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 1oy5_1_C DATA FIRST_RESID 604 DATA SEQUENCE NPLRFFVLTI FPHIISCYSE YGIVKQAIKK GKVEVYPIDL REFAPKGQVD DATA SEQUENCE DVPYGGLPGM VLKPEPIYEA YDYVVENYGK PFVLITEPWG EKLNQKLVNE DATA SEQUENCE LSKKERIMII CGRYEGVDER VKKIVDMEIS LGDFILSGGE IVALAVIDAV DATA SEQUENCE SRVLPGVLSE PXXXXXXXXX XXXXXYPVYT RPREYRGMKV PEELLSGHHK DATA SEQUENCE LIELWKLWHR IENTVKKRPD LIPKDLTELE KD 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 604 N HA 0.000 nan 4.740 nan 0.000 0.220 604 N C 0.000 175.521 175.510 0.018 0.000 1.280 604 N CA 0.000 53.067 53.050 0.029 0.000 0.885 604 N CB 0.000 38.498 38.487 0.019 0.000 1.341 605 P HA -0.028 nan 4.420 nan 0.000 0.263 605 P C -0.154 177.143 177.300 -0.004 0.000 1.175 605 P CA -0.307 62.800 63.100 0.012 0.000 0.761 605 P CB 0.455 32.170 31.700 0.025 0.000 0.794 606 L N 4.746 125.949 121.223 -0.034 0.000 2.654 606 L HA -0.005 4.339 4.340 0.006 0.000 0.271 606 L C 0.174 176.966 176.870 -0.130 0.000 1.169 606 L CA 0.789 55.565 54.840 -0.107 0.000 0.947 606 L CB -0.769 41.205 42.059 -0.141 0.000 1.232 606 L HN 0.286 nan 8.230 nan 0.000 0.486 607 R N 5.200 125.602 120.500 -0.163 0.000 2.294 607 R HA 0.413 4.757 4.340 0.006 0.000 0.319 607 R C -1.124 174.912 176.300 -0.441 0.000 0.984 607 R CA -0.530 55.436 56.100 -0.224 0.000 0.861 607 R CB 1.000 31.196 30.300 -0.173 0.000 1.104 607 R HN 0.439 nan 8.270 nan 0.000 0.451 608 F N 2.811 122.535 119.950 -0.377 0.000 2.436 608 F HA 0.401 4.930 4.527 0.004 0.000 0.340 608 F C -0.381 175.110 175.800 -0.514 0.000 1.113 608 F CA -0.586 57.244 58.000 -0.283 0.000 1.022 608 F CB 1.041 39.970 39.000 -0.120 0.000 1.128 608 F HN 0.347 nan 8.300 nan 0.000 0.466 609 F N 3.485 123.588 119.950 0.255 0.000 2.434 609 F HA 0.491 5.021 4.527 0.005 0.000 0.355 609 F C -0.649 175.237 175.800 0.143 0.000 1.115 609 F CA -1.080 57.011 58.000 0.152 0.000 1.010 609 F CB 1.237 40.244 39.000 0.012 0.000 1.234 609 F HN -0.036 nan 8.300 nan 0.000 0.439 610 V N 4.868 124.928 119.914 0.244 0.000 2.350 610 V HA 0.304 4.427 4.120 0.006 0.000 0.276 610 V C -0.339 175.829 176.094 0.123 0.000 1.028 610 V CA -0.703 61.687 62.300 0.151 0.000 0.860 610 V CB 1.436 33.307 31.823 0.080 0.000 0.990 610 V HN 0.459 nan 8.190 nan 0.000 0.453 611 L N 5.470 126.743 121.223 0.084 0.000 2.260 611 L HA 0.771 5.114 4.340 0.006 0.000 0.289 611 L C 0.087 176.964 176.870 0.011 0.000 1.057 611 L CA 1.075 55.941 54.840 0.043 0.000 0.811 611 L CB 1.030 43.093 42.059 0.007 0.000 1.184 611 L HN 0.936 nan 8.230 nan 0.000 0.429 612 T N 3.801 118.361 114.554 0.010 0.000 2.827 612 T HA 0.302 4.655 4.350 0.006 0.000 0.328 612 T C 0.686 175.340 174.700 -0.077 0.000 1.598 612 T CA -0.202 61.878 62.100 -0.033 0.000 1.043 612 T CB 0.491 69.371 68.868 0.019 0.000 1.447 612 T HN 0.550 nan 8.240 nan 0.000 0.491 613 I N -0.079 120.342 120.570 -0.249 0.000 3.684 613 I HA 0.459 4.632 4.170 0.006 0.000 0.304 613 I C -0.735 175.073 176.117 -0.515 0.000 1.278 613 I CA 0.236 61.292 61.300 -0.407 0.000 1.272 613 I CB -0.123 37.534 38.000 -0.572 0.000 1.029 613 I HN 0.285 nan 8.210 nan 0.000 0.458 614 F N 3.069 123.033 119.950 0.024 0.000 2.531 614 F HA 0.468 4.998 4.527 0.005 0.000 0.333 614 F C -1.694 174.138 175.800 0.053 0.000 1.292 614 F CA -2.748 55.273 58.000 0.036 0.000 1.184 614 F CB 0.307 39.312 39.000 0.008 0.000 1.426 614 F HN -0.115 nan 8.300 nan 0.000 0.559 615 P HA -0.218 nan 4.420 nan 0.000 0.218 615 P C 1.652 179.077 177.300 0.207 0.000 1.149 615 P CA 1.657 64.860 63.100 0.173 0.000 0.817 615 P CB 0.067 31.852 31.700 0.142 0.000 0.785 616 H N 0.046 119.184 119.070 0.113 0.000 2.457 616 H HA -0.050 4.510 4.556 0.006 0.000 0.297 616 H C 1.970 177.345 175.328 0.078 0.000 1.092 616 H CA 0.631 56.730 56.048 0.084 0.000 1.309 616 H CB -0.123 29.685 29.762 0.076 0.000 1.382 616 H HN 0.061 nan 8.280 nan 0.000 0.535 617 I N 0.631 121.225 120.570 0.041 0.000 2.394 617 I HA -0.254 3.919 4.170 0.006 0.000 0.251 617 I C 1.919 178.042 176.117 0.010 0.000 1.136 617 I CA 0.402 61.672 61.300 -0.050 0.000 1.425 617 I CB 0.024 38.008 38.000 -0.026 0.000 1.079 617 I HN 0.333 nan 8.210 nan 0.000 0.425 618 I N -0.285 120.318 120.570 0.056 0.000 2.277 618 I HA -0.160 4.014 4.170 0.006 0.000 0.243 618 I C 2.599 178.763 176.117 0.078 0.000 1.094 618 I CA 1.159 62.493 61.300 0.058 0.000 1.393 618 I CB -1.272 36.757 38.000 0.049 0.000 1.078 618 I HN 0.098 nan 8.210 nan 0.000 0.417 619 S N 0.387 116.142 115.700 0.092 0.000 2.383 619 S HA -0.229 4.245 4.470 0.006 0.000 0.229 619 S C 2.214 176.857 174.600 0.072 0.000 1.030 619 S CA 1.583 59.838 58.200 0.091 0.000 1.002 619 S CB -0.553 62.755 63.200 0.179 0.000 0.829 619 S HN 0.553 nan 8.310 nan 0.000 0.467 620 C N 0.275 119.608 119.300 0.054 0.000 2.466 620 C HA 0.001 4.465 4.460 0.006 0.000 0.278 620 C C 2.256 177.323 174.990 0.129 0.000 1.288 620 C CA 0.358 59.402 59.018 0.042 0.000 1.722 620 C CB -1.351 26.307 27.740 -0.137 0.000 2.017 620 C HN 0.695 nan 8.230 nan 0.000 0.488 621 Y N 1.422 121.729 120.300 0.011 0.000 2.421 621 Y HA -0.058 4.496 4.550 0.007 0.000 0.292 621 Y C 2.362 178.275 175.900 0.022 0.000 1.136 621 Y CA 1.884 60.005 58.100 0.034 0.000 1.255 621 Y CB -0.021 38.422 38.460 -0.028 0.000 0.991 621 Y HN 0.337 nan 8.280 nan 0.000 0.552 622 S N -0.340 115.377 115.700 0.027 0.000 2.603 622 S HA -0.030 4.443 4.470 0.006 0.000 0.220 622 S C 1.185 175.679 174.600 -0.178 0.000 0.967 622 S CA 0.419 58.582 58.200 -0.062 0.000 0.920 622 S CB -0.106 63.072 63.200 -0.038 0.000 0.773 622 S HN 0.522 nan 8.310 nan 0.000 0.529 623 E N -0.202 119.834 120.200 -0.273 0.000 2.474 623 E HA 0.163 4.516 4.350 0.006 0.000 0.195 623 E C -0.752 175.270 176.600 -0.963 0.000 1.039 623 E CA 0.195 56.254 56.400 -0.569 0.000 0.881 623 E CB 0.420 29.718 29.700 -0.670 0.000 0.970 623 E HN 0.509 nan 8.360 nan 0.000 0.486 624 Y N -0.893 119.275 120.300 -0.220 0.000 2.665 624 Y HA 0.482 5.035 4.550 0.005 0.000 0.336 624 Y C 1.174 176.926 175.900 -0.247 0.000 1.085 624 Y CA -0.598 57.368 58.100 -0.222 0.000 1.096 624 Y CB 0.907 39.219 38.460 -0.248 0.000 1.301 624 Y HN 0.018 nan 8.280 nan 0.000 0.493 625 G N 0.973 109.767 108.800 -0.010 0.000 2.582 625 G HA2 -0.313 3.651 3.960 0.006 0.000 0.300 625 G HA3 -0.313 3.651 3.960 0.006 0.000 0.300 625 G C 0.599 175.458 174.900 -0.069 0.000 1.300 625 G CA 0.537 45.601 45.100 -0.060 0.000 0.959 625 G HN 0.582 nan 8.290 nan 0.000 0.548 626 I N 0.615 121.153 120.570 -0.055 0.000 2.546 626 I HA -0.066 4.107 4.170 0.006 0.000 0.255 626 I C 3.075 179.177 176.117 -0.026 0.000 1.163 626 I CA 1.367 62.650 61.300 -0.028 0.000 1.457 626 I CB -1.704 36.293 38.000 -0.004 0.000 1.092 626 I HN 0.286 nan 8.210 nan 0.000 0.434 627 V N 1.571 121.462 119.914 -0.039 0.000 2.358 627 V HA -0.249 3.874 4.120 0.006 0.000 0.246 627 V C 2.646 178.706 176.094 -0.057 0.000 1.047 627 V CA 1.874 64.158 62.300 -0.025 0.000 1.035 627 V CB -0.771 31.053 31.823 0.002 0.000 0.658 627 V HN 0.432 nan 8.190 nan 0.000 0.452 628 K N 0.001 120.340 120.400 -0.101 0.000 2.148 628 K HA -0.236 4.088 4.320 0.006 0.000 0.204 628 K C 2.244 178.796 176.600 -0.080 0.000 1.050 628 K CA 1.756 57.973 56.287 -0.117 0.000 0.942 628 K CB -0.076 32.318 32.500 -0.177 0.000 0.724 628 K HN 0.548 nan 8.250 nan 0.000 0.446 629 Q N 0.007 119.770 119.800 -0.060 0.000 2.079 629 Q HA -0.116 4.227 4.340 0.006 0.000 0.200 629 Q C 1.914 177.898 176.000 -0.027 0.000 0.974 629 Q CA 1.352 57.131 55.803 -0.040 0.000 0.840 629 Q CB -0.130 28.590 28.738 -0.030 0.000 0.898 629 Q HN 0.426 nan 8.270 nan 0.000 0.430 630 A N 0.781 123.590 122.820 -0.019 0.000 1.902 630 A HA -0.172 4.151 4.320 0.006 0.000 0.217 630 A C 1.970 179.549 177.584 -0.009 0.000 1.181 630 A CA 1.331 53.366 52.037 -0.003 0.000 0.623 630 A CB -0.646 18.364 19.000 0.017 0.000 0.818 630 A HN 0.469 nan 8.150 nan 0.000 0.443 631 I N -0.562 119.993 120.570 -0.025 0.000 2.202 631 I HA -0.252 3.921 4.170 0.006 0.000 0.242 631 I C 2.543 178.637 176.117 -0.038 0.000 1.091 631 I CA 1.819 63.096 61.300 -0.038 0.000 1.368 631 I CB -0.258 37.703 38.000 -0.065 0.000 1.058 631 I HN 0.364 nan 8.210 nan 0.000 0.410 632 K N 1.659 122.033 120.400 -0.042 0.000 2.147 632 K HA -0.175 4.149 4.320 0.006 0.000 0.205 632 K C 1.499 178.084 176.600 -0.024 0.000 1.049 632 K CA 1.451 57.715 56.287 -0.038 0.000 0.936 632 K CB 0.062 32.536 32.500 -0.043 0.000 0.722 632 K HN 0.244 nan 8.250 nan 0.000 0.446 633 K N -0.504 119.885 120.400 -0.018 0.000 2.437 633 K HA 0.078 4.401 4.320 0.006 0.000 0.198 633 K C 0.518 177.116 176.600 -0.004 0.000 1.024 633 K CA 0.433 56.714 56.287 -0.009 0.000 1.148 633 K CB 0.543 33.039 32.500 -0.006 0.000 0.860 633 K HN 0.435 nan 8.250 nan 0.000 0.515 634 G N 2.074 110.871 108.800 -0.006 0.000 2.168 634 G HA2 -0.301 3.663 3.960 0.006 0.000 0.257 634 G HA3 -0.301 3.663 3.960 0.006 0.000 0.257 634 G C 0.863 175.766 174.900 0.006 0.000 0.997 634 G CA 0.512 45.613 45.100 0.000 0.000 0.708 634 G HN 0.204 nan 8.290 nan 0.000 0.520 635 K N -0.678 119.726 120.400 0.006 0.000 2.314 635 K HA 0.343 4.667 4.320 0.006 0.000 0.198 635 K C 1.221 177.833 176.600 0.019 0.000 1.045 635 K CA 1.336 57.630 56.287 0.012 0.000 0.988 635 K CB 0.302 32.811 32.500 0.014 0.000 0.783 635 K HN 1.208 nan 8.250 nan 0.000 0.484 636 V N -1.951 117.977 119.914 0.023 0.000 3.114 636 V HA 0.568 4.691 4.120 0.006 0.000 0.308 636 V C -1.346 174.755 176.094 0.013 0.000 1.168 636 V CA -1.036 61.290 62.300 0.044 0.000 1.015 636 V CB 2.762 34.653 31.823 0.114 0.000 1.050 636 V HN 0.042 nan 8.190 nan 0.000 0.433 637 E N 1.047 121.251 120.200 0.005 0.000 2.293 637 E HA 0.758 5.112 4.350 0.006 0.000 0.270 637 E C -1.738 174.800 176.600 -0.104 0.000 0.879 637 E CA -0.865 55.475 56.400 -0.100 0.000 0.756 637 E CB 2.859 32.498 29.700 -0.101 0.000 1.208 637 E HN 0.653 nan 8.360 nan 0.000 0.428 638 V N 3.039 122.808 119.914 -0.242 0.000 2.443 638 V HA 0.309 4.433 4.120 0.006 0.000 0.293 638 V C -1.446 174.466 176.094 -0.303 0.000 1.021 638 V CA -0.745 61.462 62.300 -0.155 0.000 0.848 638 V CB 0.639 32.411 31.823 -0.085 0.000 0.998 638 V HN 0.609 nan 8.190 nan 0.000 0.424 639 Y N 6.217 126.412 120.300 -0.175 0.000 2.402 639 Y HA 0.454 5.007 4.550 0.005 0.000 0.332 639 Y C -2.274 173.656 175.900 0.049 0.000 0.960 639 Y CA -2.829 55.231 58.100 -0.066 0.000 1.228 639 Y CB 1.917 40.317 38.460 -0.100 0.000 1.120 639 Y HN 0.454 nan 8.280 nan 0.000 0.491 640 P HA 0.138 nan 4.420 nan 0.000 0.281 640 P C -0.522 176.902 177.300 0.207 0.000 1.286 640 P CA 0.079 63.279 63.100 0.167 0.000 0.772 640 P CB 0.713 32.489 31.700 0.126 0.000 0.862 641 I N 3.090 123.784 120.570 0.207 0.000 2.321 641 I HA 0.191 4.364 4.170 0.006 0.000 0.291 641 I C 0.622 176.838 176.117 0.164 0.000 0.998 641 I CA -0.492 60.933 61.300 0.209 0.000 1.227 641 I CB 0.945 39.057 38.000 0.186 0.000 1.368 641 I HN 0.254 nan 8.210 nan 0.000 0.466 642 D N 6.483 126.986 120.400 0.171 0.000 2.338 642 D HA 0.094 4.738 4.640 0.006 0.000 0.255 642 D C 1.138 177.548 176.300 0.184 0.000 1.237 642 D CA -0.005 54.070 54.000 0.124 0.000 0.883 642 D CB 1.045 41.892 40.800 0.078 0.000 1.087 642 D HN 0.458 nan 8.370 nan 0.000 0.485 643 L N 3.759 125.051 121.223 0.115 0.000 2.127 643 L HA -0.183 4.160 4.340 0.006 0.000 0.211 643 L C 2.205 179.163 176.870 0.147 0.000 1.089 643 L CA 1.069 55.990 54.840 0.136 0.000 0.757 643 L CB 0.014 42.094 42.059 0.036 0.000 0.899 643 L HN 0.418 nan 8.230 nan 0.000 0.434 644 R N -0.457 120.081 120.500 0.064 0.000 2.189 644 R HA -0.104 4.239 4.340 0.006 0.000 0.223 644 R C 1.657 177.953 176.300 -0.007 0.000 1.092 644 R CA 0.697 56.812 56.100 0.026 0.000 0.989 644 R CB -0.051 30.245 30.300 -0.006 0.000 0.876 644 R HN 0.373 nan 8.270 nan 0.000 0.457 645 E N -0.159 120.013 120.200 -0.047 0.000 2.511 645 E HA -0.080 4.274 4.350 0.006 0.000 0.196 645 E C 0.217 176.501 176.600 -0.526 0.000 1.066 645 E CA 0.716 56.951 56.400 -0.275 0.000 0.871 645 E CB 0.205 29.677 29.700 -0.380 0.000 0.863 645 E HN 0.364 nan 8.360 nan 0.000 0.520 646 F N 0.301 120.229 119.950 -0.036 0.000 2.698 646 F HA 0.359 4.890 4.527 0.007 0.000 0.304 646 F C 0.506 176.307 175.800 0.001 0.000 1.108 646 F CA -0.427 57.562 58.000 -0.018 0.000 1.263 646 F CB 0.956 39.948 39.000 -0.013 0.000 1.013 646 F HN -0.190 nan 8.300 nan 0.000 0.532 647 A N -0.086 122.787 122.820 0.088 0.000 2.393 647 A HA 0.750 5.073 4.320 0.006 0.000 0.306 647 A C -2.293 175.304 177.584 0.022 0.000 1.050 647 A CA -1.643 50.434 52.037 0.067 0.000 0.724 647 A CB 0.872 19.910 19.000 0.064 0.000 1.248 647 A HN -0.054 nan 8.150 nan 0.000 0.424 648 P HA -0.082 nan 4.420 nan 0.000 0.283 648 P C 0.071 177.374 177.300 0.003 0.000 1.388 648 P CA -0.081 63.024 63.100 0.009 0.000 0.977 648 P CB 0.332 32.040 31.700 0.013 0.000 1.287 649 K N 0.912 121.312 120.400 -0.000 0.000 3.119 649 K HA -0.083 4.241 4.320 0.006 0.000 0.225 649 K C 1.284 177.884 176.600 -0.001 0.000 0.754 649 K CA 1.213 57.498 56.287 -0.003 0.000 1.061 649 K CB -2.035 30.463 32.500 -0.004 0.000 0.948 649 K HN 0.686 nan 8.250 nan 0.000 0.306 650 G N 0.946 109.746 108.800 0.001 0.000 2.271 650 G HA2 -0.385 3.578 3.960 0.006 0.000 0.277 650 G HA3 -0.385 3.578 3.960 0.006 0.000 0.277 650 G C 0.355 175.259 174.900 0.007 0.000 1.004 650 G CA 0.758 45.860 45.100 0.004 0.000 0.679 650 G HN 0.644 nan 8.290 nan 0.000 0.540 651 Q N 0.273 120.074 119.800 0.003 0.000 2.364 651 Q HA 0.282 4.626 4.340 0.006 0.000 0.263 651 Q C 1.609 177.615 176.000 0.012 0.000 1.276 651 Q CA 0.502 56.304 55.803 -0.003 0.000 0.923 651 Q CB 0.182 28.915 28.738 -0.009 0.000 1.477 651 Q HN 0.803 nan 8.270 nan 0.000 0.484 652 V N -0.012 119.914 119.914 0.020 0.000 3.578 652 V HA 0.189 4.312 4.120 0.006 0.000 0.290 652 V C -0.070 176.053 176.094 0.048 0.000 1.376 652 V CA 0.095 62.419 62.300 0.040 0.000 1.083 652 V CB 0.171 32.020 31.823 0.043 0.000 0.911 652 V HN 0.590 nan 8.190 nan 0.000 0.433 653 D N -1.299 119.111 120.400 0.016 0.000 2.596 653 D HA 0.580 5.223 4.640 0.006 0.000 0.234 653 D C -1.526 174.734 176.300 -0.067 0.000 1.181 653 D CA -0.152 53.841 54.000 -0.011 0.000 0.856 653 D CB 2.911 43.670 40.800 -0.067 0.000 1.498 653 D HN 0.084 nan 8.370 nan 0.000 0.446 654 D N -0.483 119.868 120.400 -0.082 0.000 2.626 654 D HA 0.295 4.939 4.640 0.006 0.000 0.278 654 D C -0.816 175.408 176.300 -0.127 0.000 1.211 654 D CA -0.565 53.373 54.000 -0.104 0.000 0.903 654 D CB 2.568 43.313 40.800 -0.092 0.000 1.408 654 D HN 0.152 nan 8.370 nan 0.000 0.454 655 V N 3.085 122.914 119.914 -0.141 0.000 2.585 655 V HA 0.231 4.354 4.120 0.006 0.000 0.296 655 V C -1.453 174.524 176.094 -0.194 0.000 1.035 655 V CA -0.625 61.589 62.300 -0.144 0.000 1.084 655 V CB 0.535 32.280 31.823 -0.130 0.000 0.953 655 V HN 0.447 nan 8.190 nan 0.000 0.483 656 P HA 0.247 nan 4.420 nan 0.000 0.279 656 P C -0.819 176.377 177.300 -0.174 0.000 1.282 656 P CA -0.382 62.641 63.100 -0.129 0.000 0.788 656 P CB 0.770 32.461 31.700 -0.014 0.000 1.139 657 Y N -1.946 118.358 120.300 0.007 0.000 2.408 657 Y HA 0.398 4.951 4.550 0.005 0.000 0.324 657 Y C 1.988 177.889 175.900 0.002 0.000 1.302 657 Y CA 0.692 58.794 58.100 0.004 0.000 1.384 657 Y CB 0.164 38.627 38.460 0.004 0.000 1.367 657 Y HN 0.702 nan 8.280 nan 0.000 0.525 658 G N 0.071 109.003 108.800 0.220 0.000 2.187 658 G HA2 -0.113 3.850 3.960 0.006 0.000 0.261 658 G HA3 -0.113 3.850 3.960 0.006 0.000 0.261 658 G C 0.548 175.488 174.900 0.067 0.000 1.000 658 G CA 0.575 45.740 45.100 0.109 0.000 0.718 658 G HN 1.713 nan 8.290 nan 0.000 0.519 659 G N -1.432 107.403 108.800 0.059 0.000 2.434 659 G HA2 0.136 4.099 3.960 0.006 0.000 0.224 659 G HA3 0.136 4.099 3.960 0.006 0.000 0.224 659 G C -0.299 174.613 174.900 0.019 0.000 0.807 659 G CA 0.338 45.454 45.100 0.027 0.000 1.113 659 G HN 1.234 nan 8.290 nan 0.000 0.327 660 L N 4.445 125.674 121.223 0.010 0.000 2.388 660 L HA 0.588 4.931 4.340 0.006 0.000 0.264 660 L C -1.688 175.183 176.870 0.001 0.000 0.998 660 L CA -2.111 52.735 54.840 0.010 0.000 0.817 660 L CB 1.847 43.917 42.059 0.019 0.000 1.338 660 L HN 0.385 nan 8.230 nan 0.000 0.414 661 P HA 0.306 nan 4.420 nan 0.000 0.237 661 P C 0.059 177.363 177.300 0.007 0.000 1.788 661 P CA 0.290 63.392 63.100 0.004 0.000 1.061 661 P CB 0.418 32.125 31.700 0.011 0.000 1.967 662 G N 1.499 110.292 108.800 -0.012 0.000 2.404 662 G HA2 0.403 4.366 3.960 0.006 0.000 0.253 662 G HA3 0.403 4.366 3.960 0.006 0.000 0.253 662 G C -1.439 173.417 174.900 -0.074 0.000 1.253 662 G CA -0.641 44.444 45.100 -0.026 0.000 0.917 662 G HN 0.412 nan 8.290 nan 0.000 0.480 663 M N -0.775 118.755 119.600 -0.117 0.000 2.550 663 M HA 0.872 5.355 4.480 0.006 0.000 0.292 663 M C -1.444 174.822 176.300 -0.057 0.000 1.221 663 M CA -1.055 54.140 55.300 -0.175 0.000 0.873 663 M CB 2.156 34.528 32.600 -0.381 0.000 1.727 663 M HN 0.515 nan 8.290 nan 0.000 0.459 664 V N 2.202 122.106 119.914 -0.017 0.000 2.864 664 V HA 0.517 4.640 4.120 0.006 0.000 0.314 664 V C -0.153 175.995 176.094 0.090 0.000 1.073 664 V CA -0.921 61.428 62.300 0.083 0.000 0.956 664 V CB 2.422 34.285 31.823 0.067 0.000 1.023 664 V HN 0.797 nan 8.190 nan 0.000 0.435 665 L N 3.453 124.754 121.223 0.131 0.000 2.410 665 L HA 0.323 4.666 4.340 0.006 0.000 0.273 665 L C 0.544 177.454 176.870 0.068 0.000 1.152 665 L CA -0.202 54.699 54.840 0.102 0.000 0.855 665 L CB 0.276 42.380 42.059 0.076 0.000 1.129 665 L HN 0.604 nan 8.230 nan 0.000 0.463 666 K N 4.002 124.437 120.400 0.058 0.000 2.219 666 K HA 0.116 4.439 4.320 0.006 0.000 0.258 666 K C -1.614 175.037 176.600 0.084 0.000 1.008 666 K CA -1.360 54.963 56.287 0.061 0.000 0.928 666 K CB 0.452 32.982 32.500 0.050 0.000 0.983 666 K HN 0.292 nan 8.250 nan 0.000 0.484 667 P HA -0.133 nan 4.420 nan 0.000 0.215 667 P C 0.389 177.830 177.300 0.234 0.000 1.157 667 P CA 1.195 64.410 63.100 0.191 0.000 0.859 667 P CB 0.255 32.059 31.700 0.173 0.000 0.786 668 E N 0.021 120.310 120.200 0.148 0.000 2.033 668 E HA -0.184 4.170 4.350 0.006 0.000 0.199 668 E C -0.508 176.188 176.600 0.160 0.000 1.011 668 E CA 2.028 58.512 56.400 0.141 0.000 0.815 668 E CB -2.394 27.360 29.700 0.090 0.000 0.755 668 E HN 0.388 nan 8.360 nan 0.000 0.451 669 P HA -0.116 nan 4.420 nan 0.000 0.217 669 P C 1.112 178.443 177.300 0.053 0.000 1.150 669 P CA 1.103 64.284 63.100 0.135 0.000 0.832 669 P CB 0.037 31.812 31.700 0.125 0.000 0.787 670 I N -2.647 117.943 120.570 0.035 0.000 2.252 670 I HA -0.260 3.913 4.170 0.006 0.000 0.245 670 I C 2.187 178.262 176.117 -0.070 0.000 1.102 670 I CA 1.545 62.813 61.300 -0.054 0.000 1.385 670 I CB -0.645 37.301 38.000 -0.089 0.000 1.064 670 I HN -0.080 nan 8.210 nan 0.000 0.414 671 Y N 0.913 121.204 120.300 -0.015 0.000 2.242 671 Y HA -0.230 4.323 4.550 0.005 0.000 0.291 671 Y C 2.588 178.518 175.900 0.051 0.000 1.137 671 Y CA 1.439 59.550 58.100 0.019 0.000 1.181 671 Y CB -0.115 38.350 38.460 0.009 0.000 0.989 671 Y HN 0.093 nan 8.280 nan 0.000 0.527 672 E N -0.166 120.133 120.200 0.164 0.000 2.047 672 E HA -0.150 4.203 4.350 0.006 0.000 0.191 672 E C 2.314 178.817 176.600 -0.161 0.000 0.987 672 E CA 1.248 57.713 56.400 0.107 0.000 0.799 672 E CB -0.393 29.432 29.700 0.209 0.000 0.752 672 E HN 0.358 nan 8.360 nan 0.000 0.449 673 A N -0.405 122.096 122.820 -0.532 0.000 1.930 673 A HA -0.192 4.131 4.320 0.006 0.000 0.217 673 A C 2.171 179.580 177.584 -0.292 0.000 1.175 673 A CA 1.539 53.012 52.037 -0.940 0.000 0.627 673 A CB -0.948 17.545 19.000 -0.845 0.000 0.815 673 A HN 0.498 nan 8.150 nan 0.000 0.443 674 Y N 1.247 121.400 120.300 -0.245 0.000 2.097 674 Y HA -0.293 4.261 4.550 0.007 0.000 0.282 674 Y C 1.997 177.836 175.900 -0.101 0.000 1.152 674 Y CA 2.232 60.228 58.100 -0.173 0.000 1.136 674 Y CB -0.199 38.141 38.460 -0.200 0.000 0.975 674 Y HN 0.354 nan 8.280 nan 0.000 0.498 675 D N -0.579 119.818 120.400 -0.004 0.000 2.116 675 D HA -0.278 4.365 4.640 0.006 0.000 0.193 675 D C 1.939 178.182 176.300 -0.095 0.000 0.998 675 D CA 1.942 55.911 54.000 -0.051 0.000 0.836 675 D CB -1.037 39.818 40.800 0.092 0.000 0.951 675 D HN 0.575 nan 8.370 nan 0.000 0.449 676 Y N 1.372 121.594 120.300 -0.131 0.000 2.207 676 Y HA -0.245 4.308 4.550 0.005 0.000 0.287 676 Y C 2.125 177.949 175.900 -0.127 0.000 1.156 676 Y CA 1.260 59.323 58.100 -0.061 0.000 1.182 676 Y CB -0.177 38.316 38.460 0.055 0.000 0.979 676 Y HN -0.173 nan 8.280 nan 0.000 0.521 677 V N -1.189 118.635 119.914 -0.151 0.000 2.407 677 V HA -0.238 3.886 4.120 0.006 0.000 0.245 677 V C 2.309 178.162 176.094 -0.402 0.000 1.041 677 V CA 1.516 63.631 62.300 -0.309 0.000 1.040 677 V CB -0.578 30.950 31.823 -0.491 0.000 0.671 677 V HN 0.322 nan 8.190 nan 0.000 0.455 678 V N 0.067 119.699 119.914 -0.469 0.000 2.490 678 V HA -0.246 3.878 4.120 0.006 0.000 0.250 678 V C 2.389 178.306 176.094 -0.295 0.000 1.061 678 V CA 1.972 64.025 62.300 -0.410 0.000 1.064 678 V CB -0.557 30.977 31.823 -0.480 0.000 0.670 678 V HN 0.637 nan 8.190 nan 0.000 0.461 679 E N -0.112 119.905 120.200 -0.304 0.000 2.051 679 E HA -0.106 4.247 4.350 0.006 0.000 0.189 679 E C 1.920 178.297 176.600 -0.372 0.000 0.979 679 E CA 1.014 57.248 56.400 -0.278 0.000 0.803 679 E CB -0.159 29.396 29.700 -0.242 0.000 0.761 679 E HN 0.624 nan 8.360 nan 0.000 0.451 680 N N -0.525 117.830 118.700 -0.574 0.000 2.416 680 N HA -0.009 4.735 4.740 0.006 0.000 0.177 680 N C -0.049 174.841 175.510 -1.033 0.000 1.036 680 N CA 0.735 53.279 53.050 -0.845 0.000 0.901 680 N CB 0.461 38.228 38.487 -1.200 0.000 0.976 680 N HN 0.075 nan 8.380 nan 0.000 0.444 681 Y N -0.624 119.476 120.300 -0.334 0.000 2.805 681 Y HA 0.515 5.068 4.550 0.006 0.000 0.323 681 Y C 1.025 176.778 175.900 -0.244 0.000 1.279 681 Y CA -1.233 56.721 58.100 -0.244 0.000 1.103 681 Y CB 0.034 38.317 38.460 -0.295 0.000 1.324 681 Y HN -0.239 nan 8.280 nan 0.000 0.498 682 G N -0.009 108.794 108.800 0.005 0.000 2.611 682 G HA2 0.194 4.158 3.960 0.006 0.000 0.273 682 G HA3 0.194 4.158 3.960 0.006 0.000 0.273 682 G C -0.842 173.981 174.900 -0.128 0.000 1.305 682 G CA -0.747 44.318 45.100 -0.058 0.000 1.010 682 G HN 0.530 nan 8.290 nan 0.000 0.509 683 K N 1.220 121.558 120.400 -0.103 0.000 2.412 683 K HA 0.173 4.496 4.320 0.006 0.000 0.284 683 K C -2.037 174.528 176.600 -0.059 0.000 1.046 683 K CA -0.969 55.246 56.287 -0.119 0.000 0.999 683 K CB 0.589 33.064 32.500 -0.042 0.000 0.941 683 K HN 0.171 nan 8.250 nan 0.000 0.474 684 P HA 0.098 nan 4.420 nan 0.000 0.282 684 P C -1.037 176.344 177.300 0.136 0.000 1.259 684 P CA -0.574 62.545 63.100 0.032 0.000 0.826 684 P CB 0.552 32.231 31.700 -0.035 0.000 1.064 685 F N 2.427 122.400 119.950 0.038 0.000 2.471 685 F HA 0.205 4.734 4.527 0.003 0.000 0.365 685 F C -0.335 175.503 175.800 0.063 0.000 1.095 685 F CA -0.207 57.818 58.000 0.042 0.000 1.174 685 F CB 0.337 39.347 39.000 0.017 0.000 1.105 685 F HN -0.042 nan 8.300 nan 0.000 0.535 686 V N 8.291 127.994 119.914 -0.352 0.000 2.408 686 V HA 0.207 4.331 4.120 0.006 0.000 0.267 686 V C -0.270 175.642 176.094 -0.305 0.000 1.047 686 V CA -0.507 61.662 62.300 -0.217 0.000 0.937 686 V CB 0.833 32.560 31.823 -0.161 0.000 0.999 686 V HN 0.609 nan 8.190 nan 0.000 0.472 687 L N 6.719 127.891 121.223 -0.083 0.000 2.334 687 L HA 0.707 5.051 4.340 0.006 0.000 0.276 687 L C -0.705 176.146 176.870 -0.031 0.000 1.014 687 L CA -0.355 54.471 54.840 -0.024 0.000 0.815 687 L CB 1.641 43.781 42.059 0.136 0.000 1.268 687 L HN 0.624 nan 8.230 nan 0.000 0.428 688 I N 3.015 123.554 120.570 -0.052 0.000 2.466 688 I HA 0.488 4.661 4.170 0.006 0.000 0.289 688 I C -0.759 175.302 176.117 -0.094 0.000 1.026 688 I CA -0.180 61.074 61.300 -0.077 0.000 1.078 688 I CB 1.969 39.911 38.000 -0.097 0.000 1.249 688 I HN 0.817 nan 8.210 nan 0.000 0.429 689 T N 3.449 117.928 114.554 -0.125 0.000 2.821 689 T HA 0.490 4.843 4.350 0.006 0.000 0.307 689 T C -0.290 174.233 174.700 -0.294 0.000 1.034 689 T CA -0.813 61.180 62.100 -0.178 0.000 0.953 689 T CB 1.019 69.801 68.868 -0.143 0.000 0.968 689 T HN 0.461 nan 8.240 nan 0.000 0.462 690 E N 3.561 123.492 120.200 -0.448 0.000 2.314 690 E HA 0.224 4.577 4.350 0.006 0.000 0.262 690 E C -1.718 174.347 176.600 -0.892 0.000 1.093 690 E CA -2.404 53.513 56.400 -0.805 0.000 0.908 690 E CB 1.023 29.979 29.700 -1.240 0.000 1.091 690 E HN 0.314 nan 8.360 nan 0.000 0.425 691 P HA -0.143 nan 4.420 nan 0.000 0.220 691 P C 0.555 177.618 177.300 -0.395 0.000 1.144 691 P CA 1.420 64.195 63.100 -0.541 0.000 0.800 691 P CB -0.042 31.467 31.700 -0.319 0.000 0.772 692 W N -2.413 118.807 121.300 -0.135 0.000 2.991 692 W HA 0.590 5.252 4.660 0.003 0.000 0.391 692 W C 0.168 176.575 176.519 -0.187 0.000 1.054 692 W CA -0.528 56.713 57.345 -0.174 0.000 1.856 692 W CB -0.649 28.747 29.460 -0.107 0.000 1.132 692 W HN -0.230 nan 8.180 nan 0.000 0.601 693 G N 2.832 111.417 108.800 -0.358 0.000 2.522 693 G HA2 0.507 4.470 3.960 0.006 0.000 0.318 693 G HA3 0.507 4.470 3.960 0.006 0.000 0.318 693 G C -0.520 174.276 174.900 -0.173 0.000 1.192 693 G CA -0.501 44.502 45.100 -0.162 0.000 0.988 693 G HN 0.174 nan 8.290 nan 0.000 0.480 694 E N 2.353 122.482 120.200 -0.119 0.000 3.428 694 E HA 0.131 4.484 4.350 0.006 0.000 0.286 694 E C -0.922 175.686 176.600 0.014 0.000 1.204 694 E CA -0.635 55.721 56.400 -0.074 0.000 1.015 694 E CB 0.709 30.336 29.700 -0.121 0.000 1.370 694 E HN 0.481 nan 8.360 nan 0.000 0.391 695 K N 3.116 123.528 120.400 0.021 0.000 2.920 695 K HA 0.261 4.584 4.320 0.006 0.000 0.175 695 K C -0.265 176.356 176.600 0.036 0.000 1.099 695 K CA -0.327 55.986 56.287 0.043 0.000 0.939 695 K CB 0.185 32.715 32.500 0.050 0.000 1.148 695 K HN 0.455 nan 8.250 nan 0.000 0.613 696 L N -0.175 121.067 121.223 0.032 0.000 2.472 696 L HA 0.626 4.969 4.340 0.006 0.000 0.256 696 L C -0.156 176.731 176.870 0.029 0.000 1.111 696 L CA -1.041 53.818 54.840 0.031 0.000 0.800 696 L CB 0.621 42.698 42.059 0.029 0.000 1.286 696 L HN 0.300 nan 8.230 nan 0.000 0.479 697 N N -1.373 117.343 118.700 0.027 0.000 2.732 697 N HA 0.126 4.870 4.740 0.006 0.000 0.259 697 N C -0.069 175.453 175.510 0.020 0.000 1.402 697 N CA -0.757 52.306 53.050 0.022 0.000 0.829 697 N CB 1.301 39.801 38.487 0.022 0.000 1.495 697 N HN 0.555 nan 8.380 nan 0.000 0.511 698 Q N 0.588 120.397 119.800 0.015 0.000 2.248 698 Q HA -0.159 4.184 4.340 0.006 0.000 0.208 698 Q C 1.596 177.605 176.000 0.015 0.000 0.984 698 Q CA 1.428 57.239 55.803 0.014 0.000 0.875 698 Q CB -0.189 28.555 28.738 0.011 0.000 0.910 698 Q HN 0.674 nan 8.270 nan 0.000 0.433 699 K N 0.503 120.912 120.400 0.016 0.000 1.991 699 K HA -0.161 4.163 4.320 0.006 0.000 0.212 699 K C 2.160 178.768 176.600 0.013 0.000 1.049 699 K CA 1.177 57.472 56.287 0.014 0.000 0.932 699 K CB -0.223 32.287 32.500 0.017 0.000 0.717 699 K HN 0.183 nan 8.250 nan 0.000 0.441 700 L N 0.853 122.089 121.223 0.022 0.000 2.046 700 L HA -0.196 4.147 4.340 0.006 0.000 0.208 700 L C 2.532 179.415 176.870 0.022 0.000 1.077 700 L CA 0.913 55.768 54.840 0.026 0.000 0.747 700 L CB -0.409 41.677 42.059 0.045 0.000 0.896 700 L HN 0.065 nan 8.230 nan 0.000 0.432 701 V N 0.212 120.144 119.914 0.029 0.000 2.255 701 V HA -0.325 3.799 4.120 0.006 0.000 0.247 701 V C 2.286 178.393 176.094 0.022 0.000 1.051 701 V CA 2.059 64.381 62.300 0.036 0.000 1.018 701 V CB -0.724 31.119 31.823 0.033 0.000 0.641 701 V HN 0.515 nan 8.190 nan 0.000 0.445 702 N N 0.050 118.756 118.700 0.010 0.000 2.069 702 N HA -0.199 4.544 4.740 0.006 0.000 0.191 702 N C 1.831 177.328 175.510 -0.022 0.000 1.031 702 N CA 1.752 54.801 53.050 -0.001 0.000 0.852 702 N CB -0.326 38.161 38.487 0.000 0.000 1.018 702 N HN 0.623 nan 8.380 nan 0.000 0.423 703 E N 0.891 121.072 120.200 -0.031 0.000 2.070 703 E HA -0.157 4.196 4.350 0.006 0.000 0.197 703 E C 2.164 178.691 176.600 -0.122 0.000 1.004 703 E CA 0.899 57.258 56.400 -0.070 0.000 0.805 703 E CB -0.209 29.451 29.700 -0.066 0.000 0.744 703 E HN 0.319 nan 8.360 nan 0.000 0.451 704 L N 0.979 122.142 121.223 -0.100 0.000 2.141 704 L HA -0.139 4.204 4.340 0.006 0.000 0.209 704 L C 2.673 179.481 176.870 -0.104 0.000 1.094 704 L CA 1.134 55.894 54.840 -0.133 0.000 0.763 704 L CB -0.491 41.559 42.059 -0.015 0.000 0.908 704 L HN 0.163 nan 8.230 nan 0.000 0.437 705 S N -0.390 115.284 115.700 -0.043 0.000 2.442 705 S HA -0.196 4.277 4.470 0.006 0.000 0.236 705 S C 1.796 176.361 174.600 -0.058 0.000 1.007 705 S CA 0.939 59.123 58.200 -0.027 0.000 0.965 705 S CB -0.322 62.880 63.200 0.003 0.000 0.773 705 S HN 0.404 nan 8.310 nan 0.000 0.504 706 K N 0.801 121.154 120.400 -0.078 0.000 2.444 706 K HA 0.202 4.526 4.320 0.006 0.000 0.193 706 K C 0.579 177.118 176.600 -0.103 0.000 1.024 706 K CA 0.198 56.439 56.287 -0.076 0.000 1.077 706 K CB 0.180 32.640 32.500 -0.067 0.000 0.833 706 K HN 0.416 nan 8.250 nan 0.000 0.517 707 K N 0.259 120.571 120.400 -0.147 0.000 2.179 707 K HA 0.112 4.435 4.320 0.006 0.000 0.238 707 K C 0.613 177.138 176.600 -0.125 0.000 1.033 707 K CA -0.098 56.093 56.287 -0.160 0.000 0.926 707 K CB 0.766 33.117 32.500 -0.247 0.000 1.151 707 K HN -0.049 nan 8.250 nan 0.000 0.492 708 E N 0.140 120.285 120.200 -0.092 0.000 2.391 708 E HA 0.085 4.439 4.350 0.006 0.000 0.206 708 E C -0.302 176.267 176.600 -0.052 0.000 0.851 708 E CA 0.231 56.594 56.400 -0.062 0.000 1.059 708 E CB 0.876 30.566 29.700 -0.017 0.000 1.065 708 E HN 0.215 nan 8.360 nan 0.000 0.512 709 R N 0.827 121.318 120.500 -0.015 0.000 2.515 709 R HA 0.495 4.838 4.340 0.006 0.000 0.291 709 R C -1.323 175.043 176.300 0.109 0.000 1.046 709 R CA -0.233 55.917 56.100 0.084 0.000 0.914 709 R CB 1.781 32.177 30.300 0.160 0.000 1.191 709 R HN -0.064 nan 8.270 nan 0.000 0.435 710 I N 3.501 124.126 120.570 0.092 0.000 2.466 710 I HA 0.386 4.560 4.170 0.006 0.000 0.289 710 I C -0.578 175.750 176.117 0.352 0.000 1.026 710 I CA -0.692 60.702 61.300 0.158 0.000 1.078 710 I CB 2.212 40.163 38.000 -0.081 0.000 1.249 710 I HN 0.458 nan 8.210 nan 0.000 0.429 711 M N 7.611 127.391 119.600 0.300 0.000 2.149 711 M HA 0.567 5.050 4.480 0.006 0.000 0.342 711 M C -1.514 174.907 176.300 0.202 0.000 1.068 711 M CA -0.325 55.136 55.300 0.269 0.000 0.991 711 M CB 1.095 33.788 32.600 0.156 0.000 1.596 711 M HN 0.466 nan 8.290 nan 0.000 0.439 712 I N 6.636 127.327 120.570 0.202 0.000 2.355 712 I HA 0.351 4.524 4.170 0.006 0.000 0.288 712 I C -0.679 175.470 176.117 0.054 0.000 0.999 712 I CA -0.541 60.831 61.300 0.121 0.000 1.163 712 I CB 1.287 39.359 38.000 0.121 0.000 1.316 712 I HN 0.681 nan 8.210 nan 0.000 0.454 713 I N 5.582 126.152 120.570 0.000 0.000 2.342 713 I HA 0.198 4.372 4.170 0.006 0.000 0.291 713 I C -0.230 175.847 176.117 -0.066 0.000 1.010 713 I CA -0.338 60.940 61.300 -0.038 0.000 1.308 713 I CB 1.044 39.000 38.000 -0.073 0.000 1.400 713 I HN 0.559 nan 8.210 nan 0.000 0.488 714 C N 6.192 125.450 119.300 -0.070 0.000 2.256 714 C HA 0.440 4.903 4.460 0.006 0.000 0.333 714 C C 1.192 176.098 174.990 -0.140 0.000 1.183 714 C CA -0.783 58.175 59.018 -0.101 0.000 1.692 714 C CB -0.653 27.045 27.740 -0.071 0.000 2.274 714 C HN 0.930 nan 8.230 nan 0.000 0.509 715 G N 3.407 112.090 108.800 -0.194 0.000 2.636 715 G HA2 0.525 4.488 3.960 0.006 0.000 0.246 715 G HA3 0.525 4.488 3.960 0.006 0.000 0.246 715 G C -0.181 174.567 174.900 -0.254 0.000 1.216 715 G CA -0.158 44.803 45.100 -0.232 0.000 0.854 715 G HN 0.737 nan 8.290 nan 0.000 0.572 716 R N -0.906 119.444 120.500 -0.250 0.000 2.733 716 R HA 0.330 4.673 4.340 0.006 0.000 0.272 716 R C -0.311 175.858 176.300 -0.218 0.000 1.029 716 R CA -0.655 55.220 56.100 -0.374 0.000 0.888 716 R CB 0.807 30.720 30.300 -0.646 0.000 1.251 716 R HN 0.720 nan 8.270 nan 0.000 0.464 717 Y N 0.177 120.484 120.300 0.012 0.000 2.551 717 Y HA -0.405 4.148 4.550 0.005 0.000 0.401 717 Y C 1.583 177.548 175.900 0.108 0.000 1.055 717 Y CA 1.091 59.221 58.100 0.050 0.000 2.199 717 Y CB -0.790 37.690 38.460 0.034 0.000 1.075 717 Y HN 0.566 nan 8.280 nan 0.000 0.690 718 E N 2.569 122.967 120.200 0.330 0.000 2.533 718 E HA 0.282 4.635 4.350 0.006 0.000 0.201 718 E C 0.946 177.757 176.600 0.351 0.000 1.097 718 E CA 1.095 57.667 56.400 0.287 0.000 0.887 718 E CB -0.610 29.196 29.700 0.176 0.000 0.855 718 E HN 0.801 nan 8.360 nan 0.000 0.540 719 G N -0.843 108.120 108.800 0.272 0.000 2.434 719 G HA2 -0.147 3.816 3.960 0.006 0.000 0.671 719 G HA3 -0.147 3.816 3.960 0.006 0.000 0.671 719 G C -0.912 174.062 174.900 0.123 0.000 1.280 719 G CA -0.506 44.718 45.100 0.207 0.000 0.975 719 G HN 0.039 nan 8.290 nan 0.000 0.510 720 V N 1.219 121.182 119.914 0.081 0.000 2.532 720 V HA 0.425 4.548 4.120 0.006 0.000 0.295 720 V C 0.739 176.879 176.094 0.076 0.000 1.041 720 V CA -0.399 61.933 62.300 0.054 0.000 0.926 720 V CB 1.721 33.541 31.823 -0.005 0.000 0.992 720 V HN 0.863 nan 8.190 nan 0.000 0.457 721 D N 3.302 123.747 120.400 0.076 0.000 2.586 721 D HA -0.085 4.558 4.640 0.006 0.000 0.234 721 D C 1.042 177.387 176.300 0.074 0.000 1.132 721 D CA 0.135 54.187 54.000 0.086 0.000 0.860 721 D CB 0.952 41.809 40.800 0.095 0.000 1.159 721 D HN 0.561 nan 8.370 nan 0.000 0.490 722 E N 3.829 124.074 120.200 0.074 0.000 2.209 722 E HA -0.195 4.158 4.350 0.006 0.000 0.196 722 E C 1.883 178.516 176.600 0.054 0.000 0.993 722 E CA 0.762 57.196 56.400 0.056 0.000 0.819 722 E CB 0.034 29.764 29.700 0.051 0.000 0.745 722 E HN 0.562 nan 8.360 nan 0.000 0.477 723 R N 0.062 120.611 120.500 0.081 0.000 2.200 723 R HA -0.098 4.246 4.340 0.006 0.000 0.234 723 R C 2.304 178.714 176.300 0.183 0.000 1.127 723 R CA 0.778 56.948 56.100 0.116 0.000 0.989 723 R CB -0.209 30.163 30.300 0.119 0.000 0.869 723 R HN 0.021 nan 8.270 nan 0.000 0.459 724 V N 1.182 121.155 119.914 0.099 0.000 2.626 724 V HA -0.189 3.934 4.120 0.006 0.000 0.252 724 V C 1.967 177.966 176.094 -0.159 0.000 1.067 724 V CA 1.401 63.643 62.300 -0.096 0.000 1.081 724 V CB -0.314 31.428 31.823 -0.134 0.000 0.686 724 V HN 0.183 nan 8.190 nan 0.000 0.468 725 K N 0.228 120.587 120.400 -0.068 0.000 2.360 725 K HA -0.137 4.187 4.320 0.006 0.000 0.201 725 K C 1.970 178.514 176.600 -0.093 0.000 1.046 725 K CA 0.769 57.009 56.287 -0.079 0.000 0.940 725 K CB -0.301 32.181 32.500 -0.030 0.000 0.748 725 K HN 0.356 nan 8.250 nan 0.000 0.465 726 K N 0.889 121.253 120.400 -0.060 0.000 2.280 726 K HA -0.072 4.252 4.320 0.006 0.000 0.202 726 K C 1.904 178.428 176.600 -0.126 0.000 1.047 726 K CA 0.865 57.125 56.287 -0.045 0.000 0.942 726 K CB -0.159 32.367 32.500 0.044 0.000 0.739 726 K HN 0.450 nan 8.250 nan 0.000 0.457 727 I N -2.600 117.807 120.570 -0.272 0.000 3.974 727 I HA 0.173 4.346 4.170 0.006 0.000 0.334 727 I C -0.114 175.781 176.117 -0.369 0.000 1.437 727 I CA -0.420 60.620 61.300 -0.433 0.000 1.113 727 I CB 0.556 37.977 38.000 -0.966 0.000 1.063 727 I HN -0.381 nan 8.210 nan 0.000 0.400 728 V N 2.544 122.299 119.914 -0.265 0.000 2.465 728 V HA 0.191 4.314 4.120 0.006 0.000 0.279 728 V C 0.607 176.561 176.094 -0.234 0.000 1.045 728 V CA 0.042 62.201 62.300 -0.235 0.000 0.938 728 V CB 1.462 33.182 31.823 -0.171 0.000 0.986 728 V HN 0.284 nan 8.190 nan 0.000 0.467 729 D N 3.116 123.305 120.400 -0.352 0.000 2.262 729 D HA 0.166 4.809 4.640 0.006 0.000 0.212 729 D C 0.390 176.517 176.300 -0.290 0.000 0.964 729 D CA 0.896 54.637 54.000 -0.431 0.000 0.875 729 D CB 0.792 40.986 40.800 -1.009 0.000 0.996 729 D HN 0.437 nan 8.370 nan 0.000 0.497 730 M N 0.531 119.977 119.600 -0.257 0.000 2.413 730 M HA 0.225 4.709 4.480 0.006 0.000 0.287 730 M C -2.037 174.239 176.300 -0.041 0.000 1.186 730 M CA -0.441 54.822 55.300 -0.063 0.000 0.927 730 M CB 3.313 35.967 32.600 0.090 0.000 1.715 730 M HN -0.326 nan 8.290 nan 0.000 0.478 731 E N 4.171 124.369 120.200 -0.005 0.000 2.191 731 E HA 0.354 4.707 4.350 0.006 0.000 0.263 731 E C -0.947 175.662 176.600 0.016 0.000 0.881 731 E CA -0.776 55.622 56.400 -0.005 0.000 0.757 731 E CB 1.300 31.002 29.700 0.003 0.000 1.147 731 E HN 0.624 nan 8.360 nan 0.000 0.414 732 I N 4.569 125.138 120.570 -0.001 0.000 2.671 732 I HA -0.072 4.101 4.170 0.006 0.000 0.285 732 I C 0.985 177.110 176.117 0.014 0.000 1.148 732 I CA 0.528 61.830 61.300 0.003 0.000 1.386 732 I CB -0.942 37.040 38.000 -0.029 0.000 1.406 732 I HN 0.527 nan 8.210 nan 0.000 0.540 733 S N 6.981 122.705 115.700 0.039 0.000 2.572 733 S HA 0.170 4.644 4.470 0.006 0.000 0.262 733 S C 0.237 174.886 174.600 0.080 0.000 1.375 733 S CA -0.795 57.444 58.200 0.065 0.000 0.996 733 S CB 0.474 63.707 63.200 0.055 0.000 0.892 733 S HN 0.326 nan 8.310 nan 0.000 0.562 734 L N 1.969 123.268 121.223 0.127 0.000 2.529 734 L HA 0.370 4.714 4.340 0.006 0.000 0.287 734 L C 1.237 178.156 176.870 0.081 0.000 1.241 734 L CA 1.441 56.375 54.840 0.157 0.000 0.857 734 L CB -0.698 41.437 42.059 0.127 0.000 1.113 734 L HN 1.014 nan 8.230 nan 0.000 0.504 735 G N 0.299 109.130 108.800 0.051 0.000 2.971 735 G HA2 0.455 4.418 3.960 0.006 0.000 0.235 735 G HA3 0.455 4.418 3.960 0.006 0.000 0.235 735 G C -0.490 174.453 174.900 0.071 0.000 1.351 735 G CA -0.363 44.764 45.100 0.045 0.000 1.039 735 G HN 0.607 nan 8.290 nan 0.000 0.563 736 D N -0.542 119.950 120.400 0.153 0.000 2.501 736 D HA 0.253 4.896 4.640 0.006 0.000 0.224 736 D C -0.297 176.151 176.300 0.247 0.000 1.202 736 D CA -0.010 54.089 54.000 0.165 0.000 0.829 736 D CB 0.311 41.203 40.800 0.152 0.000 1.023 736 D HN 0.262 nan 8.370 nan 0.000 0.499 737 F N -1.181 118.800 119.950 0.053 0.000 2.662 737 F HA 0.605 5.136 4.527 0.006 0.000 0.312 737 F C -1.456 174.386 175.800 0.070 0.000 1.113 737 F CA -1.586 56.442 58.000 0.046 0.000 0.951 737 F CB 1.086 40.100 39.000 0.023 0.000 1.344 737 F HN -0.343 nan 8.300 nan 0.000 0.462 738 I N 3.300 123.903 120.570 0.054 0.000 2.378 738 I HA 0.438 4.611 4.170 0.006 0.000 0.291 738 I C -0.662 175.459 176.117 0.008 0.000 0.992 738 I CA -0.636 60.652 61.300 -0.021 0.000 1.154 738 I CB 1.705 39.753 38.000 0.080 0.000 1.315 738 I HN 0.518 nan 8.210 nan 0.000 0.448 739 L N 4.031 125.195 121.223 -0.098 0.000 2.376 739 L HA 0.384 4.728 4.340 0.006 0.000 0.267 739 L C 1.254 178.104 176.870 -0.033 0.000 1.035 739 L CA -0.344 54.474 54.840 -0.037 0.000 0.800 739 L CB 1.813 43.813 42.059 -0.098 0.000 1.290 739 L HN 0.668 nan 8.230 nan 0.000 0.462 740 S N -1.409 114.276 115.700 -0.025 0.000 2.575 740 S HA 0.391 4.865 4.470 0.006 0.000 0.215 740 S C 0.370 174.916 174.600 -0.090 0.000 0.966 740 S CA 0.124 58.306 58.200 -0.029 0.000 0.911 740 S CB 0.030 63.229 63.200 -0.002 0.000 0.780 740 S HN 0.883 nan 8.310 nan 0.000 0.514 741 G N -0.906 107.823 108.800 -0.118 0.000 2.356 741 G HA2 0.467 4.430 3.960 0.006 0.000 0.294 741 G HA3 0.467 4.430 3.960 0.006 0.000 0.294 741 G C 0.154 174.958 174.900 -0.159 0.000 1.423 741 G CA -0.220 44.789 45.100 -0.152 0.000 0.806 741 G HN 0.290 nan 8.290 nan 0.000 0.527 742 G N -0.930 107.771 108.800 -0.165 0.000 2.939 742 G HA2 0.273 4.236 3.960 0.006 0.000 0.210 742 G HA3 0.273 4.236 3.960 0.006 0.000 0.210 742 G C 1.041 175.871 174.900 -0.115 0.000 1.160 742 G CA 1.019 46.020 45.100 -0.165 0.000 0.770 742 G HN 0.552 nan 8.290 nan 0.000 0.543 743 E N 0.958 121.112 120.200 -0.077 0.000 2.065 743 E HA -0.184 4.169 4.350 0.006 0.000 0.201 743 E C 2.286 178.816 176.600 -0.116 0.000 1.016 743 E CA 1.035 57.396 56.400 -0.066 0.000 0.818 743 E CB -0.276 29.416 29.700 -0.013 0.000 0.749 743 E HN 0.493 nan 8.360 nan 0.000 0.453 744 I N -0.007 120.494 120.570 -0.114 0.000 2.208 744 I HA -0.278 3.896 4.170 0.006 0.000 0.245 744 I C 2.088 178.118 176.117 -0.145 0.000 1.097 744 I CA 0.842 62.061 61.300 -0.135 0.000 1.363 744 I CB -0.209 37.745 38.000 -0.077 0.000 1.051 744 I HN 0.021 nan 8.210 nan 0.000 0.413 745 V N 0.852 120.695 119.914 -0.119 0.000 2.427 745 V HA -0.271 3.852 4.120 0.006 0.000 0.248 745 V C 2.689 178.708 176.094 -0.125 0.000 1.051 745 V CA 1.839 64.074 62.300 -0.108 0.000 1.048 745 V CB -1.030 30.727 31.823 -0.110 0.000 0.666 745 V HN 0.493 nan 8.190 nan 0.000 0.456 746 A N 0.083 122.822 122.820 -0.134 0.000 1.883 746 A HA -0.173 4.151 4.320 0.006 0.000 0.217 746 A C 2.225 179.669 177.584 -0.233 0.000 1.186 746 A CA 1.910 53.860 52.037 -0.144 0.000 0.624 746 A CB -0.552 18.378 19.000 -0.116 0.000 0.822 746 A HN 0.499 nan 8.150 nan 0.000 0.444 747 L N -0.821 120.229 121.223 -0.288 0.000 2.017 747 L HA -0.208 4.135 4.340 0.006 0.000 0.208 747 L C 3.140 179.775 176.870 -0.391 0.000 1.073 747 L CA 1.132 55.699 54.840 -0.455 0.000 0.745 747 L CB -0.755 40.870 42.059 -0.723 0.000 0.894 747 L HN 0.439 nan 8.230 nan 0.000 0.432 748 A N -0.131 122.519 122.820 -0.282 0.000 1.927 748 A HA -0.195 4.128 4.320 0.006 0.000 0.220 748 A C 2.357 179.867 177.584 -0.122 0.000 1.185 748 A CA 2.207 54.145 52.037 -0.166 0.000 0.639 748 A CB -0.941 17.998 19.000 -0.101 0.000 0.820 748 A HN 0.217 nan 8.150 nan 0.000 0.451 749 V N 0.170 120.004 119.914 -0.133 0.000 2.244 749 V HA -0.274 3.849 4.120 0.006 0.000 0.244 749 V C 2.426 178.428 176.094 -0.153 0.000 1.042 749 V CA 2.054 64.303 62.300 -0.085 0.000 1.006 749 V CB -0.724 31.075 31.823 -0.040 0.000 0.641 749 V HN 0.600 nan 8.190 nan 0.000 0.446 750 I N 0.299 120.629 120.570 -0.399 0.000 2.185 750 I HA -0.322 3.851 4.170 0.006 0.000 0.246 750 I C 2.453 178.449 176.117 -0.203 0.000 1.088 750 I CA 2.175 63.100 61.300 -0.624 0.000 1.347 750 I CB -0.501 37.093 38.000 -0.677 0.000 1.041 750 I HN 0.505 nan 8.210 nan 0.000 0.415 751 D N 1.024 121.362 120.400 -0.103 0.000 2.077 751 D HA -0.159 4.485 4.640 0.006 0.000 0.196 751 D C 2.236 178.547 176.300 0.020 0.000 0.986 751 D CA 1.625 55.641 54.000 0.026 0.000 0.829 751 D CB 0.191 41.030 40.800 0.066 0.000 0.983 751 D HN 0.304 nan 8.370 nan 0.000 0.453 752 A N 0.784 123.606 122.820 0.002 0.000 1.883 752 A HA -0.147 4.177 4.320 0.006 0.000 0.217 752 A C 2.656 180.267 177.584 0.046 0.000 1.186 752 A CA 1.811 53.860 52.037 0.020 0.000 0.624 752 A CB -0.957 18.052 19.000 0.014 0.000 0.822 752 A HN 0.250 nan 8.150 nan 0.000 0.444 753 V N -0.222 119.738 119.914 0.077 0.000 2.295 753 V HA -0.239 3.885 4.120 0.006 0.000 0.246 753 V C 2.801 178.968 176.094 0.121 0.000 1.049 753 V CA 2.359 64.739 62.300 0.133 0.000 1.024 753 V CB -0.937 31.058 31.823 0.288 0.000 0.648 753 V HN 0.569 nan 8.190 nan 0.000 0.447 754 S N 0.321 116.093 115.700 0.120 0.000 2.374 754 S HA -0.263 4.210 4.470 0.006 0.000 0.227 754 S C 1.988 176.623 174.600 0.058 0.000 1.037 754 S CA 2.121 60.380 58.200 0.098 0.000 1.024 754 S CB -0.418 62.826 63.200 0.073 0.000 0.861 754 S HN 0.780 nan 8.310 nan 0.000 0.456 755 R N 1.351 121.878 120.500 0.045 0.000 2.236 755 R HA 0.057 4.401 4.340 0.006 0.000 0.208 755 R C 1.565 177.881 176.300 0.026 0.000 1.036 755 R CA 1.126 57.243 56.100 0.029 0.000 1.001 755 R CB -0.514 29.799 30.300 0.021 0.000 0.896 755 R HN 0.456 nan 8.270 nan 0.000 0.464 756 V N -1.200 118.734 119.914 0.032 0.000 3.596 756 V HA 0.323 4.446 4.120 0.006 0.000 0.289 756 V C 0.576 176.684 176.094 0.024 0.000 1.336 756 V CA -0.335 61.980 62.300 0.025 0.000 1.137 756 V CB -0.402 31.435 31.823 0.023 0.000 0.966 756 V HN 0.075 nan 8.190 nan 0.000 0.428 757 L N 3.212 124.453 121.223 0.029 0.000 2.349 757 L HA 0.442 4.785 4.340 0.006 0.000 0.275 757 L C -1.916 174.964 176.870 0.017 0.000 1.115 757 L CA -1.768 53.086 54.840 0.023 0.000 0.820 757 L CB 1.251 43.328 42.059 0.031 0.000 1.135 757 L HN 0.111 nan 8.230 nan 0.000 0.445 758 P HA 0.074 nan 4.420 nan 0.000 0.268 758 P C 0.624 177.930 177.300 0.010 0.000 1.204 758 P CA 0.414 63.520 63.100 0.010 0.000 0.768 758 P CB 1.233 32.937 31.700 0.008 0.000 0.842 759 G N 1.370 110.176 108.800 0.010 0.000 2.195 759 G HA2 -0.246 3.718 3.960 0.006 0.000 0.224 759 G HA3 -0.246 3.718 3.960 0.006 0.000 0.224 759 G C 0.569 175.473 174.900 0.007 0.000 0.990 759 G CA 0.163 45.268 45.100 0.008 0.000 0.639 759 G HN 0.395 nan 8.290 nan 0.000 0.514 760 V N 0.751 120.670 119.914 0.009 0.000 2.502 760 V HA 0.356 4.479 4.120 0.006 0.000 0.234 760 V C 1.771 177.868 176.094 0.006 0.000 1.072 760 V CA 0.920 63.224 62.300 0.007 0.000 1.094 760 V CB -0.277 31.553 31.823 0.013 0.000 0.761 760 V HN 0.247 nan 8.190 nan 0.000 0.489 761 L N 1.623 122.851 121.223 0.008 0.000 2.505 761 L HA 0.103 4.446 4.340 0.006 0.000 0.279 761 L C 1.524 178.400 176.870 0.009 0.000 1.211 761 L CA 0.116 54.960 54.840 0.007 0.000 1.059 761 L CB 0.095 42.160 42.059 0.009 0.000 1.340 761 L HN 0.329 nan 8.230 nan 0.000 0.447 762 S N 2.266 117.970 115.700 0.007 0.000 1.933 762 S HA -0.339 4.135 4.470 0.006 0.000 0.528 762 S C 1.417 176.025 174.600 0.014 0.000 0.921 762 S CA 2.356 60.562 58.200 0.010 0.000 3.303 762 S CB -0.039 63.166 63.200 0.008 0.000 2.305 762 S HN 0.778 nan 8.310 nan 0.000 0.544 763 E N 1.112 121.322 120.200 0.016 0.000 2.583 763 E HA 0.293 4.646 4.350 0.006 0.000 0.213 763 E C -1.936 174.679 176.600 0.024 0.000 0.989 763 E CA -0.823 55.591 56.400 0.023 0.000 0.991 763 E CB -0.308 29.410 29.700 0.029 0.000 1.040 763 E HN 0.329 nan 8.360 nan 0.000 0.481 780 P HA 0.401 nan 4.420 nan 0.000 0.267 780 P C -0.665 176.630 177.300 -0.009 0.000 1.200 780 P CA -0.369 62.697 63.100 -0.058 0.000 0.772 780 P CB 0.972 32.697 31.700 0.041 0.000 0.855 781 V N 0.147 119.951 119.914 -0.183 0.000 2.864 781 V HA 0.694 4.817 4.120 0.006 0.000 0.314 781 V C -1.249 174.703 176.094 -0.236 0.000 1.073 781 V CA -0.846 61.401 62.300 -0.090 0.000 0.956 781 V CB 1.704 33.436 31.823 -0.152 0.000 1.023 781 V HN 0.431 nan 8.190 nan 0.000 0.435 782 Y N 0.529 120.833 120.300 0.006 0.000 2.581 782 Y HA 0.809 5.362 4.550 0.006 0.000 0.345 782 Y C 0.362 176.264 175.900 0.003 0.000 1.036 782 Y CA -0.436 57.667 58.100 0.005 0.000 1.042 782 Y CB 2.680 41.154 38.460 0.024 0.000 1.289 782 Y HN 0.950 nan 8.280 nan 0.000 0.471 783 T N -0.311 114.341 114.554 0.163 0.000 2.838 783 T HA 0.325 4.679 4.350 0.006 0.000 0.292 783 T C 0.798 175.542 174.700 0.073 0.000 1.113 783 T CA -0.504 61.646 62.100 0.084 0.000 1.008 783 T CB 1.676 70.556 68.868 0.020 0.000 1.259 783 T HN 0.682 nan 8.240 nan 0.000 0.520 784 R N 1.327 121.853 120.500 0.043 0.000 2.227 784 R HA -0.111 4.232 4.340 0.006 0.000 0.246 784 R C -1.586 174.740 176.300 0.044 0.000 1.119 784 R CA 2.143 58.265 56.100 0.037 0.000 0.930 784 R CB -1.779 28.533 30.300 0.020 0.000 0.912 784 R HN 0.467 nan 8.270 nan 0.000 0.435 785 P HA -0.085 nan 4.420 nan 0.000 0.253 785 P C -0.387 176.964 177.300 0.084 0.000 1.170 785 P CA 0.670 63.803 63.100 0.055 0.000 0.806 785 P CB 0.409 32.118 31.700 0.015 0.000 0.775 786 R N 3.436 123.980 120.500 0.073 0.000 2.092 786 R HA -0.089 4.254 4.340 0.006 0.000 0.231 786 R C 0.449 176.793 176.300 0.072 0.000 1.119 786 R CA 1.241 57.378 56.100 0.061 0.000 0.970 786 R CB 0.330 30.656 30.300 0.043 0.000 0.864 786 R HN 0.505 nan 8.270 nan 0.000 0.440 787 E N -0.812 119.446 120.200 0.096 0.000 2.278 787 E HA 0.141 4.494 4.350 0.006 0.000 0.272 787 E C -2.189 174.514 176.600 0.173 0.000 0.890 787 E CA -0.753 55.711 56.400 0.106 0.000 0.770 787 E CB 1.313 31.048 29.700 0.059 0.000 1.212 787 E HN 0.159 nan 8.360 nan 0.000 0.415 788 Y N 4.280 124.600 120.300 0.033 0.000 2.421 788 Y HA 0.356 4.909 4.550 0.006 0.000 0.339 788 Y C -0.251 175.663 175.900 0.023 0.000 0.996 788 Y CA -0.696 57.420 58.100 0.027 0.000 1.046 788 Y CB 1.164 39.642 38.460 0.030 0.000 1.226 788 Y HN 0.654 nan 8.280 nan 0.000 0.445 789 R N 3.964 124.068 120.500 -0.660 0.000 3.627 789 R HA -0.223 4.120 4.340 0.006 0.000 0.281 789 R C 0.967 177.171 176.300 -0.160 0.000 1.140 789 R CA 1.252 57.086 56.100 -0.443 0.000 0.761 789 R CB -2.066 27.980 30.300 -0.423 0.000 1.181 789 R HN 1.630 nan 8.270 nan 0.000 0.472 790 G N -1.075 107.664 108.800 -0.101 0.000 2.205 790 G HA2 -0.369 3.594 3.960 0.006 0.000 0.261 790 G HA3 -0.369 3.594 3.960 0.006 0.000 0.261 790 G C 0.274 175.179 174.900 0.008 0.000 0.980 790 G CA 0.562 45.640 45.100 -0.036 0.000 0.632 790 G HN 0.341 nan 8.290 nan 0.000 0.533 791 M N 1.026 120.650 119.600 0.040 0.000 2.146 791 M HA 0.418 4.901 4.480 0.006 0.000 0.357 791 M C 0.290 176.651 176.300 0.101 0.000 1.261 791 M CA 0.327 55.678 55.300 0.084 0.000 1.106 791 M CB 1.042 33.717 32.600 0.124 0.000 1.612 791 M HN 0.028 nan 8.290 nan 0.000 0.470 792 K N 2.367 122.810 120.400 0.070 0.000 2.270 792 K HA 0.533 4.857 4.320 0.006 0.000 0.255 792 K C -0.977 175.614 176.600 -0.016 0.000 0.936 792 K CA -0.879 55.431 56.287 0.039 0.000 0.809 792 K CB 2.442 34.949 32.500 0.013 0.000 1.131 792 K HN 0.381 nan 8.250 nan 0.000 0.427 793 V N 3.645 123.520 119.914 -0.065 0.000 2.763 793 V HA 0.014 4.137 4.120 0.006 0.000 0.306 793 V C -2.080 173.829 176.094 -0.308 0.000 1.059 793 V CA -1.185 60.928 62.300 -0.311 0.000 1.138 793 V CB 0.100 31.793 31.823 -0.217 0.000 0.940 793 V HN 0.636 nan 8.190 nan 0.000 0.489 794 P HA 0.067 nan 4.420 nan 0.000 0.260 794 P C 0.472 177.680 177.300 -0.153 0.000 1.207 794 P CA -0.009 62.940 63.100 -0.252 0.000 0.780 794 P CB 0.306 31.844 31.700 -0.269 0.000 0.789 795 E N 2.547 122.697 120.200 -0.083 0.000 2.253 795 E HA -0.285 4.068 4.350 0.006 0.000 0.202 795 E C 1.127 177.719 176.600 -0.014 0.000 1.014 795 E CA 1.635 58.014 56.400 -0.036 0.000 0.823 795 E CB -0.824 28.866 29.700 -0.017 0.000 0.736 795 E HN 0.583 nan 8.360 nan 0.000 0.478 796 E N 0.954 121.142 120.200 -0.020 0.000 2.021 796 E HA -0.168 4.186 4.350 0.006 0.000 0.200 796 E C 2.022 178.628 176.600 0.010 0.000 1.015 796 E CA 1.486 57.890 56.400 0.007 0.000 0.824 796 E CB -0.415 29.288 29.700 0.005 0.000 0.762 796 E HN 0.271 nan 8.360 nan 0.000 0.454 797 L N 0.932 122.147 121.223 -0.013 0.000 2.450 797 L HA -0.187 4.156 4.340 0.006 0.000 0.225 797 L C 2.135 179.010 176.870 0.008 0.000 1.145 797 L CA 0.521 55.365 54.840 0.007 0.000 0.801 797 L CB -0.387 41.668 42.059 -0.006 0.000 0.924 797 L HN 0.195 nan 8.230 nan 0.000 0.447 798 L N -1.801 119.424 121.223 0.004 0.000 2.354 798 L HA 0.062 4.406 4.340 0.006 0.000 0.212 798 L C 1.425 178.316 176.870 0.034 0.000 1.091 798 L CA 0.083 54.933 54.840 0.017 0.000 0.828 798 L CB -0.032 42.034 42.059 0.012 0.000 0.973 798 L HN 0.288 nan 8.230 nan 0.000 0.461 799 S N -1.405 114.331 115.700 0.059 0.000 2.798 799 S HA 0.786 5.259 4.470 0.006 0.000 0.312 799 S C 0.420 175.009 174.600 -0.018 0.000 1.122 799 S CA 0.011 58.267 58.200 0.093 0.000 0.949 799 S CB 1.962 65.337 63.200 0.292 0.000 1.235 799 S HN 0.119 nan 8.310 nan 0.000 0.552 800 G N -1.340 107.321 108.800 -0.230 0.000 4.470 800 G HA2 0.039 4.003 3.960 0.006 0.000 0.220 800 G HA3 0.039 4.003 3.960 0.006 0.000 0.220 800 G C 0.429 175.121 174.900 -0.346 0.000 0.780 800 G CA -0.274 44.679 45.100 -0.245 0.000 0.977 800 G HN 0.663 nan 8.290 nan 0.000 0.749 801 H N 0.792 119.564 119.070 -0.497 0.000 2.363 801 H HA -0.052 4.507 4.556 0.006 0.000 0.301 801 H C 1.892 177.088 175.328 -0.220 0.000 1.074 801 H CA 1.795 57.663 56.048 -0.301 0.000 1.354 801 H CB 0.193 29.795 29.762 -0.268 0.000 1.397 801 H HN 0.711 nan 8.280 nan 0.000 0.516 802 H N -0.503 118.640 119.070 0.121 0.000 2.708 802 H HA 0.280 4.839 4.556 0.006 0.000 0.309 802 H C 0.821 176.164 175.328 0.024 0.000 1.084 802 H CA -0.154 55.926 56.048 0.052 0.000 1.165 802 H CB -0.040 29.749 29.762 0.045 0.000 1.388 802 H HN 0.150 nan 8.280 nan 0.000 0.553 803 K N -0.205 120.217 120.400 0.037 0.000 2.588 803 K HA 0.161 4.484 4.320 0.006 0.000 0.216 803 K C 1.171 177.755 176.600 -0.026 0.000 1.382 803 K CA 0.005 56.315 56.287 0.037 0.000 1.008 803 K CB 0.563 33.087 32.500 0.041 0.000 1.138 803 K HN 0.136 nan 8.250 nan 0.000 0.619 804 L N 1.256 122.433 121.223 -0.077 0.000 2.082 804 L HA -0.311 4.032 4.340 0.006 0.000 0.223 804 L C 2.042 178.836 176.870 -0.126 0.000 1.086 804 L CA 2.069 56.835 54.840 -0.123 0.000 0.793 804 L CB -0.476 41.499 42.059 -0.139 0.000 0.896 804 L HN 0.219 nan 8.230 nan 0.000 0.441 805 I N -2.016 118.507 120.570 -0.079 0.000 3.228 805 I HA -0.117 4.056 4.170 0.006 0.000 0.279 805 I C 2.425 178.574 176.117 0.053 0.000 1.221 805 I CA 0.323 61.595 61.300 -0.047 0.000 1.458 805 I CB -0.116 37.855 38.000 -0.048 0.000 1.105 805 I HN 0.291 nan 8.210 nan 0.000 0.445 806 E N 1.947 122.172 120.200 0.042 0.000 2.046 806 E HA -0.162 4.192 4.350 0.006 0.000 0.190 806 E C 2.347 178.977 176.600 0.051 0.000 0.982 806 E CA 1.011 57.445 56.400 0.056 0.000 0.800 806 E CB 0.048 29.782 29.700 0.057 0.000 0.756 806 E HN 0.411 nan 8.360 nan 0.000 0.449 807 L N -0.338 120.901 121.223 0.027 0.000 2.189 807 L HA -0.180 4.163 4.340 0.006 0.000 0.214 807 L C 1.944 178.732 176.870 -0.137 0.000 1.097 807 L CA 0.924 55.754 54.840 -0.017 0.000 0.764 807 L CB -0.397 41.640 42.059 -0.037 0.000 0.900 807 L HN 0.331 nan 8.230 nan 0.000 0.436 808 W N 0.223 121.305 121.300 -0.365 0.000 3.047 808 W HA -0.024 4.640 4.660 0.006 0.000 0.250 808 W C 2.354 178.779 176.519 -0.156 0.000 1.314 808 W CA 0.273 57.346 57.345 -0.454 0.000 1.540 808 W CB 0.124 29.358 29.460 -0.376 0.000 1.127 808 W HN -0.042 nan 8.180 nan 0.000 0.679 809 K N 0.187 120.649 120.400 0.103 0.000 2.005 809 K HA -0.055 4.268 4.320 0.006 0.000 0.206 809 K C 1.959 178.595 176.600 0.060 0.000 1.044 809 K CA 0.792 57.150 56.287 0.118 0.000 0.942 809 K CB -1.334 31.223 32.500 0.095 0.000 0.727 809 K HN 0.211 nan 8.250 nan 0.000 0.439 810 L N 0.183 121.426 121.223 0.033 0.000 1.991 810 L HA -0.263 4.081 4.340 0.006 0.000 0.221 810 L C 2.244 179.080 176.870 -0.057 0.000 1.079 810 L CA 1.878 56.728 54.840 0.016 0.000 0.778 810 L CB -0.475 41.602 42.059 0.031 0.000 0.893 810 L HN 0.199 nan 8.230 nan 0.000 0.437 811 W N 0.006 120.978 121.300 -0.547 0.000 2.275 811 W HA -0.302 4.362 4.660 0.006 0.000 0.321 811 W C 2.838 178.957 176.519 -0.667 0.000 1.269 811 W CA 2.252 59.005 57.345 -0.986 0.000 1.274 811 W CB -0.685 27.919 29.460 -1.426 0.000 1.141 811 W HN 0.425 nan 8.180 nan 0.000 0.493 812 H N -2.190 116.902 119.070 0.037 0.000 2.361 812 H HA 0.158 4.718 4.556 0.005 0.000 0.308 812 H C 2.135 177.488 175.328 0.042 0.000 1.053 812 H CA 0.963 57.038 56.048 0.046 0.000 1.377 812 H CB -0.833 28.983 29.762 0.089 0.000 1.434 812 H HN 0.053 nan 8.280 nan 0.000 0.548 813 R N 0.662 121.256 120.500 0.157 0.000 2.332 813 R HA -0.102 4.242 4.340 0.006 0.000 0.239 813 R C 1.042 177.386 176.300 0.074 0.000 1.160 813 R CA 1.151 57.312 56.100 0.102 0.000 1.020 813 R CB 0.002 30.352 30.300 0.082 0.000 0.859 813 R HN 0.345 nan 8.270 nan 0.000 0.478 814 I N -2.614 117.994 120.570 0.063 0.000 4.655 814 I HA -0.004 4.169 4.170 0.006 0.000 0.333 814 I C 1.583 177.740 176.117 0.067 0.000 1.312 814 I CA -0.110 61.226 61.300 0.059 0.000 1.270 814 I CB 0.258 38.295 38.000 0.062 0.000 1.318 814 I HN 0.027 nan 8.210 nan 0.000 0.456 815 E N 1.716 121.960 120.200 0.073 0.000 2.347 815 E HA -0.137 4.216 4.350 0.006 0.000 0.196 815 E C 1.412 178.054 176.600 0.071 0.000 1.008 815 E CA 1.085 57.542 56.400 0.095 0.000 0.852 815 E CB 0.289 30.054 29.700 0.107 0.000 0.783 815 E HN 0.375 nan 8.360 nan 0.000 0.505 816 N N -0.468 118.276 118.700 0.073 0.000 2.409 816 N HA -0.072 4.671 4.740 0.006 0.000 0.174 816 N C 1.718 177.250 175.510 0.035 0.000 1.037 816 N CA 1.412 54.494 53.050 0.054 0.000 0.898 816 N CB -0.097 38.426 38.487 0.061 0.000 1.010 816 N HN 0.266 nan 8.380 nan 0.000 0.445 817 T N -0.978 113.598 114.554 0.036 0.000 2.652 817 T HA -0.147 4.207 4.350 0.006 0.000 0.267 817 T C 2.021 176.728 174.700 0.013 0.000 1.039 817 T CA 1.800 63.916 62.100 0.026 0.000 1.153 817 T CB -1.038 67.847 68.868 0.029 0.000 0.863 817 T HN 0.035 nan 8.240 nan 0.000 0.428 818 V N -0.113 119.806 119.914 0.008 0.000 3.078 818 V HA 0.117 4.241 4.120 0.006 0.000 0.265 818 V C 2.170 178.255 176.094 -0.016 0.000 1.122 818 V CA 1.120 63.413 62.300 -0.011 0.000 1.141 818 V CB -0.911 30.896 31.823 -0.027 0.000 0.735 818 V HN 0.431 nan 8.190 nan 0.000 0.498 819 K N 0.035 120.432 120.400 -0.005 0.000 2.262 819 K HA 0.138 4.461 4.320 0.006 0.000 0.200 819 K C 1.469 178.069 176.600 -0.001 0.000 1.049 819 K CA 0.395 56.678 56.287 -0.005 0.000 0.979 819 K CB 0.012 32.514 32.500 0.005 0.000 0.773 819 K HN 0.319 nan 8.250 nan 0.000 0.474 820 K N 0.715 121.118 120.400 0.004 0.000 2.397 820 K HA 0.094 4.417 4.320 0.006 0.000 0.202 820 K C 0.494 177.095 176.600 0.001 0.000 1.022 820 K CA 0.142 56.431 56.287 0.004 0.000 1.141 820 K CB 0.695 33.201 32.500 0.009 0.000 0.857 820 K HN -0.032 nan 8.250 nan 0.000 0.514 821 R N 0.750 121.248 120.500 -0.004 0.000 2.734 821 R HA 0.158 4.501 4.340 0.006 0.000 0.395 821 R C -1.748 174.544 176.300 -0.014 0.000 1.096 821 R CA -1.001 55.095 56.100 -0.007 0.000 1.071 821 R CB 0.410 30.707 30.300 -0.004 0.000 1.348 821 R HN -0.151 nan 8.270 nan 0.000 0.600 822 P HA -0.164 nan 4.420 nan 0.000 0.218 822 P C -0.992 176.293 177.300 -0.025 0.000 1.150 822 P CA 1.579 64.665 63.100 -0.023 0.000 0.841 822 P CB 0.170 31.858 31.700 -0.020 0.000 0.784 823 D N -3.043 117.345 120.400 -0.019 0.000 3.171 823 D HA 0.280 4.923 4.640 0.006 0.000 0.240 823 D C 0.361 176.652 176.300 -0.014 0.000 1.432 823 D CA -0.399 53.589 54.000 -0.020 0.000 0.892 823 D CB -0.466 40.320 40.800 -0.022 0.000 1.499 823 D HN -0.056 nan 8.370 nan 0.000 0.597 824 L N -2.527 118.689 121.223 -0.011 0.000 6.963 824 L HA -0.391 3.953 4.340 0.006 0.000 0.053 824 L C 0.292 177.159 176.870 -0.005 0.000 1.740 824 L CA 0.687 55.522 54.840 -0.008 0.000 1.613 824 L CB -1.205 40.849 42.059 -0.009 0.000 2.780 824 L HN 0.281 nan 8.230 nan 0.000 1.092 825 I N -1.454 119.113 120.570 -0.005 0.000 3.812 825 I HA 0.058 4.231 4.170 0.006 0.000 0.292 825 I C -0.677 175.439 176.117 -0.003 0.000 1.206 825 I CA 0.197 61.496 61.300 -0.003 0.000 1.370 825 I CB -0.823 37.176 38.000 -0.002 0.000 1.328 825 I HN 0.420 nan 8.210 nan 0.000 0.453 826 P HA -0.272 nan 4.420 nan 0.000 0.212 826 P C 1.119 178.418 177.300 -0.003 0.000 1.128 826 P CA 1.955 65.052 63.100 -0.004 0.000 0.961 826 P CB -0.206 31.490 31.700 -0.007 0.000 0.782 827 K N -1.076 119.322 120.400 -0.003 0.000 2.374 827 K HA 0.008 4.331 4.320 0.006 0.000 0.196 827 K C 1.325 177.925 176.600 0.000 0.000 1.023 827 K CA 0.738 57.024 56.287 -0.001 0.000 1.103 827 K CB -0.439 32.061 32.500 -0.001 0.000 0.848 827 K HN 0.176 nan 8.250 nan 0.000 0.528 828 D N 0.878 121.277 120.400 -0.001 0.000 2.269 828 D HA -0.084 4.559 4.640 0.006 0.000 0.208 828 D C 1.252 177.552 176.300 0.002 0.000 0.963 828 D CA 0.379 54.379 54.000 0.000 0.000 0.864 828 D CB 0.436 41.236 40.800 -0.000 0.000 0.936 828 D HN 0.110 nan 8.370 nan 0.000 0.505 829 L N 0.607 121.831 121.223 0.001 0.000 2.492 829 L HA 0.040 4.384 4.340 0.006 0.000 0.223 829 L C 2.029 178.901 176.870 0.002 0.000 1.132 829 L CA 0.952 55.793 54.840 0.002 0.000 0.850 829 L CB -0.445 41.614 42.059 0.001 0.000 0.966 829 L HN 0.019 nan 8.230 nan 0.000 0.454 830 T N -0.885 113.671 114.554 0.002 0.000 3.033 830 T HA -0.036 4.317 4.350 0.006 0.000 0.248 830 T C 1.619 176.322 174.700 0.004 0.000 1.040 830 T CA 0.670 62.772 62.100 0.003 0.000 1.133 830 T CB 0.623 69.493 68.868 0.003 0.000 0.895 830 T HN 0.495 nan 8.240 nan 0.000 0.465 831 E N 1.866 122.069 120.200 0.004 0.000 2.021 831 E HA 0.037 4.391 4.350 0.006 0.000 0.189 831 E C 2.307 178.910 176.600 0.005 0.000 0.980 831 E CA 0.568 56.971 56.400 0.005 0.000 0.803 831 E CB -0.743 28.960 29.700 0.005 0.000 0.766 831 E HN 0.333 nan 8.360 nan 0.000 0.449 832 L N 0.838 122.064 121.223 0.004 0.000 2.129 832 L HA -0.122 4.222 4.340 0.006 0.000 0.212 832 L C 0.429 177.302 176.870 0.004 0.000 1.087 832 L CA 1.491 56.334 54.840 0.004 0.000 0.757 832 L CB -0.064 41.998 42.059 0.004 0.000 0.896 832 L HN 0.057 nan 8.230 nan 0.000 0.434 833 E N 0.985 121.188 120.200 0.004 0.000 2.122 833 E HA 0.071 4.424 4.350 0.006 0.000 0.288 833 E C 0.313 176.916 176.600 0.004 0.000 1.260 833 E CA 0.126 56.528 56.400 0.004 0.000 1.344 833 E CB 0.160 29.861 29.700 0.003 0.000 1.337 833 E HN 0.312 nan 8.360 nan 0.000 0.484 834 K N 0.333 120.735 120.400 0.004 0.000 1.379 834 K HA -0.041 4.282 4.320 0.006 0.000 0.097 834 K C -0.390 176.213 176.600 0.005 0.000 2.247 834 K CA -0.101 56.189 56.287 0.004 0.000 0.961 834 K CB -0.027 32.476 32.500 0.004 0.000 2.447 834 K HN 0.248 nan 8.250 nan 0.000 0.327 835 D N 0.000 120.403 120.400 0.005 0.000 6.856 835 D HA 0.000 4.643 4.640 0.006 0.000 0.175 835 D CA 0.000 54.003 54.000 0.005 0.000 0.868 835 D CB 0.000 40.803 40.800 0.006 0.000 0.688 835 D HN 0.000 nan 8.370 nan 0.000 0.683