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 2ox8_1_A DATA FIRST_RESID 606 DATA SEQUENCE ScPPHWKNFT DKcYYFSVEK EIFEDAKLFc EDKSSHLVFI NTREEQQWIK DATA SEQUENCE KQMVGRESHW IGLTDSEREN EWKWLDGTSP DYKNWKAGQP DNWGHGHGPG DATA SEQUENCE EDcAGLIYAG QWNDFQcEDV NNFIcEKDR 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 606 S HA 0.000 nan 4.470 nan 0.000 0.327 606 S C 0.000 174.597 174.600 -0.006 0.000 1.055 606 S CA 0.000 58.202 58.200 0.003 0.000 1.107 606 S CB 0.000 63.202 63.200 0.003 0.000 0.593 607 c N 3.726 122.349 118.600 0.038 0.000 2.351 607 c HA 0.745 5.314 4.570 -0.001 0.000 0.359 607 c C -2.006 172.096 174.090 0.018 0.000 1.193 607 c CA -0.972 55.377 56.329 0.032 0.000 2.270 607 c CB 0.439 43.060 42.510 0.185 0.000 2.369 607 c HN 0.780 nan 8.230 nan 0.000 0.553 608 P HA 0.219 nan 4.420 nan 0.000 0.272 608 P C -2.466 174.927 177.300 0.154 0.000 1.230 608 P CA -0.683 62.361 63.100 -0.093 0.000 0.788 608 P CB -0.254 31.215 31.700 -0.385 0.000 0.949 609 P HA -0.075 nan 4.420 nan 0.000 0.267 609 P C -0.040 177.515 177.300 0.426 0.000 1.200 609 P CA 0.559 63.777 63.100 0.196 0.000 0.772 609 P CB 0.143 31.841 31.700 -0.004 0.000 0.855 610 H N -2.565 116.707 119.070 0.337 0.000 3.641 610 H HA -0.167 4.388 4.556 -0.001 0.000 0.193 610 H C -0.540 174.997 175.328 0.348 0.000 1.013 610 H CA 0.222 56.455 56.048 0.308 0.000 1.212 610 H CB -1.506 28.449 29.762 0.322 0.000 1.089 610 H HN 0.422 nan 8.280 nan 0.000 0.339 611 W N 1.739 123.259 121.300 0.368 0.000 2.578 611 W HA 0.541 5.200 4.660 -0.001 0.000 0.346 611 W C -0.019 176.699 176.519 0.332 0.000 1.075 611 W CA -0.458 57.109 57.345 0.371 0.000 1.233 611 W CB 0.966 30.606 29.460 0.300 0.000 1.358 611 W HN -0.120 nan 8.180 nan 0.000 0.574 612 K N 1.863 122.642 120.400 0.631 0.000 2.259 612 K HA 0.312 4.632 4.320 -0.001 0.000 0.249 612 K C -0.502 176.500 176.600 0.670 0.000 0.942 612 K CA -1.033 55.611 56.287 0.595 0.000 0.816 612 K CB 1.872 34.728 32.500 0.594 0.000 1.155 612 K HN 0.369 nan 8.250 nan 0.000 0.428 613 N N 2.245 121.235 118.700 0.483 0.000 2.405 613 N HA 0.412 5.152 4.740 -0.001 0.000 0.299 613 N C -1.670 173.890 175.510 0.084 0.000 1.075 613 N CA -0.265 52.965 53.050 0.301 0.000 0.884 613 N CB 1.003 39.596 38.487 0.176 0.000 1.194 613 N HN 0.446 nan 8.380 nan 0.000 0.491 614 F N 3.100 122.859 119.950 -0.318 0.000 2.722 614 F HA 0.242 4.769 4.527 -0.001 0.000 0.336 614 F C 0.377 175.985 175.800 -0.320 0.000 1.216 614 F CA 0.100 57.660 58.000 -0.734 0.000 1.065 614 F CB 0.766 38.598 39.000 -1.946 0.000 1.325 614 F HN 0.740 nan 8.300 nan 0.000 0.524 615 T N 2.807 116.855 114.554 -0.843 0.000 14.097 615 T HA -0.278 4.071 4.350 -0.001 0.000 0.419 615 T C 0.290 174.841 174.700 -0.248 0.000 1.441 615 T CA 1.893 63.648 62.100 -0.574 0.000 2.334 615 T CB -0.962 67.551 68.868 -0.592 0.000 2.762 615 T HN 0.870 nan 8.240 nan 0.000 0.295 616 D N 2.299 122.614 120.400 -0.142 0.000 2.538 616 D HA 0.271 4.911 4.640 -0.001 0.000 0.231 616 D C -0.142 176.132 176.300 -0.043 0.000 1.229 616 D CA -0.133 53.820 54.000 -0.079 0.000 0.828 616 D CB 0.111 40.869 40.800 -0.070 0.000 1.035 616 D HN 0.530 nan 8.370 nan 0.000 0.495 617 K N -0.164 120.236 120.400 -0.001 0.000 2.316 617 K HA 0.578 4.897 4.320 -0.001 0.000 0.251 617 K C -0.978 175.663 176.600 0.068 0.000 0.934 617 K CA -0.702 55.567 56.287 -0.030 0.000 0.802 617 K CB 2.423 34.847 32.500 -0.126 0.000 1.171 617 K HN -0.039 nan 8.250 nan 0.000 0.426 618 c N 2.486 121.095 118.600 0.015 0.000 2.295 618 c HA 0.454 5.023 4.570 -0.001 0.000 0.331 618 c C -0.681 173.625 174.090 0.360 0.000 1.280 618 c CA -0.824 55.681 56.329 0.294 0.000 1.746 618 c CB -1.074 41.557 42.510 0.202 0.000 2.328 618 c HN 0.624 nan 8.230 nan 0.000 0.521 619 Y N 1.106 121.739 120.300 0.555 0.000 2.446 619 Y HA 0.510 5.060 4.550 -0.001 0.000 0.338 619 Y C -0.232 175.710 175.900 0.071 0.000 1.055 619 Y CA -0.733 57.570 58.100 0.337 0.000 1.101 619 Y CB 0.904 39.616 38.460 0.421 0.000 1.221 619 Y HN 0.666 nan 8.280 nan 0.000 0.460 620 Y N 2.962 122.987 120.300 -0.459 0.000 2.326 620 Y HA 0.543 5.092 4.550 -0.001 0.000 0.331 620 Y C -1.890 173.674 175.900 -0.560 0.000 0.962 620 Y CA -1.773 55.839 58.100 -0.812 0.000 1.167 620 Y CB 0.556 38.050 38.460 -1.610 0.000 1.148 620 Y HN 0.487 nan 8.280 nan 0.000 0.463 621 F N 4.854 124.271 119.950 -0.888 0.000 2.350 621 F HA 0.306 4.832 4.527 -0.001 0.000 0.365 621 F C 0.709 175.908 175.800 -1.002 0.000 1.122 621 F CA -0.630 56.947 58.000 -0.705 0.000 1.139 621 F CB 0.921 39.605 39.000 -0.526 0.000 1.220 621 F HN 0.527 nan 8.300 nan 0.000 0.499 622 S N 1.994 117.199 115.700 -0.825 0.000 2.573 622 S HA 0.214 4.683 4.470 -0.001 0.000 0.277 622 S C 0.675 174.976 174.600 -0.497 0.000 1.346 622 S CA -0.725 56.957 58.200 -0.864 0.000 1.034 622 S CB 1.291 63.475 63.200 -1.693 0.000 0.879 622 S HN 0.387 nan 8.310 nan 0.000 0.528 623 V N 1.331 121.037 119.914 -0.347 0.000 2.581 623 V HA 0.213 4.333 4.120 -0.001 0.000 0.240 623 V C 1.366 177.357 176.094 -0.172 0.000 1.054 623 V CA 0.906 63.086 62.300 -0.200 0.000 1.076 623 V CB -0.729 31.035 31.823 -0.097 0.000 0.748 623 V HN 0.954 nan 8.190 nan 0.000 0.474 624 E N 0.845 120.961 120.200 -0.140 0.000 2.349 624 E HA 0.249 4.598 4.350 -0.001 0.000 0.265 624 E C -0.623 175.951 176.600 -0.043 0.000 1.064 624 E CA -0.340 56.028 56.400 -0.054 0.000 0.886 624 E CB 0.816 30.537 29.700 0.035 0.000 1.036 624 E HN 0.356 nan 8.360 nan 0.000 0.413 625 K N 2.215 122.625 120.400 0.016 0.000 2.156 625 K HA 0.427 4.746 4.320 -0.001 0.000 0.254 625 K C -0.532 176.165 176.600 0.161 0.000 0.950 625 K CA -0.508 55.818 56.287 0.065 0.000 0.849 625 K CB 1.631 34.119 32.500 -0.020 0.000 1.100 625 K HN 0.433 nan 8.250 nan 0.000 0.434 626 E N 0.996 121.348 120.200 0.253 0.000 2.439 626 E HA 0.265 4.614 4.350 -0.001 0.000 0.279 626 E C -0.791 175.988 176.600 0.299 0.000 1.077 626 E CA -0.831 55.695 56.400 0.210 0.000 0.849 626 E CB 1.556 31.332 29.700 0.127 0.000 1.408 626 E HN 0.333 nan 8.360 nan 0.000 0.457 627 I N 1.680 122.357 120.570 0.179 0.000 2.754 627 I HA -0.078 4.091 4.170 -0.001 0.000 0.285 627 I C 1.395 177.497 176.117 -0.026 0.000 1.166 627 I CA 0.365 61.767 61.300 0.171 0.000 1.417 627 I CB 0.237 38.292 38.000 0.091 0.000 1.382 627 I HN 0.632 nan 8.210 nan 0.000 0.588 628 F N 3.687 123.373 119.950 -0.440 0.000 2.063 628 F HA -0.316 4.211 4.527 -0.001 0.000 0.298 628 F C 2.293 177.779 175.800 -0.523 0.000 1.109 628 F CA 2.185 59.576 58.000 -1.015 0.000 1.212 628 F CB 0.041 38.317 39.000 -1.206 0.000 0.973 628 F HN 0.555 nan 8.300 nan 0.000 0.480 629 E N 0.137 120.293 120.200 -0.075 0.000 2.204 629 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 629 E C 1.646 178.151 176.600 -0.157 0.000 0.990 629 E CA 1.508 57.863 56.400 -0.075 0.000 0.821 629 E CB -0.263 29.440 29.700 0.004 0.000 0.750 629 E HN 0.436 nan 8.360 nan 0.000 0.477 630 D N -0.891 119.413 120.400 -0.159 0.000 2.194 630 D HA 0.013 4.653 4.640 -0.001 0.000 0.204 630 D C 1.658 177.786 176.300 -0.286 0.000 0.964 630 D CA 1.113 55.031 54.000 -0.137 0.000 0.846 630 D CB -0.225 40.542 40.800 -0.055 0.000 0.962 630 D HN 0.233 nan 8.370 nan 0.000 0.490 631 A N 0.926 123.440 122.820 -0.511 0.000 1.873 631 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 631 A C 2.052 179.216 177.584 -0.700 0.000 1.186 631 A CA 1.774 53.204 52.037 -1.013 0.000 0.616 631 A CB -0.502 17.902 19.000 -0.992 0.000 0.823 631 A HN 0.159 nan 8.150 nan 0.000 0.442 632 K N -0.321 119.727 120.400 -0.586 0.000 2.044 632 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 632 K C 1.738 178.229 176.600 -0.181 0.000 1.049 632 K CA 1.778 57.837 56.287 -0.380 0.000 0.927 632 K CB -0.353 31.951 32.500 -0.327 0.000 0.713 632 K HN 0.460 nan 8.250 nan 0.000 0.443 633 L N -0.075 121.059 121.223 -0.147 0.000 2.217 633 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 633 L C 2.196 179.046 176.870 -0.033 0.000 1.107 633 L CA 0.552 55.350 54.840 -0.069 0.000 0.783 633 L CB -0.313 41.715 42.059 -0.052 0.000 0.919 633 L HN 0.223 nan 8.230 nan 0.000 0.442 634 F N 0.125 119.954 119.950 -0.203 0.000 2.084 634 F HA -0.242 4.284 4.527 -0.001 0.000 0.296 634 F C 2.516 178.275 175.800 -0.068 0.000 1.111 634 F CA 1.592 59.515 58.000 -0.128 0.000 1.224 634 F CB -0.277 38.621 39.000 -0.169 0.000 0.991 634 F HN 0.017 nan 8.300 nan 0.000 0.471 635 c N 0.601 119.349 118.600 0.248 0.000 2.429 635 c HA -0.160 4.410 4.570 -0.001 0.000 0.277 635 c C 2.617 176.713 174.090 0.009 0.000 1.262 635 c CA 1.289 57.723 56.329 0.175 0.000 1.733 635 c CB -1.283 41.304 42.510 0.128 0.000 2.010 635 c HN 0.580 nan 8.230 nan 0.000 0.483 636 E N 0.919 121.109 120.200 -0.016 0.000 2.049 636 E HA -0.219 4.130 4.350 -0.001 0.000 0.198 636 E C 1.514 178.074 176.600 -0.067 0.000 1.007 636 E CA 1.444 57.828 56.400 -0.027 0.000 0.809 636 E CB -0.145 29.541 29.700 -0.024 0.000 0.749 636 E HN 0.630 nan 8.360 nan 0.000 0.450 637 D N -0.274 120.056 120.400 -0.116 0.000 2.371 637 D HA -0.083 4.557 4.640 -0.001 0.000 0.221 637 D C 0.897 177.088 176.300 -0.182 0.000 0.986 637 D CA 0.540 54.452 54.000 -0.146 0.000 0.899 637 D CB 0.240 40.943 40.800 -0.161 0.000 0.902 637 D HN 0.033 nan 8.370 nan 0.000 0.530 638 K N 0.221 120.507 120.400 -0.191 0.000 2.410 638 K HA 0.126 4.446 4.320 -0.001 0.000 0.200 638 K C 0.476 177.003 176.600 -0.121 0.000 1.023 638 K CA -0.196 55.995 56.287 -0.160 0.000 1.149 638 K CB 0.744 33.205 32.500 -0.065 0.000 0.859 638 K HN -0.228 nan 8.250 nan 0.000 0.514 639 S N 0.513 116.153 115.700 -0.100 0.000 3.672 639 S HA -0.144 4.326 4.470 -0.001 0.000 0.319 639 S C 0.164 174.713 174.600 -0.085 0.000 1.151 639 S CA 0.850 58.997 58.200 -0.089 0.000 0.911 639 S CB -1.427 61.702 63.200 -0.118 0.000 0.939 639 S HN 0.693 nan 8.310 nan 0.000 0.524 640 S N -0.150 115.513 115.700 -0.061 0.000 2.903 640 S HA 0.934 5.403 4.470 -0.001 0.000 0.314 640 S C -0.820 173.707 174.600 -0.121 0.000 1.177 640 S CA -0.271 57.839 58.200 -0.150 0.000 0.859 640 S CB 1.734 64.910 63.200 -0.040 0.000 1.265 640 S HN 0.922 nan 8.310 nan 0.000 0.584 641 H N -1.689 117.330 119.070 -0.085 0.000 3.042 641 H HA 0.618 5.174 4.556 -0.001 0.000 0.346 641 H C -1.159 174.064 175.328 -0.176 0.000 1.294 641 H CA -1.118 54.850 56.048 -0.133 0.000 1.141 641 H CB -0.102 29.540 29.762 -0.201 0.000 1.872 641 H HN 0.642 nan 8.280 nan 0.000 0.541 642 L N 1.664 122.919 121.223 0.053 0.000 2.559 642 L HA 0.001 4.340 4.340 -0.001 0.000 0.282 642 L C 0.687 177.588 176.870 0.052 0.000 1.232 642 L CA -0.163 54.709 54.840 0.053 0.000 0.885 642 L CB 0.313 42.384 42.059 0.021 0.000 1.131 642 L HN 0.572 nan 8.230 nan 0.000 0.498 643 V N 5.554 125.473 119.914 0.010 0.000 2.843 643 V HA -0.102 4.017 4.120 -0.001 0.000 0.305 643 V C -0.046 176.063 176.094 0.026 0.000 1.120 643 V CA 0.664 62.940 62.300 -0.041 0.000 1.254 643 V CB 0.034 31.895 31.823 0.063 0.000 0.901 643 V HN 0.400 nan 8.190 nan 0.000 0.503 644 F N 6.265 126.111 119.950 -0.172 0.000 2.458 644 F HA 0.562 5.088 4.527 -0.001 0.000 0.336 644 F C 0.240 175.613 175.800 -0.710 0.000 1.114 644 F CA -0.959 56.496 58.000 -0.909 0.000 0.987 644 F CB 1.692 40.194 39.000 -0.831 0.000 1.130 644 F HN 0.272 nan 8.300 nan 0.000 0.458 645 I N 3.854 123.970 120.570 -0.757 0.000 2.371 645 I HA 0.215 4.385 4.170 -0.001 0.000 0.282 645 I C 0.053 176.268 176.117 0.163 0.000 1.031 645 I CA -0.239 61.055 61.300 -0.010 0.000 1.180 645 I CB 0.804 39.035 38.000 0.384 0.000 1.336 645 I HN 0.604 nan 8.210 nan 0.000 0.467 646 N N 4.238 122.987 118.700 0.081 0.000 2.204 646 N HA 0.135 4.874 4.740 -0.001 0.000 0.219 646 N C -0.214 175.354 175.510 0.097 0.000 1.151 646 N CA 0.145 53.293 53.050 0.164 0.000 0.867 646 N CB 1.069 39.596 38.487 0.067 0.000 1.043 646 N HN 0.683 nan 8.380 nan 0.000 0.516 647 T N -3.111 111.357 114.554 -0.144 0.000 2.885 647 T HA 0.298 4.647 4.350 -0.001 0.000 0.322 647 T C 1.011 175.231 174.700 -0.801 0.000 1.387 647 T CA -0.904 60.986 62.100 -0.349 0.000 1.041 647 T CB 1.938 70.756 68.868 -0.082 0.000 1.287 647 T HN 0.074 nan 8.240 nan 0.000 0.491 648 R N 1.051 121.048 120.500 -0.838 0.000 2.096 648 R HA -0.046 4.294 4.340 -0.001 0.000 0.235 648 R C 1.415 177.584 176.300 -0.218 0.000 1.127 648 R CA 1.609 57.351 56.100 -0.597 0.000 0.968 648 R CB -0.717 29.506 30.300 -0.129 0.000 0.861 648 R HN 0.661 nan 8.270 nan 0.000 0.440 649 E N 1.170 121.311 120.200 -0.098 0.000 2.085 649 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 649 E C 1.913 178.512 176.600 -0.002 0.000 0.994 649 E CA 1.724 58.146 56.400 0.037 0.000 0.801 649 E CB -0.097 29.694 29.700 0.150 0.000 0.743 649 E HN 0.583 nan 8.360 nan 0.000 0.453 650 E N 0.314 120.489 120.200 -0.041 0.000 2.047 650 E HA -0.287 4.063 4.350 -0.001 0.000 0.191 650 E C 2.131 178.648 176.600 -0.138 0.000 0.987 650 E CA 1.186 57.469 56.400 -0.195 0.000 0.799 650 E CB 0.014 29.735 29.700 0.034 0.000 0.752 650 E HN 0.098 nan 8.360 nan 0.000 0.449 651 Q N 0.843 120.608 119.800 -0.058 0.000 2.152 651 Q HA -0.233 4.107 4.340 -0.001 0.000 0.206 651 Q C 1.942 177.944 176.000 0.002 0.000 0.985 651 Q CA 2.153 57.992 55.803 0.060 0.000 0.863 651 Q CB -0.129 28.705 28.738 0.161 0.000 0.904 651 Q HN 0.393 nan 8.270 nan 0.000 0.422 652 Q N -1.619 118.161 119.800 -0.033 0.000 2.167 652 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 652 Q C 1.614 177.568 176.000 -0.077 0.000 0.970 652 Q CA 1.227 57.006 55.803 -0.039 0.000 0.855 652 Q CB -0.320 28.413 28.738 -0.009 0.000 0.911 652 Q HN 0.564 nan 8.270 nan 0.000 0.438 653 W N 1.247 122.344 121.300 -0.340 0.000 2.407 653 W HA -0.048 4.611 4.660 -0.001 0.000 0.305 653 W C 1.601 177.894 176.519 -0.377 0.000 1.196 653 W CA 0.860 57.937 57.345 -0.447 0.000 1.311 653 W CB -0.172 28.688 29.460 -0.999 0.000 1.135 653 W HN -0.054 nan 8.180 nan 0.000 0.514 654 I N 1.153 121.544 120.570 -0.299 0.000 2.194 654 I HA -0.377 3.793 4.170 -0.001 0.000 0.246 654 I C 2.625 178.533 176.117 -0.350 0.000 1.093 654 I CA 1.981 63.081 61.300 -0.333 0.000 1.355 654 I CB -0.647 37.337 38.000 -0.026 0.000 1.046 654 I HN 0.027 nan 8.210 nan 0.000 0.413 655 K N 1.219 121.466 120.400 -0.254 0.000 2.025 655 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 655 K C 2.117 178.507 176.600 -0.350 0.000 1.049 655 K CA 1.224 57.359 56.287 -0.253 0.000 0.933 655 K CB 0.066 32.452 32.500 -0.189 0.000 0.714 655 K HN 0.134 nan 8.250 nan 0.000 0.438 656 K N 0.544 120.714 120.400 -0.385 0.000 2.074 656 K HA -0.174 4.145 4.320 -0.001 0.000 0.209 656 K C 2.090 178.400 176.600 -0.484 0.000 1.048 656 K CA 1.257 57.319 56.287 -0.375 0.000 0.926 656 K CB -0.226 32.066 32.500 -0.348 0.000 0.713 656 K HN 0.301 nan 8.250 nan 0.000 0.444 657 Q N 0.278 119.625 119.800 -0.755 0.000 2.224 657 Q HA 0.026 4.365 4.340 -0.001 0.000 0.203 657 Q C 0.949 176.471 176.000 -0.796 0.000 0.970 657 Q CA 0.703 55.950 55.803 -0.926 0.000 0.865 657 Q CB -0.301 27.550 28.738 -1.478 0.000 0.922 657 Q HN 0.398 nan 8.270 nan 0.000 0.445 658 M N 1.100 120.366 119.600 -0.558 0.000 2.538 658 M HA -0.003 4.476 4.480 -0.001 0.000 0.327 658 M C 0.854 177.114 176.300 -0.067 0.000 1.545 658 M CA -0.215 54.906 55.300 -0.298 0.000 1.380 658 M CB 0.608 33.145 32.600 -0.104 0.000 1.657 658 M HN -0.174 nan 8.290 nan 0.000 0.459 659 V N 2.135 121.970 119.914 -0.133 0.000 2.436 659 V HA 0.089 4.208 4.120 -0.001 0.000 0.240 659 V C 1.422 177.482 176.094 -0.056 0.000 1.040 659 V CA 0.941 63.201 62.300 -0.067 0.000 1.052 659 V CB -0.705 31.034 31.823 -0.141 0.000 0.707 659 V HN 0.921 nan 8.190 nan 0.000 0.469 660 G N -0.334 108.421 108.800 -0.076 0.000 2.544 660 G HA2 0.205 4.165 3.960 -0.001 0.000 0.242 660 G HA3 0.205 4.165 3.960 -0.001 0.000 0.242 660 G C 0.366 175.193 174.900 -0.121 0.000 1.247 660 G CA -0.266 44.773 45.100 -0.101 0.000 0.840 660 G HN 0.271 nan 8.290 nan 0.000 0.578 661 R N -0.164 120.173 120.500 -0.272 0.000 2.356 661 R HA 0.138 4.478 4.340 -0.001 0.000 0.234 661 R C 0.319 176.565 176.300 -0.091 0.000 0.929 661 R CA -0.028 55.844 56.100 -0.379 0.000 1.084 661 R CB 0.079 30.062 30.300 -0.529 0.000 1.105 661 R HN 0.729 nan 8.270 nan 0.000 0.515 662 E N -0.483 119.685 120.200 -0.053 0.000 2.398 662 E HA 0.096 4.446 4.350 -0.001 0.000 0.263 662 E C -0.243 176.316 176.600 -0.067 0.000 1.046 662 E CA -0.142 56.190 56.400 -0.113 0.000 0.908 662 E CB 0.800 30.360 29.700 -0.233 0.000 0.963 662 E HN -0.186 nan 8.360 nan 0.000 0.431 663 S N 1.401 117.010 115.700 -0.152 0.000 2.565 663 S HA 0.134 4.603 4.470 -0.001 0.000 0.274 663 S C -0.861 173.505 174.600 -0.390 0.000 1.309 663 S CA -0.540 57.589 58.200 -0.119 0.000 1.043 663 S CB 0.200 63.304 63.200 -0.161 0.000 0.939 663 S HN 0.442 nan 8.310 nan 0.000 0.504 664 H N 2.074 121.039 119.070 -0.174 0.000 2.538 664 H HA 0.221 4.776 4.556 -0.001 0.000 0.353 664 H C -0.846 174.418 175.328 -0.107 0.000 1.109 664 H CA -0.565 55.385 56.048 -0.163 0.000 1.192 664 H CB 0.868 30.603 29.762 -0.044 0.000 1.555 664 H HN 0.662 nan 8.280 nan 0.000 0.518 665 W N 3.805 125.157 121.300 0.087 0.000 2.170 665 W HA 0.258 4.917 4.660 -0.001 0.000 0.336 665 W C 0.766 177.380 176.519 0.158 0.000 1.283 665 W CA -0.363 57.055 57.345 0.121 0.000 1.224 665 W CB 0.470 29.977 29.460 0.079 0.000 1.132 665 W HN 0.413 nan 8.180 nan 0.000 0.571 666 I N -0.260 120.624 120.570 0.523 0.000 2.957 666 I HA 0.727 4.896 4.170 -0.001 0.000 0.310 666 I C 0.683 177.102 176.117 0.504 0.000 1.063 666 I CA -1.455 60.074 61.300 0.382 0.000 1.033 666 I CB 1.846 39.978 38.000 0.219 0.000 1.230 666 I HN 0.525 nan 8.210 nan 0.000 0.447 667 G N 3.904 113.048 108.800 0.573 0.000 3.197 667 G HA2 0.412 4.372 3.960 -0.001 0.000 0.257 667 G HA3 0.412 4.372 3.960 -0.001 0.000 0.257 667 G C -0.703 174.670 174.900 0.788 0.000 0.835 667 G CA 0.089 45.609 45.100 0.701 0.000 2.001 667 G HN 0.393 nan 8.290 nan 0.000 0.625 668 L N 1.700 123.224 121.223 0.503 0.000 2.410 668 L HA 0.822 5.162 4.340 -0.001 0.000 0.270 668 L C -0.067 176.939 176.870 0.225 0.000 0.983 668 L CA -0.370 54.564 54.840 0.157 0.000 0.822 668 L CB 2.301 44.209 42.059 -0.252 0.000 1.285 668 L HN 0.256 nan 8.230 nan 0.000 0.409 669 T N -0.271 114.284 114.554 0.002 0.000 2.821 669 T HA 0.505 4.855 4.350 -0.001 0.000 0.306 669 T C -0.523 173.692 174.700 -0.807 0.000 1.313 669 T CA -0.085 61.783 62.100 -0.386 0.000 1.012 669 T CB 1.742 70.414 68.868 -0.326 0.000 1.298 669 T HN 0.635 nan 8.240 nan 0.000 0.502 670 D N -0.432 119.232 120.400 -1.226 0.000 2.527 670 D HA 0.054 4.694 4.640 -0.001 0.000 0.224 670 D C 1.626 177.597 176.300 -0.549 0.000 1.217 670 D CA 0.440 53.770 54.000 -1.117 0.000 0.819 670 D CB -0.172 39.531 40.800 -1.830 0.000 1.061 670 D HN 0.515 nan 8.370 nan 0.000 0.515 671 S N 0.367 115.807 115.700 -0.434 0.000 2.402 671 S HA -0.261 4.209 4.470 -0.001 0.000 0.233 671 S C 1.781 176.273 174.600 -0.180 0.000 1.030 671 S CA 1.165 59.211 58.200 -0.256 0.000 1.003 671 S CB -0.416 62.647 63.200 -0.228 0.000 0.813 671 S HN 0.326 nan 8.310 nan 0.000 0.477 672 E N 1.788 121.882 120.200 -0.176 0.000 2.031 672 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 672 E C 0.216 176.751 176.600 -0.109 0.000 0.994 672 E CA 0.785 57.114 56.400 -0.117 0.000 0.800 672 E CB 0.164 29.804 29.700 -0.100 0.000 0.752 672 E HN 0.545 nan 8.360 nan 0.000 0.447 673 R N 1.193 121.611 120.500 -0.136 0.000 2.518 673 R HA 0.166 4.506 4.340 -0.001 0.000 0.296 673 R C -1.204 175.013 176.300 -0.139 0.000 1.080 673 R CA -0.603 55.431 56.100 -0.109 0.000 0.922 673 R CB 1.615 31.867 30.300 -0.079 0.000 1.184 673 R HN -0.049 nan 8.270 nan 0.000 0.445 674 E N 2.783 122.914 120.200 -0.115 0.000 2.829 674 E HA -0.181 4.169 4.350 -0.001 0.000 0.264 674 E C 0.121 176.682 176.600 -0.065 0.000 0.922 674 E CA 1.190 57.529 56.400 -0.102 0.000 0.960 674 E CB 0.153 29.807 29.700 -0.077 0.000 0.918 674 E HN 0.617 nan 8.360 nan 0.000 0.497 675 N N 2.187 120.887 118.700 -0.001 0.000 2.900 675 N HA -0.278 4.461 4.740 -0.001 0.000 0.240 675 N C -0.555 175.044 175.510 0.149 0.000 0.953 675 N CA 1.332 54.485 53.050 0.171 0.000 0.950 675 N CB -0.954 37.584 38.487 0.086 0.000 1.102 675 N HN 0.682 nan 8.380 nan 0.000 0.593 676 E N 0.140 120.313 120.200 -0.045 0.000 2.373 676 E HA 0.137 4.486 4.350 -0.001 0.000 0.233 676 E C -0.721 175.814 176.600 -0.108 0.000 1.035 676 E CA -0.630 55.760 56.400 -0.016 0.000 0.930 676 E CB 0.118 29.790 29.700 -0.046 0.000 1.278 676 E HN 0.102 nan 8.360 nan 0.000 0.452 677 W N 2.842 124.135 121.300 -0.012 0.000 2.251 677 W HA 0.172 4.831 4.660 -0.001 0.000 0.327 677 W C 0.363 176.822 176.519 -0.099 0.000 1.361 677 W CA -0.023 57.307 57.345 -0.025 0.000 1.234 677 W CB 0.499 30.004 29.460 0.075 0.000 1.212 677 W HN 0.167 nan 8.180 nan 0.000 0.557 678 K N 1.968 122.323 120.400 -0.076 0.000 2.508 678 K HA 0.366 4.685 4.320 -0.001 0.000 0.260 678 K C -1.142 175.346 176.600 -0.187 0.000 0.949 678 K CA -1.045 55.158 56.287 -0.140 0.000 0.834 678 K CB 1.837 34.293 32.500 -0.074 0.000 1.365 678 K HN 0.341 nan 8.250 nan 0.000 0.437 679 W N 2.358 123.578 121.300 -0.132 0.000 2.184 679 W HA 0.178 4.837 4.660 -0.001 0.000 0.338 679 W C 1.258 177.598 176.519 -0.298 0.000 1.257 679 W CA -0.644 56.500 57.345 -0.335 0.000 1.243 679 W CB 0.340 29.270 29.460 -0.883 0.000 1.122 679 W HN 0.486 nan 8.180 nan 0.000 0.585 680 L N 1.798 123.148 121.223 0.212 0.000 2.556 680 L HA -0.237 4.102 4.340 -0.001 0.000 0.230 680 L C 1.665 178.599 176.870 0.107 0.000 1.163 680 L CA 1.009 55.988 54.840 0.232 0.000 0.819 680 L CB -0.675 41.634 42.059 0.417 0.000 0.939 680 L HN 0.528 nan 8.230 nan 0.000 0.452 681 D N -1.114 119.231 120.400 -0.092 0.000 2.342 681 D HA 0.111 4.750 4.640 -0.001 0.000 0.221 681 D C 1.448 177.722 176.300 -0.043 0.000 1.101 681 D CA 0.636 54.602 54.000 -0.056 0.000 0.837 681 D CB 0.450 41.172 40.800 -0.130 0.000 0.938 681 D HN 0.223 nan 8.370 nan 0.000 0.508 682 G N -0.016 108.765 108.800 -0.032 0.000 2.454 682 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.225 682 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.225 682 G C 0.679 175.578 174.900 -0.000 0.000 1.138 682 G CA 0.216 45.309 45.100 -0.013 0.000 0.667 682 G HN 0.494 nan 8.290 nan 0.000 0.512 683 T N 2.161 116.721 114.554 0.010 0.000 2.906 683 T HA 0.398 4.748 4.350 -0.001 0.000 0.329 683 T C 0.921 175.684 174.700 0.105 0.000 1.091 683 T CA 1.035 63.179 62.100 0.072 0.000 1.127 683 T CB 0.896 69.825 68.868 0.101 0.000 1.035 683 T HN 1.554 nan 8.240 nan 0.000 0.547 684 S N 2.965 118.734 115.700 0.116 0.000 2.489 684 S HA 0.486 4.956 4.470 -0.001 0.000 0.291 684 S C -2.742 171.968 174.600 0.183 0.000 1.151 684 S CA -1.639 56.617 58.200 0.094 0.000 1.082 684 S CB 1.241 64.496 63.200 0.093 0.000 1.019 684 S HN 0.482 nan 8.310 nan 0.000 0.492 685 P HA 0.231 nan 4.420 nan 0.000 0.276 685 P C -0.270 177.228 177.300 0.329 0.000 1.264 685 P CA -0.085 63.239 63.100 0.373 0.000 0.769 685 P CB 0.793 32.647 31.700 0.257 0.000 0.840 686 D N 2.228 122.833 120.400 0.342 0.000 2.074 686 D HA -0.131 4.509 4.640 -0.001 0.000 0.221 686 D C 0.626 177.098 176.300 0.285 0.000 0.972 686 D CA 0.957 55.112 54.000 0.258 0.000 0.901 686 D CB -1.095 39.847 40.800 0.236 0.000 1.047 686 D HN 0.402 nan 8.370 nan 0.000 0.453 687 Y N 1.969 122.413 120.300 0.241 0.000 2.987 687 Y HA -0.130 4.420 4.550 -0.001 0.000 0.339 687 Y C 0.038 176.088 175.900 0.251 0.000 1.272 687 Y CA 0.650 58.881 58.100 0.218 0.000 1.562 687 Y CB 0.184 38.794 38.460 0.250 0.000 1.253 687 Y HN -0.119 nan 8.280 nan 0.000 0.604 688 K N 4.717 124.603 120.400 -0.858 0.000 2.501 688 K HA 0.218 4.537 4.320 -0.001 0.000 0.252 688 K C -1.107 174.675 176.600 -1.365 0.000 0.934 688 K CA -0.993 54.798 56.287 -0.827 0.000 0.797 688 K CB 1.762 34.123 32.500 -0.231 0.000 1.270 688 K HN 0.537 nan 8.250 nan 0.000 0.431 689 N N 2.111 119.584 118.700 -2.046 0.000 2.610 689 N HA 0.175 4.914 4.740 -0.001 0.000 0.307 689 N C -1.566 173.180 175.510 -1.273 0.000 1.813 689 N CA -0.516 51.594 53.050 -1.567 0.000 0.901 689 N CB 0.399 37.990 38.487 -1.494 0.000 1.354 689 N HN 0.436 nan 8.380 nan 0.000 0.491 690 W N 1.598 122.465 121.300 -0.722 0.000 2.190 690 W HA 0.255 4.914 4.660 -0.001 0.000 0.330 690 W C 1.239 177.569 176.519 -0.314 0.000 1.299 690 W CA -0.581 56.532 57.345 -0.388 0.000 1.215 690 W CB 0.658 29.927 29.460 -0.317 0.000 1.147 690 W HN -0.006 nan 8.180 nan 0.000 0.563 691 K N 2.027 122.476 120.400 0.082 0.000 2.188 691 K HA 0.185 4.505 4.320 -0.001 0.000 0.246 691 K C 1.351 177.877 176.600 -0.123 0.000 1.026 691 K CA 0.475 56.746 56.287 -0.025 0.000 0.871 691 K CB 0.556 33.051 32.500 -0.008 0.000 1.042 691 K HN 0.602 nan 8.250 nan 0.000 0.509 692 A N 1.709 124.462 122.820 -0.112 0.000 1.893 692 A HA -0.225 4.095 4.320 -0.001 0.000 0.222 692 A C 1.593 178.746 177.584 -0.719 0.000 1.309 692 A CA 2.426 54.360 52.037 -0.172 0.000 0.681 692 A CB -1.383 17.713 19.000 0.159 0.000 0.842 692 A HN 0.850 nan 8.150 nan 0.000 0.468 693 G N -1.435 106.603 108.800 -1.270 0.000 3.805 693 G HA2 0.450 4.409 3.960 -0.001 0.000 0.290 693 G HA3 0.450 4.409 3.960 -0.001 0.000 0.290 693 G C 0.038 174.278 174.900 -1.100 0.000 1.077 693 G CA -0.274 43.582 45.100 -2.074 0.000 0.852 693 G HN 0.389 nan 8.290 nan 0.000 0.531 694 Q N 0.434 119.805 119.800 -0.716 0.000 2.226 694 Q HA 0.338 4.678 4.340 -0.001 0.000 0.256 694 Q C -2.059 173.337 176.000 -1.006 0.000 0.962 694 Q CA -2.109 53.278 55.803 -0.693 0.000 0.887 694 Q CB 2.762 31.259 28.738 -0.401 0.000 1.282 694 Q HN 0.065 nan 8.270 nan 0.000 0.449 695 P HA 0.033 nan 4.420 nan 0.000 0.267 695 P C -0.052 176.915 177.300 -0.555 0.000 1.289 695 P CA 0.313 62.638 63.100 -1.292 0.000 0.866 695 P CB 0.505 30.799 31.700 -2.342 0.000 1.309 696 D N -0.313 119.806 120.400 -0.467 0.000 2.371 696 D HA -0.132 4.507 4.640 -0.001 0.000 0.221 696 D C 0.373 176.574 176.300 -0.166 0.000 0.986 696 D CA 0.088 53.955 54.000 -0.222 0.000 0.899 696 D CB -1.017 39.650 40.800 -0.222 0.000 0.902 696 D HN 0.038 nan 8.370 nan 0.000 0.530 697 N N 0.005 118.542 118.700 -0.271 0.000 2.726 697 N HA -0.261 4.479 4.740 -0.001 0.000 0.253 697 N C -1.044 174.445 175.510 -0.035 0.000 1.059 697 N CA 0.811 53.758 53.050 -0.172 0.000 0.701 697 N CB -2.185 36.334 38.487 0.053 0.000 0.899 697 N HN 0.512 nan 8.380 nan 0.000 0.548 698 W N -1.357 119.875 121.300 -0.112 0.000 5.538 698 W HA -0.212 4.448 4.660 -0.001 0.000 0.377 698 W C 1.638 177.954 176.519 -0.338 0.000 1.406 698 W CA 0.974 58.217 57.345 -0.169 0.000 0.940 698 W CB -1.650 27.750 29.460 -0.100 0.000 2.536 698 W HN 1.201 nan 8.180 nan 0.000 1.504 699 G N -2.273 106.440 108.800 -0.146 0.000 2.179 699 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.260 699 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.260 699 G C 0.687 175.469 174.900 -0.198 0.000 0.977 699 G CA 0.518 45.503 45.100 -0.191 0.000 0.641 699 G HN 0.599 nan 8.290 nan 0.000 0.533 700 H N 0.858 119.953 119.070 0.042 0.000 2.539 700 H HA 0.391 4.946 4.556 -0.001 0.000 0.269 700 H C 1.765 177.085 175.328 -0.014 0.000 0.980 700 H CA 0.952 57.015 56.048 0.025 0.000 1.152 700 H CB 0.113 29.908 29.762 0.054 0.000 1.407 700 H HN 1.527 nan 8.280 nan 0.000 0.564 701 G N 2.798 111.619 108.800 0.035 0.000 3.000 701 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.686 701 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.686 701 G C 0.098 174.969 174.900 -0.049 0.000 1.114 701 G CA -0.046 45.012 45.100 -0.070 0.000 0.902 701 G HN 0.697 nan 8.290 nan 0.000 0.564 702 H N 1.026 120.120 119.070 0.041 0.000 2.801 702 H HA 0.548 5.103 4.556 -0.001 0.000 0.377 702 H C 1.117 176.485 175.328 0.067 0.000 1.304 702 H CA 0.121 56.202 56.048 0.055 0.000 1.451 702 H CB 0.222 30.027 29.762 0.071 0.000 1.474 702 H HN 0.983 nan 8.280 nan 0.000 0.620 703 G N 0.003 108.921 108.800 0.198 0.000 2.557 703 G HA2 0.322 4.281 3.960 -0.001 0.000 0.292 703 G HA3 0.322 4.281 3.960 -0.001 0.000 0.292 703 G C -2.428 172.567 174.900 0.159 0.000 1.237 703 G CA -1.479 43.692 45.100 0.117 0.000 0.978 703 G HN 0.586 nan 8.290 nan 0.000 0.498 704 P HA 0.146 nan 4.420 nan 0.000 0.269 704 P C 0.945 178.309 177.300 0.107 0.000 1.209 704 P CA 1.246 64.398 63.100 0.086 0.000 0.776 704 P CB 1.158 32.887 31.700 0.047 0.000 0.876 705 G N 2.696 111.551 108.800 0.092 0.000 2.498 705 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.229 705 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.229 705 G C 0.214 175.181 174.900 0.111 0.000 1.156 705 G CA -0.027 45.123 45.100 0.084 0.000 0.680 705 G HN 0.641 nan 8.290 nan 0.000 0.512 706 E N 1.939 122.241 120.200 0.170 0.000 2.467 706 E HA 0.271 4.620 4.350 -0.001 0.000 0.321 706 E C -0.403 176.265 176.600 0.113 0.000 1.388 706 E CA 0.166 56.675 56.400 0.181 0.000 1.508 706 E CB 0.009 29.819 29.700 0.183 0.000 1.250 706 E HN 0.516 nan 8.360 nan 0.000 0.500 707 D N 0.675 121.103 120.400 0.047 0.000 2.501 707 D HA 0.086 4.725 4.640 -0.001 0.000 0.224 707 D C -0.361 175.810 176.300 -0.216 0.000 1.202 707 D CA -0.091 53.841 54.000 -0.114 0.000 0.829 707 D CB 0.457 41.152 40.800 -0.175 0.000 1.023 707 D HN 0.235 nan 8.370 nan 0.000 0.499 708 c N 1.749 120.345 118.600 -0.008 0.000 2.364 708 c HA 0.737 5.306 4.570 -0.001 0.000 0.324 708 c C 0.732 175.159 174.090 0.561 0.000 1.234 708 c CA -0.927 55.303 56.329 -0.164 0.000 1.417 708 c CB 0.769 42.741 42.510 -0.896 0.000 2.101 708 c HN 0.320 nan 8.230 nan 0.000 0.466 709 A N 2.649 125.872 122.820 0.672 0.000 2.304 709 A HA 0.899 5.218 4.320 -0.001 0.000 0.271 709 A C 0.317 178.386 177.584 0.808 0.000 1.091 709 A CA 0.012 52.489 52.037 0.732 0.000 0.812 709 A CB 0.452 19.730 19.000 0.463 0.000 1.056 709 A HN 1.268 nan 8.150 nan 0.000 0.489 710 G N -0.411 108.847 108.800 0.764 0.000 2.718 710 G HA2 0.523 4.482 3.960 -0.001 0.000 0.295 710 G HA3 0.523 4.482 3.960 -0.001 0.000 0.295 710 G C -1.323 173.891 174.900 0.523 0.000 1.421 710 G CA -0.618 44.763 45.100 0.467 0.000 0.902 710 G HN 0.826 nan 8.290 nan 0.000 0.501 711 L N 1.861 123.284 121.223 0.333 0.000 2.334 711 L HA 0.731 5.071 4.340 -0.001 0.000 0.277 711 L C 0.204 177.285 176.870 0.352 0.000 1.075 711 L CA -0.972 54.094 54.840 0.378 0.000 0.804 711 L CB 1.055 43.294 42.059 0.301 0.000 1.174 711 L HN 0.593 nan 8.230 nan 0.000 0.438 712 I N 0.682 121.454 120.570 0.336 0.000 2.910 712 I HA 0.339 4.508 4.170 -0.001 0.000 0.310 712 I C -0.951 175.309 176.117 0.238 0.000 1.043 712 I CA -0.984 60.493 61.300 0.295 0.000 1.053 712 I CB 1.555 39.719 38.000 0.274 0.000 1.242 712 I HN 0.485 nan 8.210 nan 0.000 0.452 713 Y N 3.771 124.137 120.300 0.110 0.000 2.717 713 Y HA 0.290 4.840 4.550 -0.001 0.000 0.330 713 Y C 0.987 176.918 175.900 0.052 0.000 1.217 713 Y CA 1.614 59.751 58.100 0.062 0.000 1.506 713 Y CB 0.560 39.041 38.460 0.035 0.000 1.268 713 Y HN 0.929 nan 8.280 nan 0.000 0.561 714 A N 2.535 125.165 122.820 -0.317 0.000 3.572 714 A HA 0.037 4.356 4.320 -0.001 0.000 0.210 714 A C 1.727 179.235 177.584 -0.126 0.000 0.870 714 A CA 0.926 52.849 52.037 -0.191 0.000 2.020 714 A CB -2.113 16.871 19.000 -0.026 0.000 0.680 714 A HN 2.173 nan 8.150 nan 0.000 0.669 715 G N -1.232 107.531 108.800 -0.062 0.000 2.308 715 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.221 715 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.221 715 G C 0.222 175.162 174.900 0.067 0.000 1.032 715 G CA 1.078 46.182 45.100 0.007 0.000 0.623 715 G HN 1.941 nan 8.290 nan 0.000 0.506 716 Q N 0.452 120.257 119.800 0.009 0.000 2.454 716 Q HA 0.325 4.664 4.340 -0.001 0.000 0.247 716 Q C -0.384 175.714 176.000 0.164 0.000 1.028 716 Q CA -0.107 55.655 55.803 -0.068 0.000 0.910 716 Q CB 0.924 29.615 28.738 -0.077 0.000 1.276 716 Q HN 0.431 nan 8.270 nan 0.000 0.489 717 W N 1.391 122.657 121.300 -0.057 0.000 2.365 717 W HA 0.414 5.073 4.660 -0.000 0.000 0.316 717 W C 0.113 176.690 176.519 0.097 0.000 1.164 717 W CA -0.905 56.392 57.345 -0.079 0.000 1.204 717 W CB 0.182 29.289 29.460 -0.588 0.000 1.213 717 W HN 0.693 nan 8.180 nan 0.000 0.539 718 N N 1.775 120.689 118.700 0.357 0.000 2.262 718 N HA 0.222 4.962 4.740 -0.001 0.000 0.295 718 N C -1.617 173.939 175.510 0.076 0.000 1.161 718 N CA -0.499 52.578 53.050 0.046 0.000 0.767 718 N CB 1.639 39.888 38.487 -0.397 0.000 1.499 718 N HN 0.352 nan 8.380 nan 0.000 0.476 719 D N 2.179 122.540 120.400 -0.065 0.000 2.454 719 D HA 0.222 4.862 4.640 -0.001 0.000 0.225 719 D C -0.530 175.793 176.300 0.038 0.000 1.081 719 D CA -0.218 53.839 54.000 0.096 0.000 0.864 719 D CB -0.024 40.678 40.800 -0.163 0.000 1.040 719 D HN 0.212 nan 8.370 nan 0.000 0.517 720 F N 0.198 120.297 119.950 0.247 0.000 2.291 720 F HA 0.301 4.827 4.527 -0.001 0.000 0.305 720 F C 1.275 177.245 175.800 0.282 0.000 1.171 720 F CA -1.019 57.115 58.000 0.223 0.000 1.090 720 F CB 0.327 39.425 39.000 0.165 0.000 1.436 720 F HN 0.235 nan 8.300 nan 0.000 0.509 721 Q N 0.520 120.612 119.800 0.487 0.000 2.241 721 Q HA 0.381 4.721 4.340 -0.001 0.000 0.254 721 Q C -0.679 175.586 176.000 0.441 0.000 0.917 721 Q CA -0.752 55.259 55.803 0.347 0.000 0.919 721 Q CB 1.303 30.185 28.738 0.240 0.000 1.237 721 Q HN 0.820 nan 8.270 nan 0.000 0.434 722 c N 2.227 120.967 118.600 0.234 0.000 2.832 722 c HA 0.031 4.600 4.570 -0.001 0.000 0.299 722 c C 1.243 175.464 174.090 0.218 0.000 1.440 722 c CA 0.043 56.445 56.329 0.122 0.000 2.191 722 c CB -0.396 42.036 42.510 -0.130 0.000 2.243 722 c HN 1.138 nan 8.230 nan 0.000 0.720 723 E N -1.083 119.225 120.200 0.180 0.000 3.904 723 E HA -0.244 4.106 4.350 -0.001 0.000 0.316 723 E C -0.520 176.221 176.600 0.235 0.000 0.643 723 E CA 1.630 58.134 56.400 0.172 0.000 1.129 723 E CB -0.964 28.806 29.700 0.116 0.000 1.635 723 E HN 0.783 nan 8.360 nan 0.000 0.424 724 D N -0.153 120.457 120.400 0.349 0.000 2.304 724 D HA 0.263 4.903 4.640 -0.001 0.000 0.247 724 D C -0.487 176.025 176.300 0.353 0.000 1.089 724 D CA -0.121 54.060 54.000 0.301 0.000 0.910 724 D CB 1.225 42.209 40.800 0.308 0.000 1.199 724 D HN -0.139 nan 8.370 nan 0.000 0.426 725 V N 3.049 123.070 119.914 0.179 0.000 2.509 725 V HA 0.478 4.597 4.120 -0.001 0.000 0.284 725 V C 0.035 176.101 176.094 -0.047 0.000 1.047 725 V CA -0.379 62.011 62.300 0.149 0.000 0.952 725 V CB 1.042 32.921 31.823 0.093 0.000 0.988 725 V HN 0.567 nan 8.190 nan 0.000 0.469 726 N N 2.342 120.988 118.700 -0.090 0.000 2.825 726 N HA 0.420 5.160 4.740 -0.001 0.000 0.253 726 N C -1.212 174.162 175.510 -0.227 0.000 1.426 726 N CA -0.932 51.863 53.050 -0.426 0.000 0.851 726 N CB 1.126 38.911 38.487 -1.170 0.000 1.470 726 N HN 0.654 nan 8.380 nan 0.000 0.517 727 N N -0.317 118.137 118.700 -0.411 0.000 2.408 727 N HA 0.631 5.370 4.740 -0.001 0.000 0.260 727 N C -1.310 174.087 175.510 -0.189 0.000 1.242 727 N CA -0.179 52.621 53.050 -0.416 0.000 0.959 727 N CB 0.590 38.582 38.487 -0.825 0.000 1.201 727 N HN 0.447 nan 8.380 nan 0.000 0.511 728 F N -2.124 117.807 119.950 -0.033 0.000 2.662 728 F HA 0.669 5.196 4.527 -0.001 0.000 0.312 728 F C -1.365 174.454 175.800 0.031 0.000 1.113 728 F CA -1.205 56.853 58.000 0.097 0.000 0.951 728 F CB 1.030 40.102 39.000 0.120 0.000 1.344 728 F HN 0.147 nan 8.300 nan 0.000 0.462 729 I N 2.229 122.871 120.570 0.121 0.000 2.378 729 I HA 0.443 4.613 4.170 -0.001 0.000 0.291 729 I C -0.886 175.232 176.117 0.002 0.000 0.992 729 I CA -0.626 60.549 61.300 -0.208 0.000 1.154 729 I CB 1.560 39.297 38.000 -0.439 0.000 1.315 729 I HN 0.673 nan 8.210 nan 0.000 0.448 730 c N 4.811 123.398 118.600 -0.022 0.000 2.366 730 c HA 0.584 5.154 4.570 -0.001 0.000 0.345 730 c C 0.165 174.190 174.090 -0.108 0.000 1.209 730 c CA -0.337 56.003 56.329 0.018 0.000 2.050 730 c CB 1.231 43.839 42.510 0.162 0.000 2.359 730 c HN 0.765 nan 8.230 nan 0.000 0.527 731 E N 1.604 121.654 120.200 -0.249 0.000 2.356 731 E HA 0.639 4.988 4.350 -0.001 0.000 0.275 731 E C -1.639 174.638 176.600 -0.539 0.000 0.904 731 E CA -0.548 55.588 56.400 -0.440 0.000 0.757 731 E CB 1.623 30.977 29.700 -0.575 0.000 1.232 731 E HN 0.828 nan 8.360 nan 0.000 0.442 732 K N 2.243 122.427 120.400 -0.361 0.000 2.557 732 K HA 0.267 4.586 4.320 -0.001 0.000 0.257 732 K C -1.658 174.825 176.600 -0.195 0.000 0.933 732 K CA -0.980 55.136 56.287 -0.285 0.000 0.820 732 K CB 1.629 34.002 32.500 -0.211 0.000 1.330 732 K HN 0.349 nan 8.250 nan 0.000 0.432 733 D N 3.260 123.585 120.400 -0.124 0.000 2.280 733 D HA 0.176 4.816 4.640 -0.001 0.000 0.243 733 D C -0.321 175.935 176.300 -0.073 0.000 1.129 733 D CA -0.202 53.751 54.000 -0.079 0.000 0.848 733 D CB 0.965 41.748 40.800 -0.027 0.000 1.107 733 D HN 0.490 nan 8.370 nan 0.000 0.471 734 R N 0.000 120.456 120.500 -0.073 0.000 2.786 734 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 734 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 734 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 734 R HN 0.000 nan 8.270 nan 0.000 0.535