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 3k4e_1_C DATA FIRST_RESID 515 DATA SEQUENCE SPLLEQLRNS XXXXXXXXNM SLKDIFGHSL EFCKDQHGSR FIQRELATSP DATA SEQUENCE ASEKEVIFNE IRDDAIELSN DVFGNYVIQK FFEFGSKIQK NTLVDQFKGN DATA SEQUENCE MKQLSLQMYA CRVIQKALEY IDSNQRIELV LELSDSVLQM IKDQNGNHVI DATA SEQUENCE QKAIETIPIE KLPFILSSLT GHIYHLSTHS YGCRVIQRLL EFGSSEDQES DATA SEQUENCE ILNELKDFIP YLIQDQYGNY VIQYVLQQDQ FTNKEMVDIK QEIIETVANN DATA SEQUENCE VVEYSKHKFA SNVVEKSILY GSKNQKDLII SKILPRDKNH ALNLEDDSPM DATA SEQUENCE ILMIKDQFAN YVIQKLVNVS EGEGKKLIVI AIRAYLDKLX XXXXXXXXXL DATA SEQUENCE ASVEKLAALV E 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 515 S HA 0.000 nan 4.470 nan 0.000 0.327 515 S C 0.000 174.519 174.600 -0.135 0.000 1.055 515 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 515 S CB 0.000 63.093 63.200 -0.178 0.000 0.593 516 P HA -0.035 nan 4.420 nan 0.000 0.215 516 P C 1.308 178.566 177.300 -0.069 0.000 1.157 516 P CA 1.000 64.049 63.100 -0.086 0.000 0.868 516 P CB 0.092 31.751 31.700 -0.069 0.000 0.788 517 L N -1.726 119.458 121.223 -0.064 0.000 2.141 517 L HA -0.128 4.213 4.340 0.002 0.000 0.209 517 L C 2.430 179.347 176.870 0.077 0.000 1.094 517 L CA 1.055 55.934 54.840 0.064 0.000 0.763 517 L CB -0.762 41.422 42.059 0.208 0.000 0.908 517 L HN -0.022 nan 8.230 nan 0.000 0.437 518 L N -0.572 120.580 121.223 -0.119 0.000 2.156 518 L HA -0.169 4.173 4.340 0.002 0.000 0.208 518 L C 2.379 179.143 176.870 -0.177 0.000 1.095 518 L CA 1.125 55.787 54.840 -0.296 0.000 0.770 518 L CB -0.319 41.492 42.059 -0.413 0.000 0.914 518 L HN 0.261 nan 8.230 nan 0.000 0.439 519 E N -0.514 119.609 120.200 -0.128 0.000 2.208 519 E HA -0.244 4.107 4.350 0.002 0.000 0.193 519 E C 2.052 178.600 176.600 -0.086 0.000 0.988 519 E CA 0.561 56.898 56.400 -0.105 0.000 0.828 519 E CB 0.034 29.683 29.700 -0.085 0.000 0.763 519 E HN 0.451 nan 8.360 nan 0.000 0.478 520 Q N 0.397 120.158 119.800 -0.065 0.000 2.297 520 Q HA -0.114 4.227 4.340 0.002 0.000 0.204 520 Q C 2.026 177.982 176.000 -0.073 0.000 0.962 520 Q CA 0.465 56.235 55.803 -0.054 0.000 0.879 520 Q CB 0.205 28.925 28.738 -0.030 0.000 0.947 520 Q HN 0.207 nan 8.270 nan 0.000 0.462 521 L N 0.715 121.885 121.223 -0.089 0.000 2.102 521 L HA -0.086 4.255 4.340 0.002 0.000 0.202 521 L C 2.392 179.182 176.870 -0.134 0.000 1.076 521 L CA 1.606 56.368 54.840 -0.130 0.000 0.761 521 L CB -0.264 41.716 42.059 -0.131 0.000 0.921 521 L HN 0.137 nan 8.230 nan 0.000 0.444 522 R N -1.218 119.191 120.500 -0.152 0.000 2.115 522 R HA -0.002 4.340 4.340 0.002 0.000 0.226 522 R C 0.977 177.192 176.300 -0.142 0.000 1.100 522 R CA 1.404 57.392 56.100 -0.188 0.000 0.980 522 R CB -0.734 29.417 30.300 -0.248 0.000 0.875 522 R HN 0.298 nan 8.270 nan 0.000 0.445 523 N N 0.471 119.105 118.700 -0.110 0.000 2.313 523 N HA 0.076 4.817 4.740 0.002 0.000 0.207 523 N C -0.590 174.880 175.510 -0.066 0.000 1.141 523 N CA 0.195 53.195 53.050 -0.083 0.000 0.830 523 N CB 1.102 39.545 38.487 -0.072 0.000 1.008 523 N HN 0.212 nan 8.380 nan 0.000 0.481 534 M N 0.790 120.387 119.600 -0.006 0.000 2.369 534 M HA 0.545 5.027 4.480 0.002 0.000 0.291 534 M C 0.396 176.822 176.300 0.209 0.000 1.178 534 M CA -0.455 54.855 55.300 0.017 0.000 0.996 534 M CB 1.288 33.811 32.600 -0.128 0.000 1.472 534 M HN 0.755 nan 8.290 nan 0.000 0.496 535 S N -0.527 115.300 115.700 0.211 0.000 2.732 535 S HA 0.520 4.991 4.470 0.002 0.000 0.293 535 S C 0.326 175.051 174.600 0.208 0.000 1.159 535 S CA -0.999 57.355 58.200 0.256 0.000 0.847 535 S CB 0.745 64.003 63.200 0.097 0.000 1.169 535 S HN 0.709 nan 8.310 nan 0.000 0.501 536 L N 0.922 122.201 121.223 0.093 0.000 2.456 536 L HA -0.036 4.305 4.340 0.002 0.000 0.224 536 L C 2.400 179.308 176.870 0.064 0.000 1.148 536 L CA 1.157 56.029 54.840 0.055 0.000 0.825 536 L CB -0.677 41.375 42.059 -0.012 0.000 0.937 536 L HN 0.804 nan 8.230 nan 0.000 0.450 537 K N -1.151 119.282 120.400 0.055 0.000 2.296 537 K HA -0.069 4.252 4.320 0.002 0.000 0.200 537 K C 0.859 177.495 176.600 0.061 0.000 1.048 537 K CA 0.921 57.238 56.287 0.049 0.000 0.966 537 K CB -0.068 32.442 32.500 0.018 0.000 0.754 537 K HN 0.170 nan 8.250 nan 0.000 0.466 538 D N 1.888 122.319 120.400 0.051 0.000 2.347 538 D HA 0.001 4.642 4.640 0.002 0.000 0.215 538 D C 1.304 177.627 176.300 0.038 0.000 0.976 538 D CA 0.744 54.768 54.000 0.039 0.000 0.884 538 D CB 0.184 40.993 40.800 0.017 0.000 0.915 538 D HN 0.529 nan 8.370 nan 0.000 0.526 539 I N -2.470 118.104 120.570 0.007 0.000 3.399 539 I HA 0.273 4.444 4.170 0.002 0.000 0.345 539 I C 0.856 176.995 176.117 0.036 0.000 1.512 539 I CA -0.645 60.619 61.300 -0.060 0.000 1.047 539 I CB -0.159 37.572 38.000 -0.448 0.000 1.552 539 I HN -0.327 nan 8.210 nan 0.000 0.494 540 F N 2.246 122.176 119.950 -0.033 0.000 2.407 540 F HA 0.241 4.769 4.527 0.002 0.000 0.299 540 F C 1.956 177.700 175.800 -0.094 0.000 1.097 540 F CA 1.418 59.391 58.000 -0.045 0.000 1.422 540 F CB 0.130 39.109 39.000 -0.034 0.000 1.067 540 F HN 0.235 nan 8.300 nan 0.000 0.539 541 G N -1.589 107.070 108.800 -0.236 0.000 2.492 541 G HA2 -0.108 3.854 3.960 0.002 0.000 0.214 541 G HA3 -0.108 3.854 3.960 0.002 0.000 0.214 541 G C -0.109 174.352 174.900 -0.731 0.000 1.147 541 G CA 0.356 45.086 45.100 -0.616 0.000 0.809 541 G HN 0.544 nan 8.290 nan 0.000 0.533 542 H N -0.416 118.641 119.070 -0.021 0.000 2.535 542 H HA 0.462 5.019 4.556 0.002 0.000 0.232 542 H C 1.175 176.600 175.328 0.161 0.000 1.405 542 H CA -0.311 55.789 56.048 0.086 0.000 1.224 542 H CB 1.081 30.961 29.762 0.196 0.000 1.763 542 H HN 0.072 nan 8.280 nan 0.000 0.529 543 S N 0.417 116.167 115.700 0.084 0.000 2.362 543 S HA -0.106 4.365 4.470 0.002 0.000 0.221 543 S C 1.978 176.684 174.600 0.176 0.000 1.032 543 S CA 0.633 58.898 58.200 0.108 0.000 0.973 543 S CB 0.058 63.262 63.200 0.006 0.000 0.849 543 S HN 0.414 nan 8.310 nan 0.000 0.465 544 L N 2.240 123.518 121.223 0.092 0.000 2.131 544 L HA -0.026 4.315 4.340 0.002 0.000 0.210 544 L C 2.207 179.153 176.870 0.127 0.000 1.092 544 L CA 1.780 56.668 54.840 0.079 0.000 0.759 544 L CB -0.486 41.583 42.059 0.015 0.000 0.903 544 L HN 0.335 nan 8.230 nan 0.000 0.435 545 E N -1.434 118.868 120.200 0.170 0.000 2.152 545 E HA -0.229 4.123 4.350 0.002 0.000 0.192 545 E C 1.995 178.676 176.600 0.136 0.000 0.983 545 E CA 0.953 57.441 56.400 0.147 0.000 0.818 545 E CB -0.184 29.621 29.700 0.175 0.000 0.758 545 E HN 0.546 nan 8.360 nan 0.000 0.467 546 F N 0.190 120.192 119.950 0.086 0.000 2.234 546 F HA -0.101 4.427 4.527 0.002 0.000 0.296 546 F C 2.421 178.284 175.800 0.105 0.000 1.089 546 F CA 0.704 58.761 58.000 0.096 0.000 1.343 546 F CB -0.160 38.924 39.000 0.139 0.000 1.040 546 F HN 0.203 nan 8.300 nan 0.000 0.498 547 C N -0.019 119.452 119.300 0.284 0.000 2.446 547 C HA -0.146 4.316 4.460 0.002 0.000 0.277 547 C C 2.572 177.676 174.990 0.191 0.000 1.275 547 C CA 0.875 60.029 59.018 0.227 0.000 1.727 547 C CB -0.934 26.922 27.740 0.194 0.000 2.010 547 C HN 0.357 nan 8.230 nan 0.000 0.486 548 K N 0.224 120.713 120.400 0.147 0.000 2.288 548 K HA -0.046 4.275 4.320 0.002 0.000 0.201 548 K C 0.347 177.046 176.600 0.165 0.000 1.048 548 K CA 0.581 56.958 56.287 0.150 0.000 0.956 548 K CB -0.119 32.438 32.500 0.095 0.000 0.746 548 K HN 0.486 nan 8.250 nan 0.000 0.461 549 D N 0.251 120.669 120.400 0.030 0.000 2.304 549 D HA -0.027 4.614 4.640 0.002 0.000 0.247 549 D C 0.892 177.003 176.300 -0.315 0.000 1.089 549 D CA 0.046 53.966 54.000 -0.132 0.000 0.910 549 D CB 1.324 42.001 40.800 -0.205 0.000 1.199 549 D HN -0.021 nan 8.370 nan 0.000 0.426 550 Q N 1.771 121.093 119.800 -0.797 0.000 1.990 550 Q HA -0.193 4.149 4.340 0.002 0.000 0.200 550 Q C 1.346 177.005 176.000 -0.569 0.000 0.980 550 Q CA 1.197 56.279 55.803 -1.201 0.000 0.832 550 Q CB -0.030 27.719 28.738 -1.648 0.000 0.897 550 Q HN 0.638 nan 8.270 nan 0.000 0.427 551 H N -1.071 117.809 119.070 -0.315 0.000 2.423 551 H HA -0.045 4.512 4.556 0.002 0.000 0.297 551 H C 1.952 177.255 175.328 -0.042 0.000 1.075 551 H CA 1.299 57.251 56.048 -0.159 0.000 1.342 551 H CB -0.235 29.433 29.762 -0.156 0.000 1.395 551 H HN 0.515 nan 8.280 nan 0.000 0.530 552 G N -0.266 108.544 108.800 0.016 0.000 2.421 552 G HA2 -0.227 3.735 3.960 0.002 0.000 0.217 552 G HA3 -0.227 3.735 3.960 0.002 0.000 0.217 552 G C 2.023 177.142 174.900 0.366 0.000 1.143 552 G CA 0.875 46.079 45.100 0.173 0.000 0.784 552 G HN 0.386 nan 8.290 nan 0.000 0.541 553 S N 0.386 116.187 115.700 0.169 0.000 2.357 553 S HA -0.057 4.414 4.470 0.002 0.000 0.221 553 S C 2.501 177.184 174.600 0.138 0.000 1.031 553 S CA 1.004 59.313 58.200 0.181 0.000 0.982 553 S CB -0.222 63.077 63.200 0.165 0.000 0.853 553 S HN 0.436 nan 8.310 nan 0.000 0.458 554 R N -0.305 120.235 120.500 0.066 0.000 2.127 554 R HA -0.105 4.237 4.340 0.002 0.000 0.238 554 R C 2.093 178.454 176.300 0.102 0.000 1.134 554 R CA 1.712 57.832 56.100 0.034 0.000 0.975 554 R CB -0.655 29.643 30.300 -0.003 0.000 0.865 554 R HN 0.563 nan 8.270 nan 0.000 0.447 555 F N 1.559 121.541 119.950 0.054 0.000 2.146 555 F HA -0.086 4.442 4.527 0.002 0.000 0.298 555 F C 1.929 177.750 175.800 0.035 0.000 1.096 555 F CA 1.219 59.257 58.000 0.063 0.000 1.275 555 F CB -0.147 38.936 39.000 0.137 0.000 1.008 555 F HN -0.160 nan 8.300 nan 0.000 0.480 556 I N 0.197 120.723 120.570 -0.073 0.000 2.353 556 I HA -0.269 3.902 4.170 0.002 0.000 0.248 556 I C 2.310 178.299 176.117 -0.214 0.000 1.119 556 I CA 1.159 62.327 61.300 -0.220 0.000 1.417 556 I CB -0.633 37.395 38.000 0.047 0.000 1.078 556 I HN 0.231 nan 8.210 nan 0.000 0.421 557 Q N 0.363 120.106 119.800 -0.095 0.000 2.096 557 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 557 Q C 2.344 178.227 176.000 -0.195 0.000 0.982 557 Q CA 1.502 57.250 55.803 -0.092 0.000 0.850 557 Q CB -0.252 28.484 28.738 -0.003 0.000 0.901 557 Q HN 0.384 nan 8.270 nan 0.000 0.422 558 R N 0.473 120.855 120.500 -0.197 0.000 2.073 558 R HA -0.159 4.182 4.340 0.002 0.000 0.234 558 R C 1.924 178.031 176.300 -0.321 0.000 1.134 558 R CA 1.278 57.250 56.100 -0.213 0.000 0.952 558 R CB 0.146 30.363 30.300 -0.139 0.000 0.850 558 R HN 0.225 nan 8.270 nan 0.000 0.433 559 E N 0.551 120.487 120.200 -0.440 0.000 2.107 559 E HA -0.133 4.218 4.350 0.002 0.000 0.191 559 E C 2.086 178.441 176.600 -0.410 0.000 0.982 559 E CA 0.719 56.852 56.400 -0.444 0.000 0.809 559 E CB -0.113 29.221 29.700 -0.610 0.000 0.756 559 E HN 0.391 nan 8.360 nan 0.000 0.459 560 L N 0.586 121.543 121.223 -0.443 0.000 2.265 560 L HA -0.137 4.204 4.340 0.002 0.000 0.215 560 L C 2.336 178.769 176.870 -0.729 0.000 1.117 560 L CA 0.872 55.415 54.840 -0.495 0.000 0.782 560 L CB -0.388 41.364 42.059 -0.513 0.000 0.914 560 L HN 0.051 nan 8.230 nan 0.000 0.441 561 A N -0.419 121.858 122.820 -0.905 0.000 2.016 561 A HA -0.119 4.203 4.320 0.002 0.000 0.217 561 A C 2.260 179.452 177.584 -0.654 0.000 1.162 561 A CA 1.813 53.011 52.037 -1.398 0.000 0.662 561 A CB -0.409 17.982 19.000 -1.015 0.000 0.812 561 A HN 0.486 nan 8.150 nan 0.000 0.450 562 T N -4.351 109.960 114.554 -0.405 0.000 2.969 562 T HA 0.211 4.562 4.350 0.002 0.000 0.250 562 T C 0.839 175.436 174.700 -0.172 0.000 1.021 562 T CA 0.471 62.437 62.100 -0.224 0.000 1.003 562 T CB -0.194 68.573 68.868 -0.168 0.000 1.040 562 T HN 0.104 nan 8.240 nan 0.000 0.492 563 S N 4.088 119.667 115.700 -0.202 0.000 2.568 563 S HA 0.349 4.821 4.470 0.002 0.000 0.282 563 S C -2.049 172.491 174.600 -0.099 0.000 1.338 563 S CA -0.846 57.270 58.200 -0.140 0.000 1.045 563 S CB 0.515 63.622 63.200 -0.154 0.000 0.873 563 S HN 0.423 nan 8.310 nan 0.000 0.516 564 P HA 0.178 nan 4.420 nan 0.000 0.273 564 P C 0.457 177.741 177.300 -0.026 0.000 1.250 564 P CA -0.322 62.756 63.100 -0.037 0.000 0.793 564 P CB 0.451 32.136 31.700 -0.026 0.000 1.011 565 A N 1.054 123.866 122.820 -0.013 0.000 1.940 565 A HA -0.166 4.155 4.320 0.002 0.000 0.219 565 A C 2.350 179.940 177.584 0.011 0.000 1.176 565 A CA 2.188 54.223 52.037 -0.003 0.000 0.631 565 A CB -1.644 17.354 19.000 -0.004 0.000 0.814 565 A HN 0.568 nan 8.150 nan 0.000 0.446 566 S N -0.389 115.315 115.700 0.006 0.000 2.355 566 S HA -0.149 4.322 4.470 0.002 0.000 0.222 566 S C 1.828 176.447 174.600 0.031 0.000 1.031 566 S CA 1.435 59.644 58.200 0.014 0.000 0.993 566 S CB -0.309 62.891 63.200 0.001 0.000 0.859 566 S HN 0.715 nan 8.310 nan 0.000 0.453 567 E N 0.922 121.133 120.200 0.018 0.000 2.150 567 E HA -0.093 4.258 4.350 0.002 0.000 0.193 567 E C 2.021 178.659 176.600 0.064 0.000 0.985 567 E CA 0.743 57.160 56.400 0.029 0.000 0.814 567 E CB -0.038 29.659 29.700 -0.006 0.000 0.752 567 E HN 0.428 nan 8.360 nan 0.000 0.466 568 K N 0.754 121.189 120.400 0.059 0.000 2.103 568 K HA -0.107 4.214 4.320 0.002 0.000 0.204 568 K C 1.984 178.746 176.600 0.270 0.000 1.052 568 K CA 0.895 57.261 56.287 0.131 0.000 0.945 568 K CB 0.046 32.577 32.500 0.052 0.000 0.722 568 K HN 0.109 nan 8.250 nan 0.000 0.443 569 E N 0.495 120.797 120.200 0.169 0.000 2.106 569 E HA -0.141 4.210 4.350 0.002 0.000 0.192 569 E C 1.994 178.720 176.600 0.210 0.000 0.984 569 E CA 0.878 57.383 56.400 0.174 0.000 0.806 569 E CB 0.062 29.816 29.700 0.090 0.000 0.750 569 E HN 0.008 nan 8.360 nan 0.000 0.458 570 V N 1.602 121.623 119.914 0.179 0.000 2.343 570 V HA -0.248 3.874 4.120 0.002 0.000 0.247 570 V C 2.161 178.389 176.094 0.222 0.000 1.051 570 V CA 1.217 63.643 62.300 0.210 0.000 1.036 570 V CB -0.292 31.646 31.823 0.192 0.000 0.654 570 V HN 0.290 nan 8.190 nan 0.000 0.451 571 I N -0.775 119.931 120.570 0.226 0.000 2.202 571 I HA -0.201 3.970 4.170 0.002 0.000 0.242 571 I C 2.303 178.503 176.117 0.138 0.000 1.091 571 I CA 1.736 63.160 61.300 0.205 0.000 1.368 571 I CB -1.257 36.923 38.000 0.300 0.000 1.058 571 I HN 0.336 nan 8.210 nan 0.000 0.410 572 F N 2.740 122.704 119.950 0.023 0.000 2.075 572 F HA -0.231 4.297 4.527 0.002 0.000 0.297 572 F C 2.310 177.980 175.800 -0.217 0.000 1.113 572 F CA 1.716 59.517 58.000 -0.332 0.000 1.218 572 F CB -0.325 38.445 39.000 -0.382 0.000 0.984 572 F HN 0.120 nan 8.300 nan 0.000 0.472 573 N N 0.458 119.198 118.700 0.067 0.000 2.443 573 N HA -0.179 4.562 4.740 0.002 0.000 0.184 573 N C 1.726 177.164 175.510 -0.121 0.000 1.037 573 N CA 1.163 54.207 53.050 -0.010 0.000 0.896 573 N CB -0.408 38.144 38.487 0.108 0.000 0.959 573 N HN 0.603 nan 8.380 nan 0.000 0.442 574 E N 0.761 120.883 120.200 -0.131 0.000 2.075 574 E HA -0.007 4.345 4.350 0.002 0.000 0.190 574 E C 1.595 178.061 176.600 -0.223 0.000 0.969 574 E CA 0.355 56.650 56.400 -0.176 0.000 0.815 574 E CB 0.178 29.756 29.700 -0.203 0.000 0.776 574 E HN 0.427 nan 8.360 nan 0.000 0.457 575 I N -0.714 119.694 120.570 -0.270 0.000 3.861 575 I HA 0.155 4.326 4.170 0.002 0.000 0.329 575 I C 1.883 177.749 176.117 -0.418 0.000 1.321 575 I CA -0.200 60.937 61.300 -0.272 0.000 1.126 575 I CB -0.014 37.879 38.000 -0.178 0.000 1.018 575 I HN -0.058 nan 8.210 nan 0.000 0.407 576 R N 0.293 120.434 120.500 -0.597 0.000 2.152 576 R HA -0.094 4.247 4.340 0.002 0.000 0.232 576 R C 0.836 176.904 176.300 -0.386 0.000 1.117 576 R CA 1.505 57.162 56.100 -0.738 0.000 0.981 576 R CB -0.694 29.085 30.300 -0.867 0.000 0.870 576 R HN 0.319 nan 8.270 nan 0.000 0.451 577 D N 1.108 121.350 120.400 -0.263 0.000 2.234 577 D HA -0.058 4.583 4.640 0.002 0.000 0.205 577 D C 0.204 176.430 176.300 -0.124 0.000 0.962 577 D CA 0.923 54.825 54.000 -0.163 0.000 0.855 577 D CB -0.001 40.725 40.800 -0.123 0.000 0.951 577 D HN 0.295 nan 8.370 nan 0.000 0.500 578 D N 0.094 120.414 120.400 -0.132 0.000 2.738 578 D HA 0.235 4.876 4.640 0.002 0.000 0.246 578 D C 1.210 177.473 176.300 -0.063 0.000 1.270 578 D CA -0.100 53.853 54.000 -0.077 0.000 0.833 578 D CB 0.796 41.560 40.800 -0.061 0.000 1.040 578 D HN -0.006 nan 8.370 nan 0.000 0.487 579 A N 0.478 123.247 122.820 -0.085 0.000 1.929 579 A HA -0.077 4.244 4.320 0.002 0.000 0.216 579 A C 2.036 179.674 177.584 0.090 0.000 1.176 579 A CA 0.581 52.594 52.037 -0.040 0.000 0.628 579 A CB -0.091 18.833 19.000 -0.125 0.000 0.816 579 A HN 0.176 nan 8.150 nan 0.000 0.444 580 I N 0.062 120.688 120.570 0.095 0.000 2.252 580 I HA -0.196 3.975 4.170 0.002 0.000 0.245 580 I C 2.407 178.575 176.117 0.085 0.000 1.102 580 I CA 1.730 63.115 61.300 0.143 0.000 1.385 580 I CB -1.389 36.680 38.000 0.115 0.000 1.064 580 I HN 0.565 nan 8.210 nan 0.000 0.414 581 E N 1.317 121.546 120.200 0.047 0.000 2.110 581 E HA -0.190 4.161 4.350 0.002 0.000 0.193 581 E C 2.426 179.046 176.600 0.035 0.000 0.988 581 E CA 0.949 57.368 56.400 0.032 0.000 0.804 581 E CB 0.066 29.775 29.700 0.015 0.000 0.745 581 E HN 0.439 nan 8.360 nan 0.000 0.458 582 L N 0.334 121.584 121.223 0.044 0.000 2.156 582 L HA -0.098 4.243 4.340 0.002 0.000 0.208 582 L C 2.579 179.487 176.870 0.063 0.000 1.095 582 L CA 0.674 55.545 54.840 0.052 0.000 0.770 582 L CB -0.130 41.966 42.059 0.062 0.000 0.914 582 L HN 0.092 nan 8.230 nan 0.000 0.439 583 S N 0.199 115.956 115.700 0.096 0.000 2.370 583 S HA -0.153 4.318 4.470 0.002 0.000 0.226 583 S C 1.613 176.243 174.600 0.049 0.000 1.033 583 S CA 1.313 59.571 58.200 0.097 0.000 1.011 583 S CB -0.314 62.965 63.200 0.131 0.000 0.852 583 S HN 0.485 nan 8.310 nan 0.000 0.457 584 N N 1.267 119.996 118.700 0.048 0.000 2.457 584 N HA 0.001 4.743 4.740 0.002 0.000 0.180 584 N C 0.335 175.874 175.510 0.047 0.000 1.050 584 N CA 0.409 53.499 53.050 0.068 0.000 0.906 584 N CB -0.216 38.301 38.487 0.049 0.000 0.968 584 N HN 0.455 nan 8.380 nan 0.000 0.445 585 D N 0.464 120.830 120.400 -0.056 0.000 2.372 585 D HA 0.024 4.665 4.640 0.002 0.000 0.243 585 D C 1.387 177.356 176.300 -0.552 0.000 1.121 585 D CA -0.189 53.694 54.000 -0.195 0.000 0.898 585 D CB 2.046 42.800 40.800 -0.077 0.000 1.202 585 D HN -0.236 nan 8.370 nan 0.000 0.428 586 V N 3.599 122.995 119.914 -0.863 0.000 2.407 586 V HA -0.214 3.907 4.120 0.002 0.000 0.248 586 V C 1.611 177.161 176.094 -0.908 0.000 1.055 586 V CA 1.552 62.976 62.300 -1.461 0.000 1.049 586 V CB -0.540 30.485 31.823 -1.330 0.000 0.662 586 V HN 0.543 nan 8.190 nan 0.000 0.455 587 F N 0.033 119.909 119.950 -0.123 0.000 2.712 587 F HA 0.366 4.894 4.527 0.002 0.000 0.297 587 F C 2.295 178.202 175.800 0.180 0.000 1.114 587 F CA 0.578 58.648 58.000 0.117 0.000 1.305 587 F CB -0.370 38.651 39.000 0.036 0.000 1.086 587 F HN 0.130 nan 8.300 nan 0.000 0.599 588 G N 0.969 109.883 108.800 0.190 0.000 2.534 588 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 588 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 588 G C 1.230 176.214 174.900 0.140 0.000 1.128 588 G CA 0.958 46.160 45.100 0.171 0.000 0.784 588 G HN 0.518 nan 8.290 nan 0.000 0.542 589 N N -0.681 118.031 118.700 0.019 0.000 2.244 589 N HA -0.153 4.589 4.740 0.002 0.000 0.183 589 N C 1.723 177.231 175.510 -0.003 0.000 1.016 589 N CA 1.049 54.075 53.050 -0.039 0.000 0.866 589 N CB -0.578 37.808 38.487 -0.168 0.000 0.980 589 N HN 0.403 nan 8.380 nan 0.000 0.430 590 Y N 0.393 120.771 120.300 0.130 0.000 2.274 590 Y HA -0.042 4.510 4.550 0.002 0.000 0.290 590 Y C 2.341 178.339 175.900 0.163 0.000 1.145 590 Y CA 0.686 58.870 58.100 0.141 0.000 1.203 590 Y CB -0.225 38.310 38.460 0.126 0.000 0.984 590 Y HN -0.009 nan 8.280 nan 0.000 0.533 591 V N -0.085 120.024 119.914 0.326 0.000 2.453 591 V HA -0.246 3.875 4.120 0.002 0.000 0.247 591 V C 2.098 178.422 176.094 0.384 0.000 1.048 591 V CA 1.178 63.655 62.300 0.295 0.000 1.049 591 V CB -0.452 31.546 31.823 0.292 0.000 0.672 591 V HN 0.372 nan 8.190 nan 0.000 0.457 592 I N -0.138 120.642 120.570 0.349 0.000 2.353 592 I HA -0.192 3.980 4.170 0.002 0.000 0.248 592 I C 2.513 178.896 176.117 0.443 0.000 1.119 592 I CA 1.345 62.878 61.300 0.388 0.000 1.417 592 I CB -1.296 36.902 38.000 0.330 0.000 1.078 592 I HN 0.415 nan 8.210 nan 0.000 0.421 593 Q N 0.772 120.797 119.800 0.375 0.000 2.096 593 Q HA -0.179 4.163 4.340 0.002 0.000 0.204 593 Q C 2.059 178.233 176.000 0.289 0.000 0.982 593 Q CA 1.203 57.226 55.803 0.366 0.000 0.850 593 Q CB -0.028 28.851 28.738 0.235 0.000 0.901 593 Q HN 0.355 nan 8.270 nan 0.000 0.422 594 K N -0.102 120.437 120.400 0.232 0.000 2.362 594 K HA -0.067 4.254 4.320 0.002 0.000 0.200 594 K C 1.432 178.054 176.600 0.036 0.000 1.046 594 K CA 0.825 57.202 56.287 0.149 0.000 0.952 594 K CB -0.020 32.530 32.500 0.083 0.000 0.753 594 K HN 0.224 nan 8.250 nan 0.000 0.466 595 F N -0.883 119.119 119.950 0.087 0.000 2.780 595 F HA 0.044 4.573 4.527 0.002 0.000 0.299 595 F C 1.566 177.242 175.800 -0.207 0.000 1.146 595 F CA 0.378 58.354 58.000 -0.040 0.000 1.428 595 F CB 0.021 39.009 39.000 -0.020 0.000 1.115 595 F HN -0.080 nan 8.300 nan 0.000 0.583 596 F N -0.425 119.571 119.950 0.076 0.000 2.374 596 F HA -0.016 4.513 4.527 0.002 0.000 0.291 596 F C 2.392 177.912 175.800 -0.467 0.000 1.084 596 F CA 0.703 58.658 58.000 -0.075 0.000 1.413 596 F CB -0.130 38.877 39.000 0.011 0.000 1.099 596 F HN -0.111 nan 8.300 nan 0.000 0.534 597 E N -0.307 119.597 120.200 -0.493 0.000 2.112 597 E HA -0.107 4.245 4.350 0.002 0.000 0.190 597 E C 1.190 177.288 176.600 -0.837 0.000 0.979 597 E CA 1.252 57.009 56.400 -1.073 0.000 0.814 597 E CB 0.041 29.205 29.700 -0.893 0.000 0.762 597 E HN 0.407 nan 8.360 nan 0.000 0.460 598 F N -0.448 119.366 119.950 -0.227 0.000 2.767 598 F HA 0.339 4.867 4.527 0.002 0.000 0.323 598 F C 1.121 176.831 175.800 -0.151 0.000 1.091 598 F CA -0.196 57.699 58.000 -0.175 0.000 1.192 598 F CB 0.835 39.713 39.000 -0.204 0.000 1.056 598 F HN -0.036 nan 8.300 nan 0.000 0.571 599 G N 0.516 109.318 108.800 0.004 0.000 2.651 599 G HA2 0.348 4.309 3.960 0.002 0.000 0.260 599 G HA3 0.348 4.309 3.960 0.002 0.000 0.260 599 G C 0.087 174.966 174.900 -0.034 0.000 1.216 599 G CA -0.140 44.967 45.100 0.012 0.000 0.913 599 G HN 0.198 nan 8.290 nan 0.000 0.535 600 S N -0.940 114.710 115.700 -0.083 0.000 2.669 600 S HA 0.259 4.730 4.470 0.002 0.000 0.270 600 S C 1.343 175.887 174.600 -0.094 0.000 1.225 600 S CA -0.320 57.831 58.200 -0.082 0.000 0.991 600 S CB 1.735 64.874 63.200 -0.102 0.000 0.987 600 S HN 0.654 nan 8.310 nan 0.000 0.552 601 K N -0.208 120.158 120.400 -0.055 0.000 2.097 601 K HA -0.079 4.243 4.320 0.002 0.000 0.206 601 K C 1.642 178.201 176.600 -0.069 0.000 1.049 601 K CA 1.553 57.818 56.287 -0.036 0.000 0.933 601 K CB -0.503 31.989 32.500 -0.012 0.000 0.717 601 K HN 0.702 nan 8.250 nan 0.000 0.442 602 I N 1.094 121.604 120.570 -0.100 0.000 2.439 602 I HA -0.218 3.953 4.170 0.002 0.000 0.251 602 I C 2.247 178.246 176.117 -0.197 0.000 1.139 602 I CA 1.199 62.431 61.300 -0.112 0.000 1.438 602 I CB -0.228 37.714 38.000 -0.098 0.000 1.085 602 I HN 0.146 nan 8.210 nan 0.000 0.427 603 Q N 0.487 120.076 119.800 -0.352 0.000 2.123 603 Q HA -0.140 4.201 4.340 0.002 0.000 0.199 603 Q C 2.174 177.924 176.000 -0.416 0.000 0.966 603 Q CA 1.093 56.472 55.803 -0.706 0.000 0.845 603 Q CB -0.122 27.951 28.738 -1.108 0.000 0.907 603 Q HN 0.455 nan 8.270 nan 0.000 0.439 604 K N 0.472 120.712 120.400 -0.267 0.000 2.097 604 K HA -0.090 4.231 4.320 0.002 0.000 0.205 604 K C 1.677 178.243 176.600 -0.058 0.000 1.050 604 K CA 1.016 57.194 56.287 -0.182 0.000 0.938 604 K CB 0.012 32.521 32.500 0.015 0.000 0.718 604 K HN 0.128 nan 8.250 nan 0.000 0.442 605 N N 0.175 118.847 118.700 -0.046 0.000 2.244 605 N HA -0.086 4.656 4.740 0.002 0.000 0.183 605 N C 1.570 177.060 175.510 -0.034 0.000 1.016 605 N CA 1.246 54.289 53.050 -0.011 0.000 0.866 605 N CB -0.356 38.124 38.487 -0.011 0.000 0.980 605 N HN 0.131 nan 8.380 nan 0.000 0.430 606 T N 1.220 115.745 114.554 -0.049 0.000 2.812 606 T HA 0.051 4.403 4.350 0.002 0.000 0.264 606 T C 2.096 176.738 174.700 -0.097 0.000 1.042 606 T CA 0.579 62.669 62.100 -0.016 0.000 1.140 606 T CB -0.163 68.778 68.868 0.121 0.000 0.870 606 T HN 0.121 nan 8.240 nan 0.000 0.445 607 L N 0.715 121.838 121.223 -0.167 0.000 2.093 607 L HA -0.046 4.295 4.340 0.002 0.000 0.208 607 L C 2.652 179.153 176.870 -0.615 0.000 1.085 607 L CA 0.701 55.278 54.840 -0.439 0.000 0.755 607 L CB -0.674 41.080 42.059 -0.508 0.000 0.904 607 L HN 0.119 nan 8.230 nan 0.000 0.435 608 V N -0.199 119.586 119.914 -0.216 0.000 2.343 608 V HA -0.279 3.843 4.120 0.002 0.000 0.247 608 V C 1.953 178.022 176.094 -0.042 0.000 1.051 608 V CA 1.865 64.144 62.300 -0.035 0.000 1.036 608 V CB -0.503 31.395 31.823 0.124 0.000 0.654 608 V HN 0.420 nan 8.190 nan 0.000 0.451 609 D N -0.493 119.871 120.400 -0.061 0.000 2.263 609 D HA -0.151 4.490 4.640 0.002 0.000 0.208 609 D C 2.284 178.565 176.300 -0.032 0.000 0.971 609 D CA 0.939 54.924 54.000 -0.025 0.000 0.867 609 D CB -0.132 40.654 40.800 -0.024 0.000 0.929 609 D HN 0.529 nan 8.370 nan 0.000 0.492 610 Q N -1.000 118.732 119.800 -0.114 0.000 2.269 610 Q HA -0.002 4.339 4.340 0.002 0.000 0.201 610 Q C 1.304 177.371 176.000 0.111 0.000 0.946 610 Q CA 0.417 56.182 55.803 -0.064 0.000 0.877 610 Q CB 0.117 28.762 28.738 -0.155 0.000 0.963 610 Q HN 0.260 nan 8.270 nan 0.000 0.472 611 F N 1.488 121.473 119.950 0.058 0.000 2.456 611 F HA 0.059 4.587 4.527 0.003 0.000 0.298 611 F C 0.656 176.473 175.800 0.029 0.000 1.104 611 F CA 0.308 58.338 58.000 0.051 0.000 1.435 611 F CB -0.257 38.789 39.000 0.078 0.000 1.078 611 F HN -0.184 nan 8.300 nan 0.000 0.546 612 K N 0.334 120.853 120.400 0.197 0.000 2.436 612 K HA 0.294 4.616 4.320 0.002 0.000 0.282 612 K C 1.189 177.835 176.600 0.076 0.000 1.044 612 K CA 0.836 57.189 56.287 0.110 0.000 1.028 612 K CB -0.183 32.359 32.500 0.069 0.000 0.919 612 K HN 0.342 nan 8.250 nan 0.000 0.474 613 G N 2.860 111.690 108.800 0.051 0.000 2.175 613 G HA2 -0.225 3.737 3.960 0.002 0.000 0.244 613 G HA3 -0.225 3.737 3.960 0.002 0.000 0.244 613 G C 0.218 175.133 174.900 0.027 0.000 0.982 613 G CA -0.178 44.938 45.100 0.027 0.000 0.641 613 G HN 0.691 nan 8.290 nan 0.000 0.527 614 N N -0.446 118.282 118.700 0.045 0.000 2.184 614 N HA 0.211 4.953 4.740 0.002 0.000 0.234 614 N C 1.866 177.369 175.510 -0.011 0.000 1.282 614 N CA -0.220 52.848 53.050 0.030 0.000 0.877 614 N CB 0.065 38.596 38.487 0.073 0.000 1.184 614 N HN 0.195 nan 8.380 nan 0.000 0.510 615 M N 0.881 120.472 119.600 -0.015 0.000 2.159 615 M HA -0.054 4.428 4.480 0.002 0.000 0.263 615 M C 2.039 178.296 176.300 -0.072 0.000 1.063 615 M CA 1.363 56.629 55.300 -0.057 0.000 1.110 615 M CB -0.391 32.188 32.600 -0.036 0.000 1.374 615 M HN 0.120 nan 8.290 nan 0.000 0.411 616 K N -0.101 120.265 120.400 -0.056 0.000 2.057 616 K HA -0.209 4.113 4.320 0.002 0.000 0.206 616 K C 2.035 178.596 176.600 -0.065 0.000 1.050 616 K CA 1.391 57.642 56.287 -0.060 0.000 0.935 616 K CB -0.061 32.408 32.500 -0.052 0.000 0.715 616 K HN 0.336 nan 8.250 nan 0.000 0.439 617 Q N 0.437 120.204 119.800 -0.055 0.000 2.079 617 Q HA -0.129 4.213 4.340 0.002 0.000 0.200 617 Q C 2.068 178.024 176.000 -0.073 0.000 0.974 617 Q CA 1.270 57.041 55.803 -0.053 0.000 0.840 617 Q CB 0.047 28.764 28.738 -0.034 0.000 0.898 617 Q HN 0.336 nan 8.270 nan 0.000 0.430 618 L N -0.111 121.053 121.223 -0.098 0.000 2.156 618 L HA -0.083 4.258 4.340 0.002 0.000 0.208 618 L C 2.357 179.138 176.870 -0.148 0.000 1.095 618 L CA 0.736 55.492 54.840 -0.140 0.000 0.770 618 L CB -0.087 41.829 42.059 -0.239 0.000 0.914 618 L HN 0.107 nan 8.230 nan 0.000 0.439 619 S N -0.126 115.493 115.700 -0.136 0.000 2.453 619 S HA -0.009 4.462 4.470 0.002 0.000 0.231 619 S C 1.847 176.376 174.600 -0.117 0.000 1.005 619 S CA 0.883 59.007 58.200 -0.127 0.000 0.949 619 S CB -0.066 63.068 63.200 -0.109 0.000 0.774 619 S HN 0.314 nan 8.310 nan 0.000 0.510 620 L N 0.515 121.674 121.223 -0.106 0.000 2.375 620 L HA 0.142 4.483 4.340 0.002 0.000 0.215 620 L C 1.357 178.158 176.870 -0.114 0.000 1.108 620 L CA 0.301 55.079 54.840 -0.103 0.000 0.830 620 L CB -0.109 41.899 42.059 -0.084 0.000 0.959 620 L HN 0.236 nan 8.230 nan 0.000 0.457 621 Q N 0.890 120.624 119.800 -0.110 0.000 2.352 621 Q HA -0.046 4.295 4.340 0.002 0.000 0.260 621 Q C 0.944 176.842 176.000 -0.169 0.000 0.976 621 Q CA 0.211 55.948 55.803 -0.111 0.000 0.881 621 Q CB 1.593 30.289 28.738 -0.070 0.000 1.235 621 Q HN 0.223 nan 8.270 nan 0.000 0.419 622 M N 3.964 123.415 119.600 -0.249 0.000 2.108 622 M HA -0.234 4.248 4.480 0.002 0.000 0.261 622 M C 0.401 176.388 176.300 -0.523 0.000 1.066 622 M CA 1.952 56.979 55.300 -0.456 0.000 1.107 622 M CB 0.070 32.251 32.600 -0.699 0.000 1.356 622 M HN 0.731 nan 8.290 nan 0.000 0.406 623 Y N -1.347 118.872 120.300 -0.136 0.000 2.479 623 Y HA 0.297 4.849 4.550 0.002 0.000 0.283 623 Y C 2.384 178.188 175.900 -0.160 0.000 1.109 623 Y CA 0.397 58.397 58.100 -0.166 0.000 1.239 623 Y CB -0.401 37.956 38.460 -0.172 0.000 1.108 623 Y HN 0.280 nan 8.280 nan 0.000 0.548 624 A N -0.015 122.804 122.820 -0.003 0.000 2.015 624 A HA -0.183 4.138 4.320 0.002 0.000 0.219 624 A C 2.163 179.666 177.584 -0.134 0.000 1.163 624 A CA 1.422 53.419 52.037 -0.067 0.000 0.646 624 A CB -1.414 17.537 19.000 -0.081 0.000 0.806 624 A HN 0.729 nan 8.150 nan 0.000 0.448 625 C N -0.925 118.292 119.300 -0.139 0.000 2.432 625 C HA 0.042 4.504 4.460 0.002 0.000 0.280 625 C C 2.485 177.391 174.990 -0.141 0.000 1.353 625 C CA 0.596 59.523 59.018 -0.152 0.000 1.766 625 C CB -1.180 26.471 27.740 -0.147 0.000 1.924 625 C HN 0.514 nan 8.230 nan 0.000 0.509 626 R N 1.372 121.795 120.500 -0.129 0.000 2.092 626 R HA 0.006 4.347 4.340 0.002 0.000 0.231 626 R C 2.302 178.552 176.300 -0.083 0.000 1.119 626 R CA 1.347 57.381 56.100 -0.110 0.000 0.970 626 R CB -0.988 29.239 30.300 -0.121 0.000 0.864 626 R HN 0.585 nan 8.270 nan 0.000 0.440 627 V N 1.782 121.650 119.914 -0.077 0.000 2.307 627 V HA -0.207 3.915 4.120 0.002 0.000 0.245 627 V C 2.487 178.502 176.094 -0.132 0.000 1.045 627 V CA 1.383 63.668 62.300 -0.024 0.000 1.024 627 V CB -0.426 31.428 31.823 0.052 0.000 0.651 627 V HN 0.122 nan 8.190 nan 0.000 0.449 628 I N 0.103 120.540 120.570 -0.222 0.000 2.208 628 I HA -0.280 3.891 4.170 0.002 0.000 0.245 628 I C 2.586 178.589 176.117 -0.190 0.000 1.097 628 I CA 1.739 62.881 61.300 -0.264 0.000 1.363 628 I CB -1.272 36.572 38.000 -0.260 0.000 1.051 628 I HN 0.461 nan 8.210 nan 0.000 0.413 629 Q N 0.306 120.021 119.800 -0.141 0.000 2.119 629 Q HA -0.230 4.112 4.340 0.002 0.000 0.201 629 Q C 2.178 178.123 176.000 -0.092 0.000 0.972 629 Q CA 1.426 57.167 55.803 -0.104 0.000 0.847 629 Q CB -0.084 28.608 28.738 -0.076 0.000 0.903 629 Q HN 0.244 nan 8.270 nan 0.000 0.433 630 K N 0.535 120.889 120.400 -0.077 0.000 2.217 630 K HA -0.015 4.306 4.320 0.002 0.000 0.202 630 K C 1.691 178.238 176.600 -0.088 0.000 1.051 630 K CA 1.013 57.304 56.287 0.006 0.000 0.952 630 K CB -0.131 32.417 32.500 0.079 0.000 0.736 630 K HN 0.184 nan 8.250 nan 0.000 0.453 631 A N 0.481 123.067 122.820 -0.389 0.000 1.872 631 A HA -0.042 4.279 4.320 0.002 0.000 0.214 631 A C 2.042 179.436 177.584 -0.317 0.000 1.187 631 A CA 1.162 52.698 52.037 -0.834 0.000 0.614 631 A CB -0.646 17.784 19.000 -0.949 0.000 0.826 631 A HN 0.281 nan 8.150 nan 0.000 0.442 632 L N -0.393 120.714 121.223 -0.194 0.000 2.187 632 L HA -0.231 4.110 4.340 0.002 0.000 0.213 632 L C 2.438 179.241 176.870 -0.112 0.000 1.100 632 L CA 1.524 56.295 54.840 -0.115 0.000 0.765 632 L CB -0.505 41.491 42.059 -0.106 0.000 0.904 632 L HN 0.493 nan 8.230 nan 0.000 0.437 633 E N -1.290 118.827 120.200 -0.138 0.000 2.208 633 E HA -0.171 4.181 4.350 0.002 0.000 0.193 633 E C 1.488 177.859 176.600 -0.383 0.000 0.988 633 E CA 1.086 57.324 56.400 -0.271 0.000 0.828 633 E CB 0.144 29.635 29.700 -0.349 0.000 0.763 633 E HN 0.541 nan 8.360 nan 0.000 0.478 634 Y N -0.199 120.074 120.300 -0.045 0.000 2.535 634 Y HA 0.184 4.736 4.550 0.002 0.000 0.264 634 Y C 1.353 177.290 175.900 0.062 0.000 1.087 634 Y CA -0.511 57.602 58.100 0.021 0.000 1.285 634 Y CB 0.393 38.903 38.460 0.084 0.000 1.200 634 Y HN -0.054 nan 8.280 nan 0.000 0.514 635 I N 0.003 120.685 120.570 0.186 0.000 3.269 635 I HA 0.242 4.414 4.170 0.002 0.000 0.287 635 I C -0.012 176.158 176.117 0.088 0.000 1.152 635 I CA -1.006 60.393 61.300 0.166 0.000 1.263 635 I CB 0.442 38.541 38.000 0.164 0.000 1.439 635 I HN 0.101 nan 8.210 nan 0.000 0.637 636 D N 0.712 121.160 120.400 0.080 0.000 2.348 636 D HA 0.161 4.802 4.640 0.002 0.000 0.249 636 D C 1.080 177.402 176.300 0.036 0.000 1.110 636 D CA -0.217 53.813 54.000 0.050 0.000 0.967 636 D CB 1.358 42.187 40.800 0.048 0.000 1.139 636 D HN 0.676 nan 8.370 nan 0.000 0.466 637 S N 1.127 116.842 115.700 0.024 0.000 2.400 637 S HA -0.261 4.211 4.470 0.002 0.000 0.232 637 S C 1.351 175.966 174.600 0.024 0.000 1.025 637 S CA 0.795 59.005 58.200 0.017 0.000 0.993 637 S CB -0.594 62.614 63.200 0.013 0.000 0.808 637 S HN 0.518 nan 8.310 nan 0.000 0.478 638 N N 1.660 120.377 118.700 0.029 0.000 2.300 638 N HA 0.022 4.763 4.740 0.002 0.000 0.179 638 N C 1.894 177.428 175.510 0.039 0.000 1.016 638 N CA 1.064 54.134 53.050 0.032 0.000 0.876 638 N CB -0.388 38.117 38.487 0.030 0.000 0.979 638 N HN 0.644 nan 8.380 nan 0.000 0.432 639 Q N 0.348 120.175 119.800 0.046 0.000 2.187 639 Q HA 0.095 4.436 4.340 0.002 0.000 0.199 639 Q C 1.917 177.950 176.000 0.056 0.000 0.957 639 Q CA 0.606 56.445 55.803 0.060 0.000 0.857 639 Q CB 0.129 28.915 28.738 0.080 0.000 0.929 639 Q HN 0.314 nan 8.270 nan 0.000 0.453 640 R N 0.305 120.830 120.500 0.040 0.000 2.070 640 R HA -0.153 4.188 4.340 0.002 0.000 0.233 640 R C 2.239 178.559 176.300 0.033 0.000 1.137 640 R CA 1.411 57.526 56.100 0.024 0.000 0.945 640 R CB -0.420 29.881 30.300 0.001 0.000 0.845 640 R HN 0.190 nan 8.270 nan 0.000 0.430 641 I N 1.266 121.861 120.570 0.041 0.000 2.315 641 I HA -0.203 3.968 4.170 0.002 0.000 0.248 641 I C 2.186 178.339 176.117 0.061 0.000 1.117 641 I CA 1.557 62.895 61.300 0.065 0.000 1.404 641 I CB -0.235 37.805 38.000 0.067 0.000 1.071 641 I HN 0.176 nan 8.210 nan 0.000 0.419 642 E N 0.277 120.505 120.200 0.046 0.000 2.085 642 E HA -0.238 4.114 4.350 0.002 0.000 0.194 642 E C 2.189 178.807 176.600 0.030 0.000 0.994 642 E CA 1.629 58.050 56.400 0.035 0.000 0.801 642 E CB -0.186 29.538 29.700 0.039 0.000 0.743 642 E HN 0.597 nan 8.360 nan 0.000 0.453 643 L N -0.131 121.118 121.223 0.043 0.000 2.131 643 L HA -0.093 4.248 4.340 0.002 0.000 0.206 643 L C 2.409 179.288 176.870 0.015 0.000 1.087 643 L CA 0.347 55.211 54.840 0.040 0.000 0.767 643 L CB -0.033 42.063 42.059 0.062 0.000 0.917 643 L HN 0.069 nan 8.230 nan 0.000 0.441 644 V N 0.011 119.945 119.914 0.034 0.000 2.667 644 V HA -0.205 3.916 4.120 0.002 0.000 0.252 644 V C 2.259 178.372 176.094 0.031 0.000 1.065 644 V CA 1.091 63.427 62.300 0.060 0.000 1.083 644 V CB -0.238 31.652 31.823 0.111 0.000 0.692 644 V HN 0.355 nan 8.190 nan 0.000 0.468 645 L N -0.107 121.098 121.223 -0.030 0.000 2.450 645 L HA -0.158 4.183 4.340 0.002 0.000 0.224 645 L C 2.287 178.993 176.870 -0.274 0.000 1.149 645 L CA 1.208 55.897 54.840 -0.252 0.000 0.816 645 L CB -0.428 41.541 42.059 -0.150 0.000 0.932 645 L HN 0.435 nan 8.230 nan 0.000 0.449 646 E N -0.214 119.900 120.200 -0.143 0.000 2.427 646 E HA -0.065 4.287 4.350 0.002 0.000 0.196 646 E C 1.371 177.894 176.600 -0.129 0.000 1.028 646 E CA 0.468 56.798 56.400 -0.118 0.000 0.864 646 E CB 0.173 29.837 29.700 -0.060 0.000 0.813 646 E HN 0.539 nan 8.360 nan 0.000 0.514 647 L N 0.546 121.686 121.223 -0.138 0.000 2.741 647 L HA 0.116 4.457 4.340 0.002 0.000 0.237 647 L C 1.864 178.647 176.870 -0.144 0.000 1.178 647 L CA -0.122 54.661 54.840 -0.096 0.000 0.973 647 L CB 0.180 42.227 42.059 -0.019 0.000 1.255 647 L HN 0.049 nan 8.230 nan 0.000 0.498 648 S N -1.582 113.887 115.700 -0.385 0.000 2.447 648 S HA -0.101 4.371 4.470 0.002 0.000 0.233 648 S C 1.118 175.608 174.600 -0.183 0.000 1.006 648 S CA 0.851 58.702 58.200 -0.582 0.000 0.957 648 S CB -0.077 62.501 63.200 -1.037 0.000 0.773 648 S HN 0.415 nan 8.310 nan 0.000 0.507 649 D N 0.686 121.002 120.400 -0.140 0.000 2.398 649 D HA 0.242 4.883 4.640 0.002 0.000 0.210 649 D C -0.001 176.265 176.300 -0.057 0.000 1.094 649 D CA 0.178 54.130 54.000 -0.079 0.000 0.839 649 D CB 0.644 41.397 40.800 -0.080 0.000 0.963 649 D HN 0.376 nan 8.370 nan 0.000 0.506 650 S N 0.027 115.694 115.700 -0.054 0.000 2.902 650 S HA 0.114 4.585 4.470 0.002 0.000 0.250 650 S C 1.735 176.312 174.600 -0.039 0.000 1.046 650 S CA -0.279 57.891 58.200 -0.050 0.000 1.069 650 S CB 1.005 64.172 63.200 -0.056 0.000 0.967 650 S HN -0.044 nan 8.310 nan 0.000 0.530 651 V N 1.428 121.333 119.914 -0.015 0.000 2.295 651 V HA -0.173 3.948 4.120 0.002 0.000 0.246 651 V C 2.157 178.219 176.094 -0.054 0.000 1.049 651 V CA 1.814 64.113 62.300 -0.002 0.000 1.024 651 V CB -0.617 31.232 31.823 0.043 0.000 0.648 651 V HN 0.526 nan 8.190 nan 0.000 0.447 652 L N -0.421 120.749 121.223 -0.088 0.000 2.093 652 L HA -0.211 4.130 4.340 0.002 0.000 0.208 652 L C 2.683 179.488 176.870 -0.109 0.000 1.085 652 L CA 1.688 56.450 54.840 -0.131 0.000 0.755 652 L CB -0.547 41.388 42.059 -0.207 0.000 0.904 652 L HN 0.399 nan 8.230 nan 0.000 0.435 653 Q N -0.408 119.339 119.800 -0.088 0.000 2.084 653 Q HA -0.230 4.112 4.340 0.002 0.000 0.202 653 Q C 2.350 178.303 176.000 -0.077 0.000 0.978 653 Q CA 1.466 57.223 55.803 -0.076 0.000 0.844 653 Q CB 0.107 28.806 28.738 -0.065 0.000 0.898 653 Q HN 0.410 nan 8.270 nan 0.000 0.426 654 M N -0.102 119.452 119.600 -0.077 0.000 2.156 654 M HA -0.090 4.391 4.480 0.002 0.000 0.264 654 M C 2.170 178.408 176.300 -0.103 0.000 1.067 654 M CA 1.083 56.332 55.300 -0.085 0.000 1.131 654 M CB -0.550 32.008 32.600 -0.069 0.000 1.368 654 M HN 0.287 nan 8.290 nan 0.000 0.416 655 I N 0.107 120.622 120.570 -0.091 0.000 2.286 655 I HA -0.304 3.868 4.170 0.002 0.000 0.248 655 I C 2.123 178.216 176.117 -0.041 0.000 1.115 655 I CA 1.315 62.565 61.300 -0.083 0.000 1.392 655 I CB -0.292 37.663 38.000 -0.077 0.000 1.065 655 I HN 0.290 nan 8.210 nan 0.000 0.418 656 K N 0.028 120.394 120.400 -0.056 0.000 2.366 656 K HA -0.058 4.263 4.320 0.002 0.000 0.198 656 K C 0.399 177.035 176.600 0.061 0.000 1.044 656 K CA 0.239 56.532 56.287 0.011 0.000 0.973 656 K CB -0.151 32.286 32.500 -0.106 0.000 0.767 656 K HN 0.208 nan 8.250 nan 0.000 0.475 657 D N 0.659 121.003 120.400 -0.093 0.000 2.345 657 D HA -0.042 4.600 4.640 0.002 0.000 0.247 657 D C 0.888 176.928 176.300 -0.433 0.000 1.108 657 D CA 0.126 54.026 54.000 -0.167 0.000 0.894 657 D CB 1.242 41.959 40.800 -0.138 0.000 1.203 657 D HN -0.042 nan 8.370 nan 0.000 0.430 658 Q N 2.075 121.628 119.800 -0.411 0.000 2.226 658 Q HA -0.156 4.186 4.340 0.002 0.000 0.204 658 Q C 0.554 176.341 176.000 -0.356 0.000 0.975 658 Q CA 1.242 56.682 55.803 -0.604 0.000 0.866 658 Q CB 0.213 28.829 28.738 -0.204 0.000 0.915 658 Q HN 0.457 nan 8.270 nan 0.000 0.440 659 N N -1.165 117.402 118.700 -0.222 0.000 2.545 659 N HA 0.033 4.774 4.740 0.002 0.000 0.190 659 N C 1.550 177.009 175.510 -0.085 0.000 1.043 659 N CA 0.997 53.971 53.050 -0.127 0.000 0.879 659 N CB -0.232 38.157 38.487 -0.163 0.000 1.210 659 N HN 0.264 nan 8.380 nan 0.000 0.437 660 G N 1.665 110.383 108.800 -0.138 0.000 2.471 660 G HA2 -0.253 3.709 3.960 0.002 0.000 0.219 660 G HA3 -0.253 3.709 3.960 0.002 0.000 0.219 660 G C 1.349 176.170 174.900 -0.132 0.000 1.125 660 G CA 1.028 46.055 45.100 -0.121 0.000 0.775 660 G HN 0.579 nan 8.290 nan 0.000 0.548 661 N N -0.843 117.733 118.700 -0.206 0.000 2.331 661 N HA -0.115 4.627 4.740 0.002 0.000 0.180 661 N C 1.777 177.128 175.510 -0.266 0.000 1.019 661 N CA 1.066 53.964 53.050 -0.254 0.000 0.881 661 N CB -0.516 37.765 38.487 -0.342 0.000 0.972 661 N HN 0.377 nan 8.380 nan 0.000 0.435 662 H N -0.551 118.417 119.070 -0.169 0.000 2.495 662 H HA 0.082 4.639 4.556 0.002 0.000 0.287 662 H C 1.735 176.985 175.328 -0.129 0.000 1.033 662 H CA 1.066 57.031 56.048 -0.137 0.000 1.307 662 H CB 0.389 30.070 29.762 -0.135 0.000 1.401 662 H HN 0.185 nan 8.280 nan 0.000 0.555 663 V N 1.223 121.120 119.914 -0.027 0.000 2.407 663 V HA -0.174 3.947 4.120 0.002 0.000 0.245 663 V C 2.566 178.610 176.094 -0.084 0.000 1.041 663 V CA 0.802 63.063 62.300 -0.065 0.000 1.040 663 V CB -0.205 31.570 31.823 -0.079 0.000 0.671 663 V HN 0.261 nan 8.190 nan 0.000 0.455 664 I N 0.139 120.653 120.570 -0.093 0.000 2.142 664 I HA -0.276 3.895 4.170 0.002 0.000 0.240 664 I C 2.620 178.655 176.117 -0.136 0.000 1.078 664 I CA 1.707 62.946 61.300 -0.102 0.000 1.343 664 I CB -1.384 36.555 38.000 -0.102 0.000 1.046 664 I HN 0.416 nan 8.210 nan 0.000 0.405 665 Q N 0.336 120.046 119.800 -0.149 0.000 2.112 665 Q HA -0.282 4.059 4.340 0.002 0.000 0.206 665 Q C 2.221 178.109 176.000 -0.186 0.000 0.987 665 Q CA 2.010 57.712 55.803 -0.169 0.000 0.858 665 Q CB -0.161 28.483 28.738 -0.157 0.000 0.905 665 Q HN 0.271 nan 8.270 nan 0.000 0.420 666 K N 0.464 120.779 120.400 -0.141 0.000 2.103 666 K HA -0.046 4.276 4.320 0.002 0.000 0.204 666 K C 1.736 178.230 176.600 -0.177 0.000 1.052 666 K CA 1.182 57.383 56.287 -0.144 0.000 0.945 666 K CB -0.265 32.175 32.500 -0.099 0.000 0.722 666 K HN 0.179 nan 8.250 nan 0.000 0.443 667 A N 0.501 123.227 122.820 -0.157 0.000 1.930 667 A HA -0.051 4.270 4.320 0.002 0.000 0.217 667 A C 2.122 179.575 177.584 -0.219 0.000 1.175 667 A CA 1.436 53.385 52.037 -0.146 0.000 0.627 667 A CB -0.581 18.364 19.000 -0.091 0.000 0.815 667 A HN 0.332 nan 8.150 nan 0.000 0.443 668 I N -0.613 119.782 120.570 -0.291 0.000 2.394 668 I HA -0.207 3.965 4.170 0.002 0.000 0.251 668 I C 2.300 177.959 176.117 -0.764 0.000 1.136 668 I CA 1.327 62.373 61.300 -0.422 0.000 1.425 668 I CB -0.316 37.451 38.000 -0.390 0.000 1.079 668 I HN 0.384 nan 8.210 nan 0.000 0.425 669 E N 0.093 119.852 120.200 -0.735 0.000 2.216 669 E HA -0.134 4.217 4.350 0.002 0.000 0.192 669 E C 2.045 178.420 176.600 -0.375 0.000 0.988 669 E CA 1.693 57.584 56.400 -0.849 0.000 0.834 669 E CB 0.089 29.544 29.700 -0.408 0.000 0.772 669 E HN 0.589 nan 8.360 nan 0.000 0.479 670 T N -1.755 112.644 114.554 -0.258 0.000 3.034 670 T HA 0.208 4.559 4.350 0.002 0.000 0.248 670 T C 0.880 175.523 174.700 -0.095 0.000 1.040 670 T CA -0.114 61.905 62.100 -0.135 0.000 1.107 670 T CB 0.178 68.974 68.868 -0.119 0.000 0.932 670 T HN -0.116 nan 8.240 nan 0.000 0.474 671 I N 2.574 123.073 120.570 -0.119 0.000 2.412 671 I HA 0.437 4.608 4.170 0.002 0.000 0.296 671 I C -2.683 173.396 176.117 -0.063 0.000 0.987 671 I CA -3.094 58.163 61.300 -0.071 0.000 1.180 671 I CB 1.831 39.794 38.000 -0.062 0.000 1.340 671 I HN -0.112 nan 8.210 nan 0.000 0.455 672 P HA 0.062 nan 4.420 nan 0.000 0.268 672 P C 0.720 178.008 177.300 -0.019 0.000 1.204 672 P CA -0.116 62.990 63.100 0.011 0.000 0.768 672 P CB 0.757 32.467 31.700 0.017 0.000 0.842 673 I N 3.726 124.296 120.570 -0.001 0.000 2.423 673 I HA -0.260 3.912 4.170 0.002 0.000 0.254 673 I C 1.874 177.959 176.117 -0.054 0.000 1.151 673 I CA 1.523 62.799 61.300 -0.040 0.000 1.421 673 I CB -0.561 37.440 38.000 0.002 0.000 1.079 673 I HN 0.461 nan 8.210 nan 0.000 0.431 674 E N -0.144 120.043 120.200 -0.022 0.000 2.338 674 E HA -0.236 4.116 4.350 0.002 0.000 0.197 674 E C 1.685 178.272 176.600 -0.021 0.000 1.007 674 E CA 1.011 57.401 56.400 -0.016 0.000 0.849 674 E CB -0.369 29.332 29.700 0.002 0.000 0.774 674 E HN 0.470 nan 8.360 nan 0.000 0.506 675 K N 0.432 120.814 120.400 -0.030 0.000 2.374 675 K HA 0.225 4.546 4.320 0.002 0.000 0.196 675 K C 0.305 176.869 176.600 -0.060 0.000 1.023 675 K CA 0.049 56.332 56.287 -0.008 0.000 1.103 675 K CB 0.497 33.005 32.500 0.013 0.000 0.848 675 K HN 0.122 nan 8.250 nan 0.000 0.528 676 L N 1.334 122.435 121.223 -0.203 0.000 2.784 676 L HA 0.243 4.584 4.340 0.002 0.000 0.241 676 L C -2.138 174.406 176.870 -0.544 0.000 1.352 676 L CA -1.240 53.261 54.840 -0.565 0.000 0.911 676 L CB 0.907 42.660 42.059 -0.509 0.000 1.227 676 L HN -0.122 nan 8.230 nan 0.000 0.501 677 P HA -0.098 nan 4.420 nan 0.000 0.227 677 P C 1.381 178.606 177.300 -0.125 0.000 1.161 677 P CA 0.715 63.728 63.100 -0.144 0.000 0.788 677 P CB 0.036 31.734 31.700 -0.004 0.000 0.822 678 F N -1.992 117.951 119.950 -0.012 0.000 2.661 678 F HA 0.145 4.673 4.527 0.002 0.000 0.298 678 F C 1.818 177.605 175.800 -0.022 0.000 1.137 678 F CA 0.230 58.221 58.000 -0.016 0.000 1.454 678 F CB -1.573 37.415 39.000 -0.020 0.000 1.103 678 F HN -0.211 nan 8.300 nan 0.000 0.577 679 I N 0.151 120.531 120.570 -0.317 0.000 2.235 679 I HA -0.175 3.996 4.170 0.002 0.000 0.241 679 I C 2.332 178.405 176.117 -0.073 0.000 1.085 679 I CA 0.984 62.185 61.300 -0.164 0.000 1.378 679 I CB -0.380 37.455 38.000 -0.276 0.000 1.076 679 I HN 0.217 nan 8.210 nan 0.000 0.415 680 L N 0.722 121.894 121.223 -0.085 0.000 2.156 680 L HA -0.129 4.212 4.340 0.002 0.000 0.208 680 L C 2.686 179.560 176.870 0.008 0.000 1.095 680 L CA 1.766 56.588 54.840 -0.030 0.000 0.770 680 L CB -0.425 41.616 42.059 -0.031 0.000 0.914 680 L HN 0.295 nan 8.230 nan 0.000 0.439 681 S N -2.748 112.960 115.700 0.014 0.000 2.453 681 S HA -0.068 4.403 4.470 0.002 0.000 0.231 681 S C 1.759 176.393 174.600 0.056 0.000 1.005 681 S CA 1.083 59.307 58.200 0.041 0.000 0.949 681 S CB -0.431 62.799 63.200 0.050 0.000 0.774 681 S HN 0.397 nan 8.310 nan 0.000 0.510 682 S N 0.623 116.355 115.700 0.052 0.000 2.575 682 S HA 0.370 4.841 4.470 0.002 0.000 0.215 682 S C 0.850 175.462 174.600 0.021 0.000 0.966 682 S CA -0.038 58.185 58.200 0.038 0.000 0.911 682 S CB 0.003 63.224 63.200 0.036 0.000 0.780 682 S HN 0.322 nan 8.310 nan 0.000 0.514 683 L N 1.618 122.873 121.223 0.052 0.000 2.766 683 L HA 0.198 4.540 4.340 0.002 0.000 0.242 683 L C 0.878 177.852 176.870 0.173 0.000 1.136 683 L CA 0.429 55.319 54.840 0.084 0.000 0.933 683 L CB -0.221 41.861 42.059 0.038 0.000 1.241 683 L HN 0.187 nan 8.230 nan 0.000 0.522 684 T N -1.975 112.665 114.554 0.143 0.000 2.817 684 T HA 0.461 4.813 4.350 0.002 0.000 0.295 684 T C 1.284 176.048 174.700 0.106 0.000 0.958 684 T CA 0.239 62.406 62.100 0.111 0.000 1.157 684 T CB 0.892 69.802 68.868 0.071 0.000 0.898 684 T HN 0.439 nan 8.240 nan 0.000 0.536 685 G N 2.559 111.379 108.800 0.033 0.000 2.232 685 G HA2 -0.219 3.742 3.960 0.002 0.000 0.226 685 G HA3 -0.219 3.742 3.960 0.002 0.000 0.226 685 G C 0.534 175.284 174.900 -0.250 0.000 0.996 685 G CA 0.093 45.118 45.100 -0.126 0.000 0.626 685 G HN 0.832 nan 8.290 nan 0.000 0.509 686 H N -0.118 118.976 119.070 0.039 0.000 2.672 686 H HA 0.381 4.938 4.556 0.002 0.000 0.277 686 H C 2.344 177.718 175.328 0.077 0.000 1.074 686 H CA 0.149 56.231 56.048 0.057 0.000 1.173 686 H CB 0.515 30.302 29.762 0.041 0.000 1.558 686 H HN 0.425 nan 8.280 nan 0.000 0.539 687 I N 0.283 120.949 120.570 0.159 0.000 2.439 687 I HA -0.287 3.884 4.170 0.002 0.000 0.251 687 I C 2.414 178.602 176.117 0.118 0.000 1.139 687 I CA 1.196 62.570 61.300 0.123 0.000 1.438 687 I CB -0.197 37.870 38.000 0.112 0.000 1.085 687 I HN 0.167 nan 8.210 nan 0.000 0.427 688 Y N 0.723 121.033 120.300 0.016 0.000 2.263 688 Y HA -0.268 4.283 4.550 0.002 0.000 0.292 688 Y C 2.779 178.671 175.900 -0.012 0.000 1.130 688 Y CA 1.723 59.804 58.100 -0.032 0.000 1.179 688 Y CB -0.476 37.876 38.460 -0.180 0.000 0.998 688 Y HN 0.191 nan 8.280 nan 0.000 0.532 689 H N 0.045 119.050 119.070 -0.108 0.000 2.387 689 H HA -0.123 4.434 4.556 0.002 0.000 0.299 689 H C 1.853 177.093 175.328 -0.148 0.000 1.090 689 H CA 1.883 57.837 56.048 -0.157 0.000 1.332 689 H CB -0.091 29.652 29.762 -0.030 0.000 1.386 689 H HN 0.442 nan 8.280 nan 0.000 0.516 690 L N 0.097 121.222 121.223 -0.164 0.000 2.240 690 L HA -0.071 4.270 4.340 0.002 0.000 0.211 690 L C 2.602 179.381 176.870 -0.152 0.000 1.106 690 L CA 0.625 55.359 54.840 -0.178 0.000 0.793 690 L CB -0.067 41.953 42.059 -0.064 0.000 0.927 690 L HN 0.156 nan 8.230 nan 0.000 0.446 691 S N -0.950 114.652 115.700 -0.163 0.000 2.453 691 S HA -0.105 4.367 4.470 0.002 0.000 0.231 691 S C 1.793 176.293 174.600 -0.166 0.000 1.005 691 S CA 1.515 59.634 58.200 -0.135 0.000 0.949 691 S CB -0.230 62.914 63.200 -0.093 0.000 0.774 691 S HN 0.598 nan 8.310 nan 0.000 0.510 692 T N -1.138 113.248 114.554 -0.280 0.000 3.105 692 T HA 0.151 4.503 4.350 0.002 0.000 0.253 692 T C 0.263 174.899 174.700 -0.108 0.000 1.047 692 T CA -0.330 61.653 62.100 -0.196 0.000 0.944 692 T CB -0.185 68.490 68.868 -0.323 0.000 1.016 692 T HN 0.435 nan 8.240 nan 0.000 0.544 693 H N 0.679 119.539 119.070 -0.349 0.000 2.483 693 H HA 0.423 4.981 4.556 0.003 0.000 0.338 693 H C 1.165 176.001 175.328 -0.819 0.000 1.152 693 H CA -0.176 55.578 56.048 -0.489 0.000 1.264 693 H CB 2.256 31.738 29.762 -0.466 0.000 1.510 693 H HN 0.134 nan 8.280 nan 0.000 0.530 694 S N 2.484 117.067 115.700 -1.862 0.000 2.359 694 S HA -0.186 4.286 4.470 0.002 0.000 0.224 694 S C 1.376 175.257 174.600 -1.198 0.000 1.035 694 S CA 1.528 58.503 58.200 -2.041 0.000 1.018 694 S CB -0.230 61.882 63.200 -1.814 0.000 0.876 694 S HN 0.684 nan 8.310 nan 0.000 0.448 695 Y N 0.275 120.179 120.300 -0.660 0.000 2.479 695 Y HA 0.305 4.856 4.550 0.003 0.000 0.283 695 Y C 2.766 178.572 175.900 -0.158 0.000 1.109 695 Y CA 0.049 57.973 58.100 -0.293 0.000 1.239 695 Y CB -0.697 37.670 38.460 -0.155 0.000 1.108 695 Y HN 0.369 nan 8.280 nan 0.000 0.548 696 G N 0.269 109.150 108.800 0.134 0.000 2.432 696 G HA2 -0.304 3.658 3.960 0.002 0.000 0.219 696 G HA3 -0.304 3.658 3.960 0.002 0.000 0.219 696 G C 1.658 176.518 174.900 -0.067 0.000 1.135 696 G CA 1.286 46.400 45.100 0.023 0.000 0.767 696 G HN 0.614 nan 8.290 nan 0.000 0.550 697 C N -0.076 119.152 119.300 -0.120 0.000 2.432 697 C HA 0.243 4.704 4.460 0.002 0.000 0.280 697 C C 2.675 177.604 174.990 -0.102 0.000 1.353 697 C CA 0.253 59.216 59.018 -0.091 0.000 1.766 697 C CB -0.732 26.976 27.740 -0.053 0.000 1.924 697 C HN 0.275 nan 8.230 nan 0.000 0.509 698 R N 1.427 121.849 120.500 -0.129 0.000 2.073 698 R HA 0.018 4.359 4.340 0.002 0.000 0.229 698 R C 2.342 178.563 176.300 -0.132 0.000 1.120 698 R CA 1.377 57.395 56.100 -0.138 0.000 0.967 698 R CB -1.029 29.180 30.300 -0.152 0.000 0.862 698 R HN 0.574 nan 8.270 nan 0.000 0.436 699 V N 1.712 121.556 119.914 -0.116 0.000 2.427 699 V HA -0.195 3.927 4.120 0.002 0.000 0.248 699 V C 2.460 178.496 176.094 -0.097 0.000 1.051 699 V CA 1.246 63.480 62.300 -0.110 0.000 1.048 699 V CB -0.417 31.349 31.823 -0.094 0.000 0.666 699 V HN 0.124 nan 8.190 nan 0.000 0.456 700 I N 0.059 120.578 120.570 -0.085 0.000 2.179 700 I HA -0.252 3.919 4.170 0.002 0.000 0.242 700 I C 2.620 178.669 176.117 -0.114 0.000 1.088 700 I CA 1.622 62.882 61.300 -0.068 0.000 1.357 700 I CB -1.278 36.698 38.000 -0.041 0.000 1.051 700 I HN 0.432 nan 8.210 nan 0.000 0.409 701 Q N -0.060 119.629 119.800 -0.184 0.000 2.096 701 Q HA -0.201 4.140 4.340 0.002 0.000 0.204 701 Q C 2.368 178.157 176.000 -0.352 0.000 0.982 701 Q CA 1.292 56.855 55.803 -0.400 0.000 0.850 701 Q CB -0.094 28.398 28.738 -0.409 0.000 0.901 701 Q HN 0.384 nan 8.270 nan 0.000 0.422 702 R N 0.354 120.755 120.500 -0.165 0.000 2.092 702 R HA -0.053 4.288 4.340 0.002 0.000 0.231 702 R C 2.219 178.551 176.300 0.053 0.000 1.119 702 R CA 0.900 56.985 56.100 -0.025 0.000 0.970 702 R CB -0.529 29.729 30.300 -0.070 0.000 0.864 702 R HN 0.322 nan 8.270 nan 0.000 0.440 703 L N 0.491 121.703 121.223 -0.018 0.000 2.201 703 L HA -0.088 4.253 4.340 0.002 0.000 0.212 703 L C 2.259 179.158 176.870 0.049 0.000 1.105 703 L CA 0.731 55.579 54.840 0.013 0.000 0.775 703 L CB -0.229 41.818 42.059 -0.020 0.000 0.913 703 L HN 0.099 nan 8.230 nan 0.000 0.440 704 L N -0.829 120.406 121.223 0.019 0.000 2.240 704 L HA -0.122 4.220 4.340 0.002 0.000 0.211 704 L C 2.494 179.448 176.870 0.139 0.000 1.106 704 L CA 0.762 55.653 54.840 0.085 0.000 0.793 704 L CB -0.190 41.942 42.059 0.122 0.000 0.927 704 L HN 0.302 nan 8.230 nan 0.000 0.446 705 E N 0.085 120.345 120.200 0.100 0.000 2.060 705 E HA -0.131 4.220 4.350 0.002 0.000 0.189 705 E C 1.854 178.418 176.600 -0.059 0.000 0.974 705 E CA 1.015 57.463 56.400 0.079 0.000 0.808 705 E CB 0.114 29.835 29.700 0.035 0.000 0.768 705 E HN 0.380 nan 8.360 nan 0.000 0.453 706 F N 0.684 120.631 119.950 -0.005 0.000 2.698 706 F HA 0.263 4.791 4.527 0.002 0.000 0.295 706 F C 1.362 177.154 175.800 -0.013 0.000 1.124 706 F CA 0.367 58.358 58.000 -0.014 0.000 1.426 706 F CB 0.122 39.100 39.000 -0.037 0.000 1.120 706 F HN -0.040 nan 8.300 nan 0.000 0.583 707 G N 0.276 109.165 108.800 0.148 0.000 2.569 707 G HA2 0.332 4.294 3.960 0.002 0.000 0.249 707 G HA3 0.332 4.294 3.960 0.002 0.000 0.249 707 G C 0.191 175.124 174.900 0.055 0.000 1.216 707 G CA -0.134 45.014 45.100 0.080 0.000 0.845 707 G HN 0.248 nan 8.290 nan 0.000 0.568 708 S N -0.444 115.279 115.700 0.038 0.000 2.661 708 S HA 0.227 4.698 4.470 0.002 0.000 0.265 708 S C 1.840 176.458 174.600 0.029 0.000 1.225 708 S CA 0.440 58.657 58.200 0.029 0.000 0.986 708 S CB 1.169 64.381 63.200 0.021 0.000 1.008 708 S HN 0.729 nan 8.310 nan 0.000 0.565 709 S N 0.159 115.873 115.700 0.023 0.000 2.382 709 S HA -0.133 4.338 4.470 0.002 0.000 0.228 709 S C 1.549 176.162 174.600 0.021 0.000 1.027 709 S CA 1.653 59.866 58.200 0.021 0.000 0.991 709 S CB -0.897 62.311 63.200 0.014 0.000 0.823 709 S HN 0.744 nan 8.310 nan 0.000 0.469 710 E N 1.078 121.289 120.200 0.018 0.000 2.216 710 E HA -0.005 4.347 4.350 0.002 0.000 0.192 710 E C 1.659 178.272 176.600 0.021 0.000 0.988 710 E CA 0.977 57.388 56.400 0.018 0.000 0.834 710 E CB -0.141 29.567 29.700 0.014 0.000 0.772 710 E HN 0.512 nan 8.360 nan 0.000 0.479 711 D N 0.384 120.798 120.400 0.023 0.000 2.162 711 D HA -0.089 4.553 4.640 0.002 0.000 0.203 711 D C 1.668 177.989 176.300 0.035 0.000 0.967 711 D CA 0.779 54.793 54.000 0.024 0.000 0.840 711 D CB -0.094 40.718 40.800 0.020 0.000 0.972 711 D HN 0.250 nan 8.370 nan 0.000 0.482 712 Q N 0.461 120.286 119.800 0.041 0.000 2.230 712 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 712 Q C 1.974 178.004 176.000 0.049 0.000 0.963 712 Q CA 0.651 56.486 55.803 0.054 0.000 0.866 712 Q CB 0.133 28.906 28.738 0.059 0.000 0.931 712 Q HN 0.377 nan 8.270 nan 0.000 0.452 713 E N 0.281 120.504 120.200 0.038 0.000 2.047 713 E HA -0.180 4.171 4.350 0.002 0.000 0.191 713 E C 2.016 178.641 176.600 0.040 0.000 0.987 713 E CA 1.171 57.592 56.400 0.035 0.000 0.799 713 E CB -0.018 29.697 29.700 0.026 0.000 0.752 713 E HN 0.144 nan 8.360 nan 0.000 0.449 714 S N -0.185 115.538 115.700 0.039 0.000 2.399 714 S HA -0.103 4.368 4.470 0.002 0.000 0.231 714 S C 1.903 176.536 174.600 0.055 0.000 1.022 714 S CA 0.932 59.157 58.200 0.042 0.000 0.983 714 S CB -0.208 63.014 63.200 0.035 0.000 0.803 714 S HN 0.305 nan 8.310 nan 0.000 0.480 715 I N 0.639 121.244 120.570 0.058 0.000 2.333 715 I HA -0.056 4.116 4.170 0.002 0.000 0.246 715 I C 1.986 178.156 176.117 0.089 0.000 1.106 715 I CA 0.842 62.184 61.300 0.071 0.000 1.411 715 I CB -0.194 37.845 38.000 0.064 0.000 1.082 715 I HN 0.264 nan 8.210 nan 0.000 0.420 716 L N 0.360 121.632 121.223 0.081 0.000 2.240 716 L HA -0.086 4.255 4.340 0.002 0.000 0.211 716 L C 2.099 179.019 176.870 0.083 0.000 1.106 716 L CA 0.612 55.504 54.840 0.087 0.000 0.793 716 L CB -0.663 41.440 42.059 0.073 0.000 0.927 716 L HN 0.272 nan 8.230 nan 0.000 0.446 717 N N 0.610 119.352 118.700 0.070 0.000 2.205 717 N HA -0.200 4.541 4.740 0.002 0.000 0.186 717 N C 1.467 177.032 175.510 0.091 0.000 1.015 717 N CA 1.262 54.350 53.050 0.063 0.000 0.862 717 N CB -0.060 38.457 38.487 0.049 0.000 0.986 717 N HN 0.465 nan 8.380 nan 0.000 0.429 718 E N -0.309 119.964 120.200 0.121 0.000 2.489 718 E HA 0.105 4.457 4.350 0.002 0.000 0.193 718 E C 0.991 177.753 176.600 0.271 0.000 1.057 718 E CA 0.131 56.635 56.400 0.174 0.000 0.866 718 E CB 0.322 30.110 29.700 0.147 0.000 0.916 718 E HN 0.338 nan 8.360 nan 0.000 0.500 719 L N 0.185 121.548 121.223 0.233 0.000 2.817 719 L HA 0.122 4.463 4.340 0.002 0.000 0.248 719 L C 1.790 178.784 176.870 0.206 0.000 1.133 719 L CA 0.030 55.045 54.840 0.292 0.000 0.935 719 L CB 0.251 42.448 42.059 0.230 0.000 1.266 719 L HN -0.018 nan 8.230 nan 0.000 0.535 720 K N -1.293 119.175 120.400 0.112 0.000 2.525 720 K HA 0.022 4.344 4.320 0.002 0.000 0.192 720 K C 0.247 176.812 176.600 -0.058 0.000 1.029 720 K CA 0.770 57.078 56.287 0.036 0.000 1.029 720 K CB 0.130 32.642 32.500 0.019 0.000 0.814 720 K HN 0.053 nan 8.250 nan 0.000 0.503 721 D N -0.095 120.208 120.400 -0.162 0.000 2.417 721 D HA 0.105 4.747 4.640 0.002 0.000 0.207 721 D C -0.393 175.436 176.300 -0.785 0.000 1.075 721 D CA 0.320 53.985 54.000 -0.558 0.000 0.851 721 D CB 0.297 40.579 40.800 -0.864 0.000 0.976 721 D HN 0.236 nan 8.370 nan 0.000 0.505 722 F N -0.159 119.837 119.950 0.077 0.000 2.790 722 F HA 0.316 4.844 4.527 0.002 0.000 0.371 722 F C 1.209 177.141 175.800 0.221 0.000 1.293 722 F CA -0.419 57.701 58.000 0.201 0.000 1.205 722 F CB -0.030 38.970 39.000 0.000 0.000 1.047 722 F HN -0.205 nan 8.300 nan 0.000 0.510 723 I N 1.072 121.750 120.570 0.180 0.000 2.226 723 I HA -0.132 4.040 4.170 0.002 0.000 0.245 723 I C -0.506 175.640 176.117 0.047 0.000 1.100 723 I CA 1.269 62.637 61.300 0.113 0.000 1.374 723 I CB -1.444 36.584 38.000 0.047 0.000 1.057 723 I HN 0.007 nan 8.210 nan 0.000 0.413 724 P HA -0.157 nan 4.420 nan 0.000 0.220 724 P C 1.384 178.602 177.300 -0.138 0.000 1.148 724 P CA 1.592 64.620 63.100 -0.120 0.000 0.803 724 P CB -0.124 31.433 31.700 -0.237 0.000 0.782 725 Y N -1.058 119.327 120.300 0.141 0.000 2.220 725 Y HA -0.064 4.487 4.550 0.002 0.000 0.291 725 Y C 2.322 178.284 175.900 0.105 0.000 1.129 725 Y CA 0.543 58.741 58.100 0.163 0.000 1.161 725 Y CB -1.043 37.593 38.460 0.294 0.000 0.997 725 Y HN -0.179 nan 8.280 nan 0.000 0.522 726 L N -0.277 121.112 121.223 0.278 0.000 2.027 726 L HA -0.223 4.118 4.340 0.002 0.000 0.206 726 L C 2.204 179.055 176.870 -0.030 0.000 1.074 726 L CA 1.331 56.246 54.840 0.124 0.000 0.745 726 L CB -0.631 41.523 42.059 0.159 0.000 0.898 726 L HN 0.235 nan 8.230 nan 0.000 0.433 727 I N -0.499 120.009 120.570 -0.104 0.000 2.248 727 I HA -0.345 3.826 4.170 0.002 0.000 0.248 727 I C 2.141 178.075 176.117 -0.306 0.000 1.107 727 I CA 1.493 62.635 61.300 -0.263 0.000 1.373 727 I CB -0.275 37.434 38.000 -0.484 0.000 1.055 727 I HN 0.416 nan 8.210 nan 0.000 0.418 728 Q N -0.368 119.276 119.800 -0.260 0.000 2.319 728 Q HA 0.033 4.375 4.340 0.002 0.000 0.202 728 Q C 0.190 176.140 176.000 -0.085 0.000 0.896 728 Q CA -0.114 55.507 55.803 -0.303 0.000 0.942 728 Q CB 0.237 28.784 28.738 -0.319 0.000 1.083 728 Q HN 0.389 nan 8.270 nan 0.000 0.510 729 D N 0.404 120.725 120.400 -0.132 0.000 2.329 729 D HA -0.041 4.601 4.640 0.002 0.000 0.246 729 D C 1.061 177.008 176.300 -0.589 0.000 1.111 729 D CA 0.005 53.863 54.000 -0.236 0.000 0.941 729 D CB 1.007 41.722 40.800 -0.141 0.000 1.169 729 D HN 0.060 nan 8.370 nan 0.000 0.441 730 Q N 0.970 120.200 119.800 -0.950 0.000 2.311 730 Q HA -0.118 4.224 4.340 0.002 0.000 0.203 730 Q C 0.782 176.259 176.000 -0.870 0.000 0.954 730 Q CA 1.288 56.186 55.803 -1.509 0.000 0.885 730 Q CB -0.074 27.738 28.738 -1.543 0.000 0.963 730 Q HN 0.654 nan 8.270 nan 0.000 0.471 731 Y N -0.114 120.026 120.300 -0.266 0.000 2.535 731 Y HA 0.359 4.910 4.550 0.003 0.000 0.264 731 Y C 2.485 178.370 175.900 -0.025 0.000 1.087 731 Y CA -0.135 57.927 58.100 -0.064 0.000 1.285 731 Y CB 0.359 38.725 38.460 -0.156 0.000 1.200 731 Y HN 0.218 nan 8.280 nan 0.000 0.514 732 G N 1.143 109.945 108.800 0.004 0.000 2.443 732 G HA2 -0.305 3.656 3.960 0.002 0.000 0.219 732 G HA3 -0.305 3.656 3.960 0.002 0.000 0.219 732 G C 1.199 176.091 174.900 -0.014 0.000 1.131 732 G CA 1.214 46.309 45.100 -0.009 0.000 0.775 732 G HN 0.592 nan 8.290 nan 0.000 0.547 733 N N -0.985 117.646 118.700 -0.115 0.000 2.453 733 N HA -0.092 4.650 4.740 0.002 0.000 0.183 733 N C 1.629 177.044 175.510 -0.159 0.000 1.041 733 N CA 0.861 53.804 53.050 -0.177 0.000 0.900 733 N CB -0.505 37.818 38.487 -0.274 0.000 0.961 733 N HN 0.462 nan 8.380 nan 0.000 0.443 734 Y N -0.141 120.163 120.300 0.008 0.000 2.337 734 Y HA 0.078 4.629 4.550 0.002 0.000 0.293 734 Y C 2.182 178.120 175.900 0.064 0.000 1.123 734 Y CA 0.421 58.545 58.100 0.040 0.000 1.201 734 Y CB 0.193 38.674 38.460 0.035 0.000 1.011 734 Y HN -0.004 nan 8.280 nan 0.000 0.545 735 V N -0.327 119.698 119.914 0.186 0.000 2.453 735 V HA -0.259 3.863 4.120 0.002 0.000 0.247 735 V C 2.096 178.285 176.094 0.158 0.000 1.048 735 V CA 1.105 63.494 62.300 0.148 0.000 1.049 735 V CB -0.445 31.434 31.823 0.094 0.000 0.672 735 V HN 0.338 nan 8.190 nan 0.000 0.457 736 I N 0.135 120.764 120.570 0.098 0.000 2.226 736 I HA -0.232 3.939 4.170 0.002 0.000 0.245 736 I C 2.581 178.744 176.117 0.077 0.000 1.100 736 I CA 1.589 62.930 61.300 0.067 0.000 1.374 736 I CB -1.274 36.727 38.000 0.002 0.000 1.057 736 I HN 0.422 nan 8.210 nan 0.000 0.413 737 Q N -0.761 119.090 119.800 0.084 0.000 2.226 737 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 737 Q C 2.176 178.252 176.000 0.127 0.000 0.975 737 Q CA 1.462 57.324 55.803 0.099 0.000 0.866 737 Q CB -0.254 28.545 28.738 0.102 0.000 0.915 737 Q HN 0.552 nan 8.270 nan 0.000 0.440 738 Y N 0.116 120.444 120.300 0.047 0.000 2.263 738 Y HA -0.152 4.400 4.550 0.002 0.000 0.292 738 Y C 1.885 177.783 175.900 -0.004 0.000 1.130 738 Y CA 0.875 58.986 58.100 0.019 0.000 1.179 738 Y CB 0.107 38.587 38.460 0.032 0.000 0.998 738 Y HN -0.167 nan 8.280 nan 0.000 0.532 739 V N 0.320 120.253 119.914 0.031 0.000 2.548 739 V HA -0.269 3.853 4.120 0.002 0.000 0.249 739 V C 2.301 178.336 176.094 -0.098 0.000 1.055 739 V CA 1.617 63.883 62.300 -0.057 0.000 1.065 739 V CB -0.633 31.222 31.823 0.054 0.000 0.681 739 V HN 0.417 nan 8.190 nan 0.000 0.462 740 L N 0.461 121.657 121.223 -0.045 0.000 2.141 740 L HA -0.159 4.182 4.340 0.002 0.000 0.209 740 L C 2.376 179.212 176.870 -0.057 0.000 1.094 740 L CA 1.439 56.279 54.840 -0.000 0.000 0.763 740 L CB -0.349 41.756 42.059 0.077 0.000 0.908 740 L HN 0.529 nan 8.230 nan 0.000 0.437 741 Q N -0.764 118.894 119.800 -0.236 0.000 2.228 741 Q HA 0.088 4.429 4.340 0.002 0.000 0.211 741 Q C -0.160 175.566 176.000 -0.456 0.000 0.890 741 Q CA -0.161 55.310 55.803 -0.553 0.000 0.953 741 Q CB 0.263 28.555 28.738 -0.744 0.000 1.053 741 Q HN 0.323 nan 8.270 nan 0.000 0.471 742 Q N 2.240 121.849 119.800 -0.317 0.000 2.230 742 Q HA 0.165 4.506 4.340 0.002 0.000 0.253 742 Q C -0.651 175.272 176.000 -0.128 0.000 0.919 742 Q CA -0.297 55.355 55.803 -0.252 0.000 0.908 742 Q CB 1.545 30.144 28.738 -0.232 0.000 1.245 742 Q HN 0.420 nan 8.270 nan 0.000 0.437 743 D N -0.000 120.349 120.400 -0.084 0.000 2.383 743 D HA 0.012 4.653 4.640 0.002 0.000 0.248 743 D C 0.299 176.622 176.300 0.038 0.000 1.170 743 D CA -0.387 53.609 54.000 -0.008 0.000 0.977 743 D CB 0.688 41.495 40.800 0.012 0.000 1.120 743 D HN 0.303 nan 8.370 nan 0.000 0.481 744 Q N -0.823 119.015 119.800 0.063 0.000 2.466 744 Q HA 0.054 4.396 4.340 0.002 0.000 0.210 744 Q C 0.579 176.618 176.000 0.065 0.000 0.961 744 Q CA -0.048 55.783 55.803 0.047 0.000 0.953 744 Q CB -0.252 28.503 28.738 0.030 0.000 1.011 744 Q HN 0.484 nan 8.270 nan 0.000 0.516 745 F N 0.970 120.900 119.950 -0.034 0.000 2.558 745 F HA -0.080 4.449 4.527 0.002 0.000 0.298 745 F C 1.511 177.292 175.800 -0.032 0.000 1.119 745 F CA 0.502 58.483 58.000 -0.031 0.000 1.451 745 F CB 0.278 39.256 39.000 -0.035 0.000 1.091 745 F HN -0.025 nan 8.300 nan 0.000 0.563 746 T N -0.793 113.832 114.554 0.117 0.000 2.753 746 T HA 0.142 4.494 4.350 0.002 0.000 0.309 746 T C 0.358 175.058 174.700 0.001 0.000 1.043 746 T CA -0.561 61.575 62.100 0.059 0.000 0.964 746 T CB 0.029 68.917 68.868 0.032 0.000 1.206 746 T HN 0.272 nan 8.240 nan 0.000 0.528 747 N N 0.148 118.850 118.700 0.004 0.000 2.294 747 N HA 0.114 4.855 4.740 0.002 0.000 0.248 747 N C 0.963 176.465 175.510 -0.013 0.000 1.300 747 N CA -0.562 52.483 53.050 -0.009 0.000 0.925 747 N CB 0.336 38.825 38.487 0.004 0.000 1.188 747 N HN 0.849 nan 8.380 nan 0.000 0.512 748 K N -1.662 118.730 120.400 -0.014 0.000 2.217 748 K HA -0.127 4.195 4.320 0.002 0.000 0.202 748 K C 1.400 177.998 176.600 -0.003 0.000 1.051 748 K CA 1.250 57.529 56.287 -0.013 0.000 0.952 748 K CB -0.097 32.395 32.500 -0.014 0.000 0.736 748 K HN 0.586 nan 8.250 nan 0.000 0.453 749 E N 1.182 121.385 120.200 0.004 0.000 2.047 749 E HA -0.073 4.279 4.350 0.002 0.000 0.191 749 E C 2.067 178.676 176.600 0.015 0.000 0.987 749 E CA 1.205 57.613 56.400 0.012 0.000 0.799 749 E CB -0.048 29.664 29.700 0.021 0.000 0.752 749 E HN 0.178 nan 8.360 nan 0.000 0.449 750 M N 0.036 119.645 119.600 0.014 0.000 2.213 750 M HA -0.121 4.360 4.480 0.002 0.000 0.263 750 M C 2.083 178.385 176.300 0.004 0.000 1.062 750 M CA 0.897 56.204 55.300 0.011 0.000 1.105 750 M CB -0.490 32.113 32.600 0.005 0.000 1.385 750 M HN 0.117 nan 8.290 nan 0.000 0.417 751 V N 0.130 120.044 119.914 0.001 0.000 2.379 751 V HA -0.229 3.892 4.120 0.002 0.000 0.245 751 V C 1.737 177.832 176.094 0.003 0.000 1.044 751 V CA 1.758 64.058 62.300 -0.001 0.000 1.036 751 V CB -0.793 31.027 31.823 -0.006 0.000 0.664 751 V HN 0.294 nan 8.190 nan 0.000 0.453 752 D N 0.209 120.611 120.400 0.004 0.000 2.144 752 D HA -0.100 4.541 4.640 0.002 0.000 0.200 752 D C 2.024 178.330 176.300 0.009 0.000 0.978 752 D CA 1.033 55.036 54.000 0.005 0.000 0.833 752 D CB -0.154 40.648 40.800 0.003 0.000 0.961 752 D HN 0.262 nan 8.370 nan 0.000 0.470 753 I N 0.653 121.232 120.570 0.015 0.000 2.353 753 I HA -0.136 4.036 4.170 0.002 0.000 0.248 753 I C 2.182 178.312 176.117 0.021 0.000 1.119 753 I CA 0.851 62.165 61.300 0.023 0.000 1.417 753 I CB -0.809 37.213 38.000 0.037 0.000 1.078 753 I HN 0.045 nan 8.210 nan 0.000 0.421 754 K N 0.863 121.273 120.400 0.015 0.000 2.057 754 K HA -0.269 4.053 4.320 0.002 0.000 0.207 754 K C 2.195 178.805 176.600 0.016 0.000 1.049 754 K CA 1.657 57.952 56.287 0.014 0.000 0.931 754 K CB 0.036 32.540 32.500 0.006 0.000 0.714 754 K HN 0.108 nan 8.250 nan 0.000 0.440 755 Q N 1.259 121.067 119.800 0.013 0.000 2.084 755 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 755 Q C 1.467 177.475 176.000 0.012 0.000 0.978 755 Q CA 1.913 57.723 55.803 0.011 0.000 0.844 755 Q CB 0.042 28.784 28.738 0.007 0.000 0.898 755 Q HN 0.372 nan 8.270 nan 0.000 0.426 756 E N -0.355 119.852 120.200 0.012 0.000 2.118 756 E HA -0.177 4.174 4.350 0.002 0.000 0.195 756 E C 1.936 178.546 176.600 0.018 0.000 0.992 756 E CA 1.301 57.708 56.400 0.011 0.000 0.804 756 E CB -0.161 29.544 29.700 0.009 0.000 0.741 756 E HN 0.462 nan 8.360 nan 0.000 0.458 757 I N 0.832 121.414 120.570 0.020 0.000 2.202 757 I HA -0.245 3.927 4.170 0.002 0.000 0.242 757 I C 2.187 178.321 176.117 0.029 0.000 1.091 757 I CA 0.574 61.887 61.300 0.020 0.000 1.368 757 I CB -0.154 37.856 38.000 0.016 0.000 1.058 757 I HN 0.127 nan 8.210 nan 0.000 0.410 758 I N 0.903 121.489 120.570 0.027 0.000 2.226 758 I HA -0.264 3.907 4.170 0.002 0.000 0.245 758 I C 2.451 178.588 176.117 0.035 0.000 1.100 758 I CA 1.780 63.099 61.300 0.031 0.000 1.374 758 I CB -1.239 36.776 38.000 0.024 0.000 1.057 758 I HN 0.342 nan 8.210 nan 0.000 0.413 759 E N 0.208 120.424 120.200 0.026 0.000 2.110 759 E HA -0.165 4.187 4.350 0.002 0.000 0.193 759 E C 2.090 178.710 176.600 0.034 0.000 0.988 759 E CA 1.776 58.188 56.400 0.021 0.000 0.804 759 E CB -0.109 29.597 29.700 0.009 0.000 0.745 759 E HN 0.445 nan 8.360 nan 0.000 0.458 760 T N 0.584 115.169 114.554 0.052 0.000 2.821 760 T HA -0.100 4.251 4.350 0.002 0.000 0.267 760 T C 2.049 176.868 174.700 0.197 0.000 1.046 760 T CA 0.860 63.016 62.100 0.095 0.000 1.139 760 T CB -0.062 68.861 68.868 0.092 0.000 0.871 760 T HN -0.019 nan 8.240 nan 0.000 0.454 761 V N 1.549 121.579 119.914 0.193 0.000 2.453 761 V HA -0.056 4.065 4.120 0.002 0.000 0.247 761 V C 2.853 179.025 176.094 0.130 0.000 1.048 761 V CA 1.383 63.847 62.300 0.273 0.000 1.049 761 V CB -1.081 30.839 31.823 0.161 0.000 0.672 761 V HN 0.499 nan 8.190 nan 0.000 0.457 762 A N 0.563 123.422 122.820 0.065 0.000 1.933 762 A HA -0.210 4.111 4.320 0.002 0.000 0.218 762 A C 2.019 179.596 177.584 -0.012 0.000 1.175 762 A CA 1.932 53.982 52.037 0.021 0.000 0.628 762 A CB -0.571 18.437 19.000 0.013 0.000 0.814 762 A HN 0.586 nan 8.150 nan 0.000 0.444 763 N N 0.530 119.217 118.700 -0.021 0.000 2.331 763 N HA -0.052 4.689 4.740 0.002 0.000 0.180 763 N C 0.025 175.456 175.510 -0.132 0.000 1.019 763 N CA 0.882 53.895 53.050 -0.062 0.000 0.881 763 N CB -0.153 38.301 38.487 -0.055 0.000 0.972 763 N HN 0.464 nan 8.380 nan 0.000 0.435 764 N N 0.155 118.729 118.700 -0.209 0.000 2.553 764 N HA 0.120 4.862 4.740 0.002 0.000 0.298 764 N C 0.959 176.283 175.510 -0.311 0.000 1.596 764 N CA -0.022 52.784 53.050 -0.408 0.000 0.910 764 N CB 1.098 39.034 38.487 -0.918 0.000 1.336 764 N HN -0.118 nan 8.380 nan 0.000 0.497 765 V N -0.083 119.769 119.914 -0.103 0.000 2.252 765 V HA -0.242 3.879 4.120 0.002 0.000 0.249 765 V C 2.355 178.446 176.094 -0.005 0.000 1.056 765 V CA 1.702 63.999 62.300 -0.006 0.000 1.022 765 V CB -0.434 31.390 31.823 0.002 0.000 0.641 765 V HN 0.147 nan 8.190 nan 0.000 0.445 766 V N -0.196 119.694 119.914 -0.039 0.000 2.343 766 V HA -0.277 3.844 4.120 0.002 0.000 0.247 766 V C 2.454 178.546 176.094 -0.003 0.000 1.051 766 V CA 2.338 64.628 62.300 -0.016 0.000 1.036 766 V CB -0.628 31.177 31.823 -0.028 0.000 0.654 766 V HN 0.652 nan 8.190 nan 0.000 0.451 767 E N -0.839 119.321 120.200 -0.068 0.000 2.072 767 E HA -0.180 4.171 4.350 0.002 0.000 0.190 767 E C 2.221 178.871 176.600 0.084 0.000 0.982 767 E CA 1.218 57.593 56.400 -0.041 0.000 0.803 767 E CB -0.183 29.426 29.700 -0.151 0.000 0.755 767 E HN 0.754 nan 8.360 nan 0.000 0.453 768 Y N 0.282 120.595 120.300 0.022 0.000 2.200 768 Y HA -0.153 4.398 4.550 0.001 0.000 0.290 768 Y C 2.789 178.718 175.900 0.048 0.000 1.137 768 Y CA 0.653 58.760 58.100 0.010 0.000 1.163 768 Y CB 0.149 38.592 38.460 -0.029 0.000 0.988 768 Y HN 0.077 nan 8.280 nan 0.000 0.518 769 S N 0.016 115.842 115.700 0.209 0.000 2.419 769 S HA -0.146 4.325 4.470 0.002 0.000 0.233 769 S C 1.536 176.250 174.600 0.190 0.000 1.016 769 S CA 1.113 59.410 58.200 0.162 0.000 0.974 769 S CB -0.201 63.069 63.200 0.117 0.000 0.786 769 S HN 0.382 nan 8.310 nan 0.000 0.492 770 K N 0.241 120.751 120.400 0.183 0.000 2.487 770 K HA 0.067 4.388 4.320 0.002 0.000 0.192 770 K C 0.556 177.286 176.600 0.216 0.000 1.027 770 K CA 0.139 56.558 56.287 0.221 0.000 1.054 770 K CB 0.091 32.679 32.500 0.147 0.000 0.824 770 K HN 0.399 nan 8.250 nan 0.000 0.510 771 H N 1.186 120.257 119.070 0.002 0.000 2.511 771 H HA 0.063 4.621 4.556 0.004 0.000 0.346 771 H C 0.813 175.717 175.328 -0.707 0.000 1.128 771 H CA 0.464 56.387 56.048 -0.209 0.000 1.342 771 H CB 1.558 31.294 29.762 -0.043 0.000 1.470 771 H HN -0.109 nan 8.280 nan 0.000 0.546 772 K N 3.026 122.617 120.400 -1.348 0.000 2.025 772 K HA -0.105 4.216 4.320 0.002 0.000 0.207 772 K C 1.347 177.411 176.600 -0.892 0.000 1.049 772 K CA 1.502 56.739 56.287 -1.750 0.000 0.933 772 K CB 0.053 31.556 32.500 -1.662 0.000 0.714 772 K HN 0.478 nan 8.250 nan 0.000 0.438 773 F N 0.057 119.934 119.950 -0.122 0.000 2.262 773 F HA 0.161 4.690 4.527 0.003 0.000 0.292 773 F C 2.370 178.082 175.800 -0.146 0.000 1.081 773 F CA 0.360 58.288 58.000 -0.121 0.000 1.355 773 F CB -0.230 38.712 39.000 -0.097 0.000 1.069 773 F HN 0.059 nan 8.300 nan 0.000 0.506 774 A N 0.377 123.245 122.820 0.079 0.000 2.067 774 A HA -0.148 4.173 4.320 0.002 0.000 0.219 774 A C 2.266 179.804 177.584 -0.077 0.000 1.158 774 A CA 1.624 53.564 52.037 -0.161 0.000 0.661 774 A CB -1.059 17.726 19.000 -0.358 0.000 0.801 774 A HN 0.401 nan 8.150 nan 0.000 0.452 775 S N 0.844 116.531 115.700 -0.022 0.000 2.399 775 S HA -0.187 4.285 4.470 0.002 0.000 0.231 775 S C 1.606 176.202 174.600 -0.005 0.000 1.022 775 S CA 1.270 59.482 58.200 0.020 0.000 0.983 775 S CB -0.656 62.574 63.200 0.049 0.000 0.803 775 S HN 0.645 nan 8.310 nan 0.000 0.480 776 N N 1.340 120.008 118.700 -0.054 0.000 2.331 776 N HA 0.020 4.761 4.740 0.002 0.000 0.180 776 N C 1.678 177.159 175.510 -0.049 0.000 1.019 776 N CA 1.168 54.183 53.050 -0.058 0.000 0.881 776 N CB -0.326 38.101 38.487 -0.100 0.000 0.972 776 N HN 0.348 nan 8.380 nan 0.000 0.435 777 V N 0.968 120.836 119.914 -0.077 0.000 2.453 777 V HA -0.118 4.004 4.120 0.002 0.000 0.247 777 V C 2.451 178.526 176.094 -0.032 0.000 1.048 777 V CA 0.917 63.172 62.300 -0.075 0.000 1.049 777 V CB -0.315 31.415 31.823 -0.154 0.000 0.672 777 V HN 0.024 nan 8.190 nan 0.000 0.457 778 V N -0.026 119.880 119.914 -0.015 0.000 2.343 778 V HA -0.254 3.867 4.120 0.002 0.000 0.247 778 V C 2.387 178.489 176.094 0.015 0.000 1.051 778 V CA 1.945 64.260 62.300 0.025 0.000 1.036 778 V CB -0.723 31.139 31.823 0.065 0.000 0.654 778 V HN 0.598 nan 8.190 nan 0.000 0.451 779 E N 0.073 120.278 120.200 0.009 0.000 2.085 779 E HA -0.209 4.142 4.350 0.002 0.000 0.194 779 E C 2.249 178.826 176.600 -0.038 0.000 0.994 779 E CA 1.040 57.436 56.400 -0.006 0.000 0.801 779 E CB -0.133 29.568 29.700 0.002 0.000 0.743 779 E HN 0.462 nan 8.360 nan 0.000 0.453 780 K N 0.350 120.748 120.400 -0.005 0.000 2.288 780 K HA 0.031 4.352 4.320 0.002 0.000 0.201 780 K C 2.171 178.795 176.600 0.039 0.000 1.048 780 K CA 0.480 56.788 56.287 0.035 0.000 0.956 780 K CB 0.059 32.645 32.500 0.144 0.000 0.746 780 K HN -0.030 nan 8.250 nan 0.000 0.461 781 S N 1.581 117.294 115.700 0.022 0.000 2.371 781 S HA -0.042 4.429 4.470 0.002 0.000 0.224 781 S C 1.972 176.574 174.600 0.003 0.000 1.029 781 S CA 0.934 59.152 58.200 0.029 0.000 0.978 781 S CB -0.174 63.041 63.200 0.026 0.000 0.833 781 S HN 0.452 nan 8.310 nan 0.000 0.466 782 I N -0.944 119.611 120.570 -0.026 0.000 3.684 782 I HA 0.209 4.380 4.170 0.002 0.000 0.304 782 I C 1.763 177.824 176.117 -0.093 0.000 1.278 782 I CA 0.385 61.661 61.300 -0.040 0.000 1.272 782 I CB -0.049 37.935 38.000 -0.027 0.000 1.029 782 I HN 0.122 nan 8.210 nan 0.000 0.458 783 L N 0.426 121.540 121.223 -0.181 0.000 2.269 783 L HA 0.188 4.529 4.340 0.002 0.000 0.200 783 L C 1.522 178.142 176.870 -0.417 0.000 1.069 783 L CA 1.615 56.228 54.840 -0.380 0.000 0.804 783 L CB -0.409 41.273 42.059 -0.629 0.000 0.987 783 L HN 0.144 nan 8.230 nan 0.000 0.468 784 Y N -0.291 120.007 120.300 -0.003 0.000 2.467 784 Y HA 0.514 5.066 4.550 0.002 0.000 0.250 784 Y C 1.298 177.193 175.900 -0.009 0.000 1.155 784 Y CA -0.527 57.567 58.100 -0.010 0.000 1.249 784 Y CB -0.534 37.914 38.460 -0.020 0.000 1.146 784 Y HN 0.103 nan 8.280 nan 0.000 0.524 785 G N 0.583 109.435 108.800 0.087 0.000 2.444 785 G HA2 0.363 4.324 3.960 0.002 0.000 0.268 785 G HA3 0.363 4.324 3.960 0.002 0.000 0.268 785 G C 0.243 175.168 174.900 0.042 0.000 1.203 785 G CA -0.274 44.861 45.100 0.058 0.000 0.835 785 G HN 0.239 nan 8.290 nan 0.000 0.543 786 S N 1.036 116.757 115.700 0.036 0.000 2.598 786 S HA 0.073 4.545 4.470 0.002 0.000 0.256 786 S C 1.621 176.231 174.600 0.017 0.000 1.350 786 S CA 0.177 58.393 58.200 0.027 0.000 0.984 786 S CB 0.899 64.113 63.200 0.023 0.000 0.930 786 S HN 0.598 nan 8.310 nan 0.000 0.577 787 K N 1.049 121.457 120.400 0.014 0.000 2.032 787 K HA -0.143 4.178 4.320 0.002 0.000 0.209 787 K C 2.020 178.624 176.600 0.006 0.000 1.048 787 K CA 1.910 58.202 56.287 0.009 0.000 0.927 787 K CB -0.598 31.907 32.500 0.008 0.000 0.712 787 K HN 0.648 nan 8.250 nan 0.000 0.441 788 N N 0.310 119.015 118.700 0.007 0.000 2.171 788 N HA -0.107 4.634 4.740 0.002 0.000 0.184 788 N C 1.627 177.140 175.510 0.005 0.000 1.021 788 N CA 1.266 54.319 53.050 0.005 0.000 0.854 788 N CB 0.044 38.534 38.487 0.004 0.000 0.994 788 N HN 0.370 nan 8.380 nan 0.000 0.426 789 Q N 0.378 120.184 119.800 0.009 0.000 2.124 789 Q HA -0.104 4.238 4.340 0.002 0.000 0.202 789 Q C 1.974 177.980 176.000 0.010 0.000 0.977 789 Q CA 1.136 56.946 55.803 0.011 0.000 0.850 789 Q CB 0.010 28.758 28.738 0.017 0.000 0.901 789 Q HN 0.306 nan 8.270 nan 0.000 0.429 790 K N 0.578 120.983 120.400 0.008 0.000 2.062 790 K HA -0.155 4.167 4.320 0.002 0.000 0.205 790 K C 1.205 177.805 176.600 0.000 0.000 1.051 790 K CA 1.345 57.634 56.287 0.003 0.000 0.941 790 K CB 0.201 32.700 32.500 -0.002 0.000 0.719 790 K HN 0.105 nan 8.250 nan 0.000 0.440 791 D N 1.009 121.409 120.400 -0.000 0.000 2.219 791 D HA -0.147 4.495 4.640 0.002 0.000 0.205 791 D C 1.786 178.084 176.300 -0.003 0.000 0.970 791 D CA 0.560 54.559 54.000 -0.002 0.000 0.851 791 D CB -0.000 40.798 40.800 -0.003 0.000 0.943 791 D HN 0.146 nan 8.370 nan 0.000 0.488 792 L N 0.561 121.784 121.223 -0.001 0.000 2.141 792 L HA -0.050 4.291 4.340 0.002 0.000 0.209 792 L C 2.002 178.871 176.870 -0.001 0.000 1.094 792 L CA 1.187 56.026 54.840 -0.001 0.000 0.763 792 L CB -0.136 41.924 42.059 0.002 0.000 0.908 792 L HN -0.036 nan 8.230 nan 0.000 0.437 793 I N -1.241 119.332 120.570 0.004 0.000 2.480 793 I HA -0.206 3.965 4.170 0.002 0.000 0.251 793 I C 2.159 178.276 176.117 0.001 0.000 1.124 793 I CA 1.002 62.307 61.300 0.007 0.000 1.444 793 I CB -0.207 37.803 38.000 0.016 0.000 1.098 793 I HN 0.137 nan 8.210 nan 0.000 0.428 794 I N 0.829 121.398 120.570 -0.002 0.000 2.439 794 I HA -0.208 3.963 4.170 0.002 0.000 0.251 794 I C 2.696 178.806 176.117 -0.012 0.000 1.139 794 I CA 1.274 62.571 61.300 -0.006 0.000 1.438 794 I CB -0.476 37.520 38.000 -0.007 0.000 1.085 794 I HN 0.259 nan 8.210 nan 0.000 0.427 795 S N 1.081 116.773 115.700 -0.013 0.000 2.440 795 S HA -0.137 4.334 4.470 0.002 0.000 0.238 795 S C 1.831 176.416 174.600 -0.024 0.000 1.010 795 S CA 0.801 58.990 58.200 -0.019 0.000 0.972 795 S CB -0.313 62.876 63.200 -0.017 0.000 0.774 795 S HN 0.373 nan 8.310 nan 0.000 0.501 796 K N 0.909 121.297 120.400 -0.021 0.000 2.366 796 K HA 0.263 4.585 4.320 0.002 0.000 0.198 796 K C 1.634 178.218 176.600 -0.027 0.000 1.044 796 K CA 0.660 56.931 56.287 -0.025 0.000 0.973 796 K CB -0.203 32.283 32.500 -0.023 0.000 0.767 796 K HN 0.585 nan 8.250 nan 0.000 0.475 797 I N -0.006 120.551 120.570 -0.023 0.000 3.790 797 I HA 0.036 4.208 4.170 0.002 0.000 0.305 797 I C 0.771 176.873 176.117 -0.025 0.000 1.253 797 I CA -0.196 61.091 61.300 -0.022 0.000 1.355 797 I CB 0.121 38.112 38.000 -0.016 0.000 1.137 797 I HN -0.128 nan 8.210 nan 0.000 0.435 798 L N 4.537 125.745 121.223 -0.026 0.000 2.525 798 L HA 0.106 4.447 4.340 0.002 0.000 0.278 798 L C -1.748 175.098 176.870 -0.039 0.000 1.218 798 L CA -1.359 53.465 54.840 -0.026 0.000 0.878 798 L CB -0.101 41.943 42.059 -0.024 0.000 1.127 798 L HN -0.032 nan 8.230 nan 0.000 0.492 799 P HA 0.090 nan 4.420 nan 0.000 0.271 799 P C -0.052 177.207 177.300 -0.069 0.000 1.218 799 P CA -0.268 62.811 63.100 -0.036 0.000 0.780 799 P CB 0.745 32.465 31.700 0.033 0.000 0.901 800 R N 0.968 121.354 120.500 -0.190 0.000 2.092 800 R HA -0.072 4.269 4.340 0.002 0.000 0.231 800 R C 0.533 176.823 176.300 -0.017 0.000 1.119 800 R CA 1.770 57.767 56.100 -0.171 0.000 0.970 800 R CB -0.182 29.891 30.300 -0.379 0.000 0.864 800 R HN 0.716 nan 8.270 nan 0.000 0.440 801 D N -2.732 117.722 120.400 0.090 0.000 2.921 801 D HA 0.133 4.774 4.640 0.002 0.000 0.329 801 D C 0.016 176.378 176.300 0.104 0.000 1.293 801 D CA -0.846 53.218 54.000 0.106 0.000 0.964 801 D CB 0.378 41.257 40.800 0.131 0.000 1.435 801 D HN -0.411 nan 8.370 nan 0.000 0.548 802 K N -0.530 119.911 120.400 0.068 0.000 2.148 802 K HA 0.007 4.328 4.320 0.002 0.000 0.204 802 K C 1.123 177.746 176.600 0.039 0.000 1.050 802 K CA 0.927 57.242 56.287 0.045 0.000 0.942 802 K CB -0.456 32.060 32.500 0.027 0.000 0.724 802 K HN 0.327 nan 8.250 nan 0.000 0.446 803 N N 0.344 119.060 118.700 0.028 0.000 2.300 803 N HA -0.075 4.667 4.740 0.002 0.000 0.179 803 N C 1.626 177.103 175.510 -0.055 0.000 1.016 803 N CA 0.931 53.961 53.050 -0.033 0.000 0.876 803 N CB -0.204 38.229 38.487 -0.089 0.000 0.979 803 N HN 0.335 nan 8.380 nan 0.000 0.432 804 H N -0.411 118.662 119.070 0.004 0.000 2.389 804 H HA 0.162 4.719 4.556 0.002 0.000 0.299 804 H C 1.845 177.178 175.328 0.008 0.000 1.081 804 H CA 1.383 57.434 56.048 0.005 0.000 1.345 804 H CB 0.059 29.822 29.762 0.003 0.000 1.393 804 H HN 0.233 nan 8.280 nan 0.000 0.520 805 A N 0.382 123.277 122.820 0.125 0.000 1.898 805 A HA -0.081 4.240 4.320 0.002 0.000 0.216 805 A C 2.195 179.811 177.584 0.053 0.000 1.181 805 A CA 1.047 53.129 52.037 0.075 0.000 0.620 805 A CB -0.581 18.453 19.000 0.055 0.000 0.819 805 A HN 0.319 nan 8.150 nan 0.000 0.442 806 L N -0.913 120.332 121.223 0.036 0.000 2.109 806 L HA -0.045 4.296 4.340 0.002 0.000 0.207 806 L C 0.903 177.784 176.870 0.019 0.000 1.086 806 L CA 0.945 55.799 54.840 0.022 0.000 0.760 806 L CB -0.172 41.892 42.059 0.007 0.000 0.910 806 L HN 0.366 nan 8.230 nan 0.000 0.437 807 N N 0.101 118.807 118.700 0.011 0.000 2.904 807 N HA 0.303 5.044 4.740 0.002 0.000 0.257 807 N C -0.984 174.541 175.510 0.025 0.000 1.363 807 N CA -0.143 52.910 53.050 0.005 0.000 0.856 807 N CB 0.298 38.770 38.487 -0.025 0.000 1.166 807 N HN -0.005 nan 8.380 nan 0.000 0.499 808 L N 0.786 122.040 121.223 0.050 0.000 2.399 808 L HA 0.370 4.711 4.340 0.002 0.000 0.266 808 L C 0.904 177.809 176.870 0.057 0.000 1.114 808 L CA -0.492 54.388 54.840 0.066 0.000 0.804 808 L CB 0.996 43.097 42.059 0.070 0.000 1.146 808 L HN 0.316 nan 8.230 nan 0.000 0.451 809 E N 0.732 120.966 120.200 0.056 0.000 2.314 809 E HA 0.048 4.400 4.350 0.002 0.000 0.262 809 E C -0.360 176.268 176.600 0.046 0.000 1.093 809 E CA -0.701 55.726 56.400 0.045 0.000 0.908 809 E CB 0.880 30.605 29.700 0.041 0.000 1.091 809 E HN 0.495 nan 8.360 nan 0.000 0.425 810 D N 0.883 121.308 120.400 0.041 0.000 2.363 810 D HA -0.097 4.544 4.640 0.002 0.000 0.226 810 D C 0.531 176.849 176.300 0.030 0.000 1.020 810 D CA 0.750 54.777 54.000 0.044 0.000 0.892 810 D CB 0.037 40.862 40.800 0.041 0.000 0.900 810 D HN 0.400 nan 8.370 nan 0.000 0.531 811 D N -0.526 119.889 120.400 0.024 0.000 2.431 811 D HA -0.046 4.596 4.640 0.002 0.000 0.213 811 D C 0.293 176.599 176.300 0.010 0.000 1.130 811 D CA -0.153 53.855 54.000 0.014 0.000 0.834 811 D CB -0.241 40.566 40.800 0.012 0.000 0.985 811 D HN -0.080 nan 8.370 nan 0.000 0.504 812 S N 0.452 116.160 115.700 0.014 0.000 2.585 812 S HA 0.258 4.729 4.470 0.002 0.000 0.273 812 S C -1.633 172.963 174.600 -0.007 0.000 1.339 812 S CA -0.820 57.385 58.200 0.008 0.000 1.028 812 S CB 1.742 64.955 63.200 0.021 0.000 0.906 812 S HN -0.239 nan 8.310 nan 0.000 0.528 813 P HA -0.167 nan 4.420 nan 0.000 0.216 813 P C 1.710 178.994 177.300 -0.027 0.000 1.154 813 P CA 1.404 64.492 63.100 -0.020 0.000 0.865 813 P CB -0.030 31.657 31.700 -0.023 0.000 0.789 814 M N -1.523 118.059 119.600 -0.029 0.000 2.067 814 M HA -0.117 4.364 4.480 0.002 0.000 0.260 814 M C 2.021 178.270 176.300 -0.084 0.000 1.069 814 M CA 1.677 56.948 55.300 -0.048 0.000 1.117 814 M CB -1.385 31.194 32.600 -0.034 0.000 1.334 814 M HN -0.064 nan 8.290 nan 0.000 0.407 815 I N 0.071 120.601 120.570 -0.066 0.000 2.493 815 I HA -0.208 3.963 4.170 0.002 0.000 0.254 815 I C 2.376 178.438 176.117 -0.092 0.000 1.160 815 I CA 1.073 62.316 61.300 -0.096 0.000 1.445 815 I CB -1.163 36.836 38.000 -0.001 0.000 1.086 815 I HN 0.300 nan 8.210 nan 0.000 0.433 816 L N -0.619 120.574 121.223 -0.050 0.000 2.291 816 L HA -0.115 4.226 4.340 0.002 0.000 0.214 816 L C 2.490 179.333 176.870 -0.045 0.000 1.120 816 L CA 0.967 55.786 54.840 -0.034 0.000 0.799 816 L CB -0.195 41.855 42.059 -0.015 0.000 0.925 816 L HN 0.196 nan 8.230 nan 0.000 0.446 817 M N -1.147 118.415 119.600 -0.063 0.000 2.357 817 M HA -0.045 4.436 4.480 0.002 0.000 0.266 817 M C 2.145 178.381 176.300 -0.107 0.000 1.095 817 M CA 1.278 56.545 55.300 -0.054 0.000 1.156 817 M CB 0.068 32.646 32.600 -0.036 0.000 1.365 817 M HN 0.108 nan 8.290 nan 0.000 0.447 818 I N 0.252 120.708 120.570 -0.191 0.000 2.315 818 I HA -0.269 3.902 4.170 0.002 0.000 0.248 818 I C 2.045 177.991 176.117 -0.284 0.000 1.117 818 I CA 1.312 62.433 61.300 -0.298 0.000 1.404 818 I CB -0.310 37.371 38.000 -0.532 0.000 1.071 818 I HN 0.237 nan 8.210 nan 0.000 0.419 819 K N 0.169 120.432 120.400 -0.228 0.000 2.296 819 K HA -0.076 4.245 4.320 0.002 0.000 0.200 819 K C 0.504 177.051 176.600 -0.087 0.000 1.048 819 K CA 0.422 56.639 56.287 -0.118 0.000 0.966 819 K CB -0.186 32.287 32.500 -0.045 0.000 0.754 819 K HN 0.243 nan 8.250 nan 0.000 0.466 820 D N 0.565 120.914 120.400 -0.084 0.000 2.313 820 D HA -0.031 4.610 4.640 0.002 0.000 0.247 820 D C 1.134 177.363 176.300 -0.119 0.000 1.094 820 D CA -0.043 53.917 54.000 -0.067 0.000 0.925 820 D CB 1.047 41.848 40.800 0.002 0.000 1.188 820 D HN 0.078 nan 8.370 nan 0.000 0.430 821 Q N 1.399 121.072 119.800 -0.212 0.000 2.230 821 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 821 Q C 0.918 176.735 176.000 -0.305 0.000 0.963 821 Q CA 1.194 56.780 55.803 -0.362 0.000 0.866 821 Q CB -0.098 28.282 28.738 -0.596 0.000 0.931 821 Q HN 0.492 nan 8.270 nan 0.000 0.452 822 F N 0.666 120.667 119.950 0.085 0.000 2.500 822 F HA 0.404 4.932 4.527 0.003 0.000 0.285 822 F C 2.322 178.231 175.800 0.182 0.000 1.088 822 F CA 0.299 58.401 58.000 0.171 0.000 1.432 822 F CB -0.235 38.798 39.000 0.055 0.000 1.131 822 F HN 0.105 nan 8.300 nan 0.000 0.582 823 A N 0.993 123.956 122.820 0.239 0.000 2.119 823 A HA -0.145 4.177 4.320 0.002 0.000 0.217 823 A C 1.773 179.390 177.584 0.056 0.000 1.153 823 A CA 1.478 53.601 52.037 0.143 0.000 0.692 823 A CB -1.200 17.852 19.000 0.088 0.000 0.799 823 A HN 0.534 nan 8.150 nan 0.000 0.458 824 N N -1.378 117.301 118.700 -0.034 0.000 2.309 824 N HA -0.198 4.543 4.740 0.002 0.000 0.182 824 N C 1.247 176.668 175.510 -0.148 0.000 1.018 824 N CA 1.734 54.691 53.050 -0.156 0.000 0.876 824 N CB -0.774 37.545 38.487 -0.281 0.000 0.972 824 N HN 0.553 nan 8.380 nan 0.000 0.434 825 Y N 0.137 120.442 120.300 0.009 0.000 2.314 825 Y HA 0.032 4.582 4.550 0.001 0.000 0.293 825 Y C 2.279 178.185 175.900 0.010 0.000 1.129 825 Y CA 0.646 58.755 58.100 0.014 0.000 1.201 825 Y CB -0.023 38.459 38.460 0.036 0.000 0.999 825 Y HN -0.020 nan 8.280 nan 0.000 0.541 826 V N -0.211 119.802 119.914 0.166 0.000 2.427 826 V HA -0.268 3.853 4.120 0.002 0.000 0.248 826 V C 2.165 178.284 176.094 0.042 0.000 1.051 826 V CA 1.157 63.512 62.300 0.092 0.000 1.048 826 V CB -0.512 31.362 31.823 0.085 0.000 0.666 826 V HN 0.348 nan 8.190 nan 0.000 0.456 827 I N 0.219 120.798 120.570 0.015 0.000 2.179 827 I HA -0.262 3.909 4.170 0.002 0.000 0.242 827 I C 2.639 178.748 176.117 -0.014 0.000 1.088 827 I CA 1.698 62.987 61.300 -0.018 0.000 1.357 827 I CB -1.274 36.692 38.000 -0.058 0.000 1.051 827 I HN 0.437 nan 8.210 nan 0.000 0.409 828 Q N 0.414 120.207 119.800 -0.012 0.000 2.135 828 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 828 Q C 2.182 178.192 176.000 0.016 0.000 0.981 828 Q CA 1.674 57.476 55.803 -0.001 0.000 0.856 828 Q CB -0.154 28.588 28.738 0.007 0.000 0.902 828 Q HN 0.276 nan 8.270 nan 0.000 0.425 829 K N 0.686 121.105 120.400 0.031 0.000 2.217 829 K HA -0.041 4.280 4.320 0.002 0.000 0.202 829 K C 1.699 178.297 176.600 -0.003 0.000 1.051 829 K CA 0.576 56.874 56.287 0.017 0.000 0.952 829 K CB 0.040 32.554 32.500 0.023 0.000 0.736 829 K HN 0.111 nan 8.250 nan 0.000 0.453 830 L N -0.453 120.770 121.223 -0.001 0.000 2.056 830 L HA -0.148 4.193 4.340 0.002 0.000 0.207 830 L C 2.011 178.875 176.870 -0.009 0.000 1.078 830 L CA 0.687 55.523 54.840 -0.008 0.000 0.749 830 L CB -0.330 41.725 42.059 -0.006 0.000 0.901 830 L HN -0.033 nan 8.230 nan 0.000 0.433 831 V N 0.364 120.274 119.914 -0.007 0.000 2.324 831 V HA -0.321 3.800 4.120 0.002 0.000 0.250 831 V C 2.182 178.272 176.094 -0.007 0.000 1.060 831 V CA 1.994 64.290 62.300 -0.006 0.000 1.042 831 V CB -0.756 31.064 31.823 -0.005 0.000 0.650 831 V HN 0.530 nan 8.190 nan 0.000 0.450 832 N N 0.687 119.382 118.700 -0.008 0.000 2.171 832 N HA -0.093 4.648 4.740 0.002 0.000 0.184 832 N C 1.658 177.158 175.510 -0.016 0.000 1.021 832 N CA 1.830 54.874 53.050 -0.010 0.000 0.854 832 N CB -0.334 38.146 38.487 -0.011 0.000 0.994 832 N HN 0.596 nan 8.380 nan 0.000 0.426 833 V N -2.485 117.415 119.914 -0.022 0.000 3.647 833 V HA 0.270 4.391 4.120 0.002 0.000 0.279 833 V C 0.710 176.793 176.094 -0.019 0.000 1.314 833 V CA -0.264 62.019 62.300 -0.028 0.000 1.125 833 V CB -0.366 31.430 31.823 -0.046 0.000 0.907 833 V HN -0.105 nan 8.190 nan 0.000 0.434 834 S N 1.590 117.283 115.700 -0.013 0.000 2.565 834 S HA 0.249 4.720 4.470 0.002 0.000 0.276 834 S C 0.121 174.717 174.600 -0.006 0.000 1.326 834 S CA -0.152 58.042 58.200 -0.009 0.000 1.045 834 S CB 1.071 64.266 63.200 -0.007 0.000 0.918 834 S HN 0.746 nan 8.310 nan 0.000 0.505 835 E N 1.398 121.595 120.200 -0.005 0.000 2.390 835 E HA 0.195 4.546 4.350 0.002 0.000 0.261 835 E C 1.494 178.094 176.600 -0.001 0.000 1.076 835 E CA -0.148 56.251 56.400 -0.003 0.000 0.905 835 E CB 0.533 30.232 29.700 -0.002 0.000 0.984 835 E HN 0.745 nan 8.360 nan 0.000 0.427 836 G N 3.513 112.313 108.800 -0.000 0.000 2.547 836 G HA2 -0.342 3.620 3.960 0.002 0.000 0.221 836 G HA3 -0.342 3.620 3.960 0.002 0.000 0.221 836 G C 1.096 175.997 174.900 0.001 0.000 1.140 836 G CA 1.270 46.370 45.100 0.001 0.000 0.760 836 G HN 0.712 nan 8.290 nan 0.000 0.583 837 E N -0.196 120.005 120.200 0.001 0.000 2.072 837 E HA 0.025 4.376 4.350 0.002 0.000 0.190 837 E C 2.828 179.429 176.600 0.001 0.000 0.982 837 E CA 0.531 56.932 56.400 0.002 0.000 0.803 837 E CB -0.275 29.426 29.700 0.001 0.000 0.755 837 E HN 0.406 nan 8.360 nan 0.000 0.453 838 G N 1.568 110.368 108.800 -0.001 0.000 2.403 838 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 838 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 838 G C 1.513 176.413 174.900 -0.001 0.000 1.154 838 G CA 0.461 45.559 45.100 -0.002 0.000 0.784 838 G HN 0.071 nan 8.290 nan 0.000 0.538 839 K N 0.519 120.918 120.400 -0.001 0.000 2.097 839 K HA -0.052 4.269 4.320 0.002 0.000 0.206 839 K C 2.369 178.970 176.600 0.002 0.000 1.049 839 K CA 1.302 57.589 56.287 -0.001 0.000 0.933 839 K CB -0.160 32.339 32.500 -0.001 0.000 0.717 839 K HN 0.245 nan 8.250 nan 0.000 0.442 840 K N 0.562 120.964 120.400 0.003 0.000 2.103 840 K HA -0.123 4.198 4.320 0.002 0.000 0.207 840 K C 1.959 178.564 176.600 0.008 0.000 1.048 840 K CA 1.218 57.509 56.287 0.006 0.000 0.930 840 K CB 0.024 32.528 32.500 0.006 0.000 0.716 840 K HN 0.156 nan 8.250 nan 0.000 0.444 841 L N 0.217 121.444 121.223 0.008 0.000 2.209 841 L HA -0.051 4.290 4.340 0.002 0.000 0.207 841 L C 2.142 179.018 176.870 0.011 0.000 1.094 841 L CA 0.549 55.396 54.840 0.012 0.000 0.790 841 L CB -0.134 41.932 42.059 0.010 0.000 0.932 841 L HN 0.148 nan 8.230 nan 0.000 0.447 842 I N -1.180 119.393 120.570 0.005 0.000 2.333 842 I HA -0.189 3.983 4.170 0.002 0.000 0.246 842 I C 2.430 178.549 176.117 0.004 0.000 1.106 842 I CA 0.658 61.959 61.300 0.001 0.000 1.411 842 I CB -0.196 37.801 38.000 -0.005 0.000 1.082 842 I HN -0.049 nan 8.210 nan 0.000 0.420 843 V N 1.138 121.055 119.914 0.005 0.000 2.287 843 V HA -0.311 3.810 4.120 0.002 0.000 0.248 843 V C 2.319 178.422 176.094 0.014 0.000 1.053 843 V CA 2.161 64.466 62.300 0.007 0.000 1.027 843 V CB -0.353 31.474 31.823 0.006 0.000 0.646 843 V HN 0.403 nan 8.190 nan 0.000 0.447 844 I N -0.293 120.286 120.570 0.016 0.000 2.676 844 I HA -0.118 4.053 4.170 0.002 0.000 0.259 844 I C 2.302 178.437 176.117 0.030 0.000 1.194 844 I CA 1.102 62.415 61.300 0.021 0.000 1.473 844 I CB -0.165 37.846 38.000 0.019 0.000 1.096 844 I HN 0.273 nan 8.210 nan 0.000 0.443 845 A N 0.728 123.566 122.820 0.029 0.000 1.968 845 A HA -0.074 4.247 4.320 0.002 0.000 0.217 845 A C 2.123 179.738 177.584 0.051 0.000 1.169 845 A CA 1.193 53.252 52.037 0.037 0.000 0.638 845 A CB -0.604 18.411 19.000 0.024 0.000 0.812 845 A HN 0.479 nan 8.150 nan 0.000 0.446 846 I N -1.007 119.585 120.570 0.037 0.000 2.286 846 I HA -0.180 3.992 4.170 0.002 0.000 0.245 846 I C 2.626 178.798 176.117 0.093 0.000 1.104 846 I CA 0.897 62.228 61.300 0.050 0.000 1.397 846 I CB -0.311 37.699 38.000 0.015 0.000 1.072 846 I HN 0.218 nan 8.210 nan 0.000 0.417 847 R N 0.938 121.473 120.500 0.059 0.000 2.105 847 R HA -0.135 4.207 4.340 0.002 0.000 0.239 847 R C 2.387 178.720 176.300 0.054 0.000 1.135 847 R CA 1.491 57.621 56.100 0.049 0.000 0.967 847 R CB -0.422 29.895 30.300 0.028 0.000 0.861 847 R HN 0.376 nan 8.270 nan 0.000 0.442 848 A N -0.083 122.776 122.820 0.065 0.000 2.014 848 A HA -0.170 4.151 4.320 0.002 0.000 0.218 848 A C 1.865 179.494 177.584 0.076 0.000 1.163 848 A CA 0.786 52.857 52.037 0.056 0.000 0.652 848 A CB -0.456 18.576 19.000 0.055 0.000 0.808 848 A HN 0.459 nan 8.150 nan 0.000 0.449 849 Y N 0.537 120.831 120.300 -0.009 0.000 2.314 849 Y HA -0.016 4.534 4.550 0.001 0.000 0.293 849 Y C 1.755 177.646 175.900 -0.015 0.000 1.129 849 Y CA 1.386 59.479 58.100 -0.012 0.000 1.201 849 Y CB -0.162 38.290 38.460 -0.014 0.000 0.999 849 Y HN 0.210 nan 8.280 nan 0.000 0.541 850 L N -0.234 121.000 121.223 0.017 0.000 2.141 850 L HA -0.181 4.161 4.340 0.002 0.000 0.209 850 L C 1.831 178.632 176.870 -0.114 0.000 1.094 850 L CA 1.249 56.055 54.840 -0.057 0.000 0.763 850 L CB -0.503 41.570 42.059 0.023 0.000 0.908 850 L HN 0.168 nan 8.230 nan 0.000 0.437 851 D N 0.161 120.512 120.400 -0.082 0.000 2.149 851 D HA -0.163 4.479 4.640 0.002 0.000 0.201 851 D C 2.090 178.327 176.300 -0.105 0.000 0.972 851 D CA 0.994 54.950 54.000 -0.073 0.000 0.835 851 D CB 0.042 40.818 40.800 -0.040 0.000 0.966 851 D HN 0.257 nan 8.370 nan 0.000 0.476 852 K N -0.220 120.090 120.400 -0.150 0.000 2.025 852 K HA -0.095 4.226 4.320 0.002 0.000 0.207 852 K C 1.049 177.541 176.600 -0.181 0.000 1.049 852 K CA 0.360 56.555 56.287 -0.153 0.000 0.933 852 K CB 0.024 32.429 32.500 -0.158 0.000 0.714 852 K HN -0.031 nan 8.250 nan 0.000 0.438 865 A N 0.008 122.807 122.820 -0.036 0.000 2.066 865 A HA -0.055 4.267 4.320 0.002 0.000 0.218 865 A C 2.063 179.605 177.584 -0.071 0.000 1.157 865 A CA 1.644 53.658 52.037 -0.038 0.000 0.670 865 A CB -0.478 18.508 19.000 -0.024 0.000 0.804 865 A HN 0.857 nan 8.150 nan 0.000 0.453 866 S N -0.737 114.900 115.700 -0.105 0.000 2.387 866 S HA -0.080 4.392 4.470 0.002 0.000 0.226 866 S C 1.724 176.257 174.600 -0.112 0.000 1.026 866 S CA 1.234 59.331 58.200 -0.172 0.000 0.972 866 S CB -0.653 62.421 63.200 -0.211 0.000 0.814 866 S HN 0.413 nan 8.310 nan 0.000 0.477 867 V N 1.607 121.492 119.914 -0.049 0.000 2.951 867 V HA 0.021 4.142 4.120 0.002 0.000 0.255 867 V C 2.421 178.514 176.094 -0.002 0.000 1.088 867 V CA 1.258 63.560 62.300 0.004 0.000 1.109 867 V CB -0.409 31.454 31.823 0.067 0.000 0.724 867 V HN 0.396 nan 8.190 nan 0.000 0.471 868 E N 0.190 120.379 120.200 -0.017 0.000 2.106 868 E HA -0.236 4.116 4.350 0.002 0.000 0.192 868 E C 2.094 178.685 176.600 -0.016 0.000 0.984 868 E CA 1.212 57.604 56.400 -0.013 0.000 0.806 868 E CB -0.023 29.669 29.700 -0.013 0.000 0.750 868 E HN 0.442 nan 8.360 nan 0.000 0.458 869 K N 0.758 121.138 120.400 -0.033 0.000 2.167 869 K HA 0.017 4.338 4.320 0.002 0.000 0.203 869 K C 2.106 178.688 176.600 -0.030 0.000 1.052 869 K CA 0.398 56.665 56.287 -0.032 0.000 0.956 869 K CB -0.065 32.404 32.500 -0.053 0.000 0.735 869 K HN 0.017 nan 8.250 nan 0.000 0.451 870 L N -0.394 120.807 121.223 -0.038 0.000 2.095 870 L HA -0.011 4.330 4.340 0.002 0.000 0.204 870 L C 2.337 179.206 176.870 -0.002 0.000 1.080 870 L CA 0.956 55.781 54.840 -0.026 0.000 0.759 870 L CB -0.573 41.465 42.059 -0.035 0.000 0.914 870 L HN 0.195 nan 8.230 nan 0.000 0.439 871 A N 0.507 123.330 122.820 0.006 0.000 1.849 871 A HA -0.280 4.041 4.320 0.002 0.000 0.217 871 A C 2.519 180.107 177.584 0.006 0.000 1.202 871 A CA 2.298 54.343 52.037 0.012 0.000 0.629 871 A CB -1.048 17.958 19.000 0.010 0.000 0.834 871 A HN 0.389 nan 8.150 nan 0.000 0.447 872 A N -0.646 122.176 122.820 0.002 0.000 1.877 872 A HA -0.026 4.295 4.320 0.002 0.000 0.216 872 A C 2.128 179.714 177.584 0.003 0.000 1.186 872 A CA 1.553 53.591 52.037 0.003 0.000 0.620 872 A CB -0.680 18.322 19.000 0.002 0.000 0.822 872 A HN 0.495 nan 8.150 nan 0.000 0.443 873 L N -0.472 120.752 121.223 0.002 0.000 2.456 873 L HA -0.102 4.240 4.340 0.002 0.000 0.224 873 L C 2.245 179.116 176.870 0.003 0.000 1.148 873 L CA 0.339 55.180 54.840 0.002 0.000 0.825 873 L CB -0.331 41.728 42.059 0.001 0.000 0.937 873 L HN 0.252 nan 8.230 nan 0.000 0.450 874 V N -0.613 119.303 119.914 0.004 0.000 2.331 874 V HA -0.105 4.016 4.120 0.002 0.000 0.242 874 V C 1.394 177.491 176.094 0.006 0.000 1.034 874 V CA 0.834 63.137 62.300 0.006 0.000 1.027 874 V CB -0.125 31.704 31.823 0.010 0.000 0.667 874 V HN 0.404 nan 8.190 nan 0.000 0.457 875 E N 0.000 120.204 120.200 0.006 0.000 2.725 875 E HA 0.000 4.351 4.350 0.002 0.000 0.291 875 E CA 0.000 56.403 56.400 0.005 0.000 0.976 875 E CB 0.000 29.703 29.700 0.004 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440