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 3k49_1_A DATA FIRST_RESID 515 DATA SEQUENCE SPLLEQLRNS SXXXXXXSNM 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 AIRAYLDKLN KSNXXGNRHL 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 0.000 174.589 174.600 -0.018 0.000 1.055 515 S CA 0.000 58.209 58.200 0.015 0.000 1.107 515 S CB 0.000 63.243 63.200 0.072 0.000 0.593 516 P HA -0.056 nan 4.420 nan 0.000 0.215 516 P C 1.374 178.648 177.300 -0.043 0.000 1.157 516 P CA 0.998 64.081 63.100 -0.029 0.000 0.874 516 P CB 0.097 31.784 31.700 -0.021 0.000 0.790 517 L N -1.582 119.610 121.223 -0.051 0.000 2.046 517 L HA -0.175 4.168 4.340 0.005 0.000 0.208 517 L C 2.527 179.423 176.870 0.043 0.000 1.077 517 L CA 1.316 56.161 54.840 0.008 0.000 0.747 517 L CB -0.895 41.177 42.059 0.021 0.000 0.896 517 L HN -0.061 nan 8.230 nan 0.000 0.432 518 L N -0.651 120.524 121.223 -0.081 0.000 2.083 518 L HA -0.239 4.104 4.340 0.005 0.000 0.209 518 L C 2.486 179.255 176.870 -0.169 0.000 1.083 518 L CA 1.365 56.034 54.840 -0.285 0.000 0.752 518 L CB -0.387 41.464 42.059 -0.348 0.000 0.899 518 L HN 0.335 nan 8.230 nan 0.000 0.433 519 E N -0.647 119.490 120.200 -0.104 0.000 2.107 519 E HA -0.265 4.088 4.350 0.005 0.000 0.191 519 E C 2.050 178.604 176.600 -0.078 0.000 0.982 519 E CA 0.697 57.048 56.400 -0.082 0.000 0.809 519 E CB -0.081 29.585 29.700 -0.057 0.000 0.756 519 E HN 0.445 nan 8.360 nan 0.000 0.459 520 Q N 0.595 120.356 119.800 -0.065 0.000 2.364 520 Q HA -0.146 4.197 4.340 0.005 0.000 0.207 520 Q C 1.953 177.903 176.000 -0.082 0.000 0.970 520 Q CA 0.501 56.267 55.803 -0.061 0.000 0.888 520 Q CB 0.160 28.870 28.738 -0.048 0.000 0.951 520 Q HN 0.223 nan 8.270 nan 0.000 0.469 521 L N 0.455 121.614 121.223 -0.107 0.000 2.130 521 L HA -0.065 4.279 4.340 0.005 0.000 0.200 521 L C 2.484 179.265 176.870 -0.149 0.000 1.075 521 L CA 1.498 56.245 54.840 -0.155 0.000 0.768 521 L CB -0.354 41.584 42.059 -0.202 0.000 0.933 521 L HN 0.127 nan 8.230 nan 0.000 0.451 522 R N -0.875 119.530 120.500 -0.159 0.000 2.062 522 R HA -0.048 4.295 4.340 0.005 0.000 0.231 522 R C 1.157 177.377 176.300 -0.134 0.000 1.136 522 R CA 1.541 57.532 56.100 -0.182 0.000 0.948 522 R CB -1.077 29.107 30.300 -0.194 0.000 0.845 522 R HN 0.284 nan 8.270 nan 0.000 0.430 523 N N 0.449 119.088 118.700 -0.102 0.000 2.535 523 N HA -0.018 4.725 4.740 0.005 0.000 0.203 523 N C 0.308 175.779 175.510 -0.065 0.000 1.301 523 N CA 0.552 53.556 53.050 -0.076 0.000 0.859 523 N CB 0.939 39.390 38.487 -0.060 0.000 1.055 523 N HN 0.340 nan 8.380 nan 0.000 0.457 524 S N -1.696 113.961 115.700 -0.072 0.000 2.784 524 S HA 0.188 4.661 4.470 0.005 0.000 0.266 524 S C 0.757 175.327 174.600 -0.051 0.000 1.079 524 S CA -0.332 57.835 58.200 -0.055 0.000 0.989 524 S CB 0.233 63.402 63.200 -0.053 0.000 0.926 524 S HN 0.120 nan 8.310 nan 0.000 0.497 533 N N 1.665 120.378 118.700 0.021 0.000 2.347 533 N HA 0.489 5.232 4.740 0.005 0.000 0.253 533 N C 0.172 175.712 175.510 0.051 0.000 1.274 533 N CA 0.016 53.089 53.050 0.037 0.000 0.941 533 N CB 0.303 38.834 38.487 0.073 0.000 1.200 533 N HN 0.198 nan 8.380 nan 0.000 0.514 534 M N -0.069 119.568 119.600 0.060 0.000 2.197 534 M HA 0.276 4.759 4.480 0.005 0.000 0.305 534 M C 0.336 176.783 176.300 0.245 0.000 1.162 534 M CA -0.409 54.937 55.300 0.076 0.000 1.099 534 M CB 1.055 33.614 32.600 -0.068 0.000 1.430 534 M HN 0.703 nan 8.290 nan 0.000 0.481 535 S N -0.469 115.367 115.700 0.226 0.000 2.732 535 S HA 0.511 4.984 4.470 0.005 0.000 0.293 535 S C 0.431 175.162 174.600 0.219 0.000 1.159 535 S CA -1.014 57.325 58.200 0.232 0.000 0.847 535 S CB 0.747 63.995 63.200 0.079 0.000 1.169 535 S HN 0.742 nan 8.310 nan 0.000 0.501 536 L N 1.098 122.379 121.223 0.098 0.000 2.187 536 L HA -0.112 4.231 4.340 0.005 0.000 0.213 536 L C 2.587 179.500 176.870 0.072 0.000 1.100 536 L CA 1.751 56.634 54.840 0.072 0.000 0.765 536 L CB -0.669 41.392 42.059 0.004 0.000 0.904 536 L HN 0.850 nan 8.230 nan 0.000 0.437 537 K N -0.872 119.564 120.400 0.060 0.000 2.365 537 K HA -0.121 4.202 4.320 0.005 0.000 0.199 537 K C 0.823 177.457 176.600 0.056 0.000 1.045 537 K CA 1.132 57.453 56.287 0.057 0.000 0.962 537 K CB -0.073 32.442 32.500 0.026 0.000 0.759 537 K HN 0.258 nan 8.250 nan 0.000 0.469 538 D N 1.714 122.135 120.400 0.034 0.000 2.347 538 D HA -0.010 4.633 4.640 0.005 0.000 0.213 538 D C 1.621 177.894 176.300 -0.044 0.000 0.985 538 D CA 0.756 54.755 54.000 -0.002 0.000 0.879 538 D CB 0.258 41.046 40.800 -0.020 0.000 0.919 538 D HN 0.558 nan 8.370 nan 0.000 0.526 539 I N -2.632 117.898 120.570 -0.067 0.000 3.936 539 I HA 0.200 4.373 4.170 0.005 0.000 0.330 539 I C 1.318 177.440 176.117 0.009 0.000 1.509 539 I CA -0.469 60.718 61.300 -0.189 0.000 1.126 539 I CB -0.288 37.339 38.000 -0.623 0.000 1.115 539 I HN -0.307 nan 8.210 nan 0.000 0.424 540 F N 2.978 122.920 119.950 -0.014 0.000 2.287 540 F HA -0.054 4.476 4.527 0.005 0.000 0.301 540 F C 2.038 177.883 175.800 0.075 0.000 1.069 540 F CA 1.825 59.840 58.000 0.026 0.000 1.372 540 F CB -0.120 38.893 39.000 0.020 0.000 1.056 540 F HN 0.187 nan 8.300 nan 0.000 0.523 541 G N -1.303 107.613 108.800 0.193 0.000 2.408 541 G HA2 -0.178 3.785 3.960 0.005 0.000 0.217 541 G HA3 -0.178 3.785 3.960 0.005 0.000 0.217 541 G C 0.740 175.595 174.900 -0.075 0.000 1.150 541 G CA 0.831 46.030 45.100 0.165 0.000 0.776 541 G HN 0.623 nan 8.290 nan 0.000 0.542 542 H N -0.329 118.690 119.070 -0.085 0.000 2.676 542 H HA 0.306 4.865 4.556 0.005 0.000 0.238 542 H C 1.048 176.427 175.328 0.086 0.000 1.276 542 H CA -0.169 55.897 56.048 0.030 0.000 0.983 542 H CB 0.902 30.757 29.762 0.156 0.000 2.000 542 H HN 0.201 nan 8.280 nan 0.000 0.584 543 S N 0.801 116.543 115.700 0.071 0.000 2.345 543 S HA -0.134 4.339 4.470 0.005 0.000 0.220 543 S C 2.103 176.803 174.600 0.168 0.000 1.031 543 S CA 0.720 58.975 58.200 0.092 0.000 0.996 543 S CB 0.026 63.233 63.200 0.010 0.000 0.882 543 S HN 0.267 nan 8.310 nan 0.000 0.445 544 L N 2.136 123.410 121.223 0.084 0.000 2.043 544 L HA -0.126 4.217 4.340 0.005 0.000 0.212 544 L C 2.369 179.316 176.870 0.129 0.000 1.075 544 L CA 1.901 56.788 54.840 0.079 0.000 0.752 544 L CB -0.524 41.544 42.059 0.014 0.000 0.891 544 L HN 0.396 nan 8.230 nan 0.000 0.432 545 E N -1.728 118.568 120.200 0.161 0.000 2.274 545 E HA -0.215 4.138 4.350 0.005 0.000 0.194 545 E C 2.023 178.734 176.600 0.186 0.000 0.996 545 E CA 0.672 57.168 56.400 0.159 0.000 0.840 545 E CB -0.159 29.641 29.700 0.166 0.000 0.772 545 E HN 0.508 nan 8.360 nan 0.000 0.491 546 F N 0.400 120.405 119.950 0.091 0.000 2.234 546 F HA -0.081 4.449 4.527 0.005 0.000 0.296 546 F C 2.407 178.276 175.800 0.114 0.000 1.089 546 F CA 0.760 58.819 58.000 0.098 0.000 1.343 546 F CB -0.207 38.870 39.000 0.129 0.000 1.040 546 F HN 0.201 nan 8.300 nan 0.000 0.498 547 C N -0.201 119.275 119.300 0.293 0.000 2.450 547 C HA -0.109 4.354 4.460 0.005 0.000 0.279 547 C C 2.319 177.430 174.990 0.202 0.000 1.335 547 C CA 0.716 59.874 59.018 0.234 0.000 1.749 547 C CB -0.969 26.891 27.740 0.201 0.000 1.963 547 C HN 0.315 nan 8.230 nan 0.000 0.501 548 K N 0.380 120.879 120.400 0.165 0.000 2.487 548 K HA 0.033 4.356 4.320 0.005 0.000 0.192 548 K C -0.156 176.582 176.600 0.231 0.000 1.027 548 K CA 0.303 56.694 56.287 0.173 0.000 1.054 548 K CB -0.014 32.550 32.500 0.107 0.000 0.824 548 K HN 0.517 nan 8.250 nan 0.000 0.510 549 D N 0.297 120.762 120.400 0.108 0.000 2.192 549 D HA 0.008 4.651 4.640 0.005 0.000 0.246 549 D C 0.880 176.993 176.300 -0.312 0.000 1.042 549 D CA -0.361 53.603 54.000 -0.061 0.000 0.847 549 D CB 1.601 42.297 40.800 -0.174 0.000 1.186 549 D HN -0.067 nan 8.370 nan 0.000 0.461 550 Q N 2.322 121.587 119.800 -0.892 0.000 2.020 550 Q HA -0.243 4.100 4.340 0.005 0.000 0.202 550 Q C 0.905 176.536 176.000 -0.614 0.000 0.982 550 Q CA 1.713 56.685 55.803 -1.385 0.000 0.838 550 Q CB -0.020 27.635 28.738 -1.806 0.000 0.899 550 Q HN 0.754 nan 8.270 nan 0.000 0.423 551 H N -1.197 117.657 119.070 -0.359 0.000 2.326 551 H HA -0.009 4.550 4.556 0.005 0.000 0.301 551 H C 2.035 177.295 175.328 -0.113 0.000 1.081 551 H CA 0.708 56.630 56.048 -0.209 0.000 1.334 551 H CB -0.298 29.345 29.762 -0.200 0.000 1.385 551 H HN 0.496 nan 8.280 nan 0.000 0.504 552 G N -0.112 108.635 108.800 -0.088 0.000 2.513 552 G HA2 -0.373 3.590 3.960 0.005 0.000 0.219 552 G HA3 -0.373 3.590 3.960 0.005 0.000 0.219 552 G C 1.919 176.990 174.900 0.285 0.000 1.160 552 G CA 1.277 46.367 45.100 -0.016 0.000 0.767 552 G HN 0.415 nan 8.290 nan 0.000 0.571 553 S N 0.147 115.922 115.700 0.126 0.000 2.356 553 S HA -0.106 4.367 4.470 0.005 0.000 0.223 553 S C 2.502 177.176 174.600 0.123 0.000 1.032 553 S CA 1.481 59.777 58.200 0.159 0.000 1.005 553 S CB -0.250 63.032 63.200 0.136 0.000 0.867 553 S HN 0.470 nan 8.310 nan 0.000 0.449 554 R N -0.582 119.947 120.500 0.048 0.000 2.105 554 R HA -0.078 4.265 4.340 0.005 0.000 0.239 554 R C 2.126 178.479 176.300 0.089 0.000 1.135 554 R CA 1.667 57.778 56.100 0.019 0.000 0.967 554 R CB -0.616 29.676 30.300 -0.014 0.000 0.861 554 R HN 0.568 nan 8.270 nan 0.000 0.442 555 F N 1.574 121.546 119.950 0.037 0.000 2.069 555 F HA -0.198 4.332 4.527 0.005 0.000 0.298 555 F C 1.990 177.819 175.800 0.048 0.000 1.113 555 F CA 1.506 59.542 58.000 0.060 0.000 1.214 555 F CB -0.261 38.824 39.000 0.143 0.000 0.978 555 F HN -0.133 nan 8.300 nan 0.000 0.474 556 I N 0.136 120.731 120.570 0.042 0.000 2.286 556 I HA -0.310 3.863 4.170 0.005 0.000 0.248 556 I C 2.404 178.414 176.117 -0.179 0.000 1.115 556 I CA 1.404 62.631 61.300 -0.122 0.000 1.392 556 I CB -0.637 37.438 38.000 0.124 0.000 1.065 556 I HN 0.304 nan 8.210 nan 0.000 0.418 557 Q N 0.152 119.906 119.800 -0.076 0.000 2.096 557 Q HA -0.263 4.080 4.340 0.005 0.000 0.204 557 Q C 2.355 178.248 176.000 -0.178 0.000 0.982 557 Q CA 1.655 57.410 55.803 -0.081 0.000 0.850 557 Q CB -0.219 28.513 28.738 -0.009 0.000 0.901 557 Q HN 0.395 nan 8.270 nan 0.000 0.422 558 R N 0.409 120.788 120.500 -0.202 0.000 2.066 558 R HA -0.138 4.205 4.340 0.005 0.000 0.232 558 R C 1.829 177.933 176.300 -0.327 0.000 1.131 558 R CA 1.145 57.109 56.100 -0.227 0.000 0.955 558 R CB 0.150 30.347 30.300 -0.171 0.000 0.851 558 R HN 0.174 nan 8.270 nan 0.000 0.432 559 E N 0.857 120.796 120.200 -0.435 0.000 2.153 559 E HA -0.170 4.183 4.350 0.005 0.000 0.194 559 E C 2.053 178.425 176.600 -0.380 0.000 0.988 559 E CA 0.849 56.991 56.400 -0.430 0.000 0.811 559 E CB -0.151 29.205 29.700 -0.574 0.000 0.746 559 E HN 0.423 nan 8.360 nan 0.000 0.466 560 L N 0.251 121.233 121.223 -0.402 0.000 2.275 560 L HA -0.081 4.262 4.340 0.005 0.000 0.215 560 L C 2.271 178.719 176.870 -0.703 0.000 1.119 560 L CA 0.827 55.398 54.840 -0.449 0.000 0.790 560 L CB -0.354 41.435 42.059 -0.451 0.000 0.919 560 L HN 0.038 nan 8.230 nan 0.000 0.443 561 A N -0.577 121.719 122.820 -0.874 0.000 2.119 561 A HA -0.093 4.230 4.320 0.005 0.000 0.216 561 A C 2.039 179.178 177.584 -0.741 0.000 1.152 561 A CA 1.672 52.854 52.037 -1.425 0.000 0.708 561 A CB -0.390 18.032 19.000 -0.964 0.000 0.805 561 A HN 0.473 nan 8.150 nan 0.000 0.460 562 T N -4.758 109.528 114.554 -0.447 0.000 3.087 562 T HA 0.283 4.636 4.350 0.005 0.000 0.283 562 T C 0.396 174.984 174.700 -0.187 0.000 0.956 562 T CA 0.312 62.257 62.100 -0.259 0.000 0.894 562 T CB -0.061 68.690 68.868 -0.194 0.000 1.160 562 T HN 0.049 nan 8.240 nan 0.000 0.532 563 S N 4.196 119.772 115.700 -0.205 0.000 2.565 563 S HA 0.513 4.986 4.470 0.005 0.000 0.274 563 S C -2.245 172.302 174.600 -0.089 0.000 1.309 563 S CA -0.912 57.207 58.200 -0.134 0.000 1.043 563 S CB 0.866 63.984 63.200 -0.135 0.000 0.939 563 S HN 0.389 nan 8.310 nan 0.000 0.504 564 P HA 0.117 nan 4.420 nan 0.000 0.271 564 P C 0.533 177.825 177.300 -0.014 0.000 1.233 564 P CA -0.194 62.889 63.100 -0.029 0.000 0.789 564 P CB 0.420 32.108 31.700 -0.021 0.000 0.951 565 A N 2.091 124.910 122.820 -0.002 0.000 1.927 565 A HA -0.228 4.095 4.320 0.005 0.000 0.220 565 A C 2.369 179.967 177.584 0.024 0.000 1.185 565 A CA 2.507 54.550 52.037 0.011 0.000 0.639 565 A CB -1.750 17.254 19.000 0.006 0.000 0.820 565 A HN 0.597 nan 8.150 nan 0.000 0.451 566 S N -0.616 115.094 115.700 0.016 0.000 2.368 566 S HA -0.171 4.302 4.470 0.005 0.000 0.225 566 S C 1.839 176.465 174.600 0.043 0.000 1.030 566 S CA 1.548 59.762 58.200 0.024 0.000 0.999 566 S CB -0.292 62.914 63.200 0.010 0.000 0.844 566 S HN 0.733 nan 8.310 nan 0.000 0.459 567 E N 0.767 120.987 120.200 0.033 0.000 2.152 567 E HA -0.046 4.307 4.350 0.005 0.000 0.192 567 E C 2.085 178.738 176.600 0.090 0.000 0.983 567 E CA 0.651 57.079 56.400 0.047 0.000 0.818 567 E CB 0.006 29.712 29.700 0.009 0.000 0.758 567 E HN 0.422 nan 8.360 nan 0.000 0.467 568 K N 0.891 121.345 120.400 0.089 0.000 2.057 568 K HA -0.149 4.174 4.320 0.005 0.000 0.206 568 K C 2.026 178.799 176.600 0.288 0.000 1.050 568 K CA 1.124 57.524 56.287 0.189 0.000 0.935 568 K CB -0.028 32.551 32.500 0.132 0.000 0.715 568 K HN 0.102 nan 8.250 nan 0.000 0.439 569 E N 0.495 120.798 120.200 0.171 0.000 2.085 569 E HA -0.188 4.165 4.350 0.005 0.000 0.194 569 E C 2.030 178.748 176.600 0.196 0.000 0.994 569 E CA 1.336 57.830 56.400 0.157 0.000 0.801 569 E CB -0.054 29.698 29.700 0.086 0.000 0.743 569 E HN 0.028 nan 8.360 nan 0.000 0.453 570 V N 1.514 121.534 119.914 0.176 0.000 2.358 570 V HA -0.245 3.879 4.120 0.005 0.000 0.246 570 V C 2.207 178.430 176.094 0.214 0.000 1.047 570 V CA 1.190 63.613 62.300 0.204 0.000 1.035 570 V CB -0.347 31.595 31.823 0.198 0.000 0.658 570 V HN 0.290 nan 8.190 nan 0.000 0.452 571 I N -0.506 120.198 120.570 0.222 0.000 2.179 571 I HA -0.248 3.925 4.170 0.005 0.000 0.242 571 I C 2.358 178.563 176.117 0.146 0.000 1.088 571 I CA 1.990 63.418 61.300 0.214 0.000 1.357 571 I CB -1.173 37.022 38.000 0.324 0.000 1.051 571 I HN 0.355 nan 8.210 nan 0.000 0.409 572 F N 2.748 122.689 119.950 -0.014 0.000 2.102 572 F HA -0.230 4.300 4.527 0.005 0.000 0.298 572 F C 2.270 177.930 175.800 -0.234 0.000 1.105 572 F CA 1.717 59.485 58.000 -0.387 0.000 1.239 572 F CB -0.347 38.311 39.000 -0.570 0.000 0.991 572 F HN 0.119 nan 8.300 nan 0.000 0.474 573 N N 0.459 119.190 118.700 0.052 0.000 2.443 573 N HA -0.168 4.575 4.740 0.005 0.000 0.184 573 N C 1.716 177.154 175.510 -0.121 0.000 1.037 573 N CA 1.118 54.154 53.050 -0.023 0.000 0.896 573 N CB -0.450 38.098 38.487 0.102 0.000 0.959 573 N HN 0.577 nan 8.380 nan 0.000 0.442 574 E N 0.465 120.594 120.200 -0.120 0.000 2.122 574 E HA -0.002 4.351 4.350 0.005 0.000 0.190 574 E C 1.505 177.980 176.600 -0.209 0.000 0.977 574 E CA 0.475 56.777 56.400 -0.163 0.000 0.820 574 E CB 0.210 29.803 29.700 -0.177 0.000 0.770 574 E HN 0.476 nan 8.360 nan 0.000 0.462 575 I N -1.431 118.982 120.570 -0.263 0.000 3.956 575 I HA 0.157 4.330 4.170 0.005 0.000 0.333 575 I C 2.058 177.948 176.117 -0.379 0.000 1.302 575 I CA -0.272 60.879 61.300 -0.250 0.000 1.122 575 I CB 0.079 37.986 38.000 -0.155 0.000 1.013 575 I HN -0.106 nan 8.210 nan 0.000 0.405 576 R N 0.810 120.959 120.500 -0.585 0.000 2.096 576 R HA -0.119 4.224 4.340 0.005 0.000 0.235 576 R C 0.946 177.020 176.300 -0.376 0.000 1.127 576 R CA 1.781 57.439 56.100 -0.737 0.000 0.968 576 R CB -0.845 28.865 30.300 -0.984 0.000 0.861 576 R HN 0.232 nan 8.270 nan 0.000 0.440 577 D N 1.104 121.347 120.400 -0.261 0.000 2.310 577 D HA -0.086 4.557 4.640 0.005 0.000 0.212 577 D C 0.079 176.310 176.300 -0.116 0.000 0.965 577 D CA 1.090 54.996 54.000 -0.157 0.000 0.879 577 D CB -0.104 40.624 40.800 -0.120 0.000 0.921 577 D HN 0.360 nan 8.370 nan 0.000 0.510 578 D N -0.833 119.491 120.400 -0.126 0.000 2.525 578 D HA 0.254 4.897 4.640 0.005 0.000 0.229 578 D C 1.445 177.714 176.300 -0.052 0.000 1.202 578 D CA -0.104 53.853 54.000 -0.071 0.000 0.828 578 D CB 0.355 41.119 40.800 -0.059 0.000 1.008 578 D HN -0.014 nan 8.370 nan 0.000 0.493 579 A N 0.733 123.507 122.820 -0.077 0.000 1.877 579 A HA -0.155 4.168 4.320 0.005 0.000 0.216 579 A C 1.997 179.641 177.584 0.100 0.000 1.186 579 A CA 0.791 52.816 52.037 -0.020 0.000 0.620 579 A CB -0.323 18.627 19.000 -0.083 0.000 0.822 579 A HN 0.183 nan 8.150 nan 0.000 0.443 580 I N 0.210 120.846 120.570 0.110 0.000 2.118 580 I HA -0.260 3.913 4.170 0.005 0.000 0.241 580 I C 2.484 178.650 176.117 0.082 0.000 1.070 580 I CA 2.050 63.433 61.300 0.139 0.000 1.327 580 I CB -1.386 36.676 38.000 0.103 0.000 1.034 580 I HN 0.614 nan 8.210 nan 0.000 0.405 581 E N 0.939 121.167 120.200 0.048 0.000 2.058 581 E HA -0.223 4.130 4.350 0.005 0.000 0.194 581 E C 2.456 179.081 176.600 0.041 0.000 0.997 581 E CA 1.203 57.623 56.400 0.034 0.000 0.801 581 E CB -0.077 29.633 29.700 0.016 0.000 0.746 581 E HN 0.438 nan 8.360 nan 0.000 0.450 582 L N 0.594 121.846 121.223 0.048 0.000 2.079 582 L HA -0.173 4.170 4.340 0.005 0.000 0.210 582 L C 2.685 179.597 176.870 0.069 0.000 1.081 582 L CA 1.100 55.976 54.840 0.061 0.000 0.752 582 L CB -0.374 41.731 42.059 0.077 0.000 0.896 582 L HN 0.125 nan 8.230 nan 0.000 0.433 583 S N 0.086 115.844 115.700 0.098 0.000 2.400 583 S HA -0.131 4.342 4.470 0.005 0.000 0.232 583 S C 1.565 176.201 174.600 0.060 0.000 1.025 583 S CA 1.211 59.469 58.200 0.097 0.000 0.993 583 S CB -0.263 63.013 63.200 0.126 0.000 0.808 583 S HN 0.477 nan 8.310 nan 0.000 0.478 584 N N 1.208 119.944 118.700 0.061 0.000 2.422 584 N HA 0.048 4.791 4.740 0.005 0.000 0.181 584 N C 0.160 175.745 175.510 0.126 0.000 1.080 584 N CA 0.300 53.404 53.050 0.090 0.000 0.893 584 N CB -0.078 38.442 38.487 0.055 0.000 0.973 584 N HN 0.438 nan 8.380 nan 0.000 0.456 585 D N 0.391 120.795 120.400 0.005 0.000 2.255 585 D HA 0.005 4.648 4.640 0.005 0.000 0.249 585 D C 1.189 177.211 176.300 -0.463 0.000 1.078 585 D CA -0.212 53.712 54.000 -0.125 0.000 0.896 585 D CB 2.470 43.234 40.800 -0.060 0.000 1.194 585 D HN -0.206 nan 8.370 nan 0.000 0.429 586 V N 4.362 123.783 119.914 -0.821 0.000 2.469 586 V HA -0.215 3.908 4.120 0.005 0.000 0.251 586 V C 1.283 176.904 176.094 -0.788 0.000 1.064 586 V CA 1.760 63.214 62.300 -1.410 0.000 1.066 586 V CB -0.443 30.598 31.823 -1.303 0.000 0.667 586 V HN 0.598 nan 8.190 nan 0.000 0.461 587 F N -0.662 119.189 119.950 -0.164 0.000 2.680 587 F HA 0.342 4.872 4.527 0.005 0.000 0.290 587 F C 2.267 178.144 175.800 0.127 0.000 1.114 587 F CA 0.450 58.485 58.000 0.058 0.000 1.333 587 F CB -0.240 38.767 39.000 0.013 0.000 1.091 587 F HN 0.194 nan 8.300 nan 0.000 0.606 588 G N 0.927 109.829 108.800 0.170 0.000 2.534 588 G HA2 -0.252 3.711 3.960 0.005 0.000 0.217 588 G HA3 -0.252 3.711 3.960 0.005 0.000 0.217 588 G C 1.176 176.147 174.900 0.119 0.000 1.128 588 G CA 0.971 46.166 45.100 0.158 0.000 0.784 588 G HN 0.494 nan 8.290 nan 0.000 0.542 589 N N -0.741 117.948 118.700 -0.020 0.000 2.331 589 N HA -0.121 4.622 4.740 0.005 0.000 0.180 589 N C 1.682 177.155 175.510 -0.062 0.000 1.019 589 N CA 0.895 53.898 53.050 -0.079 0.000 0.881 589 N CB -0.567 37.807 38.487 -0.189 0.000 0.972 589 N HN 0.405 nan 8.380 nan 0.000 0.435 590 Y N 0.211 120.576 120.300 0.108 0.000 2.274 590 Y HA -0.032 4.521 4.550 0.005 0.000 0.290 590 Y C 2.301 178.282 175.900 0.135 0.000 1.145 590 Y CA 0.666 58.837 58.100 0.118 0.000 1.203 590 Y CB -0.211 38.310 38.460 0.102 0.000 0.984 590 Y HN -0.006 nan 8.280 nan 0.000 0.533 591 V N -0.203 119.891 119.914 0.300 0.000 2.453 591 V HA -0.247 3.876 4.120 0.005 0.000 0.247 591 V C 2.137 178.430 176.094 0.331 0.000 1.048 591 V CA 1.126 63.582 62.300 0.262 0.000 1.049 591 V CB -0.479 31.505 31.823 0.268 0.000 0.672 591 V HN 0.339 nan 8.190 nan 0.000 0.457 592 I N 0.122 120.881 120.570 0.315 0.000 2.226 592 I HA -0.250 3.923 4.170 0.005 0.000 0.245 592 I C 2.572 178.916 176.117 0.379 0.000 1.100 592 I CA 1.518 63.030 61.300 0.353 0.000 1.374 592 I CB -1.524 36.662 38.000 0.310 0.000 1.057 592 I HN 0.429 nan 8.210 nan 0.000 0.413 593 Q N 0.516 120.513 119.800 0.328 0.000 2.096 593 Q HA -0.199 4.144 4.340 0.005 0.000 0.204 593 Q C 2.126 178.253 176.000 0.213 0.000 0.982 593 Q CA 1.181 57.176 55.803 0.320 0.000 0.850 593 Q CB -0.136 28.730 28.738 0.214 0.000 0.901 593 Q HN 0.400 nan 8.270 nan 0.000 0.422 594 K N 0.146 120.642 120.400 0.161 0.000 2.211 594 K HA -0.082 4.241 4.320 0.005 0.000 0.203 594 K C 1.699 178.274 176.600 -0.043 0.000 1.050 594 K CA 0.951 57.284 56.287 0.076 0.000 0.945 594 K CB -0.178 32.354 32.500 0.054 0.000 0.732 594 K HN 0.230 nan 8.250 nan 0.000 0.451 595 F N -0.398 119.584 119.950 0.054 0.000 2.325 595 F HA -0.070 4.460 4.527 0.005 0.000 0.299 595 F C 1.864 177.530 175.800 -0.224 0.000 1.090 595 F CA 0.748 58.707 58.000 -0.069 0.000 1.392 595 F CB -0.211 38.758 39.000 -0.051 0.000 1.053 595 F HN -0.070 nan 8.300 nan 0.000 0.521 596 F N -0.128 119.853 119.950 0.052 0.000 2.234 596 F HA -0.107 4.423 4.527 0.005 0.000 0.296 596 F C 2.420 177.900 175.800 -0.533 0.000 1.089 596 F CA 1.137 59.070 58.000 -0.112 0.000 1.343 596 F CB -0.323 38.667 39.000 -0.015 0.000 1.040 596 F HN -0.072 nan 8.300 nan 0.000 0.498 597 E N -0.244 119.604 120.200 -0.585 0.000 2.076 597 E HA -0.125 4.228 4.350 0.005 0.000 0.190 597 E C 1.188 177.254 176.600 -0.891 0.000 0.979 597 E CA 1.196 56.917 56.400 -1.130 0.000 0.807 597 E CB -0.028 29.054 29.700 -1.030 0.000 0.761 597 E HN 0.408 nan 8.360 nan 0.000 0.454 598 F N -0.357 119.466 119.950 -0.212 0.000 2.706 598 F HA 0.341 4.871 4.527 0.005 0.000 0.313 598 F C 0.939 176.669 175.800 -0.117 0.000 1.096 598 F CA -0.331 57.575 58.000 -0.157 0.000 1.219 598 F CB 1.110 39.992 39.000 -0.196 0.000 1.051 598 F HN -0.040 nan 8.300 nan 0.000 0.568 599 G N 0.410 109.222 108.800 0.020 0.000 2.537 599 G HA2 0.377 4.340 3.960 0.005 0.000 0.273 599 G HA3 0.377 4.340 3.960 0.005 0.000 0.273 599 G C -0.085 174.806 174.900 -0.016 0.000 1.189 599 G CA -0.366 44.760 45.100 0.044 0.000 0.881 599 G HN 0.173 nan 8.290 nan 0.000 0.535 600 S N -0.147 115.513 115.700 -0.067 0.000 2.632 600 S HA 0.262 4.735 4.470 0.005 0.000 0.271 600 S C 1.300 175.845 174.600 -0.092 0.000 1.260 600 S CA -0.452 57.705 58.200 -0.072 0.000 1.010 600 S CB 1.909 65.055 63.200 -0.089 0.000 0.965 600 S HN 0.647 nan 8.310 nan 0.000 0.534 601 K N 0.144 120.515 120.400 -0.048 0.000 2.034 601 K HA -0.147 4.176 4.320 0.005 0.000 0.214 601 K C 1.848 178.403 176.600 -0.074 0.000 1.051 601 K CA 2.021 58.288 56.287 -0.034 0.000 0.931 601 K CB -0.421 32.072 32.500 -0.012 0.000 0.715 601 K HN 0.648 nan 8.250 nan 0.000 0.446 602 I N 1.308 121.821 120.570 -0.096 0.000 2.194 602 I HA -0.327 3.846 4.170 0.005 0.000 0.246 602 I C 2.240 178.229 176.117 -0.214 0.000 1.093 602 I CA 1.736 62.964 61.300 -0.120 0.000 1.355 602 I CB -1.194 36.739 38.000 -0.112 0.000 1.046 602 I HN 0.374 nan 8.210 nan 0.000 0.413 603 Q N 0.329 119.905 119.800 -0.373 0.000 2.083 603 Q HA -0.140 4.203 4.340 0.005 0.000 0.198 603 Q C 2.291 178.023 176.000 -0.447 0.000 0.969 603 Q CA 1.136 56.489 55.803 -0.750 0.000 0.838 603 Q CB -0.025 28.036 28.738 -1.129 0.000 0.900 603 Q HN 0.469 nan 8.270 nan 0.000 0.436 604 K N 0.539 120.772 120.400 -0.279 0.000 2.032 604 K HA -0.133 4.191 4.320 0.005 0.000 0.209 604 K C 1.786 178.354 176.600 -0.054 0.000 1.048 604 K CA 1.307 57.494 56.287 -0.166 0.000 0.927 604 K CB -0.135 32.390 32.500 0.041 0.000 0.712 604 K HN 0.157 nan 8.250 nan 0.000 0.441 605 N N 0.383 119.059 118.700 -0.040 0.000 2.149 605 N HA -0.126 4.617 4.740 0.005 0.000 0.188 605 N C 1.750 177.236 175.510 -0.039 0.000 1.019 605 N CA 1.475 54.517 53.050 -0.013 0.000 0.857 605 N CB -0.656 37.822 38.487 -0.015 0.000 0.997 605 N HN 0.157 nan 8.380 nan 0.000 0.426 606 T N 1.618 116.140 114.554 -0.054 0.000 2.777 606 T HA 0.041 4.394 4.350 0.005 0.000 0.266 606 T C 2.085 176.729 174.700 -0.093 0.000 1.040 606 T CA 0.584 62.673 62.100 -0.018 0.000 1.141 606 T CB -0.146 68.791 68.868 0.116 0.000 0.868 606 T HN 0.139 nan 8.240 nan 0.000 0.444 607 L N 0.595 121.716 121.223 -0.170 0.000 2.056 607 L HA -0.059 4.284 4.340 0.005 0.000 0.207 607 L C 2.668 179.116 176.870 -0.704 0.000 1.078 607 L CA 0.814 55.389 54.840 -0.442 0.000 0.749 607 L CB -0.757 40.983 42.059 -0.533 0.000 0.901 607 L HN 0.129 nan 8.230 nan 0.000 0.433 608 V N 0.115 119.850 119.914 -0.297 0.000 2.287 608 V HA -0.310 3.813 4.120 0.005 0.000 0.248 608 V C 1.994 178.033 176.094 -0.091 0.000 1.053 608 V CA 2.030 64.257 62.300 -0.122 0.000 1.027 608 V CB -0.566 31.309 31.823 0.086 0.000 0.646 608 V HN 0.456 nan 8.190 nan 0.000 0.447 609 D N -0.611 119.740 120.400 -0.081 0.000 2.309 609 D HA -0.150 4.493 4.640 0.005 0.000 0.212 609 D C 2.186 178.466 176.300 -0.033 0.000 0.968 609 D CA 0.857 54.837 54.000 -0.032 0.000 0.882 609 D CB -0.185 40.600 40.800 -0.025 0.000 0.918 609 D HN 0.535 nan 8.370 nan 0.000 0.503 610 Q N -1.023 118.709 119.800 -0.112 0.000 2.432 610 Q HA 0.018 4.361 4.340 0.005 0.000 0.205 610 Q C 1.022 177.126 176.000 0.174 0.000 0.945 610 Q CA 0.285 56.068 55.803 -0.034 0.000 0.924 610 Q CB 0.230 28.910 28.738 -0.096 0.000 1.016 610 Q HN 0.241 nan 8.270 nan 0.000 0.503 611 F N 1.091 121.079 119.950 0.064 0.000 2.446 611 F HA 0.132 4.662 4.527 0.005 0.000 0.292 611 F C 0.764 176.582 175.800 0.029 0.000 1.096 611 F CA 0.042 58.075 58.000 0.055 0.000 1.438 611 F CB -0.158 38.889 39.000 0.079 0.000 1.107 611 F HN -0.209 nan 8.300 nan 0.000 0.546 612 K N 0.566 121.089 120.400 0.205 0.000 2.504 612 K HA 0.189 4.512 4.320 0.005 0.000 0.278 612 K C 1.247 177.894 176.600 0.079 0.000 1.025 612 K CA 1.004 57.357 56.287 0.110 0.000 1.093 612 K CB -0.325 32.216 32.500 0.069 0.000 0.873 612 K HN 0.425 nan 8.250 nan 0.000 0.483 613 G N 2.886 111.716 108.800 0.050 0.000 2.176 613 G HA2 -0.256 3.707 3.960 0.005 0.000 0.253 613 G HA3 -0.256 3.707 3.960 0.005 0.000 0.253 613 G C 0.316 175.231 174.900 0.025 0.000 0.979 613 G CA 0.105 45.222 45.100 0.027 0.000 0.641 613 G HN 0.733 nan 8.290 nan 0.000 0.530 614 N N -0.445 118.281 118.700 0.043 0.000 2.160 614 N HA 0.186 4.929 4.740 0.005 0.000 0.226 614 N C 1.936 177.436 175.510 -0.017 0.000 1.256 614 N CA -0.115 52.950 53.050 0.024 0.000 0.890 614 N CB 0.020 38.543 38.487 0.060 0.000 1.116 614 N HN 0.170 nan 8.380 nan 0.000 0.517 615 M N 1.592 121.183 119.600 -0.015 0.000 2.088 615 M HA -0.170 4.313 4.480 0.005 0.000 0.256 615 M C 2.145 178.400 176.300 -0.075 0.000 1.071 615 M CA 1.756 57.022 55.300 -0.056 0.000 1.097 615 M CB -0.670 31.909 32.600 -0.035 0.000 1.315 615 M HN 0.108 nan 8.290 nan 0.000 0.406 616 K N -0.276 120.089 120.400 -0.058 0.000 2.009 616 K HA -0.249 4.074 4.320 0.005 0.000 0.210 616 K C 2.081 178.641 176.600 -0.067 0.000 1.049 616 K CA 1.997 58.248 56.287 -0.060 0.000 0.929 616 K CB -0.220 32.249 32.500 -0.051 0.000 0.714 616 K HN 0.389 nan 8.250 nan 0.000 0.440 617 Q N 0.519 120.284 119.800 -0.059 0.000 2.061 617 Q HA -0.181 4.162 4.340 0.005 0.000 0.204 617 Q C 2.115 178.067 176.000 -0.080 0.000 0.984 617 Q CA 1.790 57.557 55.803 -0.059 0.000 0.846 617 Q CB -0.113 28.600 28.738 -0.041 0.000 0.902 617 Q HN 0.367 nan 8.270 nan 0.000 0.421 618 L N 0.137 121.298 121.223 -0.104 0.000 2.046 618 L HA -0.168 4.175 4.340 0.005 0.000 0.208 618 L C 2.534 179.313 176.870 -0.150 0.000 1.077 618 L CA 1.197 55.947 54.840 -0.149 0.000 0.747 618 L CB -0.378 41.529 42.059 -0.254 0.000 0.896 618 L HN 0.180 nan 8.230 nan 0.000 0.432 619 S N -0.095 115.523 115.700 -0.137 0.000 2.447 619 S HA -0.035 4.438 4.470 0.005 0.000 0.233 619 S C 1.845 176.378 174.600 -0.112 0.000 1.006 619 S CA 0.960 59.085 58.200 -0.125 0.000 0.957 619 S CB -0.127 63.010 63.200 -0.104 0.000 0.773 619 S HN 0.312 nan 8.310 nan 0.000 0.507 620 L N 0.641 121.803 121.223 -0.102 0.000 2.509 620 L HA 0.134 4.477 4.340 0.005 0.000 0.222 620 L C 0.791 177.593 176.870 -0.114 0.000 1.123 620 L CA 0.324 55.106 54.840 -0.096 0.000 0.856 620 L CB -0.164 41.849 42.059 -0.076 0.000 0.985 620 L HN 0.213 nan 8.230 nan 0.000 0.456 621 Q N 0.170 119.897 119.800 -0.122 0.000 2.327 621 Q HA 0.047 4.390 4.340 0.005 0.000 0.254 621 Q C 1.048 176.925 176.000 -0.205 0.000 0.952 621 Q CA -0.158 55.559 55.803 -0.144 0.000 0.884 621 Q CB 1.656 30.330 28.738 -0.108 0.000 1.224 621 Q HN 0.181 nan 8.270 nan 0.000 0.422 622 M N 2.274 121.683 119.600 -0.319 0.000 2.159 622 M HA -0.219 4.264 4.480 0.005 0.000 0.263 622 M C 0.471 176.479 176.300 -0.487 0.000 1.063 622 M CA 1.940 56.953 55.300 -0.478 0.000 1.110 622 M CB 0.175 32.340 32.600 -0.726 0.000 1.374 622 M HN 0.752 nan 8.290 nan 0.000 0.411 623 Y N -1.229 118.994 120.300 -0.128 0.000 2.353 623 Y HA 0.226 4.779 4.550 0.005 0.000 0.294 623 Y C 2.504 178.314 175.900 -0.150 0.000 1.135 623 Y CA 0.287 58.295 58.100 -0.152 0.000 1.176 623 Y CB -0.431 37.938 38.460 -0.151 0.000 1.124 623 Y HN 0.273 nan 8.280 nan 0.000 0.537 624 A N 0.191 123.016 122.820 0.009 0.000 2.024 624 A HA -0.251 4.072 4.320 0.005 0.000 0.220 624 A C 2.209 179.715 177.584 -0.131 0.000 1.164 624 A CA 1.700 53.696 52.037 -0.068 0.000 0.643 624 A CB -1.544 17.399 19.000 -0.095 0.000 0.806 624 A HN 0.767 nan 8.150 nan 0.000 0.451 625 C N -0.881 118.339 119.300 -0.133 0.000 2.422 625 C HA -0.005 4.458 4.460 0.005 0.000 0.279 625 C C 2.518 177.430 174.990 -0.130 0.000 1.305 625 C CA 0.777 59.708 59.018 -0.145 0.000 1.757 625 C CB -1.211 26.442 27.740 -0.144 0.000 1.962 625 C HN 0.528 nan 8.230 nan 0.000 0.499 626 R N 1.319 121.753 120.500 -0.109 0.000 2.115 626 R HA 0.026 4.369 4.340 0.005 0.000 0.230 626 R C 2.292 178.554 176.300 -0.064 0.000 1.111 626 R CA 1.216 57.261 56.100 -0.092 0.000 0.976 626 R CB -1.173 29.071 30.300 -0.094 0.000 0.870 626 R HN 0.581 nan 8.270 nan 0.000 0.445 627 V N 1.553 121.433 119.914 -0.056 0.000 2.379 627 V HA -0.177 3.946 4.120 0.005 0.000 0.245 627 V C 2.423 178.465 176.094 -0.087 0.000 1.044 627 V CA 1.205 63.511 62.300 0.010 0.000 1.036 627 V CB -0.366 31.502 31.823 0.075 0.000 0.664 627 V HN 0.089 nan 8.190 nan 0.000 0.453 628 I N 0.023 120.476 120.570 -0.196 0.000 2.226 628 I HA -0.267 3.906 4.170 0.005 0.000 0.245 628 I C 2.567 178.581 176.117 -0.172 0.000 1.100 628 I CA 1.650 62.804 61.300 -0.244 0.000 1.374 628 I CB -1.266 36.585 38.000 -0.248 0.000 1.057 628 I HN 0.436 nan 8.210 nan 0.000 0.413 629 Q N 0.133 119.858 119.800 -0.125 0.000 2.124 629 Q HA -0.255 4.088 4.340 0.005 0.000 0.202 629 Q C 2.213 178.169 176.000 -0.073 0.000 0.977 629 Q CA 1.697 57.445 55.803 -0.092 0.000 0.850 629 Q CB -0.079 28.617 28.738 -0.071 0.000 0.901 629 Q HN 0.254 nan 8.270 nan 0.000 0.429 630 K N 0.558 120.928 120.400 -0.050 0.000 2.097 630 K HA -0.065 4.258 4.320 0.005 0.000 0.205 630 K C 1.787 178.358 176.600 -0.048 0.000 1.050 630 K CA 1.184 57.491 56.287 0.034 0.000 0.938 630 K CB -0.272 32.290 32.500 0.103 0.000 0.718 630 K HN 0.184 nan 8.250 nan 0.000 0.442 631 A N 0.717 123.316 122.820 -0.368 0.000 1.902 631 A HA -0.109 4.214 4.320 0.005 0.000 0.217 631 A C 2.122 179.526 177.584 -0.301 0.000 1.181 631 A CA 1.510 53.074 52.037 -0.788 0.000 0.623 631 A CB -0.730 17.622 19.000 -1.080 0.000 0.818 631 A HN 0.311 nan 8.150 nan 0.000 0.443 632 L N -0.737 120.375 121.223 -0.184 0.000 2.079 632 L HA -0.236 4.107 4.340 0.005 0.000 0.210 632 L C 2.546 179.351 176.870 -0.108 0.000 1.081 632 L CA 1.710 56.483 54.840 -0.113 0.000 0.752 632 L CB -0.642 41.356 42.059 -0.102 0.000 0.896 632 L HN 0.479 nan 8.230 nan 0.000 0.433 633 E N -0.925 119.201 120.200 -0.123 0.000 2.160 633 E HA -0.220 4.133 4.350 0.005 0.000 0.195 633 E C 1.622 178.003 176.600 -0.365 0.000 0.991 633 E CA 1.446 57.700 56.400 -0.242 0.000 0.810 633 E CB 0.066 29.603 29.700 -0.272 0.000 0.742 633 E HN 0.536 nan 8.360 nan 0.000 0.466 634 Y N -0.533 119.732 120.300 -0.058 0.000 2.444 634 Y HA 0.195 4.748 4.550 0.005 0.000 0.252 634 Y C 1.212 177.138 175.900 0.044 0.000 1.091 634 Y CA -0.484 57.620 58.100 0.007 0.000 1.276 634 Y CB 0.467 38.971 38.460 0.072 0.000 1.170 634 Y HN -0.026 nan 8.280 nan 0.000 0.517 635 I N -0.877 119.778 120.570 0.141 0.000 3.110 635 I HA 0.323 4.496 4.170 0.005 0.000 0.314 635 I C -0.046 176.114 176.117 0.071 0.000 1.020 635 I CA -1.230 60.151 61.300 0.135 0.000 1.169 635 I CB 0.579 38.656 38.000 0.128 0.000 1.437 635 I HN -0.008 nan 8.210 nan 0.000 0.595 636 D N 1.207 121.648 120.400 0.068 0.000 2.339 636 D HA 0.071 4.714 4.640 0.005 0.000 0.245 636 D C 1.146 177.464 176.300 0.030 0.000 1.115 636 D CA -0.124 53.901 54.000 0.043 0.000 0.917 636 D CB 1.462 42.287 40.800 0.041 0.000 1.192 636 D HN 0.725 nan 8.370 nan 0.000 0.428 637 S N 2.000 117.711 115.700 0.019 0.000 2.387 637 S HA -0.304 4.169 4.470 0.005 0.000 0.230 637 S C 1.329 175.942 174.600 0.021 0.000 1.035 637 S CA 1.072 59.280 58.200 0.013 0.000 1.014 637 S CB -0.595 62.611 63.200 0.010 0.000 0.836 637 S HN 0.539 nan 8.310 nan 0.000 0.466 638 N N 1.659 120.374 118.700 0.026 0.000 2.244 638 N HA -0.028 4.715 4.740 0.005 0.000 0.183 638 N C 1.968 177.499 175.510 0.035 0.000 1.016 638 N CA 1.341 54.408 53.050 0.029 0.000 0.866 638 N CB -0.491 38.012 38.487 0.027 0.000 0.980 638 N HN 0.661 nan 8.380 nan 0.000 0.430 639 Q N 0.435 120.259 119.800 0.040 0.000 2.172 639 Q HA 0.062 4.405 4.340 0.005 0.000 0.200 639 Q C 2.028 178.057 176.000 0.048 0.000 0.964 639 Q CA 0.741 56.575 55.803 0.051 0.000 0.855 639 Q CB 0.096 28.875 28.738 0.068 0.000 0.918 639 Q HN 0.310 nan 8.270 nan 0.000 0.444 640 R N 0.181 120.701 120.500 0.033 0.000 2.082 640 R HA -0.173 4.170 4.340 0.005 0.000 0.234 640 R C 2.240 178.559 176.300 0.032 0.000 1.136 640 R CA 1.508 57.620 56.100 0.020 0.000 0.935 640 R CB -0.449 29.851 30.300 -0.001 0.000 0.842 640 R HN 0.204 nan 8.270 nan 0.000 0.430 641 I N 1.365 121.958 120.570 0.039 0.000 2.315 641 I HA -0.214 3.959 4.170 0.005 0.000 0.248 641 I C 2.113 178.264 176.117 0.055 0.000 1.117 641 I CA 1.574 62.911 61.300 0.063 0.000 1.404 641 I CB -0.354 37.686 38.000 0.066 0.000 1.071 641 I HN 0.194 nan 8.210 nan 0.000 0.419 642 E N 0.220 120.445 120.200 0.041 0.000 2.058 642 E HA -0.238 4.115 4.350 0.005 0.000 0.194 642 E C 2.273 178.890 176.600 0.027 0.000 0.997 642 E CA 1.679 58.097 56.400 0.031 0.000 0.801 642 E CB -0.205 29.516 29.700 0.035 0.000 0.746 642 E HN 0.571 nan 8.360 nan 0.000 0.450 643 L N 0.062 121.310 121.223 0.042 0.000 2.027 643 L HA -0.157 4.186 4.340 0.005 0.000 0.206 643 L C 2.544 179.424 176.870 0.016 0.000 1.074 643 L CA 0.688 55.553 54.840 0.041 0.000 0.745 643 L CB -0.283 41.814 42.059 0.063 0.000 0.898 643 L HN 0.108 nan 8.230 nan 0.000 0.433 644 V N 0.023 119.956 119.914 0.031 0.000 2.490 644 V HA -0.273 3.850 4.120 0.005 0.000 0.250 644 V C 2.385 178.488 176.094 0.015 0.000 1.061 644 V CA 1.312 63.645 62.300 0.054 0.000 1.064 644 V CB -0.353 31.538 31.823 0.113 0.000 0.670 644 V HN 0.330 nan 8.190 nan 0.000 0.461 645 L N -0.122 121.078 121.223 -0.039 0.000 2.263 645 L HA -0.220 4.123 4.340 0.005 0.000 0.216 645 L C 2.363 179.080 176.870 -0.256 0.000 1.111 645 L CA 1.560 56.258 54.840 -0.238 0.000 0.773 645 L CB -0.438 41.534 42.059 -0.144 0.000 0.906 645 L HN 0.421 nan 8.230 nan 0.000 0.439 646 E N -0.700 119.421 120.200 -0.132 0.000 2.482 646 E HA -0.089 4.264 4.350 0.005 0.000 0.196 646 E C 1.543 178.073 176.600 -0.116 0.000 1.047 646 E CA 0.440 56.775 56.400 -0.108 0.000 0.869 646 E CB 0.113 29.780 29.700 -0.055 0.000 0.836 646 E HN 0.541 nan 8.360 nan 0.000 0.520 647 L N 0.439 121.585 121.223 -0.128 0.000 2.667 647 L HA 0.072 4.415 4.340 0.005 0.000 0.232 647 L C 2.060 178.855 176.870 -0.123 0.000 1.138 647 L CA -0.035 54.755 54.840 -0.084 0.000 0.921 647 L CB 0.166 42.217 42.059 -0.013 0.000 1.180 647 L HN 0.079 nan 8.230 nan 0.000 0.487 648 S N -1.387 114.112 115.700 -0.335 0.000 2.442 648 S HA -0.147 4.326 4.470 0.005 0.000 0.236 648 S C 1.077 175.575 174.600 -0.170 0.000 1.007 648 S CA 1.085 58.965 58.200 -0.532 0.000 0.965 648 S CB -0.135 62.518 63.200 -0.911 0.000 0.773 648 S HN 0.430 nan 8.310 nan 0.000 0.504 649 D N 0.316 120.645 120.400 -0.120 0.000 2.440 649 D HA 0.270 4.913 4.640 0.005 0.000 0.216 649 D C 0.052 176.325 176.300 -0.045 0.000 1.150 649 D CA 0.119 54.081 54.000 -0.064 0.000 0.832 649 D CB 0.766 41.526 40.800 -0.068 0.000 0.992 649 D HN 0.412 nan 8.370 nan 0.000 0.502 650 S N -0.325 115.351 115.700 -0.040 0.000 2.937 650 S HA 0.090 4.563 4.470 0.005 0.000 0.252 650 S C 1.858 176.439 174.600 -0.031 0.000 1.022 650 S CA -0.259 57.917 58.200 -0.041 0.000 1.079 650 S CB 1.171 64.343 63.200 -0.047 0.000 1.035 650 S HN -0.035 nan 8.310 nan 0.000 0.594 651 V N 2.205 122.116 119.914 -0.005 0.000 2.231 651 V HA -0.229 3.894 4.120 0.005 0.000 0.248 651 V C 2.266 178.333 176.094 -0.044 0.000 1.054 651 V CA 1.986 64.290 62.300 0.005 0.000 1.015 651 V CB -0.665 31.191 31.823 0.055 0.000 0.638 651 V HN 0.494 nan 8.190 nan 0.000 0.444 652 L N -0.402 120.773 121.223 -0.081 0.000 2.013 652 L HA -0.308 4.035 4.340 0.005 0.000 0.212 652 L C 2.731 179.540 176.870 -0.102 0.000 1.073 652 L CA 2.285 57.048 54.840 -0.129 0.000 0.753 652 L CB -0.647 41.279 42.059 -0.221 0.000 0.890 652 L HN 0.465 nan 8.230 nan 0.000 0.432 653 Q N -0.539 119.211 119.800 -0.083 0.000 2.096 653 Q HA -0.253 4.090 4.340 0.005 0.000 0.204 653 Q C 2.336 178.303 176.000 -0.056 0.000 0.982 653 Q CA 1.544 57.307 55.803 -0.066 0.000 0.850 653 Q CB 0.078 28.782 28.738 -0.056 0.000 0.901 653 Q HN 0.420 nan 8.270 nan 0.000 0.422 654 M N 0.170 119.737 119.600 -0.055 0.000 2.132 654 M HA -0.129 4.354 4.480 0.005 0.000 0.263 654 M C 2.185 178.447 176.300 -0.064 0.000 1.065 654 M CA 1.226 56.492 55.300 -0.057 0.000 1.122 654 M CB -0.726 31.845 32.600 -0.049 0.000 1.365 654 M HN 0.313 nan 8.290 nan 0.000 0.411 655 I N -0.255 120.280 120.570 -0.059 0.000 2.493 655 I HA -0.266 3.907 4.170 0.005 0.000 0.254 655 I C 1.972 178.106 176.117 0.029 0.000 1.160 655 I CA 1.116 62.389 61.300 -0.044 0.000 1.445 655 I CB -0.412 37.557 38.000 -0.051 0.000 1.086 655 I HN 0.336 nan 8.210 nan 0.000 0.433 656 K N 0.228 120.626 120.400 -0.003 0.000 2.361 656 K HA -0.015 4.308 4.320 0.005 0.000 0.196 656 K C 0.332 177.052 176.600 0.200 0.000 1.039 656 K CA 0.127 56.447 56.287 0.055 0.000 1.001 656 K CB -0.079 32.369 32.500 -0.086 0.000 0.795 656 K HN 0.180 nan 8.250 nan 0.000 0.495 657 D N 1.058 121.490 120.400 0.054 0.000 2.350 657 D HA -0.042 4.601 4.640 0.005 0.000 0.249 657 D C 0.948 177.169 176.300 -0.132 0.000 1.119 657 D CA 0.093 54.096 54.000 0.004 0.000 0.886 657 D CB 1.173 41.944 40.800 -0.049 0.000 1.195 657 D HN -0.034 nan 8.370 nan 0.000 0.437 658 Q N 2.449 122.208 119.800 -0.069 0.000 2.248 658 Q HA -0.211 4.132 4.340 0.005 0.000 0.208 658 Q C 0.588 176.471 176.000 -0.195 0.000 0.984 658 Q CA 1.399 57.080 55.803 -0.204 0.000 0.875 658 Q CB 0.191 28.925 28.738 -0.007 0.000 0.910 658 Q HN 0.510 nan 8.270 nan 0.000 0.433 659 N N -1.470 117.147 118.700 -0.138 0.000 2.482 659 N HA 0.023 4.766 4.740 0.005 0.000 0.179 659 N C 1.536 176.997 175.510 -0.083 0.000 1.039 659 N CA 0.976 53.959 53.050 -0.111 0.000 0.884 659 N CB -0.183 38.221 38.487 -0.138 0.000 1.113 659 N HN 0.252 nan 8.380 nan 0.000 0.440 660 G N 1.729 110.465 108.800 -0.107 0.000 2.484 660 G HA2 -0.241 3.722 3.960 0.005 0.000 0.218 660 G HA3 -0.241 3.722 3.960 0.005 0.000 0.218 660 G C 1.380 176.211 174.900 -0.116 0.000 1.130 660 G CA 0.933 45.975 45.100 -0.097 0.000 0.784 660 G HN 0.553 nan 8.290 nan 0.000 0.543 661 N N -0.729 117.854 118.700 -0.195 0.000 2.309 661 N HA -0.130 4.613 4.740 0.005 0.000 0.182 661 N C 1.787 177.135 175.510 -0.270 0.000 1.018 661 N CA 1.194 54.088 53.050 -0.260 0.000 0.876 661 N CB -0.545 37.693 38.487 -0.415 0.000 0.972 661 N HN 0.392 nan 8.380 nan 0.000 0.434 662 H N -0.515 118.427 119.070 -0.214 0.000 2.428 662 H HA 0.069 4.628 4.556 0.005 0.000 0.296 662 H C 1.867 177.108 175.328 -0.145 0.000 1.062 662 H CA 1.276 57.221 56.048 -0.171 0.000 1.350 662 H CB 0.280 29.943 29.762 -0.166 0.000 1.403 662 H HN 0.159 nan 8.280 nan 0.000 0.533 663 V N 1.457 121.359 119.914 -0.021 0.000 2.358 663 V HA -0.206 3.917 4.120 0.005 0.000 0.246 663 V C 2.614 178.661 176.094 -0.078 0.000 1.047 663 V CA 0.950 63.214 62.300 -0.060 0.000 1.035 663 V CB -0.345 31.435 31.823 -0.072 0.000 0.658 663 V HN 0.266 nan 8.190 nan 0.000 0.452 664 I N 0.146 120.664 120.570 -0.086 0.000 2.118 664 I HA -0.312 3.861 4.170 0.005 0.000 0.241 664 I C 2.616 178.654 176.117 -0.132 0.000 1.070 664 I CA 1.808 63.051 61.300 -0.095 0.000 1.327 664 I CB -1.392 36.551 38.000 -0.094 0.000 1.034 664 I HN 0.436 nan 8.210 nan 0.000 0.405 665 Q N 0.165 119.875 119.800 -0.150 0.000 2.061 665 Q HA -0.266 4.077 4.340 0.005 0.000 0.204 665 Q C 2.255 178.138 176.000 -0.195 0.000 0.984 665 Q CA 1.866 57.562 55.803 -0.179 0.000 0.846 665 Q CB -0.168 28.464 28.738 -0.178 0.000 0.902 665 Q HN 0.236 nan 8.270 nan 0.000 0.421 666 K N 0.926 121.240 120.400 -0.143 0.000 2.032 666 K HA -0.147 4.176 4.320 0.005 0.000 0.209 666 K C 1.804 178.301 176.600 -0.171 0.000 1.048 666 K CA 1.595 57.798 56.287 -0.141 0.000 0.927 666 K CB -0.597 31.846 32.500 -0.095 0.000 0.712 666 K HN 0.205 nan 8.250 nan 0.000 0.441 667 A N 0.585 123.318 122.820 -0.145 0.000 1.908 667 A HA -0.132 4.191 4.320 0.005 0.000 0.218 667 A C 2.292 179.754 177.584 -0.203 0.000 1.181 667 A CA 1.888 53.844 52.037 -0.134 0.000 0.627 667 A CB -0.726 18.226 19.000 -0.081 0.000 0.818 667 A HN 0.366 nan 8.150 nan 0.000 0.445 668 I N -0.527 119.885 120.570 -0.263 0.000 2.361 668 I HA -0.251 3.922 4.170 0.005 0.000 0.251 668 I C 2.373 178.078 176.117 -0.687 0.000 1.133 668 I CA 1.570 62.642 61.300 -0.381 0.000 1.413 668 I CB -0.361 37.427 38.000 -0.353 0.000 1.073 668 I HN 0.414 nan 8.210 nan 0.000 0.424 669 E N -0.030 119.760 120.200 -0.684 0.000 2.152 669 E HA -0.150 4.203 4.350 0.005 0.000 0.192 669 E C 2.018 178.394 176.600 -0.374 0.000 0.983 669 E CA 1.718 57.636 56.400 -0.804 0.000 0.818 669 E CB 0.025 29.465 29.700 -0.434 0.000 0.758 669 E HN 0.578 nan 8.360 nan 0.000 0.467 670 T N -1.933 112.472 114.554 -0.248 0.000 3.014 670 T HA 0.242 4.595 4.350 0.005 0.000 0.250 670 T C 0.687 175.332 174.700 -0.092 0.000 1.060 670 T CA -0.147 61.873 62.100 -0.133 0.000 1.040 670 T CB 0.194 68.992 68.868 -0.118 0.000 0.971 670 T HN -0.112 nan 8.240 nan 0.000 0.497 671 I N 1.981 122.484 120.570 -0.111 0.000 2.509 671 I HA 0.443 4.616 4.170 0.005 0.000 0.293 671 I C -2.785 173.302 176.117 -0.050 0.000 1.020 671 I CA -3.124 58.139 61.300 -0.062 0.000 1.088 671 I CB 2.277 40.245 38.000 -0.053 0.000 1.267 671 I HN -0.183 nan 8.210 nan 0.000 0.430 672 P HA 0.075 nan 4.420 nan 0.000 0.266 672 P C 0.768 178.060 177.300 -0.014 0.000 1.215 672 P CA -0.088 63.020 63.100 0.013 0.000 0.763 672 P CB 0.667 32.378 31.700 0.018 0.000 0.806 673 I N 4.619 125.186 120.570 -0.005 0.000 2.315 673 I HA -0.295 3.878 4.170 0.005 0.000 0.251 673 I C 1.978 178.060 176.117 -0.058 0.000 1.125 673 I CA 1.604 62.877 61.300 -0.046 0.000 1.392 673 I CB -0.543 37.453 38.000 -0.007 0.000 1.065 673 I HN 0.473 nan 8.210 nan 0.000 0.424 674 E N 0.324 120.510 120.200 -0.022 0.000 2.219 674 E HA -0.299 4.054 4.350 0.005 0.000 0.198 674 E C 1.719 178.308 176.600 -0.017 0.000 0.998 674 E CA 1.521 57.912 56.400 -0.015 0.000 0.818 674 E CB -0.590 29.112 29.700 0.004 0.000 0.741 674 E HN 0.534 nan 8.360 nan 0.000 0.477 675 K N 0.321 120.709 120.400 -0.020 0.000 2.444 675 K HA 0.168 4.491 4.320 0.005 0.000 0.193 675 K C 0.662 177.248 176.600 -0.024 0.000 1.024 675 K CA 0.207 56.499 56.287 0.007 0.000 1.077 675 K CB 0.329 32.844 32.500 0.024 0.000 0.833 675 K HN 0.173 nan 8.250 nan 0.000 0.517 676 L N 1.080 122.195 121.223 -0.181 0.000 2.999 676 L HA 0.203 4.546 4.340 0.005 0.000 0.263 676 L C -2.045 174.443 176.870 -0.636 0.000 1.320 676 L CA -1.223 53.275 54.840 -0.570 0.000 0.913 676 L CB 0.778 42.536 42.059 -0.502 0.000 1.296 676 L HN -0.104 nan 8.230 nan 0.000 0.546 677 P HA -0.175 nan 4.420 nan 0.000 0.218 677 P C 1.463 178.671 177.300 -0.153 0.000 1.149 677 P CA 1.146 64.156 63.100 -0.150 0.000 0.817 677 P CB -0.007 31.699 31.700 0.009 0.000 0.785 678 F N -2.129 117.818 119.950 -0.005 0.000 2.641 678 F HA 0.050 4.580 4.527 0.005 0.000 0.298 678 F C 1.781 177.573 175.800 -0.014 0.000 1.146 678 F CA 0.277 58.271 58.000 -0.009 0.000 1.464 678 F CB -1.583 37.409 39.000 -0.013 0.000 1.101 678 F HN -0.157 nan 8.300 nan 0.000 0.585 679 I N 0.034 120.389 120.570 -0.358 0.000 2.130 679 I HA -0.190 3.983 4.170 0.005 0.000 0.234 679 I C 2.385 178.461 176.117 -0.069 0.000 1.067 679 I CA 0.921 62.111 61.300 -0.182 0.000 1.339 679 I CB -0.507 37.325 38.000 -0.280 0.000 1.073 679 I HN 0.204 nan 8.210 nan 0.000 0.405 680 L N 1.100 122.274 121.223 -0.081 0.000 2.046 680 L HA -0.204 4.139 4.340 0.005 0.000 0.208 680 L C 2.820 179.701 176.870 0.017 0.000 1.077 680 L CA 2.175 57.002 54.840 -0.021 0.000 0.747 680 L CB -0.683 41.363 42.059 -0.022 0.000 0.896 680 L HN 0.365 nan 8.230 nan 0.000 0.432 681 S N -2.495 113.216 115.700 0.020 0.000 2.440 681 S HA -0.148 4.325 4.470 0.005 0.000 0.238 681 S C 1.875 176.516 174.600 0.069 0.000 1.010 681 S CA 1.432 59.661 58.200 0.049 0.000 0.972 681 S CB -0.560 62.675 63.200 0.060 0.000 0.774 681 S HN 0.460 nan 8.310 nan 0.000 0.501 682 S N 0.670 116.410 115.700 0.067 0.000 2.528 682 S HA 0.322 4.795 4.470 0.005 0.000 0.219 682 S C 1.243 175.883 174.600 0.067 0.000 0.985 682 S CA 0.164 58.401 58.200 0.061 0.000 0.914 682 S CB -0.109 63.121 63.200 0.049 0.000 0.776 682 S HN 0.333 nan 8.310 nan 0.000 0.526 683 L N 1.682 122.957 121.223 0.086 0.000 2.463 683 L HA 0.157 4.500 4.340 0.005 0.000 0.219 683 L C 1.333 178.339 176.870 0.226 0.000 1.088 683 L CA 0.594 55.514 54.840 0.133 0.000 0.849 683 L CB -0.907 41.194 42.059 0.070 0.000 1.012 683 L HN 0.267 nan 8.230 nan 0.000 0.468 684 T N -1.684 112.960 114.554 0.151 0.000 2.908 684 T HA 0.370 4.723 4.350 0.005 0.000 0.301 684 T C 1.318 176.050 174.700 0.054 0.000 1.019 684 T CA 0.339 62.498 62.100 0.098 0.000 1.152 684 T CB 0.767 69.674 68.868 0.064 0.000 0.966 684 T HN 0.533 nan 8.240 nan 0.000 0.540 685 G N 2.693 111.480 108.800 -0.023 0.000 2.258 685 G HA2 -0.238 3.725 3.960 0.005 0.000 0.233 685 G HA3 -0.238 3.725 3.960 0.005 0.000 0.233 685 G C 0.647 175.357 174.900 -0.315 0.000 1.006 685 G CA 0.295 45.274 45.100 -0.202 0.000 0.620 685 G HN 0.862 nan 8.290 nan 0.000 0.511 686 H N -0.050 119.047 119.070 0.046 0.000 2.755 686 H HA 0.365 4.924 4.556 0.005 0.000 0.273 686 H C 2.551 177.936 175.328 0.095 0.000 1.055 686 H CA 0.279 56.360 56.048 0.056 0.000 1.191 686 H CB 0.472 30.248 29.762 0.024 0.000 1.536 686 H HN 0.436 nan 8.280 nan 0.000 0.529 687 I N 0.629 121.304 120.570 0.176 0.000 2.226 687 I HA -0.334 3.839 4.170 0.005 0.000 0.245 687 I C 2.528 178.724 176.117 0.132 0.000 1.100 687 I CA 1.453 62.837 61.300 0.140 0.000 1.374 687 I CB -0.318 37.759 38.000 0.128 0.000 1.057 687 I HN 0.150 nan 8.210 nan 0.000 0.413 688 Y N 1.064 121.397 120.300 0.056 0.000 2.163 688 Y HA -0.332 4.221 4.550 0.005 0.000 0.288 688 Y C 2.853 178.754 175.900 0.003 0.000 1.136 688 Y CA 2.040 60.142 58.100 0.003 0.000 1.147 688 Y CB -0.698 37.678 38.460 -0.140 0.000 0.987 688 Y HN 0.186 nan 8.280 nan 0.000 0.509 689 H N 0.466 119.470 119.070 -0.110 0.000 2.289 689 H HA -0.223 4.336 4.556 0.005 0.000 0.294 689 H C 2.109 177.328 175.328 -0.181 0.000 1.095 689 H CA 2.519 58.468 56.048 -0.165 0.000 1.256 689 H CB -0.416 29.343 29.762 -0.007 0.000 1.359 689 H HN 0.462 nan 8.280 nan 0.000 0.487 690 L N 0.232 121.403 121.223 -0.087 0.000 2.131 690 L HA -0.140 4.203 4.340 0.005 0.000 0.210 690 L C 2.704 179.482 176.870 -0.154 0.000 1.092 690 L CA 1.153 55.922 54.840 -0.118 0.000 0.759 690 L CB -0.271 41.785 42.059 -0.005 0.000 0.903 690 L HN 0.194 nan 8.230 nan 0.000 0.435 691 S N -1.145 114.445 115.700 -0.183 0.000 2.515 691 S HA -0.084 4.389 4.470 0.005 0.000 0.231 691 S C 1.733 176.216 174.600 -0.194 0.000 0.987 691 S CA 1.399 59.508 58.200 -0.152 0.000 0.936 691 S CB -0.195 62.944 63.200 -0.102 0.000 0.766 691 S HN 0.620 nan 8.310 nan 0.000 0.528 692 T N -1.577 112.784 114.554 -0.321 0.000 3.054 692 T HA 0.162 4.516 4.350 0.005 0.000 0.255 692 T C 0.325 174.967 174.700 -0.097 0.000 1.035 692 T CA -0.356 61.612 62.100 -0.220 0.000 0.941 692 T CB -0.095 68.551 68.868 -0.370 0.000 1.026 692 T HN 0.427 nan 8.240 nan 0.000 0.533 693 H N 1.051 119.911 119.070 -0.350 0.000 2.505 693 H HA 0.407 4.967 4.556 0.006 0.000 0.351 693 H C 1.153 176.044 175.328 -0.729 0.000 1.151 693 H CA -0.045 55.728 56.048 -0.459 0.000 1.339 693 H CB 2.031 31.511 29.762 -0.471 0.000 1.483 693 H HN 0.112 nan 8.280 nan 0.000 0.558 694 S N 2.450 117.043 115.700 -1.844 0.000 2.368 694 S HA -0.153 4.320 4.470 0.005 0.000 0.225 694 S C 1.472 175.529 174.600 -0.906 0.000 1.030 694 S CA 1.356 58.426 58.200 -1.883 0.000 0.999 694 S CB -0.188 62.005 63.200 -1.680 0.000 0.844 694 S HN 0.691 nan 8.310 nan 0.000 0.459 695 Y N 0.032 120.027 120.300 -0.509 0.000 2.441 695 Y HA 0.243 4.796 4.550 0.005 0.000 0.288 695 Y C 2.812 178.653 175.900 -0.099 0.000 1.118 695 Y CA -0.063 57.922 58.100 -0.191 0.000 1.215 695 Y CB -0.677 37.764 38.460 -0.032 0.000 1.118 695 Y HN 0.367 nan 8.280 nan 0.000 0.547 696 G N 0.407 109.322 108.800 0.192 0.000 2.450 696 G HA2 -0.323 3.640 3.960 0.005 0.000 0.220 696 G HA3 -0.323 3.640 3.960 0.005 0.000 0.220 696 G C 1.627 176.498 174.900 -0.048 0.000 1.130 696 G CA 1.370 46.490 45.100 0.033 0.000 0.760 696 G HN 0.617 nan 8.290 nan 0.000 0.557 697 C N -0.377 118.864 119.300 -0.098 0.000 2.464 697 C HA 0.311 4.775 4.460 0.005 0.000 0.278 697 C C 2.685 177.617 174.990 -0.097 0.000 1.375 697 C CA 0.074 59.042 59.018 -0.083 0.000 1.761 697 C CB -0.605 27.103 27.740 -0.053 0.000 1.944 697 C HN 0.252 nan 8.230 nan 0.000 0.509 698 R N 1.676 122.103 120.500 -0.122 0.000 2.066 698 R HA -0.015 4.328 4.340 0.005 0.000 0.232 698 R C 2.379 178.599 176.300 -0.134 0.000 1.131 698 R CA 1.406 57.422 56.100 -0.141 0.000 0.955 698 R CB -1.314 28.888 30.300 -0.163 0.000 0.851 698 R HN 0.550 nan 8.270 nan 0.000 0.432 699 V N 1.975 121.822 119.914 -0.112 0.000 2.287 699 V HA -0.239 3.884 4.120 0.005 0.000 0.248 699 V C 2.498 178.539 176.094 -0.089 0.000 1.053 699 V CA 1.513 63.752 62.300 -0.103 0.000 1.027 699 V CB -0.463 31.311 31.823 -0.082 0.000 0.646 699 V HN 0.125 nan 8.190 nan 0.000 0.447 700 I N -0.032 120.495 120.570 -0.073 0.000 2.163 700 I HA -0.296 3.877 4.170 0.005 0.000 0.243 700 I C 2.611 178.668 176.117 -0.100 0.000 1.085 700 I CA 1.667 62.934 61.300 -0.055 0.000 1.347 700 I CB -1.452 36.531 38.000 -0.028 0.000 1.044 700 I HN 0.457 nan 8.210 nan 0.000 0.408 701 Q N -0.233 119.467 119.800 -0.167 0.000 2.135 701 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 701 Q C 2.365 178.168 176.000 -0.328 0.000 0.981 701 Q CA 1.190 56.776 55.803 -0.362 0.000 0.856 701 Q CB -0.080 28.440 28.738 -0.363 0.000 0.902 701 Q HN 0.406 nan 8.270 nan 0.000 0.425 702 R N 0.324 120.733 120.500 -0.153 0.000 2.073 702 R HA -0.008 4.335 4.340 0.005 0.000 0.229 702 R C 2.277 178.611 176.300 0.058 0.000 1.120 702 R CA 0.766 56.854 56.100 -0.020 0.000 0.967 702 R CB -0.543 29.707 30.300 -0.085 0.000 0.862 702 R HN 0.318 nan 8.270 nan 0.000 0.436 703 L N 0.667 121.882 121.223 -0.013 0.000 2.046 703 L HA -0.170 4.173 4.340 0.005 0.000 0.208 703 L C 2.470 179.374 176.870 0.058 0.000 1.077 703 L CA 1.153 56.003 54.840 0.017 0.000 0.747 703 L CB -0.485 41.567 42.059 -0.012 0.000 0.896 703 L HN 0.122 nan 8.230 nan 0.000 0.432 704 L N -0.509 120.735 121.223 0.035 0.000 2.017 704 L HA -0.236 4.107 4.340 0.005 0.000 0.208 704 L C 2.674 179.626 176.870 0.137 0.000 1.073 704 L CA 1.454 56.354 54.840 0.100 0.000 0.745 704 L CB -0.563 41.593 42.059 0.161 0.000 0.894 704 L HN 0.347 nan 8.230 nan 0.000 0.432 705 E N 0.196 120.453 120.200 0.094 0.000 2.077 705 E HA -0.223 4.130 4.350 0.005 0.000 0.193 705 E C 1.863 178.407 176.600 -0.092 0.000 0.989 705 E CA 1.573 58.013 56.400 0.067 0.000 0.800 705 E CB 0.025 29.728 29.700 0.006 0.000 0.746 705 E HN 0.433 nan 8.360 nan 0.000 0.452 706 F N 0.113 120.059 119.950 -0.008 0.000 2.721 706 F HA 0.283 4.813 4.527 0.005 0.000 0.301 706 F C 1.212 177.002 175.800 -0.016 0.000 1.096 706 F CA 0.227 58.217 58.000 -0.017 0.000 1.308 706 F CB 0.566 39.541 39.000 -0.042 0.000 1.086 706 F HN -0.055 nan 8.300 nan 0.000 0.587 707 G N 0.296 109.177 108.800 0.134 0.000 2.539 707 G HA2 0.337 4.300 3.960 0.005 0.000 0.258 707 G HA3 0.337 4.300 3.960 0.005 0.000 0.258 707 G C 0.062 174.993 174.900 0.051 0.000 1.202 707 G CA -0.298 44.848 45.100 0.076 0.000 0.851 707 G HN 0.207 nan 8.290 nan 0.000 0.556 708 S N 0.004 115.726 115.700 0.036 0.000 2.589 708 S HA 0.085 4.558 4.470 0.005 0.000 0.265 708 S C 1.842 176.459 174.600 0.029 0.000 1.342 708 S CA 0.459 58.676 58.200 0.028 0.000 1.005 708 S CB 1.319 64.531 63.200 0.020 0.000 0.909 708 S HN 0.897 nan 8.310 nan 0.000 0.555 709 S N 0.829 116.544 115.700 0.025 0.000 2.402 709 S HA -0.184 4.289 4.470 0.005 0.000 0.233 709 S C 1.482 176.096 174.600 0.024 0.000 1.030 709 S CA 1.862 60.077 58.200 0.025 0.000 1.003 709 S CB -0.817 62.394 63.200 0.019 0.000 0.813 709 S HN 0.793 nan 8.310 nan 0.000 0.477 710 E N 1.389 121.602 120.200 0.021 0.000 2.072 710 E HA -0.029 4.324 4.350 0.005 0.000 0.190 710 E C 1.890 178.504 176.600 0.023 0.000 0.982 710 E CA 1.268 57.680 56.400 0.020 0.000 0.803 710 E CB -0.394 29.315 29.700 0.015 0.000 0.755 710 E HN 0.514 nan 8.360 nan 0.000 0.453 711 D N 0.895 121.309 120.400 0.023 0.000 2.104 711 D HA -0.180 4.463 4.640 0.005 0.000 0.194 711 D C 1.900 178.222 176.300 0.036 0.000 0.994 711 D CA 1.127 55.142 54.000 0.024 0.000 0.830 711 D CB -0.259 40.553 40.800 0.020 0.000 0.959 711 D HN 0.307 nan 8.370 nan 0.000 0.452 712 Q N 0.362 120.188 119.800 0.042 0.000 2.124 712 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 712 Q C 2.137 178.167 176.000 0.050 0.000 0.977 712 Q CA 1.021 56.856 55.803 0.054 0.000 0.850 712 Q CB -0.078 28.694 28.738 0.058 0.000 0.901 712 Q HN 0.432 nan 8.270 nan 0.000 0.429 713 E N 0.462 120.686 120.200 0.039 0.000 2.047 713 E HA -0.193 4.160 4.350 0.005 0.000 0.191 713 E C 2.109 178.733 176.600 0.040 0.000 0.987 713 E CA 1.239 57.660 56.400 0.035 0.000 0.799 713 E CB -0.063 29.652 29.700 0.026 0.000 0.752 713 E HN 0.186 nan 8.360 nan 0.000 0.449 714 S N -0.144 115.579 115.700 0.039 0.000 2.400 714 S HA -0.138 4.335 4.470 0.005 0.000 0.232 714 S C 1.927 176.561 174.600 0.056 0.000 1.025 714 S CA 1.113 59.338 58.200 0.042 0.000 0.993 714 S CB -0.250 62.971 63.200 0.036 0.000 0.808 714 S HN 0.348 nan 8.310 nan 0.000 0.478 715 I N 0.483 121.089 120.570 0.060 0.000 2.400 715 I HA -0.019 4.154 4.170 0.005 0.000 0.248 715 I C 1.999 178.171 176.117 0.092 0.000 1.109 715 I CA 0.755 62.100 61.300 0.075 0.000 1.425 715 I CB -0.160 37.882 38.000 0.070 0.000 1.094 715 I HN 0.280 nan 8.210 nan 0.000 0.425 716 L N 0.489 121.760 121.223 0.081 0.000 2.291 716 L HA -0.120 4.223 4.340 0.005 0.000 0.214 716 L C 1.994 178.911 176.870 0.078 0.000 1.120 716 L CA 0.689 55.579 54.840 0.084 0.000 0.799 716 L CB -0.619 41.480 42.059 0.067 0.000 0.925 716 L HN 0.285 nan 8.230 nan 0.000 0.446 717 N N 0.352 119.092 118.700 0.068 0.000 2.244 717 N HA -0.153 4.590 4.740 0.005 0.000 0.183 717 N C 1.510 177.071 175.510 0.084 0.000 1.016 717 N CA 1.049 54.133 53.050 0.057 0.000 0.866 717 N CB -0.006 38.508 38.487 0.044 0.000 0.980 717 N HN 0.400 nan 8.380 nan 0.000 0.430 718 E N -0.162 120.112 120.200 0.123 0.000 2.481 718 E HA 0.072 4.425 4.350 0.005 0.000 0.195 718 E C 1.130 177.914 176.600 0.306 0.000 1.047 718 E CA 0.238 56.752 56.400 0.191 0.000 0.867 718 E CB 0.285 30.088 29.700 0.172 0.000 0.858 718 E HN 0.379 nan 8.360 nan 0.000 0.513 719 L N 0.182 121.553 121.223 0.247 0.000 2.642 719 L HA 0.080 4.424 4.340 0.005 0.000 0.233 719 L C 2.075 179.069 176.870 0.207 0.000 1.077 719 L CA 0.167 55.199 54.840 0.321 0.000 0.879 719 L CB -0.033 42.171 42.059 0.241 0.000 1.151 719 L HN -0.003 nan 8.230 nan 0.000 0.495 720 K N -0.748 119.701 120.400 0.083 0.000 2.574 720 K HA -0.065 4.258 4.320 0.005 0.000 0.193 720 K C 0.263 176.795 176.600 -0.113 0.000 1.035 720 K CA 0.973 57.263 56.287 0.005 0.000 0.982 720 K CB -0.018 32.482 32.500 -0.001 0.000 0.795 720 K HN 0.117 nan 8.250 nan 0.000 0.491 721 D N -0.222 119.997 120.400 -0.301 0.000 2.369 721 D HA 0.091 4.735 4.640 0.005 0.000 0.211 721 D C -0.353 175.442 176.300 -0.841 0.000 1.077 721 D CA 0.194 53.799 54.000 -0.658 0.000 0.842 721 D CB 0.287 40.507 40.800 -0.966 0.000 0.947 721 D HN 0.258 nan 8.370 nan 0.000 0.509 722 F N -0.355 119.647 119.950 0.088 0.000 2.859 722 F HA 0.347 4.877 4.527 0.005 0.000 0.324 722 F C 1.653 177.555 175.800 0.171 0.000 1.158 722 F CA -0.574 57.542 58.000 0.193 0.000 1.147 722 F CB -0.152 38.908 39.000 0.100 0.000 1.137 722 F HN -0.167 nan 8.300 nan 0.000 0.516 723 I N 1.429 122.098 120.570 0.166 0.000 2.194 723 I HA -0.229 3.944 4.170 0.005 0.000 0.246 723 I C -0.451 175.684 176.117 0.030 0.000 1.093 723 I CA 1.536 62.896 61.300 0.100 0.000 1.355 723 I CB -1.276 36.749 38.000 0.041 0.000 1.046 723 I HN 0.024 nan 8.210 nan 0.000 0.413 724 P HA -0.190 nan 4.420 nan 0.000 0.215 724 P C 1.356 178.552 177.300 -0.173 0.000 1.153 724 P CA 1.754 64.763 63.100 -0.152 0.000 0.853 724 P CB -0.128 31.385 31.700 -0.312 0.000 0.788 725 Y N -1.047 119.333 120.300 0.135 0.000 2.163 725 Y HA -0.100 4.452 4.550 0.004 0.000 0.288 725 Y C 2.397 178.352 175.900 0.092 0.000 1.136 725 Y CA 0.601 58.785 58.100 0.139 0.000 1.147 725 Y CB -1.441 37.150 38.460 0.217 0.000 0.987 725 Y HN -0.185 nan 8.280 nan 0.000 0.509 726 L N -0.138 121.257 121.223 0.287 0.000 2.042 726 L HA -0.249 4.094 4.340 0.005 0.000 0.210 726 L C 2.240 179.086 176.870 -0.041 0.000 1.076 726 L CA 1.381 56.303 54.840 0.137 0.000 0.749 726 L CB -0.636 41.527 42.059 0.173 0.000 0.893 726 L HN 0.277 nan 8.230 nan 0.000 0.432 727 I N -0.635 119.863 120.570 -0.120 0.000 2.335 727 I HA -0.299 3.874 4.170 0.005 0.000 0.251 727 I C 2.025 177.902 176.117 -0.400 0.000 1.129 727 I CA 1.417 62.539 61.300 -0.297 0.000 1.402 727 I CB -0.187 37.530 38.000 -0.471 0.000 1.069 727 I HN 0.432 nan 8.210 nan 0.000 0.424 728 Q N -0.592 119.006 119.800 -0.337 0.000 2.319 728 Q HA 0.069 4.412 4.340 0.005 0.000 0.209 728 Q C 0.122 176.031 176.000 -0.151 0.000 0.884 728 Q CA -0.191 55.364 55.803 -0.414 0.000 0.938 728 Q CB 0.387 28.943 28.738 -0.303 0.000 1.098 728 Q HN 0.307 nan 8.270 nan 0.000 0.517 729 D N 1.100 121.390 120.400 -0.182 0.000 2.341 729 D HA -0.053 4.590 4.640 0.005 0.000 0.245 729 D C 1.057 176.934 176.300 -0.706 0.000 1.106 729 D CA 0.075 53.897 54.000 -0.295 0.000 0.905 729 D CB 0.999 41.695 40.800 -0.173 0.000 1.202 729 D HN 0.105 nan 8.370 nan 0.000 0.426 730 Q N 1.629 120.739 119.800 -1.149 0.000 2.364 730 Q HA -0.159 4.184 4.340 0.005 0.000 0.207 730 Q C 0.547 175.966 176.000 -0.968 0.000 0.970 730 Q CA 1.394 56.144 55.803 -1.755 0.000 0.888 730 Q CB -0.080 27.649 28.738 -1.683 0.000 0.951 730 Q HN 0.691 nan 8.270 nan 0.000 0.469 731 Y N -0.336 119.778 120.300 -0.311 0.000 2.673 731 Y HA 0.335 4.889 4.550 0.006 0.000 0.278 731 Y C 2.603 178.482 175.900 -0.035 0.000 1.127 731 Y CA -0.279 57.777 58.100 -0.074 0.000 1.261 731 Y CB -0.118 38.248 38.460 -0.157 0.000 1.412 731 Y HN 0.166 nan 8.280 nan 0.000 0.496 732 G N 1.614 110.418 108.800 0.007 0.000 2.507 732 G HA2 -0.400 3.563 3.960 0.005 0.000 0.221 732 G HA3 -0.400 3.563 3.960 0.005 0.000 0.221 732 G C 1.186 176.068 174.900 -0.030 0.000 1.119 732 G CA 1.674 46.764 45.100 -0.017 0.000 0.751 732 G HN 0.639 nan 8.290 nan 0.000 0.574 733 N N -0.903 117.708 118.700 -0.147 0.000 2.364 733 N HA -0.131 4.612 4.740 0.005 0.000 0.183 733 N C 1.756 177.153 175.510 -0.189 0.000 1.022 733 N CA 1.208 54.129 53.050 -0.216 0.000 0.883 733 N CB -0.545 37.741 38.487 -0.335 0.000 0.965 733 N HN 0.485 nan 8.380 nan 0.000 0.438 734 Y N 0.067 120.361 120.300 -0.011 0.000 2.263 734 Y HA 0.017 4.570 4.550 0.004 0.000 0.292 734 Y C 2.339 178.275 175.900 0.060 0.000 1.130 734 Y CA 0.666 58.784 58.100 0.030 0.000 1.179 734 Y CB -0.058 38.420 38.460 0.030 0.000 0.998 734 Y HN -0.015 nan 8.280 nan 0.000 0.532 735 V N -0.092 119.935 119.914 0.188 0.000 2.407 735 V HA -0.293 3.830 4.120 0.005 0.000 0.248 735 V C 2.121 178.310 176.094 0.158 0.000 1.055 735 V CA 1.226 63.620 62.300 0.156 0.000 1.049 735 V CB -0.538 31.346 31.823 0.102 0.000 0.662 735 V HN 0.358 nan 8.190 nan 0.000 0.455 736 I N 0.053 120.678 120.570 0.091 0.000 2.179 736 I HA -0.234 3.939 4.170 0.005 0.000 0.242 736 I C 2.610 178.766 176.117 0.066 0.000 1.088 736 I CA 1.573 62.908 61.300 0.058 0.000 1.357 736 I CB -1.374 36.623 38.000 -0.006 0.000 1.051 736 I HN 0.433 nan 8.210 nan 0.000 0.409 737 Q N -0.592 119.253 119.800 0.075 0.000 2.124 737 Q HA -0.256 4.087 4.340 0.005 0.000 0.202 737 Q C 2.260 178.319 176.000 0.098 0.000 0.977 737 Q CA 1.727 57.583 55.803 0.088 0.000 0.850 737 Q CB -0.392 28.408 28.738 0.104 0.000 0.901 737 Q HN 0.545 nan 8.270 nan 0.000 0.429 738 Y N 0.748 121.071 120.300 0.038 0.000 2.200 738 Y HA -0.198 4.355 4.550 0.005 0.000 0.290 738 Y C 2.008 177.899 175.900 -0.014 0.000 1.137 738 Y CA 1.036 59.141 58.100 0.009 0.000 1.163 738 Y CB -0.084 38.392 38.460 0.027 0.000 0.988 738 Y HN -0.167 nan 8.280 nan 0.000 0.518 739 V N 0.559 120.466 119.914 -0.012 0.000 2.343 739 V HA -0.321 3.802 4.120 0.005 0.000 0.247 739 V C 2.459 178.477 176.094 -0.127 0.000 1.051 739 V CA 1.946 64.194 62.300 -0.087 0.000 1.036 739 V CB -0.815 31.027 31.823 0.032 0.000 0.654 739 V HN 0.444 nan 8.190 nan 0.000 0.451 740 L N 0.447 121.632 121.223 -0.064 0.000 2.131 740 L HA -0.227 4.116 4.340 0.005 0.000 0.210 740 L C 2.593 179.403 176.870 -0.099 0.000 1.092 740 L CA 1.998 56.822 54.840 -0.026 0.000 0.759 740 L CB -0.496 41.596 42.059 0.055 0.000 0.903 740 L HN 0.556 nan 8.230 nan 0.000 0.435 741 Q N -0.838 118.798 119.800 -0.273 0.000 2.403 741 Q HA 0.026 4.369 4.340 0.005 0.000 0.203 741 Q C 0.355 176.069 176.000 -0.476 0.000 0.932 741 Q CA -0.153 55.302 55.803 -0.580 0.000 0.945 741 Q CB 0.266 28.544 28.738 -0.765 0.000 1.045 741 Q HN 0.360 nan 8.270 nan 0.000 0.511 742 Q N 1.334 120.913 119.800 -0.368 0.000 2.417 742 Q HA 0.144 4.487 4.340 0.005 0.000 0.241 742 Q C -0.640 175.269 176.000 -0.151 0.000 1.008 742 Q CA 0.325 55.959 55.803 -0.282 0.000 0.901 742 Q CB 0.680 29.268 28.738 -0.251 0.000 1.259 742 Q HN 0.268 nan 8.270 nan 0.000 0.489 743 D N 0.503 120.850 120.400 -0.087 0.000 2.326 743 D HA 0.132 4.775 4.640 0.005 0.000 0.248 743 D C 0.385 176.709 176.300 0.040 0.000 1.001 743 D CA -0.495 53.501 54.000 -0.007 0.000 0.961 743 D CB 0.815 41.627 40.800 0.020 0.000 1.183 743 D HN 0.307 nan 8.370 nan 0.000 0.502 744 Q N 0.177 120.011 119.800 0.056 0.000 2.491 744 Q HA -0.007 4.336 4.340 0.005 0.000 0.214 744 Q C 0.871 176.900 176.000 0.048 0.000 0.970 744 Q CA 0.108 55.933 55.803 0.037 0.000 0.960 744 Q CB -0.031 28.716 28.738 0.016 0.000 0.996 744 Q HN 0.400 nan 8.270 nan 0.000 0.524 745 F N 0.818 120.747 119.950 -0.035 0.000 2.407 745 F HA -0.114 4.416 4.527 0.005 0.000 0.299 745 F C 1.696 177.476 175.800 -0.033 0.000 1.097 745 F CA 0.765 58.745 58.000 -0.032 0.000 1.422 745 F CB 0.139 39.117 39.000 -0.037 0.000 1.067 745 F HN 0.019 nan 8.300 nan 0.000 0.539 746 T N -0.746 113.889 114.554 0.136 0.000 2.885 746 T HA 0.128 4.481 4.350 0.005 0.000 0.356 746 T C 0.317 175.028 174.700 0.018 0.000 1.137 746 T CA -0.486 61.658 62.100 0.074 0.000 1.014 746 T CB -0.141 68.747 68.868 0.034 0.000 1.410 746 T HN 0.264 nan 8.240 nan 0.000 0.532 747 N N -0.080 118.628 118.700 0.014 0.000 2.347 747 N HA 0.188 4.931 4.740 0.005 0.000 0.253 747 N C 0.906 176.413 175.510 -0.005 0.000 1.274 747 N CA -0.797 52.254 53.050 0.002 0.000 0.941 747 N CB 0.444 38.938 38.487 0.011 0.000 1.200 747 N HN 0.852 nan 8.380 nan 0.000 0.514 748 K N -1.427 118.968 120.400 -0.008 0.000 2.209 748 K HA -0.176 4.147 4.320 0.005 0.000 0.204 748 K C 1.230 177.828 176.600 -0.002 0.000 1.048 748 K CA 1.390 57.672 56.287 -0.009 0.000 0.940 748 K CB -0.040 32.454 32.500 -0.010 0.000 0.729 748 K HN 0.593 nan 8.250 nan 0.000 0.451 749 E N 0.842 121.045 120.200 0.005 0.000 2.122 749 E HA -0.025 4.328 4.350 0.005 0.000 0.190 749 E C 2.023 178.631 176.600 0.013 0.000 0.977 749 E CA 0.913 57.319 56.400 0.011 0.000 0.820 749 E CB 0.004 29.715 29.700 0.019 0.000 0.770 749 E HN 0.184 nan 8.360 nan 0.000 0.462 750 M N 0.115 119.721 119.600 0.012 0.000 2.065 750 M HA -0.148 4.335 4.480 0.005 0.000 0.259 750 M C 2.238 178.538 176.300 -0.000 0.000 1.069 750 M CA 1.108 56.411 55.300 0.006 0.000 1.110 750 M CB -0.963 31.635 32.600 -0.004 0.000 1.328 750 M HN 0.107 nan 8.290 nan 0.000 0.405 751 V N 0.975 120.887 119.914 -0.003 0.000 2.252 751 V HA -0.312 3.811 4.120 0.005 0.000 0.249 751 V C 2.036 178.129 176.094 -0.001 0.000 1.056 751 V CA 2.158 64.455 62.300 -0.004 0.000 1.022 751 V CB -0.919 30.899 31.823 -0.008 0.000 0.641 751 V HN 0.363 nan 8.190 nan 0.000 0.445 752 D N -0.105 120.295 120.400 -0.000 0.000 2.097 752 D HA -0.124 4.519 4.640 0.005 0.000 0.195 752 D C 2.090 178.392 176.300 0.005 0.000 0.989 752 D CA 1.205 55.206 54.000 0.000 0.000 0.827 752 D CB -0.231 40.568 40.800 -0.001 0.000 0.966 752 D HN 0.293 nan 8.370 nan 0.000 0.456 753 I N 0.911 121.486 120.570 0.010 0.000 2.315 753 I HA -0.175 3.998 4.170 0.005 0.000 0.248 753 I C 2.256 178.382 176.117 0.016 0.000 1.117 753 I CA 0.851 62.161 61.300 0.017 0.000 1.404 753 I CB -0.828 37.189 38.000 0.028 0.000 1.071 753 I HN 0.051 nan 8.210 nan 0.000 0.419 754 K N 0.719 121.125 120.400 0.010 0.000 2.147 754 K HA -0.258 4.065 4.320 0.005 0.000 0.205 754 K C 2.165 178.773 176.600 0.014 0.000 1.049 754 K CA 1.420 57.713 56.287 0.010 0.000 0.936 754 K CB 0.101 32.602 32.500 0.001 0.000 0.722 754 K HN 0.123 nan 8.250 nan 0.000 0.446 755 Q N 1.364 121.170 119.800 0.010 0.000 2.046 755 Q HA -0.150 4.194 4.340 0.005 0.000 0.200 755 Q C 1.312 177.319 176.000 0.011 0.000 0.975 755 Q CA 2.015 57.823 55.803 0.009 0.000 0.836 755 Q CB 0.038 28.779 28.738 0.004 0.000 0.896 755 Q HN 0.401 nan 8.270 nan 0.000 0.428 756 E N -0.291 119.914 120.200 0.009 0.000 2.209 756 E HA -0.158 4.195 4.350 0.005 0.000 0.196 756 E C 1.894 178.505 176.600 0.019 0.000 0.993 756 E CA 1.178 57.583 56.400 0.008 0.000 0.819 756 E CB -0.171 29.530 29.700 0.002 0.000 0.745 756 E HN 0.443 nan 8.360 nan 0.000 0.477 757 I N 0.739 121.323 120.570 0.024 0.000 2.277 757 I HA -0.208 3.965 4.170 0.005 0.000 0.243 757 I C 2.159 178.301 176.117 0.041 0.000 1.094 757 I CA 0.500 61.819 61.300 0.031 0.000 1.393 757 I CB -0.135 37.881 38.000 0.027 0.000 1.078 757 I HN 0.094 nan 8.210 nan 0.000 0.417 758 I N 1.067 121.658 120.570 0.034 0.000 2.127 758 I HA -0.291 3.882 4.170 0.005 0.000 0.241 758 I C 2.468 178.605 176.117 0.033 0.000 1.075 758 I CA 1.862 63.184 61.300 0.035 0.000 1.334 758 I CB -1.348 36.667 38.000 0.026 0.000 1.040 758 I HN 0.332 nan 8.210 nan 0.000 0.405 759 E N 0.264 120.478 120.200 0.022 0.000 2.085 759 E HA -0.191 4.162 4.350 0.005 0.000 0.194 759 E C 2.107 178.719 176.600 0.020 0.000 0.994 759 E CA 2.022 58.430 56.400 0.013 0.000 0.801 759 E CB -0.159 29.544 29.700 0.004 0.000 0.743 759 E HN 0.468 nan 8.360 nan 0.000 0.453 760 T N 0.456 115.035 114.554 0.040 0.000 2.821 760 T HA -0.099 4.254 4.350 0.005 0.000 0.267 760 T C 2.056 176.833 174.700 0.128 0.000 1.046 760 T CA 0.948 63.090 62.100 0.070 0.000 1.139 760 T CB -0.090 68.831 68.868 0.089 0.000 0.871 760 T HN -0.018 nan 8.240 nan 0.000 0.454 761 V N 1.716 121.722 119.914 0.153 0.000 2.427 761 V HA -0.109 4.014 4.120 0.005 0.000 0.248 761 V C 2.887 179.018 176.094 0.061 0.000 1.051 761 V CA 1.436 63.858 62.300 0.203 0.000 1.048 761 V CB -1.238 30.683 31.823 0.163 0.000 0.666 761 V HN 0.505 nan 8.190 nan 0.000 0.456 762 A N 0.937 123.774 122.820 0.028 0.000 1.865 762 A HA -0.251 4.072 4.320 0.005 0.000 0.217 762 A C 1.985 179.541 177.584 -0.047 0.000 1.191 762 A CA 2.152 54.185 52.037 -0.007 0.000 0.623 762 A CB -0.752 18.245 19.000 -0.005 0.000 0.826 762 A HN 0.588 nan 8.150 nan 0.000 0.444 763 N N 0.494 119.160 118.700 -0.056 0.000 2.519 763 N HA -0.072 4.671 4.740 0.005 0.000 0.186 763 N C 0.251 175.660 175.510 -0.168 0.000 1.062 763 N CA 0.951 53.948 53.050 -0.089 0.000 0.910 763 N CB -0.262 38.183 38.487 -0.070 0.000 0.958 763 N HN 0.582 nan 8.380 nan 0.000 0.445 764 N N -0.503 118.039 118.700 -0.263 0.000 2.307 764 N HA 0.087 4.830 4.740 0.005 0.000 0.248 764 N C 1.001 176.266 175.510 -0.408 0.000 1.322 764 N CA -0.001 52.751 53.050 -0.497 0.000 0.861 764 N CB 1.155 38.947 38.487 -1.158 0.000 1.303 764 N HN -0.120 nan 8.380 nan 0.000 0.498 765 V N 0.560 120.369 119.914 -0.175 0.000 2.278 765 V HA -0.264 3.859 4.120 0.005 0.000 0.251 765 V C 2.336 178.410 176.094 -0.032 0.000 1.062 765 V CA 1.825 64.090 62.300 -0.058 0.000 1.038 765 V CB -0.373 31.434 31.823 -0.027 0.000 0.646 765 V HN 0.103 nan 8.190 nan 0.000 0.447 766 V N -0.550 119.330 119.914 -0.057 0.000 2.323 766 V HA -0.221 3.902 4.120 0.005 0.000 0.244 766 V C 2.479 178.580 176.094 0.010 0.000 1.041 766 V CA 2.145 64.435 62.300 -0.017 0.000 1.025 766 V CB -0.528 31.280 31.823 -0.026 0.000 0.656 766 V HN 0.632 nan 8.190 nan 0.000 0.451 767 E N -0.612 119.562 120.200 -0.043 0.000 2.072 767 E HA -0.207 4.146 4.350 0.005 0.000 0.191 767 E C 2.223 178.937 176.600 0.191 0.000 0.985 767 E CA 1.504 57.919 56.400 0.026 0.000 0.801 767 E CB -0.212 29.461 29.700 -0.044 0.000 0.750 767 E HN 0.760 nan 8.360 nan 0.000 0.452 768 Y N 0.447 120.782 120.300 0.060 0.000 2.181 768 Y HA -0.182 4.370 4.550 0.004 0.000 0.288 768 Y C 2.854 178.802 175.900 0.079 0.000 1.146 768 Y CA 0.629 58.759 58.100 0.050 0.000 1.164 768 Y CB -0.033 38.421 38.460 -0.010 0.000 0.982 768 Y HN 0.070 nan 8.280 nan 0.000 0.515 769 S N 0.044 115.884 115.700 0.234 0.000 2.419 769 S HA -0.173 4.300 4.470 0.005 0.000 0.235 769 S C 1.413 176.150 174.600 0.228 0.000 1.019 769 S CA 1.316 59.626 58.200 0.183 0.000 0.982 769 S CB -0.256 63.017 63.200 0.122 0.000 0.789 769 S HN 0.401 nan 8.310 nan 0.000 0.490 770 K N 0.157 120.697 120.400 0.234 0.000 2.387 770 K HA 0.108 4.431 4.320 0.005 0.000 0.198 770 K C 0.203 177.008 176.600 0.342 0.000 1.022 770 K CA -0.020 56.439 56.287 0.287 0.000 1.128 770 K CB 0.251 32.855 32.500 0.172 0.000 0.853 770 K HN 0.281 nan 8.250 nan 0.000 0.523 771 H N 1.577 120.698 119.070 0.086 0.000 2.489 771 H HA 0.110 4.670 4.556 0.007 0.000 0.322 771 H C 0.708 175.663 175.328 -0.623 0.000 1.091 771 H CA 0.095 56.063 56.048 -0.133 0.000 1.291 771 H CB 1.481 31.235 29.762 -0.013 0.000 1.436 771 H HN -0.087 nan 8.280 nan 0.000 0.480 772 K N 3.525 123.292 120.400 -1.054 0.000 2.059 772 K HA -0.171 4.152 4.320 0.005 0.000 0.212 772 K C 0.993 177.122 176.600 -0.784 0.000 1.050 772 K CA 1.830 57.121 56.287 -1.660 0.000 0.927 772 K CB 0.002 31.642 32.500 -1.434 0.000 0.714 772 K HN 0.496 nan 8.250 nan 0.000 0.447 773 F N -0.173 119.735 119.950 -0.070 0.000 2.262 773 F HA 0.103 4.634 4.527 0.007 0.000 0.292 773 F C 2.445 178.061 175.800 -0.306 0.000 1.081 773 F CA 0.348 58.226 58.000 -0.203 0.000 1.355 773 F CB -0.146 38.742 39.000 -0.187 0.000 1.069 773 F HN 0.094 nan 8.300 nan 0.000 0.506 774 A N 0.165 122.838 122.820 -0.245 0.000 2.066 774 A HA -0.130 4.193 4.320 0.005 0.000 0.218 774 A C 2.226 179.725 177.584 -0.141 0.000 1.157 774 A CA 1.466 53.282 52.037 -0.369 0.000 0.670 774 A CB -0.999 17.591 19.000 -0.682 0.000 0.804 774 A HN 0.395 nan 8.150 nan 0.000 0.453 775 S N 0.933 116.600 115.700 -0.055 0.000 2.399 775 S HA -0.198 4.275 4.470 0.005 0.000 0.231 775 S C 1.632 176.232 174.600 0.001 0.000 1.022 775 S CA 1.294 59.511 58.200 0.027 0.000 0.983 775 S CB -0.678 62.572 63.200 0.083 0.000 0.803 775 S HN 0.635 nan 8.310 nan 0.000 0.480 776 N N 1.391 120.056 118.700 -0.058 0.000 2.244 776 N HA -0.001 4.742 4.740 0.005 0.000 0.183 776 N C 1.724 177.204 175.510 -0.049 0.000 1.016 776 N CA 1.271 54.285 53.050 -0.059 0.000 0.866 776 N CB -0.441 37.982 38.487 -0.105 0.000 0.980 776 N HN 0.333 nan 8.380 nan 0.000 0.430 777 V N 1.117 120.982 119.914 -0.082 0.000 2.548 777 V HA -0.118 4.005 4.120 0.005 0.000 0.249 777 V C 2.397 178.485 176.094 -0.010 0.000 1.055 777 V CA 0.900 63.160 62.300 -0.066 0.000 1.065 777 V CB -0.214 31.524 31.823 -0.141 0.000 0.681 777 V HN 0.040 nan 8.190 nan 0.000 0.462 778 V N -0.153 119.769 119.914 0.012 0.000 2.427 778 V HA -0.228 3.895 4.120 0.005 0.000 0.248 778 V C 2.343 178.458 176.094 0.035 0.000 1.051 778 V CA 1.815 64.146 62.300 0.051 0.000 1.048 778 V CB -0.656 31.219 31.823 0.087 0.000 0.666 778 V HN 0.617 nan 8.190 nan 0.000 0.456 779 E N 0.010 120.226 120.200 0.027 0.000 2.077 779 E HA -0.193 4.160 4.350 0.005 0.000 0.193 779 E C 2.293 178.886 176.600 -0.011 0.000 0.989 779 E CA 0.945 57.352 56.400 0.012 0.000 0.800 779 E CB -0.133 29.576 29.700 0.015 0.000 0.746 779 E HN 0.435 nan 8.360 nan 0.000 0.452 780 K N 0.626 121.040 120.400 0.024 0.000 2.097 780 K HA -0.012 4.311 4.320 0.005 0.000 0.205 780 K C 2.300 178.946 176.600 0.075 0.000 1.050 780 K CA 0.598 56.933 56.287 0.080 0.000 0.938 780 K CB -0.325 32.275 32.500 0.166 0.000 0.718 780 K HN -0.038 nan 8.250 nan 0.000 0.442 781 S N 1.893 117.624 115.700 0.052 0.000 2.359 781 S HA -0.145 4.328 4.470 0.005 0.000 0.223 781 S C 2.049 176.663 174.600 0.024 0.000 1.039 781 S CA 1.703 59.932 58.200 0.049 0.000 1.042 781 S CB -0.370 62.857 63.200 0.044 0.000 0.915 781 S HN 0.500 nan 8.310 nan 0.000 0.439 782 I N -0.585 119.984 120.570 -0.002 0.000 2.761 782 I HA 0.044 4.217 4.170 0.005 0.000 0.261 782 I C 2.107 178.179 176.117 -0.076 0.000 1.198 782 I CA 0.863 62.149 61.300 -0.023 0.000 1.482 782 I CB -0.278 37.712 38.000 -0.015 0.000 1.100 782 I HN 0.176 nan 8.210 nan 0.000 0.445 783 L N 0.913 122.046 121.223 -0.151 0.000 2.095 783 L HA 0.003 4.346 4.340 0.005 0.000 0.204 783 L C 1.757 178.368 176.870 -0.431 0.000 1.080 783 L CA 1.920 56.546 54.840 -0.357 0.000 0.759 783 L CB -0.717 41.002 42.059 -0.567 0.000 0.914 783 L HN 0.197 nan 8.230 nan 0.000 0.439 784 Y N -0.557 119.743 120.300 0.001 0.000 2.467 784 Y HA 0.478 5.031 4.550 0.005 0.000 0.250 784 Y C 1.450 177.346 175.900 -0.007 0.000 1.155 784 Y CA -0.478 57.619 58.100 -0.006 0.000 1.249 784 Y CB -0.583 37.867 38.460 -0.016 0.000 1.146 784 Y HN 0.106 nan 8.280 nan 0.000 0.524 785 G N 0.764 109.624 108.800 0.101 0.000 2.527 785 G HA2 0.314 4.277 3.960 0.005 0.000 0.248 785 G HA3 0.314 4.277 3.960 0.005 0.000 0.248 785 G C 0.336 175.265 174.900 0.047 0.000 1.231 785 G CA -0.126 45.013 45.100 0.065 0.000 0.838 785 G HN 0.255 nan 8.290 nan 0.000 0.570 786 S N 0.727 116.450 115.700 0.038 0.000 2.598 786 S HA 0.074 4.547 4.470 0.005 0.000 0.256 786 S C 1.676 176.287 174.600 0.018 0.000 1.350 786 S CA 0.393 58.610 58.200 0.029 0.000 0.984 786 S CB 0.836 64.049 63.200 0.022 0.000 0.930 786 S HN 0.734 nan 8.310 nan 0.000 0.577 787 K N 1.347 121.756 120.400 0.014 0.000 2.020 787 K HA -0.211 4.112 4.320 0.005 0.000 0.212 787 K C 1.872 178.475 176.600 0.006 0.000 1.050 787 K CA 1.894 58.186 56.287 0.008 0.000 0.929 787 K CB -0.875 31.629 32.500 0.007 0.000 0.714 787 K HN 0.510 nan 8.250 nan 0.000 0.443 788 N N 0.933 119.636 118.700 0.006 0.000 2.080 788 N HA -0.151 4.592 4.740 0.005 0.000 0.189 788 N C 1.900 177.412 175.510 0.004 0.000 1.036 788 N CA 1.599 54.651 53.050 0.003 0.000 0.846 788 N CB -0.149 38.340 38.487 0.002 0.000 1.015 788 N HN 0.463 nan 8.380 nan 0.000 0.423 789 Q N 0.439 120.244 119.800 0.008 0.000 2.152 789 Q HA -0.181 4.162 4.340 0.005 0.000 0.206 789 Q C 2.042 178.048 176.000 0.010 0.000 0.985 789 Q CA 1.603 57.413 55.803 0.011 0.000 0.863 789 Q CB -0.102 28.647 28.738 0.018 0.000 0.904 789 Q HN 0.378 nan 8.270 nan 0.000 0.422 790 K N 0.522 120.927 120.400 0.009 0.000 2.057 790 K HA -0.171 4.152 4.320 0.005 0.000 0.206 790 K C 1.345 177.945 176.600 0.001 0.000 1.050 790 K CA 1.511 57.800 56.287 0.004 0.000 0.935 790 K CB 0.146 32.646 32.500 0.000 0.000 0.715 790 K HN 0.135 nan 8.250 nan 0.000 0.439 791 D N 0.974 121.373 120.400 -0.001 0.000 2.144 791 D HA -0.148 4.495 4.640 0.005 0.000 0.200 791 D C 1.911 178.208 176.300 -0.006 0.000 0.978 791 D CA 0.611 54.608 54.000 -0.004 0.000 0.833 791 D CB -0.062 40.735 40.800 -0.004 0.000 0.961 791 D HN 0.149 nan 8.370 nan 0.000 0.470 792 L N 1.205 122.426 121.223 -0.003 0.000 2.081 792 L HA -0.148 4.195 4.340 0.005 0.000 0.212 792 L C 2.065 178.932 176.870 -0.005 0.000 1.080 792 L CA 1.400 56.237 54.840 -0.005 0.000 0.754 792 L CB -0.504 41.554 42.059 -0.001 0.000 0.893 792 L HN -0.011 nan 8.230 nan 0.000 0.433 793 I N -1.412 119.158 120.570 -0.000 0.000 2.400 793 I HA -0.219 3.954 4.170 0.005 0.000 0.248 793 I C 2.237 178.351 176.117 -0.004 0.000 1.109 793 I CA 0.947 62.247 61.300 0.001 0.000 1.425 793 I CB -0.120 37.888 38.000 0.012 0.000 1.094 793 I HN 0.146 nan 8.210 nan 0.000 0.425 794 I N 0.634 121.201 120.570 -0.006 0.000 2.546 794 I HA -0.194 3.979 4.170 0.005 0.000 0.255 794 I C 2.480 178.588 176.117 -0.015 0.000 1.163 794 I CA 1.133 62.428 61.300 -0.009 0.000 1.457 794 I CB -0.357 37.638 38.000 -0.008 0.000 1.092 794 I HN 0.260 nan 8.210 nan 0.000 0.434 795 S N 0.540 116.230 115.700 -0.017 0.000 2.595 795 S HA -0.047 4.426 4.470 0.005 0.000 0.235 795 S C 1.676 176.258 174.600 -0.029 0.000 0.974 795 S CA 0.524 58.710 58.200 -0.023 0.000 0.942 795 S CB -0.198 62.990 63.200 -0.021 0.000 0.766 795 S HN 0.335 nan 8.310 nan 0.000 0.536 796 K N 0.742 121.126 120.400 -0.026 0.000 2.323 796 K HA 0.375 4.698 4.320 0.005 0.000 0.197 796 K C 1.450 178.031 176.600 -0.032 0.000 1.043 796 K CA 0.471 56.740 56.287 -0.031 0.000 0.997 796 K CB -0.018 32.464 32.500 -0.030 0.000 0.807 796 K HN 0.518 nan 8.250 nan 0.000 0.497 797 I N 0.198 120.752 120.570 -0.027 0.000 4.312 797 I HA 0.062 4.235 4.170 0.005 0.000 0.324 797 I C 0.585 176.685 176.117 -0.028 0.000 1.298 797 I CA -0.169 61.115 61.300 -0.026 0.000 1.231 797 I CB 0.499 38.488 38.000 -0.019 0.000 1.152 797 I HN -0.110 nan 8.210 nan 0.000 0.421 798 L N 5.336 126.542 121.223 -0.029 0.000 2.513 798 L HA 0.108 4.451 4.340 0.005 0.000 0.272 798 L C -1.756 175.087 176.870 -0.044 0.000 1.187 798 L CA -1.349 53.474 54.840 -0.029 0.000 0.895 798 L CB 0.078 42.121 42.059 -0.027 0.000 1.147 798 L HN -0.085 nan 8.230 nan 0.000 0.483 799 P HA 0.028 nan 4.420 nan 0.000 0.265 799 P C 0.154 177.405 177.300 -0.081 0.000 1.193 799 P CA -0.086 62.992 63.100 -0.037 0.000 0.765 799 P CB 0.563 32.283 31.700 0.034 0.000 0.823 800 R N 1.468 121.821 120.500 -0.244 0.000 2.139 800 R HA -0.120 4.223 4.340 0.005 0.000 0.243 800 R C 0.517 176.779 176.300 -0.062 0.000 1.145 800 R CA 1.743 57.698 56.100 -0.241 0.000 0.976 800 R CB -0.272 29.725 30.300 -0.505 0.000 0.866 800 R HN 0.710 nan 8.270 nan 0.000 0.449 801 D N -3.089 117.343 120.400 0.053 0.000 2.692 801 D HA 0.104 4.747 4.640 0.005 0.000 0.303 801 D C -0.133 176.229 176.300 0.103 0.000 1.278 801 D CA -0.870 53.189 54.000 0.097 0.000 0.852 801 D CB 0.426 41.310 40.800 0.141 0.000 1.375 801 D HN -0.408 nan 8.370 nan 0.000 0.453 802 K N -0.429 120.011 120.400 0.067 0.000 2.281 802 K HA -0.098 4.225 4.320 0.005 0.000 0.203 802 K C 0.926 177.553 176.600 0.046 0.000 1.046 802 K CA 0.931 57.247 56.287 0.047 0.000 0.938 802 K CB -0.362 32.156 32.500 0.029 0.000 0.737 802 K HN 0.344 nan 8.250 nan 0.000 0.458 803 N N 0.396 119.128 118.700 0.054 0.000 2.258 803 N HA -0.058 4.685 4.740 0.005 0.000 0.183 803 N C 1.663 177.163 175.510 -0.018 0.000 1.029 803 N CA 0.950 53.998 53.050 -0.004 0.000 0.857 803 N CB -0.238 38.218 38.487 -0.053 0.000 1.008 803 N HN 0.241 nan 8.380 nan 0.000 0.433 804 H N 0.302 119.374 119.070 0.002 0.000 2.321 804 H HA -0.072 4.487 4.556 0.005 0.000 0.295 804 H C 1.841 177.173 175.328 0.006 0.000 1.102 804 H CA 2.041 58.091 56.048 0.003 0.000 1.266 804 H CB -0.291 29.472 29.762 0.001 0.000 1.363 804 H HN 0.305 nan 8.280 nan 0.000 0.492 805 A N 0.526 123.427 122.820 0.134 0.000 1.883 805 A HA -0.178 4.145 4.320 0.005 0.000 0.217 805 A C 2.400 180.015 177.584 0.052 0.000 1.186 805 A CA 1.696 53.779 52.037 0.076 0.000 0.624 805 A CB -0.894 18.139 19.000 0.056 0.000 0.822 805 A HN 0.383 nan 8.150 nan 0.000 0.444 806 L N -1.333 119.912 121.223 0.036 0.000 2.141 806 L HA -0.074 4.269 4.340 0.005 0.000 0.209 806 L C 0.660 177.539 176.870 0.016 0.000 1.094 806 L CA 0.957 55.809 54.840 0.020 0.000 0.763 806 L CB -0.105 41.959 42.059 0.007 0.000 0.908 806 L HN 0.399 nan 8.230 nan 0.000 0.437 807 N N -0.132 118.573 118.700 0.009 0.000 2.841 807 N HA 0.307 5.050 4.740 0.005 0.000 0.257 807 N C -1.010 174.510 175.510 0.018 0.000 1.396 807 N CA -0.154 52.897 53.050 0.001 0.000 0.823 807 N CB 0.434 38.905 38.487 -0.028 0.000 1.162 807 N HN -0.024 nan 8.380 nan 0.000 0.503 808 L N 0.665 121.914 121.223 0.044 0.000 2.421 808 L HA 0.440 4.783 4.340 0.005 0.000 0.263 808 L C 0.748 177.647 176.870 0.048 0.000 1.122 808 L CA -0.666 54.209 54.840 0.058 0.000 0.804 808 L CB 1.031 43.127 42.059 0.062 0.000 1.150 808 L HN 0.303 nan 8.230 nan 0.000 0.457 809 E N 0.263 120.492 120.200 0.047 0.000 2.250 809 E HA 0.090 4.443 4.350 0.005 0.000 0.269 809 E C -0.558 176.064 176.600 0.037 0.000 1.018 809 E CA -0.763 55.659 56.400 0.037 0.000 0.873 809 E CB 1.036 30.755 29.700 0.032 0.000 1.134 809 E HN 0.461 nan 8.360 nan 0.000 0.403 810 D N 1.202 121.622 120.400 0.035 0.000 2.392 810 D HA -0.108 4.535 4.640 0.005 0.000 0.228 810 D C 0.557 176.868 176.300 0.019 0.000 1.003 810 D CA 0.815 54.836 54.000 0.036 0.000 0.917 810 D CB -0.035 40.787 40.800 0.036 0.000 0.890 810 D HN 0.423 nan 8.370 nan 0.000 0.532 811 D N -0.997 119.413 120.400 0.015 0.000 2.500 811 D HA -0.053 4.590 4.640 0.005 0.000 0.217 811 D C 0.226 176.528 176.300 0.003 0.000 1.159 811 D CA -0.154 53.850 54.000 0.007 0.000 0.828 811 D CB -0.354 40.451 40.800 0.007 0.000 1.039 811 D HN -0.040 nan 8.370 nan 0.000 0.512 812 S N 0.893 116.598 115.700 0.009 0.000 2.562 812 S HA 0.183 4.656 4.470 0.005 0.000 0.281 812 S C -1.554 173.038 174.600 -0.012 0.000 1.333 812 S CA -0.696 57.506 58.200 0.004 0.000 1.052 812 S CB 1.673 64.884 63.200 0.019 0.000 0.884 812 S HN -0.233 nan 8.310 nan 0.000 0.506 813 P HA -0.238 nan 4.420 nan 0.000 0.218 813 P C 1.889 179.168 177.300 -0.035 0.000 1.165 813 P CA 1.633 64.718 63.100 -0.025 0.000 0.922 813 P CB -0.087 31.598 31.700 -0.026 0.000 0.794 814 M N -1.689 117.889 119.600 -0.036 0.000 2.088 814 M HA -0.180 4.303 4.480 0.005 0.000 0.256 814 M C 2.057 178.298 176.300 -0.099 0.000 1.071 814 M CA 1.906 57.173 55.300 -0.056 0.000 1.097 814 M CB -1.558 31.019 32.600 -0.039 0.000 1.315 814 M HN -0.049 nan 8.290 nan 0.000 0.406 815 I N -0.070 120.448 120.570 -0.087 0.000 2.353 815 I HA -0.210 3.963 4.170 0.005 0.000 0.248 815 I C 2.502 178.539 176.117 -0.133 0.000 1.119 815 I CA 1.090 62.309 61.300 -0.135 0.000 1.417 815 I CB -1.279 36.698 38.000 -0.037 0.000 1.078 815 I HN 0.316 nan 8.210 nan 0.000 0.421 816 L N -0.394 120.786 121.223 -0.073 0.000 2.131 816 L HA -0.210 4.133 4.340 0.005 0.000 0.210 816 L C 2.637 179.464 176.870 -0.072 0.000 1.092 816 L CA 1.326 56.133 54.840 -0.056 0.000 0.759 816 L CB -0.335 41.706 42.059 -0.029 0.000 0.903 816 L HN 0.216 nan 8.230 nan 0.000 0.435 817 M N -0.826 118.725 119.600 -0.082 0.000 2.160 817 M HA -0.131 4.353 4.480 0.005 0.000 0.264 817 M C 2.275 178.495 176.300 -0.133 0.000 1.073 817 M CA 1.583 56.839 55.300 -0.074 0.000 1.142 817 M CB -0.199 32.372 32.600 -0.049 0.000 1.358 817 M HN 0.114 nan 8.290 nan 0.000 0.422 818 I N 0.337 120.777 120.570 -0.217 0.000 2.315 818 I HA -0.322 3.851 4.170 0.005 0.000 0.251 818 I C 1.857 177.786 176.117 -0.314 0.000 1.125 818 I CA 1.473 62.577 61.300 -0.325 0.000 1.392 818 I CB -0.473 37.172 38.000 -0.591 0.000 1.065 818 I HN 0.297 nan 8.210 nan 0.000 0.424 819 K N -0.026 120.217 120.400 -0.262 0.000 2.426 819 K HA -0.002 4.321 4.320 0.005 0.000 0.193 819 K C 0.241 176.767 176.600 -0.123 0.000 1.028 819 K CA 0.081 56.272 56.287 -0.160 0.000 1.047 819 K CB -0.049 32.395 32.500 -0.093 0.000 0.821 819 K HN 0.214 nan 8.250 nan 0.000 0.513 820 D N 0.811 121.135 120.400 -0.127 0.000 2.210 820 D HA -0.011 4.632 4.640 0.005 0.000 0.249 820 D C 1.205 177.391 176.300 -0.190 0.000 1.062 820 D CA -0.277 53.650 54.000 -0.122 0.000 0.891 820 D CB 1.191 41.962 40.800 -0.048 0.000 1.186 820 D HN 0.058 nan 8.370 nan 0.000 0.432 821 Q N 1.992 121.602 119.800 -0.315 0.000 2.135 821 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 821 Q C 0.888 176.654 176.000 -0.390 0.000 0.981 821 Q CA 1.511 57.036 55.803 -0.463 0.000 0.856 821 Q CB -0.322 27.984 28.738 -0.719 0.000 0.902 821 Q HN 0.523 nan 8.270 nan 0.000 0.425 822 F N 0.861 120.847 119.950 0.061 0.000 2.317 822 F HA 0.356 4.887 4.527 0.006 0.000 0.290 822 F C 2.559 178.448 175.800 0.148 0.000 1.075 822 F CA 0.291 58.394 58.000 0.172 0.000 1.380 822 F CB -0.705 38.358 39.000 0.105 0.000 1.093 822 F HN 0.114 nan 8.300 nan 0.000 0.524 823 A N 1.332 124.273 122.820 0.203 0.000 2.019 823 A HA -0.243 4.080 4.320 0.005 0.000 0.219 823 A C 1.911 179.509 177.584 0.023 0.000 1.164 823 A CA 1.898 54.003 52.037 0.113 0.000 0.644 823 A CB -1.340 17.695 19.000 0.058 0.000 0.805 823 A HN 0.554 nan 8.150 nan 0.000 0.449 824 N N -1.206 117.439 118.700 -0.091 0.000 2.205 824 N HA -0.240 4.503 4.740 0.005 0.000 0.186 824 N C 1.355 176.766 175.510 -0.165 0.000 1.015 824 N CA 2.117 55.052 53.050 -0.192 0.000 0.862 824 N CB -0.837 37.461 38.487 -0.314 0.000 0.986 824 N HN 0.603 nan 8.380 nan 0.000 0.429 825 Y N 0.053 120.368 120.300 0.026 0.000 2.200 825 Y HA 0.006 4.558 4.550 0.003 0.000 0.290 825 Y C 2.383 178.297 175.900 0.024 0.000 1.137 825 Y CA 0.788 58.907 58.100 0.032 0.000 1.163 825 Y CB -0.144 38.351 38.460 0.058 0.000 0.988 825 Y HN -0.022 nan 8.280 nan 0.000 0.518 826 V N -0.009 120.015 119.914 0.184 0.000 2.594 826 V HA -0.275 3.848 4.120 0.005 0.000 0.253 826 V C 2.086 178.212 176.094 0.053 0.000 1.069 826 V CA 1.145 63.508 62.300 0.105 0.000 1.082 826 V CB -0.503 31.378 31.823 0.096 0.000 0.680 826 V HN 0.384 nan 8.190 nan 0.000 0.469 827 I N 0.025 120.611 120.570 0.026 0.000 2.193 827 I HA -0.199 3.974 4.170 0.005 0.000 0.240 827 I C 2.650 178.768 176.117 0.002 0.000 1.084 827 I CA 1.467 62.763 61.300 -0.006 0.000 1.365 827 I CB -1.286 36.686 38.000 -0.046 0.000 1.064 827 I HN 0.415 nan 8.210 nan 0.000 0.410 828 Q N 0.699 120.504 119.800 0.008 0.000 2.062 828 Q HA -0.299 4.045 4.340 0.005 0.000 0.209 828 Q C 2.220 178.239 176.000 0.032 0.000 0.996 828 Q CA 2.005 57.822 55.803 0.023 0.000 0.859 828 Q CB -0.351 28.415 28.738 0.048 0.000 0.920 828 Q HN 0.257 nan 8.270 nan 0.000 0.415 829 K N 1.083 121.512 120.400 0.047 0.000 2.044 829 K HA -0.131 4.192 4.320 0.005 0.000 0.210 829 K C 1.880 178.484 176.600 0.007 0.000 1.049 829 K CA 1.186 57.489 56.287 0.027 0.000 0.927 829 K CB -0.369 32.150 32.500 0.033 0.000 0.713 829 K HN 0.149 nan 8.250 nan 0.000 0.443 830 L N -0.296 120.931 121.223 0.008 0.000 2.046 830 L HA -0.212 4.131 4.340 0.005 0.000 0.208 830 L C 2.162 179.030 176.870 -0.002 0.000 1.077 830 L CA 1.046 55.885 54.840 -0.001 0.000 0.747 830 L CB -0.437 41.622 42.059 -0.000 0.000 0.896 830 L HN 0.038 nan 8.230 nan 0.000 0.432 831 V N 0.402 120.316 119.914 0.001 0.000 2.278 831 V HA -0.363 3.760 4.120 0.005 0.000 0.251 831 V C 2.234 178.328 176.094 0.000 0.000 1.062 831 V CA 2.210 64.511 62.300 0.001 0.000 1.038 831 V CB -0.722 31.104 31.823 0.004 0.000 0.646 831 V HN 0.545 nan 8.190 nan 0.000 0.447 832 N N 0.562 119.261 118.700 -0.001 0.000 2.106 832 N HA -0.102 4.641 4.740 0.005 0.000 0.188 832 N C 1.650 177.152 175.510 -0.013 0.000 1.029 832 N CA 1.866 54.913 53.050 -0.005 0.000 0.848 832 N CB -0.533 37.950 38.487 -0.006 0.000 1.007 832 N HN 0.580 nan 8.380 nan 0.000 0.423 833 V N -2.109 117.794 119.914 -0.019 0.000 3.646 833 V HA 0.233 4.356 4.120 0.005 0.000 0.277 833 V C 0.629 176.713 176.094 -0.017 0.000 1.274 833 V CA -0.151 62.133 62.300 -0.026 0.000 1.164 833 V CB -0.559 31.239 31.823 -0.042 0.000 0.926 833 V HN -0.086 nan 8.190 nan 0.000 0.442 834 S N 1.933 117.627 115.700 -0.010 0.000 2.523 834 S HA 0.268 4.741 4.470 0.005 0.000 0.275 834 S C 0.153 174.750 174.600 -0.005 0.000 1.281 834 S CA -0.259 57.937 58.200 -0.007 0.000 1.050 834 S CB 0.923 64.120 63.200 -0.004 0.000 0.937 834 S HN 0.799 nan 8.310 nan 0.000 0.492 835 E N 2.390 122.588 120.200 -0.004 0.000 2.374 835 E HA 0.202 4.555 4.350 0.005 0.000 0.260 835 E C 1.501 178.101 176.600 -0.001 0.000 1.101 835 E CA -0.207 56.191 56.400 -0.002 0.000 0.907 835 E CB 0.560 30.259 29.700 -0.002 0.000 1.014 835 E HN 0.677 nan 8.360 nan 0.000 0.427 836 G N 2.469 111.269 108.800 0.001 0.000 2.547 836 G HA2 -0.361 3.602 3.960 0.005 0.000 0.221 836 G HA3 -0.361 3.602 3.960 0.005 0.000 0.221 836 G C 1.324 176.225 174.900 0.002 0.000 1.140 836 G CA 1.310 46.411 45.100 0.002 0.000 0.760 836 G HN 0.651 nan 8.290 nan 0.000 0.583 837 E N 0.448 120.649 120.200 0.001 0.000 2.122 837 E HA 0.115 4.468 4.350 0.005 0.000 0.190 837 E C 2.580 179.180 176.600 0.000 0.000 0.977 837 E CA 1.307 57.708 56.400 0.001 0.000 0.820 837 E CB -0.711 28.989 29.700 0.000 0.000 0.770 837 E HN 0.240 nan 8.360 nan 0.000 0.462 838 G N 0.516 109.315 108.800 -0.001 0.000 2.408 838 G HA2 -0.206 3.757 3.960 0.005 0.000 0.213 838 G HA3 -0.206 3.757 3.960 0.005 0.000 0.213 838 G C 1.569 176.468 174.900 -0.001 0.000 1.177 838 G CA 0.556 45.654 45.100 -0.003 0.000 0.802 838 G HN 0.275 nan 8.290 nan 0.000 0.533 839 K N 0.565 120.964 120.400 -0.001 0.000 2.107 839 K HA -0.231 4.092 4.320 0.005 0.000 0.211 839 K C 2.367 178.969 176.600 0.004 0.000 1.049 839 K CA 1.890 58.177 56.287 0.001 0.000 0.927 839 K CB -0.172 32.328 32.500 0.001 0.000 0.714 839 K HN 0.288 nan 8.250 nan 0.000 0.452 840 K N 0.539 120.942 120.400 0.004 0.000 2.020 840 K HA -0.173 4.150 4.320 0.005 0.000 0.212 840 K C 2.047 178.652 176.600 0.009 0.000 1.050 840 K CA 1.958 58.249 56.287 0.007 0.000 0.929 840 K CB -0.144 32.361 32.500 0.007 0.000 0.714 840 K HN 0.177 nan 8.250 nan 0.000 0.443 841 L N 0.451 121.679 121.223 0.009 0.000 2.141 841 L HA -0.120 4.223 4.340 0.005 0.000 0.209 841 L C 2.383 179.261 176.870 0.012 0.000 1.094 841 L CA 0.807 55.654 54.840 0.013 0.000 0.763 841 L CB -0.442 41.624 42.059 0.010 0.000 0.908 841 L HN 0.219 nan 8.230 nan 0.000 0.437 842 I N -0.473 120.101 120.570 0.006 0.000 2.252 842 I HA -0.215 3.958 4.170 0.005 0.000 0.245 842 I C 2.497 178.618 176.117 0.007 0.000 1.102 842 I CA 0.903 62.205 61.300 0.003 0.000 1.385 842 I CB -0.208 37.791 38.000 -0.002 0.000 1.064 842 I HN 0.009 nan 8.210 nan 0.000 0.414 843 V N 1.298 121.218 119.914 0.009 0.000 2.261 843 V HA -0.284 3.839 4.120 0.005 0.000 0.246 843 V C 2.334 178.439 176.094 0.019 0.000 1.047 843 V CA 1.941 64.249 62.300 0.013 0.000 1.015 843 V CB -0.435 31.395 31.823 0.011 0.000 0.642 843 V HN 0.314 nan 8.190 nan 0.000 0.446 844 I N 0.527 121.109 120.570 0.019 0.000 2.264 844 I HA -0.273 3.900 4.170 0.005 0.000 0.248 844 I C 2.667 178.803 176.117 0.032 0.000 1.111 844 I CA 1.508 62.822 61.300 0.023 0.000 1.382 844 I CB -0.619 37.394 38.000 0.022 0.000 1.060 844 I HN 0.304 nan 8.210 nan 0.000 0.418 845 A N 1.164 124.004 122.820 0.033 0.000 1.908 845 A HA -0.182 4.141 4.320 0.005 0.000 0.218 845 A C 2.290 179.910 177.584 0.061 0.000 1.181 845 A CA 1.593 53.655 52.037 0.043 0.000 0.627 845 A CB -0.794 18.224 19.000 0.029 0.000 0.818 845 A HN 0.400 nan 8.150 nan 0.000 0.445 846 I N -1.151 119.447 120.570 0.045 0.000 2.202 846 I HA -0.263 3.910 4.170 0.005 0.000 0.242 846 I C 2.763 178.938 176.117 0.097 0.000 1.091 846 I CA 1.473 62.810 61.300 0.063 0.000 1.368 846 I CB -0.440 37.578 38.000 0.029 0.000 1.058 846 I HN 0.265 nan 8.210 nan 0.000 0.410 847 R N 0.901 121.436 120.500 0.060 0.000 2.103 847 R HA -0.187 4.156 4.340 0.005 0.000 0.242 847 R C 2.494 178.823 176.300 0.048 0.000 1.142 847 R CA 1.687 57.815 56.100 0.046 0.000 0.960 847 R CB -0.555 29.762 30.300 0.028 0.000 0.858 847 R HN 0.408 nan 8.270 nan 0.000 0.439 848 A N 0.275 123.129 122.820 0.056 0.000 1.908 848 A HA -0.241 4.083 4.320 0.005 0.000 0.218 848 A C 2.010 179.628 177.584 0.057 0.000 1.181 848 A CA 1.431 53.496 52.037 0.047 0.000 0.627 848 A CB -0.800 18.231 19.000 0.051 0.000 0.818 848 A HN 0.524 nan 8.150 nan 0.000 0.445 849 Y N 0.612 120.903 120.300 -0.014 0.000 2.274 849 Y HA -0.137 4.415 4.550 0.003 0.000 0.290 849 Y C 1.828 177.714 175.900 -0.024 0.000 1.145 849 Y CA 1.713 59.802 58.100 -0.019 0.000 1.203 849 Y CB -0.238 38.209 38.460 -0.021 0.000 0.984 849 Y HN 0.232 nan 8.280 nan 0.000 0.533 850 L N -0.372 120.819 121.223 -0.053 0.000 2.093 850 L HA -0.184 4.159 4.340 0.005 0.000 0.208 850 L C 2.120 178.891 176.870 -0.164 0.000 1.085 850 L CA 1.232 55.995 54.840 -0.127 0.000 0.755 850 L CB -0.654 41.400 42.059 -0.008 0.000 0.904 850 L HN 0.155 nan 8.230 nan 0.000 0.435 851 D N 0.619 120.956 120.400 -0.106 0.000 2.088 851 D HA -0.245 4.398 4.640 0.005 0.000 0.191 851 D C 1.999 178.223 176.300 -0.127 0.000 0.992 851 D CA 1.471 55.417 54.000 -0.090 0.000 0.831 851 D CB -0.261 40.507 40.800 -0.052 0.000 0.973 851 D HN 0.218 nan 8.370 nan 0.000 0.447 852 K N 0.220 120.530 120.400 -0.149 0.000 2.034 852 K HA -0.213 4.110 4.320 0.005 0.000 0.214 852 K C 2.122 178.608 176.600 -0.190 0.000 1.051 852 K CA 1.160 57.355 56.287 -0.153 0.000 0.931 852 K CB -0.325 32.085 32.500 -0.150 0.000 0.715 852 K HN -0.001 nan 8.250 nan 0.000 0.446 853 L N 1.833 122.872 121.223 -0.306 0.000 2.141 853 L HA -0.110 4.233 4.340 0.005 0.000 0.209 853 L C 1.923 178.681 176.870 -0.187 0.000 1.094 853 L CA 1.606 56.276 54.840 -0.284 0.000 0.763 853 L CB -0.898 40.903 42.059 -0.430 0.000 0.908 853 L HN 0.305 nan 8.230 nan 0.000 0.437 854 N N -0.286 118.315 118.700 -0.166 0.000 2.120 854 N HA -0.208 4.535 4.740 0.005 0.000 0.188 854 N C 1.906 177.365 175.510 -0.086 0.000 1.024 854 N CA 1.429 54.412 53.050 -0.112 0.000 0.852 854 N CB 0.034 38.468 38.487 -0.089 0.000 1.003 854 N HN 0.350 nan 8.380 nan 0.000 0.424 855 K N 0.116 120.466 120.400 -0.083 0.000 2.021 855 K HA 0.043 4.366 4.320 0.005 0.000 0.205 855 K C 0.172 176.737 176.600 -0.057 0.000 1.047 855 K CA 0.527 56.778 56.287 -0.060 0.000 0.943 855 K CB -0.118 32.349 32.500 -0.054 0.000 0.725 855 K HN 0.207 nan 8.250 nan 0.000 0.439 856 S N 1.423 117.083 115.700 -0.066 0.000 2.545 856 S HA 0.243 4.717 4.470 0.005 0.000 0.275 856 S C -0.183 174.382 174.600 -0.059 0.000 1.299 856 S CA -1.050 57.116 58.200 -0.056 0.000 1.048 856 S CB 1.006 64.173 63.200 -0.055 0.000 0.938 856 S HN 0.126 nan 8.310 nan 0.000 0.496 861 N N -0.089 118.559 118.700 -0.087 0.000 2.232 861 N HA -0.001 4.742 4.740 0.005 0.000 0.251 861 N C 1.338 176.660 175.510 -0.315 0.000 1.242 861 N CA 0.452 53.363 53.050 -0.231 0.000 0.837 861 N CB 1.095 39.494 38.487 -0.145 0.000 1.079 861 N HN 0.623 nan 8.380 nan 0.000 0.461 862 R N 1.069 121.270 120.500 -0.498 0.000 2.098 862 R HA 0.067 4.410 4.340 0.005 0.000 0.203 862 R C -0.067 176.103 176.300 -0.216 0.000 1.166 862 R CA 0.052 55.989 56.100 -0.271 0.000 1.090 862 R CB -0.086 30.122 30.300 -0.154 0.000 0.992 862 R HN 0.762 nan 8.270 nan 0.000 0.477 863 H N -0.047 119.017 119.070 -0.010 0.000 2.921 863 H HA -0.127 4.430 4.556 0.002 0.000 0.281 863 H C -0.562 174.762 175.328 -0.008 0.000 1.165 863 H CA 0.337 56.380 56.048 -0.008 0.000 1.151 863 H CB -2.193 27.565 29.762 -0.007 0.000 1.311 863 H HN 0.129 nan 8.280 nan 0.000 0.361 864 L N -0.135 121.112 121.223 0.041 0.000 2.506 864 L HA 0.083 4.426 4.340 0.005 0.000 0.281 864 L C 1.796 178.676 176.870 0.017 0.000 1.228 864 L CA 0.486 55.338 54.840 0.020 0.000 0.850 864 L CB 0.403 42.455 42.059 -0.012 0.000 1.110 864 L HN 0.424 nan 8.230 nan 0.000 0.496 865 A N 1.691 124.515 122.820 0.005 0.000 2.015 865 A HA -0.135 4.188 4.320 0.005 0.000 0.219 865 A C 2.295 179.859 177.584 -0.034 0.000 1.163 865 A CA 1.532 53.571 52.037 0.002 0.000 0.646 865 A CB -0.487 18.521 19.000 0.014 0.000 0.806 865 A HN 0.902 nan 8.150 nan 0.000 0.448 866 S N -0.491 115.161 115.700 -0.080 0.000 2.387 866 S HA -0.083 4.390 4.470 0.005 0.000 0.226 866 S C 1.686 176.235 174.600 -0.084 0.000 1.026 866 S CA 1.307 59.418 58.200 -0.148 0.000 0.972 866 S CB -0.711 62.355 63.200 -0.224 0.000 0.814 866 S HN 0.225 nan 8.310 nan 0.000 0.477 867 V N 2.032 121.928 119.914 -0.029 0.000 2.453 867 V HA -0.048 4.075 4.120 0.005 0.000 0.247 867 V C 2.844 178.949 176.094 0.018 0.000 1.048 867 V CA 1.963 64.275 62.300 0.022 0.000 1.049 867 V CB -0.890 30.969 31.823 0.059 0.000 0.672 867 V HN 0.488 nan 8.190 nan 0.000 0.457 868 E N 0.841 121.049 120.200 0.014 0.000 2.118 868 E HA -0.254 4.099 4.350 0.005 0.000 0.195 868 E C 2.059 178.668 176.600 0.015 0.000 0.992 868 E CA 1.540 57.953 56.400 0.022 0.000 0.804 868 E CB -0.191 29.528 29.700 0.030 0.000 0.741 868 E HN 0.389 nan 8.360 nan 0.000 0.458 869 K N -0.070 120.331 120.400 0.001 0.000 2.031 869 K HA 0.038 4.361 4.320 0.005 0.000 0.205 869 K C 2.059 178.660 176.600 0.001 0.000 1.049 869 K CA 1.194 57.483 56.287 0.002 0.000 0.939 869 K CB -0.433 32.061 32.500 -0.011 0.000 0.717 869 K HN 0.208 nan 8.250 nan 0.000 0.438 870 L N -0.031 121.186 121.223 -0.011 0.000 2.083 870 L HA -0.145 4.198 4.340 0.005 0.000 0.209 870 L C 2.354 179.234 176.870 0.016 0.000 1.083 870 L CA 1.210 56.049 54.840 -0.002 0.000 0.752 870 L CB -0.638 41.414 42.059 -0.011 0.000 0.899 870 L HN 0.210 nan 8.230 nan 0.000 0.433 871 A N 0.366 123.200 122.820 0.023 0.000 1.849 871 A HA -0.261 4.062 4.320 0.005 0.000 0.217 871 A C 2.546 180.141 177.584 0.020 0.000 1.202 871 A CA 2.220 54.272 52.037 0.025 0.000 0.629 871 A CB -1.055 17.959 19.000 0.024 0.000 0.834 871 A HN 0.389 nan 8.150 nan 0.000 0.447 872 A N -0.551 122.280 122.820 0.018 0.000 1.877 872 A HA -0.054 4.269 4.320 0.005 0.000 0.216 872 A C 2.128 179.722 177.584 0.016 0.000 1.186 872 A CA 1.600 53.648 52.037 0.017 0.000 0.620 872 A CB -0.735 18.276 19.000 0.019 0.000 0.822 872 A HN 0.498 nan 8.150 nan 0.000 0.443 873 L N -0.432 120.801 121.223 0.017 0.000 2.456 873 L HA -0.107 4.236 4.340 0.005 0.000 0.224 873 L C 2.229 179.108 176.870 0.014 0.000 1.148 873 L CA 0.362 55.212 54.840 0.016 0.000 0.825 873 L CB -0.347 41.722 42.059 0.017 0.000 0.937 873 L HN 0.257 nan 8.230 nan 0.000 0.450 874 V N -0.695 119.228 119.914 0.015 0.000 2.379 874 V HA -0.093 4.030 4.120 0.005 0.000 0.243 874 V C 1.403 177.505 176.094 0.013 0.000 1.035 874 V CA 0.788 63.096 62.300 0.015 0.000 1.035 874 V CB -0.098 31.735 31.823 0.018 0.000 0.673 874 V HN 0.399 nan 8.190 nan 0.000 0.457 875 E N 0.000 120.208 120.200 0.014 0.000 2.725 875 E HA 0.000 4.353 4.350 0.005 0.000 0.291 875 E CA 0.000 56.407 56.400 0.012 0.000 0.976 875 E CB 0.000 29.707 29.700 0.012 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440