0.000 2.488 514 A HA 0.654 5.512 4.320 0.897 0.000 0.249 514 A C -0.218 177.244 177.584 -0.203 0.000 1.083 514 A CA 0.066 51.927 52.037 -0.292 0.000 0.768 514 A CB -0.005 18.801 19.000 -0.323 0.000 1.017 514 A HN 0.749 nan 8.150 nan 0.000 0.496 515 I N -1.941 118.422 120.570 -0.345 0.000 2.892 515 I HA 0.720 5.428 4.170 0.897 0.000 0.306 515 I C 0.286 176.217 176.117 -0.310 0.000 1.078 515 I CA -0.815 60.316 61.300 -0.281 0.000 1.032 515 I CB 1.949 39.734 38.000 -0.359 0.000 1.229 515 I HN 0.643 nan 8.210 nan 0.000 0.435 516 E N 0.687 120.744 120.200 -0.239 0.000 3.916 516 E HA -0.153 4.735 4.350 0.897 0.000 0.331 516 E C 0.325 176.864 176.600 -0.103 0.000 0.729 516 E CA 1.186 57.465 56.400 -0.202 0.000 1.222 516 E CB -1.602 27.905 29.700 -0.322 0.000 1.633 516 E HN 1.090 nan 8.360 nan 0.000 0.437 517 G N 0.750 109.510 108.800 -0.065 0.000 2.462 517 G HA2 0.484 4.982 3.960 0.897 0.000 0.319 517 G HA3 0.484 4.982 3.960 0.897 0.000 0.319 517 G C -1.304 173.639 174.900 0.072 0.000 1.171 517 G CA -0.519 44.589 45.100 0.013 0.000 0.920 517 G HN -0.107 nan 8.290 nan 0.000 0.499 518 P HA 0.101 nan 4.420 nan 0.000 0.239 518 P C -0.299 177.108 177.300 0.179 0.000 1.188 518 P CA 0.138 63.303 63.100 0.109 0.000 0.794 518 P CB 0.573 32.312 31.700 0.064 0.000 0.937 519 D N 0.895 121.386 120.400 0.153 0.000 2.341 519 D HA 0.154 5.332 4.640 0.897 0.000 0.245 519 D C 0.689 177.010 176.300 0.035 0.000 1.106 519 D CA -0.118 53.926 54.000 0.072 0.000 0.905 519 D CB 1.223 42.074 40.800 0.084 0.000 1.202 519 D HN 0.049 nan 8.370 nan 0.000 0.426 520 L N 1.046 122.174 121.223 -0.158 0.000 2.456 520 L HA 0.167 5.045 4.340 0.897 0.000 0.272 520 L C -0.008 176.772 176.870 -0.149 0.000 1.189 520 L CA -0.221 54.466 54.840 -0.255 0.000 0.846 520 L CB 0.587 42.439 42.059 -0.344 0.000 1.111 520 L HN -0.004 nan 8.230 nan 0.000 0.475 521 V N 3.187 123.083 119.914 -0.031 0.000 2.482 521 V HA 0.266 4.924 4.120 0.897 0.000 0.295 521 V C -0.216 175.905 176.094 0.045 0.000 1.026 521 V CA -0.811 61.553 62.300 0.108 0.000 0.856 521 V CB 1.416 33.413 31.823 0.291 0.000 1.001 521 V HN 0.900 nan 8.190 nan 0.000 0.424 522 N N 3.907 122.622 118.700 0.024 0.000 2.721 522 N HA -0.217 5.061 4.740 0.897 0.000 0.249 522 N C 1.164 176.658 175.510 -0.026 0.000 1.072 522 N CA 1.592 54.648 53.050 0.010 0.000 0.710 522 N CB -1.152 37.352 38.487 0.028 0.000 0.993 522 N HN 1.612 nan 8.380 nan 0.000 0.547 523 G N -2.670 106.090 108.800 -0.066 0.000 2.176 523 G HA2 -0.286 4.212 3.960 0.897 0.000 0.253 523 G HA3 -0.286 4.212 3.960 0.897 0.000 0.253 523 G C 0.001 174.843 174.900 -0.098 0.000 0.979 523 G CA 0.590 45.640 45.100 -0.084 0.000 0.641 523 G HN 0.667 nan 8.290 nan 0.000 0.530 524 S N -0.231 115.414 115.700 -0.092 0.000 2.599 524 S HA 0.680 5.689 4.470 0.897 0.000 0.287 524 S C -0.486 174.045 174.600 -0.115 0.000 1.105 524 S CA -0.856 57.296 58.200 -0.081 0.000 0.899 524 S CB 1.487 64.682 63.200 -0.008 0.000 1.100 524 S HN 0.342 nan 8.310 nan 0.000 0.482 525 H N 1.462 120.536 119.070 0.007 0.000 2.679 525 H HA 0.207 5.300 4.556 0.895 0.000 0.369 525 H C 0.268 175.610 175.328 0.024 0.000 1.178 525 H CA 0.263 56.318 56.048 0.012 0.000 1.419 525 H CB 0.507 30.270 29.762 0.001 0.000 1.458 525 H HN 0.533 nan 8.280 nan 0.000 0.605 526 Q N 1.550 121.457 119.800 0.178 0.000 2.340 526 Q HA 0.145 5.023 4.340 0.897 0.000 0.249 526 Q C 0.133 176.165 176.000 0.053 0.000 0.957 526 Q CA -0.211 55.650 55.803 0.097 0.000 0.882 526 Q CB 1.180 29.958 28.738 0.067 0.000 1.235 526 Q HN 0.349 nan 8.270 nan 0.000 0.439 527 K N 1.136 121.553 120.400 0.028 0.000 2.319 527 K HA 0.061 4.920 4.320 0.897 0.000 0.265 527 K C 0.327 176.895 176.600 -0.054 0.000 1.000 527 K CA -0.010 56.277 56.287 -0.001 0.000 0.943 527 K CB 0.349 32.853 32.500 0.007 0.000 0.950 527 K HN 0.647 nan 8.250 nan 0.000 0.485 528 T N -1.524 113.004 114.554 -0.043 0.000 2.816 528 T HA 0.143 5.031 4.350 0.897 0.000 0.282 528 T C 1.185 175.864 174.700 -0.035 0.000 0.993 528 T CA -0.510 61.554 62.100 -0.061 0.000 0.994 528 T CB 0.266 69.140 68.868 0.010 0.000 1.025 528 T HN 0.343 nan 8.240 nan 0.000 0.529 529 F N 1.139 121.080 119.950 -0.015 0.000 2.091 529 F HA 0.007 5.071 4.527 0.895 0.000 0.299 529 F C 3.196 178.986 175.800 -0.017 0.000 1.103 529 F CA 2.310 60.300 58.000 -0.016 0.000 1.228 529 F CB -1.260 37.729 39.000 -0.019 0.000 0.984 529 F HN 0.871 nan 8.300 nan 0.000 0.477 530 E N 0.252 120.565 120.200 0.189 0.000 2.110 530 E HA -0.216 4.672 4.350 0.897 0.000 0.193 530 E C 1.859 178.482 176.600 0.038 0.000 0.988 530 E CA 1.592 58.043 56.400 0.085 0.000 0.804 530 E CB -0.964 28.767 29.700 0.052 0.000 0.745 530 E HN 0.635 nan 8.360 nan 0.000 0.458 531 E N -1.118 119.099 120.200 0.028 0.000 2.208 531 E HA 0.045 4.933 4.350 0.897 0.000 0.193 531 E C 1.864 178.468 176.600 0.006 0.000 0.988 531 E CA 0.775 57.173 56.400 -0.003 0.000 0.828 531 E CB 0.064 29.760 29.700 -0.008 0.000 0.763 531 E HN 0.503 nan 8.360 nan 0.000 0.478 532 I N 0.393 120.982 120.570 0.032 0.000 3.226 532 I HA -0.073 4.636 4.170 0.897 0.000 0.277 532 I C 1.635 177.782 176.117 0.051 0.000 1.243 532 I CA 0.305 61.629 61.300 0.040 0.000 1.459 532 I CB 0.261 38.286 38.000 0.042 0.000 1.093 532 I HN 0.047 nan 8.210 nan 0.000 0.453 533 L N 1.845 123.100 121.223 0.053 0.000 2.042 533 L HA -0.053 4.825 4.340 0.897 0.000 0.210 533 L C -0.584 176.305 176.870 0.032 0.000 1.076 533 L CA 2.267 57.134 54.840 0.045 0.000 0.749 533 L CB -1.696 40.386 42.059 0.039 0.000 0.893 533 L HN 0.147 nan 8.230 nan 0.000 0.432 534 P HA -0.211 nan 4.420 nan 0.000 0.215 534 P C 1.477 178.813 177.300 0.061 0.000 1.153 534 P CA 1.484 64.600 63.100 0.026 0.000 0.853 534 P CB 0.030 31.726 31.700 -0.008 0.000 0.788 535 E N -0.374 119.867 120.200 0.070 0.000 2.077 535 E HA -0.173 4.715 4.350 0.897 0.000 0.193 535 E C 1.904 178.583 176.600 0.132 0.000 0.989 535 E CA 0.999 57.469 56.400 0.116 0.000 0.800 535 E CB -0.493 29.260 29.700 0.089 0.000 0.746 535 E HN 0.137 nan 8.360 nan 0.000 0.452 536 I N 0.705 121.325 120.570 0.083 0.000 2.142 536 I HA -0.292 4.416 4.170 0.897 0.000 0.240 536 I C 2.417 178.558 176.117 0.041 0.000 1.078 536 I CA 1.026 62.361 61.300 0.058 0.000 1.343 536 I CB -0.248 37.771 38.000 0.031 0.000 1.046 536 I HN 0.186 nan 8.210 nan 0.000 0.405 537 I N 0.668 121.255 120.570 0.029 0.000 2.151 537 I HA -0.333 4.375 4.170 0.897 0.000 0.243 537 I C 2.435 178.547 176.117 -0.008 0.000 1.080 537 I CA 1.817 63.121 61.300 0.007 0.000 1.339 537 I CB -0.298 37.708 38.000 0.010 0.000 1.039 537 I HN 0.180 nan 8.210 nan 0.000 0.409 538 I N -0.219 120.357 120.570 0.011 0.000 2.353 538 I HA -0.212 4.496 4.170 0.897 0.000 0.248 538 I C 2.563 178.580 176.117 -0.167 0.000 1.119 538 I CA 0.958 62.215 61.300 -0.073 0.000 1.417 538 I CB -0.276 37.718 38.000 -0.009 0.000 1.078 538 I HN 0.131 nan 8.210 nan 0.000 0.421 539 S N 0.895 116.637 115.700 0.070 0.000 2.359 539 S HA -0.206 4.802 4.470 0.897 0.000 0.224 539 S C 1.948 176.591 174.600 0.071 0.000 1.035 539 S CA 1.369 59.717 58.200 0.246 0.000 1.018 539 S CB -0.244 63.237 63.200 0.469 0.000 0.876 539 S HN 0.386 nan 8.310 nan 0.000 0.448 540 K N 0.889 121.294 120.400 0.009 0.000 2.026 540 K HA -0.071 4.787 4.320 0.897 0.000 0.208 540 K C 2.250 178.805 176.600 -0.075 0.000 1.048 540 K CA 1.106 57.374 56.287 -0.031 0.000 0.929 540 K CB -0.147 32.329 32.500 -0.040 0.000 0.713 540 K HN 0.245 nan 8.250 nan 0.000 0.439 541 E N 1.028 121.157 120.200 -0.117 0.000 2.077 541 E HA -0.153 4.735 4.350 0.897 0.000 0.193 541 E C 2.142 178.597 176.600 -0.243 0.000 0.989 541 E CA 1.027 57.332 56.400 -0.157 0.000 0.800 541 E CB -0.157 29.447 29.700 -0.161 0.000 0.746 541 E HN 0.302 nan 8.360 nan 0.000 0.452 542 L N 0.504 121.497 121.223 -0.383 0.000 2.141 542 L HA -0.105 4.773 4.340 0.897 0.000 0.209 542 L C 2.632 179.364 176.870 -0.229 0.000 1.094 542 L CA 0.741 55.245 54.840 -0.561 0.000 0.763 542 L CB -0.344 41.092 42.059 -1.039 0.000 0.908 542 L HN 0.057 nan 8.230 nan 0.000 0.437 543 S N 0.111 115.766 115.700 -0.074 0.000 2.419 543 S HA -0.108 4.900 4.470 0.897 0.000 0.233 543 S C 1.925 176.530 174.600 0.009 0.000 1.016 543 S CA 0.971 59.194 58.200 0.038 0.000 0.974 543 S CB -0.160 63.081 63.200 0.068 0.000 0.786 543 S HN 0.328 nan 8.310 nan 0.000 0.492 544 L N 0.910 122.111 121.223 -0.038 0.000 2.275 544 L HA -0.007 4.872 4.340 0.897 0.000 0.215 544 L C 2.049 178.906 176.870 -0.021 0.000 1.119 544 L CA 0.584 55.406 54.840 -0.031 0.000 0.790 544 L CB -0.447 41.582 42.059 -0.050 0.000 0.919 544 L HN 0.345 nan 8.230 nan 0.000 0.443 545 L N -0.347 120.857 121.223 -0.032 0.000 2.265 545 L HA -0.172 4.706 4.340 0.897 0.000 0.215 545 L C 2.745 179.644 176.870 0.047 0.000 1.117 545 L CA 1.265 56.105 54.840 -0.000 0.000 0.782 545 L CB -0.563 41.494 42.059 -0.003 0.000 0.914 545 L HN 0.403 nan 8.230 nan 0.000 0.441 546 S N -0.731 115.004 115.700 0.058 0.000 2.447 546 S HA -0.065 4.943 4.470 0.897 0.000 0.233 546 S C 1.730 176.354 174.600 0.041 0.000 1.006 546 S CA 0.861 59.098 58.200 0.062 0.000 0.957 546 S CB -0.305 62.935 63.200 0.067 0.000 0.773 546 S HN 0.431 nan 8.310 nan 0.000 0.507 547 G N 0.523 109.339 108.800 0.027 0.000 3.159 547 G HA2 0.258 4.756 3.960 0.897 0.000 0.232 547 G HA3 0.258 4.756 3.960 0.897 0.000 0.232 547 G C 0.391 175.298 174.900 0.011 0.000 1.116 547 G CA -0.391 44.718 45.100 0.016 0.000 0.767 547 G HN 0.315 nan 8.290 nan 0.000 0.547 548 E N -0.130 120.079 120.200 0.014 0.000 2.620 548 E HA 0.363 5.251 4.350 0.897 0.000 0.255 548 E C 0.840 177.450 176.600 0.017 0.000 1.346 548 E CA -0.356 56.050 56.400 0.011 0.000 1.013 548 E CB 1.475 31.179 29.700 0.008 0.000 1.131 548 E HN -0.042 nan 8.360 nan 0.000 0.608 549 V N -0.955 118.969 119.914 0.016 0.000 3.054 549 V HA -0.088 4.570 4.120 0.897 0.000 0.227 549 V C 2.007 178.116 176.094 0.024 0.000 1.252 549 V CA 0.328 62.637 62.300 0.015 0.000 1.279 549 V CB -0.122 31.706 31.823 0.007 0.000 1.118 549 V HN 0.685 nan 8.190 nan 0.000 0.504 550 C N 0.724 120.039 119.300 0.025 0.000 2.440 550 C HA 0.069 5.067 4.460 0.897 0.000 0.278 550 C C 1.075 176.097 174.990 0.053 0.000 1.295 550 C CA 0.557 59.595 59.018 0.033 0.000 1.738 550 C CB -0.857 26.900 27.740 0.027 0.000 1.987 550 C HN 0.542 nan 8.230 nan 0.000 0.492 551 N N 1.048 119.780 118.700 0.053 0.000 2.682 551 N HA 0.302 5.580 4.740 0.897 0.000 0.252 551 N C -0.786 174.768 175.510 0.074 0.000 1.081 551 N CA 0.054 53.148 53.050 0.075 0.000 0.844 551 N CB 0.827 39.349 38.487 0.059 0.000 1.167 551 N HN 0.511 nan 8.380 nan 0.000 0.523 552 R N 0.782 121.344 120.500 0.104 0.000 2.599 552 R HA 0.629 5.507 4.340 0.897 0.000 0.295 552 R C -1.168 175.223 176.300 0.152 0.000 0.963 552 R CA -0.330 55.831 56.100 0.102 0.000 0.883 552 R CB 1.682 32.030 30.300 0.079 0.000 1.171 552 R HN 0.321 nan 8.270 nan 0.000 0.450 553 T N 1.243 115.882 114.554 0.141 0.000 2.957 553 T HA 0.172 5.060 4.350 0.897 0.000 0.336 553 T C -0.550 174.225 174.700 0.124 0.000 1.462 553 T CA -0.584 61.604 62.100 0.148 0.000 1.073 553 T CB 1.696 70.647 68.868 0.138 0.000 1.319 553 T HN 0.748 nan 8.240 nan 0.000 0.485 554 E N 1.935 122.187 120.200 0.086 0.000 2.444 554 E HA 0.197 5.085 4.350 0.897 0.000 0.191 554 E C 1.621 178.231 176.600 0.017 0.000 1.041 554 E CA -0.036 56.403 56.400 0.066 0.000 0.883 554 E CB 0.160 29.892 29.700 0.054 0.000 1.024 554 E HN 0.760 nan 8.360 nan 0.000 0.470 555 G N 0.576 109.342 108.800 -0.057 0.000 2.848 555 G HA2 -0.032 4.466 3.960 0.897 0.000 0.208 555 G HA3 -0.032 4.466 3.960 0.897 0.000 0.208 555 G C 0.121 174.749 174.900 -0.453 0.000 1.152 555 G CA 0.018 44.961 45.100 -0.262 0.000 0.789 555 G HN 0.005 nan 8.290 nan 0.000 0.531 556 F N -0.696 119.257 119.950 0.005 0.000 2.480 556 F HA 0.507 5.569 4.527 0.891 0.000 0.329 556 F C 0.268 176.108 175.800 0.068 0.000 1.091 556 F CA -1.584 56.443 58.000 0.045 0.000 0.972 556 F CB 1.614 40.608 39.000 -0.009 0.000 1.150 556 F HN -0.215 nan 8.300 nan 0.000 0.467 557 I N 2.118 122.849 120.570 0.268 0.000 2.775 557 I HA 0.214 4.922 4.170 0.897 0.000 0.290 557 I C 0.758 177.046 176.117 0.284 0.000 1.203 557 I CA 0.407 61.818 61.300 0.185 0.000 1.433 557 I CB 0.120 38.137 38.000 0.027 0.000 1.354 557 I HN 0.622 nan 8.210 nan 0.000 0.579 558 G N 7.362 116.303 108.800 0.234 0.000 2.378 558 G HA2 0.394 4.892 3.960 0.897 0.000 0.255 558 G HA3 0.394 4.892 3.960 0.897 0.000 0.255 558 G C -0.949 174.131 174.900 0.300 0.000 1.270 558 G CA -0.536 44.696 45.100 0.220 0.000 0.876 558 G HN 0.627 nan 8.290 nan 0.000 0.521 559 L N 2.297 123.635 121.223 0.191 0.000 2.272 559 L HA 0.434 5.312 4.340 0.897 0.000 0.289 559 L C 0.685 177.523 176.870 -0.053 0.000 1.032 559 L CA -0.740 54.092 54.840 -0.013 0.000 0.810 559 L CB 1.238 43.241 42.059 -0.093 0.000 1.205 559 L HN 0.452 nan 8.230 nan 0.000 0.422 560 N N 1.676 120.326 118.700 -0.083 0.000 2.278 560 N HA 0.075 5.353 4.740 0.897 0.000 0.181 560 N C -0.147 175.314 175.510 -0.082 0.000 1.023 560 N CA 0.996 54.020 53.050 -0.044 0.000 0.862 560 N CB 0.137 38.624 38.487 0.000 0.000 1.003 560 N HN 0.746 nan 8.380 nan 0.000 0.431 561 S N -1.380 114.235 115.700 -0.142 0.000 2.587 561 S HA 0.622 5.630 4.470 0.897 0.000 0.269 561 S C -1.331 173.121 174.600 -0.246 0.000 1.154 561 S CA -0.918 57.171 58.200 -0.184 0.000 0.824 561 S CB 1.714 64.842 63.200 -0.120 0.000 1.118 561 S HN -0.186 nan 8.310 nan 0.000 0.462 562 V N 1.670 121.381 119.914 -0.337 0.000 2.709 562 V HA 0.674 5.333 4.120 0.897 0.000 0.308 562 V C -1.213 174.643 176.094 -0.398 0.000 1.062 562 V CA -0.470 61.675 62.300 -0.259 0.000 0.901 562 V CB 1.553 33.274 31.823 -0.170 0.000 1.003 562 V HN 1.068 nan 8.190 nan 0.000 0.425 563 H N 1.190 120.245 119.070 -0.025 0.000 2.895 563 H HA 0.602 5.697 4.556 0.897 0.000 0.373 563 H C -0.975 174.342 175.328 -0.018 0.000 1.174 563 H CA -0.433 55.603 56.048 -0.018 0.000 1.144 563 H CB 1.832 31.588 29.762 -0.010 0.000 1.793 563 H HN 0.822 nan 8.280 nan 0.000 0.551 564 C N 3.885 123.259 119.300 0.123 0.000 2.281 564 C HA 0.697 5.695 4.460 0.897 0.000 0.325 564 C C -0.348 174.641 174.990 -0.003 0.000 1.282 564 C CA -0.338 58.727 59.018 0.077 0.000 1.640 564 C CB -1.431 26.396 27.740 0.145 0.000 2.288 564 C HN 0.600 nan 8.230 nan 0.000 0.507 565 V N 4.806 124.665 119.914 -0.092 0.000 2.715 565 V HA 0.657 5.315 4.120 0.897 0.000 0.310 565 V C -0.823 175.176 176.094 -0.158 0.000 1.054 565 V CA -0.481 61.666 62.300 -0.255 0.000 0.928 565 V CB 1.638 33.068 31.823 -0.655 0.000 1.007 565 V HN 0.943 nan 8.190 nan 0.000 0.437 566 Q N 1.742 121.478 119.800 -0.107 0.000 2.340 566 Q HA 0.766 5.644 4.340 0.897 0.000 0.268 566 Q C -0.341 175.754 176.000 0.158 0.000 1.031 566 Q CA 0.150 55.979 55.803 0.043 0.000 0.804 566 Q CB 1.958 30.716 28.738 0.033 0.000 1.286 566 Q HN 1.609 nan 8.270 nan 0.000 0.448 567 G N 1.053 110.053 108.800 0.333 0.000 2.337 567 G HA2 0.161 4.659 3.960 0.897 0.000 0.298 567 G HA3 0.161 4.659 3.960 0.897 0.000 0.298 567 G C -1.211 173.962 174.900 0.455 0.000 1.335 567 G CA -0.326 45.000 45.100 0.377 0.000 0.875 567 G HN 0.714 nan 8.290 nan 0.000 0.579 568 S N -0.943 114.921 115.700 0.273 0.000 2.614 568 S HA 0.569 5.577 4.470 0.897 0.000 0.265 568 S C -0.101 174.534 174.600 0.058 0.000 1.303 568 S CA -0.481 57.865 58.200 0.243 0.000 1.000 568 S CB 1.175 64.458 63.200 0.139 0.000 0.935 568 S HN 0.754 nan 8.310 nan 0.000 0.551 569 Y N 2.190 122.428 120.300 -0.103 0.000 2.526 569 Y HA 0.260 5.348 4.550 0.896 0.000 0.330 569 Y C -2.137 173.478 175.900 -0.475 0.000 1.156 569 Y CA -1.318 56.523 58.100 -0.432 0.000 1.419 569 Y CB 0.053 38.383 38.460 -0.216 0.000 1.250 569 Y HN 0.494 nan 8.280 nan 0.000 0.540 570 P HA -0.001 nan 4.420 nan 0.000 0.264 570 P C -2.113 175.034 177.300 -0.256 0.000 1.193 570 P CA -0.780 62.005 63.100 -0.525 0.000 0.763 570 P CB 0.590 31.874 31.700 -0.694 0.000 0.810 571 P HA -0.159 nan 4.420 nan 0.000 0.217 571 P C 1.309 178.573 177.300 -0.060 0.000 1.148 571 P CA 1.343 64.401 63.100 -0.070 0.000 0.828 571 P CB -0.118 31.551 31.700 -0.052 0.000 0.783 572 L N -1.832 119.324 121.223 -0.113 0.000 2.141 572 L HA -0.122 4.756 4.340 0.897 0.000 0.209 572 L C 2.396 179.207 176.870 -0.098 0.000 1.094 572 L CA 1.019 55.802 54.840 -0.094 0.000 0.763 572 L CB -0.702 41.284 42.059 -0.121 0.000 0.908 572 L HN -0.022 nan 8.230 nan 0.000 0.437 573 L N -0.716 120.383 121.223 -0.206 0.000 2.093 573 L HA -0.206 4.672 4.340 0.897 0.000 0.208 573 L C 2.442 179.428 176.870 0.194 0.000 1.085 573 L CA 1.081 55.787 54.840 -0.223 0.000 0.755 573 L CB -0.369 41.345 42.059 -0.574 0.000 0.904 573 L HN 0.293 nan 8.230 nan 0.000 0.435 574 L N -0.092 121.239 121.223 0.180 0.000 2.083 574 L HA -0.237 4.641 4.340 0.897 0.000 0.209 574 L C 2.691 179.728 176.870 0.277 0.000 1.083 574 L CA 1.262 56.239 54.840 0.229 0.000 0.752 574 L CB -0.471 41.640 42.059 0.088 0.000 0.899 574 L HN 0.263 nan 8.230 nan 0.000 0.433 575 K N 0.491 121.001 120.400 0.182 0.000 2.026 575 K HA -0.198 4.661 4.320 0.897 0.000 0.208 575 K C 2.167 178.919 176.600 0.254 0.000 1.048 575 K CA 1.408 57.803 56.287 0.180 0.000 0.929 575 K CB -0.107 32.449 32.500 0.093 0.000 0.713 575 K HN 0.254 nan 8.250 nan 0.000 0.439 576 A N 0.418 123.400 122.820 0.270 0.000 1.902 576 A HA -0.201 4.657 4.320 0.897 0.000 0.217 576 A C 1.936 179.794 177.584 0.458 0.000 1.181 576 A CA 1.476 53.727 52.037 0.356 0.000 0.623 576 A CB -1.085 18.154 19.000 0.398 0.000 0.818 576 A HN 0.719 nan 8.150 nan 0.000 0.443 577 W N 1.127 122.628 121.300 0.334 0.000 2.355 577 W HA -0.185 5.012 4.660 0.895 0.000 0.309 577 W C 1.497 178.137 176.519 0.203 0.000 1.206 577 W CA 1.918 59.406 57.345 0.239 0.000 1.284 577 W CB 0.000 29.585 29.460 0.208 0.000 1.145 577 W HN 0.379 nan 8.180 nan 0.000 0.502 578 D N -1.594 119.126 120.400 0.533 0.000 2.117 578 D HA -0.253 4.925 4.640 0.897 0.000 0.197 578 D C 1.752 178.171 176.300 0.198 0.000 0.987 578 D CA 2.009 56.230 54.000 0.369 0.000 0.829 578 D CB -0.867 40.121 40.800 0.313 0.000 0.961 578 D HN 0.344 nan 8.370 nan 0.000 0.460 579 H N -0.771 118.383 119.070 0.139 0.000 2.353 579 H HA -0.162 4.932 4.556 0.897 0.000 0.300 579 H C 2.008 177.361 175.328 0.042 0.000 1.090 579 H CA 1.563 57.660 56.048 0.081 0.000 1.327 579 H CB -0.375 29.440 29.762 0.089 0.000 1.383 579 H HN 0.193 nan 8.280 nan 0.000 0.508 580 Y N 0.496 120.725 120.300 -0.119 0.000 2.181 580 Y HA -0.240 4.848 4.550 0.897 0.000 0.288 580 Y C 2.479 178.171 175.900 -0.347 0.000 1.146 580 Y CA 1.801 59.745 58.100 -0.260 0.000 1.164 580 Y CB -0.349 37.944 38.460 -0.278 0.000 0.982 580 Y HN 0.310 nan 8.280 nan 0.000 0.515 581 N N -0.483 118.113 118.700 -0.173 0.000 2.166 581 N HA -0.169 5.109 4.740 0.897 0.000 0.186 581 N C 1.745 177.143 175.510 -0.187 0.000 1.019 581 N CA 1.789 54.691 53.050 -0.246 0.000 0.856 581 N CB -0.333 37.971 38.487 -0.306 0.000 0.993 581 N HN 0.271 nan 8.380 nan 0.000 0.426 582 S N -1.529 114.073 115.700 -0.163 0.000 2.406 582 S HA -0.063 4.945 4.470 0.897 0.000 0.228 582 S C 1.789 176.257 174.600 -0.220 0.000 1.020 582 S CA 1.487 59.601 58.200 -0.144 0.000 0.965 582 S CB -0.298 62.846 63.200 -0.093 0.000 0.798 582 S HN 0.752 nan 8.310 nan 0.000 0.488 583 T N -0.260 114.083 114.554 -0.351 0.000 3.004 583 T HA 0.247 5.135 4.350 0.897 0.000 0.243 583 T C 1.531 176.016 174.700 -0.357 0.000 1.020 583 T CA 0.279 62.161 62.100 -0.363 0.000 1.145 583 T CB -0.103 68.480 68.868 -0.476 0.000 0.876 583 T HN 0.164 nan 8.240 nan 0.000 0.449 584 K N 0.650 120.743 120.400 -0.510 0.000 2.367 584 K HA 0.478 5.336 4.320 0.897 0.000 0.195 584 K C 0.732 177.115 176.600 -0.363 0.000 1.060 584 K CA 0.281 56.263 56.287 -0.510 0.000 1.022 584 K CB 0.755 32.738 32.500 -0.862 0.000 0.894 584 K HN 0.587 nan 8.250 nan 0.000 0.540 585 G N 1.336 109.948 108.800 -0.313 0.000 2.764 585 G HA2 -0.194 4.304 3.960 0.897 0.000 0.686 585 G HA3 -0.194 4.304 3.960 0.897 0.000 0.686 585 G C -0.709 174.124 174.900 -0.111 0.000 1.258 585 G CA -0.243 44.753 45.100 -0.173 0.000 0.846 585 G HN 0.097 nan 8.290 nan 0.000 0.596 586 S N 0.292 115.940 115.700 -0.087 0.000 2.536 586 S HA 0.819 5.827 4.470 0.897 0.000 0.298 586 S C 0.956 175.560 174.600 0.007 0.000 1.083 586 S CA 0.500 58.663 58.200 -0.060 0.000 0.995 586 S CB 1.741 64.745 63.200 -0.327 0.000 1.058 586 S HN 2.220 nan 8.310 nan 0.000 0.488 587 A N 3.571 126.407 122.820 0.027 0.000 2.275 587 A HA 0.359 5.218 4.320 0.897 0.000 0.212 587 A C 0.418 178.049 177.584 0.078 0.000 1.201 587 A CA -0.044 52.019 52.037 0.043 0.000 0.843 587 A CB -0.394 18.620 19.000 0.023 0.000 0.873 587 A HN 0.674 nan 8.150 nan 0.000 0.492 588 N N 0.940 119.734 118.700 0.156 0.000 2.472 588 N HA 0.272 5.550 4.740 0.897 0.000 0.289 588 N C -1.091 174.617 175.510 0.330 0.000 1.156 588 N CA -0.639 52.550 53.050 0.232 0.000 0.940 588 N CB 0.628 39.293 38.487 0.298 0.000 1.200 588 N HN 0.131 nan 8.380 nan 0.000 0.511 589 D N 0.700 121.208 120.400 0.180 0.000 2.425 589 D HA -0.021 5.157 4.640 0.897 0.000 0.247 589 D C 0.554 176.783 176.300 -0.119 0.000 1.147 589 D CA 0.174 54.223 54.000 0.082 0.000 0.879 589 D CB 0.860 41.683 40.800 0.037 0.000 1.179 589 D HN 0.238 nan 8.370 nan 0.000 0.456 590 R N 3.343 123.582 120.500 -0.434 0.000 2.486 590 R HA -0.006 4.872 4.340 0.897 0.000 0.303 590 R C -1.904 173.951 176.300 -0.743 0.000 0.958 590 R CA -0.709 54.655 56.100 -1.226 0.000 1.077 590 R CB 0.431 30.275 30.300 -0.759 0.000 0.921 590 R HN 0.181 nan 8.270 nan 0.000 0.406 591 P HA 0.101 nan 4.420 nan 0.000 0.212 591 P C -1.126 175.681 177.300 -0.822 0.000 1.816 591 P CA -0.078 62.458 63.100 -0.941 0.000 0.944 591 P CB 0.201 31.237 31.700 -1.108 0.000 1.896 592 D N -1.118 118.911 120.400 -0.619 0.000 2.433 592 D HA -0.025 5.153 4.640 0.897 0.000 0.211 592 D C 0.763 176.914 176.300 -0.248 0.000 1.114 592 D CA -0.271 53.537 54.000 -0.320 0.000 0.837 592 D CB -0.864 39.829 40.800 -0.179 0.000 0.984 592 D HN 0.237 nan 8.370 nan 0.000 0.505 593 F N -1.288 118.464 119.950 -0.331 0.000 2.695 593 F HA 0.458 5.522 4.527 0.895 0.000 0.303 593 F C -0.177 175.494 175.800 -0.215 0.000 1.091 593 F CA -1.372 56.460 58.000 -0.280 0.000 1.300 593 F CB -0.596 38.194 39.000 -0.350 0.000 1.071 593 F HN -0.349 nan 8.300 nan 0.000 0.578 594 F N 2.581 122.345 119.950 -0.309 0.000 2.399 594 F HA 0.390 5.454 4.527 0.896 0.000 0.342 594 F C 0.849 176.674 175.800 0.040 0.000 1.106 594 F CA -0.841 57.107 58.000 -0.086 0.000 1.196 594 F CB 0.534 39.547 39.000 0.022 0.000 1.163 594 F HN -0.213 nan 8.300 nan 0.000 0.547 595 K N 1.611 122.167 120.400 0.261 0.000 2.098 595 K HA 0.120 4.978 4.320 0.897 0.000 0.244 595 K C 0.768 177.477 176.600 0.180 0.000 1.014 595 K CA -0.377 56.014 56.287 0.173 0.000 0.917 595 K CB 0.537 33.113 32.500 0.127 0.000 1.072 595 K HN 0.594 nan 8.250 nan 0.000 0.477 596 D N 0.025 120.505 120.400 0.133 0.000 2.378 596 D HA -0.167 5.011 4.640 0.897 0.000 0.222 596 D C 0.550 176.922 176.300 0.120 0.000 0.980 596 D CA 0.800 54.879 54.000 0.130 0.000 0.907 596 D CB -0.074 40.782 40.800 0.092 0.000 0.899 596 D HN 0.556 nan 8.370 nan 0.000 0.527 597 D N -0.676 119.784 120.400 0.101 0.000 2.349 597 D HA -0.042 5.136 4.640 0.897 0.000 0.214 597 D C 0.552 176.882 176.300 0.049 0.000 1.063 597 D CA -0.342 53.701 54.000 0.072 0.000 0.847 597 D CB -0.448 40.384 40.800 0.052 0.000 0.933 597 D HN 0.086 nan 8.370 nan 0.000 0.513 598 Q N 0.987 120.828 119.800 0.068 0.000 2.330 598 Q HA 0.198 5.077 4.340 0.897 0.000 0.279 598 Q C -0.577 175.329 176.000 -0.157 0.000 1.024 598 Q CA 0.152 55.910 55.803 -0.075 0.000 0.900 598 Q CB 0.608 29.293 28.738 -0.088 0.000 1.221 598 Q HN 0.258 nan 8.270 nan 0.000 0.396 599 L N 4.872 125.902 121.223 -0.323 0.000 2.325 599 L HA 0.522 5.400 4.340 0.897 0.000 0.279 599 L C -0.558 175.954 176.870 -0.596 0.000 1.054 599 L CA -0.544 54.120 54.840 -0.294 0.000 0.804 599 L CB 0.622 42.526 42.059 -0.258 0.000 1.200 599 L HN 0.640 nan 8.230 nan 0.000 0.436 600 F N 2.138 121.966 119.950 -0.204 0.000 2.577 600 F HA 0.503 5.567 4.527 0.896 0.000 0.318 600 F C -0.042 175.678 175.800 -0.135 0.000 1.065 600 F CA -0.990 56.907 58.000 -0.172 0.000 0.929 600 F CB 1.847 40.743 39.000 -0.173 0.000 1.237 600 F HN 0.100 nan 8.300 nan 0.000 0.468 601 I N 3.008 123.652 120.570 0.123 0.000 2.365 601 I HA 0.321 5.029 4.170 0.897 0.000 0.291 601 I C -0.382 175.807 176.117 0.120 0.000 1.004 601 I CA -0.670 60.687 61.300 0.095 0.000 1.311 601 I CB 1.238 39.284 38.000 0.076 0.000 1.401 601 I HN 0.203 nan 8.210 nan 0.000 0.491 602 V N 7.762 127.724 119.914 0.080 0.000 2.350 602 V HA 0.349 5.007 4.120 0.897 0.000 0.285 602 V C -0.214 175.915 176.094 0.058 0.000 1.014 602 V CA -0.619 61.730 62.300 0.083 0.000 0.831 602 V CB 1.644 33.487 31.823 0.034 0.000 1.000 602 V HN 0.368 nan 8.190 nan 0.000 0.433 603 L N 4.517 125.763 121.223 0.038 0.000 2.272 603 L HA 0.520 5.398 4.340 0.897 0.000 0.289 603 L C 0.255 177.028 176.870 -0.162 0.000 1.032 603 L CA 0.145 54.897 54.840 -0.148 0.000 0.810 603 L CB 1.335 43.270 42.059 -0.206 0.000 1.205 603 L HN 0.645 nan 8.230 nan 0.000 0.422 604 E N 3.620 123.686 120.200 -0.224 0.000 2.092 604 E HA 0.414 5.302 4.350 0.897 0.000 0.271 604 E C -1.330 175.169 176.600 -0.168 0.000 0.919 604 E CA -0.453 55.905 56.400 -0.069 0.000 0.760 604 E CB 0.650 30.362 29.700 0.021 0.000 1.106 604 E HN 0.342 nan 8.360 nan 0.000 0.408 605 F N 1.801 121.804 119.950 0.089 0.000 2.497 605 F HA 0.288 5.353 4.527 0.896 0.000 0.331 605 F C 0.870 176.732 175.800 0.102 0.000 1.060 605 F CA -0.881 57.168 58.000 0.081 0.000 0.989 605 F CB 1.095 40.133 39.000 0.062 0.000 1.245 605 F HN 0.382 nan 8.300 nan 0.000 0.486 606 E N 0.996 121.382 120.200 0.310 0.000 2.442 606 E HA -0.051 4.837 4.350 0.897 0.000 0.262 606 E C -0.910 175.833 176.600 0.238 0.000 1.004 606 E CA -0.053 56.486 56.400 0.231 0.000 0.928 606 E CB 0.461 30.263 29.700 0.170 0.000 0.937 606 E HN 0.351 nan 8.360 nan 0.000 0.446 607 F N 2.292 122.304 119.950 0.104 0.000 2.502 607 F HA 0.250 5.316 4.527 0.899 0.000 0.371 607 F C 1.067 176.897 175.800 0.050 0.000 1.083 607 F CA -0.196 57.849 58.000 0.076 0.000 1.174 607 F CB 0.698 39.737 39.000 0.066 0.000 1.096 607 F HN 0.435 nan 8.300 nan 0.000 0.545 608 G N 3.289 111.713 108.800 -0.626 0.000 3.088 608 G HA2 0.441 4.939 3.960 0.897 0.000 0.217 608 G HA3 0.441 4.939 3.960 0.897 0.000 0.217 608 G C 0.650 175.201 174.900 -0.582 0.000 1.159 608 G CA 0.317 45.149 45.100 -0.446 0.000 0.760 608 G HN 1.384 nan 8.290 nan 0.000 0.550 609 G N 0.073 108.167 108.800 -1.177 0.000 2.443 609 G HA2 -0.119 4.379 3.960 0.897 0.000 0.209 609 G HA3 -0.119 4.379 3.960 0.897 0.000 0.209 609 G C -0.805 173.850 174.900 -0.408 0.000 1.176 609 G CA -0.362 44.352 45.100 -0.644 0.000 1.074 609 G HN 0.373 nan 8.290 nan 0.000 0.577 610 I N 2.448 122.921 120.570 -0.162 0.000 2.433 610 I HA 0.359 5.067 4.170 0.897 0.000 0.292 610 I C 0.185 176.240 176.117 -0.103 0.000 1.001 610 I CA -0.425 60.827 61.300 -0.080 0.000 1.119 610 I CB 1.052 39.038 38.000 -0.024 0.000 1.289 610 I HN 0.855 nan 8.210 nan 0.000 0.438 611 D N 4.023 124.362 120.400 -0.101 0.000 2.400 611 D HA 0.015 5.194 4.640 0.897 0.000 0.238 611 D C 1.154 177.373 176.300 -0.134 0.000 1.157 611 D CA -0.479 53.456 54.000 -0.108 0.000 0.889 611 D CB 1.282 42.026 40.800 -0.094 0.000 1.199 611 D HN 0.377 nan 8.370 nan 0.000 0.436 612 L N 0.893 122.057 121.223 -0.099 0.000 2.042 612 L HA -0.183 4.696 4.340 0.897 0.000 0.210 612 L C 2.085 178.785 176.870 -0.283 0.000 1.076 612 L CA 2.056 56.849 54.840 -0.078 0.000 0.749 612 L CB -1.021 41.087 42.059 0.082 0.000 0.893 612 L HN 0.801 nan 8.230 nan 0.000 0.432 613 E N -0.908 118.919 120.200 -0.622 0.000 2.070 613 E HA -0.307 4.581 4.350 0.897 0.000 0.197 613 E C 2.086 178.266 176.600 -0.701 0.000 1.004 613 E CA 1.874 57.469 56.400 -1.341 0.000 0.805 613 E CB -0.205 28.551 29.700 -1.572 0.000 0.744 613 E HN 0.701 nan 8.360 nan 0.000 0.451 614 Q N -1.067 118.489 119.800 -0.406 0.000 2.369 614 Q HA -0.044 4.834 4.340 0.897 0.000 0.206 614 Q C 1.471 177.357 176.000 -0.191 0.000 0.963 614 Q CA 0.601 56.255 55.803 -0.248 0.000 0.894 614 Q CB 0.183 28.826 28.738 -0.157 0.000 0.965 614 Q HN 0.391 nan 8.270 nan 0.000 0.475 615 M N 0.301 119.787 119.600 -0.189 0.000 2.494 615 M HA 0.054 5.073 4.480 0.897 0.000 0.232 615 M C 1.535 177.750 176.300 -0.141 0.000 1.137 615 M CA 0.503 55.725 55.300 -0.129 0.000 1.012 615 M CB -0.164 32.383 32.600 -0.088 0.000 1.567 615 M HN 0.214 nan 8.290 nan 0.000 0.486 616 R N 0.479 120.865 120.500 -0.190 0.000 2.193 616 R HA -0.078 4.800 4.340 0.897 0.000 0.229 616 R C 1.353 177.542 176.300 -0.185 0.000 1.110 616 R CA 1.937 57.946 56.100 -0.153 0.000 0.988 616 R CB -0.993 29.234 30.300 -0.122 0.000 0.871 616 R HN 0.329 nan 8.270 nan 0.000 0.458 617 T N -2.760 111.700 114.554 -0.156 0.000 3.105 617 T HA 0.304 5.192 4.350 0.897 0.000 0.253 617 T C 0.984 175.614 174.700 -0.116 0.000 1.047 617 T CA -0.531 61.482 62.100 -0.145 0.000 0.944 617 T CB 0.482 69.292 68.868 -0.097 0.000 1.016 617 T HN 0.058 nan 8.240 nan 0.000 0.544 618 K N 0.785 121.121 120.400 -0.107 0.000 2.402 618 K HA 0.411 5.269 4.320 0.897 0.000 0.204 618 K C 0.426 177.014 176.600 -0.020 0.000 1.056 618 K CA -0.116 56.139 56.287 -0.054 0.000 1.069 618 K CB 0.640 33.113 32.500 -0.045 0.000 0.888 618 K HN 0.420 nan 8.250 nan 0.000 0.546 619 L N 0.885 122.092 121.223 -0.027 0.000 2.436 619 L HA 0.146 5.024 4.340 0.897 0.000 0.265 619 L C 1.963 178.945 176.870 0.185 0.000 1.168 619 L CA -0.141 54.751 54.840 0.087 0.000 0.815 619 L CB 1.030 43.184 42.059 0.159 0.000 1.109 619 L HN 0.022 nan 8.230 nan 0.000 0.462 620 S N 0.840 116.640 115.700 0.166 0.000 2.355 620 S HA -0.069 4.940 4.470 0.897 0.000 0.222 620 S C 0.731 175.442 174.600 0.185 0.000 1.031 620 S CA 1.116 59.398 58.200 0.137 0.000 0.993 620 S CB 0.135 63.379 63.200 0.075 0.000 0.859 620 S HN 0.897 nan 8.310 nan 0.000 0.453 621 S N -1.138 114.668 115.700 0.175 0.000 2.694 621 S HA 0.418 5.426 4.470 0.897 0.000 0.273 621 S C 0.169 174.522 174.600 -0.412 0.000 1.180 621 S CA -0.676 57.461 58.200 -0.105 0.000 0.864 621 S CB 0.058 63.187 63.200 -0.118 0.000 1.198 621 S HN 0.085 nan 8.310 nan 0.000 0.499 622 L N 0.927 121.711 121.223 -0.731 0.000 2.275 622 L HA 0.131 5.009 4.340 0.897 0.000 0.215 622 L C 2.851 179.588 176.870 -0.222 0.000 1.119 622 L CA 2.088 56.584 54.840 -0.573 0.000 0.790 622 L CB -2.036 39.721 42.059 -0.504 0.000 0.919 622 L HN 0.947 nan 8.230 nan 0.000 0.443 623 A N -0.448 122.278 122.820 -0.156 0.000 1.933 623 A HA -0.185 4.674 4.320 0.897 0.000 0.218 623 A C 2.317 179.886 177.584 -0.025 0.000 1.175 623 A CA 2.134 54.127 52.037 -0.073 0.000 0.628 623 A CB -0.655 18.313 19.000 -0.052 0.000 0.814 623 A HN 0.416 nan 8.150 nan 0.000 0.444 624 T N 0.442 114.995 114.554 -0.002 0.000 2.788 624 T HA -0.021 4.867 4.350 0.897 0.000 0.268 624 T C 2.174 176.912 174.700 0.063 0.000 1.044 624 T CA 1.492 63.620 62.100 0.046 0.000 1.139 624 T CB -0.436 68.488 68.868 0.092 0.000 0.867 624 T HN 0.593 nan 8.240 nan 0.000 0.454 625 A N 1.705 124.570 122.820 0.075 0.000 1.902 625 A HA -0.091 4.767 4.320 0.897 0.000 0.217 625 A C 2.259 179.867 177.584 0.040 0.000 1.181 625 A CA 1.767 53.861 52.037 0.095 0.000 0.623 625 A CB -0.537 18.536 19.000 0.120 0.000 0.818 625 A HN 0.467 nan 8.150 nan 0.000 0.443 626 K N -0.215 120.183 120.400 -0.003 0.000 2.026 626 K HA -0.161 4.697 4.320 0.897 0.000 0.208 626 K C 2.368 179.006 176.600 0.062 0.000 1.048 626 K CA 1.703 57.980 56.287 -0.017 0.000 0.929 626 K CB -0.282 32.192 32.500 -0.044 0.000 0.713 626 K HN 0.427 nan 8.250 nan 0.000 0.439 627 S N 0.700 116.437 115.700 0.061 0.000 2.370 627 S HA -0.144 4.864 4.470 0.897 0.000 0.226 627 S C 1.988 176.621 174.600 0.055 0.000 1.033 627 S CA 1.387 59.628 58.200 0.069 0.000 1.011 627 S CB -0.306 62.912 63.200 0.029 0.000 0.852 627 S HN 0.371 nan 8.310 nan 0.000 0.457 628 I N 1.070 121.668 120.570 0.046 0.000 2.226 628 I HA -0.180 4.529 4.170 0.897 0.000 0.245 628 I C 2.256 178.401 176.117 0.047 0.000 1.100 628 I CA 1.154 62.475 61.300 0.035 0.000 1.374 628 I CB -0.339 37.691 38.000 0.049 0.000 1.057 628 I HN 0.317 nan 8.210 nan 0.000 0.413 629 L N -0.498 120.771 121.223 0.076 0.000 2.093 629 L HA -0.251 4.627 4.340 0.897 0.000 0.208 629 L C 2.623 179.560 176.870 0.112 0.000 1.085 629 L CA 1.503 56.410 54.840 0.111 0.000 0.755 629 L CB -0.819 41.292 42.059 0.088 0.000 0.904 629 L HN 0.337 nan 8.230 nan 0.000 0.435 630 H N -0.363 118.692 119.070 -0.024 0.000 2.357 630 H HA -0.169 4.924 4.556 0.896 0.000 0.301 630 H C 2.407 177.538 175.328 -0.328 0.000 1.082 630 H CA 1.391 57.257 56.048 -0.304 0.000 1.342 630 H CB 0.324 29.997 29.762 -0.148 0.000 1.389 630 H HN 0.355 nan 8.280 nan 0.000 0.511 631 Q N 0.190 119.950 119.800 -0.067 0.000 2.050 631 Q HA -0.153 4.725 4.340 0.897 0.000 0.202 631 Q C 2.554 178.448 176.000 -0.177 0.000 0.980 631 Q CA 1.465 57.169 55.803 -0.164 0.000 0.840 631 Q CB 0.074 28.741 28.738 -0.117 0.000 0.898 631 Q HN 0.509 nan 8.270 nan 0.000 0.424 632 L N -0.098 121.062 121.223 -0.106 0.000 2.046 632 L HA -0.182 4.696 4.340 0.897 0.000 0.208 632 L C 2.461 179.288 176.870 -0.072 0.000 1.077 632 L CA 1.267 56.051 54.840 -0.093 0.000 0.747 632 L CB -0.627 41.425 42.059 -0.012 0.000 0.896 632 L HN 0.243 nan 8.230 nan 0.000 0.432 633 T N -0.125 114.391 114.554 -0.063 0.000 2.746 633 T HA -0.177 4.711 4.350 0.897 0.000 0.267 633 T C 2.023 176.629 174.700 -0.157 0.000 1.039 633 T CA 1.324 63.387 62.100 -0.061 0.000 1.142 633 T CB -0.282 68.521 68.868 -0.109 0.000 0.866 633 T HN 0.442 nan 8.240 nan 0.000 0.444 634 A N 1.436 124.062 122.820 -0.322 0.000 1.877 634 A HA -0.103 4.755 4.320 0.897 0.000 0.216 634 A C 2.630 180.002 177.584 -0.353 0.000 1.186 634 A CA 2.004 53.709 52.037 -0.553 0.000 0.620 634 A CB -0.928 17.420 19.000 -1.086 0.000 0.822 634 A HN 0.440 nan 8.150 nan 0.000 0.443 635 S N -0.089 115.456 115.700 -0.257 0.000 2.356 635 S HA -0.106 4.902 4.470 0.897 0.000 0.223 635 S C 1.829 176.502 174.600 0.121 0.000 1.032 635 S CA 1.533 59.636 58.200 -0.163 0.000 1.005 635 S CB -0.487 62.426 63.200 -0.480 0.000 0.867 635 S HN 0.493 nan 8.310 nan 0.000 0.449 636 L N 1.085 122.389 121.223 0.135 0.000 2.083 636 L HA -0.124 4.754 4.340 0.897 0.000 0.209 636 L C 2.739 179.780 176.870 0.284 0.000 1.083 636 L CA 1.101 56.149 54.840 0.347 0.000 0.752 636 L CB -0.649 41.587 42.059 0.295 0.000 0.899 636 L HN 0.318 nan 8.230 nan 0.000 0.433 637 A N -0.304 122.605 122.820 0.147 0.000 1.877 637 A HA -0.144 4.715 4.320 0.897 0.000 0.216 637 A C 2.331 180.002 177.584 0.146 0.000 1.186 637 A CA 1.745 53.863 52.037 0.135 0.000 0.620 637 A CB -0.823 18.211 19.000 0.057 0.000 0.822 637 A HN 0.176 nan 8.150 nan 0.000 0.443 638 V N -0.126 119.859 119.914 0.117 0.000 2.343 638 V HA -0.252 4.406 4.120 0.897 0.000 0.247 638 V C 3.007 179.175 176.094 0.124 0.000 1.051 638 V CA 1.989 64.368 62.300 0.132 0.000 1.036 638 V CB -1.188 30.717 31.823 0.138 0.000 0.654 638 V HN 0.614 nan 8.190 nan 0.000 0.451 639 A N -0.576 122.341 122.820 0.162 0.000 1.968 639 A HA -0.183 4.675 4.320 0.897 0.000 0.217 639 A C 2.157 179.843 177.584 0.169 0.000 1.169 639 A CA 1.520 53.585 52.037 0.045 0.000 0.638 639 A CB -0.378 18.520 19.000 -0.170 0.000 0.812 639 A HN 0.615 nan 8.150 nan 0.000 0.446 640 E N -0.031 120.330 120.200 0.270 0.000 2.051 640 E HA -0.145 4.743 4.350 0.897 0.000 0.192 640 E C 2.355 179.055 176.600 0.166 0.000 0.991 640 E CA 1.088 57.657 56.400 0.281 0.000 0.799 640 E CB -0.307 29.594 29.700 0.336 0.000 0.748 640 E HN 0.608 nan 8.360 nan 0.000 0.449 641 A N 1.285 124.190 122.820 0.142 0.000 1.877 641 A HA -0.217 4.641 4.320 0.897 0.000 0.216 641 A C 2.351 179.965 177.584 0.050 0.000 1.186 641 A CA 2.197 54.295 52.037 0.101 0.000 0.620 641 A CB -0.603 18.461 19.000 0.107 0.000 0.822 641 A HN 0.337 nan 8.150 nan 0.000 0.443 642 S N -1.140 114.580 115.700 0.034 0.000 2.414 642 S HA 0.169 5.177 4.470 0.897 0.000 0.227 642 S C 1.236 175.815 174.600 -0.036 0.000 1.022 642 S CA 1.272 59.469 58.200 -0.005 0.000 0.958 642 S CB -0.172 63.014 63.200 -0.023 0.000 0.797 642 S HN 0.378 nan 8.310 nan 0.000 0.493 643 L N -0.559 120.639 121.223 -0.041 0.000 3.360 643 L HA 0.441 5.319 4.340 0.897 0.000 0.303 643 L C -0.026 176.784 176.870 -0.100 0.000 1.218 643 L CA -0.555 54.247 54.840 -0.064 0.000 1.059 643 L CB 0.233 42.247 42.059 -0.076 0.000 1.468 643 L HN 0.012 nan 8.230 nan 0.000 0.614 644 R N 0.589 120.989 120.500 -0.166 0.000 3.251 644 R HA -0.228 4.650 4.340 0.897 0.000 0.249 644 R C -0.290 175.873 176.300 -0.227 0.000 0.949 644 R CA 0.315 56.070 56.100 -0.574 0.000 0.645 644 R CB -1.848 27.816 30.300 -1.059 0.000 1.065 644 R HN 0.188 nan 8.270 nan 0.000 0.452 645 F N 1.326 121.254 119.950 -0.038 0.000 2.427 645 F HA 0.233 5.342 4.527 0.969 0.000 0.352 645 F C 0.511 176.462 175.800 0.252 0.000 1.100 645 F CA -0.368 57.668 58.000 0.061 0.000 1.191 645 F CB 0.747 39.738 39.000 -0.015 0.000 1.128 645 F HN 0.042 nan 8.300 nan 0.000 0.533 646 E N 4.769 124.653 120.200 -0.527 0.000 2.210 646 E HA 0.102 4.991 4.350 0.897 0.000 0.266 646 E C 0.277 176.265 176.600 -1.019 0.000 0.883 646 E CA -0.645 55.467 56.400 -0.479 0.000 0.761 646 E CB 1.355 31.051 29.700 -0.006 0.000 1.156 646 E HN 0.702 nan 8.360 nan 0.000 0.412 647 H N 4.307 122.936 119.070 -0.735 0.000 2.299 647 H HA -0.012 5.079 4.556 0.892 0.000 0.302 647 H C 0.469 175.716 175.328 -0.136 0.000 1.078 647 H CA 2.150 57.997 56.048 -0.335 0.000 1.323 647 H CB 0.383 30.155 29.762 0.017 0.000 1.381 647 H HN 0.635 nan 8.280 nan 0.000 0.498 648 R N -0.445 120.134 120.500 0.131 0.000 3.977 648 R HA -0.200 4.678 4.340 0.897 0.000 0.428 648 R C -0.474 175.945 176.300 0.197 0.000 1.079 648 R CA 1.176 57.475 56.100 0.332 0.000 1.269 648 R CB -1.684 28.831 30.300 0.358 0.000 1.856 648 R HN 0.388 nan 8.270 nan 0.000 0.551 649 D N -0.214 120.033 120.400 -0.255 0.000 3.279 649 D HA 0.108 5.287 4.640 0.897 0.000 0.336 649 D C -0.941 174.729 176.300 -1.050 0.000 1.512 649 D CA -0.354 53.334 54.000 -0.519 0.000 0.754 649 D CB 0.367 41.161 40.800 -0.011 0.000 1.278 649 D HN 0.053 nan 8.370 nan 0.000 0.553 650 L N 2.765 122.786 121.223 -2.003 0.000 2.796 650 L HA 0.306 5.184 4.340 0.897 0.000 0.235 650 L C -0.109 176.339 176.870 -0.704 0.000 1.344 650 L CA -0.346 53.714 54.840 -1.300 0.000 1.245 650 L CB -1.187 40.271 42.059 -1.001 0.000 1.556 650 L HN 0.216 nan 8.230 nan 0.000 0.423 651 H N -1.737 116.996 119.070 -0.562 0.000 2.671 651 H HA 0.108 5.201 4.556 0.895 0.000 0.372 651 H C 0.761 176.274 175.328 0.310 0.000 1.227 651 H CA -0.252 55.781 56.048 -0.025 0.000 1.426 651 H CB 0.014 29.771 29.762 -0.009 0.000 1.480 651 H HN 0.423 nan 8.280 nan 0.000 0.611 652 W N 1.228 122.821 121.300 0.488 0.000 2.611 652 W HA 0.164 5.361 4.660 0.895 0.000 0.251 652 W C 1.276 177.912 176.519 0.195 0.000 1.265 652 W CA 0.175 57.675 57.345 0.257 0.000 1.295 652 W CB -1.517 28.052 29.460 0.182 0.000 1.129 652 W HN 0.694 nan 8.180 nan 0.000 0.630 653 G N 1.397 110.525 108.800 0.547 0.000 2.534 653 G HA2 -0.257 4.241 3.960 0.897 0.000 0.217 653 G HA3 -0.257 4.241 3.960 0.897 0.000 0.217 653 G C 1.204 176.161 174.900 0.095 0.000 1.128 653 G CA 0.527 45.779 45.100 0.254 0.000 0.784 653 G HN 0.199 nan 8.290 nan 0.000 0.542 654 N N -0.074 118.600 118.700 -0.042 0.000 2.235 654 N HA 0.145 5.423 4.740 0.897 0.000 0.209 654 N C -0.536 174.873 175.510 -0.168 0.000 1.122 654 N CA 0.061 52.982 53.050 -0.215 0.000 0.845 654 N CB 1.389 39.601 38.487 -0.458 0.000 1.004 654 N HN 0.037 nan 8.380 nan 0.000 0.499 655 V N 2.203 122.069 119.914 -0.079 0.000 2.350 655 V HA 0.406 5.064 4.120 0.897 0.000 0.285 655 V C -0.081 175.968 176.094 -0.076 0.000 1.014 655 V CA -0.680 61.579 62.300 -0.068 0.000 0.831 655 V CB 1.767 33.592 31.823 0.003 0.000 1.000 655 V HN -0.007 nan 8.190 nan 0.000 0.433 656 L N 5.955 127.110 121.223 -0.112 0.000 2.325 656 L HA 0.674 5.552 4.340 0.897 0.000 0.278 656 L C -0.672 176.128 176.870 -0.116 0.000 1.023 656 L CA -0.619 54.141 54.840 -0.134 0.000 0.811 656 L CB 1.722 43.665 42.059 -0.193 0.000 1.249 656 L HN 0.392 nan 8.230 nan 0.000 0.431 657 L N 3.065 124.224 121.223 -0.107 0.000 2.362 657 L HA 0.616 5.495 4.340 0.897 0.000 0.275 657 L C -0.489 176.331 176.870 -0.083 0.000 0.998 657 L CA -0.581 54.212 54.840 -0.078 0.000 0.820 657 L CB 2.060 44.091 42.059 -0.047 0.000 1.270 657 L HN 0.556 nan 8.230 nan 0.000 0.415 658 K N 2.604 122.967 120.400 -0.063 0.000 2.464 658 K HA 0.432 5.290 4.320 0.897 0.000 0.253 658 K C -0.971 175.625 176.600 -0.007 0.000 0.933 658 K CA -0.859 55.407 56.287 -0.036 0.000 0.801 658 K CB 2.213 34.681 32.500 -0.054 0.000 1.271 658 K HN 0.456 nan 8.250 nan 0.000 0.430 659 K N 1.390 121.799 120.400 0.015 0.000 2.436 659 K HA 0.051 4.909 4.320 0.897 0.000 0.275 659 K C -0.196 176.416 176.600 0.020 0.000 0.999 659 K CA 0.472 56.770 56.287 0.019 0.000 0.980 659 K CB 1.092 33.609 32.500 0.028 0.000 0.919 659 K HN 0.521 nan 8.250 nan 0.000 0.484 660 T N -0.384 114.180 114.554 0.016 0.000 2.916 660 T HA 0.156 5.045 4.350 0.897 0.000 0.305 660 T C 0.774 175.485 174.700 0.018 0.000 1.119 660 T CA -0.694 61.417 62.100 0.019 0.000 1.008 660 T CB 1.308 70.185 68.868 0.014 0.000 1.129 660 T HN 0.557 nan 8.240 nan 0.000 0.480 661 S N 3.347 119.059 115.700 0.021 0.000 2.501 661 S HA 0.251 5.260 4.470 0.897 0.000 0.220 661 S C 0.848 175.460 174.600 0.020 0.000 0.997 661 S CA -0.205 58.007 58.200 0.019 0.000 0.919 661 S CB -0.583 62.629 63.200 0.021 0.000 0.778 661 S HN 0.656 nan 8.310 nan 0.000 0.523 662 L N 2.289 123.526 121.223 0.023 0.000 2.559 662 L HA 0.142 5.020 4.340 0.897 0.000 0.274 662 L C 1.463 178.340 176.870 0.013 0.000 1.205 662 L CA -0.106 54.750 54.840 0.027 0.000 0.907 662 L CB 0.389 42.471 42.059 0.039 0.000 1.153 662 L HN 0.197 nan 8.230 nan 0.000 0.490 663 K N 2.408 122.814 120.400 0.010 0.000 2.167 663 K HA 0.054 4.912 4.320 0.897 0.000 0.203 663 K C 0.116 176.699 176.600 -0.028 0.000 1.052 663 K CA 0.980 57.264 56.287 -0.004 0.000 0.956 663 K CB 0.179 32.678 32.500 -0.001 0.000 0.735 663 K HN 0.480 nan 8.250 nan 0.000 0.451 664 K N 1.078 121.453 120.400 -0.042 0.000 2.427 664 K HA 0.389 5.247 4.320 0.897 0.000 0.252 664 K C -0.978 175.533 176.600 -0.147 0.000 0.931 664 K CA -0.434 55.779 56.287 -0.124 0.000 0.793 664 K CB 2.210 34.600 32.500 -0.184 0.000 1.211 664 K HN -0.103 nan 8.250 nan 0.000 0.426 665 L N 2.953 124.073 121.223 -0.173 0.000 2.334 665 L HA 0.470 5.348 4.340 0.897 0.000 0.275 665 L C 0.029 176.765 176.870 -0.223 0.000 1.036 665 L CA -0.928 53.851 54.840 -0.102 0.000 0.807 665 L CB 1.046 43.079 42.059 -0.044 0.000 1.231 665 L HN 0.477 nan 8.230 nan 0.000 0.438 666 H N 1.606 120.682 119.070 0.009 0.000 2.569 666 H HA 0.524 5.618 4.556 0.896 0.000 0.357 666 H C -1.360 174.015 175.328 0.078 0.000 1.153 666 H CA -0.464 55.575 56.048 -0.016 0.000 1.193 666 H CB 2.364 32.101 29.762 -0.041 0.000 1.602 666 H HN 0.566 nan 8.280 nan 0.000 0.523 667 Y N -1.455 118.889 120.300 0.073 0.000 2.625 667 Y HA 0.546 5.637 4.550 0.901 0.000 0.338 667 Y C -1.330 174.600 175.900 0.051 0.000 1.123 667 Y CA -0.980 57.147 58.100 0.045 0.000 1.046 667 Y CB 1.371 39.831 38.460 0.001 0.000 1.299 667 Y HN 0.372 nan 8.280 nan 0.000 0.464 668 T N 3.562 118.223 114.554 0.179 0.000 2.881 668 T HA 0.502 5.390 4.350 0.897 0.000 0.291 668 T C -1.808 173.018 174.700 0.210 0.000 0.990 668 T CA -0.389 61.761 62.100 0.082 0.000 0.976 668 T CB 1.332 70.227 68.868 0.045 0.000 0.970 668 T HN 0.742 nan 8.240 nan 0.000 0.438 669 L N 4.383 125.729 121.223 0.204 0.000 2.319 669 L HA 0.519 5.397 4.340 0.897 0.000 0.281 669 L C 0.078 177.024 176.870 0.127 0.000 1.005 669 L CA 0.009 54.976 54.840 0.213 0.000 0.828 669 L CB 0.457 42.701 42.059 0.308 0.000 1.227 669 L HN 0.614 nan 8.230 nan 0.000 0.415 670 N N 4.549 123.310 118.700 0.102 0.000 2.714 670 N HA -0.236 5.042 4.740 0.897 0.000 0.252 670 N C 1.003 176.547 175.510 0.057 0.000 1.014 670 N CA 1.279 54.373 53.050 0.074 0.000 0.735 670 N CB -1.056 37.477 38.487 0.076 0.000 0.924 670 N HN 1.217 nan 8.380 nan 0.000 0.540 671 G N -0.986 107.844 108.800 0.050 0.000 2.199 671 G HA2 -0.363 4.135 3.960 0.897 0.000 0.254 671 G HA3 -0.363 4.135 3.960 0.897 0.000 0.254 671 G C 0.012 174.925 174.900 0.021 0.000 0.982 671 G CA 0.709 45.827 45.100 0.031 0.000 0.632 671 G HN 0.623 nan 8.290 nan 0.000 0.529 672 K N 1.444 121.860 120.400 0.026 0.000 2.253 672 K HA 0.569 5.427 4.320 0.897 0.000 0.277 672 K C -0.080 176.488 176.600 -0.053 0.000 1.053 672 K CA -0.252 56.036 56.287 0.002 0.000 0.892 672 K CB 0.526 33.039 32.500 0.023 0.000 1.102 672 K HN 0.109 nan 8.250 nan 0.000 0.469 673 S N 1.833 117.484 115.700 -0.081 0.000 2.537 673 S HA 0.328 5.336 4.470 0.897 0.000 0.275 673 S C -0.712 173.739 174.600 -0.248 0.000 1.272 673 S CA -0.592 57.513 58.200 -0.159 0.000 1.050 673 S CB 1.503 64.660 63.200 -0.071 0.000 0.961 673 S HN 0.601 nan 8.310 nan 0.000 0.496 674 S N 1.000 116.385 115.700 -0.526 0.000 2.661 674 S HA 0.823 5.831 4.470 0.897 0.000 0.285 674 S C -0.279 174.031 174.600 -0.483 0.000 1.138 674 S CA -0.987 56.918 58.200 -0.491 0.000 0.855 674 S CB 2.000 64.875 63.200 -0.542 0.000 1.136 674 S HN 0.829 nan 8.310 nan 0.000 0.484 675 T N -1.086 113.285 114.554 -0.306 0.000 2.916 675 T HA 0.841 5.730 4.350 0.897 0.000 0.292 675 T C -0.919 173.657 174.700 -0.206 0.000 1.064 675 T CA -0.699 61.206 62.100 -0.324 0.000 1.011 675 T CB 0.755 69.382 68.868 -0.402 0.000 1.152 675 T HN 0.481 nan 8.240 nan 0.000 0.510 676 I N 1.506 121.939 120.570 -0.227 0.000 2.534 676 I HA 0.397 5.105 4.170 0.897 0.000 0.288 676 I C -2.759 173.262 176.117 -0.160 0.000 1.077 676 I CA -2.831 58.314 61.300 -0.257 0.000 1.051 676 I CB 2.828 40.589 38.000 -0.399 0.000 1.234 676 I HN 0.409 nan 8.210 nan 0.000 0.425 677 P HA 0.061 nan 4.420 nan 0.000 0.271 677 P C 0.658 177.932 177.300 -0.044 0.000 1.220 677 P CA -0.106 62.963 63.100 -0.053 0.000 0.768 677 P CB 0.863 32.554 31.700 -0.015 0.000 0.848 678 S N 1.617 117.294 115.700 -0.039 0.000 2.461 678 S HA -0.109 4.899 4.470 0.897 0.000 0.228 678 S C 0.863 175.457 174.600 -0.011 0.000 1.005 678 S CA 0.437 58.619 58.200 -0.029 0.000 0.942 678 S CB -1.307 61.880 63.200 -0.022 0.000 0.776 678 S HN 0.552 nan 8.310 nan 0.000 0.514 679 C N 1.723 121.021 119.300 -0.004 0.000 4.092 679 C HA -0.029 4.969 4.460 0.897 0.000 0.297 679 C C 1.789 176.784 174.990 0.008 0.000 1.475 679 C CA 0.400 59.421 59.018 0.005 0.000 2.043 679 C CB -2.845 24.902 27.740 0.012 0.000 1.289 679 C HN 1.518 nan 8.230 nan 0.000 0.755 680 G N -1.505 107.297 108.800 0.004 0.000 2.159 680 G HA2 -0.263 4.236 3.960 0.897 0.000 0.256 680 G HA3 -0.263 4.236 3.960 0.897 0.000 0.256 680 G C -0.208 174.696 174.900 0.007 0.000 0.977 680 G CA 0.443 45.547 45.100 0.008 0.000 0.652 680 G HN 0.776 nan 8.290 nan 0.000 0.531 681 L N -0.385 120.838 121.223 0.001 0.000 2.381 681 L HA 0.686 5.564 4.340 0.897 0.000 0.268 681 L C -0.094 176.766 176.870 -0.016 0.000 0.997 681 L CA -1.142 53.695 54.840 -0.005 0.000 0.818 681 L CB 2.159 44.217 42.059 -0.003 0.000 1.310 681 L HN 0.137 nan 8.230 nan 0.000 0.416 682 Q N 2.025 121.812 119.800 -0.022 0.000 2.307 682 Q HA 0.497 5.375 4.340 0.897 0.000 0.262 682 Q C -1.435 174.533 176.000 -0.054 0.000 0.961 682 Q CA -0.452 55.331 55.803 -0.034 0.000 0.882 682 Q CB 1.946 30.671 28.738 -0.022 0.000 1.264 682 Q HN 0.409 nan 8.270 nan 0.000 0.446 683 V N 3.762 123.634 119.914 -0.069 0.000 2.432 683 V HA 0.516 5.174 4.120 0.897 0.000 0.275 683 V C -0.440 175.580 176.094 -0.123 0.000 1.043 683 V CA -0.426 61.820 62.300 -0.090 0.000 0.925 683 V CB 1.417 33.187 31.823 -0.088 0.000 0.985 683 V HN 0.868 nan 8.190 nan 0.000 0.466 684 S N 5.477 121.099 115.700 -0.130 0.000 2.502 684 S HA 0.659 5.667 4.470 0.897 0.000 0.304 684 S C -0.405 174.103 174.600 -0.152 0.000 1.097 684 S CA -0.455 57.660 58.200 -0.142 0.000 1.045 684 S CB 1.490 64.623 63.200 -0.111 0.000 1.019 684 S HN 0.522 nan 8.310 nan 0.000 0.481 685 I N 4.103 124.569 120.570 -0.173 0.000 2.396 685 I HA 0.482 5.190 4.170 0.897 0.000 0.292 685 I C -0.055 176.084 176.117 0.036 0.000 0.999 685 I CA -0.531 60.715 61.300 -0.090 0.000 1.310 685 I CB 0.821 38.751 38.000 -0.116 0.000 1.404 685 I HN 0.614 nan 8.210 nan 0.000 0.496 686 I N 1.569 122.084 120.570 -0.092 0.000 3.145 686 I HA 0.687 5.395 4.170 0.897 0.000 0.313 686 I C -1.097 174.729 176.117 -0.485 0.000 1.122 686 I CA -0.858 60.218 61.300 -0.375 0.000 0.987 686 I CB 2.067 39.811 38.000 -0.427 0.000 1.236 686 I HN 0.513 nan 8.210 nan 0.000 0.453 687 D N 1.864 121.687 120.400 -0.963 0.000 4.494 687 D HA -0.186 4.992 4.640 0.897 0.000 0.243 687 D C -1.373 174.557 176.300 -0.616 0.000 1.082 687 D CA 0.555 54.146 54.000 -0.682 0.000 1.170 687 D CB -0.721 39.868 40.800 -0.351 0.000 0.792 687 D HN 0.639 nan 8.370 nan 0.000 0.376 688 Y N 1.691 121.921 120.300 -0.116 0.000 2.708 688 Y HA 0.270 5.351 4.550 0.884 0.000 0.287 688 Y C 2.213 178.059 175.900 -0.090 0.000 1.145 688 Y CA 0.194 58.219 58.100 -0.125 0.000 1.249 688 Y CB 0.299 38.761 38.460 0.004 0.000 1.152 688 Y HN 0.367 nan 8.280 nan 0.000 0.532 689 T N -0.153 114.375 114.554 -0.044 0.000 2.881 689 T HA -0.059 4.829 4.350 0.897 0.000 0.270 689 T C 1.339 176.035 174.700 -0.007 0.000 1.068 689 T CA 1.486 63.574 62.100 -0.019 0.000 1.131 689 T CB -0.113 68.736 68.868 -0.031 0.000 0.871 689 T HN 0.455 nan 8.240 nan 0.000 0.479 690 L N 0.636 121.847 121.223 -0.020 0.000 2.766 690 L HA 0.327 5.205 4.340 0.897 0.000 0.242 690 L C 0.881 177.787 176.870 0.060 0.000 1.136 690 L CA -0.332 54.514 54.840 0.011 0.000 0.933 690 L CB 0.399 42.474 42.059 0.028 0.000 1.241 690 L HN 0.062 nan 8.230 nan 0.000 0.522 691 S N 0.704 116.420 115.700 0.026 0.000 2.608 691 S HA 0.342 5.350 4.470 0.897 0.000 0.261 691 S C 0.158 174.831 174.600 0.122 0.000 1.314 691 S CA -0.216 57.987 58.200 0.006 0.000 0.992 691 S CB 1.181 64.433 63.200 0.085 0.000 0.935 691 S HN 0.208 nan 8.310 nan 0.000 0.564 692 R N 0.670 121.214 120.500 0.073 0.000 2.604 692 R HA 0.579 5.458 4.340 0.897 0.000 0.281 692 R C -2.003 174.374 176.300 0.128 0.000 1.020 692 R CA -0.561 55.648 56.100 0.180 0.000 0.899 692 R CB 0.964 31.396 30.300 0.220 0.000 1.205 692 R HN 0.593 nan 8.270 nan 0.000 0.450 693 L N -0.283 121.031 121.223 0.151 0.000 2.654 693 L HA 0.733 5.611 4.340 0.897 0.000 0.257 693 L C -1.212 175.682 176.870 0.040 0.000 1.093 693 L CA -0.796 54.101 54.840 0.095 0.000 0.903 693 L CB 1.347 43.488 42.059 0.137 0.000 1.520 693 L HN 0.740 nan 8.230 nan 0.000 0.402 694 E N -0.463 119.721 120.200 -0.028 0.000 2.372 694 E HA 0.723 5.611 4.350 0.897 0.000 0.279 694 E C -1.566 175.007 176.600 -0.046 0.000 0.946 694 E CA -1.052 55.329 56.400 -0.031 0.000 0.769 694 E CB 2.451 32.112 29.700 -0.065 0.000 1.230 694 E HN 0.679 nan 8.360 nan 0.000 0.442 695 R N 1.865 122.350 120.500 -0.026 0.000 2.538 695 R HA 0.226 5.104 4.340 0.897 0.000 0.292 695 R C -1.149 175.141 176.300 -0.018 0.000 1.008 695 R CA -0.764 55.319 56.100 -0.028 0.000 0.896 695 R CB 1.246 31.531 30.300 -0.025 0.000 1.187 695 R HN 0.736 nan 8.270 nan 0.000 0.440 696 D N 2.058 122.446 120.400 -0.020 0.000 2.701 696 D HA -0.196 4.982 4.640 0.897 0.000 0.235 696 D C 0.825 177.120 176.300 -0.008 0.000 1.155 696 D CA 1.796 55.788 54.000 -0.013 0.000 0.649 696 D CB -0.702 40.093 40.800 -0.008 0.000 1.050 696 D HN 1.126 nan 8.370 nan 0.000 0.425 697 G N -0.816 107.976 108.800 -0.014 0.000 2.168 697 G HA2 -0.315 4.183 3.960 0.897 0.000 0.263 697 G HA3 -0.315 4.183 3.960 0.897 0.000 0.263 697 G C 0.277 175.182 174.900 0.009 0.000 0.977 697 G CA 0.336 45.432 45.100 -0.006 0.000 0.659 697 G HN 0.484 nan 8.290 nan 0.000 0.533 698 I N 1.533 122.112 120.570 0.014 0.000 2.312 698 I HA 0.419 5.127 4.170 0.897 0.000 0.290 698 I C 0.708 176.858 176.117 0.055 0.000 1.008 698 I CA -1.307 60.016 61.300 0.038 0.000 1.226 698 I CB 1.108 39.128 38.000 0.033 0.000 1.371 698 I HN -0.106 nan 8.210 nan 0.000 0.468 699 V N 7.378 127.350 119.914 0.097 0.000 2.509 699 V HA 0.419 5.077 4.120 0.897 0.000 0.284 699 V C 0.263 176.513 176.094 0.259 0.000 1.047 699 V CA -0.651 61.737 62.300 0.147 0.000 0.952 699 V CB 2.032 33.925 31.823 0.116 0.000 0.988 699 V HN 0.424 nan 8.190 nan 0.000 0.469 700 V N 6.200 126.266 119.914 0.254 0.000 2.444 700 V HA 0.735 5.393 4.120 0.897 0.000 0.294 700 V C -0.514 175.794 176.094 0.357 0.000 1.022 700 V CA -0.387 62.054 62.300 0.236 0.000 0.850 700 V CB 1.082 32.975 31.823 0.117 0.000 0.992 700 V HN 0.865 nan 8.190 nan 0.000 0.426 701 F N 2.836 122.836 119.950 0.083 0.000 2.773 701 F HA 0.687 5.733 4.527 0.866 0.000 0.314 701 F C -0.947 174.908 175.800 0.092 0.000 1.160 701 F CA -1.455 56.608 58.000 0.105 0.000 0.920 701 F CB 0.990 40.083 39.000 0.156 0.000 1.323 701 F HN 0.433 nan 8.300 nan 0.000 0.457 702 C N 2.437 121.799 119.300 0.105 0.000 2.265 702 C HA 0.454 5.452 4.460 0.897 0.000 0.332 702 C C -0.332 174.667 174.990 0.015 0.000 1.248 702 C CA -0.366 58.615 59.018 -0.062 0.000 1.727 702 C CB -0.892 26.835 27.740 -0.021 0.000 2.348 702 C HN 0.705 nan 8.230 nan 0.000 0.519 703 D N 3.771 124.058 120.400 -0.187 0.000 2.402 703 D HA 0.149 5.327 4.640 0.897 0.000 0.235 703 D C 0.871 177.127 176.300 -0.073 0.000 1.226 703 D CA -0.033 53.990 54.000 0.038 0.000 0.918 703 D CB 0.791 41.572 40.800 -0.033 0.000 1.043 703 D HN 0.528 nan 8.370 nan 0.000 0.506 704 V N 1.630 121.354 119.914 -0.316 0.000 3.271 704 V HA 0.102 4.760 4.120 0.897 0.000 0.327 704 V C 1.706 177.723 176.094 -0.129 0.000 1.389 704 V CA 0.377 62.456 62.300 -0.367 0.000 1.156 704 V CB -0.463 30.978 31.823 -0.636 0.000 1.103 704 V HN 0.425 nan 8.190 nan 0.000 0.453 705 S N 0.536 116.285 115.700 0.081 0.000 2.419 705 S HA -0.081 4.927 4.470 0.897 0.000 0.233 705 S C 1.591 176.326 174.600 0.224 0.000 1.016 705 S CA 1.502 59.903 58.200 0.335 0.000 0.974 705 S CB -0.357 63.079 63.200 0.393 0.000 0.786 705 S HN 0.494 nan 8.310 nan 0.000 0.492 706 M N 1.263 120.951 119.600 0.148 0.000 2.333 706 M HA 0.328 5.346 4.480 0.897 0.000 0.257 706 M C 0.038 176.403 176.300 0.108 0.000 1.078 706 M CA -0.060 55.311 55.300 0.118 0.000 1.005 706 M CB -0.604 32.045 32.600 0.082 0.000 1.444 706 M HN 0.224 nan 8.290 nan 0.000 0.496 707 D N 2.507 122.970 120.400 0.106 0.000 2.383 707 D HA 0.248 5.426 4.640 0.897 0.000 0.245 707 D C 1.122 177.514 176.300 0.153 0.000 1.263 707 D CA 0.495 54.524 54.000 0.049 0.000 0.936 707 D CB 0.861 41.607 40.800 -0.091 0.000 1.053 707 D HN 0.399 nan 8.370 nan 0.000 0.507 708 E N 3.109 123.390 120.200 0.135 0.000 2.112 708 E HA -0.149 4.740 4.350 0.897 0.000 0.190 708 E C 1.442 178.126 176.600 0.139 0.000 0.979 708 E CA 0.881 57.403 56.400 0.203 0.000 0.814 708 E CB -0.447 29.331 29.700 0.129 0.000 0.762 708 E HN 0.454 nan 8.360 nan 0.000 0.460 709 D N -0.003 120.402 120.400 0.009 0.000 2.178 709 D HA -0.102 5.076 4.640 0.897 0.000 0.201 709 D C 1.820 178.021 176.300 -0.165 0.000 0.980 709 D CA 0.868 54.834 54.000 -0.056 0.000 0.842 709 D CB -0.238 40.519 40.800 -0.071 0.000 0.948 709 D HN 0.330 nan 8.370 nan 0.000 0.472 710 L N -0.382 120.614 121.223 -0.379 0.000 2.189 710 L HA -0.139 4.739 4.340 0.897 0.000 0.214 710 L C 0.981 177.482 176.870 -0.616 0.000 1.097 710 L CA 1.575 55.984 54.840 -0.717 0.000 0.764 710 L CB -0.407 40.912 42.059 -1.232 0.000 0.900 710 L HN -0.049 nan 8.230 nan 0.000 0.436 711 F N -1.878 118.108 119.950 0.060 0.000 2.653 711 F HA 0.233 5.265 4.527 0.842 0.000 0.304 711 F C 1.535 177.410 175.800 0.125 0.000 1.092 711 F CA 0.471 58.561 58.000 0.150 0.000 1.279 711 F CB -0.621 38.467 39.000 0.148 0.000 1.044 711 F HN 0.127 nan 8.300 nan 0.000 0.564 712 T N -2.734 111.920 114.554 0.166 0.000 3.182 712 T HA 0.428 5.317 4.350 0.897 0.000 0.277 712 T C 0.901 175.592 174.700 -0.016 0.000 1.013 712 T CA -0.203 61.952 62.100 0.091 0.000 0.900 712 T CB -0.158 68.744 68.868 0.057 0.000 1.098 712 T HN 0.097 nan 8.240 nan 0.000 0.543 713 G N 0.263 109.025 108.800 -0.063 0.000 2.606 713 G HA2 0.508 5.006 3.960 0.897 0.000 0.252 713 G HA3 0.508 5.006 3.960 0.897 0.000 0.252 713 G C -1.007 173.734 174.900 -0.265 0.000 1.206 713 G CA -0.156 44.665 45.100 -0.465 0.000 0.861 713 G HN 0.327 nan 8.290 nan 0.000 0.561 714 D N -2.089 118.073 120.400 -0.397 0.000 2.615 714 D HA 0.488 5.666 4.640 0.897 0.000 0.267 714 D C 0.700 177.045 176.300 0.076 0.000 1.236 714 D CA 0.610 54.591 54.000 -0.031 0.000 0.839 714 D CB 1.668 42.457 40.800 -0.019 0.000 1.380 714 D HN 1.154 nan 8.370 nan 0.000 0.433 715 G N 1.078 109.978 108.800 0.166 0.000 2.175 715 G HA2 -0.127 4.372 3.960 0.897 0.000 0.244 715 G HA3 -0.127 4.372 3.960 0.897 0.000 0.244 715 G C -0.152 174.897 174.900 0.249 0.000 0.982 715 G CA 0.466 45.670 45.100 0.173 0.000 0.641 715 G HN 0.620 nan 8.290 nan 0.000 0.527 716 D N -2.248 118.366 120.400 0.356 0.000 2.769 716 D HA 0.297 5.475 4.640 0.897 0.000 0.219 716 D C 0.645 177.129 176.300 0.307 0.000 1.245 716 D CA -0.671 53.509 54.000 0.300 0.000 0.801 716 D CB 0.556 41.526 40.800 0.284 0.000 1.598 716 D HN -0.081 nan 8.370 nan 0.000 0.485 717 Y N 2.782 123.136 120.300 0.090 0.000 2.241 717 Y HA -0.209 4.888 4.550 0.911 0.000 0.286 717 Y C 2.226 178.106 175.900 -0.032 0.000 1.166 717 Y CA 2.657 60.796 58.100 0.065 0.000 1.203 717 Y CB -0.096 38.402 38.460 0.063 0.000 0.977 717 Y HN 0.614 nan 8.280 nan 0.000 0.529 718 Q N -0.755 118.944 119.800 -0.167 0.000 2.118 718 Q HA -0.276 4.602 4.340 0.897 0.000 0.211 718 Q C 1.804 177.341 176.000 -0.771 0.000 0.998 718 Q CA 2.610 57.978 55.803 -0.725 0.000 0.872 718 Q CB -0.538 27.768 28.738 -0.719 0.000 0.925 718 Q HN 0.494 nan 8.270 nan 0.000 0.414 719 F N 0.820 120.718 119.950 -0.087 0.000 2.456 719 F HA -0.052 5.012 4.527 0.895 0.000 0.298 719 F C 1.863 177.687 175.800 0.040 0.000 1.104 719 F CA 0.750 58.804 58.000 0.089 0.000 1.435 719 F CB -0.112 38.997 39.000 0.181 0.000 1.078 719 F HN 0.121 nan 8.300 nan 0.000 0.546 720 D N 0.412 120.848 120.400 0.060 0.000 2.178 720 D HA -0.132 5.046 4.640 0.897 0.000 0.201 720 D C 2.460 178.657 176.300 -0.172 0.000 0.980 720 D CA 1.014 55.023 54.000 0.016 0.000 0.842 720 D CB -0.120 40.733 40.800 0.089 0.000 0.948 720 D HN 0.139 nan 8.370 nan 0.000 0.472 721 I N 0.585 120.815 120.570 -0.566 0.000 2.226 721 I HA -0.254 4.454 4.170 0.897 0.000 0.245 721 I C 2.178 178.087 176.117 -0.345 0.000 1.100 721 I CA 1.036 61.868 61.300 -0.781 0.000 1.374 721 I CB -1.338 35.636 38.000 -1.711 0.000 1.057 721 I HN 0.044 nan 8.210 nan 0.000 0.413 722 Y N 1.403 121.723 120.300 0.033 0.000 2.181 722 Y HA -0.170 4.893 4.550 0.855 0.000 0.288 722 Y C 2.834 179.054 175.900 0.533 0.000 1.146 722 Y CA 1.163 59.480 58.100 0.362 0.000 1.164 722 Y CB -0.977 37.664 38.460 0.302 0.000 0.982 722 Y HN 0.122 nan 8.280 nan 0.000 0.515 723 R N -0.071 120.737 120.500 0.513 0.000 2.081 723 R HA -0.117 4.761 4.340 0.897 0.000 0.235 723 R C 2.222 178.611 176.300 0.147 0.000 1.131 723 R CA 1.472 57.767 56.100 0.326 0.000 0.960 723 R CB -0.687 29.758 30.300 0.241 0.000 0.856 723 R HN 0.338 nan 8.270 nan 0.000 0.436 724 L N 0.271 121.544 121.223 0.084 0.000 2.046 724 L HA -0.182 4.696 4.340 0.897 0.000 0.208 724 L C 2.603 179.479 176.870 0.009 0.000 1.077 724 L CA 1.377 56.226 54.840 0.015 0.000 0.747 724 L CB -0.334 41.700 42.059 -0.040 0.000 0.896 724 L HN 0.223 nan 8.230 nan 0.000 0.432 725 M N -0.420 119.222 119.600 0.071 0.000 2.108 725 M HA -0.274 4.744 4.480 0.897 0.000 0.261 725 M C 2.397 178.627 176.300 -0.117 0.000 1.066 725 M CA 1.824 57.160 55.300 0.061 0.000 1.107 725 M CB -0.389 32.405 32.600 0.324 0.000 1.356 725 M HN 0.150 nan 8.290 nan 0.000 0.406 726 K N 0.673 121.087 120.400 0.023 0.000 2.097 726 K HA -0.168 4.690 4.320 0.897 0.000 0.205 726 K C 2.050 178.503 176.600 -0.244 0.000 1.050 726 K CA 1.260 57.442 56.287 -0.176 0.000 0.938 726 K CB -0.020 32.351 32.500 -0.215 0.000 0.718 726 K HN 0.134 nan 8.250 nan 0.000 0.442 727 K N 0.812 121.123 120.400 -0.149 0.000 2.026 727 K HA -0.183 4.675 4.320 0.897 0.000 0.208 727 K C 1.548 178.032 176.600 -0.193 0.000 1.048 727 K CA 1.930 58.135 56.287 -0.137 0.000 0.929 727 K CB 0.060 32.515 32.500 -0.075 0.000 0.713 727 K HN 0.237 nan 8.250 nan 0.000 0.439 728 E N 0.064 120.126 120.200 -0.229 0.000 2.285 728 E HA -0.107 4.781 4.350 0.897 0.000 0.194 728 E C 0.905 177.176 176.600 -0.548 0.000 0.997 728 E CA 0.977 57.203 56.400 -0.290 0.000 0.845 728 E CB 0.098 29.681 29.700 -0.195 0.000 0.782 728 E HN 0.457 nan 8.360 nan 0.000 0.491 729 N N -0.415 117.889 118.700 -0.659 0.000 2.203 729 N HA -0.012 5.266 4.740 0.897 0.000 0.207 729 N C -0.283 174.942 175.510 -0.475 0.000 1.130 729 N CA -0.063 52.514 53.050 -0.789 0.000 0.861 729 N CB 0.127 38.054 38.487 -0.934 0.000 1.005 729 N HN -0.123 nan 8.380 nan 0.000 0.507 730 N N 1.142 119.630 118.700 -0.353 0.000 2.735 730 N HA -0.256 5.022 4.740 0.897 0.000 0.248 730 N C -0.570 174.812 175.510 -0.214 0.000 1.083 730 N CA 1.051 53.967 53.050 -0.224 0.000 0.703 730 N CB -1.532 36.865 38.487 -0.151 0.000 1.005 730 N HN 0.558 nan 8.380 nan 0.000 0.550 731 N N -0.679 117.832 118.700 -0.315 0.000 2.714 731 N HA -0.223 5.055 4.740 0.897 0.000 0.250 731 N C -0.933 174.450 175.510 -0.212 0.000 1.117 731 N CA 1.217 54.154 53.050 -0.188 0.000 0.719 731 N CB -0.550 37.965 38.487 0.045 0.000 1.081 731 N HN 0.487 nan 8.380 nan 0.000 0.557 732 R N -0.358 119.894 120.500 -0.412 0.000 2.278 732 R HA 0.173 5.051 4.340 0.897 0.000 0.322 732 R C 0.154 176.236 176.300 -0.363 0.000 1.058 732 R CA -0.428 55.534 56.100 -0.229 0.000 0.991 732 R CB -0.026 30.204 30.300 -0.117 0.000 1.140 732 R HN 0.300 nan 8.270 nan 0.000 0.518 733 W N 1.152 122.466 121.300 0.024 0.000 2.678 733 W HA 0.091 4.881 4.660 0.218 0.000 0.256 733 W C 1.972 178.192 176.519 -0.498 0.000 1.280 733 W CA 0.477 57.827 57.345 0.008 0.000 1.345 733 W CB 0.212 29.866 29.460 0.323 0.000 1.118 733 W HN 0.699 nan 8.180 nan 0.000 0.629 734 G N 0.305 108.626 108.800 -0.798 0.000 2.471 734 G HA2 -0.117 4.382 3.960 0.897 0.000 0.219 734 G HA3 -0.117 4.382 3.960 0.897 0.000 0.219 734 G C 0.475 175.119 174.900 -0.426 0.000 1.125 734 G CA 0.036 44.421 45.100 -1.192 0.000 0.775 734 G HN 0.199 nan 8.290 nan 0.000 0.548 735 E N -0.689 119.395 120.200 -0.193 0.000 2.390 735 E HA 0.175 5.063 4.350 0.897 0.000 0.261 735 E C -1.049 175.596 176.600 0.075 0.000 1.076 735 E CA -0.745 55.634 56.400 -0.035 0.000 0.905 735 E CB 0.913 30.644 29.700 0.052 0.000 0.984 735 E HN 0.144 nan 8.360 nan 0.000 0.427 736 Y N 2.719 122.929 120.300 -0.150 0.000 2.425 736 Y HA 0.084 5.157 4.550 0.871 0.000 0.347 736 Y C -0.716 175.005 175.900 -0.299 0.000 0.976 736 Y CA -0.480 57.542 58.100 -0.131 0.000 1.190 736 Y CB 0.158 38.555 38.460 -0.106 0.000 1.136 736 Y HN 0.425 nan 8.280 nan 0.000 0.517 737 H N 8.830 127.776 119.070 -0.208 0.000 2.541 737 H HA 0.198 5.281 4.556 0.877 0.000 0.246 737 H C -1.962 173.211 175.328 -0.259 0.000 1.341 737 H CA -1.673 54.218 56.048 -0.261 0.000 1.469 737 H CB 1.098 30.792 29.762 -0.114 0.000 1.472 737 H HN 0.540 nan 8.280 nan 0.000 0.503 738 P HA -0.203 nan 4.420 nan 0.000 0.226 738 P C 1.441 178.774 177.300 0.056 0.000 1.146 738 P CA 0.775 63.758 63.100 -0.195 0.000 0.773 738 P CB 0.094 31.614 31.700 -0.299 0.000 0.772 739 Y N 2.408 122.682 120.300 -0.044 0.000 2.315 739 Y HA -0.229 4.852 4.550 0.885 0.000 0.288 739 Y C 2.543 178.470 175.900 0.044 0.000 1.154 739 Y CA 1.837 59.945 58.100 0.014 0.000 1.229 739 Y CB -0.817 37.642 38.460 -0.002 0.000 0.980 739 Y HN 0.084 nan 8.280 nan 0.000 0.540 740 S N -0.336 115.416 115.700 0.087 0.000 2.399 740 S HA -0.209 4.799 4.470 0.897 0.000 0.231 740 S C 1.815 176.498 174.600 0.138 0.000 1.022 740 S CA 1.338 59.581 58.200 0.072 0.000 0.983 740 S CB -0.583 62.741 63.200 0.206 0.000 0.803 740 S HN 0.530 nan 8.310 nan 0.000 0.480 741 N N 1.742 120.538 118.700 0.159 0.000 2.223 741 N HA -0.032 5.246 4.740 0.897 0.000 0.185 741 N C 1.765 177.346 175.510 0.118 0.000 1.016 741 N CA 1.383 54.558 53.050 0.209 0.000 0.863 741 N CB -0.752 37.861 38.487 0.211 0.000 0.983 741 N HN 0.397 nan 8.380 nan 0.000 0.429 742 V N 1.800 121.684 119.914 -0.050 0.000 2.358 742 V HA -0.135 4.523 4.120 0.897 0.000 0.246 742 V C 2.447 178.413 176.094 -0.213 0.000 1.047 742 V CA 1.008 63.218 62.300 -0.151 0.000 1.035 742 V CB -0.543 31.104 31.823 -0.293 0.000 0.658 742 V HN 0.211 nan 8.190 nan 0.000 0.452 743 L N -1.614 119.374 121.223 -0.392 0.000 2.042 743 L HA -0.224 4.654 4.340 0.897 0.000 0.210 743 L C 2.445 179.169 176.870 -0.243 0.000 1.076 743 L CA 2.161 56.777 54.840 -0.374 0.000 0.749 743 L CB -0.555 41.197 42.059 -0.512 0.000 0.893 743 L HN 0.388 nan 8.230 nan 0.000 0.432 744 W N -0.098 121.168 121.300 -0.056 0.000 2.388 744 W HA -0.111 5.040 4.660 0.818 0.000 0.294 744 W C 2.427 179.022 176.519 0.127 0.000 1.212 744 W CA 0.340 57.685 57.345 -0.001 0.000 1.271 744 W CB -0.261 29.172 29.460 -0.044 0.000 1.126 744 W HN 0.006 nan 8.180 nan 0.000 0.535 745 L N -0.793 120.606 121.223 0.293 0.000 2.083 745 L HA -0.282 4.596 4.340 0.897 0.000 0.209 745 L C 2.659 179.661 176.870 0.219 0.000 1.083 745 L CA 1.451 56.438 54.840 0.246 0.000 0.752 745 L CB -1.048 41.136 42.059 0.208 0.000 0.899 745 L HN 0.210 nan 8.230 nan 0.000 0.433 746 H N -0.670 118.442 119.070 0.070 0.000 2.326 746 H HA -0.260 4.833 4.556 0.894 0.000 0.301 746 H C 2.310 177.770 175.328 0.219 0.000 1.081 746 H CA 2.168 58.266 56.048 0.084 0.000 1.334 746 H CB -0.102 29.662 29.762 0.004 0.000 1.385 746 H HN 0.397 nan 8.280 nan 0.000 0.504 747 Y N 1.487 121.844 120.300 0.095 0.000 2.114 747 Y HA -0.258 4.838 4.550 0.911 0.000 0.282 747 Y C 2.471 178.381 175.900 0.016 0.000 1.165 747 Y CA 1.876 60.006 58.100 0.049 0.000 1.148 747 Y CB -0.679 37.639 38.460 -0.236 0.000 0.972 747 Y HN 0.134 nan 8.280 nan 0.000 0.504 748 L N -0.533 120.674 121.223 -0.026 0.000 2.093 748 L HA -0.200 4.679 4.340 0.897 0.000 0.208 748 L C 2.408 179.197 176.870 -0.134 0.000 1.085 748 L CA 1.761 56.524 54.840 -0.129 0.000 0.755 748 L CB -0.841 41.305 42.059 0.145 0.000 0.904 748 L HN 0.244 nan 8.230 nan 0.000 0.435 749 T N -1.242 113.286 114.554 -0.044 0.000 2.788 749 T HA -0.231 4.658 4.350 0.897 0.000 0.268 749 T C 1.459 176.004 174.700 -0.257 0.000 1.044 749 T CA 1.714 63.792 62.100 -0.037 0.000 1.139 749 T CB -0.264 68.664 68.868 0.100 0.000 0.867 749 T HN 0.393 nan 8.240 nan 0.000 0.454 750 D N 0.876 121.052 120.400 -0.373 0.000 2.104 750 D HA -0.125 5.053 4.640 0.897 0.000 0.194 750 D C 2.226 178.289 176.300 -0.395 0.000 0.994 750 D CA 1.004 54.720 54.000 -0.473 0.000 0.830 750 D CB 0.065 40.649 40.800 -0.360 0.000 0.959 750 D HN 0.037 nan 8.370 nan 0.000 0.452 751 K N -0.101 120.014 120.400 -0.474 0.000 2.063 751 K HA -0.138 4.720 4.320 0.897 0.000 0.208 751 K C 2.134 178.607 176.600 -0.212 0.000 1.048 751 K CA 0.929 56.920 56.287 -0.494 0.000 0.928 751 K CB -0.380 31.661 32.500 -0.764 0.000 0.713 751 K HN 0.378 nan 8.250 nan 0.000 0.442 752 M N 0.376 119.902 119.600 -0.124 0.000 2.213 752 M HA -0.100 4.918 4.480 0.897 0.000 0.263 752 M C 2.235 178.571 176.300 0.060 0.000 1.062 752 M CA 1.301 56.620 55.300 0.033 0.000 1.105 752 M CB -0.659 31.982 32.600 0.068 0.000 1.385 752 M HN 0.076 nan 8.290 nan 0.000 0.417 753 L N -0.928 120.247 121.223 -0.080 0.000 2.341 753 L HA -0.115 4.763 4.340 0.897 0.000 0.214 753 L C 2.092 178.929 176.870 -0.056 0.000 1.115 753 L CA 0.783 55.578 54.840 -0.075 0.000 0.820 753 L CB -0.120 41.806 42.059 -0.223 0.000 0.944 753 L HN 0.283 nan 8.230 nan 0.000 0.452 754 K N -1.178 119.162 120.400 -0.098 0.000 2.424 754 K HA 0.135 4.993 4.320 0.897 0.000 0.198 754 K C 1.196 177.762 176.600 -0.057 0.000 1.190 754 K CA 0.153 56.388 56.287 -0.087 0.000 0.935 754 K CB 0.585 33.001 32.500 -0.139 0.000 1.087 754 K HN 0.138 nan 8.250 nan 0.000 0.524 755 Q N -0.005 119.757 119.800 -0.062 0.000 2.171 755 Q HA 0.294 5.172 4.340 0.897 0.000 0.218 755 Q C -0.421 175.604 176.000 0.040 0.000 0.822 755 Q CA -0.112 55.693 55.803 0.003 0.000 0.987 755 Q CB 0.997 29.718 28.738 -0.028 0.000 1.144 755 Q HN 0.104 nan 8.270 nan 0.000 0.494 756 M N 1.205 120.764 119.600 -0.067 0.000 2.383 756 M HA 0.362 5.381 4.480 0.897 0.000 0.325 756 M C -0.051 175.968 176.300 -0.468 0.000 1.092 756 M CA -0.447 54.679 55.300 -0.291 0.000 0.961 756 M CB 1.746 34.051 32.600 -0.492 0.000 1.672 756 M HN -0.065 nan 8.290 nan 0.000 0.438 757 T N -0.254 114.016 114.554 -0.474 0.000 2.859 757 T HA 0.785 5.673 4.350 0.897 0.000 0.281 757 T C -0.828 173.576 174.700 -0.493 0.000 1.005 757 T CA -0.490 61.407 62.100 -0.337 0.000 1.025 757 T CB 0.975 69.763 68.868 -0.132 0.000 0.977 757 T HN 0.364 nan 8.240 nan 0.000 0.458 758 F N 0.501 120.453 119.950 0.004 0.000 2.546 758 F HA 0.578 5.643 4.527 0.896 0.000 0.320 758 F C 1.665 177.465 175.800 -0.000 0.000 1.076 758 F CA -1.287 56.714 58.000 0.001 0.000 0.928 758 F CB 2.269 41.268 39.000 -0.001 0.000 1.189 758 F HN 0.603 nan 8.300 nan 0.000 0.465 759 K N 0.296 120.806 120.400 0.184 0.000 2.057 759 K HA -0.004 4.855 4.320 0.897 0.000 0.206 759 K C 0.483 177.138 176.600 0.093 0.000 1.050 759 K CA 1.419 57.767 56.287 0.100 0.000 0.935 759 K CB -0.395 32.148 32.500 0.072 0.000 0.715 759 K HN 0.715 nan 8.250 nan 0.000 0.439 760 T N 2.490 117.107 114.554 0.104 0.000 2.771 760 T HA 0.362 5.250 4.350 0.897 0.000 0.281 760 T C -0.635 174.092 174.700 0.044 0.000 0.982 760 T CA -0.744 61.388 62.100 0.053 0.000 0.978 760 T CB 1.338 70.218 68.868 0.020 0.000 0.930 760 T HN 0.096 nan 8.240 nan 0.000 0.447 761 K N 1.316 121.735 120.400 0.031 0.000 2.168 761 K HA 0.223 5.081 4.320 0.897 0.000 0.258 761 K C 0.142 176.721 176.600 -0.035 0.000 1.010 761 K CA -0.511 55.786 56.287 0.015 0.000 0.929 761 K CB 0.731 33.247 32.500 0.026 0.000 0.998 761 K HN 0.598 nan 8.250 nan 0.000 0.479 762 C N 2.991 122.254 119.300 -0.063 0.000 3.089 762 C HA 0.127 5.125 4.460 0.897 0.000 0.548 762 C C 0.942 175.906 174.990 -0.043 0.000 1.205 762 C CA -0.433 58.539 59.018 -0.077 0.000 1.398 762 C CB -2.166 25.506 27.740 -0.112 0.000 1.764 762 C HN 0.524 nan 8.230 nan 0.000 0.638 763 N N 0.760 119.443 118.700 -0.028 0.000 2.270 763 N HA 0.010 5.288 4.740 0.897 0.000 0.198 763 N C 0.863 176.363 175.510 -0.016 0.000 1.117 763 N CA 0.222 53.262 53.050 -0.017 0.000 0.845 763 N CB 0.351 38.834 38.487 -0.008 0.000 0.980 763 N HN 0.723 nan 8.380 nan 0.000 0.486 764 T N -3.183 111.357 114.554 -0.022 0.000 2.950 764 T HA 0.447 5.335 4.350 0.897 0.000 0.288 764 T C -1.988 172.698 174.700 -0.022 0.000 1.035 764 T CA -1.935 60.154 62.100 -0.019 0.000 1.028 764 T CB 2.637 71.493 68.868 -0.019 0.000 1.109 764 T HN -0.297 nan 8.240 nan 0.000 0.514 765 P HA 0.029 nan 4.420 nan 0.000 0.215 765 P C 1.722 179.009 177.300 -0.022 0.000 1.157 765 P CA 1.595 64.684 63.100 -0.017 0.000 0.863 765 P CB -0.326 31.366 31.700 -0.013 0.000 0.787 766 A N -0.844 121.963 122.820 -0.022 0.000 1.940 766 A HA -0.222 4.636 4.320 0.897 0.000 0.219 766 A C 2.226 179.788 177.584 -0.036 0.000 1.176 766 A CA 1.915 53.938 52.037 -0.025 0.000 0.631 766 A CB -1.422 17.565 19.000 -0.021 0.000 0.814 766 A HN 0.067 nan 8.150 nan 0.000 0.446 767 M N -0.855 118.720 119.600 -0.043 0.000 2.123 767 M HA -0.095 4.923 4.480 0.897 0.000 0.263 767 M C 2.369 178.628 176.300 -0.068 0.000 1.069 767 M CA 1.849 57.111 55.300 -0.063 0.000 1.133 767 M CB -0.850 31.710 32.600 -0.066 0.000 1.356 767 M HN 0.452 nan 8.290 nan 0.000 0.415 768 K N 0.360 120.729 120.400 -0.051 0.000 2.152 768 K HA -0.196 4.662 4.320 0.897 0.000 0.206 768 K C 1.851 178.427 176.600 -0.041 0.000 1.048 768 K CA 1.771 58.031 56.287 -0.046 0.000 0.933 768 K CB -0.489 31.993 32.500 -0.031 0.000 0.721 768 K HN 0.617 nan 8.250 nan 0.000 0.447 769 Q N -0.271 119.507 119.800 -0.037 0.000 2.084 769 Q HA -0.098 4.780 4.340 0.897 0.000 0.202 769 Q C 2.139 178.113 176.000 -0.042 0.000 0.978 769 Q CA 2.148 57.931 55.803 -0.032 0.000 0.844 769 Q CB -0.238 28.484 28.738 -0.026 0.000 0.898 769 Q HN 0.572 nan 8.270 nan 0.000 0.426 770 I N 0.841 121.377 120.570 -0.057 0.000 2.163 770 I HA -0.302 4.406 4.170 0.897 0.000 0.243 770 I C 2.639 178.707 176.117 -0.082 0.000 1.085 770 I CA 1.524 62.779 61.300 -0.074 0.000 1.347 770 I CB -0.370 37.578 38.000 -0.086 0.000 1.044 770 I HN 0.272 nan 8.210 nan 0.000 0.408 771 K N 1.136 121.484 120.400 -0.087 0.000 2.103 771 K HA -0.195 4.663 4.320 0.897 0.000 0.207 771 K C 2.316 178.891 176.600 -0.041 0.000 1.048 771 K CA 1.403 57.641 56.287 -0.080 0.000 0.930 771 K CB -0.030 32.419 32.500 -0.084 0.000 0.716 771 K HN 0.207 nan 8.250 nan 0.000 0.444 772 R N 0.443 120.925 120.500 -0.029 0.000 2.092 772 R HA -0.078 4.800 4.340 0.897 0.000 0.231 772 R C 2.264 178.569 176.300 0.008 0.000 1.119 772 R CA 1.519 57.616 56.100 -0.006 0.000 0.970 772 R CB -0.047 30.250 30.300 -0.006 0.000 0.864 772 R HN 0.198 nan 8.270 nan 0.000 0.440 773 K N 0.387 120.779 120.400 -0.013 0.000 2.097 773 K HA -0.074 4.784 4.320 0.897 0.000 0.205 773 K C 2.038 178.641 176.600 0.004 0.000 1.050 773 K CA 1.151 57.431 56.287 -0.011 0.000 0.938 773 K CB -0.056 32.410 32.500 -0.056 0.000 0.718 773 K HN 0.164 nan 8.250 nan 0.000 0.442 774 I N 1.228 121.785 120.570 -0.021 0.000 2.315 774 I HA -0.275 4.433 4.170 0.897 0.000 0.248 774 I C 2.236 178.425 176.117 0.120 0.000 1.117 774 I CA 1.277 62.587 61.300 0.016 0.000 1.404 774 I CB -0.237 37.742 38.000 -0.035 0.000 1.071 774 I HN 0.217 nan 8.210 nan 0.000 0.419 775 Q N 0.275 120.122 119.800 0.079 0.000 2.119 775 Q HA -0.218 4.660 4.340 0.897 0.000 0.201 775 Q C 2.210 178.308 176.000 0.164 0.000 0.972 775 Q CA 1.185 57.059 55.803 0.118 0.000 0.847 775 Q CB -0.157 28.623 28.738 0.070 0.000 0.903 775 Q HN 0.388 nan 8.270 nan 0.000 0.433 776 E N 0.538 120.821 120.200 0.139 0.000 2.106 776 E HA -0.179 4.709 4.350 0.897 0.000 0.192 776 E C 1.670 178.412 176.600 0.236 0.000 0.984 776 E CA 0.732 57.225 56.400 0.154 0.000 0.806 776 E CB -0.057 29.717 29.700 0.122 0.000 0.750 776 E HN 0.300 nan 8.360 nan 0.000 0.458 777 F N 1.862 121.842 119.950 0.050 0.000 2.102 777 F HA -0.219 4.847 4.527 0.897 0.000 0.298 777 F C 2.470 178.279 175.800 0.015 0.000 1.105 777 F CA 2.174 60.115 58.000 -0.099 0.000 1.239 777 F CB -0.734 38.079 39.000 -0.311 0.000 0.991 777 F HN 0.194 nan 8.300 nan 0.000 0.474 778 H N 1.142 120.219 119.070 0.011 0.000 2.319 778 H HA -0.225 4.868 4.556 0.895 0.000 0.297 778 H C 2.228 177.586 175.328 0.051 0.000 1.097 778 H CA 2.013 58.044 56.048 -0.029 0.000 1.285 778 H CB -0.128 29.629 29.762 -0.008 0.000 1.368 778 H HN 0.399 nan 8.280 nan 0.000 0.495 779 R N 0.366 120.850 120.500 -0.027 0.000 2.275 779 R HA 0.007 4.885 4.340 0.897 0.000 0.199 779 R C 1.640 177.931 176.300 -0.015 0.000 0.989 779 R CA 1.268 57.322 56.100 -0.076 0.000 1.016 779 R CB -0.064 30.230 30.300 -0.009 0.000 0.918 779 R HN 0.292 nan 8.270 nan 0.000 0.473 780 T N -1.761 112.823 114.554 0.050 0.000 2.955 780 T HA 0.097 4.985 4.350 0.897 0.000 0.251 780 T C 1.987 176.825 174.700 0.230 0.000 1.002 780 T CA 0.126 62.326 62.100 0.167 0.000 0.970 780 T CB 0.004 69.050 68.868 0.297 0.000 1.091 780 T HN 0.283 nan 8.240 nan 0.000 0.495 781 M N 1.199 120.766 119.600 -0.056 0.000 2.195 781 M HA 0.087 5.105 4.480 0.897 0.000 0.260 781 M C 1.782 178.131 176.300 0.083 0.000 1.066 781 M CA 1.598 56.775 55.300 -0.204 0.000 1.089 781 M CB -1.134 30.978 32.600 -0.813 0.000 1.377 781 M HN 0.130 nan 8.290 nan 0.000 0.411 782 L N 1.012 122.227 121.223 -0.014 0.000 2.549 782 L HA -0.072 4.806 4.340 0.897 0.000 0.229 782 L C 1.112 178.120 176.870 0.230 0.000 1.158 782 L CA 0.353 55.211 54.840 0.030 0.000 0.842 782 L CB -0.821 41.136 42.059 -0.170 0.000 0.952 782 L HN 0.472 nan 8.230 nan 0.000 0.452 783 N N -0.453 118.386 118.700 0.231 0.000 2.314 783 N HA 0.128 5.406 4.740 0.897 0.000 0.200 783 N C -0.258 175.242 175.510 -0.016 0.000 1.135 783 N CA 0.257 53.358 53.050 0.085 0.000 0.835 783 N CB 0.301 38.775 38.487 -0.022 0.000 0.989 783 N HN 0.128 nan 8.380 nan 0.000 0.478 784 F N 0.003 120.033 119.950 0.134 0.000 2.470 784 F HA 0.210 5.272 4.527 0.893 0.000 0.329 784 F C 1.683 177.614 175.800 0.219 0.000 1.072 784 F CA -0.877 57.212 58.000 0.147 0.000 0.989 784 F CB 1.548 40.643 39.000 0.159 0.000 1.193 784 F HN -0.113 nan 8.300 nan 0.000 0.481 785 S N -0.637 115.245 115.700 0.303 0.000 2.548 785 S HA 0.253 5.261 4.470 0.897 0.000 0.215 785 S C 0.114 174.877 174.600 0.271 0.000 0.976 785 S CA 0.383 58.731 58.200 0.248 0.000 0.908 785 S CB -0.342 62.909 63.200 0.085 0.000 0.781 785 S HN 0.667 nan 8.310 nan 0.000 0.519 786 S N -1.225 114.634 115.700 0.266 0.000 2.627 786 S HA 0.733 5.741 4.470 0.897 0.000 0.268 786 S C 0.664 175.390 174.600 0.210 0.000 1.130 786 S CA -0.454 57.865 58.200 0.199 0.000 0.819 786 S CB 0.671 63.967 63.200 0.160 0.000 1.100 786 S HN 0.500 nan 8.310 nan 0.000 0.465 787 A N 1.245 124.177 122.820 0.187 0.000 1.940 787 A HA 0.036 4.894 4.320 0.897 0.000 0.219 787 A C 2.041 179.730 177.584 0.175 0.000 1.176 787 A CA 2.551 54.695 52.037 0.178 0.000 0.631 787 A CB -1.831 17.274 19.000 0.176 0.000 0.814 787 A HN 0.967 nan 8.150 nan 0.000 0.446 788 T N -0.291 114.373 114.554 0.184 0.000 2.708 788 T HA -0.161 4.727 4.350 0.897 0.000 0.266 788 T C 1.713 176.539 174.700 0.211 0.000 1.037 788 T CA 1.724 63.930 62.100 0.177 0.000 1.146 788 T CB -0.425 68.550 68.868 0.178 0.000 0.865 788 T HN 0.630 nan 8.240 nan 0.000 0.435 789 D N 0.766 121.314 120.400 0.247 0.000 2.097 789 D HA -0.041 5.137 4.640 0.897 0.000 0.195 789 D C 2.070 178.633 176.300 0.437 0.000 0.989 789 D CA 0.880 55.078 54.000 0.330 0.000 0.827 789 D CB -0.347 40.661 40.800 0.346 0.000 0.966 789 D HN 0.276 nan 8.370 nan 0.000 0.456 790 L N -0.268 121.162 121.223 0.345 0.000 1.989 790 L HA -0.165 4.713 4.340 0.897 0.000 0.211 790 L C 2.504 179.583 176.870 0.348 0.000 1.071 790 L CA 0.738 55.694 54.840 0.193 0.000 0.749 790 L CB -0.503 41.660 42.059 0.173 0.000 0.890 790 L HN 0.191 nan 8.230 nan 0.000 0.431 791 L N -0.588 120.791 121.223 0.258 0.000 2.012 791 L HA -0.250 4.628 4.340 0.897 0.000 0.210 791 L C 2.402 179.426 176.870 0.256 0.000 1.073 791 L CA 1.889 56.820 54.840 0.152 0.000 0.748 791 L CB -0.463 41.605 42.059 0.015 0.000 0.891 791 L HN 0.295 nan 8.230 nan 0.000 0.431 792 C N -0.951 118.498 119.300 0.249 0.000 2.495 792 C HA 0.046 5.044 4.460 0.897 0.000 0.275 792 C C 2.300 177.442 174.990 0.253 0.000 1.392 792 C CA 0.197 59.355 59.018 0.234 0.000 1.766 792 C CB -0.570 27.291 27.740 0.201 0.000 1.933 792 C HN 0.620 nan 8.230 nan 0.000 0.519 793 Q N -1.600 118.394 119.800 0.323 0.000 2.210 793 Q HA 0.155 5.033 4.340 0.897 0.000 0.252 793 Q C 0.356 176.573 176.000 0.363 0.000 0.811 793 Q CA 0.080 56.093 55.803 0.349 0.000 0.953 793 Q CB -0.019 28.980 28.738 0.435 0.000 1.136 793 Q HN 0.682 nan 8.270 nan 0.000 0.491 794 H N 1.752 120.929 119.070 0.180 0.000 2.683 794 H HA 0.078 5.173 4.556 0.897 0.000 0.339 794 H C 1.158 176.462 175.328 -0.040 0.000 1.081 794 H CA 0.750 56.773 56.048 -0.042 0.000 1.432 794 H CB 1.410 30.956 29.762 -0.359 0.000 1.462 794 H HN 0.117 nan 8.280 nan 0.000 0.557 795 S N 4.332 119.934 115.700 -0.165 0.000 2.447 795 S HA -0.173 4.836 4.470 0.897 0.000 0.233 795 S C 2.099 176.682 174.600 -0.029 0.000 1.006 795 S CA 0.747 58.920 58.200 -0.045 0.000 0.957 795 S CB -0.180 62.966 63.200 -0.090 0.000 0.773 795 S HN 0.567 nan 8.310 nan 0.000 0.507 796 L N 0.382 121.592 121.223 -0.023 0.000 2.129 796 L HA 0.068 4.946 4.340 0.897 0.000 0.212 796 L C 1.260 177.821 176.870 -0.514 0.000 1.087 796 L CA 1.701 56.243 54.840 -0.496 0.000 0.757 796 L CB -0.778 40.568 42.059 -1.187 0.000 0.896 796 L HN 0.358 nan 8.230 nan 0.000 0.434 797 F N -1.125 118.729 119.950 -0.160 0.000 2.678 797 F HA 0.273 5.337 4.527 0.895 0.000 0.305 797 F C 1.316 177.081 175.800 -0.057 0.000 1.090 797 F CA -0.653 57.182 58.000 -0.275 0.000 1.272 797 F CB -0.566 38.192 39.000 -0.403 0.000 1.060 797 F HN -0.080 nan 8.300 nan 0.000 0.576 798 K N 0.000 120.463 120.400 0.104 0.000 2.780 798 K HA 0.000 4.858 4.320 0.897 0.000 0.191 798 K CA 0.000 56.345 56.287 0.097 0.000 0.838 798 K CB 0.000 32.542 32.500 0.070 0.000 1.064 798 K HN 0.000 nan 8.250 nan 0.000 0.543