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_C 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 63.245 63.200 0.074 0.000 0.593 516 P HA -0.071 nan 4.420 nan 0.000 0.215 516 P C 1.381 178.656 177.300 -0.043 0.000 1.157 516 P CA 1.044 64.126 63.100 -0.029 0.000 0.874 516 P CB 0.094 31.781 31.700 -0.022 0.000 0.790 517 L N -1.609 119.585 121.223 -0.048 0.000 2.046 517 L HA -0.179 4.164 4.340 0.004 0.000 0.208 517 L C 2.530 179.429 176.870 0.048 0.000 1.077 517 L CA 1.325 56.171 54.840 0.011 0.000 0.747 517 L CB -0.900 41.173 42.059 0.024 0.000 0.896 517 L HN -0.057 nan 8.230 nan 0.000 0.432 518 L N -0.638 120.540 121.223 -0.076 0.000 2.079 518 L HA -0.241 4.102 4.340 0.004 0.000 0.210 518 L C 2.483 179.246 176.870 -0.178 0.000 1.081 518 L CA 1.371 56.040 54.840 -0.285 0.000 0.752 518 L CB -0.389 41.458 42.059 -0.353 0.000 0.896 518 L HN 0.338 nan 8.230 nan 0.000 0.433 519 E N -0.666 119.467 120.200 -0.112 0.000 2.107 519 E HA -0.260 4.093 4.350 0.004 0.000 0.191 519 E C 2.045 178.594 176.600 -0.085 0.000 0.982 519 E CA 0.656 57.001 56.400 -0.093 0.000 0.809 519 E CB -0.075 29.586 29.700 -0.065 0.000 0.756 519 E HN 0.444 nan 8.360 nan 0.000 0.459 520 Q N 0.591 120.349 119.800 -0.070 0.000 2.437 520 Q HA -0.142 4.200 4.340 0.004 0.000 0.210 520 Q C 1.937 177.886 176.000 -0.085 0.000 0.972 520 Q CA 0.489 56.254 55.803 -0.064 0.000 0.903 520 Q CB 0.167 28.875 28.738 -0.049 0.000 0.967 520 Q HN 0.224 nan 8.270 nan 0.000 0.486 521 L N 0.445 121.602 121.223 -0.111 0.000 2.130 521 L HA -0.060 4.283 4.340 0.004 0.000 0.200 521 L C 2.480 179.259 176.870 -0.152 0.000 1.075 521 L CA 1.482 56.228 54.840 -0.157 0.000 0.768 521 L CB -0.345 41.592 42.059 -0.204 0.000 0.933 521 L HN 0.124 nan 8.230 nan 0.000 0.451 522 R N -0.892 119.506 120.500 -0.170 0.000 2.066 522 R HA -0.046 4.297 4.340 0.004 0.000 0.232 522 R C 1.071 177.284 176.300 -0.145 0.000 1.131 522 R CA 1.553 57.534 56.100 -0.197 0.000 0.955 522 R CB -1.007 29.154 30.300 -0.231 0.000 0.851 522 R HN 0.293 nan 8.270 nan 0.000 0.432 523 N N 0.395 119.028 118.700 -0.112 0.000 2.471 523 N HA -0.001 4.742 4.740 0.004 0.000 0.205 523 N C 0.257 175.726 175.510 -0.068 0.000 1.251 523 N CA 0.475 53.476 53.050 -0.083 0.000 0.843 523 N CB 1.048 39.494 38.487 -0.068 0.000 1.044 523 N HN 0.323 nan 8.380 nan 0.000 0.461 524 S N -1.651 114.005 115.700 -0.072 0.000 2.769 524 S HA 0.192 4.665 4.470 0.004 0.000 0.258 524 S C 0.761 175.333 174.600 -0.047 0.000 1.080 524 S CA -0.313 57.855 58.200 -0.054 0.000 0.943 524 S CB 0.230 63.399 63.200 -0.052 0.000 0.893 524 S HN 0.115 nan 8.310 nan 0.000 0.490 533 N N 1.683 120.397 118.700 0.023 0.000 2.347 533 N HA 0.485 5.228 4.740 0.004 0.000 0.253 533 N C 0.200 175.741 175.510 0.052 0.000 1.274 533 N CA 0.021 53.094 53.050 0.039 0.000 0.941 533 N CB 0.303 38.835 38.487 0.076 0.000 1.200 533 N HN 0.200 nan 8.380 nan 0.000 0.514 534 M N -0.065 119.571 119.600 0.060 0.000 2.159 534 M HA 0.271 4.754 4.480 0.004 0.000 0.293 534 M C 0.340 176.787 176.300 0.244 0.000 1.186 534 M CA -0.373 54.973 55.300 0.077 0.000 1.073 534 M CB 0.975 33.536 32.600 -0.065 0.000 1.419 534 M HN 0.704 nan 8.290 nan 0.000 0.490 535 S N -0.597 115.241 115.700 0.230 0.000 2.720 535 S HA 0.502 4.975 4.470 0.004 0.000 0.287 535 S C 0.405 175.135 174.600 0.216 0.000 1.168 535 S CA -1.018 57.321 58.200 0.232 0.000 0.832 535 S CB 0.742 63.990 63.200 0.079 0.000 1.166 535 S HN 0.738 nan 8.310 nan 0.000 0.493 536 L N 1.101 122.381 121.223 0.095 0.000 2.187 536 L HA -0.117 4.226 4.340 0.004 0.000 0.213 536 L C 2.586 179.498 176.870 0.069 0.000 1.100 536 L CA 1.765 56.646 54.840 0.068 0.000 0.765 536 L CB -0.682 41.377 42.059 0.001 0.000 0.904 536 L HN 0.852 nan 8.230 nan 0.000 0.437 537 K N -0.863 119.571 120.400 0.058 0.000 2.365 537 K HA -0.122 4.200 4.320 0.004 0.000 0.199 537 K C 0.832 177.463 176.600 0.053 0.000 1.045 537 K CA 1.139 57.458 56.287 0.054 0.000 0.962 537 K CB -0.079 32.435 32.500 0.023 0.000 0.759 537 K HN 0.260 nan 8.250 nan 0.000 0.469 538 D N 1.732 122.152 120.400 0.032 0.000 2.347 538 D HA -0.017 4.626 4.640 0.004 0.000 0.213 538 D C 1.646 177.916 176.300 -0.049 0.000 0.985 538 D CA 0.771 54.768 54.000 -0.004 0.000 0.879 538 D CB 0.242 41.029 40.800 -0.021 0.000 0.919 538 D HN 0.554 nan 8.370 nan 0.000 0.526 539 I N -2.508 118.017 120.570 -0.075 0.000 3.974 539 I HA 0.191 4.364 4.170 0.004 0.000 0.334 539 I C 1.320 177.440 176.117 0.005 0.000 1.437 539 I CA -0.450 60.730 61.300 -0.199 0.000 1.113 539 I CB -0.293 37.324 38.000 -0.639 0.000 1.063 539 I HN -0.307 nan 8.210 nan 0.000 0.400 540 F N 2.967 122.907 119.950 -0.018 0.000 2.287 540 F HA -0.056 4.474 4.527 0.004 0.000 0.301 540 F C 2.004 177.849 175.800 0.075 0.000 1.069 540 F CA 1.786 59.800 58.000 0.024 0.000 1.372 540 F CB -0.130 38.881 39.000 0.019 0.000 1.056 540 F HN 0.186 nan 8.300 nan 0.000 0.523 541 G N -1.370 107.534 108.800 0.174 0.000 2.403 541 G HA2 -0.156 3.806 3.960 0.004 0.000 0.216 541 G HA3 -0.156 3.806 3.960 0.004 0.000 0.216 541 G C 0.704 175.566 174.900 -0.063 0.000 1.154 541 G CA 0.713 45.910 45.100 0.162 0.000 0.784 541 G HN 0.616 nan 8.290 nan 0.000 0.538 542 H N -0.185 118.834 119.070 -0.086 0.000 2.674 542 H HA 0.316 4.875 4.556 0.004 0.000 0.235 542 H C 0.981 176.363 175.328 0.090 0.000 1.330 542 H CA -0.210 55.856 56.048 0.030 0.000 1.052 542 H CB 0.938 30.795 29.762 0.157 0.000 1.954 542 H HN 0.195 nan 8.280 nan 0.000 0.566 543 S N 0.757 116.502 115.700 0.074 0.000 2.345 543 S HA -0.128 4.345 4.470 0.004 0.000 0.220 543 S C 2.093 176.795 174.600 0.170 0.000 1.031 543 S CA 0.643 58.901 58.200 0.095 0.000 0.996 543 S CB 0.049 63.258 63.200 0.014 0.000 0.882 543 S HN 0.271 nan 8.310 nan 0.000 0.445 544 L N 2.172 123.446 121.223 0.086 0.000 2.042 544 L HA -0.118 4.224 4.340 0.004 0.000 0.210 544 L C 2.364 179.311 176.870 0.129 0.000 1.076 544 L CA 1.886 56.773 54.840 0.079 0.000 0.749 544 L CB -0.516 41.551 42.059 0.014 0.000 0.893 544 L HN 0.393 nan 8.230 nan 0.000 0.432 545 E N -1.737 118.560 120.200 0.161 0.000 2.274 545 E HA -0.213 4.140 4.350 0.004 0.000 0.194 545 E C 1.996 178.707 176.600 0.186 0.000 0.996 545 E CA 0.640 57.136 56.400 0.160 0.000 0.840 545 E CB -0.146 29.653 29.700 0.165 0.000 0.772 545 E HN 0.506 nan 8.360 nan 0.000 0.491 546 F N 0.382 120.387 119.950 0.092 0.000 2.234 546 F HA -0.071 4.458 4.527 0.004 0.000 0.296 546 F C 2.408 178.276 175.800 0.113 0.000 1.089 546 F CA 0.752 58.811 58.000 0.099 0.000 1.343 546 F CB -0.233 38.845 39.000 0.130 0.000 1.040 546 F HN 0.196 nan 8.300 nan 0.000 0.498 547 C N -0.156 119.318 119.300 0.290 0.000 2.435 547 C HA -0.111 4.351 4.460 0.004 0.000 0.279 547 C C 2.309 177.417 174.990 0.198 0.000 1.321 547 C CA 0.729 59.885 59.018 0.229 0.000 1.752 547 C CB -0.989 26.869 27.740 0.197 0.000 1.959 547 C HN 0.315 nan 8.230 nan 0.000 0.500 548 K N 0.373 120.871 120.400 0.163 0.000 2.444 548 K HA 0.039 4.361 4.320 0.004 0.000 0.193 548 K C -0.173 176.567 176.600 0.233 0.000 1.024 548 K CA 0.302 56.691 56.287 0.171 0.000 1.077 548 K CB -0.002 32.563 32.500 0.107 0.000 0.833 548 K HN 0.519 nan 8.250 nan 0.000 0.517 549 D N 0.291 120.759 120.400 0.113 0.000 2.192 549 D HA 0.010 4.653 4.640 0.004 0.000 0.246 549 D C 0.879 177.001 176.300 -0.297 0.000 1.042 549 D CA -0.387 53.587 54.000 -0.044 0.000 0.847 549 D CB 1.631 42.337 40.800 -0.156 0.000 1.186 549 D HN -0.073 nan 8.370 nan 0.000 0.461 550 Q N 2.249 121.536 119.800 -0.855 0.000 2.030 550 Q HA -0.253 4.089 4.340 0.004 0.000 0.204 550 Q C 1.034 176.635 176.000 -0.665 0.000 0.986 550 Q CA 1.540 56.515 55.803 -1.380 0.000 0.843 550 Q CB 0.041 27.715 28.738 -1.773 0.000 0.904 550 Q HN 0.643 nan 8.270 nan 0.000 0.420 551 H N -1.021 117.836 119.070 -0.355 0.000 2.333 551 H HA -0.022 4.537 4.556 0.004 0.000 0.302 551 H C 2.065 177.325 175.328 -0.113 0.000 1.075 551 H CA 1.314 57.236 56.048 -0.209 0.000 1.348 551 H CB -0.668 28.975 29.762 -0.199 0.000 1.393 551 H HN 0.521 nan 8.280 nan 0.000 0.509 552 G N 0.280 109.021 108.800 -0.098 0.000 2.513 552 G HA2 -0.333 3.629 3.960 0.004 0.000 0.219 552 G HA3 -0.333 3.629 3.960 0.004 0.000 0.219 552 G C 2.107 177.171 174.900 0.274 0.000 1.160 552 G CA 1.481 46.563 45.100 -0.030 0.000 0.767 552 G HN 0.444 nan 8.290 nan 0.000 0.571 553 S N 0.174 115.942 115.700 0.114 0.000 2.348 553 S HA -0.117 4.355 4.470 0.004 0.000 0.221 553 S C 2.502 177.170 174.600 0.113 0.000 1.033 553 S CA 1.529 59.817 58.200 0.147 0.000 1.010 553 S CB -0.256 63.017 63.200 0.121 0.000 0.891 553 S HN 0.470 nan 8.310 nan 0.000 0.442 554 R N -0.626 119.893 120.500 0.032 0.000 2.127 554 R HA -0.074 4.268 4.340 0.004 0.000 0.238 554 R C 2.122 178.473 176.300 0.084 0.000 1.134 554 R CA 1.626 57.729 56.100 0.005 0.000 0.975 554 R CB -0.576 29.701 30.300 -0.039 0.000 0.865 554 R HN 0.571 nan 8.270 nan 0.000 0.447 555 F N 1.515 121.486 119.950 0.034 0.000 2.075 555 F HA -0.175 4.355 4.527 0.004 0.000 0.297 555 F C 1.977 177.806 175.800 0.048 0.000 1.113 555 F CA 1.460 59.496 58.000 0.061 0.000 1.218 555 F CB -0.249 38.838 39.000 0.145 0.000 0.984 555 F HN -0.143 nan 8.300 nan 0.000 0.472 556 I N 0.182 120.774 120.570 0.037 0.000 2.286 556 I HA -0.310 3.862 4.170 0.004 0.000 0.248 556 I C 2.400 178.409 176.117 -0.181 0.000 1.115 556 I CA 1.396 62.620 61.300 -0.127 0.000 1.392 556 I CB -0.630 37.441 38.000 0.118 0.000 1.065 556 I HN 0.309 nan 8.210 nan 0.000 0.418 557 Q N 0.144 119.895 119.800 -0.081 0.000 2.096 557 Q HA -0.259 4.083 4.340 0.004 0.000 0.204 557 Q C 2.358 178.250 176.000 -0.180 0.000 0.982 557 Q CA 1.618 57.369 55.803 -0.086 0.000 0.850 557 Q CB -0.207 28.519 28.738 -0.019 0.000 0.901 557 Q HN 0.395 nan 8.270 nan 0.000 0.422 558 R N 0.405 120.784 120.500 -0.201 0.000 2.066 558 R HA -0.139 4.203 4.340 0.004 0.000 0.232 558 R C 1.839 177.944 176.300 -0.324 0.000 1.131 558 R CA 1.148 57.113 56.100 -0.226 0.000 0.955 558 R CB 0.157 30.356 30.300 -0.168 0.000 0.851 558 R HN 0.171 nan 8.270 nan 0.000 0.432 559 E N 0.853 120.794 120.200 -0.433 0.000 2.150 559 E HA -0.168 4.184 4.350 0.004 0.000 0.193 559 E C 2.061 178.434 176.600 -0.378 0.000 0.985 559 E CA 0.838 56.981 56.400 -0.429 0.000 0.814 559 E CB -0.163 29.192 29.700 -0.575 0.000 0.752 559 E HN 0.418 nan 8.360 nan 0.000 0.466 560 L N 0.300 121.282 121.223 -0.402 0.000 2.191 560 L HA -0.102 4.240 4.340 0.004 0.000 0.212 560 L C 2.283 178.731 176.870 -0.703 0.000 1.103 560 L CA 0.883 55.452 54.840 -0.451 0.000 0.769 560 L CB -0.378 41.407 42.059 -0.456 0.000 0.908 560 L HN 0.043 nan 8.230 nan 0.000 0.438 561 A N -0.588 121.709 122.820 -0.873 0.000 2.119 561 A HA -0.098 4.224 4.320 0.004 0.000 0.216 561 A C 2.055 179.204 177.584 -0.725 0.000 1.152 561 A CA 1.698 52.891 52.037 -1.408 0.000 0.708 561 A CB -0.392 18.043 19.000 -0.941 0.000 0.805 561 A HN 0.480 nan 8.150 nan 0.000 0.460 562 T N -4.753 109.537 114.554 -0.439 0.000 3.058 562 T HA 0.278 4.631 4.350 0.004 0.000 0.278 562 T C 0.423 175.012 174.700 -0.184 0.000 0.974 562 T CA 0.328 62.276 62.100 -0.253 0.000 0.893 562 T CB -0.066 68.688 68.868 -0.190 0.000 1.138 562 T HN 0.054 nan 8.240 nan 0.000 0.529 563 S N 4.190 119.768 115.700 -0.204 0.000 2.565 563 S HA 0.502 4.974 4.470 0.004 0.000 0.274 563 S C -2.210 172.339 174.600 -0.086 0.000 1.309 563 S CA -0.894 57.226 58.200 -0.132 0.000 1.043 563 S CB 0.836 63.955 63.200 -0.135 0.000 0.939 563 S HN 0.395 nan 8.310 nan 0.000 0.504 564 P HA 0.140 nan 4.420 nan 0.000 0.271 564 P C 0.479 177.772 177.300 -0.012 0.000 1.233 564 P CA -0.242 62.841 63.100 -0.028 0.000 0.789 564 P CB 0.444 32.132 31.700 -0.020 0.000 0.951 565 A N 1.784 124.604 122.820 -0.001 0.000 1.948 565 A HA -0.200 4.122 4.320 0.004 0.000 0.220 565 A C 2.359 179.957 177.584 0.024 0.000 1.177 565 A CA 2.341 54.386 52.037 0.013 0.000 0.636 565 A CB -1.692 17.313 19.000 0.007 0.000 0.815 565 A HN 0.587 nan 8.150 nan 0.000 0.449 566 S N -0.484 115.226 115.700 0.016 0.000 2.368 566 S HA -0.178 4.295 4.470 0.004 0.000 0.225 566 S C 1.844 176.469 174.600 0.042 0.000 1.030 566 S CA 1.588 59.801 58.200 0.023 0.000 0.999 566 S CB -0.299 62.906 63.200 0.008 0.000 0.844 566 S HN 0.734 nan 8.310 nan 0.000 0.459 567 E N 0.789 121.009 120.200 0.033 0.000 2.152 567 E HA -0.054 4.299 4.350 0.004 0.000 0.192 567 E C 2.103 178.757 176.600 0.089 0.000 0.983 567 E CA 0.663 57.091 56.400 0.046 0.000 0.818 567 E CB -0.008 29.698 29.700 0.009 0.000 0.758 567 E HN 0.425 nan 8.360 nan 0.000 0.467 568 K N 0.943 121.397 120.400 0.089 0.000 2.026 568 K HA -0.161 4.162 4.320 0.004 0.000 0.208 568 K C 2.044 178.814 176.600 0.284 0.000 1.048 568 K CA 1.188 57.590 56.287 0.192 0.000 0.929 568 K CB -0.056 32.529 32.500 0.142 0.000 0.713 568 K HN 0.104 nan 8.250 nan 0.000 0.439 569 E N 0.503 120.803 120.200 0.168 0.000 2.097 569 E HA -0.197 4.155 4.350 0.004 0.000 0.196 569 E C 2.039 178.754 176.600 0.191 0.000 1.000 569 E CA 1.408 57.898 56.400 0.150 0.000 0.804 569 E CB -0.075 29.674 29.700 0.082 0.000 0.740 569 E HN 0.036 nan 8.360 nan 0.000 0.454 570 V N 1.496 121.513 119.914 0.172 0.000 2.358 570 V HA -0.248 3.874 4.120 0.004 0.000 0.246 570 V C 2.218 178.441 176.094 0.215 0.000 1.047 570 V CA 1.215 63.636 62.300 0.202 0.000 1.035 570 V CB -0.357 31.582 31.823 0.194 0.000 0.658 570 V HN 0.291 nan 8.190 nan 0.000 0.452 571 I N -0.476 120.227 120.570 0.222 0.000 2.179 571 I HA -0.258 3.914 4.170 0.004 0.000 0.242 571 I C 2.368 178.572 176.117 0.145 0.000 1.088 571 I CA 2.033 63.461 61.300 0.213 0.000 1.357 571 I CB -1.170 37.022 38.000 0.320 0.000 1.051 571 I HN 0.357 nan 8.210 nan 0.000 0.409 572 F N 2.741 122.680 119.950 -0.018 0.000 2.102 572 F HA -0.226 4.303 4.527 0.004 0.000 0.298 572 F C 2.271 177.929 175.800 -0.237 0.000 1.105 572 F CA 1.706 59.471 58.000 -0.392 0.000 1.239 572 F CB -0.353 38.295 39.000 -0.587 0.000 0.991 572 F HN 0.120 nan 8.300 nan 0.000 0.474 573 N N 0.462 119.199 118.700 0.061 0.000 2.443 573 N HA -0.169 4.574 4.740 0.004 0.000 0.184 573 N C 1.724 177.166 175.510 -0.114 0.000 1.037 573 N CA 1.127 54.171 53.050 -0.010 0.000 0.896 573 N CB -0.446 38.106 38.487 0.108 0.000 0.959 573 N HN 0.579 nan 8.380 nan 0.000 0.442 574 E N 0.487 120.618 120.200 -0.115 0.000 2.086 574 E HA -0.005 4.348 4.350 0.004 0.000 0.190 574 E C 1.535 178.011 176.600 -0.207 0.000 0.975 574 E CA 0.487 56.792 56.400 -0.157 0.000 0.813 574 E CB 0.200 29.800 29.700 -0.166 0.000 0.768 574 E HN 0.474 nan 8.360 nan 0.000 0.457 575 I N -1.369 119.044 120.570 -0.262 0.000 3.956 575 I HA 0.151 4.324 4.170 0.004 0.000 0.333 575 I C 2.077 177.964 176.117 -0.384 0.000 1.302 575 I CA -0.257 60.893 61.300 -0.251 0.000 1.122 575 I CB 0.061 37.965 38.000 -0.158 0.000 1.013 575 I HN -0.101 nan 8.210 nan 0.000 0.405 576 R N 0.848 120.990 120.500 -0.596 0.000 2.096 576 R HA -0.134 4.209 4.340 0.004 0.000 0.235 576 R C 0.938 177.013 176.300 -0.375 0.000 1.127 576 R CA 1.854 57.510 56.100 -0.740 0.000 0.968 576 R CB -0.876 28.845 30.300 -0.964 0.000 0.861 576 R HN 0.243 nan 8.270 nan 0.000 0.440 577 D N 1.041 121.286 120.400 -0.258 0.000 2.310 577 D HA -0.081 4.561 4.640 0.004 0.000 0.212 577 D C 0.092 176.323 176.300 -0.116 0.000 0.965 577 D CA 1.069 54.975 54.000 -0.155 0.000 0.879 577 D CB -0.095 40.634 40.800 -0.118 0.000 0.921 577 D HN 0.361 nan 8.370 nan 0.000 0.510 578 D N -0.807 119.516 120.400 -0.128 0.000 2.463 578 D HA 0.248 4.891 4.640 0.004 0.000 0.224 578 D C 1.471 177.739 176.300 -0.053 0.000 1.174 578 D CA -0.098 53.858 54.000 -0.073 0.000 0.829 578 D CB 0.352 41.114 40.800 -0.062 0.000 0.993 578 D HN -0.012 nan 8.370 nan 0.000 0.497 579 A N 0.747 123.520 122.820 -0.078 0.000 1.877 579 A HA -0.154 4.169 4.320 0.004 0.000 0.216 579 A C 2.001 179.642 177.584 0.095 0.000 1.186 579 A CA 0.777 52.800 52.037 -0.023 0.000 0.620 579 A CB -0.327 18.623 19.000 -0.083 0.000 0.822 579 A HN 0.178 nan 8.150 nan 0.000 0.443 580 I N 0.219 120.852 120.570 0.105 0.000 2.118 580 I HA -0.269 3.903 4.170 0.004 0.000 0.241 580 I C 2.487 178.650 176.117 0.078 0.000 1.070 580 I CA 2.090 63.470 61.300 0.133 0.000 1.327 580 I CB -1.389 36.670 38.000 0.098 0.000 1.034 580 I HN 0.619 nan 8.210 nan 0.000 0.405 581 E N 0.903 121.129 120.200 0.044 0.000 2.058 581 E HA -0.225 4.128 4.350 0.004 0.000 0.194 581 E C 2.461 179.083 176.600 0.036 0.000 0.997 581 E CA 1.244 57.662 56.400 0.030 0.000 0.801 581 E CB -0.086 29.622 29.700 0.014 0.000 0.746 581 E HN 0.435 nan 8.360 nan 0.000 0.450 582 L N 0.610 121.858 121.223 0.042 0.000 2.083 582 L HA -0.171 4.172 4.340 0.004 0.000 0.209 582 L C 2.698 179.603 176.870 0.059 0.000 1.083 582 L CA 1.120 55.992 54.840 0.053 0.000 0.752 582 L CB -0.399 41.701 42.059 0.068 0.000 0.899 582 L HN 0.138 nan 8.230 nan 0.000 0.433 583 S N 0.203 115.957 115.700 0.090 0.000 2.402 583 S HA -0.154 4.318 4.470 0.004 0.000 0.233 583 S C 1.567 176.198 174.600 0.051 0.000 1.030 583 S CA 1.368 59.621 58.200 0.089 0.000 1.003 583 S CB -0.306 62.965 63.200 0.118 0.000 0.813 583 S HN 0.481 nan 8.310 nan 0.000 0.477 584 N N 1.225 119.957 118.700 0.052 0.000 2.467 584 N HA 0.039 4.782 4.740 0.004 0.000 0.184 584 N C 0.153 175.725 175.510 0.103 0.000 1.106 584 N CA 0.327 53.426 53.050 0.081 0.000 0.892 584 N CB -0.120 38.398 38.487 0.051 0.000 0.969 584 N HN 0.446 nan 8.380 nan 0.000 0.454 585 D N 0.378 120.768 120.400 -0.016 0.000 2.255 585 D HA 0.004 4.647 4.640 0.004 0.000 0.249 585 D C 1.233 177.240 176.300 -0.489 0.000 1.078 585 D CA -0.231 53.681 54.000 -0.146 0.000 0.896 585 D CB 2.435 43.192 40.800 -0.072 0.000 1.194 585 D HN -0.207 nan 8.370 nan 0.000 0.429 586 V N 4.463 123.867 119.914 -0.849 0.000 2.453 586 V HA -0.235 3.887 4.120 0.004 0.000 0.252 586 V C 1.299 176.908 176.094 -0.809 0.000 1.068 586 V CA 1.822 63.273 62.300 -1.414 0.000 1.070 586 V CB -0.450 30.600 31.823 -1.288 0.000 0.664 586 V HN 0.606 nan 8.190 nan 0.000 0.461 587 F N -0.718 119.128 119.950 -0.174 0.000 2.680 587 F HA 0.346 4.875 4.527 0.004 0.000 0.290 587 F C 2.246 178.114 175.800 0.113 0.000 1.114 587 F CA 0.437 58.466 58.000 0.049 0.000 1.333 587 F CB -0.202 38.804 39.000 0.010 0.000 1.091 587 F HN 0.198 nan 8.300 nan 0.000 0.606 588 G N 0.887 109.780 108.800 0.156 0.000 2.572 588 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 588 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 588 G C 1.178 176.138 174.900 0.101 0.000 1.133 588 G CA 0.896 46.082 45.100 0.145 0.000 0.791 588 G HN 0.495 nan 8.290 nan 0.000 0.538 589 N N -0.746 117.928 118.700 -0.044 0.000 2.309 589 N HA -0.134 4.608 4.740 0.004 0.000 0.182 589 N C 1.687 177.156 175.510 -0.068 0.000 1.018 589 N CA 0.929 53.920 53.050 -0.098 0.000 0.876 589 N CB -0.562 37.801 38.487 -0.207 0.000 0.972 589 N HN 0.410 nan 8.380 nan 0.000 0.434 590 Y N 0.146 120.507 120.300 0.101 0.000 2.293 590 Y HA -0.023 4.529 4.550 0.004 0.000 0.291 590 Y C 2.306 178.282 175.900 0.127 0.000 1.137 590 Y CA 0.632 58.799 58.100 0.111 0.000 1.202 590 Y CB -0.145 38.371 38.460 0.093 0.000 0.990 590 Y HN -0.002 nan 8.280 nan 0.000 0.537 591 V N -0.215 119.874 119.914 0.290 0.000 2.379 591 V HA -0.246 3.877 4.120 0.004 0.000 0.245 591 V C 2.136 178.418 176.094 0.314 0.000 1.044 591 V CA 1.132 63.581 62.300 0.249 0.000 1.036 591 V CB -0.472 31.506 31.823 0.257 0.000 0.664 591 V HN 0.333 nan 8.190 nan 0.000 0.453 592 I N 0.178 120.930 120.570 0.302 0.000 2.226 592 I HA -0.260 3.913 4.170 0.004 0.000 0.245 592 I C 2.580 178.913 176.117 0.360 0.000 1.100 592 I CA 1.533 63.035 61.300 0.337 0.000 1.374 592 I CB -1.568 36.608 38.000 0.294 0.000 1.057 592 I HN 0.433 nan 8.210 nan 0.000 0.413 593 Q N 0.526 120.519 119.800 0.321 0.000 2.135 593 Q HA -0.204 4.138 4.340 0.004 0.000 0.204 593 Q C 2.108 178.236 176.000 0.214 0.000 0.981 593 Q CA 1.191 57.187 55.803 0.322 0.000 0.856 593 Q CB -0.163 28.708 28.738 0.221 0.000 0.902 593 Q HN 0.410 nan 8.270 nan 0.000 0.425 594 K N 0.149 120.644 120.400 0.158 0.000 2.211 594 K HA -0.074 4.249 4.320 0.004 0.000 0.203 594 K C 1.682 178.256 176.600 -0.043 0.000 1.050 594 K CA 0.916 57.248 56.287 0.075 0.000 0.945 594 K CB -0.166 32.360 32.500 0.043 0.000 0.732 594 K HN 0.234 nan 8.250 nan 0.000 0.451 595 F N -0.456 119.528 119.950 0.057 0.000 2.407 595 F HA -0.067 4.463 4.527 0.004 0.000 0.299 595 F C 1.843 177.519 175.800 -0.206 0.000 1.097 595 F CA 0.754 58.716 58.000 -0.063 0.000 1.422 595 F CB -0.193 38.778 39.000 -0.049 0.000 1.067 595 F HN -0.065 nan 8.300 nan 0.000 0.539 596 F N -0.243 119.740 119.950 0.055 0.000 2.335 596 F HA -0.082 4.447 4.527 0.004 0.000 0.296 596 F C 2.401 177.888 175.800 -0.521 0.000 1.091 596 F CA 0.953 58.891 58.000 -0.104 0.000 1.399 596 F CB -0.261 38.733 39.000 -0.011 0.000 1.067 596 F HN -0.085 nan 8.300 nan 0.000 0.520 597 E N -0.183 119.676 120.200 -0.567 0.000 2.076 597 E HA -0.123 4.230 4.350 0.004 0.000 0.190 597 E C 1.112 177.190 176.600 -0.870 0.000 0.979 597 E CA 1.195 56.930 56.400 -1.108 0.000 0.807 597 E CB -0.007 29.094 29.700 -0.998 0.000 0.761 597 E HN 0.403 nan 8.360 nan 0.000 0.454 598 F N -0.387 119.440 119.950 -0.205 0.000 2.688 598 F HA 0.345 4.874 4.527 0.004 0.000 0.310 598 F C 0.889 176.625 175.800 -0.107 0.000 1.098 598 F CA -0.362 57.548 58.000 -0.150 0.000 1.228 598 F CB 1.166 40.051 39.000 -0.190 0.000 1.042 598 F HN -0.038 nan 8.300 nan 0.000 0.557 599 G N 0.343 109.163 108.800 0.034 0.000 2.562 599 G HA2 0.390 4.352 3.960 0.004 0.000 0.275 599 G HA3 0.390 4.352 3.960 0.004 0.000 0.275 599 G C -0.109 174.789 174.900 -0.003 0.000 1.196 599 G CA -0.363 44.773 45.100 0.061 0.000 0.908 599 G HN 0.171 nan 8.290 nan 0.000 0.524 600 S N -0.418 115.248 115.700 -0.057 0.000 2.652 600 S HA 0.276 4.748 4.470 0.004 0.000 0.270 600 S C 1.283 175.832 174.600 -0.086 0.000 1.243 600 S CA -0.457 57.704 58.200 -0.065 0.000 0.999 600 S CB 1.922 65.071 63.200 -0.085 0.000 0.973 600 S HN 0.633 nan 8.310 nan 0.000 0.544 601 K N 0.029 120.402 120.400 -0.045 0.000 2.020 601 K HA -0.119 4.203 4.320 0.004 0.000 0.212 601 K C 1.857 178.415 176.600 -0.070 0.000 1.050 601 K CA 1.855 58.124 56.287 -0.029 0.000 0.929 601 K CB -0.403 32.091 32.500 -0.010 0.000 0.714 601 K HN 0.639 nan 8.250 nan 0.000 0.443 602 I N 1.377 121.891 120.570 -0.094 0.000 2.194 602 I HA -0.327 3.845 4.170 0.004 0.000 0.246 602 I C 2.215 178.202 176.117 -0.216 0.000 1.093 602 I CA 1.733 62.961 61.300 -0.120 0.000 1.355 602 I CB -1.179 36.752 38.000 -0.114 0.000 1.046 602 I HN 0.366 nan 8.210 nan 0.000 0.413 603 Q N 0.290 119.868 119.800 -0.370 0.000 2.083 603 Q HA -0.136 4.206 4.340 0.004 0.000 0.198 603 Q C 2.278 178.016 176.000 -0.437 0.000 0.969 603 Q CA 1.110 56.471 55.803 -0.737 0.000 0.838 603 Q CB -0.009 28.063 28.738 -1.110 0.000 0.900 603 Q HN 0.476 nan 8.270 nan 0.000 0.436 604 K N 0.440 120.688 120.400 -0.254 0.000 2.057 604 K HA -0.100 4.222 4.320 0.004 0.000 0.207 604 K C 1.747 178.330 176.600 -0.030 0.000 1.049 604 K CA 1.140 57.349 56.287 -0.130 0.000 0.931 604 K CB -0.063 32.487 32.500 0.083 0.000 0.714 604 K HN 0.150 nan 8.250 nan 0.000 0.440 605 N N 0.432 119.113 118.700 -0.033 0.000 2.149 605 N HA -0.120 4.622 4.740 0.004 0.000 0.188 605 N C 1.745 177.233 175.510 -0.038 0.000 1.019 605 N CA 1.438 54.481 53.050 -0.010 0.000 0.857 605 N CB -0.634 37.844 38.487 -0.015 0.000 0.997 605 N HN 0.127 nan 8.380 nan 0.000 0.426 606 T N 1.717 116.238 114.554 -0.055 0.000 2.777 606 T HA 0.030 4.382 4.350 0.004 0.000 0.266 606 T C 2.085 176.731 174.700 -0.091 0.000 1.040 606 T CA 0.621 62.709 62.100 -0.019 0.000 1.141 606 T CB -0.179 68.753 68.868 0.107 0.000 0.868 606 T HN 0.134 nan 8.240 nan 0.000 0.444 607 L N 0.619 121.742 121.223 -0.167 0.000 2.046 607 L HA -0.073 4.269 4.340 0.004 0.000 0.208 607 L C 2.677 179.134 176.870 -0.688 0.000 1.077 607 L CA 0.873 55.450 54.840 -0.439 0.000 0.747 607 L CB -0.810 40.917 42.059 -0.554 0.000 0.896 607 L HN 0.130 nan 8.230 nan 0.000 0.432 608 V N 0.118 119.855 119.914 -0.295 0.000 2.287 608 V HA -0.314 3.808 4.120 0.004 0.000 0.248 608 V C 1.991 178.028 176.094 -0.095 0.000 1.053 608 V CA 2.047 64.270 62.300 -0.128 0.000 1.027 608 V CB -0.581 31.291 31.823 0.081 0.000 0.646 608 V HN 0.462 nan 8.190 nan 0.000 0.447 609 D N -0.630 119.721 120.400 -0.081 0.000 2.310 609 D HA -0.145 4.498 4.640 0.004 0.000 0.212 609 D C 2.169 178.450 176.300 -0.032 0.000 0.965 609 D CA 0.841 54.822 54.000 -0.032 0.000 0.879 609 D CB -0.171 40.614 40.800 -0.025 0.000 0.921 609 D HN 0.541 nan 8.370 nan 0.000 0.510 610 Q N -1.036 118.698 119.800 -0.110 0.000 2.424 610 Q HA 0.030 4.372 4.340 0.004 0.000 0.204 610 Q C 1.010 177.114 176.000 0.172 0.000 0.933 610 Q CA 0.238 56.022 55.803 -0.031 0.000 0.929 610 Q CB 0.262 28.945 28.738 -0.092 0.000 1.037 610 Q HN 0.235 nan 8.270 nan 0.000 0.511 611 F N 1.149 121.137 119.950 0.065 0.000 2.446 611 F HA 0.131 4.661 4.527 0.004 0.000 0.292 611 F C 0.757 176.576 175.800 0.031 0.000 1.096 611 F CA 0.019 58.053 58.000 0.057 0.000 1.438 611 F CB -0.218 38.832 39.000 0.082 0.000 1.107 611 F HN -0.208 nan 8.300 nan 0.000 0.546 612 K N 0.662 121.186 120.400 0.206 0.000 2.477 612 K HA 0.147 4.469 4.320 0.004 0.000 0.275 612 K C 1.255 177.902 176.600 0.079 0.000 1.054 612 K CA 1.034 57.386 56.287 0.109 0.000 1.135 612 K CB -0.422 32.119 32.500 0.068 0.000 0.854 612 K HN 0.456 nan 8.250 nan 0.000 0.484 613 G N 2.898 111.729 108.800 0.051 0.000 2.199 613 G HA2 -0.262 3.701 3.960 0.004 0.000 0.254 613 G HA3 -0.262 3.701 3.960 0.004 0.000 0.254 613 G C 0.343 175.259 174.900 0.026 0.000 0.982 613 G CA 0.123 45.239 45.100 0.028 0.000 0.632 613 G HN 0.725 nan 8.290 nan 0.000 0.529 614 N N -0.348 118.380 118.700 0.046 0.000 2.170 614 N HA 0.194 4.936 4.740 0.004 0.000 0.222 614 N C 1.926 177.427 175.510 -0.014 0.000 1.218 614 N CA -0.116 52.950 53.050 0.026 0.000 0.889 614 N CB 0.041 38.564 38.487 0.060 0.000 1.083 614 N HN 0.179 nan 8.380 nan 0.000 0.520 615 M N 1.605 121.197 119.600 -0.012 0.000 2.082 615 M HA -0.168 4.315 4.480 0.004 0.000 0.258 615 M C 2.143 178.400 176.300 -0.072 0.000 1.071 615 M CA 1.748 57.017 55.300 -0.052 0.000 1.103 615 M CB -0.677 31.904 32.600 -0.031 0.000 1.307 615 M HN 0.099 nan 8.290 nan 0.000 0.409 616 K N -0.287 120.080 120.400 -0.055 0.000 2.032 616 K HA -0.254 4.068 4.320 0.004 0.000 0.209 616 K C 2.077 178.639 176.600 -0.064 0.000 1.048 616 K CA 2.027 58.279 56.287 -0.058 0.000 0.927 616 K CB -0.206 32.264 32.500 -0.050 0.000 0.712 616 K HN 0.402 nan 8.250 nan 0.000 0.441 617 Q N 0.491 120.257 119.800 -0.057 0.000 2.050 617 Q HA -0.171 4.171 4.340 0.004 0.000 0.202 617 Q C 2.118 178.071 176.000 -0.078 0.000 0.980 617 Q CA 1.690 57.459 55.803 -0.057 0.000 0.840 617 Q CB -0.095 28.619 28.738 -0.040 0.000 0.898 617 Q HN 0.362 nan 8.270 nan 0.000 0.424 618 L N 0.170 121.332 121.223 -0.101 0.000 2.046 618 L HA -0.171 4.171 4.340 0.004 0.000 0.208 618 L C 2.540 179.322 176.870 -0.147 0.000 1.077 618 L CA 1.189 55.941 54.840 -0.147 0.000 0.747 618 L CB -0.383 41.525 42.059 -0.251 0.000 0.896 618 L HN 0.188 nan 8.230 nan 0.000 0.432 619 S N -0.114 115.506 115.700 -0.133 0.000 2.423 619 S HA -0.049 4.423 4.470 0.004 0.000 0.231 619 S C 1.836 176.371 174.600 -0.108 0.000 1.014 619 S CA 0.998 59.126 58.200 -0.120 0.000 0.965 619 S CB -0.123 63.017 63.200 -0.100 0.000 0.785 619 S HN 0.312 nan 8.310 nan 0.000 0.495 620 L N 0.593 121.757 121.223 -0.098 0.000 2.529 620 L HA 0.148 4.490 4.340 0.004 0.000 0.223 620 L C 0.735 177.540 176.870 -0.109 0.000 1.113 620 L CA 0.288 55.072 54.840 -0.093 0.000 0.861 620 L CB -0.107 41.908 42.059 -0.074 0.000 1.012 620 L HN 0.206 nan 8.230 nan 0.000 0.461 621 Q N 0.133 119.863 119.800 -0.116 0.000 2.293 621 Q HA 0.060 4.402 4.340 0.004 0.000 0.251 621 Q C 1.036 176.919 176.000 -0.194 0.000 0.930 621 Q CA -0.177 55.545 55.803 -0.136 0.000 0.893 621 Q CB 1.734 30.413 28.738 -0.099 0.000 1.215 621 Q HN 0.173 nan 8.270 nan 0.000 0.425 622 M N 2.288 121.706 119.600 -0.304 0.000 2.149 622 M HA -0.233 4.249 4.480 0.004 0.000 0.261 622 M C 0.452 176.470 176.300 -0.469 0.000 1.064 622 M CA 1.976 56.995 55.300 -0.468 0.000 1.102 622 M CB 0.165 32.329 32.600 -0.728 0.000 1.369 622 M HN 0.755 nan 8.290 nan 0.000 0.408 623 Y N -1.355 118.868 120.300 -0.129 0.000 2.353 623 Y HA 0.232 4.785 4.550 0.004 0.000 0.294 623 Y C 2.476 178.286 175.900 -0.150 0.000 1.135 623 Y CA 0.252 58.260 58.100 -0.154 0.000 1.176 623 Y CB -0.412 37.955 38.460 -0.155 0.000 1.124 623 Y HN 0.263 nan 8.280 nan 0.000 0.537 624 A N 0.150 122.982 122.820 0.020 0.000 2.024 624 A HA -0.250 4.072 4.320 0.004 0.000 0.220 624 A C 2.182 179.691 177.584 -0.124 0.000 1.164 624 A CA 1.679 53.679 52.037 -0.062 0.000 0.643 624 A CB -1.532 17.414 19.000 -0.090 0.000 0.806 624 A HN 0.768 nan 8.150 nan 0.000 0.451 625 C N -1.005 118.221 119.300 -0.124 0.000 2.432 625 C HA 0.027 4.490 4.460 0.004 0.000 0.280 625 C C 2.484 177.401 174.990 -0.121 0.000 1.353 625 C CA 0.679 59.615 59.018 -0.137 0.000 1.766 625 C CB -1.169 26.489 27.740 -0.137 0.000 1.924 625 C HN 0.522 nan 8.230 nan 0.000 0.509 626 R N 1.277 121.717 120.500 -0.101 0.000 2.115 626 R HA 0.042 4.385 4.340 0.004 0.000 0.230 626 R C 2.268 178.536 176.300 -0.053 0.000 1.111 626 R CA 1.143 57.193 56.100 -0.083 0.000 0.976 626 R CB -1.118 29.130 30.300 -0.086 0.000 0.870 626 R HN 0.578 nan 8.270 nan 0.000 0.445 627 V N 1.441 121.327 119.914 -0.046 0.000 2.407 627 V HA -0.158 3.964 4.120 0.004 0.000 0.245 627 V C 2.401 178.459 176.094 -0.060 0.000 1.041 627 V CA 1.120 63.437 62.300 0.029 0.000 1.040 627 V CB -0.343 31.537 31.823 0.095 0.000 0.671 627 V HN 0.072 nan 8.190 nan 0.000 0.455 628 I N 0.148 120.612 120.570 -0.178 0.000 2.208 628 I HA -0.283 3.890 4.170 0.004 0.000 0.245 628 I C 2.563 178.585 176.117 -0.158 0.000 1.097 628 I CA 1.680 62.845 61.300 -0.225 0.000 1.363 628 I CB -1.284 36.575 38.000 -0.234 0.000 1.051 628 I HN 0.446 nan 8.210 nan 0.000 0.413 629 Q N 0.096 119.827 119.800 -0.114 0.000 2.084 629 Q HA -0.251 4.092 4.340 0.004 0.000 0.202 629 Q C 2.222 178.182 176.000 -0.067 0.000 0.978 629 Q CA 1.648 57.401 55.803 -0.084 0.000 0.844 629 Q CB -0.101 28.599 28.738 -0.063 0.000 0.898 629 Q HN 0.255 nan 8.270 nan 0.000 0.426 630 K N 0.636 121.013 120.400 -0.039 0.000 2.097 630 K HA -0.076 4.246 4.320 0.004 0.000 0.205 630 K C 1.792 178.364 176.600 -0.047 0.000 1.050 630 K CA 1.207 57.519 56.287 0.041 0.000 0.938 630 K CB -0.281 32.289 32.500 0.115 0.000 0.718 630 K HN 0.193 nan 8.250 nan 0.000 0.442 631 A N 0.624 123.230 122.820 -0.358 0.000 1.902 631 A HA -0.098 4.225 4.320 0.004 0.000 0.217 631 A C 2.112 179.506 177.584 -0.317 0.000 1.181 631 A CA 1.449 53.004 52.037 -0.804 0.000 0.623 631 A CB -0.704 17.654 19.000 -1.071 0.000 0.818 631 A HN 0.304 nan 8.150 nan 0.000 0.443 632 L N -0.716 120.393 121.223 -0.189 0.000 2.079 632 L HA -0.238 4.104 4.340 0.004 0.000 0.210 632 L C 2.533 179.335 176.870 -0.114 0.000 1.081 632 L CA 1.713 56.482 54.840 -0.118 0.000 0.752 632 L CB -0.619 41.378 42.059 -0.103 0.000 0.896 632 L HN 0.477 nan 8.230 nan 0.000 0.433 633 E N -0.985 119.139 120.200 -0.128 0.000 2.153 633 E HA -0.209 4.144 4.350 0.004 0.000 0.194 633 E C 1.605 177.991 176.600 -0.357 0.000 0.988 633 E CA 1.374 57.627 56.400 -0.246 0.000 0.811 633 E CB 0.081 29.606 29.700 -0.292 0.000 0.746 633 E HN 0.526 nan 8.360 nan 0.000 0.466 634 Y N -0.494 119.762 120.300 -0.073 0.000 2.444 634 Y HA 0.196 4.749 4.550 0.004 0.000 0.252 634 Y C 1.192 177.108 175.900 0.027 0.000 1.091 634 Y CA -0.486 57.609 58.100 -0.008 0.000 1.276 634 Y CB 0.470 38.962 38.460 0.054 0.000 1.170 634 Y HN -0.026 nan 8.280 nan 0.000 0.517 635 I N -0.925 119.716 120.570 0.119 0.000 3.244 635 I HA 0.321 4.494 4.170 0.004 0.000 0.314 635 I C -0.041 176.113 176.117 0.062 0.000 1.043 635 I CA -1.231 60.139 61.300 0.118 0.000 1.099 635 I CB 0.555 38.617 38.000 0.105 0.000 1.449 635 I HN -0.010 nan 8.210 nan 0.000 0.625 636 D N 1.100 121.537 120.400 0.062 0.000 2.313 636 D HA 0.075 4.717 4.640 0.004 0.000 0.247 636 D C 1.133 177.448 176.300 0.025 0.000 1.094 636 D CA -0.137 53.885 54.000 0.038 0.000 0.925 636 D CB 1.469 42.291 40.800 0.038 0.000 1.188 636 D HN 0.721 nan 8.370 nan 0.000 0.430 637 S N 1.997 117.706 115.700 0.015 0.000 2.387 637 S HA -0.301 4.171 4.470 0.004 0.000 0.230 637 S C 1.329 175.939 174.600 0.017 0.000 1.035 637 S CA 1.040 59.246 58.200 0.009 0.000 1.014 637 S CB -0.595 62.609 63.200 0.007 0.000 0.836 637 S HN 0.541 nan 8.310 nan 0.000 0.466 638 N N 1.664 120.378 118.700 0.022 0.000 2.244 638 N HA -0.030 4.713 4.740 0.004 0.000 0.183 638 N C 1.970 177.499 175.510 0.031 0.000 1.016 638 N CA 1.331 54.396 53.050 0.026 0.000 0.866 638 N CB -0.473 38.028 38.487 0.024 0.000 0.980 638 N HN 0.660 nan 8.380 nan 0.000 0.430 639 Q N 0.472 120.294 119.800 0.036 0.000 2.172 639 Q HA 0.061 4.404 4.340 0.004 0.000 0.200 639 Q C 2.041 178.067 176.000 0.044 0.000 0.964 639 Q CA 0.754 56.585 55.803 0.047 0.000 0.855 639 Q CB 0.080 28.856 28.738 0.063 0.000 0.918 639 Q HN 0.306 nan 8.270 nan 0.000 0.444 640 R N 0.183 120.700 120.500 0.029 0.000 2.080 640 R HA -0.180 4.163 4.340 0.004 0.000 0.236 640 R C 2.237 178.554 176.300 0.029 0.000 1.137 640 R CA 1.527 57.636 56.100 0.015 0.000 0.943 640 R CB -0.438 29.860 30.300 -0.005 0.000 0.846 640 R HN 0.211 nan 8.270 nan 0.000 0.431 641 I N 1.260 121.852 120.570 0.036 0.000 2.315 641 I HA -0.196 3.976 4.170 0.004 0.000 0.248 641 I C 2.107 178.256 176.117 0.053 0.000 1.117 641 I CA 1.537 62.873 61.300 0.060 0.000 1.404 641 I CB -0.326 37.712 38.000 0.063 0.000 1.071 641 I HN 0.182 nan 8.210 nan 0.000 0.419 642 E N 0.277 120.500 120.200 0.039 0.000 2.058 642 E HA -0.235 4.117 4.350 0.004 0.000 0.194 642 E C 2.269 178.885 176.600 0.026 0.000 0.997 642 E CA 1.688 58.105 56.400 0.029 0.000 0.801 642 E CB -0.210 29.509 29.700 0.033 0.000 0.746 642 E HN 0.566 nan 8.360 nan 0.000 0.450 643 L N 0.110 121.357 121.223 0.040 0.000 2.027 643 L HA -0.158 4.184 4.340 0.004 0.000 0.206 643 L C 2.546 179.426 176.870 0.016 0.000 1.074 643 L CA 0.710 55.575 54.840 0.041 0.000 0.745 643 L CB -0.279 41.817 42.059 0.063 0.000 0.898 643 L HN 0.118 nan 8.230 nan 0.000 0.433 644 V N -0.025 119.908 119.914 0.031 0.000 2.515 644 V HA -0.258 3.864 4.120 0.004 0.000 0.250 644 V C 2.374 178.475 176.094 0.012 0.000 1.058 644 V CA 1.224 63.556 62.300 0.053 0.000 1.064 644 V CB -0.284 31.605 31.823 0.111 0.000 0.675 644 V HN 0.325 nan 8.190 nan 0.000 0.461 645 L N -0.095 121.105 121.223 -0.039 0.000 2.263 645 L HA -0.220 4.123 4.340 0.004 0.000 0.216 645 L C 2.359 179.076 176.870 -0.255 0.000 1.111 645 L CA 1.559 56.259 54.840 -0.233 0.000 0.773 645 L CB -0.423 41.552 42.059 -0.140 0.000 0.906 645 L HN 0.425 nan 8.230 nan 0.000 0.439 646 E N -0.680 119.441 120.200 -0.132 0.000 2.427 646 E HA -0.096 4.257 4.350 0.004 0.000 0.196 646 E C 1.543 178.073 176.600 -0.116 0.000 1.028 646 E CA 0.470 56.806 56.400 -0.107 0.000 0.864 646 E CB 0.103 29.770 29.700 -0.054 0.000 0.813 646 E HN 0.545 nan 8.360 nan 0.000 0.514 647 L N 0.500 121.648 121.223 -0.127 0.000 2.667 647 L HA 0.074 4.417 4.340 0.004 0.000 0.232 647 L C 2.068 178.863 176.870 -0.125 0.000 1.138 647 L CA -0.038 54.752 54.840 -0.083 0.000 0.921 647 L CB 0.136 42.188 42.059 -0.012 0.000 1.180 647 L HN 0.079 nan 8.230 nan 0.000 0.487 648 S N -1.307 114.186 115.700 -0.344 0.000 2.440 648 S HA -0.156 4.316 4.470 0.004 0.000 0.238 648 S C 1.080 175.574 174.600 -0.177 0.000 1.010 648 S CA 1.142 59.011 58.200 -0.552 0.000 0.972 648 S CB -0.143 62.499 63.200 -0.929 0.000 0.774 648 S HN 0.431 nan 8.310 nan 0.000 0.501 649 D N 0.253 120.579 120.400 -0.122 0.000 2.440 649 D HA 0.279 4.922 4.640 0.004 0.000 0.216 649 D C 0.073 176.346 176.300 -0.046 0.000 1.150 649 D CA 0.114 54.075 54.000 -0.065 0.000 0.832 649 D CB 0.776 41.535 40.800 -0.069 0.000 0.992 649 D HN 0.408 nan 8.370 nan 0.000 0.502 650 S N -0.368 115.308 115.700 -0.040 0.000 2.937 650 S HA 0.086 4.559 4.470 0.004 0.000 0.252 650 S C 1.864 176.446 174.600 -0.031 0.000 1.022 650 S CA -0.250 57.925 58.200 -0.041 0.000 1.079 650 S CB 1.181 64.353 63.200 -0.047 0.000 1.035 650 S HN -0.034 nan 8.310 nan 0.000 0.594 651 V N 2.148 122.059 119.914 -0.005 0.000 2.255 651 V HA -0.222 3.900 4.120 0.004 0.000 0.247 651 V C 2.244 178.311 176.094 -0.045 0.000 1.051 651 V CA 1.963 64.266 62.300 0.005 0.000 1.018 651 V CB -0.634 31.221 31.823 0.054 0.000 0.641 651 V HN 0.497 nan 8.190 nan 0.000 0.445 652 L N -0.438 120.737 121.223 -0.081 0.000 2.012 652 L HA -0.284 4.059 4.340 0.004 0.000 0.210 652 L C 2.725 179.534 176.870 -0.101 0.000 1.073 652 L CA 2.183 56.947 54.840 -0.128 0.000 0.748 652 L CB -0.609 41.319 42.059 -0.218 0.000 0.891 652 L HN 0.456 nan 8.230 nan 0.000 0.431 653 Q N -0.475 119.275 119.800 -0.082 0.000 2.096 653 Q HA -0.249 4.094 4.340 0.004 0.000 0.204 653 Q C 2.342 178.309 176.000 -0.054 0.000 0.982 653 Q CA 1.508 57.273 55.803 -0.064 0.000 0.850 653 Q CB 0.082 28.787 28.738 -0.055 0.000 0.901 653 Q HN 0.411 nan 8.270 nan 0.000 0.422 654 M N 0.166 119.734 119.600 -0.054 0.000 2.117 654 M HA -0.139 4.343 4.480 0.004 0.000 0.262 654 M C 2.163 178.425 176.300 -0.064 0.000 1.065 654 M CA 1.252 56.518 55.300 -0.056 0.000 1.114 654 M CB -0.724 31.847 32.600 -0.048 0.000 1.361 654 M HN 0.316 nan 8.290 nan 0.000 0.408 655 I N -0.314 120.221 120.570 -0.058 0.000 2.493 655 I HA -0.255 3.917 4.170 0.004 0.000 0.254 655 I C 1.983 178.120 176.117 0.033 0.000 1.160 655 I CA 1.059 62.333 61.300 -0.043 0.000 1.445 655 I CB -0.350 37.620 38.000 -0.050 0.000 1.086 655 I HN 0.330 nan 8.210 nan 0.000 0.433 656 K N 0.200 120.601 120.400 0.002 0.000 2.361 656 K HA -0.014 4.309 4.320 0.004 0.000 0.196 656 K C 0.323 177.048 176.600 0.209 0.000 1.039 656 K CA 0.123 56.447 56.287 0.062 0.000 1.001 656 K CB -0.067 32.382 32.500 -0.084 0.000 0.795 656 K HN 0.168 nan 8.250 nan 0.000 0.495 657 D N 1.122 121.556 120.400 0.056 0.000 2.351 657 D HA -0.046 4.596 4.640 0.004 0.000 0.251 657 D C 0.994 177.214 176.300 -0.133 0.000 1.137 657 D CA 0.098 54.102 54.000 0.005 0.000 0.879 657 D CB 1.172 41.943 40.800 -0.049 0.000 1.181 657 D HN -0.019 nan 8.370 nan 0.000 0.448 658 Q N 2.645 122.406 119.800 -0.065 0.000 2.197 658 Q HA -0.231 4.111 4.340 0.004 0.000 0.207 658 Q C 0.617 176.493 176.000 -0.207 0.000 0.984 658 Q CA 1.492 57.172 55.803 -0.204 0.000 0.869 658 Q CB 0.171 28.910 28.738 0.001 0.000 0.906 658 Q HN 0.521 nan 8.270 nan 0.000 0.426 659 N N -1.290 117.326 118.700 -0.140 0.000 2.439 659 N HA 0.014 4.757 4.740 0.004 0.000 0.176 659 N C 1.576 177.037 175.510 -0.082 0.000 1.029 659 N CA 1.029 54.013 53.050 -0.111 0.000 0.886 659 N CB -0.232 38.173 38.487 -0.137 0.000 1.057 659 N HN 0.276 nan 8.380 nan 0.000 0.437 660 G N 1.643 110.378 108.800 -0.108 0.000 2.484 660 G HA2 -0.225 3.738 3.960 0.004 0.000 0.218 660 G HA3 -0.225 3.738 3.960 0.004 0.000 0.218 660 G C 1.378 176.207 174.900 -0.118 0.000 1.130 660 G CA 0.811 45.853 45.100 -0.097 0.000 0.784 660 G HN 0.550 nan 8.290 nan 0.000 0.543 661 N N -0.730 117.849 118.700 -0.201 0.000 2.309 661 N HA -0.127 4.615 4.740 0.004 0.000 0.182 661 N C 1.771 177.112 175.510 -0.281 0.000 1.018 661 N CA 1.128 54.018 53.050 -0.268 0.000 0.876 661 N CB -0.536 37.698 38.487 -0.421 0.000 0.972 661 N HN 0.380 nan 8.380 nan 0.000 0.434 662 H N -0.548 118.394 119.070 -0.214 0.000 2.462 662 H HA 0.075 4.633 4.556 0.004 0.000 0.292 662 H C 1.820 177.063 175.328 -0.143 0.000 1.049 662 H CA 1.208 57.154 56.048 -0.170 0.000 1.334 662 H CB 0.331 29.994 29.762 -0.164 0.000 1.404 662 H HN 0.167 nan 8.280 nan 0.000 0.544 663 V N 1.353 121.253 119.914 -0.023 0.000 2.379 663 V HA -0.199 3.923 4.120 0.004 0.000 0.245 663 V C 2.592 178.639 176.094 -0.079 0.000 1.044 663 V CA 0.925 63.189 62.300 -0.060 0.000 1.036 663 V CB -0.315 31.466 31.823 -0.070 0.000 0.664 663 V HN 0.259 nan 8.190 nan 0.000 0.453 664 I N 0.201 120.718 120.570 -0.088 0.000 2.151 664 I HA -0.302 3.870 4.170 0.004 0.000 0.243 664 I C 2.611 178.648 176.117 -0.132 0.000 1.080 664 I CA 1.766 63.009 61.300 -0.096 0.000 1.339 664 I CB -1.394 36.549 38.000 -0.095 0.000 1.039 664 I HN 0.436 nan 8.210 nan 0.000 0.409 665 Q N 0.163 119.872 119.800 -0.150 0.000 2.084 665 Q HA -0.259 4.083 4.340 0.004 0.000 0.202 665 Q C 2.228 178.111 176.000 -0.194 0.000 0.978 665 Q CA 1.867 57.563 55.803 -0.178 0.000 0.844 665 Q CB -0.146 28.485 28.738 -0.177 0.000 0.898 665 Q HN 0.299 nan 8.270 nan 0.000 0.426 666 K N 0.701 121.014 120.400 -0.145 0.000 2.097 666 K HA -0.064 4.259 4.320 0.004 0.000 0.205 666 K C 1.789 178.288 176.600 -0.168 0.000 1.050 666 K CA 1.200 57.401 56.287 -0.144 0.000 0.938 666 K CB -0.282 32.160 32.500 -0.096 0.000 0.718 666 K HN 0.170 nan 8.250 nan 0.000 0.442 667 A N 0.842 123.575 122.820 -0.145 0.000 1.902 667 A HA -0.107 4.215 4.320 0.004 0.000 0.217 667 A C 2.181 179.644 177.584 -0.202 0.000 1.181 667 A CA 1.746 53.703 52.037 -0.134 0.000 0.623 667 A CB -0.700 18.252 19.000 -0.081 0.000 0.818 667 A HN 0.351 nan 8.150 nan 0.000 0.443 668 I N -0.407 120.007 120.570 -0.260 0.000 2.264 668 I HA -0.271 3.901 4.170 0.004 0.000 0.248 668 I C 2.380 178.088 176.117 -0.681 0.000 1.111 668 I CA 1.696 62.767 61.300 -0.382 0.000 1.382 668 I CB -0.383 37.405 38.000 -0.353 0.000 1.060 668 I HN 0.413 nan 8.210 nan 0.000 0.418 669 E N -0.095 119.698 120.200 -0.677 0.000 2.208 669 E HA -0.149 4.204 4.350 0.004 0.000 0.193 669 E C 2.027 178.394 176.600 -0.388 0.000 0.988 669 E CA 1.685 57.598 56.400 -0.813 0.000 0.828 669 E CB 0.011 29.449 29.700 -0.437 0.000 0.763 669 E HN 0.589 nan 8.360 nan 0.000 0.478 670 T N -1.927 112.473 114.554 -0.257 0.000 3.014 670 T HA 0.235 4.588 4.350 0.004 0.000 0.250 670 T C 0.682 175.322 174.700 -0.099 0.000 1.060 670 T CA -0.141 61.874 62.100 -0.141 0.000 1.040 670 T CB 0.186 68.980 68.868 -0.122 0.000 0.971 670 T HN -0.111 nan 8.240 nan 0.000 0.497 671 I N 1.974 122.473 120.570 -0.118 0.000 2.509 671 I HA 0.447 4.619 4.170 0.004 0.000 0.293 671 I C -2.768 173.315 176.117 -0.056 0.000 1.020 671 I CA -3.133 58.126 61.300 -0.068 0.000 1.088 671 I CB 2.279 40.245 38.000 -0.057 0.000 1.267 671 I HN -0.175 nan 8.210 nan 0.000 0.430 672 P HA 0.070 nan 4.420 nan 0.000 0.267 672 P C 0.745 178.034 177.300 -0.018 0.000 1.209 672 P CA -0.083 63.022 63.100 0.008 0.000 0.763 672 P CB 0.685 32.393 31.700 0.014 0.000 0.816 673 I N 4.525 125.091 120.570 -0.007 0.000 2.315 673 I HA -0.282 3.890 4.170 0.004 0.000 0.251 673 I C 1.965 178.046 176.117 -0.060 0.000 1.125 673 I CA 1.565 62.837 61.300 -0.047 0.000 1.392 673 I CB -0.554 37.441 38.000 -0.008 0.000 1.065 673 I HN 0.470 nan 8.210 nan 0.000 0.424 674 E N 0.338 120.524 120.200 -0.024 0.000 2.160 674 E HA -0.294 4.059 4.350 0.004 0.000 0.195 674 E C 1.723 178.312 176.600 -0.019 0.000 0.991 674 E CA 1.465 57.855 56.400 -0.017 0.000 0.810 674 E CB -0.579 29.122 29.700 0.001 0.000 0.742 674 E HN 0.524 nan 8.360 nan 0.000 0.466 675 K N 0.352 120.739 120.400 -0.021 0.000 2.487 675 K HA 0.158 4.480 4.320 0.004 0.000 0.192 675 K C 0.658 177.243 176.600 -0.025 0.000 1.027 675 K CA 0.247 56.537 56.287 0.006 0.000 1.054 675 K CB 0.300 32.813 32.500 0.022 0.000 0.824 675 K HN 0.178 nan 8.250 nan 0.000 0.510 676 L N 1.076 122.191 121.223 -0.180 0.000 2.999 676 L HA 0.203 4.546 4.340 0.004 0.000 0.263 676 L C -2.045 174.449 176.870 -0.626 0.000 1.320 676 L CA -1.217 53.285 54.840 -0.563 0.000 0.913 676 L CB 0.788 42.549 42.059 -0.496 0.000 1.296 676 L HN -0.101 nan 8.230 nan 0.000 0.546 677 P HA -0.170 nan 4.420 nan 0.000 0.219 677 P C 1.473 178.681 177.300 -0.153 0.000 1.150 677 P CA 1.126 64.135 63.100 -0.152 0.000 0.814 677 P CB -0.003 31.701 31.700 0.007 0.000 0.787 678 F N -2.032 117.914 119.950 -0.006 0.000 2.546 678 F HA 0.043 4.573 4.527 0.004 0.000 0.298 678 F C 1.825 177.616 175.800 -0.014 0.000 1.120 678 F CA 0.286 58.280 58.000 -0.009 0.000 1.456 678 F CB -1.623 37.369 39.000 -0.014 0.000 1.088 678 F HN -0.167 nan 8.300 nan 0.000 0.572 679 I N 0.139 120.485 120.570 -0.373 0.000 2.141 679 I HA -0.209 3.963 4.170 0.004 0.000 0.236 679 I C 2.408 178.482 176.117 -0.071 0.000 1.071 679 I CA 1.060 62.248 61.300 -0.187 0.000 1.345 679 I CB -0.515 37.314 38.000 -0.285 0.000 1.066 679 I HN 0.215 nan 8.210 nan 0.000 0.406 680 L N 1.042 122.215 121.223 -0.083 0.000 2.083 680 L HA -0.191 4.152 4.340 0.004 0.000 0.209 680 L C 2.816 179.696 176.870 0.016 0.000 1.083 680 L CA 2.121 56.947 54.840 -0.023 0.000 0.752 680 L CB -0.670 41.375 42.059 -0.023 0.000 0.899 680 L HN 0.359 nan 8.230 nan 0.000 0.433 681 S N -2.416 113.295 115.700 0.018 0.000 2.440 681 S HA -0.155 4.317 4.470 0.004 0.000 0.238 681 S C 1.891 176.531 174.600 0.068 0.000 1.010 681 S CA 1.473 59.703 58.200 0.048 0.000 0.972 681 S CB -0.574 62.662 63.200 0.059 0.000 0.774 681 S HN 0.462 nan 8.310 nan 0.000 0.501 682 S N 0.653 116.392 115.700 0.066 0.000 2.528 682 S HA 0.318 4.790 4.470 0.004 0.000 0.219 682 S C 1.244 175.882 174.600 0.063 0.000 0.985 682 S CA 0.194 58.430 58.200 0.059 0.000 0.914 682 S CB -0.114 63.114 63.200 0.048 0.000 0.776 682 S HN 0.337 nan 8.310 nan 0.000 0.526 683 L N 1.642 122.915 121.223 0.084 0.000 2.463 683 L HA 0.159 4.501 4.340 0.004 0.000 0.219 683 L C 1.324 178.331 176.870 0.227 0.000 1.088 683 L CA 0.576 55.495 54.840 0.131 0.000 0.849 683 L CB -0.912 41.188 42.059 0.069 0.000 1.012 683 L HN 0.263 nan 8.230 nan 0.000 0.468 684 T N -1.635 113.011 114.554 0.153 0.000 2.871 684 T HA 0.362 4.714 4.350 0.004 0.000 0.296 684 T C 1.325 176.060 174.700 0.057 0.000 0.998 684 T CA 0.361 62.521 62.100 0.101 0.000 1.162 684 T CB 0.717 69.624 68.868 0.065 0.000 0.947 684 T HN 0.541 nan 8.240 nan 0.000 0.536 685 G N 2.729 111.516 108.800 -0.021 0.000 2.258 685 G HA2 -0.240 3.723 3.960 0.004 0.000 0.233 685 G HA3 -0.240 3.723 3.960 0.004 0.000 0.233 685 G C 0.635 175.345 174.900 -0.316 0.000 1.006 685 G CA 0.304 45.284 45.100 -0.199 0.000 0.620 685 G HN 0.866 nan 8.290 nan 0.000 0.511 686 H N -0.126 118.972 119.070 0.047 0.000 2.755 686 H HA 0.365 4.923 4.556 0.004 0.000 0.273 686 H C 2.538 177.924 175.328 0.096 0.000 1.055 686 H CA 0.274 56.357 56.048 0.057 0.000 1.191 686 H CB 0.475 30.252 29.762 0.025 0.000 1.536 686 H HN 0.436 nan 8.280 nan 0.000 0.529 687 I N 0.625 121.301 120.570 0.175 0.000 2.286 687 I HA -0.324 3.848 4.170 0.004 0.000 0.248 687 I C 2.524 178.719 176.117 0.129 0.000 1.115 687 I CA 1.379 62.763 61.300 0.139 0.000 1.392 687 I CB -0.298 37.778 38.000 0.127 0.000 1.065 687 I HN 0.147 nan 8.210 nan 0.000 0.418 688 Y N 1.073 121.406 120.300 0.055 0.000 2.163 688 Y HA -0.331 4.221 4.550 0.004 0.000 0.288 688 Y C 2.850 178.750 175.900 0.001 0.000 1.136 688 Y CA 2.037 60.138 58.100 0.002 0.000 1.147 688 Y CB -0.695 37.680 38.460 -0.142 0.000 0.987 688 Y HN 0.188 nan 8.280 nan 0.000 0.509 689 H N 0.483 119.485 119.070 -0.113 0.000 2.289 689 H HA -0.217 4.342 4.556 0.004 0.000 0.294 689 H C 2.128 177.350 175.328 -0.177 0.000 1.095 689 H CA 2.490 58.439 56.048 -0.164 0.000 1.256 689 H CB -0.425 29.334 29.762 -0.005 0.000 1.359 689 H HN 0.462 nan 8.280 nan 0.000 0.487 690 L N 0.252 121.423 121.223 -0.087 0.000 2.131 690 L HA -0.149 4.194 4.340 0.004 0.000 0.210 690 L C 2.719 179.496 176.870 -0.155 0.000 1.092 690 L CA 1.198 55.968 54.840 -0.117 0.000 0.759 690 L CB -0.299 41.758 42.059 -0.003 0.000 0.903 690 L HN 0.205 nan 8.230 nan 0.000 0.435 691 S N -1.129 114.460 115.700 -0.184 0.000 2.515 691 S HA -0.088 4.384 4.470 0.004 0.000 0.231 691 S C 1.735 176.218 174.600 -0.195 0.000 0.987 691 S CA 1.433 59.540 58.200 -0.154 0.000 0.936 691 S CB -0.190 62.947 63.200 -0.105 0.000 0.766 691 S HN 0.619 nan 8.310 nan 0.000 0.528 692 T N -1.523 112.837 114.554 -0.323 0.000 3.054 692 T HA 0.160 4.512 4.350 0.004 0.000 0.255 692 T C 0.327 174.970 174.700 -0.095 0.000 1.035 692 T CA -0.342 61.624 62.100 -0.223 0.000 0.941 692 T CB -0.095 68.549 68.868 -0.373 0.000 1.026 692 T HN 0.424 nan 8.240 nan 0.000 0.533 693 H N 1.047 119.908 119.070 -0.347 0.000 2.505 693 H HA 0.410 4.969 4.556 0.005 0.000 0.351 693 H C 1.155 176.047 175.328 -0.726 0.000 1.151 693 H CA -0.068 55.707 56.048 -0.455 0.000 1.339 693 H CB 2.044 31.526 29.762 -0.468 0.000 1.483 693 H HN 0.105 nan 8.280 nan 0.000 0.558 694 S N 2.517 117.110 115.700 -1.846 0.000 2.370 694 S HA -0.165 4.308 4.470 0.004 0.000 0.226 694 S C 1.534 175.602 174.600 -0.887 0.000 1.033 694 S CA 1.409 58.488 58.200 -1.867 0.000 1.011 694 S CB -0.223 61.979 63.200 -1.662 0.000 0.852 694 S HN 0.694 nan 8.310 nan 0.000 0.457 695 Y N 0.134 120.132 120.300 -0.504 0.000 2.389 695 Y HA 0.217 4.769 4.550 0.004 0.000 0.292 695 Y C 2.836 178.678 175.900 -0.098 0.000 1.117 695 Y CA -0.019 57.971 58.100 -0.182 0.000 1.195 695 Y CB -0.692 37.756 38.460 -0.020 0.000 1.076 695 Y HN 0.381 nan 8.280 nan 0.000 0.548 696 G N 0.289 109.201 108.800 0.187 0.000 2.462 696 G HA2 -0.305 3.657 3.960 0.004 0.000 0.220 696 G HA3 -0.305 3.657 3.960 0.004 0.000 0.220 696 G C 1.612 176.484 174.900 -0.047 0.000 1.121 696 G CA 1.288 46.408 45.100 0.033 0.000 0.758 696 G HN 0.620 nan 8.290 nan 0.000 0.559 697 C N -0.393 118.849 119.300 -0.097 0.000 2.464 697 C HA 0.310 4.772 4.460 0.004 0.000 0.278 697 C C 2.672 177.604 174.990 -0.095 0.000 1.375 697 C CA 0.030 58.998 59.018 -0.083 0.000 1.761 697 C CB -0.583 27.125 27.740 -0.054 0.000 1.944 697 C HN 0.255 nan 8.230 nan 0.000 0.509 698 R N 1.605 122.033 120.500 -0.120 0.000 2.066 698 R HA -0.000 4.342 4.340 0.004 0.000 0.232 698 R C 2.355 178.576 176.300 -0.132 0.000 1.131 698 R CA 1.319 57.336 56.100 -0.139 0.000 0.955 698 R CB -1.220 28.983 30.300 -0.160 0.000 0.851 698 R HN 0.552 nan 8.270 nan 0.000 0.432 699 V N 1.873 121.722 119.914 -0.110 0.000 2.295 699 V HA -0.220 3.902 4.120 0.004 0.000 0.246 699 V C 2.488 178.529 176.094 -0.088 0.000 1.049 699 V CA 1.400 63.639 62.300 -0.102 0.000 1.024 699 V CB -0.437 31.337 31.823 -0.082 0.000 0.648 699 V HN 0.109 nan 8.190 nan 0.000 0.447 700 I N 0.065 120.592 120.570 -0.072 0.000 2.151 700 I HA -0.308 3.864 4.170 0.004 0.000 0.243 700 I C 2.612 178.670 176.117 -0.099 0.000 1.080 700 I CA 1.697 62.965 61.300 -0.054 0.000 1.339 700 I CB -1.452 36.531 38.000 -0.028 0.000 1.039 700 I HN 0.456 nan 8.210 nan 0.000 0.409 701 Q N -0.266 119.434 119.800 -0.166 0.000 2.135 701 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 701 Q C 2.383 178.186 176.000 -0.328 0.000 0.981 701 Q CA 1.227 56.812 55.803 -0.364 0.000 0.856 701 Q CB -0.098 28.423 28.738 -0.362 0.000 0.902 701 Q HN 0.411 nan 8.270 nan 0.000 0.425 702 R N 0.406 120.815 120.500 -0.151 0.000 2.073 702 R HA -0.026 4.316 4.340 0.004 0.000 0.229 702 R C 2.318 178.656 176.300 0.064 0.000 1.120 702 R CA 0.846 56.938 56.100 -0.013 0.000 0.967 702 R CB -0.679 29.575 30.300 -0.077 0.000 0.862 702 R HN 0.317 nan 8.270 nan 0.000 0.436 703 L N 0.762 121.979 121.223 -0.010 0.000 2.042 703 L HA -0.195 4.147 4.340 0.004 0.000 0.210 703 L C 2.507 179.411 176.870 0.056 0.000 1.076 703 L CA 1.223 56.074 54.840 0.017 0.000 0.749 703 L CB -0.528 41.523 42.059 -0.013 0.000 0.893 703 L HN 0.132 nan 8.230 nan 0.000 0.432 704 L N -0.519 120.723 121.223 0.032 0.000 2.017 704 L HA -0.237 4.105 4.340 0.004 0.000 0.208 704 L C 2.686 179.635 176.870 0.132 0.000 1.073 704 L CA 1.501 56.398 54.840 0.095 0.000 0.745 704 L CB -0.576 41.576 42.059 0.154 0.000 0.894 704 L HN 0.354 nan 8.230 nan 0.000 0.432 705 E N 0.200 120.451 120.200 0.085 0.000 2.077 705 E HA -0.219 4.133 4.350 0.004 0.000 0.193 705 E C 1.858 178.391 176.600 -0.112 0.000 0.989 705 E CA 1.523 57.956 56.400 0.055 0.000 0.800 705 E CB 0.026 29.716 29.700 -0.016 0.000 0.746 705 E HN 0.440 nan 8.360 nan 0.000 0.452 706 F N 0.193 120.138 119.950 -0.008 0.000 2.721 706 F HA 0.287 4.817 4.527 0.004 0.000 0.301 706 F C 1.222 177.011 175.800 -0.018 0.000 1.096 706 F CA 0.228 58.217 58.000 -0.018 0.000 1.308 706 F CB 0.577 39.551 39.000 -0.042 0.000 1.086 706 F HN -0.053 nan 8.300 nan 0.000 0.587 707 G N 0.308 109.188 108.800 0.133 0.000 2.539 707 G HA2 0.335 4.297 3.960 0.004 0.000 0.258 707 G HA3 0.335 4.297 3.960 0.004 0.000 0.258 707 G C 0.057 174.986 174.900 0.047 0.000 1.202 707 G CA -0.305 44.840 45.100 0.075 0.000 0.851 707 G HN 0.206 nan 8.290 nan 0.000 0.556 708 S N 0.099 115.819 115.700 0.032 0.000 2.589 708 S HA 0.077 4.550 4.470 0.004 0.000 0.265 708 S C 1.849 176.463 174.600 0.024 0.000 1.342 708 S CA 0.467 58.681 58.200 0.023 0.000 1.005 708 S CB 1.320 64.529 63.200 0.016 0.000 0.909 708 S HN 0.908 nan 8.310 nan 0.000 0.555 709 S N 0.937 116.649 115.700 0.020 0.000 2.402 709 S HA -0.191 4.282 4.470 0.004 0.000 0.233 709 S C 1.487 176.100 174.600 0.021 0.000 1.030 709 S CA 1.905 60.117 58.200 0.020 0.000 1.003 709 S CB -0.827 62.382 63.200 0.016 0.000 0.813 709 S HN 0.799 nan 8.310 nan 0.000 0.477 710 E N 1.442 121.653 120.200 0.019 0.000 2.072 710 E HA -0.035 4.318 4.350 0.004 0.000 0.190 710 E C 1.900 178.513 176.600 0.022 0.000 0.982 710 E CA 1.292 57.703 56.400 0.018 0.000 0.803 710 E CB -0.435 29.274 29.700 0.015 0.000 0.755 710 E HN 0.518 nan 8.360 nan 0.000 0.453 711 D N 0.927 121.339 120.400 0.021 0.000 2.116 711 D HA -0.191 4.452 4.640 0.004 0.000 0.193 711 D C 1.911 178.232 176.300 0.034 0.000 0.998 711 D CA 1.188 55.201 54.000 0.023 0.000 0.836 711 D CB -0.278 40.532 40.800 0.018 0.000 0.951 711 D HN 0.311 nan 8.370 nan 0.000 0.449 712 Q N 0.321 120.145 119.800 0.040 0.000 2.124 712 Q HA -0.164 4.179 4.340 0.004 0.000 0.202 712 Q C 2.141 178.170 176.000 0.047 0.000 0.977 712 Q CA 1.000 56.834 55.803 0.051 0.000 0.850 712 Q CB -0.073 28.697 28.738 0.054 0.000 0.901 712 Q HN 0.435 nan 8.270 nan 0.000 0.429 713 E N 0.440 120.662 120.200 0.037 0.000 2.047 713 E HA -0.194 4.159 4.350 0.004 0.000 0.191 713 E C 2.095 178.718 176.600 0.038 0.000 0.987 713 E CA 1.251 57.670 56.400 0.033 0.000 0.799 713 E CB -0.062 29.652 29.700 0.024 0.000 0.752 713 E HN 0.187 nan 8.360 nan 0.000 0.449 714 S N -0.194 115.528 115.700 0.037 0.000 2.400 714 S HA -0.128 4.345 4.470 0.004 0.000 0.232 714 S C 1.914 176.547 174.600 0.055 0.000 1.025 714 S CA 1.044 59.269 58.200 0.041 0.000 0.993 714 S CB -0.235 62.986 63.200 0.035 0.000 0.808 714 S HN 0.346 nan 8.310 nan 0.000 0.478 715 I N 0.461 121.067 120.570 0.059 0.000 2.400 715 I HA -0.008 4.165 4.170 0.004 0.000 0.248 715 I C 2.001 178.171 176.117 0.090 0.000 1.109 715 I CA 0.710 62.054 61.300 0.074 0.000 1.425 715 I CB -0.155 37.886 38.000 0.068 0.000 1.094 715 I HN 0.276 nan 8.210 nan 0.000 0.425 716 L N 0.542 121.812 121.223 0.078 0.000 2.291 716 L HA -0.138 4.205 4.340 0.004 0.000 0.214 716 L C 2.005 178.921 176.870 0.076 0.000 1.120 716 L CA 0.756 55.645 54.840 0.081 0.000 0.799 716 L CB -0.643 41.454 42.059 0.063 0.000 0.925 716 L HN 0.293 nan 8.230 nan 0.000 0.446 717 N N 0.325 119.064 118.700 0.065 0.000 2.244 717 N HA -0.153 4.590 4.740 0.004 0.000 0.183 717 N C 1.532 177.091 175.510 0.082 0.000 1.016 717 N CA 1.039 54.122 53.050 0.055 0.000 0.866 717 N CB -0.018 38.494 38.487 0.042 0.000 0.980 717 N HN 0.405 nan 8.380 nan 0.000 0.430 718 E N -0.129 120.143 120.200 0.121 0.000 2.482 718 E HA 0.060 4.412 4.350 0.004 0.000 0.196 718 E C 1.161 177.944 176.600 0.304 0.000 1.047 718 E CA 0.276 56.790 56.400 0.189 0.000 0.869 718 E CB 0.266 30.068 29.700 0.171 0.000 0.836 718 E HN 0.382 nan 8.360 nan 0.000 0.520 719 L N 0.228 121.598 121.223 0.245 0.000 2.642 719 L HA 0.077 4.420 4.340 0.004 0.000 0.233 719 L C 2.086 179.077 176.870 0.202 0.000 1.077 719 L CA 0.182 55.211 54.840 0.315 0.000 0.879 719 L CB -0.034 42.166 42.059 0.235 0.000 1.151 719 L HN 0.006 nan 8.230 nan 0.000 0.495 720 K N -0.806 119.642 120.400 0.080 0.000 2.555 720 K HA -0.059 4.264 4.320 0.004 0.000 0.193 720 K C 0.276 176.808 176.600 -0.113 0.000 1.032 720 K CA 0.940 57.229 56.287 0.002 0.000 1.004 720 K CB -0.008 32.489 32.500 -0.004 0.000 0.804 720 K HN 0.111 nan 8.250 nan 0.000 0.496 721 D N -0.180 120.041 120.400 -0.297 0.000 2.369 721 D HA 0.089 4.731 4.640 0.004 0.000 0.211 721 D C -0.339 175.459 176.300 -0.836 0.000 1.077 721 D CA 0.213 53.823 54.000 -0.650 0.000 0.842 721 D CB 0.276 40.504 40.800 -0.953 0.000 0.947 721 D HN 0.255 nan 8.370 nan 0.000 0.509 722 F N -0.360 119.644 119.950 0.089 0.000 2.817 722 F HA 0.349 4.878 4.527 0.004 0.000 0.319 722 F C 1.647 177.550 175.800 0.172 0.000 1.136 722 F CA -0.562 57.556 58.000 0.195 0.000 1.177 722 F CB -0.146 38.918 39.000 0.106 0.000 1.088 722 F HN -0.163 nan 8.300 nan 0.000 0.520 723 I N 1.411 122.079 120.570 0.163 0.000 2.194 723 I HA -0.215 3.958 4.170 0.004 0.000 0.246 723 I C -0.457 175.679 176.117 0.031 0.000 1.093 723 I CA 1.441 62.801 61.300 0.100 0.000 1.355 723 I CB -1.257 36.768 38.000 0.041 0.000 1.046 723 I HN 0.019 nan 8.210 nan 0.000 0.413 724 P HA -0.188 nan 4.420 nan 0.000 0.215 724 P C 1.322 178.525 177.300 -0.161 0.000 1.153 724 P CA 1.755 64.767 63.100 -0.146 0.000 0.853 724 P CB -0.117 31.399 31.700 -0.307 0.000 0.788 725 Y N -1.143 119.239 120.300 0.136 0.000 2.220 725 Y HA -0.077 4.475 4.550 0.003 0.000 0.291 725 Y C 2.398 178.353 175.900 0.092 0.000 1.129 725 Y CA 0.556 58.740 58.100 0.140 0.000 1.161 725 Y CB -1.382 37.208 38.460 0.218 0.000 0.997 725 Y HN -0.192 nan 8.280 nan 0.000 0.522 726 L N -0.109 121.288 121.223 0.290 0.000 2.012 726 L HA -0.255 4.087 4.340 0.004 0.000 0.210 726 L C 2.246 179.092 176.870 -0.041 0.000 1.073 726 L CA 1.415 56.337 54.840 0.136 0.000 0.748 726 L CB -0.655 41.508 42.059 0.173 0.000 0.891 726 L HN 0.274 nan 8.230 nan 0.000 0.431 727 I N -0.582 119.918 120.570 -0.118 0.000 2.335 727 I HA -0.312 3.861 4.170 0.004 0.000 0.251 727 I C 2.046 177.922 176.117 -0.402 0.000 1.129 727 I CA 1.448 62.570 61.300 -0.296 0.000 1.402 727 I CB -0.222 37.494 38.000 -0.474 0.000 1.069 727 I HN 0.435 nan 8.210 nan 0.000 0.424 728 Q N -0.497 119.098 119.800 -0.341 0.000 2.282 728 Q HA 0.059 4.401 4.340 0.004 0.000 0.206 728 Q C 0.108 176.017 176.000 -0.152 0.000 0.878 728 Q CA -0.146 55.411 55.803 -0.410 0.000 0.944 728 Q CB 0.297 28.866 28.738 -0.282 0.000 1.100 728 Q HN 0.323 nan 8.270 nan 0.000 0.509 729 D N 0.952 121.239 120.400 -0.189 0.000 2.304 729 D HA -0.042 4.600 4.640 0.004 0.000 0.247 729 D C 1.035 176.912 176.300 -0.704 0.000 1.089 729 D CA -0.022 53.799 54.000 -0.298 0.000 0.910 729 D CB 1.023 41.717 40.800 -0.176 0.000 1.199 729 D HN 0.094 nan 8.370 nan 0.000 0.426 730 Q N 1.616 120.724 119.800 -1.153 0.000 2.364 730 Q HA -0.159 4.184 4.340 0.004 0.000 0.207 730 Q C 0.526 175.956 176.000 -0.950 0.000 0.970 730 Q CA 1.398 56.150 55.803 -1.753 0.000 0.888 730 Q CB -0.081 27.649 28.738 -1.679 0.000 0.951 730 Q HN 0.689 nan 8.270 nan 0.000 0.469 731 Y N -0.345 119.772 120.300 -0.305 0.000 2.673 731 Y HA 0.332 4.885 4.550 0.005 0.000 0.278 731 Y C 2.602 178.484 175.900 -0.030 0.000 1.127 731 Y CA -0.274 57.784 58.100 -0.071 0.000 1.261 731 Y CB -0.090 38.274 38.460 -0.160 0.000 1.412 731 Y HN 0.169 nan 8.280 nan 0.000 0.496 732 G N 1.599 110.403 108.800 0.006 0.000 2.475 732 G HA2 -0.397 3.566 3.960 0.004 0.000 0.220 732 G HA3 -0.397 3.566 3.960 0.004 0.000 0.220 732 G C 1.181 176.065 174.900 -0.027 0.000 1.125 732 G CA 1.666 46.756 45.100 -0.017 0.000 0.755 732 G HN 0.640 nan 8.290 nan 0.000 0.565 733 N N -0.946 117.670 118.700 -0.139 0.000 2.364 733 N HA -0.126 4.616 4.740 0.004 0.000 0.183 733 N C 1.760 177.159 175.510 -0.184 0.000 1.022 733 N CA 1.180 54.105 53.050 -0.209 0.000 0.883 733 N CB -0.537 37.753 38.487 -0.328 0.000 0.965 733 N HN 0.478 nan 8.380 nan 0.000 0.438 734 Y N 0.073 120.368 120.300 -0.009 0.000 2.263 734 Y HA 0.025 4.577 4.550 0.004 0.000 0.292 734 Y C 2.324 178.261 175.900 0.061 0.000 1.130 734 Y CA 0.647 58.766 58.100 0.032 0.000 1.179 734 Y CB -0.040 38.438 38.460 0.031 0.000 0.998 734 Y HN -0.014 nan 8.280 nan 0.000 0.532 735 V N -0.142 119.886 119.914 0.190 0.000 2.407 735 V HA -0.284 3.838 4.120 0.004 0.000 0.248 735 V C 2.107 178.295 176.094 0.158 0.000 1.055 735 V CA 1.182 63.577 62.300 0.159 0.000 1.049 735 V CB -0.524 31.361 31.823 0.103 0.000 0.662 735 V HN 0.356 nan 8.190 nan 0.000 0.455 736 I N 0.064 120.688 120.570 0.090 0.000 2.202 736 I HA -0.225 3.948 4.170 0.004 0.000 0.242 736 I C 2.609 178.762 176.117 0.061 0.000 1.091 736 I CA 1.538 62.871 61.300 0.056 0.000 1.368 736 I CB -1.360 36.635 38.000 -0.008 0.000 1.058 736 I HN 0.429 nan 8.210 nan 0.000 0.410 737 Q N -0.524 119.317 119.800 0.068 0.000 2.124 737 Q HA -0.261 4.081 4.340 0.004 0.000 0.202 737 Q C 2.281 178.337 176.000 0.092 0.000 0.977 737 Q CA 1.806 57.658 55.803 0.082 0.000 0.850 737 Q CB -0.440 28.354 28.738 0.094 0.000 0.901 737 Q HN 0.531 nan 8.270 nan 0.000 0.429 738 Y N 0.933 121.256 120.300 0.038 0.000 2.181 738 Y HA -0.230 4.322 4.550 0.004 0.000 0.288 738 Y C 2.039 177.931 175.900 -0.014 0.000 1.146 738 Y CA 1.188 59.294 58.100 0.010 0.000 1.164 738 Y CB -0.149 38.328 38.460 0.028 0.000 0.982 738 Y HN -0.158 nan 8.280 nan 0.000 0.515 739 V N 0.536 120.437 119.914 -0.022 0.000 2.343 739 V HA -0.328 3.794 4.120 0.004 0.000 0.247 739 V C 2.473 178.487 176.094 -0.133 0.000 1.051 739 V CA 1.991 64.235 62.300 -0.094 0.000 1.036 739 V CB -0.844 30.995 31.823 0.026 0.000 0.654 739 V HN 0.448 nan 8.190 nan 0.000 0.451 740 L N 0.436 121.617 121.223 -0.070 0.000 2.131 740 L HA -0.230 4.113 4.340 0.004 0.000 0.210 740 L C 2.592 179.399 176.870 -0.105 0.000 1.092 740 L CA 2.006 56.826 54.840 -0.032 0.000 0.759 740 L CB -0.502 41.587 42.059 0.050 0.000 0.903 740 L HN 0.559 nan 8.230 nan 0.000 0.435 741 Q N -0.862 118.772 119.800 -0.277 0.000 2.360 741 Q HA 0.028 4.371 4.340 0.004 0.000 0.202 741 Q C 0.372 176.093 176.000 -0.464 0.000 0.915 741 Q CA -0.151 55.305 55.803 -0.579 0.000 0.943 741 Q CB 0.275 28.561 28.738 -0.753 0.000 1.064 741 Q HN 0.358 nan 8.270 nan 0.000 0.511 742 Q N 1.323 120.908 119.800 -0.358 0.000 2.417 742 Q HA 0.149 4.491 4.340 0.004 0.000 0.241 742 Q C -0.652 175.271 176.000 -0.128 0.000 1.008 742 Q CA 0.299 55.943 55.803 -0.265 0.000 0.901 742 Q CB 0.697 29.288 28.738 -0.245 0.000 1.259 742 Q HN 0.267 nan 8.270 nan 0.000 0.489 743 D N 0.557 120.931 120.400 -0.043 0.000 2.326 743 D HA 0.130 4.773 4.640 0.004 0.000 0.251 743 D C 0.283 176.614 176.300 0.052 0.000 1.023 743 D CA -0.487 53.554 54.000 0.069 0.000 0.966 743 D CB 0.825 41.763 40.800 0.230 0.000 1.156 743 D HN 0.310 nan 8.370 nan 0.000 0.494 744 Q N 0.177 119.954 119.800 -0.038 0.000 2.452 744 Q HA 0.039 4.381 4.340 0.004 0.000 0.214 744 Q C 0.415 176.228 176.000 -0.312 0.000 0.966 744 Q CA 0.360 56.051 55.803 -0.187 0.000 0.964 744 Q CB -0.045 28.541 28.738 -0.254 0.000 0.992 744 Q HN 0.391 nan 8.270 nan 0.000 0.517 745 F N -0.761 119.168 119.950 -0.034 0.000 2.727 745 F HA 0.026 4.555 4.527 0.004 0.000 0.302 745 F C 1.552 177.332 175.800 -0.033 0.000 1.097 745 F CA -0.081 57.901 58.000 -0.031 0.000 1.330 745 F CB 0.179 39.160 39.000 -0.032 0.000 1.084 745 F HN -0.014 nan 8.300 nan 0.000 0.578 746 T N -1.356 113.253 114.554 0.091 0.000 2.900 746 T HA 0.243 4.596 4.350 0.004 0.000 0.326 746 T C 0.390 175.098 174.700 0.014 0.000 1.145 746 T CA -0.848 61.276 62.100 0.041 0.000 0.963 746 T CB 0.116 68.990 68.868 0.009 0.000 1.512 746 T HN 0.146 nan 8.240 nan 0.000 0.552 747 N N 0.081 118.786 118.700 0.008 0.000 2.347 747 N HA 0.160 4.903 4.740 0.004 0.000 0.253 747 N C 0.926 176.432 175.510 -0.007 0.000 1.274 747 N CA -0.759 52.293 53.050 0.004 0.000 0.941 747 N CB 0.417 38.910 38.487 0.010 0.000 1.200 747 N HN 0.853 nan 8.380 nan 0.000 0.514 748 K N -1.431 118.965 120.400 -0.006 0.000 2.211 748 K HA -0.167 4.155 4.320 0.004 0.000 0.203 748 K C 1.296 177.892 176.600 -0.008 0.000 1.050 748 K CA 1.353 57.633 56.287 -0.011 0.000 0.945 748 K CB -0.072 32.423 32.500 -0.009 0.000 0.732 748 K HN 0.585 nan 8.250 nan 0.000 0.451 749 E N 0.993 121.193 120.200 0.000 0.000 2.072 749 E HA -0.057 4.296 4.350 0.004 0.000 0.190 749 E C 2.052 178.655 176.600 0.005 0.000 0.982 749 E CA 1.080 57.484 56.400 0.006 0.000 0.803 749 E CB -0.023 29.686 29.700 0.015 0.000 0.755 749 E HN 0.195 nan 8.360 nan 0.000 0.453 750 M N 0.047 119.649 119.600 0.003 0.000 2.065 750 M HA -0.148 4.334 4.480 0.004 0.000 0.259 750 M C 2.255 178.547 176.300 -0.015 0.000 1.069 750 M CA 1.099 56.396 55.300 -0.005 0.000 1.110 750 M CB -0.948 31.643 32.600 -0.016 0.000 1.328 750 M HN 0.110 nan 8.290 nan 0.000 0.405 751 V N 0.938 120.839 119.914 -0.022 0.000 2.252 751 V HA -0.306 3.816 4.120 0.004 0.000 0.249 751 V C 2.031 178.113 176.094 -0.020 0.000 1.056 751 V CA 2.125 64.407 62.300 -0.029 0.000 1.022 751 V CB -0.905 30.894 31.823 -0.039 0.000 0.641 751 V HN 0.359 nan 8.190 nan 0.000 0.445 752 D N -0.058 120.333 120.400 -0.015 0.000 2.097 752 D HA -0.126 4.516 4.640 0.004 0.000 0.195 752 D C 2.092 178.388 176.300 -0.005 0.000 0.989 752 D CA 1.219 55.212 54.000 -0.011 0.000 0.827 752 D CB -0.235 40.559 40.800 -0.009 0.000 0.966 752 D HN 0.289 nan 8.370 nan 0.000 0.456 753 I N 0.910 121.480 120.570 0.001 0.000 2.315 753 I HA -0.176 3.996 4.170 0.004 0.000 0.248 753 I C 2.257 178.378 176.117 0.008 0.000 1.117 753 I CA 0.854 62.160 61.300 0.009 0.000 1.404 753 I CB -0.829 37.184 38.000 0.022 0.000 1.071 753 I HN 0.052 nan 8.210 nan 0.000 0.419 754 K N 0.722 121.122 120.400 -0.000 0.000 2.147 754 K HA -0.259 4.064 4.320 0.004 0.000 0.205 754 K C 2.169 178.770 176.600 0.003 0.000 1.049 754 K CA 1.431 57.717 56.287 -0.001 0.000 0.936 754 K CB 0.097 32.589 32.500 -0.013 0.000 0.722 754 K HN 0.124 nan 8.250 nan 0.000 0.446 755 Q N 1.346 121.145 119.800 -0.002 0.000 2.046 755 Q HA -0.145 4.198 4.340 0.004 0.000 0.200 755 Q C 1.301 177.303 176.000 0.002 0.000 0.975 755 Q CA 1.976 57.777 55.803 -0.002 0.000 0.836 755 Q CB 0.048 28.781 28.738 -0.009 0.000 0.896 755 Q HN 0.394 nan 8.270 nan 0.000 0.428 756 E N -0.298 119.903 120.200 0.001 0.000 2.265 756 E HA -0.155 4.197 4.350 0.004 0.000 0.196 756 E C 1.875 178.483 176.600 0.014 0.000 0.996 756 E CA 1.138 57.540 56.400 0.002 0.000 0.832 756 E CB -0.153 29.545 29.700 -0.002 0.000 0.756 756 E HN 0.443 nan 8.360 nan 0.000 0.491 757 I N 0.720 121.301 120.570 0.018 0.000 2.235 757 I HA -0.211 3.961 4.170 0.004 0.000 0.241 757 I C 2.154 178.293 176.117 0.037 0.000 1.085 757 I CA 0.510 61.827 61.300 0.027 0.000 1.378 757 I CB -0.127 37.886 38.000 0.022 0.000 1.076 757 I HN 0.093 nan 8.210 nan 0.000 0.415 758 I N 1.034 121.621 120.570 0.029 0.000 2.127 758 I HA -0.294 3.878 4.170 0.004 0.000 0.241 758 I C 2.465 178.599 176.117 0.028 0.000 1.075 758 I CA 1.866 63.184 61.300 0.030 0.000 1.334 758 I CB -1.357 36.654 38.000 0.019 0.000 1.040 758 I HN 0.334 nan 8.210 nan 0.000 0.405 759 E N 0.232 120.442 120.200 0.017 0.000 2.085 759 E HA -0.187 4.165 4.350 0.004 0.000 0.194 759 E C 2.106 178.716 176.600 0.016 0.000 0.994 759 E CA 1.973 58.378 56.400 0.009 0.000 0.801 759 E CB -0.140 29.559 29.700 -0.001 0.000 0.743 759 E HN 0.469 nan 8.360 nan 0.000 0.453 760 T N 0.398 114.974 114.554 0.037 0.000 2.821 760 T HA -0.097 4.256 4.350 0.004 0.000 0.267 760 T C 2.047 176.823 174.700 0.127 0.000 1.046 760 T CA 0.930 63.070 62.100 0.068 0.000 1.139 760 T CB -0.075 68.845 68.868 0.086 0.000 0.871 760 T HN -0.016 nan 8.240 nan 0.000 0.454 761 V N 1.709 121.715 119.914 0.152 0.000 2.427 761 V HA -0.103 4.020 4.120 0.004 0.000 0.248 761 V C 2.880 179.009 176.094 0.059 0.000 1.051 761 V CA 1.435 63.857 62.300 0.204 0.000 1.048 761 V CB -1.218 30.702 31.823 0.161 0.000 0.666 761 V HN 0.502 nan 8.190 nan 0.000 0.456 762 A N 0.905 123.740 122.820 0.026 0.000 1.883 762 A HA -0.241 4.081 4.320 0.004 0.000 0.217 762 A C 1.990 179.545 177.584 -0.048 0.000 1.186 762 A CA 2.098 54.129 52.037 -0.009 0.000 0.624 762 A CB -0.730 18.266 19.000 -0.007 0.000 0.822 762 A HN 0.586 nan 8.150 nan 0.000 0.444 763 N N 0.496 119.162 118.700 -0.057 0.000 2.519 763 N HA -0.073 4.669 4.740 0.004 0.000 0.186 763 N C 0.278 175.688 175.510 -0.167 0.000 1.062 763 N CA 0.961 53.957 53.050 -0.090 0.000 0.910 763 N CB -0.256 38.188 38.487 -0.072 0.000 0.958 763 N HN 0.576 nan 8.380 nan 0.000 0.445 764 N N -0.516 118.027 118.700 -0.261 0.000 2.307 764 N HA 0.087 4.830 4.740 0.004 0.000 0.248 764 N C 1.025 176.288 175.510 -0.412 0.000 1.322 764 N CA -0.002 52.752 53.050 -0.493 0.000 0.861 764 N CB 1.162 38.965 38.487 -1.140 0.000 1.303 764 N HN -0.120 nan 8.380 nan 0.000 0.498 765 V N 0.606 120.413 119.914 -0.178 0.000 2.277 765 V HA -0.268 3.854 4.120 0.004 0.000 0.253 765 V C 2.343 178.417 176.094 -0.033 0.000 1.067 765 V CA 1.840 64.105 62.300 -0.059 0.000 1.047 765 V CB -0.393 31.413 31.823 -0.028 0.000 0.649 765 V HN 0.098 nan 8.190 nan 0.000 0.447 766 V N -0.536 119.344 119.914 -0.058 0.000 2.307 766 V HA -0.228 3.895 4.120 0.004 0.000 0.245 766 V C 2.487 178.586 176.094 0.009 0.000 1.045 766 V CA 2.168 64.457 62.300 -0.018 0.000 1.024 766 V CB -0.546 31.260 31.823 -0.027 0.000 0.651 766 V HN 0.635 nan 8.190 nan 0.000 0.449 767 E N -0.635 119.538 120.200 -0.046 0.000 2.072 767 E HA -0.209 4.143 4.350 0.004 0.000 0.191 767 E C 2.219 178.932 176.600 0.187 0.000 0.985 767 E CA 1.533 57.947 56.400 0.023 0.000 0.801 767 E CB -0.208 29.464 29.700 -0.047 0.000 0.750 767 E HN 0.763 nan 8.360 nan 0.000 0.452 768 Y N 0.432 120.768 120.300 0.060 0.000 2.145 768 Y HA -0.178 4.374 4.550 0.003 0.000 0.286 768 Y C 2.870 178.817 175.900 0.078 0.000 1.145 768 Y CA 0.626 58.756 58.100 0.050 0.000 1.148 768 Y CB -0.041 38.413 38.460 -0.010 0.000 0.981 768 Y HN 0.066 nan 8.280 nan 0.000 0.507 769 S N 0.089 115.929 115.700 0.232 0.000 2.420 769 S HA -0.184 4.288 4.470 0.004 0.000 0.237 769 S C 1.431 176.167 174.600 0.227 0.000 1.023 769 S CA 1.369 59.678 58.200 0.181 0.000 0.991 769 S CB -0.270 63.003 63.200 0.121 0.000 0.792 769 S HN 0.403 nan 8.310 nan 0.000 0.488 770 K N 0.101 120.640 120.400 0.232 0.000 2.374 770 K HA 0.102 4.425 4.320 0.004 0.000 0.196 770 K C 0.235 177.035 176.600 0.335 0.000 1.023 770 K CA -0.008 56.450 56.287 0.285 0.000 1.103 770 K CB 0.238 32.840 32.500 0.172 0.000 0.848 770 K HN 0.286 nan 8.250 nan 0.000 0.528 771 H N 1.620 120.736 119.070 0.077 0.000 2.517 771 H HA 0.106 4.665 4.556 0.006 0.000 0.317 771 H C 0.723 175.673 175.328 -0.630 0.000 1.080 771 H CA 0.106 56.069 56.048 -0.141 0.000 1.301 771 H CB 1.445 31.196 29.762 -0.017 0.000 1.425 771 H HN -0.083 nan 8.280 nan 0.000 0.471 772 K N 3.531 123.292 120.400 -1.065 0.000 2.059 772 K HA -0.180 4.142 4.320 0.004 0.000 0.212 772 K C 1.005 177.132 176.600 -0.787 0.000 1.050 772 K CA 1.882 57.172 56.287 -1.662 0.000 0.927 772 K CB -0.006 31.641 32.500 -1.421 0.000 0.714 772 K HN 0.494 nan 8.250 nan 0.000 0.447 773 F N -0.161 119.749 119.950 -0.067 0.000 2.262 773 F HA 0.095 4.626 4.527 0.006 0.000 0.292 773 F C 2.462 178.072 175.800 -0.317 0.000 1.081 773 F CA 0.377 58.253 58.000 -0.207 0.000 1.355 773 F CB -0.180 38.705 39.000 -0.192 0.000 1.069 773 F HN 0.099 nan 8.300 nan 0.000 0.506 774 A N 0.198 122.856 122.820 -0.271 0.000 2.066 774 A HA -0.138 4.185 4.320 0.004 0.000 0.218 774 A C 2.251 179.745 177.584 -0.149 0.000 1.157 774 A CA 1.484 53.292 52.037 -0.382 0.000 0.670 774 A CB -1.029 17.562 19.000 -0.681 0.000 0.804 774 A HN 0.399 nan 8.150 nan 0.000 0.453 775 S N 1.044 116.707 115.700 -0.061 0.000 2.383 775 S HA -0.224 4.248 4.470 0.004 0.000 0.229 775 S C 1.659 176.257 174.600 -0.003 0.000 1.030 775 S CA 1.401 59.614 58.200 0.021 0.000 1.002 775 S CB -0.733 62.513 63.200 0.076 0.000 0.829 775 S HN 0.641 nan 8.310 nan 0.000 0.467 776 N N 1.349 120.012 118.700 -0.063 0.000 2.244 776 N HA -0.007 4.736 4.740 0.004 0.000 0.183 776 N C 1.745 177.223 175.510 -0.053 0.000 1.016 776 N CA 1.328 54.340 53.050 -0.063 0.000 0.866 776 N CB -0.465 37.956 38.487 -0.110 0.000 0.980 776 N HN 0.341 nan 8.380 nan 0.000 0.430 777 V N 1.170 121.032 119.914 -0.087 0.000 2.548 777 V HA -0.118 4.004 4.120 0.004 0.000 0.249 777 V C 2.404 178.490 176.094 -0.013 0.000 1.055 777 V CA 0.876 63.135 62.300 -0.069 0.000 1.065 777 V CB -0.227 31.511 31.823 -0.141 0.000 0.681 777 V HN 0.040 nan 8.190 nan 0.000 0.462 778 V N -0.103 119.816 119.914 0.009 0.000 2.427 778 V HA -0.240 3.882 4.120 0.004 0.000 0.248 778 V C 2.343 178.458 176.094 0.034 0.000 1.051 778 V CA 1.871 64.201 62.300 0.050 0.000 1.048 778 V CB -0.663 31.211 31.823 0.086 0.000 0.666 778 V HN 0.623 nan 8.190 nan 0.000 0.456 779 E N -0.071 120.145 120.200 0.026 0.000 2.072 779 E HA -0.179 4.173 4.350 0.004 0.000 0.191 779 E C 2.278 178.873 176.600 -0.008 0.000 0.985 779 E CA 0.860 57.267 56.400 0.013 0.000 0.801 779 E CB -0.112 29.597 29.700 0.016 0.000 0.750 779 E HN 0.440 nan 8.360 nan 0.000 0.452 780 K N 0.588 121.004 120.400 0.027 0.000 2.155 780 K HA 0.011 4.334 4.320 0.004 0.000 0.203 780 K C 2.293 178.941 176.600 0.080 0.000 1.052 780 K CA 0.533 56.871 56.287 0.086 0.000 0.948 780 K CB -0.273 32.327 32.500 0.166 0.000 0.728 780 K HN -0.047 nan 8.250 nan 0.000 0.448 781 S N 1.927 117.658 115.700 0.053 0.000 2.359 781 S HA -0.145 4.328 4.470 0.004 0.000 0.222 781 S C 2.044 176.659 174.600 0.025 0.000 1.038 781 S CA 1.706 59.935 58.200 0.049 0.000 1.051 781 S CB -0.362 62.863 63.200 0.042 0.000 0.944 781 S HN 0.494 nan 8.310 nan 0.000 0.433 782 I N -0.547 120.022 120.570 -0.001 0.000 2.761 782 I HA 0.039 4.212 4.170 0.004 0.000 0.261 782 I C 2.107 178.181 176.117 -0.072 0.000 1.198 782 I CA 0.887 62.174 61.300 -0.022 0.000 1.482 782 I CB -0.279 37.712 38.000 -0.015 0.000 1.100 782 I HN 0.181 nan 8.210 nan 0.000 0.445 783 L N 0.862 121.999 121.223 -0.144 0.000 2.095 783 L HA 0.011 4.354 4.340 0.004 0.000 0.204 783 L C 1.728 178.345 176.870 -0.422 0.000 1.080 783 L CA 1.895 56.526 54.840 -0.347 0.000 0.759 783 L CB -0.685 41.043 42.059 -0.551 0.000 0.914 783 L HN 0.192 nan 8.230 nan 0.000 0.439 784 Y N -0.524 119.779 120.300 0.004 0.000 2.467 784 Y HA 0.481 5.033 4.550 0.004 0.000 0.250 784 Y C 1.436 177.333 175.900 -0.005 0.000 1.155 784 Y CA -0.482 57.617 58.100 -0.002 0.000 1.249 784 Y CB -0.546 37.908 38.460 -0.010 0.000 1.146 784 Y HN 0.106 nan 8.280 nan 0.000 0.524 785 G N 0.749 109.608 108.800 0.099 0.000 2.527 785 G HA2 0.317 4.280 3.960 0.004 0.000 0.248 785 G HA3 0.317 4.280 3.960 0.004 0.000 0.248 785 G C 0.329 175.254 174.900 0.041 0.000 1.231 785 G CA -0.138 44.998 45.100 0.060 0.000 0.838 785 G HN 0.253 nan 8.290 nan 0.000 0.570 786 S N 0.776 116.492 115.700 0.027 0.000 2.598 786 S HA 0.078 4.551 4.470 0.004 0.000 0.256 786 S C 1.687 176.292 174.600 0.008 0.000 1.350 786 S CA 0.387 58.596 58.200 0.014 0.000 0.984 786 S CB 0.845 64.043 63.200 -0.002 0.000 0.930 786 S HN 0.735 nan 8.310 nan 0.000 0.577 787 K N 1.438 121.840 120.400 0.004 0.000 2.034 787 K HA -0.226 4.097 4.320 0.004 0.000 0.214 787 K C 1.878 178.476 176.600 -0.003 0.000 1.051 787 K CA 1.944 58.231 56.287 0.000 0.000 0.931 787 K CB -0.966 31.534 32.500 -0.001 0.000 0.715 787 K HN 0.517 nan 8.250 nan 0.000 0.446 788 N N 0.880 119.577 118.700 -0.005 0.000 2.080 788 N HA -0.157 4.586 4.740 0.004 0.000 0.189 788 N C 1.905 177.412 175.510 -0.005 0.000 1.036 788 N CA 1.631 54.677 53.050 -0.007 0.000 0.846 788 N CB -0.153 38.328 38.487 -0.010 0.000 1.015 788 N HN 0.476 nan 8.380 nan 0.000 0.423 789 Q N 0.403 120.201 119.800 -0.002 0.000 2.152 789 Q HA -0.178 4.164 4.340 0.004 0.000 0.206 789 Q C 2.039 178.041 176.000 0.003 0.000 0.985 789 Q CA 1.568 57.372 55.803 0.002 0.000 0.863 789 Q CB -0.098 28.644 28.738 0.007 0.000 0.904 789 Q HN 0.381 nan 8.270 nan 0.000 0.422 790 K N 0.530 120.932 120.400 0.003 0.000 2.057 790 K HA -0.166 4.157 4.320 0.004 0.000 0.206 790 K C 1.333 177.931 176.600 -0.003 0.000 1.050 790 K CA 1.476 57.763 56.287 0.000 0.000 0.935 790 K CB 0.159 32.657 32.500 -0.003 0.000 0.715 790 K HN 0.127 nan 8.250 nan 0.000 0.439 791 D N 0.978 121.375 120.400 -0.005 0.000 2.178 791 D HA -0.145 4.497 4.640 0.004 0.000 0.202 791 D C 1.904 178.198 176.300 -0.009 0.000 0.974 791 D CA 0.584 54.580 54.000 -0.008 0.000 0.841 791 D CB -0.044 40.751 40.800 -0.008 0.000 0.953 791 D HN 0.147 nan 8.370 nan 0.000 0.478 792 L N 1.215 122.433 121.223 -0.008 0.000 2.042 792 L HA -0.146 4.196 4.340 0.004 0.000 0.210 792 L C 2.073 178.938 176.870 -0.009 0.000 1.076 792 L CA 1.405 56.239 54.840 -0.009 0.000 0.749 792 L CB -0.527 41.528 42.059 -0.007 0.000 0.893 792 L HN -0.012 nan 8.230 nan 0.000 0.432 793 I N -1.387 119.181 120.570 -0.004 0.000 2.333 793 I HA -0.228 3.945 4.170 0.004 0.000 0.246 793 I C 2.246 178.359 176.117 -0.006 0.000 1.106 793 I CA 0.986 62.285 61.300 -0.001 0.000 1.411 793 I CB -0.125 37.880 38.000 0.009 0.000 1.082 793 I HN 0.154 nan 8.210 nan 0.000 0.420 794 I N 0.604 121.169 120.570 -0.008 0.000 2.546 794 I HA -0.192 3.981 4.170 0.004 0.000 0.255 794 I C 2.491 178.598 176.117 -0.017 0.000 1.163 794 I CA 1.122 62.416 61.300 -0.010 0.000 1.457 794 I CB -0.359 37.636 38.000 -0.009 0.000 1.092 794 I HN 0.257 nan 8.210 nan 0.000 0.434 795 S N 0.583 116.272 115.700 -0.019 0.000 2.595 795 S HA -0.054 4.419 4.470 0.004 0.000 0.235 795 S C 1.673 176.255 174.600 -0.031 0.000 0.974 795 S CA 0.558 58.742 58.200 -0.025 0.000 0.942 795 S CB -0.209 62.977 63.200 -0.024 0.000 0.766 795 S HN 0.336 nan 8.310 nan 0.000 0.536 796 K N 0.731 121.115 120.400 -0.028 0.000 2.323 796 K HA 0.376 4.698 4.320 0.004 0.000 0.197 796 K C 1.453 178.033 176.600 -0.033 0.000 1.043 796 K CA 0.465 56.733 56.287 -0.033 0.000 0.997 796 K CB -0.021 32.460 32.500 -0.032 0.000 0.807 796 K HN 0.520 nan 8.250 nan 0.000 0.497 797 I N 0.221 120.774 120.570 -0.028 0.000 4.139 797 I HA 0.062 4.235 4.170 0.004 0.000 0.320 797 I C 0.595 176.695 176.117 -0.028 0.000 1.290 797 I CA -0.168 61.116 61.300 -0.027 0.000 1.253 797 I CB 0.479 38.467 38.000 -0.020 0.000 1.122 797 I HN -0.112 nan 8.210 nan 0.000 0.421 798 L N 5.301 126.506 121.223 -0.030 0.000 2.513 798 L HA 0.112 4.455 4.340 0.004 0.000 0.272 798 L C -1.756 175.087 176.870 -0.045 0.000 1.187 798 L CA -1.367 53.456 54.840 -0.030 0.000 0.895 798 L CB 0.087 42.130 42.059 -0.028 0.000 1.147 798 L HN -0.087 nan 8.230 nan 0.000 0.483 799 P HA 0.029 nan 4.420 nan 0.000 0.265 799 P C 0.151 177.403 177.300 -0.080 0.000 1.193 799 P CA -0.083 62.994 63.100 -0.038 0.000 0.765 799 P CB 0.562 32.283 31.700 0.034 0.000 0.823 800 R N 1.467 121.822 120.500 -0.242 0.000 2.139 800 R HA -0.119 4.223 4.340 0.004 0.000 0.243 800 R C 0.514 176.778 176.300 -0.060 0.000 1.145 800 R CA 1.736 57.692 56.100 -0.239 0.000 0.976 800 R CB -0.269 29.728 30.300 -0.505 0.000 0.866 800 R HN 0.710 nan 8.270 nan 0.000 0.449 801 D N -3.082 117.352 120.400 0.056 0.000 2.692 801 D HA 0.104 4.747 4.640 0.004 0.000 0.303 801 D C -0.124 176.238 176.300 0.104 0.000 1.278 801 D CA -0.870 53.189 54.000 0.099 0.000 0.852 801 D CB 0.428 41.313 40.800 0.141 0.000 1.375 801 D HN -0.409 nan 8.370 nan 0.000 0.453 802 K N -0.419 120.021 120.400 0.067 0.000 2.281 802 K HA -0.107 4.216 4.320 0.004 0.000 0.203 802 K C 0.939 177.566 176.600 0.046 0.000 1.046 802 K CA 0.943 57.258 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 0.347 nan 8.250 nan 0.000 0.458 803 N N 0.425 119.156 118.700 0.053 0.000 2.258 803 N HA -0.060 4.683 4.740 0.004 0.000 0.183 803 N C 1.683 177.181 175.510 -0.019 0.000 1.029 803 N CA 0.948 53.995 53.050 -0.005 0.000 0.857 803 N CB -0.260 38.193 38.487 -0.056 0.000 1.008 803 N HN 0.249 nan 8.380 nan 0.000 0.433 804 H N 0.384 119.456 119.070 0.002 0.000 2.321 804 H HA -0.073 4.485 4.556 0.004 0.000 0.295 804 H C 1.848 177.179 175.328 0.006 0.000 1.102 804 H CA 2.064 58.114 56.048 0.003 0.000 1.266 804 H CB -0.280 29.482 29.762 0.001 0.000 1.363 804 H HN 0.305 nan 8.280 nan 0.000 0.492 805 A N 0.520 123.421 122.820 0.134 0.000 1.883 805 A HA -0.176 4.146 4.320 0.004 0.000 0.217 805 A C 2.398 180.013 177.584 0.052 0.000 1.186 805 A CA 1.686 53.768 52.037 0.076 0.000 0.624 805 A CB -0.885 18.149 19.000 0.056 0.000 0.822 805 A HN 0.383 nan 8.150 nan 0.000 0.444 806 L N -1.337 119.908 121.223 0.036 0.000 2.141 806 L HA -0.072 4.270 4.340 0.004 0.000 0.209 806 L C 0.656 177.535 176.870 0.016 0.000 1.094 806 L CA 0.949 55.801 54.840 0.021 0.000 0.763 806 L CB -0.101 41.963 42.059 0.007 0.000 0.908 806 L HN 0.398 nan 8.230 nan 0.000 0.437 807 N N -0.136 118.569 118.700 0.009 0.000 2.841 807 N HA 0.305 5.048 4.740 0.004 0.000 0.257 807 N C -1.001 174.520 175.510 0.018 0.000 1.396 807 N CA -0.157 52.894 53.050 0.002 0.000 0.823 807 N CB 0.439 38.910 38.487 -0.028 0.000 1.162 807 N HN -0.025 nan 8.380 nan 0.000 0.503 808 L N 0.661 121.911 121.223 0.045 0.000 2.421 808 L HA 0.436 4.778 4.340 0.004 0.000 0.263 808 L C 0.755 177.655 176.870 0.049 0.000 1.122 808 L CA -0.642 54.233 54.840 0.059 0.000 0.804 808 L CB 1.001 43.097 42.059 0.062 0.000 1.150 808 L HN 0.304 nan 8.230 nan 0.000 0.457 809 E N 0.245 120.473 120.200 0.048 0.000 2.250 809 E HA 0.093 4.445 4.350 0.004 0.000 0.269 809 E C -0.557 176.065 176.600 0.037 0.000 1.018 809 E CA -0.767 55.656 56.400 0.037 0.000 0.873 809 E CB 1.057 30.776 29.700 0.032 0.000 1.134 809 E HN 0.462 nan 8.360 nan 0.000 0.403 810 D N 1.194 121.615 120.400 0.035 0.000 2.392 810 D HA -0.108 4.534 4.640 0.004 0.000 0.228 810 D C 0.564 176.876 176.300 0.019 0.000 1.003 810 D CA 0.816 54.838 54.000 0.037 0.000 0.917 810 D CB -0.031 40.791 40.800 0.037 0.000 0.890 810 D HN 0.422 nan 8.370 nan 0.000 0.532 811 D N -0.963 119.447 120.400 0.015 0.000 2.469 811 D HA -0.053 4.590 4.640 0.004 0.000 0.213 811 D C 0.241 176.543 176.300 0.003 0.000 1.135 811 D CA -0.154 53.850 54.000 0.007 0.000 0.834 811 D CB -0.352 40.452 40.800 0.007 0.000 1.009 811 D HN -0.040 nan 8.370 nan 0.000 0.507 812 S N 0.881 116.586 115.700 0.008 0.000 2.562 812 S HA 0.179 4.651 4.470 0.004 0.000 0.281 812 S C -1.552 173.041 174.600 -0.012 0.000 1.333 812 S CA -0.696 57.506 58.200 0.004 0.000 1.052 812 S CB 1.662 64.873 63.200 0.018 0.000 0.884 812 S HN -0.232 nan 8.310 nan 0.000 0.506 813 P HA -0.232 nan 4.420 nan 0.000 0.216 813 P C 1.885 179.164 177.300 -0.035 0.000 1.167 813 P CA 1.616 64.701 63.100 -0.025 0.000 0.914 813 P CB -0.084 31.600 31.700 -0.026 0.000 0.793 814 M N -1.657 117.921 119.600 -0.037 0.000 2.088 814 M HA -0.178 4.305 4.480 0.004 0.000 0.256 814 M C 2.065 178.306 176.300 -0.099 0.000 1.071 814 M CA 1.902 57.168 55.300 -0.056 0.000 1.097 814 M CB -1.565 31.012 32.600 -0.039 0.000 1.315 814 M HN -0.053 nan 8.290 nan 0.000 0.406 815 I N -0.022 120.496 120.570 -0.086 0.000 2.315 815 I HA -0.218 3.954 4.170 0.004 0.000 0.248 815 I C 2.512 178.549 176.117 -0.133 0.000 1.117 815 I CA 1.119 62.339 61.300 -0.133 0.000 1.404 815 I CB -1.302 36.677 38.000 -0.035 0.000 1.071 815 I HN 0.318 nan 8.210 nan 0.000 0.419 816 L N -0.411 120.769 121.223 -0.072 0.000 2.127 816 L HA -0.216 4.127 4.340 0.004 0.000 0.211 816 L C 2.642 179.469 176.870 -0.071 0.000 1.089 816 L CA 1.345 56.152 54.840 -0.055 0.000 0.757 816 L CB -0.337 41.705 42.059 -0.029 0.000 0.899 816 L HN 0.219 nan 8.230 nan 0.000 0.434 817 M N -0.844 118.707 119.600 -0.082 0.000 2.160 817 M HA -0.129 4.353 4.480 0.004 0.000 0.264 817 M C 2.274 178.494 176.300 -0.132 0.000 1.073 817 M CA 1.576 56.832 55.300 -0.074 0.000 1.142 817 M CB -0.187 32.384 32.600 -0.048 0.000 1.358 817 M HN 0.113 nan 8.290 nan 0.000 0.422 818 I N 0.410 120.851 120.570 -0.215 0.000 2.315 818 I HA -0.325 3.847 4.170 0.004 0.000 0.251 818 I C 1.840 177.771 176.117 -0.311 0.000 1.125 818 I CA 1.459 62.565 61.300 -0.323 0.000 1.392 818 I CB -0.494 37.154 38.000 -0.588 0.000 1.065 818 I HN 0.301 nan 8.210 nan 0.000 0.424 819 K N -0.004 120.239 120.400 -0.262 0.000 2.426 819 K HA 0.002 4.324 4.320 0.004 0.000 0.193 819 K C 0.255 176.782 176.600 -0.122 0.000 1.028 819 K CA 0.141 56.332 56.287 -0.159 0.000 1.047 819 K CB -0.109 32.336 32.500 -0.093 0.000 0.821 819 K HN 0.224 nan 8.250 nan 0.000 0.513 820 D N 1.070 121.395 120.400 -0.126 0.000 2.210 820 D HA -0.010 4.632 4.640 0.004 0.000 0.249 820 D C 1.230 177.417 176.300 -0.187 0.000 1.062 820 D CA -0.293 53.635 54.000 -0.120 0.000 0.891 820 D CB 1.192 41.965 40.800 -0.045 0.000 1.186 820 D HN 0.064 nan 8.370 nan 0.000 0.432 821 Q N 2.041 121.654 119.800 -0.311 0.000 2.135 821 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 821 Q C 0.869 176.636 176.000 -0.387 0.000 0.981 821 Q CA 1.520 57.047 55.803 -0.460 0.000 0.856 821 Q CB -0.321 27.981 28.738 -0.727 0.000 0.902 821 Q HN 0.522 nan 8.270 nan 0.000 0.425 822 F N 0.815 120.800 119.950 0.058 0.000 2.383 822 F HA 0.357 4.887 4.527 0.005 0.000 0.287 822 F C 2.553 178.441 175.800 0.146 0.000 1.069 822 F CA 0.289 58.390 58.000 0.168 0.000 1.402 822 F CB -0.688 38.374 39.000 0.103 0.000 1.116 822 F HN 0.113 nan 8.300 nan 0.000 0.549 823 A N 1.297 124.240 122.820 0.205 0.000 2.019 823 A HA -0.237 4.085 4.320 0.004 0.000 0.219 823 A C 1.905 179.504 177.584 0.025 0.000 1.164 823 A CA 1.878 53.983 52.037 0.114 0.000 0.644 823 A CB -1.326 17.709 19.000 0.059 0.000 0.805 823 A HN 0.551 nan 8.150 nan 0.000 0.449 824 N N -1.202 117.444 118.700 -0.089 0.000 2.205 824 N HA -0.238 4.504 4.740 0.004 0.000 0.186 824 N C 1.358 176.773 175.510 -0.159 0.000 1.015 824 N CA 2.101 55.039 53.050 -0.188 0.000 0.862 824 N CB -0.836 37.466 38.487 -0.310 0.000 0.986 824 N HN 0.600 nan 8.380 nan 0.000 0.429 825 Y N 0.083 120.399 120.300 0.027 0.000 2.200 825 Y HA -0.004 4.548 4.550 0.003 0.000 0.290 825 Y C 2.400 178.314 175.900 0.025 0.000 1.137 825 Y CA 0.820 58.940 58.100 0.033 0.000 1.163 825 Y CB -0.174 38.321 38.460 0.058 0.000 0.988 825 Y HN -0.024 nan 8.280 nan 0.000 0.518 826 V N 0.031 120.056 119.914 0.184 0.000 2.490 826 V HA -0.278 3.844 4.120 0.004 0.000 0.250 826 V C 2.104 178.230 176.094 0.054 0.000 1.061 826 V CA 1.157 63.520 62.300 0.105 0.000 1.064 826 V CB -0.517 31.363 31.823 0.096 0.000 0.670 826 V HN 0.384 nan 8.190 nan 0.000 0.461 827 I N 0.041 120.628 120.570 0.027 0.000 2.163 827 I HA -0.216 3.957 4.170 0.004 0.000 0.240 827 I C 2.653 178.771 176.117 0.003 0.000 1.081 827 I CA 1.520 62.817 61.300 -0.005 0.000 1.353 827 I CB -1.317 36.656 38.000 -0.046 0.000 1.054 827 I HN 0.420 nan 8.210 nan 0.000 0.407 828 Q N 0.689 120.495 119.800 0.010 0.000 2.062 828 Q HA -0.299 4.043 4.340 0.004 0.000 0.209 828 Q C 2.228 178.247 176.000 0.032 0.000 0.996 828 Q CA 2.024 57.842 55.803 0.024 0.000 0.859 828 Q CB -0.355 28.413 28.738 0.049 0.000 0.920 828 Q HN 0.265 nan 8.270 nan 0.000 0.415 829 K N 1.071 121.500 120.400 0.048 0.000 2.032 829 K HA -0.128 4.194 4.320 0.004 0.000 0.209 829 K C 1.880 178.485 176.600 0.008 0.000 1.048 829 K CA 1.175 57.479 56.287 0.028 0.000 0.927 829 K CB -0.362 32.158 32.500 0.034 0.000 0.712 829 K HN 0.148 nan 8.250 nan 0.000 0.441 830 L N -0.296 120.932 121.223 0.009 0.000 2.046 830 L HA -0.210 4.133 4.340 0.004 0.000 0.208 830 L C 2.160 179.029 176.870 -0.002 0.000 1.077 830 L CA 1.043 55.883 54.840 -0.000 0.000 0.747 830 L CB -0.437 41.622 42.059 0.000 0.000 0.896 830 L HN 0.036 nan 8.230 nan 0.000 0.432 831 V N 0.418 120.332 119.914 0.001 0.000 2.278 831 V HA -0.366 3.757 4.120 0.004 0.000 0.251 831 V C 2.233 178.328 176.094 0.001 0.000 1.062 831 V CA 2.216 64.517 62.300 0.002 0.000 1.038 831 V CB -0.732 31.094 31.823 0.005 0.000 0.646 831 V HN 0.546 nan 8.190 nan 0.000 0.447 832 N N 0.572 119.273 118.700 0.000 0.000 2.106 832 N HA -0.103 4.640 4.740 0.004 0.000 0.188 832 N C 1.652 177.156 175.510 -0.011 0.000 1.029 832 N CA 1.867 54.914 53.050 -0.004 0.000 0.848 832 N CB -0.552 37.933 38.487 -0.004 0.000 1.007 832 N HN 0.581 nan 8.380 nan 0.000 0.423 833 V N -2.103 117.801 119.914 -0.018 0.000 3.646 833 V HA 0.231 4.353 4.120 0.004 0.000 0.277 833 V C 0.628 176.713 176.094 -0.016 0.000 1.274 833 V CA -0.144 62.141 62.300 -0.025 0.000 1.164 833 V CB -0.571 31.228 31.823 -0.041 0.000 0.926 833 V HN -0.085 nan 8.190 nan 0.000 0.442 834 S N 1.912 117.606 115.700 -0.010 0.000 2.523 834 S HA 0.273 4.745 4.470 0.004 0.000 0.275 834 S C 0.147 174.745 174.600 -0.004 0.000 1.281 834 S CA -0.271 57.925 58.200 -0.007 0.000 1.050 834 S CB 0.946 64.143 63.200 -0.004 0.000 0.937 834 S HN 0.799 nan 8.310 nan 0.000 0.492 835 E N 2.375 122.573 120.200 -0.004 0.000 2.374 835 E HA 0.204 4.556 4.350 0.004 0.000 0.260 835 E C 1.500 178.099 176.600 -0.001 0.000 1.101 835 E CA -0.211 56.188 56.400 -0.002 0.000 0.907 835 E CB 0.568 30.267 29.700 -0.002 0.000 1.014 835 E HN 0.679 nan 8.360 nan 0.000 0.427 836 G N 2.497 111.297 108.800 0.000 0.000 2.547 836 G HA2 -0.363 3.599 3.960 0.004 0.000 0.221 836 G HA3 -0.363 3.599 3.960 0.004 0.000 0.221 836 G C 1.322 176.224 174.900 0.002 0.000 1.140 836 G CA 1.327 46.428 45.100 0.002 0.000 0.760 836 G HN 0.652 nan 8.290 nan 0.000 0.583 837 E N 0.441 120.641 120.200 0.001 0.000 2.122 837 E HA 0.118 4.470 4.350 0.004 0.000 0.190 837 E C 2.578 179.178 176.600 -0.000 0.000 0.977 837 E CA 1.303 57.704 56.400 0.001 0.000 0.820 837 E CB -0.711 28.989 29.700 -0.001 0.000 0.770 837 E HN 0.239 nan 8.360 nan 0.000 0.462 838 G N 0.542 109.341 108.800 -0.002 0.000 2.417 838 G HA2 -0.209 3.754 3.960 0.004 0.000 0.212 838 G HA3 -0.209 3.754 3.960 0.004 0.000 0.212 838 G C 1.568 176.467 174.900 -0.001 0.000 1.187 838 G CA 0.565 45.663 45.100 -0.003 0.000 0.804 838 G HN 0.277 nan 8.290 nan 0.000 0.534 839 K N 0.560 120.960 120.400 -0.001 0.000 2.107 839 K HA -0.236 4.087 4.320 0.004 0.000 0.211 839 K C 2.371 178.973 176.600 0.004 0.000 1.049 839 K CA 1.906 58.194 56.287 0.001 0.000 0.927 839 K CB -0.176 32.325 32.500 0.001 0.000 0.714 839 K HN 0.287 nan 8.250 nan 0.000 0.452 840 K N 0.526 120.929 120.400 0.004 0.000 2.020 840 K HA -0.175 4.148 4.320 0.004 0.000 0.212 840 K C 2.043 178.649 176.600 0.010 0.000 1.050 840 K CA 1.966 58.257 56.287 0.007 0.000 0.929 840 K CB -0.140 32.364 32.500 0.007 0.000 0.714 840 K HN 0.182 nan 8.250 nan 0.000 0.443 841 L N 0.422 121.650 121.223 0.009 0.000 2.156 841 L HA -0.112 4.230 4.340 0.004 0.000 0.208 841 L C 2.373 179.250 176.870 0.012 0.000 1.095 841 L CA 0.768 55.616 54.840 0.013 0.000 0.770 841 L CB -0.425 41.640 42.059 0.010 0.000 0.914 841 L HN 0.216 nan 8.230 nan 0.000 0.439 842 I N -0.473 120.100 120.570 0.006 0.000 2.252 842 I HA -0.213 3.959 4.170 0.004 0.000 0.245 842 I C 2.504 178.626 176.117 0.008 0.000 1.102 842 I CA 0.898 62.200 61.300 0.003 0.000 1.385 842 I CB -0.214 37.786 38.000 -0.001 0.000 1.064 842 I HN 0.005 nan 8.210 nan 0.000 0.414 843 V N 1.349 121.268 119.914 0.010 0.000 2.261 843 V HA -0.291 3.831 4.120 0.004 0.000 0.246 843 V C 2.342 178.448 176.094 0.020 0.000 1.047 843 V CA 1.984 64.292 62.300 0.013 0.000 1.015 843 V CB -0.452 31.378 31.823 0.012 0.000 0.642 843 V HN 0.315 nan 8.190 nan 0.000 0.446 844 I N 0.506 121.088 120.570 0.020 0.000 2.264 844 I HA -0.281 3.891 4.170 0.004 0.000 0.248 844 I C 2.663 178.799 176.117 0.033 0.000 1.111 844 I CA 1.530 62.845 61.300 0.024 0.000 1.382 844 I CB -0.622 37.392 38.000 0.022 0.000 1.060 844 I HN 0.309 nan 8.210 nan 0.000 0.418 845 A N 1.152 123.992 122.820 0.033 0.000 1.902 845 A HA -0.180 4.143 4.320 0.004 0.000 0.217 845 A C 2.287 179.908 177.584 0.061 0.000 1.181 845 A CA 1.589 53.652 52.037 0.043 0.000 0.623 845 A CB -0.792 18.226 19.000 0.029 0.000 0.818 845 A HN 0.402 nan 8.150 nan 0.000 0.443 846 I N -1.145 119.453 120.570 0.046 0.000 2.202 846 I HA -0.262 3.911 4.170 0.004 0.000 0.242 846 I C 2.760 178.936 176.117 0.099 0.000 1.091 846 I CA 1.460 62.799 61.300 0.064 0.000 1.368 846 I CB -0.437 37.581 38.000 0.029 0.000 1.058 846 I HN 0.262 nan 8.210 nan 0.000 0.410 847 R N 0.914 121.451 120.500 0.061 0.000 2.103 847 R HA -0.187 4.156 4.340 0.004 0.000 0.242 847 R C 2.501 178.831 176.300 0.050 0.000 1.142 847 R CA 1.696 57.825 56.100 0.048 0.000 0.960 847 R CB -0.563 29.755 30.300 0.030 0.000 0.858 847 R HN 0.407 nan 8.270 nan 0.000 0.439 848 A N 0.275 123.129 122.820 0.057 0.000 1.908 848 A HA -0.244 4.079 4.320 0.004 0.000 0.218 848 A C 2.012 179.631 177.584 0.060 0.000 1.181 848 A CA 1.455 53.521 52.037 0.048 0.000 0.627 848 A CB -0.808 18.223 19.000 0.052 0.000 0.818 848 A HN 0.528 nan 8.150 nan 0.000 0.445 849 Y N 0.590 120.883 120.300 -0.012 0.000 2.274 849 Y HA -0.135 4.417 4.550 0.003 0.000 0.290 849 Y C 1.828 177.715 175.900 -0.022 0.000 1.145 849 Y CA 1.708 59.798 58.100 -0.017 0.000 1.203 849 Y CB -0.232 38.216 38.460 -0.020 0.000 0.984 849 Y HN 0.234 nan 8.280 nan 0.000 0.533 850 L N -0.393 120.802 121.223 -0.047 0.000 2.093 850 L HA -0.181 4.162 4.340 0.004 0.000 0.208 850 L C 2.115 178.890 176.870 -0.158 0.000 1.085 850 L CA 1.213 55.981 54.840 -0.119 0.000 0.755 850 L CB -0.647 41.411 42.059 -0.001 0.000 0.904 850 L HN 0.153 nan 8.230 nan 0.000 0.435 851 D N 0.628 120.966 120.400 -0.102 0.000 2.088 851 D HA -0.245 4.397 4.640 0.004 0.000 0.191 851 D C 1.996 178.222 176.300 -0.124 0.000 0.992 851 D CA 1.469 55.417 54.000 -0.087 0.000 0.831 851 D CB -0.262 40.508 40.800 -0.050 0.000 0.973 851 D HN 0.216 nan 8.370 nan 0.000 0.447 852 K N 0.226 120.538 120.400 -0.147 0.000 2.034 852 K HA -0.214 4.109 4.320 0.004 0.000 0.214 852 K C 2.124 178.610 176.600 -0.189 0.000 1.051 852 K CA 1.167 57.363 56.287 -0.152 0.000 0.931 852 K CB -0.329 32.081 32.500 -0.150 0.000 0.715 852 K HN -0.001 nan 8.250 nan 0.000 0.446 853 L N 1.815 122.856 121.223 -0.304 0.000 2.141 853 L HA -0.113 4.230 4.340 0.004 0.000 0.209 853 L C 1.935 178.695 176.870 -0.183 0.000 1.094 853 L CA 1.607 56.278 54.840 -0.282 0.000 0.763 853 L CB -0.901 40.901 42.059 -0.428 0.000 0.908 853 L HN 0.310 nan 8.230 nan 0.000 0.437 854 N N -0.193 118.411 118.700 -0.160 0.000 2.084 854 N HA -0.210 4.532 4.740 0.004 0.000 0.190 854 N C 1.923 177.385 175.510 -0.080 0.000 1.030 854 N CA 1.472 54.459 53.050 -0.105 0.000 0.849 854 N CB 0.001 38.439 38.487 -0.082 0.000 1.012 854 N HN 0.313 nan 8.380 nan 0.000 0.423 855 K N 0.340 120.694 120.400 -0.077 0.000 2.001 855 K HA -0.008 4.315 4.320 0.004 0.000 0.208 855 K C 0.390 176.957 176.600 -0.056 0.000 1.048 855 K CA 0.701 56.955 56.287 -0.057 0.000 0.932 855 K CB -0.228 32.242 32.500 -0.051 0.000 0.715 855 K HN 0.261 nan 8.250 nan 0.000 0.437 856 S N 1.163 116.823 115.700 -0.067 0.000 2.565 856 S HA 0.177 4.649 4.470 0.004 0.000 0.276 856 S C -0.160 174.404 174.600 -0.060 0.000 1.326 856 S CA -0.959 57.206 58.200 -0.059 0.000 1.045 856 S CB 0.894 64.056 63.200 -0.063 0.000 0.918 856 S HN 0.115 nan 8.310 nan 0.000 0.505 861 N N 0.250 118.883 118.700 -0.111 0.000 2.219 861 N HA -0.018 4.724 4.740 0.004 0.000 0.263 861 N C 1.461 176.731 175.510 -0.401 0.000 1.269 861 N CA 0.398 53.272 53.050 -0.294 0.000 0.831 861 N CB 1.110 39.439 38.487 -0.264 0.000 1.059 861 N HN 0.653 nan 8.380 nan 0.000 0.475 862 R N 1.355 121.563 120.500 -0.487 0.000 2.121 862 R HA 0.058 4.401 4.340 0.004 0.000 0.206 862 R C -0.060 176.126 176.300 -0.188 0.000 1.094 862 R CA 0.083 56.032 56.100 -0.252 0.000 1.055 862 R CB -0.082 30.137 30.300 -0.135 0.000 0.964 862 R HN 0.738 nan 8.270 nan 0.000 0.473 863 H N -0.039 119.026 119.070 -0.010 0.000 2.822 863 H HA -0.141 4.417 4.556 0.002 0.000 0.295 863 H C -0.544 174.779 175.328 -0.007 0.000 1.151 863 H CA 0.342 56.386 56.048 -0.008 0.000 1.151 863 H CB -2.294 27.463 29.762 -0.007 0.000 1.343 863 H HN 0.132 nan 8.280 nan 0.000 0.382 864 L N -0.333 120.916 121.223 0.043 0.000 2.529 864 L HA 0.024 4.367 4.340 0.004 0.000 0.287 864 L C 1.821 178.702 176.870 0.019 0.000 1.241 864 L CA 0.502 55.355 54.840 0.021 0.000 0.857 864 L CB 0.330 42.382 42.059 -0.012 0.000 1.113 864 L HN 0.446 nan 8.230 nan 0.000 0.504 865 A N 1.568 124.391 122.820 0.005 0.000 2.015 865 A HA -0.134 4.189 4.320 0.004 0.000 0.219 865 A C 2.291 179.855 177.584 -0.033 0.000 1.163 865 A CA 1.515 53.553 52.037 0.002 0.000 0.646 865 A CB -0.508 18.500 19.000 0.012 0.000 0.806 865 A HN 0.906 nan 8.150 nan 0.000 0.448 866 S N -0.498 115.155 115.700 -0.079 0.000 2.387 866 S HA -0.081 4.392 4.470 0.004 0.000 0.226 866 S C 1.682 176.233 174.600 -0.081 0.000 1.026 866 S CA 1.296 59.408 58.200 -0.146 0.000 0.972 866 S CB -0.702 62.364 63.200 -0.222 0.000 0.814 866 S HN 0.223 nan 8.310 nan 0.000 0.477 867 V N 2.031 121.930 119.914 -0.026 0.000 2.453 867 V HA -0.046 4.076 4.120 0.004 0.000 0.247 867 V C 2.842 178.949 176.094 0.023 0.000 1.048 867 V CA 1.953 64.269 62.300 0.026 0.000 1.049 867 V CB -0.880 30.983 31.823 0.066 0.000 0.672 867 V HN 0.484 nan 8.190 nan 0.000 0.457 868 E N 0.859 121.071 120.200 0.019 0.000 2.118 868 E HA -0.254 4.098 4.350 0.004 0.000 0.195 868 E C 2.063 178.672 176.600 0.017 0.000 0.992 868 E CA 1.552 57.967 56.400 0.025 0.000 0.804 868 E CB -0.193 29.526 29.700 0.031 0.000 0.741 868 E HN 0.389 nan 8.360 nan 0.000 0.458 869 K N -0.065 120.337 120.400 0.003 0.000 2.031 869 K HA 0.035 4.358 4.320 0.004 0.000 0.205 869 K C 2.064 178.666 176.600 0.003 0.000 1.049 869 K CA 1.203 57.492 56.287 0.004 0.000 0.939 869 K CB -0.437 32.057 32.500 -0.009 0.000 0.717 869 K HN 0.208 nan 8.250 nan 0.000 0.438 870 L N -0.035 121.183 121.223 -0.009 0.000 2.083 870 L HA -0.146 4.197 4.340 0.004 0.000 0.209 870 L C 2.354 179.235 176.870 0.018 0.000 1.083 870 L CA 1.210 56.050 54.840 -0.001 0.000 0.752 870 L CB -0.630 41.424 42.059 -0.009 0.000 0.899 870 L HN 0.212 nan 8.230 nan 0.000 0.433 871 A N 0.346 123.182 122.820 0.025 0.000 1.841 871 A HA -0.255 4.067 4.320 0.004 0.000 0.216 871 A C 2.547 180.144 177.584 0.022 0.000 1.199 871 A CA 2.189 54.243 52.037 0.028 0.000 0.621 871 A CB -1.038 17.979 19.000 0.028 0.000 0.835 871 A HN 0.388 nan 8.150 nan 0.000 0.445 872 A N -0.519 122.313 122.820 0.020 0.000 1.877 872 A HA -0.057 4.266 4.320 0.004 0.000 0.216 872 A C 2.125 179.720 177.584 0.017 0.000 1.186 872 A CA 1.599 53.647 52.037 0.018 0.000 0.620 872 A CB -0.740 18.271 19.000 0.019 0.000 0.822 872 A HN 0.496 nan 8.150 nan 0.000 0.443 873 L N -0.425 120.808 121.223 0.018 0.000 2.456 873 L HA -0.108 4.235 4.340 0.004 0.000 0.224 873 L C 2.225 179.105 176.870 0.015 0.000 1.148 873 L CA 0.359 55.209 54.840 0.017 0.000 0.825 873 L CB -0.349 41.721 42.059 0.018 0.000 0.937 873 L HN 0.258 nan 8.230 nan 0.000 0.450 874 V N -0.703 119.220 119.914 0.016 0.000 2.379 874 V HA -0.091 4.031 4.120 0.004 0.000 0.243 874 V C 1.402 177.505 176.094 0.015 0.000 1.035 874 V CA 0.778 63.087 62.300 0.016 0.000 1.035 874 V CB -0.094 31.741 31.823 0.020 0.000 0.673 874 V HN 0.398 nan 8.190 nan 0.000 0.457 875 E N 0.000 120.209 120.200 0.015 0.000 2.725 875 E HA 0.000 4.352 4.350 0.004 0.000 0.291 875 E CA 0.000 56.408 56.400 0.013 0.000 0.976 875 E CB 0.000 29.708 29.700 0.013 0.000 0.812 875 E HN 0.000 nan 8.360 nan 0.000 0.440