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 1pyt_1_D DATA FIRST_RESID 701 DATA SEQUENCE cGAPIFQPNL SAXXRVVGGE DAIPHSWPWQ ISLQYNTWRH TcGGTLITPN DATA SEQUENCE HVLTAAHcIS NLTYRVALGK NNLEVEDEGS LYVGVDTIFV HEKWNSFLVR DATA SEQUENCE NDIALIKLAE TVELGDTIQV AcLPSEGSLL PQDYPcFVTG WGRLXYTNGP DATA SEQUENCE IAAELQQGLQ PVVDYATcSD WWGTTVKETM VcAGGDGISA cNGDSGGPLN DATA SEQUENCE cQADGQWDVR GIVSFGGLSc TFKKPTVFTR VSAYIDWINQ KLQL 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 701 c HA 0.000 nan 4.570 nan 0.000 0.325 701 c C 0.000 174.120 174.090 0.050 0.000 1.270 701 c CA 0.000 56.346 56.329 0.029 0.000 1.963 701 c CB 0.000 42.514 42.510 0.007 0.000 2.134 702 G N 1.958 110.738 108.800 -0.033 0.000 2.435 702 G HA2 0.407 4.367 3.960 -0.000 0.000 0.277 702 G HA3 0.407 4.367 3.960 -0.000 0.000 0.277 702 G C 0.167 175.187 174.900 0.200 0.000 0.612 702 G CA 0.987 46.030 45.100 -0.095 0.000 2.058 702 G HN 1.525 nan 8.290 nan 0.000 0.554 703 A N 3.038 126.042 122.820 0.307 0.000 2.375 703 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 703 A C -2.262 175.520 177.584 0.330 0.000 1.160 703 A CA -1.400 50.830 52.037 0.320 0.000 0.747 703 A CB 2.326 21.432 19.000 0.177 0.000 1.170 703 A HN 0.333 nan 8.150 nan 0.000 0.458 704 P HA 0.280 nan 4.420 nan 0.000 0.286 704 P C 0.344 177.665 177.300 0.035 0.000 1.261 704 P CA -0.370 62.831 63.100 0.169 0.000 0.821 704 P CB 1.655 33.406 31.700 0.085 0.000 1.013 705 I N 0.613 121.139 120.570 -0.072 0.000 3.793 705 I HA 0.144 4.314 4.170 -0.000 0.000 0.315 705 I C -0.562 175.210 176.117 -0.574 0.000 1.275 705 I CA -0.025 61.093 61.300 -0.303 0.000 1.214 705 I CB -0.050 37.709 38.000 -0.401 0.000 1.018 705 I HN 0.079 nan 8.210 nan 0.000 0.439 706 F N 1.786 121.697 119.950 -0.064 0.000 2.646 706 F HA 0.278 4.805 4.527 -0.000 0.000 0.364 706 F C 0.011 175.711 175.800 -0.166 0.000 1.137 706 F CA -0.947 56.990 58.000 -0.104 0.000 1.085 706 F CB 0.942 39.878 39.000 -0.107 0.000 1.331 706 F HN 0.051 nan 8.300 nan 0.000 0.472 707 Q N 4.214 124.015 119.800 0.002 0.000 2.262 707 Q HA 0.135 4.475 4.340 -0.000 0.000 0.298 707 Q C -2.357 173.545 176.000 -0.164 0.000 1.083 707 Q CA -1.185 54.587 55.803 -0.053 0.000 0.962 707 Q CB 0.583 29.309 28.738 -0.021 0.000 1.104 707 Q HN 0.292 nan 8.270 nan 0.000 0.376 708 P HA -0.039 nan 4.420 nan 0.000 0.338 708 P C -0.747 176.341 177.300 -0.352 0.000 1.417 708 P CA 0.182 62.923 63.100 -0.599 0.000 0.868 708 P CB 0.442 31.337 31.700 -1.341 0.000 2.131 709 N N -1.966 116.496 118.700 -0.397 0.000 3.312 709 N HA 0.602 5.342 4.740 -0.000 0.000 0.361 709 N C -0.649 174.756 175.510 -0.174 0.000 1.476 709 N CA -0.765 52.155 53.050 -0.216 0.000 0.669 709 N CB 0.654 39.034 38.487 -0.179 0.000 1.629 709 N HN 0.289 nan 8.380 nan 0.000 0.612 710 L N -2.108 119.063 121.223 -0.086 0.000 2.834 710 L HA 0.328 4.668 4.340 -0.000 0.000 0.277 710 L C -0.690 176.294 176.870 0.190 0.000 0.944 710 L CA -0.522 54.402 54.840 0.140 0.000 1.065 710 L CB 1.052 43.224 42.059 0.190 0.000 1.623 710 L HN 0.626 nan 8.230 nan 0.000 0.347 711 S N 0.818 116.683 115.700 0.273 0.000 3.227 711 S HA 0.541 5.011 4.470 -0.000 0.000 0.249 711 S C 0.448 175.112 174.600 0.108 0.000 1.322 711 S CA 0.213 58.532 58.200 0.199 0.000 1.253 711 S CB -1.467 61.835 63.200 0.171 0.000 1.076 711 S HN 0.753 nan 8.310 nan 0.000 0.471 716 V N 3.157 123.087 119.914 0.027 0.000 2.509 716 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 716 V C 0.393 176.513 176.094 0.043 0.000 1.014 716 V CA 0.014 62.331 62.300 0.028 0.000 1.127 716 V CB 0.857 32.692 31.823 0.019 0.000 0.925 716 V HN 0.063 nan 8.190 nan 0.000 0.480 717 V N 5.072 125.009 119.914 0.040 0.000 2.509 717 V HA 0.861 4.981 4.120 -0.000 0.000 0.284 717 V C 0.768 176.891 176.094 0.047 0.000 1.047 717 V CA 0.641 62.969 62.300 0.046 0.000 0.952 717 V CB 0.742 32.588 31.823 0.038 0.000 0.988 717 V HN 1.425 nan 8.190 nan 0.000 0.469 718 G N 3.386 112.220 108.800 0.056 0.000 2.730 718 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 718 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 718 G C 0.267 175.203 174.900 0.061 0.000 1.343 718 G CA -0.598 44.535 45.100 0.056 0.000 0.826 718 G HN 1.534 nan 8.290 nan 0.000 0.582 719 G N 0.469 109.305 108.800 0.060 0.000 2.577 719 G HA2 0.368 4.328 3.960 -0.000 0.000 0.290 719 G HA3 0.368 4.328 3.960 -0.000 0.000 0.290 719 G C 0.576 175.502 174.900 0.045 0.000 0.703 719 G CA 0.918 46.053 45.100 0.057 0.000 2.032 719 G HN 0.792 nan 8.290 nan 0.000 0.508 720 E N 1.379 121.607 120.200 0.047 0.000 2.537 720 E HA -0.089 4.261 4.350 -0.000 0.000 0.269 720 E C 0.478 177.083 176.600 0.010 0.000 1.038 720 E CA 0.196 56.613 56.400 0.028 0.000 0.977 720 E CB 0.662 30.381 29.700 0.031 0.000 0.973 720 E HN 0.476 nan 8.360 nan 0.000 0.456 721 D N 0.843 121.239 120.400 -0.006 0.000 1.850 721 D HA 0.286 4.926 4.640 -0.000 0.000 0.296 721 D C -0.358 175.917 176.300 -0.041 0.000 1.035 721 D CA 0.874 54.858 54.000 -0.028 0.000 0.860 721 D CB -0.046 40.735 40.800 -0.032 0.000 1.144 721 D HN 0.545 nan 8.370 nan 0.000 0.423 722 A N -0.875 121.911 122.820 -0.057 0.000 2.601 722 A HA 0.296 4.616 4.320 -0.000 0.000 0.303 722 A C -1.351 176.165 177.584 -0.113 0.000 1.004 722 A CA -0.718 51.285 52.037 -0.057 0.000 0.742 722 A CB 0.397 19.380 19.000 -0.029 0.000 1.250 722 A HN 0.169 nan 8.150 nan 0.000 0.406 723 I N 3.570 124.047 120.570 -0.155 0.000 2.576 723 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 723 I C -1.716 174.257 176.117 -0.239 0.000 1.126 723 I CA -1.319 59.867 61.300 -0.190 0.000 1.362 723 I CB -0.152 37.728 38.000 -0.201 0.000 1.419 723 I HN 0.358 nan 8.210 nan 0.000 0.533 724 P HA -0.138 nan 4.420 nan 0.000 0.249 724 P C -0.188 176.813 177.300 -0.498 0.000 1.140 724 P CA 0.815 63.672 63.100 -0.405 0.000 0.803 724 P CB -0.099 31.314 31.700 -0.479 0.000 0.745 725 H N 0.590 119.452 119.070 -0.347 0.000 3.088 725 H HA -0.102 4.454 4.556 -0.000 0.000 0.236 725 H C 1.022 176.183 175.328 -0.280 0.000 1.218 725 H CA 0.841 56.676 56.048 -0.356 0.000 1.103 725 H CB -2.486 26.956 29.762 -0.533 0.000 1.222 725 H HN 0.516 nan 8.280 nan 0.000 0.325 726 S N -1.651 113.906 115.700 -0.240 0.000 2.631 726 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 726 S C 0.217 174.356 174.600 -0.768 0.000 0.958 726 S CA -0.025 57.908 58.200 -0.444 0.000 0.920 726 S CB -0.267 62.567 63.200 -0.610 0.000 0.776 726 S HN 0.425 nan 8.310 nan 0.000 0.517 727 W N 1.369 122.319 121.300 -0.583 0.000 1.752 727 W HA 0.373 5.032 4.660 -0.000 0.000 0.308 727 W C -2.603 173.200 176.519 -1.192 0.000 0.978 727 W CA -1.546 55.126 57.345 -1.122 0.000 1.401 727 W CB 0.703 29.688 29.460 -0.792 0.000 1.522 727 W HN -0.032 nan 8.180 nan 0.000 0.359 728 P HA -0.120 nan 4.420 nan 0.000 0.244 728 P C 0.341 177.488 177.300 -0.254 0.000 1.211 728 P CA 1.049 63.873 63.100 -0.459 0.000 0.760 728 P CB -0.186 31.383 31.700 -0.219 0.000 0.961 729 W N -1.659 119.693 121.300 0.087 0.000 3.005 729 W HA 0.500 5.160 4.660 -0.000 0.000 0.374 729 W C 0.290 176.857 176.519 0.080 0.000 1.076 729 W CA -0.732 56.660 57.345 0.078 0.000 1.794 729 W CB -1.000 28.511 29.460 0.083 0.000 1.113 729 W HN -0.200 nan 8.180 nan 0.000 0.584 730 Q N 3.563 123.316 119.800 -0.079 0.000 2.307 730 Q HA 0.261 4.600 4.340 -0.000 0.000 0.259 730 Q C -0.105 176.002 176.000 0.179 0.000 0.998 730 Q CA -0.131 55.697 55.803 0.041 0.000 0.923 730 Q CB 0.510 29.169 28.738 -0.132 0.000 1.196 730 Q HN 0.373 nan 8.270 nan 0.000 0.416 731 I N 0.570 121.291 120.570 0.253 0.000 2.957 731 I HA 0.699 4.869 4.170 -0.000 0.000 0.310 731 I C -1.376 174.933 176.117 0.320 0.000 1.063 731 I CA -0.709 60.740 61.300 0.249 0.000 1.033 731 I CB 2.171 40.266 38.000 0.159 0.000 1.230 731 I HN 0.579 nan 8.210 nan 0.000 0.447 732 S N 5.337 121.157 115.700 0.200 0.000 2.498 732 S HA 0.549 5.019 4.470 -0.000 0.000 0.317 732 S C -0.944 173.744 174.600 0.147 0.000 1.090 732 S CA -0.607 57.698 58.200 0.175 0.000 1.089 732 S CB 0.832 63.931 63.200 -0.170 0.000 0.997 732 S HN 0.584 nan 8.310 nan 0.000 0.470 733 L N 5.550 126.861 121.223 0.146 0.000 2.281 733 L HA 0.524 4.864 4.340 -0.000 0.000 0.285 733 L C -0.357 176.626 176.870 0.188 0.000 1.074 733 L CA 0.599 55.516 54.840 0.128 0.000 0.817 733 L CB 0.838 42.927 42.059 0.051 0.000 1.168 733 L HN 0.751 nan 8.230 nan 0.000 0.434 734 Q N 3.989 123.945 119.800 0.260 0.000 2.387 734 Q HA 0.520 4.860 4.340 -0.000 0.000 0.273 734 Q C -1.607 174.662 176.000 0.447 0.000 1.089 734 Q CA -0.663 55.296 55.803 0.260 0.000 0.824 734 Q CB 2.474 31.311 28.738 0.166 0.000 1.367 734 Q HN 0.627 nan 8.270 nan 0.000 0.443 735 Y N -1.633 118.820 120.300 0.255 0.000 2.562 735 Y HA 0.373 4.922 4.550 -0.000 0.000 0.343 735 Y C 0.846 176.655 175.900 -0.152 0.000 1.025 735 Y CA -1.215 56.881 58.100 -0.007 0.000 1.082 735 Y CB 0.738 39.037 38.460 -0.268 0.000 1.264 735 Y HN 0.784 nan 8.280 nan 0.000 0.478 736 N N 0.387 118.953 118.700 -0.223 0.000 2.182 736 N HA -0.187 4.553 4.740 -0.000 0.000 0.192 736 N C -0.033 175.278 175.510 -0.332 0.000 1.007 736 N CA 1.441 54.348 53.050 -0.238 0.000 0.873 736 N CB -0.122 38.295 38.487 -0.117 0.000 0.998 736 N HN 0.888 nan 8.380 nan 0.000 0.436 737 T N -1.229 113.160 114.554 -0.275 0.000 2.918 737 T HA 0.183 4.533 4.350 -0.000 0.000 0.302 737 T C -0.532 173.908 174.700 -0.432 0.000 1.045 737 T CA -0.477 61.480 62.100 -0.237 0.000 1.114 737 T CB 0.487 69.274 68.868 -0.135 0.000 0.965 737 T HN 0.178 nan 8.240 nan 0.000 0.540 738 W N 1.587 122.765 121.300 -0.203 0.000 2.469 738 W HA 0.573 5.232 4.660 -0.000 0.000 0.320 738 W C 0.534 176.861 176.519 -0.321 0.000 1.086 738 W CA -1.029 56.153 57.345 -0.271 0.000 1.211 738 W CB 1.205 30.498 29.460 -0.278 0.000 1.298 738 W HN 0.544 nan 8.180 nan 0.000 0.525 739 R N 1.539 121.841 120.500 -0.331 0.000 2.628 739 R HA 0.284 4.624 4.340 -0.000 0.000 0.288 739 R C -0.970 175.129 176.300 -0.336 0.000 0.980 739 R CA -1.312 54.557 56.100 -0.386 0.000 0.891 739 R CB 1.756 31.730 30.300 -0.544 0.000 1.188 739 R HN 0.605 nan 8.270 nan 0.000 0.450 740 H N 1.238 120.193 119.070 -0.191 0.000 2.722 740 H HA 0.175 4.731 4.556 -0.000 0.000 0.328 740 H C -0.145 175.211 175.328 0.047 0.000 1.067 740 H CA 0.272 56.274 56.048 -0.076 0.000 1.447 740 H CB 1.144 30.812 29.762 -0.156 0.000 1.469 740 H HN 0.660 nan 8.280 nan 0.000 0.544 741 T N 2.090 116.471 114.554 -0.289 0.000 3.098 741 T HA 0.187 4.537 4.350 -0.000 0.000 0.246 741 T C 0.232 174.723 174.700 -0.348 0.000 0.983 741 T CA 0.197 62.216 62.100 -0.135 0.000 1.094 741 T CB 0.027 69.024 68.868 0.214 0.000 1.035 741 T HN 0.523 nan 8.240 nan 0.000 0.456 742 c N 1.018 119.446 118.600 -0.286 0.000 2.913 742 c HA 0.886 5.456 4.570 -0.000 0.000 0.322 742 c C 1.034 175.123 174.090 -0.003 0.000 1.292 742 c CA -0.989 55.268 56.329 -0.121 0.000 1.649 742 c CB 1.345 43.853 42.510 -0.004 0.000 2.139 742 c HN 0.680 nan 8.230 nan 0.000 0.475 743 G N -0.516 108.362 108.800 0.131 0.000 2.552 743 G HA2 0.782 4.742 3.960 -0.000 0.000 0.318 743 G HA3 0.782 4.742 3.960 -0.000 0.000 0.318 743 G C -0.384 174.601 174.900 0.142 0.000 1.240 743 G CA 0.127 45.369 45.100 0.236 0.000 1.002 743 G HN 1.311 nan 8.290 nan 0.000 0.493 744 G N -2.077 106.823 108.800 0.166 0.000 2.488 744 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 744 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 744 G C -1.363 173.637 174.900 0.168 0.000 1.339 744 G CA -0.371 44.804 45.100 0.125 0.000 0.803 744 G HN 0.746 nan 8.290 nan 0.000 0.482 745 T N 0.824 115.475 114.554 0.162 0.000 2.848 745 T HA 0.538 4.887 4.350 -0.000 0.000 0.285 745 T C -0.265 174.558 174.700 0.205 0.000 0.995 745 T CA -0.416 61.818 62.100 0.222 0.000 0.970 745 T CB 1.683 70.659 68.868 0.181 0.000 0.976 745 T HN 0.466 nan 8.240 nan 0.000 0.441 746 L N 4.555 125.935 121.223 0.263 0.000 2.331 746 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 746 L C 0.731 177.713 176.870 0.187 0.000 1.106 746 L CA -0.117 54.849 54.840 0.210 0.000 0.824 746 L CB 0.590 42.778 42.059 0.214 0.000 1.142 746 L HN 0.820 nan 8.230 nan 0.000 0.443 747 I N 0.189 120.844 120.570 0.143 0.000 4.442 747 I HA 0.270 4.440 4.170 -0.000 0.000 0.331 747 I C -0.015 176.152 176.117 0.085 0.000 1.364 747 I CA -0.125 61.230 61.300 0.092 0.000 1.207 747 I CB 1.137 39.171 38.000 0.057 0.000 1.298 747 I HN 0.583 nan 8.210 nan 0.000 0.463 748 T N -3.270 111.358 114.554 0.124 0.000 2.775 748 T HA 0.402 4.751 4.350 -0.000 0.000 0.320 748 T C -2.849 171.929 174.700 0.131 0.000 1.597 748 T CA -0.930 61.243 62.100 0.123 0.000 1.022 748 T CB 1.319 70.285 68.868 0.165 0.000 1.485 748 T HN -0.291 nan 8.240 nan 0.000 0.494 749 P HA 0.150 nan 4.420 nan 0.000 0.250 749 P C -0.179 177.160 177.300 0.066 0.000 1.239 749 P CA 0.457 63.604 63.100 0.080 0.000 0.756 749 P CB -0.401 31.335 31.700 0.061 0.000 1.013 750 N N -1.592 117.161 118.700 0.089 0.000 2.968 750 N HA 0.088 4.827 4.740 -0.000 0.000 0.192 750 N C -1.192 174.228 175.510 -0.150 0.000 1.357 750 N CA -0.370 52.672 53.050 -0.013 0.000 1.069 750 N CB -0.474 37.977 38.487 -0.060 0.000 1.596 750 N HN 0.085 nan 8.380 nan 0.000 0.588 751 H N -0.882 118.221 119.070 0.054 0.000 3.136 751 H HA 0.349 4.905 4.556 -0.000 0.000 0.313 751 H C -1.740 173.628 175.328 0.066 0.000 1.103 751 H CA -0.428 55.656 56.048 0.059 0.000 1.437 751 H CB 1.780 31.567 29.762 0.042 0.000 2.063 751 H HN 0.073 nan 8.280 nan 0.000 0.495 752 V N 3.490 123.513 119.914 0.181 0.000 2.588 752 V HA 0.321 4.440 4.120 -0.000 0.000 0.304 752 V C -0.739 175.433 176.094 0.131 0.000 1.042 752 V CA -0.723 61.660 62.300 0.139 0.000 0.877 752 V CB 2.096 33.979 31.823 0.101 0.000 0.996 752 V HN 0.527 nan 8.190 nan 0.000 0.425 753 L N 4.747 126.040 121.223 0.116 0.000 2.350 753 L HA 0.817 5.157 4.340 -0.000 0.000 0.275 753 L C 0.148 177.050 176.870 0.054 0.000 1.099 753 L CA 1.194 56.091 54.840 0.096 0.000 0.808 753 L CB 1.681 43.790 42.059 0.084 0.000 1.149 753 L HN 0.845 nan 8.230 nan 0.000 0.442 754 T N 2.534 117.092 114.554 0.007 0.000 2.739 754 T HA 0.722 5.072 4.350 -0.000 0.000 0.303 754 T C -1.256 173.352 174.700 -0.155 0.000 1.389 754 T CA -0.076 61.991 62.100 -0.054 0.000 1.001 754 T CB 1.032 69.866 68.868 -0.056 0.000 1.436 754 T HN 0.890 nan 8.240 nan 0.000 0.500 755 A N 0.778 123.454 122.820 -0.240 0.000 2.351 755 A HA 0.695 5.014 4.320 -0.000 0.000 0.257 755 A C 1.506 178.780 177.584 -0.517 0.000 1.087 755 A CA 0.430 52.193 52.037 -0.457 0.000 0.798 755 A CB 0.005 18.577 19.000 -0.714 0.000 1.033 755 A HN 1.183 nan 8.150 nan 0.000 0.488 756 A N 0.570 122.959 122.820 -0.717 0.000 1.897 756 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 756 A C 1.694 178.740 177.584 -0.898 0.000 1.181 756 A CA 1.503 53.017 52.037 -0.872 0.000 0.620 756 A CB -1.142 17.076 19.000 -1.304 0.000 0.821 756 A HN 1.100 nan 8.150 nan 0.000 0.443 757 H N -2.608 115.938 119.070 -0.874 0.000 2.568 757 H HA -0.017 4.539 4.556 -0.000 0.000 0.281 757 H C 0.948 176.153 175.328 -0.204 0.000 1.028 757 H CA 0.821 56.601 56.048 -0.446 0.000 1.199 757 H CB -0.401 29.253 29.762 -0.179 0.000 1.352 757 H HN 0.376 nan 8.280 nan 0.000 0.605 758 c N 1.852 120.459 118.600 0.011 0.000 2.754 758 c HA 0.311 4.881 4.570 -0.000 0.000 0.276 758 c C 0.279 174.347 174.090 -0.037 0.000 1.264 758 c CA -0.537 55.824 56.329 0.053 0.000 1.700 758 c CB -0.976 41.518 42.510 -0.027 0.000 1.885 758 c HN 0.437 nan 8.230 nan 0.000 0.607 759 I N 0.928 121.458 120.570 -0.067 0.000 2.406 759 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 759 I C -0.096 176.072 176.117 0.085 0.000 0.999 759 I CA 0.186 61.467 61.300 -0.031 0.000 1.124 759 I CB 1.434 39.370 38.000 -0.107 0.000 1.289 759 I HN -0.059 nan 8.210 nan 0.000 0.441 760 S N 4.407 120.230 115.700 0.205 0.000 2.640 760 S HA 0.156 4.625 4.470 -0.000 0.000 0.320 760 S C 0.715 175.396 174.600 0.135 0.000 1.097 760 S CA -0.768 57.511 58.200 0.132 0.000 1.092 760 S CB 0.644 63.884 63.200 0.067 0.000 0.988 760 S HN 0.696 nan 8.310 nan 0.000 0.470 761 N N 4.023 122.780 118.700 0.095 0.000 2.886 761 N HA -0.113 4.627 4.740 -0.000 0.000 0.204 761 N C 0.314 175.854 175.510 0.050 0.000 1.727 761 N CA 0.135 53.233 53.050 0.079 0.000 0.971 761 N CB -0.875 37.648 38.487 0.061 0.000 1.317 761 N HN 0.500 nan 8.380 nan 0.000 0.489 762 L N -1.597 119.545 121.223 -0.135 0.000 3.625 762 L HA -0.243 4.097 4.340 -0.000 0.000 0.504 762 L C -0.179 176.494 176.870 -0.328 0.000 1.067 762 L CA 1.255 55.901 54.840 -0.322 0.000 0.858 762 L CB -1.223 40.473 42.059 -0.605 0.000 0.226 762 L HN 0.434 nan 8.230 nan 0.000 0.906 763 T N 3.191 117.561 114.554 -0.307 0.000 2.758 763 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 763 T C -0.362 174.293 174.700 -0.074 0.000 0.981 763 T CA -0.357 61.682 62.100 -0.102 0.000 0.965 763 T CB 0.714 69.579 68.868 -0.005 0.000 0.927 763 T HN 0.269 nan 8.240 nan 0.000 0.448 764 Y N 1.614 122.058 120.300 0.241 0.000 2.568 764 Y HA 0.746 5.296 4.550 -0.000 0.000 0.327 764 Y C 0.709 176.733 175.900 0.207 0.000 1.163 764 Y CA -1.249 57.016 58.100 0.275 0.000 1.219 764 Y CB 1.334 39.890 38.460 0.160 0.000 1.308 764 Y HN 0.454 nan 8.280 nan 0.000 0.503 765 R N 0.028 120.704 120.500 0.293 0.000 2.707 765 R HA 0.767 5.107 4.340 -0.000 0.000 0.272 765 R C -2.517 173.811 176.300 0.048 0.000 1.011 765 R CA -0.683 55.397 56.100 -0.034 0.000 0.893 765 R CB 1.818 31.763 30.300 -0.592 0.000 1.233 765 R HN 0.540 nan 8.270 nan 0.000 0.464 766 V N 2.188 122.118 119.914 0.026 0.000 2.459 766 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 766 V C -0.318 175.827 176.094 0.086 0.000 1.029 766 V CA -0.716 61.622 62.300 0.063 0.000 0.874 766 V CB 1.479 33.332 31.823 0.050 0.000 0.985 766 V HN 0.876 nan 8.190 nan 0.000 0.438 767 A N 6.446 129.329 122.820 0.105 0.000 2.249 767 A HA 0.835 5.155 4.320 -0.000 0.000 0.314 767 A C -0.772 176.802 177.584 -0.016 0.000 1.290 767 A CA -0.334 51.752 52.037 0.080 0.000 0.893 767 A CB 0.221 19.312 19.000 0.153 0.000 1.165 767 A HN 0.778 nan 8.150 nan 0.000 0.530 768 L N 1.698 122.859 121.223 -0.104 0.000 2.331 768 L HA 0.699 5.039 4.340 -0.000 0.000 0.275 768 L C 1.115 177.907 176.870 -0.130 0.000 1.022 768 L CA 0.018 54.815 54.840 -0.072 0.000 0.812 768 L CB 1.809 43.837 42.059 -0.052 0.000 1.257 768 L HN 1.125 nan 8.230 nan 0.000 0.435 769 G N 1.460 110.190 108.800 -0.116 0.000 2.324 769 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.292 769 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.292 769 G C -0.239 174.579 174.900 -0.136 0.000 1.079 769 G CA -0.049 44.902 45.100 -0.249 0.000 1.026 769 G HN 0.539 nan 8.290 nan 0.000 0.506 770 K N -1.022 119.431 120.400 0.087 0.000 2.346 770 K HA 0.625 4.944 4.320 -0.000 0.000 0.238 770 K C 0.827 177.723 176.600 0.493 0.000 1.039 770 K CA -0.737 55.740 56.287 0.317 0.000 0.861 770 K CB 1.566 34.201 32.500 0.224 0.000 1.278 770 K HN 0.112 nan 8.250 nan 0.000 0.460 771 N N -0.431 118.526 118.700 0.429 0.000 2.065 771 N HA -0.052 4.688 4.740 -0.000 0.000 0.266 771 N C -1.012 174.723 175.510 0.376 0.000 1.109 771 N CA 0.119 53.337 53.050 0.279 0.000 0.763 771 N CB 0.819 39.302 38.487 -0.007 0.000 1.660 771 N HN 0.526 nan 8.380 nan 0.000 0.603 772 N N 1.971 120.830 118.700 0.266 0.000 2.443 772 N HA 0.141 4.880 4.740 -0.000 0.000 0.269 772 N C 0.390 175.971 175.510 0.117 0.000 0.985 772 N CA -0.289 52.885 53.050 0.207 0.000 0.921 772 N CB 1.539 40.077 38.487 0.086 0.000 1.195 772 N HN 0.011 nan 8.380 nan 0.000 0.492 773 L N 3.339 124.577 121.223 0.025 0.000 2.191 773 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 773 L C 1.185 178.012 176.870 -0.072 0.000 1.103 773 L CA 1.536 56.262 54.840 -0.189 0.000 0.769 773 L CB -0.418 41.362 42.059 -0.465 0.000 0.908 773 L HN 0.650 nan 8.230 nan 0.000 0.438 774 E N -0.900 119.290 120.200 -0.017 0.000 2.330 774 E HA 0.170 4.520 4.350 -0.000 0.000 0.210 774 E C -0.563 176.047 176.600 0.016 0.000 1.256 774 E CA -0.174 56.226 56.400 -0.000 0.000 1.346 774 E CB 0.099 29.804 29.700 0.007 0.000 1.308 774 E HN 0.112 nan 8.360 nan 0.000 0.441 775 V N 0.144 120.074 119.914 0.026 0.000 3.181 775 V HA 0.276 4.396 4.120 -0.000 0.000 0.308 775 V C -0.435 175.701 176.094 0.069 0.000 1.214 775 V CA -0.916 61.406 62.300 0.037 0.000 1.053 775 V CB 2.392 34.233 31.823 0.030 0.000 1.069 775 V HN 0.074 nan 8.190 nan 0.000 0.441 776 E N 0.454 120.697 120.200 0.073 0.000 4.170 776 E HA 0.368 4.718 4.350 -0.000 0.000 0.199 776 E C -0.732 175.911 176.600 0.072 0.000 1.080 776 E CA 0.086 56.562 56.400 0.126 0.000 1.446 776 E CB 0.855 30.645 29.700 0.151 0.000 1.170 776 E HN 0.816 nan 8.360 nan 0.000 0.429 777 D N -0.745 119.669 120.400 0.023 0.000 2.435 777 D HA 0.011 4.651 4.640 -0.000 0.000 0.159 777 D C 0.577 176.872 176.300 -0.009 0.000 1.452 777 D CA 0.244 54.247 54.000 0.004 0.000 1.417 777 D CB 0.371 41.179 40.800 0.013 0.000 2.058 777 D HN 0.050 nan 8.370 nan 0.000 0.311 778 E N 0.476 120.679 120.200 0.004 0.000 3.729 778 E HA -0.342 4.008 4.350 -0.000 0.000 0.365 778 E C 0.887 177.509 176.600 0.037 0.000 1.394 778 E CA 1.427 57.837 56.400 0.016 0.000 1.734 778 E CB -1.613 28.116 29.700 0.048 0.000 1.570 778 E HN 0.370 nan 8.360 nan 0.000 0.306 779 G N 1.872 110.699 108.800 0.046 0.000 2.232 779 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.240 779 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.240 779 G C -0.439 174.423 174.900 -0.063 0.000 0.424 779 G CA 1.169 46.268 45.100 -0.001 0.000 1.047 779 G HN 0.285 nan 8.290 nan 0.000 0.442 780 S N 0.087 115.728 115.700 -0.098 0.000 2.607 780 S HA 0.848 5.318 4.470 -0.000 0.000 0.273 780 S C -0.640 173.807 174.600 -0.254 0.000 1.148 780 S CA -0.893 57.196 58.200 -0.185 0.000 0.833 780 S CB 2.424 65.508 63.200 -0.193 0.000 1.130 780 S HN 0.636 nan 8.310 nan 0.000 0.470 781 L N 0.305 121.292 121.223 -0.394 0.000 2.801 781 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 781 L C -2.250 174.262 176.870 -0.596 0.000 1.086 781 L CA -0.436 54.180 54.840 -0.372 0.000 0.920 781 L CB 1.685 43.642 42.059 -0.170 0.000 1.529 781 L HN 0.777 nan 8.230 nan 0.000 0.399 782 Y N 0.706 120.944 120.300 -0.104 0.000 2.323 782 Y HA 0.601 5.151 4.550 -0.000 0.000 0.322 782 Y C -0.826 174.986 175.900 -0.147 0.000 1.133 782 Y CA -1.174 56.827 58.100 -0.165 0.000 1.093 782 Y CB 1.923 40.232 38.460 -0.250 0.000 1.203 782 Y HN 0.283 nan 8.280 nan 0.000 0.427 783 V N 0.390 120.319 119.914 0.025 0.000 2.588 783 V HA 1.052 5.172 4.120 -0.000 0.000 0.304 783 V C 0.268 176.350 176.094 -0.020 0.000 1.042 783 V CA -0.618 61.677 62.300 -0.007 0.000 0.877 783 V CB 1.554 33.375 31.823 -0.003 0.000 0.996 783 V HN 0.867 nan 8.190 nan 0.000 0.425 784 G N 2.871 111.657 108.800 -0.023 0.000 2.636 784 G HA2 0.482 4.442 3.960 -0.000 0.000 0.246 784 G HA3 0.482 4.442 3.960 -0.000 0.000 0.246 784 G C -0.351 174.559 174.900 0.017 0.000 1.216 784 G CA -0.350 44.749 45.100 -0.002 0.000 0.854 784 G HN 1.131 nan 8.290 nan 0.000 0.572 785 V N 0.606 120.546 119.914 0.044 0.000 2.612 785 V HA 0.227 4.346 4.120 -0.000 0.000 0.301 785 V C 0.836 176.939 176.094 0.014 0.000 1.046 785 V CA -0.322 61.998 62.300 0.032 0.000 0.946 785 V CB 1.784 33.646 31.823 0.065 0.000 1.003 785 V HN 0.917 nan 8.190 nan 0.000 0.459 786 D N 1.262 121.652 120.400 -0.015 0.000 2.490 786 D HA 0.079 4.719 4.640 -0.000 0.000 0.244 786 D C 0.256 176.516 176.300 -0.067 0.000 0.979 786 D CA 0.881 54.864 54.000 -0.027 0.000 0.924 786 D CB 1.198 41.982 40.800 -0.026 0.000 1.075 786 D HN 0.638 nan 8.370 nan 0.000 0.488 787 T N 0.149 114.639 114.554 -0.107 0.000 2.932 787 T HA 0.501 4.851 4.350 -0.000 0.000 0.318 787 T C -0.551 174.000 174.700 -0.249 0.000 1.265 787 T CA -0.588 61.348 62.100 -0.273 0.000 1.036 787 T CB 2.202 70.737 68.868 -0.554 0.000 1.209 787 T HN -0.033 nan 8.240 nan 0.000 0.484 788 I N 2.534 122.931 120.570 -0.288 0.000 2.411 788 I HA 0.417 4.587 4.170 -0.000 0.000 0.284 788 I C -1.186 174.849 176.117 -0.136 0.000 1.012 788 I CA -0.688 60.546 61.300 -0.110 0.000 1.119 788 I CB 0.945 38.903 38.000 -0.070 0.000 1.261 788 I HN 0.512 nan 8.210 nan 0.000 0.448 789 F N 5.969 125.966 119.950 0.077 0.000 2.371 789 F HA 0.407 4.934 4.527 -0.000 0.000 0.363 789 F C 0.307 176.269 175.800 0.270 0.000 1.122 789 F CA -0.761 57.313 58.000 0.123 0.000 1.129 789 F CB 1.127 40.140 39.000 0.022 0.000 1.173 789 F HN 0.054 nan 8.300 nan 0.000 0.489 790 V N 2.479 122.630 119.914 0.396 0.000 2.539 790 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 790 V C 0.014 176.402 176.094 0.490 0.000 1.045 790 V CA -0.958 61.531 62.300 0.314 0.000 0.945 790 V CB 1.106 33.009 31.823 0.134 0.000 0.993 790 V HN 0.623 nan 8.190 nan 0.000 0.464 791 H N 4.385 123.568 119.070 0.188 0.000 3.091 791 H HA 0.020 4.576 4.556 -0.000 0.000 0.289 791 H C 1.564 177.013 175.328 0.201 0.000 0.995 791 H CA 0.090 56.156 56.048 0.031 0.000 1.461 791 H CB 0.763 30.126 29.762 -0.664 0.000 1.510 791 H HN 0.770 nan 8.280 nan 0.000 0.546 792 E N 3.454 123.676 120.200 0.036 0.000 2.448 792 E HA -0.220 4.130 4.350 -0.000 0.000 0.203 792 E C 0.497 177.105 176.600 0.013 0.000 1.046 792 E CA 1.064 57.492 56.400 0.045 0.000 0.871 792 E CB 0.019 29.749 29.700 0.051 0.000 0.790 792 E HN 0.421 nan 8.360 nan 0.000 0.545 793 K N 0.262 120.650 120.400 -0.020 0.000 2.438 793 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 793 K C -0.220 176.511 176.600 0.218 0.000 1.033 793 K CA -0.372 55.983 56.287 0.114 0.000 1.089 793 K CB -0.100 32.480 32.500 0.134 0.000 0.857 793 K HN 0.289 nan 8.250 nan 0.000 0.522 794 W N 2.465 123.834 121.300 0.115 0.000 2.343 794 W HA 0.005 4.665 4.660 -0.000 0.000 0.337 794 W C -0.738 175.814 176.519 0.055 0.000 1.320 794 W CA 0.445 57.827 57.345 0.061 0.000 1.290 794 W CB 0.345 29.826 29.460 0.035 0.000 1.206 794 W HN 0.014 nan 8.180 nan 0.000 0.565 795 N N 4.394 122.631 118.700 -0.772 0.000 2.491 795 N HA 0.068 4.808 4.740 -0.000 0.000 0.274 795 N C 0.206 174.934 175.510 -1.302 0.000 1.023 795 N CA -0.222 52.302 53.050 -0.878 0.000 0.902 795 N CB 1.986 40.273 38.487 -0.334 0.000 1.267 795 N HN 0.466 nan 8.380 nan 0.000 0.503 796 S N 2.525 117.448 115.700 -1.294 0.000 2.368 796 S HA -0.105 4.364 4.470 -0.000 0.000 0.225 796 S C 1.424 175.878 174.600 -0.242 0.000 1.030 796 S CA 0.850 58.623 58.200 -0.712 0.000 0.999 796 S CB -0.272 62.803 63.200 -0.209 0.000 0.844 796 S HN 0.647 nan 8.310 nan 0.000 0.459 797 F N 1.959 121.727 119.950 -0.303 0.000 2.113 797 F HA 0.049 4.575 4.527 -0.000 0.000 0.297 797 F C 1.622 177.305 175.800 -0.194 0.000 1.103 797 F CA 1.338 59.223 58.000 -0.191 0.000 1.248 797 F CB -0.251 38.658 39.000 -0.152 0.000 0.999 797 F HN 0.108 nan 8.300 nan 0.000 0.475 798 L N -0.373 120.699 121.223 -0.251 0.000 2.509 798 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 798 L C 0.468 177.178 176.870 -0.267 0.000 1.123 798 L CA 0.085 54.743 54.840 -0.302 0.000 0.856 798 L CB -0.286 41.695 42.059 -0.130 0.000 0.985 798 L HN -0.136 nan 8.230 nan 0.000 0.456 799 V N 0.631 120.390 119.914 -0.257 0.000 5.949 799 V HA -0.262 3.858 4.120 -0.000 0.000 0.287 799 V C 0.133 176.287 176.094 0.100 0.000 0.603 799 V CA 0.721 63.000 62.300 -0.036 0.000 0.608 799 V CB -2.301 29.497 31.823 -0.042 0.000 0.259 799 V HN 0.438 nan 8.190 nan 0.000 0.742 800 R N 1.585 122.103 120.500 0.030 0.000 2.514 800 R HA 0.497 4.837 4.340 -0.000 0.000 0.301 800 R C 0.811 177.223 176.300 0.188 0.000 0.962 800 R CA -0.612 55.549 56.100 0.101 0.000 0.882 800 R CB 1.241 31.563 30.300 0.036 0.000 1.143 800 R HN 0.634 nan 8.270 nan 0.000 0.452 801 N N 1.692 120.481 118.700 0.148 0.000 2.746 801 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 801 N C -0.828 174.649 175.510 -0.054 0.000 1.055 801 N CA 0.561 53.582 53.050 -0.048 0.000 0.699 801 N CB -0.499 37.971 38.487 -0.029 0.000 0.919 801 N HN 0.633 nan 8.380 nan 0.000 0.548 802 D N 1.323 121.704 120.400 -0.032 0.000 2.600 802 D HA 0.281 4.921 4.640 -0.000 0.000 0.226 802 D C 0.196 176.231 176.300 -0.442 0.000 1.119 802 D CA 0.262 54.146 54.000 -0.195 0.000 1.051 802 D CB -0.132 40.591 40.800 -0.130 0.000 1.106 802 D HN 0.460 nan 8.370 nan 0.000 0.491 803 I N 0.574 120.827 120.570 -0.528 0.000 2.969 803 I HA 0.662 4.832 4.170 -0.000 0.000 0.307 803 I C -1.732 174.171 176.117 -0.357 0.000 1.149 803 I CA -0.670 60.312 61.300 -0.530 0.000 1.008 803 I CB 2.045 39.526 38.000 -0.866 0.000 1.232 803 I HN 0.202 nan 8.210 nan 0.000 0.435 804 A N 5.430 128.176 122.820 -0.122 0.000 2.577 804 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 804 A C -2.383 175.347 177.584 0.242 0.000 1.060 804 A CA -0.427 51.685 52.037 0.126 0.000 0.697 804 A CB 1.639 20.616 19.000 -0.039 0.000 1.281 804 A HN 0.595 nan 8.150 nan 0.000 0.402 805 L N 2.492 123.944 121.223 0.383 0.000 2.325 805 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 805 L C -1.100 175.945 176.870 0.292 0.000 1.004 805 L CA -0.283 54.735 54.840 0.297 0.000 0.823 805 L CB 1.057 43.248 42.059 0.221 0.000 1.236 805 L HN 0.579 nan 8.230 nan 0.000 0.415 806 I N 5.505 126.192 120.570 0.194 0.000 2.282 806 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 806 I C 0.224 176.393 176.117 0.087 0.000 1.090 806 I CA -0.418 60.951 61.300 0.115 0.000 1.231 806 I CB 0.529 38.550 38.000 0.035 0.000 1.434 806 I HN 0.592 nan 8.210 nan 0.000 0.487 807 K N 7.909 128.363 120.400 0.090 0.000 2.315 807 K HA 0.309 4.629 4.320 -0.000 0.000 0.291 807 K C 0.073 176.594 176.600 -0.131 0.000 1.074 807 K CA -0.421 55.779 56.287 -0.145 0.000 0.936 807 K CB 0.504 33.051 32.500 0.078 0.000 1.049 807 K HN 0.560 nan 8.250 nan 0.000 0.471 808 L N 2.537 123.654 121.223 -0.177 0.000 2.367 808 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 808 L C 1.298 178.126 176.870 -0.070 0.000 1.197 808 L CA 0.388 55.178 54.840 -0.083 0.000 0.836 808 L CB 0.064 42.087 42.059 -0.060 0.000 1.242 808 L HN 0.790 nan 8.230 nan 0.000 0.553 809 A N -1.201 121.597 122.820 -0.037 0.000 2.312 809 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 809 A C 0.451 178.026 177.584 -0.015 0.000 1.256 809 A CA -0.041 51.982 52.037 -0.023 0.000 0.966 809 A CB 0.330 19.325 19.000 -0.008 0.000 1.053 809 A HN 0.730 nan 8.150 nan 0.000 0.510 810 E N -1.002 119.189 120.200 -0.015 0.000 2.336 810 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 810 E C 0.831 177.429 176.600 -0.004 0.000 0.906 810 E CA 0.203 56.599 56.400 -0.006 0.000 0.781 810 E CB 1.729 31.427 29.700 -0.003 0.000 1.261 810 E HN 0.068 nan 8.360 nan 0.000 0.436 811 T N 1.139 115.695 114.554 0.004 0.000 2.760 811 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 811 T C 0.588 175.297 174.700 0.015 0.000 1.047 811 T CA 1.390 63.497 62.100 0.012 0.000 1.139 811 T CB -0.499 68.377 68.868 0.013 0.000 0.855 811 T HN 0.416 nan 8.240 nan 0.000 0.471 812 V N 2.488 122.407 119.914 0.009 0.000 4.438 812 V HA -0.153 3.967 4.120 -0.000 0.000 0.425 812 V C 1.183 177.286 176.094 0.014 0.000 0.682 812 V CA 0.679 62.985 62.300 0.009 0.000 1.725 812 V CB -1.403 30.431 31.823 0.018 0.000 2.088 812 V HN 0.617 nan 8.190 nan 0.000 0.484 813 E N 2.535 122.739 120.200 0.006 0.000 2.444 813 E HA -0.263 4.087 4.350 -0.000 0.000 0.222 813 E C 1.509 178.119 176.600 0.016 0.000 1.110 813 E CA 1.348 57.753 56.400 0.008 0.000 0.873 813 E CB -0.047 29.653 29.700 -0.001 0.000 0.749 813 E HN 0.851 nan 8.360 nan 0.000 0.478 814 L N -0.082 121.154 121.223 0.022 0.000 3.895 814 L HA -0.239 4.101 4.340 -0.000 0.000 0.511 814 L C 0.578 177.467 176.870 0.031 0.000 1.222 814 L CA 1.169 56.030 54.840 0.036 0.000 0.739 814 L CB -1.629 40.458 42.059 0.046 0.000 1.425 814 L HN 0.148 nan 8.230 nan 0.000 0.817 815 G N 1.366 110.178 108.800 0.020 0.000 2.695 815 G HA2 0.195 4.154 3.960 -0.000 0.000 0.213 815 G HA3 0.195 4.154 3.960 -0.000 0.000 0.213 815 G C 0.504 175.421 174.900 0.028 0.000 1.406 815 G CA 0.326 45.438 45.100 0.020 0.000 1.049 815 G HN 0.494 nan 8.290 nan 0.000 0.573 816 D N -1.340 119.080 120.400 0.033 0.000 2.378 816 D HA 0.048 4.688 4.640 -0.000 0.000 0.227 816 D C 1.798 178.157 176.300 0.099 0.000 1.012 816 D CA 1.484 55.515 54.000 0.051 0.000 0.905 816 D CB 0.205 41.038 40.800 0.055 0.000 0.895 816 D HN 0.327 nan 8.370 nan 0.000 0.532 817 T N -3.177 111.397 114.554 0.034 0.000 3.186 817 T HA 0.268 4.618 4.350 -0.000 0.000 0.292 817 T C 0.492 175.120 174.700 -0.121 0.000 0.915 817 T CA -0.420 61.646 62.100 -0.057 0.000 0.902 817 T CB 0.134 68.851 68.868 -0.252 0.000 1.192 817 T HN -0.051 nan 8.240 nan 0.000 0.563 818 I N 2.007 122.554 120.570 -0.039 0.000 2.354 818 I HA 0.612 4.782 4.170 -0.000 0.000 0.286 818 I C -0.735 175.425 176.117 0.071 0.000 1.007 818 I CA -0.578 60.721 61.300 -0.002 0.000 1.167 818 I CB 1.717 39.716 38.000 -0.002 0.000 1.320 818 I HN 0.064 nan 8.210 nan 0.000 0.458 819 Q N 4.033 123.920 119.800 0.144 0.000 2.416 819 Q HA 0.524 4.864 4.340 -0.000 0.000 0.281 819 Q C -1.471 174.769 176.000 0.400 0.000 1.067 819 Q CA -0.546 55.414 55.803 0.261 0.000 0.809 819 Q CB 3.064 32.001 28.738 0.331 0.000 1.418 819 Q HN 0.389 nan 8.270 nan 0.000 0.411 820 V N 2.627 122.728 119.914 0.311 0.000 2.406 820 V HA 0.672 4.792 4.120 -0.000 0.000 0.272 820 V C 0.149 176.298 176.094 0.091 0.000 1.043 820 V CA -0.205 62.231 62.300 0.227 0.000 0.915 820 V CB 0.840 32.737 31.823 0.124 0.000 0.988 820 V HN 0.921 nan 8.190 nan 0.000 0.466 821 A N 4.954 127.698 122.820 -0.126 0.000 2.346 821 A HA 0.382 4.701 4.320 -0.000 0.000 0.255 821 A C 0.181 177.576 177.584 -0.315 0.000 1.113 821 A CA -0.174 51.431 52.037 -0.719 0.000 0.798 821 A CB 0.204 18.552 19.000 -1.088 0.000 1.073 821 A HN 0.829 nan 8.150 nan 0.000 0.502 822 c N -0.119 118.301 118.600 -0.300 0.000 2.355 822 c HA 0.553 5.123 4.570 -0.000 0.000 0.332 822 c C 0.308 174.333 174.090 -0.108 0.000 1.255 822 c CA -0.456 55.789 56.329 -0.140 0.000 1.792 822 c CB -0.200 42.254 42.510 -0.095 0.000 2.300 822 c HN 0.686 nan 8.230 nan 0.000 0.515 823 L N 4.147 125.329 121.223 -0.067 0.000 2.349 823 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 823 L C -1.820 175.024 176.870 -0.043 0.000 1.115 823 L CA -1.104 53.710 54.840 -0.044 0.000 0.820 823 L CB 0.685 42.729 42.059 -0.025 0.000 1.135 823 L HN 0.426 nan 8.230 nan 0.000 0.445 824 P HA 0.083 nan 4.420 nan 0.000 0.274 824 P C -0.896 176.378 177.300 -0.044 0.000 1.264 824 P CA -0.372 62.698 63.100 -0.051 0.000 0.795 824 P CB 0.500 32.167 31.700 -0.055 0.000 1.064 825 S N -0.172 115.496 115.700 -0.052 0.000 2.537 825 S HA 0.098 4.568 4.470 -0.000 0.000 0.275 825 S C -0.015 174.558 174.600 -0.046 0.000 1.272 825 S CA -0.571 57.601 58.200 -0.046 0.000 1.050 825 S CB 0.138 63.308 63.200 -0.050 0.000 0.961 825 S HN 0.396 nan 8.310 nan 0.000 0.496 826 E N 1.254 121.431 120.200 -0.038 0.000 2.463 826 E HA 0.205 4.555 4.350 -0.000 0.000 0.248 826 E C 1.091 177.658 176.600 -0.055 0.000 1.106 826 E CA 0.633 57.008 56.400 -0.041 0.000 0.946 826 E CB -0.491 29.190 29.700 -0.032 0.000 0.971 826 E HN 0.968 nan 8.360 nan 0.000 0.478 827 G N 3.176 111.935 108.800 -0.069 0.000 2.278 827 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.210 827 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.210 827 G C 0.122 174.972 174.900 -0.082 0.000 1.000 827 G CA -0.068 44.984 45.100 -0.079 0.000 0.635 827 G HN 0.584 nan 8.290 nan 0.000 0.495 828 S N 0.686 116.338 115.700 -0.079 0.000 3.074 828 S HA 0.198 4.668 4.470 -0.000 0.000 0.359 828 S C 0.501 175.042 174.600 -0.098 0.000 1.207 828 S CA 0.457 58.603 58.200 -0.090 0.000 1.061 828 S CB 0.976 64.116 63.200 -0.099 0.000 0.769 828 S HN 0.482 nan 8.310 nan 0.000 0.512 829 L N 4.463 125.629 121.223 -0.096 0.000 3.154 829 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 829 L C 0.192 177.006 176.870 -0.093 0.000 1.300 829 L CA -0.009 54.776 54.840 -0.092 0.000 1.028 829 L CB -0.426 41.583 42.059 -0.083 0.000 1.412 829 L HN 0.667 nan 8.230 nan 0.000 0.564 830 L N 2.342 123.484 121.223 -0.134 0.000 4.472 830 L HA -0.171 4.169 4.340 -0.000 0.000 0.559 830 L C -1.436 175.383 176.870 -0.085 0.000 1.145 830 L CA -0.196 54.543 54.840 -0.167 0.000 0.519 830 L CB -0.286 41.596 42.059 -0.296 0.000 0.551 830 L HN 0.280 nan 8.230 nan 0.000 1.100 831 P HA 0.022 nan 4.420 nan 0.000 0.268 831 P C -0.621 176.710 177.300 0.051 0.000 1.204 831 P CA -0.423 62.693 63.100 0.027 0.000 0.768 831 P CB 0.940 32.687 31.700 0.079 0.000 0.842 832 Q N 2.664 122.476 119.800 0.019 0.000 2.414 832 Q HA -0.096 4.243 4.340 -0.000 0.000 0.288 832 Q C 0.452 176.472 176.000 0.033 0.000 1.086 832 Q CA 1.148 56.956 55.803 0.009 0.000 0.943 832 Q CB -0.179 28.546 28.738 -0.021 0.000 1.282 832 Q HN 0.524 nan 8.270 nan 0.000 0.438 833 D N 0.262 120.678 120.400 0.027 0.000 2.837 833 D HA -0.280 4.359 4.640 -0.000 0.000 0.195 833 D C -0.853 175.459 176.300 0.020 0.000 1.033 833 D CA 1.145 55.156 54.000 0.019 0.000 1.021 833 D CB -1.258 39.545 40.800 0.004 0.000 1.101 833 D HN 0.720 nan 8.370 nan 0.000 0.431 834 Y N 3.053 123.316 120.300 -0.062 0.000 2.805 834 Y HA 0.131 4.680 4.550 -0.000 0.000 0.331 834 Y C -1.765 174.069 175.900 -0.110 0.000 1.241 834 Y CA -0.633 57.421 58.100 -0.076 0.000 1.546 834 Y CB 0.601 39.015 38.460 -0.078 0.000 1.248 834 Y HN -0.077 nan 8.280 nan 0.000 0.559 835 P HA 0.112 nan 4.420 nan 0.000 0.276 835 P C -0.954 176.200 177.300 -0.244 0.000 1.264 835 P CA 0.043 62.935 63.100 -0.348 0.000 0.769 835 P CB 0.429 31.899 31.700 -0.383 0.000 0.840 836 c N 4.224 122.640 118.600 -0.307 0.000 2.971 836 c HA 0.645 5.214 4.570 -0.000 0.000 0.310 836 c C -0.538 173.221 174.090 -0.552 0.000 1.285 836 c CA -0.339 55.855 56.329 -0.225 0.000 1.593 836 c CB 1.367 43.849 42.510 -0.046 0.000 2.076 836 c HN 0.453 nan 8.230 nan 0.000 0.472 837 F N 1.112 121.172 119.950 0.184 0.000 2.477 837 F HA 0.474 5.001 4.527 -0.000 0.000 0.335 837 F C 0.291 175.988 175.800 -0.171 0.000 1.130 837 F CA -0.862 57.150 58.000 0.020 0.000 0.948 837 F CB 1.308 40.341 39.000 0.055 0.000 1.154 837 F HN 0.374 nan 8.300 nan 0.000 0.439 838 V N 0.996 120.954 119.914 0.073 0.000 2.299 838 V HA 0.424 4.544 4.120 -0.000 0.000 0.255 838 V C 0.400 176.428 176.094 -0.110 0.000 1.100 838 V CA -0.579 61.742 62.300 0.035 0.000 0.938 838 V CB -0.703 31.232 31.823 0.186 0.000 1.139 838 V HN 0.830 nan 8.190 nan 0.000 0.490 839 T N 1.836 116.193 114.554 -0.328 0.000 2.689 839 T HA 0.781 5.131 4.350 -0.000 0.000 0.308 839 T C 0.589 175.150 174.700 -0.233 0.000 1.021 839 T CA 0.202 62.042 62.100 -0.432 0.000 0.973 839 T CB 1.254 69.642 68.868 -0.800 0.000 1.113 839 T HN 2.184 nan 8.240 nan 0.000 0.522 840 G N -1.533 107.089 108.800 -0.296 0.000 2.326 840 G HA2 0.128 4.088 3.960 -0.000 0.000 0.413 840 G HA3 0.128 4.088 3.960 -0.000 0.000 0.413 840 G C -0.756 174.050 174.900 -0.156 0.000 1.444 840 G CA -0.784 44.242 45.100 -0.124 0.000 1.002 840 G HN 0.733 nan 8.290 nan 0.000 0.649 841 W N 1.617 122.930 121.300 0.023 0.000 3.269 841 W HA 0.369 5.029 4.660 -0.000 0.000 0.413 841 W C 1.544 178.098 176.519 0.058 0.000 1.057 841 W CA 0.731 58.059 57.345 -0.027 0.000 1.953 841 W CB 0.030 29.347 29.460 -0.239 0.000 1.053 841 W HN 1.820 nan 8.180 nan 0.000 0.753 842 G N 2.156 111.098 108.800 0.236 0.000 4.754 842 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.222 842 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.222 842 G C 0.795 175.863 174.900 0.281 0.000 1.377 842 G CA 0.470 45.704 45.100 0.223 0.000 0.942 842 G HN 0.191 nan 8.290 nan 0.000 0.671 843 R N 1.530 122.243 120.500 0.355 0.000 4.681 843 R HA 0.178 4.518 4.340 -0.000 0.000 0.131 843 R C 0.031 176.491 176.300 0.267 0.000 0.234 843 R CA 1.511 57.816 56.100 0.341 0.000 0.874 843 R CB -1.275 29.285 30.300 0.435 0.000 1.029 843 R HN 1.075 nan 8.270 nan 0.000 0.297 847 T N 1.859 116.535 114.554 0.204 0.000 12.091 847 T HA -0.417 3.933 4.350 -0.000 0.000 0.419 847 T C 0.414 175.003 174.700 -0.185 0.000 1.442 847 T CA 2.682 64.795 62.100 0.021 0.000 2.394 847 T CB -1.851 67.047 68.868 0.049 0.000 2.865 847 T HN 0.675 nan 8.240 nan 0.000 0.872 848 N N 2.311 120.846 118.700 -0.275 0.000 2.670 848 N HA 0.442 5.182 4.740 -0.000 0.000 0.296 848 N C -0.054 175.224 175.510 -0.388 0.000 1.216 848 N CA 0.516 53.407 53.050 -0.265 0.000 1.123 848 N CB 0.221 38.609 38.487 -0.165 0.000 1.459 848 N HN 0.789 nan 8.380 nan 0.000 0.509 849 G N 0.976 109.596 108.800 -0.300 0.000 2.633 849 G HA2 0.175 4.134 3.960 -0.000 0.000 0.299 849 G HA3 0.175 4.134 3.960 -0.000 0.000 0.299 849 G C -2.930 171.933 174.900 -0.061 0.000 1.501 849 G CA -1.005 43.973 45.100 -0.204 0.000 0.887 849 G HN -0.047 nan 8.290 nan 0.000 0.561 850 P HA -0.005 nan 4.420 nan 0.000 0.169 850 P C 1.727 179.066 177.300 0.065 0.000 0.959 850 P CA 0.308 63.426 63.100 0.030 0.000 1.293 850 P CB -0.506 31.215 31.700 0.035 0.000 1.566 851 I N 1.491 122.101 120.570 0.067 0.000 4.870 851 I HA -0.464 3.706 4.170 -0.000 0.000 0.044 851 I C 0.934 177.144 176.117 0.155 0.000 0.635 851 I CA 2.192 63.557 61.300 0.109 0.000 0.323 851 I CB -1.049 37.001 38.000 0.085 0.000 0.377 851 I HN 0.440 nan 8.210 nan 0.000 0.156 852 A N -1.184 121.722 122.820 0.143 0.000 1.930 852 A HA 0.415 4.735 4.320 -0.000 0.000 0.232 852 A C 0.632 178.355 177.584 0.231 0.000 2.856 852 A CA 0.721 52.859 52.037 0.168 0.000 2.120 852 A CB -1.505 17.608 19.000 0.188 0.000 0.231 852 A HN 1.159 nan 8.150 nan 0.000 0.941 853 A N 0.031 122.949 122.820 0.163 0.000 2.076 853 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 853 A C 0.844 178.584 177.584 0.261 0.000 1.160 853 A CA 1.774 53.911 52.037 0.168 0.000 0.653 853 A CB -0.110 18.941 19.000 0.084 0.000 0.801 853 A HN 0.722 nan 8.150 nan 0.000 0.455 854 E N -0.008 120.301 120.200 0.182 0.000 2.146 854 E HA 0.349 4.699 4.350 -0.000 0.000 0.282 854 E C -0.867 175.726 176.600 -0.011 0.000 0.989 854 E CA -0.838 55.621 56.400 0.099 0.000 0.799 854 E CB 0.899 30.619 29.700 0.032 0.000 1.088 854 E HN 0.313 nan 8.360 nan 0.000 0.397 855 L N 4.638 125.746 121.223 -0.193 0.000 2.628 855 L HA -0.087 4.253 4.340 -0.000 0.000 0.274 855 L C -0.194 176.446 176.870 -0.384 0.000 1.209 855 L CA 0.876 55.282 54.840 -0.725 0.000 0.930 855 L CB 0.177 41.798 42.059 -0.729 0.000 1.183 855 L HN 0.484 nan 8.230 nan 0.000 0.492 856 Q N 3.793 123.377 119.800 -0.360 0.000 2.166 856 Q HA 0.606 4.946 4.340 -0.000 0.000 0.226 856 Q C -0.879 175.023 176.000 -0.163 0.000 0.989 856 Q CA -0.495 55.208 55.803 -0.167 0.000 0.966 856 Q CB 1.557 30.247 28.738 -0.079 0.000 1.173 856 Q HN 0.794 nan 8.270 nan 0.000 0.509 857 Q N -2.130 117.635 119.800 -0.059 0.000 2.616 857 Q HA 0.685 5.025 4.340 -0.000 0.000 0.254 857 Q C -1.283 174.761 176.000 0.075 0.000 0.975 857 Q CA -0.722 55.066 55.803 -0.026 0.000 0.976 857 Q CB 0.851 29.659 28.738 0.117 0.000 1.594 857 Q HN 0.707 nan 8.270 nan 0.000 0.425 858 G N 1.221 110.105 108.800 0.140 0.000 2.698 858 G HA2 0.608 4.568 3.960 -0.000 0.000 0.293 858 G HA3 0.608 4.568 3.960 -0.000 0.000 0.293 858 G C -1.599 173.518 174.900 0.362 0.000 1.437 858 G CA -0.737 44.495 45.100 0.221 0.000 0.852 858 G HN 0.916 nan 8.290 nan 0.000 0.499 859 L N -1.034 120.425 121.223 0.393 0.000 2.375 859 L HA 0.938 5.278 4.340 -0.000 0.000 0.271 859 L C -0.285 176.630 176.870 0.075 0.000 1.107 859 L CA -0.994 53.984 54.840 0.230 0.000 0.806 859 L CB 1.532 43.685 42.059 0.155 0.000 1.146 859 L HN 0.374 nan 8.230 nan 0.000 0.447 860 Q N 2.726 122.503 119.800 -0.038 0.000 2.305 860 Q HA 0.624 4.963 4.340 -0.000 0.000 0.271 860 Q C -2.756 173.204 176.000 -0.067 0.000 1.046 860 Q CA -1.546 54.254 55.803 -0.006 0.000 0.798 860 Q CB 2.980 31.730 28.738 0.019 0.000 1.286 860 Q HN 0.616 nan 8.270 nan 0.000 0.435 861 P HA 0.177 nan 4.420 nan 0.000 0.300 861 P C -0.556 176.746 177.300 0.003 0.000 1.356 861 P CA -0.470 62.623 63.100 -0.013 0.000 0.823 861 P CB 1.112 32.821 31.700 0.014 0.000 0.934 862 V N 4.606 124.518 119.914 -0.004 0.000 2.726 862 V HA -0.102 4.018 4.120 -0.000 0.000 0.304 862 V C 0.894 176.988 176.094 -0.001 0.000 1.115 862 V CA 0.809 63.096 62.300 -0.021 0.000 1.264 862 V CB 0.137 31.960 31.823 0.000 0.000 0.867 862 V HN 0.303 nan 8.190 nan 0.000 0.498 863 V N 5.156 125.068 119.914 -0.003 0.000 2.417 863 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 863 V C -0.005 176.057 176.094 -0.053 0.000 1.024 863 V CA -0.983 61.300 62.300 -0.029 0.000 0.861 863 V CB 1.873 33.704 31.823 0.014 0.000 0.985 863 V HN 1.111 nan 8.190 nan 0.000 0.436 864 D N 2.446 122.794 120.400 -0.086 0.000 2.382 864 D HA 0.008 4.648 4.640 -0.000 0.000 0.240 864 D C 0.954 177.225 176.300 -0.048 0.000 1.146 864 D CA -0.241 53.731 54.000 -0.047 0.000 0.897 864 D CB 0.710 41.485 40.800 -0.041 0.000 1.197 864 D HN 0.553 nan 8.370 nan 0.000 0.432 865 Y N 2.234 122.489 120.300 -0.076 0.000 2.114 865 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 865 Y C 2.450 178.305 175.900 -0.075 0.000 1.165 865 Y CA 2.369 60.436 58.100 -0.055 0.000 1.148 865 Y CB -0.645 37.791 38.460 -0.040 0.000 0.972 865 Y HN 0.555 nan 8.280 nan 0.000 0.504 866 A N -0.487 122.345 122.820 0.019 0.000 1.948 866 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 866 A C 2.191 179.622 177.584 -0.254 0.000 1.177 866 A CA 2.561 54.551 52.037 -0.078 0.000 0.636 866 A CB -1.364 17.635 19.000 -0.002 0.000 0.815 866 A HN 0.587 nan 8.150 nan 0.000 0.449 867 T N -1.565 112.796 114.554 -0.322 0.000 2.770 867 T HA -0.138 4.212 4.350 -0.000 0.000 0.258 867 T C 1.943 176.204 174.700 -0.731 0.000 1.039 867 T CA 1.148 62.900 62.100 -0.581 0.000 1.143 867 T CB -0.822 67.651 68.868 -0.659 0.000 0.866 867 T HN 0.564 nan 8.240 nan 0.000 0.428 868 c N 2.019 120.342 118.600 -0.461 0.000 2.393 868 c HA -0.057 4.513 4.570 -0.000 0.000 0.276 868 c C 1.977 176.048 174.090 -0.032 0.000 1.215 868 c CA 0.818 57.073 56.329 -0.123 0.000 1.743 868 c CB -1.238 41.282 42.510 0.017 0.000 2.044 868 c HN 0.439 nan 8.230 nan 0.000 0.464 869 S N 1.791 117.317 115.700 -0.290 0.000 3.772 869 S HA -0.050 4.419 4.470 -0.000 0.000 0.191 869 S C 0.572 175.126 174.600 -0.076 0.000 1.060 869 S CA 0.200 58.248 58.200 -0.253 0.000 1.051 869 S CB -0.718 62.103 63.200 -0.631 0.000 1.578 869 S HN 0.565 nan 8.310 nan 0.000 0.481 870 D N 0.151 120.610 120.400 0.098 0.000 6.856 870 D HA -0.228 4.412 4.640 -0.000 0.000 0.175 870 D C 0.544 176.774 176.300 -0.115 0.000 2.045 870 D CA 1.373 55.371 54.000 -0.003 0.000 0.868 870 D CB -0.031 40.760 40.800 -0.015 0.000 0.688 870 D HN 0.650 nan 8.370 nan 0.000 0.683 871 W N -0.927 120.295 121.300 -0.130 0.000 3.994 871 W HA 0.264 4.924 4.660 0.000 0.000 0.618 871 W C 1.442 177.860 176.519 -0.168 0.000 3.057 871 W CA -0.220 57.009 57.345 -0.194 0.000 1.142 871 W CB -1.001 28.402 29.460 -0.094 0.000 2.489 871 W HN -0.117 nan 8.180 nan 0.000 0.477 872 W N 1.477 122.924 121.300 0.245 0.000 3.067 872 W HA 0.373 5.033 4.660 -0.000 0.000 0.417 872 W C 1.371 177.951 176.519 0.102 0.000 1.029 872 W CA 0.224 57.658 57.345 0.149 0.000 1.992 872 W CB -0.205 29.362 29.460 0.178 0.000 1.122 872 W HN 0.378 nan 8.180 nan 0.000 0.681 873 G N 1.504 110.474 108.800 0.283 0.000 2.648 873 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.357 873 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.357 873 G C 1.151 176.130 174.900 0.131 0.000 1.342 873 G CA 1.925 47.123 45.100 0.164 0.000 0.978 873 G HN 0.220 nan 8.290 nan 0.000 0.532 874 T N -0.692 113.925 114.554 0.105 0.000 2.867 874 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 874 T C 2.392 177.149 174.700 0.095 0.000 1.057 874 T CA 2.259 64.410 62.100 0.085 0.000 1.136 874 T CB -0.841 68.064 68.868 0.063 0.000 0.874 874 T HN 0.677 nan 8.240 nan 0.000 0.466 875 T N 2.114 116.732 114.554 0.107 0.000 2.635 875 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 875 T C 1.170 175.943 174.700 0.123 0.000 1.058 875 T CA 1.078 63.225 62.100 0.079 0.000 1.162 875 T CB -0.783 68.160 68.868 0.125 0.000 0.859 875 T HN 0.247 nan 8.240 nan 0.000 0.449 876 V N 1.614 121.623 119.914 0.159 0.000 3.185 876 V HA 0.270 4.390 4.120 -0.000 0.000 0.305 876 V C 0.352 176.563 176.094 0.196 0.000 1.090 876 V CA 0.086 62.476 62.300 0.150 0.000 1.107 876 V CB 0.957 32.835 31.823 0.091 0.000 1.061 876 V HN 0.278 nan 8.190 nan 0.000 0.480 877 K N 1.361 121.916 120.400 0.258 0.000 2.536 877 K HA 0.349 4.669 4.320 -0.000 0.000 0.269 877 K C 0.539 177.312 176.600 0.287 0.000 0.965 877 K CA -0.705 55.756 56.287 0.291 0.000 0.860 877 K CB 1.754 34.340 32.500 0.143 0.000 1.423 877 K HN 0.591 nan 8.250 nan 0.000 0.438 878 E N 0.272 120.468 120.200 -0.007 0.000 2.393 878 E HA -0.137 4.213 4.350 -0.000 0.000 0.201 878 E C 0.483 177.003 176.600 -0.133 0.000 1.025 878 E CA 1.523 57.697 56.400 -0.375 0.000 0.856 878 E CB -0.055 29.281 29.700 -0.608 0.000 0.771 878 E HN 0.550 nan 8.360 nan 0.000 0.526 879 T N -1.201 113.332 114.554 -0.036 0.000 3.129 879 T HA 0.166 4.516 4.350 -0.000 0.000 0.251 879 T C 0.607 175.350 174.700 0.072 0.000 1.117 879 T CA 0.131 62.213 62.100 -0.029 0.000 1.034 879 T CB 0.087 68.945 68.868 -0.017 0.000 0.968 879 T HN -0.055 nan 8.240 nan 0.000 0.526 880 M N 1.240 120.895 119.600 0.092 0.000 2.578 880 M HA 0.554 5.034 4.480 -0.000 0.000 0.321 880 M C -1.054 175.295 176.300 0.082 0.000 1.182 880 M CA -0.919 54.437 55.300 0.092 0.000 0.965 880 M CB 2.721 35.364 32.600 0.071 0.000 1.694 880 M HN -0.164 nan 8.290 nan 0.000 0.461 881 V N 1.035 120.989 119.914 0.067 0.000 2.513 881 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 881 V C -0.520 175.613 176.094 0.066 0.000 1.035 881 V CA -0.780 61.535 62.300 0.025 0.000 0.889 881 V CB 1.629 33.411 31.823 -0.069 0.000 0.988 881 V HN 0.964 nan 8.190 nan 0.000 0.440 882 c N 2.991 121.624 118.600 0.055 0.000 2.407 882 c HA 1.052 5.621 4.570 -0.000 0.000 0.366 882 c C 0.582 174.717 174.090 0.074 0.000 1.213 882 c CA 0.044 56.455 56.329 0.137 0.000 2.011 882 c CB 1.283 43.894 42.510 0.168 0.000 2.306 882 c HN 1.175 nan 8.230 nan 0.000 0.527 883 A N -0.185 122.752 122.820 0.193 0.000 2.456 883 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 883 A C -0.540 177.187 177.584 0.238 0.000 1.057 883 A CA 0.250 52.351 52.037 0.108 0.000 0.623 883 A CB 0.154 19.058 19.000 -0.161 0.000 1.338 883 A HN 2.701 nan 8.150 nan 0.000 0.464 884 G N -1.492 107.412 108.800 0.174 0.000 3.225 884 G HA2 0.572 4.532 3.960 -0.000 0.000 0.686 884 G HA3 0.572 4.532 3.960 -0.000 0.000 0.686 884 G C 0.077 175.077 174.900 0.167 0.000 1.105 884 G CA 0.085 45.294 45.100 0.181 0.000 0.831 884 G HN 2.489 nan 8.290 nan 0.000 0.578 885 G N 1.212 110.090 108.800 0.130 0.000 2.782 885 G HA2 0.643 4.603 3.960 -0.000 0.000 0.289 885 G HA3 0.643 4.603 3.960 -0.000 0.000 0.289 885 G C 0.363 175.327 174.900 0.107 0.000 1.463 885 G CA 0.483 45.660 45.100 0.128 0.000 1.019 885 G HN 1.035 nan 8.290 nan 0.000 0.536 886 D N 1.326 121.794 120.400 0.113 0.000 3.009 886 D HA -0.271 4.369 4.640 -0.000 0.000 0.223 886 D C 1.771 178.113 176.300 0.070 0.000 1.192 886 D CA 2.220 56.276 54.000 0.092 0.000 0.834 886 D CB -0.793 40.055 40.800 0.080 0.000 1.088 886 D HN 1.407 nan 8.370 nan 0.000 0.403 887 G N 1.125 109.969 108.800 0.073 0.000 2.568 887 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.334 887 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.334 887 G C 1.151 176.082 174.900 0.053 0.000 1.348 887 G CA 0.357 45.495 45.100 0.064 0.000 0.949 887 G HN 0.379 nan 8.290 nan 0.000 0.532 888 I N -0.093 120.508 120.570 0.052 0.000 2.838 888 I HA -0.368 3.802 4.170 -0.000 0.000 0.246 888 I C 2.327 178.489 176.117 0.076 0.000 0.818 888 I CA 2.901 64.239 61.300 0.063 0.000 1.336 888 I CB -2.103 35.934 38.000 0.060 0.000 1.019 888 I HN 1.477 nan 8.210 nan 0.000 0.422 889 S N -0.892 114.846 115.700 0.063 0.000 4.159 889 S HA -0.338 4.132 4.470 -0.000 0.000 0.539 889 S C 0.751 175.371 174.600 0.033 0.000 1.863 889 S CA 2.668 60.897 58.200 0.048 0.000 4.247 889 S CB -1.477 61.752 63.200 0.048 0.000 0.246 889 S HN 2.266 nan 8.310 nan 0.000 0.455 890 A N -0.780 122.066 122.820 0.043 0.000 1.677 890 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 890 A C 0.209 177.675 177.584 -0.198 0.000 1.295 890 A CA 0.441 52.506 52.037 0.047 0.000 0.647 890 A CB -2.000 17.076 19.000 0.126 0.000 1.201 890 A HN 1.739 nan 8.150 nan 0.000 0.214 891 c N 4.410 122.562 118.600 -0.748 0.000 2.665 891 c HA 0.169 4.739 4.570 -0.000 0.000 0.397 891 c C 1.997 175.940 174.090 -0.245 0.000 1.395 891 c CA 0.337 56.310 56.329 -0.593 0.000 1.462 891 c CB -1.442 40.511 42.510 -0.928 0.000 2.323 891 c HN 0.930 nan 8.230 nan 0.000 0.617 892 N N 3.445 122.088 118.700 -0.094 0.000 2.395 892 N HA 0.015 4.754 4.740 -0.000 0.000 0.175 892 N C 0.736 176.243 175.510 -0.006 0.000 1.029 892 N CA 0.473 53.511 53.050 -0.020 0.000 0.897 892 N CB 0.014 38.492 38.487 -0.015 0.000 0.991 892 N HN 0.634 nan 8.380 nan 0.000 0.441 893 G N 0.086 108.880 108.800 -0.009 0.000 2.389 893 G HA2 0.424 4.384 3.960 -0.000 0.000 0.317 893 G HA3 0.424 4.384 3.960 -0.000 0.000 0.317 893 G C -1.154 173.782 174.900 0.060 0.000 1.137 893 G CA -0.406 44.706 45.100 0.020 0.000 0.870 893 G HN 0.112 nan 8.290 nan 0.000 0.496 894 D N -0.219 120.260 120.400 0.131 0.000 2.432 894 D HA 0.441 5.081 4.640 -0.000 0.000 0.258 894 D C 0.465 176.821 176.300 0.094 0.000 1.146 894 D CA -0.235 53.863 54.000 0.163 0.000 1.015 894 D CB 0.884 41.849 40.800 0.275 0.000 1.107 894 D HN 0.289 nan 8.370 nan 0.000 0.529 895 S N -0.193 115.571 115.700 0.108 0.000 2.558 895 S HA 0.366 4.836 4.470 -0.000 0.000 0.288 895 S C 1.396 176.058 174.600 0.103 0.000 1.318 895 S CA 0.339 58.635 58.200 0.161 0.000 1.056 895 S CB 0.490 63.856 63.200 0.276 0.000 0.853 895 S HN 0.819 nan 8.310 nan 0.000 0.505 896 G N 2.080 110.888 108.800 0.012 0.000 2.187 896 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.261 896 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.261 896 G C 0.427 175.341 174.900 0.023 0.000 1.000 896 G CA 0.019 45.088 45.100 -0.052 0.000 0.718 896 G HN 1.113 nan 8.290 nan 0.000 0.519 897 G N -0.059 108.769 108.800 0.046 0.000 2.634 897 G HA2 0.622 4.582 3.960 -0.000 0.000 0.255 897 G HA3 0.622 4.582 3.960 -0.000 0.000 0.255 897 G C -1.905 173.058 174.900 0.104 0.000 1.205 897 G CA -0.421 44.731 45.100 0.086 0.000 0.884 897 G HN 0.326 nan 8.290 nan 0.000 0.549 898 P HA 0.268 nan 4.420 nan 0.000 0.292 898 P C -1.027 176.349 177.300 0.127 0.000 1.283 898 P CA -0.699 62.476 63.100 0.125 0.000 0.835 898 P CB 2.098 33.885 31.700 0.145 0.000 1.017 899 L N 4.209 125.507 121.223 0.124 0.000 2.272 899 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 899 L C -0.101 176.784 176.870 0.026 0.000 1.045 899 L CA -0.338 54.508 54.840 0.010 0.000 0.842 899 L CB -0.718 41.189 42.059 -0.254 0.000 1.224 899 L HN 0.252 nan 8.230 nan 0.000 0.430 900 N N 4.608 123.354 118.700 0.077 0.000 2.499 900 N HA 0.485 5.225 4.740 -0.000 0.000 0.281 900 N C -1.094 174.711 175.510 0.493 0.000 1.098 900 N CA -0.298 52.915 53.050 0.271 0.000 0.979 900 N CB 1.226 39.824 38.487 0.185 0.000 1.121 900 N HN 0.519 nan 8.380 nan 0.000 0.466 901 c N 0.539 119.506 118.600 0.611 0.000 3.082 901 c HA 0.308 4.878 4.570 -0.000 0.000 0.324 901 c C -0.131 174.143 174.090 0.306 0.000 1.210 901 c CA -1.005 55.619 56.329 0.493 0.000 1.366 901 c CB 1.721 44.316 42.510 0.143 0.000 1.756 901 c HN 0.621 nan 8.230 nan 0.000 0.485 902 Q N 0.797 120.553 119.800 -0.074 0.000 2.260 902 Q HA 0.622 4.962 4.340 -0.000 0.000 0.242 902 Q C -0.208 175.723 176.000 -0.115 0.000 0.932 902 Q CA -0.171 55.381 55.803 -0.419 0.000 0.891 902 Q CB 1.575 29.900 28.738 -0.689 0.000 1.222 902 Q HN 0.908 nan 8.270 nan 0.000 0.453 903 A N 2.893 125.630 122.820 -0.138 0.000 2.943 903 A HA 0.253 4.573 4.320 -0.000 0.000 0.327 903 A C -0.963 176.577 177.584 -0.073 0.000 1.141 903 A CA -0.668 51.322 52.037 -0.077 0.000 0.773 903 A CB 0.244 19.198 19.000 -0.076 0.000 1.143 903 A HN 0.879 nan 8.150 nan 0.000 0.463 904 D N 1.277 121.641 120.400 -0.061 0.000 2.812 904 D HA -0.186 4.453 4.640 -0.000 0.000 0.237 904 D C 0.994 177.252 176.300 -0.070 0.000 1.162 904 D CA 2.162 56.131 54.000 -0.053 0.000 0.740 904 D CB -1.282 39.497 40.800 -0.036 0.000 1.000 904 D HN 1.853 nan 8.370 nan 0.000 0.416 905 G N 0.313 109.045 108.800 -0.113 0.000 3.355 905 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.247 905 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.247 905 G C 0.035 174.821 174.900 -0.191 0.000 1.818 905 G CA 0.028 45.057 45.100 -0.119 0.000 1.309 905 G HN 0.450 nan 8.290 nan 0.000 0.546 906 Q N 0.098 119.849 119.800 -0.082 0.000 2.450 906 Q HA 0.265 4.604 4.340 -0.000 0.000 0.294 906 Q C -0.602 175.356 176.000 -0.071 0.000 1.129 906 Q CA 0.790 56.588 55.803 -0.008 0.000 0.970 906 Q CB 0.362 29.118 28.738 0.029 0.000 1.294 906 Q HN 0.498 nan 8.270 nan 0.000 0.453 907 W N 0.876 122.177 121.300 0.002 0.000 2.438 907 W HA 0.298 4.958 4.660 -0.000 0.000 0.324 907 W C -0.516 175.902 176.519 -0.169 0.000 1.119 907 W CA -0.473 56.868 57.345 -0.007 0.000 1.221 907 W CB 0.957 30.489 29.460 0.120 0.000 1.253 907 W HN 0.396 nan 8.180 nan 0.000 0.555 908 D N 0.881 121.349 120.400 0.115 0.000 2.252 908 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 908 D C -0.834 175.462 176.300 -0.007 0.000 1.009 908 D CA -0.702 53.288 54.000 -0.017 0.000 0.870 908 D CB 2.116 42.894 40.800 -0.038 0.000 1.251 908 D HN -0.006 nan 8.370 nan 0.000 0.460 909 V N 2.670 122.544 119.914 -0.067 0.000 2.356 909 V HA 0.218 4.338 4.120 -0.000 0.000 0.258 909 V C 1.366 177.449 176.094 -0.019 0.000 1.065 909 V CA -0.274 62.005 62.300 -0.035 0.000 0.935 909 V CB 0.758 32.556 31.823 -0.041 0.000 1.061 909 V HN 0.366 nan 8.190 nan 0.000 0.484 910 R N 2.710 123.196 120.500 -0.024 0.000 2.223 910 R HA 0.359 4.698 4.340 -0.000 0.000 0.198 910 R C 0.913 177.190 176.300 -0.038 0.000 0.984 910 R CA 0.699 56.765 56.100 -0.057 0.000 1.018 910 R CB 0.551 30.782 30.300 -0.115 0.000 0.945 910 R HN 0.869 nan 8.270 nan 0.000 0.479 911 G N -1.143 107.653 108.800 -0.006 0.000 2.690 911 G HA2 0.575 4.534 3.960 -0.000 0.000 0.291 911 G HA3 0.575 4.534 3.960 -0.000 0.000 0.291 911 G C -1.432 173.576 174.900 0.181 0.000 1.403 911 G CA -0.639 44.513 45.100 0.087 0.000 0.864 911 G HN -0.001 nan 8.290 nan 0.000 0.480 912 I N 0.782 121.469 120.570 0.195 0.000 2.466 912 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 912 I C -0.063 176.085 176.117 0.052 0.000 1.026 912 I CA -1.099 60.254 61.300 0.087 0.000 1.078 912 I CB 2.301 40.278 38.000 -0.039 0.000 1.249 912 I HN 0.148 nan 8.210 nan 0.000 0.429 913 V N 4.880 124.754 119.914 -0.068 0.000 2.529 913 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 913 V C 0.824 176.782 176.094 -0.226 0.000 1.028 913 V CA 0.501 62.574 62.300 -0.379 0.000 1.074 913 V CB 0.983 32.604 31.823 -0.337 0.000 0.958 913 V HN 0.968 nan 8.190 nan 0.000 0.481 914 S N 3.900 119.448 115.700 -0.253 0.000 2.877 914 S HA 0.441 4.910 4.470 -0.000 0.000 0.230 914 S C 0.059 174.796 174.600 0.227 0.000 0.999 914 S CA 0.197 58.397 58.200 0.001 0.000 0.866 914 S CB 0.345 63.540 63.200 -0.009 0.000 0.819 914 S HN 0.766 nan 8.310 nan 0.000 0.607 915 F N -1.907 117.968 119.950 -0.123 0.000 2.745 915 F HA 0.845 5.372 4.527 -0.000 0.000 0.316 915 F C 0.275 175.986 175.800 -0.147 0.000 1.155 915 F CA -0.266 57.658 58.000 -0.127 0.000 0.937 915 F CB 0.940 39.854 39.000 -0.143 0.000 1.361 915 F HN 0.208 nan 8.300 nan 0.000 0.472 916 G N -0.338 108.656 108.800 0.324 0.000 3.125 916 G HA2 0.477 4.437 3.960 -0.000 0.000 0.136 916 G HA3 0.477 4.437 3.960 -0.000 0.000 0.136 916 G C 0.136 175.392 174.900 0.593 0.000 1.411 916 G CA 0.307 45.666 45.100 0.432 0.000 1.130 916 G HN 1.414 nan 8.290 nan 0.000 0.701 917 G N -0.049 108.848 108.800 0.160 0.000 2.683 917 G HA2 0.415 4.375 3.960 -0.000 0.000 0.149 917 G HA3 0.415 4.375 3.960 -0.000 0.000 0.149 917 G C 1.356 176.336 174.900 0.134 0.000 1.467 917 G CA 0.825 45.998 45.100 0.123 0.000 0.806 917 G HN 0.903 nan 8.290 nan 0.000 0.709 918 L N 0.651 121.941 121.223 0.111 0.000 2.270 918 L HA 0.429 4.769 4.340 -0.000 0.000 0.210 918 L C 0.856 177.810 176.870 0.140 0.000 1.104 918 L CA 0.498 55.406 54.840 0.112 0.000 0.804 918 L CB -0.863 41.239 42.059 0.071 0.000 0.937 918 L HN 0.059 nan 8.230 nan 0.000 0.450 919 S N 0.092 115.864 115.700 0.119 0.000 2.080 919 S HA 0.161 4.631 4.470 -0.000 0.000 0.162 919 S C 0.135 174.792 174.600 0.096 0.000 1.618 919 S CA -0.620 57.645 58.200 0.107 0.000 1.200 919 S CB 0.039 63.277 63.200 0.064 0.000 1.135 919 S HN 0.437 nan 8.310 nan 0.000 0.455 920 c N 3.928 122.589 118.600 0.101 0.000 3.661 920 c HA 0.345 4.915 4.570 -0.000 0.000 0.488 920 c C 0.294 174.402 174.090 0.030 0.000 1.045 920 c CA 0.492 56.838 56.329 0.030 0.000 1.060 920 c CB -2.852 39.576 42.510 -0.138 0.000 1.456 920 c HN 0.716 nan 8.230 nan 0.000 0.613 921 T N 4.091 118.644 114.554 -0.002 0.000 2.957 921 T HA 0.342 4.692 4.350 -0.000 0.000 0.336 921 T C -0.656 173.988 174.700 -0.093 0.000 1.462 921 T CA -0.422 61.654 62.100 -0.040 0.000 1.073 921 T CB 0.673 69.454 68.868 -0.144 0.000 1.319 921 T HN 0.529 nan 8.240 nan 0.000 0.485 922 F N 2.565 122.403 119.950 -0.186 0.000 2.529 922 F HA 0.528 5.054 4.527 -0.000 0.000 0.365 922 F C 1.145 176.665 175.800 -0.466 0.000 1.102 922 F CA -0.404 57.443 58.000 -0.254 0.000 1.271 922 F CB 0.392 39.279 39.000 -0.188 0.000 1.120 922 F HN 0.790 nan 8.300 nan 0.000 0.579 923 K N 0.742 120.571 120.400 -0.951 0.000 3.341 923 K HA -0.181 4.139 4.320 -0.000 0.000 0.305 923 K C -0.869 174.947 176.600 -1.308 0.000 1.270 923 K CA 1.220 56.473 56.287 -1.723 0.000 0.897 923 K CB -0.692 30.752 32.500 -1.760 0.000 1.264 923 K HN 0.679 nan 8.250 nan 0.000 0.468 924 K N -0.204 119.663 120.400 -0.889 0.000 3.098 924 K HA 0.286 4.606 4.320 -0.000 0.000 0.170 924 K C -2.894 173.551 176.600 -0.258 0.000 1.106 924 K CA -1.688 54.007 56.287 -0.986 0.000 0.864 924 K CB 1.511 33.488 32.500 -0.871 0.000 1.047 924 K HN -0.024 nan 8.250 nan 0.000 0.609 925 P HA 0.085 nan 4.420 nan 0.000 0.273 925 P C -0.265 177.386 177.300 0.585 0.000 1.250 925 P CA -0.031 63.337 63.100 0.446 0.000 0.793 925 P CB 0.523 32.539 31.700 0.528 0.000 1.011 926 T N 0.786 115.555 114.554 0.358 0.000 2.814 926 T HA 0.222 4.572 4.350 -0.000 0.000 0.297 926 T C 0.068 174.820 174.700 0.086 0.000 0.956 926 T CA -0.236 61.952 62.100 0.147 0.000 1.123 926 T CB -0.098 68.806 68.868 0.059 0.000 0.902 926 T HN 0.021 nan 8.240 nan 0.000 0.528 927 V N 5.125 124.797 119.914 -0.404 0.000 2.465 927 V HA 0.525 4.645 4.120 -0.000 0.000 0.279 927 V C -0.432 175.399 176.094 -0.437 0.000 1.045 927 V CA -0.546 61.430 62.300 -0.539 0.000 0.938 927 V CB 0.351 31.236 31.823 -1.564 0.000 0.986 927 V HN 0.673 nan 8.190 nan 0.000 0.467 928 F N 0.918 120.716 119.950 -0.254 0.000 2.618 928 F HA 0.573 5.100 4.527 -0.000 0.000 0.332 928 F C 0.618 176.352 175.800 -0.110 0.000 1.061 928 F CA -0.952 56.961 58.000 -0.146 0.000 0.974 928 F CB 1.672 40.622 39.000 -0.083 0.000 1.310 928 F HN 0.253 nan 8.300 nan 0.000 0.491 929 T N 1.829 116.453 114.554 0.117 0.000 2.806 929 T HA 0.255 4.605 4.350 -0.000 0.000 0.290 929 T C 0.227 174.994 174.700 0.111 0.000 0.966 929 T CA -0.639 61.501 62.100 0.068 0.000 1.060 929 T CB 0.478 69.299 68.868 -0.079 0.000 0.927 929 T HN 0.253 nan 8.240 nan 0.000 0.485 930 R N 3.864 124.457 120.500 0.156 0.000 2.459 930 R HA 0.095 4.435 4.340 -0.000 0.000 0.301 930 R C 1.109 177.518 176.300 0.183 0.000 1.286 930 R CA -0.028 56.140 56.100 0.114 0.000 1.046 930 R CB -0.188 30.140 30.300 0.046 0.000 1.071 930 R HN 0.496 nan 8.270 nan 0.000 0.512 931 V N 2.050 122.035 119.914 0.119 0.000 2.453 931 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 931 V C 2.346 178.508 176.094 0.113 0.000 1.068 931 V CA 2.422 64.799 62.300 0.128 0.000 1.070 931 V CB -0.462 31.396 31.823 0.057 0.000 0.664 931 V HN 0.747 nan 8.190 nan 0.000 0.461 932 S N 1.006 116.726 115.700 0.033 0.000 2.402 932 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 932 S C 1.976 176.543 174.600 -0.055 0.000 1.021 932 S CA 1.095 59.286 58.200 -0.015 0.000 0.974 932 S CB -0.471 62.699 63.200 -0.051 0.000 0.800 932 S HN 0.599 nan 8.310 nan 0.000 0.484 933 A N -0.170 122.579 122.820 -0.118 0.000 2.209 933 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 933 A C 0.623 177.879 177.584 -0.546 0.000 1.158 933 A CA 0.390 52.220 52.037 -0.345 0.000 0.742 933 A CB -0.591 18.126 19.000 -0.471 0.000 0.790 933 A HN 0.688 nan 8.150 nan 0.000 0.472 934 Y N -1.052 119.235 120.300 -0.023 0.000 2.672 934 Y HA 0.305 4.855 4.550 -0.000 0.000 0.272 934 Y C 1.175 177.138 175.900 0.106 0.000 1.055 934 Y CA -0.877 57.239 58.100 0.026 0.000 1.151 934 Y CB 0.329 38.754 38.460 -0.058 0.000 1.190 934 Y HN 0.135 nan 8.280 nan 0.000 0.574 935 I N -0.376 120.278 120.570 0.140 0.000 2.406 935 I HA -0.182 3.988 4.170 -0.000 0.000 0.249 935 I C 1.685 177.863 176.117 0.101 0.000 1.122 935 I CA 1.149 62.510 61.300 0.102 0.000 1.431 935 I CB -0.364 37.657 38.000 0.036 0.000 1.087 935 I HN 0.363 nan 8.210 nan 0.000 0.424 936 D N -0.026 120.439 120.400 0.109 0.000 2.097 936 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 936 D C 1.950 178.335 176.300 0.142 0.000 0.984 936 D CA 1.091 55.146 54.000 0.093 0.000 0.826 936 D CB -0.153 40.696 40.800 0.082 0.000 0.973 936 D HN 0.389 nan 8.370 nan 0.000 0.460 937 W N 1.844 123.189 121.300 0.075 0.000 2.333 937 W HA -0.166 4.494 4.660 -0.000 0.000 0.316 937 W C 2.252 178.793 176.519 0.038 0.000 1.215 937 W CA 1.357 58.766 57.345 0.107 0.000 1.278 937 W CB -0.520 29.098 29.460 0.262 0.000 1.154 937 W HN -0.120 nan 8.180 nan 0.000 0.486 938 I N 0.989 121.743 120.570 0.306 0.000 2.194 938 I HA -0.414 3.756 4.170 -0.000 0.000 0.246 938 I C 2.039 178.079 176.117 -0.130 0.000 1.093 938 I CA 1.667 63.018 61.300 0.085 0.000 1.355 938 I CB -0.747 37.344 38.000 0.153 0.000 1.046 938 I HN 0.107 nan 8.210 nan 0.000 0.413 939 N N 0.162 118.816 118.700 -0.077 0.000 2.331 939 N HA -0.179 4.560 4.740 -0.000 0.000 0.180 939 N C 1.767 177.171 175.510 -0.178 0.000 1.019 939 N CA 0.795 53.772 53.050 -0.121 0.000 0.881 939 N CB -0.161 38.288 38.487 -0.064 0.000 0.972 939 N HN 0.520 nan 8.380 nan 0.000 0.435 940 Q N 0.963 120.639 119.800 -0.208 0.000 2.049 940 Q HA -0.044 4.295 4.340 -0.000 0.000 0.198 940 Q C 1.073 176.832 176.000 -0.402 0.000 0.971 940 Q CA 0.937 56.589 55.803 -0.252 0.000 0.833 940 Q CB 0.258 28.864 28.738 -0.220 0.000 0.896 940 Q HN 0.047 nan 8.270 nan 0.000 0.434 941 K N 0.663 120.688 120.400 -0.625 0.000 2.296 941 K HA -0.010 4.309 4.320 -0.000 0.000 0.200 941 K C 2.062 178.291 176.600 -0.618 0.000 1.048 941 K CA 0.317 56.101 56.287 -0.839 0.000 0.966 941 K CB -0.188 31.586 32.500 -1.210 0.000 0.754 941 K HN 0.295 nan 8.250 nan 0.000 0.466 942 L N 1.003 121.943 121.223 -0.472 0.000 2.265 942 L HA -0.180 4.159 4.340 -0.000 0.000 0.215 942 L C 1.665 178.353 176.870 -0.303 0.000 1.117 942 L CA 1.242 55.782 54.840 -0.501 0.000 0.782 942 L CB -0.062 41.736 42.059 -0.436 0.000 0.914 942 L HN 0.253 nan 8.230 nan 0.000 0.441 943 Q N -0.771 118.887 119.800 -0.237 0.000 2.220 943 Q HA 0.216 4.555 4.340 -0.000 0.000 0.205 943 Q C 0.224 176.165 176.000 -0.099 0.000 0.865 943 Q CA -0.251 55.474 55.803 -0.129 0.000 0.960 943 Q CB 0.655 29.324 28.738 -0.115 0.000 1.097 943 Q HN 0.456 nan 8.270 nan 0.000 0.493 944 L N 0.000 121.127 121.223 -0.160 0.000 2.949 944 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 944 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 944 L CB 0.000 41.866 42.059 -0.321 0.000 0.961 944 L HN 0.000 nan 8.230 nan 0.000 0.502