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 3cjf_1_A DATA FIRST_RESID 815 DATA SEQUENCE CERLPYDASK WEFPRDRLNL GKPLGRGAFG QVIEADAFGI DKTATXRTVA DATA SEQUENCE VKMLKEGATH SEHRALMSEL KILIHIGHHL NVVNLLGACT KPGGPLMVIV DATA SEQUENCE EFCKFGNLST YLRSKRNEFV PYKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX KDFLTLEHLI XYSFQVAKGM DATA SEQUENCE EFLASRKXIH RDLAARNILL SEKNVVKIXD XXLARDIYKX XXXXXXXXXX DATA SEQUENCE XPLKWMAPET IFDRVYTIQS DVWSFGVLLW EIFSLGASPY PGVKIDEEFX DATA SEQUENCE RRLKEGTRMR APDYTTPEMY QTMLDCWHGE PSQRPTFSEL VEHLGNLLQA DATA SEQUENCE NA 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 815 C HA 0.000 nan 4.460 nan 0.000 0.325 815 C C 0.000 174.962 174.990 -0.047 0.000 1.270 815 C CA 0.000 58.980 59.018 -0.064 0.000 1.963 815 C CB 0.000 27.689 27.740 -0.085 0.000 2.134 816 E N 1.069 121.246 120.200 -0.038 0.000 1.865 816 E HA 0.652 5.003 4.350 0.000 0.000 0.269 816 E C 0.524 177.128 176.600 0.007 0.000 1.177 816 E CA 0.678 57.067 56.400 -0.018 0.000 0.932 816 E CB -0.016 29.670 29.700 -0.022 0.000 1.066 816 E HN 0.622 nan 8.360 nan 0.000 0.405 817 R N 1.079 121.589 120.500 0.015 0.000 1.620 817 R HA -0.018 4.322 4.340 0.000 0.000 0.033 817 R C -0.134 176.181 176.300 0.025 0.000 0.788 817 R CA -0.105 56.007 56.100 0.020 0.000 3.210 817 R CB -0.698 29.606 30.300 0.006 0.000 0.770 817 R HN 0.520 nan 8.270 nan 0.000 0.569 818 L N 4.338 125.571 121.223 0.016 0.000 2.473 818 L HA 0.300 4.640 4.340 0.000 0.000 0.268 818 L C -1.915 175.000 176.870 0.074 0.000 1.215 818 L CA -1.496 53.367 54.840 0.039 0.000 0.823 818 L CB 0.285 42.357 42.059 0.021 0.000 1.099 818 L HN 0.094 nan 8.230 nan 0.000 0.483 819 P HA 0.116 nan 4.420 nan 0.000 0.281 819 P C -1.729 175.689 177.300 0.197 0.000 1.264 819 P CA -0.340 62.837 63.100 0.129 0.000 0.824 819 P CB 0.951 32.714 31.700 0.105 0.000 1.092 820 Y N 0.743 121.089 120.300 0.076 0.000 2.426 820 Y HA 0.297 4.853 4.550 0.010 0.000 0.325 820 Y C -0.561 175.429 175.900 0.150 0.000 0.989 820 Y CA -0.940 57.221 58.100 0.101 0.000 1.284 820 Y CB 0.548 39.049 38.460 0.068 0.000 1.104 820 Y HN 0.197 nan 8.280 nan 0.000 0.481 821 D N 5.006 125.264 120.400 -0.236 0.000 2.402 821 D HA 0.228 4.868 4.640 0.000 0.000 0.235 821 D C 0.922 176.956 176.300 -0.443 0.000 1.226 821 D CA 0.582 54.461 54.000 -0.203 0.000 0.918 821 D CB 1.195 41.974 40.800 -0.036 0.000 1.043 821 D HN 0.774 nan 8.370 nan 0.000 0.506 822 A N 3.141 125.719 122.820 -0.404 0.000 1.933 822 A HA -0.161 4.160 4.320 0.000 0.000 0.218 822 A C 2.232 179.761 177.584 -0.091 0.000 1.175 822 A CA 1.525 53.425 52.037 -0.230 0.000 0.628 822 A CB -0.379 18.659 19.000 0.063 0.000 0.814 822 A HN 0.543 nan 8.150 nan 0.000 0.444 823 S N -0.444 115.199 115.700 -0.096 0.000 2.365 823 S HA -0.246 4.225 4.470 0.000 0.000 0.225 823 S C 2.133 176.646 174.600 -0.145 0.000 1.039 823 S CA 2.127 60.275 58.200 -0.087 0.000 1.033 823 S CB -0.289 62.862 63.200 -0.082 0.000 0.887 823 S HN 0.655 nan 8.310 nan 0.000 0.447 824 K N -1.478 118.773 120.400 -0.249 0.000 2.103 824 K HA -0.058 4.262 4.320 0.000 0.000 0.204 824 K C 1.575 177.842 176.600 -0.555 0.000 1.052 824 K CA 1.414 57.410 56.287 -0.485 0.000 0.945 824 K CB -0.154 31.932 32.500 -0.690 0.000 0.722 824 K HN 0.556 nan 8.250 nan 0.000 0.443 825 W N 0.645 121.893 121.300 -0.086 0.000 2.842 825 W HA 0.197 4.854 4.660 -0.005 0.000 0.267 825 W C 0.074 176.684 176.519 0.150 0.000 1.219 825 W CA -0.779 56.578 57.345 0.019 0.000 1.458 825 W CB 0.411 29.877 29.460 0.009 0.000 1.006 825 W HN -0.056 nan 8.180 nan 0.000 0.603 826 E N 1.366 121.763 120.200 0.328 0.000 2.417 826 E HA 0.055 4.405 4.350 0.000 0.000 0.261 826 E C -1.146 175.639 176.600 0.308 0.000 1.000 826 E CA 0.032 56.640 56.400 0.346 0.000 0.919 826 E CB 0.070 29.923 29.700 0.254 0.000 0.955 826 E HN -0.084 nan 8.360 nan 0.000 0.455 827 F N 6.061 126.101 119.950 0.151 0.000 2.495 827 F HA 0.505 5.030 4.527 -0.002 0.000 0.327 827 F C -2.198 173.654 175.800 0.087 0.000 1.103 827 F CA -2.774 55.287 58.000 0.102 0.000 0.949 827 F CB 1.473 40.535 39.000 0.104 0.000 1.142 827 F HN 0.400 nan 8.300 nan 0.000 0.457 828 P HA 0.252 nan 4.420 nan 0.000 0.271 828 P C 0.146 177.319 177.300 -0.211 0.000 1.220 828 P CA -0.050 62.856 63.100 -0.323 0.000 0.768 828 P CB 0.775 32.258 31.700 -0.362 0.000 0.848 829 R N 2.063 122.545 120.500 -0.030 0.000 2.120 829 R HA -0.134 4.207 4.340 0.000 0.000 0.234 829 R C 1.114 177.428 176.300 0.024 0.000 1.123 829 R CA 1.702 57.828 56.100 0.043 0.000 0.975 829 R CB -0.441 29.885 30.300 0.044 0.000 0.866 829 R HN 0.620 nan 8.270 nan 0.000 0.446 830 D N -0.182 120.205 120.400 -0.022 0.000 2.378 830 D HA -0.113 4.527 4.640 0.000 0.000 0.227 830 D C 0.927 177.227 176.300 -0.000 0.000 1.012 830 D CA 0.619 54.612 54.000 -0.011 0.000 0.905 830 D CB -0.051 40.736 40.800 -0.022 0.000 0.895 830 D HN 0.090 nan 8.370 nan 0.000 0.532 831 R N -0.928 119.566 120.500 -0.010 0.000 2.509 831 R HA 0.308 4.648 4.340 0.000 0.000 0.300 831 R C -0.559 175.938 176.300 0.329 0.000 0.985 831 R CA -0.538 55.628 56.100 0.111 0.000 1.092 831 R CB 0.494 30.766 30.300 -0.047 0.000 1.237 831 R HN 0.053 nan 8.270 nan 0.000 0.546 832 L N 1.321 122.697 121.223 0.256 0.000 2.287 832 L HA 0.368 4.708 4.340 0.000 0.000 0.287 832 L C -0.932 176.006 176.870 0.113 0.000 1.022 832 L CA -0.685 54.292 54.840 0.228 0.000 0.814 832 L CB 1.367 43.562 42.059 0.227 0.000 1.217 832 L HN -0.081 nan 8.230 nan 0.000 0.420 833 N N 5.111 123.860 118.700 0.081 0.000 2.476 833 N HA 0.368 5.108 4.740 0.000 0.000 0.257 833 N C -1.255 174.262 175.510 0.011 0.000 0.970 833 N CA -0.356 52.716 53.050 0.037 0.000 0.938 833 N CB 0.795 39.298 38.487 0.026 0.000 1.144 833 N HN 0.549 nan 8.380 nan 0.000 0.500 834 L N 2.266 123.491 121.223 0.005 0.000 2.349 834 L HA 0.491 4.831 4.340 0.000 0.000 0.275 834 L C 1.399 178.251 176.870 -0.030 0.000 1.115 834 L CA -0.406 54.425 54.840 -0.014 0.000 0.820 834 L CB 1.062 43.119 42.059 -0.005 0.000 1.135 834 L HN 0.616 nan 8.230 nan 0.000 0.445 835 G N 2.627 111.394 108.800 -0.055 0.000 3.247 835 G HA2 0.311 4.271 3.960 0.000 0.000 0.163 835 G HA3 0.311 4.271 3.960 0.000 0.000 0.163 835 G C -0.786 174.080 174.900 -0.057 0.000 1.206 835 G CA -0.566 44.497 45.100 -0.063 0.000 0.918 835 G HN 0.600 nan 8.290 nan 0.000 0.625 836 K N 1.102 121.462 120.400 -0.067 0.000 2.270 836 K HA 0.415 4.736 4.320 0.000 0.000 0.276 836 K C -2.766 173.811 176.600 -0.038 0.000 1.023 836 K CA -1.331 54.930 56.287 -0.042 0.000 0.955 836 K CB 1.439 33.921 32.500 -0.031 0.000 0.975 836 K HN 0.035 nan 8.250 nan 0.000 0.471 837 P HA 0.060 nan 4.420 nan 0.000 0.271 837 P C -0.107 177.198 177.300 0.008 0.000 1.216 837 P CA -0.273 62.823 63.100 -0.007 0.000 0.776 837 P CB 0.645 32.344 31.700 -0.002 0.000 0.881 838 L N 0.890 122.124 121.223 0.020 0.000 2.425 838 L HA 0.419 4.759 4.340 0.000 0.000 0.215 838 L C 1.210 178.101 176.870 0.034 0.000 1.065 838 L CA 0.548 55.416 54.840 0.046 0.000 0.842 838 L CB -0.128 41.981 42.059 0.084 0.000 1.033 838 L HN 0.543 nan 8.230 nan 0.000 0.474 839 G N -0.642 108.171 108.800 0.021 0.000 2.632 839 G HA2 0.688 4.649 3.960 0.000 0.000 0.292 839 G HA3 0.688 4.649 3.960 0.000 0.000 0.292 839 G C -1.710 173.194 174.900 0.006 0.000 1.465 839 G CA -0.177 44.931 45.100 0.013 0.000 0.824 839 G HN 0.050 nan 8.290 nan 0.000 0.509 840 R N -1.209 119.293 120.500 0.003 0.000 2.740 840 R HA 1.001 5.342 4.340 0.000 0.000 0.273 840 R C -0.013 176.285 176.300 -0.003 0.000 0.998 840 R CA -0.045 56.055 56.100 -0.001 0.000 0.900 840 R CB 1.702 32.002 30.300 0.000 0.000 1.223 840 R HN 2.546 nan 8.270 nan 0.000 0.466 841 G N -1.332 107.464 108.800 -0.006 0.000 2.601 841 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 841 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 841 G C 0.573 175.467 174.900 -0.009 0.000 1.456 841 G CA 0.297 45.392 45.100 -0.008 0.000 0.804 841 G HN 1.627 nan 8.290 nan 0.000 0.499 842 A N -0.997 121.817 122.820 -0.009 0.000 2.285 842 A HA 0.346 4.666 4.320 0.000 0.000 0.214 842 A C 1.969 179.546 177.584 -0.012 0.000 1.188 842 A CA 2.806 54.838 52.037 -0.008 0.000 0.707 842 A CB -0.933 18.063 19.000 -0.008 0.000 0.771 842 A HN 1.771 nan 8.150 nan 0.000 0.488 843 F N -1.257 118.683 119.950 -0.017 0.000 2.390 843 F HA 0.502 5.029 4.527 0.000 0.000 0.281 843 F C 1.321 177.109 175.800 -0.021 0.000 1.016 843 F CA 0.755 58.741 58.000 -0.023 0.000 1.286 843 F CB -0.715 38.265 39.000 -0.032 0.000 1.134 843 F HN 0.556 nan 8.300 nan 0.000 0.597 844 G N -1.365 107.423 108.800 -0.021 0.000 2.870 844 G HA2 0.515 4.475 3.960 0.000 0.000 0.299 844 G HA3 0.515 4.475 3.960 0.000 0.000 0.299 844 G C -1.719 173.174 174.900 -0.012 0.000 1.324 844 G CA -0.268 44.821 45.100 -0.019 0.000 0.808 844 G HN 0.538 nan 8.290 nan 0.000 0.535 845 Q N -0.417 119.377 119.800 -0.011 0.000 2.304 845 Q HA 0.584 4.924 4.340 0.000 0.000 0.270 845 Q C -1.570 174.426 176.000 -0.006 0.000 1.035 845 Q CA -0.577 55.222 55.803 -0.006 0.000 0.781 845 Q CB 2.546 31.282 28.738 -0.004 0.000 1.261 845 Q HN 0.366 nan 8.270 nan 0.000 0.444 846 V N 6.065 125.978 119.914 -0.002 0.000 2.370 846 V HA 0.521 4.642 4.120 0.000 0.000 0.283 846 V C -0.043 176.053 176.094 0.003 0.000 1.023 846 V CA -0.499 61.803 62.300 0.003 0.000 0.857 846 V CB 0.992 32.823 31.823 0.013 0.000 0.985 846 V HN 0.720 nan 8.190 nan 0.000 0.443 847 I N 0.789 121.355 120.570 -0.008 0.000 2.730 847 I HA 0.698 4.868 4.170 0.000 0.000 0.298 847 I C -0.335 175.741 176.117 -0.068 0.000 1.089 847 I CA -0.820 60.463 61.300 -0.028 0.000 1.041 847 I CB 2.198 40.181 38.000 -0.028 0.000 1.235 847 I HN 0.572 nan 8.210 nan 0.000 0.423 848 E N 3.360 123.483 120.200 -0.128 0.000 2.338 848 E HA 0.628 4.978 4.350 0.000 0.000 0.272 848 E C -0.813 175.666 176.600 -0.202 0.000 1.029 848 E CA -0.409 55.822 56.400 -0.282 0.000 0.872 848 E CB 1.219 30.677 29.700 -0.403 0.000 1.015 848 E HN 0.836 nan 8.360 nan 0.000 0.417 849 A N 4.140 126.837 122.820 -0.206 0.000 2.566 849 A HA 0.438 4.759 4.320 0.000 0.000 0.292 849 A C -1.519 175.998 177.584 -0.111 0.000 1.112 849 A CA -0.893 51.075 52.037 -0.115 0.000 0.707 849 A CB 1.584 20.554 19.000 -0.050 0.000 1.302 849 A HN 0.629 nan 8.150 nan 0.000 0.409 850 D N 1.030 121.404 120.400 -0.043 0.000 2.303 850 D HA 0.583 5.223 4.640 0.000 0.000 0.236 850 D C -0.378 175.963 176.300 0.069 0.000 1.068 850 D CA 0.353 54.352 54.000 -0.001 0.000 0.830 850 D CB 1.798 42.606 40.800 0.013 0.000 1.109 850 D HN 0.753 nan 8.370 nan 0.000 0.496 851 A N 2.534 125.398 122.820 0.073 0.000 2.318 851 A HA 0.529 4.849 4.320 0.000 0.000 0.317 851 A C -1.075 176.658 177.584 0.249 0.000 1.159 851 A CA -0.738 51.385 52.037 0.143 0.000 0.799 851 A CB 0.656 19.575 19.000 -0.135 0.000 1.194 851 A HN 0.440 nan 8.150 nan 0.000 0.479 852 F N 2.789 122.891 119.950 0.254 0.000 2.410 852 F HA 0.534 5.063 4.527 0.004 0.000 0.349 852 F C 1.105 177.082 175.800 0.296 0.000 1.117 852 F CA 0.425 58.539 58.000 0.190 0.000 1.104 852 F CB 1.284 40.357 39.000 0.122 0.000 1.122 852 F HN 1.233 nan 8.300 nan 0.000 0.483 853 G N 5.541 114.046 108.800 -0.492 0.000 2.143 853 G HA2 -0.354 3.606 3.960 0.000 0.000 0.248 853 G HA3 -0.354 3.606 3.960 0.000 0.000 0.248 853 G C 0.913 175.823 174.900 0.017 0.000 0.991 853 G CA 0.456 45.299 45.100 -0.428 0.000 0.689 853 G HN 0.843 nan 8.290 nan 0.000 0.522 854 I N 0.737 121.303 120.570 -0.008 0.000 2.546 854 I HA 0.008 4.178 4.170 0.000 0.000 0.255 854 I C 1.908 177.974 176.117 -0.086 0.000 1.163 854 I CA 1.828 63.039 61.300 -0.149 0.000 1.457 854 I CB 0.128 37.815 38.000 -0.521 0.000 1.092 854 I HN 0.293 nan 8.210 nan 0.000 0.434 855 D N -0.138 120.210 120.400 -0.087 0.000 2.427 855 D HA 0.015 4.655 4.640 0.000 0.000 0.224 855 D C 0.785 177.037 176.300 -0.079 0.000 1.157 855 D CA -0.097 53.857 54.000 -0.078 0.000 0.828 855 D CB -0.096 40.660 40.800 -0.073 0.000 0.974 855 D HN 0.319 nan 8.370 nan 0.000 0.498 856 K N -1.491 118.864 120.400 -0.075 0.000 3.587 856 K HA -0.178 4.142 4.320 0.000 0.000 0.294 856 K C 0.334 176.872 176.600 -0.104 0.000 1.279 856 K CA 1.521 57.759 56.287 -0.080 0.000 1.004 856 K CB -2.391 30.066 32.500 -0.072 0.000 1.276 856 K HN 0.539 nan 8.250 nan 0.000 0.459 857 T N -2.092 112.389 114.554 -0.122 0.000 2.927 857 T HA 0.648 4.999 4.350 0.000 0.000 0.281 857 T C 0.655 175.229 174.700 -0.211 0.000 0.998 857 T CA -0.439 61.590 62.100 -0.119 0.000 1.019 857 T CB 1.890 70.711 68.868 -0.078 0.000 1.061 857 T HN 0.265 nan 8.240 nan 0.000 0.518 858 A N 2.107 124.840 122.820 -0.144 0.000 2.958 858 A HA 0.480 4.800 4.320 0.000 0.000 0.247 858 A C 0.995 178.585 177.584 0.009 0.000 1.679 858 A CA -0.297 51.664 52.037 -0.126 0.000 1.345 858 A CB -1.713 17.338 19.000 0.085 0.000 1.013 858 A HN 1.079 nan 8.150 nan 0.000 0.641 862 T N 2.422 116.972 114.554 -0.007 0.000 2.817 862 T HA 0.465 4.816 4.350 0.000 0.000 0.293 862 T C 0.003 174.678 174.700 -0.043 0.000 0.964 862 T CA -0.498 61.555 62.100 -0.077 0.000 1.085 862 T CB 0.934 69.733 68.868 -0.116 0.000 0.921 862 T HN 0.360 nan 8.240 nan 0.000 0.502 863 V N -0.262 119.583 119.914 -0.116 0.000 3.160 863 V HA 1.023 5.143 4.120 0.000 0.000 0.310 863 V C -0.693 175.353 176.094 -0.080 0.000 1.181 863 V CA -1.657 60.621 62.300 -0.036 0.000 1.047 863 V CB 1.664 33.445 31.823 -0.070 0.000 1.068 863 V HN 0.976 nan 8.190 nan 0.000 0.441 864 A N 1.058 123.898 122.820 0.035 0.000 2.318 864 A HA 0.878 5.199 4.320 0.000 0.000 0.324 864 A C -0.727 176.861 177.584 0.007 0.000 1.170 864 A CA -0.656 51.407 52.037 0.043 0.000 0.810 864 A CB 1.392 20.491 19.000 0.165 0.000 1.198 864 A HN 1.388 nan 8.150 nan 0.000 0.484 865 V N 2.397 122.306 119.914 -0.009 0.000 2.487 865 V HA 0.460 4.580 4.120 0.000 0.000 0.298 865 V C -0.182 175.908 176.094 -0.007 0.000 1.028 865 V CA -0.756 61.539 62.300 -0.009 0.000 0.860 865 V CB 1.674 33.492 31.823 -0.008 0.000 0.991 865 V HN 0.935 nan 8.190 nan 0.000 0.427 866 K N 6.454 126.847 120.400 -0.012 0.000 2.240 866 K HA 0.771 5.091 4.320 0.000 0.000 0.271 866 K C -0.571 176.016 176.600 -0.022 0.000 1.018 866 K CA -0.335 55.941 56.287 -0.019 0.000 0.874 866 K CB 1.033 33.514 32.500 -0.031 0.000 1.098 866 K HN 0.792 nan 8.250 nan 0.000 0.458 867 M N 3.631 123.221 119.600 -0.016 0.000 2.591 867 M HA 0.418 4.898 4.480 0.000 0.000 0.306 867 M C -0.890 175.402 176.300 -0.012 0.000 1.190 867 M CA -1.066 54.227 55.300 -0.012 0.000 0.889 867 M CB 1.435 34.035 32.600 0.001 0.000 1.728 867 M HN 0.403 nan 8.290 nan 0.000 0.458 868 L N 1.349 122.568 121.223 -0.007 0.000 2.341 868 L HA 0.233 4.573 4.340 0.000 0.000 0.185 868 L C 0.475 177.349 176.870 0.007 0.000 1.091 868 L CA 0.186 55.026 54.840 0.000 0.000 0.899 868 L CB 0.247 42.321 42.059 0.025 0.000 1.357 868 L HN 0.724 nan 8.230 nan 0.000 0.535 869 K N -0.393 120.015 120.400 0.013 0.000 2.210 869 K HA 0.179 4.499 4.320 0.000 0.000 0.236 869 K C -0.784 175.825 176.600 0.015 0.000 1.016 869 K CA -0.483 55.811 56.287 0.011 0.000 0.913 869 K CB 0.799 33.303 32.500 0.008 0.000 1.141 869 K HN 0.155 nan 8.250 nan 0.000 0.462 870 E N 0.755 120.961 120.200 0.011 0.000 1.909 870 E HA 0.241 4.592 4.350 0.000 0.000 0.253 870 E C 0.235 176.843 176.600 0.012 0.000 1.268 870 E CA 0.993 57.400 56.400 0.011 0.000 0.999 870 E CB -0.439 29.266 29.700 0.007 0.000 1.072 870 E HN 0.720 nan 8.360 nan 0.000 0.428 871 G N 0.849 109.658 108.800 0.016 0.000 1.894 871 G HA2 0.105 4.065 3.960 0.000 0.000 0.076 871 G HA3 0.105 4.065 3.960 0.000 0.000 0.076 871 G C 0.331 175.244 174.900 0.022 0.000 0.954 871 G CA 0.236 45.345 45.100 0.015 0.000 1.214 871 G HN 0.568 nan 8.290 nan 0.000 0.409 872 A N -1.320 121.515 122.820 0.025 0.000 1.949 872 A HA 0.708 5.028 4.320 0.000 0.000 0.200 872 A C 1.194 178.812 177.584 0.058 0.000 2.254 872 A CA 1.648 53.704 52.037 0.031 0.000 1.206 872 A CB -0.674 18.336 19.000 0.015 0.000 1.110 872 A HN 1.985 nan 8.150 nan 0.000 0.628 873 T N 1.146 115.730 114.554 0.051 0.000 1.998 873 T HA -0.191 4.159 4.350 0.000 0.000 0.387 873 T C 0.864 175.634 174.700 0.117 0.000 1.005 873 T CA 1.669 63.809 62.100 0.068 0.000 2.039 873 T CB -0.239 68.654 68.868 0.043 0.000 1.272 873 T HN 0.674 nan 8.240 nan 0.000 0.392 874 H N 2.632 121.714 119.070 0.021 0.000 2.321 874 H HA -0.032 4.524 4.556 0.000 0.000 0.300 874 H C 2.405 177.770 175.328 0.061 0.000 1.087 874 H CA 2.496 58.565 56.048 0.034 0.000 1.319 874 H CB -0.371 29.394 29.762 0.006 0.000 1.379 874 H HN 0.522 nan 8.280 nan 0.000 0.501 875 S N -0.137 115.523 115.700 -0.066 0.000 2.359 875 S HA -0.227 4.244 4.470 0.000 0.000 0.222 875 S C 2.019 176.554 174.600 -0.108 0.000 1.038 875 S CA 1.886 60.009 58.200 -0.128 0.000 1.051 875 S CB -0.282 62.893 63.200 -0.042 0.000 0.944 875 S HN 0.670 nan 8.310 nan 0.000 0.433 876 E N -0.401 119.775 120.200 -0.039 0.000 2.160 876 E HA -0.196 4.154 4.350 0.000 0.000 0.195 876 E C 2.110 178.688 176.600 -0.038 0.000 0.991 876 E CA 1.247 57.627 56.400 -0.033 0.000 0.810 876 E CB -0.250 29.447 29.700 -0.004 0.000 0.742 876 E HN 0.618 nan 8.360 nan 0.000 0.466 877 H N 0.675 119.692 119.070 -0.088 0.000 2.326 877 H HA 0.002 4.558 4.556 0.001 0.000 0.301 877 H C 2.208 177.460 175.328 -0.126 0.000 1.081 877 H CA 1.486 57.487 56.048 -0.078 0.000 1.334 877 H CB 0.228 29.981 29.762 -0.015 0.000 1.385 877 H HN 0.002 nan 8.280 nan 0.000 0.504 878 R N 0.168 120.579 120.500 -0.148 0.000 2.075 878 R HA -0.082 4.259 4.340 0.000 0.000 0.232 878 R C 2.596 178.787 176.300 -0.181 0.000 1.126 878 R CA 1.238 57.222 56.100 -0.194 0.000 0.963 878 R CB -0.216 29.905 30.300 -0.299 0.000 0.858 878 R HN 0.327 nan 8.270 nan 0.000 0.435 879 A N 0.958 123.681 122.820 -0.162 0.000 1.859 879 A HA -0.224 4.097 4.320 0.000 0.000 0.217 879 A C 2.002 179.494 177.584 -0.153 0.000 1.198 879 A CA 1.555 53.510 52.037 -0.136 0.000 0.629 879 A CB -0.820 18.115 19.000 -0.108 0.000 0.830 879 A HN 0.347 nan 8.150 nan 0.000 0.446 880 L N -1.641 119.474 121.223 -0.180 0.000 2.083 880 L HA -0.111 4.229 4.340 0.000 0.000 0.209 880 L C 2.414 179.148 176.870 -0.227 0.000 1.083 880 L CA 2.529 57.255 54.840 -0.190 0.000 0.752 880 L CB -0.555 41.386 42.059 -0.197 0.000 0.899 880 L HN 0.430 nan 8.230 nan 0.000 0.433 881 M N -1.283 118.141 119.600 -0.293 0.000 2.132 881 M HA -0.140 4.341 4.480 0.000 0.000 0.263 881 M C 2.345 178.536 176.300 -0.182 0.000 1.065 881 M CA 1.693 56.826 55.300 -0.278 0.000 1.122 881 M CB -0.450 31.967 32.600 -0.305 0.000 1.365 881 M HN 0.236 nan 8.290 nan 0.000 0.411 882 S N -0.140 115.469 115.700 -0.151 0.000 2.368 882 S HA -0.196 4.275 4.470 0.000 0.000 0.225 882 S C 1.824 176.354 174.600 -0.115 0.000 1.030 882 S CA 1.542 59.672 58.200 -0.116 0.000 0.999 882 S CB -0.432 62.704 63.200 -0.107 0.000 0.844 882 S HN 0.652 nan 8.310 nan 0.000 0.459 883 E N 0.914 121.039 120.200 -0.125 0.000 2.058 883 E HA -0.212 4.138 4.350 0.000 0.000 0.194 883 E C 2.071 178.597 176.600 -0.123 0.000 0.997 883 E CA 1.171 57.501 56.400 -0.117 0.000 0.801 883 E CB -0.257 29.373 29.700 -0.116 0.000 0.746 883 E HN 0.306 nan 8.360 nan 0.000 0.450 884 L N 1.427 122.563 121.223 -0.145 0.000 1.990 884 L HA -0.215 4.125 4.340 0.000 0.000 0.213 884 L C 2.012 178.792 176.870 -0.150 0.000 1.072 884 L CA 2.078 56.819 54.840 -0.165 0.000 0.755 884 L CB -0.452 41.488 42.059 -0.200 0.000 0.889 884 L HN 0.043 nan 8.230 nan 0.000 0.432 885 K N -0.897 119.441 120.400 -0.103 0.000 2.097 885 K HA -0.101 4.219 4.320 0.000 0.000 0.205 885 K C 2.046 178.626 176.600 -0.033 0.000 1.050 885 K CA 1.209 57.468 56.287 -0.047 0.000 0.938 885 K CB -0.162 32.325 32.500 -0.022 0.000 0.718 885 K HN 0.274 nan 8.250 nan 0.000 0.442 886 I N 1.491 122.026 120.570 -0.058 0.000 2.179 886 I HA -0.266 3.905 4.170 0.000 0.000 0.242 886 I C 2.268 178.385 176.117 0.000 0.000 1.088 886 I CA 1.517 62.797 61.300 -0.033 0.000 1.357 886 I CB -0.914 37.045 38.000 -0.069 0.000 1.051 886 I HN 0.193 nan 8.210 nan 0.000 0.409 887 L N 0.210 121.396 121.223 -0.062 0.000 2.042 887 L HA -0.235 4.106 4.340 0.000 0.000 0.210 887 L C 2.609 179.417 176.870 -0.102 0.000 1.076 887 L CA 1.401 56.196 54.840 -0.076 0.000 0.749 887 L CB -0.430 41.551 42.059 -0.130 0.000 0.893 887 L HN 0.159 nan 8.230 nan 0.000 0.432 888 I N -1.098 119.353 120.570 -0.197 0.000 2.179 888 I HA -0.360 3.810 4.170 0.000 0.000 0.242 888 I C 2.717 178.859 176.117 0.041 0.000 1.088 888 I CA 1.376 62.550 61.300 -0.210 0.000 1.357 888 I CB -0.580 37.262 38.000 -0.264 0.000 1.051 888 I HN 0.381 nan 8.210 nan 0.000 0.409 889 H N 1.395 120.453 119.070 -0.019 0.000 2.387 889 H HA -0.132 4.430 4.556 0.010 0.000 0.299 889 H C 2.302 177.650 175.328 0.032 0.000 1.090 889 H CA 1.762 57.821 56.048 0.017 0.000 1.332 889 H CB 0.060 29.818 29.762 -0.007 0.000 1.386 889 H HN 0.303 nan 8.280 nan 0.000 0.516 890 I N 0.314 120.944 120.570 0.099 0.000 2.252 890 I HA -0.101 4.069 4.170 0.000 0.000 0.245 890 I C 1.567 177.777 176.117 0.155 0.000 1.102 890 I CA 0.995 62.334 61.300 0.066 0.000 1.385 890 I CB -0.365 37.700 38.000 0.107 0.000 1.064 890 I HN 0.520 nan 8.210 nan 0.000 0.414 891 G N 0.154 109.079 108.800 0.208 0.000 2.698 891 G HA2 -0.246 3.714 3.960 0.000 0.000 0.225 891 G HA3 -0.246 3.714 3.960 0.000 0.000 0.225 891 G C -0.385 174.731 174.900 0.361 0.000 1.345 891 G CA -0.211 45.071 45.100 0.304 0.000 0.871 891 G HN 0.492 nan 8.290 nan 0.000 0.540 892 H N 0.930 120.105 119.070 0.176 0.000 2.467 892 H HA 0.703 5.258 4.556 -0.001 0.000 0.331 892 H C -0.746 174.390 175.328 -0.321 0.000 1.120 892 H CA 0.086 56.130 56.048 -0.006 0.000 1.270 892 H CB 1.378 31.148 29.762 0.013 0.000 1.466 892 H HN 0.825 nan 8.280 nan 0.000 0.504 893 H N 4.708 122.969 119.070 -1.348 0.000 3.046 893 H HA 0.010 4.565 4.556 -0.002 0.000 0.363 893 H C 0.064 174.789 175.328 -1.005 0.000 1.203 893 H CA -0.588 54.661 56.048 -1.332 0.000 1.169 893 H CB 1.839 30.546 29.762 -1.760 0.000 1.851 893 H HN 0.589 nan 8.280 nan 0.000 0.546 894 L N 3.818 124.485 121.223 -0.927 0.000 2.187 894 L HA -0.099 4.242 4.340 0.000 0.000 0.213 894 L C 0.276 177.043 176.870 -0.172 0.000 1.100 894 L CA 2.032 56.626 54.840 -0.409 0.000 0.765 894 L CB -0.365 41.505 42.059 -0.314 0.000 0.904 894 L HN 0.578 nan 8.230 nan 0.000 0.437 895 N N -1.478 117.232 118.700 0.017 0.000 2.275 895 N HA 0.211 4.951 4.740 0.000 0.000 0.236 895 N C -0.822 174.687 175.510 -0.002 0.000 1.154 895 N CA 0.148 53.227 53.050 0.047 0.000 0.866 895 N CB 0.892 39.434 38.487 0.091 0.000 1.093 895 N HN 0.251 nan 8.380 nan 0.000 0.515 896 V N -3.295 116.591 119.914 -0.048 0.000 3.074 896 V HA 0.554 4.674 4.120 0.000 0.000 0.314 896 V C 0.224 176.294 176.094 -0.040 0.000 1.117 896 V CA -1.019 61.262 62.300 -0.032 0.000 1.014 896 V CB 1.648 33.473 31.823 0.003 0.000 1.057 896 V HN -0.291 nan 8.190 nan 0.000 0.438 897 V N 3.622 123.529 119.914 -0.011 0.000 2.421 897 V HA 0.215 4.335 4.120 0.000 0.000 0.271 897 V C 0.413 176.509 176.094 0.004 0.000 1.031 897 V CA -0.051 62.245 62.300 -0.007 0.000 1.032 897 V CB -0.507 31.316 31.823 -0.000 0.000 1.009 897 V HN 0.892 nan 8.190 nan 0.000 0.477 898 N N 3.594 122.303 118.700 0.015 0.000 2.518 898 N HA 0.284 5.024 4.740 0.000 0.000 0.283 898 N C -0.306 175.243 175.510 0.064 0.000 1.119 898 N CA -0.628 52.456 53.050 0.056 0.000 0.983 898 N CB 1.895 40.460 38.487 0.130 0.000 1.139 898 N HN 0.516 nan 8.380 nan 0.000 0.465 899 L N 2.444 123.697 121.223 0.050 0.000 2.455 899 L HA 0.053 4.393 4.340 0.000 0.000 0.272 899 L C 0.780 177.759 176.870 0.182 0.000 1.174 899 L CA 0.621 55.471 54.840 0.017 0.000 0.869 899 L CB 0.203 42.142 42.059 -0.201 0.000 1.130 899 L HN 0.567 nan 8.230 nan 0.000 0.474 900 L N 4.235 125.554 121.223 0.160 0.000 2.609 900 L HA 0.518 4.858 4.340 0.000 0.000 0.230 900 L C 0.903 177.940 176.870 0.277 0.000 1.064 900 L CA 0.370 55.324 54.840 0.191 0.000 0.873 900 L CB 0.143 42.213 42.059 0.020 0.000 1.139 900 L HN 0.834 nan 8.230 nan 0.000 0.490 901 G N -0.473 108.479 108.800 0.254 0.000 2.349 901 G HA2 0.623 4.584 3.960 0.000 0.000 0.294 901 G HA3 0.623 4.584 3.960 0.000 0.000 0.294 901 G C -2.212 172.831 174.900 0.239 0.000 1.380 901 G CA 0.124 45.423 45.100 0.332 0.000 0.811 901 G HN 0.082 nan 8.290 nan 0.000 0.519 902 A N -1.629 121.383 122.820 0.319 0.000 2.606 902 A HA 0.705 5.025 4.320 0.000 0.000 0.293 902 A C -1.066 176.669 177.584 0.251 0.000 1.082 902 A CA -0.314 51.855 52.037 0.220 0.000 0.685 902 A CB 1.224 20.322 19.000 0.163 0.000 1.284 902 A HN 1.729 nan 8.150 nan 0.000 0.408 903 C N 1.739 121.128 119.300 0.150 0.000 2.321 903 C HA 0.644 5.105 4.460 0.000 0.000 0.323 903 C C 1.361 176.388 174.990 0.061 0.000 1.191 903 C CA 0.253 59.353 59.018 0.137 0.000 1.455 903 C CB -0.124 27.695 27.740 0.131 0.000 2.083 903 C HN 1.020 nan 8.230 nan 0.000 0.442 904 T N -1.434 113.154 114.554 0.057 0.000 2.975 904 T HA 0.131 4.481 4.350 0.000 0.000 0.261 904 T C 0.436 175.166 174.700 0.050 0.000 0.984 904 T CA -0.182 61.912 62.100 -0.010 0.000 0.911 904 T CB 0.051 68.797 68.868 -0.204 0.000 1.127 904 T HN 0.735 nan 8.240 nan 0.000 0.514 905 K N 2.033 122.481 120.400 0.080 0.000 2.168 905 K HA 0.562 4.882 4.320 0.000 0.000 0.258 905 K C -2.762 173.872 176.600 0.056 0.000 1.010 905 K CA -1.606 54.727 56.287 0.076 0.000 0.929 905 K CB -0.504 32.045 32.500 0.083 0.000 0.998 905 K HN -0.052 nan 8.250 nan 0.000 0.479 906 P HA 0.047 nan 4.420 nan 0.000 0.269 906 P C 0.326 177.642 177.300 0.027 0.000 1.217 906 P CA 0.564 63.682 63.100 0.031 0.000 0.783 906 P CB 0.440 32.153 31.700 0.021 0.000 0.898 907 G N -0.669 108.143 108.800 0.021 0.000 2.141 907 G HA2 0.121 4.081 3.960 0.000 0.000 0.231 907 G HA3 0.121 4.081 3.960 0.000 0.000 0.231 907 G C 0.257 175.169 174.900 0.021 0.000 0.984 907 G CA -0.271 44.840 45.100 0.017 0.000 0.660 907 G HN 0.971 nan 8.290 nan 0.000 0.525 908 G N -0.872 107.944 108.800 0.028 0.000 2.608 908 G HA2 0.816 4.776 3.960 0.000 0.000 0.291 908 G HA3 0.816 4.776 3.960 0.000 0.000 0.291 908 G C -2.991 171.933 174.900 0.039 0.000 1.425 908 G CA 0.004 45.123 45.100 0.031 0.000 0.787 908 G HN 0.448 nan 8.290 nan 0.000 0.484 909 P HA 0.377 nan 4.420 nan 0.000 0.274 909 P C -0.472 176.857 177.300 0.047 0.000 1.231 909 P CA -0.550 62.576 63.100 0.043 0.000 0.790 909 P CB 1.600 33.320 31.700 0.033 0.000 0.951 910 L N 3.172 124.427 121.223 0.052 0.000 2.477 910 L HA 0.211 4.551 4.340 0.000 0.000 0.272 910 L C -0.179 176.687 176.870 -0.007 0.000 1.157 910 L CA 0.924 55.773 54.840 0.015 0.000 0.889 910 L CB -0.661 41.384 42.059 -0.023 0.000 1.158 910 L HN 0.330 nan 8.230 nan 0.000 0.473 911 M N 5.264 124.861 119.600 -0.004 0.000 2.327 911 M HA 0.468 4.949 4.480 0.000 0.000 0.298 911 M C -1.258 175.039 176.300 -0.004 0.000 1.065 911 M CA -0.725 54.578 55.300 0.004 0.000 0.916 911 M CB 2.288 34.912 32.600 0.040 0.000 1.630 911 M HN 0.222 nan 8.290 nan 0.000 0.442 912 V N 4.503 124.404 119.914 -0.022 0.000 2.448 912 V HA 0.548 4.668 4.120 0.000 0.000 0.295 912 V C -0.483 175.602 176.094 -0.014 0.000 1.025 912 V CA -0.541 61.741 62.300 -0.029 0.000 0.859 912 V CB 1.878 33.661 31.823 -0.067 0.000 0.988 912 V HN 0.706 nan 8.190 nan 0.000 0.431 913 I N 6.150 126.719 120.570 -0.003 0.000 2.362 913 I HA 0.626 4.796 4.170 0.000 0.000 0.289 913 I C -0.106 176.006 176.117 -0.009 0.000 0.994 913 I CA -0.681 60.610 61.300 -0.015 0.000 1.158 913 I CB 1.707 39.676 38.000 -0.052 0.000 1.315 913 I HN 0.539 nan 8.210 nan 0.000 0.451 914 V N 1.698 121.613 119.914 0.001 0.000 3.155 914 V HA 0.557 4.677 4.120 0.000 0.000 0.313 914 V C -0.159 175.960 176.094 0.040 0.000 1.162 914 V CA -0.968 61.344 62.300 0.019 0.000 1.048 914 V CB 1.698 33.530 31.823 0.015 0.000 1.092 914 V HN 0.683 nan 8.190 nan 0.000 0.447 915 E N 1.112 121.341 120.200 0.048 0.000 2.414 915 E HA 0.199 4.550 4.350 0.000 0.000 0.263 915 E C -1.196 175.468 176.600 0.106 0.000 1.000 915 E CA 0.123 56.561 56.400 0.062 0.000 0.914 915 E CB 0.641 30.364 29.700 0.038 0.000 0.948 915 E HN 0.577 nan 8.360 nan 0.000 0.444 916 F N 3.287 123.212 119.950 -0.042 0.000 2.404 916 F HA 0.265 4.792 4.527 -0.001 0.000 0.345 916 F C -0.693 175.068 175.800 -0.065 0.000 1.110 916 F CA -1.298 56.670 58.000 -0.053 0.000 1.130 916 F CB 0.658 39.621 39.000 -0.060 0.000 1.129 916 F HN 0.349 nan 8.300 nan 0.000 0.500 917 C N 7.835 126.710 119.300 -0.708 0.000 2.258 917 C HA 0.269 4.729 4.460 0.000 0.000 0.321 917 C C 1.295 175.645 174.990 -1.067 0.000 1.168 917 C CA -0.948 57.688 59.018 -0.637 0.000 1.531 917 C CB -0.043 27.506 27.740 -0.318 0.000 2.095 917 C HN 0.988 nan 8.230 nan 0.000 0.449 918 K N 1.041 120.792 120.400 -1.081 0.000 2.365 918 K HA -0.025 4.296 4.320 0.000 0.000 0.199 918 K C 0.417 176.559 176.600 -0.764 0.000 1.045 918 K CA 1.583 57.231 56.287 -1.067 0.000 0.962 918 K CB -0.122 31.959 32.500 -0.698 0.000 0.759 918 K HN 0.550 nan 8.250 nan 0.000 0.469 919 F N 1.625 121.393 119.950 -0.303 0.000 2.765 919 F HA 0.302 4.829 4.527 0.000 0.000 0.302 919 F C 1.476 177.171 175.800 -0.175 0.000 1.111 919 F CA 0.239 58.112 58.000 -0.211 0.000 1.359 919 F CB 0.088 38.889 39.000 -0.331 0.000 1.097 919 F HN 0.323 nan 8.300 nan 0.000 0.577 920 G N 1.433 110.165 108.800 -0.113 0.000 2.575 920 G HA2 -0.375 3.586 3.960 0.000 0.000 0.267 920 G HA3 -0.375 3.586 3.960 0.000 0.000 0.267 920 G C -0.088 174.784 174.900 -0.048 0.000 1.264 920 G CA -0.114 44.945 45.100 -0.068 0.000 0.935 920 G HN 0.667 nan 8.290 nan 0.000 0.568 921 N N -0.153 118.539 118.700 -0.013 0.000 2.525 921 N HA 0.413 5.154 4.740 0.000 0.000 0.271 921 N C 1.250 176.759 175.510 -0.001 0.000 1.194 921 N CA 0.120 53.160 53.050 -0.017 0.000 0.964 921 N CB 1.160 39.644 38.487 -0.004 0.000 1.126 921 N HN 0.866 nan 8.380 nan 0.000 0.452 922 L N 2.150 123.353 121.223 -0.035 0.000 2.056 922 L HA -0.090 4.251 4.340 0.000 0.000 0.207 922 L C 2.176 179.061 176.870 0.025 0.000 1.078 922 L CA 1.982 56.795 54.840 -0.045 0.000 0.749 922 L CB -1.204 40.788 42.059 -0.111 0.000 0.901 922 L HN 0.885 nan 8.230 nan 0.000 0.433 923 S N -2.496 113.224 115.700 0.034 0.000 2.368 923 S HA -0.194 4.276 4.470 0.000 0.000 0.225 923 S C 1.872 176.495 174.600 0.038 0.000 1.030 923 S CA 1.647 59.878 58.200 0.051 0.000 0.999 923 S CB -1.280 61.974 63.200 0.089 0.000 0.844 923 S HN 0.502 nan 8.310 nan 0.000 0.459 924 T N 0.972 115.554 114.554 0.047 0.000 2.777 924 T HA -0.059 4.291 4.350 0.000 0.000 0.266 924 T C 1.474 176.193 174.700 0.032 0.000 1.040 924 T CA 1.495 63.618 62.100 0.038 0.000 1.141 924 T CB -0.583 68.315 68.868 0.049 0.000 0.868 924 T HN 0.542 nan 8.240 nan 0.000 0.444 925 Y N 1.887 122.152 120.300 -0.059 0.000 2.114 925 Y HA -0.085 4.466 4.550 0.002 0.000 0.284 925 Y C 2.040 177.872 175.900 -0.113 0.000 1.143 925 Y CA 1.154 59.202 58.100 -0.086 0.000 1.135 925 Y CB -0.581 37.810 38.460 -0.115 0.000 0.980 925 Y HN 0.096 nan 8.280 nan 0.000 0.499 926 L N -0.170 120.991 121.223 -0.103 0.000 2.012 926 L HA -0.282 4.058 4.340 0.000 0.000 0.210 926 L C 2.698 179.407 176.870 -0.268 0.000 1.073 926 L CA 1.715 56.426 54.840 -0.214 0.000 0.748 926 L CB -0.638 41.352 42.059 -0.115 0.000 0.891 926 L HN 0.159 nan 8.230 nan 0.000 0.431 927 R N -0.001 120.397 120.500 -0.170 0.000 2.117 927 R HA -0.195 4.146 4.340 0.000 0.000 0.243 927 R C 2.529 178.714 176.300 -0.191 0.000 1.143 927 R CA 1.829 57.841 56.100 -0.146 0.000 0.968 927 R CB -0.320 29.938 30.300 -0.070 0.000 0.863 927 R HN 0.491 nan 8.270 nan 0.000 0.444 928 S N 0.020 115.572 115.700 -0.248 0.000 2.515 928 S HA -0.005 4.465 4.470 0.000 0.000 0.231 928 S C 1.126 175.518 174.600 -0.347 0.000 0.987 928 S CA 0.665 58.706 58.200 -0.265 0.000 0.936 928 S CB 0.264 63.309 63.200 -0.258 0.000 0.766 928 S HN 0.084 nan 8.310 nan 0.000 0.528 929 K N 0.902 121.045 120.400 -0.428 0.000 2.440 929 K HA 0.321 4.641 4.320 0.000 0.000 0.206 929 K C 1.242 177.630 176.600 -0.352 0.000 1.025 929 K CA -0.211 55.815 56.287 -0.436 0.000 1.135 929 K CB 0.003 32.196 32.500 -0.512 0.000 0.856 929 K HN 0.384 nan 8.250 nan 0.000 0.502 930 R N 0.797 121.123 120.500 -0.290 0.000 2.193 930 R HA -0.016 4.324 4.340 0.000 0.000 0.229 930 R C 0.406 176.613 176.300 -0.155 0.000 1.110 930 R CA 0.916 56.868 56.100 -0.247 0.000 0.988 930 R CB 0.121 30.330 30.300 -0.152 0.000 0.871 930 R HN 0.161 nan 8.270 nan 0.000 0.458 931 N N 0.235 118.837 118.700 -0.164 0.000 2.203 931 N HA 0.029 4.769 4.740 0.000 0.000 0.207 931 N C -0.425 174.939 175.510 -0.244 0.000 1.130 931 N CA 0.281 53.263 53.050 -0.114 0.000 0.861 931 N CB 0.903 39.346 38.487 -0.072 0.000 1.005 931 N HN 0.228 nan 8.380 nan 0.000 0.507 932 E N 0.173 120.097 120.200 -0.461 0.000 3.388 932 E HA 0.157 4.507 4.350 0.000 0.000 0.214 932 E C -1.172 174.898 176.600 -0.883 0.000 1.040 932 E CA -0.316 55.402 56.400 -1.137 0.000 1.327 932 E CB 0.467 29.574 29.700 -0.988 0.000 1.243 932 E HN 0.099 nan 8.360 nan 0.000 0.444 933 F N 1.505 121.186 119.950 -0.448 0.000 2.529 933 F HA 0.459 4.986 4.527 0.000 0.000 0.320 933 F C -1.039 174.823 175.800 0.103 0.000 1.118 933 F CA -1.064 56.825 58.000 -0.185 0.000 0.915 933 F CB 1.311 40.093 39.000 -0.363 0.000 1.161 933 F HN -0.151 nan 8.300 nan 0.000 0.445 934 V N 4.317 123.749 119.914 -0.802 0.000 2.686 934 V HA 0.532 4.652 4.120 0.000 0.000 0.306 934 V C -2.559 172.906 176.094 -1.049 0.000 1.065 934 V CA -1.997 59.914 62.300 -0.648 0.000 0.894 934 V CB 1.665 33.352 31.823 -0.226 0.000 1.004 934 V HN 0.590 nan 8.190 nan 0.000 0.424 935 P HA -0.024 nan 4.420 nan 0.000 0.214 935 P C -0.504 176.274 177.300 -0.870 0.000 1.163 935 P CA 1.833 64.505 63.100 -0.714 0.000 0.889 935 P CB -0.062 31.396 31.700 -0.403 0.000 0.790 936 Y N -3.986 116.232 120.300 -0.137 0.000 2.715 936 Y HA 0.721 5.271 4.550 0.000 0.000 0.331 936 Y C 0.444 176.280 175.900 -0.107 0.000 1.197 936 Y CA -0.994 57.050 58.100 -0.094 0.000 1.079 936 Y CB 1.235 39.664 38.460 -0.053 0.000 1.298 936 Y HN -0.463 nan 8.280 nan 0.000 0.477 996 D N 0.393 120.885 120.400 0.153 0.000 3.012 996 D HA -0.198 4.443 4.640 0.000 0.000 0.222 996 D C -0.577 175.774 176.300 0.084 0.000 1.167 996 D CA 1.157 55.218 54.000 0.101 0.000 0.854 996 D CB -1.332 39.502 40.800 0.058 0.000 1.107 996 D HN 0.060 nan 8.370 nan 0.000 0.421 997 F N 0.167 120.043 119.950 -0.124 0.000 2.418 997 F HA 0.271 4.798 4.527 0.000 0.000 0.341 997 F C 1.074 176.680 175.800 -0.324 0.000 1.120 997 F CA -0.452 57.439 58.000 -0.181 0.000 1.232 997 F CB 0.469 39.370 39.000 -0.166 0.000 1.175 997 F HN -0.210 nan 8.300 nan 0.000 0.569 998 L N 2.069 123.145 121.223 -0.244 0.000 2.395 998 L HA 0.417 4.758 4.340 0.000 0.000 0.269 998 L C 0.503 177.235 176.870 -0.229 0.000 1.133 998 L CA 0.052 54.682 54.840 -0.351 0.000 0.812 998 L CB 1.026 43.024 42.059 -0.102 0.000 1.125 998 L HN 0.811 nan 8.230 nan 0.000 0.452 999 T N -1.033 113.463 114.554 -0.097 0.000 2.804 999 T HA 0.462 4.812 4.350 0.000 0.000 0.290 999 T C 1.113 175.845 174.700 0.053 0.000 1.099 999 T CA -0.813 61.190 62.100 -0.163 0.000 1.011 999 T CB 0.431 69.281 68.868 -0.030 0.000 1.291 999 T HN 0.331 nan 8.240 nan 0.000 0.523 1000 L N 0.240 121.426 121.223 -0.062 0.000 2.042 1000 L HA -0.064 4.276 4.340 0.000 0.000 0.210 1000 L C 2.916 179.827 176.870 0.068 0.000 1.076 1000 L CA 2.053 56.935 54.840 0.070 0.000 0.749 1000 L CB -0.619 41.389 42.059 -0.086 0.000 0.893 1000 L HN 0.890 nan 8.230 nan 0.000 0.432 1001 E N -0.026 120.183 120.200 0.015 0.000 2.065 1001 E HA -0.291 4.060 4.350 0.000 0.000 0.201 1001 E C 1.976 178.478 176.600 -0.164 0.000 1.016 1001 E CA 2.028 58.393 56.400 -0.059 0.000 0.818 1001 E CB -0.107 29.528 29.700 -0.109 0.000 0.749 1001 E HN 0.508 nan 8.360 nan 0.000 0.453 1002 H N -0.320 118.623 119.070 -0.211 0.000 2.321 1002 H HA -0.046 4.510 4.556 0.001 0.000 0.300 1002 H C 2.067 176.965 175.328 -0.717 0.000 1.087 1002 H CA 1.775 57.529 56.048 -0.489 0.000 1.319 1002 H CB -0.212 29.305 29.762 -0.407 0.000 1.379 1002 H HN 0.157 nan 8.280 nan 0.000 0.501 1003 L N 0.042 121.126 121.223 -0.231 0.000 2.046 1003 L HA -0.067 4.273 4.340 0.000 0.000 0.208 1003 L C 0.956 177.780 176.870 -0.077 0.000 1.077 1003 L CA 0.523 55.197 54.840 -0.277 0.000 0.747 1003 L CB -0.460 41.267 42.059 -0.553 0.000 0.896 1003 L HN 0.143 nan 8.230 nan 0.000 0.432 1007 S N 1.355 117.288 115.700 0.388 0.000 2.356 1007 S HA -0.172 4.298 4.470 0.000 0.000 0.223 1007 S C 1.765 176.679 174.600 0.523 0.000 1.032 1007 S CA 1.789 60.249 58.200 0.433 0.000 1.005 1007 S CB -0.606 62.854 63.200 0.433 0.000 0.867 1007 S HN 0.370 nan 8.310 nan 0.000 0.449 1008 F N 2.478 122.596 119.950 0.280 0.000 2.091 1008 F HA -0.208 4.320 4.527 0.002 0.000 0.299 1008 F C 2.413 178.330 175.800 0.194 0.000 1.103 1008 F CA 1.704 59.833 58.000 0.214 0.000 1.228 1008 F CB -0.674 38.407 39.000 0.135 0.000 0.984 1008 F HN 0.190 nan 8.300 nan 0.000 0.477 1009 Q N -0.328 119.568 119.800 0.160 0.000 2.050 1009 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 1009 Q C 2.332 178.342 176.000 0.016 0.000 0.980 1009 Q CA 2.088 57.907 55.803 0.027 0.000 0.840 1009 Q CB -0.530 28.306 28.738 0.162 0.000 0.898 1009 Q HN 0.371 nan 8.270 nan 0.000 0.424 1010 V N 1.005 121.009 119.914 0.149 0.000 2.343 1010 V HA -0.301 3.820 4.120 0.000 0.000 0.247 1010 V C 2.295 178.382 176.094 -0.011 0.000 1.051 1010 V CA 1.784 64.172 62.300 0.148 0.000 1.036 1010 V CB -1.081 30.958 31.823 0.361 0.000 0.654 1010 V HN 0.402 nan 8.190 nan 0.000 0.451 1011 A N -0.225 122.594 122.820 -0.003 0.000 1.865 1011 A HA -0.294 4.027 4.320 0.000 0.000 0.217 1011 A C 2.305 179.738 177.584 -0.252 0.000 1.191 1011 A CA 2.282 54.181 52.037 -0.231 0.000 0.623 1011 A CB -0.542 18.420 19.000 -0.063 0.000 0.826 1011 A HN 0.526 nan 8.150 nan 0.000 0.444 1012 K N -1.025 119.215 120.400 -0.267 0.000 2.044 1012 K HA -0.164 4.156 4.320 0.000 0.000 0.210 1012 K C 2.127 178.556 176.600 -0.284 0.000 1.049 1012 K CA 1.330 57.465 56.287 -0.253 0.000 0.927 1012 K CB -0.550 31.780 32.500 -0.282 0.000 0.713 1012 K HN 0.503 nan 8.250 nan 0.000 0.443 1013 G N 0.828 109.477 108.800 -0.251 0.000 2.418 1013 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 1013 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 1013 G C 1.417 176.128 174.900 -0.315 0.000 1.158 1013 G CA 0.689 45.618 45.100 -0.284 0.000 0.771 1013 G HN 0.083 nan 8.290 nan 0.000 0.545 1014 M N 0.422 119.736 119.600 -0.476 0.000 2.200 1014 M HA 0.050 4.531 4.480 0.000 0.000 0.265 1014 M C 2.245 178.154 176.300 -0.652 0.000 1.066 1014 M CA 0.909 55.731 55.300 -0.796 0.000 1.127 1014 M CB -0.986 30.545 32.600 -1.781 0.000 1.379 1014 M HN 0.460 nan 8.290 nan 0.000 0.420 1015 E N -0.155 119.788 120.200 -0.428 0.000 2.085 1015 E HA -0.252 4.098 4.350 0.000 0.000 0.194 1015 E C 1.972 178.486 176.600 -0.144 0.000 0.994 1015 E CA 1.340 57.649 56.400 -0.152 0.000 0.801 1015 E CB -0.182 29.486 29.700 -0.053 0.000 0.743 1015 E HN 0.374 nan 8.360 nan 0.000 0.453 1016 F N 1.215 120.940 119.950 -0.375 0.000 2.102 1016 F HA -0.150 4.372 4.527 -0.009 0.000 0.298 1016 F C 1.959 177.622 175.800 -0.229 0.000 1.105 1016 F CA 1.371 59.154 58.000 -0.362 0.000 1.239 1016 F CB -0.295 38.253 39.000 -0.753 0.000 0.991 1016 F HN -0.013 nan 8.300 nan 0.000 0.474 1017 L N 0.101 121.143 121.223 -0.302 0.000 2.042 1017 L HA -0.231 4.110 4.340 0.000 0.000 0.210 1017 L C 2.852 179.563 176.870 -0.265 0.000 1.076 1017 L CA 1.227 55.883 54.840 -0.306 0.000 0.749 1017 L CB -1.339 40.635 42.059 -0.141 0.000 0.893 1017 L HN 0.291 nan 8.230 nan 0.000 0.432 1018 A N 0.438 123.139 122.820 -0.198 0.000 1.892 1018 A HA -0.284 4.037 4.320 0.000 0.000 0.218 1018 A C 2.523 180.037 177.584 -0.117 0.000 1.188 1018 A CA 2.419 54.401 52.037 -0.091 0.000 0.631 1018 A CB -0.901 18.101 19.000 0.005 0.000 0.822 1018 A HN 0.555 nan 8.150 nan 0.000 0.447 1019 S N -0.696 114.900 115.700 -0.175 0.000 2.419 1019 S HA -0.125 4.346 4.470 0.000 0.000 0.233 1019 S C 1.571 176.051 174.600 -0.201 0.000 1.016 1019 S CA 1.064 59.169 58.200 -0.158 0.000 0.974 1019 S CB -0.313 62.798 63.200 -0.148 0.000 0.786 1019 S HN 0.504 nan 8.310 nan 0.000 0.492 1020 R N 1.556 121.866 120.500 -0.317 0.000 2.320 1020 R HA 0.367 4.707 4.340 0.000 0.000 0.211 1020 R C 0.130 176.364 176.300 -0.109 0.000 0.931 1020 R CA 0.087 56.037 56.100 -0.249 0.000 1.071 1020 R CB -0.893 29.175 30.300 -0.387 0.000 1.025 1020 R HN 0.551 nan 8.270 nan 0.000 0.495 1024 H N 4.334 123.376 119.070 -0.047 0.000 2.504 1024 H HA 0.517 5.073 4.556 -0.000 0.000 0.322 1024 H C 0.198 175.437 175.328 -0.149 0.000 1.055 1024 H CA -0.414 55.587 56.048 -0.079 0.000 1.231 1024 H CB 2.012 31.763 29.762 -0.019 0.000 1.417 1024 H HN 0.725 nan 8.280 nan 0.000 0.472 1025 R N 2.159 122.477 120.500 -0.304 0.000 2.280 1025 R HA -0.071 4.269 4.340 0.000 0.000 0.207 1025 R C -0.293 176.007 176.300 0.001 0.000 1.043 1025 R CA 0.822 56.634 56.100 -0.481 0.000 1.006 1025 R CB 0.385 30.393 30.300 -0.487 0.000 0.885 1025 R HN 0.466 nan 8.270 nan 0.000 0.467 1026 D N -0.025 120.539 120.400 0.274 0.000 3.285 1026 D HA 0.034 4.675 4.640 0.000 0.000 0.273 1026 D C -1.569 174.848 176.300 0.195 0.000 1.295 1026 D CA -0.363 53.764 54.000 0.211 0.000 0.762 1026 D CB 0.247 41.082 40.800 0.057 0.000 1.379 1026 D HN -0.140 nan 8.370 nan 0.000 0.612 1027 L N 2.048 123.376 121.223 0.175 0.000 2.433 1027 L HA 0.691 5.031 4.340 0.000 0.000 0.284 1027 L C -0.588 176.327 176.870 0.074 0.000 1.120 1027 L CA 0.155 54.978 54.840 -0.028 0.000 0.879 1027 L CB -0.253 41.886 42.059 0.134 0.000 1.232 1027 L HN 0.330 nan 8.230 nan 0.000 0.454 1028 A N 3.762 126.543 122.820 -0.065 0.000 2.606 1028 A HA 0.739 5.059 4.320 0.000 0.000 0.293 1028 A C 0.667 178.255 177.584 0.008 0.000 1.082 1028 A CA -0.148 51.841 52.037 -0.079 0.000 0.685 1028 A CB 0.798 19.377 19.000 -0.700 0.000 1.284 1028 A HN 0.825 nan 8.150 nan 0.000 0.408 1029 A N 0.791 123.690 122.820 0.132 0.000 1.978 1029 A HA -0.160 4.161 4.320 0.000 0.000 0.220 1029 A C 1.966 179.563 177.584 0.022 0.000 1.170 1029 A CA 2.002 54.093 52.037 0.089 0.000 0.636 1029 A CB -0.624 18.459 19.000 0.138 0.000 0.810 1029 A HN 1.050 nan 8.150 nan 0.000 0.448 1030 R N -0.688 119.809 120.500 -0.004 0.000 2.152 1030 R HA -0.057 4.283 4.340 0.000 0.000 0.232 1030 R C 0.519 176.796 176.300 -0.038 0.000 1.117 1030 R CA 1.611 57.694 56.100 -0.027 0.000 0.981 1030 R CB -0.479 29.785 30.300 -0.060 0.000 0.870 1030 R HN 0.347 nan 8.270 nan 0.000 0.451 1031 N N 0.521 119.191 118.700 -0.050 0.000 2.268 1031 N HA 0.149 4.889 4.740 0.000 0.000 0.204 1031 N C -0.585 174.906 175.510 -0.031 0.000 1.124 1031 N CA 0.210 53.243 53.050 -0.027 0.000 0.838 1031 N CB 0.614 39.101 38.487 -0.000 0.000 0.994 1031 N HN 0.172 nan 8.380 nan 0.000 0.489 1032 I N 2.007 122.555 120.570 -0.038 0.000 2.339 1032 I HA 0.323 4.493 4.170 0.000 0.000 0.290 1032 I C 0.171 176.246 176.117 -0.069 0.000 0.994 1032 I CA -0.448 60.823 61.300 -0.047 0.000 1.191 1032 I CB 1.235 39.213 38.000 -0.038 0.000 1.343 1032 I HN -0.239 nan 8.210 nan 0.000 0.458 1033 L N 6.017 127.194 121.223 -0.077 0.000 2.344 1033 L HA 0.551 4.891 4.340 0.000 0.000 0.272 1033 L C -0.566 176.222 176.870 -0.137 0.000 1.035 1033 L CA -1.023 53.755 54.840 -0.103 0.000 0.807 1033 L CB 2.034 44.033 42.059 -0.099 0.000 1.237 1033 L HN 0.325 nan 8.230 nan 0.000 0.442 1034 L N 0.974 122.102 121.223 -0.158 0.000 2.325 1034 L HA 0.512 4.853 4.340 0.000 0.000 0.281 1034 L C -0.206 176.640 176.870 -0.041 0.000 1.004 1034 L CA 0.333 55.073 54.840 -0.166 0.000 0.823 1034 L CB 1.663 43.509 42.059 -0.354 0.000 1.236 1034 L HN 0.582 nan 8.230 nan 0.000 0.415 1035 S N 2.139 117.834 115.700 -0.010 0.000 2.745 1035 S HA 0.527 4.997 4.470 0.000 0.000 0.292 1035 S C -0.307 174.421 174.600 0.213 0.000 1.127 1035 S CA -0.794 57.409 58.200 0.005 0.000 1.007 1035 S CB 0.808 63.977 63.200 -0.051 0.000 1.165 1035 S HN 0.665 nan 8.310 nan 0.000 0.544 1036 E N 1.027 121.323 120.200 0.161 0.000 2.447 1036 E HA 0.078 4.429 4.350 0.000 0.000 0.259 1036 E C -0.329 176.368 176.600 0.161 0.000 1.196 1036 E CA -0.074 56.487 56.400 0.269 0.000 0.995 1036 E CB 0.196 29.977 29.700 0.136 0.000 0.974 1036 E HN 0.313 nan 8.360 nan 0.000 0.465 1037 K N 1.310 121.796 120.400 0.143 0.000 3.069 1037 K HA -0.284 4.037 4.320 0.000 0.000 0.267 1037 K C -0.651 176.008 176.600 0.098 0.000 1.082 1037 K CA 1.094 57.439 56.287 0.097 0.000 0.782 1037 K CB -2.573 29.970 32.500 0.072 0.000 1.230 1037 K HN 0.841 nan 8.250 nan 0.000 0.488 1038 N N -1.581 117.188 118.700 0.114 0.000 2.696 1038 N HA -0.207 4.533 4.740 0.000 0.000 0.249 1038 N C -0.439 175.184 175.510 0.187 0.000 1.090 1038 N CA 1.018 54.178 53.050 0.184 0.000 0.716 1038 N CB -0.592 38.028 38.487 0.222 0.000 1.020 1038 N HN 0.234 nan 8.380 nan 0.000 0.548 1039 V N 1.050 121.028 119.914 0.107 0.000 2.461 1039 V HA 0.375 4.495 4.120 0.000 0.000 0.275 1039 V C 0.679 176.792 176.094 0.033 0.000 1.047 1039 V CA -0.607 61.740 62.300 0.078 0.000 0.955 1039 V CB 1.247 33.096 31.823 0.043 0.000 0.988 1039 V HN 0.137 nan 8.190 nan 0.000 0.471 1040 V N 3.173 123.111 119.914 0.041 0.000 2.630 1040 V HA 0.737 4.857 4.120 0.000 0.000 0.305 1040 V C -0.473 175.613 176.094 -0.014 0.000 1.046 1040 V CA -0.943 61.340 62.300 -0.028 0.000 0.934 1040 V CB 1.659 33.447 31.823 -0.057 0.000 1.003 1040 V HN 0.827 nan 8.190 nan 0.000 0.451 1041 K N 4.250 124.627 120.400 -0.039 0.000 2.471 1041 K HA 0.629 4.949 4.320 0.000 0.000 0.252 1041 K C -0.728 175.854 176.600 -0.029 0.000 0.938 1041 K CA -0.664 55.604 56.287 -0.032 0.000 0.796 1041 K CB 2.539 35.015 32.500 -0.040 0.000 1.161 1041 K HN 0.687 nan 8.250 nan 0.000 0.425 1048 A N 1.505 124.113 122.820 -0.354 0.000 2.294 1048 A HA 0.778 5.099 4.320 0.000 0.000 0.316 1048 A C -0.088 177.386 177.584 -0.182 0.000 1.359 1048 A CA -0.147 51.737 52.037 -0.255 0.000 0.956 1048 A CB 0.244 19.142 19.000 -0.171 0.000 1.155 1048 A HN 0.092 nan 8.150 nan 0.000 0.544 1049 R N 1.427 121.825 120.500 -0.170 0.000 2.960 1049 R HA 0.465 4.805 4.340 0.000 0.000 0.249 1049 R C -0.765 175.483 176.300 -0.087 0.000 1.192 1049 R CA -0.788 55.236 56.100 -0.127 0.000 1.035 1049 R CB 0.790 31.009 30.300 -0.136 0.000 1.234 1049 R HN 0.772 nan 8.270 nan 0.000 0.493 1050 D N 0.002 120.363 120.400 -0.064 0.000 2.403 1050 D HA 0.322 4.963 4.640 0.000 0.000 0.278 1050 D C 0.038 176.332 176.300 -0.009 0.000 1.230 1050 D CA -0.088 53.889 54.000 -0.038 0.000 1.062 1050 D CB 0.348 41.122 40.800 -0.042 0.000 1.119 1050 D HN 0.460 nan 8.370 nan 0.000 0.557 1051 I N 0.147 120.722 120.570 0.009 0.000 2.849 1051 I HA 0.332 4.502 4.170 0.000 0.000 0.288 1051 I C 0.444 176.590 176.117 0.049 0.000 1.156 1051 I CA 0.440 61.761 61.300 0.036 0.000 1.394 1051 I CB -2.081 35.938 38.000 0.031 0.000 1.462 1051 I HN 0.383 nan 8.210 nan 0.000 0.587 1052 Y N 3.557 123.907 120.300 0.084 0.000 2.335 1052 Y HA 0.885 5.435 4.550 0.000 0.000 0.323 1052 Y C 0.348 176.327 175.900 0.133 0.000 1.224 1052 Y CA -0.560 57.600 58.100 0.099 0.000 1.241 1052 Y CB 0.099 38.625 38.460 0.109 0.000 1.235 1052 Y HN 1.374 nan 8.280 nan 0.000 0.492 1067 L N 0.420 121.801 121.223 0.264 0.000 2.083 1067 L HA -0.109 4.231 4.340 0.000 0.000 0.209 1067 L C 2.065 179.053 176.870 0.198 0.000 1.083 1067 L CA 1.416 56.351 54.840 0.158 0.000 0.752 1067 L CB -0.126 41.943 42.059 0.017 0.000 0.899 1067 L HN 0.140 nan 8.230 nan 0.000 0.433 1068 K N -1.194 119.314 120.400 0.181 0.000 2.442 1068 K HA -0.143 4.178 4.320 0.000 0.000 0.198 1068 K C 1.453 178.080 176.600 0.046 0.000 1.042 1068 K CA 0.830 57.108 56.287 -0.015 0.000 0.958 1068 K CB 0.002 32.288 32.500 -0.356 0.000 0.766 1068 K HN 0.478 nan 8.250 nan 0.000 0.474 1069 W N 0.268 121.743 121.300 0.292 0.000 3.127 1069 W HA 0.254 4.915 4.660 0.001 0.000 0.344 1069 W C 0.274 177.028 176.519 0.392 0.000 1.151 1069 W CA -0.460 57.108 57.345 0.373 0.000 1.765 1069 W CB 0.225 29.869 29.460 0.307 0.000 1.085 1069 W HN -0.033 nan 8.180 nan 0.000 0.596 1070 M N 0.633 120.466 119.600 0.388 0.000 2.188 1070 M HA 0.384 4.864 4.480 0.000 0.000 0.357 1070 M C 0.630 176.714 176.300 -0.360 0.000 1.204 1070 M CA -0.224 55.128 55.300 0.088 0.000 1.095 1070 M CB 1.381 33.974 32.600 -0.012 0.000 1.604 1070 M HN -0.243 nan 8.290 nan 0.000 0.464 1071 A N 5.070 127.556 122.820 -0.557 0.000 2.483 1071 A HA 0.242 4.562 4.320 0.000 0.000 0.238 1071 A C -1.842 175.278 177.584 -0.773 0.000 1.070 1071 A CA -1.090 50.292 52.037 -1.092 0.000 0.770 1071 A CB -0.485 18.255 19.000 -0.434 0.000 1.008 1071 A HN 0.646 nan 8.150 nan 0.000 0.497 1072 P HA -0.192 nan 4.420 nan 0.000 0.216 1072 P C 1.295 178.558 177.300 -0.063 0.000 1.150 1072 P CA 1.537 64.439 63.100 -0.330 0.000 0.837 1072 P CB 0.042 31.597 31.700 -0.242 0.000 0.786 1073 E N -0.498 119.623 120.200 -0.132 0.000 2.333 1073 E HA -0.123 4.228 4.350 0.000 0.000 0.198 1073 E C 1.061 177.606 176.600 -0.091 0.000 1.007 1073 E CA 1.486 57.853 56.400 -0.055 0.000 0.845 1073 E CB -1.470 28.196 29.700 -0.056 0.000 0.766 1073 E HN 0.196 nan 8.360 nan 0.000 0.507 1074 T N 1.841 116.273 114.554 -0.204 0.000 2.814 1074 T HA 0.109 4.460 4.350 0.000 0.000 0.254 1074 T C 2.181 176.734 174.700 -0.244 0.000 1.037 1074 T CA 0.897 62.823 62.100 -0.289 0.000 1.143 1074 T CB -0.212 68.347 68.868 -0.514 0.000 0.866 1074 T HN 0.089 nan 8.240 nan 0.000 0.431 1075 I N 0.512 120.915 120.570 -0.277 0.000 2.145 1075 I HA -0.238 3.932 4.170 0.000 0.000 0.244 1075 I C 2.034 177.925 176.117 -0.376 0.000 1.075 1075 I CA 1.843 62.927 61.300 -0.359 0.000 1.332 1075 I CB -0.409 37.259 38.000 -0.553 0.000 1.033 1075 I HN 0.175 nan 8.210 nan 0.000 0.410 1076 F N 0.538 120.404 119.950 -0.139 0.000 2.335 1076 F HA -0.079 4.448 4.527 0.000 0.000 0.296 1076 F C 1.654 177.403 175.800 -0.085 0.000 1.091 1076 F CA 0.997 58.935 58.000 -0.104 0.000 1.399 1076 F CB -0.230 38.704 39.000 -0.109 0.000 1.067 1076 F HN 0.093 nan 8.300 nan 0.000 0.520 1077 D N -1.149 119.287 120.400 0.060 0.000 2.433 1077 D HA 0.150 4.790 4.640 0.000 0.000 0.211 1077 D C 0.490 176.777 176.300 -0.021 0.000 1.114 1077 D CA -0.068 53.943 54.000 0.018 0.000 0.837 1077 D CB 0.050 40.858 40.800 0.012 0.000 0.984 1077 D HN -0.059 nan 8.370 nan 0.000 0.505 1078 R N -0.338 120.122 120.500 -0.066 0.000 3.847 1078 R HA -0.155 4.186 4.340 0.000 0.000 0.304 1078 R C -0.620 175.647 176.300 -0.054 0.000 1.203 1078 R CA 0.237 56.293 56.100 -0.074 0.000 0.835 1078 R CB -1.935 28.351 30.300 -0.022 0.000 1.253 1078 R HN 0.184 nan 8.270 nan 0.000 0.516 1079 V N 0.739 120.603 119.914 -0.083 0.000 2.435 1079 V HA 0.439 4.559 4.120 0.000 0.000 0.290 1079 V C -0.734 175.320 176.094 -0.067 0.000 1.030 1079 V CA -0.643 61.649 62.300 -0.014 0.000 0.881 1079 V CB 1.284 33.111 31.823 0.007 0.000 0.983 1079 V HN 0.130 nan 8.190 nan 0.000 0.445 1080 Y N 4.257 124.578 120.300 0.034 0.000 2.328 1080 Y HA 0.607 5.158 4.550 0.002 0.000 0.337 1080 Y C 0.708 176.644 175.900 0.060 0.000 0.966 1080 Y CA -0.209 57.924 58.100 0.055 0.000 1.136 1080 Y CB 2.075 40.571 38.460 0.059 0.000 1.170 1080 Y HN 0.775 nan 8.280 nan 0.000 0.470 1081 T N -0.515 114.176 114.554 0.230 0.000 2.883 1081 T HA 0.300 4.650 4.350 0.000 0.000 0.284 1081 T C 0.688 175.520 174.700 0.219 0.000 1.041 1081 T CA -0.641 61.568 62.100 0.181 0.000 1.007 1081 T CB 1.127 70.065 68.868 0.118 0.000 1.220 1081 T HN 0.459 nan 8.240 nan 0.000 0.552 1082 I N 0.878 121.559 120.570 0.185 0.000 2.361 1082 I HA -0.084 4.086 4.170 0.000 0.000 0.251 1082 I C 2.354 178.620 176.117 0.248 0.000 1.133 1082 I CA 1.539 62.983 61.300 0.240 0.000 1.413 1082 I CB -0.515 37.608 38.000 0.205 0.000 1.073 1082 I HN 0.565 nan 8.210 nan 0.000 0.424 1083 Q N -0.021 119.877 119.800 0.163 0.000 2.224 1083 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 1083 Q C 2.365 178.491 176.000 0.210 0.000 0.970 1083 Q CA 1.517 57.398 55.803 0.130 0.000 0.865 1083 Q CB -0.482 28.308 28.738 0.088 0.000 0.922 1083 Q HN 0.526 nan 8.270 nan 0.000 0.445 1084 S N 1.593 117.427 115.700 0.225 0.000 2.368 1084 S HA -0.134 4.336 4.470 0.000 0.000 0.225 1084 S C 1.407 176.251 174.600 0.407 0.000 1.030 1084 S CA 1.219 59.574 58.200 0.257 0.000 0.999 1084 S CB -0.158 63.145 63.200 0.171 0.000 0.844 1084 S HN 0.344 nan 8.310 nan 0.000 0.459 1085 D N 1.166 121.827 120.400 0.434 0.000 2.178 1085 D HA -0.042 4.598 4.640 0.000 0.000 0.201 1085 D C 2.021 178.665 176.300 0.574 0.000 0.980 1085 D CA 0.638 54.959 54.000 0.536 0.000 0.842 1085 D CB -0.300 40.826 40.800 0.542 0.000 0.948 1085 D HN 0.209 nan 8.370 nan 0.000 0.472 1086 V N 1.024 121.122 119.914 0.308 0.000 2.343 1086 V HA -0.212 3.908 4.120 0.000 0.000 0.247 1086 V C 2.225 178.532 176.094 0.355 0.000 1.051 1086 V CA 1.332 63.658 62.300 0.043 0.000 1.036 1086 V CB -0.487 31.194 31.823 -0.236 0.000 0.654 1086 V HN 0.393 nan 8.190 nan 0.000 0.451 1087 W N 1.361 122.825 121.300 0.272 0.000 2.317 1087 W HA -0.250 4.410 4.660 -0.000 0.000 0.318 1087 W C 2.578 179.405 176.519 0.513 0.000 1.227 1087 W CA 2.451 60.041 57.345 0.408 0.000 1.269 1087 W CB -0.693 28.971 29.460 0.339 0.000 1.155 1087 W HN 0.362 nan 8.180 nan 0.000 0.484 1088 S N 0.724 116.926 115.700 0.837 0.000 2.383 1088 S HA -0.253 4.217 4.470 0.000 0.000 0.229 1088 S C 1.568 176.562 174.600 0.657 0.000 1.030 1088 S CA 1.628 60.293 58.200 0.774 0.000 1.002 1088 S CB -1.167 62.450 63.200 0.694 0.000 0.829 1088 S HN 0.322 nan 8.310 nan 0.000 0.467 1089 F N 2.763 122.985 119.950 0.452 0.000 2.161 1089 F HA -0.036 4.492 4.527 0.002 0.000 0.300 1089 F C 2.277 178.238 175.800 0.268 0.000 1.089 1089 F CA 1.121 59.343 58.000 0.371 0.000 1.282 1089 F CB -0.982 38.263 39.000 0.409 0.000 1.010 1089 F HN 0.218 nan 8.300 nan 0.000 0.485 1090 G N -0.241 108.656 108.800 0.162 0.000 2.418 1090 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 1090 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 1090 G C 1.733 176.761 174.900 0.212 0.000 1.158 1090 G CA 1.185 46.163 45.100 -0.203 0.000 0.771 1090 G HN 0.339 nan 8.290 nan 0.000 0.545 1091 V N 0.698 120.937 119.914 0.541 0.000 2.427 1091 V HA -0.076 4.044 4.120 0.000 0.000 0.248 1091 V C 2.653 178.985 176.094 0.397 0.000 1.051 1091 V CA 1.420 63.982 62.300 0.437 0.000 1.048 1091 V CB -0.348 31.565 31.823 0.151 0.000 0.666 1091 V HN 0.387 nan 8.190 nan 0.000 0.456 1092 L N -0.691 120.750 121.223 0.363 0.000 2.046 1092 L HA -0.153 4.187 4.340 0.000 0.000 0.208 1092 L C 2.333 179.288 176.870 0.141 0.000 1.077 1092 L CA 1.535 56.545 54.840 0.283 0.000 0.747 1092 L CB -0.132 42.054 42.059 0.212 0.000 0.896 1092 L HN 0.256 nan 8.230 nan 0.000 0.432 1093 L N -1.656 119.555 121.223 -0.021 0.000 2.046 1093 L HA -0.277 4.063 4.340 0.000 0.000 0.208 1093 L C 2.339 179.404 176.870 0.325 0.000 1.077 1093 L CA 1.825 56.709 54.840 0.074 0.000 0.747 1093 L CB -0.720 41.273 42.059 -0.109 0.000 0.896 1093 L HN 0.482 nan 8.230 nan 0.000 0.432 1094 W N 1.351 122.743 121.300 0.153 0.000 2.338 1094 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 1094 W C 2.456 179.069 176.519 0.157 0.000 1.212 1094 W CA 1.723 59.184 57.345 0.193 0.000 1.264 1094 W CB 0.030 29.625 29.460 0.226 0.000 1.142 1094 W HN 0.103 nan 8.180 nan 0.000 0.512 1095 E N 0.061 120.528 120.200 0.445 0.000 2.058 1095 E HA -0.280 4.071 4.350 0.000 0.000 0.194 1095 E C 2.098 178.723 176.600 0.042 0.000 0.997 1095 E CA 1.987 58.552 56.400 0.276 0.000 0.801 1095 E CB -0.578 29.334 29.700 0.353 0.000 0.746 1095 E HN 0.364 nan 8.360 nan 0.000 0.450 1096 I N 0.089 120.674 120.570 0.025 0.000 2.163 1096 I HA -0.259 3.911 4.170 0.000 0.000 0.243 1096 I C 1.699 177.586 176.117 -0.384 0.000 1.085 1096 I CA 1.275 62.466 61.300 -0.182 0.000 1.347 1096 I CB -0.143 37.715 38.000 -0.236 0.000 1.044 1096 I HN 0.044 nan 8.210 nan 0.000 0.408 1097 F N 0.223 120.096 119.950 -0.128 0.000 2.797 1097 F HA -0.000 4.527 4.527 -0.000 0.000 0.302 1097 F C 2.295 177.946 175.800 -0.248 0.000 1.130 1097 F CA 0.327 58.227 58.000 -0.165 0.000 1.387 1097 F CB -0.282 38.640 39.000 -0.130 0.000 1.107 1097 F HN 0.060 nan 8.300 nan 0.000 0.577 1098 S N -0.618 114.904 115.700 -0.297 0.000 2.556 1098 S HA 0.151 4.621 4.470 0.000 0.000 0.216 1098 S C 0.747 175.287 174.600 -0.100 0.000 0.970 1098 S CA -0.185 57.805 58.200 -0.350 0.000 0.912 1098 S CB -0.549 62.135 63.200 -0.860 0.000 0.790 1098 S HN 0.304 nan 8.310 nan 0.000 0.504 1099 L N 1.134 122.237 121.223 -0.200 0.000 3.713 1099 L HA -0.215 4.125 4.340 0.000 0.000 0.499 1099 L C 1.104 177.886 176.870 -0.146 0.000 1.281 1099 L CA 0.300 54.972 54.840 -0.280 0.000 0.796 1099 L CB -2.108 39.635 42.059 -0.527 0.000 1.535 1099 L HN 0.726 nan 8.230 nan 0.000 0.851 1100 G N -1.373 107.382 108.800 -0.075 0.000 2.137 1100 G HA2 -0.056 3.905 3.960 0.000 0.000 0.237 1100 G HA3 -0.056 3.905 3.960 0.000 0.000 0.237 1100 G C 0.429 175.369 174.900 0.067 0.000 1.002 1100 G CA 0.196 45.303 45.100 0.011 0.000 0.702 1100 G HN 1.331 nan 8.290 nan 0.000 0.515 1101 A N -0.221 122.636 122.820 0.061 0.000 2.313 1101 A HA 0.765 5.085 4.320 0.000 0.000 0.261 1101 A C 0.980 178.760 177.584 0.327 0.000 1.090 1101 A CA 0.835 52.962 52.037 0.151 0.000 0.807 1101 A CB 0.621 19.676 19.000 0.091 0.000 1.055 1101 A HN 1.172 nan 8.150 nan 0.000 0.492 1102 S N 1.488 117.362 115.700 0.291 0.000 2.548 1102 S HA 0.432 4.902 4.470 0.000 0.000 0.277 1102 S C -2.244 172.461 174.600 0.176 0.000 1.315 1102 S CA -0.964 57.383 58.200 0.244 0.000 1.050 1102 S CB 0.115 63.408 63.200 0.154 0.000 0.918 1102 S HN 0.510 nan 8.310 nan 0.000 0.497 1103 P HA 0.129 nan 4.420 nan 0.000 0.270 1103 P C -0.915 176.091 177.300 -0.491 0.000 1.223 1103 P CA -0.058 62.631 63.100 -0.684 0.000 0.785 1103 P CB -0.029 31.175 31.700 -0.826 0.000 0.923 1104 Y N -2.205 117.712 120.300 -0.639 0.000 2.988 1104 Y HA -0.169 4.381 4.550 0.000 0.000 0.193 1104 Y C -1.768 174.004 175.900 -0.212 0.000 1.388 1104 Y CA -0.424 57.455 58.100 -0.368 0.000 0.904 1104 Y CB -2.621 35.661 38.460 -0.297 0.000 1.297 1104 Y HN 0.369 nan 8.280 nan 0.000 0.432 1105 P HA 0.194 nan 4.420 nan 0.000 0.264 1105 P C 1.043 178.356 177.300 0.022 0.000 1.193 1105 P CA 1.552 64.664 63.100 0.020 0.000 0.763 1105 P CB 0.862 32.609 31.700 0.079 0.000 0.810 1106 G N 1.687 110.497 108.800 0.017 0.000 2.258 1106 G HA2 -0.201 3.760 3.960 0.000 0.000 0.274 1106 G HA3 -0.201 3.760 3.960 0.000 0.000 0.274 1106 G C -0.007 174.896 174.900 0.005 0.000 1.021 1106 G CA 0.007 45.113 45.100 0.011 0.000 0.798 1106 G HN 0.501 nan 8.290 nan 0.000 0.507 1107 V N -0.648 119.262 119.914 -0.006 0.000 2.513 1107 V HA 0.550 4.670 4.120 0.000 0.000 0.299 1107 V C 0.374 176.415 176.094 -0.088 0.000 1.035 1107 V CA -1.230 61.059 62.300 -0.017 0.000 0.889 1107 V CB 1.936 33.776 31.823 0.029 0.000 0.988 1107 V HN 0.238 nan 8.190 nan 0.000 0.440 1108 K N 4.019 124.373 120.400 -0.076 0.000 2.297 1108 K HA 0.409 4.729 4.320 0.000 0.000 0.286 1108 K C -0.373 176.101 176.600 -0.210 0.000 1.053 1108 K CA -0.210 56.011 56.287 -0.110 0.000 0.940 1108 K CB 0.436 32.904 32.500 -0.053 0.000 1.019 1108 K HN 0.406 nan 8.250 nan 0.000 0.475 1109 I N 5.564 125.940 120.570 -0.323 0.000 2.260 1109 I HA 0.084 4.254 4.170 0.000 0.000 0.297 1109 I C 0.004 176.010 176.117 -0.186 0.000 1.143 1109 I CA -0.208 60.790 61.300 -0.503 0.000 1.271 1109 I CB -1.229 36.429 38.000 -0.570 0.000 1.461 1109 I HN 0.695 nan 8.210 nan 0.000 0.530 1110 D N 3.390 123.767 120.400 -0.039 0.000 2.958 1110 D HA 0.207 4.847 4.640 0.000 0.000 0.306 1110 D C 0.562 176.896 176.300 0.057 0.000 1.226 1110 D CA -0.492 53.511 54.000 0.004 0.000 1.032 1110 D CB 0.552 41.347 40.800 -0.008 0.000 1.400 1110 D HN 0.060 nan 8.370 nan 0.000 0.587 1111 E N -0.252 119.964 120.200 0.027 0.000 2.118 1111 E HA -0.141 4.209 4.350 0.000 0.000 0.195 1111 E C 1.506 178.129 176.600 0.039 0.000 0.992 1111 E CA 1.196 57.612 56.400 0.027 0.000 0.804 1111 E CB 0.039 29.750 29.700 0.019 0.000 0.741 1111 E HN 0.367 nan 8.360 nan 0.000 0.458 1112 E N 0.384 120.610 120.200 0.043 0.000 2.031 1112 E HA -0.116 4.235 4.350 0.000 0.000 0.193 1112 E C 0.887 177.511 176.600 0.040 0.000 0.994 1112 E CA 0.308 56.730 56.400 0.037 0.000 0.800 1112 E CB -0.435 29.286 29.700 0.035 0.000 0.752 1112 E HN 0.207 nan 8.360 nan 0.000 0.447 1116 R N 1.412 121.846 120.500 -0.110 0.000 2.091 1116 R HA -0.068 4.272 4.340 0.000 0.000 0.238 1116 R C 2.122 178.328 176.300 -0.156 0.000 1.136 1116 R CA 1.367 57.397 56.100 -0.117 0.000 0.959 1116 R CB -0.534 29.699 30.300 -0.111 0.000 0.856 1116 R HN 0.319 nan 8.270 nan 0.000 0.437 1117 L N 0.920 121.967 121.223 -0.293 0.000 2.083 1117 L HA -0.155 4.186 4.340 0.000 0.000 0.209 1117 L C 2.739 179.554 176.870 -0.091 0.000 1.083 1117 L CA 1.345 56.037 54.840 -0.246 0.000 0.752 1117 L CB -0.350 41.423 42.059 -0.477 0.000 0.899 1117 L HN 0.222 nan 8.230 nan 0.000 0.433 1118 K N -0.079 120.272 120.400 -0.082 0.000 2.057 1118 K HA -0.188 4.132 4.320 0.000 0.000 0.207 1118 K C 1.796 178.356 176.600 -0.066 0.000 1.049 1118 K CA 1.149 57.391 56.287 -0.076 0.000 0.931 1118 K CB 0.112 32.535 32.500 -0.128 0.000 0.714 1118 K HN 0.254 nan 8.250 nan 0.000 0.440 1119 E N -0.875 119.288 120.200 -0.061 0.000 2.338 1119 E HA -0.096 4.254 4.350 0.000 0.000 0.197 1119 E C 1.040 177.624 176.600 -0.027 0.000 1.007 1119 E CA 1.089 57.462 56.400 -0.045 0.000 0.849 1119 E CB 0.318 29.993 29.700 -0.041 0.000 0.774 1119 E HN 0.651 nan 8.360 nan 0.000 0.506 1120 G N 0.955 109.746 108.800 -0.016 0.000 2.183 1120 G HA2 -0.190 3.771 3.960 0.000 0.000 0.168 1120 G HA3 -0.190 3.771 3.960 0.000 0.000 0.168 1120 G C 0.355 175.259 174.900 0.007 0.000 1.008 1120 G CA 0.126 45.229 45.100 0.005 0.000 0.677 1120 G HN 0.165 nan 8.290 nan 0.000 0.498 1121 T N 2.699 117.247 114.554 -0.010 0.000 2.888 1121 T HA 0.535 4.885 4.350 0.000 0.000 0.301 1121 T C 0.489 175.186 174.700 -0.005 0.000 1.001 1121 T CA 0.245 62.342 62.100 -0.004 0.000 1.147 1121 T CB 0.910 69.767 68.868 -0.017 0.000 0.931 1121 T HN 0.323 nan 8.240 nan 0.000 0.541 1122 R N 2.232 122.737 120.500 0.008 0.000 2.888 1122 R HA 0.451 4.791 4.340 0.000 0.000 0.266 1122 R C -0.044 176.226 176.300 -0.049 0.000 1.020 1122 R CA -1.049 55.017 56.100 -0.058 0.000 0.963 1122 R CB 1.195 31.521 30.300 0.042 0.000 1.197 1122 R HN 0.600 nan 8.270 nan 0.000 0.481 1123 M N 1.846 121.278 119.600 -0.281 0.000 2.249 1123 M HA 0.127 4.607 4.480 0.000 0.000 0.340 1123 M C 0.881 177.286 176.300 0.174 0.000 1.166 1123 M CA 0.722 55.864 55.300 -0.264 0.000 1.115 1123 M CB 0.401 32.493 32.600 -0.847 0.000 1.606 1123 M HN 0.137 nan 8.290 nan 0.000 0.448 1124 R N 1.157 121.750 120.500 0.154 0.000 2.726 1124 R HA 0.422 4.762 4.340 0.000 0.000 0.272 1124 R C -0.006 176.369 176.300 0.125 0.000 1.097 1124 R CA -0.502 55.690 56.100 0.153 0.000 1.198 1124 R CB 0.353 30.685 30.300 0.054 0.000 1.114 1124 R HN 0.797 nan 8.270 nan 0.000 0.550 1125 A N 2.873 125.413 122.820 -0.467 0.000 2.511 1125 A HA 0.192 4.513 4.320 0.000 0.000 0.242 1125 A C -1.918 175.554 177.584 -0.187 0.000 1.069 1125 A CA -0.947 50.700 52.037 -0.650 0.000 0.763 1125 A CB -0.334 18.122 19.000 -0.906 0.000 1.001 1125 A HN 0.420 nan 8.150 nan 0.000 0.498 1126 P HA 0.201 nan 4.420 nan 0.000 0.276 1126 P C -0.243 176.819 177.300 -0.397 0.000 1.261 1126 P CA -0.355 62.457 63.100 -0.481 0.000 0.800 1126 P CB 0.675 31.785 31.700 -0.983 0.000 1.066 1127 D N -0.391 119.696 120.400 -0.522 0.000 2.149 1127 D HA -0.149 4.491 4.640 0.000 0.000 0.198 1127 D C 0.777 176.658 176.300 -0.698 0.000 0.990 1127 D CA 1.961 55.545 54.000 -0.694 0.000 0.839 1127 D CB -0.481 39.691 40.800 -1.047 0.000 0.948 1127 D HN 0.490 nan 8.370 nan 0.000 0.460 1128 Y N -0.473 119.709 120.300 -0.195 0.000 2.658 1128 Y HA 0.269 4.819 4.550 0.001 0.000 0.276 1128 Y C 0.888 176.821 175.900 0.055 0.000 1.167 1128 Y CA -0.414 57.602 58.100 -0.139 0.000 1.230 1128 Y CB 0.041 38.212 38.460 -0.480 0.000 1.144 1128 Y HN -0.283 nan 8.280 nan 0.000 0.529 1129 T N 1.084 115.674 114.554 0.060 0.000 2.882 1129 T HA 0.315 4.665 4.350 0.000 0.000 0.287 1129 T C 0.642 175.316 174.700 -0.043 0.000 1.014 1129 T CA -0.342 61.737 62.100 -0.035 0.000 1.049 1129 T CB 0.620 69.391 68.868 -0.163 0.000 1.001 1129 T HN 0.407 nan 8.240 nan 0.000 0.525 1130 T N 2.416 116.895 114.554 -0.125 0.000 2.874 1130 T HA 0.410 4.761 4.350 0.000 0.000 0.281 1130 T C -1.830 172.841 174.700 -0.049 0.000 0.994 1130 T CA -1.602 60.469 62.100 -0.048 0.000 1.015 1130 T CB 0.757 69.612 68.868 -0.022 0.000 1.028 1130 T HN 0.312 nan 8.240 nan 0.000 0.523 1131 P HA -0.073 nan 4.420 nan 0.000 0.215 1131 P C 1.178 178.503 177.300 0.041 0.000 1.153 1131 P CA 1.154 64.280 63.100 0.044 0.000 0.853 1131 P CB 0.021 31.746 31.700 0.043 0.000 0.788 1132 E N -1.422 118.782 120.200 0.008 0.000 2.106 1132 E HA -0.108 4.242 4.350 0.000 0.000 0.192 1132 E C 1.951 178.531 176.600 -0.033 0.000 0.984 1132 E CA 1.078 57.486 56.400 0.014 0.000 0.806 1132 E CB -0.670 29.040 29.700 0.018 0.000 0.750 1132 E HN 0.122 nan 8.360 nan 0.000 0.458 1133 M N -0.513 119.001 119.600 -0.144 0.000 2.229 1133 M HA -0.091 4.389 4.480 0.000 0.000 0.264 1133 M C 1.966 178.143 176.300 -0.205 0.000 1.063 1133 M CA 1.242 56.366 55.300 -0.293 0.000 1.114 1133 M CB -0.606 31.536 32.600 -0.763 0.000 1.387 1133 M HN 0.194 nan 8.290 nan 0.000 0.420 1134 Y N 1.242 121.399 120.300 -0.238 0.000 2.220 1134 Y HA -0.240 4.310 4.550 0.001 0.000 0.291 1134 Y C 2.562 178.365 175.900 -0.161 0.000 1.129 1134 Y CA 1.939 59.935 58.100 -0.173 0.000 1.161 1134 Y CB -0.545 37.860 38.460 -0.092 0.000 0.997 1134 Y HN 0.233 nan 8.280 nan 0.000 0.522 1135 Q N -0.069 119.633 119.800 -0.165 0.000 2.112 1135 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 1135 Q C 2.080 177.931 176.000 -0.247 0.000 0.987 1135 Q CA 2.779 58.455 55.803 -0.211 0.000 0.858 1135 Q CB -0.740 27.956 28.738 -0.069 0.000 0.905 1135 Q HN 0.479 nan 8.270 nan 0.000 0.420 1136 T N 0.109 114.556 114.554 -0.179 0.000 2.777 1136 T HA -0.111 4.240 4.350 0.000 0.000 0.266 1136 T C 1.759 176.242 174.700 -0.362 0.000 1.040 1136 T CA 1.518 63.524 62.100 -0.156 0.000 1.141 1136 T CB -0.201 68.668 68.868 0.002 0.000 0.868 1136 T HN 0.292 nan 8.240 nan 0.000 0.444 1137 M N 0.614 119.888 119.600 -0.543 0.000 2.073 1137 M HA -0.073 4.407 4.480 0.000 0.000 0.258 1137 M C 2.207 177.679 176.300 -1.379 0.000 1.070 1137 M CA 1.744 56.389 55.300 -1.092 0.000 1.103 1137 M CB -0.679 31.286 32.600 -1.058 0.000 1.321 1137 M HN 0.184 nan 8.290 nan 0.000 0.405 1138 L N -0.290 120.403 121.223 -0.884 0.000 2.079 1138 L HA -0.256 4.084 4.340 0.000 0.000 0.210 1138 L C 2.007 178.692 176.870 -0.308 0.000 1.081 1138 L CA 0.996 55.543 54.840 -0.488 0.000 0.752 1138 L CB -0.974 40.839 42.059 -0.410 0.000 0.896 1138 L HN 0.305 nan 8.230 nan 0.000 0.433 1139 D N -0.227 119.998 120.400 -0.290 0.000 2.092 1139 D HA -0.182 4.458 4.640 0.000 0.000 0.193 1139 D C 2.263 178.499 176.300 -0.107 0.000 0.994 1139 D CA 1.464 55.384 54.000 -0.133 0.000 0.828 1139 D CB -0.519 40.201 40.800 -0.134 0.000 0.963 1139 D HN 0.353 nan 8.370 nan 0.000 0.450 1140 C N 0.300 119.439 119.300 -0.268 0.000 2.411 1140 C HA -0.140 4.321 4.460 0.000 0.000 0.279 1140 C C 1.705 176.627 174.990 -0.113 0.000 1.288 1140 C CA -0.015 58.875 59.018 -0.213 0.000 1.764 1140 C CB -1.022 26.520 27.740 -0.330 0.000 1.974 1140 C HN 0.440 nan 8.230 nan 0.000 0.498 1141 W N 0.559 121.669 121.300 -0.316 0.000 3.433 1141 W HA 0.248 4.908 4.660 0.000 0.000 0.376 1141 W C 1.011 177.480 176.519 -0.083 0.000 1.160 1141 W CA -0.619 56.339 57.345 -0.645 0.000 1.832 1141 W CB -1.793 27.106 29.460 -0.935 0.000 1.011 1141 W HN 0.462 nan 8.180 nan 0.000 0.766 1142 H N 0.227 119.417 119.070 0.200 0.000 3.001 1142 H HA 0.028 4.584 4.556 0.001 0.000 0.334 1142 H C 1.556 177.089 175.328 0.342 0.000 1.034 1142 H CA 1.569 57.739 56.048 0.203 0.000 1.420 1142 H CB 1.092 30.919 29.762 0.108 0.000 1.405 1142 H HN 0.230 nan 8.280 nan 0.000 0.593 1143 G N 4.735 113.721 108.800 0.311 0.000 2.440 1143 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 1143 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 1143 G C 0.572 175.647 174.900 0.292 0.000 1.154 1143 G CA 0.273 45.547 45.100 0.289 0.000 0.767 1143 G HN 0.534 nan 8.290 nan 0.000 0.552 1144 E N 0.742 121.198 120.200 0.427 0.000 2.152 1144 E HA 0.199 4.549 4.350 0.000 0.000 0.285 1144 E C -1.419 175.263 176.600 0.137 0.000 1.043 1144 E CA -2.200 54.325 56.400 0.208 0.000 0.839 1144 E CB 1.721 31.493 29.700 0.120 0.000 1.069 1144 E HN 0.043 nan 8.360 nan 0.000 0.399 1145 P HA -0.174 nan 4.420 nan 0.000 0.216 1145 P C 1.197 178.512 177.300 0.025 0.000 1.150 1145 P CA 1.357 64.513 63.100 0.093 0.000 0.843 1145 P CB 0.226 31.970 31.700 0.073 0.000 0.787 1146 S N -1.696 113.994 115.700 -0.015 0.000 2.515 1146 S HA -0.072 4.398 4.470 0.000 0.000 0.231 1146 S C 1.680 176.207 174.600 -0.123 0.000 0.987 1146 S CA 0.598 58.768 58.200 -0.050 0.000 0.936 1146 S CB -0.770 62.407 63.200 -0.038 0.000 0.766 1146 S HN 0.124 nan 8.310 nan 0.000 0.528 1147 Q N 0.644 120.304 119.800 -0.234 0.000 2.384 1147 Q HA 0.254 4.595 4.340 0.000 0.000 0.207 1147 Q C 0.238 176.032 176.000 -0.342 0.000 0.904 1147 Q CA 0.113 55.636 55.803 -0.468 0.000 0.933 1147 Q CB 0.215 28.249 28.738 -1.174 0.000 1.077 1147 Q HN 0.625 nan 8.270 nan 0.000 0.522 1148 R N 2.199 122.620 120.500 -0.132 0.000 2.594 1148 R HA 0.161 4.501 4.340 0.000 0.000 0.272 1148 R C -2.085 174.167 176.300 -0.080 0.000 1.074 1148 R CA -1.315 54.768 56.100 -0.028 0.000 1.105 1148 R CB -0.180 30.153 30.300 0.055 0.000 1.008 1148 R HN 0.004 nan 8.270 nan 0.000 0.472 1149 P HA -0.027 nan 4.420 nan 0.000 0.272 1149 P C -0.291 176.913 177.300 -0.161 0.000 1.240 1149 P CA -0.226 62.808 63.100 -0.110 0.000 0.791 1149 P CB 0.578 32.216 31.700 -0.103 0.000 0.978 1150 T N -2.106 112.369 114.554 -0.131 0.000 2.847 1150 T HA 0.261 4.611 4.350 0.000 0.000 0.279 1150 T C 1.075 175.658 174.700 -0.194 0.000 0.984 1150 T CA -0.248 61.763 62.100 -0.149 0.000 0.988 1150 T CB 0.011 68.857 68.868 -0.037 0.000 1.040 1150 T HN 0.098 nan 8.240 nan 0.000 0.528 1151 F N 0.489 120.401 119.950 -0.063 0.000 2.186 1151 F HA 0.015 4.543 4.527 0.002 0.000 0.299 1151 F C 3.095 178.846 175.800 -0.081 0.000 1.090 1151 F CA 1.270 59.194 58.000 -0.127 0.000 1.307 1151 F CB -0.944 37.956 39.000 -0.166 0.000 1.019 1151 F HN 0.562 nan 8.300 nan 0.000 0.489 1152 S N -0.104 115.669 115.700 0.122 0.000 2.359 1152 S HA -0.249 4.221 4.470 0.000 0.000 0.223 1152 S C 1.936 176.581 174.600 0.076 0.000 1.039 1152 S CA 1.744 59.993 58.200 0.082 0.000 1.042 1152 S CB -0.440 62.797 63.200 0.062 0.000 0.915 1152 S HN 0.456 nan 8.310 nan 0.000 0.439 1153 E N 0.714 120.941 120.200 0.046 0.000 2.118 1153 E HA -0.120 4.231 4.350 0.000 0.000 0.195 1153 E C 2.067 178.722 176.600 0.092 0.000 0.992 1153 E CA 0.960 57.387 56.400 0.045 0.000 0.804 1153 E CB -0.298 29.399 29.700 -0.005 0.000 0.741 1153 E HN 0.420 nan 8.360 nan 0.000 0.458 1154 L N 0.347 121.613 121.223 0.073 0.000 2.056 1154 L HA -0.168 4.173 4.340 0.000 0.000 0.207 1154 L C 2.456 179.456 176.870 0.218 0.000 1.078 1154 L CA 0.599 55.526 54.840 0.146 0.000 0.749 1154 L CB -0.342 41.749 42.059 0.053 0.000 0.901 1154 L HN 0.046 nan 8.230 nan 0.000 0.433 1155 V N -0.122 119.891 119.914 0.165 0.000 2.287 1155 V HA -0.293 3.827 4.120 0.000 0.000 0.248 1155 V C 2.455 178.747 176.094 0.330 0.000 1.053 1155 V CA 1.829 64.247 62.300 0.197 0.000 1.027 1155 V CB -0.455 31.405 31.823 0.061 0.000 0.646 1155 V HN 0.465 nan 8.190 nan 0.000 0.447 1156 E N -0.601 119.739 120.200 0.232 0.000 2.038 1156 E HA -0.290 4.061 4.350 0.000 0.000 0.195 1156 E C 2.226 178.961 176.600 0.225 0.000 1.000 1156 E CA 1.798 58.324 56.400 0.210 0.000 0.803 1156 E CB -0.286 29.504 29.700 0.150 0.000 0.750 1156 E HN 0.717 nan 8.360 nan 0.000 0.448 1157 H N 0.857 120.001 119.070 0.122 0.000 2.353 1157 H HA -0.024 4.532 4.556 0.000 0.000 0.300 1157 H C 2.035 177.433 175.328 0.116 0.000 1.090 1157 H CA 1.325 57.429 56.048 0.094 0.000 1.327 1157 H CB -0.237 29.569 29.762 0.073 0.000 1.383 1157 H HN 0.029 nan 8.280 nan 0.000 0.508 1158 L N -0.821 120.480 121.223 0.129 0.000 2.141 1158 L HA -0.034 4.307 4.340 0.000 0.000 0.209 1158 L C 2.744 179.614 176.870 0.000 0.000 1.094 1158 L CA 0.998 55.905 54.840 0.110 0.000 0.763 1158 L CB -0.650 41.646 42.059 0.395 0.000 0.908 1158 L HN 0.452 nan 8.230 nan 0.000 0.437 1159 G N -0.221 108.601 108.800 0.037 0.000 2.448 1159 G HA2 -0.229 3.732 3.960 0.000 0.000 0.219 1159 G HA3 -0.229 3.732 3.960 0.000 0.000 0.219 1159 G C 1.399 176.185 174.900 -0.190 0.000 1.127 1159 G CA 0.513 45.436 45.100 -0.296 0.000 0.766 1159 G HN 0.323 nan 8.290 nan 0.000 0.552 1160 N N 0.270 118.918 118.700 -0.087 0.000 2.333 1160 N HA 0.063 4.803 4.740 0.000 0.000 0.178 1160 N C 2.261 177.709 175.510 -0.104 0.000 1.018 1160 N CA 0.308 53.317 53.050 -0.070 0.000 0.882 1160 N CB -0.145 38.341 38.487 -0.003 0.000 0.984 1160 N HN 0.275 nan 8.380 nan 0.000 0.434 1161 L N 0.693 121.820 121.223 -0.161 0.000 2.093 1161 L HA -0.056 4.284 4.340 0.000 0.000 0.208 1161 L C 2.310 179.122 176.870 -0.096 0.000 1.085 1161 L CA 0.693 55.450 54.840 -0.139 0.000 0.755 1161 L CB -0.390 41.555 42.059 -0.191 0.000 0.904 1161 L HN 0.134 nan 8.230 nan 0.000 0.435 1162 L N -0.540 120.596 121.223 -0.144 0.000 2.046 1162 L HA -0.229 4.111 4.340 0.000 0.000 0.208 1162 L C 2.811 179.605 176.870 -0.126 0.000 1.077 1162 L CA 1.305 56.048 54.840 -0.161 0.000 0.747 1162 L CB -0.298 41.570 42.059 -0.318 0.000 0.896 1162 L HN 0.414 nan 8.230 nan 0.000 0.432 1163 Q N -0.947 118.777 119.800 -0.127 0.000 2.245 1163 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 1163 Q C 2.214 178.180 176.000 -0.056 0.000 0.955 1163 Q CA 1.256 57.006 55.803 -0.087 0.000 0.870 1163 Q CB -0.072 28.618 28.738 -0.080 0.000 0.945 1163 Q HN 0.503 nan 8.270 nan 0.000 0.461 1164 A N 1.257 124.047 122.820 -0.049 0.000 1.929 1164 A HA -0.145 4.175 4.320 0.000 0.000 0.216 1164 A C 1.972 179.549 177.584 -0.013 0.000 1.176 1164 A CA 1.201 53.221 52.037 -0.029 0.000 0.628 1164 A CB -0.438 18.548 19.000 -0.023 0.000 0.816 1164 A HN 0.328 nan 8.150 nan 0.000 0.444 1165 N N 0.115 118.818 118.700 0.005 0.000 2.092 1165 N HA 0.004 4.744 4.740 0.000 0.000 0.189 1165 N C 1.087 176.614 175.510 0.028 0.000 1.040 1165 N CA 0.943 54.030 53.050 0.062 0.000 0.845 1165 N CB -0.121 38.422 38.487 0.094 0.000 1.017 1165 N HN 0.437 nan 8.380 nan 0.000 0.426 1166 A N 0.000 122.814 122.820 -0.011 0.000 2.254 1166 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1166 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1166 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 1166 A HN 0.000 nan 8.150 nan 0.000 0.486