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 1hq0_1_A DATA FIRST_RESID 720 DATA SEQUENCE SIESTSKSNF QKLSRGNIDV LKGRGSISST RQRAIYPYFE AANADEQQPL DATA SEQUENCE FFYIKKDRFD NHGYDQYFYD NTVGPNGIPT LNTYTGEIPS DSSSLGSTYW DATA SEQUENCE KKYNLTNETS IIRVSNSARG ANGIKIALEE VQEGKPVIIT SGNLSGCTTI DATA SEQUENCE VARKEGYIYK VHTGTTKSLA GFTSTTGVKK AVEVLELLTK EPIPRVEGIM DATA SEQUENCE SNDFLVDYLS ENFEDSLITY SSSEKKPDSQ ITIIRDNVSV FPYFLDNIPE DATA SEQUENCE HGFGTSATVL VRVDGNVVVR SLSESYSLNA DASEISVLKV FSKKF 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 720 S HA 0.000 nan 4.470 nan 0.000 0.327 720 S C 0.000 174.696 174.600 0.160 0.000 1.055 720 S CA 0.000 58.258 58.200 0.097 0.000 1.107 720 S CB 0.000 63.235 63.200 0.059 0.000 0.593 721 I N 1.222 121.855 120.570 0.106 0.000 2.208 721 I HA -0.164 3.996 4.170 -0.015 0.000 0.245 721 I C 2.767 178.978 176.117 0.157 0.000 1.097 721 I CA 2.117 63.483 61.300 0.111 0.000 1.363 721 I CB -0.339 37.595 38.000 -0.109 0.000 1.051 721 I HN 0.945 nan 8.210 nan 0.000 0.413 722 E N 1.103 121.357 120.200 0.090 0.000 2.051 722 E HA -0.244 4.097 4.350 -0.015 0.000 0.192 722 E C 2.298 178.957 176.600 0.098 0.000 0.991 722 E CA 1.983 58.431 56.400 0.081 0.000 0.799 722 E CB 0.021 29.749 29.700 0.046 0.000 0.748 722 E HN 0.528 nan 8.360 nan 0.000 0.449 723 S N -0.541 115.216 115.700 0.095 0.000 2.368 723 S HA -0.117 4.344 4.470 -0.015 0.000 0.224 723 S C 2.135 176.799 174.600 0.108 0.000 1.029 723 S CA 1.524 59.777 58.200 0.089 0.000 0.988 723 S CB -0.648 62.595 63.200 0.071 0.000 0.838 723 S HN 0.213 nan 8.310 nan 0.000 0.462 724 T N 2.288 116.921 114.554 0.132 0.000 2.821 724 T HA -0.003 4.337 4.350 -0.015 0.000 0.267 724 T C 2.105 176.897 174.700 0.153 0.000 1.046 724 T CA 1.590 63.752 62.100 0.104 0.000 1.139 724 T CB -0.571 68.320 68.868 0.038 0.000 0.871 724 T HN 0.514 nan 8.240 nan 0.000 0.454 725 S N 0.731 116.562 115.700 0.219 0.000 2.402 725 S HA -0.044 4.417 4.470 -0.015 0.000 0.229 725 S C 1.981 176.718 174.600 0.228 0.000 1.021 725 S CA 0.913 59.266 58.200 0.256 0.000 0.974 725 S CB -0.147 63.195 63.200 0.238 0.000 0.800 725 S HN 0.499 nan 8.310 nan 0.000 0.484 726 K N 1.163 121.668 120.400 0.174 0.000 2.057 726 K HA -0.029 4.282 4.320 -0.015 0.000 0.206 726 K C 2.372 179.104 176.600 0.220 0.000 1.050 726 K CA 1.373 57.767 56.287 0.177 0.000 0.935 726 K CB -0.320 32.249 32.500 0.115 0.000 0.715 726 K HN 0.246 nan 8.250 nan 0.000 0.439 727 S N 0.617 116.414 115.700 0.163 0.000 2.382 727 S HA -0.122 4.339 4.470 -0.015 0.000 0.228 727 S C 1.519 176.207 174.600 0.146 0.000 1.027 727 S CA 1.559 59.837 58.200 0.130 0.000 0.991 727 S CB -0.382 62.870 63.200 0.087 0.000 0.823 727 S HN 0.454 nan 8.310 nan 0.000 0.469 728 N N -0.455 118.361 118.700 0.194 0.000 2.120 728 N HA -0.112 4.618 4.740 -0.015 0.000 0.188 728 N C 1.578 177.216 175.510 0.213 0.000 1.024 728 N CA 1.582 54.770 53.050 0.229 0.000 0.852 728 N CB -0.305 38.402 38.487 0.366 0.000 1.003 728 N HN 0.503 nan 8.380 nan 0.000 0.424 729 F N 2.173 122.189 119.950 0.110 0.000 2.134 729 F HA -0.170 4.347 4.527 -0.017 0.000 0.299 729 F C 2.382 178.214 175.800 0.053 0.000 1.097 729 F CA 1.362 59.406 58.000 0.074 0.000 1.264 729 F CB -0.124 38.916 39.000 0.065 0.000 1.001 729 F HN 0.026 nan 8.300 nan 0.000 0.479 730 Q N 0.358 120.169 119.800 0.018 0.000 2.124 730 Q HA -0.220 4.111 4.340 -0.015 0.000 0.202 730 Q C 2.124 178.039 176.000 -0.142 0.000 0.977 730 Q CA 1.859 57.606 55.803 -0.093 0.000 0.850 730 Q CB -0.245 28.531 28.738 0.063 0.000 0.901 730 Q HN 0.490 nan 8.270 nan 0.000 0.429 731 K N 0.308 120.668 120.400 -0.066 0.000 2.057 731 K HA -0.137 4.174 4.320 -0.015 0.000 0.206 731 K C 2.057 178.599 176.600 -0.096 0.000 1.050 731 K CA 0.822 57.078 56.287 -0.053 0.000 0.935 731 K CB -0.136 32.364 32.500 -0.001 0.000 0.715 731 K HN 0.065 nan 8.250 nan 0.000 0.439 732 L N 1.467 122.610 121.223 -0.133 0.000 2.027 732 L HA -0.145 4.186 4.340 -0.015 0.000 0.206 732 L C 2.173 178.899 176.870 -0.239 0.000 1.074 732 L CA 1.907 56.655 54.840 -0.152 0.000 0.745 732 L CB -0.646 41.336 42.059 -0.128 0.000 0.898 732 L HN 0.169 nan 8.230 nan 0.000 0.433 733 S N -1.408 114.021 115.700 -0.452 0.000 2.500 733 S HA -0.110 4.351 4.470 -0.015 0.000 0.239 733 S C 1.828 176.297 174.600 -0.218 0.000 0.989 733 S CA 0.509 58.447 58.200 -0.438 0.000 0.951 733 S CB -0.473 62.273 63.200 -0.757 0.000 0.759 733 S HN 0.386 nan 8.310 nan 0.000 0.523 734 R N 0.654 121.054 120.500 -0.167 0.000 2.427 734 R HA 0.307 4.638 4.340 -0.015 0.000 0.262 734 R C 1.430 177.689 176.300 -0.068 0.000 0.943 734 R CA 0.296 56.339 56.100 -0.095 0.000 1.081 734 R CB -0.476 29.780 30.300 -0.073 0.000 1.166 734 R HN 0.627 nan 8.270 nan 0.000 0.534 735 G N 1.338 110.093 108.800 -0.075 0.000 2.143 735 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.249 735 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.249 735 G C 0.053 174.931 174.900 -0.036 0.000 0.981 735 G CA 0.176 45.248 45.100 -0.047 0.000 0.665 735 G HN 0.354 nan 8.290 nan 0.000 0.528 736 N N 0.321 118.996 118.700 -0.041 0.000 2.406 736 N HA 0.347 5.078 4.740 -0.015 0.000 0.251 736 N C 1.144 176.646 175.510 -0.014 0.000 1.069 736 N CA -0.320 52.715 53.050 -0.026 0.000 0.947 736 N CB 0.694 39.165 38.487 -0.026 0.000 1.111 736 N HN 0.277 nan 8.380 nan 0.000 0.497 737 I N 2.608 123.175 120.570 -0.005 0.000 3.793 737 I HA -0.001 4.160 4.170 -0.015 0.000 0.315 737 I C 0.576 176.705 176.117 0.020 0.000 1.275 737 I CA 0.102 61.407 61.300 0.009 0.000 1.214 737 I CB 0.226 38.233 38.000 0.011 0.000 1.018 737 I HN 0.425 nan 8.210 nan 0.000 0.439 738 D N -0.000 120.404 120.400 0.007 0.000 2.264 738 D HA -0.170 4.461 4.640 -0.015 0.000 0.208 738 D C 2.166 178.475 176.300 0.015 0.000 0.966 738 D CA 0.705 54.706 54.000 0.001 0.000 0.864 738 D CB 0.127 40.918 40.800 -0.015 0.000 0.933 738 D HN 0.211 nan 8.370 nan 0.000 0.499 739 V N 0.056 119.996 119.914 0.043 0.000 2.913 739 V HA -0.116 3.995 4.120 -0.015 0.000 0.260 739 V C 1.445 177.650 176.094 0.186 0.000 1.098 739 V CA 1.219 63.574 62.300 0.092 0.000 1.121 739 V CB -0.175 31.727 31.823 0.132 0.000 0.714 739 V HN 0.277 nan 8.190 nan 0.000 0.487 740 L N -0.991 120.335 121.223 0.172 0.000 2.556 740 L HA 0.218 4.549 4.340 -0.015 0.000 0.226 740 L C 1.042 178.019 176.870 0.178 0.000 1.089 740 L CA -0.026 54.975 54.840 0.269 0.000 0.864 740 L CB -0.197 41.978 42.059 0.194 0.000 1.067 740 L HN 0.099 nan 8.230 nan 0.000 0.477 741 K N 1.270 121.717 120.400 0.078 0.000 2.472 741 K HA 0.137 4.448 4.320 -0.015 0.000 0.280 741 K C 1.171 177.791 176.600 0.032 0.000 1.028 741 K CA 0.749 57.064 56.287 0.046 0.000 1.045 741 K CB 0.294 32.792 32.500 -0.003 0.000 0.902 741 K HN 0.250 nan 8.250 nan 0.000 0.478 742 G N 3.086 111.955 108.800 0.116 0.000 2.180 742 G HA2 -0.352 3.599 3.960 -0.015 0.000 0.263 742 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.263 742 G C 0.541 175.546 174.900 0.174 0.000 0.989 742 G CA 0.461 45.668 45.100 0.178 0.000 0.692 742 G HN 0.710 nan 8.290 nan 0.000 0.526 743 R N 0.085 120.631 120.500 0.075 0.000 2.466 743 R HA 0.465 4.796 4.340 -0.015 0.000 0.279 743 R C 1.542 177.831 176.300 -0.019 0.000 0.976 743 R CA 0.524 56.525 56.100 -0.164 0.000 1.081 743 R CB 0.138 30.046 30.300 -0.653 0.000 1.215 743 R HN 1.324 nan 8.270 nan 0.000 0.546 744 G N 0.771 109.587 108.800 0.027 0.000 2.725 744 G HA2 -0.301 3.649 3.960 -0.015 0.000 0.220 744 G HA3 -0.301 3.649 3.960 -0.015 0.000 0.220 744 G C -0.260 174.754 174.900 0.190 0.000 1.357 744 G CA -0.341 44.672 45.100 -0.146 0.000 0.866 744 G HN 0.325 nan 8.290 nan 0.000 0.548 745 S N -0.983 114.816 115.700 0.165 0.000 2.601 745 S HA 0.698 5.158 4.470 -0.015 0.000 0.271 745 S C 0.274 175.003 174.600 0.215 0.000 1.305 745 S CA -0.485 57.821 58.200 0.177 0.000 1.022 745 S CB 1.400 64.625 63.200 0.042 0.000 0.940 745 S HN 0.929 nan 8.310 nan 0.000 0.525 746 I N 2.287 122.920 120.570 0.105 0.000 2.328 746 I HA 0.453 4.614 4.170 -0.015 0.000 0.287 746 I C -0.024 176.123 176.117 0.051 0.000 1.012 746 I CA -0.092 61.213 61.300 0.008 0.000 1.195 746 I CB 1.322 39.213 38.000 -0.181 0.000 1.350 746 I HN 0.736 nan 8.210 nan 0.000 0.464 747 S N 4.475 120.221 115.700 0.077 0.000 2.584 747 S HA 0.561 5.022 4.470 -0.015 0.000 0.280 747 S C -1.246 173.341 174.600 -0.023 0.000 1.162 747 S CA -0.415 57.818 58.200 0.056 0.000 0.951 747 S CB 1.567 64.765 63.200 -0.003 0.000 1.108 747 S HN 0.599 nan 8.310 nan 0.000 0.464 748 S N 1.824 117.448 115.700 -0.126 0.000 2.556 748 S HA 0.599 5.060 4.470 -0.015 0.000 0.271 748 S C 0.497 174.900 174.600 -0.329 0.000 1.135 748 S CA 0.067 58.059 58.200 -0.346 0.000 0.858 748 S CB 1.536 64.297 63.200 -0.730 0.000 1.114 748 S HN 1.011 nan 8.310 nan 0.000 0.468 749 T N 0.703 115.129 114.554 -0.212 0.000 3.144 749 T HA 0.326 4.667 4.350 -0.015 0.000 0.249 749 T C 0.611 175.324 174.700 0.021 0.000 1.089 749 T CA -0.215 61.826 62.100 -0.099 0.000 0.989 749 T CB -0.309 68.522 68.868 -0.063 0.000 0.992 749 T HN 0.539 nan 8.240 nan 0.000 0.540 750 R N 1.372 121.768 120.500 -0.174 0.000 2.734 750 R HA 0.388 4.718 4.340 -0.015 0.000 0.266 750 R C -0.174 176.186 176.300 0.099 0.000 1.044 750 R CA -0.234 55.823 56.100 -0.071 0.000 1.128 750 R CB 0.215 30.381 30.300 -0.224 0.000 1.010 750 R HN 0.198 nan 8.270 nan 0.000 0.461 751 Q N 2.254 122.151 119.800 0.162 0.000 2.303 751 Q HA 0.301 4.632 4.340 -0.015 0.000 0.267 751 Q C -1.463 174.638 176.000 0.169 0.000 1.011 751 Q CA -0.462 55.470 55.803 0.215 0.000 0.740 751 Q CB 1.205 30.072 28.738 0.216 0.000 1.250 751 Q HN 0.536 nan 8.270 nan 0.000 0.458 752 R N 2.401 123.019 120.500 0.197 0.000 2.604 752 R HA 0.843 5.174 4.340 -0.015 0.000 0.281 752 R C -1.107 175.292 176.300 0.164 0.000 1.020 752 R CA -0.575 55.626 56.100 0.169 0.000 0.899 752 R CB 1.543 31.936 30.300 0.156 0.000 1.205 752 R HN 0.774 nan 8.270 nan 0.000 0.450 753 A N 4.938 127.852 122.820 0.158 0.000 2.483 753 A HA 0.359 4.670 4.320 -0.015 0.000 0.238 753 A C 0.359 178.026 177.584 0.138 0.000 1.070 753 A CA -0.198 51.934 52.037 0.158 0.000 0.770 753 A CB -0.011 19.076 19.000 0.146 0.000 1.008 753 A HN 0.686 nan 8.150 nan 0.000 0.497 754 I N -1.002 119.647 120.570 0.131 0.000 2.957 754 I HA 0.574 4.735 4.170 -0.015 0.000 0.310 754 I C 0.673 176.863 176.117 0.120 0.000 1.063 754 I CA -0.977 60.385 61.300 0.103 0.000 1.033 754 I CB 1.579 39.581 38.000 0.002 0.000 1.230 754 I HN 0.818 nan 8.210 nan 0.000 0.447 755 Y N 0.676 121.031 120.300 0.092 0.000 2.242 755 Y HA 0.314 4.853 4.550 -0.019 0.000 0.291 755 Y C -1.485 174.489 175.900 0.124 0.000 1.137 755 Y CA -0.230 57.927 58.100 0.095 0.000 1.181 755 Y CB -2.290 36.212 38.460 0.070 0.000 0.989 755 Y HN 0.347 nan 8.280 nan 0.000 0.527 756 P HA -0.011 nan 4.420 nan 0.000 0.276 756 P C -1.126 176.230 177.300 0.094 0.000 1.235 756 P CA -0.029 62.928 63.100 -0.238 0.000 0.772 756 P CB 0.747 32.157 31.700 -0.485 0.000 0.871 757 Y N 5.529 125.865 120.300 0.060 0.000 2.309 757 Y HA 0.455 5.013 4.550 0.013 0.000 0.327 757 Y C -0.428 175.563 175.900 0.151 0.000 1.172 757 Y CA -0.182 57.944 58.100 0.043 0.000 1.280 757 Y CB 0.397 38.873 38.460 0.027 0.000 1.234 757 Y HN 0.434 nan 8.280 nan 0.000 0.512 758 F N 1.596 120.950 119.950 -0.994 0.000 2.719 758 F HA 0.599 5.119 4.527 -0.013 0.000 0.309 758 F C -1.762 173.579 175.800 -0.765 0.000 1.138 758 F CA -1.291 56.284 58.000 -0.707 0.000 0.943 758 F CB 1.076 39.877 39.000 -0.332 0.000 1.304 758 F HN 0.442 nan 8.300 nan 0.000 0.445 759 E N 1.286 121.326 120.200 -0.267 0.000 2.212 759 E HA 0.800 5.141 4.350 -0.015 0.000 0.270 759 E C -1.038 175.615 176.600 0.088 0.000 0.956 759 E CA -1.435 54.867 56.400 -0.163 0.000 0.825 759 E CB 2.210 31.877 29.700 -0.054 0.000 1.167 759 E HN 0.909 nan 8.360 nan 0.000 0.400 760 A N 0.915 123.787 122.820 0.086 0.000 2.515 760 A HA 0.891 5.202 4.320 -0.015 0.000 0.296 760 A C -1.455 176.271 177.584 0.236 0.000 1.094 760 A CA -0.411 51.746 52.037 0.201 0.000 0.718 760 A CB 1.882 21.010 19.000 0.213 0.000 1.307 760 A HN 0.609 nan 8.150 nan 0.000 0.408 761 A N 0.899 123.934 122.820 0.357 0.000 2.594 761 A HA 0.788 5.099 4.320 -0.015 0.000 0.295 761 A C -1.178 176.661 177.584 0.425 0.000 1.071 761 A CA -0.557 51.660 52.037 0.299 0.000 0.685 761 A CB 1.367 20.470 19.000 0.173 0.000 1.285 761 A HN 0.994 nan 8.150 nan 0.000 0.405 762 N N 0.328 119.199 118.700 0.284 0.000 2.225 762 N HA 0.671 5.401 4.740 -0.015 0.000 0.298 762 N C -1.243 174.349 175.510 0.136 0.000 1.076 762 N CA -0.096 53.110 53.050 0.259 0.000 0.792 762 N CB 2.267 40.868 38.487 0.190 0.000 1.498 762 N HN 1.084 nan 8.380 nan 0.000 0.474 763 A N 2.312 125.192 122.820 0.100 0.000 2.411 763 A HA 0.366 4.677 4.320 -0.015 0.000 0.285 763 A C -1.519 176.019 177.584 -0.078 0.000 1.129 763 A CA -0.629 51.359 52.037 -0.083 0.000 0.736 763 A CB 1.010 20.058 19.000 0.081 0.000 1.186 763 A HN 0.713 nan 8.150 nan 0.000 0.445 764 D N 1.118 121.427 120.400 -0.152 0.000 2.375 764 D HA 0.442 5.073 4.640 -0.015 0.000 0.247 764 D C -0.210 176.048 176.300 -0.071 0.000 1.061 764 D CA -0.139 53.850 54.000 -0.018 0.000 0.834 764 D CB 1.716 42.561 40.800 0.076 0.000 1.247 764 D HN 0.440 nan 8.370 nan 0.000 0.489 765 E N 2.418 122.636 120.200 0.030 0.000 2.110 765 E HA 0.133 4.474 4.350 -0.015 0.000 0.300 765 E C -0.600 176.017 176.600 0.029 0.000 1.278 765 E CA -0.197 56.233 56.400 0.051 0.000 1.365 765 E CB -0.228 29.596 29.700 0.207 0.000 1.283 765 E HN 0.434 nan 8.360 nan 0.000 0.490 766 Q N 0.502 120.299 119.800 -0.005 0.000 2.576 766 Q HA 0.533 4.864 4.340 -0.015 0.000 0.249 766 Q C -0.852 175.149 176.000 0.001 0.000 1.041 766 Q CA -1.238 54.558 55.803 -0.012 0.000 0.928 766 Q CB 0.782 29.498 28.738 -0.036 0.000 1.302 766 Q HN 0.039 nan 8.270 nan 0.000 0.504 767 Q N 0.081 119.881 119.800 -0.001 0.000 2.357 767 Q HA 0.520 4.851 4.340 -0.015 0.000 0.266 767 Q C -2.474 173.530 176.000 0.008 0.000 1.021 767 Q CA -1.622 54.187 55.803 0.010 0.000 0.784 767 Q CB 0.740 29.484 28.738 0.009 0.000 1.243 767 Q HN 0.405 nan 8.270 nan 0.000 0.465 768 P HA 0.186 nan 4.420 nan 0.000 0.274 768 P C -0.667 176.662 177.300 0.049 0.000 1.256 768 P CA -0.718 62.408 63.100 0.043 0.000 0.795 768 P CB 0.647 32.382 31.700 0.058 0.000 1.038 769 L N 0.355 121.610 121.223 0.053 0.000 2.467 769 L HA 0.239 4.569 4.340 -0.015 0.000 0.270 769 L C 0.148 177.029 176.870 0.019 0.000 1.205 769 L CA 0.068 54.907 54.840 -0.003 0.000 0.828 769 L CB -0.137 41.932 42.059 0.017 0.000 1.101 769 L HN 0.322 nan 8.230 nan 0.000 0.479 770 F N 2.124 121.855 119.950 -0.364 0.000 2.556 770 F HA 0.629 5.147 4.527 -0.015 0.000 0.314 770 F C -1.118 174.332 175.800 -0.583 0.000 1.106 770 F CA -0.785 57.020 58.000 -0.325 0.000 0.911 770 F CB 1.383 40.241 39.000 -0.236 0.000 1.190 770 F HN 0.071 nan 8.300 nan 0.000 0.448 771 F N 5.597 124.991 119.950 -0.926 0.000 2.578 771 F HA 0.483 5.001 4.527 -0.016 0.000 0.311 771 F C -1.544 173.747 175.800 -0.848 0.000 1.094 771 F CA -1.007 56.608 58.000 -0.641 0.000 0.923 771 F CB 1.892 40.710 39.000 -0.304 0.000 1.230 771 F HN 0.399 nan 8.300 nan 0.000 0.450 772 Y N 3.668 123.699 120.300 -0.447 0.000 2.470 772 Y HA 0.748 5.290 4.550 -0.013 0.000 0.341 772 Y C -1.737 174.109 175.900 -0.090 0.000 1.021 772 Y CA -1.949 55.928 58.100 -0.372 0.000 1.025 772 Y CB 1.441 39.642 38.460 -0.432 0.000 1.266 772 Y HN 0.520 nan 8.280 nan 0.000 0.448 773 I N 6.374 126.743 120.570 -0.335 0.000 2.436 773 I HA 0.404 4.565 4.170 -0.015 0.000 0.289 773 I C -0.888 174.907 176.117 -0.536 0.000 1.010 773 I CA -0.924 60.187 61.300 -0.315 0.000 1.098 773 I CB 1.943 39.876 38.000 -0.112 0.000 1.266 773 I HN 0.504 nan 8.210 nan 0.000 0.434 774 K N 7.008 127.146 120.400 -0.436 0.000 2.464 774 K HA 0.390 4.701 4.320 -0.015 0.000 0.252 774 K C -0.642 175.882 176.600 -0.127 0.000 1.000 774 K CA -0.586 55.507 56.287 -0.323 0.000 0.951 774 K CB 0.791 33.142 32.500 -0.248 0.000 1.183 774 K HN 0.497 nan 8.250 nan 0.000 0.445 775 K N 3.319 123.687 120.400 -0.053 0.000 2.847 775 K HA 0.153 4.464 4.320 -0.015 0.000 0.213 775 K C -0.975 175.682 176.600 0.095 0.000 1.174 775 K CA -0.386 55.937 56.287 0.060 0.000 1.095 775 K CB 0.473 33.028 32.500 0.093 0.000 1.581 775 K HN 0.496 nan 8.250 nan 0.000 0.514 776 D N 0.387 120.791 120.400 0.007 0.000 2.583 776 D HA 0.292 4.923 4.640 -0.015 0.000 0.248 776 D C -0.860 175.374 176.300 -0.110 0.000 1.209 776 D CA -0.620 53.378 54.000 -0.004 0.000 0.848 776 D CB 1.645 42.419 40.800 -0.044 0.000 1.431 776 D HN 0.044 nan 8.370 nan 0.000 0.436 777 R N 0.686 121.153 120.500 -0.055 0.000 2.500 777 R HA 0.431 4.761 4.340 -0.015 0.000 0.277 777 R C -0.388 175.870 176.300 -0.069 0.000 1.026 777 R CA -0.612 55.452 56.100 -0.060 0.000 1.058 777 R CB 0.866 31.197 30.300 0.051 0.000 1.078 777 R HN 0.213 nan 8.270 nan 0.000 0.509 778 F N 1.736 121.651 119.950 -0.057 0.000 2.445 778 F HA 0.115 4.632 4.527 -0.016 0.000 0.359 778 F C 0.772 176.596 175.800 0.041 0.000 1.101 778 F CA 0.092 58.112 58.000 0.034 0.000 1.177 778 F CB 0.582 39.637 39.000 0.092 0.000 1.110 778 F HN 0.301 nan 8.300 nan 0.000 0.522 779 D N 2.242 122.731 120.400 0.147 0.000 2.423 779 D HA 0.109 4.740 4.640 -0.015 0.000 0.255 779 D C -0.044 176.300 176.300 0.074 0.000 1.174 779 D CA -0.421 53.625 54.000 0.078 0.000 1.008 779 D CB 0.655 41.444 40.800 -0.019 0.000 1.101 779 D HN 0.350 nan 8.370 nan 0.000 0.516 780 N N 1.320 120.064 118.700 0.073 0.000 2.453 780 N HA -0.034 4.697 4.740 -0.015 0.000 0.253 780 N C 0.112 175.630 175.510 0.013 0.000 1.252 780 N CA 0.225 53.379 53.050 0.173 0.000 0.917 780 N CB 0.184 38.876 38.487 0.341 0.000 1.117 780 N HN 0.535 nan 8.380 nan 0.000 0.442 781 H N -1.136 117.927 119.070 -0.012 0.000 2.425 781 H HA -0.158 4.389 4.556 -0.015 0.000 0.304 781 H C -0.275 174.990 175.328 -0.105 0.000 0.891 781 H CA 0.755 56.752 56.048 -0.084 0.000 0.999 781 H CB -1.883 27.841 29.762 -0.062 0.000 1.601 781 H HN 0.749 nan 8.280 nan 0.000 0.319 782 G N 2.681 111.330 108.800 -0.250 0.000 1.853 782 G HA2 0.270 4.221 3.960 -0.015 0.000 0.225 782 G HA3 0.270 4.221 3.960 -0.015 0.000 0.225 782 G C -0.892 173.988 174.900 -0.034 0.000 1.960 782 G CA -0.798 44.170 45.100 -0.220 0.000 0.909 782 G HN 0.503 nan 8.290 nan 0.000 0.599 783 Y N 1.000 121.355 120.300 0.091 0.000 2.299 783 Y HA 0.430 4.971 4.550 -0.016 0.000 0.335 783 Y C 0.724 176.705 175.900 0.134 0.000 1.287 783 Y CA -0.595 57.621 58.100 0.192 0.000 1.424 783 Y CB 1.112 39.714 38.460 0.238 0.000 1.326 783 Y HN 0.384 nan 8.280 nan 0.000 0.567 784 D N 1.397 122.068 120.400 0.451 0.000 2.280 784 D HA 0.027 4.658 4.640 -0.015 0.000 0.236 784 D C 0.473 176.883 176.300 0.182 0.000 1.082 784 D CA -0.403 53.762 54.000 0.276 0.000 0.834 784 D CB 1.455 42.535 40.800 0.468 0.000 1.100 784 D HN 0.712 nan 8.370 nan 0.000 0.486 785 Q N 3.038 122.765 119.800 -0.122 0.000 2.364 785 Q HA -0.194 4.137 4.340 -0.015 0.000 0.209 785 Q C 0.260 176.126 176.000 -0.223 0.000 0.977 785 Q CA 1.326 56.972 55.803 -0.261 0.000 0.885 785 Q CB -0.161 28.287 28.738 -0.484 0.000 0.941 785 Q HN 0.503 nan 8.270 nan 0.000 0.464 786 Y N -0.851 119.375 120.300 -0.124 0.000 2.466 786 Y HA 0.265 4.805 4.550 -0.017 0.000 0.272 786 Y C -0.061 175.715 175.900 -0.208 0.000 1.169 786 Y CA -0.591 57.338 58.100 -0.285 0.000 1.285 786 Y CB 0.416 38.442 38.460 -0.723 0.000 1.078 786 Y HN 0.067 nan 8.280 nan 0.000 0.523 787 F N -0.567 119.600 119.950 0.361 0.000 2.623 787 F HA 0.288 4.804 4.527 -0.017 0.000 0.361 787 F C -0.742 175.219 175.800 0.268 0.000 1.469 787 F CA -0.774 57.431 58.000 0.341 0.000 1.126 787 F CB 0.521 39.788 39.000 0.445 0.000 1.221 787 F HN -0.209 nan 8.300 nan 0.000 0.536 788 Y N 0.408 120.810 120.300 0.171 0.000 2.571 788 Y HA 0.395 4.935 4.550 -0.016 0.000 0.341 788 Y C -1.539 174.360 175.900 -0.001 0.000 1.076 788 Y CA -1.170 56.955 58.100 0.042 0.000 1.029 788 Y CB 1.703 40.171 38.460 0.012 0.000 1.308 788 Y HN 0.026 nan 8.280 nan 0.000 0.461 789 D N 3.276 123.474 120.400 -0.337 0.000 2.421 789 D HA 0.199 4.829 4.640 -0.015 0.000 0.254 789 D C -0.884 175.310 176.300 -0.176 0.000 1.238 789 D CA -0.271 53.630 54.000 -0.166 0.000 0.919 789 D CB 0.757 41.449 40.800 -0.180 0.000 1.152 789 D HN 0.764 nan 8.370 nan 0.000 0.552 790 N N 1.297 120.049 118.700 0.088 0.000 2.521 790 N HA -0.037 4.694 4.740 -0.015 0.000 0.188 790 N C 1.307 176.836 175.510 0.032 0.000 1.146 790 N CA 0.339 53.477 53.050 0.146 0.000 0.893 790 N CB 0.378 38.967 38.487 0.170 0.000 0.975 790 N HN 0.244 nan 8.380 nan 0.000 0.451 791 T N -0.272 114.268 114.554 -0.022 0.000 3.088 791 T HA 0.112 4.453 4.350 -0.015 0.000 0.259 791 T C 0.255 174.931 174.700 -0.040 0.000 1.122 791 T CA 0.334 62.415 62.100 -0.031 0.000 1.095 791 T CB 0.141 68.982 68.868 -0.045 0.000 0.930 791 T HN -0.096 nan 8.240 nan 0.000 0.508 792 V N 1.555 121.431 119.914 -0.063 0.000 2.357 792 V HA 0.698 4.809 4.120 -0.015 0.000 0.284 792 V C 0.599 176.665 176.094 -0.047 0.000 1.018 792 V CA -0.296 61.966 62.300 -0.065 0.000 0.841 792 V CB 0.438 32.200 31.823 -0.102 0.000 0.991 792 V HN 0.529 nan 8.190 nan 0.000 0.437 793 G N 6.840 115.626 108.800 -0.024 0.000 2.781 793 G HA2 -0.104 3.847 3.960 -0.015 0.000 0.683 793 G HA3 -0.104 3.847 3.960 -0.015 0.000 0.683 793 G C -1.648 173.259 174.900 0.012 0.000 1.390 793 G CA -0.392 44.703 45.100 -0.008 0.000 0.850 793 G HN 0.577 nan 8.290 nan 0.000 0.557 794 P HA -0.055 nan 4.420 nan 0.000 0.221 794 P C 1.079 178.405 177.300 0.044 0.000 1.141 794 P CA 2.064 65.179 63.100 0.026 0.000 0.794 794 P CB -0.006 31.708 31.700 0.023 0.000 0.764 795 N N -3.831 114.910 118.700 0.068 0.000 2.039 795 N HA 0.244 4.975 4.740 -0.015 0.000 0.228 795 N C 0.396 176.030 175.510 0.206 0.000 1.369 795 N CA 0.360 53.479 53.050 0.115 0.000 0.806 795 N CB 0.012 38.570 38.487 0.119 0.000 1.190 795 N HN 0.081 nan 8.380 nan 0.000 0.506 796 G N 0.567 109.440 108.800 0.122 0.000 2.757 796 G HA2 0.044 3.995 3.960 -0.015 0.000 0.638 796 G HA3 0.044 3.995 3.960 -0.015 0.000 0.638 796 G C -0.721 174.067 174.900 -0.187 0.000 1.344 796 G CA -0.387 44.736 45.100 0.039 0.000 0.855 796 G HN 0.987 nan 8.290 nan 0.000 0.537 797 I N -2.929 117.188 120.570 -0.754 0.000 2.913 797 I HA 0.793 4.954 4.170 -0.015 0.000 0.302 797 I C -2.693 172.661 176.117 -1.271 0.000 1.246 797 I CA -2.827 57.989 61.300 -0.808 0.000 1.010 797 I CB 2.785 40.546 38.000 -0.398 0.000 1.259 797 I HN 0.575 nan 8.210 nan 0.000 0.434 798 P HA 0.144 nan 4.420 nan 0.000 0.274 798 P C 0.219 177.345 177.300 -0.290 0.000 1.231 798 P CA -0.021 62.738 63.100 -0.568 0.000 0.790 798 P CB 1.253 32.600 31.700 -0.590 0.000 0.951 799 T N -0.923 113.589 114.554 -0.070 0.000 3.054 799 T HA 0.355 4.696 4.350 -0.015 0.000 0.255 799 T C 0.413 175.127 174.700 0.023 0.000 1.035 799 T CA -0.103 61.990 62.100 -0.011 0.000 0.941 799 T CB -0.079 68.835 68.868 0.076 0.000 1.026 799 T HN 0.333 nan 8.240 nan 0.000 0.533 800 L N 2.446 123.684 121.223 0.025 0.000 2.614 800 L HA 0.492 4.823 4.340 -0.015 0.000 0.264 800 L C -2.138 174.649 176.870 -0.138 0.000 0.940 800 L CA -0.643 54.120 54.840 -0.128 0.000 0.903 800 L CB 1.772 43.605 42.059 -0.377 0.000 1.306 800 L HN 0.402 nan 8.230 nan 0.000 0.410 801 N N 1.340 119.908 118.700 -0.221 0.000 2.710 801 N HA 0.492 5.222 4.740 -0.015 0.000 0.257 801 N C -1.373 174.034 175.510 -0.172 0.000 1.327 801 N CA -0.520 52.431 53.050 -0.164 0.000 0.861 801 N CB 2.271 40.827 38.487 0.115 0.000 1.532 801 N HN 0.353 nan 8.380 nan 0.000 0.499 802 T N -2.095 112.397 114.554 -0.102 0.000 2.885 802 T HA 0.799 5.140 4.350 -0.015 0.000 0.285 802 T C -0.794 174.013 174.700 0.179 0.000 1.019 802 T CA -0.520 61.541 62.100 -0.065 0.000 1.010 802 T CB 1.174 69.997 68.868 -0.075 0.000 1.022 802 T HN 0.694 nan 8.240 nan 0.000 0.466 803 Y N -1.659 118.619 120.300 -0.037 0.000 2.750 803 Y HA 0.689 5.230 4.550 -0.015 0.000 0.335 803 Y C -0.412 175.483 175.900 -0.007 0.000 1.252 803 Y CA -1.319 56.780 58.100 -0.001 0.000 1.064 803 Y CB 0.420 38.883 38.460 0.006 0.000 1.321 803 Y HN 0.894 nan 8.280 nan 0.000 0.451 804 T N -1.930 112.732 114.554 0.180 0.000 2.927 804 T HA 0.477 4.817 4.350 -0.015 0.000 0.281 804 T C 1.007 175.775 174.700 0.112 0.000 0.998 804 T CA -0.297 61.850 62.100 0.077 0.000 1.019 804 T CB 1.365 70.284 68.868 0.085 0.000 1.061 804 T HN 1.270 nan 8.240 nan 0.000 0.518 805 G N 0.350 109.173 108.800 0.039 0.000 2.776 805 G HA2 -0.070 3.881 3.960 -0.015 0.000 0.209 805 G HA3 -0.070 3.881 3.960 -0.015 0.000 0.209 805 G C 1.286 176.233 174.900 0.079 0.000 1.145 805 G CA 0.231 45.356 45.100 0.042 0.000 0.791 805 G HN 0.886 nan 8.290 nan 0.000 0.530 806 E N 0.390 120.640 120.200 0.083 0.000 2.268 806 E HA -0.099 4.241 4.350 -0.015 0.000 0.195 806 E C 0.630 177.285 176.600 0.092 0.000 0.995 806 E CA 0.577 57.021 56.400 0.074 0.000 0.836 806 E CB -0.083 29.647 29.700 0.050 0.000 0.763 806 E HN 0.457 nan 8.360 nan 0.000 0.491 807 I N 1.252 121.891 120.570 0.115 0.000 2.649 807 I HA 0.153 4.314 4.170 -0.015 0.000 0.275 807 I C -2.246 173.961 176.117 0.151 0.000 1.180 807 I CA -1.836 59.526 61.300 0.104 0.000 1.049 807 I CB 2.261 40.286 38.000 0.043 0.000 1.234 807 I HN -0.250 nan 8.210 nan 0.000 0.506 808 P HA -0.010 nan 4.420 nan 0.000 0.217 808 P C 0.063 177.458 177.300 0.159 0.000 1.150 808 P CA 1.141 64.326 63.100 0.142 0.000 0.832 808 P CB 0.359 31.955 31.700 -0.174 0.000 0.787 809 S N -0.894 114.892 115.700 0.144 0.000 2.570 809 S HA 0.487 4.948 4.470 -0.015 0.000 0.286 809 S C -0.905 173.713 174.600 0.030 0.000 1.099 809 S CA -0.603 57.650 58.200 0.089 0.000 0.913 809 S CB 1.729 65.032 63.200 0.172 0.000 1.085 809 S HN 0.070 nan 8.310 nan 0.000 0.480 810 D N -0.826 119.560 120.400 -0.025 0.000 2.758 810 D HA 0.371 5.002 4.640 -0.015 0.000 0.279 810 D C 0.870 177.150 176.300 -0.035 0.000 1.111 810 D CA -0.540 53.439 54.000 -0.036 0.000 1.109 810 D CB -0.162 40.596 40.800 -0.069 0.000 1.428 810 D HN 0.349 nan 8.370 nan 0.000 0.586 811 S N -1.169 114.510 115.700 -0.034 0.000 2.537 811 S HA -0.136 4.325 4.470 -0.015 0.000 0.240 811 S C 1.483 176.059 174.600 -0.040 0.000 0.981 811 S CA 0.930 59.111 58.200 -0.032 0.000 0.948 811 S CB -0.982 62.203 63.200 -0.024 0.000 0.759 811 S HN 0.563 nan 8.310 nan 0.000 0.531 812 S N 0.165 115.835 115.700 -0.051 0.000 2.593 812 S HA 0.225 4.686 4.470 -0.015 0.000 0.217 812 S C 0.601 175.158 174.600 -0.072 0.000 0.966 812 S CA -0.070 58.095 58.200 -0.059 0.000 0.914 812 S CB -0.187 62.972 63.200 -0.067 0.000 0.776 812 S HN 0.375 nan 8.310 nan 0.000 0.523 813 S N 0.698 116.353 115.700 -0.076 0.000 2.474 813 S HA 0.561 5.022 4.470 -0.015 0.000 0.321 813 S C 0.571 175.091 174.600 -0.132 0.000 1.080 813 S CA -0.852 57.285 58.200 -0.105 0.000 1.106 813 S CB 0.594 63.742 63.200 -0.088 0.000 0.984 813 S HN 0.448 nan 8.310 nan 0.000 0.464 814 L N 4.180 125.295 121.223 -0.181 0.000 2.341 814 L HA 0.227 4.558 4.340 -0.015 0.000 0.214 814 L C 2.262 178.920 176.870 -0.354 0.000 1.115 814 L CA 0.717 55.439 54.840 -0.195 0.000 0.820 814 L CB -0.279 41.691 42.059 -0.147 0.000 0.944 814 L HN 0.791 nan 8.230 nan 0.000 0.452 815 G N -0.924 107.494 108.800 -0.636 0.000 3.233 815 G HA2 0.054 4.005 3.960 -0.015 0.000 0.227 815 G HA3 0.054 4.005 3.960 -0.015 0.000 0.227 815 G C 0.298 174.923 174.900 -0.459 0.000 1.175 815 G CA -0.078 44.319 45.100 -1.172 0.000 0.781 815 G HN 0.178 nan 8.290 nan 0.000 0.542 816 S N -0.305 115.269 115.700 -0.210 0.000 2.462 816 S HA 0.536 4.997 4.470 -0.015 0.000 0.294 816 S C 0.961 175.566 174.600 0.009 0.000 1.144 816 S CA -0.110 58.077 58.200 -0.021 0.000 1.088 816 S CB 1.911 65.137 63.200 0.043 0.000 1.009 816 S HN 0.433 nan 8.310 nan 0.000 0.484 817 T N -0.266 114.319 114.554 0.051 0.000 3.409 817 T HA 0.075 4.416 4.350 -0.015 0.000 0.242 817 T C 1.407 176.142 174.700 0.059 0.000 1.000 817 T CA -0.206 61.922 62.100 0.048 0.000 1.180 817 T CB -0.926 67.976 68.868 0.056 0.000 1.210 817 T HN 0.429 nan 8.240 nan 0.000 0.373 818 Y N 0.988 121.219 120.300 -0.115 0.000 2.181 818 Y HA 0.026 4.567 4.550 -0.016 0.000 0.288 818 Y C 1.799 177.601 175.900 -0.163 0.000 1.146 818 Y CA 1.351 59.333 58.100 -0.197 0.000 1.164 818 Y CB -0.371 37.803 38.460 -0.476 0.000 0.982 818 Y HN 0.386 nan 8.280 nan 0.000 0.515 819 W N 0.667 122.124 121.300 0.261 0.000 2.961 819 W HA 0.017 4.669 4.660 -0.013 0.000 0.240 819 W C 1.830 178.374 176.519 0.043 0.000 1.305 819 W CA 0.124 57.567 57.345 0.163 0.000 1.465 819 W CB 0.111 29.678 29.460 0.179 0.000 1.135 819 W HN -0.042 nan 8.180 nan 0.000 0.688 820 K N 0.067 120.560 120.400 0.156 0.000 2.356 820 K HA 0.010 4.321 4.320 -0.015 0.000 0.195 820 K C 1.803 178.380 176.600 -0.039 0.000 1.037 820 K CA 0.532 56.854 56.287 0.059 0.000 1.014 820 K CB 0.237 32.750 32.500 0.021 0.000 0.815 820 K HN 0.095 nan 8.250 nan 0.000 0.507 821 K N -0.136 120.177 120.400 -0.146 0.000 2.225 821 K HA 0.069 4.380 4.320 -0.015 0.000 0.204 821 K C -0.030 176.285 176.600 -0.476 0.000 1.047 821 K CA 0.330 56.396 56.287 -0.369 0.000 0.970 821 K CB 0.328 32.491 32.500 -0.563 0.000 0.939 821 K HN -0.121 nan 8.250 nan 0.000 0.472 822 Y N 0.912 121.038 120.300 -0.289 0.000 2.519 822 Y HA 0.228 4.769 4.550 -0.016 0.000 0.324 822 Y C 0.206 176.219 175.900 0.187 0.000 1.214 822 Y CA -0.807 57.181 58.100 -0.186 0.000 1.260 822 Y CB 1.165 39.285 38.460 -0.566 0.000 1.311 822 Y HN 0.305 nan 8.280 nan 0.000 0.505 823 N N -1.321 117.652 118.700 0.455 0.000 3.278 823 N HA 0.484 5.214 4.740 -0.015 0.000 0.307 823 N C -1.316 174.443 175.510 0.414 0.000 1.551 823 N CA -0.831 52.477 53.050 0.430 0.000 0.794 823 N CB 1.012 39.631 38.487 0.221 0.000 1.770 823 N HN 0.507 nan 8.380 nan 0.000 0.612 824 L N -0.458 120.900 121.223 0.225 0.000 2.959 824 L HA 0.379 4.710 4.340 -0.015 0.000 0.259 824 L C -0.297 176.683 176.870 0.183 0.000 1.185 824 L CA 0.113 55.085 54.840 0.219 0.000 0.998 824 L CB -0.434 41.672 42.059 0.078 0.000 1.337 824 L HN 1.100 nan 8.230 nan 0.000 0.555 825 T N -2.934 111.674 114.554 0.091 0.000 0.541 825 T HA -0.206 4.135 4.350 -0.015 0.000 0.774 825 T C 0.620 175.293 174.700 -0.045 0.000 0.992 825 T CA 0.486 62.565 62.100 -0.035 0.000 4.077 825 T CB -0.721 68.000 68.868 -0.244 0.000 2.303 825 T HN 0.465 nan 8.240 nan 0.000 0.398 826 N N 0.517 119.175 118.700 -0.069 0.000 2.571 826 N HA 0.002 4.733 4.740 -0.015 0.000 0.189 826 N C 1.049 176.535 175.510 -0.040 0.000 1.154 826 N CA 1.148 54.180 53.050 -0.030 0.000 0.907 826 N CB -0.124 38.352 38.487 -0.018 0.000 0.977 826 N HN 0.694 nan 8.380 nan 0.000 0.449 827 E N -0.338 119.779 120.200 -0.139 0.000 2.489 827 E HA 0.075 4.416 4.350 -0.015 0.000 0.193 827 E C -0.265 176.437 176.600 0.170 0.000 1.057 827 E CA 0.274 56.629 56.400 -0.075 0.000 0.866 827 E CB 0.083 29.565 29.700 -0.362 0.000 0.916 827 E HN 0.288 nan 8.360 nan 0.000 0.500 828 T N 0.839 115.486 114.554 0.155 0.000 2.795 828 T HA 0.354 4.694 4.350 -0.015 0.000 0.282 828 T C -0.024 174.708 174.700 0.052 0.000 0.980 828 T CA -0.273 61.931 62.100 0.174 0.000 1.012 828 T CB 1.581 70.540 68.868 0.152 0.000 0.936 828 T HN -0.202 nan 8.240 nan 0.000 0.457 829 S N 2.847 118.559 115.700 0.019 0.000 2.475 829 S HA 0.637 5.098 4.470 -0.015 0.000 0.298 829 S C -0.325 174.132 174.600 -0.239 0.000 1.119 829 S CA -0.698 57.450 58.200 -0.087 0.000 1.085 829 S CB 0.572 63.731 63.200 -0.068 0.000 1.028 829 S HN 0.513 nan 8.310 nan 0.000 0.489 830 I N 3.099 123.426 120.570 -0.406 0.000 2.509 830 I HA 0.499 4.660 4.170 -0.015 0.000 0.293 830 I C -0.916 174.840 176.117 -0.601 0.000 1.020 830 I CA -0.638 60.308 61.300 -0.590 0.000 1.088 830 I CB 1.718 39.130 38.000 -0.979 0.000 1.267 830 I HN 0.437 nan 8.210 nan 0.000 0.430 831 I N 5.596 125.867 120.570 -0.499 0.000 2.410 831 I HA 0.405 4.565 4.170 -0.015 0.000 0.286 831 I C -0.161 175.742 176.117 -0.357 0.000 1.009 831 I CA -0.554 60.456 61.300 -0.483 0.000 1.111 831 I CB 1.629 39.234 38.000 -0.658 0.000 1.262 831 I HN 0.530 nan 8.210 nan 0.000 0.443 832 R N 6.316 126.672 120.500 -0.240 0.000 2.255 832 R HA 0.633 4.964 4.340 -0.015 0.000 0.326 832 R C -1.605 174.619 176.300 -0.127 0.000 0.986 832 R CA -0.377 55.660 56.100 -0.106 0.000 0.847 832 R CB 1.314 31.655 30.300 0.068 0.000 1.111 832 R HN 0.457 nan 8.270 nan 0.000 0.452 833 V N 3.974 123.841 119.914 -0.077 0.000 2.325 833 V HA 0.251 4.361 4.120 -0.015 0.000 0.280 833 V C -0.029 176.138 176.094 0.121 0.000 1.016 833 V CA -0.523 61.757 62.300 -0.032 0.000 0.818 833 V CB 1.076 32.871 31.823 -0.047 0.000 1.019 833 V HN 0.843 nan 8.190 nan 0.000 0.434 834 S N 4.038 119.748 115.700 0.016 0.000 2.738 834 S HA 0.504 4.965 4.470 -0.015 0.000 0.284 834 S C 0.147 174.524 174.600 -0.371 0.000 1.146 834 S CA -0.775 57.329 58.200 -0.160 0.000 0.997 834 S CB 0.947 64.064 63.200 -0.138 0.000 1.081 834 S HN 0.908 nan 8.310 nan 0.000 0.553 835 N N 0.507 118.782 118.700 -0.709 0.000 2.434 835 N HA 0.238 4.969 4.740 -0.015 0.000 0.266 835 N C -0.219 175.231 175.510 -0.101 0.000 1.223 835 N CA -0.476 52.368 53.050 -0.344 0.000 0.972 835 N CB 0.609 38.911 38.487 -0.307 0.000 1.207 835 N HN 0.583 nan 8.380 nan 0.000 0.525 836 S N -1.285 114.425 115.700 0.017 0.000 2.713 836 S HA 0.517 4.977 4.470 -0.015 0.000 0.277 836 S C 1.411 176.005 174.600 -0.009 0.000 1.168 836 S CA -0.281 57.949 58.200 0.050 0.000 0.994 836 S CB 0.801 64.072 63.200 0.117 0.000 1.054 836 S HN 0.805 nan 8.310 nan 0.000 0.555 837 A N 0.913 123.717 122.820 -0.027 0.000 1.903 837 A HA -0.078 4.232 4.320 -0.015 0.000 0.219 837 A C 1.672 179.171 177.584 -0.142 0.000 1.191 837 A CA 1.385 53.374 52.037 -0.079 0.000 0.638 837 A CB -0.605 18.350 19.000 -0.075 0.000 0.823 837 A HN 0.816 nan 8.150 nan 0.000 0.451 838 R N -1.825 118.610 120.500 -0.109 0.000 2.718 838 R HA 0.443 4.773 4.340 -0.015 0.000 0.307 838 R C 0.073 176.471 176.300 0.164 0.000 1.244 838 R CA 0.332 56.311 56.100 -0.203 0.000 1.348 838 R CB 0.851 31.015 30.300 -0.227 0.000 1.304 838 R HN 0.581 nan 8.270 nan 0.000 0.663 839 G N -0.138 108.787 108.800 0.209 0.000 2.364 839 G HA2 0.541 4.492 3.960 -0.015 0.000 0.286 839 G HA3 0.541 4.492 3.960 -0.015 0.000 0.286 839 G C -1.840 173.170 174.900 0.184 0.000 1.241 839 G CA -0.154 45.093 45.100 0.245 0.000 0.887 839 G HN 0.216 nan 8.290 nan 0.000 0.484 840 A N -0.432 122.484 122.820 0.159 0.000 2.374 840 A HA 0.838 5.148 4.320 -0.015 0.000 0.317 840 A C -0.830 176.878 177.584 0.207 0.000 1.094 840 A CA -0.679 51.457 52.037 0.165 0.000 0.765 840 A CB 1.493 20.584 19.000 0.150 0.000 1.268 840 A HN 0.517 nan 8.150 nan 0.000 0.438 841 N N -0.213 118.619 118.700 0.220 0.000 2.319 841 N HA 0.768 5.499 4.740 -0.015 0.000 0.305 841 N C -0.286 175.352 175.510 0.212 0.000 1.103 841 N CA 0.031 53.262 53.050 0.301 0.000 0.815 841 N CB 2.163 40.819 38.487 0.283 0.000 1.288 841 N HN 1.010 nan 8.380 nan 0.000 0.493 842 G N -0.157 108.769 108.800 0.211 0.000 2.704 842 G HA2 0.681 4.632 3.960 -0.015 0.000 0.293 842 G HA3 0.681 4.632 3.960 -0.015 0.000 0.293 842 G C -1.093 173.876 174.900 0.116 0.000 1.421 842 G CA -0.630 44.555 45.100 0.143 0.000 0.870 842 G HN 0.557 nan 8.290 nan 0.000 0.492 843 I N -2.187 118.415 120.570 0.054 0.000 2.934 843 I HA 0.883 5.044 4.170 -0.015 0.000 0.306 843 I C -1.073 175.028 176.117 -0.027 0.000 1.110 843 I CA -1.297 60.024 61.300 0.036 0.000 1.019 843 I CB 2.842 40.775 38.000 -0.111 0.000 1.227 843 I HN 0.480 nan 8.210 nan 0.000 0.434 844 K N 4.831 125.201 120.400 -0.051 0.000 2.507 844 K HA 0.645 4.956 4.320 -0.015 0.000 0.252 844 K C -2.165 174.385 176.600 -0.082 0.000 0.943 844 K CA -0.605 55.527 56.287 -0.258 0.000 0.808 844 K CB 2.386 34.696 32.500 -0.316 0.000 1.142 844 K HN 0.857 nan 8.250 nan 0.000 0.426 845 I N 3.050 123.570 120.570 -0.083 0.000 2.582 845 I HA 0.496 4.657 4.170 -0.015 0.000 0.292 845 I C -0.964 175.148 176.117 -0.009 0.000 1.066 845 I CA -0.682 60.621 61.300 0.006 0.000 1.053 845 I CB 1.935 39.873 38.000 -0.104 0.000 1.241 845 I HN 0.847 nan 8.210 nan 0.000 0.421 846 A N 6.175 128.944 122.820 -0.084 0.000 2.401 846 A HA 0.356 4.667 4.320 -0.015 0.000 0.259 846 A C 0.616 178.059 177.584 -0.234 0.000 1.103 846 A CA -0.339 51.423 52.037 -0.459 0.000 0.789 846 A CB 0.693 19.377 19.000 -0.527 0.000 1.035 846 A HN 0.859 nan 8.150 nan 0.000 0.491 847 L N 1.333 122.417 121.223 -0.231 0.000 2.079 847 L HA -0.143 4.188 4.340 -0.015 0.000 0.210 847 L C 2.128 178.953 176.870 -0.076 0.000 1.081 847 L CA 1.671 56.443 54.840 -0.115 0.000 0.752 847 L CB -0.376 41.635 42.059 -0.081 0.000 0.896 847 L HN 0.707 nan 8.230 nan 0.000 0.433 848 E N -0.324 119.817 120.200 -0.098 0.000 2.472 848 E HA -0.148 4.193 4.350 -0.015 0.000 0.200 848 E C 1.843 178.447 176.600 0.007 0.000 1.046 848 E CA 0.304 56.678 56.400 -0.042 0.000 0.871 848 E CB -0.041 29.627 29.700 -0.053 0.000 0.806 848 E HN 0.486 nan 8.360 nan 0.000 0.533 849 E N 0.185 120.394 120.200 0.014 0.000 2.358 849 E HA -0.012 4.329 4.350 -0.015 0.000 0.195 849 E C 0.423 177.131 176.600 0.180 0.000 1.010 849 E CA 0.086 56.542 56.400 0.092 0.000 0.856 849 E CB 0.328 30.076 29.700 0.081 0.000 0.795 849 E HN 0.019 nan 8.360 nan 0.000 0.504 850 V N 2.403 122.393 119.914 0.127 0.000 2.572 850 V HA -0.004 4.107 4.120 -0.015 0.000 0.291 850 V C 0.468 176.670 176.094 0.180 0.000 1.039 850 V CA 0.220 62.642 62.300 0.202 0.000 1.055 850 V CB 0.883 32.762 31.823 0.093 0.000 0.969 850 V HN 0.061 nan 8.190 nan 0.000 0.482 851 Q N 2.122 122.044 119.800 0.203 0.000 2.235 851 Q HA 0.413 4.744 4.340 -0.015 0.000 0.256 851 Q C -0.270 175.732 176.000 0.005 0.000 0.951 851 Q CA -0.730 55.078 55.803 0.009 0.000 0.890 851 Q CB 2.043 30.649 28.738 -0.220 0.000 1.279 851 Q HN 0.775 nan 8.270 nan 0.000 0.444 852 E N 0.123 120.318 120.200 -0.009 0.000 2.414 852 E HA 0.148 4.489 4.350 -0.015 0.000 0.263 852 E C 0.634 177.237 176.600 0.005 0.000 1.000 852 E CA 1.459 57.858 56.400 -0.001 0.000 0.914 852 E CB 0.133 29.831 29.700 -0.004 0.000 0.948 852 E HN 0.742 nan 8.360 nan 0.000 0.444 853 G N 4.121 112.935 108.800 0.023 0.000 2.184 853 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.264 853 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.264 853 G C 0.074 175.085 174.900 0.185 0.000 0.975 853 G CA 0.578 45.735 45.100 0.094 0.000 0.642 853 G HN 0.499 nan 8.290 nan 0.000 0.536 854 K N 1.248 121.715 120.400 0.112 0.000 2.842 854 K HA 0.289 4.600 4.320 -0.015 0.000 0.176 854 K C -2.608 174.131 176.600 0.232 0.000 1.080 854 K CA -1.542 54.855 56.287 0.184 0.000 0.954 854 K CB 2.330 34.819 32.500 -0.018 0.000 1.203 854 K HN 0.226 nan 8.250 nan 0.000 0.611 855 P HA 0.014 nan 4.420 nan 0.000 0.269 855 P C -0.272 177.063 177.300 0.058 0.000 1.209 855 P CA -0.174 62.960 63.100 0.057 0.000 0.776 855 P CB 1.209 32.884 31.700 -0.042 0.000 0.876 856 V N 4.152 124.056 119.914 -0.017 0.000 2.555 856 V HA 0.437 4.548 4.120 -0.015 0.000 0.302 856 V C 0.446 176.455 176.094 -0.142 0.000 1.038 856 V CA -0.642 61.596 62.300 -0.103 0.000 0.887 856 V CB 1.703 33.431 31.823 -0.159 0.000 0.991 856 V HN 0.392 nan 8.190 nan 0.000 0.434 857 I N 5.168 125.620 120.570 -0.196 0.000 2.436 857 I HA 0.503 4.664 4.170 -0.015 0.000 0.289 857 I C -0.759 175.202 176.117 -0.261 0.000 1.010 857 I CA -0.461 60.715 61.300 -0.206 0.000 1.098 857 I CB 2.079 39.952 38.000 -0.212 0.000 1.266 857 I HN 0.421 nan 8.210 nan 0.000 0.434 858 I N 5.019 125.449 120.570 -0.234 0.000 2.312 858 I HA 0.275 4.436 4.170 -0.015 0.000 0.290 858 I C 0.248 176.250 176.117 -0.192 0.000 1.008 858 I CA -0.123 61.023 61.300 -0.257 0.000 1.226 858 I CB 1.637 39.484 38.000 -0.255 0.000 1.371 858 I HN 0.511 nan 8.210 nan 0.000 0.468 859 T N 2.840 117.285 114.554 -0.181 0.000 2.918 859 T HA 0.303 4.643 4.350 -0.015 0.000 0.286 859 T C 0.747 175.401 174.700 -0.076 0.000 1.026 859 T CA -0.401 61.629 62.100 -0.115 0.000 1.031 859 T CB 1.595 70.404 68.868 -0.097 0.000 1.046 859 T HN 0.547 nan 8.240 nan 0.000 0.479 860 S N 2.119 117.784 115.700 -0.059 0.000 2.535 860 S HA 0.453 4.914 4.470 -0.015 0.000 0.214 860 S C 1.134 175.775 174.600 0.068 0.000 0.980 860 S CA 0.174 58.359 58.200 -0.025 0.000 0.907 860 S CB -0.411 62.648 63.200 -0.235 0.000 0.790 860 S HN 1.360 nan 8.310 nan 0.000 0.510 861 G N 2.216 111.032 108.800 0.027 0.000 2.553 861 G HA2 -0.234 3.716 3.960 -0.015 0.000 0.242 861 G HA3 -0.234 3.716 3.960 -0.015 0.000 0.242 861 G C -0.758 174.155 174.900 0.022 0.000 1.277 861 G CA -0.590 44.528 45.100 0.030 0.000 0.910 861 G HN 0.468 nan 8.290 nan 0.000 0.576 862 N N 0.237 118.936 118.700 -0.001 0.000 2.472 862 N HA 0.560 5.291 4.740 -0.015 0.000 0.277 862 N C 0.005 175.540 175.510 0.042 0.000 1.081 862 N CA -0.383 52.665 53.050 -0.004 0.000 0.973 862 N CB 1.199 39.600 38.487 -0.143 0.000 1.105 862 N HN 0.575 nan 8.380 nan 0.000 0.470 863 L N 1.422 122.634 121.223 -0.019 0.000 2.292 863 L HA 0.394 4.725 4.340 -0.015 0.000 0.284 863 L C 0.319 177.166 176.870 -0.039 0.000 1.065 863 L CA -0.431 54.325 54.840 -0.140 0.000 0.806 863 L CB 1.127 42.778 42.059 -0.680 0.000 1.175 863 L HN 0.674 nan 8.230 nan 0.000 0.431 864 S N 0.049 115.819 115.700 0.117 0.000 2.740 864 S HA 0.530 4.991 4.470 -0.015 0.000 0.244 864 S C 0.622 175.429 174.600 0.345 0.000 1.101 864 S CA 0.038 58.407 58.200 0.282 0.000 1.123 864 S CB 0.928 64.284 63.200 0.261 0.000 1.012 864 S HN 1.044 nan 8.310 nan 0.000 0.491 865 G N -0.047 108.910 108.800 0.260 0.000 2.380 865 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.197 865 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.197 865 G C 0.349 175.395 174.900 0.244 0.000 1.001 865 G CA -0.196 45.062 45.100 0.265 0.000 0.668 865 G HN 0.658 nan 8.290 nan 0.000 0.483 866 C N 1.478 120.948 119.300 0.284 0.000 2.633 866 C HA 0.709 5.160 4.460 -0.015 0.000 0.345 866 C C 0.965 176.144 174.990 0.315 0.000 1.384 866 C CA 0.471 59.673 59.018 0.308 0.000 2.418 866 C CB 0.918 28.896 27.740 0.397 0.000 2.425 866 C HN 0.488 nan 8.230 nan 0.000 0.705 867 T N 0.923 115.651 114.554 0.289 0.000 2.841 867 T HA 0.610 4.951 4.350 -0.015 0.000 0.283 867 T C -0.180 174.586 174.700 0.110 0.000 1.000 867 T CA -0.235 61.998 62.100 0.222 0.000 0.977 867 T CB 1.497 70.482 68.868 0.196 0.000 0.979 867 T HN 0.888 nan 8.240 nan 0.000 0.446 868 T N 0.438 114.995 114.554 0.006 0.000 2.908 868 T HA 0.842 5.183 4.350 -0.015 0.000 0.290 868 T C -0.672 174.018 174.700 -0.016 0.000 1.034 868 T CA -0.798 61.248 62.100 -0.090 0.000 1.010 868 T CB 0.826 69.548 68.868 -0.243 0.000 1.068 868 T HN 0.421 nan 8.240 nan 0.000 0.481 869 I N 1.618 122.169 120.570 -0.032 0.000 2.533 869 I HA 0.557 4.718 4.170 -0.015 0.000 0.290 869 I C -0.999 175.065 176.117 -0.088 0.000 1.056 869 I CA -1.104 60.167 61.300 -0.047 0.000 1.057 869 I CB 2.545 40.511 38.000 -0.056 0.000 1.240 869 I HN 0.484 nan 8.210 nan 0.000 0.423 870 V N 4.868 124.723 119.914 -0.097 0.000 2.487 870 V HA 0.930 5.041 4.120 -0.015 0.000 0.298 870 V C -0.214 175.729 176.094 -0.251 0.000 1.028 870 V CA -0.401 61.777 62.300 -0.205 0.000 0.860 870 V CB 1.520 33.203 31.823 -0.233 0.000 0.991 870 V HN 0.861 nan 8.190 nan 0.000 0.427 871 A N 4.739 127.368 122.820 -0.320 0.000 2.587 871 A HA 0.947 5.258 4.320 -0.015 0.000 0.293 871 A C -0.932 176.631 177.584 -0.035 0.000 1.087 871 A CA -0.862 51.054 52.037 -0.202 0.000 0.692 871 A CB 2.107 20.817 19.000 -0.482 0.000 1.291 871 A HN 0.798 nan 8.150 nan 0.000 0.407 872 R N 0.712 121.330 120.500 0.197 0.000 2.670 872 R HA 0.739 5.070 4.340 -0.015 0.000 0.289 872 R C -1.215 175.333 176.300 0.413 0.000 0.965 872 R CA -0.505 55.778 56.100 0.307 0.000 0.899 872 R CB 1.496 31.963 30.300 0.277 0.000 1.173 872 R HN 0.749 nan 8.270 nan 0.000 0.456 873 K N 3.200 123.860 120.400 0.433 0.000 2.589 873 K HA 0.082 4.393 4.320 -0.015 0.000 0.253 873 K C -1.271 175.516 176.600 0.312 0.000 0.974 873 K CA -0.349 56.113 56.287 0.292 0.000 0.835 873 K CB 1.264 33.834 32.500 0.116 0.000 1.272 873 K HN 0.828 nan 8.250 nan 0.000 0.444 874 E N 2.324 122.644 120.200 0.199 0.000 2.183 874 E HA -0.275 4.065 4.350 -0.015 0.000 0.196 874 E C 0.492 177.248 176.600 0.261 0.000 1.364 874 E CA 1.081 57.599 56.400 0.197 0.000 0.700 874 E CB -1.315 28.487 29.700 0.170 0.000 1.106 874 E HN 1.093 nan 8.360 nan 0.000 0.347 875 G N -0.886 108.012 108.800 0.163 0.000 2.162 875 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.260 875 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.260 875 G C -0.333 174.487 174.900 -0.134 0.000 0.976 875 G CA 0.579 45.686 45.100 0.013 0.000 0.655 875 G HN 0.383 nan 8.290 nan 0.000 0.533 876 Y N -0.631 119.720 120.300 0.086 0.000 2.499 876 Y HA 0.715 5.251 4.550 -0.023 0.000 0.347 876 Y C 0.223 176.131 175.900 0.012 0.000 0.987 876 Y CA -1.427 56.670 58.100 -0.005 0.000 1.044 876 Y CB 1.535 39.939 38.460 -0.093 0.000 1.245 876 Y HN 0.005 nan 8.280 nan 0.000 0.461 877 I N 3.284 123.864 120.570 0.016 0.000 2.377 877 I HA 0.256 4.417 4.170 -0.015 0.000 0.293 877 I C -1.045 174.986 176.117 -0.143 0.000 0.987 877 I CA -1.359 59.920 61.300 -0.035 0.000 1.185 877 I CB 0.862 38.775 38.000 -0.145 0.000 1.341 877 I HN 0.540 nan 8.210 nan 0.000 0.455 878 Y N 4.622 124.888 120.300 -0.056 0.000 2.393 878 Y HA 0.528 5.069 4.550 -0.014 0.000 0.341 878 Y C 0.232 176.040 175.900 -0.154 0.000 0.988 878 Y CA -0.833 57.234 58.100 -0.056 0.000 1.078 878 Y CB 1.807 40.257 38.460 -0.017 0.000 1.203 878 Y HN 0.397 nan 8.280 nan 0.000 0.453 879 K N 2.378 122.779 120.400 0.002 0.000 2.541 879 K HA 0.767 5.077 4.320 -0.015 0.000 0.250 879 K C -2.083 174.517 176.600 0.001 0.000 0.950 879 K CA -0.509 55.744 56.287 -0.056 0.000 0.805 879 K CB 1.436 33.862 32.500 -0.123 0.000 1.166 879 K HN 0.518 nan 8.250 nan 0.000 0.430 880 V N 3.419 123.342 119.914 0.015 0.000 2.680 880 V HA 0.394 4.504 4.120 -0.015 0.000 0.309 880 V C -0.993 175.173 176.094 0.119 0.000 1.052 880 V CA -0.830 61.517 62.300 0.078 0.000 0.908 880 V CB 1.729 33.597 31.823 0.075 0.000 1.001 880 V HN 0.839 nan 8.190 nan 0.000 0.431 881 H N 1.539 120.636 119.070 0.045 0.000 2.823 881 H HA 0.621 5.168 4.556 -0.016 0.000 0.332 881 H C -0.910 174.470 175.328 0.086 0.000 0.980 881 H CA -0.152 55.927 56.048 0.052 0.000 1.286 881 H CB 1.736 31.515 29.762 0.029 0.000 1.541 881 H HN 0.715 nan 8.280 nan 0.000 0.521 882 T N 3.077 117.844 114.554 0.355 0.000 2.907 882 T HA 0.727 5.068 4.350 -0.015 0.000 0.292 882 T C -0.315 174.540 174.700 0.258 0.000 1.043 882 T CA 0.309 62.547 62.100 0.231 0.000 1.003 882 T CB 1.591 70.561 68.868 0.170 0.000 1.084 882 T HN 0.976 nan 8.240 nan 0.000 0.483 883 G N 0.931 109.888 108.800 0.263 0.000 2.351 883 G HA2 0.432 4.382 3.960 -0.015 0.000 0.279 883 G HA3 0.432 4.382 3.960 -0.015 0.000 0.279 883 G C -1.032 174.016 174.900 0.246 0.000 1.297 883 G CA 0.107 45.391 45.100 0.306 0.000 0.886 883 G HN 0.875 nan 8.290 nan 0.000 0.493 884 T N -1.286 113.318 114.554 0.084 0.000 2.912 884 T HA 0.574 4.915 4.350 -0.015 0.000 0.299 884 T C 1.472 176.115 174.700 -0.094 0.000 1.052 884 T CA 1.011 63.008 62.100 -0.172 0.000 0.996 884 T CB 1.382 69.920 68.868 -0.550 0.000 1.070 884 T HN 1.457 nan 8.240 nan 0.000 0.465 885 T N 1.330 115.815 114.554 -0.116 0.000 3.014 885 T HA 0.216 4.557 4.350 -0.015 0.000 0.263 885 T C 0.966 175.626 174.700 -0.068 0.000 1.078 885 T CA 0.444 62.500 62.100 -0.074 0.000 1.135 885 T CB 0.013 68.833 68.868 -0.080 0.000 0.895 885 T HN 0.539 nan 8.240 nan 0.000 0.480 886 K N 0.934 121.270 120.400 -0.107 0.000 2.318 886 K HA 0.345 4.656 4.320 -0.015 0.000 0.243 886 K C -0.153 176.412 176.600 -0.058 0.000 1.047 886 K CA -0.475 55.762 56.287 -0.084 0.000 0.937 886 K CB 0.574 33.007 32.500 -0.112 0.000 1.225 886 K HN -0.022 nan 8.250 nan 0.000 0.506 887 S N 1.485 117.164 115.700 -0.035 0.000 2.704 887 S HA 0.237 4.698 4.470 -0.015 0.000 0.241 887 S C -0.368 174.233 174.600 0.003 0.000 1.264 887 S CA -0.422 57.777 58.200 -0.003 0.000 1.236 887 S CB -0.447 62.758 63.200 0.009 0.000 0.928 887 S HN 0.336 nan 8.310 nan 0.000 0.492 888 L N 2.800 124.011 121.223 -0.019 0.000 2.462 888 L HA 0.284 4.615 4.340 -0.015 0.000 0.283 888 L C 0.817 177.751 176.870 0.106 0.000 1.166 888 L CA -0.592 54.261 54.840 0.021 0.000 0.964 888 L CB -0.254 41.775 42.059 -0.050 0.000 1.294 888 L HN 0.326 nan 8.230 nan 0.000 0.449 889 A N 2.688 125.559 122.820 0.085 0.000 2.566 889 A HA 0.372 4.682 4.320 -0.015 0.000 0.245 889 A C 1.421 179.073 177.584 0.114 0.000 1.056 889 A CA 0.694 52.786 52.037 0.092 0.000 0.757 889 A CB -0.116 18.921 19.000 0.062 0.000 0.979 889 A HN 1.078 nan 8.150 nan 0.000 0.508 890 G N 1.480 110.353 108.800 0.121 0.000 2.179 890 G HA2 -0.350 3.601 3.960 -0.015 0.000 0.260 890 G HA3 -0.350 3.601 3.960 -0.015 0.000 0.260 890 G C 0.699 175.669 174.900 0.117 0.000 0.977 890 G CA 0.909 46.069 45.100 0.101 0.000 0.641 890 G HN 1.348 nan 8.290 nan 0.000 0.533 891 F N 1.856 121.824 119.950 0.031 0.000 2.084 891 F HA -0.019 4.499 4.527 -0.016 0.000 0.296 891 F C 2.683 178.504 175.800 0.035 0.000 1.111 891 F CA 2.783 60.799 58.000 0.026 0.000 1.224 891 F CB -0.462 38.553 39.000 0.026 0.000 0.991 891 F HN 0.131 nan 8.300 nan 0.000 0.471 892 T N -0.192 114.481 114.554 0.198 0.000 2.699 892 T HA -0.223 4.118 4.350 -0.015 0.000 0.268 892 T C 2.030 176.718 174.700 -0.020 0.000 1.036 892 T CA 1.858 64.022 62.100 0.108 0.000 1.147 892 T CB -0.753 68.245 68.868 0.216 0.000 0.862 892 T HN 0.462 nan 8.240 nan 0.000 0.446 893 S N 0.749 116.450 115.700 0.001 0.000 2.603 893 S HA 0.012 4.473 4.470 -0.015 0.000 0.220 893 S C 1.672 176.232 174.600 -0.068 0.000 0.967 893 S CA 0.891 59.088 58.200 -0.006 0.000 0.920 893 S CB -0.434 62.787 63.200 0.035 0.000 0.773 893 S HN 0.741 nan 8.310 nan 0.000 0.529 894 T N -1.885 112.577 114.554 -0.155 0.000 3.426 894 T HA 0.143 4.484 4.350 -0.015 0.000 0.195 894 T C 1.681 176.197 174.700 -0.308 0.000 0.963 894 T CA 0.708 62.694 62.100 -0.189 0.000 1.154 894 T CB -0.945 67.836 68.868 -0.144 0.000 1.377 894 T HN 0.085 nan 8.240 nan 0.000 0.342 895 T N 1.815 116.085 114.554 -0.474 0.000 2.803 895 T HA 0.070 4.411 4.350 -0.015 0.000 0.269 895 T C 2.151 176.457 174.700 -0.657 0.000 1.052 895 T CA 1.544 63.297 62.100 -0.578 0.000 1.136 895 T CB -1.096 67.348 68.868 -0.707 0.000 0.864 895 T HN 0.637 nan 8.240 nan 0.000 0.467 896 G N 0.905 109.190 108.800 -0.858 0.000 2.422 896 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.218 896 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.218 896 G C 1.671 176.477 174.900 -0.156 0.000 1.146 896 G CA 0.711 45.572 45.100 -0.398 0.000 0.769 896 G HN 0.445 nan 8.290 nan 0.000 0.547 897 V N 0.704 120.523 119.914 -0.159 0.000 2.358 897 V HA -0.133 3.977 4.120 -0.015 0.000 0.246 897 V C 2.669 178.713 176.094 -0.083 0.000 1.047 897 V CA 2.211 64.468 62.300 -0.071 0.000 1.035 897 V CB -0.345 31.452 31.823 -0.043 0.000 0.658 897 V HN 0.454 nan 8.190 nan 0.000 0.452 898 K N 0.035 120.344 120.400 -0.151 0.000 2.063 898 K HA -0.228 4.082 4.320 -0.015 0.000 0.208 898 K C 2.254 178.820 176.600 -0.057 0.000 1.048 898 K CA 1.401 57.606 56.287 -0.136 0.000 0.928 898 K CB -0.058 32.348 32.500 -0.157 0.000 0.713 898 K HN 0.265 nan 8.250 nan 0.000 0.442 899 K N 0.204 120.579 120.400 -0.042 0.000 2.097 899 K HA -0.091 4.219 4.320 -0.015 0.000 0.205 899 K C 2.142 178.774 176.600 0.054 0.000 1.050 899 K CA 1.272 57.577 56.287 0.030 0.000 0.938 899 K CB -0.340 32.193 32.500 0.054 0.000 0.718 899 K HN 0.264 nan 8.250 nan 0.000 0.442 900 A N 1.164 124.002 122.820 0.031 0.000 1.898 900 A HA -0.096 4.214 4.320 -0.015 0.000 0.216 900 A C 2.503 180.090 177.584 0.006 0.000 1.181 900 A CA 1.410 53.474 52.037 0.044 0.000 0.620 900 A CB -0.579 18.445 19.000 0.041 0.000 0.819 900 A HN 0.058 nan 8.150 nan 0.000 0.442 901 V N 0.165 120.036 119.914 -0.073 0.000 2.427 901 V HA -0.243 3.868 4.120 -0.015 0.000 0.248 901 V C 2.350 178.369 176.094 -0.126 0.000 1.051 901 V CA 2.143 64.292 62.300 -0.253 0.000 1.048 901 V CB -0.858 30.745 31.823 -0.368 0.000 0.666 901 V HN 0.626 nan 8.190 nan 0.000 0.456 902 E N -0.065 120.127 120.200 -0.013 0.000 2.077 902 E HA -0.180 4.161 4.350 -0.015 0.000 0.193 902 E C 2.279 178.944 176.600 0.109 0.000 0.989 902 E CA 1.462 57.903 56.400 0.068 0.000 0.800 902 E CB -0.222 29.592 29.700 0.191 0.000 0.746 902 E HN 0.438 nan 8.360 nan 0.000 0.452 903 V N 1.413 121.404 119.914 0.129 0.000 2.343 903 V HA -0.245 3.866 4.120 -0.015 0.000 0.247 903 V C 2.282 178.476 176.094 0.167 0.000 1.051 903 V CA 1.425 63.821 62.300 0.159 0.000 1.036 903 V CB -0.357 31.567 31.823 0.167 0.000 0.654 903 V HN 0.256 nan 8.190 nan 0.000 0.451 904 L N -0.573 120.746 121.223 0.160 0.000 2.083 904 L HA -0.143 4.188 4.340 -0.015 0.000 0.209 904 L C 2.736 179.756 176.870 0.250 0.000 1.083 904 L CA 1.338 56.325 54.840 0.245 0.000 0.752 904 L CB -0.598 41.650 42.059 0.315 0.000 0.899 904 L HN 0.320 nan 8.230 nan 0.000 0.433 905 E N 0.244 120.554 120.200 0.183 0.000 2.077 905 E HA -0.186 4.155 4.350 -0.015 0.000 0.193 905 E C 2.355 179.012 176.600 0.095 0.000 0.989 905 E CA 1.167 57.652 56.400 0.142 0.000 0.800 905 E CB -0.259 29.493 29.700 0.086 0.000 0.746 905 E HN 0.491 nan 8.360 nan 0.000 0.452 906 L N 0.385 121.660 121.223 0.087 0.000 2.083 906 L HA -0.153 4.178 4.340 -0.015 0.000 0.209 906 L C 2.440 179.364 176.870 0.091 0.000 1.083 906 L CA 0.786 55.663 54.840 0.061 0.000 0.752 906 L CB -0.345 41.752 42.059 0.063 0.000 0.899 906 L HN 0.090 nan 8.230 nan 0.000 0.433 907 L N -0.639 120.679 121.223 0.159 0.000 2.492 907 L HA -0.027 4.304 4.340 -0.015 0.000 0.223 907 L C 1.350 178.365 176.870 0.241 0.000 1.132 907 L CA 0.677 55.647 54.840 0.217 0.000 0.850 907 L CB -0.398 41.873 42.059 0.353 0.000 0.966 907 L HN 0.345 nan 8.230 nan 0.000 0.454 908 T N -4.090 110.557 114.554 0.156 0.000 3.268 908 T HA 0.200 4.541 4.350 -0.015 0.000 0.258 908 T C 0.423 175.131 174.700 0.013 0.000 0.966 908 T CA -0.612 61.527 62.100 0.065 0.000 0.952 908 T CB 0.163 69.000 68.868 -0.050 0.000 1.132 908 T HN 0.019 nan 8.240 nan 0.000 0.536 909 K N -0.191 120.220 120.400 0.019 0.000 3.129 909 K HA -0.167 4.144 4.320 -0.015 0.000 0.273 909 K C -0.210 176.387 176.600 -0.007 0.000 1.123 909 K CA 0.952 57.238 56.287 -0.001 0.000 0.800 909 K CB -1.693 30.798 32.500 -0.015 0.000 1.238 909 K HN 0.704 nan 8.250 nan 0.000 0.492 910 E N 1.015 121.216 120.200 0.001 0.000 2.256 910 E HA 0.250 4.591 4.350 -0.015 0.000 0.243 910 E C -1.542 175.041 176.600 -0.028 0.000 0.925 910 E CA -2.275 54.120 56.400 -0.009 0.000 0.748 910 E CB 1.001 30.706 29.700 0.009 0.000 1.206 910 E HN -0.048 nan 8.360 nan 0.000 0.428 911 P HA -0.029 nan 4.420 nan 0.000 0.226 911 P C 0.141 177.371 177.300 -0.116 0.000 1.153 911 P CA 0.722 63.779 63.100 -0.073 0.000 0.777 911 P CB 0.421 32.086 31.700 -0.059 0.000 0.794 912 I N 2.469 122.982 120.570 -0.096 0.000 2.778 912 I HA 0.258 4.418 4.170 -0.015 0.000 0.285 912 I C -2.323 173.737 176.117 -0.095 0.000 1.236 912 I CA -2.434 58.796 61.300 -0.117 0.000 1.089 912 I CB 1.284 39.234 38.000 -0.084 0.000 1.601 912 I HN -0.177 nan 8.210 nan 0.000 0.573 913 P HA 0.154 nan 4.420 nan 0.000 0.271 913 P C -0.604 176.663 177.300 -0.055 0.000 1.216 913 P CA -0.213 62.850 63.100 -0.062 0.000 0.771 913 P CB 0.790 32.455 31.700 -0.058 0.000 0.864 914 R N 2.232 122.724 120.500 -0.013 0.000 2.494 914 R HA 0.359 4.690 4.340 -0.015 0.000 0.284 914 R C -0.871 175.439 176.300 0.016 0.000 1.525 914 R CA -0.609 55.488 56.100 -0.005 0.000 1.460 914 R CB 1.165 31.464 30.300 -0.001 0.000 1.134 914 R HN 0.249 nan 8.270 nan 0.000 0.592 915 V N 3.048 122.961 119.914 -0.002 0.000 2.240 915 V HA 0.170 4.281 4.120 -0.015 0.000 0.265 915 V C 0.503 176.546 176.094 -0.085 0.000 1.073 915 V CA -0.292 61.992 62.300 -0.026 0.000 0.857 915 V CB 0.977 32.765 31.823 -0.058 0.000 1.114 915 V HN 0.583 nan 8.190 nan 0.000 0.469 916 E N 2.213 122.372 120.200 -0.067 0.000 2.498 916 E HA 0.221 4.562 4.350 -0.015 0.000 0.203 916 E C 1.292 177.825 176.600 -0.111 0.000 1.013 916 E CA 0.217 56.571 56.400 -0.078 0.000 0.927 916 E CB 1.167 30.847 29.700 -0.032 0.000 1.012 916 E HN 0.682 nan 8.360 nan 0.000 0.482 917 G N 1.488 110.195 108.800 -0.155 0.000 2.525 917 G HA2 0.247 4.198 3.960 -0.015 0.000 0.276 917 G HA3 0.247 4.198 3.960 -0.015 0.000 0.276 917 G C 0.242 174.998 174.900 -0.240 0.000 1.388 917 G CA -0.562 44.448 45.100 -0.149 0.000 1.050 917 G HN -0.019 nan 8.290 nan 0.000 0.520 918 I N 1.143 121.609 120.570 -0.173 0.000 2.452 918 I HA 0.146 4.307 4.170 -0.015 0.000 0.287 918 I C 0.347 176.305 176.117 -0.265 0.000 1.079 918 I CA -0.208 60.997 61.300 -0.158 0.000 1.387 918 I CB 0.811 38.778 38.000 -0.055 0.000 1.404 918 I HN 0.165 nan 8.210 nan 0.000 0.522 919 M N 5.832 125.269 119.600 -0.271 0.000 2.277 919 M HA 0.426 4.897 4.480 -0.015 0.000 0.350 919 M C 0.269 176.506 176.300 -0.104 0.000 1.180 919 M CA -0.063 55.067 55.300 -0.283 0.000 1.103 919 M CB 1.308 33.736 32.600 -0.287 0.000 1.577 919 M HN 0.773 nan 8.290 nan 0.000 0.459 920 S N 1.289 116.979 115.700 -0.016 0.000 2.643 920 S HA 0.380 4.841 4.470 -0.015 0.000 0.266 920 S C 0.019 174.652 174.600 0.055 0.000 1.130 920 S CA -0.899 57.313 58.200 0.021 0.000 0.817 920 S CB 0.836 64.059 63.200 0.039 0.000 1.107 920 S HN 0.581 nan 8.310 nan 0.000 0.471 921 N N 0.968 119.676 118.700 0.013 0.000 2.381 921 N HA -0.025 4.706 4.740 -0.015 0.000 0.182 921 N C 0.772 176.269 175.510 -0.023 0.000 1.025 921 N CA 1.219 54.247 53.050 -0.036 0.000 0.888 921 N CB -0.552 37.854 38.487 -0.135 0.000 0.965 921 N HN 0.583 nan 8.380 nan 0.000 0.438 922 D N 0.020 120.431 120.400 0.018 0.000 2.117 922 D HA -0.117 4.513 4.640 -0.015 0.000 0.197 922 D C 1.656 177.991 176.300 0.060 0.000 0.987 922 D CA 0.462 54.475 54.000 0.023 0.000 0.829 922 D CB -0.345 40.478 40.800 0.039 0.000 0.961 922 D HN 0.196 nan 8.370 nan 0.000 0.460 923 F N 1.080 121.022 119.950 -0.014 0.000 2.126 923 F HA -0.198 4.319 4.527 -0.016 0.000 0.299 923 F C 2.098 177.922 175.800 0.041 0.000 1.096 923 F CA 0.871 58.877 58.000 0.010 0.000 1.255 923 F CB -0.216 38.778 39.000 -0.009 0.000 0.997 923 F HN -0.070 nan 8.300 nan 0.000 0.479 924 L N -0.193 121.130 121.223 0.167 0.000 2.046 924 L HA -0.147 4.183 4.340 -0.015 0.000 0.208 924 L C 2.193 179.082 176.870 0.030 0.000 1.077 924 L CA 1.587 56.491 54.840 0.105 0.000 0.747 924 L CB -0.934 41.164 42.059 0.065 0.000 0.896 924 L HN 0.061 nan 8.230 nan 0.000 0.432 925 V N -0.148 119.750 119.914 -0.026 0.000 2.295 925 V HA -0.314 3.797 4.120 -0.015 0.000 0.246 925 V C 2.332 178.392 176.094 -0.057 0.000 1.049 925 V CA 2.046 64.318 62.300 -0.047 0.000 1.024 925 V CB -0.761 31.025 31.823 -0.062 0.000 0.648 925 V HN 0.564 nan 8.190 nan 0.000 0.447 926 D N -1.242 119.100 120.400 -0.098 0.000 2.117 926 D HA -0.258 4.373 4.640 -0.015 0.000 0.197 926 D C 2.024 178.227 176.300 -0.162 0.000 0.987 926 D CA 1.547 55.464 54.000 -0.139 0.000 0.829 926 D CB -0.214 40.471 40.800 -0.191 0.000 0.961 926 D HN 0.532 nan 8.370 nan 0.000 0.460 927 Y N 0.721 120.825 120.300 -0.327 0.000 2.145 927 Y HA -0.114 4.426 4.550 -0.016 0.000 0.286 927 Y C 1.934 177.809 175.900 -0.043 0.000 1.145 927 Y CA 1.512 59.465 58.100 -0.245 0.000 1.148 927 Y CB -0.342 37.956 38.460 -0.270 0.000 0.981 927 Y HN 0.020 nan 8.280 nan 0.000 0.507 928 L N -0.864 120.347 121.223 -0.021 0.000 2.083 928 L HA -0.224 4.106 4.340 -0.015 0.000 0.209 928 L C 2.817 179.680 176.870 -0.011 0.000 1.083 928 L CA 1.599 56.441 54.840 0.003 0.000 0.752 928 L CB -0.869 41.195 42.059 0.009 0.000 0.899 928 L HN 0.251 nan 8.230 nan 0.000 0.433 929 S N -0.474 115.194 115.700 -0.054 0.000 2.368 929 S HA -0.173 4.288 4.470 -0.015 0.000 0.225 929 S C 1.898 176.446 174.600 -0.086 0.000 1.030 929 S CA 1.240 59.411 58.200 -0.048 0.000 0.999 929 S CB -0.068 63.101 63.200 -0.052 0.000 0.844 929 S HN 0.373 nan 8.310 nan 0.000 0.459 930 E N 0.756 120.862 120.200 -0.157 0.000 2.285 930 E HA 0.060 4.401 4.350 -0.015 0.000 0.194 930 E C 1.018 177.463 176.600 -0.259 0.000 0.997 930 E CA 0.705 56.992 56.400 -0.187 0.000 0.845 930 E CB -0.305 29.277 29.700 -0.197 0.000 0.782 930 E HN 0.628 nan 8.360 nan 0.000 0.491 931 N N -1.219 117.267 118.700 -0.356 0.000 2.197 931 N HA 0.129 4.860 4.740 -0.015 0.000 0.201 931 N C -0.637 174.428 175.510 -0.742 0.000 1.148 931 N CA -0.004 52.720 53.050 -0.542 0.000 0.883 931 N CB 0.641 38.650 38.487 -0.797 0.000 1.012 931 N HN -0.089 nan 8.380 nan 0.000 0.507 932 F N -0.233 119.585 119.950 -0.221 0.000 2.603 932 F HA 0.367 4.884 4.527 -0.016 0.000 0.317 932 F C 1.268 177.035 175.800 -0.055 0.000 1.066 932 F CA -1.052 56.869 58.000 -0.131 0.000 0.941 932 F CB 1.702 40.628 39.000 -0.122 0.000 1.291 932 F HN -0.201 nan 8.300 nan 0.000 0.472 933 E N -0.111 120.191 120.200 0.169 0.000 2.072 933 E HA -0.104 4.237 4.350 -0.015 0.000 0.191 933 E C -0.341 176.345 176.600 0.145 0.000 0.985 933 E CA 1.297 57.772 56.400 0.125 0.000 0.801 933 E CB 0.218 29.999 29.700 0.134 0.000 0.750 933 E HN 0.382 nan 8.360 nan 0.000 0.452 934 D N -1.509 119.027 120.400 0.226 0.000 2.663 934 D HA 0.234 4.864 4.640 -0.015 0.000 0.233 934 D C -1.518 174.986 176.300 0.340 0.000 1.240 934 D CA -0.291 53.834 54.000 0.208 0.000 0.774 934 D CB 1.716 42.605 40.800 0.149 0.000 1.443 934 D HN 0.024 nan 8.370 nan 0.000 0.441 935 S N 0.706 116.562 115.700 0.260 0.000 2.625 935 S HA 0.782 5.242 4.470 -0.015 0.000 0.271 935 S C -1.920 172.802 174.600 0.205 0.000 1.161 935 S CA -0.874 57.497 58.200 0.284 0.000 0.820 935 S CB 1.783 65.010 63.200 0.046 0.000 1.137 935 S HN 0.464 nan 8.310 nan 0.000 0.470 936 L N 0.825 122.167 121.223 0.197 0.000 2.439 936 L HA 0.703 5.034 4.340 -0.015 0.000 0.270 936 L C -1.834 175.039 176.870 0.004 0.000 0.972 936 L CA -0.632 54.239 54.840 0.052 0.000 0.836 936 L CB 1.328 43.442 42.059 0.092 0.000 1.255 936 L HN 0.858 nan 8.230 nan 0.000 0.404 937 I N 4.190 124.746 120.570 -0.022 0.000 2.339 937 I HA 0.389 4.550 4.170 -0.015 0.000 0.290 937 I C -0.296 175.926 176.117 0.174 0.000 0.994 937 I CA -0.339 60.977 61.300 0.027 0.000 1.191 937 I CB 1.783 39.744 38.000 -0.065 0.000 1.343 937 I HN 0.559 nan 8.210 nan 0.000 0.458 938 T N 6.620 121.306 114.554 0.221 0.000 2.770 938 T HA 0.521 4.861 4.350 -0.015 0.000 0.297 938 T C -0.754 174.216 174.700 0.449 0.000 0.997 938 T CA -0.397 61.917 62.100 0.357 0.000 0.949 938 T CB 0.254 69.261 68.868 0.232 0.000 0.941 938 T HN 0.530 nan 8.240 nan 0.000 0.457 939 Y N 0.111 120.504 120.300 0.155 0.000 2.728 939 Y HA 0.808 5.348 4.550 -0.015 0.000 0.330 939 Y C -0.420 175.229 175.900 -0.420 0.000 1.234 939 Y CA -1.416 56.696 58.100 0.019 0.000 1.070 939 Y CB 1.179 39.634 38.460 -0.008 0.000 1.300 939 Y HN 0.378 nan 8.280 nan 0.000 0.467 940 S N 1.430 116.831 115.700 -0.498 0.000 2.433 940 S HA 0.491 4.952 4.470 -0.015 0.000 0.310 940 S C -0.973 173.447 174.600 -0.300 0.000 1.097 940 S CA -0.479 57.368 58.200 -0.589 0.000 1.103 940 S CB 0.686 63.727 63.200 -0.266 0.000 0.992 940 S HN 0.768 nan 8.310 nan 0.000 0.469 941 S N 3.617 119.086 115.700 -0.385 0.000 2.437 941 S HA 0.672 5.133 4.470 -0.015 0.000 0.305 941 S C -0.769 173.788 174.600 -0.071 0.000 1.109 941 S CA -0.457 57.663 58.200 -0.132 0.000 1.099 941 S CB 0.921 64.022 63.200 -0.166 0.000 1.004 941 S HN 0.708 nan 8.310 nan 0.000 0.475 942 S N 2.846 118.544 115.700 -0.004 0.000 2.575 942 S HA 0.298 4.759 4.470 -0.015 0.000 0.278 942 S C 0.688 175.295 174.600 0.011 0.000 1.139 942 S CA -0.645 57.552 58.200 -0.005 0.000 0.954 942 S CB 1.275 64.478 63.200 0.005 0.000 1.054 942 S HN 0.880 nan 8.310 nan 0.000 0.483 943 E N 3.036 123.237 120.200 0.003 0.000 2.347 943 E HA -0.067 4.274 4.350 -0.015 0.000 0.196 943 E C 1.355 177.961 176.600 0.011 0.000 1.008 943 E CA 0.690 57.095 56.400 0.009 0.000 0.852 943 E CB -0.098 29.604 29.700 0.003 0.000 0.783 943 E HN 0.411 nan 8.360 nan 0.000 0.505 944 K N 1.549 121.955 120.400 0.010 0.000 2.365 944 K HA 0.011 4.322 4.320 -0.015 0.000 0.199 944 K C 0.005 176.618 176.600 0.022 0.000 1.045 944 K CA 0.753 57.048 56.287 0.013 0.000 0.962 944 K CB 0.319 32.825 32.500 0.011 0.000 0.759 944 K HN -0.023 nan 8.250 nan 0.000 0.469 945 K N 0.490 120.907 120.400 0.027 0.000 2.827 945 K HA 0.182 4.493 4.320 -0.015 0.000 0.186 945 K C -2.277 174.345 176.600 0.037 0.000 1.093 945 K CA -1.387 54.921 56.287 0.035 0.000 0.993 945 K CB 1.628 34.157 32.500 0.048 0.000 1.199 945 K HN -0.084 nan 8.250 nan 0.000 0.598 946 P HA -0.229 nan 4.420 nan 0.000 0.220 946 P C 0.168 177.489 177.300 0.035 0.000 1.144 946 P CA 1.218 64.337 63.100 0.031 0.000 0.800 946 P CB 0.373 32.087 31.700 0.024 0.000 0.772 947 D N 0.004 120.422 120.400 0.030 0.000 2.264 947 D HA -0.086 4.545 4.640 -0.015 0.000 0.208 947 D C 2.060 178.383 176.300 0.038 0.000 0.966 947 D CA 1.422 55.438 54.000 0.025 0.000 0.864 947 D CB -0.153 40.653 40.800 0.010 0.000 0.933 947 D HN 0.344 nan 8.370 nan 0.000 0.499 948 S N -0.372 115.364 115.700 0.061 0.000 2.489 948 S HA -0.049 4.411 4.470 -0.015 0.000 0.228 948 S C 0.960 175.649 174.600 0.147 0.000 0.995 948 S CA 0.007 58.271 58.200 0.107 0.000 0.934 948 S CB -0.073 63.201 63.200 0.124 0.000 0.771 948 S HN 0.166 nan 8.310 nan 0.000 0.522 949 Q N 1.115 120.977 119.800 0.103 0.000 2.295 949 Q HA 0.433 4.764 4.340 -0.015 0.000 0.259 949 Q C -0.741 175.298 176.000 0.065 0.000 0.976 949 Q CA -0.092 55.777 55.803 0.111 0.000 0.923 949 Q CB 1.004 29.785 28.738 0.072 0.000 1.185 949 Q HN 0.485 nan 8.270 nan 0.000 0.410 950 I N 2.253 122.860 120.570 0.062 0.000 2.416 950 I HA 0.024 4.185 4.170 -0.015 0.000 0.288 950 I C 1.239 177.371 176.117 0.024 0.000 1.051 950 I CA 0.138 61.436 61.300 -0.003 0.000 1.375 950 I CB 1.076 39.030 38.000 -0.077 0.000 1.407 950 I HN 0.765 nan 8.210 nan 0.000 0.516 951 T N 3.328 117.891 114.554 0.015 0.000 3.003 951 T HA 0.317 4.658 4.350 -0.015 0.000 0.261 951 T C 0.299 175.007 174.700 0.014 0.000 1.003 951 T CA -0.275 61.837 62.100 0.020 0.000 0.917 951 T CB -0.097 68.784 68.868 0.021 0.000 1.084 951 T HN 0.481 nan 8.240 nan 0.000 0.522 952 I N -0.825 119.748 120.570 0.005 0.000 2.607 952 I HA 0.749 4.910 4.170 -0.015 0.000 0.305 952 I C -1.092 175.025 176.117 -0.000 0.000 0.995 952 I CA -1.948 59.353 61.300 0.001 0.000 1.148 952 I CB 1.711 39.708 38.000 -0.005 0.000 1.323 952 I HN -0.103 nan 8.210 nan 0.000 0.461 953 I N 4.215 124.786 120.570 0.002 0.000 2.433 953 I HA 0.541 4.702 4.170 -0.015 0.000 0.292 953 I C -0.475 175.642 176.117 -0.001 0.000 1.001 953 I CA -0.704 60.599 61.300 0.005 0.000 1.119 953 I CB 1.513 39.521 38.000 0.013 0.000 1.289 953 I HN 0.515 nan 8.210 nan 0.000 0.438 954 R N 4.249 124.748 120.500 -0.001 0.000 2.532 954 R HA 0.250 4.581 4.340 -0.015 0.000 0.297 954 R C -0.234 176.068 176.300 0.003 0.000 0.984 954 R CA -0.726 55.370 56.100 -0.006 0.000 0.884 954 R CB 1.762 32.052 30.300 -0.017 0.000 1.182 954 R HN 0.554 nan 8.270 nan 0.000 0.442 955 D N 1.090 121.491 120.400 0.002 0.000 2.221 955 D HA -0.147 4.484 4.640 -0.015 0.000 0.204 955 D C 0.927 177.232 176.300 0.008 0.000 0.982 955 D CA 1.360 55.364 54.000 0.006 0.000 0.857 955 D CB 0.304 41.105 40.800 0.002 0.000 0.934 955 D HN 0.502 nan 8.370 nan 0.000 0.475 956 N N 0.133 118.838 118.700 0.008 0.000 2.321 956 N HA 0.015 4.746 4.740 -0.015 0.000 0.242 956 N C -0.749 174.777 175.510 0.026 0.000 1.141 956 N CA -0.111 52.949 53.050 0.017 0.000 0.864 956 N CB 0.647 39.148 38.487 0.024 0.000 1.100 956 N HN -0.147 nan 8.380 nan 0.000 0.510 957 V N 0.453 120.376 119.914 0.016 0.000 2.488 957 V HA 0.315 4.425 4.120 -0.015 0.000 0.293 957 V C -0.348 175.753 176.094 0.012 0.000 1.027 957 V CA -0.733 61.575 62.300 0.012 0.000 0.862 957 V CB 1.394 33.214 31.823 -0.005 0.000 1.008 957 V HN 0.123 nan 8.190 nan 0.000 0.428 958 S N 3.461 119.163 115.700 0.004 0.000 2.585 958 S HA 0.762 5.223 4.470 -0.015 0.000 0.277 958 S C -0.130 174.434 174.600 -0.061 0.000 1.241 958 S CA -0.570 57.634 58.200 0.007 0.000 1.041 958 S CB 1.855 65.061 63.200 0.010 0.000 0.987 958 S HN 0.925 nan 8.310 nan 0.000 0.512 959 V N 0.802 120.718 119.914 0.004 0.000 2.735 959 V HA 0.862 4.972 4.120 -0.015 0.000 0.310 959 V C -1.321 174.904 176.094 0.219 0.000 1.061 959 V CA -0.924 61.422 62.300 0.077 0.000 0.913 959 V CB 1.571 33.445 31.823 0.085 0.000 1.005 959 V HN 0.748 nan 8.190 nan 0.000 0.428 960 F N 6.468 126.493 119.950 0.125 0.000 2.828 960 F HA 0.749 5.266 4.527 -0.015 0.000 0.355 960 F C -2.881 172.940 175.800 0.035 0.000 1.200 960 F CA -2.431 55.620 58.000 0.084 0.000 1.062 960 F CB 2.677 41.598 39.000 -0.131 0.000 1.351 960 F HN 0.477 nan 8.300 nan 0.000 0.504 961 P HA 0.112 nan 4.420 nan 0.000 0.280 961 P C -0.062 176.639 177.300 -0.999 0.000 1.386 961 P CA -0.054 62.405 63.100 -1.069 0.000 0.899 961 P CB -0.018 31.202 31.700 -0.801 0.000 1.098 962 Y N 1.854 121.604 120.300 -0.917 0.000 2.439 962 Y HA 0.244 4.784 4.550 -0.015 0.000 0.292 962 Y C -0.022 175.799 175.900 -0.131 0.000 1.130 962 Y CA 0.075 57.788 58.100 -0.646 0.000 1.254 962 Y CB -0.355 37.858 38.460 -0.411 0.000 1.000 962 Y HN -0.036 nan 8.280 nan 0.000 0.554 963 F N 1.615 121.039 119.950 -0.878 0.000 2.495 963 F HA 0.573 5.091 4.527 -0.015 0.000 0.327 963 F C -0.951 174.577 175.800 -0.453 0.000 1.103 963 F CA -2.615 55.061 58.000 -0.539 0.000 0.949 963 F CB 1.903 40.559 39.000 -0.574 0.000 1.142 963 F HN -0.128 nan 8.300 nan 0.000 0.457 964 L N 4.966 126.112 121.223 -0.129 0.000 2.471 964 L HA 0.431 4.762 4.340 -0.015 0.000 0.263 964 L C -0.997 175.805 176.870 -0.114 0.000 0.985 964 L CA -0.472 54.283 54.840 -0.142 0.000 0.868 964 L CB 0.599 42.579 42.059 -0.132 0.000 1.203 964 L HN 0.573 nan 8.230 nan 0.000 0.429 965 D N 4.054 124.397 120.400 -0.095 0.000 3.163 965 D HA -0.276 4.355 4.640 -0.015 0.000 0.207 965 D C 0.579 176.823 176.300 -0.093 0.000 1.209 965 D CA 1.412 55.367 54.000 -0.075 0.000 0.905 965 D CB -0.644 40.125 40.800 -0.052 0.000 0.832 965 D HN 0.945 nan 8.370 nan 0.000 0.387 966 N N -0.209 118.416 118.700 -0.125 0.000 2.747 966 N HA -0.236 4.495 4.740 -0.015 0.000 0.249 966 N C -1.184 174.235 175.510 -0.152 0.000 1.107 966 N CA 1.100 54.068 53.050 -0.137 0.000 0.707 966 N CB -0.976 37.462 38.487 -0.081 0.000 1.054 966 N HN 0.689 nan 8.380 nan 0.000 0.555 967 I N -0.458 119.993 120.570 -0.197 0.000 2.571 967 I HA 0.316 4.476 4.170 -0.015 0.000 0.286 967 I C -2.480 173.514 176.117 -0.204 0.000 1.134 967 I CA -1.745 59.458 61.300 -0.161 0.000 1.052 967 I CB 2.297 40.239 38.000 -0.096 0.000 1.237 967 I HN -0.134 nan 8.210 nan 0.000 0.435 968 P HA 0.099 nan 4.420 nan 0.000 0.271 968 P C 0.555 177.724 177.300 -0.218 0.000 1.216 968 P CA -0.120 62.885 63.100 -0.157 0.000 0.771 968 P CB 0.919 32.574 31.700 -0.076 0.000 0.864 969 E N 2.137 122.277 120.200 -0.100 0.000 2.160 969 E HA -0.232 4.109 4.350 -0.015 0.000 0.195 969 E C -0.057 176.553 176.600 0.017 0.000 0.991 969 E CA 1.119 57.479 56.400 -0.066 0.000 0.810 969 E CB 0.015 29.703 29.700 -0.019 0.000 0.742 969 E HN 0.480 nan 8.360 nan 0.000 0.466 970 H N -1.297 117.732 119.070 -0.067 0.000 3.172 970 H HA 0.524 5.071 4.556 -0.015 0.000 0.322 970 H C -0.435 174.938 175.328 0.076 0.000 1.003 970 H CA 0.255 56.307 56.048 0.007 0.000 1.466 970 H CB 1.208 30.992 29.762 0.036 0.000 1.673 970 H HN 0.199 nan 8.280 nan 0.000 0.512 971 G N 2.588 111.343 108.800 -0.075 0.000 2.435 971 G HA2 0.439 4.390 3.960 -0.015 0.000 0.296 971 G HA3 0.439 4.390 3.960 -0.015 0.000 0.296 971 G C -1.736 173.463 174.900 0.498 0.000 1.240 971 G CA -0.249 44.920 45.100 0.115 0.000 0.872 971 G HN 0.631 nan 8.290 nan 0.000 0.480 972 F N -2.164 118.043 119.950 0.428 0.000 2.773 972 F HA 0.838 5.355 4.527 -0.016 0.000 0.314 972 F C -0.027 175.905 175.800 0.219 0.000 1.160 972 F CA -0.662 57.553 58.000 0.357 0.000 0.920 972 F CB 1.142 40.221 39.000 0.131 0.000 1.323 972 F HN 1.043 nan 8.300 nan 0.000 0.457 973 G N -0.459 108.293 108.800 -0.081 0.000 2.568 973 G HA2 0.695 4.646 3.960 -0.015 0.000 0.313 973 G HA3 0.695 4.646 3.960 -0.015 0.000 0.313 973 G C -1.458 173.377 174.900 -0.107 0.000 1.227 973 G CA -0.548 44.317 45.100 -0.390 0.000 0.979 973 G HN 1.156 nan 8.290 nan 0.000 0.486 974 T N -2.771 111.759 114.554 -0.040 0.000 2.903 974 T HA 0.709 5.050 4.350 -0.015 0.000 0.299 974 T C -0.793 173.902 174.700 -0.008 0.000 1.093 974 T CA -0.849 61.283 62.100 0.053 0.000 1.002 974 T CB 1.946 70.952 68.868 0.231 0.000 1.127 974 T HN 1.076 nan 8.240 nan 0.000 0.488 975 S N 0.376 116.056 115.700 -0.033 0.000 2.750 975 S HA 0.688 5.149 4.470 -0.015 0.000 0.276 975 S C -1.105 173.469 174.600 -0.044 0.000 1.165 975 S CA -0.375 57.798 58.200 -0.046 0.000 1.047 975 S CB 0.225 63.358 63.200 -0.111 0.000 1.056 975 S HN 1.392 nan 8.310 nan 0.000 0.481 976 A N 3.661 126.469 122.820 -0.019 0.000 2.356 976 A HA 0.814 5.124 4.320 -0.015 0.000 0.310 976 A C -0.388 177.174 177.584 -0.036 0.000 1.075 976 A CA -0.618 51.396 52.037 -0.039 0.000 0.746 976 A CB 1.647 20.638 19.000 -0.016 0.000 1.221 976 A HN 0.619 nan 8.150 nan 0.000 0.443 977 T N 2.219 116.729 114.554 -0.074 0.000 2.809 977 T HA 0.555 4.896 4.350 -0.015 0.000 0.284 977 T C -0.161 174.487 174.700 -0.087 0.000 0.992 977 T CA -0.384 61.675 62.100 -0.067 0.000 0.957 977 T CB 1.073 69.872 68.868 -0.116 0.000 0.942 977 T HN 1.342 nan 8.240 nan 0.000 0.439 978 V N 2.235 122.118 119.914 -0.052 0.000 2.547 978 V HA 0.849 4.959 4.120 -0.015 0.000 0.299 978 V C -1.122 174.942 176.094 -0.050 0.000 1.040 978 V CA -0.991 61.272 62.300 -0.062 0.000 0.913 978 V CB 1.091 32.887 31.823 -0.045 0.000 0.992 978 V HN 0.646 nan 8.190 nan 0.000 0.449 979 L N 5.507 126.692 121.223 -0.063 0.000 2.342 979 L HA 0.767 5.098 4.340 -0.015 0.000 0.276 979 L C -0.469 176.384 176.870 -0.027 0.000 0.997 979 L CA -0.186 54.626 54.840 -0.046 0.000 0.838 979 L CB 1.857 43.874 42.059 -0.070 0.000 1.224 979 L HN 0.643 nan 8.230 nan 0.000 0.416 980 V N 2.513 122.417 119.914 -0.017 0.000 2.686 980 V HA 0.509 4.620 4.120 -0.015 0.000 0.306 980 V C -0.212 175.878 176.094 -0.007 0.000 1.065 980 V CA -0.826 61.465 62.300 -0.014 0.000 0.894 980 V CB 2.319 34.118 31.823 -0.040 0.000 1.004 980 V HN 0.658 nan 8.190 nan 0.000 0.424 981 R N 2.936 123.438 120.500 0.003 0.000 2.202 981 R HA 0.636 4.967 4.340 -0.015 0.000 0.334 981 R C -1.415 174.879 176.300 -0.010 0.000 1.036 981 R CA -0.215 55.887 56.100 0.002 0.000 0.878 981 R CB 1.129 31.437 30.300 0.013 0.000 1.067 981 R HN 0.584 nan 8.270 nan 0.000 0.457 982 V N 5.570 125.477 119.914 -0.012 0.000 2.357 982 V HA 0.150 4.261 4.120 -0.015 0.000 0.284 982 V C -0.277 175.811 176.094 -0.010 0.000 1.018 982 V CA -0.645 61.645 62.300 -0.017 0.000 0.841 982 V CB 1.508 33.319 31.823 -0.020 0.000 0.991 982 V HN 0.961 nan 8.190 nan 0.000 0.437 983 D N 4.445 124.839 120.400 -0.009 0.000 2.708 983 D HA -0.209 4.422 4.640 -0.015 0.000 0.236 983 D C 1.313 177.611 176.300 -0.003 0.000 1.146 983 D CA 1.592 55.588 54.000 -0.006 0.000 0.662 983 D CB -1.115 39.682 40.800 -0.006 0.000 1.059 983 D HN 1.372 nan 8.370 nan 0.000 0.428 984 G N -0.748 108.050 108.800 -0.002 0.000 2.241 984 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.244 984 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.244 984 G C 0.136 175.037 174.900 0.001 0.000 0.998 984 G CA 0.207 45.306 45.100 -0.000 0.000 0.621 984 G HN 0.426 nan 8.290 nan 0.000 0.519 985 N N 0.624 119.324 118.700 -0.000 0.000 2.419 985 N HA 0.489 5.220 4.740 -0.015 0.000 0.277 985 N C -0.059 175.452 175.510 0.002 0.000 1.006 985 N CA -0.234 52.817 53.050 0.001 0.000 0.923 985 N CB 2.231 40.719 38.487 0.002 0.000 1.140 985 N HN 0.103 nan 8.380 nan 0.000 0.488 986 V N 2.609 122.524 119.914 0.003 0.000 2.455 986 V HA 0.170 4.281 4.120 -0.015 0.000 0.273 986 V C 0.499 176.598 176.094 0.008 0.000 1.045 986 V CA -0.429 61.872 62.300 0.003 0.000 0.976 986 V CB 1.033 32.854 31.823 -0.003 0.000 0.993 986 V HN 0.290 nan 8.190 nan 0.000 0.475 987 V N 5.862 125.781 119.914 0.007 0.000 2.630 987 V HA 0.560 4.671 4.120 -0.015 0.000 0.305 987 V C -0.182 175.927 176.094 0.025 0.000 1.046 987 V CA -0.525 61.786 62.300 0.018 0.000 0.934 987 V CB 2.159 33.987 31.823 0.009 0.000 1.003 987 V HN 0.586 nan 8.190 nan 0.000 0.451 988 V N 5.040 124.989 119.914 0.059 0.000 2.525 988 V HA 0.601 4.712 4.120 -0.015 0.000 0.299 988 V C -0.288 175.894 176.094 0.147 0.000 1.034 988 V CA -0.687 61.661 62.300 0.080 0.000 0.863 988 V CB 1.829 33.706 31.823 0.090 0.000 0.999 988 V HN 0.856 nan 8.190 nan 0.000 0.423 989 R N 2.022 122.591 120.500 0.116 0.000 2.686 989 R HA 0.754 5.084 4.340 -0.015 0.000 0.283 989 R C -0.927 175.457 176.300 0.141 0.000 0.978 989 R CA -0.438 55.745 56.100 0.138 0.000 0.897 989 R CB 2.383 32.721 30.300 0.062 0.000 1.192 989 R HN 0.681 nan 8.270 nan 0.000 0.457 990 S N 1.947 117.767 115.700 0.199 0.000 2.536 990 S HA 0.680 5.140 4.470 -0.015 0.000 0.298 990 S C -1.686 172.979 174.600 0.108 0.000 1.083 990 S CA -0.649 57.647 58.200 0.161 0.000 0.995 990 S CB 1.167 64.539 63.200 0.288 0.000 1.058 990 S HN 0.383 nan 8.310 nan 0.000 0.488 991 L N 3.496 124.755 121.223 0.060 0.000 2.439 991 L HA 0.677 5.008 4.340 -0.015 0.000 0.270 991 L C -0.945 175.933 176.870 0.013 0.000 0.972 991 L CA 0.168 55.028 54.840 0.034 0.000 0.836 991 L CB 1.952 44.032 42.059 0.035 0.000 1.255 991 L HN 0.607 nan 8.230 nan 0.000 0.404 992 S N 3.568 119.237 115.700 -0.050 0.000 2.503 992 S HA 0.778 5.239 4.470 -0.015 0.000 0.301 992 S C -0.999 173.569 174.600 -0.053 0.000 1.087 992 S CA -0.680 57.499 58.200 -0.035 0.000 1.042 992 S CB 1.704 64.879 63.200 -0.042 0.000 1.043 992 S HN 0.659 nan 8.310 nan 0.000 0.489 993 E N 0.560 120.861 120.200 0.168 0.000 2.429 993 E HA 0.580 4.921 4.350 -0.015 0.000 0.276 993 E C -1.290 175.447 176.600 0.228 0.000 0.953 993 E CA -0.762 55.738 56.400 0.167 0.000 0.787 993 E CB 2.154 31.888 29.700 0.058 0.000 1.307 993 E HN 0.425 nan 8.360 nan 0.000 0.458 994 S N 0.870 116.607 115.700 0.062 0.000 2.532 994 S HA 0.601 5.062 4.470 -0.015 0.000 0.299 994 S C -1.803 172.629 174.600 -0.280 0.000 1.105 994 S CA -0.418 57.799 58.200 0.030 0.000 1.018 994 S CB 0.395 63.675 63.200 0.134 0.000 1.021 994 S HN 0.423 nan 8.310 nan 0.000 0.483 995 Y N 1.473 121.571 120.300 -0.335 0.000 2.536 995 Y HA 0.580 5.121 4.550 -0.016 0.000 0.347 995 Y C 0.525 176.242 175.900 -0.305 0.000 1.000 995 Y CA -0.697 57.139 58.100 -0.440 0.000 1.051 995 Y CB 2.163 40.063 38.460 -0.933 0.000 1.259 995 Y HN 0.718 nan 8.280 nan 0.000 0.468 996 S N 1.962 117.679 115.700 0.029 0.000 2.593 996 S HA 0.862 5.323 4.470 -0.015 0.000 0.297 996 S C -1.212 173.458 174.600 0.116 0.000 1.112 996 S CA -0.749 57.482 58.200 0.053 0.000 1.043 996 S CB 1.191 64.421 63.200 0.051 0.000 1.054 996 S HN 0.599 nan 8.310 nan 0.000 0.516 997 L N 2.423 123.710 121.223 0.106 0.000 2.362 997 L HA 0.504 4.835 4.340 -0.015 0.000 0.271 997 L C -0.316 176.712 176.870 0.263 0.000 1.002 997 L CA -1.022 53.906 54.840 0.146 0.000 0.818 997 L CB 1.958 43.988 42.059 -0.048 0.000 1.298 997 L HN 0.880 nan 8.230 nan 0.000 0.420 998 N N 1.490 120.328 118.700 0.230 0.000 2.347 998 N HA 0.252 4.983 4.740 -0.015 0.000 0.253 998 N C 0.804 176.458 175.510 0.239 0.000 1.274 998 N CA -0.038 53.132 53.050 0.199 0.000 0.941 998 N CB 0.488 39.049 38.487 0.123 0.000 1.200 998 N HN 0.637 nan 8.380 nan 0.000 0.514 999 A N -0.084 122.800 122.820 0.107 0.000 1.927 999 A HA -0.273 4.038 4.320 -0.015 0.000 0.220 999 A C 1.261 178.870 177.584 0.042 0.000 1.185 999 A CA 2.263 54.306 52.037 0.010 0.000 0.639 999 A CB -1.103 17.890 19.000 -0.012 0.000 0.820 999 A HN 0.898 nan 8.150 nan 0.000 0.451 1000 D N -1.845 118.600 120.400 0.074 0.000 2.340 1000 D HA 0.385 5.015 4.640 -0.015 0.000 0.220 1000 D C 0.735 177.098 176.300 0.105 0.000 1.039 1000 D CA 0.708 54.750 54.000 0.071 0.000 0.866 1000 D CB -0.502 40.327 40.800 0.049 0.000 0.913 1000 D HN 1.080 nan 8.370 nan 0.000 0.523 1001 A N 0.228 123.148 122.820 0.166 0.000 2.791 1001 A HA -0.195 4.116 4.320 -0.015 0.000 0.292 1001 A C 1.519 179.160 177.584 0.094 0.000 1.487 1001 A CA 1.173 53.306 52.037 0.161 0.000 0.760 1001 A CB -2.377 16.724 19.000 0.168 0.000 1.031 1001 A HN 0.664 nan 8.150 nan 0.000 0.503 1002 S N -2.023 113.729 115.700 0.087 0.000 2.512 1002 S HA 0.381 4.842 4.470 -0.015 0.000 0.216 1002 S C 0.287 174.929 174.600 0.070 0.000 1.006 1002 S CA 0.480 58.717 58.200 0.062 0.000 0.915 1002 S CB 0.333 63.562 63.200 0.049 0.000 0.824 1002 S HN 0.692 nan 8.310 nan 0.000 0.497 1003 E N 1.335 121.591 120.200 0.092 0.000 2.292 1003 E HA 0.603 4.943 4.350 -0.015 0.000 0.272 1003 E C -0.961 175.722 176.600 0.138 0.000 0.881 1003 E CA -0.810 55.651 56.400 0.101 0.000 0.754 1003 E CB 2.506 32.258 29.700 0.087 0.000 1.201 1003 E HN 0.499 nan 8.360 nan 0.000 0.425 1004 I N -1.786 118.879 120.570 0.158 0.000 2.797 1004 I HA 0.735 4.895 4.170 -0.015 0.000 0.307 1004 I C -0.717 175.541 176.117 0.234 0.000 1.033 1004 I CA -0.622 60.814 61.300 0.226 0.000 1.071 1004 I CB 2.214 40.366 38.000 0.253 0.000 1.255 1004 I HN 0.226 nan 8.210 nan 0.000 0.445 1005 S N 3.643 119.498 115.700 0.260 0.000 2.672 1005 S HA 0.350 4.811 4.470 -0.015 0.000 0.291 1005 S C -0.650 173.992 174.600 0.069 0.000 1.145 1005 S CA -0.531 57.766 58.200 0.162 0.000 1.013 1005 S CB 1.887 65.136 63.200 0.081 0.000 1.017 1005 S HN 0.616 nan 8.310 nan 0.000 0.487 1006 V N 5.531 125.389 119.914 -0.094 0.000 2.637 1006 V HA 0.331 4.442 4.120 -0.015 0.000 0.296 1006 V C 0.174 176.110 176.094 -0.263 0.000 1.046 1006 V CA 0.376 62.367 62.300 -0.515 0.000 1.066 1006 V CB 0.477 32.006 31.823 -0.490 0.000 0.968 1006 V HN 0.945 nan 8.190 nan 0.000 0.483 1007 L N 4.779 125.844 121.223 -0.264 0.000 2.586 1007 L HA 0.429 4.760 4.340 -0.015 0.000 0.204 1007 L C 0.554 177.394 176.870 -0.050 0.000 1.053 1007 L CA 0.120 54.894 54.840 -0.110 0.000 0.856 1007 L CB 0.051 42.070 42.059 -0.067 0.000 1.192 1007 L HN 0.487 nan 8.230 nan 0.000 0.484 1008 K N 0.221 120.615 120.400 -0.010 0.000 2.469 1008 K HA 0.693 5.003 4.320 -0.015 0.000 0.254 1008 K C -1.477 175.234 176.600 0.184 0.000 0.939 1008 K CA -0.509 55.867 56.287 0.148 0.000 0.812 1008 K CB 3.538 36.209 32.500 0.284 0.000 1.301 1008 K HN -0.287 nan 8.250 nan 0.000 0.433 1009 V N 2.314 122.278 119.914 0.084 0.000 2.841 1009 V HA 0.517 4.628 4.120 -0.015 0.000 0.310 1009 V C -1.539 174.380 176.094 -0.292 0.000 1.090 1009 V CA -0.888 61.345 62.300 -0.110 0.000 0.930 1009 V CB 1.877 33.636 31.823 -0.106 0.000 1.014 1009 V HN 0.739 nan 8.190 nan 0.000 0.425 1010 F N 2.620 122.178 119.950 -0.654 0.000 2.562 1010 F HA 0.660 5.178 4.527 -0.015 0.000 0.319 1010 F C -0.064 175.533 175.800 -0.338 0.000 1.154 1010 F CA -0.127 57.514 58.000 -0.599 0.000 0.931 1010 F CB 1.964 40.325 39.000 -1.066 0.000 1.198 1010 F HN 0.475 nan 8.300 nan 0.000 0.444 1011 S N 6.287 121.899 115.700 -0.146 0.000 2.454 1011 S HA 0.602 5.063 4.470 -0.015 0.000 0.306 1011 S C -1.167 173.448 174.600 0.024 0.000 1.100 1011 S CA -0.525 57.658 58.200 -0.029 0.000 1.087 1011 S CB 0.998 64.138 63.200 -0.099 0.000 1.019 1011 S HN 0.760 nan 8.310 nan 0.000 0.480 1012 K N 3.344 123.802 120.400 0.097 0.000 2.525 1012 K HA 0.394 4.704 4.320 -0.015 0.000 0.254 1012 K C -1.457 175.117 176.600 -0.043 0.000 0.934 1012 K CA -0.744 55.557 56.287 0.023 0.000 0.802 1012 K CB 1.432 33.971 32.500 0.065 0.000 1.295 1012 K HN 0.596 nan 8.250 nan 0.000 0.433 1013 K N 3.823 124.148 120.400 -0.126 0.000 2.159 1013 K HA 0.355 4.665 4.320 -0.015 0.000 0.266 1013 K C -1.241 175.242 176.600 -0.195 0.000 0.975 1013 K CA -0.470 55.779 56.287 -0.063 0.000 0.865 1013 K CB 0.621 33.098 32.500 -0.039 0.000 1.087 1013 K HN 0.357 nan 8.250 nan 0.000 0.446 1014 F N 0.000 119.964 119.950 0.023 0.000 2.286 1014 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 1014 F CA 0.000 58.018 58.000 0.031 0.000 1.383 1014 F CB 0.000 39.020 39.000 0.033 0.000 1.145 1014 F HN 0.000 nan 8.300 nan 0.000 0.574