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 1gux_1_B DATA FIRST_RESID 645 DATA SEQUENCE TSLSLFYKKV YRLAYLRLNT LCERLLSEHP ELEHIIWTLF QHTLQNEYEL DATA SEQUENCE MRDRHLDQIM MCSMYGICKV KNIDLKFKII VTAYKDLPHA VQETFKRVLI DATA SEQUENCE KEEEYDSIIV FYNSVFMQRL KTNILQYAST RPPTLSPIPH I 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 645 T HA 0.000 nan 4.350 nan 0.000 0.228 645 T C 0.000 174.738 174.700 0.063 0.000 1.109 645 T CA 0.000 62.129 62.100 0.048 0.000 1.349 645 T CB 0.000 68.889 68.868 0.035 0.000 0.612 646 S N 2.723 118.454 115.700 0.053 0.000 2.353 646 S HA -0.034 4.436 4.470 -0.000 0.000 0.222 646 S C 1.935 176.601 174.600 0.110 0.000 1.035 646 S CA 1.273 59.510 58.200 0.061 0.000 1.025 646 S CB -0.734 62.480 63.200 0.024 0.000 0.902 646 S HN 0.220 nan 8.310 nan 0.000 0.440 647 L N 2.865 124.151 121.223 0.105 0.000 2.083 647 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 647 L C 2.678 179.710 176.870 0.270 0.000 1.083 647 L CA 2.072 57.027 54.840 0.193 0.000 0.752 647 L CB -1.204 40.938 42.059 0.139 0.000 0.899 647 L HN 0.626 nan 8.230 nan 0.000 0.433 648 S N -1.299 114.496 115.700 0.160 0.000 2.383 648 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 648 S C 2.093 176.778 174.600 0.141 0.000 1.026 648 S CA 1.317 59.599 58.200 0.136 0.000 0.981 648 S CB -1.013 62.235 63.200 0.081 0.000 0.818 648 S HN 0.525 nan 8.310 nan 0.000 0.472 649 L N -0.317 120.986 121.223 0.133 0.000 2.027 649 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 649 L C 2.417 179.346 176.870 0.099 0.000 1.074 649 L CA 1.628 56.535 54.840 0.111 0.000 0.745 649 L CB -0.465 41.654 42.059 0.100 0.000 0.898 649 L HN 0.331 nan 8.230 nan 0.000 0.433 650 F N -0.161 119.785 119.950 -0.005 0.000 2.095 650 F HA -0.318 4.209 4.527 0.000 0.000 0.298 650 F C 2.151 177.851 175.800 -0.166 0.000 1.104 650 F CA 1.883 59.833 58.000 -0.083 0.000 1.232 650 F CB -0.664 38.269 39.000 -0.113 0.000 0.987 650 F HN 0.067 nan 8.300 nan 0.000 0.475 651 Y N 0.794 120.938 120.300 -0.259 0.000 2.224 651 Y HA -0.200 4.350 4.550 -0.000 0.000 0.289 651 Y C 2.456 177.973 175.900 -0.637 0.000 1.146 651 Y CA 1.935 59.678 58.100 -0.595 0.000 1.182 651 Y CB -0.474 37.696 38.460 -0.485 0.000 0.983 651 Y HN 0.017 nan 8.280 nan 0.000 0.524 652 K N 0.140 120.488 120.400 -0.087 0.000 2.063 652 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 652 K C 1.994 178.609 176.600 0.024 0.000 1.048 652 K CA 1.778 58.109 56.287 0.074 0.000 0.928 652 K CB -0.212 32.401 32.500 0.190 0.000 0.713 652 K HN 0.304 nan 8.250 nan 0.000 0.442 653 K N 0.587 120.917 120.400 -0.117 0.000 2.026 653 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 653 K C 2.149 178.612 176.600 -0.228 0.000 1.048 653 K CA 1.212 57.407 56.287 -0.153 0.000 0.929 653 K CB -0.149 32.229 32.500 -0.204 0.000 0.713 653 K HN -0.066 nan 8.250 nan 0.000 0.439 654 V N 0.727 120.359 119.914 -0.470 0.000 2.295 654 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 654 V C 2.063 178.099 176.094 -0.097 0.000 1.049 654 V CA 1.694 63.739 62.300 -0.426 0.000 1.024 654 V CB -0.607 30.775 31.823 -0.736 0.000 0.648 654 V HN 0.221 nan 8.190 nan 0.000 0.447 655 Y N 0.702 121.006 120.300 0.007 0.000 2.181 655 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 655 Y C 2.650 178.591 175.900 0.067 0.000 1.146 655 Y CA 1.021 59.236 58.100 0.192 0.000 1.164 655 Y CB -0.839 37.810 38.460 0.316 0.000 0.982 655 Y HN 0.184 nan 8.280 nan 0.000 0.515 656 R N -0.300 120.309 120.500 0.183 0.000 2.083 656 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 656 R C 2.352 178.687 176.300 0.059 0.000 1.137 656 R CA 1.403 57.559 56.100 0.095 0.000 0.951 656 R CB -0.781 29.566 30.300 0.077 0.000 0.851 656 R HN 0.330 nan 8.270 nan 0.000 0.434 657 L N 0.291 121.532 121.223 0.030 0.000 1.994 657 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 657 L C 2.531 179.445 176.870 0.073 0.000 1.071 657 L CA 1.574 56.423 54.840 0.015 0.000 0.745 657 L CB -0.581 41.461 42.059 -0.028 0.000 0.892 657 L HN 0.263 nan 8.230 nan 0.000 0.431 658 A N -0.845 122.047 122.820 0.119 0.000 1.892 658 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 658 A C 2.122 179.848 177.584 0.237 0.000 1.188 658 A CA 2.096 54.269 52.037 0.227 0.000 0.631 658 A CB -1.145 17.850 19.000 -0.009 0.000 0.822 658 A HN 0.595 nan 8.150 nan 0.000 0.447 659 Y N 0.291 120.538 120.300 -0.089 0.000 2.200 659 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 659 Y C 1.977 177.809 175.900 -0.113 0.000 1.137 659 Y CA 1.662 59.574 58.100 -0.314 0.000 1.163 659 Y CB -0.266 37.643 38.460 -0.918 0.000 0.988 659 Y HN 0.219 nan 8.280 nan 0.000 0.518 660 L N -0.194 120.948 121.223 -0.136 0.000 2.042 660 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 660 L C 2.572 179.372 176.870 -0.116 0.000 1.076 660 L CA 1.739 56.502 54.840 -0.130 0.000 0.749 660 L CB -0.474 41.574 42.059 -0.019 0.000 0.893 660 L HN 0.157 nan 8.230 nan 0.000 0.432 661 R N -0.472 120.027 120.500 -0.002 0.000 2.092 661 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 661 R C 2.293 178.633 176.300 0.065 0.000 1.119 661 R CA 0.958 57.113 56.100 0.092 0.000 0.970 661 R CB -0.370 30.063 30.300 0.220 0.000 0.864 661 R HN 0.324 nan 8.270 nan 0.000 0.440 662 L N 1.540 122.788 121.223 0.041 0.000 1.989 662 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 662 L C 2.290 179.079 176.870 -0.134 0.000 1.071 662 L CA 1.730 56.584 54.840 0.024 0.000 0.749 662 L CB -0.610 41.510 42.059 0.102 0.000 0.890 662 L HN 0.385 nan 8.230 nan 0.000 0.431 663 N N -0.968 117.498 118.700 -0.389 0.000 2.149 663 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 663 N C 1.509 176.937 175.510 -0.137 0.000 1.019 663 N CA 2.188 55.033 53.050 -0.340 0.000 0.857 663 N CB 0.079 38.261 38.487 -0.508 0.000 0.997 663 N HN 0.369 nan 8.380 nan 0.000 0.426 664 T N 1.871 116.370 114.554 -0.091 0.000 2.708 664 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 664 T C 2.082 176.780 174.700 -0.003 0.000 1.037 664 T CA 0.853 62.936 62.100 -0.028 0.000 1.146 664 T CB -0.168 68.703 68.868 0.005 0.000 0.865 664 T HN 0.184 nan 8.240 nan 0.000 0.435 665 L N 0.380 121.613 121.223 0.016 0.000 2.046 665 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 665 L C 2.922 179.796 176.870 0.008 0.000 1.077 665 L CA 0.983 55.841 54.840 0.029 0.000 0.747 665 L CB -0.710 41.382 42.059 0.055 0.000 0.896 665 L HN 0.392 nan 8.230 nan 0.000 0.432 666 C N -0.131 119.166 119.300 -0.005 0.000 2.446 666 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 666 C C 2.623 177.615 174.990 0.003 0.000 1.275 666 C CA 0.523 59.542 59.018 0.002 0.000 1.727 666 C CB -0.725 27.017 27.740 0.004 0.000 2.010 666 C HN 0.495 nan 8.230 nan 0.000 0.486 667 E N 0.008 120.203 120.200 -0.008 0.000 2.204 667 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 667 E C 2.367 178.965 176.600 -0.002 0.000 0.990 667 E CA 0.748 57.145 56.400 -0.005 0.000 0.821 667 E CB -0.171 29.522 29.700 -0.011 0.000 0.750 667 E HN 0.574 nan 8.360 nan 0.000 0.477 668 R N 0.002 120.502 120.500 -0.000 0.000 2.128 668 R HA -0.024 4.316 4.340 -0.000 0.000 0.211 668 R C 1.549 177.851 176.300 0.004 0.000 1.067 668 R CA 0.493 56.594 56.100 0.002 0.000 1.010 668 R CB 0.292 30.595 30.300 0.004 0.000 0.922 668 R HN 0.068 nan 8.270 nan 0.000 0.457 669 L N 0.030 121.259 121.223 0.009 0.000 2.515 669 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 669 L C 0.839 177.728 176.870 0.032 0.000 1.079 669 L CA 0.895 55.742 54.840 0.013 0.000 0.857 669 L CB 0.460 42.522 42.059 0.004 0.000 1.050 669 L HN 0.088 nan 8.230 nan 0.000 0.476 670 L N -1.136 120.109 121.223 0.037 0.000 3.168 670 L HA 0.212 4.552 4.340 -0.000 0.000 0.277 670 L C 1.517 178.410 176.870 0.037 0.000 1.308 670 L CA -0.107 54.780 54.840 0.078 0.000 0.976 670 L CB 0.179 42.287 42.059 0.081 0.000 1.383 670 L HN 0.024 nan 8.230 nan 0.000 0.572 671 S N -0.035 115.664 115.700 -0.000 0.000 2.368 671 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 671 S C 0.946 175.507 174.600 -0.065 0.000 1.044 671 S CA 1.369 59.553 58.200 -0.027 0.000 1.062 671 S CB -0.355 62.826 63.200 -0.033 0.000 0.931 671 S HN 0.641 nan 8.310 nan 0.000 0.440 672 E N 1.593 121.701 120.200 -0.154 0.000 2.319 672 E HA 0.239 4.589 4.350 -0.000 0.000 0.268 672 E C -0.714 175.664 176.600 -0.370 0.000 1.050 672 E CA -0.573 55.635 56.400 -0.321 0.000 0.878 672 E CB -0.022 29.381 29.700 -0.495 0.000 1.066 672 E HN 0.636 nan 8.360 nan 0.000 0.406 673 H N -0.816 118.256 119.070 0.003 0.000 3.062 673 H HA -0.058 4.498 4.556 -0.000 0.000 0.307 673 H C -2.210 173.126 175.328 0.013 0.000 1.324 673 H CA 0.239 56.289 56.048 0.004 0.000 1.193 673 H CB -1.875 27.882 29.762 -0.007 0.000 1.378 673 H HN 0.490 nan 8.280 nan 0.000 0.430 674 P HA -0.163 nan 4.420 nan 0.000 0.230 674 P C 1.560 178.919 177.300 0.098 0.000 1.158 674 P CA 1.412 64.558 63.100 0.077 0.000 0.769 674 P CB 0.234 31.963 31.700 0.049 0.000 0.807 675 E N 0.165 120.425 120.200 0.101 0.000 2.285 675 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 675 E C 1.694 178.354 176.600 0.099 0.000 0.997 675 E CA 0.706 57.165 56.400 0.099 0.000 0.845 675 E CB -1.148 28.598 29.700 0.077 0.000 0.782 675 E HN 0.286 nan 8.360 nan 0.000 0.491 676 L N 1.061 122.336 121.223 0.086 0.000 2.056 676 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 676 L C 2.882 179.805 176.870 0.089 0.000 1.078 676 L CA 1.718 56.589 54.840 0.052 0.000 0.749 676 L CB -0.605 41.468 42.059 0.024 0.000 0.901 676 L HN 0.181 nan 8.230 nan 0.000 0.433 677 E N -0.187 120.089 120.200 0.127 0.000 2.097 677 E HA -0.330 4.020 4.350 -0.000 0.000 0.196 677 E C 2.209 178.993 176.600 0.306 0.000 1.000 677 E CA 1.584 58.089 56.400 0.175 0.000 0.804 677 E CB -0.071 29.713 29.700 0.139 0.000 0.740 677 E HN 0.455 nan 8.360 nan 0.000 0.454 678 H N 0.212 119.395 119.070 0.188 0.000 2.462 678 H HA 0.009 4.565 4.556 -0.000 0.000 0.292 678 H C 1.988 177.423 175.328 0.179 0.000 1.049 678 H CA 1.164 57.355 56.048 0.238 0.000 1.334 678 H CB 0.003 29.860 29.762 0.158 0.000 1.404 678 H HN 0.262 nan 8.280 nan 0.000 0.544 679 I N -0.490 120.178 120.570 0.164 0.000 2.277 679 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 679 I C 2.323 178.366 176.117 -0.122 0.000 1.094 679 I CA 0.664 61.899 61.300 -0.108 0.000 1.393 679 I CB -0.120 37.730 38.000 -0.250 0.000 1.078 679 I HN 0.101 nan 8.210 nan 0.000 0.417 680 I N 0.275 120.854 120.570 0.015 0.000 2.208 680 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 680 I C 2.498 178.772 176.117 0.262 0.000 1.097 680 I CA 1.730 63.082 61.300 0.087 0.000 1.363 680 I CB -0.465 37.606 38.000 0.119 0.000 1.051 680 I HN 0.525 nan 8.210 nan 0.000 0.413 681 W N 1.876 123.301 121.300 0.208 0.000 2.358 681 W HA -0.245 4.415 4.660 -0.000 0.000 0.303 681 W C 2.297 178.953 176.519 0.228 0.000 1.208 681 W CA 1.902 59.419 57.345 0.286 0.000 1.274 681 W CB -0.302 29.338 29.460 0.299 0.000 1.138 681 W HN 0.097 nan 8.180 nan 0.000 0.515 682 T N 2.089 116.616 114.554 -0.044 0.000 2.746 682 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 682 T C 1.924 176.570 174.700 -0.090 0.000 1.039 682 T CA 1.536 63.535 62.100 -0.168 0.000 1.142 682 T CB -0.698 68.178 68.868 0.012 0.000 0.866 682 T HN 0.177 nan 8.240 nan 0.000 0.444 683 L N 0.052 121.282 121.223 0.012 0.000 2.027 683 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 683 L C 2.357 179.373 176.870 0.243 0.000 1.074 683 L CA 1.627 56.561 54.840 0.157 0.000 0.745 683 L CB -0.465 41.683 42.059 0.148 0.000 0.898 683 L HN 0.204 nan 8.230 nan 0.000 0.433 684 F N 1.012 120.960 119.950 -0.004 0.000 2.069 684 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 684 F C 2.745 178.448 175.800 -0.162 0.000 1.113 684 F CA 1.862 59.870 58.000 0.013 0.000 1.214 684 F CB -0.908 38.143 39.000 0.084 0.000 0.978 684 F HN 0.245 nan 8.300 nan 0.000 0.474 685 Q N -0.267 119.199 119.800 -0.557 0.000 2.084 685 Q HA -0.275 4.065 4.340 -0.000 0.000 0.202 685 Q C 2.299 178.169 176.000 -0.216 0.000 0.978 685 Q CA 2.100 57.463 55.803 -0.734 0.000 0.844 685 Q CB -0.823 27.072 28.738 -1.404 0.000 0.898 685 Q HN 0.678 nan 8.270 nan 0.000 0.426 686 H N -0.029 118.946 119.070 -0.158 0.000 2.352 686 H HA -0.061 4.495 4.556 0.000 0.000 0.299 686 H C 1.701 177.073 175.328 0.074 0.000 1.097 686 H CA 2.542 58.573 56.048 -0.029 0.000 1.311 686 H CB -0.160 29.599 29.762 -0.005 0.000 1.377 686 H HN 0.198 nan 8.280 nan 0.000 0.504 687 T N 0.987 115.518 114.554 -0.038 0.000 2.746 687 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 687 T C 2.213 176.998 174.700 0.143 0.000 1.039 687 T CA 1.530 63.657 62.100 0.044 0.000 1.142 687 T CB -0.272 68.789 68.868 0.321 0.000 0.866 687 T HN 0.258 nan 8.240 nan 0.000 0.444 688 L N 0.574 121.948 121.223 0.251 0.000 2.093 688 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 688 L C 2.877 180.015 176.870 0.447 0.000 1.085 688 L CA 1.316 56.392 54.840 0.394 0.000 0.755 688 L CB -0.501 41.838 42.059 0.466 0.000 0.904 688 L HN 0.290 nan 8.230 nan 0.000 0.435 689 Q N -0.070 119.882 119.800 0.253 0.000 2.123 689 Q HA -0.100 4.240 4.340 -0.000 0.000 0.196 689 Q C 1.701 177.777 176.000 0.127 0.000 0.958 689 Q CA 1.106 56.975 55.803 0.109 0.000 0.841 689 Q CB 0.302 29.040 28.738 -0.001 0.000 0.915 689 Q HN 0.486 nan 8.270 nan 0.000 0.455 690 N N -0.226 118.440 118.700 -0.056 0.000 2.388 690 N HA -0.004 4.736 4.740 -0.000 0.000 0.176 690 N C 0.045 175.471 175.510 -0.140 0.000 1.062 690 N CA 0.515 53.500 53.050 -0.109 0.000 0.895 690 N CB 0.673 39.000 38.487 -0.266 0.000 1.018 690 N HN 0.200 nan 8.380 nan 0.000 0.456 691 E N 0.722 120.834 120.200 -0.146 0.000 2.989 691 E HA 0.051 4.401 4.350 -0.000 0.000 0.207 691 E C 0.536 177.101 176.600 -0.058 0.000 0.989 691 E CA -0.396 55.913 56.400 -0.151 0.000 1.186 691 E CB -0.288 29.348 29.700 -0.107 0.000 1.141 691 E HN 0.468 nan 8.360 nan 0.000 0.454 692 Y N 0.511 120.864 120.300 0.089 0.000 2.365 692 Y HA -0.092 4.458 4.550 -0.000 0.000 0.287 692 Y C 1.488 177.467 175.900 0.132 0.000 1.162 692 Y CA 0.886 59.074 58.100 0.148 0.000 1.260 692 Y CB -0.253 38.318 38.460 0.186 0.000 0.976 692 Y HN -0.092 nan 8.280 nan 0.000 0.548 693 E N 0.392 120.496 120.200 -0.161 0.000 2.409 693 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 693 E C 1.761 178.417 176.600 0.093 0.000 1.024 693 E CA 0.404 56.801 56.400 -0.006 0.000 0.861 693 E CB -0.104 29.518 29.700 -0.130 0.000 0.788 693 E HN 0.456 nan 8.360 nan 0.000 0.521 694 L N 0.171 121.472 121.223 0.130 0.000 2.376 694 L HA -0.015 4.325 4.340 -0.000 0.000 0.219 694 L C 1.950 178.975 176.870 0.257 0.000 1.133 694 L CA 1.009 55.995 54.840 0.242 0.000 0.816 694 L CB -0.416 41.830 42.059 0.312 0.000 0.933 694 L HN 0.106 nan 8.230 nan 0.000 0.449 695 M N -1.164 118.577 119.600 0.235 0.000 2.447 695 M HA -0.002 4.478 4.480 -0.000 0.000 0.264 695 M C 0.976 177.366 176.300 0.150 0.000 1.095 695 M CA 0.294 55.717 55.300 0.204 0.000 1.125 695 M CB -0.706 32.032 32.600 0.229 0.000 1.389 695 M HN 0.097 nan 8.290 nan 0.000 0.459 696 R N 2.387 122.976 120.500 0.149 0.000 2.473 696 R HA -0.093 4.247 4.340 -0.000 0.000 0.315 696 R C -0.416 175.934 176.300 0.084 0.000 0.972 696 R CA 0.637 56.805 56.100 0.114 0.000 1.047 696 R CB -0.111 30.255 30.300 0.110 0.000 0.932 696 R HN 0.273 nan 8.270 nan 0.000 0.411 697 D N 1.778 122.225 120.400 0.078 0.000 3.012 697 D HA -0.207 4.433 4.640 -0.000 0.000 0.222 697 D C -0.373 175.970 176.300 0.072 0.000 1.167 697 D CA 1.253 55.300 54.000 0.078 0.000 0.854 697 D CB -0.400 40.449 40.800 0.082 0.000 1.107 697 D HN 0.661 nan 8.370 nan 0.000 0.421 698 R N -0.983 119.555 120.500 0.064 0.000 3.029 698 R HA 0.528 4.868 4.340 -0.000 0.000 0.239 698 R C -0.037 176.334 176.300 0.117 0.000 1.351 698 R CA -0.705 55.417 56.100 0.037 0.000 1.052 698 R CB 1.752 32.009 30.300 -0.072 0.000 1.354 698 R HN 0.077 nan 8.270 nan 0.000 0.499 699 H N 1.187 120.255 119.070 -0.003 0.000 2.538 699 H HA 0.185 4.741 4.556 -0.000 0.000 0.353 699 H C 0.886 176.267 175.328 0.090 0.000 1.109 699 H CA -0.292 55.789 56.048 0.056 0.000 1.192 699 H CB 1.672 31.464 29.762 0.049 0.000 1.555 699 H HN 0.451 nan 8.280 nan 0.000 0.518 700 L N 2.903 124.211 121.223 0.140 0.000 2.051 700 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 700 L C 0.982 178.077 176.870 0.375 0.000 1.076 700 L CA 1.795 56.801 54.840 0.277 0.000 0.758 700 L CB -0.056 42.116 42.059 0.189 0.000 0.890 700 L HN 0.660 nan 8.230 nan 0.000 0.433 701 D N -0.939 119.768 120.400 0.511 0.000 2.350 701 D HA -0.161 4.479 4.640 -0.000 0.000 0.216 701 D C 2.166 178.452 176.300 -0.023 0.000 0.968 701 D CA 0.706 54.863 54.000 0.262 0.000 0.894 701 D CB 0.043 41.019 40.800 0.294 0.000 0.909 701 D HN 0.505 nan 8.370 nan 0.000 0.520 702 Q N -0.260 119.563 119.800 0.039 0.000 2.096 702 Q HA -0.021 4.319 4.340 -0.000 0.000 0.197 702 Q C 1.964 177.951 176.000 -0.022 0.000 0.964 702 Q CA 0.455 56.227 55.803 -0.052 0.000 0.838 702 Q CB 0.273 28.928 28.738 -0.139 0.000 0.906 702 Q HN 0.214 nan 8.270 nan 0.000 0.444 703 I N 0.777 121.368 120.570 0.036 0.000 2.226 703 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 703 I C 2.320 178.169 176.117 -0.447 0.000 1.100 703 I CA 1.412 62.717 61.300 0.008 0.000 1.374 703 I CB -1.012 37.167 38.000 0.298 0.000 1.057 703 I HN 0.394 nan 8.210 nan 0.000 0.413 704 M N 0.137 119.329 119.600 -0.679 0.000 2.080 704 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 704 M C 2.392 178.392 176.300 -0.500 0.000 1.068 704 M CA 1.941 56.626 55.300 -1.026 0.000 1.109 704 M CB -0.038 32.278 32.600 -0.473 0.000 1.342 704 M HN 0.078 nan 8.290 nan 0.000 0.405 705 M N -0.807 118.606 119.600 -0.312 0.000 2.175 705 M HA -0.213 4.267 4.480 -0.000 0.000 0.264 705 M C 2.275 178.376 176.300 -0.331 0.000 1.063 705 M CA 1.199 56.354 55.300 -0.242 0.000 1.119 705 M CB -0.510 32.035 32.600 -0.092 0.000 1.377 705 M HN 0.489 nan 8.290 nan 0.000 0.415 706 C N -0.338 118.780 119.300 -0.303 0.000 2.440 706 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 706 C C 3.011 177.762 174.990 -0.400 0.000 1.295 706 C CA 1.105 59.850 59.018 -0.454 0.000 1.738 706 C CB -0.828 26.258 27.740 -1.091 0.000 1.987 706 C HN 0.535 nan 8.230 nan 0.000 0.492 707 S N 0.643 116.152 115.700 -0.317 0.000 2.368 707 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 707 S C 1.808 176.385 174.600 -0.038 0.000 1.030 707 S CA 1.523 59.745 58.200 0.035 0.000 0.999 707 S CB -0.308 62.897 63.200 0.008 0.000 0.844 707 S HN 0.571 nan 8.310 nan 0.000 0.459 708 M N -0.339 119.165 119.600 -0.160 0.000 2.067 708 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 708 M C 2.116 178.274 176.300 -0.237 0.000 1.069 708 M CA 1.747 56.949 55.300 -0.163 0.000 1.117 708 M CB -0.569 31.922 32.600 -0.182 0.000 1.334 708 M HN 0.347 nan 8.290 nan 0.000 0.407 709 Y N 0.898 120.890 120.300 -0.513 0.000 2.128 709 Y HA -0.168 4.382 4.550 -0.000 0.000 0.284 709 Y C 2.286 177.988 175.900 -0.330 0.000 1.154 709 Y CA 1.859 59.571 58.100 -0.647 0.000 1.149 709 Y CB -0.812 36.818 38.460 -1.384 0.000 0.976 709 Y HN 0.184 nan 8.280 nan 0.000 0.505 710 G N 0.581 109.334 108.800 -0.078 0.000 2.421 710 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 710 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 710 G C 1.575 176.479 174.900 0.007 0.000 1.171 710 G CA 1.201 46.402 45.100 0.169 0.000 0.775 710 G HN 0.371 nan 8.290 nan 0.000 0.543 711 I N 1.107 121.657 120.570 -0.033 0.000 2.142 711 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 711 I C 2.936 178.971 176.117 -0.136 0.000 1.078 711 I CA 0.623 61.877 61.300 -0.077 0.000 1.343 711 I CB -1.383 36.544 38.000 -0.121 0.000 1.046 711 I HN 0.172 nan 8.210 nan 0.000 0.405 712 C N 0.740 119.911 119.300 -0.216 0.000 2.409 712 C HA -0.124 4.336 4.460 -0.000 0.000 0.284 712 C C 2.744 177.561 174.990 -0.289 0.000 1.354 712 C CA 0.445 59.307 59.018 -0.260 0.000 1.787 712 C CB -0.823 26.737 27.740 -0.300 0.000 1.900 712 C HN 0.410 nan 8.230 nan 0.000 0.520 713 K N 1.167 121.364 120.400 -0.338 0.000 1.984 713 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 713 K C 2.134 178.665 176.600 -0.115 0.000 1.046 713 K CA 1.715 57.840 56.287 -0.270 0.000 0.934 713 K CB -0.953 31.405 32.500 -0.236 0.000 0.717 713 K HN 0.504 nan 8.250 nan 0.000 0.438 714 V N 0.528 120.410 119.914 -0.054 0.000 2.332 714 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 714 V C 1.771 177.849 176.094 -0.028 0.000 1.055 714 V CA 1.446 63.742 62.300 -0.007 0.000 1.038 714 V CB -0.627 31.230 31.823 0.057 0.000 0.651 714 V HN 0.065 nan 8.190 nan 0.000 0.450 715 K N 0.512 120.878 120.400 -0.056 0.000 2.555 715 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 715 K C 0.451 176.988 176.600 -0.104 0.000 1.032 715 K CA 0.514 56.757 56.287 -0.074 0.000 1.004 715 K CB -1.268 31.172 32.500 -0.101 0.000 0.804 715 K HN 0.769 nan 8.250 nan 0.000 0.496 716 N N 1.003 119.640 118.700 -0.104 0.000 2.699 716 N HA -0.186 4.554 4.740 -0.000 0.000 0.256 716 N C -0.968 174.461 175.510 -0.134 0.000 0.993 716 N CA 0.450 53.440 53.050 -0.101 0.000 0.759 716 N CB -0.762 37.689 38.487 -0.060 0.000 0.906 716 N HN 0.182 nan 8.380 nan 0.000 0.541 717 I N 1.236 121.689 120.570 -0.195 0.000 2.339 717 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 717 I C 0.052 176.060 176.117 -0.182 0.000 0.994 717 I CA -0.840 60.302 61.300 -0.263 0.000 1.191 717 I CB 1.059 38.817 38.000 -0.404 0.000 1.343 717 I HN 0.156 nan 8.210 nan 0.000 0.458 718 D N 7.095 127.429 120.400 -0.111 0.000 2.346 718 D HA 0.238 4.878 4.640 -0.000 0.000 0.267 718 D C -0.373 175.894 176.300 -0.055 0.000 1.320 718 D CA -0.050 53.913 54.000 -0.062 0.000 0.951 718 D CB 0.663 41.453 40.800 -0.017 0.000 1.079 718 D HN 0.221 nan 8.370 nan 0.000 0.509 719 L N 1.788 122.963 121.223 -0.080 0.000 2.573 719 L HA 0.261 4.601 4.340 -0.000 0.000 0.260 719 L C -0.627 176.244 176.870 0.003 0.000 0.997 719 L CA -0.592 54.214 54.840 -0.058 0.000 0.890 719 L CB 1.015 43.008 42.059 -0.110 0.000 1.179 719 L HN 0.162 nan 8.230 nan 0.000 0.439 720 K N 2.550 122.985 120.400 0.058 0.000 2.382 720 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 720 K C 0.662 177.343 176.600 0.135 0.000 1.009 720 K CA -0.105 56.264 56.287 0.136 0.000 0.970 720 K CB 0.813 33.361 32.500 0.081 0.000 0.934 720 K HN 0.461 nan 8.250 nan 0.000 0.479 721 F N 2.791 122.733 119.950 -0.014 0.000 2.171 721 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 721 F C 2.329 178.009 175.800 -0.199 0.000 1.090 721 F CA 1.558 59.426 58.000 -0.220 0.000 1.293 721 F CB -0.086 38.575 39.000 -0.566 0.000 1.013 721 F HN 0.585 nan 8.300 nan 0.000 0.486 722 K N 0.185 120.629 120.400 0.073 0.000 2.103 722 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 722 K C 1.991 178.568 176.600 -0.037 0.000 1.048 722 K CA 1.503 57.775 56.287 -0.026 0.000 0.930 722 K CB -0.247 32.243 32.500 -0.016 0.000 0.716 722 K HN 0.178 nan 8.250 nan 0.000 0.444 723 I N 1.477 122.045 120.570 -0.003 0.000 2.315 723 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 723 I C 2.299 178.403 176.117 -0.022 0.000 1.117 723 I CA 1.089 62.383 61.300 -0.010 0.000 1.404 723 I CB -0.749 37.252 38.000 0.003 0.000 1.071 723 I HN 0.209 nan 8.210 nan 0.000 0.419 724 I N -0.126 120.430 120.570 -0.023 0.000 2.163 724 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 724 I C 2.618 178.715 176.117 -0.033 0.000 1.081 724 I CA 0.941 62.219 61.300 -0.035 0.000 1.353 724 I CB -0.383 37.556 38.000 -0.101 0.000 1.054 724 I HN -0.052 nan 8.210 nan 0.000 0.407 725 V N 0.599 120.439 119.914 -0.125 0.000 2.407 725 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 725 V C 2.502 178.406 176.094 -0.317 0.000 1.055 725 V CA 2.441 64.473 62.300 -0.445 0.000 1.049 725 V CB -0.616 30.720 31.823 -0.813 0.000 0.662 725 V HN 0.484 nan 8.190 nan 0.000 0.455 726 T N -0.132 114.324 114.554 -0.163 0.000 2.821 726 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 726 T C 1.961 176.657 174.700 -0.007 0.000 1.046 726 T CA 1.449 63.516 62.100 -0.055 0.000 1.139 726 T CB -0.283 68.565 68.868 -0.033 0.000 0.871 726 T HN 0.573 nan 8.240 nan 0.000 0.454 727 A N 0.378 123.200 122.820 0.004 0.000 1.929 727 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 727 A C 2.050 179.663 177.584 0.048 0.000 1.176 727 A CA 1.165 53.215 52.037 0.022 0.000 0.628 727 A CB -0.936 18.079 19.000 0.024 0.000 0.816 727 A HN 0.561 nan 8.150 nan 0.000 0.444 728 Y N 1.069 121.350 120.300 -0.031 0.000 2.165 728 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 728 Y C 2.064 177.986 175.900 0.037 0.000 1.155 728 Y CA 2.174 60.280 58.100 0.011 0.000 1.164 728 Y CB -0.326 38.141 38.460 0.012 0.000 0.978 728 Y HN 0.281 nan 8.280 nan 0.000 0.513 729 K N -0.261 120.093 120.400 -0.075 0.000 2.281 729 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 729 K C 1.102 177.600 176.600 -0.170 0.000 1.046 729 K CA 1.416 57.636 56.287 -0.112 0.000 0.938 729 K CB -0.148 32.394 32.500 0.069 0.000 0.737 729 K HN 0.341 nan 8.250 nan 0.000 0.458 730 D N 0.442 120.768 120.400 -0.123 0.000 2.349 730 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 730 D C 0.231 176.464 176.300 -0.112 0.000 1.029 730 D CA 0.386 54.331 54.000 -0.093 0.000 0.879 730 D CB 0.085 40.858 40.800 -0.044 0.000 0.906 730 D HN 0.112 nan 8.370 nan 0.000 0.528 731 L N 2.218 123.322 121.223 -0.200 0.000 2.416 731 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 731 L C -0.696 176.088 176.870 -0.142 0.000 1.161 731 L CA -1.212 53.551 54.840 -0.128 0.000 0.845 731 L CB 0.518 42.488 42.059 -0.147 0.000 1.119 731 L HN -0.137 nan 8.230 nan 0.000 0.464 732 P HA -0.241 nan 4.420 nan 0.000 0.216 732 P C 1.092 178.393 177.300 0.002 0.000 1.157 732 P CA 2.026 65.140 63.100 0.023 0.000 0.880 732 P CB -0.159 31.588 31.700 0.078 0.000 0.791 733 H N -1.289 117.762 119.070 -0.032 0.000 2.548 733 H HA 0.500 5.056 4.556 -0.000 0.000 0.268 733 H C 0.850 176.156 175.328 -0.036 0.000 0.975 733 H CA 0.065 56.109 56.048 -0.008 0.000 1.195 733 H CB -0.766 29.021 29.762 0.042 0.000 1.397 733 H HN 0.079 nan 8.280 nan 0.000 0.572 734 A N 1.488 123.724 122.820 -0.974 0.000 2.567 734 A HA 0.328 4.648 4.320 -0.000 0.000 0.240 734 A C -0.205 177.149 177.584 -0.383 0.000 1.053 734 A CA 0.024 51.550 52.037 -0.852 0.000 0.755 734 A CB 0.127 18.478 19.000 -1.082 0.000 0.978 734 A HN 0.300 nan 8.150 nan 0.000 0.507 735 V N 3.803 123.577 119.914 -0.232 0.000 2.638 735 V HA 0.188 4.308 4.120 -0.000 0.000 0.306 735 V C 1.191 177.162 176.094 -0.206 0.000 1.052 735 V CA -0.055 62.150 62.300 -0.159 0.000 0.885 735 V CB 1.805 33.562 31.823 -0.111 0.000 0.999 735 V HN 1.166 nan 8.190 nan 0.000 0.424 736 Q N 2.788 122.399 119.800 -0.315 0.000 2.291 736 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 736 Q C 1.427 176.892 176.000 -0.891 0.000 0.976 736 Q CA 2.141 57.447 55.803 -0.829 0.000 0.875 736 Q CB 0.033 28.418 28.738 -0.589 0.000 0.927 736 Q HN 0.856 nan 8.270 nan 0.000 0.450 737 E N 0.758 120.695 120.200 -0.437 0.000 2.204 737 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 737 E C 1.208 177.633 176.600 -0.292 0.000 0.990 737 E CA 1.545 57.757 56.400 -0.313 0.000 0.821 737 E CB 0.054 29.642 29.700 -0.185 0.000 0.750 737 E HN 0.490 nan 8.360 nan 0.000 0.477 738 T N 0.331 114.711 114.554 -0.291 0.000 2.833 738 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 738 T C 1.251 175.865 174.700 -0.144 0.000 1.054 738 T CA 1.571 63.536 62.100 -0.225 0.000 1.135 738 T CB -0.241 68.479 68.868 -0.246 0.000 0.869 738 T HN 0.402 nan 8.240 nan 0.000 0.466 739 F N -0.196 119.699 119.950 -0.092 0.000 2.717 739 F HA 0.544 5.071 4.527 0.000 0.000 0.297 739 F C 1.704 177.445 175.800 -0.099 0.000 1.113 739 F CA -0.478 57.448 58.000 -0.124 0.000 1.319 739 F CB -0.095 38.832 39.000 -0.121 0.000 1.097 739 F HN -0.119 nan 8.300 nan 0.000 0.595 740 K N 0.850 121.128 120.400 -0.202 0.000 2.314 740 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 740 K C 0.441 177.014 176.600 -0.044 0.000 1.045 740 K CA 0.278 56.515 56.287 -0.082 0.000 0.988 740 K CB 0.298 32.690 32.500 -0.180 0.000 0.783 740 K HN 0.140 nan 8.250 nan 0.000 0.484 741 R N 1.334 121.798 120.500 -0.059 0.000 2.467 741 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 741 R C -1.741 174.615 176.300 0.092 0.000 1.120 741 R CA -0.238 55.879 56.100 0.028 0.000 0.940 741 R CB 1.133 31.415 30.300 -0.031 0.000 1.161 741 R HN -0.198 nan 8.270 nan 0.000 0.506 742 V N 4.770 124.760 119.914 0.127 0.000 2.656 742 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 742 V C 0.096 176.150 176.094 -0.066 0.000 1.051 742 V CA -1.085 61.226 62.300 0.018 0.000 0.893 742 V CB 2.032 33.790 31.823 -0.107 0.000 0.999 742 V HN 0.666 nan 8.190 nan 0.000 0.426 743 L N 4.968 126.042 121.223 -0.248 0.000 2.477 743 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 743 L C 0.208 176.911 176.870 -0.277 0.000 1.157 743 L CA 0.342 54.799 54.840 -0.638 0.000 0.889 743 L CB 0.516 42.342 42.059 -0.389 0.000 1.158 743 L HN 0.604 nan 8.230 nan 0.000 0.473 744 I N 4.718 125.128 120.570 -0.266 0.000 4.169 744 I HA 0.057 4.227 4.170 -0.000 0.000 0.230 744 I C 1.662 177.760 176.117 -0.032 0.000 1.009 744 I CA 0.578 61.861 61.300 -0.027 0.000 1.554 744 I CB -0.851 37.139 38.000 -0.017 0.000 1.437 744 I HN 0.652 nan 8.210 nan 0.000 0.458 745 K N 0.583 120.945 120.400 -0.065 0.000 3.215 745 K HA -0.002 4.318 4.320 -0.000 0.000 0.171 745 K C 1.856 178.426 176.600 -0.049 0.000 1.127 745 K CA 0.271 56.536 56.287 -0.037 0.000 1.421 745 K CB 0.048 32.536 32.500 -0.019 0.000 1.962 745 K HN 0.242 nan 8.250 nan 0.000 0.478 746 E N 0.703 120.882 120.200 -0.034 0.000 2.060 746 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 746 E C 0.334 176.923 176.600 -0.018 0.000 0.974 746 E CA 1.323 57.714 56.400 -0.016 0.000 0.808 746 E CB 0.214 29.917 29.700 0.004 0.000 0.768 746 E HN 0.395 nan 8.360 nan 0.000 0.453 747 E N 0.217 120.409 120.200 -0.015 0.000 3.083 747 E HA 0.121 4.471 4.350 -0.000 0.000 0.168 747 E C -1.052 175.597 176.600 0.082 0.000 0.934 747 E CA -0.105 56.330 56.400 0.059 0.000 1.361 747 E CB 0.969 30.741 29.700 0.120 0.000 1.032 747 E HN 0.021 nan 8.360 nan 0.000 0.447 748 E N 0.371 120.528 120.200 -0.071 0.000 2.249 748 E HA 0.311 4.661 4.350 -0.000 0.000 0.280 748 E C -1.465 175.009 176.600 -0.211 0.000 1.016 748 E CA -0.247 56.141 56.400 -0.020 0.000 0.830 748 E CB 0.627 30.312 29.700 -0.024 0.000 1.081 748 E HN -0.011 nan 8.360 nan 0.000 0.395 749 Y N 2.342 122.651 120.300 0.014 0.000 2.499 749 Y HA 0.528 5.078 4.550 -0.000 0.000 0.347 749 Y C 0.027 175.932 175.900 0.008 0.000 0.987 749 Y CA -0.709 57.396 58.100 0.008 0.000 1.044 749 Y CB 2.163 40.619 38.460 -0.008 0.000 1.245 749 Y HN 0.545 nan 8.280 nan 0.000 0.461 750 D N -0.915 119.555 120.400 0.116 0.000 2.838 750 D HA 0.232 4.872 4.640 -0.000 0.000 0.334 750 D C -0.896 175.438 176.300 0.057 0.000 1.315 750 D CA -0.294 53.751 54.000 0.075 0.000 0.917 750 D CB 1.880 42.709 40.800 0.048 0.000 1.435 750 D HN 0.478 nan 8.370 nan 0.000 0.517 751 S N -0.277 115.439 115.700 0.027 0.000 2.608 751 S HA 0.150 4.620 4.470 -0.000 0.000 0.261 751 S C 1.631 176.223 174.600 -0.013 0.000 1.314 751 S CA -0.450 57.751 58.200 0.002 0.000 0.992 751 S CB 0.577 63.760 63.200 -0.028 0.000 0.935 751 S HN 0.542 nan 8.310 nan 0.000 0.564 752 I N 0.436 120.963 120.570 -0.072 0.000 2.493 752 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 752 I C 1.807 177.778 176.117 -0.242 0.000 1.160 752 I CA 1.155 62.393 61.300 -0.103 0.000 1.445 752 I CB -0.186 37.705 38.000 -0.181 0.000 1.086 752 I HN 0.707 nan 8.210 nan 0.000 0.433 753 I N -0.261 120.043 120.570 -0.442 0.000 2.315 753 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 753 I C 2.338 178.415 176.117 -0.067 0.000 1.117 753 I CA 0.960 62.011 61.300 -0.415 0.000 1.404 753 I CB -0.256 37.503 38.000 -0.401 0.000 1.071 753 I HN 0.069 nan 8.210 nan 0.000 0.419 754 V N 0.579 120.480 119.914 -0.022 0.000 2.358 754 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 754 V C 2.249 178.393 176.094 0.083 0.000 1.047 754 V CA 1.716 64.036 62.300 0.033 0.000 1.035 754 V CB -0.698 31.145 31.823 0.032 0.000 0.658 754 V HN 0.391 nan 8.190 nan 0.000 0.452 755 F N 0.342 120.287 119.950 -0.008 0.000 2.134 755 F HA -0.213 4.314 4.527 0.000 0.000 0.299 755 F C 2.265 178.132 175.800 0.112 0.000 1.097 755 F CA 1.720 59.739 58.000 0.031 0.000 1.264 755 F CB -0.591 38.421 39.000 0.021 0.000 1.001 755 F HN 0.255 nan 8.300 nan 0.000 0.479 756 Y N 1.652 121.866 120.300 -0.145 0.000 2.070 756 Y HA -0.258 4.292 4.550 -0.000 0.000 0.279 756 Y C 2.418 178.304 175.900 -0.023 0.000 1.134 756 Y CA 2.371 60.419 58.100 -0.086 0.000 1.113 756 Y CB -1.029 37.498 38.460 0.112 0.000 0.981 756 Y HN 0.033 nan 8.280 nan 0.000 0.487 757 N N -0.256 118.409 118.700 -0.057 0.000 2.104 757 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 757 N C 1.878 177.298 175.510 -0.150 0.000 1.024 757 N CA 1.822 54.804 53.050 -0.113 0.000 0.853 757 N CB -0.509 38.007 38.487 0.048 0.000 1.008 757 N HN 0.341 nan 8.380 nan 0.000 0.424 758 S N -0.688 114.943 115.700 -0.116 0.000 2.486 758 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 758 S C 1.842 176.361 174.600 -0.136 0.000 1.011 758 S CA 0.081 58.222 58.200 -0.099 0.000 0.921 758 S CB 0.654 63.829 63.200 -0.041 0.000 0.785 758 S HN 0.081 nan 8.310 nan 0.000 0.517 759 V N -0.493 119.278 119.914 -0.238 0.000 3.449 759 V HA 0.237 4.357 4.120 -0.000 0.000 0.208 759 V C 1.413 177.313 176.094 -0.323 0.000 1.269 759 V CA 0.020 62.171 62.300 -0.249 0.000 1.301 759 V CB -0.950 30.751 31.823 -0.203 0.000 1.306 759 V HN 0.394 nan 8.190 nan 0.000 0.531 760 F N 0.902 120.397 119.950 -0.758 0.000 2.025 760 F HA -0.253 4.273 4.527 -0.000 0.000 0.297 760 F C 2.501 178.085 175.800 -0.360 0.000 1.132 760 F CA 2.734 60.412 58.000 -0.538 0.000 1.191 760 F CB -0.168 38.483 39.000 -0.582 0.000 0.963 760 F HN 0.085 nan 8.300 nan 0.000 0.481 761 M N 0.199 119.599 119.600 -0.334 0.000 2.213 761 M HA -0.200 4.280 4.480 -0.000 0.000 0.263 761 M C 1.909 178.027 176.300 -0.303 0.000 1.062 761 M CA 1.538 56.590 55.300 -0.415 0.000 1.105 761 M CB -0.603 31.552 32.600 -0.742 0.000 1.385 761 M HN 0.315 nan 8.290 nan 0.000 0.417 762 Q N -0.049 119.592 119.800 -0.264 0.000 2.050 762 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 762 Q C 2.115 178.007 176.000 -0.181 0.000 0.980 762 Q CA 1.678 57.371 55.803 -0.183 0.000 0.840 762 Q CB -0.703 27.947 28.738 -0.146 0.000 0.898 762 Q HN 0.484 nan 8.270 nan 0.000 0.424 763 R N 0.265 120.631 120.500 -0.223 0.000 2.092 763 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 763 R C 1.653 177.818 176.300 -0.224 0.000 1.119 763 R CA 0.936 56.914 56.100 -0.203 0.000 0.970 763 R CB -0.083 30.093 30.300 -0.206 0.000 0.864 763 R HN 0.177 nan 8.270 nan 0.000 0.440 764 L N 0.257 121.273 121.223 -0.345 0.000 2.693 764 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 764 L C 1.809 178.572 176.870 -0.179 0.000 1.127 764 L CA -0.004 54.661 54.840 -0.292 0.000 0.914 764 L CB 0.052 41.792 42.059 -0.532 0.000 1.193 764 L HN 0.076 nan 8.230 nan 0.000 0.502 765 K N 0.627 120.932 120.400 -0.158 0.000 2.052 765 K HA -0.299 4.021 4.320 -0.000 0.000 0.215 765 K C 2.109 178.670 176.600 -0.066 0.000 1.053 765 K CA 2.495 58.728 56.287 -0.091 0.000 0.934 765 K CB -0.198 32.251 32.500 -0.086 0.000 0.717 765 K HN 0.470 nan 8.250 nan 0.000 0.450 766 T N -0.780 113.727 114.554 -0.078 0.000 2.788 766 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 766 T C 1.839 176.475 174.700 -0.105 0.000 1.044 766 T CA 1.509 63.559 62.100 -0.082 0.000 1.139 766 T CB -0.472 68.348 68.868 -0.080 0.000 0.867 766 T HN 0.284 nan 8.240 nan 0.000 0.454 767 N N 1.244 119.880 118.700 -0.107 0.000 2.142 767 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 767 N C 2.014 177.495 175.510 -0.048 0.000 1.023 767 N CA 1.393 54.360 53.050 -0.140 0.000 0.852 767 N CB -0.246 38.141 38.487 -0.167 0.000 0.998 767 N HN 0.516 nan 8.380 nan 0.000 0.424 768 I N 0.669 121.263 120.570 0.040 0.000 2.252 768 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 768 I C 1.930 178.128 176.117 0.134 0.000 1.102 768 I CA 0.490 61.899 61.300 0.182 0.000 1.385 768 I CB -0.144 37.939 38.000 0.137 0.000 1.064 768 I HN 0.122 nan 8.210 nan 0.000 0.414 769 L N 1.039 122.268 121.223 0.010 0.000 2.191 769 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 769 L C 2.645 179.453 176.870 -0.103 0.000 1.103 769 L CA 1.699 56.524 54.840 -0.024 0.000 0.769 769 L CB -1.225 40.810 42.059 -0.040 0.000 0.908 769 L HN 0.469 nan 8.230 nan 0.000 0.438 770 Q N -1.931 117.729 119.800 -0.234 0.000 2.368 770 Q HA -0.242 4.098 4.340 -0.000 0.000 0.210 770 Q C 1.258 176.968 176.000 -0.483 0.000 0.982 770 Q CA 1.582 57.157 55.803 -0.381 0.000 0.884 770 Q CB -0.485 27.966 28.738 -0.478 0.000 0.933 770 Q HN 0.443 nan 8.270 nan 0.000 0.460 771 Y N 0.049 120.326 120.300 -0.038 0.000 2.529 771 Y HA 0.298 4.848 4.550 -0.000 0.000 0.290 771 Y C 2.183 178.067 175.900 -0.028 0.000 1.177 771 Y CA 0.259 58.341 58.100 -0.030 0.000 1.305 771 Y CB -0.023 38.425 38.460 -0.021 0.000 1.047 771 Y HN 0.304 nan 8.280 nan 0.000 0.522 772 A N -0.880 121.953 122.820 0.022 0.000 2.067 772 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 772 A C 1.583 179.165 177.584 -0.005 0.000 1.156 772 A CA 0.516 52.560 52.037 0.012 0.000 0.683 772 A CB -0.380 18.616 19.000 -0.007 0.000 0.808 772 A HN 0.230 nan 8.150 nan 0.000 0.455 773 S N -0.236 115.447 115.700 -0.028 0.000 2.592 773 S HA 0.254 4.724 4.470 -0.000 0.000 0.271 773 S C 1.361 175.956 174.600 -0.008 0.000 1.326 773 S CA 0.332 58.514 58.200 -0.031 0.000 1.024 773 S CB 0.726 63.890 63.200 -0.060 0.000 0.921 773 S HN 0.566 nan 8.310 nan 0.000 0.527 774 T N 1.260 115.809 114.554 -0.009 0.000 3.129 774 T HA 0.125 4.475 4.350 -0.000 0.000 0.251 774 T C 0.847 175.546 174.700 -0.001 0.000 1.117 774 T CA -0.269 61.831 62.100 0.001 0.000 1.034 774 T CB -0.341 68.526 68.868 -0.001 0.000 0.968 774 T HN 0.761 nan 8.240 nan 0.000 0.526 775 R N 1.386 121.879 120.500 -0.012 0.000 2.707 775 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 775 R C -2.889 173.408 176.300 -0.005 0.000 1.083 775 R CA -1.556 54.536 56.100 -0.014 0.000 1.182 775 R CB -0.889 29.393 30.300 -0.029 0.000 1.084 775 R HN -0.018 nan 8.270 nan 0.000 0.528 776 P HA 0.117 nan 4.420 nan 0.000 0.267 776 P C -2.214 175.088 177.300 0.003 0.000 1.209 776 P CA -0.750 62.351 63.100 0.001 0.000 0.763 776 P CB 0.324 32.021 31.700 -0.005 0.000 0.816 777 P HA 0.097 nan 4.420 nan 0.000 0.279 777 P C -0.690 176.620 177.300 0.016 0.000 1.239 777 P CA -0.249 62.885 63.100 0.056 0.000 0.789 777 P CB 0.538 32.345 31.700 0.177 0.000 0.933 778 T N 2.214 116.775 114.554 0.012 0.000 2.992 778 T HA 0.390 4.740 4.350 -0.000 0.000 0.299 778 T C 0.610 175.315 174.700 0.008 0.000 1.027 778 T CA -0.575 61.521 62.100 -0.006 0.000 1.001 778 T CB -0.501 68.356 68.868 -0.018 0.000 1.005 778 T HN 0.197 nan 8.240 nan 0.000 0.599 779 L N 1.858 123.056 121.223 -0.042 0.000 2.399 779 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 779 L C 0.876 177.771 176.870 0.042 0.000 1.114 779 L CA -0.876 53.926 54.840 -0.064 0.000 0.804 779 L CB 0.868 42.684 42.059 -0.404 0.000 1.146 779 L HN 0.479 nan 8.230 nan 0.000 0.451 780 S N 1.700 117.476 115.700 0.126 0.000 2.545 780 S HA 0.259 4.729 4.470 -0.000 0.000 0.275 780 S C -2.238 172.592 174.600 0.382 0.000 1.299 780 S CA -0.949 57.337 58.200 0.144 0.000 1.048 780 S CB 0.933 64.091 63.200 -0.071 0.000 0.938 780 S HN 0.350 nan 8.310 nan 0.000 0.496 781 P HA 0.114 nan 4.420 nan 0.000 0.265 781 P C -0.451 176.926 177.300 0.128 0.000 1.193 781 P CA -0.011 63.196 63.100 0.177 0.000 0.765 781 P CB 0.188 31.925 31.700 0.061 0.000 0.823 782 I N 5.874 126.344 120.570 -0.167 0.000 2.598 782 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 782 I C -1.357 174.433 176.117 -0.546 0.000 1.140 782 I CA -1.576 59.322 61.300 -0.670 0.000 1.420 782 I CB 0.146 37.636 38.000 -0.850 0.000 1.387 782 I HN 0.244 nan 8.210 nan 0.000 0.553 783 P HA -0.017 nan 4.420 nan 0.000 0.267 783 P C -0.708 176.485 177.300 -0.177 0.000 1.205 783 P CA -0.156 62.748 63.100 -0.327 0.000 0.765 783 P CB 0.265 31.835 31.700 -0.216 0.000 0.828 784 H N 4.568 123.554 119.070 -0.141 0.000 3.125 784 H HA 0.159 4.715 4.556 -0.000 0.000 0.310 784 H C 1.024 176.303 175.328 -0.083 0.000 0.980 784 H CA -0.750 55.237 56.048 -0.101 0.000 1.422 784 H CB -0.814 28.920 29.762 -0.046 0.000 1.432 784 H HN 0.662 nan 8.280 nan 0.000 0.577 785 I N 0.000 120.574 120.570 0.007 0.000 2.984 785 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 785 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 785 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 785 I HN 0.000 nan 8.210 nan 0.000 0.494