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_B 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 0.000 174.589 174.600 -0.019 0.000 1.055 606 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 606 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 607 c N 3.432 122.047 118.600 0.025 0.000 2.398 607 c HA 0.638 5.205 4.570 -0.006 0.000 0.364 607 c C -1.886 172.215 174.090 0.019 0.000 1.219 607 c CA -1.273 55.071 56.329 0.024 0.000 2.312 607 c CB 0.210 42.821 42.510 0.169 0.000 2.428 607 c HN 0.331 nan 8.230 nan 0.000 0.564 608 P HA 0.206 nan 4.420 nan 0.000 0.272 608 P C -2.486 174.917 177.300 0.172 0.000 1.230 608 P CA -0.694 62.374 63.100 -0.053 0.000 0.788 608 P CB -0.180 31.343 31.700 -0.296 0.000 0.949 609 P HA -0.080 nan 4.420 nan 0.000 0.264 609 P C -0.159 177.327 177.300 0.310 0.000 1.193 609 P CA 0.725 63.895 63.100 0.116 0.000 0.763 609 P CB 0.052 31.697 31.700 -0.092 0.000 0.810 610 H N -1.780 117.475 119.070 0.308 0.000 3.636 610 H HA -0.144 4.408 4.556 -0.006 0.000 0.179 610 H C -0.566 174.975 175.328 0.355 0.000 0.968 610 H CA -0.004 56.219 56.048 0.292 0.000 1.220 610 H CB -1.532 28.399 29.762 0.281 0.000 1.023 610 H HN 0.413 nan 8.280 nan 0.000 0.366 611 W N 2.085 123.606 121.300 0.369 0.000 2.570 611 W HA 0.499 5.156 4.660 -0.005 0.000 0.337 611 W C 0.037 176.758 176.519 0.336 0.000 1.067 611 W CA -0.443 57.130 57.345 0.381 0.000 1.229 611 W CB 0.902 30.537 29.460 0.290 0.000 1.355 611 W HN -0.100 nan 8.180 nan 0.000 0.555 612 K N 1.749 122.523 120.400 0.623 0.000 2.156 612 K HA 0.316 4.632 4.320 -0.006 0.000 0.250 612 K C -0.423 176.555 176.600 0.630 0.000 0.955 612 K CA -0.997 55.630 56.287 0.566 0.000 0.855 612 K CB 1.675 34.482 32.500 0.513 0.000 1.101 612 K HN 0.414 nan 8.250 nan 0.000 0.434 613 N N 1.666 120.649 118.700 0.473 0.000 2.443 613 N HA 0.440 5.177 4.740 -0.006 0.000 0.295 613 N C -1.694 173.842 175.510 0.043 0.000 1.076 613 N CA -0.334 52.887 53.050 0.284 0.000 0.919 613 N CB 0.775 39.369 38.487 0.178 0.000 1.176 613 N HN 0.368 nan 8.380 nan 0.000 0.487 614 F N 2.782 122.510 119.950 -0.370 0.000 2.670 614 F HA 0.186 4.710 4.527 -0.005 0.000 0.332 614 F C 0.390 175.984 175.800 -0.342 0.000 1.179 614 F CA 0.054 57.588 58.000 -0.777 0.000 1.076 614 F CB 0.628 38.442 39.000 -1.978 0.000 1.322 614 F HN 0.705 nan 8.300 nan 0.000 0.515 615 T N 2.720 116.768 114.554 -0.844 0.000 14.009 615 T HA -0.281 4.066 4.350 -0.006 0.000 0.419 615 T C 0.200 174.749 174.700 -0.252 0.000 1.441 615 T CA 2.094 63.851 62.100 -0.572 0.000 2.337 615 T CB -0.956 67.566 68.868 -0.578 0.000 2.767 615 T HN 0.888 nan 8.240 nan 0.000 0.345 616 D N 2.228 122.540 120.400 -0.146 0.000 2.650 616 D HA 0.316 4.953 4.640 -0.006 0.000 0.265 616 D C -0.187 176.089 176.300 -0.039 0.000 1.339 616 D CA -0.255 53.697 54.000 -0.080 0.000 0.816 616 D CB 0.121 40.876 40.800 -0.074 0.000 1.091 616 D HN 0.544 nan 8.370 nan 0.000 0.483 617 K N -0.410 119.997 120.400 0.012 0.000 2.340 617 K HA 0.699 5.016 4.320 -0.006 0.000 0.244 617 K C -0.963 175.722 176.600 0.142 0.000 0.973 617 K CA -0.746 55.550 56.287 0.014 0.000 0.828 617 K CB 2.343 34.810 32.500 -0.055 0.000 1.226 617 K HN -0.020 nan 8.250 nan 0.000 0.437 618 c N 1.641 120.289 118.600 0.080 0.000 2.379 618 c HA 0.533 5.099 4.570 -0.006 0.000 0.323 618 c C -1.111 173.242 174.090 0.438 0.000 1.262 618 c CA -0.921 55.621 56.329 0.354 0.000 1.581 618 c CB -0.519 42.126 42.510 0.225 0.000 2.221 618 c HN 0.622 nan 8.230 nan 0.000 0.497 619 Y N 1.107 121.749 120.300 0.570 0.000 2.409 619 Y HA 0.504 5.051 4.550 -0.006 0.000 0.343 619 Y C -0.326 175.710 175.900 0.227 0.000 0.973 619 Y CA -0.865 57.473 58.100 0.396 0.000 1.064 619 Y CB 0.900 39.635 38.460 0.459 0.000 1.207 619 Y HN 0.686 nan 8.280 nan 0.000 0.452 620 Y N 3.527 123.642 120.300 -0.307 0.000 2.328 620 Y HA 0.569 5.116 4.550 -0.006 0.000 0.337 620 Y C -1.783 173.847 175.900 -0.451 0.000 0.966 620 Y CA -1.926 55.759 58.100 -0.692 0.000 1.136 620 Y CB 0.517 37.992 38.460 -1.641 0.000 1.170 620 Y HN 0.489 nan 8.280 nan 0.000 0.470 621 F N 5.146 124.499 119.950 -0.995 0.000 2.303 621 F HA 0.266 4.789 4.527 -0.007 0.000 0.368 621 F C 0.706 175.854 175.800 -1.088 0.000 1.105 621 F CA -0.706 56.808 58.000 -0.810 0.000 1.153 621 F CB 0.492 39.147 39.000 -0.574 0.000 1.362 621 F HN 0.547 nan 8.300 nan 0.000 0.511 622 S N 1.519 116.597 115.700 -1.037 0.000 2.559 622 S HA 0.093 4.560 4.470 -0.006 0.000 0.282 622 S C 0.794 175.087 174.600 -0.511 0.000 1.336 622 S CA -0.605 57.016 58.200 -0.966 0.000 1.037 622 S CB 1.072 63.266 63.200 -1.676 0.000 0.853 622 S HN 0.365 nan 8.310 nan 0.000 0.523 623 V N 1.794 121.506 119.914 -0.337 0.000 2.788 623 V HA 0.209 4.326 4.120 -0.006 0.000 0.241 623 V C 1.393 177.382 176.094 -0.175 0.000 1.083 623 V CA 1.051 63.233 62.300 -0.196 0.000 1.103 623 V CB -0.707 31.058 31.823 -0.097 0.000 0.800 623 V HN 0.969 nan 8.190 nan 0.000 0.476 624 E N 0.798 120.904 120.200 -0.156 0.000 2.345 624 E HA 0.258 4.604 4.350 -0.006 0.000 0.259 624 E C -0.577 175.988 176.600 -0.059 0.000 1.117 624 E CA -0.471 55.880 56.400 -0.081 0.000 0.913 624 E CB 0.871 30.562 29.700 -0.015 0.000 1.057 624 E HN 0.327 nan 8.360 nan 0.000 0.432 625 K N 1.968 122.366 120.400 -0.004 0.000 2.138 625 K HA 0.360 4.676 4.320 -0.006 0.000 0.263 625 K C -0.631 176.044 176.600 0.126 0.000 0.965 625 K CA -0.646 55.665 56.287 0.040 0.000 0.868 625 K CB 1.344 33.826 32.500 -0.030 0.000 1.083 625 K HN 0.372 nan 8.250 nan 0.000 0.443 626 E N 1.446 121.774 120.200 0.214 0.000 2.445 626 E HA 0.313 4.659 4.350 -0.006 0.000 0.279 626 E C -0.530 176.257 176.600 0.311 0.000 1.018 626 E CA -0.785 55.722 56.400 0.178 0.000 0.816 626 E CB 1.742 31.473 29.700 0.051 0.000 1.356 626 E HN 0.383 nan 8.360 nan 0.000 0.462 627 I N 1.434 122.120 120.570 0.192 0.000 2.638 627 I HA -0.019 4.148 4.170 -0.006 0.000 0.286 627 I C 1.689 177.803 176.117 -0.005 0.000 1.088 627 I CA -0.055 61.377 61.300 0.220 0.000 1.397 627 I CB 0.300 38.369 38.000 0.115 0.000 1.414 627 I HN 0.580 nan 8.210 nan 0.000 0.566 628 F N 3.796 123.478 119.950 -0.446 0.000 2.045 628 F HA -0.357 4.166 4.527 -0.006 0.000 0.297 628 F C 2.395 177.882 175.800 -0.522 0.000 1.114 628 F CA 2.503 59.871 58.000 -1.054 0.000 1.207 628 F CB -0.063 38.244 39.000 -1.156 0.000 0.964 628 F HN 0.624 nan 8.300 nan 0.000 0.486 629 E N 0.416 120.500 120.200 -0.193 0.000 2.160 629 E HA -0.209 4.137 4.350 -0.006 0.000 0.195 629 E C 1.782 178.250 176.600 -0.219 0.000 0.991 629 E CA 1.868 58.166 56.400 -0.170 0.000 0.810 629 E CB -0.550 29.131 29.700 -0.033 0.000 0.742 629 E HN 0.454 nan 8.360 nan 0.000 0.466 630 D N -0.282 120.006 120.400 -0.186 0.000 2.117 630 D HA -0.106 4.530 4.640 -0.006 0.000 0.197 630 D C 1.750 177.882 176.300 -0.280 0.000 0.987 630 D CA 1.666 55.578 54.000 -0.147 0.000 0.829 630 D CB -0.456 40.301 40.800 -0.072 0.000 0.961 630 D HN 0.330 nan 8.370 nan 0.000 0.460 631 A N 0.871 123.383 122.820 -0.513 0.000 1.873 631 A HA -0.182 4.134 4.320 -0.006 0.000 0.215 631 A C 2.071 179.275 177.584 -0.634 0.000 1.186 631 A CA 1.689 53.175 52.037 -0.918 0.000 0.616 631 A CB -0.485 17.908 19.000 -1.012 0.000 0.823 631 A HN 0.155 nan 8.150 nan 0.000 0.442 632 K N -0.330 119.696 120.400 -0.623 0.000 2.074 632 K HA -0.145 4.171 4.320 -0.006 0.000 0.209 632 K C 1.815 178.293 176.600 -0.202 0.000 1.048 632 K CA 1.708 57.741 56.287 -0.425 0.000 0.926 632 K CB -0.316 31.930 32.500 -0.423 0.000 0.713 632 K HN 0.489 nan 8.250 nan 0.000 0.444 633 L N -0.234 120.888 121.223 -0.169 0.000 2.109 633 L HA -0.091 4.245 4.340 -0.006 0.000 0.207 633 L C 2.300 179.144 176.870 -0.044 0.000 1.086 633 L CA 0.663 55.453 54.840 -0.083 0.000 0.760 633 L CB -0.396 41.626 42.059 -0.061 0.000 0.910 633 L HN 0.182 nan 8.230 nan 0.000 0.437 634 F N 0.521 120.356 119.950 -0.191 0.000 2.069 634 F HA -0.306 4.218 4.527 -0.005 0.000 0.298 634 F C 2.543 178.323 175.800 -0.033 0.000 1.113 634 F CA 1.838 59.774 58.000 -0.107 0.000 1.214 634 F CB -0.390 38.518 39.000 -0.153 0.000 0.978 634 F HN 0.062 nan 8.300 nan 0.000 0.474 635 c N 0.233 118.916 118.600 0.138 0.000 2.425 635 c HA -0.149 4.417 4.570 -0.006 0.000 0.277 635 c C 2.585 176.670 174.090 -0.008 0.000 1.280 635 c CA 1.198 57.594 56.329 0.113 0.000 1.744 635 c CB -1.313 41.275 42.510 0.129 0.000 1.989 635 c HN 0.535 nan 8.230 nan 0.000 0.491 636 E N 0.895 121.075 120.200 -0.033 0.000 2.204 636 E HA -0.165 4.181 4.350 -0.006 0.000 0.195 636 E C 1.407 177.965 176.600 -0.070 0.000 0.990 636 E CA 1.075 57.455 56.400 -0.034 0.000 0.821 636 E CB -0.091 29.594 29.700 -0.025 0.000 0.750 636 E HN 0.643 nan 8.360 nan 0.000 0.477 637 D N 0.212 120.541 120.400 -0.119 0.000 2.312 637 D HA -0.088 4.548 4.640 -0.006 0.000 0.211 637 D C 0.898 177.103 176.300 -0.158 0.000 0.964 637 D CA 0.689 54.602 54.000 -0.145 0.000 0.877 637 D CB 0.159 40.845 40.800 -0.190 0.000 0.924 637 D HN 0.032 nan 8.370 nan 0.000 0.515 638 K N 0.310 120.619 120.400 -0.152 0.000 2.446 638 K HA 0.184 4.500 4.320 -0.006 0.000 0.203 638 K C 0.299 176.827 176.600 -0.121 0.000 1.027 638 K CA -0.368 55.849 56.287 -0.117 0.000 1.166 638 K CB 0.416 32.935 32.500 0.030 0.000 0.869 638 K HN -0.227 nan 8.250 nan 0.000 0.504 639 S N 0.479 116.119 115.700 -0.100 0.000 3.635 639 S HA -0.150 4.316 4.470 -0.006 0.000 0.328 639 S C 0.220 174.762 174.600 -0.096 0.000 1.135 639 S CA 0.929 59.073 58.200 -0.093 0.000 0.942 639 S CB -1.620 61.509 63.200 -0.119 0.000 0.930 639 S HN 0.687 nan 8.310 nan 0.000 0.512 640 S N -0.000 115.659 115.700 -0.068 0.000 2.851 640 S HA 0.925 5.392 4.470 -0.006 0.000 0.317 640 S C -0.775 173.757 174.600 -0.114 0.000 1.144 640 S CA -0.563 57.554 58.200 -0.138 0.000 0.862 640 S CB 1.677 64.878 63.200 0.002 0.000 1.259 640 S HN 0.781 nan 8.310 nan 0.000 0.564 641 H N -1.675 117.338 119.070 -0.094 0.000 2.980 641 H HA 0.653 5.205 4.556 -0.006 0.000 0.367 641 H C -0.975 174.244 175.328 -0.182 0.000 1.206 641 H CA -1.145 54.815 56.048 -0.147 0.000 1.126 641 H CB 0.037 29.655 29.762 -0.240 0.000 1.838 641 H HN 0.628 nan 8.280 nan 0.000 0.552 642 L N 1.632 122.890 121.223 0.058 0.000 2.543 642 L HA -0.003 4.333 4.340 -0.006 0.000 0.285 642 L C 0.573 177.467 176.870 0.041 0.000 1.236 642 L CA -0.222 54.666 54.840 0.078 0.000 0.871 642 L CB 0.374 42.486 42.059 0.089 0.000 1.121 642 L HN 0.545 nan 8.230 nan 0.000 0.501 643 V N 5.053 124.970 119.914 0.006 0.000 2.814 643 V HA -0.067 4.049 4.120 -0.006 0.000 0.307 643 V C -0.000 176.077 176.094 -0.028 0.000 1.089 643 V CA 0.590 62.845 62.300 -0.074 0.000 1.212 643 V CB 0.071 31.910 31.823 0.027 0.000 0.912 643 V HN 0.374 nan 8.190 nan 0.000 0.497 644 F N 6.309 126.114 119.950 -0.242 0.000 2.443 644 F HA 0.566 5.089 4.527 -0.007 0.000 0.335 644 F C 0.291 175.647 175.800 -0.740 0.000 1.104 644 F CA -0.990 56.399 58.000 -1.018 0.000 1.013 644 F CB 1.614 40.078 39.000 -0.893 0.000 1.136 644 F HN 0.261 nan 8.300 nan 0.000 0.470 645 I N 3.586 123.696 120.570 -0.766 0.000 2.405 645 I HA 0.222 4.389 4.170 -0.006 0.000 0.280 645 I C -0.175 176.084 176.117 0.236 0.000 1.027 645 I CA -0.380 60.941 61.300 0.034 0.000 1.161 645 I CB 0.856 39.133 38.000 0.462 0.000 1.300 645 I HN 0.588 nan 8.210 nan 0.000 0.463 646 N N 3.712 122.484 118.700 0.120 0.000 2.230 646 N HA 0.105 4.841 4.740 -0.006 0.000 0.202 646 N C 0.104 175.685 175.510 0.119 0.000 1.119 646 N CA 0.164 53.337 53.050 0.205 0.000 0.851 646 N CB 0.894 39.446 38.487 0.108 0.000 0.990 646 N HN 0.692 nan 8.380 nan 0.000 0.497 647 T N -4.132 110.361 114.554 -0.103 0.000 2.821 647 T HA 0.338 4.685 4.350 -0.006 0.000 0.306 647 T C 0.725 174.984 174.700 -0.734 0.000 1.313 647 T CA -0.839 61.064 62.100 -0.327 0.000 1.012 647 T CB 2.671 71.496 68.868 -0.073 0.000 1.298 647 T HN -0.098 nan 8.240 nan 0.000 0.502 648 R N 0.279 120.354 120.500 -0.709 0.000 2.090 648 R HA -0.056 4.280 4.340 -0.006 0.000 0.228 648 R C 1.535 177.735 176.300 -0.167 0.000 1.110 648 R CA 1.818 57.622 56.100 -0.495 0.000 0.973 648 R CB -0.293 29.923 30.300 -0.140 0.000 0.869 648 R HN 0.764 nan 8.270 nan 0.000 0.440 649 E N 0.553 120.717 120.200 -0.060 0.000 2.110 649 E HA -0.202 4.144 4.350 -0.006 0.000 0.193 649 E C 1.709 178.351 176.600 0.070 0.000 0.988 649 E CA 1.493 57.939 56.400 0.077 0.000 0.804 649 E CB -0.110 29.697 29.700 0.179 0.000 0.745 649 E HN 0.474 nan 8.360 nan 0.000 0.458 650 E N 0.211 120.442 120.200 0.052 0.000 2.072 650 E HA -0.240 4.106 4.350 -0.006 0.000 0.190 650 E C 2.066 178.651 176.600 -0.024 0.000 0.982 650 E CA 0.916 57.309 56.400 -0.011 0.000 0.803 650 E CB 0.097 29.890 29.700 0.156 0.000 0.755 650 E HN 0.109 nan 8.360 nan 0.000 0.453 651 Q N 0.908 120.706 119.800 -0.004 0.000 2.084 651 Q HA -0.217 4.120 4.340 -0.006 0.000 0.202 651 Q C 1.951 177.961 176.000 0.017 0.000 0.978 651 Q CA 2.021 57.877 55.803 0.088 0.000 0.844 651 Q CB -0.089 28.736 28.738 0.146 0.000 0.898 651 Q HN 0.328 nan 8.270 nan 0.000 0.426 652 Q N -1.249 118.539 119.800 -0.019 0.000 2.050 652 Q HA -0.188 4.148 4.340 -0.006 0.000 0.202 652 Q C 1.794 177.741 176.000 -0.089 0.000 0.980 652 Q CA 1.594 57.375 55.803 -0.038 0.000 0.840 652 Q CB -0.525 28.210 28.738 -0.005 0.000 0.898 652 Q HN 0.558 nan 8.270 nan 0.000 0.424 653 W N 1.461 122.551 121.300 -0.349 0.000 2.355 653 W HA -0.170 4.486 4.660 -0.005 0.000 0.309 653 W C 1.703 177.971 176.519 -0.419 0.000 1.206 653 W CA 1.344 58.384 57.345 -0.508 0.000 1.284 653 W CB -0.256 28.479 29.460 -1.208 0.000 1.145 653 W HN 0.013 nan 8.180 nan 0.000 0.502 654 I N 0.888 121.299 120.570 -0.265 0.000 2.208 654 I HA -0.364 3.802 4.170 -0.006 0.000 0.245 654 I C 2.573 178.502 176.117 -0.312 0.000 1.097 654 I CA 2.069 63.200 61.300 -0.282 0.000 1.363 654 I CB -0.696 37.320 38.000 0.027 0.000 1.051 654 I HN -0.019 nan 8.210 nan 0.000 0.413 655 K N 0.865 121.130 120.400 -0.226 0.000 2.211 655 K HA -0.175 4.141 4.320 -0.006 0.000 0.203 655 K C 2.008 178.412 176.600 -0.327 0.000 1.050 655 K CA 1.102 57.247 56.287 -0.236 0.000 0.945 655 K CB 0.159 32.551 32.500 -0.180 0.000 0.732 655 K HN 0.064 nan 8.250 nan 0.000 0.451 656 K N 0.416 120.582 120.400 -0.389 0.000 2.217 656 K HA -0.058 4.259 4.320 -0.006 0.000 0.202 656 K C 1.850 178.147 176.600 -0.505 0.000 1.051 656 K CA 0.878 56.932 56.287 -0.388 0.000 0.952 656 K CB 0.134 32.416 32.500 -0.363 0.000 0.736 656 K HN 0.270 nan 8.250 nan 0.000 0.453 657 Q N -0.275 119.077 119.800 -0.748 0.000 2.472 657 Q HA 0.105 4.442 4.340 -0.006 0.000 0.208 657 Q C 0.655 176.197 176.000 -0.763 0.000 0.958 657 Q CA 0.360 55.607 55.803 -0.926 0.000 0.932 657 Q CB -0.019 27.817 28.738 -1.503 0.000 1.007 657 Q HN 0.308 nan 8.270 nan 0.000 0.508 658 M N 1.174 120.491 119.600 -0.473 0.000 2.725 658 M HA 0.060 4.537 4.480 -0.006 0.000 0.322 658 M C 0.900 177.162 176.300 -0.064 0.000 1.393 658 M CA -0.245 54.910 55.300 -0.242 0.000 1.452 658 M CB 0.616 33.151 32.600 -0.108 0.000 1.242 658 M HN -0.177 nan 8.290 nan 0.000 0.487 659 V N 1.527 121.365 119.914 -0.127 0.000 2.283 659 V HA -0.063 4.053 4.120 -0.006 0.000 0.243 659 V C 1.519 177.622 176.094 0.016 0.000 1.039 659 V CA 1.471 63.737 62.300 -0.056 0.000 1.016 659 V CB -0.897 30.853 31.823 -0.121 0.000 0.650 659 V HN 0.892 nan 8.190 nan 0.000 0.449 660 G N -0.700 108.097 108.800 -0.005 0.000 2.544 660 G HA2 0.205 4.161 3.960 -0.006 0.000 0.242 660 G HA3 0.205 4.161 3.960 -0.006 0.000 0.242 660 G C 0.342 175.251 174.900 0.015 0.000 1.247 660 G CA -0.322 44.764 45.100 -0.023 0.000 0.840 660 G HN 0.274 nan 8.290 nan 0.000 0.578 661 R N -0.162 120.208 120.500 -0.215 0.000 2.363 661 R HA 0.151 4.487 4.340 -0.006 0.000 0.236 661 R C 0.108 176.384 176.300 -0.040 0.000 0.966 661 R CA -0.026 55.828 56.100 -0.409 0.000 1.100 661 R CB 0.050 29.953 30.300 -0.662 0.000 1.125 661 R HN 0.706 nan 8.270 nan 0.000 0.514 662 E N -0.425 119.791 120.200 0.027 0.000 2.301 662 E HA 0.207 4.554 4.350 -0.006 0.000 0.275 662 E C -0.308 176.315 176.600 0.038 0.000 1.030 662 E CA -0.663 55.717 56.400 -0.032 0.000 0.852 662 E CB 0.974 30.587 29.700 -0.145 0.000 1.060 662 E HN 0.053 nan 8.360 nan 0.000 0.401 663 S N 2.301 117.959 115.700 -0.069 0.000 2.562 663 S HA 0.285 4.751 4.470 -0.006 0.000 0.275 663 S C -0.435 174.000 174.600 -0.276 0.000 1.281 663 S CA -0.822 57.354 58.200 -0.040 0.000 1.045 663 S CB 0.380 63.545 63.200 -0.058 0.000 0.962 663 S HN 0.559 nan 8.310 nan 0.000 0.503 664 H N 0.788 119.782 119.070 -0.127 0.000 2.489 664 H HA 0.237 4.790 4.556 -0.006 0.000 0.343 664 H C -0.691 174.639 175.328 0.004 0.000 1.086 664 H CA -0.615 55.368 56.048 -0.108 0.000 1.198 664 H CB 0.844 30.571 29.762 -0.058 0.000 1.490 664 H HN 0.711 nan 8.280 nan 0.000 0.504 665 W N 3.947 125.319 121.300 0.120 0.000 2.148 665 W HA 0.162 4.819 4.660 -0.004 0.000 0.347 665 W C 0.892 177.545 176.519 0.223 0.000 1.288 665 W CA -0.253 57.200 57.345 0.182 0.000 1.252 665 W CB 0.347 29.939 29.460 0.219 0.000 1.156 665 W HN 0.448 nan 8.180 nan 0.000 0.580 666 I N -0.827 120.077 120.570 0.557 0.000 3.206 666 I HA 0.751 4.917 4.170 -0.006 0.000 0.313 666 I C 0.749 177.202 176.117 0.560 0.000 1.103 666 I CA -1.505 60.046 61.300 0.419 0.000 0.985 666 I CB 1.705 39.860 38.000 0.259 0.000 1.240 666 I HN 0.496 nan 8.210 nan 0.000 0.464 667 G N 2.552 111.736 108.800 0.640 0.000 3.471 667 G HA2 0.410 4.366 3.960 -0.006 0.000 0.254 667 G HA3 0.410 4.366 3.960 -0.006 0.000 0.254 667 G C -0.636 174.758 174.900 0.823 0.000 1.199 667 G CA 0.102 45.674 45.100 0.786 0.000 1.683 667 G HN 0.351 nan 8.290 nan 0.000 0.625 668 L N 0.678 122.209 121.223 0.514 0.000 2.356 668 L HA 0.775 5.111 4.340 -0.006 0.000 0.277 668 L C -0.350 176.679 176.870 0.266 0.000 0.996 668 L CA -0.119 54.817 54.840 0.159 0.000 0.822 668 L CB 2.303 44.165 42.059 -0.328 0.000 1.256 668 L HN 0.057 nan 8.230 nan 0.000 0.413 669 T N 2.068 116.682 114.554 0.100 0.000 2.816 669 T HA 0.436 4.782 4.350 -0.006 0.000 0.299 669 T C -0.912 173.381 174.700 -0.678 0.000 1.230 669 T CA -0.247 61.672 62.100 -0.302 0.000 1.007 669 T CB 1.915 70.594 68.868 -0.314 0.000 1.289 669 T HN 0.638 nan 8.240 nan 0.000 0.508 670 D N -0.908 118.820 120.400 -1.121 0.000 2.594 670 D HA 0.053 4.689 4.640 -0.006 0.000 0.256 670 D C 1.368 177.341 176.300 -0.546 0.000 1.393 670 D CA 0.003 53.414 54.000 -0.982 0.000 0.797 670 D CB -0.346 39.458 40.800 -1.660 0.000 1.110 670 D HN 0.402 nan 8.370 nan 0.000 0.495 671 S N -0.265 115.180 115.700 -0.426 0.000 2.447 671 S HA -0.156 4.311 4.470 -0.006 0.000 0.233 671 S C 1.672 176.169 174.600 -0.171 0.000 1.006 671 S CA 0.993 59.039 58.200 -0.257 0.000 0.957 671 S CB -0.008 63.062 63.200 -0.217 0.000 0.773 671 S HN 0.340 nan 8.310 nan 0.000 0.507 672 E N 1.471 121.572 120.200 -0.165 0.000 2.024 672 E HA 0.085 4.431 4.350 -0.006 0.000 0.190 672 E C 1.238 177.775 176.600 -0.105 0.000 0.974 672 E CA 0.185 56.521 56.400 -0.108 0.000 0.810 672 E CB 0.184 29.833 29.700 -0.085 0.000 0.775 672 E HN 0.311 nan 8.360 nan 0.000 0.453 673 R N 1.598 122.024 120.500 -0.123 0.000 2.790 673 R HA 0.078 4.414 4.340 -0.006 0.000 0.274 673 R C -0.955 175.263 176.300 -0.137 0.000 1.334 673 R CA -0.312 55.726 56.100 -0.103 0.000 1.543 673 R CB 0.427 30.680 30.300 -0.077 0.000 1.154 673 R HN 0.075 nan 8.270 nan 0.000 0.601 674 E N 2.145 122.262 120.200 -0.137 0.000 2.812 674 E HA -0.261 4.086 4.350 -0.006 0.000 0.276 674 E C 0.509 177.041 176.600 -0.114 0.000 0.946 674 E CA 1.215 57.527 56.400 -0.145 0.000 0.971 674 E CB 0.192 29.832 29.700 -0.100 0.000 0.960 674 E HN 0.660 nan 8.360 nan 0.000 0.479 675 N N 1.664 120.308 118.700 -0.092 0.000 2.946 675 N HA -0.229 4.507 4.740 -0.006 0.000 0.207 675 N C -1.112 174.433 175.510 0.058 0.000 0.906 675 N CA 1.621 54.683 53.050 0.021 0.000 1.035 675 N CB -0.776 37.701 38.487 -0.018 0.000 0.998 675 N HN 0.702 nan 8.380 nan 0.000 0.595 676 E N 0.019 120.175 120.200 -0.072 0.000 2.102 676 E HA 0.196 4.543 4.350 -0.006 0.000 0.263 676 E C -0.862 175.669 176.600 -0.116 0.000 0.894 676 E CA -0.605 55.786 56.400 -0.014 0.000 0.746 676 E CB 0.382 30.064 29.700 -0.031 0.000 1.129 676 E HN 0.124 nan 8.360 nan 0.000 0.416 677 W N 3.093 124.372 121.300 -0.035 0.000 2.365 677 W HA 0.342 4.999 4.660 -0.006 0.000 0.316 677 W C 0.280 176.726 176.519 -0.121 0.000 1.164 677 W CA -0.328 56.985 57.345 -0.054 0.000 1.204 677 W CB 0.845 30.322 29.460 0.029 0.000 1.213 677 W HN 0.187 nan 8.180 nan 0.000 0.539 678 K N 1.328 121.718 120.400 -0.017 0.000 2.536 678 K HA 0.377 4.693 4.320 -0.006 0.000 0.269 678 K C -1.150 175.348 176.600 -0.171 0.000 0.965 678 K CA -1.018 55.196 56.287 -0.121 0.000 0.860 678 K CB 1.872 34.339 32.500 -0.056 0.000 1.423 678 K HN 0.378 nan 8.250 nan 0.000 0.438 679 W N 1.934 123.151 121.300 -0.138 0.000 2.126 679 W HA 0.146 4.803 4.660 -0.006 0.000 0.346 679 W C 1.338 177.652 176.519 -0.341 0.000 1.279 679 W CA -0.646 56.470 57.345 -0.381 0.000 1.259 679 W CB 0.318 29.235 29.460 -0.905 0.000 1.133 679 W HN 0.466 nan 8.180 nan 0.000 0.592 680 L N 1.618 122.915 121.223 0.124 0.000 2.450 680 L HA -0.231 4.106 4.340 -0.006 0.000 0.225 680 L C 1.894 178.816 176.870 0.087 0.000 1.145 680 L CA 1.062 56.032 54.840 0.216 0.000 0.801 680 L CB -0.635 41.699 42.059 0.459 0.000 0.924 680 L HN 0.551 nan 8.230 nan 0.000 0.447 681 D N -0.838 119.488 120.400 -0.123 0.000 2.340 681 D HA 0.020 4.656 4.640 -0.006 0.000 0.220 681 D C 1.498 177.774 176.300 -0.040 0.000 1.039 681 D CA 0.839 54.801 54.000 -0.063 0.000 0.866 681 D CB 0.380 41.099 40.800 -0.135 0.000 0.913 681 D HN 0.249 nan 8.370 nan 0.000 0.523 682 G N -0.537 108.241 108.800 -0.037 0.000 2.234 682 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.235 682 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.235 682 G C 0.531 175.429 174.900 -0.003 0.000 0.997 682 G CA 0.263 45.355 45.100 -0.014 0.000 0.623 682 G HN 0.479 nan 8.290 nan 0.000 0.514 683 T N 1.927 116.484 114.554 0.004 0.000 2.926 683 T HA 0.493 4.839 4.350 -0.006 0.000 0.307 683 T C 0.834 175.580 174.700 0.077 0.000 1.059 683 T CA 0.775 62.912 62.100 0.062 0.000 1.122 683 T CB 1.133 70.060 68.868 0.098 0.000 0.972 683 T HN 1.198 nan 8.240 nan 0.000 0.545 684 S N 4.175 119.924 115.700 0.081 0.000 2.480 684 S HA 0.480 4.946 4.470 -0.006 0.000 0.286 684 S C -2.639 172.037 174.600 0.126 0.000 1.180 684 S CA -1.565 56.667 58.200 0.054 0.000 1.075 684 S CB 0.953 64.192 63.200 0.065 0.000 0.996 684 S HN 0.460 nan 8.310 nan 0.000 0.487 685 P HA 0.208 nan 4.420 nan 0.000 0.267 685 P C -0.389 177.076 177.300 0.275 0.000 1.209 685 P CA -0.048 63.225 63.100 0.289 0.000 0.763 685 P CB 0.770 32.579 31.700 0.182 0.000 0.816 686 D N 1.442 122.034 120.400 0.319 0.000 2.202 686 D HA -0.066 4.570 4.640 -0.006 0.000 0.214 686 D C 0.543 176.997 176.300 0.258 0.000 0.967 686 D CA 1.133 55.277 54.000 0.240 0.000 0.871 686 D CB -0.620 40.314 40.800 0.222 0.000 1.020 686 D HN 0.449 nan 8.370 nan 0.000 0.474 687 Y N 1.730 122.177 120.300 0.244 0.000 2.377 687 Y HA 0.312 4.858 4.550 -0.006 0.000 0.330 687 Y C -0.370 175.672 175.900 0.237 0.000 1.108 687 Y CA -0.197 58.027 58.100 0.207 0.000 1.308 687 Y CB 0.420 39.020 38.460 0.234 0.000 1.216 687 Y HN -0.349 nan 8.280 nan 0.000 0.518 688 K N 3.593 123.506 120.400 -0.811 0.000 2.443 688 K HA 0.400 4.716 4.320 -0.006 0.000 0.251 688 K C -1.183 174.545 176.600 -1.453 0.000 0.972 688 K CA -1.013 54.784 56.287 -0.816 0.000 0.833 688 K CB 1.572 33.943 32.500 -0.216 0.000 1.317 688 K HN 0.535 nan 8.250 nan 0.000 0.441 689 N N 0.727 118.318 118.700 -1.849 0.000 2.605 689 N HA 0.182 4.918 4.740 -0.006 0.000 0.265 689 N C -1.822 172.963 175.510 -1.209 0.000 1.625 689 N CA -0.418 51.760 53.050 -1.453 0.000 0.862 689 N CB 0.182 37.801 38.487 -1.447 0.000 1.415 689 N HN 0.496 nan 8.380 nan 0.000 0.513 690 W N 1.589 122.519 121.300 -0.617 0.000 2.184 690 W HA 0.341 4.996 4.660 -0.008 0.000 0.338 690 W C 1.288 177.650 176.519 -0.262 0.000 1.257 690 W CA -0.470 56.687 57.345 -0.313 0.000 1.243 690 W CB 0.678 29.978 29.460 -0.267 0.000 1.122 690 W HN 0.019 nan 8.180 nan 0.000 0.585 691 K N 1.718 122.201 120.400 0.138 0.000 2.136 691 K HA 0.359 4.675 4.320 -0.006 0.000 0.237 691 K C 1.212 177.763 176.600 -0.083 0.000 1.048 691 K CA 0.282 56.580 56.287 0.017 0.000 0.880 691 K CB 0.371 32.891 32.500 0.033 0.000 1.105 691 K HN 0.582 nan 8.250 nan 0.000 0.507 692 A N 1.038 123.807 122.820 -0.086 0.000 2.947 692 A HA -0.223 4.093 4.320 -0.006 0.000 0.212 692 A C 1.478 178.640 177.584 -0.702 0.000 0.963 692 A CA 2.090 54.015 52.037 -0.187 0.000 1.102 692 A CB -1.933 17.152 19.000 0.143 0.000 0.676 692 A HN 0.871 nan 8.150 nan 0.000 0.518 693 G N -0.585 107.221 108.800 -1.656 0.000 3.452 693 G HA2 0.411 4.367 3.960 -0.006 0.000 0.258 693 G HA3 0.411 4.367 3.960 -0.006 0.000 0.258 693 G C 0.069 174.336 174.900 -1.056 0.000 1.305 693 G CA -0.104 43.766 45.100 -2.051 0.000 1.514 693 G HN 0.438 nan 8.290 nan 0.000 0.593 694 Q N 0.278 119.666 119.800 -0.687 0.000 2.235 694 Q HA 0.313 4.649 4.340 -0.006 0.000 0.256 694 Q C -1.953 173.466 176.000 -0.968 0.000 0.951 694 Q CA -2.408 53.009 55.803 -0.642 0.000 0.890 694 Q CB 2.720 31.272 28.738 -0.309 0.000 1.279 694 Q HN 0.122 nan 8.270 nan 0.000 0.444 695 P HA 0.026 nan 4.420 nan 0.000 0.267 695 P C 0.032 177.069 177.300 -0.439 0.000 1.289 695 P CA 0.261 62.684 63.100 -1.128 0.000 0.866 695 P CB 0.542 31.035 31.700 -2.012 0.000 1.309 696 D N -0.235 119.925 120.400 -0.400 0.000 2.392 696 D HA -0.152 4.485 4.640 -0.006 0.000 0.228 696 D C 0.354 176.568 176.300 -0.144 0.000 1.003 696 D CA 0.093 53.983 54.000 -0.184 0.000 0.917 696 D CB -1.192 39.488 40.800 -0.201 0.000 0.890 696 D HN -0.008 nan 8.370 nan 0.000 0.532 697 N N 0.287 118.847 118.700 -0.232 0.000 2.696 697 N HA -0.273 4.464 4.740 -0.006 0.000 0.256 697 N C -1.099 174.391 175.510 -0.035 0.000 1.031 697 N CA 0.827 53.781 53.050 -0.160 0.000 0.730 697 N CB -2.098 36.434 38.487 0.075 0.000 0.894 697 N HN 0.525 nan 8.380 nan 0.000 0.544 698 W N -0.988 120.262 121.300 -0.082 0.000 6.111 698 W HA -0.196 4.465 4.660 0.000 0.000 0.409 698 W C 1.640 177.978 176.519 -0.302 0.000 1.586 698 W CA 0.983 58.239 57.345 -0.148 0.000 1.027 698 W CB -1.636 27.771 29.460 -0.089 0.000 2.784 698 W HN 0.976 nan 8.180 nan 0.000 1.485 699 G N -1.668 107.073 108.800 -0.099 0.000 2.205 699 G HA2 -0.449 3.508 3.960 -0.006 0.000 0.269 699 G HA3 -0.449 3.508 3.960 -0.006 0.000 0.269 699 G C 0.875 175.706 174.900 -0.115 0.000 0.977 699 G CA 0.926 45.948 45.100 -0.131 0.000 0.652 699 G HN 0.636 nan 8.290 nan 0.000 0.539 700 H N 0.815 119.917 119.070 0.054 0.000 2.551 700 H HA 0.351 4.903 4.556 -0.007 0.000 0.266 700 H C 1.872 177.192 175.328 -0.012 0.000 0.977 700 H CA 1.095 57.164 56.048 0.035 0.000 1.163 700 H CB -0.045 29.761 29.762 0.073 0.000 1.381 700 H HN 1.466 nan 8.280 nan 0.000 0.581 701 G N 2.577 111.406 108.800 0.048 0.000 2.977 701 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.686 701 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.686 701 G C 0.083 174.944 174.900 -0.064 0.000 1.088 701 G CA -0.016 45.036 45.100 -0.080 0.000 0.845 701 G HN 0.682 nan 8.290 nan 0.000 0.565 702 H N 0.926 120.025 119.070 0.049 0.000 2.703 702 H HA 0.580 5.131 4.556 -0.007 0.000 0.377 702 H C 1.076 176.440 175.328 0.059 0.000 1.392 702 H CA 0.003 56.087 56.048 0.060 0.000 1.458 702 H CB 0.276 30.086 29.762 0.080 0.000 1.529 702 H HN 0.997 nan 8.280 nan 0.000 0.619 703 G N 0.032 108.962 108.800 0.216 0.000 2.504 703 G HA2 0.293 4.249 3.960 -0.006 0.000 0.288 703 G HA3 0.293 4.249 3.960 -0.006 0.000 0.288 703 G C -2.492 172.506 174.900 0.163 0.000 1.182 703 G CA -1.565 43.614 45.100 0.131 0.000 0.894 703 G HN 0.551 nan 8.290 nan 0.000 0.521 704 P HA 0.074 nan 4.420 nan 0.000 0.261 704 P C 0.967 178.325 177.300 0.097 0.000 1.183 704 P CA 1.425 64.575 63.100 0.082 0.000 0.761 704 P CB 0.944 32.672 31.700 0.047 0.000 0.785 705 G N 3.322 112.175 108.800 0.088 0.000 2.284 705 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.230 705 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.230 705 G C 0.333 175.296 174.900 0.106 0.000 1.021 705 G CA -0.272 44.877 45.100 0.081 0.000 0.619 705 G HN 0.579 nan 8.290 nan 0.000 0.510 706 E N 1.736 122.027 120.200 0.152 0.000 2.676 706 E HA 0.196 4.542 4.350 -0.006 0.000 0.318 706 E C -0.095 176.530 176.600 0.041 0.000 1.514 706 E CA 0.044 56.533 56.400 0.148 0.000 1.667 706 E CB -0.032 29.762 29.700 0.156 0.000 1.336 706 E HN 0.490 nan 8.360 nan 0.000 0.492 707 D N 0.128 120.524 120.400 -0.007 0.000 2.440 707 D HA 0.068 4.704 4.640 -0.006 0.000 0.216 707 D C -0.232 175.897 176.300 -0.285 0.000 1.150 707 D CA 0.017 53.882 54.000 -0.226 0.000 0.832 707 D CB 0.486 41.128 40.800 -0.263 0.000 0.992 707 D HN 0.199 nan 8.370 nan 0.000 0.502 708 c N 1.742 120.324 118.600 -0.030 0.000 2.346 708 c HA 0.754 5.320 4.570 -0.006 0.000 0.326 708 c C 0.775 175.169 174.090 0.507 0.000 1.224 708 c CA -0.981 55.236 56.329 -0.186 0.000 1.408 708 c CB 0.777 42.700 42.510 -0.979 0.000 2.089 708 c HN 0.288 nan 8.230 nan 0.000 0.456 709 A N 2.697 125.886 122.820 0.616 0.000 2.257 709 A HA 0.944 5.260 4.320 -0.006 0.000 0.289 709 A C 0.340 178.381 177.584 0.762 0.000 1.095 709 A CA 0.052 52.484 52.037 0.658 0.000 0.836 709 A CB 0.450 19.640 19.000 0.317 0.000 1.111 709 A HN 1.276 nan 8.150 nan 0.000 0.497 710 G N -1.010 108.247 108.800 0.761 0.000 2.692 710 G HA2 0.508 4.464 3.960 -0.006 0.000 0.291 710 G HA3 0.508 4.464 3.960 -0.006 0.000 0.291 710 G C -1.483 173.681 174.900 0.439 0.000 1.423 710 G CA -0.558 44.824 45.100 0.470 0.000 0.843 710 G HN 0.665 nan 8.290 nan 0.000 0.486 711 L N 1.513 122.908 121.223 0.287 0.000 2.265 711 L HA 0.556 4.892 4.340 -0.006 0.000 0.288 711 L C -0.393 176.662 176.870 0.308 0.000 1.058 711 L CA -0.435 54.598 54.840 0.322 0.000 0.809 711 L CB 0.838 43.051 42.059 0.255 0.000 1.179 711 L HN 0.401 nan 8.230 nan 0.000 0.429 712 I N 5.080 125.847 120.570 0.328 0.000 2.713 712 I HA 0.159 4.326 4.170 -0.006 0.000 0.300 712 I C -0.352 175.894 176.117 0.215 0.000 1.009 712 I CA -0.264 61.209 61.300 0.289 0.000 1.305 712 I CB 0.998 39.154 38.000 0.260 0.000 1.430 712 I HN 0.439 nan 8.210 nan 0.000 0.546 713 Y N 6.039 126.407 120.300 0.114 0.000 2.526 713 Y HA 0.381 4.927 4.550 -0.007 0.000 0.330 713 Y C 0.847 176.784 175.900 0.061 0.000 1.156 713 Y CA 0.832 58.976 58.100 0.073 0.000 1.419 713 Y CB 0.417 38.903 38.460 0.044 0.000 1.250 713 Y HN 0.713 nan 8.280 nan 0.000 0.540 714 A N 2.858 125.418 122.820 -0.434 0.000 3.628 714 A HA 0.034 4.351 4.320 -0.006 0.000 0.209 714 A C 1.658 179.147 177.584 -0.159 0.000 0.935 714 A CA 0.748 52.643 52.037 -0.237 0.000 1.962 714 A CB -2.178 16.812 19.000 -0.017 0.000 0.708 714 A HN 2.163 nan 8.150 nan 0.000 0.690 715 G N -1.764 106.980 108.800 -0.094 0.000 2.279 715 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.223 715 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.223 715 G C 0.089 175.034 174.900 0.075 0.000 1.015 715 G CA 0.713 45.813 45.100 0.000 0.000 0.621 715 G HN 1.389 nan 8.290 nan 0.000 0.506 716 Q N 0.039 119.852 119.800 0.022 0.000 2.428 716 Q HA 0.218 4.554 4.340 -0.006 0.000 0.276 716 Q C 0.017 176.126 176.000 0.183 0.000 1.059 716 Q CA 0.289 56.076 55.803 -0.028 0.000 0.923 716 Q CB 0.526 29.258 28.738 -0.011 0.000 1.283 716 Q HN 0.474 nan 8.270 nan 0.000 0.447 717 W N 1.406 122.659 121.300 -0.078 0.000 2.376 717 W HA 0.378 5.034 4.660 -0.007 0.000 0.322 717 W C 0.334 176.889 176.519 0.059 0.000 1.160 717 W CA -0.772 56.492 57.345 -0.135 0.000 1.218 717 W CB 0.241 29.280 29.460 -0.703 0.000 1.205 717 W HN 0.550 nan 8.180 nan 0.000 0.559 718 N N 1.526 120.434 118.700 0.346 0.000 2.284 718 N HA 0.208 4.944 4.740 -0.006 0.000 0.289 718 N C -1.707 173.835 175.510 0.052 0.000 1.179 718 N CA -0.493 52.609 53.050 0.087 0.000 0.774 718 N CB 1.746 40.051 38.487 -0.303 0.000 1.548 718 N HN 0.342 nan 8.380 nan 0.000 0.473 719 D N 1.853 122.199 120.400 -0.089 0.000 2.373 719 D HA 0.253 4.890 4.640 -0.006 0.000 0.227 719 D C -0.604 175.678 176.300 -0.030 0.000 1.091 719 D CA -0.139 53.896 54.000 0.058 0.000 0.840 719 D CB 0.245 40.975 40.800 -0.116 0.000 1.060 719 D HN 0.201 nan 8.370 nan 0.000 0.502 720 F N 0.039 120.153 119.950 0.273 0.000 2.410 720 F HA 0.289 4.813 4.527 -0.006 0.000 0.324 720 F C 1.184 177.159 175.800 0.293 0.000 1.093 720 F CA -1.162 56.989 58.000 0.253 0.000 1.028 720 F CB 0.596 39.727 39.000 0.218 0.000 1.309 720 F HN 0.239 nan 8.300 nan 0.000 0.499 721 Q N 1.046 121.124 119.800 0.462 0.000 2.267 721 Q HA 0.323 4.660 4.340 -0.006 0.000 0.255 721 Q C -0.556 175.701 176.000 0.428 0.000 0.923 721 Q CA -0.628 55.372 55.803 0.328 0.000 0.925 721 Q CB 0.976 29.854 28.738 0.234 0.000 1.195 721 Q HN 0.834 nan 8.270 nan 0.000 0.417 722 c N 2.898 121.641 118.600 0.239 0.000 2.832 722 c HA -0.001 4.565 4.570 -0.006 0.000 0.299 722 c C 1.224 175.459 174.090 0.242 0.000 1.440 722 c CA 0.232 56.648 56.329 0.145 0.000 2.191 722 c CB -0.517 41.939 42.510 -0.090 0.000 2.243 722 c HN 1.151 nan 8.230 nan 0.000 0.720 723 E N -1.346 118.979 120.200 0.208 0.000 4.250 723 E HA -0.211 4.136 4.350 -0.006 0.000 0.325 723 E C -0.344 176.408 176.600 0.253 0.000 0.640 723 E CA 1.692 58.205 56.400 0.189 0.000 1.343 723 E CB -1.181 28.599 29.700 0.133 0.000 1.759 723 E HN 0.765 nan 8.360 nan 0.000 0.401 724 D N 0.620 121.243 120.400 0.371 0.000 2.339 724 D HA 0.236 4.872 4.640 -0.006 0.000 0.245 724 D C -0.085 176.424 176.300 0.348 0.000 1.115 724 D CA 0.083 54.267 54.000 0.307 0.000 0.917 724 D CB 1.303 42.282 40.800 0.298 0.000 1.192 724 D HN -0.133 nan 8.370 nan 0.000 0.428 725 V N 2.331 122.334 119.914 0.147 0.000 2.427 725 V HA 0.403 4.519 4.120 -0.006 0.000 0.286 725 V C 0.001 176.013 176.094 -0.136 0.000 1.034 725 V CA -0.544 61.821 62.300 0.107 0.000 0.893 725 V CB 1.175 33.043 31.823 0.074 0.000 0.982 725 V HN 0.507 nan 8.190 nan 0.000 0.452 726 N N 2.475 121.034 118.700 -0.235 0.000 2.853 726 N HA 0.464 5.200 4.740 -0.006 0.000 0.258 726 N C -1.076 174.252 175.510 -0.303 0.000 1.444 726 N CA -0.955 51.770 53.050 -0.542 0.000 0.837 726 N CB 1.217 38.942 38.487 -1.269 0.000 1.489 726 N HN 0.649 nan 8.380 nan 0.000 0.529 727 N N -0.389 118.034 118.700 -0.460 0.000 2.408 727 N HA 0.596 5.332 4.740 -0.006 0.000 0.260 727 N C -1.287 174.075 175.510 -0.248 0.000 1.242 727 N CA -0.142 52.605 53.050 -0.504 0.000 0.959 727 N CB 0.564 38.410 38.487 -1.069 0.000 1.201 727 N HN 0.436 nan 8.380 nan 0.000 0.511 728 F N -2.181 117.732 119.950 -0.061 0.000 2.715 728 F HA 0.700 5.222 4.527 -0.007 0.000 0.318 728 F C -1.375 174.497 175.800 0.119 0.000 1.141 728 F CA -1.184 56.904 58.000 0.148 0.000 0.950 728 F CB 1.125 40.235 39.000 0.184 0.000 1.374 728 F HN 0.134 nan 8.300 nan 0.000 0.477 729 I N 1.952 122.645 120.570 0.204 0.000 2.447 729 I HA 0.413 4.580 4.170 -0.006 0.000 0.287 729 I C -1.054 175.088 176.117 0.042 0.000 1.023 729 I CA -0.575 60.626 61.300 -0.165 0.000 1.083 729 I CB 1.686 39.429 38.000 -0.428 0.000 1.245 729 I HN 0.688 nan 8.210 nan 0.000 0.434 730 c N 4.635 123.258 118.600 0.039 0.000 2.364 730 c HA 0.600 5.166 4.570 -0.006 0.000 0.356 730 c C 0.236 174.289 174.090 -0.061 0.000 1.201 730 c CA -0.287 56.090 56.329 0.080 0.000 2.227 730 c CB 1.091 43.740 42.510 0.233 0.000 2.387 730 c HN 0.766 nan 8.230 nan 0.000 0.546 731 E N 1.159 121.226 120.200 -0.222 0.000 2.390 731 E HA 0.633 4.979 4.350 -0.006 0.000 0.277 731 E C -1.639 174.621 176.600 -0.568 0.000 0.939 731 E CA -0.582 55.546 56.400 -0.453 0.000 0.769 731 E CB 1.640 30.930 29.700 -0.684 0.000 1.251 731 E HN 0.807 nan 8.360 nan 0.000 0.450 732 K N 1.890 122.053 120.400 -0.395 0.000 2.561 732 K HA 0.277 4.594 4.320 -0.006 0.000 0.254 732 K C -1.610 174.864 176.600 -0.209 0.000 0.942 732 K CA -0.955 55.140 56.287 -0.320 0.000 0.818 732 K CB 1.584 33.931 32.500 -0.254 0.000 1.306 732 K HN 0.291 nan 8.250 nan 0.000 0.435 733 D N 3.066 123.387 120.400 -0.132 0.000 2.312 733 D HA 0.148 4.784 4.640 -0.006 0.000 0.252 733 D C -0.365 175.887 176.300 -0.079 0.000 1.150 733 D CA -0.088 53.866 54.000 -0.078 0.000 0.870 733 D CB 0.862 41.648 40.800 -0.024 0.000 1.153 733 D HN 0.510 nan 8.370 nan 0.000 0.457 734 R N 0.000 120.455 120.500 -0.075 0.000 2.786 734 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 734 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 734 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 734 R HN 0.000 nan 8.270 nan 0.000 0.535