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 1us8_1_B DATA FIRST_RESID 739 DATA SEQUENCE LAREAALSKI GELASEIFAE FTEGKYSEVV VRAXXXXVRL FVVWEGKERP DATA SEQUENCE LTFLRGGERI ALGLAFRLAM SLYLAGEISL LILDEPTPYL DEERRRKLIT DATA SEQUENCE IMERYLKKIP QVILVSHDEE LKDAADHVIR ISLENGSSKV EVVS 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 739 L HA 0.000 nan 4.340 nan 0.000 0.249 739 L C 0.000 176.882 176.870 0.021 0.000 1.165 739 L CA 0.000 54.849 54.840 0.015 0.000 0.813 739 L CB 0.000 42.066 42.059 0.012 0.000 0.961 740 A N 4.061 126.895 122.820 0.023 0.000 1.930 740 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 740 A C 2.018 179.623 177.584 0.036 0.000 1.175 740 A CA 1.715 53.771 52.037 0.032 0.000 0.627 740 A CB -0.343 18.677 19.000 0.032 0.000 0.815 740 A HN 0.856 nan 8.150 nan 0.000 0.443 741 R N -0.170 120.347 120.500 0.027 0.000 2.081 741 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 741 R C 2.185 178.494 176.300 0.016 0.000 1.131 741 R CA 1.831 57.945 56.100 0.022 0.000 0.960 741 R CB -0.299 30.011 30.300 0.018 0.000 0.856 741 R HN 0.708 nan 8.270 nan 0.000 0.436 742 E N -0.280 119.930 120.200 0.016 0.000 2.110 742 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 742 E C 1.717 178.327 176.600 0.016 0.000 0.988 742 E CA 1.168 57.576 56.400 0.013 0.000 0.804 742 E CB -0.084 29.622 29.700 0.011 0.000 0.745 742 E HN 0.487 nan 8.360 nan 0.000 0.458 743 A N 1.027 123.863 122.820 0.027 0.000 1.930 743 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 743 A C 2.342 179.956 177.584 0.049 0.000 1.175 743 A CA 1.636 53.697 52.037 0.040 0.000 0.627 743 A CB -0.623 18.407 19.000 0.049 0.000 0.815 743 A HN 0.412 nan 8.150 nan 0.000 0.443 744 A N -0.526 122.319 122.820 0.042 0.000 1.872 744 A HA 0.065 4.384 4.320 -0.001 0.000 0.214 744 A C 1.960 179.455 177.584 -0.148 0.000 1.187 744 A CA 1.554 53.588 52.037 -0.005 0.000 0.614 744 A CB -0.576 18.432 19.000 0.014 0.000 0.826 744 A HN 0.378 nan 8.150 nan 0.000 0.442 745 L N -0.073 121.102 121.223 -0.080 0.000 2.131 745 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 745 L C 2.792 179.640 176.870 -0.036 0.000 1.092 745 L CA 2.027 56.830 54.840 -0.061 0.000 0.759 745 L CB -0.781 41.275 42.059 -0.005 0.000 0.903 745 L HN 0.448 nan 8.230 nan 0.000 0.435 746 S N -0.734 114.957 115.700 -0.015 0.000 2.368 746 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 746 S C 2.169 176.773 174.600 0.007 0.000 1.029 746 S CA 1.414 59.618 58.200 0.007 0.000 0.988 746 S CB -0.060 63.150 63.200 0.018 0.000 0.838 746 S HN 0.297 nan 8.310 nan 0.000 0.462 747 K N 1.446 121.851 120.400 0.008 0.000 2.025 747 K HA 0.123 4.443 4.320 -0.001 0.000 0.207 747 K C 1.858 178.450 176.600 -0.012 0.000 1.049 747 K CA 1.641 57.956 56.287 0.048 0.000 0.933 747 K CB -0.747 31.863 32.500 0.184 0.000 0.714 747 K HN 0.517 nan 8.250 nan 0.000 0.438 748 I N 0.076 120.546 120.570 -0.167 0.000 2.286 748 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 748 I C 2.234 178.290 176.117 -0.100 0.000 1.115 748 I CA 1.397 62.551 61.300 -0.245 0.000 1.392 748 I CB -0.604 37.137 38.000 -0.432 0.000 1.065 748 I HN 0.390 nan 8.210 nan 0.000 0.418 749 G N 0.131 108.922 108.800 -0.016 0.000 2.408 749 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 749 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 749 G C 1.553 176.479 174.900 0.044 0.000 1.150 749 G CA 0.611 45.742 45.100 0.052 0.000 0.776 749 G HN 0.442 nan 8.290 nan 0.000 0.542 750 E N 0.097 120.316 120.200 0.031 0.000 2.051 750 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 750 E C 2.533 179.152 176.600 0.032 0.000 0.991 750 E CA 0.624 57.047 56.400 0.038 0.000 0.799 750 E CB -0.196 29.527 29.700 0.038 0.000 0.748 750 E HN 0.445 nan 8.360 nan 0.000 0.449 751 L N 0.484 121.717 121.223 0.016 0.000 2.017 751 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 751 L C 2.746 179.607 176.870 -0.016 0.000 1.073 751 L CA 1.192 56.035 54.840 0.004 0.000 0.745 751 L CB -0.506 41.553 42.059 -0.000 0.000 0.894 751 L HN 0.207 nan 8.230 nan 0.000 0.432 752 A N -0.758 122.049 122.820 -0.023 0.000 1.933 752 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 752 A C 2.507 180.127 177.584 0.061 0.000 1.175 752 A CA 2.039 54.077 52.037 0.002 0.000 0.628 752 A CB -0.571 18.474 19.000 0.076 0.000 0.814 752 A HN 0.377 nan 8.150 nan 0.000 0.444 753 S N -0.225 115.525 115.700 0.083 0.000 2.356 753 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 753 S C 1.871 176.533 174.600 0.103 0.000 1.032 753 S CA 1.657 59.936 58.200 0.131 0.000 1.005 753 S CB -0.339 62.926 63.200 0.109 0.000 0.867 753 S HN 0.729 nan 8.310 nan 0.000 0.449 754 E N 0.722 120.951 120.200 0.049 0.000 2.058 754 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 754 E C 2.035 178.615 176.600 -0.033 0.000 0.997 754 E CA 1.229 57.644 56.400 0.024 0.000 0.801 754 E CB -0.301 29.413 29.700 0.024 0.000 0.746 754 E HN 0.477 nan 8.360 nan 0.000 0.450 755 I N 0.262 120.765 120.570 -0.111 0.000 2.252 755 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 755 I C 2.281 178.091 176.117 -0.512 0.000 1.102 755 I CA 0.732 61.795 61.300 -0.396 0.000 1.385 755 I CB -0.189 37.507 38.000 -0.508 0.000 1.064 755 I HN 0.069 nan 8.210 nan 0.000 0.414 756 F N 1.986 121.737 119.950 -0.332 0.000 2.146 756 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 756 F C 2.484 178.294 175.800 0.018 0.000 1.096 756 F CA 1.109 59.024 58.000 -0.142 0.000 1.275 756 F CB -0.516 38.469 39.000 -0.026 0.000 1.008 756 F HN -0.009 nan 8.300 nan 0.000 0.480 757 A N -0.239 122.586 122.820 0.009 0.000 1.940 757 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 757 A C 2.284 179.855 177.584 -0.022 0.000 1.176 757 A CA 1.804 53.829 52.037 -0.021 0.000 0.631 757 A CB -0.823 18.205 19.000 0.047 0.000 0.814 757 A HN 0.420 nan 8.150 nan 0.000 0.446 758 E N -0.483 119.710 120.200 -0.012 0.000 2.072 758 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 758 E C 1.563 178.296 176.600 0.221 0.000 0.985 758 E CA 0.924 57.374 56.400 0.082 0.000 0.801 758 E CB -0.322 29.434 29.700 0.094 0.000 0.750 758 E HN 0.526 nan 8.360 nan 0.000 0.452 759 F N 0.854 120.786 119.950 -0.029 0.000 2.451 759 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 759 F C 2.095 177.840 175.800 -0.092 0.000 1.101 759 F CA 1.494 59.468 58.000 -0.044 0.000 1.436 759 F CB -0.836 38.158 39.000 -0.010 0.000 1.074 759 F HN 0.065 nan 8.300 nan 0.000 0.553 760 T N -3.763 110.796 114.554 0.008 0.000 3.228 760 T HA 0.293 4.642 4.350 -0.001 0.000 0.278 760 T C 0.227 174.924 174.700 -0.005 0.000 1.014 760 T CA -0.197 61.877 62.100 -0.043 0.000 0.904 760 T CB -0.149 68.622 68.868 -0.161 0.000 1.110 760 T HN 0.032 nan 8.240 nan 0.000 0.541 761 E N 0.841 121.057 120.200 0.027 0.000 2.440 761 E HA -0.151 4.199 4.350 -0.001 0.000 0.246 761 E C 1.216 177.818 176.600 0.004 0.000 1.165 761 E CA 1.047 57.462 56.400 0.025 0.000 0.726 761 E CB -2.093 27.621 29.700 0.024 0.000 1.271 761 E HN 1.047 nan 8.360 nan 0.000 0.397 762 G N -0.588 108.209 108.800 -0.005 0.000 2.162 762 G HA2 -0.485 3.475 3.960 -0.001 0.000 0.260 762 G HA3 -0.485 3.475 3.960 -0.001 0.000 0.260 762 G C 0.891 175.770 174.900 -0.035 0.000 0.976 762 G CA 0.877 45.971 45.100 -0.009 0.000 0.655 762 G HN 0.475 nan 8.290 nan 0.000 0.533 763 K N -0.903 119.461 120.400 -0.060 0.000 2.097 763 K HA 0.006 4.326 4.320 -0.001 0.000 0.206 763 K C 0.200 176.646 176.600 -0.257 0.000 1.049 763 K CA 0.929 57.126 56.287 -0.150 0.000 0.933 763 K CB -0.068 32.312 32.500 -0.199 0.000 0.717 763 K HN 0.450 nan 8.250 nan 0.000 0.442 764 Y N -0.022 120.314 120.300 0.060 0.000 2.341 764 Y HA 0.110 4.659 4.550 -0.001 0.000 0.338 764 Y C 1.114 177.076 175.900 0.103 0.000 0.965 764 Y CA -0.680 57.512 58.100 0.154 0.000 1.108 764 Y CB 2.101 40.681 38.460 0.200 0.000 1.180 764 Y HN 0.021 nan 8.280 nan 0.000 0.458 765 S N 0.632 116.475 115.700 0.238 0.000 2.446 765 S HA 0.064 4.534 4.470 -0.001 0.000 0.225 765 S C 0.164 174.875 174.600 0.184 0.000 1.016 765 S CA 0.659 58.951 58.200 0.152 0.000 0.943 765 S CB -0.101 63.150 63.200 0.084 0.000 0.786 765 S HN 0.807 nan 8.310 nan 0.000 0.508 766 E N -0.869 119.487 120.200 0.259 0.000 2.429 766 E HA 0.569 4.919 4.350 -0.001 0.000 0.280 766 E C -2.028 174.725 176.600 0.255 0.000 1.068 766 E CA -1.189 55.347 56.400 0.226 0.000 0.837 766 E CB 1.387 31.174 29.700 0.146 0.000 1.357 766 E HN -0.051 nan 8.360 nan 0.000 0.455 767 V N 1.390 121.411 119.914 0.179 0.000 2.448 767 V HA 0.404 4.524 4.120 -0.001 0.000 0.295 767 V C -0.612 175.551 176.094 0.115 0.000 1.025 767 V CA -0.745 61.623 62.300 0.115 0.000 0.859 767 V CB 1.584 33.438 31.823 0.052 0.000 0.988 767 V HN 0.546 nan 8.190 nan 0.000 0.431 768 V N 5.656 125.649 119.914 0.131 0.000 2.398 768 V HA 0.412 4.531 4.120 -0.001 0.000 0.286 768 V C -0.125 176.058 176.094 0.149 0.000 1.026 768 V CA -0.614 61.760 62.300 0.122 0.000 0.868 768 V CB 1.884 33.766 31.823 0.099 0.000 0.982 768 V HN 0.603 nan 8.190 nan 0.000 0.443 769 V N 5.947 125.927 119.914 0.109 0.000 2.304 769 V HA 0.445 4.565 4.120 -0.001 0.000 0.269 769 V C 0.243 176.385 176.094 0.081 0.000 1.036 769 V CA -0.674 61.690 62.300 0.107 0.000 0.840 769 V CB 0.930 32.825 31.823 0.120 0.000 1.036 769 V HN 0.754 nan 8.190 nan 0.000 0.466 770 R N 3.204 123.774 120.500 0.117 0.000 2.349 770 R HA 0.716 5.055 4.340 -0.001 0.000 0.299 770 R C 0.554 176.891 176.300 0.063 0.000 1.027 770 R CA 0.138 56.279 56.100 0.068 0.000 0.958 770 R CB 1.258 31.605 30.300 0.079 0.000 1.047 770 R HN 0.845 nan 8.270 nan 0.000 0.468 777 R N 4.226 124.741 120.500 0.025 0.000 2.711 777 R HA 0.840 5.180 4.340 -0.001 0.000 0.284 777 R C -1.215 175.101 176.300 0.027 0.000 0.968 777 R CA -0.808 55.286 56.100 -0.010 0.000 0.924 777 R CB 2.537 32.894 30.300 0.095 0.000 1.162 777 R HN 0.536 nan 8.270 nan 0.000 0.465 778 L N 2.672 123.773 121.223 -0.204 0.000 2.325 778 L HA 0.595 4.935 4.340 -0.001 0.000 0.278 778 L C -0.934 175.766 176.870 -0.283 0.000 1.023 778 L CA -0.595 54.149 54.840 -0.159 0.000 0.811 778 L CB 0.817 42.665 42.059 -0.353 0.000 1.249 778 L HN 0.426 nan 8.230 nan 0.000 0.431 779 F N 0.936 120.834 119.950 -0.087 0.000 2.599 779 F HA 0.611 5.137 4.527 -0.001 0.000 0.311 779 F C -0.088 175.705 175.800 -0.013 0.000 1.076 779 F CA -0.966 57.015 58.000 -0.031 0.000 0.937 779 F CB 2.119 41.128 39.000 0.014 0.000 1.282 779 F HN 0.107 nan 8.300 nan 0.000 0.460 780 V N -0.219 119.817 119.914 0.204 0.000 2.715 780 V HA 0.854 4.974 4.120 -0.001 0.000 0.310 780 V C -0.974 175.335 176.094 0.359 0.000 1.054 780 V CA -0.962 61.471 62.300 0.221 0.000 0.928 780 V CB 1.532 33.412 31.823 0.095 0.000 1.007 780 V HN 0.500 nan 8.190 nan 0.000 0.437 781 V N 3.744 123.896 119.914 0.397 0.000 2.370 781 V HA 0.461 4.580 4.120 -0.001 0.000 0.279 781 V C -0.789 175.592 176.094 0.477 0.000 1.029 781 V CA -0.126 62.389 62.300 0.358 0.000 0.870 781 V CB 1.160 33.117 31.823 0.224 0.000 0.984 781 V HN 1.033 nan 8.190 nan 0.000 0.451 782 W N 4.760 126.169 121.300 0.182 0.000 2.781 782 W HA 0.564 5.223 4.660 -0.001 0.000 0.333 782 W C 0.287 176.799 176.519 -0.012 0.000 1.047 782 W CA -0.552 56.816 57.345 0.039 0.000 1.236 782 W CB 1.273 30.749 29.460 0.026 0.000 1.394 782 W HN 0.656 nan 8.180 nan 0.000 0.466 783 E N 3.776 123.604 120.200 -0.620 0.000 2.360 783 E HA -0.210 4.140 4.350 -0.001 0.000 0.238 783 E C 1.087 177.535 176.600 -0.252 0.000 1.186 783 E CA 1.967 58.006 56.400 -0.603 0.000 0.719 783 E CB -1.370 27.720 29.700 -1.016 0.000 1.236 783 E HN 1.325 nan 8.360 nan 0.000 0.386 784 G N -0.255 108.472 108.800 -0.122 0.000 2.162 784 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.260 784 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.260 784 G C 0.243 175.147 174.900 0.007 0.000 0.976 784 G CA 0.996 46.069 45.100 -0.046 0.000 0.655 784 G HN 0.399 nan 8.290 nan 0.000 0.533 785 K N 0.683 121.115 120.400 0.053 0.000 2.378 785 K HA 0.480 4.800 4.320 -0.001 0.000 0.252 785 K C -0.188 176.512 176.600 0.166 0.000 0.931 785 K CA -0.750 55.593 56.287 0.094 0.000 0.794 785 K CB 1.150 33.704 32.500 0.090 0.000 1.181 785 K HN 0.238 nan 8.250 nan 0.000 0.425 786 E N 3.931 124.215 120.200 0.141 0.000 2.290 786 E HA 0.108 4.457 4.350 -0.001 0.000 0.277 786 E C -0.448 176.311 176.600 0.266 0.000 1.035 786 E CA -0.219 56.298 56.400 0.195 0.000 0.873 786 E CB 0.793 30.549 29.700 0.092 0.000 1.029 786 E HN 0.252 nan 8.360 nan 0.000 0.419 787 R N 3.335 124.038 120.500 0.339 0.000 2.803 787 R HA 0.486 4.825 4.340 -0.001 0.000 0.276 787 R C -2.580 173.943 176.300 0.372 0.000 0.978 787 R CA -2.527 53.783 56.100 0.351 0.000 0.939 787 R CB 0.570 31.030 30.300 0.266 0.000 1.179 787 R HN 0.317 nan 8.270 nan 0.000 0.472 788 P HA 0.213 nan 4.420 nan 0.000 0.274 788 P C 0.817 178.099 177.300 -0.030 0.000 1.237 788 P CA -0.402 62.700 63.100 0.003 0.000 0.793 788 P CB 0.618 32.326 31.700 0.013 0.000 0.977 789 L N 0.368 121.455 121.223 -0.227 0.000 2.275 789 L HA -0.134 4.206 4.340 -0.001 0.000 0.215 789 L C 2.104 178.879 176.870 -0.158 0.000 1.119 789 L CA 1.710 56.434 54.840 -0.193 0.000 0.790 789 L CB -1.451 40.448 42.059 -0.267 0.000 0.919 789 L HN 0.500 nan 8.230 nan 0.000 0.443 790 T N -2.969 111.450 114.554 -0.225 0.000 2.946 790 T HA -0.190 4.160 4.350 -0.001 0.000 0.271 790 T C 1.360 175.858 174.700 -0.337 0.000 1.104 790 T CA 1.091 63.006 62.100 -0.309 0.000 1.114 790 T CB -0.487 68.123 68.868 -0.429 0.000 0.867 790 T HN 0.162 nan 8.240 nan 0.000 0.513 791 F N 1.047 120.953 119.950 -0.073 0.000 2.743 791 F HA 0.447 4.973 4.527 -0.001 0.000 0.297 791 F C 1.071 176.835 175.800 -0.060 0.000 1.131 791 F CA -0.800 57.162 58.000 -0.064 0.000 1.426 791 F CB -0.277 38.691 39.000 -0.053 0.000 1.116 791 F HN 0.121 nan 8.300 nan 0.000 0.583 792 L N 1.384 122.651 121.223 0.073 0.000 2.397 792 L HA 0.224 4.564 4.340 -0.001 0.000 0.271 792 L C 0.657 177.547 176.870 0.034 0.000 1.148 792 L CA -0.710 54.157 54.840 0.044 0.000 0.825 792 L CB 0.576 42.618 42.059 -0.028 0.000 1.117 792 L HN 0.055 nan 8.230 nan 0.000 0.456 793 R N 1.514 122.050 120.500 0.062 0.000 2.583 793 R HA 0.368 4.708 4.340 -0.001 0.000 0.268 793 R C 1.076 177.403 176.300 0.046 0.000 1.101 793 R CA 0.105 56.233 56.100 0.047 0.000 1.180 793 R CB -0.181 30.153 30.300 0.057 0.000 1.128 793 R HN 0.581 nan 8.270 nan 0.000 0.568 794 G N 0.217 109.043 108.800 0.044 0.000 2.631 794 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.219 794 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.219 794 G C 1.364 176.303 174.900 0.066 0.000 1.214 794 G CA 0.953 46.087 45.100 0.056 0.000 0.785 794 G HN 0.749 nan 8.290 nan 0.000 0.596 795 G N 0.333 109.174 108.800 0.068 0.000 2.432 795 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.219 795 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.219 795 G C 1.654 176.612 174.900 0.097 0.000 1.135 795 G CA 1.152 46.292 45.100 0.066 0.000 0.767 795 G HN 0.577 nan 8.290 nan 0.000 0.550 796 E N 0.030 120.302 120.200 0.120 0.000 2.208 796 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 796 E C 2.690 179.397 176.600 0.178 0.000 0.988 796 E CA 0.233 56.749 56.400 0.194 0.000 0.828 796 E CB -0.035 29.782 29.700 0.195 0.000 0.763 796 E HN 0.370 nan 8.360 nan 0.000 0.478 797 R N 0.541 121.087 120.500 0.076 0.000 2.075 797 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 797 R C 2.379 178.700 176.300 0.035 0.000 1.126 797 R CA 0.948 57.055 56.100 0.011 0.000 0.963 797 R CB -0.204 30.087 30.300 -0.015 0.000 0.858 797 R HN 0.161 nan 8.270 nan 0.000 0.435 798 I N 0.628 121.237 120.570 0.064 0.000 2.226 798 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 798 I C 2.541 178.725 176.117 0.111 0.000 1.100 798 I CA 1.268 62.607 61.300 0.064 0.000 1.374 798 I CB -0.383 37.644 38.000 0.045 0.000 1.057 798 I HN 0.225 nan 8.210 nan 0.000 0.413 799 A N 0.496 123.429 122.820 0.189 0.000 1.933 799 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 799 A C 2.221 180.095 177.584 0.484 0.000 1.175 799 A CA 1.466 53.729 52.037 0.378 0.000 0.628 799 A CB -0.680 18.587 19.000 0.444 0.000 0.814 799 A HN 0.386 nan 8.150 nan 0.000 0.444 800 L N -0.063 121.300 121.223 0.233 0.000 2.044 800 L HA 0.066 4.406 4.340 -0.001 0.000 0.205 800 L C 2.410 179.232 176.870 -0.080 0.000 1.075 800 L CA 2.257 56.942 54.840 -0.258 0.000 0.747 800 L CB -1.107 40.589 42.059 -0.606 0.000 0.903 800 L HN 0.284 nan 8.230 nan 0.000 0.435 801 G N -0.351 108.439 108.800 -0.017 0.000 2.440 801 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 801 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 801 G C 1.577 176.545 174.900 0.112 0.000 1.154 801 G CA 1.173 46.288 45.100 0.024 0.000 0.767 801 G HN 0.430 nan 8.290 nan 0.000 0.552 802 L N 0.472 121.781 121.223 0.143 0.000 2.109 802 L HA 0.041 4.381 4.340 -0.001 0.000 0.207 802 L C 3.401 180.393 176.870 0.204 0.000 1.086 802 L CA 0.812 55.760 54.840 0.179 0.000 0.760 802 L CB -0.438 41.735 42.059 0.190 0.000 0.910 802 L HN 0.299 nan 8.230 nan 0.000 0.437 803 A N -0.006 122.950 122.820 0.228 0.000 1.908 803 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 803 A C 2.166 179.764 177.584 0.022 0.000 1.181 803 A CA 1.584 53.637 52.037 0.026 0.000 0.627 803 A CB -0.800 18.218 19.000 0.031 0.000 0.818 803 A HN 0.374 nan 8.150 nan 0.000 0.445 804 F N 0.259 120.166 119.950 -0.071 0.000 2.186 804 F HA -0.098 4.429 4.527 0.000 0.000 0.299 804 F C 2.452 178.232 175.800 -0.033 0.000 1.090 804 F CA 1.436 59.392 58.000 -0.074 0.000 1.307 804 F CB -0.040 38.899 39.000 -0.102 0.000 1.019 804 F HN 0.042 nan 8.300 nan 0.000 0.489 805 R N 0.379 120.932 120.500 0.087 0.000 2.075 805 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 805 R C 2.332 178.617 176.300 -0.025 0.000 1.126 805 R CA 1.350 57.467 56.100 0.028 0.000 0.963 805 R CB -1.188 29.164 30.300 0.086 0.000 0.858 805 R HN 0.370 nan 8.270 nan 0.000 0.435 806 L N 0.195 121.420 121.223 0.003 0.000 2.131 806 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 806 L C 2.600 179.454 176.870 -0.028 0.000 1.092 806 L CA 1.227 56.079 54.840 0.020 0.000 0.759 806 L CB -0.592 41.485 42.059 0.030 0.000 0.903 806 L HN 0.144 nan 8.230 nan 0.000 0.435 807 A N -0.078 122.671 122.820 -0.119 0.000 1.902 807 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 807 A C 2.320 179.815 177.584 -0.148 0.000 1.181 807 A CA 1.603 53.548 52.037 -0.153 0.000 0.623 807 A CB -0.431 18.409 19.000 -0.267 0.000 0.818 807 A HN 0.319 nan 8.150 nan 0.000 0.443 808 M N -0.757 118.687 119.600 -0.260 0.000 2.159 808 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 808 M C 2.536 178.841 176.300 0.008 0.000 1.063 808 M CA 1.691 56.895 55.300 -0.159 0.000 1.110 808 M CB -0.408 32.067 32.600 -0.208 0.000 1.374 808 M HN 0.544 nan 8.290 nan 0.000 0.411 809 S N 0.976 116.675 115.700 -0.002 0.000 2.356 809 S HA -0.114 4.356 4.470 -0.001 0.000 0.223 809 S C 1.807 176.433 174.600 0.043 0.000 1.032 809 S CA 1.228 59.448 58.200 0.032 0.000 1.005 809 S CB -0.234 62.992 63.200 0.044 0.000 0.867 809 S HN 0.407 nan 8.310 nan 0.000 0.449 810 L N -0.327 120.925 121.223 0.048 0.000 2.056 810 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 810 L C 2.430 179.328 176.870 0.046 0.000 1.078 810 L CA 1.732 56.600 54.840 0.046 0.000 0.749 810 L CB -0.763 41.327 42.059 0.053 0.000 0.901 810 L HN 0.412 nan 8.230 nan 0.000 0.433 811 Y N 0.777 121.046 120.300 -0.050 0.000 2.165 811 Y HA -0.265 4.285 4.550 -0.001 0.000 0.286 811 Y C 2.234 178.113 175.900 -0.034 0.000 1.155 811 Y CA 1.712 59.783 58.100 -0.050 0.000 1.164 811 Y CB -0.088 38.324 38.460 -0.081 0.000 0.978 811 Y HN 0.011 nan 8.280 nan 0.000 0.513 812 L N -1.216 120.013 121.223 0.010 0.000 2.127 812 L HA 0.040 4.380 4.340 -0.001 0.000 0.203 812 L C 2.463 179.295 176.870 -0.063 0.000 1.080 812 L CA 0.951 55.763 54.840 -0.046 0.000 0.768 812 L CB -0.543 41.550 42.059 0.056 0.000 0.924 812 L HN 0.230 nan 8.230 nan 0.000 0.444 813 A N -1.068 121.734 122.820 -0.029 0.000 2.197 813 A HA 0.387 4.706 4.320 -0.001 0.000 0.210 813 A C 1.809 179.374 177.584 -0.032 0.000 1.180 813 A CA 0.706 52.728 52.037 -0.024 0.000 0.846 813 A CB 0.057 19.056 19.000 -0.000 0.000 0.884 813 A HN 0.453 nan 8.150 nan 0.000 0.487 814 G N -0.302 108.475 108.800 -0.039 0.000 2.234 814 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 814 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 814 G C 0.001 174.894 174.900 -0.011 0.000 0.987 814 G CA 1.069 46.148 45.100 -0.036 0.000 0.625 814 G HN 1.342 nan 8.290 nan 0.000 0.532 815 E N -1.412 118.788 120.200 0.001 0.000 2.422 815 E HA 0.669 5.019 4.350 -0.001 0.000 0.280 815 E C -1.227 175.387 176.600 0.022 0.000 1.091 815 E CA -1.258 55.149 56.400 0.011 0.000 0.849 815 E CB 0.921 30.623 29.700 0.003 0.000 1.353 815 E HN 0.352 nan 8.360 nan 0.000 0.449 816 I N 2.223 122.810 120.570 0.029 0.000 2.410 816 I HA 0.225 4.394 4.170 -0.001 0.000 0.286 816 I C 0.449 176.583 176.117 0.030 0.000 1.009 816 I CA -0.486 60.839 61.300 0.041 0.000 1.111 816 I CB 1.842 39.885 38.000 0.073 0.000 1.262 816 I HN 0.811 nan 8.210 nan 0.000 0.443 817 S N 6.129 121.845 115.700 0.027 0.000 2.527 817 S HA 0.240 4.710 4.470 -0.001 0.000 0.225 817 S C 0.130 174.747 174.600 0.029 0.000 1.046 817 S CA -0.023 58.190 58.200 0.022 0.000 0.929 817 S CB 0.198 63.408 63.200 0.016 0.000 0.851 817 S HN 0.423 nan 8.310 nan 0.000 0.565 818 L N 1.182 122.424 121.223 0.032 0.000 2.346 818 L HA 0.826 5.166 4.340 -0.001 0.000 0.274 818 L C -1.541 175.357 176.870 0.047 0.000 1.007 818 L CA -0.925 53.937 54.840 0.037 0.000 0.818 818 L CB 1.831 43.908 42.059 0.029 0.000 1.284 818 L HN 0.382 nan 8.230 nan 0.000 0.424 819 L N 5.640 126.895 121.223 0.053 0.000 2.438 819 L HA 0.613 4.952 4.340 -0.001 0.000 0.270 819 L C -1.248 175.654 176.870 0.054 0.000 0.972 819 L CA -0.049 54.828 54.840 0.062 0.000 0.831 819 L CB 1.847 43.959 42.059 0.087 0.000 1.273 819 L HN 0.549 nan 8.230 nan 0.000 0.405 820 I N 5.761 126.360 120.570 0.048 0.000 2.382 820 I HA 0.318 4.488 4.170 -0.001 0.000 0.285 820 I C -1.054 175.087 176.117 0.041 0.000 1.007 820 I CA -0.639 60.685 61.300 0.041 0.000 1.142 820 I CB 1.524 39.544 38.000 0.034 0.000 1.289 820 I HN 0.324 nan 8.210 nan 0.000 0.453 821 L N 5.957 127.204 121.223 0.039 0.000 2.287 821 L HA 0.254 4.594 4.340 -0.001 0.000 0.280 821 L C 0.066 176.955 176.870 0.031 0.000 1.055 821 L CA -0.074 54.788 54.840 0.037 0.000 0.863 821 L CB 0.343 42.423 42.059 0.034 0.000 1.245 821 L HN 0.421 nan 8.230 nan 0.000 0.432 822 D N 2.933 123.353 120.400 0.033 0.000 2.517 822 D HA 0.127 4.767 4.640 -0.001 0.000 0.220 822 D C 0.562 176.884 176.300 0.036 0.000 1.158 822 D CA -0.172 53.847 54.000 0.032 0.000 0.992 822 D CB 0.139 40.958 40.800 0.030 0.000 1.058 822 D HN 0.423 nan 8.370 nan 0.000 0.516 823 E N 2.445 122.667 120.200 0.036 0.000 2.199 823 E HA -0.191 4.159 4.350 -0.001 0.000 0.208 823 E C -1.544 175.085 176.600 0.049 0.000 1.310 823 E CA 0.663 57.092 56.400 0.047 0.000 0.709 823 E CB -0.256 29.485 29.700 0.069 0.000 1.127 823 E HN 0.463 nan 8.360 nan 0.000 0.354 824 P HA -0.101 nan 4.420 nan 0.000 0.223 824 P C 0.312 177.640 177.300 0.047 0.000 1.151 824 P CA 1.631 64.756 63.100 0.041 0.000 0.787 824 P CB 0.203 31.927 31.700 0.039 0.000 0.788 825 T N -3.805 110.780 114.554 0.051 0.000 3.542 825 T HA 0.303 4.652 4.350 -0.001 0.000 0.276 825 T C -1.787 172.971 174.700 0.096 0.000 1.412 825 T CA -1.701 60.440 62.100 0.068 0.000 1.664 825 T CB 1.059 69.958 68.868 0.052 0.000 0.863 825 T HN -0.043 nan 8.240 nan 0.000 0.661 826 P HA -0.138 nan 4.420 nan 0.000 0.216 826 P C 0.372 177.832 177.300 0.267 0.000 1.150 826 P CA 0.594 63.825 63.100 0.218 0.000 0.837 826 P CB -0.065 31.734 31.700 0.165 0.000 0.786 827 Y N 1.432 121.792 120.300 0.099 0.000 2.480 827 Y HA 0.350 4.899 4.550 -0.001 0.000 0.341 827 Y C -0.117 175.826 175.900 0.072 0.000 1.031 827 Y CA -0.025 58.121 58.100 0.078 0.000 1.295 827 Y CB -0.099 38.380 38.460 0.031 0.000 1.162 827 Y HN -0.190 nan 8.280 nan 0.000 0.523 828 L N 7.486 128.461 121.223 -0.413 0.000 2.446 828 L HA 0.319 4.659 4.340 -0.001 0.000 0.268 828 L C -0.916 175.763 176.870 -0.318 0.000 0.975 828 L CA -0.918 53.776 54.840 -0.243 0.000 0.848 828 L CB 1.367 43.353 42.059 -0.122 0.000 1.225 828 L HN 0.685 nan 8.230 nan 0.000 0.410 829 D N 0.422 120.710 120.400 -0.188 0.000 2.567 829 D HA 0.095 4.735 4.640 -0.001 0.000 0.275 829 D C 0.885 177.160 176.300 -0.041 0.000 1.195 829 D CA -0.639 53.301 54.000 -0.099 0.000 1.087 829 D CB 0.684 41.507 40.800 0.038 0.000 1.165 829 D HN 0.503 nan 8.370 nan 0.000 0.609 830 E N -0.312 119.880 120.200 -0.013 0.000 2.038 830 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 830 E C 1.611 178.211 176.600 0.001 0.000 1.000 830 E CA 1.290 57.685 56.400 -0.008 0.000 0.803 830 E CB 0.000 29.701 29.700 0.001 0.000 0.750 830 E HN 0.514 nan 8.360 nan 0.000 0.448 831 E N 0.045 120.256 120.200 0.018 0.000 2.051 831 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 831 E C 2.375 178.988 176.600 0.022 0.000 0.991 831 E CA 1.029 57.444 56.400 0.025 0.000 0.799 831 E CB -0.034 29.690 29.700 0.041 0.000 0.748 831 E HN 0.221 nan 8.360 nan 0.000 0.449 832 R N 0.374 120.892 120.500 0.029 0.000 2.081 832 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 832 R C 2.515 178.810 176.300 -0.010 0.000 1.131 832 R CA 1.249 57.364 56.100 0.025 0.000 0.960 832 R CB -0.276 30.054 30.300 0.050 0.000 0.856 832 R HN 0.061 nan 8.270 nan 0.000 0.436 833 R N 0.974 121.458 120.500 -0.026 0.000 2.073 833 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 833 R C 2.237 178.513 176.300 -0.039 0.000 1.134 833 R CA 1.416 57.489 56.100 -0.044 0.000 0.952 833 R CB -0.006 30.263 30.300 -0.052 0.000 0.850 833 R HN 0.154 nan 8.270 nan 0.000 0.433 834 R N 0.220 120.705 120.500 -0.025 0.000 2.096 834 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 834 R C 2.287 178.569 176.300 -0.030 0.000 1.127 834 R CA 1.471 57.557 56.100 -0.023 0.000 0.968 834 R CB -0.239 30.055 30.300 -0.010 0.000 0.861 834 R HN 0.039 nan 8.270 nan 0.000 0.440 835 K N 1.329 121.712 120.400 -0.027 0.000 2.025 835 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 835 K C 1.904 178.450 176.600 -0.090 0.000 1.049 835 K CA 1.032 57.292 56.287 -0.044 0.000 0.933 835 K CB -0.511 31.979 32.500 -0.016 0.000 0.714 835 K HN 0.020 nan 8.250 nan 0.000 0.438 836 L N 0.862 122.038 121.223 -0.077 0.000 2.046 836 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 836 L C 2.007 178.820 176.870 -0.094 0.000 1.077 836 L CA 1.652 56.433 54.840 -0.097 0.000 0.747 836 L CB -0.427 41.588 42.059 -0.073 0.000 0.896 836 L HN 0.292 nan 8.230 nan 0.000 0.432 837 I N -1.286 119.242 120.570 -0.070 0.000 2.286 837 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 837 I C 2.198 178.281 176.117 -0.056 0.000 1.115 837 I CA 1.581 62.847 61.300 -0.056 0.000 1.392 837 I CB -0.711 37.264 38.000 -0.043 0.000 1.065 837 I HN 0.269 nan 8.210 nan 0.000 0.418 838 T N 1.218 115.734 114.554 -0.063 0.000 2.708 838 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 838 T C 1.942 176.590 174.700 -0.087 0.000 1.037 838 T CA 1.361 63.428 62.100 -0.056 0.000 1.146 838 T CB -0.230 68.609 68.868 -0.049 0.000 0.865 838 T HN 0.240 nan 8.240 nan 0.000 0.435 839 I N 0.565 121.021 120.570 -0.190 0.000 2.286 839 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 839 I C 2.478 178.527 176.117 -0.113 0.000 1.115 839 I CA 1.296 62.400 61.300 -0.328 0.000 1.392 839 I CB -0.340 37.295 38.000 -0.609 0.000 1.065 839 I HN 0.292 nan 8.210 nan 0.000 0.418 840 M N -0.038 119.517 119.600 -0.075 0.000 2.059 840 M HA -0.225 4.254 4.480 -0.001 0.000 0.259 840 M C 2.110 178.418 176.300 0.013 0.000 1.072 840 M CA 1.921 57.212 55.300 -0.015 0.000 1.117 840 M CB -0.436 32.147 32.600 -0.029 0.000 1.320 840 M HN 0.130 nan 8.290 nan 0.000 0.408 841 E N -0.160 120.039 120.200 -0.001 0.000 2.347 841 E HA -0.165 4.185 4.350 -0.001 0.000 0.196 841 E C 1.913 178.529 176.600 0.027 0.000 1.008 841 E CA 0.836 57.240 56.400 0.006 0.000 0.852 841 E CB 0.043 29.740 29.700 -0.005 0.000 0.783 841 E HN 0.545 nan 8.360 nan 0.000 0.505 842 R N -1.350 119.183 120.500 0.055 0.000 2.279 842 R HA 0.044 4.384 4.340 -0.001 0.000 0.195 842 R C 1.513 177.910 176.300 0.162 0.000 0.905 842 R CA 0.364 56.519 56.100 0.092 0.000 1.044 842 R CB -0.044 30.318 30.300 0.103 0.000 1.056 842 R HN 0.093 nan 8.270 nan 0.000 0.535 843 Y N 0.588 120.923 120.300 0.059 0.000 2.817 843 Y HA 0.331 4.882 4.550 0.002 0.000 0.257 843 Y C 1.691 177.645 175.900 0.090 0.000 1.055 843 Y CA 0.039 58.215 58.100 0.126 0.000 1.319 843 Y CB 0.266 38.903 38.460 0.295 0.000 1.481 843 Y HN -0.128 nan 8.280 nan 0.000 0.471 844 L N 0.959 122.391 121.223 0.349 0.000 2.187 844 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 844 L C 1.803 178.716 176.870 0.072 0.000 1.100 844 L CA 1.557 56.531 54.840 0.223 0.000 0.765 844 L CB -0.440 41.713 42.059 0.156 0.000 0.904 844 L HN 0.196 nan 8.230 nan 0.000 0.437 845 K N 0.127 120.549 120.400 0.036 0.000 2.555 845 K HA -0.079 4.241 4.320 -0.001 0.000 0.193 845 K C 1.541 178.124 176.600 -0.027 0.000 1.032 845 K CA 0.537 56.825 56.287 0.002 0.000 1.004 845 K CB 0.133 32.630 32.500 -0.004 0.000 0.804 845 K HN 0.349 nan 8.250 nan 0.000 0.496 846 K N 0.344 120.700 120.400 -0.074 0.000 2.393 846 K HA 0.100 4.420 4.320 -0.001 0.000 0.193 846 K C 0.336 176.879 176.600 -0.095 0.000 1.026 846 K CA 0.202 56.419 56.287 -0.116 0.000 1.064 846 K CB 0.473 32.836 32.500 -0.229 0.000 0.833 846 K HN -0.001 nan 8.250 nan 0.000 0.521 847 I N 2.094 122.631 120.570 -0.055 0.000 2.428 847 I HA 0.095 4.265 4.170 -0.001 0.000 0.289 847 I C -1.515 174.605 176.117 0.005 0.000 1.019 847 I CA -2.533 58.758 61.300 -0.014 0.000 1.351 847 I CB 0.550 38.573 38.000 0.038 0.000 1.412 847 I HN -0.219 nan 8.210 nan 0.000 0.513 848 P HA -0.172 nan 4.420 nan 0.000 0.215 848 P C 0.086 177.403 177.300 0.029 0.000 1.163 848 P CA 1.399 64.508 63.100 0.015 0.000 0.894 848 P CB 0.300 32.008 31.700 0.013 0.000 0.791 849 Q N -0.950 118.870 119.800 0.034 0.000 2.268 849 Q HA 0.479 4.818 4.340 -0.001 0.000 0.266 849 Q C -2.060 173.969 176.000 0.048 0.000 1.006 849 Q CA -0.600 55.229 55.803 0.043 0.000 0.824 849 Q CB 1.993 30.752 28.738 0.035 0.000 1.306 849 Q HN -0.263 nan 8.270 nan 0.000 0.424 850 V N 5.402 125.349 119.914 0.055 0.000 2.531 850 V HA 0.531 4.651 4.120 -0.001 0.000 0.301 850 V C -0.551 175.574 176.094 0.052 0.000 1.034 850 V CA -0.562 61.772 62.300 0.056 0.000 0.865 850 V CB 1.937 33.797 31.823 0.062 0.000 0.995 850 V HN 0.736 nan 8.190 nan 0.000 0.424 851 I N 5.719 126.317 120.570 0.045 0.000 2.354 851 I HA 0.459 4.628 4.170 -0.001 0.000 0.286 851 I C -0.647 175.490 176.117 0.034 0.000 1.007 851 I CA -0.336 60.987 61.300 0.039 0.000 1.167 851 I CB 1.597 39.617 38.000 0.033 0.000 1.320 851 I HN 0.376 nan 8.210 nan 0.000 0.458 852 L N 7.808 129.048 121.223 0.029 0.000 2.305 852 L HA 0.582 4.922 4.340 -0.001 0.000 0.284 852 L C -0.953 175.925 176.870 0.012 0.000 1.013 852 L CA -0.674 54.176 54.840 0.018 0.000 0.819 852 L CB 1.646 43.711 42.059 0.010 0.000 1.227 852 L HN 0.284 nan 8.230 nan 0.000 0.417 853 V N 4.139 124.061 119.914 0.013 0.000 2.370 853 V HA 0.613 4.733 4.120 -0.001 0.000 0.283 853 V C -0.016 176.080 176.094 0.004 0.000 1.023 853 V CA -0.176 62.132 62.300 0.014 0.000 0.857 853 V CB 1.377 33.214 31.823 0.024 0.000 0.985 853 V HN 0.829 nan 8.190 nan 0.000 0.443 854 S N 2.022 117.716 115.700 -0.011 0.000 2.656 854 S HA 0.536 5.005 4.470 -0.001 0.000 0.273 854 S C -0.097 174.481 174.600 -0.036 0.000 1.168 854 S CA -0.277 57.887 58.200 -0.059 0.000 0.817 854 S CB 1.515 64.632 63.200 -0.140 0.000 1.146 854 S HN 1.045 nan 8.310 nan 0.000 0.475 855 H N -0.074 118.990 119.070 -0.010 0.000 2.755 855 H HA 0.497 5.052 4.556 -0.000 0.000 0.273 855 H C -0.363 174.952 175.328 -0.021 0.000 1.055 855 H CA -0.192 55.848 56.048 -0.014 0.000 1.191 855 H CB -0.019 29.734 29.762 -0.015 0.000 1.536 855 H HN 0.331 nan 8.280 nan 0.000 0.529 856 D N 1.272 121.445 120.400 -0.377 0.000 2.396 856 D HA 0.048 4.688 4.640 -0.001 0.000 0.225 856 D C 0.825 177.062 176.300 -0.106 0.000 1.121 856 D CA -0.277 53.583 54.000 -0.233 0.000 0.853 856 D CB 0.932 41.542 40.800 -0.317 0.000 1.043 856 D HN 0.178 nan 8.370 nan 0.000 0.500 857 E N 2.570 122.742 120.200 -0.047 0.000 2.118 857 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 857 E C 1.129 177.708 176.600 -0.036 0.000 0.992 857 E CA 0.985 57.367 56.400 -0.029 0.000 0.804 857 E CB 0.217 29.910 29.700 -0.011 0.000 0.741 857 E HN 0.555 nan 8.360 nan 0.000 0.458 858 E N 0.590 120.764 120.200 -0.043 0.000 2.267 858 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 858 E C 2.002 178.575 176.600 -0.044 0.000 0.998 858 E CA 0.399 56.775 56.400 -0.040 0.000 0.830 858 E CB -0.268 29.407 29.700 -0.042 0.000 0.751 858 E HN 0.278 nan 8.360 nan 0.000 0.491 859 L N 0.629 121.817 121.223 -0.057 0.000 2.465 859 L HA -0.087 4.253 4.340 -0.001 0.000 0.224 859 L C 2.086 178.932 176.870 -0.040 0.000 1.145 859 L CA 0.840 55.648 54.840 -0.054 0.000 0.834 859 L CB -0.542 41.476 42.059 -0.069 0.000 0.944 859 L HN 0.190 nan 8.230 nan 0.000 0.451 860 K N -0.312 120.068 120.400 -0.034 0.000 2.152 860 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 860 K C 1.137 177.720 176.600 -0.027 0.000 1.048 860 K CA 1.677 57.949 56.287 -0.025 0.000 0.933 860 K CB -0.292 32.197 32.500 -0.018 0.000 0.721 860 K HN 0.257 nan 8.250 nan 0.000 0.447 861 D N 1.192 121.575 120.400 -0.028 0.000 2.264 861 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 861 D C 1.347 177.628 176.300 -0.032 0.000 0.966 861 D CA 1.315 55.298 54.000 -0.028 0.000 0.864 861 D CB 0.145 40.931 40.800 -0.024 0.000 0.933 861 D HN 0.492 nan 8.370 nan 0.000 0.499 862 A N 0.179 122.979 122.820 -0.033 0.000 2.379 862 A HA 0.517 4.837 4.320 -0.001 0.000 0.236 862 A C 0.782 178.345 177.584 -0.036 0.000 1.272 862 A CA -0.090 51.928 52.037 -0.032 0.000 0.886 862 A CB 0.181 19.163 19.000 -0.031 0.000 0.962 862 A HN 0.143 nan 8.150 nan 0.000 0.504 863 A N -0.902 121.892 122.820 -0.043 0.000 2.322 863 A HA 0.604 4.924 4.320 -0.001 0.000 0.327 863 A C 0.201 177.725 177.584 -0.100 0.000 1.134 863 A CA -0.385 51.621 52.037 -0.050 0.000 0.831 863 A CB 0.810 19.792 19.000 -0.030 0.000 1.288 863 A HN 0.149 nan 8.150 nan 0.000 0.472 864 D N -0.498 119.807 120.400 -0.159 0.000 2.262 864 D HA 0.080 4.720 4.640 -0.001 0.000 0.212 864 D C -0.310 175.617 176.300 -0.621 0.000 0.964 864 D CA 1.250 55.020 54.000 -0.385 0.000 0.875 864 D CB 0.127 40.663 40.800 -0.440 0.000 0.996 864 D HN 0.585 nan 8.370 nan 0.000 0.497 865 H N -0.461 118.609 119.070 0.000 0.000 2.771 865 H HA 0.500 5.056 4.556 -0.001 0.000 0.361 865 H C -0.749 174.579 175.328 -0.001 0.000 1.108 865 H CA -0.518 55.530 56.048 -0.000 0.000 1.201 865 H CB 2.375 32.138 29.762 0.001 0.000 1.681 865 H HN -0.280 nan 8.280 nan 0.000 0.534 866 V N 4.216 124.195 119.914 0.110 0.000 2.760 866 V HA 0.452 4.572 4.120 -0.001 0.000 0.309 866 V C 0.024 176.146 176.094 0.047 0.000 1.077 866 V CA -0.836 61.498 62.300 0.057 0.000 0.910 866 V CB 2.545 34.383 31.823 0.025 0.000 1.008 866 V HN 0.709 nan 8.190 nan 0.000 0.424 867 I N 1.071 121.662 120.570 0.034 0.000 2.865 867 I HA 0.796 4.966 4.170 -0.001 0.000 0.302 867 I C -0.784 175.344 176.117 0.018 0.000 1.140 867 I CA -0.939 60.376 61.300 0.024 0.000 1.021 867 I CB 2.315 40.327 38.000 0.021 0.000 1.233 867 I HN 0.667 nan 8.210 nan 0.000 0.427 868 R N 5.320 125.830 120.500 0.015 0.000 2.562 868 R HA 0.761 5.101 4.340 -0.001 0.000 0.298 868 R C -1.690 174.618 176.300 0.014 0.000 0.961 868 R CA -0.668 55.440 56.100 0.014 0.000 0.881 868 R CB 1.757 32.064 30.300 0.012 0.000 1.159 868 R HN 0.808 nan 8.270 nan 0.000 0.450 869 I N 2.997 123.576 120.570 0.015 0.000 2.509 869 I HA 0.366 4.536 4.170 -0.001 0.000 0.293 869 I C -0.503 175.623 176.117 0.015 0.000 1.020 869 I CA -0.634 60.675 61.300 0.014 0.000 1.088 869 I CB 2.172 40.181 38.000 0.015 0.000 1.267 869 I HN 0.775 nan 8.210 nan 0.000 0.430 870 S N 5.395 121.102 115.700 0.012 0.000 2.570 870 S HA 0.592 5.062 4.470 -0.001 0.000 0.270 870 S C -1.216 173.389 174.600 0.008 0.000 1.149 870 S CA -0.869 57.338 58.200 0.011 0.000 0.837 870 S CB 2.024 65.230 63.200 0.010 0.000 1.124 870 S HN 0.440 nan 8.310 nan 0.000 0.465 871 L N 1.918 123.145 121.223 0.007 0.000 2.281 871 L HA 0.580 4.920 4.340 -0.001 0.000 0.285 871 L C -0.716 176.156 176.870 0.004 0.000 1.074 871 L CA 0.573 55.416 54.840 0.005 0.000 0.817 871 L CB 0.267 42.329 42.059 0.004 0.000 1.168 871 L HN 0.693 nan 8.230 nan 0.000 0.434 872 E N 5.326 125.528 120.200 0.004 0.000 2.216 872 E HA 0.177 4.526 4.350 -0.001 0.000 0.260 872 E C -0.256 176.345 176.600 0.003 0.000 0.880 872 E CA -0.301 56.100 56.400 0.003 0.000 0.765 872 E CB 1.140 30.842 29.700 0.004 0.000 1.174 872 E HN 0.699 nan 8.360 nan 0.000 0.417 873 N N 2.393 121.095 118.700 0.002 0.000 2.727 873 N HA -0.304 4.436 4.740 -0.001 0.000 0.249 873 N C 0.661 176.172 175.510 0.002 0.000 1.048 873 N CA 0.723 53.774 53.050 0.002 0.000 0.714 873 N CB -0.620 37.868 38.487 0.002 0.000 0.959 873 N HN 0.897 nan 8.380 nan 0.000 0.544 874 G N -1.963 106.838 108.800 0.002 0.000 2.179 874 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 874 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 874 G C -0.149 174.752 174.900 0.002 0.000 0.977 874 G CA 0.567 45.668 45.100 0.002 0.000 0.641 874 G HN 0.618 nan 8.290 nan 0.000 0.533 875 S N -0.504 115.197 115.700 0.003 0.000 2.549 875 S HA 0.703 5.173 4.470 -0.001 0.000 0.280 875 S C 0.071 174.674 174.600 0.004 0.000 1.109 875 S CA -0.180 58.023 58.200 0.003 0.000 0.905 875 S CB 1.945 65.147 63.200 0.003 0.000 1.081 875 S HN 0.555 nan 8.310 nan 0.000 0.477 876 S N 2.119 117.822 115.700 0.005 0.000 2.549 876 S HA 0.228 4.697 4.470 -0.001 0.000 0.283 876 S C -0.051 174.553 174.600 0.006 0.000 1.320 876 S CA -0.037 58.166 58.200 0.006 0.000 1.058 876 S CB 0.165 63.370 63.200 0.007 0.000 0.882 876 S HN 0.529 nan 8.310 nan 0.000 0.498 877 K N 2.565 122.969 120.400 0.006 0.000 2.397 877 K HA 0.524 4.844 4.320 -0.001 0.000 0.253 877 K C -1.468 175.136 176.600 0.007 0.000 0.932 877 K CA -0.608 55.682 56.287 0.006 0.000 0.795 877 K CB 1.200 33.703 32.500 0.005 0.000 1.159 877 K HN 0.387 nan 8.250 nan 0.000 0.424 878 V N 3.415 123.333 119.914 0.006 0.000 2.427 878 V HA 0.309 4.429 4.120 -0.001 0.000 0.286 878 V C -0.348 175.751 176.094 0.007 0.000 1.034 878 V CA -0.527 61.777 62.300 0.007 0.000 0.893 878 V CB 1.407 33.233 31.823 0.006 0.000 0.982 878 V HN 0.800 nan 8.190 nan 0.000 0.452 879 E N 3.420 123.625 120.200 0.009 0.000 2.218 879 E HA 0.454 4.803 4.350 -0.001 0.000 0.263 879 E C -1.461 175.146 176.600 0.012 0.000 0.879 879 E CA -0.576 55.830 56.400 0.009 0.000 0.762 879 E CB 2.136 31.841 29.700 0.009 0.000 1.166 879 E HN 0.483 nan 8.360 nan 0.000 0.415 880 V N 5.259 125.180 119.914 0.012 0.000 2.455 880 V HA 0.033 4.152 4.120 -0.001 0.000 0.273 880 V C 1.010 177.116 176.094 0.020 0.000 1.045 880 V CA -0.015 62.295 62.300 0.017 0.000 0.976 880 V CB 1.162 32.994 31.823 0.015 0.000 0.993 880 V HN 0.664 nan 8.190 nan 0.000 0.475 881 V N 3.433 123.362 119.914 0.025 0.000 3.085 881 V HA 0.157 4.277 4.120 -0.001 0.000 0.245 881 V C 0.827 176.937 176.094 0.028 0.000 1.114 881 V CA 0.937 63.249 62.300 0.021 0.000 1.108 881 V CB 0.625 32.458 31.823 0.016 0.000 0.798 881 V HN 0.879 nan 8.190 nan 0.000 0.471 882 S N 0.000 115.728 115.700 0.046 0.000 2.498 882 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 882 S CA 0.000 58.239 58.200 0.065 0.000 1.107 882 S CB 0.000 63.221 63.200 0.036 0.000 0.593 882 S HN 0.000 nan 8.310 nan 0.000 0.517