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 2wfh_1_B DATA FIRST_RESID 727 DATA SEQUENCE cPTEcTcLDT VVRcSNKGLK VLPKGIPRDV TELYLDGNQF TLVPKELSNY DATA SEQUENCE KHLTLIDLSN NRISTLSNQS FSNMTQLLTL ILSYNRLRCI PPRTFDGLKS DATA SEQUENCE LRLLSLHGND ISVVPEGAFN DLSALSHLAI GANPLYcDcN MQWLSDWVKS DATA SEQUENCE EYKEPGIARc AGPGEMADKL LLTTPSKKFT c 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 727 c HA 0.000 nan 4.570 nan 0.000 0.325 727 c C 0.000 174.107 174.090 0.029 0.000 1.270 727 c CA 0.000 56.345 56.329 0.027 0.000 1.963 727 c CB 0.000 42.524 42.510 0.023 0.000 2.134 728 P HA 0.179 nan 4.420 nan 0.000 0.266 728 P C 0.943 178.261 177.300 0.030 0.000 1.193 728 P CA 0.288 63.408 63.100 0.034 0.000 0.770 728 P CB 0.674 32.398 31.700 0.039 0.000 0.836 729 T N 0.556 115.126 114.554 0.027 0.000 2.737 729 T HA -0.188 4.160 4.350 -0.004 0.000 0.269 729 T C 1.030 175.744 174.700 0.023 0.000 1.040 729 T CA 1.609 63.723 62.100 0.022 0.000 1.142 729 T CB -0.447 68.432 68.868 0.020 0.000 0.861 729 T HN 0.518 nan 8.240 nan 0.000 0.456 730 E N -0.152 120.065 120.200 0.028 0.000 2.482 730 E HA 0.131 4.478 4.350 -0.004 0.000 0.196 730 E C 0.365 176.987 176.600 0.037 0.000 1.047 730 E CA 0.064 56.483 56.400 0.031 0.000 0.869 730 E CB -0.207 29.515 29.700 0.037 0.000 0.836 730 E HN 0.515 nan 8.360 nan 0.000 0.520 731 c N -0.492 118.130 118.600 0.035 0.000 2.913 731 c HA 0.709 5.277 4.570 -0.004 0.000 0.322 731 c C 0.104 174.212 174.090 0.030 0.000 1.292 731 c CA -1.025 55.327 56.329 0.039 0.000 1.649 731 c CB 1.635 44.170 42.510 0.041 0.000 2.139 731 c HN 0.325 nan 8.230 nan 0.000 0.475 732 T N -1.597 112.976 114.554 0.031 0.000 2.885 732 T HA 0.698 5.046 4.350 -0.004 0.000 0.285 732 T C -0.924 173.794 174.700 0.030 0.000 1.019 732 T CA -0.456 61.659 62.100 0.024 0.000 1.010 732 T CB 0.867 69.745 68.868 0.015 0.000 1.022 732 T HN 0.773 nan 8.240 nan 0.000 0.466 733 c N 3.643 122.257 118.600 0.024 0.000 2.381 733 c HA 0.812 5.380 4.570 -0.004 0.000 0.328 733 c C -0.863 173.239 174.090 0.021 0.000 1.190 733 c CA -0.806 55.539 56.329 0.025 0.000 1.369 733 c CB -0.123 42.400 42.510 0.022 0.000 2.029 733 c HN 0.973 nan 8.230 nan 0.000 0.448 734 L N 3.666 124.903 121.223 0.024 0.000 2.528 734 L HA 0.581 4.919 4.340 -0.004 0.000 0.267 734 L C -0.354 176.529 176.870 0.020 0.000 0.961 734 L CA 0.577 55.427 54.840 0.017 0.000 0.866 734 L CB 1.157 43.223 42.059 0.012 0.000 1.248 734 L HN 0.764 nan 8.230 nan 0.000 0.404 735 D N 3.694 124.103 120.400 0.014 0.000 2.775 735 D HA -0.203 4.434 4.640 -0.004 0.000 0.235 735 D C 0.860 177.169 176.300 0.016 0.000 1.120 735 D CA 2.373 56.380 54.000 0.012 0.000 0.708 735 D CB -0.738 40.069 40.800 0.012 0.000 1.084 735 D HN 1.488 nan 8.370 nan 0.000 0.434 736 T N -5.506 109.056 114.554 0.014 0.000 6.885 736 T HA -0.296 4.052 4.350 -0.004 0.000 0.286 736 T C 0.209 174.926 174.700 0.028 0.000 2.119 736 T CA 1.073 63.182 62.100 0.014 0.000 3.358 736 T CB -2.033 66.837 68.868 0.002 0.000 1.764 736 T HN 0.588 nan 8.240 nan 0.000 1.202 737 V N 1.354 121.297 119.914 0.049 0.000 2.394 737 V HA 0.699 4.817 4.120 -0.004 0.000 0.282 737 V C 0.408 176.557 176.094 0.092 0.000 1.031 737 V CA -0.717 61.640 62.300 0.095 0.000 0.881 737 V CB 1.797 33.701 31.823 0.134 0.000 0.982 737 V HN 0.415 nan 8.190 nan 0.000 0.451 738 V N 6.486 126.460 119.914 0.100 0.000 2.409 738 V HA 0.528 4.645 4.120 -0.004 0.000 0.291 738 V C -0.046 176.140 176.094 0.153 0.000 1.020 738 V CA -0.744 61.600 62.300 0.074 0.000 0.848 738 V CB 1.738 33.558 31.823 -0.004 0.000 0.990 738 V HN 0.809 nan 8.190 nan 0.000 0.430 739 R N 3.462 124.040 120.500 0.131 0.000 2.310 739 R HA 0.541 4.879 4.340 -0.004 0.000 0.324 739 R C -0.863 175.496 176.300 0.098 0.000 0.955 739 R CA -0.458 55.731 56.100 0.147 0.000 0.830 739 R CB 1.377 31.716 30.300 0.065 0.000 1.154 739 R HN 0.756 nan 8.270 nan 0.000 0.458 740 c N 1.586 120.257 118.600 0.118 0.000 2.814 740 c HA 0.292 4.860 4.570 -0.004 0.000 0.242 740 c C 0.258 174.419 174.090 0.117 0.000 1.704 740 c CA -0.896 55.495 56.329 0.102 0.000 1.608 740 c CB -0.655 41.920 42.510 0.109 0.000 2.939 740 c HN 0.684 nan 8.230 nan 0.000 0.512 741 S N 2.390 118.151 115.700 0.101 0.000 2.565 741 S HA 0.287 4.755 4.470 -0.004 0.000 0.274 741 S C 0.549 175.190 174.600 0.067 0.000 1.309 741 S CA -0.118 58.140 58.200 0.097 0.000 1.043 741 S CB 0.290 63.532 63.200 0.070 0.000 0.939 741 S HN 0.718 nan 8.310 nan 0.000 0.504 742 N N 1.359 120.101 118.700 0.070 0.000 2.740 742 N HA -0.123 4.615 4.740 -0.004 0.000 0.248 742 N C -0.366 175.162 175.510 0.031 0.000 1.062 742 N CA 0.442 53.519 53.050 0.044 0.000 0.704 742 N CB -0.455 38.049 38.487 0.028 0.000 0.968 742 N HN 0.522 nan 8.380 nan 0.000 0.547 743 K N -0.430 119.991 120.400 0.035 0.000 2.438 743 K HA 0.207 4.525 4.320 -0.004 0.000 0.205 743 K C 1.195 177.792 176.600 -0.005 0.000 1.033 743 K CA 0.526 56.824 56.287 0.019 0.000 1.089 743 K CB 0.300 32.819 32.500 0.031 0.000 0.857 743 K HN 0.429 nan 8.250 nan 0.000 0.522 744 G N 2.211 111.002 108.800 -0.015 0.000 2.273 744 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.280 744 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.280 744 G C -0.113 174.728 174.900 -0.099 0.000 1.047 744 G CA 0.088 45.161 45.100 -0.045 0.000 0.869 744 G HN 0.221 nan 8.290 nan 0.000 0.502 745 L N -0.832 120.302 121.223 -0.149 0.000 2.334 745 L HA 0.552 4.890 4.340 -0.004 0.000 0.277 745 L C 1.410 177.899 176.870 -0.635 0.000 1.075 745 L CA -0.208 54.455 54.840 -0.295 0.000 0.804 745 L CB 1.416 43.350 42.059 -0.207 0.000 1.174 745 L HN 0.422 nan 8.230 nan 0.000 0.438 746 K N 0.909 120.948 120.400 -0.602 0.000 2.477 746 K HA 0.336 4.653 4.320 -0.004 0.000 0.208 746 K C -0.562 175.713 176.600 -0.542 0.000 1.117 746 K CA -0.220 55.634 56.287 -0.722 0.000 1.039 746 K CB 0.856 33.174 32.500 -0.304 0.000 0.937 746 K HN 0.303 nan 8.250 nan 0.000 0.570 747 V N 2.159 121.866 119.914 -0.345 0.000 2.656 747 V HA 0.251 4.369 4.120 -0.004 0.000 0.307 747 V C -0.645 175.585 176.094 0.226 0.000 1.051 747 V CA -1.175 61.147 62.300 0.037 0.000 0.893 747 V CB 1.986 33.823 31.823 0.023 0.000 0.999 747 V HN 0.175 nan 8.190 nan 0.000 0.426 748 L N 7.249 128.715 121.223 0.405 0.000 2.559 748 L HA 0.284 4.622 4.340 -0.004 0.000 0.274 748 L C -2.092 174.886 176.870 0.180 0.000 1.205 748 L CA -0.405 54.624 54.840 0.316 0.000 0.907 748 L CB 0.104 42.284 42.059 0.203 0.000 1.153 748 L HN 0.468 nan 8.230 nan 0.000 0.490 749 P HA 0.027 nan 4.420 nan 0.000 0.264 749 P C -0.993 176.363 177.300 0.092 0.000 1.183 749 P CA 0.145 63.303 63.100 0.097 0.000 0.763 749 P CB 0.302 32.050 31.700 0.081 0.000 0.807 750 K N 1.648 122.095 120.400 0.078 0.000 2.237 750 K HA 0.386 4.704 4.320 -0.004 0.000 0.270 750 K C 1.030 177.677 176.600 0.078 0.000 1.015 750 K CA 0.245 56.581 56.287 0.081 0.000 0.949 750 K CB 0.250 32.787 32.500 0.062 0.000 0.976 750 K HN 0.786 nan 8.250 nan 0.000 0.472 751 G N 2.212 111.069 108.800 0.095 0.000 2.182 751 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.248 751 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.248 751 G C 0.072 175.026 174.900 0.090 0.000 1.042 751 G CA -0.361 44.792 45.100 0.089 0.000 0.775 751 G HN 0.540 nan 8.290 nan 0.000 0.501 752 I N 1.753 122.388 120.570 0.108 0.000 2.648 752 I HA 0.151 4.319 4.170 -0.004 0.000 0.284 752 I C -1.123 175.064 176.117 0.117 0.000 1.153 752 I CA -1.613 59.715 61.300 0.047 0.000 1.426 752 I CB 0.499 38.418 38.000 -0.134 0.000 1.381 752 I HN -0.025 nan 8.210 nan 0.000 0.571 753 P HA -0.025 nan 4.420 nan 0.000 0.261 753 P C 0.221 177.631 177.300 0.182 0.000 1.173 753 P CA -0.134 63.025 63.100 0.098 0.000 0.760 753 P CB 0.355 32.086 31.700 0.052 0.000 0.783 754 R N 2.598 123.220 120.500 0.202 0.000 2.152 754 R HA -0.111 4.227 4.340 -0.004 0.000 0.232 754 R C 0.951 177.428 176.300 0.295 0.000 1.117 754 R CA 1.397 57.653 56.100 0.261 0.000 0.981 754 R CB -0.817 29.580 30.300 0.162 0.000 0.870 754 R HN 0.623 nan 8.270 nan 0.000 0.451 755 D N -0.095 120.411 120.400 0.176 0.000 2.342 755 D HA -0.018 4.620 4.640 -0.004 0.000 0.221 755 D C 0.571 176.922 176.300 0.084 0.000 1.101 755 D CA -0.320 53.735 54.000 0.092 0.000 0.837 755 D CB -0.348 40.422 40.800 -0.049 0.000 0.938 755 D HN -0.165 nan 8.370 nan 0.000 0.508 756 V N 2.051 122.028 119.914 0.106 0.000 2.644 756 V HA 0.022 4.140 4.120 -0.004 0.000 0.305 756 V C 1.478 177.605 176.094 0.056 0.000 1.053 756 V CA 1.549 63.868 62.300 0.032 0.000 1.186 756 V CB 0.885 32.664 31.823 -0.073 0.000 0.895 756 V HN 0.479 nan 8.190 nan 0.000 0.490 757 T N 2.457 117.025 114.554 0.024 0.000 2.978 757 T HA 0.343 4.691 4.350 -0.004 0.000 0.248 757 T C 0.374 175.057 174.700 -0.029 0.000 1.018 757 T CA 0.034 62.150 62.100 0.026 0.000 1.026 757 T CB 0.120 69.005 68.868 0.029 0.000 1.032 757 T HN 0.701 nan 8.240 nan 0.000 0.485 758 E N 0.802 120.967 120.200 -0.059 0.000 2.241 758 E HA 0.583 4.931 4.350 -0.004 0.000 0.263 758 E C -2.058 174.380 176.600 -0.270 0.000 0.882 758 E CA -0.816 55.475 56.400 -0.181 0.000 0.769 758 E CB 2.442 32.106 29.700 -0.059 0.000 1.185 758 E HN 0.123 nan 8.360 nan 0.000 0.415 759 L N 3.893 124.861 121.223 -0.425 0.000 2.343 759 L HA 0.402 4.740 4.340 -0.004 0.000 0.278 759 L C -1.881 174.724 176.870 -0.441 0.000 0.996 759 L CA -0.606 54.042 54.840 -0.320 0.000 0.831 759 L CB 0.524 42.441 42.059 -0.238 0.000 1.232 759 L HN 0.433 nan 8.230 nan 0.000 0.413 760 Y N 6.119 126.407 120.300 -0.020 0.000 2.417 760 Y HA 0.452 5.001 4.550 -0.002 0.000 0.336 760 Y C 0.366 176.278 175.900 0.020 0.000 0.961 760 Y CA -0.457 57.644 58.100 0.002 0.000 1.215 760 Y CB 1.181 39.646 38.460 0.008 0.000 1.120 760 Y HN 0.477 nan 8.280 nan 0.000 0.499 761 L N 3.681 124.974 121.223 0.117 0.000 3.110 761 L HA 0.181 4.519 4.340 -0.004 0.000 0.266 761 L C -0.098 176.880 176.870 0.180 0.000 1.257 761 L CA -0.409 54.511 54.840 0.133 0.000 1.038 761 L CB -0.062 41.990 42.059 -0.011 0.000 1.395 761 L HN 0.618 nan 8.230 nan 0.000 0.566 762 D N 0.240 120.748 120.400 0.179 0.000 2.399 762 D HA 0.114 4.752 4.640 -0.004 0.000 0.241 762 D C 1.004 177.395 176.300 0.151 0.000 1.133 762 D CA 0.482 54.582 54.000 0.167 0.000 0.890 762 D CB 1.581 42.477 40.800 0.159 0.000 1.201 762 D HN 0.191 nan 8.370 nan 0.000 0.432 763 G N 1.576 110.460 108.800 0.140 0.000 2.198 763 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.257 763 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.257 763 G C -0.001 174.958 174.900 0.098 0.000 1.042 763 G CA -0.026 45.135 45.100 0.101 0.000 0.791 763 G HN 0.676 nan 8.290 nan 0.000 0.502 764 N N -1.042 117.743 118.700 0.142 0.000 3.061 764 N HA 0.572 5.310 4.740 -0.004 0.000 0.346 764 N C 0.457 176.004 175.510 0.061 0.000 1.392 764 N CA -0.478 52.629 53.050 0.096 0.000 0.762 764 N CB 0.591 39.179 38.487 0.168 0.000 1.367 764 N HN 0.113 nan 8.380 nan 0.000 0.607 765 Q N -0.044 119.715 119.800 -0.069 0.000 2.182 765 Q HA 0.383 4.720 4.340 -0.004 0.000 0.305 765 Q C -1.155 174.800 176.000 -0.076 0.000 0.880 765 Q CA -0.295 55.477 55.803 -0.051 0.000 1.131 765 Q CB -0.113 28.581 28.738 -0.073 0.000 1.237 765 Q HN 0.347 nan 8.270 nan 0.000 0.447 766 F N 0.407 120.382 119.950 0.041 0.000 2.529 766 F HA 0.055 4.580 4.527 -0.004 0.000 0.365 766 F C 1.783 177.607 175.800 0.039 0.000 1.102 766 F CA 0.711 58.734 58.000 0.039 0.000 1.271 766 F CB 0.952 39.979 39.000 0.045 0.000 1.120 766 F HN 0.148 nan 8.300 nan 0.000 0.579 767 T N 0.343 115.018 114.554 0.201 0.000 3.022 767 T HA 0.404 4.752 4.350 -0.004 0.000 0.250 767 T C 0.193 174.962 174.700 0.116 0.000 1.060 767 T CA 0.116 62.292 62.100 0.128 0.000 1.013 767 T CB -0.119 68.793 68.868 0.074 0.000 0.982 767 T HN 0.355 nan 8.240 nan 0.000 0.508 768 L N 0.924 122.235 121.223 0.146 0.000 2.376 768 L HA 0.615 4.953 4.340 -0.004 0.000 0.258 768 L C -0.817 176.084 176.870 0.052 0.000 1.013 768 L CA -1.672 53.215 54.840 0.078 0.000 0.822 768 L CB 2.709 44.799 42.059 0.051 0.000 1.388 768 L HN -0.196 nan 8.230 nan 0.000 0.413 769 V N 2.193 122.080 119.914 -0.045 0.000 2.470 769 V HA 0.141 4.259 4.120 -0.004 0.000 0.276 769 V C -1.942 174.077 176.094 -0.126 0.000 1.040 769 V CA -1.142 61.076 62.300 -0.136 0.000 1.008 769 V CB 0.450 32.111 31.823 -0.270 0.000 0.990 769 V HN 0.571 nan 8.190 nan 0.000 0.477 770 P HA 0.061 nan 4.420 nan 0.000 0.265 770 P C 0.761 178.026 177.300 -0.059 0.000 1.193 770 P CA -0.206 62.869 63.100 -0.041 0.000 0.765 770 P CB 0.396 32.081 31.700 -0.024 0.000 0.823 771 K N 2.076 122.454 120.400 -0.037 0.000 2.283 771 K HA -0.160 4.158 4.320 -0.004 0.000 0.202 771 K C 0.751 177.332 176.600 -0.030 0.000 1.048 771 K CA 1.460 57.715 56.287 -0.054 0.000 0.948 771 K CB -0.158 32.317 32.500 -0.042 0.000 0.742 771 K HN 0.238 nan 8.250 nan 0.000 0.458 772 E N 1.360 121.568 120.200 0.013 0.000 2.285 772 E HA 0.015 4.362 4.350 -0.004 0.000 0.194 772 E C 1.764 178.430 176.600 0.110 0.000 0.997 772 E CA 0.507 56.929 56.400 0.037 0.000 0.845 772 E CB -0.134 29.628 29.700 0.103 0.000 0.782 772 E HN 0.256 nan 8.360 nan 0.000 0.491 773 L N 0.345 121.651 121.223 0.138 0.000 2.127 773 L HA -0.206 4.132 4.340 -0.004 0.000 0.211 773 L C 2.038 179.027 176.870 0.199 0.000 1.089 773 L CA 0.977 55.958 54.840 0.235 0.000 0.757 773 L CB -0.490 41.635 42.059 0.110 0.000 0.899 773 L HN 0.100 nan 8.230 nan 0.000 0.434 774 S N 0.114 115.855 115.700 0.068 0.000 2.440 774 S HA -0.119 4.349 4.470 -0.004 0.000 0.238 774 S C 1.470 176.048 174.600 -0.037 0.000 1.010 774 S CA 1.001 59.215 58.200 0.022 0.000 0.972 774 S CB -0.289 62.899 63.200 -0.019 0.000 0.774 774 S HN 0.492 nan 8.310 nan 0.000 0.501 775 N N 0.241 118.861 118.700 -0.134 0.000 2.398 775 N HA 0.064 4.802 4.740 -0.004 0.000 0.188 775 N C -0.848 174.387 175.510 -0.457 0.000 1.122 775 N CA 0.317 53.179 53.050 -0.315 0.000 0.866 775 N CB 0.069 38.297 38.487 -0.433 0.000 0.970 775 N HN 0.418 nan 8.380 nan 0.000 0.462 776 Y N 1.418 121.708 120.300 -0.017 0.000 2.700 776 Y HA 0.173 4.721 4.550 -0.003 0.000 0.333 776 Y C 1.493 177.362 175.900 -0.051 0.000 1.036 776 Y CA -0.822 57.272 58.100 -0.010 0.000 1.287 776 Y CB 0.673 39.140 38.460 0.012 0.000 1.132 776 Y HN 0.012 nan 8.280 nan 0.000 0.510 777 K N 0.435 120.793 120.400 -0.071 0.000 2.486 777 K HA -0.037 4.281 4.320 -0.004 0.000 0.194 777 K C 0.031 176.438 176.600 -0.322 0.000 1.033 777 K CA 1.182 57.335 56.287 -0.224 0.000 1.004 777 K CB 0.089 32.395 32.500 -0.324 0.000 0.798 777 K HN 0.639 nan 8.250 nan 0.000 0.495 778 H N 0.326 119.442 119.070 0.077 0.000 2.594 778 H HA 0.141 4.695 4.556 -0.003 0.000 0.279 778 H C -0.229 175.125 175.328 0.043 0.000 1.042 778 H CA -0.583 55.497 56.048 0.053 0.000 1.177 778 H CB 0.380 30.172 29.762 0.049 0.000 1.524 778 H HN 0.068 nan 8.280 nan 0.000 0.537 779 L N 3.059 124.357 121.223 0.126 0.000 2.361 779 L HA 0.060 4.398 4.340 -0.004 0.000 0.278 779 L C 1.362 178.252 176.870 0.033 0.000 1.113 779 L CA 0.486 55.369 54.840 0.071 0.000 0.849 779 L CB 0.894 43.000 42.059 0.077 0.000 1.155 779 L HN 0.125 nan 8.230 nan 0.000 0.452 780 T N 2.058 116.614 114.554 0.005 0.000 2.975 780 T HA 0.262 4.610 4.350 -0.004 0.000 0.257 780 T C 0.224 174.894 174.700 -0.051 0.000 1.003 780 T CA -0.103 61.989 62.100 -0.012 0.000 0.932 780 T CB -0.029 68.840 68.868 0.001 0.000 1.087 780 T HN 0.375 nan 8.240 nan 0.000 0.512 781 L N 0.981 122.149 121.223 -0.091 0.000 2.436 781 L HA 0.716 5.054 4.340 -0.004 0.000 0.268 781 L C -1.948 174.796 176.870 -0.210 0.000 0.974 781 L CA -1.390 53.362 54.840 -0.147 0.000 0.826 781 L CB 2.094 44.054 42.059 -0.165 0.000 1.291 781 L HN 0.125 nan 8.230 nan 0.000 0.406 782 I N 4.015 124.479 120.570 -0.176 0.000 2.406 782 I HA 0.346 4.514 4.170 -0.004 0.000 0.290 782 I C -1.203 174.824 176.117 -0.150 0.000 0.999 782 I CA -0.438 60.763 61.300 -0.165 0.000 1.124 782 I CB 1.872 39.838 38.000 -0.057 0.000 1.289 782 I HN 0.515 nan 8.210 nan 0.000 0.441 783 D N 7.412 127.713 120.400 -0.164 0.000 2.453 783 D HA 0.348 4.986 4.640 -0.004 0.000 0.238 783 D C -0.236 176.078 176.300 0.023 0.000 1.088 783 D CA -0.187 53.800 54.000 -0.022 0.000 0.854 783 D CB 1.389 42.254 40.800 0.108 0.000 1.076 783 D HN 0.428 nan 8.370 nan 0.000 0.533 784 L N 2.697 123.945 121.223 0.041 0.000 2.965 784 L HA 0.149 4.487 4.340 -0.004 0.000 0.254 784 L C 0.757 177.700 176.870 0.122 0.000 1.220 784 L CA -0.303 54.574 54.840 0.062 0.000 1.023 784 L CB 0.152 42.234 42.059 0.038 0.000 1.355 784 L HN 0.298 nan 8.230 nan 0.000 0.545 785 S N -0.815 114.969 115.700 0.140 0.000 2.573 785 S HA 0.068 4.536 4.470 -0.004 0.000 0.277 785 S C 0.784 175.507 174.600 0.204 0.000 1.346 785 S CA -0.400 57.913 58.200 0.188 0.000 1.034 785 S CB 0.469 63.797 63.200 0.213 0.000 0.879 785 S HN 0.494 nan 8.310 nan 0.000 0.528 786 N N 1.694 120.545 118.700 0.251 0.000 2.727 786 N HA -0.145 4.593 4.740 -0.004 0.000 0.251 786 N C -0.746 174.864 175.510 0.166 0.000 1.040 786 N CA 0.664 53.832 53.050 0.196 0.000 0.712 786 N CB -1.470 37.092 38.487 0.125 0.000 0.912 786 N HN 0.729 nan 8.380 nan 0.000 0.545 787 N N 0.110 118.920 118.700 0.183 0.000 3.184 787 N HA 0.390 5.128 4.740 -0.004 0.000 0.353 787 N C 0.417 176.019 175.510 0.154 0.000 1.441 787 N CA -0.488 52.674 53.050 0.186 0.000 0.723 787 N CB 0.852 39.490 38.487 0.251 0.000 1.547 787 N HN 0.107 nan 8.380 nan 0.000 0.624 788 R N 0.383 120.972 120.500 0.149 0.000 2.748 788 R HA 0.449 4.786 4.340 -0.004 0.000 0.395 788 R C -0.413 175.955 176.300 0.114 0.000 1.128 788 R CA -0.200 55.968 56.100 0.113 0.000 1.042 788 R CB -0.021 30.329 30.300 0.083 0.000 1.392 788 R HN 0.405 nan 8.270 nan 0.000 0.582 789 I N 1.619 122.266 120.570 0.130 0.000 2.452 789 I HA -0.050 4.118 4.170 -0.004 0.000 0.287 789 I C 1.372 177.543 176.117 0.090 0.000 1.079 789 I CA 0.342 61.711 61.300 0.116 0.000 1.387 789 I CB 1.402 39.476 38.000 0.123 0.000 1.404 789 I HN 0.233 nan 8.210 nan 0.000 0.522 790 S N 2.258 118.000 115.700 0.070 0.000 2.505 790 S HA 0.130 4.598 4.470 -0.004 0.000 0.216 790 S C 0.632 175.258 174.600 0.042 0.000 1.018 790 S CA 0.035 58.268 58.200 0.054 0.000 0.911 790 S CB 0.169 63.395 63.200 0.044 0.000 0.818 790 S HN 0.710 nan 8.310 nan 0.000 0.497 791 T N -0.069 114.506 114.554 0.035 0.000 2.900 791 T HA 0.745 5.093 4.350 -0.004 0.000 0.303 791 T C -0.879 173.821 174.700 0.000 0.000 1.142 791 T CA -0.941 61.168 62.100 0.015 0.000 1.007 791 T CB 1.518 70.386 68.868 0.000 0.000 1.156 791 T HN 0.182 nan 8.240 nan 0.000 0.490 792 L N 1.922 123.133 121.223 -0.021 0.000 2.322 792 L HA 0.821 5.159 4.340 -0.004 0.000 0.269 792 L C 0.476 177.286 176.870 -0.101 0.000 1.012 792 L CA -1.051 53.748 54.840 -0.069 0.000 0.815 792 L CB 2.222 44.247 42.059 -0.056 0.000 1.295 792 L HN 1.033 nan 8.230 nan 0.000 0.438 793 S N -1.389 114.221 115.700 -0.151 0.000 2.677 793 S HA 0.277 4.745 4.470 -0.004 0.000 0.304 793 S C 0.256 174.763 174.600 -0.155 0.000 1.108 793 S CA -0.683 57.438 58.200 -0.132 0.000 0.944 793 S CB 1.509 64.638 63.200 -0.120 0.000 1.127 793 S HN 0.698 nan 8.310 nan 0.000 0.511 794 N N 0.611 119.240 118.700 -0.118 0.000 2.609 794 N HA -0.072 4.666 4.740 -0.004 0.000 0.190 794 N C 0.952 176.403 175.510 -0.098 0.000 1.157 794 N CA 0.666 53.652 53.050 -0.106 0.000 0.918 794 N CB -0.271 38.169 38.487 -0.077 0.000 0.978 794 N HN 0.566 nan 8.380 nan 0.000 0.448 795 Q N -0.348 119.380 119.800 -0.119 0.000 2.356 795 Q HA 0.246 4.584 4.340 -0.004 0.000 0.205 795 Q C 1.278 177.165 176.000 -0.189 0.000 0.901 795 Q CA 0.108 55.841 55.803 -0.116 0.000 0.938 795 Q CB 0.238 28.918 28.738 -0.097 0.000 1.081 795 Q HN 0.394 nan 8.270 nan 0.000 0.517 796 S N 0.651 116.159 115.700 -0.320 0.000 2.374 796 S HA -0.101 4.367 4.470 -0.004 0.000 0.227 796 S C 0.671 174.787 174.600 -0.807 0.000 1.037 796 S CA 1.274 59.074 58.200 -0.666 0.000 1.024 796 S CB -0.100 62.513 63.200 -0.977 0.000 0.861 796 S HN 0.331 nan 8.310 nan 0.000 0.456 797 F N 1.395 121.333 119.950 -0.021 0.000 2.805 797 F HA 0.334 4.859 4.527 -0.003 0.000 0.317 797 F C 0.823 176.630 175.800 0.011 0.000 1.146 797 F CA -0.987 57.022 58.000 0.015 0.000 1.265 797 F CB -0.288 38.752 39.000 0.067 0.000 0.992 797 F HN -0.028 nan 8.300 nan 0.000 0.511 798 S N -0.369 115.369 115.700 0.062 0.000 2.572 798 S HA 0.188 4.655 4.470 -0.004 0.000 0.279 798 S C 0.679 175.303 174.600 0.040 0.000 1.341 798 S CA -0.064 58.160 58.200 0.039 0.000 1.043 798 S CB 0.231 63.425 63.200 -0.010 0.000 0.887 798 S HN 0.597 nan 8.310 nan 0.000 0.516 799 N N -0.218 118.502 118.700 0.032 0.000 2.828 799 N HA -0.172 4.566 4.740 -0.004 0.000 0.248 799 N C -0.362 175.165 175.510 0.028 0.000 1.044 799 N CA 1.339 54.399 53.050 0.017 0.000 0.851 799 N CB -1.555 36.928 38.487 -0.006 0.000 1.136 799 N HN 0.749 nan 8.380 nan 0.000 0.572 800 M N 0.644 120.281 119.600 0.061 0.000 3.346 800 M HA 0.150 4.627 4.480 -0.004 0.000 0.240 800 M C 1.408 177.735 176.300 0.044 0.000 1.190 800 M CA 0.081 55.419 55.300 0.063 0.000 1.192 800 M CB -0.216 32.452 32.600 0.113 0.000 1.182 800 M HN 0.264 nan 8.290 nan 0.000 0.570 801 T N -2.224 112.346 114.554 0.027 0.000 2.929 801 T HA -0.180 4.168 4.350 -0.004 0.000 0.271 801 T C 1.737 176.446 174.700 0.015 0.000 1.085 801 T CA 1.170 63.282 62.100 0.021 0.000 1.125 801 T CB -0.117 68.760 68.868 0.014 0.000 0.874 801 T HN 0.580 nan 8.240 nan 0.000 0.494 802 Q N 0.755 120.562 119.800 0.013 0.000 2.451 802 Q HA 0.182 4.520 4.340 -0.004 0.000 0.206 802 Q C 0.754 176.759 176.000 0.008 0.000 0.947 802 Q CA -0.108 55.703 55.803 0.013 0.000 0.937 802 Q CB -0.726 28.022 28.738 0.017 0.000 1.025 802 Q HN 0.525 nan 8.270 nan 0.000 0.511 803 L N 1.650 122.876 121.223 0.004 0.000 2.455 803 L HA 0.076 4.414 4.340 -0.004 0.000 0.272 803 L C 0.711 177.560 176.870 -0.035 0.000 1.174 803 L CA 0.276 55.106 54.840 -0.016 0.000 0.869 803 L CB 0.475 42.522 42.059 -0.021 0.000 1.130 803 L HN 0.156 nan 8.230 nan 0.000 0.474 804 L N 2.703 123.900 121.223 -0.043 0.000 2.467 804 L HA 0.248 4.585 4.340 -0.004 0.000 0.213 804 L C 0.209 177.037 176.870 -0.070 0.000 1.053 804 L CA 0.214 55.026 54.840 -0.046 0.000 0.847 804 L CB 0.064 42.105 42.059 -0.030 0.000 1.075 804 L HN 0.594 nan 8.230 nan 0.000 0.479 805 T N 1.612 116.116 114.554 -0.084 0.000 2.881 805 T HA 0.531 4.879 4.350 -0.004 0.000 0.291 805 T C -1.262 173.359 174.700 -0.131 0.000 0.990 805 T CA -0.206 61.836 62.100 -0.097 0.000 0.976 805 T CB 2.560 71.385 68.868 -0.071 0.000 0.970 805 T HN -0.178 nan 8.240 nan 0.000 0.438 806 L N 4.893 126.017 121.223 -0.164 0.000 2.372 806 L HA 0.662 5.000 4.340 -0.004 0.000 0.273 806 L C -1.455 175.327 176.870 -0.147 0.000 0.989 806 L CA -0.647 54.067 54.840 -0.210 0.000 0.841 806 L CB 0.835 42.675 42.059 -0.364 0.000 1.225 806 L HN 0.667 nan 8.230 nan 0.000 0.414 807 I N 6.675 127.194 120.570 -0.085 0.000 2.390 807 I HA 0.280 4.447 4.170 -0.004 0.000 0.283 807 I C 0.123 176.251 176.117 0.017 0.000 1.016 807 I CA -0.152 61.134 61.300 -0.024 0.000 1.151 807 I CB 1.286 39.294 38.000 0.013 0.000 1.293 807 I HN 0.561 nan 8.210 nan 0.000 0.458 808 L N 4.661 125.901 121.223 0.029 0.000 3.066 808 L HA 0.253 4.591 4.340 -0.004 0.000 0.265 808 L C 0.563 177.476 176.870 0.071 0.000 1.232 808 L CA -0.034 54.854 54.840 0.080 0.000 1.031 808 L CB 0.289 42.420 42.059 0.120 0.000 1.379 808 L HN 0.504 nan 8.230 nan 0.000 0.563 809 S N -0.244 115.481 115.700 0.042 0.000 2.558 809 S HA 0.066 4.533 4.470 -0.004 0.000 0.288 809 S C -0.207 174.434 174.600 0.069 0.000 1.318 809 S CA -0.027 58.139 58.200 -0.057 0.000 1.056 809 S CB -0.107 63.048 63.200 -0.075 0.000 0.853 809 S HN 0.342 nan 8.310 nan 0.000 0.505 810 Y N 0.010 120.391 120.300 0.135 0.000 3.091 810 Y HA -0.226 4.321 4.550 -0.004 0.000 0.189 810 Y C 0.506 176.465 175.900 0.097 0.000 1.520 810 Y CA 0.061 58.228 58.100 0.112 0.000 1.121 810 Y CB -2.287 36.239 38.460 0.109 0.000 1.411 810 Y HN 0.663 nan 8.280 nan 0.000 0.459 811 N N -0.010 118.797 118.700 0.179 0.000 3.255 811 N HA 0.538 5.276 4.740 -0.004 0.000 0.359 811 N C 0.394 175.974 175.510 0.117 0.000 1.463 811 N CA -0.869 52.270 53.050 0.148 0.000 0.695 811 N CB 0.986 39.554 38.487 0.135 0.000 1.581 811 N HN 0.249 nan 8.380 nan 0.000 0.622 812 R N 0.422 120.981 120.500 0.098 0.000 2.690 812 R HA 0.418 4.756 4.340 -0.004 0.000 0.419 812 R C -0.451 175.889 176.300 0.067 0.000 1.090 812 R CA -0.206 55.941 56.100 0.077 0.000 1.064 812 R CB 0.108 30.451 30.300 0.070 0.000 1.391 812 R HN 0.302 nan 8.270 nan 0.000 0.586 813 L N 0.808 122.075 121.223 0.073 0.000 2.426 813 L HA 0.231 4.568 4.340 -0.004 0.000 0.271 813 L C 1.387 178.291 176.870 0.057 0.000 1.169 813 L CA 0.278 55.161 54.840 0.071 0.000 0.836 813 L CB 0.753 42.868 42.059 0.093 0.000 1.112 813 L HN 0.232 nan 8.230 nan 0.000 0.465 814 R N 1.271 121.800 120.500 0.049 0.000 3.275 814 R HA 0.248 4.586 4.340 -0.004 0.000 0.154 814 R C -0.143 176.182 176.300 0.041 0.000 0.843 814 R CA -0.089 56.035 56.100 0.040 0.000 1.027 814 R CB 0.202 30.518 30.300 0.027 0.000 1.423 814 R HN 0.662 nan 8.270 nan 0.000 0.530 815 C N 2.673 121.992 119.300 0.031 0.000 2.415 815 C HA 0.510 4.968 4.460 -0.004 0.000 0.369 815 C C 0.148 175.153 174.990 0.026 0.000 1.279 815 C CA -0.667 58.365 59.018 0.024 0.000 1.886 815 C CB -0.175 27.570 27.740 0.007 0.000 2.468 815 C HN 0.401 nan 8.230 nan 0.000 0.553 816 I N 5.566 126.156 120.570 0.033 0.000 2.330 816 I HA 0.250 4.418 4.170 -0.004 0.000 0.286 816 I C -2.139 173.967 176.117 -0.018 0.000 1.025 816 I CA -1.643 59.671 61.300 0.024 0.000 1.197 816 I CB 1.120 39.179 38.000 0.099 0.000 1.358 816 I HN 0.344 nan 8.210 nan 0.000 0.467 817 P HA 0.061 nan 4.420 nan 0.000 0.266 817 P C -1.849 175.401 177.300 -0.084 0.000 1.195 817 P CA -1.012 62.045 63.100 -0.072 0.000 0.768 817 P CB 0.047 31.693 31.700 -0.090 0.000 0.838 818 P HA -0.113 nan 4.420 nan 0.000 0.219 818 P C 0.594 177.855 177.300 -0.065 0.000 1.146 818 P CA 1.569 64.627 63.100 -0.070 0.000 0.808 818 P CB 0.327 31.983 31.700 -0.073 0.000 0.779 819 R N -1.145 119.313 120.500 -0.070 0.000 2.586 819 R HA 0.217 4.555 4.340 -0.004 0.000 0.336 819 R C 1.413 177.664 176.300 -0.082 0.000 1.060 819 R CA 0.043 56.112 56.100 -0.052 0.000 1.079 819 R CB -0.340 29.934 30.300 -0.042 0.000 1.317 819 R HN 0.094 nan 8.270 nan 0.000 0.568 820 T N 0.704 115.143 114.554 -0.191 0.000 2.699 820 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 820 T C 0.788 175.300 174.700 -0.313 0.000 1.036 820 T CA 1.532 63.414 62.100 -0.364 0.000 1.147 820 T CB -0.108 68.335 68.868 -0.708 0.000 0.862 820 T HN 0.161 nan 8.240 nan 0.000 0.446 821 F N 0.898 120.921 119.950 0.122 0.000 2.641 821 F HA 0.338 4.863 4.527 -0.003 0.000 0.302 821 F C 0.499 176.332 175.800 0.055 0.000 1.098 821 F CA -1.543 56.511 58.000 0.091 0.000 1.318 821 F CB -0.375 38.652 39.000 0.045 0.000 1.035 821 F HN -0.079 nan 8.300 nan 0.000 0.551 822 D N 0.206 120.698 120.400 0.153 0.000 2.449 822 D HA 0.325 4.963 4.640 -0.004 0.000 0.236 822 D C 1.544 177.900 176.300 0.095 0.000 1.149 822 D CA 1.573 55.632 54.000 0.098 0.000 0.878 822 D CB 0.687 41.515 40.800 0.047 0.000 1.198 822 D HN 0.382 nan 8.370 nan 0.000 0.446 823 G N 1.378 110.221 108.800 0.071 0.000 2.205 823 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.261 823 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.261 823 G C 0.553 175.487 174.900 0.057 0.000 0.980 823 G CA 0.004 45.138 45.100 0.057 0.000 0.632 823 G HN 0.488 nan 8.290 nan 0.000 0.533 824 L N 1.029 122.294 121.223 0.071 0.000 2.583 824 L HA 0.234 4.572 4.340 -0.004 0.000 0.239 824 L C 1.613 178.493 176.870 0.016 0.000 1.347 824 L CA -0.473 54.394 54.840 0.045 0.000 1.246 824 L CB 0.178 42.265 42.059 0.047 0.000 1.496 824 L HN 0.005 nan 8.230 nan 0.000 0.413 825 K N -0.390 120.023 120.400 0.022 0.000 2.439 825 K HA 0.030 4.348 4.320 -0.004 0.000 0.197 825 K C 1.546 178.153 176.600 0.011 0.000 1.041 825 K CA 0.462 56.761 56.287 0.020 0.000 0.970 825 K CB 0.287 32.801 32.500 0.024 0.000 0.773 825 K HN 0.281 nan 8.250 nan 0.000 0.479 826 S N 0.682 116.384 115.700 0.003 0.000 2.535 826 S HA 0.071 4.539 4.470 -0.004 0.000 0.214 826 S C 0.442 175.032 174.600 -0.017 0.000 0.980 826 S CA -0.456 57.743 58.200 -0.002 0.000 0.907 826 S CB 0.074 63.275 63.200 0.001 0.000 0.790 826 S HN 0.123 nan 8.310 nan 0.000 0.510 827 L N 2.829 124.030 121.223 -0.037 0.000 2.477 827 L HA 0.182 4.519 4.340 -0.004 0.000 0.272 827 L C 1.015 177.852 176.870 -0.055 0.000 1.157 827 L CA 0.589 55.385 54.840 -0.073 0.000 0.889 827 L CB 0.390 42.368 42.059 -0.136 0.000 1.158 827 L HN -0.004 nan 8.230 nan 0.000 0.473 828 R N 3.914 124.389 120.500 -0.041 0.000 2.191 828 R HA 0.360 4.698 4.340 -0.004 0.000 0.196 828 R C -0.573 175.739 176.300 0.021 0.000 0.991 828 R CA 0.155 56.257 56.100 0.004 0.000 1.075 828 R CB 0.275 30.580 30.300 0.007 0.000 1.040 828 R HN 0.462 nan 8.270 nan 0.000 0.526 829 L N 1.631 122.833 121.223 -0.035 0.000 2.381 829 L HA 0.513 4.851 4.340 -0.004 0.000 0.274 829 L C -1.439 175.369 176.870 -0.103 0.000 0.988 829 L CA -1.010 53.811 54.840 -0.031 0.000 0.824 829 L CB 2.251 44.279 42.059 -0.051 0.000 1.263 829 L HN -0.070 nan 8.230 nan 0.000 0.410 830 L N 2.523 123.681 121.223 -0.108 0.000 2.439 830 L HA 0.593 4.931 4.340 -0.004 0.000 0.270 830 L C -0.697 176.112 176.870 -0.100 0.000 0.972 830 L CA 0.097 54.822 54.840 -0.192 0.000 0.836 830 L CB 2.162 43.992 42.059 -0.382 0.000 1.255 830 L HN 0.546 nan 8.230 nan 0.000 0.404 831 S N 5.257 120.911 115.700 -0.076 0.000 2.498 831 S HA 0.620 5.088 4.470 -0.004 0.000 0.317 831 S C -0.001 174.599 174.600 -0.000 0.000 1.090 831 S CA -0.516 57.673 58.200 -0.018 0.000 1.089 831 S CB 0.618 63.811 63.200 -0.012 0.000 0.997 831 S HN 0.718 nan 8.310 nan 0.000 0.470 832 L N 4.182 125.424 121.223 0.031 0.000 3.014 832 L HA 0.327 4.665 4.340 -0.004 0.000 0.263 832 L C 0.481 177.364 176.870 0.022 0.000 1.207 832 L CA -0.420 54.451 54.840 0.051 0.000 1.017 832 L CB -0.193 41.920 42.059 0.090 0.000 1.360 832 L HN 0.747 nan 8.230 nan 0.000 0.560 833 H N 0.794 119.797 119.070 -0.113 0.000 2.848 833 H HA 0.340 4.894 4.556 -0.003 0.000 0.341 833 H C 1.025 176.151 175.328 -0.336 0.000 1.060 833 H CA 1.049 56.987 56.048 -0.183 0.000 1.444 833 H CB 0.792 30.433 29.762 -0.202 0.000 1.446 833 H HN 0.269 nan 8.280 nan 0.000 0.583 834 G N 3.921 112.422 108.800 -0.499 0.000 2.341 834 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.278 834 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.278 834 G C -0.486 174.366 174.900 -0.080 0.000 1.111 834 G CA 0.106 45.024 45.100 -0.303 0.000 0.982 834 G HN 0.764 nan 8.290 nan 0.000 0.502 835 N N -0.773 117.893 118.700 -0.057 0.000 3.455 835 N HA 0.458 5.196 4.740 -0.004 0.000 0.358 835 N C -0.769 174.750 175.510 0.015 0.000 1.580 835 N CA -0.636 52.421 53.050 0.013 0.000 0.692 835 N CB 0.997 39.501 38.487 0.029 0.000 1.978 835 N HN 0.036 nan 8.380 nan 0.000 0.651 836 D N 0.993 121.411 120.400 0.030 0.000 2.891 836 D HA 0.346 4.984 4.640 -0.004 0.000 0.312 836 D C -0.310 176.009 176.300 0.031 0.000 1.354 836 D CA 0.060 54.077 54.000 0.029 0.000 0.838 836 D CB 0.811 41.630 40.800 0.033 0.000 1.117 836 D HN 0.323 nan 8.370 nan 0.000 0.473 837 I N 0.834 121.424 120.570 0.033 0.000 2.352 837 I HA 0.044 4.211 4.170 -0.004 0.000 0.290 837 I C 1.359 177.507 176.117 0.051 0.000 1.036 837 I CA 0.132 61.459 61.300 0.046 0.000 1.336 837 I CB 1.480 39.514 38.000 0.057 0.000 1.407 837 I HN -0.179 nan 8.210 nan 0.000 0.497 838 S N 4.138 119.873 115.700 0.059 0.000 2.499 838 S HA 0.201 4.669 4.470 -0.004 0.000 0.225 838 S C 0.321 174.992 174.600 0.119 0.000 1.050 838 S CA 0.064 58.318 58.200 0.090 0.000 0.928 838 S CB 0.624 63.860 63.200 0.060 0.000 0.803 838 S HN 0.393 nan 8.310 nan 0.000 0.506 839 V N 2.275 122.245 119.914 0.094 0.000 2.577 839 V HA 0.508 4.626 4.120 -0.004 0.000 0.303 839 V C -0.964 175.195 176.094 0.109 0.000 1.042 839 V CA -0.684 61.683 62.300 0.111 0.000 0.872 839 V CB 1.880 33.757 31.823 0.090 0.000 0.998 839 V HN -0.006 nan 8.190 nan 0.000 0.423 840 V N 6.807 126.803 119.914 0.136 0.000 2.350 840 V HA 0.400 4.518 4.120 -0.004 0.000 0.285 840 V C -2.151 174.114 176.094 0.285 0.000 1.014 840 V CA -1.817 60.589 62.300 0.176 0.000 0.831 840 V CB 1.804 33.704 31.823 0.129 0.000 1.000 840 V HN 0.732 nan 8.190 nan 0.000 0.433 841 P HA 0.077 nan 4.420 nan 0.000 0.268 841 P C -0.070 177.052 177.300 -0.297 0.000 1.204 841 P CA -0.055 63.050 63.100 0.009 0.000 0.768 841 P CB 0.841 32.512 31.700 -0.048 0.000 0.842 842 E N 1.634 121.529 120.200 -0.509 0.000 2.465 842 E HA 0.178 4.526 4.350 -0.004 0.000 0.260 842 E C 1.153 177.246 176.600 -0.845 0.000 0.980 842 E CA 0.957 56.603 56.400 -1.256 0.000 0.927 842 E CB -0.519 28.776 29.700 -0.675 0.000 0.934 842 E HN 0.791 nan 8.360 nan 0.000 0.459 843 G N 2.734 110.914 108.800 -1.035 0.000 2.176 843 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.232 843 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.232 843 G C 0.906 175.585 174.900 -0.368 0.000 0.986 843 G CA 0.396 45.181 45.100 -0.525 0.000 0.643 843 G HN 0.773 nan 8.290 nan 0.000 0.522 844 A N -0.179 122.362 122.820 -0.465 0.000 2.019 844 A HA 0.393 4.711 4.320 -0.004 0.000 0.219 844 A C 1.556 179.325 177.584 0.308 0.000 1.164 844 A CA 1.927 53.937 52.037 -0.045 0.000 0.644 844 A CB -0.363 18.658 19.000 0.035 0.000 0.805 844 A HN 0.651 nan 8.150 nan 0.000 0.449 845 F N 0.137 119.966 119.950 -0.200 0.000 2.639 845 F HA 0.202 4.727 4.527 -0.003 0.000 0.300 845 F C 1.347 177.096 175.800 -0.086 0.000 1.109 845 F CA -1.042 56.867 58.000 -0.151 0.000 1.335 845 F CB -0.993 37.809 39.000 -0.331 0.000 1.014 845 F HN 0.159 nan 8.300 nan 0.000 0.537 846 N N 0.761 119.504 118.700 0.073 0.000 2.149 846 N HA -0.156 4.582 4.740 -0.004 0.000 0.188 846 N C 1.147 176.703 175.510 0.077 0.000 1.019 846 N CA 1.419 54.494 53.050 0.042 0.000 0.857 846 N CB -0.077 38.399 38.487 -0.018 0.000 0.997 846 N HN 0.147 nan 8.380 nan 0.000 0.426 847 D N -0.244 120.205 120.400 0.081 0.000 2.339 847 D HA 0.104 4.742 4.640 -0.004 0.000 0.217 847 D C 0.171 176.510 176.300 0.066 0.000 1.050 847 D CA 0.105 54.147 54.000 0.069 0.000 0.856 847 D CB 0.158 40.998 40.800 0.066 0.000 0.922 847 D HN 0.240 nan 8.370 nan 0.000 0.518 848 L N 1.462 122.728 121.223 0.072 0.000 2.796 848 L HA 0.129 4.467 4.340 -0.004 0.000 0.235 848 L C 1.356 178.289 176.870 0.105 0.000 1.344 848 L CA -0.161 54.692 54.840 0.022 0.000 1.245 848 L CB -0.108 41.862 42.059 -0.148 0.000 1.556 848 L HN -0.077 nan 8.230 nan 0.000 0.423 849 S N -0.837 114.919 115.700 0.093 0.000 2.481 849 S HA -0.044 4.423 4.470 -0.004 0.000 0.231 849 S C 1.690 176.337 174.600 0.078 0.000 0.996 849 S CA 0.569 58.832 58.200 0.104 0.000 0.942 849 S CB 0.199 63.443 63.200 0.074 0.000 0.768 849 S HN 0.528 nan 8.310 nan 0.000 0.520 850 A N 0.492 123.345 122.820 0.055 0.000 2.348 850 A HA 0.511 4.829 4.320 -0.004 0.000 0.224 850 A C 0.591 178.204 177.584 0.048 0.000 1.227 850 A CA -0.440 51.621 52.037 0.040 0.000 0.885 850 A CB -0.234 18.779 19.000 0.022 0.000 0.933 850 A HN 0.448 nan 8.150 nan 0.000 0.506 851 L N 1.768 123.038 121.223 0.077 0.000 2.500 851 L HA 0.178 4.516 4.340 -0.004 0.000 0.272 851 L C 1.319 178.253 176.870 0.108 0.000 1.149 851 L CA 1.022 55.920 54.840 0.096 0.000 0.897 851 L CB 0.655 42.757 42.059 0.073 0.000 1.178 851 L HN 0.277 nan 8.230 nan 0.000 0.473 852 S N 2.142 117.895 115.700 0.088 0.000 2.514 852 S HA 0.222 4.689 4.470 -0.004 0.000 0.223 852 S C 0.152 174.622 174.600 -0.217 0.000 1.046 852 S CA -0.093 58.097 58.200 -0.017 0.000 0.914 852 S CB -0.065 63.214 63.200 0.131 0.000 0.807 852 S HN 0.716 nan 8.310 nan 0.000 0.497 853 H N 0.751 119.838 119.070 0.028 0.000 2.970 853 H HA 0.668 5.222 4.556 -0.003 0.000 0.315 853 H C -1.420 173.948 175.328 0.066 0.000 0.992 853 H CA -0.637 55.436 56.048 0.041 0.000 1.363 853 H CB 1.421 31.190 29.762 0.011 0.000 1.532 853 H HN 0.213 nan 8.280 nan 0.000 0.514 854 L N 2.614 123.959 121.223 0.204 0.000 2.296 854 L HA 0.805 5.143 4.340 -0.004 0.000 0.286 854 L C -0.539 176.420 176.870 0.149 0.000 1.023 854 L CA -0.567 54.380 54.840 0.179 0.000 0.812 854 L CB 0.963 43.220 42.059 0.330 0.000 1.223 854 L HN 0.712 nan 8.230 nan 0.000 0.421 855 A N 5.948 128.831 122.820 0.105 0.000 2.271 855 A HA 0.655 4.972 4.320 -0.004 0.000 0.317 855 A C -0.042 177.616 177.584 0.123 0.000 1.245 855 A CA -0.313 51.795 52.037 0.118 0.000 0.857 855 A CB 0.461 19.508 19.000 0.078 0.000 1.175 855 A HN 0.905 nan 8.150 nan 0.000 0.512 856 I N 2.512 123.159 120.570 0.130 0.000 3.554 856 I HA 0.266 4.434 4.170 -0.004 0.000 0.321 856 I C 0.785 176.906 176.117 0.006 0.000 1.484 856 I CA -0.165 61.177 61.300 0.070 0.000 0.975 856 I CB -0.002 38.042 38.000 0.074 0.000 1.528 856 I HN 0.758 nan 8.210 nan 0.000 0.609 857 G N 0.447 109.261 108.800 0.023 0.000 2.621 857 G HA2 0.414 4.372 3.960 -0.004 0.000 0.271 857 G HA3 0.414 4.372 3.960 -0.004 0.000 0.271 857 G C 0.772 175.334 174.900 -0.563 0.000 1.236 857 G CA 0.234 45.253 45.100 -0.136 0.000 0.958 857 G HN 0.837 nan 8.290 nan 0.000 0.512 858 A N -0.380 122.194 122.820 -0.409 0.000 2.640 858 A HA -0.162 4.156 4.320 -0.004 0.000 0.300 858 A C 0.427 177.886 177.584 -0.208 0.000 1.499 858 A CA 1.008 52.854 52.037 -0.319 0.000 0.759 858 A CB -2.018 16.712 19.000 -0.451 0.000 1.048 858 A HN 0.667 nan 8.150 nan 0.000 0.450 859 N N -0.359 118.267 118.700 -0.123 0.000 2.242 859 N HA 0.519 5.257 4.740 -0.004 0.000 0.292 859 N C -3.016 172.487 175.510 -0.011 0.000 1.125 859 N CA -1.289 51.729 53.050 -0.053 0.000 0.783 859 N CB 2.326 40.792 38.487 -0.035 0.000 1.558 859 N HN 0.149 nan 8.380 nan 0.000 0.472 860 P HA 0.184 nan 4.420 nan 0.000 0.220 860 P C -0.174 177.168 177.300 0.070 0.000 1.806 860 P CA -0.105 63.018 63.100 0.038 0.000 0.976 860 P CB -0.186 31.538 31.700 0.040 0.000 1.952 861 L N 1.725 122.984 121.223 0.059 0.000 2.559 861 L HA 0.030 4.368 4.340 -0.004 0.000 0.274 861 L C 0.611 177.554 176.870 0.123 0.000 1.205 861 L CA -0.099 54.791 54.840 0.083 0.000 0.907 861 L CB -0.293 41.799 42.059 0.055 0.000 1.153 861 L HN 0.240 nan 8.230 nan 0.000 0.490 862 Y N 3.503 123.815 120.300 0.021 0.000 2.504 862 Y HA 0.229 4.777 4.550 -0.004 0.000 0.339 862 Y C 0.020 175.940 175.900 0.034 0.000 0.974 862 Y CA -0.796 57.313 58.100 0.014 0.000 1.232 862 Y CB 0.723 39.194 38.460 0.018 0.000 1.108 862 Y HN 0.548 nan 8.280 nan 0.000 0.509 863 c N 6.713 125.138 118.600 -0.292 0.000 2.484 863 c HA 0.222 4.790 4.570 -0.004 0.000 0.494 863 c C 0.184 174.084 174.090 -0.316 0.000 1.052 863 c CA -0.815 55.385 56.329 -0.215 0.000 1.307 863 c CB -2.502 39.748 42.510 -0.433 0.000 1.464 863 c HN 0.807 nan 8.230 nan 0.000 0.564 864 D N -0.047 120.280 120.400 -0.122 0.000 2.567 864 D HA 0.146 4.784 4.640 -0.004 0.000 0.275 864 D C 1.430 177.828 176.300 0.162 0.000 1.195 864 D CA -0.837 53.148 54.000 -0.025 0.000 1.087 864 D CB -0.136 40.685 40.800 0.036 0.000 1.165 864 D HN 0.356 nan 8.370 nan 0.000 0.609 865 c N -1.101 117.581 118.600 0.138 0.000 2.409 865 c HA -0.013 4.555 4.570 -0.004 0.000 0.288 865 c C 1.626 175.815 174.090 0.165 0.000 1.395 865 c CA 0.415 56.836 56.329 0.154 0.000 1.792 865 c CB -1.925 40.650 42.510 0.109 0.000 1.847 865 c HN 0.535 nan 8.230 nan 0.000 0.534 866 N N 0.366 119.174 118.700 0.179 0.000 2.494 866 N HA 0.062 4.800 4.740 -0.004 0.000 0.182 866 N C 1.535 177.197 175.510 0.253 0.000 1.076 866 N CA 0.908 54.081 53.050 0.206 0.000 0.908 866 N CB -0.212 38.384 38.487 0.182 0.000 0.967 866 N HN 0.662 nan 8.380 nan 0.000 0.449 867 M N -0.096 119.601 119.600 0.163 0.000 2.371 867 M HA 0.102 4.579 4.480 -0.004 0.000 0.246 867 M C 1.735 177.809 176.300 -0.377 0.000 1.103 867 M CA 0.148 55.415 55.300 -0.054 0.000 1.010 867 M CB 0.458 33.118 32.600 0.100 0.000 1.457 867 M HN 0.062 nan 8.290 nan 0.000 0.486 868 Q N 0.844 120.531 119.800 -0.188 0.000 2.096 868 Q HA -0.213 4.125 4.340 -0.004 0.000 0.204 868 Q C 1.840 177.644 176.000 -0.327 0.000 0.982 868 Q CA 2.471 58.062 55.803 -0.353 0.000 0.850 868 Q CB -0.404 28.309 28.738 -0.041 0.000 0.901 868 Q HN 0.868 nan 8.270 nan 0.000 0.422 869 W N 0.467 121.668 121.300 -0.165 0.000 2.350 869 W HA -0.207 4.451 4.660 -0.003 0.000 0.289 869 W C 1.371 177.825 176.519 -0.109 0.000 1.215 869 W CA 0.472 57.748 57.345 -0.116 0.000 1.236 869 W CB -0.781 28.619 29.460 -0.100 0.000 1.130 869 W HN 0.272 nan 8.180 nan 0.000 0.541 870 L N 2.194 122.508 121.223 -1.514 0.000 2.131 870 L HA -0.070 4.268 4.340 -0.004 0.000 0.206 870 L C 3.078 179.595 176.870 -0.588 0.000 1.087 870 L CA 2.560 56.557 54.840 -1.405 0.000 0.767 870 L CB -1.153 39.978 42.059 -1.548 0.000 0.917 870 L HN 0.059 nan 8.230 nan 0.000 0.441 871 S N -0.475 114.820 115.700 -0.676 0.000 2.359 871 S HA -0.254 4.213 4.470 -0.004 0.000 0.223 871 S C 1.793 176.213 174.600 -0.298 0.000 1.039 871 S CA 1.946 59.810 58.200 -0.559 0.000 1.042 871 S CB -0.517 62.029 63.200 -1.089 0.000 0.915 871 S HN 0.595 nan 8.310 nan 0.000 0.439 872 D N -0.319 119.937 120.400 -0.241 0.000 2.117 872 D HA -0.095 4.543 4.640 -0.004 0.000 0.197 872 D C 1.401 177.690 176.300 -0.018 0.000 0.987 872 D CA 1.146 55.090 54.000 -0.094 0.000 0.829 872 D CB -0.546 40.243 40.800 -0.018 0.000 0.961 872 D HN 0.696 nan 8.370 nan 0.000 0.460 873 W N 1.826 123.042 121.300 -0.139 0.000 2.354 873 W HA -0.225 4.433 4.660 -0.004 0.000 0.315 873 W C 2.305 178.784 176.519 -0.067 0.000 1.206 873 W CA 2.460 59.783 57.345 -0.037 0.000 1.290 873 W CB -0.354 29.138 29.460 0.054 0.000 1.152 873 W HN -0.079 nan 8.180 nan 0.000 0.489 874 V N -0.409 119.572 119.914 0.111 0.000 2.594 874 V HA -0.204 3.914 4.120 -0.004 0.000 0.253 874 V C 1.719 177.665 176.094 -0.247 0.000 1.069 874 V CA 2.162 64.412 62.300 -0.082 0.000 1.082 874 V CB -0.967 30.894 31.823 0.063 0.000 0.680 874 V HN 0.211 nan 8.190 nan 0.000 0.469 875 K N 1.142 121.407 120.400 -0.225 0.000 2.525 875 K HA 0.149 4.466 4.320 -0.004 0.000 0.192 875 K C 0.944 177.357 176.600 -0.312 0.000 1.029 875 K CA 0.605 56.734 56.287 -0.263 0.000 1.029 875 K CB 0.026 32.412 32.500 -0.190 0.000 0.814 875 K HN 0.523 nan 8.250 nan 0.000 0.503 876 S N 1.300 116.796 115.700 -0.340 0.000 2.429 876 S HA 0.082 4.550 4.470 -0.004 0.000 0.302 876 S C -0.400 174.000 174.600 -0.334 0.000 1.115 876 S CA -0.452 57.560 58.200 -0.313 0.000 1.095 876 S CB 0.417 63.443 63.200 -0.290 0.000 0.987 876 S HN 0.238 nan 8.310 nan 0.000 0.474 877 E N 3.160 123.216 120.200 -0.241 0.000 2.637 877 E HA -0.243 4.105 4.350 -0.004 0.000 0.265 877 E C -0.624 175.947 176.600 -0.048 0.000 1.073 877 E CA 0.983 57.324 56.400 -0.098 0.000 0.778 877 E CB -2.468 27.154 29.700 -0.131 0.000 1.362 877 E HN 0.937 nan 8.360 nan 0.000 0.413 878 Y N -1.537 118.646 120.300 -0.194 0.000 3.078 878 Y HA -0.319 4.230 4.550 -0.003 0.000 0.202 878 Y C 1.513 177.276 175.900 -0.230 0.000 1.322 878 Y CA 1.458 59.458 58.100 -0.167 0.000 1.118 878 Y CB -1.669 36.719 38.460 -0.120 0.000 1.343 878 Y HN 0.206 nan 8.280 nan 0.000 0.499 879 K N 0.013 120.283 120.400 -0.218 0.000 2.288 879 K HA -0.076 4.242 4.320 -0.004 0.000 0.201 879 K C 0.925 177.498 176.600 -0.044 0.000 1.048 879 K CA 0.871 57.003 56.287 -0.258 0.000 0.956 879 K CB 0.313 32.483 32.500 -0.550 0.000 0.746 879 K HN 0.302 nan 8.250 nan 0.000 0.461 880 E N 1.025 121.233 120.200 0.014 0.000 2.222 880 E HA 0.147 4.495 4.350 -0.004 0.000 0.267 880 E C -2.487 174.161 176.600 0.079 0.000 0.884 880 E CA -2.269 54.181 56.400 0.085 0.000 0.764 880 E CB 1.994 31.761 29.700 0.110 0.000 1.169 880 E HN -0.161 nan 8.360 nan 0.000 0.413 881 P HA 0.191 nan 4.420 nan 0.000 0.244 881 P C 0.438 177.791 177.300 0.088 0.000 1.632 881 P CA 0.252 63.409 63.100 0.095 0.000 0.944 881 P CB -0.256 31.497 31.700 0.089 0.000 1.569 882 G N 0.631 109.481 108.800 0.083 0.000 2.246 882 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.273 882 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.273 882 G C 0.535 175.477 174.900 0.070 0.000 1.055 882 G CA 0.261 45.404 45.100 0.072 0.000 0.851 882 G HN 0.428 nan 8.290 nan 0.000 0.500 883 I N -0.441 120.177 120.570 0.081 0.000 3.673 883 I HA 0.312 4.480 4.170 -0.004 0.000 0.281 883 I C 1.888 178.051 176.117 0.077 0.000 1.182 883 I CA 0.363 61.718 61.300 0.092 0.000 1.391 883 I CB -0.108 37.972 38.000 0.133 0.000 1.383 883 I HN 0.361 nan 8.210 nan 0.000 0.456 884 A N 2.681 125.545 122.820 0.073 0.000 2.520 884 A HA 0.356 4.673 4.320 -0.004 0.000 0.245 884 A C -0.001 177.606 177.584 0.040 0.000 1.072 884 A CA 0.510 52.575 52.037 0.046 0.000 0.761 884 A CB -0.019 19.010 19.000 0.049 0.000 1.004 884 A HN 0.336 nan 8.150 nan 0.000 0.499 885 R N 1.135 121.650 120.500 0.025 0.000 2.744 885 R HA 0.391 4.728 4.340 -0.004 0.000 0.279 885 R C -1.166 175.140 176.300 0.009 0.000 0.977 885 R CA -0.720 55.391 56.100 0.018 0.000 0.906 885 R CB 1.741 32.048 30.300 0.012 0.000 1.197 885 R HN 0.765 nan 8.270 nan 0.000 0.463 886 c N 2.016 120.609 118.600 -0.011 0.000 2.634 886 c HA 0.092 4.660 4.570 -0.004 0.000 0.418 886 c C 1.969 176.041 174.090 -0.030 0.000 1.373 886 c CA -0.072 56.233 56.329 -0.040 0.000 1.756 886 c CB 0.004 42.439 42.510 -0.125 0.000 2.589 886 c HN 0.971 nan 8.230 nan 0.000 0.602 887 A N 2.991 125.810 122.820 -0.003 0.000 1.968 887 A HA 0.461 4.779 4.320 -0.004 0.000 0.217 887 A C 1.215 178.798 177.584 -0.001 0.000 1.169 887 A CA 1.414 53.461 52.037 0.016 0.000 0.638 887 A CB -0.347 18.687 19.000 0.057 0.000 0.812 887 A HN 1.397 nan 8.150 nan 0.000 0.446 888 G N -2.218 106.554 108.800 -0.047 0.000 2.356 888 G HA2 0.420 4.378 3.960 -0.004 0.000 0.281 888 G HA3 0.420 4.378 3.960 -0.004 0.000 0.281 888 G C -3.414 171.278 174.900 -0.345 0.000 1.246 888 G CA -0.102 44.930 45.100 -0.114 0.000 0.889 888 G HN 0.030 nan 8.290 nan 0.000 0.486 889 P HA 0.446 nan 4.420 nan 0.000 0.276 889 P C 1.221 178.431 177.300 -0.150 0.000 1.252 889 P CA 1.282 64.260 63.100 -0.203 0.000 0.802 889 P CB 1.067 32.650 31.700 -0.195 0.000 1.035 890 G N 1.898 110.656 108.800 -0.069 0.000 2.698 890 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.337 890 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.337 890 G C 1.067 175.919 174.900 -0.079 0.000 1.286 890 G CA 0.796 45.860 45.100 -0.061 0.000 1.000 890 G HN 0.588 nan 8.290 nan 0.000 0.547 891 E N 0.211 120.358 120.200 -0.087 0.000 2.331 891 E HA -0.076 4.272 4.350 -0.004 0.000 0.199 891 E C 2.606 179.133 176.600 -0.121 0.000 1.008 891 E CA 1.132 57.478 56.400 -0.090 0.000 0.843 891 E CB -0.170 29.480 29.700 -0.084 0.000 0.761 891 E HN 0.417 nan 8.360 nan 0.000 0.507 892 M N 0.099 119.597 119.600 -0.171 0.000 2.557 892 M HA 0.054 4.532 4.480 -0.004 0.000 0.259 892 M C 0.934 177.141 176.300 -0.155 0.000 1.086 892 M CA 0.179 55.347 55.300 -0.219 0.000 1.096 892 M CB -0.879 31.519 32.600 -0.338 0.000 1.424 892 M HN -0.127 nan 8.290 nan 0.000 0.488 893 A N 2.069 124.823 122.820 -0.109 0.000 2.581 893 A HA -0.094 4.224 4.320 -0.004 0.000 0.257 893 A C 0.807 178.358 177.584 -0.054 0.000 1.022 893 A CA 0.702 52.699 52.037 -0.067 0.000 0.812 893 A CB -0.464 18.508 19.000 -0.045 0.000 0.918 893 A HN 0.652 nan 8.150 nan 0.000 0.516 894 D N -0.167 120.209 120.400 -0.041 0.000 3.046 894 D HA -0.135 4.502 4.640 -0.004 0.000 0.210 894 D C 0.040 176.325 176.300 -0.025 0.000 1.124 894 D CA 1.900 55.886 54.000 -0.024 0.000 0.986 894 D CB -0.844 39.947 40.800 -0.015 0.000 1.118 894 D HN 0.845 nan 8.370 nan 0.000 0.416 895 K N 0.443 120.815 120.400 -0.047 0.000 2.298 895 K HA 0.337 4.655 4.320 -0.004 0.000 0.280 895 K C 0.791 177.383 176.600 -0.012 0.000 1.032 895 K CA -0.466 55.797 56.287 -0.040 0.000 0.958 895 K CB 0.994 33.445 32.500 -0.081 0.000 0.978 895 K HN 0.104 nan 8.250 nan 0.000 0.472 896 L N 4.202 125.433 121.223 0.012 0.000 2.540 896 L HA -0.111 4.226 4.340 -0.004 0.000 0.276 896 L C 1.711 178.624 176.870 0.072 0.000 1.212 896 L CA -0.213 54.649 54.840 0.037 0.000 0.893 896 L CB 0.101 42.182 42.059 0.037 0.000 1.138 896 L HN 0.643 nan 8.230 nan 0.000 0.491 897 L N 3.924 125.200 121.223 0.089 0.000 2.012 897 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 897 L C 1.990 178.902 176.870 0.070 0.000 1.073 897 L CA 1.792 56.708 54.840 0.127 0.000 0.748 897 L CB -0.490 41.610 42.059 0.068 0.000 0.891 897 L HN 0.629 nan 8.230 nan 0.000 0.431 898 L N -0.678 120.566 121.223 0.037 0.000 1.990 898 L HA -0.224 4.114 4.340 -0.004 0.000 0.213 898 L C 2.439 179.299 176.870 -0.016 0.000 1.072 898 L CA 2.708 57.546 54.840 -0.005 0.000 0.755 898 L CB -0.954 41.108 42.059 0.006 0.000 0.889 898 L HN 0.666 nan 8.230 nan 0.000 0.432 899 T N -6.252 108.311 114.554 0.016 0.000 3.001 899 T HA 0.123 4.471 4.350 -0.004 0.000 0.251 899 T C 0.795 175.515 174.700 0.033 0.000 1.040 899 T CA 0.191 62.297 62.100 0.008 0.000 0.985 899 T CB -0.670 68.207 68.868 0.014 0.000 1.011 899 T HN 0.222 nan 8.240 nan 0.000 0.509 900 T N 5.086 119.685 114.554 0.075 0.000 2.853 900 T HA 0.295 4.643 4.350 -0.004 0.000 0.298 900 T C -2.617 172.181 174.700 0.164 0.000 0.978 900 T CA -0.716 61.447 62.100 0.104 0.000 1.152 900 T CB 0.675 69.609 68.868 0.109 0.000 0.914 900 T HN 0.197 nan 8.240 nan 0.000 0.539 901 P HA 0.123 nan 4.420 nan 0.000 0.264 901 P C 0.684 178.112 177.300 0.213 0.000 1.193 901 P CA 0.061 63.223 63.100 0.103 0.000 0.763 901 P CB 0.433 32.167 31.700 0.057 0.000 0.810 902 S N 3.510 119.281 115.700 0.117 0.000 2.392 902 S HA -0.257 4.211 4.470 -0.004 0.000 0.232 902 S C 1.568 176.276 174.600 0.179 0.000 1.041 902 S CA 1.733 59.975 58.200 0.069 0.000 1.026 902 S CB -0.574 62.578 63.200 -0.079 0.000 0.845 902 S HN 0.640 nan 8.310 nan 0.000 0.465 903 K N 0.929 121.400 120.400 0.118 0.000 2.281 903 K HA -0.065 4.253 4.320 -0.004 0.000 0.203 903 K C 1.313 177.975 176.600 0.104 0.000 1.046 903 K CA 0.994 57.337 56.287 0.094 0.000 0.938 903 K CB -0.116 32.414 32.500 0.050 0.000 0.737 903 K HN 0.111 nan 8.250 nan 0.000 0.458 904 K N 0.705 121.182 120.400 0.129 0.000 2.486 904 K HA 0.056 4.374 4.320 -0.004 0.000 0.194 904 K C -0.142 176.417 176.600 -0.069 0.000 1.033 904 K CA 0.297 56.588 56.287 0.007 0.000 1.004 904 K CB -0.005 32.451 32.500 -0.074 0.000 0.798 904 K HN 0.177 nan 8.250 nan 0.000 0.495 905 F N 2.252 122.173 119.950 -0.048 0.000 2.423 905 F HA 0.060 4.584 4.527 -0.004 0.000 0.356 905 F C 0.985 176.765 175.800 -0.034 0.000 1.170 905 F CA -0.413 57.553 58.000 -0.055 0.000 1.163 905 F CB 0.390 39.357 39.000 -0.056 0.000 1.318 905 F HN -0.156 nan 8.300 nan 0.000 0.569 906 T N -0.596 113.988 114.554 0.051 0.000 2.916 906 T HA 0.742 5.090 4.350 -0.004 0.000 0.292 906 T C -0.497 174.221 174.700 0.030 0.000 1.064 906 T CA -0.785 61.341 62.100 0.042 0.000 1.011 906 T CB 1.663 70.538 68.868 0.012 0.000 1.152 906 T HN 0.398 nan 8.240 nan 0.000 0.510 907 c N 0.000 118.625 118.600 0.042 0.000 2.653 907 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 907 c CA 0.000 56.358 56.329 0.049 0.000 1.963 907 c CB 0.000 42.550 42.510 0.066 0.000 2.134 907 c HN 0.000 nan 8.230 nan 0.000 0.568