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 1cfb_1_A DATA FIRST_RESID 610 DATA SEQUENCE IVQDVPNAPK LTGITcQADK AEIHWEQQGD NRSPILHYTI QFNTSFTPAS DATA SEQUENCE WDAAYEKVPN TDSSFVVQMS PWANYTFRVI AFNKIGASPP SAHSDScTTQ DATA SEQUENCE PDVPFKNPDN VVGQGTEPNN LVISWTPMPE IEHNAPNFHY YVSWKRDIPA DATA SEQUENCE AAWENNNIFD WRQNNIVIAD QPTFVKYLIK VVAINDRGES NVAAEEVVGY DATA SEQUENCE SGEDR 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 610 I HA 0.000 nan 4.170 nan 0.000 0.288 610 I C 0.000 176.116 176.117 -0.002 0.000 1.063 610 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 610 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 611 V N 4.562 124.475 119.914 -0.003 0.000 2.406 611 V HA 0.392 4.512 4.120 0.000 0.000 0.272 611 V C 0.182 176.273 176.094 -0.006 0.000 1.043 611 V CA -0.027 62.271 62.300 -0.004 0.000 0.915 611 V CB 1.158 32.978 31.823 -0.004 0.000 0.988 611 V HN 0.736 nan 8.190 nan 0.000 0.466 612 Q N 2.985 122.781 119.800 -0.007 0.000 2.297 612 Q HA 0.632 4.972 4.340 0.000 0.000 0.268 612 Q C -1.063 174.929 176.000 -0.013 0.000 1.045 612 Q CA -0.768 55.030 55.803 -0.009 0.000 0.861 612 Q CB 2.453 31.187 28.738 -0.008 0.000 1.344 612 Q HN 0.706 nan 8.270 nan 0.000 0.452 613 D N -0.378 120.012 120.400 -0.018 0.000 2.643 613 D HA 0.270 4.910 4.640 0.000 0.000 0.283 613 D C -1.011 175.269 176.300 -0.034 0.000 1.242 613 D CA -0.548 53.438 54.000 -0.024 0.000 0.863 613 D CB 1.923 42.709 40.800 -0.024 0.000 1.382 613 D HN 0.339 nan 8.370 nan 0.000 0.444 614 V N -0.977 118.910 119.914 -0.045 0.000 3.287 614 V HA 0.444 4.564 4.120 0.000 0.000 0.306 614 V C -2.329 173.720 176.094 -0.074 0.000 1.103 614 V CA -0.810 61.449 62.300 -0.069 0.000 1.159 614 V CB -0.180 31.587 31.823 -0.092 0.000 1.036 614 V HN 0.448 nan 8.190 nan 0.000 0.487 615 P HA 0.269 nan 4.420 nan 0.000 0.274 615 P C -0.695 176.562 177.300 -0.071 0.000 1.256 615 P CA -0.454 62.601 63.100 -0.075 0.000 0.795 615 P CB 0.327 31.974 31.700 -0.090 0.000 1.038 616 N N -0.419 118.259 118.700 -0.038 0.000 2.467 616 N HA 0.303 5.043 4.740 0.000 0.000 0.262 616 N C -0.158 175.333 175.510 -0.031 0.000 1.234 616 N CA -0.235 52.797 53.050 -0.030 0.000 0.952 616 N CB 0.068 38.551 38.487 -0.007 0.000 1.158 616 N HN 0.370 nan 8.380 nan 0.000 0.463 617 A N 1.978 124.774 122.820 -0.040 0.000 2.520 617 A HA 0.296 4.616 4.320 0.000 0.000 0.245 617 A C -1.990 175.597 177.584 0.005 0.000 1.072 617 A CA -0.697 51.314 52.037 -0.044 0.000 0.761 617 A CB -0.462 18.504 19.000 -0.057 0.000 1.004 617 A HN 0.427 nan 8.150 nan 0.000 0.499 618 P HA 0.181 nan 4.420 nan 0.000 0.272 618 P C -0.461 176.884 177.300 0.075 0.000 1.240 618 P CA -0.239 62.919 63.100 0.097 0.000 0.791 618 P CB 0.486 32.229 31.700 0.072 0.000 0.978 619 K N 2.006 122.476 120.400 0.116 0.000 2.240 619 K HA 0.338 4.658 4.320 0.000 0.000 0.271 619 K C -0.682 176.004 176.600 0.143 0.000 1.018 619 K CA -0.679 55.663 56.287 0.092 0.000 0.874 619 K CB 0.259 32.803 32.500 0.073 0.000 1.098 619 K HN 0.398 nan 8.250 nan 0.000 0.458 620 L N 5.301 126.597 121.223 0.122 0.000 2.369 620 L HA 0.099 4.439 4.340 0.000 0.000 0.279 620 L C 1.181 178.133 176.870 0.136 0.000 1.108 620 L CA 0.155 55.098 54.840 0.171 0.000 0.852 620 L CB 0.863 43.010 42.059 0.146 0.000 1.169 620 L HN 0.924 nan 8.230 nan 0.000 0.452 621 T N 0.324 114.966 114.554 0.148 0.000 3.051 621 T HA 0.429 4.779 4.350 0.000 0.000 0.255 621 T C 0.663 175.399 174.700 0.059 0.000 1.085 621 T CA 0.287 62.435 62.100 0.080 0.000 1.109 621 T CB 0.378 69.272 68.868 0.043 0.000 0.921 621 T HN 0.699 nan 8.240 nan 0.000 0.488 622 G N 0.118 108.984 108.800 0.110 0.000 2.356 622 G HA2 0.540 4.500 3.960 0.000 0.000 0.294 622 G HA3 0.540 4.500 3.960 0.000 0.000 0.294 622 G C -2.324 172.682 174.900 0.177 0.000 1.423 622 G CA -0.726 44.421 45.100 0.079 0.000 0.806 622 G HN 0.463 nan 8.290 nan 0.000 0.527 623 I N -0.709 119.948 120.570 0.146 0.000 2.918 623 I HA 0.703 4.873 4.170 0.000 0.000 0.301 623 I C -1.088 175.102 176.117 0.123 0.000 1.312 623 I CA -0.602 60.806 61.300 0.180 0.000 1.007 623 I CB 2.535 40.636 38.000 0.168 0.000 1.281 623 I HN 0.566 nan 8.210 nan 0.000 0.440 624 T N 4.966 119.586 114.554 0.110 0.000 2.812 624 T HA 0.391 4.741 4.350 0.000 0.000 0.282 624 T C -1.158 173.565 174.700 0.039 0.000 0.990 624 T CA -0.230 61.909 62.100 0.066 0.000 0.960 624 T CB 0.639 69.549 68.868 0.070 0.000 0.948 624 T HN 0.542 nan 8.240 nan 0.000 0.438 625 c N 4.867 123.494 118.600 0.046 0.000 2.239 625 c HA 0.502 5.072 4.570 0.000 0.000 0.323 625 c C 0.714 174.821 174.090 0.028 0.000 1.205 625 c CA -0.952 55.404 56.329 0.045 0.000 1.584 625 c CB -0.592 41.964 42.510 0.076 0.000 2.201 625 c HN 0.873 nan 8.230 nan 0.000 0.475 626 Q N 1.243 121.049 119.800 0.009 0.000 2.199 626 Q HA 0.566 4.906 4.340 0.000 0.000 0.205 626 Q C 1.346 177.358 176.000 0.021 0.000 1.001 626 Q CA -0.408 55.401 55.803 0.009 0.000 1.019 626 Q CB 0.739 29.473 28.738 -0.007 0.000 1.132 626 Q HN 0.743 nan 8.270 nan 0.000 0.530 627 A N 0.808 123.644 122.820 0.026 0.000 1.933 627 A HA -0.174 4.146 4.320 0.000 0.000 0.218 627 A C 0.766 178.382 177.584 0.053 0.000 1.175 627 A CA 2.192 54.256 52.037 0.044 0.000 0.628 627 A CB -0.301 18.727 19.000 0.047 0.000 0.814 627 A HN 0.809 nan 8.150 nan 0.000 0.444 628 D N -2.070 118.351 120.400 0.035 0.000 2.556 628 D HA 0.159 4.799 4.640 0.000 0.000 0.237 628 D C 0.029 176.324 176.300 -0.010 0.000 1.296 628 D CA -0.006 54.019 54.000 0.042 0.000 0.807 628 D CB -0.257 40.588 40.800 0.075 0.000 1.084 628 D HN 0.585 nan 8.370 nan 0.000 0.510 629 K N -0.880 119.497 120.400 -0.039 0.000 2.575 629 K HA 0.773 5.093 4.320 0.000 0.000 0.279 629 K C -1.794 174.747 176.600 -0.099 0.000 0.969 629 K CA -1.079 55.156 56.287 -0.086 0.000 0.868 629 K CB 1.842 34.293 32.500 -0.083 0.000 1.457 629 K HN -0.039 nan 8.250 nan 0.000 0.426 630 A N 1.036 123.756 122.820 -0.166 0.000 2.386 630 A HA 0.496 4.816 4.320 0.000 0.000 0.311 630 A C -1.344 176.101 177.584 -0.232 0.000 1.068 630 A CA -0.654 51.270 52.037 -0.190 0.000 0.743 630 A CB 1.635 20.459 19.000 -0.293 0.000 1.258 630 A HN 0.801 nan 8.150 nan 0.000 0.429 631 E N 1.954 122.061 120.200 -0.155 0.000 2.129 631 E HA 0.518 4.868 4.350 0.000 0.000 0.268 631 E C -1.391 175.124 176.600 -0.143 0.000 0.900 631 E CA -0.481 55.813 56.400 -0.176 0.000 0.755 631 E CB 0.673 30.287 29.700 -0.145 0.000 1.117 631 E HN 0.513 nan 8.360 nan 0.000 0.410 632 I N 4.150 124.625 120.570 -0.158 0.000 2.428 632 I HA 0.233 4.403 4.170 0.000 0.000 0.296 632 I C 0.007 176.131 176.117 0.011 0.000 0.985 632 I CA -0.358 60.946 61.300 0.007 0.000 1.260 632 I CB 1.187 39.203 38.000 0.027 0.000 1.389 632 I HN 0.475 nan 8.210 nan 0.000 0.484 633 H N 4.347 123.508 119.070 0.152 0.000 2.538 633 H HA 0.499 5.055 4.556 0.000 0.000 0.353 633 H C -1.359 174.063 175.328 0.156 0.000 1.109 633 H CA -0.588 55.467 56.048 0.011 0.000 1.192 633 H CB 1.965 31.689 29.762 -0.063 0.000 1.555 633 H HN 0.780 nan 8.280 nan 0.000 0.518 634 W N 1.272 122.579 121.300 0.012 0.000 3.042 634 W HA 0.574 5.234 4.660 0.000 0.000 0.342 634 W C -1.706 174.781 176.519 -0.053 0.000 1.240 634 W CA -0.937 56.384 57.345 -0.040 0.000 1.166 634 W CB 1.130 30.517 29.460 -0.122 0.000 1.469 634 W HN 0.351 nan 8.180 nan 0.000 0.579 635 E N 2.053 122.344 120.200 0.151 0.000 2.244 635 E HA 0.174 4.524 4.350 0.000 0.000 0.260 635 E C -0.717 176.009 176.600 0.209 0.000 0.884 635 E CA -1.153 55.296 56.400 0.081 0.000 0.777 635 E CB 2.026 31.752 29.700 0.043 0.000 1.197 635 E HN 0.452 nan 8.360 nan 0.000 0.416 636 Q N 1.898 121.854 119.800 0.260 0.000 2.432 636 Q HA -0.000 4.340 4.340 0.000 0.000 0.264 636 Q C 0.066 176.161 176.000 0.159 0.000 1.035 636 Q CA 0.350 56.326 55.803 0.289 0.000 0.908 636 Q CB 0.666 29.621 28.738 0.361 0.000 1.280 636 Q HN 0.317 nan 8.270 nan 0.000 0.455 637 Q N 0.970 120.843 119.800 0.123 0.000 2.165 637 Q HA 0.355 4.695 4.340 0.000 0.000 0.245 637 Q C -0.483 175.546 176.000 0.049 0.000 0.841 637 Q CA 0.459 56.305 55.803 0.071 0.000 1.078 637 Q CB 0.996 29.766 28.738 0.053 0.000 1.169 637 Q HN 0.955 nan 8.270 nan 0.000 0.475 638 G N 2.153 110.986 108.800 0.055 0.000 2.841 638 G HA2 -0.086 3.874 3.960 0.000 0.000 0.684 638 G HA3 -0.086 3.874 3.960 0.000 0.000 0.684 638 G C -0.471 174.443 174.900 0.022 0.000 1.273 638 G CA -0.303 44.816 45.100 0.032 0.000 0.811 638 G HN 0.187 nan 8.290 nan 0.000 0.631 639 D N 0.420 120.828 120.400 0.013 0.000 2.369 639 D HA 0.057 4.697 4.640 0.000 0.000 0.211 639 D C 0.924 177.215 176.300 -0.015 0.000 1.077 639 D CA -0.000 53.996 54.000 -0.006 0.000 0.842 639 D CB -0.135 40.663 40.800 -0.004 0.000 0.947 639 D HN 0.510 nan 8.370 nan 0.000 0.509 640 N N 1.895 120.589 118.700 -0.009 0.000 2.716 640 N HA -0.267 4.473 4.740 0.000 0.000 0.250 640 N C -0.419 175.084 175.510 -0.010 0.000 1.033 640 N CA 1.100 54.144 53.050 -0.011 0.000 0.727 640 N CB -0.650 37.825 38.487 -0.019 0.000 0.950 640 N HN 0.531 nan 8.380 nan 0.000 0.541 641 R N -3.416 117.080 120.500 -0.006 0.000 3.919 641 R HA -0.167 4.173 4.340 0.000 0.000 0.412 641 R C -0.309 175.988 176.300 -0.006 0.000 1.102 641 R CA 1.184 57.281 56.100 -0.004 0.000 1.082 641 R CB -2.119 28.179 30.300 -0.003 0.000 1.671 641 R HN 0.323 nan 8.270 nan 0.000 0.540 642 S N 1.098 116.792 115.700 -0.011 0.000 2.756 642 S HA 0.406 4.876 4.470 0.000 0.000 0.303 642 S C -2.419 172.170 174.600 -0.018 0.000 1.135 642 S CA -1.562 56.631 58.200 -0.012 0.000 1.066 642 S CB 1.387 64.578 63.200 -0.015 0.000 1.008 642 S HN 0.005 nan 8.310 nan 0.000 0.482 643 P HA 0.008 nan 4.420 nan 0.000 0.261 643 P C -0.215 177.061 177.300 -0.041 0.000 1.173 643 P CA 0.113 63.204 63.100 -0.015 0.000 0.760 643 P CB 0.191 31.890 31.700 -0.002 0.000 0.783 644 I N 3.768 124.302 120.570 -0.060 0.000 2.668 644 I HA -0.102 4.068 4.170 0.000 0.000 0.285 644 I C 1.948 177.983 176.117 -0.137 0.000 1.168 644 I CA 0.189 61.403 61.300 -0.144 0.000 1.424 644 I CB 0.189 38.075 38.000 -0.189 0.000 1.377 644 I HN 0.316 nan 8.210 nan 0.000 0.560 645 L N 6.310 127.424 121.223 -0.183 0.000 2.298 645 L HA 0.114 4.454 4.340 0.000 0.000 0.209 645 L C 0.158 177.016 176.870 -0.020 0.000 1.084 645 L CA 0.260 55.054 54.840 -0.076 0.000 0.816 645 L CB -0.247 41.807 42.059 -0.009 0.000 0.967 645 L HN 0.801 nan 8.230 nan 0.000 0.460 646 H N -4.955 114.023 119.070 -0.153 0.000 2.904 646 H HA 0.473 5.029 4.556 0.000 0.000 0.290 646 H C -1.713 173.474 175.328 -0.234 0.000 1.437 646 H CA -1.258 54.706 56.048 -0.141 0.000 1.147 646 H CB 0.472 30.191 29.762 -0.071 0.000 1.824 646 H HN -0.201 nan 8.280 nan 0.000 0.505 647 Y N -0.683 119.750 120.300 0.222 0.000 2.570 647 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 647 Y C -0.143 175.832 175.900 0.125 0.000 1.014 647 Y CA -0.905 57.264 58.100 0.115 0.000 1.063 647 Y CB 2.795 41.141 38.460 -0.190 0.000 1.272 647 Y HN 0.777 nan 8.280 nan 0.000 0.477 648 T N 3.238 117.984 114.554 0.320 0.000 2.807 648 T HA 0.575 4.925 4.350 0.000 0.000 0.279 648 T C -0.624 174.114 174.700 0.063 0.000 0.993 648 T CA -0.538 61.685 62.100 0.206 0.000 0.970 648 T CB 0.499 69.566 68.868 0.331 0.000 0.950 648 T HN 0.339 nan 8.240 nan 0.000 0.441 649 I N 3.485 124.088 120.570 0.056 0.000 2.321 649 I HA 0.326 4.496 4.170 0.000 0.000 0.291 649 I C 0.386 176.681 176.117 0.298 0.000 0.998 649 I CA -0.586 60.769 61.300 0.093 0.000 1.227 649 I CB 1.300 39.344 38.000 0.074 0.000 1.368 649 I HN 0.422 nan 8.210 nan 0.000 0.466 650 Q N 5.813 125.817 119.800 0.341 0.000 2.248 650 Q HA 0.680 5.020 4.340 0.000 0.000 0.263 650 Q C -1.213 175.234 176.000 0.746 0.000 1.007 650 Q CA -0.778 55.304 55.803 0.466 0.000 0.877 650 Q CB 2.894 31.830 28.738 0.330 0.000 1.315 650 Q HN 0.558 nan 8.270 nan 0.000 0.454 651 F N -0.386 119.853 119.950 0.481 0.000 2.631 651 F HA 0.640 5.167 4.527 0.000 0.000 0.308 651 F C -1.368 174.284 175.800 -0.247 0.000 1.097 651 F CA -1.075 57.020 58.000 0.158 0.000 0.952 651 F CB 1.314 40.338 39.000 0.041 0.000 1.307 651 F HN 0.525 nan 8.300 nan 0.000 0.450 652 N N 0.364 118.620 118.700 -0.741 0.000 2.405 652 N HA 0.712 5.452 4.740 0.000 0.000 0.285 652 N C -1.281 173.858 175.510 -0.619 0.000 1.262 652 N CA -0.266 52.195 53.050 -0.981 0.000 0.773 652 N CB 1.914 39.421 38.487 -1.633 0.000 1.490 652 N HN 0.968 nan 8.380 nan 0.000 0.486 653 T N -3.707 110.503 114.554 -0.573 0.000 2.907 653 T HA 0.436 4.786 4.350 0.000 0.000 0.290 653 T C 0.487 174.851 174.700 -0.560 0.000 1.066 653 T CA -0.628 61.119 62.100 -0.589 0.000 1.012 653 T CB 0.859 69.376 68.868 -0.585 0.000 1.184 653 T HN 0.326 nan 8.240 nan 0.000 0.522 654 S N -0.102 115.194 115.700 -0.673 0.000 2.481 654 S HA 0.070 4.540 4.470 0.000 0.000 0.231 654 S C 1.219 175.522 174.600 -0.494 0.000 0.996 654 S CA 0.587 58.443 58.200 -0.573 0.000 0.942 654 S CB -0.649 62.178 63.200 -0.621 0.000 0.768 654 S HN 0.605 nan 8.310 nan 0.000 0.520 655 F N 2.375 122.106 119.950 -0.365 0.000 2.163 655 F HA 0.028 4.555 4.527 0.000 0.000 0.297 655 F C 1.935 177.586 175.800 -0.248 0.000 1.094 655 F CA 0.872 58.679 58.000 -0.321 0.000 1.290 655 F CB -0.790 37.973 39.000 -0.396 0.000 1.017 655 F HN 0.157 nan 8.300 nan 0.000 0.483 656 T N -2.659 111.834 114.554 -0.101 0.000 3.585 656 T HA 0.270 4.620 4.350 0.000 0.000 0.252 656 T C -1.840 172.698 174.700 -0.270 0.000 1.382 656 T CA -1.591 60.421 62.100 -0.146 0.000 1.584 656 T CB 0.780 69.570 68.868 -0.129 0.000 0.892 656 T HN -0.097 nan 8.240 nan 0.000 0.671 657 P HA -0.090 nan 4.420 nan 0.000 0.218 657 P C 1.433 178.512 177.300 -0.368 0.000 1.146 657 P CA 1.039 63.919 63.100 -0.366 0.000 0.813 657 P CB 0.000 31.534 31.700 -0.277 0.000 0.778 658 A N -0.726 121.956 122.820 -0.230 0.000 2.208 658 A HA 0.117 4.437 4.320 0.000 0.000 0.209 658 A C 1.153 178.642 177.584 -0.158 0.000 1.161 658 A CA 0.313 52.264 52.037 -0.144 0.000 0.782 658 A CB -0.496 18.466 19.000 -0.064 0.000 0.816 658 A HN 0.166 nan 8.150 nan 0.000 0.477 659 S N -0.476 115.061 115.700 -0.272 0.000 2.429 659 S HA 0.420 4.890 4.470 0.000 0.000 0.302 659 S C -1.216 173.139 174.600 -0.408 0.000 1.115 659 S CA -0.354 57.706 58.200 -0.233 0.000 1.095 659 S CB 0.282 63.363 63.200 -0.198 0.000 0.987 659 S HN 0.444 nan 8.310 nan 0.000 0.474 660 W N 2.430 123.618 121.300 -0.187 0.000 2.329 660 W HA 0.426 5.086 4.660 0.000 0.000 0.312 660 W C -0.078 176.291 176.519 -0.249 0.000 1.054 660 W CA -0.453 56.758 57.345 -0.224 0.000 1.245 660 W CB 0.919 30.306 29.460 -0.122 0.000 1.255 660 W HN 0.501 nan 8.180 nan 0.000 0.436 661 D N 1.608 121.855 120.400 -0.257 0.000 2.374 661 D HA 0.502 5.142 4.640 0.000 0.000 0.239 661 D C -0.586 175.689 176.300 -0.042 0.000 0.991 661 D CA -0.647 53.209 54.000 -0.241 0.000 0.960 661 D CB 1.989 42.506 40.800 -0.471 0.000 1.284 661 D HN 0.322 nan 8.370 nan 0.000 0.512 662 A N 0.464 123.357 122.820 0.122 0.000 2.404 662 A HA 0.474 4.794 4.320 0.000 0.000 0.273 662 A C 0.812 178.673 177.584 0.462 0.000 1.144 662 A CA 0.075 52.262 52.037 0.250 0.000 0.806 662 A CB 0.622 19.703 19.000 0.135 0.000 1.080 662 A HN 0.597 nan 8.150 nan 0.000 0.509 663 A N 2.483 125.659 122.820 0.592 0.000 1.935 663 A HA 0.380 4.700 4.320 0.000 0.000 0.214 663 A C 0.303 178.121 177.584 0.390 0.000 1.178 663 A CA 1.039 53.408 52.037 0.553 0.000 0.640 663 A CB 0.014 19.361 19.000 0.578 0.000 0.825 663 A HN 1.054 nan 8.150 nan 0.000 0.447 664 Y N -0.664 119.738 120.300 0.169 0.000 2.424 664 Y HA 0.403 4.953 4.550 0.000 0.000 0.323 664 Y C -1.077 174.806 175.900 -0.029 0.000 1.174 664 Y CA -0.876 57.249 58.100 0.042 0.000 1.060 664 Y CB 1.227 39.645 38.460 -0.070 0.000 1.314 664 Y HN 0.267 nan 8.280 nan 0.000 0.439 665 E N 3.917 124.005 120.200 -0.186 0.000 2.212 665 E HA 0.432 4.782 4.350 0.000 0.000 0.270 665 E C -0.849 175.699 176.600 -0.086 0.000 0.956 665 E CA -1.059 55.279 56.400 -0.103 0.000 0.825 665 E CB 1.398 30.998 29.700 -0.165 0.000 1.167 665 E HN 0.538 nan 8.360 nan 0.000 0.400 666 K N -0.141 120.191 120.400 -0.113 0.000 3.096 666 K HA -0.159 4.161 4.320 0.000 0.000 0.266 666 K C -0.695 175.955 176.600 0.084 0.000 1.043 666 K CA -0.101 56.087 56.287 -0.166 0.000 0.758 666 K CB -1.550 30.725 32.500 -0.375 0.000 1.260 666 K HN 0.224 nan 8.250 nan 0.000 0.481 667 V N 1.175 121.166 119.914 0.128 0.000 2.585 667 V HA 0.031 4.151 4.120 0.000 0.000 0.296 667 V C -1.605 174.633 176.094 0.239 0.000 1.035 667 V CA -1.012 61.306 62.300 0.030 0.000 1.084 667 V CB 0.547 32.289 31.823 -0.136 0.000 0.953 667 V HN 0.138 nan 8.190 nan 0.000 0.483 668 P HA -0.011 nan 4.420 nan 0.000 0.264 668 P C 0.443 177.961 177.300 0.364 0.000 1.179 668 P CA 0.162 63.417 63.100 0.259 0.000 0.763 668 P CB 0.326 32.159 31.700 0.222 0.000 0.806 669 N N 0.879 119.731 118.700 0.255 0.000 2.520 669 N HA -0.129 4.611 4.740 0.000 0.000 0.185 669 N C 0.862 176.576 175.510 0.339 0.000 1.068 669 N CA 1.671 54.869 53.050 0.248 0.000 0.911 669 N CB -1.388 37.135 38.487 0.060 0.000 0.961 669 N HN 0.386 nan 8.380 nan 0.000 0.446 670 T N -4.675 110.029 114.554 0.250 0.000 3.100 670 T HA 0.081 4.431 4.350 0.000 0.000 0.253 670 T C 0.088 174.879 174.700 0.153 0.000 1.118 670 T CA -0.238 61.969 62.100 0.177 0.000 1.058 670 T CB -0.065 68.871 68.868 0.113 0.000 0.953 670 T HN -0.076 nan 8.240 nan 0.000 0.515 671 D N 2.253 122.794 120.400 0.234 0.000 2.302 671 D HA 0.366 5.006 4.640 0.000 0.000 0.248 671 D C 0.813 176.987 176.300 -0.210 0.000 1.094 671 D CA -0.090 53.967 54.000 0.096 0.000 0.897 671 D CB 1.687 42.666 40.800 0.297 0.000 1.200 671 D HN 0.389 nan 8.370 nan 0.000 0.429 672 S N -0.959 114.365 115.700 -0.627 0.000 2.701 672 S HA 0.240 4.710 4.470 0.000 0.000 0.242 672 S C 0.274 173.892 174.600 -1.637 0.000 1.025 672 S CA -0.432 57.007 58.200 -1.269 0.000 1.016 672 S CB 0.067 62.889 63.200 -0.629 0.000 0.977 672 S HN 0.384 nan 8.310 nan 0.000 0.546 673 S N 0.070 115.064 115.700 -1.176 0.000 2.565 673 S HA 0.820 5.290 4.470 0.000 0.000 0.269 673 S C -1.553 172.950 174.600 -0.162 0.000 1.153 673 S CA -0.732 56.999 58.200 -0.783 0.000 0.835 673 S CB 1.642 64.366 63.200 -0.794 0.000 1.122 673 S HN 0.314 nan 8.310 nan 0.000 0.462 674 F N 0.773 120.635 119.950 -0.147 0.000 2.650 674 F HA 0.599 5.126 4.527 0.000 0.000 0.310 674 F C -1.445 174.265 175.800 -0.151 0.000 1.112 674 F CA -0.569 57.392 58.000 -0.066 0.000 0.986 674 F CB 1.924 40.996 39.000 0.121 0.000 1.285 674 F HN 0.643 nan 8.300 nan 0.000 0.440 675 V N 5.542 125.169 119.914 -0.478 0.000 2.383 675 V HA 0.583 4.703 4.120 0.000 0.000 0.275 675 V C -0.683 175.281 176.094 -0.216 0.000 1.036 675 V CA -0.628 61.478 62.300 -0.323 0.000 0.889 675 V CB 1.283 32.903 31.823 -0.339 0.000 0.985 675 V HN 0.612 nan 8.190 nan 0.000 0.459 676 V N 2.528 122.361 119.914 -0.135 0.000 2.555 676 V HA 0.612 4.732 4.120 0.000 0.000 0.302 676 V C -0.306 175.723 176.094 -0.108 0.000 1.038 676 V CA -0.874 61.397 62.300 -0.049 0.000 0.887 676 V CB 1.804 33.596 31.823 -0.052 0.000 0.991 676 V HN 0.698 nan 8.190 nan 0.000 0.434 677 Q N 3.291 123.061 119.800 -0.050 0.000 2.340 677 Q HA 0.527 4.867 4.340 0.000 0.000 0.249 677 Q C -0.763 175.144 176.000 -0.153 0.000 0.957 677 Q CA 0.208 55.973 55.803 -0.063 0.000 0.882 677 Q CB 1.576 30.319 28.738 0.008 0.000 1.235 677 Q HN 0.839 nan 8.270 nan 0.000 0.439 678 M N 0.781 120.286 119.600 -0.158 0.000 2.395 678 M HA 0.239 4.720 4.480 0.000 0.000 0.307 678 M C -0.127 176.193 176.300 0.034 0.000 1.091 678 M CA -0.544 54.578 55.300 -0.296 0.000 0.919 678 M CB 2.285 34.616 32.600 -0.449 0.000 1.662 678 M HN 0.489 nan 8.290 nan 0.000 0.440 679 S N 2.789 118.619 115.700 0.215 0.000 2.601 679 S HA 0.513 4.983 4.470 0.000 0.000 0.271 679 S C -2.467 172.244 174.600 0.185 0.000 1.305 679 S CA -1.193 57.129 58.200 0.203 0.000 1.022 679 S CB 0.736 64.052 63.200 0.192 0.000 0.940 679 S HN 0.300 nan 8.310 nan 0.000 0.525 680 P HA 0.098 nan 4.420 nan 0.000 0.269 680 P C -1.086 176.351 177.300 0.228 0.000 1.215 680 P CA 0.293 63.449 63.100 0.092 0.000 0.780 680 P CB 0.097 31.748 31.700 -0.083 0.000 0.898 681 W N 1.510 122.829 121.300 0.032 0.000 5.566 681 W HA -0.079 4.581 4.660 0.000 0.000 0.432 681 W C -1.206 175.363 176.519 0.083 0.000 1.749 681 W CA 1.215 58.594 57.345 0.056 0.000 0.922 681 W CB -1.539 27.959 29.460 0.064 0.000 2.934 681 W HN 0.573 nan 8.180 nan 0.000 1.206 682 A N 2.959 125.699 122.820 -0.133 0.000 2.608 682 A HA 0.717 5.037 4.320 0.000 0.000 0.292 682 A C -0.843 176.558 177.584 -0.304 0.000 1.066 682 A CA -0.888 50.917 52.037 -0.387 0.000 0.676 682 A CB 1.194 20.047 19.000 -0.245 0.000 1.277 682 A HN 0.279 nan 8.150 nan 0.000 0.413 683 N N 0.125 118.527 118.700 -0.496 0.000 2.362 683 N HA 0.668 5.408 4.740 0.000 0.000 0.298 683 N C -1.877 173.436 175.510 -0.329 0.000 1.048 683 N CA 0.117 52.996 53.050 -0.286 0.000 0.858 683 N CB 1.440 39.724 38.487 -0.337 0.000 1.218 683 N HN 0.555 nan 8.380 nan 0.000 0.488 684 Y N -0.333 119.827 120.300 -0.233 0.000 2.477 684 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 684 Y C 0.367 176.042 175.900 -0.375 0.000 0.981 684 Y CA -0.656 57.230 58.100 -0.358 0.000 1.033 684 Y CB 2.087 40.299 38.460 -0.413 0.000 1.245 684 Y HN 0.406 nan 8.280 nan 0.000 0.455 685 T N -0.333 114.030 114.554 -0.319 0.000 2.893 685 T HA 0.807 5.157 4.350 0.000 0.000 0.291 685 T C -1.109 173.490 174.700 -0.168 0.000 1.028 685 T CA -0.760 61.275 62.100 -0.108 0.000 0.995 685 T CB 1.338 70.217 68.868 0.018 0.000 1.051 685 T HN 0.266 nan 8.240 nan 0.000 0.470 686 F N 0.589 120.805 119.950 0.443 0.000 2.598 686 F HA 0.831 5.358 4.527 0.000 0.000 0.327 686 F C 0.536 176.578 175.800 0.404 0.000 1.057 686 F CA -1.124 57.170 58.000 0.490 0.000 0.957 686 F CB 2.243 41.436 39.000 0.321 0.000 1.278 686 F HN 0.878 nan 8.300 nan 0.000 0.484 687 R N -0.319 120.447 120.500 0.444 0.000 2.764 687 R HA 0.908 5.248 4.340 0.000 0.000 0.270 687 R C -2.508 173.800 176.300 0.013 0.000 1.014 687 R CA -0.972 55.191 56.100 0.106 0.000 0.904 687 R CB 1.804 31.973 30.300 -0.220 0.000 1.236 687 R HN 0.421 nan 8.270 nan 0.000 0.466 688 V N 2.250 122.103 119.914 -0.103 0.000 2.604 688 V HA 0.541 4.661 4.120 0.000 0.000 0.305 688 V C -0.340 175.643 176.094 -0.185 0.000 1.043 688 V CA -0.769 61.394 62.300 -0.228 0.000 0.888 688 V CB 1.848 33.349 31.823 -0.537 0.000 0.995 688 V HN 0.615 nan 8.190 nan 0.000 0.429 689 I N 3.049 123.539 120.570 -0.132 0.000 2.509 689 I HA 0.758 4.928 4.170 0.000 0.000 0.293 689 I C 0.221 176.277 176.117 -0.102 0.000 1.020 689 I CA -0.612 60.584 61.300 -0.173 0.000 1.088 689 I CB 2.024 39.882 38.000 -0.237 0.000 1.267 689 I HN 0.711 nan 8.210 nan 0.000 0.430 690 A N 6.181 128.884 122.820 -0.194 0.000 2.305 690 A HA 0.830 5.150 4.320 0.000 0.000 0.322 690 A C -1.173 176.137 177.584 -0.455 0.000 1.187 690 A CA -0.200 51.711 52.037 -0.210 0.000 0.825 690 A CB 0.397 19.348 19.000 -0.083 0.000 1.164 690 A HN 0.514 nan 8.150 nan 0.000 0.498 691 F N 1.960 121.656 119.950 -0.423 0.000 2.520 691 F HA 0.507 5.034 4.527 0.000 0.000 0.322 691 F C 0.427 175.984 175.800 -0.405 0.000 1.103 691 F CA -0.508 57.242 58.000 -0.416 0.000 0.926 691 F CB 2.264 40.885 39.000 -0.631 0.000 1.154 691 F HN 0.782 nan 8.300 nan 0.000 0.453 692 N N 0.456 119.114 118.700 -0.070 0.000 3.038 692 N HA 0.316 5.056 4.740 0.000 0.000 0.307 692 N C 0.164 175.669 175.510 -0.010 0.000 1.441 692 N CA -0.945 52.064 53.050 -0.067 0.000 0.772 692 N CB 0.912 39.360 38.487 -0.065 0.000 1.651 692 N HN 0.427 nan 8.380 nan 0.000 0.593 693 K N -0.767 119.630 120.400 -0.004 0.000 2.211 693 K HA 0.036 4.356 4.320 0.000 0.000 0.204 693 K C 1.171 177.782 176.600 0.019 0.000 1.047 693 K CA 0.923 57.219 56.287 0.016 0.000 0.935 693 K CB -0.193 32.313 32.500 0.011 0.000 0.728 693 K HN 0.462 nan 8.250 nan 0.000 0.452 694 I N -0.368 120.204 120.570 0.004 0.000 2.353 694 I HA -0.019 4.151 4.170 0.000 0.000 0.248 694 I C 1.453 177.576 176.117 0.010 0.000 1.119 694 I CA 1.182 62.483 61.300 0.001 0.000 1.417 694 I CB -0.948 37.044 38.000 -0.014 0.000 1.078 694 I HN 0.291 nan 8.210 nan 0.000 0.421 695 G N -0.494 108.315 108.800 0.014 0.000 2.350 695 G HA2 0.393 4.353 3.960 0.000 0.000 0.276 695 G HA3 0.393 4.353 3.960 0.000 0.000 0.276 695 G C -1.430 173.431 174.900 -0.065 0.000 1.313 695 G CA -0.242 44.880 45.100 0.037 0.000 0.903 695 G HN 0.358 nan 8.290 nan 0.000 0.490 696 A N -0.116 122.594 122.820 -0.183 0.000 2.327 696 A HA 0.791 5.111 4.320 0.000 0.000 0.283 696 A C 0.969 178.314 177.584 -0.399 0.000 1.127 696 A CA 0.854 52.526 52.037 -0.608 0.000 0.810 696 A CB 0.442 18.980 19.000 -0.771 0.000 1.066 696 A HN 2.290 nan 8.150 nan 0.000 0.492 697 S N 2.269 117.704 115.700 -0.440 0.000 2.624 697 S HA 0.582 5.052 4.470 0.000 0.000 0.263 697 S C -2.623 171.829 174.600 -0.247 0.000 1.287 697 S CA -1.016 57.026 58.200 -0.264 0.000 0.990 697 S CB 0.108 63.178 63.200 -0.217 0.000 0.950 697 S HN 0.471 nan 8.310 nan 0.000 0.561 698 P HA 0.386 nan 4.420 nan 0.000 0.274 698 P C -2.551 174.646 177.300 -0.172 0.000 1.237 698 P CA -1.242 61.766 63.100 -0.153 0.000 0.793 698 P CB -0.325 31.310 31.700 -0.109 0.000 0.977 699 P HA 0.070 nan 4.420 nan 0.000 0.274 699 P C -0.091 177.115 177.300 -0.156 0.000 1.231 699 P CA -0.173 62.802 63.100 -0.208 0.000 0.790 699 P CB 0.300 31.820 31.700 -0.300 0.000 0.951 700 S N 1.229 116.850 115.700 -0.132 0.000 2.596 700 S HA 0.462 4.933 4.470 0.000 0.000 0.260 700 S C 0.286 174.841 174.600 -0.076 0.000 1.336 700 S CA -0.590 57.565 58.200 -0.075 0.000 0.993 700 S CB -0.037 63.140 63.200 -0.039 0.000 0.923 700 S HN 0.567 nan 8.310 nan 0.000 0.567 701 A N 1.733 124.525 122.820 -0.047 0.000 2.425 701 A HA 0.337 4.657 4.320 0.000 0.000 0.242 701 A C 0.847 178.421 177.584 -0.017 0.000 1.077 701 A CA -0.506 51.493 52.037 -0.064 0.000 0.781 701 A CB -0.484 18.465 19.000 -0.084 0.000 1.020 701 A HN 1.019 nan 8.150 nan 0.000 0.494 702 H N 0.772 119.876 119.070 0.057 0.000 2.679 702 H HA 0.404 4.960 4.556 0.000 0.000 0.369 702 H C 0.470 175.909 175.328 0.185 0.000 1.178 702 H CA 0.146 56.293 56.048 0.165 0.000 1.419 702 H CB 0.414 30.385 29.762 0.348 0.000 1.458 702 H HN 0.687 nan 8.280 nan 0.000 0.605 703 S N 1.826 117.760 115.700 0.390 0.000 2.634 703 S HA 0.037 4.507 4.470 0.000 0.000 0.261 703 S C -0.057 174.730 174.600 0.312 0.000 1.271 703 S CA -0.794 57.591 58.200 0.309 0.000 0.985 703 S CB 0.691 64.132 63.200 0.403 0.000 0.968 703 S HN 0.695 nan 8.310 nan 0.000 0.568 704 D N 1.279 121.814 120.400 0.224 0.000 2.361 704 D HA 0.309 4.949 4.640 0.000 0.000 0.239 704 D C 0.410 176.842 176.300 0.220 0.000 1.200 704 D CA 0.187 54.298 54.000 0.186 0.000 0.915 704 D CB 0.822 41.701 40.800 0.131 0.000 1.170 704 D HN 0.697 nan 8.370 nan 0.000 0.444 705 S N -0.439 115.358 115.700 0.161 0.000 2.632 705 S HA 0.495 4.965 4.470 0.000 0.000 0.271 705 S C -0.216 174.470 174.600 0.144 0.000 1.260 705 S CA -0.787 57.495 58.200 0.136 0.000 1.010 705 S CB 0.869 64.098 63.200 0.049 0.000 0.965 705 S HN 0.470 nan 8.310 nan 0.000 0.534 706 c N 1.655 120.359 118.600 0.174 0.000 2.456 706 c HA 0.803 5.373 4.570 0.000 0.000 0.325 706 c C 0.351 174.517 174.090 0.127 0.000 1.217 706 c CA -0.497 55.930 56.329 0.164 0.000 1.687 706 c CB 1.291 43.934 42.510 0.221 0.000 2.270 706 c HN 0.965 nan 8.230 nan 0.000 0.499 707 T N 2.217 116.824 114.554 0.088 0.000 2.824 707 T HA 0.628 4.978 4.350 0.000 0.000 0.282 707 T C -0.023 174.727 174.700 0.083 0.000 0.993 707 T CA -0.227 61.906 62.100 0.054 0.000 0.967 707 T CB 1.446 70.324 68.868 0.017 0.000 0.960 707 T HN 0.842 nan 8.240 nan 0.000 0.441 708 T N 1.541 116.156 114.554 0.102 0.000 2.925 708 T HA 0.589 4.939 4.350 0.000 0.000 0.285 708 T C -0.268 174.512 174.700 0.134 0.000 1.021 708 T CA -1.144 61.029 62.100 0.122 0.000 1.042 708 T CB 1.216 70.179 68.868 0.158 0.000 1.037 708 T HN 0.243 nan 8.240 nan 0.000 0.481 709 Q N 1.114 120.993 119.800 0.132 0.000 2.317 709 Q HA 0.399 4.739 4.340 0.000 0.000 0.229 709 Q C -2.383 173.719 176.000 0.170 0.000 0.984 709 Q CA -2.173 53.716 55.803 0.144 0.000 0.911 709 Q CB 0.223 29.024 28.738 0.104 0.000 1.217 709 Q HN 0.488 nan 8.270 nan 0.000 0.501 710 P HA 0.179 nan 4.420 nan 0.000 0.272 710 P C -0.690 176.634 177.300 0.041 0.000 1.230 710 P CA 0.048 63.205 63.100 0.095 0.000 0.788 710 P CB 0.723 32.419 31.700 -0.006 0.000 0.949 711 D N -1.026 119.363 120.400 -0.018 0.000 2.665 711 D HA 0.223 4.863 4.640 0.000 0.000 0.287 711 D C -1.057 175.207 176.300 -0.060 0.000 1.266 711 D CA -0.441 53.557 54.000 -0.004 0.000 0.830 711 D CB 1.428 42.254 40.800 0.043 0.000 1.356 711 D HN 0.123 nan 8.370 nan 0.000 0.437 712 V N -1.193 118.735 119.914 0.024 0.000 3.237 712 V HA 0.527 4.647 4.120 0.000 0.000 0.305 712 V C -2.339 173.732 176.094 -0.038 0.000 1.096 712 V CA -1.041 61.269 62.300 0.016 0.000 1.130 712 V CB 0.068 31.942 31.823 0.086 0.000 1.048 712 V HN 0.433 nan 8.190 nan 0.000 0.484 713 P HA 0.192 nan 4.420 nan 0.000 0.269 713 P C -0.284 177.144 177.300 0.213 0.000 1.215 713 P CA 0.131 63.252 63.100 0.035 0.000 0.780 713 P CB 0.152 31.945 31.700 0.154 0.000 0.898 714 F N 1.095 121.094 119.950 0.082 0.000 2.695 714 F HA 0.229 4.756 4.527 0.000 0.000 0.303 714 F C 1.210 177.049 175.800 0.064 0.000 1.091 714 F CA 0.312 58.350 58.000 0.063 0.000 1.300 714 F CB -0.362 38.675 39.000 0.063 0.000 1.071 714 F HN 0.243 nan 8.300 nan 0.000 0.578 715 K N -1.058 119.491 120.400 0.248 0.000 2.578 715 K HA 0.414 4.734 4.320 0.000 0.000 0.287 715 K C -1.238 175.456 176.600 0.158 0.000 1.010 715 K CA -0.899 55.493 56.287 0.175 0.000 0.889 715 K CB 1.609 34.209 32.500 0.166 0.000 1.514 715 K HN -0.272 nan 8.250 nan 0.000 0.424 716 N N 0.315 119.087 118.700 0.120 0.000 2.432 716 N HA 0.484 5.224 4.740 0.000 0.000 0.292 716 N C -2.751 172.829 175.510 0.116 0.000 1.193 716 N CA -1.781 51.327 53.050 0.097 0.000 0.878 716 N CB 1.418 39.923 38.487 0.030 0.000 1.252 716 N HN 0.406 nan 8.380 nan 0.000 0.520 717 P HA 0.083 nan 4.420 nan 0.000 0.268 717 P C -0.582 176.787 177.300 0.116 0.000 1.205 717 P CA 0.213 63.388 63.100 0.125 0.000 0.771 717 P CB 0.539 32.245 31.700 0.010 0.000 0.858 718 D N 1.748 122.234 120.400 0.144 0.000 2.383 718 D HA 0.073 4.713 4.640 0.000 0.000 0.248 718 D C 0.589 176.965 176.300 0.127 0.000 1.170 718 D CA 0.002 54.072 54.000 0.117 0.000 0.977 718 D CB 0.018 40.883 40.800 0.107 0.000 1.120 718 D HN 0.364 nan 8.370 nan 0.000 0.481 719 N N -0.807 117.951 118.700 0.097 0.000 2.727 719 N HA -0.162 4.578 4.740 0.000 0.000 0.249 719 N C -0.676 174.898 175.510 0.107 0.000 1.048 719 N CA 0.211 53.313 53.050 0.087 0.000 0.714 719 N CB -1.466 37.062 38.487 0.068 0.000 0.959 719 N HN 0.123 nan 8.380 nan 0.000 0.544 720 V N 0.919 120.902 119.914 0.114 0.000 2.485 720 V HA 0.151 4.272 4.120 0.000 0.000 0.287 720 V C 0.877 177.028 176.094 0.094 0.000 1.022 720 V CA 0.015 62.392 62.300 0.129 0.000 1.067 720 V CB 1.388 33.267 31.823 0.093 0.000 0.967 720 V HN 0.071 nan 8.190 nan 0.000 0.479 721 V N 3.956 123.923 119.914 0.089 0.000 2.709 721 V HA 0.768 4.888 4.120 0.000 0.000 0.308 721 V C 0.419 176.535 176.094 0.038 0.000 1.062 721 V CA -0.421 61.913 62.300 0.057 0.000 0.901 721 V CB 2.199 34.045 31.823 0.039 0.000 1.003 721 V HN 0.911 nan 8.190 nan 0.000 0.425 722 G N 2.722 111.537 108.800 0.024 0.000 2.533 722 G HA2 0.653 4.613 3.960 0.000 0.000 0.310 722 G HA3 0.653 4.613 3.960 0.000 0.000 0.310 722 G C -1.080 173.822 174.900 0.002 0.000 1.266 722 G CA -0.349 44.736 45.100 -0.025 0.000 0.967 722 G HN 0.570 nan 8.290 nan 0.000 0.493 723 Q N 1.320 121.110 119.800 -0.016 0.000 2.327 723 Q HA 0.554 4.895 4.340 0.000 0.000 0.265 723 Q C 0.052 176.051 176.000 -0.001 0.000 0.993 723 Q CA -0.430 55.395 55.803 0.038 0.000 0.885 723 Q CB 1.654 30.430 28.738 0.064 0.000 1.379 723 Q HN 0.820 nan 8.270 nan 0.000 0.408 724 G N 0.560 109.379 108.800 0.031 0.000 2.527 724 G HA2 0.348 4.309 3.960 0.000 0.000 0.248 724 G HA3 0.348 4.309 3.960 0.000 0.000 0.248 724 G C 0.558 175.461 174.900 0.004 0.000 1.231 724 G CA 0.271 45.374 45.100 0.005 0.000 0.838 724 G HN 0.780 nan 8.290 nan 0.000 0.570 725 T N -2.219 112.326 114.554 -0.016 0.000 3.014 725 T HA 0.238 4.588 4.350 0.000 0.000 0.250 725 T C 0.576 175.270 174.700 -0.009 0.000 1.060 725 T CA 0.513 62.602 62.100 -0.017 0.000 1.040 725 T CB -0.038 68.810 68.868 -0.033 0.000 0.971 725 T HN 0.741 nan 8.240 nan 0.000 0.497 726 E N 0.506 120.704 120.200 -0.004 0.000 2.416 726 E HA 0.449 4.799 4.350 0.000 0.000 0.273 726 E C -2.602 174.009 176.600 0.019 0.000 0.935 726 E CA -2.549 53.852 56.400 0.002 0.000 0.784 726 E CB 1.342 31.040 29.700 -0.004 0.000 1.301 726 E HN -0.240 nan 8.360 nan 0.000 0.454 727 P HA -0.191 nan 4.420 nan 0.000 0.218 727 P C -0.061 177.276 177.300 0.061 0.000 1.154 727 P CA 1.633 64.758 63.100 0.041 0.000 0.872 727 P CB -0.013 31.705 31.700 0.030 0.000 0.790 728 N N -1.381 117.346 118.700 0.046 0.000 2.328 728 N HA 0.069 4.809 4.740 0.000 0.000 0.247 728 N C -0.213 175.319 175.510 0.036 0.000 1.165 728 N CA -0.402 52.681 53.050 0.055 0.000 0.873 728 N CB -0.277 38.240 38.487 0.050 0.000 1.125 728 N HN 0.274 nan 8.380 nan 0.000 0.513 729 N N 0.221 118.930 118.700 0.015 0.000 2.577 729 N HA 0.524 5.264 4.740 0.000 0.000 0.285 729 N C -1.573 173.896 175.510 -0.069 0.000 1.309 729 N CA -0.922 52.108 53.050 -0.033 0.000 0.798 729 N CB 1.242 39.700 38.487 -0.048 0.000 1.463 729 N HN -0.062 nan 8.380 nan 0.000 0.518 730 L N 0.126 121.247 121.223 -0.171 0.000 2.441 730 L HA 0.588 4.928 4.340 0.000 0.000 0.270 730 L C -1.749 174.960 176.870 -0.268 0.000 0.973 730 L CA -0.644 54.039 54.840 -0.262 0.000 0.842 730 L CB 1.692 43.425 42.059 -0.545 0.000 1.239 730 L HN 0.418 nan 8.230 nan 0.000 0.406 731 V N 6.549 126.353 119.914 -0.184 0.000 2.370 731 V HA 0.456 4.576 4.120 0.000 0.000 0.279 731 V C 0.254 176.259 176.094 -0.148 0.000 1.029 731 V CA -0.330 61.870 62.300 -0.168 0.000 0.870 731 V CB 1.374 33.125 31.823 -0.120 0.000 0.984 731 V HN 0.598 nan 8.190 nan 0.000 0.451 732 I N 5.241 125.723 120.570 -0.147 0.000 2.315 732 I HA 0.484 4.654 4.170 0.000 0.000 0.291 732 I C 0.378 176.528 176.117 0.055 0.000 1.006 732 I CA 0.208 61.490 61.300 -0.030 0.000 1.265 732 I CB 1.568 39.552 38.000 -0.027 0.000 1.387 732 I HN 0.756 nan 8.210 nan 0.000 0.475 733 S N 5.444 121.177 115.700 0.056 0.000 2.599 733 S HA 0.832 5.302 4.470 0.000 0.000 0.287 733 S C -1.236 173.435 174.600 0.118 0.000 1.105 733 S CA -0.711 57.419 58.200 -0.117 0.000 0.899 733 S CB 2.104 65.180 63.200 -0.207 0.000 1.100 733 S HN 0.735 nan 8.310 nan 0.000 0.482 734 W N -0.896 120.338 121.300 -0.110 0.000 2.959 734 W HA 0.679 5.339 4.660 0.000 0.000 0.358 734 W C -1.634 174.831 176.519 -0.092 0.000 1.228 734 W CA -0.961 56.319 57.345 -0.107 0.000 1.183 734 W CB 0.331 29.688 29.460 -0.171 0.000 1.467 734 W HN 0.540 nan 8.180 nan 0.000 0.578 735 T N 3.018 117.668 114.554 0.160 0.000 2.771 735 T HA 0.369 4.719 4.350 0.000 0.000 0.291 735 T C -2.403 172.446 174.700 0.248 0.000 0.954 735 T CA -0.908 61.248 62.100 0.094 0.000 1.045 735 T CB 0.799 69.737 68.868 0.117 0.000 0.917 735 T HN 0.030 nan 8.240 nan 0.000 0.484 736 P HA 0.159 nan 4.420 nan 0.000 0.268 736 P C -0.450 177.153 177.300 0.505 0.000 1.205 736 P CA -0.044 63.328 63.100 0.452 0.000 0.771 736 P CB 0.384 32.304 31.700 0.368 0.000 0.858 737 M N 5.389 125.400 119.600 0.685 0.000 2.157 737 M HA 0.317 4.797 4.480 0.000 0.000 0.354 737 M C -2.017 174.455 176.300 0.286 0.000 1.170 737 M CA -2.041 53.516 55.300 0.427 0.000 1.060 737 M CB 1.389 34.245 32.600 0.427 0.000 1.615 737 M HN 0.190 nan 8.290 nan 0.000 0.460 738 P HA 0.051 nan 4.420 nan 0.000 0.272 738 P C -0.405 176.196 177.300 -1.165 0.000 1.240 738 P CA 0.038 62.887 63.100 -0.417 0.000 0.791 738 P CB 0.644 32.231 31.700 -0.189 0.000 0.978 739 E N 0.275 119.384 120.200 -1.817 0.000 2.171 739 E HA -0.209 4.141 4.350 0.000 0.000 0.197 739 E C 1.674 177.261 176.600 -1.688 0.000 0.997 739 E CA 0.929 55.858 56.400 -2.452 0.000 0.810 739 E CB -0.534 27.746 29.700 -2.367 0.000 0.738 739 E HN 0.322 nan 8.360 nan 0.000 0.467 740 I N 1.506 121.522 120.570 -0.923 0.000 2.700 740 I HA -0.204 3.966 4.170 0.000 0.000 0.261 740 I C 1.295 177.270 176.117 -0.236 0.000 1.219 740 I CA 1.424 62.528 61.300 -0.326 0.000 1.463 740 I CB -0.008 37.944 38.000 -0.080 0.000 1.092 740 I HN 0.031 nan 8.210 nan 0.000 0.452 741 E N -1.652 118.335 120.200 -0.355 0.000 2.474 741 E HA -0.002 4.348 4.350 0.000 0.000 0.195 741 E C 1.556 178.030 176.600 -0.210 0.000 1.039 741 E CA 0.063 56.353 56.400 -0.184 0.000 0.881 741 E CB -0.088 29.559 29.700 -0.088 0.000 0.970 741 E HN 0.668 nan 8.360 nan 0.000 0.486 742 H N 1.175 119.919 119.070 -0.542 0.000 2.357 742 H HA -0.022 4.534 4.556 0.000 0.000 0.301 742 H C 0.768 175.989 175.328 -0.178 0.000 1.082 742 H CA 0.524 56.171 56.048 -0.669 0.000 1.342 742 H CB 0.217 29.549 29.762 -0.717 0.000 1.389 742 H HN 0.075 nan 8.280 nan 0.000 0.511 743 N N -0.951 117.821 118.700 0.120 0.000 2.936 743 N HA -0.161 4.579 4.740 0.000 0.000 0.236 743 N C -0.657 174.836 175.510 -0.028 0.000 0.930 743 N CA 1.073 54.156 53.050 0.055 0.000 0.966 743 N CB -0.922 37.446 38.487 -0.199 0.000 1.090 743 N HN 0.550 nan 8.380 nan 0.000 0.592 744 A N -2.288 120.306 122.820 -0.377 0.000 2.549 744 A HA 0.655 4.975 4.320 0.000 0.000 0.291 744 A C -3.041 173.685 177.584 -1.431 0.000 1.034 744 A CA -0.894 50.572 52.037 -0.951 0.000 0.655 744 A CB 0.837 19.591 19.000 -0.410 0.000 1.299 744 A HN -0.112 nan 8.150 nan 0.000 0.427 745 P HA 0.251 nan 4.420 nan 0.000 0.271 745 P C -0.293 176.828 177.300 -0.299 0.000 1.233 745 P CA 0.316 62.967 63.100 -0.747 0.000 0.789 745 P CB 0.220 31.731 31.700 -0.314 0.000 0.951 746 N N -1.398 117.257 118.700 -0.075 0.000 2.740 746 N HA -0.225 4.515 4.740 0.000 0.000 0.248 746 N C -0.414 175.207 175.510 0.186 0.000 1.062 746 N CA 0.539 53.648 53.050 0.097 0.000 0.704 746 N CB -1.786 36.746 38.487 0.076 0.000 0.968 746 N HN 0.387 nan 8.380 nan 0.000 0.547 747 F N 2.760 122.645 119.950 -0.108 0.000 2.572 747 F HA 0.135 4.662 4.527 0.000 0.000 0.370 747 F C 1.209 176.897 175.800 -0.186 0.000 1.103 747 F CA 0.150 57.985 58.000 -0.275 0.000 1.286 747 F CB 0.487 39.124 39.000 -0.605 0.000 1.105 747 F HN 0.285 nan 8.300 nan 0.000 0.583 748 H N 3.285 121.619 119.070 -1.226 0.000 3.014 748 H HA 0.303 4.859 4.556 0.000 0.000 0.337 748 H C -1.991 172.579 175.328 -1.263 0.000 1.320 748 H CA -1.071 54.304 56.048 -1.121 0.000 1.128 748 H CB 0.412 29.524 29.762 -1.083 0.000 1.862 748 H HN 0.521 nan 8.280 nan 0.000 0.536 749 Y N 0.269 120.244 120.300 -0.542 0.000 2.334 749 Y HA 0.358 4.908 4.550 0.000 0.000 0.328 749 Y C -0.488 175.232 175.900 -0.299 0.000 1.130 749 Y CA -0.783 57.012 58.100 -0.508 0.000 1.163 749 Y CB 0.996 39.165 38.460 -0.486 0.000 1.207 749 Y HN 0.546 nan 8.280 nan 0.000 0.471 750 Y N 2.353 122.480 120.300 -0.289 0.000 2.376 750 Y HA 0.611 5.161 4.550 0.000 0.000 0.326 750 Y C -1.251 174.521 175.900 -0.213 0.000 0.970 750 Y CA -1.501 56.471 58.100 -0.214 0.000 1.248 750 Y CB 0.687 39.009 38.460 -0.229 0.000 1.117 750 Y HN 0.390 nan 8.280 nan 0.000 0.476 751 V N 5.363 125.086 119.914 -0.319 0.000 2.427 751 V HA 0.573 4.693 4.120 0.000 0.000 0.286 751 V C -0.297 175.689 176.094 -0.180 0.000 1.034 751 V CA -0.347 61.807 62.300 -0.243 0.000 0.893 751 V CB 1.396 33.137 31.823 -0.136 0.000 0.982 751 V HN 0.818 nan 8.190 nan 0.000 0.452 752 S N 3.892 119.530 115.700 -0.104 0.000 2.548 752 S HA 0.834 5.304 4.470 0.000 0.000 0.286 752 S C -1.214 173.669 174.600 0.471 0.000 1.098 752 S CA -0.695 57.476 58.200 -0.047 0.000 0.930 752 S CB 1.737 64.631 63.200 -0.510 0.000 1.070 752 S HN 0.856 nan 8.310 nan 0.000 0.480 753 W N 1.629 123.151 121.300 0.368 0.000 3.213 753 W HA 0.784 5.444 4.660 0.000 0.000 0.318 753 W C -1.713 174.952 176.519 0.243 0.000 1.248 753 W CA -0.966 56.596 57.345 0.362 0.000 1.187 753 W CB 0.669 30.212 29.460 0.138 0.000 1.403 753 W HN 0.727 nan 8.180 nan 0.000 0.556 754 K N 1.304 121.796 120.400 0.153 0.000 2.578 754 K HA 0.525 4.845 4.320 0.000 0.000 0.269 754 K C -0.645 175.917 176.600 -0.062 0.000 0.941 754 K CA -1.144 55.071 56.287 -0.121 0.000 0.847 754 K CB 1.539 33.689 32.500 -0.583 0.000 1.397 754 K HN 0.470 nan 8.250 nan 0.000 0.422 755 R N 1.123 121.530 120.500 -0.155 0.000 2.643 755 R HA 0.006 4.346 4.340 0.000 0.000 0.270 755 R C -0.455 175.655 176.300 -0.317 0.000 1.061 755 R CA -0.057 55.810 56.100 -0.388 0.000 1.107 755 R CB 0.317 30.414 30.300 -0.338 0.000 0.999 755 R HN 0.787 nan 8.270 nan 0.000 0.460 756 D N 2.793 123.005 120.400 -0.315 0.000 2.608 756 D HA 0.187 4.827 4.640 0.000 0.000 0.224 756 D C -0.465 175.716 176.300 -0.197 0.000 1.123 756 D CA 0.070 53.927 54.000 -0.237 0.000 1.030 756 D CB -0.507 40.175 40.800 -0.197 0.000 1.093 756 D HN 0.291 nan 8.370 nan 0.000 0.497 757 I N 2.018 122.470 120.570 -0.196 0.000 2.608 757 I HA 0.345 4.516 4.170 0.000 0.000 0.295 757 I C -2.055 173.978 176.117 -0.141 0.000 1.049 757 I CA -2.570 58.640 61.300 -0.151 0.000 1.063 757 I CB 2.240 40.154 38.000 -0.144 0.000 1.248 757 I HN 0.029 nan 8.210 nan 0.000 0.424 758 P HA 0.114 nan 4.420 nan 0.000 0.265 758 P C 0.317 177.560 177.300 -0.095 0.000 1.193 758 P CA 0.406 63.450 63.100 -0.093 0.000 0.765 758 P CB 0.783 32.443 31.700 -0.068 0.000 0.823 759 A N 1.898 124.660 122.820 -0.096 0.000 3.396 759 A HA -0.134 4.186 4.320 0.000 0.000 0.267 759 A C 0.918 178.434 177.584 -0.112 0.000 1.139 759 A CA 0.775 52.760 52.037 -0.087 0.000 1.115 759 A CB -2.450 16.512 19.000 -0.063 0.000 1.133 759 A HN 0.794 nan 8.150 nan 0.000 0.920 760 A N -0.231 122.496 122.820 -0.154 0.000 2.488 760 A HA 0.641 4.961 4.320 0.000 0.000 0.249 760 A C 0.737 178.183 177.584 -0.231 0.000 1.083 760 A CA 0.854 52.780 52.037 -0.185 0.000 0.768 760 A CB 0.001 18.866 19.000 -0.225 0.000 1.017 760 A HN 2.227 nan 8.150 nan 0.000 0.496 761 A N 2.330 125.042 122.820 -0.180 0.000 2.304 761 A HA 0.554 4.874 4.320 0.000 0.000 0.301 761 A C -0.470 177.002 177.584 -0.187 0.000 1.132 761 A CA -0.565 51.381 52.037 -0.151 0.000 0.819 761 A CB 0.152 19.110 19.000 -0.070 0.000 1.094 761 A HN 0.833 nan 8.150 nan 0.000 0.492 762 W N 0.876 122.080 121.300 -0.159 0.000 2.210 762 W HA 0.364 5.024 4.660 0.000 0.000 0.330 762 W C 0.839 177.133 176.519 -0.375 0.000 1.334 762 W CA 0.450 57.648 57.345 -0.245 0.000 1.227 762 W CB 0.530 29.877 29.460 -0.188 0.000 1.178 762 W HN 0.746 nan 8.180 nan 0.000 0.560 763 E N 3.207 123.157 120.200 -0.417 0.000 2.204 763 E HA 0.252 4.602 4.350 0.000 0.000 0.276 763 E C -0.450 175.626 176.600 -0.873 0.000 0.974 763 E CA -0.596 55.358 56.400 -0.744 0.000 0.815 763 E CB 0.639 29.613 29.700 -1.210 0.000 1.119 763 E HN 0.405 nan 8.360 nan 0.000 0.393 764 N N 3.221 121.588 118.700 -0.554 0.000 2.312 764 N HA 0.353 5.093 4.740 0.000 0.000 0.296 764 N C -1.317 174.093 175.510 -0.167 0.000 1.193 764 N CA -0.757 52.020 53.050 -0.455 0.000 0.773 764 N CB 1.732 39.943 38.487 -0.460 0.000 1.435 764 N HN 0.471 nan 8.380 nan 0.000 0.484 765 N N 0.960 119.607 118.700 -0.089 0.000 2.425 765 N HA 0.204 4.944 4.740 0.000 0.000 0.289 765 N C -1.786 173.779 175.510 0.091 0.000 1.074 765 N CA -0.387 52.733 53.050 0.117 0.000 0.905 765 N CB 1.565 40.230 38.487 0.296 0.000 1.586 765 N HN 0.466 nan 8.380 nan 0.000 0.490 766 N N 1.928 120.713 118.700 0.141 0.000 2.455 766 N HA 0.419 5.159 4.740 0.000 0.000 0.280 766 N C -0.854 174.636 175.510 -0.034 0.000 1.055 766 N CA -0.116 52.953 53.050 0.032 0.000 0.961 766 N CB 1.392 39.822 38.487 -0.095 0.000 1.121 766 N HN 0.397 nan 8.380 nan 0.000 0.476 767 I N 2.772 123.285 120.570 -0.096 0.000 2.437 767 I HA 0.211 4.381 4.170 0.000 0.000 0.279 767 I C -0.258 175.819 176.117 -0.068 0.000 1.028 767 I CA -0.237 61.109 61.300 0.076 0.000 1.142 767 I CB 0.518 38.719 38.000 0.335 0.000 1.266 767 I HN 0.597 nan 8.210 nan 0.000 0.461 768 F N 1.639 121.649 119.950 0.100 0.000 2.780 768 F HA 0.054 4.581 4.527 0.000 0.000 0.299 768 F C 1.217 177.085 175.800 0.114 0.000 1.146 768 F CA 0.243 58.277 58.000 0.058 0.000 1.428 768 F CB 0.007 39.004 39.000 -0.004 0.000 1.115 768 F HN 0.353 nan 8.300 nan 0.000 0.583 769 D N 0.632 121.195 120.400 0.272 0.000 2.411 769 D HA -0.055 4.585 4.640 0.000 0.000 0.225 769 D C 1.214 177.676 176.300 0.270 0.000 1.156 769 D CA -0.530 53.597 54.000 0.212 0.000 0.874 769 D CB 0.213 41.095 40.800 0.136 0.000 1.034 769 D HN 0.353 nan 8.370 nan 0.000 0.502 770 W N 4.617 126.049 121.300 0.220 0.000 2.421 770 W HA -0.105 4.555 4.660 0.000 0.000 0.270 770 W C 0.606 177.411 176.519 0.476 0.000 1.233 770 W CA 0.005 57.527 57.345 0.295 0.000 1.226 770 W CB -0.437 29.176 29.460 0.254 0.000 1.121 770 W HN 0.328 nan 8.180 nan 0.000 0.579 771 R N 0.882 121.159 120.500 -0.372 0.000 2.240 771 R HA -0.004 4.336 4.340 0.000 0.000 0.203 771 R C 1.177 177.432 176.300 -0.076 0.000 1.011 771 R CA 0.225 56.068 56.100 -0.430 0.000 1.007 771 R CB -0.182 29.700 30.300 -0.698 0.000 0.911 771 R HN 0.251 nan 8.270 nan 0.000 0.468 772 Q N 2.015 121.868 119.800 0.088 0.000 2.337 772 Q HA -0.045 4.295 4.340 0.000 0.000 0.270 772 Q C 0.065 175.993 176.000 -0.120 0.000 1.002 772 Q CA 0.173 56.000 55.803 0.040 0.000 0.888 772 Q CB 0.619 29.458 28.738 0.169 0.000 1.222 772 Q HN 0.161 nan 8.270 nan 0.000 0.400 773 N N 2.106 120.489 118.700 -0.528 0.000 2.200 773 N HA 0.091 4.831 4.740 0.000 0.000 0.224 773 N C -1.444 173.019 175.510 -1.744 0.000 1.179 773 N CA -0.167 52.140 53.050 -1.238 0.000 0.877 773 N CB 0.212 38.280 38.487 -0.700 0.000 1.072 773 N HN 0.667 nan 8.380 nan 0.000 0.519 774 N N -0.330 117.630 118.700 -1.232 0.000 3.185 774 N HA 0.420 5.160 4.740 0.000 0.000 0.238 774 N C -1.595 173.789 175.510 -0.210 0.000 1.451 774 N CA -1.090 51.500 53.050 -0.767 0.000 0.888 774 N CB 1.322 39.553 38.487 -0.427 0.000 1.413 774 N HN 0.108 nan 8.380 nan 0.000 0.511 775 I N -2.218 118.326 120.570 -0.043 0.000 2.769 775 I HA 0.786 4.956 4.170 0.000 0.000 0.298 775 I C -1.476 174.557 176.117 -0.141 0.000 1.128 775 I CA -1.323 59.956 61.300 -0.035 0.000 1.031 775 I CB 2.252 40.257 38.000 0.009 0.000 1.235 775 I HN 0.299 nan 8.210 nan 0.000 0.423 776 V N 6.157 125.989 119.914 -0.136 0.000 2.370 776 V HA 0.486 4.606 4.120 0.000 0.000 0.283 776 V C -0.026 175.960 176.094 -0.180 0.000 1.023 776 V CA -0.303 61.905 62.300 -0.153 0.000 0.857 776 V CB 1.432 33.197 31.823 -0.098 0.000 0.985 776 V HN 0.530 nan 8.190 nan 0.000 0.443 777 I N 4.451 124.870 120.570 -0.251 0.000 2.378 777 I HA 0.760 4.930 4.170 0.000 0.000 0.291 777 I C 0.428 176.467 176.117 -0.131 0.000 0.992 777 I CA -0.044 61.110 61.300 -0.243 0.000 1.154 777 I CB 1.701 39.402 38.000 -0.498 0.000 1.315 777 I HN 0.721 nan 8.210 nan 0.000 0.448 778 A N 3.471 126.264 122.820 -0.046 0.000 2.392 778 A HA 0.675 4.995 4.320 0.000 0.000 0.283 778 A C -0.323 177.280 177.584 0.032 0.000 1.197 778 A CA -0.440 51.590 52.037 -0.012 0.000 0.895 778 A CB 0.578 19.574 19.000 -0.007 0.000 1.400 778 A HN 0.739 nan 8.150 nan 0.000 0.461 779 D N -0.324 120.098 120.400 0.037 0.000 2.723 779 D HA -0.098 4.542 4.640 0.000 0.000 0.236 779 D C -0.315 176.033 176.300 0.079 0.000 1.138 779 D CA 1.180 55.213 54.000 0.054 0.000 0.676 779 D CB -0.824 40.009 40.800 0.055 0.000 1.069 779 D HN 0.428 nan 8.370 nan 0.000 0.430 780 Q N -0.696 119.157 119.800 0.088 0.000 2.248 780 Q HA 0.566 4.906 4.340 0.000 0.000 0.263 780 Q C -2.233 173.845 176.000 0.130 0.000 1.007 780 Q CA -1.742 54.145 55.803 0.141 0.000 0.877 780 Q CB 0.951 29.791 28.738 0.170 0.000 1.315 780 Q HN 0.029 nan 8.270 nan 0.000 0.454 781 P HA 0.076 nan 4.420 nan 0.000 0.275 781 P C -0.319 177.071 177.300 0.150 0.000 1.228 781 P CA -0.096 63.072 63.100 0.114 0.000 0.786 781 P CB 0.534 32.285 31.700 0.084 0.000 0.927 782 T N 2.500 117.139 114.554 0.142 0.000 2.913 782 T HA 0.242 4.592 4.350 0.000 0.000 0.297 782 T C 0.008 174.876 174.700 0.281 0.000 1.029 782 T CA 0.006 62.219 62.100 0.188 0.000 1.104 782 T CB -0.670 68.286 68.868 0.145 0.000 0.964 782 T HN 0.373 nan 8.240 nan 0.000 0.532 783 F N 3.632 123.654 119.950 0.119 0.000 2.943 783 F HA -0.167 4.360 4.527 0.000 0.000 0.258 783 F C -0.306 175.594 175.800 0.167 0.000 0.995 783 F CA 0.681 58.761 58.000 0.132 0.000 0.896 783 F CB -1.506 37.526 39.000 0.052 0.000 0.821 783 F HN 0.377 nan 8.300 nan 0.000 0.828 784 V N -0.629 119.347 119.914 0.102 0.000 2.960 784 V HA 0.603 4.723 4.120 0.000 0.000 0.315 784 V C 0.147 176.210 176.094 -0.052 0.000 1.087 784 V CA -1.365 60.895 62.300 -0.066 0.000 0.982 784 V CB 1.998 33.743 31.823 -0.130 0.000 1.039 784 V HN 0.362 nan 8.190 nan 0.000 0.437 785 K N 1.436 121.701 120.400 -0.225 0.000 2.174 785 K HA 0.535 4.855 4.320 0.000 0.000 0.275 785 K C -1.803 174.500 176.600 -0.495 0.000 1.015 785 K CA -0.415 55.659 56.287 -0.354 0.000 0.933 785 K CB 0.946 33.297 32.500 -0.248 0.000 1.025 785 K HN 0.786 nan 8.250 nan 0.000 0.463 786 Y N 2.030 122.164 120.300 -0.278 0.000 2.545 786 Y HA 0.393 4.943 4.550 0.000 0.000 0.348 786 Y C -0.382 175.438 175.900 -0.133 0.000 1.002 786 Y CA -0.952 57.064 58.100 -0.141 0.000 1.039 786 Y CB 1.676 40.112 38.460 -0.040 0.000 1.271 786 Y HN 0.289 nan 8.280 nan 0.000 0.467 787 L N 3.874 125.136 121.223 0.066 0.000 2.307 787 L HA 0.631 4.971 4.340 0.000 0.000 0.284 787 L C -0.959 176.097 176.870 0.310 0.000 1.023 787 L CA -0.546 54.339 54.840 0.076 0.000 0.810 787 L CB 1.367 43.374 42.059 -0.087 0.000 1.231 787 L HN 0.525 nan 8.230 nan 0.000 0.423 788 I N 3.194 123.965 120.570 0.334 0.000 2.647 788 I HA 0.431 4.601 4.170 0.000 0.000 0.295 788 I C -0.630 175.623 176.117 0.227 0.000 1.078 788 I CA -0.660 60.854 61.300 0.357 0.000 1.048 788 I CB 2.497 40.614 38.000 0.195 0.000 1.239 788 I HN 0.484 nan 8.210 nan 0.000 0.421 789 K N 4.191 124.651 120.400 0.100 0.000 2.464 789 K HA 0.737 5.057 4.320 0.000 0.000 0.253 789 K C -1.640 174.875 176.600 -0.143 0.000 0.933 789 K CA -0.767 55.472 56.287 -0.079 0.000 0.801 789 K CB 3.109 35.439 32.500 -0.282 0.000 1.271 789 K HN 0.230 nan 8.250 nan 0.000 0.430 790 V N 3.043 122.855 119.914 -0.170 0.000 2.409 790 V HA 0.326 4.446 4.120 0.000 0.000 0.290 790 V C -0.660 175.301 176.094 -0.222 0.000 1.017 790 V CA -0.887 61.231 62.300 -0.303 0.000 0.841 790 V CB 1.568 33.109 31.823 -0.470 0.000 1.003 790 V HN 0.457 nan 8.190 nan 0.000 0.426 791 V N 3.601 123.400 119.914 -0.191 0.000 2.581 791 V HA 0.803 4.923 4.120 0.000 0.000 0.303 791 V C 0.506 176.503 176.094 -0.161 0.000 1.041 791 V CA -0.621 61.604 62.300 -0.126 0.000 0.907 791 V CB 2.017 33.792 31.823 -0.081 0.000 0.994 791 V HN 0.937 nan 8.190 nan 0.000 0.442 792 A N 5.920 128.661 122.820 -0.131 0.000 2.331 792 A HA 0.860 5.180 4.320 0.000 0.000 0.283 792 A C -0.567 176.779 177.584 -0.397 0.000 1.142 792 A CA -0.285 51.595 52.037 -0.262 0.000 0.812 792 A CB 0.212 19.273 19.000 0.103 0.000 1.074 792 A HN 0.747 nan 8.150 nan 0.000 0.497 793 I N 2.241 122.340 120.570 -0.786 0.000 2.686 793 I HA 0.381 4.551 4.170 0.000 0.000 0.295 793 I C -0.738 174.923 176.117 -0.759 0.000 1.114 793 I CA -0.836 60.027 61.300 -0.728 0.000 1.038 793 I CB 2.598 40.041 38.000 -0.929 0.000 1.238 793 I HN 0.928 nan 8.210 nan 0.000 0.420 794 N N 1.706 120.198 118.700 -0.347 0.000 3.229 794 N HA 0.302 5.042 4.740 0.000 0.000 0.315 794 N C -0.030 175.417 175.510 -0.105 0.000 1.520 794 N CA -0.690 52.252 53.050 -0.179 0.000 0.769 794 N CB 0.350 38.776 38.487 -0.102 0.000 1.766 794 N HN 0.324 nan 8.380 nan 0.000 0.618 795 D N -0.580 119.759 120.400 -0.102 0.000 2.228 795 D HA -0.089 4.551 4.640 0.000 0.000 0.203 795 D C 1.163 177.418 176.300 -0.074 0.000 0.988 795 D CA 1.029 54.981 54.000 -0.079 0.000 0.864 795 D CB 0.083 40.818 40.800 -0.108 0.000 0.928 795 D HN 0.338 nan 8.370 nan 0.000 0.469 796 R N -0.238 120.210 120.500 -0.087 0.000 2.275 796 R HA 0.268 4.608 4.340 0.000 0.000 0.199 796 R C 1.201 177.471 176.300 -0.050 0.000 0.989 796 R CA 0.568 56.634 56.100 -0.057 0.000 1.016 796 R CB 0.359 30.631 30.300 -0.047 0.000 0.918 796 R HN 0.209 nan 8.270 nan 0.000 0.473 797 G N 0.874 109.630 108.800 -0.075 0.000 2.347 797 G HA2 -0.130 3.830 3.960 0.000 0.000 0.341 797 G HA3 -0.130 3.830 3.960 0.000 0.000 0.341 797 G C -1.204 173.625 174.900 -0.119 0.000 1.287 797 G CA -0.595 44.454 45.100 -0.085 0.000 0.984 797 G HN 0.180 nan 8.290 nan 0.000 0.526 798 E N -0.306 119.819 120.200 -0.125 0.000 2.371 798 E HA 0.543 4.893 4.350 0.000 0.000 0.257 798 E C 0.992 177.555 176.600 -0.062 0.000 1.134 798 E CA 0.068 56.382 56.400 -0.143 0.000 0.919 798 E CB 0.886 30.498 29.700 -0.147 0.000 1.025 798 E HN 1.171 nan 8.360 nan 0.000 0.438 799 S N 1.109 116.785 115.700 -0.041 0.000 2.569 799 S HA -0.093 4.378 4.470 0.000 0.000 0.274 799 S C 0.648 175.279 174.600 0.052 0.000 1.353 799 S CA -0.083 58.144 58.200 0.045 0.000 1.023 799 S CB 0.246 63.483 63.200 0.060 0.000 0.876 799 S HN 0.739 nan 8.310 nan 0.000 0.540 800 N N -0.155 118.608 118.700 0.106 0.000 2.314 800 N HA 0.094 4.834 4.740 0.000 0.000 0.200 800 N C 0.007 175.535 175.510 0.030 0.000 1.135 800 N CA 0.012 53.098 53.050 0.060 0.000 0.835 800 N CB -0.450 38.074 38.487 0.062 0.000 0.989 800 N HN 0.656 nan 8.380 nan 0.000 0.478 801 V N -3.301 116.637 119.914 0.039 0.000 2.540 801 V HA 0.899 5.019 4.120 0.000 0.000 0.302 801 V C 0.130 176.232 176.094 0.013 0.000 1.035 801 V CA -1.753 60.562 62.300 0.025 0.000 0.873 801 V CB 0.948 32.796 31.823 0.042 0.000 0.992 801 V HN 0.209 nan 8.190 nan 0.000 0.428 802 A N 3.901 126.723 122.820 0.004 0.000 2.488 802 A HA 0.755 5.075 4.320 0.000 0.000 0.249 802 A C 0.821 178.402 177.584 -0.004 0.000 1.083 802 A CA 0.321 52.354 52.037 -0.007 0.000 0.768 802 A CB 0.106 19.104 19.000 -0.004 0.000 1.017 802 A HN 2.155 nan 8.150 nan 0.000 0.496 803 A N 2.171 124.977 122.820 -0.022 0.000 2.407 803 A HA 0.439 4.759 4.320 0.000 0.000 0.248 803 A C 0.520 178.101 177.584 -0.004 0.000 1.082 803 A CA -0.262 51.763 52.037 -0.020 0.000 0.785 803 A CB 0.099 19.065 19.000 -0.056 0.000 1.020 803 A HN 0.904 nan 8.150 nan 0.000 0.489 804 E N 1.420 121.629 120.200 0.014 0.000 2.360 804 E HA 0.076 4.426 4.350 0.000 0.000 0.269 804 E C -0.599 176.030 176.600 0.048 0.000 1.022 804 E CA -0.099 56.321 56.400 0.034 0.000 0.887 804 E CB 0.401 30.125 29.700 0.040 0.000 0.990 804 E HN 0.621 nan 8.360 nan 0.000 0.426 805 E N 3.429 123.675 120.200 0.077 0.000 2.003 805 E HA 0.120 4.470 4.350 0.000 0.000 0.279 805 E C -0.717 175.948 176.600 0.108 0.000 1.132 805 E CA -0.336 56.144 56.400 0.133 0.000 0.888 805 E CB 1.216 31.029 29.700 0.187 0.000 1.056 805 E HN 0.272 nan 8.360 nan 0.000 0.399 806 V N 3.939 123.915 119.914 0.104 0.000 2.546 806 V HA 0.072 4.192 4.120 0.000 0.000 0.284 806 V C 0.419 176.549 176.094 0.060 0.000 1.050 806 V CA -0.586 61.760 62.300 0.077 0.000 0.981 806 V CB 1.585 33.451 31.823 0.071 0.000 0.990 806 V HN 0.360 nan 8.190 nan 0.000 0.474 807 V N 4.306 124.233 119.914 0.021 0.000 2.461 807 V HA 0.695 4.815 4.120 0.000 0.000 0.275 807 V C 0.761 176.778 176.094 -0.128 0.000 1.047 807 V CA 0.286 62.545 62.300 -0.067 0.000 0.955 807 V CB 1.056 32.840 31.823 -0.065 0.000 0.988 807 V HN 1.040 nan 8.190 nan 0.000 0.471 808 G N 3.476 112.137 108.800 -0.232 0.000 2.658 808 G HA2 0.716 4.676 3.960 0.000 0.000 0.292 808 G HA3 0.716 4.676 3.960 0.000 0.000 0.292 808 G C -2.075 172.548 174.900 -0.463 0.000 1.320 808 G CA -0.499 44.477 45.100 -0.207 0.000 0.933 808 G HN 0.433 nan 8.290 nan 0.000 0.476 809 Y N 0.188 120.574 120.300 0.143 0.000 2.406 809 Y HA 0.491 5.041 4.550 0.000 0.000 0.340 809 Y C 0.760 176.758 175.900 0.164 0.000 0.975 809 Y CA -0.912 57.297 58.100 0.182 0.000 1.056 809 Y CB 2.334 40.881 38.460 0.146 0.000 1.210 809 Y HN 0.707 nan 8.280 nan 0.000 0.448 810 S N 1.339 117.273 115.700 0.391 0.000 2.593 810 S HA 0.719 5.189 4.470 0.000 0.000 0.269 810 S C 0.568 175.330 174.600 0.269 0.000 1.334 810 S CA 0.030 58.376 58.200 0.244 0.000 1.015 810 S CB 0.981 64.368 63.200 0.312 0.000 0.912 810 S HN 1.626 nan 8.310 nan 0.000 0.541 811 G N 1.231 110.130 108.800 0.166 0.000 2.828 811 G HA2 -0.184 3.776 3.960 0.000 0.000 0.463 811 G HA3 -0.184 3.776 3.960 0.000 0.000 0.463 811 G C -0.120 174.856 174.900 0.127 0.000 1.394 811 G CA -0.024 45.163 45.100 0.144 0.000 0.862 811 G HN 0.799 nan 8.290 nan 0.000 0.540 812 E N 0.401 120.644 120.200 0.072 0.000 2.489 812 E HA 0.134 4.484 4.350 0.000 0.000 0.193 812 E C -0.018 176.605 176.600 0.038 0.000 1.057 812 E CA 0.400 56.827 56.400 0.046 0.000 0.866 812 E CB 0.210 29.915 29.700 0.009 0.000 0.916 812 E HN 0.482 nan 8.360 nan 0.000 0.500 813 D N 0.453 120.883 120.400 0.050 0.000 2.340 813 D HA 0.349 4.989 4.640 0.000 0.000 0.240 813 D C 0.133 176.517 176.300 0.141 0.000 1.001 813 D CA -0.476 53.517 54.000 -0.012 0.000 0.888 813 D CB 1.760 42.404 40.800 -0.261 0.000 1.310 813 D HN -0.091 nan 8.370 nan 0.000 0.474 814 R N 0.000 120.530 120.500 0.051 0.000 2.786 814 R HA 0.000 4.340 4.340 0.000 0.000 0.208 814 R CA 0.000 56.029 56.100 -0.119 0.000 0.921 814 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 814 R HN 0.000 nan 8.270 nan 0.000 0.535