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 3a0x_1_A DATA FIRST_RESID 604 DATA SEQUENCE MEFTEFNLNE LIREVYVLFE EKIRKMNIDF CFETDNEDLR VEADRTRIKQ DATA SEQUENCE VLINLVQNAI EATGENGKIK ITSEDMYTKV RVSVWNSGPP IPEELKEKIF DATA SEQUENCE SPFFTTKTQG TGLGLSICRK IIEDEHGGKI WTENRENGVV FIFEIPKTP 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 604 M HA 0.000 nan 4.480 nan 0.000 0.227 604 M C 0.000 176.420 176.300 0.199 0.000 1.140 604 M CA 0.000 55.397 55.300 0.162 0.000 0.988 604 M CB 0.000 32.652 32.600 0.086 0.000 1.302 605 E N 2.261 122.597 120.200 0.226 0.000 5.041 605 E HA -0.123 4.679 4.350 0.753 0.000 0.185 605 E C -2.233 174.578 176.600 0.352 0.000 1.775 605 E CA 0.669 57.206 56.400 0.228 0.000 1.128 605 E CB -0.886 28.886 29.700 0.120 0.000 1.025 605 E HN 0.493 nan 8.360 nan 0.000 0.332 606 F N 2.777 122.762 119.950 0.059 0.000 2.420 606 F HA 0.440 5.420 4.527 0.755 0.000 0.352 606 F C 1.332 177.206 175.800 0.125 0.000 1.108 606 F CA 0.416 58.480 58.000 0.107 0.000 1.162 606 F CB 1.278 40.323 39.000 0.076 0.000 1.118 606 F HN 0.323 nan 8.300 nan 0.000 0.510 607 T N -0.038 114.686 114.554 0.283 0.000 2.924 607 T HA 0.430 5.231 4.350 0.753 0.000 0.291 607 T C -0.706 174.179 174.700 0.308 0.000 1.045 607 T CA -1.066 61.189 62.100 0.257 0.000 1.015 607 T CB 1.954 70.950 68.868 0.213 0.000 1.103 607 T HN 0.563 nan 8.240 nan 0.000 0.496 608 E N 1.314 121.642 120.200 0.213 0.000 2.167 608 E HA 0.533 5.335 4.350 0.753 0.000 0.284 608 E C -1.229 175.489 176.600 0.197 0.000 1.016 608 E CA -0.842 55.626 56.400 0.113 0.000 0.817 608 E CB 0.407 30.146 29.700 0.065 0.000 1.080 608 E HN 0.588 nan 8.360 nan 0.000 0.397 609 F N 1.850 121.818 119.950 0.030 0.000 2.662 609 F HA 0.413 5.391 4.527 0.751 0.000 0.312 609 F C -0.827 174.989 175.800 0.028 0.000 1.113 609 F CA -1.550 56.463 58.000 0.023 0.000 0.951 609 F CB 0.670 39.676 39.000 0.011 0.000 1.344 609 F HN 0.161 nan 8.300 nan 0.000 0.462 610 N N 2.159 120.989 118.700 0.217 0.000 2.402 610 N HA 0.102 5.294 4.740 0.753 0.000 0.252 610 N C 0.578 176.243 175.510 0.258 0.000 1.118 610 N CA -0.311 52.820 53.050 0.135 0.000 0.945 610 N CB 1.119 39.677 38.487 0.118 0.000 1.147 610 N HN 0.896 nan 8.380 nan 0.000 0.495 611 L N 4.376 125.678 121.223 0.131 0.000 2.127 611 L HA -0.041 4.751 4.340 0.753 0.000 0.211 611 L C 1.259 178.243 176.870 0.191 0.000 1.089 611 L CA 1.634 56.611 54.840 0.227 0.000 0.757 611 L CB -0.604 41.509 42.059 0.091 0.000 0.899 611 L HN 0.533 nan 8.230 nan 0.000 0.434 612 N N -0.359 118.426 118.700 0.142 0.000 2.381 612 N HA -0.127 5.065 4.740 0.753 0.000 0.182 612 N C 1.653 177.181 175.510 0.029 0.000 1.025 612 N CA 0.652 53.762 53.050 0.100 0.000 0.888 612 N CB -0.066 38.545 38.487 0.206 0.000 0.965 612 N HN 0.424 nan 8.380 nan 0.000 0.438 613 E N 0.440 120.694 120.200 0.090 0.000 2.106 613 E HA -0.044 4.758 4.350 0.753 0.000 0.192 613 E C 1.870 178.484 176.600 0.024 0.000 0.984 613 E CA 0.338 56.773 56.400 0.058 0.000 0.806 613 E CB -0.088 29.665 29.700 0.088 0.000 0.750 613 E HN 0.210 nan 8.360 nan 0.000 0.458 614 L N 0.755 122.013 121.223 0.059 0.000 2.046 614 L HA -0.153 4.639 4.340 0.753 0.000 0.208 614 L C 2.366 179.237 176.870 0.001 0.000 1.077 614 L CA 1.223 56.076 54.840 0.021 0.000 0.747 614 L CB -0.574 41.529 42.059 0.074 0.000 0.896 614 L HN 0.115 nan 8.230 nan 0.000 0.432 615 I N -1.221 119.328 120.570 -0.035 0.000 2.163 615 I HA -0.341 4.280 4.170 0.753 0.000 0.243 615 I C 2.758 178.796 176.117 -0.133 0.000 1.085 615 I CA 1.212 62.436 61.300 -0.127 0.000 1.347 615 I CB -0.349 37.420 38.000 -0.385 0.000 1.044 615 I HN 0.246 nan 8.210 nan 0.000 0.408 616 R N 1.199 121.601 120.500 -0.163 0.000 2.080 616 R HA -0.221 4.571 4.340 0.753 0.000 0.236 616 R C 2.205 178.508 176.300 0.005 0.000 1.137 616 R CA 1.987 58.051 56.100 -0.059 0.000 0.943 616 R CB -0.182 30.095 30.300 -0.037 0.000 0.846 616 R HN 0.393 nan 8.270 nan 0.000 0.431 617 E N -0.484 119.702 120.200 -0.022 0.000 2.097 617 E HA -0.212 4.590 4.350 0.753 0.000 0.196 617 E C 1.956 178.521 176.600 -0.058 0.000 1.000 617 E CA 1.723 58.096 56.400 -0.045 0.000 0.804 617 E CB -0.035 29.632 29.700 -0.056 0.000 0.740 617 E HN 0.199 nan 8.360 nan 0.000 0.454 618 V N 0.502 120.413 119.914 -0.006 0.000 2.453 618 V HA -0.228 4.344 4.120 0.753 0.000 0.247 618 V C 1.981 178.129 176.094 0.090 0.000 1.048 618 V CA 1.569 63.898 62.300 0.049 0.000 1.049 618 V CB -0.525 31.383 31.823 0.141 0.000 0.672 618 V HN 0.303 nan 8.190 nan 0.000 0.457 619 Y N 1.066 121.326 120.300 -0.066 0.000 2.128 619 Y HA -0.252 4.748 4.550 0.750 0.000 0.284 619 Y C 2.336 178.119 175.900 -0.195 0.000 1.154 619 Y CA 1.969 59.931 58.100 -0.230 0.000 1.149 619 Y CB -0.510 37.712 38.460 -0.396 0.000 0.976 619 Y HN 0.066 nan 8.280 nan 0.000 0.505 620 V N 0.024 119.752 119.914 -0.310 0.000 2.427 620 V HA -0.257 4.315 4.120 0.753 0.000 0.248 620 V C 2.390 178.259 176.094 -0.375 0.000 1.051 620 V CA 1.585 63.661 62.300 -0.373 0.000 1.048 620 V CB -0.878 30.850 31.823 -0.158 0.000 0.666 620 V HN 0.450 nan 8.190 nan 0.000 0.456 621 L N -0.557 120.454 121.223 -0.354 0.000 2.042 621 L HA -0.105 4.687 4.340 0.753 0.000 0.210 621 L C 1.849 178.338 176.870 -0.635 0.000 1.076 621 L CA 2.213 56.751 54.840 -0.504 0.000 0.749 621 L CB -0.498 41.188 42.059 -0.621 0.000 0.893 621 L HN 0.311 nan 8.230 nan 0.000 0.432 622 F N -1.079 118.720 119.950 -0.252 0.000 2.695 622 F HA 0.144 5.127 4.527 0.760 0.000 0.303 622 F C 2.169 177.773 175.800 -0.326 0.000 1.091 622 F CA 0.241 58.106 58.000 -0.226 0.000 1.300 622 F CB -0.436 38.478 39.000 -0.142 0.000 1.071 622 F HN 0.199 nan 8.300 nan 0.000 0.578 623 E N 1.302 121.242 120.200 -0.435 0.000 2.070 623 E HA -0.306 4.496 4.350 0.753 0.000 0.197 623 E C 2.132 178.589 176.600 -0.238 0.000 1.004 623 E CA 1.846 57.898 56.400 -0.581 0.000 0.805 623 E CB -0.120 29.066 29.700 -0.856 0.000 0.744 623 E HN 0.576 nan 8.360 nan 0.000 0.451 624 E N 0.654 120.750 120.200 -0.174 0.000 2.070 624 E HA -0.295 4.507 4.350 0.753 0.000 0.197 624 E C 2.171 178.749 176.600 -0.038 0.000 1.004 624 E CA 1.760 58.106 56.400 -0.089 0.000 0.805 624 E CB -0.109 29.541 29.700 -0.084 0.000 0.744 624 E HN 0.157 nan 8.360 nan 0.000 0.451 625 K N 0.395 120.789 120.400 -0.009 0.000 2.026 625 K HA -0.150 4.622 4.320 0.753 0.000 0.208 625 K C 2.215 178.835 176.600 0.035 0.000 1.048 625 K CA 1.570 57.878 56.287 0.035 0.000 0.929 625 K CB -0.216 32.343 32.500 0.099 0.000 0.713 625 K HN 0.165 nan 8.250 nan 0.000 0.439 626 I N 1.000 121.593 120.570 0.038 0.000 2.151 626 I HA -0.329 4.292 4.170 0.753 0.000 0.243 626 I C 2.620 178.776 176.117 0.064 0.000 1.080 626 I CA 1.476 62.815 61.300 0.064 0.000 1.339 626 I CB -0.212 37.840 38.000 0.087 0.000 1.039 626 I HN 0.214 nan 8.210 nan 0.000 0.409 627 R N 0.361 120.883 120.500 0.037 0.000 2.073 627 R HA -0.182 4.610 4.340 0.753 0.000 0.234 627 R C 2.420 178.740 176.300 0.032 0.000 1.134 627 R CA 1.140 57.264 56.100 0.041 0.000 0.952 627 R CB -0.370 29.941 30.300 0.019 0.000 0.850 627 R HN 0.257 nan 8.270 nan 0.000 0.433 628 K N 1.047 121.459 120.400 0.019 0.000 2.063 628 K HA -0.136 4.636 4.320 0.753 0.000 0.208 628 K C 1.808 178.421 176.600 0.022 0.000 1.048 628 K CA 1.564 57.861 56.287 0.016 0.000 0.928 628 K CB -0.033 32.473 32.500 0.010 0.000 0.713 628 K HN 0.183 nan 8.250 nan 0.000 0.442 629 M N 0.461 120.077 119.600 0.027 0.000 2.659 629 M HA -0.059 4.873 4.480 0.753 0.000 0.243 629 M C 0.208 176.529 176.300 0.035 0.000 1.111 629 M CA 0.252 55.568 55.300 0.027 0.000 1.070 629 M CB -0.335 32.280 32.600 0.024 0.000 1.525 629 M HN 0.146 nan 8.290 nan 0.000 0.517 630 N N 1.654 120.381 118.700 0.045 0.000 2.727 630 N HA -0.174 5.018 4.740 0.753 0.000 0.249 630 N C -1.047 174.505 175.510 0.069 0.000 1.048 630 N CA 0.440 53.522 53.050 0.054 0.000 0.714 630 N CB -1.153 37.358 38.487 0.041 0.000 0.959 630 N HN 0.420 nan 8.380 nan 0.000 0.544 631 I N 0.111 120.734 120.570 0.088 0.000 2.395 631 I HA 0.091 4.713 4.170 0.753 0.000 0.289 631 I C 0.582 176.797 176.117 0.163 0.000 1.023 631 I CA -0.618 60.750 61.300 0.113 0.000 1.350 631 I CB 0.808 38.879 38.000 0.118 0.000 1.409 631 I HN 0.171 nan 8.210 nan 0.000 0.507 632 D N 7.128 127.621 120.400 0.154 0.000 2.352 632 D HA 0.091 5.183 4.640 0.753 0.000 0.245 632 D C -1.010 175.424 176.300 0.223 0.000 1.224 632 D CA -0.025 54.077 54.000 0.169 0.000 0.879 632 D CB 0.336 41.212 40.800 0.127 0.000 1.057 632 D HN 0.185 nan 8.370 nan 0.000 0.491 633 F N 4.437 124.458 119.950 0.119 0.000 2.420 633 F HA 0.424 5.412 4.527 0.769 0.000 0.342 633 F C -0.797 175.041 175.800 0.064 0.000 1.113 633 F CA -0.977 57.095 58.000 0.121 0.000 1.059 633 F CB 1.030 40.139 39.000 0.182 0.000 1.128 633 F HN 0.364 nan 8.300 nan 0.000 0.475 634 C N 7.945 126.865 119.300 -0.632 0.000 2.482 634 C HA 0.694 5.606 4.460 0.753 0.000 0.317 634 C C -1.605 173.030 174.990 -0.592 0.000 1.197 634 C CA -0.809 57.964 59.018 -0.409 0.000 1.432 634 C CB 0.109 27.729 27.740 -0.201 0.000 2.062 634 C HN 0.775 nan 8.230 nan 0.000 0.471 635 F N 4.832 124.568 119.950 -0.356 0.000 2.507 635 F HA 0.736 5.711 4.527 0.746 0.000 0.325 635 F C -0.378 175.358 175.800 -0.106 0.000 1.116 635 F CA -0.397 57.493 58.000 -0.185 0.000 0.930 635 F CB 1.280 40.304 39.000 0.042 0.000 1.146 635 F HN 0.703 nan 8.300 nan 0.000 0.447 636 E N 3.183 122.827 120.200 -0.928 0.000 2.314 636 E HA 0.435 5.237 4.350 0.753 0.000 0.272 636 E C -1.390 174.637 176.600 -0.955 0.000 0.884 636 E CA -1.056 54.838 56.400 -0.843 0.000 0.753 636 E CB 2.522 31.977 29.700 -0.409 0.000 1.213 636 E HN 0.586 nan 8.360 nan 0.000 0.432 637 T N 0.428 114.564 114.554 -0.697 0.000 2.933 637 T HA 0.151 4.953 4.350 0.753 0.000 0.305 637 T C -0.559 174.015 174.700 -0.211 0.000 1.092 637 T CA -0.659 61.223 62.100 -0.362 0.000 1.008 637 T CB 1.079 69.826 68.868 -0.201 0.000 1.102 637 T HN 0.557 nan 8.240 nan 0.000 0.469 638 D N 2.651 122.966 120.400 -0.141 0.000 2.340 638 D HA 0.132 5.224 4.640 0.753 0.000 0.220 638 D C 0.300 176.551 176.300 -0.082 0.000 1.039 638 D CA 0.164 54.097 54.000 -0.112 0.000 0.866 638 D CB 0.136 40.872 40.800 -0.107 0.000 0.913 638 D HN 0.315 nan 8.370 nan 0.000 0.523 639 N N 0.309 118.972 118.700 -0.061 0.000 2.599 639 N HA 0.044 5.236 4.740 0.753 0.000 0.283 639 N C 0.075 175.588 175.510 0.006 0.000 1.160 639 N CA -0.297 52.734 53.050 -0.032 0.000 0.869 639 N CB 1.453 39.919 38.487 -0.035 0.000 1.448 639 N HN -0.119 nan 8.380 nan 0.000 0.535 640 E N 0.773 120.983 120.200 0.016 0.000 2.085 640 E HA -0.173 4.629 4.350 0.753 0.000 0.194 640 E C -0.493 176.149 176.600 0.070 0.000 0.994 640 E CA 1.043 57.478 56.400 0.059 0.000 0.801 640 E CB 0.173 29.902 29.700 0.048 0.000 0.743 640 E HN 0.494 nan 8.360 nan 0.000 0.453 641 D N 0.482 120.906 120.400 0.041 0.000 2.441 641 D HA 0.111 5.203 4.640 0.753 0.000 0.221 641 D C -1.357 174.956 176.300 0.023 0.000 1.156 641 D CA -0.200 53.822 54.000 0.037 0.000 0.896 641 D CB 0.494 41.309 40.800 0.026 0.000 1.028 641 D HN -0.109 nan 8.370 nan 0.000 0.509 642 L N 5.053 126.293 121.223 0.030 0.000 2.504 642 L HA 0.362 5.154 4.340 0.753 0.000 0.249 642 L C -0.322 176.527 176.870 -0.036 0.000 1.120 642 L CA -0.505 54.339 54.840 0.007 0.000 0.997 642 L CB 0.008 42.089 42.059 0.035 0.000 1.349 642 L HN 0.148 nan 8.230 nan 0.000 0.439 643 R N 2.273 122.744 120.500 -0.048 0.000 2.389 643 R HA 0.601 5.393 4.340 0.753 0.000 0.295 643 R C -0.649 175.562 176.300 -0.149 0.000 1.075 643 R CA -0.142 55.900 56.100 -0.098 0.000 1.005 643 R CB 1.398 31.669 30.300 -0.048 0.000 0.987 643 R HN 0.418 nan 8.270 nan 0.000 0.452 644 V N -1.196 118.536 119.914 -0.304 0.000 3.049 644 V HA 0.468 5.040 4.120 0.753 0.000 0.309 644 V C -0.564 175.311 176.094 -0.365 0.000 1.148 644 V CA -1.074 61.038 62.300 -0.313 0.000 0.990 644 V CB 2.435 34.030 31.823 -0.380 0.000 1.039 644 V HN 0.748 nan 8.190 nan 0.000 0.430 645 E N 1.514 121.633 120.200 -0.135 0.000 2.113 645 E HA 0.782 5.584 4.350 0.753 0.000 0.273 645 E C -0.444 176.199 176.600 0.071 0.000 0.924 645 E CA -0.147 56.256 56.400 0.005 0.000 0.764 645 E CB 1.497 31.279 29.700 0.136 0.000 1.104 645 E HN 1.365 nan 8.360 nan 0.000 0.406 646 A N 3.864 126.676 122.820 -0.013 0.000 2.564 646 A HA 0.254 5.026 4.320 0.753 0.000 0.291 646 A C -1.564 175.785 177.584 -0.391 0.000 1.102 646 A CA -0.833 51.025 52.037 -0.299 0.000 0.660 646 A CB 1.406 20.409 19.000 0.006 0.000 1.283 646 A HN 0.617 nan 8.150 nan 0.000 0.430 647 D N 0.478 120.559 120.400 -0.531 0.000 2.393 647 D HA 0.177 5.269 4.640 0.753 0.000 0.232 647 D C 1.140 177.391 176.300 -0.082 0.000 1.192 647 D CA -0.221 53.620 54.000 -0.265 0.000 0.882 647 D CB 0.569 41.265 40.800 -0.172 0.000 1.038 647 D HN 0.554 nan 8.370 nan 0.000 0.499 648 R N 2.222 122.607 120.500 -0.191 0.000 2.091 648 R HA -0.143 4.649 4.340 0.753 0.000 0.238 648 R C 1.304 177.402 176.300 -0.337 0.000 1.136 648 R CA 1.755 57.498 56.100 -0.595 0.000 0.959 648 R CB -0.008 29.788 30.300 -0.840 0.000 0.856 648 R HN 0.421 nan 8.270 nan 0.000 0.437 649 T N 0.891 115.327 114.554 -0.196 0.000 2.708 649 T HA -0.097 4.705 4.350 0.753 0.000 0.266 649 T C 1.832 176.481 174.700 -0.085 0.000 1.037 649 T CA 1.045 63.072 62.100 -0.122 0.000 1.146 649 T CB -0.115 68.710 68.868 -0.072 0.000 0.865 649 T HN 0.201 nan 8.240 nan 0.000 0.435 650 R N 0.753 121.221 120.500 -0.053 0.000 2.073 650 R HA 0.135 4.927 4.340 0.753 0.000 0.229 650 R C 2.406 178.651 176.300 -0.092 0.000 1.120 650 R CA 0.661 56.746 56.100 -0.025 0.000 0.967 650 R CB -0.944 29.397 30.300 0.070 0.000 0.862 650 R HN 0.366 nan 8.270 nan 0.000 0.436 651 I N 1.271 121.753 120.570 -0.146 0.000 2.226 651 I HA -0.230 4.392 4.170 0.753 0.000 0.245 651 I C 2.309 178.367 176.117 -0.099 0.000 1.100 651 I CA 1.109 62.289 61.300 -0.199 0.000 1.374 651 I CB -0.914 37.024 38.000 -0.103 0.000 1.057 651 I HN 0.179 nan 8.210 nan 0.000 0.413 652 K N 0.719 121.068 120.400 -0.085 0.000 2.032 652 K HA -0.267 4.505 4.320 0.753 0.000 0.209 652 K C 2.199 178.788 176.600 -0.019 0.000 1.048 652 K CA 1.793 58.049 56.287 -0.050 0.000 0.927 652 K CB -0.135 32.309 32.500 -0.094 0.000 0.712 652 K HN 0.306 nan 8.250 nan 0.000 0.441 653 Q N 0.280 120.059 119.800 -0.035 0.000 2.077 653 Q HA -0.180 4.612 4.340 0.753 0.000 0.206 653 Q C 1.951 177.947 176.000 -0.006 0.000 0.989 653 Q CA 1.978 57.773 55.803 -0.014 0.000 0.853 653 Q CB 0.026 28.752 28.738 -0.018 0.000 0.907 653 Q HN 0.202 nan 8.270 nan 0.000 0.418 654 V N 1.016 120.901 119.914 -0.048 0.000 2.255 654 V HA -0.313 4.258 4.120 0.753 0.000 0.247 654 V C 2.367 178.483 176.094 0.036 0.000 1.051 654 V CA 1.872 64.138 62.300 -0.056 0.000 1.018 654 V CB -0.625 31.051 31.823 -0.245 0.000 0.641 654 V HN 0.386 nan 8.190 nan 0.000 0.445 655 L N -0.742 120.531 121.223 0.083 0.000 2.046 655 L HA -0.188 4.604 4.340 0.753 0.000 0.208 655 L C 2.369 179.321 176.870 0.135 0.000 1.077 655 L CA 1.641 56.577 54.840 0.160 0.000 0.747 655 L CB -0.615 41.553 42.059 0.180 0.000 0.896 655 L HN 0.246 nan 8.230 nan 0.000 0.432 656 I N 0.064 120.716 120.570 0.135 0.000 2.118 656 I HA -0.368 4.254 4.170 0.753 0.000 0.241 656 I C 2.340 178.530 176.117 0.121 0.000 1.070 656 I CA 1.859 63.291 61.300 0.220 0.000 1.327 656 I CB -0.449 37.658 38.000 0.179 0.000 1.034 656 I HN 0.339 nan 8.210 nan 0.000 0.405 657 N N 0.836 119.566 118.700 0.049 0.000 2.069 657 N HA -0.160 5.032 4.740 0.753 0.000 0.191 657 N C 1.841 177.290 175.510 -0.101 0.000 1.031 657 N CA 1.333 54.370 53.050 -0.022 0.000 0.852 657 N CB -0.165 38.312 38.487 -0.016 0.000 1.018 657 N HN 0.219 nan 8.380 nan 0.000 0.423 658 L N -0.529 120.654 121.223 -0.067 0.000 2.083 658 L HA -0.138 4.654 4.340 0.753 0.000 0.209 658 L C 2.072 178.857 176.870 -0.142 0.000 1.083 658 L CA 0.776 55.539 54.840 -0.130 0.000 0.752 658 L CB -0.480 41.587 42.059 0.013 0.000 0.899 658 L HN 0.117 nan 8.230 nan 0.000 0.433 659 V N -0.616 119.234 119.914 -0.106 0.000 2.379 659 V HA -0.280 4.292 4.120 0.753 0.000 0.245 659 V C 2.416 178.227 176.094 -0.471 0.000 1.044 659 V CA 1.585 63.769 62.300 -0.193 0.000 1.036 659 V CB -0.477 31.307 31.823 -0.064 0.000 0.664 659 V HN 0.451 nan 8.190 nan 0.000 0.453 660 Q N 0.455 119.899 119.800 -0.594 0.000 2.061 660 Q HA -0.249 4.543 4.340 0.753 0.000 0.204 660 Q C 2.197 178.004 176.000 -0.321 0.000 0.984 660 Q CA 2.235 57.696 55.803 -0.570 0.000 0.846 660 Q CB -0.105 28.456 28.738 -0.296 0.000 0.902 660 Q HN 0.652 nan 8.270 nan 0.000 0.421 661 N N 0.028 118.572 118.700 -0.261 0.000 2.142 661 N HA -0.132 5.060 4.740 0.753 0.000 0.186 661 N C 1.516 176.902 175.510 -0.206 0.000 1.023 661 N CA 1.346 54.257 53.050 -0.232 0.000 0.852 661 N CB -0.544 37.753 38.487 -0.316 0.000 0.998 661 N HN 0.352 nan 8.380 nan 0.000 0.424 662 A N 1.137 123.834 122.820 -0.205 0.000 1.902 662 A HA -0.059 4.713 4.320 0.753 0.000 0.217 662 A C 2.329 179.830 177.584 -0.138 0.000 1.181 662 A CA 0.901 52.848 52.037 -0.150 0.000 0.623 662 A CB -0.692 18.249 19.000 -0.098 0.000 0.818 662 A HN 0.207 nan 8.150 nan 0.000 0.443 663 I N -0.291 120.182 120.570 -0.161 0.000 2.179 663 I HA -0.276 4.346 4.170 0.753 0.000 0.242 663 I C 2.495 178.549 176.117 -0.106 0.000 1.088 663 I CA 1.722 62.944 61.300 -0.130 0.000 1.357 663 I CB -0.378 37.512 38.000 -0.183 0.000 1.051 663 I HN 0.421 nan 8.210 nan 0.000 0.409 664 E N 0.670 120.797 120.200 -0.122 0.000 2.106 664 E HA -0.170 4.632 4.350 0.753 0.000 0.192 664 E C 2.302 178.854 176.600 -0.079 0.000 0.984 664 E CA 1.213 57.559 56.400 -0.090 0.000 0.806 664 E CB -0.148 29.498 29.700 -0.091 0.000 0.750 664 E HN 0.535 nan 8.360 nan 0.000 0.458 665 A N 0.624 123.387 122.820 -0.094 0.000 1.898 665 A HA -0.097 4.675 4.320 0.753 0.000 0.214 665 A C 2.322 179.850 177.584 -0.093 0.000 1.183 665 A CA 1.520 53.505 52.037 -0.086 0.000 0.622 665 A CB -0.579 18.369 19.000 -0.087 0.000 0.824 665 A HN 0.181 nan 8.150 nan 0.000 0.444 666 T N -1.233 113.254 114.554 -0.111 0.000 2.857 666 T HA 0.334 5.136 4.350 0.753 0.000 0.266 666 T C 1.181 175.841 174.700 -0.066 0.000 1.048 666 T CA 1.838 63.871 62.100 -0.111 0.000 1.139 666 T CB -0.767 68.019 68.868 -0.137 0.000 0.874 666 T HN 1.624 nan 8.240 nan 0.000 0.455 667 G N 0.995 109.764 108.800 -0.052 0.000 2.752 667 G HA2 -0.257 4.155 3.960 0.753 0.000 0.234 667 G HA3 -0.257 4.155 3.960 0.753 0.000 0.234 667 G C -0.350 174.542 174.900 -0.014 0.000 1.367 667 G CA 0.015 45.096 45.100 -0.031 0.000 0.879 667 G HN 0.706 nan 8.290 nan 0.000 0.563 668 E N 0.991 121.187 120.200 -0.006 0.000 2.502 668 E HA 0.226 5.028 4.350 0.753 0.000 0.261 668 E C 1.342 177.948 176.600 0.010 0.000 0.974 668 E CA 0.998 57.401 56.400 0.005 0.000 0.936 668 E CB -0.022 29.681 29.700 0.005 0.000 0.926 668 E HN 0.777 nan 8.360 nan 0.000 0.459 669 N N 1.629 120.342 118.700 0.022 0.000 2.741 669 N HA -0.179 5.013 4.740 0.753 0.000 0.251 669 N C 0.184 175.712 175.510 0.031 0.000 1.112 669 N CA 1.056 54.124 53.050 0.030 0.000 0.750 669 N CB -1.713 36.789 38.487 0.025 0.000 1.119 669 N HN 0.556 nan 8.380 nan 0.000 0.561 670 G N -0.173 108.640 108.800 0.022 0.000 2.504 670 G HA2 0.553 4.965 3.960 0.753 0.000 0.257 670 G HA3 0.553 4.965 3.960 0.753 0.000 0.257 670 G C -0.114 174.811 174.900 0.040 0.000 1.451 670 G CA -0.235 44.868 45.100 0.006 0.000 1.059 670 G HN 0.165 nan 8.290 nan 0.000 0.550 671 K N -0.892 119.514 120.400 0.011 0.000 2.543 671 K HA 0.471 5.243 4.320 0.753 0.000 0.255 671 K C -1.642 174.972 176.600 0.024 0.000 0.934 671 K CA -0.459 55.887 56.287 0.099 0.000 0.810 671 K CB 2.568 35.221 32.500 0.255 0.000 1.315 671 K HN 0.306 nan 8.250 nan 0.000 0.433 672 I N 1.952 122.602 120.570 0.133 0.000 2.533 672 I HA 0.353 4.975 4.170 0.753 0.000 0.290 672 I C -1.013 175.143 176.117 0.065 0.000 1.056 672 I CA -0.711 60.652 61.300 0.104 0.000 1.057 672 I CB 2.343 40.434 38.000 0.152 0.000 1.240 672 I HN 0.415 nan 8.210 nan 0.000 0.423 673 K N 6.943 127.473 120.400 0.217 0.000 2.397 673 K HA 0.686 5.458 4.320 0.753 0.000 0.253 673 K C -1.570 175.034 176.600 0.007 0.000 0.932 673 K CA -0.483 55.801 56.287 -0.005 0.000 0.795 673 K CB 1.735 34.262 32.500 0.044 0.000 1.159 673 K HN 0.513 nan 8.250 nan 0.000 0.424 674 I N 2.876 123.394 120.570 -0.088 0.000 2.404 674 I HA 0.320 4.942 4.170 0.753 0.000 0.293 674 I C -0.464 175.723 176.117 0.117 0.000 0.992 674 I CA -0.745 60.608 61.300 0.088 0.000 1.149 674 I CB 2.243 40.368 38.000 0.209 0.000 1.315 674 I HN 0.543 nan 8.210 nan 0.000 0.446 675 T N 3.591 118.174 114.554 0.049 0.000 2.876 675 T HA 0.508 5.310 4.350 0.753 0.000 0.289 675 T C -0.433 174.269 174.700 0.004 0.000 1.014 675 T CA -0.733 61.343 62.100 -0.040 0.000 0.986 675 T CB 1.736 70.542 68.868 -0.103 0.000 1.021 675 T HN 0.705 nan 8.240 nan 0.000 0.458 676 S N 2.198 117.902 115.700 0.007 0.000 2.526 676 S HA 0.732 5.654 4.470 0.753 0.000 0.293 676 S C -1.139 173.435 174.600 -0.043 0.000 1.092 676 S CA -0.924 57.286 58.200 0.017 0.000 0.980 676 S CB 1.971 65.268 63.200 0.163 0.000 1.048 676 S HN 0.665 nan 8.310 nan 0.000 0.483 677 E N 1.058 121.224 120.200 -0.056 0.000 2.246 677 E HA 0.244 5.046 4.350 0.753 0.000 0.266 677 E C -1.810 174.754 176.600 -0.059 0.000 0.880 677 E CA -0.677 55.684 56.400 -0.066 0.000 0.762 677 E CB 1.779 31.439 29.700 -0.067 0.000 1.180 677 E HN 0.658 nan 8.360 nan 0.000 0.416 678 D N 3.605 123.958 120.400 -0.079 0.000 2.352 678 D HA 0.136 5.228 4.640 0.753 0.000 0.245 678 D C -0.510 175.692 176.300 -0.163 0.000 1.224 678 D CA 0.129 54.070 54.000 -0.098 0.000 0.879 678 D CB 0.507 41.243 40.800 -0.106 0.000 1.057 678 D HN 0.443 nan 8.370 nan 0.000 0.491 679 M N 4.384 123.922 119.600 -0.103 0.000 3.109 679 M HA 0.112 5.044 4.480 0.753 0.000 0.274 679 M C -0.354 175.986 176.300 0.067 0.000 1.171 679 M CA -0.595 54.653 55.300 -0.086 0.000 0.856 679 M CB 0.408 33.032 32.600 0.039 0.000 1.335 679 M HN 0.374 nan 8.290 nan 0.000 0.531 680 Y N -1.648 118.660 120.300 0.014 0.000 2.765 680 Y HA -0.469 4.533 4.550 0.754 0.000 0.475 680 Y C 2.127 178.038 175.900 0.017 0.000 1.140 680 Y CA 2.468 60.576 58.100 0.013 0.000 2.801 680 Y CB -1.604 36.864 38.460 0.013 0.000 1.100 680 Y HN 0.517 nan 8.280 nan 0.000 0.598 681 T N -0.980 113.705 114.554 0.219 0.000 3.023 681 T HA 0.320 5.122 4.350 0.753 0.000 0.253 681 T C 0.076 174.839 174.700 0.106 0.000 1.038 681 T CA 0.446 62.624 62.100 0.129 0.000 0.962 681 T CB 0.467 69.397 68.868 0.103 0.000 1.018 681 T HN 0.649 nan 8.240 nan 0.000 0.521 682 K N 0.676 121.142 120.400 0.110 0.000 2.512 682 K HA 0.693 5.465 4.320 0.753 0.000 0.263 682 K C -1.264 175.379 176.600 0.072 0.000 0.966 682 K CA -1.032 55.315 56.287 0.099 0.000 0.851 682 K CB 2.525 35.096 32.500 0.118 0.000 1.395 682 K HN 0.044 nan 8.250 nan 0.000 0.440 683 V N -1.543 118.413 119.914 0.071 0.000 2.815 683 V HA 0.692 5.264 4.120 0.753 0.000 0.314 683 V C -0.732 175.380 176.094 0.030 0.000 1.064 683 V CA -1.039 61.282 62.300 0.036 0.000 0.952 683 V CB 1.635 33.473 31.823 0.024 0.000 1.020 683 V HN 0.951 nan 8.190 nan 0.000 0.439 684 R N 1.935 122.414 120.500 -0.034 0.000 2.599 684 R HA 0.822 5.613 4.340 0.753 0.000 0.295 684 R C -1.975 174.170 176.300 -0.258 0.000 0.963 684 R CA -0.521 55.511 56.100 -0.113 0.000 0.883 684 R CB 2.256 32.534 30.300 -0.036 0.000 1.171 684 R HN 0.744 nan 8.270 nan 0.000 0.450 685 V N 2.814 122.384 119.914 -0.573 0.000 2.540 685 V HA 0.433 5.005 4.120 0.753 0.000 0.302 685 V C -0.636 175.153 176.094 -0.508 0.000 1.035 685 V CA -0.648 61.293 62.300 -0.598 0.000 0.873 685 V CB 1.999 33.216 31.823 -1.010 0.000 0.992 685 V HN 0.810 nan 8.190 nan 0.000 0.428 686 S N 3.303 118.860 115.700 -0.239 0.000 2.502 686 S HA 0.721 5.643 4.470 0.753 0.000 0.304 686 S C -0.619 173.978 174.600 -0.006 0.000 1.097 686 S CA -0.586 57.531 58.200 -0.139 0.000 1.045 686 S CB 1.892 65.031 63.200 -0.103 0.000 1.019 686 S HN 0.457 nan 8.310 nan 0.000 0.481 687 V N 3.601 123.561 119.914 0.077 0.000 2.409 687 V HA 0.446 5.018 4.120 0.753 0.000 0.290 687 V C -0.939 175.290 176.094 0.225 0.000 1.017 687 V CA -0.685 61.704 62.300 0.148 0.000 0.841 687 V CB 0.933 32.839 31.823 0.139 0.000 1.003 687 V HN 0.945 nan 8.190 nan 0.000 0.426 688 W N 7.281 128.593 121.300 0.019 0.000 2.606 688 W HA 0.707 5.362 4.660 -0.008 0.000 0.332 688 W C -0.447 176.086 176.519 0.023 0.000 1.052 688 W CA -0.339 57.017 57.345 0.019 0.000 1.223 688 W CB 1.474 30.918 29.460 -0.026 0.000 1.383 688 W HN 0.658 nan 8.180 nan 0.000 0.524 689 N N 3.415 121.534 118.700 -0.968 0.000 2.235 689 N HA 0.334 5.525 4.740 0.753 0.000 0.293 689 N C -1.171 173.372 175.510 -1.612 0.000 1.083 689 N CA -0.659 51.773 53.050 -1.031 0.000 0.801 689 N CB 1.685 39.916 38.487 -0.427 0.000 1.559 689 N HN 0.437 nan 8.380 nan 0.000 0.472 690 S N 0.292 115.188 115.700 -1.341 0.000 2.562 690 S HA 0.665 5.587 4.470 0.753 0.000 0.281 690 S C 0.704 175.091 174.600 -0.355 0.000 1.333 690 S CA 0.439 58.239 58.200 -0.665 0.000 1.052 690 S CB 0.486 63.550 63.200 -0.228 0.000 0.884 690 S HN 1.208 nan 8.310 nan 0.000 0.506 691 G N 1.346 110.025 108.800 -0.202 0.000 2.369 691 G HA2 0.338 4.750 3.960 0.753 0.000 0.293 691 G HA3 0.338 4.750 3.960 0.753 0.000 0.293 691 G C -3.527 171.324 174.900 -0.081 0.000 1.301 691 G CA -0.747 44.277 45.100 -0.127 0.000 0.913 691 G HN 0.714 nan 8.290 nan 0.000 0.540 692 P HA 0.360 nan 4.420 nan 0.000 0.275 692 P C -2.407 174.875 177.300 -0.030 0.000 1.228 692 P CA -0.917 62.164 63.100 -0.032 0.000 0.786 692 P CB 0.600 32.285 31.700 -0.026 0.000 0.927 693 P HA 0.229 nan 4.420 nan 0.000 0.272 693 P C -0.109 177.179 177.300 -0.019 0.000 1.230 693 P CA -0.045 63.045 63.100 -0.015 0.000 0.788 693 P CB 0.721 32.419 31.700 -0.003 0.000 0.949 694 I N 2.818 123.372 120.570 -0.027 0.000 2.371 694 I HA 0.173 4.795 4.170 0.753 0.000 0.290 694 I C -1.964 174.136 176.117 -0.029 0.000 1.028 694 I CA -2.423 58.859 61.300 -0.029 0.000 1.345 694 I CB 0.480 38.453 38.000 -0.045 0.000 1.407 694 I HN 0.125 nan 8.210 nan 0.000 0.501 695 P HA -0.040 nan 4.420 nan 0.000 0.264 695 P C -0.413 176.870 177.300 -0.027 0.000 1.193 695 P CA -0.026 63.059 63.100 -0.025 0.000 0.763 695 P CB 0.348 32.031 31.700 -0.029 0.000 0.810 696 E N 3.326 123.515 120.200 -0.018 0.000 2.161 696 E HA -0.043 4.759 4.350 0.753 0.000 0.263 696 E C 0.741 177.329 176.600 -0.019 0.000 1.185 696 E CA 0.376 56.768 56.400 -0.012 0.000 0.938 696 E CB -0.133 29.565 29.700 -0.002 0.000 1.023 696 E HN 0.605 nan 8.360 nan 0.000 0.433 697 E N 2.318 122.502 120.200 -0.028 0.000 1.111 697 E HA -0.122 4.680 4.350 0.753 0.000 0.206 697 E C 0.204 176.763 176.600 -0.069 0.000 1.028 697 E CA -0.287 56.087 56.400 -0.044 0.000 0.885 697 E CB -0.649 29.023 29.700 -0.047 0.000 4.892 697 E HN 0.402 nan 8.360 nan 0.000 0.590 698 L N 1.424 122.606 121.223 -0.069 0.000 2.693 698 L HA 0.379 5.170 4.340 0.753 0.000 0.235 698 L C 1.757 178.582 176.870 -0.075 0.000 1.127 698 L CA 0.691 55.476 54.840 -0.092 0.000 0.914 698 L CB -0.214 41.790 42.059 -0.091 0.000 1.193 698 L HN 0.165 nan 8.230 nan 0.000 0.502 699 K N -0.007 120.371 120.400 -0.038 0.000 2.063 699 K HA -0.219 4.553 4.320 0.753 0.000 0.208 699 K C 1.600 178.242 176.600 0.070 0.000 1.048 699 K CA 1.611 57.895 56.287 -0.005 0.000 0.928 699 K CB 0.393 32.911 32.500 0.029 0.000 0.713 699 K HN 0.221 nan 8.250 nan 0.000 0.442 700 E N 0.488 120.740 120.200 0.086 0.000 2.030 700 E HA -0.073 4.729 4.350 0.753 0.000 0.189 700 E C 1.778 178.447 176.600 0.115 0.000 0.974 700 E CA 0.814 57.315 56.400 0.168 0.000 0.807 700 E CB 0.090 29.858 29.700 0.113 0.000 0.771 700 E HN 0.067 nan 8.360 nan 0.000 0.451 701 K N 0.648 121.051 120.400 0.004 0.000 2.163 701 K HA -0.242 4.530 4.320 0.753 0.000 0.210 701 K C 2.039 178.607 176.600 -0.054 0.000 1.048 701 K CA 1.577 57.824 56.287 -0.067 0.000 0.928 701 K CB -0.358 32.021 32.500 -0.201 0.000 0.716 701 K HN 0.178 nan 8.250 nan 0.000 0.459 702 I N 0.072 120.569 120.570 -0.122 0.000 2.423 702 I HA -0.255 4.367 4.170 0.753 0.000 0.254 702 I C 0.836 176.797 176.117 -0.260 0.000 1.151 702 I CA 1.146 62.316 61.300 -0.218 0.000 1.421 702 I CB 0.078 37.875 38.000 -0.339 0.000 1.079 702 I HN 0.162 nan 8.210 nan 0.000 0.431 703 F N 0.022 120.055 119.950 0.139 0.000 2.727 703 F HA 0.130 5.107 4.527 0.750 0.000 0.302 703 F C 1.651 177.530 175.800 0.131 0.000 1.097 703 F CA -0.203 57.884 58.000 0.145 0.000 1.330 703 F CB -0.585 38.508 39.000 0.155 0.000 1.084 703 F HN -0.006 nan 8.300 nan 0.000 0.578 704 S N 1.355 117.203 115.700 0.246 0.000 2.645 704 S HA 0.269 5.191 4.470 0.753 0.000 0.266 704 S C -1.691 173.045 174.600 0.226 0.000 1.258 704 S CA -1.042 57.291 58.200 0.221 0.000 0.990 704 S CB 0.863 64.177 63.200 0.191 0.000 0.967 704 S HN -0.022 nan 8.310 nan 0.000 0.556 705 P HA 0.169 nan 4.420 nan 0.000 0.256 705 P C -0.117 177.312 177.300 0.215 0.000 1.335 705 P CA -0.298 62.908 63.100 0.178 0.000 0.808 705 P CB -0.540 31.236 31.700 0.125 0.000 1.305 706 F N 1.775 121.792 119.950 0.112 0.000 2.545 706 F HA 0.290 5.269 4.527 0.753 0.000 0.348 706 F C 0.007 175.921 175.800 0.189 0.000 1.163 706 F CA 0.332 58.403 58.000 0.118 0.000 1.331 706 F CB 0.252 39.295 39.000 0.071 0.000 1.138 706 F HN -0.107 nan 8.300 nan 0.000 0.602 707 F N 4.469 124.088 119.950 -0.551 0.000 2.615 707 F HA 0.459 5.438 4.527 0.753 0.000 0.312 707 F C -1.189 174.339 175.800 -0.453 0.000 1.119 707 F CA -0.311 57.507 58.000 -0.303 0.000 0.979 707 F CB 1.504 40.399 39.000 -0.176 0.000 1.266 707 F HN 0.529 nan 8.300 nan 0.000 0.444 708 T N 2.182 116.084 114.554 -1.086 0.000 2.909 708 T HA 0.319 5.121 4.350 0.753 0.000 0.299 708 T C 0.746 174.829 174.700 -1.029 0.000 1.073 708 T CA 0.183 61.758 62.100 -0.875 0.000 0.999 708 T CB 1.534 70.227 68.868 -0.292 0.000 1.098 708 T HN 0.849 nan 8.240 nan 0.000 0.477 709 T N 1.272 115.463 114.554 -0.604 0.000 3.072 709 T HA 0.067 4.869 4.350 0.753 0.000 0.266 709 T C 1.538 176.125 174.700 -0.189 0.000 1.127 709 T CA 0.697 62.615 62.100 -0.303 0.000 1.107 709 T CB -0.244 68.571 68.868 -0.089 0.000 0.910 709 T HN 0.673 nan 8.240 nan 0.000 0.513 710 K N 1.099 121.389 120.400 -0.183 0.000 2.097 710 K HA -0.002 4.770 4.320 0.753 0.000 0.206 710 K C 0.728 177.270 176.600 -0.098 0.000 1.049 710 K CA 0.860 57.085 56.287 -0.103 0.000 0.933 710 K CB -0.462 32.000 32.500 -0.064 0.000 0.717 710 K HN 0.331 nan 8.250 nan 0.000 0.442 711 T N 3.067 117.535 114.554 -0.143 0.000 2.908 711 T HA -0.042 4.760 4.350 0.753 0.000 0.301 711 T C 0.160 174.821 174.700 -0.065 0.000 1.019 711 T CA 0.020 62.062 62.100 -0.097 0.000 1.152 711 T CB 0.581 69.381 68.868 -0.112 0.000 0.966 711 T HN 0.236 nan 8.240 nan 0.000 0.540 712 Q N 2.246 122.023 119.800 -0.038 0.000 2.212 712 Q HA 0.640 5.431 4.340 0.753 0.000 0.238 712 Q C 0.782 176.776 176.000 -0.011 0.000 0.955 712 Q CA -0.731 55.058 55.803 -0.022 0.000 0.906 712 Q CB 0.975 29.701 28.738 -0.020 0.000 1.215 712 Q HN 0.844 nan 8.270 nan 0.000 0.478 713 G N 0.102 108.901 108.800 -0.002 0.000 2.562 713 G HA2 -0.335 4.077 3.960 0.753 0.000 0.250 713 G HA3 -0.335 4.077 3.960 0.753 0.000 0.250 713 G C 0.253 175.166 174.900 0.022 0.000 1.269 713 G CA 0.123 45.226 45.100 0.005 0.000 0.919 713 G HN 0.817 nan 8.290 nan 0.000 0.574 714 T N 0.807 115.376 114.554 0.024 0.000 3.069 714 T HA 0.547 5.349 4.350 0.753 0.000 0.252 714 T C 1.073 175.806 174.700 0.055 0.000 1.053 714 T CA 2.022 64.147 62.100 0.042 0.000 0.964 714 T CB -1.031 67.855 68.868 0.030 0.000 1.005 714 T HN 2.645 nan 8.240 nan 0.000 0.532 715 G N 0.472 109.296 108.800 0.040 0.000 2.629 715 G HA2 -0.109 4.303 3.960 0.753 0.000 0.686 715 G HA3 -0.109 4.303 3.960 0.753 0.000 0.686 715 G C 0.142 175.049 174.900 0.011 0.000 1.232 715 G CA -0.469 44.659 45.100 0.047 0.000 0.803 715 G HN 0.260 nan 8.290 nan 0.000 0.638 716 L N 1.393 122.616 121.223 -0.001 0.000 2.554 716 L HA 0.304 5.096 4.340 0.753 0.000 0.226 716 L C 2.427 179.278 176.870 -0.032 0.000 1.137 716 L CA 0.879 55.690 54.840 -0.048 0.000 0.863 716 L CB -0.327 41.683 42.059 -0.081 0.000 0.985 716 L HN 2.042 nan 8.230 nan 0.000 0.451 717 G N 0.661 109.473 108.800 0.019 0.000 2.258 717 G HA2 -0.304 4.108 3.960 0.753 0.000 0.274 717 G HA3 -0.304 4.108 3.960 0.753 0.000 0.274 717 G C 0.829 175.765 174.900 0.060 0.000 1.021 717 G CA 0.526 45.648 45.100 0.037 0.000 0.798 717 G HN 0.394 nan 8.290 nan 0.000 0.507 718 L N -0.037 121.231 121.223 0.076 0.000 2.341 718 L HA 0.075 4.867 4.340 0.753 0.000 0.214 718 L C 2.794 179.829 176.870 0.276 0.000 1.115 718 L CA 1.210 56.154 54.840 0.173 0.000 0.820 718 L CB -0.218 41.887 42.059 0.077 0.000 0.944 718 L HN 0.405 nan 8.230 nan 0.000 0.452 719 S N 0.683 116.501 115.700 0.197 0.000 2.368 719 S HA -0.181 4.741 4.470 0.753 0.000 0.224 719 S C 1.963 176.653 174.600 0.151 0.000 1.029 719 S CA 1.091 59.408 58.200 0.195 0.000 0.988 719 S CB -0.106 63.188 63.200 0.157 0.000 0.838 719 S HN 0.309 nan 8.310 nan 0.000 0.462 720 I N 1.498 122.136 120.570 0.112 0.000 2.394 720 I HA -0.068 4.554 4.170 0.753 0.000 0.251 720 I C 2.271 178.433 176.117 0.075 0.000 1.136 720 I CA 0.923 62.271 61.300 0.080 0.000 1.425 720 I CB -0.938 37.095 38.000 0.055 0.000 1.079 720 I HN 0.411 nan 8.210 nan 0.000 0.425 721 C N 0.465 119.823 119.300 0.096 0.000 2.413 721 C HA -0.149 4.763 4.460 0.753 0.000 0.276 721 C C 2.892 177.916 174.990 0.057 0.000 1.236 721 C CA 1.133 60.194 59.018 0.071 0.000 1.735 721 C CB -1.214 26.608 27.740 0.136 0.000 2.031 721 C HN 0.494 nan 8.230 nan 0.000 0.474 722 R N 1.241 121.816 120.500 0.125 0.000 2.092 722 R HA -0.147 4.645 4.340 0.753 0.000 0.231 722 R C 2.284 178.624 176.300 0.066 0.000 1.119 722 R CA 1.648 57.789 56.100 0.067 0.000 0.970 722 R CB -0.359 30.022 30.300 0.135 0.000 0.864 722 R HN 0.589 nan 8.270 nan 0.000 0.440 723 K N 0.641 121.091 120.400 0.084 0.000 2.009 723 K HA -0.166 4.606 4.320 0.753 0.000 0.210 723 K C 2.080 178.730 176.600 0.083 0.000 1.049 723 K CA 1.901 58.234 56.287 0.078 0.000 0.929 723 K CB -0.229 32.315 32.500 0.073 0.000 0.714 723 K HN 0.152 nan 8.250 nan 0.000 0.440 724 I N 1.179 121.794 120.570 0.075 0.000 2.099 724 I HA -0.310 4.312 4.170 0.753 0.000 0.239 724 I C 2.324 178.538 176.117 0.161 0.000 1.066 724 I CA 0.998 62.365 61.300 0.113 0.000 1.324 724 I CB -0.304 37.713 38.000 0.029 0.000 1.037 724 I HN 0.234 nan 8.210 nan 0.000 0.401 725 I N 0.489 121.062 120.570 0.005 0.000 2.202 725 I HA -0.210 4.412 4.170 0.753 0.000 0.242 725 I C 2.413 178.591 176.117 0.102 0.000 1.091 725 I CA 1.843 63.123 61.300 -0.032 0.000 1.368 725 I CB -1.151 36.766 38.000 -0.137 0.000 1.058 725 I HN 0.366 nan 8.210 nan 0.000 0.410 726 E N 0.149 120.399 120.200 0.083 0.000 2.099 726 E HA -0.105 4.697 4.350 0.753 0.000 0.191 726 E C 1.574 178.230 176.600 0.093 0.000 0.962 726 E CA 0.594 57.046 56.400 0.086 0.000 0.826 726 E CB 0.140 29.874 29.700 0.057 0.000 0.788 726 E HN 0.358 nan 8.360 nan 0.000 0.461 727 D N 0.681 121.134 120.400 0.087 0.000 2.162 727 D HA -0.094 4.997 4.640 0.753 0.000 0.205 727 D C 1.754 178.097 176.300 0.071 0.000 0.964 727 D CA 0.825 54.868 54.000 0.071 0.000 0.847 727 D CB 0.071 40.908 40.800 0.063 0.000 0.988 727 D HN 0.127 nan 8.370 nan 0.000 0.480 728 E N -0.523 119.736 120.200 0.098 0.000 2.051 728 E HA -0.114 4.688 4.350 0.753 0.000 0.189 728 E C 1.142 177.757 176.600 0.025 0.000 0.979 728 E CA 0.779 57.215 56.400 0.061 0.000 0.803 728 E CB 0.136 29.884 29.700 0.081 0.000 0.761 728 E HN 0.292 nan 8.360 nan 0.000 0.451 729 H N -1.601 117.562 119.070 0.156 0.000 2.575 729 H HA 0.289 5.298 4.556 0.755 0.000 0.267 729 H C 0.813 176.227 175.328 0.143 0.000 0.966 729 H CA 0.643 56.804 56.048 0.188 0.000 1.165 729 H CB 1.403 31.226 29.762 0.101 0.000 1.433 729 H HN 0.359 nan 8.280 nan 0.000 0.544 730 G N 0.333 109.243 108.800 0.184 0.000 2.160 730 G HA2 -0.232 4.180 3.960 0.753 0.000 0.251 730 G HA3 -0.232 4.180 3.960 0.753 0.000 0.251 730 G C 0.679 175.660 174.900 0.135 0.000 1.008 730 G CA 0.303 45.480 45.100 0.129 0.000 0.724 730 G HN 0.743 nan 8.290 nan 0.000 0.514 731 G N -1.042 107.851 108.800 0.156 0.000 2.857 731 G HA2 0.753 5.165 3.960 0.753 0.000 0.217 731 G HA3 0.753 5.165 3.960 0.753 0.000 0.217 731 G C -0.331 174.656 174.900 0.145 0.000 1.357 731 G CA -0.571 44.625 45.100 0.160 0.000 1.033 731 G HN 0.448 nan 8.290 nan 0.000 0.571 732 K N -0.838 119.681 120.400 0.199 0.000 2.498 732 K HA 0.557 5.329 4.320 0.753 0.000 0.254 732 K C -1.639 175.141 176.600 0.300 0.000 0.933 732 K CA -0.504 55.912 56.287 0.215 0.000 0.806 732 K CB 3.007 35.637 32.500 0.217 0.000 1.301 732 K HN 0.375 nan 8.250 nan 0.000 0.432 733 I N 2.784 123.448 120.570 0.157 0.000 2.582 733 I HA 0.629 5.250 4.170 0.753 0.000 0.292 733 I C -1.884 174.174 176.117 -0.099 0.000 1.066 733 I CA -0.432 60.874 61.300 0.010 0.000 1.053 733 I CB 1.164 39.038 38.000 -0.209 0.000 1.241 733 I HN 0.869 nan 8.210 nan 0.000 0.421 734 W N 4.716 125.891 121.300 -0.208 0.000 2.961 734 W HA 0.742 5.858 4.660 0.759 0.000 0.368 734 W C -1.885 174.738 176.519 0.173 0.000 1.213 734 W CA -0.857 56.470 57.345 -0.030 0.000 1.173 734 W CB 1.038 30.503 29.460 0.008 0.000 1.487 734 W HN 0.495 nan 8.180 nan 0.000 0.585 735 T N 0.654 115.383 114.554 0.291 0.000 2.893 735 T HA 0.606 5.408 4.350 0.753 0.000 0.291 735 T C -1.343 173.368 174.700 0.018 0.000 1.028 735 T CA -0.396 61.581 62.100 -0.205 0.000 0.995 735 T CB 1.516 69.969 68.868 -0.691 0.000 1.051 735 T HN 0.597 nan 8.240 nan 0.000 0.470 736 E N 2.435 122.589 120.200 -0.077 0.000 2.367 736 E HA 0.423 5.225 4.350 0.753 0.000 0.273 736 E C -1.009 175.588 176.600 -0.004 0.000 0.903 736 E CA -1.224 55.202 56.400 0.044 0.000 0.764 736 E CB 1.321 31.106 29.700 0.141 0.000 1.252 736 E HN 0.485 nan 8.360 nan 0.000 0.446 737 N N 2.331 121.047 118.700 0.027 0.000 2.434 737 N HA 0.356 5.548 4.740 0.753 0.000 0.272 737 N C -0.650 174.913 175.510 0.089 0.000 1.040 737 N CA -0.232 52.844 53.050 0.042 0.000 0.956 737 N CB 0.980 39.483 38.487 0.025 0.000 1.108 737 N HN 0.296 nan 8.380 nan 0.000 0.481 738 R N 1.438 122.032 120.500 0.157 0.000 2.707 738 R HA 0.242 5.034 4.340 0.753 0.000 0.272 738 R C 0.346 176.829 176.300 0.306 0.000 1.011 738 R CA -0.574 55.640 56.100 0.191 0.000 0.893 738 R CB 2.030 32.453 30.300 0.205 0.000 1.233 738 R HN 0.627 nan 8.270 nan 0.000 0.464 739 E N 1.200 121.500 120.200 0.167 0.000 3.500 739 E HA -0.298 4.504 4.350 0.753 0.000 0.337 739 E C 0.139 176.876 176.600 0.229 0.000 1.533 739 E CA 1.390 57.889 56.400 0.165 0.000 1.949 739 E CB -0.790 28.966 29.700 0.094 0.000 1.853 739 E HN 0.834 nan 8.360 nan 0.000 0.459 740 N N 2.425 121.303 118.700 0.297 0.000 2.843 740 N HA 0.192 5.384 4.740 0.753 0.000 0.284 740 N C 0.165 175.786 175.510 0.185 0.000 1.274 740 N CA 0.829 54.006 53.050 0.211 0.000 1.045 740 N CB 0.600 39.184 38.487 0.162 0.000 1.370 740 N HN 0.571 nan 8.380 nan 0.000 0.525 741 G N -1.263 107.674 108.800 0.227 0.000 2.664 741 G HA2 0.555 4.966 3.960 0.753 0.000 0.303 741 G HA3 0.555 4.966 3.960 0.753 0.000 0.303 741 G C -1.934 172.956 174.900 -0.016 0.000 1.243 741 G CA -0.416 44.662 45.100 -0.037 0.000 0.826 741 G HN 0.079 nan 8.290 nan 0.000 0.498 742 V N -0.637 119.149 119.914 -0.213 0.000 2.932 742 V HA 0.701 5.272 4.120 0.753 0.000 0.307 742 V C -0.965 175.114 176.094 -0.025 0.000 1.147 742 V CA -0.707 61.551 62.300 -0.071 0.000 0.951 742 V CB 1.769 33.552 31.823 -0.066 0.000 1.031 742 V HN 0.821 nan 8.190 nan 0.000 0.426 743 V N 4.526 124.457 119.914 0.029 0.000 2.680 743 V HA 0.710 5.282 4.120 0.753 0.000 0.309 743 V C -1.585 174.399 176.094 -0.183 0.000 1.052 743 V CA -0.446 61.901 62.300 0.077 0.000 0.908 743 V CB 2.009 33.927 31.823 0.158 0.000 1.001 743 V HN 0.685 nan 8.190 nan 0.000 0.431 744 F N 6.167 126.103 119.950 -0.024 0.000 2.467 744 F HA 0.682 5.655 4.527 0.742 0.000 0.336 744 F C 0.094 175.788 175.800 -0.176 0.000 1.123 744 F CA -0.404 57.575 58.000 -0.035 0.000 0.964 744 F CB 1.722 40.763 39.000 0.068 0.000 1.136 744 F HN 0.245 nan 8.300 nan 0.000 0.447 745 I N 4.688 125.060 120.570 -0.331 0.000 2.545 745 I HA 0.484 5.106 4.170 0.753 0.000 0.292 745 I C -1.022 174.798 176.117 -0.495 0.000 1.040 745 I CA -0.956 59.970 61.300 -0.624 0.000 1.068 745 I CB 1.993 39.242 38.000 -1.251 0.000 1.251 745 I HN 0.418 nan 8.210 nan 0.000 0.424 746 F N 2.691 122.458 119.950 -0.305 0.000 2.603 746 F HA 0.793 5.774 4.527 0.755 0.000 0.317 746 F C -1.046 174.740 175.800 -0.023 0.000 1.066 746 F CA -0.874 57.044 58.000 -0.137 0.000 0.941 746 F CB 1.477 40.444 39.000 -0.055 0.000 1.291 746 F HN 0.341 nan 8.300 nan 0.000 0.472 747 E N 2.918 123.370 120.200 0.419 0.000 2.275 747 E HA 0.602 5.404 4.350 0.753 0.000 0.270 747 E C -1.257 175.541 176.600 0.330 0.000 0.882 747 E CA -0.876 55.712 56.400 0.314 0.000 0.758 747 E CB 3.180 33.062 29.700 0.303 0.000 1.195 747 E HN 0.773 nan 8.360 nan 0.000 0.419 748 I N -0.986 119.748 120.570 0.274 0.000 2.785 748 I HA 0.661 5.283 4.170 0.753 0.000 0.302 748 I C -2.730 173.485 176.117 0.164 0.000 1.069 748 I CA -2.897 58.526 61.300 0.205 0.000 1.045 748 I CB 2.190 40.275 38.000 0.142 0.000 1.236 748 I HN 0.224 nan 8.210 nan 0.000 0.429 749 P HA 0.161 nan 4.420 nan 0.000 0.272 749 P C -0.370 176.999 177.300 0.115 0.000 1.230 749 P CA -0.226 62.953 63.100 0.133 0.000 0.788 749 P CB 1.076 32.857 31.700 0.134 0.000 0.949 750 K N -0.289 120.161 120.400 0.083 0.000 2.217 750 K HA 0.019 4.791 4.320 0.753 0.000 0.202 750 K C 0.882 177.519 176.600 0.061 0.000 1.051 750 K CA 1.195 57.509 56.287 0.046 0.000 0.952 750 K CB -0.171 32.349 32.500 0.033 0.000 0.736 750 K HN 0.656 nan 8.250 nan 0.000 0.453 751 T N -0.339 114.272 114.554 0.094 0.000 2.893 751 T HA 0.392 5.194 4.350 0.753 0.000 0.293 751 T C -2.711 172.074 174.700 0.142 0.000 1.027 751 T CA -2.202 59.969 62.100 0.118 0.000 0.988 751 T CB 2.109 71.026 68.868 0.080 0.000 1.043 751 T HN -0.227 nan 8.240 nan 0.000 0.461 752 P HA 0.000 nan 4.420 nan 0.000 0.216 752 P CA 0.000 63.170 63.100 0.117 0.000 0.800 752 P CB 0.000 31.679 31.700 -0.035 0.000 0.726