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 1v40_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 0.000 177.095 177.300 -0.342 0.000 1.155 602 P CA 0.000 62.940 63.100 -0.266 0.000 0.800 602 P CB 0.000 31.428 31.700 -0.453 0.000 0.726 603 N N 0.820 119.339 118.700 -0.301 0.000 2.422 603 N HA 0.384 5.126 4.740 0.003 0.000 0.266 603 N C -1.094 174.281 175.510 -0.225 0.000 1.007 603 N CA -0.356 52.585 53.050 -0.182 0.000 0.941 603 N CB 0.983 39.418 38.487 -0.086 0.000 1.115 603 N HN 0.321 nan 8.380 nan 0.000 0.492 604 Y N 1.187 121.507 120.300 0.033 0.000 2.377 604 Y HA 0.345 4.896 4.550 0.003 0.000 0.339 604 Y C 0.195 176.129 175.900 0.057 0.000 1.011 604 Y CA -0.777 57.360 58.100 0.062 0.000 1.093 604 Y CB 1.827 40.312 38.460 0.041 0.000 1.201 604 Y HN 0.247 nan 8.280 nan 0.000 0.455 605 K N 3.932 124.491 120.400 0.265 0.000 2.613 605 K HA 0.414 4.736 4.320 0.003 0.000 0.248 605 K C -2.144 174.601 176.600 0.243 0.000 0.959 605 K CA -0.808 55.598 56.287 0.197 0.000 0.855 605 K CB 1.176 33.733 32.500 0.095 0.000 1.143 605 K HN 0.650 nan 8.250 nan 0.000 0.437 606 L N 3.453 124.859 121.223 0.306 0.000 2.275 606 L HA 0.466 4.808 4.340 0.003 0.000 0.288 606 L C -1.033 176.004 176.870 0.278 0.000 1.046 606 L CA 0.508 55.523 54.840 0.290 0.000 0.805 606 L CB 1.687 43.955 42.059 0.350 0.000 1.193 606 L HN 0.552 nan 8.230 nan 0.000 0.426 607 T N 5.460 120.153 114.554 0.231 0.000 2.786 607 T HA 0.558 4.910 4.350 0.003 0.000 0.283 607 T C -1.457 173.338 174.700 0.160 0.000 0.992 607 T CA -0.117 62.117 62.100 0.222 0.000 0.954 607 T CB 0.634 69.647 68.868 0.241 0.000 0.934 607 T HN 0.550 nan 8.240 nan 0.000 0.440 608 Y N 1.860 122.085 120.300 -0.125 0.000 2.788 608 Y HA 0.554 5.106 4.550 0.003 0.000 0.335 608 Y C -1.451 174.263 175.900 -0.310 0.000 1.287 608 Y CA -2.187 55.746 58.100 -0.278 0.000 1.068 608 Y CB 0.863 39.264 38.460 -0.099 0.000 1.340 608 Y HN 0.596 nan 8.280 nan 0.000 0.449 609 F N 1.455 120.967 119.950 -0.729 0.000 2.426 609 F HA 0.157 4.686 4.527 0.003 0.000 0.309 609 F C 0.850 176.524 175.800 -0.210 0.000 1.246 609 F CA -0.162 57.532 58.000 -0.510 0.000 1.229 609 F CB 0.321 38.913 39.000 -0.680 0.000 1.255 609 F HN 0.468 nan 8.300 nan 0.000 0.558 610 N N 2.861 121.617 118.700 0.095 0.000 2.895 610 N HA 0.248 4.990 4.740 0.003 0.000 0.277 610 N C -1.339 174.223 175.510 0.086 0.000 1.185 610 N CA -0.017 53.084 53.050 0.085 0.000 1.106 610 N CB -0.435 38.080 38.487 0.046 0.000 1.422 610 N HN 0.562 nan 8.380 nan 0.000 0.521 611 M N -0.781 118.916 119.600 0.161 0.000 2.790 611 M HA 0.376 4.858 4.480 0.003 0.000 0.272 611 M C -0.032 176.431 176.300 0.272 0.000 1.168 611 M CA -0.971 54.423 55.300 0.158 0.000 0.829 611 M CB 1.582 34.233 32.600 0.086 0.000 1.675 611 M HN -0.138 nan 8.290 nan 0.000 0.505 612 R N 1.037 121.651 120.500 0.190 0.000 2.070 612 R HA 0.219 4.561 4.340 0.003 0.000 0.227 612 R C 1.350 177.747 176.300 0.161 0.000 1.147 612 R CA 1.950 58.156 56.100 0.176 0.000 0.924 612 R CB -0.902 29.457 30.300 0.098 0.000 0.827 612 R HN 1.045 nan 8.270 nan 0.000 0.431 613 G N 0.827 109.692 108.800 0.108 0.000 2.602 613 G HA2 -0.404 3.558 3.960 0.003 0.000 0.306 613 G HA3 -0.404 3.558 3.960 0.003 0.000 0.306 613 G C 0.485 175.326 174.900 -0.099 0.000 1.301 613 G CA 0.871 46.013 45.100 0.069 0.000 0.974 613 G HN 0.426 nan 8.290 nan 0.000 0.547 614 R N 0.721 121.112 120.500 -0.181 0.000 2.307 614 R HA 0.305 4.646 4.340 0.003 0.000 0.199 614 R C 2.664 178.697 176.300 -0.445 0.000 1.000 614 R CA 1.017 56.962 56.100 -0.258 0.000 1.023 614 R CB -0.172 30.045 30.300 -0.139 0.000 0.908 614 R HN 0.546 nan 8.270 nan 0.000 0.473 615 A N 0.335 122.686 122.820 -0.783 0.000 2.169 615 A HA -0.022 4.300 4.320 0.003 0.000 0.210 615 A C 1.759 179.207 177.584 -0.226 0.000 1.168 615 A CA 0.254 51.955 52.037 -0.561 0.000 0.813 615 A CB 0.152 18.721 19.000 -0.719 0.000 0.861 615 A HN 0.087 nan 8.150 nan 0.000 0.481 616 E N 0.345 120.459 120.200 -0.143 0.000 2.118 616 E HA -0.206 4.146 4.350 0.003 0.000 0.195 616 E C 1.565 178.074 176.600 -0.152 0.000 0.992 616 E CA 1.375 57.745 56.400 -0.049 0.000 0.804 616 E CB -0.358 29.303 29.700 -0.064 0.000 0.741 616 E HN 0.516 nan 8.360 nan 0.000 0.458 617 I N 0.133 120.626 120.570 -0.127 0.000 2.264 617 I HA -0.206 3.966 4.170 0.003 0.000 0.248 617 I C 1.909 177.960 176.117 -0.110 0.000 1.111 617 I CA 1.237 62.507 61.300 -0.051 0.000 1.382 617 I CB -0.158 37.943 38.000 0.168 0.000 1.060 617 I HN 0.198 nan 8.210 nan 0.000 0.418 618 I N 0.073 120.519 120.570 -0.206 0.000 2.252 618 I HA -0.259 3.913 4.170 0.003 0.000 0.245 618 I C 2.536 178.402 176.117 -0.417 0.000 1.102 618 I CA 1.115 62.186 61.300 -0.382 0.000 1.385 618 I CB -0.462 37.330 38.000 -0.347 0.000 1.064 618 I HN 0.150 nan 8.210 nan 0.000 0.414 619 R N -0.401 119.953 120.500 -0.243 0.000 2.120 619 R HA -0.174 4.168 4.340 0.003 0.000 0.234 619 R C 2.292 178.359 176.300 -0.388 0.000 1.123 619 R CA 1.322 57.223 56.100 -0.332 0.000 0.975 619 R CB -0.425 29.707 30.300 -0.278 0.000 0.866 619 R HN 0.297 nan 8.270 nan 0.000 0.446 620 Y N 1.053 121.113 120.300 -0.400 0.000 2.200 620 Y HA -0.099 4.453 4.550 0.003 0.000 0.290 620 Y C 2.184 177.949 175.900 -0.226 0.000 1.137 620 Y CA 0.563 58.443 58.100 -0.368 0.000 1.163 620 Y CB -0.359 37.881 38.460 -0.367 0.000 0.988 620 Y HN -0.040 nan 8.280 nan 0.000 0.518 621 I N -1.527 119.038 120.570 -0.009 0.000 2.179 621 I HA -0.345 3.827 4.170 0.003 0.000 0.242 621 I C 2.102 178.144 176.117 -0.124 0.000 1.088 621 I CA 1.456 62.728 61.300 -0.046 0.000 1.357 621 I CB -0.617 37.193 38.000 -0.317 0.000 1.051 621 I HN 0.080 nan 8.210 nan 0.000 0.409 622 F N 0.867 120.649 119.950 -0.279 0.000 2.126 622 F HA -0.283 4.245 4.527 0.003 0.000 0.299 622 F C 2.662 178.376 175.800 -0.143 0.000 1.096 622 F CA 1.032 58.840 58.000 -0.319 0.000 1.255 622 F CB -0.369 38.232 39.000 -0.665 0.000 0.997 622 F HN 0.049 nan 8.300 nan 0.000 0.479 623 A N -0.524 122.311 122.820 0.025 0.000 1.858 623 A HA -0.284 4.038 4.320 0.003 0.000 0.216 623 A C 1.933 179.564 177.584 0.077 0.000 1.190 623 A CA 1.626 53.675 52.037 0.020 0.000 0.617 623 A CB -1.494 17.453 19.000 -0.090 0.000 0.827 623 A HN 0.517 nan 8.150 nan 0.000 0.443 624 Y N 0.456 120.755 120.300 -0.002 0.000 2.165 624 Y HA -0.133 4.419 4.550 0.003 0.000 0.286 624 Y C 1.764 177.701 175.900 0.062 0.000 1.155 624 Y CA 1.950 60.096 58.100 0.077 0.000 1.164 624 Y CB -0.162 38.450 38.460 0.254 0.000 0.978 624 Y HN 0.202 nan 8.280 nan 0.000 0.513 625 L N 0.126 121.443 121.223 0.158 0.000 2.599 625 L HA -0.011 4.331 4.340 0.003 0.000 0.230 625 L C 0.437 177.318 176.870 0.018 0.000 1.141 625 L CA 0.900 55.777 54.840 0.062 0.000 0.877 625 L CB -0.389 41.724 42.059 0.089 0.000 1.009 625 L HN 0.185 nan 8.230 nan 0.000 0.447 626 D N 1.148 121.563 120.400 0.026 0.000 2.699 626 D HA -0.215 4.427 4.640 0.003 0.000 0.239 626 D C -0.374 175.966 176.300 0.067 0.000 1.136 626 D CA 0.598 54.617 54.000 0.032 0.000 0.668 626 D CB -1.044 39.752 40.800 -0.008 0.000 1.060 626 D HN 0.241 nan 8.370 nan 0.000 0.429 627 I N 1.215 121.854 120.570 0.116 0.000 2.404 627 I HA 0.195 4.367 4.170 0.003 0.000 0.293 627 I C 0.777 176.945 176.117 0.086 0.000 0.992 627 I CA -0.986 60.393 61.300 0.132 0.000 1.149 627 I CB 1.541 39.674 38.000 0.222 0.000 1.315 627 I HN -0.102 nan 8.210 nan 0.000 0.446 628 Q N 5.922 125.762 119.800 0.066 0.000 2.340 628 Q HA 0.377 4.719 4.340 0.003 0.000 0.249 628 Q C -1.065 174.932 176.000 -0.004 0.000 0.957 628 Q CA -0.024 55.791 55.803 0.020 0.000 0.882 628 Q CB 1.607 30.354 28.738 0.013 0.000 1.235 628 Q HN 0.636 nan 8.270 nan 0.000 0.439 629 Y N -2.876 117.233 120.300 -0.318 0.000 2.702 629 Y HA 0.349 4.901 4.550 0.003 0.000 0.336 629 Y C -1.043 174.738 175.900 -0.199 0.000 1.203 629 Y CA -1.188 56.691 58.100 -0.367 0.000 1.072 629 Y CB 1.155 38.994 38.460 -1.035 0.000 1.327 629 Y HN 0.526 nan 8.280 nan 0.000 0.456 630 E N 1.939 122.066 120.200 -0.122 0.000 2.105 630 E HA 0.093 4.445 4.350 0.003 0.000 0.285 630 E C -1.223 175.335 176.600 -0.070 0.000 1.055 630 E CA -0.490 55.829 56.400 -0.135 0.000 0.843 630 E CB 0.534 30.230 29.700 -0.008 0.000 1.067 630 E HN 0.621 nan 8.360 nan 0.000 0.398 631 D N 3.839 124.090 120.400 -0.249 0.000 2.517 631 D HA 0.017 4.659 4.640 0.003 0.000 0.220 631 D C -0.961 175.428 176.300 0.149 0.000 1.158 631 D CA -0.297 53.710 54.000 0.012 0.000 0.992 631 D CB -0.184 40.574 40.800 -0.070 0.000 1.058 631 D HN 0.418 nan 8.370 nan 0.000 0.516 632 H N 2.970 122.099 119.070 0.098 0.000 2.864 632 H HA 0.328 4.886 4.556 0.003 0.000 0.281 632 H C -0.375 175.014 175.328 0.102 0.000 1.093 632 H CA -0.213 55.885 56.048 0.084 0.000 1.453 632 H CB 0.140 29.949 29.762 0.078 0.000 1.462 632 H HN 0.142 nan 8.280 nan 0.000 0.480 633 R N 5.971 126.353 120.500 -0.197 0.000 2.265 633 R HA 0.317 4.659 4.340 0.003 0.000 0.328 633 R C -0.120 176.004 176.300 -0.294 0.000 0.969 633 R CA -0.764 55.243 56.100 -0.155 0.000 0.832 633 R CB 1.068 31.370 30.300 0.002 0.000 1.139 633 R HN 0.671 nan 8.270 nan 0.000 0.457 634 I N -1.325 119.087 120.570 -0.263 0.000 2.566 634 I HA 0.431 4.603 4.170 0.003 0.000 0.303 634 I C 0.010 176.154 176.117 0.044 0.000 0.983 634 I CA -0.892 60.316 61.300 -0.153 0.000 1.235 634 I CB 1.440 39.370 38.000 -0.116 0.000 1.386 634 I HN 0.285 nan 8.210 nan 0.000 0.494 635 E N 3.659 123.904 120.200 0.075 0.000 2.349 635 E HA 0.113 4.464 4.350 0.003 0.000 0.265 635 E C 0.624 177.339 176.600 0.191 0.000 1.064 635 E CA -0.476 55.987 56.400 0.105 0.000 0.886 635 E CB 1.089 30.830 29.700 0.069 0.000 1.036 635 E HN 0.637 nan 8.360 nan 0.000 0.413 636 Q N 1.131 121.013 119.800 0.138 0.000 2.133 636 Q HA -0.214 4.128 4.340 0.003 0.000 0.208 636 Q C 1.784 177.926 176.000 0.235 0.000 0.991 636 Q CA 1.982 57.883 55.803 0.164 0.000 0.867 636 Q CB -0.403 28.335 28.738 -0.000 0.000 0.911 636 Q HN 0.629 nan 8.270 nan 0.000 0.417 637 A N 1.068 123.978 122.820 0.149 0.000 2.070 637 A HA -0.161 4.160 4.320 0.003 0.000 0.220 637 A C 1.367 179.044 177.584 0.154 0.000 1.159 637 A CA 1.570 53.686 52.037 0.130 0.000 0.656 637 A CB -0.170 18.879 19.000 0.082 0.000 0.800 637 A HN 0.185 nan 8.150 nan 0.000 0.453 638 D N -2.053 118.460 120.400 0.188 0.000 2.339 638 D HA -0.022 4.620 4.640 0.003 0.000 0.217 638 D C 1.303 177.772 176.300 0.282 0.000 1.050 638 D CA -0.154 53.958 54.000 0.186 0.000 0.856 638 D CB -0.271 40.622 40.800 0.155 0.000 0.922 638 D HN 0.783 nan 8.370 nan 0.000 0.518 639 W N 1.669 123.030 121.300 0.102 0.000 2.407 639 W HA -0.077 4.585 4.660 0.003 0.000 0.305 639 W C -1.235 175.327 176.519 0.071 0.000 1.196 639 W CA 0.294 57.701 57.345 0.103 0.000 1.311 639 W CB -0.668 28.942 29.460 0.249 0.000 1.135 639 W HN -0.017 nan 8.180 nan 0.000 0.514 640 P HA -0.256 nan 4.420 nan 0.000 0.214 640 P C 0.968 178.122 177.300 -0.243 0.000 1.169 640 P CA 2.545 65.489 63.100 -0.260 0.000 0.908 640 P CB -0.273 31.376 31.700 -0.085 0.000 0.791 641 E N -1.316 118.825 120.200 -0.099 0.000 2.209 641 E HA -0.144 4.208 4.350 0.003 0.000 0.196 641 E C 1.892 178.439 176.600 -0.088 0.000 0.993 641 E CA 0.854 57.209 56.400 -0.075 0.000 0.819 641 E CB -0.627 29.065 29.700 -0.013 0.000 0.745 641 E HN 0.182 nan 8.360 nan 0.000 0.477 642 I N 0.504 121.028 120.570 -0.076 0.000 2.277 642 I HA -0.171 4.001 4.170 0.003 0.000 0.243 642 I C 2.235 178.227 176.117 -0.208 0.000 1.094 642 I CA 1.034 62.320 61.300 -0.023 0.000 1.393 642 I CB -0.955 37.177 38.000 0.219 0.000 1.078 642 I HN 0.117 nan 8.210 nan 0.000 0.417 643 K N 1.203 121.194 120.400 -0.681 0.000 2.089 643 K HA -0.202 4.120 4.320 0.003 0.000 0.210 643 K C 2.116 178.488 176.600 -0.380 0.000 1.048 643 K CA 2.056 57.806 56.287 -0.894 0.000 0.926 643 K CB 0.040 31.670 32.500 -1.450 0.000 0.714 643 K HN 0.135 nan 8.250 nan 0.000 0.448 644 S N -0.141 115.383 115.700 -0.294 0.000 2.469 644 S HA -0.097 4.374 4.470 0.003 0.000 0.238 644 S C 1.638 176.162 174.600 -0.126 0.000 0.998 644 S CA 1.601 59.694 58.200 -0.178 0.000 0.957 644 S CB -0.185 62.929 63.200 -0.142 0.000 0.764 644 S HN 0.668 nan 8.310 nan 0.000 0.514 645 T N -0.704 113.785 114.554 -0.108 0.000 3.086 645 T HA 0.354 4.706 4.350 0.003 0.000 0.250 645 T C 0.436 175.102 174.700 -0.055 0.000 1.074 645 T CA -0.181 61.879 62.100 -0.067 0.000 0.988 645 T CB -0.233 68.615 68.868 -0.035 0.000 0.988 645 T HN 0.128 nan 8.240 nan 0.000 0.530 646 L N 2.372 123.559 121.223 -0.060 0.000 2.421 646 L HA 0.354 4.696 4.340 0.003 0.000 0.263 646 L C -0.541 176.264 176.870 -0.108 0.000 1.122 646 L CA -2.284 52.538 54.840 -0.029 0.000 0.804 646 L CB 0.888 42.983 42.059 0.060 0.000 1.150 646 L HN -0.050 nan 8.230 nan 0.000 0.457 647 P HA -0.185 nan 4.420 nan 0.000 0.213 647 P C 0.631 177.535 177.300 -0.659 0.000 1.170 647 P CA 1.847 64.717 63.100 -0.383 0.000 0.898 647 P CB 0.154 31.688 31.700 -0.276 0.000 0.787 648 F N -1.556 118.299 119.950 -0.158 0.000 2.805 648 F HA 0.484 5.013 4.527 0.003 0.000 0.317 648 F C 1.419 177.225 175.800 0.010 0.000 1.146 648 F CA -0.025 57.931 58.000 -0.073 0.000 1.265 648 F CB -0.060 38.890 39.000 -0.082 0.000 0.992 648 F HN 0.045 nan 8.300 nan 0.000 0.511 649 G N 0.958 109.820 108.800 0.103 0.000 2.258 649 G HA2 -0.274 3.688 3.960 0.003 0.000 0.274 649 G HA3 -0.274 3.688 3.960 0.003 0.000 0.274 649 G C 0.152 175.258 174.900 0.344 0.000 1.021 649 G CA 0.281 45.456 45.100 0.124 0.000 0.798 649 G HN 0.170 nan 8.290 nan 0.000 0.507 650 K N -0.369 120.256 120.400 0.375 0.000 2.443 650 K HA 0.779 5.101 4.320 0.003 0.000 0.251 650 K C 0.471 177.267 176.600 0.328 0.000 0.972 650 K CA -0.813 55.719 56.287 0.408 0.000 0.833 650 K CB 2.257 34.933 32.500 0.293 0.000 1.317 650 K HN 0.521 nan 8.250 nan 0.000 0.441 651 I N -1.597 119.073 120.570 0.167 0.000 3.002 651 I HA 0.595 4.767 4.170 0.003 0.000 0.310 651 I C -2.371 173.857 176.117 0.185 0.000 1.087 651 I CA -2.580 58.778 61.300 0.098 0.000 1.017 651 I CB 2.053 39.944 38.000 -0.181 0.000 1.226 651 I HN 0.286 nan 8.210 nan 0.000 0.443 652 P HA 0.345 nan 4.420 nan 0.000 0.272 652 P C -0.919 176.444 177.300 0.105 0.000 1.230 652 P CA 0.037 63.193 63.100 0.093 0.000 0.788 652 P CB 1.289 32.908 31.700 -0.134 0.000 0.949 653 I N -1.553 119.091 120.570 0.123 0.000 2.865 653 I HA 0.658 4.830 4.170 0.003 0.000 0.302 653 I C -1.417 174.778 176.117 0.130 0.000 1.140 653 I CA -1.562 59.823 61.300 0.141 0.000 1.021 653 I CB 2.273 40.372 38.000 0.166 0.000 1.233 653 I HN 0.108 nan 8.210 nan 0.000 0.427 654 L N 3.331 124.626 121.223 0.121 0.000 2.406 654 L HA 0.532 4.874 4.340 0.003 0.000 0.272 654 L C -0.844 176.113 176.870 0.145 0.000 0.980 654 L CA 0.094 55.027 54.840 0.155 0.000 0.831 654 L CB 1.824 43.974 42.059 0.152 0.000 1.253 654 L HN 0.680 nan 8.230 nan 0.000 0.406 655 E N 4.097 124.391 120.200 0.156 0.000 2.200 655 E HA 0.517 4.869 4.350 0.003 0.000 0.283 655 E C -1.172 175.494 176.600 0.111 0.000 1.015 655 E CA -0.573 55.890 56.400 0.104 0.000 0.819 655 E CB 1.954 31.699 29.700 0.075 0.000 1.081 655 E HN 0.413 nan 8.360 nan 0.000 0.397 656 V N 3.742 123.682 119.914 0.043 0.000 2.380 656 V HA 0.082 4.204 4.120 0.003 0.000 0.286 656 V C -0.600 175.450 176.094 -0.074 0.000 1.015 656 V CA -0.887 61.390 62.300 -0.039 0.000 0.834 656 V CB 1.291 33.116 31.823 0.002 0.000 1.009 656 V HN 0.744 nan 8.190 nan 0.000 0.428 657 D N 4.514 124.850 120.400 -0.107 0.000 2.697 657 D HA -0.181 4.461 4.640 0.003 0.000 0.235 657 D C 1.383 177.657 176.300 -0.042 0.000 1.167 657 D CA 1.937 55.891 54.000 -0.077 0.000 0.656 657 D CB -1.034 39.718 40.800 -0.080 0.000 1.025 657 D HN 1.396 nan 8.370 nan 0.000 0.419 658 G N -1.592 107.191 108.800 -0.028 0.000 2.205 658 G HA2 -0.318 3.643 3.960 0.003 0.000 0.261 658 G HA3 -0.318 3.643 3.960 0.003 0.000 0.261 658 G C 0.326 175.221 174.900 -0.008 0.000 0.980 658 G CA 0.453 45.543 45.100 -0.016 0.000 0.632 658 G HN 0.518 nan 8.290 nan 0.000 0.533 659 L N 1.199 122.416 121.223 -0.009 0.000 2.325 659 L HA 0.597 4.939 4.340 0.003 0.000 0.278 659 L C 0.188 177.064 176.870 0.009 0.000 1.023 659 L CA -0.803 54.034 54.840 -0.004 0.000 0.811 659 L CB 2.021 44.070 42.059 -0.017 0.000 1.249 659 L HN 0.045 nan 8.230 nan 0.000 0.431 660 T N 4.008 118.578 114.554 0.028 0.000 2.799 660 T HA 0.586 4.938 4.350 0.003 0.000 0.286 660 T C -0.115 174.630 174.700 0.076 0.000 0.973 660 T CA -0.329 61.806 62.100 0.058 0.000 1.035 660 T CB 0.888 69.799 68.868 0.071 0.000 0.932 660 T HN 0.265 nan 8.240 nan 0.000 0.469 661 L N 4.682 125.947 121.223 0.070 0.000 2.342 661 L HA 0.638 4.980 4.340 0.003 0.000 0.271 661 L C 0.277 177.231 176.870 0.140 0.000 1.008 661 L CA -1.152 53.716 54.840 0.045 0.000 0.818 661 L CB 1.512 43.511 42.059 -0.100 0.000 1.296 661 L HN 0.767 nan 8.230 nan 0.000 0.427 662 H N 1.469 120.546 119.070 0.012 0.000 2.906 662 H HA 0.514 5.072 4.556 0.003 0.000 0.337 662 H C -1.362 173.960 175.328 -0.009 0.000 1.257 662 H CA -0.878 55.191 56.048 0.034 0.000 1.192 662 H CB 1.787 31.612 29.762 0.105 0.000 1.912 662 H HN 0.503 nan 8.280 nan 0.000 0.573 663 Q N 0.531 120.342 119.800 0.018 0.000 2.584 663 Q HA -0.140 4.202 4.340 0.003 0.000 0.235 663 Q C 1.181 177.132 176.000 -0.082 0.000 1.360 663 Q CA 0.792 56.557 55.803 -0.063 0.000 0.626 663 Q CB -0.939 27.679 28.738 -0.200 0.000 0.753 663 Q HN 1.049 nan 8.270 nan 0.000 0.316 664 S N 1.896 117.563 115.700 -0.055 0.000 2.372 664 S HA -0.200 4.271 4.470 0.003 0.000 0.227 664 S C 1.696 176.224 174.600 -0.119 0.000 1.044 664 S CA 1.741 59.883 58.200 -0.096 0.000 1.050 664 S CB -0.132 63.016 63.200 -0.087 0.000 0.901 664 S HN 0.627 nan 8.310 nan 0.000 0.447 665 L N 1.226 122.402 121.223 -0.079 0.000 2.156 665 L HA 0.078 4.420 4.340 0.003 0.000 0.208 665 L C 3.207 180.021 176.870 -0.093 0.000 1.095 665 L CA 0.934 55.746 54.840 -0.046 0.000 0.770 665 L CB -0.946 41.123 42.059 0.017 0.000 0.914 665 L HN 0.482 nan 8.230 nan 0.000 0.439 666 A N 0.676 123.431 122.820 -0.109 0.000 1.902 666 A HA -0.156 4.166 4.320 0.003 0.000 0.217 666 A C 2.210 179.704 177.584 -0.151 0.000 1.181 666 A CA 1.403 53.365 52.037 -0.126 0.000 0.623 666 A CB -0.533 18.362 19.000 -0.175 0.000 0.818 666 A HN 0.325 nan 8.150 nan 0.000 0.443 667 I N -0.314 120.154 120.570 -0.171 0.000 2.202 667 I HA -0.245 3.926 4.170 0.003 0.000 0.242 667 I C 2.994 178.957 176.117 -0.258 0.000 1.091 667 I CA 0.983 62.189 61.300 -0.157 0.000 1.368 667 I CB -0.403 37.507 38.000 -0.150 0.000 1.058 667 I HN 0.343 nan 8.210 nan 0.000 0.410 668 A N 0.842 123.414 122.820 -0.414 0.000 1.908 668 A HA -0.280 4.042 4.320 0.003 0.000 0.218 668 A C 2.445 179.430 177.584 -0.998 0.000 1.181 668 A CA 2.051 53.651 52.037 -0.729 0.000 0.627 668 A CB -0.727 17.782 19.000 -0.818 0.000 0.818 668 A HN 0.365 nan 8.150 nan 0.000 0.445 669 R N -2.024 117.978 120.500 -0.829 0.000 2.081 669 R HA -0.189 4.153 4.340 0.003 0.000 0.235 669 R C 2.104 178.192 176.300 -0.354 0.000 1.131 669 R CA 1.869 57.609 56.100 -0.601 0.000 0.960 669 R CB -0.508 29.693 30.300 -0.165 0.000 0.856 669 R HN 0.650 nan 8.270 nan 0.000 0.436 670 Y N 1.079 121.177 120.300 -0.338 0.000 2.145 670 Y HA -0.183 4.370 4.550 0.004 0.000 0.286 670 Y C 1.720 177.471 175.900 -0.248 0.000 1.145 670 Y CA 1.708 59.672 58.100 -0.227 0.000 1.148 670 Y CB -0.290 38.070 38.460 -0.167 0.000 0.981 670 Y HN 0.040 nan 8.280 nan 0.000 0.507 671 L N -0.086 120.864 121.223 -0.456 0.000 2.201 671 L HA -0.148 4.194 4.340 0.003 0.000 0.212 671 L C 2.300 178.873 176.870 -0.495 0.000 1.105 671 L CA 1.726 56.230 54.840 -0.560 0.000 0.775 671 L CB -0.804 40.879 42.059 -0.627 0.000 0.913 671 L HN 0.436 nan 8.230 nan 0.000 0.440 672 T N -4.359 109.888 114.554 -0.512 0.000 3.065 672 T HA 0.024 4.376 4.350 0.003 0.000 0.252 672 T C 0.906 175.441 174.700 -0.275 0.000 1.099 672 T CA -0.276 61.580 62.100 -0.407 0.000 1.063 672 T CB -0.023 68.511 68.868 -0.556 0.000 0.948 672 T HN 0.050 nan 8.240 nan 0.000 0.506 673 K N 2.409 122.637 120.400 -0.286 0.000 2.489 673 K HA 0.040 4.362 4.320 0.003 0.000 0.278 673 K C 0.057 176.563 176.600 -0.156 0.000 1.000 673 K CA 0.218 56.390 56.287 -0.191 0.000 1.012 673 K CB 0.115 32.501 32.500 -0.190 0.000 0.903 673 K HN 0.250 nan 8.250 nan 0.000 0.485 674 N N 0.471 119.112 118.700 -0.099 0.000 2.782 674 N HA -0.164 4.578 4.740 0.003 0.000 0.251 674 N C -0.368 175.104 175.510 -0.063 0.000 1.101 674 N CA 1.646 54.654 53.050 -0.071 0.000 0.764 674 N CB -1.550 36.894 38.487 -0.071 0.000 1.122 674 N HN 0.839 nan 8.380 nan 0.000 0.561 675 T N -3.678 110.834 114.554 -0.070 0.000 2.907 675 T HA 0.420 4.772 4.350 0.003 0.000 0.290 675 T C 0.919 175.597 174.700 -0.037 0.000 1.066 675 T CA -0.294 61.779 62.100 -0.044 0.000 1.012 675 T CB 2.080 70.918 68.868 -0.050 0.000 1.184 675 T HN 0.005 nan 8.240 nan 0.000 0.522 676 D N 0.399 120.795 120.400 -0.008 0.000 2.348 676 D HA -0.059 4.583 4.640 0.003 0.000 0.216 676 D C 1.599 177.835 176.300 -0.106 0.000 0.970 676 D CA 0.420 54.401 54.000 -0.031 0.000 0.889 676 D CB -0.144 40.664 40.800 0.012 0.000 0.912 676 D HN 0.511 nan 8.370 nan 0.000 0.524 677 L N 0.183 121.324 121.223 -0.137 0.000 2.418 677 L HA 0.120 4.462 4.340 0.003 0.000 0.218 677 L C 2.640 179.500 176.870 -0.018 0.000 1.125 677 L CA 0.528 55.235 54.840 -0.222 0.000 0.835 677 L CB -0.122 41.746 42.059 -0.318 0.000 0.953 677 L HN 0.023 nan 8.230 nan 0.000 0.454 678 A N 0.056 122.875 122.820 -0.002 0.000 1.968 678 A HA 0.326 4.647 4.320 0.003 0.000 0.217 678 A C 1.182 178.808 177.584 0.071 0.000 1.169 678 A CA 1.153 53.247 52.037 0.094 0.000 0.638 678 A CB -0.246 18.758 19.000 0.006 0.000 0.812 678 A HN 0.418 nan 8.150 nan 0.000 0.446 679 G N -1.837 106.962 108.800 -0.002 0.000 2.351 679 G HA2 0.031 3.993 3.960 0.003 0.000 0.472 679 G HA3 0.031 3.993 3.960 0.003 0.000 0.472 679 G C -0.334 174.556 174.900 -0.016 0.000 1.570 679 G CA -0.161 44.931 45.100 -0.013 0.000 0.921 679 G HN 0.195 nan 8.290 nan 0.000 0.674 680 N N -0.650 118.041 118.700 -0.015 0.000 2.412 680 N HA 0.212 4.954 4.740 0.003 0.000 0.184 680 N C 0.808 176.315 175.510 -0.004 0.000 1.101 680 N CA 0.877 53.921 53.050 -0.011 0.000 0.881 680 N CB 0.499 38.980 38.487 -0.010 0.000 0.969 680 N HN 0.907 nan 8.380 nan 0.000 0.459 681 T N -3.783 110.770 114.554 -0.002 0.000 2.853 681 T HA 0.217 4.569 4.350 0.003 0.000 0.311 681 T C 0.359 175.050 174.700 -0.016 0.000 1.307 681 T CA -0.852 61.245 62.100 -0.005 0.000 1.019 681 T CB 1.938 70.808 68.868 0.004 0.000 1.264 681 T HN -0.138 nan 8.240 nan 0.000 0.497 682 E N 0.364 120.550 120.200 -0.022 0.000 2.118 682 E HA -0.131 4.221 4.350 0.003 0.000 0.195 682 E C 1.760 178.319 176.600 -0.067 0.000 0.992 682 E CA 1.295 57.674 56.400 -0.036 0.000 0.804 682 E CB -0.183 29.499 29.700 -0.031 0.000 0.741 682 E HN 0.593 nan 8.360 nan 0.000 0.458 683 M N 0.382 119.937 119.600 -0.075 0.000 2.200 683 M HA -0.125 4.357 4.480 0.003 0.000 0.265 683 M C 1.903 178.071 176.300 -0.219 0.000 1.066 683 M CA 1.215 56.418 55.300 -0.162 0.000 1.127 683 M CB 0.050 32.587 32.600 -0.105 0.000 1.379 683 M HN 0.048 nan 8.290 nan 0.000 0.420 684 E N -0.177 120.003 120.200 -0.035 0.000 2.152 684 E HA -0.199 4.153 4.350 0.003 0.000 0.192 684 E C 1.924 178.529 176.600 0.008 0.000 0.983 684 E CA 0.844 57.286 56.400 0.070 0.000 0.818 684 E CB -0.068 29.680 29.700 0.079 0.000 0.758 684 E HN 0.600 nan 8.360 nan 0.000 0.467 685 Q N 0.047 119.829 119.800 -0.030 0.000 2.119 685 Q HA -0.160 4.181 4.340 0.003 0.000 0.201 685 Q C 2.365 178.335 176.000 -0.049 0.000 0.972 685 Q CA 1.132 56.924 55.803 -0.019 0.000 0.847 685 Q CB -0.215 28.518 28.738 -0.008 0.000 0.903 685 Q HN 0.312 nan 8.270 nan 0.000 0.433 686 C N 0.320 119.548 119.300 -0.119 0.000 2.446 686 C HA -0.139 4.323 4.460 0.003 0.000 0.277 686 C C 2.467 177.378 174.990 -0.131 0.000 1.275 686 C CA 0.647 59.573 59.018 -0.152 0.000 1.727 686 C CB -0.867 26.731 27.740 -0.237 0.000 2.010 686 C HN 0.535 nan 8.230 nan 0.000 0.486 687 H N -0.001 119.055 119.070 -0.023 0.000 2.387 687 H HA -0.059 4.499 4.556 0.003 0.000 0.299 687 H C 2.383 177.656 175.328 -0.091 0.000 1.090 687 H CA 1.934 57.971 56.048 -0.017 0.000 1.332 687 H CB -0.793 29.008 29.762 0.065 0.000 1.386 687 H HN 0.409 nan 8.280 nan 0.000 0.516 688 V N 1.401 121.306 119.914 -0.014 0.000 2.261 688 V HA -0.233 3.889 4.120 0.003 0.000 0.246 688 V C 2.092 177.991 176.094 -0.325 0.000 1.047 688 V CA 2.083 64.255 62.300 -0.213 0.000 1.015 688 V CB -0.344 31.327 31.823 -0.253 0.000 0.642 688 V HN 0.332 nan 8.190 nan 0.000 0.446 689 D N 0.281 120.561 120.400 -0.200 0.000 2.123 689 D HA -0.143 4.498 4.640 0.003 0.000 0.196 689 D C 2.194 178.401 176.300 -0.155 0.000 0.992 689 D CA 1.697 55.595 54.000 -0.169 0.000 0.833 689 D CB -0.367 40.404 40.800 -0.049 0.000 0.954 689 D HN 0.452 nan 8.370 nan 0.000 0.455 690 A N 0.904 123.661 122.820 -0.105 0.000 1.898 690 A HA -0.139 4.183 4.320 0.003 0.000 0.216 690 A C 2.169 179.674 177.584 -0.131 0.000 1.181 690 A CA 0.830 52.817 52.037 -0.083 0.000 0.620 690 A CB -0.443 18.543 19.000 -0.024 0.000 0.819 690 A HN 0.108 nan 8.150 nan 0.000 0.442 691 I N -0.092 120.368 120.570 -0.184 0.000 2.252 691 I HA -0.158 4.014 4.170 0.003 0.000 0.245 691 I C 2.535 178.573 176.117 -0.132 0.000 1.102 691 I CA 1.023 62.193 61.300 -0.217 0.000 1.385 691 I CB -1.301 36.551 38.000 -0.247 0.000 1.064 691 I HN 0.124 nan 8.210 nan 0.000 0.414 692 V N 1.089 120.869 119.914 -0.222 0.000 2.287 692 V HA -0.284 3.838 4.120 0.003 0.000 0.248 692 V C 2.178 178.240 176.094 -0.054 0.000 1.053 692 V CA 2.003 64.164 62.300 -0.232 0.000 1.027 692 V CB -0.610 30.801 31.823 -0.686 0.000 0.646 692 V HN 0.304 nan 8.190 nan 0.000 0.447 693 D N -0.497 119.860 120.400 -0.072 0.000 2.144 693 D HA -0.116 4.526 4.640 0.003 0.000 0.200 693 D C 2.304 178.638 176.300 0.057 0.000 0.978 693 D CA 1.571 55.574 54.000 0.005 0.000 0.833 693 D CB -0.327 40.465 40.800 -0.014 0.000 0.961 693 D HN 0.373 nan 8.370 nan 0.000 0.470 694 T N 0.698 115.265 114.554 0.022 0.000 2.746 694 T HA -0.071 4.280 4.350 0.003 0.000 0.267 694 T C 2.147 176.921 174.700 0.124 0.000 1.039 694 T CA 0.607 62.728 62.100 0.035 0.000 1.142 694 T CB -0.207 68.628 68.868 -0.054 0.000 0.866 694 T HN 0.126 nan 8.240 nan 0.000 0.444 695 L N 0.595 121.917 121.223 0.165 0.000 2.056 695 L HA -0.090 4.252 4.340 0.003 0.000 0.207 695 L C 2.533 179.596 176.870 0.322 0.000 1.078 695 L CA 1.358 56.356 54.840 0.264 0.000 0.749 695 L CB -0.487 41.757 42.059 0.308 0.000 0.901 695 L HN 0.209 nan 8.230 nan 0.000 0.433 696 D N -0.112 120.505 120.400 0.362 0.000 2.144 696 D HA -0.196 4.446 4.640 0.003 0.000 0.200 696 D C 1.724 178.170 176.300 0.243 0.000 0.978 696 D CA 1.020 55.220 54.000 0.333 0.000 0.833 696 D CB 0.109 41.082 40.800 0.288 0.000 0.961 696 D HN 0.173 nan 8.370 nan 0.000 0.470 697 D N -0.733 119.792 120.400 0.208 0.000 2.123 697 D HA -0.174 4.468 4.640 0.003 0.000 0.196 697 D C 1.687 178.124 176.300 0.228 0.000 0.992 697 D CA 0.618 54.724 54.000 0.178 0.000 0.833 697 D CB -0.429 40.456 40.800 0.142 0.000 0.954 697 D HN 0.256 nan 8.370 nan 0.000 0.455 698 F N 0.909 120.941 119.950 0.136 0.000 2.146 698 F HA -0.121 4.407 4.527 0.003 0.000 0.298 698 F C 2.156 178.136 175.800 0.300 0.000 1.096 698 F CA 0.961 59.060 58.000 0.165 0.000 1.275 698 F CB -0.138 38.964 39.000 0.170 0.000 1.008 698 F HN -0.173 nan 8.300 nan 0.000 0.480 699 M N -0.454 119.311 119.600 0.275 0.000 2.159 699 M HA -0.153 4.329 4.480 0.003 0.000 0.263 699 M C 2.145 178.698 176.300 0.421 0.000 1.063 699 M CA 1.251 56.736 55.300 0.308 0.000 1.110 699 M CB -1.709 31.035 32.600 0.239 0.000 1.374 699 M HN 0.043 nan 8.290 nan 0.000 0.411 700 S N -0.328 115.534 115.700 0.270 0.000 2.555 700 S HA -0.072 4.400 4.470 0.003 0.000 0.230 700 S C 1.984 176.642 174.600 0.097 0.000 0.978 700 S CA 0.420 58.764 58.200 0.239 0.000 0.934 700 S CB -0.465 62.836 63.200 0.168 0.000 0.766 700 S HN 0.492 nan 8.310 nan 0.000 0.533 701 C N 0.737 119.994 119.300 -0.072 0.000 2.468 701 C HA 0.237 4.699 4.460 0.003 0.000 0.277 701 C C 0.769 175.431 174.990 -0.548 0.000 1.400 701 C CA -0.588 58.235 59.018 -0.326 0.000 1.770 701 C CB -1.212 26.202 27.740 -0.543 0.000 1.905 701 C HN 0.419 nan 8.230 nan 0.000 0.519 702 F N 2.801 122.364 119.950 -0.645 0.000 2.495 702 F HA 0.233 4.762 4.527 0.003 0.000 0.365 702 F C -1.429 173.883 175.800 -0.814 0.000 1.090 702 F CA -2.190 55.149 58.000 -1.101 0.000 1.235 702 F CB 0.009 37.755 39.000 -2.089 0.000 1.119 702 F HN 0.054 nan 8.300 nan 0.000 0.562 703 P HA -0.011 nan 4.420 nan 0.000 0.230 703 P C 0.145 177.506 177.300 0.102 0.000 1.791 703 P CA -0.001 63.075 63.100 -0.039 0.000 1.020 703 P CB -0.450 31.256 31.700 0.010 0.000 1.977 704 W N 1.878 123.322 121.300 0.239 0.000 2.364 704 W HA -0.079 4.583 4.660 0.003 0.000 0.281 704 W C 2.113 178.693 176.519 0.101 0.000 1.219 704 W CA 0.902 58.369 57.345 0.205 0.000 1.220 704 W CB -0.901 28.647 29.460 0.146 0.000 1.127 704 W HN 0.253 nan 8.180 nan 0.000 0.556 705 A N -0.093 122.895 122.820 0.280 0.000 2.308 705 A HA 0.108 4.430 4.320 0.003 0.000 0.217 705 A C 0.515 178.160 177.584 0.100 0.000 1.216 705 A CA -0.124 52.014 52.037 0.169 0.000 0.864 705 A CB -0.424 18.674 19.000 0.164 0.000 0.902 705 A HN 0.021 nan 8.150 nan 0.000 0.499 706 E N 0.601 120.850 120.200 0.081 0.000 2.493 706 E HA 0.086 4.438 4.350 0.003 0.000 0.255 706 E C 0.757 177.367 176.600 0.017 0.000 0.999 706 E CA 0.326 56.749 56.400 0.038 0.000 0.934 706 E CB 0.592 30.303 29.700 0.018 0.000 0.940 706 E HN 0.145 nan 8.360 nan 0.000 0.473 707 K N 3.143 123.553 120.400 0.017 0.000 2.062 707 K HA 0.009 4.331 4.320 0.003 0.000 0.205 707 K C -0.029 176.568 176.600 -0.006 0.000 1.051 707 K CA 1.082 57.374 56.287 0.008 0.000 0.941 707 K CB 0.074 32.583 32.500 0.015 0.000 0.719 707 K HN 0.402 nan 8.250 nan 0.000 0.440 708 K N 1.833 122.229 120.400 -0.007 0.000 2.363 708 K HA 0.027 4.349 4.320 0.003 0.000 0.289 708 K C 0.743 177.325 176.600 -0.031 0.000 1.063 708 K CA -0.203 56.076 56.287 -0.014 0.000 0.967 708 K CB 0.783 33.278 32.500 -0.008 0.000 0.987 708 K HN 0.022 nan 8.250 nan 0.000 0.473 709 Q N 2.099 121.877 119.800 -0.037 0.000 2.124 709 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 709 Q C 1.350 177.314 176.000 -0.060 0.000 0.977 709 Q CA 1.748 57.516 55.803 -0.059 0.000 0.850 709 Q CB -0.087 28.622 28.738 -0.048 0.000 0.901 709 Q HN 0.743 nan 8.270 nan 0.000 0.429 710 D N 0.068 120.447 120.400 -0.036 0.000 2.117 710 D HA -0.121 4.521 4.640 0.003 0.000 0.198 710 D C 1.923 178.209 176.300 -0.024 0.000 0.982 710 D CA 1.125 55.109 54.000 -0.026 0.000 0.828 710 D CB -0.872 39.920 40.800 -0.013 0.000 0.967 710 D HN 0.137 nan 8.370 nan 0.000 0.464 711 V N 0.376 120.278 119.914 -0.021 0.000 2.427 711 V HA -0.199 3.923 4.120 0.003 0.000 0.248 711 V C 2.466 178.549 176.094 -0.018 0.000 1.051 711 V CA 2.181 64.473 62.300 -0.013 0.000 1.048 711 V CB -0.514 31.304 31.823 -0.008 0.000 0.666 711 V HN 0.196 nan 8.190 nan 0.000 0.456 712 K N -0.064 120.308 120.400 -0.047 0.000 1.991 712 K HA -0.291 4.031 4.320 0.003 0.000 0.212 712 K C 2.259 178.792 176.600 -0.112 0.000 1.049 712 K CA 2.372 58.609 56.287 -0.083 0.000 0.932 712 K CB -0.441 31.952 32.500 -0.178 0.000 0.717 712 K HN 0.664 nan 8.250 nan 0.000 0.441 713 E N 0.107 120.210 120.200 -0.161 0.000 2.085 713 E HA -0.307 4.045 4.350 0.003 0.000 0.194 713 E C 2.159 178.765 176.600 0.011 0.000 0.994 713 E CA 1.672 58.000 56.400 -0.120 0.000 0.801 713 E CB -0.020 29.633 29.700 -0.079 0.000 0.743 713 E HN 0.305 nan 8.360 nan 0.000 0.453 714 Q N 0.597 120.403 119.800 0.010 0.000 2.061 714 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 714 Q C 2.110 178.135 176.000 0.043 0.000 0.984 714 Q CA 2.232 58.052 55.803 0.028 0.000 0.846 714 Q CB -0.345 28.405 28.738 0.020 0.000 0.902 714 Q HN 0.408 nan 8.270 nan 0.000 0.421 715 M N -1.145 118.482 119.600 0.044 0.000 2.159 715 M HA -0.115 4.367 4.480 0.003 0.000 0.263 715 M C 1.260 177.560 176.300 -0.001 0.000 1.063 715 M CA 1.368 56.672 55.300 0.006 0.000 1.110 715 M CB -0.115 32.472 32.600 -0.021 0.000 1.374 715 M HN 0.272 nan 8.290 nan 0.000 0.411 716 F N 1.284 121.134 119.950 -0.167 0.000 2.069 716 F HA -0.242 4.287 4.527 0.003 0.000 0.298 716 F C 2.310 178.083 175.800 -0.045 0.000 1.113 716 F CA 1.631 59.559 58.000 -0.120 0.000 1.214 716 F CB -1.051 37.852 39.000 -0.161 0.000 0.978 716 F HN 0.290 nan 8.300 nan 0.000 0.474 717 N N 0.299 119.093 118.700 0.157 0.000 2.149 717 N HA -0.171 4.571 4.740 0.003 0.000 0.188 717 N C 1.789 177.248 175.510 -0.086 0.000 1.019 717 N CA 1.456 54.537 53.050 0.052 0.000 0.857 717 N CB -0.493 38.012 38.487 0.031 0.000 0.997 717 N HN 0.445 nan 8.380 nan 0.000 0.426 718 E N 0.724 120.872 120.200 -0.086 0.000 2.047 718 E HA -0.060 4.292 4.350 0.003 0.000 0.191 718 E C 2.151 178.678 176.600 -0.121 0.000 0.987 718 E CA 0.586 56.899 56.400 -0.145 0.000 0.799 718 E CB -0.121 29.624 29.700 0.076 0.000 0.752 718 E HN 0.262 nan 8.360 nan 0.000 0.449 719 L N 0.477 121.624 121.223 -0.127 0.000 2.046 719 L HA -0.208 4.134 4.340 0.003 0.000 0.208 719 L C 2.232 179.147 176.870 0.075 0.000 1.077 719 L CA 0.518 55.270 54.840 -0.146 0.000 0.747 719 L CB -0.252 41.386 42.059 -0.702 0.000 0.896 719 L HN 0.193 nan 8.230 nan 0.000 0.432 720 L N -0.892 120.382 121.223 0.086 0.000 2.217 720 L HA -0.107 4.235 4.340 0.003 0.000 0.211 720 L C 2.422 179.315 176.870 0.037 0.000 1.107 720 L CA 1.736 56.681 54.840 0.175 0.000 0.783 720 L CB -1.321 40.853 42.059 0.193 0.000 0.919 720 L HN 0.224 nan 8.230 nan 0.000 0.442 721 T N -2.431 112.040 114.554 -0.137 0.000 2.983 721 T HA -0.026 4.326 4.350 0.003 0.000 0.250 721 T C 1.706 176.285 174.700 -0.203 0.000 1.037 721 T CA 0.822 62.761 62.100 -0.267 0.000 1.142 721 T CB -0.110 68.427 68.868 -0.552 0.000 0.876 721 T HN 0.228 nan 8.240 nan 0.000 0.455 722 Y N 1.017 121.341 120.300 0.041 0.000 2.503 722 Y HA 0.283 4.835 4.550 0.003 0.000 0.277 722 Y C 2.487 178.432 175.900 0.074 0.000 1.102 722 Y CA -0.195 57.931 58.100 0.044 0.000 1.261 722 Y CB 0.166 38.662 38.460 0.059 0.000 1.096 722 Y HN 0.130 nan 8.280 nan 0.000 0.546 723 N N 0.061 118.897 118.700 0.226 0.000 2.499 723 N HA 0.045 4.787 4.740 0.003 0.000 0.182 723 N C 1.999 177.540 175.510 0.051 0.000 1.034 723 N CA 0.905 54.098 53.050 0.239 0.000 0.882 723 N CB -0.209 38.471 38.487 0.322 0.000 1.125 723 N HN 0.222 nan 8.380 nan 0.000 0.436 724 A N 2.528 125.378 122.820 0.051 0.000 1.908 724 A HA -0.078 4.243 4.320 0.003 0.000 0.218 724 A C -0.354 177.122 177.584 -0.180 0.000 1.181 724 A CA 1.500 53.439 52.037 -0.164 0.000 0.627 724 A CB -1.541 17.535 19.000 0.127 0.000 0.818 724 A HN 0.178 nan 8.150 nan 0.000 0.445 725 P HA -0.184 nan 4.420 nan 0.000 0.216 725 P C 1.035 178.203 177.300 -0.220 0.000 1.150 725 P CA 1.525 64.516 63.100 -0.181 0.000 0.843 725 P CB -0.231 31.316 31.700 -0.255 0.000 0.787 726 H N -1.467 117.574 119.070 -0.049 0.000 2.389 726 H HA -0.035 4.523 4.556 0.003 0.000 0.299 726 H C 1.919 177.163 175.328 -0.140 0.000 1.081 726 H CA 0.980 56.988 56.048 -0.067 0.000 1.345 726 H CB -0.929 28.805 29.762 -0.047 0.000 1.393 726 H HN 0.087 nan 8.280 nan 0.000 0.520 727 L N 0.374 121.517 121.223 -0.135 0.000 2.109 727 L HA -0.089 4.253 4.340 0.003 0.000 0.207 727 L C 2.107 178.818 176.870 -0.264 0.000 1.086 727 L CA 1.174 55.871 54.840 -0.238 0.000 0.760 727 L CB -0.398 41.391 42.059 -0.451 0.000 0.910 727 L HN 0.013 nan 8.230 nan 0.000 0.437 728 M N -0.878 118.553 119.600 -0.282 0.000 2.117 728 M HA -0.187 4.295 4.480 0.003 0.000 0.262 728 M C 2.325 178.271 176.300 -0.589 0.000 1.065 728 M CA 1.619 56.663 55.300 -0.426 0.000 1.114 728 M CB -1.348 31.022 32.600 -0.383 0.000 1.361 728 M HN 0.394 nan 8.290 nan 0.000 0.408 729 Q N 1.081 120.673 119.800 -0.347 0.000 2.050 729 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 729 Q C 1.479 177.407 176.000 -0.120 0.000 0.980 729 Q CA 1.855 57.572 55.803 -0.143 0.000 0.840 729 Q CB -0.305 28.470 28.738 0.061 0.000 0.898 729 Q HN 0.385 nan 8.270 nan 0.000 0.424 730 D N -0.259 120.073 120.400 -0.112 0.000 2.123 730 D HA -0.159 4.483 4.640 0.003 0.000 0.196 730 D C 1.888 178.119 176.300 -0.115 0.000 0.992 730 D CA 1.154 55.101 54.000 -0.087 0.000 0.833 730 D CB -0.184 40.561 40.800 -0.092 0.000 0.954 730 D HN 0.302 nan 8.370 nan 0.000 0.455 731 L N 0.453 121.541 121.223 -0.225 0.000 2.056 731 L HA -0.170 4.172 4.340 0.003 0.000 0.207 731 L C 2.216 178.962 176.870 -0.207 0.000 1.078 731 L CA 1.014 55.686 54.840 -0.281 0.000 0.749 731 L CB -0.293 41.454 42.059 -0.520 0.000 0.901 731 L HN -0.040 nan 8.230 nan 0.000 0.433 732 D N -0.334 119.924 120.400 -0.237 0.000 2.092 732 D HA -0.170 4.471 4.640 0.003 0.000 0.193 732 D C 2.054 178.325 176.300 -0.048 0.000 0.994 732 D CA 1.784 55.709 54.000 -0.126 0.000 0.828 732 D CB 0.043 40.827 40.800 -0.026 0.000 0.963 732 D HN 0.142 nan 8.370 nan 0.000 0.450 733 T N -0.608 113.930 114.554 -0.027 0.000 2.684 733 T HA -0.214 4.138 4.350 0.003 0.000 0.267 733 T C 1.732 176.425 174.700 -0.012 0.000 1.036 733 T CA 1.394 63.488 62.100 -0.010 0.000 1.148 733 T CB -0.694 68.176 68.868 0.003 0.000 0.863 733 T HN 0.269 nan 8.240 nan 0.000 0.436 734 Y N 1.434 121.660 120.300 -0.123 0.000 2.165 734 Y HA -0.135 4.417 4.550 0.003 0.000 0.286 734 Y C 2.147 177.969 175.900 -0.131 0.000 1.155 734 Y CA 1.099 59.120 58.100 -0.132 0.000 1.164 734 Y CB -0.440 37.927 38.460 -0.156 0.000 0.978 734 Y HN 0.124 nan 8.280 nan 0.000 0.513 735 L N 0.195 121.404 121.223 -0.024 0.000 2.141 735 L HA 0.141 4.483 4.340 0.003 0.000 0.209 735 L C 1.716 178.509 176.870 -0.128 0.000 1.094 735 L CA 1.514 56.299 54.840 -0.092 0.000 0.763 735 L CB -1.178 40.837 42.059 -0.073 0.000 0.908 735 L HN 0.516 nan 8.230 nan 0.000 0.437 736 G N -0.687 108.052 108.800 -0.102 0.000 2.594 736 G HA2 -0.383 3.579 3.960 0.003 0.000 0.297 736 G HA3 -0.383 3.579 3.960 0.003 0.000 0.297 736 G C 0.814 175.669 174.900 -0.075 0.000 1.273 736 G CA 0.124 45.172 45.100 -0.088 0.000 0.974 736 G HN 0.860 nan 8.290 nan 0.000 0.552 737 G N 0.116 108.873 108.800 -0.073 0.000 3.141 737 G HA2 0.387 4.349 3.960 0.003 0.000 0.218 737 G HA3 0.387 4.349 3.960 0.003 0.000 0.218 737 G C 0.861 175.715 174.900 -0.077 0.000 1.170 737 G CA 0.585 45.646 45.100 -0.065 0.000 0.769 737 G HN 0.670 nan 8.290 nan 0.000 0.546 738 R N -0.004 120.443 120.500 -0.088 0.000 2.679 738 R HA 0.182 4.524 4.340 0.003 0.000 0.269 738 R C 0.905 177.131 176.300 -0.123 0.000 1.076 738 R CA -0.236 55.812 56.100 -0.086 0.000 1.160 738 R CB 1.032 31.285 30.300 -0.078 0.000 1.054 738 R HN 0.212 nan 8.270 nan 0.000 0.507 739 E N 0.855 120.959 120.200 -0.160 0.000 2.107 739 E HA -0.081 4.271 4.350 0.003 0.000 0.191 739 E C -0.408 175.825 176.600 -0.612 0.000 0.982 739 E CA 0.944 57.100 56.400 -0.408 0.000 0.809 739 E CB 0.312 29.745 29.700 -0.445 0.000 0.756 739 E HN 0.360 nan 8.360 nan 0.000 0.459 740 W N -1.083 120.219 121.300 0.004 0.000 2.902 740 W HA 0.347 5.009 4.660 0.002 0.000 0.346 740 W C 0.729 177.243 176.519 -0.009 0.000 1.139 740 W CA -0.828 56.525 57.345 0.012 0.000 1.139 740 W CB 0.527 29.992 29.460 0.008 0.000 1.439 740 W HN -0.201 nan 8.180 nan 0.000 0.558 741 L N 1.061 122.447 121.223 0.271 0.000 2.042 741 L HA -0.067 4.274 4.340 0.003 0.000 0.210 741 L C 0.275 177.249 176.870 0.173 0.000 1.076 741 L CA 1.438 56.390 54.840 0.187 0.000 0.749 741 L CB -0.407 41.748 42.059 0.161 0.000 0.893 741 L HN 0.274 nan 8.230 nan 0.000 0.432 742 I N -1.222 119.436 120.570 0.146 0.000 2.498 742 I HA 0.537 4.709 4.170 0.003 0.000 0.290 742 I C 0.645 176.806 176.117 0.073 0.000 1.032 742 I CA -0.099 61.255 61.300 0.091 0.000 1.073 742 I CB 1.492 39.539 38.000 0.078 0.000 1.251 742 I HN 0.165 nan 8.210 nan 0.000 0.426 743 G N 5.547 114.378 108.800 0.051 0.000 2.601 743 G HA2 -0.230 3.731 3.960 0.003 0.000 0.261 743 G HA3 -0.230 3.731 3.960 0.003 0.000 0.261 743 G C 0.158 175.120 174.900 0.103 0.000 1.289 743 G CA 0.414 45.545 45.100 0.051 0.000 0.920 743 G HN 0.780 nan 8.290 nan 0.000 0.571 744 M N 0.117 119.780 119.600 0.104 0.000 2.496 744 M HA 0.608 5.089 4.480 0.003 0.000 0.330 744 M C 0.455 176.896 176.300 0.235 0.000 1.133 744 M CA -0.164 55.252 55.300 0.192 0.000 0.964 744 M CB -0.159 32.513 32.600 0.118 0.000 1.401 744 M HN 1.548 nan 8.290 nan 0.000 0.520 745 S N -1.426 114.281 115.700 0.012 0.000 2.588 745 S HA 0.760 5.232 4.470 0.003 0.000 0.275 745 S C -0.564 173.488 174.600 -0.914 0.000 1.130 745 S CA -0.977 57.008 58.200 -0.359 0.000 0.855 745 S CB 1.744 64.828 63.200 -0.192 0.000 1.116 745 S HN 0.209 nan 8.310 nan 0.000 0.472 746 V N 2.655 121.665 119.914 -1.507 0.000 2.763 746 V HA 0.532 4.654 4.120 0.003 0.000 0.306 746 V C 0.353 175.982 176.094 -0.775 0.000 1.059 746 V CA 1.240 62.666 62.300 -1.456 0.000 1.138 746 V CB 0.595 31.529 31.823 -1.481 0.000 0.940 746 V HN 1.340 nan 8.190 nan 0.000 0.489 747 T N 4.340 118.532 114.554 -0.604 0.000 2.887 747 T HA 0.391 4.743 4.350 0.003 0.000 0.292 747 T C 0.657 175.035 174.700 -0.537 0.000 1.087 747 T CA -0.219 61.613 62.100 -0.446 0.000 1.009 747 T CB 1.409 70.125 68.868 -0.254 0.000 1.203 747 T HN 0.890 nan 8.240 nan 0.000 0.518 748 W N 0.309 121.271 121.300 -0.562 0.000 2.721 748 W HA 0.262 4.924 4.660 0.002 0.000 0.245 748 W C 1.327 177.771 176.519 -0.126 0.000 1.276 748 W CA 0.370 57.437 57.345 -0.464 0.000 1.342 748 W CB -1.640 27.658 29.460 -0.269 0.000 1.135 748 W HN 0.802 nan 8.180 nan 0.000 0.654 749 A N 1.544 124.105 122.820 -0.432 0.000 1.968 749 A HA -0.171 4.151 4.320 0.003 0.000 0.217 749 A C 1.858 179.484 177.584 0.070 0.000 1.169 749 A CA 1.716 53.574 52.037 -0.299 0.000 0.638 749 A CB -0.694 18.116 19.000 -0.317 0.000 0.812 749 A HN 0.132 nan 8.150 nan 0.000 0.446 750 D N -0.521 119.930 120.400 0.086 0.000 2.117 750 D HA -0.109 4.533 4.640 0.003 0.000 0.198 750 D C 1.594 178.197 176.300 0.505 0.000 0.982 750 D CA 0.978 55.177 54.000 0.331 0.000 0.828 750 D CB -0.339 40.672 40.800 0.352 0.000 0.967 750 D HN 0.379 nan 8.370 nan 0.000 0.464 751 F N 0.528 120.632 119.950 0.257 0.000 2.126 751 F HA -0.183 4.346 4.527 0.003 0.000 0.299 751 F C 2.379 178.307 175.800 0.214 0.000 1.096 751 F CA 0.334 58.511 58.000 0.296 0.000 1.255 751 F CB -1.310 37.879 39.000 0.316 0.000 0.997 751 F HN 0.011 nan 8.300 nan 0.000 0.479 752 Y N -0.598 119.867 120.300 0.274 0.000 2.242 752 Y HA -0.245 4.307 4.550 0.003 0.000 0.291 752 Y C 2.523 178.515 175.900 0.155 0.000 1.137 752 Y CA 1.235 59.414 58.100 0.131 0.000 1.181 752 Y CB -0.777 37.721 38.460 0.064 0.000 0.989 752 Y HN 0.252 nan 8.280 nan 0.000 0.527 753 W N 0.950 122.321 121.300 0.118 0.000 2.355 753 W HA -0.213 4.448 4.660 0.003 0.000 0.309 753 W C 2.033 178.573 176.519 0.035 0.000 1.206 753 W CA 1.836 59.206 57.345 0.042 0.000 1.284 753 W CB -0.243 29.269 29.460 0.087 0.000 1.145 753 W HN 0.095 nan 8.180 nan 0.000 0.502 754 E N 1.171 121.281 120.200 -0.150 0.000 2.110 754 E HA -0.224 4.128 4.350 0.003 0.000 0.193 754 E C 2.103 178.547 176.600 -0.261 0.000 0.988 754 E CA 1.702 57.951 56.400 -0.250 0.000 0.804 754 E CB -0.587 29.192 29.700 0.131 0.000 0.745 754 E HN 0.438 nan 8.360 nan 0.000 0.458 755 I N 0.025 120.454 120.570 -0.235 0.000 2.233 755 I HA -0.305 3.867 4.170 0.003 0.000 0.243 755 I C 2.714 178.630 176.117 -0.334 0.000 1.093 755 I CA 0.720 61.838 61.300 -0.304 0.000 1.380 755 I CB -0.264 37.494 38.000 -0.403 0.000 1.067 755 I HN 0.185 nan 8.210 nan 0.000 0.413 756 C N 0.561 119.602 119.300 -0.432 0.000 2.432 756 C HA -0.154 4.308 4.460 0.003 0.000 0.277 756 C C 3.311 178.107 174.990 -0.323 0.000 1.249 756 C CA 1.481 60.281 59.018 -0.364 0.000 1.725 756 C CB -1.128 26.413 27.740 -0.331 0.000 2.028 756 C HN 0.642 nan 8.230 nan 0.000 0.477 757 S N 0.029 115.374 115.700 -0.591 0.000 2.399 757 S HA -0.175 4.297 4.470 0.003 0.000 0.231 757 S C 1.544 175.952 174.600 -0.320 0.000 1.022 757 S CA 2.053 59.883 58.200 -0.616 0.000 0.983 757 S CB -0.976 61.435 63.200 -1.315 0.000 0.803 757 S HN 0.618 nan 8.310 nan 0.000 0.480 758 T N 2.135 116.523 114.554 -0.278 0.000 2.746 758 T HA -0.073 4.279 4.350 0.003 0.000 0.267 758 T C 1.930 176.578 174.700 -0.087 0.000 1.039 758 T CA 1.988 63.999 62.100 -0.148 0.000 1.142 758 T CB -0.822 67.985 68.868 -0.102 0.000 0.866 758 T HN 0.585 nan 8.240 nan 0.000 0.444 759 T N 2.091 116.602 114.554 -0.071 0.000 2.812 759 T HA 0.136 4.488 4.350 0.003 0.000 0.264 759 T C 1.972 176.765 174.700 0.155 0.000 1.042 759 T CA 0.672 62.798 62.100 0.044 0.000 1.140 759 T CB -0.310 68.586 68.868 0.046 0.000 0.870 759 T HN 0.248 nan 8.240 nan 0.000 0.445 760 L N 0.613 121.880 121.223 0.074 0.000 2.083 760 L HA -0.016 4.325 4.340 0.003 0.000 0.209 760 L C 2.356 179.313 176.870 0.144 0.000 1.083 760 L CA 1.003 55.918 54.840 0.124 0.000 0.752 760 L CB -0.623 41.480 42.059 0.073 0.000 0.899 760 L HN 0.254 nan 8.230 nan 0.000 0.433 761 L N -0.911 120.336 121.223 0.041 0.000 2.265 761 L HA -0.174 4.168 4.340 0.003 0.000 0.215 761 L C 2.428 179.286 176.870 -0.020 0.000 1.117 761 L CA 0.498 55.348 54.840 0.016 0.000 0.782 761 L CB -0.373 41.670 42.059 -0.027 0.000 0.914 761 L HN 0.077 nan 8.230 nan 0.000 0.441 762 V N -0.804 119.061 119.914 -0.081 0.000 2.358 762 V HA -0.263 3.859 4.120 0.003 0.000 0.246 762 V C 1.920 177.786 176.094 -0.380 0.000 1.047 762 V CA 1.881 64.003 62.300 -0.297 0.000 1.035 762 V CB -0.509 30.999 31.823 -0.525 0.000 0.658 762 V HN 0.308 nan 8.190 nan 0.000 0.452 763 F N -0.432 119.561 119.950 0.071 0.000 2.698 763 F HA 0.282 4.811 4.527 0.003 0.000 0.295 763 F C 1.196 177.048 175.800 0.085 0.000 1.124 763 F CA 0.317 58.379 58.000 0.103 0.000 1.426 763 F CB 0.262 39.385 39.000 0.204 0.000 1.120 763 F HN -0.015 nan 8.300 nan 0.000 0.583 764 K N 0.209 120.732 120.400 0.205 0.000 2.814 764 K HA 0.342 4.664 4.320 0.003 0.000 0.205 764 K C -2.407 174.245 176.600 0.087 0.000 1.093 764 K CA -2.052 54.321 56.287 0.143 0.000 1.035 764 K CB 0.827 33.426 32.500 0.165 0.000 1.220 764 K HN -0.256 nan 8.250 nan 0.000 0.576 765 P HA -0.189 nan 4.420 nan 0.000 0.216 765 P C 0.197 177.521 177.300 0.041 0.000 1.150 765 P CA 1.347 64.465 63.100 0.030 0.000 0.843 765 P CB 0.191 31.900 31.700 0.014 0.000 0.787 766 D N -1.292 119.137 120.400 0.048 0.000 2.319 766 D HA -0.053 4.589 4.640 0.003 0.000 0.230 766 D C 1.606 177.950 176.300 0.074 0.000 1.094 766 D CA -0.108 53.922 54.000 0.050 0.000 0.856 766 D CB -1.078 39.744 40.800 0.036 0.000 0.915 766 D HN 0.004 nan 8.370 nan 0.000 0.517 767 L N -0.168 121.110 121.223 0.092 0.000 2.034 767 L HA -0.201 4.141 4.340 0.003 0.000 0.217 767 L C 1.241 178.214 176.870 0.172 0.000 1.077 767 L CA 1.710 56.626 54.840 0.126 0.000 0.769 767 L CB -0.254 41.885 42.059 0.133 0.000 0.890 767 L HN 0.153 nan 8.230 nan 0.000 0.435 768 L N -0.697 120.627 121.223 0.169 0.000 2.818 768 L HA 0.141 4.483 4.340 0.003 0.000 0.243 768 L C 1.342 178.300 176.870 0.147 0.000 1.185 768 L CA 0.371 55.346 54.840 0.225 0.000 0.988 768 L CB -0.721 41.476 42.059 0.231 0.000 1.292 768 L HN 0.169 nan 8.230 nan 0.000 0.519 769 D N 0.098 120.549 120.400 0.085 0.000 2.221 769 D HA -0.155 4.487 4.640 0.003 0.000 0.204 769 D C 1.373 177.653 176.300 -0.033 0.000 0.982 769 D CA 1.202 55.218 54.000 0.028 0.000 0.857 769 D CB 0.034 40.844 40.800 0.017 0.000 0.934 769 D HN 0.450 nan 8.370 nan 0.000 0.475 770 N N -1.197 117.438 118.700 -0.108 0.000 2.280 770 N HA 0.015 4.757 4.740 0.003 0.000 0.192 770 N C -0.354 174.803 175.510 -0.588 0.000 1.109 770 N CA 0.036 52.879 53.050 -0.345 0.000 0.855 770 N CB 0.375 38.584 38.487 -0.464 0.000 0.974 770 N HN 0.205 nan 8.380 nan 0.000 0.482 771 H N -0.416 118.671 119.070 0.029 0.000 2.380 771 H HA 0.166 4.723 4.556 0.003 0.000 0.231 771 H C -1.839 173.514 175.328 0.043 0.000 1.415 771 H CA -1.604 54.461 56.048 0.027 0.000 1.433 771 H CB 0.919 30.697 29.762 0.027 0.000 1.544 771 H HN 0.089 nan 8.280 nan 0.000 0.503 772 P HA -0.190 nan 4.420 nan 0.000 0.221 772 P C 1.160 178.505 177.300 0.075 0.000 1.145 772 P CA 1.016 64.157 63.100 0.069 0.000 0.795 772 P CB 0.511 32.228 31.700 0.028 0.000 0.775 773 R N -0.491 120.052 120.500 0.072 0.000 2.115 773 R HA 0.060 4.402 4.340 0.003 0.000 0.226 773 R C 2.518 178.857 176.300 0.064 0.000 1.100 773 R CA 0.809 56.934 56.100 0.041 0.000 0.980 773 R CB -0.635 29.673 30.300 0.014 0.000 0.875 773 R HN 0.276 nan 8.270 nan 0.000 0.445 774 L N 0.116 121.408 121.223 0.116 0.000 2.240 774 L HA -0.075 4.267 4.340 0.003 0.000 0.211 774 L C 2.175 179.257 176.870 0.354 0.000 1.106 774 L CA 0.525 55.482 54.840 0.195 0.000 0.793 774 L CB -0.133 42.037 42.059 0.184 0.000 0.927 774 L HN 0.000 nan 8.230 nan 0.000 0.446 775 V N -0.680 119.374 119.914 0.233 0.000 2.379 775 V HA -0.222 3.900 4.120 0.003 0.000 0.245 775 V C 2.520 178.696 176.094 0.137 0.000 1.044 775 V CA 2.113 64.522 62.300 0.181 0.000 1.036 775 V CB -0.514 31.381 31.823 0.120 0.000 0.664 775 V HN 0.434 nan 8.190 nan 0.000 0.453 776 T N 0.696 115.307 114.554 0.096 0.000 2.746 776 T HA -0.192 4.160 4.350 0.003 0.000 0.267 776 T C 1.902 176.631 174.700 0.048 0.000 1.039 776 T CA 1.790 63.917 62.100 0.045 0.000 1.142 776 T CB -0.340 68.528 68.868 0.000 0.000 0.866 776 T HN 0.279 nan 8.240 nan 0.000 0.444 777 L N 1.313 122.593 121.223 0.095 0.000 2.017 777 L HA -0.019 4.323 4.340 0.003 0.000 0.208 777 L C 2.442 179.461 176.870 0.248 0.000 1.073 777 L CA 1.700 56.619 54.840 0.132 0.000 0.745 777 L CB -0.546 41.640 42.059 0.213 0.000 0.894 777 L HN 0.076 nan 8.230 nan 0.000 0.432 778 R N -0.381 120.292 120.500 0.288 0.000 2.096 778 R HA -0.195 4.147 4.340 0.003 0.000 0.240 778 R C 2.280 178.673 176.300 0.155 0.000 1.139 778 R CA 2.054 58.270 56.100 0.194 0.000 0.952 778 R CB -0.332 30.022 30.300 0.091 0.000 0.854 778 R HN 0.393 nan 8.270 nan 0.000 0.436 779 K N 0.469 120.939 120.400 0.117 0.000 2.097 779 K HA -0.139 4.183 4.320 0.003 0.000 0.206 779 K C 2.004 178.671 176.600 0.111 0.000 1.049 779 K CA 1.288 57.630 56.287 0.091 0.000 0.933 779 K CB -0.003 32.532 32.500 0.059 0.000 0.717 779 K HN 0.139 nan 8.250 nan 0.000 0.442 780 K N 0.502 120.965 120.400 0.105 0.000 2.057 780 K HA -0.091 4.231 4.320 0.003 0.000 0.206 780 K C 2.059 178.855 176.600 0.326 0.000 1.050 780 K CA 1.066 57.427 56.287 0.123 0.000 0.935 780 K CB -0.044 32.379 32.500 -0.129 0.000 0.715 780 K HN -0.074 nan 8.250 nan 0.000 0.439 781 V N 1.680 121.831 119.914 0.394 0.000 2.307 781 V HA -0.252 3.870 4.120 0.003 0.000 0.245 781 V C 2.085 178.346 176.094 0.279 0.000 1.045 781 V CA 1.692 64.278 62.300 0.477 0.000 1.024 781 V CB -0.445 31.685 31.823 0.512 0.000 0.651 781 V HN 0.340 nan 8.190 nan 0.000 0.449 782 Q N -0.226 119.689 119.800 0.192 0.000 2.291 782 Q HA -0.091 4.251 4.340 0.003 0.000 0.206 782 Q C 2.187 178.242 176.000 0.092 0.000 0.976 782 Q CA 1.462 57.327 55.803 0.102 0.000 0.875 782 Q CB -0.309 28.476 28.738 0.078 0.000 0.927 782 Q HN 0.683 nan 8.270 nan 0.000 0.450 783 A N 0.529 123.428 122.820 0.132 0.000 2.123 783 A HA 0.058 4.380 4.320 0.003 0.000 0.214 783 A C 0.915 178.582 177.584 0.139 0.000 1.152 783 A CA -0.117 51.990 52.037 0.117 0.000 0.728 783 A CB -0.082 18.988 19.000 0.116 0.000 0.814 783 A HN 0.228 nan 8.150 nan 0.000 0.464 784 I N 1.245 121.932 120.570 0.195 0.000 2.752 784 I HA -0.011 4.161 4.170 0.003 0.000 0.286 784 I C -1.382 174.813 176.117 0.129 0.000 1.180 784 I CA -1.184 60.245 61.300 0.214 0.000 1.404 784 I CB 0.787 38.982 38.000 0.325 0.000 1.389 784 I HN 0.116 nan 8.210 nan 0.000 0.549 785 P HA -0.342 nan 4.420 nan 0.000 0.218 785 P C 1.429 178.755 177.300 0.044 0.000 1.165 785 P CA 2.084 65.218 63.100 0.057 0.000 0.922 785 P CB 0.184 31.910 31.700 0.043 0.000 0.794 786 A N -1.296 121.548 122.820 0.040 0.000 1.972 786 A HA -0.154 4.168 4.320 0.003 0.000 0.219 786 A C 2.315 179.921 177.584 0.037 0.000 1.169 786 A CA 1.869 53.925 52.037 0.033 0.000 0.635 786 A CB -1.574 17.421 19.000 -0.009 0.000 0.810 786 A HN 0.084 nan 8.150 nan 0.000 0.446 787 V N -0.482 119.437 119.914 0.009 0.000 2.407 787 V HA -0.139 3.983 4.120 0.003 0.000 0.245 787 V C 3.026 179.065 176.094 -0.091 0.000 1.041 787 V CA 1.609 63.823 62.300 -0.144 0.000 1.040 787 V CB -1.123 30.560 31.823 -0.234 0.000 0.671 787 V HN 0.586 nan 8.190 nan 0.000 0.455 788 A N 0.664 123.470 122.820 -0.023 0.000 1.940 788 A HA -0.308 4.014 4.320 0.003 0.000 0.219 788 A C 2.050 179.622 177.584 -0.020 0.000 1.176 788 A CA 2.466 54.493 52.037 -0.017 0.000 0.631 788 A CB -0.868 18.140 19.000 0.013 0.000 0.814 788 A HN 0.625 nan 8.150 nan 0.000 0.446 789 N N -1.093 117.616 118.700 0.015 0.000 2.142 789 N HA -0.189 4.552 4.740 0.003 0.000 0.186 789 N C 1.658 177.193 175.510 0.042 0.000 1.023 789 N CA 1.830 54.897 53.050 0.028 0.000 0.852 789 N CB -0.404 38.117 38.487 0.056 0.000 0.998 789 N HN 0.722 nan 8.380 nan 0.000 0.424 790 W N 1.125 122.373 121.300 -0.087 0.000 2.354 790 W HA -0.146 4.516 4.660 0.003 0.000 0.315 790 W C 1.591 178.069 176.519 -0.069 0.000 1.206 790 W CA 0.963 58.262 57.345 -0.076 0.000 1.290 790 W CB -0.465 28.915 29.460 -0.133 0.000 1.152 790 W HN 0.086 nan 8.180 nan 0.000 0.489 791 I N 1.175 121.566 120.570 -0.299 0.000 2.248 791 I HA -0.376 3.796 4.170 0.003 0.000 0.248 791 I C 2.626 178.566 176.117 -0.295 0.000 1.107 791 I CA 1.886 62.994 61.300 -0.321 0.000 1.373 791 I CB -0.637 37.279 38.000 -0.140 0.000 1.055 791 I HN -0.007 nan 8.210 nan 0.000 0.418 792 K N 1.033 121.307 120.400 -0.210 0.000 2.155 792 K HA -0.087 4.235 4.320 0.003 0.000 0.203 792 K C 2.106 178.588 176.600 -0.198 0.000 1.052 792 K CA 1.054 57.245 56.287 -0.160 0.000 0.948 792 K CB 0.138 32.584 32.500 -0.091 0.000 0.728 792 K HN 0.257 nan 8.250 nan 0.000 0.448 793 R N 0.624 120.968 120.500 -0.261 0.000 2.265 793 R HA 0.057 4.399 4.340 0.003 0.000 0.194 793 R C 0.365 176.426 176.300 -0.399 0.000 0.931 793 R CA -0.161 55.790 56.100 -0.249 0.000 1.032 793 R CB 0.201 30.421 30.300 -0.135 0.000 0.980 793 R HN 0.189 nan 8.270 nan 0.000 0.497 794 R N 2.250 122.299 120.500 -0.752 0.000 2.734 794 R HA 0.149 4.490 4.340 0.003 0.000 0.266 794 R C -2.440 173.636 176.300 -0.373 0.000 1.044 794 R CA -1.424 54.152 56.100 -0.874 0.000 1.128 794 R CB -0.567 28.931 30.300 -1.337 0.000 1.010 794 R HN -0.263 nan 8.270 nan 0.000 0.461 795 P HA -0.040 nan 4.420 nan 0.000 0.264 795 P C -1.010 176.237 177.300 -0.088 0.000 1.193 795 P CA 0.242 63.286 63.100 -0.093 0.000 0.763 795 P CB 0.559 32.250 31.700 -0.014 0.000 0.810 796 Q N 1.813 121.566 119.800 -0.077 0.000 2.323 796 Q HA 0.335 4.677 4.340 0.003 0.000 0.257 796 Q C 0.195 176.173 176.000 -0.037 0.000 1.022 796 Q CA -0.039 55.725 55.803 -0.064 0.000 0.919 796 Q CB 0.396 29.096 28.738 -0.065 0.000 1.220 796 Q HN 0.482 nan 8.270 nan 0.000 0.427 797 T N -1.762 112.778 114.554 -0.023 0.000 2.906 797 T HA 0.300 4.652 4.350 0.003 0.000 0.295 797 T C 0.624 175.316 174.700 -0.014 0.000 1.061 797 T CA -1.080 61.014 62.100 -0.010 0.000 1.000 797 T CB 2.081 70.958 68.868 0.014 0.000 1.103 797 T HN 0.520 nan 8.240 nan 0.000 0.486 798 K N 0.593 120.984 120.400 -0.015 0.000 2.009 798 K HA 0.042 4.364 4.320 0.003 0.000 0.210 798 K C 0.443 177.044 176.600 0.003 0.000 1.049 798 K CA 1.071 57.344 56.287 -0.023 0.000 0.929 798 K CB -0.166 32.324 32.500 -0.018 0.000 0.714 798 K HN 0.611 nan 8.250 nan 0.000 0.440 799 L N 0.000 121.243 121.223 0.033 0.000 2.949 799 L HA 0.000 4.342 4.340 0.003 0.000 0.249 799 L CA 0.000 54.870 54.840 0.049 0.000 0.813 799 L CB 0.000 42.102 42.059 0.071 0.000 0.961 799 L HN 0.000 nan 8.230 nan 0.000 0.502