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 1hzg_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 SGNLSGSTTI 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 63.234 63.200 0.056 0.000 0.593 721 I N 1.225 121.848 120.570 0.087 0.000 2.208 721 I HA -0.171 3.987 4.170 -0.020 0.000 0.245 721 I C 2.784 178.990 176.117 0.148 0.000 1.097 721 I CA 2.140 63.485 61.300 0.075 0.000 1.363 721 I CB -0.352 37.553 38.000 -0.158 0.000 1.051 721 I HN 0.946 nan 8.210 nan 0.000 0.413 722 E N 1.072 121.322 120.200 0.083 0.000 2.031 722 E HA -0.249 4.089 4.350 -0.020 0.000 0.193 722 E C 2.293 178.954 176.600 0.102 0.000 0.994 722 E CA 2.074 58.521 56.400 0.079 0.000 0.800 722 E CB 0.024 29.751 29.700 0.045 0.000 0.752 722 E HN 0.530 nan 8.360 nan 0.000 0.447 723 S N -0.500 115.259 115.700 0.098 0.000 2.368 723 S HA -0.134 4.324 4.470 -0.020 0.000 0.224 723 S C 2.143 176.813 174.600 0.117 0.000 1.029 723 S CA 1.577 59.833 58.200 0.094 0.000 0.988 723 S CB -0.709 62.537 63.200 0.076 0.000 0.838 723 S HN 0.214 nan 8.310 nan 0.000 0.462 724 T N 2.358 116.999 114.554 0.145 0.000 2.746 724 T HA -0.025 4.313 4.350 -0.020 0.000 0.267 724 T C 2.146 176.951 174.700 0.175 0.000 1.039 724 T CA 1.638 63.814 62.100 0.127 0.000 1.142 724 T CB -0.613 68.307 68.868 0.087 0.000 0.866 724 T HN 0.522 nan 8.240 nan 0.000 0.444 725 S N 0.774 116.615 115.700 0.234 0.000 2.382 725 S HA -0.074 4.385 4.470 -0.020 0.000 0.228 725 S C 1.999 176.739 174.600 0.234 0.000 1.027 725 S CA 1.049 59.407 58.200 0.262 0.000 0.991 725 S CB -0.193 63.147 63.200 0.233 0.000 0.823 725 S HN 0.496 nan 8.310 nan 0.000 0.469 726 K N 1.116 121.624 120.400 0.180 0.000 2.057 726 K HA -0.057 4.252 4.320 -0.020 0.000 0.206 726 K C 2.394 179.129 176.600 0.225 0.000 1.050 726 K CA 1.418 57.816 56.287 0.185 0.000 0.935 726 K CB -0.320 32.254 32.500 0.123 0.000 0.715 726 K HN 0.258 nan 8.250 nan 0.000 0.439 727 S N 0.603 116.404 115.700 0.169 0.000 2.368 727 S HA -0.135 4.323 4.470 -0.020 0.000 0.225 727 S C 1.546 176.236 174.600 0.149 0.000 1.030 727 S CA 1.607 59.887 58.200 0.134 0.000 0.999 727 S CB -0.399 62.857 63.200 0.093 0.000 0.844 727 S HN 0.456 nan 8.310 nan 0.000 0.459 728 N N -0.417 118.402 118.700 0.199 0.000 2.069 728 N HA -0.141 4.587 4.740 -0.020 0.000 0.191 728 N C 1.595 177.232 175.510 0.212 0.000 1.031 728 N CA 1.693 54.886 53.050 0.237 0.000 0.852 728 N CB -0.333 38.382 38.487 0.380 0.000 1.018 728 N HN 0.513 nan 8.380 nan 0.000 0.423 729 F N 2.131 122.148 119.950 0.112 0.000 2.134 729 F HA -0.174 4.340 4.527 -0.021 0.000 0.299 729 F C 2.393 178.226 175.800 0.054 0.000 1.097 729 F CA 1.332 59.376 58.000 0.073 0.000 1.264 729 F CB -0.095 38.944 39.000 0.065 0.000 1.001 729 F HN 0.045 nan 8.300 nan 0.000 0.479 730 Q N 0.395 120.197 119.800 0.004 0.000 2.084 730 Q HA -0.219 4.109 4.340 -0.020 0.000 0.202 730 Q C 2.152 178.064 176.000 -0.147 0.000 0.978 730 Q CA 1.900 57.641 55.803 -0.102 0.000 0.844 730 Q CB -0.262 28.506 28.738 0.050 0.000 0.898 730 Q HN 0.475 nan 8.270 nan 0.000 0.426 731 K N 0.426 120.786 120.400 -0.066 0.000 2.026 731 K HA -0.152 4.157 4.320 -0.020 0.000 0.208 731 K C 2.103 178.645 176.600 -0.097 0.000 1.048 731 K CA 0.936 57.191 56.287 -0.054 0.000 0.929 731 K CB -0.233 32.266 32.500 -0.002 0.000 0.713 731 K HN 0.056 nan 8.250 nan 0.000 0.439 732 L N 1.664 122.815 121.223 -0.121 0.000 2.012 732 L HA -0.201 4.127 4.340 -0.020 0.000 0.210 732 L C 2.219 178.956 176.870 -0.222 0.000 1.073 732 L CA 2.087 56.843 54.840 -0.140 0.000 0.748 732 L CB -0.724 41.264 42.059 -0.119 0.000 0.891 732 L HN 0.213 nan 8.230 nan 0.000 0.431 733 S N -1.469 113.983 115.700 -0.413 0.000 2.500 733 S HA -0.112 4.347 4.470 -0.020 0.000 0.239 733 S C 1.812 176.292 174.600 -0.200 0.000 0.989 733 S CA 0.525 58.489 58.200 -0.393 0.000 0.951 733 S CB -0.478 62.331 63.200 -0.652 0.000 0.759 733 S HN 0.421 nan 8.310 nan 0.000 0.523 734 R N 0.618 121.025 120.500 -0.155 0.000 2.427 734 R HA 0.296 4.624 4.340 -0.020 0.000 0.262 734 R C 1.414 177.676 176.300 -0.064 0.000 0.943 734 R CA 0.408 56.455 56.100 -0.089 0.000 1.081 734 R CB -0.400 29.858 30.300 -0.071 0.000 1.166 734 R HN 0.619 nan 8.270 nan 0.000 0.534 735 G N 1.700 110.459 108.800 -0.069 0.000 2.143 735 G HA2 -0.291 3.658 3.960 -0.020 0.000 0.248 735 G HA3 -0.291 3.658 3.960 -0.020 0.000 0.248 735 G C 0.045 174.926 174.900 -0.032 0.000 0.991 735 G CA 0.220 45.294 45.100 -0.043 0.000 0.689 735 G HN 0.335 nan 8.290 nan 0.000 0.522 736 N N 0.454 119.131 118.700 -0.037 0.000 2.482 736 N HA 0.293 5.021 4.740 -0.020 0.000 0.242 736 N C 1.315 176.819 175.510 -0.011 0.000 1.100 736 N CA -0.361 52.675 53.050 -0.024 0.000 0.946 736 N CB 0.267 38.739 38.487 -0.024 0.000 1.227 736 N HN 0.338 nan 8.380 nan 0.000 0.508 737 I N 2.172 122.739 120.570 -0.005 0.000 3.444 737 I HA -0.114 4.045 4.170 -0.020 0.000 0.287 737 I C 0.528 176.656 176.117 0.018 0.000 1.302 737 I CA 0.422 61.727 61.300 0.009 0.000 1.368 737 I CB 0.204 38.210 38.000 0.010 0.000 1.048 737 I HN 0.365 nan 8.210 nan 0.000 0.487 738 D N -0.067 120.336 120.400 0.004 0.000 2.263 738 D HA -0.179 4.449 4.640 -0.020 0.000 0.208 738 D C 2.169 178.476 176.300 0.012 0.000 0.971 738 D CA 0.726 54.725 54.000 -0.002 0.000 0.867 738 D CB 0.028 40.817 40.800 -0.018 0.000 0.929 738 D HN 0.220 nan 8.370 nan 0.000 0.492 739 V N 0.089 120.029 119.914 0.043 0.000 2.867 739 V HA -0.140 3.968 4.120 -0.020 0.000 0.260 739 V C 1.442 177.653 176.094 0.194 0.000 1.099 739 V CA 1.296 63.654 62.300 0.097 0.000 1.122 739 V CB -0.167 31.737 31.823 0.135 0.000 0.708 739 V HN 0.276 nan 8.190 nan 0.000 0.490 740 L N -1.098 120.226 121.223 0.170 0.000 2.556 740 L HA 0.225 4.553 4.340 -0.020 0.000 0.226 740 L C 1.029 178.005 176.870 0.177 0.000 1.089 740 L CA -0.035 54.964 54.840 0.265 0.000 0.864 740 L CB -0.145 42.026 42.059 0.187 0.000 1.067 740 L HN 0.097 nan 8.230 nan 0.000 0.477 741 K N 1.118 121.562 120.400 0.073 0.000 2.451 741 K HA 0.192 4.500 4.320 -0.020 0.000 0.280 741 K C 1.157 177.771 176.600 0.022 0.000 1.020 741 K CA 0.715 57.026 56.287 0.040 0.000 1.008 741 K CB 0.385 32.878 32.500 -0.010 0.000 0.917 741 K HN 0.220 nan 8.250 nan 0.000 0.478 742 G N 2.846 111.707 108.800 0.102 0.000 2.180 742 G HA2 -0.350 3.599 3.960 -0.020 0.000 0.263 742 G HA3 -0.350 3.599 3.960 -0.020 0.000 0.263 742 G C 0.551 175.538 174.900 0.145 0.000 0.989 742 G CA 0.473 45.664 45.100 0.151 0.000 0.692 742 G HN 0.708 nan 8.290 nan 0.000 0.526 743 R N -0.001 120.538 120.500 0.065 0.000 2.507 743 R HA 0.467 4.795 4.340 -0.020 0.000 0.298 743 R C 1.573 177.860 176.300 -0.023 0.000 0.999 743 R CA 0.512 56.502 56.100 -0.184 0.000 1.082 743 R CB 0.257 30.149 30.300 -0.680 0.000 1.246 743 R HN 1.314 nan 8.270 nan 0.000 0.553 744 G N 0.883 109.689 108.800 0.010 0.000 2.642 744 G HA2 -0.311 3.637 3.960 -0.020 0.000 0.231 744 G HA3 -0.311 3.637 3.960 -0.020 0.000 0.231 744 G C -0.259 174.765 174.900 0.206 0.000 1.338 744 G CA -0.296 44.698 45.100 -0.175 0.000 0.883 744 G HN 0.336 nan 8.290 nan 0.000 0.570 745 S N -0.892 114.921 115.700 0.188 0.000 2.610 745 S HA 0.713 5.171 4.470 -0.020 0.000 0.273 745 S C 0.210 174.944 174.600 0.222 0.000 1.274 745 S CA -0.543 57.767 58.200 0.183 0.000 1.023 745 S CB 1.520 64.734 63.200 0.023 0.000 0.962 745 S HN 0.917 nan 8.310 nan 0.000 0.523 746 I N 2.280 122.907 120.570 0.094 0.000 2.328 746 I HA 0.430 4.589 4.170 -0.020 0.000 0.287 746 I C -0.055 176.088 176.117 0.043 0.000 1.012 746 I CA -0.106 61.185 61.300 -0.015 0.000 1.195 746 I CB 1.328 39.198 38.000 -0.217 0.000 1.350 746 I HN 0.725 nan 8.210 nan 0.000 0.464 747 S N 4.537 120.282 115.700 0.074 0.000 2.626 747 S HA 0.539 4.997 4.470 -0.020 0.000 0.275 747 S C -1.158 173.431 174.600 -0.019 0.000 1.175 747 S CA -0.397 57.834 58.200 0.052 0.000 0.982 747 S CB 1.491 64.683 63.200 -0.012 0.000 1.093 747 S HN 0.600 nan 8.310 nan 0.000 0.472 748 S N 1.918 117.542 115.700 -0.127 0.000 2.564 748 S HA 0.629 5.087 4.470 -0.020 0.000 0.274 748 S C 0.605 174.968 174.600 -0.394 0.000 1.124 748 S CA 0.055 58.028 58.200 -0.377 0.000 0.869 748 S CB 1.595 64.336 63.200 -0.765 0.000 1.105 748 S HN 0.964 nan 8.310 nan 0.000 0.472 749 T N 0.530 114.924 114.554 -0.266 0.000 3.122 749 T HA 0.336 4.674 4.350 -0.020 0.000 0.250 749 T C 0.621 175.310 174.700 -0.019 0.000 1.067 749 T CA -0.235 61.776 62.100 -0.149 0.000 0.966 749 T CB -0.266 68.539 68.868 -0.105 0.000 1.002 749 T HN 0.548 nan 8.240 nan 0.000 0.542 750 R N 1.304 121.675 120.500 -0.215 0.000 2.734 750 R HA 0.358 4.687 4.340 -0.020 0.000 0.266 750 R C -0.174 176.182 176.300 0.092 0.000 1.044 750 R CA -0.151 55.898 56.100 -0.086 0.000 1.128 750 R CB 0.170 30.333 30.300 -0.227 0.000 1.010 750 R HN 0.199 nan 8.270 nan 0.000 0.461 751 Q N 2.082 121.975 119.800 0.155 0.000 2.414 751 Q HA 0.251 4.579 4.340 -0.020 0.000 0.256 751 Q C -1.501 174.595 176.000 0.160 0.000 0.974 751 Q CA -0.360 55.565 55.803 0.204 0.000 0.723 751 Q CB 0.993 29.841 28.738 0.183 0.000 1.281 751 Q HN 0.519 nan 8.270 nan 0.000 0.470 752 R N 2.117 122.733 120.500 0.193 0.000 2.686 752 R HA 0.878 5.206 4.340 -0.020 0.000 0.286 752 R C -0.947 175.451 176.300 0.163 0.000 0.969 752 R CA -0.589 55.610 56.100 0.165 0.000 0.898 752 R CB 1.531 31.922 30.300 0.153 0.000 1.183 752 R HN 0.718 nan 8.270 nan 0.000 0.456 753 A N 4.845 127.758 122.820 0.155 0.000 2.483 753 A HA 0.346 4.654 4.320 -0.020 0.000 0.238 753 A C 0.328 177.997 177.584 0.141 0.000 1.070 753 A CA -0.227 51.905 52.037 0.158 0.000 0.770 753 A CB -0.015 19.070 19.000 0.142 0.000 1.008 753 A HN 0.710 nan 8.150 nan 0.000 0.497 754 I N -1.028 119.626 120.570 0.139 0.000 3.002 754 I HA 0.585 4.744 4.170 -0.020 0.000 0.310 754 I C 0.629 176.824 176.117 0.130 0.000 1.087 754 I CA -0.980 60.387 61.300 0.112 0.000 1.017 754 I CB 1.624 39.633 38.000 0.014 0.000 1.226 754 I HN 0.816 nan 8.210 nan 0.000 0.443 755 Y N 0.667 121.024 120.300 0.095 0.000 2.263 755 Y HA 0.343 4.878 4.550 -0.024 0.000 0.292 755 Y C -1.495 174.482 175.900 0.128 0.000 1.130 755 Y CA -0.276 57.883 58.100 0.098 0.000 1.179 755 Y CB -2.244 36.259 38.460 0.072 0.000 0.998 755 Y HN 0.347 nan 8.280 nan 0.000 0.532 756 P HA -0.015 nan 4.420 nan 0.000 0.276 756 P C -1.160 176.194 177.300 0.089 0.000 1.230 756 P CA -0.017 62.932 63.100 -0.252 0.000 0.776 756 P CB 0.762 32.165 31.700 -0.495 0.000 0.888 757 Y N 5.446 125.780 120.300 0.057 0.000 2.309 757 Y HA 0.454 5.012 4.550 0.013 0.000 0.327 757 Y C -0.540 175.445 175.900 0.142 0.000 1.172 757 Y CA -0.323 57.802 58.100 0.041 0.000 1.280 757 Y CB 0.373 38.848 38.460 0.025 0.000 1.234 757 Y HN 0.408 nan 8.280 nan 0.000 0.512 758 F N 2.144 121.505 119.950 -0.982 0.000 2.678 758 F HA 0.599 5.116 4.527 -0.016 0.000 0.308 758 F C -1.633 173.693 175.800 -0.790 0.000 1.118 758 F CA -1.255 56.312 58.000 -0.720 0.000 0.959 758 F CB 1.100 39.895 39.000 -0.340 0.000 1.305 758 F HN 0.455 nan 8.300 nan 0.000 0.443 759 E N 1.580 121.575 120.200 -0.342 0.000 2.222 759 E HA 0.787 5.125 4.350 -0.020 0.000 0.272 759 E C -0.930 175.697 176.600 0.044 0.000 0.982 759 E CA -1.365 54.910 56.400 -0.207 0.000 0.842 759 E CB 2.106 31.765 29.700 -0.068 0.000 1.144 759 E HN 0.903 nan 8.360 nan 0.000 0.397 760 A N 0.797 123.650 122.820 0.054 0.000 2.515 760 A HA 0.884 5.192 4.320 -0.020 0.000 0.296 760 A C -1.434 176.275 177.584 0.208 0.000 1.094 760 A CA -0.341 51.802 52.037 0.176 0.000 0.718 760 A CB 1.919 21.033 19.000 0.190 0.000 1.307 760 A HN 0.631 nan 8.150 nan 0.000 0.408 761 A N 0.694 123.720 122.820 0.342 0.000 2.609 761 A HA 0.832 5.140 4.320 -0.020 0.000 0.291 761 A C -1.179 176.662 177.584 0.430 0.000 1.096 761 A CA -0.484 51.725 52.037 0.286 0.000 0.684 761 A CB 1.394 20.499 19.000 0.176 0.000 1.282 761 A HN 1.112 nan 8.150 nan 0.000 0.412 762 N N -0.134 118.737 118.700 0.284 0.000 2.277 762 N HA 0.647 5.376 4.740 -0.020 0.000 0.286 762 N C -1.431 174.161 175.510 0.138 0.000 1.140 762 N CA 0.028 53.240 53.050 0.269 0.000 0.799 762 N CB 2.292 40.916 38.487 0.227 0.000 1.596 762 N HN 1.234 nan 8.380 nan 0.000 0.473 763 A N 2.157 125.031 122.820 0.091 0.000 2.457 763 A HA 0.376 4.684 4.320 -0.020 0.000 0.283 763 A C -1.613 175.931 177.584 -0.067 0.000 1.166 763 A CA -0.612 51.351 52.037 -0.123 0.000 0.740 763 A CB 0.955 19.968 19.000 0.022 0.000 1.181 763 A HN 0.726 nan 8.150 nan 0.000 0.446 764 D N 1.164 121.502 120.400 -0.103 0.000 2.375 764 D HA 0.444 5.073 4.640 -0.020 0.000 0.247 764 D C -0.201 176.079 176.300 -0.033 0.000 1.061 764 D CA -0.155 53.852 54.000 0.011 0.000 0.834 764 D CB 1.605 42.450 40.800 0.076 0.000 1.247 764 D HN 0.415 nan 8.370 nan 0.000 0.489 765 E N 2.614 122.847 120.200 0.055 0.000 1.979 765 E HA 0.126 4.464 4.350 -0.020 0.000 0.285 765 E C -0.718 175.910 176.600 0.046 0.000 1.188 765 E CA -0.145 56.300 56.400 0.075 0.000 1.214 765 E CB -0.220 29.623 29.700 0.237 0.000 1.210 765 E HN 0.435 nan 8.360 nan 0.000 0.477 766 Q N 0.871 120.677 119.800 0.010 0.000 2.486 766 Q HA 0.531 4.860 4.340 -0.020 0.000 0.274 766 Q C -0.890 175.117 176.000 0.011 0.000 1.076 766 Q CA -1.283 54.519 55.803 -0.002 0.000 0.872 766 Q CB 0.888 29.607 28.738 -0.030 0.000 1.383 766 Q HN 0.051 nan 8.270 nan 0.000 0.478 767 Q N 0.396 120.201 119.800 0.007 0.000 2.368 767 Q HA 0.513 4.842 4.340 -0.020 0.000 0.263 767 Q C -2.419 173.590 176.000 0.015 0.000 1.009 767 Q CA -1.517 54.296 55.803 0.017 0.000 0.818 767 Q CB 0.717 29.464 28.738 0.015 0.000 1.239 767 Q HN 0.415 nan 8.270 nan 0.000 0.464 768 P HA 0.209 nan 4.420 nan 0.000 0.276 768 P C -0.636 176.699 177.300 0.058 0.000 1.261 768 P CA -0.774 62.355 63.100 0.048 0.000 0.800 768 P CB 0.665 32.402 31.700 0.060 0.000 1.066 769 L N 0.320 121.580 121.223 0.062 0.000 2.483 769 L HA 0.190 4.519 4.340 -0.020 0.000 0.275 769 L C 0.142 177.035 176.870 0.038 0.000 1.220 769 L CA 0.213 55.064 54.840 0.017 0.000 0.833 769 L CB -0.172 41.914 42.059 0.045 0.000 1.102 769 L HN 0.334 nan 8.230 nan 0.000 0.490 770 F N 1.916 121.662 119.950 -0.341 0.000 2.556 770 F HA 0.621 5.136 4.527 -0.019 0.000 0.314 770 F C -1.139 174.301 175.800 -0.600 0.000 1.106 770 F CA -0.743 57.069 58.000 -0.314 0.000 0.911 770 F CB 1.408 40.269 39.000 -0.230 0.000 1.190 770 F HN 0.069 nan 8.300 nan 0.000 0.448 771 F N 5.408 124.795 119.950 -0.939 0.000 2.588 771 F HA 0.520 5.035 4.527 -0.020 0.000 0.310 771 F C -1.542 173.729 175.800 -0.882 0.000 1.082 771 F CA -0.993 56.622 58.000 -0.642 0.000 0.929 771 F CB 2.005 40.821 39.000 -0.307 0.000 1.254 771 F HN 0.408 nan 8.300 nan 0.000 0.455 772 Y N 3.528 123.569 120.300 -0.432 0.000 2.441 772 Y HA 0.727 5.266 4.550 -0.018 0.000 0.334 772 Y C -1.835 174.025 175.900 -0.066 0.000 1.061 772 Y CA -1.948 55.941 58.100 -0.351 0.000 1.032 772 Y CB 1.371 39.601 38.460 -0.384 0.000 1.266 772 Y HN 0.516 nan 8.280 nan 0.000 0.441 773 I N 6.392 126.812 120.570 -0.250 0.000 2.466 773 I HA 0.420 4.578 4.170 -0.020 0.000 0.289 773 I C -0.934 174.901 176.117 -0.470 0.000 1.026 773 I CA -0.946 60.191 61.300 -0.271 0.000 1.078 773 I CB 2.040 39.991 38.000 -0.081 0.000 1.249 773 I HN 0.509 nan 8.210 nan 0.000 0.429 774 K N 6.933 127.077 120.400 -0.426 0.000 2.483 774 K HA 0.413 4.722 4.320 -0.020 0.000 0.256 774 K C -0.738 175.790 176.600 -0.120 0.000 0.961 774 K CA -0.627 55.475 56.287 -0.309 0.000 0.873 774 K CB 0.945 33.275 32.500 -0.284 0.000 1.107 774 K HN 0.512 nan 8.250 nan 0.000 0.432 775 K N 3.454 123.833 120.400 -0.036 0.000 2.847 775 K HA 0.164 4.473 4.320 -0.020 0.000 0.213 775 K C -1.048 175.619 176.600 0.111 0.000 1.174 775 K CA -0.410 55.929 56.287 0.087 0.000 1.095 775 K CB 0.506 33.075 32.500 0.116 0.000 1.581 775 K HN 0.502 nan 8.250 nan 0.000 0.514 776 D N 0.520 120.928 120.400 0.013 0.000 2.602 776 D HA 0.270 4.898 4.640 -0.020 0.000 0.236 776 D C -0.861 175.361 176.300 -0.130 0.000 1.209 776 D CA -0.614 53.377 54.000 -0.015 0.000 0.831 776 D CB 1.635 42.399 40.800 -0.059 0.000 1.478 776 D HN 0.071 nan 8.370 nan 0.000 0.438 777 R N 0.970 121.431 120.500 -0.065 0.000 2.457 777 R HA 0.410 4.738 4.340 -0.020 0.000 0.284 777 R C -0.342 175.913 176.300 -0.074 0.000 1.024 777 R CA -0.574 55.492 56.100 -0.058 0.000 1.025 777 R CB 0.824 31.156 30.300 0.053 0.000 1.063 777 R HN 0.207 nan 8.270 nan 0.000 0.493 778 F N 1.894 121.818 119.950 -0.043 0.000 2.421 778 F HA 0.106 4.621 4.527 -0.020 0.000 0.358 778 F C 0.767 176.592 175.800 0.042 0.000 1.115 778 F CA -0.027 57.998 58.000 0.041 0.000 1.160 778 F CB 0.460 39.521 39.000 0.102 0.000 1.123 778 F HN 0.332 nan 8.300 nan 0.000 0.508 779 D N 2.090 122.572 120.400 0.137 0.000 2.433 779 D HA 0.087 4.716 4.640 -0.020 0.000 0.255 779 D C 0.128 176.466 176.300 0.064 0.000 1.226 779 D CA -0.306 53.734 54.000 0.067 0.000 1.015 779 D CB 0.522 41.301 40.800 -0.036 0.000 1.091 779 D HN 0.346 nan 8.370 nan 0.000 0.527 780 N N 1.221 119.952 118.700 0.051 0.000 2.482 780 N HA -0.023 4.705 4.740 -0.020 0.000 0.260 780 N C 0.066 175.555 175.510 -0.034 0.000 1.236 780 N CA 0.105 53.243 53.050 0.147 0.000 0.938 780 N CB 0.201 38.878 38.487 0.316 0.000 1.128 780 N HN 0.527 nan 8.380 nan 0.000 0.448 781 H N -1.135 117.915 119.070 -0.033 0.000 2.262 781 H HA -0.161 4.383 4.556 -0.019 0.000 0.303 781 H C -0.312 174.937 175.328 -0.131 0.000 0.860 781 H CA 0.766 56.745 56.048 -0.115 0.000 1.000 781 H CB -1.889 27.825 29.762 -0.080 0.000 1.584 781 H HN 0.738 nan 8.280 nan 0.000 0.304 782 G N 2.718 111.348 108.800 -0.284 0.000 2.213 782 G HA2 0.287 4.235 3.960 -0.020 0.000 0.249 782 G HA3 0.287 4.235 3.960 -0.020 0.000 0.249 782 G C -0.811 174.070 174.900 -0.032 0.000 2.618 782 G CA -0.866 44.102 45.100 -0.220 0.000 0.788 782 G HN 0.479 nan 8.290 nan 0.000 0.498 783 Y N 0.942 121.307 120.300 0.108 0.000 2.330 783 Y HA 0.370 4.908 4.550 -0.020 0.000 0.341 783 Y C 0.729 176.726 175.900 0.161 0.000 1.278 783 Y CA -0.484 57.746 58.100 0.216 0.000 1.453 783 Y CB 1.073 39.690 38.460 0.262 0.000 1.342 783 Y HN 0.350 nan 8.280 nan 0.000 0.590 784 D N 1.529 122.225 120.400 0.494 0.000 2.329 784 D HA 0.026 4.654 4.640 -0.020 0.000 0.232 784 D C 0.502 176.931 176.300 0.215 0.000 1.088 784 D CA -0.408 53.786 54.000 0.322 0.000 0.835 784 D CB 1.387 42.517 40.800 0.549 0.000 1.078 784 D HN 0.714 nan 8.370 nan 0.000 0.495 785 Q N 3.094 122.834 119.800 -0.100 0.000 2.364 785 Q HA -0.203 4.125 4.340 -0.020 0.000 0.209 785 Q C 0.278 176.152 176.000 -0.210 0.000 0.977 785 Q CA 1.333 56.989 55.803 -0.245 0.000 0.885 785 Q CB -0.188 28.270 28.738 -0.466 0.000 0.941 785 Q HN 0.509 nan 8.270 nan 0.000 0.464 786 Y N -0.817 119.415 120.300 -0.113 0.000 2.490 786 Y HA 0.242 4.779 4.550 -0.021 0.000 0.281 786 Y C -0.020 175.750 175.900 -0.216 0.000 1.174 786 Y CA -0.460 57.465 58.100 -0.293 0.000 1.295 786 Y CB 0.370 38.408 38.460 -0.703 0.000 1.062 786 Y HN 0.071 nan 8.280 nan 0.000 0.522 787 F N -0.655 119.522 119.950 0.378 0.000 2.623 787 F HA 0.286 4.800 4.527 -0.022 0.000 0.361 787 F C -0.730 175.233 175.800 0.272 0.000 1.469 787 F CA -0.767 57.445 58.000 0.353 0.000 1.126 787 F CB 0.506 39.784 39.000 0.464 0.000 1.221 787 F HN -0.214 nan 8.300 nan 0.000 0.536 788 Y N 0.383 120.779 120.300 0.160 0.000 2.571 788 Y HA 0.392 4.930 4.550 -0.020 0.000 0.341 788 Y C -1.560 174.332 175.900 -0.014 0.000 1.076 788 Y CA -1.210 56.910 58.100 0.032 0.000 1.029 788 Y CB 1.679 40.142 38.460 0.005 0.000 1.308 788 Y HN 0.029 nan 8.280 nan 0.000 0.461 789 D N 2.959 123.198 120.400 -0.269 0.000 2.542 789 D HA 0.215 4.844 4.640 -0.020 0.000 0.252 789 D C -0.942 175.294 176.300 -0.106 0.000 1.222 789 D CA -0.290 53.633 54.000 -0.128 0.000 0.895 789 D CB 1.044 41.742 40.800 -0.170 0.000 1.207 789 D HN 0.767 nan 8.370 nan 0.000 0.558 790 N N 1.517 120.269 118.700 0.087 0.000 2.398 790 N HA -0.010 4.718 4.740 -0.020 0.000 0.188 790 N C 1.262 176.787 175.510 0.025 0.000 1.122 790 N CA 0.190 53.312 53.050 0.120 0.000 0.866 790 N CB 0.530 39.095 38.487 0.130 0.000 0.970 790 N HN 0.258 nan 8.380 nan 0.000 0.462 791 T N -0.204 114.338 114.554 -0.020 0.000 3.088 791 T HA 0.127 4.465 4.350 -0.020 0.000 0.259 791 T C 0.324 175.000 174.700 -0.040 0.000 1.122 791 T CA 0.336 62.417 62.100 -0.031 0.000 1.095 791 T CB 0.135 68.977 68.868 -0.044 0.000 0.930 791 T HN -0.109 nan 8.240 nan 0.000 0.508 792 V N 1.217 121.094 119.914 -0.062 0.000 2.435 792 V HA 0.706 4.814 4.120 -0.020 0.000 0.290 792 V C 0.730 176.792 176.094 -0.053 0.000 1.030 792 V CA -0.357 61.902 62.300 -0.067 0.000 0.881 792 V CB 0.645 32.406 31.823 -0.103 0.000 0.983 792 V HN 0.543 nan 8.190 nan 0.000 0.445 793 G N 6.475 115.255 108.800 -0.034 0.000 2.846 793 G HA2 -0.128 3.821 3.960 -0.020 0.000 0.660 793 G HA3 -0.128 3.821 3.960 -0.020 0.000 0.660 793 G C -1.681 173.220 174.900 0.003 0.000 1.464 793 G CA -0.259 44.830 45.100 -0.018 0.000 0.891 793 G HN 0.625 nan 8.290 nan 0.000 0.552 794 P HA 0.014 nan 4.420 nan 0.000 0.223 794 P C 0.925 178.248 177.300 0.039 0.000 1.144 794 P CA 1.914 65.027 63.100 0.021 0.000 0.783 794 P CB -0.047 31.664 31.700 0.019 0.000 0.771 795 N N -3.562 115.174 118.700 0.060 0.000 2.261 795 N HA 0.285 5.014 4.740 -0.020 0.000 0.241 795 N C 0.318 175.946 175.510 0.197 0.000 1.374 795 N CA 0.206 53.322 53.050 0.109 0.000 0.802 795 N CB -0.171 38.384 38.487 0.114 0.000 1.339 795 N HN 0.055 nan 8.380 nan 0.000 0.498 796 G N 0.731 109.592 108.800 0.103 0.000 2.860 796 G HA2 -0.042 3.906 3.960 -0.020 0.000 0.553 796 G HA3 -0.042 3.906 3.960 -0.020 0.000 0.553 796 G C -0.537 174.208 174.900 -0.259 0.000 1.439 796 G CA -0.258 44.845 45.100 0.004 0.000 0.879 796 G HN 0.988 nan 8.290 nan 0.000 0.545 797 I N -2.751 117.360 120.570 -0.765 0.000 2.894 797 I HA 0.784 4.943 4.170 -0.020 0.000 0.302 797 I C -2.625 172.740 176.117 -1.253 0.000 1.188 797 I CA -2.878 57.924 61.300 -0.829 0.000 1.014 797 I CB 2.767 40.520 38.000 -0.412 0.000 1.242 797 I HN 0.565 nan 8.210 nan 0.000 0.430 798 P HA 0.131 nan 4.420 nan 0.000 0.274 798 P C 0.241 177.359 177.300 -0.303 0.000 1.231 798 P CA 0.009 62.743 63.100 -0.609 0.000 0.790 798 P CB 1.208 32.568 31.700 -0.567 0.000 0.951 799 T N -0.740 113.766 114.554 -0.079 0.000 3.023 799 T HA 0.336 4.674 4.350 -0.020 0.000 0.253 799 T C 0.481 175.194 174.700 0.022 0.000 1.038 799 T CA -0.069 62.022 62.100 -0.014 0.000 0.962 799 T CB 0.000 68.915 68.868 0.079 0.000 1.018 799 T HN 0.329 nan 8.240 nan 0.000 0.521 800 L N 2.539 123.777 121.223 0.025 0.000 2.562 800 L HA 0.504 4.832 4.340 -0.020 0.000 0.266 800 L C -2.102 174.666 176.870 -0.170 0.000 0.949 800 L CA -0.659 54.092 54.840 -0.148 0.000 0.879 800 L CB 1.765 43.563 42.059 -0.435 0.000 1.278 800 L HN 0.377 nan 8.230 nan 0.000 0.404 801 N N 1.371 119.932 118.700 -0.231 0.000 2.591 801 N HA 0.495 5.223 4.740 -0.020 0.000 0.263 801 N C -1.365 174.055 175.510 -0.151 0.000 1.308 801 N CA -0.532 52.418 53.050 -0.167 0.000 0.837 801 N CB 2.251 40.803 38.487 0.108 0.000 1.548 801 N HN 0.350 nan 8.380 nan 0.000 0.493 802 T N -2.109 112.400 114.554 -0.075 0.000 2.885 802 T HA 0.801 5.139 4.350 -0.020 0.000 0.285 802 T C -0.774 174.051 174.700 0.209 0.000 1.019 802 T CA -0.532 61.550 62.100 -0.031 0.000 1.010 802 T CB 1.177 70.024 68.868 -0.036 0.000 1.022 802 T HN 0.703 nan 8.240 nan 0.000 0.466 803 Y N -1.717 118.562 120.300 -0.035 0.000 2.741 803 Y HA 0.678 5.216 4.550 -0.019 0.000 0.339 803 Y C -0.467 175.427 175.900 -0.009 0.000 1.226 803 Y CA -1.327 56.772 58.100 -0.001 0.000 1.072 803 Y CB 0.425 38.889 38.460 0.006 0.000 1.331 803 Y HN 0.899 nan 8.280 nan 0.000 0.453 804 T N -1.928 112.717 114.554 0.151 0.000 2.927 804 T HA 0.481 4.819 4.350 -0.020 0.000 0.281 804 T C 1.016 175.761 174.700 0.075 0.000 0.998 804 T CA -0.320 61.811 62.100 0.050 0.000 1.019 804 T CB 1.379 70.288 68.868 0.069 0.000 1.061 804 T HN 1.280 nan 8.240 nan 0.000 0.518 805 G N 0.326 109.134 108.800 0.013 0.000 2.708 805 G HA2 -0.088 3.861 3.960 -0.020 0.000 0.210 805 G HA3 -0.088 3.861 3.960 -0.020 0.000 0.210 805 G C 1.292 176.232 174.900 0.066 0.000 1.141 805 G CA 0.318 45.430 45.100 0.020 0.000 0.788 805 G HN 0.896 nan 8.290 nan 0.000 0.531 806 E N 0.301 120.544 120.200 0.072 0.000 2.265 806 E HA -0.105 4.233 4.350 -0.020 0.000 0.196 806 E C 0.638 177.293 176.600 0.091 0.000 0.996 806 E CA 0.627 57.067 56.400 0.067 0.000 0.832 806 E CB -0.062 29.665 29.700 0.044 0.000 0.756 806 E HN 0.448 nan 8.360 nan 0.000 0.491 807 I N 1.294 121.934 120.570 0.118 0.000 2.714 807 I HA 0.144 4.302 4.170 -0.020 0.000 0.274 807 I C -2.229 173.992 176.117 0.173 0.000 1.261 807 I CA -1.838 59.531 61.300 0.116 0.000 1.008 807 I CB 2.269 40.304 38.000 0.059 0.000 1.289 807 I HN -0.245 nan 8.210 nan 0.000 0.529 808 P HA -0.042 nan 4.420 nan 0.000 0.215 808 P C 0.024 177.435 177.300 0.186 0.000 1.153 808 P CA 1.248 64.436 63.100 0.146 0.000 0.853 808 P CB 0.338 31.941 31.700 -0.163 0.000 0.788 809 S N -1.001 114.794 115.700 0.159 0.000 2.570 809 S HA 0.481 4.939 4.470 -0.020 0.000 0.286 809 S C -0.914 173.710 174.600 0.041 0.000 1.099 809 S CA -0.627 57.632 58.200 0.098 0.000 0.913 809 S CB 1.723 65.026 63.200 0.172 0.000 1.085 809 S HN 0.067 nan 8.310 nan 0.000 0.480 810 D N -0.857 119.531 120.400 -0.020 0.000 2.714 810 D HA 0.374 5.003 4.640 -0.020 0.000 0.278 810 D C 0.865 177.146 176.300 -0.032 0.000 1.102 810 D CA -0.607 53.375 54.000 -0.031 0.000 1.108 810 D CB -0.117 40.645 40.800 -0.064 0.000 1.444 810 D HN 0.345 nan 8.370 nan 0.000 0.568 811 S N -1.099 114.582 115.700 -0.032 0.000 2.537 811 S HA -0.171 4.287 4.470 -0.020 0.000 0.240 811 S C 1.541 176.116 174.600 -0.042 0.000 0.981 811 S CA 0.990 59.172 58.200 -0.031 0.000 0.948 811 S CB -1.028 62.158 63.200 -0.024 0.000 0.759 811 S HN 0.567 nan 8.310 nan 0.000 0.531 812 S N 0.209 115.877 115.700 -0.054 0.000 2.522 812 S HA 0.174 4.632 4.470 -0.020 0.000 0.227 812 S C 0.690 175.245 174.600 -0.076 0.000 0.986 812 S CA 0.100 58.260 58.200 -0.066 0.000 0.929 812 S CB -0.269 62.882 63.200 -0.081 0.000 0.769 812 S HN 0.422 nan 8.310 nan 0.000 0.529 813 S N 0.047 115.701 115.700 -0.077 0.000 2.454 813 S HA 0.626 5.084 4.470 -0.020 0.000 0.306 813 S C 0.503 175.031 174.600 -0.120 0.000 1.100 813 S CA -0.889 57.248 58.200 -0.104 0.000 1.087 813 S CB 0.976 64.119 63.200 -0.094 0.000 1.019 813 S HN 0.411 nan 8.310 nan 0.000 0.480 814 L N 3.947 125.066 121.223 -0.174 0.000 2.354 814 L HA 0.302 4.630 4.340 -0.020 0.000 0.212 814 L C 2.271 178.957 176.870 -0.307 0.000 1.091 814 L CA 0.531 55.266 54.840 -0.175 0.000 0.828 814 L CB -0.360 41.622 42.059 -0.129 0.000 0.973 814 L HN 0.806 nan 8.230 nan 0.000 0.461 815 G N -0.591 107.840 108.800 -0.614 0.000 3.181 815 G HA2 0.034 3.983 3.960 -0.020 0.000 0.219 815 G HA3 0.034 3.983 3.960 -0.020 0.000 0.219 815 G C 0.276 174.890 174.900 -0.478 0.000 1.182 815 G CA -0.029 44.364 45.100 -1.179 0.000 0.791 815 G HN 0.165 nan 8.290 nan 0.000 0.537 816 S N -0.354 115.218 115.700 -0.213 0.000 2.437 816 S HA 0.520 4.978 4.470 -0.020 0.000 0.305 816 S C 0.959 175.570 174.600 0.020 0.000 1.109 816 S CA -0.157 58.032 58.200 -0.018 0.000 1.099 816 S CB 1.889 65.112 63.200 0.038 0.000 1.004 816 S HN 0.450 nan 8.310 nan 0.000 0.475 817 T N 0.102 114.694 114.554 0.063 0.000 3.400 817 T HA 0.079 4.417 4.350 -0.020 0.000 0.228 817 T C 1.446 176.188 174.700 0.071 0.000 0.992 817 T CA -0.193 61.942 62.100 0.058 0.000 1.222 817 T CB -0.960 67.946 68.868 0.063 0.000 1.236 817 T HN 0.425 nan 8.240 nan 0.000 0.357 818 Y N 1.009 121.246 120.300 -0.106 0.000 2.165 818 Y HA -0.035 4.503 4.550 -0.020 0.000 0.286 818 Y C 1.861 177.674 175.900 -0.145 0.000 1.155 818 Y CA 1.449 59.435 58.100 -0.190 0.000 1.164 818 Y CB -0.451 37.716 38.460 -0.489 0.000 0.978 818 Y HN 0.404 nan 8.280 nan 0.000 0.513 819 W N 0.533 121.985 121.300 0.253 0.000 2.961 819 W HA 0.013 4.662 4.660 -0.017 0.000 0.240 819 W C 1.905 178.453 176.519 0.047 0.000 1.305 819 W CA 0.146 57.586 57.345 0.159 0.000 1.465 819 W CB 0.115 29.683 29.460 0.180 0.000 1.135 819 W HN -0.049 nan 8.180 nan 0.000 0.688 820 K N 0.061 120.566 120.400 0.175 0.000 2.356 820 K HA 0.004 4.312 4.320 -0.020 0.000 0.195 820 K C 1.827 178.415 176.600 -0.020 0.000 1.037 820 K CA 0.517 56.849 56.287 0.075 0.000 1.014 820 K CB 0.220 32.741 32.500 0.034 0.000 0.815 820 K HN 0.077 nan 8.250 nan 0.000 0.507 821 K N -0.165 120.168 120.400 -0.112 0.000 2.190 821 K HA 0.063 4.371 4.320 -0.020 0.000 0.202 821 K C -0.054 176.278 176.600 -0.447 0.000 1.045 821 K CA 0.414 56.506 56.287 -0.324 0.000 0.976 821 K CB 0.341 32.558 32.500 -0.472 0.000 0.849 821 K HN -0.120 nan 8.250 nan 0.000 0.468 822 Y N 0.807 120.931 120.300 -0.292 0.000 2.519 822 Y HA 0.230 4.768 4.550 -0.020 0.000 0.324 822 Y C 0.185 176.186 175.900 0.170 0.000 1.214 822 Y CA -0.853 57.128 58.100 -0.198 0.000 1.260 822 Y CB 1.204 39.316 38.460 -0.580 0.000 1.311 822 Y HN 0.286 nan 8.280 nan 0.000 0.505 823 N N -1.294 117.666 118.700 0.435 0.000 3.229 823 N HA 0.511 5.239 4.740 -0.020 0.000 0.315 823 N C -1.352 174.402 175.510 0.407 0.000 1.520 823 N CA -0.836 52.463 53.050 0.415 0.000 0.769 823 N CB 1.045 39.659 38.487 0.211 0.000 1.766 823 N HN 0.506 nan 8.380 nan 0.000 0.618 824 L N -0.392 120.964 121.223 0.222 0.000 3.122 824 L HA 0.381 4.709 4.340 -0.020 0.000 0.274 824 L C -0.306 176.664 176.870 0.167 0.000 1.222 824 L CA 0.010 54.980 54.840 0.217 0.000 1.028 824 L CB -0.445 41.664 42.059 0.084 0.000 1.386 824 L HN 1.092 nan 8.230 nan 0.000 0.578 825 T N -2.731 111.868 114.554 0.075 0.000 0.541 825 T HA -0.210 4.128 4.350 -0.020 0.000 0.774 825 T C 0.576 175.234 174.700 -0.069 0.000 0.992 825 T CA 0.572 62.637 62.100 -0.059 0.000 4.077 825 T CB -0.717 67.982 68.868 -0.282 0.000 2.303 825 T HN 0.508 nan 8.240 nan 0.000 0.398 826 N N 0.422 119.069 118.700 -0.088 0.000 2.571 826 N HA 0.046 4.774 4.740 -0.020 0.000 0.189 826 N C 1.032 176.506 175.510 -0.060 0.000 1.154 826 N CA 0.902 53.926 53.050 -0.044 0.000 0.907 826 N CB 0.026 38.499 38.487 -0.024 0.000 0.977 826 N HN 0.673 nan 8.380 nan 0.000 0.449 827 E N -0.384 119.712 120.200 -0.173 0.000 2.489 827 E HA 0.079 4.418 4.350 -0.020 0.000 0.193 827 E C -0.286 176.404 176.600 0.150 0.000 1.057 827 E CA 0.278 56.608 56.400 -0.116 0.000 0.866 827 E CB 0.176 29.604 29.700 -0.455 0.000 0.916 827 E HN 0.285 nan 8.360 nan 0.000 0.500 828 T N 0.935 115.573 114.554 0.139 0.000 2.795 828 T HA 0.335 4.673 4.350 -0.020 0.000 0.282 828 T C -0.021 174.707 174.700 0.047 0.000 0.980 828 T CA -0.252 61.953 62.100 0.175 0.000 1.012 828 T CB 1.519 70.478 68.868 0.153 0.000 0.936 828 T HN -0.202 nan 8.240 nan 0.000 0.457 829 S N 3.114 118.828 115.700 0.023 0.000 2.462 829 S HA 0.600 5.058 4.470 -0.020 0.000 0.294 829 S C -0.223 174.237 174.600 -0.232 0.000 1.144 829 S CA -0.692 57.460 58.200 -0.081 0.000 1.088 829 S CB 0.465 63.629 63.200 -0.060 0.000 1.009 829 S HN 0.513 nan 8.310 nan 0.000 0.484 830 I N 3.289 123.626 120.570 -0.389 0.000 2.509 830 I HA 0.491 4.649 4.170 -0.020 0.000 0.293 830 I C -0.852 174.921 176.117 -0.572 0.000 1.020 830 I CA -0.616 60.341 61.300 -0.572 0.000 1.088 830 I CB 1.654 39.071 38.000 -0.971 0.000 1.267 830 I HN 0.441 nan 8.210 nan 0.000 0.430 831 I N 5.758 126.036 120.570 -0.487 0.000 2.382 831 I HA 0.400 4.558 4.170 -0.020 0.000 0.286 831 I C -0.134 175.771 176.117 -0.354 0.000 1.002 831 I CA -0.547 60.465 61.300 -0.480 0.000 1.135 831 I CB 1.595 39.186 38.000 -0.682 0.000 1.288 831 I HN 0.529 nan 8.210 nan 0.000 0.448 832 R N 6.322 126.684 120.500 -0.232 0.000 2.255 832 R HA 0.628 4.956 4.340 -0.020 0.000 0.326 832 R C -1.596 174.629 176.300 -0.126 0.000 0.986 832 R CA -0.379 55.661 56.100 -0.101 0.000 0.847 832 R CB 1.270 31.620 30.300 0.084 0.000 1.111 832 R HN 0.454 nan 8.270 nan 0.000 0.452 833 V N 3.957 123.825 119.914 -0.078 0.000 2.325 833 V HA 0.252 4.360 4.120 -0.020 0.000 0.280 833 V C -0.051 176.116 176.094 0.121 0.000 1.016 833 V CA -0.524 61.757 62.300 -0.032 0.000 0.818 833 V CB 1.105 32.901 31.823 -0.046 0.000 1.019 833 V HN 0.830 nan 8.190 nan 0.000 0.434 834 S N 4.109 119.814 115.700 0.008 0.000 2.730 834 S HA 0.501 4.959 4.470 -0.020 0.000 0.284 834 S C 0.171 174.536 174.600 -0.391 0.000 1.153 834 S CA -0.796 57.295 58.200 -0.181 0.000 0.995 834 S CB 0.939 64.049 63.200 -0.150 0.000 1.058 834 S HN 0.907 nan 8.310 nan 0.000 0.552 835 N N 0.594 118.833 118.700 -0.769 0.000 2.408 835 N HA 0.214 4.942 4.740 -0.020 0.000 0.260 835 N C -0.218 175.226 175.510 -0.110 0.000 1.242 835 N CA -0.477 52.359 53.050 -0.356 0.000 0.959 835 N CB 0.471 38.781 38.487 -0.295 0.000 1.201 835 N HN 0.580 nan 8.380 nan 0.000 0.511 836 S N -1.437 114.271 115.700 0.014 0.000 2.707 836 S HA 0.508 4.966 4.470 -0.020 0.000 0.276 836 S C 1.413 176.004 174.600 -0.015 0.000 1.179 836 S CA -0.321 57.905 58.200 0.043 0.000 0.992 836 S CB 0.887 64.153 63.200 0.110 0.000 1.030 836 S HN 0.803 nan 8.310 nan 0.000 0.554 837 A N 0.864 123.663 122.820 -0.035 0.000 1.927 837 A HA -0.098 4.211 4.320 -0.020 0.000 0.220 837 A C 1.594 179.089 177.584 -0.148 0.000 1.185 837 A CA 1.406 53.391 52.037 -0.085 0.000 0.639 837 A CB -0.583 18.368 19.000 -0.082 0.000 0.820 837 A HN 0.813 nan 8.150 nan 0.000 0.451 838 R N -1.982 118.451 120.500 -0.112 0.000 2.647 838 R HA 0.436 4.765 4.340 -0.020 0.000 0.295 838 R C 0.070 176.469 176.300 0.166 0.000 1.267 838 R CA 0.317 56.292 56.100 -0.207 0.000 1.386 838 R CB 0.815 30.968 30.300 -0.244 0.000 1.309 838 R HN 0.563 nan 8.270 nan 0.000 0.692 839 G N -0.074 108.850 108.800 0.207 0.000 2.364 839 G HA2 0.547 4.496 3.960 -0.020 0.000 0.286 839 G HA3 0.547 4.496 3.960 -0.020 0.000 0.286 839 G C -1.839 173.172 174.900 0.185 0.000 1.241 839 G CA -0.150 45.094 45.100 0.241 0.000 0.887 839 G HN 0.213 nan 8.290 nan 0.000 0.484 840 A N -0.376 122.542 122.820 0.163 0.000 2.355 840 A HA 0.835 5.143 4.320 -0.020 0.000 0.324 840 A C -0.814 176.898 177.584 0.213 0.000 1.117 840 A CA -0.662 51.478 52.037 0.171 0.000 0.785 840 A CB 1.463 20.556 19.000 0.156 0.000 1.254 840 A HN 0.510 nan 8.150 nan 0.000 0.453 841 N N -0.194 118.644 118.700 0.229 0.000 2.319 841 N HA 0.784 5.512 4.740 -0.020 0.000 0.305 841 N C -0.275 175.368 175.510 0.221 0.000 1.103 841 N CA 0.055 53.293 53.050 0.314 0.000 0.815 841 N CB 2.190 40.857 38.487 0.299 0.000 1.288 841 N HN 1.023 nan 8.380 nan 0.000 0.493 842 G N -0.211 108.719 108.800 0.217 0.000 2.704 842 G HA2 0.676 4.625 3.960 -0.020 0.000 0.293 842 G HA3 0.676 4.625 3.960 -0.020 0.000 0.293 842 G C -1.178 173.787 174.900 0.108 0.000 1.421 842 G CA -0.635 44.550 45.100 0.141 0.000 0.870 842 G HN 0.558 nan 8.290 nan 0.000 0.492 843 I N -2.287 118.309 120.570 0.044 0.000 2.934 843 I HA 0.882 5.040 4.170 -0.020 0.000 0.306 843 I C -1.072 175.018 176.117 -0.045 0.000 1.110 843 I CA -1.290 60.029 61.300 0.030 0.000 1.019 843 I CB 2.842 40.783 38.000 -0.099 0.000 1.227 843 I HN 0.488 nan 8.210 nan 0.000 0.434 844 K N 4.808 125.164 120.400 -0.073 0.000 2.545 844 K HA 0.641 4.949 4.320 -0.020 0.000 0.252 844 K C -2.169 174.376 176.600 -0.092 0.000 0.948 844 K CA -0.602 55.515 56.287 -0.285 0.000 0.827 844 K CB 2.328 34.608 32.500 -0.367 0.000 1.128 844 K HN 0.856 nan 8.250 nan 0.000 0.429 845 I N 3.148 123.672 120.570 -0.076 0.000 2.533 845 I HA 0.475 4.634 4.170 -0.020 0.000 0.290 845 I C -0.920 175.199 176.117 0.004 0.000 1.056 845 I CA -0.692 60.615 61.300 0.012 0.000 1.057 845 I CB 1.909 39.853 38.000 -0.093 0.000 1.240 845 I HN 0.855 nan 8.210 nan 0.000 0.423 846 A N 6.248 129.026 122.820 -0.070 0.000 2.401 846 A HA 0.345 4.653 4.320 -0.020 0.000 0.259 846 A C 0.628 178.082 177.584 -0.217 0.000 1.103 846 A CA -0.319 51.455 52.037 -0.437 0.000 0.789 846 A CB 0.648 19.331 19.000 -0.529 0.000 1.035 846 A HN 0.855 nan 8.150 nan 0.000 0.491 847 L N 1.381 122.477 121.223 -0.210 0.000 2.079 847 L HA -0.145 4.183 4.340 -0.020 0.000 0.210 847 L C 2.131 178.960 176.870 -0.068 0.000 1.081 847 L CA 1.627 56.406 54.840 -0.102 0.000 0.752 847 L CB -0.384 41.633 42.059 -0.069 0.000 0.896 847 L HN 0.697 nan 8.230 nan 0.000 0.433 848 E N -0.320 119.825 120.200 -0.091 0.000 2.472 848 E HA -0.157 4.181 4.350 -0.020 0.000 0.200 848 E C 1.939 178.545 176.600 0.011 0.000 1.046 848 E CA 0.346 56.723 56.400 -0.038 0.000 0.871 848 E CB -0.069 29.601 29.700 -0.050 0.000 0.806 848 E HN 0.480 nan 8.360 nan 0.000 0.533 849 E N 0.229 120.440 120.200 0.018 0.000 2.274 849 E HA -0.030 4.309 4.350 -0.020 0.000 0.194 849 E C 0.422 177.131 176.600 0.181 0.000 0.996 849 E CA 0.108 56.565 56.400 0.095 0.000 0.840 849 E CB 0.233 29.982 29.700 0.081 0.000 0.772 849 E HN 0.023 nan 8.360 nan 0.000 0.491 850 V N 2.502 122.491 119.914 0.125 0.000 2.572 850 V HA -0.038 4.070 4.120 -0.020 0.000 0.291 850 V C 0.470 176.671 176.094 0.178 0.000 1.039 850 V CA 0.373 62.789 62.300 0.193 0.000 1.055 850 V CB 0.777 32.653 31.823 0.087 0.000 0.969 850 V HN 0.080 nan 8.190 nan 0.000 0.482 851 Q N 2.288 122.213 119.800 0.209 0.000 2.274 851 Q HA 0.408 4.736 4.340 -0.020 0.000 0.260 851 Q C -0.290 175.717 176.000 0.012 0.000 0.974 851 Q CA -0.773 55.044 55.803 0.025 0.000 0.876 851 Q CB 2.040 30.671 28.738 -0.178 0.000 1.297 851 Q HN 0.757 nan 8.270 nan 0.000 0.446 852 E N 0.254 120.452 120.200 -0.003 0.000 2.452 852 E HA 0.121 4.459 4.350 -0.020 0.000 0.261 852 E C 0.704 177.304 176.600 0.001 0.000 0.987 852 E CA 1.650 58.048 56.400 -0.002 0.000 0.926 852 E CB 0.096 29.792 29.700 -0.005 0.000 0.934 852 E HN 0.747 nan 8.360 nan 0.000 0.452 853 G N 4.205 113.013 108.800 0.013 0.000 2.179 853 G HA2 -0.323 3.626 3.960 -0.020 0.000 0.260 853 G HA3 -0.323 3.626 3.960 -0.020 0.000 0.260 853 G C 0.053 175.047 174.900 0.158 0.000 0.977 853 G CA 0.526 45.668 45.100 0.070 0.000 0.641 853 G HN 0.494 nan 8.290 nan 0.000 0.533 854 K N 1.380 121.841 120.400 0.101 0.000 2.842 854 K HA 0.296 4.605 4.320 -0.020 0.000 0.176 854 K C -2.648 174.093 176.600 0.235 0.000 1.080 854 K CA -1.569 54.825 56.287 0.178 0.000 0.954 854 K CB 2.336 34.817 32.500 -0.032 0.000 1.203 854 K HN 0.225 nan 8.250 nan 0.000 0.611 855 P HA 0.001 nan 4.420 nan 0.000 0.267 855 P C -0.264 177.072 177.300 0.060 0.000 1.200 855 P CA -0.138 62.998 63.100 0.061 0.000 0.772 855 P CB 1.169 32.848 31.700 -0.036 0.000 0.855 856 V N 4.541 124.446 119.914 -0.015 0.000 2.604 856 V HA 0.442 4.550 4.120 -0.020 0.000 0.305 856 V C 0.440 176.449 176.094 -0.141 0.000 1.043 856 V CA -0.631 61.608 62.300 -0.101 0.000 0.888 856 V CB 1.738 33.469 31.823 -0.154 0.000 0.995 856 V HN 0.396 nan 8.190 nan 0.000 0.429 857 I N 5.230 125.682 120.570 -0.196 0.000 2.466 857 I HA 0.503 4.661 4.170 -0.020 0.000 0.289 857 I C -0.786 175.174 176.117 -0.262 0.000 1.026 857 I CA -0.452 60.725 61.300 -0.206 0.000 1.078 857 I CB 2.106 39.976 38.000 -0.216 0.000 1.249 857 I HN 0.424 nan 8.210 nan 0.000 0.429 858 I N 5.023 125.451 120.570 -0.235 0.000 2.312 858 I HA 0.277 4.436 4.170 -0.020 0.000 0.290 858 I C 0.266 176.268 176.117 -0.192 0.000 1.008 858 I CA -0.129 61.016 61.300 -0.258 0.000 1.226 858 I CB 1.636 39.482 38.000 -0.256 0.000 1.371 858 I HN 0.508 nan 8.210 nan 0.000 0.468 859 T N 2.845 117.290 114.554 -0.181 0.000 2.918 859 T HA 0.317 4.655 4.350 -0.020 0.000 0.286 859 T C 0.738 175.395 174.700 -0.071 0.000 1.026 859 T CA -0.417 61.614 62.100 -0.115 0.000 1.031 859 T CB 1.516 70.323 68.868 -0.102 0.000 1.046 859 T HN 0.556 nan 8.240 nan 0.000 0.479 860 S N 2.041 117.712 115.700 -0.048 0.000 2.524 860 S HA 0.472 4.931 4.470 -0.020 0.000 0.215 860 S C 1.101 175.753 174.600 0.086 0.000 0.986 860 S CA 0.075 58.275 58.200 -0.000 0.000 0.911 860 S CB -0.296 62.782 63.200 -0.203 0.000 0.805 860 S HN 1.369 nan 8.310 nan 0.000 0.501 861 G N 2.334 111.154 108.800 0.033 0.000 2.553 861 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.242 861 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.242 861 G C -0.796 174.110 174.900 0.012 0.000 1.277 861 G CA -0.645 44.470 45.100 0.025 0.000 0.910 861 G HN 0.466 nan 8.290 nan 0.000 0.576 862 N N 0.296 118.981 118.700 -0.026 0.000 2.434 862 N HA 0.548 5.277 4.740 -0.020 0.000 0.272 862 N C -0.028 175.494 175.510 0.021 0.000 1.040 862 N CA -0.398 52.623 53.050 -0.047 0.000 0.956 862 N CB 1.201 39.557 38.487 -0.218 0.000 1.108 862 N HN 0.559 nan 8.380 nan 0.000 0.481 863 L N 1.716 122.925 121.223 -0.022 0.000 2.265 863 L HA 0.339 4.667 4.340 -0.020 0.000 0.288 863 L C 0.316 177.156 176.870 -0.050 0.000 1.058 863 L CA -0.406 54.351 54.840 -0.140 0.000 0.809 863 L CB 0.902 42.558 42.059 -0.671 0.000 1.179 863 L HN 0.667 nan 8.230 nan 0.000 0.429 864 S N 0.220 115.996 115.700 0.127 0.000 2.751 864 S HA 0.532 4.991 4.470 -0.020 0.000 0.247 864 S C 0.726 175.564 174.600 0.396 0.000 1.103 864 S CA 0.046 58.441 58.200 0.324 0.000 1.090 864 S CB 0.946 64.319 63.200 0.289 0.000 0.928 864 S HN 1.009 nan 8.310 nan 0.000 0.502 865 G N 1.260 110.238 108.800 0.298 0.000 2.551 865 G HA2 -0.158 3.790 3.960 -0.020 0.000 0.186 865 G HA3 -0.158 3.790 3.960 -0.020 0.000 0.186 865 G C 0.259 175.321 174.900 0.269 0.000 1.002 865 G CA -0.086 45.194 45.100 0.300 0.000 0.723 865 G HN 1.097 nan 8.290 nan 0.000 0.481 866 S N 0.120 116.001 115.700 0.302 0.000 2.617 866 S HA 0.673 5.131 4.470 -0.020 0.000 0.259 866 S C -0.007 174.790 174.600 0.329 0.000 1.301 866 S CA 0.603 58.997 58.200 0.324 0.000 0.984 866 S CB 1.688 65.141 63.200 0.422 0.000 0.954 866 S HN 0.491 nan 8.310 nan 0.000 0.572 867 T N 1.388 116.119 114.554 0.295 0.000 2.841 867 T HA 0.672 5.010 4.350 -0.020 0.000 0.283 867 T C -0.200 174.565 174.700 0.108 0.000 1.000 867 T CA -0.602 61.633 62.100 0.226 0.000 0.977 867 T CB 1.530 70.517 68.868 0.198 0.000 0.979 867 T HN 0.936 nan 8.240 nan 0.000 0.446 868 T N 0.532 115.089 114.554 0.004 0.000 2.885 868 T HA 0.831 5.170 4.350 -0.020 0.000 0.285 868 T C -0.672 174.018 174.700 -0.018 0.000 1.019 868 T CA -0.788 61.254 62.100 -0.096 0.000 1.010 868 T CB 0.758 69.473 68.868 -0.256 0.000 1.022 868 T HN 0.408 nan 8.240 nan 0.000 0.466 869 I N 1.900 122.451 120.570 -0.033 0.000 2.498 869 I HA 0.553 4.711 4.170 -0.020 0.000 0.290 869 I C -0.920 175.140 176.117 -0.094 0.000 1.032 869 I CA -1.096 60.174 61.300 -0.049 0.000 1.073 869 I CB 2.473 40.438 38.000 -0.058 0.000 1.251 869 I HN 0.478 nan 8.210 nan 0.000 0.426 870 V N 5.063 124.911 119.914 -0.111 0.000 2.487 870 V HA 0.913 5.021 4.120 -0.020 0.000 0.298 870 V C -0.175 175.748 176.094 -0.284 0.000 1.028 870 V CA -0.398 61.759 62.300 -0.238 0.000 0.860 870 V CB 1.499 33.132 31.823 -0.317 0.000 0.991 870 V HN 0.852 nan 8.190 nan 0.000 0.427 871 A N 4.866 127.501 122.820 -0.309 0.000 2.556 871 A HA 0.941 5.249 4.320 -0.020 0.000 0.294 871 A C -0.874 176.716 177.584 0.011 0.000 1.091 871 A CA -0.866 51.065 52.037 -0.177 0.000 0.704 871 A CB 2.065 20.778 19.000 -0.478 0.000 1.300 871 A HN 0.783 nan 8.150 nan 0.000 0.406 872 R N 0.774 121.409 120.500 0.224 0.000 2.599 872 R HA 0.714 5.042 4.340 -0.020 0.000 0.295 872 R C -1.210 175.328 176.300 0.396 0.000 0.963 872 R CA -0.490 55.802 56.100 0.321 0.000 0.883 872 R CB 1.423 31.904 30.300 0.301 0.000 1.171 872 R HN 0.739 nan 8.270 nan 0.000 0.450 873 K N 3.329 123.985 120.400 0.425 0.000 2.616 873 K HA 0.084 4.392 4.320 -0.020 0.000 0.255 873 K C -1.278 175.512 176.600 0.315 0.000 0.995 873 K CA -0.338 56.120 56.287 0.285 0.000 0.860 873 K CB 1.216 33.780 32.500 0.107 0.000 1.264 873 K HN 0.815 nan 8.250 nan 0.000 0.451 874 E N 2.359 122.681 120.200 0.203 0.000 2.183 874 E HA -0.270 4.068 4.350 -0.020 0.000 0.196 874 E C 0.484 177.241 176.600 0.261 0.000 1.364 874 E CA 1.073 57.593 56.400 0.200 0.000 0.700 874 E CB -1.295 28.513 29.700 0.179 0.000 1.106 874 E HN 1.104 nan 8.360 nan 0.000 0.347 875 G N -0.883 108.014 108.800 0.162 0.000 2.162 875 G HA2 -0.349 3.599 3.960 -0.020 0.000 0.260 875 G HA3 -0.349 3.599 3.960 -0.020 0.000 0.260 875 G C -0.328 174.497 174.900 -0.125 0.000 0.976 875 G CA 0.602 45.710 45.100 0.013 0.000 0.655 875 G HN 0.384 nan 8.290 nan 0.000 0.533 876 Y N -0.616 119.748 120.300 0.106 0.000 2.499 876 Y HA 0.716 5.250 4.550 -0.027 0.000 0.347 876 Y C 0.241 176.177 175.900 0.060 0.000 0.987 876 Y CA -1.431 56.686 58.100 0.030 0.000 1.044 876 Y CB 1.526 39.959 38.460 -0.045 0.000 1.245 876 Y HN 0.004 nan 8.280 nan 0.000 0.461 877 I N 3.235 123.842 120.570 0.062 0.000 2.377 877 I HA 0.253 4.411 4.170 -0.020 0.000 0.293 877 I C -1.016 175.043 176.117 -0.097 0.000 0.987 877 I CA -1.354 59.951 61.300 0.008 0.000 1.185 877 I CB 0.870 38.800 38.000 -0.117 0.000 1.341 877 I HN 0.537 nan 8.210 nan 0.000 0.455 878 Y N 4.518 124.786 120.300 -0.053 0.000 2.377 878 Y HA 0.525 5.065 4.550 -0.018 0.000 0.339 878 Y C 0.248 176.055 175.900 -0.155 0.000 1.011 878 Y CA -0.866 57.199 58.100 -0.059 0.000 1.093 878 Y CB 1.756 40.194 38.460 -0.037 0.000 1.201 878 Y HN 0.399 nan 8.280 nan 0.000 0.455 879 K N 2.291 122.690 120.400 -0.002 0.000 2.541 879 K HA 0.753 5.061 4.320 -0.020 0.000 0.250 879 K C -2.143 174.456 176.600 -0.001 0.000 0.950 879 K CA -0.473 55.779 56.287 -0.060 0.000 0.805 879 K CB 1.319 33.743 32.500 -0.127 0.000 1.166 879 K HN 0.512 nan 8.250 nan 0.000 0.430 880 V N 3.599 123.522 119.914 0.015 0.000 2.604 880 V HA 0.382 4.490 4.120 -0.020 0.000 0.305 880 V C -0.986 175.179 176.094 0.119 0.000 1.043 880 V CA -0.829 61.519 62.300 0.080 0.000 0.888 880 V CB 1.672 33.542 31.823 0.079 0.000 0.995 880 V HN 0.836 nan 8.190 nan 0.000 0.429 881 H N 1.740 120.840 119.070 0.050 0.000 2.727 881 H HA 0.605 5.149 4.556 -0.020 0.000 0.330 881 H C -0.856 174.527 175.328 0.092 0.000 0.986 881 H CA -0.155 55.927 56.048 0.057 0.000 1.251 881 H CB 1.630 31.412 29.762 0.034 0.000 1.493 881 H HN 0.704 nan 8.280 nan 0.000 0.515 882 T N 3.158 117.931 114.554 0.364 0.000 2.887 882 T HA 0.713 5.051 4.350 -0.020 0.000 0.288 882 T C -0.241 174.622 174.700 0.272 0.000 1.021 882 T CA 0.280 62.528 62.100 0.245 0.000 1.000 882 T CB 1.478 70.454 68.868 0.180 0.000 1.034 882 T HN 0.953 nan 8.240 nan 0.000 0.467 883 G N 1.133 110.089 108.800 0.260 0.000 2.336 883 G HA2 0.470 4.419 3.960 -0.020 0.000 0.286 883 G HA3 0.470 4.419 3.960 -0.020 0.000 0.286 883 G C -1.064 173.964 174.900 0.213 0.000 1.269 883 G CA 0.078 45.350 45.100 0.287 0.000 0.873 883 G HN 0.859 nan 8.290 nan 0.000 0.494 884 T N -1.246 113.347 114.554 0.064 0.000 2.956 884 T HA 0.552 4.890 4.350 -0.020 0.000 0.312 884 T C 1.264 175.907 174.700 -0.096 0.000 1.151 884 T CA 0.952 62.951 62.100 -0.168 0.000 1.024 884 T CB 1.371 69.927 68.868 -0.520 0.000 1.140 884 T HN 1.435 nan 8.240 nan 0.000 0.473 885 T N 1.039 115.523 114.554 -0.118 0.000 3.088 885 T HA 0.270 4.609 4.350 -0.020 0.000 0.259 885 T C 0.774 175.430 174.700 -0.072 0.000 1.122 885 T CA 0.268 62.322 62.100 -0.076 0.000 1.095 885 T CB 0.049 68.868 68.868 -0.081 0.000 0.930 885 T HN 0.514 nan 8.240 nan 0.000 0.508 886 K N 0.824 121.157 120.400 -0.112 0.000 2.240 886 K HA 0.451 4.759 4.320 -0.020 0.000 0.237 886 K C -0.351 176.212 176.600 -0.063 0.000 1.027 886 K CA -0.681 55.553 56.287 -0.089 0.000 0.937 886 K CB 1.026 33.455 32.500 -0.118 0.000 1.171 886 K HN -0.073 nan 8.250 nan 0.000 0.479 887 S N 1.867 117.546 115.700 -0.034 0.000 3.513 887 S HA 0.228 4.686 4.470 -0.020 0.000 0.209 887 S C -0.305 174.297 174.600 0.004 0.000 1.446 887 S CA -0.391 57.808 58.200 -0.002 0.000 1.150 887 S CB -0.568 62.638 63.200 0.010 0.000 1.266 887 S HN 0.345 nan 8.310 nan 0.000 0.502 888 L N 2.756 123.971 121.223 -0.014 0.000 2.356 888 L HA 0.329 4.657 4.340 -0.020 0.000 0.282 888 L C 0.772 177.709 176.870 0.111 0.000 1.132 888 L CA -0.616 54.242 54.840 0.029 0.000 0.923 888 L CB -0.056 41.983 42.059 -0.033 0.000 1.278 888 L HN 0.353 nan 8.230 nan 0.000 0.436 889 A N 2.485 125.358 122.820 0.089 0.000 2.548 889 A HA 0.389 4.698 4.320 -0.020 0.000 0.247 889 A C 1.402 179.056 177.584 0.117 0.000 1.067 889 A CA 0.736 52.830 52.037 0.095 0.000 0.757 889 A CB -0.068 18.970 19.000 0.064 0.000 0.996 889 A HN 1.070 nan 8.150 nan 0.000 0.504 890 G N 1.464 110.338 108.800 0.123 0.000 2.179 890 G HA2 -0.350 3.598 3.960 -0.020 0.000 0.260 890 G HA3 -0.350 3.598 3.960 -0.020 0.000 0.260 890 G C 0.760 175.732 174.900 0.119 0.000 0.977 890 G CA 0.907 46.068 45.100 0.102 0.000 0.641 890 G HN 1.302 nan 8.290 nan 0.000 0.533 891 F N 2.003 121.972 119.950 0.033 0.000 2.075 891 F HA -0.041 4.474 4.527 -0.020 0.000 0.297 891 F C 2.727 178.550 175.800 0.037 0.000 1.113 891 F CA 2.906 60.924 58.000 0.029 0.000 1.218 891 F CB -0.492 38.525 39.000 0.029 0.000 0.984 891 F HN 0.140 nan 8.300 nan 0.000 0.472 892 T N -0.262 114.438 114.554 0.244 0.000 2.699 892 T HA -0.224 4.114 4.350 -0.020 0.000 0.268 892 T C 2.010 176.716 174.700 0.009 0.000 1.036 892 T CA 1.855 64.043 62.100 0.148 0.000 1.147 892 T CB -0.733 68.273 68.868 0.230 0.000 0.862 892 T HN 0.463 nan 8.240 nan 0.000 0.446 893 S N 0.684 116.395 115.700 0.017 0.000 2.603 893 S HA 0.023 4.482 4.470 -0.020 0.000 0.220 893 S C 1.674 176.238 174.600 -0.060 0.000 0.967 893 S CA 0.829 59.031 58.200 0.003 0.000 0.920 893 S CB -0.393 62.830 63.200 0.039 0.000 0.773 893 S HN 0.734 nan 8.310 nan 0.000 0.529 894 T N -1.731 112.738 114.554 -0.143 0.000 3.364 894 T HA 0.143 4.482 4.350 -0.020 0.000 0.179 894 T C 1.691 176.209 174.700 -0.304 0.000 0.939 894 T CA 0.723 62.712 62.100 -0.184 0.000 1.094 894 T CB -0.978 67.802 68.868 -0.145 0.000 1.532 894 T HN 0.087 nan 8.240 nan 0.000 0.346 895 T N 1.816 116.078 114.554 -0.486 0.000 2.759 895 T HA 0.067 4.406 4.350 -0.020 0.000 0.269 895 T C 2.167 176.471 174.700 -0.660 0.000 1.042 895 T CA 1.539 63.270 62.100 -0.615 0.000 1.140 895 T CB -1.112 67.248 68.868 -0.846 0.000 0.864 895 T HN 0.634 nan 8.240 nan 0.000 0.455 896 G N 0.900 109.214 108.800 -0.810 0.000 2.422 896 G HA2 -0.164 3.784 3.960 -0.020 0.000 0.218 896 G HA3 -0.164 3.784 3.960 -0.020 0.000 0.218 896 G C 1.665 176.488 174.900 -0.127 0.000 1.146 896 G CA 0.735 45.634 45.100 -0.336 0.000 0.769 896 G HN 0.448 nan 8.290 nan 0.000 0.547 897 V N 0.589 120.420 119.914 -0.138 0.000 2.358 897 V HA -0.110 3.998 4.120 -0.020 0.000 0.246 897 V C 2.660 178.710 176.094 -0.072 0.000 1.047 897 V CA 2.153 64.419 62.300 -0.056 0.000 1.035 897 V CB -0.291 31.514 31.823 -0.030 0.000 0.658 897 V HN 0.445 nan 8.190 nan 0.000 0.452 898 K N 0.112 120.426 120.400 -0.143 0.000 2.032 898 K HA -0.220 4.089 4.320 -0.020 0.000 0.209 898 K C 2.266 178.834 176.600 -0.054 0.000 1.048 898 K CA 1.383 57.591 56.287 -0.132 0.000 0.927 898 K CB -0.063 32.343 32.500 -0.158 0.000 0.712 898 K HN 0.261 nan 8.250 nan 0.000 0.441 899 K N 0.249 120.625 120.400 -0.039 0.000 2.097 899 K HA -0.106 4.202 4.320 -0.020 0.000 0.206 899 K C 2.143 178.779 176.600 0.060 0.000 1.049 899 K CA 1.284 57.590 56.287 0.031 0.000 0.933 899 K CB -0.351 32.183 32.500 0.058 0.000 0.717 899 K HN 0.266 nan 8.250 nan 0.000 0.442 900 A N 1.204 124.049 122.820 0.041 0.000 1.898 900 A HA -0.102 4.207 4.320 -0.020 0.000 0.216 900 A C 2.515 180.113 177.584 0.022 0.000 1.181 900 A CA 1.454 53.524 52.037 0.056 0.000 0.620 900 A CB -0.618 18.414 19.000 0.053 0.000 0.819 900 A HN 0.061 nan 8.150 nan 0.000 0.442 901 V N 0.213 120.093 119.914 -0.056 0.000 2.427 901 V HA -0.248 3.860 4.120 -0.020 0.000 0.248 901 V C 2.361 178.396 176.094 -0.098 0.000 1.051 901 V CA 2.175 64.338 62.300 -0.228 0.000 1.048 901 V CB -0.841 30.762 31.823 -0.367 0.000 0.666 901 V HN 0.630 nan 8.190 nan 0.000 0.456 902 E N -0.131 120.074 120.200 0.009 0.000 2.077 902 E HA -0.169 4.169 4.350 -0.020 0.000 0.193 902 E C 2.283 178.968 176.600 0.142 0.000 0.989 902 E CA 1.403 57.862 56.400 0.099 0.000 0.800 902 E CB -0.207 29.631 29.700 0.230 0.000 0.746 902 E HN 0.440 nan 8.360 nan 0.000 0.452 903 V N 1.494 121.500 119.914 0.154 0.000 2.343 903 V HA -0.243 3.865 4.120 -0.020 0.000 0.247 903 V C 2.284 178.492 176.094 0.190 0.000 1.051 903 V CA 1.419 63.827 62.300 0.180 0.000 1.036 903 V CB -0.362 31.569 31.823 0.180 0.000 0.654 903 V HN 0.258 nan 8.190 nan 0.000 0.451 904 L N -0.569 120.764 121.223 0.184 0.000 2.083 904 L HA -0.136 4.193 4.340 -0.020 0.000 0.209 904 L C 2.714 179.754 176.870 0.284 0.000 1.083 904 L CA 1.277 56.279 54.840 0.270 0.000 0.752 904 L CB -0.558 41.698 42.059 0.327 0.000 0.899 904 L HN 0.322 nan 8.230 nan 0.000 0.433 905 E N 0.194 120.518 120.200 0.207 0.000 2.072 905 E HA -0.154 4.184 4.350 -0.020 0.000 0.191 905 E C 2.370 179.037 176.600 0.113 0.000 0.985 905 E CA 1.054 57.549 56.400 0.158 0.000 0.801 905 E CB -0.190 29.568 29.700 0.096 0.000 0.750 905 E HN 0.483 nan 8.360 nan 0.000 0.452 906 L N 0.430 121.718 121.223 0.109 0.000 2.083 906 L HA -0.158 4.170 4.340 -0.020 0.000 0.209 906 L C 2.504 179.439 176.870 0.108 0.000 1.083 906 L CA 0.839 55.728 54.840 0.081 0.000 0.752 906 L CB -0.364 41.751 42.059 0.093 0.000 0.899 906 L HN 0.099 nan 8.230 nan 0.000 0.433 907 L N -0.645 120.685 121.223 0.180 0.000 2.313 907 L HA -0.070 4.258 4.340 -0.020 0.000 0.214 907 L C 1.772 178.800 176.870 0.262 0.000 1.119 907 L CA 1.043 56.021 54.840 0.230 0.000 0.809 907 L CB -0.531 41.745 42.059 0.362 0.000 0.933 907 L HN 0.375 nan 8.230 nan 0.000 0.449 908 T N -3.958 110.721 114.554 0.209 0.000 3.264 908 T HA 0.162 4.500 4.350 -0.020 0.000 0.257 908 T C 0.483 175.203 174.700 0.034 0.000 0.976 908 T CA -0.509 61.658 62.100 0.112 0.000 0.908 908 T CB 0.079 68.944 68.868 -0.006 0.000 1.082 908 T HN 0.072 nan 8.240 nan 0.000 0.567 909 K N -0.194 120.227 120.400 0.036 0.000 3.251 909 K HA -0.140 4.168 4.320 -0.020 0.000 0.282 909 K C -0.285 176.316 176.600 0.001 0.000 1.201 909 K CA 0.833 57.124 56.287 0.008 0.000 0.827 909 K CB -1.781 30.714 32.500 -0.008 0.000 1.286 909 K HN 0.663 nan 8.250 nan 0.000 0.503 910 E N 1.182 121.388 120.200 0.009 0.000 2.376 910 E HA 0.253 4.591 4.350 -0.020 0.000 0.236 910 E C -1.487 175.096 176.600 -0.027 0.000 0.962 910 E CA -2.276 54.121 56.400 -0.005 0.000 0.768 910 E CB 0.909 30.616 29.700 0.012 0.000 1.236 910 E HN -0.040 nan 8.360 nan 0.000 0.431 911 P HA -0.074 nan 4.420 nan 0.000 0.222 911 P C 0.135 177.360 177.300 -0.125 0.000 1.147 911 P CA 0.869 63.925 63.100 -0.073 0.000 0.790 911 P CB 0.388 32.053 31.700 -0.057 0.000 0.780 912 I N 2.290 122.797 120.570 -0.106 0.000 2.697 912 I HA 0.260 4.418 4.170 -0.020 0.000 0.279 912 I C -2.325 173.727 176.117 -0.109 0.000 1.171 912 I CA -2.430 58.790 61.300 -0.133 0.000 1.135 912 I CB 1.374 39.317 38.000 -0.095 0.000 1.445 912 I HN -0.172 nan 8.210 nan 0.000 0.541 913 P HA 0.179 nan 4.420 nan 0.000 0.271 913 P C -0.640 176.623 177.300 -0.062 0.000 1.216 913 P CA -0.267 62.791 63.100 -0.070 0.000 0.771 913 P CB 0.865 32.529 31.700 -0.060 0.000 0.864 914 R N 2.277 122.766 120.500 -0.019 0.000 2.443 914 R HA 0.387 4.716 4.340 -0.020 0.000 0.287 914 R C -0.949 175.356 176.300 0.008 0.000 1.425 914 R CA -0.642 55.451 56.100 -0.011 0.000 1.300 914 R CB 1.292 31.588 30.300 -0.007 0.000 1.129 914 R HN 0.262 nan 8.270 nan 0.000 0.577 915 V N 3.201 123.109 119.914 -0.009 0.000 2.275 915 V HA 0.198 4.306 4.120 -0.020 0.000 0.272 915 V C 0.408 176.453 176.094 -0.083 0.000 1.028 915 V CA -0.345 61.933 62.300 -0.037 0.000 0.810 915 V CB 1.254 33.034 31.823 -0.072 0.000 1.043 915 V HN 0.612 nan 8.190 nan 0.000 0.453 916 E N 2.498 122.654 120.200 -0.074 0.000 2.562 916 E HA 0.235 4.573 4.350 -0.020 0.000 0.214 916 E C 1.176 177.709 176.600 -0.112 0.000 0.979 916 E CA 0.169 56.522 56.400 -0.079 0.000 1.002 916 E CB 1.389 31.068 29.700 -0.036 0.000 1.048 916 E HN 0.703 nan 8.360 nan 0.000 0.488 917 G N 1.340 110.041 108.800 -0.164 0.000 2.516 917 G HA2 0.274 4.223 3.960 -0.020 0.000 0.276 917 G HA3 0.274 4.223 3.960 -0.020 0.000 0.276 917 G C 0.232 174.981 174.900 -0.251 0.000 1.390 917 G CA -0.556 44.444 45.100 -0.166 0.000 1.050 917 G HN -0.026 nan 8.290 nan 0.000 0.519 918 I N 1.047 121.502 120.570 -0.191 0.000 2.471 918 I HA 0.154 4.312 4.170 -0.020 0.000 0.286 918 I C 0.289 176.234 176.117 -0.288 0.000 1.079 918 I CA -0.170 61.028 61.300 -0.170 0.000 1.398 918 I CB 0.913 38.875 38.000 -0.064 0.000 1.403 918 I HN 0.156 nan 8.210 nan 0.000 0.530 919 M N 5.957 125.392 119.600 -0.276 0.000 2.264 919 M HA 0.413 4.881 4.480 -0.020 0.000 0.352 919 M C 0.181 176.417 176.300 -0.106 0.000 1.173 919 M CA -0.137 54.991 55.300 -0.287 0.000 1.075 919 M CB 1.332 33.759 32.600 -0.287 0.000 1.621 919 M HN 0.755 nan 8.290 nan 0.000 0.457 920 S N 1.533 117.227 115.700 -0.010 0.000 2.615 920 S HA 0.427 4.885 4.470 -0.020 0.000 0.268 920 S C 0.090 174.725 174.600 0.059 0.000 1.146 920 S CA -0.879 57.335 58.200 0.024 0.000 0.818 920 S CB 1.026 64.252 63.200 0.042 0.000 1.111 920 S HN 0.581 nan 8.310 nan 0.000 0.465 921 N N 0.998 119.704 118.700 0.011 0.000 2.309 921 N HA -0.039 4.690 4.740 -0.020 0.000 0.182 921 N C 0.788 176.280 175.510 -0.031 0.000 1.018 921 N CA 1.254 54.279 53.050 -0.043 0.000 0.876 921 N CB -0.542 37.859 38.487 -0.144 0.000 0.972 921 N HN 0.599 nan 8.380 nan 0.000 0.434 922 D N -0.106 120.301 120.400 0.011 0.000 2.144 922 D HA -0.115 4.513 4.640 -0.020 0.000 0.199 922 D C 1.655 177.988 176.300 0.055 0.000 0.984 922 D CA 0.438 54.448 54.000 0.016 0.000 0.834 922 D CB -0.308 40.513 40.800 0.034 0.000 0.955 922 D HN 0.208 nan 8.370 nan 0.000 0.465 923 F N 1.035 120.975 119.950 -0.016 0.000 2.134 923 F HA -0.182 4.333 4.527 -0.020 0.000 0.299 923 F C 2.082 177.908 175.800 0.043 0.000 1.097 923 F CA 0.789 58.795 58.000 0.011 0.000 1.264 923 F CB -0.219 38.776 39.000 -0.009 0.000 1.001 923 F HN -0.082 nan 8.300 nan 0.000 0.479 924 L N -0.031 121.296 121.223 0.172 0.000 2.012 924 L HA -0.174 4.155 4.340 -0.020 0.000 0.210 924 L C 2.252 179.138 176.870 0.026 0.000 1.073 924 L CA 1.707 56.613 54.840 0.110 0.000 0.748 924 L CB -1.036 41.061 42.059 0.064 0.000 0.891 924 L HN 0.073 nan 8.230 nan 0.000 0.431 925 V N -0.114 119.780 119.914 -0.033 0.000 2.255 925 V HA -0.338 3.771 4.120 -0.020 0.000 0.247 925 V C 2.360 178.415 176.094 -0.066 0.000 1.051 925 V CA 2.108 64.375 62.300 -0.054 0.000 1.018 925 V CB -0.810 30.973 31.823 -0.068 0.000 0.641 925 V HN 0.576 nan 8.190 nan 0.000 0.445 926 D N -1.265 119.070 120.400 -0.109 0.000 2.104 926 D HA -0.265 4.363 4.640 -0.020 0.000 0.194 926 D C 2.033 178.229 176.300 -0.174 0.000 0.994 926 D CA 1.645 55.556 54.000 -0.149 0.000 0.830 926 D CB -0.241 40.439 40.800 -0.200 0.000 0.959 926 D HN 0.534 nan 8.370 nan 0.000 0.452 927 Y N 0.737 120.825 120.300 -0.355 0.000 2.128 927 Y HA -0.142 4.396 4.550 -0.021 0.000 0.284 927 Y C 1.938 177.810 175.900 -0.046 0.000 1.154 927 Y CA 1.551 59.490 58.100 -0.267 0.000 1.149 927 Y CB -0.384 37.895 38.460 -0.300 0.000 0.976 927 Y HN 0.037 nan 8.280 nan 0.000 0.505 928 L N -0.924 120.259 121.223 -0.067 0.000 2.083 928 L HA -0.219 4.109 4.340 -0.020 0.000 0.209 928 L C 2.827 179.682 176.870 -0.024 0.000 1.083 928 L CA 1.583 56.405 54.840 -0.029 0.000 0.752 928 L CB -0.862 41.193 42.059 -0.006 0.000 0.899 928 L HN 0.241 nan 8.230 nan 0.000 0.433 929 S N -0.519 115.142 115.700 -0.064 0.000 2.368 929 S HA -0.175 4.284 4.470 -0.020 0.000 0.225 929 S C 1.925 176.471 174.600 -0.090 0.000 1.030 929 S CA 1.252 59.420 58.200 -0.053 0.000 0.999 929 S CB -0.066 63.101 63.200 -0.056 0.000 0.844 929 S HN 0.367 nan 8.310 nan 0.000 0.459 930 E N 0.838 120.943 120.200 -0.159 0.000 2.216 930 E HA 0.043 4.381 4.350 -0.020 0.000 0.192 930 E C 1.204 177.649 176.600 -0.259 0.000 0.988 930 E CA 0.808 57.096 56.400 -0.186 0.000 0.834 930 E CB -0.358 29.229 29.700 -0.189 0.000 0.772 930 E HN 0.622 nan 8.360 nan 0.000 0.479 931 N N -1.205 117.270 118.700 -0.376 0.000 2.220 931 N HA 0.116 4.845 4.740 -0.020 0.000 0.195 931 N C -0.544 174.472 175.510 -0.823 0.000 1.123 931 N CA 0.024 52.724 53.050 -0.585 0.000 0.874 931 N CB 0.562 38.545 38.487 -0.841 0.000 0.995 931 N HN -0.077 nan 8.380 nan 0.000 0.498 932 F N -0.289 119.517 119.950 -0.240 0.000 2.603 932 F HA 0.371 4.886 4.527 -0.021 0.000 0.317 932 F C 1.291 177.051 175.800 -0.066 0.000 1.066 932 F CA -1.068 56.842 58.000 -0.149 0.000 0.941 932 F CB 1.640 40.552 39.000 -0.147 0.000 1.291 932 F HN -0.207 nan 8.300 nan 0.000 0.472 933 E N -0.141 120.153 120.200 0.156 0.000 2.072 933 E HA -0.102 4.237 4.350 -0.020 0.000 0.191 933 E C -0.347 176.334 176.600 0.135 0.000 0.985 933 E CA 1.293 57.763 56.400 0.116 0.000 0.801 933 E CB 0.218 29.994 29.700 0.127 0.000 0.750 933 E HN 0.391 nan 8.360 nan 0.000 0.452 934 D N -1.467 119.063 120.400 0.217 0.000 2.654 934 D HA 0.260 4.888 4.640 -0.020 0.000 0.231 934 D C -1.546 174.955 176.300 0.335 0.000 1.239 934 D CA -0.350 53.769 54.000 0.199 0.000 0.790 934 D CB 1.780 42.660 40.800 0.134 0.000 1.480 934 D HN 0.020 nan 8.370 nan 0.000 0.442 935 S N 0.698 116.559 115.700 0.268 0.000 2.588 935 S HA 0.749 5.207 4.470 -0.020 0.000 0.269 935 S C -1.965 172.770 174.600 0.226 0.000 1.157 935 S CA -0.890 57.495 58.200 0.308 0.000 0.824 935 S CB 1.669 64.907 63.200 0.063 0.000 1.126 935 S HN 0.466 nan 8.310 nan 0.000 0.464 936 L N 1.034 122.395 121.223 0.231 0.000 2.439 936 L HA 0.710 5.038 4.340 -0.020 0.000 0.270 936 L C -1.784 175.096 176.870 0.017 0.000 0.972 936 L CA -0.643 54.245 54.840 0.081 0.000 0.836 936 L CB 1.308 43.462 42.059 0.159 0.000 1.255 936 L HN 0.860 nan 8.230 nan 0.000 0.404 937 I N 4.245 124.805 120.570 -0.018 0.000 2.339 937 I HA 0.386 4.545 4.170 -0.020 0.000 0.290 937 I C -0.303 175.921 176.117 0.179 0.000 0.994 937 I CA -0.327 60.992 61.300 0.031 0.000 1.191 937 I CB 1.773 39.735 38.000 -0.063 0.000 1.343 937 I HN 0.563 nan 8.210 nan 0.000 0.458 938 T N 6.613 121.305 114.554 0.230 0.000 2.788 938 T HA 0.528 4.866 4.350 -0.020 0.000 0.296 938 T C -0.770 174.206 174.700 0.460 0.000 1.009 938 T CA -0.406 61.918 62.100 0.373 0.000 0.949 938 T CB 0.312 69.334 68.868 0.258 0.000 0.946 938 T HN 0.526 nan 8.240 nan 0.000 0.453 939 Y N 0.108 120.493 120.300 0.143 0.000 2.728 939 Y HA 0.807 5.345 4.550 -0.020 0.000 0.330 939 Y C -0.403 175.190 175.900 -0.512 0.000 1.234 939 Y CA -1.417 56.671 58.100 -0.020 0.000 1.070 939 Y CB 1.171 39.614 38.460 -0.028 0.000 1.300 939 Y HN 0.386 nan 8.280 nan 0.000 0.467 940 S N 1.450 116.838 115.700 -0.520 0.000 2.429 940 S HA 0.499 4.958 4.470 -0.020 0.000 0.302 940 S C -0.968 173.466 174.600 -0.278 0.000 1.115 940 S CA -0.456 57.382 58.200 -0.603 0.000 1.095 940 S CB 0.652 63.702 63.200 -0.250 0.000 0.987 940 S HN 0.770 nan 8.310 nan 0.000 0.474 941 S N 3.605 119.082 115.700 -0.372 0.000 2.449 941 S HA 0.681 5.140 4.470 -0.020 0.000 0.310 941 S C -0.800 173.761 174.600 -0.064 0.000 1.096 941 S CA -0.473 57.657 58.200 -0.117 0.000 1.095 941 S CB 0.957 64.060 63.200 -0.162 0.000 1.007 941 S HN 0.735 nan 8.310 nan 0.000 0.474 942 S N 2.867 118.569 115.700 0.002 0.000 2.548 942 S HA 0.314 4.772 4.470 -0.020 0.000 0.276 942 S C 0.656 175.264 174.600 0.013 0.000 1.129 942 S CA -0.628 57.571 58.200 -0.002 0.000 0.931 942 S CB 1.316 64.520 63.200 0.007 0.000 1.068 942 S HN 0.871 nan 8.310 nan 0.000 0.480 943 E N 2.866 123.069 120.200 0.004 0.000 2.347 943 E HA -0.051 4.287 4.350 -0.020 0.000 0.196 943 E C 1.372 177.980 176.600 0.012 0.000 1.008 943 E CA 0.625 57.030 56.400 0.010 0.000 0.852 943 E CB -0.098 29.604 29.700 0.003 0.000 0.783 943 E HN 0.419 nan 8.360 nan 0.000 0.505 944 K N 1.714 122.120 120.400 0.010 0.000 2.288 944 K HA -0.001 4.307 4.320 -0.020 0.000 0.201 944 K C 0.131 176.745 176.600 0.023 0.000 1.048 944 K CA 0.843 57.138 56.287 0.014 0.000 0.956 944 K CB 0.326 32.832 32.500 0.011 0.000 0.746 944 K HN -0.020 nan 8.250 nan 0.000 0.461 945 K N 0.718 121.136 120.400 0.029 0.000 2.842 945 K HA 0.199 4.507 4.320 -0.020 0.000 0.176 945 K C -2.272 174.351 176.600 0.039 0.000 1.080 945 K CA -1.441 54.869 56.287 0.038 0.000 0.954 945 K CB 1.576 34.106 32.500 0.051 0.000 1.203 945 K HN -0.051 nan 8.250 nan 0.000 0.611 946 P HA -0.208 nan 4.420 nan 0.000 0.222 946 P C 0.179 177.500 177.300 0.035 0.000 1.142 946 P CA 1.124 64.243 63.100 0.032 0.000 0.788 946 P CB 0.370 32.084 31.700 0.024 0.000 0.767 947 D N -0.018 120.401 120.400 0.031 0.000 2.264 947 D HA -0.088 4.540 4.640 -0.020 0.000 0.208 947 D C 2.060 178.381 176.300 0.036 0.000 0.966 947 D CA 1.383 55.398 54.000 0.025 0.000 0.864 947 D CB -0.180 40.626 40.800 0.011 0.000 0.933 947 D HN 0.323 nan 8.370 nan 0.000 0.499 948 S N -0.452 115.284 115.700 0.060 0.000 2.489 948 S HA -0.045 4.413 4.470 -0.020 0.000 0.228 948 S C 0.938 175.622 174.600 0.140 0.000 0.995 948 S CA -0.006 58.256 58.200 0.104 0.000 0.934 948 S CB -0.079 63.196 63.200 0.125 0.000 0.771 948 S HN 0.157 nan 8.310 nan 0.000 0.522 949 Q N 1.104 120.963 119.800 0.098 0.000 2.295 949 Q HA 0.424 4.752 4.340 -0.020 0.000 0.259 949 Q C -0.736 175.300 176.000 0.059 0.000 0.976 949 Q CA -0.067 55.799 55.803 0.106 0.000 0.923 949 Q CB 0.968 29.748 28.738 0.070 0.000 1.185 949 Q HN 0.495 nan 8.270 nan 0.000 0.410 950 I N 2.192 122.796 120.570 0.055 0.000 2.441 950 I HA 0.025 4.184 4.170 -0.020 0.000 0.287 950 I C 1.274 177.404 176.117 0.022 0.000 1.049 950 I CA 0.159 61.452 61.300 -0.011 0.000 1.381 950 I CB 1.152 39.098 38.000 -0.090 0.000 1.409 950 I HN 0.772 nan 8.210 nan 0.000 0.523 951 T N 3.288 117.849 114.554 0.012 0.000 2.975 951 T HA 0.297 4.636 4.350 -0.020 0.000 0.261 951 T C 0.416 175.124 174.700 0.013 0.000 0.984 951 T CA -0.273 61.838 62.100 0.019 0.000 0.911 951 T CB -0.004 68.876 68.868 0.020 0.000 1.127 951 T HN 0.474 nan 8.240 nan 0.000 0.514 952 I N -0.584 119.988 120.570 0.003 0.000 2.676 952 I HA 0.730 4.889 4.170 -0.020 0.000 0.309 952 I C -0.992 175.124 176.117 -0.001 0.000 0.990 952 I CA -1.823 59.477 61.300 0.000 0.000 1.168 952 I CB 1.451 39.447 38.000 -0.007 0.000 1.343 952 I HN -0.073 nan 8.210 nan 0.000 0.482 953 I N 3.547 124.118 120.570 0.001 0.000 2.498 953 I HA 0.529 4.687 4.170 -0.020 0.000 0.290 953 I C -0.586 175.529 176.117 -0.003 0.000 1.032 953 I CA -0.738 60.565 61.300 0.005 0.000 1.073 953 I CB 1.703 39.711 38.000 0.013 0.000 1.251 953 I HN 0.543 nan 8.210 nan 0.000 0.426 954 R N 4.196 124.694 120.500 -0.003 0.000 2.532 954 R HA 0.258 4.586 4.340 -0.020 0.000 0.297 954 R C -0.263 176.038 176.300 0.001 0.000 0.984 954 R CA -0.731 55.365 56.100 -0.008 0.000 0.884 954 R CB 1.901 32.189 30.300 -0.019 0.000 1.182 954 R HN 0.559 nan 8.270 nan 0.000 0.442 955 D N 1.117 121.517 120.400 0.000 0.000 2.221 955 D HA -0.151 4.477 4.640 -0.020 0.000 0.204 955 D C 0.933 177.236 176.300 0.005 0.000 0.982 955 D CA 1.409 55.412 54.000 0.004 0.000 0.857 955 D CB 0.281 41.081 40.800 -0.000 0.000 0.934 955 D HN 0.506 nan 8.370 nan 0.000 0.475 956 N N 0.216 118.919 118.700 0.004 0.000 2.320 956 N HA 0.022 4.750 4.740 -0.020 0.000 0.237 956 N C -0.730 174.792 175.510 0.021 0.000 1.129 956 N CA -0.108 52.949 53.050 0.013 0.000 0.854 956 N CB 0.656 39.154 38.487 0.019 0.000 1.083 956 N HN -0.131 nan 8.380 nan 0.000 0.504 957 V N 0.340 120.261 119.914 0.012 0.000 2.524 957 V HA 0.330 4.438 4.120 -0.020 0.000 0.297 957 V C -0.413 175.684 176.094 0.005 0.000 1.035 957 V CA -0.727 61.578 62.300 0.008 0.000 0.867 957 V CB 1.519 33.337 31.823 -0.009 0.000 1.004 957 V HN 0.123 nan 8.190 nan 0.000 0.426 958 S N 3.386 119.081 115.700 -0.009 0.000 2.578 958 S HA 0.802 5.260 4.470 -0.020 0.000 0.283 958 S C -0.217 174.315 174.600 -0.114 0.000 1.195 958 S CA -0.599 57.585 58.200 -0.028 0.000 1.050 958 S CB 1.906 65.087 63.200 -0.033 0.000 1.012 958 S HN 0.944 nan 8.310 nan 0.000 0.511 959 V N 0.770 120.644 119.914 -0.066 0.000 2.876 959 V HA 0.859 4.967 4.120 -0.020 0.000 0.312 959 V C -1.388 174.796 176.094 0.149 0.000 1.085 959 V CA -0.933 61.388 62.300 0.034 0.000 0.945 959 V CB 1.617 33.491 31.823 0.084 0.000 1.017 959 V HN 0.755 nan 8.190 nan 0.000 0.428 960 F N 6.431 126.425 119.950 0.074 0.000 2.659 960 F HA 0.765 5.280 4.527 -0.020 0.000 0.342 960 F C -2.850 172.934 175.800 -0.027 0.000 1.168 960 F CA -2.479 55.547 58.000 0.044 0.000 1.003 960 F CB 2.710 41.647 39.000 -0.105 0.000 1.267 960 F HN 0.476 nan 8.300 nan 0.000 0.463 961 P HA 0.104 nan 4.420 nan 0.000 0.274 961 P C -0.062 176.607 177.300 -1.052 0.000 1.470 961 P CA -0.051 62.369 63.100 -1.133 0.000 1.001 961 P CB -0.040 31.172 31.700 -0.813 0.000 1.332 962 Y N 1.888 121.611 120.300 -0.962 0.000 2.373 962 Y HA 0.208 4.747 4.550 -0.019 0.000 0.293 962 Y C 0.103 175.886 175.900 -0.195 0.000 1.129 962 Y CA 0.134 57.806 58.100 -0.714 0.000 1.226 962 Y CB -0.464 37.743 38.460 -0.422 0.000 1.000 962 Y HN -0.032 nan 8.280 nan 0.000 0.549 963 F N 1.607 121.076 119.950 -0.802 0.000 2.469 963 F HA 0.565 5.080 4.527 -0.019 0.000 0.332 963 F C -0.829 174.708 175.800 -0.438 0.000 1.103 963 F CA -2.622 55.094 58.000 -0.474 0.000 0.979 963 F CB 1.864 40.573 39.000 -0.484 0.000 1.137 963 F HN -0.111 nan 8.300 nan 0.000 0.463 964 L N 4.899 126.059 121.223 -0.106 0.000 2.529 964 L HA 0.423 4.752 4.340 -0.020 0.000 0.260 964 L C -1.007 175.803 176.870 -0.100 0.000 0.997 964 L CA -0.364 54.396 54.840 -0.133 0.000 0.885 964 L CB 0.373 42.354 42.059 -0.131 0.000 1.185 964 L HN 0.580 nan 8.230 nan 0.000 0.442 965 D N 3.893 124.241 120.400 -0.087 0.000 3.400 965 D HA -0.263 4.365 4.640 -0.020 0.000 0.226 965 D C 0.579 176.826 176.300 -0.088 0.000 1.152 965 D CA 1.375 55.334 54.000 -0.069 0.000 1.008 965 D CB -0.523 40.248 40.800 -0.048 0.000 0.866 965 D HN 0.980 nan 8.370 nan 0.000 0.402 966 N N -0.108 118.521 118.700 -0.119 0.000 2.725 966 N HA -0.241 4.488 4.740 -0.020 0.000 0.249 966 N C -1.106 174.314 175.510 -0.149 0.000 1.103 966 N CA 1.237 54.205 53.050 -0.137 0.000 0.707 966 N CB -0.803 37.636 38.487 -0.081 0.000 1.043 966 N HN 0.672 nan 8.380 nan 0.000 0.553 967 I N -0.514 119.946 120.570 -0.183 0.000 2.571 967 I HA 0.335 4.494 4.170 -0.020 0.000 0.286 967 I C -2.406 173.620 176.117 -0.153 0.000 1.134 967 I CA -1.852 59.363 61.300 -0.141 0.000 1.052 967 I CB 2.274 40.225 38.000 -0.082 0.000 1.237 967 I HN -0.128 nan 8.210 nan 0.000 0.435 968 P HA 0.087 nan 4.420 nan 0.000 0.272 968 P C 0.496 177.678 177.300 -0.197 0.000 1.223 968 P CA -0.122 62.907 63.100 -0.118 0.000 0.784 968 P CB 0.977 32.654 31.700 -0.038 0.000 0.923 969 E N 1.236 121.384 120.200 -0.087 0.000 2.106 969 E HA -0.199 4.139 4.350 -0.020 0.000 0.192 969 E C -0.035 176.574 176.600 0.015 0.000 0.984 969 E CA 0.954 57.316 56.400 -0.062 0.000 0.806 969 E CB 0.042 29.734 29.700 -0.014 0.000 0.750 969 E HN 0.462 nan 8.360 nan 0.000 0.458 970 H N -0.972 118.063 119.070 -0.058 0.000 3.092 970 H HA 0.514 5.058 4.556 -0.019 0.000 0.308 970 H C -0.472 174.905 175.328 0.081 0.000 1.047 970 H CA 0.226 56.281 56.048 0.011 0.000 1.466 970 H CB 1.049 30.832 29.762 0.035 0.000 1.597 970 H HN 0.218 nan 8.280 nan 0.000 0.512 971 G N 2.494 111.247 108.800 -0.078 0.000 2.500 971 G HA2 0.459 4.407 3.960 -0.020 0.000 0.299 971 G HA3 0.459 4.407 3.960 -0.020 0.000 0.299 971 G C -1.712 173.462 174.900 0.455 0.000 1.242 971 G CA -0.271 44.886 45.100 0.095 0.000 0.859 971 G HN 0.567 nan 8.290 nan 0.000 0.481 972 F N -2.169 118.021 119.950 0.400 0.000 2.773 972 F HA 0.829 5.344 4.527 -0.020 0.000 0.314 972 F C -0.099 175.816 175.800 0.192 0.000 1.160 972 F CA -0.680 57.520 58.000 0.333 0.000 0.920 972 F CB 1.148 40.222 39.000 0.123 0.000 1.323 972 F HN 1.024 nan 8.300 nan 0.000 0.457 973 G N -0.383 108.378 108.800 -0.064 0.000 2.568 973 G HA2 0.698 4.646 3.960 -0.020 0.000 0.313 973 G HA3 0.698 4.646 3.960 -0.020 0.000 0.313 973 G C -1.429 173.425 174.900 -0.076 0.000 1.227 973 G CA -0.525 44.369 45.100 -0.343 0.000 0.979 973 G HN 1.145 nan 8.290 nan 0.000 0.486 974 T N -2.730 111.826 114.554 0.004 0.000 2.896 974 T HA 0.729 5.067 4.350 -0.020 0.000 0.297 974 T C -0.704 173.999 174.700 0.004 0.000 1.108 974 T CA -0.893 61.251 62.100 0.074 0.000 1.004 974 T CB 1.968 70.984 68.868 0.247 0.000 1.159 974 T HN 1.116 nan 8.240 nan 0.000 0.499 975 S N 0.119 115.806 115.700 -0.022 0.000 2.706 975 S HA 0.670 5.128 4.470 -0.020 0.000 0.270 975 S C -1.212 173.363 174.600 -0.043 0.000 1.163 975 S CA -0.362 57.814 58.200 -0.040 0.000 1.042 975 S CB 0.150 63.287 63.200 -0.104 0.000 1.079 975 S HN 1.401 nan 8.310 nan 0.000 0.474 976 A N 3.614 126.422 122.820 -0.021 0.000 2.374 976 A HA 0.815 5.123 4.320 -0.020 0.000 0.305 976 A C -0.392 177.167 177.584 -0.041 0.000 1.053 976 A CA -0.623 51.388 52.037 -0.043 0.000 0.726 976 A CB 1.710 20.695 19.000 -0.024 0.000 1.229 976 A HN 0.612 nan 8.150 nan 0.000 0.431 977 T N 2.159 116.665 114.554 -0.079 0.000 2.792 977 T HA 0.569 4.908 4.350 -0.020 0.000 0.280 977 T C -0.141 174.504 174.700 -0.091 0.000 0.990 977 T CA -0.387 61.668 62.100 -0.075 0.000 0.960 977 T CB 1.111 69.902 68.868 -0.129 0.000 0.939 977 T HN 1.369 nan 8.240 nan 0.000 0.439 978 V N 2.141 122.022 119.914 -0.055 0.000 2.483 978 V HA 0.842 4.951 4.120 -0.020 0.000 0.295 978 V C -1.149 174.915 176.094 -0.050 0.000 1.035 978 V CA -1.036 61.226 62.300 -0.064 0.000 0.896 978 V CB 1.068 32.863 31.823 -0.046 0.000 0.986 978 V HN 0.643 nan 8.190 nan 0.000 0.447 979 L N 5.596 126.781 121.223 -0.063 0.000 2.343 979 L HA 0.801 5.129 4.340 -0.020 0.000 0.278 979 L C -0.456 176.398 176.870 -0.026 0.000 0.996 979 L CA -0.255 54.558 54.840 -0.045 0.000 0.831 979 L CB 1.865 43.883 42.059 -0.068 0.000 1.232 979 L HN 0.636 nan 8.230 nan 0.000 0.413 980 V N 2.500 122.405 119.914 -0.015 0.000 2.686 980 V HA 0.492 4.601 4.120 -0.020 0.000 0.306 980 V C -0.254 175.837 176.094 -0.005 0.000 1.065 980 V CA -0.813 61.479 62.300 -0.012 0.000 0.894 980 V CB 2.312 34.112 31.823 -0.038 0.000 1.004 980 V HN 0.661 nan 8.190 nan 0.000 0.424 981 R N 2.884 123.386 120.500 0.004 0.000 2.196 981 R HA 0.625 4.954 4.340 -0.020 0.000 0.340 981 R C -1.348 174.946 176.300 -0.010 0.000 1.043 981 R CA -0.210 55.892 56.100 0.003 0.000 0.883 981 R CB 1.090 31.398 30.300 0.014 0.000 1.078 981 R HN 0.589 nan 8.270 nan 0.000 0.462 982 V N 5.544 125.451 119.914 -0.012 0.000 2.357 982 V HA 0.136 4.244 4.120 -0.020 0.000 0.284 982 V C -0.273 175.815 176.094 -0.011 0.000 1.018 982 V CA -0.665 61.625 62.300 -0.018 0.000 0.841 982 V CB 1.468 33.278 31.823 -0.021 0.000 0.991 982 V HN 0.943 nan 8.190 nan 0.000 0.437 983 D N 4.550 124.944 120.400 -0.011 0.000 2.689 983 D HA -0.207 4.422 4.640 -0.020 0.000 0.237 983 D C 1.332 177.630 176.300 -0.004 0.000 1.148 983 D CA 1.588 55.584 54.000 -0.007 0.000 0.656 983 D CB -1.079 39.717 40.800 -0.007 0.000 1.050 983 D HN 1.362 nan 8.370 nan 0.000 0.426 984 G N -0.663 108.135 108.800 -0.003 0.000 2.253 984 G HA2 -0.326 3.622 3.960 -0.020 0.000 0.251 984 G HA3 -0.326 3.622 3.960 -0.020 0.000 0.251 984 G C 0.153 175.054 174.900 0.001 0.000 0.998 984 G CA 0.250 45.350 45.100 -0.000 0.000 0.621 984 G HN 0.451 nan 8.290 nan 0.000 0.524 985 N N 0.563 119.263 118.700 0.000 0.000 2.419 985 N HA 0.483 5.211 4.740 -0.020 0.000 0.277 985 N C -0.085 175.426 175.510 0.003 0.000 1.006 985 N CA -0.259 52.792 53.050 0.002 0.000 0.923 985 N CB 2.244 40.733 38.487 0.002 0.000 1.140 985 N HN 0.095 nan 8.380 nan 0.000 0.488 986 V N 2.563 122.479 119.914 0.004 0.000 2.427 986 V HA 0.140 4.249 4.120 -0.020 0.000 0.268 986 V C 0.463 176.564 176.094 0.011 0.000 1.046 986 V CA -0.475 61.828 62.300 0.005 0.000 0.970 986 V CB 0.854 32.677 31.823 0.001 0.000 1.001 986 V HN 0.296 nan 8.190 nan 0.000 0.476 987 V N 6.139 126.059 119.914 0.010 0.000 2.472 987 V HA 0.485 4.593 4.120 -0.020 0.000 0.290 987 V C -0.064 176.046 176.094 0.028 0.000 1.037 987 V CA -0.483 61.829 62.300 0.020 0.000 0.908 987 V CB 1.970 33.799 31.823 0.009 0.000 0.985 987 V HN 0.590 nan 8.190 nan 0.000 0.454 988 V N 5.898 125.849 119.914 0.062 0.000 2.483 988 V HA 0.588 4.696 4.120 -0.020 0.000 0.297 988 V C -0.173 176.010 176.094 0.149 0.000 1.027 988 V CA -0.693 61.656 62.300 0.082 0.000 0.855 988 V CB 1.708 33.587 31.823 0.093 0.000 0.995 988 V HN 0.852 nan 8.190 nan 0.000 0.424 989 R N 2.257 122.825 120.500 0.114 0.000 2.628 989 R HA 0.727 5.055 4.340 -0.020 0.000 0.288 989 R C -0.846 175.538 176.300 0.139 0.000 0.980 989 R CA -0.441 55.742 56.100 0.138 0.000 0.891 989 R CB 2.368 32.706 30.300 0.063 0.000 1.188 989 R HN 0.660 nan 8.270 nan 0.000 0.450 990 S N 2.114 117.941 115.700 0.211 0.000 2.503 990 S HA 0.670 5.128 4.470 -0.020 0.000 0.301 990 S C -1.569 173.101 174.600 0.117 0.000 1.087 990 S CA -0.673 57.629 58.200 0.169 0.000 1.042 990 S CB 1.091 64.475 63.200 0.307 0.000 1.043 990 S HN 0.399 nan 8.310 nan 0.000 0.489 991 L N 3.606 124.866 121.223 0.061 0.000 2.439 991 L HA 0.688 5.016 4.340 -0.020 0.000 0.270 991 L C -1.025 175.846 176.870 0.003 0.000 0.972 991 L CA 0.153 55.009 54.840 0.028 0.000 0.836 991 L CB 2.007 44.082 42.059 0.026 0.000 1.255 991 L HN 0.596 nan 8.230 nan 0.000 0.404 992 S N 3.596 119.251 115.700 -0.076 0.000 2.482 992 S HA 0.752 5.211 4.470 -0.020 0.000 0.303 992 S C -1.002 173.513 174.600 -0.142 0.000 1.091 992 S CA -0.684 57.468 58.200 -0.081 0.000 1.057 992 S CB 1.694 64.833 63.200 -0.103 0.000 1.031 992 S HN 0.666 nan 8.310 nan 0.000 0.485 993 E N 0.652 120.924 120.200 0.120 0.000 2.416 993 E HA 0.575 4.913 4.350 -0.020 0.000 0.273 993 E C -1.240 175.494 176.600 0.223 0.000 0.935 993 E CA -0.730 55.742 56.400 0.120 0.000 0.784 993 E CB 2.181 31.878 29.700 -0.005 0.000 1.301 993 E HN 0.430 nan 8.360 nan 0.000 0.454 994 S N 1.051 116.790 115.700 0.065 0.000 2.502 994 S HA 0.594 5.052 4.470 -0.020 0.000 0.304 994 S C -1.759 172.674 174.600 -0.279 0.000 1.097 994 S CA -0.411 57.808 58.200 0.032 0.000 1.045 994 S CB 0.356 63.633 63.200 0.128 0.000 1.019 994 S HN 0.413 nan 8.310 nan 0.000 0.481 995 Y N 1.433 121.535 120.300 -0.330 0.000 2.570 995 Y HA 0.578 5.116 4.550 -0.020 0.000 0.345 995 Y C 0.480 176.195 175.900 -0.309 0.000 1.014 995 Y CA -0.723 57.113 58.100 -0.440 0.000 1.063 995 Y CB 2.156 40.051 38.460 -0.942 0.000 1.272 995 Y HN 0.708 nan 8.280 nan 0.000 0.477 996 S N 1.996 117.707 115.700 0.019 0.000 2.537 996 S HA 0.858 5.316 4.470 -0.020 0.000 0.301 996 S C -1.252 173.404 174.600 0.093 0.000 1.092 996 S CA -0.752 57.474 58.200 0.044 0.000 1.048 996 S CB 1.129 64.358 63.200 0.048 0.000 1.053 996 S HN 0.602 nan 8.310 nan 0.000 0.501 997 L N 2.465 123.740 121.223 0.087 0.000 2.362 997 L HA 0.507 4.835 4.340 -0.020 0.000 0.271 997 L C -0.211 176.821 176.870 0.271 0.000 1.002 997 L CA -1.049 53.873 54.840 0.136 0.000 0.818 997 L CB 1.901 43.932 42.059 -0.046 0.000 1.298 997 L HN 0.885 nan 8.230 nan 0.000 0.420 998 N N 1.348 120.187 118.700 0.231 0.000 2.347 998 N HA 0.257 4.985 4.740 -0.020 0.000 0.253 998 N C 0.817 176.462 175.510 0.225 0.000 1.274 998 N CA -0.030 53.137 53.050 0.196 0.000 0.941 998 N CB 0.479 39.039 38.487 0.122 0.000 1.200 998 N HN 0.637 nan 8.380 nan 0.000 0.514 999 A N -0.150 122.730 122.820 0.099 0.000 1.927 999 A HA -0.265 4.043 4.320 -0.020 0.000 0.220 999 A C 1.232 178.838 177.584 0.037 0.000 1.185 999 A CA 2.229 54.271 52.037 0.008 0.000 0.639 999 A CB -1.061 17.933 19.000 -0.009 0.000 0.820 999 A HN 0.897 nan 8.150 nan 0.000 0.451 1000 D N -1.836 118.607 120.400 0.071 0.000 2.340 1000 D HA 0.399 5.027 4.640 -0.020 0.000 0.217 1000 D C 0.674 177.037 176.300 0.105 0.000 1.081 1000 D CA 0.566 54.608 54.000 0.070 0.000 0.842 1000 D CB -0.599 40.230 40.800 0.047 0.000 0.934 1000 D HN 1.027 nan 8.370 nan 0.000 0.511 1001 A N 0.495 123.415 122.820 0.167 0.000 2.704 1001 A HA -0.215 4.093 4.320 -0.020 0.000 0.299 1001 A C 1.566 179.210 177.584 0.101 0.000 1.507 1001 A CA 1.200 53.337 52.037 0.167 0.000 0.776 1001 A CB -2.375 16.730 19.000 0.174 0.000 1.027 1001 A HN 0.643 nan 8.150 nan 0.000 0.475 1002 S N -1.953 113.801 115.700 0.091 0.000 2.502 1002 S HA 0.341 4.800 4.470 -0.020 0.000 0.215 1002 S C 0.376 175.019 174.600 0.072 0.000 1.009 1002 S CA 0.530 58.769 58.200 0.066 0.000 0.908 1002 S CB 0.264 63.495 63.200 0.053 0.000 0.801 1002 S HN 0.741 nan 8.310 nan 0.000 0.505 1003 E N 1.081 121.336 120.200 0.093 0.000 2.343 1003 E HA 0.688 5.026 4.350 -0.020 0.000 0.270 1003 E C -0.946 175.733 176.600 0.131 0.000 0.895 1003 E CA -1.011 55.448 56.400 0.098 0.000 0.767 1003 E CB 2.429 32.179 29.700 0.084 0.000 1.248 1003 E HN 0.465 nan 8.360 nan 0.000 0.440 1004 I N -2.398 118.258 120.570 0.143 0.000 2.892 1004 I HA 0.727 4.885 4.170 -0.020 0.000 0.306 1004 I C -0.892 175.351 176.117 0.209 0.000 1.078 1004 I CA -0.755 60.661 61.300 0.195 0.000 1.032 1004 I CB 2.394 40.514 38.000 0.201 0.000 1.229 1004 I HN 0.251 nan 8.210 nan 0.000 0.435 1005 S N 3.301 119.142 115.700 0.235 0.000 2.672 1005 S HA 0.356 4.815 4.470 -0.020 0.000 0.291 1005 S C -0.660 173.981 174.600 0.068 0.000 1.145 1005 S CA -0.551 57.739 58.200 0.149 0.000 1.013 1005 S CB 1.878 65.123 63.200 0.075 0.000 1.017 1005 S HN 0.609 nan 8.310 nan 0.000 0.487 1006 V N 5.575 125.439 119.914 -0.083 0.000 2.572 1006 V HA 0.297 4.405 4.120 -0.020 0.000 0.291 1006 V C 0.225 176.169 176.094 -0.249 0.000 1.039 1006 V CA 0.308 62.316 62.300 -0.486 0.000 1.055 1006 V CB 0.353 31.888 31.823 -0.481 0.000 0.969 1006 V HN 0.932 nan 8.190 nan 0.000 0.482 1007 L N 5.291 126.366 121.223 -0.246 0.000 2.547 1007 L HA 0.435 4.763 4.340 -0.020 0.000 0.218 1007 L C 0.627 177.469 176.870 -0.047 0.000 1.048 1007 L CA 0.206 54.985 54.840 -0.102 0.000 0.859 1007 L CB -0.025 41.998 42.059 -0.060 0.000 1.128 1007 L HN 0.496 nan 8.230 nan 0.000 0.483 1008 K N -0.022 120.371 120.400 -0.012 0.000 2.502 1008 K HA 0.712 5.020 4.320 -0.020 0.000 0.257 1008 K C -1.521 175.184 176.600 0.176 0.000 0.938 1008 K CA -0.572 55.801 56.287 0.143 0.000 0.819 1008 K CB 3.533 36.199 32.500 0.277 0.000 1.333 1008 K HN -0.309 nan 8.250 nan 0.000 0.434 1009 V N 1.865 121.828 119.914 0.082 0.000 2.888 1009 V HA 0.521 4.630 4.120 -0.020 0.000 0.309 1009 V C -1.585 174.313 176.094 -0.326 0.000 1.114 1009 V CA -0.915 61.293 62.300 -0.154 0.000 0.940 1009 V CB 1.939 33.681 31.823 -0.134 0.000 1.021 1009 V HN 0.754 nan 8.190 nan 0.000 0.426 1010 F N 2.445 121.964 119.950 -0.718 0.000 2.536 1010 F HA 0.680 5.195 4.527 -0.020 0.000 0.322 1010 F C -0.060 175.536 175.800 -0.339 0.000 1.144 1010 F CA -0.116 57.537 58.000 -0.579 0.000 0.924 1010 F CB 1.974 40.428 39.000 -0.911 0.000 1.181 1010 F HN 0.487 nan 8.300 nan 0.000 0.438 1011 S N 6.279 121.859 115.700 -0.199 0.000 2.454 1011 S HA 0.601 5.059 4.470 -0.020 0.000 0.306 1011 S C -1.166 173.433 174.600 -0.001 0.000 1.100 1011 S CA -0.530 57.636 58.200 -0.056 0.000 1.087 1011 S CB 0.980 64.110 63.200 -0.117 0.000 1.019 1011 S HN 0.763 nan 8.310 nan 0.000 0.480 1012 K N 3.351 123.810 120.400 0.100 0.000 2.501 1012 K HA 0.402 4.711 4.320 -0.020 0.000 0.252 1012 K C -1.448 175.140 176.600 -0.020 0.000 0.934 1012 K CA -0.734 55.573 56.287 0.033 0.000 0.797 1012 K CB 1.422 33.970 32.500 0.079 0.000 1.270 1012 K HN 0.584 nan 8.250 nan 0.000 0.431 1013 K N 3.891 124.223 120.400 -0.114 0.000 2.159 1013 K HA 0.353 4.661 4.320 -0.020 0.000 0.266 1013 K C -1.219 175.278 176.600 -0.172 0.000 0.975 1013 K CA -0.489 55.772 56.287 -0.044 0.000 0.865 1013 K CB 0.596 33.076 32.500 -0.032 0.000 1.087 1013 K HN 0.347 nan 8.250 nan 0.000 0.446 1014 F N 0.000 119.965 119.950 0.026 0.000 2.286 1014 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 1014 F CA 0.000 58.020 58.000 0.034 0.000 1.383 1014 F CB 0.000 39.023 39.000 0.038 0.000 1.145 1014 F HN 0.000 nan 8.300 nan 0.000 0.574