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 3c7q_1_A DATA FIRST_RESID 819 DATA SEQUENCE RLPYDASKWE FPRDRLKLGK PLGRGAFGQV IEADAFGIDK TATXRTVAVK DATA SEQUENCE MLKEGATHSE HRALMSELKI LIHIGHHLNV VNLLGACTKP GGPLMVIVEF DATA SEQUENCE CKFGNLSTYL RSKRNEFVPY KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD FLTLEHLIXY SFQVAKGMEF DATA SEQUENCE LASRKXIHRD LAARNILLSE KNVVKICDFX XXXDIXKDPD XVRKGDARLP DATA SEQUENCE LKWMAPETIF DRVYTIQSDV WSFGVLLWEI FSLGASPYPG VKIDEEFCRR DATA SEQUENCE LKEGTRMRAP DYTTPEMYQT MLDCWHGEPS QRPTFSELVE HLGNLLQANA DATA SEQUENCE QQD 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 819 R HA 0.000 nan 4.340 nan 0.000 0.208 819 R C 0.000 176.314 176.300 0.023 0.000 0.893 819 R CA 0.000 56.103 56.100 0.004 0.000 0.921 819 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 820 L N 3.894 125.134 121.223 0.028 0.000 2.473 820 L HA 0.367 4.707 4.340 -0.001 0.000 0.268 820 L C -1.980 174.944 176.870 0.090 0.000 1.215 820 L CA -1.752 53.121 54.840 0.054 0.000 0.823 820 L CB 0.182 42.276 42.059 0.058 0.000 1.099 820 L HN 0.243 nan 8.230 nan 0.000 0.483 821 P HA -0.060 nan 4.420 nan 0.000 0.267 821 P C -1.532 175.893 177.300 0.208 0.000 1.201 821 P CA 0.289 63.470 63.100 0.136 0.000 0.775 821 P CB 0.205 31.965 31.700 0.099 0.000 0.854 822 Y N 1.358 121.706 120.300 0.080 0.000 2.329 822 Y HA 0.297 4.847 4.550 -0.001 0.000 0.328 822 Y C -0.822 175.168 175.900 0.150 0.000 0.992 822 Y CA -1.103 57.065 58.100 0.112 0.000 1.151 822 Y CB 1.129 39.638 38.460 0.081 0.000 1.150 822 Y HN 0.209 nan 8.280 nan 0.000 0.450 823 D N 5.228 125.472 120.400 -0.260 0.000 2.453 823 D HA 0.275 4.915 4.640 -0.001 0.000 0.223 823 D C 0.878 176.885 176.300 -0.488 0.000 1.183 823 D CA 0.577 54.431 54.000 -0.243 0.000 0.933 823 D CB 1.185 41.931 40.800 -0.089 0.000 1.038 823 D HN 0.809 nan 8.370 nan 0.000 0.513 824 A N 2.973 125.531 122.820 -0.436 0.000 2.019 824 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 824 A C 2.213 179.725 177.584 -0.120 0.000 1.164 824 A CA 1.538 53.430 52.037 -0.242 0.000 0.644 824 A CB -0.245 18.779 19.000 0.040 0.000 0.805 824 A HN 0.526 nan 8.150 nan 0.000 0.449 825 S N -0.437 115.185 115.700 -0.130 0.000 2.353 825 S HA -0.225 4.244 4.470 -0.001 0.000 0.222 825 S C 2.148 176.636 174.600 -0.186 0.000 1.035 825 S CA 1.941 60.069 58.200 -0.119 0.000 1.025 825 S CB -0.315 62.819 63.200 -0.110 0.000 0.902 825 S HN 0.610 nan 8.310 nan 0.000 0.440 826 K N -1.308 118.904 120.400 -0.314 0.000 2.057 826 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 826 K C 1.534 177.772 176.600 -0.602 0.000 1.049 826 K CA 1.681 57.619 56.287 -0.581 0.000 0.931 826 K CB -0.146 31.816 32.500 -0.897 0.000 0.714 826 K HN 0.596 nan 8.250 nan 0.000 0.440 827 W N 0.226 121.466 121.300 -0.100 0.000 2.871 827 W HA 0.170 4.830 4.660 -0.001 0.000 0.267 827 W C 0.149 176.747 176.519 0.131 0.000 1.180 827 W CA -0.834 56.515 57.345 0.007 0.000 1.463 827 W CB 0.436 29.901 29.460 0.009 0.000 0.966 827 W HN -0.078 nan 8.180 nan 0.000 0.605 828 E N 1.453 121.839 120.200 0.311 0.000 2.366 828 E HA 0.098 4.448 4.350 -0.001 0.000 0.266 828 E C -1.131 175.646 176.600 0.296 0.000 1.015 828 E CA -0.081 56.521 56.400 0.336 0.000 0.906 828 E CB 0.156 30.007 29.700 0.251 0.000 0.979 828 E HN -0.067 nan 8.360 nan 0.000 0.443 829 F N 5.882 125.921 119.950 0.147 0.000 2.469 829 F HA 0.527 5.053 4.527 -0.001 0.000 0.332 829 F C -2.212 173.637 175.800 0.081 0.000 1.103 829 F CA -2.733 55.325 58.000 0.096 0.000 0.979 829 F CB 1.500 40.558 39.000 0.097 0.000 1.137 829 F HN 0.397 nan 8.300 nan 0.000 0.463 830 P HA 0.268 nan 4.420 nan 0.000 0.276 830 P C 0.110 177.310 177.300 -0.168 0.000 1.235 830 P CA -0.118 62.808 63.100 -0.290 0.000 0.772 830 P CB 0.801 32.294 31.700 -0.346 0.000 0.871 831 R N 2.142 122.637 120.500 -0.010 0.000 2.152 831 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 831 R C 1.130 177.452 176.300 0.036 0.000 1.117 831 R CA 1.679 57.812 56.100 0.055 0.000 0.981 831 R CB -0.401 29.930 30.300 0.052 0.000 0.870 831 R HN 0.625 nan 8.270 nan 0.000 0.451 832 D N -0.149 120.244 120.400 -0.012 0.000 2.363 832 D HA -0.107 4.533 4.640 -0.001 0.000 0.226 832 D C 1.040 177.345 176.300 0.008 0.000 1.020 832 D CA 0.585 54.583 54.000 -0.003 0.000 0.892 832 D CB -0.080 40.711 40.800 -0.014 0.000 0.900 832 D HN 0.110 nan 8.370 nan 0.000 0.531 833 R N -0.674 119.819 120.500 -0.012 0.000 2.427 833 R HA 0.266 4.605 4.340 -0.001 0.000 0.262 833 R C -0.388 176.100 176.300 0.314 0.000 0.943 833 R CA -0.511 55.652 56.100 0.105 0.000 1.081 833 R CB 0.437 30.716 30.300 -0.035 0.000 1.166 833 R HN 0.076 nan 8.270 nan 0.000 0.534 834 L N 1.827 123.202 121.223 0.253 0.000 2.305 834 L HA 0.285 4.625 4.340 -0.001 0.000 0.284 834 L C -0.760 176.181 176.870 0.118 0.000 1.013 834 L CA -0.856 54.128 54.840 0.240 0.000 0.819 834 L CB 1.324 43.537 42.059 0.257 0.000 1.227 834 L HN -0.110 nan 8.230 nan 0.000 0.417 835 K N 5.792 126.243 120.400 0.085 0.000 2.449 835 K HA 0.576 4.896 4.320 -0.001 0.000 0.257 835 K C -1.491 175.117 176.600 0.015 0.000 0.989 835 K CA -0.346 55.965 56.287 0.041 0.000 0.916 835 K CB 0.689 33.206 32.500 0.028 0.000 1.136 835 K HN 0.570 nan 8.250 nan 0.000 0.439 836 L N 3.381 124.611 121.223 0.011 0.000 2.426 836 L HA 0.417 4.757 4.340 -0.001 0.000 0.271 836 L C 0.976 177.835 176.870 -0.018 0.000 1.169 836 L CA 0.024 54.861 54.840 -0.005 0.000 0.836 836 L CB 0.946 43.007 42.059 0.003 0.000 1.112 836 L HN 0.984 nan 8.230 nan 0.000 0.465 837 G N 2.252 111.031 108.800 -0.034 0.000 3.247 837 G HA2 0.365 4.324 3.960 -0.001 0.000 0.163 837 G HA3 0.365 4.324 3.960 -0.001 0.000 0.163 837 G C -0.737 174.147 174.900 -0.027 0.000 1.206 837 G CA -0.602 44.476 45.100 -0.037 0.000 0.918 837 G HN 0.451 nan 8.290 nan 0.000 0.625 838 K N 0.995 121.378 120.400 -0.028 0.000 2.118 838 K HA 0.359 4.679 4.320 -0.001 0.000 0.264 838 K C -2.433 174.164 176.600 -0.006 0.000 1.000 838 K CA -1.344 54.935 56.287 -0.012 0.000 0.929 838 K CB 1.376 33.872 32.500 -0.006 0.000 1.021 838 K HN 0.092 nan 8.250 nan 0.000 0.463 839 P HA -0.010 nan 4.420 nan 0.000 0.268 839 P C 0.038 177.354 177.300 0.027 0.000 1.204 839 P CA 0.263 63.370 63.100 0.012 0.000 0.768 839 P CB 0.504 32.212 31.700 0.014 0.000 0.842 840 L N 1.485 122.731 121.223 0.039 0.000 2.209 840 L HA 0.269 4.608 4.340 -0.001 0.000 0.207 840 L C 1.236 178.139 176.870 0.055 0.000 1.094 840 L CA 0.920 55.799 54.840 0.065 0.000 0.790 840 L CB -0.323 41.797 42.059 0.100 0.000 0.932 840 L HN 0.549 nan 8.230 nan 0.000 0.447 841 G N -0.578 108.249 108.800 0.044 0.000 2.616 841 G HA2 0.510 4.470 3.960 -0.001 0.000 0.294 841 G HA3 0.510 4.470 3.960 -0.001 0.000 0.294 841 G C -1.830 173.098 174.900 0.046 0.000 1.489 841 G CA -0.606 44.526 45.100 0.054 0.000 0.836 841 G HN -0.122 nan 8.290 nan 0.000 0.527 842 R N 0.013 120.549 120.500 0.060 0.000 2.575 842 R HA 0.722 5.061 4.340 -0.001 0.000 0.293 842 R C 0.043 176.393 176.300 0.083 0.000 0.983 842 R CA -0.235 55.897 56.100 0.052 0.000 0.887 842 R CB 2.021 32.338 30.300 0.029 0.000 1.184 842 R HN 0.969 nan 8.270 nan 0.000 0.445 843 G N 0.404 109.267 108.800 0.104 0.000 3.015 843 G HA2 0.485 4.444 3.960 -0.001 0.000 0.281 843 G HA3 0.485 4.444 3.960 -0.001 0.000 0.281 843 G C 0.255 175.147 174.900 -0.014 0.000 1.386 843 G CA -0.106 45.077 45.100 0.138 0.000 0.959 843 G HN 0.649 nan 8.290 nan 0.000 0.522 844 A N -0.967 121.750 122.820 -0.172 0.000 1.948 844 A HA 0.068 4.388 4.320 -0.001 0.000 0.220 844 A C 1.591 178.778 177.584 -0.660 0.000 1.177 844 A CA 1.935 53.624 52.037 -0.580 0.000 0.636 844 A CB -0.449 17.914 19.000 -1.060 0.000 0.815 844 A HN 0.515 nan 8.150 nan 0.000 0.449 845 F N -2.202 117.809 119.950 0.100 0.000 2.728 845 F HA 0.482 5.008 4.527 -0.001 0.000 0.314 845 F C 1.158 176.982 175.800 0.040 0.000 1.094 845 F CA 0.204 58.244 58.000 0.067 0.000 1.217 845 F CB 0.512 39.558 39.000 0.077 0.000 1.056 845 F HN 0.409 nan 8.300 nan 0.000 0.577 846 G N 0.130 109.021 108.800 0.151 0.000 2.321 846 G HA2 0.487 4.446 3.960 -0.001 0.000 0.296 846 G HA3 0.487 4.446 3.960 -0.001 0.000 0.296 846 G C -1.985 172.936 174.900 0.035 0.000 1.287 846 G CA -0.892 44.251 45.100 0.072 0.000 0.846 846 G HN 0.056 nan 8.290 nan 0.000 0.508 847 Q N -1.414 118.385 119.800 -0.001 0.000 2.451 847 Q HA 0.781 5.120 4.340 -0.001 0.000 0.281 847 Q C -1.665 174.312 176.000 -0.038 0.000 1.099 847 Q CA -1.128 54.669 55.803 -0.009 0.000 0.806 847 Q CB 2.914 31.655 28.738 0.004 0.000 1.419 847 Q HN 0.533 nan 8.270 nan 0.000 0.427 848 V N 2.387 122.281 119.914 -0.032 0.000 2.407 848 V HA 0.403 4.523 4.120 -0.001 0.000 0.291 848 V C -0.736 175.356 176.094 -0.003 0.000 1.018 848 V CA -0.733 61.547 62.300 -0.033 0.000 0.842 848 V CB 1.465 33.260 31.823 -0.047 0.000 0.996 848 V HN 0.665 nan 8.190 nan 0.000 0.426 849 I N 3.178 123.744 120.570 -0.006 0.000 2.460 849 I HA 0.440 4.609 4.170 -0.001 0.000 0.298 849 I C 0.440 176.545 176.117 -0.020 0.000 0.989 849 I CA -0.783 60.512 61.300 -0.008 0.000 1.173 849 I CB 1.601 39.594 38.000 -0.013 0.000 1.338 849 I HN 0.691 nan 8.210 nan 0.000 0.456 850 E N 3.447 123.622 120.200 -0.042 0.000 2.354 850 E HA 0.565 4.915 4.350 -0.001 0.000 0.269 850 E C -0.894 175.625 176.600 -0.135 0.000 1.036 850 E CA -0.259 56.060 56.400 -0.136 0.000 0.876 850 E CB 1.088 30.681 29.700 -0.178 0.000 1.009 850 E HN 0.797 nan 8.360 nan 0.000 0.416 851 A N 4.001 126.714 122.820 -0.179 0.000 2.612 851 A HA 0.398 4.717 4.320 -0.001 0.000 0.293 851 A C -1.618 175.893 177.584 -0.121 0.000 1.075 851 A CA -0.834 51.136 52.037 -0.110 0.000 0.680 851 A CB 1.724 20.691 19.000 -0.056 0.000 1.279 851 A HN 0.654 nan 8.150 nan 0.000 0.411 852 D N 0.280 120.646 120.400 -0.056 0.000 2.217 852 D HA 0.645 5.285 4.640 -0.001 0.000 0.243 852 D C -0.190 176.141 176.300 0.051 0.000 1.054 852 D CA 0.448 54.436 54.000 -0.020 0.000 0.838 852 D CB 1.764 42.563 40.800 -0.002 0.000 1.162 852 D HN 0.850 nan 8.370 nan 0.000 0.472 853 A N 2.510 125.364 122.820 0.056 0.000 2.330 853 A HA 0.500 4.820 4.320 -0.001 0.000 0.313 853 A C -1.245 176.496 177.584 0.262 0.000 1.124 853 A CA -0.664 51.454 52.037 0.134 0.000 0.774 853 A CB 0.445 19.339 19.000 -0.177 0.000 1.198 853 A HN 0.504 nan 8.150 nan 0.000 0.465 854 F N 3.063 123.167 119.950 0.257 0.000 2.421 854 F HA 0.502 5.029 4.527 -0.001 0.000 0.358 854 F C 1.226 177.191 175.800 0.277 0.000 1.115 854 F CA 0.240 58.355 58.000 0.191 0.000 1.160 854 F CB 0.741 39.813 39.000 0.120 0.000 1.123 854 F HN 1.234 nan 8.300 nan 0.000 0.508 855 G N 5.827 114.396 108.800 -0.385 0.000 2.160 855 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.251 855 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.251 855 G C 1.116 175.993 174.900 -0.039 0.000 1.008 855 G CA 0.466 45.314 45.100 -0.420 0.000 0.724 855 G HN 0.819 nan 8.290 nan 0.000 0.514 856 I N 0.645 121.231 120.570 0.027 0.000 2.567 856 I HA -0.054 4.115 4.170 -0.001 0.000 0.257 856 I C 1.939 178.029 176.117 -0.046 0.000 1.184 856 I CA 1.909 63.181 61.300 -0.048 0.000 1.451 856 I CB 0.115 37.870 38.000 -0.408 0.000 1.089 856 I HN 0.349 nan 8.210 nan 0.000 0.441 857 D N -0.348 120.018 120.400 -0.057 0.000 2.388 857 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 857 D C 0.767 177.029 176.300 -0.063 0.000 1.133 857 D CA -0.030 53.937 54.000 -0.055 0.000 0.831 857 D CB 0.188 40.959 40.800 -0.047 0.000 0.962 857 D HN 0.117 nan 8.370 nan 0.000 0.502 858 K N -0.612 119.747 120.400 -0.069 0.000 3.584 858 K HA -0.162 4.158 4.320 -0.001 0.000 0.300 858 K C 0.691 177.235 176.600 -0.094 0.000 1.285 858 K CA 1.527 57.765 56.287 -0.081 0.000 1.008 858 K CB -2.722 29.736 32.500 -0.070 0.000 1.271 858 K HN 0.615 nan 8.250 nan 0.000 0.447 859 T N -1.963 112.536 114.554 -0.091 0.000 2.788 859 T HA 0.573 4.923 4.350 -0.001 0.000 0.280 859 T C 0.970 175.587 174.700 -0.138 0.000 0.984 859 T CA -0.050 62.001 62.100 -0.082 0.000 0.972 859 T CB 1.574 70.415 68.868 -0.045 0.000 1.039 859 T HN 0.232 nan 8.240 nan 0.000 0.530 860 A N 1.337 124.113 122.820 -0.073 0.000 2.840 860 A HA 0.468 4.787 4.320 -0.001 0.000 0.269 860 A C 1.014 178.666 177.584 0.113 0.000 1.439 860 A CA -0.306 51.713 52.037 -0.030 0.000 1.083 860 A CB -1.593 17.460 19.000 0.089 0.000 1.019 860 A HN 1.047 nan 8.150 nan 0.000 0.607 864 T N 2.375 116.893 114.554 -0.060 0.000 2.851 864 T HA 0.471 4.821 4.350 -0.001 0.000 0.298 864 T C 0.107 174.738 174.700 -0.115 0.000 0.977 864 T CA -0.308 61.685 62.100 -0.180 0.000 1.126 864 T CB 0.406 69.058 68.868 -0.360 0.000 0.916 864 T HN 0.390 nan 8.240 nan 0.000 0.529 865 V N 0.051 119.883 119.914 -0.137 0.000 3.126 865 V HA 1.024 5.143 4.120 -0.001 0.000 0.314 865 V C -0.518 175.560 176.094 -0.026 0.000 1.138 865 V CA -1.592 60.689 62.300 -0.031 0.000 1.034 865 V CB 1.684 33.464 31.823 -0.071 0.000 1.075 865 V HN 0.975 nan 8.190 nan 0.000 0.442 866 A N 1.060 123.918 122.820 0.064 0.000 2.337 866 A HA 0.871 5.190 4.320 -0.001 0.000 0.329 866 A C -0.718 176.867 177.584 0.001 0.000 1.146 866 A CA -0.684 51.390 52.037 0.061 0.000 0.800 866 A CB 1.596 20.684 19.000 0.145 0.000 1.220 866 A HN 1.441 nan 8.150 nan 0.000 0.472 867 V N 2.643 122.549 119.914 -0.014 0.000 2.378 867 V HA 0.323 4.443 4.120 -0.001 0.000 0.288 867 V C 0.151 176.223 176.094 -0.036 0.000 1.016 867 V CA -0.689 61.595 62.300 -0.025 0.000 0.840 867 V CB 1.278 33.091 31.823 -0.016 0.000 0.994 867 V HN 0.924 nan 8.190 nan 0.000 0.431 868 K N 6.495 126.862 120.400 -0.056 0.000 2.297 868 K HA 0.710 5.030 4.320 -0.001 0.000 0.286 868 K C -0.291 176.272 176.600 -0.062 0.000 1.053 868 K CA -0.200 56.041 56.287 -0.077 0.000 0.940 868 K CB 0.612 33.046 32.500 -0.110 0.000 1.019 868 K HN 0.850 nan 8.250 nan 0.000 0.475 869 M N 2.041 121.611 119.600 -0.050 0.000 2.843 869 M HA 0.398 4.878 4.480 -0.001 0.000 0.273 869 M C -1.355 174.933 176.300 -0.020 0.000 1.286 869 M CA -1.149 54.129 55.300 -0.036 0.000 0.807 869 M CB 0.956 33.546 32.600 -0.016 0.000 1.684 869 M HN 0.248 nan 8.290 nan 0.000 0.458 870 L N 1.184 122.404 121.223 -0.004 0.000 2.468 870 L HA 0.504 4.843 4.340 -0.001 0.000 0.254 870 L C 0.229 177.115 176.870 0.027 0.000 1.171 870 L CA -0.725 54.128 54.840 0.022 0.000 0.809 870 L CB 0.609 42.694 42.059 0.043 0.000 1.155 870 L HN 0.675 nan 8.230 nan 0.000 0.473 871 K N 0.162 120.583 120.400 0.036 0.000 2.148 871 K HA 0.148 4.468 4.320 -0.001 0.000 0.239 871 K C 0.619 177.238 176.600 0.032 0.000 1.018 871 K CA -0.671 55.633 56.287 0.028 0.000 0.923 871 K CB 0.878 33.392 32.500 0.023 0.000 1.117 871 K HN 0.359 nan 8.250 nan 0.000 0.477 872 E N 0.473 120.688 120.200 0.024 0.000 2.204 872 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 872 E C 1.616 178.232 176.600 0.026 0.000 0.990 872 E CA 1.339 57.753 56.400 0.024 0.000 0.821 872 E CB -0.364 29.346 29.700 0.016 0.000 0.750 872 E HN 0.806 nan 8.360 nan 0.000 0.477 873 G N 1.138 109.953 108.800 0.026 0.000 2.736 873 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.214 873 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.214 873 G C 0.241 175.167 174.900 0.043 0.000 1.327 873 G CA 0.959 46.077 45.100 0.030 0.000 0.818 873 G HN 0.676 nan 8.290 nan 0.000 0.611 874 A N -1.526 121.328 122.820 0.057 0.000 2.009 874 A HA 0.075 4.394 4.320 -0.001 0.000 0.247 874 A C 0.327 177.963 177.584 0.087 0.000 1.355 874 A CA 0.895 52.979 52.037 0.078 0.000 0.696 874 A CB -2.095 16.952 19.000 0.078 0.000 1.175 874 A HN 1.312 nan 8.150 nan 0.000 0.279 875 T N 1.364 115.977 114.554 0.098 0.000 2.909 875 T HA 0.436 4.786 4.350 -0.001 0.000 0.289 875 T C 1.517 176.293 174.700 0.126 0.000 1.005 875 T CA 0.519 62.681 62.100 0.105 0.000 1.084 875 T CB 0.437 69.363 68.868 0.097 0.000 0.975 875 T HN 1.050 nan 8.240 nan 0.000 0.509 876 H N 2.783 121.875 119.070 0.036 0.000 2.460 876 H HA -0.087 4.469 4.556 -0.001 0.000 0.297 876 H C 2.000 177.361 175.328 0.055 0.000 1.103 876 H CA 2.016 58.080 56.048 0.026 0.000 1.292 876 H CB -0.020 29.732 29.762 -0.017 0.000 1.376 876 H HN 0.582 nan 8.280 nan 0.000 0.531 877 S N -0.171 115.462 115.700 -0.110 0.000 2.406 877 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 877 S C 1.922 176.468 174.600 -0.090 0.000 1.020 877 S CA 1.108 59.217 58.200 -0.151 0.000 0.965 877 S CB -0.037 63.133 63.200 -0.049 0.000 0.798 877 S HN 0.594 nan 8.310 nan 0.000 0.488 878 E N -0.529 119.673 120.200 0.005 0.000 2.158 878 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 878 E C 1.993 178.605 176.600 0.021 0.000 0.982 878 E CA 0.731 57.155 56.400 0.040 0.000 0.823 878 E CB -0.182 29.592 29.700 0.124 0.000 0.766 878 E HN 0.580 nan 8.360 nan 0.000 0.468 879 H N 0.890 119.926 119.070 -0.057 0.000 2.363 879 H HA 0.011 4.566 4.556 -0.001 0.000 0.301 879 H C 2.089 177.351 175.328 -0.111 0.000 1.074 879 H CA 1.366 57.378 56.048 -0.060 0.000 1.354 879 H CB 0.260 30.011 29.762 -0.019 0.000 1.397 879 H HN -0.020 nan 8.280 nan 0.000 0.516 880 R N 0.058 120.546 120.500 -0.020 0.000 2.115 880 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 880 R C 2.469 178.690 176.300 -0.132 0.000 1.111 880 R CA 1.102 57.144 56.100 -0.096 0.000 0.976 880 R CB -0.086 30.069 30.300 -0.242 0.000 0.870 880 R HN 0.327 nan 8.270 nan 0.000 0.445 881 A N 0.551 123.286 122.820 -0.142 0.000 1.897 881 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 881 A C 1.935 179.427 177.584 -0.153 0.000 1.181 881 A CA 0.903 52.848 52.037 -0.153 0.000 0.620 881 A CB -0.495 18.400 19.000 -0.176 0.000 0.821 881 A HN 0.326 nan 8.150 nan 0.000 0.443 882 L N -1.106 120.019 121.223 -0.163 0.000 2.046 882 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 882 L C 2.395 179.142 176.870 -0.205 0.000 1.077 882 L CA 2.580 57.312 54.840 -0.179 0.000 0.747 882 L CB -0.506 41.436 42.059 -0.195 0.000 0.896 882 L HN 0.434 nan 8.230 nan 0.000 0.432 883 M N -1.601 117.854 119.600 -0.241 0.000 2.296 883 M HA -0.132 4.348 4.480 -0.001 0.000 0.265 883 M C 2.408 178.612 176.300 -0.160 0.000 1.064 883 M CA 1.712 56.878 55.300 -0.224 0.000 1.109 883 M CB -0.323 32.147 32.600 -0.217 0.000 1.396 883 M HN 0.381 nan 8.290 nan 0.000 0.430 884 S N -0.416 115.199 115.700 -0.141 0.000 2.371 884 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 884 S C 1.955 176.482 174.600 -0.122 0.000 1.029 884 S CA 1.530 59.659 58.200 -0.119 0.000 0.978 884 S CB -0.404 62.727 63.200 -0.116 0.000 0.833 884 S HN 0.691 nan 8.310 nan 0.000 0.466 885 E N 0.169 120.289 120.200 -0.133 0.000 2.077 885 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 885 E C 2.136 178.656 176.600 -0.132 0.000 0.989 885 E CA 1.378 57.702 56.400 -0.128 0.000 0.800 885 E CB -0.314 29.307 29.700 -0.132 0.000 0.746 885 E HN 0.494 nan 8.360 nan 0.000 0.452 886 L N 1.520 122.651 121.223 -0.153 0.000 2.013 886 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 886 L C 2.073 178.845 176.870 -0.164 0.000 1.073 886 L CA 1.925 56.658 54.840 -0.177 0.000 0.753 886 L CB -0.327 41.611 42.059 -0.201 0.000 0.890 886 L HN -0.020 nan 8.230 nan 0.000 0.432 887 K N -0.173 120.156 120.400 -0.119 0.000 2.057 887 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 887 K C 2.221 178.799 176.600 -0.036 0.000 1.050 887 K CA 1.859 58.109 56.287 -0.062 0.000 0.935 887 K CB -0.537 31.939 32.500 -0.041 0.000 0.715 887 K HN 0.446 nan 8.250 nan 0.000 0.439 888 I N 1.052 121.586 120.570 -0.059 0.000 2.315 888 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 888 I C 2.259 178.381 176.117 0.008 0.000 1.117 888 I CA 0.850 62.130 61.300 -0.035 0.000 1.404 888 I CB -0.263 37.687 38.000 -0.083 0.000 1.071 888 I HN 0.010 nan 8.210 nan 0.000 0.419 889 L N 0.345 121.533 121.223 -0.058 0.000 2.046 889 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 889 L C 2.529 179.347 176.870 -0.086 0.000 1.077 889 L CA 1.557 56.356 54.840 -0.070 0.000 0.747 889 L CB -0.512 41.466 42.059 -0.135 0.000 0.896 889 L HN 0.211 nan 8.230 nan 0.000 0.432 890 I N -1.057 119.406 120.570 -0.179 0.000 2.208 890 I HA -0.357 3.813 4.170 -0.001 0.000 0.245 890 I C 2.730 178.884 176.117 0.063 0.000 1.097 890 I CA 1.329 62.531 61.300 -0.164 0.000 1.363 890 I CB -0.656 37.211 38.000 -0.222 0.000 1.051 890 I HN 0.394 nan 8.210 nan 0.000 0.413 891 H N 1.872 120.937 119.070 -0.007 0.000 2.290 891 H HA -0.181 4.374 4.556 -0.001 0.000 0.298 891 H C 2.299 177.646 175.328 0.031 0.000 1.087 891 H CA 2.051 58.110 56.048 0.018 0.000 1.291 891 H CB 0.071 29.826 29.762 -0.012 0.000 1.369 891 H HN 0.116 nan 8.280 nan 0.000 0.492 892 I N 0.852 121.493 120.570 0.118 0.000 2.208 892 I HA -0.095 4.074 4.170 -0.001 0.000 0.245 892 I C 1.925 178.121 176.117 0.132 0.000 1.097 892 I CA 1.489 62.826 61.300 0.062 0.000 1.363 892 I CB -1.877 36.206 38.000 0.138 0.000 1.051 892 I HN 0.564 nan 8.210 nan 0.000 0.413 893 G N 0.201 109.120 108.800 0.197 0.000 2.725 893 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 893 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 893 G C -0.077 175.052 174.900 0.383 0.000 1.357 893 G CA 0.075 45.357 45.100 0.304 0.000 0.866 893 G HN 0.741 nan 8.290 nan 0.000 0.548 894 H N 1.009 120.206 119.070 0.211 0.000 2.525 894 H HA 0.648 5.204 4.556 -0.001 0.000 0.339 894 H C -0.472 174.706 175.328 -0.251 0.000 1.109 894 H CA 0.369 56.441 56.048 0.040 0.000 1.352 894 H CB 1.092 30.875 29.762 0.035 0.000 1.461 894 H HN 0.823 nan 8.280 nan 0.000 0.533 895 H N 4.742 123.107 119.070 -1.174 0.000 3.112 895 H HA -0.019 4.536 4.556 -0.001 0.000 0.347 895 H C -0.046 174.742 175.328 -0.899 0.000 1.188 895 H CA -0.596 54.738 56.048 -1.190 0.000 1.240 895 H CB 1.567 30.355 29.762 -1.623 0.000 1.920 895 H HN 0.580 nan 8.280 nan 0.000 0.535 896 L N 3.796 124.444 121.223 -0.959 0.000 2.261 896 L HA -0.071 4.268 4.340 -0.001 0.000 0.216 896 L C 0.182 176.938 176.870 -0.190 0.000 1.114 896 L CA 2.045 56.610 54.840 -0.458 0.000 0.777 896 L CB -0.393 41.444 42.059 -0.370 0.000 0.910 896 L HN 0.577 nan 8.230 nan 0.000 0.440 897 N N -1.677 117.034 118.700 0.019 0.000 2.235 897 N HA 0.202 4.942 4.740 -0.001 0.000 0.231 897 N C -0.718 174.819 175.510 0.046 0.000 1.177 897 N CA 0.190 53.288 53.050 0.080 0.000 0.874 897 N CB 1.061 39.626 38.487 0.130 0.000 1.097 897 N HN 0.240 nan 8.380 nan 0.000 0.518 898 V N -2.696 117.221 119.914 0.004 0.000 3.019 898 V HA 0.591 4.711 4.120 -0.001 0.000 0.317 898 V C 0.207 176.291 176.094 -0.016 0.000 1.094 898 V CA -0.930 61.377 62.300 0.012 0.000 1.000 898 V CB 1.695 33.559 31.823 0.068 0.000 1.060 898 V HN -0.274 nan 8.190 nan 0.000 0.443 899 V N 3.776 123.694 119.914 0.005 0.000 2.405 899 V HA 0.288 4.408 4.120 -0.001 0.000 0.264 899 V C 0.343 176.439 176.094 0.002 0.000 1.048 899 V CA -0.260 62.037 62.300 -0.005 0.000 0.966 899 V CB -0.227 31.592 31.823 -0.007 0.000 1.015 899 V HN 0.913 nan 8.190 nan 0.000 0.477 900 N N 3.412 122.118 118.700 0.009 0.000 2.518 900 N HA 0.308 5.047 4.740 -0.001 0.000 0.283 900 N C -0.356 175.183 175.510 0.047 0.000 1.119 900 N CA -0.643 52.435 53.050 0.046 0.000 0.983 900 N CB 2.016 40.564 38.487 0.102 0.000 1.139 900 N HN 0.531 nan 8.380 nan 0.000 0.465 901 L N 2.482 123.725 121.223 0.033 0.000 2.462 901 L HA 0.066 4.405 4.340 -0.001 0.000 0.272 901 L C 0.835 177.794 176.870 0.148 0.000 1.166 901 L CA 0.514 55.347 54.840 -0.012 0.000 0.880 901 L CB 0.113 42.026 42.059 -0.243 0.000 1.142 901 L HN 0.550 nan 8.230 nan 0.000 0.473 902 L N 4.601 125.895 121.223 0.118 0.000 2.357 902 L HA 0.475 4.815 4.340 -0.001 0.000 0.211 902 L C 1.037 178.047 176.870 0.234 0.000 1.075 902 L CA 0.455 55.383 54.840 0.147 0.000 0.830 902 L CB -0.230 41.827 42.059 -0.003 0.000 0.996 902 L HN 0.842 nan 8.230 nan 0.000 0.467 903 G N -0.740 108.182 108.800 0.203 0.000 2.342 903 G HA2 0.611 4.571 3.960 -0.001 0.000 0.297 903 G HA3 0.611 4.571 3.960 -0.001 0.000 0.297 903 G C -2.208 172.817 174.900 0.209 0.000 1.313 903 G CA 0.112 45.402 45.100 0.316 0.000 0.830 903 G HN 0.103 nan 8.290 nan 0.000 0.506 904 A N -1.661 121.337 122.820 0.297 0.000 2.594 904 A HA 0.725 5.044 4.320 -0.001 0.000 0.291 904 A C -1.022 176.706 177.584 0.239 0.000 1.105 904 A CA -0.352 51.805 52.037 0.201 0.000 0.694 904 A CB 1.303 20.392 19.000 0.149 0.000 1.291 904 A HN 1.700 nan 8.150 nan 0.000 0.410 905 C N 1.616 121.000 119.300 0.141 0.000 2.335 905 C HA 0.619 5.078 4.460 -0.001 0.000 0.318 905 C C 1.306 176.328 174.990 0.053 0.000 1.150 905 C CA 0.211 59.306 59.018 0.127 0.000 1.466 905 C CB -0.245 27.569 27.740 0.123 0.000 2.024 905 C HN 0.982 nan 8.230 nan 0.000 0.429 906 T N -1.867 112.715 114.554 0.046 0.000 2.975 906 T HA 0.118 4.468 4.350 -0.001 0.000 0.261 906 T C 0.422 175.138 174.700 0.028 0.000 0.984 906 T CA -0.132 61.951 62.100 -0.029 0.000 0.911 906 T CB 0.109 68.850 68.868 -0.210 0.000 1.127 906 T HN 0.728 nan 8.240 nan 0.000 0.514 907 K N 2.084 122.524 120.400 0.067 0.000 2.185 907 K HA 0.483 4.803 4.320 -0.001 0.000 0.271 907 K C -2.789 173.844 176.600 0.055 0.000 1.013 907 K CA -1.627 54.702 56.287 0.070 0.000 0.943 907 K CB -0.006 32.544 32.500 0.083 0.000 0.998 907 K HN -0.114 nan 8.250 nan 0.000 0.468 908 P HA -0.040 nan 4.420 nan 0.000 0.264 908 P C 0.310 177.631 177.300 0.034 0.000 1.173 908 P CA 1.107 64.229 63.100 0.037 0.000 0.761 908 P CB 0.363 32.081 31.700 0.030 0.000 0.794 909 G N 0.435 109.253 108.800 0.031 0.000 2.183 909 G HA2 0.260 4.220 3.960 -0.001 0.000 0.168 909 G HA3 0.260 4.220 3.960 -0.001 0.000 0.168 909 G C 0.165 175.084 174.900 0.030 0.000 1.008 909 G CA -0.127 44.989 45.100 0.027 0.000 0.677 909 G HN 1.002 nan 8.290 nan 0.000 0.498 910 G N -0.909 107.913 108.800 0.036 0.000 2.315 910 G HA2 0.674 4.634 3.960 -0.001 0.000 0.294 910 G HA3 0.674 4.634 3.960 -0.001 0.000 0.294 910 G C -3.110 171.819 174.900 0.048 0.000 1.300 910 G CA 0.206 45.330 45.100 0.039 0.000 0.843 910 G HN 0.502 nan 8.290 nan 0.000 0.527 911 P HA 0.453 nan 4.420 nan 0.000 0.274 911 P C -0.232 177.092 177.300 0.041 0.000 1.231 911 P CA -0.617 62.513 63.100 0.050 0.000 0.790 911 P CB 0.924 32.647 31.700 0.038 0.000 0.951 912 L N 2.946 124.189 121.223 0.033 0.000 2.534 912 L HA 0.185 4.525 4.340 -0.001 0.000 0.271 912 L C -0.246 176.598 176.870 -0.044 0.000 1.178 912 L CA 1.157 55.975 54.840 -0.037 0.000 0.907 912 L CB -0.728 41.233 42.059 -0.164 0.000 1.164 912 L HN 0.300 nan 8.230 nan 0.000 0.482 913 M N 5.451 125.032 119.600 -0.031 0.000 2.224 913 M HA 0.355 4.835 4.480 -0.001 0.000 0.281 913 M C -1.204 175.081 176.300 -0.025 0.000 1.025 913 M CA -0.638 54.651 55.300 -0.019 0.000 0.954 913 M CB 2.107 34.720 32.600 0.022 0.000 1.639 913 M HN 0.157 nan 8.290 nan 0.000 0.461 914 V N 5.010 124.892 119.914 -0.053 0.000 2.333 914 V HA 0.439 4.558 4.120 -0.001 0.000 0.274 914 V C -0.117 175.949 176.094 -0.047 0.000 1.028 914 V CA -0.415 61.848 62.300 -0.062 0.000 0.851 914 V CB 0.878 32.640 31.823 -0.102 0.000 1.000 914 V HN 0.694 nan 8.190 nan 0.000 0.456 915 I N 6.553 127.106 120.570 -0.029 0.000 2.325 915 I HA 0.549 4.719 4.170 -0.001 0.000 0.291 915 I C 0.066 176.162 176.117 -0.036 0.000 1.019 915 I CA -0.383 60.891 61.300 -0.043 0.000 1.302 915 I CB 1.393 39.341 38.000 -0.087 0.000 1.401 915 I HN 0.529 nan 8.210 nan 0.000 0.485 916 V N 1.576 121.474 119.914 -0.027 0.000 3.141 916 V HA 0.525 4.645 4.120 -0.001 0.000 0.312 916 V C -0.248 175.857 176.094 0.018 0.000 1.157 916 V CA -1.101 61.194 62.300 -0.009 0.000 1.041 916 V CB 1.664 33.473 31.823 -0.024 0.000 1.071 916 V HN 0.669 nan 8.190 nan 0.000 0.441 917 E N 1.192 121.410 120.200 0.029 0.000 2.465 917 E HA 0.160 4.510 4.350 -0.001 0.000 0.260 917 E C -1.134 175.519 176.600 0.088 0.000 0.980 917 E CA 0.163 56.593 56.400 0.051 0.000 0.927 917 E CB 0.564 30.281 29.700 0.029 0.000 0.934 917 E HN 0.572 nan 8.360 nan 0.000 0.459 918 F N 3.841 123.766 119.950 -0.041 0.000 2.420 918 F HA 0.220 4.747 4.527 -0.001 0.000 0.352 918 F C -0.582 175.189 175.800 -0.048 0.000 1.108 918 F CA -1.100 56.871 58.000 -0.047 0.000 1.162 918 F CB 0.537 39.505 39.000 -0.053 0.000 1.118 918 F HN 0.339 nan 8.300 nan 0.000 0.510 919 C N 8.104 126.999 119.300 -0.674 0.000 2.317 919 C HA 0.241 4.701 4.460 -0.001 0.000 0.306 919 C C 1.263 175.729 174.990 -0.873 0.000 1.087 919 C CA -0.992 57.687 59.018 -0.565 0.000 1.529 919 C CB -0.233 27.336 27.740 -0.285 0.000 1.880 919 C HN 0.986 nan 8.230 nan 0.000 0.417 920 K N 0.624 120.429 120.400 -0.992 0.000 2.280 920 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 920 K C 0.753 176.984 176.600 -0.616 0.000 1.047 920 K CA 1.837 57.555 56.287 -0.949 0.000 0.942 920 K CB -0.187 31.955 32.500 -0.596 0.000 0.739 920 K HN 0.496 nan 8.250 nan 0.000 0.457 921 F N 1.332 121.107 119.950 -0.292 0.000 2.743 921 F HA 0.245 4.771 4.527 -0.001 0.000 0.297 921 F C 1.496 177.196 175.800 -0.168 0.000 1.131 921 F CA 0.664 58.533 58.000 -0.219 0.000 1.426 921 F CB 0.303 39.079 39.000 -0.373 0.000 1.116 921 F HN 0.402 nan 8.300 nan 0.000 0.583 922 G N 0.752 109.507 108.800 -0.074 0.000 2.615 922 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 922 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 922 G C -0.394 174.488 174.900 -0.029 0.000 1.339 922 G CA -0.542 44.532 45.100 -0.044 0.000 0.884 922 G HN 0.604 nan 8.290 nan 0.000 0.559 923 N N -0.472 118.233 118.700 0.007 0.000 2.453 923 N HA 0.393 5.133 4.740 -0.001 0.000 0.253 923 N C 1.276 176.800 175.510 0.024 0.000 1.252 923 N CA 0.203 53.258 53.050 0.009 0.000 0.917 923 N CB 0.960 39.465 38.487 0.030 0.000 1.117 923 N HN 0.998 nan 8.380 nan 0.000 0.442 924 L N 1.254 122.475 121.223 -0.004 0.000 2.179 924 L HA 0.040 4.380 4.340 -0.001 0.000 0.208 924 L C 2.195 179.097 176.870 0.053 0.000 1.096 924 L CA 1.303 56.136 54.840 -0.011 0.000 0.779 924 L CB -1.041 40.965 42.059 -0.087 0.000 0.922 924 L HN 0.856 nan 8.230 nan 0.000 0.443 925 S N -1.346 114.389 115.700 0.057 0.000 2.348 925 S HA -0.210 4.259 4.470 -0.001 0.000 0.221 925 S C 1.919 176.548 174.600 0.049 0.000 1.033 925 S CA 2.072 60.313 58.200 0.069 0.000 1.010 925 S CB -0.378 62.879 63.200 0.094 0.000 0.891 925 S HN 0.629 nan 8.310 nan 0.000 0.442 926 T N 0.517 115.107 114.554 0.060 0.000 2.746 926 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 926 T C 1.488 176.211 174.700 0.037 0.000 1.039 926 T CA 1.565 63.694 62.100 0.048 0.000 1.142 926 T CB -0.597 68.308 68.868 0.063 0.000 0.866 926 T HN 0.577 nan 8.240 nan 0.000 0.444 927 Y N 1.878 122.151 120.300 -0.045 0.000 2.114 927 Y HA -0.144 4.406 4.550 -0.001 0.000 0.282 927 Y C 2.023 177.859 175.900 -0.107 0.000 1.165 927 Y CA 1.218 59.273 58.100 -0.074 0.000 1.148 927 Y CB -0.576 37.821 38.460 -0.106 0.000 0.972 927 Y HN 0.129 nan 8.280 nan 0.000 0.504 928 L N -0.340 120.783 121.223 -0.167 0.000 2.046 928 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 928 L C 2.615 179.306 176.870 -0.299 0.000 1.077 928 L CA 1.553 56.230 54.840 -0.272 0.000 0.747 928 L CB -0.571 41.402 42.059 -0.143 0.000 0.896 928 L HN 0.167 nan 8.230 nan 0.000 0.432 929 R N 0.022 120.410 120.500 -0.187 0.000 2.105 929 R HA -0.168 4.172 4.340 -0.001 0.000 0.239 929 R C 2.478 178.669 176.300 -0.182 0.000 1.135 929 R CA 1.724 57.734 56.100 -0.150 0.000 0.967 929 R CB -0.490 29.768 30.300 -0.069 0.000 0.861 929 R HN 0.456 nan 8.270 nan 0.000 0.442 930 S N 0.444 116.009 115.700 -0.225 0.000 2.515 930 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 930 S C 1.224 175.635 174.600 -0.315 0.000 0.987 930 S CA 0.720 58.779 58.200 -0.234 0.000 0.936 930 S CB 0.226 63.299 63.200 -0.212 0.000 0.766 930 S HN 0.086 nan 8.310 nan 0.000 0.528 931 K N 0.824 120.981 120.400 -0.405 0.000 2.440 931 K HA 0.323 4.643 4.320 -0.001 0.000 0.206 931 K C 1.255 177.669 176.600 -0.311 0.000 1.025 931 K CA -0.184 55.859 56.287 -0.407 0.000 1.135 931 K CB 0.101 32.296 32.500 -0.508 0.000 0.856 931 K HN 0.412 nan 8.250 nan 0.000 0.502 932 R N 0.827 121.174 120.500 -0.254 0.000 2.115 932 R HA 0.013 4.352 4.340 -0.001 0.000 0.230 932 R C 0.882 177.125 176.300 -0.096 0.000 1.111 932 R CA 0.929 56.913 56.100 -0.194 0.000 0.976 932 R CB 0.084 30.304 30.300 -0.133 0.000 0.870 932 R HN 0.163 nan 8.270 nan 0.000 0.445 933 N N 0.865 119.489 118.700 -0.126 0.000 2.322 933 N HA -0.027 4.713 4.740 -0.001 0.000 0.194 933 N C -0.238 175.119 175.510 -0.254 0.000 1.126 933 N CA 0.542 53.532 53.050 -0.101 0.000 0.845 933 N CB 0.598 39.037 38.487 -0.079 0.000 0.976 933 N HN 0.348 nan 8.380 nan 0.000 0.475 934 E N -0.002 119.943 120.200 -0.425 0.000 3.167 934 E HA 0.144 4.494 4.350 -0.001 0.000 0.210 934 E C -1.093 175.153 176.600 -0.591 0.000 1.004 934 E CA -0.320 55.462 56.400 -1.029 0.000 1.256 934 E CB 0.379 29.537 29.700 -0.904 0.000 1.193 934 E HN 0.086 nan 8.360 nan 0.000 0.448 935 F N 1.769 121.563 119.950 -0.260 0.000 2.520 935 F HA 0.470 4.997 4.527 -0.001 0.000 0.322 935 F C -0.814 175.104 175.800 0.197 0.000 1.103 935 F CA -1.074 56.903 58.000 -0.039 0.000 0.926 935 F CB 1.352 40.246 39.000 -0.177 0.000 1.154 935 F HN -0.159 nan 8.300 nan 0.000 0.453 936 V N 3.933 123.505 119.914 -0.570 0.000 2.808 936 V HA 0.505 4.625 4.120 -0.001 0.000 0.308 936 V C -2.553 173.043 176.094 -0.829 0.000 1.099 936 V CA -1.966 60.060 62.300 -0.456 0.000 0.920 936 V CB 1.649 33.343 31.823 -0.214 0.000 1.014 936 V HN 0.575 nan 8.190 nan 0.000 0.425 937 P HA -0.077 nan 4.420 nan 0.000 0.217 937 P C -0.269 176.964 177.300 -0.113 0.000 1.162 937 P CA 2.230 65.199 63.100 -0.218 0.000 0.901 937 P CB -0.145 31.511 31.700 -0.075 0.000 0.793 938 Y N -4.960 115.257 120.300 -0.137 0.000 2.597 938 Y HA 0.576 5.125 4.550 -0.001 0.000 0.340 938 Y C -0.084 175.745 175.900 -0.119 0.000 1.097 938 Y CA -1.685 56.349 58.100 -0.111 0.000 1.037 938 Y CB 0.891 39.316 38.460 -0.058 0.000 1.305 938 Y HN -0.383 nan 8.280 nan 0.000 0.463 999 F N 1.106 120.998 119.950 -0.097 0.000 2.450 999 F HA 0.580 5.107 4.527 -0.001 0.000 0.328 999 F C 0.234 175.844 175.800 -0.317 0.000 1.068 999 F CA -1.323 56.581 58.000 -0.160 0.000 1.007 999 F CB 1.510 40.419 39.000 -0.150 0.000 1.251 999 F HN -0.153 nan 8.300 nan 0.000 0.492 1000 L N 1.251 122.360 121.223 -0.190 0.000 2.375 1000 L HA 0.463 4.803 4.340 -0.001 0.000 0.271 1000 L C 0.122 176.837 176.870 -0.258 0.000 1.107 1000 L CA -0.245 54.398 54.840 -0.329 0.000 0.806 1000 L CB 1.445 43.486 42.059 -0.031 0.000 1.146 1000 L HN 0.730 nan 8.230 nan 0.000 0.447 1001 T N -1.744 112.725 114.554 -0.142 0.000 2.838 1001 T HA 0.389 4.739 4.350 -0.001 0.000 0.292 1001 T C 0.907 175.683 174.700 0.127 0.000 1.113 1001 T CA -0.905 61.078 62.100 -0.195 0.000 1.008 1001 T CB 0.996 69.873 68.868 0.014 0.000 1.259 1001 T HN 0.383 nan 8.240 nan 0.000 0.520 1002 L N 0.144 121.453 121.223 0.144 0.000 2.127 1002 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 1002 L C 2.848 179.822 176.870 0.174 0.000 1.089 1002 L CA 1.775 56.783 54.840 0.280 0.000 0.757 1002 L CB -0.520 41.709 42.059 0.285 0.000 0.899 1002 L HN 0.823 nan 8.230 nan 0.000 0.434 1003 E N -0.107 120.155 120.200 0.103 0.000 2.051 1003 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 1003 E C 2.011 178.542 176.600 -0.115 0.000 0.991 1003 E CA 1.681 58.076 56.400 -0.008 0.000 0.799 1003 E CB -0.057 29.610 29.700 -0.055 0.000 0.748 1003 E HN 0.482 nan 8.360 nan 0.000 0.449 1004 H N -0.846 118.114 119.070 -0.184 0.000 2.319 1004 H HA -0.096 4.460 4.556 -0.001 0.000 0.299 1004 H C 1.714 176.607 175.328 -0.726 0.000 1.092 1004 H CA 1.620 57.378 56.048 -0.483 0.000 1.302 1004 H CB -0.185 29.372 29.762 -0.341 0.000 1.373 1004 H HN 0.129 nan 8.280 nan 0.000 0.497 1005 L N 0.192 121.296 121.223 -0.199 0.000 2.093 1005 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 1005 L C 0.955 177.816 176.870 -0.015 0.000 1.085 1005 L CA 1.061 55.762 54.840 -0.232 0.000 0.755 1005 L CB -0.538 41.218 42.059 -0.505 0.000 0.904 1005 L HN 0.187 nan 8.230 nan 0.000 0.435 1009 S N 1.236 117.178 115.700 0.404 0.000 2.356 1009 S HA -0.153 4.316 4.470 -0.001 0.000 0.223 1009 S C 1.769 176.682 174.600 0.522 0.000 1.032 1009 S CA 1.771 60.234 58.200 0.439 0.000 1.005 1009 S CB -0.531 62.934 63.200 0.441 0.000 0.867 1009 S HN 0.385 nan 8.310 nan 0.000 0.449 1010 F N 2.408 122.530 119.950 0.288 0.000 2.134 1010 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 1010 F C 2.344 178.265 175.800 0.203 0.000 1.097 1010 F CA 1.506 59.640 58.000 0.223 0.000 1.264 1010 F CB -0.576 38.506 39.000 0.137 0.000 1.001 1010 F HN 0.167 nan 8.300 nan 0.000 0.479 1011 Q N -0.300 119.566 119.800 0.111 0.000 2.124 1011 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 1011 Q C 2.300 178.313 176.000 0.022 0.000 0.977 1011 Q CA 1.808 57.610 55.803 -0.003 0.000 0.850 1011 Q CB -0.313 28.516 28.738 0.153 0.000 0.901 1011 Q HN 0.374 nan 8.270 nan 0.000 0.429 1012 V N 0.609 120.624 119.914 0.167 0.000 2.548 1012 V HA -0.208 3.912 4.120 -0.001 0.000 0.249 1012 V C 2.170 178.286 176.094 0.035 0.000 1.055 1012 V CA 1.573 63.981 62.300 0.181 0.000 1.065 1012 V CB -0.774 31.281 31.823 0.386 0.000 0.681 1012 V HN 0.353 nan 8.190 nan 0.000 0.462 1013 A N 0.034 122.873 122.820 0.032 0.000 1.898 1013 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 1013 A C 2.258 179.705 177.584 -0.227 0.000 1.181 1013 A CA 2.145 54.068 52.037 -0.190 0.000 0.620 1013 A CB -0.430 18.543 19.000 -0.044 0.000 0.819 1013 A HN 0.464 nan 8.150 nan 0.000 0.442 1014 K N -0.441 119.791 120.400 -0.280 0.000 2.057 1014 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 1014 K C 1.975 178.407 176.600 -0.280 0.000 1.049 1014 K CA 1.476 57.601 56.287 -0.271 0.000 0.931 1014 K CB -0.662 31.625 32.500 -0.354 0.000 0.714 1014 K HN 0.379 nan 8.250 nan 0.000 0.440 1015 G N 0.298 108.957 108.800 -0.236 0.000 2.440 1015 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 1015 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 1015 G C 1.378 176.099 174.900 -0.297 0.000 1.154 1015 G CA 0.927 45.864 45.100 -0.271 0.000 0.767 1015 G HN 0.161 nan 8.290 nan 0.000 0.552 1016 M N 0.372 119.703 119.600 -0.448 0.000 2.288 1016 M HA 0.079 4.558 4.480 -0.001 0.000 0.266 1016 M C 2.242 178.125 176.300 -0.695 0.000 1.072 1016 M CA 0.842 55.671 55.300 -0.785 0.000 1.132 1016 M CB -0.834 30.740 32.600 -1.710 0.000 1.386 1016 M HN 0.488 nan 8.290 nan 0.000 0.432 1017 E N -0.004 119.937 120.200 -0.432 0.000 2.085 1017 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 1017 E C 1.960 178.487 176.600 -0.121 0.000 0.994 1017 E CA 1.340 57.655 56.400 -0.141 0.000 0.801 1017 E CB -0.206 29.469 29.700 -0.041 0.000 0.743 1017 E HN 0.359 nan 8.360 nan 0.000 0.453 1018 F N 1.288 121.041 119.950 -0.329 0.000 2.075 1018 F HA -0.152 4.375 4.527 -0.001 0.000 0.297 1018 F C 1.935 177.614 175.800 -0.201 0.000 1.113 1018 F CA 1.482 59.296 58.000 -0.311 0.000 1.218 1018 F CB -0.333 38.282 39.000 -0.641 0.000 0.984 1018 F HN -0.002 nan 8.300 nan 0.000 0.472 1019 L N 0.016 121.039 121.223 -0.334 0.000 2.131 1019 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 1019 L C 2.774 179.500 176.870 -0.240 0.000 1.092 1019 L CA 1.058 55.707 54.840 -0.319 0.000 0.759 1019 L CB -1.185 40.790 42.059 -0.140 0.000 0.903 1019 L HN 0.291 nan 8.230 nan 0.000 0.435 1020 A N 0.106 122.814 122.820 -0.186 0.000 1.933 1020 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 1020 A C 2.529 180.058 177.584 -0.093 0.000 1.175 1020 A CA 1.904 53.896 52.037 -0.075 0.000 0.628 1020 A CB -0.636 18.375 19.000 0.020 0.000 0.814 1020 A HN 0.517 nan 8.150 nan 0.000 0.444 1021 S N -0.730 114.874 115.700 -0.160 0.000 2.447 1021 S HA -0.082 4.388 4.470 -0.001 0.000 0.233 1021 S C 1.569 176.052 174.600 -0.194 0.000 1.006 1021 S CA 0.791 58.900 58.200 -0.151 0.000 0.957 1021 S CB -0.250 62.862 63.200 -0.145 0.000 0.773 1021 S HN 0.460 nan 8.310 nan 0.000 0.507 1022 R N 1.436 121.758 120.500 -0.296 0.000 2.320 1022 R HA 0.377 4.717 4.340 -0.001 0.000 0.211 1022 R C 0.101 176.386 176.300 -0.024 0.000 0.931 1022 R CA 0.074 56.047 56.100 -0.212 0.000 1.071 1022 R CB -0.927 29.170 30.300 -0.338 0.000 1.025 1022 R HN 0.526 nan 8.270 nan 0.000 0.495 1026 H N 5.288 124.391 119.070 0.055 0.000 2.355 1026 H HA 0.207 4.763 4.556 -0.001 0.000 0.303 1026 H C 0.946 176.289 175.328 0.026 0.000 1.061 1026 H CA 2.232 58.304 56.048 0.039 0.000 1.368 1026 H CB 0.541 30.346 29.762 0.070 0.000 1.412 1026 H HN 0.660 nan 8.280 nan 0.000 0.523 1027 R N -0.745 119.922 120.500 0.279 0.000 3.653 1027 R HA -0.174 4.165 4.340 -0.001 0.000 0.485 1027 R C -0.566 175.917 176.300 0.306 0.000 0.840 1027 R CA 1.216 57.423 56.100 0.179 0.000 1.409 1027 R CB -1.531 28.527 30.300 -0.403 0.000 2.089 1027 R HN 0.349 nan 8.270 nan 0.000 0.482 1028 D N 0.021 120.694 120.400 0.455 0.000 3.404 1028 D HA 0.154 4.793 4.640 -0.001 0.000 0.329 1028 D C -1.405 175.055 176.300 0.266 0.000 1.421 1028 D CA -0.391 53.800 54.000 0.318 0.000 0.742 1028 D CB 0.438 41.337 40.800 0.165 0.000 1.290 1028 D HN 0.029 nan 8.370 nan 0.000 0.600 1029 L N 1.742 123.089 121.223 0.207 0.000 2.385 1029 L HA 0.730 5.070 4.340 -0.001 0.000 0.281 1029 L C -0.455 176.465 176.870 0.085 0.000 1.106 1029 L CA 0.217 55.041 54.840 -0.028 0.000 0.856 1029 L CB 0.278 42.397 42.059 0.099 0.000 1.186 1029 L HN 0.261 nan 8.230 nan 0.000 0.453 1030 A N 3.857 126.654 122.820 -0.039 0.000 2.612 1030 A HA 0.729 5.049 4.320 -0.001 0.000 0.293 1030 A C 0.441 178.040 177.584 0.024 0.000 1.075 1030 A CA -0.114 51.868 52.037 -0.092 0.000 0.680 1030 A CB 0.748 19.275 19.000 -0.787 0.000 1.279 1030 A HN 0.864 nan 8.150 nan 0.000 0.411 1031 A N 0.186 123.090 122.820 0.141 0.000 2.067 1031 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 1031 A C 1.926 179.540 177.584 0.050 0.000 1.158 1031 A CA 1.786 53.891 52.037 0.114 0.000 0.661 1031 A CB -0.462 18.637 19.000 0.164 0.000 0.801 1031 A HN 0.884 nan 8.150 nan 0.000 0.452 1032 R N 0.040 120.546 120.500 0.010 0.000 2.120 1032 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 1032 R C 0.498 176.807 176.300 0.015 0.000 1.123 1032 R CA 1.610 57.708 56.100 -0.003 0.000 0.975 1032 R CB -0.181 30.083 30.300 -0.059 0.000 0.866 1032 R HN 0.417 nan 8.270 nan 0.000 0.446 1033 N N 0.267 118.974 118.700 0.011 0.000 2.314 1033 N HA 0.075 4.814 4.740 -0.001 0.000 0.200 1033 N C -0.687 174.853 175.510 0.050 0.000 1.135 1033 N CA 0.303 53.391 53.050 0.063 0.000 0.835 1033 N CB 0.562 39.116 38.487 0.111 0.000 0.989 1033 N HN 0.140 nan 8.380 nan 0.000 0.478 1034 I N 1.490 122.074 120.570 0.022 0.000 2.378 1034 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 1034 I C -0.247 175.855 176.117 -0.025 0.000 0.992 1034 I CA -0.779 60.524 61.300 0.005 0.000 1.154 1034 I CB 1.488 39.493 38.000 0.008 0.000 1.315 1034 I HN -0.263 nan 8.210 nan 0.000 0.448 1035 L N 6.357 127.555 121.223 -0.042 0.000 2.331 1035 L HA 0.520 4.860 4.340 -0.001 0.000 0.275 1035 L C -0.383 176.416 176.870 -0.118 0.000 1.022 1035 L CA -0.733 54.061 54.840 -0.077 0.000 0.812 1035 L CB 1.541 43.554 42.059 -0.077 0.000 1.257 1035 L HN 0.378 nan 8.230 nan 0.000 0.435 1036 L N 1.936 123.067 121.223 -0.154 0.000 2.305 1036 L HA 0.688 5.028 4.340 -0.001 0.000 0.284 1036 L C 0.079 176.905 176.870 -0.075 0.000 1.013 1036 L CA 0.277 55.009 54.840 -0.180 0.000 0.819 1036 L CB 1.251 43.075 42.059 -0.393 0.000 1.227 1036 L HN 0.771 nan 8.230 nan 0.000 0.417 1037 S N 2.646 118.325 115.700 -0.036 0.000 2.713 1037 S HA 0.603 5.072 4.470 -0.001 0.000 0.296 1037 S C -0.491 174.195 174.600 0.142 0.000 1.114 1037 S CA -0.929 57.261 58.200 -0.016 0.000 0.997 1037 S CB 0.479 63.642 63.200 -0.061 0.000 1.249 1037 S HN 0.686 nan 8.310 nan 0.000 0.534 1038 E N 0.347 120.609 120.200 0.104 0.000 2.422 1038 E HA 0.155 4.505 4.350 -0.001 0.000 0.260 1038 E C -0.710 175.969 176.600 0.133 0.000 1.108 1038 E CA -0.557 55.948 56.400 0.174 0.000 0.943 1038 E CB -0.059 29.699 29.700 0.097 0.000 0.961 1038 E HN 0.548 nan 8.360 nan 0.000 0.443 1039 K N 1.187 121.672 120.400 0.141 0.000 3.160 1039 K HA -0.282 4.038 4.320 -0.001 0.000 0.280 1039 K C -0.660 176.000 176.600 0.101 0.000 1.154 1039 K CA 0.962 57.309 56.287 0.101 0.000 0.822 1039 K CB -1.948 30.596 32.500 0.072 0.000 1.239 1039 K HN 0.883 nan 8.250 nan 0.000 0.489 1040 N N -1.255 117.521 118.700 0.126 0.000 2.708 1040 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 1040 N C -0.440 175.191 175.510 0.202 0.000 1.097 1040 N CA 0.967 54.139 53.050 0.202 0.000 0.710 1040 N CB -0.529 38.106 38.487 0.247 0.000 1.032 1040 N HN 0.121 nan 8.380 nan 0.000 0.551 1041 V N 0.458 120.439 119.914 0.112 0.000 2.546 1041 V HA 0.473 4.592 4.120 -0.001 0.000 0.284 1041 V C 0.544 176.662 176.094 0.041 0.000 1.050 1041 V CA -0.355 61.994 62.300 0.082 0.000 0.981 1041 V CB 1.736 33.585 31.823 0.044 0.000 0.990 1041 V HN 0.007 nan 8.190 nan 0.000 0.474 1042 V N 5.611 125.554 119.914 0.048 0.000 2.735 1042 V HA 0.624 4.744 4.120 -0.001 0.000 0.310 1042 V C -0.542 175.557 176.094 0.009 0.000 1.061 1042 V CA -0.703 61.594 62.300 -0.005 0.000 0.913 1042 V CB 2.270 34.095 31.823 0.004 0.000 1.005 1042 V HN 0.950 nan 8.190 nan 0.000 0.428 1043 K N 5.678 126.071 120.400 -0.012 0.000 2.482 1043 K HA 0.573 4.893 4.320 -0.001 0.000 0.251 1043 K C -1.299 175.306 176.600 0.009 0.000 0.936 1043 K CA -0.581 55.704 56.287 -0.004 0.000 0.791 1043 K CB 2.465 34.953 32.500 -0.022 0.000 1.213 1043 K HN 0.529 nan 8.250 nan 0.000 0.428 1044 I N 1.988 122.573 120.570 0.026 0.000 2.496 1044 I HA 0.093 4.262 4.170 -0.001 0.000 0.285 1044 I C 0.044 176.218 176.117 0.094 0.000 1.080 1044 I CA -0.377 60.953 61.300 0.050 0.000 1.404 1044 I CB 0.798 38.822 38.000 0.040 0.000 1.403 1044 I HN 0.528 nan 8.210 nan 0.000 0.539 1045 C N 5.490 124.876 119.300 0.144 0.000 2.417 1045 C HA 0.435 4.894 4.460 -0.001 0.000 0.324 1045 C C -0.483 174.654 174.990 0.245 0.000 1.240 1045 C CA -0.464 58.633 59.018 0.133 0.000 1.632 1045 C CB 1.007 28.797 27.740 0.084 0.000 2.241 1045 C HN 0.834 nan 8.230 nan 0.000 0.499 1046 D N 3.576 124.026 120.400 0.085 0.000 2.414 1046 D HA 0.426 5.066 4.640 -0.001 0.000 0.232 1046 D C -0.363 175.950 176.300 0.021 0.000 1.070 1046 D CA -0.276 53.693 54.000 -0.051 0.000 0.839 1046 D CB 0.538 41.168 40.800 -0.283 0.000 1.079 1046 D HN 0.397 nan 8.370 nan 0.000 0.521 1056 D N 3.977 124.368 120.400 -0.016 0.000 2.451 1056 D HA 0.069 4.708 4.640 -0.001 0.000 0.254 1056 D C -1.105 175.189 176.300 -0.009 0.000 1.204 1056 D CA -1.701 52.291 54.000 -0.013 0.000 0.896 1056 D CB 1.128 41.923 40.800 -0.009 0.000 1.136 1056 D HN 0.443 nan 8.370 nan 0.000 0.499 1057 P HA -0.079 nan 4.420 nan 0.000 0.225 1057 P C 0.158 177.456 177.300 -0.004 0.000 1.148 1057 P CA 0.278 63.374 63.100 -0.007 0.000 0.779 1057 P CB 0.397 32.092 31.700 -0.009 0.000 0.780 1061 R N 2.703 123.209 120.500 0.010 0.000 2.923 1061 R HA 0.543 4.883 4.340 -0.001 0.000 0.252 1061 R C 0.976 177.285 176.300 0.015 0.000 1.130 1061 R CA -0.889 55.218 56.100 0.012 0.000 1.043 1061 R CB 1.497 31.805 30.300 0.014 0.000 1.205 1061 R HN 0.752 nan 8.270 nan 0.000 0.495 1062 K N 0.259 120.670 120.400 0.017 0.000 2.097 1062 K HA -0.200 4.119 4.320 -0.001 0.000 0.214 1062 K C 1.422 178.041 176.600 0.030 0.000 1.052 1062 K CA 2.270 58.570 56.287 0.022 0.000 0.932 1062 K CB -0.349 32.164 32.500 0.022 0.000 0.716 1062 K HN 0.781 nan 8.250 nan 0.000 0.455 1063 G N 1.165 109.985 108.800 0.033 0.000 3.502 1063 G HA2 0.008 3.968 3.960 -0.001 0.000 0.267 1063 G HA3 0.008 3.968 3.960 -0.001 0.000 0.267 1063 G C 0.040 174.963 174.900 0.038 0.000 1.090 1063 G CA -0.280 44.846 45.100 0.044 0.000 0.795 1063 G HN 0.084 nan 8.290 nan 0.000 0.535 1064 D N 1.112 121.528 120.400 0.026 0.000 2.392 1064 D HA 0.231 4.871 4.640 -0.001 0.000 0.228 1064 D C 1.266 177.572 176.300 0.011 0.000 1.003 1064 D CA 0.789 54.801 54.000 0.019 0.000 0.917 1064 D CB 0.490 41.298 40.800 0.013 0.000 0.890 1064 D HN 0.420 nan 8.370 nan 0.000 0.532 1065 A N -0.421 122.410 122.820 0.018 0.000 2.564 1065 A HA 0.773 5.092 4.320 -0.001 0.000 0.288 1065 A C -0.731 176.875 177.584 0.036 0.000 1.164 1065 A CA -0.785 51.257 52.037 0.010 0.000 0.712 1065 A CB 2.149 21.149 19.000 -0.001 0.000 1.303 1065 A HN 0.023 nan 8.150 nan 0.000 0.418 1066 R N -0.212 120.303 120.500 0.026 0.000 2.668 1066 R HA 0.574 4.914 4.340 -0.001 0.000 0.272 1066 R C -2.316 174.032 176.300 0.081 0.000 1.019 1066 R CA -0.704 55.438 56.100 0.071 0.000 0.894 1066 R CB 1.593 31.862 30.300 -0.053 0.000 1.228 1066 R HN 0.747 nan 8.270 nan 0.000 0.460 1067 L N 6.571 127.920 121.223 0.211 0.000 2.287 1067 L HA 0.487 4.827 4.340 -0.001 0.000 0.280 1067 L C -2.134 174.925 176.870 0.315 0.000 1.055 1067 L CA -2.179 52.768 54.840 0.179 0.000 0.863 1067 L CB 1.564 43.692 42.059 0.115 0.000 1.245 1067 L HN 0.595 nan 8.230 nan 0.000 0.432 1068 P HA -0.201 nan 4.420 nan 0.000 0.218 1068 P C 1.518 179.045 177.300 0.378 0.000 1.146 1068 P CA 0.805 64.049 63.100 0.239 0.000 0.813 1068 P CB 0.184 31.943 31.700 0.099 0.000 0.778 1069 L N 0.285 121.646 121.223 0.230 0.000 2.079 1069 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 1069 L C 1.748 178.735 176.870 0.196 0.000 1.081 1069 L CA 1.905 56.834 54.840 0.148 0.000 0.752 1069 L CB -1.253 40.811 42.059 0.009 0.000 0.896 1069 L HN -0.068 nan 8.230 nan 0.000 0.433 1070 K N -1.943 118.595 120.400 0.229 0.000 2.442 1070 K HA -0.186 4.134 4.320 -0.001 0.000 0.198 1070 K C 1.517 178.210 176.600 0.155 0.000 1.044 1070 K CA 0.943 57.298 56.287 0.115 0.000 0.948 1070 K CB -0.163 32.285 32.500 -0.087 0.000 0.762 1070 K HN 0.486 nan 8.250 nan 0.000 0.472 1071 W N 0.293 121.757 121.300 0.273 0.000 3.103 1071 W HA 0.238 4.897 4.660 -0.001 0.000 0.325 1071 W C 0.134 176.877 176.519 0.374 0.000 1.170 1071 W CA -0.402 57.155 57.345 0.354 0.000 1.712 1071 W CB 0.315 29.948 29.460 0.289 0.000 1.068 1071 W HN -0.023 nan 8.180 nan 0.000 0.592 1072 M N 0.861 120.696 119.600 0.391 0.000 2.211 1072 M HA 0.360 4.840 4.480 -0.001 0.000 0.356 1072 M C 0.628 176.767 176.300 -0.268 0.000 1.216 1072 M CA -0.188 55.190 55.300 0.130 0.000 1.134 1072 M CB 1.110 33.744 32.600 0.057 0.000 1.564 1072 M HN -0.269 nan 8.290 nan 0.000 0.463 1073 A N 4.676 127.218 122.820 -0.462 0.000 2.445 1073 A HA 0.270 4.590 4.320 -0.001 0.000 0.242 1073 A C -1.713 175.446 177.584 -0.709 0.000 1.075 1073 A CA -1.210 50.195 52.037 -1.054 0.000 0.777 1073 A CB -0.393 18.345 19.000 -0.437 0.000 1.013 1073 A HN 0.623 nan 8.150 nan 0.000 0.493 1074 P HA -0.250 nan 4.420 nan 0.000 0.216 1074 P C 1.305 178.537 177.300 -0.114 0.000 1.154 1074 P CA 1.840 64.741 63.100 -0.331 0.000 0.865 1074 P CB 0.073 31.527 31.700 -0.411 0.000 0.789 1075 E N -1.209 118.873 120.200 -0.196 0.000 2.409 1075 E HA -0.095 4.254 4.350 -0.001 0.000 0.198 1075 E C 0.997 177.536 176.600 -0.101 0.000 1.024 1075 E CA 1.391 57.726 56.400 -0.109 0.000 0.861 1075 E CB -1.199 28.440 29.700 -0.101 0.000 0.788 1075 E HN 0.206 nan 8.360 nan 0.000 0.521 1076 T N 1.202 115.651 114.554 -0.174 0.000 3.021 1076 T HA 0.211 4.561 4.350 -0.001 0.000 0.245 1076 T C 2.085 176.672 174.700 -0.187 0.000 1.028 1076 T CA 0.260 62.197 62.100 -0.273 0.000 1.139 1076 T CB -0.049 68.556 68.868 -0.438 0.000 0.884 1076 T HN 0.054 nan 8.240 nan 0.000 0.457 1077 I N 0.661 121.154 120.570 -0.128 0.000 2.118 1077 I HA -0.225 3.944 4.170 -0.001 0.000 0.241 1077 I C 1.980 177.992 176.117 -0.175 0.000 1.070 1077 I CA 1.871 63.088 61.300 -0.138 0.000 1.327 1077 I CB -0.373 37.537 38.000 -0.150 0.000 1.034 1077 I HN 0.172 nan 8.210 nan 0.000 0.405 1078 F N 0.927 120.796 119.950 -0.134 0.000 2.037 1078 F HA -0.171 4.355 4.527 -0.001 0.000 0.291 1078 F C 2.063 177.810 175.800 -0.089 0.000 1.137 1078 F CA 1.367 59.305 58.000 -0.103 0.000 1.178 1078 F CB -0.315 38.618 39.000 -0.111 0.000 0.995 1078 F HN 0.069 nan 8.300 nan 0.000 0.472 1079 D N -0.405 120.053 120.400 0.097 0.000 2.349 1079 D HA 0.097 4.736 4.640 -0.001 0.000 0.214 1079 D C 0.531 176.821 176.300 -0.017 0.000 1.063 1079 D CA 0.127 54.145 54.000 0.030 0.000 0.847 1079 D CB -0.027 40.782 40.800 0.016 0.000 0.933 1079 D HN 0.154 nan 8.370 nan 0.000 0.513 1080 R N -0.638 119.823 120.500 -0.064 0.000 3.953 1080 R HA -0.155 4.184 4.340 -0.001 0.000 0.340 1080 R C 0.135 176.372 176.300 -0.104 0.000 1.195 1080 R CA 0.741 56.789 56.100 -0.086 0.000 0.929 1080 R CB -2.380 27.925 30.300 0.007 0.000 1.402 1080 R HN 0.280 nan 8.270 nan 0.000 0.540 1081 V N -1.412 118.420 119.914 -0.137 0.000 2.407 1081 V HA 0.502 4.621 4.120 -0.001 0.000 0.278 1081 V C -0.112 175.886 176.094 -0.160 0.000 1.037 1081 V CA -0.678 61.588 62.300 -0.056 0.000 0.900 1081 V CB 0.780 32.596 31.823 -0.012 0.000 0.983 1081 V HN 0.107 nan 8.190 nan 0.000 0.459 1082 Y N 4.127 124.454 120.300 0.046 0.000 2.328 1082 Y HA 0.699 5.249 4.550 -0.001 0.000 0.337 1082 Y C 0.958 176.900 175.900 0.070 0.000 1.008 1082 Y CA 0.095 58.236 58.100 0.068 0.000 1.129 1082 Y CB 1.971 40.472 38.460 0.068 0.000 1.185 1082 Y HN 0.992 nan 8.280 nan 0.000 0.476 1083 T N -0.781 113.901 114.554 0.213 0.000 2.864 1083 T HA 0.302 4.651 4.350 -0.001 0.000 0.289 1083 T C 0.373 175.198 174.700 0.209 0.000 1.082 1083 T CA -0.725 61.478 62.100 0.172 0.000 1.009 1083 T CB 1.226 70.163 68.868 0.115 0.000 1.234 1083 T HN 0.446 nan 8.240 nan 0.000 0.526 1084 I N 0.799 121.482 120.570 0.188 0.000 2.454 1084 I HA -0.049 4.121 4.170 -0.001 0.000 0.254 1084 I C 2.170 178.443 176.117 0.259 0.000 1.156 1084 I CA 1.489 62.939 61.300 0.250 0.000 1.433 1084 I CB -0.492 37.638 38.000 0.216 0.000 1.082 1084 I HN 0.580 nan 8.210 nan 0.000 0.432 1085 Q N -0.352 119.548 119.800 0.167 0.000 2.331 1085 Q HA -0.014 4.325 4.340 -0.001 0.000 0.203 1085 Q C 2.422 178.539 176.000 0.195 0.000 0.944 1085 Q CA 1.236 57.112 55.803 0.122 0.000 0.892 1085 Q CB -0.289 28.496 28.738 0.078 0.000 0.983 1085 Q HN 0.692 nan 8.270 nan 0.000 0.482 1086 S N 0.595 116.424 115.700 0.214 0.000 2.406 1086 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 1086 S C 1.364 176.193 174.600 0.383 0.000 1.020 1086 S CA 1.000 59.353 58.200 0.255 0.000 0.965 1086 S CB -0.036 63.248 63.200 0.140 0.000 0.798 1086 S HN 0.106 nan 8.310 nan 0.000 0.488 1087 D N 1.608 122.246 120.400 0.396 0.000 2.144 1087 D HA -0.027 4.613 4.640 -0.001 0.000 0.199 1087 D C 2.062 178.692 176.300 0.551 0.000 0.984 1087 D CA 0.891 55.191 54.000 0.500 0.000 0.834 1087 D CB -0.486 40.630 40.800 0.527 0.000 0.955 1087 D HN 0.328 nan 8.370 nan 0.000 0.465 1088 V N 0.823 120.920 119.914 0.305 0.000 2.332 1088 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 1088 V C 2.197 178.490 176.094 0.331 0.000 1.055 1088 V CA 1.323 63.655 62.300 0.053 0.000 1.038 1088 V CB -0.477 31.202 31.823 -0.240 0.000 0.651 1088 V HN 0.402 nan 8.190 nan 0.000 0.450 1089 W N 1.400 122.860 121.300 0.267 0.000 2.317 1089 W HA -0.254 4.405 4.660 -0.000 0.000 0.318 1089 W C 2.599 179.412 176.519 0.491 0.000 1.227 1089 W CA 2.529 60.115 57.345 0.401 0.000 1.269 1089 W CB -0.601 29.050 29.460 0.318 0.000 1.155 1089 W HN 0.396 nan 8.180 nan 0.000 0.484 1090 S N 0.530 116.690 115.700 0.766 0.000 2.399 1090 S HA -0.233 4.236 4.470 -0.001 0.000 0.231 1090 S C 1.552 176.522 174.600 0.616 0.000 1.022 1090 S CA 1.423 60.059 58.200 0.727 0.000 0.983 1090 S CB -1.175 62.436 63.200 0.684 0.000 0.803 1090 S HN 0.303 nan 8.310 nan 0.000 0.480 1091 F N 3.031 123.235 119.950 0.423 0.000 2.126 1091 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 1091 F C 2.303 178.249 175.800 0.243 0.000 1.096 1091 F CA 1.120 59.326 58.000 0.345 0.000 1.255 1091 F CB -1.038 38.184 39.000 0.371 0.000 0.997 1091 F HN 0.221 nan 8.300 nan 0.000 0.479 1092 G N -0.084 108.793 108.800 0.127 0.000 2.446 1092 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 1092 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 1092 G C 1.748 176.735 174.900 0.145 0.000 1.168 1092 G CA 1.330 46.303 45.100 -0.212 0.000 0.771 1092 G HN 0.343 nan 8.290 nan 0.000 0.551 1093 V N 0.906 121.107 119.914 0.479 0.000 2.343 1093 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 1093 V C 2.672 178.969 176.094 0.339 0.000 1.051 1093 V CA 1.554 64.048 62.300 0.324 0.000 1.036 1093 V CB -0.618 31.182 31.823 -0.037 0.000 0.654 1093 V HN 0.341 nan 8.190 nan 0.000 0.451 1094 L N -0.128 121.316 121.223 0.370 0.000 2.042 1094 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 1094 L C 2.226 179.196 176.870 0.166 0.000 1.076 1094 L CA 1.825 56.855 54.840 0.315 0.000 0.749 1094 L CB -0.795 41.406 42.059 0.238 0.000 0.893 1094 L HN 0.207 nan 8.230 nan 0.000 0.432 1095 L N -2.082 119.126 121.223 -0.025 0.000 2.013 1095 L HA -0.294 4.045 4.340 -0.001 0.000 0.212 1095 L C 2.460 179.501 176.870 0.285 0.000 1.073 1095 L CA 2.066 56.931 54.840 0.042 0.000 0.753 1095 L CB -0.837 41.112 42.059 -0.184 0.000 0.890 1095 L HN 0.498 nan 8.230 nan 0.000 0.432 1096 W N 1.326 122.690 121.300 0.107 0.000 2.318 1096 W HA -0.248 4.412 4.660 -0.000 0.000 0.313 1096 W C 2.508 179.124 176.519 0.161 0.000 1.221 1096 W CA 2.015 59.460 57.345 0.166 0.000 1.266 1096 W CB -0.045 29.528 29.460 0.188 0.000 1.150 1096 W HN 0.125 nan 8.180 nan 0.000 0.496 1097 E N -0.107 120.389 120.200 0.493 0.000 2.085 1097 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 1097 E C 2.094 178.743 176.600 0.083 0.000 0.994 1097 E CA 1.847 58.443 56.400 0.327 0.000 0.801 1097 E CB -0.537 29.401 29.700 0.396 0.000 0.743 1097 E HN 0.385 nan 8.360 nan 0.000 0.453 1098 I N 0.075 120.695 120.570 0.082 0.000 2.179 1098 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 1098 I C 1.635 177.551 176.117 -0.336 0.000 1.088 1098 I CA 1.263 62.502 61.300 -0.101 0.000 1.357 1098 I CB -0.162 37.785 38.000 -0.089 0.000 1.051 1098 I HN 0.047 nan 8.210 nan 0.000 0.409 1099 F N 0.348 120.216 119.950 -0.136 0.000 2.797 1099 F HA 0.006 4.533 4.527 -0.001 0.000 0.302 1099 F C 2.279 177.939 175.800 -0.233 0.000 1.130 1099 F CA 0.297 58.195 58.000 -0.169 0.000 1.387 1099 F CB -0.143 38.789 39.000 -0.114 0.000 1.107 1099 F HN 0.050 nan 8.300 nan 0.000 0.577 1100 S N -0.698 114.831 115.700 -0.284 0.000 2.540 1100 S HA 0.144 4.613 4.470 -0.001 0.000 0.218 1100 S C 0.806 175.294 174.600 -0.187 0.000 0.977 1100 S CA -0.160 57.868 58.200 -0.286 0.000 0.918 1100 S CB -0.441 62.326 63.200 -0.722 0.000 0.806 1100 S HN 0.301 nan 8.310 nan 0.000 0.496 1101 L N 1.064 122.069 121.223 -0.363 0.000 3.660 1101 L HA -0.222 4.118 4.340 -0.001 0.000 0.440 1101 L C 1.030 177.774 176.870 -0.210 0.000 1.262 1101 L CA 0.364 54.946 54.840 -0.429 0.000 0.837 1101 L CB -2.036 39.559 42.059 -0.774 0.000 1.689 1101 L HN 0.786 nan 8.230 nan 0.000 0.890 1102 G N -1.389 107.351 108.800 -0.100 0.000 2.165 1102 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.226 1102 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.226 1102 G C 0.354 175.298 174.900 0.074 0.000 1.035 1102 G CA 0.213 45.319 45.100 0.009 0.000 0.744 1102 G HN 1.237 nan 8.290 nan 0.000 0.501 1103 A N -0.408 122.468 122.820 0.094 0.000 2.272 1103 A HA 0.843 5.163 4.320 -0.001 0.000 0.275 1103 A C 0.931 178.731 177.584 0.361 0.000 1.096 1103 A CA 0.727 52.879 52.037 0.190 0.000 0.822 1103 A CB 0.908 20.007 19.000 0.165 0.000 1.088 1103 A HN 1.407 nan 8.150 nan 0.000 0.495 1104 S N 0.747 116.639 115.700 0.320 0.000 2.537 1104 S HA 0.515 4.985 4.470 -0.001 0.000 0.275 1104 S C -2.333 172.342 174.600 0.125 0.000 1.272 1104 S CA -1.330 57.025 58.200 0.259 0.000 1.050 1104 S CB 0.147 63.451 63.200 0.174 0.000 0.961 1104 S HN 0.478 nan 8.310 nan 0.000 0.496 1105 P HA 0.150 nan 4.420 nan 0.000 0.271 1105 P C -0.920 176.058 177.300 -0.537 0.000 1.244 1105 P CA -0.013 62.583 63.100 -0.840 0.000 0.793 1105 P CB -0.036 31.070 31.700 -0.989 0.000 0.984 1106 Y N -2.969 116.949 120.300 -0.636 0.000 2.988 1106 Y HA -0.168 4.382 4.550 -0.001 0.000 0.193 1106 Y C -1.789 174.005 175.900 -0.177 0.000 1.388 1106 Y CA -0.396 57.506 58.100 -0.330 0.000 0.904 1106 Y CB -2.679 35.649 38.460 -0.220 0.000 1.297 1106 Y HN 0.343 nan 8.280 nan 0.000 0.432 1107 P HA 0.267 nan 4.420 nan 0.000 0.268 1107 P C 1.261 178.594 177.300 0.055 0.000 1.204 1107 P CA 1.536 64.668 63.100 0.052 0.000 0.768 1107 P CB 1.253 33.028 31.700 0.124 0.000 0.842 1108 G N 2.128 110.955 108.800 0.045 0.000 4.655 1108 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.220 1108 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.220 1108 G C 0.330 175.243 174.900 0.022 0.000 1.403 1108 G CA 0.153 45.274 45.100 0.035 0.000 0.931 1108 G HN 0.811 nan 8.290 nan 0.000 0.654 1109 V N 2.375 122.311 119.914 0.037 0.000 2.790 1109 V HA 0.371 4.491 4.120 -0.001 0.000 0.304 1109 V C 0.553 176.624 176.094 -0.039 0.000 1.142 1109 V CA 1.177 63.493 62.300 0.026 0.000 1.282 1109 V CB 0.281 32.158 31.823 0.089 0.000 0.877 1109 V HN 0.657 nan 8.190 nan 0.000 0.504 1110 K N 6.464 126.838 120.400 -0.045 0.000 2.144 1110 K HA 0.552 4.871 4.320 -0.001 0.000 0.270 1110 K C -0.310 176.197 176.600 -0.155 0.000 1.005 1110 K CA -0.706 55.528 56.287 -0.089 0.000 0.932 1110 K CB 1.331 33.800 32.500 -0.052 0.000 1.021 1110 K HN 0.627 nan 8.250 nan 0.000 0.462 1111 I N 4.311 124.732 120.570 -0.248 0.000 2.318 1111 I HA 0.075 4.245 4.170 -0.001 0.000 0.285 1111 I C -0.300 175.696 176.117 -0.203 0.000 1.127 1111 I CA -0.430 60.614 61.300 -0.426 0.000 1.243 1111 I CB -1.068 36.575 38.000 -0.594 0.000 1.498 1111 I HN 0.721 nan 8.210 nan 0.000 0.535 1112 D N 2.563 122.921 120.400 -0.070 0.000 2.595 1112 D HA 0.183 4.822 4.640 -0.001 0.000 0.268 1112 D C 0.749 177.051 176.300 0.004 0.000 1.181 1112 D CA -0.621 53.359 54.000 -0.033 0.000 1.085 1112 D CB 0.928 41.715 40.800 -0.022 0.000 1.186 1112 D HN 0.126 nan 8.370 nan 0.000 0.621 1113 E N -0.899 119.291 120.200 -0.017 0.000 2.482 1113 E HA -0.090 4.260 4.350 -0.001 0.000 0.196 1113 E C 0.904 177.508 176.600 0.005 0.000 1.047 1113 E CA 0.421 56.803 56.400 -0.030 0.000 0.869 1113 E CB 0.256 29.924 29.700 -0.053 0.000 0.836 1113 E HN 0.363 nan 8.360 nan 0.000 0.520 1114 E N -0.191 120.025 120.200 0.027 0.000 2.216 1114 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 1114 E C 1.732 178.352 176.600 0.033 0.000 0.973 1114 E CA -0.025 56.392 56.400 0.029 0.000 0.851 1114 E CB -0.432 29.277 29.700 0.016 0.000 0.804 1114 E HN 0.204 nan 8.360 nan 0.000 0.477 1115 F N 2.496 122.392 119.950 -0.089 0.000 2.054 1115 F HA -0.422 4.104 4.527 -0.001 0.000 0.294 1115 F C 2.378 178.106 175.800 -0.120 0.000 1.126 1115 F CA 2.169 60.086 58.000 -0.140 0.000 1.226 1115 F CB -0.778 38.101 39.000 -0.201 0.000 0.947 1115 F HN 0.018 nan 8.300 nan 0.000 0.509 1116 C N 0.812 120.109 119.300 -0.005 0.000 2.385 1116 C HA -0.253 4.207 4.460 -0.001 0.000 0.275 1116 C C 2.874 177.886 174.990 0.036 0.000 1.207 1116 C CA 1.660 60.633 59.018 -0.075 0.000 1.760 1116 C CB -1.571 26.082 27.740 -0.144 0.000 2.051 1116 C HN 0.585 nan 8.230 nan 0.000 0.467 1117 R N 0.540 121.074 120.500 0.058 0.000 2.070 1117 R HA -0.110 4.230 4.340 -0.001 0.000 0.233 1117 R C 2.535 178.805 176.300 -0.049 0.000 1.137 1117 R CA 1.436 57.581 56.100 0.076 0.000 0.945 1117 R CB -0.296 30.028 30.300 0.041 0.000 0.845 1117 R HN 0.520 nan 8.270 nan 0.000 0.430 1118 R N 0.219 120.655 120.500 -0.107 0.000 2.091 1118 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 1118 R C 2.394 178.577 176.300 -0.195 0.000 1.136 1118 R CA 1.469 57.486 56.100 -0.139 0.000 0.959 1118 R CB -0.486 29.730 30.300 -0.141 0.000 0.856 1118 R HN 0.195 nan 8.270 nan 0.000 0.437 1119 L N 1.500 122.519 121.223 -0.339 0.000 2.012 1119 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 1119 L C 2.203 178.971 176.870 -0.170 0.000 1.073 1119 L CA 1.824 56.463 54.840 -0.335 0.000 0.748 1119 L CB -0.277 41.422 42.059 -0.599 0.000 0.891 1119 L HN -0.005 nan 8.230 nan 0.000 0.431 1120 K N -0.847 119.449 120.400 -0.173 0.000 2.362 1120 K HA -0.140 4.179 4.320 -0.001 0.000 0.200 1120 K C 1.636 178.137 176.600 -0.165 0.000 1.046 1120 K CA 1.234 57.383 56.287 -0.230 0.000 0.952 1120 K CB 0.085 32.312 32.500 -0.455 0.000 0.753 1120 K HN 0.480 nan 8.250 nan 0.000 0.466 1121 E N -1.796 118.330 120.200 -0.123 0.000 2.452 1121 E HA 0.055 4.404 4.350 -0.001 0.000 0.197 1121 E C 0.707 177.270 176.600 -0.061 0.000 1.022 1121 E CA 0.484 56.831 56.400 -0.089 0.000 0.890 1121 E CB 0.931 30.586 29.700 -0.076 0.000 0.918 1121 E HN 0.498 nan 8.360 nan 0.000 0.496 1122 G N 1.063 109.833 108.800 -0.050 0.000 2.613 1122 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.199 1122 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.199 1122 G C 0.392 175.285 174.900 -0.011 0.000 0.991 1122 G CA -0.269 44.818 45.100 -0.022 0.000 0.756 1122 G HN 0.124 nan 8.290 nan 0.000 0.515 1123 T N 2.997 117.529 114.554 -0.037 0.000 2.930 1123 T HA 0.590 4.940 4.350 -0.001 0.000 0.306 1123 T C 0.263 174.951 174.700 -0.021 0.000 1.045 1123 T CA 0.266 62.349 62.100 -0.029 0.000 1.134 1123 T CB 1.053 69.881 68.868 -0.066 0.000 0.961 1123 T HN 0.336 nan 8.240 nan 0.000 0.545 1124 R N 1.702 122.211 120.500 0.015 0.000 2.764 1124 R HA 0.403 4.743 4.340 -0.001 0.000 0.270 1124 R C -0.445 175.862 176.300 0.012 0.000 1.014 1124 R CA -0.927 55.155 56.100 -0.030 0.000 0.904 1124 R CB 1.405 31.754 30.300 0.081 0.000 1.236 1124 R HN 0.581 nan 8.270 nan 0.000 0.466 1125 M N 1.483 120.984 119.600 -0.165 0.000 2.245 1125 M HA 0.248 4.728 4.480 -0.001 0.000 0.330 1125 M C 0.819 177.279 176.300 0.268 0.000 1.098 1125 M CA 0.497 55.730 55.300 -0.110 0.000 1.172 1125 M CB 0.427 32.655 32.600 -0.621 0.000 1.467 1125 M HN 0.144 nan 8.290 nan 0.000 0.454 1126 R N 0.598 121.233 120.500 0.224 0.000 2.649 1126 R HA 0.505 4.844 4.340 -0.001 0.000 0.270 1126 R C -0.220 176.165 176.300 0.140 0.000 1.105 1126 R CA -0.570 55.630 56.100 0.167 0.000 1.193 1126 R CB 0.490 30.839 30.300 0.082 0.000 1.120 1126 R HN 0.789 nan 8.270 nan 0.000 0.561 1127 A N 2.900 125.461 122.820 -0.432 0.000 2.477 1127 A HA 0.259 4.579 4.320 -0.001 0.000 0.246 1127 A C -1.951 175.501 177.584 -0.221 0.000 1.078 1127 A CA -1.059 50.587 52.037 -0.652 0.000 0.770 1127 A CB -0.282 18.172 19.000 -0.911 0.000 1.011 1127 A HN 0.433 nan 8.150 nan 0.000 0.494 1128 P HA 0.260 nan 4.420 nan 0.000 0.278 1128 P C -0.357 176.768 177.300 -0.292 0.000 1.266 1128 P CA -0.437 62.424 63.100 -0.398 0.000 0.807 1128 P CB 0.630 31.780 31.700 -0.917 0.000 1.094 1129 D N -0.775 119.422 120.400 -0.340 0.000 2.309 1129 D HA -0.130 4.509 4.640 -0.001 0.000 0.212 1129 D C 0.745 176.666 176.300 -0.631 0.000 0.968 1129 D CA 1.745 55.439 54.000 -0.511 0.000 0.882 1129 D CB -0.413 39.949 40.800 -0.731 0.000 0.918 1129 D HN 0.486 nan 8.370 nan 0.000 0.503 1130 Y N -0.787 119.420 120.300 -0.155 0.000 2.500 1130 Y HA 0.202 4.751 4.550 -0.001 0.000 0.246 1130 Y C 1.125 177.111 175.900 0.144 0.000 1.146 1130 Y CA -0.407 57.645 58.100 -0.081 0.000 1.230 1130 Y CB 0.285 38.523 38.460 -0.371 0.000 1.214 1130 Y HN -0.272 nan 8.280 nan 0.000 0.526 1131 T N 1.436 116.090 114.554 0.167 0.000 2.900 1131 T HA 0.214 4.563 4.350 -0.001 0.000 0.307 1131 T C 0.662 175.382 174.700 0.033 0.000 1.065 1131 T CA -0.065 62.069 62.100 0.056 0.000 1.105 1131 T CB 0.500 69.302 68.868 -0.108 0.000 0.979 1131 T HN 0.388 nan 8.240 nan 0.000 0.544 1132 T N 2.518 117.046 114.554 -0.044 0.000 2.902 1132 T HA 0.438 4.788 4.350 -0.001 0.000 0.280 1132 T C -1.839 172.845 174.700 -0.026 0.000 0.992 1132 T CA -1.703 60.393 62.100 -0.006 0.000 1.015 1132 T CB 0.953 69.826 68.868 0.007 0.000 1.044 1132 T HN 0.329 nan 8.240 nan 0.000 0.520 1133 P HA -0.049 nan 4.420 nan 0.000 0.216 1133 P C 1.066 178.388 177.300 0.035 0.000 1.150 1133 P CA 1.029 64.156 63.100 0.046 0.000 0.837 1133 P CB 0.055 31.779 31.700 0.040 0.000 0.786 1134 E N -1.398 118.805 120.200 0.005 0.000 2.107 1134 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 1134 E C 2.000 178.587 176.600 -0.021 0.000 0.982 1134 E CA 1.057 57.467 56.400 0.016 0.000 0.809 1134 E CB -0.802 28.914 29.700 0.027 0.000 0.756 1134 E HN 0.130 nan 8.360 nan 0.000 0.459 1135 M N -0.602 118.926 119.600 -0.121 0.000 2.175 1135 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 1135 M C 2.040 178.210 176.300 -0.216 0.000 1.063 1135 M CA 1.244 56.383 55.300 -0.268 0.000 1.119 1135 M CB -0.717 31.469 32.600 -0.689 0.000 1.377 1135 M HN 0.192 nan 8.290 nan 0.000 0.415 1136 Y N 1.406 121.557 120.300 -0.248 0.000 2.200 1136 Y HA -0.274 4.275 4.550 -0.001 0.000 0.290 1136 Y C 2.579 178.370 175.900 -0.182 0.000 1.137 1136 Y CA 2.119 60.105 58.100 -0.191 0.000 1.163 1136 Y CB -0.540 37.856 38.460 -0.107 0.000 0.988 1136 Y HN 0.274 nan 8.280 nan 0.000 0.518 1137 Q N -0.136 119.530 119.800 -0.223 0.000 2.096 1137 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 1137 Q C 2.027 177.840 176.000 -0.312 0.000 0.982 1137 Q CA 2.728 58.373 55.803 -0.264 0.000 0.850 1137 Q CB -0.696 27.974 28.738 -0.113 0.000 0.901 1137 Q HN 0.465 nan 8.270 nan 0.000 0.422 1138 T N 0.325 114.731 114.554 -0.247 0.000 2.777 1138 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 1138 T C 1.750 176.202 174.700 -0.414 0.000 1.040 1138 T CA 1.523 63.482 62.100 -0.234 0.000 1.141 1138 T CB -0.204 68.632 68.868 -0.054 0.000 0.868 1138 T HN 0.302 nan 8.240 nan 0.000 0.444 1139 M N 0.740 119.984 119.600 -0.594 0.000 2.073 1139 M HA -0.085 4.395 4.480 -0.001 0.000 0.258 1139 M C 2.221 177.676 176.300 -1.409 0.000 1.070 1139 M CA 1.800 56.426 55.300 -1.124 0.000 1.103 1139 M CB -0.770 31.142 32.600 -1.147 0.000 1.321 1139 M HN 0.183 nan 8.290 nan 0.000 0.405 1140 L N -0.358 120.294 121.223 -0.951 0.000 2.083 1140 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 1140 L C 1.974 178.650 176.870 -0.324 0.000 1.083 1140 L CA 0.879 55.397 54.840 -0.536 0.000 0.752 1140 L CB -0.931 40.866 42.059 -0.437 0.000 0.899 1140 L HN 0.293 nan 8.230 nan 0.000 0.433 1141 D N -0.245 119.965 120.400 -0.316 0.000 2.117 1141 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 1141 D C 2.243 178.461 176.300 -0.137 0.000 0.987 1141 D CA 1.300 55.201 54.000 -0.164 0.000 0.829 1141 D CB -0.356 40.337 40.800 -0.178 0.000 0.961 1141 D HN 0.356 nan 8.370 nan 0.000 0.460 1142 C N 0.183 119.308 119.300 -0.291 0.000 2.432 1142 C HA -0.099 4.360 4.460 -0.001 0.000 0.282 1142 C C 1.376 176.285 174.990 -0.135 0.000 1.388 1142 C CA -0.242 58.646 59.018 -0.217 0.000 1.777 1142 C CB -0.950 26.615 27.740 -0.292 0.000 1.882 1142 C HN 0.412 nan 8.230 nan 0.000 0.520 1143 W N 0.748 121.827 121.300 -0.370 0.000 3.213 1143 W HA 0.275 4.935 4.660 -0.001 0.000 0.430 1143 W C 0.885 177.331 176.519 -0.122 0.000 0.975 1143 W CA -0.872 56.029 57.345 -0.740 0.000 2.015 1143 W CB -1.694 27.152 29.460 -1.023 0.000 1.047 1143 W HN 0.434 nan 8.180 nan 0.000 0.797 1144 H N 0.115 119.297 119.070 0.187 0.000 2.964 1144 H HA 0.068 4.623 4.556 -0.001 0.000 0.328 1144 H C 1.551 177.085 175.328 0.345 0.000 1.030 1144 H CA 1.408 57.572 56.048 0.192 0.000 1.445 1144 H CB 1.149 30.969 29.762 0.098 0.000 1.449 1144 H HN 0.265 nan 8.280 nan 0.000 0.581 1145 G N 3.978 112.924 108.800 0.243 0.000 2.479 1145 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.220 1145 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.220 1145 G C 0.577 175.626 174.900 0.248 0.000 1.115 1145 G CA 0.420 45.662 45.100 0.238 0.000 0.757 1145 G HN 0.553 nan 8.290 nan 0.000 0.560 1146 E N 0.090 120.577 120.200 0.479 0.000 2.092 1146 E HA 0.403 4.753 4.350 -0.001 0.000 0.271 1146 E C -1.535 175.165 176.600 0.167 0.000 0.919 1146 E CA -2.659 53.908 56.400 0.279 0.000 0.760 1146 E CB 1.841 31.694 29.700 0.256 0.000 1.106 1146 E HN -0.085 nan 8.360 nan 0.000 0.408 1147 P HA -0.221 nan 4.420 nan 0.000 0.216 1147 P C 0.912 178.224 177.300 0.021 0.000 1.154 1147 P CA 1.640 64.791 63.100 0.085 0.000 0.865 1147 P CB 0.194 31.930 31.700 0.060 0.000 0.789 1148 S N -1.926 113.764 115.700 -0.018 0.000 2.515 1148 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 1148 S C 1.626 176.152 174.600 -0.123 0.000 0.987 1148 S CA 0.651 58.820 58.200 -0.052 0.000 0.936 1148 S CB -0.738 62.437 63.200 -0.041 0.000 0.766 1148 S HN 0.108 nan 8.310 nan 0.000 0.528 1149 Q N 0.664 120.321 119.800 -0.238 0.000 2.319 1149 Q HA 0.293 4.632 4.340 -0.001 0.000 0.202 1149 Q C 0.065 175.847 176.000 -0.363 0.000 0.896 1149 Q CA 0.061 55.596 55.803 -0.445 0.000 0.942 1149 Q CB 0.287 28.441 28.738 -0.974 0.000 1.083 1149 Q HN 0.615 nan 8.270 nan 0.000 0.510 1150 R N 1.976 122.381 120.500 -0.157 0.000 2.490 1150 R HA 0.232 4.571 4.340 -0.001 0.000 0.278 1150 R C -2.121 174.121 176.300 -0.097 0.000 1.069 1150 R CA -1.531 54.535 56.100 -0.056 0.000 1.080 1150 R CB 0.031 30.350 30.300 0.031 0.000 1.030 1150 R HN -0.023 nan 8.270 nan 0.000 0.491 1151 P HA -0.030 nan 4.420 nan 0.000 0.272 1151 P C -0.199 176.997 177.300 -0.174 0.000 1.230 1151 P CA -0.217 62.807 63.100 -0.127 0.000 0.788 1151 P CB 0.540 32.166 31.700 -0.123 0.000 0.949 1152 T N -1.510 112.965 114.554 -0.131 0.000 2.788 1152 T HA 0.198 4.548 4.350 -0.001 0.000 0.287 1152 T C 0.997 175.587 174.700 -0.182 0.000 1.007 1152 T CA -0.139 61.879 62.100 -0.137 0.000 1.005 1152 T CB -0.068 68.783 68.868 -0.028 0.000 1.012 1152 T HN 0.107 nan 8.240 nan 0.000 0.530 1153 F N 0.313 120.223 119.950 -0.067 0.000 2.325 1153 F HA 0.068 4.595 4.527 -0.001 0.000 0.299 1153 F C 2.997 178.748 175.800 -0.081 0.000 1.090 1153 F CA 0.856 58.776 58.000 -0.133 0.000 1.392 1153 F CB -0.709 38.193 39.000 -0.163 0.000 1.053 1153 F HN 0.555 nan 8.300 nan 0.000 0.521 1154 S N -0.182 115.594 115.700 0.126 0.000 2.356 1154 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 1154 S C 1.933 176.580 174.600 0.080 0.000 1.032 1154 S CA 1.416 59.669 58.200 0.088 0.000 1.005 1154 S CB -0.295 62.947 63.200 0.068 0.000 0.867 1154 S HN 0.427 nan 8.310 nan 0.000 0.449 1155 E N 0.875 121.104 120.200 0.048 0.000 2.110 1155 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 1155 E C 1.998 178.651 176.600 0.087 0.000 0.988 1155 E CA 0.854 57.283 56.400 0.048 0.000 0.804 1155 E CB -0.270 29.429 29.700 -0.001 0.000 0.745 1155 E HN 0.397 nan 8.360 nan 0.000 0.458 1156 L N 0.364 121.623 121.223 0.060 0.000 2.093 1156 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 1156 L C 2.391 179.393 176.870 0.219 0.000 1.085 1156 L CA 0.589 55.506 54.840 0.128 0.000 0.755 1156 L CB -0.249 41.820 42.059 0.016 0.000 0.904 1156 L HN 0.055 nan 8.230 nan 0.000 0.435 1157 V N -0.104 119.918 119.914 0.180 0.000 2.358 1157 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 1157 V C 2.458 178.763 176.094 0.352 0.000 1.047 1157 V CA 2.038 64.486 62.300 0.247 0.000 1.035 1157 V CB -0.343 31.549 31.823 0.115 0.000 0.658 1157 V HN 0.492 nan 8.190 nan 0.000 0.452 1158 E N -0.186 120.154 120.200 0.233 0.000 2.047 1158 E HA -0.297 4.053 4.350 -0.001 0.000 0.191 1158 E C 2.220 178.922 176.600 0.171 0.000 0.987 1158 E CA 1.766 58.278 56.400 0.186 0.000 0.799 1158 E CB -0.248 29.532 29.700 0.135 0.000 0.752 1158 E HN 0.783 nan 8.360 nan 0.000 0.449 1159 H N -0.017 119.113 119.070 0.100 0.000 2.357 1159 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 1159 H C 1.910 177.290 175.328 0.087 0.000 1.082 1159 H CA 1.790 57.880 56.048 0.070 0.000 1.342 1159 H CB -0.121 29.672 29.762 0.053 0.000 1.389 1159 H HN 0.182 nan 8.280 nan 0.000 0.511 1160 L N -0.660 120.617 121.223 0.091 0.000 2.156 1160 L HA -0.008 4.332 4.340 -0.001 0.000 0.208 1160 L C 2.755 179.597 176.870 -0.047 0.000 1.095 1160 L CA 0.911 55.796 54.840 0.074 0.000 0.770 1160 L CB -0.572 41.705 42.059 0.363 0.000 0.914 1160 L HN 0.501 nan 8.230 nan 0.000 0.439 1161 G N -0.186 108.570 108.800 -0.073 0.000 2.422 1161 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 1161 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 1161 G C 1.379 176.116 174.900 -0.273 0.000 1.146 1161 G CA 0.571 45.400 45.100 -0.452 0.000 0.769 1161 G HN 0.294 nan 8.290 nan 0.000 0.547 1162 N N 0.343 118.942 118.700 -0.168 0.000 2.058 1162 N HA -0.076 4.664 4.740 -0.001 0.000 0.191 1162 N C 2.107 177.511 175.510 -0.178 0.000 1.037 1162 N CA 0.709 53.670 53.050 -0.149 0.000 0.848 1162 N CB -0.546 37.872 38.487 -0.115 0.000 1.021 1162 N HN 0.130 nan 8.380 nan 0.000 0.422 1163 L N 0.711 121.785 121.223 -0.248 0.000 2.042 1163 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 1163 L C 2.166 178.958 176.870 -0.130 0.000 1.076 1163 L CA 0.998 55.719 54.840 -0.197 0.000 0.749 1163 L CB -1.012 40.906 42.059 -0.237 0.000 0.893 1163 L HN 0.172 nan 8.230 nan 0.000 0.432 1164 L N -0.858 120.271 121.223 -0.157 0.000 2.017 1164 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 1164 L C 2.514 179.297 176.870 -0.146 0.000 1.073 1164 L CA 1.724 56.472 54.840 -0.153 0.000 0.745 1164 L CB -0.664 41.233 42.059 -0.270 0.000 0.894 1164 L HN 0.363 nan 8.230 nan 0.000 0.432 1165 Q N -1.119 118.581 119.800 -0.166 0.000 2.170 1165 Q HA -0.136 4.204 4.340 -0.001 0.000 0.203 1165 Q C 2.201 178.142 176.000 -0.098 0.000 0.976 1165 Q CA 1.443 57.169 55.803 -0.129 0.000 0.858 1165 Q CB -0.297 28.366 28.738 -0.126 0.000 0.907 1165 Q HN 0.660 nan 8.270 nan 0.000 0.433 1166 A N 1.393 124.157 122.820 -0.093 0.000 1.930 1166 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 1166 A C 1.877 179.419 177.584 -0.070 0.000 1.175 1166 A CA 1.379 53.372 52.037 -0.074 0.000 0.627 1166 A CB -0.679 18.281 19.000 -0.067 0.000 0.815 1166 A HN 0.411 nan 8.150 nan 0.000 0.443 1167 N N 0.335 118.996 118.700 -0.066 0.000 2.223 1167 N HA -0.091 4.649 4.740 -0.001 0.000 0.185 1167 N C 1.389 176.853 175.510 -0.076 0.000 1.016 1167 N CA 1.238 54.257 53.050 -0.051 0.000 0.863 1167 N CB -0.110 38.365 38.487 -0.020 0.000 0.983 1167 N HN 0.369 nan 8.380 nan 0.000 0.429 1168 A N 0.444 123.214 122.820 -0.084 0.000 2.423 1168 A HA 0.168 4.487 4.320 -0.001 0.000 0.246 1168 A C 0.661 178.190 177.584 -0.093 0.000 1.278 1168 A CA -0.359 51.623 52.037 -0.092 0.000 0.903 1168 A CB 0.098 19.047 19.000 -0.085 0.000 0.997 1168 A HN 0.355 nan 8.150 nan 0.000 0.510 1169 Q N 0.459 120.205 119.800 -0.090 0.000 2.474 1169 Q HA 0.220 4.559 4.340 -0.001 0.000 0.256 1169 Q C 0.544 176.487 176.000 -0.094 0.000 1.048 1169 Q CA 0.326 56.080 55.803 -0.082 0.000 0.922 1169 Q CB 0.398 29.092 28.738 -0.073 0.000 1.288 1169 Q HN 0.812 nan 8.270 nan 0.000 0.484 1170 Q N 0.372 120.125 119.800 -0.078 0.000 2.527 1170 Q HA 0.248 4.587 4.340 -0.001 0.000 0.220 1170 Q C -0.514 175.445 176.000 -0.069 0.000 1.014 1170 Q CA -0.880 54.875 55.803 -0.079 0.000 0.978 1170 Q CB 0.343 29.043 28.738 -0.063 0.000 1.245 1170 Q HN 0.613 nan 8.270 nan 0.000 0.513 1171 D N 0.000 120.363 120.400 -0.062 0.000 6.856 1171 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 1171 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1171 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 1171 D HN 0.000 nan 8.370 nan 0.000 0.683