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_D 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 0.000 174.614 174.600 0.024 0.000 1.055 606 S CA 0.000 58.212 58.200 0.021 0.000 1.107 606 S CB 0.000 63.216 63.200 0.027 0.000 0.593 607 c N 2.116 120.751 118.600 0.058 0.000 2.889 607 c HA 0.758 5.324 4.570 -0.008 0.000 0.307 607 c C -2.495 171.623 174.090 0.046 0.000 1.251 607 c CA -1.007 55.360 56.329 0.064 0.000 1.593 607 c CB 0.879 43.508 42.510 0.199 0.000 2.104 607 c HN 0.774 nan 8.230 nan 0.000 0.476 608 P HA 0.127 nan 4.420 nan 0.000 0.266 608 P C -2.442 174.942 177.300 0.140 0.000 1.193 608 P CA -0.346 62.664 63.100 -0.149 0.000 0.770 608 P CB -0.061 31.258 31.700 -0.635 0.000 0.836 609 P HA -0.108 nan 4.420 nan 0.000 0.265 609 P C -0.099 177.479 177.300 0.464 0.000 1.193 609 P CA 0.733 63.942 63.100 0.182 0.000 0.765 609 P CB 0.119 31.809 31.700 -0.016 0.000 0.823 610 H N -1.612 117.693 119.070 0.392 0.000 3.132 610 H HA -0.141 4.410 4.556 -0.008 0.000 0.237 610 H C -0.861 174.722 175.328 0.425 0.000 1.189 610 H CA -0.014 56.261 56.048 0.377 0.000 1.129 610 H CB -1.496 28.515 29.762 0.416 0.000 1.225 610 H HN 0.440 nan 8.280 nan 0.000 0.323 611 W N 2.040 123.574 121.300 0.391 0.000 2.656 611 W HA 0.449 5.105 4.660 -0.008 0.000 0.327 611 W C -0.112 176.612 176.519 0.341 0.000 1.041 611 W CA -0.660 56.923 57.345 0.398 0.000 1.229 611 W CB 0.931 30.578 29.460 0.312 0.000 1.397 611 W HN -0.098 nan 8.180 nan 0.000 0.479 612 K N 2.119 122.862 120.400 0.572 0.000 2.098 612 K HA 0.370 4.685 4.320 -0.008 0.000 0.244 612 K C -0.234 176.716 176.600 0.583 0.000 1.014 612 K CA -0.931 55.685 56.287 0.547 0.000 0.917 612 K CB 0.966 33.833 32.500 0.611 0.000 1.072 612 K HN 0.313 nan 8.250 nan 0.000 0.477 613 N N 1.366 120.305 118.700 0.398 0.000 2.352 613 N HA 0.293 5.029 4.740 -0.008 0.000 0.291 613 N C -1.944 173.519 175.510 -0.078 0.000 1.040 613 N CA -0.387 52.798 53.050 0.225 0.000 0.864 613 N CB 1.072 39.651 38.487 0.152 0.000 1.440 613 N HN 0.396 nan 8.380 nan 0.000 0.483 614 F N 4.065 123.836 119.950 -0.299 0.000 2.716 614 F HA 0.334 4.856 4.527 -0.008 0.000 0.354 614 F C 0.353 176.044 175.800 -0.181 0.000 1.168 614 F CA 0.264 57.910 58.000 -0.591 0.000 1.045 614 F CB 0.333 38.633 39.000 -1.167 0.000 1.311 614 F HN 0.698 nan 8.300 nan 0.000 0.477 615 T N 1.857 116.109 114.554 -0.504 0.000 14.207 615 T HA -0.236 4.110 4.350 -0.008 0.000 0.419 615 T C 0.140 174.742 174.700 -0.163 0.000 1.441 615 T CA 1.051 62.927 62.100 -0.373 0.000 2.331 615 T CB -0.889 67.737 68.868 -0.404 0.000 2.756 615 T HN 0.670 nan 8.240 nan 0.000 0.217 616 D N 2.643 122.976 120.400 -0.113 0.000 2.615 616 D HA 0.319 4.955 4.640 -0.008 0.000 0.236 616 D C -0.104 176.165 176.300 -0.053 0.000 1.233 616 D CA -0.177 53.782 54.000 -0.069 0.000 0.829 616 D CB 0.190 40.950 40.800 -0.067 0.000 1.024 616 D HN 0.488 nan 8.370 nan 0.000 0.490 617 K N -0.182 120.201 120.400 -0.028 0.000 2.435 617 K HA 0.551 4.867 4.320 -0.008 0.000 0.251 617 K C -1.153 175.446 176.600 -0.002 0.000 0.954 617 K CA -0.681 55.555 56.287 -0.086 0.000 0.820 617 K CB 2.509 34.885 32.500 -0.207 0.000 1.292 617 K HN 0.023 nan 8.250 nan 0.000 0.436 618 c N 1.961 120.545 118.600 -0.027 0.000 2.382 618 c HA 0.588 5.153 4.570 -0.008 0.000 0.327 618 c C -0.676 173.624 174.090 0.350 0.000 1.250 618 c CA -0.922 55.578 56.329 0.286 0.000 1.707 618 c CB -0.531 42.146 42.510 0.279 0.000 2.272 618 c HN 0.663 nan 8.230 nan 0.000 0.506 619 Y N 0.058 120.701 120.300 0.571 0.000 2.650 619 Y HA 0.635 5.180 4.550 -0.008 0.000 0.331 619 Y C -0.396 175.575 175.900 0.117 0.000 1.082 619 Y CA -1.164 57.177 58.100 0.401 0.000 1.171 619 Y CB 0.843 39.569 38.460 0.444 0.000 1.326 619 Y HN 0.637 nan 8.280 nan 0.000 0.513 620 Y N 0.984 121.172 120.300 -0.187 0.000 2.287 620 Y HA 0.437 4.983 4.550 -0.008 0.000 0.325 620 Y C -2.068 173.716 175.900 -0.193 0.000 1.139 620 Y CA -1.658 56.098 58.100 -0.573 0.000 1.167 620 Y CB 0.330 37.900 38.460 -1.484 0.000 1.158 620 Y HN 0.459 nan 8.280 nan 0.000 0.434 621 F N 4.781 124.344 119.950 -0.645 0.000 2.462 621 F HA 0.230 4.752 4.527 -0.009 0.000 0.354 621 F C 0.928 176.208 175.800 -0.866 0.000 1.192 621 F CA -0.560 57.169 58.000 -0.451 0.000 1.173 621 F CB 0.037 38.880 39.000 -0.262 0.000 1.402 621 F HN 0.487 nan 8.300 nan 0.000 0.595 622 S N 0.763 115.932 115.700 -0.886 0.000 2.573 622 S HA 0.038 4.503 4.470 -0.008 0.000 0.297 622 S C 0.835 175.004 174.600 -0.719 0.000 1.280 622 S CA -0.714 56.908 58.200 -0.962 0.000 1.061 622 S CB 0.931 63.177 63.200 -1.591 0.000 0.812 622 S HN 0.363 nan 8.310 nan 0.000 0.500 623 V N 1.042 120.656 119.914 -0.500 0.000 3.649 623 V HA 0.209 4.324 4.120 -0.008 0.000 0.275 623 V C 0.896 176.808 176.094 -0.304 0.000 1.281 623 V CA 0.582 62.679 62.300 -0.338 0.000 1.143 623 V CB -0.933 30.754 31.823 -0.226 0.000 0.892 623 V HN 0.754 nan 8.190 nan 0.000 0.441 624 E N 0.926 120.893 120.200 -0.389 0.000 2.207 624 E HA 0.494 4.840 4.350 -0.008 0.000 0.270 624 E C -0.616 175.797 176.600 -0.311 0.000 0.927 624 E CA -0.469 55.760 56.400 -0.285 0.000 0.799 624 E CB 2.087 31.660 29.700 -0.211 0.000 1.172 624 E HN 0.333 nan 8.360 nan 0.000 0.404 625 K N 1.808 122.125 120.400 -0.139 0.000 2.159 625 K HA 0.473 4.788 4.320 -0.008 0.000 0.266 625 K C -0.392 176.271 176.600 0.106 0.000 0.975 625 K CA -0.296 55.967 56.287 -0.039 0.000 0.865 625 K CB 1.301 33.776 32.500 -0.041 0.000 1.087 625 K HN 0.374 nan 8.250 nan 0.000 0.446 626 E N 1.947 122.304 120.200 0.263 0.000 2.388 626 E HA 0.178 4.523 4.350 -0.008 0.000 0.282 626 E C -0.601 176.202 176.600 0.339 0.000 1.026 626 E CA -0.624 55.929 56.400 0.255 0.000 0.820 626 E CB 1.697 31.514 29.700 0.196 0.000 1.226 626 E HN 0.405 nan 8.360 nan 0.000 0.432 627 I N 2.168 122.873 120.570 0.226 0.000 3.308 627 I HA -0.233 3.933 4.170 -0.008 0.000 0.299 627 I C 1.513 177.510 176.117 -0.200 0.000 1.249 627 I CA 0.617 62.010 61.300 0.154 0.000 1.397 627 I CB 0.095 38.140 38.000 0.074 0.000 1.320 627 I HN 0.674 nan 8.210 nan 0.000 0.587 628 F N 2.288 121.749 119.950 -0.814 0.000 2.010 628 F HA -0.264 4.258 4.527 -0.008 0.000 0.296 628 F C 2.480 177.947 175.800 -0.554 0.000 1.146 628 F CA 2.252 59.541 58.000 -1.184 0.000 1.181 628 F CB -0.152 38.122 39.000 -1.211 0.000 0.965 628 F HN 0.595 nan 8.300 nan 0.000 0.480 629 E N 0.589 120.766 120.200 -0.039 0.000 2.049 629 E HA -0.261 4.085 4.350 -0.008 0.000 0.198 629 E C 1.823 178.326 176.600 -0.162 0.000 1.007 629 E CA 2.149 58.528 56.400 -0.035 0.000 0.809 629 E CB -0.523 29.202 29.700 0.041 0.000 0.749 629 E HN 0.425 nan 8.360 nan 0.000 0.450 630 D N -0.811 119.509 120.400 -0.135 0.000 2.263 630 D HA -0.097 4.539 4.640 -0.008 0.000 0.208 630 D C 1.477 177.656 176.300 -0.202 0.000 0.971 630 D CA 1.226 55.162 54.000 -0.107 0.000 0.867 630 D CB -0.179 40.599 40.800 -0.037 0.000 0.929 630 D HN 0.332 nan 8.370 nan 0.000 0.492 631 A N 0.320 122.893 122.820 -0.412 0.000 1.984 631 A HA -0.053 4.263 4.320 -0.008 0.000 0.214 631 A C 2.020 179.201 177.584 -0.673 0.000 1.173 631 A CA 0.725 52.281 52.037 -0.800 0.000 0.673 631 A CB -0.198 18.171 19.000 -1.051 0.000 0.830 631 A HN 0.089 nan 8.150 nan 0.000 0.453 632 K N 0.023 120.077 120.400 -0.575 0.000 2.209 632 K HA -0.024 4.292 4.320 -0.008 0.000 0.204 632 K C 1.466 177.944 176.600 -0.203 0.000 1.048 632 K CA 1.130 57.166 56.287 -0.418 0.000 0.940 632 K CB -0.234 32.035 32.500 -0.384 0.000 0.729 632 K HN 0.498 nan 8.250 nan 0.000 0.451 633 L N -0.149 120.979 121.223 -0.158 0.000 2.341 633 L HA -0.032 4.303 4.340 -0.008 0.000 0.214 633 L C 2.100 178.947 176.870 -0.038 0.000 1.115 633 L CA 0.177 54.974 54.840 -0.072 0.000 0.820 633 L CB -0.283 41.752 42.059 -0.040 0.000 0.944 633 L HN 0.157 nan 8.230 nan 0.000 0.452 634 F N 0.541 120.375 119.950 -0.194 0.000 2.146 634 F HA -0.214 4.308 4.527 -0.008 0.000 0.298 634 F C 2.477 178.250 175.800 -0.045 0.000 1.096 634 F CA 1.329 59.268 58.000 -0.103 0.000 1.275 634 F CB -0.304 38.626 39.000 -0.115 0.000 1.008 634 F HN 0.034 nan 8.300 nan 0.000 0.480 635 c N 0.687 119.262 118.600 -0.041 0.000 2.436 635 c HA -0.157 4.408 4.570 -0.008 0.000 0.277 635 c C 2.630 176.652 174.090 -0.114 0.000 1.241 635 c CA 1.221 57.520 56.329 -0.050 0.000 1.721 635 c CB -1.208 41.299 42.510 -0.005 0.000 2.043 635 c HN 0.517 nan 8.230 nan 0.000 0.472 636 E N 1.006 121.153 120.200 -0.087 0.000 2.068 636 E HA -0.270 4.075 4.350 -0.008 0.000 0.207 636 E C 1.652 178.187 176.600 -0.109 0.000 1.032 636 E CA 1.740 58.098 56.400 -0.071 0.000 0.839 636 E CB -0.343 29.328 29.700 -0.048 0.000 0.758 636 E HN 0.623 nan 8.360 nan 0.000 0.457 637 D N 0.343 120.656 120.400 -0.146 0.000 2.228 637 D HA -0.132 4.503 4.640 -0.008 0.000 0.203 637 D C 0.844 177.023 176.300 -0.201 0.000 0.988 637 D CA 0.947 54.849 54.000 -0.164 0.000 0.864 637 D CB 0.044 40.732 40.800 -0.186 0.000 0.928 637 D HN 0.041 nan 8.370 nan 0.000 0.469 638 K N 0.909 121.158 120.400 -0.251 0.000 2.827 638 K HA 0.152 4.468 4.320 -0.008 0.000 0.222 638 K C 0.101 176.597 176.600 -0.174 0.000 1.114 638 K CA -0.259 55.891 56.287 -0.228 0.000 1.206 638 K CB 0.192 32.565 32.500 -0.212 0.000 1.035 638 K HN -0.186 nan 8.250 nan 0.000 0.464 639 S N 0.743 116.356 115.700 -0.145 0.000 3.427 639 S HA -0.192 4.273 4.470 -0.008 0.000 0.373 639 S C 0.374 174.904 174.600 -0.116 0.000 0.973 639 S CA 1.031 59.160 58.200 -0.117 0.000 1.218 639 S CB -1.563 61.557 63.200 -0.132 0.000 0.912 639 S HN 0.745 nan 8.310 nan 0.000 0.483 640 S N -0.246 115.395 115.700 -0.099 0.000 2.843 640 S HA 0.884 5.349 4.470 -0.008 0.000 0.301 640 S C -0.889 173.651 174.600 -0.101 0.000 1.206 640 S CA -0.603 57.505 58.200 -0.154 0.000 0.875 640 S CB 1.589 64.717 63.200 -0.120 0.000 1.248 640 S HN 0.922 nan 8.310 nan 0.000 0.555 641 H N -1.532 117.472 119.070 -0.109 0.000 3.037 641 H HA 0.652 5.203 4.556 -0.008 0.000 0.355 641 H C -1.076 174.175 175.328 -0.129 0.000 1.263 641 H CA -1.203 54.766 56.048 -0.132 0.000 1.129 641 H CB -0.009 29.628 29.762 -0.207 0.000 1.861 641 H HN 0.656 nan 8.280 nan 0.000 0.546 642 L N 1.492 122.777 121.223 0.103 0.000 2.543 642 L HA 0.009 4.344 4.340 -0.008 0.000 0.285 642 L C 0.614 177.597 176.870 0.190 0.000 1.236 642 L CA -0.402 54.520 54.840 0.136 0.000 0.871 642 L CB 0.311 42.459 42.059 0.148 0.000 1.121 642 L HN 0.571 nan 8.230 nan 0.000 0.501 643 V N 5.654 125.657 119.914 0.149 0.000 2.539 643 V HA -0.068 4.047 4.120 -0.008 0.000 0.300 643 V C 0.132 176.414 176.094 0.313 0.000 1.019 643 V CA 0.561 62.949 62.300 0.146 0.000 1.160 643 V CB -0.509 31.432 31.823 0.196 0.000 0.901 643 V HN 0.370 nan 8.190 nan 0.000 0.481 644 F N 6.762 126.692 119.950 -0.033 0.000 2.385 644 F HA 0.524 5.047 4.527 -0.008 0.000 0.336 644 F C 0.517 175.979 175.800 -0.565 0.000 1.100 644 F CA -1.034 56.614 58.000 -0.587 0.000 1.116 644 F CB 1.412 40.041 39.000 -0.619 0.000 1.166 644 F HN 0.320 nan 8.300 nan 0.000 0.511 645 I N 3.570 123.675 120.570 -0.775 0.000 2.537 645 I HA 0.183 4.348 4.170 -0.008 0.000 0.276 645 I C -0.487 175.728 176.117 0.164 0.000 1.063 645 I CA -0.356 60.920 61.300 -0.041 0.000 1.144 645 I CB 0.723 38.909 38.000 0.310 0.000 1.252 645 I HN 0.575 nan 8.210 nan 0.000 0.480 646 N N 4.552 123.293 118.700 0.068 0.000 2.467 646 N HA 0.189 4.925 4.740 -0.008 0.000 0.278 646 N C -0.649 174.906 175.510 0.074 0.000 1.306 646 N CA -0.041 53.128 53.050 0.198 0.000 0.905 646 N CB 1.342 39.870 38.487 0.068 0.000 1.236 646 N HN 0.564 nan 8.380 nan 0.000 0.509 647 T N -2.643 111.849 114.554 -0.103 0.000 3.395 647 T HA 0.235 4.580 4.350 -0.008 0.000 0.330 647 T C 1.093 175.469 174.700 -0.539 0.000 1.076 647 T CA -0.936 60.992 62.100 -0.286 0.000 1.070 647 T CB 1.871 70.727 68.868 -0.019 0.000 1.119 647 T HN 0.143 nan 8.240 nan 0.000 0.462 648 R N 2.122 122.103 120.500 -0.865 0.000 2.119 648 R HA -0.212 4.123 4.340 -0.008 0.000 0.246 648 R C 1.344 177.598 176.300 -0.076 0.000 1.146 648 R CA 2.156 57.955 56.100 -0.502 0.000 0.962 648 R CB -0.849 29.364 30.300 -0.146 0.000 0.863 648 R HN 0.640 nan 8.270 nan 0.000 0.442 649 E N 1.107 121.311 120.200 0.007 0.000 2.038 649 E HA -0.243 4.102 4.350 -0.008 0.000 0.195 649 E C 1.991 178.695 176.600 0.173 0.000 1.000 649 E CA 1.731 58.228 56.400 0.162 0.000 0.803 649 E CB -0.285 29.574 29.700 0.265 0.000 0.750 649 E HN 0.648 nan 8.360 nan 0.000 0.448 650 E N 0.387 120.727 120.200 0.233 0.000 2.118 650 E HA -0.328 4.017 4.350 -0.008 0.000 0.195 650 E C 2.139 178.781 176.600 0.069 0.000 0.992 650 E CA 1.360 57.853 56.400 0.155 0.000 0.804 650 E CB 0.023 29.914 29.700 0.318 0.000 0.741 650 E HN 0.147 nan 8.360 nan 0.000 0.458 651 Q N 0.726 120.608 119.800 0.136 0.000 2.084 651 Q HA -0.216 4.119 4.340 -0.008 0.000 0.202 651 Q C 1.960 178.028 176.000 0.113 0.000 0.978 651 Q CA 2.111 58.046 55.803 0.220 0.000 0.844 651 Q CB -0.105 28.861 28.738 0.380 0.000 0.898 651 Q HN 0.406 nan 8.270 nan 0.000 0.426 652 Q N -1.157 118.687 119.800 0.074 0.000 2.020 652 Q HA -0.187 4.148 4.340 -0.008 0.000 0.202 652 Q C 1.850 177.831 176.000 -0.032 0.000 0.982 652 Q CA 1.589 57.412 55.803 0.034 0.000 0.838 652 Q CB -0.619 28.154 28.738 0.058 0.000 0.899 652 Q HN 0.532 nan 8.270 nan 0.000 0.423 653 W N 1.876 122.990 121.300 -0.311 0.000 2.315 653 W HA -0.221 4.434 4.660 -0.009 0.000 0.323 653 W C 1.817 178.135 176.519 -0.336 0.000 1.233 653 W CA 1.619 58.694 57.345 -0.449 0.000 1.267 653 W CB -0.433 28.379 29.460 -1.080 0.000 1.160 653 W HN 0.025 nan 8.180 nan 0.000 0.474 654 I N 0.877 121.254 120.570 -0.321 0.000 2.145 654 I HA -0.439 3.726 4.170 -0.008 0.000 0.244 654 I C 2.626 178.565 176.117 -0.296 0.000 1.075 654 I CA 2.243 63.342 61.300 -0.334 0.000 1.332 654 I CB -0.934 37.056 38.000 -0.018 0.000 1.033 654 I HN 0.054 nan 8.210 nan 0.000 0.410 655 K N 1.285 121.584 120.400 -0.168 0.000 2.103 655 K HA -0.194 4.121 4.320 -0.008 0.000 0.207 655 K C 1.418 177.895 176.600 -0.206 0.000 1.048 655 K CA 1.331 57.550 56.287 -0.113 0.000 0.930 655 K CB 0.080 32.550 32.500 -0.050 0.000 0.716 655 K HN 0.088 nan 8.250 nan 0.000 0.444 656 K N 0.855 121.058 120.400 -0.328 0.000 2.630 656 K HA -0.018 4.297 4.320 -0.008 0.000 0.204 656 K C 0.821 177.086 176.600 -0.558 0.000 1.024 656 K CA 0.473 56.544 56.287 -0.360 0.000 1.157 656 K CB 0.603 32.915 32.500 -0.312 0.000 0.899 656 K HN 0.308 nan 8.250 nan 0.000 0.501 657 Q N -1.129 118.277 119.800 -0.656 0.000 2.254 657 Q HA 0.248 4.584 4.340 -0.008 0.000 0.259 657 Q C 0.432 176.009 176.000 -0.705 0.000 0.815 657 Q CA 0.250 55.513 55.803 -0.900 0.000 0.961 657 Q CB 0.374 28.164 28.738 -1.579 0.000 1.140 657 Q HN 0.230 nan 8.270 nan 0.000 0.502 658 M N 1.712 121.060 119.600 -0.421 0.000 2.383 658 M HA 0.098 4.573 4.480 -0.008 0.000 0.337 658 M C 0.823 176.966 176.300 -0.261 0.000 1.422 658 M CA -0.106 55.031 55.300 -0.273 0.000 1.333 658 M CB 0.801 33.317 32.600 -0.140 0.000 1.488 658 M HN -0.213 nan 8.290 nan 0.000 0.454 659 V N 1.754 121.495 119.914 -0.288 0.000 2.951 659 V HA 0.043 4.158 4.120 -0.008 0.000 0.255 659 V C 1.350 177.245 176.094 -0.332 0.000 1.088 659 V CA 0.942 63.079 62.300 -0.273 0.000 1.109 659 V CB -0.709 30.976 31.823 -0.230 0.000 0.724 659 V HN 0.919 nan 8.190 nan 0.000 0.471 660 G N -0.380 108.235 108.800 -0.309 0.000 2.522 660 G HA2 0.442 4.397 3.960 -0.008 0.000 0.304 660 G HA3 0.442 4.397 3.960 -0.008 0.000 0.304 660 G C -0.125 174.518 174.900 -0.429 0.000 1.210 660 G CA -0.693 44.221 45.100 -0.309 0.000 0.960 660 G HN 0.202 nan 8.290 nan 0.000 0.497 661 R N 0.051 120.350 120.500 -0.336 0.000 3.782 661 R HA 0.278 4.613 4.340 -0.008 0.000 0.291 661 R C -0.322 175.934 176.300 -0.073 0.000 1.539 661 R CA -0.262 55.683 56.100 -0.258 0.000 1.345 661 R CB 0.032 30.237 30.300 -0.158 0.000 1.408 661 R HN 0.650 nan 8.270 nan 0.000 0.654 662 E N -0.990 119.175 120.200 -0.058 0.000 2.232 662 E HA 0.549 4.895 4.350 -0.008 0.000 0.264 662 E C -0.677 175.958 176.600 0.058 0.000 0.973 662 E CA -1.091 55.313 56.400 0.006 0.000 0.849 662 E CB 1.085 30.794 29.700 0.014 0.000 1.198 662 E HN 0.018 nan 8.360 nan 0.000 0.407 663 S N 0.074 115.794 115.700 0.034 0.000 2.640 663 S HA 0.401 4.866 4.470 -0.008 0.000 0.320 663 S C -0.743 173.793 174.600 -0.107 0.000 1.097 663 S CA -0.894 57.299 58.200 -0.012 0.000 1.092 663 S CB -0.046 63.142 63.200 -0.021 0.000 0.988 663 S HN 0.532 nan 8.310 nan 0.000 0.470 664 H N 1.176 120.096 119.070 -0.251 0.000 2.481 664 H HA 0.253 4.804 4.556 -0.007 0.000 0.339 664 H C -0.358 174.837 175.328 -0.222 0.000 1.131 664 H CA -0.855 55.046 56.048 -0.246 0.000 1.301 664 H CB 0.844 30.501 29.762 -0.175 0.000 1.476 664 H HN 0.606 nan 8.280 nan 0.000 0.529 665 W N 2.423 123.768 121.300 0.075 0.000 1.992 665 W HA 0.298 4.953 4.660 -0.007 0.000 0.360 665 W C 0.346 176.931 176.519 0.111 0.000 1.369 665 W CA -0.279 57.112 57.345 0.077 0.000 1.403 665 W CB 0.353 29.870 29.460 0.095 0.000 1.215 665 W HN 0.423 nan 8.180 nan 0.000 0.643 666 I N -1.625 119.228 120.570 0.472 0.000 2.775 666 I HA 0.472 4.637 4.170 -0.008 0.000 0.295 666 I C 0.415 176.833 176.117 0.501 0.000 1.287 666 I CA -1.360 60.151 61.300 0.351 0.000 1.029 666 I CB 1.623 39.699 38.000 0.127 0.000 1.282 666 I HN 0.554 nan 8.210 nan 0.000 0.426 667 G N 4.916 114.075 108.800 0.598 0.000 2.899 667 G HA2 0.297 4.252 3.960 -0.008 0.000 0.258 667 G HA3 0.297 4.252 3.960 -0.008 0.000 0.258 667 G C -0.537 174.754 174.900 0.652 0.000 0.765 667 G CA 0.348 45.892 45.100 0.740 0.000 2.018 667 G HN 0.520 nan 8.290 nan 0.000 0.587 668 L N 1.341 122.830 121.223 0.444 0.000 2.470 668 L HA 0.770 5.105 4.340 -0.008 0.000 0.268 668 L C -0.147 176.939 176.870 0.360 0.000 0.964 668 L CA -0.396 54.541 54.840 0.162 0.000 0.839 668 L CB 2.142 43.981 42.059 -0.367 0.000 1.276 668 L HN 0.244 nan 8.230 nan 0.000 0.403 669 T N -0.097 114.582 114.554 0.208 0.000 2.787 669 T HA 0.614 4.959 4.350 -0.008 0.000 0.297 669 T C -1.022 173.413 174.700 -0.442 0.000 1.221 669 T CA -0.104 61.949 62.100 -0.080 0.000 1.006 669 T CB 1.888 70.605 68.868 -0.252 0.000 1.328 669 T HN 0.676 nan 8.240 nan 0.000 0.509 670 D N -0.113 119.785 120.400 -0.835 0.000 2.908 670 D HA 0.123 4.758 4.640 -0.008 0.000 0.361 670 D C 0.933 176.935 176.300 -0.497 0.000 1.416 670 D CA -0.301 53.203 54.000 -0.827 0.000 0.796 670 D CB -0.084 39.839 40.800 -1.462 0.000 1.185 670 D HN 0.503 nan 8.370 nan 0.000 0.451 671 S N -0.718 114.771 115.700 -0.351 0.000 2.603 671 S HA -0.041 4.424 4.470 -0.008 0.000 0.220 671 S C 1.429 175.928 174.600 -0.167 0.000 0.967 671 S CA 0.179 58.235 58.200 -0.239 0.000 0.920 671 S CB 0.334 63.404 63.200 -0.216 0.000 0.773 671 S HN 0.339 nan 8.310 nan 0.000 0.529 672 E N 0.954 121.056 120.200 -0.163 0.000 2.340 672 E HA 0.142 4.487 4.350 -0.008 0.000 0.198 672 E C -0.356 176.177 176.600 -0.111 0.000 0.961 672 E CA 0.026 56.360 56.400 -0.111 0.000 0.905 672 E CB 0.409 30.058 29.700 -0.085 0.000 0.884 672 E HN 0.126 nan 8.360 nan 0.000 0.491 673 R N 1.519 121.929 120.500 -0.150 0.000 2.659 673 R HA 0.148 4.484 4.340 -0.008 0.000 0.290 673 R C -1.426 174.759 176.300 -0.192 0.000 1.253 673 R CA -0.609 55.409 56.100 -0.136 0.000 1.010 673 R CB 1.028 31.266 30.300 -0.104 0.000 1.236 673 R HN -0.002 nan 8.270 nan 0.000 0.413 674 E N 2.444 122.537 120.200 -0.179 0.000 2.708 674 E HA -0.101 4.244 4.350 -0.008 0.000 0.260 674 E C 0.422 176.897 176.600 -0.209 0.000 0.937 674 E CA 1.171 57.445 56.400 -0.210 0.000 0.953 674 E CB 0.111 29.726 29.700 -0.143 0.000 0.915 674 E HN 0.543 nan 8.360 nan 0.000 0.487 675 N N 1.988 120.523 118.700 -0.274 0.000 2.948 675 N HA -0.238 4.497 4.740 -0.008 0.000 0.239 675 N C -0.741 174.677 175.510 -0.153 0.000 0.954 675 N CA 1.146 54.104 53.050 -0.153 0.000 0.941 675 N CB -0.729 37.714 38.487 -0.073 0.000 1.101 675 N HN 0.663 nan 8.380 nan 0.000 0.579 676 E N 0.185 120.203 120.200 -0.303 0.000 2.103 676 E HA 0.166 4.512 4.350 -0.008 0.000 0.254 676 E C -0.910 175.522 176.600 -0.279 0.000 0.940 676 E CA -0.602 55.688 56.400 -0.183 0.000 0.771 676 E CB 0.187 29.802 29.700 -0.143 0.000 1.153 676 E HN 0.104 nan 8.360 nan 0.000 0.428 677 W N 4.537 125.821 121.300 -0.026 0.000 2.416 677 W HA 0.276 4.933 4.660 -0.006 0.000 0.318 677 W C 0.208 176.672 176.519 -0.091 0.000 1.150 677 W CA -0.537 56.796 57.345 -0.020 0.000 1.392 677 W CB 0.656 30.172 29.460 0.094 0.000 1.311 677 W HN 0.120 nan 8.180 nan 0.000 0.436 678 K N 2.653 123.066 120.400 0.023 0.000 2.345 678 K HA 0.312 4.627 4.320 -0.008 0.000 0.255 678 K C -0.585 175.980 176.600 -0.058 0.000 0.934 678 K CA -0.979 55.293 56.287 -0.025 0.000 0.801 678 K CB 1.686 34.185 32.500 -0.002 0.000 1.137 678 K HN 0.308 nan 8.250 nan 0.000 0.424 679 W N 2.607 123.854 121.300 -0.088 0.000 2.089 679 W HA 0.029 4.684 4.660 -0.009 0.000 0.355 679 W C 0.663 176.991 176.519 -0.319 0.000 1.305 679 W CA -0.545 56.586 57.345 -0.357 0.000 1.281 679 W CB 0.276 29.239 29.460 -0.829 0.000 1.183 679 W HN 0.330 nan 8.180 nan 0.000 0.604 680 L N 3.865 125.098 121.223 0.015 0.000 2.530 680 L HA -0.038 4.297 4.340 -0.008 0.000 0.247 680 L C 0.462 177.451 176.870 0.198 0.000 1.416 680 L CA 0.865 55.841 54.840 0.225 0.000 1.202 680 L CB -0.922 41.434 42.059 0.495 0.000 1.415 680 L HN 0.620 nan 8.230 nan 0.000 0.443 681 D N -0.901 119.543 120.400 0.073 0.000 3.220 681 D HA -0.021 4.614 4.640 -0.008 0.000 0.445 681 D C 0.715 177.049 176.300 0.055 0.000 0.966 681 D CA 0.658 54.707 54.000 0.082 0.000 0.984 681 D CB -0.226 40.644 40.800 0.116 0.000 1.740 681 D HN 0.399 nan 8.370 nan 0.000 0.291 682 G N 0.674 109.503 108.800 0.048 0.000 2.659 682 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.212 682 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.212 682 G C 0.619 175.559 174.900 0.068 0.000 1.226 682 G CA 0.302 45.431 45.100 0.048 0.000 0.739 682 G HN 0.567 nan 8.290 nan 0.000 0.528 683 T N 1.983 116.591 114.554 0.090 0.000 2.836 683 T HA 0.361 4.707 4.350 -0.008 0.000 0.343 683 T C 0.829 175.649 174.700 0.200 0.000 1.081 683 T CA 1.215 63.406 62.100 0.152 0.000 1.126 683 T CB 0.681 69.656 68.868 0.177 0.000 1.060 683 T HN 1.734 nan 8.240 nan 0.000 0.536 684 S N 1.791 117.624 115.700 0.222 0.000 2.454 684 S HA 0.470 4.935 4.470 -0.008 0.000 0.306 684 S C -2.820 171.973 174.600 0.321 0.000 1.100 684 S CA -1.791 56.524 58.200 0.192 0.000 1.087 684 S CB 1.697 64.986 63.200 0.149 0.000 1.019 684 S HN 0.514 nan 8.310 nan 0.000 0.480 685 P HA 0.119 nan 4.420 nan 0.000 0.258 685 P C -0.113 177.457 177.300 0.450 0.000 1.563 685 P CA 0.035 63.473 63.100 0.562 0.000 1.241 685 P CB 0.117 31.962 31.700 0.241 0.000 1.811 686 D N 0.729 121.381 120.400 0.421 0.000 2.133 686 D HA -0.192 4.443 4.640 -0.008 0.000 0.195 686 D C 0.556 177.061 176.300 0.342 0.000 0.997 686 D CA 1.533 55.719 54.000 0.310 0.000 0.840 686 D CB -0.399 40.561 40.800 0.267 0.000 0.947 686 D HN 0.408 nan 8.370 nan 0.000 0.452 687 Y N 1.348 121.838 120.300 0.317 0.000 2.304 687 Y HA 0.283 4.828 4.550 -0.008 0.000 0.328 687 Y C -0.174 175.908 175.900 0.304 0.000 1.123 687 Y CA -0.310 57.956 58.100 0.276 0.000 1.218 687 Y CB 0.670 39.315 38.460 0.309 0.000 1.207 687 Y HN -0.330 nan 8.280 nan 0.000 0.495 688 K N 4.579 124.651 120.400 -0.548 0.000 2.482 688 K HA 0.249 4.564 4.320 -0.008 0.000 0.251 688 K C -1.314 174.626 176.600 -1.101 0.000 0.936 688 K CA -0.946 54.956 56.287 -0.642 0.000 0.791 688 K CB 1.753 34.158 32.500 -0.158 0.000 1.213 688 K HN 0.537 nan 8.250 nan 0.000 0.428 689 N N 2.410 120.060 118.700 -1.749 0.000 2.642 689 N HA 0.191 4.926 4.740 -0.008 0.000 0.308 689 N C -1.706 173.047 175.510 -1.263 0.000 1.914 689 N CA -0.522 51.716 53.050 -1.354 0.000 0.893 689 N CB 0.420 38.207 38.487 -1.166 0.000 1.322 689 N HN 0.429 nan 8.380 nan 0.000 0.490 690 W N 1.623 122.457 121.300 -0.777 0.000 2.261 690 W HA 0.334 4.988 4.660 -0.011 0.000 0.323 690 W C 1.086 177.420 176.519 -0.308 0.000 1.243 690 W CA -0.617 56.452 57.345 -0.460 0.000 1.210 690 W CB 0.689 29.934 29.460 -0.358 0.000 1.149 690 W HN 0.017 nan 8.180 nan 0.000 0.562 691 K N 2.461 122.896 120.400 0.058 0.000 2.276 691 K HA 0.416 4.732 4.320 -0.008 0.000 0.259 691 K C 0.353 176.954 176.600 0.000 0.000 1.001 691 K CA -0.389 55.897 56.287 -0.002 0.000 0.927 691 K CB 0.479 32.984 32.500 0.008 0.000 0.969 691 K HN 0.583 nan 8.250 nan 0.000 0.490 692 A N 1.414 124.213 122.820 -0.034 0.000 2.520 692 A HA 0.322 4.637 4.320 -0.008 0.000 0.235 692 A C 1.129 178.687 177.584 -0.044 0.000 1.065 692 A CA 0.604 52.615 52.037 -0.043 0.000 0.764 692 A CB -0.670 18.301 19.000 -0.047 0.000 1.002 692 A HN 1.127 nan 8.150 nan 0.000 0.502 693 G N 0.090 108.857 108.800 -0.054 0.000 2.186 693 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.266 693 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.266 693 G C 0.107 174.970 174.900 -0.063 0.000 0.982 693 G CA 0.902 45.969 45.100 -0.054 0.000 0.670 693 G HN 0.923 nan 8.290 nan 0.000 0.533 694 Q N -0.208 119.546 119.800 -0.077 0.000 2.394 694 Q HA 0.508 4.843 4.340 -0.008 0.000 0.273 694 Q C -2.671 173.124 176.000 -0.341 0.000 1.089 694 Q CA -2.116 53.627 55.803 -0.100 0.000 0.812 694 Q CB 2.550 31.320 28.738 0.053 0.000 1.353 694 Q HN 0.281 nan 8.270 nan 0.000 0.438 695 P HA 0.060 nan 4.420 nan 0.000 0.282 695 P C -0.370 176.834 177.300 -0.160 0.000 1.274 695 P CA -0.085 62.750 63.100 -0.442 0.000 0.770 695 P CB 0.807 32.022 31.700 -0.808 0.000 0.867 696 D N 2.420 122.808 120.400 -0.020 0.000 2.289 696 D HA -0.137 4.499 4.640 -0.008 0.000 0.207 696 D C 0.690 177.046 176.300 0.093 0.000 0.966 696 D CA 0.211 54.243 54.000 0.053 0.000 0.868 696 D CB -0.768 40.112 40.800 0.132 0.000 0.943 696 D HN 0.356 nan 8.370 nan 0.000 0.514 697 N N -0.783 118.000 118.700 0.138 0.000 2.758 697 N HA -0.202 4.533 4.740 -0.008 0.000 0.248 697 N C -0.833 174.817 175.510 0.234 0.000 1.076 697 N CA 0.408 53.535 53.050 0.129 0.000 0.696 697 N CB -1.550 36.897 38.487 -0.066 0.000 0.979 697 N HN 0.527 nan 8.380 nan 0.000 0.550 698 W N 0.645 122.012 121.300 0.112 0.000 2.257 698 W HA 0.327 4.982 4.660 -0.007 0.000 0.337 698 W C 1.215 177.812 176.519 0.131 0.000 1.321 698 W CA 1.466 58.885 57.345 0.124 0.000 1.267 698 W CB -0.012 29.476 29.460 0.047 0.000 1.187 698 W HN 0.780 nan 8.180 nan 0.000 0.565 699 G N 4.094 112.451 108.800 -0.737 0.000 2.132 699 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.234 699 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.234 699 G C 0.549 175.311 174.900 -0.229 0.000 0.989 699 G CA 0.274 45.063 45.100 -0.519 0.000 0.676 699 G HN 1.048 nan 8.290 nan 0.000 0.522 700 H N -0.336 118.590 119.070 -0.240 0.000 2.749 700 H HA 0.479 5.030 4.556 -0.008 0.000 0.306 700 H C 1.188 176.443 175.328 -0.122 0.000 1.091 700 H CA 0.536 56.506 56.048 -0.130 0.000 1.180 700 H CB -0.259 29.446 29.762 -0.095 0.000 1.349 700 H HN 0.477 nan 8.280 nan 0.000 0.570 701 G N -0.159 108.442 108.800 -0.332 0.000 2.714 701 G HA2 -0.021 3.934 3.960 -0.008 0.000 0.204 701 G HA3 -0.021 3.934 3.960 -0.008 0.000 0.204 701 G C 1.065 175.970 174.900 0.008 0.000 1.197 701 G CA -0.305 44.663 45.100 -0.220 0.000 0.642 701 G HN 0.505 nan 8.290 nan 0.000 0.849 702 H N 0.299 119.249 119.070 -0.200 0.000 2.539 702 H HA 0.326 4.877 4.556 -0.007 0.000 0.267 702 H C 1.286 176.567 175.328 -0.078 0.000 0.982 702 H CA 0.060 56.036 56.048 -0.120 0.000 1.146 702 H CB 0.879 30.576 29.762 -0.108 0.000 1.382 702 H HN 0.430 nan 8.280 nan 0.000 0.577 703 G N 0.302 109.123 108.800 0.035 0.000 2.706 703 G HA2 0.103 4.059 3.960 -0.008 0.000 0.307 703 G HA3 0.103 4.059 3.960 -0.008 0.000 0.307 703 G C -2.019 172.892 174.900 0.018 0.000 1.307 703 G CA -0.761 44.357 45.100 0.029 0.000 0.790 703 G HN -0.176 nan 8.290 nan 0.000 0.503 704 P HA 0.197 nan 4.420 nan 0.000 0.241 704 P C 1.124 178.446 177.300 0.036 0.000 1.191 704 P CA 1.538 64.652 63.100 0.024 0.000 0.771 704 P CB 0.459 32.170 31.700 0.019 0.000 0.929 705 G N 0.861 109.696 108.800 0.059 0.000 2.615 705 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.218 705 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.218 705 G C -1.271 173.707 174.900 0.130 0.000 1.339 705 G CA -0.644 44.511 45.100 0.092 0.000 0.884 705 G HN 0.315 nan 8.290 nan 0.000 0.559 706 E N 0.540 120.837 120.200 0.162 0.000 2.165 706 E HA 0.550 4.895 4.350 -0.008 0.000 0.266 706 E C -0.982 175.731 176.600 0.189 0.000 0.889 706 E CA -0.668 55.874 56.400 0.236 0.000 0.756 706 E CB 1.792 31.686 29.700 0.323 0.000 1.131 706 E HN 0.401 nan 8.360 nan 0.000 0.411 707 D N 1.579 122.046 120.400 0.112 0.000 2.539 707 D HA 0.118 4.753 4.640 -0.008 0.000 0.232 707 D C -0.670 175.577 176.300 -0.088 0.000 1.256 707 D CA 0.043 53.976 54.000 -0.112 0.000 0.810 707 D CB 0.537 41.193 40.800 -0.240 0.000 1.090 707 D HN 0.257 nan 8.370 nan 0.000 0.519 708 c N 2.344 121.042 118.600 0.162 0.000 2.301 708 c HA 0.741 5.306 4.570 -0.008 0.000 0.313 708 c C 0.930 175.455 174.090 0.724 0.000 1.121 708 c CA -1.124 55.246 56.329 0.067 0.000 1.507 708 c CB -0.314 41.978 42.510 -0.363 0.000 1.975 708 c HN 0.327 nan 8.230 nan 0.000 0.425 709 A N 2.768 126.056 122.820 0.780 0.000 2.520 709 A HA 0.585 4.901 4.320 -0.008 0.000 0.235 709 A C 0.671 178.622 177.584 0.611 0.000 1.065 709 A CA 0.645 53.093 52.037 0.684 0.000 0.764 709 A CB 0.098 19.311 19.000 0.355 0.000 1.002 709 A HN 1.087 nan 8.150 nan 0.000 0.502 710 G N -0.535 108.567 108.800 0.504 0.000 2.694 710 G HA2 0.565 4.520 3.960 -0.008 0.000 0.290 710 G HA3 0.565 4.520 3.960 -0.008 0.000 0.290 710 G C -1.471 173.568 174.900 0.231 0.000 1.386 710 G CA -0.666 44.516 45.100 0.137 0.000 0.872 710 G HN 0.958 nan 8.290 nan 0.000 0.475 711 L N 1.486 122.758 121.223 0.082 0.000 2.343 711 L HA 0.640 4.975 4.340 -0.008 0.000 0.278 711 L C -0.095 176.855 176.870 0.133 0.000 0.996 711 L CA -1.037 53.893 54.840 0.149 0.000 0.831 711 L CB 1.134 43.238 42.059 0.075 0.000 1.232 711 L HN 0.629 nan 8.230 nan 0.000 0.413 712 I N 1.045 121.731 120.570 0.194 0.000 2.924 712 I HA 0.344 4.509 4.170 -0.008 0.000 0.316 712 I C -0.888 175.316 176.117 0.146 0.000 1.014 712 I CA -0.901 60.502 61.300 0.172 0.000 1.106 712 I CB 1.243 39.356 38.000 0.189 0.000 1.311 712 I HN 0.551 nan 8.210 nan 0.000 0.502 713 Y N 3.392 123.698 120.300 0.010 0.000 2.674 713 Y HA 0.459 5.006 4.550 -0.005 0.000 0.354 713 Y C 0.556 176.448 175.900 -0.014 0.000 1.089 713 Y CA 0.246 58.334 58.100 -0.019 0.000 1.444 713 Y CB -0.030 38.411 38.460 -0.033 0.000 1.187 713 Y HN 0.790 nan 8.280 nan 0.000 0.523 714 A N 2.758 125.362 122.820 -0.360 0.000 2.420 714 A HA 0.347 4.662 4.320 -0.008 0.000 0.220 714 A C 1.286 178.759 177.584 -0.185 0.000 2.885 714 A CA 0.208 52.030 52.037 -0.357 0.000 1.558 714 A CB -1.174 17.698 19.000 -0.213 0.000 0.178 714 A HN 1.722 nan 8.150 nan 0.000 0.541 715 G N 0.265 109.014 108.800 -0.085 0.000 3.626 715 G HA2 -0.021 3.934 3.960 -0.008 0.000 0.241 715 G HA3 -0.021 3.934 3.960 -0.008 0.000 0.241 715 G C 0.262 175.185 174.900 0.037 0.000 1.824 715 G CA 0.660 45.752 45.100 -0.014 0.000 1.511 715 G HN 1.720 nan 8.290 nan 0.000 0.600 716 Q N 1.178 120.941 119.800 -0.062 0.000 2.408 716 Q HA -0.023 4.312 4.340 -0.008 0.000 0.357 716 Q C -0.250 175.772 176.000 0.037 0.000 1.236 716 Q CA 0.833 56.544 55.803 -0.152 0.000 1.053 716 Q CB 0.280 28.936 28.738 -0.136 0.000 1.238 716 Q HN 0.608 nan 8.270 nan 0.000 0.428 717 W N 0.872 122.045 121.300 -0.211 0.000 2.332 717 W HA 0.521 5.179 4.660 -0.003 0.000 0.351 717 W C 0.305 176.754 176.519 -0.116 0.000 1.195 717 W CA -0.976 56.199 57.345 -0.283 0.000 1.334 717 W CB 0.097 29.099 29.460 -0.764 0.000 1.206 717 W HN 0.794 nan 8.180 nan 0.000 0.637 718 N N 0.662 119.549 118.700 0.311 0.000 2.331 718 N HA 0.139 4.874 4.740 -0.008 0.000 0.280 718 N C -1.755 174.051 175.510 0.493 0.000 1.155 718 N CA -0.472 52.786 53.050 0.347 0.000 0.822 718 N CB 1.457 39.946 38.487 0.002 0.000 1.619 718 N HN 0.312 nan 8.380 nan 0.000 0.476 719 D N 1.828 122.509 120.400 0.468 0.000 2.295 719 D HA 0.235 4.870 4.640 -0.008 0.000 0.248 719 D C -0.633 175.893 176.300 0.377 0.000 1.154 719 D CA 0.143 54.497 54.000 0.590 0.000 0.857 719 D CB 0.230 41.396 40.800 0.610 0.000 1.117 719 D HN 0.222 nan 8.370 nan 0.000 0.468 720 F N -0.025 120.196 119.950 0.452 0.000 2.541 720 F HA 0.284 4.807 4.527 -0.007 0.000 0.331 720 F C 0.952 176.996 175.800 0.407 0.000 1.057 720 F CA -1.217 57.018 58.000 0.391 0.000 0.975 720 F CB 1.247 40.469 39.000 0.369 0.000 1.246 720 F HN 0.257 nan 8.300 nan 0.000 0.484 721 Q N 1.226 121.356 119.800 0.550 0.000 2.286 721 Q HA 0.360 4.695 4.340 -0.008 0.000 0.257 721 Q C -0.505 175.768 176.000 0.455 0.000 0.941 721 Q CA -0.565 55.471 55.803 0.389 0.000 0.912 721 Q CB 0.908 29.831 28.738 0.308 0.000 1.192 721 Q HN 0.817 nan 8.270 nan 0.000 0.410 722 c N 2.458 121.217 118.600 0.264 0.000 2.894 722 c HA 0.100 4.665 4.570 -0.008 0.000 0.266 722 c C 1.158 175.370 174.090 0.204 0.000 1.773 722 c CA -0.237 56.180 56.329 0.146 0.000 1.953 722 c CB -0.088 42.373 42.510 -0.081 0.000 1.978 722 c HN 1.123 nan 8.230 nan 0.000 0.615 723 E N -0.491 119.787 120.200 0.129 0.000 4.205 723 E HA -0.205 4.141 4.350 -0.008 0.000 0.310 723 E C -0.339 176.394 176.600 0.220 0.000 0.654 723 E CA 1.869 58.356 56.400 0.145 0.000 1.279 723 E CB -1.551 28.223 29.700 0.124 0.000 1.720 723 E HN 0.824 nan 8.360 nan 0.000 0.403 724 D N -0.197 120.412 120.400 0.349 0.000 2.344 724 D HA 0.315 4.950 4.640 -0.008 0.000 0.244 724 D C -0.023 176.544 176.300 0.445 0.000 1.134 724 D CA -0.176 54.054 54.000 0.382 0.000 0.930 724 D CB 0.968 42.035 40.800 0.446 0.000 1.175 724 D HN -0.180 nan 8.370 nan 0.000 0.437 725 V N 2.109 122.198 119.914 0.293 0.000 2.394 725 V HA 0.490 4.606 4.120 -0.008 0.000 0.282 725 V C -0.392 175.787 176.094 0.143 0.000 1.031 725 V CA -0.405 62.047 62.300 0.252 0.000 0.881 725 V CB 0.697 32.608 31.823 0.147 0.000 0.982 725 V HN 0.554 nan 8.190 nan 0.000 0.451 726 N N 2.921 121.715 118.700 0.158 0.000 2.598 726 N HA 0.363 5.098 4.740 -0.008 0.000 0.263 726 N C -0.895 174.555 175.510 -0.101 0.000 1.254 726 N CA -0.891 52.059 53.050 -0.168 0.000 0.863 726 N CB 1.045 39.089 38.487 -0.738 0.000 1.586 726 N HN 0.588 nan 8.380 nan 0.000 0.491 727 N N -0.005 118.517 118.700 -0.296 0.000 2.235 727 N HA 0.492 5.228 4.740 -0.008 0.000 0.231 727 N C -1.016 174.236 175.510 -0.429 0.000 1.330 727 N CA 0.385 53.094 53.050 -0.568 0.000 0.898 727 N CB 0.304 38.203 38.487 -0.979 0.000 1.151 727 N HN 0.475 nan 8.380 nan 0.000 0.472 728 F N -2.709 116.894 119.950 -0.578 0.000 2.831 728 F HA 0.693 5.215 4.527 -0.008 0.000 0.318 728 F C -1.607 174.102 175.800 -0.152 0.000 1.174 728 F CA -1.169 56.719 58.000 -0.186 0.000 0.918 728 F CB 1.045 40.084 39.000 0.065 0.000 1.364 728 F HN 0.138 nan 8.300 nan 0.000 0.475 729 I N 1.534 122.270 120.570 0.276 0.000 2.571 729 I HA 0.461 4.626 4.170 -0.008 0.000 0.289 729 I C -1.149 175.075 176.117 0.178 0.000 1.115 729 I CA -0.501 60.831 61.300 0.053 0.000 1.045 729 I CB 1.928 39.750 38.000 -0.296 0.000 1.238 729 I HN 0.765 nan 8.210 nan 0.000 0.424 730 c N 3.919 122.633 118.600 0.190 0.000 2.349 730 c HA 0.674 5.240 4.570 -0.008 0.000 0.361 730 c C 0.198 174.305 174.090 0.027 0.000 1.189 730 c CA -0.314 56.089 56.329 0.124 0.000 2.155 730 c CB 1.427 44.077 42.510 0.232 0.000 2.336 730 c HN 0.789 nan 8.230 nan 0.000 0.540 731 E N 0.674 120.748 120.200 -0.211 0.000 2.408 731 E HA 0.650 4.995 4.350 -0.008 0.000 0.275 731 E C -1.756 174.536 176.600 -0.513 0.000 0.935 731 E CA -0.573 55.584 56.400 -0.405 0.000 0.775 731 E CB 1.744 31.127 29.700 -0.529 0.000 1.277 731 E HN 0.817 nan 8.360 nan 0.000 0.455 732 K N 2.052 122.226 120.400 -0.377 0.000 2.584 732 K HA 0.197 4.512 4.320 -0.008 0.000 0.260 732 K C -1.628 174.856 176.600 -0.193 0.000 0.949 732 K CA -0.911 55.207 56.287 -0.281 0.000 0.888 732 K CB 1.233 33.605 32.500 -0.215 0.000 1.330 732 K HN 0.364 nan 8.250 nan 0.000 0.432 733 D N 3.300 123.617 120.400 -0.138 0.000 2.424 733 D HA 0.050 4.686 4.640 -0.008 0.000 0.244 733 D C -0.151 176.096 176.300 -0.089 0.000 1.134 733 D CA 0.143 54.085 54.000 -0.097 0.000 0.881 733 D CB 0.887 41.652 40.800 -0.058 0.000 1.191 733 D HN 0.614 nan 8.370 nan 0.000 0.445 734 R N 0.000 120.455 120.500 -0.076 0.000 2.786 734 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 734 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 734 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 734 R HN 0.000 nan 8.270 nan 0.000 0.535