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 2qo9_1_A DATA FIRST_RESID 608 DATA SEQUENCE TVHEFAKELD ATNISIDKVV GAGEFGEVCS GRLKLPSKKE ISVAIKTLKV DATA SEQUENCE GYTEKQRRDF LGEASIMGQF DHPNIIRLEG VVTKSKPVMI VTEYMENGSL DATA SEQUENCE DSFLRKHDAQ FTVIQLVGML RGIASGMKYL SDMGYVHRDL AARNILINSN DATA SEQUENCE LVCKVSDFGL SRVLXXXXXX XXXXXXXKIP IRWTSPEAIA YRKFTSASDV DATA SEQUENCE WSYGIVLWEV MSYGERPYWE MSNQDVIKAV DEGYRLPPPM DCPAALYQLM DATA SEQUENCE LDCWQKDRNN RPKFEQIVSI LDKLIRNPGS LKIITXXXXX XXNLLLD 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 608 T HA 0.000 nan 4.350 nan 0.000 0.228 608 T C 0.000 174.672 174.700 -0.047 0.000 1.109 608 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 608 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 609 V N 2.829 122.662 119.914 -0.136 0.000 2.667 609 V HA -0.023 4.097 4.120 -0.000 0.000 0.252 609 V C 1.962 177.964 176.094 -0.153 0.000 1.065 609 V CA 1.710 63.912 62.300 -0.164 0.000 1.083 609 V CB -0.562 31.098 31.823 -0.272 0.000 0.692 609 V HN 0.893 nan 8.190 nan 0.000 0.468 610 H N -0.238 118.798 119.070 -0.056 0.000 2.546 610 H HA -0.046 4.510 4.556 -0.000 0.000 0.277 610 H C 2.182 177.418 175.328 -0.152 0.000 1.004 610 H CA 1.303 57.302 56.048 -0.081 0.000 1.231 610 H CB 0.057 29.778 29.762 -0.068 0.000 1.382 610 H HN 0.644 nan 8.280 nan 0.000 0.580 611 E N 0.088 120.202 120.200 -0.142 0.000 2.110 611 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 611 E C 0.315 176.508 176.600 -0.678 0.000 0.988 611 E CA 0.993 57.106 56.400 -0.477 0.000 0.804 611 E CB 0.134 29.401 29.700 -0.722 0.000 0.745 611 E HN 0.281 nan 8.360 nan 0.000 0.458 612 F N -0.839 119.076 119.950 -0.059 0.000 2.729 612 F HA 0.445 4.972 4.527 -0.000 0.000 0.315 612 F C -0.014 175.734 175.800 -0.087 0.000 1.102 612 F CA -0.230 57.713 58.000 -0.095 0.000 1.204 612 F CB 1.318 40.220 39.000 -0.163 0.000 1.052 612 F HN -0.054 nan 8.300 nan 0.000 0.551 613 A N 0.815 123.678 122.820 0.072 0.000 2.393 613 A HA 0.559 4.879 4.320 -0.000 0.000 0.306 613 A C -0.616 177.026 177.584 0.097 0.000 1.050 613 A CA -0.824 51.244 52.037 0.051 0.000 0.724 613 A CB 1.232 20.230 19.000 -0.004 0.000 1.248 613 A HN 0.087 nan 8.150 nan 0.000 0.424 614 K N 1.474 121.911 120.400 0.062 0.000 2.298 614 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 614 K C -0.257 176.395 176.600 0.086 0.000 1.032 614 K CA -0.125 56.194 56.287 0.054 0.000 0.958 614 K CB 0.601 33.114 32.500 0.021 0.000 0.978 614 K HN 0.666 nan 8.250 nan 0.000 0.472 615 E N 4.525 124.765 120.200 0.067 0.000 2.180 615 E HA 0.121 4.471 4.350 -0.000 0.000 0.283 615 E C -0.952 175.665 176.600 0.028 0.000 1.061 615 E CA -0.140 56.306 56.400 0.077 0.000 0.861 615 E CB 0.349 30.026 29.700 -0.039 0.000 1.056 615 E HN 0.450 nan 8.360 nan 0.000 0.407 616 L N 3.188 124.434 121.223 0.040 0.000 2.399 616 L HA 0.309 4.649 4.340 -0.000 0.000 0.266 616 L C 0.383 177.264 176.870 0.018 0.000 1.114 616 L CA -0.780 54.073 54.840 0.022 0.000 0.804 616 L CB 0.856 42.930 42.059 0.025 0.000 1.146 616 L HN 0.535 nan 8.230 nan 0.000 0.451 617 D N 1.147 121.553 120.400 0.010 0.000 2.316 617 D HA 0.218 4.858 4.640 -0.000 0.000 0.245 617 D C 0.699 177.006 176.300 0.012 0.000 1.171 617 D CA -0.157 53.848 54.000 0.008 0.000 0.856 617 D CB 1.956 42.757 40.800 0.002 0.000 1.090 617 D HN 0.589 nan 8.370 nan 0.000 0.476 618 A N 3.107 125.936 122.820 0.016 0.000 2.076 618 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 618 A C 2.040 179.631 177.584 0.013 0.000 1.160 618 A CA 2.045 54.093 52.037 0.018 0.000 0.653 618 A CB -0.810 18.203 19.000 0.022 0.000 0.801 618 A HN 0.707 nan 8.150 nan 0.000 0.455 619 T N -2.249 112.310 114.554 0.009 0.000 2.929 619 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 619 T C 1.246 175.949 174.700 0.005 0.000 1.085 619 T CA 1.735 63.838 62.100 0.006 0.000 1.125 619 T CB -0.743 68.127 68.868 0.004 0.000 0.874 619 T HN 0.636 nan 8.240 nan 0.000 0.494 620 N N 0.169 118.873 118.700 0.005 0.000 2.398 620 N HA 0.310 5.050 4.740 -0.000 0.000 0.188 620 N C -0.296 175.217 175.510 0.004 0.000 1.122 620 N CA 0.003 53.055 53.050 0.004 0.000 0.866 620 N CB 0.090 38.580 38.487 0.004 0.000 0.970 620 N HN 0.468 nan 8.380 nan 0.000 0.462 621 I N 0.790 121.365 120.570 0.007 0.000 2.378 621 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 621 I C -0.325 175.794 176.117 0.005 0.000 0.992 621 I CA -0.667 60.638 61.300 0.008 0.000 1.154 621 I CB 1.523 39.533 38.000 0.017 0.000 1.315 621 I HN -0.041 nan 8.210 nan 0.000 0.448 622 S N 6.731 122.430 115.700 -0.002 0.000 2.513 622 S HA 0.714 5.184 4.470 -0.000 0.000 0.299 622 S C -0.700 173.895 174.600 -0.008 0.000 1.087 622 S CA -0.809 57.388 58.200 -0.005 0.000 1.012 622 S CB 1.860 65.053 63.200 -0.011 0.000 1.044 622 S HN 0.440 nan 8.310 nan 0.000 0.485 623 I N 2.565 123.133 120.570 -0.003 0.000 2.359 623 I HA 0.321 4.491 4.170 -0.000 0.000 0.294 623 I C 0.153 176.264 176.117 -0.010 0.000 0.987 623 I CA -0.603 60.696 61.300 -0.002 0.000 1.225 623 I CB 1.575 39.581 38.000 0.011 0.000 1.366 623 I HN 0.737 nan 8.210 nan 0.000 0.466 624 D N 4.685 125.073 120.400 -0.021 0.000 2.628 624 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 624 D C 0.261 176.558 176.300 -0.006 0.000 1.165 624 D CA 1.013 54.998 54.000 -0.025 0.000 0.991 624 D CB 0.477 41.243 40.800 -0.056 0.000 1.104 624 D HN 0.521 nan 8.370 nan 0.000 0.438 625 K N -0.200 120.201 120.400 0.001 0.000 2.512 625 K HA 0.486 4.806 4.320 -0.000 0.000 0.263 625 K C -0.932 175.689 176.600 0.036 0.000 0.966 625 K CA -0.784 55.515 56.287 0.020 0.000 0.851 625 K CB 2.248 34.762 32.500 0.024 0.000 1.395 625 K HN -0.225 nan 8.250 nan 0.000 0.440 626 V N 2.172 122.110 119.914 0.040 0.000 2.572 626 V HA 0.018 4.138 4.120 -0.000 0.000 0.291 626 V C 0.972 177.103 176.094 0.062 0.000 1.039 626 V CA 0.013 62.343 62.300 0.051 0.000 1.055 626 V CB 1.036 32.885 31.823 0.043 0.000 0.969 626 V HN 0.721 nan 8.190 nan 0.000 0.482 627 V N 1.547 121.508 119.914 0.077 0.000 3.432 627 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 627 V C 0.506 176.647 176.094 0.077 0.000 1.464 627 V CA 0.699 63.053 62.300 0.089 0.000 1.046 627 V CB 0.111 32.012 31.823 0.130 0.000 0.887 627 V HN 1.058 nan 8.190 nan 0.000 0.441 628 G N -0.642 108.199 108.800 0.069 0.000 2.342 628 G HA2 0.744 4.704 3.960 -0.000 0.000 0.297 628 G HA3 0.744 4.704 3.960 -0.000 0.000 0.297 628 G C -1.619 173.315 174.900 0.058 0.000 1.313 628 G CA -0.075 45.061 45.100 0.061 0.000 0.830 628 G HN 1.191 nan 8.290 nan 0.000 0.506 629 A N -1.018 121.832 122.820 0.050 0.000 2.427 629 A HA 0.954 5.274 4.320 -0.000 0.000 0.298 629 A C 0.132 177.741 177.584 0.041 0.000 1.036 629 A CA 0.275 52.338 52.037 0.043 0.000 0.701 629 A CB 1.648 20.665 19.000 0.028 0.000 1.250 629 A HN 2.090 nan 8.150 nan 0.000 0.412 630 G N -0.461 108.369 108.800 0.051 0.000 2.735 630 G HA2 0.498 4.457 3.960 -0.000 0.000 0.301 630 G HA3 0.498 4.457 3.960 -0.000 0.000 0.301 630 G C 0.458 175.336 174.900 -0.036 0.000 1.279 630 G CA 0.079 45.207 45.100 0.046 0.000 1.019 630 G HN 0.810 nan 8.290 nan 0.000 0.497 631 E N -0.915 119.195 120.200 -0.150 0.000 2.171 631 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 631 E C 1.079 177.377 176.600 -0.503 0.000 0.997 631 E CA 1.379 57.526 56.400 -0.422 0.000 0.810 631 E CB -0.102 29.148 29.700 -0.750 0.000 0.738 631 E HN 0.420 nan 8.360 nan 0.000 0.467 632 F N -1.063 118.907 119.950 0.033 0.000 2.678 632 F HA 0.376 4.903 4.527 -0.000 0.000 0.305 632 F C 1.000 176.714 175.800 -0.143 0.000 1.090 632 F CA 0.441 58.402 58.000 -0.065 0.000 1.272 632 F CB 1.486 40.428 39.000 -0.097 0.000 1.060 632 F HN 0.121 nan 8.300 nan 0.000 0.576 633 G N -0.328 108.508 108.800 0.062 0.000 2.368 633 G HA2 0.120 4.080 3.960 -0.000 0.000 0.269 633 G HA3 0.120 4.080 3.960 -0.000 0.000 0.269 633 G C -1.338 173.594 174.900 0.053 0.000 1.291 633 G CA -1.017 44.098 45.100 0.024 0.000 0.903 633 G HN -0.025 nan 8.290 nan 0.000 0.483 634 E N -1.149 119.082 120.200 0.051 0.000 2.280 634 E HA 0.579 4.929 4.350 -0.000 0.000 0.264 634 E C -0.732 175.925 176.600 0.094 0.000 1.064 634 E CA -0.683 55.755 56.400 0.063 0.000 0.900 634 E CB 2.355 32.085 29.700 0.049 0.000 1.123 634 E HN 0.300 nan 8.360 nan 0.000 0.418 635 V N 1.723 121.691 119.914 0.091 0.000 2.487 635 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 635 V C -0.382 175.767 176.094 0.091 0.000 1.028 635 V CA -0.680 61.683 62.300 0.104 0.000 0.860 635 V CB 1.304 33.190 31.823 0.106 0.000 0.991 635 V HN 0.819 nan 8.190 nan 0.000 0.427 636 C N 2.640 121.995 119.300 0.091 0.000 2.719 636 C HA 0.834 5.294 4.460 -0.000 0.000 0.327 636 C C 0.586 175.629 174.990 0.088 0.000 1.238 636 C CA -0.688 58.377 59.018 0.077 0.000 1.727 636 C CB 2.226 29.998 27.740 0.054 0.000 2.256 636 C HN 0.954 nan 8.230 nan 0.000 0.489 637 S N 0.297 116.033 115.700 0.060 0.000 2.651 637 S HA 0.960 5.430 4.470 -0.000 0.000 0.291 637 S C -0.172 174.388 174.600 -0.065 0.000 1.141 637 S CA 0.117 58.312 58.200 -0.009 0.000 1.027 637 S CB 1.705 64.848 63.200 -0.094 0.000 1.043 637 S HN 1.569 nan 8.310 nan 0.000 0.530 638 G N 0.623 109.348 108.800 -0.126 0.000 2.435 638 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 638 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 638 G C -1.908 172.930 174.900 -0.103 0.000 1.240 638 G CA -0.958 44.088 45.100 -0.090 0.000 0.872 638 G HN 0.664 nan 8.290 nan 0.000 0.480 639 R N -0.810 119.656 120.500 -0.056 0.000 2.744 639 R HA 0.673 5.013 4.340 -0.000 0.000 0.279 639 R C -1.804 174.485 176.300 -0.018 0.000 0.977 639 R CA -0.764 55.309 56.100 -0.045 0.000 0.906 639 R CB 2.205 32.479 30.300 -0.043 0.000 1.197 639 R HN 0.549 nan 8.270 nan 0.000 0.463 640 L N 1.406 122.624 121.223 -0.010 0.000 2.356 640 L HA 0.457 4.797 4.340 -0.000 0.000 0.277 640 L C -0.624 176.245 176.870 -0.001 0.000 0.996 640 L CA -0.370 54.470 54.840 -0.000 0.000 0.822 640 L CB 1.593 43.657 42.059 0.008 0.000 1.256 640 L HN 0.463 nan 8.230 nan 0.000 0.413 641 K N 5.028 125.428 120.400 -0.001 0.000 2.262 641 K HA 0.496 4.816 4.320 -0.000 0.000 0.282 641 K C -0.755 175.846 176.600 0.000 0.000 1.066 641 K CA -0.459 55.827 56.287 -0.001 0.000 0.901 641 K CB 0.518 33.016 32.500 -0.002 0.000 1.089 641 K HN 0.694 nan 8.250 nan 0.000 0.476 642 L N 5.782 127.005 121.223 0.000 0.000 2.475 642 L HA 0.197 4.537 4.340 -0.000 0.000 0.253 642 L C -1.433 175.436 176.870 -0.002 0.000 1.198 642 L CA -1.892 52.948 54.840 0.000 0.000 0.814 642 L CB 0.383 42.442 42.059 0.000 0.000 1.134 642 L HN 0.573 nan 8.230 nan 0.000 0.478 643 P HA -0.146 nan 4.420 nan 0.000 0.218 643 P C 1.376 178.673 177.300 -0.005 0.000 1.148 643 P CA 1.113 64.210 63.100 -0.004 0.000 0.822 643 P CB 0.113 31.809 31.700 -0.006 0.000 0.784 644 S N -1.537 114.160 115.700 -0.004 0.000 2.555 644 S HA -0.022 4.448 4.470 -0.000 0.000 0.230 644 S C 0.942 175.540 174.600 -0.004 0.000 0.978 644 S CA 0.548 58.745 58.200 -0.004 0.000 0.934 644 S CB -0.709 62.489 63.200 -0.004 0.000 0.766 644 S HN -0.016 nan 8.310 nan 0.000 0.533 645 K N -0.775 119.623 120.400 -0.003 0.000 3.604 645 K HA -0.157 4.163 4.320 -0.000 0.000 0.271 645 K C 0.125 176.723 176.600 -0.003 0.000 1.180 645 K CA 1.401 57.687 56.287 -0.003 0.000 1.017 645 K CB -1.975 30.523 32.500 -0.003 0.000 1.292 645 K HN 0.678 nan 8.250 nan 0.000 0.501 646 K N 2.225 122.623 120.400 -0.003 0.000 2.436 646 K HA 0.056 4.376 4.320 -0.000 0.000 0.275 646 K C -0.456 176.143 176.600 -0.002 0.000 0.999 646 K CA 0.625 56.910 56.287 -0.002 0.000 0.980 646 K CB 0.382 32.881 32.500 -0.001 0.000 0.919 646 K HN 0.091 nan 8.250 nan 0.000 0.484 647 E N 4.024 124.222 120.200 -0.003 0.000 2.171 647 E HA 0.322 4.672 4.350 -0.000 0.000 0.271 647 E C -0.648 175.950 176.600 -0.004 0.000 0.916 647 E CA -0.672 55.725 56.400 -0.005 0.000 0.774 647 E CB 1.271 30.966 29.700 -0.008 0.000 1.128 647 E HN 0.508 nan 8.360 nan 0.000 0.403 648 I N -1.566 119.003 120.570 -0.002 0.000 2.892 648 I HA 0.565 4.735 4.170 -0.000 0.000 0.306 648 I C -0.257 175.856 176.117 -0.007 0.000 1.078 648 I CA -0.964 60.339 61.300 0.004 0.000 1.032 648 I CB 2.194 40.204 38.000 0.016 0.000 1.229 648 I HN 0.166 nan 8.210 nan 0.000 0.435 649 S N 2.808 118.506 115.700 -0.003 0.000 2.565 649 S HA 0.650 5.120 4.470 -0.000 0.000 0.274 649 S C -0.133 174.489 174.600 0.037 0.000 1.309 649 S CA -0.570 57.598 58.200 -0.053 0.000 1.043 649 S CB 1.374 64.498 63.200 -0.127 0.000 0.939 649 S HN 0.660 nan 8.310 nan 0.000 0.504 650 V N -0.690 119.227 119.914 0.005 0.000 3.114 650 V HA 0.986 5.106 4.120 -0.000 0.000 0.308 650 V C -0.443 175.732 176.094 0.135 0.000 1.168 650 V CA -1.422 60.936 62.300 0.097 0.000 1.015 650 V CB 1.398 33.252 31.823 0.053 0.000 1.050 650 V HN 0.912 nan 8.190 nan 0.000 0.433 651 A N 2.651 125.585 122.820 0.190 0.000 2.306 651 A HA 0.926 5.246 4.320 -0.000 0.000 0.314 651 A C -0.606 177.043 177.584 0.109 0.000 1.164 651 A CA -0.607 51.536 52.037 0.176 0.000 0.822 651 A CB 0.503 19.611 19.000 0.180 0.000 1.130 651 A HN 0.934 nan 8.150 nan 0.000 0.496 652 I N 1.981 122.612 120.570 0.102 0.000 2.447 652 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 652 I C -0.193 175.997 176.117 0.121 0.000 1.023 652 I CA -0.199 61.158 61.300 0.094 0.000 1.083 652 I CB 2.087 40.130 38.000 0.072 0.000 1.245 652 I HN 0.554 nan 8.210 nan 0.000 0.434 653 K N 4.521 125.018 120.400 0.161 0.000 2.244 653 K HA 0.603 4.923 4.320 -0.000 0.000 0.260 653 K C -0.453 176.338 176.600 0.318 0.000 0.951 653 K CA -0.666 55.770 56.287 0.248 0.000 0.826 653 K CB 2.225 34.920 32.500 0.324 0.000 1.108 653 K HN 0.681 nan 8.250 nan 0.000 0.433 654 T N -0.254 114.411 114.554 0.184 0.000 2.888 654 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 654 T C -0.462 174.087 174.700 -0.252 0.000 1.017 654 T CA -0.995 61.128 62.100 0.039 0.000 1.022 654 T CB 1.162 70.042 68.868 0.019 0.000 1.013 654 T HN 0.291 nan 8.240 nan 0.000 0.465 655 L N 3.290 124.209 121.223 -0.507 0.000 2.265 655 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 655 L C 0.590 177.321 176.870 -0.232 0.000 1.058 655 L CA -0.577 53.832 54.840 -0.719 0.000 0.809 655 L CB 0.412 41.879 42.059 -0.987 0.000 1.179 655 L HN 0.861 nan 8.230 nan 0.000 0.429 656 K N 4.016 124.356 120.400 -0.101 0.000 2.518 656 K HA 0.147 4.467 4.320 -0.000 0.000 0.276 656 K C -0.514 176.160 176.600 0.123 0.000 0.974 656 K CA -0.657 55.643 56.287 0.022 0.000 0.986 656 K CB 0.116 32.638 32.500 0.037 0.000 0.901 656 K HN 0.400 nan 8.250 nan 0.000 0.497 657 V N 2.334 122.300 119.914 0.088 0.000 2.763 657 V HA 0.130 4.250 4.120 -0.000 0.000 0.306 657 V C 1.484 177.602 176.094 0.040 0.000 1.059 657 V CA 1.277 63.628 62.300 0.086 0.000 1.138 657 V CB 0.257 32.102 31.823 0.037 0.000 0.940 657 V HN 1.111 nan 8.190 nan 0.000 0.489 658 G N 3.514 112.276 108.800 -0.063 0.000 2.147 658 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 658 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 658 G C -0.080 174.737 174.900 -0.138 0.000 1.005 658 G CA 0.265 45.274 45.100 -0.152 0.000 0.713 658 G HN 1.356 nan 8.290 nan 0.000 0.515 659 Y N 0.739 121.031 120.300 -0.013 0.000 2.683 659 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 659 Y C 1.065 176.970 175.900 0.009 0.000 1.245 659 Y CA -0.498 57.600 58.100 -0.003 0.000 1.485 659 Y CB -0.086 38.356 38.460 -0.031 0.000 1.328 659 Y HN 0.522 nan 8.280 nan 0.000 0.603 660 T N -0.585 114.077 114.554 0.181 0.000 2.904 660 T HA 0.182 4.532 4.350 -0.000 0.000 0.290 660 T C 0.674 175.511 174.700 0.228 0.000 1.018 660 T CA -0.280 61.897 62.100 0.128 0.000 1.075 660 T CB 1.235 70.165 68.868 0.104 0.000 0.986 660 T HN 0.870 nan 8.240 nan 0.000 0.523 661 E N 0.479 120.769 120.200 0.148 0.000 2.130 661 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 661 E C 2.068 178.741 176.600 0.121 0.000 0.998 661 E CA 1.360 57.848 56.400 0.148 0.000 0.806 661 E CB -0.055 29.697 29.700 0.087 0.000 0.738 661 E HN 0.785 nan 8.360 nan 0.000 0.459 662 K N 0.824 121.290 120.400 0.111 0.000 2.057 662 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 662 K C 2.113 178.793 176.600 0.133 0.000 1.050 662 K CA 1.335 57.684 56.287 0.104 0.000 0.935 662 K CB 0.079 32.639 32.500 0.100 0.000 0.715 662 K HN 0.055 nan 8.250 nan 0.000 0.439 663 Q N 0.103 120.018 119.800 0.191 0.000 2.096 663 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 663 Q C 2.244 178.228 176.000 -0.027 0.000 0.982 663 Q CA 1.728 57.688 55.803 0.261 0.000 0.850 663 Q CB -0.102 28.844 28.738 0.346 0.000 0.901 663 Q HN 0.279 nan 8.270 nan 0.000 0.422 664 R N 0.598 121.094 120.500 -0.007 0.000 2.081 664 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 664 R C 2.158 178.403 176.300 -0.091 0.000 1.131 664 R CA 1.251 57.268 56.100 -0.138 0.000 0.960 664 R CB 0.071 30.298 30.300 -0.122 0.000 0.856 664 R HN 0.134 nan 8.270 nan 0.000 0.436 665 R N 0.121 120.599 120.500 -0.037 0.000 2.075 665 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 665 R C 1.808 178.062 176.300 -0.076 0.000 1.126 665 R CA 1.677 57.753 56.100 -0.040 0.000 0.963 665 R CB -0.235 30.066 30.300 0.002 0.000 0.858 665 R HN 0.302 nan 8.270 nan 0.000 0.435 666 D N 0.233 120.588 120.400 -0.075 0.000 2.097 666 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 666 D C 1.558 177.675 176.300 -0.305 0.000 0.989 666 D CA 0.977 54.927 54.000 -0.084 0.000 0.827 666 D CB -0.349 40.535 40.800 0.140 0.000 0.966 666 D HN 0.049 nan 8.370 nan 0.000 0.456 667 F N 1.356 120.784 119.950 -0.871 0.000 2.046 667 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 667 F C 2.135 177.688 175.800 -0.412 0.000 1.123 667 F CA 1.376 58.812 58.000 -0.940 0.000 1.199 667 F CB -0.449 37.973 39.000 -0.963 0.000 0.972 667 F HN -0.109 nan 8.300 nan 0.000 0.474 668 L N -0.382 120.660 121.223 -0.302 0.000 2.217 668 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 668 L C 2.719 179.445 176.870 -0.241 0.000 1.107 668 L CA 0.930 55.587 54.840 -0.306 0.000 0.783 668 L CB -1.433 40.519 42.059 -0.179 0.000 0.919 668 L HN 0.359 nan 8.230 nan 0.000 0.442 669 G N -0.133 108.559 108.800 -0.180 0.000 2.422 669 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 669 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 669 G C 1.409 176.233 174.900 -0.126 0.000 1.146 669 G CA 0.456 45.485 45.100 -0.118 0.000 0.769 669 G HN 0.407 nan 8.290 nan 0.000 0.547 670 E N 0.588 120.701 120.200 -0.144 0.000 2.077 670 E HA -0.078 4.271 4.350 -0.000 0.000 0.193 670 E C 2.936 179.448 176.600 -0.146 0.000 0.989 670 E CA 0.790 57.134 56.400 -0.093 0.000 0.800 670 E CB -0.197 29.463 29.700 -0.068 0.000 0.746 670 E HN 0.421 nan 8.360 nan 0.000 0.452 671 A N 1.122 123.801 122.820 -0.235 0.000 1.902 671 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 671 A C 2.358 179.818 177.584 -0.207 0.000 1.181 671 A CA 1.583 53.484 52.037 -0.226 0.000 0.623 671 A CB -0.438 18.398 19.000 -0.274 0.000 0.818 671 A HN 0.114 nan 8.150 nan 0.000 0.443 672 S N -0.166 115.425 115.700 -0.181 0.000 2.383 672 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 672 S C 1.787 176.189 174.600 -0.330 0.000 1.030 672 S CA 1.570 59.689 58.200 -0.136 0.000 1.002 672 S CB -0.474 62.692 63.200 -0.057 0.000 0.829 672 S HN 0.555 nan 8.310 nan 0.000 0.467 673 I N 1.128 121.478 120.570 -0.367 0.000 2.193 673 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 673 I C 2.545 178.113 176.117 -0.914 0.000 1.084 673 I CA 1.178 62.111 61.300 -0.612 0.000 1.365 673 I CB -0.323 37.456 38.000 -0.367 0.000 1.064 673 I HN 0.296 nan 8.210 nan 0.000 0.410 674 M N 0.866 120.070 119.600 -0.659 0.000 2.106 674 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 674 M C 2.057 178.055 176.300 -0.504 0.000 1.068 674 M CA 2.368 57.292 55.300 -0.627 0.000 1.100 674 M CB -0.530 31.914 32.600 -0.260 0.000 1.351 674 M HN 0.301 nan 8.290 nan 0.000 0.404 675 G N -0.562 107.996 108.800 -0.404 0.000 2.559 675 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 675 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 675 G C 1.182 175.865 174.900 -0.361 0.000 1.126 675 G CA 0.297 45.249 45.100 -0.246 0.000 0.778 675 G HN 0.632 nan 8.290 nan 0.000 0.543 676 Q N -0.877 118.404 119.800 -0.866 0.000 2.378 676 Q HA 0.101 4.441 4.340 -0.000 0.000 0.205 676 Q C -0.346 175.222 176.000 -0.721 0.000 0.954 676 Q CA 0.212 55.394 55.803 -1.036 0.000 0.901 676 Q CB 0.199 27.986 28.738 -1.585 0.000 0.981 676 Q HN 0.474 nan 8.270 nan 0.000 0.483 677 F N 0.417 120.241 119.950 -0.209 0.000 2.436 677 F HA 0.310 4.836 4.527 -0.000 0.000 0.340 677 F C -0.109 175.717 175.800 0.043 0.000 1.113 677 F CA -1.998 55.998 58.000 -0.007 0.000 1.022 677 F CB 1.220 40.152 39.000 -0.113 0.000 1.128 677 F HN -0.248 nan 8.300 nan 0.000 0.466 678 D N 2.294 122.874 120.400 0.300 0.000 2.375 678 D HA 0.175 4.815 4.640 -0.000 0.000 0.259 678 D C -1.435 174.873 176.300 0.014 0.000 1.235 678 D CA -0.058 54.010 54.000 0.113 0.000 0.924 678 D CB 0.202 41.037 40.800 0.059 0.000 1.143 678 D HN 0.591 nan 8.370 nan 0.000 0.529 679 H N 3.393 122.414 119.070 -0.081 0.000 3.029 679 H HA 0.267 4.823 4.556 0.000 0.000 0.358 679 H C -2.188 173.087 175.328 -0.089 0.000 1.129 679 H CA -1.410 54.525 56.048 -0.187 0.000 1.230 679 H CB 2.608 32.231 29.762 -0.231 0.000 1.827 679 H HN 0.076 nan 8.280 nan 0.000 0.530 680 P HA -0.052 nan 4.420 nan 0.000 0.221 680 P C 0.009 177.317 177.300 0.014 0.000 1.145 680 P CA 1.091 64.090 63.100 -0.167 0.000 0.795 680 P CB 0.341 31.894 31.700 -0.246 0.000 0.775 681 N N -0.897 117.962 118.700 0.266 0.000 2.275 681 N HA 0.247 4.987 4.740 -0.000 0.000 0.236 681 N C -0.108 175.495 175.510 0.154 0.000 1.154 681 N CA -0.080 53.091 53.050 0.201 0.000 0.866 681 N CB 0.268 38.864 38.487 0.181 0.000 1.093 681 N HN 0.141 nan 8.380 nan 0.000 0.515 682 I N 0.847 121.531 120.570 0.190 0.000 2.498 682 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 682 I C -0.208 176.010 176.117 0.168 0.000 1.032 682 I CA -1.012 60.392 61.300 0.173 0.000 1.073 682 I CB 2.032 40.136 38.000 0.173 0.000 1.251 682 I HN -0.118 nan 8.210 nan 0.000 0.426 683 I N 4.971 125.656 120.570 0.192 0.000 2.826 683 I HA -0.042 4.128 4.170 -0.000 0.000 0.295 683 I C 0.825 177.016 176.117 0.125 0.000 1.213 683 I CA 0.570 61.955 61.300 0.141 0.000 1.436 683 I CB -0.054 38.038 38.000 0.154 0.000 1.348 683 I HN 0.638 nan 8.210 nan 0.000 0.570 684 R N 5.944 126.490 120.500 0.076 0.000 2.298 684 R HA 0.263 4.603 4.340 -0.000 0.000 0.310 684 R C -0.714 175.609 176.300 0.038 0.000 1.068 684 R CA -0.742 55.389 56.100 0.052 0.000 0.957 684 R CB 0.676 30.998 30.300 0.036 0.000 1.003 684 R HN 0.441 nan 8.270 nan 0.000 0.454 685 L N 4.933 126.166 121.223 0.016 0.000 2.315 685 L HA 0.144 4.484 4.340 -0.000 0.000 0.283 685 L C 0.734 177.607 176.870 0.005 0.000 1.089 685 L CA 0.425 55.264 54.840 -0.002 0.000 0.833 685 L CB 1.163 43.198 42.059 -0.039 0.000 1.170 685 L HN 0.753 nan 8.230 nan 0.000 0.442 686 E N 3.682 123.890 120.200 0.012 0.000 2.112 686 E HA 0.230 4.580 4.350 -0.000 0.000 0.190 686 E C 0.771 177.378 176.600 0.011 0.000 0.979 686 E CA 0.836 57.245 56.400 0.014 0.000 0.814 686 E CB 0.223 29.936 29.700 0.021 0.000 0.762 686 E HN 0.863 nan 8.360 nan 0.000 0.460 687 G N -0.454 108.350 108.800 0.007 0.000 2.327 687 G HA2 0.298 4.258 3.960 -0.000 0.000 0.291 687 G HA3 0.298 4.258 3.960 -0.000 0.000 0.291 687 G C -1.268 173.633 174.900 0.003 0.000 1.290 687 G CA -0.321 44.785 45.100 0.011 0.000 0.857 687 G HN 0.183 nan 8.290 nan 0.000 0.520 688 V N -2.973 116.954 119.914 0.020 0.000 3.102 688 V HA 0.923 5.043 4.120 -0.000 0.000 0.312 688 V C -0.630 175.496 176.094 0.053 0.000 1.135 688 V CA -1.143 61.164 62.300 0.012 0.000 1.022 688 V CB 1.716 33.514 31.823 -0.041 0.000 1.056 688 V HN 1.172 nan 8.190 nan 0.000 0.436 689 V N 2.288 122.234 119.914 0.053 0.000 2.407 689 V HA 0.549 4.668 4.120 -0.000 0.000 0.291 689 V C 0.942 177.073 176.094 0.061 0.000 1.018 689 V CA 0.580 62.918 62.300 0.063 0.000 0.842 689 V CB 1.067 32.922 31.823 0.053 0.000 0.996 689 V HN 1.226 nan 8.190 nan 0.000 0.426 690 T N 0.276 114.877 114.554 0.079 0.000 2.954 690 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 690 T C 1.147 175.890 174.700 0.072 0.000 0.983 690 T CA -0.171 61.966 62.100 0.062 0.000 0.941 690 T CB 0.082 68.983 68.868 0.055 0.000 1.141 690 T HN 0.439 nan 8.240 nan 0.000 0.500 691 K N 2.219 122.667 120.400 0.079 0.000 2.525 691 K HA 0.195 4.515 4.320 -0.000 0.000 0.192 691 K C 0.518 177.146 176.600 0.047 0.000 1.029 691 K CA 0.357 56.680 56.287 0.059 0.000 1.029 691 K CB 0.129 32.656 32.500 0.044 0.000 0.814 691 K HN 0.581 nan 8.250 nan 0.000 0.503 692 S N 0.004 115.733 115.700 0.047 0.000 2.661 692 S HA 0.509 4.979 4.470 -0.000 0.000 0.285 692 S C -1.074 173.556 174.600 0.049 0.000 1.138 692 S CA -1.166 57.060 58.200 0.044 0.000 0.855 692 S CB 2.187 65.408 63.200 0.035 0.000 1.136 692 S HN -0.066 nan 8.310 nan 0.000 0.484 693 K N 0.730 121.162 120.400 0.054 0.000 2.316 693 K HA 0.640 4.960 4.320 -0.000 0.000 0.251 693 K C -2.838 173.793 176.600 0.050 0.000 0.934 693 K CA -1.867 54.458 56.287 0.064 0.000 0.802 693 K CB 0.971 33.536 32.500 0.108 0.000 1.171 693 K HN 0.458 nan 8.250 nan 0.000 0.426 694 P HA 0.054 nan 4.420 nan 0.000 0.268 694 P C -0.643 176.665 177.300 0.013 0.000 1.205 694 P CA -0.534 62.583 63.100 0.028 0.000 0.771 694 P CB 0.426 32.136 31.700 0.016 0.000 0.858 695 V N 3.679 123.571 119.914 -0.036 0.000 2.740 695 V HA 0.116 4.235 4.120 -0.000 0.000 0.303 695 V C 0.575 176.724 176.094 0.090 0.000 1.054 695 V CA 0.570 62.866 62.300 -0.007 0.000 1.106 695 V CB -0.107 31.655 31.823 -0.101 0.000 0.957 695 V HN 0.519 nan 8.190 nan 0.000 0.486 696 M N 5.012 124.707 119.600 0.157 0.000 2.501 696 M HA 0.594 5.074 4.480 -0.000 0.000 0.293 696 M C -1.239 175.147 176.300 0.144 0.000 1.192 696 M CA -0.401 55.016 55.300 0.194 0.000 0.886 696 M CB 2.678 35.341 32.600 0.106 0.000 1.710 696 M HN 0.374 nan 8.290 nan 0.000 0.457 697 I N 2.177 122.817 120.570 0.116 0.000 2.406 697 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 697 I C -0.958 175.168 176.117 0.015 0.000 0.999 697 I CA -0.953 60.319 61.300 -0.047 0.000 1.124 697 I CB 2.007 39.842 38.000 -0.274 0.000 1.289 697 I HN 0.304 nan 8.210 nan 0.000 0.441 698 V N 4.972 124.891 119.914 0.008 0.000 2.409 698 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 698 V C 0.156 176.267 176.094 0.027 0.000 1.020 698 V CA -0.400 61.919 62.300 0.031 0.000 0.848 698 V CB 1.652 33.494 31.823 0.032 0.000 0.990 698 V HN 0.884 nan 8.190 nan 0.000 0.430 699 T N 0.667 115.250 114.554 0.047 0.000 2.907 699 T HA 0.638 4.988 4.350 -0.000 0.000 0.290 699 T C -0.347 174.396 174.700 0.073 0.000 1.066 699 T CA -0.906 61.225 62.100 0.051 0.000 1.012 699 T CB 1.884 70.784 68.868 0.054 0.000 1.184 699 T HN 0.805 nan 8.240 nan 0.000 0.522 700 E N 0.584 120.824 120.200 0.066 0.000 2.415 700 E HA 0.105 4.455 4.350 -0.000 0.000 0.262 700 E C -1.096 175.573 176.600 0.114 0.000 1.038 700 E CA -0.787 55.661 56.400 0.081 0.000 0.921 700 E CB 0.266 29.997 29.700 0.051 0.000 0.950 700 E HN 0.622 nan 8.360 nan 0.000 0.438 701 Y N 3.441 123.744 120.300 0.005 0.000 2.319 701 Y HA 0.177 4.727 4.550 -0.000 0.000 0.328 701 Y C -0.485 175.410 175.900 -0.008 0.000 1.133 701 Y CA -0.653 57.449 58.100 0.003 0.000 1.265 701 Y CB 0.884 39.347 38.460 0.005 0.000 1.218 701 Y HN 0.475 nan 8.280 nan 0.000 0.508 702 M N 6.507 125.735 119.600 -0.621 0.000 2.006 702 M HA 0.149 4.629 4.480 -0.000 0.000 0.314 702 M C 0.844 176.700 176.300 -0.741 0.000 0.926 702 M CA -0.252 54.744 55.300 -0.507 0.000 0.906 702 M CB 1.146 33.583 32.600 -0.272 0.000 1.422 702 M HN 0.862 nan 8.290 nan 0.000 0.397 703 E N 2.552 122.341 120.200 -0.686 0.000 2.110 703 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 703 E C 0.582 177.024 176.600 -0.263 0.000 0.988 703 E CA 1.550 57.645 56.400 -0.508 0.000 0.804 703 E CB 0.355 29.983 29.700 -0.121 0.000 0.745 703 E HN 0.718 nan 8.360 nan 0.000 0.458 704 N N -0.441 118.082 118.700 -0.295 0.000 2.322 704 N HA 0.131 4.871 4.740 -0.000 0.000 0.194 704 N C 0.375 175.767 175.510 -0.195 0.000 1.126 704 N CA 0.073 52.952 53.050 -0.285 0.000 0.845 704 N CB 1.017 39.066 38.487 -0.730 0.000 0.976 704 N HN 0.262 nan 8.380 nan 0.000 0.475 705 G N 0.359 109.051 108.800 -0.179 0.000 2.562 705 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.250 705 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.250 705 G C -0.438 174.426 174.900 -0.060 0.000 1.269 705 G CA -0.544 44.507 45.100 -0.082 0.000 0.919 705 G HN 0.208 nan 8.290 nan 0.000 0.574 706 S N 0.039 115.743 115.700 0.006 0.000 2.564 706 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 706 S C 1.477 176.122 174.600 0.074 0.000 1.333 706 S CA 0.146 58.356 58.200 0.017 0.000 1.048 706 S CB 1.506 64.722 63.200 0.025 0.000 0.900 706 S HN 1.168 nan 8.310 nan 0.000 0.505 707 L N 3.305 124.559 121.223 0.052 0.000 2.093 707 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 707 L C 2.114 179.093 176.870 0.182 0.000 1.085 707 L CA 1.908 56.816 54.840 0.113 0.000 0.755 707 L CB -0.760 41.324 42.059 0.042 0.000 0.904 707 L HN 0.849 nan 8.230 nan 0.000 0.435 708 D N -1.106 119.371 120.400 0.130 0.000 2.097 708 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 708 D C 1.950 178.346 176.300 0.158 0.000 0.984 708 D CA 1.784 55.869 54.000 0.143 0.000 0.826 708 D CB -0.811 40.069 40.800 0.135 0.000 0.973 708 D HN 0.511 nan 8.370 nan 0.000 0.460 709 S N 0.018 115.808 115.700 0.150 0.000 2.368 709 S HA -0.175 4.294 4.470 -0.000 0.000 0.225 709 S C 2.087 176.800 174.600 0.189 0.000 1.030 709 S CA 0.787 59.072 58.200 0.142 0.000 0.999 709 S CB -1.220 62.053 63.200 0.122 0.000 0.844 709 S HN 0.291 nan 8.310 nan 0.000 0.459 710 F N 2.670 122.686 119.950 0.110 0.000 2.095 710 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 710 F C 1.990 177.967 175.800 0.294 0.000 1.104 710 F CA 1.228 59.343 58.000 0.191 0.000 1.232 710 F CB -0.499 38.602 39.000 0.168 0.000 0.987 710 F HN 0.134 nan 8.300 nan 0.000 0.475 711 L N -0.080 121.290 121.223 0.245 0.000 2.083 711 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 711 L C 2.624 179.602 176.870 0.180 0.000 1.083 711 L CA 1.248 56.231 54.840 0.239 0.000 0.752 711 L CB -0.657 41.532 42.059 0.215 0.000 0.899 711 L HN 0.067 nan 8.230 nan 0.000 0.433 712 R N 0.335 120.896 120.500 0.103 0.000 2.159 712 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 712 R C 1.999 178.245 176.300 -0.091 0.000 1.131 712 R CA 1.075 57.198 56.100 0.038 0.000 0.982 712 R CB -0.177 30.153 30.300 0.050 0.000 0.868 712 R HN 0.375 nan 8.270 nan 0.000 0.453 713 K N -0.459 119.811 120.400 -0.218 0.000 2.486 713 K HA -0.025 4.295 4.320 -0.000 0.000 0.194 713 K C 0.324 176.454 176.600 -0.783 0.000 1.033 713 K CA 0.633 56.626 56.287 -0.491 0.000 1.004 713 K CB 0.289 32.418 32.500 -0.618 0.000 0.798 713 K HN 0.290 nan 8.250 nan 0.000 0.495 714 H N -0.032 118.913 119.070 -0.209 0.000 2.651 714 H HA 0.079 4.635 4.556 0.000 0.000 0.241 714 H C -0.929 174.164 175.328 -0.392 0.000 1.225 714 H CA -0.872 54.972 56.048 -0.339 0.000 0.942 714 H CB -0.067 29.380 29.762 -0.526 0.000 1.996 714 H HN 0.093 nan 8.280 nan 0.000 0.600 715 D N 1.134 121.335 120.400 -0.331 0.000 2.520 715 D HA 0.132 4.771 4.640 -0.000 0.000 0.243 715 D C 1.118 176.901 176.300 -0.862 0.000 1.160 715 D CA 1.150 54.772 54.000 -0.631 0.000 0.877 715 D CB 0.475 41.074 40.800 -0.335 0.000 1.150 715 D HN 0.509 nan 8.370 nan 0.000 0.494 716 A N 3.702 125.539 122.820 -1.637 0.000 2.861 716 A HA -0.308 4.012 4.320 -0.000 0.000 0.261 716 A C 1.349 178.663 177.584 -0.449 0.000 1.351 716 A CA 1.710 53.230 52.037 -0.862 0.000 0.904 716 A CB -2.136 16.611 19.000 -0.422 0.000 1.076 716 A HN 0.731 nan 8.150 nan 0.000 0.729 717 Q N -1.938 117.565 119.800 -0.494 0.000 2.356 717 Q HA 0.363 4.703 4.340 -0.000 0.000 0.205 717 Q C -0.256 175.496 176.000 -0.412 0.000 0.901 717 Q CA 0.238 55.784 55.803 -0.428 0.000 0.938 717 Q CB 0.355 28.763 28.738 -0.550 0.000 1.081 717 Q HN 0.747 nan 8.270 nan 0.000 0.517 718 F N 0.477 120.539 119.950 0.187 0.000 2.523 718 F HA 0.264 4.790 4.527 -0.000 0.000 0.329 718 F C 0.960 176.836 175.800 0.127 0.000 1.061 718 F CA -1.359 56.729 58.000 0.147 0.000 0.967 718 F CB 0.939 40.032 39.000 0.156 0.000 1.218 718 F HN -0.213 nan 8.300 nan 0.000 0.480 719 T N -1.712 113.016 114.554 0.290 0.000 2.860 719 T HA 0.241 4.591 4.350 -0.000 0.000 0.299 719 T C 1.040 175.826 174.700 0.142 0.000 1.045 719 T CA -0.720 61.479 62.100 0.165 0.000 1.071 719 T CB 0.963 69.897 68.868 0.111 0.000 0.985 719 T HN 0.336 nan 8.240 nan 0.000 0.537 720 V N 1.776 121.746 119.914 0.094 0.000 2.407 720 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 720 V C 2.572 178.689 176.094 0.037 0.000 1.055 720 V CA 1.272 63.608 62.300 0.060 0.000 1.049 720 V CB -0.850 31.000 31.823 0.044 0.000 0.662 720 V HN 0.791 nan 8.190 nan 0.000 0.455 721 I N -0.189 120.404 120.570 0.038 0.000 2.315 721 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 721 I C 2.568 178.689 176.117 0.008 0.000 1.117 721 I CA 1.552 62.864 61.300 0.021 0.000 1.404 721 I CB -1.045 36.968 38.000 0.022 0.000 1.071 721 I HN 0.456 nan 8.210 nan 0.000 0.419 722 Q N 0.402 120.213 119.800 0.019 0.000 2.050 722 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 722 Q C 2.442 178.394 176.000 -0.080 0.000 0.980 722 Q CA 1.373 57.158 55.803 -0.030 0.000 0.840 722 Q CB -0.125 28.609 28.738 -0.007 0.000 0.898 722 Q HN 0.473 nan 8.270 nan 0.000 0.424 723 L N -0.191 121.001 121.223 -0.051 0.000 2.046 723 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 723 L C 2.354 179.187 176.870 -0.063 0.000 1.077 723 L CA 0.767 55.553 54.840 -0.091 0.000 0.747 723 L CB -0.496 41.507 42.059 -0.092 0.000 0.896 723 L HN 0.106 nan 8.230 nan 0.000 0.432 724 V N 0.251 120.148 119.914 -0.029 0.000 2.407 724 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 724 V C 2.629 178.720 176.094 -0.006 0.000 1.055 724 V CA 1.887 64.182 62.300 -0.008 0.000 1.049 724 V CB -1.174 30.651 31.823 0.004 0.000 0.662 724 V HN 0.572 nan 8.190 nan 0.000 0.455 725 G N -0.482 108.304 108.800 -0.022 0.000 2.446 725 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 725 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 725 G C 1.614 176.495 174.900 -0.032 0.000 1.168 725 G CA 1.204 46.288 45.100 -0.026 0.000 0.771 725 G HN 0.427 nan 8.290 nan 0.000 0.551 726 M N -0.121 119.443 119.600 -0.060 0.000 2.080 726 M HA -0.010 4.470 4.480 -0.000 0.000 0.260 726 M C 2.617 178.911 176.300 -0.009 0.000 1.068 726 M CA 1.251 56.514 55.300 -0.062 0.000 1.109 726 M CB -0.493 32.047 32.600 -0.101 0.000 1.342 726 M HN 0.145 nan 8.290 nan 0.000 0.405 727 L N -0.769 120.461 121.223 0.011 0.000 2.083 727 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 727 L C 2.827 179.798 176.870 0.168 0.000 1.083 727 L CA 1.022 55.919 54.840 0.096 0.000 0.752 727 L CB -0.704 41.403 42.059 0.081 0.000 0.899 727 L HN 0.306 nan 8.230 nan 0.000 0.433 728 R N 0.618 121.170 120.500 0.087 0.000 2.081 728 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 728 R C 2.151 178.482 176.300 0.051 0.000 1.131 728 R CA 1.670 57.808 56.100 0.064 0.000 0.960 728 R CB -0.819 29.500 30.300 0.031 0.000 0.856 728 R HN 0.401 nan 8.270 nan 0.000 0.436 729 G N 1.422 110.243 108.800 0.036 0.000 2.459 729 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 729 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 729 G C 1.719 176.642 174.900 0.037 0.000 1.183 729 G CA 1.080 46.198 45.100 0.030 0.000 0.776 729 G HN 0.340 nan 8.290 nan 0.000 0.552 730 I N 1.536 122.143 120.570 0.062 0.000 2.163 730 I HA -0.215 3.954 4.170 -0.000 0.000 0.243 730 I C 3.307 179.448 176.117 0.041 0.000 1.085 730 I CA 1.116 62.463 61.300 0.078 0.000 1.347 730 I CB -0.292 37.808 38.000 0.166 0.000 1.044 730 I HN 0.248 nan 8.210 nan 0.000 0.408 731 A N -0.316 122.550 122.820 0.076 0.000 1.933 731 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 731 A C 2.497 179.973 177.584 -0.180 0.000 1.175 731 A CA 2.246 54.183 52.037 -0.166 0.000 0.628 731 A CB -0.783 18.110 19.000 -0.179 0.000 0.814 731 A HN 0.409 nan 8.150 nan 0.000 0.444 732 S N -0.704 114.953 115.700 -0.071 0.000 2.368 732 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 732 S C 2.037 176.519 174.600 -0.197 0.000 1.029 732 S CA 1.663 59.844 58.200 -0.032 0.000 0.988 732 S CB -0.639 62.624 63.200 0.104 0.000 0.838 732 S HN 0.685 nan 8.310 nan 0.000 0.462 733 G N 1.426 110.098 108.800 -0.213 0.000 2.418 733 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 733 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 733 G C 1.447 176.076 174.900 -0.451 0.000 1.158 733 G CA 0.914 45.775 45.100 -0.397 0.000 0.771 733 G HN 0.415 nan 8.290 nan 0.000 0.545 734 M N 0.531 119.823 119.600 -0.513 0.000 2.229 734 M HA 0.061 4.541 4.480 -0.000 0.000 0.264 734 M C 2.298 178.106 176.300 -0.819 0.000 1.063 734 M CA 0.791 55.579 55.300 -0.854 0.000 1.114 734 M CB -0.731 30.956 32.600 -1.523 0.000 1.387 734 M HN 0.167 nan 8.290 nan 0.000 0.420 735 K N -0.286 119.798 120.400 -0.527 0.000 2.057 735 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 735 K C 2.052 178.574 176.600 -0.129 0.000 1.049 735 K CA 1.417 57.593 56.287 -0.186 0.000 0.931 735 K CB -0.504 31.972 32.500 -0.040 0.000 0.714 735 K HN 0.309 nan 8.250 nan 0.000 0.440 736 Y N 1.465 121.549 120.300 -0.360 0.000 2.200 736 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 736 Y C 2.218 177.948 175.900 -0.284 0.000 1.137 736 Y CA 1.310 59.229 58.100 -0.303 0.000 1.163 736 Y CB -0.395 37.775 38.460 -0.484 0.000 0.988 736 Y HN 0.064 nan 8.280 nan 0.000 0.518 737 L N -0.341 120.602 121.223 -0.467 0.000 2.046 737 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 737 L C 2.540 179.257 176.870 -0.256 0.000 1.077 737 L CA 2.223 56.724 54.840 -0.566 0.000 0.747 737 L CB -0.666 41.097 42.059 -0.493 0.000 0.896 737 L HN 0.395 nan 8.230 nan 0.000 0.432 738 S N -1.682 113.917 115.700 -0.168 0.000 2.406 738 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 738 S C 1.630 176.217 174.600 -0.022 0.000 1.020 738 S CA 0.971 59.166 58.200 -0.007 0.000 0.965 738 S CB -0.604 62.673 63.200 0.128 0.000 0.798 738 S HN 0.443 nan 8.310 nan 0.000 0.488 739 D N 1.402 121.753 120.400 -0.081 0.000 2.182 739 D HA 0.017 4.657 4.640 -0.000 0.000 0.201 739 D C 1.579 177.820 176.300 -0.098 0.000 0.986 739 D CA 0.967 54.926 54.000 -0.068 0.000 0.847 739 D CB -0.209 40.560 40.800 -0.053 0.000 0.942 739 D HN 0.328 nan 8.370 nan 0.000 0.467 740 M N -1.082 118.417 119.600 -0.167 0.000 2.561 740 M HA 0.181 4.661 4.480 -0.000 0.000 0.238 740 M C 1.181 177.542 176.300 0.102 0.000 1.131 740 M CA 0.463 55.735 55.300 -0.047 0.000 1.046 740 M CB -0.023 32.571 32.600 -0.011 0.000 1.532 740 M HN 0.127 nan 8.290 nan 0.000 0.497 741 G N 0.441 109.271 108.800 0.049 0.000 2.132 741 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.234 741 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.234 741 G C -0.376 174.485 174.900 -0.066 0.000 0.989 741 G CA -0.262 44.831 45.100 -0.012 0.000 0.676 741 G HN 0.466 nan 8.290 nan 0.000 0.522 742 Y N -0.687 119.619 120.300 0.011 0.000 2.360 742 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 742 Y C 0.491 176.421 175.900 0.050 0.000 1.039 742 Y CA -0.896 57.231 58.100 0.045 0.000 1.109 742 Y CB 2.189 40.717 38.460 0.113 0.000 1.201 742 Y HN 0.081 nan 8.280 nan 0.000 0.458 743 V N 4.045 124.078 119.914 0.198 0.000 2.370 743 V HA 0.071 4.191 4.120 -0.000 0.000 0.283 743 V C 0.853 177.071 176.094 0.206 0.000 1.023 743 V CA -0.589 61.826 62.300 0.192 0.000 0.857 743 V CB 1.108 33.021 31.823 0.151 0.000 0.985 743 V HN 0.909 nan 8.190 nan 0.000 0.443 744 H N 5.346 124.494 119.070 0.130 0.000 2.333 744 H HA -0.011 4.545 4.556 -0.000 0.000 0.302 744 H C 1.533 176.876 175.328 0.024 0.000 1.075 744 H CA 1.998 58.096 56.048 0.084 0.000 1.348 744 H CB 0.380 30.157 29.762 0.025 0.000 1.393 744 H HN 0.735 nan 8.280 nan 0.000 0.509 745 R N -0.844 119.802 120.500 0.243 0.000 3.884 745 R HA -0.187 4.153 4.340 -0.000 0.000 0.464 745 R C -0.243 176.177 176.300 0.199 0.000 0.963 745 R CA 1.355 57.535 56.100 0.133 0.000 1.408 745 R CB -1.555 28.588 30.300 -0.261 0.000 2.054 745 R HN 0.324 nan 8.270 nan 0.000 0.522 746 D N 0.368 120.988 120.400 0.367 0.000 2.837 746 D HA 0.152 4.792 4.640 -0.000 0.000 0.340 746 D C -0.986 175.390 176.300 0.127 0.000 1.451 746 D CA -0.409 53.720 54.000 0.215 0.000 0.798 746 D CB 0.366 41.210 40.800 0.072 0.000 1.169 746 D HN 0.031 nan 8.370 nan 0.000 0.449 747 L N 1.674 122.928 121.223 0.052 0.000 2.369 747 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 747 L C -0.578 176.242 176.870 -0.083 0.000 1.108 747 L CA 0.102 54.828 54.840 -0.191 0.000 0.852 747 L CB 0.176 42.197 42.059 -0.064 0.000 1.169 747 L HN 0.149 nan 8.230 nan 0.000 0.452 748 A N 4.004 126.679 122.820 -0.241 0.000 2.604 748 A HA 0.713 5.033 4.320 -0.000 0.000 0.295 748 A C 0.543 178.032 177.584 -0.158 0.000 1.067 748 A CA -0.157 51.656 52.037 -0.373 0.000 0.683 748 A CB 0.753 19.040 19.000 -1.188 0.000 1.281 748 A HN 0.979 nan 8.150 nan 0.000 0.407 749 A N 0.913 123.748 122.820 0.025 0.000 2.024 749 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 749 A C 1.932 179.502 177.584 -0.023 0.000 1.164 749 A CA 1.951 54.006 52.037 0.031 0.000 0.643 749 A CB -0.578 18.494 19.000 0.120 0.000 0.806 749 A HN 1.059 nan 8.150 nan 0.000 0.451 750 R N -0.811 119.643 120.500 -0.076 0.000 2.237 750 R HA -0.014 4.325 4.340 -0.000 0.000 0.219 750 R C 0.240 176.477 176.300 -0.104 0.000 1.080 750 R CA 1.473 57.526 56.100 -0.079 0.000 0.995 750 R CB -0.395 29.836 30.300 -0.115 0.000 0.875 750 R HN 0.329 nan 8.270 nan 0.000 0.462 751 N N 0.556 119.166 118.700 -0.150 0.000 2.251 751 N HA 0.171 4.911 4.740 -0.000 0.000 0.217 751 N C -0.693 174.730 175.510 -0.146 0.000 1.124 751 N CA 0.103 53.066 53.050 -0.146 0.000 0.843 751 N CB 0.666 39.053 38.487 -0.166 0.000 1.024 751 N HN 0.142 nan 8.380 nan 0.000 0.501 752 I N 1.465 121.970 120.570 -0.109 0.000 2.404 752 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 752 I C 0.211 176.284 176.117 -0.072 0.000 0.992 752 I CA -0.613 60.632 61.300 -0.092 0.000 1.149 752 I CB 1.679 39.635 38.000 -0.073 0.000 1.315 752 I HN -0.227 nan 8.210 nan 0.000 0.446 753 L N 6.311 127.487 121.223 -0.078 0.000 2.334 753 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 753 L C -0.353 176.438 176.870 -0.132 0.000 1.020 753 L CA -0.693 54.090 54.840 -0.096 0.000 0.812 753 L CB 2.589 44.596 42.059 -0.088 0.000 1.264 753 L HN 0.474 nan 8.230 nan 0.000 0.439 754 I N 2.004 122.453 120.570 -0.200 0.000 2.533 754 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 754 I C -0.866 175.056 176.117 -0.325 0.000 1.056 754 I CA -0.499 60.638 61.300 -0.273 0.000 1.057 754 I CB 1.741 39.520 38.000 -0.369 0.000 1.240 754 I HN 0.767 nan 8.210 nan 0.000 0.423 755 N N 3.931 122.474 118.700 -0.262 0.000 2.476 755 N HA 0.220 4.960 4.740 -0.000 0.000 0.287 755 N C 0.849 176.225 175.510 -0.223 0.000 1.262 755 N CA 0.041 52.951 53.050 -0.233 0.000 0.980 755 N CB 0.544 38.940 38.487 -0.152 0.000 1.163 755 N HN 0.574 nan 8.380 nan 0.000 0.592 756 S N -0.950 114.665 115.700 -0.142 0.000 2.419 756 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 756 S C 0.654 175.209 174.600 -0.074 0.000 1.019 756 S CA 1.183 59.332 58.200 -0.084 0.000 0.982 756 S CB -0.959 62.231 63.200 -0.016 0.000 0.789 756 S HN 0.698 nan 8.310 nan 0.000 0.490 757 N N 1.216 119.866 118.700 -0.083 0.000 2.268 757 N HA 0.464 5.204 4.740 -0.000 0.000 0.204 757 N C -0.211 175.238 175.510 -0.102 0.000 1.124 757 N CA 0.269 53.278 53.050 -0.068 0.000 0.838 757 N CB 0.176 38.633 38.487 -0.049 0.000 0.994 757 N HN 0.241 nan 8.380 nan 0.000 0.489 758 L N -1.307 119.819 121.223 -0.162 0.000 4.560 758 L HA -0.192 4.148 4.340 -0.000 0.000 0.415 758 L C -0.622 176.144 176.870 -0.174 0.000 1.123 758 L CA -0.091 54.621 54.840 -0.213 0.000 0.991 758 L CB -2.149 39.788 42.059 -0.205 0.000 2.127 758 L HN -0.017 nan 8.230 nan 0.000 0.765 759 V N 0.342 120.172 119.914 -0.140 0.000 2.508 759 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 759 V C 0.850 176.877 176.094 -0.112 0.000 1.041 759 V CA -0.042 62.196 62.300 -0.103 0.000 1.016 759 V CB 1.326 33.102 31.823 -0.078 0.000 0.984 759 V HN 0.315 nan 8.190 nan 0.000 0.478 760 C N 6.126 125.375 119.300 -0.085 0.000 2.341 760 C HA 0.619 5.079 4.460 -0.000 0.000 0.338 760 C C 0.261 175.226 174.990 -0.042 0.000 1.257 760 C CA -0.987 57.986 59.018 -0.076 0.000 1.883 760 C CB 0.257 27.959 27.740 -0.063 0.000 2.334 760 C HN 0.870 nan 8.230 nan 0.000 0.524 761 K N 2.286 122.659 120.400 -0.044 0.000 2.468 761 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 761 K C -1.268 175.316 176.600 -0.027 0.000 0.932 761 K CA -0.619 55.660 56.287 -0.012 0.000 0.794 761 K CB 1.969 34.473 32.500 0.007 0.000 1.241 761 K HN 0.386 nan 8.250 nan 0.000 0.428 762 V N 1.831 121.733 119.914 -0.021 0.000 2.637 762 V HA 0.131 4.251 4.120 -0.000 0.000 0.296 762 V C 0.388 176.451 176.094 -0.052 0.000 1.046 762 V CA 0.215 62.463 62.300 -0.087 0.000 1.066 762 V CB 1.153 32.912 31.823 -0.107 0.000 0.968 762 V HN 0.816 nan 8.190 nan 0.000 0.483 763 S N 1.964 117.531 115.700 -0.221 0.000 2.811 763 S HA 0.534 5.004 4.470 -0.000 0.000 0.311 763 S C -0.630 173.670 174.600 -0.500 0.000 1.152 763 S CA -0.364 57.693 58.200 -0.239 0.000 0.864 763 S CB 1.372 64.520 63.200 -0.086 0.000 1.226 763 S HN 0.996 nan 8.310 nan 0.000 0.541 764 D N 0.262 120.469 120.400 -0.321 0.000 3.620 764 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 764 D C -0.584 175.434 176.300 -0.469 0.000 1.111 764 D CA 0.442 54.298 54.000 -0.240 0.000 1.070 764 D CB -1.259 39.465 40.800 -0.128 0.000 0.891 764 D HN 0.421 nan 8.370 nan 0.000 0.412 765 F N 0.286 120.192 119.950 -0.072 0.000 2.664 765 F HA 0.307 4.834 4.527 -0.000 0.000 0.301 765 F C 2.338 178.048 175.800 -0.150 0.000 1.126 765 F CA 0.248 58.144 58.000 -0.173 0.000 1.373 765 F CB 0.326 39.268 39.000 -0.097 0.000 1.042 765 F HN 0.354 nan 8.300 nan 0.000 0.535 766 G N 0.382 109.169 108.800 -0.022 0.000 2.440 766 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 766 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 766 G C 1.527 176.411 174.900 -0.026 0.000 1.154 766 G CA 0.699 45.808 45.100 0.015 0.000 0.767 766 G HN 0.407 nan 8.290 nan 0.000 0.552 767 L N 1.034 122.192 121.223 -0.109 0.000 2.607 767 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 767 L C 0.772 177.558 176.870 -0.140 0.000 1.123 767 L CA -0.394 54.371 54.840 -0.124 0.000 0.890 767 L CB 0.224 42.199 42.059 -0.139 0.000 1.103 767 L HN 0.020 nan 8.230 nan 0.000 0.468 768 S N 0.753 116.383 115.700 -0.117 0.000 2.562 768 S HA 0.326 4.796 4.470 -0.000 0.000 0.281 768 S C 0.168 174.829 174.600 0.103 0.000 1.333 768 S CA -0.050 58.154 58.200 0.007 0.000 1.052 768 S CB 0.815 64.109 63.200 0.157 0.000 0.884 768 S HN 0.245 nan 8.310 nan 0.000 0.506 769 R N 0.874 121.445 120.500 0.119 0.000 2.698 769 R HA 0.404 4.744 4.340 -0.000 0.000 0.275 769 R C -1.339 174.875 176.300 -0.142 0.000 1.001 769 R CA -0.745 55.370 56.100 0.024 0.000 0.896 769 R CB 1.593 31.857 30.300 -0.061 0.000 1.218 769 R HN 0.411 nan 8.270 nan 0.000 0.462 770 V N 4.028 123.707 119.914 -0.392 0.000 2.637 770 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 770 V C 1.067 176.995 176.094 -0.278 0.000 1.046 770 V CA 0.014 61.932 62.300 -0.637 0.000 1.066 770 V CB 0.640 32.109 31.823 -0.590 0.000 0.968 770 V HN 0.547 nan 8.190 nan 0.000 0.483 786 I N 3.235 123.848 120.570 0.072 0.000 6.400 786 I HA -0.171 3.999 4.170 -0.000 0.000 0.126 786 I C -2.018 174.180 176.117 0.134 0.000 1.494 786 I CA -0.026 61.355 61.300 0.134 0.000 2.484 786 I CB 0.244 38.322 38.000 0.129 0.000 2.837 786 I HN 0.293 nan 8.210 nan 0.000 0.286 787 P HA 0.067 nan 4.420 nan 0.000 0.268 787 P C 1.204 178.695 177.300 0.318 0.000 1.485 787 P CA -0.288 62.959 63.100 0.244 0.000 1.102 787 P CB 0.656 32.482 31.700 0.209 0.000 1.501 788 I N 3.245 123.933 120.570 0.197 0.000 2.194 788 I HA -0.222 3.948 4.170 -0.000 0.000 0.246 788 I C 2.296 178.428 176.117 0.026 0.000 1.093 788 I CA 1.542 62.886 61.300 0.073 0.000 1.355 788 I CB -0.889 37.104 38.000 -0.012 0.000 1.046 788 I HN 0.346 nan 8.210 nan 0.000 0.413 789 R N -0.800 119.724 120.500 0.040 0.000 2.193 789 R HA -0.166 4.174 4.340 -0.000 0.000 0.229 789 R C 1.795 177.971 176.300 -0.207 0.000 1.110 789 R CA 1.091 57.042 56.100 -0.248 0.000 0.988 789 R CB -0.081 29.878 30.300 -0.567 0.000 0.871 789 R HN 0.472 nan 8.270 nan 0.000 0.458 790 W N 0.095 121.482 121.300 0.145 0.000 3.220 790 W HA 0.199 4.858 4.660 -0.000 0.000 0.328 790 W C -0.163 176.523 176.519 0.279 0.000 1.205 790 W CA -0.140 57.346 57.345 0.235 0.000 1.773 790 W CB 0.553 30.125 29.460 0.186 0.000 1.086 790 W HN -0.136 nan 8.180 nan 0.000 0.622 791 T N 1.227 115.948 114.554 0.279 0.000 2.867 791 T HA 0.200 4.550 4.350 -0.000 0.000 0.282 791 T C 0.585 175.061 174.700 -0.374 0.000 1.000 791 T CA -0.225 61.926 62.100 0.085 0.000 1.042 791 T CB 2.070 70.983 68.868 0.075 0.000 0.973 791 T HN -0.121 nan 8.240 nan 0.000 0.465 792 S N 3.124 118.471 115.700 -0.587 0.000 2.584 792 S HA 0.177 4.647 4.470 -0.000 0.000 0.270 792 S C -1.750 172.300 174.600 -0.917 0.000 1.346 792 S CA -1.034 56.409 58.200 -1.261 0.000 1.018 792 S CB 0.447 63.249 63.200 -0.664 0.000 0.899 792 S HN 0.360 nan 8.310 nan 0.000 0.542 793 P HA -0.152 nan 4.420 nan 0.000 0.217 793 P C 1.627 178.718 177.300 -0.349 0.000 1.150 793 P CA 1.354 64.128 63.100 -0.544 0.000 0.832 793 P CB -0.117 31.320 31.700 -0.438 0.000 0.787 794 E N 0.428 120.426 120.200 -0.336 0.000 2.150 794 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 794 E C 1.838 178.160 176.600 -0.464 0.000 0.985 794 E CA 1.584 57.840 56.400 -0.241 0.000 0.814 794 E CB -1.149 28.444 29.700 -0.180 0.000 0.752 794 E HN 0.153 nan 8.360 nan 0.000 0.466 795 A N 1.501 123.967 122.820 -0.589 0.000 1.929 795 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 795 A C 2.380 179.623 177.584 -0.568 0.000 1.176 795 A CA 0.891 52.393 52.037 -0.891 0.000 0.628 795 A CB -0.521 17.719 19.000 -1.268 0.000 0.816 795 A HN 0.226 nan 8.150 nan 0.000 0.444 796 I N -0.259 120.090 120.570 -0.369 0.000 2.202 796 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 796 I C 2.957 178.997 176.117 -0.128 0.000 1.091 796 I CA 1.064 62.242 61.300 -0.204 0.000 1.368 796 I CB -0.273 37.610 38.000 -0.195 0.000 1.058 796 I HN 0.345 nan 8.210 nan 0.000 0.410 797 A N 0.586 123.344 122.820 -0.104 0.000 1.898 797 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 797 A C 1.614 179.282 177.584 0.141 0.000 1.181 797 A CA 1.912 53.965 52.037 0.027 0.000 0.620 797 A CB -0.520 18.531 19.000 0.085 0.000 0.819 797 A HN 0.720 nan 8.150 nan 0.000 0.442 798 Y N -4.779 115.441 120.300 -0.132 0.000 2.810 798 Y HA 0.536 5.086 4.550 0.000 0.000 0.244 798 Y C 0.260 176.104 175.900 -0.094 0.000 1.092 798 Y CA -0.532 57.514 58.100 -0.091 0.000 1.130 798 Y CB -0.109 38.309 38.460 -0.070 0.000 1.219 798 Y HN 0.215 nan 8.280 nan 0.000 0.616 799 R N -0.105 120.207 120.500 -0.315 0.000 3.651 799 R HA -0.211 4.129 4.340 -0.000 0.000 0.292 799 R C -0.455 175.573 176.300 -0.454 0.000 1.161 799 R CA 0.925 56.852 56.100 -0.289 0.000 0.787 799 R CB -1.353 28.982 30.300 0.057 0.000 1.249 799 R HN 0.300 nan 8.270 nan 0.000 0.476 800 K N 1.564 121.453 120.400 -0.851 0.000 2.127 800 K HA 0.213 4.533 4.320 -0.000 0.000 0.261 800 K C -0.934 175.334 176.600 -0.552 0.000 1.129 800 K CA 0.107 55.966 56.287 -0.714 0.000 0.993 800 K CB -0.094 31.811 32.500 -0.990 0.000 1.410 800 K HN 0.054 nan 8.250 nan 0.000 0.380 801 F N 2.158 122.014 119.950 -0.156 0.000 2.410 801 F HA 0.400 4.927 4.527 -0.000 0.000 0.349 801 F C 0.985 176.764 175.800 -0.035 0.000 1.117 801 F CA -0.165 57.795 58.000 -0.068 0.000 1.104 801 F CB 1.587 40.567 39.000 -0.032 0.000 1.122 801 F HN 0.474 nan 8.300 nan 0.000 0.483 802 T N -1.933 112.717 114.554 0.160 0.000 2.787 802 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 802 T C 0.625 175.416 174.700 0.152 0.000 1.221 802 T CA -0.720 61.448 62.100 0.113 0.000 1.006 802 T CB 1.339 70.238 68.868 0.052 0.000 1.328 802 T HN 0.225 nan 8.240 nan 0.000 0.509 803 S N 0.077 115.859 115.700 0.137 0.000 2.419 803 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 803 S C 2.304 176.987 174.600 0.139 0.000 1.016 803 S CA 1.181 59.495 58.200 0.189 0.000 0.974 803 S CB -0.867 62.444 63.200 0.186 0.000 0.786 803 S HN 0.893 nan 8.310 nan 0.000 0.492 804 A N 1.558 124.423 122.820 0.076 0.000 2.015 804 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 804 A C 2.282 179.941 177.584 0.124 0.000 1.163 804 A CA 1.622 53.687 52.037 0.047 0.000 0.646 804 A CB -0.650 18.371 19.000 0.035 0.000 0.806 804 A HN 0.608 nan 8.150 nan 0.000 0.448 805 S N -0.021 115.764 115.700 0.142 0.000 2.406 805 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 805 S C 1.349 176.141 174.600 0.319 0.000 1.020 805 S CA 1.144 59.453 58.200 0.181 0.000 0.965 805 S CB -0.390 62.853 63.200 0.072 0.000 0.798 805 S HN 0.449 nan 8.310 nan 0.000 0.488 806 D N 1.654 122.250 120.400 0.326 0.000 2.144 806 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 806 D C 2.020 178.583 176.300 0.438 0.000 0.984 806 D CA 0.742 54.997 54.000 0.425 0.000 0.834 806 D CB -0.429 40.663 40.800 0.487 0.000 0.955 806 D HN 0.309 nan 8.370 nan 0.000 0.465 807 V N 0.708 120.713 119.914 0.151 0.000 2.358 807 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 807 V C 2.161 178.383 176.094 0.214 0.000 1.047 807 V CA 1.167 63.402 62.300 -0.107 0.000 1.035 807 V CB -0.434 31.149 31.823 -0.401 0.000 0.658 807 V HN 0.405 nan 8.190 nan 0.000 0.452 808 W N 1.213 122.602 121.300 0.148 0.000 2.317 808 W HA -0.247 4.413 4.660 -0.000 0.000 0.318 808 W C 2.533 179.276 176.519 0.373 0.000 1.227 808 W CA 2.322 59.835 57.345 0.280 0.000 1.269 808 W CB -0.613 28.975 29.460 0.214 0.000 1.155 808 W HN 0.340 nan 8.180 nan 0.000 0.484 809 S N -0.028 116.078 115.700 0.675 0.000 2.370 809 S HA -0.299 4.171 4.470 -0.000 0.000 0.226 809 S C 1.500 176.373 174.600 0.456 0.000 1.033 809 S CA 1.826 60.381 58.200 0.593 0.000 1.011 809 S CB -1.246 62.264 63.200 0.517 0.000 0.852 809 S HN 0.446 nan 8.310 nan 0.000 0.457 810 Y N 2.422 122.913 120.300 0.319 0.000 2.165 810 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 810 Y C 2.398 178.385 175.900 0.145 0.000 1.155 810 Y CA 1.317 59.564 58.100 0.245 0.000 1.164 810 Y CB -0.918 37.730 38.460 0.313 0.000 0.978 810 Y HN 0.237 nan 8.280 nan 0.000 0.513 811 G N 0.655 109.530 108.800 0.125 0.000 2.442 811 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 811 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 811 G C 1.540 176.548 174.900 0.180 0.000 1.141 811 G CA 1.227 46.228 45.100 -0.166 0.000 0.763 811 G HN 0.407 nan 8.290 nan 0.000 0.554 812 I N 0.907 121.720 120.570 0.406 0.000 2.252 812 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 812 I C 2.950 179.235 176.117 0.280 0.000 1.102 812 I CA 0.677 62.171 61.300 0.323 0.000 1.385 812 I CB -1.187 36.880 38.000 0.113 0.000 1.064 812 I HN 0.034 nan 8.210 nan 0.000 0.414 813 V N 1.050 121.074 119.914 0.184 0.000 2.332 813 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 813 V C 2.573 178.627 176.094 -0.066 0.000 1.055 813 V CA 1.411 63.754 62.300 0.071 0.000 1.038 813 V CB -0.715 31.061 31.823 -0.079 0.000 0.651 813 V HN 0.321 nan 8.190 nan 0.000 0.450 814 L N -0.493 120.593 121.223 -0.229 0.000 2.012 814 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 814 L C 2.050 178.923 176.870 0.005 0.000 1.073 814 L CA 2.177 56.899 54.840 -0.197 0.000 0.748 814 L CB -0.937 40.967 42.059 -0.258 0.000 0.891 814 L HN 0.523 nan 8.230 nan 0.000 0.431 815 W N 0.847 122.126 121.300 -0.036 0.000 2.358 815 W HA -0.196 4.464 4.660 0.000 0.000 0.303 815 W C 2.389 178.910 176.519 0.005 0.000 1.208 815 W CA 2.130 59.501 57.345 0.043 0.000 1.274 815 W CB -0.027 29.528 29.460 0.158 0.000 1.138 815 W HN 0.262 nan 8.180 nan 0.000 0.515 816 E N -0.477 119.885 120.200 0.271 0.000 2.085 816 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 816 E C 2.070 178.623 176.600 -0.077 0.000 0.994 816 E CA 1.920 58.393 56.400 0.123 0.000 0.801 816 E CB -0.567 29.287 29.700 0.256 0.000 0.743 816 E HN 0.171 nan 8.360 nan 0.000 0.453 817 V N 1.198 121.057 119.914 -0.091 0.000 2.307 817 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 817 V C 2.187 178.093 176.094 -0.313 0.000 1.045 817 V CA 1.350 63.544 62.300 -0.177 0.000 1.024 817 V CB -0.281 31.454 31.823 -0.147 0.000 0.651 817 V HN 0.338 nan 8.190 nan 0.000 0.449 818 M N 0.728 120.169 119.600 -0.264 0.000 2.460 818 M HA -0.023 4.457 4.480 -0.000 0.000 0.263 818 M C 2.044 178.181 176.300 -0.271 0.000 1.071 818 M CA 1.543 56.686 55.300 -0.262 0.000 1.096 818 M CB -1.276 31.222 32.600 -0.171 0.000 1.408 818 M HN 0.609 nan 8.290 nan 0.000 0.463 819 S N -1.939 113.524 115.700 -0.395 0.000 2.577 819 S HA 0.064 4.534 4.470 -0.000 0.000 0.219 819 S C 0.219 174.797 174.600 -0.035 0.000 0.962 819 S CA -0.585 57.400 58.200 -0.359 0.000 0.921 819 S CB -0.667 61.974 63.200 -0.931 0.000 0.789 819 S HN 0.465 nan 8.310 nan 0.000 0.497 820 Y N 1.219 121.448 120.300 -0.118 0.000 3.305 820 Y HA -0.192 4.358 4.550 -0.000 0.000 0.212 820 Y C 1.382 177.276 175.900 -0.009 0.000 1.248 820 Y CA 0.758 58.842 58.100 -0.027 0.000 1.359 820 Y CB -1.823 36.624 38.460 -0.022 0.000 1.407 820 Y HN 0.722 nan 8.280 nan 0.000 0.572 821 G N -0.348 108.493 108.800 0.067 0.000 2.141 821 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.242 821 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.242 821 G C 0.060 175.040 174.900 0.134 0.000 0.982 821 G CA 0.092 45.262 45.100 0.116 0.000 0.662 821 G HN 0.622 nan 8.290 nan 0.000 0.527 822 E N 0.131 120.381 120.200 0.083 0.000 2.467 822 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 822 E C 0.988 177.753 176.600 0.277 0.000 1.020 822 E CA -0.406 56.092 56.400 0.163 0.000 0.945 822 E CB 0.300 30.043 29.700 0.071 0.000 0.942 822 E HN 0.435 nan 8.360 nan 0.000 0.449 823 R N 4.856 125.516 120.500 0.267 0.000 2.347 823 R HA 0.160 4.500 4.340 -0.000 0.000 0.304 823 R C -2.258 173.999 176.300 -0.070 0.000 1.072 823 R CA -1.569 54.637 56.100 0.177 0.000 0.980 823 R CB 0.465 30.866 30.300 0.169 0.000 0.986 823 R HN 0.284 nan 8.270 nan 0.000 0.448 824 P HA -0.055 nan 4.420 nan 0.000 0.263 824 P C -1.063 175.714 177.300 -0.872 0.000 1.195 824 P CA 0.480 63.036 63.100 -0.906 0.000 0.762 824 P CB 0.060 31.191 31.700 -0.949 0.000 0.799 825 Y N 0.683 120.149 120.300 -1.391 0.000 4.604 825 Y HA -0.333 4.217 4.550 -0.000 0.000 0.230 825 Y C 1.235 176.849 175.900 -0.477 0.000 1.066 825 Y CA 0.966 58.437 58.100 -1.050 0.000 1.990 825 Y CB -2.897 35.221 38.460 -0.571 0.000 1.619 825 Y HN 0.457 nan 8.280 nan 0.000 0.649 826 W N -1.104 120.207 121.300 0.019 0.000 1.806 826 W HA -0.379 4.281 4.660 -0.000 0.000 0.271 826 W C 1.289 177.846 176.519 0.063 0.000 1.063 826 W CA 1.308 58.691 57.345 0.064 0.000 1.018 826 W CB -1.303 28.192 29.460 0.060 0.000 0.880 826 W HN 0.164 nan 8.180 nan 0.000 0.554 827 E N 1.001 121.390 120.200 0.316 0.000 2.499 827 E HA 0.259 4.609 4.350 -0.000 0.000 0.207 827 E C 0.584 177.268 176.600 0.141 0.000 1.034 827 E CA -0.081 56.425 56.400 0.178 0.000 1.098 827 E CB -0.334 29.453 29.700 0.146 0.000 1.148 827 E HN 0.205 nan 8.360 nan 0.000 0.447 828 M N 1.029 120.731 119.600 0.170 0.000 2.245 828 M HA -0.051 4.429 4.480 -0.000 0.000 0.335 828 M C 0.923 177.246 176.300 0.038 0.000 1.155 828 M CA 0.519 55.884 55.300 0.109 0.000 1.055 828 M CB 0.287 32.958 32.600 0.119 0.000 1.670 828 M HN -0.114 nan 8.290 nan 0.000 0.447 829 S N 2.111 117.821 115.700 0.018 0.000 2.573 829 S HA -0.049 4.421 4.470 -0.000 0.000 0.297 829 S C 1.114 175.691 174.600 -0.038 0.000 1.280 829 S CA -0.395 57.802 58.200 -0.005 0.000 1.061 829 S CB 0.204 63.398 63.200 -0.010 0.000 0.812 829 S HN 0.683 nan 8.310 nan 0.000 0.500 830 N N 3.350 122.027 118.700 -0.039 0.000 2.094 830 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 830 N C 1.953 177.408 175.510 -0.091 0.000 1.023 830 N CA 2.015 55.022 53.050 -0.072 0.000 0.857 830 N CB -0.383 38.078 38.487 -0.042 0.000 1.013 830 N HN 0.880 nan 8.380 nan 0.000 0.426 831 Q N -0.064 119.698 119.800 -0.063 0.000 2.181 831 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 831 Q C 0.517 176.469 176.000 -0.080 0.000 0.980 831 Q CA 1.389 57.153 55.803 -0.065 0.000 0.862 831 Q CB -0.110 28.602 28.738 -0.043 0.000 0.905 831 Q HN 0.277 nan 8.270 nan 0.000 0.429 832 D N 0.694 121.046 120.400 -0.080 0.000 2.194 832 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 832 D C 2.119 178.337 176.300 -0.137 0.000 0.964 832 D CA 0.815 54.763 54.000 -0.088 0.000 0.846 832 D CB 0.168 40.932 40.800 -0.060 0.000 0.962 832 D HN 0.139 nan 8.370 nan 0.000 0.490 833 V N 1.526 121.321 119.914 -0.199 0.000 2.332 833 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 833 V C 2.532 178.418 176.094 -0.347 0.000 1.055 833 V CA 1.183 63.246 62.300 -0.395 0.000 1.038 833 V CB -0.332 31.161 31.823 -0.551 0.000 0.651 833 V HN 0.168 nan 8.190 nan 0.000 0.450 834 I N -0.283 120.145 120.570 -0.238 0.000 2.202 834 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 834 I C 2.568 178.606 176.117 -0.131 0.000 1.091 834 I CA 1.710 62.897 61.300 -0.188 0.000 1.368 834 I CB -0.324 37.593 38.000 -0.139 0.000 1.058 834 I HN 0.225 nan 8.210 nan 0.000 0.410 835 K N 1.318 121.659 120.400 -0.099 0.000 2.057 835 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 835 K C 2.063 178.650 176.600 -0.021 0.000 1.050 835 K CA 1.493 57.748 56.287 -0.054 0.000 0.935 835 K CB -0.265 32.206 32.500 -0.047 0.000 0.715 835 K HN 0.268 nan 8.250 nan 0.000 0.439 836 A N 0.025 122.818 122.820 -0.045 0.000 1.877 836 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 836 A C 2.290 179.955 177.584 0.134 0.000 1.186 836 A CA 1.800 53.848 52.037 0.018 0.000 0.620 836 A CB -0.811 18.149 19.000 -0.066 0.000 0.822 836 A HN 0.121 nan 8.150 nan 0.000 0.443 837 V N 0.602 120.533 119.914 0.027 0.000 2.343 837 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 837 V C 2.346 178.485 176.094 0.074 0.000 1.051 837 V CA 2.491 64.834 62.300 0.071 0.000 1.036 837 V CB -0.837 30.979 31.823 -0.011 0.000 0.654 837 V HN 0.738 nan 8.190 nan 0.000 0.451 838 D N 0.283 120.689 120.400 0.011 0.000 2.149 838 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 838 D C 2.065 178.397 176.300 0.053 0.000 0.990 838 D CA 1.485 55.491 54.000 0.009 0.000 0.839 838 D CB -0.116 40.670 40.800 -0.023 0.000 0.948 838 D HN 0.552 nan 8.370 nan 0.000 0.460 839 E N -1.322 118.939 120.200 0.100 0.000 2.478 839 E HA 0.106 4.456 4.350 -0.000 0.000 0.198 839 E C 1.277 177.930 176.600 0.088 0.000 1.046 839 E CA 0.522 57.000 56.400 0.130 0.000 0.870 839 E CB 0.148 29.989 29.700 0.235 0.000 0.818 839 E HN 0.457 nan 8.360 nan 0.000 0.527 840 G N 0.332 109.188 108.800 0.093 0.000 2.163 840 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.213 840 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.213 840 G C -0.217 174.660 174.900 -0.038 0.000 0.991 840 G CA -0.431 44.680 45.100 0.019 0.000 0.653 840 G HN 0.193 nan 8.290 nan 0.000 0.518 841 Y N 1.175 121.510 120.300 0.059 0.000 2.397 841 Y HA 0.668 5.217 4.550 -0.000 0.000 0.335 841 Y C 1.245 177.172 175.900 0.045 0.000 1.213 841 Y CA 0.031 58.168 58.100 0.062 0.000 1.391 841 Y CB 0.630 39.125 38.460 0.060 0.000 1.293 841 Y HN 0.070 nan 8.280 nan 0.000 0.557 842 R N 1.859 122.464 120.500 0.174 0.000 2.808 842 R HA 0.424 4.763 4.340 -0.000 0.000 0.272 842 R C -1.225 175.036 176.300 -0.065 0.000 0.995 842 R CA -1.299 54.792 56.100 -0.014 0.000 0.917 842 R CB 1.481 31.844 30.300 0.104 0.000 1.217 842 R HN 0.666 nan 8.270 nan 0.000 0.471 843 L N 3.837 124.764 121.223 -0.493 0.000 2.514 843 L HA 0.085 4.425 4.340 -0.000 0.000 0.280 843 L C -1.595 175.368 176.870 0.155 0.000 1.223 843 L CA -0.874 53.648 54.840 -0.530 0.000 0.864 843 L CB 0.033 41.205 42.059 -1.478 0.000 1.118 843 L HN 0.242 nan 8.230 nan 0.000 0.494 844 P HA 0.229 nan 4.420 nan 0.000 0.276 844 P C -2.675 174.775 177.300 0.251 0.000 1.252 844 P CA -1.999 61.283 63.100 0.302 0.000 0.802 844 P CB 0.021 31.886 31.700 0.275 0.000 1.035 845 P HA 0.206 nan 4.420 nan 0.000 0.267 845 P C -2.340 174.912 177.300 -0.080 0.000 1.209 845 P CA -1.082 61.708 63.100 -0.517 0.000 0.763 845 P CB -1.209 30.009 31.700 -0.802 0.000 0.816 846 P HA 0.072 nan 4.420 nan 0.000 0.269 846 P C 0.404 177.658 177.300 -0.076 0.000 1.217 846 P CA -0.053 62.965 63.100 -0.136 0.000 0.783 846 P CB 0.291 31.812 31.700 -0.299 0.000 0.898 847 M N 2.448 122.019 119.600 -0.049 0.000 2.260 847 M HA -0.055 4.425 4.480 -0.000 0.000 0.348 847 M C -0.111 176.179 176.300 -0.018 0.000 1.342 847 M CA 0.959 56.242 55.300 -0.028 0.000 1.040 847 M CB -0.340 32.248 32.600 -0.020 0.000 1.810 847 M HN 0.384 nan 8.290 nan 0.000 0.453 848 D N 1.946 122.336 120.400 -0.017 0.000 2.870 848 D HA -0.187 4.453 4.640 -0.000 0.000 0.228 848 D C -0.435 175.866 176.300 0.001 0.000 1.147 848 D CA 0.563 54.560 54.000 -0.004 0.000 0.757 848 D CB -1.923 38.882 40.800 0.009 0.000 1.091 848 D HN 0.702 nan 8.370 nan 0.000 0.429 849 C N 1.294 120.583 119.300 -0.017 0.000 2.576 849 C HA 0.337 4.797 4.460 -0.000 0.000 0.401 849 C C -1.886 173.112 174.990 0.014 0.000 1.314 849 C CA -1.495 57.519 59.018 -0.006 0.000 1.855 849 C CB -0.052 27.675 27.740 -0.021 0.000 2.537 849 C HN 0.045 nan 8.230 nan 0.000 0.578 850 P HA 0.084 nan 4.420 nan 0.000 0.264 850 P C 0.336 177.671 177.300 0.059 0.000 1.183 850 P CA 0.601 63.721 63.100 0.034 0.000 0.763 850 P CB 0.533 32.249 31.700 0.028 0.000 0.807 851 A N 4.671 127.526 122.820 0.058 0.000 1.927 851 A HA -0.266 4.053 4.320 -0.000 0.000 0.220 851 A C 2.169 179.796 177.584 0.072 0.000 1.185 851 A CA 2.471 54.557 52.037 0.083 0.000 0.639 851 A CB -1.678 17.357 19.000 0.058 0.000 0.820 851 A HN 0.558 nan 8.150 nan 0.000 0.451 852 A N -0.613 122.230 122.820 0.038 0.000 1.940 852 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 852 A C 2.178 179.764 177.584 0.003 0.000 1.176 852 A CA 1.675 53.719 52.037 0.013 0.000 0.631 852 A CB -0.539 18.466 19.000 0.008 0.000 0.814 852 A HN 0.509 nan 8.150 nan 0.000 0.446 853 L N -2.782 118.456 121.223 0.025 0.000 2.131 853 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 853 L C 2.539 179.420 176.870 0.019 0.000 1.087 853 L CA 1.093 55.939 54.840 0.010 0.000 0.767 853 L CB -0.535 41.536 42.059 0.019 0.000 0.917 853 L HN 0.504 nan 8.230 nan 0.000 0.441 854 Y N 1.194 121.460 120.300 -0.057 0.000 2.181 854 Y HA -0.311 4.239 4.550 -0.000 0.000 0.288 854 Y C 2.755 178.586 175.900 -0.115 0.000 1.146 854 Y CA 1.836 59.899 58.100 -0.061 0.000 1.164 854 Y CB -0.242 38.221 38.460 0.006 0.000 0.982 854 Y HN 0.147 nan 8.280 nan 0.000 0.515 855 Q N 0.175 119.894 119.800 -0.135 0.000 2.096 855 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 855 Q C 2.179 178.011 176.000 -0.280 0.000 0.982 855 Q CA 1.977 57.652 55.803 -0.214 0.000 0.850 855 Q CB -0.799 27.886 28.738 -0.089 0.000 0.901 855 Q HN 0.539 nan 8.270 nan 0.000 0.422 856 L N -0.472 120.617 121.223 -0.223 0.000 2.046 856 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 856 L C 2.035 178.649 176.870 -0.427 0.000 1.077 856 L CA 1.836 56.535 54.840 -0.236 0.000 0.747 856 L CB -0.457 41.527 42.059 -0.126 0.000 0.896 856 L HN 0.364 nan 8.230 nan 0.000 0.432 857 M N -1.274 117.968 119.600 -0.596 0.000 2.065 857 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 857 M C 2.210 177.631 176.300 -1.465 0.000 1.069 857 M CA 1.948 56.527 55.300 -1.200 0.000 1.110 857 M CB -0.573 31.307 32.600 -1.200 0.000 1.328 857 M HN 0.268 nan 8.290 nan 0.000 0.405 858 L N -0.170 120.482 121.223 -0.951 0.000 2.079 858 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 858 L C 1.985 178.634 176.870 -0.369 0.000 1.081 858 L CA 1.013 55.525 54.840 -0.547 0.000 0.752 858 L CB -0.932 40.870 42.059 -0.428 0.000 0.896 858 L HN 0.313 nan 8.230 nan 0.000 0.433 859 D N -0.425 119.757 120.400 -0.363 0.000 2.117 859 D HA -0.143 4.496 4.640 -0.000 0.000 0.198 859 D C 2.260 178.419 176.300 -0.236 0.000 0.982 859 D CA 1.235 55.096 54.000 -0.231 0.000 0.828 859 D CB -0.393 40.292 40.800 -0.191 0.000 0.967 859 D HN 0.352 nan 8.370 nan 0.000 0.464 860 C N 0.324 119.389 119.300 -0.391 0.000 2.419 860 C HA -0.126 4.334 4.460 -0.000 0.000 0.281 860 C C 1.510 176.348 174.990 -0.254 0.000 1.336 860 C CA -0.001 58.812 59.018 -0.342 0.000 1.770 860 C CB -0.941 26.532 27.740 -0.445 0.000 1.929 860 C HN 0.434 nan 8.230 nan 0.000 0.509 861 W N 0.664 121.711 121.300 -0.423 0.000 3.151 861 W HA 0.310 4.970 4.660 0.000 0.000 0.424 861 W C 0.465 176.917 176.519 -0.111 0.000 1.012 861 W CA -0.667 56.246 57.345 -0.720 0.000 2.018 861 W CB -1.161 27.730 29.460 -0.947 0.000 1.087 861 W HN 0.358 nan 8.180 nan 0.000 0.740 862 Q N 1.068 120.973 119.800 0.175 0.000 2.330 862 Q HA -0.049 4.291 4.340 -0.000 0.000 0.279 862 Q C 1.681 177.863 176.000 0.305 0.000 1.024 862 Q CA 0.406 56.318 55.803 0.182 0.000 0.900 862 Q CB 1.405 30.196 28.738 0.088 0.000 1.221 862 Q HN 0.252 nan 8.270 nan 0.000 0.396 863 K N 2.074 122.614 120.400 0.234 0.000 2.032 863 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 863 K C 0.264 176.940 176.600 0.126 0.000 1.048 863 K CA 1.288 57.689 56.287 0.189 0.000 0.927 863 K CB 0.195 32.762 32.500 0.113 0.000 0.712 863 K HN 0.531 nan 8.250 nan 0.000 0.441 864 D N 0.573 121.030 120.400 0.096 0.000 2.338 864 D HA -0.019 4.621 4.640 -0.000 0.000 0.255 864 D C 0.937 177.283 176.300 0.077 0.000 1.237 864 D CA -0.114 53.927 54.000 0.067 0.000 0.883 864 D CB 0.844 41.671 40.800 0.046 0.000 1.087 864 D HN 0.290 nan 8.370 nan 0.000 0.485 865 R N 3.180 123.721 120.500 0.069 0.000 2.159 865 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 865 R C 0.932 177.258 176.300 0.042 0.000 1.131 865 R CA 1.443 57.584 56.100 0.068 0.000 0.982 865 R CB -0.514 29.811 30.300 0.042 0.000 0.868 865 R HN 0.344 nan 8.270 nan 0.000 0.453 866 N N 0.325 119.044 118.700 0.031 0.000 2.453 866 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 866 N C 0.670 176.186 175.510 0.010 0.000 1.041 866 N CA 0.751 53.811 53.050 0.018 0.000 0.900 866 N CB 0.002 38.499 38.487 0.016 0.000 0.961 866 N HN 0.326 nan 8.380 nan 0.000 0.443 867 N N 0.463 119.173 118.700 0.017 0.000 2.373 867 N HA 0.057 4.797 4.740 -0.000 0.000 0.181 867 N C -0.149 175.356 175.510 -0.008 0.000 1.082 867 N CA 0.207 53.260 53.050 0.006 0.000 0.885 867 N CB 0.373 38.868 38.487 0.015 0.000 0.977 867 N HN 0.192 nan 8.380 nan 0.000 0.462 868 R N 1.508 122.007 120.500 -0.001 0.000 2.641 868 R HA 0.182 4.522 4.340 -0.000 0.000 0.269 868 R C -2.051 174.203 176.300 -0.076 0.000 1.074 868 R CA -1.089 54.991 56.100 -0.034 0.000 1.133 868 R CB -0.055 30.241 30.300 -0.006 0.000 1.029 868 R HN 0.086 nan 8.270 nan 0.000 0.488 869 P HA 0.051 nan 4.420 nan 0.000 0.272 869 P C -0.909 176.279 177.300 -0.187 0.000 1.230 869 P CA -0.182 62.840 63.100 -0.131 0.000 0.788 869 P CB 0.630 32.244 31.700 -0.142 0.000 0.949 870 K N 1.011 121.325 120.400 -0.143 0.000 2.168 870 K HA 0.181 4.501 4.320 -0.000 0.000 0.258 870 K C 1.273 177.767 176.600 -0.177 0.000 1.010 870 K CA -0.414 55.784 56.287 -0.149 0.000 0.929 870 K CB -0.238 32.236 32.500 -0.043 0.000 0.998 870 K HN 0.322 nan 8.250 nan 0.000 0.479 871 F N 0.988 120.885 119.950 -0.089 0.000 2.161 871 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 871 F C 2.377 178.104 175.800 -0.122 0.000 1.089 871 F CA 1.524 59.435 58.000 -0.149 0.000 1.282 871 F CB -0.177 38.737 39.000 -0.143 0.000 1.010 871 F HN 0.726 nan 8.300 nan 0.000 0.485 872 E N -0.002 120.258 120.200 0.100 0.000 2.118 872 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 872 E C 2.070 178.676 176.600 0.010 0.000 0.992 872 E CA 1.435 57.864 56.400 0.048 0.000 0.804 872 E CB -0.075 29.649 29.700 0.042 0.000 0.741 872 E HN 0.533 nan 8.360 nan 0.000 0.458 873 Q N 0.028 119.818 119.800 -0.016 0.000 2.119 873 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 873 Q C 2.334 178.305 176.000 -0.049 0.000 0.972 873 Q CA 1.274 57.056 55.803 -0.036 0.000 0.847 873 Q CB -0.028 28.679 28.738 -0.052 0.000 0.903 873 Q HN 0.402 nan 8.270 nan 0.000 0.433 874 I N 0.083 120.606 120.570 -0.077 0.000 2.179 874 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 874 I C 2.197 178.283 176.117 -0.051 0.000 1.088 874 I CA 0.923 62.166 61.300 -0.095 0.000 1.357 874 I CB -0.326 37.548 38.000 -0.211 0.000 1.051 874 I HN 0.043 nan 8.210 nan 0.000 0.409 875 V N -0.038 119.857 119.914 -0.031 0.000 2.332 875 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 875 V C 2.607 178.699 176.094 -0.003 0.000 1.055 875 V CA 2.299 64.594 62.300 -0.009 0.000 1.038 875 V CB -0.678 31.148 31.823 0.006 0.000 0.651 875 V HN 0.477 nan 8.190 nan 0.000 0.450 876 S N -0.508 115.189 115.700 -0.006 0.000 2.368 876 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 876 S C 1.915 176.511 174.600 -0.007 0.000 1.030 876 S CA 1.615 59.812 58.200 -0.005 0.000 0.999 876 S CB -0.372 62.824 63.200 -0.006 0.000 0.844 876 S HN 0.509 nan 8.310 nan 0.000 0.459 877 I N 1.202 121.764 120.570 -0.014 0.000 2.179 877 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 877 I C 2.177 178.293 176.117 -0.002 0.000 1.088 877 I CA 1.207 62.499 61.300 -0.013 0.000 1.357 877 I CB -0.298 37.688 38.000 -0.024 0.000 1.051 877 I HN 0.309 nan 8.210 nan 0.000 0.409 878 L N -0.116 121.110 121.223 0.005 0.000 2.093 878 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 878 L C 2.080 178.956 176.870 0.010 0.000 1.085 878 L CA 1.004 55.854 54.840 0.016 0.000 0.755 878 L CB -0.675 41.404 42.059 0.035 0.000 0.904 878 L HN 0.237 nan 8.230 nan 0.000 0.435 879 D N 0.414 120.818 120.400 0.007 0.000 2.144 879 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 879 D C 2.184 178.486 176.300 0.003 0.000 0.984 879 D CA 1.141 55.143 54.000 0.004 0.000 0.834 879 D CB 0.018 40.819 40.800 0.003 0.000 0.955 879 D HN 0.263 nan 8.370 nan 0.000 0.465 880 K N 0.120 120.521 120.400 0.001 0.000 2.097 880 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 880 K C 2.290 178.892 176.600 0.002 0.000 1.050 880 K CA 0.486 56.773 56.287 0.001 0.000 0.938 880 K CB -0.064 32.435 32.500 -0.002 0.000 0.718 880 K HN 0.154 nan 8.250 nan 0.000 0.442 881 L N 0.721 121.946 121.223 0.004 0.000 2.093 881 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 881 L C 2.273 179.147 176.870 0.007 0.000 1.085 881 L CA 0.998 55.842 54.840 0.006 0.000 0.755 881 L CB -0.347 41.717 42.059 0.008 0.000 0.904 881 L HN 0.169 nan 8.230 nan 0.000 0.435 882 I N -0.310 120.264 120.570 0.006 0.000 2.315 882 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 882 I C 2.764 178.883 176.117 0.004 0.000 1.117 882 I CA 1.104 62.407 61.300 0.005 0.000 1.404 882 I CB -0.244 37.758 38.000 0.004 0.000 1.071 882 I HN 0.247 nan 8.210 nan 0.000 0.419 883 R N 1.110 121.612 120.500 0.003 0.000 2.193 883 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 883 R C 0.687 176.989 176.300 0.003 0.000 1.055 883 R CA 1.056 57.158 56.100 0.003 0.000 0.995 883 R CB 0.102 30.402 30.300 0.002 0.000 0.893 883 R HN 0.180 nan 8.270 nan 0.000 0.459 884 N N 0.192 118.894 118.700 0.004 0.000 2.765 884 N HA 0.216 4.956 4.740 -0.000 0.000 0.277 884 N C -2.274 173.240 175.510 0.007 0.000 1.750 884 N CA -2.156 50.897 53.050 0.005 0.000 0.827 884 N CB 1.588 40.077 38.487 0.004 0.000 1.200 884 N HN -0.060 nan 8.380 nan 0.000 0.494 885 P HA -0.034 nan 4.420 nan 0.000 0.219 885 P C 1.400 178.707 177.300 0.011 0.000 1.146 885 P CA 0.901 64.007 63.100 0.010 0.000 0.808 885 P CB 0.078 31.785 31.700 0.012 0.000 0.779 886 G N -0.188 108.618 108.800 0.009 0.000 2.462 886 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 886 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 886 G C 1.670 176.576 174.900 0.010 0.000 1.121 886 G CA 0.784 45.890 45.100 0.009 0.000 0.758 886 G HN 0.210 nan 8.290 nan 0.000 0.559 887 S N 0.477 116.182 115.700 0.009 0.000 2.387 887 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 887 S C 2.108 176.715 174.600 0.012 0.000 1.035 887 S CA 0.899 59.105 58.200 0.009 0.000 1.014 887 S CB -0.218 62.986 63.200 0.007 0.000 0.836 887 S HN 0.361 nan 8.310 nan 0.000 0.466 888 L N 0.728 121.959 121.223 0.013 0.000 2.551 888 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 888 L C 2.019 178.899 176.870 0.017 0.000 1.153 888 L CA 0.728 55.578 54.840 0.016 0.000 0.851 888 L CB -0.313 41.756 42.059 0.017 0.000 0.959 888 L HN 0.211 nan 8.230 nan 0.000 0.451 889 K N 0.371 120.780 120.400 0.015 0.000 2.366 889 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 889 K C 0.625 177.233 176.600 0.014 0.000 1.044 889 K CA 0.422 56.718 56.287 0.014 0.000 0.973 889 K CB 0.149 32.656 32.500 0.012 0.000 0.767 889 K HN 0.261 nan 8.250 nan 0.000 0.475 890 I N 3.245 123.823 120.570 0.015 0.000 2.421 890 I HA -0.003 4.167 4.170 -0.000 0.000 0.291 890 I C -0.102 176.027 176.117 0.019 0.000 1.089 890 I CA -0.185 61.125 61.300 0.016 0.000 1.354 890 I CB 0.232 38.242 38.000 0.017 0.000 1.413 890 I HN -0.062 nan 8.210 nan 0.000 0.513 891 I N 5.747 126.326 120.570 0.016 0.000 2.498 891 I HA 0.280 4.450 4.170 -0.000 0.000 0.301 891 I C 0.965 177.090 176.117 0.014 0.000 0.984 891 I CA -0.416 60.892 61.300 0.014 0.000 1.204 891 I CB 1.293 39.296 38.000 0.006 0.000 1.362 891 I HN 0.478 nan 8.210 nan 0.000 0.471 901 L N 2.522 123.892 121.223 0.245 0.000 2.399 901 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 901 L C -0.055 177.047 176.870 0.386 0.000 1.114 901 L CA -0.823 54.201 54.840 0.306 0.000 0.804 901 L CB 0.765 42.989 42.059 0.276 0.000 1.146 901 L HN 0.413 nan 8.230 nan 0.000 0.451 902 L N 3.168 124.599 121.223 0.347 0.000 2.307 902 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 902 L C -0.406 176.532 176.870 0.113 0.000 1.023 902 L CA -0.903 54.092 54.840 0.259 0.000 0.810 902 L CB 1.894 44.089 42.059 0.227 0.000 1.231 902 L HN 0.361 nan 8.230 nan 0.000 0.423 903 L N 3.361 124.499 121.223 -0.143 0.000 2.385 903 L HA 0.241 4.580 4.340 -0.000 0.000 0.281 903 L C -0.123 176.639 176.870 -0.181 0.000 1.106 903 L CA 0.442 54.975 54.840 -0.512 0.000 0.856 903 L CB 0.284 41.928 42.059 -0.690 0.000 1.186 903 L HN 0.514 nan 8.230 nan 0.000 0.453 904 D N 0.000 120.332 120.400 -0.113 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 904 D CB 0.000 40.819 40.800 0.032 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683