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_A 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 0.000 176.090 176.094 -0.006 0.000 1.182 597 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 597 V CB 0.000 31.826 31.823 0.005 0.000 1.184 598 I N 4.361 124.923 120.570 -0.013 0.000 2.291 598 I HA 0.574 4.739 4.170 -0.009 0.000 0.292 598 I C 1.037 177.143 176.117 -0.018 0.000 1.064 598 I CA -0.070 61.219 61.300 -0.017 0.000 1.269 598 I CB 1.339 39.324 38.000 -0.024 0.000 1.418 598 I HN 0.786 nan 8.210 nan 0.000 0.485 599 A N 6.563 129.375 122.820 -0.014 0.000 2.425 599 A HA 0.387 4.702 4.320 -0.009 0.000 0.242 599 A C 0.086 177.657 177.584 -0.022 0.000 1.077 599 A CA -0.280 51.749 52.037 -0.013 0.000 0.781 599 A CB 0.414 19.409 19.000 -0.008 0.000 1.020 599 A HN 0.486 nan 8.150 nan 0.000 0.494 600 V N 2.287 122.187 119.914 -0.022 0.000 2.498 600 V HA 0.347 4.462 4.120 -0.009 0.000 0.279 600 V C 1.090 177.165 176.094 -0.031 0.000 1.048 600 V CA 0.196 62.476 62.300 -0.033 0.000 0.967 600 V CB 0.927 32.730 31.823 -0.033 0.000 0.988 600 V HN 1.104 nan 8.190 nan 0.000 0.473 601 T N 3.222 117.755 114.554 -0.036 0.000 2.899 601 T HA 0.318 4.663 4.350 -0.009 0.000 0.284 601 T C -1.845 172.832 174.700 -0.039 0.000 1.004 601 T CA -1.785 60.295 62.100 -0.033 0.000 1.043 601 T CB 1.521 70.370 68.868 -0.032 0.000 1.013 601 T HN 0.398 nan 8.240 nan 0.000 0.518 602 P HA -0.032 nan 4.420 nan 0.000 0.217 602 P C 1.260 178.532 177.300 -0.048 0.000 1.150 602 P CA 0.890 63.965 63.100 -0.042 0.000 0.832 602 P CB 0.067 31.746 31.700 -0.035 0.000 0.787 603 E N -0.110 120.065 120.200 -0.041 0.000 2.085 603 E HA -0.197 4.148 4.350 -0.009 0.000 0.194 603 E C 1.906 178.476 176.600 -0.050 0.000 0.994 603 E CA 1.254 57.629 56.400 -0.041 0.000 0.801 603 E CB -0.701 28.979 29.700 -0.033 0.000 0.743 603 E HN 0.424 nan 8.360 nan 0.000 0.453 604 E N 0.183 120.351 120.200 -0.053 0.000 2.077 604 E HA -0.144 4.201 4.350 -0.009 0.000 0.193 604 E C 2.164 178.718 176.600 -0.076 0.000 0.989 604 E CA 0.786 57.148 56.400 -0.063 0.000 0.800 604 E CB -0.081 29.580 29.700 -0.066 0.000 0.746 604 E HN 0.162 nan 8.360 nan 0.000 0.452 605 R N 0.839 121.291 120.500 -0.081 0.000 2.075 605 R HA -0.108 4.227 4.340 -0.009 0.000 0.232 605 R C 2.189 178.420 176.300 -0.116 0.000 1.126 605 R CA 1.122 57.157 56.100 -0.108 0.000 0.963 605 R CB -0.116 30.118 30.300 -0.109 0.000 0.858 605 R HN 0.202 nan 8.270 nan 0.000 0.435 606 E N 0.584 120.730 120.200 -0.090 0.000 2.110 606 E HA -0.174 4.171 4.350 -0.009 0.000 0.193 606 E C 1.957 178.512 176.600 -0.076 0.000 0.988 606 E CA 1.213 57.564 56.400 -0.081 0.000 0.804 606 E CB -0.085 29.579 29.700 -0.060 0.000 0.745 606 E HN 0.350 nan 8.360 nan 0.000 0.458 607 A N 0.574 123.353 122.820 -0.068 0.000 2.019 607 A HA -0.127 4.187 4.320 -0.009 0.000 0.219 607 A C 2.359 179.901 177.584 -0.070 0.000 1.164 607 A CA 1.049 53.051 52.037 -0.058 0.000 0.644 607 A CB -0.250 18.721 19.000 -0.048 0.000 0.805 607 A HN 0.121 nan 8.150 nan 0.000 0.449 608 V N -0.573 119.287 119.914 -0.089 0.000 2.379 608 V HA -0.145 3.970 4.120 -0.009 0.000 0.243 608 V C 2.418 178.442 176.094 -0.116 0.000 1.035 608 V CA 1.515 63.758 62.300 -0.095 0.000 1.035 608 V CB -0.534 31.229 31.823 -0.101 0.000 0.673 608 V HN 0.459 nan 8.190 nan 0.000 0.457 609 M N 1.072 120.586 119.600 -0.144 0.000 2.460 609 M HA -0.049 4.425 4.480 -0.009 0.000 0.263 609 M C 2.296 178.542 176.300 -0.091 0.000 1.071 609 M CA 1.618 56.836 55.300 -0.137 0.000 1.096 609 M CB -1.439 31.059 32.600 -0.169 0.000 1.408 609 M HN 0.612 nan 8.290 nan 0.000 0.463 610 S N -0.402 115.246 115.700 -0.086 0.000 2.527 610 S HA 0.061 4.526 4.470 -0.009 0.000 0.222 610 S C 0.946 175.495 174.600 -0.086 0.000 0.985 610 S CA -0.195 57.965 58.200 -0.066 0.000 0.921 610 S CB -0.281 62.890 63.200 -0.049 0.000 0.772 610 S HN 0.272 nan 8.310 nan 0.000 0.529 611 I N 3.700 124.178 120.570 -0.153 0.000 2.662 611 I HA 0.174 4.339 4.170 -0.009 0.000 0.285 611 I C 0.020 175.921 176.117 -0.359 0.000 1.161 611 I CA 0.224 61.346 61.300 -0.297 0.000 1.415 611 I CB -0.197 37.478 38.000 -0.541 0.000 1.385 611 I HN 0.259 nan 8.210 nan 0.000 0.552 612 D N 6.029 126.309 120.400 -0.200 0.000 2.392 612 D HA 0.271 4.905 4.640 -0.009 0.000 0.228 612 D C 0.406 176.719 176.300 0.021 0.000 1.074 612 D CA -0.295 53.663 54.000 -0.070 0.000 0.838 612 D CB 0.556 41.380 40.800 0.040 0.000 1.067 612 D HN 0.294 nan 8.370 nan 0.000 0.511 613 F N 2.397 122.509 119.950 0.269 0.000 2.619 613 F HA 0.247 4.769 4.527 -0.008 0.000 0.293 613 F C 2.143 178.117 175.800 0.291 0.000 1.119 613 F CA 0.453 58.685 58.000 0.388 0.000 1.445 613 F CB 0.148 39.357 39.000 0.348 0.000 1.119 613 F HN 0.642 nan 8.300 nan 0.000 0.573 614 G N 0.759 109.755 108.800 0.328 0.000 2.543 614 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.286 614 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.286 614 G C 0.941 175.930 174.900 0.148 0.000 1.153 614 G CA 0.001 45.214 45.100 0.188 0.000 0.968 614 G HN 0.688 nan 8.290 nan 0.000 0.544 615 G N -0.776 108.071 108.800 0.078 0.000 4.424 615 G HA2 0.666 4.621 3.960 -0.009 0.000 0.287 615 G HA3 0.666 4.621 3.960 -0.009 0.000 0.287 615 G C 0.934 175.801 174.900 -0.056 0.000 1.023 615 G CA 1.631 46.734 45.100 0.005 0.000 0.790 615 G HN 1.719 nan 8.290 nan 0.000 0.468 616 A N -0.110 122.669 122.820 -0.069 0.000 2.167 616 A HA 0.509 4.823 4.320 -0.009 0.000 0.214 616 A C 0.303 177.537 177.584 -0.583 0.000 1.151 616 A CA 0.583 52.420 52.037 -0.334 0.000 0.735 616 A CB -0.151 18.586 19.000 -0.439 0.000 0.802 616 A HN 0.373 nan 8.150 nan 0.000 0.467 617 Y N -1.814 118.447 120.300 -0.066 0.000 2.545 617 Y HA 0.546 5.091 4.550 -0.009 0.000 0.348 617 Y C -0.830 174.805 175.900 -0.441 0.000 1.002 617 Y CA -1.814 56.196 58.100 -0.149 0.000 1.039 617 Y CB 1.419 39.833 38.460 -0.077 0.000 1.271 617 Y HN 0.044 nan 8.280 nan 0.000 0.467 618 D N 1.820 122.144 120.400 -0.126 0.000 2.446 618 D HA 0.259 4.894 4.640 -0.009 0.000 0.251 618 D C -0.218 175.952 176.300 -0.215 0.000 1.137 618 D CA -0.425 53.435 54.000 -0.233 0.000 0.890 618 D CB 0.149 40.901 40.800 -0.080 0.000 1.071 618 D HN 0.546 nan 8.370 nan 0.000 0.528 619 F N 1.051 120.778 119.950 -0.373 0.000 2.546 619 F HA -0.090 4.431 4.527 -0.009 0.000 0.298 619 F C 2.384 177.920 175.800 -0.441 0.000 1.120 619 F CA 0.785 58.385 58.000 -0.667 0.000 1.456 619 F CB 0.166 38.739 39.000 -0.711 0.000 1.088 619 F HN 0.353 nan 8.300 nan 0.000 0.572 620 T N -3.904 110.569 114.554 -0.135 0.000 3.107 620 T HA 0.053 4.398 4.350 -0.009 0.000 0.249 620 T C 0.672 175.402 174.700 0.050 0.000 1.096 620 T CA -0.092 61.962 62.100 -0.077 0.000 1.012 620 T CB -0.017 68.845 68.868 -0.010 0.000 0.977 620 T HN 0.044 nan 8.240 nan 0.000 0.527 621 S N 1.651 117.374 115.700 0.040 0.000 2.554 621 S HA 0.431 4.896 4.470 -0.009 0.000 0.278 621 S C -1.931 172.717 174.600 0.079 0.000 1.242 621 S CA -1.616 56.608 58.200 0.040 0.000 1.051 621 S CB 1.397 64.622 63.200 0.041 0.000 0.986 621 S HN -0.018 nan 8.310 nan 0.000 0.502 622 P HA 0.078 nan 4.420 nan 0.000 0.222 622 P C 1.147 178.494 177.300 0.079 0.000 1.147 622 P CA 0.688 63.781 63.100 -0.011 0.000 0.790 622 P CB -0.037 31.406 31.700 -0.429 0.000 0.780 623 G N -1.406 107.426 108.800 0.053 0.000 2.813 623 G HA2 -0.097 3.858 3.960 -0.009 0.000 0.209 623 G HA3 -0.097 3.858 3.960 -0.009 0.000 0.209 623 G C 0.126 175.122 174.900 0.159 0.000 1.150 623 G CA -0.318 44.834 45.100 0.086 0.000 0.785 623 G HN 0.187 nan 8.290 nan 0.000 0.535 624 F N 2.025 122.027 119.950 0.088 0.000 2.608 624 F HA 0.286 4.808 4.527 -0.009 0.000 0.380 624 F C -0.038 175.851 175.800 0.149 0.000 1.083 624 F CA -1.237 56.847 58.000 0.140 0.000 1.266 624 F CB 0.615 39.705 39.000 0.149 0.000 1.076 624 F HN 0.005 nan 8.300 nan 0.000 0.574 625 N N 6.671 124.965 118.700 -0.678 0.000 2.564 625 N HA 0.115 4.849 4.740 -0.009 0.000 0.248 625 N C 0.389 175.369 175.510 -0.883 0.000 0.986 625 N CA -0.545 52.186 53.050 -0.531 0.000 0.921 625 N CB 0.905 39.299 38.487 -0.155 0.000 1.136 625 N HN 0.791 nan 8.380 nan 0.000 0.509 626 L N 3.954 124.650 121.223 -0.877 0.000 2.191 626 L HA 0.118 4.453 4.340 -0.009 0.000 0.212 626 L C 1.117 177.664 176.870 -0.538 0.000 1.103 626 L CA 1.678 56.119 54.840 -0.666 0.000 0.769 626 L CB -0.586 41.254 42.059 -0.365 0.000 0.908 626 L HN 0.535 nan 8.230 nan 0.000 0.438 627 F N -0.181 119.519 119.950 -0.417 0.000 2.234 627 F HA -0.165 4.357 4.527 -0.009 0.000 0.299 627 F C 2.541 178.204 175.800 -0.228 0.000 1.087 627 F CA 1.505 59.276 58.000 -0.381 0.000 1.340 627 F CB -0.304 38.445 39.000 -0.419 0.000 1.031 627 F HN 0.235 nan 8.300 nan 0.000 0.500 628 E N 0.451 120.649 120.200 -0.004 0.000 2.051 628 E HA -0.171 4.174 4.350 -0.009 0.000 0.192 628 E C 2.289 178.978 176.600 0.147 0.000 0.991 628 E CA 1.400 57.852 56.400 0.087 0.000 0.799 628 E CB -0.071 29.728 29.700 0.166 0.000 0.748 628 E HN 0.194 nan 8.360 nan 0.000 0.449 629 V N 1.132 121.090 119.914 0.072 0.000 2.343 629 V HA -0.256 3.859 4.120 -0.009 0.000 0.247 629 V C 2.425 178.632 176.094 0.189 0.000 1.051 629 V CA 2.035 64.436 62.300 0.168 0.000 1.036 629 V CB -0.511 31.304 31.823 -0.014 0.000 0.654 629 V HN 0.249 nan 8.190 nan 0.000 0.451 630 R N -0.187 120.296 120.500 -0.029 0.000 2.081 630 R HA -0.193 4.142 4.340 -0.009 0.000 0.235 630 R C 2.402 178.701 176.300 -0.001 0.000 1.131 630 R CA 1.758 57.796 56.100 -0.104 0.000 0.960 630 R CB -0.296 29.757 30.300 -0.412 0.000 0.856 630 R HN 0.631 nan 8.270 nan 0.000 0.436 631 E N 1.054 121.263 120.200 0.016 0.000 2.107 631 E HA -0.166 4.178 4.350 -0.009 0.000 0.191 631 E C 1.410 178.033 176.600 0.039 0.000 0.982 631 E CA 1.110 57.524 56.400 0.022 0.000 0.809 631 E CB 0.261 29.970 29.700 0.014 0.000 0.756 631 E HN 0.249 nan 8.360 nan 0.000 0.459 632 K N -0.680 119.765 120.400 0.075 0.000 2.211 632 K HA -0.004 4.310 4.320 -0.009 0.000 0.201 632 K C -0.029 176.498 176.600 -0.122 0.000 1.052 632 K CA 0.290 56.567 56.287 -0.017 0.000 0.973 632 K CB 0.141 32.627 32.500 -0.023 0.000 0.766 632 K HN 0.061 nan 8.250 nan 0.000 0.466 633 Y N 1.293 121.629 120.300 0.060 0.000 2.316 633 Y HA -0.040 4.505 4.550 -0.008 0.000 0.331 633 Y C 1.667 177.587 175.900 0.032 0.000 1.083 633 Y CA -0.514 57.613 58.100 0.045 0.000 1.206 633 Y CB 1.309 39.798 38.460 0.049 0.000 1.195 633 Y HN 0.055 nan 8.280 nan 0.000 0.497 634 S N 0.474 116.246 115.700 0.120 0.000 2.442 634 S HA -0.086 4.378 4.470 -0.009 0.000 0.236 634 S C 0.342 175.003 174.600 0.101 0.000 1.007 634 S CA 1.011 59.260 58.200 0.081 0.000 0.965 634 S CB -0.017 63.211 63.200 0.046 0.000 0.773 634 S HN 0.628 nan 8.310 nan 0.000 0.504 635 E N 1.828 122.111 120.200 0.139 0.000 3.167 635 E HA 0.253 4.598 4.350 -0.009 0.000 0.212 635 E C -2.047 174.639 176.600 0.143 0.000 1.143 635 E CA -2.104 54.362 56.400 0.109 0.000 1.002 635 E CB 1.393 31.134 29.700 0.069 0.000 1.315 635 E HN 0.377 nan 8.360 nan 0.000 0.422 636 P HA -0.148 nan 4.420 nan 0.000 0.218 636 P C 1.386 178.866 177.300 0.301 0.000 1.148 636 P CA 0.876 64.110 63.100 0.224 0.000 0.822 636 P CB 0.336 32.153 31.700 0.194 0.000 0.784 637 M N -0.213 119.532 119.600 0.242 0.000 2.175 637 M HA -0.083 4.392 4.480 -0.009 0.000 0.264 637 M C 1.525 177.890 176.300 0.109 0.000 1.063 637 M CA 1.486 56.882 55.300 0.159 0.000 1.119 637 M CB -1.401 31.207 32.600 0.012 0.000 1.377 637 M HN -0.065 nan 8.290 nan 0.000 0.415 638 D N 0.437 120.874 120.400 0.062 0.000 2.123 638 D HA -0.010 4.624 4.640 -0.009 0.000 0.200 638 D C 1.993 178.307 176.300 0.024 0.000 0.976 638 D CA 1.395 55.405 54.000 0.017 0.000 0.831 638 D CB -0.083 40.709 40.800 -0.014 0.000 0.974 638 D HN 0.272 nan 8.370 nan 0.000 0.469 639 A N 1.197 124.019 122.820 0.003 0.000 1.902 639 A HA -0.056 4.259 4.320 -0.009 0.000 0.217 639 A C 2.316 179.963 177.584 0.106 0.000 1.181 639 A CA 2.153 54.145 52.037 -0.074 0.000 0.623 639 A CB -0.657 18.179 19.000 -0.274 0.000 0.818 639 A HN 0.230 nan 8.150 nan 0.000 0.443 640 A N -0.167 122.747 122.820 0.157 0.000 1.902 640 A HA 0.170 4.485 4.320 -0.009 0.000 0.217 640 A C 2.480 180.142 177.584 0.130 0.000 1.181 640 A CA 2.017 54.138 52.037 0.140 0.000 0.623 640 A CB -0.950 18.219 19.000 0.282 0.000 0.818 640 A HN 1.055 nan 8.150 nan 0.000 0.443 641 A N -0.538 122.452 122.820 0.282 0.000 1.930 641 A HA 0.148 4.463 4.320 -0.009 0.000 0.217 641 A C 2.350 180.035 177.584 0.168 0.000 1.175 641 A CA 1.798 54.003 52.037 0.280 0.000 0.627 641 A CB -1.230 17.867 19.000 0.162 0.000 0.815 641 A HN 0.707 nan 8.150 nan 0.000 0.443 642 G N -0.640 108.252 108.800 0.154 0.000 2.422 642 G HA2 -0.046 3.909 3.960 -0.009 0.000 0.218 642 G HA3 -0.046 3.909 3.960 -0.009 0.000 0.218 642 G C 1.470 176.447 174.900 0.130 0.000 1.140 642 G CA 1.102 46.348 45.100 0.244 0.000 0.775 642 G HN 0.294 nan 8.290 nan 0.000 0.545 643 V N 1.253 121.042 119.914 -0.209 0.000 2.261 643 V HA -0.211 3.903 4.120 -0.009 0.000 0.246 643 V C 3.206 178.926 176.094 -0.624 0.000 1.047 643 V CA 1.970 63.678 62.300 -0.986 0.000 1.015 643 V CB -0.533 30.678 31.823 -1.020 0.000 0.642 643 V HN 0.398 nan 8.190 nan 0.000 0.446 644 V N -1.889 117.855 119.914 -0.283 0.000 2.427 644 V HA -0.275 3.840 4.120 -0.009 0.000 0.248 644 V C 2.274 178.374 176.094 0.010 0.000 1.051 644 V CA 2.155 64.371 62.300 -0.139 0.000 1.048 644 V CB -1.315 30.474 31.823 -0.057 0.000 0.666 644 V HN 0.531 nan 8.190 nan 0.000 0.456 645 Y N 2.439 122.751 120.300 0.020 0.000 2.181 645 Y HA -0.200 4.345 4.550 -0.008 0.000 0.288 645 Y C 2.562 178.556 175.900 0.156 0.000 1.146 645 Y CA 2.286 60.454 58.100 0.113 0.000 1.164 645 Y CB -0.467 38.053 38.460 0.100 0.000 0.982 645 Y HN 0.430 nan 8.280 nan 0.000 0.515 646 N N -0.105 118.714 118.700 0.198 0.000 2.084 646 N HA -0.214 4.521 4.740 -0.009 0.000 0.190 646 N C 1.797 177.351 175.510 0.073 0.000 1.030 646 N CA 1.453 54.625 53.050 0.204 0.000 0.849 646 N CB -0.469 38.222 38.487 0.340 0.000 1.012 646 N HN 0.386 nan 8.380 nan 0.000 0.423 647 L N 0.566 121.775 121.223 -0.025 0.000 2.012 647 L HA -0.051 4.283 4.340 -0.009 0.000 0.210 647 L C 1.902 178.738 176.870 -0.057 0.000 1.073 647 L CA 1.567 56.347 54.840 -0.099 0.000 0.748 647 L CB -0.598 41.317 42.059 -0.240 0.000 0.891 647 L HN 0.314 nan 8.230 nan 0.000 0.431 648 L N -2.077 119.136 121.223 -0.018 0.000 2.044 648 L HA -0.230 4.105 4.340 -0.009 0.000 0.205 648 L C 2.498 179.370 176.870 0.004 0.000 1.075 648 L CA 1.591 56.461 54.840 0.050 0.000 0.747 648 L CB -0.909 41.214 42.059 0.107 0.000 0.903 648 L HN 0.572 nan 8.230 nan 0.000 0.435 649 W N 1.927 123.072 121.300 -0.258 0.000 2.355 649 W HA -0.197 4.458 4.660 -0.008 0.000 0.309 649 W C 1.838 178.272 176.519 -0.141 0.000 1.206 649 W CA 1.664 58.843 57.345 -0.276 0.000 1.284 649 W CB -0.263 28.858 29.460 -0.564 0.000 1.145 649 W HN 0.268 nan 8.180 nan 0.000 0.502 650 N N 0.249 118.884 118.700 -0.109 0.000 2.573 650 N HA -0.158 4.576 4.740 -0.009 0.000 0.187 650 N C 1.839 177.235 175.510 -0.190 0.000 1.107 650 N CA 1.166 54.134 53.050 -0.137 0.000 0.918 650 N CB -0.085 38.401 38.487 -0.002 0.000 0.966 650 N HN 0.045 nan 8.380 nan 0.000 0.448 651 S N -0.481 115.113 115.700 -0.178 0.000 2.461 651 S HA 0.086 4.550 4.470 -0.009 0.000 0.228 651 S C 1.771 176.225 174.600 -0.244 0.000 1.005 651 S CA 0.794 58.905 58.200 -0.147 0.000 0.942 651 S CB -0.007 63.182 63.200 -0.018 0.000 0.776 651 S HN 0.412 nan 8.310 nan 0.000 0.514 652 G N 1.097 109.671 108.800 -0.376 0.000 2.225 652 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.254 652 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.254 652 G C 0.698 175.355 174.900 -0.406 0.000 0.988 652 G CA 0.423 45.259 45.100 -0.440 0.000 0.625 652 G HN 0.506 nan 8.290 nan 0.000 0.527 653 L N 0.643 121.702 121.223 -0.274 0.000 2.027 653 L HA -0.005 4.329 4.340 -0.009 0.000 0.206 653 L C 0.398 177.009 176.870 -0.431 0.000 1.074 653 L CA 1.966 56.678 54.840 -0.213 0.000 0.745 653 L CB -1.197 40.912 42.059 0.085 0.000 0.898 653 L HN 0.205 nan 8.230 nan 0.000 0.433 654 P HA -0.214 nan 4.420 nan 0.000 0.215 654 P C 1.427 178.574 177.300 -0.254 0.000 1.157 654 P CA 1.384 64.317 63.100 -0.277 0.000 0.868 654 P CB 0.074 31.826 31.700 0.087 0.000 0.788 655 E N 0.062 119.988 120.200 -0.458 0.000 2.072 655 E HA -0.235 4.110 4.350 -0.009 0.000 0.191 655 E C 2.070 178.491 176.600 -0.298 0.000 0.985 655 E CA 1.077 57.285 56.400 -0.321 0.000 0.801 655 E CB -0.224 29.190 29.700 -0.477 0.000 0.750 655 E HN 0.040 nan 8.360 nan 0.000 0.452 656 K N -0.428 119.701 120.400 -0.453 0.000 2.103 656 K HA -0.145 4.170 4.320 -0.009 0.000 0.207 656 K C 0.795 176.958 176.600 -0.730 0.000 1.048 656 K CA 1.269 57.186 56.287 -0.617 0.000 0.930 656 K CB -0.075 31.927 32.500 -0.830 0.000 0.716 656 K HN 0.096 nan 8.250 nan 0.000 0.444 657 F N 0.148 119.941 119.950 -0.261 0.000 2.668 657 F HA 0.301 4.824 4.527 -0.007 0.000 0.297 657 F C 1.098 176.853 175.800 -0.075 0.000 1.124 657 F CA 0.127 58.016 58.000 -0.185 0.000 1.353 657 F CB 0.732 39.555 39.000 -0.295 0.000 0.992 657 F HN 0.218 nan 8.300 nan 0.000 0.524 658 G N 0.290 109.106 108.800 0.026 0.000 2.179 658 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.257 658 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.257 658 G C 0.194 175.176 174.900 0.138 0.000 1.010 658 G CA 0.104 45.253 45.100 0.081 0.000 0.736 658 G HN 0.493 nan 8.290 nan 0.000 0.513 659 C N 1.312 120.708 119.300 0.160 0.000 2.325 659 C HA 0.723 5.178 4.460 -0.009 0.000 0.347 659 C C 1.298 176.466 174.990 0.297 0.000 1.263 659 C CA -1.108 58.047 59.018 0.228 0.000 1.806 659 C CB -0.360 27.550 27.740 0.282 0.000 2.405 659 C HN 0.533 nan 8.230 nan 0.000 0.537 660 R N 4.044 124.678 120.500 0.224 0.000 2.582 660 R HA 0.151 4.486 4.340 -0.009 0.000 0.271 660 R C 1.303 177.675 176.300 0.119 0.000 1.078 660 R CA -0.218 55.992 56.100 0.183 0.000 1.127 660 R CB 0.777 31.138 30.300 0.103 0.000 1.038 660 R HN 0.774 nan 8.270 nan 0.000 0.500 661 E N 1.250 121.366 120.200 -0.140 0.000 2.049 661 E HA -0.350 3.995 4.350 -0.009 0.000 0.198 661 E C 1.827 178.415 176.600 -0.021 0.000 1.007 661 E CA 1.657 57.835 56.400 -0.369 0.000 0.809 661 E CB 0.020 29.356 29.700 -0.607 0.000 0.749 661 E HN 0.541 nan 8.360 nan 0.000 0.450 662 Q N 0.147 119.929 119.800 -0.031 0.000 2.167 662 Q HA -0.136 4.199 4.340 -0.009 0.000 0.202 662 Q C 1.901 177.941 176.000 0.067 0.000 0.970 662 Q CA 1.622 57.425 55.803 0.000 0.000 0.855 662 Q CB 0.124 28.851 28.738 -0.019 0.000 0.911 662 Q HN 0.193 nan 8.270 nan 0.000 0.438 663 T N 1.264 115.874 114.554 0.094 0.000 2.737 663 T HA -0.153 4.192 4.350 -0.009 0.000 0.265 663 T C 1.655 176.468 174.700 0.188 0.000 1.038 663 T CA 1.147 63.321 62.100 0.124 0.000 1.144 663 T CB -0.267 68.673 68.868 0.120 0.000 0.866 663 T HN 0.248 nan 8.240 nan 0.000 0.434 664 L N 1.086 122.449 121.223 0.234 0.000 2.017 664 L HA 0.025 4.360 4.340 -0.009 0.000 0.208 664 L C 2.171 179.269 176.870 0.380 0.000 1.073 664 L CA 1.527 56.559 54.840 0.319 0.000 0.745 664 L CB -0.899 41.371 42.059 0.352 0.000 0.894 664 L HN 0.155 nan 8.230 nan 0.000 0.432 665 L N -0.008 121.422 121.223 0.344 0.000 2.046 665 L HA -0.181 4.153 4.340 -0.009 0.000 0.208 665 L C 2.256 179.203 176.870 0.128 0.000 1.077 665 L CA 1.661 56.633 54.840 0.219 0.000 0.747 665 L CB -1.124 40.907 42.059 -0.047 0.000 0.896 665 L HN 0.369 nan 8.230 nan 0.000 0.432 666 N N -0.775 117.992 118.700 0.113 0.000 2.120 666 N HA -0.246 4.489 4.740 -0.009 0.000 0.188 666 N C 1.820 177.394 175.510 0.106 0.000 1.024 666 N CA 1.678 54.773 53.050 0.075 0.000 0.852 666 N CB -0.590 37.941 38.487 0.072 0.000 1.003 666 N HN 0.450 nan 8.380 nan 0.000 0.424 667 F N 1.787 121.757 119.950 0.033 0.000 2.095 667 F HA -0.067 4.455 4.527 -0.008 0.000 0.298 667 F C 2.124 177.948 175.800 0.040 0.000 1.104 667 F CA 1.112 59.123 58.000 0.018 0.000 1.232 667 F CB -0.422 38.584 39.000 0.010 0.000 0.987 667 F HN -0.074 nan 8.300 nan 0.000 0.475 668 I N 0.129 120.739 120.570 0.068 0.000 2.208 668 I HA -0.344 3.821 4.170 -0.009 0.000 0.245 668 I C 2.359 178.407 176.117 -0.115 0.000 1.097 668 I CA 1.448 62.750 61.300 0.003 0.000 1.363 668 I CB -0.587 37.535 38.000 0.202 0.000 1.051 668 I HN 0.210 nan 8.210 nan 0.000 0.413 669 L N -0.240 120.922 121.223 -0.102 0.000 2.156 669 L HA -0.169 4.166 4.340 -0.009 0.000 0.208 669 L C 2.651 179.399 176.870 -0.202 0.000 1.095 669 L CA 0.838 55.573 54.840 -0.175 0.000 0.770 669 L CB -0.535 41.455 42.059 -0.115 0.000 0.914 669 L HN 0.307 nan 8.230 nan 0.000 0.439 670 Q N -0.737 118.956 119.800 -0.180 0.000 2.172 670 Q HA -0.154 4.181 4.340 -0.009 0.000 0.200 670 Q C 2.458 178.319 176.000 -0.232 0.000 0.964 670 Q CA 1.397 57.095 55.803 -0.175 0.000 0.855 670 Q CB -0.446 28.216 28.738 -0.127 0.000 0.918 670 Q HN 0.562 nan 8.270 nan 0.000 0.444 671 C N 0.255 119.366 119.300 -0.315 0.000 2.453 671 C HA -0.080 4.375 4.460 -0.009 0.000 0.277 671 C C 2.827 177.780 174.990 -0.062 0.000 1.262 671 C CA 0.527 59.419 59.018 -0.211 0.000 1.718 671 C CB -0.849 26.766 27.740 -0.208 0.000 2.031 671 C HN 0.517 nan 8.230 nan 0.000 0.480 672 R N 0.797 121.124 120.500 -0.289 0.000 2.103 672 R HA -0.154 4.181 4.340 -0.009 0.000 0.242 672 R C 2.336 178.457 176.300 -0.297 0.000 1.142 672 R CA 1.545 57.252 56.100 -0.654 0.000 0.960 672 R CB -0.258 29.308 30.300 -1.223 0.000 0.858 672 R HN 0.527 nan 8.270 nan 0.000 0.439 673 R N -0.332 120.022 120.500 -0.242 0.000 2.193 673 R HA -0.091 4.244 4.340 -0.009 0.000 0.229 673 R C 1.803 178.021 176.300 -0.135 0.000 1.110 673 R CA 1.316 57.316 56.100 -0.166 0.000 0.988 673 R CB -0.062 30.154 30.300 -0.142 0.000 0.871 673 R HN 0.234 nan 8.270 nan 0.000 0.458 674 R N -0.800 119.591 120.500 -0.181 0.000 2.359 674 R HA 0.099 4.434 4.340 -0.009 0.000 0.231 674 R C -0.453 175.634 176.300 -0.355 0.000 0.913 674 R CA -0.001 55.951 56.100 -0.248 0.000 1.075 674 R CB 0.414 30.533 30.300 -0.301 0.000 1.087 674 R HN 0.112 nan 8.270 nan 0.000 0.515 675 Y N 0.779 121.051 120.300 -0.048 0.000 2.323 675 Y HA 0.306 4.850 4.550 -0.010 0.000 0.331 675 Y C 0.729 176.633 175.900 0.006 0.000 1.092 675 Y CA -0.724 57.380 58.100 0.006 0.000 1.150 675 Y CB 0.985 39.463 38.460 0.030 0.000 1.200 675 Y HN -0.222 nan 8.280 nan 0.000 0.472 676 R N 1.657 122.264 120.500 0.177 0.000 2.546 676 R HA 0.416 4.751 4.340 -0.009 0.000 0.266 676 R C -0.162 176.218 176.300 0.134 0.000 1.086 676 R CA -1.001 55.175 56.100 0.127 0.000 1.160 676 R CB 0.673 31.049 30.300 0.125 0.000 1.138 676 R HN 0.622 nan 8.270 nan 0.000 0.567 677 R N 1.398 121.958 120.500 0.101 0.000 4.556 677 R HA 0.084 4.419 4.340 -0.009 0.000 0.197 677 R C 0.025 176.392 176.300 0.112 0.000 1.791 677 R CA -0.180 55.980 56.100 0.100 0.000 1.526 677 R CB -0.464 29.883 30.300 0.079 0.000 1.410 677 R HN 0.324 nan 8.270 nan 0.000 0.826 678 V N -2.294 117.701 119.914 0.136 0.000 2.973 678 V HA 0.368 4.483 4.120 -0.009 0.000 0.314 678 V C -1.857 174.319 176.094 0.137 0.000 1.066 678 V CA -2.183 60.203 62.300 0.142 0.000 1.021 678 V CB 1.632 33.565 31.823 0.183 0.000 1.076 678 V HN 0.098 nan 8.190 nan 0.000 0.462 679 P HA -0.098 nan 4.420 nan 0.000 0.215 679 P C 0.763 178.159 177.300 0.160 0.000 1.153 679 P CA 1.819 64.993 63.100 0.124 0.000 0.853 679 P CB 0.040 31.792 31.700 0.086 0.000 0.788 680 Y N -2.182 118.096 120.300 -0.036 0.000 2.678 680 Y HA 0.197 4.742 4.550 -0.009 0.000 0.274 680 Y C 0.978 176.724 175.900 -0.256 0.000 1.114 680 Y CA 0.411 58.419 58.100 -0.154 0.000 1.274 680 Y CB -0.378 37.856 38.460 -0.377 0.000 1.438 680 Y HN -0.144 nan 8.280 nan 0.000 0.493 681 H N 1.976 120.944 119.070 -0.170 0.000 3.332 681 H HA 0.168 4.719 4.556 -0.009 0.000 0.235 681 H C -0.576 174.728 175.328 -0.040 0.000 1.633 681 H CA -0.087 55.783 56.048 -0.296 0.000 1.288 681 H CB -0.995 28.436 29.762 -0.552 0.000 1.547 681 H HN 0.406 nan 8.280 nan 0.000 0.622 682 N N -1.290 117.404 118.700 -0.010 0.000 2.671 682 N HA 0.028 4.763 4.740 -0.009 0.000 0.303 682 N C 0.722 176.104 175.510 -0.214 0.000 1.277 682 N CA -0.891 52.185 53.050 0.043 0.000 0.933 682 N CB 0.230 38.758 38.487 0.068 0.000 1.190 682 N HN 0.017 nan 8.380 nan 0.000 0.600 683 F N -0.217 119.440 119.950 -0.487 0.000 2.154 683 F HA -0.119 4.402 4.527 -0.009 0.000 0.301 683 F C 1.354 176.801 175.800 -0.590 0.000 1.087 683 F CA 1.282 58.824 58.000 -0.762 0.000 1.274 683 F CB -0.535 38.114 39.000 -0.584 0.000 1.009 683 F HN 0.520 nan 8.300 nan 0.000 0.485 684 Y N -1.552 118.591 120.300 -0.262 0.000 2.274 684 Y HA -0.278 4.267 4.550 -0.009 0.000 0.290 684 Y C 2.648 178.393 175.900 -0.259 0.000 1.145 684 Y CA 1.472 59.398 58.100 -0.291 0.000 1.203 684 Y CB -0.890 37.473 38.460 -0.162 0.000 0.984 684 Y HN 0.229 nan 8.280 nan 0.000 0.533 685 H N 0.441 119.342 119.070 -0.282 0.000 2.357 685 H HA -0.139 4.411 4.556 -0.009 0.000 0.301 685 H C 2.145 177.228 175.328 -0.409 0.000 1.082 685 H CA 2.067 57.826 56.048 -0.480 0.000 1.342 685 H CB -0.453 28.853 29.762 -0.760 0.000 1.389 685 H HN 0.171 nan 8.280 nan 0.000 0.511 686 V N -1.665 117.861 119.914 -0.646 0.000 2.667 686 V HA -0.066 4.049 4.120 -0.009 0.000 0.252 686 V C 2.285 178.077 176.094 -0.502 0.000 1.065 686 V CA 1.259 63.220 62.300 -0.564 0.000 1.083 686 V CB -0.928 30.590 31.823 -0.507 0.000 0.692 686 V HN 0.298 nan 8.190 nan 0.000 0.468 687 V N 1.707 121.241 119.914 -0.633 0.000 2.358 687 V HA -0.242 3.873 4.120 -0.009 0.000 0.246 687 V C 2.556 178.471 176.094 -0.297 0.000 1.047 687 V CA 2.633 64.623 62.300 -0.518 0.000 1.035 687 V CB -0.775 30.684 31.823 -0.608 0.000 0.658 687 V HN 0.725 nan 8.190 nan 0.000 0.452 688 D N 0.038 120.286 120.400 -0.253 0.000 2.097 688 D HA -0.155 4.480 4.640 -0.009 0.000 0.195 688 D C 1.999 178.157 176.300 -0.236 0.000 0.989 688 D CA 1.544 55.452 54.000 -0.153 0.000 0.827 688 D CB -0.102 40.603 40.800 -0.159 0.000 0.966 688 D HN 0.206 nan 8.370 nan 0.000 0.456 689 V N -0.050 119.643 119.914 -0.369 0.000 2.407 689 V HA -0.250 3.865 4.120 -0.009 0.000 0.248 689 V C 2.804 178.756 176.094 -0.237 0.000 1.055 689 V CA 1.577 63.678 62.300 -0.331 0.000 1.049 689 V CB -0.552 31.018 31.823 -0.423 0.000 0.662 689 V HN 0.543 nan 8.190 nan 0.000 0.455 690 C N -0.328 118.851 119.300 -0.203 0.000 2.436 690 C HA -0.194 4.261 4.460 -0.009 0.000 0.277 690 C C 2.869 177.807 174.990 -0.087 0.000 1.241 690 C CA 1.767 60.711 59.018 -0.124 0.000 1.721 690 C CB -0.884 26.787 27.740 -0.115 0.000 2.043 690 C HN 0.627 nan 8.230 nan 0.000 0.472 691 Q N 0.086 119.820 119.800 -0.110 0.000 2.084 691 Q HA -0.153 4.182 4.340 -0.009 0.000 0.202 691 Q C 2.130 178.114 176.000 -0.028 0.000 0.978 691 Q CA 2.617 58.377 55.803 -0.071 0.000 0.844 691 Q CB -0.667 28.032 28.738 -0.064 0.000 0.898 691 Q HN 0.722 nan 8.270 nan 0.000 0.426 692 T N 1.734 116.222 114.554 -0.110 0.000 2.746 692 T HA -0.074 4.271 4.350 -0.009 0.000 0.267 692 T C 1.999 176.408 174.700 -0.486 0.000 1.039 692 T CA 1.056 63.002 62.100 -0.257 0.000 1.142 692 T CB -0.176 68.504 68.868 -0.313 0.000 0.866 692 T HN 0.238 nan 8.240 nan 0.000 0.444 693 L N 0.301 121.323 121.223 -0.335 0.000 2.083 693 L HA -0.135 4.200 4.340 -0.009 0.000 0.209 693 L C 2.695 179.520 176.870 -0.075 0.000 1.083 693 L CA 1.269 55.961 54.840 -0.248 0.000 0.752 693 L CB -0.634 41.349 42.059 -0.127 0.000 0.899 693 L HN 0.408 nan 8.230 nan 0.000 0.433 694 H N 0.437 119.476 119.070 -0.053 0.000 2.353 694 H HA -0.175 4.376 4.556 -0.008 0.000 0.300 694 H C 2.270 177.679 175.328 0.134 0.000 1.090 694 H CA 2.212 58.320 56.048 0.100 0.000 1.327 694 H CB 0.056 29.890 29.762 0.121 0.000 1.383 694 H HN 0.430 nan 8.280 nan 0.000 0.508 695 T N -1.750 112.967 114.554 0.271 0.000 2.833 695 T HA -0.152 4.192 4.350 -0.009 0.000 0.269 695 T C 2.097 177.073 174.700 0.460 0.000 1.054 695 T CA 1.279 63.579 62.100 0.333 0.000 1.135 695 T CB -0.996 68.060 68.868 0.314 0.000 0.869 695 T HN 0.492 nan 8.240 nan 0.000 0.466 696 Y N 1.015 121.420 120.300 0.176 0.000 2.220 696 Y HA 0.105 4.649 4.550 -0.010 0.000 0.291 696 Y C 2.575 178.386 175.900 -0.147 0.000 1.129 696 Y CA 0.335 58.450 58.100 0.026 0.000 1.161 696 Y CB -0.180 38.197 38.460 -0.139 0.000 0.997 696 Y HN 0.164 nan 8.280 nan 0.000 0.522 697 L N -1.431 119.707 121.223 -0.141 0.000 2.027 697 L HA -0.228 4.107 4.340 -0.009 0.000 0.206 697 L C 1.711 178.165 176.870 -0.693 0.000 1.074 697 L CA 1.619 56.129 54.840 -0.551 0.000 0.745 697 L CB -0.507 40.986 42.059 -0.944 0.000 0.898 697 L HN 0.284 nan 8.230 nan 0.000 0.433 698 Y N -1.905 118.366 120.300 -0.050 0.000 2.464 698 Y HA 0.002 4.548 4.550 -0.008 0.000 0.288 698 Y C 2.663 178.603 175.900 0.067 0.000 1.133 698 Y CA 0.578 58.659 58.100 -0.033 0.000 1.223 698 Y CB -0.255 38.110 38.460 -0.159 0.000 1.187 698 Y HN -0.059 nan 8.280 nan 0.000 0.539 699 T N -0.748 113.950 114.554 0.240 0.000 2.896 699 T HA -0.049 4.295 4.350 -0.009 0.000 0.263 699 T C 2.058 176.941 174.700 0.304 0.000 1.050 699 T CA 1.337 63.554 62.100 0.195 0.000 1.140 699 T CB -0.587 68.317 68.868 0.059 0.000 0.877 699 T HN 0.516 nan 8.240 nan 0.000 0.457 700 G N 0.710 109.767 108.800 0.428 0.000 2.920 700 G HA2 0.032 3.987 3.960 -0.009 0.000 0.208 700 G HA3 0.032 3.987 3.960 -0.009 0.000 0.208 700 G C 0.535 175.521 174.900 0.144 0.000 1.159 700 G CA -0.041 45.293 45.100 0.389 0.000 0.784 700 G HN 0.257 nan 8.290 nan 0.000 0.535 701 K N -1.187 119.269 120.400 0.093 0.000 3.341 701 K HA -0.248 4.067 4.320 -0.009 0.000 0.305 701 K C 1.621 178.203 176.600 -0.030 0.000 1.270 701 K CA 0.869 57.181 56.287 0.041 0.000 0.897 701 K CB -2.138 30.415 32.500 0.088 0.000 1.264 701 K HN 0.555 nan 8.250 nan 0.000 0.468 702 A N 0.923 123.671 122.820 -0.120 0.000 2.121 702 A HA -0.099 4.216 4.320 -0.009 0.000 0.218 702 A C 2.140 179.629 177.584 -0.158 0.000 1.154 702 A CA 1.887 53.812 52.037 -0.187 0.000 0.679 702 A CB -0.424 18.341 19.000 -0.391 0.000 0.795 702 A HN 0.585 nan 8.150 nan 0.000 0.458 703 S N 0.065 115.634 115.700 -0.218 0.000 2.469 703 S HA -0.168 4.297 4.470 -0.009 0.000 0.238 703 S C 1.326 175.919 174.600 -0.011 0.000 0.998 703 S CA 1.288 59.383 58.200 -0.176 0.000 0.957 703 S CB -0.436 62.584 63.200 -0.301 0.000 0.764 703 S HN 0.696 nan 8.310 nan 0.000 0.514 704 E N 0.790 120.998 120.200 0.014 0.000 2.418 704 E HA 0.092 4.437 4.350 -0.009 0.000 0.197 704 E C 1.320 177.987 176.600 0.111 0.000 1.026 704 E CA 0.688 57.131 56.400 0.072 0.000 0.862 704 E CB -0.227 29.518 29.700 0.075 0.000 0.799 704 E HN 0.607 nan 8.360 nan 0.000 0.518 705 L N 0.332 121.605 121.223 0.083 0.000 2.607 705 L HA 0.223 4.558 4.340 -0.009 0.000 0.228 705 L C 0.446 177.466 176.870 0.250 0.000 1.123 705 L CA 0.044 54.974 54.840 0.150 0.000 0.890 705 L CB 0.208 42.204 42.059 -0.105 0.000 1.103 705 L HN -0.008 nan 8.230 nan 0.000 0.468 706 L N -1.393 119.922 121.223 0.154 0.000 2.303 706 L HA 0.503 4.838 4.340 -0.009 0.000 0.256 706 L C 0.316 177.266 176.870 0.134 0.000 1.034 706 L CA -0.816 54.115 54.840 0.152 0.000 0.832 706 L CB 2.073 44.191 42.059 0.099 0.000 1.403 706 L HN -0.064 nan 8.230 nan 0.000 0.419 707 T N -3.926 110.707 114.554 0.133 0.000 2.847 707 T HA 0.217 4.561 4.350 -0.009 0.000 0.279 707 T C 0.718 175.512 174.700 0.155 0.000 0.984 707 T CA -0.589 61.586 62.100 0.126 0.000 0.988 707 T CB 1.223 70.149 68.868 0.096 0.000 1.040 707 T HN 0.657 nan 8.240 nan 0.000 0.528 708 E N -0.256 120.068 120.200 0.207 0.000 2.110 708 E HA -0.085 4.260 4.350 -0.009 0.000 0.193 708 E C 1.874 178.677 176.600 0.339 0.000 0.988 708 E CA 0.633 57.217 56.400 0.307 0.000 0.804 708 E CB -0.224 29.675 29.700 0.332 0.000 0.745 708 E HN 0.527 nan 8.360 nan 0.000 0.458 709 L N 1.732 123.065 121.223 0.185 0.000 2.046 709 L HA -0.184 4.150 4.340 -0.009 0.000 0.208 709 L C 1.815 178.633 176.870 -0.087 0.000 1.077 709 L CA 1.845 56.485 54.840 -0.333 0.000 0.747 709 L CB -0.209 41.643 42.059 -0.346 0.000 0.896 709 L HN 0.011 nan 8.230 nan 0.000 0.432 710 E N -1.413 118.816 120.200 0.049 0.000 2.150 710 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 710 E C 2.257 178.898 176.600 0.068 0.000 0.985 710 E CA 1.382 57.827 56.400 0.075 0.000 0.814 710 E CB -0.295 29.480 29.700 0.125 0.000 0.752 710 E HN 0.588 nan 8.360 nan 0.000 0.466 711 C N 0.354 119.721 119.300 0.111 0.000 2.446 711 C HA -0.138 4.316 4.460 -0.009 0.000 0.277 711 C C 2.495 177.591 174.990 0.178 0.000 1.275 711 C CA 0.453 59.544 59.018 0.121 0.000 1.727 711 C CB -0.856 26.992 27.740 0.180 0.000 2.010 711 C HN 0.498 nan 8.230 nan 0.000 0.486 712 Y N 1.763 122.104 120.300 0.068 0.000 2.114 712 Y HA -0.170 4.373 4.550 -0.011 0.000 0.284 712 Y C 2.361 178.284 175.900 0.039 0.000 1.143 712 Y CA 1.718 59.857 58.100 0.065 0.000 1.135 712 Y CB -0.802 37.664 38.460 0.009 0.000 0.980 712 Y HN 0.134 nan 8.280 nan 0.000 0.499 713 V N 0.291 120.130 119.914 -0.125 0.000 2.407 713 V HA -0.281 3.834 4.120 -0.009 0.000 0.248 713 V C 2.439 178.484 176.094 -0.082 0.000 1.055 713 V CA 1.741 63.943 62.300 -0.164 0.000 1.049 713 V CB -1.033 30.708 31.823 -0.137 0.000 0.662 713 V HN 0.472 nan 8.190 nan 0.000 0.455 714 L N -0.329 120.875 121.223 -0.033 0.000 2.046 714 L HA -0.138 4.196 4.340 -0.009 0.000 0.208 714 L C 2.177 179.036 176.870 -0.018 0.000 1.077 714 L CA 1.892 56.722 54.840 -0.017 0.000 0.747 714 L CB -0.519 41.534 42.059 -0.010 0.000 0.896 714 L HN 0.207 nan 8.230 nan 0.000 0.432 715 L N -1.938 119.284 121.223 -0.001 0.000 2.093 715 L HA -0.177 4.157 4.340 -0.009 0.000 0.208 715 L C 2.411 179.284 176.870 0.006 0.000 1.085 715 L CA 0.834 55.688 54.840 0.023 0.000 0.755 715 L CB -0.612 41.510 42.059 0.105 0.000 0.904 715 L HN 0.102 nan 8.230 nan 0.000 0.435 716 V N -0.588 119.277 119.914 -0.081 0.000 2.358 716 V HA -0.264 3.851 4.120 -0.009 0.000 0.246 716 V C 2.549 178.687 176.094 0.074 0.000 1.047 716 V CA 2.281 64.538 62.300 -0.071 0.000 1.035 716 V CB -0.658 30.928 31.823 -0.395 0.000 0.658 716 V HN 0.470 nan 8.190 nan 0.000 0.452 717 T N 0.485 115.060 114.554 0.035 0.000 2.759 717 T HA -0.193 4.151 4.350 -0.009 0.000 0.269 717 T C 2.061 176.833 174.700 0.120 0.000 1.042 717 T CA 1.521 63.674 62.100 0.088 0.000 1.140 717 T CB -0.447 68.454 68.868 0.055 0.000 0.864 717 T HN 0.579 nan 8.240 nan 0.000 0.455 718 A N 1.379 124.233 122.820 0.056 0.000 1.948 718 A HA -0.058 4.256 4.320 -0.009 0.000 0.220 718 A C 2.228 179.916 177.584 0.174 0.000 1.177 718 A CA 1.324 53.383 52.037 0.036 0.000 0.636 718 A CB -0.842 18.119 19.000 -0.064 0.000 0.815 718 A HN 0.527 nan 8.150 nan 0.000 0.449 719 L N -0.343 120.964 121.223 0.139 0.000 2.291 719 L HA -0.082 4.253 4.340 -0.009 0.000 0.214 719 L C 2.149 179.137 176.870 0.197 0.000 1.120 719 L CA 1.144 56.060 54.840 0.126 0.000 0.799 719 L CB -0.223 41.920 42.059 0.140 0.000 0.925 719 L HN 0.469 nan 8.230 nan 0.000 0.446 720 V N -4.552 115.488 119.914 0.211 0.000 3.643 720 V HA -0.018 4.096 4.120 -0.009 0.000 0.280 720 V C 2.243 178.418 176.094 0.136 0.000 1.351 720 V CA 0.263 62.660 62.300 0.162 0.000 1.073 720 V CB -0.738 31.180 31.823 0.158 0.000 0.863 720 V HN 0.498 nan 8.190 nan 0.000 0.436 721 H N 0.014 119.135 119.070 0.084 0.000 2.518 721 H HA -0.053 4.498 4.556 -0.009 0.000 0.289 721 H C 0.406 175.643 175.328 -0.153 0.000 1.051 721 H CA 1.639 57.712 56.048 0.041 0.000 1.280 721 H CB 0.058 29.855 29.762 0.059 0.000 1.380 721 H HN 0.486 nan 8.280 nan 0.000 0.566 722 D N 0.666 120.675 120.400 -0.652 0.000 2.582 722 D HA 0.193 4.827 4.640 -0.009 0.000 0.246 722 D C 0.189 176.192 176.300 -0.497 0.000 1.334 722 D CA -0.360 53.122 54.000 -0.864 0.000 0.805 722 D CB 0.490 41.125 40.800 -0.275 0.000 1.087 722 D HN 0.232 nan 8.370 nan 0.000 0.499 723 L N 1.369 122.340 121.223 -0.420 0.000 2.678 723 L HA -0.109 4.226 4.340 -0.009 0.000 0.285 723 L C 0.920 177.710 176.870 -0.133 0.000 1.233 723 L CA 0.619 55.152 54.840 -0.511 0.000 0.920 723 L CB 0.006 41.880 42.059 -0.309 0.000 1.176 723 L HN 0.074 nan 8.230 nan 0.000 0.495 724 D N 0.584 120.821 120.400 -0.272 0.000 2.945 724 D HA -0.260 4.375 4.640 -0.009 0.000 0.225 724 D C 0.414 176.840 176.300 0.211 0.000 1.158 724 D CA 0.689 54.700 54.000 0.018 0.000 0.805 724 D CB -0.846 40.016 40.800 0.103 0.000 1.098 724 D HN 0.559 nan 8.370 nan 0.000 0.426 725 H N 0.113 119.284 119.070 0.168 0.000 2.928 725 H HA 0.136 4.686 4.556 -0.009 0.000 0.338 725 H C 1.321 176.744 175.328 0.158 0.000 1.047 725 H CA 0.757 56.936 56.048 0.218 0.000 1.435 725 H CB 0.601 30.463 29.762 0.166 0.000 1.428 725 H HN 0.277 nan 8.280 nan 0.000 0.590 726 M N 2.957 122.674 119.600 0.196 0.000 2.383 726 M HA 0.140 4.615 4.480 -0.009 0.000 0.247 726 M C 1.359 177.778 176.300 0.199 0.000 1.117 726 M CA 0.701 56.101 55.300 0.167 0.000 0.995 726 M CB 0.821 33.464 32.600 0.072 0.000 1.480 726 M HN 0.902 nan 8.290 nan 0.000 0.485 727 G N 1.261 110.350 108.800 0.482 0.000 2.157 727 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.248 727 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.248 727 G C -0.020 175.015 174.900 0.225 0.000 0.979 727 G CA 0.104 45.415 45.100 0.351 0.000 0.650 727 G HN 0.534 nan 8.290 nan 0.000 0.529 728 V N -1.693 118.276 119.914 0.093 0.000 2.823 728 V HA 0.870 4.985 4.120 -0.009 0.000 0.312 728 V C 0.048 176.172 176.094 0.050 0.000 1.072 728 V CA -0.926 61.293 62.300 -0.134 0.000 0.937 728 V CB 1.738 33.027 31.823 -0.889 0.000 1.013 728 V HN 0.662 nan 8.190 nan 0.000 0.430 729 N N 2.481 121.249 118.700 0.114 0.000 2.364 729 N HA 0.267 5.001 4.740 -0.009 0.000 0.264 729 N C 0.571 176.212 175.510 0.219 0.000 1.263 729 N CA -0.429 52.730 53.050 0.182 0.000 0.959 729 N CB -0.161 38.428 38.487 0.171 0.000 1.204 729 N HN 0.604 nan 8.380 nan 0.000 0.550 730 N N -0.485 118.344 118.700 0.214 0.000 2.149 730 N HA -0.178 4.556 4.740 -0.009 0.000 0.188 730 N C 1.393 177.033 175.510 0.216 0.000 1.019 730 N CA 1.067 54.265 53.050 0.247 0.000 0.857 730 N CB -0.603 37.957 38.487 0.120 0.000 0.997 730 N HN 0.685 nan 8.380 nan 0.000 0.426 731 S N 0.171 115.936 115.700 0.108 0.000 2.383 731 S HA -0.137 4.327 4.470 -0.009 0.000 0.229 731 S C 1.787 176.394 174.600 0.012 0.000 1.030 731 S CA 0.728 58.945 58.200 0.029 0.000 1.002 731 S CB -0.440 62.731 63.200 -0.047 0.000 0.829 731 S HN 0.356 nan 8.310 nan 0.000 0.467 732 F N 1.138 120.995 119.950 -0.155 0.000 2.095 732 F HA -0.146 4.375 4.527 -0.009 0.000 0.298 732 F C 1.758 177.407 175.800 -0.251 0.000 1.104 732 F CA 1.853 59.697 58.000 -0.260 0.000 1.232 732 F CB -0.671 38.103 39.000 -0.376 0.000 0.987 732 F HN 0.307 nan 8.300 nan 0.000 0.475 733 Y N 0.123 120.505 120.300 0.138 0.000 2.274 733 Y HA -0.223 4.322 4.550 -0.008 0.000 0.290 733 Y C 2.285 178.133 175.900 -0.087 0.000 1.145 733 Y CA 1.537 59.653 58.100 0.028 0.000 1.203 733 Y CB -0.573 37.905 38.460 0.030 0.000 0.984 733 Y HN 0.094 nan 8.280 nan 0.000 0.533 734 L N -0.337 120.919 121.223 0.054 0.000 2.068 734 L HA -0.154 4.181 4.340 -0.009 0.000 0.204 734 L C 2.207 179.018 176.870 -0.098 0.000 1.076 734 L CA 1.245 56.076 54.840 -0.015 0.000 0.753 734 L CB -0.497 41.559 42.059 -0.005 0.000 0.910 734 L HN 0.093 nan 8.230 nan 0.000 0.439 735 K N -0.122 120.179 120.400 -0.165 0.000 2.147 735 K HA -0.131 4.184 4.320 -0.009 0.000 0.205 735 K C 1.736 178.172 176.600 -0.272 0.000 1.049 735 K CA 1.858 58.016 56.287 -0.216 0.000 0.936 735 K CB -0.251 32.094 32.500 -0.259 0.000 0.722 735 K HN 0.430 nan 8.250 nan 0.000 0.446 736 T N -2.025 112.296 114.554 -0.387 0.000 3.122 736 T HA 0.098 4.443 4.350 -0.009 0.000 0.250 736 T C -0.331 174.245 174.700 -0.207 0.000 1.067 736 T CA -0.066 61.807 62.100 -0.378 0.000 0.966 736 T CB -0.169 68.301 68.868 -0.664 0.000 1.002 736 T HN 0.096 nan 8.240 nan 0.000 0.542 737 D N 1.925 122.242 120.400 -0.139 0.000 2.751 737 D HA -0.162 4.473 4.640 -0.009 0.000 0.233 737 D C 0.195 176.470 176.300 -0.042 0.000 1.149 737 D CA 1.014 54.970 54.000 -0.073 0.000 0.682 737 D CB -1.779 38.981 40.800 -0.067 0.000 1.068 737 D HN 0.798 nan 8.370 nan 0.000 0.429 738 S N -1.708 113.981 115.700 -0.020 0.000 2.572 738 S HA 0.354 4.818 4.470 -0.009 0.000 0.279 738 S C -1.346 173.288 174.600 0.057 0.000 1.341 738 S CA -1.138 57.095 58.200 0.054 0.000 1.043 738 S CB 1.679 64.993 63.200 0.190 0.000 0.887 738 S HN -0.160 nan 8.310 nan 0.000 0.516 739 P HA -0.101 nan 4.420 nan 0.000 0.216 739 P C 1.439 178.735 177.300 -0.006 0.000 1.153 739 P CA 1.064 64.171 63.100 0.012 0.000 0.858 739 P CB -0.050 31.654 31.700 0.007 0.000 0.789 740 L N -1.470 119.747 121.223 -0.011 0.000 2.131 740 L HA -0.110 4.224 4.340 -0.009 0.000 0.210 740 L C 2.560 179.379 176.870 -0.086 0.000 1.092 740 L CA 1.756 56.527 54.840 -0.115 0.000 0.759 740 L CB -1.414 40.459 42.059 -0.310 0.000 0.903 740 L HN 0.105 nan 8.230 nan 0.000 0.435 741 G N 0.084 108.897 108.800 0.021 0.000 2.403 741 G HA2 -0.166 3.789 3.960 -0.009 0.000 0.216 741 G HA3 -0.166 3.789 3.960 -0.009 0.000 0.216 741 G C 1.581 176.479 174.900 -0.004 0.000 1.154 741 G CA 0.398 45.518 45.100 0.034 0.000 0.784 741 G HN 0.269 nan 8.290 nan 0.000 0.538 742 I N 0.116 120.682 120.570 -0.006 0.000 2.252 742 I HA -0.103 4.062 4.170 -0.009 0.000 0.245 742 I C 2.538 178.642 176.117 -0.021 0.000 1.102 742 I CA 0.498 61.789 61.300 -0.015 0.000 1.385 742 I CB -0.172 37.820 38.000 -0.013 0.000 1.064 742 I HN 0.158 nan 8.210 nan 0.000 0.414 743 L N 0.428 121.633 121.223 -0.030 0.000 2.083 743 L HA -0.161 4.173 4.340 -0.009 0.000 0.209 743 L C 2.532 179.380 176.870 -0.036 0.000 1.083 743 L CA 1.830 56.649 54.840 -0.034 0.000 0.752 743 L CB -0.614 41.418 42.059 -0.046 0.000 0.899 743 L HN 0.070 nan 8.230 nan 0.000 0.433 744 S N -1.153 114.521 115.700 -0.044 0.000 2.368 744 S HA -0.201 4.263 4.470 -0.009 0.000 0.225 744 S C 2.099 176.684 174.600 -0.024 0.000 1.030 744 S CA 1.403 59.579 58.200 -0.040 0.000 0.999 744 S CB -0.535 62.636 63.200 -0.048 0.000 0.844 744 S HN 0.655 nan 8.310 nan 0.000 0.459 745 S N 1.459 117.147 115.700 -0.020 0.000 2.368 745 S HA -0.047 4.418 4.470 -0.009 0.000 0.225 745 S C 1.974 176.565 174.600 -0.014 0.000 1.030 745 S CA 1.197 59.388 58.200 -0.015 0.000 0.999 745 S CB -0.398 62.793 63.200 -0.015 0.000 0.844 745 S HN 0.528 nan 8.310 nan 0.000 0.459 746 A N 0.895 123.706 122.820 -0.016 0.000 1.930 746 A HA 0.058 4.373 4.320 -0.009 0.000 0.215 746 A C 2.377 179.953 177.584 -0.013 0.000 1.176 746 A CA 1.660 53.689 52.037 -0.014 0.000 0.632 746 A CB -0.859 18.132 19.000 -0.014 0.000 0.819 746 A HN 0.761 nan 8.150 nan 0.000 0.445 747 S N -2.051 113.640 115.700 -0.016 0.000 2.436 747 S HA 0.334 4.799 4.470 -0.009 0.000 0.228 747 S C 1.574 176.168 174.600 -0.011 0.000 1.014 747 S CA 1.321 59.512 58.200 -0.014 0.000 0.950 747 S CB -0.185 63.004 63.200 -0.018 0.000 0.784 747 S HN 1.843 nan 8.310 nan 0.000 0.504 748 G N 1.299 110.092 108.800 -0.010 0.000 2.179 748 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.220 748 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.220 748 G C -0.150 174.747 174.900 -0.005 0.000 0.990 748 G CA 0.019 45.115 45.100 -0.006 0.000 0.646 748 G HN 0.667 nan 8.290 nan 0.000 0.517 749 N N 0.463 119.157 118.700 -0.009 0.000 2.424 749 N HA 0.319 5.053 4.740 -0.009 0.000 0.271 749 N C 0.623 176.126 175.510 -0.011 0.000 0.985 749 N CA -0.303 52.743 53.050 -0.007 0.000 0.921 749 N CB 1.263 39.745 38.487 -0.009 0.000 1.149 749 N HN 0.106 nan 8.380 nan 0.000 0.492 750 N N 1.425 120.124 118.700 -0.002 0.000 2.398 750 N HA 0.043 4.778 4.740 -0.009 0.000 0.188 750 N C -0.505 175.005 175.510 0.000 0.000 1.122 750 N CA 0.222 53.272 53.050 0.001 0.000 0.866 750 N CB 0.282 38.776 38.487 0.012 0.000 0.970 750 N HN 0.267 nan 8.380 nan 0.000 0.462 751 S N 0.328 116.027 115.700 -0.002 0.000 4.120 751 S HA 0.109 4.573 4.470 -0.009 0.000 0.196 751 S C 1.482 176.048 174.600 -0.056 0.000 1.447 751 S CA -0.451 57.747 58.200 -0.002 0.000 0.939 751 S CB 0.198 63.411 63.200 0.022 0.000 1.496 751 S HN 0.062 nan 8.310 nan 0.000 0.460 752 V N 2.246 122.104 119.914 -0.093 0.000 2.220 752 V HA -0.274 3.840 4.120 -0.009 0.000 0.250 752 V C 2.213 178.133 176.094 -0.291 0.000 1.056 752 V CA 2.009 64.184 62.300 -0.208 0.000 1.016 752 V CB -0.714 30.934 31.823 -0.291 0.000 0.639 752 V HN 0.647 nan 8.190 nan 0.000 0.446 753 L N -0.598 120.445 121.223 -0.301 0.000 2.017 753 L HA -0.186 4.149 4.340 -0.009 0.000 0.208 753 L C 2.661 179.165 176.870 -0.610 0.000 1.073 753 L CA 1.624 56.191 54.840 -0.455 0.000 0.745 753 L CB -0.613 41.279 42.059 -0.279 0.000 0.894 753 L HN 0.312 nan 8.230 nan 0.000 0.432 754 E N -0.404 119.673 120.200 -0.206 0.000 2.118 754 E HA -0.182 4.162 4.350 -0.009 0.000 0.195 754 E C 2.186 178.772 176.600 -0.023 0.000 0.992 754 E CA 1.083 57.486 56.400 0.005 0.000 0.804 754 E CB -0.386 29.392 29.700 0.129 0.000 0.741 754 E HN 0.206 nan 8.360 nan 0.000 0.458 755 V N 0.412 120.293 119.914 -0.055 0.000 2.427 755 V HA -0.249 3.865 4.120 -0.009 0.000 0.248 755 V C 2.158 178.235 176.094 -0.028 0.000 1.051 755 V CA 2.003 64.290 62.300 -0.021 0.000 1.048 755 V CB -0.525 31.283 31.823 -0.026 0.000 0.666 755 V HN 0.342 nan 8.190 nan 0.000 0.456 756 H N 0.044 118.981 119.070 -0.221 0.000 2.353 756 H HA -0.172 4.379 4.556 -0.009 0.000 0.300 756 H C 2.366 177.621 175.328 -0.121 0.000 1.090 756 H CA 2.153 58.071 56.048 -0.217 0.000 1.327 756 H CB -0.156 29.404 29.762 -0.337 0.000 1.383 756 H HN 0.529 nan 8.280 nan 0.000 0.508 757 H N -1.108 117.934 119.070 -0.047 0.000 2.353 757 H HA -0.125 4.425 4.556 -0.010 0.000 0.300 757 H C 2.716 178.008 175.328 -0.061 0.000 1.090 757 H CA 1.373 57.369 56.048 -0.087 0.000 1.327 757 H CB -0.970 28.806 29.762 0.024 0.000 1.383 757 H HN 0.417 nan 8.280 nan 0.000 0.508 758 C N 0.492 119.856 119.300 0.106 0.000 2.429 758 C HA -0.088 4.367 4.460 -0.009 0.000 0.277 758 C C 3.089 178.106 174.990 0.045 0.000 1.262 758 C CA 1.180 60.254 59.018 0.094 0.000 1.733 758 C CB -0.759 27.036 27.740 0.091 0.000 2.010 758 C HN 0.531 nan 8.230 nan 0.000 0.483 759 S N 1.055 116.744 115.700 -0.019 0.000 2.370 759 S HA -0.102 4.362 4.470 -0.009 0.000 0.226 759 S C 1.682 176.242 174.600 -0.067 0.000 1.033 759 S CA 1.299 59.473 58.200 -0.042 0.000 1.011 759 S CB -0.355 62.806 63.200 -0.065 0.000 0.852 759 S HN 0.573 nan 8.310 nan 0.000 0.457 760 L N 0.830 121.967 121.223 -0.144 0.000 2.156 760 L HA -0.021 4.314 4.340 -0.009 0.000 0.208 760 L C 2.730 179.574 176.870 -0.043 0.000 1.095 760 L CA 0.856 55.614 54.840 -0.137 0.000 0.770 760 L CB -0.642 41.273 42.059 -0.241 0.000 0.914 760 L HN 0.316 nan 8.230 nan 0.000 0.439 761 A N 0.592 123.420 122.820 0.013 0.000 1.902 761 A HA -0.182 4.132 4.320 -0.009 0.000 0.217 761 A C 2.195 179.861 177.584 0.137 0.000 1.181 761 A CA 1.445 53.534 52.037 0.087 0.000 0.623 761 A CB -0.592 18.486 19.000 0.131 0.000 0.818 761 A HN 0.326 nan 8.150 nan 0.000 0.443 762 I N -0.532 120.126 120.570 0.146 0.000 2.226 762 I HA -0.272 3.892 4.170 -0.009 0.000 0.245 762 I C 2.582 178.767 176.117 0.114 0.000 1.100 762 I CA 1.806 63.216 61.300 0.183 0.000 1.374 762 I CB -0.312 37.749 38.000 0.101 0.000 1.057 762 I HN 0.576 nan 8.210 nan 0.000 0.413 763 E N 1.659 121.891 120.200 0.053 0.000 2.051 763 E HA -0.239 4.106 4.350 -0.009 0.000 0.192 763 E C 2.346 178.972 176.600 0.044 0.000 0.991 763 E CA 1.532 57.949 56.400 0.028 0.000 0.799 763 E CB -0.065 29.628 29.700 -0.011 0.000 0.748 763 E HN 0.452 nan 8.360 nan 0.000 0.449 764 I N 0.922 121.518 120.570 0.045 0.000 2.163 764 I HA -0.300 3.865 4.170 -0.009 0.000 0.243 764 I C 2.412 178.599 176.117 0.116 0.000 1.085 764 I CA 1.030 62.366 61.300 0.059 0.000 1.347 764 I CB -0.204 37.818 38.000 0.038 0.000 1.044 764 I HN 0.220 nan 8.210 nan 0.000 0.408 765 L N 0.475 121.785 121.223 0.144 0.000 2.456 765 L HA -0.120 4.215 4.340 -0.009 0.000 0.224 765 L C 2.546 179.503 176.870 0.145 0.000 1.148 765 L CA 1.000 55.915 54.840 0.125 0.000 0.825 765 L CB -0.552 41.573 42.059 0.111 0.000 0.937 765 L HN 0.357 nan 8.230 nan 0.000 0.450 766 S N -1.995 113.780 115.700 0.125 0.000 2.515 766 S HA -0.103 4.362 4.470 -0.009 0.000 0.231 766 S C 0.765 175.410 174.600 0.076 0.000 0.987 766 S CA 0.021 58.280 58.200 0.097 0.000 0.936 766 S CB -0.345 62.893 63.200 0.063 0.000 0.766 766 S HN 0.341 nan 8.310 nan 0.000 0.528 767 D N 2.559 123.003 120.400 0.074 0.000 2.316 767 D HA 0.347 4.982 4.640 -0.009 0.000 0.245 767 D C -1.842 174.499 176.300 0.068 0.000 1.171 767 D CA -2.545 51.491 54.000 0.061 0.000 0.856 767 D CB 1.572 42.403 40.800 0.053 0.000 1.090 767 D HN -0.026 nan 8.370 nan 0.000 0.476 768 P HA -0.127 nan 4.420 nan 0.000 0.217 768 P C 0.824 178.163 177.300 0.064 0.000 1.148 768 P CA 1.317 64.456 63.100 0.065 0.000 0.828 768 P CB 0.201 31.935 31.700 0.056 0.000 0.783 769 A N -0.832 122.022 122.820 0.057 0.000 2.119 769 A HA 0.184 4.498 4.320 -0.009 0.000 0.217 769 A C 1.907 179.537 177.584 0.076 0.000 1.153 769 A CA 1.556 53.627 52.037 0.056 0.000 0.692 769 A CB -0.861 18.163 19.000 0.040 0.000 0.799 769 A HN 0.221 nan 8.150 nan 0.000 0.458 770 A N -0.872 122.004 122.820 0.092 0.000 2.603 770 A HA 0.331 4.646 4.320 -0.009 0.000 0.277 770 A C 0.123 177.775 177.584 0.114 0.000 1.158 770 A CA 0.152 52.276 52.037 0.145 0.000 0.962 770 A CB -0.003 19.099 19.000 0.170 0.000 1.189 770 A HN 0.229 nan 8.150 nan 0.000 0.552 771 D N 1.379 121.812 120.400 0.055 0.000 2.416 771 D HA 0.183 4.818 4.640 -0.009 0.000 0.240 771 D C 1.342 177.598 176.300 -0.073 0.000 1.250 771 D CA 0.461 54.451 54.000 -0.016 0.000 0.967 771 D CB 0.748 41.587 40.800 0.065 0.000 1.059 771 D HN 0.256 nan 8.370 nan 0.000 0.512 772 V N 1.606 121.326 119.914 -0.324 0.000 3.444 772 V HA 0.088 4.203 4.120 -0.009 0.000 0.271 772 V C 1.157 177.283 176.094 0.054 0.000 1.188 772 V CA 0.760 62.917 62.300 -0.237 0.000 1.168 772 V CB -1.364 30.104 31.823 -0.591 0.000 0.810 772 V HN 0.444 nan 8.190 nan 0.000 0.500 773 F N 1.159 121.090 119.950 -0.030 0.000 2.639 773 F HA 0.228 4.753 4.527 -0.003 0.000 0.302 773 F C 2.223 178.069 175.800 0.076 0.000 1.097 773 F CA 0.139 58.149 58.000 0.017 0.000 1.294 773 F CB 0.295 39.241 39.000 -0.091 0.000 1.027 773 F HN 0.293 nan 8.300 nan 0.000 0.550 774 E N 0.609 120.953 120.200 0.240 0.000 2.209 774 E HA -0.169 4.175 4.350 -0.009 0.000 0.196 774 E C 2.070 178.771 176.600 0.168 0.000 0.993 774 E CA 1.405 57.913 56.400 0.179 0.000 0.819 774 E CB -0.433 29.348 29.700 0.135 0.000 0.745 774 E HN 0.358 nan 8.360 nan 0.000 0.477 775 G N 1.073 109.986 108.800 0.189 0.000 3.042 775 G HA2 0.180 4.135 3.960 -0.009 0.000 0.212 775 G HA3 0.180 4.135 3.960 -0.009 0.000 0.212 775 G C 0.543 175.538 174.900 0.159 0.000 1.166 775 G CA -0.397 44.798 45.100 0.158 0.000 0.767 775 G HN 0.040 nan 8.290 nan 0.000 0.546 776 L N 1.830 123.155 121.223 0.169 0.000 2.399 776 L HA 0.348 4.683 4.340 -0.009 0.000 0.266 776 L C 1.098 178.025 176.870 0.096 0.000 1.114 776 L CA -0.736 54.178 54.840 0.124 0.000 0.804 776 L CB 1.395 43.490 42.059 0.061 0.000 1.146 776 L HN 0.161 nan 8.230 nan 0.000 0.451 777 S N 0.713 116.455 115.700 0.071 0.000 2.600 777 S HA 0.130 4.595 4.470 -0.009 0.000 0.265 777 S C 1.253 175.888 174.600 0.059 0.000 1.325 777 S CA -0.230 58.005 58.200 0.058 0.000 1.002 777 S CB 1.239 64.463 63.200 0.040 0.000 0.921 777 S HN 0.796 nan 8.310 nan 0.000 0.554 778 G N 0.037 108.871 108.800 0.057 0.000 2.440 778 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.218 778 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.218 778 G C 1.332 176.268 174.900 0.059 0.000 1.154 778 G CA 1.046 46.184 45.100 0.062 0.000 0.767 778 G HN 0.838 nan 8.290 nan 0.000 0.552 779 Q N -0.035 119.791 119.800 0.042 0.000 2.050 779 Q HA -0.127 4.207 4.340 -0.009 0.000 0.202 779 Q C 1.909 177.938 176.000 0.047 0.000 0.980 779 Q CA 1.607 57.434 55.803 0.039 0.000 0.840 779 Q CB -0.093 28.654 28.738 0.014 0.000 0.898 779 Q HN 0.341 nan 8.270 nan 0.000 0.424 780 D N -0.361 120.049 120.400 0.017 0.000 2.219 780 D HA -0.101 4.534 4.640 -0.009 0.000 0.205 780 D C 1.927 178.216 176.300 -0.018 0.000 0.970 780 D CA 0.682 54.677 54.000 -0.010 0.000 0.851 780 D CB 0.100 40.872 40.800 -0.046 0.000 0.943 780 D HN 0.135 nan 8.370 nan 0.000 0.488 781 V N 1.417 121.340 119.914 0.014 0.000 2.307 781 V HA -0.214 3.901 4.120 -0.009 0.000 0.245 781 V C 2.551 178.731 176.094 0.144 0.000 1.045 781 V CA 1.767 64.087 62.300 0.034 0.000 1.024 781 V CB -0.703 31.224 31.823 0.174 0.000 0.651 781 V HN 0.172 nan 8.190 nan 0.000 0.449 782 A N -1.103 121.808 122.820 0.151 0.000 1.933 782 A HA -0.266 4.049 4.320 -0.009 0.000 0.218 782 A C 2.156 179.820 177.584 0.133 0.000 1.175 782 A CA 2.023 54.153 52.037 0.156 0.000 0.628 782 A CB -0.766 18.295 19.000 0.102 0.000 0.814 782 A HN 0.628 nan 8.150 nan 0.000 0.444 783 Y N 0.545 120.831 120.300 -0.022 0.000 2.145 783 Y HA -0.099 4.433 4.550 -0.029 0.000 0.286 783 Y C 2.679 178.511 175.900 -0.113 0.000 1.145 783 Y CA 1.326 59.394 58.100 -0.054 0.000 1.148 783 Y CB -0.441 37.974 38.460 -0.074 0.000 0.981 783 Y HN 0.316 nan 8.280 nan 0.000 0.507 784 A N -0.686 122.063 122.820 -0.118 0.000 1.902 784 A HA -0.228 4.087 4.320 -0.009 0.000 0.217 784 A C 2.049 179.430 177.584 -0.338 0.000 1.181 784 A CA 1.831 53.598 52.037 -0.450 0.000 0.623 784 A CB -1.475 16.835 19.000 -1.149 0.000 0.818 784 A HN 0.651 nan 8.150 nan 0.000 0.443 785 Y N -0.758 119.447 120.300 -0.158 0.000 2.181 785 Y HA -0.205 4.338 4.550 -0.012 0.000 0.288 785 Y C 2.682 178.566 175.900 -0.027 0.000 1.146 785 Y CA 1.894 60.004 58.100 0.016 0.000 1.164 785 Y CB -0.103 38.394 38.460 0.060 0.000 0.982 785 Y HN 0.282 nan 8.280 nan 0.000 0.515 786 R N 0.801 121.337 120.500 0.060 0.000 2.092 786 R HA -0.102 4.233 4.340 -0.009 0.000 0.231 786 R C 2.144 178.393 176.300 -0.086 0.000 1.119 786 R CA 1.457 57.543 56.100 -0.023 0.000 0.970 786 R CB -0.905 29.341 30.300 -0.089 0.000 0.864 786 R HN 0.271 nan 8.270 nan 0.000 0.440 787 A N 0.621 123.328 122.820 -0.189 0.000 1.898 787 A HA -0.095 4.220 4.320 -0.009 0.000 0.216 787 A C 2.251 179.803 177.584 -0.053 0.000 1.181 787 A CA 1.405 53.339 52.037 -0.172 0.000 0.620 787 A CB -0.750 18.098 19.000 -0.254 0.000 0.819 787 A HN 0.420 nan 8.150 nan 0.000 0.442 788 L N -0.419 120.793 121.223 -0.017 0.000 2.017 788 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 788 L C 2.367 179.288 176.870 0.084 0.000 1.073 788 L CA 1.781 56.654 54.840 0.054 0.000 0.745 788 L CB -0.267 41.854 42.059 0.103 0.000 0.894 788 L HN 0.431 nan 8.230 nan 0.000 0.432 789 I N 0.018 120.646 120.570 0.097 0.000 2.226 789 I HA -0.303 3.862 4.170 -0.009 0.000 0.245 789 I C 2.094 178.256 176.117 0.075 0.000 1.100 789 I CA 1.343 62.704 61.300 0.101 0.000 1.374 789 I CB -0.539 37.524 38.000 0.105 0.000 1.057 789 I HN 0.326 nan 8.210 nan 0.000 0.413 790 D N 0.430 120.856 120.400 0.044 0.000 2.123 790 D HA -0.177 4.458 4.640 -0.009 0.000 0.196 790 D C 2.297 178.630 176.300 0.055 0.000 0.992 790 D CA 1.334 55.357 54.000 0.038 0.000 0.833 790 D CB -0.429 40.377 40.800 0.010 0.000 0.954 790 D HN 0.378 nan 8.370 nan 0.000 0.455 791 C N 0.190 119.521 119.300 0.052 0.000 2.446 791 C HA -0.065 4.390 4.460 -0.009 0.000 0.277 791 C C 2.961 178.006 174.990 0.091 0.000 1.275 791 C CA 0.171 59.225 59.018 0.060 0.000 1.727 791 C CB -0.759 27.005 27.740 0.041 0.000 2.010 791 C HN 0.170 nan 8.230 nan 0.000 0.486 792 V N 1.037 121.024 119.914 0.120 0.000 2.358 792 V HA -0.205 3.910 4.120 -0.009 0.000 0.246 792 V C 2.302 178.500 176.094 0.174 0.000 1.047 792 V CA 1.781 64.190 62.300 0.181 0.000 1.035 792 V CB -0.651 31.294 31.823 0.204 0.000 0.658 792 V HN 0.549 nan 8.190 nan 0.000 0.452 793 L N 0.286 121.587 121.223 0.130 0.000 2.191 793 L HA -0.117 4.217 4.340 -0.009 0.000 0.212 793 L C 2.583 179.517 176.870 0.107 0.000 1.103 793 L CA 1.330 56.236 54.840 0.111 0.000 0.769 793 L CB -0.737 41.370 42.059 0.080 0.000 0.908 793 L HN 0.370 nan 8.230 nan 0.000 0.438 794 A N -0.059 122.821 122.820 0.100 0.000 2.172 794 A HA -0.130 4.185 4.320 -0.009 0.000 0.216 794 A C 2.242 179.888 177.584 0.104 0.000 1.154 794 A CA 1.603 53.694 52.037 0.090 0.000 0.701 794 A CB -0.723 18.324 19.000 0.079 0.000 0.789 794 A HN 0.513 nan 8.150 nan 0.000 0.465 795 T N -2.442 112.195 114.554 0.138 0.000 3.148 795 T HA 0.019 4.363 4.350 -0.009 0.000 0.253 795 T C 0.454 175.265 174.700 0.185 0.000 1.134 795 T CA 0.391 62.593 62.100 0.169 0.000 1.051 795 T CB -0.384 68.634 68.868 0.251 0.000 0.959 795 T HN 0.301 nan 8.240 nan 0.000 0.525 796 D N 1.425 121.921 120.400 0.160 0.000 2.346 796 D HA 0.080 4.715 4.640 -0.009 0.000 0.260 796 D C 1.142 177.523 176.300 0.135 0.000 1.252 796 D CA -0.421 53.668 54.000 0.149 0.000 0.895 796 D CB 0.637 41.506 40.800 0.115 0.000 1.097 796 D HN -0.031 nan 8.370 nan 0.000 0.489 797 M N 3.293 122.979 119.600 0.144 0.000 2.539 797 M HA -0.081 4.394 4.480 -0.009 0.000 0.261 797 M C 1.774 178.153 176.300 0.131 0.000 1.069 797 M CA 0.513 55.891 55.300 0.131 0.000 1.081 797 M CB -1.090 31.580 32.600 0.117 0.000 1.412 797 M HN 0.548 nan 8.290 nan 0.000 0.482 798 A N 0.214 123.101 122.820 0.112 0.000 2.067 798 A HA -0.124 4.191 4.320 -0.009 0.000 0.219 798 A C 2.012 179.652 177.584 0.093 0.000 1.158 798 A CA 1.195 53.288 52.037 0.094 0.000 0.661 798 A CB -0.335 18.710 19.000 0.074 0.000 0.801 798 A HN 0.497 nan 8.150 nan 0.000 0.452 799 K N -1.420 119.038 120.400 0.097 0.000 2.387 799 K HA 0.104 4.418 4.320 -0.009 0.000 0.198 799 K C 1.262 177.907 176.600 0.075 0.000 1.022 799 K CA 0.209 56.542 56.287 0.077 0.000 1.128 799 K CB -0.020 32.520 32.500 0.065 0.000 0.853 799 K HN 0.628 nan 8.250 nan 0.000 0.523 800 H N 1.834 120.908 119.070 0.006 0.000 2.289 800 H HA -0.159 4.393 4.556 -0.007 0.000 0.296 800 H C 1.970 177.299 175.328 0.001 0.000 1.091 800 H CA 2.397 58.425 56.048 -0.034 0.000 1.274 800 H CB -0.002 29.724 29.762 -0.060 0.000 1.364 800 H HN 0.229 nan 8.280 nan 0.000 0.490 801 A N 0.002 122.823 122.820 0.001 0.000 1.883 801 A HA -0.245 4.070 4.320 -0.009 0.000 0.217 801 A C 2.273 179.832 177.584 -0.042 0.000 1.186 801 A CA 2.175 54.197 52.037 -0.025 0.000 0.624 801 A CB -0.914 18.119 19.000 0.055 0.000 0.822 801 A HN 0.671 nan 8.150 nan 0.000 0.444 802 D N -0.620 119.774 120.400 -0.010 0.000 2.117 802 D HA 0.002 4.636 4.640 -0.009 0.000 0.197 802 D C 2.047 178.347 176.300 -0.001 0.000 0.987 802 D CA 1.526 55.528 54.000 0.004 0.000 0.829 802 D CB -0.199 40.612 40.800 0.020 0.000 0.961 802 D HN 0.349 nan 8.370 nan 0.000 0.460 803 A N 0.019 122.824 122.820 -0.024 0.000 1.902 803 A HA -0.120 4.195 4.320 -0.009 0.000 0.217 803 A C 2.115 179.717 177.584 0.029 0.000 1.181 803 A CA 1.337 53.374 52.037 -0.000 0.000 0.623 803 A CB -0.858 18.124 19.000 -0.029 0.000 0.818 803 A HN 0.389 nan 8.150 nan 0.000 0.443 804 L N -0.303 120.887 121.223 -0.054 0.000 2.109 804 L HA -0.042 4.293 4.340 -0.009 0.000 0.207 804 L C 2.585 179.507 176.870 0.086 0.000 1.086 804 L CA 2.404 57.266 54.840 0.038 0.000 0.760 804 L CB -0.795 41.236 42.059 -0.047 0.000 0.910 804 L HN 0.367 nan 8.230 nan 0.000 0.437 805 S N -0.504 115.215 115.700 0.032 0.000 2.359 805 S HA -0.220 4.244 4.470 -0.009 0.000 0.224 805 S C 2.208 176.824 174.600 0.026 0.000 1.035 805 S CA 1.444 59.660 58.200 0.027 0.000 1.018 805 S CB -0.209 63.000 63.200 0.015 0.000 0.876 805 S HN 0.545 nan 8.310 nan 0.000 0.448 806 R N -0.793 119.731 120.500 0.040 0.000 2.092 806 R HA -0.016 4.319 4.340 -0.009 0.000 0.231 806 R C 2.140 178.450 176.300 0.018 0.000 1.119 806 R CA 1.545 57.662 56.100 0.028 0.000 0.970 806 R CB -0.536 29.792 30.300 0.046 0.000 0.864 806 R HN 0.570 nan 8.270 nan 0.000 0.440 807 F N 1.599 121.508 119.950 -0.068 0.000 2.134 807 F HA -0.172 4.350 4.527 -0.009 0.000 0.299 807 F C 2.002 177.712 175.800 -0.150 0.000 1.097 807 F CA 1.614 59.544 58.000 -0.116 0.000 1.264 807 F CB -0.342 38.578 39.000 -0.133 0.000 1.001 807 F HN -0.150 nan 8.300 nan 0.000 0.479 808 T N -0.265 114.220 114.554 -0.116 0.000 2.746 808 T HA -0.213 4.132 4.350 -0.009 0.000 0.267 808 T C 1.669 176.226 174.700 -0.238 0.000 1.039 808 T CA 1.585 63.566 62.100 -0.198 0.000 1.142 808 T CB -0.351 68.494 68.868 -0.039 0.000 0.866 808 T HN 0.254 nan 8.240 nan 0.000 0.444 809 E N 1.163 121.265 120.200 -0.162 0.000 2.110 809 E HA -0.085 4.260 4.350 -0.009 0.000 0.193 809 E C 1.959 178.438 176.600 -0.201 0.000 0.988 809 E CA 0.596 56.914 56.400 -0.136 0.000 0.804 809 E CB -0.580 29.074 29.700 -0.076 0.000 0.745 809 E HN 0.370 nan 8.360 nan 0.000 0.458 810 L N 0.189 121.232 121.223 -0.301 0.000 2.046 810 L HA -0.037 4.298 4.340 -0.009 0.000 0.208 810 L C 2.151 178.780 176.870 -0.402 0.000 1.077 810 L CA 2.395 56.993 54.840 -0.404 0.000 0.747 810 L CB -0.978 40.790 42.059 -0.485 0.000 0.896 810 L HN 0.156 nan 8.230 nan 0.000 0.432 811 A N -1.913 120.608 122.820 -0.498 0.000 1.968 811 A HA -0.105 4.210 4.320 -0.009 0.000 0.217 811 A C 2.217 179.671 177.584 -0.218 0.000 1.169 811 A CA 1.798 53.598 52.037 -0.396 0.000 0.638 811 A CB -0.988 17.705 19.000 -0.512 0.000 0.812 811 A HN 0.507 nan 8.150 nan 0.000 0.446 812 T N 0.445 114.885 114.554 -0.191 0.000 2.821 812 T HA -0.105 4.240 4.350 -0.009 0.000 0.267 812 T C 2.260 176.911 174.700 -0.082 0.000 1.046 812 T CA 1.869 63.901 62.100 -0.113 0.000 1.139 812 T CB -0.257 68.555 68.868 -0.093 0.000 0.871 812 T HN 0.749 nan 8.240 nan 0.000 0.454 813 S N 0.118 115.765 115.700 -0.088 0.000 2.478 813 S HA 0.434 4.898 4.470 -0.009 0.000 0.222 813 S C 1.135 175.720 174.600 -0.025 0.000 1.008 813 S CA 0.230 58.403 58.200 -0.045 0.000 0.928 813 S CB 0.031 63.216 63.200 -0.025 0.000 0.781 813 S HN 0.794 nan 8.310 nan 0.000 0.518 814 G N 1.379 110.149 108.800 -0.050 0.000 3.444 814 G HA2 0.003 3.958 3.960 -0.009 0.000 0.685 814 G HA3 0.003 3.958 3.960 -0.009 0.000 0.685 814 G C -0.755 174.173 174.900 0.046 0.000 1.145 814 G CA -0.727 44.374 45.100 0.002 0.000 0.973 814 G HN 0.511 nan 8.290 nan 0.000 0.525 815 F N 2.414 122.308 119.950 -0.094 0.000 2.538 815 F HA 0.539 5.067 4.527 0.001 0.000 0.371 815 F C 0.599 176.493 175.800 0.156 0.000 1.087 815 F CA 0.157 58.138 58.000 -0.031 0.000 1.250 815 F CB 0.695 39.646 39.000 -0.081 0.000 1.110 815 F HN 0.467 nan 8.300 nan 0.000 0.570 816 E N 6.281 126.189 120.200 -0.485 0.000 2.182 816 E HA 0.089 4.434 4.350 -0.009 0.000 0.258 816 E C 0.401 176.474 176.600 -0.878 0.000 0.879 816 E CA -0.593 55.493 56.400 -0.523 0.000 0.754 816 E CB 1.794 31.317 29.700 -0.295 0.000 1.162 816 E HN 0.720 nan 8.360 nan 0.000 0.419 817 K N 2.298 122.262 120.400 -0.726 0.000 2.211 817 K HA -0.174 4.141 4.320 -0.009 0.000 0.204 817 K C 1.155 177.651 176.600 -0.173 0.000 1.047 817 K CA 1.838 57.913 56.287 -0.353 0.000 0.935 817 K CB 0.223 32.752 32.500 0.049 0.000 0.728 817 K HN 0.448 nan 8.250 nan 0.000 0.452 818 D N -0.383 119.908 120.400 -0.181 0.000 2.363 818 D HA -0.135 4.499 4.640 -0.009 0.000 0.220 818 D C 0.175 176.388 176.300 -0.145 0.000 0.994 818 D CA 0.196 54.124 54.000 -0.119 0.000 0.890 818 D CB -0.415 40.326 40.800 -0.099 0.000 0.906 818 D HN -0.018 nan 8.370 nan 0.000 0.530 819 N N 1.225 119.780 118.700 -0.242 0.000 2.420 819 N HA 0.004 4.739 4.740 -0.009 0.000 0.249 819 N C 0.041 175.486 175.510 -0.108 0.000 1.033 819 N CA -0.203 52.683 53.050 -0.273 0.000 0.944 819 N CB 1.133 39.221 38.487 -0.664 0.000 1.113 819 N HN -0.165 nan 8.380 nan 0.000 0.502 820 D N 1.420 121.808 120.400 -0.020 0.000 2.149 820 D HA -0.177 4.457 4.640 -0.009 0.000 0.198 820 D C 1.697 178.065 176.300 0.112 0.000 0.990 820 D CA 1.714 55.770 54.000 0.093 0.000 0.839 820 D CB -0.168 40.719 40.800 0.145 0.000 0.948 820 D HN 0.737 nan 8.370 nan 0.000 0.460 821 T N -2.393 112.203 114.554 0.070 0.000 2.904 821 T HA -0.124 4.221 4.350 -0.009 0.000 0.267 821 T C 1.798 176.636 174.700 0.231 0.000 1.059 821 T CA 1.038 63.209 62.100 0.119 0.000 1.137 821 T CB -0.549 68.376 68.868 0.096 0.000 0.879 821 T HN 0.365 nan 8.240 nan 0.000 0.467 822 H N 1.077 120.185 119.070 0.063 0.000 2.326 822 H HA 0.091 4.653 4.556 0.011 0.000 0.301 822 H C 2.813 178.315 175.328 0.290 0.000 1.081 822 H CA 1.042 57.170 56.048 0.134 0.000 1.334 822 H CB 0.120 29.866 29.762 -0.026 0.000 1.385 822 H HN 0.314 nan 8.280 nan 0.000 0.504 823 R N 0.451 121.189 120.500 0.397 0.000 2.115 823 R HA -0.106 4.229 4.340 -0.009 0.000 0.230 823 R C 2.417 178.866 176.300 0.249 0.000 1.111 823 R CA 0.733 57.056 56.100 0.371 0.000 0.976 823 R CB -0.108 30.367 30.300 0.293 0.000 0.870 823 R HN 0.106 nan 8.270 nan 0.000 0.445 824 R N 1.424 122.040 120.500 0.193 0.000 2.075 824 R HA -0.099 4.235 4.340 -0.009 0.000 0.232 824 R C 2.014 178.396 176.300 0.137 0.000 1.126 824 R CA 1.146 57.317 56.100 0.119 0.000 0.963 824 R CB -0.763 29.577 30.300 0.067 0.000 0.858 824 R HN 0.151 nan 8.270 nan 0.000 0.435 825 L N -0.066 121.261 121.223 0.173 0.000 2.131 825 L HA -0.050 4.285 4.340 -0.009 0.000 0.210 825 L C 1.923 178.930 176.870 0.229 0.000 1.092 825 L CA 1.446 56.393 54.840 0.179 0.000 0.759 825 L CB -0.450 41.709 42.059 0.167 0.000 0.903 825 L HN 0.070 nan 8.230 nan 0.000 0.435 826 V N -0.514 119.556 119.914 0.260 0.000 2.358 826 V HA -0.323 3.792 4.120 -0.009 0.000 0.246 826 V C 2.546 178.769 176.094 0.214 0.000 1.047 826 V CA 2.167 64.651 62.300 0.307 0.000 1.035 826 V CB -0.442 31.545 31.823 0.274 0.000 0.658 826 V HN 0.438 nan 8.190 nan 0.000 0.452 827 M N -0.607 119.080 119.600 0.145 0.000 2.086 827 M HA -0.217 4.258 4.480 -0.009 0.000 0.261 827 M C 2.189 178.532 176.300 0.072 0.000 1.067 827 M CA 1.983 57.330 55.300 0.079 0.000 1.116 827 M CB -0.537 32.099 32.600 0.060 0.000 1.348 827 M HN 0.362 nan 8.290 nan 0.000 0.407 828 E N -0.444 119.813 120.200 0.095 0.000 2.110 828 E HA -0.139 4.206 4.350 -0.009 0.000 0.193 828 E C 1.935 178.596 176.600 0.102 0.000 0.988 828 E CA 1.680 58.133 56.400 0.088 0.000 0.804 828 E CB -0.189 29.567 29.700 0.093 0.000 0.745 828 E HN 0.484 nan 8.360 nan 0.000 0.458 829 T N 1.415 116.051 114.554 0.136 0.000 2.821 829 T HA -0.072 4.273 4.350 -0.009 0.000 0.267 829 T C 1.943 176.710 174.700 0.111 0.000 1.046 829 T CA 0.655 62.835 62.100 0.133 0.000 1.139 829 T CB -0.100 68.797 68.868 0.049 0.000 0.871 829 T HN 0.068 nan 8.240 nan 0.000 0.454 830 L N 0.332 121.585 121.223 0.050 0.000 2.027 830 L HA 0.040 4.375 4.340 -0.009 0.000 0.206 830 L C 2.438 179.334 176.870 0.044 0.000 1.074 830 L CA 1.125 55.938 54.840 -0.045 0.000 0.745 830 L CB -0.411 41.571 42.059 -0.128 0.000 0.898 830 L HN 0.233 nan 8.230 nan 0.000 0.433 831 I N -0.308 120.274 120.570 0.021 0.000 2.394 831 I HA -0.296 3.869 4.170 -0.009 0.000 0.251 831 I C 2.499 178.618 176.117 0.004 0.000 1.136 831 I CA 1.343 62.629 61.300 -0.024 0.000 1.425 831 I CB 0.007 37.973 38.000 -0.056 0.000 1.079 831 I HN 0.218 nan 8.210 nan 0.000 0.425 832 K N 0.643 121.078 120.400 0.059 0.000 2.057 832 K HA -0.146 4.169 4.320 -0.009 0.000 0.207 832 K C 2.166 178.829 176.600 0.105 0.000 1.049 832 K CA 1.404 57.722 56.287 0.051 0.000 0.931 832 K CB -0.236 32.279 32.500 0.025 0.000 0.714 832 K HN 0.425 nan 8.250 nan 0.000 0.440 833 A N 1.095 124.045 122.820 0.216 0.000 1.877 833 A HA -0.116 4.199 4.320 -0.009 0.000 0.216 833 A C 2.402 180.239 177.584 0.421 0.000 1.186 833 A CA 2.028 54.200 52.037 0.225 0.000 0.620 833 A CB -1.243 17.735 19.000 -0.036 0.000 0.822 833 A HN 0.443 nan 8.150 nan 0.000 0.443 834 G N -0.612 108.382 108.800 0.324 0.000 2.422 834 G HA2 -0.276 3.678 3.960 -0.009 0.000 0.218 834 G HA3 -0.276 3.678 3.960 -0.009 0.000 0.218 834 G C 1.298 176.253 174.900 0.091 0.000 1.146 834 G CA 1.358 46.548 45.100 0.151 0.000 0.769 834 G HN 0.484 nan 8.290 nan 0.000 0.547 835 D N 0.076 120.526 120.400 0.084 0.000 2.178 835 D HA -0.106 4.529 4.640 -0.009 0.000 0.201 835 D C 2.416 178.862 176.300 0.243 0.000 0.980 835 D CA 1.292 55.384 54.000 0.152 0.000 0.842 835 D CB -0.015 40.873 40.800 0.145 0.000 0.948 835 D HN 0.315 nan 8.370 nan 0.000 0.472 836 V N -0.985 119.092 119.914 0.272 0.000 3.043 836 V HA 0.287 4.402 4.120 -0.009 0.000 0.357 836 V C 1.354 177.729 176.094 0.467 0.000 1.372 836 V CA 0.498 63.017 62.300 0.366 0.000 1.214 836 V CB -0.175 31.860 31.823 0.353 0.000 1.224 836 V HN 0.109 nan 8.190 nan 0.000 0.507 837 S N -0.729 115.195 115.700 0.374 0.000 2.561 837 S HA -0.063 4.402 4.470 -0.009 0.000 0.225 837 S C 1.376 176.052 174.600 0.128 0.000 0.977 837 S CA 1.086 59.476 58.200 0.316 0.000 0.926 837 S CB -1.006 62.385 63.200 0.318 0.000 0.769 837 S HN 0.727 nan 8.310 nan 0.000 0.533 838 N N 1.766 120.508 118.700 0.069 0.000 2.094 838 N HA -0.136 4.599 4.740 -0.009 0.000 0.191 838 N C 1.707 177.324 175.510 0.179 0.000 1.023 838 N CA 1.644 54.714 53.050 0.032 0.000 0.857 838 N CB -0.535 37.944 38.487 -0.013 0.000 1.013 838 N HN 0.570 nan 8.380 nan 0.000 0.426 839 V N -1.106 118.927 119.914 0.198 0.000 3.305 839 V HA -0.014 4.100 4.120 -0.009 0.000 0.269 839 V C 1.848 178.007 176.094 0.108 0.000 1.157 839 V CA 1.596 64.025 62.300 0.215 0.000 1.157 839 V CB -0.844 31.137 31.823 0.263 0.000 0.772 839 V HN 0.353 nan 8.190 nan 0.000 0.498 840 T N -3.764 110.791 114.554 0.000 0.000 3.069 840 T HA 0.281 4.626 4.350 -0.009 0.000 0.252 840 T C 0.685 175.447 174.700 0.104 0.000 1.053 840 T CA -0.410 61.640 62.100 -0.084 0.000 0.964 840 T CB 0.065 68.679 68.868 -0.423 0.000 1.005 840 T HN 0.350 nan 8.240 nan 0.000 0.532 841 K N 2.198 122.702 120.400 0.175 0.000 2.090 841 K HA 0.473 4.788 4.320 -0.009 0.000 0.250 841 K C -2.804 173.912 176.600 0.194 0.000 1.004 841 K CA -2.994 53.430 56.287 0.230 0.000 0.919 841 K CB 0.112 32.792 32.500 0.300 0.000 1.045 841 K HN 0.017 nan 8.250 nan 0.000 0.471 842 P HA -0.095 nan 4.420 nan 0.000 0.263 842 P C 0.630 178.002 177.300 0.121 0.000 1.175 842 P CA 0.223 63.405 63.100 0.138 0.000 0.761 842 P CB 0.169 31.931 31.700 0.103 0.000 0.794 843 F N 4.089 124.022 119.950 -0.029 0.000 2.048 843 F HA -0.330 4.191 4.527 -0.009 0.000 0.296 843 F C 1.983 177.711 175.800 -0.120 0.000 1.109 843 F CA 2.021 59.951 58.000 -0.116 0.000 1.214 843 F CB -0.289 38.580 39.000 -0.217 0.000 0.963 843 F HN 0.361 nan 8.300 nan 0.000 0.491 844 E N -0.499 119.624 120.200 -0.129 0.000 2.110 844 E HA -0.160 4.185 4.350 -0.009 0.000 0.193 844 E C 2.270 178.698 176.600 -0.286 0.000 0.988 844 E CA 1.790 58.045 56.400 -0.241 0.000 0.804 844 E CB -0.974 28.664 29.700 -0.103 0.000 0.745 844 E HN 0.447 nan 8.360 nan 0.000 0.458 845 T N 0.587 115.050 114.554 -0.151 0.000 2.812 845 T HA -0.110 4.235 4.350 -0.009 0.000 0.264 845 T C 2.017 176.712 174.700 -0.007 0.000 1.042 845 T CA 1.459 63.498 62.100 -0.101 0.000 1.140 845 T CB -0.237 68.690 68.868 0.098 0.000 0.870 845 T HN 0.125 nan 8.240 nan 0.000 0.445 846 S N 0.768 116.509 115.700 0.068 0.000 2.370 846 S HA -0.151 4.314 4.470 -0.009 0.000 0.226 846 S C 2.195 176.845 174.600 0.084 0.000 1.033 846 S CA 1.418 59.733 58.200 0.193 0.000 1.011 846 S CB -0.225 63.056 63.200 0.135 0.000 0.852 846 S HN 0.412 nan 8.310 nan 0.000 0.457 847 R N -0.010 120.360 120.500 -0.217 0.000 2.081 847 R HA 0.029 4.364 4.340 -0.009 0.000 0.235 847 R C 2.467 178.664 176.300 -0.172 0.000 1.131 847 R CA 1.761 57.759 56.100 -0.169 0.000 0.960 847 R CB -0.247 29.750 30.300 -0.504 0.000 0.856 847 R HN 0.463 nan 8.270 nan 0.000 0.436 848 M N -1.372 117.995 119.600 -0.389 0.000 2.175 848 M HA -0.186 4.289 4.480 -0.009 0.000 0.264 848 M C 1.694 177.777 176.300 -0.362 0.000 1.063 848 M CA 1.654 56.566 55.300 -0.647 0.000 1.119 848 M CB -0.300 31.387 32.600 -1.522 0.000 1.377 848 M HN 0.276 nan 8.290 nan 0.000 0.415 849 W N 0.205 121.472 121.300 -0.054 0.000 2.381 849 W HA -0.113 4.543 4.660 -0.007 0.000 0.301 849 W C 2.697 179.183 176.519 -0.055 0.000 1.205 849 W CA 0.859 58.300 57.345 0.160 0.000 1.285 849 W CB -0.325 29.271 29.460 0.227 0.000 1.133 849 W HN 0.209 nan 8.180 nan 0.000 0.521 850 A N 0.050 122.936 122.820 0.109 0.000 1.940 850 A HA -0.236 4.079 4.320 -0.009 0.000 0.219 850 A C 1.864 179.327 177.584 -0.201 0.000 1.176 850 A CA 1.844 53.812 52.037 -0.116 0.000 0.631 850 A CB -0.776 18.167 19.000 -0.095 0.000 0.814 850 A HN 0.301 nan 8.150 nan 0.000 0.446 851 M N -0.711 118.809 119.600 -0.133 0.000 2.175 851 M HA -0.115 4.360 4.480 -0.009 0.000 0.264 851 M C 2.531 178.737 176.300 -0.157 0.000 1.063 851 M CA 1.366 56.572 55.300 -0.156 0.000 1.119 851 M CB -0.388 32.132 32.600 -0.134 0.000 1.377 851 M HN 0.476 nan 8.290 nan 0.000 0.415 852 A N -0.073 122.713 122.820 -0.058 0.000 1.873 852 A HA -0.085 4.230 4.320 -0.009 0.000 0.215 852 A C 2.240 179.733 177.584 -0.152 0.000 1.186 852 A CA 1.473 53.525 52.037 0.025 0.000 0.616 852 A CB -0.958 18.222 19.000 0.300 0.000 0.823 852 A HN 0.275 nan 8.150 nan 0.000 0.442 853 V N -0.128 119.541 119.914 -0.409 0.000 2.295 853 V HA -0.249 3.866 4.120 -0.009 0.000 0.246 853 V C 2.758 178.254 176.094 -0.997 0.000 1.049 853 V CA 2.535 64.253 62.300 -0.969 0.000 1.024 853 V CB -1.351 29.721 31.823 -1.251 0.000 0.648 853 V HN 0.607 nan 8.190 nan 0.000 0.447 854 T N -0.413 113.690 114.554 -0.750 0.000 2.684 854 T HA -0.252 4.093 4.350 -0.009 0.000 0.267 854 T C 1.946 176.214 174.700 -0.719 0.000 1.036 854 T CA 1.934 63.570 62.100 -0.773 0.000 1.148 854 T CB -0.267 68.212 68.868 -0.648 0.000 0.863 854 T HN 0.512 nan 8.240 nan 0.000 0.436 855 E N 1.252 121.204 120.200 -0.414 0.000 2.110 855 E HA -0.131 4.213 4.350 -0.009 0.000 0.193 855 E C 2.078 178.651 176.600 -0.045 0.000 0.988 855 E CA 1.444 57.742 56.400 -0.169 0.000 0.804 855 E CB -0.228 29.440 29.700 -0.054 0.000 0.745 855 E HN 0.643 nan 8.360 nan 0.000 0.458 856 E N -1.245 118.902 120.200 -0.088 0.000 2.072 856 E HA -0.161 4.184 4.350 -0.009 0.000 0.191 856 E C 1.635 178.375 176.600 0.234 0.000 0.985 856 E CA 0.984 57.423 56.400 0.067 0.000 0.801 856 E CB -0.192 29.546 29.700 0.064 0.000 0.750 856 E HN 0.251 nan 8.360 nan 0.000 0.452 857 F N 0.353 120.252 119.950 -0.085 0.000 2.102 857 F HA -0.193 4.328 4.527 -0.009 0.000 0.298 857 F C 2.135 178.071 175.800 0.227 0.000 1.105 857 F CA 0.994 58.965 58.000 -0.050 0.000 1.239 857 F CB -1.291 37.355 39.000 -0.590 0.000 0.991 857 F HN 0.201 nan 8.300 nan 0.000 0.474 858 Y N -0.119 120.309 120.300 0.213 0.000 2.207 858 Y HA -0.238 4.307 4.550 -0.008 0.000 0.287 858 Y C 2.574 178.567 175.900 0.154 0.000 1.156 858 Y CA 0.552 58.746 58.100 0.157 0.000 1.182 858 Y CB -0.271 38.237 38.460 0.081 0.000 0.979 858 Y HN -0.012 nan 8.280 nan 0.000 0.521 859 R N 0.099 120.781 120.500 0.304 0.000 2.115 859 R HA -0.186 4.149 4.340 -0.009 0.000 0.226 859 R C 2.246 178.645 176.300 0.165 0.000 1.100 859 R CA 1.242 57.458 56.100 0.193 0.000 0.980 859 R CB -0.296 30.090 30.300 0.143 0.000 0.875 859 R HN 0.450 nan 8.270 nan 0.000 0.445 860 Q N 0.257 120.189 119.800 0.221 0.000 2.079 860 Q HA -0.108 4.227 4.340 -0.009 0.000 0.200 860 Q C 2.009 178.125 176.000 0.194 0.000 0.974 860 Q CA 1.677 57.559 55.803 0.133 0.000 0.840 860 Q CB -0.162 28.696 28.738 0.201 0.000 0.898 860 Q HN 0.387 nan 8.270 nan 0.000 0.430 861 G N 0.722 109.695 108.800 0.288 0.000 2.418 861 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.217 861 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.217 861 G C 0.974 175.960 174.900 0.144 0.000 1.158 861 G CA 1.041 46.275 45.100 0.224 0.000 0.771 861 G HN 0.384 nan 8.290 nan 0.000 0.545 862 D N 0.448 120.931 120.400 0.137 0.000 2.117 862 D HA -0.073 4.562 4.640 -0.009 0.000 0.197 862 D C 2.589 178.946 176.300 0.095 0.000 0.987 862 D CA 0.811 54.867 54.000 0.092 0.000 0.829 862 D CB -0.259 40.592 40.800 0.085 0.000 0.961 862 D HN 0.317 nan 8.370 nan 0.000 0.460 863 M N 0.323 119.998 119.600 0.124 0.000 2.175 863 M HA -0.103 4.372 4.480 -0.009 0.000 0.264 863 M C 1.961 178.381 176.300 0.199 0.000 1.063 863 M CA 1.145 56.542 55.300 0.161 0.000 1.119 863 M CB -0.136 32.564 32.600 0.167 0.000 1.377 863 M HN -0.010 nan 8.290 nan 0.000 0.415 864 E N 0.402 120.725 120.200 0.204 0.000 2.106 864 E HA -0.163 4.182 4.350 -0.009 0.000 0.192 864 E C 1.905 178.518 176.600 0.022 0.000 0.984 864 E CA 0.963 57.416 56.400 0.088 0.000 0.806 864 E CB -0.023 29.707 29.700 0.051 0.000 0.750 864 E HN 0.485 nan 8.360 nan 0.000 0.458 865 K N 0.901 121.324 120.400 0.039 0.000 2.097 865 K HA -0.132 4.182 4.320 -0.009 0.000 0.205 865 K C 1.933 178.540 176.600 0.012 0.000 1.050 865 K CA 1.037 57.334 56.287 0.016 0.000 0.938 865 K CB 0.005 32.517 32.500 0.021 0.000 0.718 865 K HN 0.141 nan 8.250 nan 0.000 0.442 866 E N 0.705 120.922 120.200 0.029 0.000 2.274 866 E HA -0.112 4.233 4.350 -0.009 0.000 0.194 866 E C 1.204 177.808 176.600 0.006 0.000 0.996 866 E CA 0.808 57.221 56.400 0.023 0.000 0.840 866 E CB 0.175 29.899 29.700 0.040 0.000 0.772 866 E HN 0.217 nan 8.360 nan 0.000 0.491 867 K N -0.388 120.008 120.400 -0.007 0.000 2.374 867 K HA 0.113 4.428 4.320 -0.009 0.000 0.196 867 K C 0.711 177.273 176.600 -0.063 0.000 1.023 867 K CA 0.403 56.663 56.287 -0.046 0.000 1.103 867 K CB 1.000 33.443 32.500 -0.095 0.000 0.848 867 K HN 0.159 nan 8.250 nan 0.000 0.528 868 G N 2.056 110.828 108.800 -0.046 0.000 2.221 868 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.265 868 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.265 868 G C 0.153 175.013 174.900 -0.066 0.000 1.041 868 G CA 0.466 45.538 45.100 -0.048 0.000 0.807 868 G HN 0.238 nan 8.290 nan 0.000 0.502 869 V N -3.526 116.338 119.914 -0.084 0.000 3.096 869 V HA 0.844 4.959 4.120 -0.009 0.000 0.319 869 V C 0.671 176.715 176.094 -0.084 0.000 1.103 869 V CA -0.931 61.306 62.300 -0.104 0.000 1.016 869 V CB 1.843 33.565 31.823 -0.170 0.000 1.090 869 V HN 0.487 nan 8.190 nan 0.000 0.449 870 E N 0.611 120.759 120.200 -0.087 0.000 2.414 870 E HA 0.316 4.660 4.350 -0.009 0.000 0.263 870 E C -1.196 175.357 176.600 -0.079 0.000 1.000 870 E CA -0.217 56.140 56.400 -0.071 0.000 0.914 870 E CB 1.146 30.804 29.700 -0.071 0.000 0.948 870 E HN 0.642 nan 8.360 nan 0.000 0.444 871 V N 6.571 126.459 119.914 -0.044 0.000 2.378 871 V HA 0.243 4.357 4.120 -0.009 0.000 0.288 871 V C 0.186 176.288 176.094 0.014 0.000 1.016 871 V CA -0.703 61.583 62.300 -0.024 0.000 0.840 871 V CB 1.194 33.032 31.823 0.024 0.000 0.994 871 V HN 0.649 nan 8.190 nan 0.000 0.431 872 L N 6.375 127.610 121.223 0.020 0.000 2.436 872 L HA 0.243 4.578 4.340 -0.009 0.000 0.265 872 L C -1.153 175.840 176.870 0.206 0.000 1.168 872 L CA -1.390 53.513 54.840 0.106 0.000 0.815 872 L CB 0.775 42.908 42.059 0.124 0.000 1.109 872 L HN 0.390 nan 8.230 nan 0.000 0.462 873 P HA -0.259 nan 4.420 nan 0.000 0.217 873 P C 1.661 179.060 177.300 0.165 0.000 1.158 873 P CA 1.529 64.704 63.100 0.124 0.000 0.887 873 P CB 0.078 31.826 31.700 0.082 0.000 0.792 874 M N -2.484 117.211 119.600 0.160 0.000 2.346 874 M HA -0.132 4.343 4.480 -0.009 0.000 0.263 874 M C 0.479 176.746 176.300 -0.056 0.000 1.064 874 M CA 1.808 57.117 55.300 0.013 0.000 1.083 874 M CB -0.217 32.284 32.600 -0.164 0.000 1.399 874 M HN -0.143 nan 8.290 nan 0.000 0.435 875 F N -1.051 118.982 119.950 0.137 0.000 2.653 875 F HA 0.256 4.777 4.527 -0.009 0.000 0.304 875 F C 0.286 176.222 175.800 0.228 0.000 1.092 875 F CA -0.673 57.459 58.000 0.221 0.000 1.279 875 F CB 0.089 39.121 39.000 0.054 0.000 1.044 875 F HN -0.075 nan 8.300 nan 0.000 0.564 876 D N 1.322 121.880 120.400 0.263 0.000 2.380 876 D HA 0.099 4.734 4.640 -0.009 0.000 0.230 876 D C 1.500 177.602 176.300 -0.330 0.000 1.154 876 D CA 0.002 54.016 54.000 0.022 0.000 0.859 876 D CB 0.738 41.558 40.800 0.033 0.000 1.045 876 D HN 0.114 nan 8.370 nan 0.000 0.495 877 R N 2.067 122.200 120.500 -0.611 0.000 2.096 877 R HA -0.100 4.235 4.340 -0.009 0.000 0.235 877 R C 1.363 177.373 176.300 -0.483 0.000 1.127 877 R CA 1.069 56.538 56.100 -1.052 0.000 0.968 877 R CB 0.211 30.150 30.300 -0.602 0.000 0.861 877 R HN 0.238 nan 8.270 nan 0.000 0.440 878 S N 0.512 116.061 115.700 -0.251 0.000 2.474 878 S HA -0.037 4.428 4.470 -0.009 0.000 0.235 878 S C 1.326 175.868 174.600 -0.096 0.000 0.997 878 S CA 0.932 59.052 58.200 -0.133 0.000 0.949 878 S CB 0.054 63.207 63.200 -0.078 0.000 0.766 878 S HN 0.373 nan 8.310 nan 0.000 0.517 879 K N 0.937 121.277 120.400 -0.100 0.000 2.418 879 K HA 0.129 4.444 4.320 -0.009 0.000 0.195 879 K C -0.294 176.292 176.600 -0.024 0.000 1.035 879 K CA 0.034 56.296 56.287 -0.041 0.000 1.003 879 K CB -0.076 32.418 32.500 -0.009 0.000 0.793 879 K HN 0.205 nan 8.250 nan 0.000 0.494 880 N N 2.433 121.101 118.700 -0.053 0.000 2.705 880 N HA -0.174 4.561 4.740 -0.009 0.000 0.255 880 N C -1.062 174.480 175.510 0.054 0.000 1.008 880 N CA 0.460 53.512 53.050 0.004 0.000 0.742 880 N CB -1.329 37.159 38.487 0.003 0.000 0.906 880 N HN 0.266 nan 8.380 nan 0.000 0.541 881 N N 0.748 119.504 118.700 0.093 0.000 2.453 881 N HA 0.045 4.779 4.740 -0.009 0.000 0.253 881 N C 0.527 176.080 175.510 0.072 0.000 1.252 881 N CA 0.068 53.168 53.050 0.083 0.000 0.917 881 N CB 0.500 39.046 38.487 0.097 0.000 1.117 881 N HN 0.347 nan 8.380 nan 0.000 0.442 882 E N 0.792 121.017 120.200 0.041 0.000 2.316 882 E HA 0.027 4.372 4.350 -0.009 0.000 0.275 882 E C 0.778 177.362 176.600 -0.027 0.000 1.029 882 E CA -0.406 56.012 56.400 0.030 0.000 0.871 882 E CB 0.615 30.339 29.700 0.041 0.000 1.022 882 E HN 0.392 nan 8.360 nan 0.000 0.418 883 L N 5.068 126.266 121.223 -0.042 0.000 2.042 883 L HA -0.150 4.185 4.340 -0.009 0.000 0.210 883 L C 1.862 178.489 176.870 -0.406 0.000 1.076 883 L CA 2.612 57.343 54.840 -0.181 0.000 0.749 883 L CB -0.748 41.254 42.059 -0.095 0.000 0.893 883 L HN 0.750 nan 8.230 nan 0.000 0.432 884 A N -0.497 122.187 122.820 -0.226 0.000 1.908 884 A HA -0.281 4.034 4.320 -0.009 0.000 0.218 884 A C 2.519 179.961 177.584 -0.236 0.000 1.181 884 A CA 1.916 53.810 52.037 -0.239 0.000 0.627 884 A CB -0.678 18.492 19.000 0.283 0.000 0.818 884 A HN 0.536 nan 8.150 nan 0.000 0.445 885 R N -0.573 119.865 120.500 -0.103 0.000 2.073 885 R HA -0.103 4.231 4.340 -0.009 0.000 0.234 885 R C 2.237 178.486 176.300 -0.084 0.000 1.134 885 R CA 1.765 57.835 56.100 -0.050 0.000 0.952 885 R CB -0.767 29.533 30.300 -0.001 0.000 0.850 885 R HN 0.423 nan 8.270 nan 0.000 0.433 886 G N 0.110 108.825 108.800 -0.141 0.000 2.422 886 G HA2 -0.232 3.722 3.960 -0.009 0.000 0.218 886 G HA3 -0.232 3.722 3.960 -0.009 0.000 0.218 886 G C 1.272 176.077 174.900 -0.157 0.000 1.146 886 G CA 0.238 45.263 45.100 -0.125 0.000 0.769 886 G HN 0.293 nan 8.290 nan 0.000 0.547 887 Q N 0.114 119.684 119.800 -0.382 0.000 2.123 887 Q HA 0.068 4.403 4.340 -0.009 0.000 0.199 887 Q C 2.722 178.615 176.000 -0.179 0.000 0.966 887 Q CA 0.618 56.172 55.803 -0.416 0.000 0.845 887 Q CB -0.200 27.833 28.738 -1.175 0.000 0.907 887 Q HN 0.564 nan 8.270 nan 0.000 0.439 888 I N 0.157 120.621 120.570 -0.177 0.000 2.226 888 I HA -0.195 3.970 4.170 -0.009 0.000 0.245 888 I C 2.284 178.424 176.117 0.037 0.000 1.100 888 I CA 1.207 62.500 61.300 -0.012 0.000 1.374 888 I CB -0.602 37.415 38.000 0.028 0.000 1.057 888 I HN 0.207 nan 8.210 nan 0.000 0.413 889 G N 0.598 109.453 108.800 0.091 0.000 2.418 889 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.217 889 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.217 889 G C 1.589 176.651 174.900 0.271 0.000 1.158 889 G CA 0.420 45.659 45.100 0.231 0.000 0.771 889 G HN 0.295 nan 8.290 nan 0.000 0.545 890 F N 1.332 121.310 119.950 0.046 0.000 2.146 890 F HA 0.083 4.605 4.527 -0.009 0.000 0.298 890 F C 2.439 178.266 175.800 0.044 0.000 1.096 890 F CA 0.759 58.785 58.000 0.044 0.000 1.275 890 F CB -0.157 38.835 39.000 -0.013 0.000 1.008 890 F HN 0.092 nan 8.300 nan 0.000 0.480 891 I N -0.075 120.493 120.570 -0.003 0.000 2.163 891 I HA -0.291 3.874 4.170 -0.009 0.000 0.240 891 I C 2.069 178.093 176.117 -0.156 0.000 1.081 891 I CA 1.568 62.819 61.300 -0.081 0.000 1.353 891 I CB -0.581 37.443 38.000 0.041 0.000 1.054 891 I HN 0.011 nan 8.210 nan 0.000 0.407 892 D N 0.664 120.936 120.400 -0.214 0.000 2.123 892 D HA -0.174 4.461 4.640 -0.009 0.000 0.196 892 D C 1.734 177.640 176.300 -0.657 0.000 0.992 892 D CA 1.787 55.484 54.000 -0.505 0.000 0.833 892 D CB -0.172 40.149 40.800 -0.798 0.000 0.954 892 D HN 0.342 nan 8.370 nan 0.000 0.455 893 F N -1.135 118.798 119.950 -0.028 0.000 2.678 893 F HA 0.193 4.715 4.527 -0.009 0.000 0.305 893 F C 1.464 177.221 175.800 -0.072 0.000 1.090 893 F CA -0.287 57.700 58.000 -0.022 0.000 1.272 893 F CB 0.722 39.728 39.000 0.010 0.000 1.060 893 F HN -0.206 nan 8.300 nan 0.000 0.576 894 V N -1.159 118.691 119.914 -0.107 0.000 4.491 894 V HA 0.273 4.388 4.120 -0.009 0.000 0.164 894 V C 2.009 177.920 176.094 -0.304 0.000 1.146 894 V CA 0.609 62.737 62.300 -0.287 0.000 1.322 894 V CB -0.769 30.710 31.823 -0.573 0.000 1.741 894 V HN -0.028 nan 8.190 nan 0.000 0.542 895 A N 0.790 123.235 122.820 -0.626 0.000 1.902 895 A HA -0.036 4.279 4.320 -0.009 0.000 0.217 895 A C 2.186 179.854 177.584 0.140 0.000 1.181 895 A CA 2.368 54.292 52.037 -0.189 0.000 0.623 895 A CB -1.303 17.525 19.000 -0.286 0.000 0.818 895 A HN 0.696 nan 8.150 nan 0.000 0.443 896 G N -0.224 108.574 108.800 -0.003 0.000 2.480 896 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.216 896 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.216 896 G C 1.670 176.622 174.900 0.085 0.000 1.200 896 G CA 1.300 46.430 45.100 0.049 0.000 0.782 896 G HN 0.592 nan 8.290 nan 0.000 0.554 897 K N -0.647 119.786 120.400 0.056 0.000 2.097 897 K HA -0.088 4.226 4.320 -0.009 0.000 0.206 897 K C 2.198 178.859 176.600 0.102 0.000 1.049 897 K CA 1.076 57.404 56.287 0.068 0.000 0.933 897 K CB -0.317 32.227 32.500 0.073 0.000 0.717 897 K HN 0.237 nan 8.250 nan 0.000 0.442 898 F N 0.882 120.832 119.950 -0.001 0.000 2.069 898 F HA -0.191 4.329 4.527 -0.011 0.000 0.298 898 F C 1.636 177.320 175.800 -0.193 0.000 1.113 898 F CA 1.611 59.561 58.000 -0.082 0.000 1.214 898 F CB -0.519 38.446 39.000 -0.058 0.000 0.978 898 F HN -0.026 nan 8.300 nan 0.000 0.474 899 F N 0.386 120.260 119.950 -0.126 0.000 2.146 899 F HA -0.110 4.414 4.527 -0.006 0.000 0.298 899 F C 2.528 178.177 175.800 -0.252 0.000 1.096 899 F CA 1.565 59.407 58.000 -0.263 0.000 1.275 899 F CB -0.586 38.330 39.000 -0.139 0.000 1.008 899 F HN -0.183 nan 8.300 nan 0.000 0.480 900 R N 0.103 120.615 120.500 0.020 0.000 2.091 900 R HA -0.171 4.164 4.340 -0.009 0.000 0.238 900 R C 1.693 177.940 176.300 -0.088 0.000 1.136 900 R CA 1.801 57.887 56.100 -0.024 0.000 0.959 900 R CB -0.543 29.757 30.300 0.000 0.000 0.856 900 R HN 0.201 nan 8.270 nan 0.000 0.437 901 D N 0.426 120.746 120.400 -0.133 0.000 2.097 901 D HA -0.117 4.518 4.640 -0.009 0.000 0.197 901 D C 1.871 178.046 176.300 -0.208 0.000 0.984 901 D CA 1.290 55.207 54.000 -0.138 0.000 0.826 901 D CB -0.139 40.596 40.800 -0.109 0.000 0.973 901 D HN 0.335 nan 8.370 nan 0.000 0.460 902 I N -1.779 118.486 120.570 -0.508 0.000 2.439 902 I HA -0.129 4.035 4.170 -0.009 0.000 0.251 902 I C 1.878 177.725 176.117 -0.451 0.000 1.139 902 I CA 0.764 61.641 61.300 -0.705 0.000 1.438 902 I CB -0.314 36.910 38.000 -1.294 0.000 1.085 902 I HN -0.171 nan 8.210 nan 0.000 0.427 903 V N 2.304 122.037 119.914 -0.300 0.000 2.379 903 V HA -0.063 4.052 4.120 -0.009 0.000 0.245 903 V C 2.832 178.801 176.094 -0.208 0.000 1.044 903 V CA 2.078 64.257 62.300 -0.202 0.000 1.036 903 V CB -1.231 30.518 31.823 -0.123 0.000 0.664 903 V HN 0.625 nan 8.190 nan 0.000 0.453 904 G N -0.085 108.639 108.800 -0.126 0.000 2.443 904 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.219 904 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.219 904 G C 1.333 176.204 174.900 -0.049 0.000 1.131 904 G CA 0.633 45.712 45.100 -0.034 0.000 0.775 904 G HN 0.516 nan 8.290 nan 0.000 0.547 905 N N -0.779 117.830 118.700 -0.152 0.000 2.356 905 N HA 0.140 4.875 4.740 -0.009 0.000 0.178 905 N C 1.228 176.534 175.510 -0.340 0.000 1.075 905 N CA 0.478 53.428 53.050 -0.165 0.000 0.889 905 N CB 1.075 39.475 38.487 -0.145 0.000 0.999 905 N HN 0.345 nan 8.380 nan 0.000 0.464 906 L N -1.815 119.038 121.223 -0.618 0.000 2.126 906 L HA 0.267 4.602 4.340 -0.009 0.000 0.236 906 L C -1.047 175.376 176.870 -0.746 0.000 1.151 906 L CA 0.355 54.763 54.840 -0.720 0.000 1.286 906 L CB -0.086 41.559 42.059 -0.690 0.000 2.572 906 L HN -0.269 nan 8.230 nan 0.000 0.535 907 F N 1.565 121.224 119.950 -0.484 0.000 2.669 907 F HA 0.312 4.832 4.527 -0.011 0.000 0.353 907 F C 1.436 177.020 175.800 -0.360 0.000 1.192 907 F CA -0.415 57.352 58.000 -0.388 0.000 1.317 907 F CB -1.047 37.727 39.000 -0.377 0.000 1.652 907 F HN 0.190 nan 8.300 nan 0.000 0.608 908 H N -0.323 118.778 119.070 0.051 0.000 2.456 908 H HA -0.069 4.481 4.556 -0.009 0.000 0.296 908 H C 2.326 177.675 175.328 0.034 0.000 1.079 908 H CA 1.213 57.273 56.048 0.020 0.000 1.322 908 H CB 0.042 29.812 29.762 0.014 0.000 1.388 908 H HN 0.568 nan 8.280 nan 0.000 0.538 909 G N -0.151 108.736 108.800 0.145 0.000 2.679 909 G HA2 -0.110 3.845 3.960 -0.009 0.000 0.212 909 G HA3 -0.110 3.845 3.960 -0.009 0.000 0.212 909 G C 0.946 175.921 174.900 0.125 0.000 1.137 909 G CA 0.111 45.301 45.100 0.150 0.000 0.787 909 G HN 0.330 nan 8.290 nan 0.000 0.534 910 M N 0.361 119.906 119.600 -0.090 0.000 2.738 910 M HA 0.209 4.683 4.480 -0.009 0.000 0.295 910 M C 1.825 177.873 176.300 -0.420 0.000 1.266 910 M CA -0.257 54.742 55.300 -0.503 0.000 0.985 910 M CB 1.048 33.237 32.600 -0.685 0.000 1.365 910 M HN 0.079 nan 8.290 nan 0.000 0.492 911 Q N 0.901 120.652 119.800 -0.082 0.000 2.135 911 Q HA -0.203 4.132 4.340 -0.009 0.000 0.204 911 Q C 1.685 177.683 176.000 -0.003 0.000 0.981 911 Q CA 2.449 58.243 55.803 -0.014 0.000 0.856 911 Q CB -0.266 28.525 28.738 0.088 0.000 0.902 911 Q HN 0.753 nan 8.270 nan 0.000 0.425 912 W N -1.046 120.275 121.300 0.035 0.000 2.364 912 W HA -0.167 4.488 4.660 -0.008 0.000 0.281 912 W C 1.677 178.200 176.519 0.007 0.000 1.219 912 W CA 0.814 58.178 57.345 0.031 0.000 1.220 912 W CB -1.140 28.351 29.460 0.052 0.000 1.127 912 W HN 0.140 nan 8.180 nan 0.000 0.556 913 C N 0.638 119.488 119.300 -0.749 0.000 2.429 913 C HA -0.168 4.287 4.460 -0.009 0.000 0.277 913 C C 2.904 177.691 174.990 -0.338 0.000 1.262 913 C CA 1.202 59.840 59.018 -0.634 0.000 1.733 913 C CB -1.301 25.976 27.740 -0.771 0.000 2.010 913 C HN 0.351 nan 8.230 nan 0.000 0.483 914 V N 1.392 121.183 119.914 -0.205 0.000 2.358 914 V HA -0.180 3.935 4.120 -0.009 0.000 0.246 914 V C 2.125 178.199 176.094 -0.034 0.000 1.047 914 V CA 2.180 64.429 62.300 -0.085 0.000 1.035 914 V CB -0.722 31.079 31.823 -0.036 0.000 0.658 914 V HN 0.483 nan 8.190 nan 0.000 0.452 915 D N 0.023 120.425 120.400 0.003 0.000 2.144 915 D HA -0.137 4.497 4.640 -0.009 0.000 0.199 915 D C 2.239 178.569 176.300 0.050 0.000 0.984 915 D CA 1.913 55.939 54.000 0.043 0.000 0.834 915 D CB -0.352 40.499 40.800 0.085 0.000 0.955 915 D HN 0.414 nan 8.370 nan 0.000 0.465 916 T N 0.405 114.997 114.554 0.063 0.000 2.896 916 T HA -0.065 4.280 4.350 -0.009 0.000 0.263 916 T C 2.088 176.823 174.700 0.058 0.000 1.050 916 T CA 0.397 62.547 62.100 0.084 0.000 1.140 916 T CB -0.232 68.723 68.868 0.146 0.000 0.877 916 T HN -0.019 nan 8.240 nan 0.000 0.457 917 V N 2.460 122.372 119.914 -0.002 0.000 2.515 917 V HA -0.153 3.962 4.120 -0.009 0.000 0.250 917 V C 2.047 178.179 176.094 0.062 0.000 1.058 917 V CA 1.619 63.931 62.300 0.020 0.000 1.064 917 V CB -0.517 31.269 31.823 -0.061 0.000 0.675 917 V HN 0.412 nan 8.190 nan 0.000 0.461 918 N N 0.787 119.509 118.700 0.035 0.000 2.142 918 N HA -0.114 4.621 4.740 -0.009 0.000 0.186 918 N C 2.078 177.611 175.510 0.039 0.000 1.023 918 N CA 1.796 54.868 53.050 0.037 0.000 0.852 918 N CB -0.481 38.019 38.487 0.021 0.000 0.998 918 N HN 0.702 nan 8.380 nan 0.000 0.424 919 S N 0.708 116.428 115.700 0.032 0.000 2.402 919 S HA 0.013 4.478 4.470 -0.009 0.000 0.229 919 S C 1.611 176.203 174.600 -0.013 0.000 1.021 919 S CA 0.654 58.855 58.200 0.002 0.000 0.974 919 S CB -0.168 63.034 63.200 0.003 0.000 0.800 919 S HN 0.152 nan 8.310 nan 0.000 0.484 920 N N 1.907 120.651 118.700 0.072 0.000 2.171 920 N HA -0.000 4.734 4.740 -0.009 0.000 0.184 920 N C 1.825 177.449 175.510 0.190 0.000 1.021 920 N CA 1.061 54.197 53.050 0.144 0.000 0.854 920 N CB -0.545 38.127 38.487 0.308 0.000 0.994 920 N HN 0.533 nan 8.380 nan 0.000 0.426 921 R N 0.874 121.520 120.500 0.243 0.000 2.091 921 R HA -0.046 4.289 4.340 -0.009 0.000 0.238 921 R C 1.902 178.309 176.300 0.178 0.000 1.136 921 R CA 1.405 57.679 56.100 0.291 0.000 0.959 921 R CB -0.186 30.212 30.300 0.162 0.000 0.856 921 R HN 0.169 nan 8.270 nan 0.000 0.437 922 A N 1.253 124.107 122.820 0.057 0.000 1.902 922 A HA -0.179 4.136 4.320 -0.009 0.000 0.217 922 A C 1.974 179.513 177.584 -0.076 0.000 1.181 922 A CA 1.619 53.653 52.037 -0.005 0.000 0.623 922 A CB -0.294 18.683 19.000 -0.037 0.000 0.818 922 A HN 0.351 nan 8.150 nan 0.000 0.443 923 K N -1.581 118.683 120.400 -0.227 0.000 2.097 923 K HA -0.170 4.144 4.320 -0.009 0.000 0.205 923 K C 1.826 178.236 176.600 -0.316 0.000 1.050 923 K CA 1.466 57.447 56.287 -0.511 0.000 0.938 923 K CB -0.255 31.502 32.500 -1.239 0.000 0.718 923 K HN 0.738 nan 8.250 nan 0.000 0.442 924 W N 1.429 122.728 121.300 -0.002 0.000 2.388 924 W HA -0.167 4.487 4.660 -0.009 0.000 0.294 924 W C 2.546 179.094 176.519 0.048 0.000 1.212 924 W CA 0.413 57.827 57.345 0.116 0.000 1.271 924 W CB -0.051 29.511 29.460 0.170 0.000 1.126 924 W HN 0.139 nan 8.180 nan 0.000 0.535 925 Q N 1.017 120.965 119.800 0.247 0.000 2.119 925 Q HA -0.223 4.112 4.340 -0.009 0.000 0.201 925 Q C 1.926 177.976 176.000 0.083 0.000 0.972 925 Q CA 1.964 57.852 55.803 0.142 0.000 0.847 925 Q CB -0.352 28.443 28.738 0.094 0.000 0.903 925 Q HN 0.393 nan 8.270 nan 0.000 0.433 926 E N -0.607 119.612 120.200 0.031 0.000 2.150 926 E HA -0.124 4.221 4.350 -0.009 0.000 0.193 926 E C 1.739 178.349 176.600 0.018 0.000 0.985 926 E CA 0.951 57.347 56.400 -0.007 0.000 0.814 926 E CB -0.095 29.560 29.700 -0.075 0.000 0.752 926 E HN 0.493 nan 8.360 nan 0.000 0.466 927 I N 0.734 121.337 120.570 0.054 0.000 2.394 927 I HA -0.255 3.909 4.170 -0.009 0.000 0.251 927 I C 2.167 178.352 176.117 0.113 0.000 1.136 927 I CA 0.715 62.074 61.300 0.098 0.000 1.425 927 I CB -0.079 38.044 38.000 0.206 0.000 1.079 927 I HN 0.227 nan 8.210 nan 0.000 0.425 928 L N -0.004 121.295 121.223 0.126 0.000 2.068 928 L HA -0.148 4.186 4.340 -0.009 0.000 0.204 928 L C 2.085 178.996 176.870 0.068 0.000 1.076 928 L CA 1.107 56.008 54.840 0.102 0.000 0.753 928 L CB -0.616 41.508 42.059 0.109 0.000 0.910 928 L HN 0.212 nan 8.230 nan 0.000 0.439 929 D N 0.248 120.682 120.400 0.057 0.000 2.218 929 D HA -0.133 4.502 4.640 -0.009 0.000 0.204 929 D C 1.992 178.311 176.300 0.030 0.000 0.976 929 D CA 1.458 55.481 54.000 0.038 0.000 0.853 929 D CB -0.095 40.722 40.800 0.029 0.000 0.939 929 D HN 0.391 nan 8.370 nan 0.000 0.481 930 G N 0.069 108.888 108.800 0.031 0.000 2.623 930 G HA2 -0.103 3.852 3.960 -0.009 0.000 0.214 930 G HA3 -0.103 3.852 3.960 -0.009 0.000 0.214 930 G C 1.040 175.957 174.900 0.030 0.000 1.138 930 G CA -0.161 44.953 45.100 0.023 0.000 0.794 930 G HN 0.141 nan 8.290 nan 0.000 0.535 931 R N 0.000 120.525 120.500 0.041 0.000 2.786 931 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 931 R CA 0.000 56.125 56.100 0.041 0.000 0.921 931 R CB 0.000 30.333 30.300 0.054 0.000 0.687 931 R HN 0.000 nan 8.270 nan 0.000 0.535