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 1egg_1_A DATA FIRST_RESID 628 DATA SEQUENCE cPEDWGASSR TSLcFKLYAK GKHEKKTWFE SRDFcRALGG DLASINNKEE DATA SEQUENCE QQTIWRLITA SGSYHKLFWL GLTYGXXXXG FTWSDGSPVS YENWAYGEPN DATA SEQUENCE NYQNVEYcGE LKGDPTMSWN DINcEHLNNW IcQIQK 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 628 c HA 0.000 nan 4.570 nan 0.000 0.325 628 c C 0.000 174.046 174.090 -0.073 0.000 1.270 628 c CA 0.000 56.299 56.329 -0.050 0.000 1.963 628 c CB 0.000 42.523 42.510 0.021 0.000 2.134 629 P HA 0.085 nan 4.420 nan 0.000 0.275 629 P C -0.371 176.878 177.300 -0.085 0.000 1.262 629 P CA -0.041 62.885 63.100 -0.290 0.000 0.834 629 P CB 0.264 31.529 31.700 -0.726 0.000 1.098 630 E N 0.911 121.090 120.200 -0.035 0.000 2.395 630 E HA -0.100 4.466 4.350 0.360 0.000 0.237 630 E C -0.687 176.149 176.600 0.392 0.000 1.254 630 E CA -0.006 56.486 56.400 0.154 0.000 0.965 630 E CB -1.326 28.462 29.700 0.146 0.000 1.068 630 E HN 0.225 nan 8.360 nan 0.000 0.471 631 D N 1.702 122.265 120.400 0.271 0.000 2.956 631 D HA -0.181 4.675 4.640 0.360 0.000 0.240 631 D C -1.488 175.002 176.300 0.318 0.000 1.141 631 D CA 0.976 55.105 54.000 0.215 0.000 0.820 631 D CB -0.993 39.863 40.800 0.093 0.000 0.988 631 D HN 0.504 nan 8.370 nan 0.000 0.417 632 W N 0.443 121.735 121.300 -0.014 0.000 2.839 632 W HA 0.515 5.390 4.660 0.359 0.000 0.334 632 W C 0.781 177.300 176.519 -0.000 0.000 1.064 632 W CA -1.029 56.316 57.345 -0.001 0.000 1.236 632 W CB 1.371 30.835 29.460 0.006 0.000 1.405 632 W HN 0.205 nan 8.180 nan 0.000 0.478 633 G N 2.224 111.122 108.800 0.164 0.000 2.138 633 G HA2 0.357 4.533 3.960 0.360 0.000 0.256 633 G HA3 0.357 4.533 3.960 0.360 0.000 0.256 633 G C -0.090 174.901 174.900 0.153 0.000 1.141 633 G CA -0.120 45.067 45.100 0.145 0.000 0.967 633 G HN 0.690 nan 8.290 nan 0.000 0.435 634 A N 3.519 126.403 122.820 0.106 0.000 2.302 634 A HA 0.631 5.167 4.320 0.360 0.000 0.295 634 A C 0.889 178.517 177.584 0.075 0.000 1.235 634 A CA -0.100 51.977 52.037 0.067 0.000 0.876 634 A CB 0.698 19.727 19.000 0.049 0.000 1.133 634 A HN 0.906 nan 8.150 nan 0.000 0.533 635 S N 1.707 117.436 115.700 0.049 0.000 2.634 635 S HA 0.245 4.931 4.470 0.360 0.000 0.254 635 S C 1.414 176.053 174.600 0.066 0.000 1.299 635 S CA 0.340 58.595 58.200 0.090 0.000 0.974 635 S CB 0.488 63.722 63.200 0.056 0.000 1.001 635 S HN 0.761 nan 8.310 nan 0.000 0.584 636 S N 0.058 115.801 115.700 0.073 0.000 2.641 636 S HA 0.266 4.952 4.470 0.360 0.000 0.239 636 S C 1.566 176.191 174.600 0.042 0.000 1.081 636 S CA -0.270 57.962 58.200 0.053 0.000 0.904 636 S CB -0.052 63.183 63.200 0.058 0.000 0.803 636 S HN 0.694 nan 8.310 nan 0.000 0.510 637 R N 2.107 122.637 120.500 0.050 0.000 2.476 637 R HA 0.155 4.711 4.340 0.360 0.000 0.276 637 R C -0.540 175.782 176.300 0.038 0.000 0.941 637 R CA 0.272 56.397 56.100 0.041 0.000 1.088 637 R CB 0.557 30.884 30.300 0.045 0.000 1.216 637 R HN 0.459 nan 8.270 nan 0.000 0.533 638 T N -2.084 112.494 114.554 0.039 0.000 2.893 638 T HA 0.153 4.719 4.350 0.360 0.000 0.291 638 T C 0.669 175.362 174.700 -0.011 0.000 1.028 638 T CA -0.606 61.509 62.100 0.026 0.000 0.995 638 T CB 1.818 70.718 68.868 0.053 0.000 1.051 638 T HN 0.033 nan 8.240 nan 0.000 0.470 639 S N 1.940 117.626 115.700 -0.024 0.000 2.803 639 S HA 0.171 4.857 4.470 0.360 0.000 0.226 639 S C 0.497 175.040 174.600 -0.095 0.000 0.962 639 S CA -0.523 57.648 58.200 -0.048 0.000 0.968 639 S CB -1.003 62.173 63.200 -0.039 0.000 0.786 639 S HN 0.641 nan 8.310 nan 0.000 0.527 640 L N 1.358 122.497 121.223 -0.141 0.000 2.350 640 L HA 0.448 5.004 4.340 0.360 0.000 0.275 640 L C -0.375 176.237 176.870 -0.429 0.000 1.099 640 L CA -0.863 53.787 54.840 -0.316 0.000 0.808 640 L CB 1.112 42.906 42.059 -0.442 0.000 1.149 640 L HN 0.298 nan 8.230 nan 0.000 0.442 641 c N 2.573 120.926 118.600 -0.412 0.000 2.441 641 c HA 0.626 5.412 4.570 0.360 0.000 0.318 641 c C -0.353 173.663 174.090 -0.124 0.000 1.222 641 c CA -0.895 55.333 56.329 -0.168 0.000 1.474 641 c CB 0.756 43.309 42.510 0.072 0.000 2.125 641 c HN 0.407 nan 8.230 nan 0.000 0.479 642 F N 1.886 121.997 119.950 0.268 0.000 2.492 642 F HA 0.705 5.448 4.527 0.360 0.000 0.327 642 F C 0.243 175.980 175.800 -0.106 0.000 1.079 642 F CA -0.759 57.318 58.000 0.129 0.000 0.967 642 F CB 1.289 40.306 39.000 0.027 0.000 1.169 642 F HN 0.424 nan 8.300 nan 0.000 0.472 643 K N 3.041 123.333 120.400 -0.180 0.000 2.535 643 K HA 0.574 5.110 4.320 0.360 0.000 0.250 643 K C -1.781 174.577 176.600 -0.404 0.000 0.948 643 K CA -0.536 55.370 56.287 -0.636 0.000 0.796 643 K CB 1.490 32.969 32.500 -1.701 0.000 1.216 643 K HN 0.660 nan 8.250 nan 0.000 0.432 644 L N 4.293 125.236 121.223 -0.466 0.000 2.326 644 L HA 0.334 4.890 4.340 0.360 0.000 0.278 644 L C -0.871 175.645 176.870 -0.591 0.000 1.092 644 L CA -0.629 53.977 54.840 -0.390 0.000 0.810 644 L CB 0.443 42.295 42.059 -0.346 0.000 1.153 644 L HN 0.590 nan 8.230 nan 0.000 0.439 645 Y N 2.189 122.129 120.300 -0.599 0.000 2.686 645 Y HA 0.516 5.282 4.550 0.361 0.000 0.331 645 Y C 0.206 175.585 175.900 -0.869 0.000 0.996 645 Y CA -0.586 56.956 58.100 -0.930 0.000 1.293 645 Y CB 1.582 38.969 38.460 -1.789 0.000 1.092 645 Y HN 0.575 nan 8.280 nan 0.000 0.524 646 A N 3.044 125.624 122.820 -0.401 0.000 3.410 646 A HA 0.260 4.796 4.320 0.360 0.000 0.276 646 A C 1.021 178.484 177.584 -0.202 0.000 0.995 646 A CA -0.598 51.262 52.037 -0.295 0.000 0.934 646 A CB 0.268 19.129 19.000 -0.232 0.000 1.191 646 A HN 0.689 nan 8.150 nan 0.000 0.511 647 K N 0.611 120.910 120.400 -0.167 0.000 2.439 647 K HA 0.238 4.774 4.320 0.360 0.000 0.197 647 K C 0.725 177.301 176.600 -0.039 0.000 1.041 647 K CA 1.240 57.477 56.287 -0.083 0.000 0.970 647 K CB 0.087 32.572 32.500 -0.026 0.000 0.773 647 K HN 1.015 nan 8.250 nan 0.000 0.479 648 G N -0.031 108.743 108.800 -0.043 0.000 2.339 648 G HA2 -0.057 4.119 3.960 0.360 0.000 0.302 648 G HA3 -0.057 4.119 3.960 0.360 0.000 0.302 648 G C -0.547 174.337 174.900 -0.028 0.000 1.425 648 G CA -0.457 44.632 45.100 -0.019 0.000 0.899 648 G HN -0.043 nan 8.290 nan 0.000 0.619 649 K N -0.808 119.550 120.400 -0.071 0.000 1.973 649 K HA -0.098 4.438 4.320 0.360 0.000 0.210 649 K C 1.858 178.401 176.600 -0.094 0.000 1.045 649 K CA 1.491 57.697 56.287 -0.136 0.000 0.937 649 K CB -0.337 32.009 32.500 -0.257 0.000 0.721 649 K HN 0.603 nan 8.250 nan 0.000 0.438 650 H N 0.354 119.437 119.070 0.022 0.000 2.538 650 H HA -0.090 4.682 4.556 0.360 0.000 0.294 650 H C 0.648 176.011 175.328 0.057 0.000 1.083 650 H CA 1.001 57.071 56.048 0.036 0.000 1.233 650 H CB 0.296 30.076 29.762 0.030 0.000 1.360 650 H HN 0.306 nan 8.280 nan 0.000 0.571 651 E N 0.487 120.782 120.200 0.157 0.000 2.558 651 E HA 0.145 4.711 4.350 0.360 0.000 0.205 651 E C 0.204 176.936 176.600 0.221 0.000 1.006 651 E CA -0.140 56.362 56.400 0.171 0.000 0.961 651 E CB 0.446 30.246 29.700 0.167 0.000 1.044 651 E HN 0.347 nan 8.360 nan 0.000 0.465 652 K N 1.174 121.677 120.400 0.171 0.000 2.270 652 K HA 0.249 4.785 4.320 0.360 0.000 0.276 652 K C 0.333 177.041 176.600 0.179 0.000 1.023 652 K CA 0.178 56.602 56.287 0.228 0.000 0.955 652 K CB 1.099 33.655 32.500 0.093 0.000 0.975 652 K HN -0.127 nan 8.250 nan 0.000 0.471 653 K N 0.467 120.962 120.400 0.158 0.000 2.280 653 K HA 0.272 4.808 4.320 0.360 0.000 0.234 653 K C 0.142 176.867 176.600 0.208 0.000 1.028 653 K CA -0.881 55.405 56.287 -0.002 0.000 0.882 653 K CB 1.321 33.561 32.500 -0.434 0.000 1.194 653 K HN 0.670 nan 8.250 nan 0.000 0.458 654 T N -3.094 111.562 114.554 0.171 0.000 2.824 654 T HA 0.050 4.616 4.350 0.360 0.000 0.277 654 T C 0.788 175.516 174.700 0.047 0.000 0.975 654 T CA -0.571 61.728 62.100 0.332 0.000 0.966 654 T CB 0.440 69.465 68.868 0.262 0.000 1.054 654 T HN 0.790 nan 8.240 nan 0.000 0.533 655 W N 0.247 121.148 121.300 -0.666 0.000 2.338 655 W HA -0.049 4.847 4.660 0.395 0.000 0.304 655 W C 1.642 177.667 176.519 -0.824 0.000 1.212 655 W CA 0.941 57.410 57.345 -1.459 0.000 1.264 655 W CB -0.676 27.613 29.460 -1.952 0.000 1.142 655 W HN 0.711 nan 8.180 nan 0.000 0.512 656 F N 0.725 120.587 119.950 -0.147 0.000 2.186 656 F HA -0.148 4.586 4.527 0.345 0.000 0.299 656 F C 2.299 177.920 175.800 -0.298 0.000 1.090 656 F CA 1.926 59.812 58.000 -0.190 0.000 1.307 656 F CB -0.941 38.049 39.000 -0.017 0.000 1.019 656 F HN -0.068 nan 8.300 nan 0.000 0.489 657 E N -0.026 120.118 120.200 -0.094 0.000 2.072 657 E HA -0.132 4.434 4.350 0.360 0.000 0.190 657 E C 2.310 178.671 176.600 -0.399 0.000 0.982 657 E CA 1.362 57.653 56.400 -0.181 0.000 0.803 657 E CB -0.266 29.343 29.700 -0.152 0.000 0.755 657 E HN 0.237 nan 8.360 nan 0.000 0.453 658 S N 0.897 116.234 115.700 -0.606 0.000 2.370 658 S HA -0.205 4.481 4.470 0.360 0.000 0.226 658 S C 1.909 176.132 174.600 -0.628 0.000 1.033 658 S CA 1.197 58.842 58.200 -0.926 0.000 1.011 658 S CB -0.211 62.580 63.200 -0.681 0.000 0.852 658 S HN 0.222 nan 8.310 nan 0.000 0.457 659 R N 1.196 121.280 120.500 -0.694 0.000 2.073 659 R HA -0.130 4.426 4.340 0.360 0.000 0.234 659 R C 1.564 177.683 176.300 -0.301 0.000 1.134 659 R CA 1.800 57.548 56.100 -0.587 0.000 0.952 659 R CB -0.374 29.388 30.300 -0.897 0.000 0.850 659 R HN 0.261 nan 8.270 nan 0.000 0.433 660 D N 0.106 120.358 120.400 -0.246 0.000 2.104 660 D HA -0.216 4.640 4.640 0.360 0.000 0.194 660 D C 1.637 177.874 176.300 -0.105 0.000 0.994 660 D CA 1.312 55.229 54.000 -0.138 0.000 0.830 660 D CB -0.437 40.303 40.800 -0.099 0.000 0.959 660 D HN 0.212 nan 8.370 nan 0.000 0.452 661 F N 1.386 121.170 119.950 -0.277 0.000 2.065 661 F HA -0.312 4.430 4.527 0.359 0.000 0.298 661 F C 2.466 178.183 175.800 -0.139 0.000 1.112 661 F CA 1.546 59.407 58.000 -0.231 0.000 1.212 661 F CB -0.250 38.513 39.000 -0.395 0.000 0.975 661 F HN 0.003 nan 8.300 nan 0.000 0.476 662 c N 0.536 119.226 118.600 0.151 0.000 2.425 662 c HA -0.121 4.665 4.570 0.360 0.000 0.277 662 c C 2.716 176.822 174.090 0.026 0.000 1.280 662 c CA 1.022 57.445 56.329 0.156 0.000 1.744 662 c CB -1.377 41.232 42.510 0.166 0.000 1.989 662 c HN 0.446 nan 8.230 nan 0.000 0.491 663 R N 0.987 121.461 120.500 -0.043 0.000 2.115 663 R HA -0.036 4.520 4.340 0.360 0.000 0.230 663 R C 2.202 178.455 176.300 -0.078 0.000 1.111 663 R CA 1.352 57.419 56.100 -0.055 0.000 0.976 663 R CB -0.349 29.909 30.300 -0.070 0.000 0.870 663 R HN 0.517 nan 8.270 nan 0.000 0.445 664 A N 0.570 123.314 122.820 -0.126 0.000 2.209 664 A HA 0.008 4.544 4.320 0.360 0.000 0.212 664 A C 1.586 179.078 177.584 -0.154 0.000 1.158 664 A CA 0.722 52.669 52.037 -0.150 0.000 0.742 664 A CB -0.109 18.768 19.000 -0.206 0.000 0.790 664 A HN 0.184 nan 8.150 nan 0.000 0.472 665 L N -1.489 119.658 121.223 -0.127 0.000 2.769 665 L HA 0.266 4.822 4.340 0.360 0.000 0.240 665 L C 1.424 178.262 176.870 -0.053 0.000 1.163 665 L CA 0.434 55.231 54.840 -0.073 0.000 0.962 665 L CB -0.034 42.042 42.059 0.029 0.000 1.258 665 L HN 0.506 nan 8.230 nan 0.000 0.513 666 G N 0.292 109.059 108.800 -0.057 0.000 2.147 666 G HA2 -0.216 3.960 3.960 0.360 0.000 0.244 666 G HA3 -0.216 3.960 3.960 0.360 0.000 0.244 666 G C 0.372 175.249 174.900 -0.040 0.000 1.005 666 G CA 0.140 45.206 45.100 -0.057 0.000 0.713 666 G HN 0.534 nan 8.290 nan 0.000 0.515 667 G N -1.615 107.186 108.800 0.002 0.000 3.340 667 G HA2 0.689 4.865 3.960 0.360 0.000 0.176 667 G HA3 0.689 4.865 3.960 0.360 0.000 0.176 667 G C -1.025 173.905 174.900 0.050 0.000 1.103 667 G CA 0.804 45.931 45.100 0.045 0.000 0.779 667 G HN 0.646 nan 8.290 nan 0.000 0.673 668 D N -1.909 118.549 120.400 0.098 0.000 2.807 668 D HA 0.162 5.018 4.640 0.360 0.000 0.279 668 D C -0.776 175.586 176.300 0.104 0.000 1.247 668 D CA -0.577 53.456 54.000 0.055 0.000 0.749 668 D CB 0.999 41.821 40.800 0.036 0.000 1.264 668 D HN 0.263 nan 8.370 nan 0.000 0.421 669 L N 1.227 122.464 121.223 0.023 0.000 2.490 669 L HA 0.346 4.902 4.340 0.360 0.000 0.274 669 L C 1.027 177.989 176.870 0.153 0.000 1.201 669 L CA -0.152 54.729 54.840 0.069 0.000 0.869 669 L CB 0.451 42.456 42.059 -0.091 0.000 1.123 669 L HN 0.514 nan 8.230 nan 0.000 0.484 670 A N 3.201 126.157 122.820 0.226 0.000 2.540 670 A HA 0.303 4.839 4.320 0.360 0.000 0.239 670 A C 0.345 178.029 177.584 0.167 0.000 1.061 670 A CA -0.100 52.112 52.037 0.292 0.000 0.758 670 A CB 0.024 19.185 19.000 0.268 0.000 0.991 670 A HN 0.741 nan 8.150 nan 0.000 0.502 671 S N 1.897 117.734 115.700 0.229 0.000 2.501 671 S HA 0.743 5.429 4.470 0.360 0.000 0.301 671 S C -0.492 174.192 174.600 0.139 0.000 1.096 671 S CA -0.648 57.625 58.200 0.122 0.000 1.063 671 S CB 1.145 64.425 63.200 0.135 0.000 1.042 671 S HN 0.509 nan 8.310 nan 0.000 0.494 672 I N 2.678 123.287 120.570 0.065 0.000 2.390 672 I HA 0.309 4.695 4.170 0.360 0.000 0.283 672 I C -0.385 175.867 176.117 0.226 0.000 1.016 672 I CA -0.608 60.776 61.300 0.140 0.000 1.151 672 I CB 1.137 39.257 38.000 0.199 0.000 1.293 672 I HN 0.699 nan 8.210 nan 0.000 0.458 673 N N 4.392 123.212 118.700 0.200 0.000 2.205 673 N HA 0.074 5.030 4.740 0.360 0.000 0.201 673 N C -0.582 175.018 175.510 0.150 0.000 1.128 673 N CA -0.340 52.817 53.050 0.178 0.000 0.867 673 N CB 0.291 38.866 38.487 0.146 0.000 0.996 673 N HN 0.706 nan 8.380 nan 0.000 0.503 674 N N -2.154 116.634 118.700 0.146 0.000 3.116 674 N HA 0.216 5.172 4.740 0.360 0.000 0.244 674 N C -0.129 175.435 175.510 0.090 0.000 1.485 674 N CA -0.760 52.352 53.050 0.103 0.000 0.884 674 N CB 1.052 39.594 38.487 0.093 0.000 1.415 674 N HN -0.406 nan 8.380 nan 0.000 0.524 675 K N 0.271 120.704 120.400 0.055 0.000 2.097 675 K HA -0.165 4.371 4.320 0.360 0.000 0.206 675 K C 1.239 177.873 176.600 0.056 0.000 1.049 675 K CA 1.518 57.826 56.287 0.035 0.000 0.933 675 K CB -0.415 32.092 32.500 0.013 0.000 0.717 675 K HN 0.806 nan 8.250 nan 0.000 0.442 676 E N 1.615 121.858 120.200 0.072 0.000 2.033 676 E HA -0.231 4.335 4.350 0.360 0.000 0.199 676 E C 1.788 178.461 176.600 0.121 0.000 1.011 676 E CA 1.516 57.970 56.400 0.091 0.000 0.815 676 E CB 0.054 29.811 29.700 0.094 0.000 0.755 676 E HN 0.365 nan 8.360 nan 0.000 0.451 677 E N 0.190 120.482 120.200 0.153 0.000 2.130 677 E HA -0.287 4.279 4.350 0.360 0.000 0.196 677 E C 2.224 178.841 176.600 0.030 0.000 0.998 677 E CA 1.394 57.911 56.400 0.194 0.000 0.806 677 E CB -0.163 29.683 29.700 0.243 0.000 0.738 677 E HN 0.383 nan 8.360 nan 0.000 0.459 678 Q N 0.942 120.768 119.800 0.043 0.000 2.020 678 Q HA -0.239 4.317 4.340 0.360 0.000 0.202 678 Q C 2.210 178.247 176.000 0.062 0.000 0.982 678 Q CA 1.521 57.341 55.803 0.028 0.000 0.838 678 Q CB 0.053 28.816 28.738 0.042 0.000 0.899 678 Q HN 0.298 nan 8.270 nan 0.000 0.423 679 Q N -0.488 119.365 119.800 0.088 0.000 2.135 679 Q HA -0.163 4.393 4.340 0.360 0.000 0.204 679 Q C 2.110 178.204 176.000 0.156 0.000 0.981 679 Q CA 1.900 57.794 55.803 0.153 0.000 0.856 679 Q CB -0.121 28.690 28.738 0.122 0.000 0.902 679 Q HN 0.472 nan 8.270 nan 0.000 0.425 680 T N 1.511 116.133 114.554 0.112 0.000 2.684 680 T HA -0.143 4.423 4.350 0.360 0.000 0.267 680 T C 1.919 176.644 174.700 0.042 0.000 1.036 680 T CA 1.162 63.329 62.100 0.112 0.000 1.148 680 T CB -0.225 68.776 68.868 0.221 0.000 0.863 680 T HN 0.231 nan 8.240 nan 0.000 0.436 681 I N -0.038 120.505 120.570 -0.046 0.000 2.286 681 I HA -0.153 4.233 4.170 0.360 0.000 0.248 681 I C 2.475 178.538 176.117 -0.091 0.000 1.115 681 I CA 1.182 62.386 61.300 -0.161 0.000 1.392 681 I CB -0.370 37.446 38.000 -0.308 0.000 1.065 681 I HN 0.476 nan 8.210 nan 0.000 0.418 682 W N 2.881 124.085 121.300 -0.160 0.000 2.358 682 W HA -0.206 4.670 4.660 0.359 0.000 0.303 682 W C 2.465 178.907 176.519 -0.127 0.000 1.208 682 W CA 1.219 58.482 57.345 -0.137 0.000 1.274 682 W CB -0.137 29.277 29.460 -0.077 0.000 1.138 682 W HN 0.089 nan 8.180 nan 0.000 0.515 683 R N 0.259 120.653 120.500 -0.177 0.000 2.096 683 R HA -0.153 4.403 4.340 0.360 0.000 0.235 683 R C 2.348 178.460 176.300 -0.315 0.000 1.127 683 R CA 1.592 57.529 56.100 -0.271 0.000 0.968 683 R CB -0.879 29.370 30.300 -0.085 0.000 0.861 683 R HN 0.296 nan 8.270 nan 0.000 0.440 684 L N 0.505 121.580 121.223 -0.247 0.000 2.083 684 L HA -0.156 4.400 4.340 0.360 0.000 0.209 684 L C 2.391 179.035 176.870 -0.375 0.000 1.083 684 L CA 1.214 55.898 54.840 -0.261 0.000 0.752 684 L CB -0.374 41.554 42.059 -0.217 0.000 0.899 684 L HN 0.179 nan 8.230 nan 0.000 0.433 685 I N -0.766 119.518 120.570 -0.477 0.000 2.315 685 I HA -0.225 4.161 4.170 0.360 0.000 0.248 685 I C 2.466 178.076 176.117 -0.845 0.000 1.117 685 I CA 1.185 62.133 61.300 -0.586 0.000 1.404 685 I CB -0.349 37.330 38.000 -0.535 0.000 1.071 685 I HN 0.249 nan 8.210 nan 0.000 0.419 686 T N 0.822 114.813 114.554 -0.940 0.000 2.668 686 T HA -0.119 4.447 4.350 0.360 0.000 0.262 686 T C 2.113 176.529 174.700 -0.473 0.000 1.045 686 T CA 1.467 63.062 62.100 -0.842 0.000 1.152 686 T CB -0.384 68.073 68.868 -0.684 0.000 0.864 686 T HN 0.440 nan 8.240 nan 0.000 0.419 687 A N 1.739 124.350 122.820 -0.348 0.000 1.997 687 A HA -0.163 4.373 4.320 0.360 0.000 0.221 687 A C 2.475 179.931 177.584 -0.213 0.000 1.172 687 A CA 2.429 54.334 52.037 -0.220 0.000 0.645 687 A CB -0.783 18.110 19.000 -0.179 0.000 0.813 687 A HN 0.625 nan 8.150 nan 0.000 0.454 688 S N -2.355 113.177 115.700 -0.280 0.000 2.503 688 S HA 0.384 5.070 4.470 0.360 0.000 0.217 688 S C 1.346 175.807 174.600 -0.233 0.000 0.999 688 S CA 1.081 59.141 58.200 -0.234 0.000 0.914 688 S CB -0.328 62.726 63.200 -0.244 0.000 0.782 688 S HN 2.030 nan 8.310 nan 0.000 0.520 689 G N 1.017 109.594 108.800 -0.372 0.000 2.256 689 G HA2 -0.219 3.957 3.960 0.360 0.000 0.272 689 G HA3 -0.219 3.957 3.960 0.360 0.000 0.272 689 G C 0.271 175.002 174.900 -0.281 0.000 1.076 689 G CA 0.261 45.163 45.100 -0.331 0.000 0.882 689 G HN 0.591 nan 8.290 nan 0.000 0.497 690 S N -0.361 115.093 115.700 -0.411 0.000 2.618 690 S HA 0.303 4.989 4.470 0.360 0.000 0.242 690 S C 0.742 175.292 174.600 -0.084 0.000 0.972 690 S CA -0.549 57.561 58.200 -0.149 0.000 1.004 690 S CB -0.115 63.097 63.200 0.020 0.000 0.778 690 S HN 0.516 nan 8.310 nan 0.000 0.459 691 Y N 1.951 122.247 120.300 -0.007 0.000 2.904 691 Y HA -0.142 4.624 4.550 0.360 0.000 0.336 691 Y C 1.576 177.512 175.900 0.060 0.000 1.263 691 Y CA 0.773 58.863 58.100 -0.016 0.000 1.547 691 Y CB -0.195 38.264 38.460 -0.001 0.000 1.272 691 Y HN 0.416 nan 8.280 nan 0.000 0.596 692 H N -0.959 118.286 119.070 0.291 0.000 3.906 692 H HA -0.221 4.551 4.556 0.359 0.000 0.179 692 H C 0.176 175.543 175.328 0.065 0.000 0.941 692 H CA 1.037 57.184 56.048 0.166 0.000 1.232 692 H CB -0.875 28.958 29.762 0.118 0.000 1.037 692 H HN 0.628 nan 8.280 nan 0.000 0.362 693 K N 1.351 121.802 120.400 0.086 0.000 2.202 693 K HA 0.324 4.860 4.320 0.360 0.000 0.264 693 K C 0.644 177.089 176.600 -0.257 0.000 1.010 693 K CA -0.516 55.669 56.287 -0.169 0.000 0.940 693 K CB 1.152 33.425 32.500 -0.378 0.000 0.983 693 K HN -0.098 nan 8.250 nan 0.000 0.475 694 L N 2.790 123.779 121.223 -0.390 0.000 2.343 694 L HA 0.483 5.039 4.340 0.360 0.000 0.275 694 L C -0.380 176.165 176.870 -0.542 0.000 1.056 694 L CA -0.120 54.554 54.840 -0.276 0.000 0.804 694 L CB 0.182 42.101 42.059 -0.233 0.000 1.203 694 L HN 0.491 nan 8.230 nan 0.000 0.440 695 F N -0.434 119.459 119.950 -0.094 0.000 2.576 695 F HA 0.387 5.129 4.527 0.358 0.000 0.313 695 F C -0.202 175.633 175.800 0.058 0.000 1.078 695 F CA -0.858 57.117 58.000 -0.041 0.000 0.921 695 F CB 1.171 40.170 39.000 -0.001 0.000 1.232 695 F HN 0.344 nan 8.300 nan 0.000 0.459 696 W N 3.767 125.270 121.300 0.339 0.000 2.266 696 W HA 0.592 5.469 4.660 0.361 0.000 0.317 696 W C -0.525 176.129 176.519 0.225 0.000 1.310 696 W CA -0.376 57.139 57.345 0.283 0.000 1.207 696 W CB 0.752 30.367 29.460 0.258 0.000 1.199 696 W HN 0.215 nan 8.180 nan 0.000 0.544 697 L N 1.973 123.495 121.223 0.499 0.000 2.304 697 L HA 0.501 5.057 4.340 0.360 0.000 0.268 697 L C 1.400 178.435 176.870 0.275 0.000 1.010 697 L CA -0.771 54.198 54.840 0.214 0.000 0.813 697 L CB 1.297 43.321 42.059 -0.057 0.000 1.315 697 L HN 0.637 nan 8.230 nan 0.000 0.445 698 G N 0.946 109.844 108.800 0.163 0.000 3.094 698 G HA2 0.083 4.259 3.960 0.360 0.000 0.208 698 G HA3 0.083 4.259 3.960 0.360 0.000 0.208 698 G C 0.398 175.462 174.900 0.274 0.000 1.189 698 G CA -0.159 45.087 45.100 0.244 0.000 0.856 698 G HN 0.265 nan 8.290 nan 0.000 0.510 699 L N 1.301 122.606 121.223 0.138 0.000 2.369 699 L HA 0.355 4.911 4.340 0.360 0.000 0.279 699 L C 0.559 177.327 176.870 -0.171 0.000 1.108 699 L CA -0.023 54.801 54.840 -0.026 0.000 0.852 699 L CB 1.153 43.137 42.059 -0.125 0.000 1.169 699 L HN 0.018 nan 8.230 nan 0.000 0.452 700 T N 2.403 116.841 114.554 -0.193 0.000 2.903 700 T HA 0.433 4.999 4.350 0.360 0.000 0.299 700 T C -1.457 173.177 174.700 -0.110 0.000 1.093 700 T CA -0.425 61.438 62.100 -0.395 0.000 1.002 700 T CB 1.227 69.703 68.868 -0.653 0.000 1.127 700 T HN 0.301 nan 8.240 nan 0.000 0.488 701 Y N 1.923 122.086 120.300 -0.228 0.000 2.352 701 Y HA 0.707 5.281 4.550 0.039 0.000 0.339 701 Y C 0.149 175.989 175.900 -0.100 0.000 0.992 701 Y CA 0.472 58.508 58.100 -0.107 0.000 1.100 701 Y CB 1.288 39.728 38.460 -0.034 0.000 1.192 701 Y HN 1.113 nan 8.280 nan 0.000 0.458 708 F N 1.853 121.700 119.950 -0.173 0.000 2.553 708 F HA 0.573 5.352 4.527 0.421 0.000 0.356 708 F C 1.071 176.767 175.800 -0.173 0.000 1.142 708 F CA 0.546 58.449 58.000 -0.161 0.000 1.322 708 F CB 1.349 40.287 39.000 -0.104 0.000 1.126 708 F HN 0.215 nan 8.300 nan 0.000 0.599 709 T N 0.878 115.404 114.554 -0.047 0.000 2.901 709 T HA 0.341 4.907 4.350 0.360 0.000 0.293 709 T C -1.337 173.287 174.700 -0.126 0.000 1.084 709 T CA -0.709 61.339 62.100 -0.087 0.000 1.008 709 T CB 0.903 69.771 68.868 0.001 0.000 1.170 709 T HN 0.386 nan 8.240 nan 0.000 0.509 710 W N 1.666 123.015 121.300 0.083 0.000 2.365 710 W HA 0.319 5.206 4.660 0.377 0.000 0.316 710 W C 1.803 178.352 176.519 0.050 0.000 1.164 710 W CA -0.609 56.773 57.345 0.062 0.000 1.204 710 W CB 0.848 30.335 29.460 0.045 0.000 1.213 710 W HN 0.876 nan 8.180 nan 0.000 0.539 711 S N 0.145 116.039 115.700 0.324 0.000 2.368 711 S HA -0.267 4.419 4.470 0.360 0.000 0.225 711 S C 1.340 176.032 174.600 0.154 0.000 1.030 711 S CA 1.652 59.965 58.200 0.188 0.000 0.999 711 S CB -0.497 62.797 63.200 0.156 0.000 0.844 711 S HN 0.688 nan 8.310 nan 0.000 0.459 712 D N 1.193 121.686 120.400 0.155 0.000 2.390 712 D HA 0.109 4.965 4.640 0.360 0.000 0.235 712 D C 1.505 177.854 176.300 0.081 0.000 1.040 712 D CA 0.890 54.939 54.000 0.082 0.000 0.923 712 D CB -0.848 39.965 40.800 0.022 0.000 0.886 712 D HN 0.682 nan 8.370 nan 0.000 0.532 713 G N 0.509 109.388 108.800 0.132 0.000 2.320 713 G HA2 -0.354 3.822 3.960 0.360 0.000 0.242 713 G HA3 -0.354 3.822 3.960 0.360 0.000 0.242 713 G C 0.524 175.504 174.900 0.133 0.000 1.033 713 G CA 0.571 45.740 45.100 0.116 0.000 0.620 713 G HN 0.882 nan 8.290 nan 0.000 0.517 714 S N 2.210 117.973 115.700 0.106 0.000 2.550 714 S HA 0.439 5.125 4.470 0.360 0.000 0.285 714 S C -1.450 173.289 174.600 0.231 0.000 1.326 714 S CA 0.165 58.410 58.200 0.075 0.000 1.037 714 S CB 1.149 64.283 63.200 -0.110 0.000 0.838 714 S HN 0.688 nan 8.310 nan 0.000 0.519 715 P HA 0.259 nan 4.420 nan 0.000 0.279 715 P C -0.592 176.943 177.300 0.392 0.000 1.252 715 P CA -0.800 62.448 63.100 0.247 0.000 0.811 715 P CB 0.766 32.552 31.700 0.144 0.000 1.035 716 V N 1.824 121.944 119.914 0.342 0.000 1.973 716 V HA -0.004 4.332 4.120 0.360 0.000 0.255 716 V C 1.788 178.041 176.094 0.266 0.000 1.605 716 V CA 0.615 63.130 62.300 0.357 0.000 1.542 716 V CB -1.364 30.544 31.823 0.141 0.000 1.504 716 V HN 0.688 nan 8.190 nan 0.000 0.505 717 S N 1.082 116.948 115.700 0.277 0.000 2.593 717 S HA 0.141 4.827 4.470 0.360 0.000 0.217 717 S C -0.025 174.737 174.600 0.270 0.000 0.966 717 S CA -0.041 58.283 58.200 0.207 0.000 0.914 717 S CB -0.192 63.099 63.200 0.152 0.000 0.776 717 S HN 0.656 nan 8.310 nan 0.000 0.523 718 Y N 0.601 120.990 120.300 0.148 0.000 2.519 718 Y HA 0.579 5.347 4.550 0.362 0.000 0.336 718 Y C -1.544 174.414 175.900 0.098 0.000 1.089 718 Y CA -0.981 57.181 58.100 0.103 0.000 1.025 718 Y CB 1.273 39.777 38.460 0.073 0.000 1.318 718 Y HN 0.166 nan 8.280 nan 0.000 0.452 719 E N 3.141 122.891 120.200 -0.751 0.000 2.331 719 E HA 0.293 4.859 4.350 0.360 0.000 0.275 719 E C -1.552 174.527 176.600 -0.868 0.000 0.895 719 E CA -0.950 55.059 56.400 -0.653 0.000 0.753 719 E CB 2.040 31.622 29.700 -0.197 0.000 1.216 719 E HN 0.503 nan 8.360 nan 0.000 0.434 720 N N 2.101 120.368 118.700 -0.721 0.000 2.628 720 N HA 0.161 5.117 4.740 0.360 0.000 0.299 720 N C -1.813 173.520 175.510 -0.296 0.000 1.834 720 N CA -0.396 52.403 53.050 -0.418 0.000 0.871 720 N CB 0.374 38.706 38.487 -0.258 0.000 1.377 720 N HN 0.378 nan 8.380 nan 0.000 0.493 721 W N 1.544 122.739 121.300 -0.176 0.000 2.181 721 W HA 0.483 5.366 4.660 0.371 0.000 0.335 721 W C 1.147 177.610 176.519 -0.094 0.000 1.310 721 W CA -0.604 56.645 57.345 -0.160 0.000 1.226 721 W CB 0.516 29.853 29.460 -0.205 0.000 1.155 721 W HN 0.144 nan 8.180 nan 0.000 0.565 722 A N 2.841 125.783 122.820 0.203 0.000 2.327 722 A HA 0.100 4.637 4.320 0.360 0.000 0.255 722 A C -0.940 176.736 177.584 0.152 0.000 1.099 722 A CA -0.558 51.568 52.037 0.148 0.000 0.801 722 A CB -0.188 18.887 19.000 0.125 0.000 1.062 722 A HN 0.620 nan 8.150 nan 0.000 0.496 723 Y N 0.449 120.776 120.300 0.046 0.000 2.881 723 Y HA 0.243 5.011 4.550 0.365 0.000 0.335 723 Y C 1.542 177.449 175.900 0.012 0.000 1.263 723 Y CA 1.527 59.642 58.100 0.026 0.000 1.572 723 Y CB -0.000 38.469 38.460 0.015 0.000 1.237 723 Y HN 1.495 nan 8.280 nan 0.000 0.568 724 G N 3.617 112.013 108.800 -0.673 0.000 2.189 724 G HA2 -0.252 3.924 3.960 0.360 0.000 0.267 724 G HA3 -0.252 3.924 3.960 0.360 0.000 0.267 724 G C 0.053 174.805 174.900 -0.247 0.000 0.975 724 G CA 0.289 45.103 45.100 -0.477 0.000 0.644 724 G HN 0.572 nan 8.290 nan 0.000 0.537 725 E N 1.197 121.285 120.200 -0.188 0.000 2.277 725 E HA 0.437 5.003 4.350 0.360 0.000 0.274 725 E C -2.121 174.101 176.600 -0.630 0.000 1.022 725 E CA -1.649 54.604 56.400 -0.245 0.000 0.853 725 E CB 1.795 31.503 29.700 0.012 0.000 1.086 725 E HN 0.280 nan 8.360 nan 0.000 0.397 726 P HA 0.174 nan 4.420 nan 0.000 0.279 726 P C -0.182 177.023 177.300 -0.158 0.000 1.252 726 P CA -0.182 62.369 63.100 -0.916 0.000 0.811 726 P CB 0.984 31.589 31.700 -1.825 0.000 1.035 727 N N 0.946 119.668 118.700 0.037 0.000 2.066 727 N HA -0.037 4.919 4.740 0.360 0.000 0.232 727 N C 0.694 176.275 175.510 0.118 0.000 1.316 727 N CA 0.139 53.242 53.050 0.089 0.000 0.847 727 N CB -1.084 37.385 38.487 -0.031 0.000 1.165 727 N HN 0.086 nan 8.380 nan 0.000 0.471 728 N N 1.000 119.805 118.700 0.174 0.000 2.166 728 N HA -0.119 4.837 4.740 0.360 0.000 0.186 728 N C 1.052 176.670 175.510 0.180 0.000 1.019 728 N CA 1.516 54.651 53.050 0.142 0.000 0.856 728 N CB -0.621 37.949 38.487 0.139 0.000 0.993 728 N HN 0.605 nan 8.380 nan 0.000 0.426 729 Y N -0.226 120.102 120.300 0.047 0.000 2.715 729 Y HA 0.061 4.787 4.550 0.293 0.000 0.332 729 Y C 0.418 176.308 175.900 -0.018 0.000 1.213 729 Y CA 0.046 58.164 58.100 0.031 0.000 1.304 729 Y CB -0.405 38.079 38.460 0.040 0.000 1.041 729 Y HN 0.087 nan 8.280 nan 0.000 0.502 730 Q N -0.601 119.020 119.800 -0.297 0.000 2.064 730 Q HA 0.112 4.668 4.340 0.360 0.000 0.213 730 Q C 0.403 176.279 176.000 -0.207 0.000 0.779 730 Q CA -0.164 55.418 55.803 -0.368 0.000 1.032 730 Q CB 0.345 28.766 28.738 -0.528 0.000 1.203 730 Q HN 0.365 nan 8.270 nan 0.000 0.457 731 N N -0.012 118.614 118.700 -0.123 0.000 2.396 731 N HA -0.018 4.938 4.740 0.360 0.000 0.180 731 N C -0.219 175.217 175.510 -0.123 0.000 1.028 731 N CA 0.754 53.746 53.050 -0.097 0.000 0.893 731 N CB 0.685 39.146 38.487 -0.043 0.000 0.967 731 N HN -0.054 nan 8.380 nan 0.000 0.440 732 V N 0.123 119.944 119.914 -0.155 0.000 2.808 732 V HA 0.373 4.709 4.120 0.360 0.000 0.308 732 V C -0.652 175.210 176.094 -0.387 0.000 1.099 732 V CA -0.945 61.194 62.300 -0.268 0.000 0.920 732 V CB 2.797 34.457 31.823 -0.271 0.000 1.014 732 V HN -0.042 nan 8.190 nan 0.000 0.425 733 E N 2.248 122.162 120.200 -0.477 0.000 2.312 733 E HA 0.622 5.189 4.350 0.360 0.000 0.267 733 E C -1.919 174.291 176.600 -0.650 0.000 0.894 733 E CA -0.739 55.409 56.400 -0.419 0.000 0.773 733 E CB 3.013 32.612 29.700 -0.168 0.000 1.241 733 E HN 0.642 nan 8.360 nan 0.000 0.432 734 Y N 0.179 120.433 120.300 -0.076 0.000 2.393 734 Y HA 0.436 5.154 4.550 0.279 0.000 0.341 734 Y C -0.106 175.644 175.900 -0.249 0.000 0.988 734 Y CA -0.700 57.339 58.100 -0.103 0.000 1.078 734 Y CB 1.484 39.913 38.460 -0.051 0.000 1.203 734 Y HN 0.446 nan 8.280 nan 0.000 0.453 735 c N 1.023 119.555 118.600 -0.114 0.000 2.971 735 c HA 0.837 5.623 4.570 0.360 0.000 0.310 735 c C 0.496 174.635 174.090 0.083 0.000 1.285 735 c CA -1.013 55.094 56.329 -0.370 0.000 1.593 735 c CB 1.753 43.563 42.510 -1.167 0.000 2.076 735 c HN 1.044 nan 8.230 nan 0.000 0.472 736 G N 1.032 109.885 108.800 0.088 0.000 2.343 736 G HA2 0.615 4.791 3.960 0.360 0.000 0.319 736 G HA3 0.615 4.791 3.960 0.360 0.000 0.319 736 G C -0.834 174.309 174.900 0.405 0.000 1.126 736 G CA -0.128 45.102 45.100 0.216 0.000 0.889 736 G HN 0.852 nan 8.290 nan 0.000 0.457 737 E N 1.313 121.720 120.200 0.344 0.000 2.221 737 E HA 0.607 5.173 4.350 0.360 0.000 0.268 737 E C -1.240 175.481 176.600 0.201 0.000 0.933 737 E CA -1.066 55.478 56.400 0.241 0.000 0.809 737 E CB 2.282 31.949 29.700 -0.056 0.000 1.190 737 E HN 0.332 nan 8.360 nan 0.000 0.406 738 L N 1.452 122.807 121.223 0.219 0.000 2.295 738 L HA 0.402 4.958 4.340 0.360 0.000 0.285 738 L C -0.572 176.469 176.870 0.286 0.000 1.035 738 L CA -0.402 54.612 54.840 0.290 0.000 0.806 738 L CB 1.297 43.499 42.059 0.237 0.000 1.214 738 L HN 0.638 nan 8.230 nan 0.000 0.426 739 K N 3.739 124.287 120.400 0.247 0.000 2.284 739 K HA 0.407 4.943 4.320 0.360 0.000 0.287 739 K C 0.670 177.397 176.600 0.212 0.000 1.081 739 K CA -0.044 56.356 56.287 0.189 0.000 0.910 739 K CB 0.670 33.249 32.500 0.131 0.000 1.088 739 K HN 0.943 nan 8.250 nan 0.000 0.478 740 G N 4.473 113.441 108.800 0.280 0.000 3.263 740 G HA2 -0.043 4.133 3.960 0.360 0.000 0.246 740 G HA3 -0.043 4.133 3.960 0.360 0.000 0.246 740 G C -0.509 174.555 174.900 0.274 0.000 0.982 740 G CA -0.152 45.142 45.100 0.323 0.000 1.897 740 G HN 0.810 nan 8.290 nan 0.000 0.624 741 D N -1.939 118.544 120.400 0.138 0.000 2.687 741 D HA 0.383 5.239 4.640 0.360 0.000 0.264 741 D C -2.114 173.921 176.300 -0.442 0.000 1.091 741 D CA -2.169 51.835 54.000 0.008 0.000 1.123 741 D CB 0.581 41.323 40.800 -0.097 0.000 1.407 741 D HN -0.167 nan 8.370 nan 0.000 0.591 742 P HA -0.167 nan 4.420 nan 0.000 0.218 742 P C 1.230 178.170 177.300 -0.600 0.000 1.146 742 P CA 2.525 65.055 63.100 -0.950 0.000 0.820 742 P CB -0.126 31.285 31.700 -0.482 0.000 0.778 743 T N -5.384 108.970 114.554 -0.334 0.000 2.985 743 T HA -0.043 4.523 4.350 0.360 0.000 0.266 743 T C 1.131 175.702 174.700 -0.215 0.000 1.076 743 T CA 0.426 62.385 62.100 -0.235 0.000 1.135 743 T CB -0.837 67.946 68.868 -0.142 0.000 0.890 743 T HN -0.096 nan 8.240 nan 0.000 0.480 744 M N 1.546 121.042 119.600 -0.174 0.000 2.302 744 M HA -0.150 4.546 4.480 0.360 0.000 0.200 744 M C -0.174 176.120 176.300 -0.009 0.000 0.366 744 M CA 0.282 55.555 55.300 -0.046 0.000 0.440 744 M CB -2.702 29.854 32.600 -0.073 0.000 1.475 744 M HN 0.360 nan 8.290 nan 0.000 0.905 745 S N -0.000 115.690 115.700 -0.016 0.000 2.617 745 S HA 0.550 5.236 4.470 0.360 0.000 0.269 745 S C -0.062 174.668 174.600 0.216 0.000 1.292 745 S CA -0.415 57.754 58.200 -0.052 0.000 1.010 745 S CB 0.766 63.931 63.200 -0.058 0.000 0.944 745 S HN 0.425 nan 8.310 nan 0.000 0.536 746 W N 1.989 123.302 121.300 0.021 0.000 2.570 746 W HA 0.565 5.439 4.660 0.356 0.000 0.337 746 W C 0.183 176.725 176.519 0.037 0.000 1.067 746 W CA -1.330 56.043 57.345 0.047 0.000 1.229 746 W CB 0.147 29.642 29.460 0.058 0.000 1.355 746 W HN 0.626 nan 8.180 nan 0.000 0.555 747 N N 1.435 120.308 118.700 0.288 0.000 2.235 747 N HA 0.219 5.175 4.740 0.360 0.000 0.293 747 N C -1.481 174.134 175.510 0.175 0.000 1.083 747 N CA -0.466 52.687 53.050 0.170 0.000 0.801 747 N CB 1.781 40.335 38.487 0.111 0.000 1.559 747 N HN 0.335 nan 8.380 nan 0.000 0.472 748 D N 2.707 123.179 120.400 0.121 0.000 2.175 748 D HA 0.502 5.358 4.640 0.360 0.000 0.248 748 D C 0.154 176.556 176.300 0.170 0.000 1.047 748 D CA -0.356 53.726 54.000 0.136 0.000 0.883 748 D CB 1.290 42.111 40.800 0.035 0.000 1.180 748 D HN 0.641 nan 8.370 nan 0.000 0.438 749 I N -2.613 118.155 120.570 0.329 0.000 3.181 749 I HA 0.410 4.796 4.170 0.360 0.000 0.311 749 I C -0.515 175.938 176.117 0.561 0.000 1.287 749 I CA -1.315 60.246 61.300 0.434 0.000 0.958 749 I CB 1.815 40.051 38.000 0.393 0.000 1.294 749 I HN 0.159 nan 8.210 nan 0.000 0.467 750 N N 1.420 120.416 118.700 0.492 0.000 2.357 750 N HA 0.004 4.960 4.740 0.360 0.000 0.257 750 N C 0.710 176.328 175.510 0.180 0.000 1.250 750 N CA 0.162 53.287 53.050 0.126 0.000 0.862 750 N CB 0.884 39.295 38.487 -0.125 0.000 1.066 750 N HN 0.788 nan 8.380 nan 0.000 0.468 751 c N 2.008 120.578 118.600 -0.050 0.000 2.466 751 c HA 0.035 4.821 4.570 0.360 0.000 0.283 751 c C 1.707 175.851 174.090 0.089 0.000 1.472 751 c CA 0.009 56.223 56.329 -0.191 0.000 1.765 751 c CB -0.738 41.452 42.510 -0.534 0.000 1.724 751 c HN 0.659 nan 8.230 nan 0.000 0.560 752 E N -0.229 120.053 120.200 0.137 0.000 2.479 752 E HA 0.076 4.642 4.350 0.360 0.000 0.193 752 E C 0.313 177.038 176.600 0.209 0.000 1.049 752 E CA 0.225 56.726 56.400 0.169 0.000 0.870 752 E CB -0.248 29.478 29.700 0.044 0.000 0.944 752 E HN 0.679 nan 8.360 nan 0.000 0.492 753 H N 0.440 119.738 119.070 0.381 0.000 2.690 753 H HA 0.164 4.936 4.556 0.361 0.000 0.365 753 H C 0.471 175.985 175.328 0.310 0.000 1.142 753 H CA 0.093 56.308 56.048 0.279 0.000 1.417 753 H CB 0.687 30.564 29.762 0.192 0.000 1.446 753 H HN -0.027 nan 8.280 nan 0.000 0.599 754 L N 3.276 124.678 121.223 0.298 0.000 2.281 754 L HA 0.187 4.743 4.340 0.360 0.000 0.285 754 L C 0.595 177.467 176.870 0.004 0.000 1.074 754 L CA -0.096 54.853 54.840 0.183 0.000 0.817 754 L CB 0.215 42.346 42.059 0.119 0.000 1.168 754 L HN 0.474 nan 8.230 nan 0.000 0.434 755 N N 1.705 120.392 118.700 -0.021 0.000 2.697 755 N HA 0.430 5.386 4.740 0.360 0.000 0.272 755 N C -1.010 174.532 175.510 0.054 0.000 1.381 755 N CA -0.721 52.169 53.050 -0.267 0.000 0.797 755 N CB 1.700 39.559 38.487 -1.045 0.000 1.523 755 N HN 0.436 nan 8.380 nan 0.000 0.518 756 N N -0.092 118.546 118.700 -0.103 0.000 2.413 756 N HA 0.478 5.434 4.740 0.360 0.000 0.266 756 N C -0.589 175.098 175.510 0.295 0.000 1.238 756 N CA -0.068 52.955 53.050 -0.046 0.000 0.972 756 N CB 1.182 39.339 38.487 -0.549 0.000 1.210 756 N HN 0.551 nan 8.380 nan 0.000 0.547 757 W N -1.121 120.295 121.300 0.193 0.000 3.025 757 W HA 0.695 5.571 4.660 0.360 0.000 0.343 757 W C -1.853 174.855 176.519 0.314 0.000 1.246 757 W CA -0.856 56.663 57.345 0.289 0.000 1.178 757 W CB 0.404 29.976 29.460 0.186 0.000 1.463 757 W HN 0.148 nan 8.180 nan 0.000 0.578 758 I N 2.819 123.586 120.570 0.329 0.000 2.447 758 I HA 0.371 4.757 4.170 0.360 0.000 0.287 758 I C -0.434 175.854 176.117 0.286 0.000 1.023 758 I CA -0.584 60.810 61.300 0.156 0.000 1.083 758 I CB 1.158 39.148 38.000 -0.017 0.000 1.245 758 I HN 0.466 nan 8.210 nan 0.000 0.434 759 c N 4.256 123.041 118.600 0.309 0.000 2.362 759 c HA 0.593 5.379 4.570 0.360 0.000 0.363 759 c C -0.004 174.361 174.090 0.458 0.000 1.220 759 c CA -0.371 56.185 56.329 0.379 0.000 2.379 759 c CB 1.116 43.882 42.510 0.426 0.000 2.351 759 c HN 0.805 nan 8.230 nan 0.000 0.582 760 Q N 1.352 121.432 119.800 0.466 0.000 2.289 760 Q HA 0.813 5.369 4.340 0.360 0.000 0.270 760 Q C -1.500 174.668 176.000 0.280 0.000 1.038 760 Q CA -0.449 55.579 55.803 0.375 0.000 0.812 760 Q CB 1.941 30.839 28.738 0.266 0.000 1.300 760 Q HN 0.815 nan 8.270 nan 0.000 0.427 761 I N 1.830 122.499 120.570 0.165 0.000 2.607 761 I HA 0.222 4.608 4.170 0.360 0.000 0.290 761 I C -0.828 175.208 176.117 -0.135 0.000 1.129 761 I CA -0.800 60.471 61.300 -0.049 0.000 1.042 761 I CB 2.319 40.151 38.000 -0.281 0.000 1.242 761 I HN 0.712 nan 8.210 nan 0.000 0.421 762 Q N 5.579 125.313 119.800 -0.111 0.000 2.333 762 Q HA 0.058 4.614 4.340 0.360 0.000 0.299 762 Q C -0.254 175.664 176.000 -0.137 0.000 1.067 762 Q CA 0.549 56.287 55.803 -0.108 0.000 0.943 762 Q CB 0.416 29.108 28.738 -0.077 0.000 1.233 762 Q HN 0.560 nan 8.270 nan 0.000 0.401 763 K N 0.000 120.332 120.400 -0.113 0.000 2.780 763 K HA 0.000 4.536 4.320 0.360 0.000 0.191 763 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 763 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 763 K HN 0.000 nan 8.250 nan 0.000 0.543