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_B 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 0.000 176.610 176.600 0.016 0.000 1.382 826 E CA 0.000 56.413 56.400 0.021 0.000 0.976 826 E CB 0.000 29.713 29.700 0.021 0.000 0.812 827 A N 3.435 126.259 122.820 0.008 0.000 2.302 827 A HA 0.550 4.870 4.320 0.001 0.000 0.295 827 A C 0.455 178.030 177.584 -0.015 0.000 1.235 827 A CA -0.469 51.563 52.037 -0.010 0.000 0.876 827 A CB -0.248 18.744 19.000 -0.013 0.000 1.133 827 A HN 0.550 nan 8.150 nan 0.000 0.533 828 I N 0.723 121.282 120.570 -0.018 0.000 2.499 828 I HA 0.569 4.739 4.170 0.001 0.000 0.296 828 I C -2.581 173.535 176.117 -0.001 0.000 0.992 828 I CA -2.650 58.647 61.300 -0.005 0.000 1.297 828 I CB 1.192 39.191 38.000 -0.001 0.000 1.410 828 I HN 0.253 nan 8.210 nan 0.000 0.507 829 P HA 0.045 nan 4.420 nan 0.000 0.269 829 P C 1.004 178.341 177.300 0.061 0.000 1.215 829 P CA -0.366 62.744 63.100 0.016 0.000 0.780 829 P CB 0.803 32.514 31.700 0.019 0.000 0.898 830 V N 2.281 122.221 119.914 0.044 0.000 2.380 830 V HA -0.289 3.831 4.120 0.001 0.000 0.251 830 V C 2.370 178.557 176.094 0.154 0.000 1.063 830 V CA 2.218 64.582 62.300 0.106 0.000 1.055 830 V CB -1.052 30.797 31.823 0.044 0.000 0.657 830 V HN 0.732 nan 8.190 nan 0.000 0.455 831 K N -0.268 120.186 120.400 0.089 0.000 2.026 831 K HA -0.267 4.053 4.320 0.001 0.000 0.208 831 K C 2.211 178.860 176.600 0.082 0.000 1.048 831 K CA 1.828 58.157 56.287 0.071 0.000 0.929 831 K CB -0.143 32.381 32.500 0.041 0.000 0.713 831 K HN 0.357 nan 8.250 nan 0.000 0.439 832 Q N 0.223 120.075 119.800 0.088 0.000 2.061 832 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 832 Q C 1.817 177.900 176.000 0.138 0.000 0.984 832 Q CA 1.955 57.809 55.803 0.085 0.000 0.846 832 Q CB -0.517 28.256 28.738 0.060 0.000 0.902 832 Q HN 0.432 nan 8.270 nan 0.000 0.421 833 F N -0.113 119.856 119.950 0.031 0.000 2.126 833 F HA -0.200 4.327 4.527 0.001 0.000 0.299 833 F C 1.802 177.671 175.800 0.115 0.000 1.096 833 F CA 1.050 59.096 58.000 0.077 0.000 1.255 833 F CB -0.290 38.739 39.000 0.048 0.000 0.997 833 F HN -0.109 nan 8.300 nan 0.000 0.479 834 V N 0.786 120.712 119.914 0.020 0.000 2.427 834 V HA -0.284 3.836 4.120 0.001 0.000 0.248 834 V C 2.350 178.386 176.094 -0.097 0.000 1.051 834 V CA 2.208 64.450 62.300 -0.097 0.000 1.048 834 V CB -0.656 31.175 31.823 0.014 0.000 0.666 834 V HN 0.302 nan 8.190 nan 0.000 0.456 835 K N -1.027 119.358 120.400 -0.025 0.000 2.025 835 K HA -0.166 4.154 4.320 0.001 0.000 0.207 835 K C 2.229 178.820 176.600 -0.016 0.000 1.049 835 K CA 1.375 57.652 56.287 -0.017 0.000 0.933 835 K CB -0.448 32.061 32.500 0.015 0.000 0.714 835 K HN 0.533 nan 8.250 nan 0.000 0.438 836 H N 1.273 120.280 119.070 -0.104 0.000 2.368 836 H HA -0.203 4.353 4.556 0.001 0.000 0.292 836 H C 2.057 177.253 175.328 -0.220 0.000 1.117 836 H CA 2.191 58.159 56.048 -0.133 0.000 1.231 836 H CB -0.004 29.710 29.762 -0.080 0.000 1.359 836 H HN 0.188 nan 8.280 nan 0.000 0.490 837 I N -0.710 119.697 120.570 -0.271 0.000 2.394 837 I HA -0.023 4.148 4.170 0.001 0.000 0.251 837 I C 2.761 178.771 176.117 -0.178 0.000 1.136 837 I CA 1.313 62.428 61.300 -0.308 0.000 1.425 837 I CB -1.275 36.586 38.000 -0.232 0.000 1.079 837 I HN 0.123 nan 8.210 nan 0.000 0.425 838 G N 1.796 110.522 108.800 -0.122 0.000 2.476 838 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 838 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 838 G C 1.517 176.360 174.900 -0.096 0.000 1.164 838 G CA 1.296 46.356 45.100 -0.068 0.000 0.768 838 G HN 0.727 nan 8.290 nan 0.000 0.560 839 E N 0.347 120.436 120.200 -0.185 0.000 2.112 839 E HA 0.060 4.411 4.350 0.001 0.000 0.190 839 E C 2.483 178.884 176.600 -0.333 0.000 0.979 839 E CA 0.268 56.547 56.400 -0.201 0.000 0.814 839 E CB -0.415 29.176 29.700 -0.181 0.000 0.762 839 E HN 0.389 nan 8.360 nan 0.000 0.460 840 L N 0.145 121.003 121.223 -0.607 0.000 2.043 840 L HA -0.212 4.128 4.340 0.001 0.000 0.212 840 L C 2.422 178.790 176.870 -0.837 0.000 1.075 840 L CA 1.707 55.911 54.840 -1.060 0.000 0.752 840 L CB -0.694 40.233 42.059 -1.887 0.000 0.891 840 L HN 0.173 nan 8.230 nan 0.000 0.432 841 Y N 0.339 120.393 120.300 -0.410 0.000 2.439 841 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 841 Y C 2.127 178.031 175.900 0.007 0.000 1.130 841 Y CA 0.569 58.684 58.100 0.026 0.000 1.254 841 Y CB 0.119 38.633 38.460 0.091 0.000 1.000 841 Y HN 0.146 nan 8.280 nan 0.000 0.554 842 S N 0.680 116.426 115.700 0.076 0.000 2.576 842 S HA -0.048 4.423 4.470 0.001 0.000 0.272 842 S C 0.677 175.325 174.600 0.080 0.000 1.352 842 S CA -0.148 58.091 58.200 0.065 0.000 1.021 842 S CB 0.150 63.357 63.200 0.013 0.000 0.887 842 S HN 0.587 nan 8.310 nan 0.000 0.542 843 N N 1.753 120.496 118.700 0.071 0.000 2.776 843 N HA -0.211 4.529 4.740 0.001 0.000 0.249 843 N C -0.250 175.313 175.510 0.088 0.000 1.111 843 N CA 1.112 54.197 53.050 0.060 0.000 0.711 843 N CB -2.027 36.484 38.487 0.040 0.000 1.065 843 N HN 0.919 nan 8.380 nan 0.000 0.556 844 N N -0.806 117.957 118.700 0.104 0.000 2.869 844 N HA -0.232 4.509 4.740 0.001 0.000 0.249 844 N C -0.501 175.101 175.510 0.153 0.000 1.104 844 N CA 0.863 53.983 53.050 0.117 0.000 0.760 844 N CB -0.709 37.831 38.487 0.088 0.000 1.108 844 N HN 0.574 nan 8.380 nan 0.000 0.555 845 Q N -3.320 116.582 119.800 0.171 0.000 2.493 845 Q HA -0.302 4.038 4.340 0.001 0.000 0.260 845 Q C 0.904 176.998 176.000 0.156 0.000 0.905 845 Q CA 1.253 57.174 55.803 0.197 0.000 1.140 845 Q CB -1.671 27.197 28.738 0.217 0.000 1.435 845 Q HN 0.784 nan 8.270 nan 0.000 0.581 846 H N -0.666 118.428 119.070 0.041 0.000 2.390 846 H HA -0.085 4.471 4.556 0.000 0.000 0.298 846 H C 1.960 177.284 175.328 -0.007 0.000 1.106 846 H CA 2.484 58.548 56.048 0.026 0.000 1.297 846 H CB -0.333 29.435 29.762 0.011 0.000 1.375 846 H HN 0.365 nan 8.280 nan 0.000 0.509 847 G N -0.988 107.626 108.800 -0.309 0.000 2.450 847 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 847 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 847 G C 1.412 176.126 174.900 -0.309 0.000 1.130 847 G CA 0.839 45.702 45.100 -0.395 0.000 0.760 847 G HN 0.484 nan 8.290 nan 0.000 0.557 848 F N 1.590 121.451 119.950 -0.148 0.000 2.187 848 F HA -0.041 4.486 4.527 0.000 0.000 0.295 848 F C 3.170 178.976 175.800 0.010 0.000 1.091 848 F CA 1.122 59.101 58.000 -0.036 0.000 1.308 848 F CB -0.092 38.849 39.000 -0.099 0.000 1.030 848 F HN 0.246 nan 8.300 nan 0.000 0.487 849 S N 0.001 115.789 115.700 0.147 0.000 2.370 849 S HA -0.199 4.272 4.470 0.001 0.000 0.226 849 S C 1.853 176.493 174.600 0.066 0.000 1.033 849 S CA 1.394 59.670 58.200 0.126 0.000 1.011 849 S CB -0.409 62.859 63.200 0.114 0.000 0.852 849 S HN 0.281 nan 8.310 nan 0.000 0.457 850 E N 1.542 121.694 120.200 -0.079 0.000 2.106 850 E HA -0.062 4.288 4.350 0.001 0.000 0.192 850 E C 1.767 178.359 176.600 -0.014 0.000 0.984 850 E CA 1.119 57.468 56.400 -0.084 0.000 0.806 850 E CB -0.697 28.884 29.700 -0.200 0.000 0.750 850 E HN 0.573 nan 8.360 nan 0.000 0.458 851 D N -0.012 120.406 120.400 0.030 0.000 2.144 851 D HA -0.100 4.541 4.640 0.001 0.000 0.199 851 D C 1.699 177.994 176.300 -0.008 0.000 0.984 851 D CA 0.536 54.584 54.000 0.081 0.000 0.834 851 D CB -0.358 40.601 40.800 0.265 0.000 0.955 851 D HN 0.139 nan 8.370 nan 0.000 0.465 852 F N 0.814 120.621 119.950 -0.238 0.000 2.186 852 F HA -0.154 4.374 4.527 0.001 0.000 0.299 852 F C 2.342 178.051 175.800 -0.151 0.000 1.090 852 F CA 0.610 58.416 58.000 -0.324 0.000 1.307 852 F CB 0.407 39.277 39.000 -0.217 0.000 1.019 852 F HN -0.178 nan 8.300 nan 0.000 0.489 853 E N 0.932 121.098 120.200 -0.056 0.000 2.038 853 E HA -0.259 4.091 4.350 0.001 0.000 0.195 853 E C 1.952 178.468 176.600 -0.140 0.000 1.000 853 E CA 1.391 57.725 56.400 -0.111 0.000 0.803 853 E CB -0.434 29.243 29.700 -0.037 0.000 0.750 853 E HN 0.328 nan 8.360 nan 0.000 0.448 854 E N 0.250 120.399 120.200 -0.084 0.000 2.095 854 E HA -0.206 4.144 4.350 0.001 0.000 0.212 854 E C 2.192 178.734 176.600 -0.098 0.000 1.044 854 E CA 1.950 58.313 56.400 -0.061 0.000 0.857 854 E CB -0.825 28.867 29.700 -0.013 0.000 0.764 854 E HN 0.224 nan 8.360 nan 0.000 0.462 855 V N 0.232 120.057 119.914 -0.148 0.000 2.282 855 V HA -0.326 3.795 4.120 0.001 0.000 0.249 855 V C 1.988 177.958 176.094 -0.206 0.000 1.057 855 V CA 2.380 64.582 62.300 -0.164 0.000 1.032 855 V CB -0.642 31.062 31.823 -0.197 0.000 0.645 855 V HN 0.315 nan 8.190 nan 0.000 0.447 856 Q N 0.406 120.021 119.800 -0.309 0.000 2.112 856 Q HA -0.195 4.145 4.340 0.001 0.000 0.206 856 Q C 2.369 178.290 176.000 -0.131 0.000 0.987 856 Q CA 2.047 57.709 55.803 -0.235 0.000 0.858 856 Q CB -0.574 28.007 28.738 -0.261 0.000 0.905 856 Q HN 0.696 nan 8.270 nan 0.000 0.420 857 R N 0.633 121.068 120.500 -0.108 0.000 2.237 857 R HA -0.059 4.282 4.340 0.001 0.000 0.219 857 R C 2.508 178.767 176.300 -0.068 0.000 1.080 857 R CA 1.150 57.207 56.100 -0.073 0.000 0.995 857 R CB -1.048 29.219 30.300 -0.055 0.000 0.875 857 R HN 0.498 nan 8.270 nan 0.000 0.462 858 C N -0.233 119.023 119.300 -0.074 0.000 2.467 858 C HA 0.061 4.521 4.460 0.001 0.000 0.279 858 C C 2.561 177.509 174.990 -0.069 0.000 1.347 858 C CA 0.888 59.872 59.018 -0.058 0.000 1.748 858 C CB -0.873 26.841 27.740 -0.042 0.000 1.977 858 C HN 0.514 nan 8.230 nan 0.000 0.501 859 T N -1.684 112.818 114.554 -0.087 0.000 3.040 859 T HA 0.438 4.789 4.350 0.001 0.000 0.250 859 T C 1.786 176.413 174.700 -0.122 0.000 1.058 859 T CA 0.965 62.996 62.100 -0.116 0.000 0.988 859 T CB -0.212 68.584 68.868 -0.121 0.000 0.993 859 T HN 0.631 nan 8.240 nan 0.000 0.519 860 A N 1.840 124.604 122.820 -0.094 0.000 1.902 860 A HA 0.054 4.374 4.320 0.001 0.000 0.217 860 A C 1.179 178.716 177.584 -0.078 0.000 1.181 860 A CA 1.069 53.059 52.037 -0.079 0.000 0.623 860 A CB -0.487 18.477 19.000 -0.059 0.000 0.818 860 A HN 0.572 nan 8.150 nan 0.000 0.443 864 I N 1.322 121.713 120.570 -0.298 0.000 2.648 864 I HA 0.108 4.278 4.170 0.001 0.000 0.284 864 I C 1.226 177.192 176.117 -0.252 0.000 1.153 864 I CA 0.131 61.175 61.300 -0.427 0.000 1.426 864 I CB 0.923 38.366 38.000 -0.928 0.000 1.381 864 I HN 0.328 nan 8.210 nan 0.000 0.571 865 T N 2.972 117.450 114.554 -0.127 0.000 2.875 865 T HA 0.696 5.046 4.350 0.001 0.000 0.284 865 T C -0.135 174.660 174.700 0.159 0.000 0.995 865 T CA -0.741 61.367 62.100 0.014 0.000 1.060 865 T CB 1.623 70.500 68.868 0.015 0.000 0.967 865 T HN 0.709 nan 8.240 nan 0.000 0.476 866 A N 2.733 125.665 122.820 0.186 0.000 3.355 866 A HA 0.395 4.715 4.320 0.001 0.000 0.290 866 A C 1.085 178.752 177.584 0.138 0.000 0.973 866 A CA -0.655 51.525 52.037 0.238 0.000 0.933 866 A CB -0.064 19.100 19.000 0.273 0.000 1.138 866 A HN 0.934 nan 8.150 nan 0.000 0.490 867 E N 0.071 120.323 120.200 0.087 0.000 2.031 867 E HA -0.182 4.168 4.350 0.001 0.000 0.193 867 E C 0.956 177.493 176.600 -0.104 0.000 0.994 867 E CA 1.387 57.755 56.400 -0.053 0.000 0.800 867 E CB -0.223 29.368 29.700 -0.181 0.000 0.752 867 E HN 0.841 nan 8.360 nan 0.000 0.447 868 H N 0.379 119.440 119.070 -0.015 0.000 2.422 868 H HA -0.030 4.527 4.556 0.001 0.000 0.298 868 H C 2.338 177.469 175.328 -0.328 0.000 1.098 868 H CA 1.103 57.093 56.048 -0.096 0.000 1.315 868 H CB 0.007 29.798 29.762 0.048 0.000 1.382 868 H HN 0.053 nan 8.280 nan 0.000 0.523 869 S N 0.767 116.413 115.700 -0.091 0.000 2.399 869 S HA -0.088 4.382 4.470 0.001 0.000 0.231 869 S C 1.572 176.053 174.600 -0.198 0.000 1.022 869 S CA 0.831 58.891 58.200 -0.235 0.000 0.983 869 S CB 0.002 63.290 63.200 0.147 0.000 0.803 869 S HN 0.488 nan 8.310 nan 0.000 0.480 870 N N 0.614 119.262 118.700 -0.088 0.000 2.235 870 N HA 0.069 4.809 4.740 0.001 0.000 0.209 870 N C -0.254 175.234 175.510 -0.037 0.000 1.122 870 N CA 0.051 53.070 53.050 -0.052 0.000 0.845 870 N CB 0.067 38.548 38.487 -0.011 0.000 1.004 870 N HN 0.373 nan 8.380 nan 0.000 0.499 871 H N 2.802 121.760 119.070 -0.187 0.000 2.886 871 H HA 0.089 4.646 4.556 0.001 0.000 0.329 871 H C -1.167 174.066 175.328 -0.159 0.000 1.044 871 H CA -1.229 54.724 56.048 -0.159 0.000 1.456 871 H CB 1.109 30.778 29.762 -0.154 0.000 1.464 871 H HN 0.008 nan 8.280 nan 0.000 0.573 872 P HA -0.193 nan 4.420 nan 0.000 0.216 872 P C 0.489 177.562 177.300 -0.378 0.000 1.153 872 P CA 1.350 64.252 63.100 -0.330 0.000 0.858 872 P CB 0.359 31.874 31.700 -0.308 0.000 0.789 873 E N -0.698 119.209 120.200 -0.487 0.000 2.515 873 E HA -0.083 4.268 4.350 0.001 0.000 0.201 873 E C 0.686 177.098 176.600 -0.314 0.000 1.071 873 E CA 0.537 56.739 56.400 -0.330 0.000 0.880 873 E CB -0.673 28.914 29.700 -0.187 0.000 0.828 873 E HN 0.372 nan 8.360 nan 0.000 0.540 874 N N 0.278 118.791 118.700 -0.311 0.000 2.159 874 N HA 0.026 4.767 4.740 0.001 0.000 0.217 874 N C 1.219 176.606 175.510 -0.205 0.000 1.223 874 N CA -0.020 52.898 53.050 -0.220 0.000 0.896 874 N CB 0.469 38.780 38.487 -0.293 0.000 1.064 874 N HN 0.104 nan 8.380 nan 0.000 0.518 875 K N 0.872 121.103 120.400 -0.283 0.000 2.209 875 K HA -0.145 4.175 4.320 0.001 0.000 0.204 875 K C 1.384 177.958 176.600 -0.044 0.000 1.048 875 K CA 1.308 57.510 56.287 -0.142 0.000 0.940 875 K CB 0.092 32.512 32.500 -0.134 0.000 0.729 875 K HN 0.310 nan 8.250 nan 0.000 0.451 876 H N -0.948 118.113 119.070 -0.015 0.000 2.535 876 H HA 0.102 4.659 4.556 0.001 0.000 0.273 876 H C 0.893 176.221 175.328 -0.001 0.000 0.983 876 H CA 0.563 56.600 56.048 -0.017 0.000 1.238 876 H CB -0.140 29.607 29.762 -0.026 0.000 1.412 876 H HN 0.088 nan 8.280 nan 0.000 0.562 877 K N 0.403 121.085 120.400 0.470 0.000 2.486 877 K HA 0.026 4.347 4.320 0.001 0.000 0.194 877 K C -0.266 176.458 176.600 0.207 0.000 1.033 877 K CA 0.307 56.776 56.287 0.303 0.000 1.004 877 K CB 0.166 32.920 32.500 0.424 0.000 0.798 877 K HN 0.243 nan 8.250 nan 0.000 0.495 878 N N 1.200 119.992 118.700 0.154 0.000 2.476 878 N HA 0.094 4.834 4.740 0.001 0.000 0.257 878 N C 0.213 175.721 175.510 -0.003 0.000 0.970 878 N CA -0.141 52.975 53.050 0.109 0.000 0.938 878 N CB 1.656 40.222 38.487 0.133 0.000 1.144 878 N HN 0.007 nan 8.380 nan 0.000 0.500 879 R N 2.016 122.453 120.500 -0.105 0.000 2.103 879 R HA -0.111 4.230 4.340 0.001 0.000 0.242 879 R C -0.355 175.647 176.300 -0.497 0.000 1.142 879 R CA 1.670 57.557 56.100 -0.355 0.000 0.960 879 R CB 0.118 30.135 30.300 -0.471 0.000 0.858 879 R HN 0.497 nan 8.270 nan 0.000 0.439 880 Y N -0.939 119.382 120.300 0.034 0.000 2.446 880 Y HA 0.247 4.798 4.550 0.000 0.000 0.345 880 Y C 1.021 176.943 175.900 0.037 0.000 0.984 880 Y CA -1.022 57.094 58.100 0.027 0.000 1.058 880 Y CB 1.259 39.728 38.460 0.014 0.000 1.220 880 Y HN -0.166 nan 8.280 nan 0.000 0.455 881 I N 0.575 121.254 120.570 0.180 0.000 2.335 881 I HA -0.312 3.858 4.170 0.001 0.000 0.251 881 I C 1.766 177.954 176.117 0.118 0.000 1.129 881 I CA 1.804 63.170 61.300 0.110 0.000 1.402 881 I CB -0.226 37.821 38.000 0.078 0.000 1.069 881 I HN 0.704 nan 8.210 nan 0.000 0.424 882 N N 2.251 121.035 118.700 0.140 0.000 2.325 882 N HA 0.046 4.786 4.740 0.001 0.000 0.182 882 N C 0.655 176.274 175.510 0.182 0.000 1.088 882 N CA -0.090 53.037 53.050 0.130 0.000 0.879 882 N CB 0.281 38.816 38.487 0.080 0.000 0.983 882 N HN 0.480 nan 8.380 nan 0.000 0.471 883 I N -0.373 120.312 120.570 0.191 0.000 2.339 883 I HA 0.483 4.653 4.170 0.001 0.000 0.290 883 I C -0.815 175.402 176.117 0.166 0.000 0.994 883 I CA -0.789 60.637 61.300 0.210 0.000 1.191 883 I CB 0.984 39.098 38.000 0.189 0.000 1.343 883 I HN -0.154 nan 8.210 nan 0.000 0.458 884 L N 5.901 127.190 121.223 0.109 0.000 2.293 884 L HA 0.992 5.333 4.340 0.001 0.000 0.264 884 L C 0.005 176.870 176.870 -0.008 0.000 1.029 884 L CA -1.269 53.626 54.840 0.093 0.000 0.897 884 L CB 1.263 43.383 42.059 0.102 0.000 1.497 884 L HN 0.729 nan 8.230 nan 0.000 0.495 885 A N -0.557 122.302 122.820 0.064 0.000 2.319 885 A HA 0.667 4.988 4.320 0.001 0.000 0.310 885 A C -1.352 176.287 177.584 0.092 0.000 1.152 885 A CA -0.412 51.625 52.037 -0.001 0.000 0.783 885 A CB 0.296 19.328 19.000 0.053 0.000 1.184 885 A HN 0.385 nan 8.150 nan 0.000 0.474 886 Y N 1.548 121.917 120.300 0.115 0.000 2.578 886 Y HA 0.011 4.562 4.550 0.000 0.000 0.339 886 Y C 1.353 177.362 175.900 0.181 0.000 1.231 886 Y CA -0.146 58.047 58.100 0.155 0.000 1.461 886 Y CB 0.341 38.926 38.460 0.208 0.000 1.323 886 Y HN 0.761 nan 8.280 nan 0.000 0.590 887 D N 0.570 121.201 120.400 0.384 0.000 2.078 887 D HA -0.217 4.424 4.640 0.001 0.000 0.193 887 D C 2.109 178.559 176.300 0.249 0.000 0.990 887 D CA 1.957 56.136 54.000 0.298 0.000 0.827 887 D CB -0.535 40.443 40.800 0.297 0.000 0.975 887 D HN 0.826 nan 8.370 nan 0.000 0.451 888 H N 0.938 120.085 119.070 0.127 0.000 2.496 888 H HA -0.072 4.484 4.556 0.001 0.000 0.296 888 H C 1.003 176.399 175.328 0.114 0.000 1.107 888 H CA 1.859 57.961 56.048 0.090 0.000 1.263 888 H CB -0.083 29.706 29.762 0.045 0.000 1.369 888 H HN 0.205 nan 8.280 nan 0.000 0.541 889 S N -0.409 115.111 115.700 -0.301 0.000 2.960 889 S HA 0.195 4.665 4.470 0.001 0.000 0.256 889 S C 0.498 175.089 174.600 -0.016 0.000 1.017 889 S CA -0.785 57.235 58.200 -0.300 0.000 1.144 889 S CB 0.366 63.210 63.200 -0.593 0.000 1.109 889 S HN 0.605 nan 8.310 nan 0.000 0.638 890 R N 0.723 121.220 120.500 -0.006 0.000 2.679 890 R HA 0.630 4.971 4.340 0.001 0.000 0.269 890 R C -0.615 175.591 176.300 -0.158 0.000 1.076 890 R CA -0.614 55.435 56.100 -0.086 0.000 1.160 890 R CB 0.304 30.583 30.300 -0.035 0.000 1.054 890 R HN 0.054 nan 8.270 nan 0.000 0.507 891 V N 2.031 121.733 119.914 -0.353 0.000 2.498 891 V HA 0.205 4.326 4.120 0.001 0.000 0.279 891 V C 0.105 176.067 176.094 -0.220 0.000 1.048 891 V CA -0.562 61.484 62.300 -0.425 0.000 0.967 891 V CB 1.042 32.504 31.823 -0.602 0.000 0.988 891 V HN 0.701 nan 8.190 nan 0.000 0.473 892 K N 5.300 125.637 120.400 -0.105 0.000 2.339 892 K HA 0.545 4.866 4.320 0.001 0.000 0.264 892 K C -0.753 175.819 176.600 -0.046 0.000 0.986 892 K CA -0.599 55.645 56.287 -0.072 0.000 0.866 892 K CB 1.626 34.104 32.500 -0.036 0.000 1.103 892 K HN 0.509 nan 8.250 nan 0.000 0.441 893 L N 3.352 124.546 121.223 -0.049 0.000 2.543 893 L HA 0.002 4.343 4.340 0.001 0.000 0.285 893 L C 1.077 177.957 176.870 0.017 0.000 1.236 893 L CA 0.360 55.195 54.840 -0.008 0.000 0.871 893 L CB -0.145 41.918 42.059 0.007 0.000 1.121 893 L HN 0.467 nan 8.230 nan 0.000 0.501 894 R N 2.418 122.940 120.500 0.036 0.000 2.652 894 R HA 0.538 4.879 4.340 0.001 0.000 0.271 894 R C -1.681 174.644 176.300 0.043 0.000 1.129 894 R CA -0.476 55.649 56.100 0.043 0.000 1.200 894 R CB 0.034 30.370 30.300 0.059 0.000 1.146 894 R HN 0.571 nan 8.270 nan 0.000 0.581 905 D N 0.627 121.090 120.400 0.106 0.000 2.126 905 D HA -0.050 4.590 4.640 0.001 0.000 0.190 905 D C 0.611 176.964 176.300 0.087 0.000 1.001 905 D CA 1.406 55.447 54.000 0.069 0.000 0.841 905 D CB -0.370 40.446 40.800 0.026 0.000 0.949 905 D HN 0.532 nan 8.370 nan 0.000 0.446 906 Y N 0.367 120.681 120.300 0.023 0.000 2.442 906 Y HA 0.307 4.858 4.550 0.001 0.000 0.330 906 Y C -0.258 175.653 175.900 0.019 0.000 1.129 906 Y CA -0.433 57.679 58.100 0.020 0.000 1.365 906 Y CB 0.323 38.830 38.460 0.077 0.000 1.233 906 Y HN -0.135 nan 8.280 nan 0.000 0.529 907 I N 6.346 126.528 120.570 -0.647 0.000 2.647 907 I HA 0.315 4.486 4.170 0.001 0.000 0.295 907 I C -1.122 174.412 176.117 -0.973 0.000 1.078 907 I CA -0.707 60.225 61.300 -0.613 0.000 1.048 907 I CB 1.510 39.333 38.000 -0.295 0.000 1.239 907 I HN 0.694 nan 8.210 nan 0.000 0.421 908 N N 6.286 124.578 118.700 -0.679 0.000 2.434 908 N HA 0.528 5.268 4.740 0.001 0.000 0.273 908 N C -1.237 174.113 175.510 -0.267 0.000 1.210 908 N CA 0.422 53.235 53.050 -0.394 0.000 0.992 908 N CB -0.004 38.455 38.487 -0.047 0.000 1.355 908 N HN 0.758 nan 8.380 nan 0.000 0.495 909 A N 3.236 125.879 122.820 -0.296 0.000 2.594 909 A HA 0.558 4.878 4.320 0.001 0.000 0.296 909 A C -1.325 176.108 177.584 -0.251 0.000 1.056 909 A CA -0.914 50.976 52.037 -0.245 0.000 0.693 909 A CB 0.967 19.797 19.000 -0.284 0.000 1.278 909 A HN 0.617 nan 8.150 nan 0.000 0.408 910 N N -0.317 118.256 118.700 -0.211 0.000 2.229 910 N HA 0.619 5.360 4.740 0.001 0.000 0.298 910 N C -1.604 173.808 175.510 -0.164 0.000 1.114 910 N CA -0.436 52.503 53.050 -0.185 0.000 0.776 910 N CB 1.080 39.517 38.487 -0.084 0.000 1.501 910 N HN 0.553 nan 8.380 nan 0.000 0.474 911 Y N 0.314 120.585 120.300 -0.047 0.000 2.359 911 Y HA 0.370 4.920 4.550 0.001 0.000 0.330 911 Y C 0.183 176.101 175.900 0.029 0.000 1.143 911 Y CA -0.244 57.849 58.100 -0.011 0.000 1.318 911 Y CB 0.577 39.010 38.460 -0.045 0.000 1.234 911 Y HN 0.096 nan 8.280 nan 0.000 0.522 912 V N 3.977 124.061 119.914 0.284 0.000 2.656 912 V HA 0.244 4.365 4.120 0.001 0.000 0.307 912 V C -0.535 175.771 176.094 0.355 0.000 1.051 912 V CA -1.342 61.114 62.300 0.261 0.000 0.893 912 V CB 1.954 33.907 31.823 0.217 0.000 0.999 912 V HN 0.634 nan 8.190 nan 0.000 0.426 913 D N 2.600 123.181 120.400 0.303 0.000 2.372 913 D HA 0.330 4.971 4.640 0.001 0.000 0.243 913 D C 0.560 177.199 176.300 0.565 0.000 1.121 913 D CA 0.300 54.515 54.000 0.359 0.000 0.898 913 D CB 1.407 42.446 40.800 0.397 0.000 1.202 913 D HN 0.719 nan 8.370 nan 0.000 0.428 914 G N -0.021 109.054 108.800 0.457 0.000 2.621 914 G HA2 0.175 4.135 3.960 0.001 0.000 0.271 914 G HA3 0.175 4.135 3.960 0.001 0.000 0.271 914 G C -0.270 174.932 174.900 0.504 0.000 1.236 914 G CA -0.436 44.968 45.100 0.506 0.000 0.958 914 G HN 0.420 nan 8.290 nan 0.000 0.512 915 Y N -0.088 120.258 120.300 0.077 0.000 2.741 915 Y HA -0.104 4.447 4.550 0.001 0.000 0.351 915 Y C 1.175 177.063 175.900 -0.019 0.000 1.274 915 Y CA 0.388 58.457 58.100 -0.052 0.000 1.482 915 Y CB 0.417 38.751 38.460 -0.209 0.000 1.357 915 Y HN 0.381 nan 8.280 nan 0.000 0.657 916 N N 4.659 122.790 118.700 -0.949 0.000 2.814 916 N HA 0.051 4.791 4.740 0.001 0.000 0.304 916 N C -0.924 174.411 175.510 -0.292 0.000 1.211 916 N CA 0.473 53.114 53.050 -0.680 0.000 1.158 916 N CB -0.671 37.217 38.487 -0.998 0.000 1.458 916 N HN 0.517 nan 8.380 nan 0.000 0.519 917 K N -0.631 119.684 120.400 -0.141 0.000 2.578 917 K HA 0.691 5.012 4.320 0.001 0.000 0.287 917 K C -1.873 174.713 176.600 -0.022 0.000 1.010 917 K CA -0.848 55.388 56.287 -0.085 0.000 0.889 917 K CB 1.217 33.660 32.500 -0.095 0.000 1.514 917 K HN 0.067 nan 8.250 nan 0.000 0.424 918 A N 1.877 124.682 122.820 -0.025 0.000 2.365 918 A HA 0.512 4.832 4.320 0.001 0.000 0.318 918 A C -1.043 176.536 177.584 -0.008 0.000 1.091 918 A CA -0.528 51.513 52.037 0.006 0.000 0.763 918 A CB 0.710 19.694 19.000 -0.028 0.000 1.248 918 A HN 0.790 nan 8.150 nan 0.000 0.442 919 K N 0.405 120.832 120.400 0.046 0.000 3.451 919 K HA -0.237 4.083 4.320 0.001 0.000 0.273 919 K C 0.811 177.432 176.600 0.035 0.000 0.944 919 K CA 0.585 56.912 56.287 0.066 0.000 0.734 919 K CB -1.866 30.569 32.500 -0.108 0.000 1.437 919 K HN 1.043 nan 8.250 nan 0.000 0.454 920 A N -0.128 122.674 122.820 -0.031 0.000 2.169 920 A HA 0.089 4.409 4.320 0.001 0.000 0.212 920 A C 0.245 177.529 177.584 -0.500 0.000 1.153 920 A CA 0.788 52.637 52.037 -0.314 0.000 0.756 920 A CB -0.032 18.674 19.000 -0.490 0.000 0.813 920 A HN 0.466 nan 8.150 nan 0.000 0.471 921 Y N -2.010 118.367 120.300 0.129 0.000 2.605 921 Y HA 0.651 5.202 4.550 0.001 0.000 0.343 921 Y C -0.197 175.740 175.900 0.061 0.000 1.036 921 Y CA -1.277 56.880 58.100 0.096 0.000 1.065 921 Y CB 1.289 39.816 38.460 0.113 0.000 1.288 921 Y HN -0.134 nan 8.280 nan 0.000 0.481 922 I N 2.222 122.891 120.570 0.165 0.000 2.354 922 I HA 0.515 4.685 4.170 0.001 0.000 0.286 922 I C -0.551 175.574 176.117 0.013 0.000 1.007 922 I CA -0.709 60.582 61.300 -0.014 0.000 1.167 922 I CB 1.089 39.001 38.000 -0.147 0.000 1.320 922 I HN 0.719 nan 8.210 nan 0.000 0.458 923 A N 4.813 127.633 122.820 -0.001 0.000 2.274 923 A HA 0.732 5.052 4.320 0.001 0.000 0.309 923 A C -0.156 177.397 177.584 -0.051 0.000 1.226 923 A CA -0.268 51.764 52.037 -0.009 0.000 0.853 923 A CB 1.195 20.193 19.000 -0.004 0.000 1.146 923 A HN 0.636 nan 8.150 nan 0.000 0.518 924 T N 1.141 115.682 114.554 -0.023 0.000 2.868 924 T HA 0.473 4.823 4.350 0.001 0.000 0.306 924 T C -0.636 174.068 174.700 0.008 0.000 1.224 924 T CA -0.578 61.495 62.100 -0.045 0.000 1.012 924 T CB 1.187 70.005 68.868 -0.083 0.000 1.221 924 T HN 0.887 nan 8.240 nan 0.000 0.499 925 Q N 1.575 121.366 119.800 -0.016 0.000 2.394 925 Q HA 0.544 4.885 4.340 0.001 0.000 0.248 925 Q C 0.611 176.543 176.000 -0.114 0.000 0.992 925 Q CA -0.704 55.098 55.803 -0.001 0.000 0.888 925 Q CB 0.268 29.011 28.738 0.008 0.000 1.257 925 Q HN 0.748 nan 8.270 nan 0.000 0.462 926 G N 2.989 111.739 108.800 -0.082 0.000 2.254 926 G HA2 0.208 4.169 3.960 0.001 0.000 0.253 926 G HA3 0.208 4.169 3.960 0.001 0.000 0.253 926 G C -2.155 172.585 174.900 -0.267 0.000 1.246 926 G CA -0.817 44.124 45.100 -0.264 0.000 0.946 926 G HN 0.608 nan 8.290 nan 0.000 0.474 927 P HA 0.229 nan 4.420 nan 0.000 0.274 927 P C -0.146 177.166 177.300 0.020 0.000 1.237 927 P CA -0.329 62.635 63.100 -0.228 0.000 0.793 927 P CB 1.395 32.826 31.700 -0.448 0.000 0.977 928 L N 1.663 122.862 121.223 -0.040 0.000 2.400 928 L HA 0.358 4.699 4.340 0.001 0.000 0.264 928 L C 2.153 178.679 176.870 -0.572 0.000 1.061 928 L CA -0.734 54.009 54.840 -0.162 0.000 0.799 928 L CB 0.148 42.108 42.059 -0.166 0.000 1.240 928 L HN 0.286 nan 8.230 nan 0.000 0.461 929 K N 0.285 120.228 120.400 -0.760 0.000 2.144 929 K HA -0.216 4.104 4.320 0.001 0.000 0.209 929 K C 1.825 177.835 176.600 -0.983 0.000 1.047 929 K CA 2.066 57.624 56.287 -1.216 0.000 0.927 929 K CB -0.141 32.052 32.500 -0.511 0.000 0.716 929 K HN 0.773 nan 8.250 nan 0.000 0.454 930 S N -0.960 114.429 115.700 -0.518 0.000 2.558 930 S HA -0.026 4.444 4.470 0.001 0.000 0.217 930 S C 1.448 175.938 174.600 -0.182 0.000 0.975 930 S CA 0.877 58.892 58.200 -0.308 0.000 0.912 930 S CB 0.191 63.224 63.200 -0.277 0.000 0.776 930 S HN 0.337 nan 8.310 nan 0.000 0.526 931 T N -2.570 111.906 114.554 -0.131 0.000 3.040 931 T HA 0.377 4.727 4.350 0.001 0.000 0.266 931 T C 0.981 175.818 174.700 0.228 0.000 1.005 931 T CA -0.431 61.695 62.100 0.043 0.000 0.906 931 T CB -0.533 68.354 68.868 0.032 0.000 1.082 931 T HN 0.096 nan 8.240 nan 0.000 0.531 932 F N 3.262 123.252 119.950 0.066 0.000 2.115 932 F HA -0.080 4.448 4.527 0.001 0.000 0.300 932 F C 2.235 178.213 175.800 0.296 0.000 1.092 932 F CA 1.098 59.196 58.000 0.164 0.000 1.245 932 F CB -0.861 38.354 39.000 0.358 0.000 0.995 932 F HN 0.421 nan 8.300 nan 0.000 0.481 933 E N -0.328 120.156 120.200 0.473 0.000 2.072 933 E HA -0.183 4.167 4.350 0.001 0.000 0.191 933 E C 1.772 178.533 176.600 0.267 0.000 0.985 933 E CA 1.257 57.883 56.400 0.377 0.000 0.801 933 E CB -0.276 29.581 29.700 0.262 0.000 0.750 933 E HN 0.390 nan 8.360 nan 0.000 0.452 934 D N 0.716 121.232 120.400 0.194 0.000 2.117 934 D HA -0.155 4.485 4.640 0.001 0.000 0.197 934 D C 1.744 178.090 176.300 0.077 0.000 0.987 934 D CA 0.784 54.851 54.000 0.112 0.000 0.829 934 D CB -0.450 40.392 40.800 0.071 0.000 0.961 934 D HN 0.109 nan 8.370 nan 0.000 0.460 935 F N 0.318 120.211 119.950 -0.095 0.000 2.031 935 F HA -0.198 4.329 4.527 0.001 0.000 0.295 935 F C 2.163 177.783 175.800 -0.299 0.000 1.133 935 F CA 1.625 59.444 58.000 -0.302 0.000 1.188 935 F CB -0.590 38.114 39.000 -0.494 0.000 0.974 935 F HN -0.066 nan 8.300 nan 0.000 0.473 936 W N 1.088 122.447 121.300 0.099 0.000 2.342 936 W HA -0.125 4.536 4.660 0.001 0.000 0.297 936 W C 1.936 178.466 176.519 0.017 0.000 1.213 936 W CA 1.009 58.350 57.345 -0.006 0.000 1.251 936 W CB -0.488 28.972 29.460 -0.001 0.000 1.136 936 W HN -0.084 nan 8.180 nan 0.000 0.526 940 W N 2.867 124.171 121.300 0.006 0.000 2.352 940 W HA -0.100 4.560 4.660 0.001 0.000 0.322 940 W C 1.862 178.388 176.519 0.011 0.000 1.208 940 W CA 2.640 60.006 57.345 0.035 0.000 1.286 940 W CB -0.055 29.438 29.460 0.056 0.000 1.167 940 W HN 0.259 nan 8.180 nan 0.000 0.469 941 E N -0.124 120.175 120.200 0.165 0.000 2.077 941 E HA -0.265 4.086 4.350 0.001 0.000 0.193 941 E C 2.076 178.644 176.600 -0.052 0.000 0.989 941 E CA 1.378 57.819 56.400 0.067 0.000 0.800 941 E CB -0.412 29.358 29.700 0.118 0.000 0.746 941 E HN 0.176 nan 8.360 nan 0.000 0.452 942 Q N 0.350 120.118 119.800 -0.052 0.000 2.436 942 Q HA -0.095 4.246 4.340 0.001 0.000 0.209 942 Q C 0.105 176.049 176.000 -0.094 0.000 0.965 942 Q CA 0.331 56.106 55.803 -0.046 0.000 0.910 942 Q CB -0.399 28.309 28.738 -0.049 0.000 0.980 942 Q HN 0.404 nan 8.270 nan 0.000 0.491 943 N N 1.021 119.613 118.700 -0.179 0.000 2.746 943 N HA -0.155 4.586 4.740 0.001 0.000 0.250 943 N C -0.853 174.573 175.510 -0.140 0.000 1.055 943 N CA 0.630 53.540 53.050 -0.234 0.000 0.699 943 N CB -0.592 37.761 38.487 -0.223 0.000 0.919 943 N HN 0.306 nan 8.380 nan 0.000 0.548 944 T N -1.788 112.701 114.554 -0.108 0.000 2.837 944 T HA 0.606 4.956 4.350 0.001 0.000 0.285 944 T C 1.252 175.945 174.700 -0.012 0.000 0.984 944 T CA 0.292 62.357 62.100 -0.058 0.000 1.049 944 T CB 1.644 70.472 68.868 -0.065 0.000 0.947 944 T HN 0.260 nan 8.240 nan 0.000 0.472 945 G N 2.596 111.407 108.800 0.018 0.000 3.044 945 G HA2 0.406 4.366 3.960 0.001 0.000 0.223 945 G HA3 0.406 4.366 3.960 0.001 0.000 0.223 945 G C 0.140 175.116 174.900 0.127 0.000 1.123 945 G CA -0.017 45.125 45.100 0.069 0.000 0.765 945 G HN 0.957 nan 8.290 nan 0.000 0.546 946 I N -0.807 119.832 120.570 0.116 0.000 2.571 946 I HA 0.617 4.788 4.170 0.001 0.000 0.289 946 I C -1.655 174.552 176.117 0.150 0.000 1.115 946 I CA -1.424 59.981 61.300 0.174 0.000 1.045 946 I CB 2.020 40.129 38.000 0.182 0.000 1.238 946 I HN -0.126 nan 8.210 nan 0.000 0.424 947 I N 7.258 127.951 120.570 0.205 0.000 2.354 947 I HA 0.554 4.725 4.170 0.001 0.000 0.292 947 I C -0.112 176.118 176.117 0.189 0.000 0.989 947 I CA -0.826 60.581 61.300 0.178 0.000 1.188 947 I CB 1.673 39.814 38.000 0.235 0.000 1.342 947 I HN 0.414 nan 8.210 nan 0.000 0.457 951 T N 0.870 115.476 114.554 0.087 0.000 2.893 951 T HA 0.353 4.703 4.350 0.001 0.000 0.337 951 T C -1.576 173.260 174.700 0.226 0.000 1.587 951 T CA -0.420 61.749 62.100 0.114 0.000 1.066 951 T CB 2.253 71.163 68.868 0.070 0.000 1.414 951 T HN 0.303 nan 8.240 nan 0.000 0.488 952 N N 2.501 121.340 118.700 0.231 0.000 2.495 952 N HA 0.407 5.147 4.740 0.001 0.000 0.280 952 N C 1.599 177.227 175.510 0.195 0.000 1.168 952 N CA -0.467 52.738 53.050 0.258 0.000 0.978 952 N CB 1.453 40.067 38.487 0.213 0.000 1.191 952 N HN 0.529 nan 8.380 nan 0.000 0.497 953 L N 0.439 121.785 121.223 0.204 0.000 1.990 953 L HA -0.107 4.234 4.340 0.001 0.000 0.213 953 L C 0.594 177.534 176.870 0.118 0.000 1.072 953 L CA 1.185 56.118 54.840 0.156 0.000 0.755 953 L CB -0.212 41.926 42.059 0.131 0.000 0.889 953 L HN 0.225 nan 8.230 nan 0.000 0.432 954 V N -0.029 119.952 119.914 0.111 0.000 2.444 954 V HA 0.276 4.397 4.120 0.001 0.000 0.294 954 V C -0.455 175.694 176.094 0.091 0.000 1.022 954 V CA -0.658 61.695 62.300 0.088 0.000 0.850 954 V CB 1.681 33.544 31.823 0.067 0.000 0.992 954 V HN 0.151 nan 8.190 nan 0.000 0.426 955 E N 2.839 123.092 120.200 0.088 0.000 2.195 955 E HA 0.385 4.735 4.350 0.001 0.000 0.271 955 E C -0.123 176.519 176.600 0.069 0.000 0.923 955 E CA -0.910 55.541 56.400 0.085 0.000 0.790 955 E CB 1.446 31.204 29.700 0.095 0.000 1.155 955 E HN 0.538 nan 8.360 nan 0.000 0.402 956 K N 1.914 122.352 120.400 0.062 0.000 3.415 956 K HA -0.282 4.038 4.320 0.001 0.000 0.271 956 K C 0.144 176.771 176.600 0.046 0.000 0.876 956 K CA 0.728 57.046 56.287 0.050 0.000 0.670 956 K CB -1.671 30.859 32.500 0.049 0.000 1.510 956 K HN 1.025 nan 8.250 nan 0.000 0.455 957 G N 0.488 109.315 108.800 0.045 0.000 2.338 957 G HA2 -0.310 3.651 3.960 0.001 0.000 0.296 957 G HA3 -0.310 3.651 3.960 0.001 0.000 0.296 957 G C -0.364 174.561 174.900 0.042 0.000 1.040 957 G CA 0.824 45.948 45.100 0.040 0.000 1.004 957 G HN 0.557 nan 8.290 nan 0.000 0.509 958 R N -1.023 119.507 120.500 0.050 0.000 2.566 958 R HA 0.399 4.739 4.340 0.001 0.000 0.271 958 R C -0.206 176.131 176.300 0.062 0.000 1.071 958 R CA -1.054 55.079 56.100 0.055 0.000 0.915 958 R CB 1.582 31.920 30.300 0.064 0.000 1.228 958 R HN 0.205 nan 8.270 nan 0.000 0.449 959 R N 2.054 122.587 120.500 0.056 0.000 2.308 959 R HA 0.212 4.552 4.340 0.001 0.000 0.305 959 R C 0.252 176.593 176.300 0.069 0.000 1.053 959 R CA -0.164 55.968 56.100 0.053 0.000 0.957 959 R CB 0.826 31.142 30.300 0.028 0.000 1.022 959 R HN 0.469 nan 8.270 nan 0.000 0.461 960 K N 1.058 121.507 120.400 0.081 0.000 2.462 960 K HA 0.136 4.456 4.320 0.001 0.000 0.201 960 K C 0.285 176.937 176.600 0.087 0.000 1.268 960 K CA 0.283 56.634 56.287 0.106 0.000 0.933 960 K CB 0.575 33.151 32.500 0.126 0.000 1.162 960 K HN 0.464 nan 8.250 nan 0.000 0.527 961 C N 1.444 120.802 119.300 0.097 0.000 3.086 961 C HA 0.491 4.952 4.460 0.001 0.000 0.311 961 C C -1.455 173.605 174.990 0.117 0.000 1.260 961 C CA -0.712 58.375 59.018 0.116 0.000 1.426 961 C CB 1.486 29.349 27.740 0.205 0.000 1.826 961 C HN 0.321 nan 8.230 nan 0.000 0.474 962 D N 1.292 121.784 120.400 0.154 0.000 2.268 962 D HA 0.373 5.013 4.640 0.001 0.000 0.249 962 D C -0.666 175.723 176.300 0.148 0.000 1.008 962 D CA -0.016 54.096 54.000 0.187 0.000 0.939 962 D CB 0.923 41.884 40.800 0.269 0.000 1.170 962 D HN 0.582 nan 8.370 nan 0.000 0.468 963 Q N 1.241 120.998 119.800 -0.072 0.000 2.348 963 Q HA 0.073 4.413 4.340 0.001 0.000 0.251 963 Q C -0.159 175.434 176.000 -0.678 0.000 1.113 963 Q CA -0.135 55.254 55.803 -0.691 0.000 0.902 963 Q CB 0.146 28.403 28.738 -0.802 0.000 1.333 963 Q HN 0.626 nan 8.270 nan 0.000 0.457 964 Y N 2.193 122.016 120.300 -0.795 0.000 2.511 964 Y HA 0.187 4.737 4.550 0.001 0.000 0.279 964 Y C -0.371 175.294 175.900 -0.392 0.000 1.157 964 Y CA -1.068 56.238 58.100 -1.323 0.000 1.300 964 Y CB -0.261 37.480 38.460 -1.197 0.000 1.052 964 Y HN 0.471 nan 8.280 nan 0.000 0.529 965 W N 1.298 122.283 121.300 -0.524 0.000 2.736 965 W HA 0.820 5.481 4.660 0.001 0.000 0.355 965 W C -3.056 173.462 176.519 -0.002 0.000 1.102 965 W CA -3.097 54.117 57.345 -0.217 0.000 1.164 965 W CB 0.561 29.794 29.460 -0.380 0.000 1.422 965 W HN -0.339 nan 8.180 nan 0.000 0.572 966 P HA 0.216 nan 4.420 nan 0.000 0.279 966 P C 0.060 177.505 177.300 0.242 0.000 1.252 966 P CA -0.077 63.094 63.100 0.120 0.000 0.811 966 P CB 2.272 34.069 31.700 0.161 0.000 1.035 967 T N -0.454 114.165 114.554 0.109 0.000 3.010 967 T HA 0.083 4.433 4.350 0.001 0.000 0.252 967 T C 0.273 175.052 174.700 0.132 0.000 1.047 967 T CA 0.992 63.176 62.100 0.139 0.000 1.140 967 T CB 0.030 68.922 68.868 0.039 0.000 0.885 967 T HN 0.485 nan 8.240 nan 0.000 0.464 968 E N 0.471 120.727 120.200 0.093 0.000 2.340 968 E HA 0.435 4.786 4.350 0.001 0.000 0.273 968 E C -0.336 176.307 176.600 0.071 0.000 0.891 968 E CA -0.831 55.611 56.400 0.071 0.000 0.757 968 E CB 1.436 31.159 29.700 0.038 0.000 1.231 968 E HN 0.038 nan 8.360 nan 0.000 0.439 969 N N -0.001 118.737 118.700 0.063 0.000 1.279 969 N HA -0.200 4.541 4.740 0.001 0.000 0.104 969 N C -0.727 174.825 175.510 0.069 0.000 0.824 969 N CA 1.257 54.338 53.050 0.052 0.000 0.843 969 N CB -1.007 37.495 38.487 0.026 0.000 0.916 969 N HN 0.430 nan 8.380 nan 0.000 0.671 970 S N 1.102 116.823 115.700 0.036 0.000 2.578 970 S HA 0.524 4.995 4.470 0.001 0.000 0.283 970 S C -0.185 174.402 174.600 -0.022 0.000 1.195 970 S CA -0.644 57.570 58.200 0.023 0.000 1.050 970 S CB 2.340 65.542 63.200 0.003 0.000 1.012 970 S HN 0.330 nan 8.310 nan 0.000 0.511 971 E N 1.294 121.464 120.200 -0.049 0.000 2.275 971 E HA 0.238 4.589 4.350 0.001 0.000 0.270 971 E C -1.102 175.309 176.600 -0.316 0.000 0.882 971 E CA -0.407 55.867 56.400 -0.210 0.000 0.758 971 E CB 2.219 31.754 29.700 -0.276 0.000 1.195 971 E HN 0.622 nan 8.360 nan 0.000 0.419 972 E N 2.126 122.114 120.200 -0.354 0.000 2.259 972 E HA 0.218 4.569 4.350 0.001 0.000 0.281 972 E C -1.044 175.285 176.600 -0.453 0.000 1.027 972 E CA -0.240 55.997 56.400 -0.272 0.000 0.838 972 E CB 0.660 30.267 29.700 -0.154 0.000 1.066 972 E HN 0.334 nan 8.360 nan 0.000 0.401 973 Y N 2.545 122.828 120.300 -0.028 0.000 2.646 973 Y HA 0.326 4.876 4.550 0.001 0.000 0.334 973 Y C 0.886 176.836 175.900 0.083 0.000 1.004 973 Y CA -0.301 57.850 58.100 0.085 0.000 1.301 973 Y CB 1.370 39.943 38.460 0.189 0.000 1.093 973 Y HN 0.868 nan 8.280 nan 0.000 0.530 974 G N 2.251 111.147 108.800 0.160 0.000 2.596 974 G HA2 -0.409 3.552 3.960 0.001 0.000 0.304 974 G HA3 -0.409 3.552 3.960 0.001 0.000 0.304 974 G C 0.871 175.797 174.900 0.044 0.000 1.189 974 G CA 0.688 45.846 45.100 0.098 0.000 0.986 974 G HN 0.551 nan 8.290 nan 0.000 0.548 975 N N 0.794 119.508 118.700 0.022 0.000 2.398 975 N HA 0.183 4.923 4.740 0.001 0.000 0.188 975 N C 0.223 175.676 175.510 -0.095 0.000 1.122 975 N CA 0.545 53.563 53.050 -0.053 0.000 0.866 975 N CB 0.092 38.522 38.487 -0.095 0.000 0.970 975 N HN 0.400 nan 8.380 nan 0.000 0.462 976 I N 1.570 122.131 120.570 -0.014 0.000 2.330 976 I HA 0.222 4.393 4.170 0.001 0.000 0.289 976 I C 0.059 176.169 176.117 -0.012 0.000 1.001 976 I CA -0.918 60.365 61.300 -0.027 0.000 1.193 976 I CB 0.869 38.915 38.000 0.077 0.000 1.345 976 I HN -0.037 nan 8.210 nan 0.000 0.461 977 I N 5.587 126.121 120.570 -0.059 0.000 2.269 977 I HA 0.366 4.537 4.170 0.001 0.000 0.293 977 I C -0.196 175.875 176.117 -0.077 0.000 1.106 977 I CA -0.556 60.712 61.300 -0.052 0.000 1.248 977 I CB 0.274 38.247 38.000 -0.045 0.000 1.444 977 I HN 0.074 nan 8.210 nan 0.000 0.497 978 V N 5.645 125.473 119.914 -0.142 0.000 2.470 978 V HA 0.228 4.349 4.120 0.001 0.000 0.276 978 V C 0.633 176.727 176.094 -0.001 0.000 1.040 978 V CA 0.386 62.529 62.300 -0.262 0.000 1.008 978 V CB 0.832 32.196 31.823 -0.764 0.000 0.990 978 V HN 0.848 nan 8.190 nan 0.000 0.477 979 T N 6.228 120.854 114.554 0.119 0.000 2.861 979 T HA 0.548 4.898 4.350 0.001 0.000 0.287 979 T C -0.707 174.189 174.700 0.326 0.000 1.003 979 T CA -0.453 61.750 62.100 0.171 0.000 0.977 979 T CB 1.686 70.612 68.868 0.097 0.000 0.996 979 T HN 0.433 nan 8.240 nan 0.000 0.448 980 L N 3.344 124.726 121.223 0.266 0.000 2.275 980 L HA 0.555 4.895 4.340 0.001 0.000 0.288 980 L C 0.596 177.445 176.870 -0.034 0.000 1.046 980 L CA 0.062 54.951 54.840 0.082 0.000 0.805 980 L CB 0.664 42.816 42.059 0.154 0.000 1.193 980 L HN 0.416 nan 8.230 nan 0.000 0.426 981 K N 2.217 122.532 120.400 -0.143 0.000 2.325 981 K HA 0.356 4.676 4.320 0.001 0.000 0.203 981 K C 0.154 176.683 176.600 -0.118 0.000 1.128 981 K CA 0.829 57.061 56.287 -0.091 0.000 0.931 981 K CB 0.277 32.739 32.500 -0.063 0.000 1.125 981 K HN 0.766 nan 8.250 nan 0.000 0.487 982 S N -0.504 115.080 115.700 -0.193 0.000 2.720 982 S HA 0.676 5.146 4.470 0.001 0.000 0.287 982 S C -0.640 173.831 174.600 -0.216 0.000 1.168 982 S CA -0.698 57.404 58.200 -0.163 0.000 0.832 982 S CB 2.546 65.679 63.200 -0.111 0.000 1.166 982 S HN -0.041 nan 8.310 nan 0.000 0.493 983 T N 0.786 115.245 114.554 -0.159 0.000 2.982 983 T HA 0.610 4.961 4.350 0.001 0.000 0.321 983 T C -1.662 172.948 174.700 -0.151 0.000 1.229 983 T CA -0.739 61.269 62.100 -0.154 0.000 1.044 983 T CB 1.708 70.514 68.868 -0.104 0.000 1.184 983 T HN 0.656 nan 8.240 nan 0.000 0.477 984 K N 2.565 122.856 120.400 -0.183 0.000 2.565 984 K HA 0.519 4.840 4.320 0.001 0.000 0.249 984 K C -0.629 175.738 176.600 -0.387 0.000 0.958 984 K CA -0.703 55.424 56.287 -0.268 0.000 0.806 984 K CB 1.748 34.109 32.500 -0.232 0.000 1.194 984 K HN 0.649 nan 8.250 nan 0.000 0.434 985 I N 0.675 120.990 120.570 -0.424 0.000 2.297 985 I HA 0.400 4.570 4.170 0.001 0.000 0.291 985 I C -0.613 175.175 176.117 -0.548 0.000 1.033 985 I CA -0.465 60.604 61.300 -0.386 0.000 1.253 985 I CB 0.366 38.230 38.000 -0.228 0.000 1.396 985 I HN 0.549 nan 8.210 nan 0.000 0.476 986 H N 3.617 122.475 119.070 -0.354 0.000 2.630 986 H HA 0.623 5.180 4.556 0.001 0.000 0.343 986 H C 1.207 176.372 175.328 -0.271 0.000 1.232 986 H CA -0.060 55.765 56.048 -0.371 0.000 1.294 986 H CB 1.794 31.168 29.762 -0.646 0.000 1.746 986 H HN 0.718 nan 8.280 nan 0.000 0.593 987 A N 0.193 123.006 122.820 -0.012 0.000 1.852 987 A HA -0.241 4.080 4.320 0.001 0.000 0.217 987 A C 1.697 179.236 177.584 -0.075 0.000 1.215 987 A CA 2.349 54.371 52.037 -0.026 0.000 0.641 987 A CB -1.137 17.877 19.000 0.024 0.000 0.838 987 A HN 0.765 nan 8.150 nan 0.000 0.450 988 C N -2.765 116.510 119.300 -0.042 0.000 2.906 988 C HA 0.533 4.994 4.460 0.001 0.000 0.274 988 C C 0.092 174.843 174.990 -0.399 0.000 1.257 988 C CA 0.007 58.898 59.018 -0.211 0.000 1.695 988 C CB -1.949 25.730 27.740 -0.102 0.000 1.958 988 C HN 0.650 nan 8.230 nan 0.000 0.619 989 Y N -1.051 119.094 120.300 -0.258 0.000 2.604 989 Y HA 0.620 5.170 4.550 0.001 0.000 0.331 989 Y C -0.708 175.189 175.900 -0.006 0.000 1.158 989 Y CA -1.029 56.947 58.100 -0.206 0.000 1.056 989 Y CB 0.530 39.012 38.460 0.036 0.000 1.330 989 Y HN -0.048 nan 8.280 nan 0.000 0.457 990 T N 0.424 114.964 114.554 -0.024 0.000 2.907 990 T HA 0.806 5.156 4.350 0.001 0.000 0.292 990 T C -1.807 172.950 174.700 0.095 0.000 1.043 990 T CA -0.750 61.294 62.100 -0.093 0.000 1.003 990 T CB 1.593 70.360 68.868 -0.169 0.000 1.084 990 T HN 0.826 nan 8.240 nan 0.000 0.483 991 V N 3.195 123.097 119.914 -0.020 0.000 2.409 991 V HA 0.585 4.705 4.120 0.001 0.000 0.291 991 V C -0.042 175.955 176.094 -0.161 0.000 1.020 991 V CA -0.866 61.377 62.300 -0.095 0.000 0.848 991 V CB 1.475 33.214 31.823 -0.140 0.000 0.990 991 V HN 0.878 nan 8.190 nan 0.000 0.430 992 R N 3.608 123.999 120.500 -0.181 0.000 2.445 992 R HA 0.596 4.936 4.340 0.001 0.000 0.308 992 R C -0.502 175.546 176.300 -0.420 0.000 0.961 992 R CA -0.890 55.005 56.100 -0.343 0.000 0.862 992 R CB 1.973 32.021 30.300 -0.420 0.000 1.144 992 R HN 0.435 nan 8.270 nan 0.000 0.447 993 R N 3.249 123.438 120.500 -0.518 0.000 2.294 993 R HA 0.383 4.723 4.340 0.001 0.000 0.319 993 R C -1.256 174.735 176.300 -0.514 0.000 0.984 993 R CA -0.356 55.539 56.100 -0.341 0.000 0.861 993 R CB 0.648 30.841 30.300 -0.178 0.000 1.104 993 R HN 0.426 nan 8.270 nan 0.000 0.451 994 F N -0.104 119.884 119.950 0.063 0.000 2.563 994 F HA 0.370 4.898 4.527 0.001 0.000 0.316 994 F C 0.576 176.418 175.800 0.069 0.000 1.076 994 F CA -0.639 57.402 58.000 0.068 0.000 0.921 994 F CB 2.198 41.258 39.000 0.099 0.000 1.209 994 F HN 0.238 nan 8.300 nan 0.000 0.462 995 S N 3.090 118.938 115.700 0.245 0.000 2.473 995 S HA 0.819 5.289 4.470 0.001 0.000 0.307 995 S C -0.908 173.783 174.600 0.153 0.000 1.094 995 S CA -0.562 57.743 58.200 0.176 0.000 1.070 995 S CB 0.481 63.752 63.200 0.118 0.000 1.019 995 S HN 0.548 nan 8.310 nan 0.000 0.480 996 I N 2.478 123.152 120.570 0.173 0.000 2.498 996 I HA 0.673 4.844 4.170 0.001 0.000 0.290 996 I C -0.530 175.709 176.117 0.203 0.000 1.032 996 I CA -0.928 60.460 61.300 0.147 0.000 1.073 996 I CB 1.697 39.808 38.000 0.185 0.000 1.251 996 I HN 0.552 nan 8.210 nan 0.000 0.426 997 R N 4.191 124.730 120.500 0.064 0.000 2.393 997 R HA 0.442 4.783 4.340 0.001 0.000 0.310 997 R C -1.263 174.863 176.300 -0.290 0.000 0.968 997 R CA -0.560 55.521 56.100 -0.031 0.000 0.867 997 R CB 1.396 31.679 30.300 -0.028 0.000 1.124 997 R HN 0.874 nan 8.270 nan 0.000 0.450 998 N N 1.704 119.961 118.700 -0.738 0.000 2.443 998 N HA 0.067 4.807 4.740 0.001 0.000 0.269 998 N C -1.500 173.687 175.510 -0.539 0.000 0.985 998 N CA -0.285 52.235 53.050 -0.883 0.000 0.921 998 N CB 2.113 39.538 38.487 -1.770 0.000 1.195 998 N HN 0.467 nan 8.380 nan 0.000 0.492 999 T N 2.342 116.713 114.554 -0.306 0.000 2.875 999 T HA 0.613 4.964 4.350 0.001 0.000 0.307 999 T C -0.341 174.284 174.700 -0.125 0.000 1.013 999 T CA -0.115 61.884 62.100 -0.169 0.000 0.970 999 T CB -0.684 68.118 68.868 -0.112 0.000 0.986 999 T HN 0.689 nan 8.240 nan 0.000 0.536 1015 E N 0.511 120.874 120.200 0.271 0.000 2.275 1015 E HA 0.572 4.923 4.350 0.001 0.000 0.270 1015 E C -1.354 175.384 176.600 0.230 0.000 0.882 1015 E CA -0.429 56.109 56.400 0.230 0.000 0.758 1015 E CB 1.662 31.442 29.700 0.133 0.000 1.195 1015 E HN 0.343 nan 8.360 nan 0.000 0.419 1016 R N 2.638 123.294 120.500 0.260 0.000 2.686 1016 R HA 0.512 4.852 4.340 0.001 0.000 0.283 1016 R C -1.263 175.136 176.300 0.165 0.000 0.978 1016 R CA -0.877 55.324 56.100 0.168 0.000 0.897 1016 R CB 1.836 32.204 30.300 0.113 0.000 1.192 1016 R HN 0.348 nan 8.270 nan 0.000 0.457 1017 V N 3.889 123.877 119.914 0.124 0.000 2.498 1017 V HA 0.324 4.444 4.120 0.001 0.000 0.279 1017 V C -0.157 176.037 176.094 0.167 0.000 1.048 1017 V CA -0.391 61.992 62.300 0.138 0.000 0.967 1017 V CB 1.518 33.401 31.823 0.101 0.000 0.988 1017 V HN 0.407 nan 8.190 nan 0.000 0.473 1018 V N 6.318 126.376 119.914 0.240 0.000 2.577 1018 V HA 0.507 4.628 4.120 0.001 0.000 0.303 1018 V C -0.608 175.687 176.094 0.336 0.000 1.042 1018 V CA -0.499 61.974 62.300 0.289 0.000 0.872 1018 V CB 1.857 33.916 31.823 0.393 0.000 0.998 1018 V HN 0.662 nan 8.190 nan 0.000 0.423 1019 I N 3.866 124.599 120.570 0.272 0.000 2.377 1019 I HA 0.409 4.580 4.170 0.001 0.000 0.293 1019 I C 0.097 176.371 176.117 0.262 0.000 0.987 1019 I CA -0.016 61.414 61.300 0.216 0.000 1.185 1019 I CB 1.735 39.822 38.000 0.144 0.000 1.341 1019 I HN 0.681 nan 8.210 nan 0.000 0.455 1020 Q N 6.118 126.063 119.800 0.242 0.000 2.340 1020 Q HA 0.307 4.647 4.340 0.001 0.000 0.259 1020 Q C -1.695 174.358 176.000 0.088 0.000 0.964 1020 Q CA -0.595 55.350 55.803 0.236 0.000 0.900 1020 Q CB 0.677 29.593 28.738 0.298 0.000 1.228 1020 Q HN 0.524 nan 8.270 nan 0.000 0.449 1021 Y N 3.467 123.916 120.300 0.249 0.000 2.504 1021 Y HA 0.154 4.704 4.550 0.001 0.000 0.351 1021 Y C -0.153 176.088 175.900 0.568 0.000 0.988 1021 Y CA -0.353 57.981 58.100 0.389 0.000 1.239 1021 Y CB 0.455 38.990 38.460 0.125 0.000 1.128 1021 Y HN 0.598 nan 8.280 nan 0.000 0.525 1022 H N 4.121 123.485 119.070 0.490 0.000 2.685 1022 H HA 0.203 4.759 4.556 0.001 0.000 0.307 1022 H C -1.715 173.754 175.328 0.234 0.000 1.017 1022 H CA -1.691 54.527 56.048 0.284 0.000 1.237 1022 H CB -0.066 29.744 29.762 0.080 0.000 1.409 1022 H HN 0.631 nan 8.280 nan 0.000 0.488 1023 Y N 4.593 124.972 120.300 0.131 0.000 2.584 1023 Y HA 0.116 4.667 4.550 0.001 0.000 0.351 1023 Y C 0.984 176.880 175.900 -0.006 0.000 1.030 1023 Y CA 0.529 58.496 58.100 -0.222 0.000 1.332 1023 Y CB 0.706 38.790 38.460 -0.626 0.000 1.148 1023 Y HN 0.753 nan 8.280 nan 0.000 0.528 1024 T N 1.204 115.474 114.554 -0.473 0.000 3.243 1024 T HA 0.196 4.546 4.350 0.001 0.000 0.264 1024 T C 0.356 174.907 174.700 -0.248 0.000 1.000 1024 T CA -0.143 61.767 62.100 -0.316 0.000 0.901 1024 T CB -0.008 68.609 68.868 -0.418 0.000 1.083 1024 T HN 0.771 nan 8.240 nan 0.000 0.559 1025 Q N 0.093 119.702 119.800 -0.318 0.000 1.986 1025 Q HA 0.123 4.463 4.340 0.001 0.000 0.225 1025 Q C -1.244 174.855 176.000 0.164 0.000 0.836 1025 Q CA -0.466 55.252 55.803 -0.142 0.000 1.008 1025 Q CB 0.697 29.274 28.738 -0.267 0.000 1.253 1025 Q HN 0.658 nan 8.270 nan 0.000 0.415 1026 W N 3.551 124.962 121.300 0.184 0.000 2.360 1026 W HA 0.340 5.001 4.660 0.001 0.000 0.344 1026 W C -2.607 173.954 176.519 0.070 0.000 1.025 1026 W CA -2.032 55.436 57.345 0.204 0.000 1.480 1026 W CB 0.301 29.880 29.460 0.199 0.000 1.350 1026 W HN 0.024 nan 8.180 nan 0.000 0.382 1027 P HA -0.180 nan 4.420 nan 0.000 0.267 1027 P C 0.289 177.714 177.300 0.209 0.000 1.175 1027 P CA 0.844 64.028 63.100 0.141 0.000 0.763 1027 P CB 0.798 32.495 31.700 -0.004 0.000 0.795 1031 V N -2.208 117.607 119.914 -0.165 0.000 3.001 1031 V HA 0.889 5.009 4.120 0.001 0.000 0.314 1031 V C -2.571 173.098 176.094 -0.708 0.000 1.099 1031 V CA -2.362 59.648 62.300 -0.482 0.000 0.989 1031 V CB 1.697 33.158 31.823 -0.603 0.000 1.040 1031 V HN 0.710 nan 8.190 nan 0.000 0.434 1032 P HA 0.036 nan 4.420 nan 0.000 0.263 1032 P C 0.517 177.592 177.300 -0.376 0.000 1.175 1032 P CA 0.463 63.143 63.100 -0.701 0.000 0.761 1032 P CB 0.718 31.963 31.700 -0.758 0.000 0.794 1033 E N 1.722 121.805 120.200 -0.196 0.000 2.204 1033 E HA -0.152 4.199 4.350 0.001 0.000 0.195 1033 E C -0.262 176.076 176.600 -0.436 0.000 0.990 1033 E CA 1.025 57.264 56.400 -0.269 0.000 0.821 1033 E CB 0.005 29.588 29.700 -0.194 0.000 0.750 1033 E HN 0.507 nan 8.360 nan 0.000 0.477 1034 Y N -2.031 118.293 120.300 0.040 0.000 2.462 1034 Y HA 0.475 5.026 4.550 0.001 0.000 0.346 1034 Y C 0.675 176.671 175.900 0.160 0.000 0.976 1034 Y CA -0.549 57.606 58.100 0.092 0.000 1.044 1034 Y CB 1.765 40.253 38.460 0.048 0.000 1.230 1034 Y HN -0.154 nan 8.280 nan 0.000 0.455 1035 A N 2.148 125.121 122.820 0.254 0.000 1.969 1035 A HA -0.111 4.210 4.320 0.001 0.000 0.218 1035 A C 1.962 179.611 177.584 0.109 0.000 1.169 1035 A CA 1.339 53.431 52.037 0.091 0.000 0.635 1035 A CB -0.513 18.393 19.000 -0.156 0.000 0.810 1035 A HN 0.965 nan 8.150 nan 0.000 0.445 1036 L N 0.182 121.484 121.223 0.131 0.000 1.976 1036 L HA -0.094 4.246 4.340 0.001 0.000 0.209 1036 L C -0.596 176.352 176.870 0.131 0.000 1.071 1036 L CA 1.832 56.729 54.840 0.095 0.000 0.746 1036 L CB -0.872 41.232 42.059 0.076 0.000 0.890 1036 L HN 0.226 nan 8.230 nan 0.000 0.432 1037 P HA -0.165 nan 4.420 nan 0.000 0.218 1037 P C 1.689 179.169 177.300 0.300 0.000 1.146 1037 P CA 1.381 64.650 63.100 0.281 0.000 0.813 1037 P CB -0.086 31.818 31.700 0.339 0.000 0.778 1038 V N -0.923 119.085 119.914 0.158 0.000 2.951 1038 V HA -0.084 4.036 4.120 0.001 0.000 0.255 1038 V C 2.560 178.727 176.094 0.121 0.000 1.088 1038 V CA 0.875 63.198 62.300 0.038 0.000 1.109 1038 V CB -0.879 30.937 31.823 -0.011 0.000 0.724 1038 V HN 0.056 nan 8.190 nan 0.000 0.471 1039 L N 0.510 121.780 121.223 0.078 0.000 2.027 1039 L HA -0.151 4.190 4.340 0.001 0.000 0.206 1039 L C 2.808 179.697 176.870 0.031 0.000 1.074 1039 L CA 2.264 57.116 54.840 0.021 0.000 0.745 1039 L CB -0.591 41.467 42.059 -0.000 0.000 0.898 1039 L HN 0.544 nan 8.230 nan 0.000 0.433 1040 T N -2.003 112.602 114.554 0.085 0.000 2.985 1040 T HA -0.193 4.158 4.350 0.001 0.000 0.266 1040 T C 1.743 176.470 174.700 0.044 0.000 1.076 1040 T CA 0.580 62.722 62.100 0.070 0.000 1.135 1040 T CB -0.288 68.644 68.868 0.107 0.000 0.890 1040 T HN 0.227 nan 8.240 nan 0.000 0.480 1041 F N 2.018 121.908 119.950 -0.099 0.000 2.051 1041 F HA 0.013 4.540 4.527 0.001 0.000 0.296 1041 F C 2.275 177.994 175.800 -0.135 0.000 1.122 1041 F CA 1.327 59.177 58.000 -0.251 0.000 1.201 1041 F CB -0.840 38.103 39.000 -0.094 0.000 0.978 1041 F HN 0.019 nan 8.300 nan 0.000 0.472 1042 V N 1.055 120.935 119.914 -0.058 0.000 2.287 1042 V HA -0.337 3.783 4.120 0.001 0.000 0.248 1042 V C 2.601 178.528 176.094 -0.279 0.000 1.053 1042 V CA 2.455 64.627 62.300 -0.215 0.000 1.027 1042 V CB -0.655 31.050 31.823 -0.196 0.000 0.646 1042 V HN 0.303 nan 8.190 nan 0.000 0.447 1043 R N -0.595 119.793 120.500 -0.187 0.000 2.080 1043 R HA -0.123 4.217 4.340 0.001 0.000 0.236 1043 R C 2.553 178.741 176.300 -0.186 0.000 1.137 1043 R CA 1.558 57.562 56.100 -0.159 0.000 0.943 1043 R CB -0.372 29.871 30.300 -0.095 0.000 0.846 1043 R HN 0.409 nan 8.270 nan 0.000 0.431 1044 R N 0.276 120.656 120.500 -0.199 0.000 2.120 1044 R HA -0.077 4.263 4.340 0.001 0.000 0.234 1044 R C 2.334 178.325 176.300 -0.516 0.000 1.123 1044 R CA 1.732 57.708 56.100 -0.207 0.000 0.975 1044 R CB -0.122 30.167 30.300 -0.019 0.000 0.866 1044 R HN 0.327 nan 8.270 nan 0.000 0.446 1045 S N -0.777 114.449 115.700 -0.790 0.000 2.470 1045 S HA -0.019 4.451 4.470 0.001 0.000 0.225 1045 S C 1.969 176.257 174.600 -0.520 0.000 1.006 1045 S CA 0.838 58.332 58.200 -1.178 0.000 0.934 1045 S CB 0.269 62.791 63.200 -1.130 0.000 0.778 1045 S HN 0.093 nan 8.310 nan 0.000 0.517 1046 S N 1.737 117.252 115.700 -0.307 0.000 2.377 1046 S HA 0.233 4.703 4.470 0.001 0.000 0.223 1046 S C 2.064 176.585 174.600 -0.132 0.000 1.030 1046 S CA 0.759 58.872 58.200 -0.146 0.000 0.970 1046 S CB -0.649 62.475 63.200 -0.125 0.000 0.830 1046 S HN 0.700 nan 8.310 nan 0.000 0.473 1047 A N 0.890 123.623 122.820 -0.145 0.000 2.121 1047 A HA 0.298 4.619 4.320 0.001 0.000 0.218 1047 A C 2.183 179.731 177.584 -0.061 0.000 1.154 1047 A CA 1.423 53.408 52.037 -0.086 0.000 0.679 1047 A CB -0.819 18.143 19.000 -0.063 0.000 0.795 1047 A HN 0.627 nan 8.150 nan 0.000 0.458 1048 A N -0.227 122.535 122.820 -0.097 0.000 2.015 1048 A HA -0.002 4.318 4.320 0.001 0.000 0.219 1048 A C 1.619 179.210 177.584 0.011 0.000 1.163 1048 A CA 0.791 52.826 52.037 -0.003 0.000 0.646 1048 A CB -0.395 18.628 19.000 0.038 0.000 0.806 1048 A HN 0.593 nan 8.150 nan 0.000 0.448 1052 E N -0.528 119.651 120.200 -0.036 0.000 2.240 1052 E HA -0.148 4.203 4.350 0.001 0.000 0.194 1052 E C -1.089 175.483 176.600 -0.046 0.000 1.385 1052 E CA 1.059 57.435 56.400 -0.040 0.000 0.686 1052 E CB -2.026 27.653 29.700 -0.034 0.000 1.125 1052 E HN 0.411 nan 8.360 nan 0.000 0.359 1053 T N -0.284 114.240 114.554 -0.051 0.000 2.841 1053 T HA 0.704 5.055 4.350 0.001 0.000 0.296 1053 T C 0.251 174.914 174.700 -0.061 0.000 1.166 1053 T CA -0.094 61.973 62.100 -0.056 0.000 1.007 1053 T CB 1.721 70.564 68.868 -0.043 0.000 1.253 1053 T HN 0.546 nan 8.240 nan 0.000 0.511 1054 G N 1.594 110.356 108.800 -0.064 0.000 2.557 1054 G HA2 0.607 4.568 3.960 0.001 0.000 0.292 1054 G HA3 0.607 4.568 3.960 0.001 0.000 0.292 1054 G C -2.520 172.352 174.900 -0.048 0.000 1.237 1054 G CA -1.183 43.884 45.100 -0.054 0.000 0.978 1054 G HN 0.555 nan 8.290 nan 0.000 0.498 1055 P HA 0.133 nan 4.420 nan 0.000 0.271 1055 P C 0.015 177.300 177.300 -0.025 0.000 1.216 1055 P CA -0.246 62.835 63.100 -0.032 0.000 0.771 1055 P CB 1.104 32.838 31.700 0.057 0.000 0.864 1056 V N 4.849 124.743 119.914 -0.033 0.000 2.585 1056 V HA -0.068 4.053 4.120 0.001 0.000 0.296 1056 V C 1.039 177.195 176.094 0.103 0.000 1.035 1056 V CA 0.010 62.337 62.300 0.044 0.000 1.084 1056 V CB 0.322 32.201 31.823 0.094 0.000 0.953 1056 V HN 0.446 nan 8.190 nan 0.000 0.483 1057 L N 7.469 128.717 121.223 0.042 0.000 2.313 1057 L HA 0.453 4.794 4.340 0.001 0.000 0.282 1057 L C -0.370 176.525 176.870 0.040 0.000 1.092 1057 L CA 0.346 55.192 54.840 0.010 0.000 0.831 1057 L CB 0.991 42.994 42.059 -0.093 0.000 1.159 1057 L HN 0.454 nan 8.230 nan 0.000 0.442 1058 V N 5.338 125.276 119.914 0.039 0.000 2.448 1058 V HA 0.548 4.668 4.120 0.001 0.000 0.295 1058 V C -0.574 175.540 176.094 0.032 0.000 1.025 1058 V CA -0.519 61.753 62.300 -0.047 0.000 0.859 1058 V CB 1.181 32.932 31.823 -0.120 0.000 0.988 1058 V HN 1.014 nan 8.190 nan 0.000 0.431 1059 H N 2.382 121.410 119.070 -0.071 0.000 3.008 1059 H HA 0.866 5.422 4.556 0.001 0.000 0.354 1059 H C -0.182 175.116 175.328 -0.051 0.000 1.252 1059 H CA -0.252 55.762 56.048 -0.056 0.000 1.117 1059 H CB 1.605 31.335 29.762 -0.052 0.000 1.857 1059 H HN 0.750 nan 8.280 nan 0.000 0.547 1060 C N -0.458 118.858 119.300 0.027 0.000 4.405 1060 C HA 0.648 5.108 4.460 0.001 0.000 0.246 1060 C C 1.875 176.974 174.990 0.182 0.000 4.244 1060 C CA 0.276 59.282 59.018 -0.019 0.000 1.736 1060 C CB 0.891 28.557 27.740 -0.124 0.000 5.064 1060 C HN 0.874 nan 8.230 nan 0.000 0.503 1061 S N 0.845 116.614 115.700 0.116 0.000 2.309 1061 S HA 0.120 4.591 4.470 0.001 0.000 0.206 1061 S C 2.082 176.801 174.600 0.199 0.000 1.028 1061 S CA 1.787 60.089 58.200 0.170 0.000 0.972 1061 S CB -1.078 62.244 63.200 0.203 0.000 0.961 1061 S HN 1.286 nan 8.310 nan 0.000 0.449 1062 A N -0.115 122.877 122.820 0.287 0.000 1.972 1062 A HA 0.308 4.629 4.320 0.001 0.000 0.219 1062 A C 1.817 179.487 177.584 0.142 0.000 1.169 1062 A CA 1.592 53.811 52.037 0.303 0.000 0.635 1062 A CB -1.400 17.732 19.000 0.219 0.000 0.810 1062 A HN 1.688 nan 8.150 nan 0.000 0.446 1063 G N -2.091 106.761 108.800 0.087 0.000 2.132 1063 G HA2 -0.177 3.783 3.960 0.001 0.000 0.228 1063 G HA3 -0.177 3.783 3.960 0.001 0.000 0.228 1063 G C 0.819 175.738 174.900 0.033 0.000 1.000 1063 G CA 0.899 46.032 45.100 0.055 0.000 0.693 1063 G HN 1.629 nan 8.290 nan 0.000 0.515 1064 V N -3.444 116.491 119.914 0.034 0.000 3.054 1064 V HA 0.658 4.778 4.120 0.001 0.000 0.227 1064 V C 2.419 178.536 176.094 0.039 0.000 1.252 1064 V CA 1.591 63.922 62.300 0.051 0.000 1.279 1064 V CB -0.830 31.057 31.823 0.108 0.000 1.118 1064 V HN 0.873 nan 8.190 nan 0.000 0.504 1065 G N 0.875 109.676 108.800 0.002 0.000 2.637 1065 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 1065 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 1065 G C 1.638 176.488 174.900 -0.083 0.000 1.289 1065 G CA 1.074 46.165 45.100 -0.015 0.000 0.816 1065 G HN 0.481 nan 8.290 nan 0.000 0.580 1066 R N -0.346 120.000 120.500 -0.257 0.000 2.115 1066 R HA 0.012 4.352 4.340 0.001 0.000 0.230 1066 R C 2.837 178.997 176.300 -0.234 0.000 1.111 1066 R CA 1.444 57.241 56.100 -0.505 0.000 0.976 1066 R CB -0.524 29.190 30.300 -0.976 0.000 0.870 1066 R HN 0.303 nan 8.270 nan 0.000 0.445 1067 T N -0.166 114.309 114.554 -0.132 0.000 2.746 1067 T HA -0.104 4.247 4.350 0.001 0.000 0.267 1067 T C 1.878 176.591 174.700 0.023 0.000 1.039 1067 T CA 1.549 63.619 62.100 -0.050 0.000 1.142 1067 T CB -0.371 68.473 68.868 -0.041 0.000 0.866 1067 T HN 0.546 nan 8.240 nan 0.000 0.444 1068 G N 1.132 109.954 108.800 0.037 0.000 2.408 1068 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 1068 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 1068 G C 1.848 176.825 174.900 0.128 0.000 1.150 1068 G CA 1.627 46.775 45.100 0.080 0.000 0.776 1068 G HN 0.593 nan 8.290 nan 0.000 0.542 1069 T N -1.343 113.297 114.554 0.142 0.000 2.652 1069 T HA -0.282 4.069 4.350 0.001 0.000 0.267 1069 T C 2.142 176.958 174.700 0.193 0.000 1.039 1069 T CA 1.642 63.865 62.100 0.205 0.000 1.153 1069 T CB -0.643 68.411 68.868 0.311 0.000 0.863 1069 T HN 0.304 nan 8.240 nan 0.000 0.428 1070 Y N 1.753 122.101 120.300 0.080 0.000 2.139 1070 Y HA -0.140 4.411 4.550 0.001 0.000 0.282 1070 Y C 2.131 178.011 175.900 -0.033 0.000 1.179 1070 Y CA 1.592 59.726 58.100 0.056 0.000 1.161 1070 Y CB -0.493 37.988 38.460 0.036 0.000 0.970 1070 Y HN 0.305 nan 8.280 nan 0.000 0.511 1071 I N -1.385 119.229 120.570 0.073 0.000 2.163 1071 I HA -0.293 3.878 4.170 0.001 0.000 0.240 1071 I C 2.261 178.407 176.117 0.048 0.000 1.081 1071 I CA 1.232 62.461 61.300 -0.118 0.000 1.353 1071 I CB -0.540 37.341 38.000 -0.199 0.000 1.054 1071 I HN 0.065 nan 8.210 nan 0.000 0.407 1072 V N 1.500 121.516 119.914 0.170 0.000 2.287 1072 V HA -0.283 3.837 4.120 0.001 0.000 0.248 1072 V C 2.376 178.445 176.094 -0.041 0.000 1.053 1072 V CA 2.360 64.796 62.300 0.226 0.000 1.027 1072 V CB -0.594 31.383 31.823 0.257 0.000 0.646 1072 V HN 0.538 nan 8.190 nan 0.000 0.447 1073 I N 0.106 120.620 120.570 -0.094 0.000 2.353 1073 I HA -0.150 4.020 4.170 0.001 0.000 0.248 1073 I C 2.109 178.075 176.117 -0.251 0.000 1.119 1073 I CA 2.307 63.498 61.300 -0.183 0.000 1.417 1073 I CB -0.580 37.326 38.000 -0.157 0.000 1.078 1073 I HN 0.329 nan 8.210 nan 0.000 0.421 1074 D N 1.264 121.471 120.400 -0.320 0.000 2.104 1074 D HA -0.132 4.508 4.640 0.001 0.000 0.194 1074 D C 1.313 177.501 176.300 -0.187 0.000 0.994 1074 D CA 1.387 55.203 54.000 -0.307 0.000 0.830 1074 D CB -0.197 40.326 40.800 -0.461 0.000 0.959 1074 D HN 0.538 nan 8.370 nan 0.000 0.452 1078 Q N 1.028 120.644 119.800 -0.306 0.000 2.020 1078 Q HA -0.258 4.083 4.340 0.001 0.000 0.202 1078 Q C 1.770 177.381 176.000 -0.649 0.000 0.982 1078 Q CA 2.281 57.891 55.803 -0.323 0.000 0.838 1078 Q CB -0.224 28.434 28.738 -0.133 0.000 0.899 1078 Q HN 0.495 nan 8.270 nan 0.000 0.423 1079 Q N 0.444 119.607 119.800 -1.062 0.000 2.062 1079 Q HA -0.194 4.146 4.340 0.001 0.000 0.209 1079 Q C 2.121 177.799 176.000 -0.536 0.000 0.996 1079 Q CA 2.242 57.370 55.803 -1.125 0.000 0.859 1079 Q CB -0.209 27.997 28.738 -0.887 0.000 0.920 1079 Q HN 0.548 nan 8.270 nan 0.000 0.415 1080 I N -1.761 118.572 120.570 -0.395 0.000 2.315 1080 I HA -0.203 3.967 4.170 0.001 0.000 0.248 1080 I C 1.852 177.856 176.117 -0.189 0.000 1.117 1080 I CA 1.562 62.708 61.300 -0.257 0.000 1.404 1080 I CB -0.876 36.995 38.000 -0.216 0.000 1.071 1080 I HN 0.163 nan 8.210 nan 0.000 0.419 1081 K N 0.839 121.124 120.400 -0.190 0.000 2.211 1081 K HA -0.230 4.090 4.320 0.001 0.000 0.204 1081 K C 1.847 178.387 176.600 -0.101 0.000 1.047 1081 K CA 2.089 58.299 56.287 -0.128 0.000 0.935 1081 K CB -0.102 32.331 32.500 -0.112 0.000 0.728 1081 K HN 0.579 nan 8.250 nan 0.000 0.452 1082 D N -0.237 120.086 120.400 -0.129 0.000 2.490 1082 D HA -0.039 4.602 4.640 0.001 0.000 0.244 1082 D C 1.475 177.756 176.300 -0.031 0.000 0.979 1082 D CA 1.049 55.022 54.000 -0.045 0.000 0.924 1082 D CB 0.237 41.067 40.800 0.050 0.000 1.075 1082 D HN -0.080 nan 8.370 nan 0.000 0.488 1083 K N -0.633 119.724 120.400 -0.072 0.000 2.335 1083 K HA 0.191 4.511 4.320 0.001 0.000 0.195 1083 K C 0.059 176.622 176.600 -0.061 0.000 1.058 1083 K CA 0.475 56.737 56.287 -0.041 0.000 0.988 1083 K CB 0.579 33.063 32.500 -0.027 0.000 0.880 1083 K HN -0.041 nan 8.250 nan 0.000 0.513 1084 S N 0.804 116.447 115.700 -0.096 0.000 3.748 1084 S HA -0.131 4.339 4.470 0.001 0.000 0.329 1084 S C -0.455 174.096 174.600 -0.083 0.000 1.104 1084 S CA 0.878 59.029 58.200 -0.083 0.000 0.954 1084 S CB -1.497 61.674 63.200 -0.048 0.000 0.910 1084 S HN 0.628 nan 8.310 nan 0.000 0.494 1085 T N -2.484 111.994 114.554 -0.127 0.000 2.841 1085 T HA 0.843 5.193 4.350 0.001 0.000 0.296 1085 T C -0.521 174.045 174.700 -0.223 0.000 1.166 1085 T CA -0.394 61.630 62.100 -0.128 0.000 1.007 1085 T CB 2.248 71.064 68.868 -0.087 0.000 1.253 1085 T HN 0.513 nan 8.240 nan 0.000 0.511 1086 V N 0.733 120.499 119.914 -0.246 0.000 3.049 1086 V HA 0.689 4.810 4.120 0.001 0.000 0.309 1086 V C -0.388 175.563 176.094 -0.238 0.000 1.148 1086 V CA -1.005 61.060 62.300 -0.392 0.000 0.990 1086 V CB 2.093 33.435 31.823 -0.800 0.000 1.039 1086 V HN 1.143 nan 8.190 nan 0.000 0.430 1087 N N 0.858 119.439 118.700 -0.198 0.000 2.605 1087 N HA 0.129 4.869 4.740 0.001 0.000 0.265 1087 N C 0.700 176.253 175.510 0.071 0.000 1.625 1087 N CA 0.040 53.073 53.050 -0.028 0.000 0.862 1087 N CB 1.162 39.666 38.487 0.028 0.000 1.415 1087 N HN 0.440 nan 8.380 nan 0.000 0.513 1088 V N 0.750 120.683 119.914 0.031 0.000 2.233 1088 V HA -0.334 3.786 4.120 0.001 0.000 0.256 1088 V C 2.380 178.681 176.094 0.345 0.000 1.069 1088 V CA 1.943 64.335 62.300 0.153 0.000 1.054 1088 V CB -0.539 31.291 31.823 0.011 0.000 0.664 1088 V HN 0.478 nan 8.190 nan 0.000 0.453 1089 L N 1.065 122.519 121.223 0.385 0.000 2.083 1089 L HA -0.011 4.330 4.340 0.001 0.000 0.209 1089 L C 2.286 179.317 176.870 0.269 0.000 1.083 1089 L CA 2.428 57.498 54.840 0.383 0.000 0.752 1089 L CB -1.468 40.808 42.059 0.362 0.000 0.899 1089 L HN 0.306 nan 8.230 nan 0.000 0.433 1090 G N -1.414 107.525 108.800 0.232 0.000 2.414 1090 G HA2 -0.324 3.637 3.960 0.001 0.000 0.215 1090 G HA3 -0.324 3.637 3.960 0.001 0.000 0.215 1090 G C 1.634 176.682 174.900 0.247 0.000 1.188 1090 G CA 0.743 45.961 45.100 0.196 0.000 0.783 1090 G HN 0.456 nan 8.290 nan 0.000 0.537 1091 F N 0.908 120.935 119.950 0.127 0.000 2.126 1091 F HA 0.013 4.541 4.527 0.001 0.000 0.299 1091 F C 2.360 178.285 175.800 0.207 0.000 1.096 1091 F CA 1.200 59.291 58.000 0.151 0.000 1.255 1091 F CB -0.082 38.979 39.000 0.102 0.000 0.997 1091 F HN 0.068 nan 8.300 nan 0.000 0.479 1092 L N 0.208 121.580 121.223 0.247 0.000 2.042 1092 L HA -0.287 4.054 4.340 0.001 0.000 0.210 1092 L C 2.365 179.270 176.870 0.058 0.000 1.076 1092 L CA 1.805 56.735 54.840 0.150 0.000 0.749 1092 L CB -0.444 41.800 42.059 0.308 0.000 0.893 1092 L HN 0.176 nan 8.230 nan 0.000 0.432 1093 K N -1.270 119.190 120.400 0.099 0.000 2.002 1093 K HA -0.271 4.050 4.320 0.001 0.000 0.209 1093 K C 1.993 178.612 176.600 0.030 0.000 1.048 1093 K CA 1.729 58.053 56.287 0.060 0.000 0.930 1093 K CB -0.344 32.204 32.500 0.081 0.000 0.714 1093 K HN 0.359 nan 8.250 nan 0.000 0.438 1094 H N 1.360 120.400 119.070 -0.049 0.000 2.252 1094 H HA -0.191 4.366 4.556 0.001 0.000 0.292 1094 H C 1.854 177.111 175.328 -0.119 0.000 1.082 1094 H CA 2.693 58.694 56.048 -0.079 0.000 1.229 1094 H CB -0.357 29.352 29.762 -0.089 0.000 1.353 1094 H HN 0.309 nan 8.280 nan 0.000 0.488 1095 I N -1.635 118.767 120.570 -0.280 0.000 2.361 1095 I HA -0.179 3.991 4.170 0.001 0.000 0.251 1095 I C 1.868 177.911 176.117 -0.124 0.000 1.133 1095 I CA 1.274 62.401 61.300 -0.289 0.000 1.413 1095 I CB -0.423 37.375 38.000 -0.337 0.000 1.073 1095 I HN 0.109 nan 8.210 nan 0.000 0.424 1096 R N 0.974 121.435 120.500 -0.065 0.000 2.417 1096 R HA -0.097 4.243 4.340 0.001 0.000 0.220 1096 R C 1.716 178.056 176.300 0.067 0.000 1.128 1096 R CA 1.277 57.380 56.100 0.006 0.000 1.048 1096 R CB -1.019 29.278 30.300 -0.005 0.000 0.835 1096 R HN 0.499 nan 8.270 nan 0.000 0.483 1097 T N -0.076 114.477 114.554 -0.002 0.000 3.037 1097 T HA 0.059 4.409 4.350 0.001 0.000 0.252 1097 T C 1.486 176.342 174.700 0.261 0.000 1.073 1097 T CA 0.477 62.581 62.100 0.007 0.000 1.091 1097 T CB 0.403 69.183 68.868 -0.146 0.000 0.935 1097 T HN 0.346 nan 8.240 nan 0.000 0.488 1098 Q N -0.130 119.799 119.800 0.216 0.000 2.402 1098 Q HA 0.317 4.657 4.340 0.001 0.000 0.231 1098 Q C 0.950 177.054 176.000 0.173 0.000 0.888 1098 Q CA 0.164 56.113 55.803 0.242 0.000 0.938 1098 Q CB 1.135 29.908 28.738 0.059 0.000 1.086 1098 Q HN 0.110 nan 8.270 nan 0.000 0.543 1099 R N 1.528 122.062 120.500 0.057 0.000 2.604 1099 R HA 0.179 4.519 4.340 0.001 0.000 0.270 1099 R C -1.540 174.624 176.300 -0.226 0.000 1.052 1099 R CA -0.479 55.490 56.100 -0.217 0.000 0.902 1099 R CB 1.255 31.470 30.300 -0.143 0.000 1.233 1099 R HN 0.237 nan 8.270 nan 0.000 0.455 1100 N N 2.939 121.298 118.700 -0.567 0.000 2.412 1100 N HA -0.050 4.691 4.740 0.001 0.000 0.258 1100 N C -0.704 174.745 175.510 -0.101 0.000 1.236 1100 N CA -0.080 52.725 53.050 -0.409 0.000 0.882 1100 N CB 0.228 38.352 38.487 -0.606 0.000 1.066 1100 N HN 0.731 nan 8.380 nan 0.000 0.465 1101 Y N -1.545 118.759 120.300 0.007 0.000 4.929 1101 Y HA -0.250 4.300 4.550 0.000 0.000 0.253 1101 Y C 0.234 176.160 175.900 0.044 0.000 0.946 1101 Y CA -0.063 58.045 58.100 0.015 0.000 1.905 1101 Y CB -2.107 36.353 38.460 -0.000 0.000 1.400 1101 Y HN 0.557 nan 8.280 nan 0.000 0.531 1102 L N 0.954 122.269 121.223 0.154 0.000 2.678 1102 L HA 0.038 4.378 4.340 0.001 0.000 0.285 1102 L C 0.961 177.951 176.870 0.199 0.000 1.233 1102 L CA 0.800 55.717 54.840 0.128 0.000 0.920 1102 L CB -0.056 42.047 42.059 0.074 0.000 1.176 1102 L HN 0.080 nan 8.230 nan 0.000 0.495 1103 V N 2.876 122.913 119.914 0.205 0.000 4.923 1103 V HA -0.267 3.854 4.120 0.001 0.000 0.378 1103 V C 1.062 177.390 176.094 0.389 0.000 0.678 1103 V CA 1.083 63.553 62.300 0.282 0.000 1.503 1103 V CB -1.164 30.884 31.823 0.374 0.000 1.812 1103 V HN 1.060 nan 8.190 nan 0.000 0.469 1104 Q N 1.454 121.419 119.800 0.275 0.000 2.389 1104 Q HA 0.031 4.372 4.340 0.001 0.000 0.204 1104 Q C 1.028 177.265 176.000 0.395 0.000 0.944 1104 Q CA 1.342 57.310 55.803 0.275 0.000 0.908 1104 Q CB 0.513 29.300 28.738 0.082 0.000 1.002 1104 Q HN 1.069 nan 8.270 nan 0.000 0.493 1105 T N -4.220 110.489 114.554 0.258 0.000 2.900 1105 T HA 0.243 4.593 4.350 0.001 0.000 0.295 1105 T C 0.448 174.763 174.700 -0.641 0.000 1.044 1105 T CA -0.786 61.373 62.100 0.098 0.000 0.995 1105 T CB 1.750 70.639 68.868 0.036 0.000 1.072 1105 T HN 0.126 nan 8.240 nan 0.000 0.473 1106 E N 1.031 120.743 120.200 -0.813 0.000 2.149 1106 E HA -0.339 4.011 4.350 0.001 0.000 0.215 1106 E C 1.616 178.004 176.600 -0.353 0.000 1.055 1106 E CA 2.530 58.528 56.400 -0.669 0.000 0.870 1106 E CB -0.101 29.533 29.700 -0.110 0.000 0.764 1106 E HN 0.875 nan 8.360 nan 0.000 0.463 1107 E N -0.197 119.896 120.200 -0.179 0.000 2.160 1107 E HA -0.233 4.117 4.350 0.001 0.000 0.195 1107 E C 2.226 178.799 176.600 -0.044 0.000 0.991 1107 E CA 1.250 57.591 56.400 -0.099 0.000 0.810 1107 E CB -0.056 29.619 29.700 -0.041 0.000 0.742 1107 E HN 0.371 nan 8.360 nan 0.000 0.466 1108 Q N -0.610 119.176 119.800 -0.023 0.000 2.137 1108 Q HA -0.147 4.194 4.340 0.001 0.000 0.198 1108 Q C 1.834 177.911 176.000 0.129 0.000 0.960 1108 Q CA 0.996 56.873 55.803 0.124 0.000 0.847 1108 Q CB -0.123 28.700 28.738 0.142 0.000 0.915 1108 Q HN 0.340 nan 8.270 nan 0.000 0.448 1109 Y N 1.202 121.386 120.300 -0.193 0.000 2.200 1109 Y HA -0.200 4.350 4.550 0.001 0.000 0.290 1109 Y C 1.785 177.649 175.900 -0.061 0.000 1.137 1109 Y CA 1.309 59.328 58.100 -0.135 0.000 1.163 1109 Y CB -0.104 38.114 38.460 -0.403 0.000 0.988 1109 Y HN -0.004 nan 8.280 nan 0.000 0.518 1110 I N -1.042 119.311 120.570 -0.361 0.000 2.226 1110 I HA -0.295 3.875 4.170 0.001 0.000 0.245 1110 I C 2.165 178.112 176.117 -0.283 0.000 1.100 1110 I CA 1.423 62.259 61.300 -0.773 0.000 1.374 1110 I CB -0.600 36.845 38.000 -0.924 0.000 1.057 1110 I HN 0.196 nan 8.210 nan 0.000 0.413 1111 F N 1.620 121.441 119.950 -0.214 0.000 2.161 1111 F HA -0.231 4.296 4.527 0.001 0.000 0.300 1111 F C 2.275 178.032 175.800 -0.071 0.000 1.089 1111 F CA 1.519 59.456 58.000 -0.106 0.000 1.282 1111 F CB -0.298 38.663 39.000 -0.065 0.000 1.010 1111 F HN -0.065 nan 8.300 nan 0.000 0.485 1112 I N -0.429 120.086 120.570 -0.093 0.000 2.151 1112 I HA -0.406 3.765 4.170 0.001 0.000 0.243 1112 I C 2.247 178.190 176.117 -0.291 0.000 1.080 1112 I CA 1.946 63.111 61.300 -0.224 0.000 1.339 1112 I CB -0.797 37.059 38.000 -0.240 0.000 1.039 1112 I HN 0.171 nan 8.210 nan 0.000 0.409 1113 H N 0.033 118.990 119.070 -0.188 0.000 2.423 1113 H HA -0.135 4.421 4.556 0.001 0.000 0.297 1113 H C 1.877 177.187 175.328 -0.029 0.000 1.075 1113 H CA 1.366 57.412 56.048 -0.003 0.000 1.342 1113 H CB -0.246 29.556 29.762 0.066 0.000 1.395 1113 H HN 0.258 nan 8.280 nan 0.000 0.530 1114 D N 0.097 120.468 120.400 -0.049 0.000 2.117 1114 D HA -0.099 4.541 4.640 0.001 0.000 0.197 1114 D C 2.246 178.408 176.300 -0.230 0.000 0.987 1114 D CA 1.236 55.167 54.000 -0.116 0.000 0.829 1114 D CB -0.316 40.351 40.800 -0.221 0.000 0.961 1114 D HN 0.419 nan 8.370 nan 0.000 0.460 1115 A N 0.430 122.987 122.820 -0.438 0.000 1.873 1115 A HA -0.094 4.226 4.320 0.001 0.000 0.215 1115 A C 2.371 179.851 177.584 -0.173 0.000 1.186 1115 A CA 0.835 52.647 52.037 -0.375 0.000 0.616 1115 A CB -0.803 17.895 19.000 -0.504 0.000 0.823 1115 A HN 0.201 nan 8.150 nan 0.000 0.442 1116 L N -0.994 120.156 121.223 -0.121 0.000 2.013 1116 L HA -0.218 4.122 4.340 0.001 0.000 0.212 1116 L C 2.639 179.550 176.870 0.068 0.000 1.073 1116 L CA 1.607 56.431 54.840 -0.027 0.000 0.753 1116 L CB -0.684 41.386 42.059 0.019 0.000 0.890 1116 L HN 0.502 nan 8.230 nan 0.000 0.432 1117 L N 0.225 121.518 121.223 0.117 0.000 2.017 1117 L HA -0.225 4.115 4.340 0.001 0.000 0.208 1117 L C 2.401 179.286 176.870 0.024 0.000 1.073 1117 L CA 1.794 56.690 54.840 0.093 0.000 0.745 1117 L CB -0.547 41.549 42.059 0.063 0.000 0.894 1117 L HN 0.141 nan 8.230 nan 0.000 0.432 1118 E N -0.197 119.995 120.200 -0.012 0.000 2.108 1118 E HA -0.295 4.055 4.350 0.001 0.000 0.203 1118 E C 2.102 178.692 176.600 -0.018 0.000 1.022 1118 E CA 2.074 58.462 56.400 -0.021 0.000 0.823 1118 E CB -0.470 29.204 29.700 -0.042 0.000 0.744 1118 E HN 0.647 nan 8.360 nan 0.000 0.456 1119 A N 0.123 122.925 122.820 -0.030 0.000 1.898 1119 A HA -0.127 4.194 4.320 0.001 0.000 0.216 1119 A C 2.275 179.844 177.584 -0.024 0.000 1.181 1119 A CA 1.556 53.571 52.037 -0.037 0.000 0.620 1119 A CB -0.765 18.196 19.000 -0.065 0.000 0.819 1119 A HN 0.473 nan 8.150 nan 0.000 0.442 1120 I N -1.831 118.737 120.570 -0.003 0.000 2.394 1120 I HA -0.090 4.081 4.170 0.001 0.000 0.251 1120 I C 1.756 177.876 176.117 0.006 0.000 1.136 1120 I CA 1.431 62.734 61.300 0.005 0.000 1.425 1120 I CB -0.207 37.819 38.000 0.044 0.000 1.079 1120 I HN 0.203 nan 8.210 nan 0.000 0.425 1121 L N 0.907 122.134 121.223 0.007 0.000 2.395 1121 L HA 0.220 4.560 4.340 0.001 0.000 0.218 1121 L C 1.764 178.632 176.870 -0.003 0.000 1.130 1121 L CA 0.277 55.119 54.840 0.003 0.000 0.826 1121 L CB -0.999 41.061 42.059 0.002 0.000 0.941 1121 L HN 0.476 nan 8.230 nan 0.000 0.451 1122 G N 0.000 108.796 108.800 -0.006 0.000 5.446 1122 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 1122 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1122 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 1122 G HN 0.000 nan 8.290 nan 0.000 0.925