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 2zc3_1_F 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 -0.001 0.000 0.831 627 L N 1.682 122.903 121.223 -0.003 0.000 3.289 627 L HA 0.232 4.572 4.340 0.000 0.000 0.291 627 L C 1.140 178.009 176.870 -0.002 0.000 1.279 627 L CA -0.089 54.749 54.840 -0.003 0.000 1.025 627 L CB 0.667 42.724 42.059 -0.004 0.000 1.413 627 L HN 0.761 nan 8.230 nan 0.000 0.593 628 E N 0.542 120.741 120.200 -0.002 0.000 2.268 628 E HA -0.218 4.132 4.350 0.000 0.000 0.195 628 E C 2.148 178.747 176.600 -0.001 0.000 0.995 628 E CA 0.825 57.224 56.400 -0.001 0.000 0.836 628 E CB 0.058 29.758 29.700 -0.001 0.000 0.763 628 E HN 0.488 nan 8.360 nan 0.000 0.491 629 Q N 0.335 120.135 119.800 -0.001 0.000 2.170 629 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 629 Q C 0.553 176.553 176.000 -0.000 0.000 0.976 629 Q CA 0.849 56.652 55.803 -0.001 0.000 0.858 629 Q CB -0.361 28.377 28.738 -0.000 0.000 0.907 629 Q HN 0.150 nan 8.270 nan 0.000 0.433 630 V N 3.828 123.741 119.914 -0.001 0.000 2.370 630 V HA 0.015 4.135 4.120 0.000 0.000 0.257 630 V C 1.515 177.609 176.094 -0.000 0.000 1.064 630 V CA 0.477 62.777 62.300 -0.000 0.000 0.975 630 V CB 0.675 32.498 31.823 -0.000 0.000 1.067 630 V HN 0.415 nan 8.190 nan 0.000 0.485 631 S N 2.842 118.542 115.700 0.000 0.000 2.446 631 S HA 0.006 4.476 4.470 0.000 0.000 0.225 631 S C 0.885 175.486 174.600 0.001 0.000 1.016 631 S CA 0.011 58.211 58.200 0.000 0.000 0.943 631 S CB -0.022 63.178 63.200 0.000 0.000 0.786 631 S HN 0.646 nan 8.310 nan 0.000 0.508 632 Q N 1.961 121.763 119.800 0.002 0.000 2.288 632 Q HA 0.333 4.673 4.340 0.000 0.000 0.254 632 Q C -0.809 175.194 176.000 0.005 0.000 0.932 632 Q CA 0.169 55.974 55.803 0.004 0.000 0.902 632 Q CB 0.773 29.514 28.738 0.004 0.000 1.203 632 Q HN 0.500 nan 8.270 nan 0.000 0.415 633 Q N 1.467 121.272 119.800 0.008 0.000 2.257 633 Q HA 0.402 4.742 4.340 0.000 0.000 0.255 633 Q C -0.622 175.389 176.000 0.018 0.000 0.920 633 Q CA -0.538 55.272 55.803 0.011 0.000 0.927 633 Q CB 1.486 30.232 28.738 0.012 0.000 1.229 633 Q HN 0.618 nan 8.270 nan 0.000 0.433 634 S N 4.281 119.993 115.700 0.020 0.000 2.549 634 S HA 0.152 4.622 4.470 0.000 0.000 0.286 634 S C -1.771 172.861 174.600 0.055 0.000 1.314 634 S CA -0.951 57.267 58.200 0.031 0.000 1.062 634 S CB -0.146 63.070 63.200 0.027 0.000 0.865 634 S HN 0.462 nan 8.310 nan 0.000 0.498 635 P HA 0.271 nan 4.420 nan 0.000 0.274 635 P C -1.210 176.185 177.300 0.158 0.000 1.237 635 P CA -0.315 62.833 63.100 0.079 0.000 0.793 635 P CB 0.311 32.038 31.700 0.044 0.000 0.977 636 Y N 1.721 122.019 120.300 -0.004 0.000 2.287 636 Y HA 0.336 4.886 4.550 0.000 0.000 0.321 636 Y C -2.985 172.913 175.900 -0.004 0.000 1.173 636 Y CA -2.244 55.853 58.100 -0.004 0.000 1.124 636 Y CB 1.688 40.145 38.460 -0.004 0.000 1.201 636 Y HN 0.236 nan 8.280 nan 0.000 0.421 637 P HA 0.236 nan 4.420 nan 0.000 0.282 637 P C -0.448 176.494 177.300 -0.598 0.000 1.249 637 P CA -0.533 62.329 63.100 -0.398 0.000 0.806 637 P CB 1.277 32.836 31.700 -0.236 0.000 0.984 638 M N 5.174 124.578 119.600 -0.326 0.000 2.303 638 M HA 0.207 4.687 4.480 0.000 0.000 0.350 638 M C -2.365 173.821 176.300 -0.191 0.000 1.518 638 M CA -1.502 53.660 55.300 -0.231 0.000 1.070 638 M CB -0.604 31.936 32.600 -0.101 0.000 1.910 638 M HN 0.177 nan 8.290 nan 0.000 0.458 639 P HA 0.093 nan 4.420 nan 0.000 0.274 639 P C -0.986 176.280 177.300 -0.057 0.000 1.260 639 P CA -0.446 62.599 63.100 -0.092 0.000 0.793 639 P CB 0.459 32.138 31.700 -0.035 0.000 1.048 640 S N -0.199 115.477 115.700 -0.041 0.000 2.560 640 S HA 0.080 4.550 4.470 0.000 0.000 0.284 640 S C 0.980 175.564 174.600 -0.026 0.000 1.327 640 S CA -0.481 57.700 58.200 -0.032 0.000 1.055 640 S CB -0.365 62.819 63.200 -0.026 0.000 0.868 640 S HN 0.298 nan 8.310 nan 0.000 0.506 641 V N 1.880 121.776 119.914 -0.029 0.000 3.514 641 V HA 0.447 4.567 4.120 0.000 0.000 0.301 641 V C 0.290 176.365 176.094 -0.032 0.000 1.346 641 V CA -0.082 62.199 62.300 -0.031 0.000 1.156 641 V CB -1.016 30.782 31.823 -0.041 0.000 1.029 641 V HN 0.632 nan 8.190 nan 0.000 0.428 642 K N 0.649 121.033 120.400 -0.027 0.000 2.123 642 K HA 0.457 4.777 4.320 0.000 0.000 0.259 642 K C 0.070 176.659 176.600 -0.019 0.000 0.960 642 K CA -0.323 55.949 56.287 -0.025 0.000 0.872 642 K CB 1.144 33.630 32.500 -0.023 0.000 1.079 642 K HN 0.053 nan 8.250 nan 0.000 0.440 643 D N 0.417 120.806 120.400 -0.018 0.000 3.046 643 D HA -0.205 4.435 4.640 0.000 0.000 0.210 643 D C -0.733 175.560 176.300 -0.011 0.000 1.124 643 D CA 1.123 55.115 54.000 -0.013 0.000 0.986 643 D CB -0.774 40.020 40.800 -0.011 0.000 1.118 643 D HN 0.484 nan 8.370 nan 0.000 0.416 644 I N 0.496 121.059 120.570 -0.013 0.000 2.545 644 I HA 0.283 4.453 4.170 0.000 0.000 0.292 644 I C 0.222 176.333 176.117 -0.011 0.000 1.040 644 I CA -0.580 60.715 61.300 -0.009 0.000 1.068 644 I CB 1.469 39.466 38.000 -0.005 0.000 1.251 644 I HN 0.017 nan 8.210 nan 0.000 0.424 645 S N 6.477 122.173 115.700 -0.007 0.000 2.585 645 S HA 0.344 4.814 4.470 0.000 0.000 0.273 645 S C -1.986 172.610 174.600 -0.006 0.000 1.339 645 S CA -0.770 57.426 58.200 -0.008 0.000 1.028 645 S CB 1.012 64.210 63.200 -0.003 0.000 0.906 645 S HN 0.508 nan 8.310 nan 0.000 0.528 646 P HA -0.017 nan 4.420 nan 0.000 0.216 646 P C 1.715 179.018 177.300 0.005 0.000 1.150 646 P CA 1.690 64.787 63.100 -0.006 0.000 0.843 646 P CB -0.471 31.225 31.700 -0.006 0.000 0.787 647 G N 0.070 108.874 108.800 0.007 0.000 2.480 647 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 647 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 647 G C 1.258 176.165 174.900 0.011 0.000 1.200 647 G CA 1.108 46.215 45.100 0.011 0.000 0.782 647 G HN 0.164 nan 8.290 nan 0.000 0.554 648 D N -0.069 120.336 120.400 0.008 0.000 2.149 648 D HA -0.092 4.548 4.640 0.000 0.000 0.198 648 D C 2.350 178.659 176.300 0.015 0.000 0.990 648 D CA 0.534 54.541 54.000 0.010 0.000 0.839 648 D CB -0.293 40.511 40.800 0.007 0.000 0.948 648 D HN 0.229 nan 8.370 nan 0.000 0.460 649 L N 0.637 121.868 121.223 0.013 0.000 2.056 649 L HA -0.012 4.328 4.340 0.000 0.000 0.207 649 L C 2.088 178.974 176.870 0.028 0.000 1.078 649 L CA 1.642 56.494 54.840 0.021 0.000 0.749 649 L CB -0.818 41.248 42.059 0.012 0.000 0.901 649 L HN -0.020 nan 8.230 nan 0.000 0.433 650 A N -0.643 122.190 122.820 0.020 0.000 1.865 650 A HA -0.317 4.003 4.320 0.000 0.000 0.217 650 A C 2.311 179.907 177.584 0.019 0.000 1.191 650 A CA 2.017 54.066 52.037 0.020 0.000 0.623 650 A CB -0.915 18.096 19.000 0.018 0.000 0.826 650 A HN 0.614 nan 8.150 nan 0.000 0.444 651 E N -0.649 119.561 120.200 0.017 0.000 2.086 651 E HA -0.317 4.033 4.350 0.000 0.000 0.200 651 E C 2.014 178.622 176.600 0.012 0.000 1.012 651 E CA 1.802 58.210 56.400 0.012 0.000 0.812 651 E CB -0.149 29.558 29.700 0.012 0.000 0.743 651 E HN 0.625 nan 8.360 nan 0.000 0.453 652 E N 0.413 120.628 120.200 0.025 0.000 2.077 652 E HA -0.151 4.199 4.350 0.000 0.000 0.193 652 E C 2.107 178.734 176.600 0.044 0.000 0.989 652 E CA 1.087 57.511 56.400 0.039 0.000 0.800 652 E CB -0.243 29.494 29.700 0.061 0.000 0.746 652 E HN 0.348 nan 8.360 nan 0.000 0.452 653 L N -0.100 121.156 121.223 0.055 0.000 2.093 653 L HA -0.096 4.245 4.340 0.000 0.000 0.208 653 L C 2.609 179.461 176.870 -0.029 0.000 1.085 653 L CA 1.213 56.087 54.840 0.056 0.000 0.755 653 L CB -0.315 41.790 42.059 0.075 0.000 0.904 653 L HN 0.098 nan 8.230 nan 0.000 0.435 654 R N -0.340 120.147 120.500 -0.021 0.000 2.189 654 R HA -0.066 4.274 4.340 0.000 0.000 0.218 654 R C 2.263 178.527 176.300 -0.061 0.000 1.074 654 R CA 0.557 56.635 56.100 -0.037 0.000 0.991 654 R CB -0.119 30.172 30.300 -0.015 0.000 0.883 654 R HN 0.346 nan 8.270 nan 0.000 0.457 655 R N 0.261 120.723 120.500 -0.064 0.000 2.189 655 R HA 0.001 4.341 4.340 0.000 0.000 0.223 655 R C 0.944 177.156 176.300 -0.147 0.000 1.092 655 R CA 0.816 56.869 56.100 -0.077 0.000 0.989 655 R CB 0.060 30.331 30.300 -0.049 0.000 0.876 655 R HN 0.257 nan 8.270 nan 0.000 0.457 656 N N 0.183 118.733 118.700 -0.250 0.000 2.187 656 N HA 0.127 4.867 4.740 0.000 0.000 0.212 656 N C 0.022 175.312 175.510 -0.367 0.000 1.152 656 N CA 0.118 52.888 53.050 -0.468 0.000 0.872 656 N CB 1.024 38.821 38.487 -1.151 0.000 1.025 656 N HN 0.065 nan 8.380 nan 0.000 0.514 657 L N -0.392 120.712 121.223 -0.198 0.000 4.406 657 L HA -0.181 4.159 4.340 0.000 0.000 0.406 657 L C -0.477 176.345 176.870 -0.081 0.000 1.133 657 L CA -0.002 54.769 54.840 -0.115 0.000 0.974 657 L CB -1.797 40.203 42.059 -0.098 0.000 2.152 657 L HN -0.118 nan 8.230 nan 0.000 0.736 658 V N 0.164 120.032 119.914 -0.077 0.000 2.785 658 V HA 0.215 4.335 4.120 0.000 0.000 0.300 658 V C 0.755 176.845 176.094 -0.007 0.000 1.062 658 V CA -0.068 62.226 62.300 -0.009 0.000 1.029 658 V CB 1.685 33.545 31.823 0.061 0.000 1.024 658 V HN 0.177 nan 8.190 nan 0.000 0.477 659 Q N 4.586 124.383 119.800 -0.004 0.000 2.560 659 Q HA 0.307 4.647 4.340 0.000 0.000 0.238 659 Q C -2.520 173.467 176.000 -0.022 0.000 1.079 659 Q CA -1.681 54.117 55.803 -0.010 0.000 0.866 659 Q CB 1.475 30.207 28.738 -0.010 0.000 1.153 659 Q HN 0.517 nan 8.270 nan 0.000 0.530 660 P HA 0.181 nan 4.420 nan 0.000 0.280 660 P C -0.590 176.694 177.300 -0.027 0.000 1.244 660 P CA -0.046 63.044 63.100 -0.016 0.000 0.784 660 P CB 1.115 32.819 31.700 0.006 0.000 0.913 661 I N 3.362 123.890 120.570 -0.069 0.000 2.354 661 I HA 0.218 4.388 4.170 0.000 0.000 0.286 661 I C 0.111 176.223 176.117 -0.008 0.000 1.007 661 I CA -1.065 60.197 61.300 -0.063 0.000 1.167 661 I CB 1.801 39.634 38.000 -0.278 0.000 1.320 661 I HN 0.002 nan 8.210 nan 0.000 0.458 662 V N 7.334 127.278 119.914 0.050 0.000 2.498 662 V HA 0.266 4.386 4.120 0.000 0.000 0.279 662 V C 0.148 176.310 176.094 0.113 0.000 1.048 662 V CA -0.546 61.789 62.300 0.060 0.000 0.967 662 V CB 1.582 33.434 31.823 0.048 0.000 0.988 662 V HN 0.393 nan 8.190 nan 0.000 0.473 663 V N 4.798 124.780 119.914 0.114 0.000 2.357 663 V HA 0.916 5.036 4.120 0.000 0.000 0.284 663 V C 0.618 176.772 176.094 0.101 0.000 1.018 663 V CA 0.458 62.855 62.300 0.162 0.000 0.841 663 V CB 0.385 32.348 31.823 0.233 0.000 0.991 663 V HN 1.340 nan 8.190 nan 0.000 0.437 664 G N 4.349 113.205 108.800 0.093 0.000 2.610 664 G HA2 -0.035 3.925 3.960 0.000 0.000 0.304 664 G HA3 -0.035 3.925 3.960 0.000 0.000 0.304 664 G C 0.176 175.102 174.900 0.043 0.000 1.309 664 G CA 0.059 45.194 45.100 0.060 0.000 0.906 664 G HN 1.407 nan 8.290 nan 0.000 0.521 665 T N -2.061 112.511 114.554 0.029 0.000 3.170 665 T HA 0.612 4.962 4.350 0.000 0.000 0.288 665 T C 1.154 175.861 174.700 0.012 0.000 0.992 665 T CA 1.176 63.289 62.100 0.022 0.000 0.909 665 T CB 0.516 69.397 68.868 0.021 0.000 1.133 665 T HN 1.972 nan 8.240 nan 0.000 0.530 666 G N 1.197 110.001 108.800 0.006 0.000 2.569 666 G HA2 0.395 4.355 3.960 0.000 0.000 0.249 666 G HA3 0.395 4.355 3.960 0.000 0.000 0.249 666 G C 0.940 175.837 174.900 -0.005 0.000 1.216 666 G CA 0.140 45.238 45.100 -0.003 0.000 0.845 666 G HN 0.365 nan 8.290 nan 0.000 0.568 667 T N -2.428 112.121 114.554 -0.008 0.000 3.107 667 T HA 0.294 4.644 4.350 0.000 0.000 0.249 667 T C 0.686 175.377 174.700 -0.014 0.000 1.096 667 T CA 0.283 62.379 62.100 -0.008 0.000 1.012 667 T CB -0.069 68.796 68.868 -0.006 0.000 0.977 667 T HN 0.367 nan 8.240 nan 0.000 0.527 668 K N 0.479 120.866 120.400 -0.022 0.000 2.443 668 K HA 0.620 4.940 4.320 0.000 0.000 0.251 668 K C -1.098 175.474 176.600 -0.046 0.000 0.972 668 K CA -0.977 55.291 56.287 -0.031 0.000 0.833 668 K CB 2.423 34.904 32.500 -0.031 0.000 1.317 668 K HN 0.129 nan 8.250 nan 0.000 0.441 669 I N 2.346 122.882 120.570 -0.056 0.000 2.342 669 I HA 0.129 4.299 4.170 0.000 0.000 0.291 669 I C 1.239 177.289 176.117 -0.112 0.000 1.010 669 I CA -0.057 61.192 61.300 -0.084 0.000 1.308 669 I CB 1.184 39.138 38.000 -0.077 0.000 1.400 669 I HN 0.628 nan 8.210 nan 0.000 0.488 670 K N 4.645 124.949 120.400 -0.160 0.000 2.202 670 K HA 0.145 4.465 4.320 0.000 0.000 0.201 670 K C 0.543 176.975 176.600 -0.280 0.000 1.051 670 K CA 0.583 56.754 56.287 -0.192 0.000 0.977 670 K CB 0.452 32.836 32.500 -0.193 0.000 0.792 670 K HN 0.697 nan 8.250 nan 0.000 0.469 671 N N -0.653 117.799 118.700 -0.414 0.000 2.710 671 N HA 0.065 4.805 4.740 0.000 0.000 0.257 671 N C -1.997 173.246 175.510 -0.446 0.000 1.327 671 N CA -0.304 52.447 53.050 -0.497 0.000 0.861 671 N CB 2.197 40.174 38.487 -0.849 0.000 1.532 671 N HN -0.027 nan 8.380 nan 0.000 0.499 672 S N -0.770 114.814 115.700 -0.193 0.000 2.638 672 S HA 0.387 4.857 4.470 0.000 0.000 0.302 672 S C 0.733 175.482 174.600 0.247 0.000 1.096 672 S CA -0.339 57.859 58.200 -0.004 0.000 0.953 672 S CB 1.245 64.443 63.200 -0.002 0.000 1.107 672 S HN 0.590 nan 8.310 nan 0.000 0.503 673 S N 1.173 117.033 115.700 0.267 0.000 2.575 673 S HA 0.545 5.015 4.470 0.000 0.000 0.215 673 S C 0.215 174.880 174.600 0.108 0.000 0.966 673 S CA 0.105 58.448 58.200 0.237 0.000 0.911 673 S CB -0.088 63.199 63.200 0.145 0.000 0.780 673 S HN 1.097 nan 8.310 nan 0.000 0.514 674 A N 1.873 124.741 122.820 0.080 0.000 2.429 674 A HA 0.565 4.885 4.320 0.000 0.000 0.289 674 A C -0.273 177.325 177.584 0.024 0.000 1.043 674 A CA -0.962 51.098 52.037 0.038 0.000 0.722 674 A CB 0.985 19.997 19.000 0.019 0.000 1.243 674 A HN 0.536 nan 8.150 nan 0.000 0.415 675 E N 2.197 122.408 120.200 0.018 0.000 2.392 675 E HA 0.198 4.548 4.350 0.000 0.000 0.256 675 E C -0.056 176.533 176.600 -0.019 0.000 1.145 675 E CA -0.615 55.788 56.400 0.004 0.000 0.929 675 E CB 0.866 30.571 29.700 0.008 0.000 0.998 675 E HN 0.658 nan 8.360 nan 0.000 0.442 676 E N -0.125 120.060 120.200 -0.025 0.000 2.415 676 E HA 0.087 4.437 4.350 0.000 0.000 0.263 676 E C 0.554 177.125 176.600 -0.049 0.000 0.995 676 E CA 1.013 57.388 56.400 -0.043 0.000 0.915 676 E CB 0.054 29.731 29.700 -0.037 0.000 0.951 676 E HN 0.796 nan 8.360 nan 0.000 0.449 677 G N 4.292 113.048 108.800 -0.074 0.000 2.258 677 G HA2 -0.293 3.667 3.960 0.000 0.000 0.233 677 G HA3 -0.293 3.667 3.960 0.000 0.000 0.233 677 G C 0.361 175.217 174.900 -0.073 0.000 1.006 677 G CA 0.251 45.306 45.100 -0.075 0.000 0.620 677 G HN 0.562 nan 8.290 nan 0.000 0.511 678 K N 1.043 121.407 120.400 -0.060 0.000 2.355 678 K HA 0.268 4.588 4.320 0.000 0.000 0.270 678 K C 0.357 176.923 176.600 -0.056 0.000 1.003 678 K CA -0.315 55.946 56.287 -0.044 0.000 0.957 678 K CB 0.186 32.671 32.500 -0.025 0.000 0.939 678 K HN 0.226 nan 8.250 nan 0.000 0.482 679 N N 2.644 121.324 118.700 -0.033 0.000 2.508 679 N HA 0.140 4.880 4.740 0.000 0.000 0.264 679 N C -1.247 174.269 175.510 0.009 0.000 1.216 679 N CA 0.043 53.083 53.050 -0.017 0.000 0.943 679 N CB 0.365 38.853 38.487 0.001 0.000 1.113 679 N HN 0.384 nan 8.380 nan 0.000 0.447 680 L N 2.022 123.278 121.223 0.055 0.000 2.372 680 L HA 0.586 4.926 4.340 0.000 0.000 0.273 680 L C 0.174 177.109 176.870 0.108 0.000 0.989 680 L CA -1.130 53.767 54.840 0.094 0.000 0.841 680 L CB 1.526 43.682 42.059 0.162 0.000 1.225 680 L HN 0.538 nan 8.230 nan 0.000 0.414 681 A N 4.585 127.440 122.820 0.058 0.000 2.406 681 A HA 0.514 4.834 4.320 0.000 0.000 0.243 681 A C -2.276 175.329 177.584 0.034 0.000 1.082 681 A CA -0.960 51.102 52.037 0.041 0.000 0.786 681 A CB -0.447 18.565 19.000 0.020 0.000 1.029 681 A HN 0.456 nan 8.150 nan 0.000 0.495 682 P HA 0.015 nan 4.420 nan 0.000 0.262 682 P C -0.109 177.189 177.300 -0.003 0.000 1.182 682 P CA 0.637 63.735 63.100 -0.004 0.000 0.761 682 P CB 0.130 31.826 31.700 -0.008 0.000 0.795 683 N N -0.629 118.065 118.700 -0.010 0.000 2.828 683 N HA -0.222 4.518 4.740 0.000 0.000 0.248 683 N C 0.168 175.675 175.510 -0.005 0.000 1.044 683 N CA 0.766 53.812 53.050 -0.008 0.000 0.851 683 N CB -1.358 37.126 38.487 -0.006 0.000 1.136 683 N HN 0.625 nan 8.380 nan 0.000 0.572 684 Q N 1.067 120.868 119.800 0.001 0.000 2.330 684 Q HA 0.073 4.413 4.340 0.000 0.000 0.279 684 Q C -0.096 175.895 176.000 -0.015 0.000 1.024 684 Q CA 0.367 56.168 55.803 -0.003 0.000 0.900 684 Q CB 0.533 29.278 28.738 0.011 0.000 1.221 684 Q HN 0.186 nan 8.270 nan 0.000 0.396 685 Q N 1.881 121.657 119.800 -0.039 0.000 2.296 685 Q HA 0.272 4.612 4.340 0.000 0.000 0.262 685 Q C -1.170 174.788 176.000 -0.070 0.000 0.981 685 Q CA -0.210 55.547 55.803 -0.076 0.000 0.905 685 Q CB 1.269 29.930 28.738 -0.128 0.000 1.186 685 Q HN 0.370 nan 8.270 nan 0.000 0.399 686 V N 4.859 124.735 119.914 -0.064 0.000 2.409 686 V HA 0.262 4.382 4.120 0.000 0.000 0.290 686 V C -0.177 175.887 176.094 -0.050 0.000 1.017 686 V CA -0.613 61.667 62.300 -0.033 0.000 0.841 686 V CB 1.339 33.167 31.823 0.008 0.000 1.003 686 V HN 0.709 nan 8.190 nan 0.000 0.426 687 L N 5.801 127.004 121.223 -0.033 0.000 2.416 687 L HA 0.465 4.805 4.340 0.000 0.000 0.272 687 L C -0.566 176.350 176.870 0.077 0.000 1.161 687 L CA 0.083 54.926 54.840 0.006 0.000 0.845 687 L CB 1.001 43.128 42.059 0.112 0.000 1.119 687 L HN 0.527 nan 8.230 nan 0.000 0.464 688 I N 4.764 125.351 120.570 0.028 0.000 2.439 688 I HA 0.238 4.408 4.170 0.000 0.000 0.285 688 I C -0.672 175.420 176.117 -0.042 0.000 1.021 688 I CA -0.487 60.799 61.300 -0.022 0.000 1.091 688 I CB 2.034 40.022 38.000 -0.020 0.000 1.242 688 I HN 0.347 nan 8.210 nan 0.000 0.439 689 L N 7.212 128.329 121.223 -0.176 0.000 2.275 689 L HA 0.534 4.874 4.340 0.000 0.000 0.288 689 L C 0.535 177.314 176.870 -0.151 0.000 1.046 689 L CA 0.336 55.068 54.840 -0.180 0.000 0.805 689 L CB 1.333 43.131 42.059 -0.436 0.000 1.193 689 L HN 0.736 nan 8.230 nan 0.000 0.426 690 S N 1.849 117.506 115.700 -0.071 0.000 2.681 690 S HA 0.272 4.742 4.470 0.000 0.000 0.270 690 S C 0.401 174.963 174.600 -0.063 0.000 1.209 690 S CA -0.125 58.041 58.200 -0.057 0.000 0.988 690 S CB 0.858 64.047 63.200 -0.019 0.000 1.006 690 S HN 0.730 nan 8.310 nan 0.000 0.558 691 D N -0.977 119.394 120.400 -0.049 0.000 2.352 691 D HA 0.133 4.773 4.640 0.000 0.000 0.236 691 D C -0.158 176.130 176.300 -0.021 0.000 1.148 691 D CA -0.024 53.950 54.000 -0.042 0.000 0.844 691 D CB -0.318 40.458 40.800 -0.040 0.000 0.933 691 D HN 0.523 nan 8.370 nan 0.000 0.507 692 K N 0.273 120.666 120.400 -0.011 0.000 2.805 692 K HA 0.450 4.770 4.320 0.000 0.000 0.276 692 K C -1.688 174.921 176.600 0.015 0.000 1.209 692 K CA -0.270 56.019 56.287 0.003 0.000 1.065 692 K CB 1.309 33.810 32.500 0.003 0.000 1.363 692 K HN 0.023 nan 8.250 nan 0.000 0.546 693 A N 3.456 126.290 122.820 0.024 0.000 3.159 693 A HA 0.270 4.590 4.320 0.000 0.000 0.330 693 A C -0.097 177.515 177.584 0.046 0.000 1.032 693 A CA -0.490 51.573 52.037 0.044 0.000 0.841 693 A CB 0.190 19.227 19.000 0.062 0.000 1.093 693 A HN 0.693 nan 8.150 nan 0.000 0.478 694 E N 0.684 120.905 120.200 0.036 0.000 2.419 694 E HA 0.114 4.464 4.350 0.000 0.000 0.190 694 E C -0.361 176.257 176.600 0.031 0.000 1.040 694 E CA 0.303 56.721 56.400 0.031 0.000 0.900 694 E CB 0.442 30.155 29.700 0.022 0.000 1.054 694 E HN 0.751 nan 8.360 nan 0.000 0.462 695 E N 0.270 120.493 120.200 0.039 0.000 2.356 695 E HA 0.276 4.626 4.350 0.000 0.000 0.275 695 E C -1.048 175.575 176.600 0.039 0.000 0.904 695 E CA -0.770 55.649 56.400 0.032 0.000 0.757 695 E CB 2.798 32.515 29.700 0.028 0.000 1.232 695 E HN -0.131 nan 8.360 nan 0.000 0.442 696 V N 4.161 124.087 119.914 0.019 0.000 2.479 696 V HA 0.141 4.261 4.120 0.000 0.000 0.281 696 V C -1.855 174.235 176.094 -0.006 0.000 1.031 696 V CA -0.912 61.389 62.300 0.003 0.000 1.038 696 V CB 0.108 31.917 31.823 -0.022 0.000 0.981 696 V HN 0.532 nan 8.190 nan 0.000 0.478 697 P HA 0.176 nan 4.420 nan 0.000 0.278 697 P C -0.786 176.433 177.300 -0.134 0.000 1.266 697 P CA -0.582 62.514 63.100 -0.007 0.000 0.807 697 P CB 0.758 32.530 31.700 0.120 0.000 1.094 698 D N 1.213 121.562 120.400 -0.085 0.000 2.344 698 D HA 0.118 4.758 4.640 0.000 0.000 0.253 698 D C 0.452 176.534 176.300 -0.363 0.000 1.255 698 D CA 0.101 54.019 54.000 -0.137 0.000 0.894 698 D CB 0.055 40.845 40.800 -0.017 0.000 1.067 698 D HN 0.192 nan 8.370 nan 0.000 0.492 699 M N 3.564 122.765 119.600 -0.665 0.000 2.493 699 M HA 0.058 4.538 4.480 0.000 0.000 0.244 699 M C -0.086 175.785 176.300 -0.715 0.000 1.182 699 M CA -0.589 53.821 55.300 -1.485 0.000 0.981 699 M CB 0.097 31.898 32.600 -1.332 0.000 1.551 699 M HN 0.338 nan 8.290 nan 0.000 0.476 700 Y N 1.146 121.251 120.300 -0.325 0.000 2.526 700 Y HA 0.281 4.831 4.550 -0.000 0.000 0.330 700 Y C 1.287 177.245 175.900 0.096 0.000 1.156 700 Y CA 1.517 59.569 58.100 -0.080 0.000 1.419 700 Y CB 0.510 38.949 38.460 -0.035 0.000 1.250 700 Y HN 0.541 nan 8.280 nan 0.000 0.540 701 G N 3.382 111.969 108.800 -0.355 0.000 2.179 701 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 701 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 701 G C -0.237 174.772 174.900 0.183 0.000 0.977 701 G CA -0.090 44.960 45.100 -0.083 0.000 0.641 701 G HN 0.611 nan 8.290 nan 0.000 0.533 702 W N 2.304 123.565 121.300 -0.065 0.000 2.170 702 W HA 0.506 5.166 4.660 0.000 0.000 0.342 702 W C 1.468 177.966 176.519 -0.036 0.000 1.294 702 W CA 0.268 57.600 57.345 -0.020 0.000 1.246 702 W CB -0.000 29.466 29.460 0.011 0.000 1.156 702 W HN 0.424 nan 8.180 nan 0.000 0.572 703 T N -0.694 113.946 114.554 0.143 0.000 2.828 703 T HA 0.165 4.515 4.350 0.000 0.000 0.290 703 T C 1.234 175.982 174.700 0.081 0.000 1.019 703 T CA -0.588 61.547 62.100 0.058 0.000 1.031 703 T CB 1.207 70.070 68.868 -0.009 0.000 1.001 703 T HN 0.503 nan 8.240 nan 0.000 0.531 704 K N 0.217 120.611 120.400 -0.010 0.000 2.044 704 K HA -0.207 4.113 4.320 0.000 0.000 0.210 704 K C 2.299 178.881 176.600 -0.030 0.000 1.049 704 K CA 1.876 58.108 56.287 -0.092 0.000 0.927 704 K CB -0.159 32.147 32.500 -0.323 0.000 0.713 704 K HN 0.839 nan 8.250 nan 0.000 0.443 705 E N -0.532 119.635 120.200 -0.054 0.000 2.072 705 E HA -0.151 4.199 4.350 0.000 0.000 0.191 705 E C 1.643 178.223 176.600 -0.034 0.000 0.985 705 E CA 1.536 57.906 56.400 -0.049 0.000 0.801 705 E CB 0.069 29.728 29.700 -0.068 0.000 0.750 705 E HN 0.316 nan 8.360 nan 0.000 0.452 706 T N 0.957 115.493 114.554 -0.030 0.000 2.684 706 T HA -0.199 4.151 4.350 0.000 0.000 0.267 706 T C 1.883 176.618 174.700 0.059 0.000 1.036 706 T CA 1.619 63.665 62.100 -0.091 0.000 1.148 706 T CB -0.385 68.360 68.868 -0.205 0.000 0.863 706 T HN 0.340 nan 8.240 nan 0.000 0.436 707 A N 1.485 124.483 122.820 0.297 0.000 1.865 707 A HA -0.188 4.132 4.320 0.000 0.000 0.217 707 A C 2.198 179.911 177.584 0.215 0.000 1.191 707 A CA 2.019 54.305 52.037 0.414 0.000 0.623 707 A CB -0.751 18.497 19.000 0.412 0.000 0.826 707 A HN 0.581 nan 8.150 nan 0.000 0.444 708 E N -0.898 119.401 120.200 0.165 0.000 2.118 708 E HA -0.145 4.205 4.350 0.000 0.000 0.195 708 E C 2.104 178.652 176.600 -0.087 0.000 0.992 708 E CA 1.772 58.223 56.400 0.085 0.000 0.804 708 E CB -0.262 29.484 29.700 0.078 0.000 0.741 708 E HN 0.683 nan 8.360 nan 0.000 0.458 709 T N 1.126 115.567 114.554 -0.190 0.000 2.777 709 T HA -0.132 4.218 4.350 0.000 0.000 0.266 709 T C 1.824 176.057 174.700 -0.779 0.000 1.040 709 T CA 0.747 62.552 62.100 -0.492 0.000 1.141 709 T CB -0.194 68.371 68.868 -0.505 0.000 0.868 709 T HN 0.055 nan 8.240 nan 0.000 0.444 710 L N 1.448 122.440 121.223 -0.385 0.000 2.083 710 L HA 0.102 4.442 4.340 0.000 0.000 0.209 710 L C 2.618 179.461 176.870 -0.045 0.000 1.083 710 L CA 1.565 56.333 54.840 -0.120 0.000 0.752 710 L CB -0.878 41.338 42.059 0.263 0.000 0.899 710 L HN 0.230 nan 8.230 nan 0.000 0.433 711 A N -0.656 122.130 122.820 -0.057 0.000 1.908 711 A HA -0.288 4.032 4.320 0.000 0.000 0.218 711 A C 2.464 180.016 177.584 -0.052 0.000 1.181 711 A CA 2.082 54.104 52.037 -0.025 0.000 0.627 711 A CB -0.644 18.344 19.000 -0.020 0.000 0.818 711 A HN 0.470 nan 8.150 nan 0.000 0.445 712 K N -1.365 118.932 120.400 -0.172 0.000 2.147 712 K HA -0.168 4.152 4.320 0.000 0.000 0.205 712 K C 1.739 178.335 176.600 -0.007 0.000 1.049 712 K CA 1.377 57.578 56.287 -0.144 0.000 0.936 712 K CB -0.192 32.159 32.500 -0.248 0.000 0.722 712 K HN 0.745 nan 8.250 nan 0.000 0.446 713 W N 0.080 121.403 121.300 0.039 0.000 2.476 713 W HA -0.006 4.654 4.660 -0.000 0.000 0.281 713 W C 1.492 178.029 176.519 0.031 0.000 1.230 713 W CA 0.490 57.855 57.345 0.033 0.000 1.287 713 W CB -0.241 29.240 29.460 0.035 0.000 1.108 713 W HN 0.043 nan 8.180 nan 0.000 0.567 714 L N -0.293 121.069 121.223 0.232 0.000 2.966 714 L HA 0.169 4.509 4.340 0.000 0.000 0.262 714 L C 0.220 177.142 176.870 0.087 0.000 1.165 714 L CA 0.070 54.997 54.840 0.146 0.000 0.978 714 L CB -0.077 42.067 42.059 0.142 0.000 1.337 714 L HN -0.085 nan 8.230 nan 0.000 0.563 715 N N 1.601 120.342 118.700 0.069 0.000 2.471 715 N HA -0.158 4.583 4.740 0.000 0.000 0.286 715 N C -1.080 174.444 175.510 0.022 0.000 1.327 715 N CA 0.159 53.231 53.050 0.037 0.000 0.657 715 N CB -0.358 38.150 38.487 0.036 0.000 0.901 715 N HN 0.179 nan 8.380 nan 0.000 0.531 716 I N 1.385 121.960 120.570 0.008 0.000 2.722 716 I HA 0.224 4.394 4.170 0.000 0.000 0.295 716 I C 0.017 176.116 176.117 -0.031 0.000 1.161 716 I CA -0.662 60.633 61.300 -0.008 0.000 1.032 716 I CB 1.961 39.958 38.000 -0.004 0.000 1.244 716 I HN 0.228 nan 8.210 nan 0.000 0.421 717 E N 5.028 125.201 120.200 -0.046 0.000 2.283 717 E HA 0.504 4.854 4.350 0.000 0.000 0.278 717 E C -1.622 174.902 176.600 -0.127 0.000 1.027 717 E CA -0.581 55.778 56.400 -0.068 0.000 0.843 717 E CB 1.201 30.867 29.700 -0.056 0.000 1.062 717 E HN 0.343 nan 8.360 nan 0.000 0.401 718 L N 3.657 124.765 121.223 -0.190 0.000 2.346 718 L HA 0.345 4.685 4.340 0.000 0.000 0.274 718 L C -0.355 176.217 176.870 -0.495 0.000 1.007 718 L CA -0.171 54.426 54.840 -0.404 0.000 0.818 718 L CB 1.901 43.614 42.059 -0.576 0.000 1.284 718 L HN 0.560 nan 8.230 nan 0.000 0.424 719 E N 2.878 122.758 120.200 -0.534 0.000 2.518 719 E HA 0.347 4.697 4.350 0.000 0.000 0.240 719 E C -1.370 175.028 176.600 -0.336 0.000 0.996 719 E CA -0.499 55.694 56.400 -0.346 0.000 0.768 719 E CB 0.553 30.153 29.700 -0.166 0.000 1.329 719 E HN 0.311 nan 8.360 nan 0.000 0.408 720 F N 1.881 121.823 119.950 -0.012 0.000 2.418 720 F HA 0.323 4.850 4.527 0.000 0.000 0.341 720 F C 0.847 176.640 175.800 -0.012 0.000 1.120 720 F CA 0.038 58.030 58.000 -0.013 0.000 1.232 720 F CB 0.821 39.814 39.000 -0.011 0.000 1.175 720 F HN 0.349 nan 8.300 nan 0.000 0.569 721 Q N 0.371 120.271 119.800 0.167 0.000 2.462 721 Q HA 0.615 4.955 4.340 0.000 0.000 0.285 721 Q C -0.171 175.871 176.000 0.071 0.000 1.035 721 Q CA -0.699 55.157 55.803 0.088 0.000 0.799 721 Q CB 2.823 31.587 28.738 0.044 0.000 1.452 721 Q HN 1.007 nan 8.270 nan 0.000 0.404 722 G N 0.876 109.704 108.800 0.045 0.000 2.698 722 G HA2 -0.130 3.830 3.960 0.000 0.000 0.225 722 G HA3 -0.130 3.830 3.960 0.000 0.000 0.225 722 G C -0.981 173.932 174.900 0.022 0.000 1.345 722 G CA -0.205 44.913 45.100 0.030 0.000 0.871 722 G HN 0.609 nan 8.290 nan 0.000 0.540 723 S N -0.241 115.467 115.700 0.013 0.000 2.532 723 S HA 0.950 5.420 4.470 0.000 0.000 0.299 723 S C 0.605 175.205 174.600 -0.000 0.000 1.105 723 S CA 1.169 59.372 58.200 0.004 0.000 1.018 723 S CB 1.122 64.325 63.200 0.004 0.000 1.021 723 S HN 2.738 nan 8.310 nan 0.000 0.483 724 G N 2.617 111.412 108.800 -0.009 0.000 2.350 724 G HA2 0.135 4.095 3.960 0.000 0.000 0.085 724 G HA3 0.135 4.095 3.960 0.000 0.000 0.085 724 G C 0.292 175.179 174.900 -0.021 0.000 1.159 724 G CA 0.477 45.570 45.100 -0.012 0.000 1.146 724 G HN 0.978 nan 8.290 nan 0.000 0.449 725 S N -1.229 114.456 115.700 -0.025 0.000 2.930 725 S HA 0.448 4.918 4.470 0.000 0.000 0.253 725 S C 0.695 175.275 174.600 -0.035 0.000 1.083 725 S CA 1.885 60.067 58.200 -0.029 0.000 0.836 725 S CB 0.149 63.337 63.200 -0.021 0.000 0.814 725 S HN 1.720 nan 8.310 nan 0.000 0.467 726 T N -0.177 114.351 114.554 -0.043 0.000 2.864 726 T HA 0.674 5.024 4.350 0.000 0.000 0.299 726 T C -0.632 174.018 174.700 -0.083 0.000 1.166 726 T CA -0.684 61.385 62.100 -0.051 0.000 1.007 726 T CB 1.215 70.043 68.868 -0.066 0.000 1.219 726 T HN -0.020 nan 8.240 nan 0.000 0.506 727 V N 2.661 122.536 119.914 -0.065 0.000 2.694 727 V HA 0.089 4.209 4.120 0.000 0.000 0.306 727 V C 0.787 176.702 176.094 -0.298 0.000 1.054 727 V CA 0.402 62.645 62.300 -0.094 0.000 1.161 727 V CB 0.316 32.113 31.823 -0.043 0.000 0.916 727 V HN 0.929 nan 8.190 nan 0.000 0.490 728 Q N 3.022 122.720 119.800 -0.170 0.000 2.140 728 Q HA 0.327 4.667 4.340 0.000 0.000 0.227 728 Q C 0.173 176.247 176.000 0.123 0.000 0.798 728 Q CA 0.026 55.761 55.803 -0.113 0.000 0.987 728 Q CB 1.422 30.158 28.738 -0.004 0.000 1.161 728 Q HN 0.786 nan 8.270 nan 0.000 0.480 729 K N 1.228 121.660 120.400 0.054 0.000 2.589 729 K HA 0.174 4.494 4.320 0.000 0.000 0.265 729 K C -1.730 174.868 176.600 -0.003 0.000 0.935 729 K CA -0.102 56.218 56.287 0.054 0.000 0.850 729 K CB 1.633 34.158 32.500 0.041 0.000 1.372 729 K HN 0.003 nan 8.250 nan 0.000 0.420 730 Q N 2.527 122.316 119.800 -0.018 0.000 2.394 730 Q HA 0.270 4.610 4.340 0.000 0.000 0.273 730 Q C -0.169 175.804 176.000 -0.045 0.000 1.089 730 Q CA -0.781 54.990 55.803 -0.054 0.000 0.812 730 Q CB 2.105 30.788 28.738 -0.091 0.000 1.353 730 Q HN 0.686 nan 8.270 nan 0.000 0.438 731 D N 1.236 121.604 120.400 -0.053 0.000 2.234 731 D HA -0.035 4.605 4.640 0.000 0.000 0.205 731 D C 0.301 176.577 176.300 -0.041 0.000 0.962 731 D CA 0.351 54.325 54.000 -0.044 0.000 0.855 731 D CB 0.219 40.991 40.800 -0.048 0.000 0.951 731 D HN 0.263 nan 8.370 nan 0.000 0.500 732 V N 1.489 121.373 119.914 -0.049 0.000 2.394 732 V HA 0.220 4.340 4.120 0.000 0.000 0.282 732 V C 0.552 176.619 176.094 -0.045 0.000 1.031 732 V CA -0.990 61.284 62.300 -0.043 0.000 0.881 732 V CB 1.427 33.225 31.823 -0.043 0.000 0.982 732 V HN 0.062 nan 8.190 nan 0.000 0.451 733 R N 3.399 123.878 120.500 -0.035 0.000 2.623 733 R HA 0.403 4.743 4.340 0.000 0.000 0.271 733 R C 0.411 176.689 176.300 -0.037 0.000 1.043 733 R CA 0.019 56.099 56.100 -0.034 0.000 1.083 733 R CB 0.519 30.804 30.300 -0.025 0.000 0.974 733 R HN 0.889 nan 8.270 nan 0.000 0.436 734 A N 3.851 126.646 122.820 -0.042 0.000 2.511 734 A HA 0.093 4.413 4.320 0.000 0.000 0.242 734 A C 0.259 177.830 177.584 -0.021 0.000 1.069 734 A CA 0.141 52.154 52.037 -0.041 0.000 0.763 734 A CB 0.132 19.104 19.000 -0.046 0.000 1.001 734 A HN 1.080 nan 8.150 nan 0.000 0.498 735 N N -0.538 118.155 118.700 -0.012 0.000 2.997 735 N HA -0.126 4.614 4.740 0.000 0.000 0.214 735 N C -0.143 175.366 175.510 -0.001 0.000 0.904 735 N CA 1.266 54.316 53.050 -0.001 0.000 1.021 735 N CB -1.715 36.772 38.487 -0.001 0.000 1.040 735 N HN 0.751 nan 8.380 nan 0.000 0.573 736 T N 1.428 115.978 114.554 -0.007 0.000 2.916 736 T HA 0.441 4.792 4.350 0.000 0.000 0.303 736 T C 0.914 175.615 174.700 0.002 0.000 1.025 736 T CA 0.293 62.390 62.100 -0.005 0.000 1.142 736 T CB 1.344 70.205 68.868 -0.011 0.000 0.947 736 T HN 0.370 nan 8.240 nan 0.000 0.544 737 A N 2.879 125.701 122.820 0.004 0.000 2.546 737 A HA 0.207 4.527 4.320 0.000 0.000 0.243 737 A C 1.292 178.881 177.584 0.009 0.000 1.063 737 A CA -0.269 51.773 52.037 0.008 0.000 0.757 737 A CB -0.372 18.632 19.000 0.007 0.000 0.991 737 A HN 1.033 nan 8.150 nan 0.000 0.503 738 I N 1.454 122.033 120.570 0.016 0.000 3.419 738 I HA -0.052 4.118 4.170 0.000 0.000 0.286 738 I C 2.237 178.365 176.117 0.019 0.000 1.268 738 I CA 0.496 61.808 61.300 0.020 0.000 1.414 738 I CB -0.100 37.921 38.000 0.034 0.000 1.074 738 I HN 0.925 nan 8.210 nan 0.000 0.457 739 K N 0.663 121.073 120.400 0.016 0.000 2.127 739 K HA -0.246 4.074 4.320 0.000 0.000 0.208 739 K C 0.476 177.083 176.600 0.012 0.000 1.047 739 K CA 1.956 58.252 56.287 0.015 0.000 0.927 739 K CB 0.037 32.544 32.500 0.012 0.000 0.716 739 K HN 0.358 nan 8.250 nan 0.000 0.450 740 D N -0.098 120.307 120.400 0.008 0.000 2.469 740 D HA 0.106 4.746 4.640 0.000 0.000 0.215 740 D C 0.143 176.444 176.300 0.002 0.000 1.154 740 D CA -0.179 53.824 54.000 0.005 0.000 0.832 740 D CB 0.454 41.256 40.800 0.002 0.000 1.008 740 D HN 0.038 nan 8.370 nan 0.000 0.506 741 I N 0.940 121.511 120.570 0.003 0.000 2.779 741 I HA 0.092 4.262 4.170 0.000 0.000 0.285 741 I C 1.409 177.525 176.117 -0.002 0.000 1.134 741 I CA 0.570 61.868 61.300 -0.003 0.000 1.398 741 I CB 1.434 39.432 38.000 -0.003 0.000 1.404 741 I HN -0.112 nan 8.210 nan 0.000 0.587 742 K N 2.538 122.932 120.400 -0.010 0.000 2.770 742 K HA 0.191 4.511 4.320 0.000 0.000 0.195 742 K C 0.315 176.901 176.600 -0.024 0.000 1.515 742 K CA -0.026 56.254 56.287 -0.012 0.000 1.199 742 K CB 1.016 33.510 32.500 -0.010 0.000 1.681 742 K HN 0.489 nan 8.250 nan 0.000 0.586 743 K N 1.392 121.772 120.400 -0.033 0.000 2.324 743 K HA 0.500 4.821 4.320 0.000 0.000 0.253 743 K C -1.416 175.146 176.600 -0.062 0.000 0.932 743 K CA -0.589 55.668 56.287 -0.050 0.000 0.799 743 K CB 1.544 34.016 32.500 -0.046 0.000 1.154 743 K HN 0.031 nan 8.250 nan 0.000 0.425 744 I N 1.681 122.197 120.570 -0.090 0.000 2.769 744 I HA 0.307 4.477 4.170 0.000 0.000 0.298 744 I C -0.924 175.104 176.117 -0.148 0.000 1.128 744 I CA -0.729 60.507 61.300 -0.106 0.000 1.031 744 I CB 2.763 40.700 38.000 -0.105 0.000 1.235 744 I HN 0.544 nan 8.210 nan 0.000 0.423 745 T N 5.996 120.471 114.554 -0.132 0.000 2.879 745 T HA 0.680 5.030 4.350 0.000 0.000 0.290 745 T C -0.616 174.013 174.700 -0.118 0.000 0.993 745 T CA -0.547 61.469 62.100 -0.141 0.000 0.975 745 T CB 1.363 70.175 68.868 -0.092 0.000 0.981 745 T HN 0.242 nan 8.240 nan 0.000 0.439 746 L N 1.932 123.076 121.223 -0.132 0.000 2.354 746 L HA 0.747 5.087 4.340 0.000 0.000 0.264 746 L C 0.021 176.899 176.870 0.013 0.000 1.008 746 L CA -1.012 53.793 54.840 -0.057 0.000 0.819 746 L CB 2.475 44.509 42.059 -0.040 0.000 1.339 746 L HN 0.560 nan 8.230 nan 0.000 0.420 747 T N 1.525 116.094 114.554 0.025 0.000 2.932 747 T HA 0.700 5.050 4.350 0.000 0.000 0.289 747 T C -0.349 174.373 174.700 0.036 0.000 1.039 747 T CA -0.576 61.547 62.100 0.037 0.000 1.024 747 T CB 1.968 70.850 68.868 0.023 0.000 1.090 747 T HN 0.259 nan 8.240 nan 0.000 0.496 748 L N 0.586 121.829 121.223 0.034 0.000 2.313 748 L HA 0.910 5.250 4.340 0.000 0.000 0.268 748 L C 0.475 177.343 176.870 -0.002 0.000 1.010 748 L CA -0.780 54.067 54.840 0.012 0.000 0.814 748 L CB 2.035 44.105 42.059 0.018 0.000 1.304 748 L HN 0.888 nan 8.230 nan 0.000 0.441 749 G N -0.392 108.397 108.800 -0.018 0.000 2.579 749 G HA2 0.494 4.454 3.960 0.000 0.000 0.292 749 G HA3 0.494 4.454 3.960 0.000 0.000 0.292 749 G C -1.944 172.948 174.900 -0.013 0.000 1.484 749 G CA -0.431 44.664 45.100 -0.009 0.000 0.813 749 G HN 0.579 nan 8.290 nan 0.000 0.515 750 D N 0.000 120.401 120.400 0.001 0.000 6.856 750 D HA 0.000 4.640 4.640 0.000 0.000 0.175 750 D CA 0.000 54.002 54.000 0.003 0.000 0.868 750 D CB 0.000 40.804 40.800 0.007 0.000 0.688 750 D HN 0.000 nan 8.370 nan 0.000 0.683