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 2qu6_1_B DATA FIRST_RESID 822 DATA SEQUENCE YDASKWEFPR DRLKLGKPLG RXXXXQVIEA DAFGIDKTAT CRTVAVKMLK DATA SEQUENCE EGATHSEHRA LMSELKILIH IGHHLNVVNL LGACTKPGGP LMVITEFCKF DATA SEQUENCE GNLSTYLRSK RNEFVPXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXFLT LEHLICYSFQ VAKGMEFLAS DATA SEQUENCE RKCIHRDLAA RNILLSEKNV VKICDFXXXX XXXXXXXXXX XXXXXLPLKW DATA SEQUENCE MAPETIFDRV YTIQSDVWSF GVLLWEIFSL GASPYPGVKI DEEFCRRLKE DATA SEQUENCE GTRMRAPDYT TPEMYQTMLD CWHGEPSQRP TFSELVEHLG NLLQ 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 822 Y HA 0.000 nan 4.550 nan 0.000 0.201 822 Y C 0.000 175.987 175.900 0.145 0.000 1.272 822 Y CA 0.000 58.159 58.100 0.099 0.000 1.940 822 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 823 D N 5.056 125.363 120.400 -0.155 0.000 2.545 823 D HA 0.279 4.920 4.640 0.001 0.000 0.227 823 D C 1.261 177.346 176.300 -0.360 0.000 1.150 823 D CA 0.930 54.842 54.000 -0.147 0.000 1.046 823 D CB 0.655 41.445 40.800 -0.017 0.000 1.098 823 D HN 0.737 nan 8.370 nan 0.000 0.502 824 A N 2.331 124.875 122.820 -0.460 0.000 1.986 824 A HA -0.222 4.098 4.320 0.001 0.000 0.220 824 A C 2.250 179.749 177.584 -0.141 0.000 1.171 824 A CA 1.725 53.566 52.037 -0.327 0.000 0.640 824 A CB -0.357 18.664 19.000 0.035 0.000 0.811 824 A HN 0.492 nan 8.150 nan 0.000 0.451 825 S N -0.997 114.627 115.700 -0.127 0.000 2.419 825 S HA -0.175 4.295 4.470 0.001 0.000 0.235 825 S C 1.926 176.425 174.600 -0.169 0.000 1.019 825 S CA 1.950 60.086 58.200 -0.107 0.000 0.982 825 S CB -0.217 62.928 63.200 -0.092 0.000 0.789 825 S HN 0.697 nan 8.310 nan 0.000 0.490 826 K N -1.892 118.343 120.400 -0.275 0.000 2.370 826 K HA 0.123 4.444 4.320 0.001 0.000 0.194 826 K C 1.045 177.266 176.600 -0.632 0.000 1.070 826 K CA 0.103 56.095 56.287 -0.491 0.000 0.998 826 K CB 0.096 32.199 32.500 -0.662 0.000 0.911 826 K HN 0.476 nan 8.250 nan 0.000 0.533 827 W N 1.181 122.391 121.300 -0.150 0.000 2.871 827 W HA 0.227 4.886 4.660 -0.001 0.000 0.267 827 W C 0.099 176.663 176.519 0.075 0.000 1.180 827 W CA -0.645 56.662 57.345 -0.063 0.000 1.463 827 W CB 0.550 29.949 29.460 -0.101 0.000 0.966 827 W HN -0.064 nan 8.180 nan 0.000 0.605 828 E N 1.441 121.804 120.200 0.271 0.000 2.376 828 E HA 0.083 4.433 4.350 0.001 0.000 0.266 828 E C -1.208 175.567 176.600 0.292 0.000 1.009 828 E CA -0.017 56.573 56.400 0.317 0.000 0.902 828 E CB 0.113 29.963 29.700 0.249 0.000 0.972 828 E HN -0.072 nan 8.360 nan 0.000 0.439 829 F N 5.986 126.007 119.950 0.119 0.000 2.493 829 F HA 0.490 5.019 4.527 0.003 0.000 0.329 829 F C -2.284 173.549 175.800 0.055 0.000 1.126 829 F CA -2.847 55.192 58.000 0.065 0.000 0.937 829 F CB 1.520 40.562 39.000 0.070 0.000 1.146 829 F HN 0.405 nan 8.300 nan 0.000 0.442 830 P HA 0.126 nan 4.420 nan 0.000 0.261 830 P C 0.302 177.360 177.300 -0.403 0.000 1.183 830 P CA 0.272 63.119 63.100 -0.421 0.000 0.761 830 P CB 0.541 31.978 31.700 -0.438 0.000 0.785 831 R N 2.113 122.526 120.500 -0.145 0.000 2.193 831 R HA -0.115 4.225 4.340 0.001 0.000 0.229 831 R C 0.867 177.133 176.300 -0.057 0.000 1.110 831 R CA 1.092 57.161 56.100 -0.052 0.000 0.988 831 R CB -0.200 30.099 30.300 -0.002 0.000 0.871 831 R HN 0.527 nan 8.270 nan 0.000 0.458 832 D N 0.428 120.772 120.400 -0.094 0.000 2.224 832 D HA -0.081 4.559 4.640 0.001 0.000 0.205 832 D C 1.240 177.528 176.300 -0.020 0.000 0.965 832 D CA 0.995 54.967 54.000 -0.045 0.000 0.852 832 D CB 0.037 40.815 40.800 -0.038 0.000 0.947 832 D HN 0.172 nan 8.370 nan 0.000 0.494 833 R N -0.213 120.214 120.500 -0.123 0.000 2.335 833 R HA 0.178 4.518 4.340 0.001 0.000 0.223 833 R C -0.140 176.294 176.300 0.224 0.000 0.940 833 R CA -0.194 55.919 56.100 0.022 0.000 1.086 833 R CB 0.311 30.451 30.300 -0.266 0.000 1.073 833 R HN -0.011 nan 8.270 nan 0.000 0.504 834 L N 0.844 122.168 121.223 0.168 0.000 2.356 834 L HA 0.318 4.658 4.340 0.001 0.000 0.277 834 L C -0.981 175.967 176.870 0.130 0.000 0.996 834 L CA -0.566 54.422 54.840 0.248 0.000 0.822 834 L CB 1.625 43.856 42.059 0.287 0.000 1.256 834 L HN -0.205 nan 8.230 nan 0.000 0.413 835 K N 6.196 126.661 120.400 0.108 0.000 2.464 835 K HA 0.466 4.786 4.320 0.001 0.000 0.252 835 K C -1.119 175.506 176.600 0.041 0.000 1.000 835 K CA -0.573 55.750 56.287 0.059 0.000 0.951 835 K CB 0.650 33.175 32.500 0.042 0.000 1.183 835 K HN 0.677 nan 8.250 nan 0.000 0.445 836 L N 3.080 124.326 121.223 0.038 0.000 2.485 836 L HA 0.171 4.512 4.340 0.001 0.000 0.275 836 L C 1.059 177.936 176.870 0.011 0.000 1.207 836 L CA 0.076 54.933 54.840 0.028 0.000 0.855 836 L CB 0.557 42.636 42.059 0.032 0.000 1.114 836 L HN 0.839 nan 8.230 nan 0.000 0.485 837 G N 2.407 111.209 108.800 0.003 0.000 3.175 837 G HA2 0.287 4.247 3.960 0.001 0.000 0.153 837 G HA3 0.287 4.247 3.960 0.001 0.000 0.153 837 G C -0.815 174.087 174.900 0.004 0.000 1.216 837 G CA -0.431 44.665 45.100 -0.008 0.000 0.943 837 G HN 0.526 nan 8.290 nan 0.000 0.611 838 K N 0.811 121.212 120.400 0.002 0.000 2.126 838 K HA 0.372 4.692 4.320 0.001 0.000 0.257 838 K C -2.753 173.868 176.600 0.034 0.000 1.007 838 K CA -1.227 55.069 56.287 0.016 0.000 0.928 838 K CB 1.405 33.913 32.500 0.013 0.000 1.013 838 K HN -0.007 nan 8.250 nan 0.000 0.473 839 P HA 0.078 nan 4.420 nan 0.000 0.268 839 P C -0.015 177.326 177.300 0.069 0.000 1.204 839 P CA 0.018 63.149 63.100 0.053 0.000 0.768 839 P CB 0.468 32.191 31.700 0.038 0.000 0.842 840 L N 1.599 122.883 121.223 0.102 0.000 2.609 840 L HA 0.430 4.770 4.340 0.001 0.000 0.230 840 L C 0.980 177.896 176.870 0.077 0.000 1.087 840 L CA 0.230 55.148 54.840 0.131 0.000 0.874 840 L CB 0.182 42.380 42.059 0.231 0.000 1.114 840 L HN 0.558 nan 8.230 nan 0.000 0.488 841 G N -0.105 108.736 108.800 0.069 0.000 2.429 841 G HA2 0.438 4.399 3.960 0.001 0.000 0.300 841 G HA3 0.438 4.399 3.960 0.001 0.000 0.300 841 G C -1.824 173.102 174.900 0.042 0.000 1.598 841 G CA -0.557 44.543 45.100 -0.000 0.000 0.863 841 G HN -0.101 nan 8.290 nan 0.000 0.614 848 V N 5.466 125.448 119.914 0.112 0.000 2.384 848 V HA 0.576 4.697 4.120 0.001 0.000 0.287 848 V C -0.242 175.925 176.094 0.122 0.000 1.020 848 V CA -0.504 61.875 62.300 0.132 0.000 0.850 848 V CB 1.396 33.361 31.823 0.236 0.000 0.987 848 V HN 0.588 nan 8.190 nan 0.000 0.436 849 I N 3.231 123.858 120.570 0.096 0.000 2.846 849 I HA 0.523 4.694 4.170 0.001 0.000 0.307 849 I C 0.110 176.276 176.117 0.083 0.000 1.053 849 I CA -0.848 60.501 61.300 0.082 0.000 1.050 849 I CB 2.071 40.105 38.000 0.055 0.000 1.239 849 I HN 0.669 nan 8.210 nan 0.000 0.439 850 E N 2.370 122.604 120.200 0.058 0.000 2.277 850 E HA 0.714 5.065 4.350 0.001 0.000 0.274 850 E C -1.187 175.392 176.600 -0.035 0.000 1.022 850 E CA -0.441 55.959 56.400 -0.000 0.000 0.853 850 E CB 1.753 31.418 29.700 -0.058 0.000 1.086 850 E HN 0.797 nan 8.360 nan 0.000 0.397 851 A N 3.662 126.441 122.820 -0.068 0.000 2.599 851 A HA 0.405 4.726 4.320 0.001 0.000 0.290 851 A C -1.707 175.847 177.584 -0.050 0.000 1.101 851 A CA -0.888 51.127 52.037 -0.035 0.000 0.674 851 A CB 1.561 20.575 19.000 0.023 0.000 1.277 851 A HN 0.647 nan 8.150 nan 0.000 0.419 852 D N 0.932 121.329 120.400 -0.006 0.000 2.233 852 D HA 0.602 5.242 4.640 0.001 0.000 0.240 852 D C -0.231 176.126 176.300 0.096 0.000 1.074 852 D CA 0.403 54.412 54.000 0.016 0.000 0.838 852 D CB 1.835 42.643 40.800 0.015 0.000 1.124 852 D HN 0.809 nan 8.370 nan 0.000 0.475 853 A N 2.244 125.129 122.820 0.109 0.000 2.318 853 A HA 0.516 4.837 4.320 0.001 0.000 0.324 853 A C -1.069 176.688 177.584 0.287 0.000 1.170 853 A CA -0.728 51.432 52.037 0.206 0.000 0.810 853 A CB 0.689 19.691 19.000 0.003 0.000 1.198 853 A HN 0.416 nan 8.150 nan 0.000 0.484 854 F N 2.953 123.063 119.950 0.267 0.000 2.361 854 F HA 0.533 5.060 4.527 -0.000 0.000 0.364 854 F C 1.014 176.971 175.800 0.263 0.000 1.120 854 F CA -0.304 57.808 58.000 0.188 0.000 1.102 854 F CB 0.728 39.799 39.000 0.117 0.000 1.183 854 F HN 1.255 nan 8.300 nan 0.000 0.476 855 G N 6.136 114.853 108.800 -0.138 0.000 2.246 855 G HA2 -0.336 3.624 3.960 0.001 0.000 0.273 855 G HA3 -0.336 3.624 3.960 0.001 0.000 0.273 855 G C 0.911 175.759 174.900 -0.085 0.000 1.055 855 G CA 0.492 45.423 45.100 -0.282 0.000 0.851 855 G HN 0.878 nan 8.290 nan 0.000 0.500 856 I N -0.129 120.367 120.570 -0.122 0.000 3.111 856 I HA 0.129 4.299 4.170 0.001 0.000 0.272 856 I C 1.082 177.079 176.117 -0.200 0.000 1.268 856 I CA 1.177 62.267 61.300 -0.351 0.000 1.467 856 I CB 0.056 37.666 38.000 -0.649 0.000 1.087 856 I HN 0.537 nan 8.210 nan 0.000 0.467 857 D N -1.943 118.382 120.400 -0.125 0.000 2.614 857 D HA 0.181 4.822 4.640 0.001 0.000 0.264 857 D C 0.432 176.683 176.300 -0.082 0.000 1.092 857 D CA -0.752 53.188 54.000 -0.101 0.000 1.071 857 D CB 0.627 41.378 40.800 -0.082 0.000 1.443 857 D HN -0.233 nan 8.370 nan 0.000 0.528 858 K N -1.084 119.270 120.400 -0.077 0.000 2.442 858 K HA -0.058 4.263 4.320 0.001 0.000 0.198 858 K C 1.440 178.013 176.600 -0.044 0.000 1.044 858 K CA 1.441 57.690 56.287 -0.064 0.000 0.948 858 K CB -0.374 32.086 32.500 -0.066 0.000 0.762 858 K HN 0.658 nan 8.250 nan 0.000 0.472 859 T N -2.064 112.469 114.554 -0.035 0.000 3.118 859 T HA 0.162 4.513 4.350 0.001 0.000 0.260 859 T C 1.129 175.830 174.700 0.002 0.000 1.139 859 T CA 0.401 62.492 62.100 -0.014 0.000 1.085 859 T CB -0.110 68.754 68.868 -0.006 0.000 0.934 859 T HN 0.181 nan 8.240 nan 0.000 0.518 860 A N 0.991 123.803 122.820 -0.013 0.000 2.799 860 A HA -0.154 4.166 4.320 0.001 0.000 0.287 860 A C 0.882 178.521 177.584 0.092 0.000 1.484 860 A CA 1.247 53.284 52.037 0.000 0.000 0.813 860 A CB -2.730 16.279 19.000 0.016 0.000 1.009 860 A HN 1.159 nan 8.150 nan 0.000 0.545 861 T N -3.403 111.199 114.554 0.081 0.000 2.892 861 T HA 0.610 4.961 4.350 0.001 0.000 0.280 861 T C 0.556 175.354 174.700 0.163 0.000 1.004 861 T CA -0.269 61.903 62.100 0.120 0.000 0.950 861 T CB 1.316 70.223 68.868 0.065 0.000 1.309 861 T HN 1.452 nan 8.240 nan 0.000 0.592 862 C N 0.747 120.127 119.300 0.133 0.000 2.365 862 C HA 0.806 5.266 4.460 0.001 0.000 0.351 862 C C 0.091 175.120 174.990 0.065 0.000 1.240 862 C CA -0.537 58.558 59.018 0.128 0.000 2.062 862 C CB -0.304 27.488 27.740 0.086 0.000 2.387 862 C HN 1.010 nan 8.230 nan 0.000 0.537 863 R N 3.326 123.857 120.500 0.051 0.000 2.604 863 R HA 0.425 4.765 4.340 0.001 0.000 0.281 863 R C -0.855 175.434 176.300 -0.018 0.000 1.020 863 R CA -0.234 55.874 56.100 0.012 0.000 0.899 863 R CB 1.659 31.959 30.300 0.000 0.000 1.205 863 R HN 0.786 nan 8.270 nan 0.000 0.450 864 T N 3.807 118.329 114.554 -0.053 0.000 2.814 864 T HA 0.342 4.693 4.350 0.001 0.000 0.297 864 T C -0.033 174.621 174.700 -0.076 0.000 0.956 864 T CA -0.328 61.675 62.100 -0.161 0.000 1.123 864 T CB 0.768 69.420 68.868 -0.361 0.000 0.902 864 T HN 0.412 nan 8.240 nan 0.000 0.528 865 V N 0.046 119.918 119.914 -0.071 0.000 3.141 865 V HA 1.013 5.134 4.120 0.001 0.000 0.312 865 V C -0.579 175.564 176.094 0.083 0.000 1.157 865 V CA -1.661 60.665 62.300 0.042 0.000 1.041 865 V CB 1.757 33.582 31.823 0.003 0.000 1.071 865 V HN 0.951 nan 8.190 nan 0.000 0.441 866 A N 1.500 124.406 122.820 0.144 0.000 2.318 866 A HA 0.856 5.176 4.320 0.001 0.000 0.324 866 A C -0.660 176.965 177.584 0.069 0.000 1.170 866 A CA -0.639 51.487 52.037 0.149 0.000 0.810 866 A CB 1.300 20.403 19.000 0.170 0.000 1.198 866 A HN 1.398 nan 8.150 nan 0.000 0.484 867 V N 2.958 122.910 119.914 0.064 0.000 2.409 867 V HA 0.417 4.537 4.120 0.001 0.000 0.291 867 V C 0.103 176.219 176.094 0.037 0.000 1.020 867 V CA -0.708 61.618 62.300 0.043 0.000 0.848 867 V CB 1.495 33.349 31.823 0.052 0.000 0.990 867 V HN 0.913 nan 8.190 nan 0.000 0.430 868 K N 6.609 127.015 120.400 0.010 0.000 2.185 868 K HA 0.840 5.160 4.320 0.001 0.000 0.269 868 K C -0.636 175.963 176.600 -0.002 0.000 0.987 868 K CA -0.516 55.774 56.287 0.005 0.000 0.865 868 K CB 1.236 33.718 32.500 -0.030 0.000 1.090 868 K HN 0.880 nan 8.250 nan 0.000 0.450 869 M N 2.322 121.928 119.600 0.009 0.000 2.755 869 M HA 0.434 4.914 4.480 0.001 0.000 0.273 869 M C -1.467 174.837 176.300 0.008 0.000 1.278 869 M CA -1.164 54.137 55.300 0.002 0.000 0.819 869 M CB 1.226 33.836 32.600 0.017 0.000 1.694 869 M HN 0.299 nan 8.290 nan 0.000 0.460 870 L N 1.687 122.915 121.223 0.008 0.000 2.416 870 L HA 0.571 4.912 4.340 0.001 0.000 0.262 870 L C 0.071 176.959 176.870 0.030 0.000 1.093 870 L CA -0.908 53.944 54.840 0.021 0.000 0.801 870 L CB 1.230 43.308 42.059 0.031 0.000 1.191 870 L HN 0.755 nan 8.230 nan 0.000 0.459 871 K N 0.311 120.730 120.400 0.032 0.000 2.106 871 K HA 0.398 4.719 4.320 0.001 0.000 0.246 871 K C -0.714 175.907 176.600 0.034 0.000 0.987 871 K CA -0.820 55.486 56.287 0.031 0.000 0.904 871 K CB 1.090 33.606 32.500 0.028 0.000 1.071 871 K HN 0.428 nan 8.250 nan 0.000 0.453 872 E N -0.097 120.121 120.200 0.030 0.000 2.392 872 E HA 0.149 4.499 4.350 0.001 0.000 0.264 872 E C 0.321 176.939 176.600 0.030 0.000 1.024 872 E CA 0.524 56.942 56.400 0.031 0.000 0.903 872 E CB 0.405 30.120 29.700 0.025 0.000 0.963 872 E HN 0.904 nan 8.360 nan 0.000 0.432 873 G N 1.410 110.230 108.800 0.033 0.000 2.149 873 G HA2 -0.203 3.758 3.960 0.001 0.000 0.235 873 G HA3 -0.203 3.758 3.960 0.001 0.000 0.235 873 G C 0.071 174.992 174.900 0.035 0.000 1.018 873 G CA -0.073 45.044 45.100 0.029 0.000 0.728 873 G HN 0.722 nan 8.290 nan 0.000 0.508 874 A N 0.233 123.084 122.820 0.051 0.000 2.310 874 A HA 0.886 5.206 4.320 0.001 0.000 0.299 874 A C 0.913 178.549 177.584 0.087 0.000 1.147 874 A CA 0.750 52.824 52.037 0.062 0.000 0.818 874 A CB 0.617 19.659 19.000 0.069 0.000 1.096 874 A HN 1.763 nan 8.150 nan 0.000 0.495 875 T N -0.735 113.865 114.554 0.076 0.000 2.788 875 T HA 0.247 4.597 4.350 0.001 0.000 0.287 875 T C 0.915 175.732 174.700 0.195 0.000 1.007 875 T CA 0.228 62.377 62.100 0.082 0.000 1.005 875 T CB 0.124 69.007 68.868 0.025 0.000 1.012 875 T HN 0.650 nan 8.240 nan 0.000 0.530 876 H N -0.041 119.032 119.070 0.006 0.000 2.457 876 H HA -0.043 4.513 4.556 -0.000 0.000 0.294 876 H C 2.599 177.952 175.328 0.043 0.000 1.064 876 H CA 1.014 57.064 56.048 0.003 0.000 1.330 876 H CB 0.134 29.871 29.762 -0.041 0.000 1.395 876 H HN 0.780 nan 8.280 nan 0.000 0.541 877 S N 0.857 116.647 115.700 0.149 0.000 2.402 877 S HA -0.148 4.322 4.470 0.001 0.000 0.229 877 S C 1.782 176.429 174.600 0.078 0.000 1.021 877 S CA 0.995 59.248 58.200 0.089 0.000 0.974 877 S CB -0.046 63.183 63.200 0.048 0.000 0.800 877 S HN 0.473 nan 8.310 nan 0.000 0.484 878 E N 0.590 120.842 120.200 0.086 0.000 2.047 878 E HA -0.188 4.163 4.350 0.001 0.000 0.191 878 E C 2.186 178.827 176.600 0.067 0.000 0.987 878 E CA 1.219 57.655 56.400 0.061 0.000 0.799 878 E CB -0.411 29.326 29.700 0.061 0.000 0.752 878 E HN 0.655 nan 8.360 nan 0.000 0.449 879 H N 1.586 120.659 119.070 0.005 0.000 2.353 879 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 879 H C 1.995 177.296 175.328 -0.046 0.000 1.103 879 H CA 1.629 57.659 56.048 -0.029 0.000 1.293 879 H CB 0.175 29.905 29.762 -0.054 0.000 1.372 879 H HN 0.032 nan 8.280 nan 0.000 0.501 880 R N -0.053 120.541 120.500 0.155 0.000 2.115 880 R HA -0.039 4.302 4.340 0.001 0.000 0.230 880 R C 2.603 178.893 176.300 -0.017 0.000 1.111 880 R CA 0.844 56.988 56.100 0.074 0.000 0.976 880 R CB -0.168 30.176 30.300 0.073 0.000 0.870 880 R HN 0.314 nan 8.270 nan 0.000 0.445 881 A N 1.256 124.065 122.820 -0.018 0.000 1.873 881 A HA -0.154 4.166 4.320 0.001 0.000 0.215 881 A C 2.051 179.585 177.584 -0.083 0.000 1.186 881 A CA 1.006 53.016 52.037 -0.044 0.000 0.616 881 A CB -0.423 18.559 19.000 -0.030 0.000 0.823 881 A HN 0.211 nan 8.150 nan 0.000 0.442 882 L N -1.164 119.993 121.223 -0.110 0.000 2.093 882 L HA -0.079 4.262 4.340 0.001 0.000 0.208 882 L C 2.326 179.087 176.870 -0.181 0.000 1.085 882 L CA 1.775 56.527 54.840 -0.146 0.000 0.755 882 L CB -0.503 41.453 42.059 -0.171 0.000 0.904 882 L HN 0.287 nan 8.230 nan 0.000 0.435 883 M N -1.142 118.325 119.600 -0.221 0.000 2.159 883 M HA -0.151 4.330 4.480 0.001 0.000 0.263 883 M C 2.330 178.543 176.300 -0.144 0.000 1.063 883 M CA 1.489 56.660 55.300 -0.214 0.000 1.110 883 M CB -0.935 31.547 32.600 -0.198 0.000 1.374 883 M HN 0.292 nan 8.290 nan 0.000 0.411 884 S N -0.125 115.509 115.700 -0.110 0.000 2.383 884 S HA -0.152 4.319 4.470 0.001 0.000 0.227 884 S C 1.764 176.304 174.600 -0.100 0.000 1.026 884 S CA 1.126 59.272 58.200 -0.091 0.000 0.981 884 S CB -0.206 62.950 63.200 -0.074 0.000 0.818 884 S HN 0.517 nan 8.310 nan 0.000 0.472 885 E N 0.759 120.893 120.200 -0.111 0.000 2.110 885 E HA -0.163 4.187 4.350 0.001 0.000 0.193 885 E C 2.068 178.592 176.600 -0.126 0.000 0.988 885 E CA 0.878 57.208 56.400 -0.116 0.000 0.804 885 E CB -0.129 29.499 29.700 -0.120 0.000 0.745 885 E HN 0.335 nan 8.360 nan 0.000 0.458 886 L N 1.489 122.627 121.223 -0.141 0.000 2.017 886 L HA -0.183 4.158 4.340 0.001 0.000 0.208 886 L C 1.982 178.755 176.870 -0.162 0.000 1.073 886 L CA 1.846 56.587 54.840 -0.165 0.000 0.745 886 L CB -0.397 41.560 42.059 -0.170 0.000 0.894 886 L HN -0.058 nan 8.230 nan 0.000 0.432 887 K N 0.062 120.395 120.400 -0.112 0.000 2.063 887 K HA -0.107 4.214 4.320 0.001 0.000 0.208 887 K C 2.225 178.799 176.600 -0.044 0.000 1.048 887 K CA 2.028 58.276 56.287 -0.065 0.000 0.928 887 K CB -0.617 31.853 32.500 -0.049 0.000 0.713 887 K HN 0.457 nan 8.250 nan 0.000 0.442 888 I N 1.034 121.572 120.570 -0.054 0.000 2.315 888 I HA -0.235 3.936 4.170 0.001 0.000 0.248 888 I C 2.282 178.401 176.117 0.004 0.000 1.117 888 I CA 0.857 62.153 61.300 -0.007 0.000 1.404 888 I CB -0.281 37.693 38.000 -0.044 0.000 1.071 888 I HN 0.034 nan 8.210 nan 0.000 0.419 889 L N 0.392 121.571 121.223 -0.073 0.000 2.093 889 L HA -0.189 4.151 4.340 0.001 0.000 0.208 889 L C 2.494 179.297 176.870 -0.111 0.000 1.085 889 L CA 1.351 56.137 54.840 -0.090 0.000 0.755 889 L CB -0.373 41.598 42.059 -0.147 0.000 0.904 889 L HN 0.228 nan 8.230 nan 0.000 0.435 890 I N -0.977 119.478 120.570 -0.192 0.000 2.315 890 I HA -0.294 3.877 4.170 0.001 0.000 0.248 890 I C 2.599 178.737 176.117 0.035 0.000 1.117 890 I CA 1.094 62.263 61.300 -0.218 0.000 1.404 890 I CB -0.354 37.441 38.000 -0.342 0.000 1.071 890 I HN 0.312 nan 8.210 nan 0.000 0.419 891 H N 2.057 121.108 119.070 -0.032 0.000 2.270 891 H HA -0.192 4.364 4.556 0.000 0.000 0.299 891 H C 2.187 177.532 175.328 0.028 0.000 1.077 891 H CA 2.457 58.509 56.048 0.007 0.000 1.294 891 H CB -0.360 29.389 29.762 -0.021 0.000 1.371 891 H HN 0.379 nan 8.280 nan 0.000 0.491 892 I N -1.725 118.775 120.570 -0.116 0.000 2.248 892 I HA 0.035 4.205 4.170 0.001 0.000 0.248 892 I C 1.434 177.590 176.117 0.065 0.000 1.107 892 I CA 0.992 62.195 61.300 -0.162 0.000 1.373 892 I CB -0.746 37.211 38.000 -0.072 0.000 1.055 892 I HN 0.589 nan 8.210 nan 0.000 0.418 893 G N 0.724 109.611 108.800 0.145 0.000 2.685 893 G HA2 -0.234 3.727 3.960 0.001 0.000 0.387 893 G HA3 -0.234 3.727 3.960 0.001 0.000 0.387 893 G C -0.417 174.662 174.900 0.299 0.000 1.324 893 G CA 0.023 45.269 45.100 0.243 0.000 0.878 893 G HN 0.841 nan 8.290 nan 0.000 0.527 894 H N 0.904 120.053 119.070 0.131 0.000 2.551 894 H HA 0.639 5.195 4.556 0.000 0.000 0.358 894 H C -0.505 174.695 175.328 -0.213 0.000 1.151 894 H CA 0.561 56.614 56.048 0.008 0.000 1.374 894 H CB 1.198 30.961 29.762 0.001 0.000 1.473 894 H HN 0.843 nan 8.280 nan 0.000 0.574 895 H N 4.429 122.624 119.070 -1.458 0.000 3.140 895 H HA -0.025 4.531 4.556 0.000 0.000 0.336 895 H C -0.094 174.621 175.328 -1.022 0.000 1.142 895 H CA -0.557 54.740 56.048 -1.251 0.000 1.308 895 H CB 1.299 30.189 29.762 -1.454 0.000 1.970 895 H HN 0.570 nan 8.280 nan 0.000 0.521 896 L N 4.288 125.040 121.223 -0.785 0.000 2.127 896 L HA -0.072 4.269 4.340 0.001 0.000 0.211 896 L C 0.543 177.362 176.870 -0.084 0.000 1.089 896 L CA 2.082 56.743 54.840 -0.297 0.000 0.757 896 L CB -0.488 41.432 42.059 -0.231 0.000 0.899 896 L HN 0.599 nan 8.230 nan 0.000 0.434 897 N N -1.602 117.192 118.700 0.157 0.000 2.322 897 N HA 0.186 4.927 4.740 0.001 0.000 0.216 897 N C -1.104 174.406 175.510 0.000 0.000 1.144 897 N CA -0.234 52.870 53.050 0.090 0.000 0.830 897 N CB 0.667 39.208 38.487 0.090 0.000 1.034 897 N HN 0.063 nan 8.380 nan 0.000 0.484 898 V N 0.781 120.674 119.914 -0.034 0.000 2.686 898 V HA 0.152 4.272 4.120 0.001 0.000 0.306 898 V C -0.070 175.995 176.094 -0.049 0.000 1.065 898 V CA -1.038 61.236 62.300 -0.043 0.000 0.894 898 V CB 2.346 34.153 31.823 -0.027 0.000 1.004 898 V HN -0.178 nan 8.190 nan 0.000 0.424 899 V N 6.217 126.107 119.914 -0.040 0.000 2.506 899 V HA 0.050 4.170 4.120 0.001 0.000 0.296 899 V C 0.395 176.480 176.094 -0.017 0.000 1.004 899 V CA 0.074 62.350 62.300 -0.041 0.000 1.150 899 V CB 0.171 31.948 31.823 -0.077 0.000 0.911 899 V HN 0.943 nan 8.190 nan 0.000 0.476 900 N N 6.044 124.758 118.700 0.024 0.000 2.497 900 N HA 0.169 4.909 4.740 0.001 0.000 0.268 900 N C -0.365 175.183 175.510 0.064 0.000 1.171 900 N CA -0.302 52.799 53.050 0.085 0.000 0.948 900 N CB 1.126 39.718 38.487 0.176 0.000 1.069 900 N HN 0.666 nan 8.380 nan 0.000 0.460 901 L N 2.294 123.556 121.223 0.066 0.000 2.380 901 L HA 0.183 4.523 4.340 0.001 0.000 0.273 901 L C 0.561 177.533 176.870 0.169 0.000 1.138 901 L CA 0.282 55.139 54.840 0.028 0.000 0.832 901 L CB 0.394 42.374 42.059 -0.132 0.000 1.124 901 L HN 0.577 nan 8.230 nan 0.000 0.454 902 L N 4.429 125.734 121.223 0.137 0.000 2.642 902 L HA 0.567 4.907 4.340 0.001 0.000 0.233 902 L C 0.886 177.885 176.870 0.216 0.000 1.077 902 L CA 0.331 55.261 54.840 0.151 0.000 0.879 902 L CB 0.095 42.148 42.059 -0.010 0.000 1.151 902 L HN 0.849 nan 8.230 nan 0.000 0.495 903 G N -0.346 108.585 108.800 0.218 0.000 2.320 903 G HA2 0.624 4.584 3.960 0.001 0.000 0.296 903 G HA3 0.624 4.584 3.960 0.001 0.000 0.296 903 G C -2.226 172.804 174.900 0.217 0.000 1.306 903 G CA 0.097 45.377 45.100 0.300 0.000 0.836 903 G HN 0.066 nan 8.290 nan 0.000 0.517 904 A N -1.640 121.356 122.820 0.293 0.000 2.587 904 A HA 0.693 5.013 4.320 0.001 0.000 0.293 904 A C -1.085 176.645 177.584 0.243 0.000 1.087 904 A CA -0.333 51.833 52.037 0.216 0.000 0.692 904 A CB 1.369 20.480 19.000 0.186 0.000 1.291 904 A HN 1.653 nan 8.150 nan 0.000 0.407 905 C N 1.888 121.277 119.300 0.147 0.000 2.362 905 C HA 0.586 5.047 4.460 0.001 0.000 0.309 905 C C 1.531 176.551 174.990 0.051 0.000 1.110 905 C CA 0.287 59.379 59.018 0.124 0.000 1.485 905 C CB -0.386 27.421 27.740 0.112 0.000 1.949 905 C HN 1.006 nan 8.230 nan 0.000 0.419 906 T N -0.923 113.656 114.554 0.042 0.000 2.987 906 T HA 0.093 4.443 4.350 0.001 0.000 0.248 906 T C 0.664 175.371 174.700 0.011 0.000 0.997 906 T CA -0.088 61.992 62.100 -0.034 0.000 1.013 906 T CB 0.003 68.747 68.868 -0.208 0.000 1.077 906 T HN 0.715 nan 8.240 nan 0.000 0.483 907 K N 3.408 123.838 120.400 0.050 0.000 2.440 907 K HA 0.259 4.580 4.320 0.001 0.000 0.270 907 K C -2.316 174.303 176.600 0.031 0.000 0.980 907 K CA -1.255 55.060 56.287 0.047 0.000 0.953 907 K CB -0.530 32.007 32.500 0.061 0.000 0.925 907 K HN 0.112 nan 8.250 nan 0.000 0.497 908 P HA -0.005 nan 4.420 nan 0.000 0.266 908 P C 0.421 177.729 177.300 0.014 0.000 1.195 908 P CA 0.536 63.643 63.100 0.013 0.000 0.768 908 P CB 0.930 32.632 31.700 0.004 0.000 0.838 909 G N 0.673 109.480 108.800 0.012 0.000 2.901 909 G HA2 0.136 4.096 3.960 0.001 0.000 0.194 909 G HA3 0.136 4.096 3.960 0.001 0.000 0.194 909 G C 0.115 175.024 174.900 0.015 0.000 1.020 909 G CA 0.100 45.207 45.100 0.011 0.000 0.787 909 G HN 0.952 nan 8.290 nan 0.000 0.477 910 G N -0.512 108.301 108.800 0.021 0.000 2.600 910 G HA2 0.678 4.638 3.960 0.001 0.000 0.293 910 G HA3 0.678 4.638 3.960 0.001 0.000 0.293 910 G C -3.197 171.723 174.900 0.033 0.000 1.408 910 G CA -0.417 44.698 45.100 0.025 0.000 0.782 910 G HN 0.218 nan 8.290 nan 0.000 0.482 911 P HA 0.283 nan 4.420 nan 0.000 0.268 911 P C -0.229 177.090 177.300 0.032 0.000 1.208 911 P CA -0.479 62.645 63.100 0.040 0.000 0.777 911 P CB 0.623 32.344 31.700 0.035 0.000 0.875 912 L N 3.647 124.883 121.223 0.022 0.000 2.418 912 L HA 0.246 4.587 4.340 0.001 0.000 0.274 912 L C -0.516 176.331 176.870 -0.038 0.000 1.135 912 L CA 0.912 55.728 54.840 -0.039 0.000 0.870 912 L CB -0.738 41.216 42.059 -0.174 0.000 1.154 912 L HN 0.290 nan 8.230 nan 0.000 0.462 913 M N 5.283 124.874 119.600 -0.015 0.000 2.393 913 M HA 0.482 4.962 4.480 0.001 0.000 0.316 913 M C -1.109 175.192 176.300 0.001 0.000 1.087 913 M CA -0.821 54.483 55.300 0.006 0.000 0.937 913 M CB 2.257 34.887 32.600 0.049 0.000 1.668 913 M HN 0.227 nan 8.290 nan 0.000 0.438 914 V N 4.640 124.546 119.914 -0.014 0.000 2.350 914 V HA 0.493 4.613 4.120 0.001 0.000 0.285 914 V C -0.368 175.722 176.094 -0.008 0.000 1.014 914 V CA -0.515 61.769 62.300 -0.026 0.000 0.831 914 V CB 1.410 33.191 31.823 -0.069 0.000 1.000 914 V HN 0.696 nan 8.190 nan 0.000 0.433 915 I N 5.129 125.705 120.570 0.011 0.000 2.336 915 I HA 0.607 4.777 4.170 0.001 0.000 0.292 915 I C 0.572 176.688 176.117 -0.003 0.000 0.991 915 I CA -0.081 61.224 61.300 0.008 0.000 1.227 915 I CB 1.874 39.874 38.000 0.000 0.000 1.366 915 I HN 0.721 nan 8.210 nan 0.000 0.466 916 T N 1.294 115.848 114.554 -0.001 0.000 2.888 916 T HA 0.459 4.810 4.350 0.001 0.000 0.288 916 T C -0.369 174.349 174.700 0.030 0.000 1.063 916 T CA -0.985 61.117 62.100 0.003 0.000 1.010 916 T CB 1.646 70.497 68.868 -0.029 0.000 1.214 916 T HN 0.671 nan 8.240 nan 0.000 0.533 917 E N 0.385 120.606 120.200 0.036 0.000 2.408 917 E HA 0.326 4.677 4.350 0.001 0.000 0.259 917 E C -1.178 175.487 176.600 0.108 0.000 1.110 917 E CA -0.842 55.597 56.400 0.065 0.000 0.929 917 E CB 0.360 30.090 29.700 0.050 0.000 0.971 917 E HN 0.506 nan 8.360 nan 0.000 0.438 918 F N 1.927 121.865 119.950 -0.020 0.000 2.415 918 F HA 0.322 4.850 4.527 0.002 0.000 0.348 918 F C -0.962 174.825 175.800 -0.021 0.000 1.119 918 F CA -1.245 56.743 58.000 -0.020 0.000 1.069 918 F CB 0.879 39.865 39.000 -0.022 0.000 1.124 918 F HN 0.489 nan 8.300 nan 0.000 0.472 919 C N 7.820 126.741 119.300 -0.631 0.000 2.203 919 C HA 0.231 4.692 4.460 0.001 0.000 0.325 919 C C 1.398 175.902 174.990 -0.809 0.000 1.156 919 C CA -0.902 57.828 59.018 -0.480 0.000 1.597 919 C CB -0.409 27.171 27.740 -0.268 0.000 2.148 919 C HN 1.010 nan 8.230 nan 0.000 0.472 920 K N 1.398 121.413 120.400 -0.642 0.000 2.160 920 K HA -0.152 4.168 4.320 0.001 0.000 0.206 920 K C 0.767 177.009 176.600 -0.597 0.000 1.047 920 K CA 2.148 58.071 56.287 -0.607 0.000 0.930 920 K CB -0.312 31.920 32.500 -0.446 0.000 0.720 920 K HN 0.570 nan 8.250 nan 0.000 0.450 921 F N 1.231 121.051 119.950 -0.217 0.000 2.789 921 F HA 0.254 4.782 4.527 0.001 0.000 0.300 921 F C 1.470 177.183 175.800 -0.144 0.000 1.132 921 F CA 0.512 58.407 58.000 -0.175 0.000 1.404 921 F CB 0.183 38.984 39.000 -0.332 0.000 1.114 921 F HN 0.395 nan 8.300 nan 0.000 0.584 922 G N 1.164 109.919 108.800 -0.075 0.000 2.693 922 G HA2 -0.327 3.633 3.960 0.001 0.000 0.226 922 G HA3 -0.327 3.633 3.960 0.001 0.000 0.226 922 G C -0.379 174.526 174.900 0.008 0.000 1.354 922 G CA -0.460 44.624 45.100 -0.026 0.000 0.873 922 G HN 0.634 nan 8.290 nan 0.000 0.562 923 N N -0.302 118.424 118.700 0.043 0.000 2.454 923 N HA 0.322 5.063 4.740 0.001 0.000 0.254 923 N C 1.368 176.901 175.510 0.038 0.000 1.228 923 N CA 0.217 53.294 53.050 0.045 0.000 0.900 923 N CB 0.932 39.439 38.487 0.033 0.000 1.089 923 N HN 0.914 nan 8.380 nan 0.000 0.449 924 L N 2.181 123.405 121.223 0.002 0.000 2.079 924 L HA -0.136 4.204 4.340 0.001 0.000 0.210 924 L C 2.345 179.245 176.870 0.049 0.000 1.081 924 L CA 1.678 56.513 54.840 -0.009 0.000 0.752 924 L CB -1.213 40.800 42.059 -0.078 0.000 0.896 924 L HN 0.905 nan 8.230 nan 0.000 0.433 925 S N -1.757 113.972 115.700 0.047 0.000 2.348 925 S HA -0.214 4.257 4.470 0.001 0.000 0.221 925 S C 1.947 176.572 174.600 0.042 0.000 1.033 925 S CA 2.026 60.259 58.200 0.054 0.000 1.010 925 S CB -0.417 62.828 63.200 0.074 0.000 0.891 925 S HN 0.629 nan 8.310 nan 0.000 0.442 926 T N 0.613 115.197 114.554 0.050 0.000 2.708 926 T HA -0.102 4.249 4.350 0.001 0.000 0.266 926 T C 1.490 176.223 174.700 0.055 0.000 1.037 926 T CA 1.662 63.789 62.100 0.045 0.000 1.146 926 T CB -0.701 68.195 68.868 0.048 0.000 0.865 926 T HN 0.581 nan 8.240 nan 0.000 0.435 927 Y N 1.977 122.262 120.300 -0.025 0.000 2.070 927 Y HA -0.149 4.401 4.550 0.001 0.000 0.280 927 Y C 2.109 177.973 175.900 -0.059 0.000 1.148 927 Y CA 1.237 59.318 58.100 -0.031 0.000 1.125 927 Y CB -0.664 37.764 38.460 -0.054 0.000 0.975 927 Y HN 0.106 nan 8.280 nan 0.000 0.492 928 L N -0.186 121.000 121.223 -0.063 0.000 2.042 928 L HA -0.283 4.058 4.340 0.001 0.000 0.210 928 L C 2.618 179.347 176.870 -0.235 0.000 1.076 928 L CA 1.696 56.424 54.840 -0.186 0.000 0.749 928 L CB -0.598 41.398 42.059 -0.107 0.000 0.893 928 L HN 0.216 nan 8.230 nan 0.000 0.432 929 R N -0.064 120.348 120.500 -0.147 0.000 2.127 929 R HA -0.142 4.198 4.340 0.001 0.000 0.238 929 R C 2.424 178.640 176.300 -0.141 0.000 1.134 929 R CA 1.680 57.707 56.100 -0.121 0.000 0.975 929 R CB -0.353 29.913 30.300 -0.055 0.000 0.865 929 R HN 0.467 nan 8.270 nan 0.000 0.447 930 S N 0.042 115.635 115.700 -0.178 0.000 2.603 930 S HA 0.061 4.531 4.470 0.001 0.000 0.220 930 S C 1.248 175.713 174.600 -0.224 0.000 0.967 930 S CA 0.441 58.539 58.200 -0.171 0.000 0.920 930 S CB 0.311 63.422 63.200 -0.147 0.000 0.773 930 S HN 0.064 nan 8.310 nan 0.000 0.529 931 K N 0.938 121.158 120.400 -0.300 0.000 2.374 931 K HA 0.326 4.647 4.320 0.001 0.000 0.202 931 K C 1.517 178.025 176.600 -0.154 0.000 1.040 931 K CA -0.159 55.978 56.287 -0.249 0.000 1.085 931 K CB 0.011 32.294 32.500 -0.362 0.000 0.873 931 K HN 0.372 nan 8.250 nan 0.000 0.539 932 R N 0.978 121.372 120.500 -0.177 0.000 2.117 932 R HA -0.086 4.255 4.340 0.001 0.000 0.243 932 R C 1.286 177.555 176.300 -0.052 0.000 1.143 932 R CA 1.550 57.551 56.100 -0.165 0.000 0.968 932 R CB -0.223 29.999 30.300 -0.131 0.000 0.863 932 R HN 0.326 nan 8.270 nan 0.000 0.444 933 N N 0.279 118.957 118.700 -0.037 0.000 2.467 933 N HA -0.065 4.675 4.740 0.001 0.000 0.184 933 N C -0.250 175.251 175.510 -0.015 0.000 1.106 933 N CA 0.342 53.385 53.050 -0.011 0.000 0.892 933 N CB 0.343 38.828 38.487 -0.003 0.000 0.969 933 N HN 0.302 nan 8.380 nan 0.000 0.454 934 E N 0.330 120.523 120.200 -0.012 0.000 3.646 934 E HA 0.122 4.473 4.350 0.001 0.000 0.211 934 E C -1.346 175.217 176.600 -0.063 0.000 1.034 934 E CA -0.326 56.063 56.400 -0.018 0.000 1.341 934 E CB 0.401 30.191 29.700 0.150 0.000 1.202 934 E HN 0.151 nan 8.360 nan 0.000 0.447 935 F N 1.626 121.420 119.950 -0.259 0.000 2.532 935 F HA 0.540 5.068 4.527 0.001 0.000 0.321 935 F C -0.980 174.681 175.800 -0.231 0.000 1.089 935 F CA -1.123 56.738 58.000 -0.233 0.000 0.926 935 F CB 1.426 40.276 39.000 -0.250 0.000 1.168 935 F HN -0.126 nan 8.300 nan 0.000 0.459 936 V N 3.515 122.803 119.914 -1.045 0.000 2.686 936 V HA 0.651 4.772 4.120 0.001 0.000 0.306 936 V C -2.815 172.775 176.094 -0.840 0.000 1.065 936 V CA -2.279 59.617 62.300 -0.674 0.000 0.894 936 V CB 1.251 32.808 31.823 -0.442 0.000 1.004 936 V HN 0.667 nan 8.190 nan 0.000 0.424 1000 L N 3.855 125.080 121.223 0.004 0.000 2.380 1000 L HA 0.641 4.982 4.340 0.001 0.000 0.273 1000 L C 0.153 176.920 176.870 -0.172 0.000 1.138 1000 L CA 0.592 55.342 54.840 -0.151 0.000 0.832 1000 L CB 1.254 43.331 42.059 0.031 0.000 1.124 1000 L HN 0.663 nan 8.230 nan 0.000 0.454 1001 T N 1.546 116.116 114.554 0.027 0.000 2.907 1001 T HA 0.316 4.666 4.350 0.001 0.000 0.290 1001 T C 0.722 175.429 174.700 0.012 0.000 1.066 1001 T CA -0.551 61.468 62.100 -0.136 0.000 1.012 1001 T CB 0.920 69.815 68.868 0.045 0.000 1.184 1001 T HN 0.594 nan 8.240 nan 0.000 0.522 1002 L N 0.677 121.856 121.223 -0.074 0.000 2.127 1002 L HA 0.062 4.402 4.340 0.001 0.000 0.211 1002 L C 2.470 179.409 176.870 0.114 0.000 1.089 1002 L CA 2.085 57.036 54.840 0.185 0.000 0.757 1002 L CB -0.948 41.217 42.059 0.176 0.000 0.899 1002 L HN 0.963 nan 8.230 nan 0.000 0.434 1003 E N -1.455 118.746 120.200 0.002 0.000 2.110 1003 E HA -0.268 4.083 4.350 0.001 0.000 0.193 1003 E C 2.018 178.501 176.600 -0.196 0.000 0.988 1003 E CA 1.391 57.731 56.400 -0.100 0.000 0.804 1003 E CB -0.108 29.480 29.700 -0.187 0.000 0.745 1003 E HN 0.712 nan 8.360 nan 0.000 0.458 1004 H N 0.274 119.227 119.070 -0.196 0.000 2.353 1004 H HA -0.088 4.468 4.556 0.001 0.000 0.300 1004 H C 2.133 177.057 175.328 -0.673 0.000 1.090 1004 H CA 1.580 57.340 56.048 -0.479 0.000 1.327 1004 H CB -0.062 29.488 29.762 -0.354 0.000 1.383 1004 H HN 0.147 nan 8.280 nan 0.000 0.508 1005 L N -0.111 121.024 121.223 -0.146 0.000 2.012 1005 L HA -0.189 4.151 4.340 0.001 0.000 0.210 1005 L C 2.189 179.040 176.870 -0.032 0.000 1.073 1005 L CA 1.378 56.112 54.840 -0.177 0.000 0.748 1005 L CB -0.514 41.298 42.059 -0.412 0.000 0.891 1005 L HN 0.295 nan 8.230 nan 0.000 0.431 1006 I N -0.736 119.912 120.570 0.131 0.000 2.226 1006 I HA -0.345 3.826 4.170 0.001 0.000 0.245 1006 I C 2.903 179.116 176.117 0.159 0.000 1.100 1006 I CA 1.104 62.552 61.300 0.246 0.000 1.374 1006 I CB -0.442 37.654 38.000 0.159 0.000 1.057 1006 I HN 0.447 nan 8.210 nan 0.000 0.413 1007 C N 0.642 119.941 119.300 -0.001 0.000 2.413 1007 C HA -0.237 4.223 4.460 0.001 0.000 0.276 1007 C C 2.893 177.986 174.990 0.173 0.000 1.248 1007 C CA 0.913 59.957 59.018 0.043 0.000 1.742 1007 C CB -0.986 26.665 27.740 -0.148 0.000 2.017 1007 C HN 0.468 nan 8.230 nan 0.000 0.481 1008 Y N 1.535 121.931 120.300 0.159 0.000 2.224 1008 Y HA -0.077 4.473 4.550 0.001 0.000 0.289 1008 Y C 2.909 178.917 175.900 0.179 0.000 1.146 1008 Y CA 1.590 59.767 58.100 0.127 0.000 1.182 1008 Y CB -1.247 37.251 38.460 0.064 0.000 0.983 1008 Y HN 0.324 nan 8.280 nan 0.000 0.524 1009 S N 0.153 116.079 115.700 0.377 0.000 2.348 1009 S HA -0.197 4.273 4.470 0.001 0.000 0.221 1009 S C 1.867 176.768 174.600 0.501 0.000 1.033 1009 S CA 1.327 59.774 58.200 0.412 0.000 1.010 1009 S CB -0.875 62.588 63.200 0.438 0.000 0.891 1009 S HN 0.446 nan 8.310 nan 0.000 0.442 1010 F N 2.613 122.722 119.950 0.265 0.000 2.065 1010 F HA -0.221 4.306 4.527 0.001 0.000 0.298 1010 F C 2.349 178.266 175.800 0.195 0.000 1.112 1010 F CA 1.754 59.878 58.000 0.207 0.000 1.212 1010 F CB -0.930 38.144 39.000 0.123 0.000 0.975 1010 F HN 0.212 nan 8.300 nan 0.000 0.476 1011 Q N -0.334 119.498 119.800 0.053 0.000 2.096 1011 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 1011 Q C 2.315 178.307 176.000 -0.014 0.000 0.982 1011 Q CA 2.093 57.849 55.803 -0.079 0.000 0.850 1011 Q CB -0.575 28.213 28.738 0.082 0.000 0.901 1011 Q HN 0.385 nan 8.270 nan 0.000 0.422 1012 V N 0.912 120.911 119.914 0.141 0.000 2.407 1012 V HA -0.271 3.850 4.120 0.001 0.000 0.248 1012 V C 2.262 178.406 176.094 0.085 0.000 1.055 1012 V CA 1.682 64.084 62.300 0.170 0.000 1.049 1012 V CB -0.994 31.036 31.823 0.346 0.000 0.662 1012 V HN 0.393 nan 8.190 nan 0.000 0.455 1013 A N 0.034 122.929 122.820 0.124 0.000 1.877 1013 A HA -0.248 4.072 4.320 0.001 0.000 0.216 1013 A C 2.303 179.778 177.584 -0.181 0.000 1.186 1013 A CA 2.031 53.996 52.037 -0.121 0.000 0.620 1013 A CB -0.458 18.558 19.000 0.028 0.000 0.822 1013 A HN 0.532 nan 8.150 nan 0.000 0.443 1014 K N -0.861 119.417 120.400 -0.203 0.000 2.063 1014 K HA -0.120 4.200 4.320 0.001 0.000 0.208 1014 K C 2.114 178.574 176.600 -0.233 0.000 1.048 1014 K CA 1.145 57.313 56.287 -0.199 0.000 0.928 1014 K CB -0.463 31.867 32.500 -0.283 0.000 0.713 1014 K HN 0.487 nan 8.250 nan 0.000 0.442 1015 G N 1.149 109.793 108.800 -0.260 0.000 2.402 1015 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 1015 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 1015 G C 1.464 176.175 174.900 -0.315 0.000 1.162 1015 G CA 0.500 45.374 45.100 -0.376 0.000 0.777 1015 G HN 0.058 nan 8.290 nan 0.000 0.539 1016 M N 0.500 119.852 119.600 -0.414 0.000 2.175 1016 M HA 0.041 4.521 4.480 0.001 0.000 0.264 1016 M C 2.218 178.163 176.300 -0.592 0.000 1.063 1016 M CA 0.923 55.790 55.300 -0.722 0.000 1.119 1016 M CB -0.928 30.705 32.600 -1.613 0.000 1.377 1016 M HN 0.471 nan 8.290 nan 0.000 0.415 1017 E N -0.151 119.838 120.200 -0.352 0.000 2.077 1017 E HA -0.233 4.118 4.350 0.001 0.000 0.193 1017 E C 1.979 178.543 176.600 -0.060 0.000 0.989 1017 E CA 1.166 57.513 56.400 -0.089 0.000 0.800 1017 E CB -0.185 29.519 29.700 0.007 0.000 0.746 1017 E HN 0.337 nan 8.360 nan 0.000 0.452 1018 F N 1.571 121.368 119.950 -0.254 0.000 2.046 1018 F HA -0.219 4.308 4.527 0.000 0.000 0.297 1018 F C 1.945 177.640 175.800 -0.175 0.000 1.123 1018 F CA 1.658 59.520 58.000 -0.230 0.000 1.199 1018 F CB -0.546 38.155 39.000 -0.498 0.000 0.972 1018 F HN 0.003 nan 8.300 nan 0.000 0.474 1019 L N 0.217 121.231 121.223 -0.348 0.000 2.043 1019 L HA -0.274 4.067 4.340 0.001 0.000 0.212 1019 L C 2.838 179.550 176.870 -0.263 0.000 1.075 1019 L CA 1.408 56.026 54.840 -0.370 0.000 0.752 1019 L CB -1.394 40.559 42.059 -0.177 0.000 0.891 1019 L HN 0.337 nan 8.230 nan 0.000 0.432 1020 A N 0.144 122.867 122.820 -0.161 0.000 1.908 1020 A HA -0.252 4.068 4.320 0.001 0.000 0.218 1020 A C 2.540 180.078 177.584 -0.075 0.000 1.181 1020 A CA 2.149 54.161 52.037 -0.043 0.000 0.627 1020 A CB -0.783 18.268 19.000 0.084 0.000 0.818 1020 A HN 0.549 nan 8.150 nan 0.000 0.445 1021 S N -0.476 115.151 115.700 -0.123 0.000 2.399 1021 S HA -0.153 4.318 4.470 0.001 0.000 0.231 1021 S C 1.745 176.249 174.600 -0.161 0.000 1.022 1021 S CA 1.125 59.259 58.200 -0.110 0.000 0.983 1021 S CB -0.382 62.766 63.200 -0.087 0.000 0.803 1021 S HN 0.502 nan 8.310 nan 0.000 0.480 1022 R N 1.258 121.582 120.500 -0.294 0.000 2.313 1022 R HA 0.232 4.572 4.340 0.001 0.000 0.199 1022 R C 0.119 176.357 176.300 -0.104 0.000 0.958 1022 R CA 0.294 56.238 56.100 -0.260 0.000 1.047 1022 R CB -0.680 29.351 30.300 -0.449 0.000 0.955 1022 R HN 0.596 nan 8.270 nan 0.000 0.481 1023 K N -0.486 119.864 120.400 -0.083 0.000 3.200 1023 K HA -0.138 4.182 4.320 0.001 0.000 0.272 1023 K C -0.748 175.839 176.600 -0.022 0.000 1.150 1023 K CA 0.367 56.639 56.287 -0.026 0.000 0.801 1023 K CB -2.136 30.366 32.500 0.003 0.000 1.269 1023 K HN 0.173 nan 8.250 nan 0.000 0.500 1024 C N 0.324 119.596 119.300 -0.047 0.000 2.562 1024 C HA 0.748 5.208 4.460 0.001 0.000 0.332 1024 C C 0.355 175.349 174.990 0.006 0.000 1.201 1024 C CA -0.795 58.202 59.018 -0.035 0.000 1.803 1024 C CB 0.872 28.568 27.740 -0.074 0.000 2.328 1024 C HN 0.367 nan 8.230 nan 0.000 0.500 1025 I N 2.086 122.670 120.570 0.023 0.000 2.468 1025 I HA 0.207 4.377 4.170 0.001 0.000 0.285 1025 I C 1.043 177.206 176.117 0.077 0.000 1.039 1025 I CA -0.373 60.981 61.300 0.090 0.000 1.074 1025 I CB 1.258 39.325 38.000 0.111 0.000 1.228 1025 I HN 0.805 nan 8.210 nan 0.000 0.436 1026 H N 6.985 126.085 119.070 0.051 0.000 2.293 1026 H HA -0.035 4.521 4.556 0.001 0.000 0.300 1026 H C 0.961 176.307 175.328 0.030 0.000 1.082 1026 H CA 2.206 58.274 56.048 0.033 0.000 1.308 1026 H CB 0.468 30.265 29.762 0.057 0.000 1.375 1026 H HN 0.617 nan 8.280 nan 0.000 0.495 1027 R N -0.840 119.841 120.500 0.302 0.000 3.840 1027 R HA -0.186 4.154 4.340 0.001 0.000 0.464 1027 R C -0.445 176.038 176.300 0.305 0.000 0.986 1027 R CA 1.175 57.410 56.100 0.224 0.000 1.305 1027 R CB -1.578 28.594 30.300 -0.214 0.000 1.950 1027 R HN 0.365 nan 8.270 nan 0.000 0.526 1028 D N -0.020 120.650 120.400 0.450 0.000 3.404 1028 D HA 0.129 4.769 4.640 0.001 0.000 0.329 1028 D C -1.241 175.129 176.300 0.116 0.000 1.421 1028 D CA -0.408 53.768 54.000 0.294 0.000 0.742 1028 D CB 0.356 41.283 40.800 0.211 0.000 1.290 1028 D HN 0.048 nan 8.370 nan 0.000 0.600 1029 L N 1.715 122.936 121.223 -0.002 0.000 2.433 1029 L HA 0.680 5.020 4.340 0.001 0.000 0.275 1029 L C -0.434 176.416 176.870 -0.033 0.000 1.128 1029 L CA 0.355 55.066 54.840 -0.214 0.000 0.875 1029 L CB 0.257 42.301 42.059 -0.025 0.000 1.171 1029 L HN 0.253 nan 8.230 nan 0.000 0.463 1030 A N 3.943 126.686 122.820 -0.128 0.000 2.612 1030 A HA 0.701 5.021 4.320 0.001 0.000 0.293 1030 A C 0.628 178.187 177.584 -0.043 0.000 1.075 1030 A CA -0.162 51.780 52.037 -0.158 0.000 0.680 1030 A CB 0.529 19.048 19.000 -0.801 0.000 1.279 1030 A HN 0.970 nan 8.150 nan 0.000 0.411 1031 A N 0.882 123.748 122.820 0.077 0.000 1.958 1031 A HA -0.222 4.099 4.320 0.001 0.000 0.221 1031 A C 1.956 179.554 177.584 0.023 0.000 1.178 1031 A CA 2.250 54.330 52.037 0.073 0.000 0.642 1031 A CB -0.723 18.358 19.000 0.134 0.000 0.816 1031 A HN 1.069 nan 8.150 nan 0.000 0.453 1032 R N -0.996 119.487 120.500 -0.028 0.000 2.193 1032 R HA -0.045 4.296 4.340 0.001 0.000 0.229 1032 R C 0.369 176.715 176.300 0.077 0.000 1.110 1032 R CA 1.469 57.553 56.100 -0.026 0.000 0.988 1032 R CB -0.483 29.748 30.300 -0.115 0.000 0.871 1032 R HN 0.364 nan 8.270 nan 0.000 0.458 1033 N N 0.482 119.219 118.700 0.061 0.000 2.238 1033 N HA 0.169 4.909 4.740 0.001 0.000 0.222 1033 N C -0.787 174.768 175.510 0.075 0.000 1.133 1033 N CA 0.080 53.213 53.050 0.138 0.000 0.854 1033 N CB 0.697 39.250 38.487 0.110 0.000 1.041 1033 N HN 0.108 nan 8.380 nan 0.000 0.510 1034 I N 1.884 122.485 120.570 0.052 0.000 2.382 1034 I HA 0.351 4.522 4.170 0.001 0.000 0.286 1034 I C 0.006 176.122 176.117 -0.002 0.000 1.002 1034 I CA -0.585 60.721 61.300 0.011 0.000 1.135 1034 I CB 1.393 39.390 38.000 -0.006 0.000 1.288 1034 I HN -0.219 nan 8.210 nan 0.000 0.448 1035 L N 6.048 127.256 121.223 -0.024 0.000 2.322 1035 L HA 0.493 4.833 4.340 0.001 0.000 0.279 1035 L C -0.421 176.382 176.870 -0.111 0.000 1.036 1035 L CA -0.977 53.833 54.840 -0.051 0.000 0.807 1035 L CB 1.933 43.958 42.059 -0.056 0.000 1.226 1035 L HN 0.314 nan 8.230 nan 0.000 0.433 1036 L N 2.027 123.162 121.223 -0.147 0.000 2.272 1036 L HA 0.490 4.831 4.340 0.001 0.000 0.289 1036 L C 0.019 176.863 176.870 -0.043 0.000 1.032 1036 L CA 0.627 55.344 54.840 -0.205 0.000 0.810 1036 L CB 1.417 43.203 42.059 -0.456 0.000 1.205 1036 L HN 0.632 nan 8.230 nan 0.000 0.422 1037 S N 2.826 118.522 115.700 -0.007 0.000 2.768 1037 S HA 0.508 4.978 4.470 0.001 0.000 0.300 1037 S C -0.208 174.512 174.600 0.201 0.000 1.122 1037 S CA -0.588 57.664 58.200 0.086 0.000 0.995 1037 S CB 0.916 64.130 63.200 0.024 0.000 1.195 1037 S HN 0.760 nan 8.310 nan 0.000 0.547 1038 E N 0.632 120.970 120.200 0.230 0.000 2.422 1038 E HA 0.153 4.504 4.350 0.001 0.000 0.260 1038 E C -0.299 176.377 176.600 0.127 0.000 1.108 1038 E CA 0.224 56.781 56.400 0.261 0.000 0.943 1038 E CB 0.274 30.092 29.700 0.197 0.000 0.961 1038 E HN 0.469 nan 8.360 nan 0.000 0.443 1039 K N 2.096 122.556 120.400 0.101 0.000 3.069 1039 K HA -0.300 4.021 4.320 0.001 0.000 0.267 1039 K C -0.577 176.072 176.600 0.082 0.000 1.082 1039 K CA 1.232 57.564 56.287 0.075 0.000 0.782 1039 K CB -2.352 30.189 32.500 0.068 0.000 1.230 1039 K HN 0.925 nan 8.250 nan 0.000 0.488 1040 N N -1.820 116.924 118.700 0.075 0.000 2.714 1040 N HA -0.213 4.527 4.740 0.001 0.000 0.250 1040 N C -0.389 175.250 175.510 0.215 0.000 1.117 1040 N CA 0.862 54.022 53.050 0.185 0.000 0.719 1040 N CB -0.608 38.028 38.487 0.248 0.000 1.081 1040 N HN 0.143 nan 8.380 nan 0.000 0.557 1041 V N 1.181 121.159 119.914 0.108 0.000 2.432 1041 V HA 0.461 4.581 4.120 0.001 0.000 0.275 1041 V C 0.715 176.830 176.094 0.035 0.000 1.043 1041 V CA -0.673 61.680 62.300 0.088 0.000 0.925 1041 V CB 1.378 33.234 31.823 0.056 0.000 0.985 1041 V HN 0.118 nan 8.190 nan 0.000 0.466 1042 V N 2.865 122.804 119.914 0.042 0.000 2.667 1042 V HA 0.762 4.883 4.120 0.001 0.000 0.308 1042 V C -0.510 175.579 176.094 -0.009 0.000 1.048 1042 V CA -0.930 61.351 62.300 -0.031 0.000 0.928 1042 V CB 1.691 33.476 31.823 -0.062 0.000 1.004 1042 V HN 0.848 nan 8.190 nan 0.000 0.444 1043 K N 3.669 124.051 120.400 -0.031 0.000 2.422 1043 K HA 0.650 4.970 4.320 0.001 0.000 0.251 1043 K C -1.233 175.355 176.600 -0.021 0.000 0.933 1043 K CA -0.707 55.566 56.287 -0.023 0.000 0.798 1043 K CB 2.835 35.315 32.500 -0.033 0.000 1.238 1043 K HN 0.682 nan 8.250 nan 0.000 0.428 1044 I N 2.941 123.505 120.570 -0.010 0.000 2.441 1044 I HA 0.126 4.297 4.170 0.001 0.000 0.287 1044 I C 0.582 176.712 176.117 0.022 0.000 1.049 1044 I CA -0.287 61.023 61.300 0.018 0.000 1.381 1044 I CB 0.286 38.309 38.000 0.038 0.000 1.409 1044 I HN 0.759 nan 8.210 nan 0.000 0.523 1045 C N 3.211 122.532 119.300 0.034 0.000 3.277 1045 C HA 0.774 5.235 4.460 0.001 0.000 0.367 1045 C C -0.958 174.047 174.990 0.025 0.000 1.949 1045 C CA -0.578 58.407 59.018 -0.056 0.000 1.428 1045 C CB 1.921 29.523 27.740 -0.229 0.000 2.409 1045 C HN 0.775 nan 8.230 nan 0.000 0.460 1046 D N -0.269 120.040 120.400 -0.152 0.000 2.354 1046 D HA 0.452 5.092 4.640 0.001 0.000 0.230 1046 D C -0.928 175.286 176.300 -0.144 0.000 1.361 1046 D CA -0.210 53.749 54.000 -0.068 0.000 0.992 1046 D CB 0.375 41.078 40.800 -0.161 0.000 1.409 1046 D HN 0.437 nan 8.370 nan 0.000 0.573 1068 P HA 0.155 nan 4.420 nan 0.000 0.241 1068 P C 0.930 178.465 177.300 0.392 0.000 1.760 1068 P CA -0.191 63.111 63.100 0.338 0.000 1.081 1068 P CB 0.335 32.214 31.700 0.298 0.000 1.975 1069 L N 0.916 122.286 121.223 0.245 0.000 2.127 1069 L HA -0.186 4.154 4.340 0.001 0.000 0.211 1069 L C 2.275 179.293 176.870 0.248 0.000 1.089 1069 L CA 1.571 56.529 54.840 0.197 0.000 0.757 1069 L CB -0.680 41.450 42.059 0.118 0.000 0.899 1069 L HN 0.204 nan 8.230 nan 0.000 0.434 1070 K N -1.001 119.510 120.400 0.186 0.000 2.362 1070 K HA -0.143 4.177 4.320 0.001 0.000 0.200 1070 K C 1.655 178.272 176.600 0.027 0.000 1.046 1070 K CA 0.963 57.264 56.287 0.023 0.000 0.952 1070 K CB 0.010 32.296 32.500 -0.356 0.000 0.753 1070 K HN 0.437 nan 8.250 nan 0.000 0.466 1071 W N 0.154 121.635 121.300 0.301 0.000 3.058 1071 W HA 0.245 4.906 4.660 0.001 0.000 0.306 1071 W C 0.297 177.043 176.519 0.379 0.000 1.188 1071 W CA -0.358 57.205 57.345 0.363 0.000 1.651 1071 W CB 0.251 29.883 29.460 0.286 0.000 1.051 1071 W HN -0.009 nan 8.180 nan 0.000 0.592 1072 M N 0.521 120.353 119.600 0.387 0.000 2.250 1072 M HA 0.380 4.860 4.480 0.001 0.000 0.344 1072 M C 0.582 176.693 176.300 -0.313 0.000 1.150 1072 M CA -0.099 55.271 55.300 0.116 0.000 1.147 1072 M CB 1.086 33.722 32.600 0.060 0.000 1.498 1072 M HN -0.278 nan 8.290 nan 0.000 0.461 1073 A N 3.364 125.863 122.820 -0.535 0.000 2.304 1073 A HA 0.442 4.762 4.320 0.001 0.000 0.271 1073 A C -2.002 175.185 177.584 -0.662 0.000 1.091 1073 A CA -1.484 49.897 52.037 -1.095 0.000 0.812 1073 A CB -0.183 18.464 19.000 -0.588 0.000 1.056 1073 A HN 0.595 nan 8.150 nan 0.000 0.489 1074 P HA -0.255 nan 4.420 nan 0.000 0.214 1074 P C 1.420 178.682 177.300 -0.064 0.000 1.169 1074 P CA 1.932 64.871 63.100 -0.269 0.000 0.908 1074 P CB 0.001 31.538 31.700 -0.272 0.000 0.791 1075 E N -0.798 119.324 120.200 -0.130 0.000 2.130 1075 E HA -0.198 4.152 4.350 0.001 0.000 0.196 1075 E C 1.531 178.079 176.600 -0.086 0.000 0.998 1075 E CA 2.004 58.363 56.400 -0.068 0.000 0.806 1075 E CB -1.842 27.812 29.700 -0.078 0.000 0.738 1075 E HN 0.206 nan 8.360 nan 0.000 0.459 1076 T N 1.770 116.209 114.554 -0.191 0.000 2.812 1076 T HA 0.027 4.377 4.350 0.001 0.000 0.264 1076 T C 2.143 176.700 174.700 -0.238 0.000 1.042 1076 T CA 1.229 63.144 62.100 -0.309 0.000 1.140 1076 T CB -0.169 68.422 68.868 -0.461 0.000 0.870 1076 T HN 0.156 nan 8.240 nan 0.000 0.445 1077 I N -0.083 120.374 120.570 -0.188 0.000 2.252 1077 I HA -0.105 4.065 4.170 0.001 0.000 0.245 1077 I C 1.973 177.933 176.117 -0.261 0.000 1.102 1077 I CA 1.489 62.661 61.300 -0.212 0.000 1.385 1077 I CB -0.328 37.518 38.000 -0.257 0.000 1.064 1077 I HN 0.172 nan 8.210 nan 0.000 0.414 1078 F N 0.834 120.700 119.950 -0.140 0.000 2.149 1078 F HA -0.144 4.384 4.527 0.001 0.000 0.294 1078 F C 2.119 177.867 175.800 -0.086 0.000 1.095 1078 F CA 1.312 59.248 58.000 -0.106 0.000 1.276 1078 F CB -0.158 38.775 39.000 -0.111 0.000 1.023 1078 F HN 0.041 nan 8.300 nan 0.000 0.480 1079 D N -0.599 119.853 120.400 0.085 0.000 2.367 1079 D HA 0.085 4.725 4.640 0.001 0.000 0.207 1079 D C 0.375 176.665 176.300 -0.016 0.000 1.034 1079 D CA 0.212 54.229 54.000 0.029 0.000 0.861 1079 D CB 0.115 40.925 40.800 0.016 0.000 0.943 1079 D HN 0.105 nan 8.370 nan 0.000 0.515 1080 R N -0.028 120.427 120.500 -0.075 0.000 3.531 1080 R HA -0.129 4.211 4.340 0.001 0.000 0.280 1080 R C -0.392 175.863 176.300 -0.076 0.000 1.130 1080 R CA 0.253 56.296 56.100 -0.095 0.000 0.757 1080 R CB -2.353 27.955 30.300 0.014 0.000 1.218 1080 R HN 0.134 nan 8.270 nan 0.000 0.454 1081 V N -2.006 117.820 119.914 -0.147 0.000 2.357 1081 V HA 0.577 4.697 4.120 0.001 0.000 0.284 1081 V C -0.110 175.913 176.094 -0.119 0.000 1.018 1081 V CA -0.921 61.353 62.300 -0.042 0.000 0.841 1081 V CB 0.946 32.762 31.823 -0.010 0.000 0.991 1081 V HN 0.103 nan 8.190 nan 0.000 0.437 1082 Y N 3.596 123.925 120.300 0.048 0.000 2.323 1082 Y HA 0.774 5.325 4.550 0.001 0.000 0.331 1082 Y C 1.054 176.996 175.900 0.070 0.000 1.092 1082 Y CA 0.060 58.200 58.100 0.068 0.000 1.150 1082 Y CB 2.102 40.606 38.460 0.075 0.000 1.200 1082 Y HN 0.992 nan 8.280 nan 0.000 0.472 1083 T N -1.422 113.264 114.554 0.220 0.000 2.696 1083 T HA 0.312 4.662 4.350 0.001 0.000 0.291 1083 T C 0.199 175.015 174.700 0.195 0.000 1.095 1083 T CA -0.667 61.532 62.100 0.165 0.000 1.026 1083 T CB 0.970 69.902 68.868 0.107 0.000 1.390 1083 T HN 0.386 nan 8.240 nan 0.000 0.513 1084 I N 0.696 121.366 120.570 0.166 0.000 2.617 1084 I HA 0.039 4.209 4.170 0.001 0.000 0.256 1084 I C 2.228 178.454 176.117 0.182 0.000 1.167 1084 I CA 1.239 62.668 61.300 0.214 0.000 1.469 1084 I CB -0.611 37.499 38.000 0.182 0.000 1.098 1084 I HN 0.533 nan 8.210 nan 0.000 0.436 1085 Q N -0.094 119.777 119.800 0.117 0.000 2.245 1085 Q HA -0.054 4.287 4.340 0.001 0.000 0.201 1085 Q C 2.420 178.522 176.000 0.169 0.000 0.955 1085 Q CA 1.483 57.336 55.803 0.083 0.000 0.870 1085 Q CB -0.396 28.378 28.738 0.060 0.000 0.945 1085 Q HN 0.677 nan 8.270 nan 0.000 0.461 1086 S N 0.211 116.026 115.700 0.191 0.000 2.461 1086 S HA -0.078 4.392 4.470 0.001 0.000 0.228 1086 S C 1.326 176.141 174.600 0.359 0.000 1.005 1086 S CA 0.789 59.125 58.200 0.226 0.000 0.942 1086 S CB 0.072 63.346 63.200 0.124 0.000 0.776 1086 S HN 0.104 nan 8.310 nan 0.000 0.514 1087 D N 1.572 122.196 120.400 0.373 0.000 2.149 1087 D HA 0.040 4.681 4.640 0.001 0.000 0.201 1087 D C 2.025 178.656 176.300 0.553 0.000 0.972 1087 D CA 0.682 54.973 54.000 0.486 0.000 0.835 1087 D CB -0.256 40.861 40.800 0.529 0.000 0.966 1087 D HN 0.306 nan 8.370 nan 0.000 0.476 1088 V N 1.038 121.135 119.914 0.305 0.000 2.407 1088 V HA -0.191 3.930 4.120 0.001 0.000 0.248 1088 V C 2.161 178.469 176.094 0.357 0.000 1.055 1088 V CA 1.155 63.496 62.300 0.068 0.000 1.049 1088 V CB -0.419 31.240 31.823 -0.275 0.000 0.662 1088 V HN 0.404 nan 8.190 nan 0.000 0.455 1089 W N 1.140 122.600 121.300 0.266 0.000 2.355 1089 W HA -0.176 4.484 4.660 0.000 0.000 0.309 1089 W C 2.453 179.274 176.519 0.503 0.000 1.206 1089 W CA 1.952 59.535 57.345 0.396 0.000 1.284 1089 W CB -0.588 29.077 29.460 0.342 0.000 1.145 1089 W HN 0.325 nan 8.180 nan 0.000 0.502 1090 S N 1.016 117.205 115.700 0.815 0.000 2.370 1090 S HA -0.246 4.224 4.470 0.001 0.000 0.226 1090 S C 1.587 176.548 174.600 0.600 0.000 1.033 1090 S CA 1.652 60.294 58.200 0.737 0.000 1.011 1090 S CB -1.188 62.390 63.200 0.630 0.000 0.852 1090 S HN 0.316 nan 8.310 nan 0.000 0.457 1091 F N 2.644 122.851 119.950 0.428 0.000 2.154 1091 F HA -0.142 4.385 4.527 0.000 0.000 0.301 1091 F C 2.208 178.175 175.800 0.277 0.000 1.087 1091 F CA 1.278 59.495 58.000 0.363 0.000 1.274 1091 F CB -0.920 38.336 39.000 0.427 0.000 1.009 1091 F HN 0.224 nan 8.300 nan 0.000 0.485 1092 G N -0.401 108.542 108.800 0.238 0.000 2.418 1092 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 1092 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 1092 G C 1.708 176.813 174.900 0.342 0.000 1.158 1092 G CA 1.132 46.192 45.100 -0.066 0.000 0.771 1092 G HN 0.343 nan 8.290 nan 0.000 0.545 1093 V N 0.844 121.096 119.914 0.564 0.000 2.427 1093 V HA -0.108 4.013 4.120 0.001 0.000 0.248 1093 V C 2.643 179.002 176.094 0.442 0.000 1.051 1093 V CA 1.458 64.025 62.300 0.445 0.000 1.048 1093 V CB -0.499 31.446 31.823 0.204 0.000 0.666 1093 V HN 0.347 nan 8.190 nan 0.000 0.456 1094 L N -0.111 121.339 121.223 0.380 0.000 2.042 1094 L HA -0.153 4.188 4.340 0.001 0.000 0.210 1094 L C 2.204 179.166 176.870 0.154 0.000 1.076 1094 L CA 1.871 56.868 54.840 0.262 0.000 0.749 1094 L CB -0.600 41.528 42.059 0.114 0.000 0.893 1094 L HN 0.198 nan 8.230 nan 0.000 0.432 1095 L N -2.065 119.175 121.223 0.027 0.000 2.046 1095 L HA -0.256 4.085 4.340 0.001 0.000 0.208 1095 L C 2.425 179.517 176.870 0.371 0.000 1.077 1095 L CA 1.837 56.756 54.840 0.131 0.000 0.747 1095 L CB -0.726 41.329 42.059 -0.007 0.000 0.896 1095 L HN 0.526 nan 8.230 nan 0.000 0.432 1096 W N 1.318 122.745 121.300 0.211 0.000 2.358 1096 W HA -0.192 4.468 4.660 0.000 0.000 0.303 1096 W C 2.443 179.074 176.519 0.186 0.000 1.208 1096 W CA 1.592 59.082 57.345 0.241 0.000 1.274 1096 W CB 0.019 29.636 29.460 0.261 0.000 1.138 1096 W HN 0.087 nan 8.180 nan 0.000 0.515 1097 E N 0.113 120.592 120.200 0.466 0.000 2.058 1097 E HA -0.277 4.073 4.350 0.001 0.000 0.194 1097 E C 2.093 178.713 176.600 0.033 0.000 0.997 1097 E CA 1.993 58.561 56.400 0.281 0.000 0.801 1097 E CB -0.533 29.385 29.700 0.363 0.000 0.746 1097 E HN 0.381 nan 8.360 nan 0.000 0.450 1098 I N 0.024 120.614 120.570 0.034 0.000 2.179 1098 I HA -0.239 3.932 4.170 0.001 0.000 0.242 1098 I C 1.550 177.441 176.117 -0.378 0.000 1.088 1098 I CA 1.149 62.355 61.300 -0.157 0.000 1.357 1098 I CB -0.148 37.749 38.000 -0.173 0.000 1.051 1098 I HN 0.033 nan 8.210 nan 0.000 0.409 1099 F N 0.385 120.275 119.950 -0.100 0.000 2.731 1099 F HA 0.011 4.538 4.527 0.001 0.000 0.304 1099 F C 2.058 177.742 175.800 -0.194 0.000 1.133 1099 F CA 0.253 58.182 58.000 -0.119 0.000 1.380 1099 F CB -0.205 38.758 39.000 -0.062 0.000 1.079 1099 F HN 0.065 nan 8.300 nan 0.000 0.550 1100 S N -1.117 114.433 115.700 -0.249 0.000 2.603 1100 S HA 0.191 4.661 4.470 0.001 0.000 0.232 1100 S C 0.608 175.086 174.600 -0.203 0.000 1.016 1100 S CA -0.195 57.804 58.200 -0.335 0.000 0.976 1100 S CB -0.346 62.315 63.200 -0.900 0.000 0.921 1100 S HN 0.238 nan 8.310 nan 0.000 0.516 1101 L N 1.301 122.336 121.223 -0.312 0.000 3.677 1101 L HA -0.224 4.116 4.340 0.001 0.000 0.464 1101 L C 1.164 177.912 176.870 -0.203 0.000 1.278 1101 L CA 0.401 55.013 54.840 -0.381 0.000 0.806 1101 L CB -1.984 39.667 42.059 -0.681 0.000 1.610 1101 L HN 0.800 nan 8.230 nan 0.000 0.867 1102 G N -1.664 107.066 108.800 -0.117 0.000 2.141 1102 G HA2 -0.090 3.870 3.960 0.001 0.000 0.242 1102 G HA3 -0.090 3.870 3.960 0.001 0.000 0.242 1102 G C 0.526 175.450 174.900 0.039 0.000 0.982 1102 G CA 0.216 45.304 45.100 -0.019 0.000 0.662 1102 G HN 1.309 nan 8.290 nan 0.000 0.527 1103 A N -0.311 122.515 122.820 0.009 0.000 2.325 1103 A HA 0.747 5.068 4.320 0.001 0.000 0.260 1103 A C 0.955 178.726 177.584 0.311 0.000 1.133 1103 A CA 1.040 53.141 52.037 0.107 0.000 0.801 1103 A CB 0.558 19.569 19.000 0.018 0.000 1.092 1103 A HN 1.516 nan 8.150 nan 0.000 0.504 1104 S N 0.258 116.156 115.700 0.331 0.000 2.451 1104 S HA 0.582 5.053 4.470 0.001 0.000 0.301 1104 S C -2.632 172.062 174.600 0.156 0.000 1.116 1104 S CA -1.560 56.806 58.200 0.277 0.000 1.093 1104 S CB 0.443 63.745 63.200 0.170 0.000 1.017 1104 S HN 0.447 nan 8.310 nan 0.000 0.482 1105 P HA 0.054 nan 4.420 nan 0.000 0.266 1105 P C -0.917 176.010 177.300 -0.622 0.000 1.193 1105 P CA 0.411 62.995 63.100 -0.860 0.000 0.770 1105 P CB -0.124 30.999 31.700 -0.962 0.000 0.836 1106 Y N -0.259 119.658 120.300 -0.639 0.000 3.001 1106 Y HA -0.175 4.376 4.550 0.000 0.000 0.199 1106 Y C -1.456 174.313 175.900 -0.218 0.000 1.320 1106 Y CA -0.423 57.455 58.100 -0.371 0.000 0.974 1106 Y CB -2.512 35.742 38.460 -0.343 0.000 1.291 1106 Y HN 0.393 nan 8.280 nan 0.000 0.465 1107 P HA 0.158 nan 4.420 nan 0.000 0.264 1107 P C 1.207 178.519 177.300 0.020 0.000 1.193 1107 P CA 1.627 64.738 63.100 0.019 0.000 0.763 1107 P CB 1.215 32.965 31.700 0.083 0.000 0.810 1108 G N 1.749 110.554 108.800 0.009 0.000 2.184 1108 G HA2 -0.217 3.743 3.960 0.001 0.000 0.264 1108 G HA3 -0.217 3.743 3.960 0.001 0.000 0.264 1108 G C 0.007 174.901 174.900 -0.009 0.000 0.975 1108 G CA 0.044 45.147 45.100 0.004 0.000 0.642 1108 G HN 0.554 nan 8.290 nan 0.000 0.536 1109 V N 1.189 121.088 119.914 -0.025 0.000 2.439 1109 V HA 0.400 4.521 4.120 0.001 0.000 0.282 1109 V C 0.694 176.711 176.094 -0.128 0.000 1.039 1109 V CA -0.721 61.547 62.300 -0.052 0.000 0.913 1109 V CB 1.643 33.444 31.823 -0.036 0.000 0.983 1109 V HN 0.296 nan 8.190 nan 0.000 0.460 1110 K N 4.708 125.048 120.400 -0.101 0.000 2.322 1110 K HA 0.381 4.702 4.320 0.001 0.000 0.283 1110 K C -0.517 175.959 176.600 -0.207 0.000 1.042 1110 K CA -0.511 55.703 56.287 -0.122 0.000 0.958 1110 K CB 0.808 33.272 32.500 -0.059 0.000 0.984 1110 K HN 0.426 nan 8.250 nan 0.000 0.473 1111 I N 5.393 125.790 120.570 -0.290 0.000 2.278 1111 I HA 0.029 4.199 4.170 0.001 0.000 0.300 1111 I C 0.100 176.145 176.117 -0.120 0.000 1.174 1111 I CA -0.003 61.052 61.300 -0.408 0.000 1.347 1111 I CB -1.407 36.332 38.000 -0.435 0.000 1.473 1111 I HN 0.706 nan 8.210 nan 0.000 0.595 1112 D N 3.097 123.503 120.400 0.009 0.000 2.798 1112 D HA 0.155 4.795 4.640 0.001 0.000 0.308 1112 D C 0.777 177.116 176.300 0.065 0.000 1.187 1112 D CA -0.558 53.458 54.000 0.027 0.000 1.033 1112 D CB 0.727 41.529 40.800 0.003 0.000 1.445 1112 D HN 0.001 nan 8.370 nan 0.000 0.550 1113 E N 0.042 120.251 120.200 0.015 0.000 2.086 1113 E HA -0.252 4.098 4.350 0.001 0.000 0.200 1113 E C 1.479 178.091 176.600 0.020 0.000 1.012 1113 E CA 2.142 58.543 56.400 0.001 0.000 0.812 1113 E CB -0.123 29.575 29.700 -0.002 0.000 0.743 1113 E HN 0.542 nan 8.360 nan 0.000 0.453 1114 E N -0.739 119.480 120.200 0.032 0.000 2.077 1114 E HA -0.195 4.155 4.350 0.001 0.000 0.193 1114 E C 2.006 178.625 176.600 0.031 0.000 0.989 1114 E CA 1.057 57.474 56.400 0.027 0.000 0.800 1114 E CB -0.434 29.283 29.700 0.028 0.000 0.746 1114 E HN 0.333 nan 8.360 nan 0.000 0.452 1115 F N 2.075 121.966 119.950 -0.099 0.000 2.026 1115 F HA -0.276 4.252 4.527 0.001 0.000 0.296 1115 F C 2.336 178.052 175.800 -0.139 0.000 1.133 1115 F CA 1.461 59.367 58.000 -0.157 0.000 1.188 1115 F CB -0.839 38.037 39.000 -0.207 0.000 0.968 1115 F HN 0.015 nan 8.300 nan 0.000 0.476 1116 C N 1.237 120.356 119.300 -0.303 0.000 2.385 1116 C HA -0.252 4.208 4.460 0.001 0.000 0.275 1116 C C 2.884 177.788 174.990 -0.144 0.000 1.199 1116 C CA 1.638 60.453 59.018 -0.337 0.000 1.782 1116 C CB -1.715 25.904 27.740 -0.202 0.000 2.068 1116 C HN 0.601 nan 8.230 nan 0.000 0.471 1117 R N 0.578 121.044 120.500 -0.055 0.000 2.066 1117 R HA -0.082 4.258 4.340 0.001 0.000 0.232 1117 R C 2.554 178.795 176.300 -0.097 0.000 1.131 1117 R CA 1.158 57.247 56.100 -0.018 0.000 0.955 1117 R CB -0.304 29.997 30.300 0.001 0.000 0.851 1117 R HN 0.445 nan 8.270 nan 0.000 0.432 1118 R N 0.581 120.998 120.500 -0.138 0.000 2.105 1118 R HA -0.125 4.215 4.340 0.001 0.000 0.239 1118 R C 2.339 178.537 176.300 -0.170 0.000 1.135 1118 R CA 1.237 57.257 56.100 -0.132 0.000 0.967 1118 R CB -0.461 29.773 30.300 -0.111 0.000 0.861 1118 R HN 0.353 nan 8.270 nan 0.000 0.442 1119 L N 0.621 121.664 121.223 -0.299 0.000 2.017 1119 L HA -0.223 4.117 4.340 0.001 0.000 0.208 1119 L C 2.736 179.531 176.870 -0.126 0.000 1.073 1119 L CA 1.535 56.225 54.840 -0.251 0.000 0.745 1119 L CB -0.486 41.316 42.059 -0.427 0.000 0.894 1119 L HN 0.184 nan 8.230 nan 0.000 0.432 1120 K N 0.529 120.844 120.400 -0.140 0.000 2.032 1120 K HA -0.235 4.086 4.320 0.001 0.000 0.209 1120 K C 1.882 178.426 176.600 -0.094 0.000 1.048 1120 K CA 1.781 57.988 56.287 -0.133 0.000 0.927 1120 K CB -0.072 32.312 32.500 -0.193 0.000 0.712 1120 K HN 0.323 nan 8.250 nan 0.000 0.441 1121 E N -1.197 118.953 120.200 -0.084 0.000 2.219 1121 E HA -0.160 4.190 4.350 0.001 0.000 0.198 1121 E C 0.922 177.496 176.600 -0.043 0.000 0.998 1121 E CA 0.995 57.359 56.400 -0.060 0.000 0.818 1121 E CB -0.047 29.623 29.700 -0.051 0.000 0.741 1121 E HN 0.703 nan 8.360 nan 0.000 0.477 1122 G N 0.767 109.546 108.800 -0.035 0.000 2.164 1122 G HA2 -0.168 3.792 3.960 0.001 0.000 0.154 1122 G HA3 -0.168 3.792 3.960 0.001 0.000 0.154 1122 G C 0.133 175.036 174.900 0.005 0.000 1.014 1122 G CA -0.040 45.055 45.100 -0.008 0.000 0.683 1122 G HN 0.129 nan 8.290 nan 0.000 0.500 1123 T N 2.391 116.937 114.554 -0.013 0.000 2.870 1123 T HA 0.594 4.945 4.350 0.001 0.000 0.300 1123 T C 0.430 175.139 174.700 0.015 0.000 0.989 1123 T CA 0.170 62.270 62.100 -0.001 0.000 1.139 1123 T CB 1.250 70.104 68.868 -0.023 0.000 0.920 1123 T HN 0.320 nan 8.240 nan 0.000 0.537 1124 R N 1.929 122.451 120.500 0.037 0.000 2.836 1124 R HA 0.475 4.816 4.340 0.001 0.000 0.269 1124 R C -0.160 176.147 176.300 0.012 0.000 1.010 1124 R CA -0.999 55.098 56.100 -0.005 0.000 0.930 1124 R CB 1.381 31.723 30.300 0.070 0.000 1.218 1124 R HN 0.588 nan 8.270 nan 0.000 0.473 1125 M N 1.204 120.702 119.600 -0.170 0.000 2.240 1125 M HA 0.264 4.745 4.480 0.001 0.000 0.333 1125 M C 0.923 177.359 176.300 0.227 0.000 1.110 1125 M CA 0.212 55.427 55.300 -0.142 0.000 1.173 1125 M CB 0.625 32.822 32.600 -0.671 0.000 1.458 1125 M HN 0.253 nan 8.290 nan 0.000 0.458 1126 R N 1.158 121.778 120.500 0.200 0.000 2.528 1126 R HA 0.545 4.886 4.340 0.001 0.000 0.271 1126 R C -0.560 175.795 176.300 0.092 0.000 1.056 1126 R CA -0.483 55.723 56.100 0.177 0.000 1.117 1126 R CB 0.864 31.211 30.300 0.078 0.000 1.085 1126 R HN 0.815 nan 8.270 nan 0.000 0.530 1127 A N 4.290 126.756 122.820 -0.590 0.000 2.540 1127 A HA 0.197 4.517 4.320 0.001 0.000 0.239 1127 A C -1.978 175.470 177.584 -0.228 0.000 1.061 1127 A CA -0.906 50.655 52.037 -0.792 0.000 0.758 1127 A CB -0.349 17.961 19.000 -1.149 0.000 0.991 1127 A HN 0.640 nan 8.150 nan 0.000 0.502 1128 P HA 0.158 nan 4.420 nan 0.000 0.274 1128 P C -0.303 176.831 177.300 -0.277 0.000 1.246 1128 P CA -0.377 62.505 63.100 -0.363 0.000 0.795 1128 P CB 0.686 31.955 31.700 -0.718 0.000 1.006 1129 D N -0.030 120.168 120.400 -0.337 0.000 2.221 1129 D HA -0.151 4.489 4.640 0.001 0.000 0.204 1129 D C 0.722 176.646 176.300 -0.626 0.000 0.982 1129 D CA 1.931 55.619 54.000 -0.521 0.000 0.857 1129 D CB -0.317 40.023 40.800 -0.768 0.000 0.934 1129 D HN 0.508 nan 8.370 nan 0.000 0.475 1130 Y N -0.519 119.698 120.300 -0.138 0.000 2.660 1130 Y HA 0.235 4.785 4.550 0.001 0.000 0.254 1130 Y C 1.017 177.015 175.900 0.162 0.000 1.176 1130 Y CA -0.472 57.604 58.100 -0.040 0.000 1.195 1130 Y CB 0.153 38.463 38.460 -0.250 0.000 1.190 1130 Y HN -0.281 nan 8.280 nan 0.000 0.535 1131 T N 0.973 115.623 114.554 0.161 0.000 2.816 1131 T HA 0.398 4.749 4.350 0.001 0.000 0.282 1131 T C 0.504 175.190 174.700 -0.024 0.000 0.993 1131 T CA -0.136 61.976 62.100 0.020 0.000 0.994 1131 T CB 0.709 69.506 68.868 -0.118 0.000 1.025 1131 T HN 0.356 nan 8.240 nan 0.000 0.529 1132 T N 1.070 115.549 114.554 -0.126 0.000 2.940 1132 T HA 0.515 4.865 4.350 0.001 0.000 0.288 1132 T C -2.059 172.619 174.700 -0.037 0.000 1.033 1132 T CA -1.815 60.255 62.100 -0.050 0.000 1.033 1132 T CB 1.298 70.140 68.868 -0.043 0.000 1.079 1132 T HN 0.282 nan 8.240 nan 0.000 0.496 1133 P HA -0.129 nan 4.420 nan 0.000 0.216 1133 P C 1.190 178.515 177.300 0.042 0.000 1.157 1133 P CA 1.264 64.392 63.100 0.047 0.000 0.880 1133 P CB 0.060 31.780 31.700 0.034 0.000 0.791 1134 E N -1.362 118.844 120.200 0.010 0.000 2.058 1134 E HA -0.202 4.148 4.350 0.001 0.000 0.194 1134 E C 1.957 178.557 176.600 0.001 0.000 0.997 1134 E CA 1.340 57.752 56.400 0.021 0.000 0.801 1134 E CB -0.894 28.816 29.700 0.017 0.000 0.746 1134 E HN 0.143 nan 8.360 nan 0.000 0.450 1135 M N -0.745 118.797 119.600 -0.096 0.000 2.229 1135 M HA -0.093 4.387 4.480 0.001 0.000 0.264 1135 M C 1.845 178.058 176.300 -0.145 0.000 1.063 1135 M CA 1.271 56.444 55.300 -0.211 0.000 1.114 1135 M CB -0.243 31.988 32.600 -0.616 0.000 1.387 1135 M HN 0.205 nan 8.290 nan 0.000 0.420 1136 Y N 0.078 120.259 120.300 -0.198 0.000 2.263 1136 Y HA -0.174 4.377 4.550 0.001 0.000 0.292 1136 Y C 2.317 178.138 175.900 -0.132 0.000 1.130 1136 Y CA 1.983 60.002 58.100 -0.135 0.000 1.179 1136 Y CB -0.627 37.796 38.460 -0.061 0.000 0.998 1136 Y HN 0.388 nan 8.280 nan 0.000 0.532 1137 Q N -0.180 119.502 119.800 -0.196 0.000 2.167 1137 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 1137 Q C 1.934 177.763 176.000 -0.286 0.000 0.970 1137 Q CA 2.344 57.986 55.803 -0.269 0.000 0.855 1137 Q CB -0.585 28.079 28.738 -0.122 0.000 0.911 1137 Q HN 0.433 nan 8.270 nan 0.000 0.438 1138 T N 0.240 114.668 114.554 -0.211 0.000 2.777 1138 T HA -0.100 4.250 4.350 0.001 0.000 0.266 1138 T C 1.697 176.176 174.700 -0.368 0.000 1.040 1138 T CA 1.572 63.557 62.100 -0.191 0.000 1.141 1138 T CB -0.165 68.695 68.868 -0.013 0.000 0.868 1138 T HN 0.300 nan 8.240 nan 0.000 0.444 1139 M N 0.533 119.814 119.600 -0.533 0.000 2.086 1139 M HA 0.013 4.493 4.480 0.001 0.000 0.261 1139 M C 2.203 177.663 176.300 -1.399 0.000 1.067 1139 M CA 1.557 56.203 55.300 -1.091 0.000 1.116 1139 M CB -0.610 31.355 32.600 -1.059 0.000 1.348 1139 M HN 0.159 nan 8.290 nan 0.000 0.407 1140 L N -0.094 120.609 121.223 -0.866 0.000 2.079 1140 L HA -0.255 4.085 4.340 0.001 0.000 0.210 1140 L C 1.945 178.622 176.870 -0.323 0.000 1.081 1140 L CA 0.958 55.514 54.840 -0.473 0.000 0.752 1140 L CB -0.859 40.954 42.059 -0.409 0.000 0.896 1140 L HN 0.319 nan 8.230 nan 0.000 0.433 1141 D N -0.554 119.653 120.400 -0.323 0.000 2.117 1141 D HA -0.144 4.497 4.640 0.001 0.000 0.198 1141 D C 2.244 178.450 176.300 -0.157 0.000 0.982 1141 D CA 1.230 55.125 54.000 -0.175 0.000 0.828 1141 D CB -0.292 40.403 40.800 -0.175 0.000 0.967 1141 D HN 0.370 nan 8.370 nan 0.000 0.464 1142 C N 0.336 119.440 119.300 -0.327 0.000 2.432 1142 C HA -0.100 4.360 4.460 0.001 0.000 0.280 1142 C C 1.645 176.527 174.990 -0.180 0.000 1.353 1142 C CA -0.142 58.718 59.018 -0.265 0.000 1.766 1142 C CB -0.904 26.628 27.740 -0.346 0.000 1.924 1142 C HN 0.438 nan 8.230 nan 0.000 0.509 1143 W N 0.669 121.785 121.300 -0.306 0.000 3.391 1143 W HA 0.254 4.914 4.660 0.000 0.000 0.372 1143 W C 0.989 177.503 176.519 -0.009 0.000 1.171 1143 W CA -0.599 56.368 57.345 -0.630 0.000 1.862 1143 W CB -1.682 27.137 29.460 -1.068 0.000 1.048 1143 W HN 0.451 nan 8.180 nan 0.000 0.726 1144 H N 0.323 119.512 119.070 0.199 0.000 3.001 1144 H HA 0.032 4.589 4.556 0.001 0.000 0.334 1144 H C 1.547 177.052 175.328 0.295 0.000 1.034 1144 H CA 1.543 57.703 56.048 0.186 0.000 1.420 1144 H CB 1.112 30.927 29.762 0.087 0.000 1.405 1144 H HN 0.224 nan 8.280 nan 0.000 0.593 1145 G N 4.534 113.480 108.800 0.243 0.000 2.450 1145 G HA2 -0.164 3.796 3.960 0.001 0.000 0.220 1145 G HA3 -0.164 3.796 3.960 0.001 0.000 0.220 1145 G C 0.564 175.649 174.900 0.309 0.000 1.130 1145 G CA 0.333 45.589 45.100 0.261 0.000 0.760 1145 G HN 0.530 nan 8.290 nan 0.000 0.557 1146 E N 0.180 120.708 120.200 0.547 0.000 2.081 1146 E HA 0.278 4.628 4.350 0.001 0.000 0.276 1146 E C -1.580 175.072 176.600 0.087 0.000 0.950 1146 E CA -2.500 54.028 56.400 0.212 0.000 0.776 1146 E CB 1.963 31.736 29.700 0.121 0.000 1.094 1146 E HN -0.043 nan 8.360 nan 0.000 0.402 1147 P HA -0.241 nan 4.420 nan 0.000 0.217 1147 P C 1.336 178.625 177.300 -0.018 0.000 1.158 1147 P CA 1.993 65.124 63.100 0.052 0.000 0.887 1147 P CB 0.210 31.933 31.700 0.040 0.000 0.792 1148 S N -1.632 114.039 115.700 -0.048 0.000 2.442 1148 S HA -0.183 4.288 4.470 0.001 0.000 0.236 1148 S C 1.765 176.277 174.600 -0.146 0.000 1.007 1148 S CA 0.967 59.121 58.200 -0.076 0.000 0.965 1148 S CB -0.937 62.226 63.200 -0.062 0.000 0.773 1148 S HN 0.126 nan 8.310 nan 0.000 0.504 1149 Q N 0.692 120.330 119.800 -0.271 0.000 2.408 1149 Q HA 0.262 4.602 4.340 0.001 0.000 0.205 1149 Q C 0.325 176.130 176.000 -0.325 0.000 0.919 1149 Q CA 0.224 55.742 55.803 -0.474 0.000 0.932 1149 Q CB 0.047 28.024 28.738 -1.269 0.000 1.058 1149 Q HN 0.645 nan 8.270 nan 0.000 0.517 1150 R N 2.042 122.448 120.500 -0.157 0.000 2.539 1150 R HA 0.184 4.525 4.340 0.001 0.000 0.275 1150 R C -2.017 174.219 176.300 -0.107 0.000 1.077 1150 R CA -1.351 54.713 56.100 -0.060 0.000 1.097 1150 R CB -0.055 30.259 30.300 0.024 0.000 1.018 1150 R HN 0.019 nan 8.270 nan 0.000 0.483 1151 P HA -0.019 nan 4.420 nan 0.000 0.274 1151 P C -0.481 176.704 177.300 -0.191 0.000 1.260 1151 P CA -0.239 62.779 63.100 -0.137 0.000 0.793 1151 P CB 0.512 32.132 31.700 -0.133 0.000 1.048 1152 T N -2.980 111.478 114.554 -0.158 0.000 2.928 1152 T HA 0.319 4.669 4.350 0.001 0.000 0.284 1152 T C 1.047 175.635 174.700 -0.186 0.000 1.008 1152 T CA -0.451 61.544 62.100 -0.175 0.000 1.057 1152 T CB 0.200 69.034 68.868 -0.058 0.000 1.018 1152 T HN 0.075 nan 8.240 nan 0.000 0.493 1153 F N 1.087 120.988 119.950 -0.082 0.000 2.202 1153 F HA -0.062 4.465 4.527 0.001 0.000 0.301 1153 F C 2.933 178.685 175.800 -0.079 0.000 1.082 1153 F CA 1.281 59.193 58.000 -0.147 0.000 1.313 1153 F CB -0.955 37.952 39.000 -0.156 0.000 1.024 1153 F HN 0.586 nan 8.300 nan 0.000 0.495 1154 S N -0.368 115.409 115.700 0.128 0.000 2.356 1154 S HA -0.197 4.274 4.470 0.001 0.000 0.223 1154 S C 1.921 176.574 174.600 0.087 0.000 1.032 1154 S CA 1.451 59.710 58.200 0.099 0.000 1.005 1154 S CB -0.347 62.898 63.200 0.074 0.000 0.867 1154 S HN 0.463 nan 8.310 nan 0.000 0.449 1155 E N 0.934 121.163 120.200 0.048 0.000 2.110 1155 E HA -0.086 4.264 4.350 0.001 0.000 0.193 1155 E C 2.030 178.685 176.600 0.092 0.000 0.988 1155 E CA 0.838 57.265 56.400 0.045 0.000 0.804 1155 E CB -0.289 29.404 29.700 -0.011 0.000 0.745 1155 E HN 0.403 nan 8.360 nan 0.000 0.458 1156 L N 0.507 121.773 121.223 0.072 0.000 2.083 1156 L HA -0.177 4.163 4.340 0.001 0.000 0.209 1156 L C 2.441 179.450 176.870 0.232 0.000 1.083 1156 L CA 0.660 55.581 54.840 0.135 0.000 0.752 1156 L CB -0.323 41.739 42.059 0.004 0.000 0.899 1156 L HN 0.062 nan 8.230 nan 0.000 0.433 1157 V N -0.088 119.952 119.914 0.210 0.000 2.295 1157 V HA -0.281 3.839 4.120 0.001 0.000 0.246 1157 V C 2.520 178.821 176.094 0.345 0.000 1.049 1157 V CA 2.027 64.518 62.300 0.318 0.000 1.024 1157 V CB -0.446 31.506 31.823 0.215 0.000 0.648 1157 V HN 0.467 nan 8.190 nan 0.000 0.447 1158 E N 0.444 120.778 120.200 0.223 0.000 2.023 1158 E HA -0.297 4.054 4.350 0.001 0.000 0.196 1158 E C 2.143 178.829 176.600 0.144 0.000 1.003 1158 E CA 2.282 58.779 56.400 0.162 0.000 0.809 1158 E CB -0.602 29.172 29.700 0.123 0.000 0.755 1158 E HN 0.737 nan 8.360 nan 0.000 0.449 1159 H N 0.072 119.183 119.070 0.068 0.000 2.265 1159 H HA -0.078 4.478 4.556 0.001 0.000 0.295 1159 H C 2.049 177.401 175.328 0.039 0.000 1.084 1159 H CA 2.411 58.484 56.048 0.042 0.000 1.261 1159 H CB -0.527 29.259 29.762 0.041 0.000 1.360 1159 H HN 0.242 nan 8.280 nan 0.000 0.487 1160 L N -0.595 120.635 121.223 0.011 0.000 2.131 1160 L HA -0.079 4.261 4.340 0.001 0.000 0.210 1160 L C 2.791 179.522 176.870 -0.231 0.000 1.092 1160 L CA 0.974 55.786 54.840 -0.046 0.000 0.759 1160 L CB -0.745 41.477 42.059 0.272 0.000 0.903 1160 L HN 0.508 nan 8.230 nan 0.000 0.435 1161 G N -0.043 108.604 108.800 -0.255 0.000 2.432 1161 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 1161 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 1161 G C 1.403 176.098 174.900 -0.342 0.000 1.135 1161 G CA 0.645 45.408 45.100 -0.562 0.000 0.767 1161 G HN 0.361 nan 8.290 nan 0.000 0.550 1162 N N 0.431 119.003 118.700 -0.214 0.000 2.305 1162 N HA 0.050 4.791 4.740 0.001 0.000 0.179 1162 N C 2.228 177.625 175.510 -0.189 0.000 1.019 1162 N CA 0.299 53.251 53.050 -0.164 0.000 0.869 1162 N CB -0.308 38.120 38.487 -0.098 0.000 1.000 1162 N HN 0.257 nan 8.380 nan 0.000 0.431 1163 L N 0.607 121.675 121.223 -0.257 0.000 2.261 1163 L HA -0.093 4.248 4.340 0.001 0.000 0.216 1163 L C 1.988 178.764 176.870 -0.157 0.000 1.114 1163 L CA 0.512 55.219 54.840 -0.221 0.000 0.777 1163 L CB -0.219 41.672 42.059 -0.281 0.000 0.910 1163 L HN 0.110 nan 8.230 nan 0.000 0.440 1164 L N -0.940 120.164 121.223 -0.198 0.000 2.375 1164 L HA 0.071 4.411 4.340 0.001 0.000 0.215 1164 L C 1.426 178.201 176.870 -0.158 0.000 1.108 1164 L CA 1.033 55.763 54.840 -0.184 0.000 0.830 1164 L CB -0.183 41.700 42.059 -0.294 0.000 0.959 1164 L HN 0.201 nan 8.230 nan 0.000 0.457 1165 Q N 0.000 119.706 119.800 -0.157 0.000 2.315 1165 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 1165 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 1165 Q CB 0.000 28.673 28.738 -0.108 0.000 1.108 1165 Q HN 0.000 nan 8.270 nan 0.000 0.481