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_A 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 58.120 58.200 -0.133 0.000 1.107 515 S CB 0.000 63.094 63.200 -0.177 0.000 0.593 516 P HA -0.032 nan 4.420 nan 0.000 0.215 516 P C 1.294 178.552 177.300 -0.069 0.000 1.157 516 P CA 0.991 64.040 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 -1.736 119.449 121.223 -0.063 0.000 2.141 517 L HA -0.120 4.222 4.340 0.002 0.000 0.209 517 L C 2.410 179.328 176.870 0.080 0.000 1.094 517 L CA 1.017 55.896 54.840 0.066 0.000 0.763 517 L CB -0.728 41.456 42.059 0.209 0.000 0.908 517 L HN -0.019 nan 8.230 nan 0.000 0.437 518 L N -0.587 120.564 121.223 -0.120 0.000 2.156 518 L HA -0.165 4.177 4.340 0.002 0.000 0.208 518 L C 2.363 179.126 176.870 -0.179 0.000 1.095 518 L CA 1.107 55.769 54.840 -0.298 0.000 0.770 518 L CB -0.298 41.515 42.059 -0.411 0.000 0.914 518 L HN 0.260 nan 8.230 nan 0.000 0.439 519 E N -0.519 119.604 120.200 -0.128 0.000 2.208 519 E HA -0.240 4.112 4.350 0.002 0.000 0.193 519 E C 2.046 178.594 176.600 -0.087 0.000 0.988 519 E CA 0.537 56.874 56.400 -0.105 0.000 0.828 519 E CB 0.040 29.689 29.700 -0.085 0.000 0.763 519 E HN 0.446 nan 8.360 nan 0.000 0.478 520 Q N 0.408 120.169 119.800 -0.066 0.000 2.297 520 Q HA -0.117 4.224 4.340 0.002 0.000 0.204 520 Q C 2.023 177.978 176.000 -0.074 0.000 0.962 520 Q CA 0.480 56.251 55.803 -0.054 0.000 0.879 520 Q CB 0.203 28.924 28.738 -0.029 0.000 0.947 520 Q HN 0.206 nan 8.270 nan 0.000 0.462 521 L N 0.695 121.863 121.223 -0.091 0.000 2.102 521 L HA -0.085 4.257 4.340 0.002 0.000 0.202 521 L C 2.392 179.179 176.870 -0.138 0.000 1.076 521 L CA 1.595 56.354 54.840 -0.135 0.000 0.761 521 L CB -0.262 41.712 42.059 -0.141 0.000 0.921 521 L HN 0.136 nan 8.230 nan 0.000 0.444 522 R N -1.213 119.194 120.500 -0.155 0.000 2.115 522 R HA -0.002 4.339 4.340 0.002 0.000 0.226 522 R C 0.962 177.176 176.300 -0.143 0.000 1.100 522 R CA 1.405 57.391 56.100 -0.191 0.000 0.980 522 R CB -0.732 29.418 30.300 -0.250 0.000 0.875 522 R HN 0.298 nan 8.270 nan 0.000 0.445 523 N N 0.476 119.110 118.700 -0.111 0.000 2.313 523 N HA 0.076 4.817 4.740 0.002 0.000 0.207 523 N C -0.596 174.874 175.510 -0.066 0.000 1.141 523 N CA 0.194 53.193 53.050 -0.084 0.000 0.830 523 N CB 1.107 39.550 38.487 -0.073 0.000 1.008 523 N HN 0.214 nan 8.380 nan 0.000 0.481 534 M N 0.789 120.393 119.600 0.005 0.000 2.369 534 M HA 0.545 5.027 4.480 0.002 0.000 0.291 534 M C 0.376 176.814 176.300 0.229 0.000 1.178 534 M CA -0.452 54.867 55.300 0.032 0.000 0.996 534 M CB 1.287 33.820 32.600 -0.111 0.000 1.472 534 M HN 0.753 nan 8.290 nan 0.000 0.496 535 S N -0.515 115.319 115.700 0.223 0.000 2.732 535 S HA 0.519 4.990 4.470 0.002 0.000 0.293 535 S C 0.346 175.070 174.600 0.206 0.000 1.159 535 S CA -1.002 57.349 58.200 0.251 0.000 0.847 535 S CB 0.753 64.008 63.200 0.092 0.000 1.169 535 S HN 0.710 nan 8.310 nan 0.000 0.501 536 L N 0.898 122.170 121.223 0.082 0.000 2.450 536 L HA -0.048 4.293 4.340 0.002 0.000 0.224 536 L C 2.408 179.315 176.870 0.062 0.000 1.149 536 L CA 1.200 56.067 54.840 0.045 0.000 0.816 536 L CB -0.704 41.343 42.059 -0.021 0.000 0.932 536 L HN 0.808 nan 8.230 nan 0.000 0.449 537 K N -1.142 119.291 120.400 0.056 0.000 2.296 537 K HA -0.069 4.252 4.320 0.002 0.000 0.200 537 K C 0.854 177.493 176.600 0.065 0.000 1.048 537 K CA 0.922 57.241 56.287 0.053 0.000 0.966 537 K CB -0.056 32.457 32.500 0.022 0.000 0.754 537 K HN 0.174 nan 8.250 nan 0.000 0.466 538 D N 1.892 122.325 120.400 0.054 0.000 2.347 538 D HA 0.005 4.646 4.640 0.002 0.000 0.213 538 D C 1.299 177.624 176.300 0.041 0.000 0.985 538 D CA 0.726 54.752 54.000 0.044 0.000 0.879 538 D CB 0.192 41.006 40.800 0.023 0.000 0.919 538 D HN 0.525 nan 8.370 nan 0.000 0.526 539 I N -2.378 118.197 120.570 0.008 0.000 3.399 539 I HA 0.274 4.445 4.170 0.002 0.000 0.345 539 I C 0.859 176.996 176.117 0.033 0.000 1.512 539 I CA -0.645 60.619 61.300 -0.059 0.000 1.047 539 I CB -0.188 37.543 38.000 -0.448 0.000 1.552 539 I HN -0.324 nan 8.210 nan 0.000 0.494 540 F N 2.255 122.187 119.950 -0.031 0.000 2.407 540 F HA 0.234 4.762 4.527 0.002 0.000 0.299 540 F C 1.965 177.710 175.800 -0.093 0.000 1.097 540 F CA 1.430 59.404 58.000 -0.044 0.000 1.422 540 F CB 0.145 39.125 39.000 -0.034 0.000 1.067 540 F HN 0.237 nan 8.300 nan 0.000 0.539 541 G N -1.589 107.074 108.800 -0.227 0.000 2.492 541 G HA2 -0.109 3.852 3.960 0.002 0.000 0.214 541 G HA3 -0.109 3.852 3.960 0.002 0.000 0.214 541 G C -0.105 174.357 174.900 -0.730 0.000 1.147 541 G CA 0.362 45.099 45.100 -0.605 0.000 0.809 541 G HN 0.546 nan 8.290 nan 0.000 0.533 542 H N -0.432 118.625 119.070 -0.021 0.000 2.535 542 H HA 0.458 5.016 4.556 0.002 0.000 0.232 542 H C 1.185 176.607 175.328 0.157 0.000 1.405 542 H CA -0.307 55.791 56.048 0.085 0.000 1.224 542 H CB 1.074 30.954 29.762 0.197 0.000 1.763 542 H HN 0.073 nan 8.280 nan 0.000 0.529 543 S N 0.410 116.157 115.700 0.078 0.000 2.362 543 S HA -0.106 4.365 4.470 0.002 0.000 0.221 543 S C 1.979 176.680 174.600 0.168 0.000 1.032 543 S CA 0.637 58.897 58.200 0.100 0.000 0.973 543 S CB 0.060 63.258 63.200 -0.003 0.000 0.849 543 S HN 0.414 nan 8.310 nan 0.000 0.465 544 L N 2.241 123.517 121.223 0.087 0.000 2.131 544 L HA -0.028 4.313 4.340 0.002 0.000 0.210 544 L C 2.220 179.165 176.870 0.125 0.000 1.092 544 L CA 1.779 56.666 54.840 0.077 0.000 0.759 544 L CB -0.489 41.579 42.059 0.014 0.000 0.903 544 L HN 0.333 nan 8.230 nan 0.000 0.435 545 E N -1.362 118.939 120.200 0.168 0.000 2.150 545 E HA -0.238 4.114 4.350 0.002 0.000 0.193 545 E C 2.020 178.701 176.600 0.136 0.000 0.985 545 E CA 1.053 57.541 56.400 0.147 0.000 0.814 545 E CB -0.203 29.602 29.700 0.175 0.000 0.752 545 E HN 0.546 nan 8.360 nan 0.000 0.466 546 F N 0.233 120.235 119.950 0.087 0.000 2.206 546 F HA -0.114 4.415 4.527 0.003 0.000 0.298 546 F C 2.439 178.303 175.800 0.106 0.000 1.090 546 F CA 0.740 58.798 58.000 0.097 0.000 1.323 546 F CB -0.167 38.917 39.000 0.140 0.000 1.028 546 F HN 0.207 nan 8.300 nan 0.000 0.492 547 C N -0.057 119.413 119.300 0.283 0.000 2.440 547 C HA -0.141 4.321 4.460 0.002 0.000 0.278 547 C C 2.572 177.677 174.990 0.191 0.000 1.295 547 C CA 0.852 60.005 59.018 0.226 0.000 1.738 547 C CB -0.927 26.928 27.740 0.192 0.000 1.987 547 C HN 0.358 nan 8.230 nan 0.000 0.492 548 K N 0.234 120.723 120.400 0.148 0.000 2.288 548 K HA -0.046 4.275 4.320 0.002 0.000 0.201 548 K C 0.352 177.054 176.600 0.170 0.000 1.048 548 K CA 0.585 56.962 56.287 0.151 0.000 0.956 548 K CB -0.118 32.439 32.500 0.095 0.000 0.746 548 K HN 0.482 nan 8.250 nan 0.000 0.461 549 D N 0.258 120.679 120.400 0.036 0.000 2.304 549 D HA -0.028 4.613 4.640 0.002 0.000 0.247 549 D C 0.895 177.014 176.300 -0.302 0.000 1.089 549 D CA 0.054 53.980 54.000 -0.123 0.000 0.910 549 D CB 1.329 42.010 40.800 -0.198 0.000 1.199 549 D HN -0.019 nan 8.370 nan 0.000 0.426 550 Q N 1.756 121.088 119.800 -0.780 0.000 1.990 550 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 550 Q C 1.364 177.028 176.000 -0.560 0.000 0.980 550 Q CA 1.201 56.298 55.803 -1.177 0.000 0.832 550 Q CB -0.034 27.739 28.738 -1.609 0.000 0.897 550 Q HN 0.635 nan 8.270 nan 0.000 0.427 551 H N -1.042 117.842 119.070 -0.310 0.000 2.421 551 H HA -0.052 4.505 4.556 0.002 0.000 0.298 551 H C 1.956 177.259 175.328 -0.042 0.000 1.087 551 H CA 1.308 57.261 56.048 -0.158 0.000 1.330 551 H CB -0.266 29.402 29.762 -0.156 0.000 1.388 551 H HN 0.521 nan 8.280 nan 0.000 0.526 552 G N -0.265 108.547 108.800 0.019 0.000 2.422 552 G HA2 -0.231 3.731 3.960 0.002 0.000 0.218 552 G HA3 -0.231 3.731 3.960 0.002 0.000 0.218 552 G C 2.031 177.148 174.900 0.362 0.000 1.140 552 G CA 0.891 46.093 45.100 0.170 0.000 0.775 552 G HN 0.392 nan 8.290 nan 0.000 0.545 553 S N 0.479 116.281 115.700 0.170 0.000 2.345 553 S HA -0.061 4.411 4.470 0.002 0.000 0.219 553 S C 2.489 177.171 174.600 0.137 0.000 1.031 553 S CA 0.994 59.303 58.200 0.182 0.000 0.984 553 S CB -0.227 63.075 63.200 0.170 0.000 0.874 553 S HN 0.440 nan 8.310 nan 0.000 0.451 554 R N -0.343 120.196 120.500 0.065 0.000 2.159 554 R HA -0.091 4.250 4.340 0.002 0.000 0.237 554 R C 2.034 178.398 176.300 0.108 0.000 1.131 554 R CA 1.604 57.724 56.100 0.035 0.000 0.982 554 R CB -0.580 29.716 30.300 -0.008 0.000 0.868 554 R HN 0.563 nan 8.270 nan 0.000 0.453 555 F N 1.397 121.379 119.950 0.054 0.000 2.163 555 F HA -0.011 4.518 4.527 0.002 0.000 0.297 555 F C 1.894 177.714 175.800 0.034 0.000 1.094 555 F CA 1.041 59.078 58.000 0.062 0.000 1.290 555 F CB -0.092 38.991 39.000 0.138 0.000 1.017 555 F HN -0.181 nan 8.300 nan 0.000 0.483 556 I N 0.263 120.797 120.570 -0.060 0.000 2.353 556 I HA -0.263 3.908 4.170 0.002 0.000 0.248 556 I C 2.272 178.265 176.117 -0.207 0.000 1.119 556 I CA 1.144 62.319 61.300 -0.208 0.000 1.417 556 I CB -0.607 37.421 38.000 0.046 0.000 1.078 556 I HN 0.223 nan 8.210 nan 0.000 0.421 557 Q N 0.322 120.067 119.800 -0.092 0.000 2.084 557 Q HA -0.230 4.112 4.340 0.002 0.000 0.202 557 Q C 2.337 178.223 176.000 -0.191 0.000 0.978 557 Q CA 1.422 57.169 55.803 -0.093 0.000 0.844 557 Q CB -0.232 28.503 28.738 -0.005 0.000 0.898 557 Q HN 0.385 nan 8.270 nan 0.000 0.426 558 R N 0.469 120.853 120.500 -0.193 0.000 2.081 558 R HA -0.147 4.195 4.340 0.002 0.000 0.235 558 R C 1.868 177.979 176.300 -0.314 0.000 1.131 558 R CA 1.185 57.161 56.100 -0.207 0.000 0.960 558 R CB 0.182 30.402 30.300 -0.132 0.000 0.856 558 R HN 0.214 nan 8.270 nan 0.000 0.436 559 E N 0.573 120.516 120.200 -0.427 0.000 2.112 559 E HA -0.126 4.225 4.350 0.002 0.000 0.190 559 E C 2.080 178.435 176.600 -0.408 0.000 0.979 559 E CA 0.689 56.827 56.400 -0.437 0.000 0.814 559 E CB -0.098 29.240 29.700 -0.602 0.000 0.762 559 E HN 0.385 nan 8.360 nan 0.000 0.460 560 L N 0.596 121.553 121.223 -0.444 0.000 2.265 560 L HA -0.139 4.202 4.340 0.002 0.000 0.215 560 L C 2.338 178.761 176.870 -0.745 0.000 1.117 560 L CA 0.889 55.428 54.840 -0.502 0.000 0.782 560 L CB -0.400 41.347 42.059 -0.520 0.000 0.914 560 L HN 0.051 nan 8.230 nan 0.000 0.441 561 A N -0.423 121.845 122.820 -0.919 0.000 2.016 561 A HA -0.120 4.201 4.320 0.002 0.000 0.217 561 A C 2.246 179.440 177.584 -0.650 0.000 1.162 561 A CA 1.833 53.037 52.037 -1.389 0.000 0.662 561 A CB -0.404 18.013 19.000 -0.972 0.000 0.812 561 A HN 0.490 nan 8.150 nan 0.000 0.450 562 T N -4.510 109.801 114.554 -0.405 0.000 2.955 562 T HA 0.216 4.568 4.350 0.002 0.000 0.251 562 T C 0.803 175.400 174.700 -0.171 0.000 1.002 562 T CA 0.464 62.429 62.100 -0.224 0.000 0.970 562 T CB -0.179 68.588 68.868 -0.169 0.000 1.091 562 T HN 0.099 nan 8.240 nan 0.000 0.495 563 S N 4.155 119.735 115.700 -0.200 0.000 2.572 563 S HA 0.358 4.829 4.470 0.002 0.000 0.279 563 S C -2.063 172.479 174.600 -0.097 0.000 1.341 563 S CA -0.856 57.261 58.200 -0.139 0.000 1.043 563 S CB 0.535 63.643 63.200 -0.153 0.000 0.887 563 S HN 0.424 nan 8.310 nan 0.000 0.516 564 P HA 0.138 nan 4.420 nan 0.000 0.271 564 P C 0.499 177.785 177.300 -0.025 0.000 1.244 564 P CA -0.265 62.814 63.100 -0.035 0.000 0.793 564 P CB 0.429 32.114 31.700 -0.025 0.000 0.984 565 A N 1.262 124.075 122.820 -0.012 0.000 1.948 565 A HA -0.183 4.138 4.320 0.002 0.000 0.220 565 A C 2.375 179.967 177.584 0.013 0.000 1.177 565 A CA 2.280 54.317 52.037 -0.001 0.000 0.636 565 A CB -1.665 17.334 19.000 -0.003 0.000 0.815 565 A HN 0.578 nan 8.150 nan 0.000 0.449 566 S N -0.488 115.216 115.700 0.008 0.000 2.355 566 S HA -0.149 4.323 4.470 0.002 0.000 0.222 566 S C 1.839 176.458 174.600 0.033 0.000 1.031 566 S CA 1.440 59.649 58.200 0.016 0.000 0.993 566 S CB -0.299 62.902 63.200 0.002 0.000 0.859 566 S HN 0.718 nan 8.310 nan 0.000 0.453 567 E N 0.888 121.100 120.200 0.021 0.000 2.150 567 E HA -0.084 4.268 4.350 0.002 0.000 0.193 567 E C 2.032 178.671 176.600 0.064 0.000 0.985 567 E CA 0.725 57.143 56.400 0.030 0.000 0.814 567 E CB -0.028 29.668 29.700 -0.006 0.000 0.752 567 E HN 0.428 nan 8.360 nan 0.000 0.466 568 K N 0.793 121.229 120.400 0.060 0.000 2.103 568 K HA -0.113 4.208 4.320 0.002 0.000 0.204 568 K C 1.983 178.746 176.600 0.272 0.000 1.052 568 K CA 0.923 57.293 56.287 0.139 0.000 0.945 568 K CB 0.028 32.567 32.500 0.065 0.000 0.722 568 K HN 0.105 nan 8.250 nan 0.000 0.443 569 E N 0.504 120.805 120.200 0.168 0.000 2.150 569 E HA -0.139 4.212 4.350 0.002 0.000 0.193 569 E C 1.961 178.684 176.600 0.205 0.000 0.985 569 E CA 0.824 57.325 56.400 0.169 0.000 0.814 569 E CB 0.088 29.841 29.700 0.087 0.000 0.752 569 E HN 0.016 nan 8.360 nan 0.000 0.466 570 V N 1.437 121.459 119.914 0.180 0.000 2.358 570 V HA -0.226 3.896 4.120 0.002 0.000 0.246 570 V C 2.104 178.326 176.094 0.213 0.000 1.047 570 V CA 1.111 63.536 62.300 0.208 0.000 1.035 570 V CB -0.235 31.706 31.823 0.198 0.000 0.658 570 V HN 0.283 nan 8.190 nan 0.000 0.452 571 I N -0.766 119.935 120.570 0.218 0.000 2.233 571 I HA -0.183 3.988 4.170 0.002 0.000 0.243 571 I C 2.296 178.487 176.117 0.124 0.000 1.093 571 I CA 1.669 63.085 61.300 0.194 0.000 1.380 571 I CB -1.262 36.915 38.000 0.295 0.000 1.067 571 I HN 0.327 nan 8.210 nan 0.000 0.413 572 F N 2.784 122.736 119.950 0.005 0.000 2.069 572 F HA -0.257 4.271 4.527 0.002 0.000 0.298 572 F C 2.307 177.973 175.800 -0.224 0.000 1.113 572 F CA 1.792 59.579 58.000 -0.355 0.000 1.214 572 F CB -0.332 38.416 39.000 -0.419 0.000 0.978 572 F HN 0.134 nan 8.300 nan 0.000 0.474 573 N N 0.398 119.139 118.700 0.067 0.000 2.519 573 N HA -0.173 4.568 4.740 0.002 0.000 0.186 573 N C 1.719 177.157 175.510 -0.120 0.000 1.062 573 N CA 1.132 54.177 53.050 -0.008 0.000 0.910 573 N CB -0.398 38.154 38.487 0.108 0.000 0.958 573 N HN 0.606 nan 8.380 nan 0.000 0.445 574 E N 0.721 120.838 120.200 -0.138 0.000 2.075 574 E HA 0.000 4.352 4.350 0.002 0.000 0.190 574 E C 1.575 178.038 176.600 -0.227 0.000 0.969 574 E CA 0.334 56.623 56.400 -0.185 0.000 0.815 574 E CB 0.196 29.764 29.700 -0.220 0.000 0.776 574 E HN 0.423 nan 8.360 nan 0.000 0.457 575 I N -0.742 119.663 120.570 -0.274 0.000 3.861 575 I HA 0.161 4.332 4.170 0.002 0.000 0.329 575 I C 1.877 177.742 176.117 -0.421 0.000 1.321 575 I CA -0.213 60.922 61.300 -0.274 0.000 1.126 575 I CB 0.001 37.892 38.000 -0.181 0.000 1.018 575 I HN -0.063 nan 8.210 nan 0.000 0.407 576 R N 0.296 120.435 120.500 -0.601 0.000 2.148 576 R HA -0.092 4.250 4.340 0.002 0.000 0.227 576 R C 0.840 176.911 176.300 -0.382 0.000 1.103 576 R CA 1.506 57.165 56.100 -0.735 0.000 0.983 576 R CB -0.694 29.084 30.300 -0.869 0.000 0.874 576 R HN 0.315 nan 8.270 nan 0.000 0.451 577 D N 1.102 121.346 120.400 -0.261 0.000 2.277 577 D HA -0.060 4.582 4.640 0.002 0.000 0.208 577 D C 0.204 176.431 176.300 -0.123 0.000 0.962 577 D CA 0.926 54.830 54.000 -0.161 0.000 0.865 577 D CB -0.002 40.725 40.800 -0.122 0.000 0.939 577 D HN 0.300 nan 8.370 nan 0.000 0.510 578 D N 0.051 120.372 120.400 -0.132 0.000 2.738 578 D HA 0.235 4.876 4.640 0.002 0.000 0.246 578 D C 1.230 177.492 176.300 -0.063 0.000 1.270 578 D CA -0.102 53.852 54.000 -0.077 0.000 0.833 578 D CB 0.804 41.567 40.800 -0.061 0.000 1.040 578 D HN -0.008 nan 8.370 nan 0.000 0.487 579 A N 0.518 123.286 122.820 -0.086 0.000 1.929 579 A HA -0.083 4.238 4.320 0.002 0.000 0.216 579 A C 2.040 179.677 177.584 0.089 0.000 1.176 579 A CA 0.600 52.613 52.037 -0.041 0.000 0.628 579 A CB -0.111 18.815 19.000 -0.123 0.000 0.816 579 A HN 0.179 nan 8.150 nan 0.000 0.444 580 I N 0.061 120.688 120.570 0.095 0.000 2.252 580 I HA -0.199 3.972 4.170 0.002 0.000 0.245 580 I C 2.405 178.571 176.117 0.082 0.000 1.102 580 I CA 1.742 63.127 61.300 0.142 0.000 1.385 580 I CB -1.377 36.691 38.000 0.114 0.000 1.064 580 I HN 0.566 nan 8.210 nan 0.000 0.414 581 E N 1.309 121.535 120.200 0.045 0.000 2.106 581 E HA -0.179 4.172 4.350 0.002 0.000 0.192 581 E C 2.421 179.040 176.600 0.031 0.000 0.984 581 E CA 0.863 57.280 56.400 0.029 0.000 0.806 581 E CB 0.084 29.792 29.700 0.013 0.000 0.750 581 E HN 0.443 nan 8.360 nan 0.000 0.458 582 L N 0.342 121.589 121.223 0.040 0.000 2.156 582 L HA -0.092 4.249 4.340 0.002 0.000 0.208 582 L C 2.564 179.468 176.870 0.057 0.000 1.095 582 L CA 0.623 55.492 54.840 0.048 0.000 0.770 582 L CB -0.111 41.983 42.059 0.059 0.000 0.914 582 L HN 0.087 nan 8.230 nan 0.000 0.439 583 S N 0.181 115.935 115.700 0.090 0.000 2.370 583 S HA -0.147 4.324 4.470 0.002 0.000 0.226 583 S C 1.617 176.243 174.600 0.042 0.000 1.033 583 S CA 1.286 59.540 58.200 0.090 0.000 1.011 583 S CB -0.302 62.973 63.200 0.124 0.000 0.852 583 S HN 0.484 nan 8.310 nan 0.000 0.457 584 N N 1.295 120.020 118.700 0.042 0.000 2.457 584 N HA -0.000 4.741 4.740 0.002 0.000 0.180 584 N C 0.341 175.874 175.510 0.038 0.000 1.050 584 N CA 0.412 53.499 53.050 0.062 0.000 0.906 584 N CB -0.222 38.292 38.487 0.045 0.000 0.968 584 N HN 0.453 nan 8.380 nan 0.000 0.445 585 D N 0.441 120.803 120.400 -0.064 0.000 2.372 585 D HA 0.021 4.662 4.640 0.002 0.000 0.243 585 D C 1.401 177.358 176.300 -0.572 0.000 1.121 585 D CA -0.187 53.690 54.000 -0.204 0.000 0.898 585 D CB 2.034 42.783 40.800 -0.085 0.000 1.202 585 D HN -0.237 nan 8.370 nan 0.000 0.428 586 V N 3.520 122.909 119.914 -0.876 0.000 2.407 586 V HA -0.217 3.904 4.120 0.002 0.000 0.248 586 V C 1.613 177.146 176.094 -0.935 0.000 1.055 586 V CA 1.567 62.984 62.300 -1.471 0.000 1.049 586 V CB -0.544 30.475 31.823 -1.340 0.000 0.662 586 V HN 0.542 nan 8.190 nan 0.000 0.455 587 F N -0.019 119.852 119.950 -0.132 0.000 2.712 587 F HA 0.370 4.898 4.527 0.002 0.000 0.297 587 F C 2.280 178.183 175.800 0.170 0.000 1.114 587 F CA 0.570 58.639 58.000 0.115 0.000 1.305 587 F CB -0.319 38.706 39.000 0.041 0.000 1.086 587 F HN 0.129 nan 8.300 nan 0.000 0.599 588 G N 0.916 109.821 108.800 0.174 0.000 2.572 588 G HA2 -0.233 3.729 3.960 0.002 0.000 0.216 588 G HA3 -0.233 3.729 3.960 0.002 0.000 0.216 588 G C 1.221 176.194 174.900 0.122 0.000 1.133 588 G CA 0.905 46.100 45.100 0.158 0.000 0.791 588 G HN 0.517 nan 8.290 nan 0.000 0.538 589 N N -0.749 117.947 118.700 -0.006 0.000 2.244 589 N HA -0.144 4.598 4.740 0.002 0.000 0.183 589 N C 1.714 177.210 175.510 -0.023 0.000 1.016 589 N CA 0.976 53.990 53.050 -0.060 0.000 0.866 589 N CB -0.558 37.817 38.487 -0.187 0.000 0.980 589 N HN 0.406 nan 8.380 nan 0.000 0.430 590 Y N 0.448 120.824 120.300 0.127 0.000 2.242 590 Y HA -0.048 4.504 4.550 0.002 0.000 0.291 590 Y C 2.371 178.366 175.900 0.159 0.000 1.137 590 Y CA 0.705 58.888 58.100 0.138 0.000 1.181 590 Y CB -0.227 38.307 38.460 0.124 0.000 0.989 590 Y HN -0.014 nan 8.280 nan 0.000 0.527 591 V N -0.027 120.080 119.914 0.321 0.000 2.427 591 V HA -0.260 3.861 4.120 0.002 0.000 0.248 591 V C 2.115 178.433 176.094 0.373 0.000 1.051 591 V CA 1.223 63.696 62.300 0.288 0.000 1.048 591 V CB -0.490 31.505 31.823 0.287 0.000 0.666 591 V HN 0.374 nan 8.190 nan 0.000 0.456 592 I N -0.098 120.677 120.570 0.341 0.000 2.315 592 I HA -0.204 3.967 4.170 0.002 0.000 0.248 592 I C 2.523 178.900 176.117 0.434 0.000 1.117 592 I CA 1.394 62.922 61.300 0.381 0.000 1.404 592 I CB -1.308 36.887 38.000 0.325 0.000 1.071 592 I HN 0.425 nan 8.210 nan 0.000 0.419 593 Q N 0.707 120.728 119.800 0.368 0.000 2.084 593 Q HA -0.175 4.167 4.340 0.002 0.000 0.202 593 Q C 2.084 178.252 176.000 0.281 0.000 0.978 593 Q CA 1.172 57.192 55.803 0.361 0.000 0.844 593 Q CB -0.020 28.860 28.738 0.238 0.000 0.898 593 Q HN 0.356 nan 8.270 nan 0.000 0.426 594 K N -0.051 120.484 120.400 0.225 0.000 2.283 594 K HA -0.076 4.245 4.320 0.002 0.000 0.202 594 K C 1.472 178.092 176.600 0.034 0.000 1.048 594 K CA 0.868 57.242 56.287 0.144 0.000 0.948 594 K CB -0.056 32.489 32.500 0.075 0.000 0.742 594 K HN 0.227 nan 8.250 nan 0.000 0.458 595 F N -0.833 119.165 119.950 0.081 0.000 2.780 595 F HA 0.028 4.556 4.527 0.002 0.000 0.299 595 F C 1.585 177.257 175.800 -0.214 0.000 1.146 595 F CA 0.420 58.392 58.000 -0.046 0.000 1.428 595 F CB 0.005 38.990 39.000 -0.025 0.000 1.115 595 F HN -0.077 nan 8.300 nan 0.000 0.583 596 F N -0.495 119.497 119.950 0.069 0.000 2.374 596 F HA -0.010 4.519 4.527 0.002 0.000 0.291 596 F C 2.380 177.896 175.800 -0.473 0.000 1.084 596 F CA 0.664 58.616 58.000 -0.079 0.000 1.413 596 F CB -0.104 38.900 39.000 0.007 0.000 1.099 596 F HN -0.114 nan 8.300 nan 0.000 0.534 597 E N -0.342 119.562 120.200 -0.492 0.000 2.122 597 E HA -0.098 4.254 4.350 0.002 0.000 0.190 597 E C 1.206 177.303 176.600 -0.838 0.000 0.977 597 E CA 1.219 56.983 56.400 -1.059 0.000 0.820 597 E CB 0.049 29.221 29.700 -0.880 0.000 0.770 597 E HN 0.404 nan 8.360 nan 0.000 0.462 598 F N -0.408 119.408 119.950 -0.224 0.000 2.767 598 F HA 0.338 4.867 4.527 0.002 0.000 0.323 598 F C 1.138 176.851 175.800 -0.146 0.000 1.091 598 F CA -0.195 57.701 58.000 -0.173 0.000 1.192 598 F CB 0.834 39.711 39.000 -0.205 0.000 1.056 598 F HN -0.036 nan 8.300 nan 0.000 0.571 599 G N 0.507 109.315 108.800 0.014 0.000 2.651 599 G HA2 0.345 4.306 3.960 0.002 0.000 0.260 599 G HA3 0.345 4.306 3.960 0.002 0.000 0.260 599 G C 0.102 174.984 174.900 -0.030 0.000 1.216 599 G CA -0.140 44.975 45.100 0.025 0.000 0.913 599 G HN 0.198 nan 8.290 nan 0.000 0.535 600 S N -0.904 114.748 115.700 -0.079 0.000 2.645 600 S HA 0.242 4.713 4.470 0.002 0.000 0.266 600 S C 1.372 175.916 174.600 -0.093 0.000 1.258 600 S CA -0.250 57.902 58.200 -0.080 0.000 0.990 600 S CB 1.654 64.795 63.200 -0.099 0.000 0.967 600 S HN 0.657 nan 8.310 nan 0.000 0.556 601 K N -0.227 120.140 120.400 -0.055 0.000 2.097 601 K HA -0.078 4.243 4.320 0.002 0.000 0.206 601 K C 1.694 178.252 176.600 -0.069 0.000 1.049 601 K CA 1.558 57.823 56.287 -0.036 0.000 0.933 601 K CB -0.512 31.980 32.500 -0.012 0.000 0.717 601 K HN 0.699 nan 8.250 nan 0.000 0.442 602 I N 1.162 121.672 120.570 -0.100 0.000 2.315 602 I HA -0.233 3.939 4.170 0.002 0.000 0.248 602 I C 2.290 178.288 176.117 -0.199 0.000 1.117 602 I CA 1.242 62.474 61.300 -0.114 0.000 1.404 602 I CB -0.253 37.688 38.000 -0.099 0.000 1.071 602 I HN 0.157 nan 8.210 nan 0.000 0.419 603 Q N 0.514 120.102 119.800 -0.354 0.000 2.083 603 Q HA -0.156 4.186 4.340 0.002 0.000 0.198 603 Q C 2.211 177.960 176.000 -0.419 0.000 0.969 603 Q CA 1.163 56.543 55.803 -0.705 0.000 0.838 603 Q CB -0.145 27.951 28.738 -1.071 0.000 0.900 603 Q HN 0.453 nan 8.270 nan 0.000 0.436 604 K N 0.520 120.758 120.400 -0.271 0.000 2.097 604 K HA -0.116 4.205 4.320 0.002 0.000 0.206 604 K C 1.717 178.282 176.600 -0.058 0.000 1.049 604 K CA 1.134 57.312 56.287 -0.181 0.000 0.933 604 K CB -0.042 32.465 32.500 0.013 0.000 0.717 604 K HN 0.133 nan 8.250 nan 0.000 0.442 605 N N 0.153 118.825 118.700 -0.046 0.000 2.244 605 N HA -0.089 4.652 4.740 0.002 0.000 0.183 605 N C 1.570 177.060 175.510 -0.034 0.000 1.016 605 N CA 1.265 54.307 53.050 -0.012 0.000 0.866 605 N CB -0.356 38.123 38.487 -0.013 0.000 0.980 605 N HN 0.147 nan 8.380 nan 0.000 0.430 606 T N 1.088 115.613 114.554 -0.050 0.000 2.812 606 T HA 0.069 4.420 4.350 0.002 0.000 0.264 606 T C 2.092 176.735 174.700 -0.096 0.000 1.042 606 T CA 0.524 62.614 62.100 -0.017 0.000 1.140 606 T CB -0.124 68.814 68.868 0.117 0.000 0.870 606 T HN 0.118 nan 8.240 nan 0.000 0.445 607 L N 0.721 121.846 121.223 -0.163 0.000 2.093 607 L HA -0.044 4.297 4.340 0.002 0.000 0.208 607 L C 2.651 179.154 176.870 -0.612 0.000 1.085 607 L CA 0.714 55.297 54.840 -0.430 0.000 0.755 607 L CB -0.672 41.093 42.059 -0.490 0.000 0.904 607 L HN 0.116 nan 8.230 nan 0.000 0.435 608 V N -0.179 119.608 119.914 -0.213 0.000 2.343 608 V HA -0.285 3.836 4.120 0.002 0.000 0.247 608 V C 1.952 178.018 176.094 -0.046 0.000 1.051 608 V CA 1.883 64.161 62.300 -0.038 0.000 1.036 608 V CB -0.514 31.382 31.823 0.121 0.000 0.654 608 V HN 0.422 nan 8.190 nan 0.000 0.451 609 D N -0.508 119.854 120.400 -0.063 0.000 2.263 609 D HA -0.149 4.493 4.640 0.002 0.000 0.208 609 D C 2.290 178.571 176.300 -0.032 0.000 0.971 609 D CA 0.932 54.916 54.000 -0.026 0.000 0.867 609 D CB -0.132 40.653 40.800 -0.025 0.000 0.929 609 D HN 0.529 nan 8.370 nan 0.000 0.492 610 Q N -1.005 118.726 119.800 -0.114 0.000 2.269 610 Q HA -0.002 4.340 4.340 0.002 0.000 0.201 610 Q C 1.282 177.351 176.000 0.113 0.000 0.946 610 Q CA 0.413 56.179 55.803 -0.062 0.000 0.877 610 Q CB 0.120 28.768 28.738 -0.150 0.000 0.963 610 Q HN 0.261 nan 8.270 nan 0.000 0.472 611 F N 1.480 121.464 119.950 0.056 0.000 2.456 611 F HA 0.061 4.589 4.527 0.003 0.000 0.298 611 F C 0.668 176.484 175.800 0.027 0.000 1.104 611 F CA 0.309 58.339 58.000 0.049 0.000 1.435 611 F CB -0.240 38.805 39.000 0.075 0.000 1.078 611 F HN -0.184 nan 8.300 nan 0.000 0.546 612 K N 0.327 120.844 120.400 0.195 0.000 2.436 612 K HA 0.298 4.620 4.320 0.002 0.000 0.282 612 K C 1.181 177.825 176.600 0.074 0.000 1.044 612 K CA 0.822 57.174 56.287 0.108 0.000 1.028 612 K CB -0.162 32.379 32.500 0.068 0.000 0.919 612 K HN 0.340 nan 8.250 nan 0.000 0.474 613 G N 2.881 111.711 108.800 0.049 0.000 2.175 613 G HA2 -0.224 3.738 3.960 0.002 0.000 0.244 613 G HA3 -0.224 3.738 3.960 0.002 0.000 0.244 613 G C 0.224 175.139 174.900 0.025 0.000 0.982 613 G CA -0.184 44.931 45.100 0.025 0.000 0.641 613 G HN 0.695 nan 8.290 nan 0.000 0.527 614 N N -0.449 118.276 118.700 0.043 0.000 2.184 614 N HA 0.207 4.948 4.740 0.002 0.000 0.234 614 N C 1.867 177.368 175.510 -0.015 0.000 1.282 614 N CA -0.222 52.845 53.050 0.028 0.000 0.877 614 N CB 0.064 38.594 38.487 0.072 0.000 1.184 614 N HN 0.195 nan 8.380 nan 0.000 0.510 615 M N 0.868 120.457 119.600 -0.018 0.000 2.159 615 M HA -0.049 4.432 4.480 0.002 0.000 0.263 615 M C 2.032 178.287 176.300 -0.073 0.000 1.063 615 M CA 1.344 56.608 55.300 -0.059 0.000 1.110 615 M CB -0.383 32.194 32.600 -0.038 0.000 1.374 615 M HN 0.118 nan 8.290 nan 0.000 0.411 616 K N -0.132 120.234 120.400 -0.057 0.000 2.057 616 K HA -0.198 4.124 4.320 0.002 0.000 0.206 616 K C 2.039 178.600 176.600 -0.066 0.000 1.050 616 K CA 1.308 57.558 56.287 -0.062 0.000 0.935 616 K CB -0.036 32.432 32.500 -0.054 0.000 0.715 616 K HN 0.324 nan 8.250 nan 0.000 0.439 617 Q N 0.461 120.227 119.800 -0.057 0.000 2.079 617 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 617 Q C 2.081 178.036 176.000 -0.075 0.000 0.974 617 Q CA 1.315 57.085 55.803 -0.055 0.000 0.840 617 Q CB 0.034 28.751 28.738 -0.036 0.000 0.898 617 Q HN 0.331 nan 8.270 nan 0.000 0.430 618 L N -0.091 121.072 121.223 -0.100 0.000 2.156 618 L HA -0.102 4.239 4.340 0.002 0.000 0.208 618 L C 2.364 179.145 176.870 -0.148 0.000 1.095 618 L CA 0.808 55.562 54.840 -0.143 0.000 0.770 618 L CB -0.118 41.794 42.059 -0.246 0.000 0.914 618 L HN 0.109 nan 8.230 nan 0.000 0.439 619 S N -0.180 115.438 115.700 -0.136 0.000 2.453 619 S HA -0.005 4.466 4.470 0.002 0.000 0.231 619 S C 1.844 176.374 174.600 -0.117 0.000 1.005 619 S CA 0.868 58.991 58.200 -0.127 0.000 0.949 619 S CB -0.060 63.075 63.200 -0.109 0.000 0.774 619 S HN 0.315 nan 8.310 nan 0.000 0.510 620 L N 0.465 121.624 121.223 -0.106 0.000 2.416 620 L HA 0.148 4.489 4.340 0.002 0.000 0.216 620 L C 1.346 178.149 176.870 -0.113 0.000 1.098 620 L CA 0.286 55.064 54.840 -0.103 0.000 0.840 620 L CB -0.101 41.908 42.059 -0.084 0.000 0.981 620 L HN 0.233 nan 8.230 nan 0.000 0.462 621 Q N 0.952 120.686 119.800 -0.109 0.000 2.352 621 Q HA -0.054 4.287 4.340 0.002 0.000 0.260 621 Q C 0.960 176.861 176.000 -0.166 0.000 0.976 621 Q CA 0.223 55.960 55.803 -0.109 0.000 0.881 621 Q CB 1.570 30.267 28.738 -0.070 0.000 1.235 621 Q HN 0.229 nan 8.270 nan 0.000 0.419 622 M N 4.027 123.481 119.600 -0.244 0.000 2.108 622 M HA -0.245 4.237 4.480 0.002 0.000 0.261 622 M C 0.349 176.343 176.300 -0.511 0.000 1.066 622 M CA 1.988 57.020 55.300 -0.447 0.000 1.107 622 M CB 0.073 32.261 32.600 -0.686 0.000 1.356 622 M HN 0.733 nan 8.290 nan 0.000 0.406 623 Y N -1.571 118.647 120.300 -0.136 0.000 2.524 623 Y HA 0.317 4.868 4.550 0.002 0.000 0.270 623 Y C 2.320 178.124 175.900 -0.160 0.000 1.094 623 Y CA 0.325 58.325 58.100 -0.166 0.000 1.276 623 Y CB -0.284 38.072 38.460 -0.174 0.000 1.130 623 Y HN 0.272 nan 8.280 nan 0.000 0.536 624 A N -0.067 122.751 122.820 -0.004 0.000 2.066 624 A HA -0.165 4.156 4.320 0.002 0.000 0.218 624 A C 2.129 179.633 177.584 -0.133 0.000 1.157 624 A CA 1.346 53.343 52.037 -0.068 0.000 0.670 624 A CB -1.372 17.578 19.000 -0.083 0.000 0.804 624 A HN 0.718 nan 8.150 nan 0.000 0.453 625 C N -1.017 118.201 119.300 -0.136 0.000 2.432 625 C HA 0.057 4.518 4.460 0.002 0.000 0.280 625 C C 2.465 177.372 174.990 -0.137 0.000 1.353 625 C CA 0.551 59.480 59.018 -0.149 0.000 1.766 625 C CB -1.162 26.492 27.740 -0.144 0.000 1.924 625 C HN 0.508 nan 8.230 nan 0.000 0.509 626 R N 1.350 121.776 120.500 -0.124 0.000 2.115 626 R HA 0.018 4.360 4.340 0.002 0.000 0.226 626 R C 2.290 178.543 176.300 -0.078 0.000 1.100 626 R CA 1.280 57.316 56.100 -0.105 0.000 0.980 626 R CB -0.927 29.305 30.300 -0.114 0.000 0.875 626 R HN 0.583 nan 8.270 nan 0.000 0.445 627 V N 1.679 121.548 119.914 -0.074 0.000 2.358 627 V HA -0.194 3.927 4.120 0.002 0.000 0.246 627 V C 2.456 178.471 176.094 -0.130 0.000 1.047 627 V CA 1.303 63.590 62.300 -0.022 0.000 1.035 627 V CB -0.398 31.457 31.823 0.052 0.000 0.658 627 V HN 0.123 nan 8.190 nan 0.000 0.452 628 I N 0.076 120.515 120.570 -0.218 0.000 2.226 628 I HA -0.258 3.913 4.170 0.002 0.000 0.245 628 I C 2.577 178.581 176.117 -0.188 0.000 1.100 628 I CA 1.671 62.815 61.300 -0.260 0.000 1.374 628 I CB -1.237 36.609 38.000 -0.256 0.000 1.057 628 I HN 0.449 nan 8.210 nan 0.000 0.413 629 Q N 0.357 120.074 119.800 -0.138 0.000 2.119 629 Q HA -0.235 4.106 4.340 0.002 0.000 0.201 629 Q C 2.183 178.129 176.000 -0.089 0.000 0.972 629 Q CA 1.488 57.230 55.803 -0.102 0.000 0.847 629 Q CB -0.092 28.602 28.738 -0.073 0.000 0.903 629 Q HN 0.233 nan 8.270 nan 0.000 0.433 630 K N 0.538 120.895 120.400 -0.073 0.000 2.217 630 K HA -0.028 4.293 4.320 0.002 0.000 0.202 630 K C 1.697 178.245 176.600 -0.086 0.000 1.051 630 K CA 1.030 57.323 56.287 0.010 0.000 0.952 630 K CB -0.146 32.403 32.500 0.082 0.000 0.736 630 K HN 0.191 nan 8.250 nan 0.000 0.453 631 A N 0.415 122.999 122.820 -0.394 0.000 1.897 631 A HA -0.045 4.276 4.320 0.002 0.000 0.215 631 A C 2.042 179.438 177.584 -0.314 0.000 1.181 631 A CA 1.141 52.673 52.037 -0.841 0.000 0.620 631 A CB -0.604 17.823 19.000 -0.956 0.000 0.821 631 A HN 0.285 nan 8.150 nan 0.000 0.443 632 L N -0.448 120.660 121.223 -0.191 0.000 2.187 632 L HA -0.208 4.134 4.340 0.002 0.000 0.213 632 L C 2.395 179.200 176.870 -0.108 0.000 1.100 632 L CA 1.419 56.191 54.840 -0.113 0.000 0.765 632 L CB -0.449 41.547 42.059 -0.105 0.000 0.904 632 L HN 0.489 nan 8.230 nan 0.000 0.437 633 E N -1.365 118.756 120.200 -0.132 0.000 2.274 633 E HA -0.157 4.195 4.350 0.002 0.000 0.194 633 E C 1.396 177.763 176.600 -0.388 0.000 0.996 633 E CA 0.978 57.219 56.400 -0.265 0.000 0.840 633 E CB 0.181 29.677 29.700 -0.341 0.000 0.772 633 E HN 0.535 nan 8.360 nan 0.000 0.491 634 Y N -0.148 120.128 120.300 -0.040 0.000 2.581 634 Y HA 0.185 4.736 4.550 0.002 0.000 0.271 634 Y C 1.348 177.285 175.900 0.062 0.000 1.100 634 Y CA -0.540 57.574 58.100 0.025 0.000 1.281 634 Y CB 0.393 38.906 38.460 0.088 0.000 1.237 634 Y HN -0.061 nan 8.280 nan 0.000 0.514 635 I N 0.159 120.841 120.570 0.188 0.000 3.269 635 I HA 0.212 4.384 4.170 0.002 0.000 0.287 635 I C -0.001 176.168 176.117 0.087 0.000 1.152 635 I CA -0.971 60.427 61.300 0.163 0.000 1.263 635 I CB 0.401 38.498 38.000 0.161 0.000 1.439 635 I HN 0.116 nan 8.210 nan 0.000 0.637 636 D N 0.868 121.315 120.400 0.078 0.000 2.329 636 D HA 0.152 4.794 4.640 0.002 0.000 0.246 636 D C 1.103 177.424 176.300 0.035 0.000 1.111 636 D CA -0.207 53.822 54.000 0.049 0.000 0.941 636 D CB 1.364 42.192 40.800 0.047 0.000 1.169 636 D HN 0.683 nan 8.370 nan 0.000 0.441 637 S N 1.317 117.030 115.700 0.023 0.000 2.402 637 S HA -0.277 4.194 4.470 0.002 0.000 0.233 637 S C 1.348 175.962 174.600 0.024 0.000 1.030 637 S CA 0.871 59.081 58.200 0.017 0.000 1.003 637 S CB -0.593 62.615 63.200 0.013 0.000 0.813 637 S HN 0.526 nan 8.310 nan 0.000 0.477 638 N N 1.556 120.274 118.700 0.029 0.000 2.354 638 N HA 0.040 4.781 4.740 0.002 0.000 0.179 638 N C 1.875 177.408 175.510 0.039 0.000 1.021 638 N CA 0.996 54.065 53.050 0.032 0.000 0.887 638 N CB -0.369 38.136 38.487 0.029 0.000 0.974 638 N HN 0.645 nan 8.380 nan 0.000 0.437 639 Q N 0.263 120.090 119.800 0.046 0.000 2.187 639 Q HA 0.113 4.455 4.340 0.002 0.000 0.199 639 Q C 1.875 177.909 176.000 0.055 0.000 0.957 639 Q CA 0.542 56.380 55.803 0.059 0.000 0.857 639 Q CB 0.178 28.963 28.738 0.079 0.000 0.929 639 Q HN 0.304 nan 8.270 nan 0.000 0.453 640 R N 0.318 120.841 120.500 0.039 0.000 2.070 640 R HA -0.147 4.194 4.340 0.002 0.000 0.233 640 R C 2.231 178.550 176.300 0.032 0.000 1.137 640 R CA 1.394 57.508 56.100 0.023 0.000 0.945 640 R CB -0.423 29.877 30.300 0.000 0.000 0.845 640 R HN 0.180 nan 8.270 nan 0.000 0.430 641 I N 1.348 121.942 120.570 0.040 0.000 2.315 641 I HA -0.213 3.959 4.170 0.002 0.000 0.248 641 I C 2.176 178.330 176.117 0.062 0.000 1.117 641 I CA 1.570 62.909 61.300 0.065 0.000 1.404 641 I CB -0.236 37.804 38.000 0.067 0.000 1.071 641 I HN 0.184 nan 8.210 nan 0.000 0.419 642 E N 0.224 120.451 120.200 0.046 0.000 2.118 642 E HA -0.236 4.115 4.350 0.002 0.000 0.195 642 E C 2.199 178.817 176.600 0.030 0.000 0.992 642 E CA 1.602 58.023 56.400 0.035 0.000 0.804 642 E CB -0.174 29.549 29.700 0.039 0.000 0.741 642 E HN 0.594 nan 8.360 nan 0.000 0.458 643 L N -0.165 121.083 121.223 0.042 0.000 2.095 643 L HA -0.102 4.240 4.340 0.002 0.000 0.204 643 L C 2.437 179.316 176.870 0.014 0.000 1.080 643 L CA 0.402 55.265 54.840 0.038 0.000 0.759 643 L CB -0.096 41.999 42.059 0.060 0.000 0.914 643 L HN 0.070 nan 8.230 nan 0.000 0.439 644 V N 0.099 120.032 119.914 0.032 0.000 2.626 644 V HA -0.231 3.891 4.120 0.002 0.000 0.252 644 V C 2.290 178.399 176.094 0.025 0.000 1.067 644 V CA 1.186 63.520 62.300 0.057 0.000 1.081 644 V CB -0.305 31.585 31.823 0.110 0.000 0.686 644 V HN 0.359 nan 8.190 nan 0.000 0.468 645 L N -0.144 121.060 121.223 -0.033 0.000 2.450 645 L HA -0.162 4.179 4.340 0.002 0.000 0.224 645 L C 2.290 178.994 176.870 -0.277 0.000 1.149 645 L CA 1.214 55.903 54.840 -0.251 0.000 0.816 645 L CB -0.427 41.544 42.059 -0.147 0.000 0.932 645 L HN 0.434 nan 8.230 nan 0.000 0.449 646 E N -0.248 119.864 120.200 -0.147 0.000 2.482 646 E HA -0.063 4.288 4.350 0.002 0.000 0.196 646 E C 1.317 177.837 176.600 -0.134 0.000 1.047 646 E CA 0.441 56.768 56.400 -0.121 0.000 0.869 646 E CB 0.181 29.843 29.700 -0.063 0.000 0.836 646 E HN 0.540 nan 8.360 nan 0.000 0.520 647 L N 0.441 121.574 121.223 -0.150 0.000 2.818 647 L HA 0.118 4.460 4.340 0.002 0.000 0.243 647 L C 1.859 178.633 176.870 -0.160 0.000 1.185 647 L CA -0.121 54.656 54.840 -0.105 0.000 0.988 647 L CB 0.243 42.286 42.059 -0.026 0.000 1.292 647 L HN 0.048 nan 8.230 nan 0.000 0.519 648 S N -1.568 113.892 115.700 -0.399 0.000 2.423 648 S HA -0.103 4.368 4.470 0.002 0.000 0.231 648 S C 1.135 175.620 174.600 -0.191 0.000 1.014 648 S CA 0.880 58.721 58.200 -0.599 0.000 0.965 648 S CB -0.075 62.522 63.200 -1.004 0.000 0.785 648 S HN 0.413 nan 8.310 nan 0.000 0.495 649 D N 0.713 121.026 120.400 -0.145 0.000 2.369 649 D HA 0.234 4.875 4.640 0.002 0.000 0.211 649 D C 0.043 176.307 176.300 -0.059 0.000 1.077 649 D CA 0.196 54.147 54.000 -0.081 0.000 0.842 649 D CB 0.600 41.351 40.800 -0.081 0.000 0.947 649 D HN 0.380 nan 8.370 nan 0.000 0.509 650 S N 0.070 115.735 115.700 -0.057 0.000 2.809 650 S HA 0.114 4.585 4.470 0.002 0.000 0.248 650 S C 1.760 176.335 174.600 -0.041 0.000 1.071 650 S CA -0.280 57.889 58.200 -0.052 0.000 1.059 650 S CB 0.997 64.162 63.200 -0.058 0.000 0.923 650 S HN -0.038 nan 8.310 nan 0.000 0.516 651 V N 1.397 121.301 119.914 -0.016 0.000 2.295 651 V HA -0.174 3.947 4.120 0.002 0.000 0.246 651 V C 2.145 178.207 176.094 -0.054 0.000 1.049 651 V CA 1.809 64.107 62.300 -0.002 0.000 1.024 651 V CB -0.615 31.235 31.823 0.044 0.000 0.648 651 V HN 0.524 nan 8.190 nan 0.000 0.447 652 L N -0.450 120.720 121.223 -0.088 0.000 2.093 652 L HA -0.201 4.141 4.340 0.002 0.000 0.208 652 L C 2.684 179.488 176.870 -0.109 0.000 1.085 652 L CA 1.655 56.417 54.840 -0.131 0.000 0.755 652 L CB -0.535 41.400 42.059 -0.207 0.000 0.904 652 L HN 0.392 nan 8.230 nan 0.000 0.435 653 Q N -0.379 119.368 119.800 -0.089 0.000 2.084 653 Q HA -0.228 4.114 4.340 0.002 0.000 0.202 653 Q C 2.343 178.295 176.000 -0.079 0.000 0.978 653 Q CA 1.464 57.221 55.803 -0.077 0.000 0.844 653 Q CB 0.107 28.805 28.738 -0.066 0.000 0.898 653 Q HN 0.419 nan 8.270 nan 0.000 0.426 654 M N -0.123 119.430 119.600 -0.078 0.000 2.156 654 M HA -0.092 4.389 4.480 0.002 0.000 0.264 654 M C 2.174 178.411 176.300 -0.105 0.000 1.067 654 M CA 1.056 56.304 55.300 -0.087 0.000 1.131 654 M CB -0.526 32.031 32.600 -0.071 0.000 1.368 654 M HN 0.286 nan 8.290 nan 0.000 0.416 655 I N 0.209 120.723 120.570 -0.093 0.000 2.226 655 I HA -0.306 3.865 4.170 0.002 0.000 0.245 655 I C 2.157 178.246 176.117 -0.046 0.000 1.100 655 I CA 1.360 62.609 61.300 -0.085 0.000 1.374 655 I CB -0.314 37.640 38.000 -0.078 0.000 1.057 655 I HN 0.288 nan 8.210 nan 0.000 0.413 656 K N 0.049 120.412 120.400 -0.061 0.000 2.366 656 K HA -0.066 4.255 4.320 0.002 0.000 0.198 656 K C 0.395 177.025 176.600 0.050 0.000 1.044 656 K CA 0.263 56.554 56.287 0.006 0.000 0.973 656 K CB -0.178 32.257 32.500 -0.107 0.000 0.767 656 K HN 0.219 nan 8.250 nan 0.000 0.475 657 D N 0.651 120.992 120.400 -0.099 0.000 2.345 657 D HA -0.043 4.599 4.640 0.002 0.000 0.247 657 D C 0.882 176.921 176.300 -0.435 0.000 1.108 657 D CA 0.132 54.028 54.000 -0.173 0.000 0.894 657 D CB 1.233 41.948 40.800 -0.142 0.000 1.203 657 D HN -0.039 nan 8.370 nan 0.000 0.430 658 Q N 2.096 121.652 119.800 -0.408 0.000 2.224 658 Q HA -0.146 4.196 4.340 0.002 0.000 0.203 658 Q C 0.560 176.353 176.000 -0.345 0.000 0.970 658 Q CA 1.193 56.642 55.803 -0.589 0.000 0.865 658 Q CB 0.219 28.835 28.738 -0.203 0.000 0.922 658 Q HN 0.459 nan 8.270 nan 0.000 0.445 659 N N -1.074 117.495 118.700 -0.217 0.000 2.499 659 N HA 0.028 4.769 4.740 0.002 0.000 0.182 659 N C 1.574 177.034 175.510 -0.083 0.000 1.034 659 N CA 1.010 53.987 53.050 -0.121 0.000 0.882 659 N CB -0.264 38.128 38.487 -0.158 0.000 1.125 659 N HN 0.264 nan 8.380 nan 0.000 0.436 660 G N 1.674 110.391 108.800 -0.138 0.000 2.471 660 G HA2 -0.255 3.706 3.960 0.002 0.000 0.219 660 G HA3 -0.255 3.706 3.960 0.002 0.000 0.219 660 G C 1.349 176.169 174.900 -0.133 0.000 1.125 660 G CA 1.037 46.065 45.100 -0.121 0.000 0.775 660 G HN 0.578 nan 8.290 nan 0.000 0.548 661 N N -0.899 117.675 118.700 -0.209 0.000 2.331 661 N HA -0.110 4.631 4.740 0.002 0.000 0.180 661 N C 1.776 177.128 175.510 -0.262 0.000 1.019 661 N CA 1.048 53.944 53.050 -0.255 0.000 0.881 661 N CB -0.502 37.777 38.487 -0.346 0.000 0.972 661 N HN 0.375 nan 8.380 nan 0.000 0.435 662 H N -0.552 118.418 119.070 -0.167 0.000 2.470 662 H HA 0.092 4.650 4.556 0.002 0.000 0.289 662 H C 1.739 176.991 175.328 -0.127 0.000 1.033 662 H CA 1.049 57.016 56.048 -0.135 0.000 1.331 662 H CB 0.394 30.077 29.762 -0.132 0.000 1.414 662 H HN 0.179 nan 8.280 nan 0.000 0.545 663 V N 1.266 121.166 119.914 -0.023 0.000 2.407 663 V HA -0.177 3.944 4.120 0.002 0.000 0.245 663 V C 2.565 178.610 176.094 -0.081 0.000 1.041 663 V CA 0.827 63.089 62.300 -0.063 0.000 1.040 663 V CB -0.219 31.557 31.823 -0.077 0.000 0.671 663 V HN 0.265 nan 8.190 nan 0.000 0.455 664 I N 0.101 120.617 120.570 -0.091 0.000 2.142 664 I HA -0.271 3.900 4.170 0.002 0.000 0.240 664 I C 2.621 178.658 176.117 -0.133 0.000 1.078 664 I CA 1.682 62.922 61.300 -0.099 0.000 1.343 664 I CB -1.392 36.549 38.000 -0.099 0.000 1.046 664 I HN 0.415 nan 8.210 nan 0.000 0.405 665 Q N 0.368 120.081 119.800 -0.145 0.000 2.112 665 Q HA -0.285 4.056 4.340 0.002 0.000 0.206 665 Q C 2.228 178.119 176.000 -0.182 0.000 0.987 665 Q CA 2.040 57.745 55.803 -0.164 0.000 0.858 665 Q CB -0.169 28.479 28.738 -0.150 0.000 0.905 665 Q HN 0.266 nan 8.270 nan 0.000 0.420 666 K N 0.457 120.775 120.400 -0.137 0.000 2.103 666 K HA -0.049 4.272 4.320 0.002 0.000 0.204 666 K C 1.732 178.226 176.600 -0.177 0.000 1.052 666 K CA 1.198 57.400 56.287 -0.142 0.000 0.945 666 K CB -0.285 32.156 32.500 -0.097 0.000 0.722 666 K HN 0.184 nan 8.250 nan 0.000 0.443 667 A N 0.473 123.199 122.820 -0.156 0.000 1.969 667 A HA -0.053 4.268 4.320 0.002 0.000 0.218 667 A C 2.125 179.577 177.584 -0.219 0.000 1.169 667 A CA 1.436 53.385 52.037 -0.146 0.000 0.635 667 A CB -0.579 18.367 19.000 -0.089 0.000 0.810 667 A HN 0.332 nan 8.150 nan 0.000 0.445 668 I N -0.629 119.765 120.570 -0.293 0.000 2.439 668 I HA -0.201 3.970 4.170 0.002 0.000 0.251 668 I C 2.279 177.925 176.117 -0.785 0.000 1.139 668 I CA 1.302 62.346 61.300 -0.426 0.000 1.438 668 I CB -0.306 37.461 38.000 -0.389 0.000 1.085 668 I HN 0.384 nan 8.210 nan 0.000 0.427 669 E N 0.076 119.824 120.200 -0.753 0.000 2.216 669 E HA -0.127 4.224 4.350 0.002 0.000 0.192 669 E C 2.016 178.385 176.600 -0.385 0.000 0.988 669 E CA 1.655 57.536 56.400 -0.866 0.000 0.834 669 E CB 0.102 29.550 29.700 -0.419 0.000 0.772 669 E HN 0.585 nan 8.360 nan 0.000 0.479 670 T N -1.763 112.632 114.554 -0.265 0.000 3.034 670 T HA 0.214 4.565 4.350 0.002 0.000 0.248 670 T C 0.877 175.518 174.700 -0.098 0.000 1.040 670 T CA -0.133 61.883 62.100 -0.139 0.000 1.107 670 T CB 0.180 68.975 68.868 -0.121 0.000 0.932 670 T HN -0.116 nan 8.240 nan 0.000 0.474 671 I N 2.622 123.120 120.570 -0.121 0.000 2.412 671 I HA 0.436 4.607 4.170 0.002 0.000 0.296 671 I C -2.674 173.405 176.117 -0.064 0.000 0.987 671 I CA -3.081 58.175 61.300 -0.073 0.000 1.180 671 I CB 1.775 39.737 38.000 -0.063 0.000 1.340 671 I HN -0.107 nan 8.210 nan 0.000 0.455 672 P HA 0.063 nan 4.420 nan 0.000 0.268 672 P C 0.718 178.006 177.300 -0.020 0.000 1.204 672 P CA -0.137 62.969 63.100 0.011 0.000 0.768 672 P CB 0.773 32.483 31.700 0.017 0.000 0.842 673 I N 3.627 124.197 120.570 -0.000 0.000 2.423 673 I HA -0.260 3.911 4.170 0.002 0.000 0.254 673 I C 1.873 177.956 176.117 -0.055 0.000 1.151 673 I CA 1.533 62.810 61.300 -0.040 0.000 1.421 673 I CB -0.581 37.421 38.000 0.004 0.000 1.079 673 I HN 0.467 nan 8.210 nan 0.000 0.431 674 E N -0.132 120.055 120.200 -0.023 0.000 2.338 674 E HA -0.235 4.117 4.350 0.002 0.000 0.197 674 E C 1.659 178.246 176.600 -0.022 0.000 1.007 674 E CA 1.016 57.406 56.400 -0.017 0.000 0.849 674 E CB -0.360 29.340 29.700 0.001 0.000 0.774 674 E HN 0.472 nan 8.360 nan 0.000 0.506 675 K N 0.425 120.806 120.400 -0.033 0.000 2.374 675 K HA 0.237 4.559 4.320 0.002 0.000 0.196 675 K C 0.236 176.795 176.600 -0.069 0.000 1.023 675 K CA 0.014 56.293 56.287 -0.013 0.000 1.103 675 K CB 0.538 33.044 32.500 0.009 0.000 0.848 675 K HN 0.118 nan 8.250 nan 0.000 0.528 676 L N 1.332 122.429 121.223 -0.211 0.000 2.784 676 L HA 0.248 4.589 4.340 0.002 0.000 0.241 676 L C -2.163 174.375 176.870 -0.553 0.000 1.352 676 L CA -1.249 53.244 54.840 -0.578 0.000 0.911 676 L CB 0.971 42.718 42.059 -0.520 0.000 1.227 676 L HN -0.128 nan 8.230 nan 0.000 0.501 677 P HA -0.086 nan 4.420 nan 0.000 0.231 677 P C 1.324 178.546 177.300 -0.129 0.000 1.168 677 P CA 0.665 63.675 63.100 -0.150 0.000 0.779 677 P CB 0.038 31.733 31.700 -0.008 0.000 0.844 678 F N -2.167 117.776 119.950 -0.011 0.000 2.661 678 F HA 0.185 4.713 4.527 0.002 0.000 0.298 678 F C 1.792 177.579 175.800 -0.022 0.000 1.137 678 F CA 0.131 58.122 58.000 -0.016 0.000 1.454 678 F CB -1.530 37.458 39.000 -0.020 0.000 1.103 678 F HN -0.215 nan 8.300 nan 0.000 0.577 679 I N 0.171 120.560 120.570 -0.301 0.000 2.235 679 I HA -0.172 3.999 4.170 0.002 0.000 0.241 679 I C 2.329 178.406 176.117 -0.066 0.000 1.085 679 I CA 0.978 62.188 61.300 -0.150 0.000 1.378 679 I CB -0.384 37.460 38.000 -0.260 0.000 1.076 679 I HN 0.213 nan 8.210 nan 0.000 0.415 680 L N 0.743 121.918 121.223 -0.081 0.000 2.156 680 L HA -0.135 4.206 4.340 0.002 0.000 0.208 680 L C 2.676 179.552 176.870 0.010 0.000 1.095 680 L CA 1.785 56.609 54.840 -0.027 0.000 0.770 680 L CB -0.425 41.617 42.059 -0.028 0.000 0.914 680 L HN 0.300 nan 8.230 nan 0.000 0.439 681 S N -2.805 112.904 115.700 0.016 0.000 2.453 681 S HA -0.058 4.414 4.470 0.002 0.000 0.231 681 S C 1.742 176.376 174.600 0.057 0.000 1.005 681 S CA 1.029 59.254 58.200 0.042 0.000 0.949 681 S CB -0.411 62.819 63.200 0.050 0.000 0.774 681 S HN 0.395 nan 8.310 nan 0.000 0.510 682 S N 0.653 116.385 115.700 0.054 0.000 2.575 682 S HA 0.371 4.842 4.470 0.002 0.000 0.215 682 S C 0.853 175.466 174.600 0.021 0.000 0.966 682 S CA -0.049 58.174 58.200 0.039 0.000 0.911 682 S CB 0.007 63.229 63.200 0.037 0.000 0.780 682 S HN 0.319 nan 8.310 nan 0.000 0.514 683 L N 1.614 122.870 121.223 0.054 0.000 2.731 683 L HA 0.196 4.538 4.340 0.002 0.000 0.240 683 L C 0.893 177.869 176.870 0.177 0.000 1.120 683 L CA 0.451 55.343 54.840 0.086 0.000 0.913 683 L CB -0.223 41.860 42.059 0.040 0.000 1.213 683 L HN 0.191 nan 8.230 nan 0.000 0.515 684 T N -1.909 112.733 114.554 0.146 0.000 2.817 684 T HA 0.465 4.816 4.350 0.002 0.000 0.295 684 T C 1.258 176.023 174.700 0.108 0.000 0.958 684 T CA 0.229 62.396 62.100 0.112 0.000 1.157 684 T CB 0.864 69.775 68.868 0.071 0.000 0.898 684 T HN 0.436 nan 8.240 nan 0.000 0.536 685 G N 2.561 111.381 108.800 0.033 0.000 2.218 685 G HA2 -0.210 3.752 3.960 0.002 0.000 0.216 685 G HA3 -0.210 3.752 3.960 0.002 0.000 0.216 685 G C 0.515 175.252 174.900 -0.272 0.000 0.994 685 G CA 0.072 45.091 45.100 -0.134 0.000 0.637 685 G HN 0.830 nan 8.290 nan 0.000 0.505 686 H N -0.183 118.911 119.070 0.039 0.000 2.672 686 H HA 0.372 4.929 4.556 0.002 0.000 0.277 686 H C 2.359 177.733 175.328 0.077 0.000 1.074 686 H CA 0.136 56.219 56.048 0.058 0.000 1.173 686 H CB 0.545 30.333 29.762 0.042 0.000 1.558 686 H HN 0.420 nan 8.280 nan 0.000 0.539 687 I N 0.382 121.048 120.570 0.160 0.000 2.394 687 I HA -0.294 3.878 4.170 0.002 0.000 0.251 687 I C 2.415 178.601 176.117 0.115 0.000 1.136 687 I CA 1.263 62.636 61.300 0.122 0.000 1.425 687 I CB -0.205 37.862 38.000 0.112 0.000 1.079 687 I HN 0.169 nan 8.210 nan 0.000 0.425 688 Y N 0.684 120.995 120.300 0.017 0.000 2.263 688 Y HA -0.258 4.293 4.550 0.002 0.000 0.292 688 Y C 2.778 178.671 175.900 -0.011 0.000 1.130 688 Y CA 1.693 59.774 58.100 -0.031 0.000 1.179 688 Y CB -0.471 37.882 38.460 -0.179 0.000 0.998 688 Y HN 0.186 nan 8.280 nan 0.000 0.532 689 H N 0.100 119.103 119.070 -0.112 0.000 2.387 689 H HA -0.126 4.431 4.556 0.002 0.000 0.299 689 H C 1.864 177.102 175.328 -0.149 0.000 1.090 689 H CA 1.912 57.866 56.048 -0.158 0.000 1.332 689 H CB -0.105 29.639 29.762 -0.030 0.000 1.386 689 H HN 0.440 nan 8.280 nan 0.000 0.516 690 L N 0.146 121.267 121.223 -0.171 0.000 2.217 690 L HA -0.081 4.261 4.340 0.002 0.000 0.211 690 L C 2.618 179.395 176.870 -0.154 0.000 1.107 690 L CA 0.674 55.404 54.840 -0.184 0.000 0.783 690 L CB -0.093 41.925 42.059 -0.069 0.000 0.919 690 L HN 0.163 nan 8.230 nan 0.000 0.442 691 S N -0.953 114.647 115.700 -0.167 0.000 2.453 691 S HA -0.105 4.367 4.470 0.002 0.000 0.231 691 S C 1.810 176.310 174.600 -0.166 0.000 1.005 691 S CA 1.523 59.641 58.200 -0.137 0.000 0.949 691 S CB -0.225 62.915 63.200 -0.099 0.000 0.774 691 S HN 0.603 nan 8.310 nan 0.000 0.510 692 T N -1.160 113.226 114.554 -0.279 0.000 3.105 692 T HA 0.150 4.501 4.350 0.002 0.000 0.253 692 T C 0.277 174.913 174.700 -0.106 0.000 1.047 692 T CA -0.319 61.665 62.100 -0.193 0.000 0.944 692 T CB -0.185 68.493 68.868 -0.317 0.000 1.016 692 T HN 0.435 nan 8.240 nan 0.000 0.544 693 H N 0.713 119.571 119.070 -0.352 0.000 2.483 693 H HA 0.419 4.977 4.556 0.003 0.000 0.338 693 H C 1.165 176.001 175.328 -0.821 0.000 1.152 693 H CA -0.167 55.584 56.048 -0.494 0.000 1.264 693 H CB 2.230 31.711 29.762 -0.468 0.000 1.510 693 H HN 0.134 nan 8.280 nan 0.000 0.530 694 S N 2.495 117.080 115.700 -1.858 0.000 2.359 694 S HA -0.182 4.289 4.470 0.002 0.000 0.224 694 S C 1.360 175.236 174.600 -1.206 0.000 1.035 694 S CA 1.506 58.477 58.200 -2.049 0.000 1.018 694 S CB -0.214 61.889 63.200 -1.828 0.000 0.876 694 S HN 0.684 nan 8.310 nan 0.000 0.448 695 Y N 0.210 120.116 120.300 -0.657 0.000 2.479 695 Y HA 0.307 4.859 4.550 0.003 0.000 0.283 695 Y C 2.755 178.561 175.900 -0.156 0.000 1.109 695 Y CA 0.052 57.977 58.100 -0.292 0.000 1.239 695 Y CB -0.666 37.702 38.460 -0.154 0.000 1.108 695 Y HN 0.366 nan 8.280 nan 0.000 0.548 696 G N 0.198 109.080 108.800 0.135 0.000 2.432 696 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 696 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 696 G C 1.631 176.493 174.900 -0.065 0.000 1.135 696 G CA 1.255 46.370 45.100 0.025 0.000 0.767 696 G HN 0.612 nan 8.290 nan 0.000 0.550 697 C N -0.148 119.082 119.300 -0.118 0.000 2.446 697 C HA 0.260 4.721 4.460 0.002 0.000 0.279 697 C C 2.664 177.594 174.990 -0.099 0.000 1.366 697 C CA 0.147 59.111 59.018 -0.089 0.000 1.763 697 C CB -0.698 27.010 27.740 -0.053 0.000 1.929 697 C HN 0.268 nan 8.230 nan 0.000 0.509 698 R N 1.471 121.896 120.500 -0.125 0.000 2.073 698 R HA 0.017 4.358 4.340 0.002 0.000 0.229 698 R C 2.334 178.558 176.300 -0.128 0.000 1.120 698 R CA 1.373 57.393 56.100 -0.133 0.000 0.967 698 R CB -1.021 29.191 30.300 -0.147 0.000 0.862 698 R HN 0.572 nan 8.270 nan 0.000 0.436 699 V N 1.705 121.552 119.914 -0.112 0.000 2.358 699 V HA -0.193 3.929 4.120 0.002 0.000 0.246 699 V C 2.458 178.497 176.094 -0.092 0.000 1.047 699 V CA 1.239 63.476 62.300 -0.105 0.000 1.035 699 V CB -0.421 31.348 31.823 -0.091 0.000 0.658 699 V HN 0.117 nan 8.190 nan 0.000 0.452 700 I N 0.095 120.617 120.570 -0.080 0.000 2.179 700 I HA -0.257 3.914 4.170 0.002 0.000 0.242 700 I C 2.619 178.672 176.117 -0.107 0.000 1.088 700 I CA 1.618 62.881 61.300 -0.063 0.000 1.357 700 I CB -1.312 36.666 38.000 -0.037 0.000 1.051 700 I HN 0.435 nan 8.210 nan 0.000 0.409 701 Q N -0.059 119.634 119.800 -0.177 0.000 2.096 701 Q HA -0.199 4.143 4.340 0.002 0.000 0.204 701 Q C 2.374 178.168 176.000 -0.342 0.000 0.982 701 Q CA 1.285 56.853 55.803 -0.391 0.000 0.850 701 Q CB -0.100 28.398 28.738 -0.400 0.000 0.901 701 Q HN 0.390 nan 8.270 nan 0.000 0.422 702 R N 0.379 120.784 120.500 -0.158 0.000 2.092 702 R HA -0.056 4.285 4.340 0.002 0.000 0.231 702 R C 2.229 178.567 176.300 0.064 0.000 1.119 702 R CA 0.899 56.990 56.100 -0.016 0.000 0.970 702 R CB -0.550 29.712 30.300 -0.062 0.000 0.864 702 R HN 0.322 nan 8.270 nan 0.000 0.440 703 L N 0.490 121.707 121.223 -0.010 0.000 2.201 703 L HA -0.095 4.246 4.340 0.002 0.000 0.212 703 L C 2.261 179.163 176.870 0.053 0.000 1.105 703 L CA 0.768 55.619 54.840 0.019 0.000 0.775 703 L CB -0.235 41.816 42.059 -0.015 0.000 0.913 703 L HN 0.102 nan 8.230 nan 0.000 0.440 704 L N -0.876 120.361 121.223 0.024 0.000 2.341 704 L HA -0.112 4.230 4.340 0.002 0.000 0.214 704 L C 2.478 179.432 176.870 0.139 0.000 1.115 704 L CA 0.703 55.597 54.840 0.090 0.000 0.820 704 L CB -0.164 41.975 42.059 0.134 0.000 0.944 704 L HN 0.296 nan 8.230 nan 0.000 0.452 705 E N 0.060 120.318 120.200 0.096 0.000 2.060 705 E HA -0.126 4.225 4.350 0.002 0.000 0.189 705 E C 1.829 178.381 176.600 -0.079 0.000 0.974 705 E CA 1.002 57.441 56.400 0.066 0.000 0.808 705 E CB 0.128 29.838 29.700 0.016 0.000 0.768 705 E HN 0.378 nan 8.360 nan 0.000 0.453 706 F N 0.617 120.565 119.950 -0.004 0.000 2.698 706 F HA 0.265 4.794 4.527 0.002 0.000 0.295 706 F C 1.343 177.135 175.800 -0.013 0.000 1.124 706 F CA 0.340 58.332 58.000 -0.014 0.000 1.426 706 F CB 0.193 39.171 39.000 -0.037 0.000 1.120 706 F HN -0.041 nan 8.300 nan 0.000 0.583 707 G N 0.285 109.173 108.800 0.147 0.000 2.569 707 G HA2 0.334 4.296 3.960 0.002 0.000 0.249 707 G HA3 0.334 4.296 3.960 0.002 0.000 0.249 707 G C 0.175 175.107 174.900 0.054 0.000 1.216 707 G CA -0.150 44.998 45.100 0.080 0.000 0.845 707 G HN 0.243 nan 8.290 nan 0.000 0.568 708 S N -0.401 115.321 115.700 0.038 0.000 2.641 708 S HA 0.226 4.698 4.470 0.002 0.000 0.261 708 S C 1.836 176.453 174.600 0.028 0.000 1.257 708 S CA 0.427 58.644 58.200 0.029 0.000 0.983 708 S CB 1.187 64.400 63.200 0.021 0.000 0.990 708 S HN 0.729 nan 8.310 nan 0.000 0.572 709 S N 0.091 115.805 115.700 0.023 0.000 2.383 709 S HA -0.155 4.316 4.470 0.002 0.000 0.229 709 S C 1.648 176.261 174.600 0.021 0.000 1.030 709 S CA 1.638 59.851 58.200 0.021 0.000 1.002 709 S CB -0.858 62.349 63.200 0.013 0.000 0.829 709 S HN 0.752 nan 8.310 nan 0.000 0.467 710 E N 0.076 120.287 120.200 0.018 0.000 2.208 710 E HA -0.081 4.271 4.350 0.002 0.000 0.193 710 E C 1.439 178.052 176.600 0.022 0.000 0.988 710 E CA 1.033 57.444 56.400 0.018 0.000 0.828 710 E CB -0.058 29.650 29.700 0.014 0.000 0.763 710 E HN 0.546 nan 8.360 nan 0.000 0.478 711 D N 0.746 121.160 120.400 0.023 0.000 2.194 711 D HA -0.088 4.553 4.640 0.002 0.000 0.204 711 D C 1.822 178.144 176.300 0.036 0.000 0.964 711 D CA 0.778 54.792 54.000 0.024 0.000 0.846 711 D CB -0.016 40.797 40.800 0.020 0.000 0.962 711 D HN 0.199 nan 8.370 nan 0.000 0.490 712 Q N 0.541 120.367 119.800 0.042 0.000 2.123 712 Q HA -0.112 4.229 4.340 0.002 0.000 0.199 712 Q C 2.018 178.048 176.000 0.050 0.000 0.966 712 Q CA 0.768 56.604 55.803 0.054 0.000 0.845 712 Q CB 0.079 28.852 28.738 0.059 0.000 0.907 712 Q HN 0.363 nan 8.270 nan 0.000 0.439 713 E N 0.344 120.567 120.200 0.039 0.000 2.038 713 E HA -0.214 4.138 4.350 0.002 0.000 0.195 713 E C 2.026 178.650 176.600 0.042 0.000 1.000 713 E CA 1.343 57.764 56.400 0.036 0.000 0.803 713 E CB -0.069 29.647 29.700 0.026 0.000 0.750 713 E HN 0.147 nan 8.360 nan 0.000 0.448 714 S N -0.440 115.283 115.700 0.040 0.000 2.419 714 S HA -0.085 4.387 4.470 0.002 0.000 0.233 714 S C 1.859 176.493 174.600 0.056 0.000 1.016 714 S CA 0.850 59.076 58.200 0.043 0.000 0.974 714 S CB -0.175 63.046 63.200 0.036 0.000 0.786 714 S HN 0.309 nan 8.310 nan 0.000 0.492 715 I N 0.472 121.078 120.570 0.060 0.000 2.400 715 I HA -0.013 4.158 4.170 0.002 0.000 0.248 715 I C 1.903 178.075 176.117 0.091 0.000 1.109 715 I CA 0.702 62.045 61.300 0.073 0.000 1.425 715 I CB -0.131 37.909 38.000 0.066 0.000 1.094 715 I HN 0.255 nan 8.210 nan 0.000 0.425 716 L N 0.370 121.643 121.223 0.083 0.000 2.240 716 L HA -0.093 4.248 4.340 0.002 0.000 0.211 716 L C 2.113 179.035 176.870 0.086 0.000 1.106 716 L CA 0.643 55.536 54.840 0.089 0.000 0.793 716 L CB -0.627 41.476 42.059 0.074 0.000 0.927 716 L HN 0.269 nan 8.230 nan 0.000 0.446 717 N N 0.638 119.381 118.700 0.072 0.000 2.149 717 N HA -0.186 4.555 4.740 0.002 0.000 0.188 717 N C 1.327 176.893 175.510 0.094 0.000 1.019 717 N CA 1.216 54.305 53.050 0.065 0.000 0.857 717 N CB -0.047 38.470 38.487 0.050 0.000 0.997 717 N HN 0.442 nan 8.380 nan 0.000 0.426 718 E N -0.170 120.103 120.200 0.123 0.000 2.445 718 E HA 0.098 4.449 4.350 0.002 0.000 0.189 718 E C 0.873 177.637 176.600 0.274 0.000 1.069 718 E CA 0.080 56.587 56.400 0.178 0.000 0.871 718 E CB 0.305 30.094 29.700 0.148 0.000 0.991 718 E HN 0.358 nan 8.360 nan 0.000 0.481 719 L N -0.208 121.158 121.223 0.237 0.000 2.993 719 L HA 0.097 4.438 4.340 0.002 0.000 0.264 719 L C 1.759 178.756 176.870 0.211 0.000 1.154 719 L CA 0.014 55.034 54.840 0.300 0.000 0.972 719 L CB 0.233 42.433 42.059 0.236 0.000 1.373 719 L HN -0.031 nan 8.230 nan 0.000 0.564 720 K N -0.868 119.600 120.400 0.112 0.000 2.555 720 K HA -0.000 4.321 4.320 0.002 0.000 0.193 720 K C 0.099 176.664 176.600 -0.059 0.000 1.032 720 K CA 0.902 57.210 56.287 0.035 0.000 1.004 720 K CB 0.060 32.572 32.500 0.020 0.000 0.804 720 K HN 0.093 nan 8.250 nan 0.000 0.496 721 D N -0.252 120.056 120.400 -0.154 0.000 2.449 721 D HA 0.118 4.759 4.640 0.002 0.000 0.210 721 D C -0.444 175.373 176.300 -0.805 0.000 1.094 721 D CA 0.226 53.894 54.000 -0.553 0.000 0.846 721 D CB 0.329 40.629 40.800 -0.833 0.000 1.003 721 D HN 0.247 nan 8.370 nan 0.000 0.504 722 F N -0.048 119.947 119.950 0.076 0.000 2.790 722 F HA 0.324 4.852 4.527 0.002 0.000 0.371 722 F C 1.225 177.156 175.800 0.219 0.000 1.293 722 F CA -0.410 57.709 58.000 0.198 0.000 1.205 722 F CB -0.023 38.977 39.000 0.001 0.000 1.047 722 F HN -0.206 nan 8.300 nan 0.000 0.510 723 I N 1.078 121.755 120.570 0.179 0.000 2.179 723 I HA -0.136 4.036 4.170 0.002 0.000 0.242 723 I C -0.502 175.643 176.117 0.046 0.000 1.088 723 I CA 1.284 62.651 61.300 0.113 0.000 1.357 723 I CB -1.440 36.588 38.000 0.047 0.000 1.051 723 I HN 0.010 nan 8.210 nan 0.000 0.409 724 P HA -0.164 nan 4.420 nan 0.000 0.220 724 P C 1.369 178.586 177.300 -0.138 0.000 1.148 724 P CA 1.611 64.638 63.100 -0.121 0.000 0.803 724 P CB -0.124 31.429 31.700 -0.245 0.000 0.782 725 Y N -1.123 119.262 120.300 0.141 0.000 2.243 725 Y HA -0.057 4.494 4.550 0.002 0.000 0.293 725 Y C 2.319 178.283 175.900 0.106 0.000 1.124 725 Y CA 0.533 58.730 58.100 0.162 0.000 1.159 725 Y CB -1.026 37.610 38.460 0.292 0.000 1.008 725 Y HN -0.181 nan 8.280 nan 0.000 0.527 726 L N -0.276 121.116 121.223 0.283 0.000 2.027 726 L HA -0.225 4.116 4.340 0.002 0.000 0.206 726 L C 2.202 179.055 176.870 -0.029 0.000 1.074 726 L CA 1.321 56.237 54.840 0.128 0.000 0.745 726 L CB -0.627 41.530 42.059 0.163 0.000 0.898 726 L HN 0.242 nan 8.230 nan 0.000 0.433 727 I N -0.484 120.023 120.570 -0.104 0.000 2.248 727 I HA -0.348 3.823 4.170 0.002 0.000 0.248 727 I C 2.148 178.080 176.117 -0.308 0.000 1.107 727 I CA 1.519 62.660 61.300 -0.266 0.000 1.373 727 I CB -0.265 37.440 38.000 -0.492 0.000 1.055 727 I HN 0.414 nan 8.210 nan 0.000 0.418 728 Q N -0.385 119.255 119.800 -0.267 0.000 2.319 728 Q HA 0.033 4.374 4.340 0.002 0.000 0.202 728 Q C 0.186 176.136 176.000 -0.084 0.000 0.896 728 Q CA -0.127 55.489 55.803 -0.312 0.000 0.942 728 Q CB 0.231 28.766 28.738 -0.339 0.000 1.083 728 Q HN 0.384 nan 8.270 nan 0.000 0.510 729 D N 0.482 120.805 120.400 -0.129 0.000 2.344 729 D HA -0.046 4.596 4.640 0.002 0.000 0.244 729 D C 1.069 177.013 176.300 -0.593 0.000 1.134 729 D CA 0.031 53.891 54.000 -0.234 0.000 0.930 729 D CB 1.002 41.720 40.800 -0.137 0.000 1.175 729 D HN 0.069 nan 8.370 nan 0.000 0.437 730 Q N 1.098 120.322 119.800 -0.960 0.000 2.297 730 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 730 Q C 0.763 176.234 176.000 -0.882 0.000 0.962 730 Q CA 1.312 56.198 55.803 -1.528 0.000 0.879 730 Q CB -0.078 27.726 28.738 -1.555 0.000 0.947 730 Q HN 0.658 nan 8.270 nan 0.000 0.462 731 Y N -0.151 119.987 120.300 -0.270 0.000 2.581 731 Y HA 0.356 4.908 4.550 0.003 0.000 0.271 731 Y C 2.495 178.380 175.900 -0.025 0.000 1.100 731 Y CA -0.136 57.924 58.100 -0.065 0.000 1.281 731 Y CB 0.340 38.706 38.460 -0.157 0.000 1.237 731 Y HN 0.215 nan 8.280 nan 0.000 0.514 732 G N 1.150 109.953 108.800 0.004 0.000 2.443 732 G HA2 -0.310 3.652 3.960 0.002 0.000 0.219 732 G HA3 -0.310 3.652 3.960 0.002 0.000 0.219 732 G C 1.201 176.090 174.900 -0.017 0.000 1.131 732 G CA 1.250 46.344 45.100 -0.010 0.000 0.775 732 G HN 0.593 nan 8.290 nan 0.000 0.547 733 N N -0.954 117.675 118.700 -0.119 0.000 2.381 733 N HA -0.097 4.644 4.740 0.002 0.000 0.182 733 N C 1.655 177.067 175.510 -0.163 0.000 1.025 733 N CA 0.895 53.836 53.050 -0.182 0.000 0.888 733 N CB -0.521 37.799 38.487 -0.279 0.000 0.965 733 N HN 0.463 nan 8.380 nan 0.000 0.438 734 Y N -0.064 120.240 120.300 0.007 0.000 2.337 734 Y HA 0.057 4.608 4.550 0.001 0.000 0.293 734 Y C 2.210 178.150 175.900 0.066 0.000 1.123 734 Y CA 0.497 58.621 58.100 0.040 0.000 1.201 734 Y CB 0.147 38.628 38.460 0.035 0.000 1.011 734 Y HN -0.007 nan 8.280 nan 0.000 0.545 735 V N -0.288 119.740 119.914 0.190 0.000 2.453 735 V HA -0.264 3.857 4.120 0.002 0.000 0.247 735 V C 2.104 178.294 176.094 0.160 0.000 1.048 735 V CA 1.108 63.499 62.300 0.152 0.000 1.049 735 V CB -0.461 31.420 31.823 0.096 0.000 0.672 735 V HN 0.346 nan 8.190 nan 0.000 0.457 736 I N 0.120 120.749 120.570 0.097 0.000 2.179 736 I HA -0.236 3.935 4.170 0.002 0.000 0.242 736 I C 2.583 178.746 176.117 0.077 0.000 1.088 736 I CA 1.613 62.953 61.300 0.065 0.000 1.357 736 I CB -1.269 36.731 38.000 -0.001 0.000 1.051 736 I HN 0.421 nan 8.210 nan 0.000 0.409 737 Q N -0.757 119.093 119.800 0.084 0.000 2.226 737 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 737 Q C 2.175 178.251 176.000 0.125 0.000 0.975 737 Q CA 1.455 57.317 55.803 0.099 0.000 0.866 737 Q CB -0.255 28.545 28.738 0.103 0.000 0.915 737 Q HN 0.551 nan 8.270 nan 0.000 0.440 738 Y N 0.112 120.440 120.300 0.048 0.000 2.263 738 Y HA -0.151 4.400 4.550 0.002 0.000 0.292 738 Y C 1.884 177.783 175.900 -0.003 0.000 1.130 738 Y CA 0.891 59.003 58.100 0.021 0.000 1.179 738 Y CB 0.085 38.565 38.460 0.034 0.000 0.998 738 Y HN -0.169 nan 8.280 nan 0.000 0.532 739 V N 0.323 120.245 119.914 0.013 0.000 2.667 739 V HA -0.262 3.859 4.120 0.002 0.000 0.252 739 V C 2.296 178.327 176.094 -0.105 0.000 1.065 739 V CA 1.586 63.844 62.300 -0.071 0.000 1.083 739 V CB -0.617 31.234 31.823 0.046 0.000 0.692 739 V HN 0.416 nan 8.190 nan 0.000 0.468 740 L N 0.442 121.636 121.223 -0.049 0.000 2.141 740 L HA -0.154 4.187 4.340 0.002 0.000 0.209 740 L C 2.358 179.195 176.870 -0.056 0.000 1.094 740 L CA 1.407 56.247 54.840 -0.001 0.000 0.763 740 L CB -0.333 41.772 42.059 0.077 0.000 0.908 740 L HN 0.526 nan 8.230 nan 0.000 0.437 741 Q N -0.792 118.868 119.800 -0.235 0.000 2.228 741 Q HA 0.093 4.434 4.340 0.002 0.000 0.211 741 Q C -0.180 175.549 176.000 -0.452 0.000 0.890 741 Q CA -0.172 55.302 55.803 -0.549 0.000 0.953 741 Q CB 0.270 28.565 28.738 -0.738 0.000 1.053 741 Q HN 0.315 nan 8.270 nan 0.000 0.471 742 Q N 2.255 121.866 119.800 -0.316 0.000 2.230 742 Q HA 0.165 4.506 4.340 0.002 0.000 0.253 742 Q C -0.654 175.269 176.000 -0.128 0.000 0.919 742 Q CA -0.298 55.355 55.803 -0.250 0.000 0.908 742 Q CB 1.547 30.145 28.738 -0.234 0.000 1.245 742 Q HN 0.420 nan 8.270 nan 0.000 0.437 743 D N 0.060 120.409 120.400 -0.085 0.000 2.383 743 D HA 0.008 4.649 4.640 0.002 0.000 0.248 743 D C 0.311 176.634 176.300 0.037 0.000 1.170 743 D CA -0.371 53.624 54.000 -0.008 0.000 0.977 743 D CB 0.686 41.493 40.800 0.012 0.000 1.120 743 D HN 0.305 nan 8.370 nan 0.000 0.481 744 Q N -0.823 119.015 119.800 0.062 0.000 2.466 744 Q HA 0.050 4.392 4.340 0.002 0.000 0.210 744 Q C 0.586 176.625 176.000 0.064 0.000 0.961 744 Q CA -0.040 55.791 55.803 0.047 0.000 0.953 744 Q CB -0.253 28.503 28.738 0.029 0.000 1.011 744 Q HN 0.484 nan 8.270 nan 0.000 0.516 745 F N 0.995 120.924 119.950 -0.034 0.000 2.558 745 F HA -0.080 4.448 4.527 0.002 0.000 0.298 745 F C 1.525 177.306 175.800 -0.032 0.000 1.119 745 F CA 0.508 58.489 58.000 -0.031 0.000 1.451 745 F CB 0.266 39.245 39.000 -0.035 0.000 1.091 745 F HN -0.024 nan 8.300 nan 0.000 0.563 746 T N -0.773 113.852 114.554 0.118 0.000 2.753 746 T HA 0.136 4.488 4.350 0.002 0.000 0.309 746 T C 0.375 175.075 174.700 -0.000 0.000 1.043 746 T CA -0.546 61.589 62.100 0.058 0.000 0.964 746 T CB 0.025 68.912 68.868 0.031 0.000 1.206 746 T HN 0.276 nan 8.240 nan 0.000 0.528 747 N N 0.144 118.846 118.700 0.003 0.000 2.285 747 N HA 0.120 4.862 4.740 0.002 0.000 0.262 747 N C 0.961 176.463 175.510 -0.013 0.000 1.299 747 N CA -0.574 52.471 53.050 -0.010 0.000 0.930 747 N CB 0.334 38.823 38.487 0.003 0.000 1.157 747 N HN 0.847 nan 8.380 nan 0.000 0.532 748 K N -1.691 118.701 120.400 -0.014 0.000 2.217 748 K HA -0.117 4.205 4.320 0.002 0.000 0.202 748 K C 1.390 177.988 176.600 -0.004 0.000 1.051 748 K CA 1.225 57.504 56.287 -0.013 0.000 0.952 748 K CB -0.096 32.396 32.500 -0.014 0.000 0.736 748 K HN 0.582 nan 8.250 nan 0.000 0.453 749 E N 1.200 121.402 120.200 0.004 0.000 2.047 749 E HA -0.070 4.281 4.350 0.002 0.000 0.191 749 E C 2.067 178.676 176.600 0.014 0.000 0.987 749 E CA 1.188 57.595 56.400 0.012 0.000 0.799 749 E CB -0.047 29.665 29.700 0.020 0.000 0.752 749 E HN 0.174 nan 8.360 nan 0.000 0.449 750 M N 0.030 119.638 119.600 0.013 0.000 2.213 750 M HA -0.120 4.362 4.480 0.002 0.000 0.263 750 M C 2.078 178.379 176.300 0.002 0.000 1.062 750 M CA 0.898 56.204 55.300 0.010 0.000 1.105 750 M CB -0.480 32.121 32.600 0.003 0.000 1.385 750 M HN 0.117 nan 8.290 nan 0.000 0.417 751 V N 0.097 120.011 119.914 -0.000 0.000 2.379 751 V HA -0.226 3.896 4.120 0.002 0.000 0.245 751 V C 1.726 177.821 176.094 0.002 0.000 1.044 751 V CA 1.722 64.021 62.300 -0.001 0.000 1.036 751 V CB -0.775 31.044 31.823 -0.006 0.000 0.664 751 V HN 0.294 nan 8.190 nan 0.000 0.453 752 D N 0.196 120.598 120.400 0.003 0.000 2.117 752 D HA -0.095 4.546 4.640 0.002 0.000 0.198 752 D C 2.033 178.339 176.300 0.009 0.000 0.982 752 D CA 1.021 55.024 54.000 0.004 0.000 0.828 752 D CB -0.148 40.654 40.800 0.003 0.000 0.967 752 D HN 0.255 nan 8.370 nan 0.000 0.464 753 I N 0.704 121.283 120.570 0.015 0.000 2.353 753 I HA -0.140 4.031 4.170 0.002 0.000 0.248 753 I C 2.186 178.316 176.117 0.021 0.000 1.119 753 I CA 0.869 62.182 61.300 0.023 0.000 1.417 753 I CB -0.828 37.193 38.000 0.036 0.000 1.078 753 I HN 0.046 nan 8.210 nan 0.000 0.421 754 K N 0.839 121.248 120.400 0.014 0.000 2.063 754 K HA -0.274 4.047 4.320 0.002 0.000 0.208 754 K C 2.197 178.806 176.600 0.015 0.000 1.048 754 K CA 1.722 58.017 56.287 0.013 0.000 0.928 754 K CB 0.021 32.525 32.500 0.005 0.000 0.713 754 K HN 0.114 nan 8.250 nan 0.000 0.442 755 Q N 1.233 121.040 119.800 0.012 0.000 2.084 755 Q HA -0.162 4.180 4.340 0.002 0.000 0.202 755 Q C 1.464 177.471 176.000 0.012 0.000 0.978 755 Q CA 1.905 57.715 55.803 0.011 0.000 0.844 755 Q CB 0.045 28.786 28.738 0.006 0.000 0.898 755 Q HN 0.374 nan 8.270 nan 0.000 0.426 756 E N -0.378 119.829 120.200 0.011 0.000 2.153 756 E HA -0.171 4.181 4.350 0.002 0.000 0.194 756 E C 1.920 178.530 176.600 0.017 0.000 0.988 756 E CA 1.277 57.683 56.400 0.011 0.000 0.811 756 E CB -0.145 29.560 29.700 0.008 0.000 0.746 756 E HN 0.463 nan 8.360 nan 0.000 0.466 757 I N 0.823 121.405 120.570 0.020 0.000 2.202 757 I HA -0.240 3.932 4.170 0.002 0.000 0.242 757 I C 2.180 178.314 176.117 0.029 0.000 1.091 757 I CA 0.556 61.868 61.300 0.020 0.000 1.368 757 I CB -0.148 37.861 38.000 0.016 0.000 1.058 757 I HN 0.125 nan 8.210 nan 0.000 0.410 758 I N 0.926 121.512 120.570 0.027 0.000 2.226 758 I HA -0.265 3.906 4.170 0.002 0.000 0.245 758 I C 2.449 178.587 176.117 0.035 0.000 1.100 758 I CA 1.784 63.103 61.300 0.031 0.000 1.374 758 I CB -1.236 36.779 38.000 0.024 0.000 1.057 758 I HN 0.343 nan 8.210 nan 0.000 0.413 759 E N 0.245 120.460 120.200 0.026 0.000 2.077 759 E HA -0.170 4.181 4.350 0.002 0.000 0.193 759 E C 2.085 178.705 176.600 0.034 0.000 0.989 759 E CA 1.813 58.225 56.400 0.020 0.000 0.800 759 E CB -0.112 29.593 29.700 0.009 0.000 0.746 759 E HN 0.449 nan 8.360 nan 0.000 0.452 760 T N 0.538 115.124 114.554 0.053 0.000 2.821 760 T HA -0.094 4.257 4.350 0.002 0.000 0.267 760 T C 2.039 176.859 174.700 0.199 0.000 1.046 760 T CA 0.813 62.971 62.100 0.096 0.000 1.139 760 T CB -0.036 68.888 68.868 0.095 0.000 0.871 760 T HN -0.020 nan 8.240 nan 0.000 0.454 761 V N 1.525 121.553 119.914 0.191 0.000 2.453 761 V HA -0.043 4.078 4.120 0.002 0.000 0.247 761 V C 2.860 179.031 176.094 0.128 0.000 1.048 761 V CA 1.367 63.828 62.300 0.270 0.000 1.049 761 V CB -1.075 30.844 31.823 0.159 0.000 0.672 761 V HN 0.494 nan 8.190 nan 0.000 0.457 762 A N 0.635 123.493 122.820 0.064 0.000 1.933 762 A HA -0.221 4.101 4.320 0.002 0.000 0.218 762 A C 2.016 179.592 177.584 -0.013 0.000 1.175 762 A CA 1.992 54.041 52.037 0.020 0.000 0.628 762 A CB -0.597 18.411 19.000 0.012 0.000 0.814 762 A HN 0.590 nan 8.150 nan 0.000 0.444 763 N N 0.531 119.217 118.700 -0.022 0.000 2.331 763 N HA -0.058 4.683 4.740 0.002 0.000 0.180 763 N C 0.064 175.494 175.510 -0.134 0.000 1.019 763 N CA 0.943 53.955 53.050 -0.064 0.000 0.881 763 N CB -0.176 38.277 38.487 -0.057 0.000 0.972 763 N HN 0.473 nan 8.380 nan 0.000 0.435 764 N N 0.091 118.664 118.700 -0.212 0.000 2.517 764 N HA 0.120 4.861 4.740 0.002 0.000 0.285 764 N C 0.969 176.291 175.510 -0.313 0.000 1.528 764 N CA -0.021 52.782 53.050 -0.413 0.000 0.892 764 N CB 1.088 39.017 38.487 -0.930 0.000 1.356 764 N HN -0.116 nan 8.380 nan 0.000 0.495 765 V N -0.057 119.794 119.914 -0.104 0.000 2.252 765 V HA -0.248 3.873 4.120 0.002 0.000 0.249 765 V C 2.355 178.446 176.094 -0.005 0.000 1.056 765 V CA 1.730 64.027 62.300 -0.006 0.000 1.022 765 V CB -0.470 31.354 31.823 0.001 0.000 0.641 765 V HN 0.141 nan 8.190 nan 0.000 0.445 766 V N -0.213 119.677 119.914 -0.040 0.000 2.343 766 V HA -0.274 3.847 4.120 0.002 0.000 0.247 766 V C 2.454 178.547 176.094 -0.002 0.000 1.051 766 V CA 2.331 64.621 62.300 -0.016 0.000 1.036 766 V CB -0.631 31.175 31.823 -0.028 0.000 0.654 766 V HN 0.652 nan 8.190 nan 0.000 0.451 767 E N -0.820 119.340 120.200 -0.067 0.000 2.072 767 E HA -0.181 4.171 4.350 0.002 0.000 0.190 767 E C 2.221 178.873 176.600 0.086 0.000 0.982 767 E CA 1.219 57.595 56.400 -0.040 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 0.278 120.591 120.300 0.021 0.000 2.200 768 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 768 Y C 2.788 178.717 175.900 0.048 0.000 1.137 768 Y CA 0.644 58.751 58.100 0.011 0.000 1.163 768 Y CB 0.155 38.598 38.460 -0.029 0.000 0.988 768 Y HN 0.080 nan 8.280 nan 0.000 0.518 769 S N 0.018 115.844 115.700 0.209 0.000 2.419 769 S HA -0.145 4.326 4.470 0.002 0.000 0.233 769 S C 1.543 176.258 174.600 0.191 0.000 1.016 769 S CA 1.105 59.403 58.200 0.163 0.000 0.974 769 S CB -0.197 63.074 63.200 0.118 0.000 0.786 769 S HN 0.381 nan 8.310 nan 0.000 0.492 770 K N 0.257 120.767 120.400 0.183 0.000 2.487 770 K HA 0.064 4.386 4.320 0.002 0.000 0.192 770 K C 0.571 177.299 176.600 0.214 0.000 1.027 770 K CA 0.143 56.563 56.287 0.221 0.000 1.054 770 K CB 0.082 32.670 32.500 0.147 0.000 0.824 770 K HN 0.403 nan 8.250 nan 0.000 0.510 771 H N 1.170 120.241 119.070 0.002 0.000 2.511 771 H HA 0.059 4.618 4.556 0.005 0.000 0.346 771 H C 0.826 175.731 175.328 -0.705 0.000 1.128 771 H CA 0.489 56.411 56.048 -0.210 0.000 1.342 771 H CB 1.548 31.283 29.762 -0.045 0.000 1.470 771 H HN -0.109 nan 8.280 nan 0.000 0.546 772 K N 2.989 122.577 120.400 -1.353 0.000 2.025 772 K HA -0.099 4.222 4.320 0.002 0.000 0.207 772 K C 1.307 177.376 176.600 -0.885 0.000 1.049 772 K CA 1.458 56.701 56.287 -1.740 0.000 0.933 772 K CB 0.072 31.576 32.500 -1.660 0.000 0.714 772 K HN 0.477 nan 8.250 nan 0.000 0.438 773 F N -0.024 119.858 119.950 -0.114 0.000 2.374 773 F HA 0.178 4.707 4.527 0.004 0.000 0.291 773 F C 2.341 178.055 175.800 -0.143 0.000 1.084 773 F CA 0.329 58.258 58.000 -0.118 0.000 1.413 773 F CB -0.176 38.767 39.000 -0.095 0.000 1.099 773 F HN 0.049 nan 8.300 nan 0.000 0.534 774 A N 0.343 123.213 122.820 0.083 0.000 2.067 774 A HA -0.139 4.182 4.320 0.002 0.000 0.219 774 A C 2.257 179.795 177.584 -0.077 0.000 1.158 774 A CA 1.592 53.534 52.037 -0.159 0.000 0.661 774 A CB -1.037 17.751 19.000 -0.354 0.000 0.801 774 A HN 0.395 nan 8.150 nan 0.000 0.452 775 S N 0.866 116.552 115.700 -0.022 0.000 2.399 775 S HA -0.184 4.287 4.470 0.002 0.000 0.231 775 S C 1.605 176.202 174.600 -0.005 0.000 1.022 775 S CA 1.254 59.467 58.200 0.021 0.000 0.983 775 S CB -0.661 62.571 63.200 0.052 0.000 0.803 775 S HN 0.642 nan 8.310 nan 0.000 0.480 776 N N 1.346 120.014 118.700 -0.052 0.000 2.309 776 N HA 0.015 4.756 4.740 0.002 0.000 0.182 776 N C 1.665 177.146 175.510 -0.048 0.000 1.018 776 N CA 1.168 54.184 53.050 -0.056 0.000 0.876 776 N CB -0.321 38.108 38.487 -0.098 0.000 0.972 776 N HN 0.348 nan 8.380 nan 0.000 0.434 777 V N 0.906 120.775 119.914 -0.076 0.000 2.453 777 V HA -0.111 4.010 4.120 0.002 0.000 0.247 777 V C 2.437 178.512 176.094 -0.032 0.000 1.048 777 V CA 0.886 63.141 62.300 -0.074 0.000 1.049 777 V CB -0.274 31.456 31.823 -0.154 0.000 0.672 777 V HN 0.023 nan 8.190 nan 0.000 0.457 778 V N -0.027 119.879 119.914 -0.014 0.000 2.358 778 V HA -0.247 3.875 4.120 0.002 0.000 0.246 778 V C 2.385 178.488 176.094 0.015 0.000 1.047 778 V CA 1.923 64.239 62.300 0.025 0.000 1.035 778 V CB -0.704 31.158 31.823 0.065 0.000 0.658 778 V HN 0.596 nan 8.190 nan 0.000 0.452 779 E N 0.066 120.272 120.200 0.010 0.000 2.085 779 E HA -0.210 4.142 4.350 0.002 0.000 0.194 779 E C 2.247 178.824 176.600 -0.039 0.000 0.994 779 E CA 1.033 57.430 56.400 -0.006 0.000 0.801 779 E CB -0.130 29.572 29.700 0.003 0.000 0.743 779 E HN 0.458 nan 8.360 nan 0.000 0.453 780 K N 0.346 120.742 120.400 -0.006 0.000 2.288 780 K HA 0.033 4.354 4.320 0.002 0.000 0.201 780 K C 2.182 178.803 176.600 0.035 0.000 1.048 780 K CA 0.474 56.779 56.287 0.030 0.000 0.956 780 K CB 0.059 32.645 32.500 0.144 0.000 0.746 780 K HN -0.031 nan 8.250 nan 0.000 0.461 781 S N 1.619 117.331 115.700 0.020 0.000 2.371 781 S HA -0.049 4.423 4.470 0.002 0.000 0.224 781 S C 1.972 176.572 174.600 0.001 0.000 1.029 781 S CA 0.974 59.191 58.200 0.028 0.000 0.978 781 S CB -0.189 63.027 63.200 0.026 0.000 0.833 781 S HN 0.454 nan 8.310 nan 0.000 0.466 782 I N -0.870 119.684 120.570 -0.027 0.000 3.564 782 I HA 0.199 4.370 4.170 0.002 0.000 0.294 782 I C 1.750 177.811 176.117 -0.094 0.000 1.289 782 I CA 0.409 61.685 61.300 -0.040 0.000 1.325 782 I CB -0.053 37.930 38.000 -0.027 0.000 1.039 782 I HN 0.124 nan 8.210 nan 0.000 0.474 783 L N 0.367 121.480 121.223 -0.183 0.000 2.269 783 L HA 0.197 4.538 4.340 0.002 0.000 0.200 783 L C 1.509 178.127 176.870 -0.421 0.000 1.069 783 L CA 1.584 56.195 54.840 -0.382 0.000 0.804 783 L CB -0.392 41.287 42.059 -0.633 0.000 0.987 783 L HN 0.141 nan 8.230 nan 0.000 0.468 784 Y N -0.294 120.004 120.300 -0.002 0.000 2.467 784 Y HA 0.517 5.068 4.550 0.002 0.000 0.250 784 Y C 1.315 177.209 175.900 -0.009 0.000 1.155 784 Y CA -0.533 57.561 58.100 -0.009 0.000 1.249 784 Y CB -0.535 37.913 38.460 -0.020 0.000 1.146 784 Y HN 0.102 nan 8.280 nan 0.000 0.524 785 G N 0.621 109.474 108.800 0.089 0.000 2.444 785 G HA2 0.358 4.319 3.960 0.002 0.000 0.268 785 G HA3 0.358 4.319 3.960 0.002 0.000 0.268 785 G C 0.251 175.176 174.900 0.042 0.000 1.203 785 G CA -0.263 44.872 45.100 0.059 0.000 0.835 785 G HN 0.241 nan 8.290 nan 0.000 0.543 786 S N 1.007 116.728 115.700 0.036 0.000 2.598 786 S HA 0.078 4.550 4.470 0.002 0.000 0.256 786 S C 1.611 176.222 174.600 0.017 0.000 1.350 786 S CA 0.144 58.361 58.200 0.027 0.000 0.984 786 S CB 0.921 64.135 63.200 0.023 0.000 0.930 786 S HN 0.600 nan 8.310 nan 0.000 0.577 787 K N 1.086 121.494 120.400 0.014 0.000 2.044 787 K HA -0.155 4.166 4.320 0.002 0.000 0.210 787 K C 2.016 178.620 176.600 0.006 0.000 1.049 787 K CA 1.938 58.230 56.287 0.009 0.000 0.927 787 K CB -0.605 31.900 32.500 0.008 0.000 0.713 787 K HN 0.650 nan 8.250 nan 0.000 0.443 788 N N 0.299 119.003 118.700 0.007 0.000 2.171 788 N HA -0.110 4.631 4.740 0.002 0.000 0.184 788 N C 1.637 177.151 175.510 0.005 0.000 1.021 788 N CA 1.281 54.333 53.050 0.004 0.000 0.854 788 N CB 0.041 38.530 38.487 0.004 0.000 0.994 788 N HN 0.375 nan 8.380 nan 0.000 0.426 789 Q N 0.382 120.187 119.800 0.009 0.000 2.124 789 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 789 Q C 1.982 177.988 176.000 0.010 0.000 0.977 789 Q CA 1.131 56.940 55.803 0.011 0.000 0.850 789 Q CB 0.004 28.752 28.738 0.017 0.000 0.901 789 Q HN 0.307 nan 8.270 nan 0.000 0.429 790 K N 0.591 120.996 120.400 0.008 0.000 2.062 790 K HA -0.159 4.162 4.320 0.002 0.000 0.205 790 K C 1.209 177.809 176.600 0.000 0.000 1.051 790 K CA 1.381 57.669 56.287 0.003 0.000 0.941 790 K CB 0.192 32.691 32.500 -0.002 0.000 0.719 790 K HN 0.106 nan 8.250 nan 0.000 0.440 791 D N 0.979 121.379 120.400 -0.000 0.000 2.219 791 D HA -0.144 4.497 4.640 0.002 0.000 0.205 791 D C 1.789 178.087 176.300 -0.003 0.000 0.970 791 D CA 0.550 54.549 54.000 -0.003 0.000 0.851 791 D CB -0.005 40.794 40.800 -0.003 0.000 0.943 791 D HN 0.144 nan 8.370 nan 0.000 0.488 792 L N 0.579 121.801 121.223 -0.001 0.000 2.141 792 L HA -0.055 4.286 4.340 0.002 0.000 0.209 792 L C 2.009 178.878 176.870 -0.001 0.000 1.094 792 L CA 1.194 56.032 54.840 -0.002 0.000 0.763 792 L CB -0.145 41.914 42.059 0.001 0.000 0.908 792 L HN -0.035 nan 8.230 nan 0.000 0.437 793 I N -1.225 119.347 120.570 0.003 0.000 2.406 793 I HA -0.214 3.958 4.170 0.002 0.000 0.249 793 I C 2.161 178.278 176.117 0.000 0.000 1.122 793 I CA 1.043 62.347 61.300 0.007 0.000 1.431 793 I CB -0.204 37.805 38.000 0.015 0.000 1.087 793 I HN 0.140 nan 8.210 nan 0.000 0.424 794 I N 0.783 121.352 120.570 -0.003 0.000 2.439 794 I HA -0.204 3.968 4.170 0.002 0.000 0.251 794 I C 2.684 178.794 176.117 -0.012 0.000 1.139 794 I CA 1.245 62.540 61.300 -0.007 0.000 1.438 794 I CB -0.460 37.535 38.000 -0.007 0.000 1.085 794 I HN 0.255 nan 8.210 nan 0.000 0.427 795 S N 1.052 116.744 115.700 -0.014 0.000 2.440 795 S HA -0.132 4.340 4.470 0.002 0.000 0.238 795 S C 1.842 176.426 174.600 -0.026 0.000 1.010 795 S CA 0.776 58.964 58.200 -0.020 0.000 0.972 795 S CB -0.304 62.885 63.200 -0.018 0.000 0.774 795 S HN 0.368 nan 8.310 nan 0.000 0.501 796 K N 0.942 121.329 120.400 -0.022 0.000 2.366 796 K HA 0.252 4.574 4.320 0.002 0.000 0.198 796 K C 1.682 178.265 176.600 -0.028 0.000 1.044 796 K CA 0.715 56.986 56.287 -0.027 0.000 0.973 796 K CB -0.222 32.264 32.500 -0.024 0.000 0.767 796 K HN 0.585 nan 8.250 nan 0.000 0.475 797 I N -0.055 120.501 120.570 -0.024 0.000 3.616 797 I HA 0.031 4.203 4.170 0.002 0.000 0.296 797 I C 0.835 176.936 176.117 -0.026 0.000 1.226 797 I CA -0.227 61.059 61.300 -0.023 0.000 1.394 797 I CB 0.075 38.065 38.000 -0.016 0.000 1.171 797 I HN -0.127 nan 8.210 nan 0.000 0.442 798 L N 4.651 125.858 121.223 -0.026 0.000 2.578 798 L HA 0.048 4.389 4.340 0.002 0.000 0.279 798 L C -1.763 175.083 176.870 -0.040 0.000 1.227 798 L CA -1.190 53.634 54.840 -0.026 0.000 0.900 798 L CB -0.079 41.966 42.059 -0.024 0.000 1.144 798 L HN -0.025 nan 8.230 nan 0.000 0.496 799 P HA 0.065 nan 4.420 nan 0.000 0.271 799 P C -0.029 177.231 177.300 -0.067 0.000 1.218 799 P CA -0.202 62.877 63.100 -0.034 0.000 0.780 799 P CB 0.677 32.396 31.700 0.031 0.000 0.901 800 R N 1.050 121.436 120.500 -0.190 0.000 2.081 800 R HA -0.085 4.257 4.340 0.002 0.000 0.235 800 R C 0.579 176.867 176.300 -0.020 0.000 1.131 800 R CA 1.805 57.797 56.100 -0.180 0.000 0.960 800 R CB -0.192 29.859 30.300 -0.414 0.000 0.856 800 R HN 0.710 nan 8.270 nan 0.000 0.436 801 D N -2.602 117.853 120.400 0.092 0.000 3.009 801 D HA 0.139 4.780 4.640 0.002 0.000 0.318 801 D C 0.089 176.450 176.300 0.102 0.000 1.273 801 D CA -0.833 53.232 54.000 0.107 0.000 1.001 801 D CB 0.327 41.209 40.800 0.136 0.000 1.411 801 D HN -0.411 nan 8.370 nan 0.000 0.577 802 K N -0.561 119.881 120.400 0.069 0.000 2.155 802 K HA 0.022 4.344 4.320 0.002 0.000 0.203 802 K C 1.220 177.845 176.600 0.042 0.000 1.052 802 K CA 0.851 57.166 56.287 0.046 0.000 0.948 802 K CB -0.446 32.070 32.500 0.027 0.000 0.728 802 K HN 0.313 nan 8.250 nan 0.000 0.448 803 N N 0.490 119.210 118.700 0.032 0.000 2.216 803 N HA -0.086 4.655 4.740 0.002 0.000 0.183 803 N C 1.675 177.157 175.510 -0.048 0.000 1.017 803 N CA 1.042 54.074 53.050 -0.030 0.000 0.861 803 N CB -0.252 38.181 38.487 -0.089 0.000 0.986 803 N HN 0.324 nan 8.380 nan 0.000 0.428 804 H N -0.325 118.747 119.070 0.004 0.000 2.387 804 H HA 0.096 4.653 4.556 0.002 0.000 0.299 804 H C 1.837 177.170 175.328 0.008 0.000 1.090 804 H CA 1.542 57.593 56.048 0.005 0.000 1.332 804 H CB -0.038 29.725 29.762 0.003 0.000 1.386 804 H HN 0.247 nan 8.280 nan 0.000 0.516 805 A N 0.368 123.265 122.820 0.127 0.000 1.930 805 A HA -0.090 4.232 4.320 0.002 0.000 0.217 805 A C 2.238 179.854 177.584 0.053 0.000 1.175 805 A CA 1.088 53.170 52.037 0.076 0.000 0.627 805 A CB -0.586 18.447 19.000 0.056 0.000 0.815 805 A HN 0.323 nan 8.150 nan 0.000 0.443 806 L N -1.014 120.231 121.223 0.037 0.000 2.109 806 L HA -0.051 4.291 4.340 0.002 0.000 0.207 806 L C 0.897 177.778 176.870 0.018 0.000 1.086 806 L CA 0.993 55.846 54.840 0.022 0.000 0.760 806 L CB -0.176 41.886 42.059 0.007 0.000 0.910 806 L HN 0.378 nan 8.230 nan 0.000 0.437 807 N N 0.087 118.793 118.700 0.010 0.000 2.904 807 N HA 0.304 5.045 4.740 0.002 0.000 0.257 807 N C -1.104 174.422 175.510 0.027 0.000 1.363 807 N CA -0.134 52.920 53.050 0.007 0.000 0.856 807 N CB 0.345 38.818 38.487 -0.023 0.000 1.166 807 N HN -0.008 nan 8.380 nan 0.000 0.499 808 L N 1.238 122.493 121.223 0.053 0.000 2.326 808 L HA 0.358 4.700 4.340 0.002 0.000 0.278 808 L C 0.855 177.761 176.870 0.060 0.000 1.092 808 L CA -0.542 54.339 54.840 0.068 0.000 0.810 808 L CB 1.027 43.129 42.059 0.071 0.000 1.153 808 L HN 0.336 nan 8.230 nan 0.000 0.439 809 E N 1.397 121.631 120.200 0.057 0.000 2.371 809 E HA -0.001 4.350 4.350 0.002 0.000 0.257 809 E C -0.171 176.458 176.600 0.048 0.000 1.134 809 E CA -0.607 55.821 56.400 0.046 0.000 0.919 809 E CB 0.819 30.543 29.700 0.040 0.000 1.025 809 E HN 0.503 nan 8.360 nan 0.000 0.438 810 D N 1.014 121.441 120.400 0.045 0.000 2.371 810 D HA -0.113 4.529 4.640 0.002 0.000 0.221 810 D C 0.643 176.962 176.300 0.031 0.000 0.986 810 D CA 0.836 54.865 54.000 0.049 0.000 0.899 810 D CB 0.008 40.837 40.800 0.047 0.000 0.902 810 D HN 0.430 nan 8.370 nan 0.000 0.530 811 D N -0.253 120.162 120.400 0.025 0.000 2.395 811 D HA -0.048 4.593 4.640 0.002 0.000 0.213 811 D C 0.306 176.612 176.300 0.010 0.000 1.110 811 D CA -0.142 53.867 54.000 0.015 0.000 0.835 811 D CB -0.154 40.654 40.800 0.013 0.000 0.965 811 D HN -0.077 nan 8.370 nan 0.000 0.505 812 S N 0.398 116.107 115.700 0.015 0.000 2.592 812 S HA 0.263 4.735 4.470 0.002 0.000 0.271 812 S C -1.656 172.940 174.600 -0.006 0.000 1.326 812 S CA -0.858 57.347 58.200 0.008 0.000 1.024 812 S CB 1.736 64.950 63.200 0.022 0.000 0.921 812 S HN -0.241 nan 8.310 nan 0.000 0.527 813 P HA -0.166 nan 4.420 nan 0.000 0.216 813 P C 1.711 178.995 177.300 -0.028 0.000 1.154 813 P CA 1.413 64.501 63.100 -0.020 0.000 0.865 813 P CB -0.034 31.652 31.700 -0.023 0.000 0.789 814 M N -1.515 118.068 119.600 -0.029 0.000 2.067 814 M HA -0.119 4.362 4.480 0.002 0.000 0.260 814 M C 2.026 178.275 176.300 -0.085 0.000 1.069 814 M CA 1.689 56.960 55.300 -0.048 0.000 1.117 814 M CB -1.408 31.171 32.600 -0.034 0.000 1.334 814 M HN -0.066 nan 8.290 nan 0.000 0.407 815 I N 0.090 120.620 120.570 -0.067 0.000 2.493 815 I HA -0.213 3.958 4.170 0.002 0.000 0.254 815 I C 2.388 178.449 176.117 -0.093 0.000 1.160 815 I CA 1.096 62.337 61.300 -0.098 0.000 1.445 815 I CB -1.199 36.799 38.000 -0.003 0.000 1.086 815 I HN 0.302 nan 8.210 nan 0.000 0.433 816 L N -0.627 120.566 121.223 -0.051 0.000 2.291 816 L HA -0.116 4.225 4.340 0.002 0.000 0.214 816 L C 2.497 179.340 176.870 -0.045 0.000 1.120 816 L CA 0.968 55.787 54.840 -0.035 0.000 0.799 816 L CB -0.198 41.852 42.059 -0.015 0.000 0.925 816 L HN 0.196 nan 8.230 nan 0.000 0.446 817 M N -1.127 118.435 119.600 -0.063 0.000 2.357 817 M HA -0.051 4.431 4.480 0.002 0.000 0.266 817 M C 2.150 178.387 176.300 -0.106 0.000 1.095 817 M CA 1.303 56.571 55.300 -0.054 0.000 1.156 817 M CB 0.054 32.632 32.600 -0.036 0.000 1.365 817 M HN 0.109 nan 8.290 nan 0.000 0.447 818 I N 0.257 120.713 120.570 -0.190 0.000 2.315 818 I HA -0.270 3.902 4.170 0.002 0.000 0.248 818 I C 2.050 177.996 176.117 -0.285 0.000 1.117 818 I CA 1.312 62.434 61.300 -0.297 0.000 1.404 818 I CB -0.313 37.370 38.000 -0.529 0.000 1.071 818 I HN 0.236 nan 8.210 nan 0.000 0.419 819 K N 0.176 120.438 120.400 -0.231 0.000 2.288 819 K HA -0.080 4.241 4.320 0.002 0.000 0.201 819 K C 0.502 177.050 176.600 -0.087 0.000 1.048 819 K CA 0.435 56.650 56.287 -0.120 0.000 0.956 819 K CB -0.193 32.279 32.500 -0.047 0.000 0.746 819 K HN 0.251 nan 8.250 nan 0.000 0.461 820 D N 0.503 120.853 120.400 -0.084 0.000 2.313 820 D HA -0.029 4.612 4.640 0.002 0.000 0.247 820 D C 1.137 177.367 176.300 -0.116 0.000 1.094 820 D CA -0.062 53.899 54.000 -0.065 0.000 0.925 820 D CB 1.049 41.851 40.800 0.003 0.000 1.188 820 D HN 0.075 nan 8.370 nan 0.000 0.430 821 Q N 1.332 121.007 119.800 -0.208 0.000 2.230 821 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 821 Q C 0.932 176.751 176.000 -0.301 0.000 0.963 821 Q CA 1.168 56.756 55.803 -0.359 0.000 0.866 821 Q CB -0.093 28.286 28.738 -0.599 0.000 0.931 821 Q HN 0.489 nan 8.270 nan 0.000 0.452 822 F N 0.714 120.718 119.950 0.089 0.000 2.500 822 F HA 0.402 4.931 4.527 0.003 0.000 0.285 822 F C 2.325 178.236 175.800 0.184 0.000 1.088 822 F CA 0.317 58.419 58.000 0.171 0.000 1.432 822 F CB -0.234 38.799 39.000 0.054 0.000 1.131 822 F HN 0.107 nan 8.300 nan 0.000 0.582 823 A N 0.981 123.945 122.820 0.239 0.000 2.119 823 A HA -0.142 4.179 4.320 0.002 0.000 0.216 823 A C 1.772 179.390 177.584 0.057 0.000 1.152 823 A CA 1.460 53.584 52.037 0.144 0.000 0.708 823 A CB -1.202 17.851 19.000 0.088 0.000 0.805 823 A HN 0.533 nan 8.150 nan 0.000 0.460 824 N N -1.381 117.300 118.700 -0.032 0.000 2.289 824 N HA -0.198 4.543 4.740 0.002 0.000 0.184 824 N C 1.236 176.655 175.510 -0.151 0.000 1.016 824 N CA 1.741 54.697 53.050 -0.156 0.000 0.872 824 N CB -0.767 37.553 38.487 -0.279 0.000 0.973 824 N HN 0.551 nan 8.380 nan 0.000 0.433 825 Y N 0.112 120.417 120.300 0.008 0.000 2.314 825 Y HA 0.043 4.593 4.550 0.000 0.000 0.293 825 Y C 2.284 178.190 175.900 0.010 0.000 1.129 825 Y CA 0.626 58.734 58.100 0.014 0.000 1.201 825 Y CB -0.027 38.455 38.460 0.036 0.000 0.999 825 Y HN -0.021 nan 8.280 nan 0.000 0.541 826 V N -0.197 119.817 119.914 0.167 0.000 2.427 826 V HA -0.269 3.852 4.120 0.002 0.000 0.248 826 V C 2.172 178.291 176.094 0.042 0.000 1.051 826 V CA 1.165 63.521 62.300 0.093 0.000 1.048 826 V CB -0.520 31.354 31.823 0.086 0.000 0.666 826 V HN 0.345 nan 8.190 nan 0.000 0.456 827 I N 0.229 120.808 120.570 0.014 0.000 2.179 827 I HA -0.268 3.903 4.170 0.002 0.000 0.242 827 I C 2.636 178.744 176.117 -0.015 0.000 1.088 827 I CA 1.721 63.010 61.300 -0.018 0.000 1.357 827 I CB -1.279 36.686 38.000 -0.058 0.000 1.051 827 I HN 0.438 nan 8.210 nan 0.000 0.409 828 Q N 0.379 120.171 119.800 -0.013 0.000 2.135 828 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 828 Q C 2.170 178.179 176.000 0.015 0.000 0.981 828 Q CA 1.622 57.423 55.803 -0.003 0.000 0.856 828 Q CB -0.142 28.597 28.738 0.002 0.000 0.902 828 Q HN 0.276 nan 8.270 nan 0.000 0.425 829 K N 0.651 121.069 120.400 0.030 0.000 2.217 829 K HA -0.032 4.289 4.320 0.002 0.000 0.202 829 K C 1.674 178.272 176.600 -0.003 0.000 1.051 829 K CA 0.537 56.834 56.287 0.017 0.000 0.952 829 K CB 0.063 32.577 32.500 0.024 0.000 0.736 829 K HN 0.110 nan 8.250 nan 0.000 0.453 830 L N -0.466 120.756 121.223 -0.001 0.000 2.072 830 L HA -0.145 4.196 4.340 0.002 0.000 0.205 830 L C 2.002 178.866 176.870 -0.009 0.000 1.079 830 L CA 0.689 55.524 54.840 -0.008 0.000 0.752 830 L CB -0.329 41.726 42.059 -0.007 0.000 0.906 830 L HN -0.036 nan 8.230 nan 0.000 0.436 831 V N 0.393 120.302 119.914 -0.008 0.000 2.324 831 V HA -0.322 3.800 4.120 0.002 0.000 0.250 831 V C 2.180 178.270 176.094 -0.007 0.000 1.060 831 V CA 1.994 64.290 62.300 -0.007 0.000 1.042 831 V CB -0.767 31.053 31.823 -0.006 0.000 0.650 831 V HN 0.531 nan 8.190 nan 0.000 0.450 832 N N 0.705 119.400 118.700 -0.008 0.000 2.171 832 N HA -0.094 4.648 4.740 0.002 0.000 0.184 832 N C 1.659 177.160 175.510 -0.016 0.000 1.021 832 N CA 1.827 54.871 53.050 -0.010 0.000 0.854 832 N CB -0.349 38.132 38.487 -0.011 0.000 0.994 832 N HN 0.597 nan 8.380 nan 0.000 0.426 833 V N -2.509 117.392 119.914 -0.022 0.000 3.647 833 V HA 0.270 4.392 4.120 0.002 0.000 0.279 833 V C 0.712 176.796 176.094 -0.018 0.000 1.314 833 V CA -0.267 62.017 62.300 -0.027 0.000 1.125 833 V CB -0.367 31.428 31.823 -0.045 0.000 0.907 833 V HN -0.104 nan 8.190 nan 0.000 0.434 834 S N 1.588 117.280 115.700 -0.013 0.000 2.565 834 S HA 0.249 4.720 4.470 0.002 0.000 0.276 834 S C 0.123 174.719 174.600 -0.006 0.000 1.326 834 S CA -0.150 58.044 58.200 -0.009 0.000 1.045 834 S CB 1.060 64.255 63.200 -0.007 0.000 0.918 834 S HN 0.748 nan 8.310 nan 0.000 0.505 835 E N 1.430 121.627 120.200 -0.005 0.000 2.390 835 E HA 0.197 4.548 4.350 0.002 0.000 0.261 835 E C 1.497 178.096 176.600 -0.001 0.000 1.076 835 E CA -0.142 56.257 56.400 -0.002 0.000 0.905 835 E CB 0.532 30.231 29.700 -0.002 0.000 0.984 835 E HN 0.743 nan 8.360 nan 0.000 0.427 836 G N 3.485 112.285 108.800 0.000 0.000 2.547 836 G HA2 -0.343 3.618 3.960 0.002 0.000 0.221 836 G HA3 -0.343 3.618 3.960 0.002 0.000 0.221 836 G C 1.096 175.997 174.900 0.002 0.000 1.140 836 G CA 1.280 46.381 45.100 0.001 0.000 0.760 836 G HN 0.714 nan 8.290 nan 0.000 0.583 837 E N -0.190 120.010 120.200 0.001 0.000 2.072 837 E HA 0.025 4.376 4.350 0.002 0.000 0.190 837 E C 2.826 179.426 176.600 0.001 0.000 0.982 837 E CA 0.533 56.934 56.400 0.002 0.000 0.803 837 E CB -0.273 29.428 29.700 0.001 0.000 0.755 837 E HN 0.408 nan 8.360 nan 0.000 0.453 838 G N 1.566 110.366 108.800 -0.001 0.000 2.403 838 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 838 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 838 G C 1.512 176.411 174.900 -0.001 0.000 1.154 838 G CA 0.452 45.550 45.100 -0.002 0.000 0.784 838 G HN 0.070 nan 8.290 nan 0.000 0.538 839 K N 0.528 120.928 120.400 -0.001 0.000 2.097 839 K HA -0.054 4.268 4.320 0.002 0.000 0.206 839 K C 2.366 178.967 176.600 0.002 0.000 1.049 839 K CA 1.305 57.592 56.287 -0.001 0.000 0.933 839 K CB -0.160 32.340 32.500 -0.001 0.000 0.717 839 K HN 0.248 nan 8.250 nan 0.000 0.442 840 K N 0.566 120.968 120.400 0.004 0.000 2.103 840 K HA -0.121 4.200 4.320 0.002 0.000 0.207 840 K C 1.960 178.565 176.600 0.009 0.000 1.048 840 K CA 1.200 57.491 56.287 0.006 0.000 0.930 840 K CB 0.027 32.531 32.500 0.006 0.000 0.716 840 K HN 0.156 nan 8.250 nan 0.000 0.444 841 L N 0.217 121.445 121.223 0.008 0.000 2.209 841 L HA -0.051 4.291 4.340 0.002 0.000 0.207 841 L C 2.141 179.018 176.870 0.011 0.000 1.094 841 L CA 0.550 55.397 54.840 0.013 0.000 0.790 841 L CB -0.131 41.934 42.059 0.011 0.000 0.932 841 L HN 0.150 nan 8.230 nan 0.000 0.447 842 I N -1.175 119.398 120.570 0.005 0.000 2.333 842 I HA -0.189 3.982 4.170 0.002 0.000 0.246 842 I C 2.427 178.546 176.117 0.004 0.000 1.106 842 I CA 0.659 61.960 61.300 0.001 0.000 1.411 842 I CB -0.186 37.811 38.000 -0.005 0.000 1.082 842 I HN -0.049 nan 8.210 nan 0.000 0.420 843 V N 1.133 121.050 119.914 0.005 0.000 2.287 843 V HA -0.311 3.810 4.120 0.002 0.000 0.248 843 V C 2.317 178.420 176.094 0.014 0.000 1.053 843 V CA 2.159 64.463 62.300 0.007 0.000 1.027 843 V CB -0.356 31.471 31.823 0.007 0.000 0.646 843 V HN 0.404 nan 8.190 nan 0.000 0.447 844 I N -0.278 120.301 120.570 0.016 0.000 2.676 844 I HA -0.117 4.054 4.170 0.002 0.000 0.259 844 I C 2.301 178.436 176.117 0.030 0.000 1.194 844 I CA 1.109 62.422 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 0.725 123.562 122.820 0.029 0.000 1.968 845 A HA -0.071 4.250 4.320 0.002 0.000 0.217 845 A C 2.124 179.739 177.584 0.051 0.000 1.169 845 A CA 1.185 53.245 52.037 0.038 0.000 0.638 845 A CB -0.600 18.415 19.000 0.025 0.000 0.812 845 A HN 0.482 nan 8.150 nan 0.000 0.446 846 I N -1.017 119.576 120.570 0.037 0.000 2.286 846 I HA -0.178 3.993 4.170 0.002 0.000 0.245 846 I C 2.626 178.799 176.117 0.093 0.000 1.104 846 I CA 0.885 62.216 61.300 0.051 0.000 1.397 846 I CB -0.315 37.695 38.000 0.016 0.000 1.072 846 I HN 0.218 nan 8.210 nan 0.000 0.417 847 R N 0.957 121.492 120.500 0.058 0.000 2.105 847 R HA -0.142 4.199 4.340 0.002 0.000 0.239 847 R C 2.393 178.725 176.300 0.054 0.000 1.135 847 R CA 1.515 57.644 56.100 0.048 0.000 0.967 847 R CB -0.437 29.880 30.300 0.028 0.000 0.861 847 R HN 0.377 nan 8.270 nan 0.000 0.442 848 A N -0.054 122.805 122.820 0.065 0.000 2.014 848 A HA -0.174 4.147 4.320 0.002 0.000 0.218 848 A C 1.875 179.504 177.584 0.075 0.000 1.163 848 A CA 0.814 52.884 52.037 0.056 0.000 0.652 848 A CB -0.473 18.559 19.000 0.055 0.000 0.808 848 A HN 0.461 nan 8.150 nan 0.000 0.449 849 Y N 0.544 120.839 120.300 -0.009 0.000 2.314 849 Y HA -0.026 4.525 4.550 0.001 0.000 0.293 849 Y C 1.761 177.652 175.900 -0.015 0.000 1.129 849 Y CA 1.409 59.502 58.100 -0.012 0.000 1.201 849 Y CB -0.167 38.285 38.460 -0.014 0.000 0.999 849 Y HN 0.212 nan 8.280 nan 0.000 0.541 850 L N -0.248 120.982 121.223 0.012 0.000 2.141 850 L HA -0.180 4.161 4.340 0.002 0.000 0.209 850 L C 1.831 178.631 176.870 -0.117 0.000 1.094 850 L CA 1.248 56.052 54.840 -0.060 0.000 0.763 850 L CB -0.500 41.572 42.059 0.021 0.000 0.908 850 L HN 0.168 nan 8.230 nan 0.000 0.437 851 D N 0.167 120.516 120.400 -0.084 0.000 2.149 851 D HA -0.163 4.478 4.640 0.002 0.000 0.201 851 D C 2.092 178.329 176.300 -0.106 0.000 0.972 851 D CA 0.985 54.941 54.000 -0.074 0.000 0.835 851 D CB 0.031 40.807 40.800 -0.040 0.000 0.966 851 D HN 0.247 nan 8.370 nan 0.000 0.476 852 K N -0.309 120.001 120.400 -0.150 0.000 2.097 852 K HA -0.090 4.232 4.320 0.002 0.000 0.205 852 K C 0.950 177.440 176.600 -0.182 0.000 1.050 852 K CA 0.396 56.591 56.287 -0.153 0.000 0.938 852 K CB 0.107 32.513 32.500 -0.158 0.000 0.718 852 K HN -0.024 nan 8.250 nan 0.000 0.442 865 A N 0.017 122.816 122.820 -0.036 0.000 2.066 865 A HA -0.057 4.264 4.320 0.002 0.000 0.218 865 A C 2.070 179.611 177.584 -0.071 0.000 1.157 865 A CA 1.655 53.669 52.037 -0.038 0.000 0.670 865 A CB -0.479 18.506 19.000 -0.024 0.000 0.804 865 A HN 0.859 nan 8.150 nan 0.000 0.453 866 S N -0.731 114.906 115.700 -0.105 0.000 2.387 866 S HA -0.082 4.390 4.470 0.002 0.000 0.226 866 S C 1.724 176.256 174.600 -0.113 0.000 1.026 866 S CA 1.247 59.344 58.200 -0.172 0.000 0.972 866 S CB -0.666 62.409 63.200 -0.209 0.000 0.814 866 S HN 0.419 nan 8.310 nan 0.000 0.477 867 V N 1.586 121.470 119.914 -0.049 0.000 2.951 867 V HA 0.026 4.147 4.120 0.002 0.000 0.255 867 V C 2.407 178.500 176.094 -0.002 0.000 1.088 867 V CA 1.249 63.552 62.300 0.004 0.000 1.109 867 V CB -0.411 31.453 31.823 0.068 0.000 0.724 867 V HN 0.399 nan 8.190 nan 0.000 0.471 868 E N 0.172 120.361 120.200 -0.018 0.000 2.106 868 E HA -0.227 4.124 4.350 0.002 0.000 0.192 868 E C 2.089 178.679 176.600 -0.017 0.000 0.984 868 E CA 1.155 57.547 56.400 -0.013 0.000 0.806 868 E CB -0.009 29.683 29.700 -0.014 0.000 0.750 868 E HN 0.440 nan 8.360 nan 0.000 0.458 869 K N 0.793 121.172 120.400 -0.035 0.000 2.167 869 K HA 0.015 4.336 4.320 0.002 0.000 0.203 869 K C 2.113 178.695 176.600 -0.032 0.000 1.052 869 K CA 0.417 56.684 56.287 -0.034 0.000 0.956 869 K CB -0.082 32.385 32.500 -0.056 0.000 0.735 869 K HN 0.016 nan 8.250 nan 0.000 0.451 870 L N -0.352 120.848 121.223 -0.039 0.000 2.109 870 L HA -0.024 4.318 4.340 0.002 0.000 0.207 870 L C 2.344 179.213 176.870 -0.003 0.000 1.086 870 L CA 0.982 55.806 54.840 -0.027 0.000 0.760 870 L CB -0.583 41.455 42.059 -0.036 0.000 0.910 870 L HN 0.196 nan 8.230 nan 0.000 0.437 871 A N 0.501 123.324 122.820 0.005 0.000 1.849 871 A HA -0.276 4.045 4.320 0.002 0.000 0.217 871 A C 2.524 180.112 177.584 0.006 0.000 1.202 871 A CA 2.284 54.328 52.037 0.012 0.000 0.629 871 A CB -1.048 17.957 19.000 0.010 0.000 0.834 871 A HN 0.387 nan 8.150 nan 0.000 0.447 872 A N -0.627 122.194 122.820 0.002 0.000 1.877 872 A HA -0.029 4.292 4.320 0.002 0.000 0.216 872 A C 2.126 179.712 177.584 0.003 0.000 1.186 872 A CA 1.555 53.594 52.037 0.002 0.000 0.620 872 A CB -0.687 18.314 19.000 0.002 0.000 0.822 872 A HN 0.495 nan 8.150 nan 0.000 0.443 873 L N -0.463 120.760 121.223 0.001 0.000 2.456 873 L HA -0.103 4.238 4.340 0.002 0.000 0.224 873 L C 2.242 179.113 176.870 0.002 0.000 1.148 873 L CA 0.348 55.189 54.840 0.002 0.000 0.825 873 L CB -0.340 41.719 42.059 -0.000 0.000 0.937 873 L HN 0.253 nan 8.230 nan 0.000 0.450 874 V N -0.626 119.290 119.914 0.003 0.000 2.379 874 V HA -0.103 4.018 4.120 0.002 0.000 0.243 874 V C 1.398 177.496 176.094 0.006 0.000 1.035 874 V CA 0.825 63.128 62.300 0.005 0.000 1.035 874 V CB -0.118 31.710 31.823 0.010 0.000 0.673 874 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 4.351 4.350 0.002 0.000 0.291 875 E CA 0.000 56.403 56.400 0.005 0.000 0.976 875 E CB 0.000 29.702 29.700 0.004 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440