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 1j1b_1_B DATA FIRST_RESID 523 DATA SEQUENCE FGSMKVSRDK DGSKVTTVVA TPGQGPDRPQ EVSYTDTKVI GNGSFGVVYQ DATA SEQUENCE AKLCDSGELV AIKKVLQDKR FKNRELQIMR KLDHCNIVRL RYFFYSSGEK DATA SEQUENCE KDEVYLNLVL DYVPETVYRV ARHYSRAKQT LPVIYVKLYM YQLFRSLAYI DATA SEQUENCE HSFGICHRDI KPQNLLLDPD TAVLKLCDFG SAKQLVRGEP NVSYICSRYY DATA SEQUENCE RAPELIFGAT DYTSSIDVWS AGCVLAELLL GQPIFPGDSG VDQLVEIIKV DATA SEQUENCE LGTPTREQIR EMNPNYTEFK FPQIKAHPWT KVFRPRTPPE AIALCSRLLE DATA SEQUENCE YTPTARLTPL EACAHSFFDE LRDPNVKLPN GRDTPALFNF TTQELSSNPP DATA SEQUENCE LATILIPPHA RIQA 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 523 F HA 0.000 nan 4.527 nan 0.000 0.279 523 F C 0.000 175.836 175.800 0.059 0.000 0.967 523 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 523 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 524 G N 0.842 109.795 108.800 0.256 0.000 3.176 524 G HA2 0.890 4.840 3.960 -0.016 0.000 0.272 524 G HA3 0.890 4.840 3.960 -0.016 0.000 0.272 524 G C -1.219 173.764 174.900 0.138 0.000 1.349 524 G CA -0.618 44.566 45.100 0.141 0.000 0.953 524 G HN 1.225 nan 8.290 nan 0.000 0.559 525 S N -1.769 113.982 115.700 0.084 0.000 2.625 525 S HA 0.779 5.239 4.470 -0.016 0.000 0.271 525 S C -0.646 173.955 174.600 0.003 0.000 1.161 525 S CA -0.802 57.432 58.200 0.057 0.000 0.820 525 S CB 1.702 64.911 63.200 0.015 0.000 1.137 525 S HN 0.652 nan 8.310 nan 0.000 0.470 526 M N 0.645 120.234 119.600 -0.018 0.000 2.819 526 M HA 0.628 5.099 4.480 -0.016 0.000 0.300 526 M C -1.033 175.210 176.300 -0.095 0.000 1.237 526 M CA -0.806 54.440 55.300 -0.090 0.000 0.813 526 M CB 1.933 34.481 32.600 -0.085 0.000 1.755 526 M HN 0.513 nan 8.290 nan 0.000 0.484 527 K N 1.521 121.839 120.400 -0.137 0.000 2.637 527 K HA 0.540 4.851 4.320 -0.016 0.000 0.248 527 K C -1.768 174.746 176.600 -0.144 0.000 0.971 527 K CA -0.417 55.798 56.287 -0.121 0.000 0.858 527 K CB 2.381 34.810 32.500 -0.118 0.000 1.170 527 K HN 0.442 nan 8.250 nan 0.000 0.443 528 V N 1.872 121.717 119.914 -0.114 0.000 2.539 528 V HA 0.495 4.605 4.120 -0.016 0.000 0.292 528 V C 0.412 176.449 176.094 -0.094 0.000 1.045 528 V CA -0.346 61.883 62.300 -0.118 0.000 0.945 528 V CB 1.427 33.195 31.823 -0.092 0.000 0.993 528 V HN 1.007 nan 8.190 nan 0.000 0.464 529 S N 4.086 119.728 115.700 -0.097 0.000 2.800 529 S HA 0.699 5.159 4.470 -0.016 0.000 0.293 529 S C -0.960 173.600 174.600 -0.067 0.000 1.209 529 S CA -1.175 56.980 58.200 -0.075 0.000 0.884 529 S CB 1.978 65.132 63.200 -0.076 0.000 1.244 529 S HN 0.557 nan 8.310 nan 0.000 0.540 530 R N 0.429 120.897 120.500 -0.054 0.000 2.487 530 R HA 0.355 4.686 4.340 -0.016 0.000 0.288 530 R C -0.617 175.659 176.300 -0.041 0.000 1.394 530 R CA -0.448 55.625 56.100 -0.045 0.000 1.155 530 R CB 0.906 31.186 30.300 -0.034 0.000 1.156 530 R HN 0.644 nan 8.270 nan 0.000 0.553 531 D N 2.559 122.933 120.400 -0.044 0.000 2.177 531 D HA -0.212 4.418 4.640 -0.016 0.000 0.189 531 D C 0.002 176.285 176.300 -0.029 0.000 1.002 531 D CA 2.031 56.008 54.000 -0.038 0.000 0.845 531 D CB 0.322 41.100 40.800 -0.037 0.000 0.960 531 D HN 0.520 nan 8.370 nan 0.000 0.447 532 K N -2.805 117.581 120.400 -0.024 0.000 2.675 532 K HA 0.242 4.552 4.320 -0.016 0.000 0.280 532 K C -1.197 175.394 176.600 -0.016 0.000 0.993 532 K CA -0.435 55.840 56.287 -0.019 0.000 0.863 532 K CB 1.202 33.692 32.500 -0.016 0.000 1.438 532 K HN -0.118 nan 8.250 nan 0.000 0.389 533 D N 0.308 120.700 120.400 -0.013 0.000 3.090 533 D HA -0.208 4.423 4.640 -0.016 0.000 0.215 533 D C 0.807 177.100 176.300 -0.011 0.000 1.140 533 D CA 1.777 55.771 54.000 -0.011 0.000 0.937 533 D CB -1.323 39.472 40.800 -0.009 0.000 1.108 533 D HN 1.361 nan 8.370 nan 0.000 0.420 534 G N 0.168 108.959 108.800 -0.014 0.000 2.176 534 G HA2 -0.336 3.614 3.960 -0.016 0.000 0.253 534 G HA3 -0.336 3.614 3.960 -0.016 0.000 0.253 534 G C 0.324 175.214 174.900 -0.017 0.000 0.979 534 G CA 0.694 45.785 45.100 -0.015 0.000 0.641 534 G HN 0.775 nan 8.290 nan 0.000 0.530 535 S N 0.703 116.393 115.700 -0.018 0.000 2.571 535 S HA 0.289 4.750 4.470 -0.016 0.000 0.297 535 S C 0.793 175.375 174.600 -0.030 0.000 1.234 535 S CA 0.576 58.764 58.200 -0.019 0.000 1.120 535 S CB 0.243 63.433 63.200 -0.018 0.000 0.923 535 S HN 0.575 nan 8.310 nan 0.000 0.504 536 K N 4.757 125.138 120.400 -0.031 0.000 2.379 536 K HA 0.279 4.590 4.320 -0.016 0.000 0.284 536 K C -1.045 175.511 176.600 -0.073 0.000 1.044 536 K CA -0.363 55.894 56.287 -0.049 0.000 0.974 536 K CB 0.435 32.911 32.500 -0.041 0.000 0.962 536 K HN 0.415 nan 8.250 nan 0.000 0.474 537 V N 4.085 123.936 119.914 -0.105 0.000 2.448 537 V HA 0.231 4.342 4.120 -0.016 0.000 0.295 537 V C -0.439 175.506 176.094 -0.247 0.000 1.025 537 V CA -0.747 61.457 62.300 -0.160 0.000 0.859 537 V CB 1.973 33.718 31.823 -0.129 0.000 0.988 537 V HN 0.845 nan 8.190 nan 0.000 0.431 538 T N 3.415 117.706 114.554 -0.440 0.000 2.771 538 T HA 0.456 4.796 4.350 -0.016 0.000 0.281 538 T C -0.036 174.277 174.700 -0.646 0.000 0.982 538 T CA -0.244 61.514 62.100 -0.569 0.000 0.978 538 T CB 1.148 69.542 68.868 -0.791 0.000 0.930 538 T HN 0.673 nan 8.240 nan 0.000 0.447 539 T N 3.420 117.729 114.554 -0.409 0.000 2.792 539 T HA 0.669 5.010 4.350 -0.016 0.000 0.280 539 T C -0.040 174.462 174.700 -0.330 0.000 0.990 539 T CA -0.635 61.263 62.100 -0.337 0.000 0.960 539 T CB 1.074 69.808 68.868 -0.225 0.000 0.939 539 T HN 0.582 nan 8.240 nan 0.000 0.439 540 V N 0.712 120.404 119.914 -0.371 0.000 3.102 540 V HA 0.880 4.991 4.120 -0.016 0.000 0.312 540 V C -0.919 174.964 176.094 -0.351 0.000 1.135 540 V CA -0.972 61.071 62.300 -0.429 0.000 1.022 540 V CB 2.055 33.363 31.823 -0.858 0.000 1.056 540 V HN 0.528 nan 8.190 nan 0.000 0.436 541 V N 2.243 121.987 119.914 -0.283 0.000 2.334 541 V HA 0.842 4.953 4.120 -0.016 0.000 0.281 541 V C 0.543 176.528 176.094 -0.182 0.000 1.016 541 V CA 0.347 62.523 62.300 -0.207 0.000 0.832 541 V CB 0.736 32.480 31.823 -0.132 0.000 0.999 541 V HN 1.400 nan 8.190 nan 0.000 0.439 542 A N 3.698 126.378 122.820 -0.233 0.000 2.330 542 A HA 0.849 5.160 4.320 -0.016 0.000 0.329 542 A C 0.090 177.547 177.584 -0.211 0.000 1.135 542 A CA -0.553 51.381 52.037 -0.172 0.000 0.817 542 A CB 1.314 20.204 19.000 -0.183 0.000 1.269 542 A HN 0.620 nan 8.150 nan 0.000 0.469 543 T N 3.546 117.895 114.554 -0.343 0.000 2.771 543 T HA 0.480 4.820 4.350 -0.016 0.000 0.291 543 T C -2.580 172.017 174.700 -0.172 0.000 0.954 543 T CA -0.767 61.106 62.100 -0.378 0.000 1.045 543 T CB 0.847 69.261 68.868 -0.757 0.000 0.917 543 T HN 0.398 nan 8.240 nan 0.000 0.484 544 P HA 0.057 nan 4.420 nan 0.000 0.264 544 P C 1.119 178.564 177.300 0.241 0.000 1.183 544 P CA 0.137 63.355 63.100 0.197 0.000 0.763 544 P CB 0.417 32.202 31.700 0.142 0.000 0.807 545 G N 1.985 110.934 108.800 0.248 0.000 2.402 545 G HA2 -0.242 3.709 3.960 -0.016 0.000 0.216 545 G HA3 -0.242 3.709 3.960 -0.016 0.000 0.216 545 G C 1.310 176.305 174.900 0.160 0.000 1.162 545 G CA 0.980 46.231 45.100 0.251 0.000 0.777 545 G HN 0.493 nan 8.290 nan 0.000 0.539 546 Q N -0.326 119.535 119.800 0.102 0.000 2.548 546 Q HA 0.331 4.662 4.340 -0.016 0.000 0.230 546 Q C 1.716 177.762 176.000 0.076 0.000 0.899 546 Q CA 0.648 56.493 55.803 0.069 0.000 0.936 546 Q CB -0.157 28.602 28.738 0.036 0.000 1.114 546 Q HN 0.345 nan 8.270 nan 0.000 0.606 547 G N 1.547 110.394 108.800 0.078 0.000 2.661 547 G HA2 0.218 4.169 3.960 -0.016 0.000 0.272 547 G HA3 0.218 4.169 3.960 -0.016 0.000 0.272 547 G C -2.064 172.882 174.900 0.077 0.000 1.296 547 G CA -0.544 44.599 45.100 0.071 0.000 0.998 547 G HN 0.298 nan 8.290 nan 0.000 0.553 548 P HA 0.137 nan 4.420 nan 0.000 0.274 548 P C -0.569 176.769 177.300 0.063 0.000 1.237 548 P CA -0.476 62.661 63.100 0.062 0.000 0.793 548 P CB 0.761 32.490 31.700 0.048 0.000 0.977 549 D N 1.727 122.166 120.400 0.065 0.000 2.479 549 D HA -0.010 4.620 4.640 -0.016 0.000 0.253 549 D C -0.287 176.030 176.300 0.029 0.000 1.278 549 D CA 0.343 54.375 54.000 0.054 0.000 1.145 549 D CB -0.684 40.155 40.800 0.066 0.000 1.118 549 D HN 0.168 nan 8.370 nan 0.000 0.513 550 R N 3.754 124.267 120.500 0.021 0.000 2.312 550 R HA 0.312 4.642 4.340 -0.016 0.000 0.310 550 R C -2.330 173.960 176.300 -0.015 0.000 1.064 550 R CA -1.768 54.336 56.100 0.006 0.000 0.983 550 R CB 1.526 31.834 30.300 0.015 0.000 1.139 550 R HN 0.209 nan 8.270 nan 0.000 0.536 551 P HA -0.090 nan 4.420 nan 0.000 0.265 551 P C -0.990 176.262 177.300 -0.080 0.000 1.193 551 P CA 0.193 63.252 63.100 -0.069 0.000 0.765 551 P CB 0.645 32.306 31.700 -0.065 0.000 0.823 552 Q N 0.474 120.198 119.800 -0.126 0.000 2.413 552 Q HA 0.526 4.857 4.340 -0.016 0.000 0.276 552 Q C -0.799 175.079 176.000 -0.204 0.000 1.099 552 Q CA -1.059 54.660 55.803 -0.141 0.000 0.814 552 Q CB 2.073 30.734 28.738 -0.129 0.000 1.379 552 Q HN 0.312 nan 8.270 nan 0.000 0.436 553 E N 1.076 121.174 120.200 -0.168 0.000 2.229 553 E HA 0.381 4.722 4.350 -0.016 0.000 0.283 553 E C -1.304 175.173 176.600 -0.204 0.000 1.030 553 E CA -0.534 55.757 56.400 -0.182 0.000 0.836 553 E CB 1.348 30.970 29.700 -0.131 0.000 1.068 553 E HN 0.397 nan 8.360 nan 0.000 0.401 554 V N 3.182 122.949 119.914 -0.245 0.000 2.531 554 V HA 0.330 4.441 4.120 -0.016 0.000 0.301 554 V C -0.500 175.516 176.094 -0.130 0.000 1.034 554 V CA -0.753 61.435 62.300 -0.187 0.000 0.865 554 V CB 1.984 33.637 31.823 -0.284 0.000 0.995 554 V HN 0.580 nan 8.190 nan 0.000 0.424 555 S N 4.152 119.811 115.700 -0.069 0.000 2.482 555 S HA 0.869 5.330 4.470 -0.016 0.000 0.303 555 S C -1.137 173.463 174.600 -0.001 0.000 1.091 555 S CA -0.578 57.539 58.200 -0.139 0.000 1.057 555 S CB 1.324 64.448 63.200 -0.127 0.000 1.031 555 S HN 0.766 nan 8.310 nan 0.000 0.485 556 Y N -0.752 119.517 120.300 -0.052 0.000 2.597 556 Y HA 0.854 5.395 4.550 -0.015 0.000 0.340 556 Y C -0.170 175.711 175.900 -0.032 0.000 1.097 556 Y CA -1.106 56.979 58.100 -0.025 0.000 1.037 556 Y CB 0.882 39.344 38.460 0.003 0.000 1.305 556 Y HN 0.628 nan 8.280 nan 0.000 0.463 557 T N -2.697 111.975 114.554 0.197 0.000 2.669 557 T HA 0.370 4.710 4.350 -0.016 0.000 0.283 557 T C -0.982 173.788 174.700 0.116 0.000 1.019 557 T CA -0.527 61.635 62.100 0.103 0.000 1.039 557 T CB 1.162 70.048 68.868 0.030 0.000 1.374 557 T HN 0.775 nan 8.240 nan 0.000 0.523 558 D N 0.765 121.202 120.400 0.062 0.000 2.740 558 D HA -0.120 4.511 4.640 -0.016 0.000 0.231 558 D C -0.363 175.970 176.300 0.055 0.000 1.194 558 D CA 0.912 54.938 54.000 0.043 0.000 0.673 558 D CB -1.564 39.248 40.800 0.019 0.000 0.995 558 D HN 0.661 nan 8.370 nan 0.000 0.411 559 T N 0.904 115.505 114.554 0.078 0.000 2.913 559 T HA 0.403 4.744 4.350 -0.016 0.000 0.297 559 T C 0.721 175.485 174.700 0.107 0.000 1.029 559 T CA -0.181 61.970 62.100 0.085 0.000 1.104 559 T CB 1.208 70.108 68.868 0.054 0.000 0.964 559 T HN 0.332 nan 8.240 nan 0.000 0.532 560 K N 0.388 120.889 120.400 0.168 0.000 2.583 560 K HA 0.477 4.788 4.320 -0.016 0.000 0.260 560 K C -1.536 175.174 176.600 0.183 0.000 0.931 560 K CA -0.999 55.385 56.287 0.161 0.000 0.849 560 K CB 0.667 33.213 32.500 0.077 0.000 1.347 560 K HN 0.223 nan 8.250 nan 0.000 0.425 561 V N 3.910 123.896 119.914 0.120 0.000 2.673 561 V HA 0.047 4.158 4.120 -0.016 0.000 0.303 561 V C 1.097 177.169 176.094 -0.037 0.000 1.046 561 V CA 0.361 62.616 62.300 -0.074 0.000 1.126 561 V CB 0.154 31.892 31.823 -0.143 0.000 0.934 561 V HN 0.888 nan 8.190 nan 0.000 0.487 562 I N 1.223 121.758 120.570 -0.058 0.000 4.442 562 I HA 0.728 4.888 4.170 -0.016 0.000 0.331 562 I C 0.535 176.629 176.117 -0.038 0.000 1.364 562 I CA 0.026 61.326 61.300 -0.000 0.000 1.207 562 I CB 0.767 38.820 38.000 0.089 0.000 1.298 562 I HN 0.639 nan 8.210 nan 0.000 0.463 563 G N 0.455 109.194 108.800 -0.101 0.000 2.576 563 G HA2 0.544 4.494 3.960 -0.016 0.000 0.290 563 G HA3 0.544 4.494 3.960 -0.016 0.000 0.290 563 G C -2.341 172.469 174.900 -0.150 0.000 1.442 563 G CA -0.637 44.396 45.100 -0.111 0.000 0.792 563 G HN 0.191 nan 8.290 nan 0.000 0.491 564 N N -2.116 116.499 118.700 -0.141 0.000 2.927 564 N HA 0.768 5.499 4.740 -0.016 0.000 0.248 564 N C -0.516 174.896 175.510 -0.164 0.000 1.443 564 N CA 0.062 53.027 53.050 -0.143 0.000 0.870 564 N CB 2.519 40.932 38.487 -0.123 0.000 1.444 564 N HN 1.203 nan 8.380 nan 0.000 0.519 565 G N -1.197 107.503 108.800 -0.167 0.000 2.519 565 G HA2 0.241 4.191 3.960 -0.016 0.000 0.292 565 G HA3 0.241 4.191 3.960 -0.016 0.000 0.292 565 G C 0.052 174.822 174.900 -0.217 0.000 1.507 565 G CA -0.213 44.725 45.100 -0.270 0.000 0.806 565 G HN 0.566 nan 8.290 nan 0.000 0.523 566 S N -0.475 115.048 115.700 -0.295 0.000 2.465 566 S HA -0.048 4.413 4.470 -0.016 0.000 0.241 566 S C 1.603 176.322 174.600 0.199 0.000 1.000 566 S CA 1.377 59.543 58.200 -0.057 0.000 0.964 566 S CB -0.466 62.730 63.200 -0.008 0.000 0.763 566 S HN 0.487 nan 8.310 nan 0.000 0.512 567 F N 1.699 121.657 119.950 0.013 0.000 2.262 567 F HA 0.409 4.926 4.527 -0.016 0.000 0.292 567 F C 1.805 177.634 175.800 0.049 0.000 1.081 567 F CA -0.198 57.819 58.000 0.028 0.000 1.355 567 F CB -0.075 38.936 39.000 0.019 0.000 1.069 567 F HN 0.490 nan 8.300 nan 0.000 0.506 568 G N -0.261 108.646 108.800 0.178 0.000 2.588 568 G HA2 0.502 4.452 3.960 -0.016 0.000 0.281 568 G HA3 0.502 4.452 3.960 -0.016 0.000 0.281 568 G C -1.976 172.930 174.900 0.009 0.000 1.223 568 G CA -0.458 44.718 45.100 0.127 0.000 0.871 568 G HN -0.200 nan 8.290 nan 0.000 0.492 569 V N -0.273 119.622 119.914 -0.032 0.000 2.841 569 V HA 0.650 4.760 4.120 -0.016 0.000 0.310 569 V C -0.603 175.334 176.094 -0.262 0.000 1.090 569 V CA -0.690 61.483 62.300 -0.211 0.000 0.930 569 V CB 1.871 33.472 31.823 -0.370 0.000 1.014 569 V HN 0.638 nan 8.190 nan 0.000 0.425 570 V N 4.258 123.994 119.914 -0.298 0.000 2.384 570 V HA 0.530 4.641 4.120 -0.016 0.000 0.287 570 V C -0.993 174.953 176.094 -0.246 0.000 1.020 570 V CA -0.637 61.562 62.300 -0.169 0.000 0.850 570 V CB 1.217 33.000 31.823 -0.067 0.000 0.987 570 V HN 0.754 nan 8.190 nan 0.000 0.436 571 Y N 2.182 122.486 120.300 0.007 0.000 2.496 571 Y HA 0.578 5.118 4.550 -0.015 0.000 0.331 571 Y C 0.340 176.242 175.900 0.004 0.000 1.140 571 Y CA -0.660 57.442 58.100 0.003 0.000 1.166 571 Y CB 1.374 39.827 38.460 -0.010 0.000 1.249 571 Y HN 0.524 nan 8.280 nan 0.000 0.479 572 Q N 1.350 121.250 119.800 0.166 0.000 2.266 572 Q HA 0.831 5.162 4.340 -0.016 0.000 0.261 572 Q C -1.605 174.394 176.000 -0.003 0.000 0.985 572 Q CA -0.851 54.972 55.803 0.033 0.000 0.873 572 Q CB 1.760 30.451 28.738 -0.078 0.000 1.306 572 Q HN 0.851 nan 8.270 nan 0.000 0.447 573 A N 3.201 125.981 122.820 -0.068 0.000 2.606 573 A HA 0.537 4.848 4.320 -0.016 0.000 0.293 573 A C -1.775 175.788 177.584 -0.035 0.000 1.082 573 A CA -0.766 51.241 52.037 -0.050 0.000 0.685 573 A CB 1.939 20.824 19.000 -0.192 0.000 1.284 573 A HN 0.648 nan 8.150 nan 0.000 0.408 574 K N 1.981 122.401 120.400 0.034 0.000 2.235 574 K HA 0.561 4.872 4.320 -0.016 0.000 0.266 574 K C -1.089 175.573 176.600 0.103 0.000 0.980 574 K CA -0.514 55.794 56.287 0.035 0.000 0.849 574 K CB 0.756 33.265 32.500 0.015 0.000 1.098 574 K HN 0.714 nan 8.250 nan 0.000 0.445 575 L N 4.638 125.917 121.223 0.094 0.000 2.418 575 L HA 0.005 4.335 4.340 -0.016 0.000 0.274 575 L C 1.611 178.528 176.870 0.078 0.000 1.135 575 L CA -0.670 54.242 54.840 0.121 0.000 0.870 575 L CB 0.609 42.737 42.059 0.115 0.000 1.154 575 L HN 0.915 nan 8.230 nan 0.000 0.462 576 C N 1.878 121.219 119.300 0.068 0.000 2.391 576 C HA -0.195 4.256 4.460 -0.016 0.000 0.276 576 C C 2.145 177.147 174.990 0.019 0.000 1.217 576 C CA 0.915 59.949 59.018 0.028 0.000 1.766 576 C CB -0.596 27.143 27.740 -0.002 0.000 2.046 576 C HN 0.870 nan 8.230 nan 0.000 0.475 577 D N -0.031 120.384 120.400 0.025 0.000 2.320 577 D HA -0.036 4.595 4.640 -0.016 0.000 0.228 577 D C 2.340 178.655 176.300 0.025 0.000 0.978 577 D CA 1.664 55.675 54.000 0.019 0.000 0.905 577 D CB -0.602 40.207 40.800 0.015 0.000 1.051 577 D HN 0.563 nan 8.370 nan 0.000 0.471 578 S N -0.120 115.601 115.700 0.036 0.000 2.419 578 S HA 0.017 4.478 4.470 -0.016 0.000 0.233 578 S C 1.912 176.530 174.600 0.031 0.000 1.016 578 S CA 1.528 59.749 58.200 0.036 0.000 0.974 578 S CB -0.178 63.051 63.200 0.047 0.000 0.786 578 S HN 0.381 nan 8.310 nan 0.000 0.492 579 G N 0.718 109.537 108.800 0.033 0.000 2.179 579 G HA2 -0.300 3.650 3.960 -0.016 0.000 0.260 579 G HA3 -0.300 3.650 3.960 -0.016 0.000 0.260 579 G C -0.119 174.795 174.900 0.023 0.000 0.977 579 G CA 0.346 45.461 45.100 0.025 0.000 0.641 579 G HN 0.652 nan 8.290 nan 0.000 0.533 580 E N -0.111 120.110 120.200 0.035 0.000 2.413 580 E HA 0.422 4.763 4.350 -0.016 0.000 0.263 580 E C 0.699 177.314 176.600 0.024 0.000 1.015 580 E CA -0.213 56.209 56.400 0.037 0.000 0.916 580 E CB 0.334 30.064 29.700 0.051 0.000 0.947 580 E HN 0.374 nan 8.360 nan 0.000 0.440 581 L N 3.708 124.936 121.223 0.007 0.000 2.357 581 L HA 0.450 4.780 4.340 -0.016 0.000 0.273 581 L C -0.191 176.698 176.870 0.031 0.000 1.080 581 L CA -0.608 54.195 54.840 -0.063 0.000 0.803 581 L CB 1.244 43.157 42.059 -0.244 0.000 1.174 581 L HN 0.368 nan 8.230 nan 0.000 0.443 582 V N -0.429 119.495 119.914 0.016 0.000 3.181 582 V HA 0.951 5.062 4.120 -0.016 0.000 0.308 582 V C -0.786 175.375 176.094 0.111 0.000 1.214 582 V CA -0.866 61.491 62.300 0.095 0.000 1.053 582 V CB 1.747 33.601 31.823 0.053 0.000 1.069 582 V HN 0.789 nan 8.190 nan 0.000 0.441 583 A N 1.595 124.501 122.820 0.144 0.000 2.350 583 A HA 0.940 5.251 4.320 -0.016 0.000 0.324 583 A C -0.785 176.850 177.584 0.084 0.000 1.118 583 A CA -0.732 51.394 52.037 0.148 0.000 0.783 583 A CB 1.119 20.223 19.000 0.173 0.000 1.236 583 A HN 0.953 nan 8.150 nan 0.000 0.457 584 I N 1.932 122.560 120.570 0.096 0.000 2.420 584 I HA 0.281 4.442 4.170 -0.016 0.000 0.282 584 I C -0.013 176.182 176.117 0.129 0.000 1.019 584 I CA -0.358 60.992 61.300 0.083 0.000 1.130 584 I CB 1.748 39.770 38.000 0.037 0.000 1.262 584 I HN 0.685 nan 8.210 nan 0.000 0.454 585 K N 7.128 127.568 120.400 0.067 0.000 2.284 585 K HA 0.264 4.575 4.320 -0.016 0.000 0.287 585 K C -0.385 176.252 176.600 0.062 0.000 1.081 585 K CA -0.491 55.833 56.287 0.061 0.000 0.910 585 K CB 0.729 33.255 32.500 0.043 0.000 1.088 585 K HN 0.432 nan 8.250 nan 0.000 0.478 586 K N 4.024 124.496 120.400 0.121 0.000 2.263 586 K HA 0.275 4.585 4.320 -0.016 0.000 0.272 586 K C -1.415 175.308 176.600 0.205 0.000 1.033 586 K CA -0.678 55.700 56.287 0.151 0.000 0.884 586 K CB 1.221 33.855 32.500 0.224 0.000 1.107 586 K HN 0.320 nan 8.250 nan 0.000 0.460 587 V N 5.291 125.340 119.914 0.225 0.000 2.735 587 V HA 0.272 4.383 4.120 -0.016 0.000 0.310 587 V C -0.595 175.624 176.094 0.208 0.000 1.061 587 V CA -1.139 61.296 62.300 0.225 0.000 0.913 587 V CB 1.819 33.720 31.823 0.130 0.000 1.005 587 V HN 0.732 nan 8.190 nan 0.000 0.428 588 L N 3.795 125.069 121.223 0.086 0.000 2.462 588 L HA 0.305 4.636 4.340 -0.016 0.000 0.272 588 L C 0.121 176.920 176.870 -0.117 0.000 1.166 588 L CA 0.582 55.266 54.840 -0.260 0.000 0.880 588 L CB 0.805 42.712 42.059 -0.253 0.000 1.142 588 L HN 0.758 nan 8.230 nan 0.000 0.473 589 Q N 3.492 123.220 119.800 -0.119 0.000 2.278 589 Q HA 0.232 4.562 4.340 -0.016 0.000 0.257 589 Q C -1.124 174.846 176.000 -0.050 0.000 0.928 589 Q CA -0.314 55.488 55.803 -0.001 0.000 0.932 589 Q CB 1.207 30.038 28.738 0.155 0.000 1.221 589 Q HN 0.546 nan 8.270 nan 0.000 0.434 590 D N 2.883 123.263 120.400 -0.033 0.000 2.325 590 D HA 0.099 4.730 4.640 -0.016 0.000 0.251 590 D C -0.062 176.157 176.300 -0.135 0.000 1.196 590 D CA -0.080 53.869 54.000 -0.086 0.000 0.866 590 D CB 0.990 41.765 40.800 -0.042 0.000 1.101 590 D HN 0.436 nan 8.370 nan 0.000 0.476 591 K N 2.385 122.679 120.400 -0.176 0.000 2.442 591 K HA -0.106 4.205 4.320 -0.016 0.000 0.198 591 K C 1.602 178.040 176.600 -0.270 0.000 1.044 591 K CA 0.444 56.606 56.287 -0.208 0.000 0.948 591 K CB 0.147 32.526 32.500 -0.203 0.000 0.762 591 K HN 0.147 nan 8.250 nan 0.000 0.472 592 R N 0.264 120.522 120.500 -0.403 0.000 2.064 592 R HA 0.020 4.351 4.340 -0.016 0.000 0.228 592 R C -0.027 175.868 176.300 -0.675 0.000 1.144 592 R CA 1.529 57.203 56.100 -0.710 0.000 0.932 592 R CB -0.055 29.496 30.300 -1.248 0.000 0.833 592 R HN 0.090 nan 8.270 nan 0.000 0.429 593 F N -0.794 119.127 119.950 -0.049 0.000 2.712 593 F HA 0.525 5.042 4.527 -0.016 0.000 0.367 593 F C 0.227 176.005 175.800 -0.037 0.000 1.132 593 F CA -1.401 56.573 58.000 -0.042 0.000 1.066 593 F CB 0.692 39.669 39.000 -0.038 0.000 1.416 593 F HN -0.380 nan 8.300 nan 0.000 0.515 594 K N 0.331 120.853 120.400 0.203 0.000 2.154 594 K HA 0.205 4.515 4.320 -0.016 0.000 0.264 594 K C -0.893 175.759 176.600 0.086 0.000 1.008 594 K CA -0.723 55.626 56.287 0.104 0.000 0.937 594 K CB 0.752 33.289 32.500 0.061 0.000 1.002 594 K HN 0.511 nan 8.250 nan 0.000 0.469 595 N N 1.567 120.298 118.700 0.051 0.000 2.405 595 N HA -0.021 4.710 4.740 -0.016 0.000 0.260 595 N C 0.917 176.408 175.510 -0.032 0.000 1.152 595 N CA 0.028 53.085 53.050 0.012 0.000 0.948 595 N CB 0.656 39.142 38.487 -0.003 0.000 1.111 595 N HN 0.442 nan 8.380 nan 0.000 0.485 596 R N 2.818 123.296 120.500 -0.037 0.000 2.096 596 R HA -0.177 4.153 4.340 -0.016 0.000 0.235 596 R C 1.525 177.794 176.300 -0.053 0.000 1.127 596 R CA 1.548 57.617 56.100 -0.052 0.000 0.968 596 R CB 0.013 30.276 30.300 -0.061 0.000 0.861 596 R HN 0.770 nan 8.270 nan 0.000 0.440 597 E N 0.197 120.373 120.200 -0.039 0.000 2.051 597 E HA -0.234 4.107 4.350 -0.016 0.000 0.192 597 E C 1.964 178.518 176.600 -0.076 0.000 0.991 597 E CA 1.342 57.734 56.400 -0.014 0.000 0.799 597 E CB -0.111 29.599 29.700 0.017 0.000 0.748 597 E HN 0.269 nan 8.360 nan 0.000 0.449 598 L N 1.136 122.285 121.223 -0.123 0.000 1.994 598 L HA -0.220 4.110 4.340 -0.016 0.000 0.208 598 L C 2.204 178.938 176.870 -0.227 0.000 1.071 598 L CA 1.793 56.495 54.840 -0.229 0.000 0.745 598 L CB -0.607 41.252 42.059 -0.333 0.000 0.892 598 L HN 0.127 nan 8.230 nan 0.000 0.431 599 Q N -0.134 119.565 119.800 -0.168 0.000 2.152 599 Q HA -0.175 4.155 4.340 -0.016 0.000 0.206 599 Q C 2.349 178.256 176.000 -0.154 0.000 0.985 599 Q CA 2.206 57.925 55.803 -0.139 0.000 0.863 599 Q CB -0.533 28.150 28.738 -0.091 0.000 0.904 599 Q HN 0.631 nan 8.270 nan 0.000 0.422 600 I N -0.358 120.117 120.570 -0.158 0.000 2.235 600 I HA -0.194 3.966 4.170 -0.016 0.000 0.241 600 I C 2.182 178.118 176.117 -0.302 0.000 1.085 600 I CA 0.631 61.807 61.300 -0.207 0.000 1.378 600 I CB -0.211 37.701 38.000 -0.148 0.000 1.076 600 I HN 0.169 nan 8.210 nan 0.000 0.415 601 M N 0.178 119.595 119.600 -0.304 0.000 2.195 601 M HA -0.231 4.239 4.480 -0.016 0.000 0.260 601 M C 2.350 178.512 176.300 -0.229 0.000 1.066 601 M CA 1.774 56.876 55.300 -0.331 0.000 1.089 601 M CB -1.025 31.445 32.600 -0.217 0.000 1.377 601 M HN 0.235 nan 8.290 nan 0.000 0.411 602 R N 0.797 121.183 120.500 -0.190 0.000 2.148 602 R HA -0.131 4.200 4.340 -0.016 0.000 0.227 602 R C 1.923 178.157 176.300 -0.110 0.000 1.103 602 R CA 1.246 57.274 56.100 -0.120 0.000 0.983 602 R CB -0.222 30.013 30.300 -0.109 0.000 0.874 602 R HN 0.520 nan 8.270 nan 0.000 0.451 603 K N 0.175 120.468 120.400 -0.177 0.000 2.374 603 K HA 0.143 4.453 4.320 -0.016 0.000 0.196 603 K C 0.077 176.540 176.600 -0.229 0.000 1.023 603 K CA 0.097 56.262 56.287 -0.203 0.000 1.103 603 K CB 0.353 32.682 32.500 -0.285 0.000 0.848 603 K HN 0.036 nan 8.250 nan 0.000 0.528 604 L N 1.763 122.880 121.223 -0.177 0.000 2.307 604 L HA 0.344 4.675 4.340 -0.016 0.000 0.282 604 L C -0.904 175.992 176.870 0.043 0.000 1.051 604 L CA -0.700 54.126 54.840 -0.024 0.000 0.804 604 L CB 1.096 43.082 42.059 -0.121 0.000 1.197 604 L HN 0.082 nan 8.230 nan 0.000 0.431 605 D N 1.931 122.411 120.400 0.133 0.000 2.319 605 D HA 0.266 4.896 4.640 -0.016 0.000 0.237 605 D C -1.292 174.884 176.300 -0.206 0.000 1.353 605 D CA -0.171 53.823 54.000 -0.010 0.000 0.992 605 D CB 0.643 41.467 40.800 0.039 0.000 1.368 605 D HN 0.461 nan 8.370 nan 0.000 0.564 606 H N 2.062 120.915 119.070 -0.362 0.000 3.046 606 H HA 0.185 4.732 4.556 -0.015 0.000 0.363 606 H C 1.139 176.316 175.328 -0.252 0.000 1.203 606 H CA -0.502 55.262 56.048 -0.475 0.000 1.169 606 H CB 1.715 30.996 29.762 -0.802 0.000 1.851 606 H HN 0.473 nan 8.280 nan 0.000 0.546 607 C N 2.153 121.153 119.300 -0.499 0.000 2.449 607 C HA 0.131 4.581 4.460 -0.016 0.000 0.283 607 C C 0.932 175.886 174.990 -0.060 0.000 1.453 607 C CA 0.110 58.976 59.018 -0.255 0.000 1.779 607 C CB -0.787 26.760 27.740 -0.321 0.000 1.779 607 C HN 0.513 nan 8.230 nan 0.000 0.546 608 N N 0.896 119.720 118.700 0.207 0.000 2.275 608 N HA 0.425 5.155 4.740 -0.016 0.000 0.236 608 N C -0.497 175.080 175.510 0.112 0.000 1.154 608 N CA 0.194 53.337 53.050 0.155 0.000 0.866 608 N CB 0.589 39.169 38.487 0.155 0.000 1.093 608 N HN 0.601 nan 8.380 nan 0.000 0.515 609 I N 0.492 121.132 120.570 0.117 0.000 2.534 609 I HA 0.177 4.338 4.170 -0.016 0.000 0.288 609 I C -0.016 176.148 176.117 0.079 0.000 1.077 609 I CA -0.963 60.412 61.300 0.126 0.000 1.051 609 I CB 3.014 41.100 38.000 0.144 0.000 1.234 609 I HN -0.297 nan 8.210 nan 0.000 0.425 610 V N 6.959 126.931 119.914 0.097 0.000 2.694 610 V HA 0.040 4.150 4.120 -0.016 0.000 0.306 610 V C 0.573 176.682 176.094 0.025 0.000 1.054 610 V CA 0.328 62.657 62.300 0.047 0.000 1.161 610 V CB 0.808 32.663 31.823 0.053 0.000 0.916 610 V HN 0.768 nan 8.190 nan 0.000 0.490 611 R N 5.104 125.598 120.500 -0.010 0.000 2.390 611 R HA 0.392 4.722 4.340 -0.016 0.000 0.291 611 R C -0.725 175.549 176.300 -0.044 0.000 1.070 611 R CA -0.764 55.316 56.100 -0.034 0.000 1.014 611 R CB 0.952 31.224 30.300 -0.046 0.000 1.007 611 R HN 0.677 nan 8.270 nan 0.000 0.466 612 L N 5.681 126.874 121.223 -0.050 0.000 2.268 612 L HA 0.276 4.607 4.340 -0.016 0.000 0.289 612 L C 0.937 177.754 176.870 -0.088 0.000 1.064 612 L CA 0.210 55.023 54.840 -0.045 0.000 0.824 612 L CB 0.817 42.863 42.059 -0.023 0.000 1.202 612 L HN 0.733 nan 8.230 nan 0.000 0.433 613 R N 4.147 124.514 120.500 -0.222 0.000 2.062 613 R HA 0.062 4.392 4.340 -0.016 0.000 0.231 613 R C -0.520 175.487 176.300 -0.489 0.000 1.136 613 R CA 1.839 57.629 56.100 -0.517 0.000 0.948 613 R CB -0.106 29.619 30.300 -0.957 0.000 0.845 613 R HN 0.745 nan 8.270 nan 0.000 0.430 614 Y N -2.645 117.744 120.300 0.149 0.000 2.788 614 Y HA 0.447 4.987 4.550 -0.016 0.000 0.335 614 Y C -0.951 175.112 175.900 0.272 0.000 1.287 614 Y CA -2.046 56.159 58.100 0.176 0.000 1.068 614 Y CB 0.824 39.328 38.460 0.075 0.000 1.340 614 Y HN -0.069 nan 8.280 nan 0.000 0.449 615 F N 0.469 120.600 119.950 0.302 0.000 2.626 615 F HA 0.933 5.451 4.527 -0.015 0.000 0.311 615 F C -1.587 174.312 175.800 0.164 0.000 1.088 615 F CA -1.990 56.069 58.000 0.097 0.000 0.949 615 F CB 2.030 40.994 39.000 -0.061 0.000 1.322 615 F HN 0.577 nan 8.300 nan 0.000 0.461 616 F N -0.628 119.339 119.950 0.028 0.000 2.693 616 F HA 0.751 5.269 4.527 -0.015 0.000 0.309 616 F C -2.361 173.389 175.800 -0.084 0.000 1.129 616 F CA -1.917 56.059 58.000 -0.041 0.000 0.948 616 F CB 1.082 40.084 39.000 0.005 0.000 1.315 616 F HN 0.541 nan 8.300 nan 0.000 0.447 617 Y N 1.128 121.656 120.300 0.381 0.000 2.387 617 Y HA 0.661 5.201 4.550 -0.016 0.000 0.330 617 Y C 0.154 176.287 175.900 0.388 0.000 1.133 617 Y CA -0.524 57.755 58.100 0.299 0.000 1.152 617 Y CB 2.188 40.820 38.460 0.286 0.000 1.215 617 Y HN 0.786 nan 8.280 nan 0.000 0.466 618 S N -0.144 115.837 115.700 0.469 0.000 2.547 618 S HA 0.536 4.997 4.470 -0.016 0.000 0.281 618 S C -1.097 173.722 174.600 0.366 0.000 1.118 618 S CA -1.129 57.309 58.200 0.396 0.000 0.947 618 S CB 1.177 64.600 63.200 0.373 0.000 1.053 618 S HN 0.551 nan 8.310 nan 0.000 0.482 619 S N 2.106 117.975 115.700 0.281 0.000 2.455 619 S HA 0.486 4.947 4.470 -0.016 0.000 0.278 619 S C 0.735 175.492 174.600 0.261 0.000 1.216 619 S CA -0.521 57.832 58.200 0.256 0.000 1.055 619 S CB 0.061 63.368 63.200 0.178 0.000 0.939 619 S HN 1.184 nan 8.310 nan 0.000 0.494 620 G N 2.417 111.455 108.800 0.397 0.000 2.367 620 G HA2 0.151 4.102 3.960 -0.016 0.000 0.282 620 G HA3 0.151 4.102 3.960 -0.016 0.000 0.282 620 G C 0.704 175.735 174.900 0.219 0.000 1.140 620 G CA -0.580 44.751 45.100 0.384 0.000 1.088 620 G HN 0.726 nan 8.290 nan 0.000 0.431 621 E N 2.151 122.429 120.200 0.130 0.000 2.526 621 E HA -0.096 4.245 4.350 -0.016 0.000 0.206 621 E C 1.626 178.282 176.600 0.094 0.000 1.139 621 E CA 0.633 57.089 56.400 0.094 0.000 0.913 621 E CB 0.183 29.919 29.700 0.060 0.000 0.868 621 E HN 0.671 nan 8.360 nan 0.000 0.564 622 K N -0.319 120.158 120.400 0.128 0.000 2.284 622 K HA 0.093 4.404 4.320 -0.016 0.000 0.198 622 K C 1.165 177.823 176.600 0.096 0.000 1.048 622 K CA 0.478 56.833 56.287 0.114 0.000 0.987 622 K CB 0.756 33.345 32.500 0.149 0.000 0.800 622 K HN -0.109 nan 8.250 nan 0.000 0.486 623 K N -0.417 120.045 120.400 0.103 0.000 0.000 623 K HA -0.047 4.264 4.320 -0.016 0.000 0.000 623 K C -1.482 175.161 176.600 0.071 0.000 0.000 623 K CA 0.165 56.495 56.287 0.072 0.000 0.000 623 K CB 0.292 32.825 32.500 0.056 0.000 0.000 623 K HN -0.032 nan 8.250 nan 0.000 0.000 624 D N 1.609 122.036 120.400 0.044 0.000 2.400 624 D HA -0.017 4.614 4.640 -0.016 0.000 0.243 624 D C -0.385 175.926 176.300 0.019 0.000 1.184 624 D CA -0.005 54.016 54.000 0.035 0.000 0.853 624 D CB -0.408 40.401 40.800 0.014 0.000 0.944 624 D HN 0.402 nan 8.370 nan 0.000 0.501 625 E N -0.008 120.211 120.200 0.032 0.000 2.259 625 E HA 0.365 4.705 4.350 -0.016 0.000 0.281 625 E C -0.594 176.003 176.600 -0.004 0.000 1.027 625 E CA -0.940 55.439 56.400 -0.035 0.000 0.838 625 E CB 1.822 31.485 29.700 -0.062 0.000 1.066 625 E HN -0.109 nan 8.360 nan 0.000 0.401 626 V N 3.504 123.377 119.914 -0.068 0.000 2.547 626 V HA 0.295 4.406 4.120 -0.016 0.000 0.299 626 V C -0.906 175.167 176.094 -0.035 0.000 1.040 626 V CA -0.838 61.502 62.300 0.067 0.000 0.913 626 V CB 0.383 32.262 31.823 0.093 0.000 0.992 626 V HN 0.605 nan 8.190 nan 0.000 0.449 627 Y N 3.329 123.750 120.300 0.202 0.000 2.393 627 Y HA 0.641 5.181 4.550 -0.016 0.000 0.341 627 Y C -0.171 175.803 175.900 0.124 0.000 0.988 627 Y CA -0.755 57.435 58.100 0.150 0.000 1.078 627 Y CB 1.964 40.491 38.460 0.111 0.000 1.203 627 Y HN 0.586 nan 8.280 nan 0.000 0.453 628 L N 4.921 126.235 121.223 0.152 0.000 2.275 628 L HA 0.479 4.810 4.340 -0.016 0.000 0.288 628 L C -0.940 175.818 176.870 -0.187 0.000 1.046 628 L CA -0.276 54.465 54.840 -0.166 0.000 0.805 628 L CB 0.502 42.483 42.059 -0.130 0.000 1.193 628 L HN 0.577 nan 8.230 nan 0.000 0.426 629 N N 6.678 125.110 118.700 -0.446 0.000 2.443 629 N HA 0.370 5.101 4.740 -0.016 0.000 0.269 629 N C -1.364 173.921 175.510 -0.374 0.000 0.985 629 N CA -0.436 52.294 53.050 -0.533 0.000 0.921 629 N CB 1.818 39.538 38.487 -1.279 0.000 1.195 629 N HN 0.551 nan 8.380 nan 0.000 0.492 630 L N 2.255 123.392 121.223 -0.142 0.000 2.257 630 L HA 0.414 4.745 4.340 -0.016 0.000 0.290 630 L C 0.014 176.899 176.870 0.024 0.000 1.044 630 L CA -0.936 53.893 54.840 -0.017 0.000 0.810 630 L CB 1.328 43.380 42.059 -0.012 0.000 1.193 630 L HN 0.096 nan 8.230 nan 0.000 0.425 631 V N 5.632 125.607 119.914 0.100 0.000 2.368 631 V HA 0.353 4.464 4.120 -0.016 0.000 0.266 631 V C 0.327 176.416 176.094 -0.008 0.000 1.045 631 V CA -0.204 62.155 62.300 0.098 0.000 0.899 631 V CB 0.930 32.919 31.823 0.276 0.000 1.006 631 V HN 0.528 nan 8.190 nan 0.000 0.470 632 L N 2.902 124.130 121.223 0.008 0.000 2.313 632 L HA 0.662 4.992 4.340 -0.016 0.000 0.268 632 L C -0.127 176.747 176.870 0.008 0.000 1.010 632 L CA -1.125 53.711 54.840 -0.006 0.000 0.814 632 L CB 1.255 43.327 42.059 0.022 0.000 1.304 632 L HN 0.351 nan 8.230 nan 0.000 0.441 633 D N 0.109 120.506 120.400 -0.004 0.000 2.414 633 D HA 0.057 4.687 4.640 -0.016 0.000 0.242 633 D C -0.829 175.508 176.300 0.062 0.000 1.129 633 D CA 0.303 54.315 54.000 0.021 0.000 0.885 633 D CB 0.642 41.438 40.800 -0.006 0.000 1.198 633 D HN 0.286 nan 8.370 nan 0.000 0.437 634 Y N 1.923 122.215 120.300 -0.013 0.000 2.316 634 Y HA 0.385 4.926 4.550 -0.016 0.000 0.331 634 Y C -0.822 175.073 175.900 -0.009 0.000 1.083 634 Y CA -0.405 57.691 58.100 -0.007 0.000 1.206 634 Y CB 0.697 39.157 38.460 0.001 0.000 1.195 634 Y HN 0.049 nan 8.280 nan 0.000 0.497 635 V N 9.110 128.568 119.914 -0.759 0.000 2.487 635 V HA 0.271 4.382 4.120 -0.016 0.000 0.298 635 V C -1.665 173.895 176.094 -0.891 0.000 1.028 635 V CA -1.527 60.429 62.300 -0.575 0.000 0.860 635 V CB 1.695 33.339 31.823 -0.300 0.000 0.991 635 V HN 0.782 nan 8.190 nan 0.000 0.427 636 P HA -0.009 nan 4.420 nan 0.000 0.218 636 P C 0.254 177.467 177.300 -0.145 0.000 1.149 636 P CA 1.214 64.150 63.100 -0.274 0.000 0.817 636 P CB 0.877 32.572 31.700 -0.008 0.000 0.785 637 E N -0.767 119.342 120.200 -0.152 0.000 2.404 637 E HA 0.458 4.798 4.350 -0.016 0.000 0.264 637 E C -0.204 176.315 176.600 -0.135 0.000 0.946 637 E CA -0.326 56.014 56.400 -0.101 0.000 0.806 637 E CB 2.084 31.744 29.700 -0.066 0.000 1.334 637 E HN 0.005 nan 8.360 nan 0.000 0.429 638 T N -3.409 111.081 114.554 -0.106 0.000 2.903 638 T HA 0.307 4.648 4.350 -0.016 0.000 0.299 638 T C 0.960 175.590 174.700 -0.117 0.000 1.093 638 T CA -0.685 61.347 62.100 -0.113 0.000 1.002 638 T CB 1.090 69.927 68.868 -0.053 0.000 1.127 638 T HN 0.046 nan 8.240 nan 0.000 0.488 639 V N 1.212 121.033 119.914 -0.155 0.000 2.392 639 V HA -0.136 3.974 4.120 -0.016 0.000 0.249 639 V C 2.043 178.109 176.094 -0.047 0.000 1.059 639 V CA 2.108 64.320 62.300 -0.146 0.000 1.051 639 V CB -1.253 30.477 31.823 -0.155 0.000 0.658 639 V HN 0.918 nan 8.190 nan 0.000 0.455 640 Y N 1.228 121.449 120.300 -0.130 0.000 2.097 640 Y HA -0.289 4.251 4.550 -0.016 0.000 0.282 640 Y C 2.750 178.583 175.900 -0.111 0.000 1.152 640 Y CA 2.043 60.084 58.100 -0.099 0.000 1.136 640 Y CB -0.157 38.240 38.460 -0.106 0.000 0.975 640 Y HN 0.089 nan 8.280 nan 0.000 0.498 641 R N -0.696 119.748 120.500 -0.094 0.000 2.075 641 R HA -0.129 4.202 4.340 -0.016 0.000 0.232 641 R C 2.205 178.250 176.300 -0.425 0.000 1.126 641 R CA 1.517 57.437 56.100 -0.301 0.000 0.963 641 R CB -0.616 29.589 30.300 -0.158 0.000 0.858 641 R HN 0.276 nan 8.270 nan 0.000 0.435 642 V N 1.012 120.828 119.914 -0.163 0.000 2.295 642 V HA -0.247 3.864 4.120 -0.016 0.000 0.246 642 V C 2.435 178.593 176.094 0.105 0.000 1.049 642 V CA 2.029 64.353 62.300 0.040 0.000 1.024 642 V CB -0.700 31.166 31.823 0.071 0.000 0.648 642 V HN 0.416 nan 8.190 nan 0.000 0.447 643 A N -0.281 122.531 122.820 -0.013 0.000 1.940 643 A HA -0.270 4.041 4.320 -0.016 0.000 0.219 643 A C 2.409 179.981 177.584 -0.020 0.000 1.176 643 A CA 2.093 54.133 52.037 0.004 0.000 0.631 643 A CB -0.591 18.383 19.000 -0.044 0.000 0.814 643 A HN 0.484 nan 8.150 nan 0.000 0.446 644 R N -1.327 119.047 120.500 -0.210 0.000 2.092 644 R HA -0.139 4.192 4.340 -0.016 0.000 0.231 644 R C 1.952 178.211 176.300 -0.068 0.000 1.119 644 R CA 1.587 57.547 56.100 -0.232 0.000 0.970 644 R CB -0.392 29.626 30.300 -0.470 0.000 0.864 644 R HN 0.794 nan 8.270 nan 0.000 0.440 645 H N -1.667 117.388 119.070 -0.026 0.000 2.353 645 H HA -0.168 4.379 4.556 -0.015 0.000 0.300 645 H C 1.584 176.865 175.328 -0.079 0.000 1.090 645 H CA 1.885 57.896 56.048 -0.061 0.000 1.327 645 H CB 0.018 29.726 29.762 -0.089 0.000 1.383 645 H HN 0.243 nan 8.280 nan 0.000 0.508 646 Y N -0.351 120.002 120.300 0.088 0.000 2.263 646 Y HA -0.180 4.360 4.550 -0.016 0.000 0.292 646 Y C 2.958 178.872 175.900 0.025 0.000 1.130 646 Y CA 1.016 59.144 58.100 0.046 0.000 1.179 646 Y CB -0.208 38.275 38.460 0.038 0.000 0.998 646 Y HN 0.091 nan 8.280 nan 0.000 0.532 647 S N -0.240 115.557 115.700 0.162 0.000 2.356 647 S HA -0.193 4.268 4.470 -0.016 0.000 0.223 647 S C 2.171 176.802 174.600 0.053 0.000 1.032 647 S CA 1.247 59.497 58.200 0.083 0.000 1.005 647 S CB -0.129 63.092 63.200 0.035 0.000 0.867 647 S HN 0.362 nan 8.310 nan 0.000 0.449 648 R N 0.676 121.199 120.500 0.038 0.000 2.080 648 R HA -0.058 4.273 4.340 -0.016 0.000 0.236 648 R C 2.251 178.562 176.300 0.018 0.000 1.137 648 R CA 1.438 57.553 56.100 0.024 0.000 0.943 648 R CB -0.546 29.771 30.300 0.027 0.000 0.846 648 R HN 0.397 nan 8.270 nan 0.000 0.431 649 A N 0.957 123.782 122.820 0.008 0.000 2.264 649 A HA -0.054 4.257 4.320 -0.016 0.000 0.207 649 A C 0.337 177.932 177.584 0.018 0.000 1.196 649 A CA 0.418 52.449 52.037 -0.010 0.000 0.778 649 A CB -0.317 18.643 19.000 -0.065 0.000 0.779 649 A HN 0.346 nan 8.150 nan 0.000 0.483 650 K N -1.133 119.290 120.400 0.038 0.000 3.016 650 K HA -0.212 4.099 4.320 -0.016 0.000 0.262 650 K C -0.298 176.343 176.600 0.069 0.000 1.043 650 K CA 1.289 57.604 56.287 0.048 0.000 0.761 650 K CB -1.232 31.287 32.500 0.031 0.000 1.230 650 K HN 0.858 nan 8.250 nan 0.000 0.485 651 Q N -0.950 118.916 119.800 0.109 0.000 2.418 651 Q HA 0.492 4.822 4.340 -0.016 0.000 0.276 651 Q C -0.229 175.907 176.000 0.225 0.000 1.081 651 Q CA -0.847 55.055 55.803 0.164 0.000 0.864 651 Q CB 2.048 30.904 28.738 0.195 0.000 1.384 651 Q HN -0.005 nan 8.270 nan 0.000 0.467 652 T N 0.707 115.386 114.554 0.209 0.000 2.893 652 T HA 0.391 4.731 4.350 -0.016 0.000 0.291 652 T C -1.199 173.460 174.700 -0.069 0.000 1.028 652 T CA -0.635 61.517 62.100 0.086 0.000 0.995 652 T CB 1.022 69.916 68.868 0.044 0.000 1.051 652 T HN 0.358 nan 8.240 nan 0.000 0.470 653 L N 5.882 126.881 121.223 -0.374 0.000 2.455 653 L HA 0.350 4.680 4.340 -0.016 0.000 0.272 653 L C -2.150 174.604 176.870 -0.193 0.000 1.174 653 L CA -1.061 53.392 54.840 -0.644 0.000 0.869 653 L CB 0.076 41.816 42.059 -0.531 0.000 1.130 653 L HN 0.411 nan 8.230 nan 0.000 0.474 654 P HA -0.038 nan 4.420 nan 0.000 0.264 654 P C 0.915 178.197 177.300 -0.030 0.000 1.183 654 P CA -0.137 62.977 63.100 0.023 0.000 0.763 654 P CB 0.484 32.248 31.700 0.106 0.000 0.807 655 V N 3.573 123.458 119.914 -0.049 0.000 2.453 655 V HA -0.250 3.860 4.120 -0.016 0.000 0.252 655 V C 2.109 178.118 176.094 -0.142 0.000 1.068 655 V CA 1.623 63.895 62.300 -0.047 0.000 1.070 655 V CB -1.068 30.748 31.823 -0.012 0.000 0.664 655 V HN 0.569 nan 8.190 nan 0.000 0.461 656 I N -0.478 119.950 120.570 -0.237 0.000 2.264 656 I HA -0.243 3.918 4.170 -0.016 0.000 0.248 656 I C 2.160 178.012 176.117 -0.441 0.000 1.111 656 I CA 1.725 62.807 61.300 -0.363 0.000 1.382 656 I CB -0.407 37.320 38.000 -0.456 0.000 1.060 656 I HN 0.344 nan 8.210 nan 0.000 0.418 657 Y N -1.012 119.095 120.300 -0.321 0.000 2.263 657 Y HA -0.147 4.394 4.550 -0.016 0.000 0.292 657 Y C 2.499 177.986 175.900 -0.687 0.000 1.130 657 Y CA 1.272 58.988 58.100 -0.640 0.000 1.179 657 Y CB -0.449 37.637 38.460 -0.623 0.000 0.998 657 Y HN -0.034 nan 8.280 nan 0.000 0.532 658 V N 0.391 120.209 119.914 -0.160 0.000 2.332 658 V HA -0.334 3.777 4.120 -0.016 0.000 0.248 658 V C 2.119 178.291 176.094 0.130 0.000 1.055 658 V CA 1.930 64.244 62.300 0.023 0.000 1.038 658 V CB -0.522 31.372 31.823 0.118 0.000 0.651 658 V HN 0.357 nan 8.190 nan 0.000 0.450 659 K N -0.383 120.014 120.400 -0.004 0.000 2.026 659 K HA -0.123 4.188 4.320 -0.016 0.000 0.208 659 K C 2.163 178.884 176.600 0.201 0.000 1.048 659 K CA 1.446 57.742 56.287 0.015 0.000 0.929 659 K CB -0.334 31.954 32.500 -0.352 0.000 0.713 659 K HN 0.322 nan 8.250 nan 0.000 0.439 660 L N -0.026 121.179 121.223 -0.030 0.000 2.017 660 L HA -0.232 4.099 4.340 -0.016 0.000 0.208 660 L C 2.441 179.426 176.870 0.193 0.000 1.073 660 L CA 1.236 56.079 54.840 0.004 0.000 0.745 660 L CB -0.448 41.549 42.059 -0.103 0.000 0.894 660 L HN 0.205 nan 8.230 nan 0.000 0.432 661 Y N -1.302 119.074 120.300 0.126 0.000 2.163 661 Y HA -0.211 4.329 4.550 -0.016 0.000 0.288 661 Y C 2.604 178.533 175.900 0.048 0.000 1.136 661 Y CA 0.716 58.858 58.100 0.070 0.000 1.147 661 Y CB -0.744 37.745 38.460 0.050 0.000 0.987 661 Y HN 0.119 nan 8.280 nan 0.000 0.509 662 M N -1.399 118.384 119.600 0.305 0.000 2.159 662 M HA -0.229 4.241 4.480 -0.016 0.000 0.263 662 M C 2.182 178.563 176.300 0.135 0.000 1.063 662 M CA 1.297 56.722 55.300 0.208 0.000 1.110 662 M CB -1.627 31.267 32.600 0.489 0.000 1.374 662 M HN 0.386 nan 8.290 nan 0.000 0.411 663 Y N 1.432 121.704 120.300 -0.046 0.000 2.145 663 Y HA -0.275 4.266 4.550 -0.015 0.000 0.286 663 Y C 2.414 178.209 175.900 -0.174 0.000 1.145 663 Y CA 2.008 59.814 58.100 -0.490 0.000 1.148 663 Y CB -0.244 37.850 38.460 -0.609 0.000 0.981 663 Y HN 0.316 nan 8.280 nan 0.000 0.507 664 Q N -0.530 119.296 119.800 0.043 0.000 2.124 664 Q HA -0.177 4.154 4.340 -0.016 0.000 0.202 664 Q C 2.164 178.097 176.000 -0.111 0.000 0.977 664 Q CA 1.496 57.288 55.803 -0.018 0.000 0.850 664 Q CB -0.290 28.491 28.738 0.072 0.000 0.901 664 Q HN 0.524 nan 8.270 nan 0.000 0.429 665 L N -0.240 120.892 121.223 -0.153 0.000 2.017 665 L HA -0.117 4.213 4.340 -0.016 0.000 0.208 665 L C 1.773 178.478 176.870 -0.275 0.000 1.073 665 L CA 1.711 56.396 54.840 -0.258 0.000 0.745 665 L CB -0.583 41.253 42.059 -0.371 0.000 0.894 665 L HN 0.131 nan 8.230 nan 0.000 0.432 666 F N -0.329 119.523 119.950 -0.164 0.000 2.216 666 F HA -0.163 4.355 4.527 -0.016 0.000 0.300 666 F C 2.638 178.309 175.800 -0.216 0.000 1.085 666 F CA 0.992 58.886 58.000 -0.177 0.000 1.326 666 F CB -0.227 38.670 39.000 -0.172 0.000 1.027 666 F HN 0.036 nan 8.300 nan 0.000 0.497 667 R N 0.181 120.604 120.500 -0.127 0.000 2.073 667 R HA -0.163 4.168 4.340 -0.016 0.000 0.234 667 R C 2.552 178.738 176.300 -0.190 0.000 1.134 667 R CA 1.751 57.778 56.100 -0.121 0.000 0.952 667 R CB -0.713 29.481 30.300 -0.176 0.000 0.850 667 R HN 0.335 nan 8.270 nan 0.000 0.433 668 S N 0.867 116.414 115.700 -0.255 0.000 2.382 668 S HA -0.111 4.350 4.470 -0.016 0.000 0.228 668 S C 2.075 176.585 174.600 -0.150 0.000 1.027 668 S CA 0.977 58.978 58.200 -0.330 0.000 0.991 668 S CB -0.419 62.677 63.200 -0.173 0.000 0.823 668 S HN 0.242 nan 8.310 nan 0.000 0.469 669 L N 1.100 122.225 121.223 -0.162 0.000 2.109 669 L HA 0.066 4.396 4.340 -0.016 0.000 0.207 669 L C 3.234 179.904 176.870 -0.333 0.000 1.086 669 L CA 1.001 55.651 54.840 -0.315 0.000 0.760 669 L CB -0.901 40.972 42.059 -0.309 0.000 0.910 669 L HN 0.476 nan 8.230 nan 0.000 0.437 670 A N -0.479 122.284 122.820 -0.094 0.000 1.933 670 A HA -0.289 4.022 4.320 -0.016 0.000 0.218 670 A C 2.182 179.809 177.584 0.072 0.000 1.175 670 A CA 1.568 53.618 52.037 0.022 0.000 0.628 670 A CB -0.830 18.229 19.000 0.098 0.000 0.814 670 A HN 0.477 nan 8.150 nan 0.000 0.444 671 Y N 1.205 121.467 120.300 -0.064 0.000 2.133 671 Y HA -0.197 4.343 4.550 -0.016 0.000 0.287 671 Y C 2.176 178.181 175.900 0.175 0.000 1.134 671 Y CA 2.141 60.248 58.100 0.012 0.000 1.133 671 Y CB -0.255 38.122 38.460 -0.138 0.000 0.987 671 Y HN 0.401 nan 8.280 nan 0.000 0.502 672 I N -2.351 118.301 120.570 0.137 0.000 2.394 672 I HA -0.253 3.908 4.170 -0.016 0.000 0.251 672 I C 1.955 178.242 176.117 0.283 0.000 1.136 672 I CA 1.862 63.287 61.300 0.209 0.000 1.425 672 I CB -0.987 37.201 38.000 0.313 0.000 1.079 672 I HN 0.259 nan 8.210 nan 0.000 0.425 673 H N 1.423 120.553 119.070 0.100 0.000 2.457 673 H HA -0.101 4.446 4.556 -0.015 0.000 0.294 673 H C 2.598 177.923 175.328 -0.005 0.000 1.064 673 H CA 1.142 57.233 56.048 0.071 0.000 1.330 673 H CB 0.112 29.920 29.762 0.077 0.000 1.395 673 H HN 0.571 nan 8.280 nan 0.000 0.541 674 S N 0.438 116.148 115.700 0.016 0.000 2.469 674 S HA -0.130 4.331 4.470 -0.016 0.000 0.238 674 S C 1.281 175.664 174.600 -0.362 0.000 0.998 674 S CA 0.861 58.936 58.200 -0.208 0.000 0.957 674 S CB -0.380 62.607 63.200 -0.355 0.000 0.764 674 S HN 0.252 nan 8.310 nan 0.000 0.514 675 F N 1.365 121.266 119.950 -0.081 0.000 2.695 675 F HA 0.451 4.969 4.527 -0.016 0.000 0.303 675 F C 1.938 177.716 175.800 -0.036 0.000 1.091 675 F CA -0.102 57.847 58.000 -0.085 0.000 1.300 675 F CB 0.189 39.104 39.000 -0.143 0.000 1.071 675 F HN 0.360 nan 8.300 nan 0.000 0.578 676 G N 1.107 109.982 108.800 0.124 0.000 2.159 676 G HA2 -0.310 3.640 3.960 -0.016 0.000 0.256 676 G HA3 -0.310 3.640 3.960 -0.016 0.000 0.256 676 G C 0.254 175.207 174.900 0.088 0.000 0.977 676 G CA -0.116 45.027 45.100 0.072 0.000 0.652 676 G HN 0.289 nan 8.290 nan 0.000 0.531 677 I N 0.889 121.557 120.570 0.164 0.000 2.371 677 I HA 0.395 4.556 4.170 -0.016 0.000 0.290 677 I C 0.847 177.113 176.117 0.248 0.000 1.028 677 I CA -0.679 60.723 61.300 0.170 0.000 1.345 677 I CB 1.283 39.384 38.000 0.168 0.000 1.407 677 I HN 0.219 nan 8.210 nan 0.000 0.501 678 C N 6.404 125.815 119.300 0.185 0.000 2.329 678 C HA 0.289 4.740 4.460 -0.016 0.000 0.329 678 C C 1.648 176.788 174.990 0.250 0.000 1.275 678 C CA -0.333 58.820 59.018 0.224 0.000 1.726 678 C CB 0.210 28.032 27.740 0.137 0.000 2.291 678 C HN 0.959 nan 8.230 nan 0.000 0.514 679 H N 3.296 122.484 119.070 0.197 0.000 2.326 679 H HA 0.040 4.586 4.556 -0.016 0.000 0.301 679 H C 1.611 176.959 175.328 0.034 0.000 1.081 679 H CA 2.381 58.471 56.048 0.070 0.000 1.334 679 H CB 0.079 29.820 29.762 -0.034 0.000 1.385 679 H HN 0.832 nan 8.280 nan 0.000 0.504 680 R N -1.059 119.574 120.500 0.220 0.000 3.994 680 R HA -0.195 4.135 4.340 -0.016 0.000 0.403 680 R C -0.579 175.803 176.300 0.136 0.000 1.126 680 R CA 1.064 57.238 56.100 0.123 0.000 1.143 680 R CB -1.972 28.365 30.300 0.061 0.000 1.695 680 R HN 0.464 nan 8.270 nan 0.000 0.555 681 D N 0.120 120.719 120.400 0.332 0.000 3.007 681 D HA 0.181 4.812 4.640 -0.016 0.000 0.363 681 D C -0.473 175.912 176.300 0.141 0.000 1.474 681 D CA -0.306 53.828 54.000 0.224 0.000 0.767 681 D CB 0.348 41.218 40.800 0.117 0.000 1.227 681 D HN 0.028 nan 8.370 nan 0.000 0.471 682 I N 2.541 123.113 120.570 0.004 0.000 2.517 682 I HA 0.182 4.343 4.170 -0.016 0.000 0.285 682 I C 0.644 176.588 176.117 -0.289 0.000 1.106 682 I CA 0.455 61.600 61.300 -0.258 0.000 1.402 682 I CB -0.102 37.782 38.000 -0.194 0.000 1.399 682 I HN 0.237 nan 8.210 nan 0.000 0.535 683 K N 6.307 126.452 120.400 -0.425 0.000 2.597 683 K HA 0.462 4.772 4.320 -0.016 0.000 0.282 683 K C -2.923 173.391 176.600 -0.477 0.000 0.975 683 K CA -1.284 54.570 56.287 -0.722 0.000 0.867 683 K CB 1.383 33.492 32.500 -0.651 0.000 1.465 683 K HN -0.094 nan 8.250 nan 0.000 0.417 684 P HA -0.207 nan 4.420 nan 0.000 0.217 684 P C 0.833 178.064 177.300 -0.115 0.000 1.151 684 P CA 1.465 64.468 63.100 -0.162 0.000 0.849 684 P CB 0.154 31.873 31.700 0.032 0.000 0.787 685 Q N -1.619 118.077 119.800 -0.175 0.000 2.364 685 Q HA -0.045 4.286 4.340 -0.016 0.000 0.207 685 Q C 0.922 176.809 176.000 -0.188 0.000 0.970 685 Q CA 0.701 56.379 55.803 -0.208 0.000 0.888 685 Q CB -0.358 28.163 28.738 -0.361 0.000 0.951 685 Q HN 0.251 nan 8.270 nan 0.000 0.469 686 N N -0.288 118.289 118.700 -0.205 0.000 2.235 686 N HA 0.140 4.871 4.740 -0.016 0.000 0.209 686 N C -0.902 174.483 175.510 -0.209 0.000 1.122 686 N CA 0.256 53.193 53.050 -0.189 0.000 0.845 686 N CB 0.695 39.072 38.487 -0.184 0.000 1.004 686 N HN 0.135 nan 8.380 nan 0.000 0.499 687 L N 1.493 122.595 121.223 -0.202 0.000 2.324 687 L HA 0.445 4.775 4.340 -0.016 0.000 0.274 687 L C -0.230 176.523 176.870 -0.195 0.000 1.012 687 L CA -0.485 54.231 54.840 -0.207 0.000 0.859 687 L CB 1.236 43.161 42.059 -0.224 0.000 1.224 687 L HN -0.221 nan 8.230 nan 0.000 0.429 688 L N 4.237 125.355 121.223 -0.176 0.000 2.395 688 L HA 0.515 4.846 4.340 -0.016 0.000 0.269 688 L C -0.280 176.463 176.870 -0.213 0.000 1.133 688 L CA -0.276 54.455 54.840 -0.181 0.000 0.812 688 L CB 0.999 42.962 42.059 -0.160 0.000 1.125 688 L HN 0.468 nan 8.230 nan 0.000 0.452 689 L N 1.933 123.023 121.223 -0.222 0.000 2.422 689 L HA 0.430 4.761 4.340 -0.016 0.000 0.264 689 L C -0.879 175.898 176.870 -0.155 0.000 0.984 689 L CA -0.553 54.144 54.840 -0.239 0.000 0.819 689 L CB 2.586 44.427 42.059 -0.363 0.000 1.330 689 L HN 0.537 nan 8.230 nan 0.000 0.410 690 D N 3.097 123.439 120.400 -0.097 0.000 2.460 690 D HA 0.268 4.899 4.640 -0.016 0.000 0.232 690 D C -2.002 174.300 176.300 0.002 0.000 1.079 690 D CA -1.725 52.248 54.000 -0.046 0.000 0.864 690 D CB 2.341 43.125 40.800 -0.026 0.000 1.048 690 D HN 0.150 nan 8.370 nan 0.000 0.523 691 P HA -0.154 nan 4.420 nan 0.000 0.216 691 P C 0.753 178.090 177.300 0.061 0.000 1.154 691 P CA 1.059 64.175 63.100 0.026 0.000 0.865 691 P CB 0.490 32.197 31.700 0.012 0.000 0.789 692 D N -1.476 118.957 120.400 0.054 0.000 2.097 692 D HA -0.097 4.533 4.640 -0.016 0.000 0.197 692 D C 1.911 178.260 176.300 0.082 0.000 0.984 692 D CA 2.058 56.098 54.000 0.065 0.000 0.826 692 D CB -0.987 39.841 40.800 0.047 0.000 0.973 692 D HN 0.292 nan 8.370 nan 0.000 0.460 693 T N -2.489 112.107 114.554 0.070 0.000 3.065 693 T HA 0.419 4.759 4.350 -0.016 0.000 0.252 693 T C 1.327 176.090 174.700 0.105 0.000 1.099 693 T CA 0.774 62.914 62.100 0.067 0.000 1.063 693 T CB 0.307 69.196 68.868 0.036 0.000 0.948 693 T HN 0.193 nan 8.240 nan 0.000 0.506 694 A N 0.008 122.924 122.820 0.161 0.000 2.887 694 A HA -0.096 4.215 4.320 -0.016 0.000 0.257 694 A C 0.414 178.139 177.584 0.235 0.000 1.372 694 A CA 0.629 52.842 52.037 0.293 0.000 0.879 694 A CB -2.625 16.562 19.000 0.312 0.000 1.082 694 A HN 0.593 nan 8.150 nan 0.000 0.703 695 V N 0.215 120.190 119.914 0.103 0.000 2.583 695 V HA 0.535 4.645 4.120 -0.016 0.000 0.287 695 V C 0.530 176.620 176.094 -0.006 0.000 1.051 695 V CA 0.538 62.865 62.300 0.045 0.000 1.010 695 V CB 1.559 33.382 31.823 0.000 0.000 0.988 695 V HN 0.673 nan 8.190 nan 0.000 0.478 696 L N 5.739 126.955 121.223 -0.011 0.000 2.346 696 L HA 0.653 4.984 4.340 -0.016 0.000 0.276 696 L C -0.490 176.341 176.870 -0.066 0.000 1.006 696 L CA -0.455 54.331 54.840 -0.090 0.000 0.817 696 L CB 1.479 43.486 42.059 -0.087 0.000 1.272 696 L HN 0.571 nan 8.230 nan 0.000 0.421 697 K N 4.883 125.231 120.400 -0.088 0.000 2.471 697 K HA 0.395 4.705 4.320 -0.016 0.000 0.252 697 K C -1.321 175.244 176.600 -0.058 0.000 0.938 697 K CA -0.756 55.503 56.287 -0.047 0.000 0.796 697 K CB 2.278 34.756 32.500 -0.037 0.000 1.161 697 K HN 0.428 nan 8.250 nan 0.000 0.425 698 L N 4.120 125.327 121.223 -0.026 0.000 2.416 698 L HA 0.301 4.631 4.340 -0.016 0.000 0.272 698 L C -0.293 176.600 176.870 0.038 0.000 1.161 698 L CA 0.263 55.066 54.840 -0.061 0.000 0.845 698 L CB 0.264 42.288 42.059 -0.058 0.000 1.119 698 L HN 0.926 nan 8.230 nan 0.000 0.464 699 C N 1.984 121.249 119.300 -0.058 0.000 3.307 699 C HA 0.732 5.183 4.460 -0.016 0.000 0.350 699 C C -0.210 174.717 174.990 -0.104 0.000 1.549 699 C CA -0.511 58.520 59.018 0.022 0.000 1.396 699 C CB 1.190 28.934 27.740 0.007 0.000 1.970 699 C HN 0.994 nan 8.230 nan 0.000 0.441 700 D N -0.400 119.990 120.400 -0.017 0.000 3.729 700 D HA -0.166 4.464 4.640 -0.016 0.000 0.242 700 D C -0.643 175.469 176.300 -0.313 0.000 1.091 700 D CA 0.440 54.400 54.000 -0.066 0.000 1.096 700 D CB -1.227 39.536 40.800 -0.061 0.000 0.901 700 D HN 0.593 nan 8.370 nan 0.000 0.416 701 F N 0.459 120.371 119.950 -0.063 0.000 2.713 701 F HA 0.378 4.896 4.527 -0.015 0.000 0.294 701 F C 2.236 177.962 175.800 -0.123 0.000 1.152 701 F CA 0.180 58.082 58.000 -0.164 0.000 1.385 701 F CB 0.596 39.544 39.000 -0.086 0.000 0.981 701 F HN 0.368 nan 8.300 nan 0.000 0.514 702 G N -0.879 107.933 108.800 0.020 0.000 2.598 702 G HA2 -0.125 3.826 3.960 -0.016 0.000 0.215 702 G HA3 -0.125 3.826 3.960 -0.016 0.000 0.215 702 G C 1.476 176.396 174.900 0.034 0.000 1.131 702 G CA 0.724 45.873 45.100 0.082 0.000 0.785 702 G HN 0.343 nan 8.290 nan 0.000 0.539 703 S N -0.400 115.274 115.700 -0.044 0.000 2.578 703 S HA 0.526 4.987 4.470 -0.016 0.000 0.228 703 S C 1.181 175.739 174.600 -0.070 0.000 1.022 703 S CA 0.004 58.181 58.200 -0.038 0.000 0.967 703 S CB 0.673 63.862 63.200 -0.018 0.000 0.914 703 S HN 0.569 nan 8.310 nan 0.000 0.515 704 A N 2.281 125.039 122.820 -0.104 0.000 2.483 704 A HA 0.527 4.837 4.320 -0.016 0.000 0.238 704 A C 0.227 177.825 177.584 0.023 0.000 1.070 704 A CA 0.379 52.406 52.037 -0.016 0.000 0.770 704 A CB 0.202 19.278 19.000 0.127 0.000 1.008 704 A HN 0.331 nan 8.150 nan 0.000 0.497 705 K N 0.899 121.327 120.400 0.046 0.000 2.578 705 K HA 0.273 4.584 4.320 -0.016 0.000 0.269 705 K C -0.985 175.633 176.600 0.030 0.000 0.941 705 K CA -0.494 55.804 56.287 0.019 0.000 0.847 705 K CB 1.337 33.834 32.500 -0.005 0.000 1.397 705 K HN 0.853 nan 8.250 nan 0.000 0.422 706 Q N 4.800 124.604 119.800 0.008 0.000 2.296 706 Q HA 0.231 4.562 4.340 -0.016 0.000 0.263 706 Q C -1.090 174.900 176.000 -0.017 0.000 1.026 706 Q CA -0.329 55.481 55.803 0.010 0.000 0.912 706 Q CB 0.563 29.304 28.738 0.004 0.000 1.198 706 Q HN 0.471 nan 8.270 nan 0.000 0.407 707 L N 5.009 126.219 121.223 -0.021 0.000 2.278 707 L HA 0.366 4.697 4.340 -0.016 0.000 0.287 707 L C -0.742 176.092 176.870 -0.060 0.000 1.072 707 L CA -0.880 53.922 54.840 -0.063 0.000 0.819 707 L CB 1.120 43.134 42.059 -0.074 0.000 1.176 707 L HN 0.483 nan 8.230 nan 0.000 0.435 708 V N 4.200 124.071 119.914 -0.072 0.000 2.370 708 V HA 0.310 4.420 4.120 -0.016 0.000 0.283 708 V C 0.520 176.573 176.094 -0.069 0.000 1.023 708 V CA -0.785 61.480 62.300 -0.058 0.000 0.857 708 V CB 1.412 33.206 31.823 -0.048 0.000 0.985 708 V HN 0.736 nan 8.190 nan 0.000 0.443 709 R N 3.097 123.563 120.500 -0.057 0.000 2.566 709 R HA 0.241 4.572 4.340 -0.016 0.000 0.273 709 R C 1.374 177.642 176.300 -0.053 0.000 0.981 709 R CA 1.535 57.602 56.100 -0.055 0.000 1.091 709 R CB 0.028 30.305 30.300 -0.038 0.000 0.924 709 R HN 1.184 nan 8.270 nan 0.000 0.411 710 G N 2.527 111.293 108.800 -0.057 0.000 2.253 710 G HA2 -0.295 3.656 3.960 -0.016 0.000 0.251 710 G HA3 -0.295 3.656 3.960 -0.016 0.000 0.251 710 G C -0.165 174.700 174.900 -0.058 0.000 0.998 710 G CA 0.374 45.446 45.100 -0.048 0.000 0.621 710 G HN 0.636 nan 8.290 nan 0.000 0.524 711 E N 2.074 122.228 120.200 -0.076 0.000 2.197 711 E HA 0.451 4.791 4.350 -0.016 0.000 0.281 711 E C -2.193 174.335 176.600 -0.119 0.000 0.995 711 E CA -1.769 54.580 56.400 -0.085 0.000 0.808 711 E CB 1.786 31.436 29.700 -0.085 0.000 1.093 711 E HN 0.245 nan 8.360 nan 0.000 0.394 712 P HA 0.178 nan 4.420 nan 0.000 0.278 712 P C -0.956 176.251 177.300 -0.156 0.000 1.238 712 P CA -0.433 62.595 63.100 -0.121 0.000 0.794 712 P CB 0.968 32.630 31.700 -0.063 0.000 0.955 713 N N 0.076 118.645 118.700 -0.219 0.000 2.242 713 N HA 0.246 4.977 4.740 -0.016 0.000 0.292 713 N C -0.624 174.852 175.510 -0.056 0.000 1.125 713 N CA -0.598 52.331 53.050 -0.201 0.000 0.783 713 N CB 2.563 40.816 38.487 -0.390 0.000 1.558 713 N HN 0.227 nan 8.380 nan 0.000 0.472 714 V N -0.012 119.858 119.914 -0.073 0.000 2.763 714 V HA 0.128 4.239 4.120 -0.016 0.000 0.306 714 V C 1.260 177.318 176.094 -0.061 0.000 1.059 714 V CA 0.069 62.255 62.300 -0.190 0.000 1.138 714 V CB 0.721 32.110 31.823 -0.724 0.000 0.940 714 V HN 0.832 nan 8.190 nan 0.000 0.489 715 S N 2.261 117.941 115.700 -0.033 0.000 2.557 715 S HA 0.133 4.594 4.470 -0.016 0.000 0.223 715 S C 0.745 175.331 174.600 -0.024 0.000 0.969 715 S CA 0.251 58.450 58.200 -0.001 0.000 0.927 715 S CB -0.654 62.587 63.200 0.068 0.000 0.806 715 S HN 1.158 nan 8.310 nan 0.000 0.489 716 Y N 0.964 121.288 120.300 0.040 0.000 2.532 716 Y HA 0.621 5.162 4.550 -0.016 0.000 0.283 716 Y C 0.079 175.995 175.900 0.026 0.000 1.181 716 Y CA -2.153 55.963 58.100 0.027 0.000 1.256 716 Y CB -1.172 37.314 38.460 0.043 0.000 1.112 716 Y HN 0.251 nan 8.280 nan 0.000 0.521 717 I N -1.953 118.587 120.570 -0.049 0.000 3.078 717 I HA 0.575 4.735 4.170 -0.016 0.000 0.318 717 I C 0.559 176.683 176.117 0.013 0.000 1.016 717 I CA -1.721 59.580 61.300 0.002 0.000 1.130 717 I CB 0.437 38.403 38.000 -0.057 0.000 1.397 717 I HN 0.168 nan 8.210 nan 0.000 0.570 718 C N 1.274 120.601 119.300 0.044 0.000 0.168 718 C HA -0.103 4.348 4.460 -0.016 0.000 0.017 718 C C 0.463 175.508 174.990 0.092 0.000 0.171 718 C CA -0.018 59.041 59.018 0.067 0.000 0.499 718 C CB -2.030 25.737 27.740 0.046 0.000 3.212 718 C HN 1.054 nan 8.230 nan 0.000 1.118 719 S N 5.010 120.785 115.700 0.124 0.000 2.565 719 S HA 0.449 4.909 4.470 -0.016 0.000 0.276 719 S C 0.307 175.005 174.600 0.163 0.000 1.326 719 S CA -0.129 58.146 58.200 0.124 0.000 1.045 719 S CB 0.773 64.048 63.200 0.126 0.000 0.918 719 S HN 0.902 nan 8.310 nan 0.000 0.505 720 R N 1.356 121.887 120.500 0.052 0.000 2.638 720 R HA 0.032 4.363 4.340 -0.016 0.000 0.268 720 R C -0.487 175.854 176.300 0.069 0.000 1.006 720 R CA 0.165 56.304 56.100 0.066 0.000 1.088 720 R CB -0.229 30.085 30.300 0.024 0.000 0.950 720 R HN 0.719 nan 8.270 nan 0.000 0.419 721 Y N -0.521 119.719 120.300 -0.101 0.000 2.964 721 Y HA -0.280 4.260 4.550 -0.016 0.000 0.452 721 Y C 0.544 176.204 175.900 -0.399 0.000 1.413 721 Y CA 1.230 59.137 58.100 -0.321 0.000 2.133 721 Y CB -2.006 36.054 38.460 -0.667 0.000 0.948 721 Y HN 0.759 nan 8.280 nan 0.000 0.466 722 Y N 0.396 120.905 120.300 0.349 0.000 2.458 722 Y HA 0.373 4.914 4.550 -0.015 0.000 0.256 722 Y C 1.048 177.159 175.900 0.352 0.000 1.159 722 Y CA -0.576 57.716 58.100 0.321 0.000 1.261 722 Y CB 0.191 38.765 38.460 0.189 0.000 1.119 722 Y HN -0.137 nan 8.280 nan 0.000 0.524 723 R N 1.385 122.072 120.500 0.311 0.000 2.442 723 R HA 0.448 4.779 4.340 -0.016 0.000 0.291 723 R C 0.387 176.630 176.300 -0.094 0.000 1.069 723 R CA -0.182 55.988 56.100 0.117 0.000 1.022 723 R CB 0.550 30.857 30.300 0.011 0.000 0.976 723 R HN 0.190 nan 8.270 nan 0.000 0.443 724 A N 5.569 128.196 122.820 -0.322 0.000 2.425 724 A HA 0.165 4.475 4.320 -0.016 0.000 0.242 724 A C -1.355 175.751 177.584 -0.796 0.000 1.077 724 A CA -1.246 50.204 52.037 -0.979 0.000 0.781 724 A CB 0.028 18.745 19.000 -0.471 0.000 1.020 724 A HN 0.589 nan 8.150 nan 0.000 0.494 725 P HA -0.221 nan 4.420 nan 0.000 0.218 725 P C 1.049 178.168 177.300 -0.301 0.000 1.148 725 P CA 1.659 64.394 63.100 -0.609 0.000 0.822 725 P CB 0.024 31.450 31.700 -0.457 0.000 0.784 726 E N 0.430 120.522 120.200 -0.181 0.000 2.204 726 E HA -0.111 4.230 4.350 -0.016 0.000 0.194 726 E C 2.094 178.639 176.600 -0.093 0.000 0.989 726 E CA 0.820 57.213 56.400 -0.012 0.000 0.824 726 E CB -1.121 28.582 29.700 0.005 0.000 0.756 726 E HN 0.296 nan 8.360 nan 0.000 0.477 727 L N 0.514 121.606 121.223 -0.218 0.000 2.072 727 L HA -0.031 4.299 4.340 -0.016 0.000 0.205 727 L C 2.769 179.519 176.870 -0.200 0.000 1.079 727 L CA 0.764 55.468 54.840 -0.227 0.000 0.752 727 L CB -0.367 41.522 42.059 -0.283 0.000 0.906 727 L HN 0.045 nan 8.230 nan 0.000 0.436 728 I N -0.665 119.739 120.570 -0.277 0.000 2.286 728 I HA -0.310 3.851 4.170 -0.016 0.000 0.248 728 I C 1.924 177.836 176.117 -0.343 0.000 1.115 728 I CA 1.634 62.745 61.300 -0.315 0.000 1.392 728 I CB -0.262 37.461 38.000 -0.463 0.000 1.065 728 I HN 0.129 nan 8.210 nan 0.000 0.418 729 F N 0.857 120.626 119.950 -0.302 0.000 2.816 729 F HA 0.128 4.645 4.527 -0.017 0.000 0.302 729 F C 1.751 176.886 175.800 -1.108 0.000 1.178 729 F CA 0.350 58.018 58.000 -0.552 0.000 1.421 729 F CB -0.077 38.707 39.000 -0.360 0.000 1.114 729 F HN 0.239 nan 8.300 nan 0.000 0.573 730 G N 0.878 109.412 108.800 -0.445 0.000 2.160 730 G HA2 -0.215 3.736 3.960 -0.016 0.000 0.251 730 G HA3 -0.215 3.736 3.960 -0.016 0.000 0.251 730 G C 0.251 175.101 174.900 -0.084 0.000 1.008 730 G CA -0.108 44.820 45.100 -0.287 0.000 0.724 730 G HN 0.613 nan 8.290 nan 0.000 0.514 731 A N -0.210 122.589 122.820 -0.035 0.000 2.407 731 A HA 0.719 5.030 4.320 -0.016 0.000 0.248 731 A C 1.441 179.153 177.584 0.213 0.000 1.082 731 A CA 1.324 53.417 52.037 0.092 0.000 0.785 731 A CB 0.428 19.493 19.000 0.109 0.000 1.020 731 A HN 1.607 nan 8.150 nan 0.000 0.489 732 T N -2.021 112.616 114.554 0.139 0.000 3.040 732 T HA 0.138 4.479 4.350 -0.016 0.000 0.266 732 T C 0.122 174.730 174.700 -0.153 0.000 1.005 732 T CA 0.523 62.655 62.100 0.054 0.000 0.906 732 T CB 0.005 68.891 68.868 0.030 0.000 1.082 732 T HN 0.667 nan 8.240 nan 0.000 0.531 733 D N 1.013 121.366 120.400 -0.079 0.000 2.559 733 D HA 0.095 4.726 4.640 -0.016 0.000 0.234 733 D C 0.296 176.530 176.300 -0.109 0.000 1.226 733 D CA -0.778 53.143 54.000 -0.132 0.000 0.830 733 D CB -0.901 39.872 40.800 -0.044 0.000 1.028 733 D HN 0.616 nan 8.370 nan 0.000 0.492 734 Y N 0.558 120.846 120.300 -0.020 0.000 2.296 734 Y HA 0.477 5.017 4.550 -0.016 0.000 0.343 734 Y C 0.980 176.868 175.900 -0.021 0.000 1.292 734 Y CA -0.771 57.318 58.100 -0.018 0.000 1.490 734 Y CB 0.112 38.558 38.460 -0.023 0.000 1.359 734 Y HN -0.045 nan 8.280 nan 0.000 0.599 735 T N -2.948 111.726 114.554 0.200 0.000 2.804 735 T HA 0.324 4.665 4.350 -0.016 0.000 0.272 735 T C 0.707 175.479 174.700 0.120 0.000 0.986 735 T CA -0.436 61.717 62.100 0.088 0.000 0.999 735 T CB 0.947 69.836 68.868 0.035 0.000 1.307 735 T HN 0.605 nan 8.240 nan 0.000 0.586 736 S N 0.753 116.431 115.700 -0.037 0.000 2.507 736 S HA -0.044 4.417 4.470 -0.016 0.000 0.235 736 S C 2.100 176.680 174.600 -0.034 0.000 0.988 736 S CA 1.011 59.092 58.200 -0.199 0.000 0.944 736 S CB -0.730 62.017 63.200 -0.754 0.000 0.762 736 S HN 0.874 nan 8.310 nan 0.000 0.526 737 S N 2.051 117.791 115.700 0.066 0.000 2.547 737 S HA -0.055 4.405 4.470 -0.016 0.000 0.235 737 S C 1.684 176.413 174.600 0.214 0.000 0.980 737 S CA 0.649 58.947 58.200 0.163 0.000 0.941 737 S CB -0.983 62.304 63.200 0.146 0.000 0.763 737 S HN 0.767 nan 8.310 nan 0.000 0.532 738 I N -1.068 119.607 120.570 0.174 0.000 2.546 738 I HA -0.002 4.159 4.170 -0.016 0.000 0.255 738 I C 1.470 177.732 176.117 0.241 0.000 1.163 738 I CA 1.234 62.628 61.300 0.157 0.000 1.457 738 I CB -0.422 37.575 38.000 -0.005 0.000 1.092 738 I HN -0.033 nan 8.210 nan 0.000 0.434 739 D N 1.497 122.053 120.400 0.261 0.000 2.183 739 D HA -0.073 4.558 4.640 -0.016 0.000 0.203 739 D C 2.491 178.964 176.300 0.288 0.000 0.969 739 D CA 1.114 55.282 54.000 0.279 0.000 0.842 739 D CB -0.021 41.013 40.800 0.389 0.000 0.957 739 D HN 0.313 nan 8.370 nan 0.000 0.484 740 V N 0.744 120.866 119.914 0.347 0.000 2.379 740 V HA -0.162 3.949 4.120 -0.016 0.000 0.245 740 V C 2.162 178.455 176.094 0.332 0.000 1.044 740 V CA 1.046 63.562 62.300 0.360 0.000 1.036 740 V CB -0.413 31.605 31.823 0.326 0.000 0.664 740 V HN 0.394 nan 8.190 nan 0.000 0.453 741 W N 1.278 122.683 121.300 0.175 0.000 2.335 741 W HA -0.216 4.436 4.660 -0.014 0.000 0.311 741 W C 2.461 179.094 176.519 0.189 0.000 1.213 741 W CA 2.130 59.575 57.345 0.166 0.000 1.274 741 W CB -0.498 29.040 29.460 0.129 0.000 1.148 741 W HN 0.339 nan 8.180 nan 0.000 0.498 742 S N 1.178 117.124 115.700 0.409 0.000 2.370 742 S HA -0.186 4.274 4.470 -0.016 0.000 0.226 742 S C 2.146 176.829 174.600 0.139 0.000 1.033 742 S CA 1.905 60.296 58.200 0.317 0.000 1.011 742 S CB -0.949 62.405 63.200 0.258 0.000 0.852 742 S HN 0.373 nan 8.310 nan 0.000 0.457 743 A N 1.482 124.342 122.820 0.068 0.000 1.933 743 A HA 0.074 4.385 4.320 -0.016 0.000 0.218 743 A C 2.328 179.901 177.584 -0.018 0.000 1.175 743 A CA 1.679 53.672 52.037 -0.074 0.000 0.628 743 A CB -1.348 17.527 19.000 -0.208 0.000 0.814 743 A HN 0.528 nan 8.150 nan 0.000 0.444 744 G N -1.098 107.719 108.800 0.028 0.000 2.408 744 G HA2 -0.225 3.726 3.960 -0.016 0.000 0.217 744 G HA3 -0.225 3.726 3.960 -0.016 0.000 0.217 744 G C 1.519 176.352 174.900 -0.112 0.000 1.150 744 G CA 1.266 46.331 45.100 -0.059 0.000 0.776 744 G HN 0.520 nan 8.290 nan 0.000 0.542 745 C N -0.151 119.097 119.300 -0.086 0.000 2.435 745 C HA 0.055 4.506 4.460 -0.016 0.000 0.279 745 C C 3.032 178.095 174.990 0.122 0.000 1.321 745 C CA 0.507 59.525 59.018 0.001 0.000 1.752 745 C CB -0.731 27.119 27.740 0.185 0.000 1.959 745 C HN 0.290 nan 8.230 nan 0.000 0.500 746 V N 0.928 120.920 119.914 0.130 0.000 2.358 746 V HA -0.168 3.943 4.120 -0.016 0.000 0.246 746 V C 2.351 178.468 176.094 0.037 0.000 1.047 746 V CA 1.878 64.232 62.300 0.090 0.000 1.035 746 V CB -0.722 31.079 31.823 -0.036 0.000 0.658 746 V HN 0.520 nan 8.190 nan 0.000 0.452 747 L N 1.271 122.490 121.223 -0.006 0.000 2.017 747 L HA -0.080 4.250 4.340 -0.016 0.000 0.208 747 L C 2.453 179.289 176.870 -0.057 0.000 1.073 747 L CA 2.526 57.346 54.840 -0.033 0.000 0.745 747 L CB -1.092 40.927 42.059 -0.067 0.000 0.894 747 L HN 0.197 nan 8.230 nan 0.000 0.432 748 A N -0.714 122.087 122.820 -0.032 0.000 1.908 748 A HA -0.294 4.017 4.320 -0.016 0.000 0.218 748 A C 2.341 179.990 177.584 0.108 0.000 1.181 748 A CA 1.916 54.011 52.037 0.096 0.000 0.627 748 A CB -0.823 18.222 19.000 0.075 0.000 0.818 748 A HN 0.682 nan 8.150 nan 0.000 0.445 749 E N -0.171 120.059 120.200 0.050 0.000 2.072 749 E HA -0.139 4.202 4.350 -0.016 0.000 0.191 749 E C 1.876 178.511 176.600 0.058 0.000 0.985 749 E CA 1.021 57.458 56.400 0.061 0.000 0.801 749 E CB -0.216 29.556 29.700 0.120 0.000 0.750 749 E HN 0.633 nan 8.360 nan 0.000 0.452 750 L N 0.490 121.740 121.223 0.044 0.000 2.141 750 L HA -0.155 4.175 4.340 -0.016 0.000 0.209 750 L C 2.393 179.265 176.870 0.004 0.000 1.094 750 L CA 0.652 55.507 54.840 0.025 0.000 0.763 750 L CB -0.218 41.863 42.059 0.037 0.000 0.908 750 L HN 0.270 nan 8.230 nan 0.000 0.437 751 L N -0.992 120.226 121.223 -0.008 0.000 2.162 751 L HA -0.124 4.207 4.340 -0.016 0.000 0.205 751 L C 2.304 179.234 176.870 0.099 0.000 1.086 751 L CA 0.762 55.582 54.840 -0.034 0.000 0.778 751 L CB -0.169 41.729 42.059 -0.269 0.000 0.928 751 L HN 0.235 nan 8.230 nan 0.000 0.446 752 L N -0.832 120.489 121.223 0.163 0.000 2.209 752 L HA 0.092 4.422 4.340 -0.016 0.000 0.207 752 L C 1.664 178.575 176.870 0.067 0.000 1.094 752 L CA 0.937 55.861 54.840 0.140 0.000 0.790 752 L CB -0.340 41.770 42.059 0.084 0.000 0.932 752 L HN 0.478 nan 8.230 nan 0.000 0.447 753 G N -0.087 108.745 108.800 0.053 0.000 2.176 753 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.232 753 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.232 753 G C 0.118 175.038 174.900 0.032 0.000 0.986 753 G CA 0.317 45.443 45.100 0.044 0.000 0.643 753 G HN 0.488 nan 8.290 nan 0.000 0.522 754 Q N -1.163 118.650 119.800 0.021 0.000 2.522 754 Q HA 0.652 4.983 4.340 -0.016 0.000 0.285 754 Q C -3.377 172.612 176.000 -0.019 0.000 0.982 754 Q CA -2.246 53.562 55.803 0.008 0.000 0.805 754 Q CB 1.680 30.409 28.738 -0.015 0.000 1.457 754 Q HN 0.086 nan 8.270 nan 0.000 0.394 755 P HA 0.025 nan 4.420 nan 0.000 0.266 755 P C -0.067 177.088 177.300 -0.242 0.000 1.195 755 P CA 0.126 63.161 63.100 -0.107 0.000 0.768 755 P CB 0.586 32.189 31.700 -0.162 0.000 0.838 756 I N 1.902 122.264 120.570 -0.347 0.000 2.500 756 I HA 0.008 4.168 4.170 -0.016 0.000 0.252 756 I C 0.274 176.001 176.117 -0.650 0.000 1.142 756 I CA 0.867 61.819 61.300 -0.580 0.000 1.451 756 I CB 0.168 37.661 38.000 -0.845 0.000 1.093 756 I HN 0.170 nan 8.210 nan 0.000 0.430 757 F N 2.983 122.820 119.950 -0.188 0.000 2.530 757 F HA 0.415 4.933 4.527 -0.014 0.000 0.318 757 F C -2.213 173.382 175.800 -0.342 0.000 1.356 757 F CA -2.274 55.619 58.000 -0.178 0.000 1.135 757 F CB 0.085 39.068 39.000 -0.029 0.000 1.315 757 F HN -0.023 nan 8.300 nan 0.000 0.549 758 P HA 0.513 nan 4.420 nan 0.000 0.274 758 P C -0.035 177.105 177.300 -0.268 0.000 1.256 758 P CA -0.082 62.575 63.100 -0.738 0.000 0.795 758 P CB 1.838 33.136 31.700 -0.670 0.000 1.038 759 G N 0.077 108.799 108.800 -0.130 0.000 2.341 759 G HA2 0.102 4.053 3.960 -0.016 0.000 0.300 759 G HA3 0.102 4.053 3.960 -0.016 0.000 0.300 759 G C -0.457 174.532 174.900 0.149 0.000 1.706 759 G CA -0.449 44.673 45.100 0.037 0.000 0.916 759 G HN 0.286 nan 8.290 nan 0.000 0.716 760 D N -0.219 120.247 120.400 0.110 0.000 2.323 760 D HA 0.150 4.781 4.640 -0.016 0.000 0.209 760 D C 1.705 178.056 176.300 0.084 0.000 0.973 760 D CA 1.522 55.587 54.000 0.109 0.000 0.874 760 D CB 0.623 41.470 40.800 0.079 0.000 0.930 760 D HN 0.673 nan 8.370 nan 0.000 0.521 761 S N -2.085 113.659 115.700 0.073 0.000 2.632 761 S HA 0.581 5.041 4.470 -0.016 0.000 0.289 761 S C 1.318 175.950 174.600 0.054 0.000 1.115 761 S CA -0.330 57.907 58.200 0.060 0.000 0.889 761 S CB 1.811 65.044 63.200 0.054 0.000 1.116 761 S HN -0.032 nan 8.310 nan 0.000 0.486 762 G N 0.455 109.279 108.800 0.041 0.000 2.422 762 G HA2 -0.145 3.806 3.960 -0.016 0.000 0.218 762 G HA3 -0.145 3.806 3.960 -0.016 0.000 0.218 762 G C 1.417 176.328 174.900 0.018 0.000 1.146 762 G CA 1.200 46.303 45.100 0.004 0.000 0.769 762 G HN 1.402 nan 8.290 nan 0.000 0.547 763 V N -0.688 119.278 119.914 0.086 0.000 2.407 763 V HA -0.129 3.982 4.120 -0.016 0.000 0.248 763 V C 2.124 178.317 176.094 0.166 0.000 1.055 763 V CA 2.464 64.880 62.300 0.193 0.000 1.049 763 V CB -0.587 31.337 31.823 0.170 0.000 0.662 763 V HN 0.148 nan 8.190 nan 0.000 0.455 764 D N 0.114 120.571 120.400 0.094 0.000 2.144 764 D HA -0.140 4.491 4.640 -0.016 0.000 0.200 764 D C 2.388 178.708 176.300 0.033 0.000 0.978 764 D CA 1.753 55.795 54.000 0.068 0.000 0.833 764 D CB -0.244 40.587 40.800 0.052 0.000 0.961 764 D HN 0.637 nan 8.370 nan 0.000 0.470 765 Q N -0.077 119.731 119.800 0.013 0.000 2.079 765 Q HA -0.015 4.316 4.340 -0.016 0.000 0.200 765 Q C 2.462 178.397 176.000 -0.108 0.000 0.974 765 Q CA 0.601 56.392 55.803 -0.020 0.000 0.840 765 Q CB -0.027 28.704 28.738 -0.011 0.000 0.898 765 Q HN 0.280 nan 8.270 nan 0.000 0.430 766 L N -0.111 121.021 121.223 -0.152 0.000 2.083 766 L HA -0.187 4.144 4.340 -0.016 0.000 0.209 766 L C 2.277 178.970 176.870 -0.294 0.000 1.083 766 L CA 0.687 55.345 54.840 -0.303 0.000 0.752 766 L CB -0.335 41.482 42.059 -0.404 0.000 0.899 766 L HN 0.129 nan 8.230 nan 0.000 0.433 767 V N -0.485 119.356 119.914 -0.121 0.000 2.343 767 V HA -0.228 3.882 4.120 -0.016 0.000 0.247 767 V C 2.496 178.566 176.094 -0.040 0.000 1.051 767 V CA 1.546 63.822 62.300 -0.039 0.000 1.036 767 V CB -0.393 31.494 31.823 0.106 0.000 0.654 767 V HN 0.428 nan 8.190 nan 0.000 0.451 768 E N -0.120 120.073 120.200 -0.011 0.000 2.106 768 E HA -0.135 4.206 4.350 -0.016 0.000 0.192 768 E C 2.149 178.799 176.600 0.084 0.000 0.984 768 E CA 1.212 57.654 56.400 0.070 0.000 0.806 768 E CB -0.220 29.573 29.700 0.155 0.000 0.750 768 E HN 0.573 nan 8.360 nan 0.000 0.458 769 I N 0.792 121.249 120.570 -0.188 0.000 2.202 769 I HA -0.237 3.923 4.170 -0.016 0.000 0.242 769 I C 2.431 178.447 176.117 -0.169 0.000 1.091 769 I CA 0.891 61.890 61.300 -0.501 0.000 1.368 769 I CB -0.230 37.401 38.000 -0.615 0.000 1.058 769 I HN 0.021 nan 8.210 nan 0.000 0.410 770 I N 0.585 121.089 120.570 -0.110 0.000 2.286 770 I HA -0.289 3.872 4.170 -0.016 0.000 0.248 770 I C 2.483 178.583 176.117 -0.028 0.000 1.115 770 I CA 1.336 62.617 61.300 -0.031 0.000 1.392 770 I CB -0.376 37.548 38.000 -0.127 0.000 1.065 770 I HN 0.179 nan 8.210 nan 0.000 0.418 771 K N 0.248 120.625 120.400 -0.038 0.000 2.103 771 K HA -0.153 4.158 4.320 -0.016 0.000 0.207 771 K C 2.008 178.580 176.600 -0.047 0.000 1.048 771 K CA 1.356 57.612 56.287 -0.051 0.000 0.930 771 K CB -0.020 32.453 32.500 -0.045 0.000 0.716 771 K HN 0.218 nan 8.250 nan 0.000 0.444 772 V N 1.027 120.911 119.914 -0.050 0.000 2.374 772 V HA -0.106 4.004 4.120 -0.016 0.000 0.241 772 V C 2.023 177.939 176.094 -0.297 0.000 1.034 772 V CA 1.104 63.275 62.300 -0.214 0.000 1.037 772 V CB -0.186 31.429 31.823 -0.346 0.000 0.682 772 V HN 0.231 nan 8.190 nan 0.000 0.463 773 L N 0.092 121.208 121.223 -0.178 0.000 2.418 773 L HA 0.377 4.708 4.340 -0.016 0.000 0.218 773 L C 1.173 178.078 176.870 0.058 0.000 1.125 773 L CA 0.888 55.663 54.840 -0.108 0.000 0.835 773 L CB -0.829 41.048 42.059 -0.304 0.000 0.953 773 L HN 0.585 nan 8.230 nan 0.000 0.454 774 G N 0.167 109.004 108.800 0.063 0.000 2.746 774 G HA2 -0.210 3.741 3.960 -0.016 0.000 0.685 774 G HA3 -0.210 3.741 3.960 -0.016 0.000 0.685 774 G C -0.212 174.779 174.900 0.151 0.000 1.350 774 G CA -0.685 44.467 45.100 0.086 0.000 0.837 774 G HN -0.024 nan 8.290 nan 0.000 0.564 775 T N 3.838 118.427 114.554 0.059 0.000 2.902 775 T HA 0.449 4.790 4.350 -0.016 0.000 0.301 775 T C -1.466 173.184 174.700 -0.084 0.000 1.012 775 T CA 0.466 62.556 62.100 -0.016 0.000 1.151 775 T CB 0.915 69.772 68.868 -0.019 0.000 0.946 775 T HN 0.638 nan 8.240 nan 0.000 0.542 776 P HA 0.142 nan 4.420 nan 0.000 0.276 776 P C 0.353 177.456 177.300 -0.329 0.000 1.235 776 P CA -0.481 62.271 63.100 -0.581 0.000 0.772 776 P CB 0.251 31.263 31.700 -1.147 0.000 0.871 777 T N 0.162 114.587 114.554 -0.214 0.000 2.795 777 T HA 0.028 4.369 4.350 -0.016 0.000 0.314 777 T C 1.405 175.957 174.700 -0.246 0.000 1.069 777 T CA -0.328 61.671 62.100 -0.169 0.000 1.071 777 T CB 0.717 69.531 68.868 -0.090 0.000 0.988 777 T HN 0.458 nan 8.240 nan 0.000 0.543 778 R N 0.372 120.730 120.500 -0.236 0.000 2.127 778 R HA -0.143 4.188 4.340 -0.016 0.000 0.238 778 R C 2.329 178.498 176.300 -0.219 0.000 1.134 778 R CA 1.864 57.782 56.100 -0.304 0.000 0.975 778 R CB -0.268 29.904 30.300 -0.214 0.000 0.865 778 R HN 0.937 nan 8.270 nan 0.000 0.447 779 E N 0.164 120.281 120.200 -0.138 0.000 2.072 779 E HA -0.218 4.123 4.350 -0.016 0.000 0.190 779 E C 1.920 178.465 176.600 -0.093 0.000 0.982 779 E CA 1.088 57.435 56.400 -0.087 0.000 0.803 779 E CB 0.078 29.750 29.700 -0.047 0.000 0.755 779 E HN 0.469 nan 8.360 nan 0.000 0.453 780 Q N 0.264 119.996 119.800 -0.113 0.000 2.124 780 Q HA -0.143 4.188 4.340 -0.016 0.000 0.202 780 Q C 2.278 178.179 176.000 -0.165 0.000 0.977 780 Q CA 1.391 57.135 55.803 -0.098 0.000 0.850 780 Q CB -0.024 28.646 28.738 -0.112 0.000 0.901 780 Q HN 0.397 nan 8.270 nan 0.000 0.429 781 I N 0.171 120.575 120.570 -0.277 0.000 2.226 781 I HA -0.305 3.856 4.170 -0.016 0.000 0.245 781 I C 2.578 178.556 176.117 -0.231 0.000 1.100 781 I CA 1.083 62.166 61.300 -0.362 0.000 1.374 781 I CB -0.307 37.380 38.000 -0.523 0.000 1.057 781 I HN 0.186 nan 8.210 nan 0.000 0.413 782 R N 1.024 121.435 120.500 -0.148 0.000 2.120 782 R HA -0.171 4.160 4.340 -0.016 0.000 0.234 782 R C 2.029 178.304 176.300 -0.042 0.000 1.123 782 R CA 1.289 57.351 56.100 -0.063 0.000 0.975 782 R CB -0.004 30.273 30.300 -0.039 0.000 0.866 782 R HN 0.389 nan 8.270 nan 0.000 0.446 783 E N 0.222 120.396 120.200 -0.043 0.000 2.072 783 E HA -0.186 4.155 4.350 -0.016 0.000 0.191 783 E C 2.033 178.636 176.600 0.004 0.000 0.985 783 E CA 1.351 57.748 56.400 -0.006 0.000 0.801 783 E CB -0.126 29.583 29.700 0.014 0.000 0.750 783 E HN 0.469 nan 8.360 nan 0.000 0.452 784 M N 0.086 119.676 119.600 -0.015 0.000 2.081 784 M HA -0.042 4.428 4.480 -0.016 0.000 0.261 784 M C 1.258 177.562 176.300 0.005 0.000 1.075 784 M CA 0.961 56.269 55.300 0.013 0.000 1.133 784 M CB 0.100 32.729 32.600 0.047 0.000 1.330 784 M HN -0.100 nan 8.290 nan 0.000 0.414 785 N N 0.448 119.115 118.700 -0.054 0.000 2.572 785 N HA 0.202 4.933 4.740 -0.016 0.000 0.287 785 N C -2.741 172.766 175.510 -0.006 0.000 1.136 785 N CA -1.083 51.956 53.050 -0.020 0.000 0.900 785 N CB 2.180 40.647 38.487 -0.034 0.000 1.484 785 N HN -0.145 nan 8.380 nan 0.000 0.526 786 P HA 0.341 nan 4.420 nan 0.000 0.212 786 P C -0.770 176.574 177.300 0.073 0.000 1.816 786 P CA -0.049 63.079 63.100 0.048 0.000 0.944 786 P CB -0.054 31.665 31.700 0.032 0.000 1.896 787 N N -1.126 117.646 118.700 0.120 0.000 2.070 787 N HA -0.002 4.729 4.740 -0.016 0.000 0.284 787 N C -0.095 175.494 175.510 0.132 0.000 1.046 787 N CA 0.038 53.164 53.050 0.126 0.000 0.730 787 N CB -0.056 38.536 38.487 0.176 0.000 1.826 787 N HN 0.086 nan 8.380 nan 0.000 0.704 788 Y N 2.794 123.083 120.300 -0.018 0.000 2.497 788 Y HA 0.043 4.587 4.550 -0.011 0.000 0.334 788 Y C 2.171 178.005 175.900 -0.111 0.000 1.199 788 Y CA 0.462 58.556 58.100 -0.011 0.000 1.425 788 Y CB 0.609 39.117 38.460 0.078 0.000 1.291 788 Y HN 0.028 nan 8.280 nan 0.000 0.562 789 T N -0.206 114.262 114.554 -0.144 0.000 2.684 789 T HA -0.114 4.226 4.350 -0.016 0.000 0.253 789 T C 0.551 175.097 174.700 -0.258 0.000 1.057 789 T CA 0.205 62.135 62.100 -0.284 0.000 1.162 789 T CB -0.405 68.328 68.868 -0.225 0.000 0.868 789 T HN 0.598 nan 8.240 nan 0.000 0.409 790 E N 1.049 121.252 120.200 0.006 0.000 3.025 790 E HA -0.088 4.252 4.350 -0.016 0.000 0.248 790 E C -0.692 176.154 176.600 0.409 0.000 0.938 790 E CA 0.315 56.799 56.400 0.139 0.000 0.958 790 E CB -0.138 29.679 29.700 0.195 0.000 0.898 790 E HN 0.586 nan 8.360 nan 0.000 0.537 791 F N 2.989 122.979 119.950 0.067 0.000 2.746 791 F HA 0.092 4.612 4.527 -0.011 0.000 0.320 791 F C 1.195 177.048 175.800 0.089 0.000 1.097 791 F CA -0.602 57.441 58.000 0.071 0.000 1.195 791 F CB 0.673 39.683 39.000 0.016 0.000 1.056 791 F HN 0.282 nan 8.300 nan 0.000 0.562 792 K N 2.039 122.572 120.400 0.221 0.000 2.228 792 K HA 0.174 4.485 4.320 -0.016 0.000 0.284 792 K C -1.584 175.011 176.600 -0.007 0.000 1.088 792 K CA 0.324 56.659 56.287 0.080 0.000 0.941 792 K CB -0.310 32.183 32.500 -0.011 0.000 1.158 792 K HN 0.135 nan 8.250 nan 0.000 0.438 793 F N 4.561 124.551 119.950 0.066 0.000 2.607 793 F HA 0.262 4.782 4.527 -0.011 0.000 0.322 793 F C -1.984 173.830 175.800 0.023 0.000 1.176 793 F CA -2.129 55.900 58.000 0.048 0.000 0.977 793 F CB 1.805 40.841 39.000 0.060 0.000 1.242 793 F HN 0.526 nan 8.300 nan 0.000 0.465 794 P HA -0.134 nan 4.420 nan 0.000 0.262 794 P C -1.115 176.261 177.300 0.125 0.000 1.151 794 P CA 0.372 63.568 63.100 0.160 0.000 0.757 794 P CB 0.425 32.215 31.700 0.151 0.000 0.754 795 Q N 3.062 122.905 119.800 0.072 0.000 2.553 795 Q HA 0.271 4.602 4.340 -0.016 0.000 0.221 795 Q C 0.058 176.075 176.000 0.027 0.000 1.219 795 Q CA -0.185 55.643 55.803 0.043 0.000 0.955 795 Q CB -0.036 28.719 28.738 0.028 0.000 1.399 795 Q HN 0.409 nan 8.270 nan 0.000 0.551 796 I N 2.840 123.425 120.570 0.024 0.000 2.499 796 I HA 0.074 4.235 4.170 -0.016 0.000 0.296 796 I C 0.640 176.760 176.117 0.006 0.000 0.992 796 I CA -0.367 60.937 61.300 0.006 0.000 1.297 796 I CB 0.898 38.895 38.000 -0.006 0.000 1.410 796 I HN 0.271 nan 8.210 nan 0.000 0.507 797 K N 5.695 126.093 120.400 -0.004 0.000 2.126 797 K HA 0.574 4.885 4.320 -0.016 0.000 0.257 797 K C -0.458 176.148 176.600 0.010 0.000 1.007 797 K CA -0.535 55.756 56.287 0.008 0.000 0.928 797 K CB 0.532 33.035 32.500 0.005 0.000 1.013 797 K HN 0.541 nan 8.250 nan 0.000 0.473 798 A N 2.339 125.176 122.820 0.028 0.000 2.566 798 A HA -0.055 4.256 4.320 -0.016 0.000 0.245 798 A C -0.247 177.357 177.584 0.032 0.000 1.056 798 A CA 0.104 52.157 52.037 0.026 0.000 0.757 798 A CB -0.630 18.398 19.000 0.047 0.000 0.979 798 A HN 0.746 nan 8.150 nan 0.000 0.508 799 H N 4.784 123.753 119.070 -0.168 0.000 2.723 799 H HA 0.356 4.902 4.556 -0.015 0.000 0.294 799 H C -2.236 172.949 175.328 -0.237 0.000 1.079 799 H CA -2.223 53.702 56.048 -0.206 0.000 1.411 799 H CB 0.609 30.206 29.762 -0.275 0.000 1.439 799 H HN 0.386 nan 8.280 nan 0.000 0.474 800 P HA -0.143 nan 4.420 nan 0.000 0.253 800 P C 0.505 177.650 177.300 -0.259 0.000 1.170 800 P CA 0.412 63.463 63.100 -0.082 0.000 0.806 800 P CB -0.007 31.700 31.700 0.013 0.000 0.775 801 W N 2.868 124.061 121.300 -0.179 0.000 2.308 801 W HA -0.196 4.455 4.660 -0.015 0.000 0.301 801 W C 2.313 178.758 176.519 -0.123 0.000 1.220 801 W CA 1.731 58.970 57.345 -0.177 0.000 1.240 801 W CB -1.207 28.237 29.460 -0.026 0.000 1.142 801 W HN 0.271 nan 8.180 nan 0.000 0.521 802 T N -0.412 114.244 114.554 0.171 0.000 2.881 802 T HA -0.232 4.109 4.350 -0.016 0.000 0.270 802 T C 1.618 176.341 174.700 0.038 0.000 1.068 802 T CA 1.519 63.699 62.100 0.133 0.000 1.131 802 T CB -0.223 68.698 68.868 0.090 0.000 0.871 802 T HN 0.171 nan 8.240 nan 0.000 0.479 803 K N 0.845 121.191 120.400 -0.091 0.000 2.418 803 K HA 0.066 4.377 4.320 -0.016 0.000 0.195 803 K C 1.819 178.283 176.600 -0.227 0.000 1.035 803 K CA 0.296 56.515 56.287 -0.113 0.000 1.003 803 K CB 0.088 32.562 32.500 -0.043 0.000 0.793 803 K HN 0.141 nan 8.250 nan 0.000 0.494 804 V N 0.960 120.627 119.914 -0.413 0.000 2.488 804 V HA -0.031 4.080 4.120 -0.016 0.000 0.246 804 V C 0.813 176.577 176.094 -0.550 0.000 1.046 804 V CA 1.089 63.039 62.300 -0.583 0.000 1.053 804 V CB -0.317 30.984 31.823 -0.871 0.000 0.679 804 V HN 0.086 nan 8.190 nan 0.000 0.458 805 F N 0.100 120.032 119.950 -0.030 0.000 2.450 805 F HA 0.521 5.039 4.527 -0.015 0.000 0.328 805 F C 0.948 176.737 175.800 -0.019 0.000 1.068 805 F CA -1.271 56.715 58.000 -0.023 0.000 1.007 805 F CB 0.499 39.483 39.000 -0.026 0.000 1.251 805 F HN -0.000 nan 8.300 nan 0.000 0.492 806 R N 1.926 122.544 120.500 0.196 0.000 2.734 806 R HA 0.229 4.559 4.340 -0.016 0.000 0.266 806 R C -2.706 173.647 176.300 0.089 0.000 1.044 806 R CA -1.299 54.862 56.100 0.103 0.000 1.128 806 R CB -0.607 29.742 30.300 0.082 0.000 1.010 806 R HN 0.245 nan 8.270 nan 0.000 0.461 807 P HA -0.003 nan 4.420 nan 0.000 0.268 807 P C -0.569 176.753 177.300 0.036 0.000 1.205 807 P CA 0.014 63.142 63.100 0.045 0.000 0.771 807 P CB 0.647 32.367 31.700 0.033 0.000 0.858 808 R N -1.925 118.591 120.500 0.028 0.000 3.804 808 R HA -0.070 4.261 4.340 -0.016 0.000 0.459 808 R C -0.133 176.169 176.300 0.003 0.000 1.009 808 R CA 0.668 56.776 56.100 0.015 0.000 1.210 808 R CB -2.574 27.734 30.300 0.014 0.000 1.860 808 R HN 0.510 nan 8.270 nan 0.000 0.526 809 T N 2.996 117.553 114.554 0.003 0.000 2.888 809 T HA 0.201 4.541 4.350 -0.016 0.000 0.301 809 T C -2.240 172.420 174.700 -0.068 0.000 1.001 809 T CA -0.652 61.419 62.100 -0.048 0.000 1.147 809 T CB 0.869 69.698 68.868 -0.065 0.000 0.931 809 T HN -0.051 nan 8.240 nan 0.000 0.541 810 P HA 0.090 nan 4.420 nan 0.000 0.261 810 P C -1.927 175.316 177.300 -0.096 0.000 1.183 810 P CA -1.178 61.897 63.100 -0.042 0.000 0.761 810 P CB 0.137 31.864 31.700 0.044 0.000 0.785 811 P HA -0.195 nan 4.420 nan 0.000 0.217 811 P C 1.053 178.302 177.300 -0.085 0.000 1.148 811 P CA 1.473 64.540 63.100 -0.056 0.000 0.828 811 P CB 0.084 31.773 31.700 -0.018 0.000 0.783 812 E N -0.398 119.780 120.200 -0.037 0.000 2.150 812 E HA -0.099 4.242 4.350 -0.016 0.000 0.193 812 E C 2.127 178.585 176.600 -0.235 0.000 0.985 812 E CA 1.367 57.782 56.400 0.025 0.000 0.814 812 E CB -1.110 28.696 29.700 0.176 0.000 0.752 812 E HN 0.173 nan 8.360 nan 0.000 0.466 813 A N 0.645 123.168 122.820 -0.494 0.000 1.898 813 A HA -0.133 4.178 4.320 -0.016 0.000 0.216 813 A C 2.214 179.289 177.584 -0.847 0.000 1.181 813 A CA 1.119 52.465 52.037 -1.151 0.000 0.620 813 A CB -0.588 17.763 19.000 -1.081 0.000 0.819 813 A HN 0.197 nan 8.150 nan 0.000 0.442 814 I N -0.237 119.984 120.570 -0.583 0.000 2.315 814 I HA -0.252 3.909 4.170 -0.016 0.000 0.248 814 I C 2.944 178.785 176.117 -0.460 0.000 1.117 814 I CA 0.970 62.002 61.300 -0.445 0.000 1.404 814 I CB -0.360 37.557 38.000 -0.140 0.000 1.071 814 I HN 0.351 nan 8.210 nan 0.000 0.419 815 A N 0.954 123.577 122.820 -0.327 0.000 1.877 815 A HA -0.213 4.098 4.320 -0.016 0.000 0.216 815 A C 2.260 179.633 177.584 -0.352 0.000 1.186 815 A CA 1.531 53.428 52.037 -0.234 0.000 0.620 815 A CB -0.840 18.147 19.000 -0.021 0.000 0.822 815 A HN 0.372 nan 8.150 nan 0.000 0.443 816 L N -0.075 120.796 121.223 -0.586 0.000 2.012 816 L HA -0.185 4.146 4.340 -0.016 0.000 0.210 816 L C 2.481 179.007 176.870 -0.573 0.000 1.073 816 L CA 2.131 56.478 54.840 -0.823 0.000 0.748 816 L CB -1.179 40.222 42.059 -1.097 0.000 0.891 816 L HN 0.461 nan 8.230 nan 0.000 0.431 817 C N -0.285 118.625 119.300 -0.650 0.000 2.398 817 C HA -0.194 4.257 4.460 -0.016 0.000 0.276 817 C C 3.243 177.758 174.990 -0.792 0.000 1.222 817 C CA 1.443 60.058 59.018 -0.671 0.000 1.746 817 C CB -1.264 26.014 27.740 -0.770 0.000 2.039 817 C HN 0.839 nan 8.230 nan 0.000 0.470 818 S N 0.308 115.414 115.700 -0.990 0.000 2.442 818 S HA -0.100 4.361 4.470 -0.016 0.000 0.236 818 S C 1.691 176.128 174.600 -0.272 0.000 1.007 818 S CA 1.042 58.773 58.200 -0.781 0.000 0.965 818 S CB -0.364 62.402 63.200 -0.724 0.000 0.773 818 S HN 0.578 nan 8.310 nan 0.000 0.504 819 R N 0.405 120.758 120.500 -0.246 0.000 2.300 819 R HA 0.409 4.740 4.340 -0.016 0.000 0.199 819 R C 1.631 177.891 176.300 -0.067 0.000 0.920 819 R CA 0.183 56.222 56.100 -0.102 0.000 1.046 819 R CB -0.498 29.760 30.300 -0.071 0.000 0.984 819 R HN 0.477 nan 8.270 nan 0.000 0.493 820 L N -0.237 120.916 121.223 -0.118 0.000 2.362 820 L HA 0.199 4.530 4.340 -0.016 0.000 0.204 820 L C 0.853 177.720 176.870 -0.006 0.000 1.060 820 L CA 0.322 55.140 54.840 -0.037 0.000 0.827 820 L CB 0.065 42.094 42.059 -0.049 0.000 1.027 820 L HN -0.052 nan 8.230 nan 0.000 0.474 821 L N 1.903 123.051 121.223 -0.125 0.000 2.466 821 L HA 0.213 4.543 4.340 -0.016 0.000 0.248 821 L C -0.296 176.673 176.870 0.166 0.000 1.240 821 L CA 0.006 54.717 54.840 -0.215 0.000 1.180 821 L CB -0.186 41.700 42.059 -0.288 0.000 1.413 821 L HN 0.158 nan 8.230 nan 0.000 0.406 822 E N 0.067 120.470 120.200 0.338 0.000 2.227 822 E HA 0.167 4.508 4.350 -0.016 0.000 0.268 822 E C -0.160 176.646 176.600 0.343 0.000 0.907 822 E CA -0.689 55.876 56.400 0.275 0.000 0.786 822 E CB 2.011 31.833 29.700 0.203 0.000 1.191 822 E HN 0.182 nan 8.360 nan 0.000 0.411 823 Y N 1.153 121.606 120.300 0.255 0.000 2.114 823 Y HA -0.121 4.420 4.550 -0.014 0.000 0.284 823 Y C 1.416 177.363 175.900 0.079 0.000 1.143 823 Y CA 1.066 59.236 58.100 0.117 0.000 1.135 823 Y CB -0.323 38.178 38.460 0.069 0.000 0.980 823 Y HN 0.286 nan 8.280 nan 0.000 0.499 824 T N 3.528 118.239 114.554 0.262 0.000 2.761 824 T HA 0.020 4.360 4.350 -0.016 0.000 0.287 824 T C -1.661 173.128 174.700 0.148 0.000 0.931 824 T CA -0.922 61.273 62.100 0.158 0.000 1.164 824 T CB 0.791 69.733 68.868 0.123 0.000 0.876 824 T HN 0.093 nan 8.240 nan 0.000 0.534 825 P HA -0.173 nan 4.420 nan 0.000 0.216 825 P C 1.883 179.251 177.300 0.114 0.000 1.157 825 P CA 1.289 64.464 63.100 0.124 0.000 0.880 825 P CB -0.171 31.588 31.700 0.099 0.000 0.791 826 T N -3.438 111.169 114.554 0.089 0.000 3.007 826 T HA 0.042 4.383 4.350 -0.016 0.000 0.270 826 T C 1.773 176.519 174.700 0.077 0.000 1.107 826 T CA 0.985 63.130 62.100 0.073 0.000 1.118 826 T CB -0.937 67.963 68.868 0.054 0.000 0.889 826 T HN 0.033 nan 8.240 nan 0.000 0.506 827 A N 1.450 124.325 122.820 0.092 0.000 2.067 827 A HA 0.221 4.531 4.320 -0.016 0.000 0.217 827 A C 1.463 179.102 177.584 0.092 0.000 1.156 827 A CA -0.202 51.888 52.037 0.089 0.000 0.683 827 A CB -0.315 18.747 19.000 0.103 0.000 0.808 827 A HN 0.532 nan 8.150 nan 0.000 0.455 828 R N -0.190 120.379 120.500 0.116 0.000 2.643 828 R HA 0.375 4.705 4.340 -0.016 0.000 0.270 828 R C -0.495 175.852 176.300 0.078 0.000 1.061 828 R CA -0.364 55.804 56.100 0.114 0.000 1.107 828 R CB 0.313 30.715 30.300 0.171 0.000 0.999 828 R HN 0.325 nan 8.270 nan 0.000 0.460 829 L N 1.451 122.700 121.223 0.042 0.000 2.483 829 L HA 0.046 4.377 4.340 -0.016 0.000 0.275 829 L C 1.150 178.035 176.870 0.025 0.000 1.220 829 L CA 0.084 54.929 54.840 0.010 0.000 0.833 829 L CB 0.276 42.304 42.059 -0.051 0.000 1.102 829 L HN 0.762 nan 8.230 nan 0.000 0.490 830 T N -1.439 113.128 114.554 0.021 0.000 2.874 830 T HA 0.260 4.601 4.350 -0.016 0.000 0.281 830 T C -1.936 172.765 174.700 0.001 0.000 0.994 830 T CA -1.785 60.352 62.100 0.061 0.000 1.015 830 T CB 1.352 70.257 68.868 0.062 0.000 1.028 830 T HN 0.337 nan 8.240 nan 0.000 0.523 831 P HA -0.063 nan 4.420 nan 0.000 0.215 831 P C 1.651 178.921 177.300 -0.050 0.000 1.153 831 P CA 0.377 63.498 63.100 0.034 0.000 0.853 831 P CB -0.045 31.729 31.700 0.122 0.000 0.788 832 L N -0.039 121.185 121.223 0.002 0.000 2.046 832 L HA -0.158 4.173 4.340 -0.016 0.000 0.208 832 L C 2.126 178.972 176.870 -0.040 0.000 1.077 832 L CA 1.903 56.736 54.840 -0.011 0.000 0.747 832 L CB -1.188 40.868 42.059 -0.005 0.000 0.896 832 L HN -0.052 nan 8.230 nan 0.000 0.432 833 E N -1.001 119.175 120.200 -0.040 0.000 2.106 833 E HA -0.192 4.148 4.350 -0.016 0.000 0.192 833 E C 2.193 178.779 176.600 -0.024 0.000 0.984 833 E CA 0.992 57.378 56.400 -0.024 0.000 0.806 833 E CB -0.244 29.447 29.700 -0.015 0.000 0.750 833 E HN 0.611 nan 8.360 nan 0.000 0.458 834 A N 0.669 123.386 122.820 -0.172 0.000 1.902 834 A HA -0.206 4.104 4.320 -0.016 0.000 0.217 834 A C 2.385 180.000 177.584 0.052 0.000 1.181 834 A CA 1.185 53.041 52.037 -0.301 0.000 0.623 834 A CB -0.891 17.331 19.000 -1.296 0.000 0.818 834 A HN 0.379 nan 8.150 nan 0.000 0.443 835 C N -0.973 118.298 119.300 -0.049 0.000 2.411 835 C HA 0.030 4.481 4.460 -0.016 0.000 0.279 835 C C 3.031 178.225 174.990 0.339 0.000 1.288 835 C CA 0.904 59.934 59.018 0.021 0.000 1.764 835 C CB -1.290 26.394 27.740 -0.094 0.000 1.974 835 C HN 0.678 nan 8.230 nan 0.000 0.498 836 A N -1.415 121.545 122.820 0.232 0.000 2.251 836 A HA 0.042 4.353 4.320 -0.016 0.000 0.209 836 A C 0.921 178.649 177.584 0.240 0.000 1.187 836 A CA 0.156 52.319 52.037 0.210 0.000 0.823 836 A CB -0.726 18.319 19.000 0.075 0.000 0.846 836 A HN 0.778 nan 8.150 nan 0.000 0.486 837 H N 0.937 120.158 119.070 0.251 0.000 2.852 837 H HA 0.057 4.604 4.556 -0.015 0.000 0.362 837 H C 1.569 176.991 175.328 0.156 0.000 1.122 837 H CA 1.011 57.154 56.048 0.158 0.000 1.419 837 H CB 1.029 30.855 29.762 0.107 0.000 1.401 837 H HN 0.352 nan 8.280 nan 0.000 0.609 838 S N 3.750 119.314 115.700 -0.227 0.000 2.474 838 S HA -0.177 4.284 4.470 -0.016 0.000 0.235 838 S C 1.929 176.606 174.600 0.129 0.000 0.997 838 S CA 0.581 58.756 58.200 -0.042 0.000 0.949 838 S CB -0.442 62.660 63.200 -0.164 0.000 0.766 838 S HN 0.620 nan 8.310 nan 0.000 0.517 839 F N 2.165 122.200 119.950 0.142 0.000 2.269 839 F HA 0.155 4.672 4.527 -0.015 0.000 0.301 839 F C 0.914 176.536 175.800 -0.295 0.000 1.082 839 F CA 0.207 58.088 58.000 -0.198 0.000 1.360 839 F CB -0.440 38.250 39.000 -0.517 0.000 1.041 839 F HN 0.193 nan 8.300 nan 0.000 0.512 840 F N -0.002 119.987 119.950 0.065 0.000 2.693 840 F HA 0.125 4.643 4.527 -0.016 0.000 0.303 840 F C 1.761 177.525 175.800 -0.060 0.000 1.097 840 F CA -0.262 57.696 58.000 -0.070 0.000 1.330 840 F CB -0.877 38.221 39.000 0.163 0.000 1.067 840 F HN -0.136 nan 8.300 nan 0.000 0.565 841 D N 0.751 121.198 120.400 0.079 0.000 2.149 841 D HA -0.238 4.392 4.640 -0.016 0.000 0.198 841 D C 2.183 178.487 176.300 0.006 0.000 0.990 841 D CA 1.272 55.300 54.000 0.047 0.000 0.839 841 D CB -0.163 40.644 40.800 0.012 0.000 0.948 841 D HN 0.431 nan 8.370 nan 0.000 0.460 842 E N 0.254 120.423 120.200 -0.052 0.000 2.160 842 E HA -0.146 4.195 4.350 -0.016 0.000 0.195 842 E C 2.094 178.663 176.600 -0.051 0.000 0.991 842 E CA 0.516 56.873 56.400 -0.073 0.000 0.810 842 E CB -0.070 29.551 29.700 -0.132 0.000 0.742 842 E HN 0.273 nan 8.360 nan 0.000 0.466 843 L N -0.007 121.189 121.223 -0.046 0.000 2.275 843 L HA -0.085 4.246 4.340 -0.016 0.000 0.215 843 L C 2.348 179.304 176.870 0.144 0.000 1.119 843 L CA 0.866 55.678 54.840 -0.047 0.000 0.790 843 L CB -0.241 41.687 42.059 -0.217 0.000 0.919 843 L HN 0.061 nan 8.230 nan 0.000 0.443 844 R N -0.538 120.053 120.500 0.151 0.000 2.317 844 R HA 0.025 4.356 4.340 -0.016 0.000 0.208 844 R C 0.343 176.721 176.300 0.130 0.000 0.914 844 R CA -0.187 56.021 56.100 0.181 0.000 1.060 844 R CB -0.017 30.327 30.300 0.073 0.000 1.015 844 R HN 0.189 nan 8.270 nan 0.000 0.498 845 D N 1.551 121.983 120.400 0.052 0.000 2.390 845 D HA 0.011 4.642 4.640 -0.016 0.000 0.249 845 D C -1.402 174.806 176.300 -0.154 0.000 1.144 845 D CA -1.889 52.088 54.000 -0.039 0.000 0.880 845 D CB 1.549 42.316 40.800 -0.054 0.000 1.182 845 D HN -0.045 nan 8.370 nan 0.000 0.451 846 P HA -0.106 nan 4.420 nan 0.000 0.222 846 P C 0.153 177.254 177.300 -0.332 0.000 1.147 846 P CA 1.091 63.769 63.100 -0.703 0.000 0.790 846 P CB 0.240 31.590 31.700 -0.583 0.000 0.780 847 N N -0.889 117.697 118.700 -0.189 0.000 2.236 847 N HA 0.084 4.815 4.740 -0.016 0.000 0.196 847 N C 0.224 175.680 175.510 -0.091 0.000 1.114 847 N CA -0.344 52.634 53.050 -0.120 0.000 0.859 847 N CB 0.425 38.857 38.487 -0.093 0.000 0.982 847 N HN -0.058 nan 8.380 nan 0.000 0.493 848 V N 1.694 121.555 119.914 -0.088 0.000 2.673 848 V HA 0.039 4.150 4.120 -0.016 0.000 0.303 848 V C -0.316 175.737 176.094 -0.068 0.000 1.046 848 V CA 0.545 62.800 62.300 -0.076 0.000 1.126 848 V CB 0.533 32.317 31.823 -0.065 0.000 0.934 848 V HN 0.116 nan 8.190 nan 0.000 0.487 849 K N 5.277 125.629 120.400 -0.080 0.000 2.533 849 K HA 0.500 4.810 4.320 -0.016 0.000 0.272 849 K C -1.071 175.471 176.600 -0.096 0.000 0.985 849 K CA -0.770 55.475 56.287 -0.069 0.000 0.876 849 K CB 2.000 34.469 32.500 -0.051 0.000 1.452 849 K HN 0.562 nan 8.250 nan 0.000 0.439 850 L N 2.216 123.394 121.223 -0.075 0.000 2.452 850 L HA 0.109 4.440 4.340 -0.016 0.000 0.267 850 L C -1.230 175.596 176.870 -0.073 0.000 1.188 850 L CA -1.503 53.282 54.840 -0.093 0.000 0.821 850 L CB 0.186 42.244 42.059 -0.002 0.000 1.102 850 L HN 0.323 nan 8.230 nan 0.000 0.470 851 P HA -0.167 nan 4.420 nan 0.000 0.217 851 P C 0.587 177.902 177.300 0.025 0.000 1.148 851 P CA 1.321 64.402 63.100 -0.031 0.000 0.828 851 P CB -0.137 31.568 31.700 0.009 0.000 0.783 852 N N -1.274 117.462 118.700 0.061 0.000 2.471 852 N HA 0.023 4.754 4.740 -0.016 0.000 0.205 852 N C 1.174 176.701 175.510 0.029 0.000 1.251 852 N CA 0.538 53.622 53.050 0.056 0.000 0.843 852 N CB -0.735 37.799 38.487 0.078 0.000 1.044 852 N HN 0.079 nan 8.380 nan 0.000 0.461 853 G N 1.074 109.880 108.800 0.010 0.000 2.302 853 G HA2 -0.410 3.541 3.960 -0.016 0.000 0.263 853 G HA3 -0.410 3.541 3.960 -0.016 0.000 0.263 853 G C 0.295 175.195 174.900 -0.000 0.000 0.995 853 G CA 0.475 45.575 45.100 -0.000 0.000 0.622 853 G HN 0.603 nan 8.290 nan 0.000 0.538 854 R N 0.922 121.428 120.500 0.010 0.000 2.707 854 R HA 0.369 4.700 4.340 -0.016 0.000 0.270 854 R C -0.273 176.027 176.300 -0.000 0.000 1.083 854 R CA -0.286 55.820 56.100 0.011 0.000 1.182 854 R CB 0.144 30.459 30.300 0.026 0.000 1.084 854 R HN 0.164 nan 8.270 nan 0.000 0.528 855 D N 0.812 121.213 120.400 0.001 0.000 2.362 855 D HA 0.046 4.677 4.640 -0.016 0.000 0.242 855 D C -0.202 176.092 176.300 -0.010 0.000 1.132 855 D CA 0.269 54.266 54.000 -0.005 0.000 0.907 855 D CB 1.153 41.955 40.800 0.003 0.000 1.195 855 D HN 0.555 nan 8.370 nan 0.000 0.429 856 T N -0.235 114.304 114.554 -0.025 0.000 2.813 856 T HA 0.460 4.801 4.350 -0.016 0.000 0.297 856 T C -2.165 172.505 174.700 -0.049 0.000 1.036 856 T CA -1.263 60.810 62.100 -0.045 0.000 1.044 856 T CB 0.720 69.540 68.868 -0.080 0.000 0.993 856 T HN 0.115 nan 8.240 nan 0.000 0.535 857 P HA 0.415 nan 4.420 nan 0.000 0.277 857 P C -0.639 176.581 177.300 -0.134 0.000 1.276 857 P CA -0.776 62.283 63.100 -0.068 0.000 0.788 857 P CB -0.075 31.600 31.700 -0.042 0.000 1.114 858 A N 0.489 123.226 122.820 -0.139 0.000 2.524 858 A HA 0.192 4.503 4.320 -0.016 0.000 0.250 858 A C 0.663 178.061 177.584 -0.310 0.000 1.078 858 A CA 0.337 52.255 52.037 -0.197 0.000 0.761 858 A CB -1.110 17.790 19.000 -0.168 0.000 1.012 858 A HN 0.551 nan 8.150 nan 0.000 0.500 859 L N 1.193 122.084 121.223 -0.554 0.000 2.948 859 L HA 0.243 4.574 4.340 -0.016 0.000 0.259 859 L C 0.208 176.616 176.870 -0.769 0.000 1.136 859 L CA 0.332 54.724 54.840 -0.748 0.000 0.959 859 L CB 0.276 41.583 42.059 -1.253 0.000 1.370 859 L HN 0.788 nan 8.230 nan 0.000 0.552 860 F N -0.767 119.164 119.950 -0.030 0.000 2.724 860 F HA 0.195 4.712 4.527 -0.016 0.000 0.310 860 F C 0.878 176.698 175.800 0.033 0.000 1.107 860 F CA -0.692 57.358 58.000 0.083 0.000 1.218 860 F CB -0.145 38.931 39.000 0.126 0.000 1.042 860 F HN 0.084 nan 8.300 nan 0.000 0.540 861 N N 0.650 119.315 118.700 -0.059 0.000 3.243 861 N HA 0.095 4.826 4.740 -0.016 0.000 0.310 861 N C -0.681 174.783 175.510 -0.077 0.000 1.313 861 N CA -0.372 52.657 53.050 -0.035 0.000 1.204 861 N CB -0.279 38.151 38.487 -0.096 0.000 1.483 861 N HN 0.027 nan 8.380 nan 0.000 0.553 862 F N 1.516 121.507 119.950 0.069 0.000 2.529 862 F HA 0.064 4.581 4.527 -0.016 0.000 0.365 862 F C 1.720 177.557 175.800 0.062 0.000 1.102 862 F CA -0.298 57.747 58.000 0.074 0.000 1.271 862 F CB 0.779 39.837 39.000 0.097 0.000 1.120 862 F HN 0.194 nan 8.300 nan 0.000 0.579 863 T N -1.376 113.331 114.554 0.256 0.000 2.936 863 T HA 0.239 4.579 4.350 -0.016 0.000 0.282 863 T C 1.084 175.890 174.700 0.176 0.000 1.003 863 T CA -0.635 61.574 62.100 0.180 0.000 1.005 863 T CB 1.378 70.344 68.868 0.162 0.000 1.097 863 T HN 0.539 nan 8.240 nan 0.000 0.532 864 T N 0.551 115.176 114.554 0.118 0.000 2.720 864 T HA -0.157 4.184 4.350 -0.016 0.000 0.268 864 T C 1.965 176.703 174.700 0.063 0.000 1.037 864 T CA 1.890 64.037 62.100 0.078 0.000 1.144 864 T CB -0.485 68.415 68.868 0.052 0.000 0.864 864 T HN 0.742 nan 8.240 nan 0.000 0.444 865 Q N 1.466 121.309 119.800 0.071 0.000 2.014 865 Q HA -0.158 4.172 4.340 -0.016 0.000 0.207 865 Q C 2.138 178.152 176.000 0.023 0.000 0.993 865 Q CA 2.125 57.924 55.803 -0.006 0.000 0.850 865 Q CB -0.469 28.286 28.738 0.028 0.000 0.916 865 Q HN 0.623 nan 8.270 nan 0.000 0.417 866 E N -0.843 119.473 120.200 0.193 0.000 2.130 866 E HA -0.178 4.162 4.350 -0.016 0.000 0.196 866 E C 1.602 178.312 176.600 0.184 0.000 0.998 866 E CA 1.321 57.885 56.400 0.274 0.000 0.806 866 E CB -0.092 29.872 29.700 0.439 0.000 0.738 866 E HN 0.455 nan 8.360 nan 0.000 0.459 867 L N 0.257 121.559 121.223 0.131 0.000 2.567 867 L HA 0.006 4.337 4.340 -0.016 0.000 0.225 867 L C 2.350 179.222 176.870 0.003 0.000 1.119 867 L CA 0.416 55.278 54.840 0.038 0.000 0.871 867 L CB -0.056 42.007 42.059 0.005 0.000 1.036 867 L HN 0.122 nan 8.230 nan 0.000 0.459 868 S N -0.000 115.698 115.700 -0.003 0.000 2.389 868 S HA -0.322 4.139 4.470 -0.016 0.000 0.231 868 S C 2.195 176.780 174.600 -0.026 0.000 1.052 868 S CA 1.794 59.977 58.200 -0.029 0.000 1.053 868 S CB -0.911 62.248 63.200 -0.067 0.000 0.886 868 S HN 0.587 nan 8.310 nan 0.000 0.456 869 S N 1.526 117.215 115.700 -0.018 0.000 2.442 869 S HA -0.052 4.409 4.470 -0.016 0.000 0.236 869 S C 0.805 175.399 174.600 -0.010 0.000 1.007 869 S CA 1.098 59.293 58.200 -0.008 0.000 0.965 869 S CB -0.521 62.686 63.200 0.013 0.000 0.773 869 S HN 0.615 nan 8.310 nan 0.000 0.504 870 N N 0.233 118.921 118.700 -0.019 0.000 3.211 870 N HA 0.270 5.000 4.740 -0.016 0.000 0.183 870 N C -2.867 172.619 175.510 -0.040 0.000 1.447 870 N CA -1.085 51.950 53.050 -0.026 0.000 0.840 870 N CB 0.807 39.280 38.487 -0.024 0.000 1.611 870 N HN -0.078 nan 8.380 nan 0.000 0.610 871 P HA -0.091 nan 4.420 nan 0.000 0.216 871 P C -1.445 175.825 177.300 -0.051 0.000 1.154 871 P CA 1.338 64.414 63.100 -0.040 0.000 0.865 871 P CB -0.374 31.312 31.700 -0.024 0.000 0.789 872 P HA -0.096 nan 4.420 nan 0.000 0.223 872 P C 1.338 178.603 177.300 -0.059 0.000 1.144 872 P CA 0.969 64.042 63.100 -0.044 0.000 0.783 872 P CB -0.555 31.126 31.700 -0.032 0.000 0.771 873 L N -1.168 120.011 121.223 -0.074 0.000 2.362 873 L HA -0.119 4.212 4.340 -0.016 0.000 0.219 873 L C 2.292 179.082 176.870 -0.134 0.000 1.134 873 L CA 0.930 55.714 54.840 -0.093 0.000 0.807 873 L CB -0.867 41.131 42.059 -0.102 0.000 0.927 873 L HN -0.002 nan 8.230 nan 0.000 0.447 874 A N 0.205 122.935 122.820 -0.149 0.000 2.024 874 A HA -0.227 4.083 4.320 -0.016 0.000 0.220 874 A C 2.361 179.879 177.584 -0.110 0.000 1.164 874 A CA 2.067 54.003 52.037 -0.169 0.000 0.643 874 A CB -0.819 18.109 19.000 -0.119 0.000 0.806 874 A HN 0.540 nan 8.150 nan 0.000 0.451 875 T N -2.617 111.889 114.554 -0.080 0.000 3.007 875 T HA 0.040 4.380 4.350 -0.016 0.000 0.270 875 T C 1.572 176.235 174.700 -0.062 0.000 1.107 875 T CA 1.472 63.534 62.100 -0.063 0.000 1.118 875 T CB -0.337 68.502 68.868 -0.048 0.000 0.889 875 T HN 0.419 nan 8.240 nan 0.000 0.506 876 I N -0.484 120.048 120.570 -0.063 0.000 3.194 876 I HA 0.217 4.378 4.170 -0.016 0.000 0.271 876 I C 2.271 178.372 176.117 -0.026 0.000 1.150 876 I CA 0.082 61.359 61.300 -0.038 0.000 1.440 876 I CB 0.019 38.008 38.000 -0.018 0.000 1.276 876 I HN 0.112 nan 8.210 nan 0.000 0.457 877 L N 1.201 122.390 121.223 -0.056 0.000 2.079 877 L HA -0.109 4.222 4.340 -0.016 0.000 0.210 877 L C 0.817 177.740 176.870 0.088 0.000 1.081 877 L CA 1.296 56.129 54.840 -0.011 0.000 0.752 877 L CB -0.228 41.585 42.059 -0.410 0.000 0.896 877 L HN 0.161 nan 8.230 nan 0.000 0.433 878 I N 1.642 122.188 120.570 -0.040 0.000 2.306 878 I HA 0.196 4.356 4.170 -0.016 0.000 0.288 878 I C -2.066 173.897 176.117 -0.257 0.000 1.036 878 I CA -2.000 59.242 61.300 -0.097 0.000 1.221 878 I CB 0.895 38.884 38.000 -0.019 0.000 1.385 878 I HN -0.143 nan 8.210 nan 0.000 0.472 879 P HA 0.179 nan 4.420 nan 0.000 0.272 879 P C -2.276 174.802 177.300 -0.369 0.000 1.223 879 P CA -1.430 61.416 63.100 -0.424 0.000 0.784 879 P CB 0.430 31.800 31.700 -0.550 0.000 0.923 880 P HA -0.237 nan 4.420 nan 0.000 0.216 880 P C 1.472 178.706 177.300 -0.110 0.000 1.157 880 P CA 2.094 65.129 63.100 -0.109 0.000 0.880 880 P CB -0.774 30.902 31.700 -0.039 0.000 0.791 881 H N -1.230 117.773 119.070 -0.111 0.000 2.489 881 H HA 0.071 4.617 4.556 -0.016 0.000 0.295 881 H C 1.534 176.815 175.328 -0.078 0.000 1.082 881 H CA 1.358 57.357 56.048 -0.083 0.000 1.295 881 H CB -1.023 28.694 29.762 -0.075 0.000 1.380 881 H HN 0.077 nan 8.280 nan 0.000 0.548 882 A N 0.845 123.277 122.820 -0.646 0.000 2.208 882 A HA 0.121 4.432 4.320 -0.016 0.000 0.209 882 A C 1.860 179.344 177.584 -0.167 0.000 1.161 882 A CA 0.221 52.010 52.037 -0.414 0.000 0.782 882 A CB -0.109 18.546 19.000 -0.575 0.000 0.816 882 A HN 0.491 nan 8.150 nan 0.000 0.477 883 R N -0.677 119.739 120.500 -0.140 0.000 2.397 883 R HA 0.341 4.671 4.340 -0.016 0.000 0.241 883 R C -0.456 175.824 176.300 -0.033 0.000 0.914 883 R CA -0.226 55.834 56.100 -0.068 0.000 1.071 883 R CB 0.224 30.483 30.300 -0.069 0.000 1.116 883 R HN 0.393 nan 8.270 nan 0.000 0.524 884 I N 1.895 122.452 120.570 -0.023 0.000 2.598 884 I HA -0.113 4.047 4.170 -0.016 0.000 0.284 884 I C 1.739 177.859 176.117 0.005 0.000 1.140 884 I CA 0.330 61.630 61.300 0.000 0.000 1.420 884 I CB 0.897 38.909 38.000 0.020 0.000 1.387 884 I HN 0.194 nan 8.210 nan 0.000 0.553 885 Q N 5.214 125.016 119.800 0.005 0.000 1.975 885 Q HA -0.112 4.218 4.340 -0.016 0.000 0.205 885 Q C 1.035 177.042 176.000 0.011 0.000 0.990 885 Q CA 1.494 57.301 55.803 0.007 0.000 0.845 885 Q CB 0.039 28.780 28.738 0.005 0.000 0.913 885 Q HN 0.895 nan 8.270 nan 0.000 0.420 886 A N 0.000 122.827 122.820 0.011 0.000 2.254 886 A HA 0.000 4.311 4.320 -0.016 0.000 0.244 886 A CA 0.000 52.045 52.037 0.013 0.000 0.836 886 A CB 0.000 19.011 19.000 0.018 0.000 0.831 886 A HN 0.000 nan 8.150 nan 0.000 0.486