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 3efl_1_A DATA FIRST_RESID 817 DATA SEQUENCE AERLPYDASK WEFPRDRLKL GKPLGRGXXG QVIEADAFGI DXXXTCRTVA DATA SEQUENCE VKMLKEXXTH SEHRALMSEL KILIHIGHHL NVVNLLGACT KPGGPLMVIV DATA SEQUENCE EFCKFGNLST YLRSKRNEFV PYKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVAPEDLY KDFLTLEHLI CYSFQVAKGM DATA SEQUENCE EFLASRKCIH RDLAARNILL SEKNVVKICD FGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XPLKWMAPET IFDRVYTIQS DVWSFGVLLW EIFSLGASPY PGVKIDEEFC DATA SEQUENCE RRLKEGTRMR APDYTTPEMY QTMLDCWHGE PSQRPTFSEL VEHLGNLLQA DATA SEQUENCE NAQQDRHHHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 817 A HA 0.000 nan 4.320 nan 0.000 0.244 817 A C 0.000 177.528 177.584 -0.093 0.000 1.274 817 A CA 0.000 51.902 52.037 -0.225 0.000 0.836 817 A CB 0.000 18.846 19.000 -0.257 0.000 0.831 818 E N 0.295 120.444 120.200 -0.085 0.000 2.393 818 E HA -0.202 4.146 4.350 -0.003 0.000 0.201 818 E C 1.699 178.282 176.600 -0.027 0.000 1.025 818 E CA 1.543 57.916 56.400 -0.045 0.000 0.856 818 E CB -0.108 29.564 29.700 -0.047 0.000 0.771 818 E HN 0.488 nan 8.360 nan 0.000 0.526 819 R N -0.428 120.046 120.500 -0.043 0.000 2.156 819 R HA 0.094 4.432 4.340 -0.003 0.000 0.207 819 R C 0.521 176.821 176.300 0.001 0.000 1.040 819 R CA -0.145 55.942 56.100 -0.022 0.000 1.013 819 R CB 0.067 30.346 30.300 -0.036 0.000 0.931 819 R HN 0.064 nan 8.270 nan 0.000 0.465 820 L N 3.025 124.248 121.223 0.000 0.000 2.313 820 L HA 0.307 4.646 4.340 -0.003 0.000 0.282 820 L C -2.494 174.418 176.870 0.070 0.000 1.092 820 L CA -2.201 52.665 54.840 0.044 0.000 0.831 820 L CB 0.613 42.716 42.059 0.073 0.000 1.159 820 L HN -0.182 nan 8.230 nan 0.000 0.442 821 P HA -0.032 nan 4.420 nan 0.000 0.270 821 P C -1.680 175.714 177.300 0.157 0.000 1.227 821 P CA 0.197 63.361 63.100 0.106 0.000 0.788 821 P CB 0.123 31.870 31.700 0.080 0.000 0.926 822 Y N 1.398 121.737 120.300 0.066 0.000 2.365 822 Y HA 0.228 4.776 4.550 -0.003 0.000 0.340 822 Y C 0.006 175.985 175.900 0.132 0.000 1.016 822 Y CA -0.958 57.198 58.100 0.093 0.000 1.196 822 Y CB 0.078 38.580 38.460 0.070 0.000 1.167 822 Y HN 0.217 nan 8.280 nan 0.000 0.509 823 D N 5.503 125.706 120.400 -0.329 0.000 2.453 823 D HA 0.266 4.905 4.640 -0.003 0.000 0.223 823 D C 0.830 176.786 176.300 -0.573 0.000 1.183 823 D CA 0.422 54.242 54.000 -0.300 0.000 0.933 823 D CB 0.717 41.474 40.800 -0.072 0.000 1.038 823 D HN 0.750 nan 8.370 nan 0.000 0.513 824 A N 2.668 125.121 122.820 -0.611 0.000 1.940 824 A HA -0.165 4.154 4.320 -0.003 0.000 0.219 824 A C 2.263 179.760 177.584 -0.144 0.000 1.176 824 A CA 1.400 53.216 52.037 -0.369 0.000 0.631 824 A CB -0.358 18.627 19.000 -0.024 0.000 0.814 824 A HN 0.528 nan 8.150 nan 0.000 0.446 825 S N -0.756 114.862 115.700 -0.137 0.000 2.383 825 S HA -0.172 4.296 4.470 -0.003 0.000 0.229 825 S C 1.994 176.497 174.600 -0.162 0.000 1.030 825 S CA 1.735 59.870 58.200 -0.108 0.000 1.002 825 S CB -0.172 62.970 63.200 -0.097 0.000 0.829 825 S HN 0.696 nan 8.310 nan 0.000 0.467 826 K N -0.615 119.625 120.400 -0.266 0.000 2.044 826 K HA -0.032 4.287 4.320 -0.003 0.000 0.204 826 K C 1.547 177.800 176.600 -0.578 0.000 1.045 826 K CA 0.998 56.983 56.287 -0.503 0.000 0.951 826 K CB -0.074 32.002 32.500 -0.706 0.000 0.738 826 K HN 0.419 nan 8.250 nan 0.000 0.443 827 W N 1.344 122.612 121.300 -0.053 0.000 2.762 827 W HA 0.172 4.830 4.660 -0.003 0.000 0.265 827 W C 0.295 176.926 176.519 0.187 0.000 1.263 827 W CA -0.742 56.647 57.345 0.074 0.000 1.411 827 W CB 0.130 29.685 29.460 0.157 0.000 1.065 827 W HN 0.025 nan 8.180 nan 0.000 0.609 828 E N 1.222 121.646 120.200 0.374 0.000 2.529 828 E HA -0.004 4.344 4.350 -0.003 0.000 0.259 828 E C -1.099 175.699 176.600 0.330 0.000 0.966 828 E CA 0.340 56.959 56.400 0.364 0.000 0.937 828 E CB -0.011 29.844 29.700 0.259 0.000 0.923 828 E HN -0.045 nan 8.360 nan 0.000 0.468 829 F N 5.388 125.427 119.950 0.149 0.000 2.551 829 F HA 0.515 5.041 4.527 -0.001 0.000 0.316 829 F C -2.335 173.516 175.800 0.085 0.000 1.089 829 F CA -2.711 55.350 58.000 0.102 0.000 0.915 829 F CB 1.752 40.814 39.000 0.103 0.000 1.186 829 F HN 0.375 nan 8.300 nan 0.000 0.456 830 P HA 0.297 nan 4.420 nan 0.000 0.276 830 P C 0.185 177.341 177.300 -0.238 0.000 1.235 830 P CA -0.108 62.789 63.100 -0.339 0.000 0.772 830 P CB 0.844 32.325 31.700 -0.365 0.000 0.871 831 R N 2.165 122.630 120.500 -0.058 0.000 2.096 831 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 831 R C 1.161 177.462 176.300 0.003 0.000 1.127 831 R CA 2.044 58.153 56.100 0.016 0.000 0.968 831 R CB -0.521 29.794 30.300 0.025 0.000 0.861 831 R HN 0.661 nan 8.270 nan 0.000 0.440 832 D N -0.357 120.020 120.400 -0.039 0.000 2.371 832 D HA -0.108 4.530 4.640 -0.003 0.000 0.221 832 D C 1.306 177.595 176.300 -0.019 0.000 0.986 832 D CA 0.546 54.529 54.000 -0.028 0.000 0.899 832 D CB 0.078 40.855 40.800 -0.039 0.000 0.902 832 D HN -0.101 nan 8.370 nan 0.000 0.530 833 R N -0.419 120.055 120.500 -0.042 0.000 2.317 833 R HA 0.274 4.612 4.340 -0.003 0.000 0.208 833 R C -0.379 176.069 176.300 0.247 0.000 0.914 833 R CA -0.286 55.850 56.100 0.060 0.000 1.060 833 R CB -0.185 30.028 30.300 -0.145 0.000 1.015 833 R HN 0.254 nan 8.270 nan 0.000 0.498 834 L N 0.826 122.164 121.223 0.192 0.000 2.313 834 L HA 0.342 4.680 4.340 -0.003 0.000 0.283 834 L C -0.297 176.631 176.870 0.098 0.000 1.013 834 L CA -0.297 54.662 54.840 0.198 0.000 0.816 834 L CB 1.655 43.836 42.059 0.204 0.000 1.236 834 L HN -0.238 nan 8.230 nan 0.000 0.419 835 K N 5.339 125.783 120.400 0.073 0.000 2.389 835 K HA 0.469 4.788 4.320 -0.003 0.000 0.261 835 K C -1.033 175.572 176.600 0.009 0.000 1.014 835 K CA -0.517 55.789 56.287 0.031 0.000 0.920 835 K CB 0.998 33.511 32.500 0.021 0.000 1.149 835 K HN 0.504 nan 8.250 nan 0.000 0.444 836 L N 2.555 123.781 121.223 0.005 0.000 2.410 836 L HA 0.177 4.516 4.340 -0.003 0.000 0.273 836 L C 1.076 177.931 176.870 -0.026 0.000 1.152 836 L CA -0.118 54.715 54.840 -0.011 0.000 0.855 836 L CB 0.573 42.631 42.059 -0.001 0.000 1.129 836 L HN 0.751 nan 8.230 nan 0.000 0.463 837 G N 3.106 111.877 108.800 -0.049 0.000 2.940 837 G HA2 0.361 4.320 3.960 -0.003 0.000 0.164 837 G HA3 0.361 4.320 3.960 -0.003 0.000 0.164 837 G C -0.679 174.196 174.900 -0.041 0.000 1.326 837 G CA -0.652 44.414 45.100 -0.057 0.000 1.020 837 G HN 0.651 nan 8.290 nan 0.000 0.586 838 K N 0.244 120.618 120.400 -0.042 0.000 2.154 838 K HA 0.445 4.763 4.320 -0.003 0.000 0.264 838 K C -2.747 173.854 176.600 0.002 0.000 1.008 838 K CA -1.184 55.095 56.287 -0.013 0.000 0.937 838 K CB 1.261 33.759 32.500 -0.002 0.000 1.002 838 K HN 0.022 nan 8.250 nan 0.000 0.469 839 P HA -0.015 nan 4.420 nan 0.000 0.268 839 P C -0.356 176.993 177.300 0.082 0.000 1.205 839 P CA -0.028 63.100 63.100 0.047 0.000 0.771 839 P CB 0.487 32.211 31.700 0.040 0.000 0.858 840 L N 1.039 122.340 121.223 0.130 0.000 2.672 840 L HA 0.443 4.782 4.340 -0.003 0.000 0.236 840 L C 1.023 178.015 176.870 0.204 0.000 1.092 840 L CA 0.239 55.203 54.840 0.207 0.000 0.887 840 L CB 0.267 42.517 42.059 0.318 0.000 1.168 840 L HN 0.538 nan 8.230 nan 0.000 0.502 841 G N 0.127 109.028 108.800 0.170 0.000 2.579 841 G HA2 0.470 4.429 3.960 -0.003 0.000 0.292 841 G HA3 0.470 4.429 3.960 -0.003 0.000 0.292 841 G C -1.848 173.111 174.900 0.099 0.000 1.484 841 G CA -0.604 44.575 45.100 0.132 0.000 0.813 841 G HN -0.102 nan 8.290 nan 0.000 0.515 842 R N 0.523 121.059 120.500 0.060 0.000 2.518 842 R HA 0.653 4.992 4.340 -0.003 0.000 0.296 842 R C -0.262 176.058 176.300 0.034 0.000 1.080 842 R CA -0.092 56.034 56.100 0.044 0.000 0.922 842 R CB 1.328 31.645 30.300 0.029 0.000 1.184 842 R HN 1.242 nan 8.270 nan 0.000 0.445 847 Q N -1.143 118.666 119.800 0.016 0.000 2.421 847 Q HA 0.766 5.104 4.340 -0.003 0.000 0.280 847 Q C -1.516 174.504 176.000 0.033 0.000 1.085 847 Q CA -1.157 54.664 55.803 0.031 0.000 0.807 847 Q CB 2.868 31.622 28.738 0.027 0.000 1.405 847 Q HN 0.461 nan 8.270 nan 0.000 0.419 848 V N 3.439 123.390 119.914 0.062 0.000 2.384 848 V HA 0.515 4.634 4.120 -0.003 0.000 0.287 848 V C -0.134 176.000 176.094 0.067 0.000 1.020 848 V CA -0.637 61.698 62.300 0.059 0.000 0.850 848 V CB 1.051 32.931 31.823 0.096 0.000 0.987 848 V HN 0.753 nan 8.190 nan 0.000 0.436 849 I N 1.264 121.853 120.570 0.032 0.000 2.785 849 I HA 0.665 4.833 4.170 -0.003 0.000 0.302 849 I C -0.248 175.851 176.117 -0.030 0.000 1.069 849 I CA -0.946 60.362 61.300 0.014 0.000 1.045 849 I CB 1.982 39.981 38.000 -0.001 0.000 1.236 849 I HN 0.657 nan 8.210 nan 0.000 0.429 850 E N 2.338 122.483 120.200 -0.092 0.000 2.374 850 E HA 0.651 5.000 4.350 -0.003 0.000 0.260 850 E C -0.860 175.613 176.600 -0.212 0.000 1.101 850 E CA -0.339 55.889 56.400 -0.287 0.000 0.907 850 E CB 1.239 30.664 29.700 -0.457 0.000 1.014 850 E HN 0.935 nan 8.360 nan 0.000 0.427 851 A N 3.016 125.688 122.820 -0.248 0.000 2.586 851 A HA 0.345 4.663 4.320 -0.003 0.000 0.291 851 A C -1.843 175.672 177.584 -0.115 0.000 1.062 851 A CA -0.884 51.075 52.037 -0.131 0.000 0.666 851 A CB 1.448 20.413 19.000 -0.059 0.000 1.281 851 A HN 0.600 nan 8.150 nan 0.000 0.421 852 D N 1.119 121.492 120.400 -0.044 0.000 2.256 852 D HA 0.589 5.228 4.640 -0.003 0.000 0.240 852 D C -0.185 176.156 176.300 0.069 0.000 1.062 852 D CA 0.365 54.364 54.000 -0.003 0.000 0.832 852 D CB 1.847 42.656 40.800 0.015 0.000 1.135 852 D HN 0.831 nan 8.370 nan 0.000 0.484 853 A N 2.518 125.381 122.820 0.071 0.000 2.303 853 A HA 0.506 4.825 4.320 -0.003 0.000 0.320 853 A C -1.027 176.699 177.584 0.236 0.000 1.192 853 A CA -0.732 51.394 52.037 0.149 0.000 0.821 853 A CB 0.465 19.407 19.000 -0.098 0.000 1.188 853 A HN 0.466 nan 8.150 nan 0.000 0.492 854 F N 2.999 123.101 119.950 0.253 0.000 2.385 854 F HA 0.521 5.047 4.527 -0.002 0.000 0.360 854 F C 1.115 177.077 175.800 0.270 0.000 1.122 854 F CA 0.540 58.652 58.000 0.186 0.000 1.090 854 F CB 1.086 40.152 39.000 0.110 0.000 1.150 854 F HN 1.175 nan 8.300 nan 0.000 0.472 855 G N 5.512 113.969 108.800 -0.573 0.000 2.176 855 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.252 855 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.252 855 G C 0.736 175.663 174.900 0.046 0.000 1.024 855 G CA 0.513 45.367 45.100 -0.410 0.000 0.755 855 G HN 0.807 nan 8.290 nan 0.000 0.507 856 I N -0.364 120.221 120.570 0.026 0.000 2.439 856 I HA 0.240 4.409 4.170 -0.003 0.000 0.251 856 I C 0.850 176.911 176.117 -0.093 0.000 1.139 856 I CA 1.115 62.334 61.300 -0.136 0.000 1.438 856 I CB 0.106 37.784 38.000 -0.538 0.000 1.085 856 I HN 0.212 nan 8.210 nan 0.000 0.427 862 C N 4.151 123.485 119.300 0.056 0.000 2.319 862 C HA 0.887 5.345 4.460 -0.003 0.000 0.335 862 C C -0.034 174.981 174.990 0.043 0.000 1.274 862 C CA -0.218 58.871 59.018 0.118 0.000 1.806 862 C CB -0.013 27.835 27.740 0.180 0.000 2.329 862 C HN 0.663 nan 8.230 nan 0.000 0.524 863 R N 3.509 124.025 120.500 0.027 0.000 2.740 863 R HA 0.538 4.877 4.340 -0.003 0.000 0.273 863 R C -0.930 175.365 176.300 -0.009 0.000 0.998 863 R CA -0.297 55.803 56.100 -0.000 0.000 0.900 863 R CB 1.913 32.195 30.300 -0.029 0.000 1.223 863 R HN 0.739 nan 8.270 nan 0.000 0.466 864 T N 2.473 117.024 114.554 -0.005 0.000 2.889 864 T HA 0.452 4.800 4.350 -0.003 0.000 0.291 864 T C -0.234 174.467 174.700 0.002 0.000 0.995 864 T CA -0.419 61.658 62.100 -0.039 0.000 1.092 864 T CB 1.170 70.031 68.868 -0.012 0.000 0.954 864 T HN 0.456 nan 8.240 nan 0.000 0.506 865 V N -0.890 118.986 119.914 -0.064 0.000 3.202 865 V HA 1.012 5.130 4.120 -0.003 0.000 0.306 865 V C -1.201 174.886 176.094 -0.011 0.000 1.283 865 V CA -1.572 60.733 62.300 0.007 0.000 1.065 865 V CB 1.622 33.410 31.823 -0.058 0.000 1.079 865 V HN 1.050 nan 8.190 nan 0.000 0.448 866 A N 1.081 123.941 122.820 0.066 0.000 2.331 866 A HA 0.904 5.222 4.320 -0.003 0.000 0.320 866 A C -0.795 176.783 177.584 -0.010 0.000 1.138 866 A CA -0.660 51.416 52.037 0.064 0.000 0.790 866 A CB 1.509 20.590 19.000 0.135 0.000 1.206 866 A HN 1.498 nan 8.150 nan 0.000 0.470 867 V N 2.199 122.102 119.914 -0.020 0.000 2.555 867 V HA 0.489 4.608 4.120 -0.003 0.000 0.302 867 V C -0.008 176.071 176.094 -0.026 0.000 1.038 867 V CA -0.726 61.559 62.300 -0.025 0.000 0.887 867 V CB 1.847 33.663 31.823 -0.012 0.000 0.991 867 V HN 0.894 nan 8.190 nan 0.000 0.434 868 K N 5.761 126.137 120.400 -0.039 0.000 2.339 868 K HA 0.768 5.087 4.320 -0.003 0.000 0.264 868 K C -0.766 175.812 176.600 -0.036 0.000 0.986 868 K CA -0.532 55.731 56.287 -0.041 0.000 0.866 868 K CB 1.165 33.625 32.500 -0.066 0.000 1.103 868 K HN 0.849 nan 8.250 nan 0.000 0.441 869 M N 2.990 122.577 119.600 -0.021 0.000 2.518 869 M HA 0.443 4.921 4.480 -0.003 0.000 0.300 869 M C -1.293 174.999 176.300 -0.014 0.000 1.175 869 M CA -1.034 54.255 55.300 -0.018 0.000 0.890 869 M CB 1.552 34.150 32.600 -0.003 0.000 1.710 869 M HN 0.281 nan 8.290 nan 0.000 0.453 870 L N 2.029 123.245 121.223 -0.012 0.000 2.453 870 L HA 0.434 4.773 4.340 -0.003 0.000 0.261 870 L C 0.425 177.297 176.870 0.002 0.000 1.179 870 L CA -0.493 54.345 54.840 -0.003 0.000 0.813 870 L CB 0.961 43.030 42.059 0.015 0.000 1.110 870 L HN 0.792 nan 8.230 nan 0.000 0.466 871 K N 1.382 121.782 120.400 -0.001 0.000 2.258 871 K HA 0.068 4.387 4.320 -0.003 0.000 0.264 871 K C 0.111 176.707 176.600 -0.007 0.000 1.007 871 K CA -0.553 55.733 56.287 -0.003 0.000 0.941 871 K CB 0.719 33.215 32.500 -0.006 0.000 0.966 871 K HN 0.412 nan 8.250 nan 0.000 0.480 876 H N 0.876 119.953 119.070 0.012 0.000 2.387 876 H HA -0.051 4.503 4.556 -0.003 0.000 0.299 876 H C 2.368 177.732 175.328 0.060 0.000 1.090 876 H CA 1.737 57.797 56.048 0.020 0.000 1.332 876 H CB 0.149 29.906 29.762 -0.009 0.000 1.386 876 H HN 0.519 nan 8.280 nan 0.000 0.516 877 S N 0.380 116.162 115.700 0.137 0.000 2.355 877 S HA -0.115 4.354 4.470 -0.003 0.000 0.222 877 S C 1.942 176.576 174.600 0.056 0.000 1.031 877 S CA 0.770 59.020 58.200 0.083 0.000 0.993 877 S CB 0.084 63.316 63.200 0.054 0.000 0.859 877 S HN 0.405 nan 8.310 nan 0.000 0.453 878 E N -0.276 119.949 120.200 0.041 0.000 2.204 878 E HA -0.198 4.151 4.350 -0.003 0.000 0.195 878 E C 1.845 178.456 176.600 0.019 0.000 0.990 878 E CA 1.181 57.591 56.400 0.016 0.000 0.821 878 E CB -0.353 29.350 29.700 0.005 0.000 0.750 878 E HN 0.717 nan 8.360 nan 0.000 0.477 879 H N 1.338 120.387 119.070 -0.035 0.000 2.326 879 H HA 0.017 4.571 4.556 -0.003 0.000 0.301 879 H C 2.115 177.423 175.328 -0.032 0.000 1.081 879 H CA 1.720 57.746 56.048 -0.037 0.000 1.334 879 H CB 0.198 29.942 29.762 -0.030 0.000 1.385 879 H HN -0.051 nan 8.280 nan 0.000 0.504 880 R N -0.086 120.451 120.500 0.063 0.000 2.096 880 R HA -0.075 4.263 4.340 -0.003 0.000 0.235 880 R C 2.519 178.777 176.300 -0.069 0.000 1.127 880 R CA 0.897 56.997 56.100 -0.001 0.000 0.968 880 R CB -0.272 30.054 30.300 0.043 0.000 0.861 880 R HN 0.369 nan 8.270 nan 0.000 0.440 881 A N 1.387 124.172 122.820 -0.059 0.000 1.877 881 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 881 A C 2.082 179.599 177.584 -0.112 0.000 1.186 881 A CA 1.160 53.153 52.037 -0.074 0.000 0.620 881 A CB -0.473 18.494 19.000 -0.055 0.000 0.822 881 A HN 0.226 nan 8.150 nan 0.000 0.443 882 L N -1.207 119.929 121.223 -0.145 0.000 2.093 882 L HA -0.063 4.275 4.340 -0.003 0.000 0.208 882 L C 2.308 179.053 176.870 -0.208 0.000 1.085 882 L CA 1.767 56.504 54.840 -0.172 0.000 0.755 882 L CB -0.521 41.425 42.059 -0.187 0.000 0.904 882 L HN 0.290 nan 8.230 nan 0.000 0.435 883 M N -1.213 118.230 119.600 -0.262 0.000 2.213 883 M HA -0.145 4.334 4.480 -0.003 0.000 0.263 883 M C 2.327 178.530 176.300 -0.161 0.000 1.062 883 M CA 1.347 56.498 55.300 -0.248 0.000 1.105 883 M CB -0.937 31.513 32.600 -0.250 0.000 1.385 883 M HN 0.288 nan 8.290 nan 0.000 0.417 884 S N -0.028 115.595 115.700 -0.128 0.000 2.368 884 S HA -0.160 4.309 4.470 -0.003 0.000 0.224 884 S C 1.761 176.297 174.600 -0.107 0.000 1.029 884 S CA 1.288 59.428 58.200 -0.100 0.000 0.988 884 S CB -0.196 62.954 63.200 -0.085 0.000 0.838 884 S HN 0.526 nan 8.310 nan 0.000 0.462 885 E N 0.770 120.898 120.200 -0.119 0.000 2.085 885 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 885 E C 2.078 178.600 176.600 -0.131 0.000 0.994 885 E CA 1.153 57.480 56.400 -0.121 0.000 0.801 885 E CB -0.187 29.438 29.700 -0.125 0.000 0.743 885 E HN 0.329 nan 8.360 nan 0.000 0.453 886 L N 1.409 122.541 121.223 -0.152 0.000 1.994 886 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 886 L C 2.038 178.820 176.870 -0.147 0.000 1.071 886 L CA 1.989 56.723 54.840 -0.176 0.000 0.745 886 L CB -0.404 41.527 42.059 -0.214 0.000 0.892 886 L HN -0.017 nan 8.230 nan 0.000 0.431 887 K N -0.435 119.906 120.400 -0.098 0.000 2.057 887 K HA -0.142 4.177 4.320 -0.003 0.000 0.207 887 K C 2.149 178.732 176.600 -0.028 0.000 1.049 887 K CA 1.877 58.141 56.287 -0.038 0.000 0.931 887 K CB -0.337 32.148 32.500 -0.025 0.000 0.714 887 K HN 0.391 nan 8.250 nan 0.000 0.440 888 I N 1.211 121.749 120.570 -0.053 0.000 2.226 888 I HA -0.299 3.870 4.170 -0.003 0.000 0.245 888 I C 2.233 178.350 176.117 -0.000 0.000 1.100 888 I CA 1.204 62.491 61.300 -0.022 0.000 1.374 888 I CB -0.221 37.746 38.000 -0.055 0.000 1.057 888 I HN 0.151 nan 8.210 nan 0.000 0.413 889 L N 0.261 121.443 121.223 -0.068 0.000 2.083 889 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 889 L C 2.493 179.298 176.870 -0.109 0.000 1.083 889 L CA 1.469 56.254 54.840 -0.091 0.000 0.752 889 L CB -0.369 41.594 42.059 -0.160 0.000 0.899 889 L HN 0.229 nan 8.230 nan 0.000 0.433 890 I N -1.107 119.361 120.570 -0.171 0.000 2.202 890 I HA -0.335 3.833 4.170 -0.003 0.000 0.242 890 I C 2.592 178.745 176.117 0.061 0.000 1.091 890 I CA 1.312 62.518 61.300 -0.157 0.000 1.368 890 I CB -0.408 37.498 38.000 -0.157 0.000 1.058 890 I HN 0.272 nan 8.210 nan 0.000 0.410 891 H N 1.403 120.468 119.070 -0.009 0.000 2.267 891 H HA -0.185 4.370 4.556 -0.003 0.000 0.297 891 H C 2.186 177.527 175.328 0.022 0.000 1.080 891 H CA 2.159 58.216 56.048 0.016 0.000 1.278 891 H CB -0.223 29.533 29.762 -0.009 0.000 1.365 891 H HN 0.181 nan 8.280 nan 0.000 0.489 892 I N -0.131 120.462 120.570 0.039 0.000 2.194 892 I HA -0.219 3.950 4.170 -0.003 0.000 0.246 892 I C 1.682 177.851 176.117 0.086 0.000 1.093 892 I CA 1.121 62.410 61.300 -0.019 0.000 1.355 892 I CB -0.799 37.237 38.000 0.060 0.000 1.046 892 I HN 0.699 nan 8.210 nan 0.000 0.413 893 G N -0.457 108.430 108.800 0.146 0.000 2.632 893 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.224 893 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.224 893 G C -0.450 174.652 174.900 0.337 0.000 1.341 893 G CA -0.006 45.241 45.100 0.244 0.000 0.880 893 G HN 0.494 nan 8.290 nan 0.000 0.566 894 H N 0.518 119.704 119.070 0.192 0.000 2.472 894 H HA 0.766 5.321 4.556 -0.002 0.000 0.335 894 H C -0.041 175.188 175.328 -0.165 0.000 1.136 894 H CA 0.281 56.361 56.048 0.053 0.000 1.264 894 H CB 1.035 30.817 29.762 0.033 0.000 1.486 894 H HN 0.867 nan 8.280 nan 0.000 0.517 895 H N 4.843 123.232 119.070 -1.135 0.000 3.123 895 H HA 0.072 4.626 4.556 -0.003 0.000 0.346 895 H C 0.017 174.794 175.328 -0.918 0.000 1.138 895 H CA -0.493 54.859 56.048 -1.161 0.000 1.273 895 H CB 1.105 29.829 29.762 -1.729 0.000 1.926 895 H HN 0.761 nan 8.280 nan 0.000 0.524 896 L N 3.145 123.800 121.223 -0.947 0.000 2.263 896 L HA -0.170 4.169 4.340 -0.003 0.000 0.216 896 L C 0.696 177.466 176.870 -0.166 0.000 1.111 896 L CA 1.596 56.163 54.840 -0.456 0.000 0.773 896 L CB -0.097 41.730 42.059 -0.387 0.000 0.906 896 L HN 0.512 nan 8.230 nan 0.000 0.439 897 N N -1.774 116.978 118.700 0.086 0.000 2.321 897 N HA 0.168 4.906 4.740 -0.003 0.000 0.242 897 N C -1.115 174.394 175.510 -0.001 0.000 1.141 897 N CA -0.254 52.833 53.050 0.061 0.000 0.864 897 N CB 1.098 39.631 38.487 0.077 0.000 1.100 897 N HN -0.079 nan 8.380 nan 0.000 0.510 898 V N 0.801 120.691 119.914 -0.039 0.000 2.686 898 V HA 0.217 4.335 4.120 -0.003 0.000 0.306 898 V C 0.030 176.106 176.094 -0.031 0.000 1.065 898 V CA -1.038 61.240 62.300 -0.037 0.000 0.894 898 V CB 2.324 34.124 31.823 -0.038 0.000 1.004 898 V HN -0.150 nan 8.190 nan 0.000 0.424 899 V N 4.383 124.287 119.914 -0.017 0.000 2.720 899 V HA 0.058 4.176 4.120 -0.003 0.000 0.307 899 V C 0.462 176.564 176.094 0.013 0.000 1.071 899 V CA 0.451 62.740 62.300 -0.019 0.000 1.199 899 V CB 0.926 32.717 31.823 -0.053 0.000 0.900 899 V HN 1.002 nan 8.190 nan 0.000 0.494 900 N N 4.848 123.577 118.700 0.048 0.000 2.419 900 N HA 0.297 5.036 4.740 -0.003 0.000 0.264 900 N C -0.681 174.856 175.510 0.046 0.000 1.031 900 N CA -0.434 52.680 53.050 0.107 0.000 0.951 900 N CB 1.131 39.726 38.487 0.181 0.000 1.101 900 N HN 0.704 nan 8.380 nan 0.000 0.488 901 L N 4.167 125.402 121.223 0.020 0.000 2.455 901 L HA 0.182 4.520 4.340 -0.003 0.000 0.272 901 L C 0.253 177.167 176.870 0.074 0.000 1.174 901 L CA 0.654 55.460 54.840 -0.057 0.000 0.869 901 L CB 0.337 42.237 42.059 -0.264 0.000 1.130 901 L HN 0.720 nan 8.230 nan 0.000 0.474 902 L N 4.331 125.597 121.223 0.072 0.000 2.577 902 L HA 0.551 4.890 4.340 -0.003 0.000 0.225 902 L C 0.935 177.951 176.870 0.243 0.000 1.053 902 L CA 0.341 55.265 54.840 0.141 0.000 0.866 902 L CB 0.082 42.124 42.059 -0.029 0.000 1.132 902 L HN 0.840 nan 8.230 nan 0.000 0.486 903 G N -0.395 108.513 108.800 0.180 0.000 2.340 903 G HA2 0.662 4.620 3.960 -0.003 0.000 0.299 903 G HA3 0.662 4.620 3.960 -0.003 0.000 0.299 903 G C -2.200 172.812 174.900 0.187 0.000 1.291 903 G CA 0.131 45.403 45.100 0.287 0.000 0.841 903 G HN 0.105 nan 8.290 nan 0.000 0.500 904 A N -1.784 121.202 122.820 0.276 0.000 2.605 904 A HA 0.633 4.952 4.320 -0.003 0.000 0.294 904 A C -1.190 176.524 177.584 0.216 0.000 1.062 904 A CA -0.234 51.907 52.037 0.173 0.000 0.682 904 A CB 1.037 20.083 19.000 0.077 0.000 1.278 904 A HN 1.695 nan 8.150 nan 0.000 0.410 905 C N 2.058 121.430 119.300 0.119 0.000 2.291 905 C HA 0.647 5.105 4.460 -0.003 0.000 0.322 905 C C 1.481 176.492 174.990 0.035 0.000 1.205 905 C CA 0.309 59.394 59.018 0.112 0.000 1.495 905 C CB -0.278 27.527 27.740 0.108 0.000 2.127 905 C HN 1.030 nan 8.230 nan 0.000 0.452 906 T N -1.217 113.357 114.554 0.033 0.000 2.954 906 T HA 0.174 4.522 4.350 -0.003 0.000 0.252 906 T C 0.478 175.207 174.700 0.048 0.000 0.983 906 T CA -0.005 62.079 62.100 -0.027 0.000 0.941 906 T CB 0.095 68.829 68.868 -0.224 0.000 1.141 906 T HN 0.531 nan 8.240 nan 0.000 0.500 907 K N 2.409 122.860 120.400 0.085 0.000 2.219 907 K HA 0.406 4.724 4.320 -0.003 0.000 0.258 907 K C -2.514 174.121 176.600 0.057 0.000 1.008 907 K CA -1.699 54.637 56.287 0.082 0.000 0.928 907 K CB 0.074 32.628 32.500 0.090 0.000 0.983 907 K HN 0.152 nan 8.250 nan 0.000 0.484 908 P HA -0.066 nan 4.420 nan 0.000 0.267 908 P C 0.446 177.762 177.300 0.025 0.000 1.201 908 P CA 0.653 63.771 63.100 0.030 0.000 0.775 908 P CB 0.448 32.163 31.700 0.024 0.000 0.854 909 G N -0.538 108.273 108.800 0.018 0.000 2.336 909 G HA2 0.161 4.120 3.960 -0.003 0.000 0.194 909 G HA3 0.161 4.120 3.960 -0.003 0.000 0.194 909 G C 0.214 175.123 174.900 0.013 0.000 0.999 909 G CA -0.080 45.028 45.100 0.014 0.000 0.669 909 G HN 0.984 nan 8.290 nan 0.000 0.482 910 G N -0.508 108.303 108.800 0.019 0.000 2.488 910 G HA2 0.735 4.693 3.960 -0.003 0.000 0.301 910 G HA3 0.735 4.693 3.960 -0.003 0.000 0.301 910 G C -3.131 171.785 174.900 0.028 0.000 1.339 910 G CA 0.156 45.268 45.100 0.020 0.000 0.803 910 G HN 0.452 nan 8.290 nan 0.000 0.482 911 P HA 0.352 nan 4.420 nan 0.000 0.272 911 P C -0.278 177.046 177.300 0.040 0.000 1.223 911 P CA -0.423 62.698 63.100 0.036 0.000 0.784 911 P CB 1.319 33.033 31.700 0.023 0.000 0.923 912 L N 2.915 124.169 121.223 0.052 0.000 2.453 912 L HA 0.228 4.567 4.340 -0.003 0.000 0.272 912 L C -0.168 176.685 176.870 -0.029 0.000 1.182 912 L CA 0.924 55.764 54.840 0.001 0.000 0.858 912 L CB -0.526 41.488 42.059 -0.074 0.000 1.120 912 L HN 0.336 nan 8.230 nan 0.000 0.474 913 M N 5.144 124.724 119.600 -0.033 0.000 2.378 913 M HA 0.442 4.921 4.480 -0.003 0.000 0.289 913 M C -1.354 174.923 176.300 -0.039 0.000 1.136 913 M CA -0.700 54.587 55.300 -0.022 0.000 0.917 913 M CB 2.309 34.924 32.600 0.024 0.000 1.669 913 M HN 0.254 nan 8.290 nan 0.000 0.461 914 V N 4.479 124.359 119.914 -0.056 0.000 2.409 914 V HA 0.553 4.671 4.120 -0.003 0.000 0.291 914 V C -0.517 175.543 176.094 -0.057 0.000 1.020 914 V CA -0.497 61.759 62.300 -0.074 0.000 0.848 914 V CB 1.747 33.504 31.823 -0.110 0.000 0.990 914 V HN 0.687 nan 8.190 nan 0.000 0.430 915 I N 6.245 126.786 120.570 -0.048 0.000 2.378 915 I HA 0.704 4.873 4.170 -0.003 0.000 0.291 915 I C -0.237 175.844 176.117 -0.061 0.000 0.992 915 I CA -0.794 60.473 61.300 -0.055 0.000 1.154 915 I CB 1.841 39.795 38.000 -0.077 0.000 1.315 915 I HN 0.515 nan 8.210 nan 0.000 0.448 916 V N 2.097 121.979 119.914 -0.053 0.000 3.102 916 V HA 0.557 4.675 4.120 -0.003 0.000 0.312 916 V C -0.289 175.799 176.094 -0.010 0.000 1.135 916 V CA -0.969 61.307 62.300 -0.040 0.000 1.022 916 V CB 1.837 33.625 31.823 -0.059 0.000 1.056 916 V HN 0.882 nan 8.190 nan 0.000 0.436 917 E N 1.639 121.838 120.200 -0.001 0.000 2.467 917 E HA 0.106 4.454 4.350 -0.003 0.000 0.264 917 E C -1.146 175.491 176.600 0.061 0.000 1.020 917 E CA -0.258 56.156 56.400 0.022 0.000 0.945 917 E CB 0.577 30.281 29.700 0.008 0.000 0.942 917 E HN 0.710 nan 8.360 nan 0.000 0.449 918 F N 3.286 123.193 119.950 -0.073 0.000 2.410 918 F HA 0.316 4.842 4.527 -0.002 0.000 0.349 918 F C -0.872 174.877 175.800 -0.084 0.000 1.117 918 F CA -1.388 56.567 58.000 -0.075 0.000 1.104 918 F CB 0.912 39.870 39.000 -0.069 0.000 1.122 918 F HN 0.501 nan 8.300 nan 0.000 0.483 919 C N 8.147 126.975 119.300 -0.786 0.000 2.176 919 C HA 0.229 4.687 4.460 -0.003 0.000 0.329 919 C C 1.427 175.769 174.990 -1.080 0.000 1.113 919 C CA -0.894 57.721 59.018 -0.672 0.000 1.562 919 C CB -0.555 26.979 27.740 -0.344 0.000 2.040 919 C HN 0.993 nan 8.230 nan 0.000 0.460 920 K N 1.488 121.260 120.400 -1.045 0.000 2.152 920 K HA -0.140 4.178 4.320 -0.003 0.000 0.206 920 K C 1.033 177.382 176.600 -0.418 0.000 1.048 920 K CA 1.838 57.680 56.287 -0.741 0.000 0.933 920 K CB -0.302 31.951 32.500 -0.413 0.000 0.721 920 K HN 0.632 nan 8.250 nan 0.000 0.447 921 F N 2.017 121.839 119.950 -0.213 0.000 2.699 921 F HA 0.069 4.594 4.527 -0.002 0.000 0.298 921 F C 1.536 177.269 175.800 -0.113 0.000 1.154 921 F CA 0.278 58.192 58.000 -0.144 0.000 1.457 921 F CB -0.124 38.745 39.000 -0.217 0.000 1.106 921 F HN 0.412 nan 8.300 nan 0.000 0.585 922 G N 1.206 110.007 108.800 0.001 0.000 2.741 922 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.222 922 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.222 922 G C -0.516 174.412 174.900 0.046 0.000 1.364 922 G CA -0.410 44.713 45.100 0.038 0.000 0.866 922 G HN 0.591 nan 8.290 nan 0.000 0.555 923 N N -0.462 118.278 118.700 0.066 0.000 2.479 923 N HA 0.355 5.093 4.740 -0.003 0.000 0.257 923 N C 1.388 176.919 175.510 0.036 0.000 1.232 923 N CA 0.166 53.247 53.050 0.051 0.000 0.920 923 N CB 1.023 39.519 38.487 0.015 0.000 1.105 923 N HN 1.034 nan 8.380 nan 0.000 0.444 924 L N 1.918 123.143 121.223 0.003 0.000 2.127 924 L HA -0.147 4.191 4.340 -0.003 0.000 0.211 924 L C 2.270 179.165 176.870 0.042 0.000 1.089 924 L CA 1.732 56.562 54.840 -0.017 0.000 0.757 924 L CB -1.180 40.825 42.059 -0.090 0.000 0.899 924 L HN 0.890 nan 8.230 nan 0.000 0.434 925 S N -1.624 114.104 115.700 0.047 0.000 2.348 925 S HA -0.212 4.256 4.470 -0.003 0.000 0.221 925 S C 1.932 176.556 174.600 0.039 0.000 1.033 925 S CA 2.011 60.246 58.200 0.058 0.000 1.010 925 S CB -0.513 62.737 63.200 0.084 0.000 0.891 925 S HN 0.636 nan 8.310 nan 0.000 0.442 926 T N 0.451 115.031 114.554 0.043 0.000 2.833 926 T HA -0.081 4.268 4.350 -0.003 0.000 0.269 926 T C 1.469 176.195 174.700 0.043 0.000 1.054 926 T CA 1.532 63.653 62.100 0.035 0.000 1.135 926 T CB -0.511 68.380 68.868 0.039 0.000 0.869 926 T HN 0.620 nan 8.240 nan 0.000 0.466 927 Y N 1.747 122.014 120.300 -0.055 0.000 2.163 927 Y HA 0.040 4.588 4.550 -0.002 0.000 0.288 927 Y C 1.936 177.777 175.900 -0.098 0.000 1.136 927 Y CA 0.943 58.996 58.100 -0.079 0.000 1.147 927 Y CB -0.482 37.913 38.460 -0.109 0.000 0.987 927 Y HN 0.105 nan 8.280 nan 0.000 0.509 928 L N -0.134 120.993 121.223 -0.160 0.000 2.093 928 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 928 L C 2.569 179.274 176.870 -0.274 0.000 1.085 928 L CA 1.586 56.267 54.840 -0.264 0.000 0.755 928 L CB -0.521 41.463 42.059 -0.125 0.000 0.904 928 L HN 0.112 nan 8.230 nan 0.000 0.435 929 R N 0.365 120.762 120.500 -0.171 0.000 2.193 929 R HA -0.141 4.198 4.340 -0.003 0.000 0.229 929 R C 2.368 178.567 176.300 -0.169 0.000 1.110 929 R CA 1.381 57.399 56.100 -0.136 0.000 0.988 929 R CB -0.067 30.196 30.300 -0.061 0.000 0.871 929 R HN 0.392 nan 8.270 nan 0.000 0.458 930 S N -0.930 114.634 115.700 -0.226 0.000 2.558 930 S HA 0.098 4.566 4.470 -0.003 0.000 0.217 930 S C 0.860 175.280 174.600 -0.300 0.000 0.975 930 S CA -0.034 58.033 58.200 -0.222 0.000 0.912 930 S CB 0.343 63.431 63.200 -0.186 0.000 0.776 930 S HN 0.111 nan 8.310 nan 0.000 0.526 931 K N 1.154 121.319 120.400 -0.392 0.000 2.399 931 K HA 0.327 4.646 4.320 -0.003 0.000 0.204 931 K C 1.199 177.590 176.600 -0.349 0.000 1.023 931 K CA -0.210 55.833 56.287 -0.407 0.000 1.127 931 K CB 0.032 32.226 32.500 -0.510 0.000 0.856 931 K HN 0.391 nan 8.250 nan 0.000 0.514 932 R N 0.713 121.039 120.500 -0.290 0.000 2.159 932 R HA -0.054 4.284 4.340 -0.003 0.000 0.237 932 R C 0.853 177.036 176.300 -0.195 0.000 1.131 932 R CA 1.123 57.071 56.100 -0.253 0.000 0.982 932 R CB -0.127 30.072 30.300 -0.168 0.000 0.868 932 R HN 0.333 nan 8.270 nan 0.000 0.453 933 N N 0.332 118.903 118.700 -0.216 0.000 2.230 933 N HA 0.011 4.749 4.740 -0.003 0.000 0.202 933 N C -0.529 174.735 175.510 -0.410 0.000 1.119 933 N CA 0.010 52.941 53.050 -0.200 0.000 0.851 933 N CB 0.599 39.003 38.487 -0.137 0.000 0.990 933 N HN 0.176 nan 8.380 nan 0.000 0.497 934 E N 0.934 120.771 120.200 -0.604 0.000 3.898 934 E HA 0.140 4.489 4.350 -0.003 0.000 0.219 934 E C -1.542 174.485 176.600 -0.955 0.000 1.207 934 E CA -0.292 55.286 56.400 -1.369 0.000 1.240 934 E CB 0.585 29.704 29.700 -0.968 0.000 1.239 934 E HN 0.129 nan 8.360 nan 0.000 0.422 935 F N 1.275 120.843 119.950 -0.638 0.000 2.569 935 F HA 0.530 5.055 4.527 -0.003 0.000 0.312 935 F C -1.371 174.457 175.800 0.046 0.000 1.109 935 F CA -0.884 56.980 58.000 -0.227 0.000 0.919 935 F CB 1.360 40.184 39.000 -0.292 0.000 1.211 935 F HN -0.114 nan 8.300 nan 0.000 0.446 936 V N 3.927 123.348 119.914 -0.821 0.000 3.049 936 V HA 0.536 4.655 4.120 -0.003 0.000 0.309 936 V C -2.401 173.014 176.094 -1.132 0.000 1.148 936 V CA -1.564 60.359 62.300 -0.628 0.000 0.990 936 V CB 1.780 33.270 31.823 -0.555 0.000 1.039 936 V HN 0.581 nan 8.190 nan 0.000 0.430 937 P HA 0.001 nan 4.420 nan 0.000 0.221 937 P C -0.294 176.913 177.300 -0.155 0.000 1.150 937 P CA 1.599 64.551 63.100 -0.247 0.000 0.800 937 P CB 0.010 31.757 31.700 0.078 0.000 0.787 938 Y N -3.545 116.582 120.300 -0.289 0.000 2.741 938 Y HA 0.620 5.168 4.550 -0.003 0.000 0.339 938 Y C -0.705 174.979 175.900 -0.361 0.000 1.226 938 Y CA -1.609 56.363 58.100 -0.213 0.000 1.072 938 Y CB 0.370 38.800 38.460 -0.050 0.000 1.331 938 Y HN -0.376 nan 8.280 nan 0.000 0.453 991 A N 2.331 124.990 122.820 -0.268 0.000 2.440 991 A HA 0.766 5.084 4.320 -0.003 0.000 0.251 991 A C -1.649 175.909 177.584 -0.043 0.000 1.089 991 A CA -0.814 51.154 52.037 -0.115 0.000 0.779 991 A CB -0.333 18.608 19.000 -0.099 0.000 1.022 991 A HN 0.976 nan 8.150 nan 0.000 0.492 992 P HA 0.213 nan 4.420 nan 0.000 0.287 992 P C 0.037 177.274 177.300 -0.106 0.000 1.294 992 P CA -0.196 62.861 63.100 -0.073 0.000 0.776 992 P CB 1.115 32.760 31.700 -0.092 0.000 0.889 993 E N 1.770 121.963 120.200 -0.011 0.000 2.333 993 E HA -0.195 4.154 4.350 -0.003 0.000 0.198 993 E C 0.797 177.350 176.600 -0.079 0.000 1.007 993 E CA 1.325 57.762 56.400 0.062 0.000 0.845 993 E CB -0.037 29.745 29.700 0.137 0.000 0.766 993 E HN 0.644 nan 8.360 nan 0.000 0.507 994 D N 0.570 120.886 120.400 -0.140 0.000 2.350 994 D HA -0.163 4.476 4.640 -0.003 0.000 0.216 994 D C 1.784 177.892 176.300 -0.321 0.000 0.968 994 D CA 0.247 54.148 54.000 -0.165 0.000 0.894 994 D CB -0.182 40.553 40.800 -0.108 0.000 0.909 994 D HN 0.106 nan 8.370 nan 0.000 0.520 995 L N -0.428 120.451 121.223 -0.572 0.000 2.201 995 L HA -0.024 4.314 4.340 -0.003 0.000 0.212 995 L C 0.442 176.698 176.870 -1.023 0.000 1.105 995 L CA 1.241 55.599 54.840 -0.803 0.000 0.775 995 L CB -0.434 40.960 42.059 -1.109 0.000 0.913 995 L HN 0.098 nan 8.230 nan 0.000 0.440 996 Y N -0.875 119.078 120.300 -0.579 0.000 2.736 996 Y HA 0.339 4.888 4.550 -0.003 0.000 0.293 996 Y C 0.551 176.166 175.900 -0.476 0.000 1.062 996 Y CA -1.119 56.358 58.100 -1.038 0.000 1.247 996 Y CB -0.747 37.257 38.460 -0.759 0.000 1.200 996 Y HN -0.050 nan 8.280 nan 0.000 0.552 997 K N 2.287 122.585 120.400 -0.169 0.000 2.453 997 K HA -0.087 4.232 4.320 -0.003 0.000 0.280 997 K C -0.115 176.582 176.600 0.161 0.000 1.045 997 K CA 0.924 57.222 56.287 0.018 0.000 1.059 997 K CB 0.066 32.569 32.500 0.006 0.000 0.901 997 K HN 0.511 nan 8.250 nan 0.000 0.475 998 D N 1.833 122.332 120.400 0.164 0.000 2.946 998 D HA -0.216 4.423 4.640 -0.003 0.000 0.202 998 D C -0.211 176.207 176.300 0.198 0.000 1.068 998 D CA 0.956 55.057 54.000 0.168 0.000 1.011 998 D CB -1.124 39.755 40.800 0.131 0.000 1.105 998 D HN 0.318 nan 8.370 nan 0.000 0.425 999 F N 0.658 120.574 119.950 -0.057 0.000 2.539 999 F HA 0.220 4.745 4.527 -0.003 0.000 0.340 999 F C 1.514 177.114 175.800 -0.334 0.000 1.185 999 F CA -0.103 57.814 58.000 -0.139 0.000 1.333 999 F CB 0.316 39.261 39.000 -0.092 0.000 1.152 999 F HN -0.159 nan 8.300 nan 0.000 0.602 1000 L N 1.453 122.517 121.223 -0.265 0.000 2.399 1000 L HA 0.489 4.828 4.340 -0.003 0.000 0.266 1000 L C 0.317 176.902 176.870 -0.475 0.000 1.114 1000 L CA -0.388 54.160 54.840 -0.487 0.000 0.804 1000 L CB 1.496 43.436 42.059 -0.198 0.000 1.146 1000 L HN 0.791 nan 8.230 nan 0.000 0.451 1001 T N -1.870 112.492 114.554 -0.320 0.000 2.812 1001 T HA 0.369 4.717 4.350 -0.003 0.000 0.294 1001 T C 0.885 175.593 174.700 0.013 0.000 1.159 1001 T CA -0.875 61.034 62.100 -0.317 0.000 1.008 1001 T CB 1.012 69.843 68.868 -0.063 0.000 1.289 1001 T HN 0.402 nan 8.240 nan 0.000 0.514 1002 L N 0.330 121.598 121.223 0.075 0.000 2.127 1002 L HA -0.052 4.286 4.340 -0.003 0.000 0.211 1002 L C 2.921 179.879 176.870 0.147 0.000 1.089 1002 L CA 1.785 56.768 54.840 0.238 0.000 0.757 1002 L CB -0.446 41.776 42.059 0.272 0.000 0.899 1002 L HN 0.889 nan 8.230 nan 0.000 0.434 1003 E N -0.443 119.810 120.200 0.087 0.000 2.051 1003 E HA -0.261 4.088 4.350 -0.003 0.000 0.192 1003 E C 2.059 178.591 176.600 -0.113 0.000 0.991 1003 E CA 1.555 57.949 56.400 -0.011 0.000 0.799 1003 E CB 0.043 29.712 29.700 -0.053 0.000 0.748 1003 E HN 0.546 nan 8.360 nan 0.000 0.449 1004 H N 0.281 119.233 119.070 -0.197 0.000 2.321 1004 H HA -0.100 4.455 4.556 -0.003 0.000 0.300 1004 H C 2.138 177.062 175.328 -0.674 0.000 1.087 1004 H CA 1.675 57.439 56.048 -0.473 0.000 1.319 1004 H CB -0.203 29.332 29.762 -0.378 0.000 1.379 1004 H HN 0.155 nan 8.280 nan 0.000 0.501 1005 L N -0.159 120.946 121.223 -0.196 0.000 2.046 1005 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 1005 L C 2.202 179.023 176.870 -0.081 0.000 1.077 1005 L CA 1.255 55.935 54.840 -0.266 0.000 0.747 1005 L CB -0.477 41.251 42.059 -0.552 0.000 0.896 1005 L HN 0.288 nan 8.230 nan 0.000 0.432 1006 I N -0.798 119.841 120.570 0.115 0.000 2.315 1006 I HA -0.322 3.847 4.170 -0.003 0.000 0.248 1006 I C 2.860 179.082 176.117 0.175 0.000 1.117 1006 I CA 0.923 62.373 61.300 0.250 0.000 1.404 1006 I CB -0.401 37.703 38.000 0.175 0.000 1.071 1006 I HN 0.440 nan 8.210 nan 0.000 0.419 1007 C N 0.593 119.912 119.300 0.033 0.000 2.446 1007 C HA -0.210 4.248 4.460 -0.003 0.000 0.277 1007 C C 2.888 177.998 174.990 0.200 0.000 1.275 1007 C CA 0.713 59.782 59.018 0.085 0.000 1.727 1007 C CB -0.920 26.763 27.740 -0.095 0.000 2.010 1007 C HN 0.452 nan 8.230 nan 0.000 0.486 1008 Y N 1.778 122.174 120.300 0.160 0.000 2.181 1008 Y HA -0.100 4.448 4.550 -0.002 0.000 0.288 1008 Y C 2.931 178.948 175.900 0.195 0.000 1.146 1008 Y CA 1.701 59.883 58.100 0.137 0.000 1.164 1008 Y CB -1.257 37.252 38.460 0.082 0.000 0.982 1008 Y HN 0.337 nan 8.280 nan 0.000 0.515 1009 S N -0.025 115.914 115.700 0.399 0.000 2.356 1009 S HA -0.189 4.280 4.470 -0.003 0.000 0.223 1009 S C 1.870 176.796 174.600 0.543 0.000 1.032 1009 S CA 1.270 59.733 58.200 0.439 0.000 1.005 1009 S CB -0.820 62.647 63.200 0.446 0.000 0.867 1009 S HN 0.431 nan 8.310 nan 0.000 0.449 1010 F N 2.564 122.682 119.950 0.280 0.000 2.102 1010 F HA -0.142 4.384 4.527 -0.002 0.000 0.298 1010 F C 2.337 178.253 175.800 0.193 0.000 1.105 1010 F CA 1.494 59.622 58.000 0.213 0.000 1.239 1010 F CB -0.829 38.251 39.000 0.133 0.000 0.991 1010 F HN 0.193 nan 8.300 nan 0.000 0.474 1011 Q N -0.421 119.453 119.800 0.123 0.000 2.084 1011 Q HA -0.163 4.176 4.340 -0.003 0.000 0.202 1011 Q C 2.322 178.341 176.000 0.032 0.000 0.978 1011 Q CA 1.943 57.740 55.803 -0.011 0.000 0.844 1011 Q CB -0.511 28.289 28.738 0.104 0.000 0.898 1011 Q HN 0.342 nan 8.270 nan 0.000 0.426 1012 V N 0.989 121.007 119.914 0.173 0.000 2.407 1012 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 1012 V C 2.255 178.399 176.094 0.083 0.000 1.055 1012 V CA 1.764 64.177 62.300 0.187 0.000 1.049 1012 V CB -0.952 31.098 31.823 0.378 0.000 0.662 1012 V HN 0.394 nan 8.190 nan 0.000 0.455 1013 A N -0.326 122.568 122.820 0.122 0.000 1.902 1013 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 1013 A C 2.308 179.792 177.584 -0.165 0.000 1.181 1013 A CA 1.845 53.816 52.037 -0.111 0.000 0.623 1013 A CB -0.392 18.636 19.000 0.047 0.000 0.818 1013 A HN 0.534 nan 8.150 nan 0.000 0.443 1014 K N -0.824 119.465 120.400 -0.185 0.000 2.097 1014 K HA -0.063 4.255 4.320 -0.003 0.000 0.205 1014 K C 2.118 178.549 176.600 -0.282 0.000 1.050 1014 K CA 0.905 57.071 56.287 -0.201 0.000 0.938 1014 K CB -0.359 31.993 32.500 -0.248 0.000 0.718 1014 K HN 0.470 nan 8.250 nan 0.000 0.442 1015 G N 1.181 109.812 108.800 -0.282 0.000 2.418 1015 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.217 1015 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.217 1015 G C 1.453 176.165 174.900 -0.314 0.000 1.158 1015 G CA 0.536 45.414 45.100 -0.371 0.000 0.771 1015 G HN 0.064 nan 8.290 nan 0.000 0.545 1016 M N 0.462 119.812 119.600 -0.417 0.000 2.254 1016 M HA 0.074 4.552 4.480 -0.003 0.000 0.265 1016 M C 2.216 178.176 176.300 -0.566 0.000 1.066 1016 M CA 0.825 55.704 55.300 -0.702 0.000 1.123 1016 M CB -0.866 30.760 32.600 -1.623 0.000 1.388 1016 M HN 0.479 nan 8.290 nan 0.000 0.425 1017 E N 0.008 120.000 120.200 -0.348 0.000 2.077 1017 E HA -0.242 4.107 4.350 -0.003 0.000 0.193 1017 E C 1.990 178.553 176.600 -0.063 0.000 0.989 1017 E CA 1.247 57.595 56.400 -0.087 0.000 0.800 1017 E CB -0.211 29.488 29.700 -0.002 0.000 0.746 1017 E HN 0.348 nan 8.360 nan 0.000 0.452 1018 F N 1.417 121.199 119.950 -0.279 0.000 2.095 1018 F HA -0.194 4.331 4.527 -0.003 0.000 0.298 1018 F C 1.937 177.632 175.800 -0.176 0.000 1.104 1018 F CA 1.533 59.380 58.000 -0.255 0.000 1.232 1018 F CB -0.254 38.422 39.000 -0.541 0.000 0.987 1018 F HN 0.011 nan 8.300 nan 0.000 0.475 1019 L N -0.128 120.995 121.223 -0.167 0.000 2.017 1019 L HA -0.188 4.151 4.340 -0.003 0.000 0.208 1019 L C 2.817 179.588 176.870 -0.166 0.000 1.073 1019 L CA 1.217 55.939 54.840 -0.196 0.000 0.745 1019 L CB -1.300 40.709 42.059 -0.082 0.000 0.894 1019 L HN 0.256 nan 8.230 nan 0.000 0.432 1020 A N -0.598 122.157 122.820 -0.109 0.000 1.972 1020 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 1020 A C 2.449 180.011 177.584 -0.036 0.000 1.169 1020 A CA 1.952 53.985 52.037 -0.007 0.000 0.635 1020 A CB -0.533 18.539 19.000 0.121 0.000 0.810 1020 A HN 0.395 nan 8.150 nan 0.000 0.446 1021 S N -0.605 115.039 115.700 -0.094 0.000 2.442 1021 S HA -0.075 4.393 4.470 -0.003 0.000 0.236 1021 S C 1.546 176.067 174.600 -0.131 0.000 1.007 1021 S CA 1.089 59.231 58.200 -0.097 0.000 0.965 1021 S CB -0.162 62.970 63.200 -0.113 0.000 0.773 1021 S HN 0.617 nan 8.310 nan 0.000 0.504 1022 R N 0.612 120.996 120.500 -0.193 0.000 2.552 1022 R HA 0.251 4.590 4.340 -0.003 0.000 0.314 1022 R C -0.070 176.197 176.300 -0.055 0.000 1.041 1022 R CA -0.161 55.846 56.100 -0.154 0.000 1.076 1022 R CB 0.218 30.352 30.300 -0.278 0.000 1.290 1022 R HN -0.016 nan 8.270 nan 0.000 0.563 1023 K N -0.620 119.759 120.400 -0.035 0.000 3.209 1023 K HA -0.218 4.100 4.320 -0.003 0.000 0.289 1023 K C -0.341 176.264 176.600 0.008 0.000 1.191 1023 K CA 0.688 56.977 56.287 0.003 0.000 0.851 1023 K CB -2.280 30.228 32.500 0.012 0.000 1.242 1023 K HN 0.372 nan 8.250 nan 0.000 0.480 1024 C N 1.094 120.387 119.300 -0.011 0.000 2.452 1024 C HA 0.585 5.043 4.460 -0.003 0.000 0.379 1024 C C 0.708 175.719 174.990 0.036 0.000 1.275 1024 C CA -0.777 58.239 59.018 -0.002 0.000 2.056 1024 C CB -0.162 27.561 27.740 -0.028 0.000 2.506 1024 C HN 0.297 nan 8.230 nan 0.000 0.560 1025 I N 6.979 127.579 120.570 0.050 0.000 2.389 1025 I HA 0.234 4.402 4.170 -0.003 0.000 0.288 1025 I C 1.239 177.422 176.117 0.110 0.000 0.999 1025 I CA -0.491 60.878 61.300 0.115 0.000 1.129 1025 I CB 1.163 39.240 38.000 0.129 0.000 1.288 1025 I HN 0.821 nan 8.210 nan 0.000 0.444 1026 H N 6.869 125.992 119.070 0.090 0.000 2.299 1026 H HA -0.032 4.523 4.556 -0.003 0.000 0.302 1026 H C 1.285 176.664 175.328 0.085 0.000 1.078 1026 H CA 2.207 58.301 56.048 0.076 0.000 1.323 1026 H CB 0.444 30.261 29.762 0.092 0.000 1.381 1026 H HN 0.689 nan 8.280 nan 0.000 0.498 1027 R N -1.288 119.452 120.500 0.400 0.000 3.428 1027 R HA -0.175 4.163 4.340 -0.003 0.000 0.404 1027 R C -0.316 176.232 176.300 0.413 0.000 0.489 1027 R CA 1.444 57.758 56.100 0.357 0.000 1.482 1027 R CB -1.348 28.979 30.300 0.045 0.000 1.960 1027 R HN 0.390 nan 8.270 nan 0.000 0.331 1028 D N 0.346 121.085 120.400 0.565 0.000 2.997 1028 D HA 0.176 4.814 4.640 -0.003 0.000 0.362 1028 D C -1.291 175.033 176.300 0.039 0.000 1.298 1028 D CA -0.408 53.771 54.000 0.300 0.000 0.756 1028 D CB 0.464 41.393 40.800 0.215 0.000 1.216 1028 D HN 0.053 nan 8.370 nan 0.000 0.496 1029 L N 1.704 122.872 121.223 -0.092 0.000 2.433 1029 L HA 0.643 4.982 4.340 -0.003 0.000 0.275 1029 L C -0.429 176.418 176.870 -0.038 0.000 1.128 1029 L CA 0.336 55.002 54.840 -0.291 0.000 0.875 1029 L CB 0.169 42.211 42.059 -0.029 0.000 1.171 1029 L HN 0.281 nan 8.230 nan 0.000 0.463 1030 A N 3.917 126.661 122.820 -0.126 0.000 2.586 1030 A HA 0.707 5.025 4.320 -0.003 0.000 0.290 1030 A C 0.559 178.139 177.584 -0.007 0.000 1.086 1030 A CA -0.148 51.817 52.037 -0.120 0.000 0.665 1030 A CB 0.325 18.764 19.000 -0.934 0.000 1.279 1030 A HN 0.939 nan 8.150 nan 0.000 0.423 1031 A N 0.598 123.498 122.820 0.134 0.000 1.940 1031 A HA -0.173 4.146 4.320 -0.003 0.000 0.219 1031 A C 1.913 179.515 177.584 0.030 0.000 1.176 1031 A CA 2.107 54.209 52.037 0.108 0.000 0.631 1031 A CB -0.681 18.426 19.000 0.178 0.000 0.814 1031 A HN 1.081 nan 8.150 nan 0.000 0.446 1032 R N -1.032 119.444 120.500 -0.040 0.000 2.293 1032 R HA -0.014 4.325 4.340 -0.003 0.000 0.219 1032 R C 0.294 176.588 176.300 -0.010 0.000 1.091 1032 R CA 1.426 57.475 56.100 -0.085 0.000 1.004 1032 R CB -0.419 29.766 30.300 -0.192 0.000 0.865 1032 R HN 0.330 nan 8.270 nan 0.000 0.469 1033 N N 0.420 119.143 118.700 0.039 0.000 2.234 1033 N HA 0.191 4.930 4.740 -0.003 0.000 0.227 1033 N C -0.820 174.768 175.510 0.131 0.000 1.151 1033 N CA 0.003 53.155 53.050 0.170 0.000 0.865 1033 N CB 0.690 39.261 38.487 0.140 0.000 1.066 1033 N HN 0.104 nan 8.380 nan 0.000 0.515 1034 I N 1.676 122.298 120.570 0.087 0.000 2.404 1034 I HA 0.391 4.559 4.170 -0.003 0.000 0.293 1034 I C -0.011 176.127 176.117 0.036 0.000 0.992 1034 I CA -0.562 60.768 61.300 0.050 0.000 1.149 1034 I CB 1.722 39.739 38.000 0.028 0.000 1.315 1034 I HN -0.234 nan 8.210 nan 0.000 0.446 1035 L N 5.779 127.007 121.223 0.008 0.000 2.346 1035 L HA 0.504 4.842 4.340 -0.003 0.000 0.274 1035 L C -0.507 176.319 176.870 -0.072 0.000 1.007 1035 L CA -0.998 53.830 54.840 -0.020 0.000 0.818 1035 L CB 2.309 44.350 42.059 -0.030 0.000 1.284 1035 L HN 0.314 nan 8.230 nan 0.000 0.424 1036 L N 1.611 122.775 121.223 -0.098 0.000 2.292 1036 L HA 0.456 4.794 4.340 -0.003 0.000 0.284 1036 L C 0.228 177.110 176.870 0.020 0.000 1.065 1036 L CA 0.808 55.569 54.840 -0.131 0.000 0.806 1036 L CB 1.579 43.433 42.059 -0.343 0.000 1.175 1036 L HN 0.670 nan 8.230 nan 0.000 0.431 1037 S N 1.946 117.672 115.700 0.043 0.000 2.618 1037 S HA 0.400 4.868 4.470 -0.003 0.000 0.284 1037 S C 0.948 175.686 174.600 0.231 0.000 1.102 1037 S CA -0.380 57.872 58.200 0.086 0.000 0.984 1037 S CB 0.596 63.810 63.200 0.024 0.000 1.280 1037 S HN 0.746 nan 8.310 nan 0.000 0.525 1038 E N 1.082 121.381 120.200 0.165 0.000 1.998 1038 E HA -0.045 4.303 4.350 -0.003 0.000 0.196 1038 E C 0.340 177.037 176.600 0.163 0.000 1.003 1038 E CA 1.386 57.916 56.400 0.215 0.000 0.829 1038 E CB -0.415 29.352 29.700 0.113 0.000 0.777 1038 E HN 0.298 nan 8.360 nan 0.000 0.460 1039 K N 1.194 121.655 120.400 0.102 0.000 3.000 1039 K HA 0.196 4.514 4.320 -0.003 0.000 0.239 1039 K C -0.802 175.849 176.600 0.086 0.000 1.269 1039 K CA -0.063 56.273 56.287 0.082 0.000 1.220 1039 K CB -0.481 32.054 32.500 0.059 0.000 1.645 1039 K HN 0.189 nan 8.250 nan 0.000 0.423 1040 N N -1.130 117.634 118.700 0.107 0.000 2.747 1040 N HA -0.166 4.572 4.740 -0.003 0.000 0.249 1040 N C -1.097 174.540 175.510 0.211 0.000 1.107 1040 N CA 0.437 53.607 53.050 0.199 0.000 0.707 1040 N CB -1.009 37.592 38.487 0.189 0.000 1.054 1040 N HN 0.066 nan 8.380 nan 0.000 0.555 1041 V N 0.939 120.927 119.914 0.123 0.000 2.394 1041 V HA 0.553 4.672 4.120 -0.003 0.000 0.282 1041 V C 0.650 176.781 176.094 0.061 0.000 1.031 1041 V CA -0.774 61.583 62.300 0.094 0.000 0.881 1041 V CB 1.521 33.374 31.823 0.050 0.000 0.982 1041 V HN 0.135 nan 8.190 nan 0.000 0.451 1042 V N 2.910 122.865 119.914 0.068 0.000 2.732 1042 V HA 0.738 4.856 4.120 -0.003 0.000 0.310 1042 V C -0.469 175.631 176.094 0.010 0.000 1.053 1042 V CA -0.944 61.358 62.300 0.005 0.000 0.957 1042 V CB 1.703 33.517 31.823 -0.015 0.000 1.018 1042 V HN 0.830 nan 8.190 nan 0.000 0.452 1043 K N 3.287 123.682 120.400 -0.008 0.000 2.427 1043 K HA 0.636 4.955 4.320 -0.003 0.000 0.252 1043 K C -1.248 175.357 176.600 0.008 0.000 0.931 1043 K CA -0.711 55.573 56.287 -0.005 0.000 0.793 1043 K CB 2.801 35.288 32.500 -0.021 0.000 1.211 1043 K HN 0.655 nan 8.250 nan 0.000 0.426 1044 I N 2.902 123.483 120.570 0.017 0.000 2.441 1044 I HA 0.113 4.282 4.170 -0.003 0.000 0.287 1044 I C 0.607 176.757 176.117 0.056 0.000 1.049 1044 I CA -0.243 61.087 61.300 0.050 0.000 1.381 1044 I CB 0.359 38.393 38.000 0.057 0.000 1.409 1044 I HN 0.761 nan 8.210 nan 0.000 0.523 1045 C N 3.400 122.754 119.300 0.089 0.000 3.308 1045 C HA 0.749 5.207 4.460 -0.003 0.000 0.360 1045 C C -1.103 173.966 174.990 0.131 0.000 1.695 1045 C CA -0.592 58.444 59.018 0.031 0.000 1.366 1045 C CB 1.997 29.685 27.740 -0.087 0.000 2.121 1045 C HN 0.788 nan 8.230 nan 0.000 0.442 1046 D N -0.640 119.759 120.400 -0.002 0.000 2.318 1046 D HA 0.357 4.995 4.640 -0.003 0.000 0.233 1046 D C -0.143 176.147 176.300 -0.017 0.000 1.348 1046 D CA -0.520 53.515 54.000 0.058 0.000 0.983 1046 D CB 0.306 41.051 40.800 -0.092 0.000 1.416 1046 D HN 0.442 nan 8.370 nan 0.000 0.558 1047 F N 2.314 122.267 119.950 0.006 0.000 2.373 1047 F HA 0.170 4.695 4.527 -0.002 0.000 0.300 1047 F C 2.049 177.838 175.800 -0.019 0.000 1.080 1047 F CA 1.455 59.451 58.000 -0.006 0.000 1.417 1047 F CB -0.338 38.659 39.000 -0.004 0.000 1.070 1047 F HN 0.611 nan 8.300 nan 0.000 0.546 1069 L N 0.292 121.606 121.223 0.151 0.000 2.129 1069 L HA -0.181 4.157 4.340 -0.003 0.000 0.212 1069 L C 2.172 179.127 176.870 0.142 0.000 1.087 1069 L CA 1.499 56.395 54.840 0.092 0.000 0.757 1069 L CB -0.429 41.619 42.059 -0.018 0.000 0.896 1069 L HN 0.206 nan 8.230 nan 0.000 0.434 1070 K N -0.930 119.531 120.400 0.102 0.000 2.281 1070 K HA -0.172 4.146 4.320 -0.003 0.000 0.203 1070 K C 1.640 178.282 176.600 0.071 0.000 1.046 1070 K CA 1.138 57.406 56.287 -0.030 0.000 0.938 1070 K CB -0.042 32.255 32.500 -0.339 0.000 0.737 1070 K HN 0.462 nan 8.250 nan 0.000 0.458 1071 W N 0.029 121.469 121.300 0.234 0.000 3.103 1071 W HA 0.240 4.899 4.660 -0.002 0.000 0.325 1071 W C 0.095 176.810 176.519 0.327 0.000 1.170 1071 W CA -0.422 57.112 57.345 0.314 0.000 1.712 1071 W CB 0.257 29.864 29.460 0.246 0.000 1.068 1071 W HN -0.017 nan 8.180 nan 0.000 0.592 1072 M N 0.793 120.602 119.600 0.348 0.000 2.185 1072 M HA 0.357 4.835 4.480 -0.003 0.000 0.357 1072 M C 0.681 176.789 176.300 -0.319 0.000 1.260 1072 M CA -0.162 55.183 55.300 0.075 0.000 1.124 1072 M CB 1.170 33.766 32.600 -0.006 0.000 1.600 1072 M HN -0.258 nan 8.290 nan 0.000 0.467 1073 A N 5.029 127.524 122.820 -0.542 0.000 2.406 1073 A HA 0.272 4.591 4.320 -0.003 0.000 0.243 1073 A C -1.837 175.263 177.584 -0.807 0.000 1.082 1073 A CA -1.134 50.195 52.037 -1.180 0.000 0.786 1073 A CB -0.413 18.267 19.000 -0.535 0.000 1.029 1073 A HN 0.626 nan 8.150 nan 0.000 0.495 1074 P HA -0.201 nan 4.420 nan 0.000 0.215 1074 P C 1.369 178.608 177.300 -0.101 0.000 1.157 1074 P CA 1.681 64.589 63.100 -0.320 0.000 0.868 1074 P CB 0.036 31.606 31.700 -0.217 0.000 0.788 1075 E N -0.785 119.330 120.200 -0.142 0.000 2.265 1075 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 1075 E C 1.270 177.779 176.600 -0.152 0.000 0.996 1075 E CA 1.543 57.901 56.400 -0.070 0.000 0.832 1075 E CB -1.584 28.082 29.700 -0.055 0.000 0.756 1075 E HN 0.183 nan 8.360 nan 0.000 0.491 1076 T N 1.485 115.868 114.554 -0.285 0.000 2.896 1076 T HA 0.097 4.446 4.350 -0.003 0.000 0.263 1076 T C 2.084 176.570 174.700 -0.356 0.000 1.050 1076 T CA 0.931 62.772 62.100 -0.432 0.000 1.140 1076 T CB -0.061 68.468 68.868 -0.566 0.000 0.877 1076 T HN 0.132 nan 8.240 nan 0.000 0.457 1077 I N 0.033 120.376 120.570 -0.378 0.000 2.193 1077 I HA -0.040 4.129 4.170 -0.003 0.000 0.240 1077 I C 1.748 177.584 176.117 -0.469 0.000 1.084 1077 I CA 1.381 62.393 61.300 -0.480 0.000 1.365 1077 I CB -0.232 37.303 38.000 -0.776 0.000 1.064 1077 I HN 0.164 nan 8.210 nan 0.000 0.410 1078 F N 0.247 120.118 119.950 -0.131 0.000 2.512 1078 F HA -0.057 4.469 4.527 -0.002 0.000 0.296 1078 F C 1.560 177.314 175.800 -0.076 0.000 1.110 1078 F CA 0.774 58.716 58.000 -0.097 0.000 1.446 1078 F CB -0.158 38.779 39.000 -0.106 0.000 1.092 1078 F HN 0.078 nan 8.300 nan 0.000 0.554 1079 D N -0.880 119.550 120.400 0.050 0.000 2.520 1079 D HA 0.136 4.774 4.640 -0.003 0.000 0.223 1079 D C 0.473 176.769 176.300 -0.006 0.000 1.186 1079 D CA 0.044 54.059 54.000 0.025 0.000 0.821 1079 D CB 0.296 41.109 40.800 0.022 0.000 1.072 1079 D HN 0.044 nan 8.370 nan 0.000 0.518 1080 R N 0.109 120.573 120.500 -0.060 0.000 3.641 1080 R HA -0.129 4.210 4.340 -0.003 0.000 0.286 1080 R C -0.510 175.793 176.300 0.005 0.000 1.153 1080 R CA 0.162 56.244 56.100 -0.029 0.000 0.775 1080 R CB -2.212 28.125 30.300 0.062 0.000 1.215 1080 R HN 0.027 nan 8.270 nan 0.000 0.474 1081 V N 1.587 121.444 119.914 -0.095 0.000 2.383 1081 V HA 0.302 4.420 4.120 -0.003 0.000 0.275 1081 V C -0.175 175.853 176.094 -0.109 0.000 1.036 1081 V CA -0.176 62.113 62.300 -0.018 0.000 0.889 1081 V CB 0.875 32.692 31.823 -0.010 0.000 0.985 1081 V HN 0.074 nan 8.190 nan 0.000 0.459 1082 Y N 3.389 123.714 120.300 0.042 0.000 2.341 1082 Y HA 0.676 5.224 4.550 -0.002 0.000 0.338 1082 Y C 0.627 176.569 175.900 0.071 0.000 0.965 1082 Y CA -0.486 57.652 58.100 0.063 0.000 1.108 1082 Y CB 2.198 40.697 38.460 0.063 0.000 1.180 1082 Y HN 0.759 nan 8.280 nan 0.000 0.458 1083 T N -1.586 113.099 114.554 0.219 0.000 2.754 1083 T HA 0.442 4.791 4.350 -0.003 0.000 0.296 1083 T C 0.620 175.440 174.700 0.200 0.000 1.205 1083 T CA -0.784 61.420 62.100 0.173 0.000 1.009 1083 T CB 0.685 69.624 68.868 0.118 0.000 1.368 1083 T HN 0.472 nan 8.240 nan 0.000 0.509 1084 I N 0.865 121.541 120.570 0.178 0.000 2.361 1084 I HA -0.160 4.008 4.170 -0.003 0.000 0.251 1084 I C 2.530 178.771 176.117 0.207 0.000 1.133 1084 I CA 1.091 62.529 61.300 0.229 0.000 1.413 1084 I CB -0.234 37.882 38.000 0.194 0.000 1.073 1084 I HN 0.564 nan 8.210 nan 0.000 0.424 1085 Q N 0.213 120.094 119.800 0.135 0.000 2.297 1085 Q HA -0.090 4.249 4.340 -0.003 0.000 0.204 1085 Q C 2.390 178.502 176.000 0.186 0.000 0.962 1085 Q CA 1.591 57.457 55.803 0.104 0.000 0.879 1085 Q CB -0.225 28.559 28.738 0.076 0.000 0.947 1085 Q HN 0.610 nan 8.270 nan 0.000 0.462 1086 S N -0.003 115.819 115.700 0.203 0.000 2.446 1086 S HA -0.054 4.415 4.470 -0.003 0.000 0.225 1086 S C 1.291 176.102 174.600 0.353 0.000 1.016 1086 S CA 0.579 58.916 58.200 0.228 0.000 0.943 1086 S CB 0.091 63.350 63.200 0.099 0.000 0.786 1086 S HN 0.081 nan 8.310 nan 0.000 0.508 1087 D N 1.625 122.247 120.400 0.371 0.000 2.224 1087 D HA 0.039 4.677 4.640 -0.003 0.000 0.205 1087 D C 1.963 178.592 176.300 0.550 0.000 0.965 1087 D CA 0.553 54.843 54.000 0.483 0.000 0.852 1087 D CB -0.206 40.912 40.800 0.531 0.000 0.947 1087 D HN 0.312 nan 8.370 nan 0.000 0.494 1088 V N 0.713 120.814 119.914 0.311 0.000 2.427 1088 V HA -0.174 3.944 4.120 -0.003 0.000 0.248 1088 V C 2.172 178.482 176.094 0.359 0.000 1.051 1088 V CA 1.056 63.413 62.300 0.095 0.000 1.048 1088 V CB -0.402 31.290 31.823 -0.217 0.000 0.666 1088 V HN 0.396 nan 8.190 nan 0.000 0.456 1089 W N 1.224 122.686 121.300 0.270 0.000 2.335 1089 W HA -0.224 4.434 4.660 -0.003 0.000 0.311 1089 W C 2.507 179.318 176.519 0.487 0.000 1.213 1089 W CA 2.218 59.798 57.345 0.391 0.000 1.274 1089 W CB -0.581 29.061 29.460 0.304 0.000 1.148 1089 W HN 0.327 nan 8.180 nan 0.000 0.498 1090 S N 0.780 116.932 115.700 0.754 0.000 2.370 1090 S HA -0.248 4.220 4.470 -0.003 0.000 0.226 1090 S C 1.570 176.523 174.600 0.589 0.000 1.033 1090 S CA 1.693 60.305 58.200 0.687 0.000 1.011 1090 S CB -1.144 62.410 63.200 0.591 0.000 0.852 1090 S HN 0.325 nan 8.310 nan 0.000 0.457 1091 F N 2.624 122.827 119.950 0.421 0.000 2.126 1091 F HA -0.088 4.437 4.527 -0.003 0.000 0.299 1091 F C 2.310 178.278 175.800 0.280 0.000 1.096 1091 F CA 1.318 59.537 58.000 0.366 0.000 1.255 1091 F CB -1.065 38.195 39.000 0.433 0.000 0.997 1091 F HN 0.220 nan 8.300 nan 0.000 0.479 1092 G N -0.104 108.833 108.800 0.228 0.000 2.469 1092 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 1092 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 1092 G C 1.743 176.767 174.900 0.206 0.000 1.150 1092 G CA 1.362 46.405 45.100 -0.095 0.000 0.763 1092 G HN 0.360 nan 8.290 nan 0.000 0.561 1093 V N 0.617 120.836 119.914 0.510 0.000 2.427 1093 V HA -0.100 4.018 4.120 -0.003 0.000 0.248 1093 V C 2.640 178.966 176.094 0.386 0.000 1.051 1093 V CA 1.469 64.030 62.300 0.435 0.000 1.048 1093 V CB -0.364 31.560 31.823 0.168 0.000 0.666 1093 V HN 0.351 nan 8.190 nan 0.000 0.456 1094 L N -0.288 121.136 121.223 0.335 0.000 2.083 1094 L HA -0.105 4.233 4.340 -0.003 0.000 0.209 1094 L C 2.163 179.116 176.870 0.139 0.000 1.083 1094 L CA 1.783 56.778 54.840 0.257 0.000 0.752 1094 L CB -0.589 41.553 42.059 0.139 0.000 0.899 1094 L HN 0.194 nan 8.230 nan 0.000 0.433 1095 L N -2.088 119.128 121.223 -0.011 0.000 2.046 1095 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 1095 L C 2.413 179.466 176.870 0.304 0.000 1.077 1095 L CA 1.819 56.706 54.840 0.079 0.000 0.747 1095 L CB -0.713 41.296 42.059 -0.083 0.000 0.896 1095 L HN 0.502 nan 8.230 nan 0.000 0.432 1096 W N 1.342 122.727 121.300 0.143 0.000 2.355 1096 W HA -0.214 4.444 4.660 -0.003 0.000 0.309 1096 W C 2.474 179.095 176.519 0.171 0.000 1.206 1096 W CA 1.760 59.219 57.345 0.190 0.000 1.284 1096 W CB -0.025 29.571 29.460 0.228 0.000 1.145 1096 W HN 0.085 nan 8.180 nan 0.000 0.502 1097 E N 0.013 120.496 120.200 0.471 0.000 2.085 1097 E HA -0.278 4.071 4.350 -0.003 0.000 0.194 1097 E C 2.098 178.739 176.600 0.068 0.000 0.994 1097 E CA 1.956 58.541 56.400 0.309 0.000 0.801 1097 E CB -0.516 29.411 29.700 0.379 0.000 0.743 1097 E HN 0.391 nan 8.360 nan 0.000 0.453 1098 I N -0.072 120.541 120.570 0.071 0.000 2.202 1098 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 1098 I C 1.461 177.408 176.117 -0.283 0.000 1.091 1098 I CA 1.082 62.331 61.300 -0.086 0.000 1.368 1098 I CB -0.086 37.867 38.000 -0.079 0.000 1.058 1098 I HN 0.030 nan 8.210 nan 0.000 0.410 1099 F N 0.370 120.260 119.950 -0.101 0.000 2.693 1099 F HA 0.017 4.542 4.527 -0.002 0.000 0.303 1099 F C 1.922 177.586 175.800 -0.226 0.000 1.143 1099 F CA 0.150 58.072 58.000 -0.130 0.000 1.389 1099 F CB -0.171 38.773 39.000 -0.095 0.000 1.060 1099 F HN 0.061 nan 8.300 nan 0.000 0.535 1100 S N -1.211 114.334 115.700 -0.259 0.000 2.701 1100 S HA 0.216 4.685 4.470 -0.003 0.000 0.242 1100 S C 0.467 174.954 174.600 -0.188 0.000 1.025 1100 S CA -0.249 57.740 58.200 -0.353 0.000 1.016 1100 S CB -0.401 62.206 63.200 -0.987 0.000 0.977 1100 S HN 0.225 nan 8.310 nan 0.000 0.546 1101 L N 1.489 122.558 121.223 -0.257 0.000 3.746 1101 L HA -0.210 4.128 4.340 -0.003 0.000 0.542 1101 L C 1.140 177.910 176.870 -0.167 0.000 1.268 1101 L CA 0.377 55.033 54.840 -0.306 0.000 0.818 1101 L CB -1.933 39.793 42.059 -0.555 0.000 1.472 1101 L HN 0.789 nan 8.230 nan 0.000 0.843 1102 G N -0.766 107.985 108.800 -0.082 0.000 2.147 1102 G HA2 -0.113 3.846 3.960 -0.003 0.000 0.244 1102 G HA3 -0.113 3.846 3.960 -0.003 0.000 0.244 1102 G C 0.475 175.417 174.900 0.071 0.000 1.005 1102 G CA 0.375 45.480 45.100 0.008 0.000 0.713 1102 G HN 1.376 nan 8.290 nan 0.000 0.515 1103 A N -0.004 122.863 122.820 0.077 0.000 2.332 1103 A HA 0.775 5.094 4.320 -0.003 0.000 0.258 1103 A C 1.031 178.839 177.584 0.373 0.000 1.087 1103 A CA 0.795 52.944 52.037 0.188 0.000 0.802 1103 A CB 0.495 19.590 19.000 0.157 0.000 1.042 1103 A HN 1.966 nan 8.150 nan 0.000 0.489 1104 S N 2.244 118.122 115.700 0.296 0.000 2.523 1104 S HA 0.500 4.968 4.470 -0.003 0.000 0.275 1104 S C -2.230 172.438 174.600 0.112 0.000 1.281 1104 S CA -1.125 57.213 58.200 0.230 0.000 1.050 1104 S CB 0.530 63.821 63.200 0.151 0.000 0.937 1104 S HN 0.607 nan 8.310 nan 0.000 0.492 1105 P HA 0.012 nan 4.420 nan 0.000 0.268 1105 P C -0.762 176.225 177.300 -0.522 0.000 1.208 1105 P CA 0.166 62.795 63.100 -0.784 0.000 0.777 1105 P CB -0.259 30.909 31.700 -0.885 0.000 0.875 1106 Y N -1.763 118.128 120.300 -0.682 0.000 3.001 1106 Y HA -0.156 4.392 4.550 -0.003 0.000 0.187 1106 Y C -1.473 174.302 175.900 -0.208 0.000 1.462 1106 Y CA -0.160 57.721 58.100 -0.365 0.000 0.936 1106 Y CB -2.583 35.717 38.460 -0.268 0.000 1.337 1106 Y HN 0.405 nan 8.280 nan 0.000 0.428 1107 P HA 0.245 nan 4.420 nan 0.000 0.267 1107 P C 0.986 178.309 177.300 0.037 0.000 1.205 1107 P CA 1.305 64.425 63.100 0.033 0.000 0.765 1107 P CB 1.368 33.130 31.700 0.103 0.000 0.828 1108 G N 1.499 110.316 108.800 0.028 0.000 2.272 1108 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.280 1108 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.280 1108 G C -0.326 174.587 174.900 0.022 0.000 1.067 1108 G CA -0.150 44.964 45.100 0.023 0.000 0.902 1108 G HN 0.558 nan 8.290 nan 0.000 0.500 1109 V N -0.100 119.817 119.914 0.006 0.000 2.668 1109 V HA 0.451 4.569 4.120 -0.003 0.000 0.304 1109 V C 0.361 176.417 176.094 -0.063 0.000 1.071 1109 V CA -1.187 61.113 62.300 0.000 0.000 0.894 1109 V CB 2.040 33.891 31.823 0.048 0.000 1.008 1109 V HN 0.450 nan 8.190 nan 0.000 0.425 1110 K N 4.582 124.954 120.400 -0.046 0.000 2.339 1110 K HA 0.349 4.668 4.320 -0.003 0.000 0.286 1110 K C -0.233 176.288 176.600 -0.132 0.000 1.050 1110 K CA -0.600 55.643 56.287 -0.074 0.000 0.956 1110 K CB 0.592 33.072 32.500 -0.033 0.000 0.990 1110 K HN 0.509 nan 8.250 nan 0.000 0.475 1111 I N 6.311 126.737 120.570 -0.240 0.000 2.268 1111 I HA 0.003 4.171 4.170 -0.003 0.000 0.298 1111 I C 0.210 176.239 176.117 -0.146 0.000 1.185 1111 I CA -0.049 61.012 61.300 -0.397 0.000 1.548 1111 I CB -1.560 36.119 38.000 -0.536 0.000 1.492 1111 I HN 0.697 nan 8.210 nan 0.000 0.711 1112 D N 2.706 123.096 120.400 -0.017 0.000 2.658 1112 D HA 0.127 4.765 4.640 -0.003 0.000 0.243 1112 D C 0.937 177.284 176.300 0.079 0.000 1.159 1112 D CA -0.554 53.459 54.000 0.021 0.000 1.084 1112 D CB 0.589 41.397 40.800 0.014 0.000 1.227 1112 D HN 0.211 nan 8.370 nan 0.000 0.636 1113 E N -0.660 119.573 120.200 0.055 0.000 2.110 1113 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 1113 E C 1.510 178.149 176.600 0.065 0.000 0.988 1113 E CA 0.929 57.366 56.400 0.062 0.000 0.804 1113 E CB 0.143 29.868 29.700 0.042 0.000 0.745 1113 E HN 0.323 nan 8.360 nan 0.000 0.458 1114 E N 0.270 120.503 120.200 0.055 0.000 2.077 1114 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 1114 E C 1.859 178.475 176.600 0.026 0.000 0.989 1114 E CA 0.869 57.290 56.400 0.034 0.000 0.800 1114 E CB -0.535 29.184 29.700 0.032 0.000 0.746 1114 E HN 0.362 nan 8.360 nan 0.000 0.452 1115 F N 1.396 121.299 119.950 -0.079 0.000 2.091 1115 F HA -0.276 4.249 4.527 -0.002 0.000 0.299 1115 F C 2.373 178.099 175.800 -0.124 0.000 1.103 1115 F CA 1.496 59.410 58.000 -0.143 0.000 1.228 1115 F CB -0.494 38.380 39.000 -0.209 0.000 0.984 1115 F HN -0.008 nan 8.300 nan 0.000 0.477 1116 C N 0.875 120.094 119.300 -0.135 0.000 2.446 1116 C HA -0.099 4.360 4.460 -0.003 0.000 0.277 1116 C C 2.874 177.880 174.990 0.027 0.000 1.275 1116 C CA 1.160 60.094 59.018 -0.140 0.000 1.727 1116 C CB -1.324 26.442 27.740 0.043 0.000 2.010 1116 C HN 0.520 nan 8.230 nan 0.000 0.486 1117 R N 0.842 121.352 120.500 0.016 0.000 2.073 1117 R HA -0.099 4.240 4.340 -0.003 0.000 0.234 1117 R C 2.506 178.744 176.300 -0.103 0.000 1.134 1117 R CA 1.335 57.416 56.100 -0.032 0.000 0.952 1117 R CB -0.222 30.059 30.300 -0.031 0.000 0.850 1117 R HN 0.540 nan 8.270 nan 0.000 0.433 1118 R N 0.246 120.662 120.500 -0.139 0.000 2.081 1118 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 1118 R C 2.359 178.554 176.300 -0.176 0.000 1.131 1118 R CA 1.093 57.106 56.100 -0.144 0.000 0.960 1118 R CB -0.560 29.657 30.300 -0.138 0.000 0.856 1118 R HN 0.189 nan 8.270 nan 0.000 0.436 1119 L N 1.953 122.991 121.223 -0.308 0.000 1.989 1119 L HA -0.203 4.135 4.340 -0.003 0.000 0.211 1119 L C 2.494 179.302 176.870 -0.103 0.000 1.071 1119 L CA 1.840 56.518 54.840 -0.270 0.000 0.749 1119 L CB -0.481 41.275 42.059 -0.504 0.000 0.890 1119 L HN 0.047 nan 8.230 nan 0.000 0.431 1120 K N -0.506 119.844 120.400 -0.084 0.000 2.103 1120 K HA -0.199 4.120 4.320 -0.003 0.000 0.207 1120 K C 1.686 178.215 176.600 -0.118 0.000 1.048 1120 K CA 1.682 57.892 56.287 -0.128 0.000 0.930 1120 K CB -0.125 32.164 32.500 -0.351 0.000 0.716 1120 K HN 0.485 nan 8.250 nan 0.000 0.444 1121 E N -0.958 119.178 120.200 -0.106 0.000 2.418 1121 E HA -0.060 4.289 4.350 -0.003 0.000 0.197 1121 E C 1.004 177.576 176.600 -0.047 0.000 1.026 1121 E CA 0.907 57.259 56.400 -0.080 0.000 0.862 1121 E CB 0.299 29.954 29.700 -0.075 0.000 0.799 1121 E HN 0.669 nan 8.360 nan 0.000 0.518 1122 G N 1.335 110.119 108.800 -0.027 0.000 2.205 1122 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.180 1122 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.180 1122 G C 0.372 175.280 174.900 0.014 0.000 1.004 1122 G CA 0.044 45.147 45.100 0.004 0.000 0.670 1122 G HN 0.176 nan 8.290 nan 0.000 0.496 1123 T N 2.696 117.245 114.554 -0.009 0.000 2.901 1123 T HA 0.599 4.948 4.350 -0.003 0.000 0.301 1123 T C 0.442 175.151 174.700 0.016 0.000 1.012 1123 T CA 0.148 62.248 62.100 -0.000 0.000 1.135 1123 T CB 1.228 70.079 68.868 -0.028 0.000 0.936 1123 T HN 0.328 nan 8.240 nan 0.000 0.539 1124 R N 1.828 122.351 120.500 0.039 0.000 2.888 1124 R HA 0.490 4.828 4.340 -0.003 0.000 0.264 1124 R C -0.086 176.212 176.300 -0.003 0.000 1.045 1124 R CA -1.054 55.044 56.100 -0.003 0.000 0.962 1124 R CB 1.156 31.537 30.300 0.133 0.000 1.210 1124 R HN 0.584 nan 8.270 nan 0.000 0.479 1125 M N 1.368 120.844 119.600 -0.207 0.000 2.240 1125 M HA 0.242 4.721 4.480 -0.003 0.000 0.333 1125 M C 0.619 177.064 176.300 0.243 0.000 1.110 1125 M CA 0.417 55.603 55.300 -0.189 0.000 1.173 1125 M CB 0.597 32.771 32.600 -0.709 0.000 1.458 1125 M HN 0.142 nan 8.290 nan 0.000 0.458 1126 R N 0.726 121.349 120.500 0.204 0.000 2.543 1126 R HA 0.523 4.861 4.340 -0.003 0.000 0.268 1126 R C -0.237 176.172 176.300 0.182 0.000 1.067 1126 R CA -0.694 55.526 56.100 0.199 0.000 1.142 1126 R CB 0.587 30.937 30.300 0.084 0.000 1.110 1126 R HN 0.778 nan 8.270 nan 0.000 0.549 1127 A N 3.353 125.895 122.820 -0.463 0.000 2.540 1127 A HA 0.160 4.478 4.320 -0.003 0.000 0.239 1127 A C -1.759 175.707 177.584 -0.197 0.000 1.061 1127 A CA -0.878 50.745 52.037 -0.690 0.000 0.758 1127 A CB -0.467 17.839 19.000 -1.157 0.000 0.991 1127 A HN 0.474 nan 8.150 nan 0.000 0.502 1128 P HA 0.130 nan 4.420 nan 0.000 0.274 1128 P C -0.310 176.792 177.300 -0.329 0.000 1.260 1128 P CA -0.309 62.531 63.100 -0.434 0.000 0.793 1128 P CB 0.620 31.791 31.700 -0.882 0.000 1.048 1129 D N -0.892 119.279 120.400 -0.382 0.000 2.264 1129 D HA -0.100 4.539 4.640 -0.003 0.000 0.208 1129 D C 0.743 176.588 176.300 -0.759 0.000 0.966 1129 D CA 1.739 55.395 54.000 -0.573 0.000 0.864 1129 D CB -0.323 40.014 40.800 -0.770 0.000 0.933 1129 D HN 0.465 nan 8.370 nan 0.000 0.499 1130 Y N -0.271 119.889 120.300 -0.233 0.000 2.696 1130 Y HA 0.238 4.787 4.550 -0.002 0.000 0.260 1130 Y C 0.909 176.858 175.900 0.082 0.000 1.165 1130 Y CA -0.444 57.542 58.100 -0.190 0.000 1.189 1130 Y CB 0.281 38.463 38.460 -0.463 0.000 1.180 1130 Y HN -0.292 nan 8.280 nan 0.000 0.538 1131 T N 1.080 115.684 114.554 0.083 0.000 2.899 1131 T HA 0.385 4.733 4.350 -0.003 0.000 0.284 1131 T C 0.566 175.236 174.700 -0.050 0.000 1.004 1131 T CA -0.288 61.798 62.100 -0.023 0.000 1.043 1131 T CB 0.655 69.424 68.868 -0.165 0.000 1.013 1131 T HN 0.365 nan 8.240 nan 0.000 0.518 1132 T N 2.164 116.645 114.554 -0.122 0.000 2.936 1132 T HA 0.462 4.810 4.350 -0.003 0.000 0.282 1132 T C -1.988 172.676 174.700 -0.060 0.000 1.003 1132 T CA -1.730 60.340 62.100 -0.050 0.000 1.005 1132 T CB 0.996 69.844 68.868 -0.033 0.000 1.097 1132 T HN 0.271 nan 8.240 nan 0.000 0.532 1133 P HA -0.027 nan 4.420 nan 0.000 0.217 1133 P C 1.133 178.445 177.300 0.020 0.000 1.150 1133 P CA 0.906 64.016 63.100 0.018 0.000 0.832 1133 P CB 0.082 31.793 31.700 0.018 0.000 0.787 1134 E N -1.187 119.006 120.200 -0.012 0.000 2.051 1134 E HA -0.170 4.179 4.350 -0.003 0.000 0.192 1134 E C 1.922 178.501 176.600 -0.035 0.000 0.991 1134 E CA 1.168 57.568 56.400 -0.001 0.000 0.799 1134 E CB -1.026 28.669 29.700 -0.008 0.000 0.748 1134 E HN 0.105 nan 8.360 nan 0.000 0.449 1135 M N -0.527 118.989 119.600 -0.140 0.000 2.202 1135 M HA -0.144 4.335 4.480 -0.003 0.000 0.262 1135 M C 1.884 178.068 176.300 -0.194 0.000 1.063 1135 M CA 1.339 56.480 55.300 -0.265 0.000 1.097 1135 M CB -0.344 31.843 32.600 -0.690 0.000 1.382 1135 M HN 0.225 nan 8.290 nan 0.000 0.413 1136 Y N -0.167 119.987 120.300 -0.244 0.000 2.314 1136 Y HA -0.179 4.370 4.550 -0.003 0.000 0.293 1136 Y C 2.327 178.118 175.900 -0.182 0.000 1.129 1136 Y CA 1.947 59.931 58.100 -0.193 0.000 1.201 1136 Y CB -0.518 37.873 38.460 -0.115 0.000 0.999 1136 Y HN 0.384 nan 8.280 nan 0.000 0.541 1137 Q N -0.350 119.333 119.800 -0.195 0.000 2.172 1137 Q HA -0.097 4.241 4.340 -0.003 0.000 0.200 1137 Q C 2.012 177.848 176.000 -0.274 0.000 0.964 1137 Q CA 2.306 57.957 55.803 -0.254 0.000 0.855 1137 Q CB -0.585 28.094 28.738 -0.099 0.000 0.918 1137 Q HN 0.385 nan 8.270 nan 0.000 0.444 1138 T N 0.323 114.762 114.554 -0.191 0.000 2.821 1138 T HA -0.088 4.261 4.350 -0.003 0.000 0.267 1138 T C 1.673 176.172 174.700 -0.334 0.000 1.046 1138 T CA 1.460 63.466 62.100 -0.157 0.000 1.139 1138 T CB -0.156 68.726 68.868 0.023 0.000 0.871 1138 T HN 0.293 nan 8.240 nan 0.000 0.454 1139 M N 0.523 119.816 119.600 -0.511 0.000 2.080 1139 M HA -0.030 4.449 4.480 -0.003 0.000 0.260 1139 M C 2.156 177.709 176.300 -1.246 0.000 1.068 1139 M CA 1.627 56.342 55.300 -0.975 0.000 1.109 1139 M CB -0.572 31.395 32.600 -1.055 0.000 1.342 1139 M HN 0.190 nan 8.290 nan 0.000 0.405 1140 L N -0.261 120.431 121.223 -0.885 0.000 2.079 1140 L HA -0.262 4.077 4.340 -0.003 0.000 0.210 1140 L C 1.957 178.633 176.870 -0.324 0.000 1.081 1140 L CA 1.020 55.535 54.840 -0.542 0.000 0.752 1140 L CB -1.020 40.777 42.059 -0.437 0.000 0.896 1140 L HN 0.328 nan 8.230 nan 0.000 0.433 1141 D N -0.345 119.880 120.400 -0.291 0.000 2.144 1141 D HA -0.153 4.485 4.640 -0.003 0.000 0.199 1141 D C 2.217 178.443 176.300 -0.122 0.000 0.984 1141 D CA 1.280 55.194 54.000 -0.142 0.000 0.834 1141 D CB -0.228 40.483 40.800 -0.150 0.000 0.955 1141 D HN 0.403 nan 8.370 nan 0.000 0.465 1142 C N 0.126 119.260 119.300 -0.276 0.000 2.448 1142 C HA -0.070 4.388 4.460 -0.003 0.000 0.280 1142 C C 1.612 176.510 174.990 -0.155 0.000 1.398 1142 C CA -0.323 58.569 59.018 -0.209 0.000 1.774 1142 C CB -0.884 26.690 27.740 -0.277 0.000 1.888 1142 C HN 0.423 nan 8.230 nan 0.000 0.519 1143 W N 0.631 121.702 121.300 -0.382 0.000 3.305 1143 W HA 0.278 4.936 4.660 -0.003 0.000 0.392 1143 W C 1.052 177.510 176.519 -0.102 0.000 1.121 1143 W CA -0.766 56.117 57.345 -0.770 0.000 1.909 1143 W CB -1.667 27.221 29.460 -0.952 0.000 1.065 1143 W HN 0.438 nan 8.180 nan 0.000 0.714 1144 H N 0.026 119.199 119.070 0.171 0.000 2.871 1144 H HA 0.058 4.613 4.556 -0.003 0.000 0.355 1144 H C 1.485 177.012 175.328 0.332 0.000 1.092 1144 H CA 1.679 57.841 56.048 0.191 0.000 1.420 1144 H CB 1.206 31.026 29.762 0.096 0.000 1.400 1144 H HN 0.213 nan 8.280 nan 0.000 0.604 1145 G N 4.144 113.104 108.800 0.266 0.000 2.418 1145 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.217 1145 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.217 1145 G C 0.357 175.456 174.900 0.333 0.000 1.158 1145 G CA 0.205 45.475 45.100 0.282 0.000 0.771 1145 G HN 0.548 nan 8.290 nan 0.000 0.545 1146 E N 0.782 121.287 120.200 0.508 0.000 2.105 1146 E HA 0.196 4.545 4.350 -0.003 0.000 0.285 1146 E C -1.524 175.159 176.600 0.138 0.000 1.055 1146 E CA -2.076 54.465 56.400 0.236 0.000 0.843 1146 E CB 1.677 31.466 29.700 0.149 0.000 1.067 1146 E HN 0.046 nan 8.360 nan 0.000 0.398 1147 P HA -0.229 nan 4.420 nan 0.000 0.217 1147 P C 1.343 178.655 177.300 0.020 0.000 1.151 1147 P CA 1.585 64.742 63.100 0.094 0.000 0.849 1147 P CB 0.254 32.000 31.700 0.075 0.000 0.787 1148 S N -1.820 113.871 115.700 -0.014 0.000 2.481 1148 S HA -0.112 4.357 4.470 -0.003 0.000 0.231 1148 S C 1.737 176.266 174.600 -0.118 0.000 0.996 1148 S CA 0.659 58.830 58.200 -0.049 0.000 0.942 1148 S CB -0.809 62.370 63.200 -0.035 0.000 0.768 1148 S HN 0.119 nan 8.310 nan 0.000 0.520 1149 Q N 0.870 120.533 119.800 -0.227 0.000 2.398 1149 Q HA 0.240 4.579 4.340 -0.003 0.000 0.204 1149 Q C 0.466 176.286 176.000 -0.300 0.000 0.932 1149 Q CA 0.263 55.816 55.803 -0.415 0.000 0.916 1149 Q CB -0.053 28.014 28.738 -1.118 0.000 1.024 1149 Q HN 0.638 nan 8.270 nan 0.000 0.504 1150 R N 2.123 122.529 120.500 -0.157 0.000 2.694 1150 R HA 0.143 4.481 4.340 -0.003 0.000 0.268 1150 R C -2.042 174.192 176.300 -0.109 0.000 1.061 1150 R CA -1.170 54.887 56.100 -0.071 0.000 1.133 1150 R CB -0.321 29.990 30.300 0.018 0.000 1.020 1150 R HN 0.028 nan 8.270 nan 0.000 0.475 1151 P HA 0.012 nan 4.420 nan 0.000 0.274 1151 P C -0.373 176.812 177.300 -0.190 0.000 1.246 1151 P CA -0.329 62.689 63.100 -0.136 0.000 0.795 1151 P CB 0.695 32.317 31.700 -0.130 0.000 1.006 1152 T N -2.310 112.151 114.554 -0.155 0.000 2.824 1152 T HA 0.266 4.614 4.350 -0.003 0.000 0.277 1152 T C 1.025 175.591 174.700 -0.225 0.000 0.975 1152 T CA -0.210 61.786 62.100 -0.174 0.000 0.966 1152 T CB -0.030 68.808 68.868 -0.051 0.000 1.054 1152 T HN 0.089 nan 8.240 nan 0.000 0.533 1153 F N 0.144 120.061 119.950 -0.056 0.000 2.259 1153 F HA 0.085 4.611 4.527 -0.002 0.000 0.298 1153 F C 3.029 178.793 175.800 -0.061 0.000 1.088 1153 F CA 0.797 58.731 58.000 -0.111 0.000 1.358 1153 F CB -0.836 38.087 39.000 -0.128 0.000 1.040 1153 F HN 0.525 nan 8.300 nan 0.000 0.505 1154 S N -0.151 115.628 115.700 0.132 0.000 2.368 1154 S HA -0.200 4.269 4.470 -0.003 0.000 0.225 1154 S C 1.919 176.571 174.600 0.087 0.000 1.030 1154 S CA 1.511 59.770 58.200 0.098 0.000 0.999 1154 S CB -0.317 62.926 63.200 0.072 0.000 0.844 1154 S HN 0.461 nan 8.310 nan 0.000 0.459 1155 E N 0.815 121.044 120.200 0.048 0.000 2.106 1155 E HA -0.061 4.288 4.350 -0.003 0.000 0.192 1155 E C 1.991 178.647 176.600 0.094 0.000 0.984 1155 E CA 0.802 57.229 56.400 0.044 0.000 0.806 1155 E CB -0.250 29.440 29.700 -0.016 0.000 0.750 1155 E HN 0.411 nan 8.360 nan 0.000 0.458 1156 L N 0.530 121.800 121.223 0.078 0.000 2.093 1156 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 1156 L C 2.426 179.436 176.870 0.234 0.000 1.085 1156 L CA 0.521 55.451 54.840 0.150 0.000 0.755 1156 L CB -0.257 41.824 42.059 0.037 0.000 0.904 1156 L HN 0.034 nan 8.230 nan 0.000 0.435 1157 V N -0.197 119.842 119.914 0.208 0.000 2.295 1157 V HA -0.283 3.836 4.120 -0.003 0.000 0.246 1157 V C 2.535 178.840 176.094 0.353 0.000 1.049 1157 V CA 1.970 64.448 62.300 0.296 0.000 1.024 1157 V CB -0.353 31.582 31.823 0.187 0.000 0.648 1157 V HN 0.413 nan 8.190 nan 0.000 0.447 1158 E N -0.230 120.108 120.200 0.230 0.000 2.047 1158 E HA -0.231 4.117 4.350 -0.003 0.000 0.191 1158 E C 2.139 178.833 176.600 0.157 0.000 0.987 1158 E CA 1.722 58.228 56.400 0.177 0.000 0.799 1158 E CB -0.383 29.394 29.700 0.129 0.000 0.752 1158 E HN 0.749 nan 8.360 nan 0.000 0.449 1159 H N -0.575 118.539 119.070 0.073 0.000 2.293 1159 H HA -0.068 4.487 4.556 -0.003 0.000 0.300 1159 H C 1.659 177.009 175.328 0.037 0.000 1.082 1159 H CA 1.757 57.830 56.048 0.042 0.000 1.308 1159 H CB -0.397 29.389 29.762 0.040 0.000 1.375 1159 H HN 0.152 nan 8.280 nan 0.000 0.495 1160 L N 0.168 121.408 121.223 0.028 0.000 2.079 1160 L HA -0.048 4.291 4.340 -0.003 0.000 0.210 1160 L C 2.795 179.512 176.870 -0.256 0.000 1.081 1160 L CA 1.847 56.671 54.840 -0.027 0.000 0.752 1160 L CB -1.448 40.786 42.059 0.292 0.000 0.896 1160 L HN 0.544 nan 8.230 nan 0.000 0.433 1161 G N -0.991 107.623 108.800 -0.311 0.000 2.422 1161 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.218 1161 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.218 1161 G C 1.524 176.203 174.900 -0.368 0.000 1.146 1161 G CA 0.975 45.676 45.100 -0.664 0.000 0.769 1161 G HN 0.509 nan 8.290 nan 0.000 0.547 1162 N N -0.042 118.528 118.700 -0.216 0.000 2.171 1162 N HA 0.042 4.781 4.740 -0.003 0.000 0.184 1162 N C 2.163 177.558 175.510 -0.192 0.000 1.021 1162 N CA 0.418 53.370 53.050 -0.163 0.000 0.854 1162 N CB -0.142 38.288 38.487 -0.096 0.000 0.994 1162 N HN 0.204 nan 8.380 nan 0.000 0.426 1163 L N 0.535 121.604 121.223 -0.256 0.000 2.191 1163 L HA -0.126 4.213 4.340 -0.003 0.000 0.212 1163 L C 2.191 178.968 176.870 -0.154 0.000 1.103 1163 L CA 0.532 55.246 54.840 -0.210 0.000 0.769 1163 L CB -0.258 41.652 42.059 -0.248 0.000 0.908 1163 L HN 0.259 nan 8.230 nan 0.000 0.438 1164 L N -0.198 120.901 121.223 -0.205 0.000 2.072 1164 L HA -0.180 4.159 4.340 -0.003 0.000 0.205 1164 L C 2.553 179.327 176.870 -0.160 0.000 1.079 1164 L CA 1.596 56.323 54.840 -0.189 0.000 0.752 1164 L CB -0.541 41.325 42.059 -0.322 0.000 0.906 1164 L HN 0.228 nan 8.230 nan 0.000 0.436 1165 Q N -0.897 118.798 119.800 -0.175 0.000 2.119 1165 Q HA -0.174 4.165 4.340 -0.003 0.000 0.201 1165 Q C 2.092 178.031 176.000 -0.101 0.000 0.972 1165 Q CA 1.544 57.270 55.803 -0.127 0.000 0.847 1165 Q CB -0.102 28.566 28.738 -0.118 0.000 0.903 1165 Q HN 0.620 nan 8.270 nan 0.000 0.433 1166 A N 1.033 123.791 122.820 -0.103 0.000 1.855 1166 A HA -0.250 4.069 4.320 -0.003 0.000 0.215 1166 A C 1.815 179.346 177.584 -0.089 0.000 1.191 1166 A CA 1.740 53.722 52.037 -0.092 0.000 0.613 1166 A CB -1.028 17.920 19.000 -0.087 0.000 0.829 1166 A HN 0.582 nan 8.150 nan 0.000 0.442 1167 N N 0.156 118.812 118.700 -0.073 0.000 2.094 1167 N HA -0.145 4.594 4.740 -0.003 0.000 0.191 1167 N C 1.718 177.193 175.510 -0.058 0.000 1.023 1167 N CA 2.162 55.185 53.050 -0.044 0.000 0.857 1167 N CB -0.325 38.156 38.487 -0.010 0.000 1.013 1167 N HN 0.385 nan 8.380 nan 0.000 0.426 1168 A N 0.143 122.923 122.820 -0.067 0.000 1.877 1168 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 1168 A C 2.126 179.667 177.584 -0.073 0.000 1.186 1168 A CA 1.584 53.583 52.037 -0.064 0.000 0.620 1168 A CB -0.756 18.202 19.000 -0.070 0.000 0.822 1168 A HN 0.528 nan 8.150 nan 0.000 0.443 1169 Q N -0.734 119.020 119.800 -0.077 0.000 2.050 1169 Q HA -0.254 4.084 4.340 -0.003 0.000 0.202 1169 Q C 2.342 178.287 176.000 -0.092 0.000 0.980 1169 Q CA 1.800 57.571 55.803 -0.054 0.000 0.840 1169 Q CB -0.244 28.454 28.738 -0.068 0.000 0.898 1169 Q HN 0.776 nan 8.270 nan 0.000 0.424 1170 Q N 0.526 120.198 119.800 -0.213 0.000 2.061 1170 Q HA -0.206 4.133 4.340 -0.003 0.000 0.204 1170 Q C 1.639 177.243 176.000 -0.659 0.000 0.984 1170 Q CA 1.538 57.072 55.803 -0.449 0.000 0.846 1170 Q CB -0.009 28.541 28.738 -0.313 0.000 0.902 1170 Q HN 0.337 nan 8.270 nan 0.000 0.421 1171 D N -0.085 120.134 120.400 -0.302 0.000 2.123 1171 D HA -0.133 4.506 4.640 -0.003 0.000 0.196 1171 D C 1.813 178.076 176.300 -0.061 0.000 0.992 1171 D CA 1.050 54.973 54.000 -0.128 0.000 0.833 1171 D CB -0.047 40.763 40.800 0.016 0.000 0.954 1171 D HN 0.140 nan 8.370 nan 0.000 0.455 1172 R N -0.654 119.804 120.500 -0.071 0.000 2.081 1172 R HA -0.121 4.218 4.340 -0.003 0.000 0.235 1172 R C 2.152 178.389 176.300 -0.105 0.000 1.131 1172 R CA 1.131 57.184 56.100 -0.078 0.000 0.960 1172 R CB -0.307 29.918 30.300 -0.125 0.000 0.856 1172 R HN 0.376 nan 8.270 nan 0.000 0.436 1173 H N -0.898 118.009 119.070 -0.273 0.000 2.326 1173 H HA -0.058 4.497 4.556 -0.003 0.000 0.301 1173 H C 1.861 176.971 175.328 -0.364 0.000 1.081 1173 H CA 1.856 57.661 56.048 -0.405 0.000 1.334 1173 H CB -0.317 29.161 29.762 -0.473 0.000 1.385 1173 H HN 0.413 nan 8.280 nan 0.000 0.504 1174 H N -1.203 117.836 119.070 -0.050 0.000 2.352 1174 H HA -0.179 4.376 4.556 -0.003 0.000 0.299 1174 H C 2.143 177.596 175.328 0.209 0.000 1.097 1174 H CA 1.192 57.252 56.048 0.020 0.000 1.311 1174 H CB 0.106 29.687 29.762 -0.301 0.000 1.377 1174 H HN 0.392 nan 8.280 nan 0.000 0.504 1175 H N 0.008 119.194 119.070 0.194 0.000 2.389 1175 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 1175 H C 2.034 177.462 175.328 0.167 0.000 1.081 1175 H CA 1.730 57.887 56.048 0.183 0.000 1.345 1175 H CB -0.016 29.817 29.762 0.118 0.000 1.393 1175 H HN 0.440 nan 8.280 nan 0.000 0.520 1176 H N -0.651 118.530 119.070 0.184 0.000 2.502 1176 H HA -0.003 4.551 4.556 -0.003 0.000 0.283 1176 H C 1.653 177.103 175.328 0.203 0.000 1.015 1176 H CA 1.482 57.603 56.048 0.122 0.000 1.298 1176 H CB -0.031 29.705 29.762 -0.043 0.000 1.411 1176 H HN 0.508 nan 8.280 nan 0.000 0.556 1177 H N -2.084 116.984 119.070 -0.003 0.000 2.595 1177 H HA 0.160 4.715 4.556 -0.002 0.000 0.265 1177 H C 0.066 175.078 175.328 -0.528 0.000 0.953 1177 H CA 0.024 55.913 56.048 -0.266 0.000 1.197 1177 H CB 0.629 30.282 29.762 -0.182 0.000 1.438 1177 H HN 0.397 nan 8.280 nan 0.000 0.531 1178 H N 0.000 119.148 119.070 0.130 0.000 2.539 1178 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 1178 H CA 0.000 56.086 56.048 0.063 0.000 1.023 1178 H CB 0.000 29.817 29.762 0.091 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496