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 2ium_1_A DATA FIRST_RESID 583 DATA SEQUENCE PEVATYHCGD NLLESYDIFA SLPNTNAAKV AAYCRLAAAG GVVSGTIQVT DATA SEQUENCE SYAGRWPKVG NSVTDGIKFA IVVSPPMDKD PRSNLSQWLG ATVFPAGATT DATA SEQUENCE ALFSPNPYGS LNTITTLPSI ASDWYVPESN LVTYTKIHFK PTGSQQLQLA DATA SEQUENCE SGELVVAAAK SPVQTTKYEL IYLGFTLKQN SSGTNFFDPN ASSDLSFLTP DATA SEQUENCE PIPFTYLGYY Q 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 583 P HA 0.000 nan 4.420 nan 0.000 0.216 583 P C 0.000 177.280 177.300 -0.034 0.000 1.155 583 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 583 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 584 E N 0.214 120.402 120.200 -0.020 0.000 2.031 584 E HA 0.026 4.375 4.350 -0.001 0.000 0.193 584 E C 0.040 176.641 176.600 0.001 0.000 0.994 584 E CA 1.165 57.560 56.400 -0.010 0.000 0.800 584 E CB 0.186 29.886 29.700 -0.000 0.000 0.752 584 E HN 0.296 nan 8.360 nan 0.000 0.447 585 V N 0.631 120.565 119.914 0.032 0.000 2.540 585 V HA 0.655 4.774 4.120 -0.001 0.000 0.302 585 V C -0.404 175.756 176.094 0.111 0.000 1.035 585 V CA -0.414 61.926 62.300 0.066 0.000 0.873 585 V CB 1.387 33.267 31.823 0.095 0.000 0.992 585 V HN 0.302 nan 8.190 nan 0.000 0.428 586 A N 3.138 126.039 122.820 0.135 0.000 2.380 586 A HA 0.979 5.298 4.320 -0.001 0.000 0.315 586 A C -0.075 177.791 177.584 0.471 0.000 1.101 586 A CA -0.422 51.770 52.037 0.258 0.000 0.771 586 A CB 1.962 21.062 19.000 0.167 0.000 1.287 586 A HN 0.962 nan 8.150 nan 0.000 0.436 587 T N -1.499 113.360 114.554 0.508 0.000 2.908 587 T HA 0.665 5.014 4.350 -0.001 0.000 0.290 587 T C -1.123 173.618 174.700 0.068 0.000 1.034 587 T CA -0.493 61.811 62.100 0.340 0.000 1.010 587 T CB 1.347 70.367 68.868 0.253 0.000 1.068 587 T HN 0.912 nan 8.240 nan 0.000 0.481 588 Y N 3.167 123.190 120.300 -0.462 0.000 2.421 588 Y HA 0.580 5.129 4.550 -0.001 0.000 0.339 588 Y C -0.595 175.072 175.900 -0.388 0.000 0.996 588 Y CA -0.709 56.948 58.100 -0.738 0.000 1.046 588 Y CB 1.493 38.993 38.460 -1.600 0.000 1.226 588 Y HN 1.066 nan 8.280 nan 0.000 0.445 589 H N 3.875 122.524 119.070 -0.702 0.000 2.961 589 H HA 0.809 5.364 4.556 -0.001 0.000 0.371 589 H C -1.462 173.420 175.328 -0.745 0.000 1.190 589 H CA -1.041 54.639 56.048 -0.614 0.000 1.138 589 H CB 1.532 31.079 29.762 -0.358 0.000 1.816 589 H HN 0.927 nan 8.280 nan 0.000 0.551 590 C N 0.279 119.242 119.300 -0.562 0.000 3.239 590 C HA 0.894 5.353 4.460 -0.001 0.000 0.329 590 C C 0.524 175.407 174.990 -0.180 0.000 1.252 590 C CA 0.208 58.935 59.018 -0.485 0.000 1.323 590 C CB 0.895 28.100 27.740 -0.892 0.000 1.663 590 C HN 1.595 nan 8.230 nan 0.000 0.487 591 G N 1.576 110.537 108.800 0.269 0.000 2.549 591 G HA2 0.306 4.265 3.960 -0.001 0.000 0.404 591 G HA3 0.306 4.265 3.960 -0.001 0.000 0.404 591 G C -1.545 173.627 174.900 0.452 0.000 1.292 591 G CA 0.125 45.556 45.100 0.553 0.000 0.935 591 G HN 1.451 nan 8.290 nan 0.000 0.512 592 D N 0.276 120.887 120.400 0.353 0.000 2.427 592 D HA 0.453 5.093 4.640 -0.001 0.000 0.226 592 D C 1.570 177.914 176.300 0.072 0.000 1.076 592 D CA -0.131 53.972 54.000 0.172 0.000 0.849 592 D CB 0.538 41.379 40.800 0.068 0.000 1.052 592 D HN 0.490 nan 8.370 nan 0.000 0.515 593 N N 4.072 122.676 118.700 -0.161 0.000 2.453 593 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 593 N C 1.392 176.762 175.510 -0.234 0.000 1.041 593 N CA 0.761 53.514 53.050 -0.494 0.000 0.900 593 N CB -0.371 37.524 38.487 -0.987 0.000 0.961 593 N HN 0.508 nan 8.380 nan 0.000 0.443 594 L N -0.156 120.986 121.223 -0.136 0.000 2.478 594 L HA 0.190 4.529 4.340 -0.001 0.000 0.223 594 L C 0.499 177.323 176.870 -0.077 0.000 1.140 594 L CA 0.065 54.850 54.840 -0.091 0.000 0.842 594 L CB -0.433 41.587 42.059 -0.064 0.000 0.953 594 L HN 0.065 nan 8.230 nan 0.000 0.452 595 L N -0.079 121.096 121.223 -0.081 0.000 3.717 595 L HA -0.307 4.032 4.340 -0.001 0.000 0.414 595 L C 0.941 177.682 176.870 -0.216 0.000 1.228 595 L CA 0.317 55.079 54.840 -0.130 0.000 0.918 595 L CB -1.589 40.419 42.059 -0.086 0.000 1.865 595 L HN 0.415 nan 8.230 nan 0.000 0.922 596 E N -1.302 118.799 120.200 -0.166 0.000 2.434 596 E HA 0.127 4.476 4.350 -0.001 0.000 0.207 596 E C 0.787 177.340 176.600 -0.079 0.000 0.929 596 E CA 0.216 56.562 56.400 -0.089 0.000 1.001 596 E CB 0.793 30.490 29.700 -0.004 0.000 1.016 596 E HN 0.287 nan 8.360 nan 0.000 0.502 597 S N 0.393 116.015 115.700 -0.130 0.000 2.420 597 S HA 0.200 4.669 4.470 -0.001 0.000 0.313 597 S C -0.770 173.766 174.600 -0.107 0.000 1.079 597 S CA -0.531 57.656 58.200 -0.023 0.000 1.104 597 S CB 0.066 63.277 63.200 0.019 0.000 0.969 597 S HN 0.121 nan 8.310 nan 0.000 0.471 598 Y N 3.547 123.875 120.300 0.046 0.000 2.830 598 Y HA 0.226 4.775 4.550 -0.001 0.000 0.371 598 Y C 1.187 177.084 175.900 -0.005 0.000 1.246 598 Y CA -0.586 57.527 58.100 0.023 0.000 1.890 598 Y CB -0.019 38.470 38.460 0.048 0.000 1.995 598 Y HN 0.643 nan 8.280 nan 0.000 0.430 599 D N 0.105 120.536 120.400 0.050 0.000 2.333 599 D HA 0.008 4.647 4.640 -0.001 0.000 0.208 599 D C 0.507 176.792 176.300 -0.025 0.000 0.984 599 D CA 0.691 54.709 54.000 0.032 0.000 0.873 599 D CB 0.780 41.602 40.800 0.037 0.000 0.935 599 D HN 0.227 nan 8.370 nan 0.000 0.521 600 I N 1.289 121.799 120.570 -0.099 0.000 2.395 600 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 600 I C 0.028 176.087 176.117 -0.097 0.000 1.023 600 I CA -0.922 60.237 61.300 -0.236 0.000 1.350 600 I CB 0.094 37.838 38.000 -0.426 0.000 1.409 600 I HN -0.205 nan 8.210 nan 0.000 0.507 601 F N 6.095 125.935 119.950 -0.183 0.000 2.390 601 F HA 0.585 5.111 4.527 -0.002 0.000 0.361 601 F C 0.307 176.094 175.800 -0.023 0.000 1.124 601 F CA -0.552 57.395 58.000 -0.088 0.000 1.149 601 F CB 0.695 39.696 39.000 0.001 0.000 1.160 601 F HN 0.550 nan 8.300 nan 0.000 0.501 602 A N 4.717 127.288 122.820 -0.415 0.000 2.276 602 A HA 0.530 4.850 4.320 -0.001 0.000 0.316 602 A C -0.209 176.962 177.584 -0.687 0.000 1.229 602 A CA -0.515 51.356 52.037 -0.276 0.000 0.851 602 A CB 0.667 19.558 19.000 -0.182 0.000 1.165 602 A HN 0.656 nan 8.150 nan 0.000 0.513 603 S N 1.278 116.586 115.700 -0.654 0.000 2.537 603 S HA 0.579 5.048 4.470 -0.001 0.000 0.275 603 S C -0.410 174.004 174.600 -0.311 0.000 1.272 603 S CA -0.251 57.498 58.200 -0.753 0.000 1.050 603 S CB -0.060 62.288 63.200 -1.420 0.000 0.961 603 S HN 0.508 nan 8.310 nan 0.000 0.496 604 L N 5.513 126.519 121.223 -0.361 0.000 2.319 604 L HA 0.623 4.962 4.340 -0.001 0.000 0.267 604 L C -2.169 174.438 176.870 -0.438 0.000 1.011 604 L CA -2.147 52.451 54.840 -0.404 0.000 0.818 604 L CB 1.081 42.896 42.059 -0.408 0.000 1.316 604 L HN 0.398 nan 8.230 nan 0.000 0.432 605 P HA 0.087 nan 4.420 nan 0.000 0.268 605 P C -0.569 176.622 177.300 -0.181 0.000 1.208 605 P CA 0.173 63.041 63.100 -0.386 0.000 0.777 605 P CB 0.199 31.681 31.700 -0.364 0.000 0.875 606 N N -0.276 118.385 118.700 -0.064 0.000 2.758 606 N HA -0.155 4.584 4.740 -0.001 0.000 0.248 606 N C -0.667 174.798 175.510 -0.074 0.000 1.076 606 N CA 1.250 54.266 53.050 -0.057 0.000 0.696 606 N CB -2.609 35.833 38.487 -0.075 0.000 0.979 606 N HN 0.592 nan 8.380 nan 0.000 0.550 607 T N -0.948 113.569 114.554 -0.062 0.000 3.882 607 T HA -0.214 4.135 4.350 -0.001 0.000 0.366 607 T C 0.088 174.716 174.700 -0.120 0.000 0.760 607 T CA 0.999 63.058 62.100 -0.069 0.000 1.931 607 T CB -0.958 67.890 68.868 -0.033 0.000 1.807 607 T HN 0.493 nan 8.240 nan 0.000 0.790 608 N N 0.125 118.713 118.700 -0.187 0.000 2.471 608 N HA 0.834 5.573 4.740 -0.001 0.000 0.288 608 N C -0.194 175.097 175.510 -0.366 0.000 1.220 608 N CA -0.205 52.690 53.050 -0.258 0.000 0.893 608 N CB 2.273 40.586 38.487 -0.291 0.000 1.256 608 N HN 0.533 nan 8.380 nan 0.000 0.534 609 A N -0.297 122.240 122.820 -0.471 0.000 2.609 609 A HA 0.864 5.184 4.320 -0.001 0.000 0.291 609 A C -1.758 175.340 177.584 -0.810 0.000 1.096 609 A CA -0.534 51.059 52.037 -0.741 0.000 0.684 609 A CB 1.586 20.062 19.000 -0.873 0.000 1.282 609 A HN 0.712 nan 8.150 nan 0.000 0.412 610 A N 0.865 123.095 122.820 -0.983 0.000 2.547 610 A HA 0.707 5.026 4.320 -0.001 0.000 0.297 610 A C -1.240 175.923 177.584 -0.700 0.000 1.056 610 A CA -0.686 50.781 52.037 -0.950 0.000 0.688 610 A CB 1.223 19.216 19.000 -1.679 0.000 1.282 610 A HN 0.554 nan 8.150 nan 0.000 0.400 611 K N 0.932 121.057 120.400 -0.458 0.000 2.174 611 K HA 0.576 4.895 4.320 -0.001 0.000 0.275 611 K C 0.011 176.552 176.600 -0.098 0.000 1.015 611 K CA -0.139 56.011 56.287 -0.229 0.000 0.933 611 K CB 1.503 33.945 32.500 -0.098 0.000 1.025 611 K HN 1.107 nan 8.250 nan 0.000 0.463 612 V N -2.012 117.884 119.914 -0.030 0.000 3.141 612 V HA 0.869 4.988 4.120 -0.001 0.000 0.312 612 V C -0.726 175.331 176.094 -0.062 0.000 1.157 612 V CA -1.291 61.034 62.300 0.041 0.000 1.041 612 V CB 1.866 33.644 31.823 -0.074 0.000 1.071 612 V HN 0.725 nan 8.190 nan 0.000 0.441 613 A N 1.015 123.671 122.820 -0.273 0.000 2.317 613 A HA 1.051 5.370 4.320 -0.001 0.000 0.327 613 A C 0.029 177.545 177.584 -0.112 0.000 1.178 613 A CA -0.037 51.784 52.037 -0.360 0.000 0.817 613 A CB 1.052 19.605 19.000 -0.745 0.000 1.189 613 A HN 2.542 nan 8.150 nan 0.000 0.489 614 A N 0.806 123.648 122.820 0.037 0.000 2.606 614 A HA 0.729 5.048 4.320 -0.001 0.000 0.293 614 A C -1.812 176.030 177.584 0.430 0.000 1.082 614 A CA -0.391 51.775 52.037 0.215 0.000 0.685 614 A CB 1.085 20.221 19.000 0.226 0.000 1.284 614 A HN 1.709 nan 8.150 nan 0.000 0.408 615 Y N -0.106 120.368 120.300 0.291 0.000 2.433 615 Y HA 0.576 5.125 4.550 -0.001 0.000 0.337 615 Y C -0.902 175.130 175.900 0.219 0.000 1.026 615 Y CA -0.909 57.335 58.100 0.241 0.000 1.037 615 Y CB 1.816 40.348 38.460 0.120 0.000 1.245 615 Y HN 1.148 nan 8.280 nan 0.000 0.443 616 C N 7.227 126.194 119.300 -0.554 0.000 2.441 616 C HA 0.866 5.325 4.460 -0.001 0.000 0.318 616 C C -1.208 173.414 174.990 -0.612 0.000 1.222 616 C CA -0.578 58.223 59.018 -0.362 0.000 1.474 616 C CB 0.685 28.330 27.740 -0.159 0.000 2.125 616 C HN 0.963 nan 8.230 nan 0.000 0.479 617 R N 4.688 125.013 120.500 -0.292 0.000 2.534 617 R HA 0.849 5.188 4.340 -0.001 0.000 0.301 617 R C -1.800 174.463 176.300 -0.062 0.000 0.961 617 R CA -0.355 55.654 56.100 -0.152 0.000 0.871 617 R CB 0.740 31.037 30.300 -0.006 0.000 1.170 617 R HN 0.802 nan 8.270 nan 0.000 0.446 618 L N 2.895 124.104 121.223 -0.023 0.000 2.386 618 L HA 0.870 5.209 4.340 -0.001 0.000 0.271 618 L C -0.676 176.275 176.870 0.136 0.000 0.993 618 L CA -1.272 53.585 54.840 0.028 0.000 0.819 618 L CB 2.381 44.482 42.059 0.070 0.000 1.294 618 L HN 0.804 nan 8.230 nan 0.000 0.414 619 A N 2.187 125.095 122.820 0.147 0.000 2.335 619 A HA 0.868 5.188 4.320 -0.001 0.000 0.304 619 A C -0.578 177.093 177.584 0.145 0.000 1.118 619 A CA -0.456 51.694 52.037 0.188 0.000 0.757 619 A CB 1.485 20.537 19.000 0.087 0.000 1.188 619 A HN 0.734 nan 8.150 nan 0.000 0.460 620 A N 1.843 124.766 122.820 0.171 0.000 2.288 620 A HA 0.839 5.158 4.320 -0.001 0.000 0.320 620 A C 0.015 177.567 177.584 -0.053 0.000 1.217 620 A CA 0.121 52.125 52.037 -0.054 0.000 0.840 620 A CB 0.712 19.485 19.000 -0.378 0.000 1.179 620 A HN 2.318 nan 8.150 nan 0.000 0.504 621 A N 1.588 124.363 122.820 -0.076 0.000 2.437 621 A HA 0.668 4.987 4.320 -0.001 0.000 0.293 621 A C 0.718 178.244 177.584 -0.095 0.000 1.038 621 A CA 0.138 52.137 52.037 -0.063 0.000 0.708 621 A CB 0.564 19.543 19.000 -0.035 0.000 1.251 621 A HN 2.690 nan 8.150 nan 0.000 0.409 622 G N 0.920 109.660 108.800 -0.101 0.000 2.168 622 G HA2 0.147 4.106 3.960 -0.001 0.000 0.257 622 G HA3 0.147 4.106 3.960 -0.001 0.000 0.257 622 G C 1.720 176.469 174.900 -0.251 0.000 0.997 622 G CA 1.399 46.406 45.100 -0.155 0.000 0.708 622 G HN 2.907 nan 8.290 nan 0.000 0.520 623 G N -3.085 105.619 108.800 -0.161 0.000 2.179 623 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.260 623 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.260 623 G C 0.313 175.175 174.900 -0.063 0.000 0.977 623 G CA 0.608 45.668 45.100 -0.066 0.000 0.641 623 G HN 1.678 nan 8.290 nan 0.000 0.533 624 V N 0.910 120.742 119.914 -0.136 0.000 2.417 624 V HA 0.655 4.774 4.120 -0.001 0.000 0.291 624 V C 0.276 176.251 176.094 -0.199 0.000 1.024 624 V CA -0.804 61.409 62.300 -0.145 0.000 0.861 624 V CB 1.942 33.696 31.823 -0.114 0.000 0.985 624 V HN 0.277 nan 8.190 nan 0.000 0.436 625 V N 3.926 123.631 119.914 -0.348 0.000 2.417 625 V HA 0.582 4.701 4.120 -0.001 0.000 0.291 625 V C 0.077 175.974 176.094 -0.329 0.000 1.024 625 V CA -0.191 61.866 62.300 -0.406 0.000 0.861 625 V CB 1.864 33.206 31.823 -0.802 0.000 0.985 625 V HN 0.904 nan 8.190 nan 0.000 0.436 626 S N 2.345 117.933 115.700 -0.187 0.000 2.536 626 S HA 0.967 5.436 4.470 -0.001 0.000 0.298 626 S C 0.245 174.706 174.600 -0.232 0.000 1.083 626 S CA -0.175 57.912 58.200 -0.189 0.000 0.995 626 S CB 2.037 65.171 63.200 -0.109 0.000 1.058 626 S HN 1.227 nan 8.310 nan 0.000 0.488 627 G N 0.669 109.203 108.800 -0.442 0.000 2.490 627 G HA2 0.695 4.654 3.960 -0.001 0.000 0.308 627 G HA3 0.695 4.654 3.960 -0.001 0.000 0.308 627 G C -1.227 173.354 174.900 -0.531 0.000 1.286 627 G CA -0.243 44.599 45.100 -0.430 0.000 0.825 627 G HN 0.916 nan 8.290 nan 0.000 0.479 628 T N -2.492 111.913 114.554 -0.249 0.000 2.883 628 T HA 0.704 5.054 4.350 -0.001 0.000 0.301 628 T C -1.451 173.399 174.700 0.250 0.000 1.158 628 T CA -0.605 61.511 62.100 0.026 0.000 1.007 628 T CB 2.112 71.023 68.868 0.072 0.000 1.186 628 T HN 1.253 nan 8.240 nan 0.000 0.499 629 I N 0.909 121.712 120.570 0.389 0.000 2.582 629 I HA 0.654 4.823 4.170 -0.001 0.000 0.292 629 I C -1.026 175.278 176.117 0.311 0.000 1.066 629 I CA -0.611 60.923 61.300 0.391 0.000 1.053 629 I CB 2.173 40.463 38.000 0.484 0.000 1.241 629 I HN 0.966 nan 8.210 nan 0.000 0.421 630 Q N 5.884 125.867 119.800 0.304 0.000 2.331 630 Q HA 0.826 5.166 4.340 -0.001 0.000 0.272 630 Q C -2.204 173.931 176.000 0.226 0.000 1.062 630 Q CA -0.678 55.266 55.803 0.234 0.000 0.806 630 Q CB 2.289 31.154 28.738 0.211 0.000 1.312 630 Q HN 0.572 nan 8.270 nan 0.000 0.431 631 V N 1.676 121.698 119.914 0.180 0.000 2.971 631 V HA 0.698 4.817 4.120 -0.001 0.000 0.309 631 V C -0.729 175.423 176.094 0.096 0.000 1.130 631 V CA -0.707 61.672 62.300 0.131 0.000 0.964 631 V CB 2.106 33.990 31.823 0.102 0.000 1.029 631 V HN 0.839 nan 8.190 nan 0.000 0.427 632 T N 1.569 116.081 114.554 -0.070 0.000 2.916 632 T HA 0.782 5.131 4.350 -0.001 0.000 0.305 632 T C -0.981 173.486 174.700 -0.389 0.000 1.119 632 T CA -0.092 61.826 62.100 -0.305 0.000 1.008 632 T CB 1.916 70.707 68.868 -0.129 0.000 1.129 632 T HN 0.973 nan 8.240 nan 0.000 0.480 633 S N 1.399 116.564 115.700 -0.893 0.000 2.688 633 S HA 0.823 5.293 4.470 -0.001 0.000 0.275 633 S C -2.117 172.376 174.600 -0.179 0.000 1.175 633 S CA -0.674 57.373 58.200 -0.255 0.000 0.818 633 S CB 1.035 64.281 63.200 0.077 0.000 1.157 633 S HN 0.782 nan 8.310 nan 0.000 0.482 634 Y N -0.748 119.556 120.300 0.007 0.000 2.545 634 Y HA 0.834 5.383 4.550 -0.001 0.000 0.348 634 Y C 0.727 176.606 175.900 -0.035 0.000 1.002 634 Y CA -0.600 57.503 58.100 0.006 0.000 1.039 634 Y CB 0.835 39.239 38.460 -0.093 0.000 1.271 634 Y HN 0.598 nan 8.280 nan 0.000 0.467 635 A N 1.839 124.497 122.820 -0.271 0.000 1.978 635 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 635 A C 2.104 179.566 177.584 -0.203 0.000 1.170 635 A CA 2.135 53.741 52.037 -0.718 0.000 0.636 635 A CB -1.608 16.869 19.000 -0.871 0.000 0.810 635 A HN 1.290 nan 8.150 nan 0.000 0.448 636 G N -0.882 107.898 108.800 -0.033 0.000 2.499 636 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.221 636 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.221 636 G C 1.623 176.461 174.900 -0.104 0.000 1.109 636 G CA 0.824 45.918 45.100 -0.010 0.000 0.749 636 G HN 0.569 nan 8.290 nan 0.000 0.568 637 R N -1.557 118.821 120.500 -0.204 0.000 2.317 637 R HA 0.132 4.471 4.340 -0.001 0.000 0.208 637 R C -0.173 176.003 176.300 -0.205 0.000 0.914 637 R CA -0.328 55.614 56.100 -0.263 0.000 1.060 637 R CB 0.244 30.233 30.300 -0.518 0.000 1.015 637 R HN 0.323 nan 8.270 nan 0.000 0.498 638 W N 1.092 122.264 121.300 -0.214 0.000 2.576 638 W HA 0.360 5.019 4.660 -0.002 0.000 0.360 638 W C -2.065 174.385 176.519 -0.116 0.000 1.109 638 W CA -2.454 54.829 57.345 -0.103 0.000 1.237 638 W CB -0.051 29.465 29.460 0.093 0.000 1.369 638 W HN -0.198 nan 8.180 nan 0.000 0.609 639 P HA 0.101 nan 4.420 nan 0.000 0.274 639 P C 0.003 177.291 177.300 -0.021 0.000 1.237 639 P CA -0.160 62.883 63.100 -0.095 0.000 0.793 639 P CB 0.729 32.291 31.700 -0.231 0.000 0.977 640 K N 0.668 121.052 120.400 -0.027 0.000 2.681 640 K HA 0.256 4.576 4.320 -0.001 0.000 0.211 640 K C -0.069 176.545 176.600 0.024 0.000 1.075 640 K CA -0.113 56.192 56.287 0.030 0.000 1.141 640 K CB -0.175 32.331 32.500 0.009 0.000 0.896 640 K HN 0.350 nan 8.250 nan 0.000 0.470 641 V N -4.030 115.869 119.914 -0.025 0.000 3.040 641 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 641 V C 0.273 176.365 176.094 -0.004 0.000 1.115 641 V CA -0.336 61.956 62.300 -0.013 0.000 0.998 641 V CB 1.473 33.266 31.823 -0.050 0.000 1.042 641 V HN 0.419 nan 8.190 nan 0.000 0.433 642 G N 1.394 110.233 108.800 0.064 0.000 2.796 642 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.571 642 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.571 642 G C -0.783 174.299 174.900 0.302 0.000 1.370 642 G CA 0.035 45.218 45.100 0.140 0.000 0.856 642 G HN 1.488 nan 8.290 nan 0.000 0.538 643 N N -0.199 118.690 118.700 0.315 0.000 2.491 643 N HA 0.444 5.184 4.740 -0.001 0.000 0.274 643 N C 1.499 177.127 175.510 0.196 0.000 1.023 643 N CA 0.299 53.493 53.050 0.240 0.000 0.902 643 N CB 1.738 40.294 38.487 0.116 0.000 1.267 643 N HN 1.028 nan 8.380 nan 0.000 0.503 644 S N 1.882 117.545 115.700 -0.062 0.000 2.423 644 S HA -0.089 4.380 4.470 -0.001 0.000 0.231 644 S C 1.738 176.259 174.600 -0.132 0.000 1.014 644 S CA 0.851 58.867 58.200 -0.307 0.000 0.965 644 S CB -0.179 62.485 63.200 -0.893 0.000 0.785 644 S HN 0.280 nan 8.310 nan 0.000 0.495 645 V N 2.854 122.717 119.914 -0.085 0.000 2.379 645 V HA -0.125 3.994 4.120 -0.001 0.000 0.245 645 V C 3.195 179.278 176.094 -0.017 0.000 1.044 645 V CA 2.019 64.286 62.300 -0.056 0.000 1.036 645 V CB -1.417 30.383 31.823 -0.039 0.000 0.664 645 V HN 0.874 nan 8.190 nan 0.000 0.453 646 T N -2.339 112.224 114.554 0.014 0.000 2.896 646 T HA -0.115 4.234 4.350 -0.001 0.000 0.263 646 T C 1.396 176.124 174.700 0.046 0.000 1.050 646 T CA 1.346 63.464 62.100 0.030 0.000 1.140 646 T CB -0.251 68.642 68.868 0.042 0.000 0.877 646 T HN 0.416 nan 8.240 nan 0.000 0.457 647 D N 1.328 121.777 120.400 0.081 0.000 2.346 647 D HA 0.329 4.968 4.640 -0.001 0.000 0.206 647 D C 1.333 177.694 176.300 0.102 0.000 1.001 647 D CA 0.954 55.021 54.000 0.112 0.000 0.871 647 D CB -0.047 40.866 40.800 0.189 0.000 0.943 647 D HN 0.744 nan 8.370 nan 0.000 0.518 648 G N 1.016 109.849 108.800 0.055 0.000 2.787 648 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.685 648 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.685 648 G C -0.424 174.512 174.900 0.060 0.000 1.437 648 G CA -0.740 44.366 45.100 0.010 0.000 0.872 648 G HN 0.196 nan 8.290 nan 0.000 0.566 649 I N 1.528 122.064 120.570 -0.057 0.000 2.308 649 I HA 0.276 4.445 4.170 -0.001 0.000 0.293 649 I C 0.728 176.943 176.117 0.163 0.000 1.078 649 I CA 0.081 61.386 61.300 0.009 0.000 1.292 649 I CB 0.619 38.341 38.000 -0.464 0.000 1.423 649 I HN 0.282 nan 8.210 nan 0.000 0.493 650 K N 7.603 128.197 120.400 0.322 0.000 2.221 650 K HA 0.759 5.078 4.320 -0.001 0.000 0.258 650 K C -0.952 175.863 176.600 0.358 0.000 0.944 650 K CA -0.582 55.843 56.287 0.231 0.000 0.823 650 K CB 2.041 34.606 32.500 0.108 0.000 1.113 650 K HN 0.453 nan 8.250 nan 0.000 0.431 651 F N -0.856 119.259 119.950 0.274 0.000 2.773 651 F HA 0.765 5.291 4.527 -0.001 0.000 0.314 651 F C -1.905 174.163 175.800 0.446 0.000 1.160 651 F CA -1.321 56.822 58.000 0.237 0.000 0.920 651 F CB 0.997 40.137 39.000 0.234 0.000 1.323 651 F HN 0.462 nan 8.300 nan 0.000 0.457 652 A N 1.375 124.508 122.820 0.521 0.000 2.515 652 A HA 0.876 5.195 4.320 -0.001 0.000 0.298 652 A C -1.679 176.211 177.584 0.509 0.000 1.059 652 A CA -0.797 51.447 52.037 0.346 0.000 0.698 652 A CB 1.483 20.551 19.000 0.112 0.000 1.289 652 A HN 0.809 nan 8.150 nan 0.000 0.404 653 I N 1.093 121.926 120.570 0.438 0.000 2.569 653 I HA 0.492 4.661 4.170 -0.001 0.000 0.296 653 I C -0.789 175.470 176.117 0.237 0.000 1.028 653 I CA -1.080 60.499 61.300 0.465 0.000 1.082 653 I CB 2.275 40.547 38.000 0.453 0.000 1.264 653 I HN 0.327 nan 8.210 nan 0.000 0.429 654 V N 6.164 126.180 119.914 0.170 0.000 2.398 654 V HA 0.325 4.444 4.120 -0.001 0.000 0.286 654 V C -0.072 176.220 176.094 0.330 0.000 1.026 654 V CA -0.704 61.613 62.300 0.028 0.000 0.868 654 V CB 1.839 33.465 31.823 -0.327 0.000 0.982 654 V HN 0.365 nan 8.190 nan 0.000 0.443 655 V N 4.835 124.880 119.914 0.219 0.000 2.432 655 V HA 0.375 4.494 4.120 -0.001 0.000 0.275 655 V C 0.503 176.612 176.094 0.025 0.000 1.043 655 V CA -0.114 62.283 62.300 0.162 0.000 0.925 655 V CB 1.799 33.647 31.823 0.041 0.000 0.985 655 V HN 1.012 nan 8.190 nan 0.000 0.466 656 S N 4.529 120.239 115.700 0.018 0.000 2.080 656 S HA 0.375 4.844 4.470 -0.001 0.000 0.162 656 S C -2.071 172.496 174.600 -0.054 0.000 1.618 656 S CA -1.260 56.941 58.200 0.001 0.000 1.200 656 S CB 1.142 64.388 63.200 0.077 0.000 1.135 656 S HN 0.502 nan 8.310 nan 0.000 0.455 657 P HA -0.074 nan 4.420 nan 0.000 0.217 657 P C -1.465 175.780 177.300 -0.092 0.000 1.151 657 P CA 1.339 64.271 63.100 -0.280 0.000 0.849 657 P CB -0.943 30.530 31.700 -0.378 0.000 0.787 658 P HA 0.017 nan 4.420 nan 0.000 0.255 658 P C 1.149 178.432 177.300 -0.028 0.000 1.301 658 P CA 0.609 63.643 63.100 -0.110 0.000 0.817 658 P CB -0.892 30.771 31.700 -0.061 0.000 1.259 659 M N -0.631 118.976 119.600 0.011 0.000 2.539 659 M HA -0.092 4.387 4.480 -0.001 0.000 0.261 659 M C 1.138 177.452 176.300 0.024 0.000 1.069 659 M CA 1.734 57.055 55.300 0.035 0.000 1.081 659 M CB -0.984 31.659 32.600 0.072 0.000 1.412 659 M HN -0.207 nan 8.290 nan 0.000 0.482 660 D N 2.469 122.873 120.400 0.007 0.000 2.219 660 D HA -0.220 4.419 4.640 -0.001 0.000 0.205 660 D C 1.574 177.870 176.300 -0.006 0.000 0.970 660 D CA 1.728 55.726 54.000 -0.004 0.000 0.851 660 D CB -0.427 40.364 40.800 -0.015 0.000 0.943 660 D HN 0.783 nan 8.370 nan 0.000 0.488 661 K N -1.070 119.324 120.400 -0.010 0.000 2.438 661 K HA 0.117 4.436 4.320 -0.001 0.000 0.206 661 K C 0.024 176.643 176.600 0.032 0.000 1.081 661 K CA -0.293 55.999 56.287 0.008 0.000 1.053 661 K CB 0.765 33.265 32.500 0.000 0.000 0.908 661 K HN -0.174 nan 8.250 nan 0.000 0.556 662 D N 2.195 122.615 120.400 0.032 0.000 2.656 662 D HA 0.185 4.824 4.640 -0.001 0.000 0.303 662 D C -1.927 174.392 176.300 0.032 0.000 1.199 662 D CA -1.987 52.038 54.000 0.042 0.000 0.797 662 D CB 1.454 42.292 40.800 0.063 0.000 1.170 662 D HN -0.075 nan 8.370 nan 0.000 0.509 663 P HA -0.143 nan 4.420 nan 0.000 0.218 663 P C 1.249 178.565 177.300 0.027 0.000 1.148 663 P CA 0.636 63.754 63.100 0.030 0.000 0.822 663 P CB 0.381 32.096 31.700 0.025 0.000 0.784 664 R N 0.325 120.836 120.500 0.018 0.000 2.285 664 R HA -0.014 4.325 4.340 -0.001 0.000 0.213 664 R C 2.379 178.678 176.300 -0.001 0.000 1.068 664 R CA 1.276 57.381 56.100 0.008 0.000 1.004 664 R CB -0.621 29.682 30.300 0.006 0.000 0.873 664 R HN 0.312 nan 8.270 nan 0.000 0.467 665 S N 0.626 116.331 115.700 0.008 0.000 2.603 665 S HA -0.083 4.386 4.470 -0.001 0.000 0.229 665 S C 0.951 175.551 174.600 0.000 0.000 0.972 665 S CA 0.393 58.590 58.200 -0.005 0.000 0.935 665 S CB -0.139 63.068 63.200 0.012 0.000 0.769 665 S HN 0.113 nan 8.310 nan 0.000 0.536 666 N N 1.621 120.342 118.700 0.035 0.000 3.298 666 N HA 0.266 5.005 4.740 -0.001 0.000 0.292 666 N C 0.657 176.195 175.510 0.047 0.000 1.271 666 N CA -0.286 52.827 53.050 0.104 0.000 1.184 666 N CB -0.593 37.974 38.487 0.132 0.000 1.452 666 N HN 0.418 nan 8.380 nan 0.000 0.534 667 L N -0.523 120.674 121.223 -0.044 0.000 2.131 667 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 667 L C 1.554 178.493 176.870 0.114 0.000 1.092 667 L CA 0.859 55.636 54.840 -0.104 0.000 0.759 667 L CB -0.187 41.501 42.059 -0.618 0.000 0.903 667 L HN 0.292 nan 8.230 nan 0.000 0.435 668 S N -1.053 114.702 115.700 0.092 0.000 2.631 668 S HA 0.010 4.480 4.470 -0.001 0.000 0.217 668 S C 0.471 174.974 174.600 -0.162 0.000 0.958 668 S CA -0.125 58.113 58.200 0.064 0.000 0.920 668 S CB 0.021 63.102 63.200 -0.198 0.000 0.776 668 S HN 0.417 nan 8.310 nan 0.000 0.517 669 Q N -0.537 119.236 119.800 -0.045 0.000 2.475 669 Q HA -0.207 4.132 4.340 -0.001 0.000 0.280 669 Q C -0.984 175.010 176.000 -0.010 0.000 1.234 669 Q CA 0.392 56.190 55.803 -0.007 0.000 0.873 669 Q CB -2.253 26.485 28.738 0.000 0.000 1.256 669 Q HN 0.609 nan 8.270 nan 0.000 0.475 670 W N 0.556 121.911 121.300 0.092 0.000 2.377 670 W HA -0.042 4.617 4.660 -0.002 0.000 0.341 670 W C 1.587 178.134 176.519 0.045 0.000 1.240 670 W CA -0.066 57.321 57.345 0.070 0.000 1.311 670 W CB 0.180 29.675 29.460 0.058 0.000 1.175 670 W HN 0.252 nan 8.180 nan 0.000 0.571 671 L N 2.740 124.131 121.223 0.279 0.000 2.275 671 L HA 0.114 4.453 4.340 -0.001 0.000 0.215 671 L C 1.366 178.312 176.870 0.127 0.000 1.119 671 L CA 1.089 56.026 54.840 0.162 0.000 0.790 671 L CB -1.017 41.120 42.059 0.130 0.000 0.919 671 L HN 0.709 nan 8.230 nan 0.000 0.443 672 G N -1.461 107.422 108.800 0.138 0.000 2.324 672 G HA2 0.540 4.499 3.960 -0.001 0.000 0.293 672 G HA3 0.540 4.499 3.960 -0.001 0.000 0.293 672 G C -2.165 172.679 174.900 -0.092 0.000 1.297 672 G CA -0.113 45.003 45.100 0.027 0.000 0.853 672 G HN 0.134 nan 8.290 nan 0.000 0.535 673 A N -1.261 121.418 122.820 -0.234 0.000 2.594 673 A HA 0.959 5.278 4.320 -0.001 0.000 0.291 673 A C -0.603 176.640 177.584 -0.568 0.000 1.105 673 A CA -0.231 51.477 52.037 -0.549 0.000 0.694 673 A CB 1.825 20.331 19.000 -0.824 0.000 1.291 673 A HN 1.358 nan 8.150 nan 0.000 0.410 674 T N 0.770 114.800 114.554 -0.872 0.000 2.841 674 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 674 T C -1.050 173.288 174.700 -0.604 0.000 0.991 674 T CA -0.279 61.411 62.100 -0.683 0.000 0.966 674 T CB 1.273 69.628 68.868 -0.855 0.000 0.962 674 T HN 0.614 nan 8.240 nan 0.000 0.438 675 V N 4.251 124.010 119.914 -0.258 0.000 2.495 675 V HA 0.679 4.798 4.120 -0.001 0.000 0.298 675 V C -0.873 175.290 176.094 0.115 0.000 1.031 675 V CA -0.902 61.367 62.300 -0.052 0.000 0.871 675 V CB 1.528 33.385 31.823 0.057 0.000 0.988 675 V HN 0.852 nan 8.190 nan 0.000 0.432 676 F N 7.116 127.089 119.950 0.038 0.000 2.540 676 F HA 0.787 5.314 4.527 -0.002 0.000 0.317 676 F C -2.615 173.245 175.800 0.100 0.000 1.104 676 F CA -2.586 55.450 58.000 0.059 0.000 0.913 676 F CB 2.562 41.596 39.000 0.056 0.000 1.170 676 F HN 0.325 nan 8.300 nan 0.000 0.450 677 P HA 0.186 nan 4.420 nan 0.000 0.269 677 P C -1.114 176.003 177.300 -0.305 0.000 1.215 677 P CA -0.203 62.293 63.100 -1.007 0.000 0.780 677 P CB 0.547 31.810 31.700 -0.728 0.000 0.898 678 A N 2.183 124.904 122.820 -0.165 0.000 2.546 678 A HA 0.412 4.731 4.320 -0.001 0.000 0.243 678 A C 1.531 179.076 177.584 -0.066 0.000 1.063 678 A CA 0.880 52.888 52.037 -0.048 0.000 0.757 678 A CB -1.461 17.539 19.000 0.000 0.000 0.991 678 A HN 0.872 nan 8.150 nan 0.000 0.503 679 G N 0.890 109.667 108.800 -0.039 0.000 2.213 679 G HA2 0.143 4.102 3.960 -0.001 0.000 0.236 679 G HA3 0.143 4.102 3.960 -0.001 0.000 0.236 679 G C 0.668 175.545 174.900 -0.038 0.000 0.991 679 G CA 0.382 45.459 45.100 -0.037 0.000 0.629 679 G HN 2.249 nan 8.290 nan 0.000 0.517 680 A N 0.525 123.320 122.820 -0.041 0.000 2.511 680 A HA 0.576 4.895 4.320 -0.001 0.000 0.242 680 A C 0.864 178.449 177.584 0.002 0.000 1.069 680 A CA 1.454 53.476 52.037 -0.025 0.000 0.763 680 A CB 0.241 19.234 19.000 -0.011 0.000 1.001 680 A HN 1.315 nan 8.150 nan 0.000 0.498 681 T N 1.280 115.816 114.554 -0.031 0.000 2.888 681 T HA 0.243 4.592 4.350 -0.001 0.000 0.301 681 T C 1.760 176.441 174.700 -0.032 0.000 1.001 681 T CA 0.506 62.568 62.100 -0.064 0.000 1.147 681 T CB 0.106 68.904 68.868 -0.115 0.000 0.931 681 T HN 0.994 nan 8.240 nan 0.000 0.541 682 T N 2.924 117.461 114.554 -0.029 0.000 2.977 682 T HA -0.040 4.309 4.350 -0.001 0.000 0.271 682 T C 2.226 176.839 174.700 -0.145 0.000 1.105 682 T CA 0.882 63.019 62.100 0.061 0.000 1.116 682 T CB -0.424 68.448 68.868 0.007 0.000 0.878 682 T HN 0.678 nan 8.240 nan 0.000 0.509 683 A N 2.121 124.698 122.820 -0.406 0.000 1.997 683 A HA -0.014 4.305 4.320 -0.001 0.000 0.221 683 A C 2.360 179.685 177.584 -0.431 0.000 1.172 683 A CA 1.592 53.234 52.037 -0.659 0.000 0.645 683 A CB -1.037 17.534 19.000 -0.714 0.000 0.813 683 A HN 0.607 nan 8.150 nan 0.000 0.454 684 L N -2.279 118.747 121.223 -0.329 0.000 2.129 684 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 684 L C 1.907 178.473 176.870 -0.507 0.000 1.087 684 L CA 1.345 55.922 54.840 -0.439 0.000 0.757 684 L CB -0.535 41.079 42.059 -0.743 0.000 0.896 684 L HN 0.459 nan 8.230 nan 0.000 0.434 685 F N -1.340 118.584 119.950 -0.044 0.000 2.727 685 F HA 0.140 4.666 4.527 -0.001 0.000 0.302 685 F C 1.405 177.270 175.800 0.109 0.000 1.097 685 F CA -0.212 57.790 58.000 0.004 0.000 1.330 685 F CB -0.184 38.671 39.000 -0.243 0.000 1.084 685 F HN -0.193 nan 8.300 nan 0.000 0.578 686 S N 1.651 117.446 115.700 0.159 0.000 2.548 686 S HA 0.238 4.707 4.470 -0.001 0.000 0.277 686 S C -2.223 172.641 174.600 0.440 0.000 1.315 686 S CA -1.198 57.133 58.200 0.218 0.000 1.050 686 S CB 0.724 64.004 63.200 0.132 0.000 0.918 686 S HN -0.178 nan 8.310 nan 0.000 0.497 687 P HA -0.065 nan 4.420 nan 0.000 0.264 687 P C -0.004 177.458 177.300 0.271 0.000 1.179 687 P CA -0.048 63.245 63.100 0.321 0.000 0.763 687 P CB 0.292 32.065 31.700 0.123 0.000 0.806 688 N N 4.960 123.762 118.700 0.171 0.000 2.357 688 N HA -0.060 4.679 4.740 -0.001 0.000 0.257 688 N C -1.241 174.123 175.510 -0.242 0.000 1.250 688 N CA -0.900 52.095 53.050 -0.091 0.000 0.862 688 N CB 0.517 39.005 38.487 0.001 0.000 1.066 688 N HN 0.242 nan 8.380 nan 0.000 0.468 689 P HA -0.135 nan 4.420 nan 0.000 0.217 689 P C 0.698 177.739 177.300 -0.432 0.000 1.151 689 P CA 1.467 64.249 63.100 -0.530 0.000 0.828 689 P CB -0.050 31.165 31.700 -0.808 0.000 0.788 690 Y N 0.633 120.799 120.300 -0.224 0.000 2.242 690 Y HA 0.014 4.562 4.550 -0.002 0.000 0.291 690 Y C 2.983 178.828 175.900 -0.091 0.000 1.137 690 Y CA 1.566 59.580 58.100 -0.142 0.000 1.181 690 Y CB -1.687 36.685 38.460 -0.147 0.000 0.989 690 Y HN -0.028 nan 8.280 nan 0.000 0.527 691 G N -1.057 107.780 108.800 0.062 0.000 2.408 691 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 691 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 691 G C 1.786 176.697 174.900 0.018 0.000 1.150 691 G CA 1.176 46.307 45.100 0.051 0.000 0.776 691 G HN 0.357 nan 8.290 nan 0.000 0.542 692 S N -0.143 115.548 115.700 -0.015 0.000 2.453 692 S HA 0.098 4.567 4.470 -0.001 0.000 0.231 692 S C 0.863 175.441 174.600 -0.037 0.000 1.005 692 S CA -0.356 57.831 58.200 -0.021 0.000 0.949 692 S CB -0.098 63.087 63.200 -0.024 0.000 0.774 692 S HN 0.211 nan 8.310 nan 0.000 0.510 693 L N 3.358 124.550 121.223 -0.051 0.000 2.559 693 L HA 0.037 4.376 4.340 -0.001 0.000 0.274 693 L C 0.530 177.385 176.870 -0.025 0.000 1.205 693 L CA 0.542 55.356 54.840 -0.044 0.000 0.907 693 L CB -0.285 41.748 42.059 -0.042 0.000 1.153 693 L HN 0.203 nan 8.230 nan 0.000 0.490 694 N N 1.054 119.737 118.700 -0.028 0.000 2.936 694 N HA -0.236 4.503 4.740 -0.001 0.000 0.236 694 N C 0.880 176.375 175.510 -0.026 0.000 0.930 694 N CA 1.474 54.509 53.050 -0.025 0.000 0.966 694 N CB -1.217 37.259 38.487 -0.019 0.000 1.090 694 N HN 0.885 nan 8.380 nan 0.000 0.592 695 T N -2.912 111.627 114.554 -0.025 0.000 2.975 695 T HA 0.357 4.707 4.350 -0.001 0.000 0.261 695 T C 0.729 175.411 174.700 -0.030 0.000 0.984 695 T CA -0.247 61.836 62.100 -0.028 0.000 0.911 695 T CB 0.806 69.664 68.868 -0.016 0.000 1.127 695 T HN 0.263 nan 8.240 nan 0.000 0.514 696 I N 3.197 123.749 120.570 -0.030 0.000 2.634 696 I HA 0.247 4.416 4.170 -0.001 0.000 0.284 696 I C -0.441 175.648 176.117 -0.047 0.000 1.124 696 I CA -0.024 61.256 61.300 -0.033 0.000 1.417 696 I CB 1.111 39.093 38.000 -0.029 0.000 1.396 696 I HN 0.104 nan 8.210 nan 0.000 0.571 697 T N 5.364 119.880 114.554 -0.063 0.000 2.771 697 T HA 0.190 4.539 4.350 -0.001 0.000 0.291 697 T C -0.152 174.505 174.700 -0.071 0.000 0.954 697 T CA -0.304 61.743 62.100 -0.088 0.000 1.045 697 T CB 0.580 69.349 68.868 -0.165 0.000 0.917 697 T HN 0.576 nan 8.240 nan 0.000 0.484 698 T N 5.372 119.893 114.554 -0.055 0.000 2.727 698 T HA 0.343 4.692 4.350 -0.001 0.000 0.298 698 T C 0.657 175.342 174.700 -0.026 0.000 0.942 698 T CA -0.529 61.550 62.100 -0.034 0.000 0.997 698 T CB -0.021 68.833 68.868 -0.024 0.000 0.917 698 T HN 0.343 nan 8.240 nan 0.000 0.487 699 L N 4.958 126.176 121.223 -0.010 0.000 2.452 699 L HA 0.267 4.607 4.340 -0.001 0.000 0.267 699 L C -1.767 175.151 176.870 0.080 0.000 1.188 699 L CA -2.111 52.756 54.840 0.045 0.000 0.821 699 L CB -0.211 41.895 42.059 0.079 0.000 1.102 699 L HN 0.302 nan 8.230 nan 0.000 0.470 700 P HA -0.047 nan 4.420 nan 0.000 0.267 700 P C 0.144 177.526 177.300 0.136 0.000 1.195 700 P CA 0.288 63.466 63.100 0.129 0.000 0.773 700 P CB 0.486 32.286 31.700 0.166 0.000 0.837 701 S N 0.727 116.485 115.700 0.096 0.000 2.607 701 S HA 0.052 4.521 4.470 -0.001 0.000 0.224 701 S C 0.809 175.465 174.600 0.093 0.000 0.969 701 S CA 0.361 58.606 58.200 0.075 0.000 0.927 701 S CB -0.410 62.819 63.200 0.049 0.000 0.772 701 S HN 0.299 nan 8.310 nan 0.000 0.533 702 I N 1.401 122.053 120.570 0.137 0.000 2.315 702 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 702 I C 1.263 177.516 176.117 0.226 0.000 1.006 702 I CA -0.493 60.889 61.300 0.136 0.000 1.265 702 I CB 0.654 38.722 38.000 0.114 0.000 1.387 702 I HN 0.008 nan 8.210 nan 0.000 0.475 703 A N 4.821 127.729 122.820 0.148 0.000 2.125 703 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 703 A C 1.657 179.356 177.584 0.192 0.000 1.156 703 A CA 1.686 53.817 52.037 0.157 0.000 0.671 703 A CB -0.302 18.712 19.000 0.023 0.000 0.794 703 A HN 0.788 nan 8.150 nan 0.000 0.459 704 S N -1.966 113.775 115.700 0.069 0.000 2.593 704 S HA 0.293 4.762 4.470 -0.001 0.000 0.236 704 S C -0.221 174.412 174.600 0.055 0.000 0.991 704 S CA 0.212 58.357 58.200 -0.092 0.000 0.963 704 S CB 0.219 63.370 63.200 -0.081 0.000 0.865 704 S HN 0.306 nan 8.310 nan 0.000 0.488 705 D N 1.385 121.803 120.400 0.030 0.000 2.668 705 D HA 0.223 4.862 4.640 -0.001 0.000 0.247 705 D C -0.474 175.867 176.300 0.068 0.000 1.268 705 D CA -0.535 53.440 54.000 -0.041 0.000 0.842 705 D CB -0.013 40.807 40.800 0.033 0.000 1.399 705 D HN 0.507 nan 8.370 nan 0.000 0.530 706 W N 2.585 124.024 121.300 0.231 0.000 2.190 706 W HA 0.287 4.946 4.660 -0.002 0.000 0.337 706 W C -0.555 176.138 176.519 0.290 0.000 0.911 706 W CA -0.845 56.628 57.345 0.214 0.000 1.925 706 W CB -1.063 28.513 29.460 0.193 0.000 1.134 706 W HN 0.113 nan 8.180 nan 0.000 0.536 707 Y N 3.062 123.446 120.300 0.140 0.000 2.620 707 Y HA 0.268 4.817 4.550 -0.001 0.000 0.330 707 Y C -0.284 175.755 175.900 0.232 0.000 1.186 707 Y CA 0.661 58.908 58.100 0.244 0.000 1.467 707 Y CB 0.841 39.338 38.460 0.062 0.000 1.262 707 Y HN -0.141 nan 8.280 nan 0.000 0.550 708 V N 9.004 128.652 119.914 -0.444 0.000 2.483 708 V HA 0.331 4.451 4.120 -0.001 0.000 0.297 708 V C -2.208 173.516 176.094 -0.617 0.000 1.027 708 V CA -2.118 59.944 62.300 -0.396 0.000 0.855 708 V CB 1.478 33.069 31.823 -0.386 0.000 0.995 708 V HN 0.720 nan 8.190 nan 0.000 0.424 709 P HA 0.169 nan 4.420 nan 0.000 0.269 709 P C 0.896 178.152 177.300 -0.073 0.000 1.215 709 P CA -0.035 63.031 63.100 -0.056 0.000 0.780 709 P CB 0.945 32.717 31.700 0.119 0.000 0.898 710 E N 0.713 120.908 120.200 -0.009 0.000 2.097 710 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 710 E C 1.867 178.541 176.600 0.124 0.000 1.000 710 E CA 1.976 58.387 56.400 0.017 0.000 0.804 710 E CB -0.298 29.393 29.700 -0.016 0.000 0.740 710 E HN 0.559 nan 8.360 nan 0.000 0.454 711 S N 0.969 116.722 115.700 0.089 0.000 2.419 711 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 711 S C 1.462 176.086 174.600 0.041 0.000 1.019 711 S CA 1.145 59.390 58.200 0.076 0.000 0.982 711 S CB -0.123 63.113 63.200 0.060 0.000 0.789 711 S HN 0.172 nan 8.310 nan 0.000 0.490 712 N N 0.898 119.606 118.700 0.013 0.000 2.299 712 N HA 0.325 5.064 4.740 -0.001 0.000 0.187 712 N C -0.046 175.433 175.510 -0.052 0.000 1.099 712 N CA 0.011 53.049 53.050 -0.020 0.000 0.867 712 N CB -0.129 38.342 38.487 -0.026 0.000 0.974 712 N HN 0.439 nan 8.380 nan 0.000 0.477 713 L N 0.794 121.991 121.223 -0.042 0.000 2.456 713 L HA 0.046 4.386 4.340 -0.001 0.000 0.272 713 L C 1.772 178.623 176.870 -0.032 0.000 1.189 713 L CA -0.367 54.441 54.840 -0.054 0.000 0.846 713 L CB 0.883 42.976 42.059 0.056 0.000 1.111 713 L HN -0.164 nan 8.230 nan 0.000 0.475 714 V N 1.019 120.896 119.914 -0.061 0.000 2.270 714 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 714 V C 0.997 177.035 176.094 -0.093 0.000 1.043 714 V CA 2.106 64.366 62.300 -0.065 0.000 1.014 714 V CB -0.503 31.284 31.823 -0.059 0.000 0.645 714 V HN 1.022 nan 8.190 nan 0.000 0.447 715 T N -1.554 112.948 114.554 -0.088 0.000 2.868 715 T HA 0.678 5.028 4.350 -0.001 0.000 0.306 715 T C -1.144 173.528 174.700 -0.048 0.000 1.224 715 T CA -0.557 61.452 62.100 -0.151 0.000 1.012 715 T CB 2.550 71.364 68.868 -0.091 0.000 1.221 715 T HN 0.442 nan 8.240 nan 0.000 0.499 716 Y N -2.264 118.021 120.300 -0.025 0.000 2.713 716 Y HA 0.760 5.310 4.550 -0.000 0.000 0.335 716 Y C -1.123 174.774 175.900 -0.006 0.000 1.222 716 Y CA -1.325 56.761 58.100 -0.023 0.000 1.061 716 Y CB 0.561 38.999 38.460 -0.037 0.000 1.314 716 Y HN 0.742 nan 8.280 nan 0.000 0.453 717 T N 2.043 116.780 114.554 0.304 0.000 2.823 717 T HA 0.457 4.806 4.350 -0.001 0.000 0.279 717 T C -1.068 173.761 174.700 0.216 0.000 0.998 717 T CA -0.867 61.376 62.100 0.239 0.000 0.994 717 T CB 1.295 70.258 68.868 0.160 0.000 0.960 717 T HN 0.657 nan 8.240 nan 0.000 0.448 718 K N 2.723 123.223 120.400 0.166 0.000 2.182 718 K HA 0.648 4.967 4.320 -0.001 0.000 0.262 718 K C -1.289 175.245 176.600 -0.109 0.000 0.957 718 K CA -0.680 55.581 56.287 -0.042 0.000 0.842 718 K CB 0.674 33.145 32.500 -0.048 0.000 1.099 718 K HN 0.444 nan 8.250 nan 0.000 0.438 719 I N 3.591 124.060 120.570 -0.169 0.000 2.465 719 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 719 I C -0.435 175.597 176.117 -0.143 0.000 1.014 719 I CA -0.722 60.535 61.300 -0.071 0.000 1.093 719 I CB 1.666 39.716 38.000 0.083 0.000 1.267 719 I HN 0.530 nan 8.210 nan 0.000 0.431 720 H N 6.486 125.635 119.070 0.131 0.000 2.517 720 H HA 0.555 5.109 4.556 -0.002 0.000 0.317 720 H C -0.723 174.706 175.328 0.169 0.000 1.080 720 H CA -0.155 55.928 56.048 0.058 0.000 1.301 720 H CB 1.208 30.978 29.762 0.013 0.000 1.425 720 H HN 0.550 nan 8.280 nan 0.000 0.471 721 F N -0.123 119.906 119.950 0.131 0.000 2.824 721 F HA 0.581 5.107 4.527 -0.002 0.000 0.330 721 F C -1.150 174.706 175.800 0.093 0.000 1.175 721 F CA -1.353 56.712 58.000 0.109 0.000 0.974 721 F CB 1.792 40.856 39.000 0.106 0.000 1.430 721 F HN 0.170 nan 8.300 nan 0.000 0.507 722 K N 2.541 123.119 120.400 0.297 0.000 2.463 722 K HA 0.526 4.845 4.320 -0.001 0.000 0.255 722 K C -3.109 173.723 176.600 0.387 0.000 0.942 722 K CA -1.978 54.413 56.287 0.173 0.000 0.814 722 K CB 2.105 34.661 32.500 0.093 0.000 1.122 722 K HN 0.505 nan 8.250 nan 0.000 0.425 723 P HA 0.177 nan 4.420 nan 0.000 0.278 723 P C -0.681 176.735 177.300 0.192 0.000 1.266 723 P CA -0.395 62.918 63.100 0.355 0.000 0.807 723 P CB 1.587 33.510 31.700 0.371 0.000 1.094 724 T N -1.540 113.120 114.554 0.177 0.000 2.938 724 T HA 0.751 5.100 4.350 -0.001 0.000 0.285 724 T C -0.179 174.594 174.700 0.121 0.000 1.028 724 T CA -0.299 61.872 62.100 0.119 0.000 1.005 724 T CB 0.788 69.713 68.868 0.095 0.000 1.157 724 T HN 0.726 nan 8.240 nan 0.000 0.550 725 G N 0.302 109.152 108.800 0.084 0.000 2.428 725 G HA2 0.418 4.377 3.960 -0.001 0.000 0.305 725 G HA3 0.418 4.377 3.960 -0.001 0.000 0.305 725 G C -1.026 173.909 174.900 0.058 0.000 1.260 725 G CA -0.618 44.532 45.100 0.082 0.000 0.853 725 G HN 0.752 nan 8.290 nan 0.000 0.480 726 S N 0.197 115.936 115.700 0.064 0.000 2.563 726 S HA 0.025 4.494 4.470 -0.001 0.000 0.294 726 S C 1.518 176.141 174.600 0.037 0.000 1.279 726 S CA 0.559 58.790 58.200 0.051 0.000 1.069 726 S CB 1.365 64.606 63.200 0.068 0.000 0.828 726 S HN 0.713 nan 8.310 nan 0.000 0.497 727 Q N 2.798 122.614 119.800 0.026 0.000 2.133 727 Q HA -0.313 4.026 4.340 -0.001 0.000 0.208 727 Q C 2.233 178.241 176.000 0.015 0.000 0.991 727 Q CA 2.125 57.939 55.803 0.018 0.000 0.867 727 Q CB -0.175 28.572 28.738 0.014 0.000 0.911 727 Q HN 0.913 nan 8.270 nan 0.000 0.417 728 Q N -0.430 119.380 119.800 0.017 0.000 2.291 728 Q HA -0.134 4.205 4.340 -0.001 0.000 0.205 728 Q C 1.840 177.846 176.000 0.011 0.000 0.970 728 Q CA 1.097 56.908 55.803 0.013 0.000 0.876 728 Q CB -0.237 28.509 28.738 0.014 0.000 0.935 728 Q HN 0.453 nan 8.270 nan 0.000 0.455 729 L N 0.371 121.605 121.223 0.018 0.000 2.275 729 L HA -0.095 4.244 4.340 -0.001 0.000 0.215 729 L C 0.566 177.421 176.870 -0.026 0.000 1.119 729 L CA 0.481 55.321 54.840 -0.001 0.000 0.790 729 L CB -0.441 41.616 42.059 -0.003 0.000 0.919 729 L HN 0.346 nan 8.230 nan 0.000 0.443 730 Q N 0.609 120.401 119.800 -0.014 0.000 2.439 730 Q HA -0.207 4.132 4.340 -0.001 0.000 0.325 730 Q C -0.262 175.718 176.000 -0.033 0.000 1.372 730 Q CA 0.528 56.321 55.803 -0.018 0.000 0.909 730 Q CB -2.136 26.590 28.738 -0.019 0.000 1.167 730 Q HN 0.479 nan 8.270 nan 0.000 0.418 731 L N -0.177 121.026 121.223 -0.033 0.000 2.513 731 L HA 0.039 4.378 4.340 -0.001 0.000 0.272 731 L C 1.388 178.240 176.870 -0.031 0.000 1.187 731 L CA 0.794 55.605 54.840 -0.047 0.000 0.895 731 L CB 0.497 42.537 42.059 -0.032 0.000 1.147 731 L HN 0.454 nan 8.230 nan 0.000 0.483 732 A N 2.463 125.252 122.820 -0.050 0.000 2.055 732 A HA 0.320 4.639 4.320 -0.001 0.000 0.205 732 A C 0.687 178.235 177.584 -0.061 0.000 1.235 732 A CA 0.789 52.800 52.037 -0.044 0.000 0.822 732 A CB 0.290 19.262 19.000 -0.047 0.000 0.903 732 A HN 0.713 nan 8.150 nan 0.000 0.473 733 S N -2.996 112.639 115.700 -0.108 0.000 2.636 733 S HA 0.634 5.104 4.470 -0.001 0.000 0.266 733 S C -0.501 173.888 174.600 -0.352 0.000 1.147 733 S CA -0.082 58.003 58.200 -0.193 0.000 0.815 733 S CB 0.744 63.854 63.200 -0.149 0.000 1.119 733 S HN 1.556 nan 8.310 nan 0.000 0.470 734 G N -0.331 108.056 108.800 -0.689 0.000 2.720 734 G HA2 0.615 4.575 3.960 -0.001 0.000 0.295 734 G HA3 0.615 4.575 3.960 -0.001 0.000 0.295 734 G C -2.118 172.184 174.900 -0.996 0.000 1.437 734 G CA -0.671 43.812 45.100 -1.029 0.000 0.886 734 G HN 0.723 nan 8.290 nan 0.000 0.509 735 E N -0.288 119.632 120.200 -0.468 0.000 2.199 735 E HA 0.505 4.854 4.350 -0.001 0.000 0.269 735 E C -1.294 175.281 176.600 -0.042 0.000 0.899 735 E CA -0.822 55.433 56.400 -0.240 0.000 0.772 735 E CB 2.934 32.510 29.700 -0.206 0.000 1.155 735 E HN 0.313 nan 8.360 nan 0.000 0.408 736 L N 3.827 125.030 121.223 -0.033 0.000 2.333 736 L HA 0.419 4.758 4.340 -0.001 0.000 0.280 736 L C -1.117 175.545 176.870 -0.348 0.000 1.004 736 L CA -0.870 53.794 54.840 -0.292 0.000 0.820 736 L CB 1.611 43.487 42.059 -0.305 0.000 1.247 736 L HN 0.350 nan 8.230 nan 0.000 0.416 737 V N 3.384 123.035 119.914 -0.440 0.000 2.435 737 V HA 0.748 4.867 4.120 -0.001 0.000 0.290 737 V C -0.471 175.450 176.094 -0.287 0.000 1.030 737 V CA -0.676 61.365 62.300 -0.432 0.000 0.881 737 V CB 1.436 32.812 31.823 -0.745 0.000 0.983 737 V HN 0.492 nan 8.190 nan 0.000 0.445 738 V N 4.295 124.116 119.914 -0.155 0.000 2.378 738 V HA 0.865 4.984 4.120 -0.001 0.000 0.288 738 V C 0.416 176.513 176.094 0.004 0.000 1.016 738 V CA 0.102 62.306 62.300 -0.160 0.000 0.840 738 V CB 1.166 32.855 31.823 -0.223 0.000 0.994 738 V HN 1.351 nan 8.190 nan 0.000 0.431 739 A N 4.061 126.898 122.820 0.028 0.000 2.374 739 A HA 0.912 5.232 4.320 -0.001 0.000 0.305 739 A C 0.033 177.622 177.584 0.009 0.000 1.053 739 A CA -0.364 51.709 52.037 0.061 0.000 0.726 739 A CB 1.507 20.551 19.000 0.074 0.000 1.229 739 A HN 1.285 nan 8.150 nan 0.000 0.431 740 A N 1.174 123.988 122.820 -0.009 0.000 2.477 740 A HA 0.633 4.952 4.320 -0.001 0.000 0.246 740 A C 0.511 178.084 177.584 -0.018 0.000 1.078 740 A CA 0.645 52.669 52.037 -0.021 0.000 0.770 740 A CB -0.040 18.959 19.000 -0.001 0.000 1.011 740 A HN 2.416 nan 8.150 nan 0.000 0.494 741 A N 2.550 125.362 122.820 -0.014 0.000 2.556 741 A HA 0.828 5.147 4.320 -0.001 0.000 0.294 741 A C -0.528 177.044 177.584 -0.020 0.000 1.091 741 A CA -0.656 51.368 52.037 -0.022 0.000 0.704 741 A CB 1.373 20.375 19.000 0.004 0.000 1.300 741 A HN 1.106 nan 8.150 nan 0.000 0.406 742 K N -0.403 119.980 120.400 -0.028 0.000 2.512 742 K HA 0.795 5.114 4.320 -0.001 0.000 0.263 742 K C -0.874 175.707 176.600 -0.031 0.000 0.966 742 K CA -0.561 55.711 56.287 -0.025 0.000 0.851 742 K CB 2.036 34.525 32.500 -0.019 0.000 1.395 742 K HN 0.613 nan 8.250 nan 0.000 0.440 743 S N 0.644 116.324 115.700 -0.033 0.000 2.513 743 S HA 0.423 4.892 4.470 -0.001 0.000 0.299 743 S C -2.079 172.515 174.600 -0.010 0.000 1.087 743 S CA -1.786 56.400 58.200 -0.024 0.000 1.012 743 S CB 1.273 64.443 63.200 -0.051 0.000 1.044 743 S HN 0.529 nan 8.310 nan 0.000 0.485 744 P HA -0.088 nan 4.420 nan 0.000 0.223 744 P C 1.365 178.668 177.300 0.004 0.000 1.144 744 P CA 0.903 64.005 63.100 0.004 0.000 0.783 744 P CB -0.178 31.529 31.700 0.013 0.000 0.771 745 V N -3.820 116.098 119.914 0.005 0.000 3.217 745 V HA -0.054 4.065 4.120 -0.001 0.000 0.264 745 V C 0.951 177.046 176.094 0.001 0.000 1.135 745 V CA 0.634 62.937 62.300 0.005 0.000 1.142 745 V CB -1.279 30.549 31.823 0.008 0.000 0.754 745 V HN 0.079 nan 8.190 nan 0.000 0.484 746 Q N 1.265 121.064 119.800 -0.003 0.000 2.421 746 Q HA 0.208 4.547 4.340 -0.001 0.000 0.255 746 Q C 1.385 177.389 176.000 0.006 0.000 1.013 746 Q CA 0.771 56.576 55.803 0.003 0.000 0.895 746 Q CB 1.221 29.961 28.738 0.003 0.000 1.271 746 Q HN 0.700 nan 8.270 nan 0.000 0.460 747 T N -3.474 111.089 114.554 0.014 0.000 3.022 747 T HA 0.052 4.401 4.350 -0.001 0.000 0.250 747 T C 0.793 175.500 174.700 0.011 0.000 1.060 747 T CA 0.303 62.410 62.100 0.012 0.000 1.013 747 T CB 0.203 69.081 68.868 0.017 0.000 0.982 747 T HN 0.663 nan 8.240 nan 0.000 0.508 748 T N -0.702 113.867 114.554 0.024 0.000 2.940 748 T HA 0.531 4.880 4.350 -0.001 0.000 0.288 748 T C 0.251 174.923 174.700 -0.046 0.000 1.045 748 T CA -0.993 61.111 62.100 0.006 0.000 1.018 748 T CB 2.156 71.098 68.868 0.124 0.000 1.151 748 T HN -0.013 nan 8.240 nan 0.000 0.529 749 K N -0.227 120.073 120.400 -0.168 0.000 2.417 749 K HA 0.172 4.491 4.320 -0.001 0.000 0.196 749 K C -0.646 175.850 176.600 -0.173 0.000 1.023 749 K CA -0.174 56.009 56.287 -0.174 0.000 1.122 749 K CB -0.115 32.264 32.500 -0.203 0.000 0.850 749 K HN 0.475 nan 8.250 nan 0.000 0.521 750 Y N 2.151 122.452 120.300 0.002 0.000 2.465 750 Y HA 0.007 4.557 4.550 -0.001 0.000 0.331 750 Y C 0.468 176.371 175.900 0.005 0.000 1.102 750 Y CA -0.401 57.698 58.100 -0.002 0.000 1.358 750 Y CB 0.291 38.703 38.460 -0.081 0.000 1.213 750 Y HN -0.024 nan 8.280 nan 0.000 0.525 751 E N 3.238 123.568 120.200 0.218 0.000 2.373 751 E HA 0.304 4.654 4.350 -0.001 0.000 0.267 751 E C -0.694 175.950 176.600 0.072 0.000 1.032 751 E CA -0.093 56.380 56.400 0.122 0.000 0.889 751 E CB 0.446 30.233 29.700 0.145 0.000 0.984 751 E HN 0.454 nan 8.360 nan 0.000 0.425 752 L N 2.248 123.482 121.223 0.018 0.000 2.331 752 L HA 0.563 4.902 4.340 -0.001 0.000 0.268 752 L C -0.165 176.674 176.870 -0.052 0.000 1.015 752 L CA -1.128 53.699 54.840 -0.021 0.000 0.807 752 L CB 0.716 42.755 42.059 -0.034 0.000 1.293 752 L HN 0.387 nan 8.230 nan 0.000 0.451 753 I N 0.559 121.081 120.570 -0.080 0.000 2.355 753 I HA 0.227 4.396 4.170 -0.001 0.000 0.288 753 I C -0.919 175.169 176.117 -0.048 0.000 0.999 753 I CA -0.309 60.913 61.300 -0.130 0.000 1.163 753 I CB 1.154 39.010 38.000 -0.241 0.000 1.316 753 I HN 0.333 nan 8.210 nan 0.000 0.454 754 Y N 7.442 127.658 120.300 -0.139 0.000 2.327 754 Y HA 0.621 5.170 4.550 -0.001 0.000 0.336 754 Y C -0.958 174.863 175.900 -0.132 0.000 1.035 754 Y CA -0.526 57.522 58.100 -0.086 0.000 1.165 754 Y CB 0.807 39.231 38.460 -0.060 0.000 1.181 754 Y HN 0.399 nan 8.280 nan 0.000 0.494 755 L N 7.210 128.150 121.223 -0.471 0.000 2.318 755 L HA 0.530 4.869 4.340 -0.001 0.000 0.277 755 L C 0.309 176.827 176.870 -0.586 0.000 1.008 755 L CA -0.733 53.826 54.840 -0.468 0.000 0.846 755 L CB 1.309 43.205 42.059 -0.272 0.000 1.220 755 L HN 0.893 nan 8.230 nan 0.000 0.423 756 G N 2.529 111.031 108.800 -0.498 0.000 2.335 756 G HA2 0.641 4.600 3.960 -0.001 0.000 0.316 756 G HA3 0.641 4.600 3.960 -0.001 0.000 0.316 756 G C -1.056 173.598 174.900 -0.409 0.000 1.129 756 G CA -0.219 44.714 45.100 -0.278 0.000 0.899 756 G HN 0.211 nan 8.290 nan 0.000 0.448 757 F N 0.708 120.418 119.950 -0.400 0.000 2.450 757 F HA 0.596 5.122 4.527 -0.001 0.000 0.332 757 F C 0.625 176.224 175.800 -0.335 0.000 1.093 757 F CA -0.638 57.082 58.000 -0.467 0.000 1.003 757 F CB 2.819 41.175 39.000 -1.074 0.000 1.151 757 F HN 0.221 nan 8.300 nan 0.000 0.474 758 T N 4.508 119.053 114.554 -0.015 0.000 2.890 758 T HA 0.549 4.898 4.350 -0.001 0.000 0.295 758 T C -0.638 174.026 174.700 -0.059 0.000 0.993 758 T CA -0.588 61.498 62.100 -0.023 0.000 0.979 758 T CB 0.642 69.494 68.868 -0.026 0.000 0.967 758 T HN 0.303 nan 8.240 nan 0.000 0.441 759 L N 2.972 124.144 121.223 -0.086 0.000 2.295 759 L HA 0.623 4.962 4.340 -0.001 0.000 0.285 759 L C 0.211 176.982 176.870 -0.166 0.000 1.035 759 L CA -0.926 53.821 54.840 -0.156 0.000 0.806 759 L CB 1.381 43.291 42.059 -0.249 0.000 1.214 759 L HN 0.382 nan 8.230 nan 0.000 0.426 760 K N 3.055 123.359 120.400 -0.159 0.000 2.292 760 K HA 0.450 4.769 4.320 -0.001 0.000 0.257 760 K C -1.015 175.516 176.600 -0.115 0.000 0.940 760 K CA -0.551 55.662 56.287 -0.123 0.000 0.811 760 K CB 1.605 34.042 32.500 -0.106 0.000 1.120 760 K HN 0.596 nan 8.250 nan 0.000 0.428 761 Q N 1.967 121.705 119.800 -0.103 0.000 2.257 761 Q HA 0.303 4.642 4.340 -0.001 0.000 0.262 761 Q C -0.568 175.396 176.000 -0.059 0.000 0.997 761 Q CA -1.163 54.588 55.803 -0.087 0.000 0.873 761 Q CB 1.358 30.037 28.738 -0.099 0.000 1.312 761 Q HN 0.544 nan 8.270 nan 0.000 0.450 762 N N 0.346 119.018 118.700 -0.046 0.000 2.381 762 N HA -0.062 4.677 4.740 -0.001 0.000 0.241 762 N C 0.836 176.329 175.510 -0.029 0.000 1.279 762 N CA 0.283 53.314 53.050 -0.032 0.000 0.896 762 N CB 0.754 39.227 38.487 -0.024 0.000 1.118 762 N HN 0.705 nan 8.380 nan 0.000 0.438 763 S N -0.992 114.696 115.700 -0.021 0.000 2.507 763 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 763 S C 1.245 175.837 174.600 -0.013 0.000 0.988 763 S CA 1.002 59.192 58.200 -0.016 0.000 0.944 763 S CB -0.271 62.922 63.200 -0.011 0.000 0.762 763 S HN 0.562 nan 8.310 nan 0.000 0.526 764 S N 0.115 115.807 115.700 -0.013 0.000 2.572 764 S HA 0.473 4.942 4.470 -0.001 0.000 0.228 764 S C 0.883 175.476 174.600 -0.012 0.000 0.963 764 S CA -0.252 57.942 58.200 -0.010 0.000 0.939 764 S CB -0.209 62.987 63.200 -0.007 0.000 0.804 764 S HN 0.594 nan 8.310 nan 0.000 0.480 765 G N 2.115 110.904 108.800 -0.019 0.000 2.569 765 G HA2 0.430 4.389 3.960 -0.001 0.000 0.249 765 G HA3 0.430 4.389 3.960 -0.001 0.000 0.249 765 G C 0.169 175.059 174.900 -0.018 0.000 1.216 765 G CA -0.120 44.968 45.100 -0.021 0.000 0.845 765 G HN 0.460 nan 8.290 nan 0.000 0.568 766 T N -1.034 113.514 114.554 -0.009 0.000 2.898 766 T HA 0.190 4.539 4.350 -0.001 0.000 0.301 766 T C 0.443 175.134 174.700 -0.014 0.000 1.049 766 T CA -0.718 61.379 62.100 -0.004 0.000 1.095 766 T CB 1.108 69.980 68.868 0.007 0.000 0.976 766 T HN 0.483 nan 8.240 nan 0.000 0.539 767 N N 1.406 120.097 118.700 -0.015 0.000 2.401 767 N HA 0.105 4.844 4.740 -0.001 0.000 0.255 767 N C 0.197 175.684 175.510 -0.038 0.000 1.110 767 N CA -1.107 51.919 53.050 -0.040 0.000 0.949 767 N CB -0.068 38.420 38.487 0.002 0.000 1.110 767 N HN 0.676 nan 8.380 nan 0.000 0.490 768 F N 3.626 123.366 119.950 -0.350 0.000 2.269 768 F HA -0.014 4.512 4.527 -0.001 0.000 0.301 768 F C 0.718 176.429 175.800 -0.149 0.000 1.082 768 F CA 1.146 58.937 58.000 -0.349 0.000 1.360 768 F CB 0.027 38.657 39.000 -0.618 0.000 1.041 768 F HN 0.502 nan 8.300 nan 0.000 0.512 769 F N -0.501 119.502 119.950 0.088 0.000 2.727 769 F HA 0.135 4.661 4.527 -0.002 0.000 0.302 769 F C 1.041 176.842 175.800 0.001 0.000 1.097 769 F CA -0.770 57.255 58.000 0.042 0.000 1.330 769 F CB -1.181 37.880 39.000 0.102 0.000 1.084 769 F HN -0.186 nan 8.300 nan 0.000 0.578 770 D N 2.451 122.924 120.400 0.121 0.000 2.424 770 D HA -0.004 4.635 4.640 -0.001 0.000 0.244 770 D C -1.704 174.621 176.300 0.042 0.000 1.134 770 D CA -1.263 52.780 54.000 0.072 0.000 0.881 770 D CB 1.893 42.713 40.800 0.033 0.000 1.191 770 D HN -0.014 nan 8.370 nan 0.000 0.445 771 P HA -0.091 nan 4.420 nan 0.000 0.218 771 P C 0.050 177.349 177.300 -0.002 0.000 1.148 771 P CA 1.274 64.383 63.100 0.015 0.000 0.822 771 P CB 0.192 31.899 31.700 0.011 0.000 0.784 772 N N -1.187 117.512 118.700 -0.002 0.000 2.251 772 N HA 0.257 4.996 4.740 -0.001 0.000 0.217 772 N C 0.053 175.553 175.510 -0.016 0.000 1.124 772 N CA -0.339 52.705 53.050 -0.009 0.000 0.843 772 N CB 0.041 38.525 38.487 -0.004 0.000 1.024 772 N HN 0.042 nan 8.380 nan 0.000 0.501 773 A N 0.656 123.460 122.820 -0.026 0.000 2.531 773 A HA 0.129 4.448 4.320 -0.001 0.000 0.236 773 A C 0.753 178.306 177.584 -0.051 0.000 1.062 773 A CA -0.075 51.935 52.037 -0.045 0.000 0.760 773 A CB 0.192 19.138 19.000 -0.090 0.000 0.995 773 A HN 0.254 nan 8.150 nan 0.000 0.501 774 S N 1.993 117.669 115.700 -0.040 0.000 2.546 774 S HA 0.060 4.529 4.470 -0.001 0.000 0.290 774 S C 1.332 175.901 174.600 -0.051 0.000 1.290 774 S CA 0.127 58.305 58.200 -0.036 0.000 1.069 774 S CB 0.153 63.340 63.200 -0.022 0.000 0.846 774 S HN 0.744 nan 8.310 nan 0.000 0.495 775 S N 3.422 119.102 115.700 -0.034 0.000 2.469 775 S HA -0.060 4.410 4.470 -0.001 0.000 0.238 775 S C 0.928 175.552 174.600 0.039 0.000 0.998 775 S CA 0.856 59.050 58.200 -0.010 0.000 0.957 775 S CB -0.173 63.034 63.200 0.011 0.000 0.764 775 S HN 0.794 nan 8.310 nan 0.000 0.514 776 D N 0.927 121.322 120.400 -0.009 0.000 2.339 776 D HA 0.160 4.800 4.640 -0.001 0.000 0.217 776 D C 0.245 176.554 176.300 0.015 0.000 1.050 776 D CA 0.049 54.028 54.000 -0.035 0.000 0.856 776 D CB 0.033 40.788 40.800 -0.073 0.000 0.922 776 D HN 0.353 nan 8.370 nan 0.000 0.518 777 L N 1.575 122.818 121.223 0.033 0.000 2.490 777 L HA 0.053 4.392 4.340 -0.001 0.000 0.274 777 L C 0.931 177.944 176.870 0.238 0.000 1.201 777 L CA 0.280 55.186 54.840 0.109 0.000 0.869 777 L CB 0.383 42.511 42.059 0.114 0.000 1.123 777 L HN -0.040 nan 8.230 nan 0.000 0.484 778 S N 2.197 118.034 115.700 0.228 0.000 2.661 778 S HA 0.830 5.300 4.470 -0.001 0.000 0.285 778 S C -0.828 173.838 174.600 0.110 0.000 1.138 778 S CA -0.883 57.428 58.200 0.185 0.000 0.855 778 S CB 2.193 65.438 63.200 0.074 0.000 1.136 778 S HN 0.429 nan 8.310 nan 0.000 0.484 779 F N -0.254 119.682 119.950 -0.024 0.000 2.593 779 F HA 0.938 5.465 4.527 -0.001 0.000 0.320 779 F C -1.389 174.406 175.800 -0.007 0.000 1.060 779 F CA -1.443 56.497 58.000 -0.099 0.000 0.940 779 F CB 1.443 40.272 39.000 -0.286 0.000 1.268 779 F HN 0.680 nan 8.300 nan 0.000 0.475 780 L N 2.547 123.932 121.223 0.270 0.000 2.562 780 L HA 0.561 4.900 4.340 -0.001 0.000 0.266 780 L C -0.439 176.586 176.870 0.259 0.000 0.949 780 L CA -0.114 54.837 54.840 0.184 0.000 0.879 780 L CB 1.746 43.853 42.059 0.080 0.000 1.278 780 L HN 1.083 nan 8.230 nan 0.000 0.404 781 T N 2.959 117.675 114.554 0.271 0.000 2.874 781 T HA 0.710 5.060 4.350 -0.001 0.000 0.281 781 T C -2.370 172.404 174.700 0.123 0.000 0.994 781 T CA -1.414 60.809 62.100 0.205 0.000 1.015 781 T CB 1.106 70.041 68.868 0.112 0.000 1.028 781 T HN 0.568 nan 8.240 nan 0.000 0.523 782 P HA 0.329 nan 4.420 nan 0.000 0.286 782 P C -2.819 174.513 177.300 0.053 0.000 1.293 782 P CA -1.821 61.324 63.100 0.074 0.000 0.770 782 P CB -1.109 30.643 31.700 0.087 0.000 1.206 783 P HA 0.277 nan 4.420 nan 0.000 0.274 783 P C -0.439 176.902 177.300 0.068 0.000 1.291 783 P CA 0.365 63.524 63.100 0.098 0.000 0.815 783 P CB -0.346 31.416 31.700 0.105 0.000 0.897 784 I N 6.924 127.524 120.570 0.050 0.000 2.352 784 I HA 0.271 4.440 4.170 -0.001 0.000 0.290 784 I C -1.792 174.425 176.117 0.166 0.000 1.036 784 I CA -2.278 59.032 61.300 0.017 0.000 1.336 784 I CB 1.057 38.949 38.000 -0.180 0.000 1.407 784 I HN 0.163 nan 8.210 nan 0.000 0.497 785 P HA 0.419 nan 4.420 nan 0.000 0.284 785 P C -1.183 176.262 177.300 0.241 0.000 1.258 785 P CA -0.262 62.901 63.100 0.105 0.000 0.824 785 P CB 1.181 32.913 31.700 0.054 0.000 1.038 786 F N -2.361 117.641 119.950 0.086 0.000 2.668 786 F HA 0.732 5.258 4.527 -0.002 0.000 0.309 786 F C -1.265 174.624 175.800 0.148 0.000 1.117 786 F CA -0.868 57.197 58.000 0.109 0.000 0.951 786 F CB 1.039 40.099 39.000 0.101 0.000 1.323 786 F HN 0.083 nan 8.300 nan 0.000 0.451 787 T N 1.794 116.536 114.554 0.313 0.000 2.886 787 T HA 0.671 5.020 4.350 -0.001 0.000 0.292 787 T C -1.714 173.198 174.700 0.354 0.000 1.012 787 T CA -0.695 61.517 62.100 0.186 0.000 0.982 787 T CB 1.600 70.519 68.868 0.083 0.000 1.018 787 T HN 0.827 nan 8.240 nan 0.000 0.451 788 Y N 0.591 120.985 120.300 0.158 0.000 2.638 788 Y HA 0.797 5.346 4.550 -0.002 0.000 0.335 788 Y C -1.716 174.261 175.900 0.129 0.000 1.155 788 Y CA -1.847 56.348 58.100 0.158 0.000 1.046 788 Y CB 0.655 39.236 38.460 0.202 0.000 1.303 788 Y HN 0.497 nan 8.280 nan 0.000 0.460 789 L N 2.793 124.158 121.223 0.237 0.000 2.319 789 L HA 0.742 5.081 4.340 -0.001 0.000 0.280 789 L C 0.404 177.430 176.870 0.260 0.000 1.099 789 L CA 0.606 55.551 54.840 0.175 0.000 0.828 789 L CB 0.477 42.658 42.059 0.204 0.000 1.150 789 L HN 0.998 nan 8.230 nan 0.000 0.442 790 G N 2.866 111.767 108.800 0.168 0.000 2.671 790 G HA2 0.255 4.215 3.960 -0.001 0.000 0.275 790 G HA3 0.255 4.215 3.960 -0.001 0.000 0.275 790 G C -1.171 173.902 174.900 0.288 0.000 1.368 790 G CA -0.521 44.728 45.100 0.248 0.000 1.044 790 G HN 0.407 nan 8.290 nan 0.000 0.543 791 Y N -0.065 120.268 120.300 0.054 0.000 2.397 791 Y HA 0.449 4.999 4.550 -0.001 0.000 0.335 791 Y C 0.229 176.180 175.900 0.086 0.000 1.213 791 Y CA 0.187 58.280 58.100 -0.011 0.000 1.391 791 Y CB 0.608 39.066 38.460 -0.004 0.000 1.293 791 Y HN 0.537 nan 8.280 nan 0.000 0.557 792 Y N -1.641 118.732 120.300 0.121 0.000 2.689 792 Y HA 0.509 5.058 4.550 -0.002 0.000 0.333 792 Y C -0.967 174.974 175.900 0.067 0.000 1.208 792 Y CA -1.621 56.519 58.100 0.067 0.000 1.055 792 Y CB 0.779 39.249 38.460 0.016 0.000 1.304 792 Y HN 0.423 nan 8.280 nan 0.000 0.455 793 Q N 0.000 119.956 119.800 0.260 0.000 2.315 793 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 793 Q CA 0.000 55.903 55.803 0.167 0.000 1.022 793 Q CB 0.000 28.803 28.738 0.108 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481