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 1n3f_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 TTSETVRAV 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 0.000 174.433 174.700 -0.444 0.000 1.109 703 T CA 0.000 61.936 62.100 -0.274 0.000 1.349 703 T CB 0.000 68.652 68.868 -0.361 0.000 0.612 704 K N 2.693 122.878 120.400 -0.357 0.000 2.240 704 K HA 0.620 4.940 4.320 0.000 0.000 0.271 704 K C -1.242 175.171 176.600 -0.312 0.000 1.018 704 K CA -0.439 55.694 56.287 -0.257 0.000 0.874 704 K CB 0.401 32.845 32.500 -0.093 0.000 1.098 704 K HN 0.465 nan 8.250 nan 0.000 0.458 705 Y N 2.081 122.453 120.300 0.119 0.000 2.354 705 Y HA 0.223 4.774 4.550 0.001 0.000 0.322 705 Y C 0.606 176.597 175.900 0.151 0.000 1.253 705 Y CA -0.717 57.480 58.100 0.162 0.000 1.272 705 Y CB 0.771 39.414 38.460 0.305 0.000 1.255 705 Y HN 0.669 nan 8.280 nan 0.000 0.500 706 N N 1.436 120.331 118.700 0.325 0.000 2.497 706 N HA 0.012 4.752 4.740 0.000 0.000 0.268 706 N C 1.040 176.682 175.510 0.221 0.000 1.171 706 N CA -0.065 53.112 53.050 0.211 0.000 0.948 706 N CB 0.710 39.285 38.487 0.146 0.000 1.069 706 N HN 0.677 nan 8.380 nan 0.000 0.460 707 K N 2.732 123.206 120.400 0.123 0.000 2.074 707 K HA -0.217 4.104 4.320 0.000 0.000 0.209 707 K C 0.817 177.341 176.600 -0.127 0.000 1.048 707 K CA 1.563 57.857 56.287 0.012 0.000 0.926 707 K CB 0.057 32.580 32.500 0.037 0.000 0.713 707 K HN 0.687 nan 8.250 nan 0.000 0.444 708 E N -0.380 119.808 120.200 -0.021 0.000 2.153 708 E HA -0.193 4.158 4.350 0.000 0.000 0.194 708 E C 1.858 178.484 176.600 0.045 0.000 0.988 708 E CA 1.078 57.465 56.400 -0.021 0.000 0.811 708 E CB -0.201 29.512 29.700 0.023 0.000 0.746 708 E HN 0.352 nan 8.360 nan 0.000 0.466 709 F N 1.633 121.562 119.950 -0.034 0.000 2.113 709 F HA -0.129 4.398 4.527 0.000 0.000 0.297 709 F C 1.881 177.697 175.800 0.027 0.000 1.103 709 F CA 1.186 59.189 58.000 0.004 0.000 1.248 709 F CB -0.260 38.748 39.000 0.013 0.000 0.999 709 F HN -0.119 nan 8.300 nan 0.000 0.475 710 L N -0.217 120.892 121.223 -0.190 0.000 2.046 710 L HA -0.228 4.112 4.340 0.000 0.000 0.208 710 L C 2.568 179.202 176.870 -0.393 0.000 1.077 710 L CA 1.165 55.809 54.840 -0.327 0.000 0.747 710 L CB -0.845 41.166 42.059 -0.080 0.000 0.896 710 L HN 0.238 nan 8.230 nan 0.000 0.432 711 L N -1.435 119.459 121.223 -0.548 0.000 2.017 711 L HA -0.281 4.059 4.340 0.000 0.000 0.208 711 L C 2.647 179.424 176.870 -0.155 0.000 1.073 711 L CA 1.546 56.099 54.840 -0.478 0.000 0.745 711 L CB -0.596 41.198 42.059 -0.441 0.000 0.894 711 L HN 0.200 nan 8.230 nan 0.000 0.432 712 Y N -0.012 120.183 120.300 -0.175 0.000 2.145 712 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 712 Y C 2.312 178.193 175.900 -0.032 0.000 1.145 712 Y CA 1.649 59.714 58.100 -0.057 0.000 1.148 712 Y CB -0.171 38.286 38.460 -0.006 0.000 0.981 712 Y HN 0.062 nan 8.280 nan 0.000 0.507 713 L N 0.737 121.941 121.223 -0.032 0.000 2.093 713 L HA -0.038 4.302 4.340 0.000 0.000 0.208 713 L C 2.412 179.285 176.870 0.004 0.000 1.085 713 L CA 1.998 56.797 54.840 -0.068 0.000 0.755 713 L CB -1.304 40.514 42.059 -0.401 0.000 0.904 713 L HN 0.297 nan 8.230 nan 0.000 0.435 714 A N -0.685 122.109 122.820 -0.043 0.000 1.933 714 A HA -0.048 4.272 4.320 0.000 0.000 0.218 714 A C 2.321 179.911 177.584 0.009 0.000 1.175 714 A CA 1.456 53.508 52.037 0.024 0.000 0.628 714 A CB -1.428 17.614 19.000 0.071 0.000 0.814 714 A HN 0.509 nan 8.150 nan 0.000 0.444 715 G N -1.569 107.195 108.800 -0.060 0.000 2.402 715 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 715 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 715 G C 1.451 176.282 174.900 -0.115 0.000 1.162 715 G CA 0.991 46.030 45.100 -0.101 0.000 0.777 715 G HN 0.433 nan 8.290 nan 0.000 0.539 716 F N 0.984 120.773 119.950 -0.269 0.000 2.134 716 F HA -0.092 4.436 4.527 0.000 0.000 0.299 716 F C 2.772 178.534 175.800 -0.064 0.000 1.097 716 F CA 1.231 59.116 58.000 -0.192 0.000 1.264 716 F CB -0.044 38.877 39.000 -0.131 0.000 1.001 716 F HN 0.002 nan 8.300 nan 0.000 0.479 717 V N -0.088 119.950 119.914 0.206 0.000 2.358 717 V HA -0.294 3.826 4.120 0.000 0.000 0.246 717 V C 1.966 178.085 176.094 0.042 0.000 1.047 717 V CA 2.143 64.552 62.300 0.181 0.000 1.035 717 V CB -0.623 31.394 31.823 0.324 0.000 0.658 717 V HN 0.245 nan 8.190 nan 0.000 0.452 718 D N 0.353 120.757 120.400 0.007 0.000 2.178 718 D HA -0.102 4.539 4.640 0.000 0.000 0.201 718 D C 2.067 178.314 176.300 -0.088 0.000 0.980 718 D CA 1.561 55.543 54.000 -0.030 0.000 0.842 718 D CB -0.292 40.488 40.800 -0.033 0.000 0.948 718 D HN 0.491 nan 8.370 nan 0.000 0.472 719 G N -0.202 108.500 108.800 -0.163 0.000 2.439 719 G HA2 -0.121 3.840 3.960 0.000 0.000 0.212 719 G HA3 -0.121 3.840 3.960 0.000 0.000 0.212 719 G C 1.076 175.823 174.900 -0.255 0.000 1.199 719 G CA 0.305 45.261 45.100 -0.240 0.000 0.807 719 G HN 0.074 nan 8.290 nan 0.000 0.537 720 D N -0.071 120.129 120.400 -0.333 0.000 2.469 720 D HA 0.231 4.872 4.640 0.000 0.000 0.213 720 D C 1.253 177.500 176.300 -0.088 0.000 1.135 720 D CA 0.027 53.883 54.000 -0.240 0.000 0.834 720 D CB 0.878 41.455 40.800 -0.371 0.000 1.009 720 D HN 0.267 nan 8.370 nan 0.000 0.507 721 G N -0.313 108.459 108.800 -0.046 0.000 2.537 721 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 721 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 721 G C -0.582 174.270 174.900 -0.079 0.000 1.310 721 G CA -0.270 44.794 45.100 -0.060 0.000 1.027 721 G HN 0.028 nan 8.290 nan 0.000 0.505 722 S N -1.342 114.279 115.700 -0.131 0.000 2.562 722 S HA 0.472 4.942 4.470 0.000 0.000 0.274 722 S C -1.135 173.449 174.600 -0.027 0.000 1.160 722 S CA -0.637 57.524 58.200 -0.065 0.000 0.933 722 S CB 0.914 64.070 63.200 -0.074 0.000 1.100 722 S HN 0.435 nan 8.310 nan 0.000 0.468 723 I N 5.569 126.172 120.570 0.056 0.000 2.371 723 I HA 0.440 4.610 4.170 0.000 0.000 0.282 723 I C -0.757 175.404 176.117 0.073 0.000 1.031 723 I CA -0.404 60.971 61.300 0.125 0.000 1.180 723 I CB 0.919 39.012 38.000 0.156 0.000 1.336 723 I HN 0.507 nan 8.210 nan 0.000 0.467 724 I N 5.413 126.023 120.570 0.066 0.000 2.441 724 I HA 0.667 4.838 4.170 0.000 0.000 0.295 724 I C 0.128 176.279 176.117 0.056 0.000 0.994 724 I CA -0.548 60.779 61.300 0.044 0.000 1.144 724 I CB 1.961 39.972 38.000 0.020 0.000 1.314 724 I HN 0.520 nan 8.210 nan 0.000 0.445 725 A N 5.946 128.794 122.820 0.045 0.000 2.356 725 A HA 0.801 5.122 4.320 0.000 0.000 0.310 725 A C -0.845 176.756 177.584 0.027 0.000 1.075 725 A CA -0.476 51.589 52.037 0.047 0.000 0.746 725 A CB 1.440 20.474 19.000 0.055 0.000 1.221 725 A HN 0.762 nan 8.150 nan 0.000 0.443 726 Q N 0.667 120.481 119.800 0.024 0.000 2.456 726 Q HA 0.623 4.963 4.340 0.000 0.000 0.283 726 Q C -1.463 174.542 176.000 0.009 0.000 1.084 726 Q CA -0.614 55.197 55.803 0.013 0.000 0.801 726 Q CB 2.827 31.576 28.738 0.019 0.000 1.434 726 Q HN 0.703 nan 8.270 nan 0.000 0.419 727 I N 1.638 122.214 120.570 0.010 0.000 2.390 727 I HA 0.346 4.516 4.170 0.000 0.000 0.283 727 I C -0.758 175.412 176.117 0.087 0.000 1.016 727 I CA -0.539 60.783 61.300 0.036 0.000 1.151 727 I CB 1.098 39.084 38.000 -0.022 0.000 1.293 727 I HN 0.235 nan 8.210 nan 0.000 0.458 728 K N 7.333 127.778 120.400 0.076 0.000 2.240 728 K HA 0.415 4.735 4.320 0.000 0.000 0.271 728 K C -2.572 174.056 176.600 0.048 0.000 1.018 728 K CA -1.725 54.589 56.287 0.045 0.000 0.874 728 K CB 1.247 33.730 32.500 -0.028 0.000 1.098 728 K HN 0.153 nan 8.250 nan 0.000 0.458 729 P HA 0.029 nan 4.420 nan 0.000 0.271 729 P C -1.016 176.213 177.300 -0.118 0.000 1.233 729 P CA 0.015 63.041 63.100 -0.124 0.000 0.764 729 P CB 0.420 32.092 31.700 -0.047 0.000 0.825 730 N N 2.804 121.416 118.700 -0.146 0.000 2.542 730 N HA 0.051 4.791 4.740 0.000 0.000 0.288 730 N C 0.648 176.202 175.510 0.073 0.000 1.115 730 N CA -0.311 52.748 53.050 0.016 0.000 0.924 730 N CB 1.373 39.920 38.487 0.100 0.000 1.526 730 N HN 0.124 nan 8.380 nan 0.000 0.515 731 Q N 0.538 120.359 119.800 0.035 0.000 2.226 731 Q HA -0.069 4.272 4.340 0.000 0.000 0.204 731 Q C 1.379 177.396 176.000 0.028 0.000 0.975 731 Q CA 1.293 57.104 55.803 0.014 0.000 0.866 731 Q CB -0.170 28.565 28.738 -0.006 0.000 0.915 731 Q HN 0.735 nan 8.270 nan 0.000 0.440 732 S N -0.917 114.814 115.700 0.052 0.000 2.603 732 S HA -0.020 4.451 4.470 0.000 0.000 0.229 732 S C 0.210 174.681 174.600 -0.215 0.000 0.972 732 S CA -0.080 58.073 58.200 -0.077 0.000 0.935 732 S CB -0.246 62.881 63.200 -0.122 0.000 0.769 732 S HN 0.127 nan 8.310 nan 0.000 0.536 733 Y N 1.384 121.637 120.300 -0.079 0.000 2.457 733 Y HA 0.477 5.028 4.550 0.000 0.000 0.333 733 Y C 1.405 177.203 175.900 -0.171 0.000 1.119 733 Y CA -1.557 56.481 58.100 -0.103 0.000 1.143 733 Y CB 1.135 39.560 38.460 -0.060 0.000 1.230 733 Y HN -0.115 nan 8.280 nan 0.000 0.469 734 K N 1.090 121.405 120.400 -0.141 0.000 2.001 734 K HA -0.203 4.117 4.320 0.000 0.000 0.223 734 K C 0.443 176.796 176.600 -0.413 0.000 1.055 734 K CA 2.178 58.223 56.287 -0.404 0.000 0.965 734 K CB -0.309 31.753 32.500 -0.728 0.000 0.730 734 K HN 0.596 nan 8.250 nan 0.000 0.449 735 F N 1.622 121.465 119.950 -0.178 0.000 2.696 735 F HA 0.196 4.723 4.527 0.000 0.000 0.296 735 F C 0.268 176.084 175.800 0.027 0.000 1.181 735 F CA 0.032 57.931 58.000 -0.167 0.000 1.411 735 F CB 0.310 39.006 39.000 -0.506 0.000 1.014 735 F HN 0.120 nan 8.300 nan 0.000 0.512 736 K N -1.191 119.261 120.400 0.087 0.000 3.426 736 K HA -0.275 4.045 4.320 0.000 0.000 0.315 736 K C -0.844 175.580 176.600 -0.293 0.000 1.293 736 K CA 0.970 57.222 56.287 -0.058 0.000 0.955 736 K CB -2.451 29.981 32.500 -0.112 0.000 1.238 736 K HN 0.496 nan 8.250 nan 0.000 0.441 737 H N -0.587 118.538 119.070 0.091 0.000 2.806 737 H HA 0.423 4.979 4.556 0.000 0.000 0.367 737 H C -0.383 174.920 175.328 -0.040 0.000 1.136 737 H CA -0.700 55.389 56.048 0.069 0.000 1.178 737 H CB 1.746 31.652 29.762 0.240 0.000 1.718 737 H HN 0.138 nan 8.280 nan 0.000 0.540 738 Q N 3.254 122.951 119.800 -0.173 0.000 2.307 738 Q HA 0.383 4.723 4.340 0.000 0.000 0.262 738 Q C -1.134 174.855 176.000 -0.017 0.000 0.961 738 Q CA -0.786 54.797 55.803 -0.368 0.000 0.882 738 Q CB 1.069 29.223 28.738 -0.973 0.000 1.264 738 Q HN 0.625 nan 8.270 nan 0.000 0.446 739 L N 2.899 124.195 121.223 0.123 0.000 2.360 739 L HA 0.276 4.617 4.340 0.000 0.000 0.276 739 L C -0.043 176.866 176.870 0.064 0.000 1.121 739 L CA -0.055 54.846 54.840 0.101 0.000 0.845 739 L CB 1.336 43.477 42.059 0.136 0.000 1.143 739 L HN 0.613 nan 8.230 nan 0.000 0.452 740 S N 5.131 120.860 115.700 0.047 0.000 2.594 740 S HA 0.691 5.162 4.470 0.000 0.000 0.296 740 S C -0.917 173.721 174.600 0.064 0.000 1.124 740 S CA -0.691 57.541 58.200 0.054 0.000 1.011 740 S CB 0.888 64.108 63.200 0.034 0.000 1.016 740 S HN 0.454 nan 8.310 nan 0.000 0.485 741 L N 3.868 125.141 121.223 0.083 0.000 2.341 741 L HA 0.680 5.021 4.340 0.000 0.000 0.278 741 L C -0.402 176.528 176.870 0.100 0.000 1.005 741 L CA -0.580 54.318 54.840 0.096 0.000 0.818 741 L CB 2.386 44.516 42.059 0.118 0.000 1.259 741 L HN 0.604 nan 8.230 nan 0.000 0.418 742 T N 1.941 116.554 114.554 0.098 0.000 2.916 742 T HA 0.465 4.815 4.350 0.000 0.000 0.298 742 T C -1.243 173.542 174.700 0.142 0.000 1.031 742 T CA -0.450 61.704 62.100 0.090 0.000 0.993 742 T CB 1.905 70.787 68.868 0.023 0.000 1.045 742 T HN 0.307 nan 8.240 nan 0.000 0.454 743 F N 4.072 124.036 119.950 0.022 0.000 2.444 743 F HA 0.666 5.194 4.527 0.001 0.000 0.342 743 F C -0.324 175.483 175.800 0.013 0.000 1.121 743 F CA -0.557 57.485 58.000 0.071 0.000 0.997 743 F CB 1.203 40.302 39.000 0.164 0.000 1.130 743 F HN 0.651 nan 8.300 nan 0.000 0.454 744 Q N 4.115 123.441 119.800 -0.790 0.000 2.462 744 Q HA 0.783 5.123 4.340 0.000 0.000 0.285 744 Q C -2.355 173.302 176.000 -0.570 0.000 1.035 744 Q CA -1.223 54.226 55.803 -0.591 0.000 0.799 744 Q CB 2.648 31.210 28.738 -0.293 0.000 1.452 744 Q HN 0.474 nan 8.270 nan 0.000 0.404 745 V N 1.450 121.225 119.914 -0.233 0.000 2.525 745 V HA 0.482 4.602 4.120 0.000 0.000 0.299 745 V C -0.690 175.437 176.094 0.055 0.000 1.034 745 V CA -0.454 61.833 62.300 -0.021 0.000 0.863 745 V CB 1.970 33.884 31.823 0.151 0.000 0.999 745 V HN 0.942 nan 8.190 nan 0.000 0.423 746 T N 4.455 119.041 114.554 0.053 0.000 2.867 746 T HA 0.728 5.078 4.350 0.000 0.000 0.282 746 T C -0.625 174.124 174.700 0.082 0.000 1.000 746 T CA -0.425 61.699 62.100 0.040 0.000 1.042 746 T CB 1.597 70.461 68.868 -0.007 0.000 0.973 746 T HN 0.665 nan 8.240 nan 0.000 0.465 747 Q N 1.195 121.030 119.800 0.057 0.000 2.479 747 Q HA 0.309 4.649 4.340 0.000 0.000 0.276 747 Q C -1.201 174.808 176.000 0.015 0.000 0.989 747 Q CA -0.724 55.104 55.803 0.041 0.000 0.864 747 Q CB 1.486 30.259 28.738 0.058 0.000 1.444 747 Q HN 0.572 nan 8.270 nan 0.000 0.388 748 K N 0.887 121.288 120.400 0.002 0.000 2.524 748 K HA -0.007 4.314 4.320 0.000 0.000 0.279 748 K C 0.183 176.795 176.600 0.019 0.000 0.993 748 K CA 1.003 57.296 56.287 0.010 0.000 1.030 748 K CB 0.448 32.954 32.500 0.010 0.000 0.891 748 K HN 0.767 nan 8.250 nan 0.000 0.488 749 T N 3.208 117.781 114.554 0.030 0.000 2.822 749 T HA -0.241 4.109 4.350 0.000 0.000 0.270 749 T C 1.579 176.318 174.700 0.065 0.000 1.064 749 T CA 1.840 63.967 62.100 0.044 0.000 1.131 749 T CB -0.145 68.750 68.868 0.045 0.000 0.858 749 T HN 0.788 nan 8.240 nan 0.000 0.483 750 Q N 0.903 120.746 119.800 0.071 0.000 2.439 750 Q HA -0.044 4.296 4.340 0.000 0.000 0.211 750 Q C 1.530 177.631 176.000 0.169 0.000 0.978 750 Q CA 1.100 56.971 55.803 0.112 0.000 0.897 750 Q CB -0.093 28.704 28.738 0.098 0.000 0.956 750 Q HN 0.348 nan 8.270 nan 0.000 0.483 751 R N 0.313 120.859 120.500 0.077 0.000 2.696 751 R HA 0.238 4.578 4.340 0.000 0.000 0.355 751 R C 1.268 177.433 176.300 -0.227 0.000 1.138 751 R CA -0.270 55.789 56.100 -0.070 0.000 1.059 751 R CB 0.278 30.495 30.300 -0.138 0.000 1.380 751 R HN 0.208 nan 8.270 nan 0.000 0.578 752 R N 1.410 121.901 120.500 -0.014 0.000 2.152 752 R HA -0.137 4.204 4.340 0.000 0.000 0.232 752 R C 1.691 177.987 176.300 -0.007 0.000 1.117 752 R CA 1.550 57.654 56.100 0.008 0.000 0.981 752 R CB -0.037 30.311 30.300 0.081 0.000 0.870 752 R HN 0.478 nan 8.270 nan 0.000 0.451 753 W N -0.166 121.196 121.300 0.102 0.000 2.350 753 W HA -0.233 4.427 4.660 0.000 0.000 0.289 753 W C 1.391 177.959 176.519 0.081 0.000 1.215 753 W CA 0.217 57.608 57.345 0.077 0.000 1.236 753 W CB -1.216 28.284 29.460 0.066 0.000 1.130 753 W HN 0.019 nan 8.180 nan 0.000 0.541 754 F N 2.069 121.328 119.950 -1.151 0.000 2.146 754 F HA -0.096 4.431 4.527 0.000 0.000 0.298 754 F C 2.428 177.952 175.800 -0.460 0.000 1.096 754 F CA 2.078 59.435 58.000 -1.072 0.000 1.275 754 F CB -0.626 37.621 39.000 -1.256 0.000 1.008 754 F HN -0.264 nan 8.300 nan 0.000 0.480 755 L N -0.190 120.913 121.223 -0.199 0.000 2.093 755 L HA -0.187 4.153 4.340 0.000 0.000 0.208 755 L C 2.049 178.849 176.870 -0.117 0.000 1.085 755 L CA 1.178 55.942 54.840 -0.127 0.000 0.755 755 L CB -0.834 41.248 42.059 0.038 0.000 0.904 755 L HN 0.077 nan 8.230 nan 0.000 0.435 756 D N 0.269 120.640 120.400 -0.049 0.000 2.178 756 D HA -0.194 4.446 4.640 0.000 0.000 0.201 756 D C 2.086 178.348 176.300 -0.064 0.000 0.980 756 D CA 1.082 55.085 54.000 0.006 0.000 0.842 756 D CB 0.037 40.877 40.800 0.068 0.000 0.948 756 D HN 0.246 nan 8.370 nan 0.000 0.472 757 K N 0.532 120.849 120.400 -0.138 0.000 2.097 757 K HA -0.049 4.271 4.320 0.000 0.000 0.206 757 K C 2.241 178.663 176.600 -0.298 0.000 1.049 757 K CA 0.485 56.658 56.287 -0.189 0.000 0.933 757 K CB -0.008 32.357 32.500 -0.225 0.000 0.717 757 K HN 0.082 nan 8.250 nan 0.000 0.442 758 L N 0.161 121.127 121.223 -0.429 0.000 2.083 758 L HA -0.178 4.162 4.340 0.000 0.000 0.209 758 L C 2.255 178.847 176.870 -0.463 0.000 1.083 758 L CA 0.813 55.330 54.840 -0.540 0.000 0.752 758 L CB -0.416 41.116 42.059 -0.877 0.000 0.899 758 L HN 0.037 nan 8.230 nan 0.000 0.433 759 V N -0.003 119.763 119.914 -0.248 0.000 2.343 759 V HA -0.290 3.830 4.120 0.000 0.000 0.247 759 V C 2.146 178.220 176.094 -0.034 0.000 1.051 759 V CA 1.945 64.246 62.300 0.002 0.000 1.036 759 V CB -0.538 31.362 31.823 0.130 0.000 0.654 759 V HN 0.462 nan 8.190 nan 0.000 0.451 760 D N -0.407 119.948 120.400 -0.075 0.000 2.117 760 D HA -0.171 4.469 4.640 0.000 0.000 0.198 760 D C 2.176 178.408 176.300 -0.114 0.000 0.982 760 D CA 1.328 55.285 54.000 -0.071 0.000 0.828 760 D CB -0.094 40.661 40.800 -0.076 0.000 0.967 760 D HN 0.442 nan 8.370 nan 0.000 0.464 761 E N 0.550 120.620 120.200 -0.217 0.000 2.047 761 E HA -0.027 4.323 4.350 0.000 0.000 0.191 761 E C 2.197 178.695 176.600 -0.170 0.000 0.987 761 E CA 0.560 56.749 56.400 -0.352 0.000 0.799 761 E CB -0.137 29.125 29.700 -0.730 0.000 0.752 761 E HN 0.258 nan 8.360 nan 0.000 0.449 762 I N -1.112 119.379 120.570 -0.131 0.000 2.617 762 I HA 0.009 4.179 4.170 0.000 0.000 0.256 762 I C 1.681 177.914 176.117 0.194 0.000 1.167 762 I CA 0.751 62.051 61.300 -0.000 0.000 1.469 762 I CB -0.208 37.620 38.000 -0.287 0.000 1.098 762 I HN 0.389 nan 8.210 nan 0.000 0.436 763 G N 1.319 110.173 108.800 0.089 0.000 2.179 763 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 763 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 763 G C 0.121 175.090 174.900 0.116 0.000 0.977 763 G CA 0.355 45.514 45.100 0.098 0.000 0.641 763 G HN 0.343 nan 8.290 nan 0.000 0.533 764 V N -1.286 118.712 119.914 0.141 0.000 3.206 764 V HA 0.910 5.030 4.120 0.000 0.000 0.305 764 V C 0.681 176.895 176.094 0.200 0.000 1.257 764 V CA 1.261 63.652 62.300 0.152 0.000 1.057 764 V CB 1.705 33.615 31.823 0.145 0.000 1.075 764 V HN 2.413 nan 8.190 nan 0.000 0.443 765 G N 1.891 110.781 108.800 0.150 0.000 2.698 765 G HA2 0.133 4.094 3.960 0.000 0.000 0.225 765 G HA3 0.133 4.094 3.960 0.000 0.000 0.225 765 G C -1.273 173.694 174.900 0.110 0.000 1.345 765 G CA 0.555 45.660 45.100 0.009 0.000 0.871 765 G HN 2.448 nan 8.290 nan 0.000 0.540 766 Y N -4.096 116.106 120.300 -0.164 0.000 2.689 766 Y HA 0.710 5.260 4.550 0.000 0.000 0.333 766 Y C -0.453 175.409 175.900 -0.064 0.000 1.208 766 Y CA -1.367 56.710 58.100 -0.039 0.000 1.055 766 Y CB 0.829 39.270 38.460 -0.032 0.000 1.304 766 Y HN 0.904 nan 8.280 nan 0.000 0.455 767 V N 3.579 123.596 119.914 0.171 0.000 2.394 767 V HA 0.554 4.674 4.120 0.000 0.000 0.282 767 V C -0.093 176.120 176.094 0.198 0.000 1.031 767 V CA -0.716 61.649 62.300 0.108 0.000 0.881 767 V CB 1.160 33.062 31.823 0.132 0.000 0.982 767 V HN 0.823 nan 8.190 nan 0.000 0.451 768 R N 3.414 123.984 120.500 0.117 0.000 2.604 768 R HA 0.425 4.765 4.340 0.000 0.000 0.287 768 R C -1.417 174.934 176.300 0.085 0.000 0.970 768 R CA -0.476 55.715 56.100 0.153 0.000 0.946 768 R CB 1.950 32.343 30.300 0.155 0.000 1.127 768 R HN 0.771 nan 8.270 nan 0.000 0.473 769 D N 2.559 123.005 120.400 0.077 0.000 2.375 769 D HA 0.259 4.899 4.640 0.000 0.000 0.247 769 D C -0.682 175.644 176.300 0.043 0.000 1.061 769 D CA -0.465 53.568 54.000 0.055 0.000 0.834 769 D CB 1.056 41.888 40.800 0.053 0.000 1.247 769 D HN 0.680 nan 8.370 nan 0.000 0.489 770 R N 2.803 123.323 120.500 0.034 0.000 2.647 770 R HA 0.545 4.886 4.340 0.000 0.000 0.295 770 R C 0.787 177.100 176.300 0.022 0.000 1.267 770 R CA -0.423 55.693 56.100 0.026 0.000 1.386 770 R CB 0.344 30.657 30.300 0.022 0.000 1.309 770 R HN 0.552 nan 8.270 nan 0.000 0.692 771 G N 1.360 110.175 108.800 0.024 0.000 2.669 771 G HA2 -0.413 3.548 3.960 0.000 0.000 0.250 771 G HA3 -0.413 3.548 3.960 0.000 0.000 0.250 771 G C 0.741 175.656 174.900 0.024 0.000 1.247 771 G CA 0.166 45.279 45.100 0.022 0.000 0.958 771 G HN 0.597 nan 8.290 nan 0.000 0.559 772 S N -0.294 115.418 115.700 0.020 0.000 2.603 772 S HA 0.517 4.987 4.470 0.000 0.000 0.220 772 S C 0.662 175.274 174.600 0.020 0.000 0.967 772 S CA 1.191 59.404 58.200 0.021 0.000 0.920 772 S CB 0.347 63.557 63.200 0.017 0.000 0.773 772 S HN 1.406 nan 8.310 nan 0.000 0.529 773 V N 1.043 120.968 119.914 0.019 0.000 2.823 773 V HA 0.665 4.785 4.120 0.000 0.000 0.312 773 V C -0.353 175.754 176.094 0.022 0.000 1.072 773 V CA -0.598 61.712 62.300 0.017 0.000 0.937 773 V CB 2.166 33.994 31.823 0.008 0.000 1.013 773 V HN 0.338 nan 8.190 nan 0.000 0.430 774 S N 1.813 117.528 115.700 0.025 0.000 2.667 774 S HA 0.781 5.251 4.470 0.000 0.000 0.292 774 S C -1.633 172.981 174.600 0.025 0.000 1.126 774 S CA -0.843 57.375 58.200 0.031 0.000 0.881 774 S CB 2.076 65.302 63.200 0.042 0.000 1.132 774 S HN 0.877 nan 8.310 nan 0.000 0.492 775 D N 0.201 120.610 120.400 0.015 0.000 2.934 775 D HA 0.339 4.979 4.640 0.000 0.000 0.230 775 D C -1.645 174.630 176.300 -0.043 0.000 1.204 775 D CA -0.485 53.508 54.000 -0.013 0.000 0.873 775 D CB 1.068 41.832 40.800 -0.060 0.000 1.645 775 D HN 0.461 nan 8.370 nan 0.000 0.502 776 Y N 2.134 122.355 120.300 -0.131 0.000 2.304 776 Y HA 0.622 5.172 4.550 0.001 0.000 0.328 776 Y C -1.162 174.572 175.900 -0.277 0.000 1.123 776 Y CA -0.221 57.768 58.100 -0.185 0.000 1.218 776 Y CB 0.500 38.879 38.460 -0.135 0.000 1.207 776 Y HN 0.364 nan 8.280 nan 0.000 0.495 777 I N 7.283 127.081 120.570 -1.287 0.000 2.582 777 I HA 0.330 4.501 4.170 0.000 0.000 0.292 777 I C -1.669 173.811 176.117 -1.062 0.000 1.066 777 I CA -1.089 59.600 61.300 -1.019 0.000 1.053 777 I CB 2.134 39.639 38.000 -0.826 0.000 1.241 777 I HN 0.548 nan 8.210 nan 0.000 0.421 778 L N 4.989 125.918 121.223 -0.490 0.000 2.446 778 L HA 0.489 4.830 4.340 0.000 0.000 0.268 778 L C -0.212 176.664 176.870 0.011 0.000 0.975 778 L CA 0.598 55.326 54.840 -0.186 0.000 0.848 778 L CB 1.768 43.842 42.059 0.026 0.000 1.225 778 L HN 0.568 nan 8.230 nan 0.000 0.410 779 S N 1.583 117.304 115.700 0.035 0.000 2.589 779 S HA 0.241 4.711 4.470 0.000 0.000 0.235 779 S C -0.001 174.666 174.600 0.112 0.000 1.051 779 S CA -0.279 57.974 58.200 0.089 0.000 0.978 779 S CB 0.233 63.485 63.200 0.085 0.000 0.929 779 S HN 0.687 nan 8.310 nan 0.000 0.523 780 E N 1.870 122.138 120.200 0.113 0.000 2.585 780 E HA 0.025 4.375 4.350 0.000 0.000 0.252 780 E C 0.569 177.247 176.600 0.130 0.000 0.981 780 E CA 0.003 56.473 56.400 0.116 0.000 0.943 780 E CB 0.351 30.119 29.700 0.113 0.000 0.923 780 E HN 0.359 nan 8.360 nan 0.000 0.486 781 I N 3.517 124.163 120.570 0.127 0.000 2.127 781 I HA -0.349 3.821 4.170 0.000 0.000 0.241 781 I C 2.554 178.767 176.117 0.160 0.000 1.075 781 I CA 1.414 62.799 61.300 0.142 0.000 1.334 781 I CB -0.361 37.714 38.000 0.124 0.000 1.040 781 I HN 0.534 nan 8.210 nan 0.000 0.405 782 K N 0.915 121.394 120.400 0.131 0.000 2.009 782 K HA -0.169 4.151 4.320 0.000 0.000 0.210 782 K C -0.472 176.237 176.600 0.181 0.000 1.049 782 K CA 1.788 58.153 56.287 0.131 0.000 0.929 782 K CB -0.854 31.701 32.500 0.092 0.000 0.714 782 K HN 0.175 nan 8.250 nan 0.000 0.440 783 P HA -0.142 nan 4.420 nan 0.000 0.217 783 P C 1.241 178.688 177.300 0.244 0.000 1.150 783 P CA 0.758 63.979 63.100 0.201 0.000 0.832 783 P CB 0.037 31.838 31.700 0.167 0.000 0.787 784 L N -0.768 120.587 121.223 0.219 0.000 2.017 784 L HA -0.194 4.146 4.340 0.000 0.000 0.208 784 L C 2.417 179.426 176.870 0.232 0.000 1.073 784 L CA 1.998 56.977 54.840 0.232 0.000 0.745 784 L CB -1.587 40.594 42.059 0.202 0.000 0.894 784 L HN 0.074 nan 8.230 nan 0.000 0.432 785 H N -0.642 118.511 119.070 0.139 0.000 2.352 785 H HA -0.199 4.357 4.556 0.000 0.000 0.299 785 H C 2.066 177.456 175.328 0.104 0.000 1.097 785 H CA 1.999 58.109 56.048 0.103 0.000 1.311 785 H CB -0.006 29.808 29.762 0.086 0.000 1.377 785 H HN 0.498 nan 8.280 nan 0.000 0.504 786 N N 0.057 118.924 118.700 0.279 0.000 2.120 786 N HA -0.179 4.561 4.740 0.000 0.000 0.188 786 N C 1.957 177.610 175.510 0.240 0.000 1.024 786 N CA 1.414 54.611 53.050 0.244 0.000 0.852 786 N CB -0.627 38.015 38.487 0.258 0.000 1.003 786 N HN 0.266 nan 8.380 nan 0.000 0.424 787 F N 0.766 120.793 119.950 0.128 0.000 2.113 787 F HA 0.082 4.609 4.527 0.000 0.000 0.297 787 F C 1.884 177.613 175.800 -0.118 0.000 1.103 787 F CA 1.120 59.135 58.000 0.026 0.000 1.248 787 F CB -0.435 38.486 39.000 -0.131 0.000 0.999 787 F HN 0.048 nan 8.300 nan 0.000 0.475 788 L N -0.394 120.647 121.223 -0.303 0.000 2.083 788 L HA -0.217 4.124 4.340 0.000 0.000 0.209 788 L C 2.331 178.978 176.870 -0.373 0.000 1.083 788 L CA 1.732 56.314 54.840 -0.431 0.000 0.752 788 L CB -1.130 40.813 42.059 -0.193 0.000 0.899 788 L HN 0.168 nan 8.230 nan 0.000 0.433 789 T N -0.789 113.578 114.554 -0.312 0.000 2.759 789 T HA -0.253 4.097 4.350 0.000 0.000 0.269 789 T C 1.848 176.426 174.700 -0.202 0.000 1.042 789 T CA 1.393 63.336 62.100 -0.261 0.000 1.140 789 T CB -0.131 68.609 68.868 -0.213 0.000 0.864 789 T HN 0.426 nan 8.240 nan 0.000 0.455 790 Q N -0.326 119.369 119.800 -0.174 0.000 2.269 790 Q HA 0.154 4.494 4.340 0.000 0.000 0.201 790 Q C 2.134 178.043 176.000 -0.151 0.000 0.946 790 Q CA 0.518 56.268 55.803 -0.089 0.000 0.877 790 Q CB -0.089 28.711 28.738 0.104 0.000 0.963 790 Q HN 0.327 nan 8.270 nan 0.000 0.472 791 L N 0.682 121.672 121.223 -0.389 0.000 2.209 791 L HA -0.100 4.240 4.340 0.000 0.000 0.207 791 L C 2.370 179.107 176.870 -0.222 0.000 1.094 791 L CA 1.285 55.920 54.840 -0.340 0.000 0.790 791 L CB -0.310 41.305 42.059 -0.740 0.000 0.932 791 L HN 0.136 nan 8.230 nan 0.000 0.447 792 Q N 0.513 120.147 119.800 -0.278 0.000 2.118 792 Q HA -0.231 4.110 4.340 0.000 0.000 0.211 792 Q C -0.513 175.315 176.000 -0.287 0.000 0.998 792 Q CA 2.760 58.420 55.803 -0.238 0.000 0.872 792 Q CB -1.485 27.120 28.738 -0.222 0.000 0.925 792 Q HN 0.349 nan 8.270 nan 0.000 0.414 793 P HA -0.105 nan 4.420 nan 0.000 0.221 793 P C 0.382 177.282 177.300 -0.665 0.000 1.145 793 P CA 1.162 63.865 63.100 -0.663 0.000 0.795 793 P CB -0.239 30.859 31.700 -1.004 0.000 0.775 794 F N -2.351 117.549 119.950 -0.084 0.000 2.704 794 F HA 0.219 4.747 4.527 0.000 0.000 0.304 794 F C 1.094 176.854 175.800 -0.066 0.000 1.094 794 F CA -0.476 57.483 58.000 -0.069 0.000 1.275 794 F CB -0.691 38.265 39.000 -0.072 0.000 1.073 794 F HN -0.249 nan 8.300 nan 0.000 0.586 795 L N 0.932 122.177 121.223 0.037 0.000 2.397 795 L HA 0.190 4.530 4.340 0.000 0.000 0.271 795 L C 1.177 178.046 176.870 -0.001 0.000 1.148 795 L CA 0.192 55.042 54.840 0.017 0.000 0.825 795 L CB 1.058 43.110 42.059 -0.011 0.000 1.117 795 L HN 0.073 nan 8.230 nan 0.000 0.456 796 K N 1.925 122.326 120.400 0.001 0.000 2.403 796 K HA 0.237 4.557 4.320 0.000 0.000 0.199 796 K C 1.448 178.038 176.600 -0.017 0.000 1.199 796 K CA 0.195 56.477 56.287 -0.009 0.000 0.924 796 K CB 0.483 32.980 32.500 -0.005 0.000 1.137 796 K HN 0.492 nan 8.250 nan 0.000 0.510 797 L N 0.562 121.776 121.223 -0.015 0.000 2.357 797 L HA 0.092 4.432 4.340 0.000 0.000 0.211 797 L C 1.059 177.921 176.870 -0.013 0.000 1.075 797 L CA 0.874 55.703 54.840 -0.018 0.000 0.830 797 L CB 0.170 42.215 42.059 -0.024 0.000 0.996 797 L HN -0.024 nan 8.230 nan 0.000 0.467 798 K N -0.426 119.971 120.400 -0.004 0.000 2.514 798 K HA 0.086 4.406 4.320 0.000 0.000 0.207 798 K C 1.306 177.902 176.600 -0.005 0.000 1.035 798 K CA -0.147 56.143 56.287 0.004 0.000 1.113 798 K CB 0.722 33.241 32.500 0.031 0.000 0.846 798 K HN 0.108 nan 8.250 nan 0.000 0.491 799 Q N 1.693 121.478 119.800 -0.024 0.000 2.079 799 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 799 Q C 1.326 177.295 176.000 -0.052 0.000 0.974 799 Q CA 1.570 57.345 55.803 -0.047 0.000 0.840 799 Q CB 0.262 28.966 28.738 -0.058 0.000 0.898 799 Q HN 0.189 nan 8.270 nan 0.000 0.430 800 K N -0.113 120.260 120.400 -0.045 0.000 2.057 800 K HA -0.209 4.111 4.320 0.000 0.000 0.207 800 K C 2.181 178.755 176.600 -0.045 0.000 1.049 800 K CA 1.696 57.952 56.287 -0.051 0.000 0.931 800 K CB 0.002 32.475 32.500 -0.044 0.000 0.714 800 K HN 0.189 nan 8.250 nan 0.000 0.440 801 Q N 0.240 120.027 119.800 -0.023 0.000 2.084 801 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 801 Q C 2.050 178.047 176.000 -0.004 0.000 0.978 801 Q CA 1.777 57.577 55.803 -0.004 0.000 0.844 801 Q CB -0.250 28.500 28.738 0.019 0.000 0.898 801 Q HN 0.357 nan 8.270 nan 0.000 0.426 802 A N 0.989 123.801 122.820 -0.013 0.000 1.877 802 A HA -0.242 4.078 4.320 0.000 0.000 0.216 802 A C 1.811 179.358 177.584 -0.063 0.000 1.186 802 A CA 1.695 53.713 52.037 -0.031 0.000 0.620 802 A CB -0.638 18.325 19.000 -0.062 0.000 0.822 802 A HN 0.315 nan 8.150 nan 0.000 0.443 803 N N 0.200 118.852 118.700 -0.080 0.000 2.069 803 N HA -0.135 4.605 4.740 0.000 0.000 0.191 803 N C 1.666 177.110 175.510 -0.110 0.000 1.031 803 N CA 1.535 54.523 53.050 -0.103 0.000 0.852 803 N CB -0.569 37.851 38.487 -0.111 0.000 1.018 803 N HN 0.511 nan 8.380 nan 0.000 0.423 804 L N 0.282 121.444 121.223 -0.101 0.000 2.046 804 L HA -0.112 4.228 4.340 0.000 0.000 0.208 804 L C 2.260 179.112 176.870 -0.029 0.000 1.077 804 L CA 0.674 55.445 54.840 -0.114 0.000 0.747 804 L CB -0.365 41.650 42.059 -0.073 0.000 0.896 804 L HN -0.024 nan 8.230 nan 0.000 0.432 805 V N 0.044 119.965 119.914 0.012 0.000 2.343 805 V HA -0.290 3.830 4.120 0.000 0.000 0.247 805 V C 2.358 178.495 176.094 0.072 0.000 1.051 805 V CA 1.624 63.962 62.300 0.064 0.000 1.036 805 V CB -0.346 31.520 31.823 0.071 0.000 0.654 805 V HN 0.350 nan 8.190 nan 0.000 0.451 806 L N -0.264 120.967 121.223 0.013 0.000 2.131 806 L HA -0.204 4.136 4.340 0.000 0.000 0.210 806 L C 2.555 179.479 176.870 0.091 0.000 1.092 806 L CA 1.782 56.639 54.840 0.027 0.000 0.759 806 L CB -0.557 41.443 42.059 -0.098 0.000 0.903 806 L HN 0.324 nan 8.230 nan 0.000 0.435 807 K N 0.844 121.244 120.400 -0.000 0.000 2.057 807 K HA -0.147 4.173 4.320 0.000 0.000 0.206 807 K C 2.112 178.796 176.600 0.141 0.000 1.050 807 K CA 1.203 57.459 56.287 -0.053 0.000 0.935 807 K CB -0.021 32.274 32.500 -0.342 0.000 0.715 807 K HN 0.176 nan 8.250 nan 0.000 0.439 808 I N 1.112 121.822 120.570 0.232 0.000 2.142 808 I HA -0.314 3.857 4.170 0.000 0.000 0.240 808 I C 2.276 178.550 176.117 0.262 0.000 1.078 808 I CA 1.274 62.804 61.300 0.384 0.000 1.343 808 I CB -0.249 37.928 38.000 0.294 0.000 1.046 808 I HN 0.185 nan 8.210 nan 0.000 0.405 809 I N 0.679 121.378 120.570 0.216 0.000 2.145 809 I HA -0.342 3.828 4.170 0.000 0.000 0.244 809 I C 2.281 178.491 176.117 0.154 0.000 1.075 809 I CA 1.727 63.145 61.300 0.197 0.000 1.332 809 I CB -0.433 37.732 38.000 0.275 0.000 1.033 809 I HN 0.266 nan 8.210 nan 0.000 0.410 810 E N -0.065 120.232 120.200 0.162 0.000 2.409 810 E HA -0.201 4.149 4.350 0.000 0.000 0.198 810 E C 1.891 178.569 176.600 0.130 0.000 1.024 810 E CA 0.592 57.054 56.400 0.105 0.000 0.861 810 E CB 0.101 29.866 29.700 0.109 0.000 0.788 810 E HN 0.451 nan 8.360 nan 0.000 0.521 811 Q N -0.390 119.526 119.800 0.193 0.000 2.352 811 Q HA 0.114 4.454 4.340 0.000 0.000 0.212 811 Q C 2.081 178.165 176.000 0.140 0.000 0.888 811 Q CA 0.052 55.970 55.803 0.192 0.000 0.934 811 Q CB 0.383 29.301 28.738 0.300 0.000 1.093 811 Q HN 0.363 nan 8.270 nan 0.000 0.523 812 L N 1.028 122.335 121.223 0.142 0.000 2.064 812 L HA -0.236 4.104 4.340 0.000 0.000 0.216 812 L C -0.550 176.398 176.870 0.129 0.000 1.077 812 L CA 1.768 56.691 54.840 0.139 0.000 0.766 812 L CB -1.758 40.382 42.059 0.135 0.000 0.890 812 L HN 0.160 nan 8.230 nan 0.000 0.435 813 P HA -0.161 nan 4.420 nan 0.000 0.213 813 P C 1.825 179.181 177.300 0.093 0.000 1.170 813 P CA 1.877 65.028 63.100 0.086 0.000 0.898 813 P CB -0.049 31.689 31.700 0.064 0.000 0.787 814 S N -0.986 114.769 115.700 0.091 0.000 2.515 814 S HA 0.052 4.522 4.470 0.000 0.000 0.231 814 S C 1.880 176.545 174.600 0.108 0.000 0.987 814 S CA 0.777 59.030 58.200 0.088 0.000 0.936 814 S CB -1.085 62.160 63.200 0.075 0.000 0.766 814 S HN 0.080 nan 8.310 nan 0.000 0.528 815 A N 1.188 124.088 122.820 0.134 0.000 2.123 815 A HA 0.290 4.610 4.320 0.000 0.000 0.214 815 A C 1.993 179.774 177.584 0.327 0.000 1.152 815 A CA 0.611 52.760 52.037 0.186 0.000 0.728 815 A CB -0.377 18.721 19.000 0.164 0.000 0.814 815 A HN 0.482 nan 8.150 nan 0.000 0.464 816 K N 0.014 120.566 120.400 0.253 0.000 2.551 816 K HA 0.030 4.350 4.320 0.000 0.000 0.192 816 K C 1.018 177.735 176.600 0.194 0.000 1.027 816 K CA 0.704 57.126 56.287 0.224 0.000 1.059 816 K CB 0.077 32.646 32.500 0.114 0.000 0.831 816 K HN 0.728 nan 8.250 nan 0.000 0.508 817 E N -1.263 119.080 120.200 0.238 0.000 2.625 817 E HA 0.062 4.412 4.350 0.000 0.000 0.185 817 E C -0.075 176.699 176.600 0.290 0.000 1.085 817 E CA -0.268 56.250 56.400 0.197 0.000 1.137 817 E CB -0.113 29.654 29.700 0.113 0.000 1.687 817 E HN -0.072 nan 8.360 nan 0.000 0.512 818 S N 2.144 117.949 115.700 0.175 0.000 2.516 818 S HA 0.059 4.530 4.470 0.000 0.000 0.282 818 S C -1.957 172.650 174.600 0.011 0.000 1.286 818 S CA -1.317 56.946 58.200 0.104 0.000 1.066 818 S CB 0.633 63.858 63.200 0.043 0.000 0.884 818 S HN -0.097 nan 8.310 nan 0.000 0.491 819 P HA -0.018 nan 4.420 nan 0.000 0.222 819 P C 0.259 177.390 177.300 -0.282 0.000 1.147 819 P CA 0.831 63.626 63.100 -0.508 0.000 0.790 819 P CB 0.137 31.668 31.700 -0.281 0.000 0.780 820 D N -0.911 119.406 120.400 -0.139 0.000 2.137 820 D HA -0.106 4.534 4.640 0.000 0.000 0.202 820 D C 1.879 178.101 176.300 -0.128 0.000 0.970 820 D CA 1.074 55.006 54.000 -0.112 0.000 0.837 820 D CB -0.411 40.350 40.800 -0.065 0.000 0.981 820 D HN 0.007 nan 8.370 nan 0.000 0.475 821 K N -0.052 120.293 120.400 -0.091 0.000 2.026 821 K HA -0.075 4.246 4.320 0.000 0.000 0.208 821 K C 1.782 178.291 176.600 -0.152 0.000 1.048 821 K CA 0.682 56.909 56.287 -0.101 0.000 0.929 821 K CB -0.535 31.958 32.500 -0.013 0.000 0.713 821 K HN 0.055 nan 8.250 nan 0.000 0.439 822 F N 0.781 120.572 119.950 -0.264 0.000 2.126 822 F HA -0.158 4.369 4.527 0.000 0.000 0.299 822 F C 1.738 177.346 175.800 -0.320 0.000 1.096 822 F CA 1.314 59.147 58.000 -0.279 0.000 1.255 822 F CB -0.239 38.503 39.000 -0.430 0.000 0.997 822 F HN 0.014 nan 8.300 nan 0.000 0.479 823 L N 0.136 121.196 121.223 -0.272 0.000 2.017 823 L HA -0.244 4.097 4.340 0.000 0.000 0.208 823 L C 2.493 179.125 176.870 -0.397 0.000 1.073 823 L CA 2.207 56.858 54.840 -0.316 0.000 0.745 823 L CB -0.682 41.256 42.059 -0.201 0.000 0.894 823 L HN 0.294 nan 8.230 nan 0.000 0.432 824 E N -0.539 119.416 120.200 -0.408 0.000 2.077 824 E HA -0.201 4.149 4.350 0.000 0.000 0.193 824 E C 2.125 178.148 176.600 -0.962 0.000 0.989 824 E CA 1.435 57.515 56.400 -0.534 0.000 0.800 824 E CB 0.154 29.580 29.700 -0.458 0.000 0.746 824 E HN 0.320 nan 8.360 nan 0.000 0.452 825 V N 0.507 119.836 119.914 -0.975 0.000 2.490 825 V HA -0.297 3.823 4.120 0.000 0.000 0.250 825 V C 2.444 178.159 176.094 -0.632 0.000 1.061 825 V CA 1.470 63.154 62.300 -1.025 0.000 1.064 825 V CB -0.424 31.028 31.823 -0.619 0.000 0.670 825 V HN 0.527 nan 8.190 nan 0.000 0.461 826 C N -0.122 118.804 119.300 -0.624 0.000 2.419 826 C HA -0.127 4.333 4.460 0.000 0.000 0.281 826 C C 2.898 177.726 174.990 -0.269 0.000 1.336 826 C CA 1.572 60.313 59.018 -0.462 0.000 1.770 826 C CB -1.256 26.169 27.740 -0.525 0.000 1.929 826 C HN 0.642 nan 8.230 nan 0.000 0.509 827 T N -0.305 114.074 114.554 -0.292 0.000 2.777 827 T HA -0.136 4.214 4.350 0.000 0.000 0.266 827 T C 1.443 176.196 174.700 0.087 0.000 1.040 827 T CA 1.179 63.211 62.100 -0.114 0.000 1.141 827 T CB -0.220 68.579 68.868 -0.114 0.000 0.868 827 T HN 0.598 nan 8.240 nan 0.000 0.444 828 W N 1.198 122.447 121.300 -0.086 0.000 2.374 828 W HA 0.049 4.709 4.660 0.000 0.000 0.288 828 W C 2.250 178.734 176.519 -0.058 0.000 1.218 828 W CA -0.462 56.846 57.345 -0.062 0.000 1.245 828 W CB -1.572 27.856 29.460 -0.053 0.000 1.126 828 W HN 0.111 nan 8.180 nan 0.000 0.545 829 V N 0.698 120.688 119.914 0.127 0.000 2.427 829 V HA -0.257 3.863 4.120 0.000 0.000 0.248 829 V C 2.028 178.140 176.094 0.031 0.000 1.051 829 V CA 2.136 64.466 62.300 0.049 0.000 1.048 829 V CB -0.803 31.002 31.823 -0.031 0.000 0.666 829 V HN -0.003 nan 8.190 nan 0.000 0.456 830 D N -0.133 120.276 120.400 0.015 0.000 2.117 830 D HA -0.202 4.439 4.640 0.000 0.000 0.197 830 D C 2.285 178.600 176.300 0.025 0.000 0.987 830 D CA 1.261 55.266 54.000 0.007 0.000 0.829 830 D CB -0.234 40.563 40.800 -0.004 0.000 0.961 830 D HN 0.524 nan 8.370 nan 0.000 0.460 831 Q N 0.031 119.862 119.800 0.053 0.000 2.124 831 Q HA -0.071 4.270 4.340 0.000 0.000 0.202 831 Q C 2.488 178.503 176.000 0.025 0.000 0.977 831 Q CA 0.685 56.512 55.803 0.041 0.000 0.850 831 Q CB 0.028 28.798 28.738 0.054 0.000 0.901 831 Q HN 0.366 nan 8.270 nan 0.000 0.429 832 I N 0.449 121.040 120.570 0.035 0.000 2.202 832 I HA -0.246 3.924 4.170 0.000 0.000 0.242 832 I C 2.414 178.540 176.117 0.016 0.000 1.091 832 I CA 0.906 62.221 61.300 0.025 0.000 1.368 832 I CB -0.414 37.609 38.000 0.039 0.000 1.058 832 I HN 0.139 nan 8.210 nan 0.000 0.410 833 A N 0.787 123.617 122.820 0.015 0.000 1.972 833 A HA -0.154 4.167 4.320 0.000 0.000 0.219 833 A C 2.505 180.090 177.584 0.003 0.000 1.169 833 A CA 1.829 53.870 52.037 0.007 0.000 0.635 833 A CB -0.716 18.286 19.000 0.004 0.000 0.810 833 A HN 0.447 nan 8.150 nan 0.000 0.446 834 A N -0.526 122.296 122.820 0.004 0.000 1.969 834 A HA 0.075 4.395 4.320 0.000 0.000 0.218 834 A C 2.088 179.670 177.584 -0.003 0.000 1.169 834 A CA 1.297 53.334 52.037 -0.000 0.000 0.635 834 A CB -0.439 18.561 19.000 0.001 0.000 0.810 834 A HN 0.468 nan 8.150 nan 0.000 0.445 835 L N -0.325 120.897 121.223 -0.002 0.000 2.179 835 L HA -0.032 4.309 4.340 0.000 0.000 0.208 835 L C 0.654 177.520 176.870 -0.007 0.000 1.096 835 L CA 0.051 54.887 54.840 -0.007 0.000 0.779 835 L CB -0.466 41.588 42.059 -0.007 0.000 0.922 835 L HN 0.301 nan 8.230 nan 0.000 0.443 836 N N 0.101 118.799 118.700 -0.004 0.000 2.347 836 N HA 0.021 4.761 4.740 0.000 0.000 0.253 836 N C -0.253 175.251 175.510 -0.010 0.000 1.274 836 N CA -0.085 52.961 53.050 -0.006 0.000 0.941 836 N CB 0.303 38.788 38.487 -0.002 0.000 1.200 836 N HN -0.052 nan 8.380 nan 0.000 0.514 837 D N -0.091 120.301 120.400 -0.014 0.000 2.845 837 D HA -0.003 4.637 4.640 0.000 0.000 0.235 837 D C -0.165 176.127 176.300 -0.013 0.000 1.158 837 D CA 0.174 54.165 54.000 -0.016 0.000 0.990 837 D CB -0.414 40.373 40.800 -0.021 0.000 1.094 837 D HN 0.167 nan 8.370 nan 0.000 0.486 838 S N 0.708 116.403 115.700 -0.010 0.000 2.516 838 S HA 0.071 4.541 4.470 0.000 0.000 0.282 838 S C 1.055 175.650 174.600 -0.007 0.000 1.286 838 S CA 0.065 58.261 58.200 -0.007 0.000 1.066 838 S CB 0.415 63.612 63.200 -0.005 0.000 0.884 838 S HN 0.272 nan 8.310 nan 0.000 0.491 839 K N 1.929 122.325 120.400 -0.007 0.000 2.558 839 K HA 0.107 4.427 4.320 0.000 0.000 0.215 839 K C 0.529 177.127 176.600 -0.004 0.000 1.298 839 K CA 0.104 56.388 56.287 -0.006 0.000 1.008 839 K CB 0.711 33.206 32.500 -0.008 0.000 1.073 839 K HN 0.643 nan 8.250 nan 0.000 0.606 840 T N -1.294 113.258 114.554 -0.003 0.000 3.399 840 T HA 0.233 4.583 4.350 0.000 0.000 0.305 840 T C -0.030 174.671 174.700 0.002 0.000 0.983 840 T CA -0.586 61.514 62.100 -0.000 0.000 0.967 840 T CB 0.155 69.023 68.868 -0.000 0.000 1.186 840 T HN -0.012 nan 8.240 nan 0.000 0.504 841 R N 1.238 121.739 120.500 0.001 0.000 2.491 841 R HA 0.429 4.770 4.340 0.000 0.000 0.283 841 R C 0.599 176.901 176.300 0.004 0.000 1.072 841 R CA -0.019 56.083 56.100 0.003 0.000 1.048 841 R CB 0.583 30.883 30.300 0.000 0.000 0.983 841 R HN 0.252 nan 8.270 nan 0.000 0.450 842 K N 1.001 121.406 120.400 0.009 0.000 2.431 842 K HA 0.130 4.450 4.320 0.000 0.000 0.213 842 K C -0.196 176.413 176.600 0.014 0.000 1.258 842 K CA 0.209 56.503 56.287 0.013 0.000 0.845 842 K CB 0.475 32.986 32.500 0.019 0.000 1.498 842 K HN 0.495 nan 8.250 nan 0.000 0.451 843 T N 1.993 116.561 114.554 0.022 0.000 2.752 843 T HA 0.130 4.480 4.350 0.000 0.000 0.295 843 T C -0.033 174.661 174.700 -0.010 0.000 0.923 843 T CA 0.297 62.412 62.100 0.025 0.000 1.112 843 T CB 1.177 70.084 68.868 0.065 0.000 0.884 843 T HN 0.064 nan 8.240 nan 0.000 0.525 844 T N 0.783 115.317 114.554 -0.033 0.000 2.762 844 T HA 0.403 4.753 4.350 0.000 0.000 0.272 844 T C 1.690 176.326 174.700 -0.107 0.000 0.982 844 T CA -0.175 61.891 62.100 -0.058 0.000 1.013 844 T CB 0.959 69.803 68.868 -0.040 0.000 1.309 844 T HN 0.507 nan 8.240 nan 0.000 0.572 845 S N 0.280 115.909 115.700 -0.118 0.000 2.436 845 S HA -0.010 4.461 4.470 0.000 0.000 0.228 845 S C 1.450 175.976 174.600 -0.124 0.000 1.014 845 S CA 0.522 58.625 58.200 -0.161 0.000 0.950 845 S CB -0.307 62.795 63.200 -0.163 0.000 0.784 845 S HN 0.652 nan 8.310 nan 0.000 0.504 846 E N 2.037 122.188 120.200 -0.083 0.000 2.072 846 E HA -0.094 4.256 4.350 0.000 0.000 0.191 846 E C 2.434 179.005 176.600 -0.048 0.000 0.985 846 E CA 1.716 58.082 56.400 -0.057 0.000 0.801 846 E CB -1.263 28.415 29.700 -0.036 0.000 0.750 846 E HN 0.794 nan 8.360 nan 0.000 0.452 847 T N -0.509 114.017 114.554 -0.047 0.000 2.962 847 T HA -0.054 4.296 4.350 0.000 0.000 0.270 847 T C 1.958 176.631 174.700 -0.046 0.000 1.088 847 T CA 1.018 63.108 62.100 -0.016 0.000 1.127 847 T CB -0.170 68.707 68.868 0.016 0.000 0.883 847 T HN -0.040 nan 8.240 nan 0.000 0.493 848 V N 0.817 120.635 119.914 -0.159 0.000 2.591 848 V HA 0.141 4.262 4.120 0.000 0.000 0.249 848 V C 2.847 178.894 176.094 -0.078 0.000 1.053 848 V CA 1.350 63.496 62.300 -0.258 0.000 1.068 848 V CB -0.682 30.943 31.823 -0.331 0.000 0.689 848 V HN 0.358 nan 8.190 nan 0.000 0.462 849 R N 1.247 121.707 120.500 -0.067 0.000 2.200 849 R HA -0.039 4.301 4.340 0.000 0.000 0.234 849 R C 1.735 178.033 176.300 -0.004 0.000 1.127 849 R CA 1.117 57.193 56.100 -0.039 0.000 0.989 849 R CB -0.564 29.710 30.300 -0.043 0.000 0.869 849 R HN 0.480 nan 8.270 nan 0.000 0.459 850 A N -0.097 122.733 122.820 0.016 0.000 2.233 850 A HA 0.156 4.476 4.320 0.000 0.000 0.230 850 A C 0.113 177.737 177.584 0.066 0.000 1.347 850 A CA 0.084 52.145 52.037 0.040 0.000 1.087 850 A CB -0.298 18.733 19.000 0.051 0.000 0.871 850 A HN 0.099 nan 8.150 nan 0.000 0.519 851 V N 0.000 119.950 119.914 0.060 0.000 2.409 851 V HA 0.000 4.120 4.120 0.000 0.000 0.244 851 V CA 0.000 62.351 62.300 0.085 0.000 1.235 851 V CB 0.000 31.894 31.823 0.118 0.000 1.184 851 V HN 0.000 nan 8.190 nan 0.000 0.556