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 2aax_1_A DATA FIRST_RESID 722 DATA SEQUENCE ALVPQLSTIS RALTPSPVMV LENIEPEIVY AGYDSSKPDT AENLLSTLNR DATA SEQUENCE LAGKQMIQVV KWAKVLPGFK NLPLEDQITL IQYSWMSLLS FALSWRSYKH DATA SEQUENCE TNSQFLYFAP DLVFNEEKMH QSAMYELCQG MHQISLQFVR LQLTFEEYTI DATA SEQUENCE MKVLLLLSTI PKDGLKSQAA FEEMRTNYIK ELRKMVTKCX NNSGQSWQRF DATA SEQUENCE YQLTKLLDSM HDLVSDLLEF CFYTFRESHA LKVEFPAMLV EIISDQLPKV DATA SEQUENCE ESGNAKPLYF HR 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 722 A HA 0.000 nan 4.320 nan 0.000 0.244 722 A C 0.000 177.584 177.584 0.000 0.000 1.274 722 A CA 0.000 52.037 52.037 0.000 0.000 0.836 722 A CB 0.000 19.000 19.000 0.000 0.000 0.831 723 L N 0.850 122.073 121.223 -0.000 0.000 2.334 723 L HA 0.553 4.892 4.340 -0.001 0.000 0.273 723 L C -0.563 176.307 176.870 -0.000 0.000 1.013 723 L CA -0.940 53.899 54.840 -0.000 0.000 0.816 723 L CB 1.712 43.770 42.059 -0.000 0.000 1.278 723 L HN 0.519 nan 8.230 nan 0.000 0.431 724 V N 3.766 123.680 119.914 -0.000 0.000 2.455 724 V HA 0.178 4.298 4.120 -0.001 0.000 0.273 724 V C -1.832 174.262 176.094 -0.000 0.000 1.045 724 V CA -1.342 60.958 62.300 0.000 0.000 0.976 724 V CB 0.775 32.598 31.823 0.000 0.000 0.993 724 V HN 0.619 nan 8.190 nan 0.000 0.475 725 P HA 0.149 nan 4.420 nan 0.000 0.268 725 P C 0.183 177.483 177.300 -0.001 0.000 1.204 725 P CA -0.168 62.931 63.100 -0.001 0.000 0.768 725 P CB 0.864 32.564 31.700 -0.001 0.000 0.842 726 Q N 1.205 121.004 119.800 -0.001 0.000 2.250 726 Q HA 0.065 4.404 4.340 -0.001 0.000 0.200 726 Q C 0.950 176.949 176.000 -0.001 0.000 0.941 726 Q CA 0.653 56.455 55.803 -0.001 0.000 0.872 726 Q CB -0.549 28.188 28.738 -0.001 0.000 0.965 726 Q HN 0.513 nan 8.270 nan 0.000 0.480 727 L N 0.736 121.958 121.223 -0.002 0.000 2.349 727 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 727 L C 0.379 177.248 176.870 -0.002 0.000 1.115 727 L CA -0.229 54.609 54.840 -0.002 0.000 0.820 727 L CB 1.053 43.110 42.059 -0.003 0.000 1.135 727 L HN 0.060 nan 8.230 nan 0.000 0.445 728 S N 1.068 116.767 115.700 -0.002 0.000 2.474 728 S HA 0.368 4.837 4.470 -0.001 0.000 0.320 728 S C 1.363 175.962 174.600 -0.002 0.000 1.067 728 S CA 0.253 58.453 58.200 -0.001 0.000 1.127 728 S CB 0.531 63.731 63.200 -0.000 0.000 0.971 728 S HN 0.862 nan 8.310 nan 0.000 0.472 729 T N 5.814 120.367 114.554 -0.002 0.000 2.699 729 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 729 T C 1.690 176.389 174.700 -0.002 0.000 1.036 729 T CA 1.769 63.868 62.100 -0.002 0.000 1.147 729 T CB -0.285 68.582 68.868 -0.002 0.000 0.862 729 T HN 0.704 nan 8.240 nan 0.000 0.446 730 I N 0.535 121.105 120.570 -0.001 0.000 2.179 730 I HA -0.176 3.993 4.170 -0.001 0.000 0.242 730 I C 2.777 178.894 176.117 0.001 0.000 1.088 730 I CA 1.067 62.367 61.300 0.000 0.000 1.357 730 I CB -0.468 37.532 38.000 0.001 0.000 1.051 730 I HN 0.239 nan 8.210 nan 0.000 0.409 731 S N 0.615 116.316 115.700 0.001 0.000 2.370 731 S HA -0.277 4.192 4.470 -0.001 0.000 0.226 731 S C 2.557 177.157 174.600 -0.001 0.000 1.033 731 S CA 2.100 60.300 58.200 0.001 0.000 1.011 731 S CB -0.298 62.902 63.200 0.001 0.000 0.852 731 S HN 0.463 nan 8.310 nan 0.000 0.457 732 R N 0.698 121.196 120.500 -0.003 0.000 2.081 732 R HA 0.237 4.577 4.340 -0.001 0.000 0.235 732 R C 2.581 178.878 176.300 -0.005 0.000 1.131 732 R CA 1.981 58.078 56.100 -0.005 0.000 0.960 732 R CB -1.774 28.523 30.300 -0.006 0.000 0.856 732 R HN 0.673 nan 8.270 nan 0.000 0.436 733 A N 0.508 123.326 122.820 -0.003 0.000 1.930 733 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 733 A C 2.346 179.930 177.584 -0.001 0.000 1.175 733 A CA 1.358 53.393 52.037 -0.003 0.000 0.627 733 A CB -0.117 18.882 19.000 -0.002 0.000 0.815 733 A HN 0.445 nan 8.150 nan 0.000 0.443 734 L N -0.471 120.753 121.223 0.001 0.000 2.446 734 L HA 0.030 4.370 4.340 -0.001 0.000 0.219 734 L C 0.425 177.298 176.870 0.004 0.000 1.116 734 L CA -0.035 54.807 54.840 0.003 0.000 0.844 734 L CB -0.394 41.668 42.059 0.005 0.000 0.970 734 L HN 0.115 nan 8.230 nan 0.000 0.457 735 T N 3.304 117.859 114.554 0.001 0.000 2.831 735 T HA 0.093 4.443 4.350 -0.001 0.000 0.291 735 T C -1.935 172.766 174.700 0.001 0.000 0.981 735 T CA -0.726 61.374 62.100 0.001 0.000 1.174 735 T CB 0.339 69.205 68.868 -0.004 0.000 0.929 735 T HN 0.091 nan 8.240 nan 0.000 0.532 736 P HA 0.196 nan 4.420 nan 0.000 0.274 736 P C -0.036 177.264 177.300 0.000 0.000 1.231 736 P CA -0.619 62.486 63.100 0.008 0.000 0.790 736 P CB 0.546 32.258 31.700 0.019 0.000 0.951 737 S N 1.820 117.519 115.700 -0.002 0.000 2.576 737 S HA 0.087 4.556 4.470 -0.001 0.000 0.272 737 S C -1.590 173.002 174.600 -0.014 0.000 1.352 737 S CA -0.648 57.543 58.200 -0.015 0.000 1.021 737 S CB -0.458 62.734 63.200 -0.014 0.000 0.887 737 S HN 0.273 nan 8.310 nan 0.000 0.542 738 P HA -0.117 nan 4.420 nan 0.000 0.216 738 P C 1.530 178.834 177.300 0.008 0.000 1.153 738 P CA 0.803 63.880 63.100 -0.038 0.000 0.858 738 P CB -0.124 31.494 31.700 -0.136 0.000 0.789 739 V N -1.337 118.577 119.914 -0.001 0.000 2.343 739 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 739 V C 2.362 178.491 176.094 0.057 0.000 1.051 739 V CA 1.884 64.198 62.300 0.024 0.000 1.036 739 V CB -0.990 30.839 31.823 0.011 0.000 0.654 739 V HN 0.106 nan 8.190 nan 0.000 0.451 740 M N -0.196 119.435 119.600 0.051 0.000 2.175 740 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 740 M C 1.942 178.291 176.300 0.082 0.000 1.063 740 M CA 1.629 56.972 55.300 0.072 0.000 1.119 740 M CB -0.546 32.084 32.600 0.050 0.000 1.377 740 M HN 0.147 nan 8.290 nan 0.000 0.415 741 V N -0.032 119.918 119.914 0.060 0.000 2.343 741 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 741 V C 2.362 178.512 176.094 0.093 0.000 1.051 741 V CA 1.631 63.969 62.300 0.063 0.000 1.036 741 V CB -0.770 31.074 31.823 0.036 0.000 0.654 741 V HN 0.488 nan 8.190 nan 0.000 0.451 742 L N -0.094 121.187 121.223 0.096 0.000 2.079 742 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 742 L C 2.578 179.559 176.870 0.187 0.000 1.081 742 L CA 2.119 57.035 54.840 0.125 0.000 0.752 742 L CB -0.614 41.487 42.059 0.070 0.000 0.896 742 L HN 0.464 nan 8.230 nan 0.000 0.433 743 E N 0.550 120.882 120.200 0.221 0.000 2.051 743 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 743 E C 1.906 178.664 176.600 0.263 0.000 0.991 743 E CA 1.420 58.042 56.400 0.370 0.000 0.799 743 E CB 0.088 30.007 29.700 0.365 0.000 0.748 743 E HN 0.437 nan 8.360 nan 0.000 0.449 744 N N 0.855 119.662 118.700 0.178 0.000 2.205 744 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 744 N C 1.907 177.513 175.510 0.161 0.000 1.015 744 N CA 1.580 54.715 53.050 0.141 0.000 0.862 744 N CB -0.298 38.249 38.487 0.100 0.000 0.986 744 N HN 0.546 nan 8.380 nan 0.000 0.429 745 I N -1.889 118.799 120.570 0.197 0.000 3.956 745 I HA 0.250 4.420 4.170 -0.001 0.000 0.333 745 I C 0.215 176.548 176.117 0.360 0.000 1.302 745 I CA -0.375 61.067 61.300 0.237 0.000 1.122 745 I CB -0.042 38.063 38.000 0.175 0.000 1.013 745 I HN -0.273 nan 8.210 nan 0.000 0.405 746 E N 3.892 124.283 120.200 0.318 0.000 2.480 746 E HA 0.197 4.546 4.350 -0.001 0.000 0.258 746 E C -2.166 174.556 176.600 0.204 0.000 0.984 746 E CA -1.507 55.054 56.400 0.269 0.000 0.930 746 E CB 0.268 30.177 29.700 0.348 0.000 0.936 746 E HN 0.236 nan 8.360 nan 0.000 0.466 747 P HA 0.052 nan 4.420 nan 0.000 0.269 747 P C -0.809 176.572 177.300 0.135 0.000 1.209 747 P CA -0.182 62.992 63.100 0.124 0.000 0.776 747 P CB 0.586 32.323 31.700 0.062 0.000 0.876 748 E N 1.171 121.451 120.200 0.133 0.000 2.408 748 E HA 0.173 4.522 4.350 -0.001 0.000 0.259 748 E C -0.047 176.633 176.600 0.133 0.000 1.110 748 E CA -0.284 56.197 56.400 0.136 0.000 0.929 748 E CB 0.187 29.966 29.700 0.132 0.000 0.971 748 E HN 0.331 nan 8.360 nan 0.000 0.438 749 I N 2.528 123.178 120.570 0.132 0.000 2.692 749 I HA 0.060 4.230 4.170 -0.001 0.000 0.284 749 I C -0.838 175.336 176.117 0.095 0.000 1.159 749 I CA -0.232 61.126 61.300 0.096 0.000 1.423 749 I CB 0.485 38.518 38.000 0.055 0.000 1.380 749 I HN 0.128 nan 8.210 nan 0.000 0.580 750 V N 7.920 127.872 119.914 0.063 0.000 2.483 750 V HA 0.305 4.424 4.120 -0.001 0.000 0.295 750 V C -0.558 175.553 176.094 0.028 0.000 1.035 750 V CA -0.476 61.894 62.300 0.116 0.000 0.896 750 V CB 1.375 33.263 31.823 0.108 0.000 0.986 750 V HN 0.527 nan 8.190 nan 0.000 0.447 751 Y N 1.553 121.880 120.300 0.045 0.000 2.335 751 Y HA 0.477 5.027 4.550 -0.000 0.000 0.323 751 Y C 1.218 177.140 175.900 0.038 0.000 1.224 751 Y CA 0.144 58.262 58.100 0.031 0.000 1.241 751 Y CB 1.598 40.076 38.460 0.030 0.000 1.235 751 Y HN 0.676 nan 8.280 nan 0.000 0.492 752 A N 1.624 124.538 122.820 0.156 0.000 2.030 752 A HA 0.288 4.608 4.320 -0.001 0.000 0.215 752 A C 1.672 179.342 177.584 0.145 0.000 1.164 752 A CA 0.706 52.814 52.037 0.119 0.000 0.697 752 A CB -0.895 18.151 19.000 0.075 0.000 0.827 752 A HN 1.398 nan 8.150 nan 0.000 0.457 753 G N -1.545 107.363 108.800 0.180 0.000 2.198 753 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.257 753 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.257 753 G C -0.015 174.960 174.900 0.126 0.000 1.042 753 G CA 0.263 45.439 45.100 0.126 0.000 0.791 753 G HN 1.014 nan 8.290 nan 0.000 0.502 754 Y N 1.167 121.489 120.300 0.037 0.000 2.610 754 Y HA 0.443 4.993 4.550 -0.000 0.000 0.332 754 Y C 0.178 176.085 175.900 0.011 0.000 1.201 754 Y CA -0.330 57.781 58.100 0.018 0.000 1.465 754 Y CB 1.069 39.540 38.460 0.018 0.000 1.283 754 Y HN 0.175 nan 8.280 nan 0.000 0.563 755 D N 3.755 123.742 120.400 -0.690 0.000 2.461 755 D HA 0.125 4.765 4.640 -0.001 0.000 0.240 755 D C 0.452 176.244 176.300 -0.846 0.000 1.094 755 D CA -0.052 53.608 54.000 -0.566 0.000 0.868 755 D CB 0.879 41.518 40.800 -0.267 0.000 1.062 755 D HN 0.605 nan 8.370 nan 0.000 0.530 756 S N 1.524 116.771 115.700 -0.756 0.000 2.555 756 S HA -0.144 4.326 4.470 -0.001 0.000 0.230 756 S C 1.700 176.165 174.600 -0.225 0.000 0.978 756 S CA 0.853 58.769 58.200 -0.473 0.000 0.934 756 S CB -0.265 62.848 63.200 -0.145 0.000 0.766 756 S HN 0.345 nan 8.310 nan 0.000 0.533 757 S N 0.769 116.346 115.700 -0.205 0.000 2.489 757 S HA 0.160 4.630 4.470 -0.001 0.000 0.228 757 S C 0.579 175.118 174.600 -0.101 0.000 0.995 757 S CA -0.237 57.892 58.200 -0.118 0.000 0.934 757 S CB -0.338 62.804 63.200 -0.097 0.000 0.771 757 S HN 0.508 nan 8.310 nan 0.000 0.522 758 K N 2.456 122.778 120.400 -0.130 0.000 2.098 758 K HA 0.439 4.759 4.320 -0.001 0.000 0.261 758 K C -2.735 173.831 176.600 -0.056 0.000 0.987 758 K CA -2.386 53.851 56.287 -0.085 0.000 0.916 758 K CB 0.460 32.907 32.500 -0.087 0.000 1.039 758 K HN 0.162 nan 8.250 nan 0.000 0.455 759 P HA 0.006 nan 4.420 nan 0.000 0.269 759 P C -0.809 176.500 177.300 0.014 0.000 1.209 759 P CA -0.088 63.006 63.100 -0.009 0.000 0.776 759 P CB 0.437 32.131 31.700 -0.009 0.000 0.876 760 D N 1.224 121.637 120.400 0.021 0.000 2.801 760 D HA 0.066 4.705 4.640 -0.001 0.000 0.232 760 D C 0.651 176.954 176.300 0.006 0.000 1.128 760 D CA 0.327 54.343 54.000 0.027 0.000 1.003 760 D CB -0.457 40.343 40.800 -0.000 0.000 1.110 760 D HN 0.350 nan 8.370 nan 0.000 0.477 761 T N -3.383 111.181 114.554 0.017 0.000 2.874 761 T HA 0.505 4.855 4.350 -0.001 0.000 0.281 761 T C 1.583 176.303 174.700 0.033 0.000 0.994 761 T CA -0.627 61.484 62.100 0.019 0.000 1.015 761 T CB 2.033 70.910 68.868 0.016 0.000 1.028 761 T HN 0.026 nan 8.240 nan 0.000 0.523 762 A N 0.948 123.797 122.820 0.049 0.000 1.908 762 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 762 A C 2.621 180.247 177.584 0.069 0.000 1.181 762 A CA 2.230 54.314 52.037 0.079 0.000 0.627 762 A CB -1.864 17.205 19.000 0.115 0.000 0.818 762 A HN 1.190 nan 8.150 nan 0.000 0.445 763 E N 0.467 120.695 120.200 0.046 0.000 2.070 763 E HA -0.312 4.038 4.350 -0.001 0.000 0.197 763 E C 1.830 178.439 176.600 0.015 0.000 1.004 763 E CA 1.935 58.349 56.400 0.023 0.000 0.805 763 E CB -1.038 28.665 29.700 0.005 0.000 0.744 763 E HN 0.690 nan 8.360 nan 0.000 0.451 764 N N 0.039 118.753 118.700 0.024 0.000 2.142 764 N HA -0.001 4.739 4.740 -0.001 0.000 0.186 764 N C 2.020 177.563 175.510 0.055 0.000 1.023 764 N CA 1.324 54.393 53.050 0.031 0.000 0.852 764 N CB -0.246 38.261 38.487 0.034 0.000 0.998 764 N HN 0.444 nan 8.380 nan 0.000 0.424 765 L N 0.512 121.775 121.223 0.067 0.000 2.027 765 L HA -0.049 4.290 4.340 -0.001 0.000 0.206 765 L C 2.179 179.080 176.870 0.051 0.000 1.074 765 L CA 0.736 55.629 54.840 0.088 0.000 0.745 765 L CB -0.399 41.709 42.059 0.082 0.000 0.898 765 L HN 0.112 nan 8.230 nan 0.000 0.433 766 L N -1.137 120.112 121.223 0.043 0.000 2.093 766 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 766 L C 2.661 179.483 176.870 -0.081 0.000 1.085 766 L CA 0.986 55.830 54.840 0.008 0.000 0.755 766 L CB -0.517 41.585 42.059 0.071 0.000 0.904 766 L HN 0.196 nan 8.230 nan 0.000 0.435 767 S N -0.876 114.778 115.700 -0.076 0.000 2.383 767 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 767 S C 2.017 176.577 174.600 -0.067 0.000 1.026 767 S CA 1.623 59.754 58.200 -0.114 0.000 0.981 767 S CB -0.209 62.948 63.200 -0.071 0.000 0.818 767 S HN 0.427 nan 8.310 nan 0.000 0.472 768 T N 2.926 117.469 114.554 -0.019 0.000 2.746 768 T HA 0.057 4.407 4.350 -0.001 0.000 0.267 768 T C 1.741 176.418 174.700 -0.039 0.000 1.039 768 T CA 0.891 62.997 62.100 0.011 0.000 1.142 768 T CB -0.382 68.541 68.868 0.091 0.000 0.866 768 T HN 0.249 nan 8.240 nan 0.000 0.444 769 L N 1.135 122.294 121.223 -0.106 0.000 2.046 769 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 769 L C 2.574 179.406 176.870 -0.064 0.000 1.077 769 L CA 1.013 55.747 54.840 -0.178 0.000 0.747 769 L CB -0.625 41.244 42.059 -0.318 0.000 0.896 769 L HN 0.228 nan 8.230 nan 0.000 0.432 770 N N 0.442 119.099 118.700 -0.071 0.000 2.166 770 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 770 N C 2.157 177.680 175.510 0.023 0.000 1.019 770 N CA 1.827 54.858 53.050 -0.032 0.000 0.856 770 N CB -0.435 37.903 38.487 -0.248 0.000 0.993 770 N HN 0.331 nan 8.380 nan 0.000 0.426 771 R N 1.204 121.705 120.500 0.002 0.000 2.081 771 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 771 R C 2.272 178.605 176.300 0.055 0.000 1.131 771 R CA 1.418 57.539 56.100 0.034 0.000 0.960 771 R CB -1.522 28.794 30.300 0.027 0.000 0.856 771 R HN 0.262 nan 8.270 nan 0.000 0.436 772 L N 0.243 121.493 121.223 0.045 0.000 2.042 772 L HA 0.031 4.370 4.340 -0.001 0.000 0.210 772 L C 2.783 179.710 176.870 0.096 0.000 1.076 772 L CA 2.306 57.184 54.840 0.064 0.000 0.749 772 L CB -0.823 41.258 42.059 0.035 0.000 0.893 772 L HN 0.435 nan 8.230 nan 0.000 0.432 773 A N -0.349 122.540 122.820 0.116 0.000 1.908 773 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 773 A C 2.367 180.040 177.584 0.148 0.000 1.181 773 A CA 1.745 53.891 52.037 0.182 0.000 0.627 773 A CB -1.697 17.470 19.000 0.279 0.000 0.818 773 A HN 0.558 nan 8.150 nan 0.000 0.445 774 G N -0.405 108.459 108.800 0.107 0.000 2.440 774 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 774 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 774 G C 1.678 176.626 174.900 0.080 0.000 1.154 774 G CA 1.151 46.297 45.100 0.076 0.000 0.767 774 G HN 0.595 nan 8.290 nan 0.000 0.552 775 K N 0.001 120.453 120.400 0.087 0.000 2.097 775 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 775 K C 2.717 179.376 176.600 0.098 0.000 1.049 775 K CA 1.215 57.556 56.287 0.089 0.000 0.933 775 K CB -0.160 32.396 32.500 0.093 0.000 0.717 775 K HN 0.357 nan 8.250 nan 0.000 0.442 776 Q N -0.203 119.662 119.800 0.108 0.000 2.119 776 Q HA -0.068 4.271 4.340 -0.001 0.000 0.201 776 Q C 2.061 178.129 176.000 0.113 0.000 0.972 776 Q CA 0.997 56.867 55.803 0.111 0.000 0.847 776 Q CB 0.041 28.854 28.738 0.125 0.000 0.903 776 Q HN 0.249 nan 8.270 nan 0.000 0.433 777 M N 0.021 119.694 119.600 0.122 0.000 2.229 777 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 777 M C 2.060 178.425 176.300 0.108 0.000 1.063 777 M CA 1.200 56.572 55.300 0.120 0.000 1.114 777 M CB -0.614 32.038 32.600 0.087 0.000 1.387 777 M HN 0.244 nan 8.290 nan 0.000 0.420 778 I N 0.096 120.723 120.570 0.095 0.000 2.208 778 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 778 I C 2.466 178.652 176.117 0.115 0.000 1.097 778 I CA 1.114 62.472 61.300 0.095 0.000 1.363 778 I CB -0.368 37.682 38.000 0.084 0.000 1.051 778 I HN 0.310 nan 8.210 nan 0.000 0.413 779 Q N 0.069 119.938 119.800 0.116 0.000 2.123 779 Q HA -0.084 4.256 4.340 -0.001 0.000 0.199 779 Q C 2.505 178.603 176.000 0.163 0.000 0.966 779 Q CA 1.164 57.044 55.803 0.128 0.000 0.845 779 Q CB -0.578 28.223 28.738 0.106 0.000 0.907 779 Q HN 0.391 nan 8.270 nan 0.000 0.439 780 V N 0.390 120.390 119.914 0.143 0.000 2.343 780 V HA -0.197 3.923 4.120 -0.001 0.000 0.247 780 V C 2.429 178.717 176.094 0.323 0.000 1.051 780 V CA 1.298 63.713 62.300 0.191 0.000 1.036 780 V CB -0.539 31.368 31.823 0.141 0.000 0.654 780 V HN 0.093 nan 8.190 nan 0.000 0.451 781 V N 0.097 120.148 119.914 0.228 0.000 2.358 781 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 781 V C 2.425 178.644 176.094 0.207 0.000 1.047 781 V CA 2.357 64.784 62.300 0.211 0.000 1.035 781 V CB -0.659 31.256 31.823 0.152 0.000 0.658 781 V HN 0.606 nan 8.190 nan 0.000 0.452 782 K N -0.900 119.618 120.400 0.196 0.000 2.063 782 K HA -0.284 4.036 4.320 -0.001 0.000 0.208 782 K C 2.045 178.774 176.600 0.214 0.000 1.048 782 K CA 2.205 58.597 56.287 0.176 0.000 0.928 782 K CB -0.367 32.229 32.500 0.159 0.000 0.713 782 K HN 0.580 nan 8.250 nan 0.000 0.442 783 W N 1.127 122.455 121.300 0.047 0.000 2.358 783 W HA -0.130 4.530 4.660 -0.001 0.000 0.303 783 W C 1.909 178.430 176.519 0.003 0.000 1.208 783 W CA 2.154 59.512 57.345 0.023 0.000 1.274 783 W CB -0.416 29.047 29.460 0.005 0.000 1.138 783 W HN 0.168 nan 8.180 nan 0.000 0.515 784 A N 0.586 123.435 122.820 0.048 0.000 1.972 784 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 784 A C 1.905 179.483 177.584 -0.010 0.000 1.169 784 A CA 1.874 53.774 52.037 -0.229 0.000 0.635 784 A CB -0.695 18.341 19.000 0.060 0.000 0.810 784 A HN 0.409 nan 8.150 nan 0.000 0.446 785 K N -0.482 119.956 120.400 0.064 0.000 2.147 785 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 785 K C 1.313 177.926 176.600 0.022 0.000 1.049 785 K CA 1.595 57.928 56.287 0.077 0.000 0.936 785 K CB -0.133 32.413 32.500 0.076 0.000 0.722 785 K HN 0.559 nan 8.250 nan 0.000 0.446 786 V N -1.357 118.526 119.914 -0.051 0.000 3.427 786 V HA 0.221 4.341 4.120 -0.001 0.000 0.305 786 V C 0.070 176.075 176.094 -0.150 0.000 1.412 786 V CA -0.657 61.605 62.300 -0.062 0.000 1.086 786 V CB -0.216 31.595 31.823 -0.020 0.000 0.964 786 V HN 0.001 nan 8.190 nan 0.000 0.439 787 L N 3.358 124.407 121.223 -0.290 0.000 2.433 787 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 787 L C -2.377 174.427 176.870 -0.109 0.000 1.128 787 L CA -1.499 53.102 54.840 -0.398 0.000 0.875 787 L CB 0.287 41.847 42.059 -0.831 0.000 1.171 787 L HN 0.069 nan 8.230 nan 0.000 0.463 788 P HA 0.194 nan 4.420 nan 0.000 0.261 788 P C 0.660 178.045 177.300 0.141 0.000 1.183 788 P CA 1.081 64.215 63.100 0.057 0.000 0.761 788 P CB 0.683 32.415 31.700 0.054 0.000 0.785 789 G N 2.737 111.601 108.800 0.106 0.000 2.299 789 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.237 789 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.237 789 G C 0.936 175.939 174.900 0.172 0.000 1.027 789 G CA 0.069 45.250 45.100 0.135 0.000 0.619 789 G HN 0.463 nan 8.290 nan 0.000 0.513 790 F N 2.780 122.711 119.950 -0.031 0.000 2.234 790 F HA 0.206 4.732 4.527 -0.001 0.000 0.299 790 F C 2.849 178.633 175.800 -0.026 0.000 1.087 790 F CA 2.730 60.700 58.000 -0.051 0.000 1.340 790 F CB -0.400 38.522 39.000 -0.130 0.000 1.031 790 F HN 0.444 nan 8.300 nan 0.000 0.500 791 K N -0.004 120.409 120.400 0.021 0.000 2.283 791 K HA -0.104 4.216 4.320 -0.001 0.000 0.202 791 K C 1.581 178.139 176.600 -0.070 0.000 1.048 791 K CA 1.608 57.863 56.287 -0.053 0.000 0.948 791 K CB -1.145 31.351 32.500 -0.007 0.000 0.742 791 K HN 0.388 nan 8.250 nan 0.000 0.458 792 N N 0.200 118.875 118.700 -0.041 0.000 2.457 792 N HA 0.060 4.799 4.740 -0.001 0.000 0.180 792 N C 0.324 175.803 175.510 -0.053 0.000 1.050 792 N CA 0.272 53.303 53.050 -0.032 0.000 0.906 792 N CB -0.117 38.369 38.487 -0.002 0.000 0.968 792 N HN 0.454 nan 8.380 nan 0.000 0.445 793 L N 1.707 122.864 121.223 -0.110 0.000 2.395 793 L HA 0.311 4.650 4.340 -0.001 0.000 0.269 793 L C -2.025 174.758 176.870 -0.145 0.000 1.133 793 L CA -1.772 52.994 54.840 -0.123 0.000 0.812 793 L CB 0.249 42.186 42.059 -0.204 0.000 1.125 793 L HN -0.250 nan 8.230 nan 0.000 0.452 794 P HA -0.067 nan 4.420 nan 0.000 0.267 794 P C 0.526 177.752 177.300 -0.123 0.000 1.200 794 P CA -0.204 62.843 63.100 -0.087 0.000 0.772 794 P CB 0.591 32.257 31.700 -0.057 0.000 0.855 795 L N 3.966 125.129 121.223 -0.100 0.000 2.043 795 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 795 L C 2.467 179.292 176.870 -0.075 0.000 1.075 795 L CA 2.818 57.599 54.840 -0.097 0.000 0.752 795 L CB -1.633 40.392 42.059 -0.057 0.000 0.891 795 L HN 0.472 nan 8.230 nan 0.000 0.432 796 E N -0.665 119.505 120.200 -0.051 0.000 2.118 796 E HA -0.279 4.071 4.350 -0.001 0.000 0.195 796 E C 1.869 178.453 176.600 -0.027 0.000 0.992 796 E CA 1.730 58.114 56.400 -0.028 0.000 0.804 796 E CB -1.045 28.641 29.700 -0.023 0.000 0.741 796 E HN 0.704 nan 8.360 nan 0.000 0.458 797 D N -0.089 120.275 120.400 -0.060 0.000 2.149 797 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 797 D C 2.209 178.472 176.300 -0.061 0.000 0.972 797 D CA 1.152 55.116 54.000 -0.059 0.000 0.835 797 D CB -0.298 40.460 40.800 -0.070 0.000 0.966 797 D HN 0.611 nan 8.370 nan 0.000 0.476 798 Q N 0.143 119.827 119.800 -0.193 0.000 2.061 798 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 798 Q C 2.379 178.441 176.000 0.103 0.000 0.984 798 Q CA 0.939 56.569 55.803 -0.289 0.000 0.846 798 Q CB -0.083 28.330 28.738 -0.542 0.000 0.902 798 Q HN 0.324 nan 8.270 nan 0.000 0.421 799 I N 0.259 120.868 120.570 0.065 0.000 2.226 799 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 799 I C 2.283 178.497 176.117 0.163 0.000 1.100 799 I CA 1.162 62.532 61.300 0.116 0.000 1.374 799 I CB -0.369 37.670 38.000 0.065 0.000 1.057 799 I HN 0.193 nan 8.210 nan 0.000 0.413 800 T N 1.218 115.863 114.554 0.152 0.000 2.684 800 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 800 T C 1.921 176.825 174.700 0.340 0.000 1.036 800 T CA 1.440 63.683 62.100 0.239 0.000 1.148 800 T CB -0.331 68.613 68.868 0.127 0.000 0.863 800 T HN 0.238 nan 8.240 nan 0.000 0.436 801 L N 0.047 121.433 121.223 0.272 0.000 2.093 801 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 801 L C 2.426 179.504 176.870 0.348 0.000 1.085 801 L CA 0.990 56.019 54.840 0.315 0.000 0.755 801 L CB -0.507 41.785 42.059 0.388 0.000 0.904 801 L HN 0.263 nan 8.230 nan 0.000 0.435 802 I N -0.558 120.225 120.570 0.354 0.000 2.226 802 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 802 I C 2.589 178.887 176.117 0.302 0.000 1.100 802 I CA 1.363 62.847 61.300 0.306 0.000 1.374 802 I CB -0.224 37.948 38.000 0.286 0.000 1.057 802 I HN 0.344 nan 8.210 nan 0.000 0.413 803 Q N -0.436 119.523 119.800 0.264 0.000 2.119 803 Q HA -0.204 4.135 4.340 -0.001 0.000 0.201 803 Q C 2.090 178.261 176.000 0.284 0.000 0.972 803 Q CA 1.622 57.542 55.803 0.196 0.000 0.847 803 Q CB -0.115 28.665 28.738 0.070 0.000 0.903 803 Q HN 0.512 nan 8.270 nan 0.000 0.433 804 Y N -0.100 120.338 120.300 0.229 0.000 2.373 804 Y HA -0.115 4.435 4.550 -0.001 0.000 0.293 804 Y C 2.438 178.456 175.900 0.195 0.000 1.129 804 Y CA 1.284 59.509 58.100 0.208 0.000 1.226 804 Y CB 0.295 38.830 38.460 0.124 0.000 1.000 804 Y HN 0.135 nan 8.280 nan 0.000 0.549 805 S N -0.475 115.427 115.700 0.337 0.000 2.539 805 S HA -0.058 4.412 4.470 -0.001 0.000 0.221 805 S C 1.672 176.343 174.600 0.117 0.000 0.987 805 S CA -0.306 58.001 58.200 0.179 0.000 0.929 805 S CB -0.945 62.344 63.200 0.149 0.000 0.832 805 S HN 0.646 nan 8.310 nan 0.000 0.492 806 W N 1.714 123.062 121.300 0.080 0.000 2.321 806 W HA -0.191 4.469 4.660 0.000 0.000 0.306 806 W C 1.563 178.110 176.519 0.045 0.000 1.217 806 W CA 1.296 58.677 57.345 0.059 0.000 1.257 806 W CB -1.106 28.392 29.460 0.063 0.000 1.145 806 W HN 0.435 nan 8.180 nan 0.000 0.509 807 M N 1.898 120.832 119.600 -1.109 0.000 2.175 807 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 807 M C 2.594 178.653 176.300 -0.402 0.000 1.063 807 M CA 2.388 57.074 55.300 -1.022 0.000 1.119 807 M CB -0.814 31.097 32.600 -1.149 0.000 1.377 807 M HN 0.016 nan 8.290 nan 0.000 0.415 808 S N -0.085 115.450 115.700 -0.274 0.000 2.356 808 S HA -0.086 4.384 4.470 -0.001 0.000 0.223 808 S C 1.799 176.350 174.600 -0.082 0.000 1.032 808 S CA 1.451 59.556 58.200 -0.158 0.000 1.005 808 S CB -0.419 62.685 63.200 -0.159 0.000 0.867 808 S HN 0.588 nan 8.310 nan 0.000 0.449 809 L N 0.977 122.158 121.223 -0.069 0.000 2.017 809 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 809 L C 2.392 179.278 176.870 0.027 0.000 1.073 809 L CA 1.207 56.024 54.840 -0.038 0.000 0.745 809 L CB -0.613 41.408 42.059 -0.063 0.000 0.894 809 L HN 0.335 nan 8.230 nan 0.000 0.432 810 L N -0.443 120.791 121.223 0.018 0.000 2.109 810 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 810 L C 2.891 179.789 176.870 0.047 0.000 1.086 810 L CA 1.421 56.294 54.840 0.055 0.000 0.760 810 L CB -0.632 41.485 42.059 0.096 0.000 0.910 810 L HN 0.403 nan 8.230 nan 0.000 0.437 811 S N -0.357 115.345 115.700 0.004 0.000 2.387 811 S HA -0.180 4.290 4.470 -0.001 0.000 0.226 811 S C 1.950 176.595 174.600 0.076 0.000 1.026 811 S CA 0.574 58.771 58.200 -0.004 0.000 0.972 811 S CB -0.738 62.428 63.200 -0.056 0.000 0.814 811 S HN 0.306 nan 8.310 nan 0.000 0.477 812 F N 2.963 122.908 119.950 -0.008 0.000 2.146 812 F HA 0.183 4.710 4.527 -0.001 0.000 0.298 812 F C 2.585 178.549 175.800 0.274 0.000 1.096 812 F CA 0.620 58.691 58.000 0.117 0.000 1.275 812 F CB -0.854 38.203 39.000 0.096 0.000 1.008 812 F HN 0.297 nan 8.300 nan 0.000 0.480 813 A N -0.058 122.948 122.820 0.311 0.000 1.969 813 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 813 A C 2.086 179.772 177.584 0.170 0.000 1.169 813 A CA 1.512 53.735 52.037 0.309 0.000 0.635 813 A CB -1.157 17.975 19.000 0.221 0.000 0.810 813 A HN 0.476 nan 8.150 nan 0.000 0.445 814 L N -0.029 121.221 121.223 0.044 0.000 2.017 814 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 814 L C 2.395 179.174 176.870 -0.152 0.000 1.073 814 L CA 2.728 57.508 54.840 -0.101 0.000 0.745 814 L CB -0.723 41.190 42.059 -0.243 0.000 0.894 814 L HN 0.247 nan 8.230 nan 0.000 0.432 815 S N -0.826 114.751 115.700 -0.205 0.000 2.382 815 S HA -0.221 4.249 4.470 -0.001 0.000 0.228 815 S C 1.549 176.005 174.600 -0.239 0.000 1.027 815 S CA 1.328 59.283 58.200 -0.407 0.000 0.991 815 S CB -0.712 62.012 63.200 -0.793 0.000 0.823 815 S HN 0.709 nan 8.310 nan 0.000 0.469 816 W N 2.805 124.020 121.300 -0.143 0.000 2.333 816 W HA -0.157 4.502 4.660 -0.001 0.000 0.316 816 W C 2.077 178.554 176.519 -0.071 0.000 1.215 816 W CA 1.319 58.618 57.345 -0.076 0.000 1.278 816 W CB -0.358 28.715 29.460 -0.644 0.000 1.154 816 W HN 0.260 nan 8.180 nan 0.000 0.486 817 R N 0.250 120.728 120.500 -0.036 0.000 2.105 817 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 817 R C 2.439 178.621 176.300 -0.197 0.000 1.135 817 R CA 2.021 58.070 56.100 -0.085 0.000 0.967 817 R CB -0.753 29.609 30.300 0.103 0.000 0.861 817 R HN 0.076 nan 8.270 nan 0.000 0.442 818 S N 0.346 115.971 115.700 -0.125 0.000 2.368 818 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 818 S C 1.610 176.136 174.600 -0.124 0.000 1.030 818 S CA 1.308 59.458 58.200 -0.084 0.000 0.999 818 S CB -0.422 62.718 63.200 -0.100 0.000 0.844 818 S HN 0.394 nan 8.310 nan 0.000 0.459 819 Y N 2.852 122.943 120.300 -0.348 0.000 2.114 819 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 819 Y C 2.551 178.152 175.900 -0.497 0.000 1.143 819 Y CA 1.938 59.811 58.100 -0.378 0.000 1.135 819 Y CB -1.003 37.261 38.460 -0.326 0.000 0.980 819 Y HN 0.193 nan 8.280 nan 0.000 0.499 820 K N -0.534 119.337 120.400 -0.881 0.000 2.062 820 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 820 K C 1.895 178.003 176.600 -0.820 0.000 1.051 820 K CA 1.965 57.609 56.287 -1.071 0.000 0.941 820 K CB -1.366 30.391 32.500 -1.237 0.000 0.719 820 K HN 0.766 nan 8.250 nan 0.000 0.440 821 H N -0.771 117.947 119.070 -0.587 0.000 2.582 821 H HA 0.086 4.641 4.556 -0.001 0.000 0.269 821 H C 1.768 176.928 175.328 -0.279 0.000 0.962 821 H CA 1.483 57.211 56.048 -0.533 0.000 1.230 821 H CB 1.046 30.155 29.762 -1.088 0.000 1.445 821 H HN 0.587 nan 8.280 nan 0.000 0.528 822 T N -3.295 111.196 114.554 -0.105 0.000 3.144 822 T HA 0.095 4.445 4.350 -0.001 0.000 0.290 822 T C 0.211 174.874 174.700 -0.061 0.000 0.966 822 T CA -0.433 61.686 62.100 0.031 0.000 0.907 822 T CB -0.017 69.000 68.868 0.249 0.000 1.152 822 T HN 0.144 nan 8.240 nan 0.000 0.532 823 N N 1.515 120.130 118.700 -0.142 0.000 2.725 823 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 823 N C 0.169 175.638 175.510 -0.068 0.000 1.103 823 N CA 1.144 54.122 53.050 -0.119 0.000 0.707 823 N CB -2.018 36.406 38.487 -0.106 0.000 1.043 823 N HN 0.648 nan 8.380 nan 0.000 0.553 824 S N -2.088 113.579 115.700 -0.056 0.000 3.587 824 S HA -0.265 4.205 4.470 -0.001 0.000 0.337 824 S C 1.172 175.749 174.600 -0.039 0.000 1.119 824 S CA 1.217 59.384 58.200 -0.054 0.000 0.976 824 S CB -0.932 62.207 63.200 -0.102 0.000 0.922 824 S HN 0.631 nan 8.310 nan 0.000 0.503 825 Q N -1.357 118.336 119.800 -0.177 0.000 2.339 825 Q HA 0.239 4.578 4.340 -0.001 0.000 0.205 825 Q C 0.108 175.640 176.000 -0.779 0.000 0.925 825 Q CA 0.855 56.352 55.803 -0.510 0.000 0.898 825 Q CB 0.350 28.606 28.738 -0.802 0.000 1.013 825 Q HN 0.636 nan 8.270 nan 0.000 0.504 826 F N -0.763 119.203 119.950 0.027 0.000 2.664 826 F HA 0.407 4.934 4.527 -0.000 0.000 0.329 826 F C -0.558 175.227 175.800 -0.025 0.000 1.090 826 F CA -1.115 56.876 58.000 -0.016 0.000 0.978 826 F CB 0.974 39.994 39.000 0.034 0.000 1.378 826 F HN -0.260 nan 8.300 nan 0.000 0.495 827 L N 1.775 123.092 121.223 0.158 0.000 2.259 827 L HA 0.240 4.580 4.340 -0.001 0.000 0.288 827 L C -1.149 175.625 176.870 -0.159 0.000 1.051 827 L CA -0.562 54.193 54.840 -0.141 0.000 0.824 827 L CB 0.426 42.257 42.059 -0.379 0.000 1.206 827 L HN 0.545 nan 8.230 nan 0.000 0.429 828 Y N 3.765 123.911 120.300 -0.258 0.000 2.632 828 Y HA 0.143 4.692 4.550 -0.001 0.000 0.336 828 Y C 0.769 176.510 175.900 -0.264 0.000 1.237 828 Y CA -0.159 57.833 58.100 -0.180 0.000 1.595 828 Y CB -0.048 38.343 38.460 -0.115 0.000 1.508 828 Y HN 0.488 nan 8.280 nan 0.000 0.480 829 F N 2.546 122.362 119.950 -0.224 0.000 2.134 829 F HA 0.012 4.538 4.527 -0.000 0.000 0.299 829 F C 1.480 177.140 175.800 -0.233 0.000 1.097 829 F CA 1.302 59.162 58.000 -0.233 0.000 1.264 829 F CB -0.068 38.726 39.000 -0.344 0.000 1.001 829 F HN 0.446 nan 8.300 nan 0.000 0.479 830 A N -1.860 120.806 122.820 -0.256 0.000 2.599 830 A HA 0.483 4.803 4.320 -0.001 0.000 0.290 830 A C -2.156 174.939 177.584 -0.815 0.000 1.101 830 A CA -1.013 50.783 52.037 -0.401 0.000 0.674 830 A CB 0.238 19.107 19.000 -0.219 0.000 1.277 830 A HN -0.173 nan 8.150 nan 0.000 0.419 831 P HA -0.101 nan 4.420 nan 0.000 0.218 831 P C 0.403 177.475 177.300 -0.380 0.000 1.148 831 P CA 1.815 64.515 63.100 -0.667 0.000 0.822 831 P CB 0.100 31.472 31.700 -0.547 0.000 0.784 832 D N -1.837 118.421 120.400 -0.236 0.000 2.340 832 D HA 0.076 4.715 4.640 -0.001 0.000 0.217 832 D C 0.105 176.372 176.300 -0.054 0.000 1.081 832 D CA 0.025 54.022 54.000 -0.007 0.000 0.842 832 D CB -0.166 40.759 40.800 0.208 0.000 0.934 832 D HN 0.092 nan 8.370 nan 0.000 0.511 833 L N 1.121 122.218 121.223 -0.210 0.000 2.534 833 L HA 0.320 4.660 4.340 -0.001 0.000 0.259 833 L C -1.678 175.107 176.870 -0.142 0.000 1.108 833 L CA -0.754 53.955 54.840 -0.218 0.000 0.905 833 L CB 1.644 43.603 42.059 -0.167 0.000 1.138 833 L HN -0.216 nan 8.230 nan 0.000 0.475 834 V N 4.289 124.124 119.914 -0.132 0.000 2.417 834 V HA 0.476 4.596 4.120 -0.001 0.000 0.291 834 V C -0.347 175.844 176.094 0.161 0.000 1.024 834 V CA -0.476 61.794 62.300 -0.050 0.000 0.861 834 V CB 1.491 33.199 31.823 -0.192 0.000 0.985 834 V HN 0.351 nan 8.190 nan 0.000 0.436 835 F N 5.488 125.443 119.950 0.009 0.000 2.411 835 F HA 0.434 4.961 4.527 -0.001 0.000 0.355 835 F C 0.754 176.588 175.800 0.056 0.000 1.117 835 F CA -1.181 56.837 58.000 0.030 0.000 1.139 835 F CB 1.030 40.134 39.000 0.174 0.000 1.120 835 F HN 0.696 nan 8.300 nan 0.000 0.493 836 N N 2.079 120.842 118.700 0.104 0.000 2.476 836 N HA 0.129 4.869 4.740 -0.001 0.000 0.287 836 N C 0.728 176.307 175.510 0.115 0.000 1.262 836 N CA -0.443 52.728 53.050 0.202 0.000 0.980 836 N CB 0.341 38.883 38.487 0.091 0.000 1.163 836 N HN 0.411 nan 8.380 nan 0.000 0.592 837 E N -0.119 120.153 120.200 0.120 0.000 2.118 837 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 837 E C 1.266 177.907 176.600 0.068 0.000 0.992 837 E CA 1.188 57.640 56.400 0.085 0.000 0.804 837 E CB -0.107 29.675 29.700 0.136 0.000 0.741 837 E HN 0.800 nan 8.360 nan 0.000 0.458 838 E N 1.064 121.311 120.200 0.077 0.000 2.051 838 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 838 E C 1.961 178.531 176.600 -0.050 0.000 0.991 838 E CA 1.076 57.518 56.400 0.071 0.000 0.799 838 E CB 0.156 29.863 29.700 0.011 0.000 0.748 838 E HN 0.053 nan 8.360 nan 0.000 0.449 839 K N -0.096 120.168 120.400 -0.227 0.000 2.097 839 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 839 K C 2.255 178.581 176.600 -0.457 0.000 1.049 839 K CA 1.409 57.358 56.287 -0.563 0.000 0.933 839 K CB -0.160 31.622 32.500 -1.197 0.000 0.717 839 K HN 0.295 nan 8.250 nan 0.000 0.442 840 M N 0.081 119.596 119.600 -0.142 0.000 2.080 840 M HA -0.205 4.275 4.480 -0.001 0.000 0.260 840 M C 2.085 178.458 176.300 0.121 0.000 1.068 840 M CA 1.549 56.916 55.300 0.112 0.000 1.109 840 M CB -0.534 32.131 32.600 0.108 0.000 1.342 840 M HN 0.218 nan 8.290 nan 0.000 0.405 841 H N 0.160 119.329 119.070 0.165 0.000 2.321 841 H HA -0.126 4.430 4.556 -0.001 0.000 0.300 841 H C 2.059 177.391 175.328 0.008 0.000 1.087 841 H CA 1.542 57.604 56.048 0.024 0.000 1.319 841 H CB -0.572 29.114 29.762 -0.127 0.000 1.379 841 H HN 0.546 nan 8.280 nan 0.000 0.501 842 Q N 0.496 120.342 119.800 0.076 0.000 2.226 842 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 842 Q C 2.399 178.418 176.000 0.031 0.000 0.975 842 Q CA 1.530 57.343 55.803 0.017 0.000 0.866 842 Q CB -0.017 28.686 28.738 -0.059 0.000 0.915 842 Q HN 0.434 nan 8.270 nan 0.000 0.440 843 S N -0.193 115.532 115.700 0.042 0.000 2.474 843 S HA 0.065 4.534 4.470 -0.001 0.000 0.235 843 S C 1.380 176.073 174.600 0.154 0.000 0.997 843 S CA 0.462 58.729 58.200 0.113 0.000 0.949 843 S CB -0.045 63.289 63.200 0.223 0.000 0.766 843 S HN 0.424 nan 8.310 nan 0.000 0.517 844 A N 0.795 123.706 122.820 0.151 0.000 2.847 844 A HA -0.196 4.124 4.320 -0.001 0.000 0.263 844 A C 0.692 178.360 177.584 0.140 0.000 1.391 844 A CA 1.398 53.549 52.037 0.191 0.000 0.866 844 A CB -2.709 16.440 19.000 0.249 0.000 1.057 844 A HN 1.336 nan 8.150 nan 0.000 0.673 845 M N -3.685 115.909 119.600 -0.010 0.000 3.402 845 M HA 0.548 5.028 4.480 -0.001 0.000 0.372 845 M C 0.366 176.609 176.300 -0.096 0.000 1.610 845 M CA -0.304 54.826 55.300 -0.283 0.000 0.650 845 M CB -0.055 32.066 32.600 -0.798 0.000 1.421 845 M HN 0.344 nan 8.290 nan 0.000 0.493 846 Y N 1.379 121.630 120.300 -0.081 0.000 2.128 846 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 846 Y C 2.286 178.138 175.900 -0.081 0.000 1.154 846 Y CA 2.568 60.617 58.100 -0.085 0.000 1.149 846 Y CB 0.281 38.711 38.460 -0.050 0.000 0.976 846 Y HN 0.704 nan 8.280 nan 0.000 0.505 847 E N 0.068 120.226 120.200 -0.070 0.000 2.110 847 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 847 E C 2.091 178.574 176.600 -0.195 0.000 0.988 847 E CA 1.278 57.589 56.400 -0.148 0.000 0.804 847 E CB -0.233 29.462 29.700 -0.007 0.000 0.745 847 E HN 0.598 nan 8.360 nan 0.000 0.458 848 L N 0.077 121.185 121.223 -0.192 0.000 2.056 848 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 848 L C 2.719 179.485 176.870 -0.173 0.000 1.078 848 L CA 0.772 55.501 54.840 -0.185 0.000 0.749 848 L CB -0.371 41.536 42.059 -0.253 0.000 0.901 848 L HN 0.371 nan 8.230 nan 0.000 0.433 849 C N -0.558 118.629 119.300 -0.188 0.000 2.413 849 C HA -0.157 4.303 4.460 -0.001 0.000 0.276 849 C C 2.894 177.763 174.990 -0.203 0.000 1.248 849 C CA 0.481 59.411 59.018 -0.147 0.000 1.742 849 C CB -0.717 26.968 27.740 -0.092 0.000 2.017 849 C HN 0.535 nan 8.230 nan 0.000 0.481 850 Q N 0.378 119.975 119.800 -0.339 0.000 2.124 850 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 850 Q C 2.474 178.395 176.000 -0.132 0.000 0.977 850 Q CA 2.024 57.672 55.803 -0.259 0.000 0.850 850 Q CB -0.984 27.537 28.738 -0.362 0.000 0.901 850 Q HN 0.771 nan 8.270 nan 0.000 0.429 851 G N 0.510 109.225 108.800 -0.142 0.000 2.418 851 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 851 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 851 G C 1.520 176.348 174.900 -0.120 0.000 1.158 851 G CA 0.794 45.827 45.100 -0.112 0.000 0.771 851 G HN 0.247 nan 8.290 nan 0.000 0.545 852 M N -0.527 118.997 119.600 -0.125 0.000 2.175 852 M HA -0.018 4.461 4.480 -0.001 0.000 0.264 852 M C 2.300 178.495 176.300 -0.174 0.000 1.063 852 M CA 1.114 56.322 55.300 -0.154 0.000 1.119 852 M CB -0.455 32.049 32.600 -0.160 0.000 1.377 852 M HN 0.376 nan 8.290 nan 0.000 0.415 853 H N 0.262 119.192 119.070 -0.234 0.000 2.387 853 H HA -0.139 4.416 4.556 -0.000 0.000 0.299 853 H C 1.855 177.045 175.328 -0.231 0.000 1.090 853 H CA 1.201 57.109 56.048 -0.233 0.000 1.332 853 H CB 0.315 29.959 29.762 -0.195 0.000 1.386 853 H HN 0.349 nan 8.280 nan 0.000 0.516 854 Q N 0.384 120.026 119.800 -0.265 0.000 2.170 854 Q HA -0.120 4.219 4.340 -0.001 0.000 0.203 854 Q C 2.527 178.339 176.000 -0.313 0.000 0.976 854 Q CA 0.636 56.266 55.803 -0.290 0.000 0.858 854 Q CB -0.011 28.628 28.738 -0.165 0.000 0.907 854 Q HN 0.565 nan 8.270 nan 0.000 0.433 855 I N 0.481 120.859 120.570 -0.321 0.000 2.252 855 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 855 I C 2.134 177.804 176.117 -0.745 0.000 1.102 855 I CA 0.977 62.031 61.300 -0.410 0.000 1.385 855 I CB -1.247 36.542 38.000 -0.352 0.000 1.064 855 I HN 0.056 nan 8.210 nan 0.000 0.414 856 S N 1.293 116.557 115.700 -0.726 0.000 2.370 856 S HA -0.138 4.331 4.470 -0.001 0.000 0.226 856 S C 2.126 176.407 174.600 -0.532 0.000 1.033 856 S CA 1.220 58.977 58.200 -0.739 0.000 1.011 856 S CB -0.445 62.489 63.200 -0.442 0.000 0.852 856 S HN 0.379 nan 8.310 nan 0.000 0.457 857 L N 1.317 122.242 121.223 -0.497 0.000 2.141 857 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 857 L C 2.773 179.502 176.870 -0.236 0.000 1.094 857 L CA 0.895 55.520 54.840 -0.358 0.000 0.763 857 L CB -0.467 41.353 42.059 -0.398 0.000 0.908 857 L HN 0.302 nan 8.230 nan 0.000 0.437 858 Q N -0.398 119.269 119.800 -0.222 0.000 2.170 858 Q HA -0.163 4.177 4.340 -0.001 0.000 0.203 858 Q C 2.273 178.267 176.000 -0.010 0.000 0.976 858 Q CA 1.560 57.310 55.803 -0.088 0.000 0.858 858 Q CB -0.258 28.461 28.738 -0.032 0.000 0.907 858 Q HN 0.564 nan 8.270 nan 0.000 0.433 859 F N 0.074 119.780 119.950 -0.406 0.000 2.171 859 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 859 F C 2.404 177.761 175.800 -0.738 0.000 1.090 859 F CA 0.366 57.941 58.000 -0.708 0.000 1.293 859 F CB 0.027 38.319 39.000 -1.181 0.000 1.013 859 F HN -0.095 nan 8.300 nan 0.000 0.486 860 V N 0.361 120.116 119.914 -0.266 0.000 2.358 860 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 860 V C 2.771 178.852 176.094 -0.022 0.000 1.047 860 V CA 2.305 64.589 62.300 -0.026 0.000 1.035 860 V CB -1.192 30.644 31.823 0.022 0.000 0.658 860 V HN 0.352 nan 8.190 nan 0.000 0.452 861 R N 0.058 120.527 120.500 -0.053 0.000 2.081 861 R HA -0.034 4.305 4.340 -0.001 0.000 0.235 861 R C 2.024 178.313 176.300 -0.018 0.000 1.131 861 R CA 2.015 58.097 56.100 -0.031 0.000 0.960 861 R CB -1.213 29.064 30.300 -0.038 0.000 0.856 861 R HN 0.607 nan 8.270 nan 0.000 0.436 862 L N -0.031 121.172 121.223 -0.033 0.000 2.509 862 L HA 0.056 4.396 4.340 -0.001 0.000 0.222 862 L C 0.134 176.995 176.870 -0.015 0.000 1.123 862 L CA -0.132 54.693 54.840 -0.024 0.000 0.856 862 L CB 0.073 42.109 42.059 -0.039 0.000 0.985 862 L HN 0.387 nan 8.230 nan 0.000 0.456 863 Q N 0.970 120.768 119.800 -0.002 0.000 2.453 863 Q HA -0.207 4.132 4.340 -0.001 0.000 0.330 863 Q C -0.213 175.838 176.000 0.084 0.000 1.417 863 Q CA 0.533 56.389 55.803 0.088 0.000 0.902 863 Q CB -1.678 27.108 28.738 0.079 0.000 1.154 863 Q HN 0.287 nan 8.270 nan 0.000 0.395 864 L N 0.892 122.094 121.223 -0.035 0.000 2.490 864 L HA 0.116 4.456 4.340 -0.001 0.000 0.274 864 L C 1.020 178.044 176.870 0.258 0.000 1.201 864 L CA 1.085 55.908 54.840 -0.029 0.000 0.869 864 L CB 0.795 42.622 42.059 -0.387 0.000 1.123 864 L HN 0.385 nan 8.230 nan 0.000 0.484 865 T N 1.205 115.878 114.554 0.198 0.000 2.927 865 T HA 0.218 4.568 4.350 -0.001 0.000 0.281 865 T C 0.932 175.812 174.700 0.300 0.000 0.998 865 T CA -0.243 62.031 62.100 0.291 0.000 1.019 865 T CB 0.524 69.492 68.868 0.167 0.000 1.061 865 T HN 0.544 nan 8.240 nan 0.000 0.518 866 F N 1.307 121.387 119.950 0.216 0.000 2.126 866 F HA -0.054 4.472 4.527 -0.000 0.000 0.299 866 F C 2.152 177.911 175.800 -0.068 0.000 1.096 866 F CA 1.673 59.641 58.000 -0.053 0.000 1.255 866 F CB -0.168 38.891 39.000 0.097 0.000 0.997 866 F HN 0.666 nan 8.300 nan 0.000 0.479 867 E N 0.613 120.831 120.200 0.029 0.000 2.051 867 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 867 E C 2.017 178.529 176.600 -0.147 0.000 0.991 867 E CA 1.819 58.171 56.400 -0.079 0.000 0.799 867 E CB -0.420 29.302 29.700 0.037 0.000 0.748 867 E HN 0.541 nan 8.360 nan 0.000 0.449 868 E N -0.413 119.736 120.200 -0.084 0.000 2.051 868 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 868 E C 1.927 178.439 176.600 -0.146 0.000 0.991 868 E CA 1.185 57.532 56.400 -0.089 0.000 0.799 868 E CB -0.310 29.359 29.700 -0.052 0.000 0.748 868 E HN 0.323 nan 8.360 nan 0.000 0.449 869 Y N 1.992 122.062 120.300 -0.383 0.000 2.114 869 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 869 Y C 2.610 178.257 175.900 -0.420 0.000 1.165 869 Y CA 2.314 60.122 58.100 -0.488 0.000 1.148 869 Y CB -0.805 36.991 38.460 -1.107 0.000 0.972 869 Y HN 0.095 nan 8.280 nan 0.000 0.504 870 T N -1.480 112.604 114.554 -0.783 0.000 2.788 870 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 870 T C 1.943 176.414 174.700 -0.381 0.000 1.044 870 T CA 1.822 63.486 62.100 -0.727 0.000 1.139 870 T CB -0.895 67.614 68.868 -0.598 0.000 0.867 870 T HN 0.463 nan 8.240 nan 0.000 0.454 871 I N 0.581 121.004 120.570 -0.244 0.000 2.353 871 I HA -0.037 4.133 4.170 -0.001 0.000 0.248 871 I C 2.790 178.813 176.117 -0.157 0.000 1.119 871 I CA 1.184 62.430 61.300 -0.090 0.000 1.417 871 I CB -0.367 37.630 38.000 -0.006 0.000 1.078 871 I HN 0.188 nan 8.210 nan 0.000 0.421 872 M N 0.269 119.742 119.600 -0.211 0.000 2.159 872 M HA -0.225 4.254 4.480 -0.001 0.000 0.263 872 M C 2.330 178.376 176.300 -0.423 0.000 1.063 872 M CA 1.685 56.822 55.300 -0.270 0.000 1.110 872 M CB -0.305 32.185 32.600 -0.182 0.000 1.374 872 M HN 0.050 nan 8.290 nan 0.000 0.411 873 K N 0.287 120.431 120.400 -0.428 0.000 2.097 873 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 873 K C 1.578 178.021 176.600 -0.261 0.000 1.049 873 K CA 1.226 57.261 56.287 -0.420 0.000 0.933 873 K CB -0.009 32.182 32.500 -0.515 0.000 0.717 873 K HN 0.127 nan 8.250 nan 0.000 0.442 874 V N 1.423 121.203 119.914 -0.224 0.000 2.358 874 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 874 V C 2.188 178.107 176.094 -0.292 0.000 1.047 874 V CA 1.576 63.701 62.300 -0.292 0.000 1.035 874 V CB -0.405 30.993 31.823 -0.708 0.000 0.658 874 V HN 0.315 nan 8.190 nan 0.000 0.452 875 L N -0.683 120.396 121.223 -0.240 0.000 2.131 875 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 875 L C 2.362 179.147 176.870 -0.142 0.000 1.092 875 L CA 1.312 56.071 54.840 -0.136 0.000 0.759 875 L CB -0.552 41.485 42.059 -0.037 0.000 0.903 875 L HN 0.312 nan 8.230 nan 0.000 0.435 876 L N -0.725 120.353 121.223 -0.241 0.000 2.093 876 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 876 L C 2.542 179.350 176.870 -0.104 0.000 1.085 876 L CA 0.672 55.371 54.840 -0.234 0.000 0.755 876 L CB -0.467 41.369 42.059 -0.371 0.000 0.904 876 L HN 0.257 nan 8.230 nan 0.000 0.435 877 L N 0.092 121.268 121.223 -0.079 0.000 2.127 877 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 877 L C 1.599 178.516 176.870 0.077 0.000 1.089 877 L CA 1.792 56.634 54.840 0.003 0.000 0.757 877 L CB -0.228 41.803 42.059 -0.047 0.000 0.899 877 L HN 0.174 nan 8.230 nan 0.000 0.434 878 L N -0.585 120.670 121.223 0.054 0.000 2.984 878 L HA 0.229 4.569 4.340 -0.001 0.000 0.246 878 L C 1.383 178.393 176.870 0.233 0.000 1.268 878 L CA 0.472 55.442 54.840 0.216 0.000 1.054 878 L CB -0.414 41.652 42.059 0.012 0.000 1.393 878 L HN 0.327 nan 8.230 nan 0.000 0.532 879 S N -3.019 112.762 115.700 0.136 0.000 2.523 879 S HA 0.169 4.639 4.470 -0.001 0.000 0.217 879 S C 0.662 175.357 174.600 0.159 0.000 0.996 879 S CA -0.257 58.011 58.200 0.112 0.000 0.921 879 S CB 0.404 63.597 63.200 -0.013 0.000 0.829 879 S HN 0.193 nan 8.310 nan 0.000 0.495 880 T N 3.235 117.858 114.554 0.115 0.000 2.928 880 T HA 0.685 5.035 4.350 -0.001 0.000 0.296 880 T C -0.593 173.999 174.700 -0.180 0.000 1.000 880 T CA -0.688 61.430 62.100 0.031 0.000 0.989 880 T CB 1.539 70.507 68.868 0.167 0.000 1.005 880 T HN 0.483 nan 8.240 nan 0.000 0.442 881 I N 0.204 120.574 120.570 -0.334 0.000 3.042 881 I HA 0.792 4.962 4.170 -0.001 0.000 0.310 881 I C -3.091 172.668 176.117 -0.596 0.000 1.117 881 I CA -3.556 57.409 61.300 -0.559 0.000 1.003 881 I CB 2.345 40.002 38.000 -0.571 0.000 1.228 881 I HN 0.252 nan 8.210 nan 0.000 0.443 882 P HA 0.198 nan 4.420 nan 0.000 0.271 882 P C 0.523 177.706 177.300 -0.195 0.000 1.216 882 P CA -0.060 62.824 63.100 -0.360 0.000 0.776 882 P CB 0.844 32.404 31.700 -0.234 0.000 0.881 883 K N 2.972 123.317 120.400 -0.091 0.000 2.113 883 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 883 K C 1.131 177.694 176.600 -0.062 0.000 1.047 883 K CA 2.391 58.643 56.287 -0.057 0.000 0.928 883 K CB -1.688 30.804 32.500 -0.013 0.000 0.716 883 K HN 0.718 nan 8.250 nan 0.000 0.446 884 D N -1.466 118.899 120.400 -0.059 0.000 2.277 884 D HA 0.214 4.854 4.640 -0.001 0.000 0.208 884 D C 1.084 177.338 176.300 -0.075 0.000 0.962 884 D CA 0.852 54.821 54.000 -0.052 0.000 0.865 884 D CB -0.287 40.492 40.800 -0.035 0.000 0.939 884 D HN 0.840 nan 8.370 nan 0.000 0.510 885 G N -0.027 108.701 108.800 -0.120 0.000 2.619 885 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.686 885 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.686 885 G C -0.849 173.957 174.900 -0.157 0.000 1.256 885 G CA -0.604 44.406 45.100 -0.150 0.000 0.826 885 G HN 0.184 nan 8.290 nan 0.000 0.619 886 L N 0.375 121.483 121.223 -0.192 0.000 2.468 886 L HA 0.458 4.797 4.340 -0.001 0.000 0.254 886 L C 2.191 179.008 176.870 -0.089 0.000 1.171 886 L CA -0.272 54.472 54.840 -0.161 0.000 0.809 886 L CB 0.755 42.684 42.059 -0.216 0.000 1.155 886 L HN 0.884 nan 8.230 nan 0.000 0.473 887 K N 0.048 120.409 120.400 -0.065 0.000 2.063 887 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 887 K C 0.646 177.229 176.600 -0.028 0.000 1.048 887 K CA 1.298 57.561 56.287 -0.041 0.000 0.928 887 K CB 0.068 32.547 32.500 -0.035 0.000 0.713 887 K HN 0.436 nan 8.250 nan 0.000 0.442 888 S N 0.125 115.813 115.700 -0.020 0.000 2.542 888 S HA 0.141 4.611 4.470 -0.001 0.000 0.245 888 S C 0.060 174.686 174.600 0.043 0.000 1.325 888 S CA -0.752 57.452 58.200 0.008 0.000 1.176 888 S CB 1.334 64.543 63.200 0.013 0.000 1.045 888 S HN 0.265 nan 8.310 nan 0.000 0.481 889 Q N 3.973 123.792 119.800 0.031 0.000 2.124 889 Q HA 0.066 4.406 4.340 -0.001 0.000 0.202 889 Q C 2.056 178.144 176.000 0.147 0.000 0.977 889 Q CA 2.308 58.157 55.803 0.077 0.000 0.850 889 Q CB -0.385 28.371 28.738 0.029 0.000 0.901 889 Q HN 0.870 nan 8.270 nan 0.000 0.429 890 A N -0.049 122.821 122.820 0.084 0.000 1.902 890 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 890 A C 2.237 179.864 177.584 0.072 0.000 1.181 890 A CA 1.820 53.898 52.037 0.069 0.000 0.623 890 A CB -1.043 17.979 19.000 0.037 0.000 0.818 890 A HN 0.466 nan 8.150 nan 0.000 0.443 891 A N -1.138 121.728 122.820 0.077 0.000 1.898 891 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 891 A C 2.054 179.700 177.584 0.103 0.000 1.181 891 A CA 1.473 53.550 52.037 0.066 0.000 0.620 891 A CB -0.732 18.296 19.000 0.046 0.000 0.819 891 A HN 0.720 nan 8.150 nan 0.000 0.442 892 F N 1.033 120.984 119.950 0.002 0.000 2.095 892 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 892 F C 2.280 178.097 175.800 0.028 0.000 1.104 892 F CA 2.260 60.271 58.000 0.019 0.000 1.232 892 F CB -0.058 38.942 39.000 0.001 0.000 0.987 892 F HN 0.217 nan 8.300 nan 0.000 0.475 893 E N 0.452 120.665 120.200 0.023 0.000 2.110 893 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 893 E C 2.128 178.655 176.600 -0.121 0.000 0.988 893 E CA 1.446 57.785 56.400 -0.101 0.000 0.804 893 E CB -0.558 29.171 29.700 0.049 0.000 0.745 893 E HN 0.695 nan 8.360 nan 0.000 0.458 894 E N 0.650 120.818 120.200 -0.054 0.000 2.051 894 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 894 E C 2.180 178.749 176.600 -0.052 0.000 0.991 894 E CA 1.146 57.523 56.400 -0.040 0.000 0.799 894 E CB -0.103 29.589 29.700 -0.013 0.000 0.748 894 E HN 0.157 nan 8.360 nan 0.000 0.449 895 M N 0.307 119.873 119.600 -0.056 0.000 2.132 895 M HA -0.171 4.309 4.480 -0.001 0.000 0.263 895 M C 2.528 178.838 176.300 0.017 0.000 1.065 895 M CA 1.496 56.807 55.300 0.020 0.000 1.122 895 M CB -0.069 32.573 32.600 0.069 0.000 1.365 895 M HN -0.002 nan 8.290 nan 0.000 0.411 896 R N -0.727 119.638 120.500 -0.226 0.000 2.073 896 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 896 R C 1.844 178.117 176.300 -0.045 0.000 1.134 896 R CA 2.288 58.256 56.100 -0.220 0.000 0.952 896 R CB -0.479 29.498 30.300 -0.539 0.000 0.850 896 R HN 0.372 nan 8.270 nan 0.000 0.433 897 T N 0.554 115.070 114.554 -0.064 0.000 2.720 897 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 897 T C 1.392 176.093 174.700 0.001 0.000 1.037 897 T CA 1.867 63.962 62.100 -0.008 0.000 1.144 897 T CB -0.357 68.498 68.868 -0.021 0.000 0.864 897 T HN 0.490 nan 8.240 nan 0.000 0.444 898 N N -0.353 118.328 118.700 -0.031 0.000 2.120 898 N HA -0.093 4.647 4.740 -0.001 0.000 0.188 898 N C 1.619 177.027 175.510 -0.171 0.000 1.024 898 N CA 1.095 54.076 53.050 -0.114 0.000 0.852 898 N CB -0.184 38.198 38.487 -0.176 0.000 1.003 898 N HN 0.390 nan 8.380 nan 0.000 0.424 899 Y N 1.045 121.321 120.300 -0.041 0.000 2.314 899 Y HA 0.025 4.575 4.550 -0.001 0.000 0.293 899 Y C 2.006 177.915 175.900 0.015 0.000 1.129 899 Y CA 0.598 58.679 58.100 -0.030 0.000 1.201 899 Y CB -0.074 38.354 38.460 -0.054 0.000 0.999 899 Y HN 0.061 nan 8.280 nan 0.000 0.541 900 I N -0.025 120.658 120.570 0.190 0.000 2.286 900 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 900 I C 2.487 178.690 176.117 0.142 0.000 1.115 900 I CA 1.457 62.898 61.300 0.234 0.000 1.392 900 I CB -0.289 37.896 38.000 0.308 0.000 1.065 900 I HN 0.113 nan 8.210 nan 0.000 0.418 901 K N 0.805 121.233 120.400 0.048 0.000 2.097 901 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 901 K C 2.027 178.597 176.600 -0.050 0.000 1.049 901 K CA 1.284 57.556 56.287 -0.025 0.000 0.933 901 K CB 0.079 32.549 32.500 -0.050 0.000 0.717 901 K HN 0.204 nan 8.250 nan 0.000 0.442 902 E N 0.838 121.004 120.200 -0.058 0.000 2.085 902 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 902 E C 2.030 178.621 176.600 -0.014 0.000 0.994 902 E CA 0.941 57.303 56.400 -0.063 0.000 0.801 902 E CB -0.282 29.360 29.700 -0.096 0.000 0.743 902 E HN 0.238 nan 8.360 nan 0.000 0.453 903 L N 1.226 122.477 121.223 0.046 0.000 2.056 903 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 903 L C 2.406 179.316 176.870 0.066 0.000 1.078 903 L CA 1.527 56.413 54.840 0.077 0.000 0.749 903 L CB -0.303 41.837 42.059 0.136 0.000 0.901 903 L HN -0.056 nan 8.230 nan 0.000 0.433 904 R N 0.240 120.738 120.500 -0.003 0.000 2.083 904 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 904 R C 2.356 178.519 176.300 -0.228 0.000 1.137 904 R CA 2.054 57.989 56.100 -0.276 0.000 0.951 904 R CB -0.525 29.526 30.300 -0.415 0.000 0.851 904 R HN 0.466 nan 8.270 nan 0.000 0.434 905 K N 0.296 120.609 120.400 -0.145 0.000 2.057 905 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 905 K C 1.941 178.487 176.600 -0.090 0.000 1.049 905 K CA 1.800 58.017 56.287 -0.117 0.000 0.931 905 K CB -0.680 31.768 32.500 -0.087 0.000 0.714 905 K HN 0.088 nan 8.250 nan 0.000 0.440 906 M N 1.291 120.854 119.600 -0.062 0.000 2.213 906 M HA -0.064 4.416 4.480 -0.001 0.000 0.263 906 M C 2.044 178.320 176.300 -0.040 0.000 1.062 906 M CA 1.779 57.056 55.300 -0.037 0.000 1.105 906 M CB -0.084 32.504 32.600 -0.020 0.000 1.385 906 M HN 0.364 nan 8.290 nan 0.000 0.417 907 V N -3.642 116.238 119.914 -0.057 0.000 3.649 907 V HA 0.184 4.304 4.120 -0.001 0.000 0.275 907 V C 0.494 176.524 176.094 -0.106 0.000 1.281 907 V CA 0.042 62.307 62.300 -0.059 0.000 1.143 907 V CB -1.596 30.214 31.823 -0.022 0.000 0.892 907 V HN 0.242 nan 8.190 nan 0.000 0.441 908 T N 3.275 117.752 114.554 -0.128 0.000 2.752 908 T HA 0.516 4.865 4.350 -0.001 0.000 0.295 908 T C 0.327 174.982 174.700 -0.075 0.000 0.923 908 T CA 0.648 62.669 62.100 -0.131 0.000 1.112 908 T CB 0.637 69.421 68.868 -0.139 0.000 0.884 908 T HN 0.881 nan 8.240 nan 0.000 0.525 909 K N 0.651 121.014 120.400 -0.062 0.000 2.090 909 K HA 0.736 5.055 4.320 -0.001 0.000 0.250 909 K C 0.569 177.152 176.600 -0.027 0.000 1.004 909 K CA -0.324 55.942 56.287 -0.034 0.000 0.919 909 K CB -0.260 32.227 32.500 -0.022 0.000 1.045 909 K HN 1.056 nan 8.250 nan 0.000 0.471 913 N N 0.661 119.364 118.700 0.004 0.000 2.640 913 N HA 0.222 4.962 4.740 -0.001 0.000 0.262 913 N C 1.011 176.542 175.510 0.036 0.000 1.174 913 N CA 0.364 53.427 53.050 0.022 0.000 0.791 913 N CB 1.450 39.948 38.487 0.018 0.000 1.279 913 N HN 0.804 nan 8.380 nan 0.000 0.535 914 S N 0.976 116.720 115.700 0.075 0.000 2.370 914 S HA -0.102 4.368 4.470 -0.001 0.000 0.226 914 S C 1.998 176.744 174.600 0.243 0.000 1.033 914 S CA 1.453 59.749 58.200 0.160 0.000 1.011 914 S CB -0.685 62.657 63.200 0.236 0.000 0.852 914 S HN 0.465 nan 8.310 nan 0.000 0.457 915 G N 1.293 110.198 108.800 0.175 0.000 2.491 915 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 915 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 915 G C 1.852 176.837 174.900 0.142 0.000 1.180 915 G CA 1.893 47.089 45.100 0.160 0.000 0.774 915 G HN 0.843 nan 8.290 nan 0.000 0.562 916 Q N 0.234 120.086 119.800 0.085 0.000 2.084 916 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 916 Q C 2.784 178.814 176.000 0.050 0.000 0.978 916 Q CA 2.096 57.936 55.803 0.062 0.000 0.844 916 Q CB -0.945 27.813 28.738 0.034 0.000 0.898 916 Q HN 0.500 nan 8.270 nan 0.000 0.426 917 S N -0.543 115.154 115.700 -0.005 0.000 2.356 917 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 917 S C 1.707 176.225 174.600 -0.135 0.000 1.032 917 S CA 1.206 59.328 58.200 -0.130 0.000 1.005 917 S CB -0.462 62.569 63.200 -0.282 0.000 0.867 917 S HN 0.828 nan 8.310 nan 0.000 0.449 918 W N 1.921 123.266 121.300 0.075 0.000 2.388 918 W HA -0.035 4.625 4.660 0.000 0.000 0.294 918 W C 2.660 179.295 176.519 0.192 0.000 1.212 918 W CA 0.425 57.848 57.345 0.130 0.000 1.271 918 W CB -0.328 29.177 29.460 0.075 0.000 1.126 918 W HN 0.343 nan 8.180 nan 0.000 0.535 919 Q N -0.070 119.916 119.800 0.310 0.000 2.084 919 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 919 Q C 2.243 178.398 176.000 0.258 0.000 0.978 919 Q CA 1.447 57.393 55.803 0.239 0.000 0.844 919 Q CB -0.320 28.500 28.738 0.136 0.000 0.898 919 Q HN 0.276 nan 8.270 nan 0.000 0.426 920 R N -0.247 120.363 120.500 0.183 0.000 2.090 920 R HA -0.122 4.217 4.340 -0.001 0.000 0.228 920 R C 2.006 178.395 176.300 0.149 0.000 1.110 920 R CA 0.897 57.076 56.100 0.132 0.000 0.973 920 R CB -0.176 30.165 30.300 0.068 0.000 0.869 920 R HN 0.204 nan 8.270 nan 0.000 0.440 921 F N 0.353 120.320 119.950 0.029 0.000 2.171 921 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 921 F C 1.917 177.776 175.800 0.098 0.000 1.090 921 F CA 1.626 59.624 58.000 -0.004 0.000 1.293 921 F CB -0.520 38.434 39.000 -0.076 0.000 1.013 921 F HN 0.107 nan 8.300 nan 0.000 0.486 922 Y N 1.020 121.433 120.300 0.187 0.000 2.181 922 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 922 Y C 2.389 178.292 175.900 0.005 0.000 1.146 922 Y CA 2.141 60.330 58.100 0.148 0.000 1.164 922 Y CB -0.653 37.945 38.460 0.230 0.000 0.982 922 Y HN 0.200 nan 8.280 nan 0.000 0.515 923 Q N -0.013 119.811 119.800 0.041 0.000 2.119 923 Q HA -0.132 4.208 4.340 -0.001 0.000 0.201 923 Q C 2.250 178.135 176.000 -0.191 0.000 0.972 923 Q CA 1.749 57.498 55.803 -0.090 0.000 0.847 923 Q CB -0.093 28.671 28.738 0.044 0.000 0.903 923 Q HN 0.532 nan 8.270 nan 0.000 0.433 924 L N 0.065 121.160 121.223 -0.213 0.000 2.131 924 L HA -0.101 4.238 4.340 -0.001 0.000 0.206 924 L C 2.605 179.242 176.870 -0.389 0.000 1.087 924 L CA 1.485 56.169 54.840 -0.260 0.000 0.767 924 L CB -0.736 41.163 42.059 -0.268 0.000 0.917 924 L HN 0.380 nan 8.230 nan 0.000 0.441 925 T N -2.950 111.258 114.554 -0.576 0.000 2.951 925 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 925 T C 2.164 176.746 174.700 -0.198 0.000 1.073 925 T CA 1.249 62.958 62.100 -0.652 0.000 1.134 925 T CB -0.291 67.937 68.868 -1.067 0.000 0.884 925 T HN 0.294 nan 8.240 nan 0.000 0.479 926 K N 1.942 122.181 120.400 -0.268 0.000 2.057 926 K HA 0.225 4.545 4.320 -0.001 0.000 0.207 926 K C 2.323 178.829 176.600 -0.157 0.000 1.049 926 K CA 1.312 57.394 56.287 -0.341 0.000 0.931 926 K CB -1.237 30.881 32.500 -0.638 0.000 0.714 926 K HN 0.382 nan 8.250 nan 0.000 0.440 927 L N 0.631 121.766 121.223 -0.146 0.000 2.017 927 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 927 L C 2.453 179.301 176.870 -0.036 0.000 1.073 927 L CA 1.815 56.630 54.840 -0.041 0.000 0.745 927 L CB -0.886 41.189 42.059 0.027 0.000 0.894 927 L HN 0.466 nan 8.230 nan 0.000 0.432 928 L N -0.016 121.142 121.223 -0.108 0.000 1.990 928 L HA -0.304 4.035 4.340 -0.001 0.000 0.213 928 L C 2.359 179.154 176.870 -0.125 0.000 1.072 928 L CA 1.883 56.628 54.840 -0.159 0.000 0.755 928 L CB -0.787 41.175 42.059 -0.161 0.000 0.889 928 L HN 0.274 nan 8.230 nan 0.000 0.432 929 D N -0.590 119.826 120.400 0.027 0.000 2.144 929 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 929 D C 2.377 178.734 176.300 0.096 0.000 0.984 929 D CA 1.578 55.659 54.000 0.136 0.000 0.834 929 D CB -0.140 40.895 40.800 0.392 0.000 0.955 929 D HN 0.355 nan 8.370 nan 0.000 0.465 930 S N -0.367 115.359 115.700 0.043 0.000 2.447 930 S HA -0.117 4.353 4.470 -0.001 0.000 0.233 930 S C 1.853 176.454 174.600 0.001 0.000 1.006 930 S CA 0.555 58.778 58.200 0.039 0.000 0.957 930 S CB -0.195 63.009 63.200 0.007 0.000 0.773 930 S HN 0.060 nan 8.310 nan 0.000 0.507 931 M N 1.315 120.866 119.600 -0.081 0.000 2.296 931 M HA -0.003 4.477 4.480 -0.001 0.000 0.265 931 M C 1.952 178.174 176.300 -0.131 0.000 1.064 931 M CA 1.214 56.438 55.300 -0.126 0.000 1.109 931 M CB -1.505 30.965 32.600 -0.215 0.000 1.396 931 M HN 0.449 nan 8.290 nan 0.000 0.430 932 H N 0.573 119.610 119.070 -0.055 0.000 2.321 932 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 932 H C 1.580 176.915 175.328 0.010 0.000 1.087 932 H CA 1.461 57.477 56.048 -0.054 0.000 1.319 932 H CB -0.273 29.415 29.762 -0.123 0.000 1.379 932 H HN 0.347 nan 8.280 nan 0.000 0.501 933 D N 0.446 120.950 120.400 0.172 0.000 2.178 933 D HA -0.104 4.536 4.640 -0.001 0.000 0.202 933 D C 2.397 178.726 176.300 0.048 0.000 0.974 933 D CA 0.301 54.369 54.000 0.113 0.000 0.841 933 D CB -0.279 40.582 40.800 0.102 0.000 0.953 933 D HN 0.180 nan 8.370 nan 0.000 0.478 934 L N 0.664 121.898 121.223 0.018 0.000 2.027 934 L HA -0.116 4.224 4.340 -0.001 0.000 0.206 934 L C 2.194 179.040 176.870 -0.040 0.000 1.074 934 L CA 1.355 56.182 54.840 -0.022 0.000 0.745 934 L CB -0.522 41.512 42.059 -0.041 0.000 0.898 934 L HN -0.162 nan 8.230 nan 0.000 0.433 935 V N -0.725 119.162 119.914 -0.045 0.000 2.427 935 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 935 V C 2.593 178.645 176.094 -0.070 0.000 1.051 935 V CA 1.698 63.947 62.300 -0.086 0.000 1.048 935 V CB -0.640 31.125 31.823 -0.097 0.000 0.666 935 V HN 0.510 nan 8.190 nan 0.000 0.456 936 S N 0.091 115.788 115.700 -0.004 0.000 2.370 936 S HA -0.235 4.234 4.470 -0.001 0.000 0.226 936 S C 1.736 176.326 174.600 -0.016 0.000 1.033 936 S CA 1.743 59.948 58.200 0.008 0.000 1.011 936 S CB -0.401 62.834 63.200 0.058 0.000 0.852 936 S HN 0.632 nan 8.310 nan 0.000 0.457 937 D N 1.328 121.723 120.400 -0.009 0.000 2.144 937 D HA 0.005 4.645 4.640 -0.001 0.000 0.200 937 D C 1.924 178.217 176.300 -0.012 0.000 0.978 937 D CA 0.645 54.645 54.000 -0.001 0.000 0.833 937 D CB -0.363 40.434 40.800 -0.005 0.000 0.961 937 D HN 0.312 nan 8.370 nan 0.000 0.470 938 L N 0.240 121.429 121.223 -0.058 0.000 2.046 938 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 938 L C 2.551 179.363 176.870 -0.095 0.000 1.077 938 L CA 0.715 55.515 54.840 -0.067 0.000 0.747 938 L CB -0.354 41.629 42.059 -0.127 0.000 0.896 938 L HN 0.035 nan 8.230 nan 0.000 0.432 939 L N -0.415 120.667 121.223 -0.236 0.000 2.093 939 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 939 L C 2.615 179.126 176.870 -0.598 0.000 1.085 939 L CA 1.146 55.649 54.840 -0.561 0.000 0.755 939 L CB -0.435 41.255 42.059 -0.614 0.000 0.904 939 L HN 0.341 nan 8.230 nan 0.000 0.435 940 E N 0.279 120.362 120.200 -0.196 0.000 2.058 940 E HA -0.303 4.047 4.350 -0.001 0.000 0.194 940 E C 2.154 178.841 176.600 0.146 0.000 0.997 940 E CA 1.639 58.048 56.400 0.016 0.000 0.801 940 E CB -0.177 29.571 29.700 0.081 0.000 0.746 940 E HN 0.377 nan 8.360 nan 0.000 0.450 941 F N 0.714 120.678 119.950 0.023 0.000 2.134 941 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 941 F C 2.519 178.458 175.800 0.231 0.000 1.097 941 F CA 1.566 59.649 58.000 0.139 0.000 1.264 941 F CB -0.526 38.528 39.000 0.091 0.000 1.001 941 F HN 0.266 nan 8.300 nan 0.000 0.479 942 C N 0.370 119.839 119.300 0.281 0.000 2.432 942 C HA -0.220 4.240 4.460 -0.001 0.000 0.277 942 C C 2.847 178.051 174.990 0.358 0.000 1.249 942 C CA 1.142 60.343 59.018 0.304 0.000 1.725 942 C CB -1.701 26.150 27.740 0.185 0.000 2.028 942 C HN 0.487 nan 8.230 nan 0.000 0.477 943 F N 0.069 120.151 119.950 0.219 0.000 2.171 943 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 943 F C 2.233 178.143 175.800 0.183 0.000 1.090 943 F CA 1.320 59.418 58.000 0.164 0.000 1.293 943 F CB -1.899 37.178 39.000 0.128 0.000 1.013 943 F HN 0.405 nan 8.300 nan 0.000 0.486 944 Y N 1.708 122.141 120.300 0.222 0.000 2.114 944 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 944 Y C 2.787 178.708 175.900 0.036 0.000 1.143 944 Y CA 2.556 60.700 58.100 0.074 0.000 1.135 944 Y CB -0.934 37.495 38.460 -0.052 0.000 0.980 944 Y HN 0.128 nan 8.280 nan 0.000 0.499 945 T N -1.788 112.723 114.554 -0.072 0.000 2.881 945 T HA -0.235 4.114 4.350 -0.001 0.000 0.270 945 T C 1.789 176.602 174.700 0.189 0.000 1.068 945 T CA 1.294 63.366 62.100 -0.046 0.000 1.131 945 T CB -1.148 67.781 68.868 0.101 0.000 0.871 945 T HN 0.393 nan 8.240 nan 0.000 0.479 946 F N 2.056 122.027 119.950 0.035 0.000 2.113 946 F HA 0.183 4.710 4.527 -0.000 0.000 0.297 946 F C 2.738 178.432 175.800 -0.177 0.000 1.103 946 F CA 0.897 58.728 58.000 -0.283 0.000 1.248 946 F CB -0.210 38.560 39.000 -0.382 0.000 0.999 946 F HN -0.063 nan 8.300 nan 0.000 0.475 947 R N 0.013 120.497 120.500 -0.027 0.000 2.105 947 R HA -0.122 4.218 4.340 -0.001 0.000 0.239 947 R C 0.902 177.082 176.300 -0.201 0.000 1.135 947 R CA 1.459 57.486 56.100 -0.122 0.000 0.967 947 R CB -0.238 30.041 30.300 -0.034 0.000 0.861 947 R HN 0.253 nan 8.270 nan 0.000 0.442 948 E N -0.224 119.818 120.200 -0.262 0.000 2.423 948 E HA 0.019 4.369 4.350 -0.001 0.000 0.198 948 E C 0.944 177.456 176.600 -0.145 0.000 1.038 948 E CA -0.014 56.239 56.400 -0.245 0.000 1.011 948 E CB 0.904 30.345 29.700 -0.431 0.000 1.118 948 E HN 0.123 nan 8.360 nan 0.000 0.451 949 S N 0.335 115.975 115.700 -0.100 0.000 2.370 949 S HA -0.255 4.215 4.470 -0.001 0.000 0.226 949 S C 1.941 176.552 174.600 0.020 0.000 1.033 949 S CA 1.732 59.944 58.200 0.019 0.000 1.011 949 S CB -0.103 63.121 63.200 0.041 0.000 0.852 949 S HN 0.505 nan 8.310 nan 0.000 0.457 950 H N 0.980 120.002 119.070 -0.080 0.000 2.299 950 H HA 0.201 4.756 4.556 -0.001 0.000 0.302 950 H C 2.201 177.503 175.328 -0.043 0.000 1.078 950 H CA 1.909 57.923 56.048 -0.056 0.000 1.323 950 H CB -0.835 28.886 29.762 -0.067 0.000 1.381 950 H HN 0.422 nan 8.280 nan 0.000 0.498 951 A N 0.517 123.276 122.820 -0.102 0.000 1.933 951 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 951 A C 2.366 179.878 177.584 -0.119 0.000 1.175 951 A CA 1.637 53.596 52.037 -0.129 0.000 0.628 951 A CB -0.739 18.233 19.000 -0.047 0.000 0.814 951 A HN 0.496 nan 8.150 nan 0.000 0.444 952 L N -1.950 119.220 121.223 -0.089 0.000 2.509 952 L HA 0.052 4.392 4.340 -0.001 0.000 0.222 952 L C 0.377 177.220 176.870 -0.045 0.000 1.123 952 L CA 0.405 55.215 54.840 -0.050 0.000 0.856 952 L CB -0.182 41.853 42.059 -0.040 0.000 0.985 952 L HN 0.342 nan 8.230 nan 0.000 0.456 953 K N 0.017 120.373 120.400 -0.073 0.000 3.071 953 K HA -0.146 4.174 4.320 -0.001 0.000 0.265 953 K C -0.580 176.006 176.600 -0.024 0.000 1.060 953 K CA -0.002 56.249 56.287 -0.059 0.000 0.767 953 K CB -1.840 30.622 32.500 -0.065 0.000 1.241 953 K HN 0.075 nan 8.250 nan 0.000 0.486 954 V N 1.515 121.427 119.914 -0.003 0.000 2.407 954 V HA 0.143 4.263 4.120 -0.001 0.000 0.278 954 V C 0.619 176.689 176.094 -0.039 0.000 1.037 954 V CA -0.371 61.906 62.300 -0.038 0.000 0.900 954 V CB 1.456 33.264 31.823 -0.025 0.000 0.983 954 V HN 0.164 nan 8.190 nan 0.000 0.459 955 E N 3.901 124.029 120.200 -0.120 0.000 2.242 955 E HA 0.598 4.948 4.350 -0.001 0.000 0.275 955 E C -1.485 174.983 176.600 -0.219 0.000 1.002 955 E CA -0.398 55.978 56.400 -0.041 0.000 0.841 955 E CB 1.803 31.498 29.700 -0.009 0.000 1.109 955 E HN 0.495 nan 8.360 nan 0.000 0.394 956 F N 1.998 121.998 119.950 0.084 0.000 2.540 956 F HA 0.344 4.871 4.527 -0.001 0.000 0.317 956 F C -1.911 173.941 175.800 0.087 0.000 1.104 956 F CA -2.146 55.926 58.000 0.121 0.000 0.913 956 F CB 1.396 40.530 39.000 0.223 0.000 1.170 956 F HN 0.286 nan 8.300 nan 0.000 0.450 957 P HA 0.235 nan 4.420 nan 0.000 0.276 957 P C 0.170 177.553 177.300 0.138 0.000 1.252 957 P CA -0.242 62.941 63.100 0.139 0.000 0.802 957 P CB 1.132 32.890 31.700 0.095 0.000 1.035 958 A N 1.639 124.513 122.820 0.090 0.000 1.917 958 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 958 A C 2.168 179.774 177.584 0.037 0.000 1.182 958 A CA 2.606 54.683 52.037 0.065 0.000 0.633 958 A CB -1.300 17.727 19.000 0.045 0.000 0.819 958 A HN 0.607 nan 8.150 nan 0.000 0.448 959 M N -1.057 118.558 119.600 0.025 0.000 2.080 959 M HA -0.104 4.376 4.480 -0.001 0.000 0.260 959 M C 1.667 177.915 176.300 -0.087 0.000 1.068 959 M CA 1.803 57.091 55.300 -0.020 0.000 1.109 959 M CB -0.517 32.080 32.600 -0.005 0.000 1.342 959 M HN 0.233 nan 8.290 nan 0.000 0.405 960 L N -0.835 120.361 121.223 -0.044 0.000 2.156 960 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 960 L C 2.319 179.108 176.870 -0.135 0.000 1.095 960 L CA 0.949 55.712 54.840 -0.128 0.000 0.770 960 L CB -0.801 41.317 42.059 0.098 0.000 0.914 960 L HN 0.185 nan 8.230 nan 0.000 0.439 961 V N -0.572 119.362 119.914 0.034 0.000 2.332 961 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 961 V C 2.359 178.406 176.094 -0.079 0.000 1.055 961 V CA 1.746 64.088 62.300 0.069 0.000 1.038 961 V CB -0.574 31.357 31.823 0.181 0.000 0.651 961 V HN 0.487 nan 8.190 nan 0.000 0.450 962 E N 0.042 120.191 120.200 -0.084 0.000 2.038 962 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 962 E C 2.186 178.669 176.600 -0.195 0.000 1.000 962 E CA 1.711 58.045 56.400 -0.109 0.000 0.803 962 E CB -0.244 29.410 29.700 -0.077 0.000 0.750 962 E HN 0.546 nan 8.360 nan 0.000 0.448 963 I N 0.789 121.185 120.570 -0.290 0.000 2.179 963 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 963 I C 2.348 178.221 176.117 -0.407 0.000 1.088 963 I CA 1.097 62.155 61.300 -0.402 0.000 1.357 963 I CB -0.160 37.406 38.000 -0.725 0.000 1.051 963 I HN 0.097 nan 8.210 nan 0.000 0.409 964 I N -0.164 120.102 120.570 -0.507 0.000 2.439 964 I HA -0.210 3.959 4.170 -0.001 0.000 0.251 964 I C 2.494 178.262 176.117 -0.582 0.000 1.139 964 I CA 0.944 61.901 61.300 -0.571 0.000 1.438 964 I CB -0.246 37.131 38.000 -1.039 0.000 1.085 964 I HN 0.105 nan 8.210 nan 0.000 0.427 965 S N 0.230 115.651 115.700 -0.465 0.000 2.399 965 S HA -0.230 4.240 4.470 -0.001 0.000 0.231 965 S C 1.609 176.086 174.600 -0.205 0.000 1.022 965 S CA 1.770 59.825 58.200 -0.243 0.000 0.983 965 S CB -0.310 62.837 63.200 -0.088 0.000 0.803 965 S HN 0.549 nan 8.310 nan 0.000 0.480 966 D N 0.787 121.063 120.400 -0.207 0.000 2.120 966 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 966 D C 2.070 178.243 176.300 -0.211 0.000 0.972 966 D CA 0.974 54.873 54.000 -0.168 0.000 0.837 966 D CB -0.164 40.550 40.800 -0.142 0.000 0.989 966 D HN 0.352 nan 8.370 nan 0.000 0.469 967 Q N -0.243 119.412 119.800 -0.243 0.000 2.137 967 Q HA -0.057 4.282 4.340 -0.001 0.000 0.198 967 Q C 2.341 178.134 176.000 -0.345 0.000 0.960 967 Q CA 0.425 56.086 55.803 -0.237 0.000 0.847 967 Q CB -0.066 28.658 28.738 -0.023 0.000 0.915 967 Q HN 0.441 nan 8.270 nan 0.000 0.448 968 L N 1.299 122.166 121.223 -0.594 0.000 1.989 968 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 968 L C -0.790 175.744 176.870 -0.559 0.000 1.071 968 L CA 1.468 55.647 54.840 -1.102 0.000 0.749 968 L CB -0.964 40.497 42.059 -0.998 0.000 0.890 968 L HN 0.214 nan 8.230 nan 0.000 0.431 969 P HA -0.169 nan 4.420 nan 0.000 0.218 969 P C 1.072 178.301 177.300 -0.118 0.000 1.149 969 P CA 1.553 64.546 63.100 -0.177 0.000 0.817 969 P CB -0.051 31.574 31.700 -0.124 0.000 0.785 970 K N -0.273 120.052 120.400 -0.125 0.000 2.025 970 K HA -0.039 4.281 4.320 -0.001 0.000 0.207 970 K C 2.185 178.790 176.600 0.008 0.000 1.049 970 K CA 1.138 57.398 56.287 -0.045 0.000 0.933 970 K CB -0.734 31.719 32.500 -0.078 0.000 0.714 970 K HN -0.032 nan 8.250 nan 0.000 0.438 971 V N 1.988 121.893 119.914 -0.015 0.000 2.307 971 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 971 V C 1.929 178.083 176.094 0.100 0.000 1.045 971 V CA 1.750 64.115 62.300 0.109 0.000 1.024 971 V CB -0.398 31.588 31.823 0.271 0.000 0.651 971 V HN 0.321 nan 8.190 nan 0.000 0.449 972 E N 0.620 120.838 120.200 0.029 0.000 2.268 972 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 972 E C 2.132 178.754 176.600 0.035 0.000 0.995 972 E CA 1.339 57.766 56.400 0.046 0.000 0.836 972 E CB -0.134 29.563 29.700 -0.006 0.000 0.763 972 E HN 0.732 nan 8.360 nan 0.000 0.491 973 S N -0.753 114.959 115.700 0.020 0.000 2.593 973 S HA 0.168 4.637 4.470 -0.001 0.000 0.217 973 S C 1.449 176.072 174.600 0.039 0.000 0.966 973 S CA 0.304 58.518 58.200 0.023 0.000 0.914 973 S CB 0.491 63.696 63.200 0.009 0.000 0.776 973 S HN 0.299 nan 8.310 nan 0.000 0.523 974 G N 2.069 110.904 108.800 0.058 0.000 2.149 974 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.235 974 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.235 974 G C 0.443 175.385 174.900 0.070 0.000 1.018 974 G CA 0.260 45.399 45.100 0.065 0.000 0.728 974 G HN 0.579 nan 8.290 nan 0.000 0.508 975 N N 0.141 118.898 118.700 0.095 0.000 2.398 975 N HA 0.302 5.042 4.740 -0.001 0.000 0.188 975 N C 1.091 176.706 175.510 0.175 0.000 1.122 975 N CA 0.657 53.775 53.050 0.114 0.000 0.866 975 N CB 0.006 38.568 38.487 0.125 0.000 0.970 975 N HN 0.706 nan 8.380 nan 0.000 0.462 976 A N 1.364 124.315 122.820 0.218 0.000 2.252 976 A HA 0.253 4.573 4.320 -0.001 0.000 0.309 976 A C -0.169 177.464 177.584 0.081 0.000 1.285 976 A CA -0.474 51.725 52.037 0.270 0.000 0.900 976 A CB 0.450 19.684 19.000 0.390 0.000 1.157 976 A HN 0.234 nan 8.150 nan 0.000 0.536 977 K N 4.683 125.066 120.400 -0.028 0.000 2.281 977 K HA 0.468 4.788 4.320 -0.001 0.000 0.272 977 K C -2.821 173.716 176.600 -0.104 0.000 1.048 977 K CA -2.019 54.234 56.287 -0.057 0.000 0.898 977 K CB 1.076 33.530 32.500 -0.077 0.000 1.128 977 K HN 0.362 nan 8.250 nan 0.000 0.460 978 P HA 0.123 nan 4.420 nan 0.000 0.280 978 P C -0.935 176.165 177.300 -0.333 0.000 1.244 978 P CA -0.222 62.597 63.100 -0.469 0.000 0.784 978 P CB 0.708 31.822 31.700 -0.976 0.000 0.913 979 L N 3.890 124.977 121.223 -0.227 0.000 2.282 979 L HA 0.437 4.776 4.340 -0.001 0.000 0.288 979 L C -0.131 176.649 176.870 -0.149 0.000 1.033 979 L CA -0.705 54.080 54.840 -0.092 0.000 0.807 979 L CB 0.296 42.339 42.059 -0.026 0.000 1.209 979 L HN 0.354 nan 8.230 nan 0.000 0.423 980 Y N 1.102 121.389 120.300 -0.022 0.000 2.487 980 Y HA 0.328 4.878 4.550 0.000 0.000 0.337 980 Y C 0.481 176.317 175.900 -0.105 0.000 1.076 980 Y CA -0.391 57.739 58.100 0.050 0.000 1.115 980 Y CB 1.644 40.157 38.460 0.089 0.000 1.235 980 Y HN 0.348 nan 8.280 nan 0.000 0.468 981 F N -0.744 119.303 119.950 0.162 0.000 2.387 981 F HA 0.038 4.564 4.527 -0.001 0.000 0.294 981 F C 0.783 176.454 175.800 -0.215 0.000 1.093 981 F CA 0.725 58.679 58.000 -0.078 0.000 1.420 981 F CB 0.267 39.119 39.000 -0.248 0.000 1.086 981 F HN 0.371 nan 8.300 nan 0.000 0.531 982 H N -0.614 118.648 119.070 0.320 0.000 2.572 982 H HA 0.657 5.212 4.556 -0.001 0.000 0.359 982 H C 0.397 175.784 175.328 0.098 0.000 1.134 982 H CA -0.778 55.386 56.048 0.195 0.000 1.187 982 H CB 0.903 30.759 29.762 0.157 0.000 1.597 982 H HN -0.009 nan 8.280 nan 0.000 0.524 983 R N 0.000 120.594 120.500 0.157 0.000 2.786 983 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 983 R CA 0.000 56.117 56.100 0.028 0.000 0.921 983 R CB 0.000 30.314 30.300 0.024 0.000 0.687 983 R HN 0.000 nan 8.270 nan 0.000 0.535