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 2hy3_1_A DATA FIRST_RESID 826 DATA SEQUENCE EAIPVKQFVK HIGELYSNNQ HGFSEDFEEV QRCTADXNIT AEHSNHPENK DATA SEQUENCE HKNRYINILA YDHSRVKLRP XXXXXXXXSD YINANYVDGY NKAKAYIATQ DATA SEQUENCE GPLKSTFEDF WRXIWEQNTG IIVXITNLVE KGRRKCDQYW PTENSEEYGN DATA SEQUENCE IIVTLKSTKI HACYTVRRFS IRNTKXXXXX XXXXXXXXNE RVVIQYHYTQ DATA SEQUENCE WPDXGVPEYA LPVLTFVRRS SAARXPETGP VLVHCSAGVG RTGTYIVIDS DATA SEQUENCE XLQQIKDKST VNVLGFLKHI RTQRNYLVQT EEQYIFIHDA LLEAILG 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 826 E HA 0.000 nan 4.350 nan 0.000 0.291 826 E C 0.000 176.632 176.600 0.053 0.000 1.382 826 E CA 0.000 56.429 56.400 0.049 0.000 0.976 826 E CB 0.000 29.733 29.700 0.055 0.000 0.812 827 A N 2.151 124.996 122.820 0.042 0.000 2.425 827 A HA 0.581 5.008 4.320 0.178 0.000 0.249 827 A C 0.519 178.121 177.584 0.030 0.000 1.084 827 A CA -0.223 51.830 52.037 0.028 0.000 0.781 827 A CB -0.042 18.969 19.000 0.018 0.000 1.019 827 A HN 0.472 nan 8.150 nan 0.000 0.490 828 I N -0.056 120.530 120.570 0.027 0.000 2.648 828 I HA 0.711 4.988 4.170 0.178 0.000 0.304 828 I C -2.757 173.376 176.117 0.027 0.000 1.009 828 I CA -2.966 58.364 61.300 0.051 0.000 1.114 828 I CB 2.063 40.127 38.000 0.108 0.000 1.293 828 I HN 0.273 nan 8.210 nan 0.000 0.449 829 P HA 0.136 nan 4.420 nan 0.000 0.274 829 P C 0.994 178.338 177.300 0.072 0.000 1.231 829 P CA -0.441 62.678 63.100 0.031 0.000 0.790 829 P CB 1.048 32.768 31.700 0.035 0.000 0.951 830 V N 2.133 122.076 119.914 0.048 0.000 2.278 830 V HA -0.306 3.921 4.120 0.178 0.000 0.251 830 V C 2.478 178.663 176.094 0.153 0.000 1.062 830 V CA 2.030 64.401 62.300 0.117 0.000 1.038 830 V CB -1.007 30.848 31.823 0.053 0.000 0.646 830 V HN 0.738 nan 8.190 nan 0.000 0.447 831 K N 0.256 120.701 120.400 0.075 0.000 2.034 831 K HA -0.322 4.105 4.320 0.178 0.000 0.214 831 K C 2.288 178.906 176.600 0.030 0.000 1.051 831 K CA 2.638 58.947 56.287 0.035 0.000 0.931 831 K CB -0.197 32.312 32.500 0.015 0.000 0.715 831 K HN 0.805 nan 8.250 nan 0.000 0.446 832 Q N -1.072 118.776 119.800 0.079 0.000 2.302 832 Q HA -0.088 4.358 4.340 0.178 0.000 0.202 832 Q C 2.037 178.139 176.000 0.170 0.000 0.936 832 Q CA 0.530 56.384 55.803 0.084 0.000 0.886 832 Q CB -0.407 28.431 28.738 0.166 0.000 0.986 832 Q HN 0.223 nan 8.270 nan 0.000 0.487 833 F N 3.099 123.083 119.950 0.058 0.000 2.043 833 F HA -0.250 4.385 4.527 0.180 0.000 0.297 833 F C 2.097 177.939 175.800 0.071 0.000 1.121 833 F CA 2.184 60.232 58.000 0.080 0.000 1.199 833 F CB -0.619 38.414 39.000 0.055 0.000 0.968 833 F HN 0.052 nan 8.300 nan 0.000 0.478 834 V N -1.226 118.669 119.914 -0.033 0.000 2.626 834 V HA -0.178 4.049 4.120 0.178 0.000 0.252 834 V C 2.243 178.246 176.094 -0.151 0.000 1.067 834 V CA 2.062 64.274 62.300 -0.145 0.000 1.081 834 V CB -1.153 30.656 31.823 -0.023 0.000 0.686 834 V HN 0.461 nan 8.190 nan 0.000 0.468 835 K N -1.222 119.073 120.400 -0.175 0.000 2.217 835 K HA -0.110 4.317 4.320 0.178 0.000 0.202 835 K C 1.925 178.302 176.600 -0.372 0.000 1.051 835 K CA 1.331 57.425 56.287 -0.321 0.000 0.952 835 K CB -0.038 32.165 32.500 -0.496 0.000 0.736 835 K HN 0.644 nan 8.250 nan 0.000 0.453 836 H N -0.652 118.383 119.070 -0.058 0.000 3.017 836 H HA 0.090 4.752 4.556 0.177 0.000 0.255 836 H C 1.855 177.124 175.328 -0.097 0.000 0.990 836 H CA 0.565 56.580 56.048 -0.056 0.000 1.205 836 H CB 0.233 29.981 29.762 -0.025 0.000 1.460 836 H HN 0.164 nan 8.280 nan 0.000 0.478 837 I N -0.512 120.020 120.570 -0.063 0.000 2.399 837 I HA -0.118 4.159 4.170 0.178 0.000 0.254 837 I C 2.536 178.673 176.117 0.034 0.000 1.146 837 I CA 1.456 62.692 61.300 -0.106 0.000 1.412 837 I CB -0.829 37.073 38.000 -0.163 0.000 1.076 837 I HN 0.031 nan 8.210 nan 0.000 0.432 838 G N 1.134 109.960 108.800 0.044 0.000 2.469 838 G HA2 -0.360 3.707 3.960 0.178 0.000 0.219 838 G HA3 -0.360 3.707 3.960 0.178 0.000 0.219 838 G C 1.475 176.412 174.900 0.062 0.000 1.150 838 G CA 1.337 46.482 45.100 0.076 0.000 0.763 838 G HN 0.492 nan 8.290 nan 0.000 0.561 839 E N 0.399 120.604 120.200 0.008 0.000 2.033 839 E HA -0.163 4.294 4.350 0.178 0.000 0.199 839 E C 2.443 178.963 176.600 -0.134 0.000 1.011 839 E CA 0.955 57.331 56.400 -0.039 0.000 0.815 839 E CB -0.612 29.063 29.700 -0.041 0.000 0.755 839 E HN 0.205 nan 8.360 nan 0.000 0.451 840 L N -0.022 121.002 121.223 -0.331 0.000 2.129 840 L HA -0.191 4.255 4.340 0.178 0.000 0.212 840 L C 2.358 178.860 176.870 -0.614 0.000 1.087 840 L CA 1.681 56.058 54.840 -0.771 0.000 0.757 840 L CB -1.344 39.761 42.059 -1.590 0.000 0.896 840 L HN 0.315 nan 8.230 nan 0.000 0.434 841 Y N -0.312 119.877 120.300 -0.186 0.000 2.395 841 Y HA -0.032 4.625 4.550 0.178 0.000 0.293 841 Y C 2.067 177.990 175.900 0.039 0.000 1.123 841 Y CA 0.464 58.621 58.100 0.096 0.000 1.227 841 Y CB -0.091 38.433 38.460 0.106 0.000 1.012 841 Y HN 0.218 nan 8.280 nan 0.000 0.552 842 S N 0.479 116.259 115.700 0.133 0.000 2.612 842 S HA -0.085 4.492 4.470 0.178 0.000 0.253 842 S C 0.670 175.321 174.600 0.085 0.000 1.346 842 S CA -0.123 58.133 58.200 0.093 0.000 0.976 842 S CB 0.068 63.299 63.200 0.051 0.000 0.949 842 S HN 0.557 nan 8.310 nan 0.000 0.584 843 N N 1.221 119.973 118.700 0.086 0.000 2.710 843 N HA -0.257 4.590 4.740 0.178 0.000 0.249 843 N C -0.211 175.396 175.510 0.161 0.000 1.059 843 N CA 1.111 54.233 53.050 0.120 0.000 0.720 843 N CB -2.146 36.414 38.487 0.123 0.000 0.983 843 N HN 0.862 nan 8.380 nan 0.000 0.544 844 N N -1.588 117.170 118.700 0.097 0.000 2.800 844 N HA -0.287 4.559 4.740 0.178 0.000 0.250 844 N C -0.048 175.449 175.510 -0.022 0.000 1.078 844 N CA 1.072 54.142 53.050 0.034 0.000 0.804 844 N CB -0.696 37.784 38.487 -0.012 0.000 1.135 844 N HN 0.568 nan 8.380 nan 0.000 0.565 845 Q N -3.906 115.924 119.800 0.051 0.000 2.400 845 Q HA -0.193 4.254 4.340 0.178 0.000 0.206 845 Q C 0.515 176.550 176.000 0.059 0.000 0.638 845 Q CA 1.324 57.178 55.803 0.085 0.000 1.330 845 Q CB -1.779 27.020 28.738 0.103 0.000 1.274 845 Q HN 0.777 nan 8.270 nan 0.000 0.870 846 H N -1.520 117.580 119.070 0.049 0.000 2.460 846 H HA -0.082 4.581 4.556 0.178 0.000 0.297 846 H C 2.001 177.337 175.328 0.014 0.000 1.103 846 H CA 1.671 57.744 56.048 0.041 0.000 1.292 846 H CB -0.053 29.724 29.762 0.025 0.000 1.376 846 H HN 0.493 nan 8.280 nan 0.000 0.531 847 G N 0.048 108.875 108.800 0.046 0.000 2.514 847 G HA2 -0.294 3.773 3.960 0.178 0.000 0.217 847 G HA3 -0.294 3.773 3.960 0.178 0.000 0.217 847 G C 1.356 176.215 174.900 -0.069 0.000 1.198 847 G CA 1.052 46.100 45.100 -0.087 0.000 0.780 847 G HN 0.362 nan 8.290 nan 0.000 0.565 848 F N 1.135 121.082 119.950 -0.005 0.000 2.091 848 F HA -0.172 4.462 4.527 0.179 0.000 0.299 848 F C 3.224 179.101 175.800 0.128 0.000 1.103 848 F CA 1.523 59.560 58.000 0.061 0.000 1.228 848 F CB -0.401 38.567 39.000 -0.053 0.000 0.984 848 F HN 0.242 nan 8.300 nan 0.000 0.477 849 S N -0.263 115.605 115.700 0.280 0.000 2.387 849 S HA -0.255 4.322 4.470 0.178 0.000 0.230 849 S C 1.887 176.616 174.600 0.214 0.000 1.035 849 S CA 1.948 60.279 58.200 0.218 0.000 1.014 849 S CB -0.323 62.957 63.200 0.133 0.000 0.836 849 S HN 0.464 nan 8.310 nan 0.000 0.466 850 E N 0.235 120.536 120.200 0.169 0.000 2.072 850 E HA -0.088 4.369 4.350 0.178 0.000 0.190 850 E C 1.711 178.366 176.600 0.091 0.000 0.982 850 E CA 1.390 57.858 56.400 0.113 0.000 0.803 850 E CB -0.099 29.649 29.700 0.080 0.000 0.755 850 E HN 0.509 nan 8.360 nan 0.000 0.453 851 D N -0.263 120.208 120.400 0.118 0.000 2.219 851 D HA -0.145 4.602 4.640 0.178 0.000 0.205 851 D C 1.391 177.684 176.300 -0.011 0.000 0.970 851 D CA 0.654 54.713 54.000 0.099 0.000 0.851 851 D CB -0.136 40.804 40.800 0.232 0.000 0.943 851 D HN 0.142 nan 8.370 nan 0.000 0.488 852 F N 1.357 121.189 119.950 -0.196 0.000 2.234 852 F HA -0.021 4.609 4.527 0.172 0.000 0.296 852 F C 2.120 177.829 175.800 -0.151 0.000 1.089 852 F CA 0.812 58.599 58.000 -0.356 0.000 1.343 852 F CB 0.302 39.114 39.000 -0.313 0.000 1.040 852 F HN -0.186 nan 8.300 nan 0.000 0.498 853 E N 0.437 120.598 120.200 -0.065 0.000 2.058 853 E HA -0.276 4.181 4.350 0.178 0.000 0.194 853 E C 1.976 178.480 176.600 -0.159 0.000 0.997 853 E CA 1.825 58.153 56.400 -0.120 0.000 0.801 853 E CB -0.297 29.401 29.700 -0.003 0.000 0.746 853 E HN 0.556 nan 8.360 nan 0.000 0.450 854 E N 0.277 120.415 120.200 -0.103 0.000 2.097 854 E HA -0.183 4.274 4.350 0.178 0.000 0.196 854 E C 2.141 178.657 176.600 -0.140 0.000 1.000 854 E CA 1.251 57.600 56.400 -0.086 0.000 0.804 854 E CB -0.007 29.671 29.700 -0.036 0.000 0.740 854 E HN 0.030 nan 8.360 nan 0.000 0.454 855 V N 0.927 120.703 119.914 -0.229 0.000 2.392 855 V HA -0.317 3.909 4.120 0.178 0.000 0.249 855 V C 2.229 178.124 176.094 -0.331 0.000 1.059 855 V CA 1.887 64.015 62.300 -0.287 0.000 1.051 855 V CB -0.525 31.047 31.823 -0.418 0.000 0.658 855 V HN 0.308 nan 8.190 nan 0.000 0.455 856 Q N 0.017 119.563 119.800 -0.423 0.000 2.061 856 Q HA -0.247 4.200 4.340 0.178 0.000 0.204 856 Q C 2.608 178.522 176.000 -0.145 0.000 0.984 856 Q CA 2.388 58.021 55.803 -0.283 0.000 0.846 856 Q CB -0.373 28.215 28.738 -0.250 0.000 0.902 856 Q HN 0.729 nan 8.270 nan 0.000 0.421 857 R N 0.616 121.043 120.500 -0.121 0.000 2.293 857 R HA -0.096 4.351 4.340 0.178 0.000 0.219 857 R C 2.145 178.403 176.300 -0.071 0.000 1.091 857 R CA 1.473 57.528 56.100 -0.075 0.000 1.004 857 R CB -1.882 28.383 30.300 -0.059 0.000 0.865 857 R HN 0.679 nan 8.270 nan 0.000 0.469 858 C N -2.510 116.739 119.300 -0.086 0.000 2.514 858 C HA 0.145 4.711 4.460 0.178 0.000 0.271 858 C C 2.407 177.357 174.990 -0.067 0.000 1.399 858 C CA 1.081 60.059 59.018 -0.067 0.000 1.765 858 C CB -0.409 27.294 27.740 -0.061 0.000 1.893 858 C HN 0.534 nan 8.230 nan 0.000 0.531 859 T N -0.917 113.589 114.554 -0.078 0.000 3.054 859 T HA 0.406 4.863 4.350 0.178 0.000 0.255 859 T C 1.781 176.429 174.700 -0.086 0.000 1.035 859 T CA 1.010 63.054 62.100 -0.092 0.000 0.941 859 T CB -0.223 68.588 68.868 -0.095 0.000 1.026 859 T HN 0.601 nan 8.240 nan 0.000 0.533 860 A N 1.309 124.090 122.820 -0.065 0.000 1.908 860 A HA 0.074 4.501 4.320 0.178 0.000 0.218 860 A C 1.120 178.674 177.584 -0.050 0.000 1.181 860 A CA 1.162 53.171 52.037 -0.048 0.000 0.627 860 A CB -0.280 18.698 19.000 -0.036 0.000 0.818 860 A HN 0.579 nan 8.150 nan 0.000 0.445 864 I N 1.714 122.157 120.570 -0.213 0.000 2.517 864 I HA 0.061 4.338 4.170 0.178 0.000 0.285 864 I C 1.262 177.280 176.117 -0.166 0.000 1.106 864 I CA 0.085 61.183 61.300 -0.335 0.000 1.402 864 I CB 0.814 38.355 38.000 -0.765 0.000 1.399 864 I HN 0.250 nan 8.210 nan 0.000 0.535 865 T N 4.004 118.532 114.554 -0.042 0.000 2.918 865 T HA 0.513 4.970 4.350 0.178 0.000 0.302 865 T C 0.141 174.971 174.700 0.217 0.000 1.045 865 T CA -0.407 61.742 62.100 0.082 0.000 1.114 865 T CB 1.192 70.109 68.868 0.083 0.000 0.965 865 T HN 0.742 nan 8.240 nan 0.000 0.540 866 A N 2.925 125.877 122.820 0.219 0.000 3.448 866 A HA 0.397 4.824 4.320 0.178 0.000 0.232 866 A C 0.792 178.487 177.584 0.185 0.000 1.018 866 A CA -0.549 51.643 52.037 0.260 0.000 0.996 866 A CB 0.046 19.218 19.000 0.286 0.000 1.283 866 A HN 0.930 nan 8.150 nan 0.000 0.586 867 E N -0.724 119.572 120.200 0.159 0.000 2.230 867 E HA -0.101 4.355 4.350 0.178 0.000 0.192 867 E C 1.010 177.608 176.600 -0.003 0.000 0.987 867 E CA 0.774 57.209 56.400 0.057 0.000 0.841 867 E CB -0.019 29.684 29.700 0.006 0.000 0.783 867 E HN 0.862 nan 8.360 nan 0.000 0.481 868 H N -0.189 118.941 119.070 0.101 0.000 2.387 868 H HA -0.031 4.634 4.556 0.181 0.000 0.299 868 H C 2.269 177.495 175.328 -0.170 0.000 1.090 868 H CA 1.508 57.588 56.048 0.054 0.000 1.332 868 H CB 0.054 29.947 29.762 0.218 0.000 1.386 868 H HN -0.038 nan 8.280 nan 0.000 0.516 869 S N 0.031 115.785 115.700 0.089 0.000 2.368 869 S HA -0.114 4.463 4.470 0.178 0.000 0.224 869 S C 1.711 176.235 174.600 -0.126 0.000 1.029 869 S CA 1.209 59.375 58.200 -0.057 0.000 0.988 869 S CB -0.069 63.232 63.200 0.168 0.000 0.838 869 S HN 0.474 nan 8.310 nan 0.000 0.462 870 N N 0.390 119.073 118.700 -0.027 0.000 2.422 870 N HA 0.038 4.885 4.740 0.178 0.000 0.181 870 N C 0.274 175.762 175.510 -0.037 0.000 1.080 870 N CA 0.130 53.166 53.050 -0.023 0.000 0.893 870 N CB -0.315 38.174 38.487 0.004 0.000 0.973 870 N HN 0.539 nan 8.380 nan 0.000 0.456 871 H N 2.705 121.691 119.070 -0.140 0.000 3.070 871 H HA 0.009 4.671 4.556 0.177 0.000 0.313 871 H C -1.164 174.099 175.328 -0.109 0.000 0.997 871 H CA -0.963 55.008 56.048 -0.129 0.000 1.438 871 H CB 1.120 30.786 29.762 -0.161 0.000 1.455 871 H HN 0.022 nan 8.280 nan 0.000 0.575 872 P HA -0.268 nan 4.420 nan 0.000 0.218 872 P C 0.604 177.940 177.300 0.059 0.000 1.147 872 P CA 1.737 64.779 63.100 -0.097 0.000 0.827 872 P CB 0.130 31.718 31.700 -0.188 0.000 0.778 873 E N -1.158 119.194 120.200 0.253 0.000 2.419 873 E HA 0.025 4.482 4.350 0.178 0.000 0.190 873 E C 0.572 177.265 176.600 0.155 0.000 1.040 873 E CA -0.148 56.382 56.400 0.217 0.000 0.900 873 E CB -0.385 29.443 29.700 0.212 0.000 1.054 873 E HN 0.133 nan 8.360 nan 0.000 0.462 874 N N 0.734 119.452 118.700 0.031 0.000 2.171 874 N HA 0.046 4.892 4.740 0.178 0.000 0.212 874 N C 1.086 176.487 175.510 -0.182 0.000 1.184 874 N CA -0.271 52.667 53.050 -0.187 0.000 0.888 874 N CB 0.360 38.518 38.487 -0.548 0.000 1.038 874 N HN 0.034 nan 8.380 nan 0.000 0.517 875 K N 1.349 121.730 120.400 -0.032 0.000 2.107 875 K HA -0.184 4.242 4.320 0.178 0.000 0.211 875 K C 1.486 178.083 176.600 -0.005 0.000 1.049 875 K CA 1.352 57.632 56.287 -0.012 0.000 0.927 875 K CB -0.391 32.126 32.500 0.030 0.000 0.714 875 K HN 0.576 nan 8.250 nan 0.000 0.452 876 H N -0.992 118.056 119.070 -0.037 0.000 2.547 876 H HA 0.129 4.794 4.556 0.182 0.000 0.266 876 H C 0.720 176.027 175.328 -0.034 0.000 0.988 876 H CA 0.393 56.417 56.048 -0.039 0.000 1.147 876 H CB 0.161 29.901 29.762 -0.038 0.000 1.365 876 H HN 0.112 nan 8.280 nan 0.000 0.589 877 K N 0.668 120.784 120.400 -0.472 0.000 2.367 877 K HA 0.090 4.517 4.320 0.178 0.000 0.194 877 K C -0.165 176.395 176.600 -0.067 0.000 1.027 877 K CA -0.232 55.879 56.287 -0.294 0.000 1.075 877 K CB 0.503 32.870 32.500 -0.223 0.000 0.845 877 K HN 0.156 nan 8.250 nan 0.000 0.529 878 N N 1.796 120.462 118.700 -0.056 0.000 2.422 878 N HA 0.074 4.921 4.740 0.178 0.000 0.266 878 N C 0.429 175.896 175.510 -0.071 0.000 1.007 878 N CA 0.002 53.050 53.050 -0.003 0.000 0.941 878 N CB 1.662 40.169 38.487 0.034 0.000 1.115 878 N HN 0.067 nan 8.380 nan 0.000 0.492 879 R N 2.209 122.637 120.500 -0.119 0.000 2.096 879 R HA -0.068 4.379 4.340 0.178 0.000 0.235 879 R C -0.405 175.596 176.300 -0.498 0.000 1.127 879 R CA 1.454 57.351 56.100 -0.338 0.000 0.968 879 R CB 0.184 30.239 30.300 -0.410 0.000 0.861 879 R HN 0.505 nan 8.270 nan 0.000 0.440 880 Y N 0.152 120.447 120.300 -0.007 0.000 2.373 880 Y HA 0.155 4.809 4.550 0.172 0.000 0.336 880 Y C 1.049 176.952 175.900 0.004 0.000 0.979 880 Y CA -1.240 56.856 58.100 -0.006 0.000 1.080 880 Y CB 1.651 40.102 38.460 -0.015 0.000 1.190 880 Y HN -0.127 nan 8.280 nan 0.000 0.446 881 I N -0.641 120.022 120.570 0.154 0.000 2.335 881 I HA -0.222 4.055 4.170 0.178 0.000 0.251 881 I C 0.739 176.913 176.117 0.096 0.000 1.129 881 I CA 1.683 63.038 61.300 0.092 0.000 1.402 881 I CB -0.421 37.614 38.000 0.060 0.000 1.069 881 I HN 0.596 nan 8.210 nan 0.000 0.424 882 N N 1.503 120.267 118.700 0.106 0.000 2.336 882 N HA 0.162 5.009 4.740 0.178 0.000 0.189 882 N C 0.476 176.072 175.510 0.143 0.000 1.113 882 N CA 0.131 53.243 53.050 0.103 0.000 0.858 882 N CB 0.492 39.013 38.487 0.056 0.000 0.970 882 N HN 0.625 nan 8.380 nan 0.000 0.471 883 I N -0.646 120.011 120.570 0.145 0.000 2.371 883 I HA 0.405 4.682 4.170 0.178 0.000 0.282 883 I C -0.654 175.530 176.117 0.112 0.000 1.031 883 I CA -0.616 60.777 61.300 0.156 0.000 1.180 883 I CB 0.465 38.534 38.000 0.116 0.000 1.336 883 I HN -0.253 nan 8.210 nan 0.000 0.467 884 L N 5.311 126.565 121.223 0.052 0.000 2.347 884 L HA 0.948 5.395 4.340 0.178 0.000 0.268 884 L C 0.357 177.179 176.870 -0.079 0.000 1.019 884 L CA -1.319 53.538 54.840 0.028 0.000 0.806 884 L CB 1.349 43.438 42.059 0.049 0.000 1.339 884 L HN 0.688 nan 8.230 nan 0.000 0.463 885 A N 0.012 122.838 122.820 0.011 0.000 2.273 885 A HA 0.544 4.971 4.320 0.178 0.000 0.320 885 A C -1.015 176.585 177.584 0.026 0.000 1.358 885 A CA -0.434 51.568 52.037 -0.059 0.000 0.910 885 A CB -0.231 18.754 19.000 -0.025 0.000 1.159 885 A HN 0.405 nan 8.150 nan 0.000 0.526 886 Y N 1.685 122.002 120.300 0.029 0.000 2.904 886 Y HA -0.095 4.558 4.550 0.172 0.000 0.336 886 Y C 1.290 177.225 175.900 0.058 0.000 1.263 886 Y CA 0.307 58.450 58.100 0.073 0.000 1.547 886 Y CB 0.167 38.694 38.460 0.110 0.000 1.272 886 Y HN 0.742 nan 8.280 nan 0.000 0.596 887 D N 0.698 121.296 120.400 0.329 0.000 2.144 887 D HA -0.197 4.550 4.640 0.178 0.000 0.199 887 D C 2.026 178.418 176.300 0.154 0.000 0.984 887 D CA 1.882 56.015 54.000 0.222 0.000 0.834 887 D CB -0.247 40.709 40.800 0.259 0.000 0.955 887 D HN 0.797 nan 8.370 nan 0.000 0.465 888 H N -0.156 118.969 119.070 0.093 0.000 2.502 888 H HA 0.110 4.785 4.556 0.199 0.000 0.283 888 H C 1.275 176.653 175.328 0.083 0.000 1.015 888 H CA 1.494 57.579 56.048 0.062 0.000 1.298 888 H CB -0.053 29.726 29.762 0.029 0.000 1.411 888 H HN 0.144 nan 8.280 nan 0.000 0.556 889 S N 0.558 115.966 115.700 -0.487 0.000 2.629 889 S HA 0.144 4.721 4.470 0.178 0.000 0.236 889 S C 0.833 175.338 174.600 -0.159 0.000 1.010 889 S CA -0.920 57.114 58.200 -0.276 0.000 0.981 889 S CB 0.255 63.177 63.200 -0.463 0.000 0.919 889 S HN 0.538 nan 8.310 nan 0.000 0.514 890 R N 0.964 121.366 120.500 -0.165 0.000 2.694 890 R HA 0.448 4.895 4.340 0.178 0.000 0.268 890 R C -0.769 175.337 176.300 -0.324 0.000 1.061 890 R CA -0.461 55.494 56.100 -0.243 0.000 1.133 890 R CB 0.208 30.398 30.300 -0.183 0.000 1.020 890 R HN 0.065 nan 8.270 nan 0.000 0.475 891 V N 2.506 122.136 119.914 -0.475 0.000 2.432 891 V HA 0.224 4.450 4.120 0.178 0.000 0.275 891 V C 0.154 176.074 176.094 -0.289 0.000 1.043 891 V CA -0.571 61.433 62.300 -0.493 0.000 0.925 891 V CB 1.020 32.487 31.823 -0.593 0.000 0.985 891 V HN 0.697 nan 8.190 nan 0.000 0.466 892 K N 5.314 125.618 120.400 -0.160 0.000 2.265 892 K HA 0.577 5.004 4.320 0.178 0.000 0.267 892 K C -0.782 175.781 176.600 -0.062 0.000 0.994 892 K CA -0.575 55.647 56.287 -0.107 0.000 0.860 892 K CB 1.666 34.129 32.500 -0.063 0.000 1.099 892 K HN 0.520 nan 8.250 nan 0.000 0.448 893 L N 3.683 124.873 121.223 -0.055 0.000 2.453 893 L HA 0.147 4.594 4.340 0.178 0.000 0.272 893 L C 0.805 177.684 176.870 0.015 0.000 1.182 893 L CA -0.252 54.583 54.840 -0.008 0.000 0.858 893 L CB -0.051 42.011 42.059 0.005 0.000 1.120 893 L HN 0.427 nan 8.230 nan 0.000 0.474 894 R N 2.314 122.836 120.500 0.036 0.000 2.811 894 R HA 0.144 4.591 4.340 0.178 0.000 0.265 894 R C -1.982 174.343 176.300 0.042 0.000 1.026 894 R CA -1.222 54.904 56.100 0.043 0.000 1.142 894 R CB -0.422 29.914 30.300 0.060 0.000 1.027 894 R HN 0.417 nan 8.270 nan 0.000 0.465 905 D N 0.240 120.686 120.400 0.078 0.000 2.500 905 D HA 0.199 4.946 4.640 0.178 0.000 0.217 905 D C 0.149 176.470 176.300 0.035 0.000 1.159 905 D CA -0.275 53.751 54.000 0.044 0.000 0.828 905 D CB -0.343 40.472 40.800 0.025 0.000 1.039 905 D HN 0.515 nan 8.370 nan 0.000 0.512 906 Y N 1.152 121.439 120.300 -0.021 0.000 2.304 906 Y HA 0.503 5.168 4.550 0.192 0.000 0.327 906 Y C -0.640 175.232 175.900 -0.046 0.000 1.209 906 Y CA -0.577 57.504 58.100 -0.032 0.000 1.299 906 Y CB 0.717 39.180 38.460 0.004 0.000 1.249 906 Y HN 0.002 nan 8.280 nan 0.000 0.519 907 I N 5.602 125.625 120.570 -0.912 0.000 2.731 907 I HA 0.216 4.493 4.170 0.178 0.000 0.289 907 I C -1.681 173.889 176.117 -0.912 0.000 1.399 907 I CA -0.568 60.333 61.300 -0.666 0.000 1.048 907 I CB 1.412 39.227 38.000 -0.309 0.000 1.345 907 I HN 0.716 nan 8.210 nan 0.000 0.425 908 N N 6.521 124.899 118.700 -0.537 0.000 2.605 908 N HA 0.528 5.375 4.740 0.178 0.000 0.282 908 N C -1.142 174.224 175.510 -0.240 0.000 1.206 908 N CA 0.554 53.427 53.050 -0.296 0.000 1.074 908 N CB 0.099 38.598 38.487 0.020 0.000 1.434 908 N HN 0.741 nan 8.380 nan 0.000 0.506 909 A N 2.917 125.552 122.820 -0.308 0.000 2.577 909 A HA 0.570 4.996 4.320 0.178 0.000 0.297 909 A C -1.234 176.167 177.584 -0.305 0.000 1.060 909 A CA -0.927 50.955 52.037 -0.259 0.000 0.697 909 A CB 1.005 19.840 19.000 -0.274 0.000 1.281 909 A HN 0.605 nan 8.150 nan 0.000 0.402 910 N N -0.205 118.341 118.700 -0.256 0.000 2.265 910 N HA 0.642 5.488 4.740 0.178 0.000 0.300 910 N C -1.517 173.846 175.510 -0.244 0.000 1.148 910 N CA -0.509 52.377 53.050 -0.273 0.000 0.772 910 N CB 1.011 39.396 38.487 -0.170 0.000 1.434 910 N HN 0.560 nan 8.380 nan 0.000 0.481 911 Y N 0.181 120.432 120.300 -0.081 0.000 2.346 911 Y HA 0.436 5.062 4.550 0.127 0.000 0.330 911 Y C 0.188 176.080 175.900 -0.014 0.000 1.178 911 Y CA -0.390 57.687 58.100 -0.038 0.000 1.331 911 Y CB 0.624 39.053 38.460 -0.053 0.000 1.253 911 Y HN 0.080 nan 8.280 nan 0.000 0.529 912 V N 2.775 122.831 119.914 0.237 0.000 2.841 912 V HA 0.275 4.502 4.120 0.178 0.000 0.310 912 V C -0.774 175.497 176.094 0.295 0.000 1.090 912 V CA -1.345 61.075 62.300 0.200 0.000 0.930 912 V CB 2.122 34.053 31.823 0.180 0.000 1.014 912 V HN 0.568 nan 8.190 nan 0.000 0.425 913 D N 2.143 122.692 120.400 0.249 0.000 2.341 913 D HA 0.510 5.256 4.640 0.178 0.000 0.245 913 D C 0.530 177.138 176.300 0.514 0.000 1.106 913 D CA 0.514 54.695 54.000 0.301 0.000 0.905 913 D CB 1.716 42.720 40.800 0.340 0.000 1.202 913 D HN 0.767 nan 8.370 nan 0.000 0.426 914 G N -0.172 108.833 108.800 0.342 0.000 2.641 914 G HA2 0.265 4.332 3.960 0.178 0.000 0.239 914 G HA3 0.265 4.332 3.960 0.178 0.000 0.239 914 G C -1.158 173.961 174.900 0.365 0.000 1.402 914 G CA -0.484 44.874 45.100 0.431 0.000 1.046 914 G HN 0.473 nan 8.290 nan 0.000 0.565 915 Y N 0.633 120.967 120.300 0.058 0.000 2.477 915 Y HA 0.300 4.953 4.550 0.171 0.000 0.349 915 Y C 0.973 176.859 175.900 -0.023 0.000 0.977 915 Y CA -0.539 57.526 58.100 -0.057 0.000 1.214 915 Y CB -0.365 37.971 38.460 -0.207 0.000 1.124 915 Y HN 0.728 nan 8.280 nan 0.000 0.521 916 N N 4.202 122.541 118.700 -0.602 0.000 2.725 916 N HA -0.249 4.598 4.740 0.178 0.000 0.249 916 N C -1.066 174.303 175.510 -0.236 0.000 1.103 916 N CA 0.627 53.393 53.050 -0.473 0.000 0.707 916 N CB -0.274 37.797 38.487 -0.694 0.000 1.043 916 N HN 0.502 nan 8.380 nan 0.000 0.553 917 K N 0.768 121.093 120.400 -0.126 0.000 2.640 917 K HA 0.401 4.828 4.320 0.178 0.000 0.245 917 K C -0.659 175.911 176.600 -0.049 0.000 0.962 917 K CA -0.206 56.021 56.287 -0.100 0.000 0.896 917 K CB 1.394 33.821 32.500 -0.121 0.000 1.147 917 K HN 0.221 nan 8.250 nan 0.000 0.445 918 A N 3.164 125.956 122.820 -0.047 0.000 2.540 918 A HA 0.110 4.537 4.320 0.178 0.000 0.239 918 A C 0.280 177.830 177.584 -0.056 0.000 1.061 918 A CA 0.670 52.695 52.037 -0.019 0.000 0.758 918 A CB -0.072 18.904 19.000 -0.041 0.000 0.991 918 A HN 0.859 nan 8.150 nan 0.000 0.502 919 K N 0.334 120.725 120.400 -0.016 0.000 3.209 919 K HA -0.278 4.148 4.320 0.178 0.000 0.289 919 K C 1.186 177.751 176.600 -0.058 0.000 1.191 919 K CA 0.637 56.902 56.287 -0.038 0.000 0.851 919 K CB -2.144 30.210 32.500 -0.244 0.000 1.242 919 K HN 1.125 nan 8.250 nan 0.000 0.480 920 A N -0.248 122.488 122.820 -0.140 0.000 1.997 920 A HA -0.142 4.285 4.320 0.178 0.000 0.221 920 A C 0.617 177.862 177.584 -0.565 0.000 1.172 920 A CA 1.438 53.215 52.037 -0.435 0.000 0.645 920 A CB -0.285 18.304 19.000 -0.685 0.000 0.813 920 A HN 0.415 nan 8.150 nan 0.000 0.454 921 Y N -2.766 117.604 120.300 0.117 0.000 2.634 921 Y HA 0.691 5.265 4.550 0.040 0.000 0.340 921 Y C -0.310 175.651 175.900 0.101 0.000 1.058 921 Y CA -1.220 56.942 58.100 0.103 0.000 1.081 921 Y CB 1.350 39.881 38.460 0.119 0.000 1.295 921 Y HN -0.073 nan 8.280 nan 0.000 0.487 922 I N 1.904 122.604 120.570 0.216 0.000 2.411 922 I HA 0.561 4.838 4.170 0.178 0.000 0.284 922 I C -0.595 175.544 176.117 0.037 0.000 1.012 922 I CA -0.802 60.530 61.300 0.052 0.000 1.119 922 I CB 1.311 39.275 38.000 -0.061 0.000 1.261 922 I HN 0.723 nan 8.210 nan 0.000 0.448 923 A N 4.685 127.510 122.820 0.009 0.000 2.320 923 A HA 0.737 5.164 4.320 0.178 0.000 0.287 923 A C -0.097 177.463 177.584 -0.041 0.000 1.181 923 A CA -0.052 51.981 52.037 -0.006 0.000 0.831 923 A CB 0.905 19.899 19.000 -0.009 0.000 1.102 923 A HN 0.625 nan 8.150 nan 0.000 0.513 924 T N 0.861 115.411 114.554 -0.008 0.000 2.843 924 T HA 0.483 4.940 4.350 0.178 0.000 0.302 924 T C -0.536 174.166 174.700 0.004 0.000 1.232 924 T CA -0.580 61.503 62.100 -0.028 0.000 1.009 924 T CB 1.201 70.047 68.868 -0.035 0.000 1.254 924 T HN 0.870 nan 8.240 nan 0.000 0.504 925 Q N 1.064 120.841 119.800 -0.039 0.000 2.318 925 Q HA 0.622 5.069 4.340 0.178 0.000 0.222 925 Q C 0.589 176.490 176.000 -0.165 0.000 1.003 925 Q CA -0.952 54.836 55.803 -0.025 0.000 0.936 925 Q CB 0.217 28.947 28.738 -0.013 0.000 1.204 925 Q HN 0.746 nan 8.270 nan 0.000 0.524 926 G N 1.980 110.698 108.800 -0.137 0.000 2.313 926 G HA2 0.237 4.304 3.960 0.178 0.000 0.250 926 G HA3 0.237 4.304 3.960 0.178 0.000 0.250 926 G C -2.167 172.510 174.900 -0.372 0.000 1.281 926 G CA -0.809 44.077 45.100 -0.357 0.000 0.917 926 G HN 0.532 nan 8.290 nan 0.000 0.501 927 P HA 0.152 nan 4.420 nan 0.000 0.270 927 P C -0.144 177.068 177.300 -0.147 0.000 1.223 927 P CA -0.189 62.643 63.100 -0.447 0.000 0.785 927 P CB 1.254 32.418 31.700 -0.894 0.000 0.923 928 L N 1.458 122.577 121.223 -0.173 0.000 2.352 928 L HA 0.326 4.772 4.340 0.178 0.000 0.269 928 L C 1.971 178.389 176.870 -0.753 0.000 1.034 928 L CA -0.827 53.849 54.840 -0.273 0.000 0.806 928 L CB 0.395 42.323 42.059 -0.219 0.000 1.244 928 L HN 0.179 nan 8.230 nan 0.000 0.447 929 K N 0.644 120.516 120.400 -0.880 0.000 2.127 929 K HA -0.201 4.225 4.320 0.178 0.000 0.212 929 K C 1.760 177.903 176.600 -0.762 0.000 1.050 929 K CA 2.200 57.777 56.287 -1.183 0.000 0.929 929 K CB -0.307 31.904 32.500 -0.482 0.000 0.715 929 K HN 0.736 nan 8.250 nan 0.000 0.457 930 S N -1.588 113.891 115.700 -0.369 0.000 2.593 930 S HA -0.002 4.574 4.470 0.178 0.000 0.217 930 S C 1.241 175.793 174.600 -0.080 0.000 0.966 930 S CA 0.748 58.867 58.200 -0.135 0.000 0.914 930 S CB 0.005 63.215 63.200 0.017 0.000 0.776 930 S HN 0.397 nan 8.310 nan 0.000 0.523 931 T N -2.385 112.082 114.554 -0.146 0.000 3.132 931 T HA 0.379 4.836 4.350 0.178 0.000 0.274 931 T C 0.771 175.570 174.700 0.165 0.000 1.011 931 T CA -0.441 61.656 62.100 -0.005 0.000 0.899 931 T CB -0.576 68.268 68.868 -0.041 0.000 1.089 931 T HN 0.088 nan 8.240 nan 0.000 0.543 932 F N 2.639 122.618 119.950 0.048 0.000 2.171 932 F HA 0.138 4.769 4.527 0.174 0.000 0.300 932 F C 2.226 178.176 175.800 0.250 0.000 1.090 932 F CA 0.478 58.533 58.000 0.091 0.000 1.293 932 F CB -0.685 38.427 39.000 0.186 0.000 1.013 932 F HN 0.390 nan 8.300 nan 0.000 0.486 933 E N -0.037 120.432 120.200 0.449 0.000 2.028 933 E HA -0.183 4.273 4.350 0.178 0.000 0.191 933 E C 1.819 178.585 176.600 0.277 0.000 0.988 933 E CA 1.301 57.922 56.400 0.368 0.000 0.799 933 E CB -0.205 29.652 29.700 0.263 0.000 0.755 933 E HN 0.246 nan 8.360 nan 0.000 0.447 934 D N 0.217 120.739 120.400 0.203 0.000 2.182 934 D HA -0.173 4.574 4.640 0.178 0.000 0.201 934 D C 1.613 177.980 176.300 0.112 0.000 0.986 934 D CA 0.832 54.909 54.000 0.128 0.000 0.847 934 D CB -0.207 40.644 40.800 0.085 0.000 0.942 934 D HN 0.136 nan 8.370 nan 0.000 0.467 935 F N -0.892 119.037 119.950 -0.036 0.000 2.187 935 F HA -0.026 4.603 4.527 0.169 0.000 0.295 935 F C 1.853 177.518 175.800 -0.225 0.000 1.091 935 F CA 0.845 58.716 58.000 -0.214 0.000 1.308 935 F CB -0.353 38.434 39.000 -0.355 0.000 1.030 935 F HN -0.116 nan 8.300 nan 0.000 0.487 936 W N 1.379 122.657 121.300 -0.036 0.000 2.678 936 W HA 0.081 4.857 4.660 0.193 0.000 0.256 936 W C 1.733 178.236 176.519 -0.027 0.000 1.280 936 W CA 0.237 57.510 57.345 -0.120 0.000 1.345 936 W CB -0.181 29.285 29.460 0.010 0.000 1.118 936 W HN -0.191 nan 8.180 nan 0.000 0.629 940 W N 3.721 125.043 121.300 0.037 0.000 2.315 940 W HA -0.199 4.569 4.660 0.180 0.000 0.323 940 W C 1.804 178.338 176.519 0.026 0.000 1.233 940 W CA 2.511 59.889 57.345 0.055 0.000 1.267 940 W CB -0.144 29.357 29.460 0.068 0.000 1.160 940 W HN 0.126 nan 8.180 nan 0.000 0.474 941 E N -0.297 119.966 120.200 0.106 0.000 2.051 941 E HA -0.272 4.185 4.350 0.178 0.000 0.192 941 E C 2.066 178.617 176.600 -0.081 0.000 0.991 941 E CA 1.337 57.752 56.400 0.025 0.000 0.799 941 E CB -0.472 29.295 29.700 0.112 0.000 0.748 941 E HN 0.256 nan 8.360 nan 0.000 0.449 942 Q N 0.166 119.932 119.800 -0.057 0.000 2.488 942 Q HA -0.060 4.387 4.340 0.178 0.000 0.211 942 Q C 0.383 176.326 176.000 -0.095 0.000 0.967 942 Q CA 0.230 56.005 55.803 -0.047 0.000 0.926 942 Q CB -0.143 28.586 28.738 -0.016 0.000 0.992 942 Q HN 0.397 nan 8.270 nan 0.000 0.506 943 N N 0.571 119.167 118.700 -0.173 0.000 2.818 943 N HA -0.149 4.697 4.740 0.178 0.000 0.250 943 N C -0.508 174.928 175.510 -0.124 0.000 1.108 943 N CA 0.674 53.598 53.050 -0.211 0.000 0.745 943 N CB -0.725 37.651 38.487 -0.186 0.000 1.104 943 N HN 0.340 nan 8.380 nan 0.000 0.557 944 T N -2.068 112.436 114.554 -0.084 0.000 2.884 944 T HA 0.497 4.954 4.350 0.178 0.000 0.298 944 T C 1.383 176.084 174.700 0.000 0.000 0.998 944 T CA 0.539 62.614 62.100 -0.042 0.000 1.124 944 T CB 1.436 70.274 68.868 -0.050 0.000 0.931 944 T HN 0.241 nan 8.240 nan 0.000 0.531 945 G N 3.986 112.799 108.800 0.022 0.000 2.709 945 G HA2 0.280 4.347 3.960 0.178 0.000 0.208 945 G HA3 0.280 4.347 3.960 0.178 0.000 0.208 945 G C 0.256 175.226 174.900 0.116 0.000 1.129 945 G CA -0.113 45.027 45.100 0.066 0.000 0.793 945 G HN 0.641 nan 8.290 nan 0.000 0.524 946 I N 0.677 121.307 120.570 0.100 0.000 2.740 946 I HA 0.566 4.843 4.170 0.178 0.000 0.303 946 I C -0.855 175.333 176.117 0.117 0.000 1.044 946 I CA -1.860 59.527 61.300 0.144 0.000 1.064 946 I CB 1.850 39.918 38.000 0.113 0.000 1.249 946 I HN -0.146 nan 8.210 nan 0.000 0.433 947 I N 4.442 125.112 120.570 0.167 0.000 2.478 947 I HA 0.442 4.718 4.170 0.178 0.000 0.287 947 I C -0.214 175.983 176.117 0.133 0.000 1.042 947 I CA -0.499 60.875 61.300 0.125 0.000 1.067 947 I CB 2.217 40.313 38.000 0.160 0.000 1.233 947 I HN 0.167 nan 8.210 nan 0.000 0.431 951 T N -0.115 114.464 114.554 0.041 0.000 2.821 951 T HA 0.467 4.924 4.350 0.178 0.000 0.306 951 T C -1.383 173.473 174.700 0.260 0.000 1.313 951 T CA -0.395 61.768 62.100 0.105 0.000 1.012 951 T CB 2.348 71.268 68.868 0.087 0.000 1.298 951 T HN 0.185 nan 8.240 nan 0.000 0.502 952 N N 1.884 120.732 118.700 0.247 0.000 2.495 952 N HA 0.379 5.226 4.740 0.178 0.000 0.280 952 N C 1.535 177.183 175.510 0.230 0.000 1.168 952 N CA -0.425 52.801 53.050 0.293 0.000 0.978 952 N CB 1.489 40.100 38.487 0.206 0.000 1.191 952 N HN 0.532 nan 8.380 nan 0.000 0.497 953 L N 0.490 121.856 121.223 0.237 0.000 2.013 953 L HA -0.106 4.340 4.340 0.178 0.000 0.212 953 L C 0.545 177.487 176.870 0.119 0.000 1.073 953 L CA 1.176 56.117 54.840 0.167 0.000 0.753 953 L CB -0.138 41.997 42.059 0.127 0.000 0.890 953 L HN 0.223 nan 8.230 nan 0.000 0.432 954 V N -0.316 119.664 119.914 0.112 0.000 2.588 954 V HA 0.320 4.547 4.120 0.178 0.000 0.304 954 V C -0.711 175.437 176.094 0.090 0.000 1.042 954 V CA -0.707 61.644 62.300 0.085 0.000 0.877 954 V CB 1.959 33.820 31.823 0.064 0.000 0.996 954 V HN 0.147 nan 8.190 nan 0.000 0.425 955 E N 3.060 123.310 120.200 0.083 0.000 2.246 955 E HA 0.423 4.880 4.350 0.178 0.000 0.266 955 E C -0.615 176.024 176.600 0.065 0.000 0.880 955 E CA -1.012 55.437 56.400 0.081 0.000 0.762 955 E CB 2.017 31.773 29.700 0.094 0.000 1.180 955 E HN 0.625 nan 8.360 nan 0.000 0.416 956 K N 1.659 122.093 120.400 0.057 0.000 3.156 956 K HA -0.310 4.117 4.320 0.178 0.000 0.266 956 K C 0.682 177.306 176.600 0.040 0.000 0.966 956 K CA 1.010 57.324 56.287 0.045 0.000 0.719 956 K CB -1.624 30.902 32.500 0.044 0.000 1.333 956 K HN 1.058 nan 8.250 nan 0.000 0.468 957 G N -0.651 108.173 108.800 0.039 0.000 2.245 957 G HA2 -0.377 3.689 3.960 0.178 0.000 0.264 957 G HA3 -0.377 3.689 3.960 0.178 0.000 0.264 957 G C 0.007 174.928 174.900 0.036 0.000 0.985 957 G CA 0.750 45.871 45.100 0.034 0.000 0.625 957 G HN 0.501 nan 8.290 nan 0.000 0.536 958 R N 0.129 120.655 120.500 0.045 0.000 2.532 958 R HA 0.620 5.066 4.340 0.178 0.000 0.295 958 R C 0.346 176.679 176.300 0.055 0.000 0.968 958 R CA -0.964 55.165 56.100 0.048 0.000 0.916 958 R CB 1.063 31.397 30.300 0.057 0.000 1.124 958 R HN 0.041 nan 8.270 nan 0.000 0.463 959 R N 2.079 122.606 120.500 0.045 0.000 2.491 959 R HA 0.065 4.511 4.340 0.178 0.000 0.283 959 R C 0.237 176.572 176.300 0.058 0.000 1.072 959 R CA 0.139 56.264 56.100 0.042 0.000 1.048 959 R CB 0.782 31.090 30.300 0.014 0.000 0.983 959 R HN 0.558 nan 8.270 nan 0.000 0.450 960 K N 0.673 121.119 120.400 0.076 0.000 2.435 960 K HA 0.119 4.546 4.320 0.178 0.000 0.199 960 K C 0.375 177.028 176.600 0.089 0.000 1.153 960 K CA 0.213 56.560 56.287 0.100 0.000 0.974 960 K CB 0.430 33.002 32.500 0.121 0.000 0.997 960 K HN 0.511 nan 8.250 nan 0.000 0.547 961 C N 2.222 121.576 119.300 0.089 0.000 3.046 961 C HA 0.346 4.912 4.460 0.178 0.000 0.388 961 C C -1.555 173.497 174.990 0.104 0.000 1.041 961 C CA -0.957 58.121 59.018 0.101 0.000 1.241 961 C CB 0.839 28.701 27.740 0.203 0.000 1.638 961 C HN 0.257 nan 8.230 nan 0.000 0.539 962 D N 2.742 123.208 120.400 0.110 0.000 2.382 962 D HA 0.130 4.877 4.640 0.178 0.000 0.245 962 D C 0.112 176.512 176.300 0.166 0.000 1.120 962 D CA 0.622 54.721 54.000 0.166 0.000 0.890 962 D CB 0.940 41.861 40.800 0.200 0.000 1.201 962 D HN 0.688 nan 8.370 nan 0.000 0.433 963 Q N 2.064 121.834 119.800 -0.051 0.000 2.301 963 Q HA -0.039 4.408 4.340 0.178 0.000 0.262 963 Q C -0.089 175.556 176.000 -0.592 0.000 1.168 963 Q CA -0.116 55.341 55.803 -0.577 0.000 0.908 963 Q CB 0.021 28.326 28.738 -0.721 0.000 1.348 963 Q HN 0.554 nan 8.270 nan 0.000 0.441 964 Y N 2.267 122.171 120.300 -0.660 0.000 2.468 964 Y HA 0.266 4.928 4.550 0.186 0.000 0.268 964 Y C -0.765 174.880 175.900 -0.424 0.000 1.177 964 Y CA -1.190 56.214 58.100 -1.161 0.000 1.265 964 Y CB -0.301 37.526 38.460 -1.055 0.000 1.103 964 Y HN 0.427 nan 8.280 nan 0.000 0.522 965 W N 0.361 121.444 121.300 -0.362 0.000 2.962 965 W HA 0.801 5.568 4.660 0.178 0.000 0.341 965 W C -3.163 173.432 176.519 0.126 0.000 1.155 965 W CA -3.153 54.164 57.345 -0.046 0.000 1.165 965 W CB 0.661 30.017 29.460 -0.174 0.000 1.435 965 W HN -0.310 nan 8.180 nan 0.000 0.546 966 P HA 0.023 nan 4.420 nan 0.000 0.275 966 P C 0.480 177.931 177.300 0.251 0.000 1.227 966 P CA 0.260 63.490 63.100 0.218 0.000 0.781 966 P CB 1.967 33.817 31.700 0.250 0.000 0.906 967 T N 0.237 114.845 114.554 0.089 0.000 3.054 967 T HA 0.016 4.472 4.350 0.178 0.000 0.259 967 T C 0.448 175.235 174.700 0.146 0.000 1.092 967 T CA 0.606 62.770 62.100 0.106 0.000 1.121 967 T CB -0.127 68.744 68.868 0.004 0.000 0.912 967 T HN 0.720 nan 8.240 nan 0.000 0.489 968 E N -0.236 120.035 120.200 0.119 0.000 2.388 968 E HA 0.388 4.844 4.350 0.178 0.000 0.280 968 E C -0.797 175.853 176.600 0.084 0.000 1.019 968 E CA -1.002 55.454 56.400 0.094 0.000 0.806 968 E CB 0.650 30.384 29.700 0.056 0.000 1.246 968 E HN 0.039 nan 8.360 nan 0.000 0.443 969 N N -0.182 118.561 118.700 0.071 0.000 1.387 969 N HA -0.171 4.676 4.740 0.178 0.000 0.119 969 N C -0.945 174.612 175.510 0.078 0.000 0.852 969 N CA 1.212 54.295 53.050 0.055 0.000 0.874 969 N CB -1.317 37.187 38.487 0.028 0.000 0.970 969 N HN 0.611 nan 8.380 nan 0.000 0.642 970 S N 0.261 115.984 115.700 0.039 0.000 2.578 970 S HA 0.647 5.224 4.470 0.178 0.000 0.301 970 S C -0.364 174.217 174.600 -0.033 0.000 1.091 970 S CA -0.481 57.729 58.200 0.018 0.000 1.032 970 S CB 2.435 65.625 63.200 -0.017 0.000 1.064 970 S HN 0.547 nan 8.310 nan 0.000 0.508 971 E N 0.741 120.885 120.200 -0.094 0.000 2.413 971 E HA 0.430 4.887 4.350 0.178 0.000 0.277 971 E C -1.662 174.647 176.600 -0.485 0.000 0.958 971 E CA -0.563 55.671 56.400 -0.277 0.000 0.779 971 E CB 1.524 31.045 29.700 -0.297 0.000 1.278 971 E HN 0.515 nan 8.360 nan 0.000 0.456 972 E N 2.080 121.932 120.200 -0.580 0.000 2.171 972 E HA 0.386 4.842 4.350 0.178 0.000 0.271 972 E C -1.437 174.828 176.600 -0.558 0.000 0.916 972 E CA -0.732 55.405 56.400 -0.439 0.000 0.774 972 E CB 0.817 30.380 29.700 -0.227 0.000 1.128 972 E HN 0.493 nan 8.360 nan 0.000 0.403 973 Y N 2.923 123.210 120.300 -0.022 0.000 2.488 973 Y HA 0.391 5.052 4.550 0.184 0.000 0.330 973 Y C 0.817 176.771 175.900 0.090 0.000 1.013 973 Y CA -0.214 57.944 58.100 0.096 0.000 1.304 973 Y CB 1.503 40.091 38.460 0.214 0.000 1.098 973 Y HN 0.866 nan 8.280 nan 0.000 0.498 974 G N 2.396 111.302 108.800 0.176 0.000 2.591 974 G HA2 -0.398 3.669 3.960 0.178 0.000 0.298 974 G HA3 -0.398 3.669 3.960 0.178 0.000 0.298 974 G C 0.741 175.659 174.900 0.029 0.000 1.195 974 G CA 0.622 45.783 45.100 0.101 0.000 0.989 974 G HN 0.578 nan 8.290 nan 0.000 0.551 975 N N 0.788 119.488 118.700 0.001 0.000 2.383 975 N HA 0.214 5.061 4.740 0.178 0.000 0.192 975 N C 0.258 175.689 175.510 -0.133 0.000 1.141 975 N CA 0.596 53.601 53.050 -0.075 0.000 0.851 975 N CB 0.258 38.680 38.487 -0.109 0.000 0.976 975 N HN 0.450 nan 8.380 nan 0.000 0.465 976 I N 1.191 121.717 120.570 -0.073 0.000 2.406 976 I HA 0.300 4.577 4.170 0.178 0.000 0.290 976 I C -0.141 175.901 176.117 -0.125 0.000 0.999 976 I CA -0.477 60.748 61.300 -0.126 0.000 1.124 976 I CB 1.815 39.778 38.000 -0.062 0.000 1.289 976 I HN -0.170 nan 8.210 nan 0.000 0.441 977 I N 6.684 127.161 120.570 -0.154 0.000 2.331 977 I HA 0.388 4.665 4.170 0.178 0.000 0.292 977 I C -0.458 175.555 176.117 -0.174 0.000 0.998 977 I CA -0.797 60.413 61.300 -0.150 0.000 1.267 977 I CB 1.113 39.050 38.000 -0.106 0.000 1.386 977 I HN 0.133 nan 8.210 nan 0.000 0.476 978 V N 5.084 124.877 119.914 -0.202 0.000 2.483 978 V HA 0.488 4.714 4.120 0.178 0.000 0.295 978 V C 0.058 176.152 176.094 -0.001 0.000 1.035 978 V CA -0.249 61.898 62.300 -0.255 0.000 0.896 978 V CB 2.007 33.492 31.823 -0.563 0.000 0.986 978 V HN 0.774 nan 8.190 nan 0.000 0.447 979 T N 5.036 119.675 114.554 0.142 0.000 2.928 979 T HA 0.388 4.845 4.350 0.178 0.000 0.296 979 T C -0.789 174.109 174.700 0.330 0.000 1.000 979 T CA -0.374 61.847 62.100 0.202 0.000 0.989 979 T CB 1.401 70.329 68.868 0.099 0.000 1.005 979 T HN 0.434 nan 8.240 nan 0.000 0.442 980 L N 4.352 125.756 121.223 0.301 0.000 2.433 980 L HA 0.356 4.803 4.340 0.178 0.000 0.275 980 L C 0.972 177.812 176.870 -0.050 0.000 1.128 980 L CA 0.462 55.308 54.840 0.010 0.000 0.875 980 L CB 0.301 42.400 42.059 0.066 0.000 1.171 980 L HN 0.416 nan 8.230 nan 0.000 0.463 981 K N 2.119 122.443 120.400 -0.127 0.000 2.313 981 K HA 0.298 4.725 4.320 0.178 0.000 0.197 981 K C 0.162 176.709 176.600 -0.088 0.000 1.061 981 K CA 0.841 57.089 56.287 -0.065 0.000 0.980 981 K CB 0.132 32.612 32.500 -0.032 0.000 0.888 981 K HN 0.768 nan 8.250 nan 0.000 0.502 982 S N -1.238 114.369 115.700 -0.154 0.000 2.595 982 S HA 0.534 5.110 4.470 0.178 0.000 0.270 982 S C -1.017 173.483 174.600 -0.166 0.000 1.145 982 S CA -0.833 57.293 58.200 -0.124 0.000 0.825 982 S CB 1.975 65.123 63.200 -0.086 0.000 1.107 982 S HN -0.084 nan 8.310 nan 0.000 0.461 983 T N 1.361 115.843 114.554 -0.120 0.000 2.912 983 T HA 0.734 5.190 4.350 0.178 0.000 0.299 983 T C -1.436 173.198 174.700 -0.110 0.000 1.052 983 T CA -0.727 61.302 62.100 -0.118 0.000 0.996 983 T CB 1.716 70.538 68.868 -0.077 0.000 1.070 983 T HN 0.680 nan 8.240 nan 0.000 0.465 984 K N 1.877 122.202 120.400 -0.126 0.000 2.482 984 K HA 0.652 5.079 4.320 0.178 0.000 0.251 984 K C -1.210 175.252 176.600 -0.230 0.000 0.936 984 K CA -0.382 55.797 56.287 -0.179 0.000 0.791 984 K CB 1.971 34.375 32.500 -0.159 0.000 1.213 984 K HN 0.499 nan 8.250 nan 0.000 0.428 985 I N 3.507 123.899 120.570 -0.295 0.000 2.362 985 I HA 0.332 4.608 4.170 0.178 0.000 0.289 985 I C -0.388 175.470 176.117 -0.433 0.000 0.994 985 I CA -0.724 60.410 61.300 -0.277 0.000 1.158 985 I CB 1.201 39.096 38.000 -0.174 0.000 1.315 985 I HN 0.626 nan 8.210 nan 0.000 0.451 986 H N 3.027 121.886 119.070 -0.352 0.000 2.630 986 H HA 0.471 5.135 4.556 0.179 0.000 0.343 986 H C 1.033 176.211 175.328 -0.249 0.000 1.232 986 H CA -0.138 55.706 56.048 -0.340 0.000 1.294 986 H CB 1.286 30.687 29.762 -0.602 0.000 1.746 986 H HN 0.647 nan 8.280 nan 0.000 0.593 987 A N 0.106 122.921 122.820 -0.008 0.000 1.903 987 A HA -0.228 4.199 4.320 0.178 0.000 0.219 987 A C 1.555 179.094 177.584 -0.074 0.000 1.191 987 A CA 2.426 54.447 52.037 -0.027 0.000 0.638 987 A CB -0.995 18.014 19.000 0.016 0.000 0.823 987 A HN 0.716 nan 8.150 nan 0.000 0.451 988 C N -3.171 116.091 119.300 -0.064 0.000 3.336 988 C HA 0.524 5.091 4.460 0.178 0.000 0.291 988 C C -0.022 174.724 174.990 -0.407 0.000 1.363 988 C CA -0.104 58.760 59.018 -0.256 0.000 1.737 988 C CB -1.557 26.072 27.740 -0.185 0.000 2.274 988 C HN 0.666 nan 8.230 nan 0.000 0.663 989 Y N -1.010 119.150 120.300 -0.234 0.000 2.638 989 Y HA 0.698 5.357 4.550 0.182 0.000 0.335 989 Y C -0.652 175.267 175.900 0.032 0.000 1.155 989 Y CA -0.954 57.039 58.100 -0.178 0.000 1.046 989 Y CB 0.715 39.197 38.460 0.035 0.000 1.303 989 Y HN -0.094 nan 8.280 nan 0.000 0.460 990 T N 0.690 115.269 114.554 0.042 0.000 2.893 990 T HA 0.740 5.197 4.350 0.178 0.000 0.291 990 T C -1.871 172.894 174.700 0.107 0.000 1.028 990 T CA -0.655 61.440 62.100 -0.008 0.000 0.995 990 T CB 1.425 70.239 68.868 -0.090 0.000 1.051 990 T HN 0.778 nan 8.240 nan 0.000 0.470 991 V N 4.878 124.789 119.914 -0.006 0.000 2.357 991 V HA 0.543 4.769 4.120 0.178 0.000 0.284 991 V C 0.077 176.074 176.094 -0.161 0.000 1.018 991 V CA -0.828 61.393 62.300 -0.131 0.000 0.841 991 V CB 1.182 32.891 31.823 -0.189 0.000 0.991 991 V HN 0.838 nan 8.190 nan 0.000 0.437 992 R N 4.168 124.553 120.500 -0.192 0.000 2.295 992 R HA 0.567 5.014 4.340 0.178 0.000 0.324 992 R C -0.301 175.775 176.300 -0.373 0.000 0.968 992 R CA -0.742 55.154 56.100 -0.340 0.000 0.837 992 R CB 2.209 32.228 30.300 -0.469 0.000 1.133 992 R HN 0.589 nan 8.270 nan 0.000 0.450 993 R N 3.831 124.104 120.500 -0.379 0.000 2.255 993 R HA 0.309 4.756 4.340 0.178 0.000 0.326 993 R C -1.138 174.967 176.300 -0.324 0.000 0.986 993 R CA -0.254 55.720 56.100 -0.210 0.000 0.847 993 R CB 0.544 30.784 30.300 -0.100 0.000 1.111 993 R HN 0.374 nan 8.270 nan 0.000 0.452 994 F N 0.937 120.941 119.950 0.089 0.000 2.541 994 F HA 0.440 5.074 4.527 0.178 0.000 0.331 994 F C 0.465 176.320 175.800 0.090 0.000 1.057 994 F CA -0.585 57.475 58.000 0.101 0.000 0.975 994 F CB 2.228 41.322 39.000 0.157 0.000 1.246 994 F HN 0.362 nan 8.300 nan 0.000 0.484 995 S N 2.565 118.441 115.700 0.293 0.000 2.594 995 S HA 0.789 5.365 4.470 0.178 0.000 0.296 995 S C -0.958 173.727 174.600 0.142 0.000 1.124 995 S CA -0.559 57.752 58.200 0.186 0.000 1.011 995 S CB 0.398 63.672 63.200 0.123 0.000 1.016 995 S HN 0.578 nan 8.310 nan 0.000 0.485 996 I N 1.687 122.340 120.570 0.139 0.000 2.957 996 I HA 0.829 5.106 4.170 0.178 0.000 0.310 996 I C -0.759 175.426 176.117 0.113 0.000 1.063 996 I CA -1.218 60.122 61.300 0.067 0.000 1.033 996 I CB 2.172 40.192 38.000 0.034 0.000 1.230 996 I HN 0.732 nan 8.210 nan 0.000 0.447 997 R N 2.837 123.325 120.500 -0.020 0.000 2.535 997 R HA 0.309 4.756 4.340 0.178 0.000 0.274 997 R C -1.621 174.443 176.300 -0.393 0.000 1.090 997 R CA -0.609 55.412 56.100 -0.132 0.000 0.930 997 R CB 1.418 31.675 30.300 -0.071 0.000 1.223 997 R HN 0.854 nan 8.270 nan 0.000 0.441 998 N N 1.643 119.834 118.700 -0.847 0.000 2.497 998 N HA 0.054 4.901 4.740 0.178 0.000 0.271 998 N C -0.248 175.015 175.510 -0.413 0.000 1.142 998 N CA 0.401 52.963 53.050 -0.812 0.000 0.965 998 N CB 1.810 39.512 38.487 -1.308 0.000 1.077 998 N HN 0.598 nan 8.380 nan 0.000 0.462 999 T N 2.942 117.330 114.554 -0.277 0.000 3.219 999 T HA 0.119 4.576 4.350 0.178 0.000 0.249 999 T C 0.040 174.663 174.700 -0.129 0.000 1.099 999 T CA 0.448 62.450 62.100 -0.164 0.000 0.988 999 T CB 0.016 68.809 68.868 -0.125 0.000 0.999 999 T HN 0.353 nan 8.240 nan 0.000 0.550 1015 E N 1.425 121.819 120.200 0.324 0.000 2.317 1015 E HA 0.558 5.014 4.350 0.178 0.000 0.270 1015 E C -0.924 175.830 176.600 0.256 0.000 0.885 1015 E CA -0.730 55.829 56.400 0.265 0.000 0.760 1015 E CB 3.143 32.930 29.700 0.146 0.000 1.227 1015 E HN 0.396 nan 8.360 nan 0.000 0.434 1016 R N 1.589 122.241 120.500 0.254 0.000 2.566 1016 R HA 0.327 4.773 4.340 0.178 0.000 0.271 1016 R C -1.636 174.769 176.300 0.174 0.000 1.071 1016 R CA -0.544 55.661 56.100 0.175 0.000 0.915 1016 R CB 1.920 32.298 30.300 0.130 0.000 1.228 1016 R HN 0.321 nan 8.270 nan 0.000 0.449 1017 V N 4.797 124.793 119.914 0.137 0.000 2.432 1017 V HA 0.281 4.508 4.120 0.178 0.000 0.271 1017 V C -0.055 176.145 176.094 0.178 0.000 1.046 1017 V CA -0.258 62.132 62.300 0.150 0.000 0.945 1017 V CB 1.368 33.259 31.823 0.112 0.000 0.992 1017 V HN 0.434 nan 8.190 nan 0.000 0.471 1018 V N 6.798 126.864 119.914 0.253 0.000 2.715 1018 V HA 0.566 4.793 4.120 0.178 0.000 0.310 1018 V C -0.199 176.091 176.094 0.326 0.000 1.054 1018 V CA -0.592 61.883 62.300 0.293 0.000 0.928 1018 V CB 2.214 34.267 31.823 0.383 0.000 1.007 1018 V HN 0.643 nan 8.190 nan 0.000 0.437 1019 I N 3.610 124.353 120.570 0.288 0.000 2.447 1019 I HA 0.414 4.691 4.170 0.178 0.000 0.287 1019 I C -0.498 175.783 176.117 0.274 0.000 1.023 1019 I CA -0.394 61.050 61.300 0.240 0.000 1.083 1019 I CB 1.894 40.022 38.000 0.213 0.000 1.245 1019 I HN 0.622 nan 8.210 nan 0.000 0.434 1020 Q N 6.454 126.385 119.800 0.219 0.000 2.325 1020 Q HA 0.353 4.799 4.340 0.178 0.000 0.262 1020 Q C -1.888 174.169 176.000 0.095 0.000 0.968 1020 Q CA -0.614 55.319 55.803 0.216 0.000 0.877 1020 Q CB 1.378 30.255 28.738 0.231 0.000 1.253 1020 Q HN 0.509 nan 8.270 nan 0.000 0.448 1021 Y N 3.163 123.598 120.300 0.225 0.000 2.383 1021 Y HA 0.199 4.856 4.550 0.179 0.000 0.344 1021 Y C -0.145 176.093 175.900 0.563 0.000 0.986 1021 Y CA -0.425 57.915 58.100 0.400 0.000 1.175 1021 Y CB 0.649 39.229 38.460 0.200 0.000 1.152 1021 Y HN 0.584 nan 8.280 nan 0.000 0.511 1022 H N 4.211 123.569 119.070 0.479 0.000 2.638 1022 H HA 0.224 4.888 4.556 0.179 0.000 0.317 1022 H C -1.784 173.659 175.328 0.191 0.000 1.006 1022 H CA -1.627 54.568 56.048 0.246 0.000 1.222 1022 H CB 0.121 29.918 29.762 0.057 0.000 1.419 1022 H HN 0.645 nan 8.280 nan 0.000 0.489 1023 Y N 4.146 124.456 120.300 0.017 0.000 2.359 1023 Y HA 0.205 4.863 4.550 0.181 0.000 0.334 1023 Y C 1.093 176.932 175.900 -0.102 0.000 1.058 1023 Y CA 0.823 58.715 58.100 -0.347 0.000 1.244 1023 Y CB 1.079 39.028 38.460 -0.851 0.000 1.187 1023 Y HN 0.766 nan 8.280 nan 0.000 0.510 1024 T N 0.224 114.454 114.554 -0.540 0.000 2.975 1024 T HA 0.117 4.574 4.350 0.178 0.000 0.257 1024 T C 0.606 175.188 174.700 -0.195 0.000 1.003 1024 T CA -0.048 61.857 62.100 -0.324 0.000 0.932 1024 T CB 0.184 68.817 68.868 -0.391 0.000 1.087 1024 T HN 0.657 nan 8.240 nan 0.000 0.512 1025 Q N 0.482 120.086 119.800 -0.327 0.000 2.263 1025 Q HA 0.188 4.635 4.340 0.178 0.000 0.337 1025 Q C -1.238 174.863 176.000 0.169 0.000 0.906 1025 Q CA -0.637 55.110 55.803 -0.094 0.000 1.124 1025 Q CB 0.294 28.945 28.738 -0.145 0.000 1.255 1025 Q HN 0.546 nan 8.270 nan 0.000 0.435 1026 W N 2.571 123.967 121.300 0.159 0.000 2.311 1026 W HA 0.278 5.052 4.660 0.189 0.000 0.310 1026 W C -2.454 174.095 176.519 0.050 0.000 1.274 1026 W CA -1.747 55.694 57.345 0.159 0.000 1.215 1026 W CB 0.788 30.326 29.460 0.130 0.000 1.227 1026 W HN 0.176 nan 8.180 nan 0.000 0.523 1027 P HA -0.085 nan 4.420 nan 0.000 0.268 1027 P C 0.080 177.474 177.300 0.156 0.000 1.208 1027 P CA 0.361 63.493 63.100 0.055 0.000 0.777 1027 P CB 0.680 32.335 31.700 -0.075 0.000 0.875 1031 V N -2.582 117.200 119.914 -0.220 0.000 3.181 1031 V HA 0.863 5.090 4.120 0.178 0.000 0.308 1031 V C -2.860 172.745 176.094 -0.815 0.000 1.214 1031 V CA -2.156 59.734 62.300 -0.684 0.000 1.053 1031 V CB 1.309 32.696 31.823 -0.727 0.000 1.069 1031 V HN 0.602 nan 8.190 nan 0.000 0.441 1032 P HA 0.098 nan 4.420 nan 0.000 0.270 1032 P C 0.388 177.482 177.300 -0.343 0.000 1.216 1032 P CA 0.364 63.082 63.100 -0.636 0.000 0.788 1032 P CB 0.520 31.884 31.700 -0.560 0.000 0.883 1033 E N -0.684 119.318 120.200 -0.329 0.000 2.340 1033 E HA -0.022 4.435 4.350 0.178 0.000 0.194 1033 E C -0.345 175.909 176.600 -0.577 0.000 0.996 1033 E CA 0.408 56.498 56.400 -0.517 0.000 0.869 1033 E CB 0.177 29.394 29.700 -0.804 0.000 0.835 1033 E HN 0.428 nan 8.360 nan 0.000 0.493 1034 Y N -1.187 119.156 120.300 0.072 0.000 2.361 1034 Y HA 0.445 5.101 4.550 0.177 0.000 0.337 1034 Y C 0.549 176.524 175.900 0.125 0.000 0.965 1034 Y CA -0.664 57.478 58.100 0.070 0.000 1.091 1034 Y CB 1.677 40.164 38.460 0.045 0.000 1.182 1034 Y HN -0.127 nan 8.280 nan 0.000 0.450 1035 A N 2.297 125.215 122.820 0.162 0.000 2.119 1035 A HA -0.065 4.362 4.320 0.178 0.000 0.216 1035 A C 1.932 179.572 177.584 0.093 0.000 1.152 1035 A CA 0.770 52.812 52.037 0.009 0.000 0.708 1035 A CB -0.331 18.423 19.000 -0.409 0.000 0.805 1035 A HN 0.856 nan 8.150 nan 0.000 0.460 1036 L N 0.698 121.995 121.223 0.123 0.000 1.990 1036 L HA -0.089 4.358 4.340 0.178 0.000 0.213 1036 L C -0.770 176.197 176.870 0.161 0.000 1.072 1036 L CA 2.607 57.511 54.840 0.106 0.000 0.755 1036 L CB -1.089 41.014 42.059 0.072 0.000 0.889 1036 L HN 0.180 nan 8.230 nan 0.000 0.432 1037 P HA -0.111 nan 4.420 nan 0.000 0.218 1037 P C 2.049 179.575 177.300 0.377 0.000 1.149 1037 P CA 1.186 64.465 63.100 0.298 0.000 0.817 1037 P CB -0.034 31.866 31.700 0.332 0.000 0.785 1038 V N -0.398 119.702 119.914 0.311 0.000 2.358 1038 V HA -0.211 4.016 4.120 0.178 0.000 0.246 1038 V C 2.504 178.732 176.094 0.223 0.000 1.047 1038 V CA 1.409 63.852 62.300 0.239 0.000 1.035 1038 V CB -1.209 30.724 31.823 0.184 0.000 0.658 1038 V HN 0.063 nan 8.190 nan 0.000 0.452 1039 L N 0.332 121.635 121.223 0.133 0.000 2.021 1039 L HA -0.285 4.162 4.340 0.178 0.000 0.215 1039 L C 2.811 179.717 176.870 0.061 0.000 1.074 1039 L CA 2.515 57.386 54.840 0.051 0.000 0.760 1039 L CB -0.720 41.349 42.059 0.016 0.000 0.889 1039 L HN 0.564 nan 8.230 nan 0.000 0.433 1040 T N -1.713 112.912 114.554 0.118 0.000 2.904 1040 T HA -0.229 4.228 4.350 0.178 0.000 0.267 1040 T C 1.714 176.434 174.700 0.033 0.000 1.059 1040 T CA 1.007 63.159 62.100 0.087 0.000 1.137 1040 T CB -0.306 68.632 68.868 0.116 0.000 0.879 1040 T HN 0.290 nan 8.240 nan 0.000 0.467 1041 F N 1.896 121.793 119.950 -0.090 0.000 2.075 1041 F HA 0.026 4.658 4.527 0.175 0.000 0.297 1041 F C 2.220 177.939 175.800 -0.134 0.000 1.113 1041 F CA 1.240 59.087 58.000 -0.254 0.000 1.218 1041 F CB -0.783 38.218 39.000 0.003 0.000 0.984 1041 F HN 0.030 nan 8.300 nan 0.000 0.472 1042 V N 0.983 120.829 119.914 -0.114 0.000 2.287 1042 V HA -0.325 3.901 4.120 0.178 0.000 0.248 1042 V C 2.589 178.518 176.094 -0.274 0.000 1.053 1042 V CA 2.355 64.504 62.300 -0.251 0.000 1.027 1042 V CB -0.749 30.927 31.823 -0.245 0.000 0.646 1042 V HN 0.276 nan 8.190 nan 0.000 0.447 1043 R N -0.458 119.932 120.500 -0.182 0.000 2.097 1043 R HA -0.176 4.270 4.340 0.178 0.000 0.236 1043 R C 2.590 178.782 176.300 -0.180 0.000 1.135 1043 R CA 2.056 58.066 56.100 -0.150 0.000 0.934 1043 R CB -0.353 29.897 30.300 -0.084 0.000 0.846 1043 R HN 0.441 nan 8.270 nan 0.000 0.431 1044 R N -0.187 120.191 120.500 -0.204 0.000 2.073 1044 R HA -0.076 4.370 4.340 0.178 0.000 0.229 1044 R C 2.570 178.614 176.300 -0.427 0.000 1.120 1044 R CA 1.668 57.656 56.100 -0.188 0.000 0.967 1044 R CB -0.208 30.066 30.300 -0.043 0.000 0.862 1044 R HN 0.312 nan 8.270 nan 0.000 0.436 1045 S N 0.016 115.254 115.700 -0.770 0.000 2.383 1045 S HA -0.145 4.432 4.470 0.178 0.000 0.227 1045 S C 2.092 176.373 174.600 -0.531 0.000 1.026 1045 S CA 1.444 58.928 58.200 -1.193 0.000 0.981 1045 S CB -0.183 62.254 63.200 -1.272 0.000 0.818 1045 S HN 0.282 nan 8.310 nan 0.000 0.472 1046 S N 1.980 117.499 115.700 -0.303 0.000 2.402 1046 S HA 0.128 4.705 4.470 0.178 0.000 0.229 1046 S C 1.936 176.465 174.600 -0.118 0.000 1.021 1046 S CA 0.958 59.080 58.200 -0.131 0.000 0.974 1046 S CB -0.754 62.375 63.200 -0.117 0.000 0.800 1046 S HN 0.806 nan 8.310 nan 0.000 0.484 1047 A N 0.369 123.103 122.820 -0.143 0.000 2.169 1047 A HA 0.635 5.062 4.320 0.178 0.000 0.212 1047 A C 2.129 179.681 177.584 -0.054 0.000 1.153 1047 A CA 0.884 52.872 52.037 -0.082 0.000 0.756 1047 A CB -0.753 18.207 19.000 -0.067 0.000 0.813 1047 A HN 0.778 nan 8.150 nan 0.000 0.471 1048 A N -0.330 122.440 122.820 -0.082 0.000 2.235 1048 A HA 0.144 4.571 4.320 0.178 0.000 0.208 1048 A C 1.464 179.056 177.584 0.013 0.000 1.172 1048 A CA 0.189 52.228 52.037 0.003 0.000 0.786 1048 A CB -0.375 18.662 19.000 0.063 0.000 0.804 1048 A HN 0.549 nan 8.150 nan 0.000 0.479 1052 E N 1.105 121.285 120.200 -0.033 0.000 4.052 1052 E HA 0.351 4.808 4.350 0.178 0.000 0.219 1052 E C -0.666 175.905 176.600 -0.050 0.000 1.166 1052 E CA -0.072 56.303 56.400 -0.042 0.000 1.338 1052 E CB 0.988 30.666 29.700 -0.036 0.000 1.212 1052 E HN 0.351 nan 8.360 nan 0.000 0.432 1053 T N -3.380 111.142 114.554 -0.053 0.000 2.864 1053 T HA 0.706 5.162 4.350 0.178 0.000 0.289 1053 T C 0.719 175.380 174.700 -0.064 0.000 1.082 1053 T CA -0.842 61.224 62.100 -0.057 0.000 1.009 1053 T CB 1.725 70.570 68.868 -0.039 0.000 1.234 1053 T HN 0.093 nan 8.240 nan 0.000 0.526 1054 G N 0.510 109.270 108.800 -0.065 0.000 2.535 1054 G HA2 0.599 4.666 3.960 0.178 0.000 0.282 1054 G HA3 0.599 4.666 3.960 0.178 0.000 0.282 1054 G C -2.482 172.391 174.900 -0.046 0.000 1.350 1054 G CA -1.503 43.562 45.100 -0.059 0.000 1.039 1054 G HN 0.721 nan 8.290 nan 0.000 0.509 1055 P HA 0.118 nan 4.420 nan 0.000 0.268 1055 P C -0.230 177.075 177.300 0.008 0.000 1.208 1055 P CA -0.269 62.826 63.100 -0.009 0.000 0.777 1055 P CB 0.772 32.527 31.700 0.091 0.000 0.875 1056 V N 4.101 124.033 119.914 0.029 0.000 2.461 1056 V HA 0.050 4.277 4.120 0.178 0.000 0.275 1056 V C 0.588 176.763 176.094 0.135 0.000 1.047 1056 V CA -0.487 61.869 62.300 0.093 0.000 0.955 1056 V CB 0.891 32.809 31.823 0.159 0.000 0.988 1056 V HN 0.403 nan 8.190 nan 0.000 0.471 1057 L N 8.591 129.845 121.223 0.051 0.000 2.319 1057 L HA 0.513 4.960 4.340 0.178 0.000 0.280 1057 L C -0.338 176.544 176.870 0.019 0.000 1.099 1057 L CA 0.322 55.173 54.840 0.019 0.000 0.828 1057 L CB 1.057 43.078 42.059 -0.063 0.000 1.150 1057 L HN 0.393 nan 8.230 nan 0.000 0.442 1058 V N 6.018 125.939 119.914 0.012 0.000 2.540 1058 V HA 0.581 4.807 4.120 0.178 0.000 0.302 1058 V C -0.629 175.469 176.094 0.006 0.000 1.035 1058 V CA -0.595 61.655 62.300 -0.083 0.000 0.873 1058 V CB 1.537 33.258 31.823 -0.170 0.000 0.992 1058 V HN 1.038 nan 8.190 nan 0.000 0.428 1059 H N 2.198 121.218 119.070 -0.084 0.000 3.016 1059 H HA 0.848 5.504 4.556 0.167 0.000 0.362 1059 H C -0.258 175.030 175.328 -0.066 0.000 1.233 1059 H CA -0.164 55.845 56.048 -0.065 0.000 1.124 1059 H CB 1.544 31.271 29.762 -0.058 0.000 1.850 1059 H HN 0.828 nan 8.280 nan 0.000 0.549 1060 C N 0.262 119.633 119.300 0.118 0.000 4.331 1060 C HA 0.655 5.221 4.460 0.178 0.000 0.199 1060 C C 1.710 176.819 174.990 0.199 0.000 3.717 1060 C CA 0.394 59.442 59.018 0.050 0.000 1.767 1060 C CB 0.918 28.578 27.740 -0.133 0.000 4.439 1060 C HN 0.806 nan 8.230 nan 0.000 0.476 1061 S N 0.529 116.294 115.700 0.108 0.000 2.297 1061 S HA 0.255 4.832 4.470 0.178 0.000 0.200 1061 S C 1.994 176.731 174.600 0.229 0.000 1.011 1061 S CA 1.222 59.527 58.200 0.174 0.000 0.938 1061 S CB -0.926 62.387 63.200 0.188 0.000 0.924 1061 S HN 1.207 nan 8.310 nan 0.000 0.504 1062 A N -0.049 122.907 122.820 0.227 0.000 2.172 1062 A HA 0.344 4.771 4.320 0.178 0.000 0.216 1062 A C 1.678 179.322 177.584 0.100 0.000 1.154 1062 A CA 1.308 53.468 52.037 0.204 0.000 0.701 1062 A CB -1.312 17.673 19.000 -0.026 0.000 0.789 1062 A HN 1.464 nan 8.150 nan 0.000 0.465 1063 G N -1.636 107.203 108.800 0.065 0.000 2.168 1063 G HA2 -0.289 3.778 3.960 0.178 0.000 0.257 1063 G HA3 -0.289 3.778 3.960 0.178 0.000 0.257 1063 G C 1.013 175.922 174.900 0.015 0.000 0.997 1063 G CA 1.190 46.313 45.100 0.038 0.000 0.708 1063 G HN 1.652 nan 8.290 nan 0.000 0.520 1064 V N -3.447 116.477 119.914 0.015 0.000 2.996 1064 V HA 0.625 4.852 4.120 0.178 0.000 0.235 1064 V C 2.313 178.427 176.094 0.034 0.000 1.205 1064 V CA 1.583 63.907 62.300 0.041 0.000 1.225 1064 V CB -0.644 31.243 31.823 0.107 0.000 0.995 1064 V HN 0.781 nan 8.190 nan 0.000 0.484 1065 G N 1.136 109.931 108.800 -0.008 0.000 2.662 1065 G HA2 -0.102 3.965 3.960 0.178 0.000 0.215 1065 G HA3 -0.102 3.965 3.960 0.178 0.000 0.215 1065 G C 1.611 176.480 174.900 -0.051 0.000 1.310 1065 G CA 0.838 45.932 45.100 -0.010 0.000 0.849 1065 G HN 0.496 nan 8.290 nan 0.000 0.568 1066 R N -0.125 120.245 120.500 -0.217 0.000 2.148 1066 R HA 0.024 4.471 4.340 0.178 0.000 0.227 1066 R C 2.738 178.917 176.300 -0.202 0.000 1.103 1066 R CA 1.393 57.244 56.100 -0.415 0.000 0.983 1066 R CB -0.583 29.124 30.300 -0.988 0.000 0.874 1066 R HN 0.289 nan 8.270 nan 0.000 0.451 1067 T N 0.245 114.722 114.554 -0.128 0.000 2.674 1067 T HA -0.114 4.343 4.350 0.178 0.000 0.265 1067 T C 1.996 176.708 174.700 0.021 0.000 1.039 1067 T CA 1.641 63.707 62.100 -0.056 0.000 1.150 1067 T CB -0.556 68.284 68.868 -0.046 0.000 0.864 1067 T HN 0.546 nan 8.240 nan 0.000 0.427 1068 G N 0.900 109.723 108.800 0.038 0.000 2.440 1068 G HA2 -0.263 3.803 3.960 0.178 0.000 0.218 1068 G HA3 -0.263 3.803 3.960 0.178 0.000 0.218 1068 G C 1.809 176.786 174.900 0.129 0.000 1.154 1068 G CA 1.792 46.943 45.100 0.085 0.000 0.767 1068 G HN 0.591 nan 8.290 nan 0.000 0.552 1069 T N -1.633 113.003 114.554 0.136 0.000 2.788 1069 T HA -0.215 4.242 4.350 0.178 0.000 0.268 1069 T C 2.100 176.914 174.700 0.191 0.000 1.044 1069 T CA 1.552 63.771 62.100 0.198 0.000 1.139 1069 T CB -0.415 68.618 68.868 0.276 0.000 0.867 1069 T HN 0.361 nan 8.240 nan 0.000 0.454 1070 Y N 1.281 121.603 120.300 0.036 0.000 2.207 1070 Y HA 0.018 4.661 4.550 0.155 0.000 0.287 1070 Y C 2.048 177.898 175.900 -0.084 0.000 1.156 1070 Y CA 1.446 59.546 58.100 -0.001 0.000 1.182 1070 Y CB -0.279 38.151 38.460 -0.050 0.000 0.979 1070 Y HN 0.279 nan 8.280 nan 0.000 0.521 1071 I N -1.354 119.224 120.570 0.013 0.000 2.286 1071 I HA -0.246 4.030 4.170 0.178 0.000 0.245 1071 I C 2.108 178.242 176.117 0.029 0.000 1.104 1071 I CA 0.959 62.165 61.300 -0.156 0.000 1.397 1071 I CB -0.410 37.488 38.000 -0.170 0.000 1.072 1071 I HN 0.067 nan 8.210 nan 0.000 0.417 1072 V N 1.399 121.398 119.914 0.142 0.000 2.358 1072 V HA -0.252 3.975 4.120 0.178 0.000 0.246 1072 V C 2.382 178.438 176.094 -0.063 0.000 1.047 1072 V CA 1.520 63.924 62.300 0.173 0.000 1.035 1072 V CB -0.462 31.498 31.823 0.228 0.000 0.658 1072 V HN 0.299 nan 8.190 nan 0.000 0.452 1073 I N 0.745 121.252 120.570 -0.104 0.000 2.127 1073 I HA -0.249 4.028 4.170 0.178 0.000 0.241 1073 I C 2.460 178.427 176.117 -0.250 0.000 1.075 1073 I CA 2.450 63.646 61.300 -0.173 0.000 1.334 1073 I CB -0.833 37.085 38.000 -0.137 0.000 1.040 1073 I HN 0.424 nan 8.210 nan 0.000 0.405 1074 D N 1.083 121.279 120.400 -0.340 0.000 2.097 1074 D HA -0.098 4.649 4.640 0.178 0.000 0.197 1074 D C 1.316 177.502 176.300 -0.190 0.000 0.984 1074 D CA 0.815 54.623 54.000 -0.318 0.000 0.826 1074 D CB 0.075 40.593 40.800 -0.470 0.000 0.973 1074 D HN 0.176 nan 8.370 nan 0.000 0.460 1078 Q N 0.953 120.571 119.800 -0.303 0.000 2.020 1078 Q HA -0.203 4.244 4.340 0.178 0.000 0.202 1078 Q C 1.866 177.484 176.000 -0.636 0.000 0.982 1078 Q CA 2.282 57.891 55.803 -0.324 0.000 0.838 1078 Q CB -0.211 28.429 28.738 -0.163 0.000 0.899 1078 Q HN 0.373 nan 8.270 nan 0.000 0.423 1079 Q N -0.243 118.880 119.800 -1.128 0.000 2.197 1079 Q HA -0.224 4.223 4.340 0.178 0.000 0.211 1079 Q C 1.830 177.487 176.000 -0.572 0.000 0.993 1079 Q CA 1.627 56.668 55.803 -1.270 0.000 0.883 1079 Q CB -0.196 27.951 28.738 -0.985 0.000 0.916 1079 Q HN 0.447 nan 8.270 nan 0.000 0.418 1080 I N -0.167 120.150 120.570 -0.420 0.000 2.233 1080 I HA -0.238 4.039 4.170 0.178 0.000 0.243 1080 I C 2.467 178.462 176.117 -0.202 0.000 1.093 1080 I CA 1.027 62.163 61.300 -0.273 0.000 1.380 1080 I CB -0.207 37.652 38.000 -0.234 0.000 1.067 1080 I HN 0.142 nan 8.210 nan 0.000 0.413 1081 K N 0.630 120.912 120.400 -0.196 0.000 2.020 1081 K HA -0.283 4.144 4.320 0.178 0.000 0.212 1081 K C 1.991 178.523 176.600 -0.113 0.000 1.050 1081 K CA 2.110 58.319 56.287 -0.131 0.000 0.929 1081 K CB -0.124 32.307 32.500 -0.114 0.000 0.714 1081 K HN 0.210 nan 8.250 nan 0.000 0.443 1082 D N -0.371 119.945 120.400 -0.140 0.000 2.149 1082 D HA -0.087 4.660 4.640 0.178 0.000 0.201 1082 D C 1.439 177.706 176.300 -0.055 0.000 0.972 1082 D CA 1.077 55.037 54.000 -0.066 0.000 0.835 1082 D CB 0.419 41.223 40.800 0.006 0.000 0.966 1082 D HN 0.072 nan 8.370 nan 0.000 0.476 1083 K N -0.759 119.581 120.400 -0.100 0.000 2.474 1083 K HA 0.128 4.554 4.320 0.178 0.000 0.204 1083 K C 0.216 176.773 176.600 -0.070 0.000 1.220 1083 K CA 0.201 56.451 56.287 -0.061 0.000 0.966 1083 K CB 1.199 33.673 32.500 -0.043 0.000 1.049 1083 K HN -0.141 nan 8.250 nan 0.000 0.554 1084 S N 1.250 116.887 115.700 -0.104 0.000 3.748 1084 S HA -0.134 4.442 4.470 0.178 0.000 0.329 1084 S C 0.102 174.650 174.600 -0.087 0.000 1.104 1084 S CA 1.256 59.404 58.200 -0.087 0.000 0.954 1084 S CB -1.861 61.309 63.200 -0.050 0.000 0.910 1084 S HN 0.648 nan 8.310 nan 0.000 0.494 1085 T N -2.619 111.858 114.554 -0.128 0.000 2.865 1085 T HA 0.852 5.309 4.350 0.178 0.000 0.294 1085 T C -0.558 174.008 174.700 -0.223 0.000 1.119 1085 T CA -0.413 61.609 62.100 -0.129 0.000 1.007 1085 T CB 2.348 71.172 68.868 -0.073 0.000 1.225 1085 T HN 0.633 nan 8.240 nan 0.000 0.515 1086 V N 0.242 120.011 119.914 -0.241 0.000 3.087 1086 V HA 0.693 4.919 4.120 0.178 0.000 0.306 1086 V C -0.758 175.221 176.094 -0.192 0.000 1.187 1086 V CA -1.098 60.995 62.300 -0.344 0.000 0.999 1086 V CB 1.897 33.286 31.823 -0.724 0.000 1.049 1086 V HN 1.158 nan 8.190 nan 0.000 0.431 1087 N N 1.026 119.650 118.700 -0.127 0.000 2.722 1087 N HA 0.366 5.213 4.740 0.178 0.000 0.242 1087 N C 0.355 175.924 175.510 0.097 0.000 1.398 1087 N CA -0.194 52.867 53.050 0.018 0.000 0.755 1087 N CB 1.564 40.099 38.487 0.079 0.000 1.268 1087 N HN 0.453 nan 8.380 nan 0.000 0.522 1088 V N 1.597 121.554 119.914 0.072 0.000 2.295 1088 V HA -0.216 4.010 4.120 0.178 0.000 0.246 1088 V C 2.208 178.511 176.094 0.348 0.000 1.049 1088 V CA 1.295 63.684 62.300 0.150 0.000 1.024 1088 V CB -0.413 31.409 31.823 -0.003 0.000 0.648 1088 V HN 0.574 nan 8.190 nan 0.000 0.447 1089 L N 1.550 123.004 121.223 0.385 0.000 2.012 1089 L HA -0.061 4.386 4.340 0.178 0.000 0.210 1089 L C 2.243 179.280 176.870 0.277 0.000 1.073 1089 L CA 2.525 57.597 54.840 0.388 0.000 0.748 1089 L CB -1.349 40.910 42.059 0.334 0.000 0.891 1089 L HN 0.301 nan 8.230 nan 0.000 0.431 1090 G N -2.411 106.535 108.800 0.244 0.000 2.623 1090 G HA2 -0.226 3.841 3.960 0.178 0.000 0.214 1090 G HA3 -0.226 3.841 3.960 0.178 0.000 0.214 1090 G C 1.447 176.493 174.900 0.243 0.000 1.138 1090 G CA 0.487 45.705 45.100 0.197 0.000 0.794 1090 G HN 0.464 nan 8.290 nan 0.000 0.535 1091 F N 0.477 120.515 119.950 0.146 0.000 2.317 1091 F HA 0.323 4.952 4.527 0.171 0.000 0.293 1091 F C 2.187 178.108 175.800 0.203 0.000 1.085 1091 F CA 0.290 58.391 58.000 0.168 0.000 1.390 1091 F CB 0.022 39.102 39.000 0.134 0.000 1.077 1091 F HN -0.006 nan 8.300 nan 0.000 0.517 1092 L N 0.696 122.053 121.223 0.223 0.000 2.013 1092 L HA -0.300 4.147 4.340 0.178 0.000 0.212 1092 L C 2.176 179.063 176.870 0.028 0.000 1.073 1092 L CA 1.955 56.871 54.840 0.127 0.000 0.753 1092 L CB -0.468 41.775 42.059 0.307 0.000 0.890 1092 L HN 0.150 nan 8.230 nan 0.000 0.432 1093 K N -1.654 118.788 120.400 0.071 0.000 2.280 1093 K HA -0.236 4.191 4.320 0.178 0.000 0.202 1093 K C 1.875 178.487 176.600 0.020 0.000 1.047 1093 K CA 1.206 57.513 56.287 0.033 0.000 0.942 1093 K CB -0.167 32.364 32.500 0.052 0.000 0.739 1093 K HN 0.395 nan 8.250 nan 0.000 0.457 1094 H N 1.211 120.224 119.070 -0.095 0.000 2.317 1094 H HA 0.005 4.673 4.556 0.187 0.000 0.304 1094 H C 1.795 177.034 175.328 -0.147 0.000 1.067 1094 H CA 1.684 57.665 56.048 -0.111 0.000 1.352 1094 H CB -0.060 29.633 29.762 -0.114 0.000 1.398 1094 H HN 0.206 nan 8.280 nan 0.000 0.510 1095 I N -1.195 119.136 120.570 -0.397 0.000 2.454 1095 I HA -0.141 4.135 4.170 0.178 0.000 0.254 1095 I C 1.880 177.898 176.117 -0.164 0.000 1.156 1095 I CA 1.280 62.366 61.300 -0.357 0.000 1.433 1095 I CB -0.305 37.465 38.000 -0.382 0.000 1.082 1095 I HN 0.103 nan 8.210 nan 0.000 0.432 1096 R N 1.125 121.563 120.500 -0.104 0.000 2.328 1096 R HA -0.069 4.378 4.340 0.178 0.000 0.207 1096 R C 2.042 178.364 176.300 0.036 0.000 1.056 1096 R CA 1.598 57.681 56.100 -0.028 0.000 1.016 1096 R CB -0.376 29.905 30.300 -0.031 0.000 0.872 1096 R HN 0.691 nan 8.270 nan 0.000 0.471 1097 T N -3.484 111.059 114.554 -0.017 0.000 3.081 1097 T HA 0.055 4.512 4.350 0.178 0.000 0.250 1097 T C 1.484 176.311 174.700 0.211 0.000 1.100 1097 T CA 0.222 62.332 62.100 0.017 0.000 1.038 1097 T CB 0.371 69.188 68.868 -0.085 0.000 0.962 1097 T HN 0.193 nan 8.240 nan 0.000 0.516 1098 Q N 0.088 119.958 119.800 0.116 0.000 2.396 1098 Q HA 0.354 4.801 4.340 0.178 0.000 0.220 1098 Q C 0.814 176.860 176.000 0.077 0.000 0.900 1098 Q CA 0.092 55.936 55.803 0.069 0.000 0.925 1098 Q CB 0.771 29.475 28.738 -0.056 0.000 1.065 1098 Q HN 0.382 nan 8.270 nan 0.000 0.535 1099 R N 1.495 122.025 120.500 0.051 0.000 2.535 1099 R HA 0.155 4.602 4.340 0.178 0.000 0.274 1099 R C -1.356 174.841 176.300 -0.172 0.000 1.090 1099 R CA -0.433 55.584 56.100 -0.138 0.000 0.930 1099 R CB 1.005 31.234 30.300 -0.118 0.000 1.223 1099 R HN 0.228 nan 8.270 nan 0.000 0.441 1100 N N 3.346 121.740 118.700 -0.511 0.000 2.292 1100 N HA -0.162 4.684 4.740 0.178 0.000 0.242 1100 N C -0.563 174.793 175.510 -0.255 0.000 1.243 1100 N CA 0.314 53.071 53.050 -0.487 0.000 0.851 1100 N CB 0.172 38.213 38.487 -0.744 0.000 1.093 1100 N HN 0.749 nan 8.380 nan 0.000 0.450 1101 Y N -2.411 117.886 120.300 -0.004 0.000 4.656 1101 Y HA -0.256 4.399 4.550 0.175 0.000 0.221 1101 Y C 0.293 176.216 175.900 0.038 0.000 1.045 1101 Y CA 0.083 58.190 58.100 0.012 0.000 1.926 1101 Y CB -2.245 36.214 38.460 -0.001 0.000 1.618 1101 Y HN 0.491 nan 8.280 nan 0.000 0.615 1102 L N 0.778 122.069 121.223 0.114 0.000 2.640 1102 L HA 0.082 4.529 4.340 0.178 0.000 0.280 1102 L C 0.908 177.891 176.870 0.189 0.000 1.229 1102 L CA 0.507 55.416 54.840 0.115 0.000 0.919 1102 L CB 0.057 42.154 42.059 0.064 0.000 1.168 1102 L HN 0.122 nan 8.230 nan 0.000 0.496 1103 V N 2.895 122.931 119.914 0.203 0.000 3.964 1103 V HA -0.249 3.977 4.120 0.178 0.000 0.444 1103 V C 0.991 177.297 176.094 0.353 0.000 0.680 1103 V CA 0.896 63.362 62.300 0.277 0.000 1.854 1103 V CB -1.123 30.929 31.823 0.382 0.000 2.264 1103 V HN 1.030 nan 8.190 nan 0.000 0.491 1104 Q N 1.419 121.369 119.800 0.250 0.000 2.378 1104 Q HA 0.030 4.477 4.340 0.178 0.000 0.205 1104 Q C 1.050 177.255 176.000 0.342 0.000 0.954 1104 Q CA 1.432 57.391 55.803 0.261 0.000 0.901 1104 Q CB 0.461 29.256 28.738 0.095 0.000 0.981 1104 Q HN 1.089 nan 8.270 nan 0.000 0.483 1105 T N -4.188 110.464 114.554 0.163 0.000 2.865 1105 T HA 0.198 4.655 4.350 0.178 0.000 0.294 1105 T C 0.503 174.718 174.700 -0.809 0.000 1.119 1105 T CA -0.488 61.543 62.100 -0.116 0.000 1.007 1105 T CB 1.419 70.254 68.868 -0.055 0.000 1.225 1105 T HN 0.267 nan 8.240 nan 0.000 0.515 1106 E N 0.362 120.076 120.200 -0.811 0.000 2.230 1106 E HA -0.100 4.357 4.350 0.178 0.000 0.192 1106 E C 1.303 177.692 176.600 -0.352 0.000 0.987 1106 E CA 0.529 56.414 56.400 -0.860 0.000 0.841 1106 E CB -0.085 29.345 29.700 -0.451 0.000 0.783 1106 E HN 0.737 nan 8.360 nan 0.000 0.481 1107 E N 1.433 121.506 120.200 -0.210 0.000 2.268 1107 E HA -0.198 4.258 4.350 0.178 0.000 0.195 1107 E C 1.847 178.415 176.600 -0.053 0.000 0.995 1107 E CA 0.850 57.181 56.400 -0.114 0.000 0.836 1107 E CB -0.249 29.408 29.700 -0.071 0.000 0.763 1107 E HN 0.479 nan 8.360 nan 0.000 0.491 1108 Q N -0.394 119.378 119.800 -0.046 0.000 2.123 1108 Q HA -0.076 4.371 4.340 0.178 0.000 0.196 1108 Q C 1.882 177.956 176.000 0.123 0.000 0.958 1108 Q CA 0.844 56.698 55.803 0.085 0.000 0.841 1108 Q CB -0.197 28.606 28.738 0.109 0.000 0.915 1108 Q HN 0.250 nan 8.270 nan 0.000 0.455 1109 Y N 1.356 121.570 120.300 -0.144 0.000 2.097 1109 Y HA -0.266 4.387 4.550 0.172 0.000 0.282 1109 Y C 1.844 177.684 175.900 -0.100 0.000 1.152 1109 Y CA 1.526 59.585 58.100 -0.068 0.000 1.136 1109 Y CB -0.236 38.077 38.460 -0.244 0.000 0.975 1109 Y HN 0.041 nan 8.280 nan 0.000 0.498 1110 I N -1.040 119.325 120.570 -0.340 0.000 2.151 1110 I HA -0.373 3.904 4.170 0.178 0.000 0.243 1110 I C 2.297 178.212 176.117 -0.338 0.000 1.080 1110 I CA 1.889 62.742 61.300 -0.746 0.000 1.339 1110 I CB -0.608 37.022 38.000 -0.617 0.000 1.039 1110 I HN 0.243 nan 8.210 nan 0.000 0.409 1111 F N 1.633 121.453 119.950 -0.217 0.000 2.171 1111 F HA -0.213 4.418 4.527 0.173 0.000 0.300 1111 F C 2.250 178.011 175.800 -0.065 0.000 1.090 1111 F CA 1.512 59.445 58.000 -0.111 0.000 1.293 1111 F CB -0.214 38.735 39.000 -0.086 0.000 1.013 1111 F HN -0.084 nan 8.300 nan 0.000 0.486 1112 I N -0.232 120.363 120.570 0.041 0.000 2.300 1112 I HA -0.385 3.891 4.170 0.178 0.000 0.252 1112 I C 1.972 177.942 176.117 -0.245 0.000 1.119 1112 I CA 1.769 62.998 61.300 -0.120 0.000 1.384 1112 I CB -0.616 37.273 38.000 -0.185 0.000 1.062 1112 I HN 0.205 nan 8.210 nan 0.000 0.426 1113 H N -0.229 118.699 119.070 -0.237 0.000 2.399 1113 H HA -0.056 4.608 4.556 0.180 0.000 0.300 1113 H C 1.884 177.181 175.328 -0.052 0.000 1.048 1113 H CA 1.087 57.091 56.048 -0.074 0.000 1.370 1113 H CB -0.156 29.529 29.762 -0.127 0.000 1.428 1113 H HN 0.200 nan 8.280 nan 0.000 0.534 1114 D N 0.914 121.293 120.400 -0.034 0.000 2.126 1114 D HA -0.221 4.526 4.640 0.178 0.000 0.190 1114 D C 2.296 178.455 176.300 -0.235 0.000 1.001 1114 D CA 1.538 55.460 54.000 -0.129 0.000 0.841 1114 D CB -0.684 39.947 40.800 -0.282 0.000 0.949 1114 D HN 0.408 nan 8.370 nan 0.000 0.446 1115 A N 0.597 123.144 122.820 -0.455 0.000 1.927 1115 A HA -0.186 4.240 4.320 0.178 0.000 0.220 1115 A C 2.448 179.936 177.584 -0.161 0.000 1.185 1115 A CA 1.355 53.184 52.037 -0.346 0.000 0.639 1115 A CB -0.858 17.909 19.000 -0.388 0.000 0.820 1115 A HN 0.255 nan 8.150 nan 0.000 0.451 1116 L N -1.687 119.472 121.223 -0.107 0.000 2.179 1116 L HA -0.032 4.414 4.340 0.178 0.000 0.208 1116 L C 2.472 179.373 176.870 0.051 0.000 1.096 1116 L CA 0.667 55.485 54.840 -0.037 0.000 0.779 1116 L CB -0.251 41.798 42.059 -0.017 0.000 0.922 1116 L HN 0.458 nan 8.230 nan 0.000 0.443 1117 L N 0.102 121.370 121.223 0.075 0.000 2.049 1117 L HA -0.130 4.317 4.340 0.178 0.000 0.203 1117 L C 2.431 179.308 176.870 0.012 0.000 1.074 1117 L CA 1.565 56.454 54.840 0.083 0.000 0.749 1117 L CB -0.317 41.774 42.059 0.053 0.000 0.907 1117 L HN 0.141 nan 8.230 nan 0.000 0.439 1118 E N -0.027 120.157 120.200 -0.026 0.000 2.147 1118 E HA -0.289 4.168 4.350 0.178 0.000 0.199 1118 E C 1.975 178.557 176.600 -0.030 0.000 1.005 1118 E CA 1.835 58.212 56.400 -0.037 0.000 0.810 1118 E CB -0.272 29.393 29.700 -0.058 0.000 0.736 1118 E HN 0.591 nan 8.360 nan 0.000 0.460 1119 A N -0.136 122.662 122.820 -0.035 0.000 1.929 1119 A HA -0.040 4.387 4.320 0.178 0.000 0.216 1119 A C 2.237 179.804 177.584 -0.027 0.000 1.176 1119 A CA 1.184 53.197 52.037 -0.040 0.000 0.628 1119 A CB -0.413 18.550 19.000 -0.062 0.000 0.816 1119 A HN 0.343 nan 8.150 nan 0.000 0.444 1120 I N -0.539 120.027 120.570 -0.006 0.000 2.546 1120 I HA -0.146 4.130 4.170 0.178 0.000 0.255 1120 I C 1.720 177.835 176.117 -0.003 0.000 1.163 1120 I CA 0.897 62.199 61.300 0.004 0.000 1.457 1120 I CB 0.056 38.089 38.000 0.054 0.000 1.092 1120 I HN 0.245 nan 8.210 nan 0.000 0.434 1121 L N -0.501 120.718 121.223 -0.007 0.000 2.590 1121 L HA 0.273 4.720 4.340 0.178 0.000 0.227 1121 L C 1.552 178.412 176.870 -0.016 0.000 1.099 1121 L CA -0.333 54.499 54.840 -0.013 0.000 0.872 1121 L CB -0.541 41.507 42.059 -0.018 0.000 1.088 1121 L HN 0.145 nan 8.230 nan 0.000 0.479 1122 G N 0.000 108.789 108.800 -0.018 0.000 5.446 1122 G HA2 0.000 4.067 3.960 0.178 0.000 0.244 1122 G HA3 0.000 4.067 3.960 0.178 0.000 0.244 1122 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 1122 G HN 0.000 nan 8.290 nan 0.000 0.925