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 3c0y_1_A DATA FIRST_RESID 515 DATA SEQUENCE TLPFTTGLIY DSVMLKHQCS CGDNSRHPEH AGRIQSIWSR LQERGLRSQC DATA SEQUENCE ECLRGRKASL EELQSVHSER HVLLYGTNPL SRLKLDNGKL AGLLAQRMFV DATA SEQUENCE MLPCGGVGVD TDTIWNELHS SNAARWAAGS VTDLAFKVAS RELKNGFAVV DATA SEQUENCE RPPGHHADHS TAMGFCFFNS VAIACRQLQQ QSKASKILIV DWDVHHGNGT DATA SEQUENCE QQTFYQDPSV LYISLHRHDD GNFFPGSGAV DEVGAGSGEG FNVNVAWAGG DATA SEQUENCE LDPPMGDPEY LAAFRIVVMP IAREFSPDLV LVSAGFDAAE GHPAPLGGYH DATA SEQUENCE VSAKCFGYMT QQLMNLAGGA VVLALEGGHD LTAICDASEA CVAALLGNRV DATA SEQUENCE DPLSEEGWKQ KPNLNAIRSL EAVIRVHSKY WGCMQR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 515 T C 0.000 174.686 174.700 -0.023 0.000 1.109 515 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 515 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 516 L N 4.951 126.170 121.223 -0.006 0.000 2.615 516 L HA 0.236 4.577 4.340 0.003 0.000 0.284 516 L C -1.806 175.035 176.870 -0.048 0.000 1.237 516 L CA -0.573 54.264 54.840 -0.005 0.000 0.905 516 L CB -0.085 41.991 42.059 0.029 0.000 1.149 516 L HN 0.324 nan 8.230 nan 0.000 0.499 517 P HA 0.107 nan 4.420 nan 0.000 0.274 517 P C 0.058 177.228 177.300 -0.217 0.000 1.246 517 P CA -0.437 62.455 63.100 -0.346 0.000 0.795 517 P CB 0.262 31.642 31.700 -0.534 0.000 1.006 518 F N -1.420 118.555 119.950 0.042 0.000 3.056 518 F HA -0.226 4.302 4.527 0.002 0.000 0.266 518 F C 1.257 177.091 175.800 0.058 0.000 0.957 518 F CA 1.051 59.082 58.000 0.051 0.000 0.894 518 F CB -2.833 36.197 39.000 0.050 0.000 0.832 518 F HN 0.330 nan 8.300 nan 0.000 0.745 519 T N -5.149 109.483 114.554 0.130 0.000 3.107 519 T HA 0.117 4.469 4.350 0.003 0.000 0.249 519 T C 0.681 175.453 174.700 0.120 0.000 1.096 519 T CA 0.592 62.764 62.100 0.119 0.000 1.012 519 T CB 0.317 69.234 68.868 0.081 0.000 0.977 519 T HN 0.229 nan 8.240 nan 0.000 0.527 520 T N 2.145 116.777 114.554 0.129 0.000 2.758 520 T HA 0.620 4.972 4.350 0.003 0.000 0.285 520 T C 0.329 175.135 174.700 0.177 0.000 0.981 520 T CA -0.599 61.586 62.100 0.141 0.000 0.965 520 T CB 1.276 70.216 68.868 0.120 0.000 0.927 520 T HN 0.421 nan 8.240 nan 0.000 0.448 521 G N 2.678 111.589 108.800 0.186 0.000 2.389 521 G HA2 0.689 4.651 3.960 0.003 0.000 0.328 521 G HA3 0.689 4.651 3.960 0.003 0.000 0.328 521 G C -0.953 174.105 174.900 0.263 0.000 1.133 521 G CA -0.626 44.600 45.100 0.210 0.000 0.891 521 G HN 0.654 nan 8.290 nan 0.000 0.485 522 L N 1.765 123.174 121.223 0.310 0.000 2.334 522 L HA 0.516 4.858 4.340 0.003 0.000 0.276 522 L C -0.495 176.604 176.870 0.381 0.000 1.014 522 L CA -0.975 54.119 54.840 0.423 0.000 0.815 522 L CB 2.110 44.494 42.059 0.542 0.000 1.268 522 L HN 0.191 nan 8.230 nan 0.000 0.428 523 I N 3.068 123.835 120.570 0.328 0.000 2.418 523 I HA 0.406 4.578 4.170 0.003 0.000 0.287 523 I C -1.355 174.829 176.117 0.110 0.000 1.008 523 I CA -0.414 61.004 61.300 0.197 0.000 1.104 523 I CB 1.769 39.849 38.000 0.134 0.000 1.264 523 I HN 0.538 nan 8.210 nan 0.000 0.438 524 Y N 5.583 125.749 120.300 -0.224 0.000 2.521 524 Y HA 0.471 5.022 4.550 0.002 0.000 0.328 524 Y C -1.854 173.848 175.900 -0.330 0.000 1.151 524 Y CA -0.821 56.966 58.100 -0.521 0.000 1.054 524 Y CB 1.838 39.325 38.460 -1.621 0.000 1.338 524 Y HN 0.625 nan 8.280 nan 0.000 0.453 525 D N 1.123 120.975 120.400 -0.914 0.000 2.736 525 D HA 0.307 4.949 4.640 0.003 0.000 0.223 525 D C -0.119 175.576 176.300 -1.009 0.000 1.231 525 D CA 0.055 53.604 54.000 -0.750 0.000 0.818 525 D CB 1.947 42.475 40.800 -0.454 0.000 1.587 525 D HN 0.462 nan 8.370 nan 0.000 0.463 526 S N 0.701 116.011 115.700 -0.651 0.000 2.474 526 S HA -0.110 4.362 4.470 0.003 0.000 0.235 526 S C 1.937 176.228 174.600 -0.515 0.000 0.997 526 S CA 0.537 58.451 58.200 -0.478 0.000 0.949 526 S CB -0.229 62.836 63.200 -0.224 0.000 0.766 526 S HN 0.366 nan 8.310 nan 0.000 0.517 527 V N 2.260 121.747 119.914 -0.710 0.000 2.313 527 V HA -0.272 3.849 4.120 0.003 0.000 0.253 527 V C 2.531 178.311 176.094 -0.523 0.000 1.070 527 V CA 2.511 64.370 62.300 -0.736 0.000 1.057 527 V CB -0.739 30.311 31.823 -1.289 0.000 0.653 527 V HN 0.572 nan 8.190 nan 0.000 0.450 528 M N -1.144 118.138 119.600 -0.530 0.000 2.476 528 M HA -0.025 4.456 4.480 0.003 0.000 0.262 528 M C 1.832 178.012 176.300 -0.201 0.000 1.079 528 M CA 1.221 56.337 55.300 -0.307 0.000 1.104 528 M CB -0.201 32.229 32.600 -0.284 0.000 1.409 528 M HN 0.315 nan 8.290 nan 0.000 0.467 529 L N -0.323 120.753 121.223 -0.245 0.000 2.291 529 L HA -0.135 4.207 4.340 0.003 0.000 0.214 529 L C 2.109 178.894 176.870 -0.142 0.000 1.120 529 L CA 0.724 55.477 54.840 -0.146 0.000 0.799 529 L CB -0.652 41.328 42.059 -0.131 0.000 0.925 529 L HN 0.211 nan 8.230 nan 0.000 0.446 530 K N -0.438 119.829 120.400 -0.222 0.000 2.439 530 K HA -0.109 4.213 4.320 0.003 0.000 0.197 530 K C 0.402 176.933 176.600 -0.116 0.000 1.041 530 K CA 0.286 56.398 56.287 -0.293 0.000 0.970 530 K CB -0.397 31.737 32.500 -0.611 0.000 0.773 530 K HN 0.258 nan 8.250 nan 0.000 0.479 531 H N 2.499 121.475 119.070 -0.157 0.000 3.157 531 H HA 0.101 4.659 4.556 0.003 0.000 0.260 531 H C -0.899 174.380 175.328 -0.082 0.000 1.232 531 H CA 0.283 56.252 56.048 -0.132 0.000 1.488 531 H CB -0.254 29.439 29.762 -0.116 0.000 1.548 531 H HN 0.013 nan 8.280 nan 0.000 0.487 532 Q N 3.615 123.262 119.800 -0.256 0.000 2.309 532 Q HA 0.243 4.585 4.340 0.003 0.000 0.273 532 Q C -0.786 175.087 176.000 -0.212 0.000 1.040 532 Q CA -0.964 54.696 55.803 -0.240 0.000 0.834 532 Q CB 1.937 30.611 28.738 -0.106 0.000 1.345 532 Q HN 0.621 nan 8.270 nan 0.000 0.414 533 C N 1.453 120.599 119.300 -0.257 0.000 2.702 533 C HA 0.037 4.499 4.460 0.003 0.000 0.411 533 C C 1.973 176.921 174.990 -0.069 0.000 1.286 533 C CA 0.794 59.694 59.018 -0.197 0.000 1.979 533 C CB 0.055 27.589 27.740 -0.344 0.000 2.728 533 C HN 1.035 nan 8.230 nan 0.000 0.652 534 S N 2.127 117.805 115.700 -0.037 0.000 2.522 534 S HA -0.122 4.349 4.470 0.003 0.000 0.227 534 S C 1.715 176.329 174.600 0.022 0.000 0.986 534 S CA 0.932 59.125 58.200 -0.011 0.000 0.929 534 S CB -0.958 62.229 63.200 -0.022 0.000 0.769 534 S HN 1.060 nan 8.310 nan 0.000 0.529 535 C N 1.365 120.700 119.300 0.059 0.000 2.419 535 C HA 0.417 4.878 4.460 0.003 0.000 0.283 535 C C 2.074 177.103 174.990 0.066 0.000 1.373 535 C CA -0.237 58.829 59.018 0.081 0.000 1.781 535 C CB -1.960 25.865 27.740 0.142 0.000 1.886 535 C HN 1.010 nan 8.230 nan 0.000 0.520 536 G N 1.140 109.979 108.800 0.065 0.000 2.246 536 G HA2 -0.169 3.793 3.960 0.003 0.000 0.273 536 G HA3 -0.169 3.793 3.960 0.003 0.000 0.273 536 G C -0.467 174.458 174.900 0.043 0.000 1.055 536 G CA 0.792 45.917 45.100 0.042 0.000 0.851 536 G HN 0.840 nan 8.290 nan 0.000 0.500 537 D N -0.696 119.751 120.400 0.079 0.000 2.358 537 D HA 0.378 5.020 4.640 0.003 0.000 0.253 537 D C 1.125 177.445 176.300 0.034 0.000 1.288 537 D CA -0.826 53.192 54.000 0.030 0.000 0.950 537 D CB 0.169 40.966 40.800 -0.004 0.000 1.197 537 D HN -0.083 nan 8.370 nan 0.000 0.550 538 N N 0.693 119.385 118.700 -0.014 0.000 2.519 538 N HA -0.142 4.599 4.740 0.003 0.000 0.186 538 N C 1.679 177.139 175.510 -0.083 0.000 1.062 538 N CA 0.950 53.960 53.050 -0.066 0.000 0.910 538 N CB 0.082 38.404 38.487 -0.274 0.000 0.958 538 N HN 0.496 nan 8.380 nan 0.000 0.445 539 S N 0.646 116.295 115.700 -0.085 0.000 2.461 539 S HA -0.067 4.405 4.470 0.003 0.000 0.228 539 S C 1.456 175.999 174.600 -0.095 0.000 1.005 539 S CA 0.177 58.335 58.200 -0.071 0.000 0.942 539 S CB -0.038 63.129 63.200 -0.056 0.000 0.776 539 S HN 0.479 nan 8.310 nan 0.000 0.514 540 R N 0.118 120.487 120.500 -0.217 0.000 2.427 540 R HA 0.287 4.629 4.340 0.003 0.000 0.262 540 R C -0.505 175.560 176.300 -0.391 0.000 0.943 540 R CA -0.265 55.643 56.100 -0.320 0.000 1.081 540 R CB -0.186 29.880 30.300 -0.389 0.000 1.166 540 R HN 0.394 nan 8.270 nan 0.000 0.534 541 H N 1.335 120.419 119.070 0.023 0.000 2.538 541 H HA 0.204 4.761 4.556 0.003 0.000 0.239 541 H C -2.046 173.285 175.328 0.004 0.000 1.401 541 H CA -2.184 53.877 56.048 0.023 0.000 1.499 541 H CB 1.617 31.394 29.762 0.025 0.000 1.624 541 H HN 0.009 nan 8.280 nan 0.000 0.524 542 P HA -0.120 nan 4.420 nan 0.000 0.220 542 P C 0.797 178.022 177.300 -0.125 0.000 1.148 542 P CA 0.810 63.880 63.100 -0.050 0.000 0.803 542 P CB 0.866 32.302 31.700 -0.441 0.000 0.782 543 E N 1.472 121.421 120.200 -0.418 0.000 1.972 543 E HA 0.024 4.375 4.350 0.003 0.000 0.292 543 E C -0.273 176.260 176.600 -0.113 0.000 1.193 543 E CA -0.306 55.879 56.400 -0.359 0.000 1.228 543 E CB -0.954 28.405 29.700 -0.569 0.000 1.167 543 E HN 0.473 nan 8.360 nan 0.000 0.479 544 H N -1.501 117.542 119.070 -0.046 0.000 2.567 544 H HA 0.625 5.183 4.556 0.003 0.000 0.345 544 H C 1.032 176.371 175.328 0.018 0.000 1.169 544 H CA -0.216 55.822 56.048 -0.016 0.000 1.227 544 H CB 1.350 31.123 29.762 0.018 0.000 1.607 544 H HN 0.018 nan 8.280 nan 0.000 0.534 545 A N 1.968 124.835 122.820 0.078 0.000 2.032 545 A HA -0.165 4.156 4.320 0.003 0.000 0.221 545 A C 2.376 180.018 177.584 0.096 0.000 1.165 545 A CA 1.881 53.953 52.037 0.058 0.000 0.645 545 A CB -1.674 17.357 19.000 0.052 0.000 0.807 545 A HN 0.976 nan 8.150 nan 0.000 0.453 546 G N -0.357 108.612 108.800 0.282 0.000 2.450 546 G HA2 -0.252 3.709 3.960 0.003 0.000 0.220 546 G HA3 -0.252 3.709 3.960 0.003 0.000 0.220 546 G C 1.673 176.618 174.900 0.074 0.000 1.130 546 G CA 0.924 46.197 45.100 0.287 0.000 0.760 546 G HN 0.651 nan 8.290 nan 0.000 0.557 547 R N 0.501 120.855 120.500 -0.243 0.000 2.112 547 R HA -0.156 4.185 4.340 0.003 0.000 0.242 547 R C 2.652 179.003 176.300 0.084 0.000 1.137 547 R CA 1.991 58.035 56.100 -0.093 0.000 0.944 547 R CB -0.711 29.503 30.300 -0.144 0.000 0.857 547 R HN 0.659 nan 8.270 nan 0.000 0.435 548 I N -1.995 118.645 120.570 0.117 0.000 2.716 548 I HA -0.073 4.099 4.170 0.003 0.000 0.259 548 I C 2.467 178.797 176.117 0.355 0.000 1.172 548 I CA 1.025 62.474 61.300 0.249 0.000 1.478 548 I CB -0.298 37.840 38.000 0.229 0.000 1.104 548 I HN 0.128 nan 8.210 nan 0.000 0.439 549 Q N 1.977 121.947 119.800 0.283 0.000 2.049 549 Q HA -0.168 4.173 4.340 0.003 0.000 0.198 549 Q C 2.467 178.592 176.000 0.209 0.000 0.971 549 Q CA 2.298 58.270 55.803 0.283 0.000 0.833 549 Q CB -0.003 28.866 28.738 0.218 0.000 0.896 549 Q HN 0.730 nan 8.270 nan 0.000 0.434 550 S N 0.120 115.921 115.700 0.167 0.000 2.399 550 S HA -0.157 4.315 4.470 0.003 0.000 0.231 550 S C 1.886 176.556 174.600 0.117 0.000 1.022 550 S CA 1.159 59.433 58.200 0.123 0.000 0.983 550 S CB -0.560 62.708 63.200 0.114 0.000 0.803 550 S HN 0.418 nan 8.310 nan 0.000 0.480 551 I N 0.174 120.845 120.570 0.167 0.000 2.252 551 I HA -0.106 4.066 4.170 0.003 0.000 0.245 551 I C 2.507 178.736 176.117 0.187 0.000 1.102 551 I CA 1.369 62.777 61.300 0.179 0.000 1.385 551 I CB -0.414 37.752 38.000 0.277 0.000 1.064 551 I HN 0.438 nan 8.210 nan 0.000 0.414 552 W N 1.886 123.134 121.300 -0.086 0.000 2.338 552 W HA -0.294 4.367 4.660 0.002 0.000 0.304 552 W C 2.684 179.090 176.519 -0.189 0.000 1.212 552 W CA 1.806 58.987 57.345 -0.274 0.000 1.264 552 W CB 0.043 29.058 29.460 -0.741 0.000 1.142 552 W HN 0.277 nan 8.180 nan 0.000 0.512 553 S N 0.156 115.800 115.700 -0.094 0.000 2.395 553 S HA -0.172 4.300 4.470 0.003 0.000 0.225 553 S C 1.599 176.103 174.600 -0.161 0.000 1.027 553 S CA 1.004 59.102 58.200 -0.169 0.000 0.965 553 S CB -0.624 62.546 63.200 -0.051 0.000 0.812 553 S HN 0.149 nan 8.310 nan 0.000 0.482 554 R N 1.813 122.256 120.500 -0.096 0.000 2.117 554 R HA 0.043 4.384 4.340 0.003 0.000 0.243 554 R C 1.984 178.194 176.300 -0.150 0.000 1.143 554 R CA 1.391 57.434 56.100 -0.095 0.000 0.968 554 R CB -1.194 29.072 30.300 -0.057 0.000 0.863 554 R HN 0.523 nan 8.270 nan 0.000 0.444 555 L N -0.114 120.980 121.223 -0.216 0.000 2.275 555 L HA -0.155 4.187 4.340 0.003 0.000 0.215 555 L C 2.489 179.177 176.870 -0.303 0.000 1.119 555 L CA 1.039 55.711 54.840 -0.280 0.000 0.790 555 L CB -0.340 41.492 42.059 -0.380 0.000 0.919 555 L HN 0.329 nan 8.230 nan 0.000 0.443 556 Q N 0.065 119.672 119.800 -0.322 0.000 2.084 556 Q HA -0.106 4.235 4.340 0.003 0.000 0.194 556 Q C 1.938 177.840 176.000 -0.163 0.000 0.969 556 Q CA 0.977 56.622 55.803 -0.263 0.000 0.829 556 Q CB 0.030 28.596 28.738 -0.286 0.000 0.904 556 Q HN 0.517 nan 8.270 nan 0.000 0.464 557 E N 0.370 120.488 120.200 -0.137 0.000 2.339 557 E HA -0.198 4.154 4.350 0.003 0.000 0.201 557 E C 1.418 177.967 176.600 -0.086 0.000 1.015 557 E CA 0.701 57.044 56.400 -0.095 0.000 0.841 557 E CB 0.086 29.738 29.700 -0.080 0.000 0.754 557 E HN 0.082 nan 8.360 nan 0.000 0.508 558 R N -0.978 119.461 120.500 -0.102 0.000 2.404 558 R HA 0.133 4.475 4.340 0.003 0.000 0.237 558 R C 1.082 177.332 176.300 -0.084 0.000 0.907 558 R CA 0.663 56.710 56.100 -0.087 0.000 1.063 558 R CB 1.147 31.394 30.300 -0.090 0.000 1.134 558 R HN 0.247 nan 8.270 nan 0.000 0.529 559 G N 1.558 110.300 108.800 -0.096 0.000 2.142 559 G HA2 -0.221 3.741 3.960 0.003 0.000 0.225 559 G HA3 -0.221 3.741 3.960 0.003 0.000 0.225 559 G C 0.580 175.433 174.900 -0.079 0.000 1.015 559 G CA 0.229 45.281 45.100 -0.080 0.000 0.716 559 G HN 0.282 nan 8.290 nan 0.000 0.508 560 L N -1.225 119.935 121.223 -0.105 0.000 2.425 560 L HA 0.276 4.617 4.340 0.003 0.000 0.215 560 L C 2.922 179.743 176.870 -0.081 0.000 1.065 560 L CA 0.220 55.007 54.840 -0.089 0.000 0.842 560 L CB -0.350 41.648 42.059 -0.102 0.000 1.033 560 L HN 0.150 nan 8.230 nan 0.000 0.474 561 R N 0.698 121.110 120.500 -0.146 0.000 2.091 561 R HA -0.163 4.178 4.340 0.003 0.000 0.238 561 R C 2.581 178.868 176.300 -0.021 0.000 1.136 561 R CA 1.847 57.859 56.100 -0.148 0.000 0.959 561 R CB -0.424 29.680 30.300 -0.326 0.000 0.856 561 R HN 0.443 nan 8.270 nan 0.000 0.437 562 S N 0.669 116.360 115.700 -0.015 0.000 2.442 562 S HA -0.158 4.314 4.470 0.003 0.000 0.236 562 S C 1.632 176.315 174.600 0.139 0.000 1.007 562 S CA 0.949 59.185 58.200 0.059 0.000 0.965 562 S CB -0.051 63.168 63.200 0.032 0.000 0.773 562 S HN 0.396 nan 8.310 nan 0.000 0.504 563 Q N -0.238 119.604 119.800 0.070 0.000 2.425 563 Q HA 0.214 4.555 4.340 0.003 0.000 0.204 563 Q C 0.015 176.076 176.000 0.103 0.000 0.933 563 Q CA 0.036 55.855 55.803 0.027 0.000 0.939 563 Q CB 0.064 28.782 28.738 -0.034 0.000 1.044 563 Q HN 0.568 nan 8.270 nan 0.000 0.513 564 C N 1.093 120.506 119.300 0.188 0.000 2.435 564 C HA 0.315 4.777 4.460 0.003 0.000 0.333 564 C C 0.391 175.562 174.990 0.301 0.000 1.202 564 C CA -1.132 58.023 59.018 0.230 0.000 1.830 564 C CB 1.305 29.151 27.740 0.177 0.000 2.326 564 C HN 0.348 nan 8.230 nan 0.000 0.507 565 E N 1.127 121.500 120.200 0.287 0.000 2.059 565 E HA 0.163 4.515 4.350 0.003 0.000 0.262 565 E C -0.492 176.229 176.600 0.202 0.000 1.230 565 E CA -0.014 56.508 56.400 0.202 0.000 0.951 565 E CB -0.311 29.496 29.700 0.177 0.000 1.038 565 E HN 0.665 nan 8.360 nan 0.000 0.425 566 C N 5.581 125.003 119.300 0.204 0.000 2.585 566 C HA 0.401 4.863 4.460 0.003 0.000 0.406 566 C C 0.039 175.163 174.990 0.224 0.000 1.312 566 C CA -0.670 58.511 59.018 0.271 0.000 1.924 566 C CB -1.091 26.847 27.740 0.330 0.000 2.578 566 C HN 0.665 nan 8.230 nan 0.000 0.580 567 L N 3.283 124.649 121.223 0.238 0.000 2.354 567 L HA 0.556 4.898 4.340 0.003 0.000 0.264 567 L C 1.215 178.201 176.870 0.192 0.000 1.008 567 L CA -0.480 54.468 54.840 0.181 0.000 0.819 567 L CB 1.094 43.239 42.059 0.144 0.000 1.339 567 L HN 0.588 nan 8.230 nan 0.000 0.420 568 R N 1.038 121.649 120.500 0.185 0.000 2.173 568 R HA 0.286 4.628 4.340 0.003 0.000 0.208 568 R C 0.706 177.221 176.300 0.358 0.000 1.035 568 R CA 0.562 56.810 56.100 0.246 0.000 1.004 568 R CB 0.320 30.784 30.300 0.272 0.000 0.917 568 R HN 0.959 nan 8.270 nan 0.000 0.462 569 G N 1.682 110.581 108.800 0.165 0.000 2.632 569 G HA2 -0.305 3.657 3.960 0.003 0.000 0.224 569 G HA3 -0.305 3.657 3.960 0.003 0.000 0.224 569 G C -0.750 173.880 174.900 -0.449 0.000 1.341 569 G CA -0.065 44.980 45.100 -0.092 0.000 0.880 569 G HN 0.458 nan 8.290 nan 0.000 0.566 570 R N -1.706 118.105 120.500 -1.149 0.000 2.741 570 R HA 0.687 5.029 4.340 0.003 0.000 0.274 570 R C -0.801 174.654 176.300 -1.409 0.000 1.029 570 R CA -1.139 54.117 56.100 -1.407 0.000 0.880 570 R CB 0.831 30.785 30.300 -0.577 0.000 1.264 570 R HN 0.557 nan 8.270 nan 0.000 0.465 571 K N 0.663 120.549 120.400 -0.858 0.000 2.298 571 K HA 0.404 4.726 4.320 0.003 0.000 0.280 571 K C -0.099 176.357 176.600 -0.240 0.000 1.032 571 K CA -0.059 56.023 56.287 -0.341 0.000 0.958 571 K CB 1.469 33.923 32.500 -0.077 0.000 0.978 571 K HN 0.622 nan 8.250 nan 0.000 0.472 572 A N 2.180 124.900 122.820 -0.166 0.000 2.407 572 A HA 0.154 4.476 4.320 0.003 0.000 0.248 572 A C 0.319 177.831 177.584 -0.120 0.000 1.082 572 A CA -0.329 51.627 52.037 -0.135 0.000 0.785 572 A CB 0.214 19.137 19.000 -0.128 0.000 1.020 572 A HN 0.783 nan 8.150 nan 0.000 0.489 573 S N 1.093 116.732 115.700 -0.101 0.000 2.645 573 S HA 0.351 4.823 4.470 0.003 0.000 0.266 573 S C 0.803 175.345 174.600 -0.096 0.000 1.258 573 S CA -0.601 57.550 58.200 -0.082 0.000 0.990 573 S CB 0.444 63.605 63.200 -0.065 0.000 0.967 573 S HN 0.476 nan 8.310 nan 0.000 0.556 574 L N 0.932 122.109 121.223 -0.077 0.000 2.141 574 L HA 0.048 4.390 4.340 0.003 0.000 0.209 574 L C 2.674 179.509 176.870 -0.059 0.000 1.094 574 L CA 1.644 56.436 54.840 -0.080 0.000 0.763 574 L CB -1.448 40.584 42.059 -0.046 0.000 0.908 574 L HN 0.955 nan 8.230 nan 0.000 0.437 575 E N -0.318 119.856 120.200 -0.042 0.000 2.077 575 E HA -0.234 4.118 4.350 0.003 0.000 0.193 575 E C 1.942 178.531 176.600 -0.019 0.000 0.989 575 E CA 1.263 57.649 56.400 -0.024 0.000 0.800 575 E CB 0.132 29.820 29.700 -0.020 0.000 0.746 575 E HN 0.558 nan 8.360 nan 0.000 0.452 576 E N 0.396 120.578 120.200 -0.030 0.000 2.058 576 E HA -0.207 4.144 4.350 0.003 0.000 0.194 576 E C 2.316 178.903 176.600 -0.022 0.000 0.997 576 E CA 1.158 57.549 56.400 -0.014 0.000 0.801 576 E CB -0.122 29.566 29.700 -0.022 0.000 0.746 576 E HN 0.304 nan 8.360 nan 0.000 0.450 577 L N 0.824 122.000 121.223 -0.078 0.000 2.042 577 L HA -0.257 4.085 4.340 0.003 0.000 0.210 577 L C 2.425 179.320 176.870 0.041 0.000 1.076 577 L CA 1.310 56.100 54.840 -0.082 0.000 0.749 577 L CB -0.455 41.403 42.059 -0.335 0.000 0.893 577 L HN 0.164 nan 8.230 nan 0.000 0.432 578 Q N -0.321 119.488 119.800 0.015 0.000 2.488 578 Q HA -0.107 4.235 4.340 0.003 0.000 0.211 578 Q C 2.232 178.249 176.000 0.029 0.000 0.967 578 Q CA 1.180 57.005 55.803 0.037 0.000 0.926 578 Q CB -0.024 28.730 28.738 0.026 0.000 0.992 578 Q HN 0.631 nan 8.270 nan 0.000 0.506 579 S N -1.253 114.457 115.700 0.016 0.000 2.474 579 S HA -0.046 4.425 4.470 0.003 0.000 0.235 579 S C 1.642 176.225 174.600 -0.028 0.000 0.997 579 S CA 0.689 58.896 58.200 0.011 0.000 0.949 579 S CB 0.218 63.434 63.200 0.026 0.000 0.766 579 S HN 0.144 nan 8.310 nan 0.000 0.517 580 V N 0.006 119.874 119.914 -0.077 0.000 3.250 580 V HA 0.254 4.376 4.120 0.003 0.000 0.240 580 V C 0.347 176.272 176.094 -0.283 0.000 1.275 580 V CA 0.119 62.269 62.300 -0.250 0.000 1.206 580 V CB -0.013 31.555 31.823 -0.425 0.000 0.976 580 V HN 0.504 nan 8.190 nan 0.000 0.467 581 H N 0.673 119.738 119.070 -0.009 0.000 2.567 581 H HA 0.529 5.086 4.556 0.002 0.000 0.345 581 H C 0.193 175.342 175.328 -0.300 0.000 1.169 581 H CA 0.172 56.115 56.048 -0.174 0.000 1.227 581 H CB 1.771 31.588 29.762 0.093 0.000 1.607 581 H HN 0.364 nan 8.280 nan 0.000 0.534 582 S N 0.193 115.588 115.700 -0.508 0.000 2.584 582 S HA -0.054 4.418 4.470 0.003 0.000 0.270 582 S C 1.291 175.885 174.600 -0.009 0.000 1.346 582 S CA -0.405 57.614 58.200 -0.302 0.000 1.018 582 S CB 1.241 64.272 63.200 -0.282 0.000 0.899 582 S HN 0.830 nan 8.310 nan 0.000 0.542 583 E N 1.471 121.682 120.200 0.019 0.000 2.118 583 E HA -0.242 4.110 4.350 0.003 0.000 0.195 583 E C 2.308 178.930 176.600 0.036 0.000 0.992 583 E CA 1.341 57.762 56.400 0.034 0.000 0.804 583 E CB -0.128 29.587 29.700 0.025 0.000 0.741 583 E HN 0.765 nan 8.360 nan 0.000 0.458 584 R N 0.013 120.531 120.500 0.030 0.000 2.092 584 R HA -0.184 4.157 4.340 0.003 0.000 0.231 584 R C 2.037 178.350 176.300 0.022 0.000 1.119 584 R CA 1.920 58.026 56.100 0.011 0.000 0.970 584 R CB -1.169 29.132 30.300 0.001 0.000 0.864 584 R HN 0.323 nan 8.270 nan 0.000 0.440 585 H N 1.150 120.215 119.070 -0.008 0.000 2.321 585 H HA -0.024 4.534 4.556 0.002 0.000 0.300 585 H C 2.063 177.499 175.328 0.179 0.000 1.087 585 H CA 2.358 58.455 56.048 0.081 0.000 1.319 585 H CB 0.061 29.903 29.762 0.133 0.000 1.379 585 H HN 0.005 nan 8.280 nan 0.000 0.501 586 V N 0.554 120.628 119.914 0.267 0.000 2.255 586 V HA -0.274 3.847 4.120 0.003 0.000 0.247 586 V C 2.664 178.811 176.094 0.089 0.000 1.051 586 V CA 2.001 64.422 62.300 0.201 0.000 1.018 586 V CB -0.686 31.194 31.823 0.095 0.000 0.641 586 V HN 0.406 nan 8.190 nan 0.000 0.445 587 L N -0.820 120.412 121.223 0.015 0.000 2.083 587 L HA -0.194 4.148 4.340 0.003 0.000 0.209 587 L C 2.457 179.262 176.870 -0.108 0.000 1.083 587 L CA 1.128 55.950 54.840 -0.031 0.000 0.752 587 L CB -0.641 41.396 42.059 -0.037 0.000 0.899 587 L HN 0.346 nan 8.230 nan 0.000 0.433 588 L N -0.765 120.311 121.223 -0.245 0.000 1.989 588 L HA -0.241 4.100 4.340 0.003 0.000 0.211 588 L C 2.028 178.517 176.870 -0.634 0.000 1.071 588 L CA 2.125 56.631 54.840 -0.557 0.000 0.749 588 L CB -0.580 40.947 42.059 -0.886 0.000 0.890 588 L HN 0.167 nan 8.230 nan 0.000 0.431 589 Y N -1.620 118.575 120.300 -0.174 0.000 2.462 589 Y HA 0.369 4.920 4.550 0.002 0.000 0.253 589 Y C 2.217 178.300 175.900 0.305 0.000 1.095 589 Y CA 0.309 58.318 58.100 -0.153 0.000 1.283 589 Y CB -0.407 37.701 38.460 -0.588 0.000 1.138 589 Y HN 0.158 nan 8.280 nan 0.000 0.522 590 G N -0.435 108.623 108.800 0.430 0.000 2.939 590 G HA2 0.096 4.057 3.960 0.003 0.000 0.210 590 G HA3 0.096 4.057 3.960 0.003 0.000 0.210 590 G C 0.576 175.568 174.900 0.152 0.000 1.160 590 G CA 0.665 45.945 45.100 0.301 0.000 0.770 590 G HN 0.285 nan 8.290 nan 0.000 0.543 591 T N -1.965 112.661 114.554 0.120 0.000 2.930 591 T HA 0.623 4.974 4.350 0.003 0.000 0.290 591 T C -1.027 173.726 174.700 0.088 0.000 1.052 591 T CA -1.010 61.133 62.100 0.073 0.000 1.017 591 T CB 2.591 71.476 68.868 0.029 0.000 1.137 591 T HN -0.136 nan 8.240 nan 0.000 0.511 592 N N 2.320 121.052 118.700 0.054 0.000 2.321 592 N HA 0.518 5.259 4.740 0.003 0.000 0.299 592 N C -2.887 172.634 175.510 0.019 0.000 1.048 592 N CA -1.670 51.406 53.050 0.044 0.000 0.836 592 N CB 2.017 40.515 38.487 0.017 0.000 1.269 592 N HN 0.525 nan 8.380 nan 0.000 0.486 593 P HA 0.273 nan 4.420 nan 0.000 0.287 593 P C -0.937 176.358 177.300 -0.008 0.000 1.307 593 P CA -0.320 62.782 63.100 0.002 0.000 0.777 593 P CB 0.343 32.045 31.700 0.003 0.000 0.883 594 L N 1.030 122.247 121.223 -0.010 0.000 2.325 594 L HA 0.577 4.919 4.340 0.003 0.000 0.281 594 L C 0.550 177.417 176.870 -0.004 0.000 1.004 594 L CA -0.815 54.022 54.840 -0.006 0.000 0.823 594 L CB 1.557 43.612 42.059 -0.006 0.000 1.236 594 L HN 0.144 nan 8.230 nan 0.000 0.415 595 S N 0.978 116.678 115.700 -0.001 0.000 2.593 595 S HA 0.355 4.827 4.470 0.003 0.000 0.269 595 S C 1.415 176.015 174.600 -0.000 0.000 1.334 595 S CA 0.229 58.429 58.200 0.002 0.000 1.015 595 S CB 1.026 64.229 63.200 0.005 0.000 0.912 595 S HN 0.847 nan 8.310 nan 0.000 0.541 596 R N 2.582 123.082 120.500 0.000 0.000 2.366 596 R HA 0.235 4.576 4.340 0.003 0.000 0.201 596 R C 0.596 176.895 176.300 -0.001 0.000 1.057 596 R CA 0.559 56.658 56.100 -0.000 0.000 1.086 596 R CB -1.455 nan 30.300 nan 0.000 0.914 596 R HN 0.632 nan 8.270 nan 0.000 0.476 597 L N 1.076 122.299 121.223 -0.000 0.000 2.380 597 L HA 0.362 4.704 4.340 0.003 0.000 0.273 597 L C 0.856 177.724 176.870 -0.003 0.000 1.138 597 L CA -0.119 54.720 54.840 -0.001 0.000 0.832 597 L CB 1.262 43.321 42.059 -0.000 0.000 1.124 597 L HN 0.400 nan 8.230 nan 0.000 0.454 598 K N 6.875 127.272 120.400 -0.004 0.000 2.206 598 K HA 0.490 4.811 4.320 0.003 0.000 0.268 598 K C -0.854 175.743 176.600 -0.005 0.000 1.111 598 K CA -0.107 56.177 56.287 -0.005 0.000 0.955 598 K CB -0.429 32.068 32.500 -0.005 0.000 1.406 598 K HN 0.543 nan 8.250 nan 0.000 0.427 599 L N 2.370 123.590 121.223 -0.005 0.000 2.334 599 L HA 0.395 4.736 4.340 0.003 0.000 0.276 599 L C 0.167 177.033 176.870 -0.006 0.000 1.014 599 L CA -1.344 53.492 54.840 -0.006 0.000 0.815 599 L CB 1.986 44.041 42.059 -0.007 0.000 1.268 599 L HN 0.891 nan 8.230 nan 0.000 0.428 600 D N 0.408 120.804 120.400 -0.006 0.000 2.357 600 D HA -0.009 4.633 4.640 0.003 0.000 0.242 600 D C 0.564 176.861 176.300 -0.006 0.000 1.153 600 D CA -0.368 53.628 54.000 -0.006 0.000 0.918 600 D CB 0.631 41.428 40.800 -0.005 0.000 1.181 600 D HN 0.284 nan 8.370 nan 0.000 0.435 601 N N 0.748 119.445 118.700 -0.006 0.000 2.223 601 N HA -0.054 4.688 4.740 0.003 0.000 0.185 601 N C 1.972 177.477 175.510 -0.007 0.000 1.016 601 N CA 1.303 54.349 53.050 -0.006 0.000 0.863 601 N CB -0.537 37.947 38.487 -0.005 0.000 0.983 601 N HN 0.716 nan 8.380 nan 0.000 0.429 602 G N 1.684 110.480 108.800 -0.007 0.000 2.418 602 G HA2 -0.237 3.724 3.960 0.003 0.000 0.217 602 G HA3 -0.237 3.724 3.960 0.003 0.000 0.217 602 G C 1.576 176.471 174.900 -0.009 0.000 1.158 602 G CA 0.676 45.771 45.100 -0.007 0.000 0.771 602 G HN 0.232 nan 8.290 nan 0.000 0.545 603 K N 0.535 120.929 120.400 -0.010 0.000 2.032 603 K HA 0.024 4.346 4.320 0.003 0.000 0.209 603 K C 2.509 179.099 176.600 -0.016 0.000 1.048 603 K CA 0.604 56.883 56.287 -0.013 0.000 0.927 603 K CB -0.879 31.614 32.500 -0.012 0.000 0.712 603 K HN 0.349 nan 8.250 nan 0.000 0.441 604 L N 0.722 121.937 121.223 -0.013 0.000 2.042 604 L HA -0.185 4.157 4.340 0.003 0.000 0.210 604 L C 2.632 179.494 176.870 -0.015 0.000 1.076 604 L CA 1.360 56.191 54.840 -0.014 0.000 0.749 604 L CB -0.717 41.336 42.059 -0.010 0.000 0.893 604 L HN 0.154 nan 8.230 nan 0.000 0.432 605 A N 0.195 123.007 122.820 -0.013 0.000 1.933 605 A HA -0.124 4.197 4.320 0.003 0.000 0.218 605 A C 2.379 179.953 177.584 -0.016 0.000 1.175 605 A CA 1.706 53.735 52.037 -0.013 0.000 0.628 605 A CB -1.109 17.884 19.000 -0.010 0.000 0.814 605 A HN 0.465 nan 8.150 nan 0.000 0.444 606 G N -0.215 108.574 108.800 -0.019 0.000 2.402 606 G HA2 -0.121 3.841 3.960 0.003 0.000 0.216 606 G HA3 -0.121 3.841 3.960 0.003 0.000 0.216 606 G C 1.450 176.330 174.900 -0.034 0.000 1.162 606 G CA 0.917 46.002 45.100 -0.024 0.000 0.777 606 G HN 0.442 nan 8.290 nan 0.000 0.539 607 L N 0.068 121.269 121.223 -0.037 0.000 2.362 607 L HA 0.107 4.449 4.340 0.003 0.000 0.219 607 L C 2.584 179.434 176.870 -0.034 0.000 1.134 607 L CA 0.112 54.924 54.840 -0.048 0.000 0.807 607 L CB -0.179 41.851 42.059 -0.048 0.000 0.927 607 L HN 0.198 nan 8.230 nan 0.000 0.447 608 L N -0.740 120.469 121.223 -0.023 0.000 2.209 608 L HA -0.024 4.318 4.340 0.003 0.000 0.207 608 L C 2.778 179.639 176.870 -0.015 0.000 1.094 608 L CA 0.639 55.470 54.840 -0.014 0.000 0.790 608 L CB -0.524 41.529 42.059 -0.010 0.000 0.932 608 L HN 0.193 nan 8.230 nan 0.000 0.447 609 A N -0.328 122.480 122.820 -0.020 0.000 2.070 609 A HA -0.156 4.165 4.320 0.003 0.000 0.220 609 A C 1.307 178.876 177.584 -0.026 0.000 1.159 609 A CA 0.799 52.824 52.037 -0.022 0.000 0.656 609 A CB -0.383 18.604 19.000 -0.022 0.000 0.800 609 A HN 0.499 nan 8.150 nan 0.000 0.453 610 Q N 0.108 119.888 119.800 -0.032 0.000 2.844 610 Q HA 0.323 4.664 4.340 0.003 0.000 0.235 610 Q C 0.373 176.365 176.000 -0.013 0.000 1.336 610 Q CA 0.013 55.794 55.803 -0.036 0.000 1.026 610 Q CB -0.411 28.290 28.738 -0.063 0.000 1.513 610 Q HN 0.479 nan 8.270 nan 0.000 0.577 611 R N 2.429 122.922 120.500 -0.011 0.000 4.464 611 R HA 0.128 4.469 4.340 0.003 0.000 0.229 611 R C 0.784 177.071 176.300 -0.021 0.000 1.916 611 R CA 0.269 56.371 56.100 0.003 0.000 1.601 611 R CB -0.915 nan 30.300 nan 0.000 1.315 611 R HN 0.608 nan 8.270 nan 0.000 0.725 612 M N 0.496 120.100 119.600 0.006 0.000 2.111 612 M HA 0.145 4.627 4.480 0.003 0.000 0.257 612 M C 0.974 177.206 176.300 -0.113 0.000 1.096 612 M CA 1.186 56.468 55.300 -0.028 0.000 1.117 612 M CB -0.363 32.236 32.600 -0.002 0.000 1.265 612 M HN 0.724 nan 8.290 nan 0.000 0.427 613 F N 0.425 120.356 119.950 -0.031 0.000 2.613 613 F HA 0.023 4.551 4.527 0.003 0.000 0.309 613 F C -0.382 175.418 175.800 0.001 0.000 1.056 613 F CA -0.745 57.245 58.000 -0.018 0.000 1.286 613 F CB -0.502 38.501 39.000 0.006 0.000 0.976 613 F HN -0.137 nan 8.300 nan 0.000 0.646 614 V N 4.639 124.687 119.914 0.222 0.000 2.383 614 V HA 0.206 4.327 4.120 0.003 0.000 0.275 614 V C 0.171 176.441 176.094 0.294 0.000 1.036 614 V CA -0.744 61.639 62.300 0.139 0.000 0.889 614 V CB 1.112 32.991 31.823 0.093 0.000 0.985 614 V HN 0.866 nan 8.190 nan 0.000 0.459 615 M N 7.222 126.934 119.600 0.187 0.000 2.188 615 M HA 0.383 4.865 4.480 0.003 0.000 0.354 615 M C -0.701 175.684 176.300 0.141 0.000 1.342 615 M CA 0.483 55.910 55.300 0.213 0.000 1.117 615 M CB 0.263 32.942 32.600 0.132 0.000 1.670 615 M HN 0.451 nan 8.290 nan 0.000 0.466 616 L N 7.704 129.018 121.223 0.152 0.000 2.421 616 L HA 0.371 4.712 4.340 0.003 0.000 0.263 616 L C -1.423 175.507 176.870 0.099 0.000 1.122 616 L CA -1.825 53.090 54.840 0.125 0.000 0.804 616 L CB 0.477 42.631 42.059 0.158 0.000 1.150 616 L HN 0.592 nan 8.230 nan 0.000 0.457 617 P HA -0.160 nan 4.420 nan 0.000 0.218 617 P C 1.283 178.618 177.300 0.058 0.000 1.146 617 P CA 1.140 64.272 63.100 0.054 0.000 0.813 617 P CB -0.024 31.698 31.700 0.037 0.000 0.778 618 C N -3.811 115.536 119.300 0.079 0.000 2.576 618 C HA 0.586 5.048 4.460 0.003 0.000 0.267 618 C C 1.969 177.011 174.990 0.086 0.000 1.364 618 C CA -0.065 59.000 59.018 0.079 0.000 1.723 618 C CB -1.406 26.401 27.740 0.110 0.000 1.778 618 C HN 0.420 nan 8.230 nan 0.000 0.572 619 G N 0.130 108.986 108.800 0.094 0.000 2.179 619 G HA2 0.016 3.978 3.960 0.003 0.000 0.260 619 G HA3 0.016 3.978 3.960 0.003 0.000 0.260 619 G C 0.452 175.414 174.900 0.103 0.000 0.977 619 G CA 0.252 45.409 45.100 0.096 0.000 0.641 619 G HN 1.198 nan 8.290 nan 0.000 0.533 620 G N -1.027 107.839 108.800 0.110 0.000 2.528 620 G HA2 0.635 4.596 3.960 0.003 0.000 0.289 620 G HA3 0.635 4.596 3.960 0.003 0.000 0.289 620 G C 0.160 175.132 174.900 0.120 0.000 1.192 620 G CA 0.089 45.241 45.100 0.087 0.000 0.921 620 G HN 0.856 nan 8.290 nan 0.000 0.512 621 V N -0.057 119.913 119.914 0.094 0.000 2.686 621 V HA 0.709 4.830 4.120 0.003 0.000 0.295 621 V C 0.994 177.222 176.094 0.224 0.000 1.057 621 V CA 0.505 62.897 62.300 0.154 0.000 1.012 621 V CB 1.155 32.989 31.823 0.018 0.000 1.006 621 V HN 1.072 nan 8.190 nan 0.000 0.477 622 G N 1.089 110.041 108.800 0.253 0.000 2.694 622 G HA2 0.494 4.455 3.960 0.003 0.000 0.290 622 G HA3 0.494 4.455 3.960 0.003 0.000 0.290 622 G C 0.281 175.302 174.900 0.202 0.000 1.386 622 G CA 0.203 45.447 45.100 0.240 0.000 0.872 622 G HN 0.737 nan 8.290 nan 0.000 0.475 623 V N -1.086 118.929 119.914 0.169 0.000 2.649 623 V HA 0.262 4.383 4.120 0.003 0.000 0.248 623 V C 0.498 176.608 176.094 0.027 0.000 1.054 623 V CA 2.405 64.755 62.300 0.083 0.000 1.073 623 V CB -0.680 31.165 31.823 0.036 0.000 0.699 623 V HN 0.894 nan 8.190 nan 0.000 0.463 624 D N -2.476 117.926 120.400 0.002 0.000 2.752 624 D HA 0.262 4.903 4.640 0.003 0.000 0.313 624 D C 0.907 177.200 176.300 -0.012 0.000 1.225 624 D CA 0.327 54.311 54.000 -0.027 0.000 0.976 624 D CB 0.717 41.465 40.800 -0.086 0.000 1.443 624 D HN 0.098 nan 8.370 nan 0.000 0.515 625 T N -2.785 111.752 114.554 -0.027 0.000 2.720 625 T HA -0.170 4.182 4.350 0.003 0.000 0.268 625 T C 0.809 175.521 174.700 0.021 0.000 1.037 625 T CA 1.651 63.754 62.100 0.005 0.000 1.144 625 T CB -0.457 68.404 68.868 -0.011 0.000 0.864 625 T HN 0.391 nan 8.240 nan 0.000 0.444 626 D N 1.088 121.434 120.400 -0.090 0.000 2.271 626 D HA 0.060 4.702 4.640 0.003 0.000 0.206 626 D C 0.422 176.711 176.300 -0.019 0.000 0.967 626 D CA 0.724 54.666 54.000 -0.096 0.000 0.867 626 D CB -0.107 40.365 40.800 -0.548 0.000 0.960 626 D HN 0.373 nan 8.370 nan 0.000 0.509 627 T N 2.773 117.257 114.554 -0.116 0.000 2.811 627 T HA 0.360 4.712 4.350 0.003 0.000 0.309 627 T C 0.531 175.339 174.700 0.180 0.000 1.005 627 T CA -0.558 61.519 62.100 -0.039 0.000 0.955 627 T CB 0.265 68.960 68.868 -0.289 0.000 0.970 627 T HN 0.029 nan 8.240 nan 0.000 0.496 628 I N -0.531 120.211 120.570 0.287 0.000 2.713 628 I HA 0.615 4.786 4.170 0.003 0.000 0.300 628 I C -0.508 175.937 176.117 0.547 0.000 1.009 628 I CA -1.019 60.433 61.300 0.254 0.000 1.305 628 I CB 0.960 38.922 38.000 -0.063 0.000 1.430 628 I HN 0.656 nan 8.210 nan 0.000 0.546 629 W N 5.808 127.199 121.300 0.151 0.000 2.554 629 W HA 0.374 5.035 4.660 0.002 0.000 0.324 629 W C -1.031 175.501 176.519 0.021 0.000 1.018 629 W CA -0.813 56.599 57.345 0.112 0.000 1.243 629 W CB 1.478 30.999 29.460 0.101 0.000 1.345 629 W HN 0.666 nan 8.180 nan 0.000 0.441 630 N N 3.636 122.072 118.700 -0.441 0.000 2.422 630 N HA 0.011 4.753 4.740 0.003 0.000 0.264 630 N C 0.646 175.722 175.510 -0.724 0.000 1.063 630 N CA 0.471 53.259 53.050 -0.437 0.000 0.959 630 N CB 1.213 39.545 38.487 -0.259 0.000 1.087 630 N HN 0.533 nan 8.380 nan 0.000 0.483 631 E N 2.863 122.813 120.200 -0.417 0.000 2.338 631 E HA -0.063 4.289 4.350 0.003 0.000 0.197 631 E C 1.159 177.571 176.600 -0.314 0.000 1.007 631 E CA 0.806 57.028 56.400 -0.296 0.000 0.849 631 E CB 0.380 30.008 29.700 -0.121 0.000 0.774 631 E HN 0.626 nan 8.360 nan 0.000 0.506 632 L N -0.496 120.467 121.223 -0.433 0.000 2.357 632 L HA 0.049 4.390 4.340 0.003 0.000 0.211 632 L C 1.736 178.279 176.870 -0.545 0.000 1.075 632 L CA 0.628 55.140 54.840 -0.547 0.000 0.830 632 L CB 0.069 41.588 42.059 -0.899 0.000 0.996 632 L HN 0.245 nan 8.230 nan 0.000 0.467 633 H N -2.262 116.630 119.070 -0.297 0.000 3.017 633 H HA 0.242 4.800 4.556 0.002 0.000 0.255 633 H C 2.248 177.354 175.328 -0.370 0.000 0.990 633 H CA 0.169 56.055 56.048 -0.271 0.000 1.205 633 H CB 0.650 30.290 29.762 -0.203 0.000 1.460 633 H HN 0.037 nan 8.280 nan 0.000 0.478 634 S N 0.500 115.869 115.700 -0.553 0.000 2.402 634 S HA -0.132 4.340 4.470 0.003 0.000 0.229 634 S C 2.277 176.437 174.600 -0.734 0.000 1.021 634 S CA 1.230 58.956 58.200 -0.789 0.000 0.974 634 S CB 0.077 62.462 63.200 -1.358 0.000 0.800 634 S HN 0.338 nan 8.310 nan 0.000 0.484 635 S N 1.879 117.240 115.700 -0.566 0.000 2.368 635 S HA -0.086 4.385 4.470 0.003 0.000 0.224 635 S C 1.620 176.229 174.600 0.016 0.000 1.029 635 S CA 1.294 59.464 58.200 -0.051 0.000 0.988 635 S CB -0.515 62.775 63.200 0.150 0.000 0.838 635 S HN 0.612 nan 8.310 nan 0.000 0.462 636 N N 1.039 119.722 118.700 -0.027 0.000 2.084 636 N HA -0.063 4.678 4.740 0.003 0.000 0.190 636 N C 2.083 177.646 175.510 0.089 0.000 1.030 636 N CA 1.094 54.180 53.050 0.060 0.000 0.849 636 N CB -0.337 38.174 38.487 0.039 0.000 1.012 636 N HN 0.482 nan 8.380 nan 0.000 0.423 637 A N 1.266 124.063 122.820 -0.038 0.000 1.902 637 A HA -0.021 4.301 4.320 0.003 0.000 0.217 637 A C 2.341 179.939 177.584 0.024 0.000 1.181 637 A CA 1.708 53.721 52.037 -0.041 0.000 0.623 637 A CB -0.808 18.116 19.000 -0.127 0.000 0.818 637 A HN 0.359 nan 8.150 nan 0.000 0.443 638 A N -0.244 122.546 122.820 -0.050 0.000 1.873 638 A HA -0.132 4.189 4.320 0.003 0.000 0.215 638 A C 2.239 180.002 177.584 0.299 0.000 1.186 638 A CA 1.444 53.538 52.037 0.096 0.000 0.616 638 A CB -0.462 18.528 19.000 -0.018 0.000 0.823 638 A HN 0.532 nan 8.150 nan 0.000 0.442 639 R N -1.772 118.902 120.500 0.289 0.000 2.096 639 R HA -0.159 4.183 4.340 0.003 0.000 0.235 639 R C 2.129 178.508 176.300 0.132 0.000 1.127 639 R CA 1.332 57.537 56.100 0.175 0.000 0.968 639 R CB -0.307 30.059 30.300 0.110 0.000 0.861 639 R HN 0.829 nan 8.270 nan 0.000 0.440 640 W N 1.226 122.527 121.300 0.002 0.000 2.381 640 W HA -0.101 4.562 4.660 0.004 0.000 0.301 640 W C 2.028 178.535 176.519 -0.021 0.000 1.205 640 W CA 1.581 58.909 57.345 -0.028 0.000 1.285 640 W CB -0.197 29.223 29.460 -0.068 0.000 1.133 640 W HN 0.134 nan 8.180 nan 0.000 0.521 641 A N 0.686 123.653 122.820 0.244 0.000 1.908 641 A HA -0.109 4.213 4.320 0.003 0.000 0.218 641 A C 2.147 179.782 177.584 0.085 0.000 1.181 641 A CA 2.710 54.837 52.037 0.149 0.000 0.627 641 A CB -1.217 17.864 19.000 0.135 0.000 0.818 641 A HN 0.234 nan 8.150 nan 0.000 0.445 642 A N -0.842 122.038 122.820 0.101 0.000 1.929 642 A HA 0.220 4.541 4.320 0.003 0.000 0.216 642 A C 2.327 179.905 177.584 -0.009 0.000 1.176 642 A CA 1.703 53.784 52.037 0.073 0.000 0.628 642 A CB -1.095 17.972 19.000 0.112 0.000 0.816 642 A HN 0.703 nan 8.150 nan 0.000 0.444 643 G N -1.073 107.673 108.800 -0.090 0.000 2.464 643 G HA2 0.022 3.984 3.960 0.003 0.000 0.217 643 G HA3 0.022 3.984 3.960 0.003 0.000 0.217 643 G C 1.677 176.473 174.900 -0.173 0.000 1.138 643 G CA 1.076 46.083 45.100 -0.156 0.000 0.793 643 G HN 0.462 nan 8.290 nan 0.000 0.539 644 S N 0.250 115.832 115.700 -0.198 0.000 2.368 644 S HA -0.104 4.367 4.470 0.003 0.000 0.225 644 S C 2.476 177.059 174.600 -0.029 0.000 1.030 644 S CA 1.155 59.284 58.200 -0.119 0.000 0.999 644 S CB -0.205 62.968 63.200 -0.045 0.000 0.844 644 S HN 0.175 nan 8.310 nan 0.000 0.459 645 V N 1.718 121.622 119.914 -0.016 0.000 2.427 645 V HA -0.143 3.979 4.120 0.003 0.000 0.248 645 V C 2.498 178.589 176.094 -0.005 0.000 1.051 645 V CA 1.882 64.175 62.300 -0.012 0.000 1.048 645 V CB -1.293 30.520 31.823 -0.017 0.000 0.666 645 V HN 0.488 nan 8.190 nan 0.000 0.456 646 T N -0.270 114.290 114.554 0.010 0.000 2.720 646 T HA -0.220 4.132 4.350 0.003 0.000 0.268 646 T C 1.643 176.428 174.700 0.143 0.000 1.037 646 T CA 1.976 64.109 62.100 0.055 0.000 1.144 646 T CB -0.316 68.612 68.868 0.100 0.000 0.864 646 T HN 0.457 nan 8.240 nan 0.000 0.444 647 D N 0.405 120.864 120.400 0.098 0.000 2.103 647 D HA 0.019 4.660 4.640 0.003 0.000 0.199 647 D C 1.954 178.324 176.300 0.116 0.000 0.978 647 D CA 0.293 54.366 54.000 0.121 0.000 0.829 647 D CB -0.476 40.332 40.800 0.013 0.000 0.981 647 D HN 0.097 nan 8.370 nan 0.000 0.464 648 L N 0.887 122.152 121.223 0.071 0.000 2.051 648 L HA -0.174 4.167 4.340 0.003 0.000 0.214 648 L C 1.971 178.879 176.870 0.063 0.000 1.076 648 L CA 2.004 56.889 54.840 0.076 0.000 0.758 648 L CB -0.899 41.202 42.059 0.069 0.000 0.890 648 L HN 0.018 nan 8.230 nan 0.000 0.433 649 A N -1.497 121.335 122.820 0.020 0.000 1.930 649 A HA -0.173 4.149 4.320 0.003 0.000 0.217 649 A C 2.203 179.746 177.584 -0.068 0.000 1.175 649 A CA 1.579 53.584 52.037 -0.053 0.000 0.627 649 A CB -1.037 17.877 19.000 -0.143 0.000 0.815 649 A HN 0.467 nan 8.150 nan 0.000 0.443 650 F N 0.630 120.583 119.950 0.006 0.000 2.134 650 F HA -0.188 4.341 4.527 0.003 0.000 0.299 650 F C 2.425 178.233 175.800 0.013 0.000 1.097 650 F CA 1.787 59.790 58.000 0.005 0.000 1.264 650 F CB 0.010 39.006 39.000 -0.006 0.000 1.001 650 F HN 0.142 nan 8.300 nan 0.000 0.479 651 K N -0.069 120.454 120.400 0.206 0.000 2.009 651 K HA -0.180 4.141 4.320 0.003 0.000 0.210 651 K C 1.994 178.654 176.600 0.101 0.000 1.049 651 K CA 1.785 58.153 56.287 0.135 0.000 0.929 651 K CB -0.934 31.635 32.500 0.115 0.000 0.714 651 K HN 0.145 nan 8.250 nan 0.000 0.440 652 V N 1.715 121.675 119.914 0.077 0.000 2.287 652 V HA -0.270 3.852 4.120 0.003 0.000 0.248 652 V C 2.516 178.634 176.094 0.040 0.000 1.053 652 V CA 2.061 64.394 62.300 0.055 0.000 1.027 652 V CB -0.872 30.977 31.823 0.042 0.000 0.646 652 V HN 0.381 nan 8.190 nan 0.000 0.447 653 A N 0.781 123.613 122.820 0.019 0.000 1.940 653 A HA -0.236 4.085 4.320 0.003 0.000 0.219 653 A C 2.498 180.119 177.584 0.062 0.000 1.176 653 A CA 2.442 54.489 52.037 0.015 0.000 0.631 653 A CB -0.720 18.255 19.000 -0.041 0.000 0.814 653 A HN 0.723 nan 8.150 nan 0.000 0.446 654 S N -2.420 113.338 115.700 0.097 0.000 2.461 654 S HA 0.044 4.515 4.470 0.003 0.000 0.228 654 S C 1.128 175.767 174.600 0.066 0.000 1.005 654 S CA 1.080 59.335 58.200 0.093 0.000 0.942 654 S CB -0.097 63.166 63.200 0.106 0.000 0.776 654 S HN 0.574 nan 8.310 nan 0.000 0.514 655 R N 0.693 121.231 120.500 0.063 0.000 3.892 655 R HA -0.174 4.168 4.340 0.003 0.000 0.441 655 R C 0.809 177.146 176.300 0.062 0.000 1.052 655 R CA 1.127 57.261 56.100 0.056 0.000 1.190 655 R CB -2.433 27.894 30.300 0.046 0.000 1.808 655 R HN 0.737 nan 8.270 nan 0.000 0.538 656 E N 0.432 120.674 120.200 0.069 0.000 2.409 656 E HA -0.074 4.277 4.350 0.003 0.000 0.198 656 E C -0.100 176.551 176.600 0.085 0.000 1.024 656 E CA 0.818 57.261 56.400 0.072 0.000 0.861 656 E CB 0.156 29.898 29.700 0.070 0.000 0.788 656 E HN 0.450 nan 8.360 nan 0.000 0.521 657 L N 0.039 121.314 121.223 0.086 0.000 2.393 657 L HA 0.260 4.602 4.340 0.003 0.000 0.260 657 L C 0.786 177.707 176.870 0.085 0.000 1.002 657 L CA -0.780 54.118 54.840 0.097 0.000 0.818 657 L CB 2.048 44.172 42.059 0.108 0.000 1.369 657 L HN -0.131 nan 8.230 nan 0.000 0.412 658 K N 0.570 121.022 120.400 0.087 0.000 2.044 658 K HA 0.098 4.420 4.320 0.003 0.000 0.204 658 K C 0.222 176.870 176.600 0.080 0.000 1.045 658 K CA 0.875 57.207 56.287 0.076 0.000 0.951 658 K CB 0.080 32.621 32.500 0.068 0.000 0.738 658 K HN 0.709 nan 8.250 nan 0.000 0.443 659 N N -1.210 117.548 118.700 0.096 0.000 3.316 659 N HA 0.625 5.367 4.740 0.003 0.000 0.300 659 N C -0.876 174.715 175.510 0.134 0.000 1.567 659 N CA -0.524 52.592 53.050 0.109 0.000 0.821 659 N CB 1.527 40.087 38.487 0.122 0.000 1.748 659 N HN 0.252 nan 8.380 nan 0.000 0.603 660 G N -2.138 106.759 108.800 0.161 0.000 2.466 660 G HA2 0.470 4.431 3.960 0.003 0.000 0.291 660 G HA3 0.470 4.431 3.960 0.003 0.000 0.291 660 G C -2.357 172.709 174.900 0.277 0.000 1.460 660 G CA -0.910 44.315 45.100 0.210 0.000 0.791 660 G HN 0.570 nan 8.290 nan 0.000 0.505 661 F N 1.070 121.109 119.950 0.148 0.000 2.536 661 F HA 0.696 5.225 4.527 0.002 0.000 0.322 661 F C 0.076 175.983 175.800 0.178 0.000 1.144 661 F CA -0.637 57.463 58.000 0.166 0.000 0.924 661 F CB 2.002 41.123 39.000 0.201 0.000 1.181 661 F HN 0.787 nan 8.300 nan 0.000 0.438 662 A N 5.766 128.425 122.820 -0.268 0.000 2.280 662 A HA 0.576 4.898 4.320 0.003 0.000 0.320 662 A C -0.933 176.526 177.584 -0.207 0.000 1.366 662 A CA -0.551 51.405 52.037 -0.136 0.000 0.938 662 A CB 0.318 19.257 19.000 -0.101 0.000 1.157 662 A HN 0.581 nan 8.150 nan 0.000 0.536 663 V N 4.707 124.668 119.914 0.078 0.000 2.096 663 V HA 0.239 4.360 4.120 0.003 0.000 0.259 663 V C 0.344 176.506 176.094 0.113 0.000 1.420 663 V CA -0.116 62.304 62.300 0.201 0.000 1.336 663 V CB -0.670 31.439 31.823 0.477 0.000 1.394 663 V HN 0.709 nan 8.190 nan 0.000 0.494 664 V N 2.236 122.170 119.914 0.033 0.000 2.667 664 V HA 0.924 5.045 4.120 0.003 0.000 0.308 664 V C -0.314 175.802 176.094 0.036 0.000 1.048 664 V CA -0.997 61.318 62.300 0.024 0.000 0.928 664 V CB 1.980 33.818 31.823 0.025 0.000 1.004 664 V HN 0.866 nan 8.190 nan 0.000 0.444 665 R N 2.446 122.969 120.500 0.039 0.000 2.710 665 R HA 0.705 5.046 4.340 0.003 0.000 0.270 665 R C -3.211 173.134 176.300 0.075 0.000 1.021 665 R CA -1.685 54.459 56.100 0.073 0.000 0.889 665 R CB 1.977 32.325 30.300 0.079 0.000 1.243 665 R HN 0.516 nan 8.270 nan 0.000 0.464 666 P HA 0.154 nan 4.420 nan 0.000 0.273 666 P C -2.362 175.031 177.300 0.156 0.000 1.250 666 P CA -1.022 62.191 63.100 0.189 0.000 0.793 666 P CB 0.153 32.010 31.700 0.261 0.000 1.011 667 P HA 0.110 nan 4.420 nan 0.000 0.277 667 P C 0.472 177.857 177.300 0.141 0.000 1.276 667 P CA 0.116 63.289 63.100 0.122 0.000 0.788 667 P CB 0.360 32.149 31.700 0.147 0.000 1.114 668 G N -1.522 107.355 108.800 0.127 0.000 2.801 668 G HA2 -0.024 3.937 3.960 0.003 0.000 0.213 668 G HA3 -0.024 3.937 3.960 0.003 0.000 0.213 668 G C 1.022 176.007 174.900 0.142 0.000 1.052 668 G CA 0.254 45.440 45.100 0.143 0.000 0.868 668 G HN 0.740 nan 8.290 nan 0.000 0.589 669 H N -1.837 117.170 119.070 -0.105 0.000 2.555 669 H HA 0.226 4.784 4.556 0.003 0.000 0.269 669 H C 1.656 176.829 175.328 -0.259 0.000 0.988 669 H CA 0.482 56.419 56.048 -0.186 0.000 1.178 669 H CB -0.031 29.608 29.762 -0.205 0.000 1.373 669 H HN 0.271 nan 8.280 nan 0.000 0.588 670 H N 0.757 119.717 119.070 -0.183 0.000 2.548 670 H HA 0.367 4.925 4.556 0.003 0.000 0.265 670 H C 0.583 175.815 175.328 -0.159 0.000 0.969 670 H CA 0.482 56.381 56.048 -0.250 0.000 1.155 670 H CB 0.186 29.843 29.762 -0.175 0.000 1.394 670 H HN 0.509 nan 8.280 nan 0.000 0.570 671 A N 1.373 124.202 122.820 0.015 0.000 2.320 671 A HA 0.217 4.539 4.320 0.003 0.000 0.287 671 A C 0.180 177.795 177.584 0.052 0.000 1.181 671 A CA -0.369 51.681 52.037 0.022 0.000 0.831 671 A CB 0.650 19.694 19.000 0.072 0.000 1.102 671 A HN 0.132 nan 8.150 nan 0.000 0.513 672 D N -0.153 120.233 120.400 -0.024 0.000 2.588 672 D HA 0.131 4.773 4.640 0.003 0.000 0.268 672 D C 1.364 177.639 176.300 -0.043 0.000 1.176 672 D CA -0.459 53.502 54.000 -0.065 0.000 1.080 672 D CB 0.533 41.279 40.800 -0.091 0.000 1.186 672 D HN 0.665 nan 8.370 nan 0.000 0.619 673 H N -0.373 118.596 119.070 -0.168 0.000 2.325 673 H HA -0.162 4.396 4.556 0.002 0.000 0.293 673 H C 0.486 175.743 175.328 -0.118 0.000 1.106 673 H CA 2.244 58.202 56.048 -0.150 0.000 1.247 673 H CB 0.356 30.034 29.762 -0.141 0.000 1.359 673 H HN 0.243 nan 8.280 nan 0.000 0.488 674 S N -0.497 115.094 115.700 -0.182 0.000 2.977 674 S HA 0.230 4.702 4.470 0.003 0.000 0.250 674 S C -0.561 174.008 174.600 -0.052 0.000 1.005 674 S CA -0.646 57.447 58.200 -0.178 0.000 1.081 674 S CB 0.723 63.907 63.200 -0.027 0.000 1.018 674 S HN 0.166 nan 8.310 nan 0.000 0.539 675 T N 2.196 116.653 114.554 -0.162 0.000 2.949 675 T HA 0.713 5.065 4.350 0.003 0.000 0.300 675 T C -0.353 174.326 174.700 -0.034 0.000 0.988 675 T CA -0.377 61.706 62.100 -0.029 0.000 0.993 675 T CB 1.482 70.318 68.868 -0.054 0.000 0.984 675 T HN 0.534 nan 8.240 nan 0.000 0.442 676 A N 4.907 127.734 122.820 0.013 0.000 2.309 676 A HA 0.957 5.278 4.320 0.003 0.000 0.298 676 A C -0.039 177.377 177.584 -0.281 0.000 1.165 676 A CA -0.618 51.259 52.037 -0.266 0.000 0.821 676 A CB 0.126 18.721 19.000 -0.674 0.000 1.102 676 A HN 1.023 nan 8.150 nan 0.000 0.500 677 M N 0.166 119.570 119.600 -0.328 0.000 2.822 677 M HA 0.556 5.038 4.480 0.003 0.000 0.275 677 M C 0.162 176.300 176.300 -0.270 0.000 1.084 677 M CA 0.136 55.276 55.300 -0.268 0.000 0.814 677 M CB 0.953 33.458 32.600 -0.157 0.000 1.693 677 M HN 2.213 nan 8.290 nan 0.000 0.531 678 G N 1.078 109.645 108.800 -0.387 0.000 2.221 678 G HA2 -0.177 3.785 3.960 0.003 0.000 0.265 678 G HA3 -0.177 3.785 3.960 0.003 0.000 0.265 678 G C -0.060 174.626 174.900 -0.356 0.000 1.041 678 G CA 0.650 45.446 45.100 -0.507 0.000 0.807 678 G HN 1.723 nan 8.290 nan 0.000 0.502 679 F N -4.079 115.749 119.950 -0.203 0.000 2.544 679 F HA -0.241 4.287 4.527 0.002 0.000 0.389 679 F C 1.255 176.901 175.800 -0.257 0.000 0.588 679 F CA -0.080 57.825 58.000 -0.159 0.000 1.461 679 F CB -2.074 36.906 39.000 -0.032 0.000 1.995 679 F HN 0.549 nan 8.300 nan 0.000 0.282 680 C N 0.447 119.567 119.300 -0.300 0.000 2.456 680 C HA 0.702 5.164 4.460 0.003 0.000 0.325 680 C C 1.271 175.849 174.990 -0.686 0.000 1.217 680 C CA -0.339 58.517 59.018 -0.270 0.000 1.687 680 C CB 0.944 28.675 27.740 -0.015 0.000 2.270 680 C HN 0.278 nan 8.230 nan 0.000 0.499 681 F N -0.458 119.347 119.950 -0.243 0.000 2.531 681 F HA 0.431 4.960 4.527 0.002 0.000 0.273 681 F C 0.112 175.504 175.800 -0.680 0.000 0.960 681 F CA -0.033 57.584 58.000 -0.638 0.000 1.207 681 F CB 0.017 38.484 39.000 -0.887 0.000 1.012 681 F HN 0.335 nan 8.300 nan 0.000 0.738 682 F N 0.375 120.406 119.950 0.135 0.000 2.532 682 F HA 0.365 4.894 4.527 0.003 0.000 0.321 682 F C 0.085 176.029 175.800 0.240 0.000 1.089 682 F CA -1.646 56.399 58.000 0.075 0.000 0.926 682 F CB 0.599 39.645 39.000 0.077 0.000 1.168 682 F HN -0.261 nan 8.300 nan 0.000 0.459 683 N N 1.254 120.334 118.700 0.633 0.000 2.663 683 N HA 0.072 4.814 4.740 0.003 0.000 0.250 683 N C 0.664 176.321 175.510 0.244 0.000 1.129 683 N CA 0.275 53.514 53.050 0.315 0.000 0.995 683 N CB 0.641 39.234 38.487 0.177 0.000 1.324 683 N HN 0.574 nan 8.380 nan 0.000 0.512 684 S N 1.474 117.295 115.700 0.202 0.000 2.374 684 S HA -0.131 4.341 4.470 0.003 0.000 0.227 684 S C 1.922 176.570 174.600 0.080 0.000 1.037 684 S CA 1.141 59.423 58.200 0.136 0.000 1.024 684 S CB 0.040 63.300 63.200 0.100 0.000 0.861 684 S HN 0.434 nan 8.310 nan 0.000 0.456 685 V N 1.818 121.768 119.914 0.060 0.000 2.307 685 V HA -0.176 3.945 4.120 0.003 0.000 0.245 685 V C 2.634 178.773 176.094 0.075 0.000 1.045 685 V CA 1.679 63.998 62.300 0.033 0.000 1.024 685 V CB -1.198 30.628 31.823 0.003 0.000 0.651 685 V HN 0.553 nan 8.190 nan 0.000 0.449 686 A N -0.272 122.626 122.820 0.130 0.000 1.930 686 A HA -0.144 4.177 4.320 0.003 0.000 0.217 686 A C 2.174 179.865 177.584 0.179 0.000 1.175 686 A CA 1.703 53.886 52.037 0.242 0.000 0.627 686 A CB -0.516 18.551 19.000 0.111 0.000 0.815 686 A HN 0.510 nan 8.150 nan 0.000 0.443 687 I N -0.259 120.370 120.570 0.098 0.000 2.179 687 I HA -0.284 3.888 4.170 0.003 0.000 0.242 687 I C 3.000 179.149 176.117 0.053 0.000 1.088 687 I CA 1.091 62.434 61.300 0.072 0.000 1.357 687 I CB -0.346 37.704 38.000 0.083 0.000 1.051 687 I HN 0.349 nan 8.210 nan 0.000 0.409 688 A N -0.212 122.624 122.820 0.027 0.000 1.883 688 A HA -0.320 4.001 4.320 0.003 0.000 0.217 688 A C 2.550 180.079 177.584 -0.091 0.000 1.186 688 A CA 2.067 54.077 52.037 -0.045 0.000 0.624 688 A CB -1.465 17.500 19.000 -0.058 0.000 0.822 688 A HN 0.643 nan 8.150 nan 0.000 0.444 689 C N -0.421 118.857 119.300 -0.037 0.000 2.393 689 C HA -0.152 4.309 4.460 0.003 0.000 0.276 689 C C 2.893 177.868 174.990 -0.026 0.000 1.215 689 C CA 1.539 60.515 59.018 -0.069 0.000 1.743 689 C CB -1.270 26.407 27.740 -0.106 0.000 2.044 689 C HN 0.598 nan 8.230 nan 0.000 0.464 690 R N -0.048 120.504 120.500 0.087 0.000 2.081 690 R HA -0.105 4.237 4.340 0.003 0.000 0.235 690 R C 2.353 178.684 176.300 0.051 0.000 1.131 690 R CA 1.418 57.575 56.100 0.096 0.000 0.960 690 R CB -0.734 29.635 30.300 0.115 0.000 0.856 690 R HN 0.662 nan 8.270 nan 0.000 0.436 691 Q N 0.580 120.404 119.800 0.041 0.000 1.993 691 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 691 Q C 2.248 178.268 176.000 0.033 0.000 0.984 691 Q CA 0.972 56.844 55.803 0.115 0.000 0.837 691 Q CB -0.621 28.244 28.738 0.213 0.000 0.902 691 Q HN 0.141 nan 8.270 nan 0.000 0.423 692 L N 1.444 122.461 121.223 -0.344 0.000 2.064 692 L HA -0.257 4.085 4.340 0.003 0.000 0.216 692 L C 2.299 179.103 176.870 -0.110 0.000 1.077 692 L CA 1.877 56.459 54.840 -0.430 0.000 0.766 692 L CB -0.926 40.899 42.059 -0.390 0.000 0.890 692 L HN 0.361 nan 8.230 nan 0.000 0.435 693 Q N -1.917 117.853 119.800 -0.051 0.000 2.245 693 Q HA -0.169 4.173 4.340 0.003 0.000 0.201 693 Q C 2.168 178.188 176.000 0.033 0.000 0.955 693 Q CA 0.720 56.517 55.803 -0.009 0.000 0.870 693 Q CB -0.041 28.693 28.738 -0.006 0.000 0.945 693 Q HN 0.613 nan 8.270 nan 0.000 0.461 694 Q N 0.482 120.322 119.800 0.067 0.000 2.061 694 Q HA -0.219 4.123 4.340 0.003 0.000 0.204 694 Q C 1.692 177.749 176.000 0.095 0.000 0.984 694 Q CA 1.254 57.107 55.803 0.083 0.000 0.846 694 Q CB 0.108 28.909 28.738 0.105 0.000 0.902 694 Q HN 0.214 nan 8.270 nan 0.000 0.421 695 Q N -0.587 119.309 119.800 0.160 0.000 2.451 695 Q HA 0.073 4.415 4.340 0.003 0.000 0.206 695 Q C -0.529 175.545 176.000 0.124 0.000 0.947 695 Q CA 0.303 56.216 55.803 0.184 0.000 0.937 695 Q CB 0.903 29.899 28.738 0.430 0.000 1.025 695 Q HN 0.010 nan 8.270 nan 0.000 0.511 696 S N 0.150 115.896 115.700 0.076 0.000 2.620 696 S HA 0.337 4.809 4.470 0.003 0.000 0.244 696 S C -0.950 173.661 174.600 0.018 0.000 1.192 696 S CA -0.934 57.291 58.200 0.041 0.000 1.148 696 S CB 1.080 64.297 63.200 0.028 0.000 1.106 696 S HN 0.052 nan 8.310 nan 0.000 0.474 697 K N 1.784 122.194 120.400 0.016 0.000 2.485 697 K HA 0.394 4.715 4.320 0.003 0.000 0.277 697 K C 1.148 177.744 176.600 -0.007 0.000 0.990 697 K CA 0.775 57.066 56.287 0.005 0.000 0.994 697 K CB 0.118 32.621 32.500 0.005 0.000 0.906 697 K HN 0.863 nan 8.250 nan 0.000 0.488 698 A N 0.948 123.759 122.820 -0.014 0.000 3.413 698 A HA -0.241 4.080 4.320 0.003 0.000 0.268 698 A C 0.571 178.131 177.584 -0.040 0.000 1.128 698 A CA 1.272 53.293 52.037 -0.027 0.000 1.062 698 A CB -2.646 16.338 19.000 -0.027 0.000 1.121 698 A HN 0.862 nan 8.150 nan 0.000 0.895 699 S N -0.257 115.423 115.700 -0.034 0.000 2.573 699 S HA 0.478 4.950 4.470 0.003 0.000 0.277 699 S C -0.108 174.461 174.600 -0.051 0.000 1.346 699 S CA 0.458 58.630 58.200 -0.046 0.000 1.034 699 S CB 0.805 63.982 63.200 -0.038 0.000 0.879 699 S HN 0.515 nan 8.310 nan 0.000 0.528 700 K N 1.931 122.287 120.400 -0.072 0.000 2.358 700 K HA 0.504 4.825 4.320 0.003 0.000 0.260 700 K C -0.984 175.657 176.600 0.068 0.000 0.956 700 K CA -0.586 55.671 56.287 -0.050 0.000 0.834 700 K CB 1.262 33.539 32.500 -0.372 0.000 1.102 700 K HN 0.568 nan 8.250 nan 0.000 0.431 701 I N 4.169 124.847 120.570 0.180 0.000 2.433 701 I HA 0.293 4.465 4.170 0.003 0.000 0.292 701 I C -0.608 175.603 176.117 0.157 0.000 1.001 701 I CA -1.058 60.302 61.300 0.099 0.000 1.119 701 I CB 1.528 39.479 38.000 -0.082 0.000 1.289 701 I HN 0.447 nan 8.210 nan 0.000 0.438 702 L N 8.071 129.367 121.223 0.122 0.000 2.296 702 L HA 0.602 4.943 4.340 0.003 0.000 0.286 702 L C -0.888 175.945 176.870 -0.063 0.000 1.023 702 L CA 0.028 54.864 54.840 -0.006 0.000 0.812 702 L CB 1.084 43.177 42.059 0.056 0.000 1.223 702 L HN 0.389 nan 8.230 nan 0.000 0.421 703 I N 5.904 126.424 120.570 -0.083 0.000 2.362 703 I HA 0.388 4.560 4.170 0.003 0.000 0.289 703 I C -0.742 175.338 176.117 -0.060 0.000 0.994 703 I CA -0.779 60.508 61.300 -0.021 0.000 1.158 703 I CB 1.830 39.894 38.000 0.106 0.000 1.315 703 I HN 0.277 nan 8.210 nan 0.000 0.451 704 V N 5.259 125.113 119.914 -0.099 0.000 2.370 704 V HA 0.272 4.394 4.120 0.003 0.000 0.283 704 V C -0.387 175.630 176.094 -0.128 0.000 1.023 704 V CA -0.359 61.862 62.300 -0.132 0.000 0.857 704 V CB 1.641 33.428 31.823 -0.060 0.000 0.985 704 V HN 0.624 nan 8.190 nan 0.000 0.443 705 D N 5.069 125.412 120.400 -0.094 0.000 2.461 705 D HA 0.213 4.855 4.640 0.003 0.000 0.240 705 D C 0.103 176.512 176.300 0.181 0.000 1.094 705 D CA -0.644 53.352 54.000 -0.007 0.000 0.868 705 D CB 1.193 42.078 40.800 0.141 0.000 1.062 705 D HN 0.612 nan 8.370 nan 0.000 0.530 706 W N 3.479 124.887 121.300 0.181 0.000 3.132 706 W HA 0.362 5.024 4.660 0.003 0.000 0.364 706 W C 0.135 176.835 176.519 0.302 0.000 1.129 706 W CA -0.923 56.623 57.345 0.334 0.000 1.815 706 W CB -0.688 29.058 29.460 0.476 0.000 1.099 706 W HN 0.116 nan 8.180 nan 0.000 0.605 707 D N 1.408 122.026 120.400 0.364 0.000 2.449 707 D HA -0.126 4.515 4.640 0.003 0.000 0.236 707 D C 1.308 177.876 176.300 0.446 0.000 1.149 707 D CA 0.361 54.542 54.000 0.301 0.000 0.878 707 D CB 2.295 43.133 40.800 0.063 0.000 1.198 707 D HN 0.033 nan 8.370 nan 0.000 0.446 708 V N 3.648 123.763 119.914 0.336 0.000 2.913 708 V HA -0.143 3.978 4.120 0.003 0.000 0.260 708 V C 0.278 176.579 176.094 0.345 0.000 1.098 708 V CA 1.413 63.867 62.300 0.258 0.000 1.121 708 V CB -0.559 31.231 31.823 -0.056 0.000 0.714 708 V HN 0.471 nan 8.190 nan 0.000 0.487 709 H N -0.865 118.561 119.070 0.594 0.000 2.472 709 H HA 0.412 4.969 4.556 0.002 0.000 0.335 709 H C -0.090 175.539 175.328 0.503 0.000 1.136 709 H CA -0.524 55.893 56.048 0.614 0.000 1.264 709 H CB 0.681 30.835 29.762 0.654 0.000 1.486 709 H HN 0.389 nan 8.280 nan 0.000 0.517 710 H N 1.147 120.405 119.070 0.312 0.000 2.964 710 H HA 0.115 4.673 4.556 0.003 0.000 0.328 710 H C 0.580 175.870 175.328 -0.063 0.000 1.030 710 H CA -0.146 55.821 56.048 -0.136 0.000 1.445 710 H CB 0.563 30.045 29.762 -0.466 0.000 1.449 710 H HN 0.851 nan 8.280 nan 0.000 0.581 711 G N 4.160 112.674 108.800 -0.477 0.000 2.985 711 G HA2 -0.034 3.928 3.960 0.003 0.000 0.282 711 G HA3 -0.034 3.928 3.960 0.003 0.000 0.282 711 G C 0.814 175.271 174.900 -0.739 0.000 0.791 711 G CA -0.099 44.640 45.100 -0.602 0.000 1.934 711 G HN 0.964 nan 8.290 nan 0.000 0.563 712 N N 0.901 119.215 118.700 -0.643 0.000 2.104 712 N HA -0.118 4.624 4.740 0.003 0.000 0.190 712 N C 2.175 177.495 175.510 -0.317 0.000 1.024 712 N CA 1.355 54.161 53.050 -0.407 0.000 0.853 712 N CB -0.125 38.266 38.487 -0.160 0.000 1.008 712 N HN 0.295 nan 8.380 nan 0.000 0.424 713 G N -0.229 108.405 108.800 -0.278 0.000 2.418 713 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 713 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 713 G C 1.528 176.254 174.900 -0.289 0.000 1.158 713 G CA 1.319 46.285 45.100 -0.222 0.000 0.771 713 G HN 0.376 nan 8.290 nan 0.000 0.545 714 T N 0.486 114.833 114.554 -0.345 0.000 2.708 714 T HA -0.177 4.175 4.350 0.003 0.000 0.266 714 T C 2.272 176.656 174.700 -0.527 0.000 1.037 714 T CA 1.607 63.462 62.100 -0.409 0.000 1.146 714 T CB -0.318 68.251 68.868 -0.497 0.000 0.865 714 T HN 0.490 nan 8.240 nan 0.000 0.435 715 Q N 0.477 119.857 119.800 -0.701 0.000 2.077 715 Q HA -0.229 4.112 4.340 0.003 0.000 0.206 715 Q C 2.385 178.330 176.000 -0.092 0.000 0.989 715 Q CA 1.467 57.090 55.803 -0.299 0.000 0.853 715 Q CB -0.089 28.662 28.738 0.022 0.000 0.907 715 Q HN 0.395 nan 8.270 nan 0.000 0.418 716 Q N -0.331 119.344 119.800 -0.207 0.000 2.079 716 Q HA -0.095 4.247 4.340 0.003 0.000 0.200 716 Q C 2.201 178.063 176.000 -0.230 0.000 0.974 716 Q CA 1.870 57.550 55.803 -0.205 0.000 0.840 716 Q CB -0.495 28.110 28.738 -0.222 0.000 0.898 716 Q HN 0.458 nan 8.270 nan 0.000 0.430 717 T N 0.935 115.252 114.554 -0.395 0.000 2.665 717 T HA -0.135 4.216 4.350 0.003 0.000 0.268 717 T C 1.067 175.320 174.700 -0.745 0.000 1.035 717 T CA 1.333 63.029 62.100 -0.673 0.000 1.151 717 T CB -0.229 68.034 68.868 -1.010 0.000 0.862 717 T HN 0.164 nan 8.240 nan 0.000 0.438 718 F N -0.738 119.175 119.950 -0.061 0.000 2.664 718 F HA 0.375 4.904 4.527 0.003 0.000 0.303 718 F C 1.460 177.292 175.800 0.054 0.000 1.092 718 F CA -1.511 56.477 58.000 -0.020 0.000 1.305 718 F CB -0.520 38.454 39.000 -0.044 0.000 1.054 718 F HN 0.065 nan 8.300 nan 0.000 0.565 719 Y N 1.363 121.677 120.300 0.023 0.000 2.256 719 Y HA -0.180 4.371 4.550 0.003 0.000 0.288 719 Y C 1.677 177.606 175.900 0.049 0.000 1.155 719 Y CA 1.813 59.939 58.100 0.044 0.000 1.203 719 Y CB -0.056 38.400 38.460 -0.006 0.000 0.980 719 Y HN 0.119 nan 8.280 nan 0.000 0.530 720 Q N -0.442 119.406 119.800 0.080 0.000 2.175 720 Q HA 0.089 4.430 4.340 0.003 0.000 0.225 720 Q C -0.689 175.306 176.000 -0.008 0.000 0.837 720 Q CA 0.029 55.832 55.803 0.000 0.000 1.032 720 Q CB 0.574 29.328 28.738 0.026 0.000 1.137 720 Q HN 0.243 nan 8.270 nan 0.000 0.483 721 D N 1.574 121.984 120.400 0.017 0.000 2.461 721 D HA 0.142 4.783 4.640 0.003 0.000 0.240 721 D C -1.745 174.474 176.300 -0.135 0.000 1.094 721 D CA -2.105 51.896 54.000 0.001 0.000 0.868 721 D CB 1.610 42.498 40.800 0.147 0.000 1.062 721 D HN -0.079 nan 8.370 nan 0.000 0.530 722 P HA -0.103 nan 4.420 nan 0.000 0.234 722 P C 0.856 177.786 177.300 -0.618 0.000 1.167 722 P CA 0.487 63.061 63.100 -0.877 0.000 0.763 722 P CB 0.224 31.495 31.700 -0.714 0.000 0.835 723 S N -1.635 113.927 115.700 -0.230 0.000 2.527 723 S HA 0.087 4.558 4.470 0.003 0.000 0.222 723 S C 0.812 175.451 174.600 0.065 0.000 0.985 723 S CA -0.057 58.108 58.200 -0.058 0.000 0.921 723 S CB -0.518 62.655 63.200 -0.046 0.000 0.772 723 S HN -0.057 nan 8.310 nan 0.000 0.529 724 V N 2.339 122.218 119.914 -0.058 0.000 2.531 724 V HA 0.553 4.675 4.120 0.003 0.000 0.301 724 V C -0.895 175.089 176.094 -0.184 0.000 1.034 724 V CA -0.931 61.267 62.300 -0.170 0.000 0.865 724 V CB 1.663 33.127 31.823 -0.599 0.000 0.995 724 V HN 0.434 nan 8.190 nan 0.000 0.424 725 L N 5.904 126.885 121.223 -0.402 0.000 2.265 725 L HA 0.571 4.912 4.340 0.003 0.000 0.289 725 L C -1.104 175.650 176.870 -0.192 0.000 1.033 725 L CA -0.211 54.366 54.840 -0.438 0.000 0.814 725 L CB 0.885 42.243 42.059 -1.170 0.000 1.203 725 L HN 0.652 nan 8.230 nan 0.000 0.423 726 Y N 6.134 126.335 120.300 -0.165 0.000 2.331 726 Y HA 0.669 5.221 4.550 0.002 0.000 0.338 726 Y C -0.828 175.005 175.900 -0.112 0.000 0.992 726 Y CA -1.093 56.948 58.100 -0.099 0.000 1.121 726 Y CB 1.006 39.487 38.460 0.035 0.000 1.184 726 Y HN 0.575 nan 8.280 nan 0.000 0.469 727 I N 5.791 126.006 120.570 -0.593 0.000 2.411 727 I HA 0.255 4.427 4.170 0.003 0.000 0.284 727 I C -0.443 175.278 176.117 -0.659 0.000 1.012 727 I CA -0.593 60.365 61.300 -0.570 0.000 1.119 727 I CB 1.498 39.237 38.000 -0.434 0.000 1.261 727 I HN 0.514 nan 8.210 nan 0.000 0.448 728 S N 6.943 122.299 115.700 -0.574 0.000 2.475 728 S HA 0.736 5.208 4.470 0.003 0.000 0.298 728 S C -0.724 173.900 174.600 0.040 0.000 1.119 728 S CA -0.511 57.577 58.200 -0.186 0.000 1.085 728 S CB 0.741 63.980 63.200 0.065 0.000 1.028 728 S HN 0.389 nan 8.310 nan 0.000 0.489 729 L N 6.153 127.462 121.223 0.143 0.000 2.287 729 L HA 0.627 4.969 4.340 0.003 0.000 0.287 729 L C -0.228 176.842 176.870 0.334 0.000 1.022 729 L CA -0.371 54.482 54.840 0.021 0.000 0.814 729 L CB 1.147 43.254 42.059 0.081 0.000 1.217 729 L HN 0.849 nan 8.230 nan 0.000 0.420 730 H N -0.085 119.079 119.070 0.157 0.000 3.046 730 H HA 0.574 5.131 4.556 0.003 0.000 0.361 730 H C -0.820 174.806 175.328 0.496 0.000 1.235 730 H CA -1.251 55.039 56.048 0.404 0.000 1.146 730 H CB 1.026 31.040 29.762 0.420 0.000 1.859 730 H HN 0.459 nan 8.280 nan 0.000 0.548 731 R N 1.554 122.340 120.500 0.476 0.000 2.421 731 R HA 0.034 4.376 4.340 0.003 0.000 0.305 731 R C -0.132 176.425 176.300 0.428 0.000 1.039 731 R CA 0.209 56.472 56.100 0.273 0.000 1.003 731 R CB 0.123 30.101 30.300 -0.537 0.000 0.959 731 R HN 0.917 nan 8.270 nan 0.000 0.427 732 H N 2.803 122.030 119.070 0.262 0.000 2.326 732 H HA 0.036 4.594 4.556 0.003 0.000 0.272 732 H C -0.373 175.089 175.328 0.224 0.000 0.949 732 H CA 0.376 56.592 56.048 0.279 0.000 1.175 732 H CB 0.868 30.726 29.762 0.160 0.000 1.462 732 H HN 0.755 nan 8.280 nan 0.000 0.514 733 D N 2.235 122.758 120.400 0.205 0.000 2.737 733 D HA -0.184 4.458 4.640 0.003 0.000 0.238 733 D C -0.318 175.997 176.300 0.024 0.000 1.157 733 D CA 1.464 55.533 54.000 0.115 0.000 0.694 733 D CB -1.687 39.170 40.800 0.096 0.000 1.021 733 D HN 0.629 nan 8.370 nan 0.000 0.420 734 D N -0.807 119.626 120.400 0.057 0.000 2.708 734 D HA -0.187 4.455 4.640 0.003 0.000 0.236 734 D C 1.211 177.442 176.300 -0.115 0.000 1.146 734 D CA 2.679 56.700 54.000 0.035 0.000 0.662 734 D CB -1.154 39.690 40.800 0.074 0.000 1.059 734 D HN 0.962 nan 8.370 nan 0.000 0.428 735 G N -0.301 108.211 108.800 -0.480 0.000 2.176 735 G HA2 -0.370 3.592 3.960 0.003 0.000 0.253 735 G HA3 -0.370 3.592 3.960 0.003 0.000 0.253 735 G C 0.656 175.482 174.900 -0.123 0.000 0.979 735 G CA 0.369 45.291 45.100 -0.296 0.000 0.641 735 G HN 0.566 nan 8.290 nan 0.000 0.530 736 N N -0.543 118.122 118.700 -0.057 0.000 2.273 736 N HA 0.486 5.228 4.740 0.003 0.000 0.231 736 N C -0.518 175.114 175.510 0.204 0.000 1.134 736 N CA -0.183 52.904 53.050 0.063 0.000 0.856 736 N CB 0.452 38.982 38.487 0.072 0.000 1.068 736 N HN 0.324 nan 8.380 nan 0.000 0.510 737 F N 0.600 120.562 119.950 0.020 0.000 2.556 737 F HA 0.403 4.932 4.527 0.002 0.000 0.314 737 F C -0.571 175.338 175.800 0.181 0.000 1.106 737 F CA -1.983 56.095 58.000 0.130 0.000 0.911 737 F CB 0.845 39.935 39.000 0.150 0.000 1.190 737 F HN -0.129 nan 8.300 nan 0.000 0.448 738 F N 7.991 127.652 119.950 -0.481 0.000 2.623 738 F HA 0.188 4.717 4.527 0.002 0.000 0.383 738 F C -1.496 174.264 175.800 -0.066 0.000 1.077 738 F CA -0.845 56.961 58.000 -0.323 0.000 1.268 738 F CB 0.799 39.514 39.000 -0.475 0.000 1.053 738 F HN 0.314 nan 8.300 nan 0.000 0.571 739 P HA 0.206 nan 4.420 nan 0.000 0.261 739 P C 0.603 177.649 177.300 -0.423 0.000 1.352 739 P CA 0.936 63.350 63.100 -1.143 0.000 0.891 739 P CB 0.457 31.389 31.700 -1.281 0.000 1.383 740 G N 0.285 108.987 108.800 -0.163 0.000 2.175 740 G HA2 -0.227 3.735 3.960 0.003 0.000 0.244 740 G HA3 -0.227 3.735 3.960 0.003 0.000 0.244 740 G C 0.264 175.162 174.900 -0.003 0.000 0.982 740 G CA 0.290 45.343 45.100 -0.078 0.000 0.641 740 G HN 0.637 nan 8.290 nan 0.000 0.527 741 S N -0.978 114.738 115.700 0.028 0.000 2.718 741 S HA 0.767 5.238 4.470 0.003 0.000 0.300 741 S C 1.000 175.544 174.600 -0.094 0.000 1.117 741 S CA 0.312 58.538 58.200 0.044 0.000 1.002 741 S CB 2.009 65.272 63.200 0.104 0.000 1.092 741 S HN 2.219 nan 8.310 nan 0.000 0.542 742 G N -0.310 108.281 108.800 -0.347 0.000 2.325 742 G HA2 0.233 4.194 3.960 0.003 0.000 0.248 742 G HA3 0.233 4.194 3.960 0.003 0.000 0.248 742 G C 0.217 174.899 174.900 -0.364 0.000 1.108 742 G CA -0.277 44.321 45.100 -0.837 0.000 0.881 742 G HN 1.430 nan 8.290 nan 0.000 0.494 743 A N -0.617 122.042 122.820 -0.268 0.000 2.425 743 A HA 0.688 5.010 4.320 0.003 0.000 0.242 743 A C 1.771 179.232 177.584 -0.204 0.000 1.077 743 A CA 0.666 52.471 52.037 -0.386 0.000 0.781 743 A CB 1.007 19.955 19.000 -0.086 0.000 1.020 743 A HN 1.540 nan 8.150 nan 0.000 0.494 744 V N 1.176 120.968 119.914 -0.204 0.000 2.568 744 V HA -0.182 3.939 4.120 0.003 0.000 0.253 744 V C 1.737 177.823 176.094 -0.013 0.000 1.072 744 V CA 2.803 65.049 62.300 -0.091 0.000 1.084 744 V CB -0.826 30.941 31.823 -0.093 0.000 0.676 744 V HN 0.984 nan 8.190 nan 0.000 0.469 745 D N -0.670 119.724 120.400 -0.010 0.000 2.355 745 D HA -0.101 4.540 4.640 0.003 0.000 0.218 745 D C 0.648 176.981 176.300 0.054 0.000 1.004 745 D CA 0.046 54.055 54.000 0.014 0.000 0.880 745 D CB -0.260 40.551 40.800 0.019 0.000 0.911 745 D HN 0.586 nan 8.370 nan 0.000 0.528 746 E N 1.154 121.408 120.200 0.090 0.000 1.858 746 E HA 0.118 4.470 4.350 0.003 0.000 0.267 746 E C 1.087 177.822 176.600 0.224 0.000 1.215 746 E CA -0.295 56.232 56.400 0.211 0.000 0.952 746 E CB 1.227 31.048 29.700 0.202 0.000 1.058 746 E HN 0.167 nan 8.360 nan 0.000 0.407 747 V N 0.647 120.614 119.914 0.089 0.000 3.621 747 V HA 0.450 4.571 4.120 0.003 0.000 0.285 747 V C 0.741 176.686 176.094 -0.248 0.000 1.346 747 V CA 0.362 62.630 62.300 -0.054 0.000 1.104 747 V CB -0.333 31.309 31.823 -0.301 0.000 0.913 747 V HN 0.646 nan 8.190 nan 0.000 0.432 748 G N -0.528 107.903 108.800 -0.615 0.000 2.555 748 G HA2 0.513 4.475 3.960 0.003 0.000 0.686 748 G HA3 0.513 4.475 3.960 0.003 0.000 0.686 748 G C -0.624 173.810 174.900 -0.776 0.000 1.275 748 G CA -0.122 44.296 45.100 -1.137 0.000 0.871 748 G HN 1.739 nan 8.290 nan 0.000 0.603 749 A N -0.632 121.849 122.820 -0.565 0.000 2.539 749 A HA 1.209 5.530 4.320 0.003 0.000 0.296 749 A C 1.270 178.803 177.584 -0.086 0.000 1.073 749 A CA 1.348 53.278 52.037 -0.179 0.000 0.700 749 A CB 1.113 20.131 19.000 0.030 0.000 1.296 749 A HN 3.046 nan 8.150 nan 0.000 0.405 750 G N 0.726 109.508 108.800 -0.029 0.000 2.574 750 G HA2 -0.215 3.746 3.960 0.003 0.000 0.286 750 G HA3 -0.215 3.746 3.960 0.003 0.000 0.286 750 G C 1.390 176.285 174.900 -0.009 0.000 1.212 750 G CA 0.975 46.069 45.100 -0.010 0.000 0.979 750 G HN 1.663 nan 8.290 nan 0.000 0.557 751 S N 0.643 116.336 115.700 -0.012 0.000 2.400 751 S HA -0.018 4.453 4.470 0.003 0.000 0.232 751 S C 2.263 176.860 174.600 -0.004 0.000 1.025 751 S CA 2.088 60.282 58.200 -0.011 0.000 0.993 751 S CB -0.575 62.602 63.200 -0.037 0.000 0.808 751 S HN 1.649 nan 8.310 nan 0.000 0.478 752 G N 0.411 109.196 108.800 -0.025 0.000 3.088 752 G HA2 0.078 4.039 3.960 0.003 0.000 0.212 752 G HA3 0.078 4.039 3.960 0.003 0.000 0.212 752 G C 0.070 175.021 174.900 0.085 0.000 1.173 752 G CA -0.363 44.747 45.100 0.018 0.000 0.779 752 G HN 0.476 nan 8.290 nan 0.000 0.540 753 E N 0.433 120.623 120.200 -0.018 0.000 2.406 753 E HA 0.360 4.711 4.350 0.003 0.000 0.258 753 E C 1.343 177.679 176.600 -0.439 0.000 1.043 753 E CA 0.649 56.919 56.400 -0.217 0.000 0.929 753 E CB -0.159 29.470 29.700 -0.119 0.000 0.969 753 E HN 0.245 nan 8.360 nan 0.000 0.462 754 G N 3.950 112.304 108.800 -0.743 0.000 2.211 754 G HA2 -0.251 3.710 3.960 0.003 0.000 0.201 754 G HA3 -0.251 3.710 3.960 0.003 0.000 0.201 754 G C 0.299 175.039 174.900 -0.266 0.000 0.997 754 G CA -0.047 44.509 45.100 -0.906 0.000 0.652 754 G HN 0.574 nan 8.290 nan 0.000 0.500 755 F N 1.526 121.464 119.950 -0.019 0.000 2.639 755 F HA 0.430 4.958 4.527 0.003 0.000 0.302 755 F C 0.934 176.736 175.800 0.003 0.000 1.097 755 F CA -0.358 57.679 58.000 0.062 0.000 1.294 755 F CB 0.737 39.735 39.000 -0.004 0.000 1.027 755 F HN 0.120 nan 8.300 nan 0.000 0.550 756 N N 1.240 120.022 118.700 0.137 0.000 2.483 756 N HA 0.336 5.077 4.740 0.003 0.000 0.267 756 N C -1.630 173.954 175.510 0.123 0.000 0.998 756 N CA 0.034 53.193 53.050 0.183 0.000 0.918 756 N CB 1.851 40.489 38.487 0.251 0.000 1.215 756 N HN -0.192 nan 8.380 nan 0.000 0.500 757 V N 3.787 123.662 119.914 -0.065 0.000 2.326 757 V HA 0.316 4.437 4.120 0.003 0.000 0.281 757 V C -0.232 175.786 176.094 -0.126 0.000 1.015 757 V CA -0.981 61.179 62.300 -0.233 0.000 0.823 757 V CB 0.991 32.462 31.823 -0.586 0.000 1.009 757 V HN 0.553 nan 8.190 nan 0.000 0.436 758 N N 3.594 122.298 118.700 0.008 0.000 2.500 758 N HA 0.240 4.982 4.740 0.003 0.000 0.236 758 N C -0.178 175.222 175.510 -0.183 0.000 1.022 758 N CA -0.204 52.866 53.050 0.034 0.000 0.935 758 N CB 1.923 40.468 38.487 0.096 0.000 1.147 758 N HN 0.426 nan 8.380 nan 0.000 0.512 759 V N 2.017 121.726 119.914 -0.341 0.000 2.242 759 V HA 0.152 4.274 4.120 0.003 0.000 0.242 759 V C 0.759 176.312 176.094 -0.901 0.000 1.240 759 V CA -0.599 61.324 62.300 -0.628 0.000 1.211 759 V CB -0.781 30.613 31.823 -0.715 0.000 1.338 759 V HN 0.571 nan 8.190 nan 0.000 0.499 760 A N 5.080 127.491 122.820 -0.681 0.000 2.316 760 A HA 0.448 4.770 4.320 0.003 0.000 0.311 760 A C -0.339 177.058 177.584 -0.311 0.000 1.339 760 A CA -0.541 51.097 52.037 -0.665 0.000 0.960 760 A CB -0.055 18.619 19.000 -0.544 0.000 1.152 760 A HN 0.792 nan 8.150 nan 0.000 0.547 761 W N 2.399 123.625 121.300 -0.124 0.000 2.303 761 W HA 0.454 5.116 4.660 0.003 0.000 0.318 761 W C 0.551 177.116 176.519 0.076 0.000 1.362 761 W CA 0.054 57.397 57.345 -0.004 0.000 1.234 761 W CB 0.988 30.501 29.460 0.089 0.000 1.248 761 W HN 0.821 nan 8.180 nan 0.000 0.546 762 A N 2.149 125.168 122.820 0.332 0.000 2.354 762 A HA 0.863 5.185 4.320 0.003 0.000 0.321 762 A C 0.630 178.311 177.584 0.162 0.000 1.125 762 A CA -0.063 52.110 52.037 0.226 0.000 0.799 762 A CB 1.474 20.583 19.000 0.182 0.000 1.293 762 A HN 1.314 nan 8.150 nan 0.000 0.452 763 G N -0.812 108.061 108.800 0.122 0.000 2.184 763 G HA2 0.389 4.351 3.960 0.003 0.000 0.206 763 G HA3 0.389 4.351 3.960 0.003 0.000 0.206 763 G C 1.642 176.580 174.900 0.065 0.000 0.995 763 G CA 0.678 45.826 45.100 0.080 0.000 0.651 763 G HN 3.027 nan 8.290 nan 0.000 0.511 764 G N -0.972 107.877 108.800 0.082 0.000 2.553 764 G HA2 0.028 3.989 3.960 0.003 0.000 0.242 764 G HA3 0.028 3.989 3.960 0.003 0.000 0.242 764 G C 0.398 175.338 174.900 0.067 0.000 1.277 764 G CA 0.205 45.348 45.100 0.072 0.000 0.910 764 G HN 1.121 nan 8.290 nan 0.000 0.576 765 L N 1.972 123.236 121.223 0.068 0.000 2.567 765 L HA 0.334 4.675 4.340 0.003 0.000 0.225 765 L C 0.656 177.554 176.870 0.046 0.000 1.119 765 L CA 0.719 55.607 54.840 0.080 0.000 0.871 765 L CB -0.358 41.764 42.059 0.105 0.000 1.036 765 L HN 0.530 nan 8.230 nan 0.000 0.459 766 D N 0.565 120.979 120.400 0.023 0.000 2.593 766 D HA 0.345 4.986 4.640 0.003 0.000 0.251 766 D C -2.131 174.161 176.300 -0.013 0.000 1.140 766 D CA -1.156 52.848 54.000 0.007 0.000 0.855 766 D CB 2.073 42.885 40.800 0.020 0.000 1.267 766 D HN -0.046 nan 8.370 nan 0.000 0.532 767 P HA 0.160 nan 4.420 nan 0.000 0.278 767 P C -2.697 174.562 177.300 -0.068 0.000 1.270 767 P CA -0.876 62.194 63.100 -0.051 0.000 0.800 767 P CB -0.762 30.900 31.700 -0.063 0.000 1.142 768 P HA 0.311 nan 4.420 nan 0.000 0.279 768 P C -0.526 176.687 177.300 -0.145 0.000 1.239 768 P CA -0.125 62.930 63.100 -0.075 0.000 0.789 768 P CB 0.295 31.866 31.700 -0.215 0.000 0.933 769 M N 2.893 122.373 119.600 -0.200 0.000 2.101 769 M HA 0.626 5.107 4.480 0.003 0.000 0.340 769 M C 0.279 176.337 176.300 -0.403 0.000 1.057 769 M CA 0.388 55.343 55.300 -0.575 0.000 0.984 769 M CB 0.396 32.218 32.600 -1.296 0.000 1.560 769 M HN 0.613 nan 8.290 nan 0.000 0.435 770 G N 2.290 110.928 108.800 -0.270 0.000 2.726 770 G HA2 0.215 4.177 3.960 0.003 0.000 0.198 770 G HA3 0.215 4.177 3.960 0.003 0.000 0.198 770 G C -0.253 174.554 174.900 -0.155 0.000 1.195 770 G CA -0.492 44.511 45.100 -0.160 0.000 0.951 770 G HN 0.417 nan 8.290 nan 0.000 0.532 771 D N 0.769 121.066 120.400 -0.173 0.000 2.116 771 D HA -0.044 4.597 4.640 0.003 0.000 0.193 771 D C -0.422 175.702 176.300 -0.294 0.000 0.998 771 D CA 1.723 55.551 54.000 -0.287 0.000 0.836 771 D CB -1.010 39.611 40.800 -0.298 0.000 0.951 771 D HN 0.149 nan 8.370 nan 0.000 0.449 772 P HA -0.055 nan 4.420 nan 0.000 0.219 772 P C 1.071 178.297 177.300 -0.124 0.000 1.150 772 P CA 1.171 64.174 63.100 -0.161 0.000 0.814 772 P CB 0.104 31.750 31.700 -0.090 0.000 0.787 773 E N -1.541 118.579 120.200 -0.133 0.000 2.072 773 E HA -0.151 4.201 4.350 0.003 0.000 0.190 773 E C 1.845 178.437 176.600 -0.014 0.000 0.982 773 E CA 1.202 57.504 56.400 -0.164 0.000 0.803 773 E CB -1.083 28.327 29.700 -0.482 0.000 0.755 773 E HN 0.326 nan 8.360 nan 0.000 0.453 774 Y N 0.364 120.606 120.300 -0.098 0.000 2.200 774 Y HA -0.065 4.486 4.550 0.002 0.000 0.290 774 Y C 2.001 177.879 175.900 -0.038 0.000 1.137 774 Y CA 0.936 59.044 58.100 0.013 0.000 1.163 774 Y CB -0.253 38.108 38.460 -0.164 0.000 0.988 774 Y HN -0.014 nan 8.280 nan 0.000 0.518 775 L N -1.123 120.051 121.223 -0.082 0.000 2.046 775 L HA -0.221 4.120 4.340 0.003 0.000 0.208 775 L C 2.640 179.514 176.870 0.007 0.000 1.077 775 L CA 1.136 55.893 54.840 -0.138 0.000 0.747 775 L CB -0.830 41.043 42.059 -0.310 0.000 0.896 775 L HN 0.194 nan 8.230 nan 0.000 0.432 776 A N 0.013 122.839 122.820 0.010 0.000 1.902 776 A HA -0.149 4.173 4.320 0.003 0.000 0.217 776 A C 2.541 180.172 177.584 0.077 0.000 1.181 776 A CA 1.644 53.707 52.037 0.043 0.000 0.623 776 A CB -0.696 18.325 19.000 0.034 0.000 0.818 776 A HN 0.389 nan 8.150 nan 0.000 0.443 777 A N -1.191 121.703 122.820 0.123 0.000 1.902 777 A HA -0.032 4.290 4.320 0.003 0.000 0.217 777 A C 1.952 179.566 177.584 0.050 0.000 1.181 777 A CA 1.575 53.652 52.037 0.066 0.000 0.623 777 A CB -0.732 18.291 19.000 0.037 0.000 0.818 777 A HN 0.440 nan 8.150 nan 0.000 0.443 778 F N -0.051 119.859 119.950 -0.066 0.000 2.102 778 F HA -0.124 4.404 4.527 0.002 0.000 0.298 778 F C 2.596 178.351 175.800 -0.075 0.000 1.105 778 F CA 1.739 59.697 58.000 -0.070 0.000 1.239 778 F CB -0.339 38.618 39.000 -0.072 0.000 0.991 778 F HN 0.120 nan 8.300 nan 0.000 0.474 779 R N -0.209 120.362 120.500 0.120 0.000 2.081 779 R HA -0.145 4.197 4.340 0.003 0.000 0.235 779 R C 2.121 178.419 176.300 -0.004 0.000 1.131 779 R CA 1.852 57.981 56.100 0.049 0.000 0.960 779 R CB -0.453 29.875 30.300 0.047 0.000 0.856 779 R HN 0.319 nan 8.270 nan 0.000 0.436 780 I N -1.070 119.488 120.570 -0.020 0.000 2.927 780 I HA -0.098 4.074 4.170 0.003 0.000 0.268 780 I C 1.725 177.785 176.117 -0.095 0.000 1.153 780 I CA 0.458 61.733 61.300 -0.042 0.000 1.459 780 I CB 0.414 38.400 38.000 -0.023 0.000 1.149 780 I HN -0.083 nan 8.210 nan 0.000 0.443 781 V N -0.766 119.059 119.914 -0.148 0.000 2.950 781 V HA 0.027 4.149 4.120 0.003 0.000 0.231 781 V C 2.061 177.954 176.094 -0.335 0.000 1.205 781 V CA 0.468 62.627 62.300 -0.235 0.000 1.239 781 V CB 0.590 32.259 31.823 -0.258 0.000 1.050 781 V HN 0.037 nan 8.190 nan 0.000 0.498 782 V N 0.244 119.920 119.914 -0.396 0.000 2.237 782 V HA -0.255 3.867 4.120 0.003 0.000 0.245 782 V C 2.554 178.373 176.094 -0.459 0.000 1.046 782 V CA 2.056 64.021 62.300 -0.558 0.000 1.007 782 V CB -0.633 30.602 31.823 -0.981 0.000 0.638 782 V HN 0.370 nan 8.190 nan 0.000 0.445 783 M N -0.590 118.792 119.600 -0.364 0.000 2.099 783 M HA -0.030 4.451 4.480 0.003 0.000 0.262 783 M C 0.172 176.372 176.300 -0.166 0.000 1.067 783 M CA 1.868 57.038 55.300 -0.216 0.000 1.124 783 M CB -2.563 29.984 32.600 -0.089 0.000 1.353 783 M HN 0.273 nan 8.290 nan 0.000 0.410 784 P HA -0.060 nan 4.420 nan 0.000 0.216 784 P C 1.844 179.039 177.300 -0.175 0.000 1.153 784 P CA 1.205 64.233 63.100 -0.119 0.000 0.848 784 P CB -0.124 31.521 31.700 -0.091 0.000 0.787 785 I N -0.764 119.606 120.570 -0.333 0.000 2.315 785 I HA -0.217 3.955 4.170 0.003 0.000 0.248 785 I C 2.286 178.122 176.117 -0.469 0.000 1.117 785 I CA 1.322 62.266 61.300 -0.595 0.000 1.404 785 I CB -0.749 36.660 38.000 -0.985 0.000 1.071 785 I HN -0.082 nan 8.210 nan 0.000 0.419 786 A N 0.937 123.560 122.820 -0.327 0.000 1.902 786 A HA -0.198 4.124 4.320 0.003 0.000 0.217 786 A C 2.394 179.970 177.584 -0.013 0.000 1.181 786 A CA 1.422 53.363 52.037 -0.161 0.000 0.623 786 A CB -0.525 18.377 19.000 -0.163 0.000 0.818 786 A HN 0.315 nan 8.150 nan 0.000 0.443 787 R N -0.882 119.597 120.500 -0.036 0.000 2.115 787 R HA -0.108 4.234 4.340 0.003 0.000 0.230 787 R C 2.232 178.572 176.300 0.066 0.000 1.111 787 R CA 1.366 57.477 56.100 0.018 0.000 0.976 787 R CB -0.210 30.093 30.300 0.004 0.000 0.870 787 R HN 0.789 nan 8.270 nan 0.000 0.445 788 E N 0.188 120.442 120.200 0.089 0.000 2.072 788 E HA -0.195 4.157 4.350 0.003 0.000 0.191 788 E C 1.590 178.403 176.600 0.354 0.000 0.985 788 E CA 0.885 57.414 56.400 0.214 0.000 0.801 788 E CB -0.069 29.814 29.700 0.305 0.000 0.750 788 E HN 0.193 nan 8.360 nan 0.000 0.452 789 F N 1.257 121.327 119.950 0.200 0.000 2.134 789 F HA -0.033 4.496 4.527 0.003 0.000 0.299 789 F C 0.878 176.769 175.800 0.153 0.000 1.097 789 F CA 1.603 59.769 58.000 0.275 0.000 1.264 789 F CB -0.030 39.067 39.000 0.161 0.000 1.001 789 F HN -0.086 nan 8.300 nan 0.000 0.479 790 S N 0.908 116.642 115.700 0.057 0.000 3.634 790 S HA -0.107 4.364 4.470 0.003 0.000 0.501 790 S C -2.466 172.022 174.600 -0.186 0.000 0.789 790 S CA 0.098 58.264 58.200 -0.058 0.000 1.378 790 S CB -1.251 61.911 63.200 -0.064 0.000 0.896 790 S HN 0.377 nan 8.310 nan 0.000 0.703 791 P HA 0.392 nan 4.420 nan 0.000 0.281 791 P C 0.389 177.668 177.300 -0.034 0.000 1.249 791 P CA -0.396 62.685 63.100 -0.031 0.000 0.810 791 P CB 0.710 32.529 31.700 0.198 0.000 1.008 792 D N 0.668 121.038 120.400 -0.049 0.000 2.224 792 D HA 0.056 4.697 4.640 0.003 0.000 0.205 792 D C 0.611 176.904 176.300 -0.012 0.000 0.965 792 D CA 1.221 55.200 54.000 -0.034 0.000 0.852 792 D CB 0.370 41.142 40.800 -0.047 0.000 0.947 792 D HN 0.260 nan 8.370 nan 0.000 0.494 793 L N -0.239 120.984 121.223 -0.000 0.000 2.556 793 L HA 0.282 4.624 4.340 0.003 0.000 0.257 793 L C -1.857 175.018 176.870 0.009 0.000 0.955 793 L CA -0.618 54.221 54.840 -0.003 0.000 0.850 793 L CB 2.542 44.580 42.059 -0.035 0.000 1.398 793 L HN -0.387 nan 8.230 nan 0.000 0.412 794 V N 4.378 124.297 119.914 0.008 0.000 2.444 794 V HA 0.487 4.608 4.120 0.003 0.000 0.294 794 V C -0.328 175.752 176.094 -0.023 0.000 1.022 794 V CA -0.462 61.840 62.300 0.003 0.000 0.850 794 V CB 1.593 33.432 31.823 0.027 0.000 0.992 794 V HN 0.512 nan 8.190 nan 0.000 0.426 795 L N 4.929 126.121 121.223 -0.051 0.000 2.309 795 L HA 0.678 5.020 4.340 0.003 0.000 0.282 795 L C -0.596 176.207 176.870 -0.113 0.000 1.036 795 L CA -0.745 54.049 54.840 -0.076 0.000 0.806 795 L CB 2.008 44.019 42.059 -0.080 0.000 1.220 795 L HN 0.377 nan 8.230 nan 0.000 0.429 796 V N 1.583 121.392 119.914 -0.174 0.000 2.409 796 V HA 0.238 4.360 4.120 0.003 0.000 0.291 796 V C 0.142 176.006 176.094 -0.382 0.000 1.020 796 V CA -0.532 61.570 62.300 -0.329 0.000 0.848 796 V CB 1.660 33.174 31.823 -0.515 0.000 0.990 796 V HN 0.740 nan 8.190 nan 0.000 0.430 797 S N 4.196 119.681 115.700 -0.359 0.000 2.498 797 S HA 0.398 4.870 4.470 0.003 0.000 0.314 797 S C 0.585 174.802 174.600 -0.640 0.000 1.141 797 S CA -0.173 57.792 58.200 -0.391 0.000 1.087 797 S CB 0.301 63.351 63.200 -0.250 0.000 1.178 797 S HN 0.943 nan 8.310 nan 0.000 0.533 798 A N 3.891 126.296 122.820 -0.692 0.000 2.969 798 A HA 0.611 4.933 4.320 0.003 0.000 0.328 798 A C 0.761 177.846 177.584 -0.831 0.000 1.355 798 A CA -0.634 50.851 52.037 -0.920 0.000 1.018 798 A CB -0.178 18.479 19.000 -0.572 0.000 1.159 798 A HN 0.713 nan 8.150 nan 0.000 0.505 799 G N -0.587 107.871 108.800 -0.569 0.000 2.448 799 G HA2 0.509 4.471 3.960 0.003 0.000 0.285 799 G HA3 0.509 4.471 3.960 0.003 0.000 0.285 799 G C -0.275 174.296 174.900 -0.548 0.000 1.176 799 G CA -0.416 44.427 45.100 -0.429 0.000 0.852 799 G HN 0.493 nan 8.290 nan 0.000 0.530 800 F N -0.067 119.903 119.950 0.034 0.000 2.791 800 F HA 0.161 4.690 4.527 0.002 0.000 0.308 800 F C 1.126 176.882 175.800 -0.074 0.000 1.138 800 F CA -0.632 57.292 58.000 -0.127 0.000 1.294 800 F CB 0.967 39.834 39.000 -0.221 0.000 0.975 800 F HN 0.451 nan 8.300 nan 0.000 0.512 801 D N 0.069 120.446 120.400 -0.038 0.000 2.349 801 D HA -0.020 4.622 4.640 0.003 0.000 0.224 801 D C 1.679 177.829 176.300 -0.250 0.000 1.029 801 D CA 0.459 54.190 54.000 -0.449 0.000 0.879 801 D CB -0.138 40.568 40.800 -0.157 0.000 0.906 801 D HN 0.231 nan 8.370 nan 0.000 0.528 802 A N -0.005 122.870 122.820 0.091 0.000 2.275 802 A HA 0.535 4.857 4.320 0.003 0.000 0.212 802 A C 1.298 179.039 177.584 0.262 0.000 1.201 802 A CA 0.117 52.254 52.037 0.166 0.000 0.843 802 A CB -0.278 18.849 19.000 0.211 0.000 0.873 802 A HN 0.311 nan 8.150 nan 0.000 0.492 803 A N 0.468 123.533 122.820 0.409 0.000 2.462 803 A HA 0.417 4.739 4.320 0.003 0.000 0.243 803 A C 0.339 178.146 177.584 0.372 0.000 1.076 803 A CA -0.234 52.085 52.037 0.470 0.000 0.773 803 A CB -0.068 19.244 19.000 0.520 0.000 1.010 803 A HN 0.406 nan 8.150 nan 0.000 0.493 804 E N 0.676 121.014 120.200 0.230 0.000 2.652 804 E HA 0.285 4.637 4.350 0.003 0.000 0.255 804 E C 1.155 177.829 176.600 0.124 0.000 0.952 804 E CA 1.902 58.404 56.400 0.169 0.000 0.947 804 E CB -0.222 29.577 29.700 0.165 0.000 0.912 804 E HN 1.463 nan 8.360 nan 0.000 0.489 805 G N 3.989 112.820 108.800 0.051 0.000 2.421 805 G HA2 -0.187 3.774 3.960 0.003 0.000 0.188 805 G HA3 -0.187 3.774 3.960 0.003 0.000 0.188 805 G C -0.557 174.169 174.900 -0.289 0.000 1.001 805 G CA -0.059 44.968 45.100 -0.123 0.000 0.693 805 G HN 0.649 nan 8.290 nan 0.000 0.479 806 H N 2.234 121.334 119.070 0.051 0.000 2.552 806 H HA 0.554 5.112 4.556 0.003 0.000 0.311 806 H C -2.324 173.049 175.328 0.074 0.000 1.071 806 H CA -1.392 54.706 56.048 0.082 0.000 1.307 806 H CB 1.396 31.243 29.762 0.142 0.000 1.416 806 H HN 0.198 nan 8.280 nan 0.000 0.464 807 P HA 0.121 nan 4.420 nan 0.000 0.276 807 P C 0.691 178.090 177.300 0.164 0.000 1.252 807 P CA -0.277 62.903 63.100 0.133 0.000 0.802 807 P CB 0.991 32.759 31.700 0.113 0.000 1.035 808 A N 3.748 126.651 122.820 0.139 0.000 1.826 808 A HA -0.257 4.065 4.320 0.003 0.000 0.267 808 A C -0.292 177.425 177.584 0.221 0.000 2.510 808 A CA 3.032 55.161 52.037 0.153 0.000 0.865 808 A CB -2.966 16.115 19.000 0.135 0.000 0.830 808 A HN 0.604 nan 8.150 nan 0.000 0.508 809 P HA -0.092 nan 4.420 nan 0.000 0.216 809 P C 0.674 178.174 177.300 0.333 0.000 1.150 809 P CA 1.444 64.698 63.100 0.256 0.000 0.837 809 P CB -0.211 31.594 31.700 0.175 0.000 0.786 810 L N -2.193 119.232 121.223 0.337 0.000 3.017 810 L HA 0.545 4.887 4.340 0.003 0.000 0.255 810 L C 1.425 178.529 176.870 0.390 0.000 1.247 810 L CA 0.311 55.385 54.840 0.390 0.000 1.038 810 L CB 0.337 42.618 42.059 0.370 0.000 1.380 810 L HN 0.086 nan 8.230 nan 0.000 0.548 811 G N -1.509 107.496 108.800 0.343 0.000 2.440 811 G HA2 0.352 4.313 3.960 0.003 0.000 0.114 811 G HA3 0.352 4.313 3.960 0.003 0.000 0.114 811 G C 0.625 175.485 174.900 -0.067 0.000 0.940 811 G CA 0.375 45.523 45.100 0.079 0.000 1.305 811 G HN 0.339 nan 8.290 nan 0.000 0.525 812 G N -0.615 108.209 108.800 0.039 0.000 2.175 812 G HA2 -0.238 3.723 3.960 0.003 0.000 0.244 812 G HA3 -0.238 3.723 3.960 0.003 0.000 0.244 812 G C 0.305 175.203 174.900 -0.003 0.000 0.982 812 G CA 0.775 45.897 45.100 0.036 0.000 0.641 812 G HN 0.903 nan 8.290 nan 0.000 0.527 813 Y N -1.279 118.826 120.300 -0.325 0.000 2.596 813 Y HA 0.619 5.171 4.550 0.002 0.000 0.326 813 Y C 1.189 176.734 175.900 -0.592 0.000 1.167 813 Y CA -0.973 56.886 58.100 -0.400 0.000 1.246 813 Y CB 1.437 39.795 38.460 -0.170 0.000 1.347 813 Y HN 0.182 nan 8.280 nan 0.000 0.515 814 H N -0.883 118.234 119.070 0.078 0.000 2.767 814 H HA 0.248 4.806 4.556 0.003 0.000 0.235 814 H C -0.861 174.435 175.328 -0.052 0.000 1.256 814 H CA -0.323 55.740 56.048 0.025 0.000 0.957 814 H CB 0.040 29.794 29.762 -0.013 0.000 2.117 814 H HN 0.134 nan 8.280 nan 0.000 0.602 815 V N 1.678 121.556 119.914 -0.061 0.000 2.811 815 V HA 0.203 4.325 4.120 0.003 0.000 0.302 815 V C 0.815 176.851 176.094 -0.096 0.000 1.063 815 V CA -0.218 61.909 62.300 -0.288 0.000 1.088 815 V CB 1.393 32.731 31.823 -0.808 0.000 0.982 815 V HN 0.629 nan 8.190 nan 0.000 0.485 816 S N 2.772 118.393 115.700 -0.132 0.000 2.621 816 S HA 0.695 5.167 4.470 0.003 0.000 0.302 816 S C 1.045 175.715 174.600 0.117 0.000 1.093 816 S CA -0.122 58.111 58.200 0.054 0.000 1.017 816 S CB 1.830 65.090 63.200 0.101 0.000 1.077 816 S HN 1.082 nan 8.310 nan 0.000 0.517 817 A N 2.070 124.998 122.820 0.179 0.000 1.884 817 A HA -0.185 4.137 4.320 0.003 0.000 0.219 817 A C 2.094 179.771 177.584 0.155 0.000 1.197 817 A CA 2.133 54.273 52.037 0.171 0.000 0.637 817 A CB -1.155 17.875 19.000 0.051 0.000 0.827 817 A HN 0.925 nan 8.150 nan 0.000 0.450 818 K N -1.271 119.206 120.400 0.129 0.000 2.097 818 K HA -0.156 4.166 4.320 0.003 0.000 0.206 818 K C 2.186 178.972 176.600 0.311 0.000 1.049 818 K CA 1.235 57.628 56.287 0.175 0.000 0.933 818 K CB -0.543 32.003 32.500 0.076 0.000 0.717 818 K HN 0.636 nan 8.250 nan 0.000 0.442 819 C N 0.505 119.960 119.300 0.257 0.000 2.432 819 C HA -0.135 4.326 4.460 0.003 0.000 0.277 819 C C 2.329 177.148 174.990 -0.285 0.000 1.249 819 C CA 0.677 59.639 59.018 -0.093 0.000 1.725 819 C CB -1.078 26.436 27.740 -0.378 0.000 2.028 819 C HN 0.382 nan 8.230 nan 0.000 0.477 820 F N 1.716 121.555 119.950 -0.186 0.000 2.095 820 F HA 0.033 4.561 4.527 0.003 0.000 0.298 820 F C 2.627 178.359 175.800 -0.113 0.000 1.104 820 F CA 1.863 59.682 58.000 -0.302 0.000 1.232 820 F CB -1.399 37.524 39.000 -0.128 0.000 0.987 820 F HN 0.346 nan 8.300 nan 0.000 0.475 821 G N -1.529 107.391 108.800 0.201 0.000 2.440 821 G HA2 -0.346 3.616 3.960 0.003 0.000 0.218 821 G HA3 -0.346 3.616 3.960 0.003 0.000 0.218 821 G C 1.608 176.639 174.900 0.218 0.000 1.154 821 G CA 1.034 46.253 45.100 0.198 0.000 0.767 821 G HN 0.379 nan 8.290 nan 0.000 0.552 822 Y N 0.907 121.228 120.300 0.035 0.000 2.263 822 Y HA 0.124 4.675 4.550 0.003 0.000 0.292 822 Y C 2.900 178.734 175.900 -0.110 0.000 1.130 822 Y CA 0.914 59.022 58.100 0.013 0.000 1.179 822 Y CB -0.210 38.291 38.460 0.069 0.000 0.998 822 Y HN 0.128 nan 8.280 nan 0.000 0.532 823 M N -1.077 118.327 119.600 -0.327 0.000 2.080 823 M HA -0.257 4.225 4.480 0.003 0.000 0.260 823 M C 1.952 178.273 176.300 0.035 0.000 1.068 823 M CA 2.265 57.202 55.300 -0.605 0.000 1.109 823 M CB -0.829 31.177 32.600 -0.991 0.000 1.342 823 M HN 0.135 nan 8.290 nan 0.000 0.405 824 T N 0.037 114.733 114.554 0.235 0.000 2.665 824 T HA -0.252 4.100 4.350 0.003 0.000 0.268 824 T C 1.775 176.627 174.700 0.253 0.000 1.035 824 T CA 1.583 63.936 62.100 0.422 0.000 1.151 824 T CB -0.364 68.763 68.868 0.432 0.000 0.862 824 T HN 0.464 nan 8.240 nan 0.000 0.438 825 Q N 0.459 120.353 119.800 0.158 0.000 2.124 825 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 825 Q C 2.386 178.421 176.000 0.058 0.000 0.977 825 Q CA 1.389 57.261 55.803 0.116 0.000 0.850 825 Q CB -0.086 28.744 28.738 0.153 0.000 0.901 825 Q HN 0.642 nan 8.270 nan 0.000 0.429 826 Q N -0.048 119.739 119.800 -0.023 0.000 2.079 826 Q HA -0.118 4.223 4.340 0.003 0.000 0.200 826 Q C 2.214 178.296 176.000 0.138 0.000 0.974 826 Q CA 1.113 56.927 55.803 0.019 0.000 0.840 826 Q CB -0.037 28.709 28.738 0.014 0.000 0.898 826 Q HN 0.400 nan 8.270 nan 0.000 0.430 827 L N -0.056 121.310 121.223 0.238 0.000 2.191 827 L HA -0.162 4.180 4.340 0.003 0.000 0.212 827 L C 2.336 179.290 176.870 0.141 0.000 1.103 827 L CA 0.791 55.759 54.840 0.214 0.000 0.769 827 L CB -0.313 41.922 42.059 0.293 0.000 0.908 827 L HN 0.328 nan 8.230 nan 0.000 0.438 828 M N -0.261 119.422 119.600 0.138 0.000 2.267 828 M HA -0.181 4.300 4.480 0.003 0.000 0.263 828 M C 1.476 177.825 176.300 0.081 0.000 1.063 828 M CA 1.286 56.651 55.300 0.108 0.000 1.090 828 M CB -0.342 32.325 32.600 0.112 0.000 1.392 828 M HN 0.255 nan 8.290 nan 0.000 0.422 829 N N 0.567 119.312 118.700 0.075 0.000 2.609 829 N HA 0.059 4.800 4.740 0.003 0.000 0.190 829 N C 0.025 175.564 175.510 0.049 0.000 1.157 829 N CA 0.716 53.800 53.050 0.057 0.000 0.918 829 N CB -0.206 38.311 38.487 0.050 0.000 0.978 829 N HN 0.344 nan 8.380 nan 0.000 0.448 830 L N -0.637 120.619 121.223 0.055 0.000 2.334 830 L HA 0.513 4.855 4.340 0.003 0.000 0.272 830 L C 0.839 177.734 176.870 0.041 0.000 1.020 830 L CA -0.958 53.908 54.840 0.044 0.000 0.812 830 L CB 1.260 43.346 42.059 0.045 0.000 1.264 830 L HN -0.071 nan 8.230 nan 0.000 0.439 831 A N 1.815 124.653 122.820 0.030 0.000 2.791 831 A HA -0.066 4.255 4.320 0.003 0.000 0.292 831 A C 1.277 178.875 177.584 0.024 0.000 1.487 831 A CA 0.891 52.941 52.037 0.021 0.000 0.760 831 A CB -2.150 16.866 19.000 0.026 0.000 1.031 831 A HN 1.745 nan 8.150 nan 0.000 0.503 832 G N -2.132 106.683 108.800 0.025 0.000 2.186 832 G HA2 0.191 4.153 3.960 0.003 0.000 0.266 832 G HA3 0.191 4.153 3.960 0.003 0.000 0.266 832 G C 1.248 176.170 174.900 0.038 0.000 0.982 832 G CA 1.142 46.259 45.100 0.028 0.000 0.670 832 G HN 2.995 nan 8.290 nan 0.000 0.533 833 G N -1.757 107.070 108.800 0.045 0.000 2.176 833 G HA2 0.212 4.174 3.960 0.003 0.000 0.232 833 G HA3 0.212 4.174 3.960 0.003 0.000 0.232 833 G C 0.687 175.622 174.900 0.059 0.000 0.986 833 G CA 1.076 46.210 45.100 0.057 0.000 0.643 833 G HN 2.239 nan 8.290 nan 0.000 0.522 834 A N 0.558 123.406 122.820 0.047 0.000 2.666 834 A HA 0.631 4.953 4.320 0.003 0.000 0.301 834 A C 0.220 177.830 177.584 0.044 0.000 1.470 834 A CA 0.427 52.490 52.037 0.042 0.000 1.159 834 A CB 0.207 19.223 19.000 0.025 0.000 1.116 834 A HN 1.129 nan 8.150 nan 0.000 0.548 835 V N 3.454 123.405 119.914 0.062 0.000 2.531 835 V HA 0.425 4.547 4.120 0.003 0.000 0.301 835 V C -0.506 175.633 176.094 0.075 0.000 1.034 835 V CA -0.504 61.839 62.300 0.071 0.000 0.865 835 V CB 1.900 33.788 31.823 0.108 0.000 0.995 835 V HN 0.467 nan 8.190 nan 0.000 0.424 836 V N 6.155 126.093 119.914 0.040 0.000 2.443 836 V HA 0.479 4.600 4.120 0.003 0.000 0.293 836 V C -0.284 175.798 176.094 -0.021 0.000 1.021 836 V CA -0.461 61.856 62.300 0.028 0.000 0.848 836 V CB 1.690 33.508 31.823 -0.008 0.000 0.998 836 V HN 0.639 nan 8.190 nan 0.000 0.424 837 L N 3.968 125.189 121.223 -0.004 0.000 2.325 837 L HA 0.879 5.221 4.340 0.003 0.000 0.279 837 L C 0.329 177.017 176.870 -0.304 0.000 1.054 837 L CA -0.463 54.295 54.840 -0.137 0.000 0.804 837 L CB 1.625 43.702 42.059 0.029 0.000 1.200 837 L HN 0.700 nan 8.230 nan 0.000 0.436 838 A N 3.815 126.435 122.820 -0.334 0.000 2.343 838 A HA 0.490 4.811 4.320 0.003 0.000 0.316 838 A C -0.507 176.858 177.584 -0.364 0.000 1.104 838 A CA -0.573 51.267 52.037 -0.330 0.000 0.768 838 A CB 1.327 20.211 19.000 -0.195 0.000 1.213 838 A HN 0.745 nan 8.150 nan 0.000 0.456 839 L N 2.652 123.670 121.223 -0.342 0.000 2.540 839 L HA 0.063 4.405 4.340 0.003 0.000 0.276 839 L C 0.456 177.218 176.870 -0.179 0.000 1.212 839 L CA 0.464 55.174 54.840 -0.216 0.000 0.893 839 L CB 0.384 42.409 42.059 -0.057 0.000 1.138 839 L HN 0.875 nan 8.230 nan 0.000 0.491 840 E N 3.255 123.318 120.200 -0.229 0.000 3.880 840 E HA 0.323 4.674 4.350 0.003 0.000 0.303 840 E C 0.271 176.833 176.600 -0.064 0.000 0.829 840 E CA 0.018 56.300 56.400 -0.198 0.000 1.350 840 E CB -0.284 29.148 29.700 -0.446 0.000 2.520 840 E HN 0.694 nan 8.360 nan 0.000 0.506 841 G N -0.954 107.827 108.800 -0.033 0.000 2.532 841 G HA2 0.487 4.449 3.960 0.003 0.000 0.291 841 G HA3 0.487 4.449 3.960 0.003 0.000 0.291 841 G C -0.158 174.807 174.900 0.109 0.000 1.349 841 G CA -0.020 45.143 45.100 0.105 0.000 1.038 841 G HN 0.544 nan 8.290 nan 0.000 0.518 842 G N -1.803 107.104 108.800 0.178 0.000 3.444 842 G HA2 0.227 4.189 3.960 0.003 0.000 0.685 842 G HA3 0.227 4.189 3.960 0.003 0.000 0.685 842 G C -0.196 174.947 174.900 0.404 0.000 1.145 842 G CA 0.500 45.755 45.100 0.259 0.000 0.973 842 G HN 1.882 nan 8.290 nan 0.000 0.525 843 H N 0.137 119.438 119.070 0.385 0.000 3.233 843 H HA 0.464 5.022 4.556 0.003 0.000 0.263 843 H C 0.452 175.892 175.328 0.188 0.000 1.168 843 H CA 0.284 56.460 56.048 0.214 0.000 1.159 843 H CB 0.797 30.633 29.762 0.124 0.000 1.593 843 H HN 0.500 nan 8.280 nan 0.000 0.580 844 D N 1.336 121.629 120.400 -0.178 0.000 2.343 844 D HA 0.050 4.692 4.640 0.003 0.000 0.255 844 D C 1.153 177.412 176.300 -0.069 0.000 1.187 844 D CA -0.234 53.571 54.000 -0.326 0.000 0.875 844 D CB 1.076 41.531 40.800 -0.574 0.000 1.136 844 D HN 0.339 nan 8.370 nan 0.000 0.469 845 L N 2.776 123.988 121.223 -0.018 0.000 2.056 845 L HA -0.107 4.235 4.340 0.003 0.000 0.207 845 L C 2.566 179.449 176.870 0.022 0.000 1.078 845 L CA 1.421 56.286 54.840 0.042 0.000 0.749 845 L CB -0.892 41.212 42.059 0.074 0.000 0.901 845 L HN 0.625 nan 8.230 nan 0.000 0.433 846 T N -1.980 112.569 114.554 -0.007 0.000 2.777 846 T HA -0.111 4.241 4.350 0.003 0.000 0.266 846 T C 1.991 176.683 174.700 -0.013 0.000 1.040 846 T CA 1.020 63.114 62.100 -0.011 0.000 1.141 846 T CB -0.246 68.612 68.868 -0.018 0.000 0.868 846 T HN 0.274 nan 8.240 nan 0.000 0.444 847 A N 2.552 125.366 122.820 -0.009 0.000 1.908 847 A HA 0.071 4.392 4.320 0.003 0.000 0.218 847 A C 2.487 180.078 177.584 0.012 0.000 1.181 847 A CA 1.799 53.853 52.037 0.029 0.000 0.627 847 A CB -0.963 18.078 19.000 0.069 0.000 0.818 847 A HN 0.882 nan 8.150 nan 0.000 0.445 848 I N -2.569 118.038 120.570 0.062 0.000 2.394 848 I HA -0.197 3.974 4.170 0.003 0.000 0.251 848 I C 2.243 178.315 176.117 -0.076 0.000 1.136 848 I CA 1.547 62.873 61.300 0.043 0.000 1.425 848 I CB -0.913 37.228 38.000 0.236 0.000 1.079 848 I HN 0.260 nan 8.210 nan 0.000 0.425 849 C N 1.788 121.073 119.300 -0.026 0.000 2.476 849 C HA -0.084 4.377 4.460 0.003 0.000 0.278 849 C C 2.464 177.391 174.990 -0.105 0.000 1.274 849 C CA 0.809 59.802 59.018 -0.041 0.000 1.713 849 C CB -1.057 26.678 27.740 -0.009 0.000 2.039 849 C HN 0.561 nan 8.230 nan 0.000 0.484 850 D N 1.534 121.877 120.400 -0.095 0.000 2.092 850 D HA -0.127 4.515 4.640 0.003 0.000 0.193 850 D C 2.329 178.526 176.300 -0.171 0.000 0.994 850 D CA 1.961 55.903 54.000 -0.098 0.000 0.828 850 D CB -0.750 40.021 40.800 -0.049 0.000 0.963 850 D HN 0.490 nan 8.370 nan 0.000 0.450 851 A N 0.899 123.540 122.820 -0.298 0.000 1.883 851 A HA -0.196 4.126 4.320 0.003 0.000 0.217 851 A C 2.442 179.624 177.584 -0.669 0.000 1.186 851 A CA 2.396 54.071 52.037 -0.602 0.000 0.624 851 A CB -0.670 17.536 19.000 -1.323 0.000 0.822 851 A HN 0.244 nan 8.150 nan 0.000 0.444 852 S N -0.420 114.930 115.700 -0.584 0.000 2.382 852 S HA -0.191 4.280 4.470 0.003 0.000 0.228 852 S C 1.902 176.278 174.600 -0.374 0.000 1.027 852 S CA 1.323 59.302 58.200 -0.368 0.000 0.991 852 S CB -0.335 62.796 63.200 -0.115 0.000 0.823 852 S HN 0.758 nan 8.310 nan 0.000 0.469 853 E N 1.700 121.751 120.200 -0.248 0.000 2.051 853 E HA -0.155 4.197 4.350 0.003 0.000 0.192 853 E C 2.228 178.747 176.600 -0.135 0.000 0.991 853 E CA 1.017 57.308 56.400 -0.181 0.000 0.799 853 E CB -0.323 29.300 29.700 -0.128 0.000 0.748 853 E HN 0.472 nan 8.360 nan 0.000 0.449 854 A N 0.779 123.539 122.820 -0.101 0.000 1.883 854 A HA -0.229 4.093 4.320 0.003 0.000 0.217 854 A C 2.543 180.140 177.584 0.021 0.000 1.186 854 A CA 1.655 53.679 52.037 -0.023 0.000 0.624 854 A CB -1.080 17.930 19.000 0.017 0.000 0.822 854 A HN 0.554 nan 8.150 nan 0.000 0.444 855 C N -1.335 117.977 119.300 0.020 0.000 2.429 855 C HA -0.044 4.418 4.460 0.003 0.000 0.277 855 C C 2.752 177.763 174.990 0.034 0.000 1.262 855 C CA 1.016 60.119 59.018 0.141 0.000 1.733 855 C CB -1.269 26.681 27.740 0.349 0.000 2.010 855 C HN 0.462 nan 8.230 nan 0.000 0.483 856 V N 1.363 121.182 119.914 -0.158 0.000 2.379 856 V HA -0.160 3.961 4.120 0.003 0.000 0.245 856 V C 2.745 178.817 176.094 -0.037 0.000 1.044 856 V CA 2.057 64.270 62.300 -0.145 0.000 1.036 856 V CB -1.326 30.330 31.823 -0.279 0.000 0.664 856 V HN 0.572 nan 8.190 nan 0.000 0.453 857 A N 0.381 123.178 122.820 -0.038 0.000 1.892 857 A HA -0.241 4.080 4.320 0.003 0.000 0.218 857 A C 2.451 180.055 177.584 0.033 0.000 1.188 857 A CA 2.520 54.553 52.037 -0.007 0.000 0.631 857 A CB -0.967 18.026 19.000 -0.011 0.000 0.822 857 A HN 0.600 nan 8.150 nan 0.000 0.447 858 A N -0.544 122.314 122.820 0.064 0.000 1.908 858 A HA -0.082 4.240 4.320 0.003 0.000 0.218 858 A C 2.175 179.825 177.584 0.110 0.000 1.181 858 A CA 1.596 53.697 52.037 0.107 0.000 0.627 858 A CB -0.617 18.476 19.000 0.156 0.000 0.818 858 A HN 0.498 nan 8.150 nan 0.000 0.445 859 L N -0.845 120.446 121.223 0.112 0.000 2.131 859 L HA -0.139 4.202 4.340 0.003 0.000 0.210 859 L C 2.299 179.223 176.870 0.090 0.000 1.092 859 L CA 0.814 55.728 54.840 0.124 0.000 0.759 859 L CB -0.381 41.770 42.059 0.154 0.000 0.903 859 L HN 0.370 nan 8.230 nan 0.000 0.435 860 L N -0.782 120.477 121.223 0.061 0.000 2.376 860 L HA -0.014 4.327 4.340 0.003 0.000 0.219 860 L C 1.548 178.437 176.870 0.030 0.000 1.133 860 L CA 0.927 55.788 54.840 0.035 0.000 0.816 860 L CB -0.359 41.706 42.059 0.010 0.000 0.933 860 L HN 0.502 nan 8.230 nan 0.000 0.449 861 G N -0.682 108.145 108.800 0.046 0.000 2.205 861 G HA2 -0.241 3.721 3.960 0.003 0.000 0.180 861 G HA3 -0.241 3.721 3.960 0.003 0.000 0.180 861 G C 0.190 175.116 174.900 0.043 0.000 1.004 861 G CA -0.103 45.024 45.100 0.045 0.000 0.670 861 G HN 0.363 nan 8.290 nan 0.000 0.496 862 N N 0.792 119.516 118.700 0.039 0.000 2.412 862 N HA 0.215 4.957 4.740 0.003 0.000 0.258 862 N C 0.125 175.675 175.510 0.067 0.000 1.236 862 N CA 0.396 53.469 53.050 0.039 0.000 0.882 862 N CB 0.305 38.808 38.487 0.027 0.000 1.066 862 N HN 0.474 nan 8.380 nan 0.000 0.465 863 R N 1.838 122.376 120.500 0.063 0.000 2.407 863 R HA 0.425 4.766 4.340 0.003 0.000 0.303 863 R C -0.392 175.952 176.300 0.074 0.000 0.981 863 R CA -0.842 55.314 56.100 0.094 0.000 0.905 863 R CB 1.575 31.924 30.300 0.083 0.000 1.099 863 R HN 0.297 nan 8.270 nan 0.000 0.459 864 V N 1.793 121.776 119.914 0.115 0.000 2.607 864 V HA 0.094 4.215 4.120 0.003 0.000 0.289 864 V C -0.042 176.009 176.094 -0.072 0.000 1.053 864 V CA -0.398 61.913 62.300 0.018 0.000 0.996 864 V CB 1.485 33.341 31.823 0.056 0.000 0.995 864 V HN 0.650 nan 8.190 nan 0.000 0.476 865 D N 5.391 125.697 120.400 -0.157 0.000 2.412 865 D HA 0.345 4.986 4.640 0.003 0.000 0.224 865 D C -1.322 174.804 176.300 -0.290 0.000 1.093 865 D CA -2.125 51.774 54.000 -0.168 0.000 0.850 865 D CB 1.892 42.611 40.800 -0.135 0.000 1.046 865 D HN 0.237 nan 8.370 nan 0.000 0.507 866 P HA -0.079 nan 4.420 nan 0.000 0.223 866 P C 1.511 178.734 177.300 -0.130 0.000 1.151 866 P CA 0.536 63.522 63.100 -0.189 0.000 0.787 866 P CB 0.438 32.095 31.700 -0.071 0.000 0.788 867 L N 0.482 121.632 121.223 -0.121 0.000 2.201 867 L HA -0.087 4.254 4.340 0.003 0.000 0.212 867 L C 2.730 179.498 176.870 -0.171 0.000 1.105 867 L CA 1.697 56.476 54.840 -0.102 0.000 0.775 867 L CB -1.252 40.767 42.059 -0.066 0.000 0.913 867 L HN 0.088 nan 8.230 nan 0.000 0.440 868 S N -1.205 114.346 115.700 -0.249 0.000 2.469 868 S HA -0.067 4.405 4.470 0.003 0.000 0.238 868 S C 0.785 175.167 174.600 -0.363 0.000 0.998 868 S CA 0.594 58.627 58.200 -0.279 0.000 0.957 868 S CB -0.175 62.847 63.200 -0.296 0.000 0.764 868 S HN 0.305 nan 8.310 nan 0.000 0.514 869 E N 1.137 121.034 120.200 -0.504 0.000 2.155 869 E HA 0.299 4.650 4.350 0.003 0.000 0.264 869 E C 0.057 176.463 176.600 -0.323 0.000 0.886 869 E CA -0.426 55.608 56.400 -0.609 0.000 0.752 869 E CB 1.535 30.390 29.700 -1.408 0.000 1.133 869 E HN 0.301 nan 8.360 nan 0.000 0.414 870 E N 1.706 121.785 120.200 -0.203 0.000 2.216 870 E HA -0.048 4.303 4.350 0.003 0.000 0.192 870 E C 1.650 178.234 176.600 -0.027 0.000 0.988 870 E CA 0.562 56.908 56.400 -0.091 0.000 0.834 870 E CB 0.148 29.801 29.700 -0.079 0.000 0.772 870 E HN 0.688 nan 8.360 nan 0.000 0.479 871 G N -0.074 108.709 108.800 -0.028 0.000 2.471 871 G HA2 -0.181 3.781 3.960 0.003 0.000 0.219 871 G HA3 -0.181 3.781 3.960 0.003 0.000 0.219 871 G C 0.673 175.740 174.900 0.279 0.000 1.125 871 G CA 0.035 45.193 45.100 0.097 0.000 0.775 871 G HN 0.201 nan 8.290 nan 0.000 0.548 872 W N 0.715 121.976 121.300 -0.066 0.000 3.345 872 W HA 0.404 5.066 4.660 0.002 0.000 0.282 872 W C 1.830 178.324 176.519 -0.042 0.000 1.302 872 W CA -0.778 56.532 57.345 -0.058 0.000 1.724 872 W CB 0.081 29.494 29.460 -0.077 0.000 1.104 872 W HN 0.203 nan 8.180 nan 0.000 0.694 873 K N -0.161 120.332 120.400 0.155 0.000 2.361 873 K HA -0.033 4.288 4.320 0.003 0.000 0.196 873 K C 0.958 177.591 176.600 0.054 0.000 1.039 873 K CA 0.155 56.490 56.287 0.081 0.000 1.001 873 K CB 0.212 32.736 32.500 0.041 0.000 0.795 873 K HN -0.112 nan 8.250 nan 0.000 0.495 874 Q N 1.896 121.729 119.800 0.054 0.000 2.352 874 Q HA 0.047 4.389 4.340 0.003 0.000 0.260 874 Q C -0.836 175.169 176.000 0.008 0.000 0.976 874 Q CA 0.439 56.255 55.803 0.021 0.000 0.881 874 Q CB 0.772 29.518 28.738 0.014 0.000 1.235 874 Q HN -0.109 nan 8.270 nan 0.000 0.419 875 K N 4.453 124.850 120.400 -0.004 0.000 2.237 875 K HA 0.280 4.602 4.320 0.003 0.000 0.270 875 K C -2.154 174.428 176.600 -0.029 0.000 1.015 875 K CA -1.703 54.577 56.287 -0.011 0.000 0.949 875 K CB 0.375 32.871 32.500 -0.008 0.000 0.976 875 K HN 0.581 nan 8.250 nan 0.000 0.472 876 P HA -0.062 nan 4.420 nan 0.000 0.265 876 P C -0.854 176.412 177.300 -0.057 0.000 1.193 876 P CA -0.228 62.838 63.100 -0.057 0.000 0.765 876 P CB 0.221 31.899 31.700 -0.035 0.000 0.823 877 N N 2.850 121.497 118.700 -0.089 0.000 2.307 877 N HA -0.081 4.661 4.740 0.003 0.000 0.230 877 N C 0.929 176.409 175.510 -0.050 0.000 1.297 877 N CA -0.066 52.938 53.050 -0.077 0.000 0.884 877 N CB 0.051 38.474 38.487 -0.107 0.000 1.115 877 N HN 0.155 nan 8.380 nan 0.000 0.436 878 L N 0.903 122.109 121.223 -0.030 0.000 2.156 878 L HA -0.019 4.323 4.340 0.003 0.000 0.208 878 L C 1.539 178.415 176.870 0.010 0.000 1.095 878 L CA 1.279 56.115 54.840 -0.005 0.000 0.770 878 L CB -1.684 40.374 42.059 -0.001 0.000 0.914 878 L HN 0.669 nan 8.230 nan 0.000 0.439 879 N N -0.148 118.551 118.700 -0.002 0.000 2.069 879 N HA -0.189 4.552 4.740 0.003 0.000 0.191 879 N C 1.934 177.489 175.510 0.074 0.000 1.031 879 N CA 1.368 54.433 53.050 0.026 0.000 0.852 879 N CB -0.008 38.481 38.487 0.002 0.000 1.018 879 N HN 0.330 nan 8.380 nan 0.000 0.423 880 A N 1.627 124.455 122.820 0.014 0.000 1.859 880 A HA -0.190 4.132 4.320 0.003 0.000 0.217 880 A C 2.150 179.861 177.584 0.213 0.000 1.198 880 A CA 1.345 53.454 52.037 0.121 0.000 0.629 880 A CB -0.998 17.918 19.000 -0.139 0.000 0.830 880 A HN 0.227 nan 8.150 nan 0.000 0.446 881 I N -1.185 119.441 120.570 0.093 0.000 2.143 881 I HA -0.364 3.808 4.170 0.003 0.000 0.245 881 I C 2.793 178.950 176.117 0.067 0.000 1.068 881 I CA 2.189 63.530 61.300 0.069 0.000 1.326 881 I CB -0.388 37.632 38.000 0.034 0.000 1.028 881 I HN 0.357 nan 8.210 nan 0.000 0.412 882 R N 0.603 121.144 120.500 0.068 0.000 2.070 882 R HA -0.146 4.195 4.340 0.003 0.000 0.233 882 R C 2.559 178.898 176.300 0.065 0.000 1.137 882 R CA 1.975 58.109 56.100 0.058 0.000 0.945 882 R CB -0.217 30.118 30.300 0.057 0.000 0.845 882 R HN 0.214 nan 8.270 nan 0.000 0.430 883 S N 0.648 116.415 115.700 0.112 0.000 2.374 883 S HA -0.172 4.300 4.470 0.003 0.000 0.227 883 S C 1.808 176.404 174.600 -0.008 0.000 1.037 883 S CA 1.401 59.656 58.200 0.091 0.000 1.024 883 S CB -0.253 63.106 63.200 0.265 0.000 0.861 883 S HN 0.267 nan 8.310 nan 0.000 0.456 884 L N 0.682 121.919 121.223 0.023 0.000 2.156 884 L HA -0.038 4.304 4.340 0.003 0.000 0.208 884 L C 2.630 179.487 176.870 -0.022 0.000 1.095 884 L CA 0.960 55.776 54.840 -0.040 0.000 0.770 884 L CB -0.426 41.633 42.059 -0.000 0.000 0.914 884 L HN 0.199 nan 8.230 nan 0.000 0.439 885 E N 0.700 120.904 120.200 0.006 0.000 2.085 885 E HA -0.216 4.135 4.350 0.003 0.000 0.194 885 E C 2.181 178.783 176.600 0.002 0.000 0.994 885 E CA 1.567 57.971 56.400 0.007 0.000 0.801 885 E CB -0.122 29.587 29.700 0.015 0.000 0.743 885 E HN 0.382 nan 8.360 nan 0.000 0.453 886 A N -0.167 122.653 122.820 -0.001 0.000 1.902 886 A HA -0.148 4.173 4.320 0.003 0.000 0.217 886 A C 2.485 180.066 177.584 -0.005 0.000 1.181 886 A CA 1.630 53.664 52.037 -0.005 0.000 0.623 886 A CB -0.756 18.239 19.000 -0.008 0.000 0.818 886 A HN 0.184 nan 8.150 nan 0.000 0.443 887 V N 0.297 120.196 119.914 -0.025 0.000 2.255 887 V HA -0.307 3.815 4.120 0.003 0.000 0.247 887 V C 2.431 178.564 176.094 0.064 0.000 1.051 887 V CA 2.182 64.486 62.300 0.006 0.000 1.018 887 V CB -0.807 30.962 31.823 -0.091 0.000 0.641 887 V HN 0.583 nan 8.190 nan 0.000 0.445 888 I N -0.255 120.330 120.570 0.024 0.000 2.118 888 I HA -0.323 3.848 4.170 0.003 0.000 0.241 888 I C 2.774 178.919 176.117 0.047 0.000 1.070 888 I CA 2.222 63.546 61.300 0.040 0.000 1.327 888 I CB -0.517 37.491 38.000 0.014 0.000 1.034 888 I HN 0.242 nan 8.210 nan 0.000 0.405 889 R N 0.851 121.364 120.500 0.021 0.000 2.080 889 R HA -0.178 4.164 4.340 0.003 0.000 0.236 889 R C 2.327 178.623 176.300 -0.008 0.000 1.137 889 R CA 2.006 58.108 56.100 0.003 0.000 0.943 889 R CB -0.367 29.931 30.300 -0.002 0.000 0.846 889 R HN 0.175 nan 8.270 nan 0.000 0.431 890 V N 0.565 120.476 119.914 -0.004 0.000 2.255 890 V HA -0.249 3.873 4.120 0.003 0.000 0.247 890 V C 2.206 178.258 176.094 -0.070 0.000 1.051 890 V CA 1.938 64.208 62.300 -0.050 0.000 1.018 890 V CB -0.660 31.121 31.823 -0.070 0.000 0.641 890 V HN 0.482 nan 8.190 nan 0.000 0.445 891 H N -0.009 119.145 119.070 0.140 0.000 2.551 891 H HA 0.021 4.579 4.556 0.003 0.000 0.266 891 H C 2.441 177.889 175.328 0.201 0.000 0.977 891 H CA 1.082 57.304 56.048 0.289 0.000 1.163 891 H CB -0.036 29.890 29.762 0.273 0.000 1.381 891 H HN 0.622 nan 8.280 nan 0.000 0.581 892 S N 0.585 116.355 115.700 0.116 0.000 2.462 892 S HA -0.183 4.289 4.470 0.003 0.000 0.243 892 S C 1.941 176.483 174.600 -0.096 0.000 1.003 892 S CA 1.199 59.417 58.200 0.031 0.000 0.970 892 S CB -0.059 63.136 63.200 -0.008 0.000 0.762 892 S HN 0.360 nan 8.310 nan 0.000 0.510 893 K N -0.304 119.928 120.400 -0.281 0.000 2.228 893 K HA 0.009 4.331 4.320 0.003 0.000 0.202 893 K C 0.952 177.132 176.600 -0.699 0.000 1.051 893 K CA 0.965 56.893 56.287 -0.599 0.000 0.960 893 K CB -0.039 31.880 32.500 -0.968 0.000 0.743 893 K HN 0.572 nan 8.250 nan 0.000 0.458 894 Y N -2.113 118.093 120.300 -0.157 0.000 2.581 894 Y HA 0.198 4.750 4.550 0.003 0.000 0.271 894 Y C -0.147 175.371 175.900 -0.635 0.000 1.100 894 Y CA -0.507 57.324 58.100 -0.448 0.000 1.281 894 Y CB 0.382 38.524 38.460 -0.531 0.000 1.237 894 Y HN -0.031 nan 8.280 nan 0.000 0.514 895 W N -0.096 121.250 121.300 0.077 0.000 2.656 895 W HA 0.575 5.236 4.660 0.002 0.000 0.327 895 W C 1.188 177.708 176.519 0.003 0.000 1.041 895 W CA -0.950 56.410 57.345 0.025 0.000 1.229 895 W CB 1.385 30.852 29.460 0.010 0.000 1.397 895 W HN -0.022 nan 8.180 nan 0.000 0.479 896 G N 0.583 109.505 108.800 0.204 0.000 2.432 896 G HA2 -0.304 3.658 3.960 0.003 0.000 0.219 896 G HA3 -0.304 3.658 3.960 0.003 0.000 0.219 896 G C 1.298 176.263 174.900 0.109 0.000 1.135 896 G CA 1.567 46.734 45.100 0.112 0.000 0.767 896 G HN 0.770 nan 8.290 nan 0.000 0.550 897 C N -0.800 118.583 119.300 0.138 0.000 2.472 897 C HA 0.329 4.790 4.460 0.003 0.000 0.278 897 C C 2.407 177.435 174.990 0.064 0.000 1.447 897 C CA 0.063 59.127 59.018 0.077 0.000 1.773 897 C CB -0.551 27.217 27.740 0.048 0.000 1.793 897 C HN 0.263 nan 8.230 nan 0.000 0.544 898 M N 0.673 120.338 119.600 0.108 0.000 2.502 898 M HA 0.146 4.627 4.480 0.003 0.000 0.243 898 M C 0.566 176.903 176.300 0.062 0.000 1.130 898 M CA 0.746 56.099 55.300 0.089 0.000 1.055 898 M CB -0.706 31.989 32.600 0.159 0.000 1.457 898 M HN 0.570 nan 8.290 nan 0.000 0.488 899 Q N 2.229 122.061 119.800 0.053 0.000 2.361 899 Q HA 0.456 4.797 4.340 0.003 0.000 0.250 899 Q C -0.053 175.956 176.000 0.014 0.000 1.023 899 Q CA -0.269 55.548 55.803 0.023 0.000 0.915 899 Q CB 0.906 29.651 28.738 0.012 0.000 1.238 899 Q HN 0.345 nan 8.270 nan 0.000 0.451 900 R N 0.000 120.504 120.500 0.007 0.000 2.786 900 R HA 0.000 4.342 4.340 0.003 0.000 0.208 900 R CA 0.000 56.102 56.100 0.003 0.000 0.921 900 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 900 R HN 0.000 nan 8.270 nan 0.000 0.535