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 3h1z_1_A DATA FIRST_RESID 705 DATA SEQUENCE GGYVAPKAVW LPAVKAKGLE ISGTFTHRQG HIYMEMNFTN KALQHMTDFA DATA SEQUENCE IQFNKNSFGV IPSTPLAIHT PLMPNQSIDV SLPLNTLGPV MKMEPLNNLQ DATA SEQUENCE VAVKNNIDVF YFSCLIPLNV LFVEDGKMER QVFLATWKDI PNENELQFQI DATA SEQUENCE KECHLNADTV SSKLQNNNVY TIAKRNVEGQ DMLYQSLKLT NGIWILAELR DATA SEQUENCE IQPGNPNYTL SLKCRAPEVS QYIYQVYDSI LKN 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 705 G HA2 0.000 nan 3.960 nan 0.000 0.244 705 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 705 G C 0.000 174.906 174.900 0.010 0.000 0.946 705 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 706 G N -1.273 107.535 108.800 0.014 0.000 2.611 706 G HA2 0.464 4.420 3.960 -0.006 0.000 0.273 706 G HA3 0.464 4.420 3.960 -0.006 0.000 0.273 706 G C -0.394 174.550 174.900 0.073 0.000 1.305 706 G CA -0.381 44.748 45.100 0.047 0.000 1.010 706 G HN 0.969 nan 8.290 nan 0.000 0.509 707 Y N -0.285 120.005 120.300 -0.017 0.000 2.425 707 Y HA 0.392 4.938 4.550 -0.007 0.000 0.331 707 Y C -0.122 175.781 175.900 0.005 0.000 1.157 707 Y CA -0.243 57.848 58.100 -0.014 0.000 1.372 707 Y CB 0.765 39.207 38.460 -0.031 0.000 1.253 707 Y HN 0.178 nan 8.280 nan 0.000 0.536 708 V N 6.743 126.170 119.914 -0.812 0.000 2.444 708 V HA 0.631 4.747 4.120 -0.006 0.000 0.294 708 V C 0.036 175.612 176.094 -0.863 0.000 1.022 708 V CA -0.960 60.990 62.300 -0.583 0.000 0.850 708 V CB 0.977 32.648 31.823 -0.252 0.000 0.992 708 V HN 1.050 nan 8.190 nan 0.000 0.426 709 A N 6.889 129.397 122.820 -0.519 0.000 2.425 709 A HA 0.622 4.939 4.320 -0.006 0.000 0.242 709 A C -2.311 175.187 177.584 -0.144 0.000 1.077 709 A CA -0.977 50.913 52.037 -0.245 0.000 0.781 709 A CB -0.303 18.726 19.000 0.048 0.000 1.020 709 A HN 0.682 nan 8.150 nan 0.000 0.494 710 P HA 0.031 nan 4.420 nan 0.000 0.266 710 P C -0.305 176.937 177.300 -0.097 0.000 1.195 710 P CA 0.054 63.112 63.100 -0.070 0.000 0.768 710 P CB 0.373 32.058 31.700 -0.024 0.000 0.838 711 K N 1.668 121.973 120.400 -0.158 0.000 2.527 711 K HA 0.299 4.616 4.320 -0.006 0.000 0.278 711 K C 0.149 176.590 176.600 -0.265 0.000 0.981 711 K CA 0.531 56.658 56.287 -0.266 0.000 1.009 711 K CB 0.220 32.555 32.500 -0.275 0.000 0.895 711 K HN 0.519 nan 8.250 nan 0.000 0.493 712 A N 2.056 124.619 122.820 -0.428 0.000 2.454 712 A HA 0.408 4.725 4.320 -0.006 0.000 0.302 712 A C -0.727 176.558 177.584 -0.497 0.000 1.079 712 A CA -0.810 51.035 52.037 -0.321 0.000 0.731 712 A CB 1.397 20.334 19.000 -0.106 0.000 1.299 712 A HN 0.346 nan 8.150 nan 0.000 0.413 713 V N 2.892 122.640 119.914 -0.276 0.000 2.397 713 V HA -0.001 4.115 4.120 -0.006 0.000 0.262 713 V C 0.506 176.517 176.094 -0.139 0.000 1.047 713 V CA 0.055 62.194 62.300 -0.268 0.000 1.003 713 V CB -0.339 31.380 31.823 -0.173 0.000 1.037 713 V HN 0.987 nan 8.190 nan 0.000 0.480 714 W N 4.045 125.132 121.300 -0.355 0.000 2.453 714 W HA 0.171 4.827 4.660 -0.006 0.000 0.289 714 W C 0.499 176.686 176.519 -0.553 0.000 1.215 714 W CA 0.091 57.141 57.345 -0.491 0.000 1.297 714 W CB 0.060 29.009 29.460 -0.852 0.000 1.113 714 W HN 0.425 nan 8.180 nan 0.000 0.551 715 L N 2.089 123.106 121.223 -0.344 0.000 2.471 715 L HA 0.456 4.793 4.340 -0.006 0.000 0.263 715 L C -2.588 174.167 176.870 -0.191 0.000 0.985 715 L CA -1.985 52.712 54.840 -0.238 0.000 0.868 715 L CB 1.400 43.291 42.059 -0.281 0.000 1.203 715 L HN -0.383 nan 8.230 nan 0.000 0.429 716 P HA 0.189 nan 4.420 nan 0.000 0.277 716 P C 0.400 177.629 177.300 -0.118 0.000 1.240 716 P CA -0.189 62.845 63.100 -0.109 0.000 0.798 716 P CB 1.403 33.066 31.700 -0.061 0.000 0.979 717 A N 3.073 125.823 122.820 -0.116 0.000 1.915 717 A HA -0.215 4.102 4.320 -0.006 0.000 0.220 717 A C 2.216 179.745 177.584 -0.091 0.000 1.198 717 A CA 2.439 54.409 52.037 -0.112 0.000 0.647 717 A CB -1.805 17.145 19.000 -0.083 0.000 0.825 717 A HN 0.438 nan 8.150 nan 0.000 0.456 718 V N -0.242 119.638 119.914 -0.057 0.000 2.568 718 V HA -0.240 3.877 4.120 -0.006 0.000 0.253 718 V C 2.129 178.213 176.094 -0.016 0.000 1.072 718 V CA 2.668 64.951 62.300 -0.029 0.000 1.084 718 V CB -0.518 31.297 31.823 -0.014 0.000 0.676 718 V HN 0.654 nan 8.190 nan 0.000 0.469 719 K N -0.147 120.237 120.400 -0.026 0.000 2.400 719 K HA 0.288 4.604 4.320 -0.006 0.000 0.194 719 K C 0.969 177.557 176.600 -0.021 0.000 1.033 719 K CA 0.718 57.014 56.287 0.014 0.000 1.021 719 K CB 0.268 32.796 32.500 0.046 0.000 0.808 719 K HN 0.475 nan 8.250 nan 0.000 0.505 720 A N 1.171 123.871 122.820 -0.202 0.000 2.806 720 A HA 0.210 4.526 4.320 -0.006 0.000 0.266 720 A C -0.608 176.677 177.584 -0.499 0.000 0.926 720 A CA -0.461 51.183 52.037 -0.654 0.000 1.068 720 A CB -0.101 18.233 19.000 -1.110 0.000 1.189 720 A HN 0.201 nan 8.150 nan 0.000 0.481 721 K N -0.622 119.703 120.400 -0.125 0.000 3.077 721 K HA -0.256 4.061 4.320 -0.006 0.000 0.264 721 K C 1.053 177.618 176.600 -0.057 0.000 1.008 721 K CA 0.932 57.206 56.287 -0.020 0.000 0.740 721 K CB -1.825 30.743 32.500 0.113 0.000 1.273 721 K HN 1.856 nan 8.250 nan 0.000 0.477 722 G N -0.691 108.053 108.800 -0.093 0.000 2.213 722 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.226 722 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.226 722 G C -0.093 174.754 174.900 -0.089 0.000 0.992 722 G CA -0.033 45.027 45.100 -0.067 0.000 0.632 722 G HN 0.275 nan 8.290 nan 0.000 0.511 723 L N 1.767 122.887 121.223 -0.171 0.000 2.360 723 L HA 0.775 5.111 4.340 -0.006 0.000 0.276 723 L C 0.102 176.853 176.870 -0.198 0.000 1.121 723 L CA -0.345 54.406 54.840 -0.149 0.000 0.845 723 L CB 1.109 43.054 42.059 -0.190 0.000 1.143 723 L HN 0.318 nan 8.230 nan 0.000 0.452 724 E N 5.110 125.212 120.200 -0.164 0.000 2.224 724 E HA 0.564 4.911 4.350 -0.006 0.000 0.265 724 E C -1.519 174.887 176.600 -0.324 0.000 0.878 724 E CA -0.532 55.737 56.400 -0.219 0.000 0.759 724 E CB 1.239 30.843 29.700 -0.161 0.000 1.164 724 E HN 0.681 nan 8.360 nan 0.000 0.414 725 I N 3.573 123.885 120.570 -0.430 0.000 2.436 725 I HA 0.322 4.488 4.170 -0.006 0.000 0.289 725 I C -0.466 175.347 176.117 -0.505 0.000 1.010 725 I CA -0.671 60.263 61.300 -0.610 0.000 1.098 725 I CB 1.926 39.459 38.000 -0.777 0.000 1.266 725 I HN 0.501 nan 8.210 nan 0.000 0.434 726 S N 3.888 119.287 115.700 -0.501 0.000 2.566 726 S HA 0.996 5.462 4.470 -0.006 0.000 0.298 726 S C -0.416 173.683 174.600 -0.836 0.000 1.083 726 S CA -0.730 57.094 58.200 -0.626 0.000 0.978 726 S CB 2.500 65.438 63.200 -0.437 0.000 1.073 726 S HN 0.924 nan 8.310 nan 0.000 0.491 727 G N -0.410 107.552 108.800 -1.398 0.000 2.576 727 G HA2 0.633 4.589 3.960 -0.006 0.000 0.290 727 G HA3 0.633 4.589 3.960 -0.006 0.000 0.290 727 G C -1.298 172.819 174.900 -1.304 0.000 1.442 727 G CA -0.352 43.856 45.100 -1.487 0.000 0.792 727 G HN 0.929 nan 8.290 nan 0.000 0.491 728 T N -1.134 113.039 114.554 -0.635 0.000 2.816 728 T HA 0.708 5.054 4.350 -0.006 0.000 0.299 728 T C -1.745 172.922 174.700 -0.055 0.000 1.230 728 T CA -0.477 61.522 62.100 -0.168 0.000 1.007 728 T CB 1.178 69.978 68.868 -0.113 0.000 1.289 728 T HN 0.340 nan 8.240 nan 0.000 0.508 729 F N 1.906 121.982 119.950 0.209 0.000 2.443 729 F HA 0.622 5.147 4.527 -0.005 0.000 0.335 729 F C 1.071 176.930 175.800 0.099 0.000 1.104 729 F CA -0.407 57.700 58.000 0.179 0.000 1.013 729 F CB 2.207 41.288 39.000 0.136 0.000 1.136 729 F HN 0.624 nan 8.300 nan 0.000 0.470 730 T N -1.148 113.599 114.554 0.322 0.000 2.907 730 T HA 0.514 4.861 4.350 -0.006 0.000 0.290 730 T C -1.654 173.255 174.700 0.348 0.000 1.066 730 T CA -0.715 61.536 62.100 0.252 0.000 1.012 730 T CB 1.846 70.821 68.868 0.178 0.000 1.184 730 T HN 0.628 nan 8.240 nan 0.000 0.522 731 H N 0.467 119.637 119.070 0.167 0.000 3.013 731 H HA 0.498 5.050 4.556 -0.007 0.000 0.326 731 H C -0.991 174.443 175.328 0.177 0.000 0.973 731 H CA -0.955 55.186 56.048 0.156 0.000 1.369 731 H CB 0.835 30.636 29.762 0.066 0.000 1.598 731 H HN 0.647 nan 8.280 nan 0.000 0.518 732 R N 4.727 125.412 120.500 0.309 0.000 2.312 732 R HA 0.158 4.494 4.340 -0.006 0.000 0.310 732 R C -0.281 176.130 176.300 0.186 0.000 1.064 732 R CA -0.436 55.777 56.100 0.189 0.000 0.983 732 R CB 0.777 31.227 30.300 0.249 0.000 1.139 732 R HN 0.906 nan 8.270 nan 0.000 0.536 733 Q N 0.355 120.142 119.800 -0.021 0.000 2.463 733 Q HA -0.271 4.065 4.340 -0.006 0.000 0.299 733 Q C 0.230 176.316 176.000 0.143 0.000 1.353 733 Q CA 0.910 56.740 55.803 0.045 0.000 0.828 733 Q CB -1.975 26.821 28.738 0.097 0.000 1.157 733 Q HN 1.018 nan 8.270 nan 0.000 0.436 734 G N -0.774 108.052 108.800 0.043 0.000 2.699 734 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.198 734 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.198 734 G C -0.200 174.606 174.900 -0.156 0.000 1.033 734 G CA -0.021 44.990 45.100 -0.148 0.000 0.728 734 G HN 0.621 nan 8.290 nan 0.000 0.484 735 H N 0.150 119.378 119.070 0.263 0.000 2.679 735 H HA 0.582 5.135 4.556 -0.005 0.000 0.360 735 H C -0.604 174.785 175.328 0.101 0.000 1.105 735 H CA -0.508 55.598 56.048 0.097 0.000 1.196 735 H CB 2.000 31.784 29.762 0.036 0.000 1.636 735 H HN 0.200 nan 8.280 nan 0.000 0.531 736 I N 3.426 123.983 120.570 -0.022 0.000 2.353 736 I HA 0.210 4.376 4.170 -0.006 0.000 0.293 736 I C -0.755 175.233 176.117 -0.214 0.000 0.992 736 I CA -0.455 60.844 61.300 -0.002 0.000 1.268 736 I CB 0.650 38.639 38.000 -0.018 0.000 1.387 736 I HN 0.359 nan 8.210 nan 0.000 0.478 737 Y N 5.152 125.589 120.300 0.228 0.000 2.462 737 Y HA 0.488 5.034 4.550 -0.006 0.000 0.346 737 Y C -0.052 175.962 175.900 0.191 0.000 0.976 737 Y CA -0.845 57.368 58.100 0.188 0.000 1.044 737 Y CB 2.097 40.630 38.460 0.122 0.000 1.230 737 Y HN 0.444 nan 8.280 nan 0.000 0.455 738 M N 3.344 123.116 119.600 0.286 0.000 2.061 738 M HA 0.321 4.798 4.480 -0.006 0.000 0.346 738 M C -1.111 175.255 176.300 0.109 0.000 1.112 738 M CA -0.372 54.963 55.300 0.057 0.000 1.021 738 M CB 0.433 33.113 32.600 0.133 0.000 1.530 738 M HN 0.557 nan 8.290 nan 0.000 0.437 739 E N 6.291 126.497 120.200 0.011 0.000 2.115 739 E HA 0.437 4.784 4.350 -0.006 0.000 0.282 739 E C -1.046 175.494 176.600 -0.099 0.000 0.987 739 E CA 0.126 56.514 56.400 -0.020 0.000 0.797 739 E CB 1.444 31.110 29.700 -0.057 0.000 1.086 739 E HN 0.784 nan 8.360 nan 0.000 0.397 740 M N 2.167 121.751 119.600 -0.026 0.000 2.619 740 M HA 0.332 4.809 4.480 -0.006 0.000 0.297 740 M C -0.278 176.026 176.300 0.006 0.000 1.229 740 M CA -0.778 54.498 55.300 -0.040 0.000 0.860 740 M CB 2.572 35.283 32.600 0.185 0.000 1.741 740 M HN 0.180 nan 8.290 nan 0.000 0.462 741 N N 1.292 119.955 118.700 -0.063 0.000 2.314 741 N HA 0.476 5.212 4.740 -0.006 0.000 0.294 741 N C -2.208 173.313 175.510 0.018 0.000 1.029 741 N CA -0.220 52.831 53.050 0.002 0.000 0.845 741 N CB 1.350 39.782 38.487 -0.092 0.000 1.321 741 N HN 0.390 nan 8.380 nan 0.000 0.481 742 F N 1.184 121.050 119.950 -0.139 0.000 2.411 742 F HA 0.366 4.889 4.527 -0.007 0.000 0.352 742 F C 0.480 176.223 175.800 -0.096 0.000 1.123 742 F CA -0.258 57.668 58.000 -0.123 0.000 1.044 742 F CB 1.909 40.798 39.000 -0.185 0.000 1.135 742 F HN 0.170 nan 8.300 nan 0.000 0.461 743 T N 2.851 117.429 114.554 0.041 0.000 2.841 743 T HA 0.233 4.579 4.350 -0.006 0.000 0.283 743 T C -0.709 174.019 174.700 0.047 0.000 1.000 743 T CA -0.849 61.267 62.100 0.026 0.000 0.977 743 T CB 1.260 70.111 68.868 -0.028 0.000 0.979 743 T HN 0.344 nan 8.240 nan 0.000 0.446 744 N N 2.066 120.808 118.700 0.069 0.000 2.485 744 N HA 0.221 4.958 4.740 -0.006 0.000 0.243 744 N C 0.435 175.967 175.510 0.037 0.000 0.987 744 N CA -0.470 52.628 53.050 0.080 0.000 0.940 744 N CB 0.728 39.289 38.487 0.123 0.000 1.122 744 N HN 0.487 nan 8.380 nan 0.000 0.509 745 K N 1.317 121.724 120.400 0.011 0.000 2.374 745 K HA 0.246 4.562 4.320 -0.006 0.000 0.196 745 K C 0.565 177.166 176.600 0.003 0.000 1.023 745 K CA -0.270 56.016 56.287 -0.002 0.000 1.103 745 K CB 0.604 33.090 32.500 -0.022 0.000 0.848 745 K HN 0.507 nan 8.250 nan 0.000 0.528 746 A N 0.733 123.561 122.820 0.014 0.000 2.251 746 A HA 0.297 4.613 4.320 -0.006 0.000 0.278 746 A C 0.857 178.451 177.584 0.017 0.000 1.206 746 A CA -0.229 51.816 52.037 0.014 0.000 0.822 746 A CB 0.235 19.248 19.000 0.021 0.000 1.187 746 A HN 0.210 nan 8.150 nan 0.000 0.504 747 L N -1.225 120.003 121.223 0.009 0.000 2.640 747 L HA 0.141 4.477 4.340 -0.006 0.000 0.230 747 L C 0.009 176.875 176.870 -0.005 0.000 1.123 747 L CA 0.113 54.955 54.840 0.004 0.000 0.900 747 L CB -0.154 41.904 42.059 -0.001 0.000 1.146 747 L HN 0.825 nan 8.230 nan 0.000 0.484 748 Q N -1.445 118.346 119.800 -0.014 0.000 2.413 748 Q HA 0.323 4.659 4.340 -0.006 0.000 0.276 748 Q C -0.309 175.681 176.000 -0.017 0.000 1.099 748 Q CA -0.818 54.943 55.803 -0.069 0.000 0.814 748 Q CB 0.931 29.596 28.738 -0.122 0.000 1.379 748 Q HN 0.139 nan 8.270 nan 0.000 0.436 749 H N 0.586 119.681 119.070 0.041 0.000 2.730 749 H HA 0.464 5.016 4.556 -0.006 0.000 0.376 749 H C -0.765 174.599 175.328 0.061 0.000 1.299 749 H CA -0.402 55.680 56.048 0.058 0.000 1.447 749 H CB 0.644 30.439 29.762 0.055 0.000 1.493 749 H HN 0.584 nan 8.280 nan 0.000 0.619 750 M N 1.551 121.372 119.600 0.370 0.000 2.393 750 M HA 0.294 4.770 4.480 -0.006 0.000 0.299 750 M C -0.379 176.044 176.300 0.206 0.000 1.103 750 M CA -0.451 54.986 55.300 0.229 0.000 0.910 750 M CB 2.689 35.391 32.600 0.171 0.000 1.659 750 M HN 0.805 nan 8.290 nan 0.000 0.445 751 T N -1.238 113.323 114.554 0.013 0.000 2.618 751 T HA 0.358 4.704 4.350 -0.006 0.000 0.293 751 T C -1.214 173.411 174.700 -0.125 0.000 1.093 751 T CA -0.161 61.956 62.100 0.028 0.000 1.061 751 T CB 0.924 69.788 68.868 -0.007 0.000 1.498 751 T HN 0.792 nan 8.240 nan 0.000 0.494 752 D N 0.358 120.763 120.400 0.007 0.000 2.708 752 D HA -0.135 4.501 4.640 -0.006 0.000 0.236 752 D C -0.552 175.728 176.300 -0.033 0.000 1.146 752 D CA 0.713 54.709 54.000 -0.006 0.000 0.662 752 D CB -1.645 39.135 40.800 -0.034 0.000 1.059 752 D HN 0.380 nan 8.370 nan 0.000 0.428 753 F N 0.582 120.547 119.950 0.025 0.000 2.563 753 F HA 0.348 4.872 4.527 -0.006 0.000 0.363 753 F C 1.286 177.100 175.800 0.023 0.000 1.123 753 F CA 0.675 58.696 58.000 0.035 0.000 1.307 753 F CB 0.734 39.724 39.000 -0.015 0.000 1.115 753 F HN 0.113 nan 8.300 nan 0.000 0.592 754 A N 4.123 127.081 122.820 0.229 0.000 2.606 754 A HA 0.825 5.142 4.320 -0.006 0.000 0.293 754 A C -1.694 175.984 177.584 0.156 0.000 1.082 754 A CA -0.638 51.481 52.037 0.136 0.000 0.685 754 A CB 1.619 20.657 19.000 0.063 0.000 1.284 754 A HN 0.746 nan 8.150 nan 0.000 0.408 755 I N 0.050 120.676 120.570 0.093 0.000 2.802 755 I HA 0.637 4.803 4.170 -0.006 0.000 0.298 755 I C -1.300 174.806 176.117 -0.019 0.000 1.176 755 I CA -0.388 60.965 61.300 0.088 0.000 1.025 755 I CB 2.208 40.291 38.000 0.139 0.000 1.243 755 I HN 1.001 nan 8.210 nan 0.000 0.424 756 Q N 4.837 124.638 119.800 0.003 0.000 2.435 756 Q HA 0.498 4.835 4.340 -0.006 0.000 0.282 756 Q C -2.170 173.924 176.000 0.156 0.000 1.020 756 Q CA -0.799 54.971 55.803 -0.055 0.000 0.820 756 Q CB 2.147 30.878 28.738 -0.013 0.000 1.436 756 Q HN 0.392 nan 8.270 nan 0.000 0.395 757 F N 1.043 120.991 119.950 -0.003 0.000 2.458 757 F HA 0.450 4.973 4.527 -0.007 0.000 0.330 757 F C 0.570 176.359 175.800 -0.019 0.000 1.082 757 F CA -1.555 56.429 58.000 -0.027 0.000 0.995 757 F CB 1.463 40.456 39.000 -0.012 0.000 1.170 757 F HN 0.659 nan 8.300 nan 0.000 0.478 758 N N 1.786 120.581 118.700 0.159 0.000 2.453 758 N HA -0.006 4.731 4.740 -0.006 0.000 0.253 758 N C -0.395 175.160 175.510 0.075 0.000 1.252 758 N CA -0.046 53.051 53.050 0.080 0.000 0.917 758 N CB 0.490 38.992 38.487 0.025 0.000 1.117 758 N HN 0.445 nan 8.380 nan 0.000 0.442 759 K N 1.490 121.917 120.400 0.044 0.000 2.561 759 K HA -0.078 4.238 4.320 -0.006 0.000 0.280 759 K C -0.161 176.437 176.600 -0.004 0.000 0.975 759 K CA 0.586 56.888 56.287 0.023 0.000 1.024 759 K CB -0.126 32.375 32.500 0.002 0.000 0.883 759 K HN 0.795 nan 8.250 nan 0.000 0.496 760 N N -1.395 117.296 118.700 -0.015 0.000 3.039 760 N HA 0.157 4.893 4.740 -0.006 0.000 0.257 760 N C -0.236 175.212 175.510 -0.103 0.000 1.497 760 N CA -0.915 52.104 53.050 -0.051 0.000 0.861 760 N CB 1.033 39.498 38.487 -0.036 0.000 1.479 760 N HN 0.131 nan 8.380 nan 0.000 0.547 761 S N -1.014 114.579 115.700 -0.178 0.000 2.402 761 S HA 0.046 4.513 4.470 -0.006 0.000 0.229 761 S C 0.277 174.491 174.600 -0.642 0.000 1.021 761 S CA 1.041 58.974 58.200 -0.445 0.000 0.974 761 S CB -0.576 62.260 63.200 -0.606 0.000 0.800 761 S HN 0.514 nan 8.310 nan 0.000 0.484 762 F N 0.409 120.309 119.950 -0.084 0.000 2.654 762 F HA 0.385 4.907 4.527 -0.009 0.000 0.303 762 F C 1.482 177.257 175.800 -0.043 0.000 1.099 762 F CA -0.201 57.757 58.000 -0.071 0.000 1.270 762 F CB 0.063 39.005 39.000 -0.097 0.000 1.024 762 F HN 0.198 nan 8.300 nan 0.000 0.548 763 G N 1.376 110.212 108.800 0.060 0.000 2.273 763 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.280 763 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.280 763 G C 0.009 174.969 174.900 0.101 0.000 1.047 763 G CA 0.070 45.205 45.100 0.058 0.000 0.869 763 G HN 0.161 nan 8.290 nan 0.000 0.502 764 V N 0.541 120.538 119.914 0.138 0.000 2.637 764 V HA 0.627 4.743 4.120 -0.006 0.000 0.296 764 V C 0.877 177.175 176.094 0.340 0.000 1.046 764 V CA 0.399 62.820 62.300 0.202 0.000 1.066 764 V CB 1.603 33.522 31.823 0.160 0.000 0.968 764 V HN 0.515 nan 8.190 nan 0.000 0.483 765 I N 5.743 126.477 120.570 0.273 0.000 2.841 765 I HA 0.477 4.643 4.170 -0.006 0.000 0.298 765 I C -2.775 173.297 176.117 -0.075 0.000 1.304 765 I CA -2.362 58.975 61.300 0.062 0.000 1.019 765 I CB 3.275 41.282 38.000 0.012 0.000 1.282 765 I HN 0.450 nan 8.210 nan 0.000 0.432 766 P HA 0.188 nan 4.420 nan 0.000 0.268 766 P C -0.388 176.854 177.300 -0.096 0.000 1.204 766 P CA 0.061 63.022 63.100 -0.231 0.000 0.768 766 P CB 0.843 32.332 31.700 -0.353 0.000 0.842 767 S N -0.037 115.644 115.700 -0.031 0.000 2.478 767 S HA 0.048 4.514 4.470 -0.006 0.000 0.222 767 S C 0.919 175.515 174.600 -0.005 0.000 1.008 767 S CA 0.816 59.009 58.200 -0.012 0.000 0.928 767 S CB -0.253 62.949 63.200 0.003 0.000 0.781 767 S HN 0.736 nan 8.310 nan 0.000 0.518 768 T N -0.650 113.902 114.554 -0.003 0.000 2.812 768 T HA 0.601 4.947 4.350 -0.006 0.000 0.294 768 T C -3.371 171.329 174.700 0.000 0.000 1.159 768 T CA -2.029 60.077 62.100 0.010 0.000 1.008 768 T CB 1.158 70.048 68.868 0.037 0.000 1.289 768 T HN -0.249 nan 8.240 nan 0.000 0.514 769 P HA 0.371 nan 4.420 nan 0.000 0.273 769 P C -0.326 176.968 177.300 -0.011 0.000 1.250 769 P CA -0.767 62.340 63.100 0.011 0.000 0.793 769 P CB 0.226 31.953 31.700 0.045 0.000 1.011 770 L N 0.342 121.533 121.223 -0.053 0.000 2.455 770 L HA 0.161 4.498 4.340 -0.006 0.000 0.272 770 L C 1.007 177.704 176.870 -0.287 0.000 1.174 770 L CA -0.415 54.321 54.840 -0.172 0.000 0.869 770 L CB -0.093 41.798 42.059 -0.280 0.000 1.130 770 L HN 0.400 nan 8.230 nan 0.000 0.474 771 A N 6.997 129.625 122.820 -0.320 0.000 3.048 771 A HA 0.444 4.760 4.320 -0.006 0.000 0.264 771 A C 0.098 177.233 177.584 -0.748 0.000 1.796 771 A CA -0.045 51.692 52.037 -0.500 0.000 1.445 771 A CB -1.028 17.859 19.000 -0.188 0.000 1.074 771 A HN 0.637 nan 8.150 nan 0.000 0.621 772 I N 1.556 121.597 120.570 -0.882 0.000 2.466 772 I HA 0.293 4.460 4.170 -0.006 0.000 0.279 772 I C 0.024 175.839 176.117 -0.503 0.000 1.033 772 I CA -0.462 60.439 61.300 -0.666 0.000 1.123 772 I CB 1.200 38.755 38.000 -0.743 0.000 1.237 772 I HN 0.468 nan 8.210 nan 0.000 0.460 773 H N 3.011 122.033 119.070 -0.081 0.000 2.893 773 H HA 0.223 4.775 4.556 -0.006 0.000 0.270 773 H C 0.434 175.747 175.328 -0.025 0.000 1.095 773 H CA 0.181 56.206 56.048 -0.039 0.000 1.186 773 H CB 0.971 30.707 29.762 -0.043 0.000 1.562 773 H HN 0.556 nan 8.280 nan 0.000 0.536 774 T N -1.633 112.948 114.554 0.045 0.000 2.896 774 T HA 0.461 4.807 4.350 -0.006 0.000 0.297 774 T C -3.016 171.683 174.700 -0.003 0.000 1.108 774 T CA -2.225 59.882 62.100 0.012 0.000 1.004 774 T CB 2.548 71.417 68.868 0.002 0.000 1.159 774 T HN -0.273 nan 8.240 nan 0.000 0.499 775 P HA 0.207 nan 4.420 nan 0.000 0.262 775 P C -0.793 176.523 177.300 0.027 0.000 1.182 775 P CA -0.514 62.538 63.100 -0.080 0.000 0.761 775 P CB 0.178 31.624 31.700 -0.423 0.000 0.795 776 L N 5.007 126.320 121.223 0.149 0.000 2.325 776 L HA 0.219 4.555 4.340 -0.006 0.000 0.284 776 L C -0.144 176.824 176.870 0.162 0.000 1.089 776 L CA 0.296 55.223 54.840 0.145 0.000 0.836 776 L CB -0.284 41.912 42.059 0.228 0.000 1.184 776 L HN 0.267 nan 8.230 nan 0.000 0.444 777 M N 6.428 126.093 119.600 0.108 0.000 2.291 777 M HA 0.390 4.866 4.480 -0.006 0.000 0.324 777 M C -2.062 174.296 176.300 0.097 0.000 1.148 777 M CA -2.606 52.764 55.300 0.117 0.000 1.104 777 M CB 0.095 32.740 32.600 0.077 0.000 1.483 777 M HN 0.323 nan 8.290 nan 0.000 0.467 778 P HA 0.014 nan 4.420 nan 0.000 0.262 778 P C -0.053 177.272 177.300 0.041 0.000 1.182 778 P CA 0.664 63.799 63.100 0.059 0.000 0.761 778 P CB 0.230 31.956 31.700 0.043 0.000 0.795 779 N N -0.785 117.934 118.700 0.032 0.000 2.863 779 N HA -0.215 4.521 4.740 -0.006 0.000 0.245 779 N C 0.056 175.576 175.510 0.016 0.000 1.001 779 N CA 0.978 54.039 53.050 0.018 0.000 0.901 779 N CB -1.271 37.223 38.487 0.010 0.000 1.124 779 N HN 0.621 nan 8.380 nan 0.000 0.582 780 Q N 0.470 120.287 119.800 0.029 0.000 2.259 780 Q HA 0.485 4.821 4.340 -0.006 0.000 0.249 780 Q C -0.513 175.500 176.000 0.021 0.000 0.914 780 Q CA -0.179 55.637 55.803 0.021 0.000 0.904 780 Q CB 1.112 29.867 28.738 0.030 0.000 1.213 780 Q HN 0.191 nan 8.270 nan 0.000 0.428 781 S N 3.837 119.539 115.700 0.004 0.000 2.500 781 S HA 0.685 5.151 4.470 -0.006 0.000 0.301 781 S C -1.256 173.334 174.600 -0.016 0.000 1.092 781 S CA -0.775 57.425 58.200 0.000 0.000 1.030 781 S CB 0.938 64.129 63.200 -0.016 0.000 1.031 781 S HN 0.655 nan 8.310 nan 0.000 0.483 782 I N 2.982 123.542 120.570 -0.016 0.000 2.619 782 I HA 0.466 4.632 4.170 -0.006 0.000 0.292 782 I C -1.445 174.647 176.117 -0.043 0.000 1.100 782 I CA -0.673 60.593 61.300 -0.056 0.000 1.043 782 I CB 1.795 39.722 38.000 -0.122 0.000 1.239 782 I HN 0.561 nan 8.210 nan 0.000 0.420 783 D N 6.977 127.342 120.400 -0.059 0.000 2.256 783 D HA 0.419 5.055 4.640 -0.006 0.000 0.250 783 D C -0.764 175.491 176.300 -0.075 0.000 1.093 783 D CA 0.017 53.987 54.000 -0.050 0.000 0.882 783 D CB 2.287 43.051 40.800 -0.061 0.000 1.185 783 D HN 0.140 nan 8.370 nan 0.000 0.437 784 V N 1.294 121.181 119.914 -0.045 0.000 2.577 784 V HA 0.262 4.378 4.120 -0.006 0.000 0.303 784 V C -0.066 176.025 176.094 -0.005 0.000 1.042 784 V CA -0.757 61.496 62.300 -0.077 0.000 0.872 784 V CB 2.000 33.717 31.823 -0.178 0.000 0.998 784 V HN 0.482 nan 8.190 nan 0.000 0.423 785 S N 4.797 120.494 115.700 -0.005 0.000 2.420 785 S HA 0.620 5.087 4.470 -0.006 0.000 0.313 785 S C -0.830 173.863 174.600 0.154 0.000 1.079 785 S CA -0.419 57.813 58.200 0.052 0.000 1.104 785 S CB 0.496 63.670 63.200 -0.043 0.000 0.969 785 S HN 0.589 nan 8.310 nan 0.000 0.471 786 L N 8.803 130.158 121.223 0.220 0.000 2.277 786 L HA 0.600 4.937 4.340 -0.006 0.000 0.284 786 L C -2.383 174.639 176.870 0.254 0.000 1.028 786 L CA -1.979 52.986 54.840 0.209 0.000 0.835 786 L CB 1.177 43.359 42.059 0.206 0.000 1.215 786 L HN 0.373 nan 8.230 nan 0.000 0.425 787 P HA 0.188 nan 4.420 nan 0.000 0.271 787 P C -1.034 176.265 177.300 -0.000 0.000 1.216 787 P CA 0.065 63.127 63.100 -0.063 0.000 0.776 787 P CB 0.868 32.532 31.700 -0.058 0.000 0.881 788 L N 2.589 123.799 121.223 -0.022 0.000 2.301 788 L HA 0.582 4.918 4.340 -0.006 0.000 0.264 788 L C 0.609 177.492 176.870 0.022 0.000 1.016 788 L CA -0.851 54.033 54.840 0.074 0.000 0.821 788 L CB 1.830 44.013 42.059 0.207 0.000 1.346 788 L HN 0.467 nan 8.230 nan 0.000 0.429 789 N N -2.617 116.110 118.700 0.046 0.000 2.774 789 N HA 0.463 5.200 4.740 -0.006 0.000 0.264 789 N C -0.456 175.080 175.510 0.043 0.000 1.415 789 N CA -0.544 52.519 53.050 0.022 0.000 0.815 789 N CB 1.621 40.116 38.487 0.013 0.000 1.514 789 N HN 0.507 nan 8.380 nan 0.000 0.523 790 T N -2.490 112.080 114.554 0.026 0.000 3.266 790 T HA 0.283 4.629 4.350 -0.006 0.000 0.278 790 T C 0.397 175.120 174.700 0.038 0.000 1.010 790 T CA -0.398 61.728 62.100 0.044 0.000 0.909 790 T CB -0.733 68.156 68.868 0.035 0.000 1.122 790 T HN 0.433 nan 8.240 nan 0.000 0.536 791 L N 1.036 122.276 121.223 0.029 0.000 2.629 791 L HA 0.430 4.767 4.340 -0.006 0.000 0.230 791 L C 1.432 178.314 176.870 0.020 0.000 1.151 791 L CA -0.526 54.326 54.840 0.020 0.000 0.924 791 L CB -0.265 41.802 42.059 0.013 0.000 1.137 791 L HN 0.471 nan 8.230 nan 0.000 0.457 792 G N 0.210 109.029 108.800 0.031 0.000 2.531 792 G HA2 0.456 4.412 3.960 -0.006 0.000 0.313 792 G HA3 0.456 4.412 3.960 -0.006 0.000 0.313 792 G C -2.478 172.436 174.900 0.023 0.000 1.238 792 G CA -1.013 44.104 45.100 0.028 0.000 0.994 792 G HN -0.124 nan 8.290 nan 0.000 0.493 793 P HA 0.210 nan 4.420 nan 0.000 0.267 793 P C -0.635 176.666 177.300 0.002 0.000 1.200 793 P CA -0.097 63.008 63.100 0.008 0.000 0.772 793 P CB 1.234 32.938 31.700 0.008 0.000 0.855 794 V N 4.457 124.360 119.914 -0.020 0.000 2.555 794 V HA 0.625 4.741 4.120 -0.006 0.000 0.302 794 V C 0.214 176.273 176.094 -0.058 0.000 1.038 794 V CA -0.464 61.807 62.300 -0.049 0.000 0.887 794 V CB 1.521 33.303 31.823 -0.068 0.000 0.991 794 V HN 0.653 nan 8.190 nan 0.000 0.434 795 M N 3.795 123.348 119.600 -0.077 0.000 2.365 795 M HA 0.478 4.955 4.480 -0.006 0.000 0.287 795 M C -1.125 175.111 176.300 -0.107 0.000 1.154 795 M CA -0.690 54.564 55.300 -0.076 0.000 0.941 795 M CB 2.022 34.593 32.600 -0.049 0.000 1.704 795 M HN 0.595 nan 8.290 nan 0.000 0.479 796 K N 4.049 124.385 120.400 -0.106 0.000 2.416 796 K HA 0.282 4.599 4.320 -0.006 0.000 0.283 796 K C -0.824 175.718 176.600 -0.096 0.000 1.037 796 K CA 0.054 56.266 56.287 -0.125 0.000 0.995 796 K CB 0.623 33.063 32.500 -0.100 0.000 0.938 796 K HN 0.638 nan 8.250 nan 0.000 0.475 797 M N 2.561 122.095 119.600 -0.110 0.000 2.573 797 M HA 0.266 4.743 4.480 -0.006 0.000 0.309 797 M C -0.479 175.791 176.300 -0.050 0.000 1.202 797 M CA -0.687 54.569 55.300 -0.075 0.000 0.975 797 M CB 1.472 34.025 32.600 -0.080 0.000 1.600 797 M HN 0.541 nan 8.290 nan 0.000 0.479 798 E N 2.223 122.412 120.200 -0.017 0.000 2.265 798 E HA 0.527 4.873 4.350 -0.006 0.000 0.262 798 E C -2.558 174.065 176.600 0.037 0.000 0.889 798 E CA -1.574 54.841 56.400 0.025 0.000 0.789 798 E CB 1.247 30.965 29.700 0.029 0.000 1.221 798 E HN 0.262 nan 8.360 nan 0.000 0.414 799 P HA -0.009 nan 4.420 nan 0.000 0.270 799 P C 0.838 178.157 177.300 0.032 0.000 1.227 799 P CA -0.404 62.788 63.100 0.152 0.000 0.788 799 P CB 0.689 32.534 31.700 0.240 0.000 0.926 800 L N 1.432 122.607 121.223 -0.080 0.000 2.089 800 L HA -0.226 4.111 4.340 -0.006 0.000 0.213 800 L C 1.515 178.268 176.870 -0.195 0.000 1.079 800 L CA 2.154 56.805 54.840 -0.316 0.000 0.758 800 L CB -0.872 40.707 42.059 -0.800 0.000 0.891 800 L HN 0.487 nan 8.230 nan 0.000 0.433 801 N N -1.286 117.312 118.700 -0.170 0.000 2.276 801 N HA -0.012 4.724 4.740 -0.006 0.000 0.212 801 N C 0.101 175.557 175.510 -0.088 0.000 1.127 801 N CA -0.141 52.864 53.050 -0.076 0.000 0.834 801 N CB -0.972 37.451 38.487 -0.107 0.000 1.014 801 N HN 0.300 nan 8.380 nan 0.000 0.491 802 N N 0.780 119.440 118.700 -0.067 0.000 2.513 802 N HA 0.214 4.950 4.740 -0.006 0.000 0.268 802 N C -1.276 174.160 175.510 -0.124 0.000 1.180 802 N CA -0.350 52.654 53.050 -0.078 0.000 0.948 802 N CB 0.568 39.030 38.487 -0.042 0.000 1.083 802 N HN 0.261 nan 8.380 nan 0.000 0.455 803 L N 2.514 123.632 121.223 -0.175 0.000 2.372 803 L HA 0.396 4.733 4.340 -0.006 0.000 0.274 803 L C -1.016 175.693 176.870 -0.268 0.000 0.988 803 L CA -0.359 54.330 54.840 -0.252 0.000 0.833 803 L CB 1.451 43.286 42.059 -0.374 0.000 1.236 803 L HN 0.569 nan 8.230 nan 0.000 0.410 804 Q N 3.748 123.422 119.800 -0.210 0.000 2.274 804 Q HA 0.637 4.973 4.340 -0.006 0.000 0.256 804 Q C -1.128 174.730 176.000 -0.235 0.000 0.927 804 Q CA -0.599 55.090 55.803 -0.189 0.000 0.939 804 Q CB 2.364 31.053 28.738 -0.081 0.000 1.201 804 Q HN 0.507 nan 8.270 nan 0.000 0.426 805 V N 1.324 120.984 119.914 -0.422 0.000 2.680 805 V HA 0.747 4.863 4.120 -0.006 0.000 0.309 805 V C -0.650 175.269 176.094 -0.292 0.000 1.052 805 V CA -0.866 61.184 62.300 -0.417 0.000 0.908 805 V CB 1.820 33.060 31.823 -0.971 0.000 1.001 805 V HN 0.825 nan 8.190 nan 0.000 0.431 806 A N 4.013 126.803 122.820 -0.050 0.000 2.318 806 A HA 0.863 5.179 4.320 -0.006 0.000 0.317 806 A C -0.962 176.627 177.584 0.009 0.000 1.159 806 A CA -0.519 51.464 52.037 -0.090 0.000 0.799 806 A CB 1.434 20.405 19.000 -0.049 0.000 1.194 806 A HN 0.675 nan 8.150 nan 0.000 0.479 807 V N 3.616 123.569 119.914 0.064 0.000 2.487 807 V HA 0.512 4.628 4.120 -0.006 0.000 0.298 807 V C -0.081 176.118 176.094 0.174 0.000 1.028 807 V CA -0.594 61.856 62.300 0.251 0.000 0.860 807 V CB 1.743 33.863 31.823 0.494 0.000 0.991 807 V HN 1.031 nan 8.190 nan 0.000 0.427 808 K N 3.229 123.701 120.400 0.119 0.000 2.267 808 K HA 0.791 5.107 4.320 -0.006 0.000 0.246 808 K C -0.612 175.955 176.600 -0.055 0.000 0.954 808 K CA -0.799 55.481 56.287 -0.010 0.000 0.824 808 K CB 2.276 34.714 32.500 -0.104 0.000 1.167 808 K HN 0.654 nan 8.250 nan 0.000 0.431 809 N N -0.220 118.376 118.700 -0.172 0.000 3.455 809 N HA 0.105 4.842 4.740 -0.006 0.000 0.358 809 N C 0.129 175.514 175.510 -0.209 0.000 1.580 809 N CA -0.768 52.038 53.050 -0.405 0.000 0.692 809 N CB -0.274 37.770 38.487 -0.738 0.000 1.978 809 N HN 0.732 nan 8.380 nan 0.000 0.651 810 N N -0.429 118.167 118.700 -0.174 0.000 2.512 810 N HA -0.040 4.696 4.740 -0.006 0.000 0.183 810 N C 0.805 176.282 175.510 -0.054 0.000 1.073 810 N CA 0.734 53.737 53.050 -0.077 0.000 0.911 810 N CB -0.080 38.396 38.487 -0.018 0.000 0.964 810 N HN 0.509 nan 8.380 nan 0.000 0.447 811 I N -0.110 120.436 120.570 -0.040 0.000 2.556 811 I HA 0.093 4.259 4.170 -0.006 0.000 0.251 811 I C 0.433 176.500 176.117 -0.083 0.000 1.105 811 I CA 0.842 62.142 61.300 -0.000 0.000 1.436 811 I CB 0.056 38.120 38.000 0.105 0.000 1.139 811 I HN -0.027 nan 8.210 nan 0.000 0.438 812 D N -1.790 118.466 120.400 -0.239 0.000 2.738 812 D HA 0.295 4.931 4.640 -0.006 0.000 0.308 812 D C -1.427 174.420 176.300 -0.755 0.000 1.311 812 D CA -0.319 53.367 54.000 -0.524 0.000 0.799 812 D CB 2.351 42.684 40.800 -0.777 0.000 1.332 812 D HN -0.392 nan 8.370 nan 0.000 0.441 813 V N 1.721 121.184 119.914 -0.752 0.000 2.394 813 V HA 0.514 4.630 4.120 -0.006 0.000 0.282 813 V C -0.512 174.996 176.094 -0.975 0.000 1.031 813 V CA -0.345 61.540 62.300 -0.692 0.000 0.881 813 V CB 0.619 32.183 31.823 -0.432 0.000 0.982 813 V HN 0.296 nan 8.190 nan 0.000 0.451 814 F N 3.681 123.424 119.950 -0.344 0.000 2.556 814 F HA 0.743 5.266 4.527 -0.006 0.000 0.327 814 F C -0.528 174.992 175.800 -0.468 0.000 1.059 814 F CA -1.039 56.811 58.000 -0.250 0.000 0.953 814 F CB 1.637 40.645 39.000 0.013 0.000 1.227 814 F HN 0.317 nan 8.300 nan 0.000 0.478 815 Y N 1.582 122.066 120.300 0.306 0.000 2.442 815 Y HA 0.621 5.167 4.550 -0.006 0.000 0.344 815 Y C -0.592 175.443 175.900 0.225 0.000 0.976 815 Y CA -1.394 56.789 58.100 0.138 0.000 1.040 815 Y CB 1.791 40.293 38.460 0.070 0.000 1.228 815 Y HN 0.488 nan 8.280 nan 0.000 0.451 816 F N -1.494 118.578 119.950 0.205 0.000 2.692 816 F HA 0.919 5.442 4.527 -0.007 0.000 0.320 816 F C -0.965 174.853 175.800 0.030 0.000 1.123 816 F CA -1.318 56.750 58.000 0.114 0.000 0.961 816 F CB 1.491 40.547 39.000 0.093 0.000 1.383 816 F HN 0.236 nan 8.300 nan 0.000 0.483 817 S N 0.104 115.949 115.700 0.243 0.000 2.568 817 S HA 0.821 5.287 4.470 -0.006 0.000 0.293 817 S C -1.151 173.475 174.600 0.044 0.000 1.089 817 S CA -0.502 57.720 58.200 0.037 0.000 0.945 817 S CB 1.577 64.787 63.200 0.016 0.000 1.077 817 S HN 1.146 nan 8.310 nan 0.000 0.485 818 C N 0.881 120.091 119.300 -0.150 0.000 3.239 818 C HA 0.707 5.163 4.460 -0.006 0.000 0.317 818 C C -1.156 173.740 174.990 -0.158 0.000 1.310 818 C CA -1.213 57.648 59.018 -0.262 0.000 1.371 818 C CB -0.503 26.684 27.740 -0.922 0.000 1.714 818 C HN 0.803 nan 8.230 nan 0.000 0.473 819 L N 2.047 123.238 121.223 -0.053 0.000 2.292 819 L HA 0.508 4.845 4.340 -0.006 0.000 0.284 819 L C -0.088 176.673 176.870 -0.182 0.000 1.065 819 L CA -0.424 54.374 54.840 -0.070 0.000 0.806 819 L CB 1.005 43.076 42.059 0.020 0.000 1.175 819 L HN 0.621 nan 8.230 nan 0.000 0.431 820 I N 4.724 125.061 120.570 -0.389 0.000 2.337 820 I HA 0.209 4.375 4.170 -0.006 0.000 0.291 820 I C -2.045 173.821 176.117 -0.419 0.000 1.046 820 I CA -1.909 58.939 61.300 -0.753 0.000 1.324 820 I CB 0.857 38.379 38.000 -0.796 0.000 1.409 820 I HN 0.282 nan 8.210 nan 0.000 0.494 821 P HA -0.033 nan 4.420 nan 0.000 0.263 821 P C 0.760 177.878 177.300 -0.303 0.000 1.195 821 P CA -0.225 62.772 63.100 -0.171 0.000 0.762 821 P CB 0.620 32.287 31.700 -0.054 0.000 0.799 822 L N 3.953 125.010 121.223 -0.278 0.000 2.191 822 L HA -0.160 4.176 4.340 -0.006 0.000 0.212 822 L C 1.880 178.266 176.870 -0.808 0.000 1.103 822 L CA 1.802 56.402 54.840 -0.400 0.000 0.769 822 L CB -1.135 40.837 42.059 -0.145 0.000 0.908 822 L HN 0.500 nan 8.230 nan 0.000 0.438 823 N N 0.317 118.464 118.700 -0.922 0.000 2.205 823 N HA -0.172 4.564 4.740 -0.006 0.000 0.186 823 N C 1.628 176.697 175.510 -0.735 0.000 1.015 823 N CA 1.824 54.074 53.050 -1.335 0.000 0.862 823 N CB -0.995 37.116 38.487 -0.627 0.000 0.986 823 N HN 0.407 nan 8.380 nan 0.000 0.429 824 V N -1.367 118.284 119.914 -0.439 0.000 3.141 824 V HA 0.042 4.159 4.120 -0.006 0.000 0.265 824 V C 1.781 177.605 176.094 -0.448 0.000 1.126 824 V CA 0.903 63.028 62.300 -0.292 0.000 1.141 824 V CB -0.785 30.958 31.823 -0.134 0.000 0.743 824 V HN 0.181 nan 8.190 nan 0.000 0.492 825 L N -0.696 120.252 121.223 -0.459 0.000 2.628 825 L HA 0.366 4.702 4.340 -0.006 0.000 0.229 825 L C 0.198 177.020 176.870 -0.079 0.000 1.137 825 L CA -0.255 54.367 54.840 -0.362 0.000 0.909 825 L CB -0.258 41.493 42.059 -0.513 0.000 1.137 825 L HN 0.198 nan 8.230 nan 0.000 0.470 826 F N 1.683 121.512 119.950 -0.201 0.000 2.444 826 F HA 0.220 4.749 4.527 0.003 0.000 0.360 826 F C 0.759 176.548 175.800 -0.019 0.000 1.106 826 F CA -1.528 56.419 58.000 -0.090 0.000 1.170 826 F CB 0.314 39.303 39.000 -0.018 0.000 1.113 826 F HN -0.265 nan 8.300 nan 0.000 0.521 827 V N 1.704 121.701 119.914 0.138 0.000 3.003 827 V HA 0.275 4.391 4.120 -0.006 0.000 0.305 827 V C 1.142 177.376 176.094 0.232 0.000 1.078 827 V CA -0.620 61.758 62.300 0.130 0.000 1.083 827 V CB 1.003 32.828 31.823 0.003 0.000 1.039 827 V HN 0.702 nan 8.190 nan 0.000 0.481 828 E N 1.168 121.509 120.200 0.234 0.000 2.106 828 E HA -0.137 4.209 4.350 -0.006 0.000 0.192 828 E C 0.719 177.446 176.600 0.212 0.000 0.984 828 E CA 1.499 58.049 56.400 0.250 0.000 0.806 828 E CB -0.126 29.671 29.700 0.161 0.000 0.750 828 E HN 0.958 nan 8.360 nan 0.000 0.458 829 D N 0.324 120.791 120.400 0.111 0.000 2.845 829 D HA 0.102 4.739 4.640 -0.006 0.000 0.235 829 D C 0.530 176.877 176.300 0.078 0.000 1.158 829 D CA -0.104 53.933 54.000 0.061 0.000 0.990 829 D CB -0.415 40.418 40.800 0.055 0.000 1.094 829 D HN 0.094 nan 8.370 nan 0.000 0.486 830 G N 1.175 110.056 108.800 0.135 0.000 3.651 830 G HA2 0.010 3.966 3.960 -0.006 0.000 0.279 830 G HA3 0.010 3.966 3.960 -0.006 0.000 0.279 830 G C 0.465 175.621 174.900 0.426 0.000 1.024 830 G CA -0.464 44.770 45.100 0.224 0.000 0.813 830 G HN 0.190 nan 8.290 nan 0.000 0.518 831 K N 1.290 121.693 120.400 0.004 0.000 2.266 831 K HA 0.446 4.762 4.320 -0.006 0.000 0.274 831 K C -0.111 176.543 176.600 0.090 0.000 1.090 831 K CA -0.614 55.603 56.287 -0.117 0.000 0.925 831 K CB 0.540 32.671 32.500 -0.615 0.000 1.225 831 K HN 0.103 nan 8.250 nan 0.000 0.458 832 M N 3.473 123.162 119.600 0.149 0.000 2.200 832 M HA 0.065 4.541 4.480 -0.006 0.000 0.355 832 M C -0.023 176.284 176.300 0.013 0.000 1.283 832 M CA -0.249 55.038 55.300 -0.021 0.000 1.124 832 M CB 0.756 33.279 32.600 -0.128 0.000 1.625 832 M HN 0.527 nan 8.290 nan 0.000 0.463 833 E N 2.982 123.169 120.200 -0.022 0.000 2.442 833 E HA -0.045 4.301 4.350 -0.006 0.000 0.262 833 E C 0.686 177.291 176.600 0.009 0.000 1.004 833 E CA 0.710 57.102 56.400 -0.014 0.000 0.928 833 E CB 0.581 30.269 29.700 -0.020 0.000 0.937 833 E HN 0.629 nan 8.360 nan 0.000 0.446 834 R N 2.027 122.517 120.500 -0.016 0.000 2.113 834 R HA -0.223 4.113 4.340 -0.006 0.000 0.244 834 R C 1.766 178.081 176.300 0.026 0.000 1.142 834 R CA 1.782 57.864 56.100 -0.031 0.000 0.953 834 R CB -0.050 30.207 30.300 -0.072 0.000 0.860 834 R HN 0.582 nan 8.270 nan 0.000 0.438 835 Q N -0.171 119.633 119.800 0.007 0.000 2.172 835 Q HA -0.050 4.287 4.340 -0.006 0.000 0.200 835 Q C 2.246 178.256 176.000 0.018 0.000 0.964 835 Q CA 0.951 56.760 55.803 0.009 0.000 0.855 835 Q CB 0.018 28.751 28.738 -0.009 0.000 0.918 835 Q HN 0.223 nan 8.270 nan 0.000 0.444 836 V N 0.845 120.759 119.914 0.001 0.000 2.427 836 V HA -0.215 3.902 4.120 -0.006 0.000 0.248 836 V C 2.010 178.085 176.094 -0.032 0.000 1.051 836 V CA 1.475 63.749 62.300 -0.045 0.000 1.048 836 V CB -0.723 31.040 31.823 -0.101 0.000 0.666 836 V HN 0.199 nan 8.190 nan 0.000 0.456 837 F N 0.310 120.190 119.950 -0.116 0.000 2.069 837 F HA -0.228 4.277 4.527 -0.036 0.000 0.298 837 F C 2.068 177.871 175.800 0.005 0.000 1.113 837 F CA 1.749 59.710 58.000 -0.065 0.000 1.214 837 F CB -0.371 38.600 39.000 -0.049 0.000 0.978 837 F HN 0.065 nan 8.300 nan 0.000 0.474 838 L N 0.609 121.994 121.223 0.270 0.000 1.990 838 L HA -0.192 4.145 4.340 -0.006 0.000 0.213 838 L C 2.676 179.594 176.870 0.080 0.000 1.072 838 L CA 2.183 57.118 54.840 0.160 0.000 0.755 838 L CB -1.571 40.534 42.059 0.077 0.000 0.889 838 L HN 0.254 nan 8.230 nan 0.000 0.432 839 A N -2.115 120.720 122.820 0.026 0.000 1.902 839 A HA -0.205 4.111 4.320 -0.006 0.000 0.217 839 A C 2.285 179.849 177.584 -0.033 0.000 1.181 839 A CA 2.275 54.310 52.037 -0.003 0.000 0.623 839 A CB -1.029 17.958 19.000 -0.022 0.000 0.818 839 A HN 0.482 nan 8.150 nan 0.000 0.443 840 T N -1.355 113.147 114.554 -0.087 0.000 2.737 840 T HA -0.172 4.174 4.350 -0.006 0.000 0.265 840 T C 1.633 176.256 174.700 -0.127 0.000 1.038 840 T CA 1.080 63.093 62.100 -0.145 0.000 1.144 840 T CB -0.351 68.364 68.868 -0.257 0.000 0.866 840 T HN 0.670 nan 8.240 nan 0.000 0.434 841 W N 2.527 123.634 121.300 -0.322 0.000 2.333 841 W HA -0.158 4.462 4.660 -0.067 0.000 0.316 841 W C 1.937 178.384 176.519 -0.120 0.000 1.215 841 W CA 1.445 58.635 57.345 -0.259 0.000 1.278 841 W CB -0.325 28.976 29.460 -0.265 0.000 1.154 841 W HN 0.260 nan 8.180 nan 0.000 0.486 842 K N -0.264 120.225 120.400 0.147 0.000 2.103 842 K HA -0.244 4.072 4.320 -0.006 0.000 0.207 842 K C 1.594 178.174 176.600 -0.033 0.000 1.048 842 K CA 2.064 58.394 56.287 0.072 0.000 0.930 842 K CB -0.546 32.004 32.500 0.083 0.000 0.716 842 K HN 0.064 nan 8.250 nan 0.000 0.444 843 D N 0.479 120.845 120.400 -0.057 0.000 2.224 843 D HA -0.031 4.605 4.640 -0.006 0.000 0.205 843 D C 0.181 176.420 176.300 -0.101 0.000 0.965 843 D CA 0.320 54.280 54.000 -0.068 0.000 0.852 843 D CB 0.187 40.951 40.800 -0.059 0.000 0.947 843 D HN 0.032 nan 8.370 nan 0.000 0.494 844 I N 2.022 122.493 120.570 -0.165 0.000 2.517 844 I HA 0.135 4.302 4.170 -0.006 0.000 0.285 844 I C -1.959 174.047 176.117 -0.184 0.000 1.106 844 I CA -1.897 59.291 61.300 -0.186 0.000 1.402 844 I CB 0.812 38.656 38.000 -0.260 0.000 1.399 844 I HN -0.071 nan 8.210 nan 0.000 0.535 845 P HA -0.019 nan 4.420 nan 0.000 0.264 845 P C 0.162 177.385 177.300 -0.128 0.000 1.183 845 P CA 0.144 63.183 63.100 -0.102 0.000 0.763 845 P CB 0.368 32.025 31.700 -0.071 0.000 0.807 846 N N 2.363 120.999 118.700 -0.108 0.000 2.453 846 N HA -0.150 4.586 4.740 -0.006 0.000 0.183 846 N C 0.979 176.436 175.510 -0.089 0.000 1.041 846 N CA 1.000 53.984 53.050 -0.110 0.000 0.900 846 N CB 0.054 38.502 38.487 -0.064 0.000 0.961 846 N HN 0.617 nan 8.380 nan 0.000 0.443 847 E N 0.699 120.856 120.200 -0.072 0.000 2.338 847 E HA -0.073 4.273 4.350 -0.006 0.000 0.197 847 E C 0.994 177.553 176.600 -0.068 0.000 1.007 847 E CA 0.707 57.071 56.400 -0.061 0.000 0.849 847 E CB -0.146 29.527 29.700 -0.046 0.000 0.774 847 E HN 0.233 nan 8.360 nan 0.000 0.506 848 N N 1.006 119.655 118.700 -0.085 0.000 2.457 848 N HA -0.070 4.666 4.740 -0.006 0.000 0.180 848 N C 0.050 175.503 175.510 -0.095 0.000 1.050 848 N CA 0.435 53.437 53.050 -0.081 0.000 0.906 848 N CB 0.090 38.522 38.487 -0.091 0.000 0.968 848 N HN 0.326 nan 8.380 nan 0.000 0.445 849 E N 0.996 121.119 120.200 -0.128 0.000 2.299 849 E HA 0.152 4.499 4.350 -0.006 0.000 0.272 849 E C -0.815 175.731 176.600 -0.089 0.000 1.043 849 E CA -0.042 56.279 56.400 -0.132 0.000 0.895 849 E CB 0.329 29.940 29.700 -0.149 0.000 1.011 849 E HN 0.120 nan 8.360 nan 0.000 0.432 850 L N 4.018 125.203 121.223 -0.064 0.000 2.362 850 L HA 0.400 4.736 4.340 -0.006 0.000 0.271 850 L C -0.277 176.437 176.870 -0.261 0.000 1.002 850 L CA -0.818 53.910 54.840 -0.187 0.000 0.818 850 L CB 2.109 44.064 42.059 -0.172 0.000 1.298 850 L HN 0.546 nan 8.230 nan 0.000 0.420 851 Q N 1.612 121.126 119.800 -0.476 0.000 2.312 851 Q HA 0.658 4.995 4.340 -0.006 0.000 0.263 851 Q C -1.723 173.844 176.000 -0.722 0.000 0.995 851 Q CA -0.487 55.101 55.803 -0.357 0.000 0.853 851 Q CB 2.146 30.778 28.738 -0.177 0.000 1.300 851 Q HN 0.355 nan 8.270 nan 0.000 0.448 852 F N 0.576 120.440 119.950 -0.144 0.000 2.576 852 F HA 0.368 4.889 4.527 -0.010 0.000 0.313 852 F C -0.210 175.497 175.800 -0.154 0.000 1.078 852 F CA -1.047 56.778 58.000 -0.292 0.000 0.921 852 F CB 1.783 40.447 39.000 -0.559 0.000 1.232 852 F HN 0.218 nan 8.300 nan 0.000 0.459 853 Q N 3.199 123.007 119.800 0.014 0.000 2.303 853 Q HA 0.398 4.734 4.340 -0.006 0.000 0.257 853 Q C -0.473 175.641 176.000 0.191 0.000 0.941 853 Q CA -0.397 55.455 55.803 0.081 0.000 0.931 853 Q CB 2.006 30.762 28.738 0.030 0.000 1.215 853 Q HN 0.462 nan 8.270 nan 0.000 0.437 854 I N 3.122 123.831 120.570 0.231 0.000 2.278 854 I HA 0.161 4.327 4.170 -0.006 0.000 0.296 854 I C 0.580 176.695 176.117 -0.004 0.000 1.121 854 I CA -0.127 61.293 61.300 0.200 0.000 1.267 854 I CB -0.331 37.766 38.000 0.162 0.000 1.447 854 I HN 0.221 nan 8.210 nan 0.000 0.509 855 K N 4.425 124.841 120.400 0.027 0.000 2.185 855 K HA 0.156 4.472 4.320 -0.006 0.000 0.271 855 K C 0.525 177.072 176.600 -0.089 0.000 1.013 855 K CA -0.462 55.807 56.287 -0.030 0.000 0.943 855 K CB 0.595 33.109 32.500 0.024 0.000 0.998 855 K HN 0.313 nan 8.250 nan 0.000 0.468 856 E N 0.331 120.463 120.200 -0.113 0.000 2.297 856 E HA -0.226 4.120 4.350 -0.006 0.000 0.228 856 E C -1.508 175.009 176.600 -0.137 0.000 1.213 856 E CA 0.214 56.571 56.400 -0.071 0.000 0.712 856 E CB -1.213 28.512 29.700 0.042 0.000 1.202 856 E HN 0.547 nan 8.360 nan 0.000 0.376 857 C N 1.282 120.313 119.300 -0.449 0.000 2.319 857 C HA 0.440 4.896 4.460 -0.006 0.000 0.335 857 C C 0.600 175.255 174.990 -0.559 0.000 1.274 857 C CA -0.538 58.181 59.018 -0.499 0.000 1.806 857 C CB 0.469 27.690 27.740 -0.865 0.000 2.329 857 C HN 0.511 nan 8.230 nan 0.000 0.524 858 H N 5.349 124.377 119.070 -0.070 0.000 2.510 858 H HA 0.278 4.831 4.556 -0.005 0.000 0.266 858 H C -0.330 175.050 175.328 0.087 0.000 1.146 858 H CA 0.096 56.162 56.048 0.030 0.000 0.993 858 H CB 0.274 30.040 29.762 0.007 0.000 1.727 858 H HN 0.492 nan 8.280 nan 0.000 0.590 859 L N 1.629 122.970 121.223 0.198 0.000 2.344 859 L HA 0.203 4.539 4.340 -0.006 0.000 0.272 859 L C 0.506 177.489 176.870 0.188 0.000 1.035 859 L CA -1.092 53.856 54.840 0.180 0.000 0.807 859 L CB 1.265 43.424 42.059 0.166 0.000 1.237 859 L HN 0.282 nan 8.230 nan 0.000 0.442 860 N N 0.650 119.410 118.700 0.100 0.000 2.447 860 N HA 0.344 5.080 4.740 -0.006 0.000 0.271 860 N C 0.537 176.047 175.510 -0.000 0.000 1.226 860 N CA -0.181 52.895 53.050 0.042 0.000 0.980 860 N CB 0.770 39.273 38.487 0.026 0.000 1.206 860 N HN 0.612 nan 8.380 nan 0.000 0.558 861 A N -0.206 122.580 122.820 -0.056 0.000 1.933 861 A HA -0.191 4.126 4.320 -0.006 0.000 0.218 861 A C 1.309 178.873 177.584 -0.034 0.000 1.175 861 A CA 1.806 53.797 52.037 -0.078 0.000 0.628 861 A CB -0.946 17.994 19.000 -0.100 0.000 0.814 861 A HN 0.771 nan 8.150 nan 0.000 0.444 862 D N -0.818 119.571 120.400 -0.017 0.000 2.144 862 D HA -0.061 4.575 4.640 -0.006 0.000 0.200 862 D C 2.019 178.320 176.300 0.002 0.000 0.978 862 D CA 1.755 55.752 54.000 -0.006 0.000 0.833 862 D CB -0.422 40.378 40.800 -0.000 0.000 0.961 862 D HN 0.419 nan 8.370 nan 0.000 0.470 863 T N -0.105 114.456 114.554 0.012 0.000 2.812 863 T HA -0.072 4.274 4.350 -0.006 0.000 0.264 863 T C 2.213 176.923 174.700 0.017 0.000 1.042 863 T CA 0.514 62.625 62.100 0.019 0.000 1.140 863 T CB -0.352 68.536 68.868 0.034 0.000 0.870 863 T HN -0.040 nan 8.240 nan 0.000 0.445 864 V N 1.679 121.609 119.914 0.027 0.000 2.282 864 V HA -0.211 3.905 4.120 -0.006 0.000 0.249 864 V C 2.744 178.833 176.094 -0.008 0.000 1.057 864 V CA 2.008 64.325 62.300 0.030 0.000 1.032 864 V CB -0.824 31.030 31.823 0.051 0.000 0.645 864 V HN 0.443 nan 8.190 nan 0.000 0.447 865 S N -0.458 115.236 115.700 -0.011 0.000 2.368 865 S HA -0.205 4.262 4.470 -0.006 0.000 0.225 865 S C 2.227 176.812 174.600 -0.024 0.000 1.030 865 S CA 1.752 59.942 58.200 -0.016 0.000 0.999 865 S CB -0.355 62.841 63.200 -0.007 0.000 0.844 865 S HN 0.680 nan 8.310 nan 0.000 0.459 866 S N 1.243 116.935 115.700 -0.014 0.000 2.371 866 S HA -0.047 4.419 4.470 -0.006 0.000 0.224 866 S C 1.771 176.355 174.600 -0.027 0.000 1.029 866 S CA 1.031 59.224 58.200 -0.012 0.000 0.978 866 S CB -0.193 63.007 63.200 -0.000 0.000 0.833 866 S HN 0.415 nan 8.310 nan 0.000 0.466 867 K N 0.536 120.919 120.400 -0.029 0.000 2.057 867 K HA 0.029 4.346 4.320 -0.006 0.000 0.207 867 K C 2.140 178.696 176.600 -0.074 0.000 1.049 867 K CA 1.526 57.790 56.287 -0.038 0.000 0.931 867 K CB -0.387 32.092 32.500 -0.036 0.000 0.714 867 K HN 0.367 nan 8.250 nan 0.000 0.440 868 L N 0.767 121.923 121.223 -0.112 0.000 2.093 868 L HA -0.209 4.128 4.340 -0.006 0.000 0.208 868 L C 2.707 179.472 176.870 -0.175 0.000 1.085 868 L CA 1.196 55.929 54.840 -0.178 0.000 0.755 868 L CB -0.256 41.658 42.059 -0.242 0.000 0.904 868 L HN 0.253 nan 8.230 nan 0.000 0.435 869 Q N -0.015 119.693 119.800 -0.154 0.000 2.167 869 Q HA -0.179 4.157 4.340 -0.006 0.000 0.202 869 Q C 1.851 177.738 176.000 -0.188 0.000 0.970 869 Q CA 1.214 56.881 55.803 -0.226 0.000 0.855 869 Q CB 0.142 28.821 28.738 -0.098 0.000 0.911 869 Q HN 0.417 nan 8.270 nan 0.000 0.438 870 N N 0.541 119.185 118.700 -0.093 0.000 2.443 870 N HA -0.102 4.634 4.740 -0.006 0.000 0.184 870 N C 0.257 175.744 175.510 -0.039 0.000 1.037 870 N CA 0.856 53.878 53.050 -0.047 0.000 0.896 870 N CB -0.032 38.446 38.487 -0.016 0.000 0.959 870 N HN 0.311 nan 8.380 nan 0.000 0.442 871 N N 0.977 119.646 118.700 -0.052 0.000 2.275 871 N HA 0.078 4.814 4.740 -0.006 0.000 0.236 871 N C -0.604 174.947 175.510 0.068 0.000 1.154 871 N CA -0.101 52.963 53.050 0.023 0.000 0.866 871 N CB 0.347 38.858 38.487 0.040 0.000 1.093 871 N HN 0.062 nan 8.380 nan 0.000 0.515 872 N N 0.094 118.708 118.700 -0.143 0.000 2.747 872 N HA -0.134 4.602 4.740 -0.006 0.000 0.249 872 N C -0.836 174.457 175.510 -0.362 0.000 1.107 872 N CA 0.448 53.312 53.050 -0.309 0.000 0.707 872 N CB -1.447 37.120 38.487 0.133 0.000 1.054 872 N HN 0.032 nan 8.380 nan 0.000 0.555 873 V N 1.754 121.443 119.914 -0.375 0.000 2.311 873 V HA 0.299 4.415 4.120 -0.006 0.000 0.275 873 V C -0.046 175.887 176.094 -0.268 0.000 1.022 873 V CA -0.575 61.583 62.300 -0.236 0.000 0.830 873 V CB 0.299 32.007 31.823 -0.192 0.000 1.012 873 V HN 0.064 nan 8.190 nan 0.000 0.452 874 Y N 1.932 122.285 120.300 0.088 0.000 2.320 874 Y HA 0.404 4.950 4.550 -0.006 0.000 0.334 874 Y C 1.136 177.084 175.900 0.080 0.000 1.055 874 Y CA -0.501 57.650 58.100 0.086 0.000 1.143 874 Y CB 1.399 39.925 38.460 0.111 0.000 1.193 874 Y HN 0.467 nan 8.280 nan 0.000 0.477 875 T N 5.274 119.936 114.554 0.179 0.000 2.723 875 T HA 0.171 4.517 4.350 -0.006 0.000 0.297 875 T C 0.965 175.708 174.700 0.072 0.000 0.925 875 T CA -0.236 61.922 62.100 0.097 0.000 1.030 875 T CB 0.356 69.252 68.868 0.047 0.000 0.905 875 T HN 0.445 nan 8.240 nan 0.000 0.502 876 I N 1.965 122.536 120.570 0.002 0.000 3.035 876 I HA 0.363 4.529 4.170 -0.006 0.000 0.271 876 I C 1.254 177.296 176.117 -0.126 0.000 1.190 876 I CA 0.174 61.423 61.300 -0.085 0.000 1.472 876 I CB -0.884 36.963 38.000 -0.255 0.000 1.116 876 I HN 0.644 nan 8.210 nan 0.000 0.443 877 A N 0.355 123.118 122.820 -0.095 0.000 2.604 877 A HA 0.661 4.977 4.320 -0.006 0.000 0.295 877 A C -0.650 176.979 177.584 0.074 0.000 1.067 877 A CA -0.637 51.370 52.037 -0.049 0.000 0.683 877 A CB 1.994 20.889 19.000 -0.175 0.000 1.281 877 A HN 0.012 nan 8.150 nan 0.000 0.407 878 K N 0.740 121.173 120.400 0.054 0.000 2.468 878 K HA 0.701 5.018 4.320 -0.006 0.000 0.252 878 K C -1.082 175.548 176.600 0.051 0.000 0.932 878 K CA -0.570 55.745 56.287 0.046 0.000 0.794 878 K CB 2.009 34.509 32.500 -0.000 0.000 1.241 878 K HN 0.838 nan 8.250 nan 0.000 0.428 879 R N 2.498 123.033 120.500 0.057 0.000 2.651 879 R HA 0.252 4.589 4.340 -0.006 0.000 0.278 879 R C -1.665 174.638 176.300 0.003 0.000 1.010 879 R CA -0.729 55.393 56.100 0.037 0.000 0.896 879 R CB 1.673 32.019 30.300 0.076 0.000 1.211 879 R HN 0.751 nan 8.270 nan 0.000 0.456 880 N N 1.973 120.670 118.700 -0.005 0.000 2.437 880 N HA 0.326 5.063 4.740 -0.006 0.000 0.259 880 N C -1.624 173.881 175.510 -0.008 0.000 0.983 880 N CA -0.391 52.650 53.050 -0.016 0.000 0.937 880 N CB 1.517 39.994 38.487 -0.018 0.000 1.122 880 N HN 0.181 nan 8.380 nan 0.000 0.499 881 V N 3.677 123.585 119.914 -0.010 0.000 2.376 881 V HA 0.308 4.425 4.120 -0.006 0.000 0.287 881 V C -0.327 175.763 176.094 -0.007 0.000 1.015 881 V CA -0.646 61.652 62.300 -0.004 0.000 0.834 881 V CB 1.219 33.045 31.823 0.005 0.000 1.001 881 V HN 0.790 nan 8.190 nan 0.000 0.428 882 E N 3.753 123.950 120.200 -0.005 0.000 2.320 882 E HA -0.250 4.097 4.350 -0.006 0.000 0.234 882 E C 1.317 177.913 176.600 -0.007 0.000 1.183 882 E CA 1.067 57.465 56.400 -0.004 0.000 0.713 882 E CB -1.304 28.395 29.700 -0.001 0.000 1.226 882 E HN 1.595 nan 8.360 nan 0.000 0.382 883 G N -0.027 108.767 108.800 -0.010 0.000 2.196 883 G HA2 -0.371 3.586 3.960 -0.006 0.000 0.268 883 G HA3 -0.371 3.586 3.960 -0.006 0.000 0.268 883 G C 0.180 175.067 174.900 -0.022 0.000 0.975 883 G CA 0.929 46.021 45.100 -0.013 0.000 0.648 883 G HN 0.378 nan 8.290 nan 0.000 0.538 884 Q N 0.709 120.493 119.800 -0.027 0.000 2.325 884 Q HA 0.400 4.737 4.340 -0.006 0.000 0.262 884 Q C -1.102 174.862 176.000 -0.061 0.000 0.968 884 Q CA -0.834 54.942 55.803 -0.044 0.000 0.877 884 Q CB 1.367 30.083 28.738 -0.036 0.000 1.253 884 Q HN 0.223 nan 8.270 nan 0.000 0.448 885 D N 3.006 123.351 120.400 -0.092 0.000 2.351 885 D HA 0.191 4.827 4.640 -0.006 0.000 0.251 885 D C -0.295 175.920 176.300 -0.141 0.000 1.137 885 D CA 0.346 54.282 54.000 -0.107 0.000 0.879 885 D CB 0.773 41.497 40.800 -0.126 0.000 1.181 885 D HN 0.270 nan 8.370 nan 0.000 0.448 886 M N 3.142 122.658 119.600 -0.140 0.000 2.181 886 M HA 0.375 4.852 4.480 -0.006 0.000 0.323 886 M C -0.651 175.441 176.300 -0.347 0.000 1.004 886 M CA -0.539 54.606 55.300 -0.258 0.000 0.941 886 M CB 0.982 33.469 32.600 -0.189 0.000 1.579 886 M HN 0.106 nan 8.290 nan 0.000 0.427 887 L N 3.780 124.735 121.223 -0.446 0.000 2.322 887 L HA 0.559 4.895 4.340 -0.006 0.000 0.281 887 L C -1.229 175.300 176.870 -0.568 0.000 1.014 887 L CA -0.779 53.857 54.840 -0.340 0.000 0.815 887 L CB 1.414 43.384 42.059 -0.147 0.000 1.247 887 L HN 0.502 nan 8.230 nan 0.000 0.421 888 Y N 1.683 121.898 120.300 -0.140 0.000 2.331 888 Y HA 0.539 5.095 4.550 0.010 0.000 0.338 888 Y C -0.036 175.772 175.900 -0.155 0.000 0.992 888 Y CA -0.548 57.415 58.100 -0.228 0.000 1.121 888 Y CB 1.683 39.783 38.460 -0.600 0.000 1.184 888 Y HN 0.504 nan 8.280 nan 0.000 0.469 889 Q N 1.471 121.407 119.800 0.227 0.000 2.456 889 Q HA 0.746 5.083 4.340 -0.006 0.000 0.283 889 Q C -1.201 175.122 176.000 0.538 0.000 1.084 889 Q CA -1.187 54.799 55.803 0.306 0.000 0.801 889 Q CB 2.840 31.750 28.738 0.287 0.000 1.434 889 Q HN 0.716 nan 8.270 nan 0.000 0.419 890 S N 1.311 117.296 115.700 0.475 0.000 2.569 890 S HA 0.875 5.341 4.470 -0.006 0.000 0.280 890 S C -1.178 173.686 174.600 0.439 0.000 1.111 890 S CA -0.775 57.749 58.200 0.539 0.000 0.887 890 S CB 1.520 65.091 63.200 0.618 0.000 1.095 890 S HN 0.547 nan 8.310 nan 0.000 0.476 891 L N -1.042 120.397 121.223 0.359 0.000 2.540 891 L HA 0.754 5.090 4.340 -0.006 0.000 0.256 891 L C -1.221 175.580 176.870 -0.115 0.000 1.001 891 L CA -0.763 54.116 54.840 0.066 0.000 0.843 891 L CB 0.947 42.783 42.059 -0.372 0.000 1.436 891 L HN 1.058 nan 8.230 nan 0.000 0.410 892 K N 1.313 121.486 120.400 -0.379 0.000 2.427 892 K HA 0.757 5.074 4.320 -0.006 0.000 0.252 892 K C -1.264 175.138 176.600 -0.331 0.000 0.931 892 K CA -0.687 55.201 56.287 -0.665 0.000 0.793 892 K CB 2.544 34.238 32.500 -1.343 0.000 1.211 892 K HN 0.769 nan 8.250 nan 0.000 0.426 893 L N 1.838 122.918 121.223 -0.237 0.000 2.454 893 L HA 0.259 4.595 4.340 -0.006 0.000 0.256 893 L C 1.930 178.740 176.870 -0.099 0.000 1.136 893 L CA -0.497 54.290 54.840 -0.089 0.000 0.804 893 L CB 1.056 43.109 42.059 -0.011 0.000 1.181 893 L HN 0.904 nan 8.230 nan 0.000 0.469 894 T N -2.691 111.821 114.554 -0.071 0.000 2.929 894 T HA -0.138 4.208 4.350 -0.006 0.000 0.271 894 T C 1.135 175.840 174.700 0.008 0.000 1.085 894 T CA 1.254 63.326 62.100 -0.047 0.000 1.125 894 T CB -0.530 68.302 68.868 -0.060 0.000 0.874 894 T HN 0.731 nan 8.240 nan 0.000 0.494 895 N N 1.297 120.043 118.700 0.076 0.000 2.322 895 N HA 0.255 4.991 4.740 -0.006 0.000 0.194 895 N C 1.460 176.983 175.510 0.020 0.000 1.126 895 N CA 0.514 53.612 53.050 0.080 0.000 0.845 895 N CB -0.293 38.282 38.487 0.146 0.000 0.976 895 N HN 0.622 nan 8.380 nan 0.000 0.475 896 G N 0.098 108.874 108.800 -0.041 0.000 2.175 896 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.244 896 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.244 896 G C -0.117 174.715 174.900 -0.112 0.000 0.982 896 G CA 0.034 45.082 45.100 -0.086 0.000 0.641 896 G HN 0.381 nan 8.290 nan 0.000 0.527 897 I N 0.563 121.098 120.570 -0.059 0.000 2.533 897 I HA 0.255 4.421 4.170 -0.006 0.000 0.284 897 I C 0.538 176.599 176.117 -0.095 0.000 1.109 897 I CA -0.160 61.139 61.300 -0.002 0.000 1.412 897 I CB 0.337 38.381 38.000 0.073 0.000 1.396 897 I HN 0.169 nan 8.210 nan 0.000 0.543 898 W N 7.160 128.482 121.300 0.035 0.000 2.417 898 W HA 0.531 5.238 4.660 0.078 0.000 0.317 898 W C -0.545 175.986 176.519 0.021 0.000 1.121 898 W CA -0.412 56.950 57.345 0.028 0.000 1.208 898 W CB 1.088 30.561 29.460 0.021 0.000 1.253 898 W HN 0.199 nan 8.180 nan 0.000 0.533 899 I N 4.293 125.045 120.570 0.303 0.000 2.465 899 I HA 0.360 4.527 4.170 -0.006 0.000 0.291 899 I C -0.451 175.836 176.117 0.284 0.000 1.014 899 I CA -0.576 60.850 61.300 0.211 0.000 1.093 899 I CB 1.059 39.132 38.000 0.121 0.000 1.267 899 I HN 0.103 nan 8.210 nan 0.000 0.431 900 L N 5.242 126.614 121.223 0.247 0.000 2.342 900 L HA 0.935 5.272 4.340 -0.006 0.000 0.271 900 L C -0.253 176.927 176.870 0.516 0.000 1.008 900 L CA -0.788 54.275 54.840 0.371 0.000 0.818 900 L CB 1.904 44.077 42.059 0.190 0.000 1.296 900 L HN 0.708 nan 8.230 nan 0.000 0.427 901 A N 2.000 125.194 122.820 0.624 0.000 2.435 901 A HA 0.621 4.938 4.320 -0.006 0.000 0.304 901 A C -1.154 176.670 177.584 0.401 0.000 1.064 901 A CA -0.511 51.823 52.037 0.495 0.000 0.727 901 A CB 1.975 21.167 19.000 0.319 0.000 1.284 901 A HN 0.727 nan 8.150 nan 0.000 0.415 902 E N 1.722 122.072 120.200 0.250 0.000 2.165 902 E HA 0.507 4.853 4.350 -0.006 0.000 0.266 902 E C -2.007 174.563 176.600 -0.051 0.000 0.889 902 E CA -0.598 55.750 56.400 -0.086 0.000 0.756 902 E CB 1.341 30.954 29.700 -0.145 0.000 1.131 902 E HN 0.546 nan 8.360 nan 0.000 0.411 903 L N 5.082 126.225 121.223 -0.134 0.000 2.313 903 L HA 0.440 4.776 4.340 -0.006 0.000 0.283 903 L C -0.837 175.946 176.870 -0.146 0.000 1.013 903 L CA -0.397 54.409 54.840 -0.058 0.000 0.816 903 L CB 1.297 43.376 42.059 0.034 0.000 1.236 903 L HN 0.495 nan 8.230 nan 0.000 0.419 904 R N 6.074 126.520 120.500 -0.091 0.000 2.343 904 R HA 0.552 4.889 4.340 -0.006 0.000 0.320 904 R C -1.531 174.678 176.300 -0.152 0.000 0.956 904 R CA -0.551 55.479 56.100 -0.117 0.000 0.836 904 R CB 0.852 31.118 30.300 -0.057 0.000 1.151 904 R HN 0.747 nan 8.270 nan 0.000 0.450 905 I N 6.076 126.493 120.570 -0.254 0.000 2.354 905 I HA 0.150 4.316 4.170 -0.006 0.000 0.286 905 I C -0.158 175.852 176.117 -0.178 0.000 1.007 905 I CA -0.750 60.308 61.300 -0.404 0.000 1.167 905 I CB 1.667 39.282 38.000 -0.642 0.000 1.320 905 I HN 0.481 nan 8.210 nan 0.000 0.458 906 Q N 7.955 127.715 119.800 -0.068 0.000 2.266 906 Q HA 0.577 4.913 4.340 -0.006 0.000 0.261 906 Q C -2.801 173.204 176.000 0.009 0.000 0.985 906 Q CA -2.894 52.900 55.803 -0.016 0.000 0.873 906 Q CB 0.716 29.461 28.738 0.013 0.000 1.306 906 Q HN 0.219 nan 8.270 nan 0.000 0.447 907 P HA -0.024 nan 4.420 nan 0.000 0.260 907 P C 0.700 178.018 177.300 0.030 0.000 1.172 907 P CA 1.415 64.524 63.100 0.015 0.000 0.760 907 P CB -0.100 31.606 31.700 0.010 0.000 0.773 908 G N 2.289 111.112 108.800 0.038 0.000 2.352 908 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.295 908 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.295 908 G C 0.364 175.289 174.900 0.042 0.000 0.991 908 G CA 0.095 45.222 45.100 0.045 0.000 0.796 908 G HN 0.753 nan 8.290 nan 0.000 0.511 909 N N 0.099 118.829 118.700 0.050 0.000 2.419 909 N HA 0.411 5.147 4.740 -0.006 0.000 0.277 909 N C -1.306 174.226 175.510 0.038 0.000 1.006 909 N CA -1.958 51.121 53.050 0.048 0.000 0.923 909 N CB 2.087 40.612 38.487 0.062 0.000 1.140 909 N HN 0.023 nan 8.380 nan 0.000 0.488 910 P HA 0.169 nan 4.420 nan 0.000 0.255 910 P C -0.827 176.324 177.300 -0.250 0.000 1.248 910 P CA 0.115 63.083 63.100 -0.220 0.000 0.807 910 P CB 0.357 31.959 31.700 -0.163 0.000 1.150 911 N N 0.434 119.085 118.700 -0.081 0.000 2.446 911 N HA 0.226 4.963 4.740 -0.006 0.000 0.265 911 N C -0.691 174.910 175.510 0.152 0.000 0.975 911 N CA -0.526 52.492 53.050 -0.052 0.000 0.928 911 N CB 0.412 38.902 38.487 0.005 0.000 1.160 911 N HN -0.101 nan 8.380 nan 0.000 0.495 912 Y N 0.225 120.534 120.300 0.016 0.000 2.304 912 Y HA 0.317 4.864 4.550 -0.005 0.000 0.327 912 Y C 1.075 177.002 175.900 0.045 0.000 1.209 912 Y CA -0.761 57.355 58.100 0.027 0.000 1.299 912 Y CB 0.518 39.004 38.460 0.044 0.000 1.249 912 Y HN 0.234 nan 8.280 nan 0.000 0.519 913 T N 4.797 119.470 114.554 0.197 0.000 2.749 913 T HA 0.407 4.754 4.350 -0.006 0.000 0.287 913 T C -0.769 174.002 174.700 0.119 0.000 0.970 913 T CA -0.489 61.685 62.100 0.123 0.000 0.980 913 T CB 0.478 69.388 68.868 0.070 0.000 0.924 913 T HN 0.357 nan 8.240 nan 0.000 0.456 914 L N 3.774 125.082 121.223 0.142 0.000 2.298 914 L HA 0.593 4.929 4.340 -0.006 0.000 0.284 914 L C -0.416 176.562 176.870 0.179 0.000 1.013 914 L CA -0.020 54.895 54.840 0.125 0.000 0.824 914 L CB 1.292 43.398 42.059 0.078 0.000 1.221 914 L HN 0.497 nan 8.230 nan 0.000 0.418 915 S N 6.255 122.063 115.700 0.180 0.000 2.433 915 S HA 0.677 5.143 4.470 -0.006 0.000 0.310 915 S C -0.533 174.257 174.600 0.317 0.000 1.097 915 S CA -0.502 57.843 58.200 0.241 0.000 1.103 915 S CB 0.857 64.233 63.200 0.294 0.000 0.992 915 S HN 0.522 nan 8.310 nan 0.000 0.469 916 L N 3.422 124.798 121.223 0.256 0.000 2.329 916 L HA 0.579 4.915 4.340 -0.006 0.000 0.279 916 L C -0.084 176.809 176.870 0.039 0.000 1.014 916 L CA -0.586 54.378 54.840 0.207 0.000 0.814 916 L CB 1.594 43.796 42.059 0.237 0.000 1.257 916 L HN 0.390 nan 8.230 nan 0.000 0.424 917 K N 2.393 122.744 120.400 -0.083 0.000 2.426 917 K HA 0.616 4.932 4.320 -0.006 0.000 0.254 917 K C -1.625 174.908 176.600 -0.111 0.000 0.936 917 K CA -0.435 55.690 56.287 -0.271 0.000 0.801 917 K CB 2.280 34.308 32.500 -0.786 0.000 1.139 917 K HN 0.582 nan 8.250 nan 0.000 0.424 918 C N 2.756 122.017 119.300 -0.065 0.000 2.891 918 C HA 0.348 4.805 4.460 -0.006 0.000 0.342 918 C C 1.200 176.186 174.990 -0.006 0.000 1.126 918 C CA -0.640 58.384 59.018 0.010 0.000 1.322 918 C CB 1.267 29.048 27.740 0.069 0.000 1.763 918 C HN 1.037 nan 8.230 nan 0.000 0.491 919 R N 2.508 123.015 120.500 0.012 0.000 2.193 919 R HA 0.003 4.339 4.340 -0.006 0.000 0.229 919 R C 0.916 177.228 176.300 0.020 0.000 1.110 919 R CA 1.335 57.439 56.100 0.007 0.000 0.988 919 R CB 0.070 30.383 30.300 0.021 0.000 0.871 919 R HN 0.724 nan 8.270 nan 0.000 0.458 920 A N 1.566 124.411 122.820 0.042 0.000 2.937 920 A HA 0.282 4.599 4.320 -0.006 0.000 0.338 920 A C -1.921 175.706 177.584 0.072 0.000 1.273 920 A CA -1.381 50.685 52.037 0.048 0.000 0.937 920 A CB 0.462 19.493 19.000 0.052 0.000 1.133 920 A HN -0.043 nan 8.150 nan 0.000 0.491 921 P HA -0.206 nan 4.420 nan 0.000 0.225 921 P C 1.093 178.469 177.300 0.128 0.000 1.148 921 P CA 1.092 64.241 63.100 0.081 0.000 0.779 921 P CB 0.247 31.973 31.700 0.043 0.000 0.780 922 E N 0.401 120.676 120.200 0.123 0.000 2.265 922 E HA -0.091 4.255 4.350 -0.006 0.000 0.196 922 E C 1.680 178.454 176.600 0.289 0.000 0.996 922 E CA 1.026 57.531 56.400 0.174 0.000 0.832 922 E CB -1.369 28.409 29.700 0.130 0.000 0.756 922 E HN 0.148 nan 8.360 nan 0.000 0.491 923 V N 1.382 121.446 119.914 0.250 0.000 2.871 923 V HA -0.131 3.986 4.120 -0.006 0.000 0.256 923 V C 2.388 178.685 176.094 0.338 0.000 1.082 923 V CA 1.317 63.812 62.300 0.326 0.000 1.105 923 V CB -0.345 31.618 31.823 0.233 0.000 0.713 923 V HN 0.209 nan 8.190 nan 0.000 0.473 924 S N -0.074 115.777 115.700 0.252 0.000 2.359 924 S HA -0.328 4.139 4.470 -0.006 0.000 0.224 924 S C 2.013 176.648 174.600 0.059 0.000 1.035 924 S CA 2.005 60.326 58.200 0.202 0.000 1.018 924 S CB -0.384 62.986 63.200 0.282 0.000 0.876 924 S HN 0.726 nan 8.310 nan 0.000 0.448 925 Q N -0.131 119.748 119.800 0.131 0.000 2.112 925 Q HA -0.227 4.109 4.340 -0.006 0.000 0.206 925 Q C 1.682 177.592 176.000 -0.150 0.000 0.987 925 Q CA 1.742 57.516 55.803 -0.050 0.000 0.858 925 Q CB -0.299 28.427 28.738 -0.020 0.000 0.905 925 Q HN 0.666 nan 8.270 nan 0.000 0.420 926 Y N 0.229 120.565 120.300 0.060 0.000 2.242 926 Y HA -0.187 4.358 4.550 -0.008 0.000 0.291 926 Y C 2.303 178.234 175.900 0.051 0.000 1.137 926 Y CA 0.781 58.916 58.100 0.059 0.000 1.181 926 Y CB -0.030 38.487 38.460 0.095 0.000 0.989 926 Y HN 0.178 nan 8.280 nan 0.000 0.527 927 I N -0.941 119.753 120.570 0.206 0.000 2.252 927 I HA -0.310 3.857 4.170 -0.006 0.000 0.245 927 I C 2.294 178.464 176.117 0.089 0.000 1.102 927 I CA 1.442 62.872 61.300 0.217 0.000 1.385 927 I CB -1.551 36.562 38.000 0.189 0.000 1.064 927 I HN 0.276 nan 8.210 nan 0.000 0.414 928 Y N 2.693 122.791 120.300 -0.336 0.000 2.114 928 Y HA -0.291 4.254 4.550 -0.008 0.000 0.282 928 Y C 2.661 178.463 175.900 -0.164 0.000 1.165 928 Y CA 1.856 59.662 58.100 -0.489 0.000 1.148 928 Y CB -0.460 37.266 38.460 -1.223 0.000 0.972 928 Y HN 0.183 nan 8.280 nan 0.000 0.504 929 Q N -0.132 119.395 119.800 -0.456 0.000 2.124 929 Q HA -0.142 4.195 4.340 -0.006 0.000 0.202 929 Q C 2.552 178.406 176.000 -0.242 0.000 0.977 929 Q CA 1.715 57.251 55.803 -0.445 0.000 0.850 929 Q CB -0.758 27.868 28.738 -0.186 0.000 0.901 929 Q HN 0.522 nan 8.270 nan 0.000 0.429 930 V N 0.138 120.017 119.914 -0.057 0.000 2.295 930 V HA -0.277 3.840 4.120 -0.006 0.000 0.246 930 V C 1.989 178.092 176.094 0.016 0.000 1.049 930 V CA 1.727 64.036 62.300 0.015 0.000 1.024 930 V CB -0.800 31.112 31.823 0.148 0.000 0.648 930 V HN 0.301 nan 8.190 nan 0.000 0.447 931 Y N 0.458 120.692 120.300 -0.110 0.000 2.165 931 Y HA -0.307 4.237 4.550 -0.010 0.000 0.286 931 Y C 2.516 178.318 175.900 -0.164 0.000 1.155 931 Y CA 2.064 60.115 58.100 -0.081 0.000 1.164 931 Y CB -0.227 38.212 38.460 -0.036 0.000 0.978 931 Y HN 0.372 nan 8.280 nan 0.000 0.513 932 D N -0.860 119.462 120.400 -0.131 0.000 2.097 932 D HA -0.172 4.464 4.640 -0.006 0.000 0.195 932 D C 2.128 178.312 176.300 -0.192 0.000 0.989 932 D CA 1.880 55.750 54.000 -0.216 0.000 0.827 932 D CB -0.099 40.429 40.800 -0.454 0.000 0.966 932 D HN 0.128 nan 8.370 nan 0.000 0.456 933 S N -0.431 115.133 115.700 -0.227 0.000 2.356 933 S HA -0.130 4.336 4.470 -0.006 0.000 0.223 933 S C 2.137 176.459 174.600 -0.464 0.000 1.032 933 S CA 0.915 58.929 58.200 -0.311 0.000 1.005 933 S CB -0.366 62.666 63.200 -0.281 0.000 0.867 933 S HN 0.332 nan 8.310 nan 0.000 0.449 934 I N 1.539 121.882 120.570 -0.379 0.000 2.118 934 I HA -0.223 3.943 4.170 -0.006 0.000 0.241 934 I C 2.020 178.002 176.117 -0.225 0.000 1.070 934 I CA 1.349 62.446 61.300 -0.338 0.000 1.327 934 I CB -0.447 37.432 38.000 -0.203 0.000 1.034 934 I HN 0.231 nan 8.210 nan 0.000 0.405 935 L N 0.092 121.229 121.223 -0.143 0.000 2.291 935 L HA -0.136 4.201 4.340 -0.006 0.000 0.214 935 L C 2.080 178.907 176.870 -0.072 0.000 1.120 935 L CA 1.082 55.883 54.840 -0.067 0.000 0.799 935 L CB -0.430 41.633 42.059 0.005 0.000 0.925 935 L HN 0.188 nan 8.230 nan 0.000 0.446 936 K N -0.543 119.786 120.400 -0.118 0.000 2.444 936 K HA 0.103 4.419 4.320 -0.006 0.000 0.193 936 K C 0.186 176.728 176.600 -0.098 0.000 1.024 936 K CA 0.015 56.246 56.287 -0.093 0.000 1.077 936 K CB 0.258 32.700 32.500 -0.097 0.000 0.833 936 K HN 0.304 nan 8.250 nan 0.000 0.517 937 N N 0.000 118.613 118.700 -0.145 0.000 1.763 937 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 937 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 937 N CB 0.000 38.362 38.487 -0.208 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667