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 2z2m_1_C DATA FIRST_RESID 626 DATA SEQUENCE ALEQVSQQSP YPMPSVKDIS PGDLAEELRR NLVQPIVVGT GTKIKNSSAE DATA SEQUENCE EGKNLAPNQQ VLILSDKAEE VPDMYGWTKE TAETLAKWLN IELEFQGSGS DATA SEQUENCE TVQKQDVRAN TAIKDIKKIT LTLGD 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 626 A HA 0.000 nan 4.320 nan 0.000 0.244 626 A C 0.000 177.583 177.584 -0.002 0.000 1.274 626 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 626 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 627 L N -1.037 120.185 121.223 -0.002 0.000 4.429 627 L HA -0.273 4.064 4.340 -0.005 0.000 0.422 627 L C 1.264 178.133 176.870 -0.001 0.000 1.149 627 L CA 1.054 55.893 54.840 -0.002 0.000 0.972 627 L CB -1.771 40.286 42.059 -0.003 0.000 2.059 627 L HN 0.954 nan 8.230 nan 0.000 0.870 628 E N 0.282 120.482 120.200 -0.001 0.000 2.106 628 E HA -0.179 4.168 4.350 -0.005 0.000 0.192 628 E C 2.011 178.611 176.600 -0.000 0.000 0.984 628 E CA 1.467 57.867 56.400 -0.001 0.000 0.806 628 E CB -0.026 29.674 29.700 -0.000 0.000 0.750 628 E HN 0.544 nan 8.360 nan 0.000 0.458 629 Q N 0.017 119.816 119.800 -0.000 0.000 2.291 629 Q HA -0.019 4.318 4.340 -0.005 0.000 0.205 629 Q C 0.273 176.273 176.000 0.000 0.000 0.970 629 Q CA 0.513 56.316 55.803 -0.000 0.000 0.876 629 Q CB -0.157 28.581 28.738 0.000 0.000 0.935 629 Q HN 0.167 nan 8.270 nan 0.000 0.455 630 V N 2.576 122.490 119.914 -0.000 0.000 2.389 630 V HA 0.078 4.195 4.120 -0.005 0.000 0.264 630 V C 1.205 177.299 176.094 0.000 0.000 1.049 630 V CA 0.394 62.694 62.300 0.000 0.000 0.932 630 V CB 1.080 32.903 31.823 0.000 0.000 1.011 630 V HN 0.269 nan 8.190 nan 0.000 0.475 631 S N 2.728 118.429 115.700 0.001 0.000 2.514 631 S HA 0.183 4.650 4.470 -0.005 0.000 0.223 631 S C 0.638 175.239 174.600 0.002 0.000 1.046 631 S CA -0.276 57.924 58.200 0.001 0.000 0.914 631 S CB 0.172 63.373 63.200 0.001 0.000 0.807 631 S HN 0.662 nan 8.310 nan 0.000 0.497 632 Q N 1.423 121.225 119.800 0.003 0.000 2.299 632 Q HA 0.325 4.662 4.340 -0.005 0.000 0.246 632 Q C -0.735 175.269 176.000 0.006 0.000 0.935 632 Q CA 0.109 55.914 55.803 0.005 0.000 0.887 632 Q CB 0.908 29.650 28.738 0.005 0.000 1.223 632 Q HN 0.503 nan 8.270 nan 0.000 0.439 633 Q N 1.151 120.957 119.800 0.009 0.000 2.340 633 Q HA 0.253 4.590 4.340 -0.005 0.000 0.259 633 Q C -0.711 175.301 176.000 0.020 0.000 0.964 633 Q CA -0.355 55.456 55.803 0.012 0.000 0.900 633 Q CB 1.441 30.187 28.738 0.013 0.000 1.228 633 Q HN 0.531 nan 8.270 nan 0.000 0.449 634 S N 4.817 120.530 115.700 0.022 0.000 2.563 634 S HA 0.066 4.532 4.470 -0.005 0.000 0.294 634 S C -1.809 172.825 174.600 0.057 0.000 1.279 634 S CA -0.850 57.370 58.200 0.033 0.000 1.069 634 S CB -0.240 62.977 63.200 0.029 0.000 0.828 634 S HN 0.450 nan 8.310 nan 0.000 0.497 635 P HA 0.157 nan 4.420 nan 0.000 0.271 635 P C -1.112 176.277 177.300 0.149 0.000 1.218 635 P CA -0.184 62.961 63.100 0.076 0.000 0.780 635 P CB 0.262 31.987 31.700 0.042 0.000 0.901 636 Y N 3.966 124.264 120.300 -0.003 0.000 2.315 636 Y HA 0.371 4.917 4.550 -0.006 0.000 0.324 636 Y C -2.795 173.104 175.900 -0.002 0.000 1.062 636 Y CA -2.812 55.286 58.100 -0.002 0.000 1.159 636 Y CB 1.868 40.326 38.460 -0.002 0.000 1.145 636 Y HN 0.242 nan 8.280 nan 0.000 0.442 637 P HA 0.149 nan 4.420 nan 0.000 0.279 637 P C -0.446 176.449 177.300 -0.675 0.000 1.239 637 P CA -0.417 62.425 63.100 -0.429 0.000 0.789 637 P CB 1.149 32.697 31.700 -0.254 0.000 0.933 638 M N 5.720 125.098 119.600 -0.370 0.000 2.307 638 M HA 0.241 4.718 4.480 -0.005 0.000 0.346 638 M C -2.400 173.781 176.300 -0.198 0.000 1.552 638 M CA -1.731 53.412 55.300 -0.261 0.000 1.116 638 M CB -0.520 32.013 32.600 -0.113 0.000 1.889 638 M HN 0.151 nan 8.290 nan 0.000 0.460 639 P HA 0.056 nan 4.420 nan 0.000 0.271 639 P C -0.888 176.384 177.300 -0.048 0.000 1.233 639 P CA -0.298 62.753 63.100 -0.081 0.000 0.789 639 P CB 0.470 32.159 31.700 -0.017 0.000 0.951 640 S N 0.118 115.798 115.700 -0.034 0.000 2.568 640 S HA 0.083 4.549 4.470 -0.005 0.000 0.282 640 S C 0.943 175.533 174.600 -0.017 0.000 1.338 640 S CA -0.434 57.751 58.200 -0.025 0.000 1.045 640 S CB -0.275 62.912 63.200 -0.021 0.000 0.873 640 S HN 0.304 nan 8.310 nan 0.000 0.516 641 V N 1.653 121.555 119.914 -0.020 0.000 3.376 641 V HA 0.464 4.581 4.120 -0.005 0.000 0.313 641 V C 0.413 176.494 176.094 -0.022 0.000 1.393 641 V CA -0.250 62.038 62.300 -0.019 0.000 1.125 641 V CB -0.880 30.928 31.823 -0.026 0.000 1.037 641 V HN 0.627 nan 8.190 nan 0.000 0.440 642 K N 1.240 121.628 120.400 -0.020 0.000 2.174 642 K HA 0.318 4.634 4.320 -0.005 0.000 0.275 642 K C 0.198 176.790 176.600 -0.013 0.000 1.015 642 K CA 0.043 56.319 56.287 -0.018 0.000 0.933 642 K CB 0.754 33.243 32.500 -0.018 0.000 1.025 642 K HN 0.234 nan 8.250 nan 0.000 0.463 643 D N 0.553 120.945 120.400 -0.012 0.000 3.077 643 D HA -0.233 4.404 4.640 -0.005 0.000 0.217 643 D C -0.490 175.808 176.300 -0.004 0.000 1.162 643 D CA 1.121 55.116 54.000 -0.008 0.000 0.943 643 D CB -1.022 39.774 40.800 -0.006 0.000 1.122 643 D HN 0.455 nan 8.370 nan 0.000 0.413 644 I N 0.644 121.211 120.570 -0.004 0.000 2.498 644 I HA 0.235 4.402 4.170 -0.005 0.000 0.290 644 I C 0.371 176.488 176.117 0.001 0.000 1.032 644 I CA -0.543 60.757 61.300 0.001 0.000 1.073 644 I CB 1.386 39.389 38.000 0.006 0.000 1.251 644 I HN 0.010 nan 8.210 nan 0.000 0.426 645 S N 6.443 122.146 115.700 0.004 0.000 2.584 645 S HA 0.314 4.781 4.470 -0.005 0.000 0.270 645 S C -1.990 172.616 174.600 0.010 0.000 1.346 645 S CA -0.757 57.446 58.200 0.006 0.000 1.018 645 S CB 0.844 64.048 63.200 0.008 0.000 0.899 645 S HN 0.500 nan 8.310 nan 0.000 0.542 646 P HA 0.015 nan 4.420 nan 0.000 0.216 646 P C 1.698 179.013 177.300 0.025 0.000 1.150 646 P CA 1.574 64.686 63.100 0.019 0.000 0.837 646 P CB -0.452 31.262 31.700 0.024 0.000 0.786 647 G N 0.050 108.864 108.800 0.023 0.000 2.433 647 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.216 647 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 647 G C 1.256 176.169 174.900 0.022 0.000 1.186 647 G CA 0.889 46.003 45.100 0.024 0.000 0.779 647 G HN 0.168 nan 8.290 nan 0.000 0.543 648 D N 0.033 120.445 120.400 0.019 0.000 2.178 648 D HA -0.076 4.561 4.640 -0.005 0.000 0.201 648 D C 2.374 178.688 176.300 0.025 0.000 0.980 648 D CA 0.481 54.492 54.000 0.019 0.000 0.842 648 D CB -0.131 40.678 40.800 0.016 0.000 0.948 648 D HN 0.253 nan 8.370 nan 0.000 0.472 649 L N 0.904 122.143 121.223 0.026 0.000 2.044 649 L HA -0.015 4.322 4.340 -0.005 0.000 0.205 649 L C 2.189 179.084 176.870 0.041 0.000 1.075 649 L CA 1.578 56.439 54.840 0.035 0.000 0.747 649 L CB -0.636 41.441 42.059 0.030 0.000 0.903 649 L HN -0.045 nan 8.230 nan 0.000 0.435 650 A N -1.002 121.838 122.820 0.035 0.000 1.978 650 A HA -0.275 4.041 4.320 -0.005 0.000 0.220 650 A C 2.304 179.904 177.584 0.027 0.000 1.170 650 A CA 1.917 53.973 52.037 0.033 0.000 0.636 650 A CB -0.693 18.326 19.000 0.032 0.000 0.810 650 A HN 0.618 nan 8.150 nan 0.000 0.448 651 E N -0.720 119.495 120.200 0.024 0.000 2.047 651 E HA -0.237 4.110 4.350 -0.005 0.000 0.191 651 E C 2.018 178.627 176.600 0.016 0.000 0.987 651 E CA 1.330 57.741 56.400 0.017 0.000 0.799 651 E CB -0.076 29.634 29.700 0.016 0.000 0.752 651 E HN 0.576 nan 8.360 nan 0.000 0.449 652 E N 0.631 120.848 120.200 0.029 0.000 2.106 652 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 652 E C 2.063 178.686 176.600 0.038 0.000 0.984 652 E CA 0.940 57.364 56.400 0.040 0.000 0.806 652 E CB -0.233 29.506 29.700 0.066 0.000 0.750 652 E HN 0.296 nan 8.360 nan 0.000 0.458 653 L N -0.065 121.191 121.223 0.056 0.000 2.046 653 L HA -0.136 4.201 4.340 -0.005 0.000 0.208 653 L C 2.655 179.498 176.870 -0.045 0.000 1.077 653 L CA 1.401 56.271 54.840 0.050 0.000 0.747 653 L CB -0.380 41.729 42.059 0.083 0.000 0.896 653 L HN 0.099 nan 8.230 nan 0.000 0.432 654 R N -0.243 120.241 120.500 -0.027 0.000 2.148 654 R HA -0.100 4.237 4.340 -0.005 0.000 0.227 654 R C 2.367 178.626 176.300 -0.069 0.000 1.103 654 R CA 0.810 56.885 56.100 -0.041 0.000 0.983 654 R CB -0.204 30.086 30.300 -0.016 0.000 0.874 654 R HN 0.366 nan 8.270 nan 0.000 0.451 655 R N 0.351 120.809 120.500 -0.070 0.000 2.120 655 R HA -0.042 4.295 4.340 -0.005 0.000 0.234 655 R C 1.063 177.274 176.300 -0.148 0.000 1.123 655 R CA 0.952 57.003 56.100 -0.081 0.000 0.975 655 R CB -0.079 30.189 30.300 -0.054 0.000 0.866 655 R HN 0.279 nan 8.270 nan 0.000 0.446 656 N N 0.613 119.157 118.700 -0.260 0.000 2.251 656 N HA 0.109 4.846 4.740 -0.005 0.000 0.217 656 N C -0.054 175.242 175.510 -0.357 0.000 1.124 656 N CA 0.128 52.903 53.050 -0.459 0.000 0.843 656 N CB 0.757 38.567 38.487 -1.128 0.000 1.024 656 N HN 0.114 nan 8.380 nan 0.000 0.501 657 L N -0.482 120.625 121.223 -0.194 0.000 4.089 657 L HA -0.190 4.147 4.340 -0.005 0.000 0.408 657 L C -0.504 176.316 176.870 -0.084 0.000 1.184 657 L CA 0.051 54.823 54.840 -0.113 0.000 0.947 657 L CB -1.966 40.038 42.059 -0.093 0.000 2.066 657 L HN -0.098 nan 8.230 nan 0.000 0.851 658 V N 0.380 120.244 119.914 -0.083 0.000 2.567 658 V HA 0.215 4.332 4.120 -0.005 0.000 0.289 658 V C 0.768 176.857 176.094 -0.008 0.000 1.049 658 V CA -0.098 62.193 62.300 -0.015 0.000 0.969 658 V CB 1.742 33.596 31.823 0.052 0.000 0.995 658 V HN 0.184 nan 8.190 nan 0.000 0.471 659 Q N 5.896 125.693 119.800 -0.004 0.000 2.465 659 Q HA 0.309 4.645 4.340 -0.005 0.000 0.237 659 Q C -2.466 173.524 176.000 -0.016 0.000 1.051 659 Q CA -1.662 54.137 55.803 -0.007 0.000 0.874 659 Q CB 1.366 30.100 28.738 -0.007 0.000 1.207 659 Q HN 0.502 nan 8.270 nan 0.000 0.508 660 P HA 0.238 nan 4.420 nan 0.000 0.284 660 P C -0.609 176.680 177.300 -0.017 0.000 1.253 660 P CA -0.187 62.909 63.100 -0.006 0.000 0.800 660 P CB 1.219 32.930 31.700 0.019 0.000 0.961 661 I N 2.746 123.284 120.570 -0.053 0.000 2.420 661 I HA 0.234 4.401 4.170 -0.005 0.000 0.282 661 I C -0.125 175.999 176.117 0.011 0.000 1.019 661 I CA -1.092 60.174 61.300 -0.056 0.000 1.130 661 I CB 1.857 39.683 38.000 -0.289 0.000 1.262 661 I HN -0.045 nan 8.210 nan 0.000 0.454 662 V N 7.159 127.115 119.914 0.070 0.000 2.432 662 V HA 0.253 4.370 4.120 -0.005 0.000 0.275 662 V C 0.212 176.388 176.094 0.137 0.000 1.043 662 V CA -0.502 61.852 62.300 0.089 0.000 0.925 662 V CB 1.806 33.672 31.823 0.071 0.000 0.985 662 V HN 0.391 nan 8.190 nan 0.000 0.466 663 V N 5.289 125.293 119.914 0.150 0.000 2.334 663 V HA 0.894 5.010 4.120 -0.005 0.000 0.281 663 V C 0.610 176.781 176.094 0.128 0.000 1.016 663 V CA 0.577 62.988 62.300 0.186 0.000 0.832 663 V CB 0.398 32.373 31.823 0.253 0.000 0.999 663 V HN 1.307 nan 8.190 nan 0.000 0.439 664 G N 4.249 113.114 108.800 0.108 0.000 2.498 664 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.651 664 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.651 664 G C 0.239 175.173 174.900 0.057 0.000 1.284 664 G CA -0.035 45.110 45.100 0.075 0.000 0.950 664 G HN 1.152 nan 8.290 nan 0.000 0.511 665 T N -1.672 112.907 114.554 0.042 0.000 3.092 665 T HA 0.571 4.918 4.350 -0.005 0.000 0.258 665 T C 1.342 176.056 174.700 0.024 0.000 1.031 665 T CA 1.206 63.326 62.100 0.032 0.000 0.925 665 T CB 0.395 69.279 68.868 0.027 0.000 1.036 665 T HN 1.975 nan 8.240 nan 0.000 0.544 666 G N 0.500 109.314 108.800 0.023 0.000 2.554 666 G HA2 0.321 4.278 3.960 -0.005 0.000 0.238 666 G HA3 0.321 4.278 3.960 -0.005 0.000 0.238 666 G C 0.823 175.729 174.900 0.010 0.000 1.259 666 G CA 0.182 45.290 45.100 0.013 0.000 0.843 666 G HN 0.250 nan 8.290 nan 0.000 0.582 667 T N -0.160 114.396 114.554 0.004 0.000 3.054 667 T HA 0.152 4.499 4.350 -0.005 0.000 0.259 667 T C 1.009 175.708 174.700 -0.002 0.000 1.092 667 T CA 0.870 62.972 62.100 0.003 0.000 1.121 667 T CB -0.231 68.639 68.868 0.002 0.000 0.912 667 T HN 0.472 nan 8.240 nan 0.000 0.489 668 K N 0.379 120.775 120.400 -0.008 0.000 2.295 668 K HA 0.594 4.910 4.320 -0.005 0.000 0.239 668 K C -1.063 175.522 176.600 -0.024 0.000 0.991 668 K CA -0.915 55.362 56.287 -0.016 0.000 0.845 668 K CB 2.047 34.535 32.500 -0.021 0.000 1.197 668 K HN 0.089 nan 8.250 nan 0.000 0.441 669 I N 2.061 122.610 120.570 -0.034 0.000 2.321 669 I HA 0.122 4.289 4.170 -0.005 0.000 0.291 669 I C 1.223 177.288 176.117 -0.088 0.000 0.998 669 I CA -0.120 61.149 61.300 -0.052 0.000 1.227 669 I CB 1.308 39.283 38.000 -0.042 0.000 1.368 669 I HN 0.652 nan 8.210 nan 0.000 0.466 670 K N 4.805 125.129 120.400 -0.127 0.000 2.166 670 K HA 0.141 4.457 4.320 -0.005 0.000 0.201 670 K C 0.351 176.781 176.600 -0.283 0.000 1.052 670 K CA 0.743 56.921 56.287 -0.181 0.000 0.969 670 K CB 0.388 32.778 32.500 -0.184 0.000 0.761 670 K HN 0.714 nan 8.250 nan 0.000 0.459 671 N N -0.892 117.582 118.700 -0.377 0.000 3.043 671 N HA 0.070 4.806 4.740 -0.005 0.000 0.243 671 N C -2.089 173.188 175.510 -0.388 0.000 1.347 671 N CA -0.572 52.150 53.050 -0.547 0.000 0.896 671 N CB 1.827 39.590 38.487 -1.207 0.000 1.501 671 N HN 0.100 nan 8.380 nan 0.000 0.504 672 S N -0.476 115.154 115.700 -0.117 0.000 2.564 672 S HA 0.322 4.789 4.470 -0.005 0.000 0.274 672 S C 0.584 175.436 174.600 0.418 0.000 1.124 672 S CA -0.325 57.990 58.200 0.193 0.000 0.869 672 S CB 1.465 64.715 63.200 0.083 0.000 1.105 672 S HN 0.617 nan 8.310 nan 0.000 0.472 673 S N 0.440 116.369 115.700 0.383 0.000 2.515 673 S HA 0.372 4.838 4.470 -0.005 0.000 0.231 673 S C 0.690 175.354 174.600 0.106 0.000 0.987 673 S CA 0.189 58.507 58.200 0.197 0.000 0.936 673 S CB -0.490 62.702 63.200 -0.013 0.000 0.766 673 S HN 1.451 nan 8.310 nan 0.000 0.528 674 A N 0.956 123.832 122.820 0.093 0.000 2.393 674 A HA 0.623 4.940 4.320 -0.005 0.000 0.306 674 A C -0.456 177.150 177.584 0.038 0.000 1.050 674 A CA -0.861 51.204 52.037 0.046 0.000 0.724 674 A CB 1.110 20.122 19.000 0.020 0.000 1.248 674 A HN 0.389 nan 8.150 nan 0.000 0.424 675 E N 1.344 121.558 120.200 0.023 0.000 2.343 675 E HA 0.138 4.485 4.350 -0.005 0.000 0.269 675 E C -0.209 176.382 176.600 -0.016 0.000 1.047 675 E CA -0.468 55.937 56.400 0.008 0.000 0.874 675 E CB 1.136 30.842 29.700 0.009 0.000 1.033 675 E HN 0.747 nan 8.360 nan 0.000 0.409 676 E N 0.920 121.106 120.200 -0.024 0.000 2.694 676 E HA -0.120 4.226 4.350 -0.005 0.000 0.250 676 E C 0.651 177.222 176.600 -0.049 0.000 0.963 676 E CA 1.015 57.390 56.400 -0.042 0.000 0.949 676 E CB -0.090 29.588 29.700 -0.036 0.000 0.911 676 E HN 0.766 nan 8.360 nan 0.000 0.500 677 G N 4.529 113.284 108.800 -0.075 0.000 2.424 677 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.207 677 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.207 677 G C 0.292 175.146 174.900 -0.077 0.000 1.061 677 G CA 0.058 45.113 45.100 -0.074 0.000 0.657 677 G HN 0.637 nan 8.290 nan 0.000 0.508 678 K N 1.531 121.896 120.400 -0.058 0.000 2.530 678 K HA 0.119 4.436 4.320 -0.005 0.000 0.280 678 K C 0.373 176.937 176.600 -0.061 0.000 1.004 678 K CA 0.385 56.645 56.287 -0.044 0.000 1.071 678 K CB 0.038 32.523 32.500 -0.025 0.000 0.876 678 K HN 0.397 nan 8.250 nan 0.000 0.487 679 N N 4.031 122.706 118.700 -0.040 0.000 2.497 679 N HA 0.088 4.824 4.740 -0.005 0.000 0.268 679 N C -1.131 174.382 175.510 0.004 0.000 1.171 679 N CA -0.161 52.872 53.050 -0.029 0.000 0.948 679 N CB 0.401 38.885 38.487 -0.006 0.000 1.069 679 N HN 0.403 nan 8.380 nan 0.000 0.460 680 L N 2.833 124.081 121.223 0.043 0.000 2.265 680 L HA 0.541 4.877 4.340 -0.005 0.000 0.289 680 L C 0.556 177.501 176.870 0.124 0.000 1.033 680 L CA -1.063 53.839 54.840 0.104 0.000 0.814 680 L CB 1.198 43.375 42.059 0.196 0.000 1.203 680 L HN 0.589 nan 8.230 nan 0.000 0.423 681 A N 5.541 128.401 122.820 0.066 0.000 2.425 681 A HA 0.495 4.812 4.320 -0.005 0.000 0.242 681 A C -2.277 175.332 177.584 0.041 0.000 1.077 681 A CA -1.106 50.959 52.037 0.047 0.000 0.781 681 A CB -0.351 18.662 19.000 0.022 0.000 1.020 681 A HN 0.458 nan 8.150 nan 0.000 0.494 682 P HA 0.059 nan 4.420 nan 0.000 0.264 682 P C -0.120 177.180 177.300 -0.001 0.000 1.193 682 P CA 0.497 63.598 63.100 0.001 0.000 0.763 682 P CB 0.192 31.888 31.700 -0.005 0.000 0.810 683 N N -0.739 117.956 118.700 -0.007 0.000 2.828 683 N HA -0.208 4.528 4.740 -0.005 0.000 0.248 683 N C 0.167 175.674 175.510 -0.005 0.000 1.044 683 N CA 0.814 53.861 53.050 -0.006 0.000 0.851 683 N CB -1.373 37.111 38.487 -0.004 0.000 1.136 683 N HN 0.629 nan 8.380 nan 0.000 0.572 684 Q N 0.931 120.731 119.800 0.000 0.000 2.364 684 Q HA 0.087 4.424 4.340 -0.005 0.000 0.267 684 Q C -0.204 175.783 176.000 -0.021 0.000 0.999 684 Q CA 0.281 56.079 55.803 -0.007 0.000 0.886 684 Q CB 0.529 29.271 28.738 0.007 0.000 1.243 684 Q HN 0.185 nan 8.270 nan 0.000 0.415 685 Q N 2.272 122.042 119.800 -0.051 0.000 2.307 685 Q HA 0.263 4.600 4.340 -0.005 0.000 0.259 685 Q C -1.167 174.774 176.000 -0.099 0.000 0.998 685 Q CA -0.324 55.423 55.803 -0.094 0.000 0.923 685 Q CB 1.223 29.871 28.738 -0.150 0.000 1.196 685 Q HN 0.377 nan 8.270 nan 0.000 0.416 686 V N 4.525 124.393 119.914 -0.076 0.000 2.357 686 V HA 0.214 4.331 4.120 -0.005 0.000 0.284 686 V C -0.453 175.602 176.094 -0.065 0.000 1.018 686 V CA -0.797 61.475 62.300 -0.046 0.000 0.841 686 V CB 1.277 33.106 31.823 0.010 0.000 0.991 686 V HN 0.586 nan 8.190 nan 0.000 0.437 687 L N 6.964 128.146 121.223 -0.070 0.000 2.281 687 L HA 0.533 4.869 4.340 -0.005 0.000 0.285 687 L C -0.347 176.619 176.870 0.159 0.000 1.074 687 L CA 0.461 55.272 54.840 -0.049 0.000 0.817 687 L CB 0.659 42.612 42.059 -0.177 0.000 1.168 687 L HN 0.525 nan 8.230 nan 0.000 0.434 688 I N 6.252 126.894 120.570 0.121 0.000 2.354 688 I HA 0.244 4.411 4.170 -0.005 0.000 0.286 688 I C -0.782 175.413 176.117 0.129 0.000 1.007 688 I CA -0.660 60.709 61.300 0.116 0.000 1.167 688 I CB 1.509 39.544 38.000 0.058 0.000 1.320 688 I HN 0.420 nan 8.210 nan 0.000 0.458 689 L N 7.708 128.985 121.223 0.089 0.000 2.265 689 L HA 0.433 4.770 4.340 -0.005 0.000 0.288 689 L C 0.626 177.476 176.870 -0.033 0.000 1.058 689 L CA 0.344 55.211 54.840 0.044 0.000 0.809 689 L CB 0.995 42.999 42.059 -0.092 0.000 1.179 689 L HN 0.705 nan 8.230 nan 0.000 0.429 690 S N 2.217 117.925 115.700 0.013 0.000 2.645 690 S HA 0.214 4.681 4.470 -0.005 0.000 0.266 690 S C 0.654 175.243 174.600 -0.019 0.000 1.258 690 S CA -0.038 58.160 58.200 -0.004 0.000 0.990 690 S CB 0.810 64.022 63.200 0.020 0.000 0.967 690 S HN 0.744 nan 8.310 nan 0.000 0.556 691 D N -0.852 119.535 120.400 -0.022 0.000 2.336 691 D HA 0.034 4.671 4.640 -0.005 0.000 0.229 691 D C 0.149 176.444 176.300 -0.009 0.000 1.061 691 D CA 0.271 54.255 54.000 -0.026 0.000 0.875 691 D CB -0.208 40.575 40.800 -0.029 0.000 0.904 691 D HN 0.584 nan 8.370 nan 0.000 0.525 692 K N 0.406 120.809 120.400 0.005 0.000 2.803 692 K HA 0.516 4.832 4.320 -0.005 0.000 0.229 692 K C -1.765 174.853 176.600 0.029 0.000 1.084 692 K CA -0.477 55.819 56.287 0.015 0.000 1.063 692 K CB 1.221 33.729 32.500 0.013 0.000 1.254 692 K HN -0.008 nan 8.250 nan 0.000 0.551 693 A N 3.912 126.755 122.820 0.038 0.000 2.483 693 A HA 0.336 4.653 4.320 -0.005 0.000 0.308 693 A C -0.032 177.583 177.584 0.052 0.000 1.291 693 A CA -0.524 51.548 52.037 0.057 0.000 0.774 693 A CB 0.473 19.524 19.000 0.085 0.000 1.134 693 A HN 0.795 nan 8.150 nan 0.000 0.471 694 E N 1.195 121.420 120.200 0.042 0.000 2.511 694 E HA 0.088 4.435 4.350 -0.005 0.000 0.209 694 E C -0.242 176.376 176.600 0.029 0.000 0.986 694 E CA 0.247 56.666 56.400 0.032 0.000 0.974 694 E CB 0.932 30.646 29.700 0.024 0.000 1.030 694 E HN 0.816 nan 8.360 nan 0.000 0.490 695 E N 0.761 120.982 120.200 0.034 0.000 2.299 695 E HA 0.351 4.697 4.350 -0.005 0.000 0.265 695 E C -0.910 175.706 176.600 0.026 0.000 0.911 695 E CA -0.789 55.626 56.400 0.025 0.000 0.789 695 E CB 2.919 32.632 29.700 0.021 0.000 1.246 695 E HN -0.184 nan 8.360 nan 0.000 0.427 696 V N 4.048 123.964 119.914 0.004 0.000 2.470 696 V HA 0.156 4.273 4.120 -0.005 0.000 0.276 696 V C -1.922 174.153 176.094 -0.031 0.000 1.040 696 V CA -1.206 61.083 62.300 -0.018 0.000 1.008 696 V CB 0.193 31.990 31.823 -0.043 0.000 0.990 696 V HN 0.539 nan 8.190 nan 0.000 0.477 697 P HA 0.124 nan 4.420 nan 0.000 0.274 697 P C -0.637 176.559 177.300 -0.175 0.000 1.237 697 P CA -0.476 62.600 63.100 -0.040 0.000 0.793 697 P CB 0.758 32.503 31.700 0.076 0.000 0.977 698 D N 1.690 122.019 120.400 -0.118 0.000 2.358 698 D HA 0.087 4.724 4.640 -0.005 0.000 0.258 698 D C 0.498 176.566 176.300 -0.386 0.000 1.223 698 D CA 0.254 54.158 54.000 -0.161 0.000 0.886 698 D CB 0.222 41.000 40.800 -0.037 0.000 1.120 698 D HN 0.219 nan 8.370 nan 0.000 0.482 699 M N 3.531 122.762 119.600 -0.615 0.000 2.404 699 M HA 0.052 4.528 4.480 -0.005 0.000 0.271 699 M C -0.115 175.855 176.300 -0.550 0.000 1.128 699 M CA -0.623 53.899 55.300 -1.297 0.000 0.982 699 M CB 0.300 32.119 32.600 -1.301 0.000 1.445 699 M HN 0.361 nan 8.290 nan 0.000 0.495 700 Y N 1.308 121.448 120.300 -0.265 0.000 2.632 700 Y HA 0.226 4.772 4.550 -0.006 0.000 0.329 700 Y C 1.247 177.198 175.900 0.085 0.000 1.174 700 Y CA 1.693 59.756 58.100 -0.062 0.000 1.469 700 Y CB 0.385 38.824 38.460 -0.034 0.000 1.242 700 Y HN 0.529 nan 8.280 nan 0.000 0.540 701 G N 3.384 112.071 108.800 -0.188 0.000 2.195 701 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.246 701 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.246 701 G C -0.297 174.733 174.900 0.216 0.000 0.984 701 G CA -0.168 44.948 45.100 0.025 0.000 0.633 701 G HN 0.603 nan 8.290 nan 0.000 0.525 702 W N 2.652 123.929 121.300 -0.038 0.000 2.181 702 W HA 0.518 5.173 4.660 -0.008 0.000 0.335 702 W C 1.455 177.961 176.519 -0.022 0.000 1.310 702 W CA 0.201 57.539 57.345 -0.011 0.000 1.226 702 W CB 0.066 29.533 29.460 0.011 0.000 1.155 702 W HN 0.444 nan 8.180 nan 0.000 0.565 703 T N -0.439 114.203 114.554 0.146 0.000 2.860 703 T HA 0.080 4.427 4.350 -0.005 0.000 0.299 703 T C 1.235 175.999 174.700 0.108 0.000 1.045 703 T CA -0.497 61.643 62.100 0.067 0.000 1.071 703 T CB 1.058 69.920 68.868 -0.010 0.000 0.985 703 T HN 0.568 nan 8.240 nan 0.000 0.537 704 K N 0.448 120.858 120.400 0.018 0.000 2.152 704 K HA -0.206 4.111 4.320 -0.005 0.000 0.206 704 K C 2.168 178.749 176.600 -0.032 0.000 1.048 704 K CA 1.763 58.006 56.287 -0.074 0.000 0.933 704 K CB -0.113 32.148 32.500 -0.399 0.000 0.721 704 K HN 0.853 nan 8.250 nan 0.000 0.447 705 E N -0.513 119.655 120.200 -0.053 0.000 2.028 705 E HA -0.140 4.207 4.350 -0.005 0.000 0.191 705 E C 1.603 178.163 176.600 -0.066 0.000 0.988 705 E CA 1.807 58.168 56.400 -0.066 0.000 0.799 705 E CB 0.057 29.709 29.700 -0.081 0.000 0.755 705 E HN 0.285 nan 8.360 nan 0.000 0.447 706 T N 0.713 115.222 114.554 -0.076 0.000 2.720 706 T HA -0.179 4.167 4.350 -0.005 0.000 0.268 706 T C 1.845 176.522 174.700 -0.038 0.000 1.037 706 T CA 1.266 63.254 62.100 -0.186 0.000 1.144 706 T CB -0.345 68.312 68.868 -0.351 0.000 0.864 706 T HN 0.323 nan 8.240 nan 0.000 0.444 707 A N 1.430 124.416 122.820 0.277 0.000 1.902 707 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 707 A C 2.211 179.931 177.584 0.227 0.000 1.181 707 A CA 1.777 54.086 52.037 0.453 0.000 0.623 707 A CB -0.581 18.705 19.000 0.477 0.000 0.818 707 A HN 0.548 nan 8.150 nan 0.000 0.443 708 E N -1.001 119.295 120.200 0.161 0.000 2.106 708 E HA -0.099 4.247 4.350 -0.005 0.000 0.192 708 E C 2.049 178.590 176.600 -0.099 0.000 0.984 708 E CA 1.441 57.884 56.400 0.072 0.000 0.806 708 E CB -0.151 29.590 29.700 0.069 0.000 0.750 708 E HN 0.627 nan 8.360 nan 0.000 0.458 709 T N 1.268 115.678 114.554 -0.241 0.000 2.746 709 T HA -0.165 4.182 4.350 -0.005 0.000 0.267 709 T C 1.797 176.025 174.700 -0.786 0.000 1.039 709 T CA 0.819 62.569 62.100 -0.583 0.000 1.142 709 T CB -0.190 68.250 68.868 -0.712 0.000 0.866 709 T HN 0.062 nan 8.240 nan 0.000 0.444 710 L N 1.199 122.177 121.223 -0.408 0.000 2.046 710 L HA 0.060 4.397 4.340 -0.005 0.000 0.208 710 L C 2.632 179.514 176.870 0.020 0.000 1.077 710 L CA 1.731 56.505 54.840 -0.111 0.000 0.747 710 L CB -0.888 41.299 42.059 0.214 0.000 0.896 710 L HN 0.227 nan 8.230 nan 0.000 0.432 711 A N -0.510 122.315 122.820 0.008 0.000 1.865 711 A HA -0.302 4.015 4.320 -0.005 0.000 0.217 711 A C 2.457 180.066 177.584 0.042 0.000 1.191 711 A CA 2.150 54.208 52.037 0.035 0.000 0.623 711 A CB -0.727 18.291 19.000 0.031 0.000 0.826 711 A HN 0.474 nan 8.150 nan 0.000 0.444 712 K N -1.603 118.789 120.400 -0.014 0.000 2.103 712 K HA -0.211 4.106 4.320 -0.005 0.000 0.207 712 K C 1.837 178.542 176.600 0.176 0.000 1.048 712 K CA 1.738 58.043 56.287 0.030 0.000 0.930 712 K CB -0.240 32.233 32.500 -0.045 0.000 0.716 712 K HN 0.671 nan 8.250 nan 0.000 0.444 713 W N 0.684 122.010 121.300 0.043 0.000 2.407 713 W HA -0.016 4.647 4.660 0.005 0.000 0.305 713 W C 1.663 178.203 176.519 0.035 0.000 1.196 713 W CA 0.561 57.928 57.345 0.036 0.000 1.311 713 W CB -0.624 28.859 29.460 0.038 0.000 1.135 713 W HN 0.018 nan 8.180 nan 0.000 0.514 714 L N 1.083 122.475 121.223 0.282 0.000 2.611 714 L HA 0.056 4.392 4.340 -0.005 0.000 0.229 714 L C 0.437 177.375 176.870 0.113 0.000 1.137 714 L CA 0.065 55.010 54.840 0.174 0.000 0.901 714 L CB -0.997 41.158 42.059 0.159 0.000 1.098 714 L HN -0.026 nan 8.230 nan 0.000 0.456 715 N N 1.996 120.763 118.700 0.112 0.000 2.667 715 N HA -0.220 4.516 4.740 -0.005 0.000 0.263 715 N C -0.656 174.886 175.510 0.053 0.000 1.038 715 N CA 0.617 53.712 53.050 0.075 0.000 0.749 715 N CB -0.838 37.688 38.487 0.065 0.000 0.892 715 N HN 0.571 nan 8.380 nan 0.000 0.546 716 I N -2.834 117.764 120.570 0.047 0.000 2.730 716 I HA 0.534 4.701 4.170 -0.005 0.000 0.298 716 I C 0.130 176.255 176.117 0.013 0.000 1.089 716 I CA -1.076 60.239 61.300 0.025 0.000 1.041 716 I CB 2.067 40.079 38.000 0.020 0.000 1.235 716 I HN -0.037 nan 8.210 nan 0.000 0.423 717 E N 3.347 123.547 120.200 -0.000 0.000 2.354 717 E HA 0.463 4.810 4.350 -0.005 0.000 0.269 717 E C -1.426 175.149 176.600 -0.041 0.000 1.036 717 E CA -0.628 55.767 56.400 -0.008 0.000 0.876 717 E CB 1.758 31.453 29.700 -0.007 0.000 1.009 717 E HN 0.357 nan 8.360 nan 0.000 0.416 718 L N 2.800 123.996 121.223 -0.045 0.000 2.381 718 L HA 0.268 4.605 4.340 -0.005 0.000 0.274 718 L C -0.490 176.299 176.870 -0.136 0.000 0.988 718 L CA -0.093 54.659 54.840 -0.146 0.000 0.824 718 L CB 1.894 43.853 42.059 -0.167 0.000 1.263 718 L HN 0.481 nan 8.230 nan 0.000 0.410 719 E N 2.893 122.961 120.200 -0.221 0.000 2.187 719 E HA 0.467 4.814 4.350 -0.005 0.000 0.268 719 E C -1.488 174.944 176.600 -0.280 0.000 0.896 719 E CA -0.569 55.753 56.400 -0.130 0.000 0.766 719 E CB 1.070 30.733 29.700 -0.063 0.000 1.142 719 E HN 0.341 nan 8.360 nan 0.000 0.408 720 F N 2.210 122.153 119.950 -0.012 0.000 2.422 720 F HA 0.371 4.894 4.527 -0.006 0.000 0.333 720 F C 0.632 176.425 175.800 -0.013 0.000 1.095 720 F CA -0.356 57.636 58.000 -0.014 0.000 1.038 720 F CB 1.657 40.649 39.000 -0.013 0.000 1.156 720 F HN 0.339 nan 8.300 nan 0.000 0.483 721 Q N 0.747 120.638 119.800 0.151 0.000 2.451 721 Q HA 0.615 4.952 4.340 -0.005 0.000 0.281 721 Q C 0.181 176.229 176.000 0.079 0.000 1.099 721 Q CA -0.626 55.227 55.803 0.084 0.000 0.806 721 Q CB 2.622 31.380 28.738 0.033 0.000 1.419 721 Q HN 0.920 nan 8.270 nan 0.000 0.427 722 G N 1.308 110.138 108.800 0.050 0.000 2.569 722 G HA2 -0.223 3.733 3.960 -0.005 0.000 0.259 722 G HA3 -0.223 3.733 3.960 -0.005 0.000 0.259 722 G C -0.597 174.324 174.900 0.035 0.000 1.263 722 G CA -0.106 45.015 45.100 0.036 0.000 0.928 722 G HN 1.246 nan 8.290 nan 0.000 0.572 723 S N -1.575 114.138 115.700 0.021 0.000 2.543 723 S HA 0.979 5.446 4.470 -0.005 0.000 0.274 723 S C -0.039 174.560 174.600 -0.003 0.000 1.149 723 S CA 0.562 58.765 58.200 0.005 0.000 0.866 723 S CB 1.590 64.788 63.200 -0.004 0.000 1.111 723 S HN 3.069 nan 8.310 nan 0.000 0.457 724 G N 0.684 109.474 108.800 -0.017 0.000 2.359 724 G HA2 0.380 4.337 3.960 -0.005 0.000 0.293 724 G HA3 0.380 4.337 3.960 -0.005 0.000 0.293 724 G C 0.096 174.976 174.900 -0.033 0.000 1.300 724 G CA -0.045 45.043 45.100 -0.021 0.000 0.888 724 G HN 0.921 nan 8.290 nan 0.000 0.541 725 S N -0.862 114.819 115.700 -0.032 0.000 2.388 725 S HA 0.208 4.674 4.470 -0.005 0.000 0.223 725 S C 1.384 175.968 174.600 -0.028 0.000 1.034 725 S CA 1.822 60.001 58.200 -0.034 0.000 0.963 725 S CB -0.133 63.051 63.200 -0.027 0.000 0.827 725 S HN 1.421 nan 8.310 nan 0.000 0.481 726 T N -0.527 114.005 114.554 -0.037 0.000 2.932 726 T HA 0.662 5.009 4.350 -0.005 0.000 0.289 726 T C -0.319 174.341 174.700 -0.067 0.000 1.039 726 T CA -0.823 61.252 62.100 -0.043 0.000 1.024 726 T CB 1.489 70.302 68.868 -0.091 0.000 1.090 726 T HN -0.127 nan 8.240 nan 0.000 0.496 727 V N 2.798 122.684 119.914 -0.046 0.000 2.572 727 V HA 0.162 4.279 4.120 -0.005 0.000 0.291 727 V C 0.883 176.794 176.094 -0.305 0.000 1.039 727 V CA 0.081 62.335 62.300 -0.076 0.000 1.055 727 V CB 0.921 32.732 31.823 -0.019 0.000 0.969 727 V HN 0.941 nan 8.190 nan 0.000 0.482 728 Q N 3.038 122.719 119.800 -0.198 0.000 2.245 728 Q HA 0.323 4.660 4.340 -0.005 0.000 0.250 728 Q C 0.110 176.156 176.000 0.076 0.000 0.830 728 Q CA 0.230 55.929 55.803 -0.175 0.000 0.950 728 Q CB 1.482 30.180 28.738 -0.067 0.000 1.124 728 Q HN 0.641 nan 8.270 nan 0.000 0.502 729 K N 1.094 121.503 120.400 0.014 0.000 2.508 729 K HA 0.340 4.656 4.320 -0.005 0.000 0.260 729 K C -1.240 175.334 176.600 -0.042 0.000 0.949 729 K CA -0.422 55.875 56.287 0.017 0.000 0.834 729 K CB 2.322 34.829 32.500 0.012 0.000 1.365 729 K HN -0.081 nan 8.250 nan 0.000 0.437 730 Q N 1.168 120.937 119.800 -0.052 0.000 2.305 730 Q HA 0.201 4.538 4.340 -0.005 0.000 0.271 730 Q C -0.459 175.498 176.000 -0.072 0.000 1.046 730 Q CA -0.741 55.006 55.803 -0.092 0.000 0.798 730 Q CB 1.900 30.561 28.738 -0.128 0.000 1.286 730 Q HN 0.662 nan 8.270 nan 0.000 0.435 731 D N 1.547 121.901 120.400 -0.078 0.000 2.224 731 D HA -0.054 4.583 4.640 -0.005 0.000 0.205 731 D C 0.297 176.564 176.300 -0.055 0.000 0.965 731 D CA 0.405 54.369 54.000 -0.059 0.000 0.852 731 D CB 0.238 41.003 40.800 -0.058 0.000 0.947 731 D HN 0.270 nan 8.370 nan 0.000 0.494 732 V N 1.609 121.483 119.914 -0.068 0.000 2.350 732 V HA 0.208 4.325 4.120 -0.005 0.000 0.276 732 V C 0.595 176.651 176.094 -0.064 0.000 1.028 732 V CA -0.938 61.326 62.300 -0.059 0.000 0.860 732 V CB 1.016 32.803 31.823 -0.060 0.000 0.990 732 V HN 0.062 nan 8.190 nan 0.000 0.453 733 R N 3.605 124.076 120.500 -0.049 0.000 2.679 733 R HA 0.447 4.784 4.340 -0.005 0.000 0.268 733 R C 0.545 176.814 176.300 -0.051 0.000 1.044 733 R CA 0.068 56.139 56.100 -0.047 0.000 1.105 733 R CB 0.567 30.846 30.300 -0.034 0.000 0.989 733 R HN 0.865 nan 8.270 nan 0.000 0.447 734 A N 3.316 126.103 122.820 -0.056 0.000 2.520 734 A HA 0.038 4.355 4.320 -0.005 0.000 0.235 734 A C 0.259 177.824 177.584 -0.030 0.000 1.065 734 A CA 0.305 52.311 52.037 -0.052 0.000 0.764 734 A CB 0.074 19.042 19.000 -0.053 0.000 1.002 734 A HN 1.066 nan 8.150 nan 0.000 0.502 735 N N -1.163 117.525 118.700 -0.020 0.000 2.965 735 N HA -0.136 4.600 4.740 -0.005 0.000 0.232 735 N C 0.046 175.552 175.510 -0.007 0.000 0.913 735 N CA 1.640 54.686 53.050 -0.007 0.000 0.981 735 N CB -2.142 36.342 38.487 -0.005 0.000 1.077 735 N HN 0.757 nan 8.380 nan 0.000 0.589 736 T N 1.124 115.670 114.554 -0.014 0.000 2.919 736 T HA 0.477 4.823 4.350 -0.005 0.000 0.302 736 T C 0.982 175.679 174.700 -0.005 0.000 1.031 736 T CA 0.255 62.348 62.100 -0.012 0.000 1.127 736 T CB 1.210 70.067 68.868 -0.019 0.000 0.952 736 T HN 0.409 nan 8.240 nan 0.000 0.540 737 A N 2.327 125.146 122.820 -0.002 0.000 2.540 737 A HA 0.225 4.541 4.320 -0.005 0.000 0.239 737 A C 1.319 178.906 177.584 0.004 0.000 1.061 737 A CA -0.297 51.742 52.037 0.004 0.000 0.758 737 A CB -0.283 18.720 19.000 0.004 0.000 0.991 737 A HN 0.934 nan 8.150 nan 0.000 0.502 738 I N 1.668 122.245 120.570 0.012 0.000 2.703 738 I HA -0.080 4.086 4.170 -0.005 0.000 0.259 738 I C 2.458 178.585 176.117 0.015 0.000 1.151 738 I CA 1.133 62.442 61.300 0.016 0.000 1.470 738 I CB -0.182 37.836 38.000 0.030 0.000 1.112 738 I HN 0.882 nan 8.210 nan 0.000 0.437 739 K N -0.255 120.154 120.400 0.015 0.000 2.052 739 K HA -0.251 4.065 4.320 -0.005 0.000 0.215 739 K C 0.380 176.987 176.600 0.011 0.000 1.053 739 K CA 2.112 58.407 56.287 0.014 0.000 0.934 739 K CB -0.715 31.791 32.500 0.012 0.000 0.717 739 K HN 0.294 nan 8.250 nan 0.000 0.450 740 D N 0.757 121.161 120.400 0.007 0.000 2.525 740 D HA 0.182 4.819 4.640 -0.005 0.000 0.229 740 D C -0.311 175.989 176.300 0.001 0.000 1.202 740 D CA -0.092 53.911 54.000 0.004 0.000 0.828 740 D CB 0.337 41.139 40.800 0.002 0.000 1.008 740 D HN 0.134 nan 8.370 nan 0.000 0.493 741 I N 1.503 122.074 120.570 0.002 0.000 2.297 741 I HA 0.102 4.269 4.170 -0.005 0.000 0.291 741 I C 1.332 177.447 176.117 -0.002 0.000 1.033 741 I CA -0.334 60.963 61.300 -0.004 0.000 1.253 741 I CB 1.649 39.644 38.000 -0.008 0.000 1.396 741 I HN -0.339 nan 8.210 nan 0.000 0.476 742 K N 4.170 124.567 120.400 -0.006 0.000 2.202 742 K HA 0.164 4.480 4.320 -0.005 0.000 0.201 742 K C 0.636 177.229 176.600 -0.011 0.000 1.051 742 K CA 0.764 57.049 56.287 -0.004 0.000 0.977 742 K CB 0.443 32.941 32.500 -0.002 0.000 0.792 742 K HN 0.417 nan 8.250 nan 0.000 0.469 743 K N 0.541 120.927 120.400 -0.023 0.000 2.482 743 K HA 0.415 4.732 4.320 -0.005 0.000 0.251 743 K C -1.220 175.345 176.600 -0.057 0.000 0.936 743 K CA -0.352 55.912 56.287 -0.038 0.000 0.791 743 K CB 1.388 33.867 32.500 -0.034 0.000 1.213 743 K HN -0.141 nan 8.250 nan 0.000 0.428 744 I N 2.443 122.962 120.570 -0.085 0.000 2.530 744 I HA 0.294 4.461 4.170 -0.005 0.000 0.297 744 I C -0.429 175.589 176.117 -0.165 0.000 1.011 744 I CA -0.817 60.413 61.300 -0.117 0.000 1.107 744 I CB 2.350 40.271 38.000 -0.131 0.000 1.285 744 I HN 0.519 nan 8.210 nan 0.000 0.436 745 T N 6.766 121.226 114.554 -0.156 0.000 2.779 745 T HA 0.642 4.988 4.350 -0.005 0.000 0.280 745 T C -0.328 174.253 174.700 -0.199 0.000 0.987 745 T CA -0.502 61.490 62.100 -0.179 0.000 0.966 745 T CB 1.038 69.842 68.868 -0.107 0.000 0.933 745 T HN 0.252 nan 8.240 nan 0.000 0.442 746 L N 2.345 123.394 121.223 -0.289 0.000 2.342 746 L HA 0.661 4.998 4.340 -0.005 0.000 0.271 746 L C 0.153 176.968 176.870 -0.092 0.000 1.008 746 L CA -0.943 53.759 54.840 -0.230 0.000 0.818 746 L CB 2.021 43.863 42.059 -0.362 0.000 1.296 746 L HN 0.534 nan 8.230 nan 0.000 0.427 747 T N 2.744 117.282 114.554 -0.027 0.000 2.779 747 T HA 0.587 4.934 4.350 -0.005 0.000 0.280 747 T C -0.229 174.497 174.700 0.045 0.000 0.987 747 T CA -0.489 61.625 62.100 0.024 0.000 0.966 747 T CB 1.119 69.993 68.868 0.009 0.000 0.933 747 T HN 0.239 nan 8.240 nan 0.000 0.442 748 L N 2.493 123.764 121.223 0.080 0.000 2.334 748 L HA 0.791 5.128 4.340 -0.005 0.000 0.277 748 L C 0.905 177.781 176.870 0.011 0.000 1.075 748 L CA -0.338 54.534 54.840 0.053 0.000 0.804 748 L CB 1.053 43.154 42.059 0.070 0.000 1.174 748 L HN 0.807 nan 8.230 nan 0.000 0.438 749 G N 0.134 108.922 108.800 -0.020 0.000 2.708 749 G HA2 0.596 4.553 3.960 -0.005 0.000 0.289 749 G HA3 0.596 4.553 3.960 -0.005 0.000 0.289 749 G C -1.674 173.211 174.900 -0.025 0.000 1.416 749 G CA -0.430 44.658 45.100 -0.019 0.000 0.829 749 G HN 0.592 nan 8.290 nan 0.000 0.480 750 D N 0.000 120.395 120.400 -0.009 0.000 6.856 750 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 750 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 750 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683