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 2r8q_1_B DATA FIRST_RESID 597 DATA SEQUENCE VIAVTPEERE AVMSIDFGGA YDFTSPGFNL FEVREKYSEP MDAAAGVVYN DATA SEQUENCE LLWNSGLPEK FGCREQTLLN FILQCRRRYR RVPYHNFYHV VDVCQTLHTY DATA SEQUENCE LYTGKASELL TELECYVLLV TALVHDLDHM GVNNSFYLKT DSPLGILSSA DATA SEQUENCE SGNNSVLEVH HCSLAIEILS DPAADVFEGL SGQDVAYAYR ALIDCVLATD DATA SEQUENCE MAKHADALSR FTELATSGFE KDNDTHRRLV METLIKAGDV SNVTKPFETS DATA SEQUENCE RMWAMAVTEE FYRQGDMEKE KGVEVLPMFD RSKNNELARG QIGFIDFVAG DATA SEQUENCE KFFRDIVGNL FHGMQWCVDT VNSNRAKWQE ILDGR 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 597 V HA 0.000 nan 4.120 nan 0.000 0.244 597 V C 0.000 176.093 176.094 -0.002 0.000 1.182 597 V CA 0.000 62.301 62.300 0.001 0.000 1.235 597 V CB 0.000 31.828 31.823 0.008 0.000 1.184 598 I N 4.533 125.098 120.570 -0.008 0.000 2.308 598 I HA 0.600 4.764 4.170 -0.010 0.000 0.293 598 I C 1.024 177.133 176.117 -0.013 0.000 1.078 598 I CA 0.510 61.803 61.300 -0.012 0.000 1.292 598 I CB 1.271 39.260 38.000 -0.019 0.000 1.423 598 I HN 0.778 nan 8.210 nan 0.000 0.493 599 A N 6.114 128.928 122.820 -0.009 0.000 2.386 599 A HA 0.495 4.809 4.320 -0.010 0.000 0.248 599 A C 0.125 177.700 177.584 -0.016 0.000 1.082 599 A CA -0.422 51.611 52.037 -0.007 0.000 0.789 599 A CB 0.312 19.310 19.000 -0.003 0.000 1.025 599 A HN 0.437 nan 8.150 nan 0.000 0.490 600 V N 2.053 121.958 119.914 -0.016 0.000 2.530 600 V HA 0.340 4.454 4.120 -0.010 0.000 0.282 600 V C 1.123 177.202 176.094 -0.025 0.000 1.048 600 V CA 0.259 62.543 62.300 -0.026 0.000 0.997 600 V CB 0.966 32.774 31.823 -0.025 0.000 0.987 600 V HN 1.100 nan 8.190 nan 0.000 0.477 601 T N 3.003 117.538 114.554 -0.031 0.000 2.899 601 T HA 0.332 4.676 4.350 -0.010 0.000 0.284 601 T C -1.860 172.819 174.700 -0.034 0.000 1.004 601 T CA -1.869 60.214 62.100 -0.029 0.000 1.043 601 T CB 1.563 70.414 68.868 -0.029 0.000 1.013 601 T HN 0.407 nan 8.240 nan 0.000 0.518 602 P HA -0.036 nan 4.420 nan 0.000 0.218 602 P C 1.202 178.476 177.300 -0.043 0.000 1.148 602 P CA 0.874 63.952 63.100 -0.036 0.000 0.822 602 P CB 0.096 31.778 31.700 -0.029 0.000 0.784 603 E N -0.142 120.035 120.200 -0.038 0.000 2.051 603 E HA -0.186 4.159 4.350 -0.010 0.000 0.192 603 E C 1.931 178.503 176.600 -0.048 0.000 0.991 603 E CA 1.247 57.623 56.400 -0.039 0.000 0.799 603 E CB -0.714 28.967 29.700 -0.032 0.000 0.748 603 E HN 0.390 nan 8.360 nan 0.000 0.449 604 E N 0.198 120.368 120.200 -0.051 0.000 2.077 604 E HA -0.158 4.186 4.350 -0.010 0.000 0.193 604 E C 2.165 178.720 176.600 -0.074 0.000 0.989 604 E CA 0.893 57.256 56.400 -0.062 0.000 0.800 604 E CB -0.059 29.603 29.700 -0.064 0.000 0.746 604 E HN 0.132 nan 8.360 nan 0.000 0.452 605 R N 0.487 120.942 120.500 -0.075 0.000 2.075 605 R HA -0.135 4.200 4.340 -0.010 0.000 0.232 605 R C 2.318 178.550 176.300 -0.112 0.000 1.126 605 R CA 1.225 57.265 56.100 -0.099 0.000 0.963 605 R CB -0.123 30.121 30.300 -0.093 0.000 0.858 605 R HN 0.041 nan 8.270 nan 0.000 0.435 606 E N 1.228 121.376 120.200 -0.086 0.000 2.110 606 E HA -0.126 4.218 4.350 -0.010 0.000 0.193 606 E C 1.695 178.250 176.600 -0.075 0.000 0.988 606 E CA 1.575 57.927 56.400 -0.079 0.000 0.804 606 E CB -0.147 29.519 29.700 -0.057 0.000 0.745 606 E HN 0.302 nan 8.360 nan 0.000 0.458 607 A N -0.134 122.646 122.820 -0.067 0.000 2.019 607 A HA -0.099 4.215 4.320 -0.010 0.000 0.219 607 A C 2.389 179.931 177.584 -0.070 0.000 1.164 607 A CA 1.569 53.571 52.037 -0.058 0.000 0.644 607 A CB -0.382 18.588 19.000 -0.050 0.000 0.805 607 A HN 0.206 nan 8.150 nan 0.000 0.449 608 V N -0.529 119.331 119.914 -0.090 0.000 2.500 608 V HA -0.148 3.966 4.120 -0.010 0.000 0.243 608 V C 2.495 178.518 176.094 -0.118 0.000 1.039 608 V CA 1.498 63.740 62.300 -0.097 0.000 1.053 608 V CB -0.533 31.227 31.823 -0.106 0.000 0.695 608 V HN 0.458 nan 8.190 nan 0.000 0.463 609 M N 1.128 120.635 119.600 -0.155 0.000 2.296 609 M HA -0.081 4.393 4.480 -0.010 0.000 0.265 609 M C 2.362 178.611 176.300 -0.085 0.000 1.064 609 M CA 1.900 57.108 55.300 -0.153 0.000 1.109 609 M CB -1.438 31.055 32.600 -0.179 0.000 1.396 609 M HN 0.614 nan 8.290 nan 0.000 0.430 610 S N -0.216 115.438 115.700 -0.077 0.000 2.522 610 S HA 0.052 4.516 4.470 -0.010 0.000 0.227 610 S C 0.956 175.517 174.600 -0.065 0.000 0.986 610 S CA -0.157 58.011 58.200 -0.054 0.000 0.929 610 S CB -0.410 62.765 63.200 -0.042 0.000 0.769 610 S HN 0.272 nan 8.310 nan 0.000 0.529 611 I N 3.814 124.313 120.570 -0.119 0.000 2.662 611 I HA 0.128 4.292 4.170 -0.010 0.000 0.285 611 I C 0.222 176.169 176.117 -0.284 0.000 1.161 611 I CA 0.307 61.461 61.300 -0.244 0.000 1.415 611 I CB -0.289 37.438 38.000 -0.455 0.000 1.385 611 I HN 0.290 nan 8.210 nan 0.000 0.552 612 D N 6.966 127.275 120.400 -0.151 0.000 2.412 612 D HA 0.161 4.795 4.640 -0.010 0.000 0.224 612 D C 0.507 176.831 176.300 0.040 0.000 1.093 612 D CA -0.425 53.558 54.000 -0.029 0.000 0.850 612 D CB 0.681 41.510 40.800 0.049 0.000 1.046 612 D HN 0.300 nan 8.370 nan 0.000 0.507 613 F N 1.493 121.618 119.950 0.292 0.000 2.780 613 F HA 0.160 4.681 4.527 -0.010 0.000 0.299 613 F C 2.216 178.176 175.800 0.267 0.000 1.146 613 F CA 0.266 58.514 58.000 0.412 0.000 1.428 613 F CB 0.228 39.472 39.000 0.407 0.000 1.115 613 F HN 0.620 nan 8.300 nan 0.000 0.583 614 G N 0.859 109.833 108.800 0.291 0.000 2.379 614 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.297 614 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.297 614 G C 1.220 176.181 174.900 0.102 0.000 1.004 614 G CA 0.348 45.540 45.100 0.154 0.000 0.921 614 G HN 1.016 nan 8.290 nan 0.000 0.511 615 G N -1.592 107.279 108.800 0.119 0.000 2.361 615 G HA2 0.068 4.023 3.960 -0.010 0.000 0.294 615 G HA3 0.068 4.023 3.960 -0.010 0.000 0.294 615 G C 1.002 175.870 174.900 -0.053 0.000 1.004 615 G CA 1.309 46.418 45.100 0.016 0.000 0.870 615 G HN 2.194 nan 8.290 nan 0.000 0.510 616 A N -1.196 121.575 122.820 -0.082 0.000 2.423 616 A HA 0.681 4.995 4.320 -0.010 0.000 0.246 616 A C 0.109 177.368 177.584 -0.543 0.000 1.278 616 A CA 0.127 51.983 52.037 -0.302 0.000 0.903 616 A CB 0.414 19.188 19.000 -0.376 0.000 0.997 616 A HN 0.628 nan 8.150 nan 0.000 0.510 617 Y N -1.423 118.823 120.300 -0.090 0.000 2.504 617 Y HA 0.486 5.030 4.550 -0.010 0.000 0.344 617 Y C -0.980 174.626 175.900 -0.491 0.000 1.023 617 Y CA -1.840 56.153 58.100 -0.179 0.000 1.020 617 Y CB 1.597 39.979 38.460 -0.130 0.000 1.282 617 Y HN 0.122 nan 8.280 nan 0.000 0.454 618 D N 2.413 122.740 120.400 -0.121 0.000 2.477 618 D HA 0.265 4.899 4.640 -0.010 0.000 0.239 618 D C -0.040 176.134 176.300 -0.209 0.000 1.102 618 D CA -0.323 53.542 54.000 -0.224 0.000 0.901 618 D CB 0.049 40.807 40.800 -0.071 0.000 1.026 618 D HN 0.518 nan 8.370 nan 0.000 0.515 619 F N 0.991 120.723 119.950 -0.363 0.000 2.546 619 F HA -0.089 4.432 4.527 -0.010 0.000 0.298 619 F C 2.355 177.885 175.800 -0.450 0.000 1.120 619 F CA 0.758 58.361 58.000 -0.661 0.000 1.456 619 F CB 0.134 38.713 39.000 -0.701 0.000 1.088 619 F HN 0.353 nan 8.300 nan 0.000 0.572 620 T N -4.031 110.438 114.554 -0.141 0.000 3.086 620 T HA 0.063 4.407 4.350 -0.010 0.000 0.250 620 T C 0.657 175.378 174.700 0.034 0.000 1.074 620 T CA -0.118 61.925 62.100 -0.096 0.000 0.988 620 T CB 0.003 68.856 68.868 -0.026 0.000 0.988 620 T HN 0.040 nan 8.240 nan 0.000 0.530 621 S N 1.776 117.493 115.700 0.028 0.000 2.554 621 S HA 0.421 4.885 4.470 -0.010 0.000 0.278 621 S C -1.903 172.744 174.600 0.079 0.000 1.242 621 S CA -1.593 56.627 58.200 0.033 0.000 1.051 621 S CB 1.373 64.597 63.200 0.039 0.000 0.986 621 S HN -0.016 nan 8.310 nan 0.000 0.502 622 P HA 0.068 nan 4.420 nan 0.000 0.222 622 P C 1.177 178.542 177.300 0.108 0.000 1.147 622 P CA 0.718 63.833 63.100 0.024 0.000 0.790 622 P CB -0.048 31.431 31.700 -0.369 0.000 0.780 623 G N -1.399 107.442 108.800 0.069 0.000 2.920 623 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.208 623 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.208 623 G C 0.127 175.128 174.900 0.168 0.000 1.159 623 G CA -0.330 44.831 45.100 0.102 0.000 0.784 623 G HN 0.188 nan 8.290 nan 0.000 0.535 624 F N 1.978 121.983 119.950 0.092 0.000 2.608 624 F HA 0.274 4.795 4.527 -0.010 0.000 0.380 624 F C 0.008 175.889 175.800 0.135 0.000 1.083 624 F CA -1.229 56.849 58.000 0.130 0.000 1.266 624 F CB 0.621 39.700 39.000 0.132 0.000 1.076 624 F HN -0.003 nan 8.300 nan 0.000 0.574 625 N N 6.767 125.030 118.700 -0.728 0.000 2.558 625 N HA 0.102 4.836 4.740 -0.010 0.000 0.242 625 N C 0.446 175.404 175.510 -0.921 0.000 0.979 625 N CA -0.500 52.214 53.050 -0.560 0.000 0.931 625 N CB 0.858 39.239 38.487 -0.176 0.000 1.122 625 N HN 0.803 nan 8.380 nan 0.000 0.508 626 L N 3.933 124.628 121.223 -0.880 0.000 2.191 626 L HA 0.109 4.443 4.340 -0.010 0.000 0.212 626 L C 1.130 177.667 176.870 -0.555 0.000 1.103 626 L CA 1.686 56.123 54.840 -0.672 0.000 0.769 626 L CB -0.566 41.267 42.059 -0.377 0.000 0.908 626 L HN 0.511 nan 8.230 nan 0.000 0.438 627 F N -0.218 119.470 119.950 -0.437 0.000 2.234 627 F HA -0.153 4.368 4.527 -0.010 0.000 0.299 627 F C 2.540 178.189 175.800 -0.251 0.000 1.087 627 F CA 1.461 59.222 58.000 -0.398 0.000 1.340 627 F CB -0.305 38.438 39.000 -0.428 0.000 1.031 627 F HN 0.232 nan 8.300 nan 0.000 0.500 628 E N 0.413 120.592 120.200 -0.035 0.000 2.072 628 E HA -0.157 4.187 4.350 -0.010 0.000 0.191 628 E C 2.267 178.927 176.600 0.101 0.000 0.985 628 E CA 1.229 57.657 56.400 0.048 0.000 0.801 628 E CB -0.024 29.740 29.700 0.107 0.000 0.750 628 E HN 0.194 nan 8.360 nan 0.000 0.452 629 V N 1.141 121.053 119.914 -0.004 0.000 2.295 629 V HA -0.248 3.866 4.120 -0.010 0.000 0.246 629 V C 2.370 178.564 176.094 0.167 0.000 1.049 629 V CA 2.038 64.405 62.300 0.112 0.000 1.024 629 V CB -0.502 31.293 31.823 -0.048 0.000 0.648 629 V HN 0.249 nan 8.190 nan 0.000 0.447 630 R N -0.202 120.271 120.500 -0.044 0.000 2.152 630 R HA -0.193 4.141 4.340 -0.010 0.000 0.232 630 R C 2.271 178.574 176.300 0.006 0.000 1.117 630 R CA 1.632 57.674 56.100 -0.098 0.000 0.981 630 R CB -0.181 29.881 30.300 -0.397 0.000 0.870 630 R HN 0.629 nan 8.270 nan 0.000 0.451 631 E N 0.706 120.925 120.200 0.031 0.000 2.318 631 E HA -0.056 4.288 4.350 -0.010 0.000 0.193 631 E C 1.053 177.683 176.600 0.050 0.000 0.998 631 E CA 0.537 56.957 56.400 0.033 0.000 0.859 631 E CB 0.390 30.100 29.700 0.017 0.000 0.812 631 E HN 0.164 nan 8.360 nan 0.000 0.492 632 K N -0.439 120.021 120.400 0.100 0.000 2.374 632 K HA 0.078 4.392 4.320 -0.010 0.000 0.196 632 K C -0.667 175.803 176.600 -0.216 0.000 1.023 632 K CA 0.045 56.321 56.287 -0.018 0.000 1.103 632 K CB 0.558 33.072 32.500 0.022 0.000 0.848 632 K HN 0.040 nan 8.250 nan 0.000 0.528 633 Y N 0.075 120.404 120.300 0.049 0.000 2.376 633 Y HA 0.027 4.571 4.550 -0.010 0.000 0.340 633 Y C 1.384 177.297 175.900 0.021 0.000 0.965 633 Y CA -0.901 57.217 58.100 0.031 0.000 1.078 633 Y CB 1.862 40.339 38.460 0.029 0.000 1.193 633 Y HN -0.044 nan 8.280 nan 0.000 0.452 634 S N 0.313 116.082 115.700 0.115 0.000 2.419 634 S HA -0.075 4.389 4.470 -0.010 0.000 0.233 634 S C 0.317 174.974 174.600 0.095 0.000 1.016 634 S CA 1.102 59.348 58.200 0.076 0.000 0.974 634 S CB -0.018 63.207 63.200 0.041 0.000 0.786 634 S HN 0.598 nan 8.310 nan 0.000 0.492 635 E N 2.017 122.295 120.200 0.130 0.000 2.969 635 E HA 0.267 4.611 4.350 -0.010 0.000 0.213 635 E C -1.956 174.722 176.600 0.130 0.000 1.107 635 E CA -2.319 54.142 56.400 0.101 0.000 1.007 635 E CB 1.243 30.981 29.700 0.063 0.000 1.326 635 E HN 0.401 nan 8.360 nan 0.000 0.432 636 P HA -0.152 nan 4.420 nan 0.000 0.218 636 P C 1.361 178.837 177.300 0.294 0.000 1.148 636 P CA 0.893 64.115 63.100 0.205 0.000 0.822 636 P CB 0.343 32.150 31.700 0.179 0.000 0.784 637 M N -0.164 119.579 119.600 0.238 0.000 2.175 637 M HA -0.082 4.392 4.480 -0.010 0.000 0.264 637 M C 1.526 177.881 176.300 0.091 0.000 1.063 637 M CA 1.503 56.892 55.300 0.148 0.000 1.119 637 M CB -1.421 31.173 32.600 -0.010 0.000 1.377 637 M HN -0.062 nan 8.290 nan 0.000 0.415 638 D N 0.393 120.822 120.400 0.048 0.000 2.149 638 D HA -0.001 4.633 4.640 -0.010 0.000 0.201 638 D C 1.993 178.306 176.300 0.022 0.000 0.972 638 D CA 1.332 55.337 54.000 0.008 0.000 0.835 638 D CB -0.086 40.702 40.800 -0.020 0.000 0.966 638 D HN 0.270 nan 8.370 nan 0.000 0.476 639 A N 1.266 124.087 122.820 0.003 0.000 1.902 639 A HA -0.045 4.269 4.320 -0.010 0.000 0.217 639 A C 2.328 179.974 177.584 0.103 0.000 1.181 639 A CA 2.118 54.108 52.037 -0.079 0.000 0.623 639 A CB -0.670 18.173 19.000 -0.261 0.000 0.818 639 A HN 0.226 nan 8.150 nan 0.000 0.443 640 A N -0.081 122.841 122.820 0.170 0.000 1.902 640 A HA 0.139 4.453 4.320 -0.010 0.000 0.217 640 A C 2.509 180.196 177.584 0.172 0.000 1.181 640 A CA 2.160 54.305 52.037 0.180 0.000 0.623 640 A CB -1.041 18.174 19.000 0.358 0.000 0.818 640 A HN 1.082 nan 8.150 nan 0.000 0.443 641 A N -0.527 122.480 122.820 0.312 0.000 1.933 641 A HA 0.116 4.430 4.320 -0.010 0.000 0.218 641 A C 2.392 180.078 177.584 0.169 0.000 1.175 641 A CA 1.897 54.106 52.037 0.286 0.000 0.628 641 A CB -1.348 17.738 19.000 0.143 0.000 0.814 641 A HN 0.756 nan 8.150 nan 0.000 0.444 642 G N -0.610 108.283 108.800 0.155 0.000 2.432 642 G HA2 -0.084 3.870 3.960 -0.010 0.000 0.219 642 G HA3 -0.084 3.870 3.960 -0.010 0.000 0.219 642 G C 1.477 176.422 174.900 0.077 0.000 1.135 642 G CA 1.175 46.419 45.100 0.239 0.000 0.767 642 G HN 0.314 nan 8.290 nan 0.000 0.550 643 V N 1.169 120.938 119.914 -0.242 0.000 2.295 643 V HA -0.201 3.913 4.120 -0.010 0.000 0.246 643 V C 3.185 178.879 176.094 -0.666 0.000 1.049 643 V CA 1.932 63.622 62.300 -1.016 0.000 1.024 643 V CB -0.481 30.757 31.823 -0.976 0.000 0.648 643 V HN 0.404 nan 8.190 nan 0.000 0.447 644 V N -2.070 117.668 119.914 -0.293 0.000 2.548 644 V HA -0.237 3.877 4.120 -0.010 0.000 0.249 644 V C 2.267 178.361 176.094 0.001 0.000 1.055 644 V CA 1.948 64.159 62.300 -0.149 0.000 1.065 644 V CB -1.283 30.498 31.823 -0.069 0.000 0.681 644 V HN 0.522 nan 8.190 nan 0.000 0.462 645 Y N 2.523 122.823 120.300 0.000 0.000 2.145 645 Y HA -0.192 4.352 4.550 -0.010 0.000 0.286 645 Y C 2.560 178.540 175.900 0.134 0.000 1.145 645 Y CA 2.280 60.437 58.100 0.096 0.000 1.148 645 Y CB -0.518 37.995 38.460 0.088 0.000 0.981 645 Y HN 0.419 nan 8.280 nan 0.000 0.507 646 N N -0.059 118.784 118.700 0.238 0.000 2.058 646 N HA -0.221 4.513 4.740 -0.010 0.000 0.191 646 N C 1.815 177.377 175.510 0.088 0.000 1.037 646 N CA 1.538 54.724 53.050 0.228 0.000 0.848 646 N CB -0.508 38.158 38.487 0.298 0.000 1.021 646 N HN 0.392 nan 8.380 nan 0.000 0.422 647 L N 0.566 121.770 121.223 -0.032 0.000 2.012 647 L HA -0.061 4.273 4.340 -0.010 0.000 0.210 647 L C 1.915 178.759 176.870 -0.042 0.000 1.073 647 L CA 1.578 56.359 54.840 -0.098 0.000 0.748 647 L CB -0.621 41.289 42.059 -0.248 0.000 0.891 647 L HN 0.323 nan 8.230 nan 0.000 0.431 648 L N -2.099 119.120 121.223 -0.006 0.000 2.072 648 L HA -0.233 4.101 4.340 -0.010 0.000 0.205 648 L C 2.498 179.380 176.870 0.021 0.000 1.079 648 L CA 1.570 56.446 54.840 0.061 0.000 0.752 648 L CB -0.889 41.234 42.059 0.106 0.000 0.906 648 L HN 0.567 nan 8.230 nan 0.000 0.436 649 W N 1.883 123.047 121.300 -0.228 0.000 2.358 649 W HA -0.195 4.459 4.660 -0.010 0.000 0.303 649 W C 1.912 178.361 176.519 -0.117 0.000 1.208 649 W CA 1.671 58.872 57.345 -0.240 0.000 1.274 649 W CB -0.255 28.923 29.460 -0.470 0.000 1.138 649 W HN 0.277 nan 8.180 nan 0.000 0.515 650 N N 0.229 118.887 118.700 -0.070 0.000 2.453 650 N HA -0.171 4.563 4.740 -0.010 0.000 0.183 650 N C 1.856 177.261 175.510 -0.175 0.000 1.041 650 N CA 1.310 54.294 53.050 -0.110 0.000 0.900 650 N CB -0.147 38.343 38.487 0.005 0.000 0.961 650 N HN 0.042 nan 8.380 nan 0.000 0.443 651 S N -0.354 115.252 115.700 -0.157 0.000 2.453 651 S HA 0.065 4.529 4.470 -0.010 0.000 0.231 651 S C 1.767 176.218 174.600 -0.248 0.000 1.005 651 S CA 0.844 58.957 58.200 -0.145 0.000 0.949 651 S CB -0.060 63.129 63.200 -0.019 0.000 0.774 651 S HN 0.432 nan 8.310 nan 0.000 0.510 652 G N 1.089 109.666 108.800 -0.372 0.000 2.225 652 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.254 652 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.254 652 G C 0.698 175.346 174.900 -0.420 0.000 0.988 652 G CA 0.438 45.272 45.100 -0.443 0.000 0.625 652 G HN 0.514 nan 8.290 nan 0.000 0.527 653 L N 0.694 121.744 121.223 -0.289 0.000 2.017 653 L HA -0.011 4.323 4.340 -0.010 0.000 0.208 653 L C 0.456 177.066 176.870 -0.432 0.000 1.073 653 L CA 2.040 56.738 54.840 -0.237 0.000 0.745 653 L CB -1.242 40.858 42.059 0.068 0.000 0.894 653 L HN 0.216 nan 8.230 nan 0.000 0.432 654 P HA -0.222 nan 4.420 nan 0.000 0.214 654 P C 1.429 178.567 177.300 -0.271 0.000 1.163 654 P CA 1.398 64.341 63.100 -0.262 0.000 0.883 654 P CB 0.061 31.805 31.700 0.072 0.000 0.788 655 E N 0.216 120.125 120.200 -0.485 0.000 2.085 655 E HA -0.271 4.073 4.350 -0.010 0.000 0.194 655 E C 2.093 178.504 176.600 -0.315 0.000 0.994 655 E CA 1.347 57.532 56.400 -0.357 0.000 0.801 655 E CB -0.286 29.095 29.700 -0.531 0.000 0.743 655 E HN 0.035 nan 8.360 nan 0.000 0.453 656 K N -0.513 119.603 120.400 -0.472 0.000 2.103 656 K HA -0.154 4.160 4.320 -0.010 0.000 0.207 656 K C 0.868 177.032 176.600 -0.727 0.000 1.048 656 K CA 1.404 57.311 56.287 -0.633 0.000 0.930 656 K CB -0.111 31.867 32.500 -0.870 0.000 0.716 656 K HN 0.119 nan 8.250 nan 0.000 0.444 657 F N 0.109 119.899 119.950 -0.267 0.000 2.668 657 F HA 0.308 4.829 4.527 -0.009 0.000 0.297 657 F C 1.143 176.893 175.800 -0.085 0.000 1.124 657 F CA 0.139 58.021 58.000 -0.196 0.000 1.353 657 F CB 0.736 39.548 39.000 -0.313 0.000 0.992 657 F HN 0.244 nan 8.300 nan 0.000 0.524 658 G N 0.143 108.959 108.800 0.027 0.000 2.153 658 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.252 658 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.252 658 G C 0.222 175.203 174.900 0.134 0.000 0.994 658 G CA 0.069 45.217 45.100 0.080 0.000 0.698 658 G HN 0.483 nan 8.290 nan 0.000 0.521 659 C N 1.422 120.816 119.300 0.157 0.000 2.415 659 C HA 0.713 5.167 4.460 -0.010 0.000 0.369 659 C C 1.350 176.514 174.990 0.290 0.000 1.279 659 C CA -1.046 58.106 59.018 0.223 0.000 1.886 659 C CB -0.352 27.555 27.740 0.279 0.000 2.468 659 C HN 0.527 nan 8.230 nan 0.000 0.553 660 R N 3.896 124.528 120.500 0.220 0.000 2.582 660 R HA 0.132 4.466 4.340 -0.010 0.000 0.271 660 R C 1.308 177.679 176.300 0.119 0.000 1.078 660 R CA -0.156 56.052 56.100 0.180 0.000 1.127 660 R CB 0.722 31.083 30.300 0.101 0.000 1.038 660 R HN 0.779 nan 8.270 nan 0.000 0.500 661 E N 1.190 121.298 120.200 -0.153 0.000 2.070 661 E HA -0.334 4.010 4.350 -0.010 0.000 0.197 661 E C 1.855 178.448 176.600 -0.011 0.000 1.004 661 E CA 1.608 57.760 56.400 -0.413 0.000 0.805 661 E CB 0.047 29.347 29.700 -0.667 0.000 0.744 661 E HN 0.518 nan 8.360 nan 0.000 0.451 662 Q N 0.140 119.932 119.800 -0.013 0.000 2.124 662 Q HA -0.140 4.194 4.340 -0.010 0.000 0.202 662 Q C 1.962 178.015 176.000 0.087 0.000 0.977 662 Q CA 1.827 57.647 55.803 0.028 0.000 0.850 662 Q CB 0.101 28.839 28.738 0.001 0.000 0.901 662 Q HN 0.174 nan 8.270 nan 0.000 0.429 663 T N 1.147 115.763 114.554 0.103 0.000 2.746 663 T HA -0.155 4.189 4.350 -0.010 0.000 0.267 663 T C 1.630 176.444 174.700 0.190 0.000 1.039 663 T CA 1.171 63.349 62.100 0.130 0.000 1.142 663 T CB -0.292 68.649 68.868 0.121 0.000 0.866 663 T HN 0.256 nan 8.240 nan 0.000 0.444 664 L N 1.086 122.442 121.223 0.223 0.000 2.017 664 L HA 0.022 4.356 4.340 -0.010 0.000 0.208 664 L C 2.166 179.254 176.870 0.363 0.000 1.073 664 L CA 1.526 56.541 54.840 0.291 0.000 0.745 664 L CB -0.872 41.353 42.059 0.278 0.000 0.894 664 L HN 0.159 nan 8.230 nan 0.000 0.432 665 L N -0.019 121.422 121.223 0.364 0.000 2.046 665 L HA -0.175 4.159 4.340 -0.010 0.000 0.208 665 L C 2.246 179.211 176.870 0.158 0.000 1.077 665 L CA 1.658 56.671 54.840 0.288 0.000 0.747 665 L CB -1.116 40.997 42.059 0.090 0.000 0.896 665 L HN 0.370 nan 8.230 nan 0.000 0.432 666 N N -0.742 118.039 118.700 0.136 0.000 2.120 666 N HA -0.243 4.491 4.740 -0.010 0.000 0.188 666 N C 1.828 177.404 175.510 0.111 0.000 1.024 666 N CA 1.675 54.778 53.050 0.088 0.000 0.852 666 N CB -0.598 37.939 38.487 0.083 0.000 1.003 666 N HN 0.448 nan 8.380 nan 0.000 0.424 667 F N 1.844 121.817 119.950 0.038 0.000 2.095 667 F HA -0.065 4.456 4.527 -0.010 0.000 0.298 667 F C 2.124 177.951 175.800 0.045 0.000 1.104 667 F CA 1.102 59.115 58.000 0.022 0.000 1.232 667 F CB -0.406 38.600 39.000 0.009 0.000 0.987 667 F HN -0.075 nan 8.300 nan 0.000 0.475 668 I N 0.038 120.632 120.570 0.040 0.000 2.208 668 I HA -0.333 3.832 4.170 -0.010 0.000 0.245 668 I C 2.330 178.377 176.117 -0.117 0.000 1.097 668 I CA 1.363 62.654 61.300 -0.015 0.000 1.363 668 I CB -0.537 37.579 38.000 0.193 0.000 1.051 668 I HN 0.209 nan 8.210 nan 0.000 0.413 669 L N -0.287 120.874 121.223 -0.102 0.000 2.156 669 L HA -0.153 4.181 4.340 -0.010 0.000 0.208 669 L C 2.647 179.402 176.870 -0.191 0.000 1.095 669 L CA 0.799 55.537 54.840 -0.171 0.000 0.770 669 L CB -0.532 41.460 42.059 -0.110 0.000 0.914 669 L HN 0.289 nan 8.230 nan 0.000 0.439 670 Q N -0.679 119.021 119.800 -0.167 0.000 2.119 670 Q HA -0.163 4.171 4.340 -0.010 0.000 0.201 670 Q C 2.463 178.338 176.000 -0.207 0.000 0.972 670 Q CA 1.435 57.142 55.803 -0.159 0.000 0.847 670 Q CB -0.470 28.201 28.738 -0.111 0.000 0.903 670 Q HN 0.560 nan 8.270 nan 0.000 0.433 671 C N 0.295 119.421 119.300 -0.290 0.000 2.453 671 C HA -0.092 4.362 4.460 -0.010 0.000 0.277 671 C C 2.838 177.825 174.990 -0.006 0.000 1.262 671 C CA 0.576 59.485 59.018 -0.181 0.000 1.718 671 C CB -0.868 26.749 27.740 -0.206 0.000 2.031 671 C HN 0.520 nan 8.230 nan 0.000 0.480 672 R N 0.747 121.123 120.500 -0.207 0.000 2.103 672 R HA -0.158 4.176 4.340 -0.010 0.000 0.242 672 R C 2.361 178.513 176.300 -0.247 0.000 1.142 672 R CA 1.563 57.343 56.100 -0.533 0.000 0.960 672 R CB -0.264 29.349 30.300 -1.144 0.000 0.858 672 R HN 0.532 nan 8.270 nan 0.000 0.439 673 R N -0.299 120.075 120.500 -0.210 0.000 2.159 673 R HA -0.103 4.231 4.340 -0.010 0.000 0.237 673 R C 1.898 178.128 176.300 -0.116 0.000 1.131 673 R CA 1.430 57.442 56.100 -0.147 0.000 0.982 673 R CB -0.096 30.128 30.300 -0.127 0.000 0.868 673 R HN 0.245 nan 8.270 nan 0.000 0.453 674 R N -0.785 119.624 120.500 -0.151 0.000 2.317 674 R HA 0.086 4.420 4.340 -0.010 0.000 0.208 674 R C -0.388 175.712 176.300 -0.333 0.000 0.914 674 R CA 0.048 56.014 56.100 -0.223 0.000 1.060 674 R CB 0.348 30.481 30.300 -0.279 0.000 1.015 674 R HN 0.119 nan 8.270 nan 0.000 0.498 675 Y N 0.778 121.052 120.300 -0.043 0.000 2.323 675 Y HA 0.267 4.811 4.550 -0.010 0.000 0.331 675 Y C 0.725 176.629 175.900 0.005 0.000 1.092 675 Y CA -0.843 57.262 58.100 0.008 0.000 1.150 675 Y CB 0.779 39.260 38.460 0.036 0.000 1.200 675 Y HN -0.256 nan 8.280 nan 0.000 0.472 676 R N 1.402 122.006 120.500 0.173 0.000 2.553 676 R HA 0.365 4.699 4.340 -0.010 0.000 0.263 676 R C -0.142 176.234 176.300 0.126 0.000 1.066 676 R CA -0.897 55.276 56.100 0.123 0.000 1.135 676 R CB 0.443 30.817 30.300 0.123 0.000 1.148 676 R HN 0.694 nan 8.270 nan 0.000 0.558 677 R N 1.045 121.601 120.500 0.094 0.000 4.496 677 R HA 0.132 4.466 4.340 -0.010 0.000 0.211 677 R C 0.140 176.503 176.300 0.106 0.000 1.738 677 R CA -0.176 55.979 56.100 0.092 0.000 1.528 677 R CB -0.353 29.989 30.300 0.071 0.000 1.414 677 R HN 0.314 nan 8.270 nan 0.000 0.812 678 V N -2.334 117.658 119.914 0.131 0.000 2.966 678 V HA 0.395 4.509 4.120 -0.010 0.000 0.317 678 V C -1.889 174.285 176.094 0.133 0.000 1.070 678 V CA -2.187 60.196 62.300 0.139 0.000 1.008 678 V CB 1.656 33.589 31.823 0.182 0.000 1.070 678 V HN 0.106 nan 8.190 nan 0.000 0.457 679 P HA -0.093 nan 4.420 nan 0.000 0.215 679 P C 0.741 178.136 177.300 0.158 0.000 1.153 679 P CA 1.832 65.004 63.100 0.120 0.000 0.853 679 P CB 0.043 31.790 31.700 0.079 0.000 0.788 680 Y N -2.312 117.968 120.300 -0.033 0.000 2.678 680 Y HA 0.206 4.750 4.550 -0.010 0.000 0.274 680 Y C 0.930 176.693 175.900 -0.228 0.000 1.114 680 Y CA 0.343 58.361 58.100 -0.137 0.000 1.274 680 Y CB -0.304 37.942 38.460 -0.357 0.000 1.438 680 Y HN -0.158 nan 8.280 nan 0.000 0.493 681 H N 2.077 121.068 119.070 -0.131 0.000 3.001 681 H HA 0.173 4.723 4.556 -0.009 0.000 0.248 681 H C -0.614 174.703 175.328 -0.019 0.000 1.663 681 H CA -0.113 55.778 56.048 -0.261 0.000 1.258 681 H CB -0.969 28.447 29.762 -0.577 0.000 1.547 681 H HN 0.405 nan 8.280 nan 0.000 0.557 682 N N -1.247 117.463 118.700 0.017 0.000 2.671 682 N HA 0.029 4.763 4.740 -0.010 0.000 0.303 682 N C 0.728 176.133 175.510 -0.176 0.000 1.277 682 N CA -0.902 52.184 53.050 0.060 0.000 0.933 682 N CB 0.236 38.757 38.487 0.057 0.000 1.190 682 N HN 0.023 nan 8.380 nan 0.000 0.600 683 F N -0.194 119.481 119.950 -0.459 0.000 2.154 683 F HA -0.144 4.377 4.527 -0.010 0.000 0.301 683 F C 1.352 176.812 175.800 -0.567 0.000 1.087 683 F CA 1.333 58.890 58.000 -0.737 0.000 1.274 683 F CB -0.527 38.121 39.000 -0.588 0.000 1.009 683 F HN 0.526 nan 8.300 nan 0.000 0.485 684 Y N -1.645 118.497 120.300 -0.264 0.000 2.274 684 Y HA -0.276 4.268 4.550 -0.010 0.000 0.290 684 Y C 2.649 178.390 175.900 -0.265 0.000 1.145 684 Y CA 1.381 59.303 58.100 -0.296 0.000 1.203 684 Y CB -0.858 37.500 38.460 -0.171 0.000 0.984 684 Y HN 0.218 nan 8.280 nan 0.000 0.533 685 H N 0.494 119.400 119.070 -0.273 0.000 2.353 685 H HA -0.143 4.407 4.556 -0.010 0.000 0.300 685 H C 2.161 177.251 175.328 -0.397 0.000 1.090 685 H CA 2.074 57.843 56.048 -0.466 0.000 1.327 685 H CB -0.478 28.851 29.762 -0.722 0.000 1.383 685 H HN 0.177 nan 8.280 nan 0.000 0.508 686 V N -1.622 117.884 119.914 -0.679 0.000 2.667 686 V HA -0.062 4.052 4.120 -0.010 0.000 0.252 686 V C 2.275 178.056 176.094 -0.521 0.000 1.065 686 V CA 1.272 63.213 62.300 -0.597 0.000 1.083 686 V CB -0.918 30.563 31.823 -0.570 0.000 0.692 686 V HN 0.295 nan 8.190 nan 0.000 0.468 687 V N 1.715 121.239 119.914 -0.650 0.000 2.358 687 V HA -0.240 3.874 4.120 -0.010 0.000 0.246 687 V C 2.553 178.470 176.094 -0.295 0.000 1.047 687 V CA 2.637 64.623 62.300 -0.522 0.000 1.035 687 V CB -0.777 30.690 31.823 -0.594 0.000 0.658 687 V HN 0.731 nan 8.190 nan 0.000 0.452 688 D N 0.051 120.303 120.400 -0.248 0.000 2.097 688 D HA -0.156 4.478 4.640 -0.010 0.000 0.195 688 D C 2.009 178.179 176.300 -0.217 0.000 0.989 688 D CA 1.580 55.496 54.000 -0.140 0.000 0.827 688 D CB -0.116 40.604 40.800 -0.133 0.000 0.966 688 D HN 0.198 nan 8.370 nan 0.000 0.456 689 V N -0.026 119.680 119.914 -0.347 0.000 2.343 689 V HA -0.263 3.851 4.120 -0.010 0.000 0.247 689 V C 2.818 178.781 176.094 -0.218 0.000 1.051 689 V CA 1.615 63.734 62.300 -0.303 0.000 1.036 689 V CB -0.592 31.003 31.823 -0.380 0.000 0.654 689 V HN 0.546 nan 8.190 nan 0.000 0.451 690 C N -0.345 118.840 119.300 -0.192 0.000 2.436 690 C HA -0.199 4.255 4.460 -0.010 0.000 0.277 690 C C 2.874 177.812 174.990 -0.086 0.000 1.241 690 C CA 1.804 60.751 59.018 -0.119 0.000 1.721 690 C CB -0.906 26.767 27.740 -0.113 0.000 2.043 690 C HN 0.632 nan 8.230 nan 0.000 0.472 691 Q N 0.031 119.765 119.800 -0.109 0.000 2.124 691 Q HA -0.150 4.184 4.340 -0.010 0.000 0.202 691 Q C 2.128 178.106 176.000 -0.036 0.000 0.977 691 Q CA 2.585 58.343 55.803 -0.074 0.000 0.850 691 Q CB -0.642 28.055 28.738 -0.069 0.000 0.901 691 Q HN 0.721 nan 8.270 nan 0.000 0.429 692 T N 1.742 116.228 114.554 -0.113 0.000 2.777 692 T HA -0.065 4.279 4.350 -0.010 0.000 0.266 692 T C 1.991 176.373 174.700 -0.530 0.000 1.040 692 T CA 0.987 62.928 62.100 -0.265 0.000 1.141 692 T CB -0.158 68.539 68.868 -0.285 0.000 0.868 692 T HN 0.236 nan 8.240 nan 0.000 0.444 693 L N 0.330 121.342 121.223 -0.352 0.000 2.083 693 L HA -0.134 4.200 4.340 -0.010 0.000 0.209 693 L C 2.704 179.510 176.870 -0.105 0.000 1.083 693 L CA 1.293 55.970 54.840 -0.271 0.000 0.752 693 L CB -0.650 41.332 42.059 -0.128 0.000 0.899 693 L HN 0.408 nan 8.230 nan 0.000 0.433 694 H N 0.502 119.527 119.070 -0.076 0.000 2.352 694 H HA -0.177 4.372 4.556 -0.010 0.000 0.299 694 H C 2.254 177.648 175.328 0.110 0.000 1.097 694 H CA 2.212 58.306 56.048 0.076 0.000 1.311 694 H CB 0.049 29.875 29.762 0.107 0.000 1.377 694 H HN 0.431 nan 8.280 nan 0.000 0.504 695 T N -1.829 112.879 114.554 0.256 0.000 2.867 695 T HA -0.142 4.202 4.350 -0.010 0.000 0.268 695 T C 2.093 177.064 174.700 0.452 0.000 1.057 695 T CA 1.231 63.528 62.100 0.327 0.000 1.136 695 T CB -0.968 68.090 68.868 0.317 0.000 0.874 695 T HN 0.491 nan 8.240 nan 0.000 0.466 696 Y N 1.043 121.448 120.300 0.175 0.000 2.220 696 Y HA 0.113 4.657 4.550 -0.010 0.000 0.291 696 Y C 2.573 178.375 175.900 -0.162 0.000 1.129 696 Y CA 0.311 58.422 58.100 0.019 0.000 1.161 696 Y CB -0.192 38.181 38.460 -0.145 0.000 0.997 696 Y HN 0.157 nan 8.280 nan 0.000 0.522 697 L N -1.397 119.729 121.223 -0.161 0.000 2.027 697 L HA -0.228 4.106 4.340 -0.010 0.000 0.206 697 L C 1.739 178.197 176.870 -0.687 0.000 1.074 697 L CA 1.640 56.139 54.840 -0.568 0.000 0.745 697 L CB -0.539 40.930 42.059 -0.983 0.000 0.898 697 L HN 0.288 nan 8.230 nan 0.000 0.433 698 Y N -1.873 118.397 120.300 -0.050 0.000 2.464 698 Y HA 0.001 4.545 4.550 -0.010 0.000 0.288 698 Y C 2.661 178.601 175.900 0.067 0.000 1.133 698 Y CA 0.575 58.656 58.100 -0.031 0.000 1.223 698 Y CB -0.218 38.151 38.460 -0.152 0.000 1.187 698 Y HN -0.060 nan 8.280 nan 0.000 0.539 699 T N -0.798 113.901 114.554 0.241 0.000 2.937 699 T HA -0.034 4.310 4.350 -0.010 0.000 0.260 699 T C 2.031 176.911 174.700 0.300 0.000 1.051 699 T CA 1.289 63.502 62.100 0.188 0.000 1.141 699 T CB -0.504 68.391 68.868 0.045 0.000 0.879 699 T HN 0.515 nan 8.240 nan 0.000 0.459 700 G N 0.726 109.782 108.800 0.427 0.000 2.985 700 G HA2 0.077 4.031 3.960 -0.010 0.000 0.209 700 G HA3 0.077 4.031 3.960 -0.010 0.000 0.209 700 G C 0.528 175.516 174.900 0.148 0.000 1.165 700 G CA -0.019 45.327 45.100 0.410 0.000 0.776 700 G HN 0.506 nan 8.290 nan 0.000 0.541 701 K N -1.464 118.990 120.400 0.091 0.000 3.407 701 K HA -0.259 4.055 4.320 -0.010 0.000 0.312 701 K C 1.683 178.257 176.600 -0.044 0.000 1.302 701 K CA 0.426 56.735 56.287 0.037 0.000 0.931 701 K CB -1.719 30.832 32.500 0.086 0.000 1.257 701 K HN 0.389 nan 8.250 nan 0.000 0.454 702 A N 1.117 123.850 122.820 -0.146 0.000 2.121 702 A HA -0.105 4.209 4.320 -0.010 0.000 0.218 702 A C 2.087 179.562 177.584 -0.182 0.000 1.154 702 A CA 1.663 53.560 52.037 -0.232 0.000 0.679 702 A CB -0.406 18.310 19.000 -0.474 0.000 0.795 702 A HN 0.553 nan 8.150 nan 0.000 0.458 703 S N 0.163 115.729 115.700 -0.224 0.000 2.442 703 S HA -0.178 4.286 4.470 -0.010 0.000 0.236 703 S C 1.348 175.938 174.600 -0.017 0.000 1.007 703 S CA 1.289 59.382 58.200 -0.179 0.000 0.965 703 S CB -0.457 62.575 63.200 -0.280 0.000 0.773 703 S HN 0.696 nan 8.310 nan 0.000 0.504 704 E N 0.853 121.058 120.200 0.008 0.000 2.409 704 E HA 0.068 4.412 4.350 -0.010 0.000 0.198 704 E C 1.352 178.016 176.600 0.107 0.000 1.024 704 E CA 0.733 57.173 56.400 0.067 0.000 0.861 704 E CB -0.256 29.487 29.700 0.072 0.000 0.788 704 E HN 0.605 nan 8.360 nan 0.000 0.521 705 L N 0.316 121.585 121.223 0.076 0.000 2.607 705 L HA 0.223 4.557 4.340 -0.010 0.000 0.228 705 L C 0.486 177.499 176.870 0.238 0.000 1.123 705 L CA 0.037 54.963 54.840 0.142 0.000 0.890 705 L CB 0.230 42.213 42.059 -0.127 0.000 1.103 705 L HN -0.002 nan 8.230 nan 0.000 0.468 706 L N -1.365 119.944 121.223 0.144 0.000 2.283 706 L HA 0.495 4.829 4.340 -0.010 0.000 0.259 706 L C 0.306 177.252 176.870 0.127 0.000 1.027 706 L CA -0.803 54.123 54.840 0.144 0.000 0.828 706 L CB 2.071 44.184 42.059 0.090 0.000 1.380 706 L HN -0.067 nan 8.230 nan 0.000 0.425 707 T N -3.939 110.691 114.554 0.126 0.000 2.874 707 T HA 0.220 4.564 4.350 -0.010 0.000 0.281 707 T C 0.709 175.498 174.700 0.147 0.000 0.994 707 T CA -0.593 61.578 62.100 0.118 0.000 1.015 707 T CB 1.259 70.179 68.868 0.088 0.000 1.028 707 T HN 0.658 nan 8.240 nan 0.000 0.523 708 E N -0.206 120.111 120.200 0.195 0.000 2.153 708 E HA -0.087 4.257 4.350 -0.010 0.000 0.194 708 E C 1.846 178.645 176.600 0.332 0.000 0.988 708 E CA 0.634 57.210 56.400 0.292 0.000 0.811 708 E CB -0.218 29.669 29.700 0.313 0.000 0.746 708 E HN 0.527 nan 8.360 nan 0.000 0.466 709 L N 1.685 123.014 121.223 0.178 0.000 2.046 709 L HA -0.178 4.156 4.340 -0.010 0.000 0.208 709 L C 1.828 178.661 176.870 -0.061 0.000 1.077 709 L CA 1.834 56.505 54.840 -0.282 0.000 0.747 709 L CB -0.197 41.665 42.059 -0.327 0.000 0.896 709 L HN 0.008 nan 8.230 nan 0.000 0.432 710 E N -1.367 118.867 120.200 0.057 0.000 2.106 710 E HA -0.218 4.126 4.350 -0.010 0.000 0.192 710 E C 2.263 178.906 176.600 0.072 0.000 0.984 710 E CA 1.464 57.910 56.400 0.077 0.000 0.806 710 E CB -0.314 29.458 29.700 0.120 0.000 0.750 710 E HN 0.589 nan 8.360 nan 0.000 0.458 711 C N 0.365 119.734 119.300 0.114 0.000 2.429 711 C HA -0.149 4.306 4.460 -0.010 0.000 0.277 711 C C 2.509 177.608 174.990 0.182 0.000 1.262 711 C CA 0.525 59.615 59.018 0.120 0.000 1.733 711 C CB -0.884 26.962 27.740 0.177 0.000 2.010 711 C HN 0.498 nan 8.230 nan 0.000 0.483 712 Y N 1.734 122.082 120.300 0.080 0.000 2.145 712 Y HA -0.170 4.374 4.550 -0.009 0.000 0.286 712 Y C 2.352 178.277 175.900 0.042 0.000 1.145 712 Y CA 1.709 59.855 58.100 0.077 0.000 1.148 712 Y CB -0.748 37.738 38.460 0.044 0.000 0.981 712 Y HN 0.137 nan 8.280 nan 0.000 0.507 713 V N 0.209 120.066 119.914 -0.094 0.000 2.407 713 V HA -0.275 3.839 4.120 -0.010 0.000 0.248 713 V C 2.419 178.466 176.094 -0.078 0.000 1.055 713 V CA 1.724 63.934 62.300 -0.148 0.000 1.049 713 V CB -0.989 30.762 31.823 -0.120 0.000 0.662 713 V HN 0.462 nan 8.190 nan 0.000 0.455 714 L N -0.389 120.816 121.223 -0.029 0.000 2.046 714 L HA -0.125 4.209 4.340 -0.010 0.000 0.208 714 L C 2.164 179.024 176.870 -0.016 0.000 1.077 714 L CA 1.867 56.698 54.840 -0.015 0.000 0.747 714 L CB -0.488 41.565 42.059 -0.010 0.000 0.896 714 L HN 0.205 nan 8.230 nan 0.000 0.432 715 L N -2.036 119.185 121.223 -0.002 0.000 2.093 715 L HA -0.169 4.165 4.340 -0.010 0.000 0.208 715 L C 2.407 179.278 176.870 0.002 0.000 1.085 715 L CA 0.773 55.626 54.840 0.022 0.000 0.755 715 L CB -0.606 41.514 42.059 0.101 0.000 0.904 715 L HN 0.088 nan 8.230 nan 0.000 0.435 716 V N -0.514 119.346 119.914 -0.091 0.000 2.358 716 V HA -0.266 3.848 4.120 -0.010 0.000 0.246 716 V C 2.548 178.680 176.094 0.064 0.000 1.047 716 V CA 2.301 64.548 62.300 -0.089 0.000 1.035 716 V CB -0.659 30.915 31.823 -0.415 0.000 0.658 716 V HN 0.472 nan 8.190 nan 0.000 0.452 717 T N 0.426 114.997 114.554 0.028 0.000 2.803 717 T HA -0.173 4.171 4.350 -0.010 0.000 0.269 717 T C 2.044 176.817 174.700 0.121 0.000 1.052 717 T CA 1.461 63.611 62.100 0.085 0.000 1.136 717 T CB -0.416 68.484 68.868 0.053 0.000 0.864 717 T HN 0.576 nan 8.240 nan 0.000 0.467 718 A N 1.376 124.235 122.820 0.065 0.000 1.940 718 A HA -0.023 4.291 4.320 -0.010 0.000 0.219 718 A C 2.220 179.907 177.584 0.171 0.000 1.176 718 A CA 1.229 53.299 52.037 0.056 0.000 0.631 718 A CB -0.796 18.177 19.000 -0.046 0.000 0.814 718 A HN 0.518 nan 8.150 nan 0.000 0.446 719 L N -0.291 121.010 121.223 0.129 0.000 2.291 719 L HA -0.078 4.256 4.340 -0.010 0.000 0.214 719 L C 2.115 179.087 176.870 0.170 0.000 1.120 719 L CA 1.132 56.033 54.840 0.101 0.000 0.799 719 L CB -0.191 41.944 42.059 0.127 0.000 0.925 719 L HN 0.469 nan 8.230 nan 0.000 0.446 720 V N -4.588 115.447 119.914 0.201 0.000 3.643 720 V HA -0.015 4.099 4.120 -0.010 0.000 0.280 720 V C 2.217 178.383 176.094 0.120 0.000 1.351 720 V CA 0.227 62.623 62.300 0.159 0.000 1.073 720 V CB -0.721 31.201 31.823 0.165 0.000 0.863 720 V HN 0.494 nan 8.190 nan 0.000 0.436 721 H N -0.043 119.074 119.070 0.078 0.000 2.518 721 H HA -0.042 4.508 4.556 -0.010 0.000 0.289 721 H C 0.361 175.593 175.328 -0.160 0.000 1.051 721 H CA 1.600 57.669 56.048 0.035 0.000 1.280 721 H CB 0.082 29.878 29.762 0.057 0.000 1.380 721 H HN 0.483 nan 8.280 nan 0.000 0.566 722 D N 0.732 120.728 120.400 -0.674 0.000 2.599 722 D HA 0.199 4.833 4.640 -0.010 0.000 0.249 722 D C 0.179 176.158 176.300 -0.536 0.000 1.313 722 D CA -0.357 53.138 54.000 -0.842 0.000 0.815 722 D CB 0.462 41.114 40.800 -0.245 0.000 1.077 722 D HN 0.236 nan 8.370 nan 0.000 0.492 723 L N 1.270 122.201 121.223 -0.487 0.000 2.640 723 L HA -0.097 4.238 4.340 -0.010 0.000 0.280 723 L C 0.949 177.713 176.870 -0.177 0.000 1.229 723 L CA 0.608 55.115 54.840 -0.555 0.000 0.919 723 L CB 0.048 41.912 42.059 -0.325 0.000 1.168 723 L HN 0.066 nan 8.230 nan 0.000 0.496 724 D N 0.507 120.727 120.400 -0.300 0.000 2.945 724 D HA -0.257 4.377 4.640 -0.010 0.000 0.225 724 D C 0.391 176.805 176.300 0.189 0.000 1.158 724 D CA 0.689 54.689 54.000 -0.000 0.000 0.805 724 D CB -0.868 39.997 40.800 0.109 0.000 1.098 724 D HN 0.551 nan 8.370 nan 0.000 0.426 725 H N 0.588 119.741 119.070 0.137 0.000 2.928 725 H HA 0.051 4.602 4.556 -0.009 0.000 0.338 725 H C 1.226 176.651 175.328 0.161 0.000 1.047 725 H CA 0.454 56.626 56.048 0.206 0.000 1.435 725 H CB 0.668 30.529 29.762 0.165 0.000 1.428 725 H HN 0.126 nan 8.280 nan 0.000 0.590 726 M N 3.460 123.192 119.600 0.219 0.000 2.419 726 M HA 0.114 4.588 4.480 -0.010 0.000 0.252 726 M C 1.358 177.787 176.300 0.215 0.000 1.143 726 M CA 0.657 56.069 55.300 0.187 0.000 0.985 726 M CB -0.205 32.448 32.600 0.089 0.000 1.489 726 M HN 0.948 nan 8.290 nan 0.000 0.484 727 G N 1.309 110.411 108.800 0.503 0.000 2.157 727 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.248 727 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.248 727 G C 0.051 175.105 174.900 0.256 0.000 0.979 727 G CA 0.312 45.634 45.100 0.371 0.000 0.650 727 G HN 0.541 nan 8.290 nan 0.000 0.529 728 V N -1.804 118.190 119.914 0.134 0.000 2.876 728 V HA 0.870 4.984 4.120 -0.010 0.000 0.312 728 V C 0.043 176.195 176.094 0.097 0.000 1.085 728 V CA -0.925 61.329 62.300 -0.077 0.000 0.945 728 V CB 1.750 33.104 31.823 -0.783 0.000 1.017 728 V HN 0.651 nan 8.190 nan 0.000 0.428 729 N N 2.484 121.279 118.700 0.159 0.000 2.364 729 N HA 0.281 5.015 4.740 -0.010 0.000 0.264 729 N C 0.572 176.235 175.510 0.254 0.000 1.263 729 N CA -0.435 52.743 53.050 0.213 0.000 0.959 729 N CB -0.166 38.440 38.487 0.198 0.000 1.204 729 N HN 0.593 nan 8.380 nan 0.000 0.550 730 N N -0.501 118.335 118.700 0.227 0.000 2.149 730 N HA -0.179 4.555 4.740 -0.010 0.000 0.188 730 N C 1.422 177.058 175.510 0.209 0.000 1.019 730 N CA 1.118 54.312 53.050 0.240 0.000 0.857 730 N CB -0.654 37.901 38.487 0.114 0.000 0.997 730 N HN 0.676 nan 8.380 nan 0.000 0.426 731 S N 0.135 115.899 115.700 0.107 0.000 2.370 731 S HA -0.142 4.322 4.470 -0.010 0.000 0.226 731 S C 1.800 176.403 174.600 0.005 0.000 1.033 731 S CA 0.792 59.006 58.200 0.024 0.000 1.011 731 S CB -0.462 62.707 63.200 -0.052 0.000 0.852 731 S HN 0.360 nan 8.310 nan 0.000 0.457 732 F N 1.090 120.955 119.950 -0.142 0.000 2.126 732 F HA -0.139 4.385 4.527 -0.006 0.000 0.299 732 F C 1.767 177.427 175.800 -0.233 0.000 1.096 732 F CA 1.820 59.677 58.000 -0.239 0.000 1.255 732 F CB -0.682 38.116 39.000 -0.338 0.000 0.997 732 F HN 0.306 nan 8.300 nan 0.000 0.479 733 Y N 0.188 120.563 120.300 0.125 0.000 2.224 733 Y HA -0.224 4.319 4.550 -0.012 0.000 0.289 733 Y C 2.294 178.135 175.900 -0.099 0.000 1.146 733 Y CA 1.652 59.764 58.100 0.019 0.000 1.182 733 Y CB -0.587 37.889 38.460 0.026 0.000 0.983 733 Y HN 0.081 nan 8.280 nan 0.000 0.524 734 L N -0.455 120.798 121.223 0.050 0.000 2.095 734 L HA -0.152 4.182 4.340 -0.010 0.000 0.204 734 L C 2.163 178.973 176.870 -0.101 0.000 1.080 734 L CA 1.276 56.105 54.840 -0.019 0.000 0.759 734 L CB -0.494 41.561 42.059 -0.007 0.000 0.914 734 L HN 0.073 nan 8.230 nan 0.000 0.439 735 K N -0.121 120.179 120.400 -0.166 0.000 2.148 735 K HA -0.114 4.200 4.320 -0.010 0.000 0.204 735 K C 1.818 178.256 176.600 -0.271 0.000 1.050 735 K CA 1.801 57.961 56.287 -0.211 0.000 0.942 735 K CB -0.173 32.181 32.500 -0.243 0.000 0.724 735 K HN 0.413 nan 8.250 nan 0.000 0.446 736 T N -1.986 112.331 114.554 -0.396 0.000 3.086 736 T HA 0.056 4.400 4.350 -0.010 0.000 0.250 736 T C -0.205 174.362 174.700 -0.221 0.000 1.074 736 T CA -0.164 61.697 62.100 -0.399 0.000 0.988 736 T CB -0.018 68.412 68.868 -0.729 0.000 0.988 736 T HN 0.030 nan 8.240 nan 0.000 0.530 737 D N 2.163 122.473 120.400 -0.149 0.000 2.772 737 D HA -0.144 4.490 4.640 -0.010 0.000 0.233 737 D C 0.204 176.476 176.300 -0.047 0.000 1.143 737 D CA 1.059 55.011 54.000 -0.078 0.000 0.700 737 D CB -1.844 38.914 40.800 -0.070 0.000 1.076 737 D HN 0.817 nan 8.370 nan 0.000 0.430 738 S N -1.575 114.110 115.700 -0.025 0.000 2.585 738 S HA 0.393 4.857 4.470 -0.010 0.000 0.273 738 S C -1.292 173.346 174.600 0.062 0.000 1.339 738 S CA -1.090 57.140 58.200 0.051 0.000 1.028 738 S CB 1.861 65.165 63.200 0.174 0.000 0.906 738 S HN -0.171 nan 8.310 nan 0.000 0.528 739 P HA -0.130 nan 4.420 nan 0.000 0.216 739 P C 1.604 178.903 177.300 -0.001 0.000 1.153 739 P CA 0.573 63.683 63.100 0.017 0.000 0.858 739 P CB -0.020 31.688 31.700 0.012 0.000 0.789 740 L N -0.561 120.661 121.223 -0.002 0.000 2.131 740 L HA -0.011 4.323 4.340 -0.010 0.000 0.210 740 L C 2.178 178.989 176.870 -0.098 0.000 1.092 740 L CA 2.201 56.972 54.840 -0.116 0.000 0.759 740 L CB -1.559 40.317 42.059 -0.304 0.000 0.903 740 L HN -0.057 nan 8.230 nan 0.000 0.435 741 G N -0.491 108.321 108.800 0.020 0.000 2.402 741 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.216 741 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.216 741 G C 1.625 176.521 174.900 -0.006 0.000 1.162 741 G CA 0.949 46.067 45.100 0.031 0.000 0.777 741 G HN 0.451 nan 8.290 nan 0.000 0.539 742 I N 0.146 120.712 120.570 -0.006 0.000 2.226 742 I HA -0.124 4.040 4.170 -0.010 0.000 0.245 742 I C 2.559 178.662 176.117 -0.024 0.000 1.100 742 I CA 0.593 61.883 61.300 -0.016 0.000 1.374 742 I CB -0.191 37.801 38.000 -0.014 0.000 1.057 742 I HN 0.173 nan 8.210 nan 0.000 0.413 743 L N 0.345 121.548 121.223 -0.032 0.000 2.046 743 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 743 L C 2.545 179.391 176.870 -0.040 0.000 1.077 743 L CA 1.857 56.674 54.840 -0.037 0.000 0.747 743 L CB -0.650 41.381 42.059 -0.047 0.000 0.896 743 L HN 0.061 nan 8.230 nan 0.000 0.432 744 S N -1.026 114.641 115.700 -0.054 0.000 2.368 744 S HA -0.211 4.253 4.470 -0.010 0.000 0.225 744 S C 2.103 176.684 174.600 -0.032 0.000 1.030 744 S CA 1.451 59.620 58.200 -0.051 0.000 0.999 744 S CB -0.542 62.617 63.200 -0.070 0.000 0.844 744 S HN 0.660 nan 8.310 nan 0.000 0.459 745 S N 1.473 117.158 115.700 -0.026 0.000 2.356 745 S HA -0.065 4.399 4.470 -0.010 0.000 0.223 745 S C 2.066 176.656 174.600 -0.017 0.000 1.032 745 S CA 1.237 59.426 58.200 -0.019 0.000 1.005 745 S CB -0.495 62.695 63.200 -0.017 0.000 0.867 745 S HN 0.526 nan 8.310 nan 0.000 0.449 746 A N 0.974 123.783 122.820 -0.018 0.000 1.969 746 A HA -0.019 4.295 4.320 -0.010 0.000 0.218 746 A C 2.360 179.935 177.584 -0.015 0.000 1.169 746 A CA 1.988 54.016 52.037 -0.016 0.000 0.635 746 A CB -0.907 18.083 19.000 -0.016 0.000 0.810 746 A HN 0.793 nan 8.150 nan 0.000 0.445 747 S N -1.951 113.739 115.700 -0.017 0.000 2.496 747 S HA 0.353 4.817 4.470 -0.010 0.000 0.224 747 S C 1.373 175.965 174.600 -0.012 0.000 0.996 747 S CA 1.060 59.251 58.200 -0.015 0.000 0.927 747 S CB -0.304 62.885 63.200 -0.019 0.000 0.774 747 S HN 1.945 nan 8.310 nan 0.000 0.524 748 G N 0.910 109.702 108.800 -0.013 0.000 2.142 748 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.225 748 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.225 748 G C -0.316 174.579 174.900 -0.008 0.000 1.015 748 G CA -0.041 45.054 45.100 -0.009 0.000 0.716 748 G HN 0.739 nan 8.290 nan 0.000 0.508 749 N N -0.558 118.134 118.700 -0.012 0.000 2.461 749 N HA 0.526 5.260 4.740 -0.010 0.000 0.284 749 N C 0.803 176.304 175.510 -0.015 0.000 1.049 749 N CA -0.704 52.340 53.050 -0.011 0.000 0.889 749 N CB 0.738 39.217 38.487 -0.013 0.000 1.365 749 N HN 0.013 nan 8.380 nan 0.000 0.499 750 N N 0.288 118.985 118.700 -0.005 0.000 2.463 750 N HA 0.019 4.753 4.740 -0.010 0.000 0.181 750 N C -0.409 175.099 175.510 -0.003 0.000 1.078 750 N CA 0.371 53.419 53.050 -0.003 0.000 0.902 750 N CB 0.414 38.906 38.487 0.008 0.000 0.970 750 N HN 0.326 nan 8.380 nan 0.000 0.451 751 S N 0.729 116.426 115.700 -0.005 0.000 4.183 751 S HA 0.087 4.551 4.470 -0.010 0.000 0.195 751 S C 1.519 176.085 174.600 -0.057 0.000 1.421 751 S CA -0.345 57.852 58.200 -0.005 0.000 0.920 751 S CB -0.192 63.018 63.200 0.017 0.000 1.525 751 S HN 0.018 nan 8.310 nan 0.000 0.447 752 V N 2.108 121.969 119.914 -0.088 0.000 2.222 752 V HA -0.289 3.825 4.120 -0.010 0.000 0.252 752 V C 2.209 178.128 176.094 -0.291 0.000 1.060 752 V CA 2.048 64.231 62.300 -0.195 0.000 1.027 752 V CB -0.737 30.940 31.823 -0.243 0.000 0.644 752 V HN 0.656 nan 8.190 nan 0.000 0.448 753 L N -0.724 120.312 121.223 -0.312 0.000 2.056 753 L HA -0.148 4.186 4.340 -0.010 0.000 0.207 753 L C 2.647 179.132 176.870 -0.642 0.000 1.078 753 L CA 1.390 55.938 54.840 -0.488 0.000 0.749 753 L CB -0.602 41.246 42.059 -0.352 0.000 0.901 753 L HN 0.324 nan 8.230 nan 0.000 0.433 754 E N -0.202 119.860 120.200 -0.230 0.000 2.118 754 E HA -0.180 4.164 4.350 -0.010 0.000 0.195 754 E C 2.202 178.784 176.600 -0.030 0.000 0.992 754 E CA 1.057 57.449 56.400 -0.013 0.000 0.804 754 E CB -0.364 29.404 29.700 0.114 0.000 0.741 754 E HN 0.190 nan 8.360 nan 0.000 0.458 755 V N 0.429 120.308 119.914 -0.058 0.000 2.427 755 V HA -0.242 3.872 4.120 -0.010 0.000 0.248 755 V C 2.150 178.227 176.094 -0.028 0.000 1.051 755 V CA 1.968 64.254 62.300 -0.022 0.000 1.048 755 V CB -0.519 31.289 31.823 -0.026 0.000 0.666 755 V HN 0.342 nan 8.190 nan 0.000 0.456 756 H N 0.034 118.974 119.070 -0.217 0.000 2.353 756 H HA -0.167 4.383 4.556 -0.009 0.000 0.300 756 H C 2.365 177.627 175.328 -0.111 0.000 1.090 756 H CA 2.120 58.041 56.048 -0.211 0.000 1.327 756 H CB -0.169 29.392 29.762 -0.336 0.000 1.383 756 H HN 0.512 nan 8.280 nan 0.000 0.508 757 H N -1.004 118.019 119.070 -0.077 0.000 2.352 757 H HA -0.133 4.418 4.556 -0.009 0.000 0.299 757 H C 2.722 178.006 175.328 -0.073 0.000 1.097 757 H CA 1.417 57.401 56.048 -0.107 0.000 1.311 757 H CB -0.977 28.793 29.762 0.013 0.000 1.377 757 H HN 0.416 nan 8.280 nan 0.000 0.504 758 C N 0.335 119.694 119.300 0.099 0.000 2.429 758 C HA -0.085 4.369 4.460 -0.010 0.000 0.277 758 C C 3.088 178.103 174.990 0.041 0.000 1.262 758 C CA 1.168 60.239 59.018 0.088 0.000 1.733 758 C CB -0.758 27.033 27.740 0.086 0.000 2.010 758 C HN 0.527 nan 8.230 nan 0.000 0.483 759 S N 1.052 116.740 115.700 -0.020 0.000 2.370 759 S HA -0.104 4.360 4.470 -0.010 0.000 0.226 759 S C 1.689 176.252 174.600 -0.061 0.000 1.033 759 S CA 1.319 59.496 58.200 -0.038 0.000 1.011 759 S CB -0.361 62.807 63.200 -0.053 0.000 0.852 759 S HN 0.569 nan 8.310 nan 0.000 0.457 760 L N 0.828 121.967 121.223 -0.140 0.000 2.156 760 L HA -0.031 4.303 4.340 -0.010 0.000 0.208 760 L C 2.733 179.579 176.870 -0.040 0.000 1.095 760 L CA 0.881 55.642 54.840 -0.133 0.000 0.770 760 L CB -0.664 41.249 42.059 -0.243 0.000 0.914 760 L HN 0.314 nan 8.230 nan 0.000 0.439 761 A N 0.604 123.431 122.820 0.012 0.000 1.902 761 A HA -0.179 4.135 4.320 -0.010 0.000 0.217 761 A C 2.196 179.862 177.584 0.137 0.000 1.181 761 A CA 1.444 53.534 52.037 0.088 0.000 0.623 761 A CB -0.585 18.492 19.000 0.129 0.000 0.818 761 A HN 0.329 nan 8.150 nan 0.000 0.443 762 I N -0.621 120.033 120.570 0.141 0.000 2.286 762 I HA -0.254 3.910 4.170 -0.010 0.000 0.248 762 I C 2.575 178.756 176.117 0.107 0.000 1.115 762 I CA 1.736 63.140 61.300 0.173 0.000 1.392 762 I CB -0.291 37.760 38.000 0.086 0.000 1.065 762 I HN 0.552 nan 8.210 nan 0.000 0.418 763 E N 1.572 121.802 120.200 0.051 0.000 2.051 763 E HA -0.226 4.118 4.350 -0.010 0.000 0.192 763 E C 2.352 178.978 176.600 0.044 0.000 0.991 763 E CA 1.379 57.796 56.400 0.029 0.000 0.799 763 E CB -0.006 29.691 29.700 -0.006 0.000 0.748 763 E HN 0.454 nan 8.360 nan 0.000 0.449 764 I N 0.873 121.473 120.570 0.049 0.000 2.179 764 I HA -0.292 3.872 4.170 -0.010 0.000 0.242 764 I C 2.356 178.543 176.117 0.117 0.000 1.088 764 I CA 0.982 62.320 61.300 0.064 0.000 1.357 764 I CB -0.182 37.847 38.000 0.048 0.000 1.051 764 I HN 0.203 nan 8.210 nan 0.000 0.409 765 L N 0.486 121.793 121.223 0.141 0.000 2.465 765 L HA -0.112 4.222 4.340 -0.010 0.000 0.224 765 L C 2.560 179.512 176.870 0.136 0.000 1.145 765 L CA 0.954 55.862 54.840 0.114 0.000 0.834 765 L CB -0.540 41.562 42.059 0.071 0.000 0.944 765 L HN 0.347 nan 8.230 nan 0.000 0.451 766 S N -1.890 113.882 115.700 0.120 0.000 2.515 766 S HA -0.110 4.354 4.470 -0.010 0.000 0.231 766 S C 0.810 175.454 174.600 0.074 0.000 0.987 766 S CA 0.043 58.300 58.200 0.094 0.000 0.936 766 S CB -0.363 62.873 63.200 0.060 0.000 0.766 766 S HN 0.360 nan 8.310 nan 0.000 0.528 767 D N 2.704 123.147 120.400 0.072 0.000 2.325 767 D HA 0.316 4.950 4.640 -0.010 0.000 0.251 767 D C -1.813 174.528 176.300 0.067 0.000 1.196 767 D CA -2.491 51.545 54.000 0.060 0.000 0.866 767 D CB 1.503 42.335 40.800 0.054 0.000 1.101 767 D HN -0.011 nan 8.370 nan 0.000 0.476 768 P HA -0.122 nan 4.420 nan 0.000 0.217 768 P C 0.872 178.211 177.300 0.065 0.000 1.148 768 P CA 1.399 64.538 63.100 0.065 0.000 0.828 768 P CB 0.178 31.912 31.700 0.056 0.000 0.783 769 A N -0.689 122.167 122.820 0.058 0.000 2.121 769 A HA 0.136 4.450 4.320 -0.010 0.000 0.218 769 A C 1.908 179.539 177.584 0.079 0.000 1.154 769 A CA 1.620 53.692 52.037 0.059 0.000 0.679 769 A CB -0.933 18.094 19.000 0.044 0.000 0.795 769 A HN 0.222 nan 8.150 nan 0.000 0.458 770 A N -0.777 122.098 122.820 0.092 0.000 2.609 770 A HA 0.347 4.661 4.320 -0.010 0.000 0.286 770 A C 0.080 177.729 177.584 0.109 0.000 1.138 770 A CA 0.122 52.245 52.037 0.143 0.000 0.960 770 A CB -0.045 19.058 19.000 0.171 0.000 1.208 770 A HN 0.228 nan 8.150 nan 0.000 0.541 771 D N 1.320 121.751 120.400 0.051 0.000 2.435 771 D HA 0.185 4.819 4.640 -0.010 0.000 0.230 771 D C 1.360 177.614 176.300 -0.076 0.000 1.215 771 D CA 0.399 54.385 54.000 -0.023 0.000 0.947 771 D CB 0.755 41.590 40.800 0.057 0.000 1.048 771 D HN 0.247 nan 8.370 nan 0.000 0.512 772 V N 1.600 121.325 119.914 -0.315 0.000 3.383 772 V HA 0.062 4.176 4.120 -0.010 0.000 0.272 772 V C 1.184 177.320 176.094 0.071 0.000 1.181 772 V CA 0.828 62.997 62.300 -0.219 0.000 1.171 772 V CB -1.354 30.137 31.823 -0.554 0.000 0.800 772 V HN 0.441 nan 8.190 nan 0.000 0.515 773 F N 1.251 121.183 119.950 -0.030 0.000 2.639 773 F HA 0.234 4.754 4.527 -0.010 0.000 0.302 773 F C 2.185 178.026 175.800 0.070 0.000 1.097 773 F CA 0.131 58.141 58.000 0.015 0.000 1.294 773 F CB 0.237 39.184 39.000 -0.090 0.000 1.027 773 F HN 0.302 nan 8.300 nan 0.000 0.550 774 E N 0.522 120.862 120.200 0.233 0.000 2.267 774 E HA -0.146 4.198 4.350 -0.010 0.000 0.197 774 E C 1.968 178.664 176.600 0.161 0.000 0.998 774 E CA 1.275 57.780 56.400 0.174 0.000 0.830 774 E CB -0.327 29.451 29.700 0.131 0.000 0.751 774 E HN 0.356 nan 8.360 nan 0.000 0.491 775 G N 1.001 109.910 108.800 0.182 0.000 3.126 775 G HA2 0.226 4.180 3.960 -0.010 0.000 0.224 775 G HA3 0.226 4.180 3.960 -0.010 0.000 0.224 775 G C 0.391 175.381 174.900 0.149 0.000 1.142 775 G CA -0.452 44.738 45.100 0.150 0.000 0.759 775 G HN 0.030 nan 8.290 nan 0.000 0.550 776 L N 1.768 123.085 121.223 0.156 0.000 2.399 776 L HA 0.380 4.714 4.340 -0.010 0.000 0.266 776 L C 1.098 178.019 176.870 0.085 0.000 1.114 776 L CA -0.780 54.127 54.840 0.110 0.000 0.804 776 L CB 1.519 43.605 42.059 0.046 0.000 1.146 776 L HN 0.172 nan 8.230 nan 0.000 0.451 777 S N 0.575 116.312 115.700 0.061 0.000 2.589 777 S HA 0.106 4.570 4.470 -0.010 0.000 0.265 777 S C 1.239 175.871 174.600 0.052 0.000 1.342 777 S CA -0.201 58.029 58.200 0.050 0.000 1.005 777 S CB 1.208 64.427 63.200 0.032 0.000 0.909 777 S HN 0.800 nan 8.310 nan 0.000 0.555 778 G N 0.026 108.858 108.800 0.053 0.000 2.442 778 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.219 778 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.219 778 G C 1.333 176.267 174.900 0.057 0.000 1.141 778 G CA 0.998 46.134 45.100 0.061 0.000 0.763 778 G HN 0.840 nan 8.290 nan 0.000 0.554 779 Q N -0.027 119.796 119.800 0.039 0.000 2.050 779 Q HA -0.126 4.208 4.340 -0.010 0.000 0.202 779 Q C 1.886 177.910 176.000 0.041 0.000 0.980 779 Q CA 1.593 57.417 55.803 0.036 0.000 0.840 779 Q CB -0.084 28.660 28.738 0.010 0.000 0.898 779 Q HN 0.326 nan 8.270 nan 0.000 0.424 780 D N -0.422 119.982 120.400 0.007 0.000 2.219 780 D HA -0.100 4.534 4.640 -0.010 0.000 0.205 780 D C 1.908 178.181 176.300 -0.045 0.000 0.970 780 D CA 0.691 54.675 54.000 -0.027 0.000 0.851 780 D CB 0.118 40.878 40.800 -0.066 0.000 0.943 780 D HN 0.136 nan 8.370 nan 0.000 0.488 781 V N 1.367 121.278 119.914 -0.004 0.000 2.307 781 V HA -0.211 3.903 4.120 -0.010 0.000 0.245 781 V C 2.552 178.730 176.094 0.139 0.000 1.045 781 V CA 1.762 64.073 62.300 0.019 0.000 1.024 781 V CB -0.732 31.195 31.823 0.174 0.000 0.651 781 V HN 0.169 nan 8.190 nan 0.000 0.449 782 A N -1.013 121.898 122.820 0.153 0.000 1.902 782 A HA -0.277 4.037 4.320 -0.010 0.000 0.217 782 A C 2.168 179.832 177.584 0.133 0.000 1.181 782 A CA 2.114 54.247 52.037 0.160 0.000 0.623 782 A CB -0.803 18.259 19.000 0.104 0.000 0.818 782 A HN 0.633 nan 8.150 nan 0.000 0.443 783 Y N 0.534 120.819 120.300 -0.025 0.000 2.181 783 Y HA -0.102 4.443 4.550 -0.009 0.000 0.288 783 Y C 2.669 178.499 175.900 -0.115 0.000 1.146 783 Y CA 1.347 59.413 58.100 -0.057 0.000 1.164 783 Y CB -0.424 37.988 38.460 -0.080 0.000 0.982 783 Y HN 0.316 nan 8.280 nan 0.000 0.515 784 A N -0.726 122.015 122.820 -0.130 0.000 1.902 784 A HA -0.217 4.097 4.320 -0.010 0.000 0.217 784 A C 2.042 179.432 177.584 -0.323 0.000 1.181 784 A CA 1.758 53.527 52.037 -0.447 0.000 0.623 784 A CB -1.451 16.842 19.000 -1.178 0.000 0.818 784 A HN 0.653 nan 8.150 nan 0.000 0.443 785 Y N -0.694 119.522 120.300 -0.140 0.000 2.181 785 Y HA -0.220 4.324 4.550 -0.010 0.000 0.288 785 Y C 2.695 178.581 175.900 -0.022 0.000 1.146 785 Y CA 1.933 60.054 58.100 0.036 0.000 1.164 785 Y CB -0.097 38.407 38.460 0.073 0.000 0.982 785 Y HN 0.289 nan 8.280 nan 0.000 0.515 786 R N 0.796 121.331 120.500 0.059 0.000 2.096 786 R HA -0.109 4.225 4.340 -0.010 0.000 0.235 786 R C 2.142 178.388 176.300 -0.090 0.000 1.127 786 R CA 1.481 57.564 56.100 -0.028 0.000 0.968 786 R CB -0.909 29.333 30.300 -0.097 0.000 0.861 786 R HN 0.273 nan 8.270 nan 0.000 0.440 787 A N 0.638 123.339 122.820 -0.197 0.000 1.898 787 A HA -0.093 4.221 4.320 -0.010 0.000 0.216 787 A C 2.249 179.801 177.584 -0.053 0.000 1.181 787 A CA 1.400 53.332 52.037 -0.175 0.000 0.620 787 A CB -0.740 18.107 19.000 -0.254 0.000 0.819 787 A HN 0.425 nan 8.150 nan 0.000 0.442 788 L N -0.362 120.851 121.223 -0.016 0.000 2.012 788 L HA -0.171 4.164 4.340 -0.010 0.000 0.210 788 L C 2.374 179.292 176.870 0.081 0.000 1.073 788 L CA 1.834 56.705 54.840 0.052 0.000 0.748 788 L CB -0.276 41.843 42.059 0.101 0.000 0.891 788 L HN 0.432 nan 8.230 nan 0.000 0.431 789 I N 0.014 120.642 120.570 0.096 0.000 2.226 789 I HA -0.306 3.858 4.170 -0.010 0.000 0.245 789 I C 2.099 178.259 176.117 0.071 0.000 1.100 789 I CA 1.348 62.707 61.300 0.099 0.000 1.374 789 I CB -0.572 37.489 38.000 0.102 0.000 1.057 789 I HN 0.332 nan 8.210 nan 0.000 0.413 790 D N 0.480 120.905 120.400 0.040 0.000 2.123 790 D HA -0.178 4.456 4.640 -0.010 0.000 0.196 790 D C 2.291 178.622 176.300 0.051 0.000 0.992 790 D CA 1.337 55.358 54.000 0.034 0.000 0.833 790 D CB -0.409 40.394 40.800 0.006 0.000 0.954 790 D HN 0.379 nan 8.370 nan 0.000 0.455 791 C N 0.101 119.431 119.300 0.049 0.000 2.446 791 C HA -0.056 4.398 4.460 -0.010 0.000 0.277 791 C C 2.947 177.989 174.990 0.086 0.000 1.275 791 C CA 0.131 59.183 59.018 0.057 0.000 1.727 791 C CB -0.746 27.018 27.740 0.039 0.000 2.010 791 C HN 0.171 nan 8.230 nan 0.000 0.486 792 V N 1.077 121.060 119.914 0.116 0.000 2.307 792 V HA -0.207 3.907 4.120 -0.010 0.000 0.245 792 V C 2.319 178.513 176.094 0.167 0.000 1.045 792 V CA 1.782 64.187 62.300 0.174 0.000 1.024 792 V CB -0.672 31.270 31.823 0.198 0.000 0.651 792 V HN 0.546 nan 8.190 nan 0.000 0.449 793 L N 0.318 121.615 121.223 0.123 0.000 2.191 793 L HA -0.139 4.195 4.340 -0.010 0.000 0.212 793 L C 2.585 179.515 176.870 0.100 0.000 1.103 793 L CA 1.379 56.281 54.840 0.104 0.000 0.769 793 L CB -0.745 41.358 42.059 0.074 0.000 0.908 793 L HN 0.377 nan 8.230 nan 0.000 0.438 794 A N -0.090 122.786 122.820 0.093 0.000 2.172 794 A HA -0.130 4.184 4.320 -0.010 0.000 0.216 794 A C 2.249 179.889 177.584 0.094 0.000 1.154 794 A CA 1.596 53.682 52.037 0.082 0.000 0.701 794 A CB -0.716 18.327 19.000 0.071 0.000 0.789 794 A HN 0.516 nan 8.150 nan 0.000 0.465 795 T N -2.389 112.242 114.554 0.129 0.000 3.148 795 T HA 0.009 4.354 4.350 -0.010 0.000 0.253 795 T C 0.490 175.297 174.700 0.179 0.000 1.134 795 T CA 0.401 62.596 62.100 0.159 0.000 1.051 795 T CB -0.418 68.590 68.868 0.233 0.000 0.959 795 T HN 0.309 nan 8.240 nan 0.000 0.525 796 D N 1.541 122.033 120.400 0.153 0.000 2.363 796 D HA 0.047 4.681 4.640 -0.010 0.000 0.263 796 D C 1.132 177.511 176.300 0.131 0.000 1.258 796 D CA -0.352 53.733 54.000 0.141 0.000 0.907 796 D CB 0.547 41.411 40.800 0.106 0.000 1.107 796 D HN -0.009 nan 8.370 nan 0.000 0.495 797 M N 3.313 122.999 119.600 0.144 0.000 2.539 797 M HA -0.083 4.391 4.480 -0.010 0.000 0.261 797 M C 1.751 178.128 176.300 0.128 0.000 1.069 797 M CA 0.510 55.890 55.300 0.134 0.000 1.081 797 M CB -1.087 31.587 32.600 0.124 0.000 1.412 797 M HN 0.542 nan 8.290 nan 0.000 0.482 798 A N 0.141 123.025 122.820 0.106 0.000 2.119 798 A HA -0.106 4.208 4.320 -0.010 0.000 0.217 798 A C 2.013 179.649 177.584 0.086 0.000 1.153 798 A CA 1.073 53.162 52.037 0.086 0.000 0.692 798 A CB -0.302 18.738 19.000 0.066 0.000 0.799 798 A HN 0.502 nan 8.150 nan 0.000 0.458 799 K N -1.503 118.953 120.400 0.093 0.000 2.374 799 K HA 0.102 4.416 4.320 -0.010 0.000 0.196 799 K C 1.303 177.947 176.600 0.073 0.000 1.023 799 K CA 0.260 56.590 56.287 0.073 0.000 1.103 799 K CB -0.020 32.516 32.500 0.061 0.000 0.848 799 K HN 0.630 nan 8.250 nan 0.000 0.528 800 H N 1.932 121.005 119.070 0.006 0.000 2.265 800 H HA -0.164 4.386 4.556 -0.010 0.000 0.295 800 H C 2.011 177.344 175.328 0.009 0.000 1.084 800 H CA 2.447 58.477 56.048 -0.030 0.000 1.261 800 H CB -0.009 29.719 29.762 -0.056 0.000 1.360 800 H HN 0.225 nan 8.280 nan 0.000 0.487 801 A N 0.019 122.875 122.820 0.060 0.000 1.892 801 A HA -0.261 4.053 4.320 -0.010 0.000 0.218 801 A C 2.264 179.837 177.584 -0.018 0.000 1.188 801 A CA 2.226 54.277 52.037 0.022 0.000 0.631 801 A CB -0.928 18.114 19.000 0.071 0.000 0.822 801 A HN 0.688 nan 8.150 nan 0.000 0.447 802 D N -0.680 119.721 120.400 0.001 0.000 2.144 802 D HA 0.016 4.650 4.640 -0.010 0.000 0.200 802 D C 2.030 178.331 176.300 0.003 0.000 0.978 802 D CA 1.512 55.516 54.000 0.008 0.000 0.833 802 D CB -0.198 40.613 40.800 0.020 0.000 0.961 802 D HN 0.349 nan 8.370 nan 0.000 0.470 803 A N 0.054 122.862 122.820 -0.020 0.000 1.902 803 A HA -0.101 4.213 4.320 -0.010 0.000 0.217 803 A C 2.139 179.748 177.584 0.042 0.000 1.181 803 A CA 1.378 53.417 52.037 0.003 0.000 0.623 803 A CB -0.902 18.080 19.000 -0.031 0.000 0.818 803 A HN 0.393 nan 8.150 nan 0.000 0.443 804 L N -0.279 120.926 121.223 -0.030 0.000 2.056 804 L HA -0.074 4.260 4.340 -0.010 0.000 0.207 804 L C 2.564 179.490 176.870 0.093 0.000 1.078 804 L CA 2.557 57.438 54.840 0.068 0.000 0.749 804 L CB -0.805 41.250 42.059 -0.006 0.000 0.901 804 L HN 0.342 nan 8.230 nan 0.000 0.433 805 S N -0.572 115.151 115.700 0.038 0.000 2.359 805 S HA -0.218 4.246 4.470 -0.010 0.000 0.224 805 S C 2.189 176.800 174.600 0.017 0.000 1.035 805 S CA 1.476 59.692 58.200 0.026 0.000 1.018 805 S CB -0.227 62.981 63.200 0.013 0.000 0.876 805 S HN 0.556 nan 8.310 nan 0.000 0.448 806 R N -0.657 119.861 120.500 0.030 0.000 2.096 806 R HA -0.043 4.291 4.340 -0.010 0.000 0.235 806 R C 2.160 178.456 176.300 -0.007 0.000 1.127 806 R CA 1.654 57.761 56.100 0.012 0.000 0.968 806 R CB -0.602 29.717 30.300 0.032 0.000 0.861 806 R HN 0.575 nan 8.270 nan 0.000 0.440 807 F N 1.700 121.597 119.950 -0.089 0.000 2.102 807 F HA -0.200 4.321 4.527 -0.010 0.000 0.298 807 F C 2.072 177.764 175.800 -0.179 0.000 1.105 807 F CA 1.782 59.694 58.000 -0.147 0.000 1.239 807 F CB -0.548 38.341 39.000 -0.184 0.000 0.991 807 F HN -0.154 nan 8.300 nan 0.000 0.474 808 T N -0.008 114.437 114.554 -0.183 0.000 2.720 808 T HA -0.255 4.089 4.350 -0.010 0.000 0.268 808 T C 1.836 176.357 174.700 -0.299 0.000 1.037 808 T CA 1.788 63.725 62.100 -0.272 0.000 1.144 808 T CB -0.423 68.411 68.868 -0.056 0.000 0.864 808 T HN 0.446 nan 8.240 nan 0.000 0.444 809 E N 0.183 120.262 120.200 -0.202 0.000 2.110 809 E HA -0.119 4.225 4.350 -0.010 0.000 0.193 809 E C 2.134 178.597 176.600 -0.229 0.000 0.988 809 E CA 0.733 57.033 56.400 -0.167 0.000 0.804 809 E CB -0.137 29.501 29.700 -0.104 0.000 0.745 809 E HN 0.288 nan 8.360 nan 0.000 0.458 810 L N 0.712 121.748 121.223 -0.311 0.000 2.017 810 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 810 L C 2.201 178.842 176.870 -0.383 0.000 1.073 810 L CA 2.262 56.881 54.840 -0.369 0.000 0.745 810 L CB -0.746 41.081 42.059 -0.388 0.000 0.894 810 L HN 0.093 nan 8.230 nan 0.000 0.432 811 A N -0.861 121.621 122.820 -0.564 0.000 1.877 811 A HA -0.237 4.077 4.320 -0.010 0.000 0.216 811 A C 2.375 179.794 177.584 -0.274 0.000 1.186 811 A CA 2.589 54.322 52.037 -0.507 0.000 0.620 811 A CB -1.480 17.045 19.000 -0.791 0.000 0.822 811 A HN 0.655 nan 8.150 nan 0.000 0.443 812 T N -3.419 110.989 114.554 -0.243 0.000 2.951 812 T HA -0.033 4.311 4.350 -0.010 0.000 0.268 812 T C 1.856 176.494 174.700 -0.103 0.000 1.073 812 T CA 1.691 63.706 62.100 -0.143 0.000 1.134 812 T CB -0.343 68.453 68.868 -0.120 0.000 0.884 812 T HN 0.253 nan 8.240 nan 0.000 0.479 813 S N 0.729 116.359 115.700 -0.118 0.000 2.470 813 S HA 0.455 4.919 4.470 -0.010 0.000 0.225 813 S C 1.065 175.637 174.600 -0.047 0.000 1.006 813 S CA 0.385 58.540 58.200 -0.076 0.000 0.934 813 S CB -0.240 62.911 63.200 -0.082 0.000 0.778 813 S HN 1.188 nan 8.310 nan 0.000 0.517 814 G N 1.734 110.501 108.800 -0.056 0.000 3.353 814 G HA2 -0.098 3.856 3.960 -0.010 0.000 0.682 814 G HA3 -0.098 3.856 3.960 -0.010 0.000 0.682 814 G C -0.677 174.257 174.900 0.057 0.000 1.192 814 G CA -1.052 44.053 45.100 0.008 0.000 1.111 814 G HN 0.248 nan 8.290 nan 0.000 0.493 815 F N 2.527 122.440 119.950 -0.062 0.000 2.543 815 F HA 0.503 5.024 4.527 -0.010 0.000 0.375 815 F C 0.637 176.532 175.800 0.158 0.000 1.075 815 F CA -0.014 57.995 58.000 0.015 0.000 1.225 815 F CB 0.659 39.637 39.000 -0.036 0.000 1.099 815 F HN 0.445 nan 8.300 nan 0.000 0.561 816 E N 6.493 126.472 120.200 -0.368 0.000 2.141 816 E HA 0.091 4.435 4.350 -0.010 0.000 0.259 816 E C 0.504 176.587 176.600 -0.862 0.000 0.883 816 E CA -0.553 55.562 56.400 -0.475 0.000 0.744 816 E CB 1.600 31.103 29.700 -0.328 0.000 1.150 816 E HN 0.705 nan 8.360 nan 0.000 0.420 817 K N 2.656 122.588 120.400 -0.779 0.000 2.280 817 K HA -0.158 4.156 4.320 -0.010 0.000 0.202 817 K C 0.605 177.073 176.600 -0.221 0.000 1.047 817 K CA 1.155 57.165 56.287 -0.460 0.000 0.942 817 K CB 0.277 32.757 32.500 -0.032 0.000 0.739 817 K HN 0.409 nan 8.250 nan 0.000 0.457 818 D N 0.552 120.819 120.400 -0.221 0.000 2.347 818 D HA -0.102 4.532 4.640 -0.010 0.000 0.215 818 D C 0.222 176.419 176.300 -0.172 0.000 0.976 818 D CA 0.431 54.343 54.000 -0.148 0.000 0.884 818 D CB -0.072 40.653 40.800 -0.125 0.000 0.915 818 D HN 0.167 nan 8.370 nan 0.000 0.526 819 N N 1.799 120.328 118.700 -0.285 0.000 2.420 819 N HA -0.028 4.706 4.740 -0.010 0.000 0.249 819 N C 0.298 175.734 175.510 -0.123 0.000 1.033 819 N CA -0.166 52.699 53.050 -0.309 0.000 0.944 819 N CB 1.268 39.298 38.487 -0.762 0.000 1.113 819 N HN -0.204 nan 8.380 nan 0.000 0.502 820 D N 2.192 122.578 120.400 -0.024 0.000 2.182 820 D HA -0.121 4.513 4.640 -0.010 0.000 0.201 820 D C 1.201 177.569 176.300 0.112 0.000 0.986 820 D CA 1.546 55.600 54.000 0.090 0.000 0.847 820 D CB 0.063 40.950 40.800 0.145 0.000 0.942 820 D HN 0.548 nan 8.370 nan 0.000 0.467 821 T N -0.346 114.258 114.554 0.083 0.000 2.821 821 T HA -0.100 4.244 4.350 -0.010 0.000 0.267 821 T C 1.657 176.502 174.700 0.242 0.000 1.046 821 T CA 0.860 63.040 62.100 0.134 0.000 1.139 821 T CB -0.282 68.657 68.868 0.120 0.000 0.871 821 T HN 0.431 nan 8.240 nan 0.000 0.454 822 H N 0.895 120.007 119.070 0.070 0.000 2.321 822 H HA 0.033 4.583 4.556 -0.010 0.000 0.300 822 H C 2.681 178.199 175.328 0.316 0.000 1.087 822 H CA 0.848 56.985 56.048 0.149 0.000 1.319 822 H CB 0.119 29.878 29.762 -0.005 0.000 1.379 822 H HN 0.210 nan 8.280 nan 0.000 0.501 823 R N 0.463 121.212 120.500 0.415 0.000 2.115 823 R HA -0.103 4.232 4.340 -0.010 0.000 0.230 823 R C 2.427 178.877 176.300 0.251 0.000 1.111 823 R CA 0.699 57.032 56.100 0.388 0.000 0.976 823 R CB -0.117 30.361 30.300 0.296 0.000 0.870 823 R HN 0.101 nan 8.270 nan 0.000 0.445 824 R N 1.343 121.958 120.500 0.193 0.000 2.092 824 R HA -0.093 4.241 4.340 -0.010 0.000 0.231 824 R C 2.002 178.381 176.300 0.132 0.000 1.119 824 R CA 1.072 57.244 56.100 0.121 0.000 0.970 824 R CB -0.707 29.637 30.300 0.073 0.000 0.864 824 R HN 0.140 nan 8.270 nan 0.000 0.440 825 L N -0.174 121.147 121.223 0.164 0.000 2.093 825 L HA -0.052 4.282 4.340 -0.010 0.000 0.208 825 L C 1.922 178.910 176.870 0.197 0.000 1.085 825 L CA 1.452 56.388 54.840 0.159 0.000 0.755 825 L CB -0.483 41.660 42.059 0.140 0.000 0.904 825 L HN 0.053 nan 8.230 nan 0.000 0.435 826 V N -0.457 119.592 119.914 0.225 0.000 2.343 826 V HA -0.338 3.776 4.120 -0.010 0.000 0.247 826 V C 2.566 178.780 176.094 0.200 0.000 1.051 826 V CA 2.229 64.685 62.300 0.260 0.000 1.036 826 V CB -0.475 31.473 31.823 0.208 0.000 0.654 826 V HN 0.435 nan 8.190 nan 0.000 0.451 827 M N -0.595 119.087 119.600 0.137 0.000 2.086 827 M HA -0.228 4.246 4.480 -0.010 0.000 0.261 827 M C 2.201 178.545 176.300 0.073 0.000 1.067 827 M CA 2.017 57.364 55.300 0.078 0.000 1.116 827 M CB -0.573 32.064 32.600 0.061 0.000 1.348 827 M HN 0.361 nan 8.290 nan 0.000 0.407 828 E N -0.445 119.809 120.200 0.092 0.000 2.110 828 E HA -0.142 4.202 4.350 -0.010 0.000 0.193 828 E C 1.939 178.601 176.600 0.103 0.000 0.988 828 E CA 1.670 58.121 56.400 0.085 0.000 0.804 828 E CB -0.172 29.581 29.700 0.088 0.000 0.745 828 E HN 0.487 nan 8.360 nan 0.000 0.458 829 T N 1.356 115.994 114.554 0.141 0.000 2.821 829 T HA -0.075 4.269 4.350 -0.010 0.000 0.267 829 T C 1.934 176.717 174.700 0.138 0.000 1.046 829 T CA 0.661 62.854 62.100 0.156 0.000 1.139 829 T CB -0.096 68.818 68.868 0.076 0.000 0.871 829 T HN 0.069 nan 8.240 nan 0.000 0.454 830 L N 0.335 121.609 121.223 0.084 0.000 2.027 830 L HA 0.039 4.373 4.340 -0.010 0.000 0.206 830 L C 2.435 179.338 176.870 0.055 0.000 1.074 830 L CA 1.134 55.969 54.840 -0.009 0.000 0.745 830 L CB -0.413 41.587 42.059 -0.099 0.000 0.898 830 L HN 0.231 nan 8.230 nan 0.000 0.433 831 I N -0.295 120.291 120.570 0.027 0.000 2.394 831 I HA -0.298 3.866 4.170 -0.010 0.000 0.251 831 I C 2.503 178.619 176.117 -0.002 0.000 1.136 831 I CA 1.368 62.655 61.300 -0.021 0.000 1.425 831 I CB 0.004 37.972 38.000 -0.053 0.000 1.079 831 I HN 0.220 nan 8.210 nan 0.000 0.425 832 K N 0.663 121.089 120.400 0.043 0.000 2.057 832 K HA -0.154 4.160 4.320 -0.010 0.000 0.207 832 K C 2.155 178.785 176.600 0.050 0.000 1.049 832 K CA 1.408 57.702 56.287 0.012 0.000 0.931 832 K CB -0.234 32.237 32.500 -0.049 0.000 0.714 832 K HN 0.433 nan 8.250 nan 0.000 0.440 833 A N 1.088 124.011 122.820 0.171 0.000 1.877 833 A HA -0.110 4.204 4.320 -0.010 0.000 0.216 833 A C 2.405 180.216 177.584 0.377 0.000 1.186 833 A CA 1.996 54.116 52.037 0.138 0.000 0.620 833 A CB -1.219 17.680 19.000 -0.169 0.000 0.822 833 A HN 0.438 nan 8.150 nan 0.000 0.443 834 G N -0.635 108.360 108.800 0.324 0.000 2.422 834 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.218 834 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.218 834 G C 1.280 176.252 174.900 0.120 0.000 1.146 834 G CA 1.323 46.544 45.100 0.201 0.000 0.769 834 G HN 0.471 nan 8.290 nan 0.000 0.547 835 D N -0.047 120.410 120.400 0.095 0.000 2.218 835 D HA -0.092 4.542 4.640 -0.010 0.000 0.204 835 D C 2.359 178.808 176.300 0.249 0.000 0.976 835 D CA 1.199 55.296 54.000 0.161 0.000 0.853 835 D CB 0.062 40.942 40.800 0.134 0.000 0.939 835 D HN 0.326 nan 8.370 nan 0.000 0.481 836 V N -1.391 118.685 119.914 0.271 0.000 3.006 836 V HA 0.289 4.403 4.120 -0.010 0.000 0.357 836 V C 1.320 177.673 176.094 0.431 0.000 1.377 836 V CA 0.455 62.968 62.300 0.356 0.000 1.198 836 V CB -0.072 31.924 31.823 0.288 0.000 1.216 836 V HN 0.088 nan 8.190 nan 0.000 0.520 837 S N -0.786 115.132 115.700 0.364 0.000 2.562 837 S HA -0.044 4.420 4.470 -0.010 0.000 0.221 837 S C 1.353 176.012 174.600 0.099 0.000 0.975 837 S CA 1.065 59.434 58.200 0.283 0.000 0.918 837 S CB -1.011 62.399 63.200 0.351 0.000 0.772 837 S HN 0.723 nan 8.310 nan 0.000 0.531 838 N N 1.739 120.475 118.700 0.060 0.000 2.094 838 N HA -0.134 4.601 4.740 -0.010 0.000 0.191 838 N C 1.664 177.272 175.510 0.163 0.000 1.023 838 N CA 1.649 54.713 53.050 0.024 0.000 0.857 838 N CB -0.503 37.977 38.487 -0.012 0.000 1.013 838 N HN 0.574 nan 8.380 nan 0.000 0.426 839 V N -1.216 118.799 119.914 0.169 0.000 3.380 839 V HA 0.016 4.130 4.120 -0.010 0.000 0.268 839 V C 1.829 177.973 176.094 0.085 0.000 1.168 839 V CA 1.476 63.883 62.300 0.179 0.000 1.156 839 V CB -0.739 31.214 31.823 0.216 0.000 0.785 839 V HN 0.332 nan 8.190 nan 0.000 0.487 840 T N -3.586 110.954 114.554 -0.024 0.000 3.069 840 T HA 0.279 4.623 4.350 -0.010 0.000 0.252 840 T C 0.682 175.424 174.700 0.070 0.000 1.053 840 T CA -0.387 61.646 62.100 -0.113 0.000 0.964 840 T CB 0.055 68.627 68.868 -0.494 0.000 1.005 840 T HN 0.355 nan 8.240 nan 0.000 0.532 841 K N 2.093 122.584 120.400 0.151 0.000 2.090 841 K HA 0.486 4.800 4.320 -0.010 0.000 0.249 841 K C -2.838 173.873 176.600 0.185 0.000 0.995 841 K CA -3.026 53.391 56.287 0.217 0.000 0.914 841 K CB 0.100 32.777 32.500 0.294 0.000 1.057 841 K HN 0.002 nan 8.250 nan 0.000 0.462 842 P HA -0.086 nan 4.420 nan 0.000 0.263 842 P C 0.630 178.002 177.300 0.120 0.000 1.175 842 P CA 0.210 63.394 63.100 0.140 0.000 0.761 842 P CB 0.162 31.928 31.700 0.110 0.000 0.794 843 F N 4.128 124.066 119.950 -0.021 0.000 2.048 843 F HA -0.349 4.172 4.527 -0.010 0.000 0.296 843 F C 1.862 177.604 175.800 -0.096 0.000 1.109 843 F CA 2.179 60.120 58.000 -0.099 0.000 1.214 843 F CB -0.495 38.381 39.000 -0.207 0.000 0.963 843 F HN 0.373 nan 8.300 nan 0.000 0.491 844 E N -0.721 119.440 120.200 -0.066 0.000 2.118 844 E HA -0.166 4.179 4.350 -0.010 0.000 0.195 844 E C 2.204 178.644 176.600 -0.266 0.000 0.992 844 E CA 1.978 58.269 56.400 -0.181 0.000 0.804 844 E CB -0.790 28.875 29.700 -0.060 0.000 0.741 844 E HN 0.423 nan 8.360 nan 0.000 0.458 845 T N -0.447 114.017 114.554 -0.150 0.000 2.812 845 T HA -0.127 4.217 4.350 -0.010 0.000 0.264 845 T C 1.989 176.663 174.700 -0.044 0.000 1.042 845 T CA 1.274 63.299 62.100 -0.126 0.000 1.140 845 T CB -0.342 68.581 68.868 0.091 0.000 0.870 845 T HN 0.132 nan 8.240 nan 0.000 0.445 846 S N 0.794 116.520 115.700 0.042 0.000 2.370 846 S HA -0.137 4.327 4.470 -0.010 0.000 0.226 846 S C 2.200 176.826 174.600 0.043 0.000 1.033 846 S CA 1.294 59.590 58.200 0.160 0.000 1.011 846 S CB -0.226 63.035 63.200 0.101 0.000 0.852 846 S HN 0.415 nan 8.310 nan 0.000 0.457 847 R N -0.056 120.310 120.500 -0.225 0.000 2.096 847 R HA 0.021 4.356 4.340 -0.010 0.000 0.235 847 R C 2.442 178.620 176.300 -0.204 0.000 1.127 847 R CA 1.612 57.610 56.100 -0.170 0.000 0.968 847 R CB -0.265 29.818 30.300 -0.361 0.000 0.861 847 R HN 0.461 nan 8.270 nan 0.000 0.440 848 M N -1.125 118.220 119.600 -0.426 0.000 2.159 848 M HA -0.208 4.266 4.480 -0.010 0.000 0.263 848 M C 1.749 177.810 176.300 -0.397 0.000 1.063 848 M CA 1.800 56.673 55.300 -0.711 0.000 1.110 848 M CB -0.342 31.247 32.600 -1.686 0.000 1.374 848 M HN 0.275 nan 8.290 nan 0.000 0.411 849 W N 0.091 121.349 121.300 -0.069 0.000 2.358 849 W HA -0.129 4.525 4.660 -0.010 0.000 0.303 849 W C 2.704 179.194 176.519 -0.049 0.000 1.208 849 W CA 0.842 58.286 57.345 0.165 0.000 1.274 849 W CB -0.349 29.248 29.460 0.228 0.000 1.138 849 W HN 0.218 nan 8.180 nan 0.000 0.515 850 A N -0.206 122.670 122.820 0.093 0.000 1.933 850 A HA -0.233 4.081 4.320 -0.010 0.000 0.218 850 A C 1.933 179.393 177.584 -0.208 0.000 1.175 850 A CA 1.729 53.689 52.037 -0.129 0.000 0.628 850 A CB -0.663 18.265 19.000 -0.120 0.000 0.814 850 A HN 0.117 nan 8.150 nan 0.000 0.444 851 M N -0.442 119.071 119.600 -0.145 0.000 2.229 851 M HA -0.060 4.414 4.480 -0.010 0.000 0.264 851 M C 2.439 178.646 176.300 -0.155 0.000 1.063 851 M CA 1.429 56.633 55.300 -0.160 0.000 1.114 851 M CB -1.560 30.960 32.600 -0.133 0.000 1.387 851 M HN 0.489 nan 8.290 nan 0.000 0.420 852 A N -0.125 122.656 122.820 -0.065 0.000 1.898 852 A HA -0.049 4.265 4.320 -0.010 0.000 0.216 852 A C 2.461 179.956 177.584 -0.148 0.000 1.181 852 A CA 1.466 53.516 52.037 0.021 0.000 0.620 852 A CB -0.900 18.271 19.000 0.286 0.000 0.819 852 A HN 0.266 nan 8.150 nan 0.000 0.442 853 V N -0.106 119.572 119.914 -0.392 0.000 2.343 853 V HA -0.240 3.874 4.120 -0.010 0.000 0.247 853 V C 2.767 178.248 176.094 -1.020 0.000 1.051 853 V CA 2.519 64.240 62.300 -0.964 0.000 1.036 853 V CB -1.245 29.837 31.823 -1.235 0.000 0.654 853 V HN 0.611 nan 8.190 nan 0.000 0.451 854 T N -0.504 113.604 114.554 -0.743 0.000 2.684 854 T HA -0.245 4.099 4.350 -0.010 0.000 0.267 854 T C 1.950 176.228 174.700 -0.703 0.000 1.036 854 T CA 1.897 63.534 62.100 -0.770 0.000 1.148 854 T CB -0.264 68.229 68.868 -0.624 0.000 0.863 854 T HN 0.470 nan 8.240 nan 0.000 0.436 855 E N 1.246 121.214 120.200 -0.387 0.000 2.110 855 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 855 E C 2.095 178.665 176.600 -0.050 0.000 0.988 855 E CA 1.471 57.784 56.400 -0.145 0.000 0.804 855 E CB -0.256 29.418 29.700 -0.043 0.000 0.745 855 E HN 0.637 nan 8.360 nan 0.000 0.458 856 E N -1.248 118.887 120.200 -0.108 0.000 2.051 856 E HA -0.169 4.175 4.350 -0.010 0.000 0.192 856 E C 1.718 178.435 176.600 0.195 0.000 0.991 856 E CA 1.089 57.511 56.400 0.037 0.000 0.799 856 E CB -0.208 29.505 29.700 0.022 0.000 0.748 856 E HN 0.244 nan 8.360 nan 0.000 0.449 857 F N 0.290 120.165 119.950 -0.126 0.000 2.126 857 F HA -0.200 4.322 4.527 -0.008 0.000 0.299 857 F C 2.159 178.062 175.800 0.172 0.000 1.096 857 F CA 0.992 58.911 58.000 -0.135 0.000 1.255 857 F CB -1.306 37.260 39.000 -0.723 0.000 0.997 857 F HN 0.206 nan 8.300 nan 0.000 0.479 858 Y N -0.106 120.306 120.300 0.186 0.000 2.207 858 Y HA -0.241 4.302 4.550 -0.010 0.000 0.287 858 Y C 2.593 178.582 175.900 0.149 0.000 1.156 858 Y CA 0.585 58.771 58.100 0.144 0.000 1.182 858 Y CB -0.289 38.214 38.460 0.071 0.000 0.979 858 Y HN -0.018 nan 8.280 nan 0.000 0.521 859 R N 0.124 120.802 120.500 0.297 0.000 2.115 859 R HA -0.201 4.133 4.340 -0.010 0.000 0.230 859 R C 2.263 178.660 176.300 0.162 0.000 1.111 859 R CA 1.387 57.600 56.100 0.187 0.000 0.976 859 R CB -0.334 30.049 30.300 0.137 0.000 0.870 859 R HN 0.454 nan 8.270 nan 0.000 0.445 860 Q N 0.261 120.193 119.800 0.221 0.000 2.079 860 Q HA -0.118 4.217 4.340 -0.010 0.000 0.200 860 Q C 2.047 178.169 176.000 0.204 0.000 0.974 860 Q CA 1.758 57.644 55.803 0.139 0.000 0.840 860 Q CB -0.220 28.660 28.738 0.237 0.000 0.898 860 Q HN 0.395 nan 8.270 nan 0.000 0.430 861 G N 0.698 109.685 108.800 0.312 0.000 2.442 861 G HA2 -0.277 3.678 3.960 -0.010 0.000 0.219 861 G HA3 -0.277 3.678 3.960 -0.010 0.000 0.219 861 G C 0.962 175.956 174.900 0.155 0.000 1.141 861 G CA 1.059 46.305 45.100 0.244 0.000 0.763 861 G HN 0.399 nan 8.290 nan 0.000 0.554 862 D N 0.460 120.946 120.400 0.143 0.000 2.144 862 D HA -0.077 4.557 4.640 -0.010 0.000 0.199 862 D C 2.592 178.949 176.300 0.096 0.000 0.984 862 D CA 0.854 54.910 54.000 0.094 0.000 0.834 862 D CB -0.242 40.608 40.800 0.084 0.000 0.955 862 D HN 0.342 nan 8.370 nan 0.000 0.465 863 M N 0.321 119.995 119.600 0.123 0.000 2.200 863 M HA -0.083 4.391 4.480 -0.010 0.000 0.265 863 M C 2.012 178.432 176.300 0.200 0.000 1.066 863 M CA 1.113 56.510 55.300 0.160 0.000 1.127 863 M CB -0.148 32.551 32.600 0.164 0.000 1.379 863 M HN -0.036 nan 8.290 nan 0.000 0.420 864 E N 0.569 120.900 120.200 0.217 0.000 2.110 864 E HA -0.177 4.167 4.350 -0.010 0.000 0.193 864 E C 1.930 178.550 176.600 0.034 0.000 0.988 864 E CA 1.029 57.492 56.400 0.105 0.000 0.804 864 E CB -0.096 29.646 29.700 0.071 0.000 0.745 864 E HN 0.484 nan 8.360 nan 0.000 0.458 865 K N 0.883 121.312 120.400 0.048 0.000 2.097 865 K HA -0.195 4.119 4.320 -0.010 0.000 0.206 865 K C 2.208 178.818 176.600 0.016 0.000 1.049 865 K CA 1.233 57.534 56.287 0.024 0.000 0.933 865 K CB -0.055 32.461 32.500 0.028 0.000 0.717 865 K HN 0.129 nan 8.250 nan 0.000 0.442 866 E N 1.493 121.711 120.200 0.031 0.000 2.106 866 E HA -0.170 4.174 4.350 -0.010 0.000 0.192 866 E C 1.176 177.781 176.600 0.007 0.000 0.984 866 E CA 1.162 57.576 56.400 0.024 0.000 0.806 866 E CB 0.227 29.951 29.700 0.040 0.000 0.750 866 E HN 0.162 nan 8.360 nan 0.000 0.458 867 K N -0.659 119.740 120.400 -0.002 0.000 2.444 867 K HA 0.093 4.407 4.320 -0.010 0.000 0.193 867 K C 0.754 177.320 176.600 -0.057 0.000 1.024 867 K CA 0.439 56.702 56.287 -0.040 0.000 1.077 867 K CB 0.534 32.982 32.500 -0.087 0.000 0.833 867 K HN 0.284 nan 8.250 nan 0.000 0.517 868 G N 2.066 110.842 108.800 -0.040 0.000 2.221 868 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.265 868 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.265 868 G C 0.155 175.018 174.900 -0.061 0.000 1.041 868 G CA 0.458 45.532 45.100 -0.042 0.000 0.807 868 G HN 0.246 nan 8.290 nan 0.000 0.502 869 V N -3.542 116.324 119.914 -0.079 0.000 3.096 869 V HA 0.840 4.954 4.120 -0.010 0.000 0.319 869 V C 0.711 176.757 176.094 -0.081 0.000 1.103 869 V CA -0.917 61.322 62.300 -0.102 0.000 1.016 869 V CB 1.818 33.539 31.823 -0.169 0.000 1.090 869 V HN 0.479 nan 8.190 nan 0.000 0.449 870 E N 0.517 120.665 120.200 -0.086 0.000 2.452 870 E HA 0.315 4.659 4.350 -0.010 0.000 0.261 870 E C -1.193 175.359 176.600 -0.079 0.000 0.987 870 E CA -0.178 56.180 56.400 -0.070 0.000 0.926 870 E CB 1.089 30.746 29.700 -0.071 0.000 0.934 870 E HN 0.651 nan 8.360 nan 0.000 0.452 871 V N 6.700 126.588 119.914 -0.044 0.000 2.376 871 V HA 0.209 4.323 4.120 -0.010 0.000 0.287 871 V C 0.152 176.257 176.094 0.018 0.000 1.015 871 V CA -0.690 61.595 62.300 -0.025 0.000 0.834 871 V CB 1.111 32.950 31.823 0.026 0.000 1.001 871 V HN 0.673 nan 8.190 nan 0.000 0.428 872 L N 6.633 127.863 121.223 0.011 0.000 2.485 872 L HA 0.131 4.465 4.340 -0.010 0.000 0.275 872 L C -1.059 175.935 176.870 0.207 0.000 1.207 872 L CA -1.090 53.816 54.840 0.111 0.000 0.855 872 L CB 0.726 42.879 42.059 0.156 0.000 1.114 872 L HN 0.401 nan 8.230 nan 0.000 0.485 873 P HA -0.248 nan 4.420 nan 0.000 0.216 873 P C 1.650 179.056 177.300 0.177 0.000 1.154 873 P CA 1.602 64.782 63.100 0.133 0.000 0.865 873 P CB 0.028 31.784 31.700 0.093 0.000 0.789 874 M N -4.554 115.154 119.600 0.180 0.000 2.446 874 M HA -0.039 4.435 4.480 -0.010 0.000 0.263 874 M C 0.815 177.160 176.300 0.074 0.000 1.066 874 M CA 1.950 57.306 55.300 0.093 0.000 1.087 874 M CB -0.864 31.708 32.600 -0.048 0.000 1.406 874 M HN -0.179 nan 8.290 nan 0.000 0.459 875 F N 0.298 120.337 119.950 0.150 0.000 2.695 875 F HA 0.290 4.813 4.527 -0.007 0.000 0.303 875 F C 0.502 176.449 175.800 0.244 0.000 1.091 875 F CA -0.436 57.699 58.000 0.224 0.000 1.300 875 F CB 0.090 39.127 39.000 0.063 0.000 1.071 875 F HN 0.110 nan 8.300 nan 0.000 0.578 876 D N 0.976 121.543 120.400 0.279 0.000 2.396 876 D HA 0.095 4.729 4.640 -0.010 0.000 0.225 876 D C 1.439 177.593 176.300 -0.242 0.000 1.121 876 D CA -0.060 53.970 54.000 0.051 0.000 0.853 876 D CB 0.760 41.591 40.800 0.051 0.000 1.043 876 D HN 0.076 nan 8.370 nan 0.000 0.500 877 R N 2.107 122.280 120.500 -0.545 0.000 2.193 877 R HA -0.083 4.251 4.340 -0.010 0.000 0.229 877 R C 1.071 177.121 176.300 -0.417 0.000 1.110 877 R CA 0.956 56.488 56.100 -0.946 0.000 0.988 877 R CB 0.280 30.188 30.300 -0.653 0.000 0.871 877 R HN 0.231 nan 8.270 nan 0.000 0.458 878 S N 0.141 115.710 115.700 -0.218 0.000 2.562 878 S HA 0.061 4.525 4.470 -0.010 0.000 0.221 878 S C 0.804 175.362 174.600 -0.071 0.000 0.975 878 S CA 0.494 58.626 58.200 -0.113 0.000 0.918 878 S CB 0.278 63.437 63.200 -0.068 0.000 0.772 878 S HN 0.303 nan 8.310 nan 0.000 0.531 879 K N 1.484 121.845 120.400 -0.065 0.000 2.500 879 K HA 0.198 4.512 4.320 -0.010 0.000 0.206 879 K C -0.584 176.018 176.600 0.003 0.000 1.034 879 K CA -0.277 56.001 56.287 -0.014 0.000 1.179 879 K CB -0.098 32.411 32.500 0.015 0.000 0.884 879 K HN 0.148 nan 8.250 nan 0.000 0.493 880 N N 3.020 121.710 118.700 -0.018 0.000 2.770 880 N HA -0.211 4.523 4.740 -0.010 0.000 0.283 880 N C -0.886 174.656 175.510 0.054 0.000 1.009 880 N CA 0.584 53.644 53.050 0.018 0.000 0.828 880 N CB -0.868 37.626 38.487 0.012 0.000 0.939 880 N HN 0.283 nan 8.380 nan 0.000 0.580 881 N N 1.028 119.786 118.700 0.096 0.000 2.479 881 N HA -0.007 4.727 4.740 -0.010 0.000 0.257 881 N C 0.331 175.876 175.510 0.060 0.000 1.232 881 N CA 0.128 53.229 53.050 0.086 0.000 0.920 881 N CB 0.637 39.194 38.487 0.117 0.000 1.105 881 N HN 0.489 nan 8.380 nan 0.000 0.444 882 E N 1.379 121.595 120.200 0.026 0.000 2.229 882 E HA 0.024 4.368 4.350 -0.010 0.000 0.283 882 E C 0.937 177.506 176.600 -0.052 0.000 1.030 882 E CA -0.587 55.818 56.400 0.008 0.000 0.836 882 E CB 0.747 30.457 29.700 0.017 0.000 1.068 882 E HN 0.382 nan 8.360 nan 0.000 0.401 883 L N 5.736 126.917 121.223 -0.069 0.000 2.013 883 L HA -0.190 4.144 4.340 -0.010 0.000 0.212 883 L C 2.007 178.634 176.870 -0.405 0.000 1.073 883 L CA 2.745 57.464 54.840 -0.203 0.000 0.753 883 L CB -0.703 41.282 42.059 -0.125 0.000 0.890 883 L HN 0.773 nan 8.230 nan 0.000 0.432 884 A N -0.573 122.106 122.820 -0.235 0.000 1.883 884 A HA -0.283 4.031 4.320 -0.010 0.000 0.217 884 A C 2.569 180.006 177.584 -0.245 0.000 1.186 884 A CA 2.035 53.938 52.037 -0.222 0.000 0.624 884 A CB -0.719 18.416 19.000 0.224 0.000 0.822 884 A HN 0.526 nan 8.150 nan 0.000 0.444 885 R N -0.796 119.629 120.500 -0.124 0.000 2.092 885 R HA -0.094 4.240 4.340 -0.010 0.000 0.231 885 R C 2.254 178.471 176.300 -0.139 0.000 1.119 885 R CA 1.333 57.380 56.100 -0.089 0.000 0.970 885 R CB -0.559 29.726 30.300 -0.025 0.000 0.864 885 R HN 0.496 nan 8.270 nan 0.000 0.440 886 G N 0.089 108.781 108.800 -0.180 0.000 2.408 886 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.217 886 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.217 886 G C 1.256 176.021 174.900 -0.226 0.000 1.150 886 G CA 0.138 45.139 45.100 -0.164 0.000 0.776 886 G HN 0.258 nan 8.290 nan 0.000 0.542 887 Q N 0.143 119.670 119.800 -0.456 0.000 2.079 887 Q HA 0.073 4.407 4.340 -0.010 0.000 0.200 887 Q C 2.715 178.536 176.000 -0.298 0.000 0.974 887 Q CA 0.612 56.105 55.803 -0.515 0.000 0.840 887 Q CB -0.218 27.739 28.738 -1.303 0.000 0.898 887 Q HN 0.554 nan 8.270 nan 0.000 0.430 888 I N 0.185 120.578 120.570 -0.294 0.000 2.286 888 I HA -0.203 3.961 4.170 -0.010 0.000 0.248 888 I C 2.248 178.218 176.117 -0.245 0.000 1.115 888 I CA 1.180 62.388 61.300 -0.152 0.000 1.392 888 I CB -0.564 37.383 38.000 -0.089 0.000 1.065 888 I HN 0.211 nan 8.210 nan 0.000 0.418 889 G N 0.574 109.217 108.800 -0.263 0.000 2.421 889 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.216 889 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.216 889 G C 1.573 176.321 174.900 -0.253 0.000 1.171 889 G CA 0.368 45.205 45.100 -0.438 0.000 0.775 889 G HN 0.279 nan 8.290 nan 0.000 0.543 890 F N 1.371 121.222 119.950 -0.164 0.000 2.171 890 F HA 0.067 4.587 4.527 -0.010 0.000 0.300 890 F C 2.445 178.218 175.800 -0.046 0.000 1.090 890 F CA 0.656 58.622 58.000 -0.057 0.000 1.293 890 F CB -0.152 38.810 39.000 -0.063 0.000 1.013 890 F HN 0.090 nan 8.300 nan 0.000 0.486 891 I N -0.168 120.351 120.570 -0.086 0.000 2.163 891 I HA -0.300 3.864 4.170 -0.010 0.000 0.240 891 I C 2.087 178.122 176.117 -0.136 0.000 1.081 891 I CA 1.604 62.843 61.300 -0.101 0.000 1.353 891 I CB -0.539 37.462 38.000 0.002 0.000 1.054 891 I HN 0.002 nan 8.210 nan 0.000 0.407 892 D N 0.644 120.908 120.400 -0.227 0.000 2.097 892 D HA -0.150 4.484 4.640 -0.010 0.000 0.195 892 D C 2.135 178.403 176.300 -0.053 0.000 0.989 892 D CA 1.656 55.522 54.000 -0.224 0.000 0.827 892 D CB -0.299 40.219 40.800 -0.470 0.000 0.966 892 D HN 0.352 nan 8.370 nan 0.000 0.456 893 F N -0.372 119.565 119.950 -0.021 0.000 2.416 893 F HA 0.011 4.533 4.527 -0.009 0.000 0.296 893 F C 1.938 177.692 175.800 -0.075 0.000 1.099 893 F CA -0.101 57.887 58.000 -0.020 0.000 1.427 893 F CB 0.450 39.455 39.000 0.009 0.000 1.079 893 F HN -0.162 nan 8.300 nan 0.000 0.536 894 V N -1.124 118.750 119.914 -0.066 0.000 4.197 894 V HA 0.235 4.349 4.120 -0.010 0.000 0.176 894 V C 1.975 177.899 176.094 -0.283 0.000 1.208 894 V CA 0.644 62.777 62.300 -0.279 0.000 1.306 894 V CB -0.739 30.731 31.823 -0.589 0.000 1.585 894 V HN 0.031 nan 8.190 nan 0.000 0.552 895 A N 0.858 123.306 122.820 -0.619 0.000 1.877 895 A HA -0.022 4.292 4.320 -0.010 0.000 0.216 895 A C 2.211 179.885 177.584 0.149 0.000 1.186 895 A CA 2.296 54.215 52.037 -0.196 0.000 0.620 895 A CB -1.315 17.495 19.000 -0.316 0.000 0.822 895 A HN 0.641 nan 8.150 nan 0.000 0.443 896 G N -0.141 108.673 108.800 0.023 0.000 2.421 896 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.216 896 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.216 896 G C 1.636 176.613 174.900 0.128 0.000 1.171 896 G CA 1.509 46.660 45.100 0.086 0.000 0.775 896 G HN 0.549 nan 8.290 nan 0.000 0.543 897 K N 0.188 120.650 120.400 0.104 0.000 2.063 897 K HA -0.068 4.246 4.320 -0.010 0.000 0.208 897 K C 2.030 178.718 176.600 0.147 0.000 1.048 897 K CA 1.059 57.418 56.287 0.119 0.000 0.928 897 K CB -0.732 31.849 32.500 0.135 0.000 0.713 897 K HN 0.220 nan 8.250 nan 0.000 0.442 898 F N -0.023 119.947 119.950 0.034 0.000 2.102 898 F HA -0.088 4.434 4.527 -0.009 0.000 0.298 898 F C 1.666 177.366 175.800 -0.167 0.000 1.105 898 F CA 1.515 59.482 58.000 -0.055 0.000 1.239 898 F CB -0.483 38.503 39.000 -0.024 0.000 0.991 898 F HN 0.026 nan 8.300 nan 0.000 0.474 899 F N 0.469 120.376 119.950 -0.071 0.000 2.146 899 F HA -0.121 4.400 4.527 -0.010 0.000 0.298 899 F C 2.535 178.209 175.800 -0.211 0.000 1.096 899 F CA 1.532 59.410 58.000 -0.204 0.000 1.275 899 F CB -0.591 38.339 39.000 -0.117 0.000 1.008 899 F HN -0.184 nan 8.300 nan 0.000 0.480 900 R N 0.026 120.558 120.500 0.054 0.000 2.081 900 R HA -0.161 4.173 4.340 -0.010 0.000 0.235 900 R C 1.697 177.961 176.300 -0.060 0.000 1.131 900 R CA 1.673 57.777 56.100 0.007 0.000 0.960 900 R CB -0.575 29.744 30.300 0.032 0.000 0.856 900 R HN 0.230 nan 8.270 nan 0.000 0.436 901 D N 0.740 121.071 120.400 -0.115 0.000 2.097 901 D HA -0.124 4.510 4.640 -0.010 0.000 0.197 901 D C 1.923 178.106 176.300 -0.195 0.000 0.984 901 D CA 1.258 55.182 54.000 -0.127 0.000 0.826 901 D CB -0.187 40.541 40.800 -0.119 0.000 0.973 901 D HN 0.335 nan 8.370 nan 0.000 0.460 902 I N -1.674 118.570 120.570 -0.544 0.000 2.353 902 I HA -0.136 4.028 4.170 -0.010 0.000 0.248 902 I C 1.960 177.824 176.117 -0.420 0.000 1.119 902 I CA 0.785 61.615 61.300 -0.782 0.000 1.417 902 I CB -0.358 36.775 38.000 -1.444 0.000 1.078 902 I HN -0.188 nan 8.210 nan 0.000 0.421 903 V N 2.330 122.086 119.914 -0.264 0.000 2.379 903 V HA -0.073 4.041 4.120 -0.010 0.000 0.245 903 V C 2.812 178.867 176.094 -0.065 0.000 1.044 903 V CA 2.066 64.288 62.300 -0.130 0.000 1.036 903 V CB -1.225 30.557 31.823 -0.069 0.000 0.664 903 V HN 0.640 nan 8.190 nan 0.000 0.453 904 G N -0.155 108.630 108.800 -0.026 0.000 2.484 904 G HA2 -0.171 3.783 3.960 -0.010 0.000 0.218 904 G HA3 -0.171 3.783 3.960 -0.010 0.000 0.218 904 G C 1.284 176.238 174.900 0.089 0.000 1.130 904 G CA 0.590 45.728 45.100 0.064 0.000 0.784 904 G HN 0.530 nan 8.290 nan 0.000 0.543 905 N N -0.896 117.785 118.700 -0.031 0.000 2.250 905 N HA 0.178 4.912 4.740 -0.010 0.000 0.190 905 N C 1.117 176.472 175.510 -0.259 0.000 1.116 905 N CA 0.294 53.299 53.050 -0.075 0.000 0.881 905 N CB 1.221 39.638 38.487 -0.117 0.000 1.006 905 N HN 0.335 nan 8.380 nan 0.000 0.491 906 L N -1.704 119.207 121.223 -0.519 0.000 1.978 906 L HA 0.287 4.621 4.340 -0.010 0.000 0.210 906 L C -0.992 175.417 176.870 -0.769 0.000 1.184 906 L CA 0.346 54.760 54.840 -0.710 0.000 1.208 906 L CB -0.069 41.595 42.059 -0.658 0.000 2.497 906 L HN -0.268 nan 8.230 nan 0.000 0.519 907 F N 2.694 122.361 119.950 -0.471 0.000 2.666 907 F HA 0.276 4.797 4.527 -0.010 0.000 0.362 907 F C 1.636 177.243 175.800 -0.323 0.000 1.190 907 F CA -0.442 57.328 58.000 -0.384 0.000 1.328 907 F CB -1.112 37.666 39.000 -0.369 0.000 1.682 907 F HN 0.175 nan 8.300 nan 0.000 0.623 908 H N -0.085 119.033 119.070 0.080 0.000 2.457 908 H HA -0.097 4.453 4.556 -0.010 0.000 0.297 908 H C 2.220 177.582 175.328 0.057 0.000 1.092 908 H CA 1.104 57.178 56.048 0.044 0.000 1.309 908 H CB -0.352 29.431 29.762 0.035 0.000 1.382 908 H HN 0.528 nan 8.280 nan 0.000 0.535 909 G N -0.055 108.841 108.800 0.160 0.000 2.679 909 G HA2 -0.085 3.869 3.960 -0.010 0.000 0.212 909 G HA3 -0.085 3.869 3.960 -0.010 0.000 0.212 909 G C 1.200 176.198 174.900 0.163 0.000 1.137 909 G CA -0.096 45.105 45.100 0.169 0.000 0.787 909 G HN 0.296 nan 8.290 nan 0.000 0.534 910 M N 0.371 119.945 119.600 -0.044 0.000 2.637 910 M HA 0.203 4.677 4.480 -0.010 0.000 0.286 910 M C 1.846 177.928 176.300 -0.363 0.000 1.246 910 M CA -0.246 54.794 55.300 -0.435 0.000 0.978 910 M CB 1.005 33.240 32.600 -0.608 0.000 1.417 910 M HN 0.086 nan 8.290 nan 0.000 0.487 911 Q N 0.908 120.688 119.800 -0.032 0.000 2.181 911 Q HA -0.205 4.129 4.340 -0.010 0.000 0.205 911 Q C 1.683 177.703 176.000 0.034 0.000 0.980 911 Q CA 2.451 58.269 55.803 0.025 0.000 0.862 911 Q CB -0.269 28.537 28.738 0.115 0.000 0.905 911 Q HN 0.753 nan 8.270 nan 0.000 0.429 912 W N -1.068 120.269 121.300 0.061 0.000 2.364 912 W HA -0.158 4.496 4.660 -0.010 0.000 0.281 912 W C 1.677 178.217 176.519 0.035 0.000 1.219 912 W CA 0.830 58.208 57.345 0.055 0.000 1.220 912 W CB -1.125 28.378 29.460 0.072 0.000 1.127 912 W HN 0.141 nan 8.180 nan 0.000 0.556 913 C N 0.625 119.491 119.300 -0.723 0.000 2.446 913 C HA -0.160 4.294 4.460 -0.010 0.000 0.277 913 C C 2.885 177.697 174.990 -0.297 0.000 1.275 913 C CA 1.125 59.784 59.018 -0.599 0.000 1.727 913 C CB -1.313 25.992 27.740 -0.724 0.000 2.010 913 C HN 0.349 nan 8.230 nan 0.000 0.486 914 V N 1.449 121.262 119.914 -0.168 0.000 2.358 914 V HA -0.174 3.941 4.120 -0.010 0.000 0.246 914 V C 2.129 178.217 176.094 -0.009 0.000 1.047 914 V CA 2.162 64.428 62.300 -0.055 0.000 1.035 914 V CB -0.715 31.103 31.823 -0.008 0.000 0.658 914 V HN 0.478 nan 8.190 nan 0.000 0.452 915 D N 0.051 120.466 120.400 0.026 0.000 2.144 915 D HA -0.139 4.495 4.640 -0.010 0.000 0.199 915 D C 2.239 178.578 176.300 0.064 0.000 0.984 915 D CA 1.919 55.955 54.000 0.060 0.000 0.834 915 D CB -0.372 40.488 40.800 0.100 0.000 0.955 915 D HN 0.412 nan 8.370 nan 0.000 0.465 916 T N 0.441 115.041 114.554 0.076 0.000 2.857 916 T HA -0.072 4.272 4.350 -0.010 0.000 0.266 916 T C 2.094 176.832 174.700 0.064 0.000 1.048 916 T CA 0.466 62.620 62.100 0.090 0.000 1.139 916 T CB -0.278 68.677 68.868 0.145 0.000 0.874 916 T HN -0.016 nan 8.240 nan 0.000 0.455 917 V N 2.345 122.265 119.914 0.009 0.000 2.515 917 V HA -0.144 3.970 4.120 -0.010 0.000 0.250 917 V C 2.065 178.199 176.094 0.067 0.000 1.058 917 V CA 1.611 63.927 62.300 0.027 0.000 1.064 917 V CB -0.542 31.251 31.823 -0.051 0.000 0.675 917 V HN 0.386 nan 8.190 nan 0.000 0.461 918 N N -0.039 118.689 118.700 0.047 0.000 2.142 918 N HA -0.125 4.609 4.740 -0.010 0.000 0.186 918 N C 2.071 177.613 175.510 0.053 0.000 1.023 918 N CA 1.709 54.789 53.050 0.050 0.000 0.852 918 N CB -0.482 38.027 38.487 0.037 0.000 0.998 918 N HN 0.516 nan 8.380 nan 0.000 0.424 919 S N 0.937 116.666 115.700 0.048 0.000 2.368 919 S HA -0.038 4.426 4.470 -0.010 0.000 0.224 919 S C 1.614 176.226 174.600 0.020 0.000 1.029 919 S CA 0.935 59.149 58.200 0.024 0.000 0.988 919 S CB -0.111 63.105 63.200 0.027 0.000 0.838 919 S HN 0.236 nan 8.310 nan 0.000 0.462 920 N N 1.400 120.157 118.700 0.095 0.000 2.166 920 N HA -0.055 4.679 4.740 -0.010 0.000 0.186 920 N C 1.857 177.491 175.510 0.206 0.000 1.019 920 N CA 0.866 54.015 53.050 0.166 0.000 0.856 920 N CB -0.553 38.113 38.487 0.298 0.000 0.993 920 N HN 0.476 nan 8.380 nan 0.000 0.426 921 R N 0.808 121.450 120.500 0.238 0.000 2.081 921 R HA -0.032 4.302 4.340 -0.010 0.000 0.235 921 R C 1.894 178.299 176.300 0.175 0.000 1.131 921 R CA 1.376 57.638 56.100 0.270 0.000 0.960 921 R CB -0.164 30.227 30.300 0.152 0.000 0.856 921 R HN 0.179 nan 8.270 nan 0.000 0.436 922 A N 1.125 123.986 122.820 0.070 0.000 1.933 922 A HA -0.153 4.161 4.320 -0.010 0.000 0.218 922 A C 1.948 179.504 177.584 -0.047 0.000 1.175 922 A CA 1.435 53.480 52.037 0.013 0.000 0.628 922 A CB -0.238 18.752 19.000 -0.016 0.000 0.814 922 A HN 0.328 nan 8.150 nan 0.000 0.444 923 K N -1.435 118.869 120.400 -0.160 0.000 2.057 923 K HA -0.173 4.141 4.320 -0.010 0.000 0.206 923 K C 1.841 178.297 176.600 -0.240 0.000 1.050 923 K CA 1.530 57.579 56.287 -0.397 0.000 0.935 923 K CB -0.273 31.663 32.500 -0.941 0.000 0.715 923 K HN 0.729 nan 8.250 nan 0.000 0.439 924 W N 1.506 122.828 121.300 0.036 0.000 2.363 924 W HA -0.181 4.474 4.660 -0.009 0.000 0.296 924 W C 2.572 179.111 176.519 0.033 0.000 1.212 924 W CA 0.445 57.849 57.345 0.099 0.000 1.260 924 W CB -0.103 29.437 29.460 0.134 0.000 1.131 924 W HN 0.160 nan 8.180 nan 0.000 0.530 925 Q N 1.088 121.031 119.800 0.237 0.000 2.084 925 Q HA -0.243 4.091 4.340 -0.010 0.000 0.202 925 Q C 1.974 178.021 176.000 0.079 0.000 0.978 925 Q CA 2.118 58.000 55.803 0.130 0.000 0.844 925 Q CB -0.477 28.311 28.738 0.084 0.000 0.898 925 Q HN 0.397 nan 8.270 nan 0.000 0.426 926 E N -0.560 119.660 120.200 0.033 0.000 2.110 926 E HA -0.175 4.169 4.350 -0.010 0.000 0.193 926 E C 1.816 178.425 176.600 0.015 0.000 0.988 926 E CA 1.222 57.618 56.400 -0.007 0.000 0.804 926 E CB -0.159 29.498 29.700 -0.072 0.000 0.745 926 E HN 0.512 nan 8.360 nan 0.000 0.458 927 I N 0.704 121.304 120.570 0.051 0.000 2.315 927 I HA -0.269 3.895 4.170 -0.010 0.000 0.248 927 I C 2.311 178.489 176.117 0.102 0.000 1.117 927 I CA 0.712 62.066 61.300 0.091 0.000 1.404 927 I CB -0.148 37.971 38.000 0.199 0.000 1.071 927 I HN 0.218 nan 8.210 nan 0.000 0.419 928 L N 0.305 121.598 121.223 0.117 0.000 2.017 928 L HA -0.221 4.113 4.340 -0.010 0.000 0.208 928 L C 1.931 178.836 176.870 0.058 0.000 1.073 928 L CA 1.294 56.187 54.840 0.089 0.000 0.745 928 L CB -0.671 41.440 42.059 0.087 0.000 0.894 928 L HN 0.284 nan 8.230 nan 0.000 0.432 929 D N -0.152 120.277 120.400 0.048 0.000 2.350 929 D HA -0.088 4.546 4.640 -0.010 0.000 0.216 929 D C 1.933 178.248 176.300 0.025 0.000 0.968 929 D CA 1.198 55.217 54.000 0.032 0.000 0.894 929 D CB 0.016 40.830 40.800 0.024 0.000 0.909 929 D HN 0.397 nan 8.370 nan 0.000 0.520 930 G N 0.062 108.879 108.800 0.028 0.000 2.662 930 G HA2 -0.053 3.901 3.960 -0.010 0.000 0.212 930 G HA3 -0.053 3.901 3.960 -0.010 0.000 0.212 930 G C 1.021 175.937 174.900 0.026 0.000 1.141 930 G CA -0.285 44.828 45.100 0.021 0.000 0.797 930 G HN 0.111 nan 8.290 nan 0.000 0.531 931 R N 0.000 120.522 120.500 0.037 0.000 2.786 931 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 931 R CA 0.000 56.122 56.100 0.037 0.000 0.921 931 R CB 0.000 30.329 30.300 0.049 0.000 0.687 931 R HN 0.000 nan 8.270 nan 0.000 0.535