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 2oax_1_E DATA FIRST_RESID 738 DATA SEQUENCE PVMVLENIEP EIVYAGYDSS KPDTAENLLS TLNRLAGKQM IQVVKWAKVL DATA SEQUENCE PGFKNLPLED QITLIQYSWM CLLSFALSWR SYKHTNSQFL YFAPDLVFNE DATA SEQUENCE EKMHQSAMYE LCQGMHQISL QFVRLQLTFE EYTIMKVLLL LSTIPKDGLK DATA SEQUENCE SQAAFEEMRT NYIKELRKMV XXXXXXXXXX XQRFYQLTKL LDSMHDLVSD DATA SEQUENCE LLEFCFYTFR ESHALKVEFP AMLVEIISDQ LPKVESGNAK PLYFH 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 738 P HA 0.000 nan 4.420 nan 0.000 0.216 738 P C 0.000 177.293 177.300 -0.011 0.000 1.155 738 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 738 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 739 V N 0.635 120.538 119.914 -0.019 0.000 2.287 739 V HA -0.241 3.879 4.120 0.001 0.000 0.248 739 V C 2.427 178.518 176.094 -0.006 0.000 1.053 739 V CA 2.094 64.383 62.300 -0.017 0.000 1.027 739 V CB -0.738 31.074 31.823 -0.019 0.000 0.646 739 V HN 0.285 nan 8.190 nan 0.000 0.447 740 M N -0.254 119.351 119.600 0.008 0.000 2.108 740 M HA -0.153 4.327 4.480 0.001 0.000 0.261 740 M C 2.209 178.530 176.300 0.035 0.000 1.066 740 M CA 1.732 57.047 55.300 0.026 0.000 1.107 740 M CB -0.476 32.138 32.600 0.023 0.000 1.356 740 M HN 0.327 nan 8.290 nan 0.000 0.406 741 V N 0.399 120.330 119.914 0.029 0.000 2.427 741 V HA -0.257 3.864 4.120 0.001 0.000 0.248 741 V C 2.393 178.521 176.094 0.056 0.000 1.051 741 V CA 1.161 63.484 62.300 0.040 0.000 1.048 741 V CB -0.620 31.221 31.823 0.029 0.000 0.666 741 V HN 0.431 nan 8.190 nan 0.000 0.456 742 L N -0.204 121.046 121.223 0.045 0.000 1.989 742 L HA -0.224 4.116 4.340 0.001 0.000 0.211 742 L C 2.630 179.525 176.870 0.041 0.000 1.071 742 L CA 1.951 56.823 54.840 0.052 0.000 0.749 742 L CB -0.652 41.407 42.059 -0.001 0.000 0.890 742 L HN 0.361 nan 8.230 nan 0.000 0.431 743 E N -0.358 119.845 120.200 0.006 0.000 2.204 743 E HA -0.226 4.125 4.350 0.001 0.000 0.195 743 E C 1.864 178.567 176.600 0.172 0.000 0.990 743 E CA 0.800 57.263 56.400 0.105 0.000 0.821 743 E CB -0.165 29.646 29.700 0.185 0.000 0.750 743 E HN 0.435 nan 8.360 nan 0.000 0.477 744 N N 1.723 120.496 118.700 0.121 0.000 2.171 744 N HA -0.111 4.630 4.740 0.001 0.000 0.184 744 N C 1.876 177.463 175.510 0.129 0.000 1.021 744 N CA 0.925 54.043 53.050 0.115 0.000 0.854 744 N CB 0.131 38.668 38.487 0.083 0.000 0.994 744 N HN 0.253 nan 8.380 nan 0.000 0.426 745 I N -0.772 119.884 120.570 0.143 0.000 3.646 745 I HA 0.183 4.354 4.170 0.001 0.000 0.301 745 I C 0.197 176.468 176.117 0.255 0.000 1.276 745 I CA -0.315 61.096 61.300 0.185 0.000 1.254 745 I CB -0.448 37.658 38.000 0.177 0.000 1.020 745 I HN -0.139 nan 8.210 nan 0.000 0.473 746 E N 4.080 124.404 120.200 0.206 0.000 2.442 746 E HA 0.153 4.503 4.350 0.001 0.000 0.262 746 E C -1.902 174.778 176.600 0.134 0.000 1.004 746 E CA -1.513 54.984 56.400 0.161 0.000 0.928 746 E CB 0.346 30.190 29.700 0.240 0.000 0.937 746 E HN 0.257 nan 8.360 nan 0.000 0.446 747 P HA -0.014 nan 4.420 nan 0.000 0.270 747 P C -0.715 176.632 177.300 0.079 0.000 1.223 747 P CA 0.003 63.147 63.100 0.074 0.000 0.785 747 P CB 0.519 32.231 31.700 0.020 0.000 0.923 748 E N 1.139 121.382 120.200 0.071 0.000 2.267 748 E HA 0.368 4.719 4.350 0.001 0.000 0.258 748 E C -0.040 176.575 176.600 0.025 0.000 1.074 748 E CA -1.086 55.348 56.400 0.057 0.000 0.915 748 E CB 0.535 30.272 29.700 0.062 0.000 1.186 748 E HN 0.286 nan 8.360 nan 0.000 0.439 749 I N 1.524 122.088 120.570 -0.010 0.000 2.828 749 I HA -0.085 4.085 4.170 0.001 0.000 0.292 749 I C -0.040 175.982 176.117 -0.159 0.000 1.206 749 I CA 0.123 61.359 61.300 -0.108 0.000 1.420 749 I CB -0.096 37.796 38.000 -0.179 0.000 1.368 749 I HN 0.285 nan 8.210 nan 0.000 0.556 750 V N 4.947 124.765 119.914 -0.160 0.000 2.495 750 V HA 0.488 4.608 4.120 0.001 0.000 0.298 750 V C -0.695 175.311 176.094 -0.146 0.000 1.031 750 V CA -0.963 61.289 62.300 -0.080 0.000 0.871 750 V CB 1.172 33.007 31.823 0.020 0.000 0.988 750 V HN 0.399 nan 8.190 nan 0.000 0.432 751 Y N 2.198 122.518 120.300 0.034 0.000 2.453 751 Y HA 0.730 5.281 4.550 0.001 0.000 0.326 751 Y C 1.209 177.115 175.900 0.009 0.000 1.186 751 Y CA -0.255 57.855 58.100 0.016 0.000 1.200 751 Y CB 2.050 40.518 38.460 0.013 0.000 1.247 751 Y HN 0.742 nan 8.280 nan 0.000 0.482 752 A N 0.939 123.856 122.820 0.162 0.000 2.195 752 A HA 0.374 4.694 4.320 0.001 0.000 0.210 752 A C 1.540 179.162 177.584 0.064 0.000 1.165 752 A CA 0.467 52.548 52.037 0.075 0.000 0.806 752 A CB -0.928 18.082 19.000 0.017 0.000 0.847 752 A HN 1.444 nan 8.150 nan 0.000 0.482 753 G N -2.231 106.621 108.800 0.086 0.000 2.272 753 G HA2 -0.035 3.925 3.960 0.001 0.000 0.280 753 G HA3 -0.035 3.925 3.960 0.001 0.000 0.280 753 G C 0.203 175.111 174.900 0.012 0.000 1.067 753 G CA 0.300 45.417 45.100 0.029 0.000 0.902 753 G HN 1.665 nan 8.290 nan 0.000 0.500 754 Y N -0.782 119.529 120.300 0.019 0.000 2.457 754 Y HA 0.544 5.094 4.550 0.001 0.000 0.341 754 Y C 0.584 176.483 175.900 -0.001 0.000 1.240 754 Y CA -0.165 57.940 58.100 0.008 0.000 1.437 754 Y CB 0.745 39.213 38.460 0.013 0.000 1.328 754 Y HN 0.474 nan 8.280 nan 0.000 0.588 755 D N 1.074 121.472 120.400 -0.003 0.000 2.505 755 D HA 0.346 4.986 4.640 0.001 0.000 0.250 755 D C 0.317 176.613 176.300 -0.008 0.000 1.164 755 D CA -0.268 53.728 54.000 -0.007 0.000 0.870 755 D CB 1.429 42.225 40.800 -0.007 0.000 1.160 755 D HN 0.327 nan 8.370 nan 0.000 0.549 756 S N 1.277 116.972 115.700 -0.010 0.000 2.653 756 S HA -0.069 4.401 4.470 0.001 0.000 0.233 756 S C 1.610 176.203 174.600 -0.011 0.000 0.970 756 S CA 0.597 58.790 58.200 -0.011 0.000 0.947 756 S CB -0.081 63.111 63.200 -0.013 0.000 0.771 756 S HN 0.564 nan 8.310 nan 0.000 0.538 757 S N 0.398 116.092 115.700 -0.009 0.000 2.421 757 S HA 0.168 4.639 4.470 0.001 0.000 0.224 757 S C 0.817 175.413 174.600 -0.006 0.000 1.035 757 S CA 0.026 58.221 58.200 -0.007 0.000 0.953 757 S CB 0.063 63.259 63.200 -0.006 0.000 0.810 757 S HN 0.166 nan 8.310 nan 0.000 0.497 758 K N 2.959 123.356 120.400 -0.005 0.000 2.286 758 K HA 0.334 4.654 4.320 0.001 0.000 0.256 758 K C -2.463 174.134 176.600 -0.005 0.000 0.999 758 K CA -1.492 54.793 56.287 -0.003 0.000 0.908 758 K CB -0.362 32.137 32.500 -0.001 0.000 0.981 758 K HN 0.241 nan 8.250 nan 0.000 0.500 759 P HA 0.199 nan 4.420 nan 0.000 0.287 759 P C -0.508 176.788 177.300 -0.006 0.000 1.279 759 P CA -0.434 62.662 63.100 -0.007 0.000 0.867 759 P CB 0.932 32.630 31.700 -0.003 0.000 1.127 760 D N 0.171 120.563 120.400 -0.014 0.000 2.663 760 D HA 0.016 4.656 4.640 0.001 0.000 0.243 760 D C 0.337 176.630 176.300 -0.012 0.000 1.218 760 D CA 0.411 54.398 54.000 -0.022 0.000 0.846 760 D CB 0.122 40.897 40.800 -0.043 0.000 1.014 760 D HN 0.242 nan 8.370 nan 0.000 0.476 761 T N -1.434 113.122 114.554 0.004 0.000 2.816 761 T HA 0.333 4.683 4.350 0.001 0.000 0.282 761 T C 1.530 176.252 174.700 0.036 0.000 0.993 761 T CA -0.048 62.063 62.100 0.018 0.000 0.994 761 T CB 1.534 70.416 68.868 0.023 0.000 1.025 761 T HN 0.077 nan 8.240 nan 0.000 0.529 762 A N 1.943 124.796 122.820 0.055 0.000 2.076 762 A HA -0.043 4.277 4.320 0.001 0.000 0.220 762 A C 2.124 179.757 177.584 0.081 0.000 1.160 762 A CA 1.386 53.474 52.037 0.084 0.000 0.653 762 A CB -0.587 18.479 19.000 0.110 0.000 0.801 762 A HN 0.875 nan 8.150 nan 0.000 0.455 763 E N 0.841 121.078 120.200 0.062 0.000 1.999 763 E HA -0.160 4.191 4.350 0.001 0.000 0.194 763 E C 1.698 178.321 176.600 0.039 0.000 0.995 763 E CA 1.226 57.659 56.400 0.054 0.000 0.825 763 E CB -0.717 29.010 29.700 0.044 0.000 0.777 763 E HN 0.606 nan 8.360 nan 0.000 0.459 764 N N 1.149 119.866 118.700 0.029 0.000 2.094 764 N HA -0.148 4.592 4.740 0.001 0.000 0.191 764 N C 2.240 177.757 175.510 0.012 0.000 1.023 764 N CA 0.917 53.977 53.050 0.017 0.000 0.857 764 N CB -0.461 38.034 38.487 0.013 0.000 1.013 764 N HN 0.128 nan 8.380 nan 0.000 0.426 765 L N 0.980 122.219 121.223 0.027 0.000 1.976 765 L HA -0.122 4.218 4.340 0.001 0.000 0.209 765 L C 2.424 179.295 176.870 0.001 0.000 1.071 765 L CA 0.951 55.813 54.840 0.037 0.000 0.746 765 L CB -0.600 41.515 42.059 0.093 0.000 0.890 765 L HN 0.115 nan 8.230 nan 0.000 0.432 766 L N -0.937 120.303 121.223 0.028 0.000 2.187 766 L HA -0.211 4.130 4.340 0.001 0.000 0.213 766 L C 2.638 179.468 176.870 -0.066 0.000 1.100 766 L CA 0.917 55.764 54.840 0.013 0.000 0.765 766 L CB -0.371 41.751 42.059 0.104 0.000 0.904 766 L HN 0.244 nan 8.230 nan 0.000 0.437 767 S N -1.173 114.494 115.700 -0.056 0.000 2.377 767 S HA -0.123 4.348 4.470 0.001 0.000 0.223 767 S C 1.976 176.522 174.600 -0.091 0.000 1.030 767 S CA 1.453 59.597 58.200 -0.093 0.000 0.970 767 S CB -0.035 63.142 63.200 -0.038 0.000 0.830 767 S HN 0.410 nan 8.310 nan 0.000 0.473 768 T N 3.173 117.688 114.554 -0.065 0.000 2.720 768 T HA -0.010 4.341 4.350 0.001 0.000 0.268 768 T C 1.698 176.335 174.700 -0.105 0.000 1.037 768 T CA 0.981 63.043 62.100 -0.064 0.000 1.144 768 T CB -0.429 68.409 68.868 -0.048 0.000 0.864 768 T HN 0.254 nan 8.240 nan 0.000 0.444 769 L N 1.036 122.160 121.223 -0.166 0.000 2.083 769 L HA -0.113 4.228 4.340 0.001 0.000 0.209 769 L C 2.526 179.324 176.870 -0.120 0.000 1.083 769 L CA 0.965 55.667 54.840 -0.229 0.000 0.752 769 L CB -0.575 41.282 42.059 -0.336 0.000 0.899 769 L HN 0.247 nan 8.230 nan 0.000 0.433 770 N N 0.195 118.817 118.700 -0.130 0.000 2.216 770 N HA -0.109 4.631 4.740 0.001 0.000 0.183 770 N C 1.927 177.407 175.510 -0.049 0.000 1.017 770 N CA 0.948 53.924 53.050 -0.124 0.000 0.861 770 N CB -0.122 38.155 38.487 -0.350 0.000 0.986 770 N HN 0.293 nan 8.380 nan 0.000 0.428 771 R N 0.574 121.045 120.500 -0.048 0.000 2.080 771 R HA -0.085 4.256 4.340 0.001 0.000 0.236 771 R C 2.155 178.468 176.300 0.020 0.000 1.137 771 R CA 0.915 57.012 56.100 -0.005 0.000 0.943 771 R CB -0.609 29.689 30.300 -0.003 0.000 0.846 771 R HN 0.101 nan 8.270 nan 0.000 0.431 772 L N 0.757 121.986 121.223 0.009 0.000 2.043 772 L HA -0.205 4.136 4.340 0.001 0.000 0.212 772 L C 2.249 179.161 176.870 0.071 0.000 1.075 772 L CA 2.102 56.963 54.840 0.035 0.000 0.752 772 L CB -0.582 41.481 42.059 0.007 0.000 0.891 772 L HN 0.205 nan 8.230 nan 0.000 0.432 773 A N -0.737 122.134 122.820 0.086 0.000 1.902 773 A HA -0.086 4.234 4.320 0.001 0.000 0.217 773 A C 2.346 180.020 177.584 0.151 0.000 1.181 773 A CA 1.610 53.751 52.037 0.173 0.000 0.623 773 A CB -1.583 17.579 19.000 0.270 0.000 0.818 773 A HN 0.536 nan 8.150 nan 0.000 0.443 774 G N -0.173 108.682 108.800 0.092 0.000 2.480 774 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 774 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 774 G C 1.621 176.566 174.900 0.075 0.000 1.200 774 G CA 1.444 46.584 45.100 0.067 0.000 0.782 774 G HN 0.476 nan 8.290 nan 0.000 0.554 775 K N 0.474 120.919 120.400 0.074 0.000 2.020 775 K HA -0.087 4.233 4.320 0.001 0.000 0.212 775 K C 2.755 179.407 176.600 0.086 0.000 1.050 775 K CA 1.517 57.851 56.287 0.078 0.000 0.929 775 K CB -0.463 32.086 32.500 0.082 0.000 0.714 775 K HN 0.423 nan 8.250 nan 0.000 0.443 776 Q N -0.671 119.186 119.800 0.093 0.000 2.096 776 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 776 Q C 1.847 177.911 176.000 0.107 0.000 0.982 776 Q CA 1.199 57.059 55.803 0.094 0.000 0.850 776 Q CB -0.101 28.698 28.738 0.101 0.000 0.901 776 Q HN 0.253 nan 8.270 nan 0.000 0.422 777 M N -0.065 119.613 119.600 0.130 0.000 2.446 777 M HA -0.100 4.380 4.480 0.001 0.000 0.263 777 M C 1.905 178.272 176.300 0.113 0.000 1.066 777 M CA 1.103 56.486 55.300 0.138 0.000 1.087 777 M CB -0.551 32.126 32.600 0.129 0.000 1.406 777 M HN 0.275 nan 8.290 nan 0.000 0.459 778 I N -0.251 120.376 120.570 0.096 0.000 2.286 778 I HA -0.283 3.888 4.170 0.001 0.000 0.245 778 I C 2.395 178.577 176.117 0.107 0.000 1.104 778 I CA 0.919 62.273 61.300 0.090 0.000 1.397 778 I CB -0.233 37.813 38.000 0.078 0.000 1.072 778 I HN 0.284 nan 8.210 nan 0.000 0.417 779 Q N 0.133 119.997 119.800 0.107 0.000 2.119 779 Q HA -0.100 4.240 4.340 0.001 0.000 0.201 779 Q C 2.464 178.566 176.000 0.170 0.000 0.972 779 Q CA 1.147 57.022 55.803 0.120 0.000 0.847 779 Q CB -0.564 28.225 28.738 0.085 0.000 0.903 779 Q HN 0.369 nan 8.270 nan 0.000 0.433 780 V N 0.511 120.521 119.914 0.159 0.000 2.295 780 V HA -0.212 3.908 4.120 0.001 0.000 0.246 780 V C 2.445 178.750 176.094 0.351 0.000 1.049 780 V CA 1.412 63.865 62.300 0.254 0.000 1.024 780 V CB -0.507 31.432 31.823 0.194 0.000 0.648 780 V HN 0.103 nan 8.190 nan 0.000 0.447 781 V N -0.508 119.535 119.914 0.214 0.000 2.358 781 V HA -0.253 3.867 4.120 0.001 0.000 0.246 781 V C 2.402 178.583 176.094 0.145 0.000 1.047 781 V CA 1.906 64.301 62.300 0.160 0.000 1.035 781 V CB -0.690 31.202 31.823 0.114 0.000 0.658 781 V HN 0.517 nan 8.190 nan 0.000 0.452 782 K N -1.146 119.348 120.400 0.157 0.000 2.097 782 K HA -0.241 4.080 4.320 0.001 0.000 0.206 782 K C 1.973 178.676 176.600 0.172 0.000 1.049 782 K CA 1.990 58.361 56.287 0.139 0.000 0.933 782 K CB -0.272 32.307 32.500 0.132 0.000 0.717 782 K HN 0.701 nan 8.250 nan 0.000 0.442 783 W N 1.380 122.685 121.300 0.007 0.000 2.407 783 W HA -0.114 4.546 4.660 0.001 0.000 0.305 783 W C 2.021 178.512 176.519 -0.046 0.000 1.196 783 W CA 1.611 58.946 57.345 -0.016 0.000 1.311 783 W CB -0.372 29.069 29.460 -0.032 0.000 1.135 783 W HN 0.001 nan 8.180 nan 0.000 0.514 784 A N 2.086 124.752 122.820 -0.258 0.000 1.877 784 A HA -0.254 4.066 4.320 0.001 0.000 0.216 784 A C 2.073 179.488 177.584 -0.281 0.000 1.186 784 A CA 2.317 53.950 52.037 -0.673 0.000 0.620 784 A CB -1.228 17.507 19.000 -0.441 0.000 0.822 784 A HN 0.504 nan 8.150 nan 0.000 0.443 785 K N 0.446 120.810 120.400 -0.060 0.000 2.520 785 K HA -0.068 4.252 4.320 0.001 0.000 0.197 785 K C 0.783 177.380 176.600 -0.005 0.000 1.043 785 K CA 1.708 58.009 56.287 0.023 0.000 0.944 785 K CB -0.437 32.090 32.500 0.045 0.000 0.770 785 K HN 0.683 nan 8.250 nan 0.000 0.480 786 V N -1.815 118.057 119.914 -0.070 0.000 3.166 786 V HA 0.283 4.404 4.120 0.001 0.000 0.332 786 V C -0.061 175.969 176.094 -0.105 0.000 1.434 786 V CA -0.898 61.372 62.300 -0.051 0.000 1.121 786 V CB -0.052 31.761 31.823 -0.016 0.000 1.062 786 V HN 0.053 nan 8.190 nan 0.000 0.489 787 L N 3.181 124.274 121.223 -0.216 0.000 2.410 787 L HA 0.568 4.908 4.340 0.001 0.000 0.273 787 L C -2.327 174.520 176.870 -0.037 0.000 1.152 787 L CA -1.621 53.053 54.840 -0.277 0.000 0.855 787 L CB 0.545 42.225 42.059 -0.631 0.000 1.129 787 L HN 0.099 nan 8.230 nan 0.000 0.463 788 P HA 0.218 nan 4.420 nan 0.000 0.264 788 P C 0.577 177.981 177.300 0.173 0.000 1.193 788 P CA 1.063 64.213 63.100 0.082 0.000 0.763 788 P CB 0.737 32.475 31.700 0.063 0.000 0.810 789 G N 3.199 112.065 108.800 0.110 0.000 3.909 789 G HA2 -0.422 3.538 3.960 0.001 0.000 0.218 789 G HA3 -0.422 3.538 3.960 0.001 0.000 0.218 789 G C 1.090 176.069 174.900 0.132 0.000 1.404 789 G CA 0.393 45.569 45.100 0.126 0.000 0.905 789 G HN 0.484 nan 8.290 nan 0.000 0.589 790 F N 3.334 123.297 119.950 0.021 0.000 2.154 790 F HA -0.117 4.411 4.527 0.001 0.000 0.301 790 F C 2.725 178.500 175.800 -0.042 0.000 1.087 790 F CA 2.884 60.865 58.000 -0.031 0.000 1.274 790 F CB -0.085 38.830 39.000 -0.141 0.000 1.009 790 F HN 0.445 nan 8.300 nan 0.000 0.485 791 K N -0.402 120.091 120.400 0.155 0.000 2.442 791 K HA -0.100 4.220 4.320 0.001 0.000 0.198 791 K C 1.164 177.757 176.600 -0.010 0.000 1.042 791 K CA 1.558 57.887 56.287 0.070 0.000 0.958 791 K CB -0.690 31.844 32.500 0.056 0.000 0.766 791 K HN 0.211 nan 8.250 nan 0.000 0.474 792 N N 0.371 119.054 118.700 -0.029 0.000 2.392 792 N HA 0.115 4.855 4.740 0.001 0.000 0.177 792 N C 0.164 175.631 175.510 -0.073 0.000 1.066 792 N CA 0.107 53.134 53.050 -0.038 0.000 0.895 792 N CB 0.135 38.610 38.487 -0.020 0.000 0.988 792 N HN 0.197 nan 8.380 nan 0.000 0.457 793 L N 2.327 123.467 121.223 -0.138 0.000 2.473 793 L HA 0.128 4.469 4.340 0.001 0.000 0.265 793 L C -1.778 175.002 176.870 -0.149 0.000 1.243 793 L CA -1.103 53.637 54.840 -0.167 0.000 0.822 793 L CB -0.336 41.544 42.059 -0.298 0.000 1.101 793 L HN -0.079 nan 8.230 nan 0.000 0.507 794 P HA 0.006 nan 4.420 nan 0.000 0.276 794 P C 0.585 177.824 177.300 -0.101 0.000 1.235 794 P CA -0.385 62.661 63.100 -0.090 0.000 0.772 794 P CB 1.182 32.842 31.700 -0.066 0.000 0.871 795 L N 4.138 125.319 121.223 -0.069 0.000 2.054 795 L HA -0.299 4.042 4.340 0.001 0.000 0.220 795 L C 2.042 178.887 176.870 -0.041 0.000 1.081 795 L CA 2.278 57.090 54.840 -0.046 0.000 0.780 795 L CB -1.091 40.954 42.059 -0.023 0.000 0.893 795 L HN 0.298 nan 8.230 nan 0.000 0.438 796 E N -0.290 119.885 120.200 -0.042 0.000 2.085 796 E HA -0.200 4.151 4.350 0.001 0.000 0.194 796 E C 1.955 178.530 176.600 -0.042 0.000 0.994 796 E CA 1.527 57.906 56.400 -0.035 0.000 0.801 796 E CB -0.374 29.305 29.700 -0.034 0.000 0.743 796 E HN 0.594 nan 8.360 nan 0.000 0.453 797 D N 0.193 120.548 120.400 -0.075 0.000 2.144 797 D HA -0.127 4.513 4.640 0.001 0.000 0.200 797 D C 1.877 178.118 176.300 -0.099 0.000 0.978 797 D CA 0.795 54.736 54.000 -0.099 0.000 0.833 797 D CB -0.194 40.521 40.800 -0.142 0.000 0.961 797 D HN 0.285 nan 8.370 nan 0.000 0.470 798 Q N 0.018 119.729 119.800 -0.148 0.000 2.050 798 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 798 Q C 2.281 178.384 176.000 0.172 0.000 0.980 798 Q CA 0.734 56.496 55.803 -0.068 0.000 0.840 798 Q CB 0.066 28.776 28.738 -0.046 0.000 0.898 798 Q HN 0.262 nan 8.270 nan 0.000 0.424 799 I N 0.582 121.201 120.570 0.081 0.000 2.163 799 I HA -0.246 3.925 4.170 0.001 0.000 0.243 799 I C 2.234 178.389 176.117 0.063 0.000 1.085 799 I CA 1.530 62.873 61.300 0.072 0.000 1.347 799 I CB -1.449 36.562 38.000 0.020 0.000 1.044 799 I HN 0.246 nan 8.210 nan 0.000 0.408 800 T N 1.766 116.345 114.554 0.042 0.000 2.684 800 T HA -0.153 4.198 4.350 0.001 0.000 0.267 800 T C 2.132 176.927 174.700 0.159 0.000 1.036 800 T CA 1.305 63.431 62.100 0.042 0.000 1.148 800 T CB -0.374 68.526 68.868 0.052 0.000 0.863 800 T HN 0.238 nan 8.240 nan 0.000 0.436 801 L N 0.496 121.846 121.223 0.212 0.000 2.131 801 L HA -0.071 4.269 4.340 0.001 0.000 0.210 801 L C 2.422 179.474 176.870 0.303 0.000 1.092 801 L CA 0.668 55.691 54.840 0.306 0.000 0.759 801 L CB -0.560 41.743 42.059 0.406 0.000 0.903 801 L HN 0.260 nan 8.230 nan 0.000 0.435 802 I N -0.208 120.524 120.570 0.270 0.000 2.179 802 I HA -0.275 3.896 4.170 0.001 0.000 0.242 802 I C 2.489 178.736 176.117 0.216 0.000 1.088 802 I CA 1.595 63.031 61.300 0.226 0.000 1.357 802 I CB -1.077 37.035 38.000 0.186 0.000 1.051 802 I HN 0.393 nan 8.210 nan 0.000 0.409 803 Q N -0.572 119.300 119.800 0.121 0.000 2.167 803 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 803 Q C 2.220 178.314 176.000 0.156 0.000 0.970 803 Q CA 1.446 57.275 55.803 0.043 0.000 0.855 803 Q CB -0.148 28.510 28.738 -0.133 0.000 0.911 803 Q HN 0.525 nan 8.270 nan 0.000 0.438 804 Y N -0.069 120.345 120.300 0.191 0.000 2.263 804 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 804 Y C 2.222 178.247 175.900 0.207 0.000 1.130 804 Y CA 1.000 59.213 58.100 0.188 0.000 1.179 804 Y CB 0.414 38.941 38.460 0.112 0.000 0.998 804 Y HN 0.100 nan 8.280 nan 0.000 0.532 805 S N 0.051 115.956 115.700 0.341 0.000 2.575 805 S HA -0.037 4.434 4.470 0.001 0.000 0.237 805 S C 1.282 175.964 174.600 0.137 0.000 0.975 805 S CA -0.610 57.697 58.200 0.179 0.000 0.960 805 S CB -0.986 62.277 63.200 0.105 0.000 0.822 805 S HN 0.634 nan 8.310 nan 0.000 0.472 806 W N 1.023 122.363 121.300 0.066 0.000 2.364 806 W HA 0.002 4.662 4.660 0.000 0.000 0.281 806 W C 1.164 177.702 176.519 0.031 0.000 1.219 806 W CA 0.420 57.793 57.345 0.047 0.000 1.220 806 W CB -0.836 28.654 29.460 0.049 0.000 1.127 806 W HN 0.283 nan 8.180 nan 0.000 0.556 807 M N 0.722 119.806 119.600 -0.861 0.000 2.334 807 M HA -0.072 4.408 4.480 0.001 0.000 0.266 807 M C 2.029 178.105 176.300 -0.373 0.000 1.082 807 M CA 1.172 55.965 55.300 -0.846 0.000 1.141 807 M CB -1.013 31.106 32.600 -0.803 0.000 1.380 807 M HN 0.037 nan 8.290 nan 0.000 0.440 808 C N 0.259 119.410 119.300 -0.247 0.000 2.435 808 C HA -0.079 4.382 4.460 0.001 0.000 0.279 808 C C 2.735 177.645 174.990 -0.134 0.000 1.321 808 C CA 0.461 59.361 59.018 -0.198 0.000 1.752 808 C CB -1.288 26.309 27.740 -0.238 0.000 1.959 808 C HN 0.455 nan 8.230 nan 0.000 0.500 809 L N 0.282 121.437 121.223 -0.114 0.000 2.049 809 L HA -0.030 4.310 4.340 0.001 0.000 0.203 809 L C 2.527 179.384 176.870 -0.023 0.000 1.074 809 L CA 1.292 56.086 54.840 -0.078 0.000 0.749 809 L CB -0.549 41.460 42.059 -0.083 0.000 0.907 809 L HN 0.294 nan 8.230 nan 0.000 0.439 810 L N -0.448 120.740 121.223 -0.059 0.000 2.291 810 L HA -0.107 4.233 4.340 0.001 0.000 0.214 810 L C 2.762 179.622 176.870 -0.016 0.000 1.120 810 L CA 1.195 56.018 54.840 -0.028 0.000 0.799 810 L CB -0.653 41.384 42.059 -0.037 0.000 0.925 810 L HN 0.406 nan 8.230 nan 0.000 0.446 811 S N -0.308 115.368 115.700 -0.040 0.000 2.388 811 S HA -0.137 4.333 4.470 0.001 0.000 0.223 811 S C 1.956 176.622 174.600 0.110 0.000 1.034 811 S CA 0.267 58.456 58.200 -0.018 0.000 0.963 811 S CB -0.663 62.496 63.200 -0.069 0.000 0.827 811 S HN 0.281 nan 8.310 nan 0.000 0.481 812 F N 3.094 123.048 119.950 0.006 0.000 2.171 812 F HA 0.127 4.654 4.527 0.001 0.000 0.300 812 F C 2.589 178.570 175.800 0.302 0.000 1.090 812 F CA 0.596 58.689 58.000 0.156 0.000 1.293 812 F CB -0.913 38.150 39.000 0.105 0.000 1.013 812 F HN 0.321 nan 8.300 nan 0.000 0.486 813 A N -0.040 122.972 122.820 0.320 0.000 1.898 813 A HA -0.153 4.167 4.320 0.001 0.000 0.216 813 A C 2.113 179.795 177.584 0.163 0.000 1.181 813 A CA 1.599 53.808 52.037 0.286 0.000 0.620 813 A CB -1.254 17.853 19.000 0.179 0.000 0.819 813 A HN 0.442 nan 8.150 nan 0.000 0.442 814 L N 0.026 121.276 121.223 0.046 0.000 2.012 814 L HA -0.151 4.190 4.340 0.001 0.000 0.210 814 L C 2.541 179.362 176.870 -0.080 0.000 1.073 814 L CA 2.764 57.544 54.840 -0.100 0.000 0.748 814 L CB -0.963 40.942 42.059 -0.257 0.000 0.891 814 L HN 0.345 nan 8.230 nan 0.000 0.431 815 S N -0.907 114.775 115.700 -0.030 0.000 2.365 815 S HA -0.292 4.179 4.470 0.001 0.000 0.225 815 S C 1.847 176.546 174.600 0.164 0.000 1.039 815 S CA 1.676 59.855 58.200 -0.035 0.000 1.033 815 S CB -0.819 62.301 63.200 -0.133 0.000 0.887 815 S HN 0.719 nan 8.310 nan 0.000 0.447 816 W N 2.025 123.347 121.300 0.037 0.000 2.354 816 W HA -0.117 4.544 4.660 0.001 0.000 0.315 816 W C 2.224 178.669 176.519 -0.124 0.000 1.206 816 W CA 1.349 58.598 57.345 -0.161 0.000 1.290 816 W CB -0.491 28.501 29.460 -0.780 0.000 1.152 816 W HN 0.334 nan 8.180 nan 0.000 0.489 817 R N 0.259 120.668 120.500 -0.152 0.000 2.096 817 R HA -0.130 4.210 4.340 0.001 0.000 0.235 817 R C 2.417 178.568 176.300 -0.250 0.000 1.127 817 R CA 1.904 57.861 56.100 -0.237 0.000 0.968 817 R CB -0.695 29.556 30.300 -0.082 0.000 0.861 817 R HN 0.074 nan 8.270 nan 0.000 0.440 818 S N 0.211 115.830 115.700 -0.135 0.000 2.402 818 S HA -0.166 4.304 4.470 0.001 0.000 0.229 818 S C 1.539 176.067 174.600 -0.120 0.000 1.021 818 S CA 1.059 59.212 58.200 -0.079 0.000 0.974 818 S CB -0.280 62.865 63.200 -0.092 0.000 0.800 818 S HN 0.422 nan 8.310 nan 0.000 0.484 819 Y N 1.831 121.943 120.300 -0.313 0.000 2.337 819 Y HA 0.131 4.682 4.550 0.001 0.000 0.293 819 Y C 1.951 177.557 175.900 -0.489 0.000 1.123 819 Y CA 1.044 58.932 58.100 -0.354 0.000 1.201 819 Y CB -0.056 38.242 38.460 -0.270 0.000 1.011 819 Y HN -0.067 nan 8.280 nan 0.000 0.545 820 K N -0.497 119.350 120.400 -0.923 0.000 2.063 820 K HA -0.052 4.268 4.320 0.001 0.000 0.204 820 K C 1.938 178.133 176.600 -0.674 0.000 1.039 820 K CA 1.589 57.274 56.287 -1.003 0.000 0.957 820 K CB -0.680 31.177 32.500 -1.071 0.000 0.764 820 K HN 0.413 nan 8.250 nan 0.000 0.447 821 H N -0.193 118.503 119.070 -0.622 0.000 2.423 821 H HA -0.033 4.523 4.556 0.001 0.000 0.297 821 H C 1.048 176.207 175.328 -0.281 0.000 1.075 821 H CA 1.801 57.534 56.048 -0.524 0.000 1.342 821 H CB 0.201 29.395 29.762 -0.947 0.000 1.395 821 H HN 0.284 nan 8.280 nan 0.000 0.530 822 T N -3.488 111.009 114.554 -0.095 0.000 3.460 822 T HA 0.124 4.474 4.350 0.001 0.000 0.304 822 T C 0.286 174.930 174.700 -0.093 0.000 0.991 822 T CA -0.217 61.888 62.100 0.008 0.000 0.975 822 T CB -0.597 68.425 68.868 0.257 0.000 1.196 822 T HN 0.212 nan 8.240 nan 0.000 0.490 823 N N 1.857 120.437 118.700 -0.201 0.000 2.686 823 N HA -0.278 4.463 4.740 0.001 0.000 0.249 823 N C 0.241 175.701 175.510 -0.084 0.000 1.082 823 N CA 1.119 54.063 53.050 -0.177 0.000 0.725 823 N CB -1.786 36.614 38.487 -0.146 0.000 1.009 823 N HN 0.684 nan 8.380 nan 0.000 0.545 824 S N -3.057 112.581 115.700 -0.102 0.000 3.593 824 S HA -0.197 4.273 4.470 0.001 0.000 0.301 824 S C 0.783 175.240 174.600 -0.240 0.000 1.209 824 S CA 0.844 58.934 58.200 -0.183 0.000 0.878 824 S CB -1.018 62.066 63.200 -0.194 0.000 1.000 824 S HN 0.563 nan 8.310 nan 0.000 0.578 825 Q N -1.071 118.578 119.800 -0.252 0.000 2.398 825 Q HA 0.394 4.734 4.340 0.001 0.000 0.204 825 Q C 0.544 176.143 176.000 -0.668 0.000 0.932 825 Q CA 1.015 56.522 55.803 -0.492 0.000 0.916 825 Q CB 0.126 28.394 28.738 -0.783 0.000 1.024 825 Q HN 0.682 nan 8.270 nan 0.000 0.504 826 F N -1.213 118.837 119.950 0.168 0.000 3.205 826 F HA 0.469 4.997 4.527 0.001 0.000 0.336 826 F C -0.574 175.325 175.800 0.166 0.000 1.255 826 F CA -1.103 57.017 58.000 0.199 0.000 0.998 826 F CB 0.677 39.771 39.000 0.156 0.000 1.531 826 F HN -0.350 nan 8.300 nan 0.000 0.521 827 L N 1.049 122.505 121.223 0.388 0.000 2.427 827 L HA 0.297 4.637 4.340 0.001 0.000 0.264 827 L C -1.650 175.225 176.870 0.008 0.000 0.989 827 L CA -0.550 54.334 54.840 0.073 0.000 0.865 827 L CB 1.319 43.377 42.059 -0.001 0.000 1.209 827 L HN 0.485 nan 8.230 nan 0.000 0.430 828 Y N 3.030 123.240 120.300 -0.149 0.000 2.616 828 Y HA 0.138 4.688 4.550 0.001 0.000 0.350 828 Y C 0.596 176.352 175.900 -0.240 0.000 1.119 828 Y CA 0.086 58.108 58.100 -0.130 0.000 1.467 828 Y CB 0.158 38.525 38.460 -0.154 0.000 1.287 828 Y HN 0.464 nan 8.280 nan 0.000 0.504 829 F N 2.907 122.749 119.950 -0.179 0.000 2.187 829 F HA 0.219 4.747 4.527 0.001 0.000 0.295 829 F C 1.354 177.041 175.800 -0.188 0.000 1.091 829 F CA 1.047 58.943 58.000 -0.173 0.000 1.308 829 F CB -0.032 38.816 39.000 -0.254 0.000 1.030 829 F HN 0.460 nan 8.300 nan 0.000 0.487 830 A N -1.568 121.132 122.820 -0.200 0.000 2.610 830 A HA 0.498 4.818 4.320 0.001 0.000 0.291 830 A C -2.156 175.102 177.584 -0.544 0.000 1.086 830 A CA -1.051 50.838 52.037 -0.246 0.000 0.677 830 A CB 0.294 19.251 19.000 -0.073 0.000 1.278 830 A HN -0.144 nan 8.150 nan 0.000 0.414 831 P HA -0.119 nan 4.420 nan 0.000 0.219 831 P C 0.253 177.502 177.300 -0.085 0.000 1.146 831 P CA 1.877 64.891 63.100 -0.143 0.000 0.808 831 P CB 0.118 31.799 31.700 -0.032 0.000 0.779 832 D N -1.442 118.950 120.400 -0.012 0.000 2.525 832 D HA 0.163 4.803 4.640 0.001 0.000 0.229 832 D C -0.064 176.223 176.300 -0.021 0.000 1.202 832 D CA -0.285 53.736 54.000 0.035 0.000 0.828 832 D CB -0.362 40.519 40.800 0.136 0.000 1.008 832 D HN 0.091 nan 8.370 nan 0.000 0.493 833 L N 0.251 121.411 121.223 -0.104 0.000 2.635 833 L HA 0.221 4.561 4.340 0.001 0.000 0.251 833 L C -1.901 174.948 176.870 -0.035 0.000 1.056 833 L CA -0.422 54.401 54.840 -0.028 0.000 0.936 833 L CB 1.561 43.627 42.059 0.012 0.000 1.162 833 L HN -0.159 nan 8.230 nan 0.000 0.481 834 V N 3.758 123.651 119.914 -0.035 0.000 2.328 834 V HA 0.389 4.510 4.120 0.001 0.000 0.278 834 V C 0.098 176.310 176.094 0.197 0.000 1.021 834 V CA -0.407 61.894 62.300 0.001 0.000 0.838 834 V CB 0.973 32.738 31.823 -0.097 0.000 0.999 834 V HN 0.431 nan 8.190 nan 0.000 0.447 835 F N 4.265 124.297 119.950 0.136 0.000 2.502 835 F HA 0.231 4.758 4.527 0.001 0.000 0.371 835 F C 0.836 176.705 175.800 0.115 0.000 1.083 835 F CA 0.092 58.191 58.000 0.165 0.000 1.174 835 F CB 0.155 39.391 39.000 0.393 0.000 1.096 835 F HN 0.566 nan 8.300 nan 0.000 0.545 836 N N 2.529 121.210 118.700 -0.032 0.000 2.443 836 N HA 0.125 4.865 4.740 0.001 0.000 0.293 836 N C 0.783 176.307 175.510 0.023 0.000 1.159 836 N CA -0.643 52.399 53.050 -0.014 0.000 0.904 836 N CB 1.127 39.514 38.487 -0.167 0.000 1.214 836 N HN 0.564 nan 8.380 nan 0.000 0.513 837 E N 0.509 120.791 120.200 0.137 0.000 2.396 837 E HA -0.243 4.107 4.350 0.001 0.000 0.200 837 E C 0.736 177.401 176.600 0.110 0.000 1.023 837 E CA 0.868 57.361 56.400 0.155 0.000 0.857 837 E CB 0.188 30.006 29.700 0.196 0.000 0.775 837 E HN 0.587 nan 8.360 nan 0.000 0.525 838 E N 2.174 122.377 120.200 0.006 0.000 2.001 838 E HA -0.192 4.159 4.350 0.001 0.000 0.193 838 E C 1.837 178.379 176.600 -0.096 0.000 0.994 838 E CA 1.918 58.293 56.400 -0.041 0.000 0.815 838 E CB -0.061 29.592 29.700 -0.079 0.000 0.770 838 E HN 0.218 nan 8.360 nan 0.000 0.453 839 K N 0.000 120.254 120.400 -0.244 0.000 2.432 839 K HA 0.012 4.332 4.320 0.001 0.000 0.196 839 K C 2.109 178.388 176.600 -0.534 0.000 1.038 839 K CA 1.009 57.062 56.287 -0.390 0.000 0.986 839 K CB -0.212 31.961 32.500 -0.544 0.000 0.782 839 K HN 0.216 nan 8.250 nan 0.000 0.485 840 M N 0.661 120.014 119.600 -0.411 0.000 2.476 840 M HA -0.060 4.420 4.480 0.001 0.000 0.262 840 M C 1.031 177.294 176.300 -0.061 0.000 1.079 840 M CA 1.291 56.481 55.300 -0.183 0.000 1.104 840 M CB 0.132 32.762 32.600 0.050 0.000 1.409 840 M HN 0.240 nan 8.290 nan 0.000 0.467 841 H N -1.105 117.938 119.070 -0.045 0.000 2.622 841 H HA 0.190 4.746 4.556 0.001 0.000 0.269 841 H C 1.273 176.572 175.328 -0.048 0.000 0.977 841 H CA 0.392 56.409 56.048 -0.051 0.000 1.179 841 H CB 0.684 30.351 29.762 -0.159 0.000 1.458 841 H HN 0.440 nan 8.280 nan 0.000 0.531 842 Q N 0.045 119.854 119.800 0.017 0.000 2.391 842 Q HA 0.030 4.370 4.340 0.001 0.000 0.211 842 Q C 1.901 177.912 176.000 0.019 0.000 0.908 842 Q CA 0.492 56.294 55.803 -0.002 0.000 0.920 842 Q CB 0.417 29.121 28.738 -0.057 0.000 1.056 842 Q HN 0.327 nan 8.270 nan 0.000 0.523 843 S N -0.279 115.433 115.700 0.021 0.000 2.603 843 S HA 0.311 4.781 4.470 0.001 0.000 0.220 843 S C 1.241 175.917 174.600 0.128 0.000 0.967 843 S CA 0.493 58.755 58.200 0.104 0.000 0.920 843 S CB 0.103 63.447 63.200 0.240 0.000 0.773 843 S HN 0.303 nan 8.310 nan 0.000 0.529 844 A N 0.575 123.465 122.820 0.116 0.000 2.910 844 A HA -0.245 4.076 4.320 0.001 0.000 0.267 844 A C 1.009 178.671 177.584 0.131 0.000 1.310 844 A CA 1.574 53.699 52.037 0.146 0.000 0.934 844 A CB -2.498 16.610 19.000 0.179 0.000 1.057 844 A HN 0.640 nan 8.150 nan 0.000 0.742 845 M N -1.291 118.347 119.600 0.063 0.000 2.475 845 M HA 0.245 4.725 4.480 0.001 0.000 0.261 845 M C 0.408 176.674 176.300 -0.056 0.000 1.177 845 M CA -0.262 54.980 55.300 -0.096 0.000 0.979 845 M CB 0.096 32.596 32.600 -0.167 0.000 1.482 845 M HN 0.515 nan 8.290 nan 0.000 0.484 846 Y N 1.814 122.037 120.300 -0.128 0.000 2.459 846 Y HA -0.108 4.442 4.550 0.001 0.000 0.349 846 Y C 0.955 176.785 175.900 -0.118 0.000 1.266 846 Y CA 1.079 59.058 58.100 -0.202 0.000 1.483 846 Y CB 0.588 38.809 38.460 -0.398 0.000 1.362 846 Y HN 0.346 nan 8.280 nan 0.000 0.628 847 E N 1.665 121.445 120.200 -0.699 0.000 3.070 847 E HA -0.274 4.077 4.350 0.001 0.000 0.285 847 E C -0.165 176.289 176.600 -0.243 0.000 0.972 847 E CA 1.138 57.310 56.400 -0.381 0.000 0.915 847 E CB -1.638 28.016 29.700 -0.077 0.000 1.466 847 E HN 0.707 nan 8.360 nan 0.000 0.432 848 L N -2.024 119.035 121.223 -0.275 0.000 2.718 848 L HA 0.179 4.520 4.340 0.001 0.000 0.247 848 L C 1.831 178.590 176.870 -0.184 0.000 1.028 848 L CA 0.960 55.673 54.840 -0.212 0.000 1.031 848 L CB 0.025 41.914 42.059 -0.282 0.000 1.910 848 L HN 0.187 nan 8.230 nan 0.000 0.526 849 C N 0.468 119.666 119.300 -0.170 0.000 2.432 849 C HA -0.077 4.383 4.460 0.001 0.000 0.282 849 C C 2.593 177.530 174.990 -0.089 0.000 1.388 849 C CA 0.878 59.863 59.018 -0.056 0.000 1.777 849 C CB -0.653 27.139 27.740 0.086 0.000 1.882 849 C HN 0.606 nan 8.230 nan 0.000 0.520 850 Q N 1.476 121.144 119.800 -0.220 0.000 2.119 850 Q HA -0.104 4.236 4.340 0.001 0.000 0.201 850 Q C 2.255 178.197 176.000 -0.097 0.000 0.972 850 Q CA 2.210 57.891 55.803 -0.204 0.000 0.847 850 Q CB -0.543 27.985 28.738 -0.351 0.000 0.903 850 Q HN 0.636 nan 8.270 nan 0.000 0.433 851 G N 1.084 109.817 108.800 -0.111 0.000 2.459 851 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 851 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 851 G C 1.342 176.193 174.900 -0.081 0.000 1.183 851 G CA 1.204 46.253 45.100 -0.086 0.000 0.776 851 G HN 0.318 nan 8.290 nan 0.000 0.552 852 M N -0.085 119.465 119.600 -0.083 0.000 2.132 852 M HA 0.023 4.503 4.480 0.001 0.000 0.263 852 M C 2.145 178.368 176.300 -0.128 0.000 1.065 852 M CA 1.023 56.257 55.300 -0.112 0.000 1.122 852 M CB -0.693 31.836 32.600 -0.118 0.000 1.365 852 M HN 0.441 nan 8.290 nan 0.000 0.411 853 H N -0.526 118.453 119.070 -0.152 0.000 2.422 853 H HA -0.131 4.425 4.556 0.001 0.000 0.298 853 H C 1.785 177.016 175.328 -0.162 0.000 1.098 853 H CA 1.428 57.392 56.048 -0.140 0.000 1.315 853 H CB 0.176 29.880 29.762 -0.095 0.000 1.382 853 H HN 0.371 nan 8.280 nan 0.000 0.523 854 Q N 0.074 119.865 119.800 -0.016 0.000 2.167 854 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 854 Q C 2.454 178.326 176.000 -0.215 0.000 0.970 854 Q CA 0.545 56.307 55.803 -0.067 0.000 0.855 854 Q CB 0.173 28.880 28.738 -0.052 0.000 0.911 854 Q HN 0.504 nan 8.270 nan 0.000 0.438 855 I N 0.544 120.944 120.570 -0.283 0.000 2.233 855 I HA -0.203 3.968 4.170 0.001 0.000 0.243 855 I C 2.431 178.064 176.117 -0.806 0.000 1.093 855 I CA 1.423 62.440 61.300 -0.472 0.000 1.380 855 I CB -1.600 36.160 38.000 -0.401 0.000 1.067 855 I HN 0.144 nan 8.210 nan 0.000 0.413 856 S N 1.189 116.503 115.700 -0.642 0.000 2.419 856 S HA -0.108 4.363 4.470 0.001 0.000 0.233 856 S C 2.058 176.379 174.600 -0.465 0.000 1.016 856 S CA 0.846 58.700 58.200 -0.576 0.000 0.974 856 S CB -0.866 62.107 63.200 -0.378 0.000 0.786 856 S HN 0.429 nan 8.310 nan 0.000 0.492 857 L N 0.694 121.659 121.223 -0.430 0.000 2.093 857 L HA -0.061 4.279 4.340 0.001 0.000 0.208 857 L C 3.208 179.938 176.870 -0.234 0.000 1.085 857 L CA 1.186 55.857 54.840 -0.281 0.000 0.755 857 L CB -0.565 41.376 42.059 -0.196 0.000 0.904 857 L HN 0.372 nan 8.230 nan 0.000 0.435 858 Q N -0.500 119.124 119.800 -0.293 0.000 2.084 858 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 858 Q C 2.290 178.226 176.000 -0.108 0.000 0.978 858 Q CA 1.535 57.222 55.803 -0.194 0.000 0.844 858 Q CB -0.142 28.466 28.738 -0.216 0.000 0.898 858 Q HN 0.399 nan 8.270 nan 0.000 0.426 859 F N 0.087 119.837 119.950 -0.334 0.000 2.161 859 F HA -0.172 4.355 4.527 0.001 0.000 0.300 859 F C 2.431 177.787 175.800 -0.741 0.000 1.089 859 F CA 0.567 58.215 58.000 -0.586 0.000 1.282 859 F CB -1.177 37.291 39.000 -0.886 0.000 1.010 859 F HN -0.127 nan 8.300 nan 0.000 0.485 860 V N 0.098 119.794 119.914 -0.363 0.000 2.427 860 V HA -0.200 3.920 4.120 0.001 0.000 0.248 860 V C 2.590 178.652 176.094 -0.054 0.000 1.051 860 V CA 1.805 64.025 62.300 -0.134 0.000 1.048 860 V CB -0.686 31.128 31.823 -0.014 0.000 0.666 860 V HN 0.248 nan 8.190 nan 0.000 0.456 861 R N 0.270 120.732 120.500 -0.064 0.000 2.119 861 R HA 0.029 4.369 4.340 0.001 0.000 0.222 861 R C 1.921 178.217 176.300 -0.006 0.000 1.088 861 R CA 1.199 57.284 56.100 -0.026 0.000 0.984 861 R CB -0.061 30.221 30.300 -0.029 0.000 0.884 861 R HN 0.494 nan 8.270 nan 0.000 0.447 862 L N 0.516 121.735 121.223 -0.006 0.000 2.567 862 L HA 0.143 4.483 4.340 0.001 0.000 0.225 862 L C 0.243 177.127 176.870 0.024 0.000 1.119 862 L CA -0.090 54.764 54.840 0.023 0.000 0.871 862 L CB -0.015 42.076 42.059 0.053 0.000 1.036 862 L HN 0.102 nan 8.230 nan 0.000 0.459 863 Q N 1.238 121.039 119.800 0.001 0.000 2.453 863 Q HA -0.198 4.142 4.340 0.001 0.000 0.350 863 Q C -0.590 175.450 176.000 0.066 0.000 1.447 863 Q CA 0.346 56.181 55.803 0.053 0.000 0.968 863 Q CB -1.248 27.532 28.738 0.071 0.000 1.175 863 Q HN 0.276 nan 8.270 nan 0.000 0.354 864 L N 1.239 122.458 121.223 -0.006 0.000 2.410 864 L HA 0.396 4.736 4.340 0.001 0.000 0.273 864 L C 0.632 177.643 176.870 0.234 0.000 1.144 864 L CA 1.125 55.989 54.840 0.039 0.000 0.863 864 L CB 0.824 42.779 42.059 -0.173 0.000 1.140 864 L HN 0.454 nan 8.230 nan 0.000 0.463 865 T N 1.858 116.524 114.554 0.187 0.000 2.909 865 T HA 0.130 4.481 4.350 0.001 0.000 0.289 865 T C 1.027 175.864 174.700 0.229 0.000 1.005 865 T CA -0.348 61.897 62.100 0.240 0.000 1.084 865 T CB 0.430 69.387 68.868 0.148 0.000 0.975 865 T HN 0.477 nan 8.240 nan 0.000 0.509 866 F N 1.971 121.981 119.950 0.099 0.000 2.250 866 F HA 0.003 4.531 4.527 0.001 0.000 0.301 866 F C 2.062 177.799 175.800 -0.105 0.000 1.077 866 F CA 1.490 59.394 58.000 -0.159 0.000 1.348 866 F CB -0.476 38.533 39.000 0.016 0.000 1.040 866 F HN 0.830 nan 8.300 nan 0.000 0.509 867 E N -0.301 119.888 120.200 -0.017 0.000 2.152 867 E HA -0.174 4.177 4.350 0.001 0.000 0.192 867 E C 2.031 178.568 176.600 -0.105 0.000 0.983 867 E CA 1.361 57.700 56.400 -0.103 0.000 0.818 867 E CB -0.127 29.570 29.700 -0.005 0.000 0.758 867 E HN 0.547 nan 8.360 nan 0.000 0.467 868 E N -0.222 119.950 120.200 -0.046 0.000 2.076 868 E HA -0.162 4.189 4.350 0.001 0.000 0.190 868 E C 1.712 178.275 176.600 -0.062 0.000 0.979 868 E CA 0.603 56.990 56.400 -0.021 0.000 0.807 868 E CB -0.109 29.607 29.700 0.028 0.000 0.761 868 E HN 0.282 nan 8.360 nan 0.000 0.454 869 Y N 1.871 121.989 120.300 -0.302 0.000 2.224 869 Y HA -0.241 4.309 4.550 0.001 0.000 0.289 869 Y C 2.487 178.188 175.900 -0.332 0.000 1.146 869 Y CA 2.000 59.852 58.100 -0.413 0.000 1.182 869 Y CB -0.488 37.371 38.460 -1.001 0.000 0.983 869 Y HN 0.053 nan 8.280 nan 0.000 0.524 870 T N -1.994 112.174 114.554 -0.643 0.000 2.942 870 T HA -0.051 4.299 4.350 0.001 0.000 0.265 870 T C 1.862 176.375 174.700 -0.312 0.000 1.062 870 T CA 1.292 63.014 62.100 -0.630 0.000 1.139 870 T CB -0.485 68.043 68.868 -0.567 0.000 0.883 870 T HN 0.368 nan 8.240 nan 0.000 0.468 871 I N 0.298 120.759 120.570 -0.183 0.000 2.716 871 I HA 0.115 4.285 4.170 0.001 0.000 0.259 871 I C 2.493 178.566 176.117 -0.073 0.000 1.172 871 I CA 0.836 62.115 61.300 -0.034 0.000 1.478 871 I CB -0.569 37.461 38.000 0.050 0.000 1.104 871 I HN 0.302 nan 8.210 nan 0.000 0.439 872 M N 0.603 120.138 119.600 -0.108 0.000 2.175 872 M HA -0.199 4.281 4.480 0.001 0.000 0.264 872 M C 2.306 178.432 176.300 -0.290 0.000 1.063 872 M CA 1.655 56.879 55.300 -0.127 0.000 1.119 872 M CB -0.260 32.342 32.600 0.003 0.000 1.377 872 M HN 0.024 nan 8.290 nan 0.000 0.415 873 K N 0.227 120.433 120.400 -0.323 0.000 2.063 873 K HA -0.138 4.183 4.320 0.001 0.000 0.208 873 K C 1.615 178.093 176.600 -0.204 0.000 1.048 873 K CA 1.297 57.367 56.287 -0.361 0.000 0.928 873 K CB -0.056 32.156 32.500 -0.480 0.000 0.713 873 K HN 0.113 nan 8.250 nan 0.000 0.442 874 V N 1.529 121.339 119.914 -0.173 0.000 2.332 874 V HA -0.273 3.848 4.120 0.001 0.000 0.248 874 V C 2.255 178.194 176.094 -0.258 0.000 1.055 874 V CA 1.722 63.864 62.300 -0.263 0.000 1.038 874 V CB -0.395 31.010 31.823 -0.696 0.000 0.651 874 V HN 0.342 nan 8.190 nan 0.000 0.450 875 L N -0.784 120.321 121.223 -0.198 0.000 2.046 875 L HA -0.195 4.145 4.340 0.001 0.000 0.208 875 L C 2.403 179.205 176.870 -0.113 0.000 1.077 875 L CA 1.475 56.260 54.840 -0.093 0.000 0.747 875 L CB -0.517 41.559 42.059 0.028 0.000 0.896 875 L HN 0.318 nan 8.230 nan 0.000 0.432 876 L N -0.604 120.496 121.223 -0.205 0.000 2.131 876 L HA -0.224 4.116 4.340 0.001 0.000 0.210 876 L C 2.498 179.305 176.870 -0.106 0.000 1.092 876 L CA 0.680 55.377 54.840 -0.238 0.000 0.759 876 L CB -0.427 41.398 42.059 -0.391 0.000 0.903 876 L HN 0.302 nan 8.230 nan 0.000 0.435 877 L N -0.107 121.085 121.223 -0.051 0.000 2.275 877 L HA -0.099 4.242 4.340 0.001 0.000 0.215 877 L C 1.559 178.506 176.870 0.129 0.000 1.119 877 L CA 1.630 56.491 54.840 0.035 0.000 0.790 877 L CB -0.125 41.910 42.059 -0.041 0.000 0.919 877 L HN 0.168 nan 8.230 nan 0.000 0.443 878 L N -1.597 119.688 121.223 0.103 0.000 2.965 878 L HA 0.253 4.593 4.340 0.001 0.000 0.254 878 L C 1.680 178.650 176.870 0.165 0.000 1.220 878 L CA -0.194 54.795 54.840 0.248 0.000 1.023 878 L CB -0.182 41.967 42.059 0.151 0.000 1.355 878 L HN -0.000 nan 8.230 nan 0.000 0.545 879 S N -0.326 115.415 115.700 0.068 0.000 2.335 879 S HA -0.010 4.460 4.470 0.001 0.000 0.217 879 S C 1.011 175.653 174.600 0.069 0.000 1.032 879 S CA 1.005 59.233 58.200 0.046 0.000 0.985 879 S CB 0.134 63.294 63.200 -0.066 0.000 0.896 879 S HN 0.426 nan 8.310 nan 0.000 0.445 880 T N 2.751 117.334 114.554 0.047 0.000 2.929 880 T HA 0.732 5.082 4.350 0.001 0.000 0.284 880 T C -0.074 174.449 174.700 -0.296 0.000 1.014 880 T CA -0.561 61.450 62.100 -0.148 0.000 1.051 880 T CB 1.293 70.060 68.868 -0.167 0.000 1.028 880 T HN 0.401 nan 8.240 nan 0.000 0.485 881 I N -1.440 118.836 120.570 -0.489 0.000 3.195 881 I HA 0.665 4.835 4.170 0.001 0.000 0.313 881 I C -3.300 172.495 176.117 -0.536 0.000 1.237 881 I CA -3.536 57.474 61.300 -0.484 0.000 0.963 881 I CB 2.082 39.846 38.000 -0.393 0.000 1.278 881 I HN 0.293 nan 8.210 nan 0.000 0.460 882 P HA 0.232 nan 4.420 nan 0.000 0.271 882 P C 0.445 177.678 177.300 -0.112 0.000 1.216 882 P CA -0.070 62.969 63.100 -0.102 0.000 0.776 882 P CB 0.972 32.696 31.700 0.041 0.000 0.881 883 K N 3.061 123.419 120.400 -0.070 0.000 2.211 883 K HA -0.184 4.136 4.320 0.001 0.000 0.204 883 K C 1.203 177.779 176.600 -0.040 0.000 1.047 883 K CA 2.232 58.486 56.287 -0.056 0.000 0.935 883 K CB -1.545 30.938 32.500 -0.029 0.000 0.728 883 K HN 0.750 nan 8.250 nan 0.000 0.452 884 D N -1.605 118.779 120.400 -0.026 0.000 2.234 884 D HA 0.176 4.816 4.640 0.001 0.000 0.205 884 D C 1.104 177.383 176.300 -0.035 0.000 0.962 884 D CA 0.977 54.965 54.000 -0.021 0.000 0.855 884 D CB -0.130 40.666 40.800 -0.006 0.000 0.951 884 D HN 0.718 nan 8.370 nan 0.000 0.500 885 G N -0.039 108.726 108.800 -0.058 0.000 2.462 885 G HA2 0.020 3.980 3.960 0.001 0.000 0.685 885 G HA3 0.020 3.980 3.960 0.001 0.000 0.685 885 G C -1.256 173.588 174.900 -0.092 0.000 1.295 885 G CA -0.480 44.570 45.100 -0.084 0.000 0.941 885 G HN 0.210 nan 8.290 nan 0.000 0.554 886 L N -0.252 120.897 121.223 -0.123 0.000 2.334 886 L HA 0.530 4.870 4.340 0.001 0.000 0.270 886 L C 1.670 178.498 176.870 -0.070 0.000 1.018 886 L CA -1.063 53.705 54.840 -0.121 0.000 0.811 886 L CB 1.617 43.547 42.059 -0.215 0.000 1.271 886 L HN 0.721 nan 8.230 nan 0.000 0.443 887 K N -0.117 120.248 120.400 -0.058 0.000 2.520 887 K HA -0.018 4.303 4.320 0.001 0.000 0.197 887 K C -0.041 176.540 176.600 -0.032 0.000 1.043 887 K CA 0.746 57.009 56.287 -0.040 0.000 0.944 887 K CB -0.027 32.450 32.500 -0.038 0.000 0.770 887 K HN 0.449 nan 8.250 nan 0.000 0.480 888 S N 0.147 115.827 115.700 -0.033 0.000 2.593 888 S HA 0.055 4.526 4.470 0.001 0.000 0.178 888 S C 0.198 174.815 174.600 0.029 0.000 1.114 888 S CA -0.529 57.667 58.200 -0.007 0.000 1.199 888 S CB 0.980 64.173 63.200 -0.012 0.000 1.564 888 S HN 0.101 nan 8.310 nan 0.000 0.407 889 Q N 2.876 122.689 119.800 0.022 0.000 2.112 889 Q HA -0.114 4.227 4.340 0.001 0.000 0.206 889 Q C 2.003 178.098 176.000 0.158 0.000 0.987 889 Q CA 2.499 58.344 55.803 0.071 0.000 0.858 889 Q CB -0.368 28.388 28.738 0.031 0.000 0.905 889 Q HN 0.740 nan 8.270 nan 0.000 0.420 890 A N -0.154 122.720 122.820 0.090 0.000 1.897 890 A HA 0.054 4.375 4.320 0.001 0.000 0.215 890 A C 2.280 179.906 177.584 0.071 0.000 1.181 890 A CA 1.629 53.710 52.037 0.074 0.000 0.620 890 A CB -1.124 17.899 19.000 0.038 0.000 0.821 890 A HN 0.504 nan 8.150 nan 0.000 0.443 891 A N -0.840 122.020 122.820 0.067 0.000 1.940 891 A HA -0.102 4.219 4.320 0.001 0.000 0.219 891 A C 2.041 179.672 177.584 0.078 0.000 1.176 891 A CA 1.759 53.825 52.037 0.049 0.000 0.631 891 A CB -0.745 18.273 19.000 0.030 0.000 0.814 891 A HN 0.766 nan 8.150 nan 0.000 0.446 892 F N 0.652 120.583 119.950 -0.032 0.000 2.060 892 F HA -0.118 4.409 4.527 0.000 0.000 0.295 892 F C 2.107 177.910 175.800 0.003 0.000 1.120 892 F CA 2.242 60.228 58.000 -0.024 0.000 1.205 892 F CB -0.568 38.412 39.000 -0.033 0.000 0.986 892 F HN 0.280 nan 8.300 nan 0.000 0.470 893 E N 0.531 120.713 120.200 -0.029 0.000 2.086 893 E HA -0.282 4.068 4.350 0.001 0.000 0.200 893 E C 2.321 178.822 176.600 -0.165 0.000 1.012 893 E CA 1.953 58.264 56.400 -0.148 0.000 0.812 893 E CB -0.429 29.287 29.700 0.026 0.000 0.743 893 E HN 0.560 nan 8.360 nan 0.000 0.453 894 E N -0.365 119.786 120.200 -0.081 0.000 2.051 894 E HA -0.219 4.131 4.350 0.001 0.000 0.192 894 E C 2.044 178.597 176.600 -0.078 0.000 0.991 894 E CA 1.098 57.462 56.400 -0.061 0.000 0.799 894 E CB -0.171 29.511 29.700 -0.030 0.000 0.748 894 E HN 0.275 nan 8.360 nan 0.000 0.449 895 M N 0.977 120.526 119.600 -0.084 0.000 2.073 895 M HA -0.242 4.238 4.480 0.001 0.000 0.258 895 M C 2.435 178.725 176.300 -0.016 0.000 1.070 895 M CA 1.719 56.999 55.300 -0.033 0.000 1.103 895 M CB -0.695 31.900 32.600 -0.008 0.000 1.321 895 M HN 0.036 nan 8.290 nan 0.000 0.405 896 R N -0.997 119.371 120.500 -0.220 0.000 2.073 896 R HA -0.143 4.197 4.340 0.001 0.000 0.234 896 R C 1.924 178.214 176.300 -0.018 0.000 1.134 896 R CA 2.313 58.305 56.100 -0.181 0.000 0.952 896 R CB -0.500 29.498 30.300 -0.503 0.000 0.850 896 R HN 0.355 nan 8.270 nan 0.000 0.433 897 T N 1.555 116.074 114.554 -0.057 0.000 2.759 897 T HA -0.105 4.245 4.350 0.001 0.000 0.269 897 T C 1.420 176.129 174.700 0.015 0.000 1.042 897 T CA 1.590 63.694 62.100 0.006 0.000 1.140 897 T CB -0.318 68.542 68.868 -0.014 0.000 0.864 897 T HN 0.398 nan 8.240 nan 0.000 0.455 898 N N 0.338 119.025 118.700 -0.021 0.000 2.223 898 N HA -0.065 4.675 4.740 0.001 0.000 0.185 898 N C 1.387 176.828 175.510 -0.116 0.000 1.016 898 N CA 1.004 54.004 53.050 -0.083 0.000 0.863 898 N CB -0.400 38.008 38.487 -0.131 0.000 0.983 898 N HN 0.458 nan 8.380 nan 0.000 0.429 899 Y N 1.001 121.287 120.300 -0.024 0.000 2.457 899 Y HA 0.186 4.736 4.550 0.001 0.000 0.292 899 Y C 2.142 178.059 175.900 0.028 0.000 1.125 899 Y CA 0.210 58.305 58.100 -0.008 0.000 1.254 899 Y CB -0.027 38.426 38.460 -0.011 0.000 1.012 899 Y HN -0.009 nan 8.280 nan 0.000 0.555 900 I N -0.672 120.011 120.570 0.188 0.000 2.235 900 I HA -0.242 3.929 4.170 0.001 0.000 0.241 900 I C 1.893 178.058 176.117 0.079 0.000 1.085 900 I CA 1.099 62.524 61.300 0.208 0.000 1.378 900 I CB -0.157 37.995 38.000 0.254 0.000 1.076 900 I HN -0.081 nan 8.210 nan 0.000 0.415 901 K N 0.638 121.038 120.400 0.000 0.000 2.280 901 K HA -0.198 4.122 4.320 0.001 0.000 0.202 901 K C 1.838 178.384 176.600 -0.089 0.000 1.047 901 K CA 0.932 57.169 56.287 -0.083 0.000 0.942 901 K CB -0.233 32.221 32.500 -0.077 0.000 0.739 901 K HN 0.132 nan 8.250 nan 0.000 0.457 902 E N 0.142 120.306 120.200 -0.059 0.000 2.072 902 E HA -0.091 4.259 4.350 0.001 0.000 0.190 902 E C 1.621 178.210 176.600 -0.018 0.000 0.982 902 E CA 0.674 57.036 56.400 -0.063 0.000 0.803 902 E CB -0.171 29.468 29.700 -0.101 0.000 0.755 902 E HN 0.149 nan 8.360 nan 0.000 0.453 903 L N 0.527 121.774 121.223 0.039 0.000 2.109 903 L HA 0.032 4.373 4.340 0.001 0.000 0.207 903 L C 2.335 179.231 176.870 0.043 0.000 1.086 903 L CA 1.642 56.530 54.840 0.080 0.000 0.760 903 L CB -0.397 41.761 42.059 0.165 0.000 0.910 903 L HN 0.025 nan 8.230 nan 0.000 0.437 904 R N -0.322 120.104 120.500 -0.124 0.000 2.073 904 R HA -0.228 4.113 4.340 0.001 0.000 0.234 904 R C 2.435 178.614 176.300 -0.202 0.000 1.134 904 R CA 1.957 57.802 56.100 -0.425 0.000 0.952 904 R CB -0.192 29.660 30.300 -0.747 0.000 0.850 904 R HN 0.371 nan 8.270 nan 0.000 0.433 905 K N 0.095 120.413 120.400 -0.137 0.000 2.002 905 K HA -0.223 4.097 4.320 0.001 0.000 0.209 905 K C 2.140 178.715 176.600 -0.043 0.000 1.048 905 K CA 1.887 58.123 56.287 -0.086 0.000 0.930 905 K CB -0.186 32.270 32.500 -0.074 0.000 0.714 905 K HN 0.057 nan 8.250 nan 0.000 0.438 906 M N 1.270 120.856 119.600 -0.022 0.000 2.073 906 M HA -0.109 4.371 4.480 0.001 0.000 0.258 906 M C 0.595 176.909 176.300 0.023 0.000 1.070 906 M CA 1.550 56.852 55.300 0.004 0.000 1.103 906 M CB -0.575 32.032 32.600 0.013 0.000 1.321 906 M HN -0.062 nan 8.290 nan 0.000 0.405 920 R N 0.292 120.884 120.500 0.153 0.000 2.236 920 R HA 0.022 4.363 4.340 0.001 0.000 0.208 920 R C 1.904 178.306 176.300 0.171 0.000 1.036 920 R CA 0.962 57.147 56.100 0.141 0.000 1.001 920 R CB -0.251 30.113 30.300 0.108 0.000 0.896 920 R HN 0.170 nan 8.270 nan 0.000 0.464 921 F N 0.348 120.336 119.950 0.063 0.000 2.546 921 F HA -0.135 4.393 4.527 0.000 0.000 0.298 921 F C 1.240 177.073 175.800 0.055 0.000 1.120 921 F CA 0.741 58.757 58.000 0.027 0.000 1.456 921 F CB -0.120 38.891 39.000 0.018 0.000 1.088 921 F HN 0.044 nan 8.300 nan 0.000 0.572 922 Y N 0.543 120.776 120.300 -0.111 0.000 2.262 922 Y HA 0.018 4.569 4.550 0.000 0.000 0.295 922 Y C 2.480 178.315 175.900 -0.108 0.000 1.121 922 Y CA 1.494 59.505 58.100 -0.149 0.000 1.144 922 Y CB -0.564 37.870 38.460 -0.044 0.000 1.043 922 Y HN 0.022 nan 8.280 nan 0.000 0.528 923 Q N 0.014 119.848 119.800 0.058 0.000 2.500 923 Q HA -0.102 4.239 4.340 0.001 0.000 0.213 923 Q C 1.669 177.643 176.000 -0.043 0.000 0.974 923 Q CA 0.973 56.784 55.803 0.013 0.000 0.918 923 Q CB 0.079 28.860 28.738 0.072 0.000 0.980 923 Q HN 0.538 nan 8.270 nan 0.000 0.505 924 L N -1.271 119.884 121.223 -0.114 0.000 2.349 924 L HA -0.026 4.314 4.340 0.001 0.000 0.200 924 L C 2.372 179.092 176.870 -0.250 0.000 1.064 924 L CA 1.064 55.838 54.840 -0.110 0.000 0.821 924 L CB -0.222 41.794 42.059 -0.072 0.000 1.027 924 L HN 0.186 nan 8.230 nan 0.000 0.476 925 T N -3.038 111.194 114.554 -0.537 0.000 3.007 925 T HA -0.100 4.250 4.350 0.001 0.000 0.270 925 T C 1.791 176.282 174.700 -0.348 0.000 1.107 925 T CA 0.695 62.321 62.100 -0.791 0.000 1.118 925 T CB -0.070 67.980 68.868 -1.364 0.000 0.889 925 T HN 0.021 nan 8.240 nan 0.000 0.506 926 K N 0.635 120.882 120.400 -0.255 0.000 2.211 926 K HA 0.324 4.644 4.320 0.001 0.000 0.201 926 K C 2.113 178.698 176.600 -0.025 0.000 1.052 926 K CA 0.294 56.510 56.287 -0.118 0.000 0.973 926 K CB -0.490 31.889 32.500 -0.202 0.000 0.766 926 K HN 0.392 nan 8.250 nan 0.000 0.466 927 L N 1.081 122.292 121.223 -0.020 0.000 2.141 927 L HA -0.089 4.251 4.340 0.001 0.000 0.209 927 L C 1.974 178.879 176.870 0.059 0.000 1.094 927 L CA 0.939 55.812 54.840 0.055 0.000 0.763 927 L CB -0.097 42.043 42.059 0.135 0.000 0.908 927 L HN 0.045 nan 8.230 nan 0.000 0.437 928 L N -0.695 120.538 121.223 0.016 0.000 2.093 928 L HA -0.184 4.156 4.340 0.001 0.000 0.208 928 L C 2.124 178.998 176.870 0.006 0.000 1.085 928 L CA 1.018 55.844 54.840 -0.023 0.000 0.755 928 L CB -0.793 41.293 42.059 0.045 0.000 0.904 928 L HN 0.241 nan 8.230 nan 0.000 0.435 929 D N 0.016 120.488 120.400 0.119 0.000 2.097 929 D HA -0.179 4.462 4.640 0.001 0.000 0.195 929 D C 2.350 178.777 176.300 0.211 0.000 0.989 929 D CA 1.744 55.895 54.000 0.251 0.000 0.827 929 D CB -0.183 40.813 40.800 0.327 0.000 0.966 929 D HN 0.278 nan 8.370 nan 0.000 0.456 930 S N -0.616 115.156 115.700 0.120 0.000 2.584 930 S HA -0.088 4.382 4.470 0.001 0.000 0.240 930 S C 1.706 176.332 174.600 0.043 0.000 0.975 930 S CA 0.483 58.734 58.200 0.085 0.000 0.949 930 S CB -0.159 63.070 63.200 0.048 0.000 0.761 930 S HN 0.050 nan 8.310 nan 0.000 0.536 931 M N 1.064 120.659 119.600 -0.009 0.000 2.248 931 M HA 0.107 4.588 4.480 0.001 0.000 0.265 931 M C 1.935 178.177 176.300 -0.097 0.000 1.079 931 M CA 1.128 56.379 55.300 -0.082 0.000 1.150 931 M CB -1.499 30.991 32.600 -0.184 0.000 1.366 931 M HN 0.415 nan 8.290 nan 0.000 0.433 932 H N -0.072 118.961 119.070 -0.061 0.000 2.460 932 H HA -0.171 4.386 4.556 0.001 0.000 0.297 932 H C 1.534 176.854 175.328 -0.013 0.000 1.103 932 H CA 1.702 57.704 56.048 -0.078 0.000 1.292 932 H CB -0.240 29.420 29.762 -0.170 0.000 1.376 932 H HN 0.422 nan 8.280 nan 0.000 0.531 933 D N -0.097 120.382 120.400 0.132 0.000 2.106 933 D HA -0.105 4.536 4.640 0.001 0.000 0.203 933 D C 2.194 178.518 176.300 0.039 0.000 0.977 933 D CA 0.304 54.360 54.000 0.092 0.000 0.844 933 D CB -0.064 40.788 40.800 0.086 0.000 1.002 933 D HN 0.103 nan 8.370 nan 0.000 0.461 934 L N 0.056 121.285 121.223 0.009 0.000 2.201 934 L HA -0.041 4.299 4.340 0.001 0.000 0.212 934 L C 2.037 178.881 176.870 -0.043 0.000 1.105 934 L CA 1.091 55.918 54.840 -0.022 0.000 0.775 934 L CB -0.268 41.768 42.059 -0.038 0.000 0.913 934 L HN 0.013 nan 8.230 nan 0.000 0.440 935 V N -1.289 118.593 119.914 -0.053 0.000 2.295 935 V HA -0.263 3.858 4.120 0.001 0.000 0.246 935 V C 2.559 178.613 176.094 -0.066 0.000 1.049 935 V CA 1.829 64.074 62.300 -0.092 0.000 1.024 935 V CB -0.622 31.136 31.823 -0.108 0.000 0.648 935 V HN 0.478 nan 8.190 nan 0.000 0.447 936 S N -0.079 115.616 115.700 -0.008 0.000 2.359 936 S HA -0.243 4.228 4.470 0.001 0.000 0.224 936 S C 1.765 176.365 174.600 -0.000 0.000 1.035 936 S CA 1.750 59.958 58.200 0.013 0.000 1.018 936 S CB -0.472 62.762 63.200 0.056 0.000 0.876 936 S HN 0.633 nan 8.310 nan 0.000 0.448 937 D N 1.284 121.688 120.400 0.006 0.000 2.123 937 D HA -0.061 4.579 4.640 0.001 0.000 0.196 937 D C 1.933 178.243 176.300 0.017 0.000 0.992 937 D CA 0.786 54.796 54.000 0.017 0.000 0.833 937 D CB -0.363 40.440 40.800 0.005 0.000 0.954 937 D HN 0.316 nan 8.370 nan 0.000 0.455 938 L N 0.280 121.485 121.223 -0.029 0.000 2.017 938 L HA -0.154 4.186 4.340 0.001 0.000 0.208 938 L C 2.630 179.482 176.870 -0.031 0.000 1.073 938 L CA 0.694 55.512 54.840 -0.037 0.000 0.745 938 L CB -0.389 41.601 42.059 -0.114 0.000 0.894 938 L HN 0.009 nan 8.230 nan 0.000 0.432 939 L N -0.727 120.405 121.223 -0.152 0.000 2.042 939 L HA -0.216 4.124 4.340 0.001 0.000 0.210 939 L C 2.724 179.341 176.870 -0.422 0.000 1.076 939 L CA 1.018 55.620 54.840 -0.397 0.000 0.749 939 L CB -0.567 41.191 42.059 -0.502 0.000 0.893 939 L HN 0.252 nan 8.230 nan 0.000 0.432 940 E N -0.408 119.726 120.200 -0.110 0.000 2.110 940 E HA -0.238 4.113 4.350 0.001 0.000 0.193 940 E C 2.007 178.728 176.600 0.202 0.000 0.988 940 E CA 1.276 57.732 56.400 0.094 0.000 0.804 940 E CB -0.313 29.464 29.700 0.129 0.000 0.745 940 E HN 0.432 nan 8.360 nan 0.000 0.458 941 F N 0.521 120.510 119.950 0.066 0.000 2.146 941 F HA -0.203 4.325 4.527 0.001 0.000 0.298 941 F C 2.586 178.528 175.800 0.238 0.000 1.096 941 F CA 1.304 59.382 58.000 0.129 0.000 1.275 941 F CB -0.378 38.659 39.000 0.062 0.000 1.008 941 F HN 0.075 nan 8.300 nan 0.000 0.480 942 C N 0.684 120.196 119.300 0.353 0.000 2.418 942 C HA -0.232 4.228 4.460 0.001 0.000 0.280 942 C C 2.835 178.108 174.990 0.471 0.000 1.223 942 C CA 1.484 60.741 59.018 0.398 0.000 1.736 942 C CB -1.560 26.364 27.740 0.308 0.000 2.056 942 C HN 0.573 nan 8.230 nan 0.000 0.459 943 F N -0.998 119.124 119.950 0.286 0.000 2.154 943 F HA -0.216 4.312 4.527 0.001 0.000 0.301 943 F C 2.402 178.313 175.800 0.186 0.000 1.087 943 F CA 1.850 59.994 58.000 0.239 0.000 1.274 943 F CB -0.690 38.427 39.000 0.195 0.000 1.009 943 F HN 0.403 nan 8.300 nan 0.000 0.485 944 Y N 1.249 121.683 120.300 0.224 0.000 2.242 944 Y HA -0.210 4.340 4.550 0.001 0.000 0.291 944 Y C 2.399 178.274 175.900 -0.041 0.000 1.137 944 Y CA 1.977 60.100 58.100 0.038 0.000 1.181 944 Y CB -0.630 37.786 38.460 -0.073 0.000 0.989 944 Y HN -0.129 nan 8.280 nan 0.000 0.527 945 T N 0.243 114.857 114.554 0.099 0.000 3.043 945 T HA -0.090 4.261 4.350 0.001 0.000 0.263 945 T C 1.408 176.210 174.700 0.169 0.000 1.094 945 T CA 0.742 62.892 62.100 0.084 0.000 1.127 945 T CB -0.478 68.470 68.868 0.134 0.000 0.905 945 T HN 0.382 nan 8.240 nan 0.000 0.490 946 F N 2.472 122.432 119.950 0.016 0.000 2.206 946 F HA 0.105 4.632 4.527 0.001 0.000 0.298 946 F C 2.183 177.763 175.800 -0.367 0.000 1.090 946 F CA 0.864 58.625 58.000 -0.399 0.000 1.323 946 F CB -0.119 38.676 39.000 -0.341 0.000 1.028 946 F HN -0.089 nan 8.300 nan 0.000 0.492 947 R N -0.076 120.175 120.500 -0.415 0.000 2.075 947 R HA -0.036 4.304 4.340 0.001 0.000 0.226 947 R C 1.463 177.403 176.300 -0.600 0.000 1.114 947 R CA 1.153 56.947 56.100 -0.510 0.000 0.972 947 R CB -0.284 29.832 30.300 -0.308 0.000 0.869 947 R HN 0.167 nan 8.270 nan 0.000 0.437 948 E N 0.701 120.560 120.200 -0.567 0.000 2.445 948 E HA -0.022 4.328 4.350 0.001 0.000 0.189 948 E C 1.537 177.783 176.600 -0.590 0.000 1.069 948 E CA 0.361 56.371 56.400 -0.651 0.000 0.871 948 E CB 0.352 29.782 29.700 -0.451 0.000 0.991 948 E HN 0.288 nan 8.360 nan 0.000 0.481 949 S N 1.460 116.863 115.700 -0.496 0.000 2.368 949 S HA -0.300 4.170 4.470 0.001 0.000 0.226 949 S C 1.979 176.473 174.600 -0.176 0.000 1.044 949 S CA 1.903 59.990 58.200 -0.188 0.000 1.062 949 S CB -0.880 62.201 63.200 -0.199 0.000 0.931 949 S HN 0.556 nan 8.310 nan 0.000 0.440 950 H N 2.188 121.211 119.070 -0.080 0.000 2.390 950 H HA 0.248 4.804 4.556 0.001 0.000 0.298 950 H C 2.095 177.408 175.328 -0.026 0.000 1.106 950 H CA 1.226 57.242 56.048 -0.053 0.000 1.297 950 H CB -1.041 28.668 29.762 -0.089 0.000 1.375 950 H HN 0.561 nan 8.280 nan 0.000 0.509 951 A N 0.801 123.625 122.820 0.005 0.000 1.878 951 A HA 0.111 4.432 4.320 0.001 0.000 0.213 951 A C 1.932 179.533 177.584 0.029 0.000 1.192 951 A CA 1.017 53.108 52.037 0.091 0.000 0.619 951 A CB -0.402 18.630 19.000 0.054 0.000 0.837 951 A HN 0.317 nan 8.150 nan 0.000 0.446 952 L N -0.255 120.959 121.223 -0.015 0.000 2.599 952 L HA 0.121 4.461 4.340 0.001 0.000 0.230 952 L C 0.506 177.411 176.870 0.059 0.000 1.141 952 L CA 0.690 55.552 54.840 0.037 0.000 0.877 952 L CB -0.620 41.470 42.059 0.050 0.000 1.009 952 L HN 0.355 nan 8.230 nan 0.000 0.447 953 K N -1.068 119.366 120.400 0.057 0.000 3.012 953 K HA -0.175 4.145 4.320 0.001 0.000 0.259 953 K C -0.300 176.353 176.600 0.087 0.000 0.989 953 K CA 0.160 56.489 56.287 0.071 0.000 0.728 953 K CB -1.918 30.617 32.500 0.059 0.000 1.260 953 K HN 0.103 nan 8.250 nan 0.000 0.480 954 V N 1.850 121.839 119.914 0.125 0.000 2.407 954 V HA 0.132 4.252 4.120 0.001 0.000 0.278 954 V C 0.657 176.890 176.094 0.232 0.000 1.037 954 V CA -0.541 61.842 62.300 0.137 0.000 0.900 954 V CB 1.559 33.476 31.823 0.157 0.000 0.983 954 V HN 0.098 nan 8.190 nan 0.000 0.459 955 E N 3.735 124.006 120.200 0.119 0.000 2.266 955 E HA 0.528 4.878 4.350 0.001 0.000 0.277 955 E C -1.261 175.415 176.600 0.127 0.000 1.018 955 E CA -0.329 56.189 56.400 0.196 0.000 0.840 955 E CB 1.776 31.538 29.700 0.103 0.000 1.082 955 E HN 0.427 nan 8.360 nan 0.000 0.395 956 F N 1.352 121.366 119.950 0.107 0.000 2.507 956 F HA 0.364 4.891 4.527 0.001 0.000 0.325 956 F C -1.897 173.943 175.800 0.068 0.000 1.116 956 F CA -2.357 55.708 58.000 0.108 0.000 0.930 956 F CB 1.314 40.419 39.000 0.175 0.000 1.146 956 F HN 0.154 nan 8.300 nan 0.000 0.447 957 P HA 0.235 nan 4.420 nan 0.000 0.272 957 P C 0.237 177.594 177.300 0.095 0.000 1.240 957 P CA -0.057 63.106 63.100 0.104 0.000 0.791 957 P CB 0.817 32.553 31.700 0.059 0.000 0.978 958 A N 0.995 123.849 122.820 0.057 0.000 1.883 958 A HA -0.230 4.090 4.320 0.001 0.000 0.217 958 A C 2.159 179.735 177.584 -0.013 0.000 1.186 958 A CA 1.923 53.978 52.037 0.030 0.000 0.624 958 A CB -1.398 17.615 19.000 0.022 0.000 0.822 958 A HN 0.564 nan 8.150 nan 0.000 0.444 959 M N -1.489 118.096 119.600 -0.025 0.000 2.149 959 M HA -0.146 4.335 4.480 0.001 0.000 0.261 959 M C 1.959 178.160 176.300 -0.165 0.000 1.064 959 M CA 1.361 56.615 55.300 -0.077 0.000 1.102 959 M CB -0.183 32.386 32.600 -0.052 0.000 1.369 959 M HN 0.405 nan 8.290 nan 0.000 0.408 960 L N -0.993 120.150 121.223 -0.135 0.000 2.109 960 L HA -0.118 4.222 4.340 0.001 0.000 0.207 960 L C 2.141 178.866 176.870 -0.241 0.000 1.086 960 L CA 1.171 55.876 54.840 -0.225 0.000 0.760 960 L CB -0.537 41.514 42.059 -0.014 0.000 0.910 960 L HN 0.060 nan 8.230 nan 0.000 0.437 961 V N -0.681 119.163 119.914 -0.117 0.000 2.287 961 V HA -0.328 3.792 4.120 0.001 0.000 0.248 961 V C 2.452 178.407 176.094 -0.231 0.000 1.053 961 V CA 1.897 64.093 62.300 -0.173 0.000 1.027 961 V CB -0.469 31.372 31.823 0.029 0.000 0.646 961 V HN 0.464 nan 8.190 nan 0.000 0.447 962 E N -0.236 119.869 120.200 -0.160 0.000 2.038 962 E HA -0.241 4.109 4.350 0.001 0.000 0.195 962 E C 2.162 178.630 176.600 -0.220 0.000 1.000 962 E CA 1.909 58.217 56.400 -0.153 0.000 0.803 962 E CB -0.241 29.390 29.700 -0.115 0.000 0.750 962 E HN 0.563 nan 8.360 nan 0.000 0.448 963 I N 0.731 121.121 120.570 -0.300 0.000 2.163 963 I HA -0.311 3.860 4.170 0.001 0.000 0.243 963 I C 2.319 178.245 176.117 -0.319 0.000 1.085 963 I CA 1.149 62.227 61.300 -0.371 0.000 1.347 963 I CB -0.253 37.349 38.000 -0.662 0.000 1.044 963 I HN 0.147 nan 8.210 nan 0.000 0.408 964 I N 0.422 120.764 120.570 -0.380 0.000 2.202 964 I HA -0.253 3.917 4.170 0.001 0.000 0.242 964 I C 2.638 178.539 176.117 -0.359 0.000 1.091 964 I CA 1.627 62.740 61.300 -0.312 0.000 1.368 964 I CB -0.519 37.097 38.000 -0.640 0.000 1.058 964 I HN 0.279 nan 8.210 nan 0.000 0.410 965 S N -0.615 114.862 115.700 -0.372 0.000 2.537 965 S HA -0.205 4.266 4.470 0.001 0.000 0.240 965 S C 1.568 176.080 174.600 -0.147 0.000 0.981 965 S CA 1.325 59.423 58.200 -0.171 0.000 0.948 965 S CB -0.338 62.831 63.200 -0.051 0.000 0.759 965 S HN 0.551 nan 8.310 nan 0.000 0.531 966 D N 0.634 120.932 120.400 -0.170 0.000 2.525 966 D HA -0.023 4.618 4.640 0.001 0.000 0.248 966 D C 1.881 178.096 176.300 -0.142 0.000 1.000 966 D CA 0.335 54.249 54.000 -0.143 0.000 0.923 966 D CB -0.174 40.537 40.800 -0.148 0.000 1.101 966 D HN 0.533 nan 8.370 nan 0.000 0.493 967 Q N 0.533 120.257 119.800 -0.126 0.000 2.435 967 Q HA 0.002 4.343 4.340 0.001 0.000 0.207 967 Q C 2.260 178.231 176.000 -0.049 0.000 0.956 967 Q CA 0.214 56.010 55.803 -0.011 0.000 0.917 967 Q CB 0.310 29.154 28.738 0.177 0.000 0.997 967 Q HN 0.309 nan 8.270 nan 0.000 0.497 968 L N 0.860 121.890 121.223 -0.321 0.000 2.022 968 L HA 0.017 4.358 4.340 0.001 0.000 0.204 968 L C -0.866 175.844 176.870 -0.266 0.000 1.076 968 L CA 0.735 55.209 54.840 -0.610 0.000 0.749 968 L CB -0.736 40.946 42.059 -0.630 0.000 0.903 968 L HN 0.134 nan 8.230 nan 0.000 0.439 969 P HA -0.218 nan 4.420 nan 0.000 0.215 969 P C 1.098 178.374 177.300 -0.041 0.000 1.157 969 P CA 1.650 64.698 63.100 -0.087 0.000 0.868 969 P CB -0.061 31.597 31.700 -0.070 0.000 0.788 970 K N -0.083 120.299 120.400 -0.029 0.000 1.972 970 K HA -0.112 4.208 4.320 0.001 0.000 0.227 970 K C 2.014 178.664 176.600 0.083 0.000 1.046 970 K CA 2.022 58.327 56.287 0.030 0.000 1.013 970 K CB -1.107 31.411 32.500 0.030 0.000 0.741 970 K HN -0.056 nan 8.250 nan 0.000 0.446 971 V N 1.613 121.611 119.914 0.141 0.000 3.330 971 V HA -0.150 3.970 4.120 0.001 0.000 0.273 971 V C 1.925 178.110 176.094 0.151 0.000 1.179 971 V CA 1.304 63.721 62.300 0.196 0.000 1.174 971 V CB -0.792 31.217 31.823 0.311 0.000 0.794 971 V HN 0.336 nan 8.190 nan 0.000 0.527 972 E N 1.768 122.017 120.200 0.081 0.000 2.047 972 E HA -0.162 4.188 4.350 0.001 0.000 0.191 972 E C 2.456 179.097 176.600 0.068 0.000 0.987 972 E CA 1.690 58.128 56.400 0.063 0.000 0.799 972 E CB -0.281 29.421 29.700 0.003 0.000 0.752 972 E HN 0.760 nan 8.360 nan 0.000 0.449 973 S N -1.430 114.302 115.700 0.054 0.000 2.338 973 S HA 0.067 4.537 4.470 0.001 0.000 0.218 973 S C 1.465 176.099 174.600 0.056 0.000 1.032 973 S CA 0.790 59.018 58.200 0.047 0.000 0.999 973 S CB -0.220 63.002 63.200 0.037 0.000 0.905 973 S HN 0.502 nan 8.310 nan 0.000 0.439 974 G N 2.092 110.932 108.800 0.067 0.000 2.511 974 G HA2 -0.095 3.865 3.960 0.001 0.000 0.205 974 G HA3 -0.095 3.865 3.960 0.001 0.000 0.205 974 G C 0.112 175.039 174.900 0.046 0.000 1.098 974 G CA 0.115 45.252 45.100 0.062 0.000 0.812 974 G HN 0.596 nan 8.290 nan 0.000 0.497 975 N N 0.061 118.799 118.700 0.063 0.000 2.254 975 N HA 0.343 5.083 4.740 0.001 0.000 0.190 975 N C 0.886 176.406 175.510 0.016 0.000 1.107 975 N CA 0.714 53.791 53.050 0.045 0.000 0.869 975 N CB 0.493 39.022 38.487 0.069 0.000 0.983 975 N HN 0.920 nan 8.380 nan 0.000 0.487 976 A N 1.312 124.150 122.820 0.030 0.000 2.409 976 A HA 0.229 4.550 4.320 0.001 0.000 0.267 976 A C 0.087 177.563 177.584 -0.182 0.000 1.127 976 A CA -0.416 51.538 52.037 -0.137 0.000 0.795 976 A CB 0.220 19.241 19.000 0.035 0.000 1.061 976 A HN 0.293 nan 8.150 nan 0.000 0.502 977 K N 4.499 124.727 120.400 -0.286 0.000 2.414 977 K HA 0.370 4.691 4.320 0.001 0.000 0.251 977 K C -2.893 173.534 176.600 -0.288 0.000 1.037 977 K CA -1.879 54.277 56.287 -0.219 0.000 0.980 977 K CB 0.847 33.247 32.500 -0.166 0.000 1.280 977 K HN 0.316 nan 8.250 nan 0.000 0.451 978 P HA 0.044 nan 4.420 nan 0.000 0.269 978 P C -0.644 176.262 177.300 -0.657 0.000 1.252 978 P CA 0.007 62.677 63.100 -0.717 0.000 0.780 978 P CB 0.444 31.469 31.700 -1.126 0.000 0.829 979 L N 4.634 125.584 121.223 -0.455 0.000 2.416 979 L HA 0.210 4.550 4.340 0.001 0.000 0.272 979 L C 0.148 176.741 176.870 -0.462 0.000 1.161 979 L CA 0.064 54.713 54.840 -0.318 0.000 0.845 979 L CB -0.064 41.880 42.059 -0.192 0.000 1.119 979 L HN 0.364 nan 8.230 nan 0.000 0.464 980 Y N 1.271 121.417 120.300 -0.257 0.000 2.509 980 Y HA 0.293 4.843 4.550 0.001 0.000 0.341 980 Y C 0.354 176.047 175.900 -0.346 0.000 1.038 980 Y CA -0.470 57.482 58.100 -0.247 0.000 1.089 980 Y CB 1.485 39.874 38.460 -0.120 0.000 1.241 980 Y HN 0.330 nan 8.280 nan 0.000 0.468 981 F N -0.416 119.485 119.950 -0.082 0.000 2.569 981 F HA 0.040 4.567 4.527 0.001 0.000 0.295 981 F C 0.771 176.341 175.800 -0.383 0.000 1.115 981 F CA 0.733 58.525 58.000 -0.346 0.000 1.450 981 F CB 0.148 38.736 39.000 -0.687 0.000 1.107 981 F HN 0.433 nan 8.300 nan 0.000 0.563 982 H N 0.000 119.200 119.070 0.217 0.000 2.539 982 H HA 0.000 4.556 4.556 0.001 0.000 0.296 982 H CA 0.000 56.118 56.048 0.117 0.000 1.023 982 H CB 0.000 29.810 29.762 0.080 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496