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 1kgd_1_A DATA FIRST_RESID 732 DATA SEQUENCE HMRKTLVLLG AHGVGRRHIK NTLITKHPDR FAYPIPHTTR PPXXXEENGK DATA SEQUENCE NYYFVSHDQM MQDISNNEYL EYGSHEDAMY GTKLETIRKI HEQGLIAILD DATA SEQUENCE VEPQALKVLR TAEFAPFVVF IAAPTITPGL NEDESLQRLQ KESDILQRTY DATA SEQUENCE AHYFDLTIIN NEIDETIRHL EEAVELVC 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 732 H HA 0.000 nan 4.556 nan 0.000 0.296 732 H C 0.000 175.288 175.328 -0.066 0.000 0.993 732 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 732 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 733 M N 1.512 121.156 119.600 0.074 0.000 2.160 733 M HA 0.119 4.599 4.480 -0.001 0.000 0.264 733 M C 0.224 176.526 176.300 0.004 0.000 1.073 733 M CA 1.748 57.056 55.300 0.014 0.000 1.142 733 M CB 0.328 32.923 32.600 -0.008 0.000 1.358 733 M HN 0.248 nan 8.290 nan 0.000 0.422 734 R N 1.209 121.705 120.500 -0.008 0.000 2.338 734 R HA 0.308 4.648 4.340 -0.001 0.000 0.317 734 R C 0.175 176.457 176.300 -0.031 0.000 0.968 734 R CA -0.105 55.995 56.100 -0.000 0.000 0.849 734 R CB 0.676 30.976 30.300 -0.000 0.000 1.128 734 R HN 0.336 nan 8.270 nan 0.000 0.448 735 K N 0.299 120.675 120.400 -0.040 0.000 2.373 735 K HA 0.164 4.484 4.320 -0.001 0.000 0.200 735 K C -0.236 176.413 176.600 0.082 0.000 1.054 735 K CA 0.374 56.582 56.287 -0.131 0.000 1.065 735 K CB 1.117 33.276 32.500 -0.569 0.000 0.886 735 K HN 0.362 nan 8.250 nan 0.000 0.546 736 T N 1.568 116.227 114.554 0.176 0.000 2.928 736 T HA 0.280 4.630 4.350 -0.001 0.000 0.296 736 T C -1.546 173.287 174.700 0.222 0.000 1.000 736 T CA -0.666 61.595 62.100 0.268 0.000 0.989 736 T CB 1.875 70.925 68.868 0.304 0.000 1.005 736 T HN -0.076 nan 8.240 nan 0.000 0.442 737 L N 5.098 126.445 121.223 0.207 0.000 2.255 737 L HA 0.621 4.961 4.340 -0.001 0.000 0.289 737 L C -0.837 176.061 176.870 0.046 0.000 1.046 737 L CA -0.371 54.558 54.840 0.149 0.000 0.816 737 L CB 0.542 42.698 42.059 0.162 0.000 1.197 737 L HN 0.452 nan 8.230 nan 0.000 0.427 738 V N 6.916 126.825 119.914 -0.008 0.000 2.383 738 V HA 0.345 4.464 4.120 -0.001 0.000 0.275 738 V C 0.159 176.184 176.094 -0.115 0.000 1.036 738 V CA -0.470 61.806 62.300 -0.039 0.000 0.889 738 V CB 1.293 33.108 31.823 -0.014 0.000 0.985 738 V HN 0.563 nan 8.190 nan 0.000 0.459 739 L N 6.753 127.907 121.223 -0.114 0.000 2.276 739 L HA 0.527 4.866 4.340 -0.001 0.000 0.286 739 L C -0.381 176.403 176.870 -0.144 0.000 1.024 739 L CA -0.200 54.543 54.840 -0.162 0.000 0.826 739 L CB 0.979 42.936 42.059 -0.171 0.000 1.211 739 L HN 0.417 nan 8.230 nan 0.000 0.422 740 L N 2.913 124.054 121.223 -0.135 0.000 2.360 740 L HA 0.930 5.269 4.340 -0.001 0.000 0.271 740 L C 0.533 177.347 176.870 -0.093 0.000 1.057 740 L CA -0.476 54.328 54.840 -0.060 0.000 0.803 740 L CB 1.729 43.817 42.059 0.049 0.000 1.207 740 L HN 0.740 nan 8.230 nan 0.000 0.445 741 G N 0.560 109.327 108.800 -0.056 0.000 2.340 741 G HA2 0.438 4.398 3.960 -0.001 0.000 0.300 741 G HA3 0.438 4.398 3.960 -0.001 0.000 0.300 741 G C -1.539 173.285 174.900 -0.127 0.000 1.488 741 G CA -0.268 44.745 45.100 -0.145 0.000 0.878 741 G HN 0.769 nan 8.290 nan 0.000 0.618 742 A N -0.006 122.767 122.820 -0.078 0.000 2.445 742 A HA 0.580 4.900 4.320 -0.001 0.000 0.242 742 A C 0.345 177.849 177.584 -0.133 0.000 1.075 742 A CA -0.017 51.988 52.037 -0.053 0.000 0.777 742 A CB -0.171 18.845 19.000 0.027 0.000 1.013 742 A HN 0.883 nan 8.150 nan 0.000 0.493 743 H N 0.090 119.151 119.070 -0.014 0.000 3.004 743 H HA 0.347 4.904 4.556 0.002 0.000 0.316 743 H C 1.456 176.765 175.328 -0.032 0.000 1.014 743 H CA 1.614 57.643 56.048 -0.031 0.000 1.454 743 H CB 0.485 30.231 29.762 -0.027 0.000 1.472 743 H HN 1.248 nan 8.280 nan 0.000 0.571 744 G N 2.079 110.905 108.800 0.044 0.000 2.176 744 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.253 744 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.253 744 G C 1.135 176.029 174.900 -0.009 0.000 0.979 744 G CA 0.361 45.473 45.100 0.020 0.000 0.641 744 G HN 0.603 nan 8.290 nan 0.000 0.530 745 V N 0.265 120.148 119.914 -0.052 0.000 2.970 745 V HA 0.417 4.537 4.120 -0.001 0.000 0.260 745 V C 2.062 178.110 176.094 -0.075 0.000 1.100 745 V CA 3.119 65.369 62.300 -0.084 0.000 1.122 745 V CB -0.053 31.679 31.823 -0.152 0.000 0.721 745 V HN 2.135 nan 8.190 nan 0.000 0.483 746 G N -0.483 108.291 108.800 -0.043 0.000 2.227 746 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.168 746 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.168 746 G C 0.818 175.696 174.900 -0.037 0.000 1.006 746 G CA 0.269 45.375 45.100 0.010 0.000 0.684 746 G HN 0.405 nan 8.290 nan 0.000 0.489 747 R N 0.111 120.546 120.500 -0.107 0.000 2.120 747 R HA 0.022 4.361 4.340 -0.001 0.000 0.234 747 R C 2.695 178.902 176.300 -0.155 0.000 1.123 747 R CA 1.524 57.538 56.100 -0.144 0.000 0.975 747 R CB -0.186 30.011 30.300 -0.172 0.000 0.866 747 R HN 0.425 nan 8.270 nan 0.000 0.446 748 R N -0.556 119.837 120.500 -0.177 0.000 2.075 748 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 748 R C 2.125 178.264 176.300 -0.268 0.000 1.126 748 R CA 1.079 57.022 56.100 -0.262 0.000 0.963 748 R CB -0.307 29.808 30.300 -0.308 0.000 0.858 748 R HN 0.392 nan 8.270 nan 0.000 0.435 749 H N 0.634 119.629 119.070 -0.126 0.000 2.353 749 H HA -0.073 4.482 4.556 -0.001 0.000 0.300 749 H C 2.260 177.516 175.328 -0.120 0.000 1.090 749 H CA 1.235 57.217 56.048 -0.111 0.000 1.327 749 H CB 0.015 29.723 29.762 -0.091 0.000 1.383 749 H HN 0.125 nan 8.280 nan 0.000 0.508 750 I N 1.071 121.636 120.570 -0.009 0.000 2.179 750 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 750 I C 2.623 178.662 176.117 -0.131 0.000 1.088 750 I CA 1.155 62.410 61.300 -0.075 0.000 1.357 750 I CB -0.595 37.342 38.000 -0.104 0.000 1.051 750 I HN 0.209 nan 8.210 nan 0.000 0.409 751 K N 1.298 121.599 120.400 -0.165 0.000 2.002 751 K HA -0.263 4.057 4.320 -0.001 0.000 0.209 751 K C 1.942 178.435 176.600 -0.178 0.000 1.048 751 K CA 2.284 58.450 56.287 -0.201 0.000 0.930 751 K CB -0.201 32.162 32.500 -0.228 0.000 0.714 751 K HN 0.131 nan 8.250 nan 0.000 0.438 752 N N -0.344 118.254 118.700 -0.171 0.000 2.188 752 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 752 N C 1.391 176.852 175.510 -0.081 0.000 1.018 752 N CA 1.864 54.833 53.050 -0.134 0.000 0.858 752 N CB -0.131 38.268 38.487 -0.147 0.000 0.989 752 N HN 0.179 nan 8.380 nan 0.000 0.426 753 T N 0.485 114.999 114.554 -0.068 0.000 2.777 753 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 753 T C 1.829 176.494 174.700 -0.057 0.000 1.040 753 T CA 0.820 62.890 62.100 -0.050 0.000 1.141 753 T CB -0.233 68.615 68.868 -0.033 0.000 0.868 753 T HN 0.163 nan 8.240 nan 0.000 0.444 754 L N 0.223 121.395 121.223 -0.086 0.000 2.046 754 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 754 L C 2.381 179.299 176.870 0.080 0.000 1.077 754 L CA 1.274 56.073 54.840 -0.069 0.000 0.747 754 L CB -0.508 41.297 42.059 -0.422 0.000 0.896 754 L HN 0.283 nan 8.230 nan 0.000 0.432 755 I N -0.983 119.606 120.570 0.032 0.000 2.252 755 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 755 I C 2.457 178.630 176.117 0.093 0.000 1.102 755 I CA 1.310 62.698 61.300 0.147 0.000 1.385 755 I CB -0.477 37.581 38.000 0.097 0.000 1.064 755 I HN 0.202 nan 8.210 nan 0.000 0.414 756 T N 0.393 114.956 114.554 0.015 0.000 2.788 756 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 756 T C 1.955 176.622 174.700 -0.054 0.000 1.044 756 T CA 1.365 63.457 62.100 -0.013 0.000 1.139 756 T CB -0.127 68.723 68.868 -0.030 0.000 0.867 756 T HN 0.253 nan 8.240 nan 0.000 0.454 757 K N 0.149 120.469 120.400 -0.132 0.000 2.025 757 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 757 K C 0.459 176.795 176.600 -0.440 0.000 1.049 757 K CA 0.976 57.043 56.287 -0.367 0.000 0.933 757 K CB 0.167 32.301 32.500 -0.609 0.000 0.714 757 K HN 0.406 nan 8.250 nan 0.000 0.438 758 H N -0.375 118.792 119.070 0.161 0.000 2.336 758 H HA 0.170 4.726 4.556 -0.001 0.000 0.230 758 H C -2.220 173.205 175.328 0.162 0.000 1.426 758 H CA -1.851 54.295 56.048 0.165 0.000 1.359 758 H CB 1.157 31.061 29.762 0.236 0.000 1.555 758 H HN 0.242 nan 8.280 nan 0.000 0.512 759 P HA -0.087 nan 4.420 nan 0.000 0.233 759 P C 0.831 178.198 177.300 0.111 0.000 1.167 759 P CA 0.792 63.976 63.100 0.140 0.000 0.770 759 P CB 0.371 32.122 31.700 0.085 0.000 0.837 760 D N -1.264 119.195 120.400 0.098 0.000 2.340 760 D HA -0.034 4.605 4.640 -0.001 0.000 0.220 760 D C 1.691 177.998 176.300 0.012 0.000 1.039 760 D CA 0.115 54.148 54.000 0.056 0.000 0.866 760 D CB -0.296 40.533 40.800 0.049 0.000 0.913 760 D HN 0.045 nan 8.370 nan 0.000 0.523 761 R N -0.875 119.607 120.500 -0.030 0.000 2.320 761 R HA 0.305 4.645 4.340 -0.001 0.000 0.193 761 R C -0.240 175.825 176.300 -0.392 0.000 0.885 761 R CA 0.116 56.044 56.100 -0.286 0.000 1.085 761 R CB -0.277 29.687 30.300 -0.560 0.000 1.253 761 R HN 0.120 nan 8.270 nan 0.000 0.636 762 F N 0.126 120.143 119.950 0.112 0.000 2.538 762 F HA 0.886 5.413 4.527 -0.000 0.000 0.325 762 F C 0.363 176.224 175.800 0.102 0.000 1.066 762 F CA -0.602 57.459 58.000 0.102 0.000 0.946 762 F CB 2.425 41.487 39.000 0.103 0.000 1.199 762 F HN 0.344 nan 8.300 nan 0.000 0.473 763 A N 1.307 124.316 122.820 0.314 0.000 2.587 763 A HA 0.668 4.988 4.320 -0.001 0.000 0.293 763 A C -2.466 175.255 177.584 0.228 0.000 1.087 763 A CA -0.626 51.542 52.037 0.219 0.000 0.692 763 A CB 1.325 20.411 19.000 0.145 0.000 1.291 763 A HN 0.697 nan 8.150 nan 0.000 0.407 764 Y N 2.689 123.017 120.300 0.046 0.000 2.335 764 Y HA 0.632 5.181 4.550 -0.001 0.000 0.338 764 Y C -2.369 173.531 175.900 -0.001 0.000 0.977 764 Y CA -2.657 55.449 58.100 0.010 0.000 1.114 764 Y CB 1.852 40.299 38.460 -0.022 0.000 1.182 764 Y HN 0.480 nan 8.280 nan 0.000 0.463 765 P HA 0.171 nan 4.420 nan 0.000 0.275 765 P C -0.098 176.756 177.300 -0.742 0.000 1.276 765 P CA 0.037 62.855 63.100 -0.471 0.000 0.782 765 P CB 0.528 32.034 31.700 -0.324 0.000 0.851 766 I N 2.772 123.099 120.570 -0.405 0.000 2.836 766 I HA 0.344 4.514 4.170 -0.001 0.000 0.285 766 I C -2.425 173.618 176.117 -0.124 0.000 1.174 766 I CA -2.426 58.681 61.300 -0.322 0.000 1.405 766 I CB -0.206 37.620 38.000 -0.289 0.000 1.385 766 I HN 0.108 nan 8.210 nan 0.000 0.594 767 P HA 0.267 nan 4.420 nan 0.000 0.278 767 P C -1.058 176.424 177.300 0.303 0.000 1.258 767 P CA -0.180 63.049 63.100 0.215 0.000 0.811 767 P CB 0.481 32.393 31.700 0.353 0.000 1.063 768 H N -0.609 118.622 119.070 0.268 0.000 2.483 768 H HA 0.489 5.045 4.556 -0.001 0.000 0.338 768 H C -0.146 175.248 175.328 0.110 0.000 1.152 768 H CA 0.101 56.279 56.048 0.216 0.000 1.264 768 H CB 1.594 31.519 29.762 0.271 0.000 1.510 768 H HN 0.303 nan 8.280 nan 0.000 0.530 769 T N -0.105 114.439 114.554 -0.017 0.000 2.894 769 T HA 0.104 4.454 4.350 -0.001 0.000 0.309 769 T C 0.756 175.350 174.700 -0.178 0.000 1.208 769 T CA -0.505 61.411 62.100 -0.306 0.000 1.016 769 T CB 1.148 69.567 68.868 -0.749 0.000 1.192 769 T HN 0.737 nan 8.240 nan 0.000 0.491 770 T N 0.488 114.917 114.554 -0.209 0.000 3.086 770 T HA 0.267 4.616 4.350 -0.001 0.000 0.250 770 T C 0.770 175.443 174.700 -0.045 0.000 1.074 770 T CA -0.279 61.791 62.100 -0.050 0.000 0.988 770 T CB -0.125 68.747 68.868 0.007 0.000 0.988 770 T HN 0.539 nan 8.240 nan 0.000 0.530 771 R N 3.141 123.556 120.500 -0.142 0.000 2.401 771 R HA 0.235 4.574 4.340 -0.001 0.000 0.299 771 R C -2.367 173.986 176.300 0.090 0.000 1.064 771 R CA -1.774 54.294 56.100 -0.053 0.000 1.000 771 R CB 0.267 30.500 30.300 -0.110 0.000 0.973 771 R HN 0.149 nan 8.270 nan 0.000 0.438 772 P HA 0.008 nan 4.420 nan 0.000 0.262 772 P C -2.375 174.865 177.300 -0.100 0.000 1.182 772 P CA -0.721 62.365 63.100 -0.023 0.000 0.761 772 P CB 0.225 31.904 31.700 -0.035 0.000 0.795 778 E N 1.692 121.936 120.200 0.073 0.000 7.199 778 E HA -0.157 4.192 4.350 -0.001 0.000 0.263 778 E C -0.574 176.130 176.600 0.174 0.000 1.009 778 E CA 0.373 56.825 56.400 0.087 0.000 1.473 778 E CB -0.793 28.940 29.700 0.056 0.000 0.927 778 E HN 0.160 nan 8.360 nan 0.000 0.276 779 N N 1.283 120.095 118.700 0.186 0.000 2.440 779 N HA 0.263 5.002 4.740 -0.001 0.000 0.265 779 N C 1.065 176.587 175.510 0.020 0.000 1.239 779 N CA 2.044 55.242 53.050 0.248 0.000 0.909 779 N CB 0.657 39.304 38.487 0.266 0.000 1.066 779 N HN 0.726 nan 8.380 nan 0.000 0.474 780 G N 2.430 111.049 108.800 -0.301 0.000 2.176 780 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.232 780 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.232 780 G C 0.863 175.527 174.900 -0.393 0.000 0.986 780 G CA 0.551 45.261 45.100 -0.651 0.000 0.643 780 G HN 0.653 nan 8.290 nan 0.000 0.522 781 K N 0.020 120.294 120.400 -0.209 0.000 2.054 781 K HA 0.173 4.492 4.320 -0.001 0.000 0.207 781 K C 2.016 178.510 176.600 -0.176 0.000 1.031 781 K CA 1.316 57.528 56.287 -0.124 0.000 0.952 781 K CB -0.088 32.398 32.500 -0.022 0.000 0.775 781 K HN 0.364 nan 8.250 nan 0.000 0.447 782 N N -2.092 116.504 118.700 -0.173 0.000 2.332 782 N HA 0.122 4.862 4.740 -0.001 0.000 0.190 782 N C -0.841 174.268 175.510 -0.669 0.000 1.117 782 N CA -0.111 52.740 53.050 -0.332 0.000 0.883 782 N CB 0.894 39.244 38.487 -0.227 0.000 1.089 782 N HN 0.023 nan 8.380 nan 0.000 0.480 783 Y N -1.021 119.088 120.300 -0.318 0.000 2.597 783 Y HA 0.368 4.918 4.550 -0.000 0.000 0.340 783 Y C -1.333 174.097 175.900 -0.783 0.000 1.097 783 Y CA -1.099 56.676 58.100 -0.541 0.000 1.037 783 Y CB 1.184 39.194 38.460 -0.750 0.000 1.305 783 Y HN -0.156 nan 8.280 nan 0.000 0.463 784 Y N 1.418 121.435 120.300 -0.471 0.000 2.330 784 Y HA 0.468 5.017 4.550 -0.001 0.000 0.336 784 Y C -0.886 174.686 175.900 -0.547 0.000 1.036 784 Y CA -0.741 57.037 58.100 -0.537 0.000 1.125 784 Y CB 0.855 38.697 38.460 -1.030 0.000 1.194 784 Y HN 0.357 nan 8.280 nan 0.000 0.469 785 F N 3.537 123.544 119.950 0.094 0.000 2.410 785 F HA 0.559 5.085 4.527 -0.002 0.000 0.349 785 F C -0.030 175.831 175.800 0.101 0.000 1.117 785 F CA -0.889 57.152 58.000 0.068 0.000 1.104 785 F CB 1.055 40.076 39.000 0.035 0.000 1.122 785 F HN 0.185 nan 8.300 nan 0.000 0.483 786 V N -0.238 119.816 119.914 0.234 0.000 3.007 786 V HA 0.753 4.873 4.120 -0.001 0.000 0.311 786 V C -0.241 175.929 176.094 0.127 0.000 1.120 786 V CA -1.143 61.272 62.300 0.191 0.000 0.980 786 V CB 1.329 33.297 31.823 0.242 0.000 1.033 786 V HN 0.757 nan 8.190 nan 0.000 0.429 787 S N 0.772 116.531 115.700 0.098 0.000 2.593 787 S HA 0.231 4.701 4.470 -0.001 0.000 0.269 787 S C 0.954 175.594 174.600 0.066 0.000 1.334 787 S CA 0.853 59.101 58.200 0.080 0.000 1.015 787 S CB 0.473 63.712 63.200 0.066 0.000 0.912 787 S HN 1.257 nan 8.310 nan 0.000 0.541 788 H N 1.169 120.231 119.070 -0.013 0.000 2.319 788 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 788 H C 1.212 176.513 175.328 -0.045 0.000 1.092 788 H CA 2.607 58.631 56.048 -0.039 0.000 1.302 788 H CB -0.311 29.428 29.762 -0.038 0.000 1.373 788 H HN 0.742 nan 8.280 nan 0.000 0.497 789 D N -0.124 120.300 120.400 0.039 0.000 2.144 789 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 789 D C 2.173 178.430 176.300 -0.072 0.000 0.984 789 D CA 1.221 55.208 54.000 -0.022 0.000 0.834 789 D CB -0.375 40.445 40.800 0.034 0.000 0.955 789 D HN 0.584 nan 8.370 nan 0.000 0.465 790 Q N -0.225 119.553 119.800 -0.037 0.000 2.079 790 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 790 Q C 2.182 178.145 176.000 -0.061 0.000 0.974 790 Q CA 0.824 56.611 55.803 -0.026 0.000 0.840 790 Q CB -0.042 28.707 28.738 0.019 0.000 0.898 790 Q HN 0.216 nan 8.270 nan 0.000 0.430 791 M N -0.481 119.052 119.600 -0.111 0.000 2.117 791 M HA -0.186 4.294 4.480 -0.001 0.000 0.262 791 M C 1.733 177.830 176.300 -0.337 0.000 1.065 791 M CA 1.235 56.412 55.300 -0.205 0.000 1.114 791 M CB 0.073 32.508 32.600 -0.275 0.000 1.361 791 M HN 0.308 nan 8.290 nan 0.000 0.408 792 M N -0.147 119.230 119.600 -0.371 0.000 2.117 792 M HA -0.243 4.236 4.480 -0.001 0.000 0.262 792 M C 2.156 178.324 176.300 -0.220 0.000 1.065 792 M CA 1.853 56.938 55.300 -0.358 0.000 1.114 792 M CB -1.582 30.800 32.600 -0.362 0.000 1.361 792 M HN 0.500 nan 8.290 nan 0.000 0.408 793 Q N 0.464 120.177 119.800 -0.145 0.000 2.084 793 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 793 Q C 1.302 177.264 176.000 -0.064 0.000 0.978 793 Q CA 1.798 57.551 55.803 -0.083 0.000 0.844 793 Q CB 0.102 28.809 28.738 -0.050 0.000 0.898 793 Q HN 0.398 nan 8.270 nan 0.000 0.426 794 D N 0.372 120.744 120.400 -0.046 0.000 2.144 794 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 794 D C 1.902 178.230 176.300 0.046 0.000 0.978 794 D CA 0.956 54.975 54.000 0.032 0.000 0.833 794 D CB -0.134 40.754 40.800 0.147 0.000 0.961 794 D HN 0.361 nan 8.370 nan 0.000 0.470 795 I N 1.195 121.703 120.570 -0.103 0.000 2.179 795 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 795 I C 2.429 178.474 176.117 -0.121 0.000 1.088 795 I CA 1.288 62.461 61.300 -0.212 0.000 1.357 795 I CB -0.284 37.336 38.000 -0.632 0.000 1.051 795 I HN 0.018 nan 8.210 nan 0.000 0.409 796 S N 0.222 115.850 115.700 -0.119 0.000 2.419 796 S HA -0.175 4.295 4.470 -0.001 0.000 0.233 796 S C 1.315 175.900 174.600 -0.023 0.000 1.016 796 S CA 1.276 59.437 58.200 -0.065 0.000 0.974 796 S CB -0.834 62.327 63.200 -0.065 0.000 0.786 796 S HN 0.537 nan 8.310 nan 0.000 0.492 797 N N 1.622 120.314 118.700 -0.014 0.000 2.313 797 N HA 0.203 4.942 4.740 -0.001 0.000 0.207 797 N C -0.818 174.707 175.510 0.024 0.000 1.141 797 N CA -0.002 53.051 53.050 0.005 0.000 0.830 797 N CB -0.144 38.344 38.487 0.000 0.000 1.008 797 N HN 0.397 nan 8.380 nan 0.000 0.481 798 N N 0.966 119.688 118.700 0.037 0.000 2.727 798 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 798 N C -0.240 175.313 175.510 0.070 0.000 1.048 798 N CA 0.631 53.721 53.050 0.067 0.000 0.714 798 N CB -1.101 37.423 38.487 0.063 0.000 0.959 798 N HN 0.534 nan 8.380 nan 0.000 0.544 799 E N -1.328 118.919 120.200 0.077 0.000 2.479 799 E HA 0.023 4.373 4.350 -0.001 0.000 0.193 799 E C -0.410 176.126 176.600 -0.107 0.000 1.049 799 E CA 0.349 56.745 56.400 -0.006 0.000 0.870 799 E CB 0.273 29.942 29.700 -0.051 0.000 0.944 799 E HN 0.458 nan 8.360 nan 0.000 0.492 800 Y N 0.069 120.345 120.300 -0.041 0.000 2.409 800 Y HA 0.101 4.652 4.550 0.000 0.000 0.339 800 Y C 0.689 176.612 175.900 0.038 0.000 1.033 800 Y CA -0.640 57.456 58.100 -0.006 0.000 1.094 800 Y CB 1.495 39.975 38.460 0.034 0.000 1.210 800 Y HN -0.101 nan 8.280 nan 0.000 0.456 801 L N 1.637 122.920 121.223 0.100 0.000 2.102 801 L HA 0.131 4.471 4.340 -0.001 0.000 0.202 801 L C 0.296 177.213 176.870 0.078 0.000 1.076 801 L CA 1.451 56.301 54.840 0.016 0.000 0.761 801 L CB -0.085 41.912 42.059 -0.104 0.000 0.921 801 L HN 0.771 nan 8.230 nan 0.000 0.444 802 E N -1.789 118.504 120.200 0.155 0.000 2.408 802 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 802 E C -1.624 175.115 176.600 0.232 0.000 0.935 802 E CA -0.876 55.560 56.400 0.060 0.000 0.775 802 E CB 1.725 31.431 29.700 0.010 0.000 1.277 802 E HN 0.151 nan 8.360 nan 0.000 0.455 803 Y N -1.492 118.849 120.300 0.068 0.000 2.604 803 Y HA 0.782 5.331 4.550 -0.002 0.000 0.331 803 Y C -0.637 175.292 175.900 0.049 0.000 1.158 803 Y CA -0.625 57.503 58.100 0.047 0.000 1.056 803 Y CB 1.454 39.863 38.460 -0.084 0.000 1.330 803 Y HN 0.902 nan 8.280 nan 0.000 0.457 804 G N 0.295 109.244 108.800 0.249 0.000 2.608 804 G HA2 0.577 4.536 3.960 -0.001 0.000 0.291 804 G HA3 0.577 4.536 3.960 -0.001 0.000 0.291 804 G C -1.772 173.277 174.900 0.249 0.000 1.425 804 G CA -0.662 44.548 45.100 0.183 0.000 0.787 804 G HN 1.241 nan 8.290 nan 0.000 0.484 805 S N -1.250 114.576 115.700 0.211 0.000 2.537 805 S HA 0.787 5.256 4.470 -0.001 0.000 0.301 805 S C -0.949 173.823 174.600 0.288 0.000 1.092 805 S CA -0.733 57.611 58.200 0.240 0.000 1.048 805 S CB 2.066 65.360 63.200 0.158 0.000 1.053 805 S HN 1.259 nan 8.310 nan 0.000 0.501 806 H N 0.638 119.836 119.070 0.212 0.000 3.179 806 H HA 0.317 4.873 4.556 -0.000 0.000 0.331 806 H C -1.057 174.367 175.328 0.160 0.000 1.013 806 H CA -0.093 56.048 56.048 0.155 0.000 1.430 806 H CB 0.580 30.402 29.762 0.099 0.000 1.895 806 H HN 0.757 nan 8.280 nan 0.000 0.468 807 E N 4.742 124.737 120.200 -0.342 0.000 2.230 807 E HA -0.248 4.101 4.350 -0.001 0.000 0.206 807 E C -0.336 176.218 176.600 -0.076 0.000 1.309 807 E CA 1.235 57.482 56.400 -0.256 0.000 0.697 807 E CB -1.331 28.157 29.700 -0.353 0.000 1.146 807 E HN 1.026 nan 8.360 nan 0.000 0.363 808 D N -3.826 116.553 120.400 -0.035 0.000 2.978 808 D HA -0.248 4.392 4.640 -0.001 0.000 0.205 808 D C 0.334 176.636 176.300 0.003 0.000 1.093 808 D CA 1.697 55.686 54.000 -0.019 0.000 1.006 808 D CB -0.953 39.824 40.800 -0.038 0.000 1.116 808 D HN 0.554 nan 8.370 nan 0.000 0.419 809 A N -0.177 122.670 122.820 0.045 0.000 2.354 809 A HA 0.768 5.088 4.320 -0.001 0.000 0.321 809 A C 0.088 177.709 177.584 0.061 0.000 1.125 809 A CA -0.528 51.520 52.037 0.018 0.000 0.799 809 A CB 1.563 20.539 19.000 -0.040 0.000 1.293 809 A HN 0.029 nan 8.150 nan 0.000 0.452 810 M N 0.539 120.102 119.600 -0.062 0.000 2.508 810 M HA 0.513 4.992 4.480 -0.001 0.000 0.327 810 M C -1.698 174.484 176.300 -0.197 0.000 1.160 810 M CA -0.096 55.205 55.300 0.002 0.000 0.980 810 M CB 1.327 33.925 32.600 -0.003 0.000 1.693 810 M HN 0.685 nan 8.290 nan 0.000 0.452 811 Y N -0.577 119.782 120.300 0.099 0.000 2.524 811 Y HA 0.765 5.314 4.550 -0.002 0.000 0.347 811 Y C 0.415 176.423 175.900 0.179 0.000 1.005 811 Y CA -0.729 57.455 58.100 0.140 0.000 1.025 811 Y CB 2.696 41.244 38.460 0.145 0.000 1.275 811 Y HN 0.809 nan 8.280 nan 0.000 0.460 812 G N 0.116 109.164 108.800 0.414 0.000 2.673 812 G HA2 0.507 4.466 3.960 -0.001 0.000 0.292 812 G HA3 0.507 4.466 3.960 -0.001 0.000 0.292 812 G C -1.732 173.464 174.900 0.493 0.000 1.450 812 G CA -0.922 44.456 45.100 0.465 0.000 0.837 812 G HN 0.358 nan 8.290 nan 0.000 0.505 813 T N 1.206 115.978 114.554 0.364 0.000 2.756 813 T HA 0.427 4.776 4.350 -0.001 0.000 0.290 813 T C 0.154 174.793 174.700 -0.102 0.000 0.985 813 T CA -0.341 61.831 62.100 0.121 0.000 0.955 813 T CB 1.324 70.206 68.868 0.024 0.000 0.930 813 T HN 0.478 nan 8.240 nan 0.000 0.451 814 K N 3.112 123.290 120.400 -0.370 0.000 2.174 814 K HA 0.370 4.690 4.320 -0.001 0.000 0.275 814 K C 1.148 177.515 176.600 -0.390 0.000 1.015 814 K CA -0.601 55.227 56.287 -0.765 0.000 0.933 814 K CB 0.654 32.540 32.500 -1.022 0.000 1.025 814 K HN 0.497 nan 8.250 nan 0.000 0.463 815 L N 2.411 123.434 121.223 -0.334 0.000 2.079 815 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 815 L C 2.063 178.888 176.870 -0.075 0.000 1.081 815 L CA 1.129 55.857 54.840 -0.187 0.000 0.752 815 L CB -0.339 41.694 42.059 -0.043 0.000 0.896 815 L HN 0.747 nan 8.230 nan 0.000 0.433 816 E N 0.192 120.312 120.200 -0.133 0.000 2.118 816 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 816 E C 1.976 178.522 176.600 -0.091 0.000 0.992 816 E CA 1.932 58.276 56.400 -0.093 0.000 0.804 816 E CB -0.162 29.450 29.700 -0.147 0.000 0.741 816 E HN 0.341 nan 8.360 nan 0.000 0.458 817 T N 0.408 114.890 114.554 -0.121 0.000 2.788 817 T HA -0.085 4.265 4.350 -0.001 0.000 0.268 817 T C 1.886 176.528 174.700 -0.096 0.000 1.044 817 T CA 1.408 63.466 62.100 -0.069 0.000 1.139 817 T CB -0.228 68.632 68.868 -0.014 0.000 0.867 817 T HN 0.182 nan 8.240 nan 0.000 0.454 818 I N 0.707 121.193 120.570 -0.141 0.000 2.252 818 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 818 I C 2.768 178.701 176.117 -0.306 0.000 1.102 818 I CA 1.165 62.324 61.300 -0.236 0.000 1.385 818 I CB -0.354 37.507 38.000 -0.231 0.000 1.064 818 I HN 0.120 nan 8.210 nan 0.000 0.414 819 R N 1.093 121.557 120.500 -0.059 0.000 2.105 819 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 819 R C 2.271 178.569 176.300 -0.003 0.000 1.135 819 R CA 1.340 57.453 56.100 0.022 0.000 0.967 819 R CB -0.315 30.030 30.300 0.075 0.000 0.861 819 R HN 0.379 nan 8.270 nan 0.000 0.442 820 K N 0.481 120.866 120.400 -0.024 0.000 2.057 820 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 820 K C 2.093 178.703 176.600 0.017 0.000 1.049 820 K CA 1.296 57.586 56.287 0.004 0.000 0.931 820 K CB -0.155 32.350 32.500 0.009 0.000 0.714 820 K HN 0.172 nan 8.250 nan 0.000 0.440 821 I N 0.304 120.857 120.570 -0.028 0.000 2.179 821 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 821 I C 2.103 178.291 176.117 0.118 0.000 1.088 821 I CA 1.502 62.812 61.300 0.016 0.000 1.357 821 I CB -0.403 37.578 38.000 -0.033 0.000 1.051 821 I HN 0.293 nan 8.210 nan 0.000 0.409 822 H N 0.308 119.435 119.070 0.096 0.000 2.387 822 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 822 H C 1.985 177.351 175.328 0.063 0.000 1.090 822 H CA 1.036 57.142 56.048 0.096 0.000 1.332 822 H CB 0.038 29.860 29.762 0.100 0.000 1.386 822 H HN 0.385 nan 8.280 nan 0.000 0.516 823 E N 0.705 121.006 120.200 0.167 0.000 2.265 823 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 823 E C 1.516 178.157 176.600 0.068 0.000 0.996 823 E CA 0.652 57.106 56.400 0.091 0.000 0.832 823 E CB 0.087 29.823 29.700 0.060 0.000 0.756 823 E HN 0.607 nan 8.360 nan 0.000 0.491 824 Q N -0.696 119.153 119.800 0.081 0.000 2.360 824 Q HA 0.097 4.437 4.340 -0.001 0.000 0.202 824 Q C 0.802 176.839 176.000 0.062 0.000 0.915 824 Q CA 0.337 56.177 55.803 0.062 0.000 0.943 824 Q CB 0.951 29.726 28.738 0.063 0.000 1.064 824 Q HN 0.354 nan 8.270 nan 0.000 0.511 825 G N 1.087 109.937 108.800 0.083 0.000 2.147 825 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 825 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 825 G C -0.092 174.902 174.900 0.157 0.000 1.005 825 G CA 0.029 45.166 45.100 0.061 0.000 0.713 825 G HN 0.236 nan 8.290 nan 0.000 0.515 826 L N -0.365 120.972 121.223 0.190 0.000 2.352 826 L HA 0.681 5.021 4.340 -0.001 0.000 0.269 826 L C 0.878 177.883 176.870 0.227 0.000 1.034 826 L CA -1.325 53.622 54.840 0.178 0.000 0.806 826 L CB 1.478 43.616 42.059 0.133 0.000 1.244 826 L HN 0.020 nan 8.230 nan 0.000 0.447 827 I N 1.642 122.276 120.570 0.107 0.000 2.325 827 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 827 I C 0.367 176.662 176.117 0.297 0.000 1.019 827 I CA -0.235 61.155 61.300 0.149 0.000 1.302 827 I CB 1.501 39.500 38.000 -0.002 0.000 1.401 827 I HN 0.600 nan 8.210 nan 0.000 0.485 828 A N 8.017 131.026 122.820 0.316 0.000 2.366 828 A HA 0.554 4.874 4.320 -0.001 0.000 0.272 828 A C -0.299 177.423 177.584 0.229 0.000 1.135 828 A CA -0.320 51.854 52.037 0.229 0.000 0.804 828 A CB 0.143 19.214 19.000 0.119 0.000 1.064 828 A HN 0.516 nan 8.150 nan 0.000 0.499 829 I N 3.108 123.802 120.570 0.207 0.000 2.336 829 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 829 I C -0.329 175.883 176.117 0.160 0.000 0.991 829 I CA -0.490 60.893 61.300 0.138 0.000 1.227 829 I CB 0.801 38.825 38.000 0.041 0.000 1.366 829 I HN 0.488 nan 8.210 nan 0.000 0.466 830 L N 6.159 127.435 121.223 0.089 0.000 2.372 830 L HA 0.325 4.664 4.340 -0.001 0.000 0.273 830 L C -0.591 176.291 176.870 0.020 0.000 0.989 830 L CA -0.722 54.167 54.840 0.082 0.000 0.841 830 L CB 1.660 43.736 42.059 0.028 0.000 1.225 830 L HN 0.525 nan 8.230 nan 0.000 0.414 831 D N 4.399 124.814 120.400 0.024 0.000 2.441 831 D HA 0.353 4.992 4.640 -0.001 0.000 0.221 831 D C -0.135 176.140 176.300 -0.041 0.000 1.156 831 D CA -0.255 53.714 54.000 -0.052 0.000 0.896 831 D CB 1.257 41.998 40.800 -0.098 0.000 1.028 831 D HN 0.182 nan 8.370 nan 0.000 0.509 832 V N -1.111 118.765 119.914 -0.063 0.000 3.158 832 V HA 0.601 4.721 4.120 -0.001 0.000 0.311 832 V C -0.058 175.976 176.094 -0.100 0.000 1.181 832 V CA -1.270 60.993 62.300 -0.061 0.000 1.054 832 V CB 1.679 33.471 31.823 -0.051 0.000 1.085 832 V HN 0.299 nan 8.190 nan 0.000 0.446 833 E N 1.112 121.253 120.200 -0.098 0.000 2.349 833 E HA 0.318 4.668 4.350 -0.001 0.000 0.262 833 E C -1.977 174.503 176.600 -0.200 0.000 1.088 833 E CA -1.633 54.684 56.400 -0.137 0.000 0.899 833 E CB 1.366 31.007 29.700 -0.098 0.000 1.044 833 E HN 0.548 nan 8.360 nan 0.000 0.420 834 P HA -0.187 nan 4.420 nan 0.000 0.218 834 P C 0.832 177.918 177.300 -0.357 0.000 1.146 834 P CA 1.166 64.002 63.100 -0.441 0.000 0.813 834 P CB 0.262 31.341 31.700 -1.035 0.000 0.778 835 Q N -0.429 119.199 119.800 -0.286 0.000 2.181 835 Q HA -0.124 4.216 4.340 -0.001 0.000 0.205 835 Q C 2.201 178.112 176.000 -0.149 0.000 0.980 835 Q CA 1.815 57.505 55.803 -0.188 0.000 0.862 835 Q CB -1.442 27.214 28.738 -0.137 0.000 0.905 835 Q HN 0.220 nan 8.270 nan 0.000 0.429 836 A N -0.018 122.717 122.820 -0.142 0.000 2.070 836 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 836 A C 1.857 179.382 177.584 -0.099 0.000 1.159 836 A CA 0.879 52.851 52.037 -0.108 0.000 0.656 836 A CB -0.570 18.371 19.000 -0.098 0.000 0.800 836 A HN 0.383 nan 8.150 nan 0.000 0.453 837 L N -0.837 120.312 121.223 -0.125 0.000 2.275 837 L HA -0.177 4.163 4.340 -0.001 0.000 0.215 837 L C 2.349 179.186 176.870 -0.054 0.000 1.119 837 L CA 1.158 55.943 54.840 -0.092 0.000 0.790 837 L CB -0.386 41.576 42.059 -0.161 0.000 0.919 837 L HN 0.406 nan 8.230 nan 0.000 0.443 838 K N -0.380 119.976 120.400 -0.073 0.000 2.063 838 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 838 K C 1.953 178.574 176.600 0.035 0.000 1.048 838 K CA 1.210 57.487 56.287 -0.015 0.000 0.928 838 K CB -0.129 32.359 32.500 -0.020 0.000 0.713 838 K HN 0.157 nan 8.250 nan 0.000 0.442 839 V N 1.048 120.974 119.914 0.020 0.000 2.825 839 V HA -0.062 4.057 4.120 -0.001 0.000 0.246 839 V C 1.940 178.087 176.094 0.087 0.000 1.068 839 V CA 0.890 63.222 62.300 0.053 0.000 1.088 839 V CB -0.115 31.715 31.823 0.010 0.000 0.733 839 V HN 0.225 nan 8.190 nan 0.000 0.468 840 L N -0.458 120.773 121.223 0.014 0.000 2.240 840 L HA 0.049 4.388 4.340 -0.001 0.000 0.211 840 L C 1.447 178.453 176.870 0.227 0.000 1.106 840 L CA 0.766 55.637 54.840 0.052 0.000 0.793 840 L CB -0.236 41.800 42.059 -0.038 0.000 0.927 840 L HN 0.152 nan 8.230 nan 0.000 0.446 841 R N 1.243 121.844 120.500 0.168 0.000 4.154 841 R HA 0.062 4.402 4.340 -0.001 0.000 0.186 841 R C -0.232 176.176 176.300 0.179 0.000 1.750 841 R CA 0.074 56.282 56.100 0.181 0.000 1.431 841 R CB -0.494 29.913 30.300 0.179 0.000 1.383 841 R HN 0.262 nan 8.270 nan 0.000 0.788 842 T N -4.412 110.264 114.554 0.204 0.000 2.841 842 T HA 0.436 4.785 4.350 -0.001 0.000 0.296 842 T C 1.045 175.793 174.700 0.081 0.000 1.166 842 T CA -0.510 61.670 62.100 0.135 0.000 1.007 842 T CB 1.789 70.737 68.868 0.134 0.000 1.253 842 T HN 0.087 nan 8.240 nan 0.000 0.511 843 A N 0.176 123.007 122.820 0.019 0.000 1.940 843 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 843 A C 2.128 179.658 177.584 -0.090 0.000 1.176 843 A CA 2.170 54.196 52.037 -0.019 0.000 0.631 843 A CB -1.180 17.804 19.000 -0.027 0.000 0.814 843 A HN 1.026 nan 8.150 nan 0.000 0.446 844 E N -1.143 118.938 120.200 -0.198 0.000 2.085 844 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 844 E C 1.339 177.649 176.600 -0.483 0.000 0.994 844 E CA 1.687 57.824 56.400 -0.440 0.000 0.801 844 E CB -0.189 29.056 29.700 -0.758 0.000 0.743 844 E HN 0.726 nan 8.360 nan 0.000 0.453 845 F N -0.455 119.543 119.950 0.079 0.000 2.717 845 F HA 0.397 4.924 4.527 0.000 0.000 0.295 845 F C 0.938 176.764 175.800 0.043 0.000 1.117 845 F CA 0.091 58.171 58.000 0.132 0.000 1.361 845 F CB 0.335 39.440 39.000 0.176 0.000 1.112 845 F HN -0.046 nan 8.300 nan 0.000 0.594 846 A N 1.682 124.593 122.820 0.152 0.000 2.154 846 A HA -0.201 4.119 4.320 -0.001 0.000 0.274 846 A C -2.436 175.234 177.584 0.144 0.000 1.373 846 A CA -0.142 51.956 52.037 0.102 0.000 0.751 846 A CB -1.986 17.025 19.000 0.019 0.000 1.149 846 A HN 0.179 nan 8.150 nan 0.000 0.337 847 P HA 0.456 nan 4.420 nan 0.000 0.278 847 P C -0.531 176.919 177.300 0.250 0.000 1.238 847 P CA -0.197 63.025 63.100 0.202 0.000 0.794 847 P CB 0.800 32.604 31.700 0.174 0.000 0.955 848 F N 3.926 123.921 119.950 0.074 0.000 2.402 848 F HA 0.345 4.872 4.527 -0.000 0.000 0.355 848 F C -1.131 174.708 175.800 0.064 0.000 1.123 848 F CA -1.460 56.578 58.000 0.062 0.000 1.021 848 F CB 0.796 39.823 39.000 0.046 0.000 1.160 848 F HN -0.040 nan 8.300 nan 0.000 0.451 849 V N 7.289 127.130 119.914 -0.122 0.000 2.350 849 V HA 0.431 4.550 4.120 -0.001 0.000 0.276 849 V C -0.465 175.425 176.094 -0.341 0.000 1.028 849 V CA -0.709 61.498 62.300 -0.155 0.000 0.860 849 V CB 1.109 32.982 31.823 0.083 0.000 0.990 849 V HN 0.555 nan 8.190 nan 0.000 0.453 850 V N 5.768 125.433 119.914 -0.415 0.000 2.448 850 V HA 0.420 4.540 4.120 -0.001 0.000 0.295 850 V C -0.472 175.426 176.094 -0.327 0.000 1.025 850 V CA -0.639 61.407 62.300 -0.424 0.000 0.859 850 V CB 1.672 33.187 31.823 -0.513 0.000 0.988 850 V HN 0.694 nan 8.190 nan 0.000 0.431 851 F N 6.406 125.996 119.950 -0.601 0.000 2.411 851 F HA 0.561 5.087 4.527 -0.001 0.000 0.355 851 F C -0.084 175.460 175.800 -0.427 0.000 1.117 851 F CA -1.094 56.474 58.000 -0.718 0.000 1.139 851 F CB 0.663 38.801 39.000 -1.437 0.000 1.120 851 F HN 0.264 nan 8.300 nan 0.000 0.493 852 I N 7.011 127.048 120.570 -0.888 0.000 2.291 852 I HA 0.310 4.480 4.170 -0.001 0.000 0.290 852 I C 0.437 175.930 176.117 -1.041 0.000 1.050 852 I CA -0.473 60.393 61.300 -0.724 0.000 1.245 852 I CB 0.056 37.792 38.000 -0.440 0.000 1.405 852 I HN 0.674 nan 8.210 nan 0.000 0.478 853 A N 5.378 127.676 122.820 -0.871 0.000 2.302 853 A HA 0.764 5.084 4.320 -0.001 0.000 0.285 853 A C 0.566 177.973 177.584 -0.295 0.000 1.105 853 A CA -0.472 51.175 52.037 -0.650 0.000 0.816 853 A CB 0.666 19.522 19.000 -0.241 0.000 1.067 853 A HN 0.808 nan 8.150 nan 0.000 0.489 854 A N 2.896 125.619 122.820 -0.162 0.000 2.520 854 A HA 0.509 4.828 4.320 -0.001 0.000 0.235 854 A C -2.033 175.517 177.584 -0.057 0.000 1.065 854 A CA -0.872 51.114 52.037 -0.084 0.000 0.764 854 A CB -0.613 18.373 19.000 -0.024 0.000 1.002 854 A HN 0.669 nan 8.150 nan 0.000 0.502 855 P HA 0.066 nan 4.420 nan 0.000 0.268 855 P C 0.624 177.917 177.300 -0.013 0.000 1.205 855 P CA 0.411 63.491 63.100 -0.033 0.000 0.771 855 P CB 0.637 32.317 31.700 -0.033 0.000 0.858 856 T N -0.924 113.627 114.554 -0.005 0.000 3.022 856 T HA 0.245 4.595 4.350 -0.001 0.000 0.250 856 T C 0.835 175.536 174.700 0.002 0.000 1.060 856 T CA 0.181 62.284 62.100 0.005 0.000 1.013 856 T CB -0.118 68.758 68.868 0.013 0.000 0.982 856 T HN 0.282 nan 8.240 nan 0.000 0.508 857 I N 3.235 123.803 120.570 -0.004 0.000 2.359 857 I HA 0.334 4.503 4.170 -0.001 0.000 0.284 857 I C 0.078 176.189 176.117 -0.009 0.000 1.018 857 I CA -0.633 60.664 61.300 -0.004 0.000 1.173 857 I CB 1.584 39.581 38.000 -0.005 0.000 1.326 857 I HN 0.174 nan 8.210 nan 0.000 0.462 858 T N 1.912 116.462 114.554 -0.007 0.000 3.584 858 T HA 0.270 4.619 4.350 -0.001 0.000 0.259 858 T C -1.589 173.106 174.700 -0.008 0.000 1.009 858 T CA -0.990 61.105 62.100 -0.009 0.000 1.103 858 T CB 0.140 69.004 68.868 -0.007 0.000 1.099 858 T HN 0.327 nan 8.240 nan 0.000 0.539 859 P HA 0.067 nan 4.420 nan 0.000 0.220 859 P C 1.524 178.818 177.300 -0.009 0.000 1.148 859 P CA 0.850 63.946 63.100 -0.008 0.000 0.803 859 P CB -0.313 31.383 31.700 -0.008 0.000 0.782 860 G N -0.753 108.039 108.800 -0.013 0.000 3.088 860 G HA2 0.268 4.228 3.960 -0.001 0.000 0.217 860 G HA3 0.268 4.228 3.960 -0.001 0.000 0.217 860 G C 0.409 175.301 174.900 -0.014 0.000 1.159 860 G CA -0.124 44.967 45.100 -0.014 0.000 0.760 860 G HN 0.192 nan 8.290 nan 0.000 0.550 861 L N 1.172 122.388 121.223 -0.012 0.000 2.341 861 L HA 0.398 4.738 4.340 -0.001 0.000 0.278 861 L C -0.755 176.111 176.870 -0.006 0.000 1.005 861 L CA -1.234 53.600 54.840 -0.010 0.000 0.818 861 L CB 1.671 43.723 42.059 -0.012 0.000 1.259 861 L HN -0.129 nan 8.230 nan 0.000 0.418 862 N N 1.440 120.137 118.700 -0.005 0.000 2.492 862 N HA -0.007 4.732 4.740 -0.001 0.000 0.260 862 N C 0.150 175.659 175.510 -0.001 0.000 1.215 862 N CA -0.132 52.917 53.050 -0.003 0.000 0.923 862 N CB 0.869 39.355 38.487 -0.002 0.000 1.092 862 N HN 0.484 nan 8.380 nan 0.000 0.448 863 E N 1.269 121.469 120.200 0.001 0.000 2.515 863 E HA -0.006 4.344 4.350 -0.001 0.000 0.315 863 E C -0.662 175.940 176.600 0.004 0.000 1.523 863 E CA -0.431 55.970 56.400 0.003 0.000 1.704 863 E CB -0.709 28.994 29.700 0.004 0.000 1.395 863 E HN 0.460 nan 8.360 nan 0.000 0.490 864 D N -1.393 119.010 120.400 0.004 0.000 2.506 864 D HA -0.006 4.634 4.640 -0.001 0.000 0.272 864 D C 1.109 177.412 176.300 0.006 0.000 1.214 864 D CA -0.506 53.497 54.000 0.004 0.000 1.067 864 D CB 0.300 41.102 40.800 0.003 0.000 1.117 864 D HN 0.160 nan 8.370 nan 0.000 0.578 865 E N -0.466 119.738 120.200 0.007 0.000 2.085 865 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 865 E C 1.696 178.302 176.600 0.010 0.000 0.994 865 E CA 1.513 57.918 56.400 0.008 0.000 0.801 865 E CB -0.035 29.669 29.700 0.007 0.000 0.743 865 E HN 0.410 nan 8.360 nan 0.000 0.453 866 S N 0.511 116.216 115.700 0.009 0.000 2.356 866 S HA -0.157 4.312 4.470 -0.001 0.000 0.223 866 S C 1.814 176.422 174.600 0.012 0.000 1.032 866 S CA 1.041 59.247 58.200 0.011 0.000 1.005 866 S CB -0.295 62.909 63.200 0.008 0.000 0.867 866 S HN 0.275 nan 8.310 nan 0.000 0.449 867 L N 1.790 123.018 121.223 0.009 0.000 2.093 867 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 867 L C 2.233 179.111 176.870 0.014 0.000 1.085 867 L CA 1.664 56.509 54.840 0.009 0.000 0.755 867 L CB -0.733 41.328 42.059 0.004 0.000 0.904 867 L HN 0.251 nan 8.230 nan 0.000 0.435 868 Q N -0.977 118.832 119.800 0.015 0.000 2.084 868 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 868 Q C 2.202 178.217 176.000 0.025 0.000 0.978 868 Q CA 1.355 57.169 55.803 0.018 0.000 0.844 868 Q CB -0.135 28.613 28.738 0.016 0.000 0.898 868 Q HN 0.400 nan 8.270 nan 0.000 0.426 869 R N 0.409 120.924 120.500 0.025 0.000 2.092 869 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 869 R C 2.272 178.597 176.300 0.042 0.000 1.119 869 R CA 0.678 56.798 56.100 0.033 0.000 0.970 869 R CB -0.809 29.508 30.300 0.029 0.000 0.864 869 R HN 0.240 nan 8.270 nan 0.000 0.440 870 L N 1.702 122.946 121.223 0.035 0.000 2.017 870 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 870 L C 2.195 179.090 176.870 0.042 0.000 1.073 870 L CA 1.818 56.679 54.840 0.036 0.000 0.745 870 L CB -0.403 41.666 42.059 0.017 0.000 0.894 870 L HN 0.133 nan 8.230 nan 0.000 0.432 871 Q N -0.658 119.164 119.800 0.036 0.000 2.119 871 Q HA -0.248 4.092 4.340 -0.001 0.000 0.201 871 Q C 2.227 178.264 176.000 0.062 0.000 0.972 871 Q CA 1.731 57.560 55.803 0.045 0.000 0.847 871 Q CB -0.228 28.530 28.738 0.033 0.000 0.903 871 Q HN 0.536 nan 8.270 nan 0.000 0.433 872 K N 1.368 121.801 120.400 0.055 0.000 2.002 872 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 872 K C 1.976 178.624 176.600 0.080 0.000 1.048 872 K CA 1.667 57.990 56.287 0.059 0.000 0.930 872 K CB -0.042 32.486 32.500 0.047 0.000 0.714 872 K HN 0.144 nan 8.250 nan 0.000 0.438 873 E N 0.026 120.279 120.200 0.088 0.000 2.077 873 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 873 E C 1.985 178.678 176.600 0.155 0.000 0.989 873 E CA 1.282 57.751 56.400 0.114 0.000 0.800 873 E CB -0.103 29.666 29.700 0.115 0.000 0.746 873 E HN 0.303 nan 8.360 nan 0.000 0.452 874 S N 0.309 116.102 115.700 0.155 0.000 2.368 874 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 874 S C 1.471 176.247 174.600 0.294 0.000 1.030 874 S CA 1.703 60.056 58.200 0.255 0.000 0.999 874 S CB -0.338 62.956 63.200 0.157 0.000 0.844 874 S HN 0.319 nan 8.310 nan 0.000 0.459 875 D N 1.233 121.740 120.400 0.178 0.000 2.117 875 D HA -0.037 4.603 4.640 -0.001 0.000 0.197 875 D C 1.994 178.354 176.300 0.101 0.000 0.987 875 D CA 0.795 54.876 54.000 0.134 0.000 0.829 875 D CB -0.342 40.511 40.800 0.089 0.000 0.961 875 D HN 0.359 nan 8.370 nan 0.000 0.460 876 I N 0.689 121.319 120.570 0.101 0.000 2.163 876 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 876 I C 2.476 178.650 176.117 0.095 0.000 1.085 876 I CA 0.868 62.214 61.300 0.077 0.000 1.347 876 I CB -0.720 37.334 38.000 0.091 0.000 1.044 876 I HN 0.073 nan 8.210 nan 0.000 0.408 877 L N -0.016 121.317 121.223 0.182 0.000 2.046 877 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 877 L C 2.704 179.620 176.870 0.075 0.000 1.077 877 L CA 1.418 56.413 54.840 0.259 0.000 0.747 877 L CB -0.598 41.651 42.059 0.317 0.000 0.896 877 L HN 0.318 nan 8.230 nan 0.000 0.432 878 Q N 0.612 120.366 119.800 -0.076 0.000 2.084 878 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 878 Q C 2.264 178.212 176.000 -0.086 0.000 0.978 878 Q CA 1.851 57.560 55.803 -0.157 0.000 0.844 878 Q CB 0.039 28.793 28.738 0.026 0.000 0.898 878 Q HN 0.499 nan 8.270 nan 0.000 0.426 879 R N -1.485 118.979 120.500 -0.060 0.000 2.275 879 R HA 0.071 4.411 4.340 -0.001 0.000 0.199 879 R C 1.323 177.518 176.300 -0.175 0.000 0.989 879 R CA 1.337 57.381 56.100 -0.093 0.000 1.016 879 R CB 0.041 30.310 30.300 -0.052 0.000 0.918 879 R HN 0.055 nan 8.270 nan 0.000 0.473 880 T N -0.317 114.089 114.554 -0.247 0.000 3.021 880 T HA 0.071 4.421 4.350 -0.001 0.000 0.245 880 T C 0.430 174.764 174.700 -0.610 0.000 1.028 880 T CA 0.726 62.532 62.100 -0.490 0.000 1.139 880 T CB -0.016 68.420 68.868 -0.720 0.000 0.884 880 T HN 0.292 nan 8.240 nan 0.000 0.457 881 Y N 0.467 120.669 120.300 -0.163 0.000 2.584 881 Y HA 0.588 5.137 4.550 -0.001 0.000 0.254 881 Y C 2.073 177.557 175.900 -0.693 0.000 1.177 881 Y CA -0.612 57.380 58.100 -0.181 0.000 1.216 881 Y CB -0.064 38.390 38.460 -0.011 0.000 1.172 881 Y HN 0.159 nan 8.280 nan 0.000 0.529 882 A N -0.144 122.193 122.820 -0.805 0.000 2.024 882 A HA -0.316 4.004 4.320 -0.001 0.000 0.220 882 A C 1.818 178.986 177.584 -0.693 0.000 1.164 882 A CA 2.199 53.513 52.037 -1.206 0.000 0.643 882 A CB -0.865 17.814 19.000 -0.536 0.000 0.806 882 A HN 0.681 nan 8.150 nan 0.000 0.451 883 H N -1.948 116.841 119.070 -0.467 0.000 2.426 883 H HA -0.202 4.353 4.556 -0.001 0.000 0.298 883 H C 1.248 176.289 175.328 -0.478 0.000 1.107 883 H CA 2.232 58.014 56.048 -0.444 0.000 1.298 883 H CB -0.261 29.184 29.762 -0.528 0.000 1.377 883 H HN 0.621 nan 8.280 nan 0.000 0.519 884 Y N -1.007 119.187 120.300 -0.176 0.000 2.466 884 Y HA 0.150 4.700 4.550 -0.000 0.000 0.272 884 Y C 0.028 176.000 175.900 0.120 0.000 1.169 884 Y CA -0.334 57.752 58.100 -0.023 0.000 1.285 884 Y CB 0.115 38.639 38.460 0.107 0.000 1.078 884 Y HN 0.039 nan 8.280 nan 0.000 0.523 885 F N 0.973 120.960 119.950 0.062 0.000 2.412 885 F HA 0.088 4.615 4.527 -0.001 0.000 0.348 885 F C 0.762 176.569 175.800 0.011 0.000 1.102 885 F CA -0.802 57.219 58.000 0.035 0.000 1.196 885 F CB 0.954 39.971 39.000 0.028 0.000 1.144 885 F HN 0.087 nan 8.300 nan 0.000 0.541 886 D N 1.935 122.460 120.400 0.208 0.000 2.301 886 D HA 0.093 4.732 4.640 -0.001 0.000 0.206 886 D C -0.085 176.322 176.300 0.179 0.000 0.979 886 D CA 0.862 54.976 54.000 0.190 0.000 0.874 886 D CB 0.775 41.755 40.800 0.299 0.000 0.968 886 D HN 0.194 nan 8.370 nan 0.000 0.510 887 L N -0.274 120.995 121.223 0.076 0.000 2.545 887 L HA 0.359 4.699 4.340 -0.001 0.000 0.258 887 L C -1.504 175.347 176.870 -0.031 0.000 0.942 887 L CA -0.198 54.664 54.840 0.035 0.000 0.855 887 L CB 2.461 44.511 42.059 -0.016 0.000 1.374 887 L HN -0.337 nan 8.230 nan 0.000 0.411 888 T N 5.229 119.791 114.554 0.013 0.000 2.824 888 T HA 0.729 5.079 4.350 -0.001 0.000 0.282 888 T C -0.667 173.993 174.700 -0.068 0.000 0.993 888 T CA -0.126 61.976 62.100 0.003 0.000 0.967 888 T CB 1.009 69.980 68.868 0.172 0.000 0.960 888 T HN 0.447 nan 8.240 nan 0.000 0.441 889 I N 3.540 124.011 120.570 -0.165 0.000 2.447 889 I HA 0.436 4.605 4.170 -0.001 0.000 0.287 889 I C -0.329 175.699 176.117 -0.148 0.000 1.023 889 I CA -0.853 60.359 61.300 -0.146 0.000 1.083 889 I CB 1.828 39.694 38.000 -0.223 0.000 1.245 889 I HN 0.479 nan 8.210 nan 0.000 0.434 890 I N 5.459 125.988 120.570 -0.067 0.000 2.396 890 I HA 0.055 4.224 4.170 -0.001 0.000 0.289 890 I C 0.994 177.065 176.117 -0.077 0.000 1.056 890 I CA 0.138 61.393 61.300 -0.075 0.000 1.365 890 I CB 0.333 38.322 38.000 -0.017 0.000 1.407 890 I HN 0.641 nan 8.210 nan 0.000 0.509 891 N N 5.951 124.584 118.700 -0.112 0.000 3.243 891 N HA 0.036 4.775 4.740 -0.001 0.000 0.310 891 N C 0.612 176.083 175.510 -0.064 0.000 1.313 891 N CA -0.204 52.789 53.050 -0.096 0.000 1.204 891 N CB 0.174 38.584 38.487 -0.129 0.000 1.483 891 N HN 0.573 nan 8.380 nan 0.000 0.553 892 N N 0.586 119.262 118.700 -0.041 0.000 2.250 892 N HA -0.040 4.700 4.740 -0.001 0.000 0.181 892 N C -0.481 175.011 175.510 -0.030 0.000 1.017 892 N CA 1.085 54.117 53.050 -0.030 0.000 0.866 892 N CB 0.341 38.818 38.487 -0.016 0.000 0.985 892 N HN 0.542 nan 8.380 nan 0.000 0.429 893 E N 0.011 120.195 120.200 -0.027 0.000 2.279 893 E HA 0.201 4.550 4.350 -0.001 0.000 0.252 893 E C 0.337 176.918 176.600 -0.031 0.000 0.894 893 E CA -0.178 56.206 56.400 -0.027 0.000 0.785 893 E CB 2.101 31.792 29.700 -0.016 0.000 1.237 893 E HN 0.026 nan 8.360 nan 0.000 0.418 894 I N 2.810 123.352 120.570 -0.046 0.000 2.493 894 I HA -0.228 3.942 4.170 -0.001 0.000 0.254 894 I C 1.681 177.776 176.117 -0.037 0.000 1.160 894 I CA 1.484 62.752 61.300 -0.053 0.000 1.445 894 I CB 0.277 38.231 38.000 -0.078 0.000 1.086 894 I HN 0.558 nan 8.210 nan 0.000 0.433 895 D N 0.053 120.435 120.400 -0.030 0.000 2.144 895 D HA -0.243 4.396 4.640 -0.001 0.000 0.200 895 D C 1.777 178.080 176.300 0.005 0.000 0.978 895 D CA 1.111 55.103 54.000 -0.014 0.000 0.833 895 D CB -0.608 40.183 40.800 -0.015 0.000 0.961 895 D HN 0.308 nan 8.370 nan 0.000 0.470 896 E N 0.290 120.493 120.200 0.006 0.000 2.106 896 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 896 E C 2.169 178.802 176.600 0.056 0.000 0.984 896 E CA 1.136 57.551 56.400 0.026 0.000 0.806 896 E CB -0.542 29.169 29.700 0.018 0.000 0.750 896 E HN 0.381 nan 8.360 nan 0.000 0.458 897 T N 1.631 116.201 114.554 0.027 0.000 2.720 897 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 897 T C 2.120 176.833 174.700 0.022 0.000 1.037 897 T CA 1.003 63.113 62.100 0.016 0.000 1.144 897 T CB -0.216 68.625 68.868 -0.045 0.000 0.864 897 T HN 0.109 nan 8.240 nan 0.000 0.444 898 I N 0.569 121.145 120.570 0.010 0.000 2.179 898 I HA -0.175 3.995 4.170 -0.001 0.000 0.242 898 I C 2.810 178.969 176.117 0.070 0.000 1.088 898 I CA 1.274 62.584 61.300 0.018 0.000 1.357 898 I CB -0.336 37.669 38.000 0.009 0.000 1.051 898 I HN 0.121 nan 8.210 nan 0.000 0.409 899 R N 0.115 120.662 120.500 0.079 0.000 2.081 899 R HA -0.250 4.090 4.340 -0.001 0.000 0.235 899 R C 2.427 178.811 176.300 0.140 0.000 1.131 899 R CA 1.931 58.088 56.100 0.095 0.000 0.960 899 R CB -0.472 29.865 30.300 0.062 0.000 0.856 899 R HN 0.486 nan 8.270 nan 0.000 0.436 900 H N -0.141 118.945 119.070 0.027 0.000 2.353 900 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 900 H C 2.160 177.524 175.328 0.060 0.000 1.090 900 H CA 1.532 57.602 56.048 0.036 0.000 1.327 900 H CB 0.086 29.860 29.762 0.020 0.000 1.383 900 H HN 0.187 nan 8.280 nan 0.000 0.508 901 L N 0.451 121.767 121.223 0.155 0.000 2.046 901 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 901 L C 2.438 179.407 176.870 0.165 0.000 1.077 901 L CA 1.446 56.346 54.840 0.100 0.000 0.747 901 L CB -0.315 41.740 42.059 -0.006 0.000 0.896 901 L HN 0.422 nan 8.230 nan 0.000 0.432 902 E N -0.095 120.194 120.200 0.149 0.000 2.058 902 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 902 E C 2.122 178.794 176.600 0.120 0.000 0.997 902 E CA 1.381 57.869 56.400 0.147 0.000 0.801 902 E CB -0.046 29.730 29.700 0.126 0.000 0.746 902 E HN 0.511 nan 8.360 nan 0.000 0.450 903 E N 0.357 120.634 120.200 0.128 0.000 2.072 903 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 903 E C 2.116 178.784 176.600 0.113 0.000 0.985 903 E CA 0.801 57.261 56.400 0.100 0.000 0.801 903 E CB -0.095 29.657 29.700 0.086 0.000 0.750 903 E HN 0.219 nan 8.360 nan 0.000 0.452 904 A N 1.080 124.016 122.820 0.193 0.000 1.902 904 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 904 A C 2.515 180.123 177.584 0.041 0.000 1.181 904 A CA 1.099 53.240 52.037 0.172 0.000 0.623 904 A CB -0.659 18.555 19.000 0.356 0.000 0.818 904 A HN 0.104 nan 8.150 nan 0.000 0.443 905 V N 0.181 120.174 119.914 0.133 0.000 2.343 905 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 905 V C 2.605 178.684 176.094 -0.024 0.000 1.051 905 V CA 2.425 64.769 62.300 0.074 0.000 1.036 905 V CB -0.714 31.259 31.823 0.250 0.000 0.654 905 V HN 0.746 nan 8.190 nan 0.000 0.451 906 E N 0.296 120.496 120.200 -0.001 0.000 2.118 906 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 906 E C 1.898 178.474 176.600 -0.039 0.000 0.992 906 E CA 1.681 58.065 56.400 -0.027 0.000 0.804 906 E CB -0.346 29.346 29.700 -0.013 0.000 0.741 906 E HN 0.477 nan 8.360 nan 0.000 0.458 907 L N -0.366 120.828 121.223 -0.047 0.000 2.049 907 L HA 0.002 4.342 4.340 -0.001 0.000 0.203 907 L C 2.406 179.209 176.870 -0.112 0.000 1.074 907 L CA 1.721 56.524 54.840 -0.063 0.000 0.749 907 L CB -0.389 41.642 42.059 -0.047 0.000 0.907 907 L HN 0.235 nan 8.230 nan 0.000 0.439 908 V N -3.193 116.595 119.914 -0.210 0.000 2.878 908 V HA 0.107 4.226 4.120 -0.001 0.000 0.250 908 V C 1.202 177.153 176.094 -0.238 0.000 1.075 908 V CA 0.002 62.123 62.300 -0.300 0.000 1.096 908 V CB -0.956 30.482 31.823 -0.641 0.000 0.724 908 V HN 0.395 nan 8.190 nan 0.000 0.467 909 C N 0.000 119.181 119.300 -0.199 0.000 2.653 909 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 909 C CA 0.000 58.934 59.018 -0.140 0.000 1.963 909 C CB 0.000 27.609 27.740 -0.219 0.000 2.134 909 C HN 0.000 nan 8.230 nan 0.000 0.568