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 2of3_1_A DATA FIRST_RESID 602 DATA SEQUENCE AELLLSDNED KKQRIKEEKQ LKLVKWNFQA PTDEHISQLQ TLLGNQAKVS DATA SEQUENCE LMSQLFHKDF KQHLAALDSL VRLADTSPRS LLSNSDLLLK WCTLRFFETN DATA SEQUENCE PAALIKVLEL CKVIVELIRD TETPMSQEEV SAFVPYLLLK TGEAKDNMRT DATA SEQUENCE SVRDIVNVLS DVVGPLKMTP MLLDALKSKN ARQRSECLLV IEYYITNAGI DATA SEQUENCE SPLKSLSVEK TVAPFVGDKD VNVRNAAINV LVACFKFEGD QMWKAAGRMA DATA SEQUENCE DKDKSLVEER IKRTGV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 602 A C 0.000 177.577 177.584 -0.011 0.000 1.274 602 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 602 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 603 E N 1.270 121.464 120.200 -0.011 0.000 2.259 603 E HA 0.516 4.866 4.350 0.001 0.000 0.281 603 E C -0.405 176.185 176.600 -0.016 0.000 1.027 603 E CA -0.277 56.116 56.400 -0.013 0.000 0.838 603 E CB 0.969 30.662 29.700 -0.012 0.000 1.066 603 E HN 0.534 nan 8.360 nan 0.000 0.401 604 L N 3.866 125.078 121.223 -0.018 0.000 2.490 604 L HA -0.046 4.294 4.340 0.001 0.000 0.274 604 L C 1.375 178.230 176.870 -0.025 0.000 1.201 604 L CA -0.243 54.584 54.840 -0.022 0.000 0.869 604 L CB 0.149 42.195 42.059 -0.023 0.000 1.123 604 L HN 0.627 nan 8.230 nan 0.000 0.484 605 L N 3.891 125.096 121.223 -0.030 0.000 2.187 605 L HA -0.038 4.303 4.340 0.001 0.000 0.213 605 L C 0.198 177.042 176.870 -0.042 0.000 1.100 605 L CA 1.751 56.570 54.840 -0.036 0.000 0.765 605 L CB 0.032 42.065 42.059 -0.043 0.000 0.904 605 L HN 0.538 nan 8.230 nan 0.000 0.437 606 L N -1.241 119.956 121.223 -0.043 0.000 2.464 606 L HA 0.413 4.753 4.340 0.001 0.000 0.266 606 L C 0.048 176.895 176.870 -0.038 0.000 0.965 606 L CA -0.325 54.487 54.840 -0.047 0.000 0.833 606 L CB 1.645 43.666 42.059 -0.064 0.000 1.296 606 L HN 0.122 nan 8.230 nan 0.000 0.405 607 S N 1.668 117.348 115.700 -0.034 0.000 2.569 607 S HA 0.326 4.797 4.470 0.001 0.000 0.274 607 S C -0.221 174.362 174.600 -0.028 0.000 1.353 607 S CA -0.112 58.072 58.200 -0.028 0.000 1.023 607 S CB 0.633 63.819 63.200 -0.024 0.000 0.876 607 S HN 0.719 nan 8.310 nan 0.000 0.540 608 D N 0.918 121.304 120.400 -0.023 0.000 2.375 608 D HA 0.405 5.046 4.640 0.001 0.000 0.259 608 D C -0.731 175.558 176.300 -0.019 0.000 1.235 608 D CA -0.509 53.477 54.000 -0.022 0.000 0.924 608 D CB 0.040 40.828 40.800 -0.020 0.000 1.143 608 D HN 0.732 nan 8.370 nan 0.000 0.529 609 N N 0.784 119.473 118.700 -0.019 0.000 3.316 609 N HA 0.338 5.078 4.740 0.001 0.000 0.300 609 N C -0.439 175.061 175.510 -0.015 0.000 1.567 609 N CA -0.697 52.344 53.050 -0.015 0.000 0.821 609 N CB 0.476 38.955 38.487 -0.014 0.000 1.748 609 N HN 0.072 nan 8.380 nan 0.000 0.603 610 E N -1.198 118.994 120.200 -0.013 0.000 2.499 610 E HA 0.164 4.514 4.350 0.001 0.000 0.207 610 E C -0.496 176.097 176.600 -0.011 0.000 1.034 610 E CA -0.144 56.249 56.400 -0.012 0.000 1.098 610 E CB 0.036 29.730 29.700 -0.009 0.000 1.148 610 E HN 0.410 nan 8.360 nan 0.000 0.447 611 D N 1.219 121.611 120.400 -0.013 0.000 2.310 611 D HA -0.144 4.496 4.640 0.001 0.000 0.212 611 D C 1.657 177.950 176.300 -0.012 0.000 0.965 611 D CA 0.724 54.718 54.000 -0.011 0.000 0.879 611 D CB 0.117 40.910 40.800 -0.012 0.000 0.921 611 D HN 0.138 nan 8.370 nan 0.000 0.510 612 K N 1.188 121.579 120.400 -0.016 0.000 2.089 612 K HA -0.230 4.090 4.320 0.001 0.000 0.210 612 K C 1.683 178.278 176.600 -0.009 0.000 1.048 612 K CA 1.322 57.599 56.287 -0.016 0.000 0.926 612 K CB 0.112 32.599 32.500 -0.021 0.000 0.714 612 K HN 0.033 nan 8.250 nan 0.000 0.448 613 K N 0.151 120.547 120.400 -0.007 0.000 2.063 613 K HA -0.232 4.088 4.320 0.001 0.000 0.208 613 K C 2.307 178.907 176.600 0.001 0.000 1.048 613 K CA 1.737 58.023 56.287 -0.002 0.000 0.928 613 K CB -0.131 32.368 32.500 -0.002 0.000 0.713 613 K HN 0.135 nan 8.250 nan 0.000 0.442 614 Q N 1.346 121.145 119.800 -0.000 0.000 2.124 614 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 614 Q C 1.810 177.813 176.000 0.005 0.000 0.977 614 Q CA 1.569 57.374 55.803 0.002 0.000 0.850 614 Q CB 0.069 28.808 28.738 0.000 0.000 0.901 614 Q HN 0.197 nan 8.270 nan 0.000 0.429 615 R N -0.457 120.045 120.500 0.003 0.000 2.075 615 R HA -0.069 4.271 4.340 0.001 0.000 0.232 615 R C 2.102 178.410 176.300 0.014 0.000 1.126 615 R CA 1.289 57.393 56.100 0.007 0.000 0.963 615 R CB -0.366 29.933 30.300 -0.003 0.000 0.858 615 R HN 0.296 nan 8.270 nan 0.000 0.435 616 I N 1.640 122.216 120.570 0.010 0.000 2.179 616 I HA -0.275 3.896 4.170 0.001 0.000 0.242 616 I C 2.435 178.564 176.117 0.021 0.000 1.088 616 I CA 1.490 62.800 61.300 0.017 0.000 1.357 616 I CB -1.068 36.940 38.000 0.013 0.000 1.051 616 I HN 0.189 nan 8.210 nan 0.000 0.409 617 K N 1.301 121.711 120.400 0.016 0.000 2.057 617 K HA -0.200 4.121 4.320 0.001 0.000 0.207 617 K C 1.933 178.545 176.600 0.020 0.000 1.049 617 K CA 1.605 57.901 56.287 0.016 0.000 0.931 617 K CB -0.049 32.458 32.500 0.011 0.000 0.714 617 K HN 0.330 nan 8.250 nan 0.000 0.440 618 E N 0.381 120.593 120.200 0.021 0.000 2.110 618 E HA -0.229 4.121 4.350 0.001 0.000 0.193 618 E C 2.024 178.644 176.600 0.034 0.000 0.988 618 E CA 1.309 57.724 56.400 0.024 0.000 0.804 618 E CB 0.020 29.734 29.700 0.023 0.000 0.745 618 E HN 0.462 nan 8.360 nan 0.000 0.458 619 E N 1.342 121.567 120.200 0.041 0.000 2.072 619 E HA -0.197 4.154 4.350 0.001 0.000 0.191 619 E C 1.769 178.398 176.600 0.049 0.000 0.985 619 E CA 1.065 57.498 56.400 0.056 0.000 0.801 619 E CB 0.162 29.902 29.700 0.067 0.000 0.750 619 E HN 0.076 nan 8.360 nan 0.000 0.452 620 K N 0.087 120.510 120.400 0.039 0.000 2.147 620 K HA -0.151 4.169 4.320 0.001 0.000 0.205 620 K C 2.064 178.682 176.600 0.030 0.000 1.049 620 K CA 1.233 57.540 56.287 0.034 0.000 0.936 620 K CB -0.037 32.480 32.500 0.027 0.000 0.722 620 K HN 0.218 nan 8.250 nan 0.000 0.446 621 Q N 0.481 120.297 119.800 0.027 0.000 2.482 621 Q HA 0.077 4.417 4.340 0.001 0.000 0.209 621 Q C -0.118 175.898 176.000 0.026 0.000 0.961 621 Q CA 0.189 56.006 55.803 0.024 0.000 0.945 621 Q CB -0.059 28.691 28.738 0.020 0.000 1.012 621 Q HN 0.267 nan 8.270 nan 0.000 0.515 622 L N -0.346 120.897 121.223 0.033 0.000 3.717 622 L HA -0.327 4.013 4.340 0.001 0.000 0.411 622 L C 0.410 177.300 176.870 0.033 0.000 1.233 622 L CA 0.643 55.505 54.840 0.037 0.000 0.917 622 L CB -1.395 40.683 42.059 0.032 0.000 1.902 622 L HN 0.183 nan 8.230 nan 0.000 0.894 623 K N -0.019 120.401 120.400 0.034 0.000 2.387 623 K HA 0.475 4.795 4.320 0.001 0.000 0.203 623 K C 0.081 176.704 176.600 0.037 0.000 1.030 623 K CA 0.024 56.329 56.287 0.030 0.000 1.099 623 K CB 0.732 33.246 32.500 0.023 0.000 0.863 623 K HN 0.261 nan 8.250 nan 0.000 0.529 624 L N 1.227 122.482 121.223 0.053 0.000 2.401 624 L HA 0.389 4.729 4.340 0.001 0.000 0.266 624 L C -0.172 176.755 176.870 0.096 0.000 0.991 624 L CA -1.413 53.472 54.840 0.075 0.000 0.818 624 L CB 2.098 44.209 42.059 0.087 0.000 1.321 624 L HN -0.203 nan 8.230 nan 0.000 0.413 625 V N -0.423 119.554 119.914 0.105 0.000 2.811 625 V HA 0.311 4.431 4.120 0.001 0.000 0.302 625 V C 0.034 176.279 176.094 0.253 0.000 1.063 625 V CA -0.645 61.727 62.300 0.120 0.000 1.088 625 V CB 0.545 32.364 31.823 -0.006 0.000 0.982 625 V HN 0.689 nan 8.190 nan 0.000 0.485 626 K N 4.338 124.895 120.400 0.262 0.000 2.205 626 K HA 0.198 4.519 4.320 0.001 0.000 0.279 626 K C -0.196 176.644 176.600 0.401 0.000 1.027 626 K CA -0.334 56.130 56.287 0.295 0.000 0.932 626 K CB 1.091 33.705 32.500 0.190 0.000 1.032 626 K HN 0.920 nan 8.250 nan 0.000 0.466 627 W N 6.022 127.405 121.300 0.138 0.000 1.828 627 W HA 0.006 4.666 4.660 0.000 0.000 0.470 627 W C -0.171 176.242 176.519 -0.176 0.000 0.786 627 W CA 0.161 57.504 57.345 -0.004 0.000 1.816 627 W CB -0.130 29.359 29.460 0.049 0.000 1.798 627 W HN 0.696 nan 8.180 nan 0.000 0.252 628 N N 2.674 121.204 118.700 -0.282 0.000 2.301 628 N HA -0.028 4.712 4.740 0.001 0.000 0.247 628 N C -0.510 174.875 175.510 -0.208 0.000 1.347 628 N CA -0.483 52.465 53.050 -0.171 0.000 0.844 628 N CB -1.306 37.180 38.487 -0.001 0.000 1.332 628 N HN 0.003 nan 8.380 nan 0.000 0.494 629 F N -0.008 119.812 119.950 -0.217 0.000 2.485 629 F HA 0.430 4.957 4.527 0.001 0.000 0.327 629 F C 1.565 177.341 175.800 -0.040 0.000 1.203 629 F CA -0.639 57.208 58.000 -0.255 0.000 1.295 629 F CB 0.476 39.089 39.000 -0.646 0.000 1.191 629 F HN -0.216 nan 8.300 nan 0.000 0.588 630 Q N 1.060 121.005 119.800 0.242 0.000 2.212 630 Q HA 0.337 4.678 4.340 0.001 0.000 0.199 630 Q C 0.200 176.370 176.000 0.283 0.000 0.950 630 Q CA 1.106 57.054 55.803 0.242 0.000 0.863 630 Q CB 0.084 28.902 28.738 0.134 0.000 0.944 630 Q HN 0.788 nan 8.270 nan 0.000 0.465 631 A N 0.998 123.834 122.820 0.027 0.000 2.549 631 A HA 0.600 4.920 4.320 0.001 0.000 0.297 631 A C -2.719 174.302 177.584 -0.938 0.000 1.061 631 A CA -1.487 50.251 52.037 -0.499 0.000 0.690 631 A CB 1.221 20.061 19.000 -0.266 0.000 1.287 631 A HN -0.156 nan 8.150 nan 0.000 0.402 632 P HA 0.248 nan 4.420 nan 0.000 0.266 632 P C 0.116 176.885 177.300 -0.885 0.000 1.195 632 P CA 0.515 62.535 63.100 -1.800 0.000 0.768 632 P CB 0.652 31.608 31.700 -1.240 0.000 0.838 633 T N -2.253 111.913 114.554 -0.646 0.000 2.930 633 T HA 0.229 4.580 4.350 0.001 0.000 0.290 633 T C 0.920 175.522 174.700 -0.163 0.000 1.052 633 T CA -0.678 61.271 62.100 -0.252 0.000 1.017 633 T CB 1.391 70.223 68.868 -0.061 0.000 1.137 633 T HN 0.400 nan 8.240 nan 0.000 0.511 634 D N 0.074 120.410 120.400 -0.107 0.000 2.149 634 D HA -0.220 4.421 4.640 0.001 0.000 0.198 634 D C 1.399 177.662 176.300 -0.062 0.000 0.990 634 D CA 1.538 55.496 54.000 -0.071 0.000 0.839 634 D CB 0.068 40.836 40.800 -0.054 0.000 0.948 634 D HN 0.815 nan 8.370 nan 0.000 0.460 635 E N -0.935 119.211 120.200 -0.089 0.000 2.077 635 E HA -0.224 4.127 4.350 0.001 0.000 0.193 635 E C 2.063 178.576 176.600 -0.145 0.000 0.989 635 E CA 1.129 57.447 56.400 -0.136 0.000 0.800 635 E CB -0.034 29.537 29.700 -0.214 0.000 0.746 635 E HN 0.511 nan 8.360 nan 0.000 0.452 636 H N -0.091 118.944 119.070 -0.058 0.000 2.326 636 H HA -0.042 4.515 4.556 0.001 0.000 0.301 636 H C 2.102 177.538 175.328 0.180 0.000 1.081 636 H CA 1.616 57.670 56.048 0.010 0.000 1.334 636 H CB -0.003 29.524 29.762 -0.391 0.000 1.385 636 H HN 0.167 nan 8.280 nan 0.000 0.504 637 I N -0.136 120.529 120.570 0.159 0.000 2.226 637 I HA -0.270 3.900 4.170 0.001 0.000 0.245 637 I C 2.177 178.379 176.117 0.141 0.000 1.100 637 I CA 1.186 62.617 61.300 0.219 0.000 1.374 637 I CB -0.193 37.877 38.000 0.117 0.000 1.057 637 I HN 0.171 nan 8.210 nan 0.000 0.413 638 S N -0.087 115.642 115.700 0.048 0.000 2.383 638 S HA -0.257 4.213 4.470 0.001 0.000 0.227 638 S C 1.942 176.545 174.600 0.006 0.000 1.026 638 S CA 1.306 59.494 58.200 -0.020 0.000 0.981 638 S CB -0.315 62.865 63.200 -0.032 0.000 0.818 638 S HN 0.490 nan 8.310 nan 0.000 0.472 639 Q N 0.576 120.423 119.800 0.077 0.000 2.050 639 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 639 Q C 2.223 178.297 176.000 0.123 0.000 0.980 639 Q CA 1.292 57.155 55.803 0.101 0.000 0.840 639 Q CB -0.265 28.565 28.738 0.154 0.000 0.898 639 Q HN 0.430 nan 8.270 nan 0.000 0.424 640 L N 1.078 122.439 121.223 0.231 0.000 2.042 640 L HA -0.234 4.107 4.340 0.001 0.000 0.210 640 L C 2.476 179.419 176.870 0.123 0.000 1.076 640 L CA 2.266 57.230 54.840 0.208 0.000 0.749 640 L CB -0.696 41.587 42.059 0.374 0.000 0.893 640 L HN 0.389 nan 8.230 nan 0.000 0.432 641 Q N -1.451 118.312 119.800 -0.061 0.000 2.124 641 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 641 Q C 1.899 177.785 176.000 -0.190 0.000 0.977 641 Q CA 2.273 57.822 55.803 -0.424 0.000 0.850 641 Q CB -0.104 28.133 28.738 -0.835 0.000 0.901 641 Q HN 0.578 nan 8.270 nan 0.000 0.429 642 T N 1.341 115.834 114.554 -0.101 0.000 2.708 642 T HA -0.119 4.232 4.350 0.001 0.000 0.266 642 T C 1.792 176.478 174.700 -0.023 0.000 1.037 642 T CA 1.283 63.351 62.100 -0.054 0.000 1.146 642 T CB -0.174 68.675 68.868 -0.031 0.000 0.865 642 T HN 0.247 nan 8.240 nan 0.000 0.435 643 L N 0.186 121.409 121.223 0.001 0.000 2.056 643 L HA 0.012 4.352 4.340 0.001 0.000 0.207 643 L C 2.486 179.361 176.870 0.008 0.000 1.078 643 L CA 1.055 55.899 54.840 0.007 0.000 0.749 643 L CB -0.447 41.620 42.059 0.013 0.000 0.901 643 L HN 0.233 nan 8.230 nan 0.000 0.433 644 L N -0.602 120.639 121.223 0.031 0.000 2.156 644 L HA -0.072 4.268 4.340 0.001 0.000 0.208 644 L C 2.556 179.441 176.870 0.025 0.000 1.095 644 L CA 0.976 55.843 54.840 0.045 0.000 0.770 644 L CB -0.748 41.395 42.059 0.139 0.000 0.914 644 L HN 0.305 nan 8.230 nan 0.000 0.439 645 G N -0.208 108.594 108.800 0.004 0.000 2.462 645 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 645 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 645 G C 1.238 176.133 174.900 -0.010 0.000 1.121 645 G CA 0.581 45.676 45.100 -0.010 0.000 0.758 645 G HN 0.349 nan 8.290 nan 0.000 0.559 646 N N -0.023 118.671 118.700 -0.010 0.000 2.521 646 N HA 0.019 4.760 4.740 0.001 0.000 0.188 646 N C 1.729 177.232 175.510 -0.011 0.000 1.146 646 N CA 0.550 53.594 53.050 -0.011 0.000 0.893 646 N CB 0.362 38.843 38.487 -0.010 0.000 0.975 646 N HN 0.329 nan 8.380 nan 0.000 0.451 647 Q N -0.854 118.939 119.800 -0.011 0.000 2.288 647 Q HA 0.353 4.694 4.340 0.001 0.000 0.256 647 Q C 0.003 175.990 176.000 -0.022 0.000 0.835 647 Q CA 0.131 55.923 55.803 -0.018 0.000 0.958 647 Q CB 0.935 29.659 28.738 -0.023 0.000 1.125 647 Q HN 0.145 nan 8.270 nan 0.000 0.513 648 A N 1.117 123.927 122.820 -0.017 0.000 2.365 648 A HA 0.549 4.870 4.320 0.001 0.000 0.318 648 A C -0.433 177.144 177.584 -0.013 0.000 1.091 648 A CA -0.562 51.461 52.037 -0.023 0.000 0.763 648 A CB 1.208 20.192 19.000 -0.027 0.000 1.248 648 A HN -0.038 nan 8.150 nan 0.000 0.442 649 K N 0.783 121.172 120.400 -0.017 0.000 2.469 649 K HA 0.073 4.393 4.320 0.001 0.000 0.274 649 K C 1.544 178.144 176.600 0.001 0.000 0.983 649 K CA 0.509 56.790 56.287 -0.010 0.000 0.974 649 K CB 0.786 33.277 32.500 -0.015 0.000 0.913 649 K HN 0.745 nan 8.250 nan 0.000 0.493 650 V N -0.110 119.808 119.914 0.007 0.000 2.594 650 V HA -0.261 3.860 4.120 0.001 0.000 0.253 650 V C 1.981 178.092 176.094 0.028 0.000 1.069 650 V CA 2.097 64.409 62.300 0.020 0.000 1.082 650 V CB -0.599 31.233 31.823 0.015 0.000 0.680 650 V HN 0.848 nan 8.190 nan 0.000 0.469 651 S N 0.825 116.534 115.700 0.015 0.000 2.383 651 S HA -0.131 4.340 4.470 0.001 0.000 0.227 651 S C 1.932 176.539 174.600 0.012 0.000 1.026 651 S CA 1.521 59.732 58.200 0.017 0.000 0.981 651 S CB -0.669 62.533 63.200 0.004 0.000 0.818 651 S HN 0.560 nan 8.310 nan 0.000 0.472 652 L N 1.251 122.469 121.223 -0.009 0.000 2.056 652 L HA 0.092 4.432 4.340 0.001 0.000 0.207 652 L C 2.483 179.347 176.870 -0.010 0.000 1.078 652 L CA 1.716 56.532 54.840 -0.040 0.000 0.749 652 L CB -0.828 41.186 42.059 -0.075 0.000 0.901 652 L HN 0.206 nan 8.230 nan 0.000 0.433 653 M N -0.882 118.744 119.600 0.043 0.000 2.108 653 M HA -0.196 4.284 4.480 0.001 0.000 0.261 653 M C 2.350 178.779 176.300 0.214 0.000 1.066 653 M CA 1.835 57.225 55.300 0.150 0.000 1.107 653 M CB -1.470 31.203 32.600 0.122 0.000 1.356 653 M HN 0.312 nan 8.290 nan 0.000 0.406 654 S N 0.286 116.075 115.700 0.148 0.000 2.400 654 S HA -0.183 4.288 4.470 0.001 0.000 0.232 654 S C 1.887 176.653 174.600 0.276 0.000 1.025 654 S CA 1.166 59.478 58.200 0.188 0.000 0.993 654 S CB -0.296 62.991 63.200 0.146 0.000 0.808 654 S HN 0.558 nan 8.310 nan 0.000 0.478 655 Q N 0.602 120.508 119.800 0.176 0.000 2.062 655 Q HA 0.134 4.475 4.340 0.001 0.000 0.196 655 Q C 2.212 178.343 176.000 0.218 0.000 0.967 655 Q CA 0.788 56.688 55.803 0.163 0.000 0.832 655 Q CB -0.320 28.438 28.738 0.033 0.000 0.899 655 Q HN 0.426 nan 8.270 nan 0.000 0.442 656 L N -0.507 120.731 121.223 0.025 0.000 2.042 656 L HA -0.166 4.174 4.340 0.001 0.000 0.210 656 L C 1.125 177.925 176.870 -0.116 0.000 1.076 656 L CA 1.215 55.907 54.840 -0.247 0.000 0.749 656 L CB -0.084 41.590 42.059 -0.642 0.000 0.893 656 L HN 0.225 nan 8.230 nan 0.000 0.432 657 F N -2.886 117.248 119.950 0.307 0.000 2.668 657 F HA 0.218 4.746 4.527 0.001 0.000 0.301 657 F C 1.183 177.134 175.800 0.252 0.000 1.106 657 F CA -0.633 57.545 58.000 0.297 0.000 1.289 657 F CB -0.400 38.710 39.000 0.182 0.000 1.006 657 F HN -0.013 nan 8.300 nan 0.000 0.535 658 H N 2.382 121.640 119.070 0.313 0.000 2.895 658 H HA 0.009 4.566 4.556 0.001 0.000 0.371 658 H C 1.427 176.880 175.328 0.208 0.000 1.219 658 H CA 0.553 56.718 56.048 0.196 0.000 1.431 658 H CB 1.168 30.980 29.762 0.083 0.000 1.414 658 H HN 0.088 nan 8.280 nan 0.000 0.617 659 K N 1.349 121.899 120.400 0.249 0.000 2.217 659 K HA -0.093 4.228 4.320 0.001 0.000 0.202 659 K C 0.279 176.884 176.600 0.009 0.000 1.051 659 K CA 0.783 57.166 56.287 0.160 0.000 0.952 659 K CB -0.109 32.468 32.500 0.129 0.000 0.736 659 K HN 0.342 nan 8.250 nan 0.000 0.453 660 D N 1.530 121.898 120.400 -0.054 0.000 2.441 660 D HA 0.035 4.675 4.640 0.001 0.000 0.221 660 D C 0.879 176.911 176.300 -0.447 0.000 1.156 660 D CA -0.857 53.037 54.000 -0.176 0.000 0.896 660 D CB 0.049 40.731 40.800 -0.196 0.000 1.028 660 D HN 0.122 nan 8.370 nan 0.000 0.509 661 F N 3.367 123.132 119.950 -0.308 0.000 2.244 661 F HA -0.269 4.259 4.527 0.001 0.000 0.301 661 F C 1.626 177.335 175.800 -0.151 0.000 1.050 661 F CA 1.087 58.939 58.000 -0.247 0.000 1.345 661 F CB -0.305 38.675 39.000 -0.033 0.000 1.070 661 F HN 0.203 nan 8.300 nan 0.000 0.519 662 K N -0.266 119.534 120.400 -0.999 0.000 2.211 662 K HA -0.116 4.204 4.320 0.001 0.000 0.203 662 K C 2.076 178.446 176.600 -0.384 0.000 1.050 662 K CA 1.247 57.030 56.287 -0.841 0.000 0.945 662 K CB -0.146 31.894 32.500 -0.766 0.000 0.732 662 K HN 0.359 nan 8.250 nan 0.000 0.451 663 Q N -1.657 117.947 119.800 -0.327 0.000 2.431 663 Q HA 0.092 4.432 4.340 0.001 0.000 0.244 663 Q C 1.626 177.628 176.000 0.004 0.000 0.880 663 Q CA 0.870 56.516 55.803 -0.262 0.000 0.954 663 Q CB 0.226 28.676 28.738 -0.480 0.000 1.105 663 Q HN 0.562 nan 8.270 nan 0.000 0.558 664 H N 0.284 119.383 119.070 0.048 0.000 2.352 664 H HA -0.067 4.490 4.556 0.001 0.000 0.299 664 H C 2.076 177.495 175.328 0.152 0.000 1.097 664 H CA 1.027 57.203 56.048 0.214 0.000 1.311 664 H CB 0.226 30.198 29.762 0.351 0.000 1.377 664 H HN 0.079 nan 8.280 nan 0.000 0.504 665 L N 0.337 121.684 121.223 0.206 0.000 2.131 665 L HA -0.171 4.170 4.340 0.001 0.000 0.210 665 L C 2.846 179.752 176.870 0.060 0.000 1.092 665 L CA 0.707 55.627 54.840 0.135 0.000 0.759 665 L CB -0.394 41.719 42.059 0.091 0.000 0.903 665 L HN 0.347 nan 8.230 nan 0.000 0.435 666 A N -0.001 122.826 122.820 0.012 0.000 1.897 666 A HA -0.060 4.260 4.320 0.001 0.000 0.215 666 A C 2.560 180.126 177.584 -0.030 0.000 1.181 666 A CA 1.434 53.458 52.037 -0.021 0.000 0.620 666 A CB -0.579 18.390 19.000 -0.053 0.000 0.821 666 A HN 0.363 nan 8.150 nan 0.000 0.443 667 A N -0.112 122.687 122.820 -0.036 0.000 1.877 667 A HA -0.054 4.266 4.320 0.001 0.000 0.216 667 A C 2.154 179.654 177.584 -0.140 0.000 1.186 667 A CA 1.513 53.472 52.037 -0.129 0.000 0.620 667 A CB -0.684 18.173 19.000 -0.238 0.000 0.822 667 A HN 0.450 nan 8.150 nan 0.000 0.443 668 L N -0.518 120.670 121.223 -0.059 0.000 2.042 668 L HA -0.253 4.088 4.340 0.001 0.000 0.210 668 L C 2.375 179.239 176.870 -0.010 0.000 1.076 668 L CA 1.994 56.827 54.840 -0.011 0.000 0.749 668 L CB -0.544 41.584 42.059 0.116 0.000 0.893 668 L HN 0.580 nan 8.230 nan 0.000 0.432 669 D N -0.874 119.526 120.400 -0.001 0.000 2.097 669 D HA -0.177 4.463 4.640 0.001 0.000 0.195 669 D C 2.195 178.480 176.300 -0.025 0.000 0.989 669 D CA 1.489 55.486 54.000 -0.005 0.000 0.827 669 D CB 0.153 40.953 40.800 -0.001 0.000 0.966 669 D HN 0.121 nan 8.370 nan 0.000 0.456 670 S N -0.512 115.162 115.700 -0.043 0.000 2.370 670 S HA -0.111 4.360 4.470 0.001 0.000 0.226 670 S C 2.008 176.570 174.600 -0.063 0.000 1.033 670 S CA 0.703 58.871 58.200 -0.053 0.000 1.011 670 S CB -0.275 62.884 63.200 -0.068 0.000 0.852 670 S HN 0.303 nan 8.310 nan 0.000 0.457 671 L N 0.674 121.846 121.223 -0.084 0.000 2.072 671 L HA -0.027 4.314 4.340 0.001 0.000 0.205 671 L C 2.344 179.181 176.870 -0.055 0.000 1.079 671 L CA 0.716 55.500 54.840 -0.093 0.000 0.752 671 L CB -0.562 41.409 42.059 -0.145 0.000 0.906 671 L HN 0.176 nan 8.230 nan 0.000 0.436 672 V N 0.070 119.964 119.914 -0.034 0.000 2.407 672 V HA -0.286 3.834 4.120 0.001 0.000 0.248 672 V C 2.569 178.655 176.094 -0.015 0.000 1.055 672 V CA 1.739 64.031 62.300 -0.013 0.000 1.049 672 V CB -0.603 31.225 31.823 0.007 0.000 0.662 672 V HN 0.417 nan 8.190 nan 0.000 0.455 673 R N -0.442 120.047 120.500 -0.019 0.000 2.148 673 R HA -0.047 4.294 4.340 0.001 0.000 0.227 673 R C 2.172 178.460 176.300 -0.021 0.000 1.103 673 R CA 1.029 57.119 56.100 -0.017 0.000 0.983 673 R CB -0.342 29.948 30.300 -0.018 0.000 0.874 673 R HN 0.442 nan 8.270 nan 0.000 0.451 674 L N 0.180 121.385 121.223 -0.029 0.000 2.191 674 L HA -0.131 4.210 4.340 0.001 0.000 0.212 674 L C 2.594 179.449 176.870 -0.025 0.000 1.103 674 L CA 0.887 55.709 54.840 -0.031 0.000 0.769 674 L CB -0.667 41.367 42.059 -0.042 0.000 0.908 674 L HN 0.235 nan 8.230 nan 0.000 0.438 675 A N 0.129 122.936 122.820 -0.022 0.000 2.042 675 A HA -0.254 4.067 4.320 0.001 0.000 0.222 675 A C 1.892 179.469 177.584 -0.012 0.000 1.167 675 A CA 2.204 54.232 52.037 -0.016 0.000 0.649 675 A CB -0.373 18.621 19.000 -0.010 0.000 0.809 675 A HN 0.446 nan 8.150 nan 0.000 0.457 676 D N -1.545 118.848 120.400 -0.011 0.000 2.259 676 D HA -0.051 4.590 4.640 0.001 0.000 0.216 676 D C 2.180 178.473 176.300 -0.011 0.000 0.961 676 D CA 1.919 55.914 54.000 -0.009 0.000 0.878 676 D CB -0.420 40.375 40.800 -0.007 0.000 1.009 676 D HN 0.636 nan 8.370 nan 0.000 0.490 677 T N -2.690 111.856 114.554 -0.014 0.000 3.040 677 T HA 0.099 4.449 4.350 0.001 0.000 0.252 677 T C 1.166 175.856 174.700 -0.017 0.000 1.064 677 T CA 0.102 62.193 62.100 -0.014 0.000 1.110 677 T CB 0.420 69.278 68.868 -0.016 0.000 0.921 677 T HN -0.064 nan 8.240 nan 0.000 0.480 678 S N 2.143 117.831 115.700 -0.020 0.000 2.606 678 S HA 0.358 4.829 4.470 0.001 0.000 0.156 678 S C -2.189 172.397 174.600 -0.024 0.000 1.308 678 S CA -0.975 57.212 58.200 -0.022 0.000 1.228 678 S CB 1.068 64.253 63.200 -0.025 0.000 1.568 678 S HN 0.136 nan 8.310 nan 0.000 0.397 679 P HA -0.137 nan 4.420 nan 0.000 0.218 679 P C 1.183 178.468 177.300 -0.025 0.000 1.148 679 P CA 0.853 63.940 63.100 -0.022 0.000 0.822 679 P CB 0.068 31.758 31.700 -0.016 0.000 0.784 680 R N -0.244 120.243 120.500 -0.022 0.000 2.193 680 R HA -0.016 4.325 4.340 0.001 0.000 0.229 680 R C 2.572 178.855 176.300 -0.028 0.000 1.110 680 R CA 1.183 57.270 56.100 -0.023 0.000 0.988 680 R CB -0.543 29.745 30.300 -0.019 0.000 0.871 680 R HN 0.219 nan 8.270 nan 0.000 0.458 681 S N 1.077 116.758 115.700 -0.031 0.000 2.356 681 S HA -0.072 4.399 4.470 0.001 0.000 0.223 681 S C 1.905 176.477 174.600 -0.047 0.000 1.032 681 S CA 0.997 59.174 58.200 -0.039 0.000 1.005 681 S CB -0.123 63.053 63.200 -0.040 0.000 0.867 681 S HN 0.219 nan 8.310 nan 0.000 0.449 682 L N 0.957 122.151 121.223 -0.048 0.000 2.046 682 L HA -0.102 4.238 4.340 0.001 0.000 0.208 682 L C 2.335 179.171 176.870 -0.055 0.000 1.077 682 L CA 1.065 55.871 54.840 -0.057 0.000 0.747 682 L CB -0.659 41.369 42.059 -0.051 0.000 0.896 682 L HN 0.269 nan 8.230 nan 0.000 0.432 683 L N -0.772 120.425 121.223 -0.043 0.000 2.017 683 L HA -0.207 4.133 4.340 0.001 0.000 0.208 683 L C 2.757 179.602 176.870 -0.041 0.000 1.073 683 L CA 1.223 56.039 54.840 -0.040 0.000 0.745 683 L CB -0.418 41.624 42.059 -0.029 0.000 0.894 683 L HN 0.185 nan 8.230 nan 0.000 0.432 684 S N -0.215 115.463 115.700 -0.037 0.000 2.400 684 S HA -0.113 4.358 4.470 0.001 0.000 0.232 684 S C 1.291 175.866 174.600 -0.041 0.000 1.025 684 S CA 1.119 59.298 58.200 -0.034 0.000 0.993 684 S CB -0.182 63.000 63.200 -0.031 0.000 0.808 684 S HN 0.458 nan 8.310 nan 0.000 0.478 685 N N 0.508 119.177 118.700 -0.052 0.000 2.235 685 N HA 0.136 4.877 4.740 0.001 0.000 0.231 685 N C 1.261 176.724 175.510 -0.078 0.000 1.177 685 N CA 0.414 53.427 53.050 -0.061 0.000 0.874 685 N CB 0.605 39.054 38.487 -0.063 0.000 1.097 685 N HN 0.431 nan 8.380 nan 0.000 0.518 686 S N 1.554 117.207 115.700 -0.079 0.000 2.370 686 S HA -0.210 4.260 4.470 0.001 0.000 0.226 686 S C 1.608 176.132 174.600 -0.127 0.000 1.033 686 S CA 1.482 59.620 58.200 -0.104 0.000 1.011 686 S CB -0.335 62.810 63.200 -0.093 0.000 0.852 686 S HN 0.373 nan 8.310 nan 0.000 0.457 687 D N 2.240 122.577 120.400 -0.105 0.000 2.144 687 D HA -0.144 4.496 4.640 0.001 0.000 0.199 687 D C 2.070 178.273 176.300 -0.161 0.000 0.984 687 D CA 1.157 55.085 54.000 -0.119 0.000 0.834 687 D CB -0.609 40.141 40.800 -0.084 0.000 0.955 687 D HN 0.523 nan 8.370 nan 0.000 0.465 688 L N -0.223 120.921 121.223 -0.130 0.000 2.131 688 L HA 0.025 4.365 4.340 0.001 0.000 0.206 688 L C 2.839 179.656 176.870 -0.087 0.000 1.087 688 L CA 0.304 55.069 54.840 -0.126 0.000 0.767 688 L CB -0.282 41.735 42.059 -0.069 0.000 0.917 688 L HN -0.031 nan 8.230 nan 0.000 0.441 689 L N -0.385 120.783 121.223 -0.090 0.000 2.056 689 L HA -0.185 4.156 4.340 0.001 0.000 0.207 689 L C 2.476 179.324 176.870 -0.037 0.000 1.078 689 L CA 1.097 55.901 54.840 -0.060 0.000 0.749 689 L CB -0.392 41.606 42.059 -0.102 0.000 0.901 689 L HN 0.253 nan 8.230 nan 0.000 0.433 690 L N -0.382 120.743 121.223 -0.162 0.000 2.093 690 L HA -0.203 4.138 4.340 0.001 0.000 0.208 690 L C 2.603 179.432 176.870 -0.069 0.000 1.085 690 L CA 1.268 55.951 54.840 -0.262 0.000 0.755 690 L CB -0.445 41.268 42.059 -0.576 0.000 0.904 690 L HN 0.207 nan 8.230 nan 0.000 0.435 691 K N -0.836 119.465 120.400 -0.164 0.000 2.026 691 K HA -0.246 4.074 4.320 0.001 0.000 0.208 691 K C 1.925 178.541 176.600 0.027 0.000 1.048 691 K CA 1.891 57.995 56.287 -0.305 0.000 0.929 691 K CB -0.353 31.555 32.500 -0.987 0.000 0.713 691 K HN 0.272 nan 8.250 nan 0.000 0.439 692 W N 1.346 122.566 121.300 -0.134 0.000 2.338 692 W HA -0.300 4.361 4.660 0.001 0.000 0.304 692 W C 1.973 178.404 176.519 -0.147 0.000 1.212 692 W CA 1.315 58.597 57.345 -0.104 0.000 1.264 692 W CB -0.405 28.947 29.460 -0.181 0.000 1.142 692 W HN 0.063 nan 8.180 nan 0.000 0.512 693 C N 0.165 119.466 119.300 0.003 0.000 2.413 693 C HA -0.238 4.223 4.460 0.001 0.000 0.277 693 C C 2.908 177.427 174.990 -0.785 0.000 1.265 693 C CA 2.112 60.941 59.018 -0.316 0.000 1.752 693 C CB -1.750 25.936 27.740 -0.090 0.000 1.998 693 C HN 0.598 nan 8.230 nan 0.000 0.489 694 T N -0.147 114.156 114.554 -0.417 0.000 2.833 694 T HA -0.105 4.246 4.350 0.001 0.000 0.269 694 T C 1.590 176.240 174.700 -0.083 0.000 1.054 694 T CA 1.261 63.163 62.100 -0.330 0.000 1.135 694 T CB -0.559 68.415 68.868 0.177 0.000 0.869 694 T HN 0.529 nan 8.240 nan 0.000 0.466 695 L N 0.126 121.282 121.223 -0.112 0.000 2.046 695 L HA -0.033 4.307 4.340 0.001 0.000 0.208 695 L C 3.231 180.001 176.870 -0.166 0.000 1.077 695 L CA 1.123 55.887 54.840 -0.126 0.000 0.747 695 L CB -0.532 41.356 42.059 -0.285 0.000 0.896 695 L HN 0.153 nan 8.230 nan 0.000 0.432 696 R N -0.200 120.037 120.500 -0.439 0.000 2.193 696 R HA -0.105 4.236 4.340 0.001 0.000 0.229 696 R C 1.964 178.284 176.300 0.034 0.000 1.110 696 R CA 0.970 56.894 56.100 -0.292 0.000 0.988 696 R CB -0.755 29.282 30.300 -0.438 0.000 0.871 696 R HN 0.279 nan 8.270 nan 0.000 0.458 697 F N -0.474 119.477 119.950 0.001 0.000 2.546 697 F HA -0.023 4.504 4.527 0.001 0.000 0.298 697 F C 1.647 177.310 175.800 -0.228 0.000 1.120 697 F CA 0.021 57.965 58.000 -0.093 0.000 1.456 697 F CB -0.687 38.242 39.000 -0.119 0.000 1.088 697 F HN -0.100 nan 8.300 nan 0.000 0.572 698 F N -0.171 119.857 119.950 0.129 0.000 2.714 698 F HA 0.116 4.644 4.527 0.001 0.000 0.294 698 F C 1.050 176.868 175.800 0.030 0.000 1.120 698 F CA -0.129 57.911 58.000 0.067 0.000 1.398 698 F CB -0.203 38.804 39.000 0.011 0.000 1.120 698 F HN -0.167 nan 8.300 nan 0.000 0.589 699 E N 0.121 120.413 120.200 0.154 0.000 2.319 699 E HA 0.247 4.597 4.350 0.001 0.000 0.268 699 E C 0.156 176.785 176.600 0.048 0.000 1.050 699 E CA -0.334 56.119 56.400 0.089 0.000 0.878 699 E CB 0.859 30.606 29.700 0.079 0.000 1.066 699 E HN -0.036 nan 8.360 nan 0.000 0.406 700 T N 0.697 115.262 114.554 0.018 0.000 2.770 700 T HA 0.469 4.819 4.350 0.001 0.000 0.297 700 T C -0.523 174.147 174.700 -0.049 0.000 0.997 700 T CA -0.949 61.142 62.100 -0.013 0.000 0.949 700 T CB 0.286 69.143 68.868 -0.020 0.000 0.941 700 T HN 0.392 nan 8.240 nan 0.000 0.457 701 N N 4.250 122.916 118.700 -0.056 0.000 3.321 701 N HA 0.232 4.972 4.740 0.001 0.000 0.217 701 N C -2.413 173.059 175.510 -0.063 0.000 1.405 701 N CA -1.510 51.466 53.050 -0.124 0.000 0.799 701 N CB 1.495 39.878 38.487 -0.173 0.000 1.619 701 N HN 0.273 nan 8.380 nan 0.000 0.648 702 P HA -0.067 nan 4.420 nan 0.000 0.218 702 P C 1.111 178.416 177.300 0.008 0.000 1.148 702 P CA 1.187 64.274 63.100 -0.021 0.000 0.822 702 P CB 0.265 31.947 31.700 -0.030 0.000 0.784 703 A N 0.691 123.510 122.820 -0.002 0.000 1.873 703 A HA -0.030 4.290 4.320 0.001 0.000 0.215 703 A C 2.504 180.157 177.584 0.115 0.000 1.186 703 A CA 2.163 54.235 52.037 0.058 0.000 0.616 703 A CB -1.527 17.521 19.000 0.081 0.000 0.823 703 A HN 0.219 nan 8.150 nan 0.000 0.442 704 A N -0.542 122.361 122.820 0.138 0.000 1.902 704 A HA -0.064 4.257 4.320 0.001 0.000 0.217 704 A C 2.145 179.826 177.584 0.160 0.000 1.181 704 A CA 1.779 53.936 52.037 0.199 0.000 0.623 704 A CB -0.674 18.471 19.000 0.242 0.000 0.818 704 A HN 0.649 nan 8.150 nan 0.000 0.443 705 L N -0.014 121.281 121.223 0.121 0.000 2.012 705 L HA -0.158 4.182 4.340 0.001 0.000 0.210 705 L C 2.260 179.210 176.870 0.133 0.000 1.073 705 L CA 1.866 56.788 54.840 0.136 0.000 0.748 705 L CB -0.489 41.625 42.059 0.091 0.000 0.891 705 L HN 0.443 nan 8.230 nan 0.000 0.431 706 I N -0.466 120.162 120.570 0.096 0.000 2.145 706 I HA -0.359 3.811 4.170 0.001 0.000 0.244 706 I C 2.314 178.497 176.117 0.110 0.000 1.075 706 I CA 1.403 62.756 61.300 0.087 0.000 1.332 706 I CB -0.454 37.585 38.000 0.066 0.000 1.033 706 I HN 0.226 nan 8.210 nan 0.000 0.410 707 K N 0.138 120.615 120.400 0.128 0.000 2.167 707 K HA 0.010 4.331 4.320 0.001 0.000 0.203 707 K C 2.137 178.837 176.600 0.166 0.000 1.052 707 K CA 0.869 57.237 56.287 0.134 0.000 0.956 707 K CB -0.470 32.116 32.500 0.143 0.000 0.735 707 K HN 0.217 nan 8.250 nan 0.000 0.451 708 V N 2.015 122.052 119.914 0.205 0.000 2.295 708 V HA -0.221 3.899 4.120 0.001 0.000 0.246 708 V C 2.376 178.624 176.094 0.256 0.000 1.049 708 V CA 1.520 63.967 62.300 0.246 0.000 1.024 708 V CB -0.459 31.512 31.823 0.247 0.000 0.648 708 V HN 0.187 nan 8.190 nan 0.000 0.447 709 L N -0.197 121.172 121.223 0.245 0.000 2.141 709 L HA -0.162 4.178 4.340 0.001 0.000 0.209 709 L C 2.554 179.521 176.870 0.162 0.000 1.094 709 L CA 1.700 56.677 54.840 0.228 0.000 0.763 709 L CB -0.555 41.600 42.059 0.160 0.000 0.908 709 L HN 0.456 nan 8.230 nan 0.000 0.437 710 E N 0.703 120.979 120.200 0.128 0.000 2.072 710 E HA -0.264 4.087 4.350 0.001 0.000 0.191 710 E C 2.240 178.891 176.600 0.085 0.000 0.985 710 E CA 1.053 57.508 56.400 0.092 0.000 0.801 710 E CB 0.012 29.758 29.700 0.077 0.000 0.750 710 E HN 0.288 nan 8.360 nan 0.000 0.452 711 L N 0.939 122.222 121.223 0.099 0.000 2.046 711 L HA -0.178 4.163 4.340 0.001 0.000 0.208 711 L C 2.335 179.239 176.870 0.058 0.000 1.077 711 L CA 1.679 56.561 54.840 0.070 0.000 0.747 711 L CB -0.751 41.355 42.059 0.079 0.000 0.896 711 L HN 0.329 nan 8.230 nan 0.000 0.432 712 C N -0.521 118.845 119.300 0.110 0.000 2.413 712 C HA -0.166 4.295 4.460 0.001 0.000 0.276 712 C C 2.767 177.803 174.990 0.077 0.000 1.248 712 C CA 1.103 60.176 59.018 0.092 0.000 1.742 712 C CB -0.864 27.069 27.740 0.323 0.000 2.017 712 C HN 0.579 nan 8.230 nan 0.000 0.481 713 K N 1.149 121.611 120.400 0.103 0.000 2.032 713 K HA -0.125 4.196 4.320 0.001 0.000 0.209 713 K C 1.780 178.406 176.600 0.044 0.000 1.048 713 K CA 1.663 57.997 56.287 0.078 0.000 0.927 713 K CB -0.630 31.914 32.500 0.074 0.000 0.712 713 K HN 0.279 nan 8.250 nan 0.000 0.441 714 V N 0.822 120.755 119.914 0.032 0.000 2.343 714 V HA -0.229 3.892 4.120 0.001 0.000 0.247 714 V C 2.248 178.340 176.094 -0.003 0.000 1.051 714 V CA 1.961 64.269 62.300 0.014 0.000 1.036 714 V CB -0.332 31.497 31.823 0.010 0.000 0.654 714 V HN 0.324 nan 8.190 nan 0.000 0.451 715 I N 0.416 120.974 120.570 -0.020 0.000 2.179 715 I HA -0.205 3.965 4.170 0.001 0.000 0.242 715 I C 2.442 178.536 176.117 -0.039 0.000 1.088 715 I CA 1.924 63.194 61.300 -0.049 0.000 1.357 715 I CB -0.438 37.501 38.000 -0.102 0.000 1.051 715 I HN 0.368 nan 8.210 nan 0.000 0.409 716 V N -1.798 118.103 119.914 -0.022 0.000 2.515 716 V HA -0.188 3.933 4.120 0.001 0.000 0.250 716 V C 2.045 178.152 176.094 0.022 0.000 1.058 716 V CA 1.468 63.773 62.300 0.009 0.000 1.064 716 V CB -0.857 31.002 31.823 0.060 0.000 0.675 716 V HN 0.400 nan 8.190 nan 0.000 0.461 717 E N 0.589 120.803 120.200 0.023 0.000 2.077 717 E HA -0.133 4.218 4.350 0.001 0.000 0.193 717 E C 2.214 178.820 176.600 0.010 0.000 0.989 717 E CA 1.802 58.215 56.400 0.021 0.000 0.800 717 E CB -0.283 29.430 29.700 0.022 0.000 0.746 717 E HN 0.614 nan 8.360 nan 0.000 0.452 718 L N 0.531 121.754 121.223 0.001 0.000 2.056 718 L HA -0.180 4.161 4.340 0.001 0.000 0.207 718 L C 2.362 179.229 176.870 -0.006 0.000 1.078 718 L CA 0.813 55.649 54.840 -0.005 0.000 0.749 718 L CB -0.260 41.791 42.059 -0.014 0.000 0.901 718 L HN 0.177 nan 8.230 nan 0.000 0.433 719 I N -0.602 119.963 120.570 -0.008 0.000 2.163 719 I HA -0.334 3.836 4.170 0.001 0.000 0.243 719 I C 2.861 178.981 176.117 0.004 0.000 1.085 719 I CA 1.304 62.601 61.300 -0.006 0.000 1.347 719 I CB -0.379 37.616 38.000 -0.008 0.000 1.044 719 I HN 0.256 nan 8.210 nan 0.000 0.408 720 R N 1.096 121.603 120.500 0.012 0.000 2.070 720 R HA -0.210 4.131 4.340 0.001 0.000 0.233 720 R C 1.892 178.199 176.300 0.011 0.000 1.137 720 R CA 2.276 58.386 56.100 0.017 0.000 0.945 720 R CB -0.315 30.001 30.300 0.026 0.000 0.845 720 R HN 0.289 nan 8.270 nan 0.000 0.430 721 D N -0.165 120.241 120.400 0.010 0.000 2.182 721 D HA -0.128 4.512 4.640 0.001 0.000 0.201 721 D C 1.687 177.989 176.300 0.003 0.000 0.986 721 D CA 1.991 55.995 54.000 0.007 0.000 0.847 721 D CB -0.245 40.558 40.800 0.006 0.000 0.942 721 D HN 0.502 nan 8.370 nan 0.000 0.467 722 T N -2.287 112.268 114.554 0.001 0.000 3.107 722 T HA 0.088 4.438 4.350 0.001 0.000 0.249 722 T C 0.504 175.203 174.700 -0.001 0.000 1.096 722 T CA -0.110 61.989 62.100 -0.002 0.000 1.012 722 T CB -0.114 68.751 68.868 -0.005 0.000 0.977 722 T HN 0.156 nan 8.240 nan 0.000 0.527 723 E N 0.975 121.176 120.200 0.001 0.000 2.440 723 E HA -0.146 4.204 4.350 0.001 0.000 0.246 723 E C -0.801 175.798 176.600 -0.001 0.000 1.165 723 E CA 0.392 56.792 56.400 0.000 0.000 0.726 723 E CB -2.231 27.469 29.700 -0.001 0.000 1.271 723 E HN 0.515 nan 8.360 nan 0.000 0.397 724 T N 2.080 116.633 114.554 -0.002 0.000 2.834 724 T HA 0.262 4.612 4.350 0.001 0.000 0.298 724 T C -1.929 172.770 174.700 -0.001 0.000 0.966 724 T CA -1.009 61.089 62.100 -0.004 0.000 1.141 724 T CB 0.692 69.555 68.868 -0.008 0.000 0.905 724 T HN 0.014 nan 8.240 nan 0.000 0.535 725 P HA 0.255 nan 4.420 nan 0.000 0.271 725 P C -0.558 176.745 177.300 0.004 0.000 1.216 725 P CA -0.225 62.876 63.100 0.002 0.000 0.776 725 P CB 0.455 32.155 31.700 0.001 0.000 0.881 726 M N 1.873 121.480 119.600 0.011 0.000 2.101 726 M HA 0.206 4.686 4.480 0.001 0.000 0.340 726 M C 0.510 176.823 176.300 0.022 0.000 1.057 726 M CA -0.443 54.867 55.300 0.018 0.000 0.984 726 M CB 1.254 33.873 32.600 0.031 0.000 1.560 726 M HN 0.404 nan 8.290 nan 0.000 0.435 727 S N 1.845 117.557 115.700 0.021 0.000 2.589 727 S HA 0.028 4.498 4.470 0.001 0.000 0.265 727 S C 0.817 175.438 174.600 0.035 0.000 1.342 727 S CA -0.401 57.813 58.200 0.024 0.000 1.005 727 S CB 1.049 64.263 63.200 0.022 0.000 0.909 727 S HN 0.857 nan 8.310 nan 0.000 0.555 728 Q N 0.373 120.193 119.800 0.034 0.000 2.135 728 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 728 Q C 1.587 177.621 176.000 0.056 0.000 0.981 728 Q CA 1.972 57.800 55.803 0.040 0.000 0.856 728 Q CB -0.231 28.526 28.738 0.032 0.000 0.902 728 Q HN 0.865 nan 8.270 nan 0.000 0.425 729 E N 0.634 120.868 120.200 0.055 0.000 2.051 729 E HA -0.193 4.158 4.350 0.001 0.000 0.192 729 E C 1.792 178.441 176.600 0.082 0.000 0.991 729 E CA 1.686 58.128 56.400 0.071 0.000 0.799 729 E CB -0.022 29.715 29.700 0.061 0.000 0.748 729 E HN 0.464 nan 8.360 nan 0.000 0.449 730 E N 0.039 120.276 120.200 0.062 0.000 2.077 730 E HA -0.146 4.204 4.350 0.001 0.000 0.193 730 E C 2.136 178.810 176.600 0.122 0.000 0.989 730 E CA 1.236 57.674 56.400 0.064 0.000 0.800 730 E CB -0.054 29.665 29.700 0.032 0.000 0.746 730 E HN 0.055 nan 8.360 nan 0.000 0.452 731 V N 0.867 120.849 119.914 0.114 0.000 2.287 731 V HA -0.271 3.850 4.120 0.001 0.000 0.248 731 V C 2.320 178.507 176.094 0.155 0.000 1.053 731 V CA 1.948 64.334 62.300 0.143 0.000 1.027 731 V CB -0.473 31.407 31.823 0.095 0.000 0.646 731 V HN 0.196 nan 8.190 nan 0.000 0.447 732 S N -0.471 115.302 115.700 0.121 0.000 2.402 732 S HA -0.060 4.410 4.470 0.001 0.000 0.229 732 S C 2.118 176.820 174.600 0.169 0.000 1.021 732 S CA 1.175 59.436 58.200 0.102 0.000 0.974 732 S CB -0.321 62.929 63.200 0.083 0.000 0.800 732 S HN 0.637 nan 8.310 nan 0.000 0.484 733 A N -0.313 122.651 122.820 0.240 0.000 2.015 733 A HA 0.041 4.361 4.320 0.001 0.000 0.219 733 A C 1.739 179.653 177.584 0.549 0.000 1.163 733 A CA 1.047 53.319 52.037 0.392 0.000 0.646 733 A CB -0.370 18.750 19.000 0.200 0.000 0.806 733 A HN 0.561 nan 8.150 nan 0.000 0.448 734 F N -0.791 119.313 119.950 0.257 0.000 2.480 734 F HA 0.121 4.648 4.527 0.001 0.000 0.280 734 F C 2.086 178.066 175.800 0.300 0.000 1.002 734 F CA 0.875 59.055 58.000 0.299 0.000 1.325 734 F CB -0.229 38.877 39.000 0.177 0.000 1.134 734 F HN -0.048 nan 8.300 nan 0.000 0.646 735 V N 2.256 122.182 119.914 0.020 0.000 2.287 735 V HA -0.216 3.904 4.120 0.001 0.000 0.248 735 V C -0.556 175.411 176.094 -0.212 0.000 1.053 735 V CA 2.466 64.672 62.300 -0.157 0.000 1.027 735 V CB -1.988 29.834 31.823 -0.001 0.000 0.646 735 V HN 0.197 nan 8.190 nan 0.000 0.447 736 P HA -0.148 nan 4.420 nan 0.000 0.218 736 P C 1.183 178.219 177.300 -0.440 0.000 1.148 736 P CA 1.562 64.444 63.100 -0.363 0.000 0.822 736 P CB -0.101 31.312 31.700 -0.478 0.000 0.784 737 Y N -1.588 118.686 120.300 -0.044 0.000 2.314 737 Y HA 0.017 4.568 4.550 0.001 0.000 0.294 737 Y C 2.186 178.024 175.900 -0.104 0.000 1.119 737 Y CA 0.281 58.408 58.100 0.045 0.000 1.179 737 Y CB -1.270 37.379 38.460 0.314 0.000 1.025 737 Y HN -0.153 nan 8.280 nan 0.000 0.541 738 L N 0.066 121.182 121.223 -0.178 0.000 2.083 738 L HA -0.177 4.164 4.340 0.001 0.000 0.209 738 L C 1.804 178.425 176.870 -0.415 0.000 1.083 738 L CA 1.652 56.198 54.840 -0.489 0.000 0.752 738 L CB -0.620 41.045 42.059 -0.657 0.000 0.899 738 L HN 0.215 nan 8.230 nan 0.000 0.433 739 L N -1.200 119.846 121.223 -0.294 0.000 2.265 739 L HA -0.204 4.136 4.340 0.001 0.000 0.215 739 L C 2.409 179.136 176.870 -0.238 0.000 1.117 739 L CA 0.742 55.438 54.840 -0.240 0.000 0.782 739 L CB -0.561 41.382 42.059 -0.193 0.000 0.914 739 L HN 0.340 nan 8.230 nan 0.000 0.441 740 L N -0.335 120.739 121.223 -0.249 0.000 2.127 740 L HA -0.211 4.130 4.340 0.001 0.000 0.211 740 L C 2.409 179.115 176.870 -0.274 0.000 1.089 740 L CA 1.120 55.818 54.840 -0.237 0.000 0.757 740 L CB -0.500 41.416 42.059 -0.238 0.000 0.899 740 L HN 0.226 nan 8.230 nan 0.000 0.434 741 K N -0.288 119.883 120.400 -0.381 0.000 2.418 741 K HA -0.010 4.311 4.320 0.001 0.000 0.195 741 K C 2.052 178.493 176.600 -0.264 0.000 1.035 741 K CA 1.242 57.301 56.287 -0.380 0.000 1.003 741 K CB -0.376 31.753 32.500 -0.618 0.000 0.793 741 K HN 0.443 nan 8.250 nan 0.000 0.494 742 T N -1.925 112.487 114.554 -0.236 0.000 2.977 742 T HA -0.081 4.270 4.350 0.001 0.000 0.271 742 T C 1.703 176.315 174.700 -0.148 0.000 1.105 742 T CA 1.285 63.279 62.100 -0.177 0.000 1.116 742 T CB -0.235 68.534 68.868 -0.166 0.000 0.878 742 T HN 0.188 nan 8.240 nan 0.000 0.509 743 G N 0.813 109.523 108.800 -0.150 0.000 3.314 743 G HA2 0.179 4.139 3.960 0.001 0.000 0.238 743 G HA3 0.179 4.139 3.960 0.001 0.000 0.238 743 G C 0.232 175.068 174.900 -0.107 0.000 1.184 743 G CA -0.498 44.531 45.100 -0.118 0.000 0.806 743 G HN 0.372 nan 8.290 nan 0.000 0.536 744 E N 0.285 120.414 120.200 -0.117 0.000 2.413 744 E HA 0.215 4.565 4.350 0.001 0.000 0.263 744 E C 1.242 177.798 176.600 -0.074 0.000 1.015 744 E CA 0.164 56.505 56.400 -0.098 0.000 0.916 744 E CB 1.498 31.135 29.700 -0.104 0.000 0.947 744 E HN 0.112 nan 8.360 nan 0.000 0.440 745 A N 4.343 127.127 122.820 -0.060 0.000 2.067 745 A HA -0.080 4.240 4.320 0.001 0.000 0.217 745 A C 0.833 178.391 177.584 -0.043 0.000 1.156 745 A CA 0.882 52.890 52.037 -0.048 0.000 0.683 745 A CB 0.151 19.127 19.000 -0.040 0.000 0.808 745 A HN 0.360 nan 8.150 nan 0.000 0.455 746 K N 0.214 120.587 120.400 -0.044 0.000 2.234 746 K HA 0.182 4.502 4.320 0.001 0.000 0.282 746 K C 0.136 176.711 176.600 -0.041 0.000 1.039 746 K CA 0.045 56.309 56.287 -0.037 0.000 0.928 746 K CB 1.299 33.779 32.500 -0.032 0.000 1.039 746 K HN 0.297 nan 8.250 nan 0.000 0.470 747 D N 2.325 122.703 120.400 -0.036 0.000 2.144 747 D HA -0.212 4.429 4.640 0.001 0.000 0.199 747 D C 1.490 177.767 176.300 -0.038 0.000 0.984 747 D CA 1.624 55.601 54.000 -0.039 0.000 0.834 747 D CB 0.248 41.028 40.800 -0.033 0.000 0.955 747 D HN 0.617 nan 8.370 nan 0.000 0.465 748 N N 0.104 118.786 118.700 -0.030 0.000 2.331 748 N HA -0.168 4.573 4.740 0.001 0.000 0.180 748 N C 1.609 177.102 175.510 -0.028 0.000 1.019 748 N CA 0.848 53.883 53.050 -0.025 0.000 0.881 748 N CB -0.446 38.032 38.487 -0.016 0.000 0.972 748 N HN 0.282 nan 8.380 nan 0.000 0.435 749 M N 0.826 120.405 119.600 -0.035 0.000 2.156 749 M HA 0.059 4.540 4.480 0.001 0.000 0.264 749 M C 2.066 178.328 176.300 -0.063 0.000 1.067 749 M CA 0.989 56.264 55.300 -0.043 0.000 1.131 749 M CB -0.617 31.955 32.600 -0.046 0.000 1.368 749 M HN 0.214 nan 8.290 nan 0.000 0.416 750 R N -0.685 119.773 120.500 -0.070 0.000 2.096 750 R HA -0.092 4.249 4.340 0.001 0.000 0.235 750 R C 2.151 178.405 176.300 -0.076 0.000 1.127 750 R CA 1.673 57.723 56.100 -0.084 0.000 0.968 750 R CB -0.641 29.609 30.300 -0.082 0.000 0.861 750 R HN 0.365 nan 8.270 nan 0.000 0.440 751 T N 0.357 114.875 114.554 -0.060 0.000 2.777 751 T HA -0.092 4.259 4.350 0.001 0.000 0.266 751 T C 1.980 176.654 174.700 -0.044 0.000 1.040 751 T CA 1.503 63.570 62.100 -0.054 0.000 1.141 751 T CB -0.081 68.762 68.868 -0.042 0.000 0.868 751 T HN 0.190 nan 8.240 nan 0.000 0.444 752 S N 0.670 116.351 115.700 -0.032 0.000 2.383 752 S HA -0.051 4.419 4.470 0.001 0.000 0.227 752 S C 2.287 176.880 174.600 -0.011 0.000 1.026 752 S CA 0.619 58.813 58.200 -0.010 0.000 0.981 752 S CB -0.345 62.858 63.200 0.004 0.000 0.818 752 S HN 0.266 nan 8.310 nan 0.000 0.472 753 V N 1.993 121.881 119.914 -0.045 0.000 2.358 753 V HA -0.133 3.988 4.120 0.001 0.000 0.246 753 V C 2.487 178.547 176.094 -0.057 0.000 1.047 753 V CA 1.869 64.129 62.300 -0.068 0.000 1.035 753 V CB -0.575 31.166 31.823 -0.136 0.000 0.658 753 V HN 0.313 nan 8.190 nan 0.000 0.452 754 R N 0.888 121.345 120.500 -0.071 0.000 2.115 754 R HA -0.130 4.211 4.340 0.001 0.000 0.230 754 R C 1.764 178.030 176.300 -0.056 0.000 1.111 754 R CA 1.708 57.759 56.100 -0.082 0.000 0.976 754 R CB -0.840 29.391 30.300 -0.115 0.000 0.870 754 R HN 0.494 nan 8.270 nan 0.000 0.445 755 D N 0.147 120.526 120.400 -0.035 0.000 2.144 755 D HA -0.134 4.506 4.640 0.001 0.000 0.199 755 D C 1.880 178.198 176.300 0.029 0.000 0.984 755 D CA 1.567 55.562 54.000 -0.009 0.000 0.834 755 D CB -0.097 40.703 40.800 0.001 0.000 0.955 755 D HN 0.336 nan 8.370 nan 0.000 0.465 756 I N 0.409 121.009 120.570 0.051 0.000 2.252 756 I HA -0.203 3.968 4.170 0.001 0.000 0.245 756 I C 2.461 178.645 176.117 0.111 0.000 1.102 756 I CA 0.454 61.818 61.300 0.107 0.000 1.385 756 I CB -0.127 37.977 38.000 0.174 0.000 1.064 756 I HN -0.144 nan 8.210 nan 0.000 0.414 757 V N 1.303 121.256 119.914 0.064 0.000 2.332 757 V HA -0.295 3.825 4.120 0.001 0.000 0.248 757 V C 2.166 178.321 176.094 0.103 0.000 1.055 757 V CA 1.972 64.311 62.300 0.066 0.000 1.038 757 V CB -0.851 30.972 31.823 -0.000 0.000 0.651 757 V HN 0.464 nan 8.190 nan 0.000 0.450 758 N N 0.068 118.810 118.700 0.070 0.000 2.166 758 N HA -0.112 4.628 4.740 0.001 0.000 0.186 758 N C 1.725 177.312 175.510 0.129 0.000 1.019 758 N CA 1.312 54.427 53.050 0.107 0.000 0.856 758 N CB -0.464 38.037 38.487 0.024 0.000 0.993 758 N HN 0.387 nan 8.380 nan 0.000 0.426 759 V N 1.378 121.353 119.914 0.101 0.000 2.307 759 V HA -0.143 3.977 4.120 0.001 0.000 0.245 759 V C 2.363 178.520 176.094 0.104 0.000 1.045 759 V CA 1.129 63.485 62.300 0.094 0.000 1.024 759 V CB -0.559 31.312 31.823 0.081 0.000 0.651 759 V HN 0.208 nan 8.190 nan 0.000 0.449 760 L N -0.012 121.287 121.223 0.127 0.000 2.131 760 L HA -0.157 4.183 4.340 0.001 0.000 0.210 760 L C 2.615 179.555 176.870 0.117 0.000 1.092 760 L CA 1.514 56.433 54.840 0.131 0.000 0.759 760 L CB -0.566 41.595 42.059 0.172 0.000 0.903 760 L HN 0.299 nan 8.230 nan 0.000 0.435 761 S N -0.467 115.326 115.700 0.153 0.000 2.382 761 S HA -0.184 4.286 4.470 0.001 0.000 0.228 761 S C 1.498 176.129 174.600 0.052 0.000 1.027 761 S CA 1.311 59.599 58.200 0.146 0.000 0.991 761 S CB -0.255 63.151 63.200 0.345 0.000 0.823 761 S HN 0.454 nan 8.310 nan 0.000 0.469 762 D N 0.943 121.388 120.400 0.074 0.000 2.117 762 D HA -0.025 4.616 4.640 0.001 0.000 0.198 762 D C 2.065 178.376 176.300 0.018 0.000 0.982 762 D CA 0.726 54.748 54.000 0.036 0.000 0.828 762 D CB -0.393 40.437 40.800 0.051 0.000 0.967 762 D HN 0.213 nan 8.370 nan 0.000 0.464 763 V N 0.502 120.436 119.914 0.033 0.000 2.323 763 V HA -0.155 3.965 4.120 0.001 0.000 0.244 763 V C 2.531 178.633 176.094 0.013 0.000 1.041 763 V CA 1.057 63.373 62.300 0.025 0.000 1.025 763 V CB -0.271 31.577 31.823 0.041 0.000 0.656 763 V HN 0.041 nan 8.190 nan 0.000 0.451 764 V N -0.713 119.213 119.914 0.019 0.000 2.500 764 V HA 0.420 4.540 4.120 0.001 0.000 0.243 764 V C 1.095 177.168 176.094 -0.036 0.000 1.039 764 V CA 1.041 63.346 62.300 0.008 0.000 1.053 764 V CB -0.720 31.126 31.823 0.039 0.000 0.695 764 V HN 0.786 nan 8.190 nan 0.000 0.463 765 G N 0.027 108.782 108.800 -0.075 0.000 2.719 765 G HA2 -0.100 3.861 3.960 0.001 0.000 0.686 765 G HA3 -0.100 3.861 3.960 0.001 0.000 0.686 765 G C -1.883 172.853 174.900 -0.273 0.000 1.201 765 G CA -0.320 44.684 45.100 -0.161 0.000 0.768 765 G HN 0.206 nan 8.290 nan 0.000 0.629 766 P HA -0.092 nan 4.420 nan 0.000 0.216 766 P C 2.290 179.407 177.300 -0.306 0.000 1.150 766 P CA 1.229 63.877 63.100 -0.754 0.000 0.843 766 P CB 0.162 31.349 31.700 -0.855 0.000 0.787 767 L N -0.553 120.550 121.223 -0.200 0.000 2.046 767 L HA -0.129 4.211 4.340 0.001 0.000 0.208 767 L C 1.769 178.604 176.870 -0.059 0.000 1.077 767 L CA 2.071 56.849 54.840 -0.103 0.000 0.747 767 L CB -0.814 41.193 42.059 -0.086 0.000 0.896 767 L HN -0.201 nan 8.230 nan 0.000 0.432 768 K N -1.273 119.092 120.400 -0.058 0.000 2.314 768 K HA 0.091 4.411 4.320 0.001 0.000 0.198 768 K C 1.926 178.529 176.600 0.005 0.000 1.045 768 K CA 0.580 56.855 56.287 -0.020 0.000 0.988 768 K CB -0.071 32.420 32.500 -0.013 0.000 0.783 768 K HN 0.326 nan 8.250 nan 0.000 0.484 769 M N 0.499 120.106 119.600 0.011 0.000 2.200 769 M HA -0.052 4.428 4.480 0.001 0.000 0.265 769 M C 1.843 178.216 176.300 0.122 0.000 1.066 769 M CA 1.389 56.743 55.300 0.091 0.000 1.127 769 M CB -1.032 31.677 32.600 0.182 0.000 1.379 769 M HN -0.007 nan 8.290 nan 0.000 0.420 770 T N 1.122 115.753 114.554 0.129 0.000 2.746 770 T HA -0.071 4.280 4.350 0.001 0.000 0.267 770 T C -0.803 173.930 174.700 0.054 0.000 1.039 770 T CA 1.240 63.420 62.100 0.133 0.000 1.142 770 T CB -1.313 67.632 68.868 0.129 0.000 0.866 770 T HN 0.196 nan 8.240 nan 0.000 0.444 771 P HA -0.024 nan 4.420 nan 0.000 0.216 771 P C 1.508 178.806 177.300 -0.004 0.000 1.150 771 P CA 1.219 64.326 63.100 0.011 0.000 0.837 771 P CB -0.142 31.562 31.700 0.007 0.000 0.786 772 M N -1.953 117.644 119.600 -0.005 0.000 2.200 772 M HA -0.064 4.416 4.480 0.001 0.000 0.265 772 M C 2.041 178.312 176.300 -0.049 0.000 1.066 772 M CA 1.472 56.752 55.300 -0.033 0.000 1.127 772 M CB -0.712 31.870 32.600 -0.031 0.000 1.379 772 M HN -0.097 nan 8.290 nan 0.000 0.420 773 L N 0.001 121.207 121.223 -0.028 0.000 2.046 773 L HA -0.203 4.138 4.340 0.001 0.000 0.208 773 L C 2.284 179.105 176.870 -0.081 0.000 1.077 773 L CA 1.070 55.873 54.840 -0.062 0.000 0.747 773 L CB -0.594 41.436 42.059 -0.048 0.000 0.896 773 L HN 0.310 nan 8.230 nan 0.000 0.432 774 L N -0.557 120.637 121.223 -0.048 0.000 2.046 774 L HA -0.248 4.092 4.340 0.001 0.000 0.208 774 L C 2.192 179.033 176.870 -0.049 0.000 1.077 774 L CA 1.361 56.173 54.840 -0.046 0.000 0.747 774 L CB -0.568 41.488 42.059 -0.005 0.000 0.896 774 L HN 0.250 nan 8.230 nan 0.000 0.432 775 D N 0.045 120.420 120.400 -0.042 0.000 2.144 775 D HA -0.168 4.473 4.640 0.001 0.000 0.199 775 D C 2.170 178.431 176.300 -0.064 0.000 0.984 775 D CA 1.213 55.189 54.000 -0.040 0.000 0.834 775 D CB 0.089 40.861 40.800 -0.046 0.000 0.955 775 D HN 0.259 nan 8.370 nan 0.000 0.465 776 A N 0.054 122.817 122.820 -0.095 0.000 2.076 776 A HA -0.134 4.187 4.320 0.001 0.000 0.220 776 A C 2.183 179.684 177.584 -0.139 0.000 1.160 776 A CA 0.853 52.819 52.037 -0.119 0.000 0.653 776 A CB -0.771 18.145 19.000 -0.138 0.000 0.801 776 A HN 0.385 nan 8.150 nan 0.000 0.455 777 L N -1.274 119.844 121.223 -0.174 0.000 2.362 777 L HA -0.122 4.219 4.340 0.001 0.000 0.219 777 L C 2.027 178.848 176.870 -0.082 0.000 1.134 777 L CA 1.097 55.761 54.840 -0.293 0.000 0.807 777 L CB -0.363 41.383 42.059 -0.521 0.000 0.927 777 L HN 0.347 nan 8.230 nan 0.000 0.447 778 K N -0.357 120.045 120.400 0.003 0.000 2.486 778 K HA 0.016 4.336 4.320 0.001 0.000 0.194 778 K C 1.054 177.676 176.600 0.037 0.000 1.033 778 K CA -0.124 56.204 56.287 0.069 0.000 1.004 778 K CB 0.167 32.696 32.500 0.049 0.000 0.798 778 K HN 0.061 nan 8.250 nan 0.000 0.495 779 S N 1.141 116.835 115.700 -0.011 0.000 2.558 779 S HA -0.009 4.461 4.470 0.001 0.000 0.288 779 S C 1.078 175.683 174.600 0.008 0.000 1.318 779 S CA -0.241 57.949 58.200 -0.017 0.000 1.056 779 S CB 0.557 63.722 63.200 -0.057 0.000 0.853 779 S HN 0.065 nan 8.310 nan 0.000 0.505 780 K N 2.486 122.891 120.400 0.008 0.000 2.365 780 K HA 0.029 4.349 4.320 0.001 0.000 0.199 780 K C 0.589 177.189 176.600 -0.000 0.000 1.045 780 K CA 0.241 56.536 56.287 0.014 0.000 0.962 780 K CB -0.570 31.937 32.500 0.012 0.000 0.759 780 K HN 0.538 nan 8.250 nan 0.000 0.469 781 N N 1.219 119.906 118.700 -0.020 0.000 2.406 781 N HA 0.090 4.831 4.740 0.001 0.000 0.251 781 N C 0.505 175.991 175.510 -0.041 0.000 1.069 781 N CA 0.125 53.154 53.050 -0.035 0.000 0.947 781 N CB 1.422 39.877 38.487 -0.054 0.000 1.111 781 N HN -0.013 nan 8.380 nan 0.000 0.497 782 A N 5.020 127.822 122.820 -0.029 0.000 1.969 782 A HA -0.102 4.219 4.320 0.001 0.000 0.218 782 A C 2.123 179.675 177.584 -0.054 0.000 1.169 782 A CA 0.995 53.014 52.037 -0.029 0.000 0.635 782 A CB -0.084 18.910 19.000 -0.010 0.000 0.810 782 A HN 0.781 nan 8.150 nan 0.000 0.445 783 R N -0.864 119.601 120.500 -0.059 0.000 2.075 783 R HA -0.149 4.191 4.340 0.001 0.000 0.232 783 R C 2.504 178.746 176.300 -0.097 0.000 1.126 783 R CA 1.536 57.592 56.100 -0.074 0.000 0.963 783 R CB -0.308 29.949 30.300 -0.072 0.000 0.858 783 R HN 0.783 nan 8.270 nan 0.000 0.435 784 Q N 0.975 120.713 119.800 -0.103 0.000 2.061 784 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 784 Q C 2.027 177.940 176.000 -0.145 0.000 0.984 784 Q CA 1.612 57.340 55.803 -0.126 0.000 0.846 784 Q CB 0.089 28.753 28.738 -0.123 0.000 0.902 784 Q HN 0.267 nan 8.270 nan 0.000 0.421 785 R N 0.118 120.529 120.500 -0.147 0.000 2.083 785 R HA -0.137 4.203 4.340 0.001 0.000 0.237 785 R C 2.705 178.882 176.300 -0.206 0.000 1.137 785 R CA 1.749 57.718 56.100 -0.217 0.000 0.951 785 R CB -0.447 29.718 30.300 -0.224 0.000 0.851 785 R HN 0.413 nan 8.270 nan 0.000 0.434 786 S N 0.930 116.546 115.700 -0.141 0.000 2.368 786 S HA -0.090 4.381 4.470 0.001 0.000 0.224 786 S C 1.806 176.330 174.600 -0.125 0.000 1.029 786 S CA 0.681 58.810 58.200 -0.119 0.000 0.988 786 S CB -0.102 63.051 63.200 -0.078 0.000 0.838 786 S HN 0.190 nan 8.310 nan 0.000 0.462 787 E N 0.934 121.058 120.200 -0.126 0.000 2.110 787 E HA -0.088 4.263 4.350 0.001 0.000 0.193 787 E C 2.359 178.867 176.600 -0.153 0.000 0.988 787 E CA 1.110 57.431 56.400 -0.132 0.000 0.804 787 E CB -0.766 28.856 29.700 -0.130 0.000 0.745 787 E HN 0.615 nan 8.360 nan 0.000 0.458 788 C N 0.638 119.838 119.300 -0.167 0.000 2.429 788 C HA -0.076 4.384 4.460 0.001 0.000 0.277 788 C C 2.868 177.746 174.990 -0.187 0.000 1.262 788 C CA 0.277 59.187 59.018 -0.179 0.000 1.733 788 C CB -1.153 26.478 27.740 -0.182 0.000 2.010 788 C HN 0.367 nan 8.230 nan 0.000 0.483 789 L N 0.331 121.443 121.223 -0.185 0.000 2.042 789 L HA -0.192 4.149 4.340 0.001 0.000 0.210 789 L C 2.543 179.335 176.870 -0.129 0.000 1.076 789 L CA 1.431 56.178 54.840 -0.156 0.000 0.749 789 L CB -0.605 41.368 42.059 -0.144 0.000 0.893 789 L HN 0.395 nan 8.230 nan 0.000 0.432 790 L N -1.111 120.036 121.223 -0.126 0.000 2.083 790 L HA -0.203 4.138 4.340 0.001 0.000 0.209 790 L C 2.511 179.300 176.870 -0.135 0.000 1.083 790 L CA 0.861 55.636 54.840 -0.107 0.000 0.752 790 L CB -0.566 41.428 42.059 -0.109 0.000 0.899 790 L HN 0.088 nan 8.230 nan 0.000 0.433 791 V N 0.217 120.005 119.914 -0.210 0.000 2.295 791 V HA -0.295 3.825 4.120 0.001 0.000 0.246 791 V C 2.338 178.112 176.094 -0.534 0.000 1.049 791 V CA 1.865 63.958 62.300 -0.345 0.000 1.024 791 V CB -0.364 31.225 31.823 -0.390 0.000 0.648 791 V HN 0.307 nan 8.190 nan 0.000 0.447 792 I N 0.085 120.424 120.570 -0.384 0.000 2.208 792 I HA -0.305 3.865 4.170 0.001 0.000 0.245 792 I C 2.648 178.706 176.117 -0.098 0.000 1.097 792 I CA 2.128 63.289 61.300 -0.232 0.000 1.363 792 I CB -0.432 37.505 38.000 -0.105 0.000 1.051 792 I HN 0.440 nan 8.210 nan 0.000 0.413 793 E N 0.558 120.720 120.200 -0.062 0.000 2.085 793 E HA -0.308 4.042 4.350 0.001 0.000 0.194 793 E C 2.287 178.928 176.600 0.069 0.000 0.994 793 E CA 1.620 58.026 56.400 0.009 0.000 0.801 793 E CB -0.231 29.477 29.700 0.012 0.000 0.743 793 E HN 0.566 nan 8.360 nan 0.000 0.453 794 Y N 0.151 120.395 120.300 -0.093 0.000 2.242 794 Y HA -0.259 4.292 4.550 0.001 0.000 0.291 794 Y C 1.768 177.720 175.900 0.088 0.000 1.137 794 Y CA 1.606 59.689 58.100 -0.028 0.000 1.181 794 Y CB -0.433 37.980 38.460 -0.079 0.000 0.989 794 Y HN 0.105 nan 8.280 nan 0.000 0.527 795 Y N 0.201 120.412 120.300 -0.149 0.000 2.165 795 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 795 Y C 2.491 178.244 175.900 -0.246 0.000 1.155 795 Y CA 1.337 59.287 58.100 -0.250 0.000 1.164 795 Y CB -1.067 37.320 38.460 -0.121 0.000 0.978 795 Y HN 0.204 nan 8.280 nan 0.000 0.513 796 I N -1.136 119.434 120.570 0.000 0.000 2.277 796 I HA -0.228 3.942 4.170 0.001 0.000 0.243 796 I C 2.197 178.224 176.117 -0.149 0.000 1.094 796 I CA 1.405 62.629 61.300 -0.127 0.000 1.393 796 I CB -0.646 37.324 38.000 -0.050 0.000 1.078 796 I HN 0.068 nan 8.210 nan 0.000 0.417 797 T N 0.765 115.335 114.554 0.026 0.000 2.759 797 T HA -0.181 4.170 4.350 0.001 0.000 0.269 797 T C 1.507 176.255 174.700 0.081 0.000 1.042 797 T CA 1.946 64.134 62.100 0.146 0.000 1.140 797 T CB -0.369 68.580 68.868 0.134 0.000 0.864 797 T HN 0.385 nan 8.240 nan 0.000 0.455 798 N N 0.112 118.758 118.700 -0.091 0.000 2.402 798 N HA 0.286 5.026 4.740 0.001 0.000 0.174 798 N C 1.506 176.934 175.510 -0.137 0.000 1.027 798 N CA 0.633 53.613 53.050 -0.116 0.000 0.891 798 N CB 0.198 38.526 38.487 -0.265 0.000 1.016 798 N HN 0.334 nan 8.380 nan 0.000 0.439 799 A N -0.222 122.456 122.820 -0.237 0.000 2.456 799 A HA 0.632 4.952 4.320 0.001 0.000 0.237 799 A C 0.791 178.111 177.584 -0.439 0.000 1.217 799 A CA 0.313 52.193 52.037 -0.262 0.000 0.962 799 A CB 0.095 18.955 19.000 -0.233 0.000 1.079 799 A HN 0.263 nan 8.150 nan 0.000 0.536 800 G N -0.798 107.511 108.800 -0.819 0.000 2.746 800 G HA2 -0.025 3.935 3.960 0.001 0.000 0.685 800 G HA3 -0.025 3.935 3.960 0.001 0.000 0.685 800 G C 0.322 174.853 174.900 -0.615 0.000 1.350 800 G CA -0.109 44.221 45.100 -1.283 0.000 0.837 800 G HN 0.860 nan 8.290 nan 0.000 0.564 801 I N 0.626 120.914 120.570 -0.469 0.000 2.852 801 I HA 0.143 4.313 4.170 0.001 0.000 0.264 801 I C 2.597 178.633 176.117 -0.135 0.000 1.179 801 I CA 2.224 63.405 61.300 -0.198 0.000 1.480 801 I CB -0.032 37.916 38.000 -0.087 0.000 1.111 801 I HN 0.914 nan 8.210 nan 0.000 0.441 802 S N 1.572 117.189 115.700 -0.138 0.000 2.370 802 S HA -0.066 4.405 4.470 0.001 0.000 0.226 802 S C -0.251 174.299 174.600 -0.084 0.000 1.033 802 S CA 1.846 59.995 58.200 -0.084 0.000 1.011 802 S CB -1.295 61.868 63.200 -0.061 0.000 0.852 802 S HN 0.331 nan 8.310 nan 0.000 0.457 803 P HA 0.030 nan 4.420 nan 0.000 0.228 803 P C 0.641 177.891 177.300 -0.084 0.000 1.151 803 P CA 0.882 63.922 63.100 -0.100 0.000 0.770 803 P CB -0.118 31.503 31.700 -0.132 0.000 0.786 804 L N -2.045 119.131 121.223 -0.078 0.000 2.728 804 L HA 0.201 4.542 4.340 0.001 0.000 0.238 804 L C 1.728 178.578 176.870 -0.033 0.000 1.143 804 L CA -0.163 54.646 54.840 -0.052 0.000 0.937 804 L CB -0.184 41.849 42.059 -0.042 0.000 1.225 804 L HN -0.216 nan 8.230 nan 0.000 0.507 805 K N 0.991 121.369 120.400 -0.035 0.000 2.160 805 K HA -0.141 4.179 4.320 0.001 0.000 0.206 805 K C 2.209 178.803 176.600 -0.011 0.000 1.047 805 K CA 1.731 58.005 56.287 -0.022 0.000 0.930 805 K CB -0.388 32.099 32.500 -0.022 0.000 0.720 805 K HN 0.421 nan 8.250 nan 0.000 0.450 806 S N 0.275 115.968 115.700 -0.013 0.000 2.515 806 S HA -0.002 4.468 4.470 0.001 0.000 0.231 806 S C 1.810 176.410 174.600 -0.001 0.000 0.987 806 S CA 0.464 58.660 58.200 -0.006 0.000 0.936 806 S CB -0.281 62.914 63.200 -0.009 0.000 0.766 806 S HN 0.217 nan 8.310 nan 0.000 0.528 807 L N 0.544 121.767 121.223 -0.001 0.000 2.567 807 L HA 0.260 4.601 4.340 0.001 0.000 0.225 807 L C 0.615 177.493 176.870 0.014 0.000 1.119 807 L CA -0.051 54.793 54.840 0.007 0.000 0.871 807 L CB -0.534 41.529 42.059 0.007 0.000 1.036 807 L HN 0.218 nan 8.230 nan 0.000 0.459 808 S N -0.552 115.156 115.700 0.014 0.000 3.749 808 S HA -0.136 4.334 4.470 0.001 0.000 0.348 808 S C 1.364 175.981 174.600 0.029 0.000 1.045 808 S CA 0.345 58.558 58.200 0.022 0.000 1.051 808 S CB -1.460 61.755 63.200 0.026 0.000 0.898 808 S HN 0.196 nan 8.310 nan 0.000 0.472 809 V N 0.422 120.349 119.914 0.023 0.000 2.261 809 V HA -0.255 3.865 4.120 0.001 0.000 0.246 809 V C 2.250 178.365 176.094 0.036 0.000 1.047 809 V CA 2.508 64.824 62.300 0.027 0.000 1.015 809 V CB -0.463 31.370 31.823 0.017 0.000 0.642 809 V HN 0.645 nan 8.190 nan 0.000 0.446 810 E N 0.348 120.564 120.200 0.026 0.000 2.058 810 E HA -0.270 4.081 4.350 0.001 0.000 0.194 810 E C 2.191 178.821 176.600 0.050 0.000 0.997 810 E CA 1.725 58.142 56.400 0.028 0.000 0.801 810 E CB -0.331 29.375 29.700 0.012 0.000 0.746 810 E HN 0.594 nan 8.360 nan 0.000 0.450 811 K N 0.046 120.477 120.400 0.051 0.000 2.155 811 K HA -0.070 4.251 4.320 0.001 0.000 0.203 811 K C 1.767 178.410 176.600 0.071 0.000 1.052 811 K CA 1.532 57.853 56.287 0.057 0.000 0.948 811 K CB 0.024 32.552 32.500 0.047 0.000 0.728 811 K HN 0.071 nan 8.250 nan 0.000 0.448 812 T N 0.176 114.781 114.554 0.085 0.000 2.857 812 T HA -0.056 4.295 4.350 0.001 0.000 0.266 812 T C 1.764 176.602 174.700 0.230 0.000 1.048 812 T CA 1.090 63.268 62.100 0.130 0.000 1.139 812 T CB 0.087 69.019 68.868 0.107 0.000 0.874 812 T HN -0.012 nan 8.240 nan 0.000 0.455 813 V N 1.460 121.483 119.914 0.182 0.000 2.535 813 V HA 0.027 4.148 4.120 0.001 0.000 0.246 813 V C 2.888 179.135 176.094 0.254 0.000 1.045 813 V CA 1.124 63.569 62.300 0.242 0.000 1.058 813 V CB -1.108 30.778 31.823 0.105 0.000 0.689 813 V HN 0.479 nan 8.190 nan 0.000 0.461 814 A N 0.960 123.863 122.820 0.137 0.000 1.915 814 A HA -0.219 4.101 4.320 0.001 0.000 0.220 814 A C 0.475 178.090 177.584 0.053 0.000 1.198 814 A CA 2.525 54.620 52.037 0.095 0.000 0.647 814 A CB -2.063 16.985 19.000 0.080 0.000 0.825 814 A HN 0.533 nan 8.150 nan 0.000 0.456 815 P HA -0.103 nan 4.420 nan 0.000 0.221 815 P C 0.660 177.796 177.300 -0.273 0.000 1.145 815 P CA 0.826 63.804 63.100 -0.202 0.000 0.795 815 P CB -0.179 31.291 31.700 -0.384 0.000 0.775 816 F N -1.843 118.112 119.950 0.009 0.000 2.811 816 F HA -0.035 4.492 4.527 0.001 0.000 0.301 816 F C 2.012 177.815 175.800 0.005 0.000 1.151 816 F CA 0.389 58.390 58.000 0.002 0.000 1.412 816 F CB -0.938 38.059 39.000 -0.005 0.000 1.113 816 F HN -0.267 nan 8.300 nan 0.000 0.579 817 V N -0.356 119.632 119.914 0.123 0.000 2.720 817 V HA -0.199 3.922 4.120 0.001 0.000 0.256 817 V C 2.318 178.442 176.094 0.051 0.000 1.082 817 V CA 1.906 64.255 62.300 0.083 0.000 1.101 817 V CB -1.139 30.728 31.823 0.073 0.000 0.693 817 V HN 0.446 nan 8.190 nan 0.000 0.479 818 G N -1.071 107.740 108.800 0.018 0.000 3.337 818 G HA2 0.019 3.979 3.960 0.001 0.000 0.246 818 G HA3 0.019 3.979 3.960 0.001 0.000 0.246 818 G C 0.311 175.210 174.900 -0.001 0.000 1.131 818 G CA -0.243 44.854 45.100 -0.004 0.000 0.773 818 G HN 0.441 nan 8.290 nan 0.000 0.544 819 D N 0.667 121.093 120.400 0.043 0.000 2.423 819 D HA -0.004 4.636 4.640 0.001 0.000 0.238 819 D C 1.237 177.566 176.300 0.049 0.000 1.142 819 D CA -0.045 54.001 54.000 0.076 0.000 0.884 819 D CB 0.955 41.871 40.800 0.193 0.000 1.199 819 D HN 0.101 nan 8.370 nan 0.000 0.438 820 K N 2.257 122.681 120.400 0.041 0.000 2.209 820 K HA -0.152 4.168 4.320 0.001 0.000 0.204 820 K C 0.436 177.051 176.600 0.026 0.000 1.048 820 K CA 0.780 57.083 56.287 0.026 0.000 0.940 820 K CB 0.153 32.666 32.500 0.022 0.000 0.729 820 K HN 0.465 nan 8.250 nan 0.000 0.451 821 D N 0.816 121.238 120.400 0.036 0.000 2.232 821 D HA -0.024 4.617 4.640 0.001 0.000 0.242 821 D C 0.825 177.139 176.300 0.024 0.000 1.093 821 D CA -0.148 53.867 54.000 0.025 0.000 0.845 821 D CB 2.056 42.869 40.800 0.022 0.000 1.124 821 D HN -0.086 nan 8.370 nan 0.000 0.467 822 V N 4.725 124.647 119.914 0.013 0.000 2.490 822 V HA -0.248 3.873 4.120 0.001 0.000 0.250 822 V C 1.583 177.682 176.094 0.007 0.000 1.061 822 V CA 1.964 64.270 62.300 0.011 0.000 1.064 822 V CB -0.417 31.409 31.823 0.005 0.000 0.670 822 V HN 0.549 nan 8.190 nan 0.000 0.461 823 N N -0.589 118.110 118.700 -0.002 0.000 2.216 823 N HA -0.112 4.629 4.740 0.001 0.000 0.183 823 N C 1.656 177.159 175.510 -0.012 0.000 1.017 823 N CA 1.389 54.432 53.050 -0.012 0.000 0.861 823 N CB -0.166 38.306 38.487 -0.025 0.000 0.986 823 N HN 0.399 nan 8.380 nan 0.000 0.428 824 V N 1.446 121.360 119.914 -0.001 0.000 2.295 824 V HA -0.198 3.923 4.120 0.001 0.000 0.246 824 V C 2.242 178.362 176.094 0.043 0.000 1.049 824 V CA 1.577 63.881 62.300 0.007 0.000 1.024 824 V CB -0.511 31.338 31.823 0.042 0.000 0.648 824 V HN 0.271 nan 8.190 nan 0.000 0.447 825 R N 0.189 120.723 120.500 0.057 0.000 2.083 825 R HA -0.195 4.145 4.340 0.001 0.000 0.237 825 R C 2.354 178.678 176.300 0.041 0.000 1.137 825 R CA 1.846 57.983 56.100 0.061 0.000 0.951 825 R CB -0.697 29.630 30.300 0.046 0.000 0.851 825 R HN 0.595 nan 8.270 nan 0.000 0.434 826 N N 0.312 119.025 118.700 0.022 0.000 2.120 826 N HA -0.143 4.597 4.740 0.001 0.000 0.188 826 N C 1.682 177.196 175.510 0.007 0.000 1.024 826 N CA 1.258 54.316 53.050 0.012 0.000 0.852 826 N CB 0.065 38.554 38.487 0.003 0.000 1.003 826 N HN 0.212 nan 8.380 nan 0.000 0.424 827 A N 0.786 123.605 122.820 -0.002 0.000 1.929 827 A HA 0.086 4.407 4.320 0.001 0.000 0.216 827 A C 2.321 179.902 177.584 -0.004 0.000 1.176 827 A CA 1.482 53.510 52.037 -0.016 0.000 0.628 827 A CB -0.629 18.345 19.000 -0.044 0.000 0.816 827 A HN 0.425 nan 8.150 nan 0.000 0.444 828 A N 0.109 122.941 122.820 0.019 0.000 1.898 828 A HA -0.062 4.258 4.320 0.001 0.000 0.216 828 A C 2.097 179.706 177.584 0.042 0.000 1.181 828 A CA 1.452 53.519 52.037 0.050 0.000 0.620 828 A CB -0.608 18.471 19.000 0.131 0.000 0.819 828 A HN 0.473 nan 8.150 nan 0.000 0.442 829 I N 0.120 120.712 120.570 0.038 0.000 2.163 829 I HA -0.334 3.837 4.170 0.001 0.000 0.243 829 I C 2.195 178.318 176.117 0.009 0.000 1.085 829 I CA 1.884 63.198 61.300 0.025 0.000 1.347 829 I CB -0.532 37.483 38.000 0.025 0.000 1.044 829 I HN 0.444 nan 8.210 nan 0.000 0.408 830 N N -0.167 118.540 118.700 0.010 0.000 2.309 830 N HA -0.123 4.617 4.740 0.001 0.000 0.182 830 N C 1.822 177.343 175.510 0.018 0.000 1.018 830 N CA 0.652 53.709 53.050 0.012 0.000 0.876 830 N CB 0.101 38.596 38.487 0.013 0.000 0.972 830 N HN 0.104 nan 8.380 nan 0.000 0.434 831 V N 1.561 121.482 119.914 0.011 0.000 2.295 831 V HA -0.219 3.902 4.120 0.001 0.000 0.246 831 V C 2.138 178.239 176.094 0.013 0.000 1.049 831 V CA 1.482 63.790 62.300 0.013 0.000 1.024 831 V CB -0.475 31.349 31.823 0.002 0.000 0.648 831 V HN 0.324 nan 8.190 nan 0.000 0.447 832 L N -0.570 120.648 121.223 -0.007 0.000 2.093 832 L HA -0.120 4.221 4.340 0.001 0.000 0.208 832 L C 2.455 179.293 176.870 -0.053 0.000 1.085 832 L CA 0.923 55.732 54.840 -0.052 0.000 0.755 832 L CB -0.670 41.334 42.059 -0.091 0.000 0.904 832 L HN 0.202 nan 8.230 nan 0.000 0.435 833 V N 0.284 120.181 119.914 -0.029 0.000 2.343 833 V HA -0.287 3.834 4.120 0.001 0.000 0.247 833 V C 2.793 178.949 176.094 0.104 0.000 1.051 833 V CA 1.817 64.124 62.300 0.012 0.000 1.036 833 V CB -0.893 30.928 31.823 -0.003 0.000 0.654 833 V HN 0.478 nan 8.190 nan 0.000 0.451 834 A N -1.043 121.836 122.820 0.099 0.000 1.902 834 A HA -0.252 4.069 4.320 0.001 0.000 0.217 834 A C 2.372 180.100 177.584 0.240 0.000 1.181 834 A CA 2.188 54.325 52.037 0.168 0.000 0.623 834 A CB -1.074 18.006 19.000 0.134 0.000 0.818 834 A HN 0.590 nan 8.150 nan 0.000 0.443 835 C N -2.162 117.223 119.300 0.142 0.000 2.432 835 C HA -0.074 4.387 4.460 0.001 0.000 0.277 835 C C 2.387 177.444 174.990 0.110 0.000 1.249 835 C CA 0.960 60.046 59.018 0.114 0.000 1.725 835 C CB -1.639 26.115 27.740 0.023 0.000 2.028 835 C HN 0.686 nan 8.230 nan 0.000 0.477 836 F N 1.953 121.854 119.950 -0.082 0.000 2.091 836 F HA -0.238 4.289 4.527 0.001 0.000 0.299 836 F C 2.479 178.245 175.800 -0.055 0.000 1.103 836 F CA 2.300 60.224 58.000 -0.126 0.000 1.228 836 F CB -0.426 38.449 39.000 -0.208 0.000 0.984 836 F HN 0.144 nan 8.300 nan 0.000 0.477 837 K N -0.762 119.708 120.400 0.117 0.000 2.160 837 K HA -0.233 4.088 4.320 0.001 0.000 0.206 837 K C 1.954 178.354 176.600 -0.333 0.000 1.047 837 K CA 2.016 58.249 56.287 -0.091 0.000 0.930 837 K CB -0.392 32.039 32.500 -0.115 0.000 0.720 837 K HN 0.348 nan 8.250 nan 0.000 0.450 838 F N 0.317 120.208 119.950 -0.099 0.000 2.317 838 F HA 0.015 4.543 4.527 0.001 0.000 0.293 838 F C 1.825 177.536 175.800 -0.148 0.000 1.085 838 F CA 0.931 58.870 58.000 -0.102 0.000 1.390 838 F CB 0.308 39.268 39.000 -0.067 0.000 1.077 838 F HN 0.154 nan 8.300 nan 0.000 0.517 839 E N -0.669 119.503 120.200 -0.047 0.000 2.630 839 E HA 0.353 4.704 4.350 0.001 0.000 0.218 839 E C 1.390 177.827 176.600 -0.271 0.000 0.977 839 E CA 0.346 56.683 56.400 -0.105 0.000 1.038 839 E CB 0.019 29.695 29.700 -0.040 0.000 1.051 839 E HN 0.172 nan 8.360 nan 0.000 0.487 840 G N 2.586 111.033 108.800 -0.589 0.000 2.632 840 G HA2 -0.420 3.541 3.960 0.001 0.000 0.322 840 G HA3 -0.420 3.541 3.960 0.001 0.000 0.322 840 G C 0.472 175.036 174.900 -0.560 0.000 1.326 840 G CA 0.737 45.199 45.100 -1.063 0.000 0.986 840 G HN 0.334 nan 8.290 nan 0.000 0.541 841 D N 0.556 120.885 120.400 -0.117 0.000 2.311 841 D HA -0.044 4.596 4.640 0.001 0.000 0.212 841 D C 2.566 178.983 176.300 0.194 0.000 0.972 841 D CA 1.169 55.344 54.000 0.293 0.000 0.887 841 D CB -0.129 40.864 40.800 0.323 0.000 0.915 841 D HN 0.385 nan 8.370 nan 0.000 0.497 842 Q N -0.017 119.807 119.800 0.040 0.000 2.135 842 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 842 Q C 2.055 178.068 176.000 0.022 0.000 0.981 842 Q CA 0.556 56.379 55.803 0.033 0.000 0.856 842 Q CB -0.438 28.294 28.738 -0.010 0.000 0.902 842 Q HN 0.384 nan 8.270 nan 0.000 0.425 843 M N -0.555 119.008 119.600 -0.061 0.000 2.088 843 M HA -0.233 4.248 4.480 0.001 0.000 0.256 843 M C 1.563 177.824 176.300 -0.065 0.000 1.071 843 M CA 1.840 57.066 55.300 -0.123 0.000 1.097 843 M CB -0.807 31.646 32.600 -0.245 0.000 1.315 843 M HN 0.291 nan 8.290 nan 0.000 0.406 844 W N 0.645 122.024 121.300 0.132 0.000 2.363 844 W HA -0.200 4.460 4.660 0.001 0.000 0.296 844 W C 2.623 179.180 176.519 0.064 0.000 1.212 844 W CA 1.391 58.795 57.345 0.098 0.000 1.260 844 W CB -0.569 28.952 29.460 0.103 0.000 1.131 844 W HN 0.289 nan 8.180 nan 0.000 0.530 845 K N 0.892 121.448 120.400 0.259 0.000 2.002 845 K HA -0.164 4.157 4.320 0.001 0.000 0.209 845 K C 2.280 178.947 176.600 0.111 0.000 1.048 845 K CA 1.858 58.239 56.287 0.156 0.000 0.930 845 K CB -0.534 32.034 32.500 0.113 0.000 0.714 845 K HN 0.024 nan 8.250 nan 0.000 0.438 846 A N 1.038 123.908 122.820 0.084 0.000 1.917 846 A HA -0.167 4.153 4.320 0.001 0.000 0.219 846 A C 2.372 179.995 177.584 0.066 0.000 1.182 846 A CA 2.146 54.217 52.037 0.057 0.000 0.633 846 A CB -1.062 17.957 19.000 0.031 0.000 0.819 846 A HN 0.532 nan 8.150 nan 0.000 0.448 847 A N -1.445 121.427 122.820 0.085 0.000 1.972 847 A HA 0.365 4.685 4.320 0.001 0.000 0.219 847 A C 1.959 179.603 177.584 0.101 0.000 1.169 847 A CA 1.772 53.865 52.037 0.095 0.000 0.635 847 A CB -1.309 17.766 19.000 0.125 0.000 0.810 847 A HN 2.232 nan 8.150 nan 0.000 0.446 848 G N -1.252 107.617 108.800 0.114 0.000 2.645 848 G HA2 -0.255 3.706 3.960 0.001 0.000 0.239 848 G HA3 -0.255 3.706 3.960 0.001 0.000 0.239 848 G C 0.023 174.981 174.900 0.096 0.000 1.331 848 G CA 0.058 45.212 45.100 0.090 0.000 0.890 848 G HN 0.936 nan 8.290 nan 0.000 0.572 849 R N -0.186 120.351 120.500 0.062 0.000 2.449 849 R HA 0.500 4.841 4.340 0.001 0.000 0.296 849 R C 0.593 176.923 176.300 0.049 0.000 1.047 849 R CA 0.484 56.612 56.100 0.046 0.000 1.018 849 R CB -0.037 30.277 30.300 0.024 0.000 0.962 849 R HN 0.488 nan 8.270 nan 0.000 0.428 850 M N 3.241 122.874 119.600 0.054 0.000 2.535 850 M HA 0.395 4.876 4.480 0.001 0.000 0.314 850 M C -0.164 176.150 176.300 0.024 0.000 1.153 850 M CA -1.098 54.234 55.300 0.054 0.000 0.924 850 M CB 2.221 34.886 32.600 0.108 0.000 1.710 850 M HN 0.732 nan 8.290 nan 0.000 0.451 851 A N 1.128 123.956 122.820 0.013 0.000 2.565 851 A HA -0.003 4.318 4.320 0.001 0.000 0.237 851 A C 0.546 178.131 177.584 0.000 0.000 1.053 851 A CA 0.010 52.048 52.037 0.001 0.000 0.755 851 A CB -0.067 18.931 19.000 -0.003 0.000 0.980 851 A HN 0.929 nan 8.150 nan 0.000 0.506 852 D N 1.476 121.868 120.400 -0.014 0.000 2.158 852 D HA -0.131 4.509 4.640 0.001 0.000 0.197 852 D C 1.639 177.927 176.300 -0.020 0.000 0.995 852 D CA 1.754 55.738 54.000 -0.028 0.000 0.846 852 D CB 0.045 40.825 40.800 -0.033 0.000 0.941 852 D HN 0.658 nan 8.370 nan 0.000 0.456 853 K N 0.196 120.591 120.400 -0.009 0.000 2.217 853 K HA -0.050 4.270 4.320 0.001 0.000 0.202 853 K C 1.474 178.081 176.600 0.011 0.000 1.051 853 K CA 0.665 56.950 56.287 -0.004 0.000 0.952 853 K CB 0.165 32.663 32.500 -0.004 0.000 0.736 853 K HN 0.010 nan 8.250 nan 0.000 0.453 854 D N 0.351 120.763 120.400 0.021 0.000 2.097 854 D HA -0.154 4.486 4.640 0.001 0.000 0.197 854 D C 1.641 177.987 176.300 0.077 0.000 0.984 854 D CA 1.078 55.105 54.000 0.045 0.000 0.826 854 D CB 0.016 40.843 40.800 0.046 0.000 0.973 854 D HN 0.104 nan 8.370 nan 0.000 0.460 855 K N 0.603 121.046 120.400 0.072 0.000 2.057 855 K HA -0.101 4.220 4.320 0.001 0.000 0.207 855 K C 2.001 178.636 176.600 0.060 0.000 1.049 855 K CA 1.333 57.679 56.287 0.099 0.000 0.931 855 K CB 0.112 32.596 32.500 -0.027 0.000 0.714 855 K HN -0.034 nan 8.250 nan 0.000 0.440 856 S N 1.367 117.071 115.700 0.006 0.000 2.382 856 S HA -0.125 4.345 4.470 0.001 0.000 0.228 856 S C 1.896 176.512 174.600 0.027 0.000 1.027 856 S CA 1.200 59.398 58.200 -0.002 0.000 0.991 856 S CB -0.314 62.877 63.200 -0.016 0.000 0.823 856 S HN 0.241 nan 8.310 nan 0.000 0.469 857 L N 1.202 122.448 121.223 0.039 0.000 2.017 857 L HA -0.101 4.240 4.340 0.001 0.000 0.208 857 L C 2.442 179.346 176.870 0.057 0.000 1.073 857 L CA 0.948 55.812 54.840 0.039 0.000 0.745 857 L CB -0.893 41.188 42.059 0.037 0.000 0.894 857 L HN 0.190 nan 8.230 nan 0.000 0.432 858 V N -0.147 119.830 119.914 0.104 0.000 2.343 858 V HA -0.282 3.839 4.120 0.001 0.000 0.247 858 V C 2.386 178.553 176.094 0.121 0.000 1.051 858 V CA 1.907 64.279 62.300 0.119 0.000 1.036 858 V CB -0.575 31.361 31.823 0.188 0.000 0.654 858 V HN 0.455 nan 8.190 nan 0.000 0.451 859 E N -0.148 120.165 120.200 0.189 0.000 2.085 859 E HA -0.286 4.065 4.350 0.001 0.000 0.194 859 E C 2.253 178.859 176.600 0.010 0.000 0.994 859 E CA 1.476 57.939 56.400 0.104 0.000 0.801 859 E CB -0.151 29.568 29.700 0.031 0.000 0.743 859 E HN 0.561 nan 8.360 nan 0.000 0.453 860 E N 0.969 121.176 120.200 0.011 0.000 2.077 860 E HA -0.201 4.150 4.350 0.001 0.000 0.193 860 E C 1.949 178.543 176.600 -0.011 0.000 0.989 860 E CA 1.158 57.556 56.400 -0.003 0.000 0.800 860 E CB -0.004 29.696 29.700 0.001 0.000 0.746 860 E HN -0.053 nan 8.360 nan 0.000 0.452 861 R N 0.327 120.821 120.500 -0.009 0.000 2.081 861 R HA -0.009 4.331 4.340 0.001 0.000 0.235 861 R C 2.276 178.553 176.300 -0.039 0.000 1.131 861 R CA 1.636 57.726 56.100 -0.017 0.000 0.960 861 R CB -0.740 29.553 30.300 -0.011 0.000 0.856 861 R HN 0.330 nan 8.270 nan 0.000 0.436 862 I N 0.574 121.094 120.570 -0.085 0.000 2.127 862 I HA -0.331 3.840 4.170 0.001 0.000 0.241 862 I C 2.505 178.574 176.117 -0.080 0.000 1.075 862 I CA 1.756 62.966 61.300 -0.151 0.000 1.334 862 I CB -0.418 37.344 38.000 -0.397 0.000 1.040 862 I HN 0.251 nan 8.210 nan 0.000 0.405 863 K N 1.171 121.535 120.400 -0.060 0.000 2.020 863 K HA -0.226 4.094 4.320 0.001 0.000 0.212 863 K C 2.350 178.943 176.600 -0.012 0.000 1.050 863 K CA 1.716 57.988 56.287 -0.025 0.000 0.929 863 K CB -0.076 32.414 32.500 -0.017 0.000 0.714 863 K HN 0.219 nan 8.250 nan 0.000 0.443 864 R N -0.214 120.279 120.500 -0.012 0.000 2.092 864 R HA -0.074 4.267 4.340 0.001 0.000 0.231 864 R C 2.396 178.696 176.300 -0.001 0.000 1.119 864 R CA 1.851 57.949 56.100 -0.004 0.000 0.970 864 R CB -0.440 29.858 30.300 -0.003 0.000 0.864 864 R HN 0.476 nan 8.270 nan 0.000 0.440 865 T N -2.540 112.013 114.554 -0.002 0.000 2.995 865 T HA -0.022 4.329 4.350 0.001 0.000 0.269 865 T C 1.780 176.487 174.700 0.011 0.000 1.091 865 T CA 1.097 63.200 62.100 0.006 0.000 1.128 865 T CB 0.067 68.941 68.868 0.008 0.000 0.891 865 T HN 0.339 nan 8.240 nan 0.000 0.492 866 G N 1.343 110.151 108.800 0.013 0.000 3.126 866 G HA2 0.416 4.377 3.960 0.001 0.000 0.224 866 G HA3 0.416 4.377 3.960 0.001 0.000 0.224 866 G C 0.567 175.477 174.900 0.016 0.000 1.142 866 G CA 0.198 45.311 45.100 0.021 0.000 0.759 866 G HN 0.646 nan 8.290 nan 0.000 0.550 867 V N 0.000 119.920 119.914 0.011 0.000 2.409 867 V HA 0.000 4.120 4.120 0.001 0.000 0.244 867 V CA 0.000 62.305 62.300 0.009 0.000 1.235 867 V CB 0.000 31.827 31.823 0.006 0.000 1.184 867 V HN 0.000 nan 8.190 nan 0.000 0.556