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 3hkv_1_A DATA FIRST_RESID 817 DATA SEQUENCE WNNLERLAEN TGEFQEVVRA FYDTLDAARS SIRVVRVERV SHPLLQQQYE DATA SEQUENCE LYRERLLQRC ERRPVEQVLY HGTTAPAVPD ICAHGFNRSF CGRNATVYGK DATA SEQUENCE GVYFAKRASL SVQDRYSPPN ADGHKAVFVA RVLTGDYGQG RRGLRAPPLR DATA SEQUENCE GPGHVLLRYD SAMDCICQPS IFVIFHDTQA LPTHLITCEH VP 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 817 W HA 0.000 nan 4.660 nan 0.000 0.303 817 W C 0.000 176.481 176.519 -0.064 0.000 1.175 817 W CA 0.000 57.312 57.345 -0.056 0.000 1.226 817 W CB 0.000 29.434 29.460 -0.043 0.000 1.126 818 N N 1.614 120.396 118.700 0.137 0.000 2.520 818 N HA 0.117 4.858 4.740 0.001 0.000 0.273 818 N C 0.667 176.187 175.510 0.018 0.000 1.155 818 N CA 0.698 53.791 53.050 0.071 0.000 0.967 818 N CB 0.714 39.234 38.487 0.055 0.000 1.092 818 N HN -0.066 nan 8.380 nan 0.000 0.457 819 N N 2.248 120.951 118.700 0.004 0.000 2.388 819 N HA 0.147 4.888 4.740 0.001 0.000 0.176 819 N C -0.540 174.968 175.510 -0.004 0.000 1.062 819 N CA 0.366 53.401 53.050 -0.024 0.000 0.895 819 N CB 0.414 38.877 38.487 -0.040 0.000 1.018 819 N HN 0.455 nan 8.380 nan 0.000 0.456 820 L N 0.753 121.983 121.223 0.011 0.000 2.362 820 L HA 0.399 4.739 4.340 0.001 0.000 0.275 820 L C -0.657 176.225 176.870 0.019 0.000 0.998 820 L CA -0.485 54.366 54.840 0.019 0.000 0.820 820 L CB 2.602 44.677 42.059 0.026 0.000 1.270 820 L HN -0.056 nan 8.230 nan 0.000 0.415 821 E N 3.821 124.034 120.200 0.021 0.000 2.244 821 E HA 0.265 4.615 4.350 0.001 0.000 0.260 821 E C -0.754 175.873 176.600 0.045 0.000 0.884 821 E CA -0.790 55.627 56.400 0.028 0.000 0.777 821 E CB 1.602 31.315 29.700 0.022 0.000 1.197 821 E HN 0.431 nan 8.360 nan 0.000 0.416 822 R N 4.832 125.358 120.500 0.044 0.000 2.489 822 R HA 0.171 4.511 4.340 0.001 0.000 0.287 822 R C -0.568 175.778 176.300 0.076 0.000 1.053 822 R CA -0.042 56.094 56.100 0.059 0.000 1.036 822 R CB 0.403 30.728 30.300 0.042 0.000 0.966 822 R HN 0.537 nan 8.270 nan 0.000 0.432 823 L N 3.940 125.241 121.223 0.129 0.000 2.312 823 L HA 0.396 4.736 4.340 0.001 0.000 0.281 823 L C 0.485 177.408 176.870 0.088 0.000 1.070 823 L CA -0.818 54.113 54.840 0.152 0.000 0.805 823 L CB 1.554 43.772 42.059 0.264 0.000 1.174 823 L HN 0.758 nan 8.230 nan 0.000 0.434 824 A N 2.324 125.146 122.820 0.004 0.000 2.425 824 A HA 0.127 4.447 4.320 0.001 0.000 0.249 824 A C 1.054 178.433 177.584 -0.341 0.000 1.084 824 A CA -0.222 51.740 52.037 -0.125 0.000 0.781 824 A CB 0.219 19.170 19.000 -0.082 0.000 1.019 824 A HN 0.932 nan 8.150 nan 0.000 0.490 825 E N 0.967 120.773 120.200 -0.657 0.000 2.160 825 E HA -0.182 4.168 4.350 0.001 0.000 0.195 825 E C 0.328 176.612 176.600 -0.527 0.000 0.991 825 E CA 1.208 56.881 56.400 -1.211 0.000 0.810 825 E CB 0.029 29.194 29.700 -0.891 0.000 0.742 825 E HN 0.688 nan 8.360 nan 0.000 0.466 826 N N 1.295 119.841 118.700 -0.257 0.000 3.209 826 N HA -0.013 4.728 4.740 0.001 0.000 0.309 826 N C -1.378 174.105 175.510 -0.044 0.000 1.384 826 N CA 0.037 53.022 53.050 -0.109 0.000 1.173 826 N CB -0.012 38.425 38.487 -0.083 0.000 1.460 826 N HN 0.005 nan 8.380 nan 0.000 0.534 827 T N -4.563 109.992 114.554 0.001 0.000 2.906 827 T HA 0.536 4.886 4.350 0.001 0.000 0.295 827 T C 1.319 176.080 174.700 0.102 0.000 1.075 827 T CA -0.648 61.484 62.100 0.054 0.000 1.005 827 T CB 1.324 70.235 68.868 0.070 0.000 1.136 827 T HN -0.012 nan 8.240 nan 0.000 0.498 828 G N -0.039 108.807 108.800 0.078 0.000 2.422 828 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 828 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 828 G C 1.089 176.041 174.900 0.085 0.000 1.146 828 G CA 0.965 46.110 45.100 0.075 0.000 0.769 828 G HN 0.902 nan 8.290 nan 0.000 0.547 829 E N -0.520 119.737 120.200 0.096 0.000 2.047 829 E HA -0.101 4.249 4.350 0.001 0.000 0.191 829 E C 2.057 178.695 176.600 0.063 0.000 0.987 829 E CA 0.494 56.940 56.400 0.078 0.000 0.799 829 E CB -0.261 29.506 29.700 0.111 0.000 0.752 829 E HN 0.393 nan 8.360 nan 0.000 0.449 830 F N 1.724 121.663 119.950 -0.017 0.000 2.091 830 F HA -0.259 4.268 4.527 0.000 0.000 0.299 830 F C 2.334 178.121 175.800 -0.022 0.000 1.103 830 F CA 1.897 59.879 58.000 -0.029 0.000 1.228 830 F CB -0.011 38.985 39.000 -0.008 0.000 0.984 830 F HN 0.052 nan 8.300 nan 0.000 0.477 831 Q N -0.288 119.676 119.800 0.272 0.000 2.123 831 Q HA -0.225 4.115 4.340 0.001 0.000 0.199 831 Q C 2.209 178.237 176.000 0.048 0.000 0.966 831 Q CA 1.593 57.514 55.803 0.197 0.000 0.845 831 Q CB -0.324 28.526 28.738 0.187 0.000 0.907 831 Q HN 0.612 nan 8.270 nan 0.000 0.439 832 E N 0.377 120.590 120.200 0.021 0.000 2.051 832 E HA -0.173 4.177 4.350 0.001 0.000 0.192 832 E C 1.995 178.566 176.600 -0.049 0.000 0.991 832 E CA 1.178 57.576 56.400 -0.003 0.000 0.799 832 E CB 0.175 29.874 29.700 -0.002 0.000 0.748 832 E HN 0.100 nan 8.360 nan 0.000 0.449 833 V N 0.541 120.361 119.914 -0.158 0.000 2.332 833 V HA -0.246 3.874 4.120 0.001 0.000 0.248 833 V C 2.394 178.408 176.094 -0.133 0.000 1.055 833 V CA 1.507 63.671 62.300 -0.226 0.000 1.038 833 V CB -0.285 31.247 31.823 -0.486 0.000 0.651 833 V HN 0.227 nan 8.190 nan 0.000 0.450 834 V N -0.428 119.368 119.914 -0.197 0.000 2.453 834 V HA -0.183 3.937 4.120 0.001 0.000 0.247 834 V C 2.576 178.796 176.094 0.210 0.000 1.048 834 V CA 1.707 63.979 62.300 -0.047 0.000 1.049 834 V CB -0.746 30.978 31.823 -0.166 0.000 0.672 834 V HN 0.456 nan 8.190 nan 0.000 0.457 835 R N 0.240 120.819 120.500 0.132 0.000 2.073 835 R HA -0.125 4.216 4.340 0.001 0.000 0.234 835 R C 2.458 178.852 176.300 0.156 0.000 1.134 835 R CA 1.535 57.725 56.100 0.151 0.000 0.952 835 R CB -0.607 29.744 30.300 0.086 0.000 0.850 835 R HN 0.522 nan 8.270 nan 0.000 0.433 836 A N 0.718 123.619 122.820 0.136 0.000 1.933 836 A HA -0.195 4.126 4.320 0.001 0.000 0.218 836 A C 1.921 179.634 177.584 0.216 0.000 1.175 836 A CA 1.077 53.213 52.037 0.165 0.000 0.628 836 A CB -0.571 18.526 19.000 0.161 0.000 0.814 836 A HN 0.339 nan 8.150 nan 0.000 0.444 837 F N -0.686 119.275 119.950 0.018 0.000 2.075 837 F HA -0.156 4.372 4.527 0.001 0.000 0.297 837 F C 2.132 177.776 175.800 -0.261 0.000 1.113 837 F CA 1.671 59.556 58.000 -0.192 0.000 1.218 837 F CB -0.653 38.184 39.000 -0.273 0.000 0.984 837 F HN 0.308 nan 8.300 nan 0.000 0.472 838 Y N 0.636 120.893 120.300 -0.071 0.000 2.224 838 Y HA -0.223 4.327 4.550 0.001 0.000 0.289 838 Y C 2.311 178.122 175.900 -0.148 0.000 1.146 838 Y CA 1.465 59.463 58.100 -0.169 0.000 1.182 838 Y CB -0.642 37.792 38.460 -0.044 0.000 0.983 838 Y HN 0.059 nan 8.280 nan 0.000 0.524 839 D N -0.951 119.487 120.400 0.065 0.000 2.221 839 D HA -0.135 4.505 4.640 0.001 0.000 0.204 839 D C 1.709 177.994 176.300 -0.026 0.000 0.982 839 D CA 1.864 55.883 54.000 0.031 0.000 0.857 839 D CB -0.425 40.408 40.800 0.056 0.000 0.934 839 D HN 0.402 nan 8.370 nan 0.000 0.475 840 T N -2.302 112.192 114.554 -0.101 0.000 3.215 840 T HA 0.171 4.521 4.350 0.001 0.000 0.271 840 T C 1.206 175.753 174.700 -0.255 0.000 1.012 840 T CA -0.371 61.651 62.100 -0.130 0.000 0.899 840 T CB 0.021 68.858 68.868 -0.053 0.000 1.089 840 T HN -0.138 nan 8.240 nan 0.000 0.552 841 L N 1.427 122.457 121.223 -0.323 0.000 2.418 841 L HA 0.252 4.592 4.340 0.001 0.000 0.218 841 L C 0.790 177.541 176.870 -0.199 0.000 1.125 841 L CA 1.038 55.645 54.840 -0.388 0.000 0.835 841 L CB -0.988 40.753 42.059 -0.530 0.000 0.953 841 L HN 0.364 nan 8.230 nan 0.000 0.454 842 D N -1.118 119.210 120.400 -0.119 0.000 3.528 842 D HA -0.352 4.288 4.640 0.001 0.000 0.163 842 D C 1.430 177.699 176.300 -0.053 0.000 1.069 842 D CA 1.552 55.512 54.000 -0.067 0.000 1.082 842 D CB -1.098 39.666 40.800 -0.060 0.000 0.538 842 D HN 0.197 nan 8.370 nan 0.000 0.579 843 A N 0.411 123.206 122.820 -0.041 0.000 2.024 843 A HA 0.120 4.440 4.320 0.001 0.000 0.220 843 A C 2.155 179.720 177.584 -0.032 0.000 1.164 843 A CA 3.462 55.483 52.037 -0.026 0.000 0.643 843 A CB -0.670 18.321 19.000 -0.015 0.000 0.806 843 A HN 0.746 nan 8.150 nan 0.000 0.451 844 A N -0.714 122.069 122.820 -0.063 0.000 2.168 844 A HA 0.020 4.341 4.320 0.001 0.000 0.215 844 A C 1.972 179.507 177.584 -0.081 0.000 1.152 844 A CA 0.972 52.955 52.037 -0.089 0.000 0.716 844 A CB -0.424 18.490 19.000 -0.143 0.000 0.794 844 A HN 0.536 nan 8.150 nan 0.000 0.465 845 R N -0.131 120.345 120.500 -0.040 0.000 2.140 845 R HA -0.164 4.176 4.340 0.001 0.000 0.250 845 R C 2.251 178.612 176.300 0.103 0.000 1.150 845 R CA 1.997 58.143 56.100 0.077 0.000 0.966 845 R CB -0.324 30.017 30.300 0.068 0.000 0.869 845 R HN 0.486 nan 8.270 nan 0.000 0.445 846 S N -0.743 114.976 115.700 0.031 0.000 2.453 846 S HA -0.012 4.458 4.470 0.001 0.000 0.231 846 S C 1.293 175.904 174.600 0.019 0.000 1.005 846 S CA 1.145 59.358 58.200 0.022 0.000 0.949 846 S CB 0.306 63.512 63.200 0.010 0.000 0.774 846 S HN 0.278 nan 8.310 nan 0.000 0.510 847 S N 0.207 115.898 115.700 -0.015 0.000 2.603 847 S HA 0.381 4.852 4.470 0.001 0.000 0.232 847 S C -0.005 174.492 174.600 -0.171 0.000 1.016 847 S CA -0.269 57.890 58.200 -0.068 0.000 0.976 847 S CB 0.519 63.665 63.200 -0.090 0.000 0.921 847 S HN 0.209 nan 8.310 nan 0.000 0.516 848 I N 2.402 122.925 120.570 -0.078 0.000 2.406 848 I HA 0.446 4.617 4.170 0.001 0.000 0.290 848 I C -0.010 176.184 176.117 0.127 0.000 0.999 848 I CA -0.418 60.839 61.300 -0.071 0.000 1.124 848 I CB 1.533 39.448 38.000 -0.142 0.000 1.289 848 I HN 0.047 nan 8.210 nan 0.000 0.441 849 R N 5.279 125.842 120.500 0.105 0.000 2.445 849 R HA 0.575 4.915 4.340 0.001 0.000 0.308 849 R C -1.297 175.077 176.300 0.123 0.000 0.961 849 R CA -0.571 55.626 56.100 0.162 0.000 0.862 849 R CB 1.942 32.303 30.300 0.101 0.000 1.144 849 R HN 0.383 nan 8.270 nan 0.000 0.447 850 V N 5.666 125.683 119.914 0.172 0.000 2.470 850 V HA 0.019 4.140 4.120 0.001 0.000 0.276 850 V C 1.220 177.339 176.094 0.042 0.000 1.040 850 V CA 0.019 62.354 62.300 0.057 0.000 1.008 850 V CB 1.396 33.263 31.823 0.073 0.000 0.990 850 V HN 0.711 nan 8.190 nan 0.000 0.477 851 V N 4.997 124.875 119.914 -0.060 0.000 2.500 851 V HA 0.173 4.293 4.120 0.001 0.000 0.243 851 V C 0.909 176.985 176.094 -0.030 0.000 1.039 851 V CA 1.132 63.373 62.300 -0.097 0.000 1.053 851 V CB -0.129 31.489 31.823 -0.341 0.000 0.695 851 V HN 0.876 nan 8.190 nan 0.000 0.463 852 R N -0.774 119.710 120.500 -0.027 0.000 2.604 852 R HA 0.533 4.873 4.340 0.001 0.000 0.261 852 R C -2.386 173.920 176.300 0.010 0.000 1.080 852 R CA -0.339 55.782 56.100 0.036 0.000 0.917 852 R CB 2.413 32.696 30.300 -0.029 0.000 1.252 852 R HN 0.011 nan 8.270 nan 0.000 0.456 853 V N 2.755 122.733 119.914 0.107 0.000 2.540 853 V HA 0.469 4.589 4.120 0.001 0.000 0.302 853 V C -0.670 175.474 176.094 0.083 0.000 1.035 853 V CA -0.751 61.548 62.300 -0.002 0.000 0.873 853 V CB 1.907 33.630 31.823 -0.167 0.000 0.992 853 V HN 0.772 nan 8.190 nan 0.000 0.428 854 E N 2.562 122.793 120.200 0.051 0.000 2.238 854 E HA 0.510 4.860 4.350 0.001 0.000 0.267 854 E C -0.657 176.008 176.600 0.108 0.000 0.887 854 E CA -0.892 55.551 56.400 0.072 0.000 0.769 854 E CB 2.580 32.292 29.700 0.020 0.000 1.187 854 E HN 0.520 nan 8.360 nan 0.000 0.416 855 R N 2.144 122.695 120.500 0.085 0.000 2.340 855 R HA 0.276 4.617 4.340 0.001 0.000 0.300 855 R C -0.918 175.347 176.300 -0.058 0.000 1.069 855 R CA -0.312 55.766 56.100 -0.037 0.000 0.984 855 R CB 0.632 30.919 30.300 -0.022 0.000 1.003 855 R HN 0.271 nan 8.270 nan 0.000 0.459 856 V N 3.092 122.940 119.914 -0.111 0.000 2.481 856 V HA 0.289 4.409 4.120 0.001 0.000 0.286 856 V C -0.025 176.032 176.094 -0.061 0.000 1.042 856 V CA -0.404 61.876 62.300 -0.033 0.000 0.928 856 V CB 1.542 33.388 31.823 0.039 0.000 0.986 856 V HN 0.783 nan 8.190 nan 0.000 0.462 857 S N 3.027 118.709 115.700 -0.029 0.000 2.647 857 S HA 0.549 5.020 4.470 0.001 0.000 0.300 857 S C -1.053 173.553 174.600 0.011 0.000 1.129 857 S CA -0.489 57.695 58.200 -0.026 0.000 1.029 857 S CB 0.539 63.716 63.200 -0.038 0.000 1.007 857 S HN 0.872 nan 8.310 nan 0.000 0.484 858 H N 5.786 124.803 119.070 -0.088 0.000 2.852 858 H HA 0.358 4.914 4.556 0.001 0.000 0.274 858 H C -2.659 172.626 175.328 -0.071 0.000 1.321 858 H CA -1.567 54.427 56.048 -0.090 0.000 1.582 858 H CB 1.537 31.229 29.762 -0.116 0.000 1.699 858 H HN 0.367 nan 8.280 nan 0.000 0.546 859 P HA -0.171 nan 4.420 nan 0.000 0.215 859 P C 1.765 179.134 177.300 0.115 0.000 1.153 859 P CA 0.663 63.808 63.100 0.075 0.000 0.853 859 P CB 0.500 32.201 31.700 0.001 0.000 0.788 860 L N -0.752 120.590 121.223 0.198 0.000 2.027 860 L HA -0.101 4.239 4.340 0.001 0.000 0.206 860 L C 2.117 179.023 176.870 0.059 0.000 1.074 860 L CA 1.745 56.667 54.840 0.137 0.000 0.745 860 L CB -1.608 40.552 42.059 0.168 0.000 0.898 860 L HN -0.141 nan 8.230 nan 0.000 0.433 861 L N -0.241 120.935 121.223 -0.078 0.000 2.083 861 L HA -0.223 4.117 4.340 0.001 0.000 0.209 861 L C 2.569 179.395 176.870 -0.073 0.000 1.083 861 L CA 2.200 56.872 54.840 -0.281 0.000 0.752 861 L CB -0.910 40.656 42.059 -0.821 0.000 0.899 861 L HN 0.651 nan 8.230 nan 0.000 0.433 862 Q N -1.056 118.725 119.800 -0.032 0.000 2.084 862 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 862 Q C 2.148 178.204 176.000 0.093 0.000 0.978 862 Q CA 1.928 57.742 55.803 0.019 0.000 0.844 862 Q CB -0.126 28.613 28.738 0.002 0.000 0.898 862 Q HN 0.689 nan 8.270 nan 0.000 0.426 863 Q N -0.205 119.633 119.800 0.064 0.000 2.119 863 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 863 Q C 2.153 178.195 176.000 0.070 0.000 0.972 863 Q CA 1.466 57.306 55.803 0.061 0.000 0.847 863 Q CB 0.030 28.791 28.738 0.039 0.000 0.903 863 Q HN 0.507 nan 8.270 nan 0.000 0.433 864 Q N -0.391 119.452 119.800 0.071 0.000 2.079 864 Q HA -0.202 4.138 4.340 0.001 0.000 0.200 864 Q C 1.791 177.865 176.000 0.122 0.000 0.974 864 Q CA 1.387 57.234 55.803 0.073 0.000 0.840 864 Q CB -0.205 28.567 28.738 0.057 0.000 0.898 864 Q HN 0.411 nan 8.270 nan 0.000 0.430 865 Y N 1.825 122.137 120.300 0.020 0.000 2.128 865 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 865 Y C 1.829 177.747 175.900 0.030 0.000 1.154 865 Y CA 1.819 59.931 58.100 0.020 0.000 1.149 865 Y CB 0.088 38.525 38.460 -0.040 0.000 0.976 865 Y HN 0.084 nan 8.280 nan 0.000 0.505 866 E N 0.061 120.338 120.200 0.128 0.000 2.110 866 E HA -0.201 4.149 4.350 0.001 0.000 0.193 866 E C 2.176 178.765 176.600 -0.017 0.000 0.988 866 E CA 1.394 57.818 56.400 0.041 0.000 0.804 866 E CB -0.242 29.508 29.700 0.083 0.000 0.745 866 E HN 0.509 nan 8.360 nan 0.000 0.458 867 L N -0.177 121.051 121.223 0.007 0.000 2.056 867 L HA -0.194 4.147 4.340 0.001 0.000 0.207 867 L C 2.391 179.263 176.870 0.004 0.000 1.078 867 L CA 1.242 56.080 54.840 -0.004 0.000 0.749 867 L CB -0.396 41.658 42.059 -0.009 0.000 0.901 867 L HN 0.247 nan 8.230 nan 0.000 0.433 868 Y N 0.473 120.679 120.300 -0.157 0.000 2.200 868 Y HA -0.290 4.260 4.550 0.000 0.000 0.290 868 Y C 3.002 178.767 175.900 -0.224 0.000 1.137 868 Y CA 1.205 59.195 58.100 -0.184 0.000 1.163 868 Y CB 0.087 38.419 38.460 -0.212 0.000 0.988 868 Y HN 0.044 nan 8.280 nan 0.000 0.518 869 R N 0.843 121.261 120.500 -0.136 0.000 2.083 869 R HA -0.253 4.087 4.340 0.001 0.000 0.237 869 R C 2.274 178.530 176.300 -0.073 0.000 1.137 869 R CA 2.070 58.042 56.100 -0.213 0.000 0.951 869 R CB -0.433 29.671 30.300 -0.328 0.000 0.851 869 R HN 0.499 nan 8.270 nan 0.000 0.434 870 E N -0.066 120.106 120.200 -0.046 0.000 2.058 870 E HA -0.229 4.122 4.350 0.001 0.000 0.194 870 E C 1.990 178.582 176.600 -0.014 0.000 0.997 870 E CA 1.133 57.519 56.400 -0.025 0.000 0.801 870 E CB 0.067 29.755 29.700 -0.020 0.000 0.746 870 E HN 0.200 nan 8.360 nan 0.000 0.450 871 R N 0.179 120.676 120.500 -0.005 0.000 2.105 871 R HA -0.134 4.207 4.340 0.001 0.000 0.239 871 R C 2.361 178.671 176.300 0.017 0.000 1.135 871 R CA 0.675 56.771 56.100 -0.007 0.000 0.967 871 R CB -0.967 29.309 30.300 -0.039 0.000 0.861 871 R HN 0.278 nan 8.270 nan 0.000 0.442 872 L N 0.702 121.956 121.223 0.052 0.000 2.109 872 L HA -0.016 4.324 4.340 0.001 0.000 0.207 872 L C 2.266 179.141 176.870 0.008 0.000 1.086 872 L CA 1.311 56.182 54.840 0.051 0.000 0.760 872 L CB -0.636 41.454 42.059 0.052 0.000 0.910 872 L HN 0.073 nan 8.230 nan 0.000 0.437 873 L N -1.446 119.771 121.223 -0.010 0.000 2.083 873 L HA -0.244 4.096 4.340 0.001 0.000 0.209 873 L C 2.484 179.349 176.870 -0.009 0.000 1.083 873 L CA 1.088 55.919 54.840 -0.015 0.000 0.752 873 L CB -0.428 41.618 42.059 -0.021 0.000 0.899 873 L HN 0.346 nan 8.230 nan 0.000 0.433 874 Q N -0.719 119.077 119.800 -0.008 0.000 2.123 874 Q HA -0.169 4.172 4.340 0.001 0.000 0.199 874 Q C 2.361 178.357 176.000 -0.006 0.000 0.966 874 Q CA 1.178 56.976 55.803 -0.009 0.000 0.845 874 Q CB -0.032 28.699 28.738 -0.012 0.000 0.907 874 Q HN 0.322 nan 8.270 nan 0.000 0.439 875 R N -0.480 120.018 120.500 -0.002 0.000 2.100 875 R HA 0.050 4.390 4.340 0.001 0.000 0.220 875 R C -0.071 176.230 176.300 0.002 0.000 1.091 875 R CA 0.341 56.441 56.100 -0.000 0.000 0.986 875 R CB 0.240 30.543 30.300 0.005 0.000 0.888 875 R HN 0.204 nan 8.270 nan 0.000 0.444 876 C N 1.335 120.638 119.300 0.004 0.000 2.369 876 C HA 0.187 4.648 4.460 0.001 0.000 0.358 876 C C 1.512 176.501 174.990 -0.002 0.000 1.274 876 C CA -0.783 58.237 59.018 0.003 0.000 1.935 876 C CB 1.407 29.149 27.740 0.002 0.000 2.431 876 C HN 0.475 nan 8.230 nan 0.000 0.545 877 E N 1.843 122.042 120.200 -0.002 0.000 2.250 877 E HA 0.036 4.386 4.350 0.001 0.000 0.192 877 E C 0.763 177.359 176.600 -0.006 0.000 0.986 877 E CA 0.557 56.955 56.400 -0.004 0.000 0.849 877 E CB 0.265 29.964 29.700 -0.003 0.000 0.797 877 E HN 0.640 nan 8.360 nan 0.000 0.482 878 R N 0.413 120.908 120.500 -0.009 0.000 2.577 878 R HA 0.332 4.672 4.340 0.001 0.000 0.269 878 R C 0.141 176.433 176.300 -0.013 0.000 1.084 878 R CA -0.290 55.802 56.100 -0.014 0.000 1.163 878 R CB 0.788 31.071 30.300 -0.028 0.000 1.100 878 R HN -0.120 nan 8.270 nan 0.000 0.547 879 R N 1.192 121.687 120.500 -0.009 0.000 2.740 879 R HA 0.415 4.755 4.340 0.001 0.000 0.273 879 R C -2.365 173.939 176.300 0.006 0.000 0.998 879 R CA -1.793 54.304 56.100 -0.005 0.000 0.900 879 R CB 1.041 31.338 30.300 -0.004 0.000 1.223 879 R HN 0.642 nan 8.270 nan 0.000 0.466 880 P HA 0.291 nan 4.420 nan 0.000 0.281 880 P C 0.275 177.563 177.300 -0.020 0.000 1.249 880 P CA -0.495 62.598 63.100 -0.012 0.000 0.810 880 P CB 1.306 32.993 31.700 -0.021 0.000 1.008 881 V N 0.226 120.117 119.914 -0.039 0.000 3.174 881 V HA 0.042 4.162 4.120 0.001 0.000 0.254 881 V C 1.127 177.161 176.094 -0.101 0.000 1.120 881 V CA 0.984 63.251 62.300 -0.054 0.000 1.114 881 V CB -0.457 31.336 31.823 -0.050 0.000 0.756 881 V HN 0.720 nan 8.190 nan 0.000 0.467 882 E N 0.146 120.285 120.200 -0.101 0.000 2.248 882 E HA 0.516 4.866 4.350 0.001 0.000 0.267 882 E C -1.072 175.444 176.600 -0.139 0.000 0.877 882 E CA -0.516 55.812 56.400 -0.120 0.000 0.759 882 E CB 1.553 31.216 29.700 -0.063 0.000 1.182 882 E HN 0.356 nan 8.360 nan 0.000 0.418 883 Q N 1.674 121.350 119.800 -0.206 0.000 2.389 883 Q HA 0.395 4.735 4.340 0.001 0.000 0.277 883 Q C -1.243 174.620 176.000 -0.229 0.000 1.082 883 Q CA -1.071 54.597 55.803 -0.225 0.000 0.810 883 Q CB 2.801 31.327 28.738 -0.354 0.000 1.374 883 Q HN 0.352 nan 8.270 nan 0.000 0.422 884 V N 3.529 123.332 119.914 -0.186 0.000 2.455 884 V HA 0.347 4.468 4.120 0.001 0.000 0.273 884 V C -0.114 175.808 176.094 -0.287 0.000 1.045 884 V CA 0.120 62.289 62.300 -0.218 0.000 0.976 884 V CB 0.092 31.817 31.823 -0.163 0.000 0.993 884 V HN 0.527 nan 8.190 nan 0.000 0.475 885 L N 4.476 125.493 121.223 -0.344 0.000 2.341 885 L HA 0.645 4.985 4.340 0.001 0.000 0.254 885 L C -1.307 175.379 176.870 -0.307 0.000 1.040 885 L CA -0.953 53.727 54.840 -0.268 0.000 0.837 885 L CB 2.306 44.296 42.059 -0.116 0.000 1.425 885 L HN 0.413 nan 8.230 nan 0.000 0.414 886 Y N -1.044 119.399 120.300 0.240 0.000 2.420 886 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 886 Y C -0.445 175.637 175.900 0.304 0.000 1.094 886 Y CA -0.518 57.745 58.100 0.271 0.000 1.126 886 Y CB 1.457 40.038 38.460 0.202 0.000 1.217 886 Y HN 0.401 nan 8.280 nan 0.000 0.462 887 H N 0.762 120.045 119.070 0.356 0.000 3.078 887 H HA 0.506 5.063 4.556 0.001 0.000 0.319 887 H C -0.211 175.293 175.328 0.292 0.000 0.995 887 H CA -0.650 55.488 56.048 0.151 0.000 1.417 887 H CB 0.669 30.386 29.762 -0.076 0.000 1.598 887 H HN 0.877 nan 8.280 nan 0.000 0.515 888 G N 2.931 111.650 108.800 -0.136 0.000 2.442 888 G HA2 0.424 4.384 3.960 0.001 0.000 0.249 888 G HA3 0.424 4.384 3.960 0.001 0.000 0.249 888 G C -0.391 174.441 174.900 -0.112 0.000 1.263 888 G CA 0.112 45.204 45.100 -0.013 0.000 0.846 888 G HN 0.616 nan 8.290 nan 0.000 0.555 889 T N -0.989 113.637 114.554 0.120 0.000 2.778 889 T HA 0.681 5.031 4.350 0.001 0.000 0.293 889 T C 0.331 175.121 174.700 0.149 0.000 1.144 889 T CA 0.010 62.212 62.100 0.170 0.000 1.010 889 T CB 1.188 70.286 68.868 0.382 0.000 1.325 889 T HN 0.875 nan 8.240 nan 0.000 0.515 890 T N 0.297 114.939 114.554 0.147 0.000 2.913 890 T HA 0.621 4.972 4.350 0.001 0.000 0.287 890 T C 1.690 176.462 174.700 0.120 0.000 1.008 890 T CA -0.012 62.154 62.100 0.110 0.000 1.067 890 T CB 0.974 69.896 68.868 0.090 0.000 0.996 890 T HN 0.771 nan 8.240 nan 0.000 0.513 891 A N 2.939 125.813 122.820 0.091 0.000 1.903 891 A HA -0.017 4.303 4.320 0.001 0.000 0.219 891 A C 0.268 177.909 177.584 0.095 0.000 1.191 891 A CA 1.526 53.614 52.037 0.085 0.000 0.638 891 A CB -1.917 17.121 19.000 0.064 0.000 0.823 891 A HN 0.846 nan 8.150 nan 0.000 0.451 892 P HA 0.004 nan 4.420 nan 0.000 0.222 892 P C 1.292 178.660 177.300 0.113 0.000 1.153 892 P CA 1.523 64.675 63.100 0.086 0.000 0.798 892 P CB -0.121 31.619 31.700 0.066 0.000 0.796 893 A N -0.082 122.821 122.820 0.139 0.000 2.168 893 A HA 0.000 4.321 4.320 0.001 0.000 0.215 893 A C 2.288 180.001 177.584 0.214 0.000 1.152 893 A CA 0.697 52.837 52.037 0.172 0.000 0.716 893 A CB -1.404 17.709 19.000 0.188 0.000 0.794 893 A HN 0.013 nan 8.150 nan 0.000 0.465 894 V N 1.224 121.277 119.914 0.231 0.000 2.255 894 V HA -0.177 3.943 4.120 0.001 0.000 0.247 894 V C -0.171 176.066 176.094 0.238 0.000 1.051 894 V CA 2.595 65.078 62.300 0.304 0.000 1.018 894 V CB -1.363 30.572 31.823 0.186 0.000 0.641 894 V HN 0.438 nan 8.190 nan 0.000 0.445 895 P HA -0.082 nan 4.420 nan 0.000 0.221 895 P C 1.078 178.441 177.300 0.105 0.000 1.150 895 P CA 1.258 64.425 63.100 0.112 0.000 0.800 895 P CB -0.014 31.739 31.700 0.089 0.000 0.787 896 D N -0.270 120.228 120.400 0.162 0.000 2.123 896 D HA -0.048 4.592 4.640 0.001 0.000 0.200 896 D C 2.124 178.485 176.300 0.101 0.000 0.976 896 D CA 0.857 55.010 54.000 0.254 0.000 0.831 896 D CB -0.378 40.641 40.800 0.365 0.000 0.974 896 D HN 0.181 nan 8.370 nan 0.000 0.469 897 I N 0.679 121.246 120.570 -0.006 0.000 2.226 897 I HA -0.281 3.890 4.170 0.001 0.000 0.245 897 I C 2.513 178.429 176.117 -0.334 0.000 1.100 897 I CA 0.671 61.770 61.300 -0.334 0.000 1.374 897 I CB -0.132 37.458 38.000 -0.684 0.000 1.057 897 I HN 0.066 nan 8.210 nan 0.000 0.413 898 C N 0.677 119.918 119.300 -0.099 0.000 2.425 898 C HA -0.115 4.346 4.460 0.001 0.000 0.277 898 C C 3.098 178.031 174.990 -0.094 0.000 1.280 898 C CA 0.936 59.931 59.018 -0.039 0.000 1.744 898 C CB -1.309 26.470 27.740 0.064 0.000 1.989 898 C HN 0.597 nan 8.230 nan 0.000 0.491 899 A N -0.950 121.753 122.820 -0.196 0.000 1.970 899 A HA -0.064 4.256 4.320 0.001 0.000 0.216 899 A C 1.708 178.918 177.584 -0.624 0.000 1.170 899 A CA 1.247 53.005 52.037 -0.466 0.000 0.645 899 A CB -0.407 18.242 19.000 -0.585 0.000 0.816 899 A HN 0.774 nan 8.150 nan 0.000 0.447 900 H N -1.789 117.197 119.070 -0.141 0.000 3.233 900 H HA 0.341 4.897 4.556 0.000 0.000 0.263 900 H C 1.246 176.344 175.328 -0.383 0.000 1.168 900 H CA 0.354 56.183 56.048 -0.366 0.000 1.159 900 H CB 0.212 29.309 29.762 -1.108 0.000 1.593 900 H HN 0.623 nan 8.280 nan 0.000 0.580 901 G N 1.273 109.894 108.800 -0.298 0.000 2.693 901 G HA2 -0.256 3.705 3.960 0.001 0.000 0.226 901 G HA3 -0.256 3.705 3.960 0.001 0.000 0.226 901 G C -0.751 173.902 174.900 -0.412 0.000 1.354 901 G CA -0.529 44.321 45.100 -0.417 0.000 0.873 901 G HN 0.140 nan 8.290 nan 0.000 0.562 902 F N 1.805 121.692 119.950 -0.105 0.000 2.408 902 F HA 0.635 5.163 4.527 0.001 0.000 0.344 902 F C 0.961 176.773 175.800 0.019 0.000 1.112 902 F CA -0.355 57.589 58.000 -0.093 0.000 1.096 902 F CB 1.585 40.532 39.000 -0.089 0.000 1.129 902 F HN 0.569 nan 8.300 nan 0.000 0.486 903 N N 1.556 120.393 118.700 0.229 0.000 2.610 903 N HA 0.301 5.042 4.740 0.001 0.000 0.264 903 N C 0.379 175.996 175.510 0.179 0.000 1.348 903 N CA -0.733 52.460 53.050 0.238 0.000 0.819 903 N CB 2.325 41.047 38.487 0.392 0.000 1.521 903 N HN 0.554 nan 8.380 nan 0.000 0.497 904 R N -0.132 120.456 120.500 0.147 0.000 2.148 904 R HA -0.042 4.298 4.340 0.001 0.000 0.223 904 R C 2.019 178.364 176.300 0.075 0.000 1.088 904 R CA 1.106 57.269 56.100 0.106 0.000 0.985 904 R CB -0.049 30.307 30.300 0.094 0.000 0.880 904 R HN 0.469 nan 8.270 nan 0.000 0.451 905 S N -0.442 115.302 115.700 0.073 0.000 2.425 905 S HA -0.007 4.463 4.470 0.001 0.000 0.225 905 S C 1.375 175.827 174.600 -0.246 0.000 1.024 905 S CA 0.655 58.798 58.200 -0.095 0.000 0.951 905 S CB 0.076 63.182 63.200 -0.157 0.000 0.796 905 S HN 0.261 nan 8.310 nan 0.000 0.498 906 F N 0.636 120.604 119.950 0.028 0.000 2.694 906 F HA 0.438 4.965 4.527 0.000 0.000 0.292 906 F C 1.698 177.525 175.800 0.045 0.000 1.121 906 F CA -0.672 57.348 58.000 0.033 0.000 1.352 906 F CB -0.263 38.764 39.000 0.045 0.000 1.107 906 F HN 0.207 nan 8.300 nan 0.000 0.597 907 C N 0.598 120.025 119.300 0.211 0.000 2.640 907 C HA 0.569 5.029 4.460 0.001 0.000 0.330 907 C C 1.375 176.454 174.990 0.149 0.000 1.416 907 C CA -0.548 58.575 59.018 0.175 0.000 2.396 907 C CB -0.116 27.729 27.740 0.174 0.000 2.330 907 C HN 0.476 nan 8.230 nan 0.000 0.704 908 G N 0.455 109.356 108.800 0.169 0.000 2.507 908 G HA2 0.408 4.368 3.960 0.001 0.000 0.271 908 G HA3 0.408 4.368 3.960 0.001 0.000 0.271 908 G C -0.246 174.716 174.900 0.103 0.000 1.189 908 G CA -0.372 44.800 45.100 0.121 0.000 0.859 908 G HN 0.859 nan 8.290 nan 0.000 0.542 909 R N 0.536 121.072 120.500 0.061 0.000 2.756 909 R HA 0.009 4.350 4.340 0.001 0.000 0.264 909 R C 0.062 176.377 176.300 0.025 0.000 1.026 909 R CA 0.147 56.271 56.100 0.039 0.000 1.121 909 R CB 0.153 30.461 30.300 0.015 0.000 0.999 909 R HN 0.674 nan 8.270 nan 0.000 0.449 910 N N -0.082 118.611 118.700 -0.013 0.000 2.643 910 N HA 0.276 5.017 4.740 0.001 0.000 0.305 910 N C -0.477 174.855 175.510 -0.297 0.000 1.283 910 N CA -0.494 52.478 53.050 -0.130 0.000 0.946 910 N CB 1.051 39.510 38.487 -0.047 0.000 1.149 910 N HN 0.637 nan 8.380 nan 0.000 0.600 911 A N -0.391 122.008 122.820 -0.701 0.000 2.281 911 A HA 0.174 4.495 4.320 0.001 0.000 0.271 911 A C 1.075 178.366 177.584 -0.488 0.000 1.196 911 A CA 0.679 52.319 52.037 -0.661 0.000 0.807 911 A CB -0.030 18.474 19.000 -0.826 0.000 1.138 911 A HN 0.722 nan 8.150 nan 0.000 0.506 912 T N -2.807 111.619 114.554 -0.213 0.000 2.993 912 T HA 0.073 4.423 4.350 0.001 0.000 0.260 912 T C 1.205 175.942 174.700 0.062 0.000 0.939 912 T CA 0.945 63.050 62.100 0.009 0.000 0.886 912 T CB -0.426 68.438 68.868 -0.006 0.000 1.209 912 T HN 0.306 nan 8.240 nan 0.000 0.518 913 V N 0.926 120.805 119.914 -0.057 0.000 2.568 913 V HA -0.034 4.086 4.120 0.001 0.000 0.253 913 V C 1.498 177.373 176.094 -0.365 0.000 1.072 913 V CA 1.513 63.653 62.300 -0.267 0.000 1.084 913 V CB -0.910 30.610 31.823 -0.505 0.000 0.676 913 V HN 0.624 nan 8.190 nan 0.000 0.469 914 Y N 0.127 120.579 120.300 0.253 0.000 2.636 914 Y HA 0.606 5.156 4.550 0.001 0.000 0.260 914 Y C 1.008 177.003 175.900 0.159 0.000 1.177 914 Y CA -0.054 58.124 58.100 0.130 0.000 1.209 914 Y CB 0.555 39.018 38.460 0.005 0.000 1.166 914 Y HN 0.281 nan 8.280 nan 0.000 0.531 915 G N 0.453 109.448 108.800 0.325 0.000 2.392 915 G HA2 -0.069 3.892 3.960 0.001 0.000 0.677 915 G HA3 -0.069 3.892 3.960 0.001 0.000 0.677 915 G C -0.985 174.138 174.900 0.371 0.000 1.334 915 G CA -1.302 44.017 45.100 0.366 0.000 0.961 915 G HN 0.046 nan 8.290 nan 0.000 0.616 916 K N 1.088 121.716 120.400 0.380 0.000 2.363 916 K HA 0.494 4.815 4.320 0.001 0.000 0.240 916 K C 0.764 177.492 176.600 0.214 0.000 1.169 916 K CA 0.340 56.795 56.287 0.279 0.000 1.131 916 K CB 0.803 33.435 32.500 0.219 0.000 1.771 916 K HN 0.869 nan 8.250 nan 0.000 0.380 917 G N 0.002 108.786 108.800 -0.026 0.000 3.243 917 G HA2 0.415 4.376 3.960 0.001 0.000 0.248 917 G HA3 0.415 4.376 3.960 0.001 0.000 0.248 917 G C -1.037 173.819 174.900 -0.073 0.000 1.267 917 G CA -0.440 44.426 45.100 -0.390 0.000 0.906 917 G HN 0.112 nan 8.290 nan 0.000 0.592 918 V N 0.557 120.378 119.914 -0.156 0.000 2.394 918 V HA 0.384 4.504 4.120 0.001 0.000 0.282 918 V C -1.132 174.905 176.094 -0.095 0.000 1.031 918 V CA -0.503 61.773 62.300 -0.041 0.000 0.881 918 V CB 0.754 32.532 31.823 -0.074 0.000 0.982 918 V HN 0.521 nan 8.190 nan 0.000 0.451 919 Y N 4.211 124.339 120.300 -0.287 0.000 2.320 919 Y HA 0.605 5.155 4.550 0.001 0.000 0.334 919 Y C -0.234 175.414 175.900 -0.420 0.000 1.055 919 Y CA -0.344 57.619 58.100 -0.227 0.000 1.143 919 Y CB 1.304 39.652 38.460 -0.187 0.000 1.193 919 Y HN 0.510 nan 8.280 nan 0.000 0.477 920 F N 1.543 121.533 119.950 0.066 0.000 2.563 920 F HA 0.730 5.257 4.527 0.000 0.000 0.316 920 F C -0.158 175.699 175.800 0.095 0.000 1.076 920 F CA -1.016 57.019 58.000 0.059 0.000 0.921 920 F CB 1.793 40.761 39.000 -0.053 0.000 1.209 920 F HN 0.433 nan 8.300 nan 0.000 0.462 921 A N 2.526 125.520 122.820 0.291 0.000 2.330 921 A HA 0.481 4.801 4.320 0.001 0.000 0.327 921 A C 0.737 178.504 177.584 0.304 0.000 1.155 921 A CA -0.648 51.528 52.037 0.232 0.000 0.803 921 A CB 1.402 20.499 19.000 0.162 0.000 1.208 921 A HN 0.947 nan 8.150 nan 0.000 0.477 922 K N 0.988 121.541 120.400 0.255 0.000 2.097 922 K HA -0.031 4.290 4.320 0.001 0.000 0.205 922 K C 0.406 177.174 176.600 0.279 0.000 1.050 922 K CA 1.187 57.618 56.287 0.240 0.000 0.938 922 K CB 0.013 32.633 32.500 0.201 0.000 0.718 922 K HN 0.733 nan 8.250 nan 0.000 0.442 923 R N -0.749 119.873 120.500 0.203 0.000 2.514 923 R HA 0.312 4.652 4.340 0.001 0.000 0.301 923 R C 0.321 176.601 176.300 -0.034 0.000 0.962 923 R CA -0.083 56.074 56.100 0.096 0.000 0.882 923 R CB 1.677 31.987 30.300 0.018 0.000 1.143 923 R HN 0.054 nan 8.270 nan 0.000 0.452 924 A N 1.691 124.278 122.820 -0.388 0.000 2.067 924 A HA -0.156 4.164 4.320 0.001 0.000 0.219 924 A C 1.943 179.303 177.584 -0.373 0.000 1.158 924 A CA 1.655 53.292 52.037 -0.666 0.000 0.661 924 A CB -0.381 17.882 19.000 -1.229 0.000 0.801 924 A HN 0.833 nan 8.150 nan 0.000 0.452 925 S N -0.293 115.242 115.700 -0.275 0.000 2.419 925 S HA -0.175 4.296 4.470 0.001 0.000 0.235 925 S C 1.734 176.304 174.600 -0.051 0.000 1.019 925 S CA 1.464 59.565 58.200 -0.164 0.000 0.982 925 S CB -0.479 62.652 63.200 -0.114 0.000 0.789 925 S HN 0.409 nan 8.310 nan 0.000 0.490 926 L N 1.951 123.172 121.223 -0.002 0.000 2.049 926 L HA 0.150 4.491 4.340 0.001 0.000 0.203 926 L C 2.479 179.457 176.870 0.181 0.000 1.074 926 L CA 1.861 56.761 54.840 0.099 0.000 0.749 926 L CB -1.160 40.949 42.059 0.083 0.000 0.907 926 L HN 0.265 nan 8.230 nan 0.000 0.439 927 S N -1.270 114.494 115.700 0.108 0.000 2.419 927 S HA -0.130 4.340 4.470 0.001 0.000 0.233 927 S C 1.884 176.579 174.600 0.158 0.000 1.016 927 S CA 1.163 59.447 58.200 0.141 0.000 0.974 927 S CB -0.348 62.935 63.200 0.137 0.000 0.786 927 S HN 0.328 nan 8.310 nan 0.000 0.492 928 V N 1.408 121.370 119.914 0.080 0.000 3.217 928 V HA 0.001 4.122 4.120 0.001 0.000 0.264 928 V C 0.651 176.789 176.094 0.073 0.000 1.135 928 V CA 0.685 63.022 62.300 0.062 0.000 1.142 928 V CB -0.471 31.324 31.823 -0.047 0.000 0.754 928 V HN 0.502 nan 8.190 nan 0.000 0.484 929 Q N 0.306 120.157 119.800 0.085 0.000 2.361 929 Q HA -0.018 4.323 4.340 0.001 0.000 0.276 929 Q C 0.783 176.760 176.000 -0.039 0.000 1.022 929 Q CA 0.136 55.946 55.803 0.012 0.000 0.898 929 Q CB 0.610 29.316 28.738 -0.053 0.000 1.246 929 Q HN 0.307 nan 8.270 nan 0.000 0.410 930 D N 1.811 122.180 120.400 -0.052 0.000 2.178 930 D HA -0.171 4.470 4.640 0.001 0.000 0.201 930 D C 1.818 178.040 176.300 -0.129 0.000 0.980 930 D CA 1.148 55.115 54.000 -0.054 0.000 0.842 930 D CB 0.047 40.816 40.800 -0.052 0.000 0.948 930 D HN 0.566 nan 8.370 nan 0.000 0.472 931 R N -0.336 119.996 120.500 -0.280 0.000 2.159 931 R HA -0.171 4.169 4.340 0.001 0.000 0.237 931 R C 1.353 177.429 176.300 -0.373 0.000 1.131 931 R CA 1.279 57.138 56.100 -0.401 0.000 0.982 931 R CB -0.570 29.364 30.300 -0.609 0.000 0.868 931 R HN 0.253 nan 8.270 nan 0.000 0.453 932 Y N 0.805 121.084 120.300 -0.035 0.000 2.500 932 Y HA 0.231 4.782 4.550 0.000 0.000 0.284 932 Y C 1.008 176.884 175.900 -0.039 0.000 1.118 932 Y CA -0.007 58.057 58.100 -0.060 0.000 1.241 932 Y CB 0.480 38.892 38.460 -0.081 0.000 1.171 932 Y HN 0.110 nan 8.280 nan 0.000 0.540 933 S N 1.263 117.032 115.700 0.114 0.000 2.078 933 S HA 0.379 4.850 4.470 0.001 0.000 0.168 933 S C -3.105 171.533 174.600 0.063 0.000 1.542 933 S CA -1.514 56.740 58.200 0.091 0.000 1.223 933 S CB 0.418 63.678 63.200 0.100 0.000 1.152 933 S HN -0.108 nan 8.310 nan 0.000 0.452 934 P HA 0.259 nan 4.420 nan 0.000 0.268 934 P C -2.542 174.784 177.300 0.044 0.000 1.204 934 P CA -1.147 61.969 63.100 0.026 0.000 0.768 934 P CB -0.272 31.434 31.700 0.010 0.000 0.842 935 P HA 0.009 nan 4.420 nan 0.000 0.269 935 P C 0.018 177.340 177.300 0.036 0.000 1.209 935 P CA 0.109 63.243 63.100 0.056 0.000 0.776 935 P CB 0.352 32.084 31.700 0.054 0.000 0.876 936 N N 1.569 120.293 118.700 0.039 0.000 2.328 936 N HA 0.090 4.830 4.740 0.001 0.000 0.277 936 N C 1.368 176.865 175.510 -0.021 0.000 1.286 936 N CA -0.007 53.051 53.050 0.013 0.000 0.949 936 N CB -0.914 37.585 38.487 0.019 0.000 1.136 936 N HN 0.339 nan 8.380 nan 0.000 0.550 937 A N -0.495 122.306 122.820 -0.033 0.000 1.927 937 A HA -0.223 4.097 4.320 0.001 0.000 0.220 937 A C 1.237 178.770 177.584 -0.085 0.000 1.185 937 A CA 2.097 54.106 52.037 -0.047 0.000 0.639 937 A CB -0.956 18.019 19.000 -0.041 0.000 0.820 937 A HN 0.739 nan 8.150 nan 0.000 0.451 938 D N -1.285 119.020 120.400 -0.158 0.000 2.363 938 D HA 0.260 4.900 4.640 0.001 0.000 0.226 938 D C 1.390 177.523 176.300 -0.278 0.000 1.020 938 D CA 1.112 54.936 54.000 -0.293 0.000 0.892 938 D CB -0.274 40.189 40.800 -0.563 0.000 0.900 938 D HN 0.695 nan 8.370 nan 0.000 0.531 939 G N 0.530 109.267 108.800 -0.106 0.000 2.159 939 G HA2 -0.279 3.681 3.960 0.001 0.000 0.256 939 G HA3 -0.279 3.681 3.960 0.001 0.000 0.256 939 G C 0.069 175.065 174.900 0.161 0.000 0.977 939 G CA -0.098 45.017 45.100 0.024 0.000 0.652 939 G HN 0.519 nan 8.290 nan 0.000 0.531 940 H N 0.542 119.630 119.070 0.030 0.000 2.548 940 H HA 0.527 5.083 4.556 0.001 0.000 0.331 940 H C 0.182 175.525 175.328 0.024 0.000 1.093 940 H CA -0.232 55.830 56.048 0.025 0.000 1.367 940 H CB 0.844 30.614 29.762 0.014 0.000 1.455 940 H HN 0.182 nan 8.280 nan 0.000 0.519 941 K N 1.611 122.092 120.400 0.135 0.000 2.270 941 K HA 0.589 4.909 4.320 0.001 0.000 0.255 941 K C -1.076 175.539 176.600 0.025 0.000 0.936 941 K CA -0.841 55.495 56.287 0.081 0.000 0.809 941 K CB 2.313 34.866 32.500 0.088 0.000 1.131 941 K HN 0.572 nan 8.250 nan 0.000 0.427 942 A N 2.300 125.133 122.820 0.023 0.000 2.271 942 A HA 0.567 4.888 4.320 0.001 0.000 0.317 942 A C -0.855 176.724 177.584 -0.009 0.000 1.245 942 A CA -0.652 51.358 52.037 -0.046 0.000 0.857 942 A CB 0.661 19.632 19.000 -0.047 0.000 1.175 942 A HN 0.415 nan 8.150 nan 0.000 0.512 943 V N 3.624 123.498 119.914 -0.066 0.000 2.443 943 V HA 0.356 4.477 4.120 0.001 0.000 0.293 943 V C -0.776 175.356 176.094 0.062 0.000 1.021 943 V CA -0.355 61.995 62.300 0.082 0.000 0.848 943 V CB 0.863 32.764 31.823 0.131 0.000 0.998 943 V HN 0.779 nan 8.190 nan 0.000 0.424 944 F N 3.254 123.376 119.950 0.286 0.000 2.410 944 F HA 0.510 5.037 4.527 0.000 0.000 0.334 944 F C 0.462 176.467 175.800 0.342 0.000 1.134 944 F CA -0.191 58.002 58.000 0.323 0.000 1.227 944 F CB 1.298 40.587 39.000 0.482 0.000 1.194 944 F HN 0.187 nan 8.300 nan 0.000 0.571 945 V N 2.046 122.233 119.914 0.454 0.000 2.459 945 V HA 0.817 4.937 4.120 0.001 0.000 0.295 945 V C -0.258 175.972 176.094 0.226 0.000 1.029 945 V CA -0.790 61.639 62.300 0.216 0.000 0.874 945 V CB 1.177 33.090 31.823 0.150 0.000 0.985 945 V HN 0.894 nan 8.190 nan 0.000 0.438 946 A N 4.660 127.517 122.820 0.061 0.000 2.475 946 A HA 0.827 5.147 4.320 0.001 0.000 0.301 946 A C -0.523 176.943 177.584 -0.197 0.000 1.059 946 A CA -0.943 51.086 52.037 -0.014 0.000 0.710 946 A CB 1.522 20.514 19.000 -0.014 0.000 1.288 946 A HN 0.790 nan 8.150 nan 0.000 0.408 947 R N 0.502 120.859 120.500 -0.238 0.000 2.265 947 R HA 0.534 4.874 4.340 0.001 0.000 0.314 947 R C -1.190 174.938 176.300 -0.288 0.000 1.053 947 R CA -0.217 55.735 56.100 -0.247 0.000 0.931 947 R CB 1.253 31.403 30.300 -0.250 0.000 1.024 947 R HN 0.403 nan 8.270 nan 0.000 0.457 948 V N 5.387 125.130 119.914 -0.285 0.000 2.531 948 V HA 0.238 4.359 4.120 0.001 0.000 0.301 948 V C -0.057 175.878 176.094 -0.265 0.000 1.034 948 V CA -0.786 61.275 62.300 -0.398 0.000 0.865 948 V CB 1.925 33.284 31.823 -0.774 0.000 0.995 948 V HN 0.659 nan 8.190 nan 0.000 0.424 949 L N 4.741 125.819 121.223 -0.241 0.000 2.387 949 L HA 0.182 4.523 4.340 0.001 0.000 0.267 949 L C 1.735 178.450 176.870 -0.258 0.000 1.197 949 L CA -0.072 54.582 54.840 -0.310 0.000 1.070 949 L CB 0.378 42.104 42.059 -0.555 0.000 1.349 949 L HN 0.940 nan 8.230 nan 0.000 0.422 950 T N -1.882 112.535 114.554 -0.228 0.000 2.985 950 T HA 0.082 4.432 4.350 0.001 0.000 0.266 950 T C 1.470 176.198 174.700 0.047 0.000 1.076 950 T CA 0.350 62.370 62.100 -0.134 0.000 1.135 950 T CB -0.027 68.626 68.868 -0.358 0.000 0.890 950 T HN 0.668 nan 8.240 nan 0.000 0.480 951 G N 2.405 111.204 108.800 -0.001 0.000 2.602 951 G HA2 -0.268 3.692 3.960 0.001 0.000 0.306 951 G HA3 -0.268 3.692 3.960 0.001 0.000 0.306 951 G C -0.737 174.196 174.900 0.054 0.000 1.301 951 G CA 0.263 45.383 45.100 0.034 0.000 0.974 951 G HN 0.557 nan 8.290 nan 0.000 0.547 952 D N 1.316 121.751 120.400 0.058 0.000 2.312 952 D HA 0.516 5.156 4.640 0.001 0.000 0.252 952 D C 0.165 176.543 176.300 0.129 0.000 1.150 952 D CA 0.545 54.552 54.000 0.012 0.000 0.870 952 D CB 0.592 41.492 40.800 0.166 0.000 1.153 952 D HN 0.513 nan 8.370 nan 0.000 0.457 953 Y N -0.422 119.890 120.300 0.019 0.000 2.509 953 Y HA 0.777 5.327 4.550 0.001 0.000 0.341 953 Y C 0.323 175.809 175.900 -0.689 0.000 1.038 953 Y CA -1.417 56.600 58.100 -0.139 0.000 1.089 953 Y CB 1.428 39.907 38.460 0.031 0.000 1.241 953 Y HN 0.287 nan 8.280 nan 0.000 0.468 954 G N 0.593 109.059 108.800 -0.557 0.000 2.680 954 G HA2 0.432 4.392 3.960 0.001 0.000 0.290 954 G HA3 0.432 4.392 3.960 0.001 0.000 0.290 954 G C -1.769 172.999 174.900 -0.220 0.000 1.355 954 G CA -1.285 43.388 45.100 -0.711 0.000 0.903 954 G HN 0.724 nan 8.290 nan 0.000 0.474 955 Q N 0.124 119.832 119.800 -0.153 0.000 2.274 955 Q HA 0.462 4.802 4.340 0.001 0.000 0.280 955 Q C 0.690 176.691 176.000 0.002 0.000 1.047 955 Q CA 0.496 56.250 55.803 -0.082 0.000 0.907 955 Q CB 0.429 29.147 28.738 -0.034 0.000 1.171 955 Q HN 0.719 nan 8.270 nan 0.000 0.381 956 G N 4.129 112.943 108.800 0.022 0.000 2.572 956 G HA2 0.571 4.532 3.960 0.001 0.000 0.261 956 G HA3 0.571 4.532 3.960 0.001 0.000 0.261 956 G C -0.893 174.167 174.900 0.267 0.000 1.197 956 G CA -0.657 44.546 45.100 0.172 0.000 0.870 956 G HN 0.826 nan 8.290 nan 0.000 0.548 957 R N -0.182 120.450 120.500 0.220 0.000 2.781 957 R HA 0.522 4.862 4.340 0.001 0.000 0.269 957 R C -0.531 175.845 176.300 0.126 0.000 1.025 957 R CA -1.176 55.024 56.100 0.166 0.000 0.914 957 R CB 1.408 31.774 30.300 0.110 0.000 1.236 957 R HN 0.468 nan 8.270 nan 0.000 0.465 958 R N -0.028 120.510 120.500 0.064 0.000 2.523 958 R HA 0.083 4.423 4.340 0.001 0.000 0.281 958 R C 0.842 177.183 176.300 0.068 0.000 0.969 958 R CA 2.520 58.648 56.100 0.046 0.000 1.093 958 R CB -0.053 30.253 30.300 0.010 0.000 0.917 958 R HN 0.962 nan 8.270 nan 0.000 0.408 959 G N 2.833 111.683 108.800 0.084 0.000 2.234 959 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 959 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 959 G C -0.125 174.829 174.900 0.089 0.000 0.987 959 G CA 0.005 45.152 45.100 0.077 0.000 0.625 959 G HN 0.497 nan 8.290 nan 0.000 0.532 960 L N 0.686 121.973 121.223 0.108 0.000 2.525 960 L HA 0.411 4.751 4.340 0.001 0.000 0.278 960 L C 1.614 178.558 176.870 0.122 0.000 1.218 960 L CA 1.055 55.943 54.840 0.080 0.000 0.878 960 L CB 0.541 42.660 42.059 0.100 0.000 1.127 960 L HN 0.303 nan 8.230 nan 0.000 0.492 961 R N 2.622 123.131 120.500 0.014 0.000 2.543 961 R HA 0.543 4.883 4.340 0.001 0.000 0.323 961 R C -0.443 175.711 176.300 -0.243 0.000 1.002 961 R CA 0.166 56.299 56.100 0.054 0.000 1.106 961 R CB 0.592 30.934 30.300 0.070 0.000 1.280 961 R HN 0.716 nan 8.270 nan 0.000 0.549 962 A N 0.808 123.219 122.820 -0.682 0.000 2.588 962 A HA 0.604 4.924 4.320 0.001 0.000 0.290 962 A C -2.843 173.979 177.584 -1.270 0.000 1.136 962 A CA -1.667 49.683 52.037 -1.145 0.000 0.681 962 A CB 1.264 19.988 19.000 -0.459 0.000 1.282 962 A HN -0.169 nan 8.150 nan 0.000 0.421 963 P HA 0.242 nan 4.420 nan 0.000 0.269 963 P C -2.499 174.737 177.300 -0.108 0.000 1.217 963 P CA -0.608 62.315 63.100 -0.295 0.000 0.783 963 P CB -0.241 31.458 31.700 -0.002 0.000 0.898 964 P HA 0.073 nan 4.420 nan 0.000 0.272 964 P C -0.268 177.101 177.300 0.114 0.000 1.230 964 P CA 0.042 63.193 63.100 0.086 0.000 0.788 964 P CB 0.475 32.253 31.700 0.129 0.000 0.949 965 L N 2.226 123.473 121.223 0.039 0.000 2.485 965 L HA 0.080 4.420 4.340 0.001 0.000 0.275 965 L C 2.234 179.061 176.870 -0.072 0.000 1.207 965 L CA 0.049 54.870 54.840 -0.032 0.000 0.855 965 L CB 0.057 42.102 42.059 -0.023 0.000 1.114 965 L HN 0.386 nan 8.230 nan 0.000 0.485 966 R N 2.273 122.583 120.500 -0.316 0.000 2.119 966 R HA 0.123 4.463 4.340 0.001 0.000 0.222 966 R C 0.939 177.084 176.300 -0.259 0.000 1.088 966 R CA 0.513 56.243 56.100 -0.616 0.000 0.984 966 R CB -0.095 29.588 30.300 -1.028 0.000 0.884 966 R HN 0.972 nan 8.270 nan 0.000 0.447 967 G N 0.979 109.726 108.800 -0.088 0.000 2.660 967 G HA2 -0.199 3.762 3.960 0.001 0.000 0.215 967 G HA3 -0.199 3.762 3.960 0.001 0.000 0.215 967 G C -2.611 172.362 174.900 0.122 0.000 1.345 967 G CA -1.068 44.052 45.100 0.034 0.000 0.877 967 G HN 0.056 nan 8.290 nan 0.000 0.549 968 P HA 0.442 nan 4.420 nan 0.000 0.271 968 P C 0.849 178.206 177.300 0.094 0.000 1.218 968 P CA 1.898 65.047 63.100 0.082 0.000 0.780 968 P CB 0.758 32.484 31.700 0.044 0.000 0.901 969 G N 0.223 109.011 108.800 -0.019 0.000 2.132 969 G HA2 -0.148 3.812 3.960 0.001 0.000 0.228 969 G HA3 -0.148 3.812 3.960 0.001 0.000 0.228 969 G C -0.169 174.439 174.900 -0.487 0.000 1.000 969 G CA -0.427 44.552 45.100 -0.202 0.000 0.693 969 G HN 0.723 nan 8.290 nan 0.000 0.515 970 H N -1.492 117.548 119.070 -0.050 0.000 2.865 970 H HA 0.365 4.921 4.556 0.001 0.000 0.362 970 H C 0.913 176.198 175.328 -0.072 0.000 1.114 970 H CA -0.123 55.880 56.048 -0.075 0.000 1.208 970 H CB 2.173 31.859 29.762 -0.127 0.000 1.727 970 H HN -0.017 nan 8.280 nan 0.000 0.534 971 V N 2.401 122.338 119.914 0.038 0.000 2.453 971 V HA -0.094 4.027 4.120 0.001 0.000 0.247 971 V C 1.281 177.371 176.094 -0.006 0.000 1.048 971 V CA 1.173 63.476 62.300 0.005 0.000 1.049 971 V CB -0.138 31.680 31.823 -0.008 0.000 0.672 971 V HN 0.421 nan 8.190 nan 0.000 0.457 972 L N -0.377 120.836 121.223 -0.018 0.000 2.375 972 L HA 0.227 4.567 4.340 0.001 0.000 0.271 972 L C 1.155 177.964 176.870 -0.103 0.000 1.107 972 L CA -0.360 54.442 54.840 -0.062 0.000 0.806 972 L CB 1.042 43.051 42.059 -0.082 0.000 1.146 972 L HN 0.106 nan 8.230 nan 0.000 0.447 973 L N 1.595 122.763 121.223 -0.091 0.000 2.072 973 L HA 0.076 4.416 4.340 0.001 0.000 0.205 973 L C 0.816 177.595 176.870 -0.152 0.000 1.079 973 L CA 1.644 56.427 54.840 -0.096 0.000 0.752 973 L CB -0.058 41.966 42.059 -0.059 0.000 0.906 973 L HN 0.551 nan 8.230 nan 0.000 0.436 974 R N -2.969 117.439 120.500 -0.154 0.000 2.888 974 R HA 0.376 4.716 4.340 0.001 0.000 0.266 974 R C -1.170 175.012 176.300 -0.196 0.000 1.020 974 R CA -0.852 55.151 56.100 -0.161 0.000 0.963 974 R CB 0.990 31.248 30.300 -0.070 0.000 1.197 974 R HN -0.167 nan 8.270 nan 0.000 0.481 975 Y N 0.491 120.762 120.300 -0.048 0.000 2.258 975 Y HA -0.052 4.498 4.550 0.000 0.000 0.345 975 Y C 1.406 177.332 175.900 0.043 0.000 1.303 975 Y CA 0.424 58.516 58.100 -0.013 0.000 1.537 975 Y CB 0.508 38.967 38.460 -0.001 0.000 1.383 975 Y HN 0.596 nan 8.280 nan 0.000 0.606 976 D N -0.873 119.703 120.400 0.293 0.000 2.271 976 D HA 0.023 4.663 4.640 0.001 0.000 0.206 976 D C 0.050 176.505 176.300 0.257 0.000 0.967 976 D CA 0.938 55.085 54.000 0.245 0.000 0.867 976 D CB 0.212 41.135 40.800 0.205 0.000 0.960 976 D HN 0.402 nan 8.370 nan 0.000 0.509 977 S N -0.909 114.963 115.700 0.288 0.000 2.615 977 S HA 0.717 5.187 4.470 0.001 0.000 0.269 977 S C -1.131 173.643 174.600 0.291 0.000 1.161 977 S CA -0.986 57.398 58.200 0.307 0.000 0.817 977 S CB 2.437 65.787 63.200 0.250 0.000 1.131 977 S HN 0.063 nan 8.310 nan 0.000 0.467 978 A N 1.426 124.404 122.820 0.263 0.000 2.330 978 A HA 0.928 5.248 4.320 0.001 0.000 0.329 978 A C -0.264 177.260 177.584 -0.100 0.000 1.135 978 A CA -0.814 51.293 52.037 0.117 0.000 0.817 978 A CB 1.428 20.554 19.000 0.210 0.000 1.269 978 A HN 1.550 nan 8.150 nan 0.000 0.469 979 M N 0.513 119.949 119.600 -0.275 0.000 2.716 979 M HA 0.400 4.881 4.480 0.001 0.000 0.278 979 M C -0.784 175.067 176.300 -0.748 0.000 1.281 979 M CA -0.450 54.478 55.300 -0.620 0.000 0.814 979 M CB 0.943 33.016 32.600 -0.880 0.000 1.719 979 M HN 0.683 nan 8.290 nan 0.000 0.457 980 D N 1.246 121.070 120.400 -0.961 0.000 2.123 980 D HA 0.060 4.701 4.640 0.001 0.000 0.200 980 D C 0.651 176.594 176.300 -0.595 0.000 0.976 980 D CA 1.200 54.468 54.000 -1.221 0.000 0.831 980 D CB -0.282 39.998 40.800 -0.867 0.000 0.974 980 D HN 0.861 nan 8.370 nan 0.000 0.469 981 C N -0.255 118.794 119.300 -0.419 0.000 3.090 981 C HA 0.524 4.984 4.460 0.001 0.000 0.347 981 C C 1.582 176.464 174.990 -0.180 0.000 1.147 981 C CA -1.155 57.728 59.018 -0.226 0.000 1.305 981 C CB 0.670 28.328 27.740 -0.138 0.000 1.692 981 C HN 0.308 nan 8.230 nan 0.000 0.506 982 I N -1.388 119.128 120.570 -0.089 0.000 2.830 982 I HA 0.108 4.278 4.170 0.001 0.000 0.263 982 I C 0.737 176.867 176.117 0.021 0.000 1.230 982 I CA 0.930 62.231 61.300 0.001 0.000 1.480 982 I CB -1.169 36.836 38.000 0.008 0.000 1.095 982 I HN 0.646 nan 8.210 nan 0.000 0.455 983 C N 3.130 122.420 119.300 -0.017 0.000 2.246 983 C HA 0.414 4.874 4.460 0.001 0.000 0.329 983 C C 0.767 175.738 174.990 -0.031 0.000 1.221 983 C CA -0.022 58.992 59.018 -0.007 0.000 1.697 983 C CB -1.058 26.680 27.740 -0.005 0.000 2.312 983 C HN 0.629 nan 8.230 nan 0.000 0.509 984 Q N 2.941 122.732 119.800 -0.014 0.000 2.456 984 Q HA -0.134 4.206 4.340 0.001 0.000 0.325 984 Q C -2.254 173.685 176.000 -0.102 0.000 1.453 984 Q CA 0.265 56.051 55.803 -0.029 0.000 0.848 984 Q CB -0.516 28.209 28.738 -0.022 0.000 1.123 984 Q HN 0.604 nan 8.270 nan 0.000 0.374 985 P HA 0.003 nan 4.420 nan 0.000 0.268 985 P C 0.175 177.275 177.300 -0.335 0.000 1.204 985 P CA 0.548 63.405 63.100 -0.405 0.000 0.768 985 P CB 1.531 32.797 31.700 -0.723 0.000 0.842 986 S N 2.009 117.489 115.700 -0.366 0.000 2.559 986 S HA 0.252 4.722 4.470 0.001 0.000 0.226 986 S C 0.458 174.925 174.600 -0.222 0.000 1.030 986 S CA -0.174 57.911 58.200 -0.191 0.000 0.956 986 S CB -0.067 63.073 63.200 -0.099 0.000 0.900 986 S HN 0.340 nan 8.310 nan 0.000 0.510 987 I N 1.524 121.791 120.570 -0.504 0.000 2.582 987 I HA 0.547 4.717 4.170 0.001 0.000 0.292 987 I C -1.603 174.048 176.117 -0.777 0.000 1.066 987 I CA -0.927 60.140 61.300 -0.389 0.000 1.053 987 I CB 2.183 40.054 38.000 -0.215 0.000 1.241 987 I HN 0.079 nan 8.210 nan 0.000 0.421 988 F N 4.870 124.709 119.950 -0.184 0.000 2.540 988 F HA 0.635 5.162 4.527 0.001 0.000 0.317 988 F C -0.330 175.331 175.800 -0.232 0.000 1.104 988 F CA -1.019 56.849 58.000 -0.220 0.000 0.913 988 F CB 1.993 40.882 39.000 -0.185 0.000 1.170 988 F HN -0.068 nan 8.300 nan 0.000 0.450 989 V N 4.539 124.352 119.914 -0.168 0.000 2.409 989 V HA 0.544 4.664 4.120 0.001 0.000 0.291 989 V C -0.157 175.763 176.094 -0.290 0.000 1.020 989 V CA -0.730 61.320 62.300 -0.416 0.000 0.848 989 V CB 1.515 32.920 31.823 -0.696 0.000 0.990 989 V HN 0.654 nan 8.190 nan 0.000 0.430 990 I N 0.307 120.705 120.570 -0.287 0.000 2.693 990 I HA 0.661 4.832 4.170 0.001 0.000 0.303 990 I C -0.454 175.424 176.117 -0.398 0.000 1.025 990 I CA -0.291 60.909 61.300 -0.168 0.000 1.086 990 I CB 2.121 40.121 38.000 -0.002 0.000 1.268 990 I HN 0.413 nan 8.210 nan 0.000 0.440 991 F N 0.973 120.895 119.950 -0.046 0.000 2.798 991 F HA 0.379 4.907 4.527 0.000 0.000 0.328 991 F C 0.143 175.873 175.800 -0.116 0.000 1.098 991 F CA -0.334 57.609 58.000 -0.096 0.000 1.172 991 F CB 0.210 39.092 39.000 -0.197 0.000 1.072 991 F HN 0.475 nan 8.300 nan 0.000 0.555 992 H N -0.276 118.964 119.070 0.284 0.000 2.538 992 H HA 0.204 4.760 4.556 0.000 0.000 0.353 992 H C 0.192 175.645 175.328 0.207 0.000 1.109 992 H CA -0.809 55.389 56.048 0.250 0.000 1.192 992 H CB 1.446 31.398 29.762 0.316 0.000 1.555 992 H HN -0.022 nan 8.280 nan 0.000 0.518 993 D N 0.617 121.210 120.400 0.322 0.000 2.363 993 D HA -0.120 4.520 4.640 0.001 0.000 0.220 993 D C 1.439 177.857 176.300 0.196 0.000 0.994 993 D CA 0.664 54.801 54.000 0.229 0.000 0.890 993 D CB -0.110 40.799 40.800 0.182 0.000 0.906 993 D HN 0.590 nan 8.370 nan 0.000 0.530 994 T N -3.856 110.841 114.554 0.239 0.000 3.122 994 T HA 0.105 4.456 4.350 0.001 0.000 0.250 994 T C 1.399 176.250 174.700 0.253 0.000 1.067 994 T CA -0.252 61.987 62.100 0.232 0.000 0.966 994 T CB 0.056 69.062 68.868 0.229 0.000 1.002 994 T HN 0.108 nan 8.240 nan 0.000 0.542 995 Q N 0.644 120.543 119.800 0.165 0.000 2.425 995 Q HA 0.484 4.824 4.340 0.001 0.000 0.204 995 Q C 0.303 176.315 176.000 0.019 0.000 0.933 995 Q CA -0.021 55.723 55.803 -0.098 0.000 0.939 995 Q CB 0.321 29.020 28.738 -0.065 0.000 1.044 995 Q HN 0.698 nan 8.270 nan 0.000 0.513 996 A N 0.733 123.619 122.820 0.110 0.000 2.427 996 A HA 0.561 4.882 4.320 0.001 0.000 0.298 996 A C -1.881 175.689 177.584 -0.022 0.000 1.036 996 A CA -0.622 51.379 52.037 -0.061 0.000 0.701 996 A CB 1.366 20.211 19.000 -0.258 0.000 1.250 996 A HN 0.194 nan 8.150 nan 0.000 0.412 997 L N 4.349 125.377 121.223 -0.324 0.000 2.342 997 L HA 0.629 4.969 4.340 0.001 0.000 0.276 997 L C -2.522 174.280 176.870 -0.113 0.000 0.997 997 L CA -2.001 52.618 54.840 -0.369 0.000 0.838 997 L CB 1.722 43.238 42.059 -0.905 0.000 1.224 997 L HN 0.408 nan 8.230 nan 0.000 0.416 998 P HA 0.210 nan 4.420 nan 0.000 0.271 998 P C 0.088 177.388 177.300 0.000 0.000 1.226 998 P CA -0.097 63.069 63.100 0.109 0.000 0.765 998 P CB 0.718 32.336 31.700 -0.137 0.000 0.835 999 T N -0.104 114.463 114.554 0.021 0.000 3.038 999 T HA 0.149 4.499 4.350 0.001 0.000 0.244 999 T C 0.225 174.668 174.700 -0.428 0.000 1.016 999 T CA 0.478 62.470 62.100 -0.179 0.000 1.098 999 T CB -0.336 68.463 68.868 -0.114 0.000 0.954 999 T HN 0.442 nan 8.240 nan 0.000 0.469 1000 H N -0.386 118.750 119.070 0.110 0.000 2.980 1000 H HA 0.739 5.295 4.556 0.001 0.000 0.367 1000 H C -1.860 173.509 175.328 0.069 0.000 1.206 1000 H CA -0.961 55.126 56.048 0.065 0.000 1.126 1000 H CB 1.984 31.747 29.762 0.001 0.000 1.838 1000 H HN 0.163 nan 8.280 nan 0.000 0.552 1001 L N 2.390 123.643 121.223 0.050 0.000 2.349 1001 L HA 0.536 4.876 4.340 0.001 0.000 0.278 1001 L C -1.479 175.268 176.870 -0.204 0.000 0.996 1001 L CA -0.300 54.398 54.840 -0.237 0.000 0.825 1001 L CB 0.801 42.612 42.059 -0.414 0.000 1.243 1001 L HN 0.604 nan 8.230 nan 0.000 0.412 1002 I N 4.384 124.794 120.570 -0.267 0.000 2.321 1002 I HA 0.340 4.511 4.170 0.001 0.000 0.291 1002 I C -0.182 175.755 176.117 -0.300 0.000 0.998 1002 I CA -0.302 60.788 61.300 -0.349 0.000 1.227 1002 I CB 1.667 39.291 38.000 -0.627 0.000 1.368 1002 I HN 0.564 nan 8.210 nan 0.000 0.466 1003 T N 5.681 120.089 114.554 -0.244 0.000 2.749 1003 T HA 0.450 4.800 4.350 0.001 0.000 0.287 1003 T C -0.216 174.361 174.700 -0.204 0.000 0.970 1003 T CA -0.512 61.470 62.100 -0.196 0.000 0.980 1003 T CB 0.622 69.379 68.868 -0.184 0.000 0.924 1003 T HN 0.776 nan 8.240 nan 0.000 0.456 1004 C N 2.400 121.616 119.300 -0.139 0.000 3.213 1004 C HA 0.982 5.442 4.460 0.001 0.000 0.319 1004 C C -0.964 174.022 174.990 -0.007 0.000 1.386 1004 C CA -1.141 57.829 59.018 -0.080 0.000 1.494 1004 C CB 1.524 29.248 27.740 -0.028 0.000 1.905 1004 C HN 1.008 nan 8.230 nan 0.000 0.456 1005 E N -0.353 119.868 120.200 0.034 0.000 2.390 1005 E HA 0.443 4.793 4.350 0.001 0.000 0.277 1005 E C -1.553 175.091 176.600 0.074 0.000 0.939 1005 E CA -0.552 55.911 56.400 0.104 0.000 0.769 1005 E CB 0.935 30.731 29.700 0.159 0.000 1.251 1005 E HN 0.811 nan 8.360 nan 0.000 0.450 1006 H N 0.154 119.265 119.070 0.068 0.000 2.732 1006 H HA 0.310 4.866 4.556 0.000 0.000 0.351 1006 H C -0.238 175.123 175.328 0.055 0.000 1.090 1006 H CA 0.418 56.498 56.048 0.052 0.000 1.431 1006 H CB 1.234 31.017 29.762 0.035 0.000 1.447 1006 H HN 0.438 nan 8.280 nan 0.000 0.582 1007 V N 3.539 123.530 119.914 0.128 0.000 2.555 1007 V HA 0.646 4.767 4.120 0.001 0.000 0.302 1007 V C -2.372 173.798 176.094 0.126 0.000 1.038 1007 V CA -1.666 60.700 62.300 0.109 0.000 0.887 1007 V CB 1.355 33.218 31.823 0.067 0.000 0.991 1007 V HN 0.712 nan 8.190 nan 0.000 0.434 1008 P HA 0.000 nan 4.420 nan 0.000 0.216 1008 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1008 P CB 0.000 31.733 31.700 0.055 0.000 0.726