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 1iyi_1_D DATA FIRST_RESID 602 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 602 P HA 0.000 nan 4.420 nan 0.000 0.216 602 P C 0.000 177.003 177.300 -0.495 0.000 1.155 602 P CA 0.000 62.877 63.100 -0.371 0.000 0.800 602 P CB 0.000 31.354 31.700 -0.576 0.000 0.726 603 N N 1.116 119.590 118.700 -0.376 0.000 2.402 603 N HA 0.242 4.989 4.740 0.011 0.000 0.252 603 N C -1.346 174.005 175.510 -0.265 0.000 1.118 603 N CA 0.125 53.033 53.050 -0.236 0.000 0.945 603 N CB 0.006 38.419 38.487 -0.124 0.000 1.147 603 N HN 0.298 nan 8.380 nan 0.000 0.495 604 Y N 2.132 122.428 120.300 -0.007 0.000 2.341 604 Y HA 0.356 4.912 4.550 0.010 0.000 0.337 604 Y C 0.413 176.350 175.900 0.061 0.000 1.014 604 Y CA -0.891 57.223 58.100 0.023 0.000 1.111 604 Y CB 1.688 40.093 38.460 -0.091 0.000 1.194 604 Y HN 0.306 nan 8.280 nan 0.000 0.462 605 K N 4.294 124.869 120.400 0.292 0.000 2.613 605 K HA 0.414 4.741 4.320 0.011 0.000 0.248 605 K C -2.115 174.655 176.600 0.283 0.000 0.959 605 K CA -0.825 55.604 56.287 0.237 0.000 0.855 605 K CB 1.143 33.720 32.500 0.129 0.000 1.143 605 K HN 0.635 nan 8.250 nan 0.000 0.437 606 L N 3.465 124.904 121.223 0.360 0.000 2.275 606 L HA 0.480 4.826 4.340 0.011 0.000 0.288 606 L C -1.061 175.992 176.870 0.305 0.000 1.046 606 L CA 0.457 55.490 54.840 0.322 0.000 0.805 606 L CB 1.743 44.027 42.059 0.375 0.000 1.193 606 L HN 0.578 nan 8.230 nan 0.000 0.426 607 T N 5.221 119.926 114.554 0.251 0.000 2.792 607 T HA 0.585 4.941 4.350 0.011 0.000 0.280 607 T C -1.490 173.322 174.700 0.187 0.000 0.990 607 T CA -0.176 62.074 62.100 0.250 0.000 0.960 607 T CB 0.915 69.954 68.868 0.284 0.000 0.939 607 T HN 0.546 nan 8.240 nan 0.000 0.439 608 Y N 1.698 121.934 120.300 -0.106 0.000 2.788 608 Y HA 0.552 5.108 4.550 0.011 0.000 0.335 608 Y C -1.536 174.187 175.900 -0.296 0.000 1.287 608 Y CA -2.192 55.764 58.100 -0.240 0.000 1.068 608 Y CB 0.735 39.151 38.460 -0.073 0.000 1.340 608 Y HN 0.607 nan 8.280 nan 0.000 0.449 609 F N 1.460 120.869 119.950 -0.901 0.000 2.426 609 F HA 0.168 4.702 4.527 0.011 0.000 0.309 609 F C 0.839 176.453 175.800 -0.310 0.000 1.246 609 F CA -0.084 57.538 58.000 -0.631 0.000 1.229 609 F CB 0.297 38.822 39.000 -0.792 0.000 1.255 609 F HN 0.473 nan 8.300 nan 0.000 0.558 610 N N 2.539 121.263 118.700 0.040 0.000 2.968 610 N HA 0.283 5.030 4.740 0.011 0.000 0.271 610 N C -1.327 174.213 175.510 0.049 0.000 1.174 610 N CA -0.052 53.027 53.050 0.049 0.000 1.096 610 N CB -0.400 38.102 38.487 0.026 0.000 1.403 610 N HN 0.568 nan 8.380 nan 0.000 0.522 611 M N -0.869 118.801 119.600 0.118 0.000 2.956 611 M HA 0.363 4.850 4.480 0.011 0.000 0.272 611 M C -0.156 176.292 176.300 0.247 0.000 1.132 611 M CA -0.945 54.427 55.300 0.120 0.000 0.805 611 M CB 1.482 34.105 32.600 0.038 0.000 1.639 611 M HN -0.140 nan 8.290 nan 0.000 0.520 612 R N 0.916 121.520 120.500 0.173 0.000 2.061 612 R HA 0.223 4.570 4.340 0.011 0.000 0.230 612 R C 1.380 177.783 176.300 0.172 0.000 1.140 612 R CA 1.845 58.052 56.100 0.178 0.000 0.940 612 R CB -0.872 29.486 30.300 0.097 0.000 0.839 612 R HN 1.025 nan 8.270 nan 0.000 0.429 613 G N 1.041 109.906 108.800 0.108 0.000 2.632 613 G HA2 -0.404 3.562 3.960 0.011 0.000 0.322 613 G HA3 -0.404 3.562 3.960 0.011 0.000 0.322 613 G C 0.480 175.340 174.900 -0.067 0.000 1.326 613 G CA 0.911 46.057 45.100 0.077 0.000 0.986 613 G HN 0.418 nan 8.290 nan 0.000 0.541 614 R N 0.764 121.165 120.500 -0.165 0.000 2.299 614 R HA 0.342 4.689 4.340 0.011 0.000 0.197 614 R C 2.633 178.671 176.300 -0.435 0.000 0.971 614 R CA 0.939 56.895 56.100 -0.239 0.000 1.030 614 R CB -0.110 30.105 30.300 -0.142 0.000 0.932 614 R HN 0.524 nan 8.270 nan 0.000 0.477 615 A N 0.526 122.899 122.820 -0.745 0.000 2.095 615 A HA -0.032 4.294 4.320 0.011 0.000 0.212 615 A C 1.801 179.258 177.584 -0.210 0.000 1.162 615 A CA 0.319 52.030 52.037 -0.543 0.000 0.753 615 A CB 0.127 18.726 19.000 -0.669 0.000 0.840 615 A HN 0.090 nan 8.150 nan 0.000 0.468 616 E N 0.314 120.451 120.200 -0.104 0.000 2.130 616 E HA -0.208 4.149 4.350 0.011 0.000 0.196 616 E C 1.562 178.104 176.600 -0.098 0.000 0.998 616 E CA 1.380 57.783 56.400 0.005 0.000 0.806 616 E CB -0.360 29.345 29.700 0.009 0.000 0.738 616 E HN 0.520 nan 8.360 nan 0.000 0.459 617 I N 0.082 120.592 120.570 -0.101 0.000 2.361 617 I HA -0.187 3.990 4.170 0.011 0.000 0.251 617 I C 1.865 177.909 176.117 -0.122 0.000 1.133 617 I CA 1.207 62.477 61.300 -0.050 0.000 1.413 617 I CB -0.129 37.923 38.000 0.085 0.000 1.073 617 I HN 0.196 nan 8.210 nan 0.000 0.424 618 I N 0.006 120.423 120.570 -0.254 0.000 2.286 618 I HA -0.234 3.943 4.170 0.011 0.000 0.245 618 I C 2.529 178.304 176.117 -0.571 0.000 1.104 618 I CA 0.982 61.983 61.300 -0.500 0.000 1.397 618 I CB -0.463 37.233 38.000 -0.508 0.000 1.072 618 I HN 0.136 nan 8.210 nan 0.000 0.417 619 R N -0.282 120.022 120.500 -0.326 0.000 2.096 619 R HA -0.184 4.163 4.340 0.011 0.000 0.235 619 R C 2.293 178.370 176.300 -0.371 0.000 1.127 619 R CA 1.422 57.297 56.100 -0.375 0.000 0.968 619 R CB -0.426 29.725 30.300 -0.247 0.000 0.861 619 R HN 0.293 nan 8.270 nan 0.000 0.440 620 Y N 0.927 121.010 120.300 -0.361 0.000 2.200 620 Y HA -0.091 4.466 4.550 0.011 0.000 0.290 620 Y C 2.170 178.004 175.900 -0.110 0.000 1.137 620 Y CA 0.574 58.501 58.100 -0.288 0.000 1.163 620 Y CB -0.328 37.965 38.460 -0.278 0.000 0.988 620 Y HN -0.034 nan 8.280 nan 0.000 0.518 621 I N -1.429 119.195 120.570 0.090 0.000 2.179 621 I HA -0.353 3.824 4.170 0.011 0.000 0.242 621 I C 2.141 178.262 176.117 0.007 0.000 1.088 621 I CA 1.495 62.830 61.300 0.058 0.000 1.357 621 I CB -0.601 37.239 38.000 -0.267 0.000 1.051 621 I HN 0.111 nan 8.210 nan 0.000 0.409 622 F N 0.785 120.600 119.950 -0.224 0.000 2.126 622 F HA -0.285 4.249 4.527 0.011 0.000 0.299 622 F C 2.688 178.425 175.800 -0.105 0.000 1.096 622 F CA 0.794 58.630 58.000 -0.274 0.000 1.255 622 F CB -0.328 38.288 39.000 -0.640 0.000 0.997 622 F HN 0.067 nan 8.300 nan 0.000 0.479 623 A N -0.420 122.440 122.820 0.066 0.000 1.858 623 A HA -0.288 4.039 4.320 0.011 0.000 0.216 623 A C 1.902 179.549 177.584 0.104 0.000 1.190 623 A CA 1.616 53.680 52.037 0.046 0.000 0.617 623 A CB -1.474 17.482 19.000 -0.074 0.000 0.827 623 A HN 0.511 nan 8.150 nan 0.000 0.443 624 Y N 0.492 120.820 120.300 0.048 0.000 2.165 624 Y HA -0.129 4.428 4.550 0.011 0.000 0.286 624 Y C 1.793 177.751 175.900 0.097 0.000 1.155 624 Y CA 1.937 60.109 58.100 0.119 0.000 1.164 624 Y CB -0.177 38.471 38.460 0.314 0.000 0.978 624 Y HN 0.204 nan 8.280 nan 0.000 0.513 625 L N 0.090 121.415 121.223 0.170 0.000 2.599 625 L HA -0.019 4.327 4.340 0.011 0.000 0.230 625 L C 0.442 177.329 176.870 0.028 0.000 1.141 625 L CA 0.952 55.836 54.840 0.075 0.000 0.877 625 L CB -0.427 41.709 42.059 0.129 0.000 1.009 625 L HN 0.185 nan 8.230 nan 0.000 0.447 626 D N 1.126 121.546 120.400 0.034 0.000 2.716 626 D HA -0.214 4.433 4.640 0.011 0.000 0.239 626 D C -0.359 175.974 176.300 0.055 0.000 1.125 626 D CA 0.570 54.589 54.000 0.031 0.000 0.681 626 D CB -1.055 39.740 40.800 -0.009 0.000 1.070 626 D HN 0.244 nan 8.370 nan 0.000 0.432 627 I N 1.423 122.046 120.570 0.089 0.000 2.339 627 I HA 0.169 4.346 4.170 0.011 0.000 0.290 627 I C 0.808 176.934 176.117 0.016 0.000 0.994 627 I CA -0.928 60.412 61.300 0.067 0.000 1.191 627 I CB 1.444 39.511 38.000 0.112 0.000 1.343 627 I HN -0.082 nan 8.210 nan 0.000 0.458 628 Q N 6.339 126.151 119.800 0.019 0.000 2.327 628 Q HA 0.332 4.678 4.340 0.011 0.000 0.254 628 Q C -1.055 174.938 176.000 -0.011 0.000 0.952 628 Q CA 0.063 55.866 55.803 0.001 0.000 0.884 628 Q CB 1.601 30.331 28.738 -0.014 0.000 1.224 628 Q HN 0.641 nan 8.270 nan 0.000 0.422 629 Y N -2.675 117.467 120.300 -0.263 0.000 2.677 629 Y HA 0.394 4.951 4.550 0.012 0.000 0.334 629 Y C -1.027 174.807 175.900 -0.111 0.000 1.196 629 Y CA -1.228 56.708 58.100 -0.272 0.000 1.059 629 Y CB 1.251 39.278 38.460 -0.722 0.000 1.315 629 Y HN 0.511 nan 8.280 nan 0.000 0.455 630 E N 1.750 121.915 120.200 -0.059 0.000 2.130 630 E HA 0.102 4.459 4.350 0.011 0.000 0.284 630 E C -1.280 175.335 176.600 0.026 0.000 1.018 630 E CA -0.534 55.820 56.400 -0.077 0.000 0.817 630 E CB 0.654 30.371 29.700 0.029 0.000 1.078 630 E HN 0.647 nan 8.360 nan 0.000 0.396 631 D N 3.799 124.125 120.400 -0.123 0.000 2.517 631 D HA 0.023 4.669 4.640 0.011 0.000 0.220 631 D C -0.881 175.539 176.300 0.201 0.000 1.158 631 D CA -0.323 53.752 54.000 0.125 0.000 0.992 631 D CB -0.257 40.579 40.800 0.059 0.000 1.058 631 D HN 0.409 nan 8.370 nan 0.000 0.516 632 H N 2.721 121.875 119.070 0.140 0.000 2.944 632 H HA 0.304 4.867 4.556 0.011 0.000 0.278 632 H C -0.356 175.044 175.328 0.120 0.000 1.083 632 H CA -0.088 56.026 56.048 0.110 0.000 1.479 632 H CB 0.167 29.989 29.762 0.099 0.000 1.486 632 H HN 0.136 nan 8.280 nan 0.000 0.493 633 R N 6.386 126.729 120.500 -0.261 0.000 2.288 633 R HA 0.298 4.644 4.340 0.011 0.000 0.326 633 R C -0.029 176.056 176.300 -0.358 0.000 0.959 633 R CA -0.753 55.220 56.100 -0.212 0.000 0.834 633 R CB 1.025 31.312 30.300 -0.023 0.000 1.157 633 R HN 0.674 nan 8.270 nan 0.000 0.470 634 I N -1.367 118.992 120.570 -0.350 0.000 2.713 634 I HA 0.471 4.647 4.170 0.011 0.000 0.300 634 I C -0.031 176.080 176.117 -0.009 0.000 1.009 634 I CA -0.779 60.401 61.300 -0.200 0.000 1.305 634 I CB 1.310 39.233 38.000 -0.129 0.000 1.430 634 I HN 0.336 nan 8.210 nan 0.000 0.546 635 E N 2.547 122.785 120.200 0.063 0.000 2.231 635 E HA 0.157 4.514 4.350 0.011 0.000 0.277 635 E C 0.516 177.233 176.600 0.194 0.000 0.999 635 E CA -0.424 56.040 56.400 0.107 0.000 0.827 635 E CB 1.343 31.088 29.700 0.075 0.000 1.101 635 E HN 0.611 nan 8.360 nan 0.000 0.393 636 Q N 2.573 122.488 119.800 0.192 0.000 2.197 636 Q HA -0.284 4.063 4.340 0.011 0.000 0.211 636 Q C 1.566 177.720 176.000 0.256 0.000 0.993 636 Q CA 1.910 57.861 55.803 0.247 0.000 0.883 636 Q CB -0.411 28.373 28.738 0.077 0.000 0.916 636 Q HN 0.677 nan 8.270 nan 0.000 0.418 637 A N 1.186 124.104 122.820 0.163 0.000 1.978 637 A HA -0.171 4.156 4.320 0.011 0.000 0.220 637 A C 1.342 179.016 177.584 0.150 0.000 1.170 637 A CA 1.703 53.819 52.037 0.133 0.000 0.636 637 A CB -0.146 18.907 19.000 0.089 0.000 0.810 637 A HN 0.263 nan 8.150 nan 0.000 0.448 638 D N -2.175 118.334 120.400 0.182 0.000 2.363 638 D HA -0.006 4.640 4.640 0.011 0.000 0.214 638 D C 1.255 177.707 176.300 0.253 0.000 1.093 638 D CA -0.288 53.816 54.000 0.173 0.000 0.837 638 D CB -0.260 40.629 40.800 0.150 0.000 0.948 638 D HN 0.812 nan 8.370 nan 0.000 0.507 639 W N 2.130 123.480 121.300 0.083 0.000 2.408 639 W HA -0.072 4.594 4.660 0.010 0.000 0.311 639 W C -1.303 175.255 176.519 0.064 0.000 1.190 639 W CA 0.483 57.877 57.345 0.081 0.000 1.321 639 W CB -0.765 28.816 29.460 0.201 0.000 1.143 639 W HN -0.047 nan 8.180 nan 0.000 0.501 640 P HA -0.292 nan 4.420 nan 0.000 0.217 640 P C 1.200 178.335 177.300 -0.275 0.000 1.158 640 P CA 2.789 65.717 63.100 -0.287 0.000 0.887 640 P CB -0.275 31.374 31.700 -0.085 0.000 0.792 641 E N -0.357 119.764 120.200 -0.132 0.000 2.028 641 E HA -0.153 4.204 4.350 0.011 0.000 0.191 641 E C 1.908 178.431 176.600 -0.128 0.000 0.988 641 E CA 1.229 57.571 56.400 -0.096 0.000 0.799 641 E CB -1.045 28.643 29.700 -0.021 0.000 0.755 641 E HN 0.118 nan 8.360 nan 0.000 0.447 642 I N 0.776 121.292 120.570 -0.091 0.000 2.208 642 I HA -0.287 3.890 4.170 0.011 0.000 0.245 642 I C 2.632 178.610 176.117 -0.231 0.000 1.097 642 I CA 1.459 62.730 61.300 -0.048 0.000 1.363 642 I CB -0.426 37.677 38.000 0.171 0.000 1.051 642 I HN 0.170 nan 8.210 nan 0.000 0.413 643 K N 1.282 121.262 120.400 -0.701 0.000 2.074 643 K HA -0.243 4.084 4.320 0.011 0.000 0.209 643 K C 2.229 178.592 176.600 -0.394 0.000 1.048 643 K CA 2.147 57.885 56.287 -0.914 0.000 0.926 643 K CB -0.135 31.453 32.500 -1.521 0.000 0.713 643 K HN 0.415 nan 8.250 nan 0.000 0.444 644 S N -0.413 115.101 115.700 -0.310 0.000 2.469 644 S HA -0.109 4.368 4.470 0.011 0.000 0.238 644 S C 1.770 176.290 174.600 -0.133 0.000 0.998 644 S CA 1.440 59.527 58.200 -0.188 0.000 0.957 644 S CB -0.504 62.605 63.200 -0.151 0.000 0.764 644 S HN 0.546 nan 8.310 nan 0.000 0.514 645 T N -0.710 113.775 114.554 -0.116 0.000 3.060 645 T HA 0.394 4.750 4.350 0.011 0.000 0.249 645 T C 0.394 175.059 174.700 -0.057 0.000 1.079 645 T CA -0.457 61.600 62.100 -0.071 0.000 1.013 645 T CB -0.458 68.385 68.868 -0.041 0.000 0.975 645 T HN 0.337 nan 8.240 nan 0.000 0.518 646 L N 1.835 123.021 121.223 -0.061 0.000 2.292 646 L HA 0.367 4.714 4.340 0.011 0.000 0.284 646 L C -1.356 175.456 176.870 -0.097 0.000 1.065 646 L CA -2.369 52.455 54.840 -0.027 0.000 0.806 646 L CB 1.376 43.468 42.059 0.054 0.000 1.175 646 L HN -0.094 nan 8.230 nan 0.000 0.431 647 P HA -0.177 nan 4.420 nan 0.000 0.217 647 P C 0.605 177.517 177.300 -0.648 0.000 1.151 647 P CA 1.752 64.640 63.100 -0.353 0.000 0.849 647 P CB 0.129 31.674 31.700 -0.259 0.000 0.787 648 F N -3.340 116.516 119.950 -0.156 0.000 2.729 648 F HA 0.405 4.935 4.527 0.005 0.000 0.315 648 F C 1.461 177.259 175.800 -0.003 0.000 1.102 648 F CA 0.077 58.014 58.000 -0.105 0.000 1.204 648 F CB -0.133 38.750 39.000 -0.195 0.000 1.052 648 F HN -0.130 nan 8.300 nan 0.000 0.551 649 G N 1.386 110.247 108.800 0.102 0.000 2.283 649 G HA2 -0.272 3.694 3.960 0.011 0.000 0.280 649 G HA3 -0.272 3.694 3.960 0.011 0.000 0.280 649 G C 0.083 175.196 174.900 0.355 0.000 1.029 649 G CA 0.302 45.478 45.100 0.127 0.000 0.840 649 G HN 0.176 nan 8.290 nan 0.000 0.505 650 K N -0.545 120.094 120.400 0.399 0.000 2.482 650 K HA 0.764 5.091 4.320 0.011 0.000 0.257 650 K C 0.388 177.193 176.600 0.341 0.000 0.969 650 K CA -0.786 55.758 56.287 0.428 0.000 0.842 650 K CB 2.326 35.013 32.500 0.311 0.000 1.359 650 K HN 0.500 nan 8.250 nan 0.000 0.441 651 I N -1.539 119.141 120.570 0.182 0.000 3.002 651 I HA 0.589 4.766 4.170 0.011 0.000 0.310 651 I C -2.427 173.819 176.117 0.216 0.000 1.087 651 I CA -2.536 58.837 61.300 0.122 0.000 1.017 651 I CB 2.097 40.008 38.000 -0.150 0.000 1.226 651 I HN 0.295 nan 8.210 nan 0.000 0.443 652 P HA 0.373 nan 4.420 nan 0.000 0.274 652 P C -0.924 176.433 177.300 0.094 0.000 1.246 652 P CA -0.053 63.095 63.100 0.081 0.000 0.795 652 P CB 1.344 32.945 31.700 -0.165 0.000 1.006 653 I N -2.134 118.505 120.570 0.115 0.000 2.865 653 I HA 0.661 4.838 4.170 0.011 0.000 0.302 653 I C -1.431 174.755 176.117 0.115 0.000 1.140 653 I CA -1.571 59.808 61.300 0.131 0.000 1.021 653 I CB 2.254 40.354 38.000 0.167 0.000 1.233 653 I HN 0.117 nan 8.210 nan 0.000 0.427 654 L N 2.995 124.280 121.223 0.102 0.000 2.376 654 L HA 0.535 4.882 4.340 0.011 0.000 0.275 654 L C -0.865 176.092 176.870 0.145 0.000 0.987 654 L CA 0.104 55.025 54.840 0.136 0.000 0.828 654 L CB 1.891 44.011 42.059 0.102 0.000 1.249 654 L HN 0.674 nan 8.230 nan 0.000 0.409 655 E N 4.033 124.338 120.200 0.174 0.000 2.146 655 E HA 0.478 4.835 4.350 0.011 0.000 0.282 655 E C -1.195 175.503 176.600 0.164 0.000 0.989 655 E CA -0.551 55.928 56.400 0.130 0.000 0.799 655 E CB 1.873 31.631 29.700 0.097 0.000 1.088 655 E HN 0.416 nan 8.360 nan 0.000 0.397 656 V N 4.364 124.341 119.914 0.105 0.000 2.326 656 V HA 0.070 4.197 4.120 0.011 0.000 0.281 656 V C -0.337 175.732 176.094 -0.041 0.000 1.015 656 V CA -0.751 61.577 62.300 0.047 0.000 0.823 656 V CB 1.197 33.101 31.823 0.135 0.000 1.009 656 V HN 0.785 nan 8.190 nan 0.000 0.436 657 D N 4.518 124.855 120.400 -0.106 0.000 2.701 657 D HA -0.209 4.437 4.640 0.011 0.000 0.235 657 D C 1.363 177.641 176.300 -0.036 0.000 1.155 657 D CA 1.698 55.649 54.000 -0.082 0.000 0.649 657 D CB -0.999 39.749 40.800 -0.085 0.000 1.050 657 D HN 1.368 nan 8.370 nan 0.000 0.425 658 G N -1.400 107.388 108.800 -0.019 0.000 2.176 658 G HA2 -0.316 3.650 3.960 0.011 0.000 0.253 658 G HA3 -0.316 3.650 3.960 0.011 0.000 0.253 658 G C 0.277 175.180 174.900 0.004 0.000 0.979 658 G CA 0.358 45.454 45.100 -0.006 0.000 0.641 658 G HN 0.480 nan 8.290 nan 0.000 0.530 659 L N 1.681 122.907 121.223 0.005 0.000 2.296 659 L HA 0.545 4.892 4.340 0.011 0.000 0.286 659 L C 0.234 177.116 176.870 0.021 0.000 1.023 659 L CA -0.718 54.126 54.840 0.008 0.000 0.812 659 L CB 1.883 43.939 42.059 -0.005 0.000 1.223 659 L HN 0.047 nan 8.230 nan 0.000 0.421 660 T N 4.669 119.243 114.554 0.033 0.000 2.806 660 T HA 0.583 4.940 4.350 0.011 0.000 0.290 660 T C -0.057 174.681 174.700 0.065 0.000 0.966 660 T CA -0.267 61.868 62.100 0.058 0.000 1.060 660 T CB 0.759 69.670 68.868 0.072 0.000 0.927 660 T HN 0.275 nan 8.240 nan 0.000 0.485 661 L N 4.347 125.604 121.223 0.057 0.000 2.333 661 L HA 0.654 5.000 4.340 0.011 0.000 0.269 661 L C 0.230 177.173 176.870 0.120 0.000 1.010 661 L CA -1.208 53.651 54.840 0.033 0.000 0.818 661 L CB 1.703 43.685 42.059 -0.128 0.000 1.306 661 L HN 0.757 nan 8.230 nan 0.000 0.430 662 H N 0.999 120.059 119.070 -0.017 0.000 2.906 662 H HA 0.511 5.072 4.556 0.008 0.000 0.337 662 H C -1.391 173.909 175.328 -0.045 0.000 1.257 662 H CA -0.855 55.195 56.048 0.003 0.000 1.192 662 H CB 1.813 31.616 29.762 0.068 0.000 1.912 662 H HN 0.514 nan 8.280 nan 0.000 0.573 663 Q N 0.551 120.306 119.800 -0.075 0.000 2.584 663 Q HA -0.142 4.205 4.340 0.011 0.000 0.235 663 Q C 1.173 177.089 176.000 -0.140 0.000 1.360 663 Q CA 0.806 56.525 55.803 -0.141 0.000 0.626 663 Q CB -0.957 27.595 28.738 -0.310 0.000 0.753 663 Q HN 1.044 nan 8.270 nan 0.000 0.316 664 S N 1.860 117.498 115.700 -0.103 0.000 2.365 664 S HA -0.187 4.290 4.470 0.011 0.000 0.225 664 S C 1.664 176.162 174.600 -0.170 0.000 1.039 664 S CA 1.724 59.837 58.200 -0.146 0.000 1.033 664 S CB -0.099 63.017 63.200 -0.139 0.000 0.887 664 S HN 0.625 nan 8.310 nan 0.000 0.447 665 L N 1.067 122.217 121.223 -0.123 0.000 2.240 665 L HA 0.132 4.479 4.340 0.011 0.000 0.211 665 L C 3.158 179.959 176.870 -0.115 0.000 1.106 665 L CA 0.815 55.606 54.840 -0.082 0.000 0.793 665 L CB -0.844 41.207 42.059 -0.013 0.000 0.927 665 L HN 0.478 nan 8.230 nan 0.000 0.446 666 A N 0.720 123.457 122.820 -0.139 0.000 1.898 666 A HA -0.138 4.189 4.320 0.011 0.000 0.216 666 A C 2.208 179.687 177.584 -0.176 0.000 1.181 666 A CA 1.305 53.252 52.037 -0.151 0.000 0.620 666 A CB -0.502 18.375 19.000 -0.205 0.000 0.819 666 A HN 0.305 nan 8.150 nan 0.000 0.442 667 I N -0.200 120.246 120.570 -0.207 0.000 2.179 667 I HA -0.263 3.914 4.170 0.011 0.000 0.242 667 I C 2.985 178.926 176.117 -0.292 0.000 1.088 667 I CA 1.018 62.198 61.300 -0.200 0.000 1.357 667 I CB -0.371 37.506 38.000 -0.205 0.000 1.051 667 I HN 0.347 nan 8.210 nan 0.000 0.409 668 A N 0.796 123.351 122.820 -0.443 0.000 1.908 668 A HA -0.275 4.052 4.320 0.011 0.000 0.218 668 A C 2.442 179.402 177.584 -1.038 0.000 1.181 668 A CA 2.029 53.614 52.037 -0.753 0.000 0.627 668 A CB -0.699 17.816 19.000 -0.809 0.000 0.818 668 A HN 0.378 nan 8.150 nan 0.000 0.445 669 R N -2.101 117.895 120.500 -0.840 0.000 2.075 669 R HA -0.173 4.174 4.340 0.011 0.000 0.232 669 R C 2.085 178.171 176.300 -0.356 0.000 1.126 669 R CA 1.749 57.481 56.100 -0.614 0.000 0.963 669 R CB -0.505 29.688 30.300 -0.178 0.000 0.858 669 R HN 0.619 nan 8.270 nan 0.000 0.435 670 Y N 1.114 121.208 120.300 -0.344 0.000 2.165 670 Y HA -0.191 4.366 4.550 0.011 0.000 0.286 670 Y C 1.688 177.445 175.900 -0.238 0.000 1.155 670 Y CA 1.776 59.739 58.100 -0.227 0.000 1.164 670 Y CB -0.211 38.146 38.460 -0.172 0.000 0.978 670 Y HN 0.047 nan 8.280 nan 0.000 0.513 671 L N -0.363 120.637 121.223 -0.370 0.000 2.291 671 L HA -0.114 4.233 4.340 0.011 0.000 0.214 671 L C 2.211 178.828 176.870 -0.422 0.000 1.120 671 L CA 1.602 56.177 54.840 -0.442 0.000 0.799 671 L CB -0.696 41.072 42.059 -0.487 0.000 0.925 671 L HN 0.388 nan 8.230 nan 0.000 0.446 672 T N -3.904 110.355 114.554 -0.492 0.000 3.060 672 T HA -0.000 4.356 4.350 0.011 0.000 0.249 672 T C 0.863 175.399 174.700 -0.273 0.000 1.079 672 T CA -0.299 61.552 62.100 -0.415 0.000 1.013 672 T CB 0.054 68.529 68.868 -0.656 0.000 0.975 672 T HN 0.059 nan 8.240 nan 0.000 0.518 673 K N 2.008 122.244 120.400 -0.274 0.000 2.436 673 K HA 0.014 4.341 4.320 0.011 0.000 0.275 673 K C -0.028 176.482 176.600 -0.150 0.000 0.999 673 K CA 0.146 56.325 56.287 -0.180 0.000 0.980 673 K CB 0.048 32.440 32.500 -0.180 0.000 0.919 673 K HN 0.157 nan 8.250 nan 0.000 0.484 674 N N 0.925 119.568 118.700 -0.096 0.000 2.782 674 N HA -0.176 4.571 4.740 0.011 0.000 0.251 674 N C -0.700 174.773 175.510 -0.062 0.000 1.101 674 N CA 1.618 54.625 53.050 -0.071 0.000 0.764 674 N CB -1.727 36.715 38.487 -0.075 0.000 1.122 674 N HN 0.867 nan 8.380 nan 0.000 0.561 675 T N -3.539 110.976 114.554 -0.065 0.000 2.907 675 T HA 0.393 4.750 4.350 0.011 0.000 0.290 675 T C 0.845 175.528 174.700 -0.028 0.000 1.066 675 T CA -0.338 61.739 62.100 -0.039 0.000 1.012 675 T CB 2.089 70.930 68.868 -0.044 0.000 1.184 675 T HN 0.052 nan 8.240 nan 0.000 0.522 676 D N 0.263 120.665 120.400 0.003 0.000 2.378 676 D HA -0.036 4.610 4.640 0.011 0.000 0.227 676 D C 1.352 177.605 176.300 -0.079 0.000 1.012 676 D CA 0.257 54.249 54.000 -0.014 0.000 0.905 676 D CB -0.059 40.758 40.800 0.027 0.000 0.895 676 D HN 0.500 nan 8.370 nan 0.000 0.532 677 L N 0.012 121.174 121.223 -0.102 0.000 2.567 677 L HA 0.208 4.555 4.340 0.011 0.000 0.225 677 L C 2.499 179.361 176.870 -0.013 0.000 1.119 677 L CA 0.312 55.038 54.840 -0.190 0.000 0.871 677 L CB 0.106 41.991 42.059 -0.289 0.000 1.036 677 L HN 0.017 nan 8.230 nan 0.000 0.459 678 A N 0.115 122.938 122.820 0.005 0.000 2.021 678 A HA 0.418 4.745 4.320 0.011 0.000 0.216 678 A C 1.165 178.784 177.584 0.058 0.000 1.163 678 A CA 0.917 53.008 52.037 0.089 0.000 0.676 678 A CB -0.093 18.918 19.000 0.019 0.000 0.818 678 A HN 0.394 nan 8.150 nan 0.000 0.453 679 G N -1.330 107.470 108.800 -0.001 0.000 2.627 679 G HA2 -0.074 3.893 3.960 0.011 0.000 0.680 679 G HA3 -0.074 3.893 3.960 0.011 0.000 0.680 679 G C -0.224 174.671 174.900 -0.009 0.000 1.341 679 G CA -0.160 44.936 45.100 -0.006 0.000 0.835 679 G HN 0.235 nan 8.290 nan 0.000 0.643 680 N N -0.557 118.139 118.700 -0.007 0.000 2.494 680 N HA 0.123 4.870 4.740 0.011 0.000 0.182 680 N C 1.055 176.562 175.510 -0.005 0.000 1.076 680 N CA 1.109 54.156 53.050 -0.006 0.000 0.908 680 N CB 0.260 38.747 38.487 -0.001 0.000 0.967 680 N HN 0.914 nan 8.380 nan 0.000 0.449 681 T N -3.643 110.907 114.554 -0.007 0.000 2.816 681 T HA 0.258 4.615 4.350 0.011 0.000 0.299 681 T C 0.405 175.088 174.700 -0.028 0.000 1.230 681 T CA -0.848 61.243 62.100 -0.015 0.000 1.007 681 T CB 1.944 70.805 68.868 -0.012 0.000 1.289 681 T HN -0.163 nan 8.240 nan 0.000 0.508 682 E N -0.102 120.077 120.200 -0.035 0.000 2.110 682 E HA -0.102 4.255 4.350 0.011 0.000 0.193 682 E C 1.874 178.422 176.600 -0.087 0.000 0.988 682 E CA 1.054 57.426 56.400 -0.047 0.000 0.804 682 E CB -0.137 29.540 29.700 -0.040 0.000 0.745 682 E HN 0.465 nan 8.360 nan 0.000 0.458 683 M N 0.488 120.021 119.600 -0.110 0.000 2.086 683 M HA -0.152 4.335 4.480 0.011 0.000 0.261 683 M C 1.953 178.046 176.300 -0.346 0.000 1.067 683 M CA 1.543 56.709 55.300 -0.225 0.000 1.116 683 M CB -0.652 31.849 32.600 -0.166 0.000 1.348 683 M HN 0.094 nan 8.290 nan 0.000 0.407 684 E N -0.203 119.918 120.200 -0.132 0.000 2.150 684 E HA -0.207 4.149 4.350 0.011 0.000 0.193 684 E C 2.041 178.632 176.600 -0.015 0.000 0.985 684 E CA 0.928 57.329 56.400 0.002 0.000 0.814 684 E CB -0.077 29.659 29.700 0.060 0.000 0.752 684 E HN 0.582 nan 8.360 nan 0.000 0.466 685 Q N -0.189 119.585 119.800 -0.043 0.000 2.167 685 Q HA -0.160 4.187 4.340 0.011 0.000 0.202 685 Q C 2.330 178.307 176.000 -0.038 0.000 0.970 685 Q CA 1.134 56.928 55.803 -0.015 0.000 0.855 685 Q CB -0.203 28.533 28.738 -0.004 0.000 0.911 685 Q HN 0.327 nan 8.270 nan 0.000 0.438 686 C N 0.290 119.526 119.300 -0.106 0.000 2.446 686 C HA -0.130 4.336 4.460 0.011 0.000 0.277 686 C C 2.432 177.383 174.990 -0.065 0.000 1.275 686 C CA 0.587 59.538 59.018 -0.112 0.000 1.727 686 C CB -0.837 26.797 27.740 -0.177 0.000 2.010 686 C HN 0.534 nan 8.230 nan 0.000 0.486 687 H N 0.047 119.108 119.070 -0.016 0.000 2.353 687 H HA -0.068 4.495 4.556 0.012 0.000 0.300 687 H C 2.373 177.651 175.328 -0.083 0.000 1.090 687 H CA 2.013 58.058 56.048 -0.005 0.000 1.327 687 H CB -0.847 28.955 29.762 0.066 0.000 1.383 687 H HN 0.400 nan 8.280 nan 0.000 0.508 688 V N 1.330 121.246 119.914 0.003 0.000 2.295 688 V HA -0.216 3.910 4.120 0.011 0.000 0.246 688 V C 2.047 177.943 176.094 -0.328 0.000 1.049 688 V CA 2.039 64.216 62.300 -0.205 0.000 1.024 688 V CB -0.331 31.345 31.823 -0.245 0.000 0.648 688 V HN 0.336 nan 8.190 nan 0.000 0.447 689 D N 0.317 120.599 120.400 -0.196 0.000 2.144 689 D HA -0.124 4.523 4.640 0.011 0.000 0.199 689 D C 2.172 178.383 176.300 -0.149 0.000 0.984 689 D CA 1.615 55.515 54.000 -0.167 0.000 0.834 689 D CB -0.281 40.499 40.800 -0.033 0.000 0.955 689 D HN 0.459 nan 8.370 nan 0.000 0.465 690 A N 0.847 123.605 122.820 -0.102 0.000 1.898 690 A HA -0.112 4.215 4.320 0.011 0.000 0.216 690 A C 2.176 179.678 177.584 -0.136 0.000 1.181 690 A CA 0.655 52.641 52.037 -0.084 0.000 0.620 690 A CB -0.379 18.602 19.000 -0.032 0.000 0.819 690 A HN 0.091 nan 8.150 nan 0.000 0.442 691 I N 0.026 120.479 120.570 -0.194 0.000 2.226 691 I HA -0.171 4.005 4.170 0.011 0.000 0.245 691 I C 2.535 178.579 176.117 -0.122 0.000 1.100 691 I CA 1.147 62.313 61.300 -0.224 0.000 1.374 691 I CB -1.230 36.617 38.000 -0.254 0.000 1.057 691 I HN 0.130 nan 8.210 nan 0.000 0.413 692 V N 1.033 120.827 119.914 -0.201 0.000 2.295 692 V HA -0.281 3.846 4.120 0.011 0.000 0.246 692 V C 2.172 178.271 176.094 0.009 0.000 1.049 692 V CA 1.969 64.179 62.300 -0.150 0.000 1.024 692 V CB -0.642 30.815 31.823 -0.609 0.000 0.648 692 V HN 0.307 nan 8.190 nan 0.000 0.447 693 D N -0.405 119.968 120.400 -0.044 0.000 2.144 693 D HA -0.119 4.528 4.640 0.011 0.000 0.200 693 D C 2.310 178.649 176.300 0.064 0.000 0.978 693 D CA 1.589 55.602 54.000 0.021 0.000 0.833 693 D CB -0.325 40.472 40.800 -0.005 0.000 0.961 693 D HN 0.368 nan 8.370 nan 0.000 0.470 694 T N 0.661 115.230 114.554 0.026 0.000 2.746 694 T HA -0.070 4.287 4.350 0.011 0.000 0.267 694 T C 2.137 176.908 174.700 0.119 0.000 1.039 694 T CA 0.586 62.707 62.100 0.035 0.000 1.142 694 T CB -0.187 68.648 68.868 -0.054 0.000 0.866 694 T HN 0.127 nan 8.240 nan 0.000 0.444 695 L N 0.661 121.976 121.223 0.152 0.000 2.027 695 L HA -0.093 4.254 4.340 0.011 0.000 0.206 695 L C 2.577 179.612 176.870 0.275 0.000 1.074 695 L CA 1.376 56.349 54.840 0.222 0.000 0.745 695 L CB -0.516 41.670 42.059 0.212 0.000 0.898 695 L HN 0.215 nan 8.230 nan 0.000 0.433 696 D N 0.087 120.688 120.400 0.336 0.000 2.117 696 D HA -0.215 4.432 4.640 0.011 0.000 0.197 696 D C 1.715 178.151 176.300 0.227 0.000 0.987 696 D CA 1.290 55.480 54.000 0.317 0.000 0.829 696 D CB 0.056 41.024 40.800 0.280 0.000 0.961 696 D HN 0.176 nan 8.370 nan 0.000 0.460 697 D N -0.733 119.783 120.400 0.193 0.000 2.116 697 D HA -0.186 4.461 4.640 0.011 0.000 0.193 697 D C 1.772 178.192 176.300 0.200 0.000 0.998 697 D CA 0.693 54.790 54.000 0.162 0.000 0.836 697 D CB -0.553 40.327 40.800 0.133 0.000 0.951 697 D HN 0.267 nan 8.370 nan 0.000 0.449 698 F N 0.969 120.985 119.950 0.109 0.000 2.084 698 F HA -0.149 4.384 4.527 0.011 0.000 0.296 698 F C 2.218 178.168 175.800 0.251 0.000 1.111 698 F CA 1.095 59.173 58.000 0.130 0.000 1.224 698 F CB -0.209 38.875 39.000 0.139 0.000 0.991 698 F HN -0.177 nan 8.300 nan 0.000 0.471 699 M N -0.393 119.348 119.600 0.234 0.000 2.202 699 M HA -0.165 4.322 4.480 0.011 0.000 0.262 699 M C 2.212 178.729 176.300 0.361 0.000 1.063 699 M CA 1.271 56.725 55.300 0.256 0.000 1.097 699 M CB -1.770 30.951 32.600 0.203 0.000 1.382 699 M HN 0.072 nan 8.290 nan 0.000 0.413 700 S N -0.372 115.468 115.700 0.234 0.000 2.481 700 S HA -0.077 4.399 4.470 0.011 0.000 0.231 700 S C 2.022 176.658 174.600 0.061 0.000 0.996 700 S CA 0.497 58.822 58.200 0.209 0.000 0.942 700 S CB -0.386 62.908 63.200 0.156 0.000 0.768 700 S HN 0.509 nan 8.310 nan 0.000 0.520 701 C N 0.897 120.139 119.300 -0.095 0.000 2.448 701 C HA 0.157 4.624 4.460 0.011 0.000 0.280 701 C C 0.788 175.459 174.990 -0.532 0.000 1.398 701 C CA -0.362 58.467 59.018 -0.316 0.000 1.774 701 C CB -1.352 26.101 27.740 -0.479 0.000 1.888 701 C HN 0.401 nan 8.230 nan 0.000 0.519 702 F N 2.593 122.134 119.950 -0.683 0.000 2.456 702 F HA 0.238 4.772 4.527 0.010 0.000 0.358 702 F C -1.431 173.840 175.800 -0.882 0.000 1.095 702 F CA -2.189 55.119 58.000 -1.153 0.000 1.216 702 F CB 0.086 37.849 39.000 -2.061 0.000 1.125 702 F HN 0.053 nan 8.300 nan 0.000 0.549 703 P HA 0.004 nan 4.420 nan 0.000 0.230 703 P C 0.195 177.523 177.300 0.046 0.000 1.791 703 P CA -0.029 63.009 63.100 -0.103 0.000 1.020 703 P CB -0.390 31.289 31.700 -0.035 0.000 1.977 704 W N 2.113 123.533 121.300 0.200 0.000 2.325 704 W HA -0.123 4.544 4.660 0.010 0.000 0.299 704 W C 2.212 178.792 176.519 0.102 0.000 1.215 704 W CA 1.059 58.514 57.345 0.184 0.000 1.244 704 W CB -0.956 28.576 29.460 0.121 0.000 1.140 704 W HN 0.247 nan 8.180 nan 0.000 0.523 705 A N -0.228 122.762 122.820 0.284 0.000 2.275 705 A HA 0.091 4.417 4.320 0.011 0.000 0.212 705 A C 0.479 178.130 177.584 0.112 0.000 1.201 705 A CA -0.047 52.092 52.037 0.170 0.000 0.843 705 A CB -0.433 18.661 19.000 0.157 0.000 0.873 705 A HN 0.016 nan 8.150 nan 0.000 0.492 706 E N 0.509 120.769 120.200 0.101 0.000 2.415 706 E HA 0.156 4.513 4.350 0.011 0.000 0.260 706 E C 0.670 177.296 176.600 0.042 0.000 1.016 706 E CA 0.320 56.757 56.400 0.061 0.000 0.924 706 E CB 0.678 30.407 29.700 0.047 0.000 0.961 706 E HN 0.143 nan 8.360 nan 0.000 0.459 707 K N 2.818 123.238 120.400 0.034 0.000 2.243 707 K HA 0.061 4.387 4.320 0.011 0.000 0.201 707 K C -0.081 176.526 176.600 0.011 0.000 1.051 707 K CA 0.632 56.933 56.287 0.022 0.000 0.970 707 K CB 0.200 32.715 32.500 0.024 0.000 0.755 707 K HN 0.356 nan 8.250 nan 0.000 0.465 708 K N 1.559 121.966 120.400 0.012 0.000 2.245 708 K HA -0.032 4.294 4.320 0.011 0.000 0.281 708 K C 0.610 177.208 176.600 -0.003 0.000 1.079 708 K CA -0.078 56.212 56.287 0.005 0.000 1.000 708 K CB 0.579 33.083 32.500 0.006 0.000 1.038 708 K HN -0.041 nan 8.250 nan 0.000 0.430 709 Q N 2.317 122.111 119.800 -0.010 0.000 2.112 709 Q HA -0.240 4.107 4.340 0.011 0.000 0.206 709 Q C 1.558 177.546 176.000 -0.021 0.000 0.987 709 Q CA 2.227 58.016 55.803 -0.023 0.000 0.858 709 Q CB 0.037 28.762 28.738 -0.022 0.000 0.905 709 Q HN 0.732 nan 8.270 nan 0.000 0.420 710 D N -1.411 118.983 120.400 -0.010 0.000 2.117 710 D HA -0.119 4.527 4.640 0.011 0.000 0.198 710 D C 1.711 178.010 176.300 -0.002 0.000 0.982 710 D CA 1.284 55.281 54.000 -0.005 0.000 0.828 710 D CB -0.462 40.337 40.800 -0.002 0.000 0.967 710 D HN 0.219 nan 8.370 nan 0.000 0.464 711 V N 0.909 120.822 119.914 -0.002 0.000 2.427 711 V HA -0.189 3.937 4.120 0.011 0.000 0.248 711 V C 2.741 178.840 176.094 0.008 0.000 1.051 711 V CA 1.654 63.954 62.300 -0.001 0.000 1.048 711 V CB -0.685 31.138 31.823 -0.001 0.000 0.666 711 V HN 0.210 nan 8.190 nan 0.000 0.456 712 K N 0.287 120.692 120.400 0.009 0.000 2.025 712 K HA -0.242 4.085 4.320 0.011 0.000 0.207 712 K C 2.205 178.839 176.600 0.057 0.000 1.049 712 K CA 1.849 58.155 56.287 0.032 0.000 0.933 712 K CB -0.063 32.418 32.500 -0.032 0.000 0.714 712 K HN 0.378 nan 8.250 nan 0.000 0.438 713 E N 0.649 120.841 120.200 -0.013 0.000 2.150 713 E HA -0.195 4.162 4.350 0.011 0.000 0.193 713 E C 1.991 178.630 176.600 0.064 0.000 0.985 713 E CA 1.097 57.497 56.400 0.001 0.000 0.814 713 E CB -0.036 29.652 29.700 -0.019 0.000 0.752 713 E HN 0.245 nan 8.360 nan 0.000 0.466 714 Q N -0.249 119.575 119.800 0.041 0.000 2.079 714 Q HA -0.124 4.222 4.340 0.011 0.000 0.200 714 Q C 1.983 177.997 176.000 0.024 0.000 0.974 714 Q CA 1.566 57.388 55.803 0.032 0.000 0.840 714 Q CB -0.205 28.539 28.738 0.010 0.000 0.898 714 Q HN 0.371 nan 8.270 nan 0.000 0.430 715 M N -0.430 119.174 119.600 0.007 0.000 2.156 715 M HA -0.024 4.462 4.480 0.011 0.000 0.264 715 M C 1.632 177.843 176.300 -0.147 0.000 1.067 715 M CA 1.124 56.368 55.300 -0.094 0.000 1.131 715 M CB -0.682 31.829 32.600 -0.149 0.000 1.368 715 M HN 0.120 nan 8.290 nan 0.000 0.416 716 F N 0.730 120.559 119.950 -0.202 0.000 2.069 716 F HA -0.237 4.297 4.527 0.011 0.000 0.298 716 F C 2.550 178.321 175.800 -0.048 0.000 1.113 716 F CA 2.183 60.096 58.000 -0.144 0.000 1.214 716 F CB -1.061 37.873 39.000 -0.109 0.000 0.978 716 F HN 0.392 nan 8.300 nan 0.000 0.474 717 N N 0.437 119.246 118.700 0.183 0.000 2.223 717 N HA -0.227 4.520 4.740 0.011 0.000 0.185 717 N C 1.919 177.493 175.510 0.107 0.000 1.016 717 N CA 1.413 54.544 53.050 0.136 0.000 0.863 717 N CB -0.187 38.369 38.487 0.114 0.000 0.983 717 N HN 0.499 nan 8.380 nan 0.000 0.429 718 E N 0.470 120.716 120.200 0.076 0.000 2.047 718 E HA -0.095 4.262 4.350 0.011 0.000 0.191 718 E C 2.313 178.972 176.600 0.099 0.000 0.987 718 E CA 0.608 57.091 56.400 0.138 0.000 0.799 718 E CB 0.009 29.722 29.700 0.022 0.000 0.752 718 E HN 0.358 nan 8.360 nan 0.000 0.449 719 L N 0.343 121.496 121.223 -0.117 0.000 2.046 719 L HA -0.186 4.161 4.340 0.011 0.000 0.208 719 L C 2.419 179.350 176.870 0.102 0.000 1.077 719 L CA 0.438 55.167 54.840 -0.185 0.000 0.747 719 L CB -0.314 41.183 42.059 -0.937 0.000 0.896 719 L HN 0.254 nan 8.230 nan 0.000 0.432 720 L N -0.737 120.562 121.223 0.126 0.000 2.109 720 L HA -0.119 4.228 4.340 0.011 0.000 0.207 720 L C 2.547 179.467 176.870 0.084 0.000 1.086 720 L CA 1.841 56.810 54.840 0.215 0.000 0.760 720 L CB -1.301 40.903 42.059 0.241 0.000 0.910 720 L HN 0.203 nan 8.230 nan 0.000 0.437 721 T N -2.041 112.507 114.554 -0.010 0.000 2.851 721 T HA -0.095 4.262 4.350 0.011 0.000 0.262 721 T C 1.649 176.086 174.700 -0.439 0.000 1.043 721 T CA 1.304 63.258 62.100 -0.244 0.000 1.140 721 T CB -0.121 68.513 68.868 -0.390 0.000 0.872 721 T HN 0.179 nan 8.240 nan 0.000 0.446 722 Y N 1.081 121.342 120.300 -0.066 0.000 2.382 722 Y HA 0.243 4.799 4.550 0.011 0.000 0.292 722 Y C 2.373 178.099 175.900 -0.291 0.000 1.151 722 Y CA 0.186 58.186 58.100 -0.167 0.000 1.198 722 Y CB -0.319 38.078 38.460 -0.105 0.000 1.195 722 Y HN 0.086 nan 8.280 nan 0.000 0.530 723 N N 0.648 119.380 118.700 0.054 0.000 2.135 723 N HA -0.122 4.625 4.740 0.011 0.000 0.186 723 N C 1.963 177.433 175.510 -0.066 0.000 1.027 723 N CA 1.397 54.479 53.050 0.053 0.000 0.849 723 N CB -0.619 38.036 38.487 0.280 0.000 1.002 723 N HN 0.316 nan 8.380 nan 0.000 0.425 724 A N 1.532 124.372 122.820 0.033 0.000 1.884 724 A HA -0.131 4.196 4.320 0.011 0.000 0.219 724 A C -0.127 177.391 177.584 -0.110 0.000 1.197 724 A CA 1.723 53.704 52.037 -0.094 0.000 0.637 724 A CB -1.727 17.383 19.000 0.183 0.000 0.827 724 A HN 0.214 nan 8.150 nan 0.000 0.450 725 P HA -0.176 nan 4.420 nan 0.000 0.216 725 P C 0.961 178.290 177.300 0.049 0.000 1.150 725 P CA 1.717 64.813 63.100 -0.007 0.000 0.843 725 P CB -0.282 31.385 31.700 -0.056 0.000 0.787 726 H N -1.765 117.283 119.070 -0.037 0.000 2.353 726 H HA -0.099 4.464 4.556 0.011 0.000 0.300 726 H C 1.915 177.167 175.328 -0.127 0.000 1.090 726 H CA 0.508 56.523 56.048 -0.055 0.000 1.327 726 H CB -0.474 29.267 29.762 -0.035 0.000 1.383 726 H HN 0.024 nan 8.280 nan 0.000 0.508 727 L N 0.435 121.602 121.223 -0.092 0.000 2.056 727 L HA -0.168 4.179 4.340 0.011 0.000 0.207 727 L C 2.009 178.738 176.870 -0.235 0.000 1.078 727 L CA 1.387 56.089 54.840 -0.229 0.000 0.749 727 L CB -0.356 41.407 42.059 -0.494 0.000 0.901 727 L HN 0.221 nan 8.230 nan 0.000 0.433 728 M N -0.980 118.485 119.600 -0.224 0.000 2.108 728 M HA -0.207 4.280 4.480 0.011 0.000 0.261 728 M C 2.318 178.303 176.300 -0.526 0.000 1.066 728 M CA 1.625 56.707 55.300 -0.363 0.000 1.107 728 M CB -1.392 31.044 32.600 -0.272 0.000 1.356 728 M HN 0.400 nan 8.290 nan 0.000 0.406 729 Q N 1.049 120.699 119.800 -0.251 0.000 2.079 729 Q HA -0.145 4.202 4.340 0.011 0.000 0.200 729 Q C 1.460 177.389 176.000 -0.119 0.000 0.974 729 Q CA 1.798 57.538 55.803 -0.105 0.000 0.840 729 Q CB -0.277 28.500 28.738 0.065 0.000 0.898 729 Q HN 0.409 nan 8.270 nan 0.000 0.430 730 D N -0.303 120.026 120.400 -0.119 0.000 2.117 730 D HA -0.130 4.517 4.640 0.011 0.000 0.197 730 D C 1.918 178.146 176.300 -0.120 0.000 0.987 730 D CA 1.002 54.943 54.000 -0.099 0.000 0.829 730 D CB -0.137 40.602 40.800 -0.102 0.000 0.961 730 D HN 0.295 nan 8.370 nan 0.000 0.460 731 L N 0.625 121.712 121.223 -0.227 0.000 2.056 731 L HA -0.170 4.177 4.340 0.011 0.000 0.207 731 L C 2.233 178.966 176.870 -0.229 0.000 1.078 731 L CA 1.033 55.701 54.840 -0.286 0.000 0.749 731 L CB -0.269 41.484 42.059 -0.510 0.000 0.901 731 L HN -0.051 nan 8.230 nan 0.000 0.433 732 D N -0.425 119.812 120.400 -0.273 0.000 2.097 732 D HA -0.171 4.476 4.640 0.011 0.000 0.195 732 D C 2.036 178.288 176.300 -0.080 0.000 0.989 732 D CA 1.714 55.607 54.000 -0.178 0.000 0.827 732 D CB 0.090 40.809 40.800 -0.136 0.000 0.966 732 D HN 0.157 nan 8.370 nan 0.000 0.456 733 T N -0.686 113.835 114.554 -0.055 0.000 2.746 733 T HA -0.181 4.176 4.350 0.011 0.000 0.267 733 T C 1.698 176.377 174.700 -0.035 0.000 1.039 733 T CA 1.122 63.203 62.100 -0.033 0.000 1.142 733 T CB -0.581 68.275 68.868 -0.021 0.000 0.866 733 T HN 0.253 nan 8.240 nan 0.000 0.444 734 Y N 1.357 121.573 120.300 -0.141 0.000 2.145 734 Y HA -0.115 4.442 4.550 0.011 0.000 0.286 734 Y C 2.142 177.956 175.900 -0.143 0.000 1.145 734 Y CA 1.024 59.036 58.100 -0.147 0.000 1.148 734 Y CB -0.409 37.949 38.460 -0.170 0.000 0.981 734 Y HN 0.102 nan 8.280 nan 0.000 0.507 735 L N -0.048 121.165 121.223 -0.017 0.000 2.056 735 L HA 0.123 4.470 4.340 0.011 0.000 0.207 735 L C 1.701 178.501 176.870 -0.117 0.000 1.078 735 L CA 1.689 56.484 54.840 -0.076 0.000 0.749 735 L CB -1.169 40.837 42.059 -0.089 0.000 0.901 735 L HN 0.522 nan 8.230 nan 0.000 0.433 736 G N -1.103 107.637 108.800 -0.100 0.000 2.566 736 G HA2 -0.342 3.624 3.960 0.011 0.000 0.280 736 G HA3 -0.342 3.624 3.960 0.011 0.000 0.280 736 G C 0.752 175.609 174.900 -0.073 0.000 1.225 736 G CA 0.059 45.106 45.100 -0.088 0.000 0.966 736 G HN 0.890 nan 8.290 nan 0.000 0.560 737 G N 0.157 108.916 108.800 -0.069 0.000 3.189 737 G HA2 0.409 4.376 3.960 0.011 0.000 0.225 737 G HA3 0.409 4.376 3.960 0.011 0.000 0.225 737 G C 0.842 175.700 174.900 -0.070 0.000 1.159 737 G CA 0.592 45.655 45.100 -0.061 0.000 0.763 737 G HN 0.669 nan 8.290 nan 0.000 0.549 738 R N 0.145 120.599 120.500 -0.077 0.000 2.738 738 R HA 0.181 4.528 4.340 0.011 0.000 0.268 738 R C 0.809 177.042 176.300 -0.112 0.000 1.062 738 R CA -0.111 55.946 56.100 -0.070 0.000 1.158 738 R CB 0.920 31.188 30.300 -0.052 0.000 1.046 738 R HN 0.230 nan 8.270 nan 0.000 0.493 739 E N 0.629 120.738 120.200 -0.151 0.000 2.072 739 E HA -0.111 4.246 4.350 0.011 0.000 0.190 739 E C -0.232 176.021 176.600 -0.579 0.000 0.982 739 E CA 1.197 57.347 56.400 -0.416 0.000 0.803 739 E CB 0.194 29.585 29.700 -0.515 0.000 0.755 739 E HN 0.378 nan 8.360 nan 0.000 0.453 740 W N -0.802 120.508 121.300 0.017 0.000 2.902 740 W HA 0.357 5.024 4.660 0.012 0.000 0.346 740 W C 0.804 177.324 176.519 0.001 0.000 1.139 740 W CA -0.806 56.553 57.345 0.024 0.000 1.139 740 W CB 0.475 29.950 29.460 0.024 0.000 1.439 740 W HN -0.205 nan 8.180 nan 0.000 0.558 741 L N 1.094 122.476 121.223 0.265 0.000 2.083 741 L HA -0.051 4.296 4.340 0.011 0.000 0.209 741 L C 0.194 177.166 176.870 0.170 0.000 1.083 741 L CA 1.361 56.305 54.840 0.174 0.000 0.752 741 L CB -0.357 41.779 42.059 0.129 0.000 0.899 741 L HN 0.268 nan 8.230 nan 0.000 0.433 742 I N -1.125 119.532 120.570 0.144 0.000 2.498 742 I HA 0.554 4.731 4.170 0.011 0.000 0.290 742 I C 0.610 176.777 176.117 0.083 0.000 1.032 742 I CA -0.168 61.191 61.300 0.098 0.000 1.073 742 I CB 1.408 39.459 38.000 0.085 0.000 1.251 742 I HN 0.145 nan 8.210 nan 0.000 0.426 743 G N 5.562 114.402 108.800 0.066 0.000 2.569 743 G HA2 -0.228 3.739 3.960 0.011 0.000 0.259 743 G HA3 -0.228 3.739 3.960 0.011 0.000 0.259 743 G C 0.196 175.163 174.900 0.112 0.000 1.263 743 G CA 0.324 45.462 45.100 0.064 0.000 0.928 743 G HN 0.686 nan 8.290 nan 0.000 0.572 744 M N 0.450 120.114 119.600 0.108 0.000 2.356 744 M HA 0.552 5.039 4.480 0.011 0.000 0.262 744 M C 0.689 177.134 176.300 0.241 0.000 1.097 744 M CA 0.049 55.459 55.300 0.184 0.000 0.991 744 M CB -0.300 32.370 32.600 0.116 0.000 1.450 744 M HN 1.475 nan 8.290 nan 0.000 0.495 745 S N -1.442 114.267 115.700 0.016 0.000 2.618 745 S HA 0.765 5.241 4.470 0.011 0.000 0.277 745 S C -0.493 173.532 174.600 -0.959 0.000 1.138 745 S CA -1.024 56.938 58.200 -0.396 0.000 0.844 745 S CB 1.718 64.789 63.200 -0.215 0.000 1.127 745 S HN 0.128 nan 8.310 nan 0.000 0.474 746 V N 2.427 121.369 119.914 -1.619 0.000 2.763 746 V HA 0.541 4.668 4.120 0.011 0.000 0.306 746 V C 0.298 175.953 176.094 -0.731 0.000 1.059 746 V CA 1.183 62.614 62.300 -1.448 0.000 1.138 746 V CB 0.653 31.573 31.823 -1.505 0.000 0.940 746 V HN 1.338 nan 8.190 nan 0.000 0.489 747 T N 4.197 118.424 114.554 -0.543 0.000 2.887 747 T HA 0.383 4.740 4.350 0.011 0.000 0.292 747 T C 0.633 175.015 174.700 -0.531 0.000 1.087 747 T CA -0.221 61.627 62.100 -0.421 0.000 1.009 747 T CB 1.387 70.112 68.868 -0.239 0.000 1.203 747 T HN 0.895 nan 8.240 nan 0.000 0.518 748 W N 0.356 121.289 121.300 -0.612 0.000 2.721 748 W HA 0.235 4.901 4.660 0.010 0.000 0.245 748 W C 1.338 177.755 176.519 -0.171 0.000 1.276 748 W CA 0.398 57.399 57.345 -0.573 0.000 1.342 748 W CB -1.724 27.512 29.460 -0.373 0.000 1.135 748 W HN 0.809 nan 8.180 nan 0.000 0.654 749 A N 1.560 124.110 122.820 -0.450 0.000 1.929 749 A HA -0.175 4.151 4.320 0.011 0.000 0.216 749 A C 1.864 179.490 177.584 0.069 0.000 1.176 749 A CA 1.732 53.588 52.037 -0.301 0.000 0.628 749 A CB -0.722 18.089 19.000 -0.315 0.000 0.816 749 A HN 0.133 nan 8.150 nan 0.000 0.444 750 D N -0.575 119.893 120.400 0.113 0.000 2.144 750 D HA -0.110 4.536 4.640 0.011 0.000 0.200 750 D C 1.601 178.227 176.300 0.544 0.000 0.978 750 D CA 0.960 55.184 54.000 0.373 0.000 0.833 750 D CB -0.326 40.740 40.800 0.442 0.000 0.961 750 D HN 0.375 nan 8.370 nan 0.000 0.470 751 F N 0.597 120.689 119.950 0.237 0.000 2.095 751 F HA -0.193 4.341 4.527 0.011 0.000 0.298 751 F C 2.390 178.291 175.800 0.167 0.000 1.104 751 F CA 0.395 58.544 58.000 0.249 0.000 1.232 751 F CB -1.350 37.801 39.000 0.252 0.000 0.987 751 F HN 0.008 nan 8.300 nan 0.000 0.475 752 Y N -0.457 119.986 120.300 0.237 0.000 2.274 752 Y HA -0.251 4.306 4.550 0.012 0.000 0.290 752 Y C 2.480 178.456 175.900 0.126 0.000 1.145 752 Y CA 1.145 59.303 58.100 0.097 0.000 1.203 752 Y CB -0.805 37.681 38.460 0.042 0.000 0.984 752 Y HN 0.276 nan 8.280 nan 0.000 0.533 753 W N 0.926 122.284 121.300 0.096 0.000 2.355 753 W HA -0.209 4.457 4.660 0.010 0.000 0.309 753 W C 2.020 178.549 176.519 0.017 0.000 1.206 753 W CA 1.847 59.203 57.345 0.020 0.000 1.284 753 W CB -0.295 29.205 29.460 0.066 0.000 1.145 753 W HN 0.083 nan 8.180 nan 0.000 0.502 754 E N 1.196 121.268 120.200 -0.213 0.000 2.077 754 E HA -0.228 4.128 4.350 0.011 0.000 0.193 754 E C 2.126 178.541 176.600 -0.308 0.000 0.989 754 E CA 1.782 57.989 56.400 -0.322 0.000 0.800 754 E CB -0.615 29.126 29.700 0.068 0.000 0.746 754 E HN 0.439 nan 8.360 nan 0.000 0.452 755 I N 0.118 120.529 120.570 -0.264 0.000 2.163 755 I HA -0.327 3.850 4.170 0.011 0.000 0.240 755 I C 2.740 178.657 176.117 -0.334 0.000 1.081 755 I CA 0.882 61.996 61.300 -0.309 0.000 1.353 755 I CB -0.302 37.475 38.000 -0.371 0.000 1.054 755 I HN 0.191 nan 8.210 nan 0.000 0.407 756 C N 0.517 119.558 119.300 -0.432 0.000 2.429 756 C HA -0.143 4.324 4.460 0.011 0.000 0.277 756 C C 3.314 178.116 174.990 -0.314 0.000 1.262 756 C CA 1.389 60.186 59.018 -0.367 0.000 1.733 756 C CB -1.134 26.395 27.740 -0.353 0.000 2.010 756 C HN 0.649 nan 8.230 nan 0.000 0.483 757 S N 0.329 115.685 115.700 -0.574 0.000 2.399 757 S HA -0.180 4.296 4.470 0.011 0.000 0.231 757 S C 1.545 175.957 174.600 -0.312 0.000 1.022 757 S CA 2.103 59.937 58.200 -0.610 0.000 0.983 757 S CB -1.026 61.359 63.200 -1.359 0.000 0.803 757 S HN 0.621 nan 8.310 nan 0.000 0.480 758 T N 2.310 116.697 114.554 -0.278 0.000 2.684 758 T HA -0.098 4.258 4.350 0.011 0.000 0.267 758 T C 1.961 176.618 174.700 -0.072 0.000 1.036 758 T CA 2.092 64.105 62.100 -0.144 0.000 1.148 758 T CB -0.989 67.813 68.868 -0.109 0.000 0.863 758 T HN 0.591 nan 8.240 nan 0.000 0.436 759 T N 2.123 116.641 114.554 -0.060 0.000 2.821 759 T HA 0.117 4.473 4.350 0.011 0.000 0.267 759 T C 1.979 176.793 174.700 0.191 0.000 1.046 759 T CA 0.668 62.801 62.100 0.055 0.000 1.139 759 T CB -0.333 68.541 68.868 0.010 0.000 0.871 759 T HN 0.245 nan 8.240 nan 0.000 0.454 760 L N 0.492 121.770 121.223 0.092 0.000 2.083 760 L HA -0.002 4.345 4.340 0.011 0.000 0.209 760 L C 2.327 179.313 176.870 0.194 0.000 1.083 760 L CA 1.044 55.976 54.840 0.154 0.000 0.752 760 L CB -0.562 41.569 42.059 0.119 0.000 0.899 760 L HN 0.257 nan 8.230 nan 0.000 0.433 761 L N -0.987 120.287 121.223 0.085 0.000 2.275 761 L HA -0.160 4.186 4.340 0.011 0.000 0.215 761 L C 2.397 179.286 176.870 0.033 0.000 1.119 761 L CA 0.380 55.255 54.840 0.058 0.000 0.790 761 L CB -0.369 41.691 42.059 0.002 0.000 0.919 761 L HN 0.083 nan 8.230 nan 0.000 0.443 762 V N -0.763 119.155 119.914 0.006 0.000 2.427 762 V HA -0.250 3.876 4.120 0.011 0.000 0.248 762 V C 1.900 177.811 176.094 -0.304 0.000 1.051 762 V CA 1.866 64.047 62.300 -0.198 0.000 1.048 762 V CB -0.457 31.153 31.823 -0.354 0.000 0.666 762 V HN 0.309 nan 8.190 nan 0.000 0.456 763 F N -0.378 119.620 119.950 0.081 0.000 2.656 763 F HA 0.287 4.820 4.527 0.011 0.000 0.291 763 F C 1.346 177.206 175.800 0.101 0.000 1.122 763 F CA 0.329 58.395 58.000 0.110 0.000 1.427 763 F CB 0.331 39.452 39.000 0.203 0.000 1.125 763 F HN -0.037 nan 8.300 nan 0.000 0.583 764 K N 0.747 121.297 120.400 0.251 0.000 2.752 764 K HA 0.270 4.596 4.320 0.011 0.000 0.199 764 K C -2.485 174.183 176.600 0.114 0.000 1.069 764 K CA -1.568 54.824 56.287 0.174 0.000 1.033 764 K CB 1.051 33.670 32.500 0.199 0.000 1.229 764 K HN -0.182 nan 8.250 nan 0.000 0.572 765 P HA -0.194 nan 4.420 nan 0.000 0.217 765 P C 0.348 177.680 177.300 0.053 0.000 1.148 765 P CA 1.286 64.413 63.100 0.046 0.000 0.828 765 P CB 0.162 31.876 31.700 0.024 0.000 0.783 766 D N -1.239 119.196 120.400 0.059 0.000 2.328 766 D HA -0.038 4.609 4.640 0.011 0.000 0.221 766 D C 1.607 177.954 176.300 0.079 0.000 1.072 766 D CA -0.154 53.880 54.000 0.055 0.000 0.850 766 D CB -1.011 39.812 40.800 0.038 0.000 0.922 766 D HN 0.025 nan 8.370 nan 0.000 0.516 767 L N 0.064 121.350 121.223 0.105 0.000 2.064 767 L HA -0.147 4.200 4.340 0.011 0.000 0.216 767 L C 1.491 178.474 176.870 0.189 0.000 1.077 767 L CA 1.799 56.725 54.840 0.143 0.000 0.766 767 L CB -0.199 41.954 42.059 0.157 0.000 0.890 767 L HN 0.188 nan 8.230 nan 0.000 0.435 768 L N -1.130 120.200 121.223 0.178 0.000 2.818 768 L HA 0.154 4.501 4.340 0.011 0.000 0.243 768 L C 1.073 178.023 176.870 0.134 0.000 1.185 768 L CA -0.328 54.650 54.840 0.229 0.000 0.988 768 L CB -0.284 41.918 42.059 0.239 0.000 1.292 768 L HN 0.067 nan 8.230 nan 0.000 0.519 769 D N 0.827 121.269 120.400 0.070 0.000 2.263 769 D HA -0.146 4.500 4.640 0.011 0.000 0.208 769 D C 1.248 177.516 176.300 -0.054 0.000 0.971 769 D CA 1.303 55.311 54.000 0.014 0.000 0.867 769 D CB -0.025 40.779 40.800 0.007 0.000 0.929 769 D HN 0.411 nan 8.370 nan 0.000 0.492 770 N N -0.659 117.946 118.700 -0.158 0.000 2.230 770 N HA 0.016 4.763 4.740 0.011 0.000 0.202 770 N C -0.330 174.819 175.510 -0.601 0.000 1.119 770 N CA -0.015 52.816 53.050 -0.364 0.000 0.851 770 N CB 0.551 38.764 38.487 -0.457 0.000 0.990 770 N HN 0.131 nan 8.380 nan 0.000 0.497 771 H N -0.117 118.972 119.070 0.031 0.000 2.379 771 H HA 0.153 4.716 4.556 0.012 0.000 0.229 771 H C -1.860 173.492 175.328 0.040 0.000 1.423 771 H CA -1.473 54.592 56.048 0.028 0.000 1.375 771 H CB 0.983 30.766 29.762 0.035 0.000 1.592 771 H HN 0.168 nan 8.280 nan 0.000 0.507 772 P HA -0.174 nan 4.420 nan 0.000 0.217 772 P C 1.429 178.776 177.300 0.078 0.000 1.148 772 P CA 0.992 64.135 63.100 0.071 0.000 0.828 772 P CB 0.458 32.177 31.700 0.032 0.000 0.783 773 R N -0.496 120.046 120.500 0.069 0.000 2.120 773 R HA 0.003 4.349 4.340 0.011 0.000 0.234 773 R C 2.587 178.917 176.300 0.051 0.000 1.123 773 R CA 0.933 57.054 56.100 0.035 0.000 0.975 773 R CB -0.711 29.593 30.300 0.007 0.000 0.866 773 R HN 0.284 nan 8.270 nan 0.000 0.446 774 L N 0.008 121.289 121.223 0.097 0.000 2.179 774 L HA -0.087 4.260 4.340 0.011 0.000 0.208 774 L C 2.253 179.329 176.870 0.343 0.000 1.096 774 L CA 0.580 55.511 54.840 0.153 0.000 0.779 774 L CB -0.207 41.922 42.059 0.118 0.000 0.922 774 L HN 0.013 nan 8.230 nan 0.000 0.443 775 V N -0.470 119.586 119.914 0.237 0.000 2.307 775 V HA -0.253 3.873 4.120 0.011 0.000 0.245 775 V C 2.553 178.737 176.094 0.150 0.000 1.045 775 V CA 2.281 64.696 62.300 0.191 0.000 1.024 775 V CB -0.655 31.242 31.823 0.125 0.000 0.651 775 V HN 0.443 nan 8.190 nan 0.000 0.449 776 T N 0.332 114.947 114.554 0.102 0.000 2.720 776 T HA -0.192 4.165 4.350 0.011 0.000 0.268 776 T C 1.918 176.653 174.700 0.058 0.000 1.037 776 T CA 1.551 63.682 62.100 0.052 0.000 1.144 776 T CB -0.307 68.564 68.868 0.005 0.000 0.864 776 T HN 0.278 nan 8.240 nan 0.000 0.444 777 L N 0.506 121.793 121.223 0.107 0.000 2.012 777 L HA -0.157 4.190 4.340 0.011 0.000 0.210 777 L C 2.848 179.881 176.870 0.272 0.000 1.073 777 L CA 1.612 56.542 54.840 0.149 0.000 0.748 777 L CB -0.270 41.917 42.059 0.213 0.000 0.891 777 L HN 0.229 nan 8.230 nan 0.000 0.431 778 R N -0.350 120.343 120.500 0.323 0.000 2.096 778 R HA -0.188 4.158 4.340 0.011 0.000 0.240 778 R C 2.240 178.631 176.300 0.151 0.000 1.139 778 R CA 1.459 57.678 56.100 0.198 0.000 0.952 778 R CB -0.175 30.178 30.300 0.088 0.000 0.854 778 R HN 0.261 nan 8.270 nan 0.000 0.436 779 K N 0.784 121.253 120.400 0.116 0.000 2.097 779 K HA -0.136 4.191 4.320 0.011 0.000 0.206 779 K C 1.850 178.511 176.600 0.101 0.000 1.049 779 K CA 1.115 57.454 56.287 0.087 0.000 0.933 779 K CB -0.208 32.327 32.500 0.058 0.000 0.717 779 K HN 0.173 nan 8.250 nan 0.000 0.442 780 K N 0.918 121.370 120.400 0.087 0.000 2.057 780 K HA -0.087 4.239 4.320 0.011 0.000 0.207 780 K C 2.049 178.820 176.600 0.285 0.000 1.049 780 K CA 0.914 57.247 56.287 0.076 0.000 0.931 780 K CB 0.090 32.467 32.500 -0.204 0.000 0.714 780 K HN -0.135 nan 8.250 nan 0.000 0.440 781 V N 1.410 121.540 119.914 0.359 0.000 2.307 781 V HA -0.243 3.884 4.120 0.011 0.000 0.245 781 V C 2.073 178.317 176.094 0.249 0.000 1.045 781 V CA 1.704 64.268 62.300 0.439 0.000 1.024 781 V CB -0.409 31.691 31.823 0.462 0.000 0.651 781 V HN 0.409 nan 8.190 nan 0.000 0.449 782 Q N -0.084 119.819 119.800 0.172 0.000 2.291 782 Q HA -0.067 4.279 4.340 0.011 0.000 0.205 782 Q C 2.168 178.220 176.000 0.086 0.000 0.970 782 Q CA 1.374 57.231 55.803 0.090 0.000 0.876 782 Q CB -0.310 28.469 28.738 0.069 0.000 0.935 782 Q HN 0.670 nan 8.270 nan 0.000 0.455 783 A N 0.724 123.620 122.820 0.127 0.000 2.123 783 A HA 0.060 4.387 4.320 0.011 0.000 0.214 783 A C 0.977 178.649 177.584 0.146 0.000 1.152 783 A CA -0.107 52.001 52.037 0.118 0.000 0.728 783 A CB -0.092 18.978 19.000 0.117 0.000 0.814 783 A HN 0.223 nan 8.150 nan 0.000 0.464 784 I N 1.023 121.713 120.570 0.200 0.000 2.662 784 I HA 0.001 4.178 4.170 0.011 0.000 0.285 784 I C -1.380 174.821 176.117 0.141 0.000 1.161 784 I CA -1.264 60.173 61.300 0.228 0.000 1.415 784 I CB 0.887 39.086 38.000 0.333 0.000 1.385 784 I HN 0.097 nan 8.210 nan 0.000 0.552 785 P HA -0.319 nan 4.420 nan 0.000 0.216 785 P C 1.405 178.739 177.300 0.056 0.000 1.167 785 P CA 2.013 65.154 63.100 0.069 0.000 0.914 785 P CB 0.196 31.928 31.700 0.053 0.000 0.793 786 A N -1.176 121.677 122.820 0.056 0.000 1.933 786 A HA -0.158 4.169 4.320 0.011 0.000 0.218 786 A C 2.327 179.943 177.584 0.053 0.000 1.175 786 A CA 1.912 53.979 52.037 0.049 0.000 0.628 786 A CB -1.623 17.387 19.000 0.016 0.000 0.814 786 A HN 0.060 nan 8.150 nan 0.000 0.444 787 V N -0.279 119.648 119.914 0.021 0.000 2.323 787 V HA -0.183 3.944 4.120 0.011 0.000 0.244 787 V C 3.047 179.096 176.094 -0.075 0.000 1.041 787 V CA 1.741 63.961 62.300 -0.135 0.000 1.025 787 V CB -1.249 30.427 31.823 -0.244 0.000 0.656 787 V HN 0.594 nan 8.190 nan 0.000 0.451 788 A N 0.583 123.394 122.820 -0.015 0.000 1.940 788 A HA -0.313 4.014 4.320 0.011 0.000 0.219 788 A C 2.056 179.634 177.584 -0.009 0.000 1.176 788 A CA 2.465 54.495 52.037 -0.011 0.000 0.631 788 A CB -0.895 18.116 19.000 0.018 0.000 0.814 788 A HN 0.629 nan 8.150 nan 0.000 0.446 789 N N -1.182 117.536 118.700 0.029 0.000 2.142 789 N HA -0.181 4.565 4.740 0.011 0.000 0.186 789 N C 1.629 177.183 175.510 0.074 0.000 1.023 789 N CA 1.749 54.827 53.050 0.046 0.000 0.852 789 N CB -0.362 38.168 38.487 0.071 0.000 0.998 789 N HN 0.734 nan 8.380 nan 0.000 0.424 790 W N 0.960 122.209 121.300 -0.084 0.000 2.379 790 W HA -0.106 4.562 4.660 0.012 0.000 0.307 790 W C 1.526 178.000 176.519 -0.075 0.000 1.200 790 W CA 0.815 58.114 57.345 -0.078 0.000 1.297 790 W CB -0.378 28.996 29.460 -0.143 0.000 1.140 790 W HN 0.063 nan 8.180 nan 0.000 0.507 791 I N 1.301 121.686 120.570 -0.308 0.000 2.264 791 I HA -0.367 3.810 4.170 0.011 0.000 0.248 791 I C 2.555 178.487 176.117 -0.308 0.000 1.111 791 I CA 1.899 62.986 61.300 -0.355 0.000 1.382 791 I CB -0.627 37.278 38.000 -0.159 0.000 1.060 791 I HN -0.022 nan 8.210 nan 0.000 0.418 792 K N 1.551 121.828 120.400 -0.205 0.000 2.155 792 K HA -0.140 4.187 4.320 0.011 0.000 0.203 792 K C 2.185 178.674 176.600 -0.185 0.000 1.052 792 K CA 1.051 57.246 56.287 -0.152 0.000 0.948 792 K CB 0.086 32.537 32.500 -0.082 0.000 0.728 792 K HN 0.381 nan 8.250 nan 0.000 0.448 793 R N 0.861 121.213 120.500 -0.247 0.000 2.308 793 R HA 0.076 4.423 4.340 0.011 0.000 0.202 793 R C 0.236 176.308 176.300 -0.380 0.000 0.898 793 R CA -0.396 55.568 56.100 -0.227 0.000 1.046 793 R CB -0.257 29.984 30.300 -0.098 0.000 1.026 793 R HN 0.021 nan 8.270 nan 0.000 0.512 794 R N 2.001 122.049 120.500 -0.752 0.000 2.734 794 R HA 0.257 4.604 4.340 0.011 0.000 0.266 794 R C -2.356 173.717 176.300 -0.379 0.000 1.044 794 R CA -1.561 54.005 56.100 -0.889 0.000 1.128 794 R CB -0.474 28.971 30.300 -1.425 0.000 1.010 794 R HN -0.140 nan 8.270 nan 0.000 0.461 795 P HA -0.037 nan 4.420 nan 0.000 0.264 795 P C -0.937 176.309 177.300 -0.091 0.000 1.193 795 P CA 0.213 63.257 63.100 -0.093 0.000 0.763 795 P CB 0.570 32.262 31.700 -0.014 0.000 0.810 796 Q N 2.287 122.040 119.800 -0.079 0.000 2.344 796 Q HA 0.253 4.600 4.340 0.011 0.000 0.253 796 Q C 0.315 176.289 176.000 -0.044 0.000 1.050 796 Q CA 0.298 56.060 55.803 -0.069 0.000 0.912 796 Q CB 0.174 28.872 28.738 -0.067 0.000 1.258 796 Q HN 0.489 nan 8.270 nan 0.000 0.443 797 T N -1.950 112.584 114.554 -0.034 0.000 2.916 797 T HA 0.393 4.750 4.350 0.011 0.000 0.292 797 T C 0.893 175.574 174.700 -0.032 0.000 1.055 797 T CA -0.968 61.117 62.100 -0.025 0.000 1.009 797 T CB 2.296 71.162 68.868 -0.004 0.000 1.118 797 T HN 0.439 nan 8.240 nan 0.000 0.497 798 K N 0.399 120.777 120.400 -0.036 0.000 2.002 798 K HA 0.063 4.389 4.320 0.011 0.000 0.209 798 K C 0.433 177.015 176.600 -0.030 0.000 1.048 798 K CA 1.011 57.269 56.287 -0.048 0.000 0.930 798 K CB -0.192 32.279 32.500 -0.049 0.000 0.714 798 K HN 0.621 nan 8.250 nan 0.000 0.438 799 L N 0.000 121.215 121.223 -0.013 0.000 2.949 799 L HA 0.000 4.347 4.340 0.011 0.000 0.249 799 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 799 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 799 L HN 0.000 nan 8.230 nan 0.000 0.502