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_E 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 0.000 174.520 174.600 -0.134 0.000 1.055 515 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 515 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 516 P HA -0.031 nan 4.420 nan 0.000 0.215 516 P C 1.293 178.552 177.300 -0.069 0.000 1.157 516 P CA 0.985 64.034 63.100 -0.084 0.000 0.868 516 P CB 0.099 31.759 31.700 -0.067 0.000 0.788 517 L N -1.735 119.450 121.223 -0.064 0.000 2.141 517 L HA -0.120 4.222 4.340 0.004 0.000 0.209 517 L C 2.413 179.326 176.870 0.072 0.000 1.094 517 L CA 1.033 55.911 54.840 0.062 0.000 0.763 517 L CB -0.740 41.441 42.059 0.204 0.000 0.908 517 L HN -0.020 nan 8.230 nan 0.000 0.437 518 L N -0.577 120.573 121.223 -0.121 0.000 2.156 518 L HA -0.163 4.179 4.340 0.004 0.000 0.208 518 L C 2.364 179.126 176.870 -0.180 0.000 1.095 518 L CA 1.098 55.761 54.840 -0.296 0.000 0.770 518 L CB -0.301 41.512 42.059 -0.410 0.000 0.914 518 L HN 0.260 nan 8.230 nan 0.000 0.439 519 E N -0.513 119.609 120.200 -0.130 0.000 2.208 519 E HA -0.241 4.111 4.350 0.004 0.000 0.193 519 E C 2.043 178.590 176.600 -0.088 0.000 0.988 519 E CA 0.539 56.875 56.400 -0.107 0.000 0.828 519 E CB 0.040 29.689 29.700 -0.086 0.000 0.763 519 E HN 0.449 nan 8.360 nan 0.000 0.478 520 Q N 0.400 120.160 119.800 -0.067 0.000 2.297 520 Q HA -0.114 4.228 4.340 0.004 0.000 0.204 520 Q C 2.023 177.977 176.000 -0.076 0.000 0.962 520 Q CA 0.465 56.235 55.803 -0.056 0.000 0.879 520 Q CB 0.206 28.925 28.738 -0.031 0.000 0.947 520 Q HN 0.208 nan 8.270 nan 0.000 0.462 521 L N 0.706 121.872 121.223 -0.094 0.000 2.102 521 L HA -0.086 4.256 4.340 0.004 0.000 0.202 521 L C 2.392 179.179 176.870 -0.139 0.000 1.076 521 L CA 1.596 56.354 54.840 -0.137 0.000 0.761 521 L CB -0.260 41.711 42.059 -0.146 0.000 0.921 521 L HN 0.135 nan 8.230 nan 0.000 0.444 522 R N -1.216 119.190 120.500 -0.156 0.000 2.115 522 R HA -0.001 4.341 4.340 0.004 0.000 0.226 522 R C 0.961 177.176 176.300 -0.143 0.000 1.100 522 R CA 1.399 57.385 56.100 -0.190 0.000 0.980 522 R CB -0.732 29.418 30.300 -0.250 0.000 0.875 522 R HN 0.299 nan 8.270 nan 0.000 0.445 523 N N 0.485 119.118 118.700 -0.111 0.000 2.313 523 N HA 0.075 4.817 4.740 0.004 0.000 0.207 523 N C -0.592 174.878 175.510 -0.066 0.000 1.141 523 N CA 0.195 53.195 53.050 -0.084 0.000 0.830 523 N CB 1.106 39.549 38.487 -0.073 0.000 1.008 523 N HN 0.216 nan 8.380 nan 0.000 0.481 534 M N 0.808 120.410 119.600 0.003 0.000 2.369 534 M HA 0.542 5.024 4.480 0.004 0.000 0.291 534 M C 0.378 176.810 176.300 0.220 0.000 1.178 534 M CA -0.455 54.862 55.300 0.028 0.000 0.996 534 M CB 1.297 33.828 32.600 -0.116 0.000 1.472 534 M HN 0.755 nan 8.290 nan 0.000 0.496 535 S N -0.475 115.356 115.700 0.218 0.000 2.732 535 S HA 0.519 4.992 4.470 0.004 0.000 0.293 535 S C 0.337 175.061 174.600 0.207 0.000 1.159 535 S CA -0.998 57.353 58.200 0.252 0.000 0.847 535 S CB 0.762 64.018 63.200 0.094 0.000 1.169 535 S HN 0.709 nan 8.310 nan 0.000 0.501 536 L N 0.913 122.188 121.223 0.086 0.000 2.456 536 L HA -0.041 4.301 4.340 0.004 0.000 0.224 536 L C 2.411 179.318 176.870 0.062 0.000 1.148 536 L CA 1.164 56.032 54.840 0.047 0.000 0.825 536 L CB -0.688 41.359 42.059 -0.020 0.000 0.937 536 L HN 0.806 nan 8.230 nan 0.000 0.450 537 K N -1.121 119.313 120.400 0.056 0.000 2.296 537 K HA -0.074 4.248 4.320 0.004 0.000 0.200 537 K C 0.849 177.486 176.600 0.063 0.000 1.048 537 K CA 0.955 57.273 56.287 0.052 0.000 0.966 537 K CB -0.069 32.443 32.500 0.020 0.000 0.754 537 K HN 0.179 nan 8.250 nan 0.000 0.466 538 D N 1.877 122.309 120.400 0.053 0.000 2.347 538 D HA 0.005 4.648 4.640 0.004 0.000 0.213 538 D C 1.301 177.625 176.300 0.041 0.000 0.985 538 D CA 0.726 54.752 54.000 0.043 0.000 0.879 538 D CB 0.196 41.009 40.800 0.022 0.000 0.919 538 D HN 0.525 nan 8.370 nan 0.000 0.526 539 I N -2.404 118.170 120.570 0.007 0.000 3.399 539 I HA 0.277 4.450 4.170 0.004 0.000 0.345 539 I C 0.820 176.955 176.117 0.030 0.000 1.512 539 I CA -0.643 60.619 61.300 -0.062 0.000 1.047 539 I CB -0.175 37.554 38.000 -0.452 0.000 1.552 539 I HN -0.325 nan 8.210 nan 0.000 0.494 540 F N 2.198 122.128 119.950 -0.034 0.000 2.407 540 F HA 0.255 4.784 4.527 0.004 0.000 0.299 540 F C 1.964 177.707 175.800 -0.096 0.000 1.097 540 F CA 1.377 59.349 58.000 -0.046 0.000 1.422 540 F CB 0.162 39.141 39.000 -0.035 0.000 1.067 540 F HN 0.239 nan 8.300 nan 0.000 0.539 541 G N -1.511 107.156 108.800 -0.220 0.000 2.453 541 G HA2 -0.119 3.844 3.960 0.004 0.000 0.215 541 G HA3 -0.119 3.844 3.960 0.004 0.000 0.215 541 G C -0.082 174.389 174.900 -0.715 0.000 1.147 541 G CA 0.379 45.119 45.100 -0.600 0.000 0.802 541 G HN 0.545 nan 8.290 nan 0.000 0.535 542 H N -0.427 118.628 119.070 -0.025 0.000 2.471 542 H HA 0.467 5.026 4.556 0.004 0.000 0.234 542 H C 1.186 176.604 175.328 0.151 0.000 1.388 542 H CA -0.301 55.796 56.048 0.081 0.000 1.198 542 H CB 1.103 30.982 29.762 0.194 0.000 1.714 542 H HN 0.076 nan 8.280 nan 0.000 0.536 543 S N 0.405 116.149 115.700 0.075 0.000 2.362 543 S HA -0.102 4.370 4.470 0.004 0.000 0.221 543 S C 1.980 176.681 174.600 0.167 0.000 1.032 543 S CA 0.598 58.856 58.200 0.097 0.000 0.973 543 S CB 0.064 63.261 63.200 -0.006 0.000 0.849 543 S HN 0.414 nan 8.310 nan 0.000 0.465 544 L N 2.276 123.551 121.223 0.087 0.000 2.083 544 L HA -0.037 4.305 4.340 0.004 0.000 0.209 544 L C 2.230 179.176 176.870 0.126 0.000 1.083 544 L CA 1.809 56.696 54.840 0.078 0.000 0.752 544 L CB -0.504 41.564 42.059 0.015 0.000 0.899 544 L HN 0.335 nan 8.230 nan 0.000 0.433 545 E N -1.371 118.929 120.200 0.167 0.000 2.150 545 E HA -0.244 4.109 4.350 0.004 0.000 0.193 545 E C 2.016 178.699 176.600 0.138 0.000 0.985 545 E CA 1.083 57.571 56.400 0.146 0.000 0.814 545 E CB -0.206 29.599 29.700 0.174 0.000 0.752 545 E HN 0.548 nan 8.360 nan 0.000 0.466 546 F N 0.159 120.160 119.950 0.085 0.000 2.293 546 F HA -0.100 4.429 4.527 0.004 0.000 0.297 546 F C 2.411 178.273 175.800 0.103 0.000 1.089 546 F CA 0.677 58.734 58.000 0.095 0.000 1.377 546 F CB -0.133 38.951 39.000 0.139 0.000 1.051 546 F HN 0.206 nan 8.300 nan 0.000 0.511 547 C N -0.057 119.409 119.300 0.278 0.000 2.446 547 C HA -0.135 4.327 4.460 0.004 0.000 0.277 547 C C 2.560 177.662 174.990 0.187 0.000 1.275 547 C CA 0.862 60.014 59.018 0.222 0.000 1.727 547 C CB -0.902 26.951 27.740 0.188 0.000 2.010 547 C HN 0.353 nan 8.230 nan 0.000 0.486 548 K N 0.212 120.700 120.400 0.145 0.000 2.296 548 K HA -0.035 4.287 4.320 0.004 0.000 0.200 548 K C 0.315 177.010 176.600 0.159 0.000 1.048 548 K CA 0.528 56.904 56.287 0.149 0.000 0.966 548 K CB -0.107 32.450 32.500 0.095 0.000 0.754 548 K HN 0.476 nan 8.250 nan 0.000 0.466 549 D N 0.388 120.802 120.400 0.023 0.000 2.304 549 D HA -0.028 4.614 4.640 0.004 0.000 0.247 549 D C 0.904 177.009 176.300 -0.324 0.000 1.089 549 D CA 0.057 53.974 54.000 -0.138 0.000 0.910 549 D CB 1.319 41.995 40.800 -0.206 0.000 1.199 549 D HN -0.022 nan 8.370 nan 0.000 0.426 550 Q N 1.803 121.118 119.800 -0.808 0.000 1.990 550 Q HA -0.200 4.142 4.340 0.004 0.000 0.200 550 Q C 1.345 177.008 176.000 -0.561 0.000 0.980 550 Q CA 1.243 56.335 55.803 -1.186 0.000 0.832 550 Q CB -0.033 27.739 28.738 -1.609 0.000 0.897 550 Q HN 0.639 nan 8.270 nan 0.000 0.427 551 H N -1.131 117.751 119.070 -0.312 0.000 2.423 551 H HA -0.042 4.516 4.556 0.003 0.000 0.297 551 H C 1.940 177.239 175.328 -0.049 0.000 1.075 551 H CA 1.270 57.221 56.048 -0.161 0.000 1.342 551 H CB -0.210 29.457 29.762 -0.158 0.000 1.395 551 H HN 0.515 nan 8.280 nan 0.000 0.530 552 G N -0.276 108.528 108.800 0.007 0.000 2.421 552 G HA2 -0.225 3.737 3.960 0.004 0.000 0.217 552 G HA3 -0.225 3.737 3.960 0.004 0.000 0.217 552 G C 2.023 177.135 174.900 0.354 0.000 1.143 552 G CA 0.855 46.046 45.100 0.152 0.000 0.784 552 G HN 0.379 nan 8.290 nan 0.000 0.541 553 S N 0.461 116.259 115.700 0.162 0.000 2.357 553 S HA -0.061 4.411 4.470 0.004 0.000 0.221 553 S C 2.487 177.166 174.600 0.131 0.000 1.031 553 S CA 0.995 59.300 58.200 0.175 0.000 0.982 553 S CB -0.220 63.076 63.200 0.160 0.000 0.853 553 S HN 0.439 nan 8.310 nan 0.000 0.458 554 R N -0.374 120.162 120.500 0.061 0.000 2.159 554 R HA -0.081 4.261 4.340 0.004 0.000 0.237 554 R C 2.021 178.385 176.300 0.107 0.000 1.131 554 R CA 1.565 57.685 56.100 0.032 0.000 0.982 554 R CB -0.549 29.745 30.300 -0.009 0.000 0.868 554 R HN 0.558 nan 8.270 nan 0.000 0.453 555 F N 1.368 121.350 119.950 0.053 0.000 2.163 555 F HA -0.005 4.524 4.527 0.003 0.000 0.297 555 F C 1.880 177.701 175.800 0.035 0.000 1.094 555 F CA 1.024 59.062 58.000 0.063 0.000 1.290 555 F CB -0.085 39.000 39.000 0.141 0.000 1.017 555 F HN -0.181 nan 8.300 nan 0.000 0.483 556 I N 0.250 120.776 120.570 -0.074 0.000 2.353 556 I HA -0.262 3.910 4.170 0.004 0.000 0.248 556 I C 2.272 178.262 176.117 -0.212 0.000 1.119 556 I CA 1.127 62.296 61.300 -0.217 0.000 1.417 556 I CB -0.604 37.421 38.000 0.042 0.000 1.078 556 I HN 0.223 nan 8.210 nan 0.000 0.421 557 Q N 0.349 120.092 119.800 -0.095 0.000 2.096 557 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 557 Q C 2.340 178.222 176.000 -0.195 0.000 0.982 557 Q CA 1.467 57.214 55.803 -0.094 0.000 0.850 557 Q CB -0.244 28.490 28.738 -0.005 0.000 0.901 557 Q HN 0.384 nan 8.270 nan 0.000 0.422 558 R N 0.463 120.845 120.500 -0.196 0.000 2.081 558 R HA -0.152 4.190 4.340 0.004 0.000 0.235 558 R C 1.895 178.006 176.300 -0.315 0.000 1.131 558 R CA 1.220 57.194 56.100 -0.209 0.000 0.960 558 R CB 0.171 30.390 30.300 -0.134 0.000 0.856 558 R HN 0.222 nan 8.270 nan 0.000 0.436 559 E N 0.550 120.493 120.200 -0.429 0.000 2.112 559 E HA -0.127 4.225 4.350 0.004 0.000 0.190 559 E C 2.085 178.441 176.600 -0.407 0.000 0.979 559 E CA 0.699 56.837 56.400 -0.436 0.000 0.814 559 E CB -0.106 29.234 29.700 -0.599 0.000 0.762 559 E HN 0.386 nan 8.360 nan 0.000 0.460 560 L N 0.610 121.568 121.223 -0.442 0.000 2.265 560 L HA -0.141 4.202 4.340 0.004 0.000 0.215 560 L C 2.336 178.761 176.870 -0.743 0.000 1.117 560 L CA 0.900 55.442 54.840 -0.497 0.000 0.782 560 L CB -0.403 41.351 42.059 -0.508 0.000 0.914 560 L HN 0.051 nan 8.230 nan 0.000 0.441 561 A N -0.445 121.817 122.820 -0.930 0.000 2.016 561 A HA -0.114 4.208 4.320 0.004 0.000 0.217 561 A C 2.235 179.429 177.584 -0.649 0.000 1.162 561 A CA 1.794 52.975 52.037 -1.427 0.000 0.662 561 A CB -0.401 17.986 19.000 -1.022 0.000 0.812 561 A HN 0.490 nan 8.150 nan 0.000 0.450 562 T N -4.473 109.839 114.554 -0.404 0.000 2.955 562 T HA 0.219 4.571 4.350 0.004 0.000 0.251 562 T C 0.803 175.402 174.700 -0.168 0.000 1.002 562 T CA 0.449 62.416 62.100 -0.221 0.000 0.970 562 T CB -0.154 68.614 68.868 -0.167 0.000 1.091 562 T HN 0.098 nan 8.240 nan 0.000 0.495 563 S N 4.088 119.669 115.700 -0.199 0.000 2.572 563 S HA 0.375 4.847 4.470 0.004 0.000 0.279 563 S C -2.082 172.460 174.600 -0.096 0.000 1.341 563 S CA -0.871 57.246 58.200 -0.138 0.000 1.043 563 S CB 0.576 63.684 63.200 -0.153 0.000 0.887 563 S HN 0.411 nan 8.310 nan 0.000 0.516 564 P HA 0.160 nan 4.420 nan 0.000 0.273 564 P C 0.457 177.742 177.300 -0.025 0.000 1.250 564 P CA -0.294 62.785 63.100 -0.035 0.000 0.793 564 P CB 0.444 32.129 31.700 -0.025 0.000 1.011 565 A N 1.167 123.980 122.820 -0.013 0.000 1.940 565 A HA -0.172 4.150 4.320 0.004 0.000 0.219 565 A C 2.356 179.947 177.584 0.011 0.000 1.176 565 A CA 2.203 54.239 52.037 -0.002 0.000 0.631 565 A CB -1.644 17.353 19.000 -0.004 0.000 0.814 565 A HN 0.571 nan 8.150 nan 0.000 0.446 566 S N -0.389 115.315 115.700 0.007 0.000 2.356 566 S HA -0.159 4.313 4.470 0.004 0.000 0.223 566 S C 1.838 176.458 174.600 0.032 0.000 1.032 566 S CA 1.478 59.687 58.200 0.015 0.000 1.005 566 S CB -0.324 62.878 63.200 0.002 0.000 0.867 566 S HN 0.718 nan 8.310 nan 0.000 0.449 567 E N 0.880 121.092 120.200 0.019 0.000 2.150 567 E HA -0.096 4.256 4.350 0.004 0.000 0.193 567 E C 2.044 178.681 176.600 0.062 0.000 0.985 567 E CA 0.749 57.166 56.400 0.029 0.000 0.814 567 E CB -0.039 29.658 29.700 -0.006 0.000 0.752 567 E HN 0.428 nan 8.360 nan 0.000 0.466 568 K N 0.749 121.182 120.400 0.056 0.000 2.103 568 K HA -0.112 4.210 4.320 0.004 0.000 0.204 568 K C 1.982 178.740 176.600 0.264 0.000 1.052 568 K CA 0.918 57.281 56.287 0.125 0.000 0.945 568 K CB 0.037 32.566 32.500 0.048 0.000 0.722 568 K HN 0.108 nan 8.250 nan 0.000 0.443 569 E N 0.493 120.793 120.200 0.166 0.000 2.106 569 E HA -0.138 4.214 4.350 0.004 0.000 0.192 569 E C 1.975 178.701 176.600 0.210 0.000 0.984 569 E CA 0.831 57.335 56.400 0.172 0.000 0.806 569 E CB 0.077 29.831 29.700 0.089 0.000 0.750 569 E HN 0.011 nan 8.360 nan 0.000 0.458 570 V N 1.526 121.549 119.914 0.181 0.000 2.343 570 V HA -0.237 3.885 4.120 0.004 0.000 0.247 570 V C 2.129 178.354 176.094 0.218 0.000 1.051 570 V CA 1.171 63.597 62.300 0.211 0.000 1.036 570 V CB -0.263 31.680 31.823 0.200 0.000 0.654 570 V HN 0.291 nan 8.190 nan 0.000 0.451 571 I N -0.799 119.904 120.570 0.223 0.000 2.286 571 I HA -0.190 3.982 4.170 0.004 0.000 0.245 571 I C 2.290 178.493 176.117 0.143 0.000 1.104 571 I CA 1.699 63.120 61.300 0.201 0.000 1.397 571 I CB -1.235 36.940 38.000 0.292 0.000 1.072 571 I HN 0.335 nan 8.210 nan 0.000 0.417 572 F N 2.738 122.706 119.950 0.029 0.000 2.075 572 F HA -0.224 4.306 4.527 0.003 0.000 0.297 572 F C 2.304 177.974 175.800 -0.217 0.000 1.113 572 F CA 1.689 59.494 58.000 -0.326 0.000 1.218 572 F CB -0.314 38.455 39.000 -0.385 0.000 0.984 572 F HN 0.118 nan 8.300 nan 0.000 0.472 573 N N 0.467 119.213 118.700 0.076 0.000 2.443 573 N HA -0.182 4.560 4.740 0.004 0.000 0.184 573 N C 1.730 177.166 175.510 -0.123 0.000 1.037 573 N CA 1.176 54.222 53.050 -0.007 0.000 0.896 573 N CB -0.415 38.137 38.487 0.108 0.000 0.959 573 N HN 0.601 nan 8.380 nan 0.000 0.442 574 E N 0.762 120.880 120.200 -0.136 0.000 2.075 574 E HA -0.007 4.345 4.350 0.004 0.000 0.190 574 E C 1.588 178.052 176.600 -0.225 0.000 0.969 574 E CA 0.354 56.645 56.400 -0.182 0.000 0.815 574 E CB 0.186 29.753 29.700 -0.221 0.000 0.776 574 E HN 0.430 nan 8.360 nan 0.000 0.457 575 I N -0.777 119.630 120.570 -0.272 0.000 3.861 575 I HA 0.162 4.334 4.170 0.004 0.000 0.329 575 I C 1.880 177.745 176.117 -0.421 0.000 1.321 575 I CA -0.224 60.913 61.300 -0.272 0.000 1.126 575 I CB 0.015 37.909 38.000 -0.178 0.000 1.018 575 I HN -0.065 nan 8.210 nan 0.000 0.407 576 R N 0.251 120.390 120.500 -0.602 0.000 2.148 576 R HA -0.083 4.259 4.340 0.004 0.000 0.227 576 R C 0.807 176.875 176.300 -0.386 0.000 1.103 576 R CA 1.459 57.115 56.100 -0.740 0.000 0.983 576 R CB -0.677 29.097 30.300 -0.876 0.000 0.874 576 R HN 0.318 nan 8.270 nan 0.000 0.451 577 D N 1.103 121.346 120.400 -0.263 0.000 2.277 577 D HA -0.056 4.587 4.640 0.004 0.000 0.208 577 D C 0.197 176.423 176.300 -0.123 0.000 0.962 577 D CA 0.905 54.808 54.000 -0.162 0.000 0.865 577 D CB 0.016 40.743 40.800 -0.123 0.000 0.939 577 D HN 0.296 nan 8.370 nan 0.000 0.510 578 D N 0.070 120.391 120.400 -0.132 0.000 2.738 578 D HA 0.232 4.874 4.640 0.004 0.000 0.246 578 D C 1.227 177.490 176.300 -0.061 0.000 1.270 578 D CA -0.100 53.854 54.000 -0.076 0.000 0.833 578 D CB 0.808 41.572 40.800 -0.060 0.000 1.040 578 D HN -0.008 nan 8.370 nan 0.000 0.487 579 A N 0.493 123.262 122.820 -0.085 0.000 1.929 579 A HA -0.078 4.244 4.320 0.004 0.000 0.216 579 A C 2.041 179.679 177.584 0.090 0.000 1.176 579 A CA 0.582 52.595 52.037 -0.040 0.000 0.628 579 A CB -0.096 18.828 19.000 -0.125 0.000 0.816 579 A HN 0.172 nan 8.150 nan 0.000 0.444 580 I N 0.052 120.678 120.570 0.093 0.000 2.252 580 I HA -0.200 3.972 4.170 0.004 0.000 0.245 580 I C 2.416 178.583 176.117 0.084 0.000 1.102 580 I CA 1.745 63.130 61.300 0.141 0.000 1.385 580 I CB -1.400 36.667 38.000 0.113 0.000 1.064 580 I HN 0.563 nan 8.210 nan 0.000 0.414 581 E N 1.316 121.543 120.200 0.046 0.000 2.110 581 E HA -0.192 4.160 4.350 0.004 0.000 0.193 581 E C 2.414 179.035 176.600 0.034 0.000 0.988 581 E CA 0.949 57.368 56.400 0.031 0.000 0.804 581 E CB 0.056 29.765 29.700 0.015 0.000 0.745 581 E HN 0.444 nan 8.360 nan 0.000 0.458 582 L N 0.325 121.574 121.223 0.043 0.000 2.156 582 L HA -0.089 4.253 4.340 0.004 0.000 0.208 582 L C 2.552 179.459 176.870 0.062 0.000 1.095 582 L CA 0.587 55.458 54.840 0.052 0.000 0.770 582 L CB -0.089 42.007 42.059 0.061 0.000 0.914 582 L HN 0.087 nan 8.230 nan 0.000 0.439 583 S N 0.099 115.855 115.700 0.093 0.000 2.382 583 S HA -0.129 4.343 4.470 0.004 0.000 0.228 583 S C 1.612 176.241 174.600 0.048 0.000 1.027 583 S CA 1.172 59.429 58.200 0.094 0.000 0.991 583 S CB -0.258 63.016 63.200 0.124 0.000 0.823 583 S HN 0.484 nan 8.310 nan 0.000 0.469 584 N N 1.286 120.014 118.700 0.047 0.000 2.457 584 N HA 0.005 4.747 4.740 0.004 0.000 0.180 584 N C 0.302 175.839 175.510 0.045 0.000 1.050 584 N CA 0.394 53.484 53.050 0.067 0.000 0.906 584 N CB -0.176 38.341 38.487 0.049 0.000 0.968 584 N HN 0.442 nan 8.380 nan 0.000 0.445 585 D N 0.488 120.854 120.400 -0.057 0.000 2.341 585 D HA 0.025 4.667 4.640 0.004 0.000 0.245 585 D C 1.405 177.372 176.300 -0.555 0.000 1.106 585 D CA -0.193 53.689 54.000 -0.196 0.000 0.905 585 D CB 2.065 42.819 40.800 -0.077 0.000 1.202 585 D HN -0.237 nan 8.370 nan 0.000 0.426 586 V N 3.643 123.034 119.914 -0.871 0.000 2.407 586 V HA -0.218 3.904 4.120 0.004 0.000 0.248 586 V C 1.603 177.149 176.094 -0.914 0.000 1.055 586 V CA 1.573 62.993 62.300 -1.466 0.000 1.049 586 V CB -0.544 30.475 31.823 -1.340 0.000 0.662 586 V HN 0.546 nan 8.190 nan 0.000 0.455 587 F N -0.078 119.796 119.950 -0.127 0.000 2.712 587 F HA 0.369 4.898 4.527 0.003 0.000 0.297 587 F C 2.274 178.177 175.800 0.172 0.000 1.114 587 F CA 0.563 58.630 58.000 0.112 0.000 1.305 587 F CB -0.278 38.741 39.000 0.032 0.000 1.086 587 F HN 0.129 nan 8.300 nan 0.000 0.599 588 G N 0.879 109.789 108.800 0.184 0.000 2.572 588 G HA2 -0.227 3.735 3.960 0.004 0.000 0.216 588 G HA3 -0.227 3.735 3.960 0.004 0.000 0.216 588 G C 1.218 176.197 174.900 0.131 0.000 1.133 588 G CA 0.892 46.091 45.100 0.164 0.000 0.791 588 G HN 0.515 nan 8.290 nan 0.000 0.538 589 N N -0.728 117.981 118.700 0.014 0.000 2.244 589 N HA -0.149 4.593 4.740 0.004 0.000 0.183 589 N C 1.722 177.229 175.510 -0.005 0.000 1.016 589 N CA 0.986 54.010 53.050 -0.043 0.000 0.866 589 N CB -0.569 37.816 38.487 -0.169 0.000 0.980 589 N HN 0.393 nan 8.380 nan 0.000 0.430 590 Y N 0.444 120.820 120.300 0.127 0.000 2.274 590 Y HA -0.051 4.501 4.550 0.003 0.000 0.290 590 Y C 2.341 178.338 175.900 0.161 0.000 1.145 590 Y CA 0.715 58.898 58.100 0.138 0.000 1.203 590 Y CB -0.211 38.324 38.460 0.124 0.000 0.984 590 Y HN -0.007 nan 8.280 nan 0.000 0.533 591 V N -0.090 120.017 119.914 0.322 0.000 2.548 591 V HA -0.246 3.876 4.120 0.004 0.000 0.249 591 V C 2.078 178.398 176.094 0.377 0.000 1.055 591 V CA 1.171 63.646 62.300 0.292 0.000 1.065 591 V CB -0.450 31.544 31.823 0.286 0.000 0.681 591 V HN 0.377 nan 8.190 nan 0.000 0.462 592 I N -0.138 120.638 120.570 0.344 0.000 2.439 592 I HA -0.178 3.995 4.170 0.004 0.000 0.251 592 I C 2.496 178.883 176.117 0.451 0.000 1.139 592 I CA 1.293 62.827 61.300 0.389 0.000 1.438 592 I CB -1.255 36.944 38.000 0.332 0.000 1.085 592 I HN 0.418 nan 8.210 nan 0.000 0.427 593 Q N 0.776 120.801 119.800 0.375 0.000 2.084 593 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 593 Q C 2.068 178.240 176.000 0.287 0.000 0.978 593 Q CA 1.155 57.176 55.803 0.363 0.000 0.844 593 Q CB -0.012 28.865 28.738 0.232 0.000 0.898 593 Q HN 0.349 nan 8.270 nan 0.000 0.426 594 K N -0.053 120.487 120.400 0.232 0.000 2.283 594 K HA -0.072 4.250 4.320 0.004 0.000 0.202 594 K C 1.462 178.087 176.600 0.042 0.000 1.048 594 K CA 0.862 57.241 56.287 0.152 0.000 0.948 594 K CB -0.037 32.513 32.500 0.084 0.000 0.742 594 K HN 0.224 nan 8.250 nan 0.000 0.458 595 F N -0.844 119.159 119.950 0.089 0.000 2.780 595 F HA 0.037 4.566 4.527 0.003 0.000 0.299 595 F C 1.576 177.248 175.800 -0.213 0.000 1.146 595 F CA 0.387 58.363 58.000 -0.040 0.000 1.428 595 F CB 0.006 38.994 39.000 -0.019 0.000 1.115 595 F HN -0.081 nan 8.300 nan 0.000 0.583 596 F N -0.436 119.557 119.950 0.071 0.000 2.374 596 F HA -0.015 4.514 4.527 0.004 0.000 0.291 596 F C 2.382 177.893 175.800 -0.483 0.000 1.084 596 F CA 0.711 58.660 58.000 -0.086 0.000 1.413 596 F CB -0.132 38.865 39.000 -0.004 0.000 1.099 596 F HN -0.109 nan 8.300 nan 0.000 0.534 597 E N -0.340 119.562 120.200 -0.496 0.000 2.112 597 E HA -0.101 4.251 4.350 0.004 0.000 0.190 597 E C 1.195 177.290 176.600 -0.841 0.000 0.979 597 E CA 1.223 56.991 56.400 -1.053 0.000 0.814 597 E CB 0.045 29.231 29.700 -0.856 0.000 0.762 597 E HN 0.403 nan 8.360 nan 0.000 0.460 598 F N -0.449 119.368 119.950 -0.222 0.000 2.767 598 F HA 0.337 4.866 4.527 0.003 0.000 0.323 598 F C 1.119 176.829 175.800 -0.149 0.000 1.091 598 F CA -0.193 57.705 58.000 -0.172 0.000 1.192 598 F CB 0.824 39.703 39.000 -0.201 0.000 1.056 598 F HN -0.041 nan 8.300 nan 0.000 0.571 599 G N 0.525 109.326 108.800 0.003 0.000 2.651 599 G HA2 0.347 4.310 3.960 0.004 0.000 0.260 599 G HA3 0.347 4.310 3.960 0.004 0.000 0.260 599 G C 0.093 174.970 174.900 -0.038 0.000 1.216 599 G CA -0.141 44.966 45.100 0.011 0.000 0.913 599 G HN 0.201 nan 8.290 nan 0.000 0.535 600 S N -0.863 114.785 115.700 -0.086 0.000 2.669 600 S HA 0.263 4.735 4.470 0.004 0.000 0.270 600 S C 1.351 175.893 174.600 -0.097 0.000 1.225 600 S CA -0.325 57.825 58.200 -0.084 0.000 0.991 600 S CB 1.736 64.875 63.200 -0.102 0.000 0.987 600 S HN 0.656 nan 8.310 nan 0.000 0.552 601 K N -0.217 120.148 120.400 -0.058 0.000 2.097 601 K HA -0.082 4.240 4.320 0.004 0.000 0.206 601 K C 1.671 178.228 176.600 -0.071 0.000 1.049 601 K CA 1.576 57.840 56.287 -0.039 0.000 0.933 601 K CB -0.521 31.970 32.500 -0.015 0.000 0.717 601 K HN 0.703 nan 8.250 nan 0.000 0.442 602 I N 1.131 121.640 120.570 -0.101 0.000 2.315 602 I HA -0.229 3.943 4.170 0.004 0.000 0.248 602 I C 2.286 178.283 176.117 -0.200 0.000 1.117 602 I CA 1.233 62.464 61.300 -0.115 0.000 1.404 602 I CB -0.257 37.683 38.000 -0.100 0.000 1.071 602 I HN 0.153 nan 8.210 nan 0.000 0.419 603 Q N 0.520 120.107 119.800 -0.354 0.000 2.083 603 Q HA -0.151 4.191 4.340 0.004 0.000 0.198 603 Q C 2.200 177.946 176.000 -0.422 0.000 0.969 603 Q CA 1.159 56.538 55.803 -0.706 0.000 0.838 603 Q CB -0.128 27.966 28.738 -1.073 0.000 0.900 603 Q HN 0.453 nan 8.270 nan 0.000 0.436 604 K N 0.446 120.681 120.400 -0.276 0.000 2.097 604 K HA -0.098 4.224 4.320 0.004 0.000 0.206 604 K C 1.679 178.238 176.600 -0.069 0.000 1.049 604 K CA 1.039 57.208 56.287 -0.197 0.000 0.933 604 K CB 0.004 32.502 32.500 -0.004 0.000 0.717 604 K HN 0.130 nan 8.250 nan 0.000 0.442 605 N N 0.138 118.807 118.700 -0.053 0.000 2.244 605 N HA -0.083 4.659 4.740 0.004 0.000 0.183 605 N C 1.560 177.048 175.510 -0.037 0.000 1.016 605 N CA 1.225 54.266 53.050 -0.015 0.000 0.866 605 N CB -0.334 38.145 38.487 -0.014 0.000 0.980 605 N HN 0.129 nan 8.380 nan 0.000 0.430 606 T N 1.231 115.754 114.554 -0.052 0.000 2.812 606 T HA 0.055 4.407 4.350 0.004 0.000 0.264 606 T C 2.100 176.741 174.700 -0.098 0.000 1.042 606 T CA 0.567 62.655 62.100 -0.019 0.000 1.140 606 T CB -0.153 68.784 68.868 0.116 0.000 0.870 606 T HN 0.119 nan 8.240 nan 0.000 0.445 607 L N 0.726 121.849 121.223 -0.166 0.000 2.056 607 L HA -0.056 4.287 4.340 0.004 0.000 0.207 607 L C 2.671 179.179 176.870 -0.603 0.000 1.078 607 L CA 0.762 55.344 54.840 -0.430 0.000 0.749 607 L CB -0.717 41.048 42.059 -0.490 0.000 0.901 607 L HN 0.118 nan 8.230 nan 0.000 0.433 608 V N -0.146 119.640 119.914 -0.213 0.000 2.343 608 V HA -0.292 3.830 4.120 0.004 0.000 0.247 608 V C 1.983 178.052 176.094 -0.042 0.000 1.051 608 V CA 1.918 64.197 62.300 -0.035 0.000 1.036 608 V CB -0.539 31.359 31.823 0.124 0.000 0.654 608 V HN 0.426 nan 8.190 nan 0.000 0.451 609 D N -0.515 119.848 120.400 -0.060 0.000 2.263 609 D HA -0.158 4.484 4.640 0.004 0.000 0.208 609 D C 2.292 178.572 176.300 -0.033 0.000 0.971 609 D CA 0.971 54.956 54.000 -0.026 0.000 0.867 609 D CB -0.147 40.637 40.800 -0.026 0.000 0.929 609 D HN 0.529 nan 8.370 nan 0.000 0.492 610 Q N -1.036 118.694 119.800 -0.117 0.000 2.269 610 Q HA -0.008 4.334 4.340 0.004 0.000 0.201 610 Q C 1.299 177.360 176.000 0.100 0.000 0.946 610 Q CA 0.445 56.206 55.803 -0.070 0.000 0.877 610 Q CB 0.115 28.753 28.738 -0.166 0.000 0.963 610 Q HN 0.265 nan 8.270 nan 0.000 0.472 611 F N 1.411 121.394 119.950 0.055 0.000 2.456 611 F HA 0.071 4.601 4.527 0.004 0.000 0.298 611 F C 0.633 176.449 175.800 0.027 0.000 1.104 611 F CA 0.284 58.314 58.000 0.049 0.000 1.435 611 F CB -0.199 38.846 39.000 0.075 0.000 1.078 611 F HN -0.194 nan 8.300 nan 0.000 0.546 612 K N 0.319 120.834 120.400 0.192 0.000 2.436 612 K HA 0.303 4.625 4.320 0.004 0.000 0.282 612 K C 1.191 177.835 176.600 0.073 0.000 1.044 612 K CA 0.820 57.171 56.287 0.107 0.000 1.028 612 K CB -0.148 32.393 32.500 0.067 0.000 0.919 612 K HN 0.334 nan 8.250 nan 0.000 0.474 613 G N 2.871 111.700 108.800 0.048 0.000 2.175 613 G HA2 -0.227 3.736 3.960 0.004 0.000 0.244 613 G HA3 -0.227 3.736 3.960 0.004 0.000 0.244 613 G C 0.197 175.112 174.900 0.025 0.000 0.982 613 G CA -0.177 44.938 45.100 0.025 0.000 0.641 613 G HN 0.699 nan 8.290 nan 0.000 0.527 614 N N -0.442 118.284 118.700 0.044 0.000 2.184 614 N HA 0.213 4.955 4.740 0.004 0.000 0.234 614 N C 1.820 177.323 175.510 -0.012 0.000 1.282 614 N CA -0.250 52.817 53.050 0.029 0.000 0.877 614 N CB 0.091 38.621 38.487 0.072 0.000 1.184 614 N HN 0.198 nan 8.380 nan 0.000 0.510 615 M N 0.806 120.396 119.600 -0.017 0.000 2.175 615 M HA -0.034 4.449 4.480 0.004 0.000 0.264 615 M C 2.038 178.294 176.300 -0.073 0.000 1.063 615 M CA 1.319 56.585 55.300 -0.057 0.000 1.119 615 M CB -0.348 32.230 32.600 -0.037 0.000 1.377 615 M HN 0.118 nan 8.290 nan 0.000 0.415 616 K N -0.093 120.273 120.400 -0.057 0.000 2.057 616 K HA -0.203 4.119 4.320 0.004 0.000 0.206 616 K C 2.026 178.587 176.600 -0.065 0.000 1.050 616 K CA 1.344 57.594 56.287 -0.061 0.000 0.935 616 K CB -0.052 32.416 32.500 -0.053 0.000 0.715 616 K HN 0.328 nan 8.250 nan 0.000 0.439 617 Q N 0.448 120.215 119.800 -0.056 0.000 2.079 617 Q HA -0.128 4.214 4.340 0.004 0.000 0.200 617 Q C 2.073 178.028 176.000 -0.074 0.000 0.974 617 Q CA 1.257 57.028 55.803 -0.054 0.000 0.840 617 Q CB 0.048 28.765 28.738 -0.034 0.000 0.898 617 Q HN 0.335 nan 8.270 nan 0.000 0.430 618 L N -0.114 121.050 121.223 -0.098 0.000 2.156 618 L HA -0.086 4.256 4.340 0.004 0.000 0.208 618 L C 2.339 179.119 176.870 -0.150 0.000 1.095 618 L CA 0.736 55.491 54.840 -0.142 0.000 0.770 618 L CB -0.077 41.837 42.059 -0.242 0.000 0.914 618 L HN 0.102 nan 8.230 nan 0.000 0.439 619 S N -0.178 115.441 115.700 -0.136 0.000 2.453 619 S HA 0.006 4.478 4.470 0.004 0.000 0.231 619 S C 1.840 176.370 174.600 -0.118 0.000 1.005 619 S CA 0.841 58.964 58.200 -0.128 0.000 0.949 619 S CB -0.045 63.089 63.200 -0.110 0.000 0.774 619 S HN 0.313 nan 8.310 nan 0.000 0.510 620 L N 0.506 121.665 121.223 -0.107 0.000 2.416 620 L HA 0.146 4.488 4.340 0.004 0.000 0.216 620 L C 1.346 178.149 176.870 -0.113 0.000 1.098 620 L CA 0.290 55.068 54.840 -0.103 0.000 0.840 620 L CB -0.110 41.899 42.059 -0.084 0.000 0.981 620 L HN 0.232 nan 8.230 nan 0.000 0.462 621 Q N 0.939 120.673 119.800 -0.109 0.000 2.364 621 Q HA -0.057 4.285 4.340 0.004 0.000 0.267 621 Q C 0.963 176.862 176.000 -0.169 0.000 0.999 621 Q CA 0.237 55.974 55.803 -0.110 0.000 0.886 621 Q CB 1.550 30.246 28.738 -0.070 0.000 1.243 621 Q HN 0.229 nan 8.270 nan 0.000 0.415 622 M N 3.991 123.442 119.600 -0.248 0.000 2.108 622 M HA -0.240 4.242 4.480 0.004 0.000 0.261 622 M C 0.349 176.338 176.300 -0.519 0.000 1.066 622 M CA 1.972 56.999 55.300 -0.456 0.000 1.107 622 M CB 0.080 32.260 32.600 -0.699 0.000 1.356 622 M HN 0.731 nan 8.290 nan 0.000 0.406 623 Y N -1.538 118.680 120.300 -0.137 0.000 2.524 623 Y HA 0.316 4.868 4.550 0.003 0.000 0.270 623 Y C 2.335 178.139 175.900 -0.161 0.000 1.094 623 Y CA 0.336 58.336 58.100 -0.166 0.000 1.276 623 Y CB -0.299 38.059 38.460 -0.171 0.000 1.130 623 Y HN 0.271 nan 8.280 nan 0.000 0.536 624 A N -0.048 122.769 122.820 -0.005 0.000 2.014 624 A HA -0.175 4.148 4.320 0.004 0.000 0.218 624 A C 2.141 179.643 177.584 -0.137 0.000 1.163 624 A CA 1.389 53.384 52.037 -0.070 0.000 0.652 624 A CB -1.389 17.561 19.000 -0.083 0.000 0.808 624 A HN 0.719 nan 8.150 nan 0.000 0.449 625 C N -0.969 118.246 119.300 -0.141 0.000 2.432 625 C HA 0.053 4.515 4.460 0.004 0.000 0.280 625 C C 2.462 177.366 174.990 -0.143 0.000 1.353 625 C CA 0.572 59.498 59.018 -0.154 0.000 1.766 625 C CB -1.183 26.468 27.740 -0.148 0.000 1.924 625 C HN 0.508 nan 8.230 nan 0.000 0.509 626 R N 1.310 121.731 120.500 -0.131 0.000 2.115 626 R HA 0.024 4.366 4.340 0.004 0.000 0.226 626 R C 2.288 178.535 176.300 -0.087 0.000 1.100 626 R CA 1.261 57.292 56.100 -0.113 0.000 0.980 626 R CB -0.903 29.323 30.300 -0.123 0.000 0.875 626 R HN 0.583 nan 8.270 nan 0.000 0.445 627 V N 1.699 121.564 119.914 -0.083 0.000 2.307 627 V HA -0.198 3.924 4.120 0.004 0.000 0.245 627 V C 2.464 178.470 176.094 -0.147 0.000 1.045 627 V CA 1.323 63.601 62.300 -0.036 0.000 1.024 627 V CB -0.401 31.446 31.823 0.041 0.000 0.651 627 V HN 0.116 nan 8.190 nan 0.000 0.449 628 I N 0.122 120.554 120.570 -0.229 0.000 2.208 628 I HA -0.271 3.901 4.170 0.004 0.000 0.245 628 I C 2.586 178.586 176.117 -0.195 0.000 1.097 628 I CA 1.714 62.853 61.300 -0.269 0.000 1.363 628 I CB -1.279 36.564 38.000 -0.261 0.000 1.051 628 I HN 0.453 nan 8.210 nan 0.000 0.413 629 Q N 0.298 120.011 119.800 -0.145 0.000 2.119 629 Q HA -0.233 4.109 4.340 0.004 0.000 0.201 629 Q C 2.179 178.122 176.000 -0.095 0.000 0.972 629 Q CA 1.450 57.189 55.803 -0.107 0.000 0.847 629 Q CB -0.095 28.596 28.738 -0.078 0.000 0.903 629 Q HN 0.242 nan 8.270 nan 0.000 0.433 630 K N 0.569 120.919 120.400 -0.083 0.000 2.217 630 K HA -0.023 4.299 4.320 0.004 0.000 0.202 630 K C 1.702 178.243 176.600 -0.098 0.000 1.051 630 K CA 1.036 57.322 56.287 -0.002 0.000 0.952 630 K CB -0.146 32.393 32.500 0.066 0.000 0.736 630 K HN 0.186 nan 8.250 nan 0.000 0.453 631 A N 0.443 123.020 122.820 -0.404 0.000 1.897 631 A HA -0.039 4.283 4.320 0.004 0.000 0.215 631 A C 2.042 179.444 177.584 -0.302 0.000 1.181 631 A CA 1.130 52.664 52.037 -0.838 0.000 0.620 631 A CB -0.627 17.775 19.000 -0.997 0.000 0.821 631 A HN 0.284 nan 8.150 nan 0.000 0.443 632 L N -0.396 120.715 121.223 -0.187 0.000 2.187 632 L HA -0.228 4.114 4.340 0.004 0.000 0.213 632 L C 2.420 179.228 176.870 -0.103 0.000 1.100 632 L CA 1.490 56.265 54.840 -0.109 0.000 0.765 632 L CB -0.467 41.530 42.059 -0.103 0.000 0.904 632 L HN 0.497 nan 8.230 nan 0.000 0.437 633 E N -1.368 118.757 120.200 -0.125 0.000 2.208 633 E HA -0.161 4.191 4.350 0.004 0.000 0.193 633 E C 1.479 177.864 176.600 -0.358 0.000 0.988 633 E CA 1.034 57.281 56.400 -0.256 0.000 0.828 633 E CB 0.156 29.654 29.700 -0.337 0.000 0.763 633 E HN 0.535 nan 8.360 nan 0.000 0.478 634 Y N -0.076 120.202 120.300 -0.037 0.000 2.581 634 Y HA 0.184 4.736 4.550 0.003 0.000 0.271 634 Y C 1.363 177.303 175.900 0.067 0.000 1.100 634 Y CA -0.518 57.599 58.100 0.028 0.000 1.281 634 Y CB 0.383 38.897 38.460 0.090 0.000 1.237 634 Y HN -0.056 nan 8.280 nan 0.000 0.514 635 I N 0.140 120.829 120.570 0.199 0.000 3.269 635 I HA 0.218 4.390 4.170 0.004 0.000 0.287 635 I C -0.008 176.164 176.117 0.091 0.000 1.152 635 I CA -0.990 60.413 61.300 0.171 0.000 1.263 635 I CB 0.431 38.534 38.000 0.172 0.000 1.439 635 I HN 0.114 nan 8.210 nan 0.000 0.637 636 D N 0.977 121.425 120.400 0.081 0.000 2.354 636 D HA 0.151 4.793 4.640 0.004 0.000 0.247 636 D C 1.104 177.426 176.300 0.037 0.000 1.138 636 D CA -0.204 53.826 54.000 0.051 0.000 0.958 636 D CB 1.335 42.164 40.800 0.047 0.000 1.144 636 D HN 0.681 nan 8.370 nan 0.000 0.458 637 S N 1.235 116.950 115.700 0.024 0.000 2.400 637 S HA -0.272 4.200 4.470 0.004 0.000 0.232 637 S C 1.376 175.990 174.600 0.025 0.000 1.025 637 S CA 0.842 59.053 58.200 0.018 0.000 0.993 637 S CB -0.605 62.603 63.200 0.014 0.000 0.808 637 S HN 0.524 nan 8.310 nan 0.000 0.478 638 N N 1.632 120.349 118.700 0.030 0.000 2.331 638 N HA 0.018 4.760 4.740 0.004 0.000 0.180 638 N C 1.877 177.410 175.510 0.039 0.000 1.019 638 N CA 1.056 54.125 53.050 0.032 0.000 0.881 638 N CB -0.377 38.127 38.487 0.030 0.000 0.972 638 N HN 0.647 nan 8.380 nan 0.000 0.435 639 Q N 0.235 120.063 119.800 0.046 0.000 2.269 639 Q HA 0.113 4.455 4.340 0.004 0.000 0.201 639 Q C 1.873 177.907 176.000 0.057 0.000 0.946 639 Q CA 0.514 56.353 55.803 0.059 0.000 0.877 639 Q CB 0.184 28.970 28.738 0.080 0.000 0.963 639 Q HN 0.313 nan 8.270 nan 0.000 0.472 640 R N 0.286 120.810 120.500 0.041 0.000 2.070 640 R HA -0.134 4.208 4.340 0.004 0.000 0.233 640 R C 2.218 178.538 176.300 0.033 0.000 1.137 640 R CA 1.318 57.433 56.100 0.025 0.000 0.945 640 R CB -0.393 29.908 30.300 0.002 0.000 0.845 640 R HN 0.174 nan 8.270 nan 0.000 0.430 641 I N 1.374 121.969 120.570 0.041 0.000 2.315 641 I HA -0.214 3.958 4.170 0.004 0.000 0.248 641 I C 2.190 178.342 176.117 0.059 0.000 1.117 641 I CA 1.576 62.915 61.300 0.065 0.000 1.404 641 I CB -0.220 37.820 38.000 0.067 0.000 1.071 641 I HN 0.182 nan 8.210 nan 0.000 0.419 642 E N 0.220 120.446 120.200 0.045 0.000 2.118 642 E HA -0.228 4.124 4.350 0.004 0.000 0.195 642 E C 2.196 178.812 176.600 0.028 0.000 0.992 642 E CA 1.471 57.891 56.400 0.033 0.000 0.804 642 E CB -0.159 29.563 29.700 0.037 0.000 0.741 642 E HN 0.592 nan 8.360 nan 0.000 0.458 643 L N -0.114 121.134 121.223 0.041 0.000 2.131 643 L HA -0.093 4.249 4.340 0.004 0.000 0.206 643 L C 2.410 179.286 176.870 0.011 0.000 1.087 643 L CA 0.367 55.230 54.840 0.037 0.000 0.767 643 L CB -0.034 42.060 42.059 0.060 0.000 0.917 643 L HN 0.071 nan 8.230 nan 0.000 0.441 644 V N 0.045 119.977 119.914 0.029 0.000 2.667 644 V HA -0.213 3.910 4.120 0.004 0.000 0.252 644 V C 2.270 178.372 176.094 0.014 0.000 1.065 644 V CA 1.103 63.434 62.300 0.053 0.000 1.083 644 V CB -0.250 31.638 31.823 0.108 0.000 0.692 644 V HN 0.355 nan 8.190 nan 0.000 0.468 645 L N -0.115 121.080 121.223 -0.046 0.000 2.450 645 L HA -0.164 4.178 4.340 0.004 0.000 0.224 645 L C 2.297 179.000 176.870 -0.279 0.000 1.149 645 L CA 1.233 55.913 54.840 -0.266 0.000 0.816 645 L CB -0.449 41.517 42.059 -0.154 0.000 0.932 645 L HN 0.432 nan 8.230 nan 0.000 0.449 646 E N -0.194 119.916 120.200 -0.150 0.000 2.427 646 E HA -0.070 4.282 4.350 0.004 0.000 0.196 646 E C 1.359 177.877 176.600 -0.136 0.000 1.028 646 E CA 0.482 56.809 56.400 -0.123 0.000 0.864 646 E CB 0.160 29.821 29.700 -0.064 0.000 0.813 646 E HN 0.540 nan 8.360 nan 0.000 0.514 647 L N 0.545 121.677 121.223 -0.151 0.000 2.741 647 L HA 0.116 4.458 4.340 0.004 0.000 0.237 647 L C 1.858 178.632 176.870 -0.161 0.000 1.178 647 L CA -0.127 54.648 54.840 -0.107 0.000 0.973 647 L CB 0.196 42.238 42.059 -0.028 0.000 1.255 647 L HN 0.054 nan 8.230 nan 0.000 0.498 648 S N -1.607 113.856 115.700 -0.396 0.000 2.423 648 S HA -0.099 4.373 4.470 0.004 0.000 0.231 648 S C 1.130 175.620 174.600 -0.184 0.000 1.014 648 S CA 0.843 58.695 58.200 -0.580 0.000 0.965 648 S CB -0.067 62.548 63.200 -0.974 0.000 0.785 648 S HN 0.413 nan 8.310 nan 0.000 0.495 649 D N 0.730 121.046 120.400 -0.140 0.000 2.369 649 D HA 0.236 4.878 4.640 0.004 0.000 0.211 649 D C 0.022 176.287 176.300 -0.058 0.000 1.077 649 D CA 0.192 54.145 54.000 -0.078 0.000 0.842 649 D CB 0.617 41.370 40.800 -0.078 0.000 0.947 649 D HN 0.382 nan 8.370 nan 0.000 0.509 650 S N 0.050 115.716 115.700 -0.056 0.000 2.809 650 S HA 0.115 4.587 4.470 0.004 0.000 0.248 650 S C 1.737 176.313 174.600 -0.040 0.000 1.071 650 S CA -0.282 57.887 58.200 -0.051 0.000 1.059 650 S CB 0.995 64.161 63.200 -0.057 0.000 0.923 650 S HN -0.042 nan 8.310 nan 0.000 0.516 651 V N 1.393 121.297 119.914 -0.016 0.000 2.295 651 V HA -0.166 3.956 4.120 0.004 0.000 0.246 651 V C 2.151 178.213 176.094 -0.053 0.000 1.049 651 V CA 1.791 64.090 62.300 -0.002 0.000 1.024 651 V CB -0.613 31.238 31.823 0.046 0.000 0.648 651 V HN 0.524 nan 8.190 nan 0.000 0.447 652 L N -0.452 120.718 121.223 -0.087 0.000 2.093 652 L HA -0.204 4.138 4.340 0.004 0.000 0.208 652 L C 2.690 179.495 176.870 -0.108 0.000 1.085 652 L CA 1.665 56.427 54.840 -0.129 0.000 0.755 652 L CB -0.549 41.387 42.059 -0.205 0.000 0.904 652 L HN 0.391 nan 8.230 nan 0.000 0.435 653 Q N -0.371 119.376 119.800 -0.088 0.000 2.096 653 Q HA -0.240 4.102 4.340 0.004 0.000 0.204 653 Q C 2.348 178.302 176.000 -0.077 0.000 0.982 653 Q CA 1.547 57.305 55.803 -0.075 0.000 0.850 653 Q CB 0.090 28.789 28.738 -0.064 0.000 0.901 653 Q HN 0.411 nan 8.270 nan 0.000 0.422 654 M N -0.154 119.400 119.600 -0.076 0.000 2.200 654 M HA -0.093 4.389 4.480 0.004 0.000 0.265 654 M C 2.161 178.398 176.300 -0.103 0.000 1.066 654 M CA 1.079 56.327 55.300 -0.085 0.000 1.127 654 M CB -0.534 32.025 32.600 -0.069 0.000 1.379 654 M HN 0.290 nan 8.290 nan 0.000 0.420 655 I N 0.072 120.588 120.570 -0.091 0.000 2.286 655 I HA -0.295 3.877 4.170 0.004 0.000 0.248 655 I C 2.160 178.252 176.117 -0.043 0.000 1.115 655 I CA 1.289 62.539 61.300 -0.083 0.000 1.392 655 I CB -0.277 37.677 38.000 -0.077 0.000 1.065 655 I HN 0.285 nan 8.210 nan 0.000 0.418 656 K N 0.048 120.414 120.400 -0.057 0.000 2.366 656 K HA -0.060 4.263 4.320 0.004 0.000 0.198 656 K C 0.434 177.071 176.600 0.062 0.000 1.044 656 K CA 0.245 56.539 56.287 0.011 0.000 0.973 656 K CB -0.144 32.296 32.500 -0.100 0.000 0.767 656 K HN 0.207 nan 8.250 nan 0.000 0.475 657 D N 0.632 120.978 120.400 -0.090 0.000 2.341 657 D HA -0.051 4.592 4.640 0.004 0.000 0.245 657 D C 0.898 176.937 176.300 -0.434 0.000 1.106 657 D CA 0.177 54.077 54.000 -0.166 0.000 0.905 657 D CB 1.197 41.913 40.800 -0.139 0.000 1.202 657 D HN -0.035 nan 8.370 nan 0.000 0.426 658 Q N 1.958 121.517 119.800 -0.401 0.000 2.224 658 Q HA -0.143 4.199 4.340 0.004 0.000 0.203 658 Q C 0.585 176.372 176.000 -0.355 0.000 0.970 658 Q CA 1.176 56.626 55.803 -0.589 0.000 0.865 658 Q CB 0.216 28.835 28.738 -0.197 0.000 0.922 658 Q HN 0.456 nan 8.270 nan 0.000 0.445 659 N N -1.055 117.511 118.700 -0.223 0.000 2.499 659 N HA 0.030 4.772 4.740 0.004 0.000 0.182 659 N C 1.580 177.036 175.510 -0.089 0.000 1.034 659 N CA 1.009 53.982 53.050 -0.129 0.000 0.882 659 N CB -0.283 38.107 38.487 -0.163 0.000 1.125 659 N HN 0.268 nan 8.380 nan 0.000 0.436 660 G N 1.727 110.444 108.800 -0.139 0.000 2.470 660 G HA2 -0.269 3.693 3.960 0.004 0.000 0.220 660 G HA3 -0.269 3.693 3.960 0.004 0.000 0.220 660 G C 1.350 176.169 174.900 -0.134 0.000 1.121 660 G CA 1.119 46.146 45.100 -0.122 0.000 0.766 660 G HN 0.588 nan 8.290 nan 0.000 0.553 661 N N -0.869 117.705 118.700 -0.210 0.000 2.309 661 N HA -0.118 4.624 4.740 0.004 0.000 0.182 661 N C 1.787 177.139 175.510 -0.263 0.000 1.018 661 N CA 1.117 54.014 53.050 -0.255 0.000 0.876 661 N CB -0.513 37.766 38.487 -0.346 0.000 0.972 661 N HN 0.384 nan 8.380 nan 0.000 0.434 662 H N -0.568 118.400 119.070 -0.171 0.000 2.470 662 H HA 0.086 4.644 4.556 0.003 0.000 0.289 662 H C 1.763 177.013 175.328 -0.129 0.000 1.033 662 H CA 1.063 57.028 56.048 -0.138 0.000 1.331 662 H CB 0.384 30.064 29.762 -0.137 0.000 1.414 662 H HN 0.181 nan 8.280 nan 0.000 0.545 663 V N 1.265 121.163 119.914 -0.026 0.000 2.407 663 V HA -0.179 3.943 4.120 0.004 0.000 0.245 663 V C 2.574 178.619 176.094 -0.082 0.000 1.041 663 V CA 0.834 63.095 62.300 -0.065 0.000 1.040 663 V CB -0.224 31.551 31.823 -0.079 0.000 0.671 663 V HN 0.265 nan 8.190 nan 0.000 0.455 664 I N 0.121 120.636 120.570 -0.091 0.000 2.127 664 I HA -0.279 3.893 4.170 0.004 0.000 0.241 664 I C 2.620 178.658 176.117 -0.131 0.000 1.075 664 I CA 1.713 62.955 61.300 -0.097 0.000 1.334 664 I CB -1.372 36.570 38.000 -0.097 0.000 1.040 664 I HN 0.424 nan 8.210 nan 0.000 0.405 665 Q N 0.342 120.056 119.800 -0.144 0.000 2.112 665 Q HA -0.281 4.061 4.340 0.004 0.000 0.206 665 Q C 2.236 178.128 176.000 -0.180 0.000 0.987 665 Q CA 1.989 57.695 55.803 -0.162 0.000 0.858 665 Q CB -0.170 28.477 28.738 -0.151 0.000 0.905 665 Q HN 0.261 nan 8.270 nan 0.000 0.420 666 K N 0.568 120.887 120.400 -0.136 0.000 2.097 666 K HA -0.071 4.252 4.320 0.004 0.000 0.205 666 K C 1.755 178.249 176.600 -0.176 0.000 1.050 666 K CA 1.254 57.456 56.287 -0.142 0.000 0.938 666 K CB -0.336 32.105 32.500 -0.098 0.000 0.718 666 K HN 0.191 nan 8.250 nan 0.000 0.442 667 A N 0.526 123.254 122.820 -0.153 0.000 1.933 667 A HA -0.076 4.246 4.320 0.004 0.000 0.218 667 A C 2.155 179.610 177.584 -0.215 0.000 1.175 667 A CA 1.552 53.504 52.037 -0.142 0.000 0.628 667 A CB -0.610 18.339 19.000 -0.085 0.000 0.814 667 A HN 0.338 nan 8.150 nan 0.000 0.444 668 I N -0.629 119.769 120.570 -0.285 0.000 2.315 668 I HA -0.214 3.958 4.170 0.004 0.000 0.248 668 I C 2.321 177.973 176.117 -0.775 0.000 1.117 668 I CA 1.379 62.429 61.300 -0.417 0.000 1.404 668 I CB -0.342 37.434 38.000 -0.373 0.000 1.071 668 I HN 0.392 nan 8.210 nan 0.000 0.419 669 E N 0.117 119.870 120.200 -0.746 0.000 2.216 669 E HA -0.134 4.218 4.350 0.004 0.000 0.192 669 E C 2.062 178.419 176.600 -0.405 0.000 0.988 669 E CA 1.704 57.581 56.400 -0.872 0.000 0.834 669 E CB 0.084 29.531 29.700 -0.422 0.000 0.772 669 E HN 0.591 nan 8.360 nan 0.000 0.479 670 T N -1.617 112.773 114.554 -0.272 0.000 3.034 670 T HA 0.197 4.549 4.350 0.004 0.000 0.248 670 T C 0.914 175.553 174.700 -0.103 0.000 1.040 670 T CA -0.087 61.926 62.100 -0.145 0.000 1.107 670 T CB 0.150 68.944 68.868 -0.124 0.000 0.932 670 T HN -0.113 nan 8.240 nan 0.000 0.474 671 I N 2.698 123.193 120.570 -0.125 0.000 2.412 671 I HA 0.424 4.596 4.170 0.004 0.000 0.296 671 I C -2.659 173.418 176.117 -0.067 0.000 0.987 671 I CA -3.068 58.187 61.300 -0.075 0.000 1.180 671 I CB 1.705 39.668 38.000 -0.061 0.000 1.340 671 I HN -0.102 nan 8.210 nan 0.000 0.455 672 P HA 0.045 nan 4.420 nan 0.000 0.268 672 P C 0.722 178.010 177.300 -0.019 0.000 1.204 672 P CA -0.102 63.004 63.100 0.010 0.000 0.768 672 P CB 0.752 32.462 31.700 0.017 0.000 0.842 673 I N 3.692 124.262 120.570 0.000 0.000 2.423 673 I HA -0.257 3.915 4.170 0.004 0.000 0.254 673 I C 1.893 177.977 176.117 -0.054 0.000 1.151 673 I CA 1.507 62.783 61.300 -0.039 0.000 1.421 673 I CB -0.580 37.422 38.000 0.004 0.000 1.079 673 I HN 0.464 nan 8.210 nan 0.000 0.431 674 E N -0.088 120.098 120.200 -0.022 0.000 2.333 674 E HA -0.244 4.109 4.350 0.004 0.000 0.198 674 E C 1.683 178.270 176.600 -0.022 0.000 1.007 674 E CA 1.064 57.454 56.400 -0.017 0.000 0.845 674 E CB -0.382 29.319 29.700 0.001 0.000 0.766 674 E HN 0.477 nan 8.360 nan 0.000 0.507 675 K N 0.397 120.778 120.400 -0.031 0.000 2.374 675 K HA 0.224 4.547 4.320 0.004 0.000 0.196 675 K C 0.313 176.878 176.600 -0.058 0.000 1.023 675 K CA 0.046 56.328 56.287 -0.008 0.000 1.103 675 K CB 0.504 33.012 32.500 0.013 0.000 0.848 675 K HN 0.126 nan 8.250 nan 0.000 0.528 676 L N 1.426 122.526 121.223 -0.205 0.000 2.784 676 L HA 0.240 4.582 4.340 0.004 0.000 0.241 676 L C -2.129 174.404 176.870 -0.562 0.000 1.352 676 L CA -1.231 53.264 54.840 -0.574 0.000 0.911 676 L CB 0.910 42.663 42.059 -0.509 0.000 1.227 676 L HN -0.120 nan 8.230 nan 0.000 0.501 677 P HA -0.090 nan 4.420 nan 0.000 0.227 677 P C 1.357 178.575 177.300 -0.138 0.000 1.161 677 P CA 0.659 63.664 63.100 -0.158 0.000 0.788 677 P CB 0.032 31.725 31.700 -0.012 0.000 0.822 678 F N -2.071 117.873 119.950 -0.011 0.000 2.661 678 F HA 0.161 4.690 4.527 0.003 0.000 0.298 678 F C 1.800 177.588 175.800 -0.021 0.000 1.137 678 F CA 0.197 58.188 58.000 -0.015 0.000 1.454 678 F CB -1.538 37.450 39.000 -0.020 0.000 1.103 678 F HN -0.210 nan 8.300 nan 0.000 0.577 679 I N 0.074 120.458 120.570 -0.311 0.000 2.235 679 I HA -0.158 4.014 4.170 0.004 0.000 0.241 679 I C 2.304 178.379 176.117 -0.071 0.000 1.085 679 I CA 0.891 62.096 61.300 -0.158 0.000 1.378 679 I CB -0.334 37.504 38.000 -0.269 0.000 1.076 679 I HN 0.213 nan 8.210 nan 0.000 0.415 680 L N 0.697 121.869 121.223 -0.085 0.000 2.156 680 L HA -0.129 4.213 4.340 0.004 0.000 0.208 680 L C 2.679 179.554 176.870 0.008 0.000 1.095 680 L CA 1.757 56.579 54.840 -0.030 0.000 0.770 680 L CB -0.408 41.632 42.059 -0.031 0.000 0.914 680 L HN 0.290 nan 8.230 nan 0.000 0.439 681 S N -2.742 112.966 115.700 0.014 0.000 2.453 681 S HA -0.071 4.401 4.470 0.004 0.000 0.231 681 S C 1.786 176.420 174.600 0.056 0.000 1.005 681 S CA 1.082 59.307 58.200 0.041 0.000 0.949 681 S CB -0.442 62.788 63.200 0.049 0.000 0.774 681 S HN 0.396 nan 8.310 nan 0.000 0.510 682 S N 0.678 116.409 115.700 0.053 0.000 2.593 682 S HA 0.356 4.828 4.470 0.004 0.000 0.217 682 S C 0.871 175.484 174.600 0.022 0.000 0.966 682 S CA 0.023 58.245 58.200 0.038 0.000 0.914 682 S CB -0.035 63.187 63.200 0.036 0.000 0.776 682 S HN 0.325 nan 8.310 nan 0.000 0.523 683 L N 1.612 122.866 121.223 0.053 0.000 2.766 683 L HA 0.198 4.540 4.340 0.004 0.000 0.242 683 L C 0.849 177.824 176.870 0.175 0.000 1.136 683 L CA 0.419 55.309 54.840 0.084 0.000 0.933 683 L CB -0.225 41.857 42.059 0.038 0.000 1.241 683 L HN 0.179 nan 8.230 nan 0.000 0.522 684 T N -1.999 112.643 114.554 0.146 0.000 2.769 684 T HA 0.476 4.828 4.350 0.004 0.000 0.293 684 T C 1.262 176.026 174.700 0.107 0.000 0.931 684 T CA 0.214 62.381 62.100 0.112 0.000 1.139 684 T CB 0.908 69.818 68.868 0.071 0.000 0.881 684 T HN 0.428 nan 8.240 nan 0.000 0.532 685 G N 2.554 111.373 108.800 0.032 0.000 2.238 685 G HA2 -0.212 3.750 3.960 0.004 0.000 0.217 685 G HA3 -0.212 3.750 3.960 0.004 0.000 0.217 685 G C 0.524 175.262 174.900 -0.268 0.000 0.996 685 G CA 0.061 45.082 45.100 -0.133 0.000 0.632 685 G HN 0.827 nan 8.290 nan 0.000 0.503 686 H N -0.135 118.958 119.070 0.038 0.000 2.672 686 H HA 0.376 4.934 4.556 0.003 0.000 0.277 686 H C 2.359 177.733 175.328 0.076 0.000 1.074 686 H CA 0.141 56.223 56.048 0.056 0.000 1.173 686 H CB 0.541 30.327 29.762 0.040 0.000 1.558 686 H HN 0.420 nan 8.280 nan 0.000 0.539 687 I N 0.367 121.033 120.570 0.159 0.000 2.394 687 I HA -0.295 3.877 4.170 0.004 0.000 0.251 687 I C 2.421 178.609 176.117 0.117 0.000 1.136 687 I CA 1.264 62.638 61.300 0.122 0.000 1.425 687 I CB -0.209 37.858 38.000 0.112 0.000 1.079 687 I HN 0.169 nan 8.210 nan 0.000 0.425 688 Y N 0.711 121.022 120.300 0.018 0.000 2.263 688 Y HA -0.262 4.290 4.550 0.004 0.000 0.292 688 Y C 2.781 178.675 175.900 -0.010 0.000 1.130 688 Y CA 1.708 59.790 58.100 -0.030 0.000 1.179 688 Y CB -0.483 37.869 38.460 -0.180 0.000 0.998 688 Y HN 0.187 nan 8.280 nan 0.000 0.532 689 H N 0.073 119.076 119.070 -0.110 0.000 2.387 689 H HA -0.124 4.434 4.556 0.004 0.000 0.299 689 H C 1.849 177.087 175.328 -0.149 0.000 1.090 689 H CA 1.896 57.849 56.048 -0.158 0.000 1.332 689 H CB -0.098 29.645 29.762 -0.030 0.000 1.386 689 H HN 0.440 nan 8.280 nan 0.000 0.516 690 L N 0.117 121.241 121.223 -0.165 0.000 2.240 690 L HA -0.071 4.271 4.340 0.004 0.000 0.211 690 L C 2.577 179.355 176.870 -0.153 0.000 1.106 690 L CA 0.605 55.337 54.840 -0.181 0.000 0.793 690 L CB -0.056 41.962 42.059 -0.068 0.000 0.927 690 L HN 0.155 nan 8.230 nan 0.000 0.446 691 S N -0.999 114.601 115.700 -0.167 0.000 2.481 691 S HA -0.095 4.377 4.470 0.004 0.000 0.231 691 S C 1.789 176.289 174.600 -0.167 0.000 0.996 691 S CA 1.467 59.586 58.200 -0.136 0.000 0.942 691 S CB -0.191 62.951 63.200 -0.097 0.000 0.768 691 S HN 0.595 nan 8.310 nan 0.000 0.520 692 T N -1.175 113.212 114.554 -0.279 0.000 3.105 692 T HA 0.159 4.511 4.350 0.004 0.000 0.253 692 T C 0.262 174.900 174.700 -0.104 0.000 1.047 692 T CA -0.336 61.649 62.100 -0.192 0.000 0.944 692 T CB -0.166 68.512 68.868 -0.318 0.000 1.016 692 T HN 0.423 nan 8.240 nan 0.000 0.544 693 H N 0.732 119.592 119.070 -0.350 0.000 2.483 693 H HA 0.421 4.979 4.556 0.004 0.000 0.338 693 H C 1.163 175.994 175.328 -0.827 0.000 1.152 693 H CA -0.158 55.595 56.048 -0.491 0.000 1.264 693 H CB 2.235 31.717 29.762 -0.467 0.000 1.510 693 H HN 0.135 nan 8.280 nan 0.000 0.530 694 S N 2.486 117.080 115.700 -1.843 0.000 2.359 694 S HA -0.181 4.291 4.470 0.004 0.000 0.224 694 S C 1.395 175.286 174.600 -1.181 0.000 1.035 694 S CA 1.500 58.486 58.200 -2.025 0.000 1.018 694 S CB -0.222 61.901 63.200 -1.794 0.000 0.876 694 S HN 0.683 nan 8.310 nan 0.000 0.448 695 Y N 0.309 120.225 120.300 -0.641 0.000 2.479 695 Y HA 0.297 4.849 4.550 0.004 0.000 0.283 695 Y C 2.777 178.587 175.900 -0.151 0.000 1.109 695 Y CA 0.052 57.982 58.100 -0.283 0.000 1.239 695 Y CB -0.720 37.651 38.460 -0.148 0.000 1.108 695 Y HN 0.368 nan 8.280 nan 0.000 0.548 696 G N 0.321 109.209 108.800 0.147 0.000 2.442 696 G HA2 -0.314 3.648 3.960 0.004 0.000 0.219 696 G HA3 -0.314 3.648 3.960 0.004 0.000 0.219 696 G C 1.670 176.531 174.900 -0.065 0.000 1.141 696 G CA 1.317 46.431 45.100 0.024 0.000 0.763 696 G HN 0.616 nan 8.290 nan 0.000 0.554 697 C N -0.028 119.202 119.300 -0.117 0.000 2.432 697 C HA 0.227 4.689 4.460 0.004 0.000 0.280 697 C C 2.680 177.610 174.990 -0.099 0.000 1.353 697 C CA 0.318 59.282 59.018 -0.089 0.000 1.766 697 C CB -0.766 26.943 27.740 -0.052 0.000 1.924 697 C HN 0.281 nan 8.230 nan 0.000 0.509 698 R N 1.385 121.810 120.500 -0.125 0.000 2.073 698 R HA 0.018 4.360 4.340 0.004 0.000 0.229 698 R C 2.338 178.561 176.300 -0.128 0.000 1.120 698 R CA 1.369 57.389 56.100 -0.134 0.000 0.967 698 R CB -0.995 29.216 30.300 -0.148 0.000 0.862 698 R HN 0.578 nan 8.270 nan 0.000 0.436 699 V N 1.671 121.519 119.914 -0.111 0.000 2.358 699 V HA -0.191 3.931 4.120 0.004 0.000 0.246 699 V C 2.460 178.499 176.094 -0.091 0.000 1.047 699 V CA 1.240 63.478 62.300 -0.104 0.000 1.035 699 V CB -0.408 31.362 31.823 -0.089 0.000 0.658 699 V HN 0.116 nan 8.190 nan 0.000 0.452 700 I N 0.099 120.622 120.570 -0.080 0.000 2.179 700 I HA -0.259 3.914 4.170 0.004 0.000 0.242 700 I C 2.630 178.682 176.117 -0.107 0.000 1.088 700 I CA 1.631 62.893 61.300 -0.063 0.000 1.357 700 I CB -1.326 36.651 38.000 -0.037 0.000 1.051 700 I HN 0.432 nan 8.210 nan 0.000 0.409 701 Q N -0.030 119.663 119.800 -0.177 0.000 2.112 701 Q HA -0.209 4.133 4.340 0.004 0.000 0.206 701 Q C 2.367 178.158 176.000 -0.348 0.000 0.987 701 Q CA 1.338 56.906 55.803 -0.393 0.000 0.858 701 Q CB -0.127 28.369 28.738 -0.404 0.000 0.905 701 Q HN 0.391 nan 8.270 nan 0.000 0.420 702 R N 0.354 120.757 120.500 -0.161 0.000 2.092 702 R HA -0.057 4.285 4.340 0.004 0.000 0.231 702 R C 2.209 178.546 176.300 0.063 0.000 1.119 702 R CA 0.911 57.001 56.100 -0.017 0.000 0.970 702 R CB -0.502 29.765 30.300 -0.055 0.000 0.864 702 R HN 0.326 nan 8.270 nan 0.000 0.440 703 L N 0.453 121.669 121.223 -0.010 0.000 2.291 703 L HA -0.073 4.269 4.340 0.004 0.000 0.214 703 L C 2.232 179.132 176.870 0.050 0.000 1.120 703 L CA 0.667 55.519 54.840 0.019 0.000 0.799 703 L CB -0.200 41.850 42.059 -0.014 0.000 0.925 703 L HN 0.097 nan 8.230 nan 0.000 0.446 704 L N -0.853 120.382 121.223 0.021 0.000 2.270 704 L HA -0.110 4.232 4.340 0.004 0.000 0.210 704 L C 2.480 179.432 176.870 0.136 0.000 1.104 704 L CA 0.731 55.624 54.840 0.088 0.000 0.804 704 L CB -0.174 41.967 42.059 0.138 0.000 0.937 704 L HN 0.294 nan 8.230 nan 0.000 0.450 705 E N 0.109 120.360 120.200 0.084 0.000 2.060 705 E HA -0.128 4.224 4.350 0.004 0.000 0.189 705 E C 1.858 178.396 176.600 -0.103 0.000 0.974 705 E CA 1.014 57.443 56.400 0.049 0.000 0.808 705 E CB 0.121 29.814 29.700 -0.011 0.000 0.768 705 E HN 0.383 nan 8.360 nan 0.000 0.453 706 F N 0.655 120.602 119.950 -0.005 0.000 2.698 706 F HA 0.258 4.787 4.527 0.003 0.000 0.295 706 F C 1.368 177.160 175.800 -0.014 0.000 1.124 706 F CA 0.350 58.342 58.000 -0.014 0.000 1.426 706 F CB 0.161 39.138 39.000 -0.038 0.000 1.120 706 F HN -0.038 nan 8.300 nan 0.000 0.583 707 G N 0.219 109.103 108.800 0.141 0.000 2.606 707 G HA2 0.340 4.302 3.960 0.004 0.000 0.252 707 G HA3 0.340 4.302 3.960 0.004 0.000 0.252 707 G C 0.136 175.067 174.900 0.052 0.000 1.206 707 G CA -0.158 44.988 45.100 0.077 0.000 0.861 707 G HN 0.240 nan 8.290 nan 0.000 0.561 708 S N -0.636 115.086 115.700 0.036 0.000 2.661 708 S HA 0.268 4.740 4.470 0.004 0.000 0.265 708 S C 1.803 176.419 174.600 0.027 0.000 1.225 708 S CA 0.409 58.625 58.200 0.028 0.000 0.986 708 S CB 1.238 64.451 63.200 0.020 0.000 1.008 708 S HN 0.727 nan 8.310 nan 0.000 0.565 709 S N 0.200 115.913 115.700 0.022 0.000 2.382 709 S HA -0.144 4.329 4.470 0.004 0.000 0.228 709 S C 1.573 176.185 174.600 0.020 0.000 1.027 709 S CA 1.709 59.921 58.200 0.020 0.000 0.991 709 S CB -0.908 62.300 63.200 0.013 0.000 0.823 709 S HN 0.745 nan 8.310 nan 0.000 0.469 710 E N 1.179 121.390 120.200 0.017 0.000 2.152 710 E HA -0.034 4.318 4.350 0.004 0.000 0.192 710 E C 1.763 178.376 176.600 0.021 0.000 0.983 710 E CA 1.168 57.578 56.400 0.017 0.000 0.818 710 E CB -0.188 29.520 29.700 0.013 0.000 0.758 710 E HN 0.520 nan 8.360 nan 0.000 0.467 711 D N 0.484 120.897 120.400 0.022 0.000 2.103 711 D HA -0.118 4.524 4.640 0.004 0.000 0.199 711 D C 1.781 178.102 176.300 0.035 0.000 0.978 711 D CA 0.865 54.879 54.000 0.024 0.000 0.829 711 D CB -0.209 40.602 40.800 0.020 0.000 0.981 711 D HN 0.240 nan 8.370 nan 0.000 0.464 712 Q N 0.468 120.293 119.800 0.042 0.000 2.226 712 Q HA -0.130 4.212 4.340 0.004 0.000 0.204 712 Q C 1.947 177.976 176.000 0.049 0.000 0.975 712 Q CA 0.891 56.727 55.803 0.054 0.000 0.866 712 Q CB 0.028 28.801 28.738 0.058 0.000 0.915 712 Q HN 0.420 nan 8.270 nan 0.000 0.440 713 E N -0.022 120.201 120.200 0.038 0.000 2.047 713 E HA -0.156 4.196 4.350 0.004 0.000 0.191 713 E C 2.065 178.689 176.600 0.040 0.000 0.987 713 E CA 1.140 57.561 56.400 0.035 0.000 0.799 713 E CB -0.090 29.625 29.700 0.025 0.000 0.752 713 E HN 0.122 nan 8.360 nan 0.000 0.449 714 S N 0.320 116.043 115.700 0.038 0.000 2.382 714 S HA -0.125 4.347 4.470 0.004 0.000 0.228 714 S C 1.939 176.572 174.600 0.055 0.000 1.027 714 S CA 0.825 59.050 58.200 0.042 0.000 0.991 714 S CB -0.133 63.088 63.200 0.035 0.000 0.823 714 S HN 0.161 nan 8.310 nan 0.000 0.469 715 I N 0.797 121.402 120.570 0.058 0.000 2.277 715 I HA -0.075 4.097 4.170 0.004 0.000 0.243 715 I C 2.047 178.217 176.117 0.089 0.000 1.094 715 I CA 0.906 62.248 61.300 0.071 0.000 1.393 715 I CB -0.228 37.811 38.000 0.065 0.000 1.078 715 I HN 0.267 nan 8.210 nan 0.000 0.417 716 L N 0.473 121.745 121.223 0.081 0.000 2.291 716 L HA -0.132 4.210 4.340 0.004 0.000 0.214 716 L C 2.028 178.949 176.870 0.086 0.000 1.120 716 L CA 0.708 55.600 54.840 0.087 0.000 0.799 716 L CB -0.630 41.471 42.059 0.071 0.000 0.925 716 L HN 0.308 nan 8.230 nan 0.000 0.446 717 N N 0.338 119.082 118.700 0.074 0.000 2.309 717 N HA -0.146 4.596 4.740 0.004 0.000 0.182 717 N C 1.271 176.836 175.510 0.092 0.000 1.018 717 N CA 1.020 54.109 53.050 0.065 0.000 0.876 717 N CB 0.079 38.596 38.487 0.050 0.000 0.972 717 N HN 0.456 nan 8.380 nan 0.000 0.434 718 E N -0.246 120.028 120.200 0.125 0.000 2.465 718 E HA 0.155 4.507 4.350 0.004 0.000 0.191 718 E C 0.860 177.628 176.600 0.280 0.000 1.053 718 E CA 0.033 56.541 56.400 0.180 0.000 0.869 718 E CB 0.444 30.233 29.700 0.149 0.000 0.977 718 E HN 0.301 nan 8.360 nan 0.000 0.483 719 L N -0.057 121.312 121.223 0.243 0.000 2.993 719 L HA 0.119 4.461 4.340 0.004 0.000 0.264 719 L C 1.825 178.825 176.870 0.217 0.000 1.154 719 L CA 0.027 55.054 54.840 0.312 0.000 0.972 719 L CB 0.241 42.447 42.059 0.246 0.000 1.373 719 L HN -0.029 nan 8.230 nan 0.000 0.564 720 K N -0.885 119.583 120.400 0.114 0.000 2.555 720 K HA -0.016 4.306 4.320 0.004 0.000 0.193 720 K C 0.217 176.783 176.600 -0.058 0.000 1.032 720 K CA 0.989 57.297 56.287 0.036 0.000 1.004 720 K CB 0.083 32.595 32.500 0.020 0.000 0.804 720 K HN 0.086 nan 8.250 nan 0.000 0.496 721 D N -0.197 120.107 120.400 -0.160 0.000 2.417 721 D HA 0.108 4.750 4.640 0.004 0.000 0.207 721 D C -0.390 175.446 176.300 -0.773 0.000 1.075 721 D CA 0.303 53.973 54.000 -0.550 0.000 0.851 721 D CB 0.303 40.595 40.800 -0.847 0.000 0.976 721 D HN 0.247 nan 8.370 nan 0.000 0.505 722 F N -0.149 119.848 119.950 0.078 0.000 2.841 722 F HA 0.315 4.845 4.527 0.004 0.000 0.358 722 F C 1.224 177.159 175.800 0.225 0.000 1.261 722 F CA -0.414 57.708 58.000 0.203 0.000 1.233 722 F CB -0.024 38.975 39.000 -0.002 0.000 1.008 722 F HN -0.205 nan 8.300 nan 0.000 0.507 723 I N 1.096 121.775 120.570 0.181 0.000 2.226 723 I HA -0.140 4.032 4.170 0.004 0.000 0.245 723 I C -0.510 175.636 176.117 0.048 0.000 1.100 723 I CA 1.317 62.685 61.300 0.113 0.000 1.374 723 I CB -1.444 36.584 38.000 0.046 0.000 1.057 723 I HN 0.005 nan 8.210 nan 0.000 0.413 724 P HA -0.154 nan 4.420 nan 0.000 0.220 724 P C 1.355 178.570 177.300 -0.142 0.000 1.148 724 P CA 1.577 64.604 63.100 -0.122 0.000 0.803 724 P CB -0.118 31.437 31.700 -0.242 0.000 0.782 725 Y N -1.058 119.327 120.300 0.142 0.000 2.243 725 Y HA -0.054 4.498 4.550 0.003 0.000 0.293 725 Y C 2.317 178.280 175.900 0.106 0.000 1.124 725 Y CA 0.553 58.750 58.100 0.163 0.000 1.159 725 Y CB -1.065 37.570 38.460 0.292 0.000 1.008 725 Y HN -0.188 nan 8.280 nan 0.000 0.527 726 L N -0.275 121.118 121.223 0.285 0.000 2.017 726 L HA -0.228 4.114 4.340 0.004 0.000 0.208 726 L C 2.198 179.051 176.870 -0.028 0.000 1.073 726 L CA 1.338 56.255 54.840 0.129 0.000 0.745 726 L CB -0.616 41.541 42.059 0.163 0.000 0.894 726 L HN 0.247 nan 8.230 nan 0.000 0.432 727 I N -0.522 119.986 120.570 -0.103 0.000 2.248 727 I HA -0.335 3.837 4.170 0.004 0.000 0.248 727 I C 2.135 178.066 176.117 -0.310 0.000 1.107 727 I CA 1.481 62.621 61.300 -0.267 0.000 1.373 727 I CB -0.227 37.476 38.000 -0.494 0.000 1.055 727 I HN 0.408 nan 8.210 nan 0.000 0.418 728 Q N -0.407 119.236 119.800 -0.263 0.000 2.319 728 Q HA 0.036 4.378 4.340 0.004 0.000 0.202 728 Q C 0.182 176.134 176.000 -0.080 0.000 0.896 728 Q CA -0.128 55.492 55.803 -0.306 0.000 0.942 728 Q CB 0.254 28.798 28.738 -0.322 0.000 1.083 728 Q HN 0.382 nan 8.270 nan 0.000 0.510 729 D N 0.449 120.771 120.400 -0.129 0.000 2.329 729 D HA -0.043 4.599 4.640 0.004 0.000 0.246 729 D C 1.065 176.999 176.300 -0.610 0.000 1.111 729 D CA 0.026 53.884 54.000 -0.238 0.000 0.941 729 D CB 0.993 41.710 40.800 -0.140 0.000 1.169 729 D HN 0.063 nan 8.370 nan 0.000 0.441 730 Q N 0.890 120.109 119.800 -0.968 0.000 2.311 730 Q HA -0.108 4.234 4.340 0.004 0.000 0.203 730 Q C 0.805 176.278 176.000 -0.879 0.000 0.954 730 Q CA 1.251 56.129 55.803 -1.542 0.000 0.885 730 Q CB -0.059 27.747 28.738 -1.554 0.000 0.963 730 Q HN 0.651 nan 8.270 nan 0.000 0.471 731 Y N -0.071 120.064 120.300 -0.275 0.000 2.535 731 Y HA 0.355 4.908 4.550 0.004 0.000 0.264 731 Y C 2.484 178.365 175.900 -0.031 0.000 1.087 731 Y CA -0.135 57.922 58.100 -0.071 0.000 1.285 731 Y CB 0.373 38.738 38.460 -0.158 0.000 1.200 731 Y HN 0.220 nan 8.280 nan 0.000 0.514 732 G N 1.172 109.971 108.800 -0.001 0.000 2.443 732 G HA2 -0.310 3.652 3.960 0.004 0.000 0.219 732 G HA3 -0.310 3.652 3.960 0.004 0.000 0.219 732 G C 1.208 176.097 174.900 -0.020 0.000 1.131 732 G CA 1.237 46.329 45.100 -0.013 0.000 0.775 732 G HN 0.591 nan 8.290 nan 0.000 0.547 733 N N -0.935 117.691 118.700 -0.123 0.000 2.381 733 N HA -0.102 4.640 4.740 0.004 0.000 0.182 733 N C 1.659 177.069 175.510 -0.165 0.000 1.025 733 N CA 0.914 53.853 53.050 -0.185 0.000 0.888 733 N CB -0.526 37.791 38.487 -0.283 0.000 0.965 733 N HN 0.467 nan 8.380 nan 0.000 0.438 734 Y N -0.079 120.224 120.300 0.006 0.000 2.337 734 Y HA 0.054 4.605 4.550 0.003 0.000 0.293 734 Y C 2.211 178.150 175.900 0.064 0.000 1.123 734 Y CA 0.479 58.602 58.100 0.039 0.000 1.201 734 Y CB 0.151 38.632 38.460 0.034 0.000 1.011 734 Y HN -0.004 nan 8.280 nan 0.000 0.545 735 V N -0.275 119.751 119.914 0.187 0.000 2.427 735 V HA -0.267 3.855 4.120 0.004 0.000 0.248 735 V C 2.109 178.298 176.094 0.158 0.000 1.051 735 V CA 1.144 63.534 62.300 0.150 0.000 1.048 735 V CB -0.460 31.420 31.823 0.095 0.000 0.666 735 V HN 0.345 nan 8.190 nan 0.000 0.456 736 I N 0.102 120.729 120.570 0.095 0.000 2.226 736 I HA -0.235 3.938 4.170 0.004 0.000 0.245 736 I C 2.577 178.738 176.117 0.072 0.000 1.100 736 I CA 1.605 62.943 61.300 0.063 0.000 1.374 736 I CB -1.265 36.734 38.000 -0.002 0.000 1.057 736 I HN 0.427 nan 8.210 nan 0.000 0.413 737 Q N -0.749 119.100 119.800 0.081 0.000 2.226 737 Q HA -0.241 4.101 4.340 0.004 0.000 0.204 737 Q C 2.180 178.253 176.000 0.123 0.000 0.975 737 Q CA 1.412 57.273 55.803 0.096 0.000 0.866 737 Q CB -0.244 28.554 28.738 0.101 0.000 0.915 737 Q HN 0.542 nan 8.270 nan 0.000 0.440 738 Y N 0.211 120.538 120.300 0.045 0.000 2.263 738 Y HA -0.163 4.389 4.550 0.003 0.000 0.292 738 Y C 1.901 177.797 175.900 -0.006 0.000 1.130 738 Y CA 0.924 59.035 58.100 0.018 0.000 1.179 738 Y CB 0.049 38.528 38.460 0.031 0.000 0.998 738 Y HN -0.168 nan 8.280 nan 0.000 0.532 739 V N 0.329 120.248 119.914 0.008 0.000 2.515 739 V HA -0.275 3.847 4.120 0.004 0.000 0.250 739 V C 2.324 178.353 176.094 -0.110 0.000 1.058 739 V CA 1.671 63.926 62.300 -0.075 0.000 1.064 739 V CB -0.666 31.182 31.823 0.042 0.000 0.675 739 V HN 0.415 nan 8.190 nan 0.000 0.461 740 L N 0.444 121.635 121.223 -0.053 0.000 2.141 740 L HA -0.156 4.186 4.340 0.004 0.000 0.209 740 L C 2.361 179.194 176.870 -0.061 0.000 1.094 740 L CA 1.409 56.245 54.840 -0.006 0.000 0.763 740 L CB -0.347 41.756 42.059 0.073 0.000 0.908 740 L HN 0.531 nan 8.230 nan 0.000 0.437 741 Q N -0.796 118.859 119.800 -0.242 0.000 2.228 741 Q HA 0.094 4.436 4.340 0.004 0.000 0.211 741 Q C -0.177 175.550 176.000 -0.454 0.000 0.890 741 Q CA -0.168 55.301 55.803 -0.556 0.000 0.953 741 Q CB 0.273 28.565 28.738 -0.744 0.000 1.053 741 Q HN 0.313 nan 8.270 nan 0.000 0.471 742 Q N 2.257 121.867 119.800 -0.317 0.000 2.230 742 Q HA 0.166 4.508 4.340 0.004 0.000 0.253 742 Q C -0.665 175.257 176.000 -0.130 0.000 0.919 742 Q CA -0.308 55.344 55.803 -0.253 0.000 0.908 742 Q CB 1.572 30.167 28.738 -0.237 0.000 1.245 742 Q HN 0.423 nan 8.270 nan 0.000 0.437 743 D N 0.071 120.419 120.400 -0.086 0.000 2.383 743 D HA 0.006 4.648 4.640 0.004 0.000 0.248 743 D C 0.315 176.637 176.300 0.036 0.000 1.170 743 D CA -0.365 53.630 54.000 -0.009 0.000 0.977 743 D CB 0.692 41.499 40.800 0.011 0.000 1.120 743 D HN 0.305 nan 8.370 nan 0.000 0.481 744 Q N -0.845 118.992 119.800 0.061 0.000 2.466 744 Q HA 0.053 4.395 4.340 0.004 0.000 0.210 744 Q C 0.586 176.624 176.000 0.063 0.000 0.961 744 Q CA -0.046 55.785 55.803 0.046 0.000 0.953 744 Q CB -0.248 28.507 28.738 0.029 0.000 1.011 744 Q HN 0.484 nan 8.270 nan 0.000 0.516 745 F N 0.989 120.918 119.950 -0.035 0.000 2.558 745 F HA -0.078 4.451 4.527 0.004 0.000 0.298 745 F C 1.512 177.293 175.800 -0.033 0.000 1.119 745 F CA 0.498 58.479 58.000 -0.032 0.000 1.451 745 F CB 0.277 39.256 39.000 -0.036 0.000 1.091 745 F HN -0.027 nan 8.300 nan 0.000 0.563 746 T N -0.816 113.808 114.554 0.117 0.000 2.753 746 T HA 0.147 4.500 4.350 0.004 0.000 0.309 746 T C 0.366 175.066 174.700 -0.000 0.000 1.043 746 T CA -0.562 61.573 62.100 0.058 0.000 0.964 746 T CB 0.049 68.934 68.868 0.029 0.000 1.206 746 T HN 0.273 nan 8.240 nan 0.000 0.528 747 N N 0.143 118.845 118.700 0.003 0.000 2.285 747 N HA 0.116 4.858 4.740 0.004 0.000 0.262 747 N C 0.969 176.470 175.510 -0.014 0.000 1.299 747 N CA -0.562 52.482 53.050 -0.010 0.000 0.930 747 N CB 0.331 38.820 38.487 0.002 0.000 1.157 747 N HN 0.848 nan 8.380 nan 0.000 0.532 748 K N -1.691 118.700 120.400 -0.015 0.000 2.217 748 K HA -0.123 4.199 4.320 0.004 0.000 0.202 748 K C 1.397 177.994 176.600 -0.004 0.000 1.051 748 K CA 1.248 57.527 56.287 -0.014 0.000 0.952 748 K CB -0.094 32.397 32.500 -0.015 0.000 0.736 748 K HN 0.583 nan 8.250 nan 0.000 0.453 749 E N 1.174 121.376 120.200 0.003 0.000 2.046 749 E HA -0.067 4.285 4.350 0.004 0.000 0.190 749 E C 2.064 178.672 176.600 0.013 0.000 0.982 749 E CA 1.178 57.585 56.400 0.011 0.000 0.800 749 E CB -0.044 29.667 29.700 0.019 0.000 0.756 749 E HN 0.173 nan 8.360 nan 0.000 0.449 750 M N 0.049 119.656 119.600 0.012 0.000 2.202 750 M HA -0.120 4.362 4.480 0.004 0.000 0.262 750 M C 2.076 178.376 176.300 0.000 0.000 1.063 750 M CA 0.890 56.195 55.300 0.008 0.000 1.097 750 M CB -0.499 32.102 32.600 0.000 0.000 1.382 750 M HN 0.115 nan 8.290 nan 0.000 0.413 751 V N 0.133 120.046 119.914 -0.002 0.000 2.379 751 V HA -0.228 3.894 4.120 0.004 0.000 0.245 751 V C 1.737 177.832 176.094 0.001 0.000 1.044 751 V CA 1.752 64.050 62.300 -0.003 0.000 1.036 751 V CB -0.785 31.034 31.823 -0.007 0.000 0.664 751 V HN 0.294 nan 8.190 nan 0.000 0.453 752 D N 0.193 120.594 120.400 0.002 0.000 2.144 752 D HA -0.098 4.544 4.640 0.004 0.000 0.200 752 D C 2.022 178.327 176.300 0.008 0.000 0.978 752 D CA 1.025 55.026 54.000 0.003 0.000 0.833 752 D CB -0.149 40.652 40.800 0.002 0.000 0.961 752 D HN 0.261 nan 8.370 nan 0.000 0.470 753 I N 0.661 121.239 120.570 0.013 0.000 2.353 753 I HA -0.133 4.039 4.170 0.004 0.000 0.248 753 I C 2.183 178.311 176.117 0.019 0.000 1.119 753 I CA 0.841 62.154 61.300 0.021 0.000 1.417 753 I CB -0.809 37.212 38.000 0.034 0.000 1.078 753 I HN 0.043 nan 8.210 nan 0.000 0.421 754 K N 0.854 121.261 120.400 0.012 0.000 2.057 754 K HA -0.271 4.051 4.320 0.004 0.000 0.207 754 K C 2.194 178.803 176.600 0.014 0.000 1.049 754 K CA 1.677 57.971 56.287 0.011 0.000 0.931 754 K CB 0.035 32.537 32.500 0.003 0.000 0.714 754 K HN 0.107 nan 8.250 nan 0.000 0.440 755 Q N 1.254 121.061 119.800 0.011 0.000 2.084 755 Q HA -0.164 4.179 4.340 0.004 0.000 0.202 755 Q C 1.470 177.476 176.000 0.011 0.000 0.978 755 Q CA 1.931 57.740 55.803 0.010 0.000 0.844 755 Q CB 0.037 28.779 28.738 0.006 0.000 0.898 755 Q HN 0.375 nan 8.270 nan 0.000 0.426 756 E N -0.376 119.830 120.200 0.010 0.000 2.160 756 E HA -0.173 4.179 4.350 0.004 0.000 0.195 756 E C 1.933 178.542 176.600 0.016 0.000 0.991 756 E CA 1.280 57.685 56.400 0.010 0.000 0.810 756 E CB -0.155 29.549 29.700 0.008 0.000 0.742 756 E HN 0.459 nan 8.360 nan 0.000 0.466 757 I N 0.817 121.398 120.570 0.019 0.000 2.252 757 I HA -0.242 3.930 4.170 0.004 0.000 0.245 757 I C 2.172 178.305 176.117 0.027 0.000 1.102 757 I CA 0.566 61.877 61.300 0.018 0.000 1.385 757 I CB -0.141 37.867 38.000 0.013 0.000 1.064 757 I HN 0.128 nan 8.210 nan 0.000 0.414 758 I N 0.894 121.480 120.570 0.026 0.000 2.226 758 I HA -0.259 3.913 4.170 0.004 0.000 0.245 758 I C 2.450 178.587 176.117 0.034 0.000 1.100 758 I CA 1.763 63.081 61.300 0.030 0.000 1.374 758 I CB -1.227 36.787 38.000 0.023 0.000 1.057 758 I HN 0.339 nan 8.210 nan 0.000 0.413 759 E N 0.234 120.449 120.200 0.025 0.000 2.077 759 E HA -0.170 4.183 4.350 0.004 0.000 0.193 759 E C 2.085 178.705 176.600 0.034 0.000 0.989 759 E CA 1.820 58.232 56.400 0.020 0.000 0.800 759 E CB -0.117 29.589 29.700 0.009 0.000 0.746 759 E HN 0.444 nan 8.360 nan 0.000 0.452 760 T N 0.570 115.155 114.554 0.052 0.000 2.821 760 T HA -0.096 4.256 4.350 0.004 0.000 0.267 760 T C 2.049 176.868 174.700 0.199 0.000 1.046 760 T CA 0.826 62.983 62.100 0.094 0.000 1.139 760 T CB -0.053 68.871 68.868 0.093 0.000 0.871 760 T HN -0.021 nan 8.240 nan 0.000 0.454 761 V N 1.548 121.576 119.914 0.191 0.000 2.453 761 V HA -0.055 4.067 4.120 0.004 0.000 0.247 761 V C 2.857 179.031 176.094 0.134 0.000 1.048 761 V CA 1.396 63.860 62.300 0.273 0.000 1.049 761 V CB -1.073 30.844 31.823 0.157 0.000 0.672 761 V HN 0.499 nan 8.190 nan 0.000 0.457 762 A N 0.556 123.416 122.820 0.067 0.000 1.933 762 A HA -0.210 4.112 4.320 0.004 0.000 0.218 762 A C 2.009 179.588 177.584 -0.009 0.000 1.175 762 A CA 1.931 53.982 52.037 0.023 0.000 0.628 762 A CB -0.577 18.432 19.000 0.014 0.000 0.814 762 A HN 0.587 nan 8.150 nan 0.000 0.444 763 N N 0.534 119.223 118.700 -0.018 0.000 2.331 763 N HA -0.052 4.690 4.740 0.004 0.000 0.180 763 N C 0.020 175.452 175.510 -0.130 0.000 1.019 763 N CA 0.877 53.891 53.050 -0.060 0.000 0.881 763 N CB -0.145 38.310 38.487 -0.053 0.000 0.972 763 N HN 0.466 nan 8.380 nan 0.000 0.435 764 N N 0.087 118.665 118.700 -0.203 0.000 2.571 764 N HA 0.119 4.861 4.740 0.004 0.000 0.298 764 N C 0.953 176.280 175.510 -0.305 0.000 1.671 764 N CA -0.019 52.789 53.050 -0.403 0.000 0.900 764 N CB 1.086 39.026 38.487 -0.912 0.000 1.365 764 N HN -0.122 nan 8.380 nan 0.000 0.493 765 V N -0.078 119.776 119.914 -0.099 0.000 2.252 765 V HA -0.245 3.877 4.120 0.004 0.000 0.249 765 V C 2.353 178.446 176.094 -0.002 0.000 1.056 765 V CA 1.728 64.026 62.300 -0.003 0.000 1.022 765 V CB -0.456 31.369 31.823 0.003 0.000 0.641 765 V HN 0.145 nan 8.190 nan 0.000 0.445 766 V N -0.196 119.695 119.914 -0.038 0.000 2.343 766 V HA -0.275 3.847 4.120 0.004 0.000 0.247 766 V C 2.452 178.544 176.094 -0.003 0.000 1.051 766 V CA 2.335 64.626 62.300 -0.016 0.000 1.036 766 V CB -0.635 31.171 31.823 -0.028 0.000 0.654 766 V HN 0.653 nan 8.190 nan 0.000 0.451 767 E N -0.822 119.338 120.200 -0.067 0.000 2.072 767 E HA -0.179 4.173 4.350 0.004 0.000 0.190 767 E C 2.220 178.870 176.600 0.082 0.000 0.982 767 E CA 1.188 57.564 56.400 -0.041 0.000 0.803 767 E CB -0.186 29.424 29.700 -0.150 0.000 0.755 767 E HN 0.753 nan 8.360 nan 0.000 0.453 768 Y N 0.266 120.579 120.300 0.021 0.000 2.242 768 Y HA -0.156 4.396 4.550 0.003 0.000 0.291 768 Y C 2.780 178.709 175.900 0.047 0.000 1.137 768 Y CA 0.651 58.757 58.100 0.009 0.000 1.181 768 Y CB 0.157 38.599 38.460 -0.031 0.000 0.989 768 Y HN 0.079 nan 8.280 nan 0.000 0.527 769 S N -0.034 115.789 115.700 0.206 0.000 2.423 769 S HA -0.137 4.335 4.470 0.004 0.000 0.231 769 S C 1.545 176.258 174.600 0.189 0.000 1.014 769 S CA 1.073 59.369 58.200 0.161 0.000 0.965 769 S CB -0.184 63.086 63.200 0.116 0.000 0.785 769 S HN 0.380 nan 8.310 nan 0.000 0.495 770 K N 0.235 120.744 120.400 0.182 0.000 2.459 770 K HA 0.068 4.391 4.320 0.004 0.000 0.193 770 K C 0.564 177.291 176.600 0.212 0.000 1.030 770 K CA 0.134 56.553 56.287 0.219 0.000 1.026 770 K CB 0.092 32.679 32.500 0.145 0.000 0.809 770 K HN 0.395 nan 8.250 nan 0.000 0.504 771 H N 1.194 120.264 119.070 0.000 0.000 2.511 771 H HA 0.060 4.619 4.556 0.005 0.000 0.346 771 H C 0.827 175.730 175.328 -0.708 0.000 1.128 771 H CA 0.508 56.430 56.048 -0.210 0.000 1.342 771 H CB 1.556 31.291 29.762 -0.045 0.000 1.470 771 H HN -0.110 nan 8.280 nan 0.000 0.546 772 K N 2.959 122.574 120.400 -1.308 0.000 2.025 772 K HA -0.099 4.223 4.320 0.004 0.000 0.207 772 K C 1.353 177.434 176.600 -0.865 0.000 1.049 772 K CA 1.461 56.728 56.287 -1.700 0.000 0.933 772 K CB 0.063 31.593 32.500 -1.617 0.000 0.714 772 K HN 0.479 nan 8.250 nan 0.000 0.438 773 F N 0.029 119.914 119.950 -0.109 0.000 2.317 773 F HA 0.169 4.699 4.527 0.004 0.000 0.290 773 F C 2.360 178.069 175.800 -0.152 0.000 1.075 773 F CA 0.329 58.256 58.000 -0.122 0.000 1.380 773 F CB -0.209 38.732 39.000 -0.099 0.000 1.093 773 F HN 0.053 nan 8.300 nan 0.000 0.524 774 A N 0.373 123.232 122.820 0.066 0.000 2.067 774 A HA -0.150 4.172 4.320 0.004 0.000 0.219 774 A C 2.256 179.791 177.584 -0.081 0.000 1.158 774 A CA 1.644 53.580 52.037 -0.169 0.000 0.661 774 A CB -1.049 17.732 19.000 -0.365 0.000 0.801 774 A HN 0.404 nan 8.150 nan 0.000 0.452 775 S N 0.793 116.478 115.700 -0.025 0.000 2.399 775 S HA -0.178 4.294 4.470 0.004 0.000 0.231 775 S C 1.607 176.202 174.600 -0.008 0.000 1.022 775 S CA 1.231 59.441 58.200 0.017 0.000 0.983 775 S CB -0.641 62.587 63.200 0.047 0.000 0.803 775 S HN 0.639 nan 8.310 nan 0.000 0.480 776 N N 1.370 120.036 118.700 -0.055 0.000 2.309 776 N HA 0.018 4.760 4.740 0.004 0.000 0.182 776 N C 1.672 177.152 175.510 -0.051 0.000 1.018 776 N CA 1.156 54.171 53.050 -0.059 0.000 0.876 776 N CB -0.333 38.094 38.487 -0.099 0.000 0.972 776 N HN 0.347 nan 8.380 nan 0.000 0.434 777 V N 0.917 120.783 119.914 -0.080 0.000 2.453 777 V HA -0.114 4.008 4.120 0.004 0.000 0.247 777 V C 2.432 178.505 176.094 -0.035 0.000 1.048 777 V CA 0.916 63.169 62.300 -0.078 0.000 1.049 777 V CB -0.294 31.433 31.823 -0.161 0.000 0.672 777 V HN 0.027 nan 8.190 nan 0.000 0.457 778 V N -0.066 119.838 119.914 -0.017 0.000 2.358 778 V HA -0.236 3.886 4.120 0.004 0.000 0.246 778 V C 2.379 178.481 176.094 0.014 0.000 1.047 778 V CA 1.861 64.175 62.300 0.023 0.000 1.035 778 V CB -0.697 31.164 31.823 0.063 0.000 0.658 778 V HN 0.595 nan 8.190 nan 0.000 0.452 779 E N 0.083 120.288 120.200 0.009 0.000 2.077 779 E HA -0.206 4.146 4.350 0.004 0.000 0.193 779 E C 2.248 178.825 176.600 -0.038 0.000 0.989 779 E CA 1.015 57.411 56.400 -0.006 0.000 0.800 779 E CB -0.128 29.574 29.700 0.002 0.000 0.746 779 E HN 0.454 nan 8.360 nan 0.000 0.452 780 K N 0.362 120.759 120.400 -0.005 0.000 2.288 780 K HA 0.027 4.349 4.320 0.004 0.000 0.201 780 K C 2.180 178.805 176.600 0.041 0.000 1.048 780 K CA 0.495 56.803 56.287 0.036 0.000 0.956 780 K CB 0.042 32.625 32.500 0.139 0.000 0.746 780 K HN -0.031 nan 8.250 nan 0.000 0.461 781 S N 1.577 117.290 115.700 0.021 0.000 2.371 781 S HA -0.043 4.429 4.470 0.004 0.000 0.224 781 S C 1.977 176.578 174.600 0.003 0.000 1.029 781 S CA 0.946 59.163 58.200 0.028 0.000 0.978 781 S CB -0.175 63.040 63.200 0.025 0.000 0.833 781 S HN 0.450 nan 8.310 nan 0.000 0.466 782 I N -0.915 119.640 120.570 -0.025 0.000 3.428 782 I HA 0.192 4.364 4.170 0.004 0.000 0.286 782 I C 1.788 177.850 176.117 -0.092 0.000 1.287 782 I CA 0.415 61.691 61.300 -0.039 0.000 1.396 782 I CB -0.065 37.919 38.000 -0.027 0.000 1.062 782 I HN 0.124 nan 8.210 nan 0.000 0.471 783 L N 0.465 121.580 121.223 -0.180 0.000 2.269 783 L HA 0.177 4.519 4.340 0.004 0.000 0.200 783 L C 1.534 178.160 176.870 -0.406 0.000 1.069 783 L CA 1.639 56.253 54.840 -0.377 0.000 0.804 783 L CB -0.435 41.246 42.059 -0.630 0.000 0.987 783 L HN 0.146 nan 8.230 nan 0.000 0.468 784 Y N -0.305 119.994 120.300 -0.003 0.000 2.467 784 Y HA 0.513 5.065 4.550 0.003 0.000 0.250 784 Y C 1.284 177.178 175.900 -0.010 0.000 1.155 784 Y CA -0.524 57.570 58.100 -0.010 0.000 1.249 784 Y CB -0.525 37.922 38.460 -0.020 0.000 1.146 784 Y HN 0.104 nan 8.280 nan 0.000 0.524 785 G N 0.569 109.422 108.800 0.088 0.000 2.444 785 G HA2 0.364 4.326 3.960 0.004 0.000 0.268 785 G HA3 0.364 4.326 3.960 0.004 0.000 0.268 785 G C 0.234 175.159 174.900 0.042 0.000 1.203 785 G CA -0.284 44.851 45.100 0.058 0.000 0.835 785 G HN 0.238 nan 8.290 nan 0.000 0.543 786 S N 1.061 116.783 115.700 0.036 0.000 2.598 786 S HA 0.071 4.543 4.470 0.004 0.000 0.256 786 S C 1.622 176.232 174.600 0.017 0.000 1.350 786 S CA 0.178 58.394 58.200 0.027 0.000 0.984 786 S CB 0.907 64.121 63.200 0.023 0.000 0.930 786 S HN 0.599 nan 8.310 nan 0.000 0.577 787 K N 1.057 121.466 120.400 0.014 0.000 2.032 787 K HA -0.146 4.176 4.320 0.004 0.000 0.209 787 K C 2.022 178.626 176.600 0.006 0.000 1.048 787 K CA 1.917 58.209 56.287 0.009 0.000 0.927 787 K CB -0.591 31.914 32.500 0.008 0.000 0.712 787 K HN 0.649 nan 8.250 nan 0.000 0.441 788 N N 0.314 119.018 118.700 0.007 0.000 2.171 788 N HA -0.108 4.634 4.740 0.004 0.000 0.184 788 N C 1.629 177.143 175.510 0.005 0.000 1.021 788 N CA 1.280 54.333 53.050 0.005 0.000 0.854 788 N CB 0.038 38.527 38.487 0.004 0.000 0.994 788 N HN 0.369 nan 8.380 nan 0.000 0.426 789 Q N 0.386 120.192 119.800 0.009 0.000 2.124 789 Q HA -0.106 4.236 4.340 0.004 0.000 0.202 789 Q C 1.974 177.980 176.000 0.010 0.000 0.977 789 Q CA 1.144 56.954 55.803 0.011 0.000 0.850 789 Q CB 0.009 28.758 28.738 0.017 0.000 0.901 789 Q HN 0.309 nan 8.270 nan 0.000 0.429 790 K N 0.572 120.977 120.400 0.008 0.000 2.062 790 K HA -0.155 4.167 4.320 0.004 0.000 0.205 790 K C 1.205 177.805 176.600 0.001 0.000 1.051 790 K CA 1.352 57.641 56.287 0.003 0.000 0.941 790 K CB 0.201 32.701 32.500 -0.001 0.000 0.719 790 K HN 0.103 nan 8.250 nan 0.000 0.440 791 D N 1.000 121.400 120.400 0.000 0.000 2.219 791 D HA -0.146 4.497 4.640 0.004 0.000 0.205 791 D C 1.791 178.089 176.300 -0.003 0.000 0.970 791 D CA 0.558 54.557 54.000 -0.002 0.000 0.851 791 D CB -0.002 40.797 40.800 -0.002 0.000 0.943 791 D HN 0.144 nan 8.370 nan 0.000 0.488 792 L N 0.572 121.795 121.223 -0.000 0.000 2.141 792 L HA -0.055 4.288 4.340 0.004 0.000 0.209 792 L C 2.011 178.881 176.870 -0.000 0.000 1.094 792 L CA 1.199 56.039 54.840 -0.001 0.000 0.763 792 L CB -0.146 41.914 42.059 0.002 0.000 0.908 792 L HN -0.035 nan 8.230 nan 0.000 0.437 793 I N -1.222 119.351 120.570 0.004 0.000 2.406 793 I HA -0.213 3.959 4.170 0.004 0.000 0.249 793 I C 2.167 178.285 176.117 0.002 0.000 1.122 793 I CA 1.025 62.330 61.300 0.008 0.000 1.431 793 I CB -0.205 37.805 38.000 0.016 0.000 1.087 793 I HN 0.141 nan 8.210 nan 0.000 0.424 794 I N 0.804 121.373 120.570 -0.002 0.000 2.439 794 I HA -0.209 3.963 4.170 0.004 0.000 0.251 794 I C 2.685 178.795 176.117 -0.011 0.000 1.139 794 I CA 1.281 62.578 61.300 -0.005 0.000 1.438 794 I CB -0.477 37.520 38.000 -0.006 0.000 1.085 794 I HN 0.258 nan 8.210 nan 0.000 0.427 795 S N 1.031 116.724 115.700 -0.012 0.000 2.440 795 S HA -0.130 4.342 4.470 0.004 0.000 0.238 795 S C 1.818 176.404 174.600 -0.023 0.000 1.010 795 S CA 0.774 58.964 58.200 -0.018 0.000 0.972 795 S CB -0.315 62.875 63.200 -0.016 0.000 0.774 795 S HN 0.370 nan 8.310 nan 0.000 0.501 796 K N 0.892 121.280 120.400 -0.020 0.000 2.432 796 K HA 0.261 4.583 4.320 0.004 0.000 0.196 796 K C 1.538 178.122 176.600 -0.026 0.000 1.038 796 K CA 0.643 56.915 56.287 -0.025 0.000 0.986 796 K CB -0.191 32.296 32.500 -0.022 0.000 0.782 796 K HN 0.591 nan 8.250 nan 0.000 0.485 797 I N -0.265 120.292 120.570 -0.022 0.000 4.244 797 I HA 0.047 4.219 4.170 0.004 0.000 0.318 797 I C 0.688 176.791 176.117 -0.023 0.000 1.282 797 I CA -0.234 61.053 61.300 -0.021 0.000 1.276 797 I CB 0.188 38.179 38.000 -0.015 0.000 1.183 797 I HN -0.138 nan 8.210 nan 0.000 0.431 798 L N 4.720 125.929 121.223 -0.023 0.000 2.525 798 L HA 0.112 4.454 4.340 0.004 0.000 0.278 798 L C -1.754 175.095 176.870 -0.034 0.000 1.218 798 L CA -1.351 53.476 54.840 -0.022 0.000 0.878 798 L CB -0.052 41.995 42.059 -0.020 0.000 1.127 798 L HN -0.039 nan 8.230 nan 0.000 0.492 799 P HA 0.074 nan 4.420 nan 0.000 0.271 799 P C -0.045 177.222 177.300 -0.054 0.000 1.218 799 P CA -0.241 62.843 63.100 -0.026 0.000 0.780 799 P CB 0.718 32.442 31.700 0.040 0.000 0.901 800 R N 0.898 121.298 120.500 -0.167 0.000 2.115 800 R HA -0.069 4.273 4.340 0.004 0.000 0.230 800 R C 0.499 176.799 176.300 -0.001 0.000 1.111 800 R CA 1.674 57.683 56.100 -0.153 0.000 0.976 800 R CB -0.145 29.940 30.300 -0.358 0.000 0.870 800 R HN 0.716 nan 8.270 nan 0.000 0.445 801 D N -2.772 117.694 120.400 0.110 0.000 2.921 801 D HA 0.130 4.772 4.640 0.004 0.000 0.329 801 D C 0.019 176.382 176.300 0.105 0.000 1.293 801 D CA -0.841 53.228 54.000 0.115 0.000 0.964 801 D CB 0.372 41.256 40.800 0.141 0.000 1.435 801 D HN -0.419 nan 8.370 nan 0.000 0.548 802 K N -0.467 119.973 120.400 0.067 0.000 2.148 802 K HA -0.010 4.312 4.320 0.004 0.000 0.204 802 K C 1.193 177.815 176.600 0.036 0.000 1.050 802 K CA 1.010 57.323 56.287 0.043 0.000 0.942 802 K CB -0.495 32.020 32.500 0.025 0.000 0.724 802 K HN 0.337 nan 8.250 nan 0.000 0.446 803 N N 0.354 119.067 118.700 0.021 0.000 2.216 803 N HA -0.084 4.658 4.740 0.004 0.000 0.183 803 N C 1.663 177.134 175.510 -0.066 0.000 1.017 803 N CA 1.000 54.024 53.050 -0.044 0.000 0.861 803 N CB -0.257 38.167 38.487 -0.105 0.000 0.986 803 N HN 0.341 nan 8.380 nan 0.000 0.428 804 H N -0.380 118.692 119.070 0.004 0.000 2.423 804 H HA 0.136 4.694 4.556 0.003 0.000 0.297 804 H C 1.850 177.182 175.328 0.007 0.000 1.075 804 H CA 1.378 57.429 56.048 0.005 0.000 1.342 804 H CB 0.017 29.780 29.762 0.003 0.000 1.395 804 H HN 0.242 nan 8.280 nan 0.000 0.530 805 A N 0.409 123.303 122.820 0.123 0.000 1.930 805 A HA -0.091 4.232 4.320 0.004 0.000 0.217 805 A C 2.202 179.816 177.584 0.050 0.000 1.175 805 A CA 1.083 53.164 52.037 0.073 0.000 0.627 805 A CB -0.580 18.452 19.000 0.054 0.000 0.815 805 A HN 0.326 nan 8.150 nan 0.000 0.443 806 L N -0.979 120.263 121.223 0.033 0.000 2.156 806 L HA -0.039 4.303 4.340 0.004 0.000 0.208 806 L C 0.804 177.684 176.870 0.017 0.000 1.095 806 L CA 0.888 55.739 54.840 0.019 0.000 0.770 806 L CB -0.165 41.896 42.059 0.003 0.000 0.914 806 L HN 0.375 nan 8.230 nan 0.000 0.439 807 N N 0.085 118.792 118.700 0.011 0.000 2.746 807 N HA 0.328 5.070 4.740 0.004 0.000 0.250 807 N C -1.054 174.475 175.510 0.031 0.000 1.146 807 N CA -0.147 52.908 53.050 0.008 0.000 0.828 807 N CB 0.447 38.920 38.487 -0.022 0.000 1.158 807 N HN -0.020 nan 8.380 nan 0.000 0.519 808 L N 0.973 122.227 121.223 0.052 0.000 2.399 808 L HA 0.427 4.769 4.340 0.004 0.000 0.266 808 L C 0.755 177.660 176.870 0.057 0.000 1.114 808 L CA -0.636 54.243 54.840 0.065 0.000 0.804 808 L CB 1.078 43.177 42.059 0.067 0.000 1.146 808 L HN 0.345 nan 8.230 nan 0.000 0.451 809 E N 0.391 120.625 120.200 0.056 0.000 2.283 809 E HA 0.071 4.423 4.350 0.004 0.000 0.267 809 E C -0.503 176.125 176.600 0.046 0.000 1.045 809 E CA -0.678 55.750 56.400 0.046 0.000 0.884 809 E CB 1.059 30.784 29.700 0.041 0.000 1.106 809 E HN 0.475 nan 8.360 nan 0.000 0.408 810 D N 0.920 121.346 120.400 0.043 0.000 2.378 810 D HA -0.100 4.542 4.640 0.004 0.000 0.227 810 D C 0.456 176.775 176.300 0.031 0.000 1.012 810 D CA 0.783 54.811 54.000 0.046 0.000 0.905 810 D CB 0.034 40.861 40.800 0.044 0.000 0.895 810 D HN 0.380 nan 8.370 nan 0.000 0.532 811 D N -0.923 119.491 120.400 0.023 0.000 2.479 811 D HA -0.021 4.621 4.640 0.004 0.000 0.218 811 D C 0.068 176.373 176.300 0.008 0.000 1.177 811 D CA -0.187 53.821 54.000 0.014 0.000 0.830 811 D CB -0.368 40.438 40.800 0.012 0.000 1.014 811 D HN -0.028 nan 8.370 nan 0.000 0.503 812 S N 0.388 116.095 115.700 0.012 0.000 2.592 812 S HA 0.277 4.749 4.470 0.004 0.000 0.271 812 S C -1.629 172.966 174.600 -0.008 0.000 1.326 812 S CA -0.816 57.387 58.200 0.005 0.000 1.024 812 S CB 1.768 64.978 63.200 0.017 0.000 0.921 812 S HN -0.244 nan 8.310 nan 0.000 0.527 813 P HA -0.171 nan 4.420 nan 0.000 0.216 813 P C 1.702 178.986 177.300 -0.027 0.000 1.154 813 P CA 1.417 64.505 63.100 -0.020 0.000 0.865 813 P CB -0.034 31.652 31.700 -0.022 0.000 0.789 814 M N -1.534 118.049 119.600 -0.029 0.000 2.067 814 M HA -0.118 4.364 4.480 0.004 0.000 0.260 814 M C 2.021 178.271 176.300 -0.084 0.000 1.069 814 M CA 1.681 56.952 55.300 -0.048 0.000 1.117 814 M CB -1.384 31.195 32.600 -0.034 0.000 1.334 814 M HN -0.063 nan 8.290 nan 0.000 0.407 815 I N 0.062 120.592 120.570 -0.066 0.000 2.493 815 I HA -0.207 3.965 4.170 0.004 0.000 0.254 815 I C 2.376 178.439 176.117 -0.090 0.000 1.160 815 I CA 1.065 62.308 61.300 -0.095 0.000 1.445 815 I CB -1.164 36.836 38.000 -0.001 0.000 1.086 815 I HN 0.299 nan 8.210 nan 0.000 0.433 816 L N -0.603 120.590 121.223 -0.050 0.000 2.291 816 L HA -0.116 4.226 4.340 0.004 0.000 0.214 816 L C 2.498 179.341 176.870 -0.044 0.000 1.120 816 L CA 0.982 55.802 54.840 -0.034 0.000 0.799 816 L CB -0.207 41.843 42.059 -0.015 0.000 0.925 816 L HN 0.193 nan 8.230 nan 0.000 0.446 817 M N -1.130 118.433 119.600 -0.061 0.000 2.357 817 M HA -0.049 4.433 4.480 0.004 0.000 0.266 817 M C 2.145 178.383 176.300 -0.104 0.000 1.095 817 M CA 1.297 56.566 55.300 -0.052 0.000 1.156 817 M CB 0.062 32.641 32.600 -0.034 0.000 1.365 817 M HN 0.114 nan 8.290 nan 0.000 0.447 818 I N 0.230 120.687 120.570 -0.189 0.000 2.394 818 I HA -0.265 3.907 4.170 0.004 0.000 0.251 818 I C 2.040 177.988 176.117 -0.282 0.000 1.136 818 I CA 1.300 62.422 61.300 -0.297 0.000 1.425 818 I CB -0.295 37.383 38.000 -0.536 0.000 1.079 818 I HN 0.234 nan 8.210 nan 0.000 0.425 819 K N 0.163 120.429 120.400 -0.224 0.000 2.296 819 K HA -0.073 4.249 4.320 0.004 0.000 0.200 819 K C 0.497 177.047 176.600 -0.084 0.000 1.048 819 K CA 0.404 56.622 56.287 -0.114 0.000 0.966 819 K CB -0.176 32.300 32.500 -0.041 0.000 0.754 819 K HN 0.241 nan 8.250 nan 0.000 0.466 820 D N 0.551 120.902 120.400 -0.081 0.000 2.313 820 D HA -0.031 4.612 4.640 0.004 0.000 0.247 820 D C 1.132 177.364 176.300 -0.114 0.000 1.094 820 D CA -0.050 53.912 54.000 -0.063 0.000 0.925 820 D CB 1.049 41.851 40.800 0.004 0.000 1.188 820 D HN 0.076 nan 8.370 nan 0.000 0.430 821 Q N 1.351 121.027 119.800 -0.207 0.000 2.230 821 Q HA -0.080 4.262 4.340 0.004 0.000 0.202 821 Q C 0.925 176.747 176.000 -0.295 0.000 0.963 821 Q CA 1.189 56.779 55.803 -0.355 0.000 0.866 821 Q CB -0.099 28.284 28.738 -0.592 0.000 0.931 821 Q HN 0.490 nan 8.270 nan 0.000 0.452 822 F N 0.692 120.696 119.950 0.090 0.000 2.500 822 F HA 0.402 4.931 4.527 0.004 0.000 0.285 822 F C 2.329 178.240 175.800 0.186 0.000 1.088 822 F CA 0.303 58.407 58.000 0.174 0.000 1.432 822 F CB -0.257 38.777 39.000 0.057 0.000 1.131 822 F HN 0.104 nan 8.300 nan 0.000 0.582 823 A N 0.995 123.961 122.820 0.244 0.000 2.119 823 A HA -0.148 4.174 4.320 0.004 0.000 0.217 823 A C 1.775 179.395 177.584 0.060 0.000 1.153 823 A CA 1.489 53.614 52.037 0.146 0.000 0.692 823 A CB -1.216 17.838 19.000 0.090 0.000 0.799 823 A HN 0.538 nan 8.150 nan 0.000 0.458 824 N N -1.382 117.302 118.700 -0.027 0.000 2.289 824 N HA -0.202 4.540 4.740 0.004 0.000 0.184 824 N C 1.254 176.680 175.510 -0.141 0.000 1.016 824 N CA 1.757 54.718 53.050 -0.149 0.000 0.872 824 N CB -0.771 37.553 38.487 -0.272 0.000 0.973 824 N HN 0.551 nan 8.380 nan 0.000 0.433 825 Y N 0.142 120.448 120.300 0.010 0.000 2.314 825 Y HA 0.031 4.582 4.550 0.002 0.000 0.293 825 Y C 2.291 178.197 175.900 0.011 0.000 1.129 825 Y CA 0.654 58.763 58.100 0.015 0.000 1.201 825 Y CB -0.034 38.449 38.460 0.038 0.000 0.999 825 Y HN -0.020 nan 8.280 nan 0.000 0.541 826 V N -0.194 119.821 119.914 0.168 0.000 2.358 826 V HA -0.272 3.850 4.120 0.004 0.000 0.246 826 V C 2.171 178.291 176.094 0.043 0.000 1.047 826 V CA 1.178 63.534 62.300 0.093 0.000 1.035 826 V CB -0.522 31.353 31.823 0.085 0.000 0.658 826 V HN 0.347 nan 8.190 nan 0.000 0.452 827 I N 0.206 120.785 120.570 0.016 0.000 2.179 827 I HA -0.266 3.906 4.170 0.004 0.000 0.242 827 I C 2.641 178.750 176.117 -0.014 0.000 1.088 827 I CA 1.709 62.999 61.300 -0.017 0.000 1.357 827 I CB -1.285 36.681 38.000 -0.057 0.000 1.051 827 I HN 0.439 nan 8.210 nan 0.000 0.409 828 Q N 0.392 120.185 119.800 -0.012 0.000 2.135 828 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 828 Q C 2.182 178.192 176.000 0.016 0.000 0.981 828 Q CA 1.665 57.467 55.803 -0.002 0.000 0.856 828 Q CB -0.148 28.592 28.738 0.004 0.000 0.902 828 Q HN 0.276 nan 8.270 nan 0.000 0.425 829 K N 0.689 121.107 120.400 0.031 0.000 2.217 829 K HA -0.038 4.284 4.320 0.004 0.000 0.202 829 K C 1.705 178.304 176.600 -0.003 0.000 1.051 829 K CA 0.566 56.863 56.287 0.017 0.000 0.952 829 K CB 0.036 32.550 32.500 0.024 0.000 0.736 829 K HN 0.108 nan 8.250 nan 0.000 0.453 830 L N -0.429 120.793 121.223 -0.001 0.000 2.056 830 L HA -0.155 4.187 4.340 0.004 0.000 0.207 830 L C 2.017 178.882 176.870 -0.009 0.000 1.078 830 L CA 0.728 55.563 54.840 -0.007 0.000 0.749 830 L CB -0.350 41.705 42.059 -0.006 0.000 0.901 830 L HN -0.032 nan 8.230 nan 0.000 0.433 831 V N 0.339 120.248 119.914 -0.007 0.000 2.324 831 V HA -0.316 3.806 4.120 0.004 0.000 0.250 831 V C 2.184 178.274 176.094 -0.006 0.000 1.060 831 V CA 1.978 64.274 62.300 -0.006 0.000 1.042 831 V CB -0.758 31.062 31.823 -0.005 0.000 0.650 831 V HN 0.528 nan 8.190 nan 0.000 0.450 832 N N 0.720 119.416 118.700 -0.008 0.000 2.171 832 N HA -0.095 4.647 4.740 0.004 0.000 0.184 832 N C 1.655 177.156 175.510 -0.016 0.000 1.021 832 N CA 1.834 54.878 53.050 -0.010 0.000 0.854 832 N CB -0.352 38.129 38.487 -0.011 0.000 0.994 832 N HN 0.595 nan 8.380 nan 0.000 0.426 833 V N -2.503 117.398 119.914 -0.022 0.000 3.647 833 V HA 0.272 4.394 4.120 0.004 0.000 0.279 833 V C 0.695 176.779 176.094 -0.018 0.000 1.314 833 V CA -0.269 62.015 62.300 -0.027 0.000 1.125 833 V CB -0.370 31.426 31.823 -0.045 0.000 0.907 833 V HN -0.104 nan 8.190 nan 0.000 0.434 834 S N 1.602 117.294 115.700 -0.013 0.000 2.565 834 S HA 0.252 4.724 4.470 0.004 0.000 0.276 834 S C 0.119 174.715 174.600 -0.006 0.000 1.326 834 S CA -0.156 58.039 58.200 -0.008 0.000 1.045 834 S CB 1.076 64.272 63.200 -0.007 0.000 0.918 834 S HN 0.746 nan 8.310 nan 0.000 0.505 835 E N 1.450 121.648 120.200 -0.004 0.000 2.390 835 E HA 0.190 4.542 4.350 0.004 0.000 0.261 835 E C 1.496 178.096 176.600 -0.001 0.000 1.076 835 E CA -0.143 56.256 56.400 -0.002 0.000 0.905 835 E CB 0.530 30.230 29.700 -0.001 0.000 0.984 835 E HN 0.748 nan 8.360 nan 0.000 0.427 836 G N 3.546 112.346 108.800 0.001 0.000 2.547 836 G HA2 -0.342 3.620 3.960 0.004 0.000 0.221 836 G HA3 -0.342 3.620 3.960 0.004 0.000 0.221 836 G C 1.099 176.000 174.900 0.002 0.000 1.140 836 G CA 1.272 46.373 45.100 0.002 0.000 0.760 836 G HN 0.712 nan 8.290 nan 0.000 0.583 837 E N -0.205 119.996 120.200 0.002 0.000 2.076 837 E HA 0.026 4.379 4.350 0.004 0.000 0.190 837 E C 2.831 179.433 176.600 0.003 0.000 0.979 837 E CA 0.525 56.927 56.400 0.003 0.000 0.807 837 E CB -0.274 29.428 29.700 0.002 0.000 0.761 837 E HN 0.406 nan 8.360 nan 0.000 0.454 838 G N 1.583 110.383 108.800 0.001 0.000 2.403 838 G HA2 -0.254 3.708 3.960 0.004 0.000 0.216 838 G HA3 -0.254 3.708 3.960 0.004 0.000 0.216 838 G C 1.513 176.413 174.900 -0.000 0.000 1.154 838 G CA 0.477 45.577 45.100 -0.001 0.000 0.784 838 G HN 0.072 nan 8.290 nan 0.000 0.538 839 K N 0.523 120.922 120.400 -0.000 0.000 2.097 839 K HA -0.061 4.261 4.320 0.004 0.000 0.206 839 K C 2.371 178.973 176.600 0.003 0.000 1.049 839 K CA 1.330 57.617 56.287 0.000 0.000 0.933 839 K CB -0.162 32.337 32.500 -0.000 0.000 0.717 839 K HN 0.249 nan 8.250 nan 0.000 0.442 840 K N 0.556 120.958 120.400 0.004 0.000 2.103 840 K HA -0.123 4.199 4.320 0.004 0.000 0.207 840 K C 1.962 178.567 176.600 0.009 0.000 1.048 840 K CA 1.211 57.502 56.287 0.007 0.000 0.930 840 K CB 0.025 32.530 32.500 0.007 0.000 0.716 840 K HN 0.157 nan 8.250 nan 0.000 0.444 841 L N 0.207 121.436 121.223 0.010 0.000 2.209 841 L HA -0.051 4.292 4.340 0.004 0.000 0.207 841 L C 2.143 179.020 176.870 0.012 0.000 1.094 841 L CA 0.550 55.398 54.840 0.014 0.000 0.790 841 L CB -0.135 41.933 42.059 0.014 0.000 0.932 841 L HN 0.147 nan 8.230 nan 0.000 0.447 842 I N -1.171 119.403 120.570 0.006 0.000 2.333 842 I HA -0.190 3.982 4.170 0.004 0.000 0.246 842 I C 2.434 178.553 176.117 0.004 0.000 1.106 842 I CA 0.660 61.961 61.300 0.002 0.000 1.411 842 I CB -0.199 37.798 38.000 -0.004 0.000 1.082 842 I HN -0.051 nan 8.210 nan 0.000 0.420 843 V N 1.148 121.065 119.914 0.005 0.000 2.287 843 V HA -0.315 3.807 4.120 0.004 0.000 0.248 843 V C 2.320 178.422 176.094 0.014 0.000 1.053 843 V CA 2.192 64.496 62.300 0.007 0.000 1.027 843 V CB -0.362 31.465 31.823 0.007 0.000 0.646 843 V HN 0.405 nan 8.190 nan 0.000 0.447 844 I N -0.317 120.263 120.570 0.016 0.000 2.676 844 I HA -0.113 4.059 4.170 0.004 0.000 0.259 844 I C 2.295 178.430 176.117 0.029 0.000 1.194 844 I CA 1.096 62.409 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 0.272 nan 8.210 nan 0.000 0.443 845 A N 0.724 123.561 122.820 0.028 0.000 1.968 845 A HA -0.070 4.252 4.320 0.004 0.000 0.217 845 A C 2.123 179.737 177.584 0.050 0.000 1.169 845 A CA 1.178 53.237 52.037 0.036 0.000 0.638 845 A CB -0.597 18.417 19.000 0.024 0.000 0.812 845 A HN 0.478 nan 8.150 nan 0.000 0.446 846 I N -1.003 119.589 120.570 0.036 0.000 2.286 846 I HA -0.180 3.992 4.170 0.004 0.000 0.245 846 I C 2.626 178.798 176.117 0.092 0.000 1.104 846 I CA 0.901 62.230 61.300 0.049 0.000 1.397 846 I CB -0.314 37.695 38.000 0.014 0.000 1.072 846 I HN 0.218 nan 8.210 nan 0.000 0.417 847 R N 0.942 121.477 120.500 0.058 0.000 2.105 847 R HA -0.140 4.202 4.340 0.004 0.000 0.239 847 R C 2.393 178.725 176.300 0.054 0.000 1.135 847 R CA 1.498 57.627 56.100 0.049 0.000 0.967 847 R CB -0.431 29.886 30.300 0.028 0.000 0.861 847 R HN 0.378 nan 8.270 nan 0.000 0.442 848 A N -0.057 122.802 122.820 0.065 0.000 2.014 848 A HA -0.175 4.147 4.320 0.004 0.000 0.218 848 A C 1.876 179.506 177.584 0.077 0.000 1.163 848 A CA 0.820 52.891 52.037 0.057 0.000 0.652 848 A CB -0.474 18.559 19.000 0.055 0.000 0.808 848 A HN 0.462 nan 8.150 nan 0.000 0.449 849 Y N 0.528 120.823 120.300 -0.009 0.000 2.314 849 Y HA -0.019 4.532 4.550 0.002 0.000 0.293 849 Y C 1.757 177.648 175.900 -0.015 0.000 1.129 849 Y CA 1.388 59.481 58.100 -0.012 0.000 1.201 849 Y CB -0.161 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 -0.250 120.985 121.223 0.020 0.000 2.141 850 L HA -0.178 4.164 4.340 0.004 0.000 0.209 850 L C 1.825 178.628 176.870 -0.112 0.000 1.094 850 L CA 1.234 56.041 54.840 -0.054 0.000 0.763 850 L CB -0.493 41.581 42.059 0.024 0.000 0.908 850 L HN 0.166 nan 8.230 nan 0.000 0.437 851 D N 0.162 120.513 120.400 -0.081 0.000 2.149 851 D HA -0.163 4.480 4.640 0.004 0.000 0.201 851 D C 2.092 178.330 176.300 -0.104 0.000 0.972 851 D CA 0.987 54.944 54.000 -0.072 0.000 0.835 851 D CB 0.036 40.812 40.800 -0.039 0.000 0.966 851 D HN 0.246 nan 8.370 nan 0.000 0.476 852 K N -0.266 120.046 120.400 -0.147 0.000 2.057 852 K HA -0.094 4.229 4.320 0.004 0.000 0.206 852 K C 0.995 177.486 176.600 -0.182 0.000 1.050 852 K CA 0.367 56.563 56.287 -0.151 0.000 0.935 852 K CB 0.073 32.478 32.500 -0.158 0.000 0.715 852 K HN -0.028 nan 8.250 nan 0.000 0.439 865 A N 0.044 122.843 122.820 -0.036 0.000 2.066 865 A HA -0.060 4.263 4.320 0.004 0.000 0.218 865 A C 2.072 179.613 177.584 -0.071 0.000 1.157 865 A CA 1.671 53.684 52.037 -0.038 0.000 0.670 865 A CB -0.483 18.502 19.000 -0.025 0.000 0.804 865 A HN 0.862 nan 8.150 nan 0.000 0.453 866 S N -0.715 114.923 115.700 -0.105 0.000 2.383 866 S HA -0.084 4.388 4.470 0.004 0.000 0.227 866 S C 1.721 176.254 174.600 -0.112 0.000 1.026 866 S CA 1.253 59.350 58.200 -0.171 0.000 0.981 866 S CB -0.667 62.409 63.200 -0.207 0.000 0.818 866 S HN 0.422 nan 8.310 nan 0.000 0.472 867 V N 1.572 121.457 119.914 -0.049 0.000 2.951 867 V HA 0.029 4.152 4.120 0.004 0.000 0.255 867 V C 2.397 178.490 176.094 -0.002 0.000 1.088 867 V CA 1.222 63.524 62.300 0.004 0.000 1.109 867 V CB -0.401 31.462 31.823 0.067 0.000 0.724 867 V HN 0.395 nan 8.190 nan 0.000 0.471 868 E N 0.173 120.362 120.200 -0.018 0.000 2.106 868 E HA -0.226 4.126 4.350 0.004 0.000 0.192 868 E C 2.083 178.673 176.600 -0.017 0.000 0.984 868 E CA 1.144 57.536 56.400 -0.013 0.000 0.806 868 E CB -0.001 29.690 29.700 -0.014 0.000 0.750 868 E HN 0.440 nan 8.360 nan 0.000 0.458 869 K N 0.785 121.164 120.400 -0.035 0.000 2.167 869 K HA 0.016 4.338 4.320 0.004 0.000 0.203 869 K C 2.112 178.694 176.600 -0.031 0.000 1.052 869 K CA 0.415 56.682 56.287 -0.034 0.000 0.956 869 K CB -0.080 32.386 32.500 -0.056 0.000 0.735 869 K HN 0.016 nan 8.250 nan 0.000 0.451 870 L N -0.345 120.855 121.223 -0.039 0.000 2.109 870 L HA -0.025 4.318 4.340 0.004 0.000 0.207 870 L C 2.344 179.212 176.870 -0.003 0.000 1.086 870 L CA 0.988 55.812 54.840 -0.026 0.000 0.760 870 L CB -0.577 41.461 42.059 -0.035 0.000 0.910 870 L HN 0.196 nan 8.230 nan 0.000 0.437 871 A N 0.484 123.307 122.820 0.005 0.000 1.849 871 A HA -0.271 4.052 4.320 0.004 0.000 0.217 871 A C 2.525 180.112 177.584 0.006 0.000 1.202 871 A CA 2.258 54.303 52.037 0.012 0.000 0.629 871 A CB -1.041 17.965 19.000 0.010 0.000 0.834 871 A HN 0.386 nan 8.150 nan 0.000 0.447 872 A N -0.613 122.208 122.820 0.002 0.000 1.877 872 A HA -0.030 4.292 4.320 0.004 0.000 0.216 872 A C 2.126 179.711 177.584 0.003 0.000 1.186 872 A CA 1.556 53.594 52.037 0.002 0.000 0.620 872 A CB -0.689 18.312 19.000 0.002 0.000 0.822 872 A HN 0.493 nan 8.150 nan 0.000 0.443 873 L N -0.460 120.764 121.223 0.001 0.000 2.456 873 L HA -0.103 4.239 4.340 0.004 0.000 0.224 873 L C 2.242 179.114 176.870 0.002 0.000 1.148 873 L CA 0.340 55.181 54.840 0.002 0.000 0.825 873 L CB -0.337 41.722 42.059 0.000 0.000 0.937 873 L HN 0.253 nan 8.230 nan 0.000 0.450 874 V N -0.619 119.297 119.914 0.003 0.000 2.331 874 V HA -0.104 4.018 4.120 0.004 0.000 0.242 874 V C 1.394 177.492 176.094 0.006 0.000 1.034 874 V CA 0.829 63.133 62.300 0.006 0.000 1.027 874 V CB -0.122 31.707 31.823 0.010 0.000 0.667 874 V HN 0.404 nan 8.190 nan 0.000 0.457 875 E N 0.000 120.203 120.200 0.006 0.000 2.725 875 E HA 0.000 4.352 4.350 0.004 0.000 0.291 875 E CA 0.000 56.403 56.400 0.005 0.000 0.976 875 E CB 0.000 29.702 29.700 0.004 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440