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 2z6e_1_C DATA FIRST_RESID 601 DATA SEQUENCE KSIPQPTNAL KSFNWSKLPE NKLEGTVWTE IDDTKVFKIL DLEDLERTFS DATA SEQUENCE AYQRQQDXXX XXXXXXXXXX XXXXXXXXXX KVKELSVIDG RRAQNCNILL DATA SEQUENCE SRLKLSNDEI KRAILTMDEQ EDLPKDMLEQ LLKFVPEKSD IDLLEEHKHE DATA SEQUENCE LDRMAKADRF LFEMSRINHY QQRLQSLYFK KKFAERVAEV KPKVEAIRSG DATA SEQUENCE SEEVFRSGAL KQLLEVVLAF GNYMNKGQRG NAYGFKISSL NKIADTKSSI DATA SEQUENCE DKNITLLHYL ITIVENKYPS VLNLNEELRD IPQAAKVNMT ELDKEISTLR DATA SEQUENCE SGLKAVETEL EYQKSQPPQP GDKFVSVVSQ FITVASFSFS DVEDLLAEAK DATA SEQUENCE DLFTKAVKHF GEEAGKIQPD EFFGIFDQFL QAVSEAKQEN ENMRKKKEEE DATA SEQUENCE ER 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.587 176.600 -0.022 0.000 0.988 601 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 601 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 602 S N 1.275 116.952 115.700 -0.037 0.000 3.312 602 S HA -0.158 4.311 4.470 -0.003 0.000 0.423 602 S C -0.478 174.042 174.600 -0.133 0.000 0.840 602 S CA 0.391 58.555 58.200 -0.060 0.000 1.357 602 S CB -1.217 61.965 63.200 -0.030 0.000 0.969 602 S HN 0.275 nan 8.310 nan 0.000 0.641 603 I N 5.141 125.608 120.570 -0.172 0.000 2.466 603 I HA 0.395 4.563 4.170 -0.003 0.000 0.289 603 I C -2.252 173.688 176.117 -0.295 0.000 1.026 603 I CA -2.398 58.702 61.300 -0.333 0.000 1.078 603 I CB 2.355 40.173 38.000 -0.303 0.000 1.249 603 I HN 0.258 nan 8.210 nan 0.000 0.429 604 P HA 0.295 nan 4.420 nan 0.000 0.287 604 P C -1.442 175.756 177.300 -0.170 0.000 1.294 604 P CA -0.478 62.494 63.100 -0.213 0.000 0.776 604 P CB 0.678 32.280 31.700 -0.162 0.000 0.889 605 Q N 3.739 123.488 119.800 -0.086 0.000 2.235 605 Q HA 0.466 4.804 4.340 -0.003 0.000 0.256 605 Q C -1.988 174.011 176.000 -0.001 0.000 0.951 605 Q CA -1.864 53.915 55.803 -0.040 0.000 0.890 605 Q CB -0.177 28.542 28.738 -0.032 0.000 1.279 605 Q HN 0.392 nan 8.270 nan 0.000 0.444 606 P HA -0.015 nan 4.420 nan 0.000 0.266 606 P C -0.264 177.060 177.300 0.039 0.000 1.195 606 P CA -0.024 63.103 63.100 0.045 0.000 0.768 606 P CB 0.983 32.720 31.700 0.061 0.000 0.838 607 T N 0.569 115.148 114.554 0.042 0.000 2.867 607 T HA -0.028 4.320 4.350 -0.003 0.000 0.268 607 T C 0.921 175.656 174.700 0.057 0.000 1.057 607 T CA 1.134 63.257 62.100 0.038 0.000 1.136 607 T CB -0.223 68.665 68.868 0.033 0.000 0.874 607 T HN 0.476 nan 8.240 nan 0.000 0.466 608 N N 0.038 118.788 118.700 0.084 0.000 2.402 608 N HA 0.620 5.358 4.740 -0.003 0.000 0.294 608 N C -0.656 174.948 175.510 0.157 0.000 1.203 608 N CA -0.569 52.563 53.050 0.137 0.000 0.838 608 N CB 1.526 40.106 38.487 0.155 0.000 1.306 608 N HN 0.222 nan 8.380 nan 0.000 0.510 609 A N 0.797 123.760 122.820 0.238 0.000 2.498 609 A HA 0.477 4.796 4.320 -0.003 0.000 0.239 609 A C -0.043 177.612 177.584 0.118 0.000 1.068 609 A CA 0.251 52.397 52.037 0.181 0.000 0.766 609 A CB -0.111 19.037 19.000 0.246 0.000 1.003 609 A HN 0.559 nan 8.150 nan 0.000 0.497 610 L N 1.025 122.290 121.223 0.071 0.000 2.277 610 L HA 0.495 4.834 4.340 -0.003 0.000 0.254 610 L C -0.044 176.839 176.870 0.023 0.000 1.044 610 L CA -1.417 53.460 54.840 0.061 0.000 0.842 610 L CB 1.176 43.273 42.059 0.064 0.000 1.422 610 L HN 0.509 nan 8.230 nan 0.000 0.422 611 K N 0.863 121.286 120.400 0.038 0.000 2.202 611 K HA 0.292 4.610 4.320 -0.003 0.000 0.264 611 K C -0.145 176.425 176.600 -0.050 0.000 1.010 611 K CA -0.193 56.097 56.287 0.004 0.000 0.940 611 K CB 1.212 33.748 32.500 0.060 0.000 0.983 611 K HN 0.728 nan 8.250 nan 0.000 0.475 612 S N 0.856 116.529 115.700 -0.045 0.000 2.632 612 S HA 0.258 4.726 4.470 -0.003 0.000 0.271 612 S C 0.801 175.368 174.600 -0.055 0.000 1.260 612 S CA -0.694 57.470 58.200 -0.061 0.000 1.010 612 S CB 0.585 63.765 63.200 -0.034 0.000 0.965 612 S HN 0.521 nan 8.310 nan 0.000 0.534 613 F N 2.205 121.951 119.950 -0.340 0.000 2.147 613 F HA 0.173 4.698 4.527 -0.003 0.000 0.291 613 F C 1.179 176.827 175.800 -0.255 0.000 1.093 613 F CA 1.058 58.824 58.000 -0.390 0.000 1.263 613 F CB -1.326 37.269 39.000 -0.675 0.000 1.036 613 F HN 0.870 nan 8.300 nan 0.000 0.481 614 N N -0.358 118.240 118.700 -0.170 0.000 2.929 614 N HA -0.173 4.566 4.740 -0.003 0.000 0.246 614 N C -0.614 174.805 175.510 -0.152 0.000 1.111 614 N CA 0.716 53.711 53.050 -0.093 0.000 0.679 614 N CB -1.725 36.777 38.487 0.026 0.000 1.008 614 N HN 0.380 nan 8.380 nan 0.000 0.559 615 W N -0.302 120.613 121.300 -0.642 0.000 1.940 615 W HA 0.797 5.456 4.660 -0.002 0.000 0.516 615 W C -0.192 176.128 176.519 -0.332 0.000 2.058 615 W CA -1.105 55.834 57.345 -0.675 0.000 2.332 615 W CB -0.579 28.282 29.460 -0.998 0.000 1.870 615 W HN 0.068 nan 8.180 nan 0.000 0.766 616 S N 0.604 116.215 115.700 -0.149 0.000 2.745 616 S HA 0.279 4.747 4.470 -0.003 0.000 0.283 616 S C -0.356 173.953 174.600 -0.485 0.000 1.170 616 S CA -0.846 57.219 58.200 -0.226 0.000 1.119 616 S CB 0.523 63.651 63.200 -0.121 0.000 1.035 616 S HN 0.257 nan 8.310 nan 0.000 0.483 617 K N 1.519 121.518 120.400 -0.668 0.000 2.380 617 K HA 0.223 4.542 4.320 -0.003 0.000 0.267 617 K C -0.614 175.708 176.600 -0.462 0.000 0.990 617 K CA -0.352 55.471 56.287 -0.772 0.000 0.946 617 K CB 0.349 32.442 32.500 -0.678 0.000 0.937 617 K HN 0.267 nan 8.250 nan 0.000 0.491 618 L N 3.911 124.850 121.223 -0.474 0.000 2.295 618 L HA 0.322 4.660 4.340 -0.003 0.000 0.285 618 L C -2.222 174.499 176.870 -0.248 0.000 1.035 618 L CA -2.010 52.644 54.840 -0.309 0.000 0.806 618 L CB 0.990 42.859 42.059 -0.317 0.000 1.214 618 L HN 0.454 nan 8.230 nan 0.000 0.426 619 P HA 0.084 nan 4.420 nan 0.000 0.266 619 P C 0.368 177.607 177.300 -0.101 0.000 1.195 619 P CA -0.115 62.914 63.100 -0.119 0.000 0.768 619 P CB 0.542 32.192 31.700 -0.083 0.000 0.838 620 E N 1.751 121.899 120.200 -0.087 0.000 2.171 620 E HA -0.240 4.108 4.350 -0.003 0.000 0.197 620 E C 1.437 178.016 176.600 -0.035 0.000 0.997 620 E CA 1.180 57.543 56.400 -0.063 0.000 0.810 620 E CB -0.157 29.514 29.700 -0.049 0.000 0.738 620 E HN 0.546 nan 8.360 nan 0.000 0.467 621 N N 1.724 120.404 118.700 -0.033 0.000 2.039 621 N HA -0.173 4.566 4.740 -0.003 0.000 0.193 621 N C 1.215 176.719 175.510 -0.010 0.000 1.044 621 N CA 1.109 54.148 53.050 -0.019 0.000 0.847 621 N CB -0.549 37.925 38.487 -0.020 0.000 1.030 621 N HN 0.007 nan 8.380 nan 0.000 0.422 622 K N 0.494 120.884 120.400 -0.016 0.000 2.665 622 K HA 0.103 4.421 4.320 -0.003 0.000 0.196 622 K C 1.110 177.724 176.600 0.023 0.000 1.021 622 K CA -0.007 56.280 56.287 -0.001 0.000 1.066 622 K CB -0.337 32.157 32.500 -0.011 0.000 0.849 622 K HN 0.124 nan 8.250 nan 0.000 0.500 623 L N 0.072 121.309 121.223 0.024 0.000 2.554 623 L HA 0.108 4.447 4.340 -0.003 0.000 0.225 623 L C 0.404 177.324 176.870 0.084 0.000 1.104 623 L CA 0.345 55.226 54.840 0.069 0.000 0.866 623 L CB 0.167 42.246 42.059 0.033 0.000 1.047 623 L HN 0.078 nan 8.230 nan 0.000 0.468 624 E N 0.517 120.746 120.200 0.048 0.000 2.392 624 E HA 0.200 4.548 4.350 -0.003 0.000 0.264 624 E C 0.772 177.395 176.600 0.039 0.000 1.024 624 E CA 0.501 56.925 56.400 0.039 0.000 0.903 624 E CB 0.563 30.277 29.700 0.023 0.000 0.963 624 E HN 0.306 nan 8.360 nan 0.000 0.432 625 G N 3.563 112.381 108.800 0.030 0.000 2.366 625 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.299 625 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.299 625 G C 0.263 175.169 174.900 0.010 0.000 1.020 625 G CA 1.117 46.226 45.100 0.015 0.000 1.026 625 G HN 0.765 nan 8.290 nan 0.000 0.512 626 T N -5.061 109.503 114.554 0.017 0.000 2.838 626 T HA 0.689 5.037 4.350 -0.003 0.000 0.292 626 T C 1.528 176.168 174.700 -0.100 0.000 1.113 626 T CA 0.252 62.341 62.100 -0.019 0.000 1.008 626 T CB 1.550 70.456 68.868 0.063 0.000 1.259 626 T HN 1.132 nan 8.240 nan 0.000 0.520 627 V N -1.764 117.987 119.914 -0.271 0.000 2.278 627 V HA -0.185 3.933 4.120 -0.003 0.000 0.251 627 V C 2.177 178.053 176.094 -0.364 0.000 1.062 627 V CA 1.854 63.913 62.300 -0.402 0.000 1.038 627 V CB -1.867 29.562 31.823 -0.657 0.000 0.646 627 V HN 0.943 nan 8.190 nan 0.000 0.447 628 W N 0.740 122.037 121.300 -0.005 0.000 2.361 628 W HA -0.165 4.493 4.660 -0.003 0.000 0.270 628 W C 2.545 179.064 176.519 0.000 0.000 1.210 628 W CA 1.316 58.658 57.345 -0.004 0.000 1.174 628 W CB -1.146 28.302 29.460 -0.019 0.000 1.131 628 W HN 0.158 nan 8.180 nan 0.000 0.575 629 T N 0.052 114.680 114.554 0.124 0.000 3.035 629 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 629 T C 1.051 175.782 174.700 0.052 0.000 1.109 629 T CA 1.196 63.345 62.100 0.081 0.000 1.119 629 T CB -0.130 68.763 68.868 0.042 0.000 0.900 629 T HN 0.309 nan 8.240 nan 0.000 0.503 630 E N -0.161 120.051 120.200 0.020 0.000 2.538 630 E HA 0.272 4.620 4.350 -0.003 0.000 0.207 630 E C -0.332 176.284 176.600 0.027 0.000 1.002 630 E CA -0.078 56.326 56.400 0.007 0.000 0.952 630 E CB 0.729 30.408 29.700 -0.034 0.000 1.031 630 E HN 0.422 nan 8.360 nan 0.000 0.476 631 I N 1.210 121.830 120.570 0.083 0.000 2.433 631 I HA 0.250 4.419 4.170 -0.003 0.000 0.292 631 I C -0.802 175.423 176.117 0.180 0.000 1.001 631 I CA -0.796 60.584 61.300 0.134 0.000 1.119 631 I CB 1.682 39.800 38.000 0.197 0.000 1.289 631 I HN -0.191 nan 8.210 nan 0.000 0.438 632 D N 4.832 125.318 120.400 0.145 0.000 2.473 632 D HA 0.132 4.771 4.640 -0.003 0.000 0.253 632 D C 0.650 177.045 176.300 0.159 0.000 1.233 632 D CA -0.438 53.649 54.000 0.146 0.000 0.908 632 D CB 1.093 41.959 40.800 0.110 0.000 1.170 632 D HN 0.534 nan 8.370 nan 0.000 0.558 633 D N 1.554 122.074 120.400 0.200 0.000 2.311 633 D HA -0.169 4.469 4.640 -0.003 0.000 0.212 633 D C 1.086 177.584 176.300 0.331 0.000 0.972 633 D CA 0.750 54.888 54.000 0.229 0.000 0.887 633 D CB -0.185 40.808 40.800 0.322 0.000 0.915 633 D HN 0.333 nan 8.370 nan 0.000 0.497 634 T N 1.080 115.809 114.554 0.291 0.000 2.746 634 T HA -0.129 4.220 4.350 -0.003 0.000 0.267 634 T C 1.846 176.690 174.700 0.240 0.000 1.039 634 T CA 1.167 63.448 62.100 0.302 0.000 1.142 634 T CB -0.071 68.893 68.868 0.161 0.000 0.866 634 T HN 0.292 nan 8.240 nan 0.000 0.444 635 K N 0.717 121.205 120.400 0.148 0.000 2.152 635 K HA -0.057 4.261 4.320 -0.003 0.000 0.206 635 K C 2.262 178.902 176.600 0.067 0.000 1.048 635 K CA 0.961 57.305 56.287 0.095 0.000 0.933 635 K CB -0.423 32.116 32.500 0.066 0.000 0.721 635 K HN 0.208 nan 8.250 nan 0.000 0.447 636 V N 0.615 120.544 119.914 0.024 0.000 2.453 636 V HA -0.172 3.947 4.120 -0.003 0.000 0.247 636 V C 1.787 177.794 176.094 -0.145 0.000 1.048 636 V CA 1.488 63.726 62.300 -0.103 0.000 1.049 636 V CB -0.521 31.163 31.823 -0.232 0.000 0.672 636 V HN 0.165 nan 8.190 nan 0.000 0.457 637 F N 0.313 120.286 119.950 0.039 0.000 2.365 637 F HA -0.061 4.465 4.527 -0.003 0.000 0.300 637 F C 2.146 177.962 175.800 0.027 0.000 1.090 637 F CA 1.157 59.177 58.000 0.032 0.000 1.408 637 F CB -0.295 38.725 39.000 0.033 0.000 1.060 637 F HN 0.025 nan 8.300 nan 0.000 0.534 638 K N 0.029 120.531 120.400 0.170 0.000 2.551 638 K HA 0.104 4.422 4.320 -0.003 0.000 0.192 638 K C 1.048 177.686 176.600 0.063 0.000 1.027 638 K CA 0.531 56.883 56.287 0.107 0.000 1.059 638 K CB 0.057 32.609 32.500 0.086 0.000 0.831 638 K HN 0.381 nan 8.250 nan 0.000 0.508 639 I N -0.599 119.996 120.570 0.043 0.000 4.916 639 I HA 0.034 4.203 4.170 -0.003 0.000 0.335 639 I C 0.187 176.308 176.117 0.006 0.000 1.274 639 I CA -0.192 61.119 61.300 0.017 0.000 1.365 639 I CB 0.670 38.671 38.000 0.001 0.000 1.395 639 I HN -0.071 nan 8.210 nan 0.000 0.485 640 L N 2.522 123.741 121.223 -0.007 0.000 2.439 640 L HA 0.054 4.392 4.340 -0.003 0.000 0.269 640 L C 0.482 177.368 176.870 0.027 0.000 1.179 640 L CA 0.320 55.151 54.840 -0.015 0.000 0.828 640 L CB 0.352 42.367 42.059 -0.073 0.000 1.106 640 L HN 0.122 nan 8.230 nan 0.000 0.467 641 D N 3.574 123.988 120.400 0.022 0.000 2.741 641 D HA 0.092 4.730 4.640 -0.003 0.000 0.233 641 D C 1.369 177.697 176.300 0.047 0.000 1.160 641 D CA -0.138 53.882 54.000 0.033 0.000 1.003 641 D CB 0.419 41.232 40.800 0.022 0.000 1.064 641 D HN 0.484 nan 8.370 nan 0.000 0.503 642 L N 1.003 122.268 121.223 0.070 0.000 2.064 642 L HA -0.265 4.074 4.340 -0.003 0.000 0.216 642 L C 2.119 179.033 176.870 0.074 0.000 1.077 642 L CA 1.330 56.224 54.840 0.090 0.000 0.766 642 L CB -0.260 41.874 42.059 0.125 0.000 0.890 642 L HN 0.234 nan 8.230 nan 0.000 0.435 643 E N -0.185 120.050 120.200 0.058 0.000 2.153 643 E HA -0.224 4.125 4.350 -0.003 0.000 0.194 643 E C 1.712 178.337 176.600 0.041 0.000 0.988 643 E CA 1.148 57.576 56.400 0.047 0.000 0.811 643 E CB -0.193 29.529 29.700 0.035 0.000 0.746 643 E HN 0.393 nan 8.360 nan 0.000 0.466 644 D N -0.375 120.047 120.400 0.036 0.000 2.084 644 D HA -0.151 4.488 4.640 -0.003 0.000 0.194 644 D C 1.968 178.293 176.300 0.042 0.000 0.990 644 D CA 0.711 54.727 54.000 0.026 0.000 0.826 644 D CB -0.256 40.556 40.800 0.020 0.000 0.971 644 D HN 0.175 nan 8.370 nan 0.000 0.453 645 L N 1.178 122.443 121.223 0.071 0.000 1.978 645 L HA -0.213 4.125 4.340 -0.003 0.000 0.218 645 L C 2.247 179.207 176.870 0.150 0.000 1.075 645 L CA 2.095 57.013 54.840 0.130 0.000 0.767 645 L CB -0.681 41.445 42.059 0.112 0.000 0.890 645 L HN 0.100 nan 8.230 nan 0.000 0.434 646 E N -0.444 119.823 120.200 0.110 0.000 2.033 646 E HA -0.323 4.026 4.350 -0.003 0.000 0.199 646 E C 2.169 178.820 176.600 0.085 0.000 1.011 646 E CA 1.844 58.309 56.400 0.108 0.000 0.815 646 E CB -0.411 29.341 29.700 0.087 0.000 0.755 646 E HN 0.625 nan 8.360 nan 0.000 0.451 647 R N 0.689 121.217 120.500 0.046 0.000 2.105 647 R HA -0.117 4.221 4.340 -0.003 0.000 0.239 647 R C 2.091 178.366 176.300 -0.042 0.000 1.135 647 R CA 1.892 57.998 56.100 0.011 0.000 0.967 647 R CB -0.837 29.462 30.300 -0.003 0.000 0.861 647 R HN 0.010 nan 8.270 nan 0.000 0.442 648 T N 0.248 114.753 114.554 -0.082 0.000 2.821 648 T HA -0.022 4.326 4.350 -0.003 0.000 0.267 648 T C 0.290 174.695 174.700 -0.492 0.000 1.046 648 T CA 1.120 63.039 62.100 -0.301 0.000 1.139 648 T CB -0.061 68.582 68.868 -0.376 0.000 0.871 648 T HN 0.211 nan 8.240 nan 0.000 0.454 649 F N 1.587 121.527 119.950 -0.016 0.000 2.627 649 F HA 0.453 4.979 4.527 -0.003 0.000 0.329 649 F C 0.597 176.391 175.800 -0.010 0.000 1.378 649 F CA -0.740 57.245 58.000 -0.024 0.000 1.134 649 F CB 0.597 39.570 39.000 -0.045 0.000 1.229 649 F HN -0.054 nan 8.300 nan 0.000 0.537 650 S N 0.394 116.162 115.700 0.114 0.000 2.601 650 S HA 0.547 5.015 4.470 -0.003 0.000 0.271 650 S C 1.412 176.039 174.600 0.046 0.000 1.305 650 S CA 0.101 58.368 58.200 0.112 0.000 1.022 650 S CB 1.332 64.617 63.200 0.142 0.000 0.940 650 S HN 0.517 nan 8.310 nan 0.000 0.525 651 A N 3.585 126.379 122.820 -0.042 0.000 1.969 651 A HA 0.117 4.436 4.320 -0.003 0.000 0.218 651 A C 0.109 177.446 177.584 -0.411 0.000 1.169 651 A CA 1.009 52.879 52.037 -0.278 0.000 0.635 651 A CB -0.567 18.153 19.000 -0.467 0.000 0.810 651 A HN 0.816 nan 8.150 nan 0.000 0.445 652 Y N 0.394 120.680 120.300 -0.023 0.000 2.313 652 Y HA 0.498 5.046 4.550 -0.003 0.000 0.332 652 Y C 0.545 176.426 175.900 -0.032 0.000 1.071 652 Y CA -0.497 57.578 58.100 -0.042 0.000 1.169 652 Y CB 0.781 39.221 38.460 -0.034 0.000 1.192 652 Y HN 0.525 nan 8.280 nan 0.000 0.487 653 Q N 1.223 121.070 119.800 0.079 0.000 2.590 653 Q HA 0.585 4.924 4.340 -0.003 0.000 0.295 653 Q C -1.342 174.670 176.000 0.020 0.000 0.973 653 Q CA -1.451 54.372 55.803 0.034 0.000 0.768 653 Q CB 1.584 30.322 28.738 -0.001 0.000 1.479 653 Q HN 0.633 nan 8.270 nan 0.000 0.419 654 R N 0.959 121.461 120.500 0.003 0.000 2.590 654 R HA 0.078 4.416 4.340 -0.003 0.000 0.274 654 R C -0.403 175.891 176.300 -0.010 0.000 1.061 654 R CA -0.002 56.096 56.100 -0.004 0.000 1.081 654 R CB 0.296 30.590 30.300 -0.011 0.000 0.984 654 R HN 0.493 nan 8.270 nan 0.000 0.448 655 Q N 2.341 122.135 119.800 -0.010 0.000 2.339 655 Q HA -0.147 4.191 4.340 -0.003 0.000 0.308 655 Q C -0.514 175.476 176.000 -0.017 0.000 1.097 655 Q CA 0.935 56.730 55.803 -0.015 0.000 1.007 655 Q CB 0.237 28.967 28.738 -0.014 0.000 1.051 655 Q HN 0.336 nan 8.270 nan 0.000 0.381 656 Q N 2.702 122.489 119.800 -0.021 0.000 2.347 656 Q HA 0.220 4.558 4.340 -0.003 0.000 0.262 656 Q C -0.907 175.079 176.000 -0.023 0.000 0.980 656 Q CA -0.467 55.323 55.803 -0.022 0.000 0.867 656 Q CB 1.305 30.029 28.738 -0.024 0.000 1.242 656 Q HN 0.519 nan 8.270 nan 0.000 0.453 682 V N 4.794 124.697 119.914 -0.018 0.000 2.555 682 V HA 0.292 4.410 4.120 -0.003 0.000 0.283 682 V C -0.618 175.471 176.094 -0.009 0.000 1.020 682 V CA -0.853 61.437 62.300 -0.015 0.000 0.883 682 V CB 1.337 33.152 31.823 -0.014 0.000 1.030 682 V HN 0.783 nan 8.190 nan 0.000 0.448 683 K N 2.681 123.080 120.400 -0.003 0.000 2.168 683 K HA 0.844 5.162 4.320 -0.003 0.000 0.239 683 K C -0.568 176.052 176.600 0.033 0.000 0.999 683 K CA -0.861 55.440 56.287 0.022 0.000 0.900 683 K CB 2.507 35.032 32.500 0.041 0.000 1.111 683 K HN 0.534 nan 8.250 nan 0.000 0.452 684 E N 1.347 121.571 120.200 0.041 0.000 2.227 684 E HA 0.278 4.627 4.350 -0.003 0.000 0.268 684 E C -1.498 175.093 176.600 -0.014 0.000 0.907 684 E CA -0.904 55.499 56.400 0.006 0.000 0.786 684 E CB 1.646 31.336 29.700 -0.018 0.000 1.191 684 E HN 0.534 nan 8.360 nan 0.000 0.411 685 L N 3.267 124.432 121.223 -0.097 0.000 2.272 685 L HA 0.438 4.776 4.340 -0.003 0.000 0.289 685 L C -1.060 175.662 176.870 -0.247 0.000 1.032 685 L CA -0.200 54.473 54.840 -0.279 0.000 0.810 685 L CB 1.421 43.242 42.059 -0.397 0.000 1.205 685 L HN 0.467 nan 8.230 nan 0.000 0.422 686 S N 3.364 118.911 115.700 -0.255 0.000 2.736 686 S HA 0.430 4.899 4.470 -0.003 0.000 0.285 686 S C 0.023 174.538 174.600 -0.141 0.000 1.163 686 S CA -0.618 57.488 58.200 -0.157 0.000 1.025 686 S CB 1.641 64.786 63.200 -0.092 0.000 1.030 686 S HN 0.427 nan 8.310 nan 0.000 0.486 687 V N 4.868 124.720 119.914 -0.103 0.000 3.151 687 V HA 0.365 4.483 4.120 -0.003 0.000 0.241 687 V C 0.777 176.859 176.094 -0.019 0.000 1.173 687 V CA 0.056 62.322 62.300 -0.055 0.000 1.154 687 V CB -0.245 31.565 31.823 -0.021 0.000 0.898 687 V HN 0.755 nan 8.190 nan 0.000 0.473 688 I N 2.895 123.459 120.570 -0.009 0.000 2.815 688 I HA -0.022 4.146 4.170 -0.003 0.000 0.291 688 I C 0.710 176.826 176.117 -0.002 0.000 1.209 688 I CA -0.062 61.241 61.300 0.005 0.000 1.431 688 I CB 0.057 38.065 38.000 0.014 0.000 1.351 688 I HN 0.459 nan 8.210 nan 0.000 0.585 689 D N 5.115 125.519 120.400 0.006 0.000 2.423 689 D HA -0.033 4.606 4.640 -0.003 0.000 0.238 689 D C 1.194 177.494 176.300 0.000 0.000 1.142 689 D CA 0.276 54.282 54.000 0.010 0.000 0.884 689 D CB 0.614 41.430 40.800 0.026 0.000 1.199 689 D HN 0.705 nan 8.370 nan 0.000 0.438 690 G N 2.056 110.858 108.800 0.004 0.000 2.513 690 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.219 690 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.219 690 G C 1.569 176.457 174.900 -0.020 0.000 1.160 690 G CA 1.055 46.151 45.100 -0.006 0.000 0.767 690 G HN 0.634 nan 8.290 nan 0.000 0.571 691 R N 0.113 120.608 120.500 -0.008 0.000 2.103 691 R HA -0.079 4.259 4.340 -0.003 0.000 0.234 691 R C 2.906 179.176 176.300 -0.050 0.000 1.132 691 R CA 1.735 57.825 56.100 -0.016 0.000 0.925 691 R CB -0.293 30.013 30.300 0.009 0.000 0.842 691 R HN 0.304 nan 8.270 nan 0.000 0.430 692 R N -0.252 120.224 120.500 -0.040 0.000 2.083 692 R HA -0.150 4.188 4.340 -0.003 0.000 0.237 692 R C 2.372 178.591 176.300 -0.136 0.000 1.137 692 R CA 1.485 57.537 56.100 -0.080 0.000 0.951 692 R CB -0.555 29.733 30.300 -0.019 0.000 0.851 692 R HN 0.327 nan 8.270 nan 0.000 0.434 693 A N 1.165 123.936 122.820 -0.082 0.000 1.948 693 A HA -0.308 4.010 4.320 -0.003 0.000 0.220 693 A C 2.142 179.652 177.584 -0.122 0.000 1.177 693 A CA 1.757 53.744 52.037 -0.083 0.000 0.636 693 A CB -0.603 18.367 19.000 -0.049 0.000 0.815 693 A HN 0.443 nan 8.150 nan 0.000 0.449 694 Q N -0.100 119.631 119.800 -0.116 0.000 1.975 694 Q HA -0.236 4.103 4.340 -0.003 0.000 0.205 694 Q C 1.988 177.877 176.000 -0.186 0.000 0.990 694 Q CA 2.051 57.783 55.803 -0.119 0.000 0.845 694 Q CB -0.331 28.355 28.738 -0.087 0.000 0.913 694 Q HN 0.844 nan 8.270 nan 0.000 0.420 695 N N -0.507 118.037 118.700 -0.259 0.000 2.069 695 N HA -0.249 4.489 4.740 -0.003 0.000 0.196 695 N C 2.015 177.192 175.510 -0.554 0.000 1.024 695 N CA 1.369 54.158 53.050 -0.436 0.000 0.869 695 N CB -0.313 37.756 38.487 -0.696 0.000 1.035 695 N HN 0.324 nan 8.380 nan 0.000 0.434 696 C N 1.176 120.159 119.300 -0.528 0.000 2.436 696 C HA -0.064 4.395 4.460 -0.003 0.000 0.277 696 C C 2.520 177.326 174.990 -0.307 0.000 1.241 696 C CA 0.384 59.147 59.018 -0.425 0.000 1.721 696 C CB -1.287 26.293 27.740 -0.266 0.000 2.043 696 C HN 0.485 nan 8.230 nan 0.000 0.472 697 N N 1.032 119.599 118.700 -0.222 0.000 2.061 697 N HA -0.125 4.613 4.740 -0.003 0.000 0.193 697 N C 1.561 176.985 175.510 -0.142 0.000 1.030 697 N CA 1.578 54.532 53.050 -0.160 0.000 0.856 697 N CB -0.529 37.890 38.487 -0.113 0.000 1.023 697 N HN 0.527 nan 8.380 nan 0.000 0.424 698 I N 0.943 121.429 120.570 -0.140 0.000 2.091 698 I HA -0.300 3.869 4.170 -0.003 0.000 0.239 698 I C 2.453 178.521 176.117 -0.082 0.000 1.061 698 I CA 1.018 62.261 61.300 -0.096 0.000 1.317 698 I CB -0.412 37.536 38.000 -0.087 0.000 1.031 698 I HN 0.097 nan 8.210 nan 0.000 0.401 699 L N 1.032 122.197 121.223 -0.097 0.000 2.012 699 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 699 L C 2.314 179.126 176.870 -0.095 0.000 1.073 699 L CA 1.886 56.700 54.840 -0.043 0.000 0.748 699 L CB -0.694 41.387 42.059 0.038 0.000 0.891 699 L HN 0.159 nan 8.230 nan 0.000 0.431 700 L N -0.282 120.827 121.223 -0.190 0.000 2.187 700 L HA -0.209 4.130 4.340 -0.003 0.000 0.213 700 L C 2.750 179.560 176.870 -0.100 0.000 1.100 700 L CA 1.417 56.139 54.840 -0.198 0.000 0.765 700 L CB -1.008 40.884 42.059 -0.277 0.000 0.904 700 L HN 0.627 nan 8.230 nan 0.000 0.437 701 S N 1.130 116.782 115.700 -0.081 0.000 2.348 701 S HA -0.235 4.233 4.470 -0.003 0.000 0.221 701 S C 2.052 176.635 174.600 -0.029 0.000 1.033 701 S CA 1.241 59.412 58.200 -0.048 0.000 1.010 701 S CB -0.394 62.780 63.200 -0.043 0.000 0.891 701 S HN 0.528 nan 8.310 nan 0.000 0.442 702 R N 0.922 121.408 120.500 -0.023 0.000 2.115 702 R HA 0.230 4.568 4.340 -0.003 0.000 0.226 702 R C 2.461 178.761 176.300 0.000 0.000 1.100 702 R CA 0.953 57.049 56.100 -0.006 0.000 0.980 702 R CB -0.811 29.491 30.300 0.003 0.000 0.875 702 R HN 0.354 nan 8.270 nan 0.000 0.445 703 L N 1.291 122.510 121.223 -0.007 0.000 1.994 703 L HA -0.106 4.233 4.340 -0.003 0.000 0.208 703 L C 0.365 177.243 176.870 0.013 0.000 1.071 703 L CA 1.422 56.267 54.840 0.008 0.000 0.745 703 L CB -0.307 41.754 42.059 0.002 0.000 0.892 703 L HN 0.247 nan 8.230 nan 0.000 0.431 704 K N 0.388 120.789 120.400 0.002 0.000 3.372 704 K HA -0.155 4.163 4.320 -0.003 0.000 0.272 704 K C -1.339 175.275 176.600 0.024 0.000 1.037 704 K CA 0.180 56.472 56.287 0.009 0.000 0.777 704 K CB -1.495 31.011 32.500 0.010 0.000 1.347 704 K HN 0.212 nan 8.250 nan 0.000 0.460 705 L N -0.161 121.082 121.223 0.034 0.000 2.513 705 L HA 0.361 4.699 4.340 -0.003 0.000 0.261 705 L C 0.476 177.387 176.870 0.069 0.000 0.945 705 L CA -1.093 53.779 54.840 0.054 0.000 0.848 705 L CB 2.032 44.134 42.059 0.071 0.000 1.334 705 L HN 0.230 nan 8.230 nan 0.000 0.407 706 S N 0.205 115.946 115.700 0.067 0.000 2.572 706 S HA 0.161 4.630 4.470 -0.003 0.000 0.279 706 S C 0.804 175.471 174.600 0.112 0.000 1.341 706 S CA -0.549 57.698 58.200 0.077 0.000 1.043 706 S CB 0.731 63.968 63.200 0.060 0.000 0.887 706 S HN 0.684 nan 8.310 nan 0.000 0.516 707 N N 2.144 120.926 118.700 0.136 0.000 2.192 707 N HA -0.152 4.587 4.740 -0.003 0.000 0.188 707 N C 1.022 176.595 175.510 0.104 0.000 1.013 707 N CA 1.514 54.661 53.050 0.162 0.000 0.863 707 N CB -0.559 38.020 38.487 0.155 0.000 0.990 707 N HN 0.703 nan 8.380 nan 0.000 0.430 708 D N 1.251 121.701 120.400 0.083 0.000 2.117 708 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 708 D C 1.642 177.981 176.300 0.066 0.000 0.987 708 D CA 0.954 54.992 54.000 0.064 0.000 0.829 708 D CB 0.034 40.867 40.800 0.054 0.000 0.961 708 D HN 0.488 nan 8.370 nan 0.000 0.460 709 E N 0.659 120.902 120.200 0.072 0.000 2.017 709 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 709 E C 2.495 179.145 176.600 0.084 0.000 0.997 709 E CA 0.545 56.987 56.400 0.070 0.000 0.804 709 E CB -0.084 29.656 29.700 0.067 0.000 0.757 709 E HN 0.282 nan 8.360 nan 0.000 0.448 710 I N 1.525 122.162 120.570 0.112 0.000 2.151 710 I HA -0.336 3.832 4.170 -0.003 0.000 0.243 710 I C 2.696 178.888 176.117 0.125 0.000 1.080 710 I CA 1.325 62.709 61.300 0.140 0.000 1.339 710 I CB -0.419 37.711 38.000 0.216 0.000 1.039 710 I HN 0.088 nan 8.210 nan 0.000 0.409 711 K N 1.894 122.357 120.400 0.104 0.000 2.044 711 K HA -0.265 4.054 4.320 -0.003 0.000 0.210 711 K C 2.419 179.065 176.600 0.077 0.000 1.049 711 K CA 2.187 58.524 56.287 0.084 0.000 0.927 711 K CB -0.231 32.298 32.500 0.049 0.000 0.713 711 K HN 0.361 nan 8.250 nan 0.000 0.443 712 R N 0.332 120.871 120.500 0.066 0.000 2.081 712 R HA -0.091 4.248 4.340 -0.003 0.000 0.235 712 R C 2.185 178.520 176.300 0.059 0.000 1.131 712 R CA 1.336 57.469 56.100 0.056 0.000 0.960 712 R CB -0.692 29.637 30.300 0.048 0.000 0.856 712 R HN 0.210 nan 8.270 nan 0.000 0.436 713 A N 3.040 125.900 122.820 0.066 0.000 1.849 713 A HA -0.174 4.145 4.320 -0.003 0.000 0.217 713 A C 2.370 179.991 177.584 0.061 0.000 1.202 713 A CA 1.829 53.904 52.037 0.062 0.000 0.629 713 A CB -0.795 18.248 19.000 0.071 0.000 0.834 713 A HN 0.626 nan 8.150 nan 0.000 0.447 714 I N -2.734 117.880 120.570 0.073 0.000 3.334 714 I HA 0.013 4.181 4.170 -0.003 0.000 0.282 714 I C 1.479 177.637 176.117 0.069 0.000 1.313 714 I CA 0.937 62.273 61.300 0.059 0.000 1.396 714 I CB -0.091 37.932 38.000 0.037 0.000 1.054 714 I HN 0.238 nan 8.210 nan 0.000 0.495 715 L N 0.404 121.670 121.223 0.072 0.000 2.354 715 L HA 0.099 4.438 4.340 -0.003 0.000 0.212 715 L C 1.603 178.520 176.870 0.079 0.000 1.091 715 L CA 0.639 55.524 54.840 0.074 0.000 0.828 715 L CB -0.054 42.040 42.059 0.059 0.000 0.973 715 L HN 0.233 nan 8.230 nan 0.000 0.461 716 T N -0.598 113.993 114.554 0.062 0.000 3.145 716 T HA 0.114 4.462 4.350 -0.003 0.000 0.255 716 T C 0.783 175.503 174.700 0.033 0.000 1.039 716 T CA -0.254 61.873 62.100 0.046 0.000 0.928 716 T CB 0.300 69.189 68.868 0.035 0.000 1.029 716 T HN 0.090 nan 8.240 nan 0.000 0.554 717 M N 2.478 122.106 119.600 0.046 0.000 2.333 717 M HA -0.203 4.275 4.480 -0.003 0.000 0.199 717 M C 0.048 176.346 176.300 -0.004 0.000 0.376 717 M CA 0.373 55.681 55.300 0.014 0.000 0.440 717 M CB -2.105 30.476 32.600 -0.033 0.000 1.506 717 M HN 0.436 nan 8.290 nan 0.000 0.889 718 D N -0.483 119.928 120.400 0.018 0.000 2.927 718 D HA -0.220 4.419 4.640 -0.003 0.000 0.236 718 D C 0.901 177.208 176.300 0.011 0.000 1.163 718 D CA 1.190 55.202 54.000 0.020 0.000 0.801 718 D CB -0.252 40.561 40.800 0.022 0.000 0.975 718 D HN 0.801 nan 8.370 nan 0.000 0.413 719 E N 0.466 120.674 120.200 0.013 0.000 2.106 719 E HA -0.250 4.099 4.350 -0.003 0.000 0.192 719 E C 1.314 177.922 176.600 0.014 0.000 0.984 719 E CA 0.847 57.253 56.400 0.009 0.000 0.806 719 E CB -0.003 29.703 29.700 0.011 0.000 0.750 719 E HN 0.531 nan 8.360 nan 0.000 0.458 720 Q N 0.577 120.388 119.800 0.020 0.000 2.436 720 Q HA -0.094 4.244 4.340 -0.003 0.000 0.209 720 Q C 0.107 176.121 176.000 0.022 0.000 0.965 720 Q CA 1.164 56.980 55.803 0.021 0.000 0.910 720 Q CB -0.165 28.589 28.738 0.026 0.000 0.980 720 Q HN 0.387 nan 8.270 nan 0.000 0.491 721 E N 0.430 120.643 120.200 0.022 0.000 2.442 721 E HA -0.174 4.175 4.350 -0.003 0.000 0.256 721 E C -0.505 176.113 176.600 0.030 0.000 1.095 721 E CA 0.826 57.241 56.400 0.024 0.000 0.747 721 E CB -1.372 28.341 29.700 0.021 0.000 1.310 721 E HN 0.271 nan 8.360 nan 0.000 0.396 722 D N -0.332 120.090 120.400 0.035 0.000 2.366 722 D HA 0.094 4.732 4.640 -0.003 0.000 0.205 722 D C 0.580 176.908 176.300 0.047 0.000 1.022 722 D CA 0.219 54.243 54.000 0.040 0.000 0.868 722 D CB 0.244 41.071 40.800 0.044 0.000 0.953 722 D HN 0.311 nan 8.370 nan 0.000 0.514 723 L N 2.823 124.076 121.223 0.050 0.000 2.287 723 L HA 0.311 4.650 4.340 -0.003 0.000 0.280 723 L C -2.379 174.526 176.870 0.058 0.000 1.055 723 L CA -1.697 53.177 54.840 0.058 0.000 0.863 723 L CB 1.382 43.479 42.059 0.063 0.000 1.245 723 L HN -0.354 nan 8.230 nan 0.000 0.432 724 P HA 0.096 nan 4.420 nan 0.000 0.272 724 P C 0.331 177.679 177.300 0.081 0.000 1.223 724 P CA -0.302 62.834 63.100 0.060 0.000 0.784 724 P CB 0.848 32.577 31.700 0.049 0.000 0.923 725 K N 1.678 122.138 120.400 0.100 0.000 2.034 725 K HA -0.228 4.091 4.320 -0.003 0.000 0.214 725 K C 1.470 178.160 176.600 0.150 0.000 1.051 725 K CA 2.172 58.557 56.287 0.164 0.000 0.931 725 K CB -0.576 32.014 32.500 0.150 0.000 0.715 725 K HN 0.660 nan 8.250 nan 0.000 0.446 726 D N 0.388 120.843 120.400 0.092 0.000 2.263 726 D HA -0.180 4.458 4.640 -0.003 0.000 0.208 726 D C 1.735 178.039 176.300 0.008 0.000 0.971 726 D CA 1.060 55.091 54.000 0.051 0.000 0.867 726 D CB -0.018 40.809 40.800 0.045 0.000 0.929 726 D HN 0.130 nan 8.370 nan 0.000 0.492 727 M N -0.104 119.508 119.600 0.019 0.000 2.287 727 M HA 0.056 4.534 4.480 -0.003 0.000 0.266 727 M C 2.155 178.438 176.300 -0.028 0.000 1.079 727 M CA 0.341 55.647 55.300 0.009 0.000 1.146 727 M CB -0.673 31.949 32.600 0.035 0.000 1.374 727 M HN 0.027 nan 8.290 nan 0.000 0.435 728 L N 0.486 121.689 121.223 -0.033 0.000 2.079 728 L HA -0.185 4.154 4.340 -0.003 0.000 0.210 728 L C 2.410 179.071 176.870 -0.349 0.000 1.081 728 L CA 1.718 56.497 54.840 -0.101 0.000 0.752 728 L CB -0.956 41.112 42.059 0.016 0.000 0.896 728 L HN 0.399 nan 8.230 nan 0.000 0.433 729 E N -1.101 118.823 120.200 -0.459 0.000 2.153 729 E HA -0.238 4.111 4.350 -0.003 0.000 0.194 729 E C 2.078 178.454 176.600 -0.373 0.000 0.988 729 E CA 0.877 56.902 56.400 -0.625 0.000 0.811 729 E CB 0.148 29.616 29.700 -0.386 0.000 0.746 729 E HN 0.446 nan 8.360 nan 0.000 0.466 730 Q N 0.061 119.724 119.800 -0.228 0.000 2.096 730 Q HA -0.084 4.254 4.340 -0.003 0.000 0.197 730 Q C 2.287 178.139 176.000 -0.247 0.000 0.964 730 Q CA 0.492 56.173 55.803 -0.204 0.000 0.838 730 Q CB -0.233 28.490 28.738 -0.027 0.000 0.906 730 Q HN 0.333 nan 8.270 nan 0.000 0.444 731 L N 0.711 121.883 121.223 -0.084 0.000 2.043 731 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 731 L C 2.398 179.238 176.870 -0.051 0.000 1.075 731 L CA 1.446 56.321 54.840 0.059 0.000 0.752 731 L CB -1.317 40.810 42.059 0.113 0.000 0.891 731 L HN 0.264 nan 8.230 nan 0.000 0.432 732 L N -0.651 120.456 121.223 -0.193 0.000 2.129 732 L HA -0.265 4.074 4.340 -0.003 0.000 0.212 732 L C 2.400 179.114 176.870 -0.261 0.000 1.087 732 L CA 1.260 55.973 54.840 -0.210 0.000 0.757 732 L CB -0.310 41.578 42.059 -0.285 0.000 0.896 732 L HN 0.252 nan 8.230 nan 0.000 0.434 733 K N -0.729 119.359 120.400 -0.520 0.000 2.432 733 K HA 0.008 4.327 4.320 -0.003 0.000 0.196 733 K C -0.111 176.109 176.600 -0.634 0.000 1.038 733 K CA 0.526 56.396 56.287 -0.695 0.000 0.986 733 K CB 0.219 32.096 32.500 -1.038 0.000 0.782 733 K HN 0.178 nan 8.250 nan 0.000 0.485 734 F N 1.151 121.154 119.950 0.088 0.000 2.523 734 F HA 0.190 4.716 4.527 -0.003 0.000 0.322 734 F C -0.378 175.539 175.800 0.195 0.000 1.361 734 F CA -1.307 56.772 58.000 0.132 0.000 1.151 734 F CB 0.783 39.869 39.000 0.143 0.000 1.391 734 F HN -0.325 nan 8.300 nan 0.000 0.566 735 V N -0.293 119.771 119.914 0.250 0.000 2.532 735 V HA 0.564 4.682 4.120 -0.003 0.000 0.295 735 V C -2.240 173.923 176.094 0.114 0.000 1.041 735 V CA -2.876 59.560 62.300 0.227 0.000 0.926 735 V CB 1.315 33.272 31.823 0.223 0.000 0.992 735 V HN 0.212 nan 8.190 nan 0.000 0.457 736 P HA 0.077 nan 4.420 nan 0.000 0.252 736 P C 0.020 177.314 177.300 -0.009 0.000 1.183 736 P CA 0.352 63.429 63.100 -0.038 0.000 0.973 736 P CB 0.249 31.847 31.700 -0.169 0.000 0.990 737 E N 2.563 122.775 120.200 0.021 0.000 2.455 737 E HA -0.050 4.299 4.350 -0.003 0.000 0.259 737 E C 1.306 177.904 176.600 -0.003 0.000 1.245 737 E CA -0.072 56.336 56.400 0.013 0.000 1.013 737 E CB 0.718 30.435 29.700 0.027 0.000 0.978 737 E HN 0.377 nan 8.360 nan 0.000 0.479 738 K N 0.597 120.992 120.400 -0.008 0.000 2.057 738 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 738 K C 2.001 178.603 176.600 0.003 0.000 1.050 738 K CA 1.396 57.675 56.287 -0.013 0.000 0.935 738 K CB -0.095 32.393 32.500 -0.019 0.000 0.715 738 K HN 0.481 nan 8.250 nan 0.000 0.439 739 S N 0.925 116.634 115.700 0.015 0.000 2.387 739 S HA -0.197 4.271 4.470 -0.003 0.000 0.230 739 S C 1.357 175.976 174.600 0.033 0.000 1.035 739 S CA 1.681 59.899 58.200 0.031 0.000 1.014 739 S CB -0.427 62.800 63.200 0.045 0.000 0.836 739 S HN 0.290 nan 8.310 nan 0.000 0.466 740 D N 1.963 122.381 120.400 0.031 0.000 2.084 740 D HA 0.054 4.692 4.640 -0.003 0.000 0.196 740 D C 2.025 178.353 176.300 0.046 0.000 0.985 740 D CA 1.262 55.285 54.000 0.039 0.000 0.826 740 D CB -0.523 40.298 40.800 0.036 0.000 0.978 740 D HN 0.462 nan 8.370 nan 0.000 0.456 741 I N 1.466 122.048 120.570 0.020 0.000 2.208 741 I HA -0.241 3.928 4.170 -0.003 0.000 0.245 741 I C 1.743 177.889 176.117 0.048 0.000 1.097 741 I CA 1.162 62.474 61.300 0.020 0.000 1.363 741 I CB -0.247 37.732 38.000 -0.035 0.000 1.051 741 I HN -0.072 nan 8.210 nan 0.000 0.413 742 D N 0.757 121.175 120.400 0.031 0.000 2.144 742 D HA -0.149 4.489 4.640 -0.003 0.000 0.199 742 D C 2.253 178.577 176.300 0.039 0.000 0.984 742 D CA 1.178 55.196 54.000 0.030 0.000 0.834 742 D CB -0.092 40.720 40.800 0.020 0.000 0.955 742 D HN 0.344 nan 8.370 nan 0.000 0.465 743 L N 0.260 121.512 121.223 0.049 0.000 2.179 743 L HA -0.008 4.331 4.340 -0.003 0.000 0.208 743 L C 2.193 179.116 176.870 0.089 0.000 1.096 743 L CA 0.430 55.303 54.840 0.054 0.000 0.779 743 L CB 0.110 42.200 42.059 0.051 0.000 0.922 743 L HN -0.026 nan 8.230 nan 0.000 0.443 744 L N -1.204 120.095 121.223 0.127 0.000 2.446 744 L HA -0.035 4.303 4.340 -0.003 0.000 0.219 744 L C 2.311 179.307 176.870 0.209 0.000 1.116 744 L CA -0.004 54.955 54.840 0.198 0.000 0.844 744 L CB -0.282 41.929 42.059 0.252 0.000 0.970 744 L HN 0.166 nan 8.230 nan 0.000 0.457 745 E N 0.788 121.086 120.200 0.163 0.000 2.077 745 E HA -0.226 4.123 4.350 -0.003 0.000 0.193 745 E C 1.649 178.279 176.600 0.049 0.000 0.989 745 E CA 0.974 57.467 56.400 0.156 0.000 0.800 745 E CB -0.033 29.725 29.700 0.097 0.000 0.746 745 E HN 0.476 nan 8.360 nan 0.000 0.452 746 E N -0.017 120.139 120.200 -0.072 0.000 2.510 746 E HA -0.145 4.203 4.350 -0.003 0.000 0.202 746 E C 0.320 176.708 176.600 -0.353 0.000 1.072 746 E CA 0.356 56.617 56.400 -0.232 0.000 0.883 746 E CB 0.025 29.536 29.700 -0.315 0.000 0.818 746 E HN 0.300 nan 8.360 nan 0.000 0.548 747 H N -1.287 117.853 119.070 0.116 0.000 2.649 747 H HA 0.145 4.699 4.556 -0.003 0.000 0.258 747 H C 1.080 176.443 175.328 0.058 0.000 1.165 747 H CA -0.165 55.988 56.048 0.176 0.000 1.006 747 H CB 0.502 30.262 29.762 -0.004 0.000 1.743 747 H HN 0.013 nan 8.280 nan 0.000 0.609 748 K N 1.001 121.495 120.400 0.157 0.000 2.103 748 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 748 K C 2.195 178.841 176.600 0.077 0.000 1.048 748 K CA 1.514 57.823 56.287 0.037 0.000 0.930 748 K CB 0.129 32.713 32.500 0.140 0.000 0.716 748 K HN 0.432 nan 8.250 nan 0.000 0.444 749 H N 0.448 119.509 119.070 -0.014 0.000 2.387 749 H HA -0.108 4.447 4.556 -0.003 0.000 0.299 749 H C 0.361 175.687 175.328 -0.003 0.000 1.090 749 H CA 1.602 57.652 56.048 0.002 0.000 1.332 749 H CB -0.318 29.457 29.762 0.022 0.000 1.386 749 H HN 0.424 nan 8.280 nan 0.000 0.516 750 E N 1.329 121.159 120.200 -0.617 0.000 3.105 750 E HA 0.218 4.566 4.350 -0.003 0.000 0.219 750 E C 0.797 177.227 176.600 -0.284 0.000 1.064 750 E CA -0.268 55.851 56.400 -0.469 0.000 1.342 750 E CB -0.031 29.311 29.700 -0.597 0.000 1.295 750 E HN 0.307 nan 8.360 nan 0.000 0.438 751 L N 0.646 121.719 121.223 -0.250 0.000 2.131 751 L HA -0.106 4.232 4.340 -0.003 0.000 0.210 751 L C 1.210 177.980 176.870 -0.166 0.000 1.092 751 L CA 1.178 55.852 54.840 -0.278 0.000 0.759 751 L CB -0.932 40.946 42.059 -0.303 0.000 0.903 751 L HN 0.425 nan 8.230 nan 0.000 0.435 752 D N -0.155 120.171 120.400 -0.123 0.000 2.399 752 D HA 0.046 4.685 4.640 -0.003 0.000 0.241 752 D C 0.569 176.819 176.300 -0.084 0.000 1.133 752 D CA -0.528 53.425 54.000 -0.078 0.000 0.890 752 D CB 0.495 41.261 40.800 -0.056 0.000 1.201 752 D HN -0.099 nan 8.370 nan 0.000 0.432 753 R N 0.511 120.976 120.500 -0.058 0.000 2.974 753 R HA -0.183 4.155 4.340 -0.003 0.000 0.258 753 R C -1.409 174.846 176.300 -0.075 0.000 0.892 753 R CA 0.769 56.837 56.100 -0.052 0.000 0.664 753 R CB -1.371 28.905 30.300 -0.040 0.000 1.478 753 R HN 0.710 nan 8.270 nan 0.000 0.498 754 M N 1.539 121.089 119.600 -0.083 0.000 2.271 754 M HA 0.567 5.046 4.480 -0.003 0.000 0.285 754 M C -0.412 175.845 176.300 -0.073 0.000 1.059 754 M CA -0.335 54.897 55.300 -0.115 0.000 0.940 754 M CB 2.005 34.516 32.600 -0.149 0.000 1.636 754 M HN 0.421 nan 8.290 nan 0.000 0.460 755 A N 4.740 127.515 122.820 -0.074 0.000 2.615 755 A HA -0.011 4.307 4.320 -0.003 0.000 0.240 755 A C 0.875 178.447 177.584 -0.019 0.000 1.003 755 A CA 0.788 52.797 52.037 -0.047 0.000 0.778 755 A CB 0.046 19.014 19.000 -0.053 0.000 0.907 755 A HN 1.100 nan 8.150 nan 0.000 0.507 756 K N 2.309 122.702 120.400 -0.012 0.000 2.013 756 K HA -0.320 3.998 4.320 -0.003 0.000 0.225 756 K C 2.389 179.011 176.600 0.038 0.000 1.056 756 K CA 2.085 58.377 56.287 0.008 0.000 0.971 756 K CB -0.496 31.994 32.500 -0.017 0.000 0.731 756 K HN 0.880 nan 8.250 nan 0.000 0.450 757 A N 2.084 124.907 122.820 0.005 0.000 1.881 757 A HA -0.307 4.011 4.320 -0.003 0.000 0.219 757 A C 1.798 179.445 177.584 0.105 0.000 1.215 757 A CA 2.630 54.683 52.037 0.027 0.000 0.648 757 A CB -1.000 17.986 19.000 -0.024 0.000 0.832 757 A HN 0.385 nan 8.150 nan 0.000 0.455 758 D N -1.311 119.122 120.400 0.055 0.000 2.144 758 D HA -0.135 4.503 4.640 -0.003 0.000 0.199 758 D C 2.077 178.442 176.300 0.107 0.000 0.984 758 D CA 1.294 55.332 54.000 0.063 0.000 0.834 758 D CB -0.292 40.506 40.800 -0.003 0.000 0.955 758 D HN 0.484 nan 8.370 nan 0.000 0.465 759 R N -0.516 120.040 120.500 0.094 0.000 2.081 759 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 759 R C 2.104 178.527 176.300 0.206 0.000 1.131 759 R CA 0.767 56.939 56.100 0.120 0.000 0.960 759 R CB -0.450 29.895 30.300 0.076 0.000 0.856 759 R HN 0.195 nan 8.270 nan 0.000 0.436 760 F N 1.668 121.645 119.950 0.046 0.000 2.011 760 F HA -0.275 4.251 4.527 -0.003 0.000 0.296 760 F C 2.017 177.815 175.800 -0.003 0.000 1.144 760 F CA 1.826 59.840 58.000 0.023 0.000 1.185 760 F CB -0.750 38.256 39.000 0.010 0.000 0.961 760 F HN -0.036 nan 8.300 nan 0.000 0.485 761 L N -0.879 120.344 121.223 -0.000 0.000 2.021 761 L HA -0.288 4.051 4.340 -0.003 0.000 0.215 761 L C 2.495 179.253 176.870 -0.187 0.000 1.074 761 L CA 1.971 56.715 54.840 -0.159 0.000 0.760 761 L CB -1.096 40.987 42.059 0.040 0.000 0.889 761 L HN 0.310 nan 8.230 nan 0.000 0.433 762 F N 1.038 120.905 119.950 -0.137 0.000 2.026 762 F HA -0.257 4.268 4.527 -0.003 0.000 0.296 762 F C 2.669 178.365 175.800 -0.175 0.000 1.133 762 F CA 1.839 59.770 58.000 -0.115 0.000 1.188 762 F CB -0.305 38.666 39.000 -0.047 0.000 0.968 762 F HN 0.018 nan 8.300 nan 0.000 0.476 763 E N 0.207 120.406 120.200 -0.002 0.000 2.113 763 E HA -0.288 4.060 4.350 -0.003 0.000 0.210 763 E C 2.168 178.546 176.600 -0.369 0.000 1.040 763 E CA 2.179 58.504 56.400 -0.125 0.000 0.847 763 E CB -0.593 29.093 29.700 -0.024 0.000 0.755 763 E HN 0.429 nan 8.360 nan 0.000 0.459 764 M N 0.390 119.639 119.600 -0.584 0.000 2.099 764 M HA -0.109 4.370 4.480 -0.003 0.000 0.262 764 M C 2.527 178.412 176.300 -0.692 0.000 1.067 764 M CA 1.641 56.448 55.300 -0.821 0.000 1.124 764 M CB -1.778 29.923 32.600 -1.498 0.000 1.353 764 M HN 0.107 nan 8.290 nan 0.000 0.410 765 S N 0.462 115.798 115.700 -0.608 0.000 2.461 765 S HA -0.155 4.313 4.470 -0.003 0.000 0.246 765 S C 1.668 176.041 174.600 -0.378 0.000 1.007 765 S CA 0.917 58.856 58.200 -0.434 0.000 0.976 765 S CB -0.350 62.625 63.200 -0.375 0.000 0.763 765 S HN 0.360 nan 8.310 nan 0.000 0.508 766 R N 0.655 120.888 120.500 -0.445 0.000 2.310 766 R HA 0.440 4.778 4.340 -0.003 0.000 0.202 766 R C 0.153 176.350 176.300 -0.171 0.000 0.933 766 R CA -0.093 55.806 56.100 -0.336 0.000 1.054 766 R CB -0.696 29.369 30.300 -0.392 0.000 0.985 766 R HN 0.524 nan 8.270 nan 0.000 0.489 767 I N 1.612 122.100 120.570 -0.136 0.000 2.359 767 I HA 0.103 4.271 4.170 -0.003 0.000 0.294 767 I C 0.265 176.400 176.117 0.031 0.000 0.987 767 I CA -1.023 60.266 61.300 -0.019 0.000 1.225 767 I CB 1.269 39.307 38.000 0.064 0.000 1.366 767 I HN -0.107 nan 8.210 nan 0.000 0.466 768 N N 4.255 122.981 118.700 0.043 0.000 2.454 768 N HA -0.030 4.708 4.740 -0.003 0.000 0.260 768 N C 0.049 175.651 175.510 0.154 0.000 1.218 768 N CA 0.565 53.672 53.050 0.094 0.000 0.904 768 N CB 0.069 38.599 38.487 0.071 0.000 1.065 768 N HN 0.479 nan 8.380 nan 0.000 0.462 769 H N 1.240 120.280 119.070 -0.050 0.000 2.713 769 H HA -0.252 4.302 4.556 -0.003 0.000 0.311 769 H C 0.312 175.591 175.328 -0.081 0.000 1.175 769 H CA 0.956 56.940 56.048 -0.108 0.000 1.143 769 H CB -1.888 27.770 29.762 -0.174 0.000 1.434 769 H HN 0.700 nan 8.280 nan 0.000 0.418 770 Y N 1.183 121.441 120.300 -0.070 0.000 2.014 770 Y HA -0.405 4.143 4.550 -0.003 0.000 0.272 770 Y C 2.690 178.549 175.900 -0.069 0.000 1.164 770 Y CA 2.678 60.732 58.100 -0.076 0.000 1.114 770 Y CB -0.179 38.219 38.460 -0.104 0.000 0.961 770 Y HN 0.519 nan 8.280 nan 0.000 0.489 771 Q N 0.645 120.390 119.800 -0.091 0.000 2.028 771 Q HA -0.350 3.989 4.340 -0.003 0.000 0.213 771 Q C 2.101 177.994 176.000 -0.178 0.000 1.017 771 Q CA 3.143 58.855 55.803 -0.151 0.000 0.875 771 Q CB -0.870 27.822 28.738 -0.077 0.000 0.962 771 Q HN 0.717 nan 8.270 nan 0.000 0.413 772 Q N 0.173 119.892 119.800 -0.136 0.000 2.002 772 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 772 Q C 2.294 178.267 176.000 -0.044 0.000 0.988 772 Q CA 1.953 57.717 55.803 -0.066 0.000 0.843 772 Q CB -0.831 27.884 28.738 -0.038 0.000 0.908 772 Q HN 0.548 nan 8.270 nan 0.000 0.420 773 R N 0.499 120.927 120.500 -0.120 0.000 2.139 773 R HA -0.082 4.256 4.340 -0.003 0.000 0.243 773 R C 2.495 178.772 176.300 -0.039 0.000 1.145 773 R CA 1.144 57.191 56.100 -0.088 0.000 0.976 773 R CB -0.205 30.000 30.300 -0.159 0.000 0.866 773 R HN 0.354 nan 8.270 nan 0.000 0.449 774 L N 0.081 121.187 121.223 -0.194 0.000 1.993 774 L HA -0.208 4.131 4.340 -0.003 0.000 0.206 774 L C 2.425 179.281 176.870 -0.023 0.000 1.074 774 L CA 1.283 56.007 54.840 -0.193 0.000 0.746 774 L CB -0.423 41.386 42.059 -0.417 0.000 0.896 774 L HN 0.306 nan 8.230 nan 0.000 0.435 775 Q N -0.135 119.656 119.800 -0.015 0.000 2.142 775 Q HA -0.260 4.079 4.340 -0.003 0.000 0.213 775 Q C 2.232 178.340 176.000 0.181 0.000 1.004 775 Q CA 2.331 58.191 55.803 0.095 0.000 0.883 775 Q CB -0.480 28.291 28.738 0.055 0.000 0.939 775 Q HN 0.537 nan 8.270 nan 0.000 0.413 776 S N 1.069 116.865 115.700 0.161 0.000 2.351 776 S HA -0.170 4.298 4.470 -0.003 0.000 0.220 776 S C 1.932 176.572 174.600 0.067 0.000 1.035 776 S CA 1.264 59.569 58.200 0.176 0.000 1.031 776 S CB -0.536 62.837 63.200 0.289 0.000 0.928 776 S HN 0.336 nan 8.310 nan 0.000 0.433 777 L N 1.035 122.292 121.223 0.056 0.000 2.043 777 L HA -0.160 4.178 4.340 -0.003 0.000 0.212 777 L C 2.084 178.988 176.870 0.056 0.000 1.075 777 L CA 1.897 56.735 54.840 -0.003 0.000 0.752 777 L CB -1.092 40.980 42.059 0.023 0.000 0.891 777 L HN 0.360 nan 8.230 nan 0.000 0.432 778 Y N -0.614 119.689 120.300 0.004 0.000 2.097 778 Y HA -0.310 4.238 4.550 -0.003 0.000 0.282 778 Y C 2.437 178.415 175.900 0.130 0.000 1.152 778 Y CA 1.935 60.061 58.100 0.043 0.000 1.136 778 Y CB -1.044 37.437 38.460 0.035 0.000 0.975 778 Y HN 0.325 nan 8.280 nan 0.000 0.498 779 F N 1.823 121.688 119.950 -0.142 0.000 2.091 779 F HA -0.236 4.290 4.527 -0.003 0.000 0.299 779 F C 2.472 178.193 175.800 -0.131 0.000 1.103 779 F CA 2.308 60.198 58.000 -0.183 0.000 1.228 779 F CB -1.093 37.880 39.000 -0.045 0.000 0.984 779 F HN 0.211 nan 8.300 nan 0.000 0.477 780 K N 0.599 120.786 120.400 -0.355 0.000 2.001 780 K HA -0.294 4.025 4.320 -0.003 0.000 0.214 780 K C 2.369 178.801 176.600 -0.281 0.000 1.050 780 K CA 2.191 58.009 56.287 -0.781 0.000 0.934 780 K CB -0.500 31.353 32.500 -1.079 0.000 0.718 780 K HN 0.257 nan 8.250 nan 0.000 0.443 781 K N 0.617 120.922 120.400 -0.159 0.000 2.152 781 K HA -0.099 4.220 4.320 -0.003 0.000 0.206 781 K C 0.326 176.930 176.600 0.008 0.000 1.048 781 K CA 1.248 57.511 56.287 -0.041 0.000 0.933 781 K CB 0.137 32.641 32.500 0.007 0.000 0.721 781 K HN 0.039 nan 8.250 nan 0.000 0.447 782 K N 0.011 120.394 120.400 -0.029 0.000 2.457 782 K HA 0.076 4.394 4.320 -0.003 0.000 0.226 782 K C -0.562 176.150 176.600 0.188 0.000 1.114 782 K CA -0.288 55.997 56.287 -0.003 0.000 1.089 782 K CB 0.458 32.824 32.500 -0.224 0.000 1.739 782 K HN 0.077 nan 8.250 nan 0.000 0.473 783 F N -0.186 119.777 119.950 0.021 0.000 2.570 783 F HA 0.220 4.746 4.527 -0.003 0.000 0.290 783 F C 1.710 177.536 175.800 0.042 0.000 0.910 783 F CA 0.362 58.389 58.000 0.045 0.000 1.119 783 F CB 0.035 39.028 39.000 -0.012 0.000 0.922 783 F HN 0.245 nan 8.300 nan 0.000 0.703 784 A N 0.885 123.780 122.820 0.125 0.000 1.845 784 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 784 A C 2.013 179.562 177.584 -0.059 0.000 1.195 784 A CA 2.126 54.175 52.037 0.021 0.000 0.616 784 A CB -1.030 18.024 19.000 0.089 0.000 0.832 784 A HN 0.531 nan 8.150 nan 0.000 0.443 785 E N -0.486 119.704 120.200 -0.016 0.000 2.033 785 E HA -0.259 4.090 4.350 -0.003 0.000 0.199 785 E C 2.354 178.917 176.600 -0.062 0.000 1.011 785 E CA 1.543 57.927 56.400 -0.026 0.000 0.815 785 E CB -0.290 29.409 29.700 -0.002 0.000 0.755 785 E HN 0.505 nan 8.360 nan 0.000 0.451 786 R N 0.384 120.840 120.500 -0.074 0.000 2.115 786 R HA -0.187 4.151 4.340 -0.003 0.000 0.239 786 R C 2.513 178.727 176.300 -0.143 0.000 1.133 786 R CA 1.727 57.772 56.100 -0.091 0.000 0.935 786 R CB -0.779 29.480 30.300 -0.068 0.000 0.853 786 R HN 0.094 nan 8.270 nan 0.000 0.433 787 V N 0.958 120.708 119.914 -0.273 0.000 2.392 787 V HA -0.260 3.859 4.120 -0.003 0.000 0.249 787 V C 2.452 178.458 176.094 -0.147 0.000 1.059 787 V CA 1.953 64.093 62.300 -0.266 0.000 1.051 787 V CB -0.719 30.828 31.823 -0.459 0.000 0.658 787 V HN 0.467 nan 8.190 nan 0.000 0.455 788 A N 1.206 123.955 122.820 -0.118 0.000 1.898 788 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 788 A C 2.032 179.581 177.584 -0.057 0.000 1.181 788 A CA 1.766 53.760 52.037 -0.071 0.000 0.620 788 A CB -0.408 18.563 19.000 -0.048 0.000 0.819 788 A HN 0.724 nan 8.150 nan 0.000 0.442 789 E N -0.479 119.688 120.200 -0.054 0.000 2.511 789 E HA 0.094 4.442 4.350 -0.003 0.000 0.196 789 E C 1.178 177.751 176.600 -0.044 0.000 1.066 789 E CA 0.864 57.239 56.400 -0.042 0.000 0.871 789 E CB -0.404 29.276 29.700 -0.032 0.000 0.863 789 E HN 0.258 nan 8.360 nan 0.000 0.520 790 V N 0.836 120.717 119.914 -0.054 0.000 2.436 790 V HA -0.094 4.024 4.120 -0.003 0.000 0.240 790 V C 2.091 178.154 176.094 -0.052 0.000 1.040 790 V CA 1.299 63.570 62.300 -0.047 0.000 1.052 790 V CB -0.283 31.515 31.823 -0.042 0.000 0.707 790 V HN 0.171 nan 8.190 nan 0.000 0.469 791 K N 0.737 121.100 120.400 -0.061 0.000 2.001 791 K HA -0.174 4.145 4.320 -0.003 0.000 0.214 791 K C -0.044 176.521 176.600 -0.058 0.000 1.050 791 K CA 2.163 58.412 56.287 -0.063 0.000 0.934 791 K CB -1.613 30.847 32.500 -0.067 0.000 0.718 791 K HN 0.444 nan 8.250 nan 0.000 0.443 792 P HA -0.167 nan 4.420 nan 0.000 0.219 792 P C 0.761 178.025 177.300 -0.060 0.000 1.146 792 P CA 1.505 64.574 63.100 -0.052 0.000 0.808 792 P CB 0.018 31.692 31.700 -0.044 0.000 0.779 793 K N -0.265 120.101 120.400 -0.058 0.000 2.025 793 K HA -0.067 4.251 4.320 -0.003 0.000 0.207 793 K C 2.233 178.788 176.600 -0.075 0.000 1.049 793 K CA 0.955 57.204 56.287 -0.063 0.000 0.933 793 K CB -0.867 31.602 32.500 -0.051 0.000 0.714 793 K HN -0.026 nan 8.250 nan 0.000 0.438 794 V N 1.511 121.384 119.914 -0.067 0.000 2.307 794 V HA -0.222 3.896 4.120 -0.003 0.000 0.245 794 V C 2.117 178.168 176.094 -0.072 0.000 1.045 794 V CA 2.033 64.292 62.300 -0.068 0.000 1.024 794 V CB -0.074 31.712 31.823 -0.062 0.000 0.651 794 V HN 0.274 nan 8.190 nan 0.000 0.449 795 E N 0.541 120.700 120.200 -0.069 0.000 2.153 795 E HA -0.111 4.237 4.350 -0.003 0.000 0.194 795 E C 2.015 178.565 176.600 -0.083 0.000 0.988 795 E CA 1.614 57.975 56.400 -0.066 0.000 0.811 795 E CB -0.538 29.128 29.700 -0.057 0.000 0.746 795 E HN 0.673 nan 8.360 nan 0.000 0.466 796 A N 0.024 122.782 122.820 -0.104 0.000 2.015 796 A HA -0.069 4.250 4.320 -0.003 0.000 0.219 796 A C 2.254 179.700 177.584 -0.229 0.000 1.163 796 A CA 0.998 52.946 52.037 -0.148 0.000 0.646 796 A CB -0.412 18.504 19.000 -0.140 0.000 0.806 796 A HN 0.346 nan 8.150 nan 0.000 0.448 797 I N -1.549 118.908 120.570 -0.188 0.000 2.277 797 I HA -0.136 4.032 4.170 -0.003 0.000 0.243 797 I C 2.706 178.776 176.117 -0.079 0.000 1.094 797 I CA 0.929 62.109 61.300 -0.200 0.000 1.393 797 I CB -0.234 37.687 38.000 -0.131 0.000 1.078 797 I HN 0.347 nan 8.210 nan 0.000 0.417 798 R N 0.215 120.688 120.500 -0.045 0.000 2.081 798 R HA -0.195 4.144 4.340 -0.003 0.000 0.235 798 R C 2.465 178.764 176.300 -0.002 0.000 1.131 798 R CA 1.962 58.061 56.100 -0.001 0.000 0.960 798 R CB -0.226 30.063 30.300 -0.018 0.000 0.856 798 R HN 0.182 nan 8.270 nan 0.000 0.436 799 S N -0.647 115.028 115.700 -0.043 0.000 2.355 799 S HA -0.073 4.396 4.470 -0.003 0.000 0.222 799 S C 1.901 176.480 174.600 -0.036 0.000 1.031 799 S CA 1.388 59.567 58.200 -0.035 0.000 0.993 799 S CB -0.476 62.690 63.200 -0.056 0.000 0.859 799 S HN 0.608 nan 8.310 nan 0.000 0.453 800 G N 0.851 109.563 108.800 -0.147 0.000 2.545 800 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.217 800 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.217 800 G C 1.660 176.664 174.900 0.174 0.000 1.218 800 G CA 1.308 46.269 45.100 -0.233 0.000 0.787 800 G HN 0.578 nan 8.290 nan 0.000 0.571 801 S N 0.580 116.484 115.700 0.339 0.000 2.380 801 S HA -0.183 4.285 4.470 -0.003 0.000 0.229 801 S C 2.111 176.902 174.600 0.319 0.000 1.043 801 S CA 1.829 60.331 58.200 0.504 0.000 1.038 801 S CB -0.284 63.147 63.200 0.384 0.000 0.872 801 S HN 0.561 nan 8.310 nan 0.000 0.456 802 E N 1.201 121.516 120.200 0.191 0.000 2.001 802 E HA -0.159 4.190 4.350 -0.003 0.000 0.195 802 E C 2.040 178.759 176.600 0.199 0.000 1.002 802 E CA 1.562 58.060 56.400 0.164 0.000 0.819 802 E CB -0.273 29.481 29.700 0.090 0.000 0.769 802 E HN 0.543 nan 8.360 nan 0.000 0.454 803 E N -0.320 119.958 120.200 0.130 0.000 2.108 803 E HA -0.277 4.072 4.350 -0.003 0.000 0.203 803 E C 2.176 178.845 176.600 0.115 0.000 1.022 803 E CA 1.779 58.237 56.400 0.096 0.000 0.823 803 E CB -0.314 29.413 29.700 0.045 0.000 0.744 803 E HN 0.146 nan 8.360 nan 0.000 0.456 804 V N 0.954 120.947 119.914 0.132 0.000 2.252 804 V HA -0.274 3.844 4.120 -0.003 0.000 0.249 804 V C 2.071 178.385 176.094 0.367 0.000 1.056 804 V CA 2.118 64.459 62.300 0.068 0.000 1.022 804 V CB -0.591 31.243 31.823 0.018 0.000 0.641 804 V HN 0.243 nan 8.190 nan 0.000 0.445 805 F N 0.820 120.942 119.950 0.285 0.000 2.333 805 F HA -0.099 4.426 4.527 -0.003 0.000 0.300 805 F C 2.320 178.182 175.800 0.103 0.000 1.083 805 F CA 1.501 59.645 58.000 0.240 0.000 1.395 805 F CB -0.065 38.980 39.000 0.075 0.000 1.056 805 F HN 0.020 nan 8.300 nan 0.000 0.529 806 R N -1.183 119.417 120.500 0.166 0.000 2.335 806 R HA 0.145 4.484 4.340 -0.003 0.000 0.210 806 R C 0.792 177.111 176.300 0.032 0.000 0.892 806 R CA 0.225 56.353 56.100 0.047 0.000 1.048 806 R CB 0.242 30.609 30.300 0.112 0.000 1.067 806 R HN 0.042 nan 8.270 nan 0.000 0.524 807 S N 0.552 116.290 115.700 0.062 0.000 2.481 807 S HA 0.087 4.555 4.470 -0.003 0.000 0.282 807 S C 1.287 175.910 174.600 0.039 0.000 1.243 807 S CA -0.267 57.963 58.200 0.050 0.000 1.078 807 S CB 1.024 64.255 63.200 0.052 0.000 0.916 807 S HN 0.421 nan 8.310 nan 0.000 0.495 808 G N 3.999 112.815 108.800 0.028 0.000 2.464 808 G HA2 0.058 4.016 3.960 -0.003 0.000 0.217 808 G HA3 0.058 4.016 3.960 -0.003 0.000 0.217 808 G C 1.517 176.441 174.900 0.041 0.000 1.138 808 G CA 0.544 45.657 45.100 0.022 0.000 0.793 808 G HN 0.891 nan 8.290 nan 0.000 0.539 809 A N 0.785 123.638 122.820 0.054 0.000 1.877 809 A HA 0.024 4.342 4.320 -0.003 0.000 0.216 809 A C 2.320 179.950 177.584 0.077 0.000 1.186 809 A CA 1.688 53.767 52.037 0.070 0.000 0.620 809 A CB -0.460 18.583 19.000 0.073 0.000 0.822 809 A HN 0.467 nan 8.150 nan 0.000 0.443 810 L N -0.184 121.090 121.223 0.085 0.000 2.017 810 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 810 L C 2.217 179.139 176.870 0.087 0.000 1.073 810 L CA 2.365 57.273 54.840 0.114 0.000 0.745 810 L CB -0.573 41.563 42.059 0.128 0.000 0.894 810 L HN 0.326 nan 8.230 nan 0.000 0.432 811 K N -0.894 119.534 120.400 0.048 0.000 2.063 811 K HA -0.250 4.069 4.320 -0.003 0.000 0.208 811 K C 2.220 178.799 176.600 -0.035 0.000 1.048 811 K CA 1.718 57.996 56.287 -0.015 0.000 0.928 811 K CB -0.237 32.235 32.500 -0.046 0.000 0.713 811 K HN 0.325 nan 8.250 nan 0.000 0.442 812 Q N 1.270 121.059 119.800 -0.017 0.000 2.079 812 Q HA -0.130 4.209 4.340 -0.003 0.000 0.200 812 Q C 1.912 177.837 176.000 -0.125 0.000 0.974 812 Q CA 1.164 56.929 55.803 -0.063 0.000 0.840 812 Q CB -0.295 28.447 28.738 0.008 0.000 0.898 812 Q HN 0.206 nan 8.270 nan 0.000 0.430 813 L N -0.465 120.739 121.223 -0.032 0.000 2.046 813 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 813 L C 1.732 178.619 176.870 0.028 0.000 1.077 813 L CA 1.581 56.427 54.840 0.011 0.000 0.747 813 L CB -0.816 41.311 42.059 0.113 0.000 0.896 813 L HN 0.293 nan 8.230 nan 0.000 0.432 814 L N -0.140 121.098 121.223 0.025 0.000 2.046 814 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 814 L C 2.614 179.444 176.870 -0.067 0.000 1.077 814 L CA 1.986 56.835 54.840 0.015 0.000 0.747 814 L CB -1.130 40.895 42.059 -0.057 0.000 0.896 814 L HN 0.472 nan 8.230 nan 0.000 0.432 815 E N -0.510 119.619 120.200 -0.118 0.000 2.077 815 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 815 E C 2.176 178.688 176.600 -0.146 0.000 0.989 815 E CA 1.437 57.748 56.400 -0.148 0.000 0.800 815 E CB 0.085 29.698 29.700 -0.146 0.000 0.746 815 E HN 0.264 nan 8.360 nan 0.000 0.452 816 V N 0.391 120.200 119.914 -0.175 0.000 2.295 816 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 816 V C 2.434 178.549 176.094 0.036 0.000 1.049 816 V CA 1.555 63.742 62.300 -0.188 0.000 1.024 816 V CB -0.504 31.214 31.823 -0.175 0.000 0.648 816 V HN 0.211 nan 8.190 nan 0.000 0.447 817 V N -0.124 119.942 119.914 0.253 0.000 2.252 817 V HA -0.298 3.821 4.120 -0.003 0.000 0.249 817 V C 2.449 178.768 176.094 0.375 0.000 1.056 817 V CA 2.271 64.842 62.300 0.452 0.000 1.022 817 V CB -0.785 31.299 31.823 0.435 0.000 0.641 817 V HN 0.510 nan 8.190 nan 0.000 0.445 818 L N 0.718 122.068 121.223 0.211 0.000 2.043 818 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 818 L C 2.432 179.331 176.870 0.047 0.000 1.075 818 L CA 2.397 57.298 54.840 0.102 0.000 0.752 818 L CB -1.154 40.834 42.059 -0.119 0.000 0.891 818 L HN 0.265 nan 8.230 nan 0.000 0.432 819 A N -0.634 122.149 122.820 -0.061 0.000 1.842 819 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 819 A C 2.092 179.645 177.584 -0.051 0.000 1.206 819 A CA 2.191 54.132 52.037 -0.159 0.000 0.630 819 A CB -1.316 17.454 19.000 -0.384 0.000 0.839 819 A HN 0.424 nan 8.150 nan 0.000 0.447 820 F N 0.299 120.307 119.950 0.097 0.000 2.045 820 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 820 F C 2.765 178.651 175.800 0.144 0.000 1.114 820 F CA 1.504 59.589 58.000 0.142 0.000 1.207 820 F CB -1.342 37.739 39.000 0.136 0.000 0.964 820 F HN 0.286 nan 8.300 nan 0.000 0.486 821 G N -0.331 108.661 108.800 0.321 0.000 2.476 821 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.218 821 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.218 821 G C 1.680 176.666 174.900 0.144 0.000 1.164 821 G CA 1.235 46.456 45.100 0.203 0.000 0.768 821 G HN 0.299 nan 8.290 nan 0.000 0.560 822 N N -0.632 118.139 118.700 0.118 0.000 2.188 822 N HA -0.097 4.641 4.740 -0.003 0.000 0.184 822 N C 1.841 177.420 175.510 0.114 0.000 1.018 822 N CA 0.970 54.061 53.050 0.068 0.000 0.858 822 N CB -0.317 38.170 38.487 0.000 0.000 0.989 822 N HN 0.446 nan 8.380 nan 0.000 0.426 823 Y N 1.310 121.623 120.300 0.020 0.000 2.184 823 Y HA 0.019 4.567 4.550 -0.003 0.000 0.290 823 Y C 2.329 178.256 175.900 0.046 0.000 1.129 823 Y CA 1.253 59.369 58.100 0.027 0.000 1.144 823 Y CB -0.193 38.289 38.460 0.037 0.000 0.995 823 Y HN -0.065 nan 8.280 nan 0.000 0.513 824 M N 0.378 120.062 119.600 0.140 0.000 2.226 824 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 824 M C 0.299 176.579 176.300 -0.033 0.000 1.095 824 M CA 1.519 56.834 55.300 0.025 0.000 1.100 824 M CB -0.657 32.009 32.600 0.111 0.000 1.240 824 M HN 0.170 nan 8.290 nan 0.000 0.444 825 N N 3.414 122.119 118.700 0.008 0.000 2.434 825 N HA 0.061 4.799 4.740 -0.003 0.000 0.273 825 N C -0.892 174.606 175.510 -0.019 0.000 1.210 825 N CA 0.213 53.257 53.050 -0.010 0.000 0.992 825 N CB -0.245 38.245 38.487 0.005 0.000 1.355 825 N HN 0.436 nan 8.380 nan 0.000 0.495 826 K N 0.351 120.721 120.400 -0.050 0.000 2.155 826 K HA 0.643 4.961 4.320 -0.003 0.000 0.237 826 K C 0.815 177.398 176.600 -0.029 0.000 1.040 826 K CA -0.305 55.952 56.287 -0.050 0.000 0.912 826 K CB 0.578 33.025 32.500 -0.089 0.000 1.137 826 K HN 0.383 nan 8.250 nan 0.000 0.498 827 G N 0.181 108.967 108.800 -0.022 0.000 2.601 827 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.224 827 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.224 827 G C 0.196 175.096 174.900 -0.000 0.000 1.171 827 G CA 0.304 45.397 45.100 -0.012 0.000 1.009 827 G HN 0.698 nan 8.290 nan 0.000 0.589 828 Q N 0.003 119.806 119.800 0.004 0.000 2.319 828 Q HA 0.254 4.593 4.340 -0.003 0.000 0.202 828 Q C 2.370 178.380 176.000 0.017 0.000 0.896 828 Q CA 0.023 55.834 55.803 0.013 0.000 0.942 828 Q CB -0.031 28.715 28.738 0.012 0.000 1.083 828 Q HN 0.458 nan 8.270 nan 0.000 0.510 829 R N -0.615 119.892 120.500 0.011 0.000 2.193 829 R HA 0.044 4.382 4.340 -0.003 0.000 0.213 829 R C 0.926 177.239 176.300 0.022 0.000 1.055 829 R CA 0.943 57.051 56.100 0.015 0.000 0.995 829 R CB 0.362 30.665 30.300 0.006 0.000 0.893 829 R HN 0.244 nan 8.270 nan 0.000 0.459 830 G N -0.255 108.555 108.800 0.017 0.000 3.194 830 G HA2 0.059 4.018 3.960 -0.003 0.000 0.160 830 G HA3 0.059 4.018 3.960 -0.003 0.000 0.160 830 G C -0.324 174.580 174.900 0.007 0.000 1.267 830 G CA -0.421 44.687 45.100 0.014 0.000 0.962 830 G HN 0.144 nan 8.290 nan 0.000 0.612 831 N N -0.278 118.402 118.700 -0.034 0.000 2.716 831 N HA -0.096 4.642 4.740 -0.003 0.000 0.250 831 N C -0.056 175.410 175.510 -0.073 0.000 1.033 831 N CA 0.567 53.573 53.050 -0.073 0.000 0.727 831 N CB -1.249 37.255 38.487 0.028 0.000 0.950 831 N HN 0.857 nan 8.380 nan 0.000 0.541 832 A N -0.659 122.086 122.820 -0.124 0.000 2.303 832 A HA 0.633 4.951 4.320 -0.003 0.000 0.317 832 A C 0.294 177.727 177.584 -0.252 0.000 1.149 832 A CA -0.336 51.679 52.037 -0.036 0.000 0.822 832 A CB 0.622 19.642 19.000 0.033 0.000 1.131 832 A HN 0.282 nan 8.150 nan 0.000 0.493 833 Y N 0.516 120.791 120.300 -0.042 0.000 2.481 833 Y HA 0.461 5.011 4.550 -0.000 0.000 0.247 833 Y C 1.217 177.031 175.900 -0.143 0.000 1.151 833 Y CA 0.448 58.500 58.100 -0.081 0.000 1.238 833 Y CB 0.792 39.213 38.460 -0.065 0.000 1.179 833 Y HN 0.975 nan 8.280 nan 0.000 0.524 834 G N 0.013 108.783 108.800 -0.050 0.000 2.387 834 G HA2 0.438 4.397 3.960 -0.003 0.000 0.294 834 G HA3 0.438 4.397 3.960 -0.003 0.000 0.294 834 G C -1.866 172.983 174.900 -0.085 0.000 1.509 834 G CA -0.807 44.169 45.100 -0.207 0.000 0.806 834 G HN -0.032 nan 8.290 nan 0.000 0.546 835 F N -1.230 118.717 119.950 -0.006 0.000 2.645 835 F HA 0.767 5.292 4.527 -0.003 0.000 0.310 835 F C -0.275 175.518 175.800 -0.012 0.000 1.102 835 F CA -2.312 55.683 58.000 -0.008 0.000 0.952 835 F CB 1.027 40.018 39.000 -0.015 0.000 1.326 835 F HN 0.452 nan 8.300 nan 0.000 0.456 836 K N 3.231 123.823 120.400 0.320 0.000 2.451 836 K HA 0.173 4.492 4.320 -0.003 0.000 0.280 836 K C 1.631 178.343 176.600 0.185 0.000 1.020 836 K CA 0.412 56.809 56.287 0.183 0.000 1.008 836 K CB 1.201 33.740 32.500 0.066 0.000 0.917 836 K HN 0.890 nan 8.250 nan 0.000 0.478 837 I N 0.274 120.923 120.570 0.133 0.000 2.185 837 I HA -0.373 3.795 4.170 -0.003 0.000 0.246 837 I C 2.137 178.131 176.117 -0.206 0.000 1.088 837 I CA 2.120 63.419 61.300 -0.002 0.000 1.347 837 I CB -0.731 37.127 38.000 -0.238 0.000 1.041 837 I HN 0.597 nan 8.210 nan 0.000 0.415 838 S N 0.576 116.149 115.700 -0.210 0.000 2.440 838 S HA -0.244 4.224 4.470 -0.003 0.000 0.240 838 S C 2.094 176.567 174.600 -0.211 0.000 1.014 838 S CA 1.529 59.601 58.200 -0.214 0.000 0.980 838 S CB -0.927 62.185 63.200 -0.147 0.000 0.775 838 S HN 0.636 nan 8.310 nan 0.000 0.499 839 S N 1.178 116.725 115.700 -0.254 0.000 2.440 839 S HA 0.001 4.469 4.470 -0.003 0.000 0.240 839 S C 1.647 176.008 174.600 -0.399 0.000 1.014 839 S CA 1.061 59.042 58.200 -0.366 0.000 0.980 839 S CB -0.719 62.109 63.200 -0.619 0.000 0.775 839 S HN 0.629 nan 8.310 nan 0.000 0.499 840 L N 1.460 122.442 121.223 -0.402 0.000 2.013 840 L HA -0.149 4.190 4.340 -0.003 0.000 0.212 840 L C 1.683 178.509 176.870 -0.073 0.000 1.073 840 L CA 1.267 55.879 54.840 -0.380 0.000 0.753 840 L CB -0.515 41.151 42.059 -0.654 0.000 0.890 840 L HN 0.351 nan 8.230 nan 0.000 0.432 841 N N 0.117 118.790 118.700 -0.046 0.000 2.421 841 N HA -0.045 4.693 4.740 -0.003 0.000 0.201 841 N C 0.749 176.249 175.510 -0.017 0.000 1.198 841 N CA 0.588 53.660 53.050 0.036 0.000 0.838 841 N CB 0.257 38.751 38.487 0.012 0.000 1.011 841 N HN 0.417 nan 8.380 nan 0.000 0.463 842 K N -0.046 120.318 120.400 -0.061 0.000 2.469 842 K HA 0.322 4.640 4.320 -0.003 0.000 0.204 842 K C 1.355 177.920 176.600 -0.059 0.000 1.047 842 K CA -0.153 56.096 56.287 -0.063 0.000 1.072 842 K CB 0.833 33.279 32.500 -0.089 0.000 0.863 842 K HN 0.043 nan 8.250 nan 0.000 0.530 843 I N 1.057 121.602 120.570 -0.042 0.000 2.163 843 I HA -0.239 3.929 4.170 -0.003 0.000 0.240 843 I C 2.377 178.485 176.117 -0.015 0.000 1.081 843 I CA 1.330 62.612 61.300 -0.030 0.000 1.353 843 I CB -0.281 37.731 38.000 0.020 0.000 1.054 843 I HN 0.119 nan 8.210 nan 0.000 0.407 844 A N 0.510 123.327 122.820 -0.005 0.000 2.032 844 A HA -0.279 4.040 4.320 -0.003 0.000 0.221 844 A C 1.795 179.384 177.584 0.008 0.000 1.165 844 A CA 2.183 54.220 52.037 -0.001 0.000 0.645 844 A CB -0.699 18.293 19.000 -0.012 0.000 0.807 844 A HN 0.399 nan 8.150 nan 0.000 0.453 845 D N -0.129 120.267 120.400 -0.006 0.000 2.149 845 D HA -0.055 4.583 4.640 -0.003 0.000 0.198 845 D C 0.510 176.807 176.300 -0.006 0.000 0.990 845 D CA 1.304 55.300 54.000 -0.007 0.000 0.839 845 D CB -0.581 40.208 40.800 -0.019 0.000 0.948 845 D HN 0.327 nan 8.370 nan 0.000 0.460 846 T N 2.534 117.082 114.554 -0.009 0.000 2.743 846 T HA 0.163 4.511 4.350 -0.003 0.000 0.290 846 T C 0.411 175.111 174.700 -0.001 0.000 0.908 846 T CA -0.352 61.742 62.100 -0.009 0.000 1.092 846 T CB 0.357 69.216 68.868 -0.015 0.000 0.882 846 T HN 0.164 nan 8.240 nan 0.000 0.531 847 K N 1.735 122.134 120.400 -0.002 0.000 2.098 847 K HA 0.625 4.944 4.320 -0.003 0.000 0.258 847 K C -0.014 176.578 176.600 -0.014 0.000 0.973 847 K CA -0.822 55.466 56.287 0.002 0.000 0.898 847 K CB 0.998 33.499 32.500 0.002 0.000 1.057 847 K HN 0.230 nan 8.250 nan 0.000 0.447 848 S N 0.664 116.353 115.700 -0.018 0.000 2.580 848 S HA -0.067 4.401 4.470 -0.003 0.000 0.266 848 S C 1.154 175.733 174.600 -0.034 0.000 1.354 848 S CA -0.098 58.079 58.200 -0.038 0.000 1.008 848 S CB 0.923 64.099 63.200 -0.040 0.000 0.898 848 S HN 0.818 nan 8.310 nan 0.000 0.555 849 S N 0.781 116.457 115.700 -0.040 0.000 2.456 849 S HA 0.111 4.580 4.470 -0.003 0.000 0.224 849 S C 1.597 176.181 174.600 -0.027 0.000 1.035 849 S CA 0.038 58.220 58.200 -0.031 0.000 0.940 849 S CB -0.454 62.728 63.200 -0.031 0.000 0.799 849 S HN 0.631 nan 8.310 nan 0.000 0.508 850 I N 1.813 122.365 120.570 -0.031 0.000 2.133 850 I HA 0.032 4.200 4.170 -0.003 0.000 0.238 850 I C 0.700 176.803 176.117 -0.022 0.000 1.074 850 I CA 1.389 62.675 61.300 -0.023 0.000 1.342 850 I CB -0.182 37.805 38.000 -0.022 0.000 1.053 850 I HN 0.389 nan 8.210 nan 0.000 0.404 851 D N -0.290 120.094 120.400 -0.027 0.000 2.757 851 D HA 0.181 4.819 4.640 -0.003 0.000 0.249 851 D C -0.072 176.209 176.300 -0.032 0.000 1.168 851 D CA -0.561 53.421 54.000 -0.030 0.000 0.870 851 D CB 1.217 41.995 40.800 -0.036 0.000 1.411 851 D HN -0.079 nan 8.370 nan 0.000 0.525 852 K N 2.253 122.637 120.400 -0.028 0.000 2.632 852 K HA 0.105 4.424 4.320 -0.003 0.000 0.196 852 K C 0.132 176.715 176.600 -0.028 0.000 1.023 852 K CA 0.300 56.574 56.287 -0.023 0.000 1.098 852 K CB 0.010 32.500 32.500 -0.017 0.000 0.862 852 K HN 0.342 nan 8.250 nan 0.000 0.504 853 N N -0.021 118.650 118.700 -0.049 0.000 2.317 853 N HA 0.146 4.884 4.740 -0.003 0.000 0.199 853 N C -0.162 175.252 175.510 -0.160 0.000 1.145 853 N CA -0.018 52.984 53.050 -0.080 0.000 0.882 853 N CB 0.795 39.230 38.487 -0.086 0.000 1.113 853 N HN 0.016 nan 8.380 nan 0.000 0.486 854 I N 2.321 122.811 120.570 -0.133 0.000 2.308 854 I HA 0.091 4.259 4.170 -0.003 0.000 0.293 854 I C 0.381 176.515 176.117 0.028 0.000 1.078 854 I CA -0.357 60.848 61.300 -0.158 0.000 1.292 854 I CB 0.265 38.224 38.000 -0.069 0.000 1.423 854 I HN 0.115 nan 8.210 nan 0.000 0.493 855 T N 2.917 117.625 114.554 0.256 0.000 2.904 855 T HA 0.130 4.479 4.350 -0.003 0.000 0.290 855 T C 1.056 175.870 174.700 0.191 0.000 1.018 855 T CA -0.798 61.456 62.100 0.257 0.000 1.075 855 T CB 1.605 70.646 68.868 0.287 0.000 0.986 855 T HN 0.455 nan 8.240 nan 0.000 0.523 856 L N 2.105 123.370 121.223 0.070 0.000 2.137 856 L HA -0.024 4.314 4.340 -0.003 0.000 0.213 856 L C 2.160 179.035 176.870 0.007 0.000 1.085 856 L CA 1.566 56.416 54.840 0.016 0.000 0.760 856 L CB -1.091 40.944 42.059 -0.040 0.000 0.893 856 L HN 0.867 nan 8.230 nan 0.000 0.434 857 L N -1.457 119.760 121.223 -0.009 0.000 2.046 857 L HA -0.250 4.089 4.340 -0.003 0.000 0.208 857 L C 2.419 179.216 176.870 -0.121 0.000 1.077 857 L CA 1.530 56.318 54.840 -0.088 0.000 0.747 857 L CB -0.347 41.612 42.059 -0.165 0.000 0.896 857 L HN 0.400 nan 8.230 nan 0.000 0.432 858 H N -2.356 116.715 119.070 0.002 0.000 2.321 858 H HA -0.237 4.318 4.556 -0.003 0.000 0.300 858 H C 1.803 177.141 175.328 0.016 0.000 1.087 858 H CA 2.386 58.438 56.048 0.005 0.000 1.319 858 H CB -0.368 29.406 29.762 0.020 0.000 1.379 858 H HN 0.383 nan 8.280 nan 0.000 0.501 859 Y N 1.058 121.386 120.300 0.046 0.000 2.114 859 Y HA -0.219 4.330 4.550 -0.003 0.000 0.284 859 Y C 2.494 178.348 175.900 -0.077 0.000 1.143 859 Y CA 1.161 59.249 58.100 -0.021 0.000 1.135 859 Y CB -0.478 37.943 38.460 -0.066 0.000 0.980 859 Y HN 0.219 nan 8.280 nan 0.000 0.499 860 L N 0.264 121.398 121.223 -0.148 0.000 2.129 860 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 860 L C 2.043 178.854 176.870 -0.098 0.000 1.087 860 L CA 2.080 56.783 54.840 -0.228 0.000 0.757 860 L CB -0.777 41.169 42.059 -0.189 0.000 0.896 860 L HN 0.458 nan 8.230 nan 0.000 0.434 861 I N -0.555 119.968 120.570 -0.078 0.000 2.233 861 I HA -0.250 3.919 4.170 -0.003 0.000 0.243 861 I C 2.440 178.521 176.117 -0.059 0.000 1.093 861 I CA 1.392 62.666 61.300 -0.044 0.000 1.380 861 I CB -0.526 37.445 38.000 -0.048 0.000 1.067 861 I HN 0.229 nan 8.210 nan 0.000 0.413 862 T N 2.044 116.534 114.554 -0.106 0.000 2.622 862 T HA -0.199 4.150 4.350 -0.003 0.000 0.266 862 T C 1.864 176.480 174.700 -0.140 0.000 1.047 862 T CA 2.098 64.129 62.100 -0.116 0.000 1.159 862 T CB -0.470 68.318 68.868 -0.132 0.000 0.863 862 T HN 0.450 nan 8.240 nan 0.000 0.422 863 I N 0.349 120.757 120.570 -0.270 0.000 2.676 863 I HA 0.061 4.230 4.170 -0.003 0.000 0.259 863 I C 2.270 178.409 176.117 0.038 0.000 1.194 863 I CA 0.625 61.842 61.300 -0.140 0.000 1.473 863 I CB -0.858 37.028 38.000 -0.190 0.000 1.096 863 I HN 0.039 nan 8.210 nan 0.000 0.443 864 V N 1.601 121.546 119.914 0.052 0.000 2.358 864 V HA -0.234 3.885 4.120 -0.003 0.000 0.246 864 V C 2.489 178.673 176.094 0.151 0.000 1.047 864 V CA 2.345 64.732 62.300 0.144 0.000 1.035 864 V CB -0.467 31.414 31.823 0.097 0.000 0.658 864 V HN 0.600 nan 8.190 nan 0.000 0.452 865 E N 0.063 120.307 120.200 0.073 0.000 2.204 865 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 865 E C 1.046 177.673 176.600 0.044 0.000 0.989 865 E CA 1.058 57.492 56.400 0.058 0.000 0.824 865 E CB -0.166 29.550 29.700 0.028 0.000 0.756 865 E HN 0.600 nan 8.360 nan 0.000 0.477 866 N N 0.219 118.939 118.700 0.033 0.000 2.295 866 N HA 0.072 4.810 4.740 -0.003 0.000 0.221 866 N C 0.561 176.075 175.510 0.006 0.000 1.129 866 N CA 0.261 53.318 53.050 0.012 0.000 0.836 866 N CB 0.815 39.303 38.487 0.001 0.000 1.040 866 N HN -0.002 nan 8.380 nan 0.000 0.494 867 K N -0.620 119.797 120.400 0.028 0.000 2.591 867 K HA 0.142 4.461 4.320 -0.003 0.000 0.207 867 K C -0.735 175.694 176.600 -0.285 0.000 1.711 867 K CA 0.165 56.412 56.287 -0.066 0.000 1.059 867 K CB 0.888 33.435 32.500 0.078 0.000 1.449 867 K HN 0.011 nan 8.250 nan 0.000 0.605 868 Y N 0.482 120.786 120.300 0.007 0.000 2.569 868 Y HA 0.252 4.801 4.550 -0.003 0.000 0.310 868 Y C -2.170 173.739 175.900 0.015 0.000 1.021 868 Y CA -1.522 56.585 58.100 0.012 0.000 1.152 868 Y CB 1.469 39.944 38.460 0.024 0.000 1.140 868 Y HN -0.101 nan 8.280 nan 0.000 0.621 869 P HA -0.225 nan 4.420 nan 0.000 0.220 869 P C 1.950 179.291 177.300 0.069 0.000 1.144 869 P CA 1.909 65.045 63.100 0.060 0.000 0.800 869 P CB 0.415 32.127 31.700 0.020 0.000 0.772 870 S N -0.576 115.174 115.700 0.082 0.000 2.374 870 S HA -0.162 4.307 4.470 -0.003 0.000 0.227 870 S C 1.842 176.492 174.600 0.083 0.000 1.037 870 S CA 1.622 59.868 58.200 0.077 0.000 1.024 870 S CB -1.252 62.002 63.200 0.090 0.000 0.861 870 S HN -0.064 nan 8.310 nan 0.000 0.456 871 V N 2.303 122.283 119.914 0.110 0.000 2.867 871 V HA -0.122 3.997 4.120 -0.003 0.000 0.260 871 V C 2.303 178.443 176.094 0.076 0.000 1.099 871 V CA 1.447 63.805 62.300 0.097 0.000 1.122 871 V CB -0.931 30.958 31.823 0.109 0.000 0.708 871 V HN 0.515 nan 8.190 nan 0.000 0.490 872 L N 0.168 121.430 121.223 0.064 0.000 2.129 872 L HA -0.191 4.148 4.340 -0.003 0.000 0.212 872 L C 1.797 178.691 176.870 0.040 0.000 1.087 872 L CA 1.554 56.421 54.840 0.046 0.000 0.757 872 L CB -0.580 41.501 42.059 0.036 0.000 0.896 872 L HN 0.377 nan 8.230 nan 0.000 0.434 873 N N -0.206 118.520 118.700 0.043 0.000 2.441 873 N HA -0.020 4.718 4.740 -0.003 0.000 0.225 873 N C 1.064 176.600 175.510 0.043 0.000 1.208 873 N CA -0.040 53.032 53.050 0.037 0.000 0.847 873 N CB 0.223 38.730 38.487 0.034 0.000 1.121 873 N HN 0.099 nan 8.380 nan 0.000 0.479 874 L N 0.041 121.295 121.223 0.052 0.000 2.049 874 L HA 0.106 4.445 4.340 -0.003 0.000 0.203 874 L C 1.410 178.312 176.870 0.054 0.000 1.074 874 L CA 1.632 56.510 54.840 0.064 0.000 0.749 874 L CB -0.784 41.331 42.059 0.093 0.000 0.907 874 L HN 0.186 nan 8.230 nan 0.000 0.439 875 N N -0.204 118.522 118.700 0.044 0.000 2.091 875 N HA -0.239 4.500 4.740 -0.003 0.000 0.193 875 N C 1.615 177.142 175.510 0.028 0.000 1.021 875 N CA 1.696 54.767 53.050 0.034 0.000 0.862 875 N CB -0.106 38.393 38.487 0.019 0.000 1.018 875 N HN 0.402 nan 8.380 nan 0.000 0.429 876 E N 0.416 120.631 120.200 0.026 0.000 2.077 876 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 876 E C 1.172 177.785 176.600 0.022 0.000 0.989 876 E CA 1.265 57.678 56.400 0.021 0.000 0.800 876 E CB -0.208 29.505 29.700 0.020 0.000 0.746 876 E HN 0.661 nan 8.360 nan 0.000 0.452 877 E N 0.261 120.478 120.200 0.028 0.000 2.437 877 E HA 0.046 4.394 4.350 -0.003 0.000 0.189 877 E C 0.359 176.974 176.600 0.024 0.000 1.054 877 E CA 0.118 56.535 56.400 0.028 0.000 0.874 877 E CB 0.165 29.885 29.700 0.034 0.000 1.011 877 E HN 0.230 nan 8.360 nan 0.000 0.474 878 L N 1.688 122.924 121.223 0.021 0.000 3.313 878 L HA 0.297 4.636 4.340 -0.003 0.000 0.320 878 L C 1.607 178.487 176.870 0.017 0.000 1.304 878 L CA -0.347 54.501 54.840 0.014 0.000 0.920 878 L CB 0.358 42.427 42.059 0.017 0.000 1.357 878 L HN 0.098 nan 8.230 nan 0.000 0.602 879 R N -1.794 118.712 120.500 0.010 0.000 2.148 879 R HA -0.057 4.282 4.340 -0.003 0.000 0.227 879 R C 0.183 176.478 176.300 -0.008 0.000 1.103 879 R CA 1.079 57.182 56.100 0.005 0.000 0.983 879 R CB -0.110 30.192 30.300 0.003 0.000 0.874 879 R HN 0.127 nan 8.270 nan 0.000 0.451 880 D N 0.374 120.761 120.400 -0.022 0.000 2.358 880 D HA 0.208 4.847 4.640 -0.003 0.000 0.224 880 D C 1.266 177.513 176.300 -0.088 0.000 1.123 880 D CA 0.140 54.107 54.000 -0.054 0.000 0.833 880 D CB 0.304 41.063 40.800 -0.068 0.000 0.946 880 D HN 0.269 nan 8.370 nan 0.000 0.505 881 I N 0.612 121.161 120.570 -0.036 0.000 2.703 881 I HA -0.019 4.150 4.170 -0.003 0.000 0.259 881 I C -0.815 175.322 176.117 0.034 0.000 1.151 881 I CA 0.228 61.525 61.300 -0.007 0.000 1.470 881 I CB -0.438 37.636 38.000 0.122 0.000 1.112 881 I HN -0.067 nan 8.210 nan 0.000 0.437 882 P HA -0.135 nan 4.420 nan 0.000 0.217 882 P C 0.923 178.229 177.300 0.009 0.000 1.151 882 P CA 1.023 64.148 63.100 0.041 0.000 0.828 882 P CB 0.046 31.764 31.700 0.029 0.000 0.788 883 Q N -0.912 118.873 119.800 -0.025 0.000 2.642 883 Q HA 0.358 4.696 4.340 -0.003 0.000 0.319 883 Q C 0.534 176.478 176.000 -0.094 0.000 1.030 883 Q CA 0.022 55.798 55.803 -0.045 0.000 0.943 883 Q CB -0.265 28.446 28.738 -0.045 0.000 1.323 883 Q HN 0.142 nan 8.270 nan 0.000 0.419 884 A N -1.547 121.212 122.820 -0.103 0.000 2.604 884 A HA 0.289 4.607 4.320 -0.003 0.000 0.157 884 A C 1.356 178.903 177.584 -0.062 0.000 1.680 884 A CA 0.518 52.425 52.037 -0.217 0.000 1.227 884 A CB -0.192 18.488 19.000 -0.535 0.000 1.493 884 A HN 0.273 nan 8.150 nan 0.000 0.453 885 A N 0.501 123.365 122.820 0.074 0.000 2.167 885 A HA 0.135 4.453 4.320 -0.003 0.000 0.214 885 A C 1.736 179.389 177.584 0.116 0.000 1.151 885 A CA 1.479 53.642 52.037 0.210 0.000 0.735 885 A CB -0.280 18.839 19.000 0.199 0.000 0.802 885 A HN 0.394 nan 8.150 nan 0.000 0.467 886 K N -0.532 119.899 120.400 0.051 0.000 2.323 886 K HA 0.164 4.483 4.320 -0.003 0.000 0.197 886 K C -0.102 176.505 176.600 0.013 0.000 1.043 886 K CA 0.010 56.315 56.287 0.029 0.000 0.997 886 K CB 0.298 32.805 32.500 0.012 0.000 0.807 886 K HN 0.247 nan 8.250 nan 0.000 0.497 887 V N 3.283 123.194 119.914 -0.006 0.000 2.585 887 V HA -0.048 4.071 4.120 -0.003 0.000 0.296 887 V C -0.039 176.047 176.094 -0.014 0.000 1.035 887 V CA -0.286 61.999 62.300 -0.026 0.000 1.084 887 V CB 0.486 32.270 31.823 -0.065 0.000 0.953 887 V HN 0.252 nan 8.190 nan 0.000 0.483 888 N N 4.413 123.104 118.700 -0.016 0.000 2.501 888 N HA 0.234 4.972 4.740 -0.003 0.000 0.245 888 N C 0.525 176.018 175.510 -0.028 0.000 0.974 888 N CA -0.547 52.496 53.050 -0.012 0.000 0.941 888 N CB 1.284 39.771 38.487 -0.001 0.000 1.122 888 N HN 0.648 nan 8.380 nan 0.000 0.507 889 M N 2.930 122.501 119.600 -0.047 0.000 2.144 889 M HA -0.160 4.319 4.480 -0.003 0.000 0.260 889 M C 1.213 177.499 176.300 -0.024 0.000 1.067 889 M CA 1.975 57.242 55.300 -0.056 0.000 1.095 889 M CB -0.503 32.044 32.600 -0.087 0.000 1.365 889 M HN 0.652 nan 8.290 nan 0.000 0.406 890 T N -0.881 113.667 114.554 -0.010 0.000 2.643 890 T HA -0.195 4.153 4.350 -0.003 0.000 0.264 890 T C 1.713 176.412 174.700 -0.002 0.000 1.045 890 T CA 1.559 63.659 62.100 -0.001 0.000 1.155 890 T CB -0.750 68.122 68.868 0.006 0.000 0.863 890 T HN 0.578 nan 8.240 nan 0.000 0.420 891 E N 1.137 121.335 120.200 -0.003 0.000 2.070 891 E HA -0.197 4.152 4.350 -0.003 0.000 0.197 891 E C 2.260 178.856 176.600 -0.007 0.000 1.004 891 E CA 1.302 57.700 56.400 -0.004 0.000 0.805 891 E CB -0.316 29.382 29.700 -0.003 0.000 0.744 891 E HN 0.508 nan 8.360 nan 0.000 0.451 892 L N 0.969 122.185 121.223 -0.012 0.000 2.079 892 L HA -0.198 4.141 4.340 -0.003 0.000 0.210 892 L C 2.149 179.016 176.870 -0.005 0.000 1.081 892 L CA 1.773 56.604 54.840 -0.014 0.000 0.752 892 L CB -0.247 41.796 42.059 -0.027 0.000 0.896 892 L HN 0.128 nan 8.230 nan 0.000 0.433 893 D N -0.079 120.319 120.400 -0.002 0.000 2.178 893 D HA -0.177 4.461 4.640 -0.003 0.000 0.201 893 D C 2.075 178.382 176.300 0.012 0.000 0.980 893 D CA 1.041 55.046 54.000 0.008 0.000 0.842 893 D CB 0.211 41.016 40.800 0.008 0.000 0.948 893 D HN 0.435 nan 8.370 nan 0.000 0.472 894 K N 0.542 120.945 120.400 0.004 0.000 1.984 894 K HA -0.110 4.209 4.320 -0.003 0.000 0.209 894 K C 2.087 178.684 176.600 -0.004 0.000 1.046 894 K CA 0.968 57.255 56.287 -0.001 0.000 0.934 894 K CB -0.082 32.415 32.500 -0.005 0.000 0.717 894 K HN 0.159 nan 8.250 nan 0.000 0.438 895 E N 0.742 120.939 120.200 -0.005 0.000 2.169 895 E HA -0.241 4.107 4.350 -0.003 0.000 0.202 895 E C 1.955 178.558 176.600 0.005 0.000 1.016 895 E CA 1.101 57.496 56.400 -0.009 0.000 0.817 895 E CB -0.142 29.553 29.700 -0.009 0.000 0.736 895 E HN 0.231 nan 8.360 nan 0.000 0.462 896 I N 0.468 121.058 120.570 0.033 0.000 2.353 896 I HA -0.171 3.997 4.170 -0.003 0.000 0.248 896 I C 2.530 178.697 176.117 0.084 0.000 1.119 896 I CA 0.949 62.306 61.300 0.094 0.000 1.417 896 I CB -0.761 37.304 38.000 0.108 0.000 1.078 896 I HN 0.078 nan 8.210 nan 0.000 0.421 897 S N 0.379 116.101 115.700 0.037 0.000 2.355 897 S HA -0.157 4.312 4.470 -0.003 0.000 0.222 897 S C 2.008 176.578 174.600 -0.051 0.000 1.031 897 S CA 2.147 60.355 58.200 0.013 0.000 0.993 897 S CB -0.218 62.985 63.200 0.007 0.000 0.859 897 S HN 0.470 nan 8.310 nan 0.000 0.453 898 T N 2.608 117.119 114.554 -0.071 0.000 2.822 898 T HA -0.063 4.285 4.350 -0.003 0.000 0.270 898 T C 1.651 176.209 174.700 -0.237 0.000 1.064 898 T CA 1.287 63.302 62.100 -0.142 0.000 1.131 898 T CB -0.335 68.463 68.868 -0.117 0.000 0.858 898 T HN 0.300 nan 8.240 nan 0.000 0.483 899 L N 0.601 121.729 121.223 -0.159 0.000 2.095 899 L HA -0.030 4.308 4.340 -0.003 0.000 0.204 899 L C 2.874 179.548 176.870 -0.327 0.000 1.080 899 L CA 1.143 55.878 54.840 -0.174 0.000 0.759 899 L CB -0.309 41.696 42.059 -0.091 0.000 0.914 899 L HN 0.316 nan 8.230 nan 0.000 0.439 900 R N -0.712 119.617 120.500 -0.284 0.000 2.055 900 R HA -0.046 4.293 4.340 -0.003 0.000 0.228 900 R C 2.251 178.477 176.300 -0.124 0.000 1.143 900 R CA 1.491 57.443 56.100 -0.246 0.000 0.945 900 R CB -0.969 29.377 30.300 0.075 0.000 0.841 900 R HN 0.050 nan 8.270 nan 0.000 0.429 901 S N 1.146 116.789 115.700 -0.096 0.000 2.359 901 S HA -0.148 4.320 4.470 -0.003 0.000 0.222 901 S C 2.262 176.791 174.600 -0.118 0.000 1.038 901 S CA 1.412 59.565 58.200 -0.079 0.000 1.051 901 S CB -1.067 62.085 63.200 -0.080 0.000 0.944 901 S HN 0.678 nan 8.310 nan 0.000 0.433 902 G N 1.511 110.148 108.800 -0.272 0.000 2.547 902 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.221 902 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.221 902 G C 1.371 176.227 174.900 -0.073 0.000 1.140 902 G CA 1.021 45.837 45.100 -0.474 0.000 0.760 902 G HN 0.432 nan 8.290 nan 0.000 0.583 903 L N -0.345 120.964 121.223 0.144 0.000 2.156 903 L HA 0.015 4.354 4.340 -0.003 0.000 0.208 903 L C 2.900 179.859 176.870 0.147 0.000 1.095 903 L CA 0.773 55.810 54.840 0.329 0.000 0.770 903 L CB -0.104 42.048 42.059 0.155 0.000 0.914 903 L HN 0.081 nan 8.230 nan 0.000 0.439 904 K N -0.137 120.305 120.400 0.069 0.000 2.057 904 K HA -0.109 4.210 4.320 -0.003 0.000 0.207 904 K C 2.076 178.725 176.600 0.081 0.000 1.049 904 K CA 1.399 57.726 56.287 0.067 0.000 0.931 904 K CB -0.414 32.111 32.500 0.042 0.000 0.714 904 K HN 0.303 nan 8.250 nan 0.000 0.440 905 A N 1.017 123.880 122.820 0.073 0.000 1.898 905 A HA -0.102 4.216 4.320 -0.003 0.000 0.216 905 A C 2.465 180.138 177.584 0.148 0.000 1.181 905 A CA 1.461 53.549 52.037 0.084 0.000 0.620 905 A CB -0.613 18.415 19.000 0.046 0.000 0.819 905 A HN 0.063 nan 8.150 nan 0.000 0.442 906 V N 0.167 120.202 119.914 0.201 0.000 2.490 906 V HA -0.239 3.879 4.120 -0.003 0.000 0.250 906 V C 2.459 178.670 176.094 0.194 0.000 1.061 906 V CA 2.235 64.677 62.300 0.237 0.000 1.064 906 V CB -0.625 31.359 31.823 0.269 0.000 0.670 906 V HN 0.799 nan 8.190 nan 0.000 0.461 907 E N 0.158 120.448 120.200 0.151 0.000 2.076 907 E HA -0.172 4.177 4.350 -0.003 0.000 0.190 907 E C 2.200 178.886 176.600 0.143 0.000 0.979 907 E CA 1.579 58.051 56.400 0.121 0.000 0.807 907 E CB -0.084 29.671 29.700 0.092 0.000 0.761 907 E HN 0.596 nan 8.360 nan 0.000 0.454 908 T N 0.848 115.485 114.554 0.139 0.000 2.788 908 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 908 T C 1.670 176.492 174.700 0.204 0.000 1.044 908 T CA 1.534 63.720 62.100 0.143 0.000 1.139 908 T CB -0.243 68.691 68.868 0.110 0.000 0.867 908 T HN 0.172 nan 8.240 nan 0.000 0.454 909 E N 1.093 121.437 120.200 0.240 0.000 2.106 909 E HA -0.061 4.287 4.350 -0.003 0.000 0.192 909 E C 1.959 178.837 176.600 0.463 0.000 0.984 909 E CA 0.564 57.158 56.400 0.323 0.000 0.806 909 E CB -0.563 29.342 29.700 0.342 0.000 0.750 909 E HN 0.354 nan 8.360 nan 0.000 0.458 910 L N 0.887 122.374 121.223 0.439 0.000 2.056 910 L HA -0.085 4.254 4.340 -0.003 0.000 0.207 910 L C 2.152 179.174 176.870 0.253 0.000 1.078 910 L CA 2.125 57.207 54.840 0.402 0.000 0.749 910 L CB -0.903 41.230 42.059 0.122 0.000 0.901 910 L HN 0.109 nan 8.230 nan 0.000 0.433 911 E N -1.192 119.118 120.200 0.183 0.000 2.077 911 E HA -0.304 4.045 4.350 -0.003 0.000 0.193 911 E C 2.151 178.812 176.600 0.102 0.000 0.989 911 E CA 1.785 58.256 56.400 0.118 0.000 0.800 911 E CB -0.642 29.123 29.700 0.108 0.000 0.746 911 E HN 0.624 nan 8.360 nan 0.000 0.452 912 Y N 1.159 121.493 120.300 0.056 0.000 2.049 912 Y HA -0.221 4.328 4.550 -0.003 0.000 0.277 912 Y C 2.072 177.933 175.900 -0.064 0.000 1.143 912 Y CA 2.288 60.380 58.100 -0.014 0.000 1.115 912 Y CB -0.461 37.975 38.460 -0.041 0.000 0.975 912 Y HN 0.052 nan 8.280 nan 0.000 0.487 913 Q N 0.682 120.404 119.800 -0.128 0.000 2.368 913 Q HA -0.196 4.142 4.340 -0.003 0.000 0.210 913 Q C 1.972 177.894 176.000 -0.130 0.000 0.982 913 Q CA 1.589 57.271 55.803 -0.202 0.000 0.884 913 Q CB -0.242 28.529 28.738 0.055 0.000 0.933 913 Q HN 0.616 nan 8.270 nan 0.000 0.460 914 K N 0.446 120.806 120.400 -0.067 0.000 2.167 914 K HA -0.023 4.295 4.320 -0.003 0.000 0.203 914 K C 1.713 178.240 176.600 -0.122 0.000 1.052 914 K CA 1.029 57.287 56.287 -0.050 0.000 0.956 914 K CB 0.153 32.651 32.500 -0.005 0.000 0.735 914 K HN 0.119 nan 8.250 nan 0.000 0.451 915 S N 1.446 117.018 115.700 -0.214 0.000 2.840 915 S HA -0.005 4.464 4.470 -0.003 0.000 0.235 915 S C 0.007 174.433 174.600 -0.290 0.000 0.968 915 S CA -0.552 57.517 58.200 -0.219 0.000 1.026 915 S CB -0.478 62.607 63.200 -0.192 0.000 0.788 915 S HN 0.231 nan 8.310 nan 0.000 0.487 916 Q N -0.557 119.071 119.800 -0.288 0.000 2.359 916 Q HA 0.607 4.945 4.340 -0.003 0.000 0.274 916 Q C -3.318 172.599 176.000 -0.139 0.000 1.074 916 Q CA -2.464 53.191 55.803 -0.245 0.000 0.810 916 Q CB 0.337 28.858 28.738 -0.362 0.000 1.342 916 Q HN -0.020 nan 8.270 nan 0.000 0.427 917 P HA -0.029 nan 4.420 nan 0.000 0.261 917 P C -2.085 175.187 177.300 -0.047 0.000 1.165 917 P CA -0.144 62.921 63.100 -0.057 0.000 0.759 917 P CB -0.087 31.587 31.700 -0.043 0.000 0.772 918 P HA 0.096 nan 4.420 nan 0.000 0.274 918 P C -0.694 176.600 177.300 -0.011 0.000 1.264 918 P CA 0.042 63.132 63.100 -0.017 0.000 0.795 918 P CB 0.934 32.628 31.700 -0.011 0.000 1.064 919 Q N -1.705 118.095 119.800 -0.000 0.000 2.721 919 Q HA 0.294 4.632 4.340 -0.003 0.000 0.282 919 Q C -2.775 173.231 176.000 0.011 0.000 0.932 919 Q CA -1.430 54.375 55.803 0.003 0.000 0.816 919 Q CB 1.602 30.341 28.738 0.002 0.000 1.506 919 Q HN 0.307 nan 8.270 nan 0.000 0.399 920 P HA 0.180 nan 4.420 nan 0.000 0.271 920 P C 0.431 177.743 177.300 0.020 0.000 1.233 920 P CA 1.052 64.160 63.100 0.014 0.000 0.764 920 P CB 0.434 32.142 31.700 0.012 0.000 0.825 921 G N 3.146 111.960 108.800 0.023 0.000 2.258 921 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.233 921 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.233 921 G C 0.380 175.304 174.900 0.040 0.000 1.006 921 G CA -0.043 45.075 45.100 0.029 0.000 0.620 921 G HN 0.602 nan 8.290 nan 0.000 0.511 922 D N 1.464 121.889 120.400 0.042 0.000 2.551 922 D HA 0.375 5.013 4.640 -0.003 0.000 0.223 922 D C 1.379 177.729 176.300 0.084 0.000 1.144 922 D CA -0.060 53.977 54.000 0.063 0.000 1.025 922 D CB -0.190 40.638 40.800 0.047 0.000 1.085 922 D HN 0.437 nan 8.370 nan 0.000 0.506 923 K N 2.102 122.551 120.400 0.082 0.000 2.589 923 K HA -0.002 4.316 4.320 -0.003 0.000 0.204 923 K C 1.066 177.716 176.600 0.084 0.000 1.029 923 K CA -0.298 56.027 56.287 0.063 0.000 1.177 923 K CB 0.118 32.637 32.500 0.032 0.000 0.902 923 K HN 0.342 nan 8.250 nan 0.000 0.501 924 F N 1.263 121.205 119.950 -0.012 0.000 1.988 924 F HA -0.299 4.227 4.527 -0.003 0.000 0.296 924 F C 1.973 177.766 175.800 -0.012 0.000 1.178 924 F CA 1.567 59.559 58.000 -0.013 0.000 1.174 924 F CB -0.542 38.457 39.000 -0.002 0.000 0.963 924 F HN -0.228 nan 8.300 nan 0.000 0.489 925 V N 0.029 120.004 119.914 0.102 0.000 2.363 925 V HA -0.382 3.737 4.120 -0.003 0.000 0.254 925 V C 2.610 178.646 176.094 -0.096 0.000 1.074 925 V CA 2.032 64.316 62.300 -0.026 0.000 1.069 925 V CB -1.568 30.298 31.823 0.071 0.000 0.659 925 V HN 0.608 nan 8.190 nan 0.000 0.455 926 S N 0.075 115.741 115.700 -0.056 0.000 2.349 926 S HA -0.165 4.303 4.470 -0.003 0.000 0.216 926 S C 1.892 176.440 174.600 -0.086 0.000 1.033 926 S CA 2.181 60.349 58.200 -0.054 0.000 1.021 926 S CB -0.305 62.880 63.200 -0.025 0.000 0.968 926 S HN 0.351 nan 8.310 nan 0.000 0.426 927 V N 1.666 121.516 119.914 -0.107 0.000 2.667 927 V HA -0.026 4.093 4.120 -0.003 0.000 0.252 927 V C 2.468 178.466 176.094 -0.160 0.000 1.065 927 V CA 1.331 63.564 62.300 -0.113 0.000 1.083 927 V CB -0.604 31.154 31.823 -0.108 0.000 0.692 927 V HN 0.448 nan 8.190 nan 0.000 0.468 928 V N -0.193 119.534 119.914 -0.312 0.000 2.407 928 V HA -0.161 3.957 4.120 -0.003 0.000 0.245 928 V C 2.538 178.527 176.094 -0.175 0.000 1.041 928 V CA 2.065 64.140 62.300 -0.374 0.000 1.040 928 V CB -0.503 30.762 31.823 -0.930 0.000 0.671 928 V HN 0.540 nan 8.190 nan 0.000 0.455 929 S N 0.078 115.679 115.700 -0.164 0.000 2.382 929 S HA -0.263 4.205 4.470 -0.003 0.000 0.228 929 S C 2.016 176.578 174.600 -0.064 0.000 1.027 929 S CA 1.821 59.967 58.200 -0.090 0.000 0.991 929 S CB -0.306 62.852 63.200 -0.070 0.000 0.823 929 S HN 0.691 nan 8.310 nan 0.000 0.469 930 Q N 1.003 120.771 119.800 -0.054 0.000 2.079 930 Q HA -0.064 4.274 4.340 -0.003 0.000 0.200 930 Q C 1.677 177.657 176.000 -0.032 0.000 0.974 930 Q CA 1.463 57.242 55.803 -0.040 0.000 0.840 930 Q CB -0.760 27.962 28.738 -0.027 0.000 0.898 930 Q HN 0.437 nan 8.270 nan 0.000 0.430 931 F N 0.605 120.444 119.950 -0.185 0.000 2.014 931 F HA -0.120 4.406 4.527 -0.003 0.000 0.295 931 F C 2.020 177.676 175.800 -0.240 0.000 1.145 931 F CA 1.739 59.597 58.000 -0.236 0.000 1.178 931 F CB -0.707 38.112 39.000 -0.302 0.000 0.972 931 F HN 0.138 nan 8.300 nan 0.000 0.476 932 I N -0.220 120.250 120.570 -0.168 0.000 2.182 932 I HA -0.494 3.675 4.170 -0.003 0.000 0.248 932 I C 2.215 178.206 176.117 -0.211 0.000 1.073 932 I CA 2.032 63.203 61.300 -0.215 0.000 1.335 932 I CB -0.864 37.094 38.000 -0.070 0.000 1.031 932 I HN 0.311 nan 8.210 nan 0.000 0.420 933 T N 0.396 114.860 114.554 -0.151 0.000 2.545 933 T HA -0.184 4.164 4.350 -0.003 0.000 0.261 933 T C 1.909 176.545 174.700 -0.107 0.000 1.097 933 T CA 1.956 63.995 62.100 -0.101 0.000 1.189 933 T CB -0.464 68.349 68.868 -0.092 0.000 0.863 933 T HN 0.121 nan 8.240 nan 0.000 0.405 934 V N 1.744 121.558 119.914 -0.166 0.000 2.370 934 V HA -0.247 3.871 4.120 -0.003 0.000 0.252 934 V C 2.730 178.756 176.094 -0.114 0.000 1.068 934 V CA 1.913 64.147 62.300 -0.110 0.000 1.061 934 V CB -1.302 30.429 31.823 -0.153 0.000 0.656 934 V HN 0.579 nan 8.190 nan 0.000 0.455 935 A N -0.364 122.152 122.820 -0.508 0.000 1.832 935 A HA -0.190 4.128 4.320 -0.003 0.000 0.214 935 A C 2.451 179.982 177.584 -0.088 0.000 1.200 935 A CA 2.006 53.654 52.037 -0.648 0.000 0.610 935 A CB -1.029 17.065 19.000 -1.510 0.000 0.842 935 A HN 0.477 nan 8.150 nan 0.000 0.444 936 S N -0.828 114.828 115.700 -0.074 0.000 2.423 936 S HA -0.207 4.261 4.470 -0.003 0.000 0.238 936 S C 1.521 176.241 174.600 0.200 0.000 1.028 936 S CA 1.789 60.062 58.200 0.121 0.000 1.000 936 S CB -0.575 62.670 63.200 0.074 0.000 0.797 936 S HN 0.622 nan 8.310 nan 0.000 0.487 937 F N 1.915 121.878 119.950 0.021 0.000 2.059 937 F HA 0.038 4.563 4.527 -0.002 0.000 0.289 937 F C 2.576 178.411 175.800 0.058 0.000 1.128 937 F CA 1.625 59.637 58.000 0.020 0.000 1.181 937 F CB -1.145 37.843 39.000 -0.020 0.000 1.012 937 F HN 0.102 nan 8.300 nan 0.000 0.473 938 S N -0.323 115.202 115.700 -0.291 0.000 2.419 938 S HA -0.220 4.249 4.470 -0.003 0.000 0.235 938 S C 1.903 176.431 174.600 -0.120 0.000 1.019 938 S CA 1.477 59.456 58.200 -0.368 0.000 0.982 938 S CB -0.926 62.286 63.200 0.021 0.000 0.789 938 S HN 0.501 nan 8.310 nan 0.000 0.490 939 F N 1.376 121.296 119.950 -0.051 0.000 2.179 939 F HA 0.160 4.686 4.527 -0.003 0.000 0.292 939 F C 2.537 178.303 175.800 -0.056 0.000 1.089 939 F CA 1.473 59.471 58.000 -0.002 0.000 1.295 939 F CB -1.094 37.994 39.000 0.148 0.000 1.041 939 F HN 0.160 nan 8.300 nan 0.000 0.487 940 S N -0.149 115.433 115.700 -0.196 0.000 2.423 940 S HA -0.239 4.229 4.470 -0.003 0.000 0.238 940 S C 1.855 176.247 174.600 -0.345 0.000 1.028 940 S CA 1.905 59.927 58.200 -0.296 0.000 1.000 940 S CB -0.645 62.510 63.200 -0.075 0.000 0.797 940 S HN 0.527 nan 8.310 nan 0.000 0.487 941 D N -0.039 120.157 120.400 -0.340 0.000 2.162 941 D HA 0.041 4.679 4.640 -0.003 0.000 0.205 941 D C 2.016 178.146 176.300 -0.283 0.000 0.964 941 D CA 0.653 54.478 54.000 -0.292 0.000 0.847 941 D CB -0.284 40.326 40.800 -0.315 0.000 0.988 941 D HN 0.242 nan 8.370 nan 0.000 0.480 942 V N 0.982 120.711 119.914 -0.308 0.000 2.324 942 V HA -0.272 3.847 4.120 -0.003 0.000 0.250 942 V C 2.428 178.343 176.094 -0.298 0.000 1.060 942 V CA 2.024 64.177 62.300 -0.245 0.000 1.042 942 V CB -0.422 31.310 31.823 -0.152 0.000 0.650 942 V HN 0.197 nan 8.190 nan 0.000 0.450 943 E N 0.009 119.891 120.200 -0.529 0.000 2.070 943 E HA -0.257 4.092 4.350 -0.003 0.000 0.197 943 E C 1.912 178.365 176.600 -0.244 0.000 1.004 943 E CA 1.861 57.992 56.400 -0.449 0.000 0.805 943 E CB -0.184 29.139 29.700 -0.628 0.000 0.744 943 E HN 0.614 nan 8.360 nan 0.000 0.451 944 D N -0.133 120.132 120.400 -0.225 0.000 2.097 944 D HA -0.126 4.513 4.640 -0.003 0.000 0.197 944 D C 2.102 178.335 176.300 -0.111 0.000 0.984 944 D CA 0.901 54.815 54.000 -0.143 0.000 0.826 944 D CB -0.213 40.511 40.800 -0.127 0.000 0.973 944 D HN 0.256 nan 8.370 nan 0.000 0.460 945 L N 0.532 121.684 121.223 -0.117 0.000 2.127 945 L HA -0.185 4.153 4.340 -0.003 0.000 0.211 945 L C 2.457 179.283 176.870 -0.073 0.000 1.089 945 L CA 0.295 55.083 54.840 -0.087 0.000 0.757 945 L CB -0.359 41.646 42.059 -0.090 0.000 0.899 945 L HN 0.084 nan 8.230 nan 0.000 0.434 946 L N 0.455 121.627 121.223 -0.085 0.000 1.943 946 L HA -0.206 4.133 4.340 -0.003 0.000 0.215 946 L C 2.732 179.576 176.870 -0.042 0.000 1.074 946 L CA 2.242 57.044 54.840 -0.062 0.000 0.759 946 L CB -0.842 41.176 42.059 -0.068 0.000 0.888 946 L HN 0.146 nan 8.230 nan 0.000 0.433 947 A N -0.933 121.858 122.820 -0.048 0.000 1.927 947 A HA -0.337 3.981 4.320 -0.003 0.000 0.220 947 A C 2.322 179.892 177.584 -0.023 0.000 1.185 947 A CA 2.201 54.219 52.037 -0.031 0.000 0.639 947 A CB -0.954 18.022 19.000 -0.040 0.000 0.820 947 A HN 0.698 nan 8.150 nan 0.000 0.451 948 E N -0.316 119.864 120.200 -0.033 0.000 2.031 948 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 948 E C 2.216 178.810 176.600 -0.010 0.000 0.994 948 E CA 1.183 57.566 56.400 -0.027 0.000 0.800 948 E CB -0.310 29.368 29.700 -0.036 0.000 0.752 948 E HN 0.534 nan 8.360 nan 0.000 0.447 949 A N 1.194 124.008 122.820 -0.010 0.000 1.908 949 A HA -0.230 4.089 4.320 -0.003 0.000 0.218 949 A C 2.125 179.742 177.584 0.056 0.000 1.181 949 A CA 1.819 53.863 52.037 0.011 0.000 0.627 949 A CB -0.475 18.516 19.000 -0.016 0.000 0.818 949 A HN 0.187 nan 8.150 nan 0.000 0.445 950 K N -0.875 119.550 120.400 0.041 0.000 2.097 950 K HA -0.154 4.164 4.320 -0.003 0.000 0.205 950 K C 1.355 178.017 176.600 0.104 0.000 1.050 950 K CA 1.464 57.801 56.287 0.083 0.000 0.938 950 K CB -0.129 32.398 32.500 0.045 0.000 0.718 950 K HN 0.402 nan 8.250 nan 0.000 0.442 951 D N 0.431 120.858 120.400 0.044 0.000 2.097 951 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 951 D C 1.609 177.910 176.300 0.001 0.000 0.984 951 D CA 0.818 54.825 54.000 0.012 0.000 0.826 951 D CB -0.025 40.766 40.800 -0.015 0.000 0.973 951 D HN 0.016 nan 8.370 nan 0.000 0.460 952 L N 0.050 121.281 121.223 0.013 0.000 2.265 952 L HA -0.073 4.265 4.340 -0.003 0.000 0.215 952 L C 1.858 178.765 176.870 0.062 0.000 1.117 952 L CA 0.884 55.719 54.840 -0.009 0.000 0.782 952 L CB -0.685 41.377 42.059 0.005 0.000 0.914 952 L HN 0.032 nan 8.230 nan 0.000 0.441 953 F N 0.772 120.708 119.950 -0.024 0.000 2.039 953 F HA -0.229 4.297 4.527 -0.002 0.000 0.294 953 F C 2.782 178.507 175.800 -0.124 0.000 1.130 953 F CA 1.941 59.922 58.000 -0.032 0.000 1.189 953 F CB -1.012 37.980 39.000 -0.014 0.000 0.983 953 F HN 0.250 nan 8.300 nan 0.000 0.471 954 T N -0.861 113.551 114.554 -0.237 0.000 2.721 954 T HA -0.346 4.003 4.350 -0.003 0.000 0.268 954 T C 2.134 176.672 174.700 -0.271 0.000 1.038 954 T CA 1.978 63.878 62.100 -0.332 0.000 1.145 954 T CB -0.851 67.944 68.868 -0.122 0.000 0.858 954 T HN 0.478 nan 8.240 nan 0.000 0.459 955 K N 1.687 121.979 120.400 -0.181 0.000 2.002 955 K HA -0.022 4.297 4.320 -0.003 0.000 0.209 955 K C 2.685 179.233 176.600 -0.086 0.000 1.048 955 K CA 1.417 57.612 56.287 -0.154 0.000 0.930 955 K CB -0.799 31.564 32.500 -0.230 0.000 0.714 955 K HN 0.415 nan 8.250 nan 0.000 0.438 956 A N 0.969 123.739 122.820 -0.083 0.000 1.933 956 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 956 A C 2.269 179.945 177.584 0.154 0.000 1.175 956 A CA 1.696 53.849 52.037 0.193 0.000 0.628 956 A CB -0.658 18.485 19.000 0.238 0.000 0.814 956 A HN 0.213 nan 8.150 nan 0.000 0.444 957 V N 0.674 120.305 119.914 -0.472 0.000 2.220 957 V HA -0.315 3.803 4.120 -0.003 0.000 0.246 957 V C 2.570 178.647 176.094 -0.029 0.000 1.049 957 V CA 2.412 64.357 62.300 -0.591 0.000 1.003 957 V CB -0.747 30.527 31.823 -0.914 0.000 0.634 957 V HN 0.702 nan 8.190 nan 0.000 0.444 958 K N -0.458 119.918 120.400 -0.041 0.000 2.211 958 K HA -0.283 4.035 4.320 -0.003 0.000 0.204 958 K C 2.144 178.842 176.600 0.164 0.000 1.047 958 K CA 1.997 58.315 56.287 0.051 0.000 0.935 958 K CB -0.314 32.198 32.500 0.021 0.000 0.728 958 K HN 0.640 nan 8.250 nan 0.000 0.452 959 H N -0.950 118.233 119.070 0.188 0.000 2.521 959 H HA -0.066 4.488 4.556 -0.003 0.000 0.286 959 H C 0.321 175.698 175.328 0.081 0.000 1.034 959 H CA 1.336 57.511 56.048 0.211 0.000 1.278 959 H CB 0.051 30.086 29.762 0.455 0.000 1.386 959 H HN 0.145 nan 8.280 nan 0.000 0.567 960 F N -1.399 118.609 119.950 0.096 0.000 2.668 960 F HA 0.318 4.843 4.527 -0.003 0.000 0.301 960 F C 1.801 177.621 175.800 0.034 0.000 1.106 960 F CA 0.445 58.476 58.000 0.051 0.000 1.289 960 F CB 0.945 40.080 39.000 0.225 0.000 1.006 960 F HN 0.297 nan 8.300 nan 0.000 0.535 961 G N -0.766 108.113 108.800 0.130 0.000 2.284 961 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.230 961 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.230 961 G C 0.375 175.332 174.900 0.095 0.000 1.021 961 G CA -0.316 44.832 45.100 0.081 0.000 0.619 961 G HN 0.167 nan 8.290 nan 0.000 0.510 962 E N 2.168 122.457 120.200 0.148 0.000 2.481 962 E HA 0.199 4.547 4.350 -0.003 0.000 0.263 962 E C 0.732 177.357 176.600 0.041 0.000 0.992 962 E CA 0.281 56.745 56.400 0.107 0.000 0.938 962 E CB 0.308 30.109 29.700 0.169 0.000 0.933 962 E HN 0.689 nan 8.360 nan 0.000 0.453 963 E N 0.811 121.027 120.200 0.027 0.000 2.360 963 E HA 0.259 4.608 4.350 -0.003 0.000 0.269 963 E C 0.065 176.654 176.600 -0.019 0.000 1.022 963 E CA -0.357 56.047 56.400 0.007 0.000 0.887 963 E CB 0.702 30.410 29.700 0.013 0.000 0.990 963 E HN 0.524 nan 8.360 nan 0.000 0.426 964 A N 2.559 125.363 122.820 -0.028 0.000 2.644 964 A HA 0.068 4.386 4.320 -0.003 0.000 0.230 964 A C 1.466 179.032 177.584 -0.031 0.000 1.080 964 A CA 0.604 52.614 52.037 -0.045 0.000 0.773 964 A CB -0.479 18.504 19.000 -0.027 0.000 1.007 964 A HN 0.916 nan 8.150 nan 0.000 0.512 965 G N 0.379 109.161 108.800 -0.030 0.000 2.465 965 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.324 965 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.324 965 G C 0.730 175.648 174.900 0.031 0.000 0.847 965 G CA 1.230 46.338 45.100 0.013 0.000 0.858 965 G HN 0.698 nan 8.290 nan 0.000 0.505 966 K N -1.018 119.397 120.400 0.025 0.000 2.374 966 K HA 0.386 4.705 4.320 -0.003 0.000 0.202 966 K C 0.568 177.206 176.600 0.063 0.000 1.040 966 K CA -0.196 56.115 56.287 0.039 0.000 1.085 966 K CB 0.828 33.345 32.500 0.028 0.000 0.873 966 K HN 0.576 nan 8.250 nan 0.000 0.539 967 I N 0.841 121.465 120.570 0.089 0.000 2.686 967 I HA 0.173 4.341 4.170 -0.003 0.000 0.295 967 I C -1.124 175.143 176.117 0.250 0.000 1.114 967 I CA -0.641 60.749 61.300 0.149 0.000 1.038 967 I CB 1.905 40.010 38.000 0.176 0.000 1.238 967 I HN -0.126 nan 8.210 nan 0.000 0.420 968 Q N 6.341 126.272 119.800 0.217 0.000 2.204 968 Q HA 0.396 4.734 4.340 -0.003 0.000 0.254 968 Q C -2.160 173.927 176.000 0.145 0.000 0.981 968 Q CA -1.764 54.131 55.803 0.152 0.000 0.897 968 Q CB 1.490 30.270 28.738 0.069 0.000 1.273 968 Q HN 0.408 nan 8.270 nan 0.000 0.464 969 P HA -0.243 nan 4.420 nan 0.000 0.214 969 P C 0.500 177.989 177.300 0.316 0.000 1.163 969 P CA 2.039 65.169 63.100 0.051 0.000 0.889 969 P CB 0.083 31.721 31.700 -0.102 0.000 0.790 970 D N -0.347 120.151 120.400 0.163 0.000 2.170 970 D HA -0.255 4.384 4.640 -0.003 0.000 0.193 970 D C 1.882 178.275 176.300 0.155 0.000 1.004 970 D CA 1.618 55.707 54.000 0.148 0.000 0.860 970 D CB -1.073 39.773 40.800 0.078 0.000 0.931 970 D HN 0.329 nan 8.370 nan 0.000 0.448 971 E N -1.169 119.118 120.200 0.145 0.000 2.060 971 E HA -0.091 4.257 4.350 -0.003 0.000 0.189 971 E C 1.763 178.421 176.600 0.097 0.000 0.974 971 E CA -0.005 56.459 56.400 0.106 0.000 0.808 971 E CB -0.227 29.531 29.700 0.097 0.000 0.768 971 E HN 0.272 nan 8.360 nan 0.000 0.453 972 F N 0.884 120.828 119.950 -0.011 0.000 2.011 972 F HA -0.237 4.288 4.527 -0.003 0.000 0.296 972 F C 1.797 177.472 175.800 -0.209 0.000 1.144 972 F CA 1.946 59.857 58.000 -0.148 0.000 1.185 972 F CB -0.649 38.285 39.000 -0.109 0.000 0.961 972 F HN 0.037 nan 8.300 nan 0.000 0.485 973 F N 0.481 120.622 119.950 0.318 0.000 2.408 973 F HA -0.002 4.523 4.527 -0.002 0.000 0.300 973 F C 2.528 178.397 175.800 0.115 0.000 1.090 973 F CA 0.763 58.921 58.000 0.263 0.000 1.427 973 F CB -1.335 37.832 39.000 0.278 0.000 1.070 973 F HN 0.124 nan 8.300 nan 0.000 0.549 974 G N 1.241 110.142 108.800 0.167 0.000 2.480 974 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.216 974 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.216 974 G C 1.719 176.614 174.900 -0.009 0.000 1.200 974 G CA 1.252 46.404 45.100 0.086 0.000 0.782 974 G HN 0.365 nan 8.290 nan 0.000 0.554 975 I N -0.116 120.346 120.570 -0.181 0.000 2.181 975 I HA -0.274 3.894 4.170 -0.003 0.000 0.247 975 I C 2.607 178.560 176.117 -0.273 0.000 1.081 975 I CA 1.396 62.507 61.300 -0.316 0.000 1.340 975 I CB -0.441 37.201 38.000 -0.596 0.000 1.036 975 I HN 0.136 nan 8.210 nan 0.000 0.417 976 F N 0.712 120.621 119.950 -0.069 0.000 2.128 976 F HA -0.199 4.326 4.527 -0.003 0.000 0.295 976 F C 2.366 178.240 175.800 0.124 0.000 1.100 976 F CA 1.595 59.613 58.000 0.031 0.000 1.260 976 F CB -0.501 38.490 39.000 -0.015 0.000 1.009 976 F HN 0.058 nan 8.300 nan 0.000 0.476 977 D N 0.143 120.706 120.400 0.273 0.000 2.104 977 D HA -0.253 4.385 4.640 -0.003 0.000 0.194 977 D C 2.148 178.518 176.300 0.116 0.000 0.994 977 D CA 1.463 55.571 54.000 0.179 0.000 0.830 977 D CB -0.225 40.665 40.800 0.150 0.000 0.959 977 D HN 0.297 nan 8.370 nan 0.000 0.452 978 Q N -1.368 118.488 119.800 0.093 0.000 2.124 978 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 978 Q C 1.981 178.023 176.000 0.070 0.000 0.977 978 Q CA 1.041 56.878 55.803 0.056 0.000 0.850 978 Q CB -0.313 28.445 28.738 0.034 0.000 0.901 978 Q HN 0.397 nan 8.270 nan 0.000 0.429 979 F N 0.919 120.862 119.950 -0.011 0.000 2.102 979 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 979 F C 1.747 177.559 175.800 0.019 0.000 1.105 979 F CA 1.271 59.269 58.000 -0.004 0.000 1.239 979 F CB -0.322 38.688 39.000 0.017 0.000 0.991 979 F HN 0.054 nan 8.300 nan 0.000 0.474 980 L N -0.159 121.056 121.223 -0.015 0.000 2.129 980 L HA -0.282 4.057 4.340 -0.003 0.000 0.212 980 L C 2.450 179.224 176.870 -0.160 0.000 1.087 980 L CA 1.472 56.255 54.840 -0.095 0.000 0.757 980 L CB -0.791 41.299 42.059 0.051 0.000 0.896 980 L HN 0.317 nan 8.230 nan 0.000 0.434 981 Q N -0.344 119.391 119.800 -0.108 0.000 1.916 981 Q HA -0.188 4.151 4.340 -0.003 0.000 0.203 981 Q C 2.446 178.346 176.000 -0.166 0.000 0.983 981 Q CA 1.519 57.263 55.803 -0.098 0.000 0.846 981 Q CB -0.395 28.313 28.738 -0.050 0.000 0.909 981 Q HN 0.515 nan 8.270 nan 0.000 0.427 982 A N 0.499 123.204 122.820 -0.191 0.000 2.023 982 A HA -0.238 4.080 4.320 -0.003 0.000 0.223 982 A C 2.291 179.680 177.584 -0.325 0.000 1.180 982 A CA 1.974 53.875 52.037 -0.227 0.000 0.659 982 A CB -0.952 17.925 19.000 -0.205 0.000 0.817 982 A HN 0.255 nan 8.150 nan 0.000 0.466 983 V N -1.277 118.367 119.914 -0.451 0.000 2.302 983 V HA -0.150 3.968 4.120 -0.003 0.000 0.243 983 V C 2.733 178.687 176.094 -0.234 0.000 1.036 983 V CA 2.134 64.181 62.300 -0.423 0.000 1.020 983 V CB -0.657 30.845 31.823 -0.535 0.000 0.657 983 V HN 0.668 nan 8.190 nan 0.000 0.453 984 S N 0.298 115.891 115.700 -0.178 0.000 2.370 984 S HA -0.239 4.229 4.470 -0.003 0.000 0.226 984 S C 1.986 176.540 174.600 -0.076 0.000 1.033 984 S CA 2.014 60.153 58.200 -0.100 0.000 1.011 984 S CB -0.308 62.849 63.200 -0.072 0.000 0.852 984 S HN 0.842 nan 8.310 nan 0.000 0.457 985 E N 0.515 120.665 120.200 -0.083 0.000 2.285 985 E HA 0.060 4.408 4.350 -0.003 0.000 0.194 985 E C 2.084 178.670 176.600 -0.023 0.000 0.997 985 E CA 0.859 57.233 56.400 -0.043 0.000 0.845 985 E CB -0.326 29.353 29.700 -0.035 0.000 0.782 985 E HN 0.568 nan 8.360 nan 0.000 0.491 986 A N 2.425 125.183 122.820 -0.104 0.000 1.898 986 A HA -0.123 4.195 4.320 -0.003 0.000 0.214 986 A C 2.210 179.797 177.584 0.005 0.000 1.183 986 A CA 1.388 53.332 52.037 -0.155 0.000 0.622 986 A CB -0.406 18.258 19.000 -0.560 0.000 0.824 986 A HN 0.199 nan 8.150 nan 0.000 0.444 987 K N -0.321 120.048 120.400 -0.052 0.000 2.063 987 K HA -0.250 4.068 4.320 -0.003 0.000 0.208 987 K C 2.212 178.824 176.600 0.019 0.000 1.048 987 K CA 1.945 58.223 56.287 -0.015 0.000 0.928 987 K CB -0.188 32.289 32.500 -0.038 0.000 0.713 987 K HN 0.611 nan 8.250 nan 0.000 0.442 988 Q N 0.362 120.171 119.800 0.015 0.000 2.062 988 Q HA -0.134 4.205 4.340 -0.003 0.000 0.196 988 Q C 1.758 177.783 176.000 0.041 0.000 0.967 988 Q CA 1.380 57.195 55.803 0.021 0.000 0.832 988 Q CB 0.109 28.853 28.738 0.010 0.000 0.899 988 Q HN 0.391 nan 8.270 nan 0.000 0.442 989 E N 0.249 120.493 120.200 0.073 0.000 2.171 989 E HA -0.206 4.143 4.350 -0.003 0.000 0.197 989 E C 1.791 178.429 176.600 0.064 0.000 0.997 989 E CA 0.876 57.323 56.400 0.079 0.000 0.810 989 E CB -0.027 29.768 29.700 0.158 0.000 0.738 989 E HN 0.370 nan 8.360 nan 0.000 0.467 990 N N 0.746 119.518 118.700 0.121 0.000 2.244 990 N HA -0.168 4.570 4.740 -0.003 0.000 0.183 990 N C 1.679 177.211 175.510 0.038 0.000 1.016 990 N CA 0.824 53.927 53.050 0.088 0.000 0.866 990 N CB -0.036 38.518 38.487 0.112 0.000 0.980 990 N HN 0.321 nan 8.380 nan 0.000 0.430 991 E N 0.662 120.881 120.200 0.031 0.000 2.107 991 E HA -0.078 4.271 4.350 -0.003 0.000 0.191 991 E C 1.158 177.764 176.600 0.010 0.000 0.982 991 E CA 0.688 57.098 56.400 0.017 0.000 0.809 991 E CB 0.144 29.852 29.700 0.014 0.000 0.756 991 E HN 0.283 nan 8.360 nan 0.000 0.459 992 N N 1.102 119.807 118.700 0.009 0.000 2.104 992 N HA -0.224 4.515 4.740 -0.003 0.000 0.190 992 N C 1.891 177.398 175.510 -0.004 0.000 1.024 992 N CA 1.450 54.501 53.050 0.001 0.000 0.853 992 N CB -0.520 37.966 38.487 -0.001 0.000 1.008 992 N HN 0.332 nan 8.380 nan 0.000 0.424 993 M N 0.818 120.412 119.600 -0.009 0.000 2.159 993 M HA -0.081 4.398 4.480 -0.003 0.000 0.263 993 M C 2.103 178.401 176.300 -0.003 0.000 1.063 993 M CA 1.314 56.605 55.300 -0.015 0.000 1.110 993 M CB 0.005 32.588 32.600 -0.027 0.000 1.374 993 M HN 0.010 nan 8.290 nan 0.000 0.411 994 R N 0.918 121.420 120.500 0.003 0.000 2.189 994 R HA -0.145 4.193 4.340 -0.003 0.000 0.223 994 R C 1.823 178.126 176.300 0.005 0.000 1.092 994 R CA 1.613 57.717 56.100 0.007 0.000 0.989 994 R CB 0.019 30.325 30.300 0.010 0.000 0.876 994 R HN 0.574 nan 8.270 nan 0.000 0.457 995 K N 0.010 120.412 120.400 0.003 0.000 2.078 995 K HA -0.038 4.281 4.320 -0.003 0.000 0.203 995 K C 2.030 178.631 176.600 0.000 0.000 1.043 995 K CA 0.479 56.768 56.287 0.002 0.000 0.960 995 K CB -0.436 32.065 32.500 0.001 0.000 0.761 995 K HN -0.140 nan 8.250 nan 0.000 0.448 996 K N 2.199 122.598 120.400 -0.002 0.000 2.113 996 K HA -0.231 4.087 4.320 -0.003 0.000 0.208 996 K C 2.196 178.795 176.600 -0.002 0.000 1.047 996 K CA 1.673 57.958 56.287 -0.003 0.000 0.928 996 K CB -0.089 32.407 32.500 -0.007 0.000 0.716 996 K HN 0.155 nan 8.250 nan 0.000 0.446 997 K N 1.485 121.885 120.400 -0.000 0.000 2.032 997 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 997 K C 1.629 178.231 176.600 0.003 0.000 1.048 997 K CA 1.835 58.123 56.287 0.002 0.000 0.927 997 K CB -0.284 32.219 32.500 0.005 0.000 0.712 997 K HN 0.331 nan 8.250 nan 0.000 0.441 998 E N 0.719 120.921 120.200 0.003 0.000 2.023 998 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 998 E C 2.035 178.637 176.600 0.003 0.000 1.003 998 E CA 1.432 57.834 56.400 0.004 0.000 0.809 998 E CB -0.225 29.477 29.700 0.003 0.000 0.755 998 E HN 0.421 nan 8.360 nan 0.000 0.449 999 E N 1.591 121.792 120.200 0.002 0.000 2.114 999 E HA -0.294 4.054 4.350 -0.003 0.000 0.199 999 E C 1.957 178.557 176.600 0.001 0.000 1.008 999 E CA 1.533 57.934 56.400 0.001 0.000 0.810 999 E CB -0.181 29.518 29.700 0.000 0.000 0.739 999 E HN 0.303 nan 8.360 nan 0.000 0.456 1000 E N 0.940 121.141 120.200 0.001 0.000 2.085 1000 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 1000 E C 1.903 178.504 176.600 0.002 0.000 0.994 1000 E CA 1.607 58.008 56.400 0.001 0.000 0.801 1000 E CB -0.303 29.397 29.700 0.001 0.000 0.743 1000 E HN 0.481 nan 8.360 nan 0.000 0.453 1001 E N 0.762 120.964 120.200 0.003 0.000 2.427 1001 E HA -0.113 4.236 4.350 -0.003 0.000 0.196 1001 E C 0.547 177.148 176.600 0.003 0.000 1.028 1001 E CA 0.192 56.594 56.400 0.003 0.000 0.864 1001 E CB -0.109 29.594 29.700 0.005 0.000 0.813 1001 E HN 0.189 nan 8.360 nan 0.000 0.514 1002 R N 0.000 120.501 120.500 0.002 0.000 2.786 1002 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 1002 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1002 R CB 0.000 30.301 30.300 0.001 0.000 0.687 1002 R HN 0.000 nan 8.270 nan 0.000 0.535