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 1n3e_1_H DATA FIRST_RESID 703 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTQKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAVL DATA SEQUENCE D 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 703 T HA 0.000 nan 4.350 nan 0.000 0.228 703 T C 0.000 174.393 174.700 -0.512 0.000 1.109 703 T CA 0.000 61.950 62.100 -0.249 0.000 1.349 703 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 704 K N 2.480 122.603 120.400 -0.462 0.000 2.316 704 K HA 0.700 5.020 4.320 -0.000 0.000 0.267 704 K C -1.040 175.308 176.600 -0.421 0.000 1.025 704 K CA -0.536 55.521 56.287 -0.383 0.000 0.896 704 K CB 0.290 32.704 32.500 -0.144 0.000 1.124 704 K HN 0.366 nan 8.250 nan 0.000 0.451 705 Y N 1.555 121.932 120.300 0.129 0.000 2.301 705 Y HA 0.168 4.718 4.550 -0.000 0.000 0.328 705 Y C 1.076 177.077 175.900 0.168 0.000 1.242 705 Y CA -0.684 57.522 58.100 0.176 0.000 1.323 705 Y CB 0.543 39.206 38.460 0.337 0.000 1.266 705 Y HN 0.633 nan 8.280 nan 0.000 0.527 706 N N 2.143 121.049 118.700 0.343 0.000 2.513 706 N HA -0.050 4.690 4.740 -0.000 0.000 0.268 706 N C 0.959 176.617 175.510 0.247 0.000 1.180 706 N CA -0.018 53.171 53.050 0.232 0.000 0.948 706 N CB 0.763 39.355 38.487 0.174 0.000 1.083 706 N HN 0.818 nan 8.380 nan 0.000 0.455 707 K N 3.048 123.532 120.400 0.140 0.000 2.009 707 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 707 K C 1.223 177.775 176.600 -0.079 0.000 1.049 707 K CA 1.698 58.009 56.287 0.039 0.000 0.929 707 K CB 0.018 32.538 32.500 0.033 0.000 0.714 707 K HN 0.545 nan 8.250 nan 0.000 0.440 708 E N -0.084 120.115 120.200 -0.002 0.000 2.097 708 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 708 E C 1.614 178.253 176.600 0.064 0.000 1.000 708 E CA 1.537 57.938 56.400 0.002 0.000 0.804 708 E CB -0.294 29.432 29.700 0.043 0.000 0.740 708 E HN 0.388 nan 8.360 nan 0.000 0.454 709 F N 0.496 120.442 119.950 -0.007 0.000 2.102 709 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 709 F C 1.671 177.504 175.800 0.056 0.000 1.105 709 F CA 1.288 59.306 58.000 0.030 0.000 1.239 709 F CB -0.313 38.712 39.000 0.041 0.000 0.991 709 F HN -0.035 nan 8.300 nan 0.000 0.474 710 L N -0.288 120.825 121.223 -0.183 0.000 2.017 710 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 710 L C 2.574 179.245 176.870 -0.332 0.000 1.073 710 L CA 1.209 55.881 54.840 -0.281 0.000 0.745 710 L CB -0.937 41.147 42.059 0.042 0.000 0.894 710 L HN 0.207 nan 8.230 nan 0.000 0.432 711 L N -1.323 119.582 121.223 -0.530 0.000 1.971 711 L HA -0.312 4.028 4.340 -0.000 0.000 0.215 711 L C 2.668 179.425 176.870 -0.188 0.000 1.072 711 L CA 1.771 56.312 54.840 -0.498 0.000 0.758 711 L CB -0.681 41.086 42.059 -0.486 0.000 0.889 711 L HN 0.197 nan 8.230 nan 0.000 0.433 712 Y N -0.010 120.172 120.300 -0.197 0.000 2.114 712 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 712 Y C 2.348 178.208 175.900 -0.065 0.000 1.165 712 Y CA 1.912 59.960 58.100 -0.087 0.000 1.148 712 Y CB -0.241 38.194 38.460 -0.042 0.000 0.972 712 Y HN 0.082 nan 8.280 nan 0.000 0.504 713 L N 0.619 121.768 121.223 -0.122 0.000 2.141 713 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 713 L C 2.416 179.271 176.870 -0.025 0.000 1.094 713 L CA 1.935 56.700 54.840 -0.126 0.000 0.763 713 L CB -1.333 40.476 42.059 -0.417 0.000 0.908 713 L HN 0.319 nan 8.230 nan 0.000 0.437 714 A N -0.609 122.176 122.820 -0.058 0.000 1.902 714 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 714 A C 2.347 179.926 177.584 -0.009 0.000 1.181 714 A CA 1.515 53.562 52.037 0.017 0.000 0.623 714 A CB -1.499 17.547 19.000 0.076 0.000 0.818 714 A HN 0.498 nan 8.150 nan 0.000 0.443 715 G N -1.361 107.386 108.800 -0.088 0.000 2.433 715 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 715 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 715 G C 1.479 176.300 174.900 -0.132 0.000 1.186 715 G CA 1.107 46.132 45.100 -0.125 0.000 0.779 715 G HN 0.440 nan 8.290 nan 0.000 0.543 716 F N 0.959 120.731 119.950 -0.298 0.000 2.126 716 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 716 F C 2.782 178.539 175.800 -0.073 0.000 1.096 716 F CA 1.370 59.249 58.000 -0.202 0.000 1.255 716 F CB -0.085 38.824 39.000 -0.152 0.000 0.997 716 F HN 0.008 nan 8.300 nan 0.000 0.479 717 V N -0.162 119.853 119.914 0.170 0.000 2.427 717 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 717 V C 1.937 178.040 176.094 0.015 0.000 1.051 717 V CA 2.064 64.456 62.300 0.152 0.000 1.048 717 V CB -0.620 31.386 31.823 0.305 0.000 0.666 717 V HN 0.250 nan 8.190 nan 0.000 0.456 718 D N 0.359 120.749 120.400 -0.018 0.000 2.218 718 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 718 D C 2.030 178.264 176.300 -0.110 0.000 0.976 718 D CA 1.498 55.469 54.000 -0.048 0.000 0.853 718 D CB -0.217 40.555 40.800 -0.047 0.000 0.939 718 D HN 0.490 nan 8.370 nan 0.000 0.481 719 G N 0.060 108.740 108.800 -0.199 0.000 2.518 719 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.213 719 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.213 719 G C 1.085 175.817 174.900 -0.281 0.000 1.226 719 G CA 0.314 45.248 45.100 -0.276 0.000 0.822 719 G HN 0.092 nan 8.290 nan 0.000 0.546 720 D N 0.440 120.604 120.400 -0.393 0.000 2.398 720 D HA 0.198 4.838 4.640 -0.000 0.000 0.210 720 D C 1.378 177.603 176.300 -0.126 0.000 1.094 720 D CA 0.081 53.918 54.000 -0.273 0.000 0.839 720 D CB 0.758 41.342 40.800 -0.360 0.000 0.963 720 D HN 0.264 nan 8.370 nan 0.000 0.506 721 G N -0.014 108.737 108.800 -0.082 0.000 2.563 721 G HA2 0.408 4.368 3.960 -0.000 0.000 0.283 721 G HA3 0.408 4.368 3.960 -0.000 0.000 0.283 721 G C -0.494 174.361 174.900 -0.075 0.000 1.309 721 G CA -0.199 44.865 45.100 -0.061 0.000 1.022 721 G HN 0.053 nan 8.290 nan 0.000 0.501 722 S N -1.273 114.362 115.700 -0.108 0.000 2.562 722 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 722 S C -1.085 173.508 174.600 -0.012 0.000 1.160 722 S CA -0.668 57.499 58.200 -0.055 0.000 0.933 722 S CB 0.794 63.952 63.200 -0.070 0.000 1.100 722 S HN 0.449 nan 8.310 nan 0.000 0.468 723 I N 5.687 126.293 120.570 0.061 0.000 2.328 723 I HA 0.474 4.644 4.170 -0.000 0.000 0.287 723 I C -0.732 175.427 176.117 0.070 0.000 1.012 723 I CA -0.491 60.885 61.300 0.126 0.000 1.195 723 I CB 1.098 39.192 38.000 0.158 0.000 1.350 723 I HN 0.532 nan 8.210 nan 0.000 0.464 724 I N 5.726 126.336 120.570 0.067 0.000 2.474 724 I HA 0.696 4.866 4.170 -0.000 0.000 0.294 724 I C -0.104 176.042 176.117 0.048 0.000 1.005 724 I CA -0.625 60.700 61.300 0.040 0.000 1.113 724 I CB 2.097 40.106 38.000 0.016 0.000 1.289 724 I HN 0.536 nan 8.210 nan 0.000 0.436 725 A N 6.002 128.843 122.820 0.033 0.000 2.353 725 A HA 0.749 5.069 4.320 -0.000 0.000 0.299 725 A C -0.913 176.674 177.584 0.005 0.000 1.089 725 A CA -0.545 51.510 52.037 0.029 0.000 0.736 725 A CB 1.183 20.206 19.000 0.037 0.000 1.195 725 A HN 0.733 nan 8.150 nan 0.000 0.447 726 Q N 1.657 121.457 119.800 -0.001 0.000 2.413 726 Q HA 0.663 5.003 4.340 -0.000 0.000 0.276 726 Q C -1.275 174.705 176.000 -0.033 0.000 1.099 726 Q CA -0.748 55.046 55.803 -0.016 0.000 0.814 726 Q CB 2.602 31.338 28.738 -0.003 0.000 1.379 726 Q HN 0.672 nan 8.270 nan 0.000 0.436 727 I N 1.790 122.330 120.570 -0.051 0.000 2.330 727 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 727 I C -0.500 175.614 176.117 -0.006 0.000 1.025 727 I CA -0.529 60.732 61.300 -0.064 0.000 1.197 727 I CB 0.800 38.703 38.000 -0.163 0.000 1.358 727 I HN 0.287 nan 8.210 nan 0.000 0.467 728 K N 8.144 128.559 120.400 0.025 0.000 2.253 728 K HA 0.359 4.679 4.320 -0.000 0.000 0.277 728 K C -2.416 174.264 176.600 0.133 0.000 1.053 728 K CA -1.688 54.631 56.287 0.052 0.000 0.892 728 K CB 1.052 33.550 32.500 -0.004 0.000 1.102 728 K HN 0.270 nan 8.250 nan 0.000 0.469 729 P HA -0.014 nan 4.420 nan 0.000 0.267 729 P C -0.913 176.445 177.300 0.098 0.000 1.205 729 P CA 0.022 63.253 63.100 0.218 0.000 0.765 729 P CB 0.551 32.373 31.700 0.203 0.000 0.828 730 N N 2.280 121.019 118.700 0.065 0.000 3.270 730 N HA 0.016 4.756 4.740 -0.000 0.000 0.227 730 N C 0.556 176.158 175.510 0.154 0.000 1.071 730 N CA -0.210 52.945 53.050 0.176 0.000 1.073 730 N CB 0.705 39.445 38.487 0.420 0.000 1.633 730 N HN 0.008 nan 8.380 nan 0.000 0.664 731 Q N 0.506 120.329 119.800 0.040 0.000 2.181 731 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 731 Q C 1.712 177.690 176.000 -0.038 0.000 0.980 731 Q CA 2.094 57.890 55.803 -0.012 0.000 0.862 731 Q CB -0.056 28.664 28.738 -0.030 0.000 0.905 731 Q HN 0.788 nan 8.270 nan 0.000 0.429 732 S N -1.006 114.649 115.700 -0.075 0.000 2.402 732 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 732 S C 0.344 174.752 174.600 -0.320 0.000 1.030 732 S CA 0.518 58.580 58.200 -0.229 0.000 1.003 732 S CB -0.522 62.475 63.200 -0.339 0.000 0.813 732 S HN 0.295 nan 8.310 nan 0.000 0.477 733 Y N 2.156 122.410 120.300 -0.076 0.000 2.336 733 Y HA 0.365 4.915 4.550 -0.000 0.000 0.331 733 Y C 1.681 177.470 175.900 -0.185 0.000 1.211 733 Y CA -0.715 57.324 58.100 -0.101 0.000 1.346 733 Y CB 0.536 38.968 38.460 -0.046 0.000 1.271 733 Y HN -0.049 nan 8.280 nan 0.000 0.538 734 K N 1.349 121.662 120.400 -0.144 0.000 2.059 734 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 734 K C 0.574 176.857 176.600 -0.528 0.000 1.050 734 K CA 1.921 57.961 56.287 -0.412 0.000 0.927 734 K CB -0.201 31.926 32.500 -0.622 0.000 0.714 734 K HN 0.653 nan 8.250 nan 0.000 0.447 735 F N 1.045 120.858 119.950 -0.228 0.000 2.645 735 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 735 F C 0.427 176.107 175.800 -0.199 0.000 1.115 735 F CA -0.113 57.695 58.000 -0.320 0.000 1.355 735 F CB 0.529 39.042 39.000 -0.811 0.000 1.026 735 F HN -0.023 nan 8.300 nan 0.000 0.536 736 K N -0.707 119.677 120.400 -0.025 0.000 3.472 736 K HA -0.267 4.053 4.320 -0.000 0.000 0.315 736 K C -0.872 175.545 176.600 -0.305 0.000 1.320 736 K CA 0.859 57.062 56.287 -0.139 0.000 0.962 736 K CB -2.484 29.870 32.500 -0.244 0.000 1.251 736 K HN 0.517 nan 8.250 nan 0.000 0.443 737 H N -0.763 118.368 119.070 0.102 0.000 2.954 737 H HA 0.348 4.904 4.556 -0.000 0.000 0.361 737 H C -0.490 174.761 175.328 -0.128 0.000 1.122 737 H CA -0.733 55.346 56.048 0.051 0.000 1.217 737 H CB 1.887 31.785 29.762 0.227 0.000 1.776 737 H HN 0.124 nan 8.280 nan 0.000 0.533 738 Q N 3.617 123.221 119.800 -0.326 0.000 2.293 738 Q HA 0.368 4.708 4.340 -0.000 0.000 0.261 738 Q C -1.172 174.774 176.000 -0.089 0.000 0.960 738 Q CA -0.839 54.666 55.803 -0.498 0.000 0.882 738 Q CB 1.147 29.263 28.738 -1.036 0.000 1.275 738 Q HN 0.621 nan 8.270 nan 0.000 0.445 739 L N 3.011 124.256 121.223 0.037 0.000 2.315 739 L HA 0.277 4.617 4.340 -0.000 0.000 0.283 739 L C -0.023 176.860 176.870 0.021 0.000 1.089 739 L CA -0.138 54.715 54.840 0.022 0.000 0.833 739 L CB 1.362 43.438 42.059 0.028 0.000 1.170 739 L HN 0.578 nan 8.230 nan 0.000 0.442 740 S N 4.681 120.388 115.700 0.012 0.000 2.482 740 S HA 0.772 5.242 4.470 -0.000 0.000 0.303 740 S C -0.726 173.901 174.600 0.044 0.000 1.091 740 S CA -0.582 57.637 58.200 0.032 0.000 1.057 740 S CB 0.934 64.147 63.200 0.023 0.000 1.031 740 S HN 0.423 nan 8.310 nan 0.000 0.485 741 L N 3.478 124.741 121.223 0.067 0.000 2.386 741 L HA 0.666 5.006 4.340 -0.000 0.000 0.271 741 L C -0.643 176.283 176.870 0.092 0.000 0.993 741 L CA -0.561 54.329 54.840 0.083 0.000 0.819 741 L CB 2.577 44.699 42.059 0.105 0.000 1.294 741 L HN 0.585 nan 8.230 nan 0.000 0.414 742 T N 1.740 116.350 114.554 0.093 0.000 2.991 742 T HA 0.379 4.729 4.350 -0.000 0.000 0.303 742 T C -1.142 173.640 174.700 0.136 0.000 1.015 742 T CA -0.412 61.740 62.100 0.086 0.000 1.007 742 T CB 1.445 70.324 68.868 0.018 0.000 1.034 742 T HN 0.295 nan 8.240 nan 0.000 0.446 743 F N 4.724 124.691 119.950 0.029 0.000 2.404 743 F HA 0.622 5.149 4.527 -0.000 0.000 0.354 743 F C 0.011 175.823 175.800 0.020 0.000 1.122 743 F CA -0.577 57.469 58.000 0.077 0.000 1.080 743 F CB 0.898 39.999 39.000 0.168 0.000 1.131 743 F HN 0.633 nan 8.300 nan 0.000 0.471 744 Q N 4.604 123.994 119.800 -0.683 0.000 2.421 744 Q HA 0.784 5.124 4.340 -0.000 0.000 0.280 744 Q C -2.337 173.354 176.000 -0.515 0.000 1.085 744 Q CA -1.143 54.330 55.803 -0.550 0.000 0.807 744 Q CB 2.591 31.163 28.738 -0.277 0.000 1.405 744 Q HN 0.482 nan 8.270 nan 0.000 0.419 745 V N 1.737 121.512 119.914 -0.232 0.000 2.525 745 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 745 V C -0.678 175.436 176.094 0.033 0.000 1.034 745 V CA -0.484 61.796 62.300 -0.032 0.000 0.863 745 V CB 1.866 33.762 31.823 0.122 0.000 0.999 745 V HN 0.951 nan 8.190 nan 0.000 0.423 746 T N 4.363 118.933 114.554 0.027 0.000 2.902 746 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 746 T C -0.631 174.096 174.700 0.046 0.000 1.009 746 T CA -0.488 61.620 62.100 0.013 0.000 1.051 746 T CB 1.743 70.596 68.868 -0.025 0.000 0.999 746 T HN 0.668 nan 8.240 nan 0.000 0.474 747 Q N 1.018 120.831 119.800 0.022 0.000 2.527 747 Q HA 0.310 4.649 4.340 -0.000 0.000 0.280 747 Q C -1.259 174.733 176.000 -0.013 0.000 0.977 747 Q CA -0.745 55.059 55.803 0.001 0.000 0.837 747 Q CB 1.507 30.238 28.738 -0.012 0.000 1.454 747 Q HN 0.585 nan 8.270 nan 0.000 0.387 748 K N 0.819 121.206 120.400 -0.022 0.000 2.524 748 K HA 0.025 4.345 4.320 -0.000 0.000 0.279 748 K C 0.101 176.703 176.600 0.004 0.000 0.993 748 K CA 0.985 57.268 56.287 -0.007 0.000 1.030 748 K CB 0.460 32.957 32.500 -0.005 0.000 0.891 748 K HN 0.781 nan 8.250 nan 0.000 0.488 749 T N 3.480 118.046 114.554 0.020 0.000 2.822 749 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 749 T C 1.409 176.146 174.700 0.063 0.000 1.064 749 T CA 1.882 64.004 62.100 0.037 0.000 1.131 749 T CB -0.172 68.720 68.868 0.040 0.000 0.858 749 T HN 0.760 nan 8.240 nan 0.000 0.483 750 Q N 0.736 120.578 119.800 0.070 0.000 2.500 750 Q HA 0.066 4.406 4.340 -0.000 0.000 0.213 750 Q C 1.735 177.848 176.000 0.188 0.000 0.974 750 Q CA 0.887 56.761 55.803 0.119 0.000 0.918 750 Q CB -0.152 28.648 28.738 0.105 0.000 0.980 750 Q HN 0.321 nan 8.270 nan 0.000 0.505 751 R N 0.560 121.106 120.500 0.077 0.000 2.546 751 R HA 0.189 4.529 4.340 -0.000 0.000 0.320 751 R C 1.485 177.614 176.300 -0.284 0.000 1.021 751 R CA -0.079 55.963 56.100 -0.096 0.000 1.088 751 R CB 0.267 30.461 30.300 -0.176 0.000 1.278 751 R HN 0.273 nan 8.270 nan 0.000 0.557 752 R N 1.504 121.985 120.500 -0.032 0.000 2.170 752 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 752 R C 1.685 177.989 176.300 0.007 0.000 1.145 752 R CA 1.798 57.897 56.100 -0.002 0.000 0.984 752 R CB -0.390 29.952 30.300 0.070 0.000 0.869 752 R HN 0.461 nan 8.270 nan 0.000 0.455 753 W N -0.091 121.270 121.300 0.101 0.000 2.364 753 W HA -0.220 4.440 4.660 -0.000 0.000 0.281 753 W C 1.345 177.915 176.519 0.085 0.000 1.219 753 W CA 0.349 57.740 57.345 0.077 0.000 1.220 753 W CB -1.044 28.455 29.460 0.065 0.000 1.127 753 W HN 0.092 nan 8.180 nan 0.000 0.556 754 F N 2.022 121.375 119.950 -0.994 0.000 2.113 754 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 754 F C 2.512 178.058 175.800 -0.423 0.000 1.103 754 F CA 2.093 59.497 58.000 -0.993 0.000 1.248 754 F CB -0.655 37.576 39.000 -1.281 0.000 0.999 754 F HN -0.286 nan 8.300 nan 0.000 0.475 755 L N -0.013 121.150 121.223 -0.100 0.000 2.083 755 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 755 L C 2.074 178.892 176.870 -0.087 0.000 1.083 755 L CA 1.388 56.193 54.840 -0.058 0.000 0.752 755 L CB -0.911 41.182 42.059 0.057 0.000 0.899 755 L HN 0.131 nan 8.230 nan 0.000 0.433 756 D N 0.132 120.516 120.400 -0.026 0.000 2.178 756 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 756 D C 2.146 178.421 176.300 -0.041 0.000 0.980 756 D CA 0.980 54.993 54.000 0.021 0.000 0.842 756 D CB -0.085 40.768 40.800 0.089 0.000 0.948 756 D HN 0.217 nan 8.370 nan 0.000 0.472 757 K N 1.006 121.337 120.400 -0.114 0.000 2.217 757 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 757 K C 2.159 178.594 176.600 -0.276 0.000 1.051 757 K CA 0.265 56.452 56.287 -0.166 0.000 0.952 757 K CB -0.081 32.312 32.500 -0.179 0.000 0.736 757 K HN 0.201 nan 8.250 nan 0.000 0.453 758 L N 0.590 121.584 121.223 -0.382 0.000 2.072 758 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 758 L C 2.451 179.087 176.870 -0.390 0.000 1.079 758 L CA 0.626 55.182 54.840 -0.474 0.000 0.752 758 L CB -0.384 41.206 42.059 -0.781 0.000 0.906 758 L HN -0.089 nan 8.230 nan 0.000 0.436 759 V N 0.046 119.841 119.914 -0.198 0.000 2.392 759 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 759 V C 2.054 178.142 176.094 -0.011 0.000 1.059 759 V CA 1.859 64.180 62.300 0.035 0.000 1.051 759 V CB -0.555 31.354 31.823 0.143 0.000 0.658 759 V HN 0.457 nan 8.190 nan 0.000 0.455 760 D N -0.312 120.049 120.400 -0.065 0.000 2.123 760 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 760 D C 2.241 178.482 176.300 -0.098 0.000 0.976 760 D CA 1.136 55.099 54.000 -0.061 0.000 0.831 760 D CB -0.114 40.645 40.800 -0.068 0.000 0.974 760 D HN 0.549 nan 8.370 nan 0.000 0.469 761 E N 0.110 120.191 120.200 -0.198 0.000 2.122 761 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 761 E C 2.297 178.822 176.600 -0.124 0.000 0.977 761 E CA 0.258 56.481 56.400 -0.294 0.000 0.820 761 E CB 0.202 29.475 29.700 -0.711 0.000 0.770 761 E HN 0.297 nan 8.360 nan 0.000 0.462 762 I N 0.407 120.903 120.570 -0.123 0.000 2.617 762 I HA -0.045 4.125 4.170 -0.000 0.000 0.256 762 I C 1.616 177.851 176.117 0.197 0.000 1.167 762 I CA 0.774 62.069 61.300 -0.008 0.000 1.469 762 I CB -0.166 37.680 38.000 -0.257 0.000 1.098 762 I HN 0.214 nan 8.210 nan 0.000 0.436 763 G N 1.404 110.265 108.800 0.100 0.000 2.155 763 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 763 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 763 G C 0.074 175.052 174.900 0.130 0.000 0.983 763 G CA 0.460 45.626 45.100 0.109 0.000 0.676 763 G HN 0.365 nan 8.290 nan 0.000 0.528 764 V N -1.731 118.279 119.914 0.159 0.000 3.258 764 V HA 0.887 5.006 4.120 -0.000 0.000 0.299 764 V C 0.568 176.795 176.094 0.221 0.000 1.376 764 V CA 1.214 63.615 62.300 0.168 0.000 1.063 764 V CB 1.731 33.652 31.823 0.163 0.000 1.103 764 V HN 2.429 nan 8.190 nan 0.000 0.451 765 G N 2.001 110.913 108.800 0.186 0.000 2.710 765 G HA2 0.226 4.186 3.960 -0.000 0.000 0.668 765 G HA3 0.226 4.186 3.960 -0.000 0.000 0.668 765 G C -1.327 173.693 174.900 0.200 0.000 1.320 765 G CA 0.562 45.715 45.100 0.089 0.000 0.860 765 G HN 2.479 nan 8.290 nan 0.000 0.538 766 Y N -3.980 116.228 120.300 -0.152 0.000 2.689 766 Y HA 0.708 5.258 4.550 -0.000 0.000 0.333 766 Y C -0.543 175.327 175.900 -0.051 0.000 1.208 766 Y CA -1.373 56.709 58.100 -0.030 0.000 1.055 766 Y CB 0.805 39.249 38.460 -0.026 0.000 1.304 766 Y HN 0.936 nan 8.280 nan 0.000 0.455 767 V N 3.230 123.203 119.914 0.098 0.000 2.394 767 V HA 0.626 4.746 4.120 -0.000 0.000 0.282 767 V C -0.269 175.883 176.094 0.096 0.000 1.031 767 V CA -0.567 61.749 62.300 0.027 0.000 0.881 767 V CB 0.942 32.823 31.823 0.096 0.000 0.982 767 V HN 0.851 nan 8.190 nan 0.000 0.451 768 R N 2.542 123.043 120.500 0.002 0.000 2.732 768 R HA 0.740 5.080 4.340 -0.000 0.000 0.278 768 R C -0.953 175.373 176.300 0.045 0.000 0.976 768 R CA -0.698 55.454 56.100 0.086 0.000 0.963 768 R CB 1.529 31.887 30.300 0.096 0.000 1.150 768 R HN 0.541 nan 8.270 nan 0.000 0.478 769 D N 1.151 121.585 120.400 0.057 0.000 2.308 769 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 769 D C -0.741 175.579 176.300 0.033 0.000 1.059 769 D CA -0.846 53.179 54.000 0.042 0.000 0.830 769 D CB 1.232 42.061 40.800 0.049 0.000 1.161 769 D HN 0.779 nan 8.370 nan 0.000 0.494 770 R N 3.010 123.524 120.500 0.023 0.000 2.795 770 R HA 0.571 4.911 4.340 -0.000 0.000 0.320 770 R C 0.812 177.121 176.300 0.016 0.000 1.223 770 R CA -0.390 55.721 56.100 0.018 0.000 1.305 770 R CB 0.249 30.555 30.300 0.011 0.000 1.318 770 R HN 0.524 nan 8.270 nan 0.000 0.636 771 G N 1.302 110.114 108.800 0.020 0.000 2.662 771 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.236 771 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.236 771 G C 0.706 175.617 174.900 0.019 0.000 1.212 771 G CA 0.089 45.200 45.100 0.018 0.000 0.968 771 G HN 0.524 nan 8.290 nan 0.000 0.576 772 S N -0.314 115.395 115.700 0.015 0.000 2.555 772 S HA 0.466 4.936 4.470 -0.000 0.000 0.230 772 S C 0.784 175.392 174.600 0.013 0.000 0.978 772 S CA 1.419 59.629 58.200 0.015 0.000 0.934 772 S CB 0.175 63.382 63.200 0.011 0.000 0.766 772 S HN 1.476 nan 8.310 nan 0.000 0.533 773 V N 0.383 120.303 119.914 0.010 0.000 3.040 773 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 773 V C -0.393 175.706 176.094 0.009 0.000 1.115 773 V CA -0.665 61.638 62.300 0.006 0.000 0.998 773 V CB 2.360 34.181 31.823 -0.003 0.000 1.042 773 V HN 0.347 nan 8.190 nan 0.000 0.433 774 S N 0.992 116.696 115.700 0.007 0.000 2.661 774 S HA 0.751 5.221 4.470 -0.000 0.000 0.285 774 S C -1.778 172.819 174.600 -0.004 0.000 1.138 774 S CA -0.813 57.392 58.200 0.009 0.000 0.855 774 S CB 2.108 65.322 63.200 0.023 0.000 1.136 774 S HN 0.861 nan 8.310 nan 0.000 0.484 775 D N 0.286 120.672 120.400 -0.023 0.000 2.934 775 D HA 0.324 4.964 4.640 -0.000 0.000 0.230 775 D C -1.657 174.590 176.300 -0.088 0.000 1.204 775 D CA -0.465 53.503 54.000 -0.054 0.000 0.873 775 D CB 1.123 41.860 40.800 -0.105 0.000 1.645 775 D HN 0.460 nan 8.370 nan 0.000 0.502 776 Y N 2.376 122.581 120.300 -0.157 0.000 2.335 776 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 776 Y C -1.287 174.438 175.900 -0.292 0.000 1.094 776 Y CA -0.249 57.730 58.100 -0.202 0.000 1.253 776 Y CB 0.368 38.745 38.460 -0.138 0.000 1.203 776 Y HN 0.277 nan 8.280 nan 0.000 0.508 777 I N 7.352 127.186 120.570 -1.227 0.000 2.466 777 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 777 I C -1.322 174.246 176.117 -0.915 0.000 1.026 777 I CA -1.140 59.578 61.300 -0.971 0.000 1.078 777 I CB 1.778 39.237 38.000 -0.903 0.000 1.249 777 I HN 0.684 nan 8.210 nan 0.000 0.429 778 L N 5.639 126.601 121.223 -0.435 0.000 2.372 778 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 778 L C 0.012 176.904 176.870 0.037 0.000 0.989 778 L CA 0.171 54.935 54.840 -0.127 0.000 0.841 778 L CB 1.707 43.815 42.059 0.080 0.000 1.225 778 L HN 0.639 nan 8.230 nan 0.000 0.414 779 S N 1.538 117.279 115.700 0.068 0.000 2.593 779 S HA 0.149 4.619 4.470 -0.000 0.000 0.235 779 S C 0.268 174.939 174.600 0.118 0.000 1.059 779 S CA -0.286 57.974 58.200 0.100 0.000 0.953 779 S CB 0.436 63.694 63.200 0.096 0.000 0.897 779 S HN 0.604 nan 8.310 nan 0.000 0.507 780 E N 1.984 122.256 120.200 0.121 0.000 2.463 780 E HA -0.016 4.334 4.350 -0.000 0.000 0.248 780 E C 0.610 177.289 176.600 0.132 0.000 1.106 780 E CA -0.230 56.240 56.400 0.118 0.000 0.946 780 E CB 0.256 30.024 29.700 0.114 0.000 0.971 780 E HN 0.134 nan 8.360 nan 0.000 0.478 781 I N 4.819 125.465 120.570 0.126 0.000 2.121 781 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 781 I C 2.288 178.499 176.117 0.157 0.000 1.047 781 I CA 1.831 63.214 61.300 0.138 0.000 1.308 781 I CB -0.518 37.551 38.000 0.115 0.000 1.015 781 I HN 0.439 nan 8.210 nan 0.000 0.410 782 K N 0.983 121.459 120.400 0.127 0.000 1.985 782 K HA -0.097 4.222 4.320 -0.000 0.000 0.210 782 K C -0.651 176.053 176.600 0.175 0.000 1.047 782 K CA 1.872 58.234 56.287 0.124 0.000 0.932 782 K CB -1.570 30.982 32.500 0.087 0.000 0.716 782 K HN 0.251 nan 8.250 nan 0.000 0.439 783 P HA -0.134 nan 4.420 nan 0.000 0.221 783 P C 1.455 178.908 177.300 0.254 0.000 1.150 783 P CA 0.891 64.114 63.100 0.205 0.000 0.800 783 P CB 0.029 31.835 31.700 0.177 0.000 0.787 784 L N 0.027 121.387 121.223 0.228 0.000 2.017 784 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 784 L C 2.702 179.713 176.870 0.235 0.000 1.073 784 L CA 1.919 56.904 54.840 0.241 0.000 0.745 784 L CB -1.772 40.410 42.059 0.207 0.000 0.894 784 L HN 0.007 nan 8.230 nan 0.000 0.432 785 H N -0.521 118.633 119.070 0.140 0.000 2.353 785 H HA -0.194 4.362 4.556 -0.000 0.000 0.300 785 H C 2.046 177.433 175.328 0.098 0.000 1.090 785 H CA 1.972 58.080 56.048 0.100 0.000 1.327 785 H CB -0.051 29.761 29.762 0.082 0.000 1.383 785 H HN 0.532 nan 8.280 nan 0.000 0.508 786 N N -0.001 118.875 118.700 0.294 0.000 2.120 786 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 786 N C 1.977 177.625 175.510 0.229 0.000 1.024 786 N CA 1.440 54.638 53.050 0.247 0.000 0.852 786 N CB -0.611 38.021 38.487 0.242 0.000 1.003 786 N HN 0.271 nan 8.380 nan 0.000 0.424 787 F N 0.791 120.821 119.950 0.133 0.000 2.098 787 F HA 0.084 4.611 4.527 -0.000 0.000 0.294 787 F C 1.880 177.630 175.800 -0.084 0.000 1.107 787 F CA 1.139 59.189 58.000 0.083 0.000 1.234 787 F CB -0.505 38.466 39.000 -0.050 0.000 1.002 787 F HN 0.042 nan 8.300 nan 0.000 0.472 788 L N -0.167 120.862 121.223 -0.323 0.000 2.079 788 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 788 L C 2.335 178.977 176.870 -0.379 0.000 1.081 788 L CA 1.821 56.394 54.840 -0.445 0.000 0.752 788 L CB -1.213 40.720 42.059 -0.210 0.000 0.896 788 L HN 0.206 nan 8.230 nan 0.000 0.433 789 T N -0.739 113.630 114.554 -0.308 0.000 2.699 789 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 789 T C 1.817 176.391 174.700 -0.209 0.000 1.036 789 T CA 1.506 63.455 62.100 -0.252 0.000 1.147 789 T CB -0.185 68.577 68.868 -0.177 0.000 0.862 789 T HN 0.461 nan 8.240 nan 0.000 0.446 790 Q N -0.307 119.385 119.800 -0.181 0.000 2.331 790 Q HA 0.190 4.530 4.340 -0.000 0.000 0.203 790 Q C 2.101 178.000 176.000 -0.168 0.000 0.944 790 Q CA 0.469 56.210 55.803 -0.104 0.000 0.892 790 Q CB -0.067 28.724 28.738 0.088 0.000 0.983 790 Q HN 0.336 nan 8.270 nan 0.000 0.482 791 L N 0.470 121.468 121.223 -0.375 0.000 2.249 791 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 791 L C 2.347 179.065 176.870 -0.255 0.000 1.090 791 L CA 1.123 55.764 54.840 -0.332 0.000 0.802 791 L CB -0.217 41.417 42.059 -0.707 0.000 0.947 791 L HN 0.100 nan 8.230 nan 0.000 0.453 792 Q N 0.607 120.226 119.800 -0.302 0.000 2.156 792 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 792 Q C -0.638 175.184 176.000 -0.297 0.000 0.995 792 Q CA 2.624 58.276 55.803 -0.253 0.000 0.877 792 Q CB -1.391 27.205 28.738 -0.237 0.000 0.920 792 Q HN 0.358 nan 8.270 nan 0.000 0.416 793 P HA -0.067 nan 4.420 nan 0.000 0.226 793 P C 0.301 177.190 177.300 -0.685 0.000 1.153 793 P CA 1.002 63.704 63.100 -0.663 0.000 0.777 793 P CB -0.184 30.937 31.700 -0.965 0.000 0.794 794 F N -2.182 117.717 119.950 -0.084 0.000 2.720 794 F HA 0.219 4.746 4.527 -0.000 0.000 0.301 794 F C 1.118 176.877 175.800 -0.067 0.000 1.103 794 F CA -0.605 57.353 58.000 -0.070 0.000 1.291 794 F CB -0.741 38.214 39.000 -0.075 0.000 1.086 794 F HN -0.262 nan 8.300 nan 0.000 0.592 795 L N 1.248 122.492 121.223 0.034 0.000 2.456 795 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 795 L C 1.213 178.081 176.870 -0.003 0.000 1.189 795 L CA 0.433 55.280 54.840 0.012 0.000 0.846 795 L CB 0.780 42.826 42.059 -0.021 0.000 1.111 795 L HN 0.130 nan 8.230 nan 0.000 0.475 796 K N 2.262 122.662 120.400 -0.001 0.000 2.424 796 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 796 K C 1.485 178.074 176.600 -0.018 0.000 1.279 796 K CA 0.207 56.487 56.287 -0.011 0.000 0.918 796 K CB 0.409 32.904 32.500 -0.007 0.000 1.287 796 K HN 0.475 nan 8.250 nan 0.000 0.502 797 L N 0.737 121.950 121.223 -0.018 0.000 2.354 797 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 797 L C 1.106 177.966 176.870 -0.015 0.000 1.091 797 L CA 0.884 55.712 54.840 -0.021 0.000 0.828 797 L CB 0.162 42.204 42.059 -0.029 0.000 0.973 797 L HN -0.017 nan 8.230 nan 0.000 0.461 798 K N -0.483 119.914 120.400 -0.005 0.000 2.537 798 K HA 0.083 4.403 4.320 -0.000 0.000 0.206 798 K C 1.304 177.903 176.600 -0.002 0.000 1.041 798 K CA -0.142 56.148 56.287 0.006 0.000 1.090 798 K CB 0.698 33.218 32.500 0.034 0.000 0.833 798 K HN 0.101 nan 8.250 nan 0.000 0.493 799 Q N 1.569 121.356 119.800 -0.023 0.000 2.079 799 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 799 Q C 1.318 177.287 176.000 -0.052 0.000 0.974 799 Q CA 1.531 57.306 55.803 -0.046 0.000 0.840 799 Q CB 0.294 28.998 28.738 -0.058 0.000 0.898 799 Q HN 0.186 nan 8.270 nan 0.000 0.430 800 K N 0.135 120.508 120.400 -0.045 0.000 2.002 800 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 800 K C 2.220 178.794 176.600 -0.045 0.000 1.048 800 K CA 1.629 57.885 56.287 -0.053 0.000 0.930 800 K CB -0.113 32.359 32.500 -0.047 0.000 0.714 800 K HN 0.363 nan 8.250 nan 0.000 0.438 801 Q N 0.539 120.326 119.800 -0.021 0.000 2.170 801 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 801 Q C 1.981 177.983 176.000 0.002 0.000 0.976 801 Q CA 1.610 57.411 55.803 -0.003 0.000 0.858 801 Q CB -0.461 28.288 28.738 0.017 0.000 0.907 801 Q HN 0.273 nan 8.270 nan 0.000 0.433 802 A N 1.955 124.770 122.820 -0.007 0.000 1.898 802 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 802 A C 1.967 179.517 177.584 -0.058 0.000 1.181 802 A CA 1.384 53.409 52.037 -0.020 0.000 0.620 802 A CB -0.452 18.520 19.000 -0.047 0.000 0.819 802 A HN 0.328 nan 8.150 nan 0.000 0.442 803 N N 0.189 118.843 118.700 -0.076 0.000 2.120 803 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 803 N C 1.671 177.122 175.510 -0.097 0.000 1.024 803 N CA 1.279 54.270 53.050 -0.099 0.000 0.852 803 N CB -0.465 37.957 38.487 -0.109 0.000 1.003 803 N HN 0.508 nan 8.380 nan 0.000 0.424 804 L N 0.221 121.395 121.223 -0.082 0.000 2.017 804 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 804 L C 2.258 179.133 176.870 0.008 0.000 1.073 804 L CA 0.727 55.521 54.840 -0.076 0.000 0.745 804 L CB -0.409 41.627 42.059 -0.040 0.000 0.894 804 L HN -0.036 nan 8.230 nan 0.000 0.432 805 V N -0.356 119.576 119.914 0.030 0.000 2.343 805 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 805 V C 2.420 178.560 176.094 0.077 0.000 1.051 805 V CA 1.307 63.650 62.300 0.072 0.000 1.036 805 V CB -0.356 31.512 31.823 0.075 0.000 0.654 805 V HN 0.262 nan 8.190 nan 0.000 0.451 806 L N 0.092 121.323 121.223 0.013 0.000 2.079 806 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 806 L C 2.369 179.302 176.870 0.104 0.000 1.081 806 L CA 1.949 56.793 54.840 0.006 0.000 0.752 806 L CB -1.099 40.886 42.059 -0.124 0.000 0.896 806 L HN 0.358 nan 8.230 nan 0.000 0.433 807 K N -0.490 119.933 120.400 0.038 0.000 2.103 807 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 807 K C 2.158 178.889 176.600 0.218 0.000 1.052 807 K CA 1.062 57.367 56.287 0.030 0.000 0.945 807 K CB -0.029 32.343 32.500 -0.213 0.000 0.722 807 K HN 0.241 nan 8.250 nan 0.000 0.443 808 I N 1.045 121.777 120.570 0.271 0.000 2.252 808 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 808 I C 2.243 178.495 176.117 0.225 0.000 1.102 808 I CA 1.072 62.577 61.300 0.341 0.000 1.385 808 I CB -0.176 37.973 38.000 0.247 0.000 1.064 808 I HN 0.202 nan 8.210 nan 0.000 0.414 809 I N 0.744 121.436 120.570 0.202 0.000 2.127 809 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 809 I C 2.310 178.519 176.117 0.152 0.000 1.075 809 I CA 1.655 63.068 61.300 0.187 0.000 1.334 809 I CB -0.398 37.760 38.000 0.262 0.000 1.040 809 I HN 0.215 nan 8.210 nan 0.000 0.405 810 E N -0.065 120.234 120.200 0.166 0.000 2.331 810 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 810 E C 1.860 178.530 176.600 0.118 0.000 1.008 810 E CA 0.870 57.332 56.400 0.104 0.000 0.843 810 E CB 0.023 29.794 29.700 0.119 0.000 0.761 810 E HN 0.318 nan 8.360 nan 0.000 0.507 811 Q N -0.258 119.643 119.800 0.169 0.000 2.384 811 Q HA 0.129 4.469 4.340 -0.000 0.000 0.207 811 Q C 1.583 177.649 176.000 0.110 0.000 0.904 811 Q CA 0.092 55.995 55.803 0.166 0.000 0.933 811 Q CB 0.273 29.183 28.738 0.287 0.000 1.077 811 Q HN 0.263 nan 8.270 nan 0.000 0.522 812 L N 0.668 121.957 121.223 0.109 0.000 2.013 812 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 812 L C -0.722 176.215 176.870 0.112 0.000 1.073 812 L CA 1.556 56.461 54.840 0.108 0.000 0.753 812 L CB -1.583 40.542 42.059 0.111 0.000 0.890 812 L HN 0.215 nan 8.230 nan 0.000 0.432 813 P HA -0.204 nan 4.420 nan 0.000 0.214 813 P C 1.724 179.080 177.300 0.093 0.000 1.169 813 P CA 2.120 65.270 63.100 0.083 0.000 0.908 813 P CB -0.105 31.633 31.700 0.062 0.000 0.791 814 S N -1.123 114.627 115.700 0.085 0.000 2.547 814 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 814 S C 1.871 176.530 174.600 0.099 0.000 0.980 814 S CA 0.869 59.119 58.200 0.083 0.000 0.941 814 S CB -1.047 62.194 63.200 0.068 0.000 0.763 814 S HN 0.137 nan 8.310 nan 0.000 0.532 815 A N 1.591 124.484 122.820 0.121 0.000 2.178 815 A HA 0.191 4.511 4.320 -0.000 0.000 0.211 815 A C 2.135 179.921 177.584 0.337 0.000 1.157 815 A CA 0.214 52.350 52.037 0.165 0.000 0.780 815 A CB -0.122 18.947 19.000 0.116 0.000 0.828 815 A HN 0.352 nan 8.150 nan 0.000 0.476 816 K N 0.269 120.840 120.400 0.286 0.000 2.137 816 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 816 K C 1.500 178.288 176.600 0.313 0.000 1.052 816 K CA 1.056 57.528 56.287 0.308 0.000 0.961 816 K CB -0.098 32.495 32.500 0.155 0.000 0.741 816 K HN 0.634 nan 8.250 nan 0.000 0.452 817 E N 1.345 121.672 120.200 0.212 0.000 2.007 817 E HA -0.135 4.215 4.350 -0.000 0.000 0.203 817 E C 0.990 177.727 176.600 0.228 0.000 1.020 817 E CA 1.434 57.933 56.400 0.166 0.000 0.845 817 E CB -0.076 29.687 29.700 0.106 0.000 0.779 817 E HN 0.212 nan 8.360 nan 0.000 0.466 818 S N -0.125 115.683 115.700 0.178 0.000 2.651 818 S HA 0.240 4.710 4.470 -0.000 0.000 0.291 818 S C -2.308 172.301 174.600 0.016 0.000 1.141 818 S CA -1.480 56.806 58.200 0.143 0.000 1.027 818 S CB 1.856 65.092 63.200 0.060 0.000 1.043 818 S HN -0.216 nan 8.310 nan 0.000 0.530 819 P HA 0.100 nan 4.420 nan 0.000 0.225 819 P C 0.004 177.148 177.300 -0.261 0.000 1.156 819 P CA 0.891 63.741 63.100 -0.416 0.000 0.787 819 P CB -0.005 31.633 31.700 -0.103 0.000 0.802 820 D N -1.085 119.240 120.400 -0.125 0.000 2.240 820 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 820 D C 1.771 178.001 176.300 -0.117 0.000 0.963 820 D CA 0.755 54.696 54.000 -0.098 0.000 0.863 820 D CB -0.111 40.658 40.800 -0.053 0.000 0.973 820 D HN 0.095 nan 8.370 nan 0.000 0.501 821 K N -0.074 120.270 120.400 -0.093 0.000 2.062 821 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 821 K C 1.776 178.273 176.600 -0.171 0.000 1.051 821 K CA 0.590 56.812 56.287 -0.109 0.000 0.941 821 K CB -0.167 32.313 32.500 -0.033 0.000 0.719 821 K HN 0.103 nan 8.250 nan 0.000 0.440 822 F N 2.121 121.882 119.950 -0.315 0.000 2.069 822 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 822 F C 2.059 177.649 175.800 -0.349 0.000 1.113 822 F CA 1.238 59.029 58.000 -0.349 0.000 1.214 822 F CB -0.397 38.248 39.000 -0.592 0.000 0.978 822 F HN -0.093 nan 8.300 nan 0.000 0.474 823 L N 0.397 121.493 121.223 -0.212 0.000 2.043 823 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 823 L C 2.505 179.153 176.870 -0.369 0.000 1.075 823 L CA 2.263 56.947 54.840 -0.261 0.000 0.752 823 L CB -0.730 41.245 42.059 -0.140 0.000 0.891 823 L HN 0.389 nan 8.230 nan 0.000 0.432 824 E N -0.707 119.268 120.200 -0.376 0.000 2.058 824 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 824 E C 2.098 178.151 176.600 -0.912 0.000 0.997 824 E CA 1.959 58.072 56.400 -0.478 0.000 0.801 824 E CB -0.069 29.398 29.700 -0.388 0.000 0.746 824 E HN 0.433 nan 8.360 nan 0.000 0.450 825 V N 0.747 120.052 119.914 -1.015 0.000 2.332 825 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 825 V C 2.510 178.155 176.094 -0.749 0.000 1.055 825 V CA 1.745 63.330 62.300 -1.191 0.000 1.038 825 V CB -0.537 30.834 31.823 -0.754 0.000 0.651 825 V HN 0.556 nan 8.190 nan 0.000 0.450 826 C N -0.663 118.245 119.300 -0.653 0.000 2.422 826 C HA -0.133 4.327 4.460 -0.000 0.000 0.286 826 C C 2.876 177.702 174.990 -0.275 0.000 1.412 826 C CA 1.461 60.205 59.018 -0.456 0.000 1.786 826 C CB -1.459 25.991 27.740 -0.483 0.000 1.835 826 C HN 0.615 nan 8.230 nan 0.000 0.533 827 T N -0.416 113.955 114.554 -0.303 0.000 2.857 827 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 827 T C 1.448 176.210 174.700 0.104 0.000 1.048 827 T CA 1.133 63.170 62.100 -0.104 0.000 1.139 827 T CB -0.184 68.628 68.868 -0.094 0.000 0.874 827 T HN 0.640 nan 8.240 nan 0.000 0.455 828 W N 1.008 122.252 121.300 -0.093 0.000 2.402 828 W HA 0.060 4.720 4.660 -0.000 0.000 0.286 828 W C 2.436 178.914 176.519 -0.069 0.000 1.221 828 W CA 0.116 57.419 57.345 -0.071 0.000 1.257 828 W CB -1.648 27.773 29.460 -0.065 0.000 1.120 828 W HN 0.160 nan 8.180 nan 0.000 0.551 829 V N 0.151 120.126 119.914 0.101 0.000 2.809 829 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 829 V C 1.702 177.806 176.094 0.015 0.000 1.080 829 V CA 2.251 64.573 62.300 0.035 0.000 1.102 829 V CB -0.319 31.485 31.823 -0.032 0.000 0.705 829 V HN -0.133 nan 8.190 nan 0.000 0.475 830 D N 0.178 120.582 120.400 0.007 0.000 2.117 830 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 830 D C 2.265 178.577 176.300 0.019 0.000 0.982 830 D CA 1.760 55.759 54.000 -0.001 0.000 0.828 830 D CB -0.157 40.639 40.800 -0.008 0.000 0.967 830 D HN 0.630 nan 8.370 nan 0.000 0.464 831 Q N 0.240 120.069 119.800 0.048 0.000 2.050 831 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 831 Q C 2.522 178.534 176.000 0.021 0.000 0.980 831 Q CA 0.829 56.654 55.803 0.036 0.000 0.840 831 Q CB -0.066 28.701 28.738 0.047 0.000 0.898 831 Q HN 0.319 nan 8.270 nan 0.000 0.424 832 I N 0.694 121.283 120.570 0.031 0.000 2.151 832 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 832 I C 2.361 178.485 176.117 0.011 0.000 1.080 832 I CA 1.179 62.492 61.300 0.021 0.000 1.339 832 I CB -0.382 37.639 38.000 0.035 0.000 1.039 832 I HN 0.199 nan 8.210 nan 0.000 0.409 833 A N 0.355 123.180 122.820 0.008 0.000 2.015 833 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 833 A C 2.489 180.071 177.584 -0.003 0.000 1.163 833 A CA 1.542 53.579 52.037 0.000 0.000 0.646 833 A CB -0.620 18.377 19.000 -0.005 0.000 0.806 833 A HN 0.445 nan 8.150 nan 0.000 0.448 834 A N -0.148 122.671 122.820 -0.002 0.000 1.898 834 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 834 A C 2.116 179.695 177.584 -0.008 0.000 1.181 834 A CA 1.287 53.321 52.037 -0.005 0.000 0.620 834 A CB -0.510 18.488 19.000 -0.003 0.000 0.819 834 A HN 0.454 nan 8.150 nan 0.000 0.442 835 L N -0.146 121.072 121.223 -0.007 0.000 2.046 835 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 835 L C 0.634 177.498 176.870 -0.011 0.000 1.077 835 L CA 0.392 55.226 54.840 -0.010 0.000 0.747 835 L CB -0.695 41.358 42.059 -0.010 0.000 0.896 835 L HN 0.345 nan 8.230 nan 0.000 0.432 836 N N 0.359 119.054 118.700 -0.008 0.000 2.354 836 N HA -0.011 4.729 4.740 -0.000 0.000 0.246 836 N C -0.219 175.283 175.510 -0.014 0.000 1.285 836 N CA 0.057 53.101 53.050 -0.010 0.000 0.925 836 N CB 0.233 38.716 38.487 -0.007 0.000 1.174 836 N HN -0.016 nan 8.380 nan 0.000 0.478 837 D N -0.128 120.261 120.400 -0.018 0.000 2.845 837 D HA 0.002 4.642 4.640 -0.000 0.000 0.235 837 D C -0.112 176.178 176.300 -0.017 0.000 1.158 837 D CA 0.172 54.161 54.000 -0.019 0.000 0.990 837 D CB -0.348 40.437 40.800 -0.024 0.000 1.094 837 D HN 0.175 nan 8.370 nan 0.000 0.486 838 S N 0.580 116.272 115.700 -0.014 0.000 2.549 838 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 838 S C 1.055 175.648 174.600 -0.012 0.000 1.321 838 S CA 0.013 58.206 58.200 -0.012 0.000 1.054 838 S CB 1.121 64.314 63.200 -0.010 0.000 0.899 838 S HN 0.179 nan 8.310 nan 0.000 0.497 839 K N 1.154 121.547 120.400 -0.011 0.000 2.562 839 K HA 0.157 4.477 4.320 -0.000 0.000 0.218 839 K C 0.557 177.153 176.600 -0.008 0.000 1.374 839 K CA 0.405 56.686 56.287 -0.010 0.000 0.996 839 K CB 0.931 33.424 32.500 -0.011 0.000 1.127 839 K HN 0.674 nan 8.250 nan 0.000 0.603 840 T N -2.057 112.493 114.554 -0.007 0.000 3.516 840 T HA 0.324 4.674 4.350 -0.000 0.000 0.300 840 T C -0.183 174.515 174.700 -0.003 0.000 0.995 840 T CA -0.626 61.471 62.100 -0.004 0.000 0.982 840 T CB 0.004 68.870 68.868 -0.003 0.000 1.199 840 T HN -0.073 nan 8.240 nan 0.000 0.481 841 R N 1.322 121.819 120.500 -0.006 0.000 2.489 841 R HA 0.307 4.647 4.340 -0.000 0.000 0.287 841 R C 0.683 176.980 176.300 -0.005 0.000 1.053 841 R CA -0.161 55.935 56.100 -0.007 0.000 1.036 841 R CB 0.505 30.799 30.300 -0.011 0.000 0.966 841 R HN 0.099 nan 8.270 nan 0.000 0.432 842 K N 1.597 121.995 120.400 -0.003 0.000 2.354 842 K HA 0.092 4.412 4.320 -0.000 0.000 0.210 842 K C 0.089 176.687 176.600 -0.003 0.000 1.184 842 K CA 0.697 56.985 56.287 0.002 0.000 0.880 842 K CB 0.191 32.697 32.500 0.012 0.000 1.328 842 K HN 0.506 nan 8.250 nan 0.000 0.466 843 T N 3.016 117.566 114.554 -0.008 0.000 2.738 843 T HA 0.211 4.561 4.350 -0.000 0.000 0.294 843 T C 0.093 174.753 174.700 -0.066 0.000 0.914 843 T CA 0.285 62.367 62.100 -0.030 0.000 1.052 843 T CB 0.891 69.748 68.868 -0.018 0.000 0.897 843 T HN -0.022 nan 8.240 nan 0.000 0.522 844 T N 1.616 116.126 114.554 -0.073 0.000 2.923 844 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 844 T C 1.800 176.427 174.700 -0.123 0.000 0.995 844 T CA -0.535 61.517 62.100 -0.080 0.000 0.985 844 T CB 1.195 70.034 68.868 -0.049 0.000 1.114 844 T HN 0.603 nan 8.240 nan 0.000 0.548 845 S N 0.237 115.867 115.700 -0.115 0.000 2.406 845 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 845 S C 1.744 176.284 174.600 -0.099 0.000 1.020 845 S CA 0.990 59.104 58.200 -0.142 0.000 0.965 845 S CB -0.341 62.775 63.200 -0.140 0.000 0.798 845 S HN 0.614 nan 8.310 nan 0.000 0.488 846 E N 1.959 122.119 120.200 -0.067 0.000 2.077 846 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 846 E C 2.273 178.858 176.600 -0.026 0.000 0.989 846 E CA 1.934 58.311 56.400 -0.039 0.000 0.800 846 E CB -1.036 28.649 29.700 -0.026 0.000 0.746 846 E HN 0.708 nan 8.360 nan 0.000 0.452 847 T N -1.511 113.023 114.554 -0.033 0.000 2.788 847 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 847 T C 1.932 176.644 174.700 0.019 0.000 1.044 847 T CA 1.525 63.624 62.100 -0.003 0.000 1.139 847 T CB -0.490 68.377 68.868 -0.001 0.000 0.867 847 T HN 0.024 nan 8.240 nan 0.000 0.454 848 V N 1.209 121.080 119.914 -0.071 0.000 2.594 848 V HA 0.008 4.128 4.120 -0.000 0.000 0.253 848 V C 2.822 178.972 176.094 0.093 0.000 1.069 848 V CA 1.809 64.100 62.300 -0.015 0.000 1.082 848 V CB -0.824 30.910 31.823 -0.148 0.000 0.680 848 V HN 0.473 nan 8.190 nan 0.000 0.469 849 R N 0.239 120.756 120.500 0.029 0.000 2.328 849 R HA 0.022 4.362 4.340 -0.000 0.000 0.207 849 R C 1.665 177.992 176.300 0.046 0.000 1.056 849 R CA 0.772 56.889 56.100 0.028 0.000 1.016 849 R CB -0.188 30.111 30.300 -0.002 0.000 0.872 849 R HN 0.500 nan 8.270 nan 0.000 0.471 850 A N 0.205 123.065 122.820 0.067 0.000 2.346 850 A HA 0.050 4.370 4.320 -0.000 0.000 0.242 850 A C 1.434 179.066 177.584 0.080 0.000 1.323 850 A CA 0.036 52.111 52.037 0.063 0.000 0.940 850 A CB 0.052 19.089 19.000 0.063 0.000 0.943 850 A HN 0.233 nan 8.150 nan 0.000 0.501 851 V N -0.612 119.358 119.914 0.094 0.000 3.129 851 V HA 0.014 4.134 4.120 -0.000 0.000 0.259 851 V C 0.673 176.807 176.094 0.066 0.000 1.116 851 V CA 0.438 62.797 62.300 0.099 0.000 1.127 851 V CB -0.572 31.327 31.823 0.127 0.000 0.742 851 V HN 0.453 nan 8.190 nan 0.000 0.474 852 L N 2.781 124.034 121.223 0.050 0.000 3.022 852 L HA 0.022 4.362 4.340 -0.000 0.000 0.303 852 L C 0.374 177.265 176.870 0.034 0.000 1.081 852 L CA 0.978 55.840 54.840 0.036 0.000 1.164 852 L CB -2.713 39.361 42.059 0.026 0.000 1.559 852 L HN 0.502 nan 8.230 nan 0.000 0.422 853 D N 0.000 120.422 120.400 0.036 0.000 6.856 853 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 853 D CA 0.000 54.017 54.000 0.029 0.000 0.868 853 D CB 0.000 40.813 40.800 0.021 0.000 0.688 853 D HN 0.000 nan 8.370 nan 0.000 0.683