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 3e7e_1_A DATA FIRST_RESID 735 DATA SEQUENCE NFIVGNPWDD KLIFKLLSGL SKPVSSYPNT FEWQCKLPAI KPKTEFQLGS DATA SEQUENCE KLVYVHHLLG EGAFAQVYEA TQXXXXXXXN KQKFVLKVQK PANPWEFYIG DATA SEQUENCE TQLMERLKPS MQHMFMKFYS AHLFQNGSVL VGELYSYGTL LNAINLYKNT DATA SEQUENCE PEKVMPQGLV ISFAMRMLYM IEQVHDCEII HGDIKPDNFI LGNGFLEQXX DATA SEQUENCE XXXXSAGLAL IDLGQSIDMK LFPKGTIFTA KCETSGFQCV EMLSNKPWNY DATA SEQUENCE QIDYFGVAAT VYCMLFGTYM KVKNEGGECK PEGLFRRLPH LDMWNEFFHV DATA SEQUENCE MLNIPDCHHL PSLDLLRQKL KKVFQQHYTN KIRALRNRLI VLLLEC 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 735 N HA 0.000 nan 4.740 nan 0.000 0.220 735 N C 0.000 175.320 175.510 -0.317 0.000 1.280 735 N CA 0.000 52.959 53.050 -0.151 0.000 0.885 735 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 736 F N 2.037 121.912 119.950 -0.125 0.000 2.436 736 F HA 0.590 5.115 4.527 -0.003 0.000 0.340 736 F C -0.015 175.645 175.800 -0.233 0.000 1.113 736 F CA -0.532 57.380 58.000 -0.146 0.000 1.022 736 F CB 1.328 40.256 39.000 -0.120 0.000 1.128 736 F HN -0.037 nan 8.300 nan 0.000 0.466 737 I N 4.180 124.725 120.570 -0.041 0.000 2.377 737 I HA 0.498 4.665 4.170 -0.004 0.000 0.293 737 I C -0.991 175.044 176.117 -0.137 0.000 0.987 737 I CA -0.855 60.359 61.300 -0.144 0.000 1.185 737 I CB 1.670 39.597 38.000 -0.122 0.000 1.341 737 I HN 0.181 nan 8.210 nan 0.000 0.455 738 V N 5.151 124.939 119.914 -0.209 0.000 2.623 738 V HA 0.345 4.463 4.120 -0.004 0.000 0.304 738 V C 0.847 176.869 176.094 -0.121 0.000 1.054 738 V CA -0.435 61.767 62.300 -0.163 0.000 0.882 738 V CB 1.608 33.268 31.823 -0.271 0.000 1.002 738 V HN 0.968 nan 8.190 nan 0.000 0.424 739 G N 3.094 111.830 108.800 -0.105 0.000 2.524 739 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.215 739 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.215 739 G C 0.529 175.348 174.900 -0.136 0.000 1.239 739 G CA 0.728 45.773 45.100 -0.091 0.000 0.798 739 G HN 0.589 nan 8.290 nan 0.000 0.557 740 N N 0.414 119.016 118.700 -0.164 0.000 2.524 740 N HA 0.329 5.067 4.740 -0.004 0.000 0.261 740 N C -1.873 173.383 175.510 -0.424 0.000 0.998 740 N CA -2.322 50.593 53.050 -0.224 0.000 0.915 740 N CB 2.433 40.904 38.487 -0.028 0.000 1.187 740 N HN -0.086 nan 8.380 nan 0.000 0.507 741 P HA -0.001 nan 4.420 nan 0.000 0.230 741 P C 0.379 177.204 177.300 -0.791 0.000 1.158 741 P CA 0.935 63.401 63.100 -1.055 0.000 0.769 741 P CB 0.158 30.740 31.700 -1.864 0.000 0.807 742 W N 0.040 121.230 121.300 -0.184 0.000 3.127 742 W HA 0.236 4.893 4.660 -0.004 0.000 0.344 742 W C 0.127 176.540 176.519 -0.176 0.000 1.151 742 W CA -0.732 56.503 57.345 -0.184 0.000 1.765 742 W CB -0.820 28.590 29.460 -0.084 0.000 1.085 742 W HN 0.058 nan 8.180 nan 0.000 0.596 743 D N 1.514 121.906 120.400 -0.013 0.000 2.493 743 D HA -0.081 4.557 4.640 -0.004 0.000 0.240 743 D C 1.205 177.466 176.300 -0.065 0.000 1.142 743 D CA 0.936 54.925 54.000 -0.019 0.000 0.872 743 D CB 1.152 41.931 40.800 -0.035 0.000 1.173 743 D HN -0.237 nan 8.370 nan 0.000 0.467 744 D N 2.913 123.290 120.400 -0.039 0.000 2.084 744 D HA -0.125 4.513 4.640 -0.004 0.000 0.196 744 D C 1.642 177.931 176.300 -0.019 0.000 0.985 744 D CA 1.049 55.020 54.000 -0.047 0.000 0.826 744 D CB 0.093 40.873 40.800 -0.034 0.000 0.978 744 D HN 0.471 nan 8.370 nan 0.000 0.456 745 K N 0.207 120.596 120.400 -0.017 0.000 2.074 745 K HA -0.171 4.146 4.320 -0.004 0.000 0.209 745 K C 2.114 178.743 176.600 0.048 0.000 1.048 745 K CA 0.640 56.937 56.287 0.018 0.000 0.926 745 K CB -0.272 32.224 32.500 -0.007 0.000 0.713 745 K HN 0.065 nan 8.250 nan 0.000 0.444 746 L N 1.519 122.734 121.223 -0.013 0.000 2.017 746 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 746 L C 1.972 178.787 176.870 -0.093 0.000 1.073 746 L CA 1.557 56.376 54.840 -0.036 0.000 0.745 746 L CB -0.257 41.769 42.059 -0.056 0.000 0.894 746 L HN 0.140 nan 8.230 nan 0.000 0.432 747 I N -1.069 119.392 120.570 -0.181 0.000 2.286 747 I HA -0.313 3.854 4.170 -0.004 0.000 0.248 747 I C 2.436 178.491 176.117 -0.103 0.000 1.115 747 I CA 1.712 62.825 61.300 -0.312 0.000 1.392 747 I CB -0.516 37.200 38.000 -0.472 0.000 1.065 747 I HN 0.345 nan 8.210 nan 0.000 0.418 748 F N 2.260 122.128 119.950 -0.137 0.000 2.171 748 F HA -0.200 4.325 4.527 -0.002 0.000 0.300 748 F C 2.403 178.155 175.800 -0.080 0.000 1.090 748 F CA 1.641 59.590 58.000 -0.086 0.000 1.293 748 F CB -0.068 38.891 39.000 -0.067 0.000 1.013 748 F HN -0.120 nan 8.300 nan 0.000 0.486 749 K N 0.145 120.530 120.400 -0.025 0.000 2.167 749 K HA -0.021 4.297 4.320 -0.004 0.000 0.203 749 K C 2.028 178.532 176.600 -0.161 0.000 1.052 749 K CA 1.093 57.321 56.287 -0.097 0.000 0.956 749 K CB -0.198 32.310 32.500 0.013 0.000 0.735 749 K HN 0.349 nan 8.250 nan 0.000 0.451 750 L N 0.967 122.099 121.223 -0.152 0.000 2.093 750 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 750 L C 2.295 179.035 176.870 -0.217 0.000 1.085 750 L CA 1.095 55.832 54.840 -0.171 0.000 0.755 750 L CB -0.403 41.565 42.059 -0.152 0.000 0.904 750 L HN 0.166 nan 8.230 nan 0.000 0.435 751 L N -1.145 119.941 121.223 -0.228 0.000 2.072 751 L HA -0.126 4.212 4.340 -0.004 0.000 0.205 751 L C 2.632 179.318 176.870 -0.306 0.000 1.079 751 L CA 0.851 55.532 54.840 -0.266 0.000 0.752 751 L CB -0.401 41.537 42.059 -0.201 0.000 0.906 751 L HN 0.144 nan 8.230 nan 0.000 0.436 752 S N -0.142 115.320 115.700 -0.396 0.000 2.442 752 S HA -0.085 4.383 4.470 -0.004 0.000 0.236 752 S C 1.626 176.087 174.600 -0.231 0.000 1.007 752 S CA 1.186 59.159 58.200 -0.378 0.000 0.965 752 S CB -0.193 62.707 63.200 -0.501 0.000 0.773 752 S HN 0.599 nan 8.310 nan 0.000 0.504 753 G N 0.246 108.928 108.800 -0.197 0.000 3.453 753 G HA2 0.379 4.337 3.960 -0.004 0.000 0.263 753 G HA3 0.379 4.337 3.960 -0.004 0.000 0.263 753 G C 0.120 174.943 174.900 -0.127 0.000 1.060 753 G CA -0.426 44.590 45.100 -0.139 0.000 0.793 753 G HN 0.289 nan 8.290 nan 0.000 0.532 754 L N 1.072 122.205 121.223 -0.150 0.000 2.453 754 L HA 0.089 4.427 4.340 -0.004 0.000 0.272 754 L C 1.742 178.569 176.870 -0.071 0.000 1.182 754 L CA -0.426 54.345 54.840 -0.115 0.000 0.858 754 L CB 1.229 43.205 42.059 -0.137 0.000 1.120 754 L HN 0.062 nan 8.230 nan 0.000 0.474 755 S N 1.186 116.861 115.700 -0.041 0.000 2.382 755 S HA -0.086 4.382 4.470 -0.004 0.000 0.228 755 S C 0.589 175.181 174.600 -0.012 0.000 1.027 755 S CA 1.351 59.533 58.200 -0.029 0.000 0.991 755 S CB -0.047 63.140 63.200 -0.021 0.000 0.823 755 S HN 0.490 nan 8.310 nan 0.000 0.469 756 K N 2.167 122.580 120.400 0.022 0.000 2.423 756 K HA 0.283 4.601 4.320 -0.004 0.000 0.234 756 K C -2.887 173.765 176.600 0.085 0.000 1.051 756 K CA -1.885 54.448 56.287 0.076 0.000 1.021 756 K CB 1.306 33.886 32.500 0.134 0.000 1.474 756 K HN 0.183 nan 8.250 nan 0.000 0.474 757 P HA -0.012 nan 4.420 nan 0.000 0.271 757 P C 1.249 178.358 177.300 -0.318 0.000 1.218 757 P CA -0.316 62.699 63.100 -0.142 0.000 0.780 757 P CB 1.085 32.687 31.700 -0.165 0.000 0.901 758 V N 2.184 121.793 119.914 -0.510 0.000 2.311 758 V HA -0.336 3.781 4.120 -0.004 0.000 0.256 758 V C 2.615 178.323 176.094 -0.642 0.000 1.077 758 V CA 3.008 64.746 62.300 -0.936 0.000 1.067 758 V CB -1.878 29.690 31.823 -0.424 0.000 0.659 758 V HN 0.776 nan 8.190 nan 0.000 0.451 759 S N 0.700 116.184 115.700 -0.360 0.000 2.440 759 S HA -0.193 4.274 4.470 -0.004 0.000 0.238 759 S C 1.855 176.311 174.600 -0.240 0.000 1.010 759 S CA 1.567 59.605 58.200 -0.271 0.000 0.972 759 S CB -0.556 62.523 63.200 -0.200 0.000 0.774 759 S HN 0.829 nan 8.310 nan 0.000 0.501 760 S N -0.679 114.897 115.700 -0.207 0.000 2.535 760 S HA 0.243 4.711 4.470 -0.004 0.000 0.214 760 S C 0.136 174.763 174.600 0.046 0.000 0.980 760 S CA -0.812 57.338 58.200 -0.084 0.000 0.907 760 S CB -0.527 62.655 63.200 -0.031 0.000 0.790 760 S HN 0.401 nan 8.310 nan 0.000 0.510 761 Y N 2.868 123.108 120.300 -0.100 0.000 2.683 761 Y HA 0.253 4.803 4.550 -0.000 0.000 0.340 761 Y C -1.624 174.172 175.900 -0.172 0.000 1.245 761 Y CA -2.473 55.568 58.100 -0.097 0.000 1.485 761 Y CB -0.642 37.801 38.460 -0.028 0.000 1.328 761 Y HN 0.138 nan 8.280 nan 0.000 0.603 762 P HA -0.078 nan 4.420 nan 0.000 0.225 762 P C 0.446 177.613 177.300 -0.222 0.000 1.156 762 P CA 1.230 64.263 63.100 -0.110 0.000 0.787 762 P CB 0.254 31.924 31.700 -0.049 0.000 0.802 763 N N -1.510 117.143 118.700 -0.078 0.000 2.295 763 N HA 0.043 4.781 4.740 -0.004 0.000 0.221 763 N C -0.455 174.953 175.510 -0.170 0.000 1.129 763 N CA 0.124 53.137 53.050 -0.062 0.000 0.836 763 N CB -0.755 37.872 38.487 0.232 0.000 1.040 763 N HN -0.133 nan 8.380 nan 0.000 0.494 764 T N 1.011 115.338 114.554 -0.377 0.000 2.824 764 T HA 0.499 4.847 4.350 -0.004 0.000 0.280 764 T C -1.090 173.100 174.700 -0.850 0.000 0.995 764 T CA -0.239 61.613 62.100 -0.413 0.000 1.009 764 T CB 0.579 69.307 68.868 -0.233 0.000 0.955 764 T HN 0.037 nan 8.240 nan 0.000 0.452 765 F N 1.861 121.536 119.950 -0.458 0.000 2.507 765 F HA 0.385 4.911 4.527 -0.003 0.000 0.328 765 F C 0.579 175.888 175.800 -0.819 0.000 1.136 765 F CA -0.965 56.652 58.000 -0.638 0.000 0.930 765 F CB 1.602 40.255 39.000 -0.580 0.000 1.166 765 F HN 0.446 nan 8.300 nan 0.000 0.436 766 E N 2.738 122.483 120.200 -0.759 0.000 2.204 766 E HA 0.447 4.794 4.350 -0.004 0.000 0.276 766 E C -1.558 174.459 176.600 -0.971 0.000 0.974 766 E CA -0.757 55.228 56.400 -0.691 0.000 0.815 766 E CB 1.771 31.244 29.700 -0.378 0.000 1.119 766 E HN 0.508 nan 8.360 nan 0.000 0.393 767 W N 0.940 122.121 121.300 -0.198 0.000 2.915 767 W HA 0.290 4.948 4.660 -0.003 0.000 0.337 767 W C -0.437 176.065 176.519 -0.029 0.000 1.102 767 W CA -0.794 56.477 57.345 -0.122 0.000 1.224 767 W CB 1.287 30.628 29.460 -0.199 0.000 1.416 767 W HN 0.289 nan 8.180 nan 0.000 0.503 768 Q N 2.778 122.725 119.800 0.245 0.000 2.681 768 Q HA 0.441 4.779 4.340 -0.004 0.000 0.222 768 Q C -0.325 175.796 176.000 0.202 0.000 1.258 768 Q CA 0.017 55.927 55.803 0.178 0.000 1.014 768 Q CB 0.212 29.018 28.738 0.114 0.000 1.384 768 Q HN 0.528 nan 8.270 nan 0.000 0.570 769 C N -1.341 118.112 119.300 0.254 0.000 3.231 769 C HA 0.543 5.001 4.460 -0.004 0.000 0.343 769 C C -1.071 174.081 174.990 0.270 0.000 1.349 769 C CA -1.431 57.720 59.018 0.221 0.000 1.209 769 C CB 1.083 28.944 27.740 0.202 0.000 1.475 769 C HN 0.297 nan 8.230 nan 0.000 0.460 770 K N 0.709 121.190 120.400 0.135 0.000 2.187 770 K HA 0.414 4.731 4.320 -0.004 0.000 0.247 770 K C -0.105 176.430 176.600 -0.108 0.000 1.019 770 K CA -0.469 55.850 56.287 0.053 0.000 0.893 770 K CB 0.305 32.796 32.500 -0.015 0.000 1.025 770 K HN 0.813 nan 8.250 nan 0.000 0.500 771 L N 4.340 125.404 121.223 -0.265 0.000 2.462 771 L HA 0.096 4.434 4.340 -0.004 0.000 0.272 771 L C -1.923 174.620 176.870 -0.544 0.000 1.166 771 L CA -0.975 53.455 54.840 -0.683 0.000 0.880 771 L CB -0.281 41.534 42.059 -0.406 0.000 1.142 771 L HN 0.438 nan 8.230 nan 0.000 0.473 772 P HA 0.133 nan 4.420 nan 0.000 0.271 772 P C -1.158 175.786 177.300 -0.593 0.000 1.233 772 P CA -0.528 62.255 63.100 -0.527 0.000 0.789 772 P CB 0.369 31.747 31.700 -0.536 0.000 0.951 773 A N 1.874 124.310 122.820 -0.639 0.000 2.454 773 A HA 0.396 4.713 4.320 -0.004 0.000 0.260 773 A C 0.218 177.084 177.584 -1.197 0.000 1.106 773 A CA -0.137 51.513 52.037 -0.645 0.000 0.780 773 A CB -0.829 17.959 19.000 -0.353 0.000 1.044 773 A HN 0.434 nan 8.150 nan 0.000 0.498 774 I N 2.618 122.771 120.570 -0.695 0.000 2.418 774 I HA 0.438 4.605 4.170 -0.004 0.000 0.287 774 I C -0.104 175.795 176.117 -0.364 0.000 1.008 774 I CA -0.205 60.695 61.300 -0.667 0.000 1.104 774 I CB 1.970 39.607 38.000 -0.605 0.000 1.264 774 I HN 0.659 nan 8.210 nan 0.000 0.438 775 K N 5.652 125.963 120.400 -0.148 0.000 2.532 775 K HA 0.464 4.781 4.320 -0.004 0.000 0.265 775 K C -2.298 174.344 176.600 0.070 0.000 0.948 775 K CA -1.529 54.776 56.287 0.031 0.000 0.842 775 K CB 2.182 34.756 32.500 0.123 0.000 1.392 775 K HN 0.058 nan 8.250 nan 0.000 0.436 776 P HA -0.250 nan 4.420 nan 0.000 0.224 776 P C 0.176 177.513 177.300 0.062 0.000 0.880 776 P CA 1.499 64.702 63.100 0.171 0.000 1.070 776 P CB 0.199 31.993 31.700 0.157 0.000 0.652 777 K N -1.015 119.388 120.400 0.005 0.000 2.487 777 K HA 0.033 4.350 4.320 -0.004 0.000 0.192 777 K C 1.360 177.905 176.600 -0.093 0.000 1.027 777 K CA 0.459 56.699 56.287 -0.079 0.000 1.054 777 K CB -0.824 31.616 32.500 -0.100 0.000 0.824 777 K HN 0.465 nan 8.250 nan 0.000 0.510 778 T N 0.130 114.640 114.554 -0.074 0.000 4.339 778 T HA -0.029 4.319 4.350 -0.004 0.000 0.431 778 T C 0.389 174.937 174.700 -0.253 0.000 1.117 778 T CA -0.161 61.834 62.100 -0.174 0.000 1.020 778 T CB 0.191 68.933 68.868 -0.209 0.000 1.522 778 T HN 0.216 nan 8.240 nan 0.000 0.494 779 E N -0.505 119.359 120.200 -0.560 0.000 2.401 779 E HA 0.547 4.895 4.350 -0.004 0.000 0.280 779 E C -1.987 174.004 176.600 -1.015 0.000 1.039 779 E CA -0.879 55.181 56.400 -0.566 0.000 0.814 779 E CB 1.017 30.396 29.700 -0.535 0.000 1.275 779 E HN 0.610 nan 8.360 nan 0.000 0.448 780 F N -0.627 119.171 119.950 -0.253 0.000 2.741 780 F HA 0.306 4.830 4.527 -0.004 0.000 0.313 780 F C -0.502 175.160 175.800 -0.229 0.000 1.153 780 F CA -0.776 57.091 58.000 -0.221 0.000 0.931 780 F CB 1.911 40.787 39.000 -0.207 0.000 1.335 780 F HN 0.281 nan 8.300 nan 0.000 0.460 781 Q N 1.708 121.510 119.800 0.002 0.000 2.303 781 Q HA 0.417 4.755 4.340 -0.004 0.000 0.257 781 Q C -0.230 175.673 176.000 -0.162 0.000 0.941 781 Q CA -0.435 55.300 55.803 -0.112 0.000 0.931 781 Q CB 2.148 30.804 28.738 -0.137 0.000 1.215 781 Q HN 0.579 nan 8.270 nan 0.000 0.437 782 L N 2.821 123.921 121.223 -0.205 0.000 2.546 782 L HA 0.417 4.755 4.340 -0.004 0.000 0.185 782 L C 1.031 177.634 176.870 -0.445 0.000 1.247 782 L CA 1.420 56.064 54.840 -0.328 0.000 0.848 782 L CB -0.738 41.119 42.059 -0.338 0.000 1.133 782 L HN 0.656 nan 8.230 nan 0.000 0.504 783 G N -0.870 107.736 108.800 -0.323 0.000 2.735 783 G HA2 0.132 4.090 3.960 -0.004 0.000 0.192 783 G HA3 0.132 4.090 3.960 -0.004 0.000 0.192 783 G C 0.814 175.622 174.900 -0.153 0.000 1.547 783 G CA 0.520 45.531 45.100 -0.148 0.000 1.080 783 G HN 0.496 nan 8.290 nan 0.000 0.569 784 S N -1.034 114.632 115.700 -0.057 0.000 2.603 784 S HA 0.166 4.634 4.470 -0.004 0.000 0.229 784 S C 0.772 175.345 174.600 -0.046 0.000 0.972 784 S CA 0.533 58.714 58.200 -0.031 0.000 0.935 784 S CB -0.083 63.130 63.200 0.022 0.000 0.769 784 S HN 0.340 nan 8.310 nan 0.000 0.536 785 K N 0.723 121.084 120.400 -0.064 0.000 2.208 785 K HA 0.540 4.858 4.320 -0.004 0.000 0.247 785 K C -0.915 175.641 176.600 -0.075 0.000 0.953 785 K CA -0.698 55.564 56.287 -0.043 0.000 0.837 785 K CB 1.642 34.137 32.500 -0.008 0.000 1.131 785 K HN 0.154 nan 8.250 nan 0.000 0.431 786 L N 2.285 123.463 121.223 -0.075 0.000 2.292 786 L HA 0.363 4.701 4.340 -0.004 0.000 0.284 786 L C -0.517 176.259 176.870 -0.157 0.000 1.065 786 L CA -0.944 53.795 54.840 -0.167 0.000 0.806 786 L CB 1.448 43.355 42.059 -0.254 0.000 1.175 786 L HN 0.219 nan 8.230 nan 0.000 0.431 787 V N 3.368 123.178 119.914 -0.175 0.000 2.448 787 V HA 0.289 4.407 4.120 -0.004 0.000 0.295 787 V C -0.811 175.185 176.094 -0.162 0.000 1.025 787 V CA -0.608 61.677 62.300 -0.026 0.000 0.859 787 V CB 1.459 33.352 31.823 0.117 0.000 0.988 787 V HN 0.387 nan 8.190 nan 0.000 0.431 788 Y N 3.629 123.942 120.300 0.022 0.000 2.425 788 Y HA 0.426 4.974 4.550 -0.004 0.000 0.347 788 Y C 0.531 176.403 175.900 -0.047 0.000 0.976 788 Y CA -0.344 57.717 58.100 -0.064 0.000 1.190 788 Y CB 1.128 39.527 38.460 -0.102 0.000 1.136 788 Y HN 0.393 nan 8.280 nan 0.000 0.517 789 V N 4.063 124.001 119.914 0.039 0.000 3.385 789 V HA 0.179 4.297 4.120 -0.004 0.000 0.301 789 V C 0.424 176.516 176.094 -0.003 0.000 1.082 789 V CA -0.207 62.146 62.300 0.088 0.000 1.085 789 V CB 0.861 32.697 31.823 0.020 0.000 1.152 789 V HN 0.897 nan 8.190 nan 0.000 0.465 790 H N -0.816 118.247 119.070 -0.012 0.000 4.959 790 H HA 0.358 4.912 4.556 -0.004 0.000 0.286 790 H C -0.621 174.686 175.328 -0.035 0.000 1.272 790 H CA -0.807 55.181 56.048 -0.100 0.000 0.338 790 H CB 0.398 30.065 29.762 -0.159 0.000 1.461 790 H HN 0.531 nan 8.280 nan 0.000 0.496 791 H N 1.475 120.697 119.070 0.252 0.000 2.732 791 H HA 0.044 4.598 4.556 -0.004 0.000 0.351 791 H C -0.088 175.348 175.328 0.181 0.000 1.090 791 H CA -0.346 55.799 56.048 0.162 0.000 1.431 791 H CB 1.105 30.916 29.762 0.082 0.000 1.447 791 H HN 0.145 nan 8.280 nan 0.000 0.582 792 L N 3.779 125.169 121.223 0.278 0.000 2.462 792 L HA -0.027 4.311 4.340 -0.004 0.000 0.272 792 L C 0.435 177.287 176.870 -0.030 0.000 1.166 792 L CA 0.396 55.223 54.840 -0.022 0.000 0.880 792 L CB -0.044 41.948 42.059 -0.111 0.000 1.142 792 L HN 0.587 nan 8.230 nan 0.000 0.473 793 L N 4.731 125.907 121.223 -0.079 0.000 2.168 793 L HA 0.418 4.756 4.340 -0.004 0.000 0.203 793 L C 1.142 177.980 176.870 -0.053 0.000 1.078 793 L CA 0.640 55.461 54.840 -0.033 0.000 0.780 793 L CB -0.439 41.623 42.059 0.005 0.000 0.939 793 L HN 0.855 nan 8.230 nan 0.000 0.451 794 G N -0.739 108.012 108.800 -0.082 0.000 2.576 794 G HA2 0.518 4.475 3.960 -0.004 0.000 0.290 794 G HA3 0.518 4.475 3.960 -0.004 0.000 0.290 794 G C -1.780 173.078 174.900 -0.071 0.000 1.442 794 G CA -0.524 44.544 45.100 -0.054 0.000 0.792 794 G HN -0.035 nan 8.290 nan 0.000 0.491 795 E N -0.576 119.602 120.200 -0.037 0.000 2.248 795 E HA 0.594 4.942 4.350 -0.004 0.000 0.267 795 E C 0.154 176.757 176.600 0.006 0.000 0.877 795 E CA -0.892 55.495 56.400 -0.022 0.000 0.759 795 E CB 2.592 32.276 29.700 -0.026 0.000 1.182 795 E HN 0.670 nan 8.360 nan 0.000 0.418 796 G N 0.512 109.329 108.800 0.028 0.000 2.857 796 G HA2 0.460 4.417 3.960 -0.004 0.000 0.217 796 G HA3 0.460 4.417 3.960 -0.004 0.000 0.217 796 G C 0.704 175.592 174.900 -0.021 0.000 1.357 796 G CA 0.013 45.133 45.100 0.033 0.000 1.033 796 G HN 0.500 nan 8.290 nan 0.000 0.571 797 A N -1.152 121.622 122.820 -0.077 0.000 1.908 797 A HA 0.113 4.430 4.320 -0.004 0.000 0.218 797 A C 1.899 179.214 177.584 -0.448 0.000 1.181 797 A CA 1.743 53.581 52.037 -0.333 0.000 0.627 797 A CB -0.451 18.221 19.000 -0.548 0.000 0.818 797 A HN 0.459 nan 8.150 nan 0.000 0.445 798 F N -1.737 118.238 119.950 0.041 0.000 2.653 798 F HA 0.549 5.074 4.527 -0.003 0.000 0.288 798 F C 1.168 177.000 175.800 0.053 0.000 1.121 798 F CA 0.356 58.383 58.000 0.045 0.000 1.384 798 F CB 0.217 39.249 39.000 0.054 0.000 1.115 798 F HN 0.262 nan 8.300 nan 0.000 0.599 799 A N -0.318 122.641 122.820 0.231 0.000 2.437 799 A HA 0.813 5.131 4.320 -0.004 0.000 0.292 799 A C -1.213 176.431 177.584 0.101 0.000 1.173 799 A CA -0.594 51.549 52.037 0.175 0.000 0.785 799 A CB 1.011 20.130 19.000 0.199 0.000 1.351 799 A HN 0.052 nan 8.150 nan 0.000 0.431 800 Q N -0.210 119.646 119.800 0.093 0.000 2.316 800 Q HA 0.602 4.939 4.340 -0.004 0.000 0.264 800 Q C -1.146 174.835 176.000 -0.031 0.000 0.987 800 Q CA -0.374 55.411 55.803 -0.031 0.000 0.852 800 Q CB 2.081 30.810 28.738 -0.015 0.000 1.287 800 Q HN 0.387 nan 8.270 nan 0.000 0.448 801 V N 3.928 123.742 119.914 -0.167 0.000 2.378 801 V HA 0.487 4.604 4.120 -0.004 0.000 0.288 801 V C -1.164 174.842 176.094 -0.148 0.000 1.016 801 V CA -0.727 61.562 62.300 -0.018 0.000 0.840 801 V CB 0.350 32.210 31.823 0.062 0.000 0.994 801 V HN 0.648 nan 8.190 nan 0.000 0.431 802 Y N 1.508 121.876 120.300 0.113 0.000 2.528 802 Y HA 0.545 5.093 4.550 -0.004 0.000 0.335 802 Y C 0.459 176.403 175.900 0.073 0.000 1.093 802 Y CA -1.128 57.031 58.100 0.099 0.000 1.134 802 Y CB 1.207 39.727 38.460 0.099 0.000 1.253 802 Y HN 0.542 nan 8.280 nan 0.000 0.478 803 E N 0.727 121.050 120.200 0.206 0.000 2.349 803 E HA 0.707 5.055 4.350 -0.004 0.000 0.265 803 E C -1.093 175.498 176.600 -0.016 0.000 1.064 803 E CA -0.374 56.037 56.400 0.019 0.000 0.886 803 E CB 0.908 30.585 29.700 -0.038 0.000 1.036 803 E HN 0.742 nan 8.360 nan 0.000 0.413 804 A N 1.661 124.293 122.820 -0.315 0.000 2.608 804 A HA 0.606 4.923 4.320 -0.004 0.000 0.292 804 A C -0.914 176.240 177.584 -0.718 0.000 1.066 804 A CA -0.639 51.211 52.037 -0.312 0.000 0.676 804 A CB 1.695 20.531 19.000 -0.273 0.000 1.277 804 A HN 0.598 nan 8.150 nan 0.000 0.413 805 T N -1.133 113.317 114.554 -0.175 0.000 2.865 805 T HA 0.709 5.057 4.350 -0.004 0.000 0.294 805 T C -0.175 174.713 174.700 0.312 0.000 1.119 805 T CA -0.706 61.386 62.100 -0.013 0.000 1.007 805 T CB 1.263 70.228 68.868 0.162 0.000 1.225 805 T HN 0.731 nan 8.240 nan 0.000 0.515 815 K N 0.020 120.448 120.400 0.047 0.000 2.438 815 K HA 0.175 4.493 4.320 -0.004 0.000 0.205 815 K C -0.355 176.276 176.600 0.051 0.000 1.033 815 K CA -0.302 56.012 56.287 0.045 0.000 1.089 815 K CB 0.313 32.827 32.500 0.023 0.000 0.857 815 K HN 0.540 nan 8.250 nan 0.000 0.522 816 Q N 2.062 121.906 119.800 0.073 0.000 2.308 816 Q HA -0.083 4.255 4.340 -0.004 0.000 0.313 816 Q C -0.697 175.376 176.000 0.121 0.000 1.075 816 Q CA 1.220 57.078 55.803 0.093 0.000 0.995 816 Q CB 0.627 29.432 28.738 0.111 0.000 1.107 816 Q HN 0.141 nan 8.270 nan 0.000 0.380 817 K N 3.571 123.988 120.400 0.029 0.000 2.205 817 K HA 0.369 4.687 4.320 -0.004 0.000 0.279 817 K C -0.172 176.456 176.600 0.046 0.000 1.027 817 K CA -0.156 56.072 56.287 -0.100 0.000 0.932 817 K CB 0.587 32.976 32.500 -0.185 0.000 1.032 817 K HN 0.357 nan 8.250 nan 0.000 0.466 818 F N -0.501 119.486 119.950 0.062 0.000 2.764 818 F HA 0.692 5.218 4.527 -0.002 0.000 0.347 818 F C -0.512 175.373 175.800 0.142 0.000 1.151 818 F CA -1.453 56.629 58.000 0.136 0.000 1.021 818 F CB 0.354 39.486 39.000 0.219 0.000 1.438 818 F HN 0.192 nan 8.300 nan 0.000 0.516 819 V N -0.144 120.044 119.914 0.458 0.000 2.864 819 V HA 0.712 4.830 4.120 -0.004 0.000 0.314 819 V C -1.236 175.134 176.094 0.461 0.000 1.073 819 V CA -1.093 61.403 62.300 0.327 0.000 0.956 819 V CB 1.774 33.741 31.823 0.241 0.000 1.023 819 V HN 0.862 nan 8.190 nan 0.000 0.435 820 L N 3.168 124.622 121.223 0.385 0.000 2.305 820 L HA 0.610 4.948 4.340 -0.004 0.000 0.284 820 L C -0.188 176.902 176.870 0.368 0.000 1.013 820 L CA -0.572 54.503 54.840 0.392 0.000 0.819 820 L CB 1.749 44.012 42.059 0.340 0.000 1.227 820 L HN 0.860 nan 8.230 nan 0.000 0.417 821 K N 3.546 124.150 120.400 0.340 0.000 2.263 821 K HA 0.549 4.867 4.320 -0.004 0.000 0.272 821 K C -1.368 175.383 176.600 0.252 0.000 1.033 821 K CA -0.463 56.002 56.287 0.295 0.000 0.884 821 K CB 1.417 34.111 32.500 0.324 0.000 1.107 821 K HN 0.367 nan 8.250 nan 0.000 0.460 822 V N 4.825 124.888 119.914 0.248 0.000 2.417 822 V HA 0.353 4.470 4.120 -0.004 0.000 0.291 822 V C -0.584 175.610 176.094 0.168 0.000 1.024 822 V CA -0.664 61.758 62.300 0.203 0.000 0.861 822 V CB 1.248 33.209 31.823 0.231 0.000 0.985 822 V HN 0.859 nan 8.190 nan 0.000 0.436 823 Q N 3.810 123.693 119.800 0.138 0.000 2.345 823 Q HA 0.625 4.962 4.340 -0.004 0.000 0.275 823 Q C -1.491 174.571 176.000 0.104 0.000 1.063 823 Q CA -0.873 55.009 55.803 0.131 0.000 0.819 823 Q CB 2.561 31.379 28.738 0.133 0.000 1.356 823 Q HN 0.699 nan 8.270 nan 0.000 0.418 824 K N 3.537 123.998 120.400 0.101 0.000 2.463 824 K HA 0.488 4.806 4.320 -0.004 0.000 0.255 824 K C -2.394 174.262 176.600 0.093 0.000 0.942 824 K CA -1.527 54.808 56.287 0.081 0.000 0.814 824 K CB 1.778 34.312 32.500 0.056 0.000 1.122 824 K HN 0.482 nan 8.250 nan 0.000 0.425 825 P HA 0.251 nan 4.420 nan 0.000 0.297 825 P C -0.850 176.496 177.300 0.077 0.000 1.303 825 P CA -0.796 62.345 63.100 0.069 0.000 0.753 825 P CB 0.371 32.103 31.700 0.053 0.000 1.281 826 A N 0.564 123.437 122.820 0.089 0.000 2.466 826 A HA 0.176 4.494 4.320 -0.004 0.000 0.238 826 A C 0.486 178.117 177.584 0.078 0.000 1.074 826 A CA 0.116 52.213 52.037 0.100 0.000 0.774 826 A CB -0.743 18.323 19.000 0.111 0.000 1.015 826 A HN 0.554 nan 8.150 nan 0.000 0.498 827 N N 1.616 120.361 118.700 0.076 0.000 2.813 827 N HA 0.257 4.994 4.740 -0.004 0.000 0.282 827 N C -2.088 173.482 175.510 0.101 0.000 1.748 827 N CA -1.743 51.358 53.050 0.085 0.000 0.860 827 N CB 0.910 39.433 38.487 0.059 0.000 1.204 827 N HN 0.277 nan 8.380 nan 0.000 0.490 828 P HA -0.152 nan 4.420 nan 0.000 0.219 828 P C 1.674 179.089 177.300 0.192 0.000 1.146 828 P CA 0.732 63.896 63.100 0.106 0.000 0.808 828 P CB 0.135 31.870 31.700 0.059 0.000 0.779 829 W N 2.172 123.492 121.300 0.033 0.000 2.333 829 W HA -0.192 4.467 4.660 -0.001 0.000 0.316 829 W C 2.088 178.671 176.519 0.106 0.000 1.215 829 W CA 1.942 59.326 57.345 0.065 0.000 1.278 829 W CB -0.505 28.970 29.460 0.025 0.000 1.154 829 W HN 0.056 nan 8.180 nan 0.000 0.486 830 E N -0.242 119.998 120.200 0.067 0.000 2.085 830 E HA -0.305 4.042 4.350 -0.004 0.000 0.194 830 E C 2.284 178.776 176.600 -0.180 0.000 0.994 830 E CA 1.813 58.164 56.400 -0.083 0.000 0.801 830 E CB -1.054 28.642 29.700 -0.005 0.000 0.743 830 E HN 0.283 nan 8.360 nan 0.000 0.453 831 F N -0.045 119.700 119.950 -0.343 0.000 2.095 831 F HA -0.285 4.241 4.527 -0.003 0.000 0.298 831 F C 2.256 177.981 175.800 -0.125 0.000 1.104 831 F CA 1.696 59.503 58.000 -0.321 0.000 1.232 831 F CB -0.266 38.607 39.000 -0.212 0.000 0.987 831 F HN 0.198 nan 8.300 nan 0.000 0.475 832 Y N 0.864 121.042 120.300 -0.203 0.000 2.128 832 Y HA -0.298 4.250 4.550 -0.004 0.000 0.284 832 Y C 2.157 177.812 175.900 -0.408 0.000 1.154 832 Y CA 1.848 59.780 58.100 -0.279 0.000 1.149 832 Y CB -0.474 37.800 38.460 -0.310 0.000 0.976 832 Y HN -0.015 nan 8.280 nan 0.000 0.505 833 I N 0.704 120.878 120.570 -0.660 0.000 2.163 833 I HA -0.258 3.910 4.170 -0.004 0.000 0.243 833 I C 2.739 178.594 176.117 -0.436 0.000 1.085 833 I CA 1.679 62.586 61.300 -0.654 0.000 1.347 833 I CB -2.067 35.616 38.000 -0.529 0.000 1.044 833 I HN 0.471 nan 8.210 nan 0.000 0.408 834 G N 0.576 109.238 108.800 -0.229 0.000 2.476 834 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.218 834 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.218 834 G C 1.676 176.442 174.900 -0.223 0.000 1.164 834 G CA 1.607 46.687 45.100 -0.033 0.000 0.768 834 G HN 0.346 nan 8.290 nan 0.000 0.560 835 T N 0.851 115.159 114.554 -0.411 0.000 2.652 835 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 835 T C 2.526 176.956 174.700 -0.451 0.000 1.039 835 T CA 1.536 63.346 62.100 -0.485 0.000 1.153 835 T CB -0.210 68.270 68.868 -0.646 0.000 0.863 835 T HN 0.155 nan 8.240 nan 0.000 0.428 836 Q N 0.598 120.054 119.800 -0.572 0.000 2.050 836 Q HA -0.013 4.325 4.340 -0.004 0.000 0.202 836 Q C 2.430 178.225 176.000 -0.341 0.000 0.980 836 Q CA 0.995 56.499 55.803 -0.498 0.000 0.840 836 Q CB -1.058 27.285 28.738 -0.658 0.000 0.898 836 Q HN 0.375 nan 8.270 nan 0.000 0.424 837 L N 0.266 121.289 121.223 -0.333 0.000 2.013 837 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 837 L C 2.046 178.767 176.870 -0.248 0.000 1.073 837 L CA 1.766 56.430 54.840 -0.294 0.000 0.753 837 L CB -0.513 41.342 42.059 -0.342 0.000 0.890 837 L HN 0.170 nan 8.230 nan 0.000 0.432 838 M N -0.985 118.483 119.600 -0.220 0.000 2.374 838 M HA -0.117 4.361 4.480 -0.004 0.000 0.264 838 M C 2.093 178.313 176.300 -0.133 0.000 1.067 838 M CA 1.214 56.425 55.300 -0.149 0.000 1.103 838 M CB -1.023 31.507 32.600 -0.117 0.000 1.402 838 M HN 0.400 nan 8.290 nan 0.000 0.444 839 E N -0.295 119.801 120.200 -0.173 0.000 2.112 839 E HA -0.093 4.254 4.350 -0.004 0.000 0.190 839 E C 2.081 178.609 176.600 -0.121 0.000 0.979 839 E CA 0.681 56.990 56.400 -0.151 0.000 0.814 839 E CB 0.078 29.662 29.700 -0.193 0.000 0.762 839 E HN 0.521 nan 8.360 nan 0.000 0.460 840 R N 0.240 120.659 120.500 -0.134 0.000 2.173 840 R HA 0.143 4.481 4.340 -0.004 0.000 0.208 840 R C 0.841 177.091 176.300 -0.084 0.000 1.035 840 R CA 0.016 56.053 56.100 -0.105 0.000 1.004 840 R CB 0.116 30.349 30.300 -0.113 0.000 0.917 840 R HN 0.042 nan 8.270 nan 0.000 0.462 841 L N 2.419 123.584 121.223 -0.096 0.000 2.426 841 L HA 0.056 4.394 4.340 -0.004 0.000 0.271 841 L C -0.015 176.838 176.870 -0.028 0.000 1.169 841 L CA -0.069 54.730 54.840 -0.068 0.000 0.836 841 L CB 0.612 42.625 42.059 -0.076 0.000 1.112 841 L HN -0.005 nan 8.230 nan 0.000 0.465 842 K N 4.154 124.549 120.400 -0.008 0.000 2.451 842 K HA 0.029 4.347 4.320 -0.004 0.000 0.280 842 K C -1.704 174.921 176.600 0.042 0.000 1.020 842 K CA -1.128 55.169 56.287 0.017 0.000 1.008 842 K CB 0.109 32.625 32.500 0.027 0.000 0.917 842 K HN 0.293 nan 8.250 nan 0.000 0.478 843 P HA -0.278 nan 4.420 nan 0.000 0.217 843 P C 1.260 178.631 177.300 0.117 0.000 1.151 843 P CA 1.446 64.588 63.100 0.069 0.000 0.849 843 P CB 0.114 31.848 31.700 0.057 0.000 0.787 844 S N -2.307 113.466 115.700 0.122 0.000 2.537 844 S HA -0.111 4.356 4.470 -0.004 0.000 0.240 844 S C 1.599 176.346 174.600 0.246 0.000 0.981 844 S CA 0.961 59.272 58.200 0.184 0.000 0.948 844 S CB -0.883 62.408 63.200 0.152 0.000 0.759 844 S HN -0.066 nan 8.310 nan 0.000 0.531 845 M N 0.338 120.019 119.600 0.135 0.000 2.567 845 M HA 0.239 4.717 4.480 -0.004 0.000 0.261 845 M C 2.031 178.305 176.300 -0.044 0.000 1.180 845 M CA 0.550 55.865 55.300 0.025 0.000 1.143 845 M CB -1.173 31.456 32.600 0.048 0.000 1.319 845 M HN 0.399 nan 8.290 nan 0.000 0.490 846 Q N 0.092 119.952 119.800 0.100 0.000 2.368 846 Q HA -0.199 4.138 4.340 -0.004 0.000 0.210 846 Q C 1.499 177.597 176.000 0.163 0.000 0.982 846 Q CA 1.646 57.553 55.803 0.174 0.000 0.884 846 Q CB -0.471 28.351 28.738 0.139 0.000 0.933 846 Q HN 0.771 nan 8.270 nan 0.000 0.460 847 H N -2.158 116.995 119.070 0.139 0.000 2.546 847 H HA 0.088 4.641 4.556 -0.005 0.000 0.277 847 H C 1.419 176.771 175.328 0.040 0.000 1.004 847 H CA 0.629 56.749 56.048 0.120 0.000 1.231 847 H CB -0.081 29.746 29.762 0.109 0.000 1.382 847 H HN 0.152 nan 8.280 nan 0.000 0.580 848 M N 0.115 119.416 119.600 -0.499 0.000 2.618 848 M HA 0.184 4.662 4.480 -0.004 0.000 0.240 848 M C -0.717 174.990 176.300 -0.989 0.000 1.123 848 M CA 0.458 55.313 55.300 -0.742 0.000 1.060 848 M CB 0.292 32.277 32.600 -1.024 0.000 1.535 848 M HN 0.153 nan 8.290 nan 0.000 0.507 849 F N -1.093 118.828 119.950 -0.049 0.000 2.664 849 F HA 0.509 5.033 4.527 -0.004 0.000 0.329 849 F C -0.210 175.597 175.800 0.012 0.000 1.090 849 F CA -1.300 56.655 58.000 -0.075 0.000 0.978 849 F CB 1.203 40.153 39.000 -0.083 0.000 1.378 849 F HN -0.250 nan 8.300 nan 0.000 0.495 850 M N 2.185 121.869 119.600 0.139 0.000 2.113 850 M HA 0.382 4.860 4.480 -0.004 0.000 0.352 850 M C -1.094 175.066 176.300 -0.233 0.000 1.170 850 M CA -0.445 54.889 55.300 0.056 0.000 1.053 850 M CB 0.922 33.493 32.600 -0.050 0.000 1.601 850 M HN 0.572 nan 8.290 nan 0.000 0.459 851 K N 4.106 124.366 120.400 -0.233 0.000 2.298 851 K HA 0.340 4.658 4.320 -0.004 0.000 0.280 851 K C -1.432 174.784 176.600 -0.640 0.000 1.032 851 K CA 0.077 56.143 56.287 -0.368 0.000 0.958 851 K CB 0.851 33.170 32.500 -0.302 0.000 0.978 851 K HN 0.527 nan 8.250 nan 0.000 0.472 852 F N 2.444 122.280 119.950 -0.191 0.000 2.420 852 F HA 0.200 4.724 4.527 -0.005 0.000 0.342 852 F C 0.534 176.338 175.800 0.007 0.000 1.113 852 F CA -0.490 57.486 58.000 -0.040 0.000 1.059 852 F CB 0.766 39.946 39.000 0.301 0.000 1.128 852 F HN 0.591 nan 8.300 nan 0.000 0.475 853 Y N 0.624 121.184 120.300 0.433 0.000 2.441 853 Y HA 0.130 4.677 4.550 -0.006 0.000 0.288 853 Y C 1.102 177.200 175.900 0.329 0.000 1.118 853 Y CA 0.153 58.419 58.100 0.278 0.000 1.215 853 Y CB 0.042 38.580 38.460 0.130 0.000 1.118 853 Y HN 0.506 nan 8.280 nan 0.000 0.547 854 S N -0.983 114.996 115.700 0.464 0.000 2.611 854 S HA 0.844 5.312 4.470 -0.004 0.000 0.268 854 S C -1.351 173.135 174.600 -0.190 0.000 1.156 854 S CA -0.573 57.785 58.200 0.264 0.000 0.817 854 S CB 1.554 64.940 63.200 0.309 0.000 1.122 854 S HN 0.275 nan 8.310 nan 0.000 0.466 855 A N 1.273 123.768 122.820 -0.541 0.000 2.374 855 A HA 0.758 5.076 4.320 -0.004 0.000 0.305 855 A C -1.158 176.192 177.584 -0.390 0.000 1.053 855 A CA -0.662 50.937 52.037 -0.730 0.000 0.726 855 A CB 0.948 18.972 19.000 -1.626 0.000 1.229 855 A HN 0.845 nan 8.150 nan 0.000 0.431 856 H N 3.282 122.353 119.070 0.002 0.000 2.718 856 H HA 0.365 4.919 4.556 -0.003 0.000 0.295 856 H C -1.067 174.264 175.328 0.006 0.000 1.051 856 H CA -0.169 55.939 56.048 0.100 0.000 1.260 856 H CB 1.039 30.988 29.762 0.311 0.000 1.403 856 H HN 0.498 nan 8.280 nan 0.000 0.488 857 L N 4.143 125.308 121.223 -0.098 0.000 2.275 857 L HA 0.367 4.704 4.340 -0.004 0.000 0.288 857 L C -0.358 176.432 176.870 -0.133 0.000 1.046 857 L CA -0.397 54.422 54.840 -0.035 0.000 0.805 857 L CB 0.512 42.523 42.059 -0.078 0.000 1.193 857 L HN 0.300 nan 8.230 nan 0.000 0.426 858 F N 0.078 120.130 119.950 0.171 0.000 2.671 858 F HA 0.332 4.858 4.527 -0.003 0.000 0.373 858 F C 1.403 177.267 175.800 0.107 0.000 1.122 858 F CA -0.636 57.473 58.000 0.182 0.000 1.082 858 F CB 0.917 40.010 39.000 0.154 0.000 1.399 858 F HN 0.408 nan 8.300 nan 0.000 0.509 859 Q N 0.321 120.310 119.800 0.315 0.000 2.224 859 Q HA -0.126 4.211 4.340 -0.004 0.000 0.203 859 Q C 0.648 176.729 176.000 0.136 0.000 0.970 859 Q CA 1.466 57.375 55.803 0.176 0.000 0.865 859 Q CB -0.148 28.677 28.738 0.146 0.000 0.922 859 Q HN 0.573 nan 8.270 nan 0.000 0.445 860 N N -1.379 117.409 118.700 0.147 0.000 2.184 860 N HA 0.196 4.934 4.740 -0.004 0.000 0.234 860 N C -0.070 175.498 175.510 0.097 0.000 1.282 860 N CA 0.579 53.685 53.050 0.093 0.000 0.877 860 N CB 1.299 39.819 38.487 0.055 0.000 1.184 860 N HN 0.102 nan 8.380 nan 0.000 0.510 861 G N -0.467 108.426 108.800 0.155 0.000 2.322 861 G HA2 0.444 4.402 3.960 -0.004 0.000 0.295 861 G HA3 0.444 4.402 3.960 -0.004 0.000 0.295 861 G C -1.986 173.074 174.900 0.267 0.000 1.369 861 G CA -0.196 44.995 45.100 0.151 0.000 0.821 861 G HN 0.524 nan 8.290 nan 0.000 0.536 862 S N -1.764 114.072 115.700 0.226 0.000 2.595 862 S HA 0.819 5.286 4.470 -0.004 0.000 0.281 862 S C -1.185 173.572 174.600 0.261 0.000 1.117 862 S CA -0.834 57.541 58.200 0.292 0.000 0.873 862 S CB 2.063 65.354 63.200 0.152 0.000 1.108 862 S HN 1.330 nan 8.310 nan 0.000 0.477 863 V N 2.259 122.377 119.914 0.340 0.000 2.444 863 V HA 0.461 4.579 4.120 -0.004 0.000 0.294 863 V C -0.676 175.552 176.094 0.223 0.000 1.022 863 V CA -0.613 61.855 62.300 0.280 0.000 0.850 863 V CB 1.064 33.081 31.823 0.323 0.000 0.992 863 V HN 0.842 nan 8.190 nan 0.000 0.426 864 L N 5.023 126.348 121.223 0.169 0.000 2.309 864 L HA 0.691 5.029 4.340 -0.004 0.000 0.282 864 L C -0.572 176.490 176.870 0.321 0.000 1.036 864 L CA -0.867 54.042 54.840 0.114 0.000 0.806 864 L CB 1.947 43.978 42.059 -0.047 0.000 1.220 864 L HN 0.340 nan 8.230 nan 0.000 0.429 865 V N 1.960 122.090 119.914 0.361 0.000 2.384 865 V HA 0.848 4.966 4.120 -0.004 0.000 0.287 865 V C 0.404 176.772 176.094 0.458 0.000 1.020 865 V CA -0.239 62.316 62.300 0.425 0.000 0.850 865 V CB 1.174 33.199 31.823 0.337 0.000 0.987 865 V HN 0.980 nan 8.190 nan 0.000 0.436 866 G N 3.086 112.141 108.800 0.425 0.000 2.749 866 G HA2 0.530 4.488 3.960 -0.004 0.000 0.300 866 G HA3 0.530 4.488 3.960 -0.004 0.000 0.300 866 G C -1.263 173.729 174.900 0.153 0.000 1.352 866 G CA -0.599 44.563 45.100 0.104 0.000 0.789 866 G HN 0.581 nan 8.290 nan 0.000 0.509 867 E N -0.664 119.466 120.200 -0.116 0.000 2.360 867 E HA 0.333 4.681 4.350 -0.004 0.000 0.269 867 E C -0.734 175.876 176.600 0.016 0.000 1.022 867 E CA -0.490 55.916 56.400 0.011 0.000 0.887 867 E CB 1.008 30.637 29.700 -0.118 0.000 0.990 867 E HN 0.343 nan 8.360 nan 0.000 0.426 868 L N 5.275 126.474 121.223 -0.040 0.000 2.307 868 L HA 0.334 4.672 4.340 -0.004 0.000 0.282 868 L C -1.706 174.983 176.870 -0.301 0.000 1.051 868 L CA -0.203 54.605 54.840 -0.052 0.000 0.804 868 L CB 0.611 42.665 42.059 -0.008 0.000 1.197 868 L HN 0.461 nan 8.230 nan 0.000 0.431 869 Y N 3.105 123.425 120.300 0.033 0.000 2.331 869 Y HA 0.349 4.896 4.550 -0.004 0.000 0.334 869 Y C 1.021 176.902 175.900 -0.032 0.000 0.960 869 Y CA -0.469 57.649 58.100 0.031 0.000 1.130 869 Y CB 2.104 40.588 38.460 0.041 0.000 1.164 869 Y HN 0.670 nan 8.280 nan 0.000 0.458 870 S N 1.127 116.828 115.700 0.002 0.000 2.535 870 S HA 0.028 4.496 4.470 -0.004 0.000 0.214 870 S C 0.209 174.465 174.600 -0.573 0.000 0.980 870 S CA 0.131 58.140 58.200 -0.318 0.000 0.907 870 S CB -0.040 62.853 63.200 -0.511 0.000 0.790 870 S HN 0.654 nan 8.310 nan 0.000 0.510 871 Y N 2.218 122.563 120.300 0.074 0.000 2.658 871 Y HA 0.460 5.007 4.550 -0.004 0.000 0.276 871 Y C 1.414 177.309 175.900 -0.009 0.000 1.167 871 Y CA -0.241 57.876 58.100 0.028 0.000 1.230 871 Y CB -0.137 38.341 38.460 0.030 0.000 1.144 871 Y HN 0.310 nan 8.280 nan 0.000 0.529 872 G N 0.173 109.005 108.800 0.053 0.000 2.782 872 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.228 872 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.228 872 G C -0.184 174.719 174.900 0.004 0.000 1.372 872 G CA -0.303 44.811 45.100 0.023 0.000 0.862 872 G HN 0.203 nan 8.290 nan 0.000 0.547 873 T N -0.754 113.797 114.554 -0.006 0.000 2.874 873 T HA 0.437 4.785 4.350 -0.004 0.000 0.281 873 T C 1.746 176.418 174.700 -0.046 0.000 0.994 873 T CA 0.400 62.490 62.100 -0.016 0.000 1.015 873 T CB 1.065 69.939 68.868 0.010 0.000 1.028 873 T HN 1.392 nan 8.240 nan 0.000 0.523 874 L N 3.847 125.031 121.223 -0.066 0.000 2.141 874 L HA 0.107 4.445 4.340 -0.004 0.000 0.209 874 L C 2.022 178.866 176.870 -0.044 0.000 1.094 874 L CA 1.591 56.354 54.840 -0.129 0.000 0.763 874 L CB -0.955 40.968 42.059 -0.228 0.000 0.908 874 L HN 0.698 nan 8.230 nan 0.000 0.437 875 L N 0.189 121.417 121.223 0.009 0.000 2.012 875 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 875 L C 2.302 179.184 176.870 0.020 0.000 1.073 875 L CA 2.241 57.102 54.840 0.035 0.000 0.748 875 L CB -1.114 40.991 42.059 0.077 0.000 0.891 875 L HN 0.524 nan 8.230 nan 0.000 0.431 876 N N -0.336 118.372 118.700 0.012 0.000 2.061 876 N HA -0.219 4.519 4.740 -0.004 0.000 0.193 876 N C 1.807 177.320 175.510 0.006 0.000 1.030 876 N CA 1.975 55.028 53.050 0.005 0.000 0.856 876 N CB -0.352 38.134 38.487 -0.001 0.000 1.023 876 N HN 0.511 nan 8.380 nan 0.000 0.424 877 A N 0.388 123.213 122.820 0.008 0.000 1.902 877 A HA -0.086 4.231 4.320 -0.004 0.000 0.217 877 A C 2.339 180.019 177.584 0.159 0.000 1.181 877 A CA 1.340 53.406 52.037 0.048 0.000 0.623 877 A CB -0.861 18.173 19.000 0.057 0.000 0.818 877 A HN 0.421 nan 8.150 nan 0.000 0.443 878 I N 0.182 120.823 120.570 0.118 0.000 2.151 878 I HA -0.323 3.845 4.170 -0.004 0.000 0.243 878 I C 2.162 178.338 176.117 0.097 0.000 1.080 878 I CA 1.460 62.829 61.300 0.114 0.000 1.339 878 I CB -0.511 37.497 38.000 0.014 0.000 1.039 878 I HN 0.297 nan 8.210 nan 0.000 0.409 879 N N 0.783 119.508 118.700 0.041 0.000 2.149 879 N HA -0.141 4.597 4.740 -0.004 0.000 0.188 879 N C 1.891 177.405 175.510 0.006 0.000 1.019 879 N CA 1.273 54.333 53.050 0.016 0.000 0.857 879 N CB -0.404 38.084 38.487 0.001 0.000 0.997 879 N HN 0.344 nan 8.380 nan 0.000 0.426 880 L N -0.744 120.467 121.223 -0.019 0.000 2.131 880 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 880 L C 1.855 178.637 176.870 -0.146 0.000 1.092 880 L CA 0.994 55.769 54.840 -0.109 0.000 0.759 880 L CB -0.457 41.490 42.059 -0.187 0.000 0.903 880 L HN 0.151 nan 8.230 nan 0.000 0.435 881 Y N 0.363 120.648 120.300 -0.025 0.000 2.220 881 Y HA -0.178 4.369 4.550 -0.004 0.000 0.291 881 Y C 2.546 178.424 175.900 -0.036 0.000 1.129 881 Y CA 1.096 59.177 58.100 -0.032 0.000 1.161 881 Y CB -0.282 38.153 38.460 -0.042 0.000 0.997 881 Y HN 0.014 nan 8.280 nan 0.000 0.522 882 K N -0.054 120.410 120.400 0.107 0.000 2.173 882 K HA -0.207 4.111 4.320 -0.004 0.000 0.207 882 K C 0.616 177.228 176.600 0.021 0.000 1.046 882 K CA 1.613 57.925 56.287 0.042 0.000 0.929 882 K CB -0.272 32.237 32.500 0.016 0.000 0.720 882 K HN 0.179 nan 8.250 nan 0.000 0.453 883 N N 0.993 119.696 118.700 0.005 0.000 2.466 883 N HA -0.000 4.738 4.740 -0.004 0.000 0.251 883 N C -0.785 174.715 175.510 -0.017 0.000 1.164 883 N CA 0.200 53.244 53.050 -0.011 0.000 0.888 883 N CB 0.508 38.981 38.487 -0.023 0.000 1.177 883 N HN 0.255 nan 8.380 nan 0.000 0.498 884 T N -4.914 109.641 114.554 0.003 0.000 2.887 884 T HA 0.454 4.802 4.350 -0.004 0.000 0.292 884 T C -2.049 172.662 174.700 0.019 0.000 1.087 884 T CA -1.740 60.362 62.100 0.004 0.000 1.009 884 T CB 2.035 70.906 68.868 0.005 0.000 1.203 884 T HN -0.318 nan 8.240 nan 0.000 0.518 885 P HA -0.078 nan 4.420 nan 0.000 0.218 885 P C 1.383 178.695 177.300 0.020 0.000 1.148 885 P CA 0.995 64.104 63.100 0.014 0.000 0.822 885 P CB 0.090 31.796 31.700 0.010 0.000 0.784 886 E N -0.619 119.605 120.200 0.039 0.000 2.435 886 E HA -0.120 4.228 4.350 -0.004 0.000 0.195 886 E C 0.923 177.540 176.600 0.028 0.000 1.029 886 E CA 0.648 57.069 56.400 0.035 0.000 0.865 886 E CB -0.112 29.620 29.700 0.053 0.000 0.833 886 E HN -0.180 nan 8.360 nan 0.000 0.510 887 K N -0.589 119.843 120.400 0.053 0.000 3.870 887 K HA -0.218 4.100 4.320 -0.004 0.000 0.370 887 K C 0.170 176.783 176.600 0.022 0.000 0.607 887 K CA 1.800 58.107 56.287 0.033 0.000 1.617 887 K CB -1.668 30.828 32.500 -0.006 0.000 1.221 887 K HN 0.408 nan 8.250 nan 0.000 0.485 888 V N -2.438 117.448 119.914 -0.047 0.000 2.962 888 V HA 0.602 4.720 4.120 -0.004 0.000 0.313 888 V C 0.504 176.342 176.094 -0.427 0.000 1.099 888 V CA -0.660 61.527 62.300 -0.187 0.000 0.971 888 V CB 1.885 33.559 31.823 -0.247 0.000 1.028 888 V HN 0.286 nan 8.190 nan 0.000 0.430 889 M N 3.610 122.751 119.600 -0.765 0.000 2.250 889 M HA 0.306 4.783 4.480 -0.004 0.000 0.337 889 M C -2.226 173.718 176.300 -0.592 0.000 1.161 889 M CA -0.557 54.051 55.300 -1.152 0.000 1.088 889 M CB 0.825 32.955 32.600 -0.784 0.000 1.639 889 M HN 0.605 nan 8.290 nan 0.000 0.447 890 P HA 0.032 nan 4.420 nan 0.000 0.272 890 P C -0.205 176.889 177.300 -0.344 0.000 1.223 890 P CA -0.236 62.675 63.100 -0.315 0.000 0.784 890 P CB 0.479 32.036 31.700 -0.239 0.000 0.923 891 Q N 1.433 121.033 119.800 -0.333 0.000 2.181 891 Q HA -0.109 4.229 4.340 -0.004 0.000 0.205 891 Q C 2.194 177.809 176.000 -0.641 0.000 0.980 891 Q CA 2.162 57.755 55.803 -0.350 0.000 0.862 891 Q CB -1.152 27.505 28.738 -0.136 0.000 0.905 891 Q HN 0.739 nan 8.270 nan 0.000 0.429 892 G N 0.755 108.955 108.800 -0.999 0.000 2.421 892 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.216 892 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.216 892 G C 1.570 176.277 174.900 -0.322 0.000 1.171 892 G CA 0.572 45.158 45.100 -0.856 0.000 0.775 892 G HN 0.286 nan 8.290 nan 0.000 0.543 893 L N 0.112 121.122 121.223 -0.356 0.000 2.046 893 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 893 L C 2.996 179.588 176.870 -0.463 0.000 1.077 893 L CA 0.502 55.057 54.840 -0.475 0.000 0.747 893 L CB -0.396 41.416 42.059 -0.412 0.000 0.896 893 L HN 0.104 nan 8.230 nan 0.000 0.432 894 V N -0.107 119.648 119.914 -0.265 0.000 2.323 894 V HA -0.248 3.870 4.120 -0.004 0.000 0.244 894 V C 2.266 178.360 176.094 0.000 0.000 1.041 894 V CA 1.699 63.932 62.300 -0.112 0.000 1.025 894 V CB -0.260 31.482 31.823 -0.135 0.000 0.656 894 V HN 0.304 nan 8.190 nan 0.000 0.451 895 I N 0.097 120.680 120.570 0.023 0.000 2.286 895 I HA -0.240 3.928 4.170 -0.004 0.000 0.248 895 I C 2.692 178.791 176.117 -0.031 0.000 1.115 895 I CA 1.769 63.088 61.300 0.031 0.000 1.392 895 I CB -0.420 37.593 38.000 0.021 0.000 1.065 895 I HN 0.340 nan 8.210 nan 0.000 0.418 896 S N 0.798 116.458 115.700 -0.066 0.000 2.355 896 S HA -0.143 4.325 4.470 -0.004 0.000 0.222 896 S C 2.030 176.575 174.600 -0.091 0.000 1.031 896 S CA 1.228 59.315 58.200 -0.188 0.000 0.993 896 S CB -0.259 62.820 63.200 -0.202 0.000 0.859 896 S HN 0.269 nan 8.310 nan 0.000 0.453 897 F N 2.350 122.260 119.950 -0.066 0.000 2.095 897 F HA 0.039 4.564 4.527 -0.004 0.000 0.298 897 F C 2.801 178.518 175.800 -0.139 0.000 1.104 897 F CA 0.458 58.389 58.000 -0.115 0.000 1.232 897 F CB -1.559 37.343 39.000 -0.164 0.000 0.987 897 F HN 0.300 nan 8.300 nan 0.000 0.475 898 A N 0.004 122.862 122.820 0.064 0.000 1.892 898 A HA -0.263 4.055 4.320 -0.004 0.000 0.218 898 A C 2.326 179.922 177.584 0.020 0.000 1.188 898 A CA 2.181 54.218 52.037 0.001 0.000 0.631 898 A CB -0.880 18.092 19.000 -0.046 0.000 0.822 898 A HN 0.377 nan 8.150 nan 0.000 0.447 899 M N -1.822 117.768 119.600 -0.017 0.000 2.117 899 M HA -0.153 4.325 4.480 -0.004 0.000 0.262 899 M C 2.364 178.683 176.300 0.032 0.000 1.065 899 M CA 1.958 57.245 55.300 -0.021 0.000 1.114 899 M CB -0.294 32.231 32.600 -0.125 0.000 1.361 899 M HN 0.389 nan 8.290 nan 0.000 0.408 900 R N 0.881 121.403 120.500 0.038 0.000 2.081 900 R HA -0.057 4.280 4.340 -0.004 0.000 0.235 900 R C 1.812 178.187 176.300 0.126 0.000 1.131 900 R CA 1.876 58.035 56.100 0.098 0.000 0.960 900 R CB -0.510 29.858 30.300 0.114 0.000 0.856 900 R HN 0.356 nan 8.270 nan 0.000 0.436 901 M N -0.223 119.426 119.600 0.080 0.000 2.086 901 M HA -0.166 4.312 4.480 -0.004 0.000 0.261 901 M C 2.129 178.489 176.300 0.100 0.000 1.067 901 M CA 1.718 57.079 55.300 0.101 0.000 1.116 901 M CB -0.414 32.194 32.600 0.013 0.000 1.348 901 M HN 0.130 nan 8.290 nan 0.000 0.407 902 L N -1.328 119.958 121.223 0.104 0.000 2.043 902 L HA -0.274 4.064 4.340 -0.004 0.000 0.212 902 L C 2.621 179.544 176.870 0.088 0.000 1.075 902 L CA 1.568 56.460 54.840 0.086 0.000 0.752 902 L CB -0.897 41.240 42.059 0.131 0.000 0.891 902 L HN 0.266 nan 8.230 nan 0.000 0.432 903 Y N 0.190 120.485 120.300 -0.008 0.000 2.200 903 Y HA -0.229 4.319 4.550 -0.004 0.000 0.290 903 Y C 2.594 178.491 175.900 -0.005 0.000 1.137 903 Y CA 1.430 59.524 58.100 -0.010 0.000 1.163 903 Y CB -0.184 38.269 38.460 -0.013 0.000 0.988 903 Y HN 0.039 nan 8.280 nan 0.000 0.518 904 M N -0.240 119.368 119.600 0.013 0.000 2.080 904 M HA -0.200 4.277 4.480 -0.004 0.000 0.260 904 M C 2.219 178.525 176.300 0.011 0.000 1.068 904 M CA 2.483 57.774 55.300 -0.015 0.000 1.109 904 M CB -0.551 32.054 32.600 0.008 0.000 1.342 904 M HN 0.451 nan 8.290 nan 0.000 0.405 905 I N -2.225 118.292 120.570 -0.089 0.000 2.546 905 I HA -0.128 4.039 4.170 -0.004 0.000 0.255 905 I C 2.114 177.969 176.117 -0.437 0.000 1.163 905 I CA 1.325 62.445 61.300 -0.300 0.000 1.457 905 I CB -0.710 37.028 38.000 -0.437 0.000 1.092 905 I HN 0.316 nan 8.210 nan 0.000 0.434 906 E N 1.105 121.141 120.200 -0.274 0.000 2.097 906 E HA -0.277 4.071 4.350 -0.004 0.000 0.196 906 E C 2.177 178.679 176.600 -0.162 0.000 1.000 906 E CA 1.727 58.015 56.400 -0.187 0.000 0.804 906 E CB 0.022 29.645 29.700 -0.127 0.000 0.740 906 E HN 0.581 nan 8.360 nan 0.000 0.454 907 Q N 0.018 119.700 119.800 -0.197 0.000 2.079 907 Q HA -0.097 4.241 4.340 -0.004 0.000 0.200 907 Q C 2.475 178.424 176.000 -0.084 0.000 0.974 907 Q CA 1.099 56.818 55.803 -0.140 0.000 0.840 907 Q CB -0.476 28.189 28.738 -0.122 0.000 0.898 907 Q HN 0.271 nan 8.270 nan 0.000 0.430 908 V N 1.066 120.937 119.914 -0.071 0.000 2.255 908 V HA -0.292 3.826 4.120 -0.004 0.000 0.247 908 V C 2.114 178.277 176.094 0.116 0.000 1.051 908 V CA 2.137 64.407 62.300 -0.049 0.000 1.018 908 V CB -0.829 30.994 31.823 -0.001 0.000 0.641 908 V HN 0.476 nan 8.190 nan 0.000 0.445 909 H N -0.570 118.523 119.070 0.037 0.000 2.421 909 H HA -0.160 4.393 4.556 -0.004 0.000 0.298 909 H C 1.933 177.223 175.328 -0.063 0.000 1.087 909 H CA 1.214 57.276 56.048 0.024 0.000 1.330 909 H CB 0.046 29.736 29.762 -0.120 0.000 1.388 909 H HN 0.437 nan 8.280 nan 0.000 0.526 910 D N -0.514 119.917 120.400 0.052 0.000 2.371 910 D HA -0.059 4.579 4.640 -0.004 0.000 0.221 910 D C 1.127 177.430 176.300 0.004 0.000 0.986 910 D CA 0.458 54.458 54.000 0.000 0.000 0.899 910 D CB -0.011 40.775 40.800 -0.024 0.000 0.902 910 D HN 0.367 nan 8.370 nan 0.000 0.530 911 C N 0.165 119.475 119.300 0.016 0.000 2.697 911 C HA 0.157 4.614 4.460 -0.004 0.000 0.267 911 C C 0.595 175.618 174.990 0.055 0.000 1.278 911 C CA -0.391 58.625 59.018 -0.003 0.000 1.708 911 C CB -1.055 26.645 27.740 -0.066 0.000 1.860 911 C HN 0.366 nan 8.230 nan 0.000 0.589 912 E N 0.135 120.419 120.200 0.140 0.000 2.416 912 E HA -0.192 4.155 4.350 -0.004 0.000 0.249 912 E C -0.486 176.270 176.600 0.260 0.000 1.124 912 E CA 0.353 56.907 56.400 0.257 0.000 0.732 912 E CB -1.181 28.622 29.700 0.171 0.000 1.286 912 E HN 0.678 nan 8.360 nan 0.000 0.394 913 I N 0.655 121.396 120.570 0.286 0.000 2.689 913 I HA 0.477 4.645 4.170 -0.004 0.000 0.299 913 I C 0.143 176.488 176.117 0.380 0.000 1.059 913 I CA -1.003 60.436 61.300 0.231 0.000 1.055 913 I CB 1.802 39.849 38.000 0.078 0.000 1.243 913 I HN -0.030 nan 8.210 nan 0.000 0.425 914 I N 4.394 125.150 120.570 0.310 0.000 2.378 914 I HA 0.199 4.367 4.170 -0.004 0.000 0.291 914 I C 1.136 177.472 176.117 0.365 0.000 0.992 914 I CA -0.501 61.025 61.300 0.376 0.000 1.154 914 I CB 1.551 39.701 38.000 0.250 0.000 1.315 914 I HN 0.695 nan 8.210 nan 0.000 0.448 915 H N 5.676 124.937 119.070 0.319 0.000 2.353 915 H HA -0.119 4.435 4.556 -0.004 0.000 0.300 915 H C 1.610 177.098 175.328 0.266 0.000 1.090 915 H CA 2.209 58.393 56.048 0.226 0.000 1.327 915 H CB 0.484 30.336 29.762 0.150 0.000 1.383 915 H HN 0.918 nan 8.280 nan 0.000 0.508 916 G N 0.400 109.471 108.800 0.451 0.000 2.234 916 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.260 916 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.260 916 G C 0.382 175.483 174.900 0.335 0.000 0.987 916 G CA 0.775 46.138 45.100 0.438 0.000 0.625 916 G HN 0.588 nan 8.290 nan 0.000 0.532 917 D N -0.104 120.564 120.400 0.446 0.000 3.118 917 D HA 0.241 4.878 4.640 -0.004 0.000 0.352 917 D C 0.370 176.792 176.300 0.205 0.000 1.498 917 D CA -0.501 53.660 54.000 0.269 0.000 0.759 917 D CB -0.435 40.492 40.800 0.212 0.000 1.251 917 D HN 0.348 nan 8.370 nan 0.000 0.504 918 I N 2.520 123.172 120.570 0.136 0.000 2.421 918 I HA 0.160 4.328 4.170 -0.004 0.000 0.291 918 I C 0.511 176.669 176.117 0.068 0.000 1.089 918 I CA 0.366 61.637 61.300 -0.047 0.000 1.354 918 I CB 0.166 38.182 38.000 0.026 0.000 1.413 918 I HN 0.073 nan 8.210 nan 0.000 0.513 919 K N 5.778 126.217 120.400 0.066 0.000 2.571 919 K HA 0.511 4.829 4.320 -0.004 0.000 0.289 919 K C -2.850 173.880 176.600 0.217 0.000 1.028 919 K CA -1.451 54.899 56.287 0.105 0.000 0.895 919 K CB 1.311 33.755 32.500 -0.092 0.000 1.534 919 K HN -0.137 nan 8.250 nan 0.000 0.421 920 P HA -0.230 nan 4.420 nan 0.000 0.216 920 P C 0.407 177.806 177.300 0.164 0.000 1.153 920 P CA 1.880 65.096 63.100 0.192 0.000 0.858 920 P CB -0.106 31.694 31.700 0.166 0.000 0.789 921 D N -2.333 118.131 120.400 0.106 0.000 2.363 921 D HA -0.075 4.562 4.640 -0.004 0.000 0.226 921 D C 0.795 177.117 176.300 0.037 0.000 1.020 921 D CA 0.628 54.668 54.000 0.067 0.000 0.892 921 D CB -1.031 39.804 40.800 0.058 0.000 0.900 921 D HN 0.114 nan 8.370 nan 0.000 0.531 922 N N -0.557 118.149 118.700 0.010 0.000 2.230 922 N HA 0.114 4.852 4.740 -0.004 0.000 0.202 922 N C -0.753 174.589 175.510 -0.280 0.000 1.119 922 N CA -0.140 52.848 53.050 -0.102 0.000 0.851 922 N CB 0.182 38.598 38.487 -0.117 0.000 0.990 922 N HN 0.155 nan 8.380 nan 0.000 0.497 923 F N 0.767 120.643 119.950 -0.124 0.000 2.422 923 F HA 0.507 5.031 4.527 -0.004 0.000 0.333 923 F C 0.514 176.192 175.800 -0.204 0.000 1.095 923 F CA -0.601 57.280 58.000 -0.198 0.000 1.038 923 F CB 1.603 40.456 39.000 -0.245 0.000 1.156 923 F HN -0.268 nan 8.300 nan 0.000 0.483 924 I N 3.679 124.201 120.570 -0.080 0.000 2.769 924 I HA 0.381 4.548 4.170 -0.004 0.000 0.298 924 I C -0.934 175.097 176.117 -0.144 0.000 1.128 924 I CA -0.686 60.545 61.300 -0.116 0.000 1.031 924 I CB 2.333 40.240 38.000 -0.155 0.000 1.235 924 I HN 0.409 nan 8.210 nan 0.000 0.423 925 L N 3.795 124.981 121.223 -0.062 0.000 2.322 925 L HA 0.698 5.035 4.340 -0.004 0.000 0.281 925 L C 0.400 177.404 176.870 0.223 0.000 1.014 925 L CA -0.318 54.504 54.840 -0.030 0.000 0.815 925 L CB 2.030 43.974 42.059 -0.191 0.000 1.247 925 L HN 0.725 nan 8.230 nan 0.000 0.421 926 G N 0.600 109.619 108.800 0.365 0.000 2.932 926 G HA2 0.208 4.166 3.960 -0.004 0.000 0.283 926 G HA3 0.208 4.166 3.960 -0.004 0.000 0.283 926 G C 0.469 175.686 174.900 0.529 0.000 1.336 926 G CA -0.495 44.913 45.100 0.514 0.000 1.056 926 G HN 0.658 nan 8.290 nan 0.000 0.522 927 N N -0.657 118.325 118.700 0.470 0.000 2.459 927 N HA -0.021 4.716 4.740 -0.004 0.000 0.181 927 N C 1.928 177.592 175.510 0.258 0.000 1.046 927 N CA 1.226 54.516 53.050 0.399 0.000 0.904 927 N CB -0.641 38.061 38.487 0.358 0.000 0.964 927 N HN 0.556 nan 8.380 nan 0.000 0.444 928 G N -0.652 108.303 108.800 0.258 0.000 2.537 928 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.220 928 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.220 928 G C 0.994 176.020 174.900 0.210 0.000 1.111 928 G CA 0.336 45.557 45.100 0.202 0.000 0.748 928 G HN 0.382 nan 8.290 nan 0.000 0.564 929 F N 0.294 120.310 119.950 0.110 0.000 2.387 929 F HA 0.290 4.814 4.527 -0.004 0.000 0.294 929 F C 2.301 178.106 175.800 0.009 0.000 1.093 929 F CA 0.383 58.429 58.000 0.076 0.000 1.420 929 F CB 0.119 39.179 39.000 0.099 0.000 1.086 929 F HN 0.041 nan 8.300 nan 0.000 0.531 930 L N -0.096 121.168 121.223 0.068 0.000 2.109 930 L HA -0.090 4.248 4.340 -0.004 0.000 0.207 930 L C 0.099 176.929 176.870 -0.067 0.000 1.086 930 L CA 0.995 55.808 54.840 -0.044 0.000 0.760 930 L CB -0.448 41.596 42.059 -0.024 0.000 0.910 930 L HN 0.011 nan 8.230 nan 0.000 0.437 931 E N 0.448 120.632 120.200 -0.026 0.000 2.063 931 E HA 0.350 4.698 4.350 -0.004 0.000 0.265 931 E C -0.592 175.979 176.600 -0.048 0.000 0.919 931 E CA -0.442 55.942 56.400 -0.026 0.000 0.756 931 E CB 0.690 30.395 29.700 0.009 0.000 1.120 931 E HN 0.070 nan 8.360 nan 0.000 0.414 940 A N 2.075 125.029 122.820 0.224 0.000 1.971 940 A HA 0.169 4.486 4.320 -0.004 0.000 0.222 940 A C 2.019 179.766 177.584 0.271 0.000 1.182 940 A CA 2.043 54.193 52.037 0.188 0.000 0.649 940 A CB -1.450 17.595 19.000 0.075 0.000 0.818 940 A HN 1.214 nan 8.150 nan 0.000 0.458 941 G N -1.665 107.374 108.800 0.399 0.000 3.262 941 G HA2 0.393 4.350 3.960 -0.004 0.000 0.228 941 G HA3 0.393 4.350 3.960 -0.004 0.000 0.228 941 G C 0.142 175.212 174.900 0.283 0.000 1.197 941 G CA -0.114 45.230 45.100 0.406 0.000 0.819 941 G HN 0.390 nan 8.290 nan 0.000 0.531 942 L N 1.581 122.925 121.223 0.203 0.000 2.292 942 L HA 0.744 5.082 4.340 -0.004 0.000 0.284 942 L C 0.047 176.861 176.870 -0.094 0.000 1.065 942 L CA -0.450 54.397 54.840 0.013 0.000 0.806 942 L CB 1.283 43.336 42.059 -0.010 0.000 1.175 942 L HN 0.032 nan 8.230 nan 0.000 0.431 943 A N 5.096 127.753 122.820 -0.271 0.000 2.365 943 A HA 0.680 4.998 4.320 -0.004 0.000 0.318 943 A C -1.509 175.847 177.584 -0.380 0.000 1.091 943 A CA -0.623 51.126 52.037 -0.481 0.000 0.763 943 A CB 1.323 19.611 19.000 -1.188 0.000 1.248 943 A HN 0.681 nan 8.150 nan 0.000 0.442 944 L N 3.703 124.698 121.223 -0.379 0.000 2.272 944 L HA 0.740 5.078 4.340 -0.004 0.000 0.289 944 L C -0.524 176.256 176.870 -0.150 0.000 1.032 944 L CA -0.317 54.276 54.840 -0.411 0.000 0.810 944 L CB 0.489 42.319 42.059 -0.382 0.000 1.205 944 L HN 0.689 nan 8.230 nan 0.000 0.422 945 I N 1.255 121.733 120.570 -0.153 0.000 3.264 945 I HA 0.769 4.936 4.170 -0.004 0.000 0.309 945 I C -0.540 175.687 176.117 0.184 0.000 1.099 945 I CA -0.728 60.583 61.300 0.018 0.000 0.989 945 I CB 1.243 39.225 38.000 -0.031 0.000 1.250 945 I HN 0.625 nan 8.210 nan 0.000 0.478 946 D N 0.962 121.478 120.400 0.193 0.000 3.975 946 D HA -0.122 4.516 4.640 -0.004 0.000 0.251 946 D C -0.700 175.655 176.300 0.092 0.000 1.046 946 D CA 0.487 54.610 54.000 0.204 0.000 1.135 946 D CB -0.600 40.316 40.800 0.194 0.000 0.911 946 D HN 0.741 nan 8.370 nan 0.000 0.415 947 L N 1.640 122.922 121.223 0.099 0.000 2.741 947 L HA 0.340 4.677 4.340 -0.004 0.000 0.237 947 L C 2.418 179.322 176.870 0.058 0.000 1.178 947 L CA 0.292 55.102 54.840 -0.049 0.000 0.973 947 L CB 0.377 42.445 42.059 0.015 0.000 1.255 947 L HN 0.412 nan 8.230 nan 0.000 0.498 948 G N -0.235 108.638 108.800 0.121 0.000 2.443 948 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.219 948 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.219 948 G C 1.295 176.350 174.900 0.260 0.000 1.131 948 G CA 0.392 45.602 45.100 0.183 0.000 0.775 948 G HN 0.299 nan 8.290 nan 0.000 0.547 949 Q N 0.632 120.552 119.800 0.201 0.000 2.198 949 Q HA 0.236 4.573 4.340 -0.004 0.000 0.209 949 Q C 0.515 176.804 176.000 0.481 0.000 0.848 949 Q CA -0.114 55.849 55.803 0.266 0.000 0.974 949 Q CB 0.611 29.362 28.738 0.022 0.000 1.115 949 Q HN 0.289 nan 8.270 nan 0.000 0.494 950 S N 0.933 116.870 115.700 0.395 0.000 2.593 950 S HA 0.427 4.895 4.470 -0.004 0.000 0.269 950 S C 0.375 175.320 174.600 0.574 0.000 1.334 950 S CA -0.165 58.241 58.200 0.343 0.000 1.015 950 S CB 0.701 63.952 63.200 0.084 0.000 0.912 950 S HN 0.187 nan 8.310 nan 0.000 0.541 951 I N 1.593 122.411 120.570 0.413 0.000 2.466 951 I HA 0.255 4.423 4.170 -0.004 0.000 0.289 951 I C -0.828 175.481 176.117 0.319 0.000 1.026 951 I CA -0.589 60.963 61.300 0.421 0.000 1.078 951 I CB 1.868 40.020 38.000 0.254 0.000 1.249 951 I HN 0.421 nan 8.210 nan 0.000 0.429 952 D N 7.050 127.639 120.400 0.314 0.000 2.380 952 D HA 0.243 4.881 4.640 -0.004 0.000 0.230 952 D C 0.730 177.124 176.300 0.156 0.000 1.154 952 D CA -0.315 53.789 54.000 0.174 0.000 0.859 952 D CB 1.061 41.951 40.800 0.151 0.000 1.045 952 D HN 0.341 nan 8.370 nan 0.000 0.495 953 M N 2.810 122.534 119.600 0.207 0.000 2.686 953 M HA -0.017 4.460 4.480 -0.004 0.000 0.246 953 M C 1.172 177.565 176.300 0.156 0.000 1.096 953 M CA 0.630 56.089 55.300 0.265 0.000 1.076 953 M CB -0.315 32.412 32.600 0.210 0.000 1.504 953 M HN 0.327 nan 8.290 nan 0.000 0.524 954 K N 0.156 120.597 120.400 0.068 0.000 2.418 954 K HA 0.139 4.456 4.320 -0.004 0.000 0.195 954 K C 1.384 177.949 176.600 -0.058 0.000 1.035 954 K CA 0.325 56.624 56.287 0.021 0.000 1.003 954 K CB 0.215 32.727 32.500 0.018 0.000 0.793 954 K HN 0.317 nan 8.250 nan 0.000 0.494 955 L N 0.893 122.001 121.223 -0.193 0.000 2.627 955 L HA 0.181 4.519 4.340 -0.004 0.000 0.232 955 L C -0.458 176.102 176.870 -0.516 0.000 1.150 955 L CA 0.009 54.624 54.840 -0.375 0.000 0.917 955 L CB 0.012 41.784 42.059 -0.477 0.000 1.104 955 L HN -0.023 nan 8.230 nan 0.000 0.445 956 F N -1.021 118.915 119.950 -0.024 0.000 2.599 956 F HA 0.520 5.045 4.527 -0.003 0.000 0.311 956 F C -2.146 173.562 175.800 -0.153 0.000 1.076 956 F CA -3.310 54.638 58.000 -0.086 0.000 0.937 956 F CB 0.548 39.518 39.000 -0.050 0.000 1.282 956 F HN -0.280 nan 8.300 nan 0.000 0.460 957 P HA 0.009 nan 4.420 nan 0.000 0.266 957 P C -0.587 176.672 177.300 -0.068 0.000 1.193 957 P CA -0.237 62.683 63.100 -0.300 0.000 0.770 957 P CB 0.443 31.474 31.700 -1.114 0.000 0.836 958 K N 1.908 122.307 120.400 -0.003 0.000 2.447 958 K HA 0.226 4.543 4.320 -0.004 0.000 0.281 958 K C 1.404 178.073 176.600 0.115 0.000 1.031 958 K CA 1.164 57.489 56.287 0.063 0.000 1.019 958 K CB -0.389 32.151 32.500 0.067 0.000 0.918 958 K HN 0.869 nan 8.250 nan 0.000 0.476 959 G N 2.450 111.280 108.800 0.051 0.000 2.159 959 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.227 959 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.227 959 G C 0.262 175.123 174.900 -0.064 0.000 0.986 959 G CA 0.133 45.245 45.100 0.020 0.000 0.651 959 G HN 0.547 nan 8.290 nan 0.000 0.523 960 T N 1.615 116.099 114.554 -0.117 0.000 2.934 960 T HA 0.450 4.797 4.350 -0.004 0.000 0.306 960 T C 0.910 175.200 174.700 -0.682 0.000 1.042 960 T CA 1.101 62.993 62.100 -0.347 0.000 1.145 960 T CB 0.720 69.323 68.868 -0.441 0.000 0.982 960 T HN 1.074 nan 8.240 nan 0.000 0.544 961 I N -0.784 119.323 120.570 -0.773 0.000 3.206 961 I HA 0.843 5.011 4.170 -0.004 0.000 0.313 961 I C -1.255 174.166 176.117 -1.160 0.000 1.103 961 I CA -1.579 59.139 61.300 -0.970 0.000 0.985 961 I CB 2.108 39.802 38.000 -0.510 0.000 1.240 961 I HN 0.439 nan 8.210 nan 0.000 0.464 962 F N -0.154 119.290 119.950 -0.843 0.000 2.563 962 F HA 0.523 5.047 4.527 -0.005 0.000 0.316 962 F C 0.736 175.956 175.800 -0.966 0.000 1.076 962 F CA -0.703 56.661 58.000 -1.060 0.000 0.921 962 F CB 2.462 40.421 39.000 -1.734 0.000 1.209 962 F HN 0.487 nan 8.300 nan 0.000 0.462 963 T N 0.223 114.578 114.554 -0.332 0.000 3.018 963 T HA 0.207 4.555 4.350 -0.004 0.000 0.246 963 T C 0.801 175.578 174.700 0.129 0.000 1.026 963 T CA 0.166 62.203 62.100 -0.106 0.000 1.081 963 T CB 0.141 68.971 68.868 -0.063 0.000 0.970 963 T HN 0.664 nan 8.240 nan 0.000 0.475 964 A N 2.104 125.017 122.820 0.156 0.000 2.608 964 A HA -0.055 4.263 4.320 -0.004 0.000 0.246 964 A C 1.104 178.971 177.584 0.472 0.000 0.998 964 A CA 0.594 52.825 52.037 0.324 0.000 0.796 964 A CB 0.014 19.243 19.000 0.381 0.000 0.895 964 A HN 0.447 nan 8.150 nan 0.000 0.508 965 K N 0.762 121.330 120.400 0.279 0.000 2.426 965 K HA 0.122 4.439 4.320 -0.004 0.000 0.193 965 K C 0.460 177.140 176.600 0.134 0.000 1.028 965 K CA 0.897 57.302 56.287 0.197 0.000 1.047 965 K CB -0.275 32.294 32.500 0.115 0.000 0.821 965 K HN 0.953 nan 8.250 nan 0.000 0.513 966 C N -2.722 116.681 119.300 0.172 0.000 3.316 966 C HA 0.505 4.963 4.460 -0.004 0.000 0.360 966 C C -0.810 174.266 174.990 0.143 0.000 1.560 966 C CA -1.182 57.887 59.018 0.086 0.000 1.229 966 C CB 1.336 29.086 27.740 0.017 0.000 1.823 966 C HN 0.210 nan 8.230 nan 0.000 0.440 967 E N -0.435 119.747 120.200 -0.031 0.000 2.303 967 E HA 0.419 4.767 4.350 -0.004 0.000 0.254 967 E C 0.218 176.673 176.600 -0.240 0.000 0.979 967 E CA -0.413 55.817 56.400 -0.285 0.000 0.843 967 E CB 2.081 31.561 29.700 -0.368 0.000 1.245 967 E HN 0.725 nan 8.360 nan 0.000 0.413 968 T N 0.174 114.494 114.554 -0.390 0.000 3.227 968 T HA -0.028 4.320 4.350 -0.004 0.000 0.257 968 T C 0.637 175.286 174.700 -0.085 0.000 1.162 968 T CA 0.955 62.955 62.100 -0.168 0.000 1.051 968 T CB -0.256 68.530 68.868 -0.137 0.000 0.953 968 T HN 0.373 nan 8.240 nan 0.000 0.535 969 S N -1.301 114.326 115.700 -0.122 0.000 3.093 969 S HA 0.544 5.012 4.470 -0.004 0.000 0.251 969 S C 1.260 175.612 174.600 -0.412 0.000 0.905 969 S CA 0.064 58.155 58.200 -0.182 0.000 1.124 969 S CB 0.453 63.594 63.200 -0.098 0.000 1.124 969 S HN 0.457 nan 8.310 nan 0.000 0.574 970 G N 1.306 109.900 108.800 -0.344 0.000 2.349 970 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.213 970 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.213 970 G C -0.142 174.533 174.900 -0.375 0.000 1.044 970 G CA -0.370 44.479 45.100 -0.419 0.000 0.633 970 G HN 0.481 nan 8.290 nan 0.000 0.506 971 F N 2.802 122.685 119.950 -0.112 0.000 2.563 971 F HA 0.537 5.062 4.527 -0.004 0.000 0.363 971 F C 1.156 176.870 175.800 -0.142 0.000 1.123 971 F CA 0.436 58.370 58.000 -0.111 0.000 1.307 971 F CB 0.489 39.428 39.000 -0.102 0.000 1.115 971 F HN 0.205 nan 8.300 nan 0.000 0.592 972 Q N 1.939 121.737 119.800 -0.003 0.000 2.351 972 Q HA 0.592 4.929 4.340 -0.004 0.000 0.273 972 Q C -0.454 175.275 176.000 -0.451 0.000 1.077 972 Q CA -1.089 54.612 55.803 -0.170 0.000 0.843 972 Q CB 2.406 31.056 28.738 -0.146 0.000 1.367 972 Q HN 0.898 nan 8.270 nan 0.000 0.449 973 C N -1.820 117.115 119.300 -0.608 0.000 2.651 973 C HA 0.560 5.017 4.460 -0.004 0.000 0.416 973 C C 1.790 176.354 174.990 -0.710 0.000 1.818 973 C CA -0.690 57.666 59.018 -1.104 0.000 1.790 973 C CB -0.351 26.978 27.740 -0.684 0.000 2.048 973 C HN 0.729 nan 8.230 nan 0.000 0.470 974 V N 1.350 120.967 119.914 -0.494 0.000 2.307 974 V HA -0.121 3.996 4.120 -0.004 0.000 0.245 974 V C 2.671 178.726 176.094 -0.064 0.000 1.045 974 V CA 2.496 64.713 62.300 -0.138 0.000 1.024 974 V CB -1.130 30.738 31.823 0.075 0.000 0.651 974 V HN 0.901 nan 8.190 nan 0.000 0.449 975 E N -0.150 120.037 120.200 -0.022 0.000 2.160 975 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 975 E C 2.021 178.668 176.600 0.077 0.000 0.991 975 E CA 1.331 57.778 56.400 0.079 0.000 0.810 975 E CB -0.458 29.377 29.700 0.225 0.000 0.742 975 E HN 0.550 nan 8.360 nan 0.000 0.466 976 M N -0.467 119.111 119.600 -0.037 0.000 2.254 976 M HA -0.050 4.428 4.480 -0.004 0.000 0.265 976 M C 1.297 177.590 176.300 -0.012 0.000 1.066 976 M CA 0.611 55.912 55.300 0.001 0.000 1.123 976 M CB 0.081 32.618 32.600 -0.105 0.000 1.388 976 M HN 0.090 nan 8.290 nan 0.000 0.425 977 L N -0.207 120.980 121.223 -0.061 0.000 2.275 977 L HA -0.086 4.252 4.340 -0.004 0.000 0.215 977 L C 1.988 178.857 176.870 -0.001 0.000 1.119 977 L CA 1.633 56.450 54.840 -0.039 0.000 0.790 977 L CB -1.180 40.846 42.059 -0.056 0.000 0.919 977 L HN 0.368 nan 8.230 nan 0.000 0.443 978 S N -2.680 113.030 115.700 0.018 0.000 2.730 978 S HA 0.149 4.616 4.470 -0.004 0.000 0.244 978 S C 0.600 175.229 174.600 0.049 0.000 1.022 978 S CA -0.395 57.824 58.200 0.031 0.000 1.014 978 S CB 0.087 63.307 63.200 0.033 0.000 0.963 978 S HN 0.416 nan 8.310 nan 0.000 0.540 979 N N 1.236 119.977 118.700 0.067 0.000 2.741 979 N HA -0.142 4.595 4.740 -0.004 0.000 0.250 979 N C -0.656 174.909 175.510 0.091 0.000 1.115 979 N CA 0.947 54.047 53.050 0.083 0.000 0.724 979 N CB -1.238 37.281 38.487 0.054 0.000 1.090 979 N HN 0.631 nan 8.380 nan 0.000 0.558 980 K N 0.863 121.331 120.400 0.113 0.000 2.090 980 K HA 0.417 4.735 4.320 -0.004 0.000 0.250 980 K C -2.045 174.651 176.600 0.160 0.000 1.004 980 K CA -1.296 55.057 56.287 0.110 0.000 0.919 980 K CB 0.602 33.165 32.500 0.104 0.000 1.045 980 K HN -0.067 nan 8.250 nan 0.000 0.471 981 P HA 0.137 nan 4.420 nan 0.000 0.276 981 P C -1.092 176.273 177.300 0.108 0.000 1.244 981 P CA -0.289 62.804 63.100 -0.012 0.000 0.801 981 P CB 0.450 32.096 31.700 -0.092 0.000 1.006 982 W N 1.975 123.268 121.300 -0.012 0.000 3.479 982 W HA 0.282 4.939 4.660 -0.004 0.000 0.304 982 W C -1.114 175.395 176.519 -0.017 0.000 1.243 982 W CA -0.704 56.648 57.345 0.012 0.000 1.202 982 W CB 0.383 29.892 29.460 0.081 0.000 1.346 982 W HN 0.441 nan 8.180 nan 0.000 0.539 983 N N 0.486 119.309 118.700 0.205 0.000 3.189 983 N HA 0.143 4.881 4.740 -0.004 0.000 0.204 983 N C 1.075 176.764 175.510 0.300 0.000 1.231 983 N CA 0.284 53.427 53.050 0.156 0.000 1.130 983 N CB -0.235 38.031 38.487 -0.369 0.000 1.393 983 N HN 0.379 nan 8.380 nan 0.000 0.540 984 Y N 0.978 121.397 120.300 0.199 0.000 2.483 984 Y HA -0.005 4.543 4.550 -0.004 0.000 0.291 984 Y C 1.918 178.031 175.900 0.354 0.000 1.143 984 Y CA 0.888 59.046 58.100 0.097 0.000 1.289 984 Y CB -0.202 38.179 38.460 -0.130 0.000 0.983 984 Y HN 0.258 nan 8.280 nan 0.000 0.556 985 Q N 0.024 120.092 119.800 0.448 0.000 2.291 985 Q HA -0.161 4.177 4.340 -0.004 0.000 0.206 985 Q C 2.211 178.460 176.000 0.416 0.000 0.976 985 Q CA 1.257 57.298 55.803 0.397 0.000 0.875 985 Q CB -0.275 28.608 28.738 0.242 0.000 0.927 985 Q HN 0.625 nan 8.270 nan 0.000 0.450 986 I N 0.363 121.129 120.570 0.326 0.000 2.286 986 I HA -0.283 3.885 4.170 -0.004 0.000 0.248 986 I C 0.785 177.114 176.117 0.352 0.000 1.115 986 I CA 1.242 62.651 61.300 0.183 0.000 1.392 986 I CB 0.132 38.102 38.000 -0.050 0.000 1.065 986 I HN 0.162 nan 8.210 nan 0.000 0.418 987 D N -0.170 120.502 120.400 0.453 0.000 2.224 987 D HA -0.157 4.481 4.640 -0.004 0.000 0.205 987 D C 1.884 178.393 176.300 0.349 0.000 0.965 987 D CA 1.266 55.520 54.000 0.423 0.000 0.852 987 D CB -0.173 40.962 40.800 0.559 0.000 0.947 987 D HN 0.428 nan 8.370 nan 0.000 0.494 988 Y N -0.496 120.006 120.300 0.335 0.000 2.220 988 Y HA -0.094 4.454 4.550 -0.004 0.000 0.291 988 Y C 2.142 178.162 175.900 0.199 0.000 1.129 988 Y CA 0.570 58.813 58.100 0.238 0.000 1.161 988 Y CB -0.330 38.258 38.460 0.214 0.000 0.997 988 Y HN -0.090 nan 8.280 nan 0.000 0.522 989 F N 0.406 120.534 119.950 0.297 0.000 2.069 989 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 989 F C 2.380 178.291 175.800 0.186 0.000 1.113 989 F CA 1.879 59.996 58.000 0.194 0.000 1.214 989 F CB -0.747 38.323 39.000 0.116 0.000 0.978 989 F HN 0.006 nan 8.300 nan 0.000 0.474 990 G N -0.340 108.628 108.800 0.281 0.000 2.440 990 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.218 990 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.218 990 G C 1.714 176.695 174.900 0.135 0.000 1.154 990 G CA 1.180 46.391 45.100 0.184 0.000 0.767 990 G HN 0.357 nan 8.290 nan 0.000 0.552 991 V N 1.451 121.464 119.914 0.164 0.000 2.343 991 V HA -0.115 4.002 4.120 -0.004 0.000 0.247 991 V C 3.321 179.544 176.094 0.215 0.000 1.051 991 V CA 2.003 64.412 62.300 0.182 0.000 1.036 991 V CB -0.822 31.103 31.823 0.169 0.000 0.654 991 V HN 0.483 nan 8.190 nan 0.000 0.451 992 A N 0.037 122.966 122.820 0.181 0.000 1.877 992 A HA -0.138 4.180 4.320 -0.004 0.000 0.216 992 A C 2.416 180.192 177.584 0.321 0.000 1.186 992 A CA 2.180 54.402 52.037 0.307 0.000 0.620 992 A CB -0.817 18.278 19.000 0.160 0.000 0.822 992 A HN 0.573 nan 8.150 nan 0.000 0.443 993 A N -1.178 121.629 122.820 -0.022 0.000 1.930 993 A HA -0.055 4.262 4.320 -0.004 0.000 0.217 993 A C 2.279 179.967 177.584 0.174 0.000 1.175 993 A CA 2.204 54.234 52.037 -0.012 0.000 0.627 993 A CB -1.214 17.658 19.000 -0.213 0.000 0.815 993 A HN 0.431 nan 8.150 nan 0.000 0.443 994 T N -0.363 114.272 114.554 0.134 0.000 2.746 994 T HA -0.117 4.231 4.350 -0.004 0.000 0.267 994 T C 1.811 176.553 174.700 0.069 0.000 1.039 994 T CA 1.677 63.836 62.100 0.098 0.000 1.142 994 T CB -0.332 68.550 68.868 0.024 0.000 0.866 994 T HN 0.162 nan 8.240 nan 0.000 0.444 995 V N 0.168 120.147 119.914 0.109 0.000 2.667 995 V HA -0.085 4.033 4.120 -0.004 0.000 0.252 995 V C 1.926 178.039 176.094 0.032 0.000 1.065 995 V CA 1.113 63.403 62.300 -0.017 0.000 1.083 995 V CB -0.681 31.080 31.823 -0.102 0.000 0.692 995 V HN 0.492 nan 8.190 nan 0.000 0.468 996 Y N -0.044 120.382 120.300 0.211 0.000 2.145 996 Y HA -0.295 4.252 4.550 -0.004 0.000 0.286 996 Y C 2.668 178.649 175.900 0.135 0.000 1.145 996 Y CA 1.955 60.212 58.100 0.262 0.000 1.148 996 Y CB -0.620 37.984 38.460 0.240 0.000 0.981 996 Y HN 0.282 nan 8.280 nan 0.000 0.507 997 C N 0.724 120.191 119.300 0.279 0.000 2.432 997 C HA -0.237 4.220 4.460 -0.004 0.000 0.277 997 C C 2.677 177.636 174.990 -0.052 0.000 1.249 997 C CA 1.671 60.771 59.018 0.137 0.000 1.725 997 C CB -1.283 26.565 27.740 0.179 0.000 2.028 997 C HN 0.684 nan 8.230 nan 0.000 0.477 998 M N 0.012 119.551 119.600 -0.102 0.000 2.202 998 M HA -0.156 4.322 4.480 -0.004 0.000 0.262 998 M C 1.930 178.018 176.300 -0.353 0.000 1.063 998 M CA 1.782 56.966 55.300 -0.194 0.000 1.097 998 M CB -0.495 32.000 32.600 -0.175 0.000 1.382 998 M HN 0.399 nan 8.290 nan 0.000 0.413 999 L N -2.024 118.888 121.223 -0.518 0.000 2.270 999 L HA -0.015 4.322 4.340 -0.004 0.000 0.210 999 L C 1.374 177.584 176.870 -1.100 0.000 1.104 999 L CA 0.771 55.057 54.840 -0.923 0.000 0.804 999 L CB -0.045 41.219 42.059 -1.326 0.000 0.937 999 L HN 0.208 nan 8.230 nan 0.000 0.450 1000 F N -1.395 118.280 119.950 -0.459 0.000 2.834 1000 F HA 0.346 4.870 4.527 -0.004 0.000 0.332 1000 F C 1.602 177.271 175.800 -0.218 0.000 1.056 1000 F CA 0.274 58.041 58.000 -0.387 0.000 1.178 1000 F CB 0.338 38.970 39.000 -0.613 0.000 1.037 1000 F HN -0.013 nan 8.300 nan 0.000 0.580 1001 G N 1.827 110.592 108.800 -0.059 0.000 2.160 1001 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.251 1001 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.251 1001 G C 0.168 175.021 174.900 -0.078 0.000 1.008 1001 G CA 0.606 45.664 45.100 -0.069 0.000 0.724 1001 G HN 0.616 nan 8.290 nan 0.000 0.514 1002 T N -3.416 111.127 114.554 -0.019 0.000 2.843 1002 T HA 0.648 4.996 4.350 -0.004 0.000 0.302 1002 T C -0.293 174.445 174.700 0.063 0.000 1.232 1002 T CA -1.059 60.999 62.100 -0.071 0.000 1.009 1002 T CB 1.897 70.798 68.868 0.054 0.000 1.254 1002 T HN 0.445 nan 8.240 nan 0.000 0.504 1003 Y N 1.100 121.505 120.300 0.175 0.000 2.314 1003 Y HA 0.447 4.994 4.550 -0.004 0.000 0.334 1003 Y C 1.025 176.969 175.900 0.074 0.000 1.266 1003 Y CA -1.410 56.776 58.100 0.145 0.000 1.391 1003 Y CB 0.615 39.142 38.460 0.111 0.000 1.306 1003 Y HN 0.718 nan 8.280 nan 0.000 0.558 1004 M N 2.816 122.482 119.600 0.111 0.000 2.185 1004 M HA 0.276 4.754 4.480 -0.004 0.000 0.357 1004 M C -1.179 174.993 176.300 -0.212 0.000 1.260 1004 M CA -0.006 55.027 55.300 -0.445 0.000 1.124 1004 M CB 0.211 32.496 32.600 -0.524 0.000 1.600 1004 M HN 0.583 nan 8.290 nan 0.000 0.467 1005 K N 3.638 123.855 120.400 -0.305 0.000 2.259 1005 K HA 0.687 5.004 4.320 -0.004 0.000 0.249 1005 K C -1.200 175.311 176.600 -0.148 0.000 0.942 1005 K CA -0.879 55.339 56.287 -0.117 0.000 0.816 1005 K CB 2.309 34.774 32.500 -0.058 0.000 1.155 1005 K HN 0.585 nan 8.250 nan 0.000 0.428 1006 V N -0.970 118.923 119.914 -0.035 0.000 2.864 1006 V HA 0.706 4.824 4.120 -0.004 0.000 0.314 1006 V C -0.981 175.104 176.094 -0.016 0.000 1.073 1006 V CA -0.823 61.464 62.300 -0.022 0.000 0.956 1006 V CB 1.611 33.489 31.823 0.093 0.000 1.023 1006 V HN 0.885 nan 8.190 nan 0.000 0.435 1007 K N 1.549 121.936 120.400 -0.023 0.000 2.466 1007 K HA 0.583 4.901 4.320 -0.004 0.000 0.260 1007 K C -1.320 175.281 176.600 0.000 0.000 1.011 1007 K CA -0.881 55.395 56.287 -0.017 0.000 0.871 1007 K CB 2.372 34.850 32.500 -0.037 0.000 1.404 1007 K HN 0.669 nan 8.250 nan 0.000 0.450 1008 N N 1.129 119.831 118.700 0.004 0.000 2.372 1008 N HA 0.183 4.920 4.740 -0.004 0.000 0.285 1008 N C -1.552 173.963 175.510 0.009 0.000 1.008 1008 N CA -0.290 52.769 53.050 0.014 0.000 0.880 1008 N CB 1.958 40.456 38.487 0.019 0.000 1.239 1008 N HN 0.694 nan 8.380 nan 0.000 0.484 1009 E N 1.273 121.483 120.200 0.015 0.000 2.331 1009 E HA 0.375 4.723 4.350 -0.004 0.000 0.243 1009 E C -0.039 176.575 176.600 0.023 0.000 0.925 1009 E CA -0.498 55.910 56.400 0.013 0.000 0.760 1009 E CB 0.803 30.505 29.700 0.004 0.000 1.254 1009 E HN 0.822 nan 8.360 nan 0.000 0.419 1010 G N 2.332 111.144 108.800 0.021 0.000 2.221 1010 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.265 1010 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.265 1010 G C 0.878 175.798 174.900 0.032 0.000 1.041 1010 G CA 0.340 45.454 45.100 0.024 0.000 0.807 1010 G HN 1.173 nan 8.290 nan 0.000 0.502 1011 G N -1.638 107.182 108.800 0.033 0.000 2.176 1011 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.253 1011 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.253 1011 G C 0.099 175.031 174.900 0.054 0.000 0.979 1011 G CA 0.729 45.852 45.100 0.039 0.000 0.641 1011 G HN 0.922 nan 8.290 nan 0.000 0.530 1012 E N 0.547 120.784 120.200 0.063 0.000 2.089 1012 E HA 0.383 4.730 4.350 -0.004 0.000 0.284 1012 E C 0.299 176.944 176.600 0.075 0.000 1.023 1012 E CA -0.391 56.063 56.400 0.091 0.000 0.819 1012 E CB 1.052 30.818 29.700 0.109 0.000 1.076 1012 E HN 0.324 nan 8.360 nan 0.000 0.396 1013 C N 5.851 125.197 119.300 0.078 0.000 2.527 1013 C HA 0.439 4.897 4.460 -0.004 0.000 0.396 1013 C C -0.168 174.876 174.990 0.090 0.000 1.289 1013 C CA -0.208 58.855 59.018 0.074 0.000 2.047 1013 C CB -0.948 26.842 27.740 0.083 0.000 2.568 1013 C HN 0.715 nan 8.230 nan 0.000 0.573 1014 K N 5.858 126.288 120.400 0.051 0.000 2.551 1014 K HA 0.624 4.941 4.320 -0.004 0.000 0.269 1014 K C -3.305 173.252 176.600 -0.071 0.000 0.949 1014 K CA -1.436 54.863 56.287 0.019 0.000 0.849 1014 K CB 1.645 34.144 32.500 -0.001 0.000 1.411 1014 K HN 0.315 nan 8.250 nan 0.000 0.432 1015 P HA 0.118 nan 4.420 nan 0.000 0.277 1015 P C -0.771 176.375 177.300 -0.257 0.000 1.240 1015 P CA -0.169 62.775 63.100 -0.259 0.000 0.798 1015 P CB 0.744 32.194 31.700 -0.417 0.000 0.979 1016 E N 0.298 120.365 120.200 -0.221 0.000 2.421 1016 E HA 0.500 4.848 4.350 -0.004 0.000 0.253 1016 E C 0.265 176.774 176.600 -0.150 0.000 1.277 1016 E CA -0.435 55.858 56.400 -0.178 0.000 0.968 1016 E CB -0.055 29.576 29.700 -0.115 0.000 1.040 1016 E HN 0.769 nan 8.360 nan 0.000 0.512 1017 G N -0.511 108.206 108.800 -0.138 0.000 2.674 1017 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.686 1017 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.686 1017 G C 0.002 174.837 174.900 -0.109 0.000 1.195 1017 G CA -0.774 44.272 45.100 -0.089 0.000 0.776 1017 G HN 0.386 nan 8.290 nan 0.000 0.654 1018 L N 1.577 122.811 121.223 0.019 0.000 2.478 1018 L HA 0.248 4.586 4.340 -0.004 0.000 0.223 1018 L C 1.745 178.743 176.870 0.213 0.000 1.140 1018 L CA 0.657 55.522 54.840 0.042 0.000 0.842 1018 L CB -0.393 41.699 42.059 0.054 0.000 0.953 1018 L HN 0.794 nan 8.230 nan 0.000 0.452 1019 F N 0.146 120.117 119.950 0.036 0.000 3.091 1019 F HA -0.278 4.247 4.527 -0.004 0.000 0.288 1019 F C 0.974 176.858 175.800 0.139 0.000 0.907 1019 F CA -0.472 57.622 58.000 0.156 0.000 1.028 1019 F CB -1.068 38.035 39.000 0.172 0.000 1.022 1019 F HN 0.233 nan 8.300 nan 0.000 0.665 1020 R N 0.323 120.988 120.500 0.274 0.000 2.615 1020 R HA 0.448 4.786 4.340 -0.004 0.000 0.270 1020 R C 1.090 177.468 176.300 0.130 0.000 1.081 1020 R CA -0.311 55.886 56.100 0.162 0.000 1.154 1020 R CB 0.419 30.786 30.300 0.112 0.000 1.063 1020 R HN 0.221 nan 8.270 nan 0.000 0.519 1021 R N -0.245 120.294 120.500 0.067 0.000 3.863 1021 R HA -0.220 4.118 4.340 -0.004 0.000 0.313 1021 R C -0.736 175.541 176.300 -0.040 0.000 1.202 1021 R CA 0.544 56.650 56.100 0.010 0.000 0.852 1021 R CB -1.614 28.688 30.300 0.003 0.000 1.292 1021 R HN 0.276 nan 8.270 nan 0.000 0.519 1022 L N 1.309 122.525 121.223 -0.012 0.000 2.277 1022 L HA 0.455 4.793 4.340 -0.004 0.000 0.284 1022 L C -2.092 174.776 176.870 -0.003 0.000 1.028 1022 L CA -1.866 52.926 54.840 -0.081 0.000 0.835 1022 L CB 1.118 43.097 42.059 -0.133 0.000 1.215 1022 L HN -0.208 nan 8.230 nan 0.000 0.425 1023 P HA 0.178 nan 4.420 nan 0.000 0.273 1023 P C -0.678 176.599 177.300 -0.037 0.000 1.250 1023 P CA 0.027 63.021 63.100 -0.177 0.000 0.793 1023 P CB 0.205 31.709 31.700 -0.328 0.000 1.011 1024 H N -1.274 117.827 119.070 0.052 0.000 2.655 1024 H HA -0.153 4.401 4.556 -0.004 0.000 0.313 1024 H C 1.097 176.497 175.328 0.120 0.000 1.141 1024 H CA 0.209 56.260 56.048 0.004 0.000 1.138 1024 H CB -1.719 27.954 29.762 -0.149 0.000 1.446 1024 H HN 0.293 nan 8.280 nan 0.000 0.415 1025 L N 0.799 122.153 121.223 0.219 0.000 2.043 1025 L HA -0.151 4.187 4.340 -0.004 0.000 0.212 1025 L C 1.764 178.825 176.870 0.318 0.000 1.075 1025 L CA 2.327 57.353 54.840 0.311 0.000 0.752 1025 L CB -0.139 42.067 42.059 0.246 0.000 0.891 1025 L HN 0.137 nan 8.230 nan 0.000 0.432 1026 D N -0.987 119.539 120.400 0.209 0.000 2.123 1026 D HA -0.198 4.439 4.640 -0.004 0.000 0.200 1026 D C 2.196 178.594 176.300 0.163 0.000 0.976 1026 D CA 1.586 55.693 54.000 0.178 0.000 0.831 1026 D CB -0.207 40.663 40.800 0.117 0.000 0.974 1026 D HN 0.442 nan 8.370 nan 0.000 0.469 1027 M N -0.962 118.688 119.600 0.083 0.000 2.080 1027 M HA -0.183 4.295 4.480 -0.004 0.000 0.260 1027 M C 1.775 178.079 176.300 0.007 0.000 1.068 1027 M CA 1.639 56.908 55.300 -0.050 0.000 1.109 1027 M CB -0.249 32.183 32.600 -0.279 0.000 1.342 1027 M HN 0.102 nan 8.290 nan 0.000 0.405 1028 W N 0.648 122.071 121.300 0.205 0.000 2.388 1028 W HA -0.143 4.515 4.660 -0.004 0.000 0.294 1028 W C 2.092 178.921 176.519 0.516 0.000 1.212 1028 W CA 0.308 57.813 57.345 0.267 0.000 1.271 1028 W CB -0.549 29.055 29.460 0.239 0.000 1.126 1028 W HN 0.320 nan 8.180 nan 0.000 0.535 1029 N N 0.475 119.591 118.700 0.693 0.000 2.166 1029 N HA -0.205 4.533 4.740 -0.004 0.000 0.186 1029 N C 1.560 177.372 175.510 0.504 0.000 1.019 1029 N CA 1.820 55.244 53.050 0.623 0.000 0.856 1029 N CB -0.576 38.164 38.487 0.421 0.000 0.993 1029 N HN 0.394 nan 8.380 nan 0.000 0.426 1030 E N -0.333 120.095 120.200 0.380 0.000 2.112 1030 E HA -0.112 4.235 4.350 -0.004 0.000 0.190 1030 E C 1.886 178.688 176.600 0.337 0.000 0.979 1030 E CA 0.291 56.877 56.400 0.309 0.000 0.814 1030 E CB -0.258 29.560 29.700 0.197 0.000 0.762 1030 E HN 0.285 nan 8.360 nan 0.000 0.460 1031 F N 0.443 120.497 119.950 0.173 0.000 2.065 1031 F HA -0.231 4.293 4.527 -0.004 0.000 0.298 1031 F C 1.566 177.428 175.800 0.104 0.000 1.112 1031 F CA 1.770 59.818 58.000 0.081 0.000 1.212 1031 F CB -0.270 38.727 39.000 -0.006 0.000 0.975 1031 F HN 0.035 nan 8.300 nan 0.000 0.476 1032 F N -0.154 120.049 119.950 0.422 0.000 2.186 1032 F HA -0.098 4.427 4.527 -0.004 0.000 0.299 1032 F C 2.557 178.450 175.800 0.156 0.000 1.090 1032 F CA 1.744 59.891 58.000 0.246 0.000 1.307 1032 F CB -1.409 37.861 39.000 0.449 0.000 1.019 1032 F HN 0.166 nan 8.300 nan 0.000 0.489 1033 H N -0.080 119.179 119.070 0.316 0.000 2.319 1033 H HA -0.155 4.399 4.556 -0.004 0.000 0.297 1033 H C 1.974 177.372 175.328 0.117 0.000 1.097 1033 H CA 2.328 58.494 56.048 0.197 0.000 1.285 1033 H CB -0.421 29.444 29.762 0.173 0.000 1.368 1033 H HN 0.044 nan 8.280 nan 0.000 0.495 1034 V N 0.411 120.312 119.914 -0.022 0.000 2.719 1034 V HA -0.143 3.975 4.120 -0.004 0.000 0.252 1034 V C 2.223 178.252 176.094 -0.109 0.000 1.065 1034 V CA 1.302 63.538 62.300 -0.107 0.000 1.086 1034 V CB -0.288 31.559 31.823 0.039 0.000 0.700 1034 V HN 0.479 nan 8.190 nan 0.000 0.467 1035 M N -0.802 118.725 119.600 -0.121 0.000 2.334 1035 M HA 0.115 4.593 4.480 -0.004 0.000 0.266 1035 M C 1.847 178.173 176.300 0.044 0.000 1.082 1035 M CA 1.558 56.819 55.300 -0.065 0.000 1.141 1035 M CB -0.421 32.007 32.600 -0.286 0.000 1.380 1035 M HN 0.284 nan 8.290 nan 0.000 0.440 1036 L N -0.680 120.576 121.223 0.056 0.000 2.590 1036 L HA 0.118 4.456 4.340 -0.004 0.000 0.227 1036 L C 0.222 177.125 176.870 0.056 0.000 1.099 1036 L CA 0.148 55.067 54.840 0.132 0.000 0.872 1036 L CB 0.029 42.201 42.059 0.189 0.000 1.088 1036 L HN 0.250 nan 8.230 nan 0.000 0.479 1037 N N 1.379 120.042 118.700 -0.063 0.000 3.012 1037 N HA 0.347 5.085 4.740 -0.004 0.000 0.270 1037 N C -0.671 174.778 175.510 -0.102 0.000 1.469 1037 N CA -0.083 52.910 53.050 -0.097 0.000 0.928 1037 N CB 1.588 39.957 38.487 -0.197 0.000 1.219 1037 N HN 0.121 nan 8.380 nan 0.000 0.492 1038 I N 2.005 122.548 120.570 -0.045 0.000 2.301 1038 I HA 0.186 4.354 4.170 -0.004 0.000 0.292 1038 I C -1.192 174.944 176.117 0.031 0.000 1.046 1038 I CA -1.831 59.444 61.300 -0.041 0.000 1.282 1038 I CB 1.417 39.365 38.000 -0.087 0.000 1.409 1038 I HN 0.045 nan 8.210 nan 0.000 0.484 1039 P HA -0.093 nan 4.420 nan 0.000 0.216 1039 P C -0.075 177.344 177.300 0.198 0.000 1.150 1039 P CA 1.367 64.499 63.100 0.053 0.000 0.837 1039 P CB 0.224 31.849 31.700 -0.126 0.000 0.786 1040 D N -4.496 116.130 120.400 0.377 0.000 2.648 1040 D HA 0.090 4.727 4.640 -0.004 0.000 0.244 1040 D C 0.236 176.601 176.300 0.109 0.000 1.244 1040 D CA -0.644 53.559 54.000 0.338 0.000 0.772 1040 D CB 0.458 41.595 40.800 0.562 0.000 1.379 1040 D HN -0.281 nan 8.370 nan 0.000 0.428 1041 C N 0.476 119.783 119.300 0.010 0.000 2.413 1041 C HA -0.073 4.385 4.460 -0.004 0.000 0.292 1041 C C 1.822 176.622 174.990 -0.317 0.000 1.435 1041 C CA 0.601 59.541 59.018 -0.130 0.000 1.791 1041 C CB -1.109 26.506 27.740 -0.208 0.000 1.784 1041 C HN 0.441 nan 8.230 nan 0.000 0.548 1042 H N -1.593 117.273 119.070 -0.342 0.000 2.652 1042 H HA 0.119 4.673 4.556 -0.004 0.000 0.274 1042 H C 0.219 175.200 175.328 -0.578 0.000 1.021 1042 H CA 0.555 56.310 56.048 -0.487 0.000 1.187 1042 H CB 0.142 29.565 29.762 -0.565 0.000 1.505 1042 H HN 0.686 nan 8.280 nan 0.000 0.530 1043 H N 0.386 119.505 119.070 0.082 0.000 2.535 1043 H HA 0.219 4.772 4.556 -0.004 0.000 0.232 1043 H C -0.100 175.216 175.328 -0.020 0.000 1.405 1043 H CA -0.240 55.832 56.048 0.040 0.000 1.224 1043 H CB 0.318 30.104 29.762 0.039 0.000 1.763 1043 H HN 0.026 nan 8.280 nan 0.000 0.529 1044 L N 2.560 123.793 121.223 0.016 0.000 2.453 1044 L HA 0.191 4.529 4.340 -0.004 0.000 0.272 1044 L C -1.765 175.100 176.870 -0.009 0.000 1.182 1044 L CA -1.745 53.042 54.840 -0.089 0.000 0.858 1044 L CB -0.054 41.983 42.059 -0.036 0.000 1.120 1044 L HN 0.087 nan 8.230 nan 0.000 0.474 1045 P HA 0.080 nan 4.420 nan 0.000 0.271 1045 P C -0.689 176.725 177.300 0.190 0.000 1.218 1045 P CA -0.569 62.571 63.100 0.066 0.000 0.780 1045 P CB 0.600 32.328 31.700 0.046 0.000 0.901 1046 S N 1.779 117.573 115.700 0.157 0.000 2.516 1046 S HA 0.098 4.566 4.470 -0.004 0.000 0.282 1046 S C 1.203 175.917 174.600 0.190 0.000 1.286 1046 S CA -0.464 57.834 58.200 0.162 0.000 1.066 1046 S CB -0.104 63.164 63.200 0.114 0.000 0.884 1046 S HN 0.317 nan 8.310 nan 0.000 0.491 1047 L N 1.727 123.063 121.223 0.187 0.000 2.156 1047 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 1047 L C 2.467 179.414 176.870 0.128 0.000 1.095 1047 L CA 1.390 56.318 54.840 0.147 0.000 0.770 1047 L CB -0.522 41.573 42.059 0.060 0.000 0.914 1047 L HN 0.763 nan 8.230 nan 0.000 0.439 1048 D N 0.218 120.689 120.400 0.118 0.000 2.123 1048 D HA -0.248 4.390 4.640 -0.004 0.000 0.196 1048 D C 2.065 178.418 176.300 0.089 0.000 0.992 1048 D CA 1.154 55.219 54.000 0.108 0.000 0.833 1048 D CB 0.094 40.952 40.800 0.097 0.000 0.954 1048 D HN 0.138 nan 8.370 nan 0.000 0.455 1049 L N -0.221 121.058 121.223 0.094 0.000 2.109 1049 L HA 0.069 4.407 4.340 -0.004 0.000 0.207 1049 L C 1.985 178.909 176.870 0.091 0.000 1.086 1049 L CA 1.151 56.041 54.840 0.083 0.000 0.760 1049 L CB -0.377 41.732 42.059 0.084 0.000 0.910 1049 L HN 0.136 nan 8.230 nan 0.000 0.437 1050 L N -0.376 120.919 121.223 0.120 0.000 1.989 1050 L HA -0.226 4.111 4.340 -0.004 0.000 0.211 1050 L C 2.840 179.783 176.870 0.122 0.000 1.071 1050 L CA 2.001 56.930 54.840 0.148 0.000 0.749 1050 L CB -0.605 41.568 42.059 0.190 0.000 0.890 1050 L HN 0.280 nan 8.230 nan 0.000 0.431 1051 R N -0.460 120.101 120.500 0.102 0.000 2.092 1051 R HA -0.179 4.158 4.340 -0.004 0.000 0.231 1051 R C 2.338 178.641 176.300 0.005 0.000 1.119 1051 R CA 1.344 57.474 56.100 0.051 0.000 0.970 1051 R CB -0.156 30.177 30.300 0.054 0.000 0.864 1051 R HN 0.419 nan 8.270 nan 0.000 0.440 1052 Q N 0.363 120.174 119.800 0.018 0.000 2.096 1052 Q HA -0.209 4.129 4.340 -0.004 0.000 0.204 1052 Q C 1.893 177.890 176.000 -0.006 0.000 0.982 1052 Q CA 1.912 57.715 55.803 0.001 0.000 0.850 1052 Q CB 0.084 28.831 28.738 0.014 0.000 0.901 1052 Q HN 0.345 nan 8.270 nan 0.000 0.422 1053 K N 0.084 120.488 120.400 0.007 0.000 2.057 1053 K HA -0.106 4.212 4.320 -0.004 0.000 0.207 1053 K C 2.100 178.661 176.600 -0.066 0.000 1.049 1053 K CA 0.938 57.218 56.287 -0.010 0.000 0.931 1053 K CB -0.047 32.466 32.500 0.021 0.000 0.714 1053 K HN 0.201 nan 8.250 nan 0.000 0.440 1054 L N 0.961 122.132 121.223 -0.087 0.000 2.093 1054 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 1054 L C 2.559 179.376 176.870 -0.087 0.000 1.085 1054 L CA 1.314 56.053 54.840 -0.168 0.000 0.755 1054 L CB -0.438 41.511 42.059 -0.183 0.000 0.904 1054 L HN 0.228 nan 8.230 nan 0.000 0.435 1055 K N 0.906 121.269 120.400 -0.060 0.000 2.057 1055 K HA -0.241 4.077 4.320 -0.004 0.000 0.207 1055 K C 2.231 178.848 176.600 0.028 0.000 1.049 1055 K CA 1.473 57.739 56.287 -0.036 0.000 0.931 1055 K CB 0.054 32.513 32.500 -0.068 0.000 0.714 1055 K HN 0.120 nan 8.250 nan 0.000 0.440 1056 K N 0.425 120.821 120.400 -0.006 0.000 2.026 1056 K HA -0.119 4.198 4.320 -0.004 0.000 0.208 1056 K C 1.813 178.405 176.600 -0.013 0.000 1.048 1056 K CA 1.494 57.775 56.287 -0.010 0.000 0.929 1056 K CB -0.015 32.473 32.500 -0.020 0.000 0.713 1056 K HN -0.007 nan 8.250 nan 0.000 0.439 1057 V N 1.184 121.084 119.914 -0.023 0.000 2.343 1057 V HA -0.225 3.893 4.120 -0.004 0.000 0.247 1057 V C 2.099 178.214 176.094 0.034 0.000 1.051 1057 V CA 1.962 64.250 62.300 -0.020 0.000 1.036 1057 V CB -0.636 31.076 31.823 -0.185 0.000 0.654 1057 V HN 0.364 nan 8.190 nan 0.000 0.451 1058 F N 0.790 120.705 119.950 -0.059 0.000 2.171 1058 F HA -0.230 4.295 4.527 -0.003 0.000 0.300 1058 F C 2.492 178.288 175.800 -0.007 0.000 1.090 1058 F CA 1.942 59.971 58.000 0.048 0.000 1.293 1058 F CB -0.036 38.960 39.000 -0.005 0.000 1.013 1058 F HN 0.170 nan 8.300 nan 0.000 0.486 1059 Q N -0.620 119.279 119.800 0.166 0.000 2.137 1059 Q HA -0.212 4.125 4.340 -0.004 0.000 0.198 1059 Q C 2.071 177.977 176.000 -0.157 0.000 0.960 1059 Q CA 1.235 57.062 55.803 0.040 0.000 0.847 1059 Q CB -0.345 28.424 28.738 0.053 0.000 0.915 1059 Q HN 0.359 nan 8.270 nan 0.000 0.448 1060 Q N 0.099 119.759 119.800 -0.234 0.000 2.291 1060 Q HA -0.179 4.158 4.340 -0.004 0.000 0.206 1060 Q C 0.535 176.097 176.000 -0.731 0.000 0.976 1060 Q CA 1.832 57.358 55.803 -0.461 0.000 0.875 1060 Q CB 0.132 28.561 28.738 -0.515 0.000 0.927 1060 Q HN 0.582 nan 8.270 nan 0.000 0.450 1061 H N -3.658 115.159 119.070 -0.422 0.000 2.824 1061 H HA 0.207 4.760 4.556 -0.004 0.000 0.238 1061 H C 0.134 174.902 175.328 -0.933 0.000 0.931 1061 H CA 0.539 56.136 56.048 -0.752 0.000 1.090 1061 H CB 0.569 29.673 29.762 -1.096 0.000 1.433 1061 H HN 0.141 nan 8.280 nan 0.000 0.437 1062 Y N -0.734 119.323 120.300 -0.404 0.000 2.453 1062 Y HA 0.164 4.711 4.550 -0.004 0.000 0.247 1062 Y C 1.941 177.492 175.900 -0.582 0.000 1.124 1062 Y CA 0.116 57.858 58.100 -0.597 0.000 1.243 1062 Y CB 0.177 38.105 38.460 -0.886 0.000 1.213 1062 Y HN 0.020 nan 8.280 nan 0.000 0.523 1063 T N 1.497 115.847 114.554 -0.340 0.000 2.685 1063 T HA -0.239 4.108 4.350 -0.004 0.000 0.268 1063 T C 1.827 176.508 174.700 -0.032 0.000 1.034 1063 T CA 2.027 64.091 62.100 -0.060 0.000 1.149 1063 T CB -0.331 68.549 68.868 0.020 0.000 0.860 1063 T HN 0.559 nan 8.240 nan 0.000 0.449 1064 N N 1.288 119.947 118.700 -0.067 0.000 2.354 1064 N HA -0.068 4.669 4.740 -0.004 0.000 0.179 1064 N C 1.334 176.824 175.510 -0.032 0.000 1.021 1064 N CA 0.873 53.898 53.050 -0.042 0.000 0.887 1064 N CB -0.220 38.237 38.487 -0.050 0.000 0.974 1064 N HN 0.340 nan 8.380 nan 0.000 0.437 1065 K N 0.415 120.792 120.400 -0.037 0.000 2.426 1065 K HA 0.285 4.603 4.320 -0.004 0.000 0.193 1065 K C 1.828 178.415 176.600 -0.021 0.000 1.028 1065 K CA -0.147 56.131 56.287 -0.015 0.000 1.047 1065 K CB 0.161 32.678 32.500 0.030 0.000 0.821 1065 K HN 0.079 nan 8.250 nan 0.000 0.513 1066 I N 1.648 122.208 120.570 -0.017 0.000 2.191 1066 I HA -0.468 3.700 4.170 -0.004 0.000 0.248 1066 I C 2.181 178.280 176.117 -0.030 0.000 1.061 1066 I CA 1.724 63.026 61.300 0.004 0.000 1.329 1066 I CB -0.241 37.786 38.000 0.046 0.000 1.024 1066 I HN 0.265 nan 8.210 nan 0.000 0.423 1067 R N 0.379 120.861 120.500 -0.030 0.000 2.055 1067 R HA -0.022 4.316 4.340 -0.004 0.000 0.228 1067 R C 2.514 178.794 176.300 -0.034 0.000 1.143 1067 R CA 1.255 57.330 56.100 -0.040 0.000 0.945 1067 R CB -0.669 29.611 30.300 -0.033 0.000 0.841 1067 R HN 0.330 nan 8.270 nan 0.000 0.429 1068 A N 1.987 124.794 122.820 -0.022 0.000 1.884 1068 A HA -0.199 4.118 4.320 -0.004 0.000 0.219 1068 A C 2.300 179.881 177.584 -0.005 0.000 1.197 1068 A CA 1.541 53.571 52.037 -0.011 0.000 0.637 1068 A CB -0.883 18.113 19.000 -0.006 0.000 0.827 1068 A HN 0.196 nan 8.150 nan 0.000 0.450 1069 L N -0.634 120.581 121.223 -0.013 0.000 1.989 1069 L HA -0.275 4.062 4.340 -0.004 0.000 0.211 1069 L C 2.935 179.824 176.870 0.032 0.000 1.071 1069 L CA 2.261 57.097 54.840 -0.007 0.000 0.749 1069 L CB -0.608 41.417 42.059 -0.056 0.000 0.890 1069 L HN 0.651 nan 8.230 nan 0.000 0.431 1070 R N 0.540 121.042 120.500 0.002 0.000 2.119 1070 R HA -0.106 4.232 4.340 -0.004 0.000 0.222 1070 R C 1.980 178.307 176.300 0.045 0.000 1.088 1070 R CA 1.358 57.477 56.100 0.032 0.000 0.984 1070 R CB -0.706 29.488 30.300 -0.177 0.000 0.884 1070 R HN 0.444 nan 8.270 nan 0.000 0.447 1071 N N 1.885 120.582 118.700 -0.005 0.000 2.188 1071 N HA -0.242 4.495 4.740 -0.004 0.000 0.184 1071 N C 1.798 177.322 175.510 0.024 0.000 1.018 1071 N CA 1.646 54.695 53.050 -0.002 0.000 0.858 1071 N CB -0.405 38.069 38.487 -0.022 0.000 0.989 1071 N HN 0.311 nan 8.380 nan 0.000 0.426 1072 R N 0.626 121.147 120.500 0.034 0.000 2.105 1072 R HA 0.035 4.372 4.340 -0.004 0.000 0.239 1072 R C 2.308 178.633 176.300 0.041 0.000 1.135 1072 R CA 1.122 57.243 56.100 0.036 0.000 0.967 1072 R CB -0.687 29.644 30.300 0.052 0.000 0.861 1072 R HN 0.435 nan 8.270 nan 0.000 0.442 1073 L N -0.146 121.143 121.223 0.110 0.000 2.072 1073 L HA 0.007 4.344 4.340 -0.004 0.000 0.205 1073 L C 2.077 179.006 176.870 0.098 0.000 1.079 1073 L CA 1.204 56.117 54.840 0.123 0.000 0.752 1073 L CB -0.178 42.066 42.059 0.307 0.000 0.906 1073 L HN 0.274 nan 8.230 nan 0.000 0.436 1074 I N -0.877 119.787 120.570 0.157 0.000 2.194 1074 I HA -0.319 3.849 4.170 -0.004 0.000 0.246 1074 I C 2.557 178.672 176.117 -0.004 0.000 1.093 1074 I CA 1.494 62.840 61.300 0.076 0.000 1.355 1074 I CB -0.600 37.426 38.000 0.042 0.000 1.046 1074 I HN 0.212 nan 8.210 nan 0.000 0.413 1075 V N 1.444 121.356 119.914 -0.002 0.000 2.379 1075 V HA -0.206 3.911 4.120 -0.004 0.000 0.245 1075 V C 2.409 178.484 176.094 -0.031 0.000 1.044 1075 V CA 1.513 63.804 62.300 -0.015 0.000 1.036 1075 V CB -0.122 31.693 31.823 -0.013 0.000 0.664 1075 V HN 0.306 nan 8.190 nan 0.000 0.453 1076 L N -0.835 120.351 121.223 -0.062 0.000 2.043 1076 L HA -0.219 4.119 4.340 -0.004 0.000 0.212 1076 L C 2.454 179.286 176.870 -0.062 0.000 1.075 1076 L CA 1.304 56.080 54.840 -0.106 0.000 0.752 1076 L CB -0.735 41.182 42.059 -0.238 0.000 0.891 1076 L HN 0.332 nan 8.230 nan 0.000 0.432 1077 L N -0.614 120.588 121.223 -0.035 0.000 2.109 1077 L HA -0.127 4.210 4.340 -0.004 0.000 0.207 1077 L C 2.260 179.185 176.870 0.091 0.000 1.086 1077 L CA 1.585 56.437 54.840 0.020 0.000 0.760 1077 L CB -0.544 41.509 42.059 -0.009 0.000 0.910 1077 L HN 0.173 nan 8.230 nan 0.000 0.437 1078 L N -1.145 120.109 121.223 0.051 0.000 2.240 1078 L HA -0.131 4.207 4.340 -0.004 0.000 0.211 1078 L C 2.392 179.308 176.870 0.076 0.000 1.106 1078 L CA 0.621 55.522 54.840 0.102 0.000 0.793 1078 L CB -0.268 41.822 42.059 0.053 0.000 0.927 1078 L HN 0.270 nan 8.230 nan 0.000 0.446 1079 E N 0.179 120.400 120.200 0.034 0.000 2.072 1079 E HA -0.148 4.200 4.350 -0.004 0.000 0.191 1079 E C 1.341 177.952 176.600 0.018 0.000 0.985 1079 E CA 0.637 57.047 56.400 0.017 0.000 0.801 1079 E CB -0.303 29.393 29.700 -0.005 0.000 0.750 1079 E HN 0.406 nan 8.360 nan 0.000 0.452 1080 C N 0.000 119.311 119.300 0.018 0.000 2.653 1080 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 1080 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1080 C CB 0.000 27.744 27.740 0.006 0.000 2.134 1080 C HN 0.000 nan 8.230 nan 0.000 0.568