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 2iun_1_E 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 0.000 177.295 177.300 -0.009 0.000 1.155 583 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 583 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 584 E N -0.571 119.632 120.200 0.005 0.000 2.028 584 E HA 0.085 5.187 4.350 1.253 0.000 0.190 584 E C 0.164 176.776 176.600 0.020 0.000 0.984 584 E CA 1.119 57.526 56.400 0.011 0.000 0.800 584 E CB 0.215 29.926 29.700 0.018 0.000 0.758 584 E HN 0.212 nan 8.360 nan 0.000 0.448 585 V N 0.645 120.588 119.914 0.049 0.000 2.531 585 V HA 0.556 5.427 4.120 1.253 0.000 0.301 585 V C -0.568 175.605 176.094 0.132 0.000 1.034 585 V CA -0.666 61.682 62.300 0.080 0.000 0.865 585 V CB 1.539 33.420 31.823 0.097 0.000 0.995 585 V HN 0.168 nan 8.190 nan 0.000 0.424 586 A N 3.235 126.149 122.820 0.157 0.000 2.401 586 A HA 0.980 6.052 4.320 1.253 0.000 0.310 586 A C -0.084 177.792 177.584 0.486 0.000 1.075 586 A CA -0.385 51.825 52.037 0.289 0.000 0.746 586 A CB 1.981 21.105 19.000 0.205 0.000 1.277 586 A HN 0.948 nan 8.150 nan 0.000 0.425 587 T N -1.494 113.353 114.554 0.488 0.000 2.924 587 T HA 0.718 5.820 4.350 1.253 0.000 0.291 587 T C -1.046 173.700 174.700 0.076 0.000 1.045 587 T CA -0.592 61.703 62.100 0.325 0.000 1.015 587 T CB 1.462 70.462 68.868 0.219 0.000 1.103 587 T HN 1.198 nan 8.240 nan 0.000 0.496 588 Y N 1.754 121.812 120.300 -0.404 0.000 2.441 588 Y HA 0.575 5.869 4.550 1.239 0.000 0.334 588 Y C -1.162 174.498 175.900 -0.400 0.000 1.061 588 Y CA -0.726 56.958 58.100 -0.693 0.000 1.032 588 Y CB 1.537 39.032 38.460 -1.607 0.000 1.266 588 Y HN 1.258 nan 8.280 nan 0.000 0.441 589 H N 3.239 121.853 119.070 -0.760 0.000 2.996 589 H HA 0.820 6.128 4.556 1.253 0.000 0.368 589 H C -1.317 173.554 175.328 -0.760 0.000 1.185 589 H CA -1.057 54.614 56.048 -0.629 0.000 1.160 589 H CB 1.263 30.809 29.762 -0.360 0.000 1.820 589 H HN 0.909 nan 8.280 nan 0.000 0.547 590 C N 0.875 119.836 119.300 -0.564 0.000 3.288 590 C HA 1.019 6.231 4.460 1.253 0.000 0.318 590 C C 0.708 175.629 174.990 -0.115 0.000 1.356 590 C CA -0.005 58.747 59.018 -0.443 0.000 1.359 590 C CB 0.859 28.109 27.740 -0.817 0.000 1.688 590 C HN 1.908 nan 8.230 nan 0.000 0.467 591 G N 1.173 110.158 108.800 0.308 0.000 2.660 591 G HA2 0.257 4.969 3.960 1.253 0.000 0.247 591 G HA3 0.257 4.969 3.960 1.253 0.000 0.247 591 G C -1.383 173.778 174.900 0.436 0.000 1.328 591 G CA 0.220 45.636 45.100 0.527 0.000 0.884 591 G HN 1.466 nan 8.290 nan 0.000 0.531 592 D N 0.373 120.979 120.400 0.342 0.000 2.427 592 D HA 0.412 5.804 4.640 1.253 0.000 0.226 592 D C 1.648 177.999 176.300 0.084 0.000 1.076 592 D CA -0.111 53.997 54.000 0.179 0.000 0.849 592 D CB 0.449 41.284 40.800 0.057 0.000 1.052 592 D HN 0.498 nan 8.370 nan 0.000 0.515 593 N N 3.999 122.603 118.700 -0.161 0.000 2.519 593 N HA -0.144 5.348 4.740 1.253 0.000 0.186 593 N C 1.174 176.513 175.510 -0.285 0.000 1.062 593 N CA 0.762 53.455 53.050 -0.594 0.000 0.910 593 N CB -0.294 37.514 38.487 -1.131 0.000 0.958 593 N HN 0.519 nan 8.380 nan 0.000 0.445 594 L N -0.201 120.928 121.223 -0.157 0.000 2.592 594 L HA 0.278 5.370 4.340 1.253 0.000 0.227 594 L C 0.414 177.232 176.870 -0.087 0.000 1.127 594 L CA -0.118 54.657 54.840 -0.107 0.000 0.884 594 L CB -0.299 41.713 42.059 -0.079 0.000 1.065 594 L HN 0.003 nan 8.230 nan 0.000 0.457 595 L N 0.356 121.525 121.223 -0.090 0.000 3.660 595 L HA -0.315 4.777 4.340 1.253 0.000 0.440 595 L C 0.919 177.655 176.870 -0.224 0.000 1.262 595 L CA 0.362 55.120 54.840 -0.137 0.000 0.837 595 L CB -1.439 40.569 42.059 -0.086 0.000 1.689 595 L HN 0.399 nan 8.230 nan 0.000 0.890 596 E N -1.327 118.759 120.200 -0.190 0.000 2.485 596 E HA 0.125 5.227 4.350 1.253 0.000 0.213 596 E C 0.339 176.852 176.600 -0.145 0.000 0.923 596 E CA 0.161 56.482 56.400 -0.131 0.000 1.054 596 E CB 0.623 30.307 29.700 -0.026 0.000 1.077 596 E HN 0.433 nan 8.360 nan 0.000 0.509 597 S N 1.017 116.597 115.700 -0.199 0.000 2.404 597 S HA 0.237 5.459 4.470 1.253 0.000 0.309 597 S C -0.710 173.743 174.600 -0.245 0.000 1.076 597 S CA -0.486 57.648 58.200 -0.110 0.000 1.095 597 S CB 0.077 63.258 63.200 -0.032 0.000 0.972 597 S HN 0.162 nan 8.310 nan 0.000 0.484 598 Y N 2.390 122.684 120.300 -0.011 0.000 2.830 598 Y HA 0.161 5.474 4.550 1.272 0.000 0.371 598 Y C 0.804 176.624 175.900 -0.133 0.000 1.246 598 Y CA -0.946 57.113 58.100 -0.068 0.000 1.890 598 Y CB -0.673 37.760 38.460 -0.045 0.000 1.995 598 Y HN 0.653 nan 8.280 nan 0.000 0.430 599 D N -1.855 118.507 120.400 -0.064 0.000 2.479 599 D HA 0.113 5.505 4.640 1.253 0.000 0.218 599 D C -0.101 176.097 176.300 -0.170 0.000 1.177 599 D CA 0.178 54.117 54.000 -0.102 0.000 0.830 599 D CB 0.340 41.129 40.800 -0.017 0.000 1.014 599 D HN 0.030 nan 8.370 nan 0.000 0.503 600 I N 0.992 121.419 120.570 -0.239 0.000 2.359 600 I HA 0.315 5.237 4.170 1.253 0.000 0.294 600 I C -0.145 175.806 176.117 -0.277 0.000 0.987 600 I CA -1.068 60.048 61.300 -0.306 0.000 1.225 600 I CB 0.351 38.080 38.000 -0.451 0.000 1.366 600 I HN -0.139 nan 8.210 nan 0.000 0.466 601 F N 4.263 124.116 119.950 -0.161 0.000 2.438 601 F HA 0.461 5.739 4.527 1.252 0.000 0.356 601 F C 0.781 176.595 175.800 0.023 0.000 1.099 601 F CA -0.129 57.839 58.000 -0.053 0.000 1.185 601 F CB 1.079 40.103 39.000 0.041 0.000 1.115 601 F HN 0.527 nan 8.300 nan 0.000 0.526 602 A N 2.982 125.845 122.820 0.072 0.000 2.304 602 A HA 0.578 5.650 4.320 1.253 0.000 0.323 602 A C -0.267 177.252 177.584 -0.109 0.000 1.195 602 A CA -0.584 51.513 52.037 0.099 0.000 0.826 602 A CB 1.123 20.146 19.000 0.040 0.000 1.184 602 A HN 0.595 nan 8.150 nan 0.000 0.496 603 S N 1.414 116.920 115.700 -0.323 0.000 2.554 603 S HA 0.681 5.903 4.470 1.253 0.000 0.278 603 S C -0.518 173.932 174.600 -0.250 0.000 1.242 603 S CA -0.332 57.502 58.200 -0.610 0.000 1.051 603 S CB 0.051 62.317 63.200 -1.555 0.000 0.986 603 S HN 0.524 nan 8.310 nan 0.000 0.502 604 L N 4.712 125.723 121.223 -0.353 0.000 2.256 604 L HA 0.700 5.792 4.340 1.253 0.000 0.261 604 L C -2.052 174.410 176.870 -0.680 0.000 1.022 604 L CA -2.073 52.480 54.840 -0.479 0.000 0.828 604 L CB 1.408 43.209 42.059 -0.431 0.000 1.374 604 L HN 0.470 nan 8.230 nan 0.000 0.436 605 P HA 0.108 nan 4.420 nan 0.000 0.273 605 P C -0.668 176.473 177.300 -0.264 0.000 1.250 605 P CA -0.004 62.791 63.100 -0.507 0.000 0.793 605 P CB 0.247 31.735 31.700 -0.354 0.000 1.011 606 N N -1.583 117.037 118.700 -0.134 0.000 2.735 606 N HA -0.173 5.319 4.740 1.253 0.000 0.248 606 N C 0.021 175.462 175.510 -0.115 0.000 1.083 606 N CA 1.604 54.594 53.050 -0.100 0.000 0.703 606 N CB -2.718 35.705 38.487 -0.107 0.000 1.005 606 N HN 0.678 nan 8.380 nan 0.000 0.550 607 T N -1.758 112.730 114.554 -0.110 0.000 4.131 607 T HA -0.222 4.880 4.350 1.253 0.000 0.347 607 T C -0.063 174.549 174.700 -0.147 0.000 0.755 607 T CA 1.057 63.093 62.100 -0.105 0.000 1.936 607 T CB -0.809 68.021 68.868 -0.064 0.000 1.861 607 T HN 0.518 nan 8.240 nan 0.000 0.863 608 N N -0.090 118.485 118.700 -0.208 0.000 2.525 608 N HA 0.894 6.386 4.740 1.253 0.000 0.288 608 N C -0.428 174.907 175.510 -0.293 0.000 1.242 608 N CA 0.119 53.020 53.050 -0.249 0.000 0.905 608 N CB 2.023 40.324 38.487 -0.311 0.000 1.258 608 N HN 0.534 nan 8.380 nan 0.000 0.551 609 A N -0.544 122.091 122.820 -0.309 0.000 2.594 609 A HA 0.837 5.909 4.320 1.253 0.000 0.295 609 A C -1.670 175.659 177.584 -0.425 0.000 1.071 609 A CA -0.491 51.366 52.037 -0.300 0.000 0.685 609 A CB 1.363 20.306 19.000 -0.095 0.000 1.285 609 A HN 0.702 nan 8.150 nan 0.000 0.405 610 A N 1.214 123.732 122.820 -0.503 0.000 2.572 610 A HA 0.792 5.864 4.320 1.253 0.000 0.295 610 A C -1.198 176.086 177.584 -0.499 0.000 1.072 610 A CA -0.717 50.931 52.037 -0.648 0.000 0.691 610 A CB 1.332 19.549 19.000 -1.304 0.000 1.291 610 A HN 0.577 nan 8.150 nan 0.000 0.404 611 K N 0.897 121.030 120.400 -0.446 0.000 2.156 611 K HA 0.603 5.675 4.320 1.253 0.000 0.271 611 K C -0.271 176.234 176.600 -0.159 0.000 0.995 611 K CA -0.303 55.747 56.287 -0.395 0.000 0.890 611 K CB 1.665 33.931 32.500 -0.389 0.000 1.073 611 K HN 1.004 nan 8.250 nan 0.000 0.454 612 V N -1.963 117.884 119.914 -0.112 0.000 3.102 612 V HA 0.872 5.744 4.120 1.253 0.000 0.312 612 V C -0.699 175.336 176.094 -0.097 0.000 1.135 612 V CA -1.257 61.040 62.300 -0.004 0.000 1.022 612 V CB 1.848 33.630 31.823 -0.070 0.000 1.056 612 V HN 0.746 nan 8.190 nan 0.000 0.436 613 A N 1.241 123.914 122.820 -0.245 0.000 2.317 613 A HA 1.034 6.106 4.320 1.253 0.000 0.327 613 A C 0.039 177.554 177.584 -0.115 0.000 1.178 613 A CA -0.048 51.773 52.037 -0.360 0.000 0.817 613 A CB 1.008 19.548 19.000 -0.767 0.000 1.189 613 A HN 2.476 nan 8.150 nan 0.000 0.489 614 A N 0.998 123.828 122.820 0.018 0.000 2.572 614 A HA 0.738 5.810 4.320 1.253 0.000 0.295 614 A C -1.704 176.114 177.584 0.389 0.000 1.072 614 A CA -0.393 51.763 52.037 0.198 0.000 0.691 614 A CB 1.178 20.305 19.000 0.212 0.000 1.291 614 A HN 1.611 nan 8.150 nan 0.000 0.404 615 Y N 0.112 120.563 120.300 0.252 0.000 2.470 615 Y HA 0.579 5.172 4.550 0.072 0.000 0.341 615 Y C -0.890 175.141 175.900 0.218 0.000 1.021 615 Y CA -0.911 57.322 58.100 0.222 0.000 1.025 615 Y CB 1.884 40.409 38.460 0.108 0.000 1.266 615 Y HN 1.155 nan 8.280 nan 0.000 0.448 616 C N 7.791 126.753 119.300 -0.564 0.000 2.482 616 C HA 0.820 6.032 4.460 1.253 0.000 0.317 616 C C -1.302 173.352 174.990 -0.560 0.000 1.197 616 C CA -0.509 58.310 59.018 -0.331 0.000 1.432 616 C CB 0.786 28.443 27.740 -0.139 0.000 2.062 616 C HN 1.041 nan 8.230 nan 0.000 0.471 617 R N 5.175 125.515 120.500 -0.267 0.000 2.628 617 R HA 0.828 5.920 4.340 1.253 0.000 0.288 617 R C -1.801 174.459 176.300 -0.067 0.000 0.980 617 R CA -0.566 55.444 56.100 -0.151 0.000 0.891 617 R CB 1.157 31.437 30.300 -0.033 0.000 1.188 617 R HN 0.835 nan 8.270 nan 0.000 0.450 618 L N 2.796 124.003 121.223 -0.028 0.000 2.381 618 L HA 0.784 5.876 4.340 1.253 0.000 0.268 618 L C -0.769 176.176 176.870 0.125 0.000 0.997 618 L CA -1.074 53.772 54.840 0.011 0.000 0.818 618 L CB 2.252 44.341 42.059 0.051 0.000 1.310 618 L HN 0.750 nan 8.230 nan 0.000 0.416 619 A N 2.067 124.966 122.820 0.132 0.000 2.343 619 A HA 0.889 5.961 4.320 1.253 0.000 0.308 619 A C -0.719 176.948 177.584 0.139 0.000 1.092 619 A CA -0.462 51.684 52.037 0.182 0.000 0.751 619 A CB 1.598 20.648 19.000 0.083 0.000 1.203 619 A HN 0.735 nan 8.150 nan 0.000 0.452 620 A N 1.658 124.571 122.820 0.154 0.000 2.303 620 A HA 0.843 5.915 4.320 1.253 0.000 0.320 620 A C -0.069 177.490 177.584 -0.041 0.000 1.192 620 A CA 0.096 52.100 52.037 -0.056 0.000 0.821 620 A CB 0.870 19.663 19.000 -0.345 0.000 1.188 620 A HN 2.300 nan 8.150 nan 0.000 0.492 621 A N 1.518 124.309 122.820 -0.048 0.000 2.381 621 A HA 0.677 5.749 4.320 1.253 0.000 0.299 621 A C 0.821 178.385 177.584 -0.033 0.000 1.049 621 A CA 0.093 52.114 52.037 -0.028 0.000 0.715 621 A CB 0.630 19.625 19.000 -0.009 0.000 1.222 621 A HN 2.690 nan 8.150 nan 0.000 0.428 622 G N 0.868 109.654 108.800 -0.024 0.000 2.187 622 G HA2 0.126 4.838 3.960 1.253 0.000 0.261 622 G HA3 0.126 4.838 3.960 1.253 0.000 0.261 622 G C 1.679 176.578 174.900 -0.002 0.000 1.000 622 G CA 1.511 46.599 45.100 -0.020 0.000 0.718 622 G HN 2.887 nan 8.290 nan 0.000 0.519 623 G N -3.245 105.565 108.800 0.015 0.000 2.195 623 G HA2 0.001 4.713 3.960 1.253 0.000 0.246 623 G HA3 0.001 4.713 3.960 1.253 0.000 0.246 623 G C 0.308 175.228 174.900 0.033 0.000 0.984 623 G CA 0.446 45.605 45.100 0.098 0.000 0.633 623 G HN 1.638 nan 8.290 nan 0.000 0.525 624 V N 1.100 120.992 119.914 -0.036 0.000 2.435 624 V HA 0.690 5.562 4.120 1.253 0.000 0.290 624 V C 0.324 176.317 176.094 -0.169 0.000 1.030 624 V CA -0.781 61.468 62.300 -0.086 0.000 0.881 624 V CB 1.899 33.692 31.823 -0.051 0.000 0.983 624 V HN 0.298 nan 8.190 nan 0.000 0.445 625 V N 3.656 123.374 119.914 -0.328 0.000 2.448 625 V HA 0.559 5.431 4.120 1.253 0.000 0.295 625 V C 0.029 175.910 176.094 -0.354 0.000 1.025 625 V CA -0.192 61.868 62.300 -0.400 0.000 0.859 625 V CB 1.888 33.254 31.823 -0.761 0.000 0.988 625 V HN 0.904 nan 8.190 nan 0.000 0.431 626 S N 2.190 117.766 115.700 -0.207 0.000 2.568 626 S HA 0.968 6.190 4.470 1.253 0.000 0.302 626 S C 0.190 174.634 174.600 -0.260 0.000 1.082 626 S CA -0.225 57.851 58.200 -0.207 0.000 1.009 626 S CB 2.036 65.167 63.200 -0.115 0.000 1.069 626 S HN 1.219 nan 8.310 nan 0.000 0.500 627 G N 0.568 109.088 108.800 -0.467 0.000 2.550 627 G HA2 0.658 5.370 3.960 1.253 0.000 0.293 627 G HA3 0.658 5.370 3.960 1.253 0.000 0.293 627 G C -1.184 173.390 174.900 -0.542 0.000 1.402 627 G CA -0.458 44.348 45.100 -0.490 0.000 0.784 627 G HN 0.828 nan 8.290 nan 0.000 0.482 628 T N -2.348 112.066 114.554 -0.233 0.000 2.906 628 T HA 0.733 5.835 4.350 1.253 0.000 0.295 628 T C -1.190 173.650 174.700 0.233 0.000 1.075 628 T CA -0.689 61.423 62.100 0.021 0.000 1.005 628 T CB 2.100 71.009 68.868 0.068 0.000 1.136 628 T HN 1.149 nan 8.240 nan 0.000 0.498 629 I N 0.856 121.653 120.570 0.378 0.000 2.545 629 I HA 0.634 5.556 4.170 1.253 0.000 0.292 629 I C -0.951 175.351 176.117 0.308 0.000 1.040 629 I CA -0.690 60.843 61.300 0.388 0.000 1.068 629 I CB 2.141 40.438 38.000 0.495 0.000 1.251 629 I HN 0.958 nan 8.210 nan 0.000 0.424 630 Q N 5.787 125.768 119.800 0.300 0.000 2.347 630 Q HA 0.822 5.914 4.340 1.253 0.000 0.271 630 Q C -2.213 173.922 176.000 0.224 0.000 1.064 630 Q CA -0.680 55.266 55.803 0.237 0.000 0.800 630 Q CB 2.276 31.142 28.738 0.213 0.000 1.304 630 Q HN 0.589 nan 8.270 nan 0.000 0.438 631 V N 1.947 121.968 119.914 0.177 0.000 2.888 631 V HA 0.708 5.580 4.120 1.253 0.000 0.309 631 V C -0.737 175.427 176.094 0.117 0.000 1.114 631 V CA -0.598 61.781 62.300 0.132 0.000 0.940 631 V CB 2.199 34.069 31.823 0.078 0.000 1.021 631 V HN 0.870 nan 8.190 nan 0.000 0.426 632 T N 1.704 116.245 114.554 -0.021 0.000 2.894 632 T HA 0.803 5.905 4.350 1.253 0.000 0.309 632 T C -1.170 173.357 174.700 -0.288 0.000 1.208 632 T CA -0.013 61.965 62.100 -0.202 0.000 1.016 632 T CB 1.949 70.780 68.868 -0.062 0.000 1.192 632 T HN 1.061 nan 8.240 nan 0.000 0.491 633 S N 0.986 116.291 115.700 -0.658 0.000 2.636 633 S HA 0.724 5.946 4.470 1.253 0.000 0.266 633 S C -2.194 172.215 174.600 -0.319 0.000 1.147 633 S CA -0.703 57.307 58.200 -0.316 0.000 0.815 633 S CB 0.839 63.895 63.200 -0.239 0.000 1.119 633 S HN 0.850 nan 8.310 nan 0.000 0.470 634 Y N -0.407 119.805 120.300 -0.147 0.000 2.576 634 Y HA 0.857 6.156 4.550 1.248 0.000 0.346 634 Y C 0.885 176.743 175.900 -0.071 0.000 1.018 634 Y CA -0.581 57.479 58.100 -0.066 0.000 1.050 634 Y CB 0.737 39.099 38.460 -0.163 0.000 1.280 634 Y HN 0.646 nan 8.280 nan 0.000 0.474 635 A N 1.562 124.248 122.820 -0.224 0.000 1.948 635 A HA -0.080 4.992 4.320 1.253 0.000 0.220 635 A C 2.134 179.584 177.584 -0.223 0.000 1.177 635 A CA 2.314 53.952 52.037 -0.666 0.000 0.636 635 A CB -1.705 16.838 19.000 -0.762 0.000 0.815 635 A HN 1.294 nan 8.150 nan 0.000 0.449 636 G N -0.653 108.116 108.800 -0.052 0.000 2.507 636 G HA2 -0.277 4.435 3.960 1.253 0.000 0.221 636 G HA3 -0.277 4.435 3.960 1.253 0.000 0.221 636 G C 1.488 176.300 174.900 -0.146 0.000 1.119 636 G CA 0.916 46.005 45.100 -0.020 0.000 0.751 636 G HN 0.445 nan 8.290 nan 0.000 0.574 637 R N -1.335 118.965 120.500 -0.334 0.000 2.313 637 R HA 0.134 5.226 4.340 1.253 0.000 0.199 637 R C 0.141 176.378 176.300 -0.104 0.000 0.958 637 R CA -0.323 55.601 56.100 -0.292 0.000 1.047 637 R CB -0.078 29.939 30.300 -0.472 0.000 0.955 637 R HN 0.451 nan 8.270 nan 0.000 0.481 638 W N 1.835 123.004 121.300 -0.219 0.000 2.666 638 W HA 0.355 5.762 4.660 1.245 0.000 0.334 638 W C -2.491 173.956 176.519 -0.120 0.000 1.051 638 W CA -2.284 54.989 57.345 -0.120 0.000 1.224 638 W CB 1.919 31.380 29.460 0.002 0.000 1.405 638 W HN -0.179 nan 8.180 nan 0.000 0.513 639 P HA 0.034 nan 4.420 nan 0.000 0.272 639 P C -0.315 176.971 177.300 -0.023 0.000 1.230 639 P CA 0.247 63.269 63.100 -0.130 0.000 0.788 639 P CB 0.681 32.223 31.700 -0.263 0.000 0.949 640 K N 0.828 121.216 120.400 -0.021 0.000 3.147 640 K HA 0.323 5.395 4.320 1.253 0.000 0.214 640 K C -0.581 176.036 176.600 0.028 0.000 1.221 640 K CA -0.331 55.986 56.287 0.049 0.000 1.117 640 K CB 0.273 32.794 32.500 0.035 0.000 1.278 640 K HN 0.226 nan 8.250 nan 0.000 0.479 641 V N -1.220 118.675 119.914 -0.033 0.000 2.487 641 V HA 0.822 5.694 4.120 1.253 0.000 0.298 641 V C -0.026 176.068 176.094 -0.001 0.000 1.028 641 V CA 0.580 62.860 62.300 -0.033 0.000 0.860 641 V CB 0.993 32.762 31.823 -0.089 0.000 0.991 641 V HN 0.795 nan 8.190 nan 0.000 0.427 642 G N 4.715 113.582 108.800 0.113 0.000 2.631 642 G HA2 -0.098 4.614 3.960 1.253 0.000 0.504 642 G HA3 -0.098 4.614 3.960 1.253 0.000 0.504 642 G C -0.952 174.169 174.900 0.367 0.000 1.306 642 G CA -0.054 45.175 45.100 0.216 0.000 0.897 642 G HN 1.409 nan 8.290 nan 0.000 0.520 643 N N -0.368 118.539 118.700 0.345 0.000 2.448 643 N HA 0.506 5.998 4.740 1.253 0.000 0.279 643 N C 1.423 177.012 175.510 0.130 0.000 1.025 643 N CA 0.314 53.493 53.050 0.215 0.000 0.898 643 N CB 1.878 40.429 38.487 0.106 0.000 1.303 643 N HN 1.105 nan 8.380 nan 0.000 0.495 644 S N 1.989 117.553 115.700 -0.225 0.000 2.423 644 S HA -0.074 5.148 4.470 1.253 0.000 0.231 644 S C 1.673 176.169 174.600 -0.173 0.000 1.014 644 S CA 0.873 58.804 58.200 -0.449 0.000 0.965 644 S CB -0.221 62.353 63.200 -1.044 0.000 0.785 644 S HN 0.270 nan 8.310 nan 0.000 0.495 645 V N 2.832 122.678 119.914 -0.113 0.000 2.358 645 V HA -0.126 4.745 4.120 1.253 0.000 0.246 645 V C 3.150 179.230 176.094 -0.023 0.000 1.047 645 V CA 2.088 64.348 62.300 -0.066 0.000 1.035 645 V CB -1.421 30.375 31.823 -0.044 0.000 0.658 645 V HN 0.887 nan 8.190 nan 0.000 0.452 646 T N -3.047 111.512 114.554 0.009 0.000 3.031 646 T HA -0.050 5.052 4.350 1.253 0.000 0.254 646 T C 1.342 176.074 174.700 0.053 0.000 1.060 646 T CA 0.904 63.022 62.100 0.030 0.000 1.135 646 T CB -0.148 68.743 68.868 0.039 0.000 0.896 646 T HN 0.412 nan 8.240 nan 0.000 0.472 647 D N 1.500 121.955 120.400 0.091 0.000 2.327 647 D HA 0.312 5.704 4.640 1.253 0.000 0.205 647 D C 1.391 177.763 176.300 0.120 0.000 0.989 647 D CA 0.983 55.061 54.000 0.131 0.000 0.873 647 D CB -0.189 40.743 40.800 0.219 0.000 0.955 647 D HN 0.715 nan 8.370 nan 0.000 0.515 648 G N 0.946 109.789 108.800 0.071 0.000 2.787 648 G HA2 -0.241 4.471 3.960 1.253 0.000 0.685 648 G HA3 -0.241 4.471 3.960 1.253 0.000 0.685 648 G C -0.466 174.505 174.900 0.118 0.000 1.437 648 G CA -0.678 44.443 45.100 0.035 0.000 0.872 648 G HN 0.202 nan 8.290 nan 0.000 0.566 649 I N 1.233 121.821 120.570 0.030 0.000 2.297 649 I HA 0.365 5.287 4.170 1.253 0.000 0.291 649 I C 0.550 176.815 176.117 0.246 0.000 1.033 649 I CA -0.162 61.231 61.300 0.155 0.000 1.253 649 I CB 1.090 38.926 38.000 -0.273 0.000 1.396 649 I HN 0.331 nan 8.210 nan 0.000 0.476 650 K N 7.460 128.099 120.400 0.398 0.000 2.324 650 K HA 0.767 5.839 4.320 1.253 0.000 0.253 650 K C -1.069 175.790 176.600 0.430 0.000 0.932 650 K CA -0.584 55.883 56.287 0.299 0.000 0.799 650 K CB 2.223 34.843 32.500 0.199 0.000 1.154 650 K HN 0.469 nan 8.250 nan 0.000 0.425 651 F N -0.775 119.365 119.950 0.315 0.000 2.773 651 F HA 0.787 6.058 4.527 1.239 0.000 0.314 651 F C -1.918 174.154 175.800 0.454 0.000 1.160 651 F CA -1.296 56.875 58.000 0.285 0.000 0.920 651 F CB 0.952 40.129 39.000 0.294 0.000 1.323 651 F HN 0.479 nan 8.300 nan 0.000 0.457 652 A N 1.609 124.736 122.820 0.512 0.000 2.539 652 A HA 0.880 5.952 4.320 1.253 0.000 0.296 652 A C -1.377 176.486 177.584 0.465 0.000 1.073 652 A CA -0.543 51.676 52.037 0.305 0.000 0.700 652 A CB 1.718 20.708 19.000 -0.017 0.000 1.296 652 A HN 1.555 nan 8.150 nan 0.000 0.405 653 I N -0.942 119.852 120.570 0.374 0.000 2.934 653 I HA 0.871 5.793 4.170 1.253 0.000 0.306 653 I C -1.636 174.589 176.117 0.179 0.000 1.110 653 I CA -1.097 60.458 61.300 0.425 0.000 1.019 653 I CB 2.171 40.410 38.000 0.398 0.000 1.227 653 I HN 0.308 nan 8.210 nan 0.000 0.434 654 V N 5.003 124.989 119.914 0.120 0.000 2.448 654 V HA 0.363 5.235 4.120 1.253 0.000 0.295 654 V C 0.046 176.326 176.094 0.309 0.000 1.025 654 V CA -0.620 61.693 62.300 0.020 0.000 0.859 654 V CB 1.704 33.346 31.823 -0.301 0.000 0.988 654 V HN 0.552 nan 8.190 nan 0.000 0.431 655 V N 4.673 124.719 119.914 0.219 0.000 2.432 655 V HA 0.424 5.296 4.120 1.253 0.000 0.275 655 V C 0.437 176.553 176.094 0.036 0.000 1.043 655 V CA -0.141 62.256 62.300 0.161 0.000 0.925 655 V CB 1.679 33.532 31.823 0.050 0.000 0.985 655 V HN 1.013 nan 8.190 nan 0.000 0.466 656 S N 4.331 120.041 115.700 0.017 0.000 2.158 656 S HA 0.381 5.603 4.470 1.253 0.000 0.160 656 S C -2.165 172.412 174.600 -0.038 0.000 1.693 656 S CA -1.244 56.959 58.200 0.006 0.000 1.251 656 S CB 1.330 64.573 63.200 0.071 0.000 1.153 656 S HN 0.481 nan 8.310 nan 0.000 0.439 657 P HA -0.068 nan 4.420 nan 0.000 0.216 657 P C -1.523 175.725 177.300 -0.087 0.000 1.154 657 P CA 1.428 64.400 63.100 -0.214 0.000 0.865 657 P CB -1.019 30.500 31.700 -0.302 0.000 0.789 658 P HA 0.045 nan 4.420 nan 0.000 0.255 658 P C 1.085 178.375 177.300 -0.017 0.000 1.357 658 P CA 0.475 63.517 63.100 -0.097 0.000 0.839 658 P CB -1.003 30.678 31.700 -0.032 0.000 1.356 659 M N -0.758 118.850 119.600 0.012 0.000 2.460 659 M HA -0.087 5.145 4.480 1.253 0.000 0.263 659 M C 1.184 177.500 176.300 0.027 0.000 1.071 659 M CA 1.707 57.029 55.300 0.037 0.000 1.096 659 M CB -0.951 31.694 32.600 0.075 0.000 1.408 659 M HN -0.203 nan 8.290 nan 0.000 0.463 660 D N 2.649 123.054 120.400 0.009 0.000 2.178 660 D HA -0.222 5.170 4.640 1.253 0.000 0.202 660 D C 1.461 177.760 176.300 -0.002 0.000 0.974 660 D CA 1.772 55.772 54.000 -0.001 0.000 0.841 660 D CB -0.488 40.304 40.800 -0.015 0.000 0.953 660 D HN 0.760 nan 8.370 nan 0.000 0.478 661 K N -0.831 119.565 120.400 -0.006 0.000 2.358 661 K HA 0.160 5.232 4.320 1.253 0.000 0.200 661 K C -0.155 176.464 176.600 0.031 0.000 1.030 661 K CA -0.282 56.011 56.287 0.010 0.000 1.097 661 K CB 0.670 33.175 32.500 0.007 0.000 0.862 661 K HN -0.137 nan 8.250 nan 0.000 0.534 662 D N 1.077 121.497 120.400 0.032 0.000 2.527 662 D HA 0.215 5.607 4.640 1.253 0.000 0.242 662 D C -2.354 173.965 176.300 0.032 0.000 1.285 662 D CA -2.036 51.987 54.000 0.038 0.000 0.886 662 D CB 1.721 42.555 40.800 0.057 0.000 1.402 662 D HN -0.189 nan 8.370 nan 0.000 0.528 663 P HA -0.031 nan 4.420 nan 0.000 0.222 663 P C 1.407 178.724 177.300 0.027 0.000 1.147 663 P CA 0.457 63.576 63.100 0.032 0.000 0.790 663 P CB 0.328 32.044 31.700 0.027 0.000 0.780 664 R N -0.030 120.481 120.500 0.018 0.000 2.237 664 R HA -0.009 5.083 4.340 1.253 0.000 0.219 664 R C 1.962 178.260 176.300 -0.003 0.000 1.080 664 R CA 1.447 57.551 56.100 0.007 0.000 0.995 664 R CB -0.917 29.386 30.300 0.005 0.000 0.875 664 R HN 0.326 nan 8.270 nan 0.000 0.462 665 S N 0.165 115.868 115.700 0.006 0.000 2.562 665 S HA -0.030 5.192 4.470 1.253 0.000 0.221 665 S C 0.919 175.516 174.600 -0.004 0.000 0.975 665 S CA -0.060 58.135 58.200 -0.009 0.000 0.918 665 S CB -0.158 63.049 63.200 0.011 0.000 0.772 665 S HN 0.039 nan 8.310 nan 0.000 0.531 666 N N 1.940 120.659 118.700 0.032 0.000 3.178 666 N HA 0.240 5.732 4.740 1.253 0.000 0.300 666 N C 0.633 176.161 175.510 0.031 0.000 1.242 666 N CA -0.224 52.881 53.050 0.093 0.000 1.192 666 N CB -0.629 37.939 38.487 0.136 0.000 1.463 666 N HN 0.445 nan 8.380 nan 0.000 0.539 667 L N -0.463 120.716 121.223 -0.074 0.000 2.141 667 L HA -0.047 5.045 4.340 1.253 0.000 0.209 667 L C 1.669 178.543 176.870 0.007 0.000 1.094 667 L CA 0.748 55.478 54.840 -0.182 0.000 0.763 667 L CB -0.127 41.497 42.059 -0.725 0.000 0.908 667 L HN 0.296 nan 8.230 nan 0.000 0.437 668 S N -1.501 114.206 115.700 0.010 0.000 2.548 668 S HA 0.034 5.256 4.470 1.253 0.000 0.215 668 S C 0.452 174.999 174.600 -0.089 0.000 0.976 668 S CA -0.094 58.128 58.200 0.037 0.000 0.908 668 S CB 0.159 63.266 63.200 -0.155 0.000 0.781 668 S HN 0.376 nan 8.310 nan 0.000 0.519 669 Q N -0.360 119.431 119.800 -0.014 0.000 2.479 669 Q HA -0.162 4.930 4.340 1.253 0.000 0.282 669 Q C -1.299 174.732 176.000 0.051 0.000 1.279 669 Q CA 0.087 55.937 55.803 0.078 0.000 0.815 669 Q CB -1.653 27.207 28.738 0.205 0.000 1.204 669 Q HN 0.574 nan 8.270 nan 0.000 0.444 670 W N 0.343 121.715 121.300 0.119 0.000 2.170 670 W HA 0.125 5.519 4.660 1.222 0.000 0.342 670 W C 1.471 178.027 176.519 0.062 0.000 1.294 670 W CA -0.255 57.140 57.345 0.084 0.000 1.246 670 W CB 0.248 29.744 29.460 0.060 0.000 1.156 670 W HN 0.280 nan 8.180 nan 0.000 0.572 671 L N 2.603 123.994 121.223 0.281 0.000 2.395 671 L HA 0.231 5.323 4.340 1.253 0.000 0.218 671 L C 1.212 178.158 176.870 0.126 0.000 1.130 671 L CA 0.808 55.748 54.840 0.167 0.000 0.826 671 L CB -0.958 41.176 42.059 0.126 0.000 0.941 671 L HN 0.668 nan 8.230 nan 0.000 0.451 672 G N -0.996 107.880 108.800 0.127 0.000 2.336 672 G HA2 0.510 5.222 3.960 1.253 0.000 0.300 672 G HA3 0.510 5.222 3.960 1.253 0.000 0.300 672 G C -2.166 172.660 174.900 -0.124 0.000 1.375 672 G CA -0.158 44.948 45.100 0.011 0.000 0.885 672 G HN 0.071 nan 8.290 nan 0.000 0.599 673 A N -0.338 122.332 122.820 -0.250 0.000 2.422 673 A HA 0.892 5.964 4.320 1.253 0.000 0.302 673 A C -0.181 177.077 177.584 -0.543 0.000 1.041 673 A CA -0.323 51.376 52.037 -0.563 0.000 0.708 673 A CB 1.815 20.338 19.000 -0.795 0.000 1.257 673 A HN 1.188 nan 8.150 nan 0.000 0.414 674 T N 1.686 115.778 114.554 -0.770 0.000 2.799 674 T HA 0.534 5.636 4.350 1.253 0.000 0.286 674 T C -0.274 174.103 174.700 -0.538 0.000 0.973 674 T CA -0.208 61.541 62.100 -0.585 0.000 1.035 674 T CB 1.025 69.525 68.868 -0.615 0.000 0.932 674 T HN 0.479 nan 8.240 nan 0.000 0.469 675 V N 4.138 123.919 119.914 -0.221 0.000 2.513 675 V HA 0.653 5.525 4.120 1.253 0.000 0.299 675 V C -0.790 175.373 176.094 0.116 0.000 1.035 675 V CA -0.921 61.355 62.300 -0.040 0.000 0.889 675 V CB 1.577 33.433 31.823 0.055 0.000 0.988 675 V HN 0.841 nan 8.190 nan 0.000 0.440 676 F N 6.738 126.710 119.950 0.037 0.000 2.565 676 F HA 0.762 6.042 4.527 1.256 0.000 0.313 676 F C -2.454 173.402 175.800 0.094 0.000 1.091 676 F CA -2.417 55.617 58.000 0.057 0.000 0.915 676 F CB 2.636 41.670 39.000 0.057 0.000 1.208 676 F HN 0.325 nan 8.300 nan 0.000 0.453 677 P HA 0.156 nan 4.420 nan 0.000 0.269 677 P C -0.921 176.150 177.300 -0.382 0.000 1.209 677 P CA -0.164 62.303 63.100 -1.056 0.000 0.776 677 P CB 0.754 32.004 31.700 -0.750 0.000 0.876 678 A N 2.461 125.114 122.820 -0.279 0.000 2.587 678 A HA 0.341 5.413 4.320 1.253 0.000 0.235 678 A C 1.552 179.080 177.584 -0.092 0.000 1.044 678 A CA 0.799 52.774 52.037 -0.103 0.000 0.754 678 A CB -1.506 17.462 19.000 -0.054 0.000 0.968 678 A HN 0.935 nan 8.150 nan 0.000 0.509 679 G N 0.511 109.280 108.800 -0.052 0.000 2.179 679 G HA2 0.136 4.848 3.960 1.253 0.000 0.257 679 G HA3 0.136 4.848 3.960 1.253 0.000 0.257 679 G C 0.534 175.407 174.900 -0.044 0.000 1.010 679 G CA 0.624 45.698 45.100 -0.043 0.000 0.736 679 G HN 2.240 nan 8.290 nan 0.000 0.513 680 A N -0.109 122.689 122.820 -0.036 0.000 2.388 680 A HA 0.692 5.764 4.320 1.253 0.000 0.257 680 A C 0.887 178.476 177.584 0.008 0.000 1.095 680 A CA 1.015 53.043 52.037 -0.015 0.000 0.791 680 A CB 0.524 19.535 19.000 0.018 0.000 1.029 680 A HN 1.421 nan 8.150 nan 0.000 0.489 681 T N 0.940 115.475 114.554 -0.030 0.000 2.916 681 T HA 0.233 5.334 4.350 1.253 0.000 0.303 681 T C 1.665 176.346 174.700 -0.031 0.000 1.025 681 T CA 0.482 62.541 62.100 -0.067 0.000 1.142 681 T CB 0.163 68.956 68.868 -0.125 0.000 0.947 681 T HN 1.003 nan 8.240 nan 0.000 0.544 682 T N 2.768 117.300 114.554 -0.036 0.000 3.007 682 T HA 0.003 5.105 4.350 1.253 0.000 0.270 682 T C 2.256 176.864 174.700 -0.154 0.000 1.107 682 T CA 0.856 62.986 62.100 0.050 0.000 1.118 682 T CB -0.485 68.380 68.868 -0.005 0.000 0.889 682 T HN 0.713 nan 8.240 nan 0.000 0.506 683 A N 2.239 124.807 122.820 -0.420 0.000 1.948 683 A HA -0.017 5.055 4.320 1.253 0.000 0.220 683 A C 2.347 179.625 177.584 -0.510 0.000 1.177 683 A CA 1.645 53.249 52.037 -0.722 0.000 0.636 683 A CB -1.096 17.422 19.000 -0.804 0.000 0.815 683 A HN 0.588 nan 8.150 nan 0.000 0.449 684 L N -2.221 118.779 121.223 -0.372 0.000 2.197 684 L HA -0.225 4.867 4.340 1.253 0.000 0.215 684 L C 1.892 178.469 176.870 -0.488 0.000 1.095 684 L CA 1.321 55.897 54.840 -0.439 0.000 0.764 684 L CB -0.518 41.130 42.059 -0.684 0.000 0.897 684 L HN 0.463 nan 8.230 nan 0.000 0.436 685 F N -1.527 118.363 119.950 -0.100 0.000 2.727 685 F HA 0.136 5.425 4.527 1.270 0.000 0.302 685 F C 1.433 177.278 175.800 0.074 0.000 1.097 685 F CA -0.207 57.760 58.000 -0.056 0.000 1.330 685 F CB -0.119 38.691 39.000 -0.317 0.000 1.084 685 F HN -0.196 nan 8.300 nan 0.000 0.578 686 S N 1.652 117.445 115.700 0.155 0.000 2.548 686 S HA 0.230 5.452 4.470 1.253 0.000 0.277 686 S C -2.245 172.593 174.600 0.397 0.000 1.315 686 S CA -1.200 57.133 58.200 0.221 0.000 1.050 686 S CB 0.676 63.989 63.200 0.188 0.000 0.918 686 S HN -0.182 nan 8.310 nan 0.000 0.497 687 P HA -0.065 nan 4.420 nan 0.000 0.264 687 P C 0.046 177.442 177.300 0.159 0.000 1.183 687 P CA -0.041 63.202 63.100 0.239 0.000 0.763 687 P CB 0.254 31.989 31.700 0.058 0.000 0.807 688 N N 5.146 123.880 118.700 0.056 0.000 2.292 688 N HA -0.090 5.402 4.740 1.253 0.000 0.258 688 N C -1.248 174.056 175.510 -0.344 0.000 1.261 688 N CA -0.728 52.166 53.050 -0.261 0.000 0.845 688 N CB 0.511 38.906 38.487 -0.154 0.000 1.064 688 N HN 0.240 nan 8.380 nan 0.000 0.471 689 P HA -0.104 nan 4.420 nan 0.000 0.217 689 P C 0.681 177.726 177.300 -0.425 0.000 1.151 689 P CA 1.368 64.140 63.100 -0.548 0.000 0.828 689 P CB -0.022 31.210 31.700 -0.779 0.000 0.788 690 Y N 0.704 120.859 120.300 -0.242 0.000 2.220 690 Y HA 0.056 5.358 4.550 1.253 0.000 0.291 690 Y C 2.954 178.807 175.900 -0.078 0.000 1.129 690 Y CA 1.532 59.552 58.100 -0.133 0.000 1.161 690 Y CB -1.773 36.622 38.460 -0.108 0.000 0.997 690 Y HN -0.040 nan 8.280 nan 0.000 0.522 691 G N -1.220 107.631 108.800 0.085 0.000 2.448 691 G HA2 -0.207 4.505 3.960 1.253 0.000 0.219 691 G HA3 -0.207 4.505 3.960 1.253 0.000 0.219 691 G C 1.780 176.691 174.900 0.019 0.000 1.127 691 G CA 1.272 46.407 45.100 0.057 0.000 0.766 691 G HN 0.365 nan 8.290 nan 0.000 0.552 692 S N -0.165 115.522 115.700 -0.021 0.000 2.436 692 S HA 0.141 5.363 4.470 1.253 0.000 0.228 692 S C 0.740 175.324 174.600 -0.028 0.000 1.014 692 S CA -0.378 57.806 58.200 -0.027 0.000 0.950 692 S CB -0.055 63.117 63.200 -0.046 0.000 0.784 692 S HN 0.137 nan 8.310 nan 0.000 0.504 693 L N 3.737 124.945 121.223 -0.026 0.000 2.628 693 L HA 0.036 5.128 4.340 1.253 0.000 0.274 693 L C 0.813 177.677 176.870 -0.011 0.000 1.209 693 L CA 0.606 55.435 54.840 -0.018 0.000 0.930 693 L CB -0.646 41.416 42.059 0.004 0.000 1.183 693 L HN 0.264 nan 8.230 nan 0.000 0.492 694 N N 0.502 119.191 118.700 -0.018 0.000 2.900 694 N HA -0.265 5.227 4.740 1.253 0.000 0.240 694 N C 1.034 176.530 175.510 -0.023 0.000 0.953 694 N CA 1.503 54.542 53.050 -0.019 0.000 0.950 694 N CB -1.196 37.282 38.487 -0.014 0.000 1.102 694 N HN 0.835 nan 8.380 nan 0.000 0.593 695 T N -2.338 112.202 114.554 -0.022 0.000 3.023 695 T HA 0.364 5.466 4.350 1.253 0.000 0.253 695 T C 0.819 175.499 174.700 -0.032 0.000 1.038 695 T CA -0.271 61.812 62.100 -0.027 0.000 0.962 695 T CB 0.738 69.596 68.868 -0.017 0.000 1.018 695 T HN 0.317 nan 8.240 nan 0.000 0.521 696 I N 2.687 123.238 120.570 -0.032 0.000 2.638 696 I HA 0.265 5.187 4.170 1.253 0.000 0.286 696 I C -0.424 175.663 176.117 -0.050 0.000 1.088 696 I CA -0.107 61.171 61.300 -0.037 0.000 1.397 696 I CB 1.199 39.179 38.000 -0.034 0.000 1.414 696 I HN 0.086 nan 8.210 nan 0.000 0.566 697 T N 5.020 119.534 114.554 -0.067 0.000 2.795 697 T HA 0.272 5.374 4.350 1.253 0.000 0.282 697 T C -0.321 174.334 174.700 -0.075 0.000 0.980 697 T CA -0.344 61.700 62.100 -0.092 0.000 1.012 697 T CB 0.983 69.751 68.868 -0.167 0.000 0.936 697 T HN 0.566 nan 8.240 nan 0.000 0.457 698 T N 4.571 119.089 114.554 -0.059 0.000 2.744 698 T HA 0.446 5.548 4.350 1.253 0.000 0.291 698 T C 0.327 175.012 174.700 -0.025 0.000 0.957 698 T CA -0.541 61.538 62.100 -0.035 0.000 1.002 698 T CB 0.231 69.085 68.868 -0.023 0.000 0.919 698 T HN 0.317 nan 8.240 nan 0.000 0.468 699 L N 4.919 126.142 121.223 -0.000 0.000 2.418 699 L HA 0.376 5.468 4.340 1.253 0.000 0.265 699 L C -1.879 175.041 176.870 0.083 0.000 1.143 699 L CA -2.323 52.550 54.840 0.055 0.000 0.809 699 L CB 0.208 42.330 42.059 0.104 0.000 1.124 699 L HN 0.331 nan 8.230 nan 0.000 0.456 700 P HA -0.055 nan 4.420 nan 0.000 0.266 700 P C 0.289 177.670 177.300 0.135 0.000 1.193 700 P CA 0.068 63.237 63.100 0.116 0.000 0.770 700 P CB 0.648 32.428 31.700 0.133 0.000 0.836 701 S N 1.854 117.609 115.700 0.092 0.000 2.478 701 S HA 0.047 5.269 4.470 1.253 0.000 0.222 701 S C 0.930 175.586 174.600 0.093 0.000 1.008 701 S CA 0.179 58.426 58.200 0.079 0.000 0.928 701 S CB -0.583 62.644 63.200 0.046 0.000 0.781 701 S HN 0.346 nan 8.310 nan 0.000 0.518 702 I N 3.366 123.991 120.570 0.093 0.000 2.268 702 I HA 0.278 5.200 4.170 1.253 0.000 0.298 702 I C 0.896 177.078 176.117 0.109 0.000 1.185 702 I CA -0.477 60.867 61.300 0.073 0.000 1.548 702 I CB -0.477 37.546 38.000 0.039 0.000 1.492 702 I HN 0.304 nan 8.210 nan 0.000 0.711 703 A N 4.315 127.226 122.820 0.152 0.000 2.609 703 A HA 0.174 5.246 4.320 1.253 0.000 0.232 703 A C 1.322 178.995 177.584 0.148 0.000 1.041 703 A CA 0.979 53.180 52.037 0.273 0.000 0.753 703 A CB 0.060 19.154 19.000 0.157 0.000 0.966 703 A HN 1.139 nan 8.150 nan 0.000 0.510 704 S N -0.306 115.508 115.700 0.189 0.000 1.479 704 S HA -0.169 5.053 4.470 1.253 0.000 0.247 704 S C 0.259 174.623 174.600 -0.392 0.000 0.765 704 S CA 0.978 59.098 58.200 -0.133 0.000 1.208 704 S CB -1.986 61.139 63.200 -0.126 0.000 1.401 704 S HN 0.799 nan 8.310 nan 0.000 0.505 705 D N 1.688 121.956 120.400 -0.220 0.000 2.587 705 D HA 0.284 5.676 4.640 1.253 0.000 0.233 705 D C 0.882 177.125 176.300 -0.095 0.000 1.213 705 D CA 0.262 54.145 54.000 -0.195 0.000 0.827 705 D CB -0.599 40.166 40.800 -0.059 0.000 1.006 705 D HN 0.852 nan 8.370 nan 0.000 0.490 706 W N -0.210 121.167 121.300 0.129 0.000 3.388 706 W HA 0.169 5.578 4.660 1.247 0.000 0.324 706 W C 0.053 176.721 176.519 0.248 0.000 1.250 706 W CA -0.871 56.565 57.345 0.152 0.000 1.809 706 W CB -1.300 28.241 29.460 0.134 0.000 1.083 706 W HN -0.107 nan 8.180 nan 0.000 0.685 707 Y N 2.912 123.243 120.300 0.052 0.000 2.721 707 Y HA 0.193 5.493 4.550 1.250 0.000 0.329 707 Y C -0.203 175.819 175.900 0.203 0.000 1.211 707 Y CA 0.386 58.599 58.100 0.189 0.000 1.512 707 Y CB 0.643 39.103 38.460 0.001 0.000 1.249 707 Y HN -0.200 nan 8.280 nan 0.000 0.549 708 V N 9.379 129.046 119.914 -0.411 0.000 2.448 708 V HA 0.344 5.216 4.120 1.253 0.000 0.295 708 V C -2.125 173.563 176.094 -0.676 0.000 1.025 708 V CA -2.162 59.878 62.300 -0.433 0.000 0.859 708 V CB 1.479 33.064 31.823 -0.397 0.000 0.988 708 V HN 0.724 nan 8.190 nan 0.000 0.431 709 P HA 0.167 nan 4.420 nan 0.000 0.269 709 P C 0.912 178.141 177.300 -0.119 0.000 1.215 709 P CA -0.072 62.940 63.100 -0.146 0.000 0.780 709 P CB 0.834 32.575 31.700 0.069 0.000 0.898 710 E N 0.937 121.101 120.200 -0.060 0.000 2.086 710 E HA -0.238 4.864 4.350 1.253 0.000 0.200 710 E C 1.725 178.381 176.600 0.093 0.000 1.012 710 E CA 2.203 58.577 56.400 -0.043 0.000 0.812 710 E CB -0.328 29.332 29.700 -0.067 0.000 0.743 710 E HN 0.578 nan 8.360 nan 0.000 0.453 711 S N 0.070 115.815 115.700 0.075 0.000 2.507 711 S HA -0.083 5.139 4.470 1.253 0.000 0.235 711 S C 1.240 175.865 174.600 0.042 0.000 0.988 711 S CA 1.091 59.340 58.200 0.083 0.000 0.944 711 S CB -0.263 62.974 63.200 0.062 0.000 0.762 711 S HN 0.238 nan 8.310 nan 0.000 0.526 712 N N 0.389 119.093 118.700 0.008 0.000 2.353 712 N HA 0.318 5.810 4.740 1.253 0.000 0.185 712 N C -0.411 175.068 175.510 -0.052 0.000 1.098 712 N CA -0.175 52.860 53.050 -0.024 0.000 0.872 712 N CB 0.030 38.495 38.487 -0.036 0.000 0.970 712 N HN 0.340 nan 8.380 nan 0.000 0.467 713 L N 1.022 122.223 121.223 -0.036 0.000 2.416 713 L HA 0.047 5.139 4.340 1.253 0.000 0.272 713 L C 1.551 178.405 176.870 -0.027 0.000 1.161 713 L CA -0.425 54.383 54.840 -0.054 0.000 0.845 713 L CB 1.046 43.123 42.059 0.029 0.000 1.119 713 L HN -0.044 nan 8.230 nan 0.000 0.464 714 V N 1.161 121.038 119.914 -0.060 0.000 2.233 714 V HA -0.155 4.717 4.120 1.253 0.000 0.247 714 V C 1.052 177.094 176.094 -0.087 0.000 1.050 714 V CA 2.212 64.475 62.300 -0.063 0.000 1.010 714 V CB -0.591 31.196 31.823 -0.059 0.000 0.637 714 V HN 1.009 nan 8.190 nan 0.000 0.444 715 T N -1.620 112.887 114.554 -0.078 0.000 2.864 715 T HA 0.698 5.800 4.350 1.253 0.000 0.299 715 T C -1.080 173.593 174.700 -0.046 0.000 1.166 715 T CA -0.496 61.521 62.100 -0.138 0.000 1.007 715 T CB 2.612 71.426 68.868 -0.090 0.000 1.219 715 T HN 0.492 nan 8.240 nan 0.000 0.506 716 Y N -2.304 117.977 120.300 -0.032 0.000 2.741 716 Y HA 0.736 6.039 4.550 1.255 0.000 0.339 716 Y C -1.244 174.648 175.900 -0.014 0.000 1.226 716 Y CA -1.298 56.783 58.100 -0.032 0.000 1.072 716 Y CB 0.542 38.973 38.460 -0.048 0.000 1.331 716 Y HN 0.766 nan 8.280 nan 0.000 0.453 717 T N 2.136 116.888 114.554 0.331 0.000 2.855 717 T HA 0.479 5.581 4.350 1.253 0.000 0.281 717 T C -1.213 173.614 174.700 0.213 0.000 1.007 717 T CA -0.913 61.333 62.100 0.243 0.000 1.009 717 T CB 1.470 70.431 68.868 0.155 0.000 0.983 717 T HN 0.630 nan 8.240 nan 0.000 0.455 718 K N 2.613 123.107 120.400 0.157 0.000 2.244 718 K HA 0.628 5.700 4.320 1.253 0.000 0.260 718 K C -1.366 175.177 176.600 -0.095 0.000 0.951 718 K CA -0.693 55.580 56.287 -0.024 0.000 0.826 718 K CB 0.832 33.328 32.500 -0.006 0.000 1.108 718 K HN 0.436 nan 8.250 nan 0.000 0.433 719 I N 3.785 124.259 120.570 -0.160 0.000 2.474 719 I HA 0.251 5.173 4.170 1.253 0.000 0.294 719 I C -0.234 175.797 176.117 -0.144 0.000 1.005 719 I CA -0.643 60.620 61.300 -0.061 0.000 1.113 719 I CB 1.586 39.629 38.000 0.072 0.000 1.289 719 I HN 0.510 nan 8.210 nan 0.000 0.436 720 H N 6.242 125.405 119.070 0.156 0.000 2.463 720 H HA 0.644 5.952 4.556 1.255 0.000 0.332 720 H C -0.873 174.595 175.328 0.234 0.000 1.127 720 H CA -0.334 55.783 56.048 0.115 0.000 1.238 720 H CB 1.615 31.399 29.762 0.037 0.000 1.478 720 H HN 0.543 nan 8.280 nan 0.000 0.499 721 F N -0.725 119.309 119.950 0.140 0.000 2.745 721 F HA 0.509 5.808 4.527 1.287 0.000 0.316 721 F C -1.409 174.449 175.800 0.096 0.000 1.155 721 F CA -1.303 56.764 58.000 0.112 0.000 0.937 721 F CB 1.846 40.912 39.000 0.110 0.000 1.361 721 F HN 0.206 nan 8.300 nan 0.000 0.472 722 K N 2.757 123.307 120.400 0.250 0.000 2.413 722 K HA 0.569 5.641 4.320 1.253 0.000 0.257 722 K C -3.057 173.728 176.600 0.308 0.000 0.946 722 K CA -1.909 54.444 56.287 0.111 0.000 0.823 722 K CB 2.030 34.581 32.500 0.085 0.000 1.109 722 K HN 0.530 nan 8.250 nan 0.000 0.427 723 P HA 0.264 nan 4.420 nan 0.000 0.284 723 P C -0.715 176.690 177.300 0.175 0.000 1.287 723 P CA -0.440 62.853 63.100 0.322 0.000 0.824 723 P CB 1.585 33.486 31.700 0.336 0.000 1.180 724 T N -2.218 112.440 114.554 0.173 0.000 2.883 724 T HA 0.777 5.879 4.350 1.253 0.000 0.284 724 T C -0.306 174.466 174.700 0.119 0.000 1.041 724 T CA -0.212 61.957 62.100 0.116 0.000 1.007 724 T CB 0.850 69.777 68.868 0.099 0.000 1.220 724 T HN 0.754 nan 8.240 nan 0.000 0.552 725 G N 0.335 109.185 108.800 0.084 0.000 2.336 725 G HA2 0.373 5.085 3.960 1.253 0.000 0.286 725 G HA3 0.373 5.085 3.960 1.253 0.000 0.286 725 G C -1.081 173.853 174.900 0.057 0.000 1.269 725 G CA -0.464 44.685 45.100 0.080 0.000 0.873 725 G HN 0.798 nan 8.290 nan 0.000 0.494 726 S N 0.150 115.887 115.700 0.061 0.000 2.546 726 S HA 0.127 5.349 4.470 1.253 0.000 0.290 726 S C 1.467 176.089 174.600 0.035 0.000 1.290 726 S CA 0.603 58.831 58.200 0.048 0.000 1.069 726 S CB 1.481 64.719 63.200 0.063 0.000 0.846 726 S HN 0.810 nan 8.310 nan 0.000 0.495 727 Q N 2.936 122.750 119.800 0.025 0.000 2.118 727 Q HA -0.306 4.786 4.340 1.253 0.000 0.211 727 Q C 2.034 178.042 176.000 0.013 0.000 0.998 727 Q CA 2.325 58.138 55.803 0.017 0.000 0.872 727 Q CB -0.179 28.566 28.738 0.012 0.000 0.925 727 Q HN 0.889 nan 8.270 nan 0.000 0.414 728 Q N -0.809 119.001 119.800 0.016 0.000 2.403 728 Q HA 0.010 5.102 4.340 1.253 0.000 0.203 728 Q C 1.674 177.679 176.000 0.009 0.000 0.932 728 Q CA 0.307 56.116 55.803 0.010 0.000 0.945 728 Q CB 0.075 28.819 28.738 0.010 0.000 1.045 728 Q HN 0.457 nan 8.270 nan 0.000 0.511 729 L N 0.255 121.487 121.223 0.015 0.000 2.156 729 L HA -0.081 5.011 4.340 1.253 0.000 0.208 729 L C 0.538 177.391 176.870 -0.028 0.000 1.095 729 L CA 0.474 55.312 54.840 -0.004 0.000 0.770 729 L CB -0.277 41.779 42.059 -0.004 0.000 0.914 729 L HN 0.276 nan 8.230 nan 0.000 0.439 730 Q N 0.406 120.196 119.800 -0.017 0.000 2.463 730 Q HA -0.186 4.906 4.340 1.253 0.000 0.299 730 Q C -0.350 175.629 176.000 -0.035 0.000 1.353 730 Q CA 0.588 56.379 55.803 -0.020 0.000 0.828 730 Q CB -2.193 26.533 28.738 -0.021 0.000 1.157 730 Q HN 0.455 nan 8.270 nan 0.000 0.436 731 L N -0.303 120.898 121.223 -0.036 0.000 2.462 731 L HA 0.103 5.195 4.340 1.253 0.000 0.272 731 L C 1.411 178.257 176.870 -0.040 0.000 1.166 731 L CA 0.823 55.631 54.840 -0.053 0.000 0.880 731 L CB 0.595 42.631 42.059 -0.039 0.000 1.142 731 L HN 0.423 nan 8.230 nan 0.000 0.473 732 A N 2.394 125.179 122.820 -0.060 0.000 1.984 732 A HA 0.334 5.406 4.320 1.253 0.000 0.203 732 A C 0.690 178.232 177.584 -0.071 0.000 1.292 732 A CA 0.815 52.821 52.037 -0.052 0.000 0.782 732 A CB 0.306 19.276 19.000 -0.051 0.000 0.924 732 A HN 0.714 nan 8.150 nan 0.000 0.475 733 S N -3.097 112.531 115.700 -0.120 0.000 2.655 733 S HA 0.660 5.882 4.470 1.253 0.000 0.266 733 S C -0.439 173.955 174.600 -0.344 0.000 1.149 733 S CA -0.084 57.999 58.200 -0.195 0.000 0.818 733 S CB 0.781 63.899 63.200 -0.138 0.000 1.130 733 S HN 1.633 nan 8.310 nan 0.000 0.476 734 G N -0.461 107.960 108.800 -0.632 0.000 2.673 734 G HA2 0.624 5.336 3.960 1.253 0.000 0.292 734 G HA3 0.624 5.336 3.960 1.253 0.000 0.292 734 G C -2.225 172.152 174.900 -0.872 0.000 1.450 734 G CA -0.742 43.825 45.100 -0.888 0.000 0.837 734 G HN 0.746 nan 8.290 nan 0.000 0.505 735 E N -0.626 119.343 120.200 -0.386 0.000 2.288 735 E HA 0.572 5.674 4.350 1.253 0.000 0.268 735 E C -1.443 175.167 176.600 0.017 0.000 0.885 735 E CA -0.861 55.441 56.400 -0.164 0.000 0.767 735 E CB 3.134 32.716 29.700 -0.196 0.000 1.220 735 E HN 0.333 nan 8.360 nan 0.000 0.427 736 L N 2.635 123.839 121.223 -0.031 0.000 2.346 736 L HA 0.506 5.598 4.340 1.253 0.000 0.276 736 L C -1.229 175.429 176.870 -0.354 0.000 1.006 736 L CA -0.866 53.780 54.840 -0.323 0.000 0.817 736 L CB 1.833 43.684 42.059 -0.347 0.000 1.272 736 L HN 0.423 nan 8.230 nan 0.000 0.421 737 V N 2.998 122.648 119.914 -0.439 0.000 2.555 737 V HA 0.765 5.637 4.120 1.253 0.000 0.302 737 V C -0.739 175.181 176.094 -0.290 0.000 1.038 737 V CA -0.686 61.371 62.300 -0.404 0.000 0.887 737 V CB 1.595 32.987 31.823 -0.717 0.000 0.991 737 V HN 0.491 nan 8.190 nan 0.000 0.434 738 V N 4.237 124.049 119.914 -0.171 0.000 2.357 738 V HA 0.872 5.744 4.120 1.253 0.000 0.284 738 V C 0.480 176.569 176.094 -0.009 0.000 1.018 738 V CA 0.186 62.381 62.300 -0.175 0.000 0.841 738 V CB 1.087 32.781 31.823 -0.216 0.000 0.991 738 V HN 1.373 nan 8.190 nan 0.000 0.437 739 A N 4.088 126.917 122.820 0.016 0.000 2.393 739 A HA 0.921 5.993 4.320 1.253 0.000 0.306 739 A C 0.008 177.588 177.584 -0.005 0.000 1.050 739 A CA -0.408 51.655 52.037 0.044 0.000 0.724 739 A CB 1.551 20.581 19.000 0.049 0.000 1.248 739 A HN 1.249 nan 8.150 nan 0.000 0.424 740 A N 1.033 123.839 122.820 -0.023 0.000 2.440 740 A HA 0.665 5.737 4.320 1.253 0.000 0.251 740 A C 0.465 178.032 177.584 -0.028 0.000 1.089 740 A CA 0.571 52.586 52.037 -0.036 0.000 0.779 740 A CB -0.018 18.969 19.000 -0.021 0.000 1.022 740 A HN 2.387 nan 8.150 nan 0.000 0.492 741 A N 2.497 125.305 122.820 -0.019 0.000 2.566 741 A HA 0.845 5.917 4.320 1.253 0.000 0.292 741 A C -0.488 177.084 177.584 -0.019 0.000 1.112 741 A CA -0.547 51.476 52.037 -0.024 0.000 0.707 741 A CB 1.370 20.371 19.000 0.003 0.000 1.302 741 A HN 1.197 nan 8.150 nan 0.000 0.409 742 K N -0.462 119.923 120.400 -0.026 0.000 2.512 742 K HA 0.786 5.858 4.320 1.253 0.000 0.263 742 K C -0.897 175.688 176.600 -0.025 0.000 0.966 742 K CA -0.479 55.794 56.287 -0.023 0.000 0.851 742 K CB 2.037 34.524 32.500 -0.020 0.000 1.395 742 K HN 0.559 nan 8.250 nan 0.000 0.440 743 S N 0.787 116.471 115.700 -0.027 0.000 2.501 743 S HA 0.434 5.656 4.470 1.253 0.000 0.301 743 S C -2.025 172.569 174.600 -0.010 0.000 1.096 743 S CA -1.951 56.236 58.200 -0.020 0.000 1.063 743 S CB 1.205 64.379 63.200 -0.043 0.000 1.042 743 S HN 0.592 nan 8.310 nan 0.000 0.494 744 P HA -0.042 nan 4.420 nan 0.000 0.226 744 P C 1.322 178.622 177.300 0.001 0.000 1.153 744 P CA 0.649 63.749 63.100 0.000 0.000 0.777 744 P CB -0.183 31.521 31.700 0.007 0.000 0.794 745 V N -3.754 116.161 119.914 0.002 0.000 3.041 745 V HA -0.046 4.826 4.120 1.253 0.000 0.260 745 V C 0.967 177.060 176.094 -0.002 0.000 1.105 745 V CA 0.521 62.822 62.300 0.002 0.000 1.125 745 V CB -1.452 30.375 31.823 0.005 0.000 0.730 745 V HN 0.060 nan 8.190 nan 0.000 0.479 746 Q N 1.474 121.271 119.800 -0.005 0.000 2.386 746 Q HA 0.133 5.225 4.340 1.253 0.000 0.282 746 Q C 1.413 177.413 176.000 0.001 0.000 1.050 746 Q CA 0.937 56.740 55.803 -0.001 0.000 0.918 746 Q CB 1.029 29.765 28.738 -0.002 0.000 1.266 746 Q HN 0.730 nan 8.270 nan 0.000 0.423 747 T N -2.976 111.583 114.554 0.008 0.000 3.023 747 T HA 0.067 5.169 4.350 1.253 0.000 0.253 747 T C 0.677 175.379 174.700 0.002 0.000 1.038 747 T CA 0.265 62.368 62.100 0.004 0.000 0.962 747 T CB 0.239 69.113 68.868 0.009 0.000 1.018 747 T HN 0.650 nan 8.240 nan 0.000 0.521 748 T N -0.956 113.606 114.554 0.013 0.000 2.949 748 T HA 0.549 5.651 4.350 1.253 0.000 0.287 748 T C 0.606 175.265 174.700 -0.068 0.000 1.034 748 T CA -1.020 61.078 62.100 -0.004 0.000 1.018 748 T CB 1.914 70.852 68.868 0.116 0.000 1.135 748 T HN -0.218 nan 8.240 nan 0.000 0.532 749 K N -0.380 119.890 120.400 -0.218 0.000 2.418 749 K HA 0.089 5.161 4.320 1.253 0.000 0.195 749 K C -0.145 176.314 176.600 -0.235 0.000 1.035 749 K CA 0.332 56.466 56.287 -0.255 0.000 1.003 749 K CB -0.371 31.928 32.500 -0.335 0.000 0.793 749 K HN 0.623 nan 8.250 nan 0.000 0.494 750 Y N 2.228 122.524 120.300 -0.006 0.000 2.511 750 Y HA 0.011 5.314 4.550 1.255 0.000 0.332 750 Y C 0.846 176.749 175.900 0.005 0.000 1.177 750 Y CA -0.198 57.901 58.100 -0.000 0.000 1.422 750 Y CB 0.231 38.642 38.460 -0.081 0.000 1.271 750 Y HN -0.055 nan 8.280 nan 0.000 0.550 751 E N 2.395 122.717 120.200 0.202 0.000 2.345 751 E HA 0.463 5.565 4.350 1.253 0.000 0.259 751 E C -0.688 175.951 176.600 0.065 0.000 1.117 751 E CA -0.398 56.060 56.400 0.098 0.000 0.913 751 E CB 0.622 30.370 29.700 0.080 0.000 1.057 751 E HN 0.449 nan 8.360 nan 0.000 0.432 752 L N 0.916 122.148 121.223 0.014 0.000 2.298 752 L HA 0.571 5.663 4.340 1.253 0.000 0.268 752 L C -0.247 176.595 176.870 -0.047 0.000 1.010 752 L CA -1.056 53.774 54.840 -0.016 0.000 0.812 752 L CB 0.787 42.832 42.059 -0.024 0.000 1.331 752 L HN 0.346 nan 8.230 nan 0.000 0.450 753 I N 0.596 121.125 120.570 -0.069 0.000 2.355 753 I HA 0.234 5.156 4.170 1.253 0.000 0.288 753 I C -1.068 175.036 176.117 -0.023 0.000 0.999 753 I CA -0.452 60.780 61.300 -0.114 0.000 1.163 753 I CB 1.204 39.075 38.000 -0.215 0.000 1.316 753 I HN 0.372 nan 8.210 nan 0.000 0.454 754 Y N 7.630 127.854 120.300 -0.125 0.000 2.327 754 Y HA 0.599 5.906 4.550 1.261 0.000 0.336 754 Y C -1.008 174.818 175.900 -0.124 0.000 1.035 754 Y CA -0.581 57.475 58.100 -0.072 0.000 1.165 754 Y CB 0.845 39.277 38.460 -0.047 0.000 1.181 754 Y HN 0.401 nan 8.280 nan 0.000 0.494 755 L N 7.197 128.193 121.223 -0.378 0.000 2.318 755 L HA 0.537 5.629 4.340 1.253 0.000 0.277 755 L C 0.397 176.968 176.870 -0.499 0.000 1.008 755 L CA -0.782 53.815 54.840 -0.405 0.000 0.846 755 L CB 1.362 43.255 42.059 -0.276 0.000 1.220 755 L HN 0.884 nan 8.230 nan 0.000 0.423 756 G N 2.346 110.895 108.800 -0.417 0.000 2.332 756 G HA2 0.634 5.346 3.960 1.253 0.000 0.310 756 G HA3 0.634 5.346 3.960 1.253 0.000 0.310 756 G C -1.096 173.548 174.900 -0.427 0.000 1.123 756 G CA -0.187 44.769 45.100 -0.240 0.000 0.873 756 G HN 0.233 nan 8.290 nan 0.000 0.460 757 F N 0.388 120.106 119.950 -0.388 0.000 2.508 757 F HA 0.621 5.887 4.527 1.232 0.000 0.325 757 F C 0.541 176.144 175.800 -0.328 0.000 1.090 757 F CA -0.544 57.179 58.000 -0.461 0.000 0.945 757 F CB 3.035 41.377 39.000 -1.096 0.000 1.156 757 F HN 0.265 nan 8.300 nan 0.000 0.463 758 T N 4.275 118.819 114.554 -0.015 0.000 2.937 758 T HA 0.581 5.683 4.350 1.253 0.000 0.297 758 T C -0.833 173.825 174.700 -0.070 0.000 0.991 758 T CA -0.590 61.495 62.100 -0.024 0.000 0.990 758 T CB 0.866 69.717 68.868 -0.029 0.000 0.991 758 T HN 0.306 nan 8.240 nan 0.000 0.440 759 L N 2.887 124.056 121.223 -0.089 0.000 2.329 759 L HA 0.667 5.759 4.340 1.253 0.000 0.279 759 L C 0.011 176.790 176.870 -0.151 0.000 1.014 759 L CA -1.010 53.731 54.840 -0.165 0.000 0.814 759 L CB 1.812 43.730 42.059 -0.235 0.000 1.257 759 L HN 0.348 nan 8.230 nan 0.000 0.424 760 K N 1.925 122.235 120.400 -0.150 0.000 2.318 760 K HA 0.554 5.626 4.320 1.253 0.000 0.249 760 K C -1.117 175.417 176.600 -0.110 0.000 0.942 760 K CA -0.692 55.528 56.287 -0.112 0.000 0.808 760 K CB 2.443 34.891 32.500 -0.087 0.000 1.189 760 K HN 0.495 nan 8.250 nan 0.000 0.428 761 Q N 1.078 120.821 119.800 -0.095 0.000 2.301 761 Q HA 0.338 5.430 4.340 1.253 0.000 0.267 761 Q C -0.654 175.312 176.000 -0.056 0.000 1.035 761 Q CA -1.208 54.545 55.803 -0.083 0.000 0.856 761 Q CB 1.431 30.111 28.738 -0.097 0.000 1.337 761 Q HN 0.435 nan 8.270 nan 0.000 0.450 762 N N 0.417 119.090 118.700 -0.044 0.000 2.453 762 N HA -0.045 5.447 4.740 1.253 0.000 0.253 762 N C 0.800 176.292 175.510 -0.029 0.000 1.252 762 N CA 0.305 53.336 53.050 -0.031 0.000 0.917 762 N CB 0.836 39.309 38.487 -0.024 0.000 1.117 762 N HN 0.679 nan 8.380 nan 0.000 0.442 763 S N -0.664 115.023 115.700 -0.021 0.000 2.469 763 S HA -0.148 5.074 4.470 1.253 0.000 0.238 763 S C 1.529 176.120 174.600 -0.016 0.000 0.998 763 S CA 1.009 59.199 58.200 -0.017 0.000 0.957 763 S CB -0.303 62.891 63.200 -0.011 0.000 0.764 763 S HN 0.624 nan 8.310 nan 0.000 0.514 764 S N 0.841 116.532 115.700 -0.015 0.000 2.593 764 S HA 0.358 5.580 4.470 1.253 0.000 0.217 764 S C 1.046 175.637 174.600 -0.014 0.000 0.966 764 S CA -0.163 58.030 58.200 -0.012 0.000 0.914 764 S CB -0.611 62.584 63.200 -0.009 0.000 0.776 764 S HN 0.619 nan 8.310 nan 0.000 0.523 765 G N 2.010 110.797 108.800 -0.022 0.000 2.636 765 G HA2 0.416 5.128 3.960 1.253 0.000 0.246 765 G HA3 0.416 5.128 3.960 1.253 0.000 0.246 765 G C 0.131 175.017 174.900 -0.024 0.000 1.216 765 G CA 0.011 45.096 45.100 -0.025 0.000 0.854 765 G HN 0.478 nan 8.290 nan 0.000 0.572 766 T N -1.285 113.259 114.554 -0.016 0.000 2.899 766 T HA 0.273 5.375 4.350 1.253 0.000 0.284 766 T C 0.420 175.103 174.700 -0.029 0.000 1.004 766 T CA -0.857 61.236 62.100 -0.013 0.000 1.043 766 T CB 1.298 70.166 68.868 -0.000 0.000 1.013 766 T HN 0.443 nan 8.240 nan 0.000 0.518 767 N N 1.113 119.794 118.700 -0.032 0.000 2.399 767 N HA 0.069 5.561 4.740 1.253 0.000 0.259 767 N C 0.238 175.712 175.510 -0.061 0.000 1.160 767 N CA -1.007 52.003 53.050 -0.067 0.000 0.946 767 N CB -0.328 38.145 38.487 -0.023 0.000 1.156 767 N HN 0.689 nan 8.380 nan 0.000 0.489 768 F N 3.675 123.407 119.950 -0.365 0.000 2.307 768 F HA -0.061 5.218 4.527 1.254 0.000 0.301 768 F C 0.670 176.395 175.800 -0.126 0.000 1.076 768 F CA 1.186 58.986 58.000 -0.334 0.000 1.383 768 F CB 0.054 38.719 39.000 -0.559 0.000 1.055 768 F HN 0.482 nan 8.300 nan 0.000 0.526 769 F N -0.714 119.292 119.950 0.094 0.000 2.695 769 F HA 0.163 5.441 4.527 1.250 0.000 0.303 769 F C 0.926 176.737 175.800 0.019 0.000 1.091 769 F CA -0.943 57.097 58.000 0.068 0.000 1.300 769 F CB -1.184 37.905 39.000 0.149 0.000 1.071 769 F HN -0.233 nan 8.300 nan 0.000 0.578 770 D N 2.950 123.425 120.400 0.125 0.000 2.493 770 D HA -0.019 5.373 4.640 1.253 0.000 0.240 770 D C -1.626 174.699 176.300 0.041 0.000 1.142 770 D CA -1.048 52.993 54.000 0.070 0.000 0.872 770 D CB 1.726 42.542 40.800 0.027 0.000 1.173 770 D HN 0.015 nan 8.370 nan 0.000 0.467 771 P HA -0.070 nan 4.420 nan 0.000 0.220 771 P C -0.134 177.166 177.300 -0.001 0.000 1.148 771 P CA 1.128 64.239 63.100 0.017 0.000 0.803 771 P CB 0.200 31.910 31.700 0.016 0.000 0.782 772 N N -0.913 117.786 118.700 -0.001 0.000 2.380 772 N HA 0.316 5.808 4.740 1.253 0.000 0.255 772 N C -0.211 175.290 175.510 -0.015 0.000 1.158 772 N CA -0.356 52.689 53.050 -0.009 0.000 0.878 772 N CB 0.274 38.758 38.487 -0.005 0.000 1.138 772 N HN 0.036 nan 8.380 nan 0.000 0.509 773 A N 0.503 123.308 122.820 -0.025 0.000 2.388 773 A HA 0.317 5.389 4.320 1.253 0.000 0.257 773 A C 0.666 178.221 177.584 -0.049 0.000 1.095 773 A CA -0.369 51.644 52.037 -0.040 0.000 0.791 773 A CB 0.466 19.427 19.000 -0.065 0.000 1.029 773 A HN 0.245 nan 8.150 nan 0.000 0.489 774 S N 2.101 117.777 115.700 -0.039 0.000 2.626 774 S HA -0.003 5.219 4.470 1.253 0.000 0.303 774 S C 1.399 175.969 174.600 -0.050 0.000 1.256 774 S CA 0.263 58.440 58.200 -0.037 0.000 1.069 774 S CB -0.010 63.174 63.200 -0.027 0.000 0.807 774 S HN 0.761 nan 8.310 nan 0.000 0.500 775 S N 3.692 119.369 115.700 -0.038 0.000 2.440 775 S HA -0.116 5.106 4.470 1.253 0.000 0.240 775 S C 1.080 175.694 174.600 0.024 0.000 1.014 775 S CA 1.429 59.623 58.200 -0.010 0.000 0.980 775 S CB -0.248 62.953 63.200 0.002 0.000 0.775 775 S HN 0.803 nan 8.310 nan 0.000 0.499 776 D N 0.594 120.976 120.400 -0.030 0.000 2.354 776 D HA 0.163 5.555 4.640 1.253 0.000 0.209 776 D C 0.319 176.622 176.300 0.006 0.000 1.015 776 D CA 0.001 53.962 54.000 -0.066 0.000 0.867 776 D CB -0.108 40.636 40.800 -0.094 0.000 0.933 776 D HN 0.340 nan 8.370 nan 0.000 0.520 777 L N 1.763 123.008 121.223 0.037 0.000 2.640 777 L HA -0.044 5.048 4.340 1.253 0.000 0.280 777 L C 0.756 177.789 176.870 0.272 0.000 1.229 777 L CA 0.421 55.338 54.840 0.127 0.000 0.919 777 L CB -0.005 42.127 42.059 0.123 0.000 1.168 777 L HN -0.020 nan 8.230 nan 0.000 0.496 778 S N 2.648 118.490 115.700 0.237 0.000 2.588 778 S HA 0.818 6.040 4.470 1.253 0.000 0.275 778 S C -0.796 173.854 174.600 0.083 0.000 1.130 778 S CA -0.965 57.332 58.200 0.161 0.000 0.855 778 S CB 2.131 65.372 63.200 0.068 0.000 1.116 778 S HN 0.403 nan 8.310 nan 0.000 0.472 779 F N 0.140 120.069 119.950 -0.034 0.000 2.561 779 F HA 0.942 6.214 4.527 1.243 0.000 0.321 779 F C -1.274 174.528 175.800 0.003 0.000 1.065 779 F CA -1.499 56.448 58.000 -0.089 0.000 0.934 779 F CB 1.359 40.203 39.000 -0.259 0.000 1.215 779 F HN 0.665 nan 8.300 nan 0.000 0.471 780 L N 2.642 124.024 121.223 0.265 0.000 2.516 780 L HA 0.575 5.667 4.340 1.253 0.000 0.267 780 L C -0.484 176.547 176.870 0.267 0.000 0.957 780 L CA -0.129 54.830 54.840 0.199 0.000 0.860 780 L CB 1.781 43.902 42.059 0.103 0.000 1.265 780 L HN 1.071 nan 8.230 nan 0.000 0.403 781 T N 2.895 117.619 114.554 0.284 0.000 2.918 781 T HA 0.743 5.845 4.350 1.253 0.000 0.283 781 T C -2.466 172.325 174.700 0.152 0.000 1.001 781 T CA -1.589 60.663 62.100 0.252 0.000 1.041 781 T CB 1.294 70.272 68.868 0.183 0.000 1.028 781 T HN 0.565 nan 8.240 nan 0.000 0.511 782 P HA 0.358 nan 4.420 nan 0.000 0.279 782 P C -2.862 174.475 177.300 0.062 0.000 1.282 782 P CA -1.920 61.234 63.100 0.091 0.000 0.788 782 P CB -0.964 30.797 31.700 0.102 0.000 1.139 783 P HA 0.262 nan 4.420 nan 0.000 0.276 783 P C -0.426 176.912 177.300 0.063 0.000 1.264 783 P CA 0.421 63.580 63.100 0.098 0.000 0.769 783 P CB -0.186 31.578 31.700 0.107 0.000 0.840 784 I N 6.782 127.380 120.570 0.047 0.000 2.325 784 I HA 0.271 5.193 4.170 1.253 0.000 0.291 784 I C -1.863 174.349 176.117 0.157 0.000 1.019 784 I CA -2.440 58.865 61.300 0.009 0.000 1.302 784 I CB 1.136 39.024 38.000 -0.187 0.000 1.401 784 I HN 0.157 nan 8.210 nan 0.000 0.485 785 P HA 0.307 nan 4.420 nan 0.000 0.284 785 P C -1.147 176.290 177.300 0.229 0.000 1.253 785 P CA -0.115 63.046 63.100 0.102 0.000 0.800 785 P CB 0.794 32.530 31.700 0.060 0.000 0.961 786 F N -1.301 118.695 119.950 0.076 0.000 2.626 786 F HA 0.779 6.044 4.527 1.229 0.000 0.311 786 F C -1.088 174.792 175.800 0.133 0.000 1.088 786 F CA -0.930 57.130 58.000 0.100 0.000 0.949 786 F CB 1.189 40.248 39.000 0.098 0.000 1.322 786 F HN 0.074 nan 8.300 nan 0.000 0.461 787 T N 1.773 116.510 114.554 0.304 0.000 2.893 787 T HA 0.655 5.757 4.350 1.253 0.000 0.293 787 T C -1.635 173.263 174.700 0.330 0.000 1.027 787 T CA -0.662 61.537 62.100 0.165 0.000 0.988 787 T CB 1.591 70.504 68.868 0.075 0.000 1.043 787 T HN 0.805 nan 8.240 nan 0.000 0.461 788 Y N 0.534 120.928 120.300 0.156 0.000 2.689 788 Y HA 0.823 6.118 4.550 1.242 0.000 0.333 788 Y C -1.738 174.229 175.900 0.112 0.000 1.190 788 Y CA -1.869 56.320 58.100 0.148 0.000 1.063 788 Y CB 0.662 39.233 38.460 0.186 0.000 1.294 788 Y HN 0.487 nan 8.280 nan 0.000 0.466 789 L N 2.475 123.834 121.223 0.227 0.000 2.281 789 L HA 0.776 5.868 4.340 1.253 0.000 0.285 789 L C 0.339 177.334 176.870 0.207 0.000 1.074 789 L CA 0.437 55.363 54.840 0.143 0.000 0.817 789 L CB 0.615 42.777 42.059 0.172 0.000 1.168 789 L HN 0.995 nan 8.230 nan 0.000 0.434 790 G N 2.838 111.689 108.800 0.085 0.000 2.702 790 G HA2 0.228 4.940 3.960 1.253 0.000 0.254 790 G HA3 0.228 4.940 3.960 1.253 0.000 0.254 790 G C -1.152 173.798 174.900 0.083 0.000 1.380 790 G CA -0.500 44.691 45.100 0.152 0.000 1.042 790 G HN 0.406 nan 8.290 nan 0.000 0.557 791 Y N 0.205 120.447 120.300 -0.097 0.000 2.411 791 Y HA 0.420 5.721 4.550 1.252 0.000 0.333 791 Y C 0.243 176.083 175.900 -0.099 0.000 1.186 791 Y CA 0.217 58.211 58.100 -0.176 0.000 1.381 791 Y CB 0.636 39.027 38.460 -0.114 0.000 1.273 791 Y HN 0.516 nan 8.280 nan 0.000 0.546 792 Y N -1.030 119.334 120.300 0.107 0.000 2.669 792 Y HA 0.709 6.010 4.550 1.252 0.000 0.335 792 Y C -0.795 175.153 175.900 0.081 0.000 1.116 792 Y CA -1.910 56.228 58.100 0.064 0.000 1.081 792 Y CB 0.545 39.021 38.460 0.027 0.000 1.297 792 Y HN 0.360 nan 8.280 nan 0.000 0.484 793 Q N 0.000 120.015 119.800 0.358 0.000 2.315 793 Q HA 0.000 5.092 4.340 1.253 0.000 0.214 793 Q CA 0.000 55.964 55.803 0.268 0.000 1.022 793 Q CB 0.000 28.820 28.738 0.137 0.000 1.108 793 Q HN 0.000 nan 8.270 nan 0.000 0.481